For BMRB entry 25150: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.204 0.090 RESID 6 (K): C 176.970 176.970 178.992 -2.022 RESID 6 (K): CA 58.370 58.370 59.402 -1.032 RESID 6 (K): CB 32.480 32.480 32.435 0.045 RESID 7 (R): N 119.704 119.704 119.836 -0.132 RESID 7 (R): HA 4.198 4.198 4.095 0.103 RESID 7 (R): C 178.270 178.270 178.828 -0.558 RESID 7 (R): CA 59.030 59.030 58.752 0.278 RESID 7 (R): CB 28.560 28.560 29.665 -1.105 RESID 7 (R): H 8.599 8.599 8.292 0.307 RESID 8 (L): N 119.704 119.704 119.166 0.538 RESID 8 (L): HA 4.090 4.090 3.995 0.095 RESID 8 (L): C 178.980 178.980 179.257 -0.277 RESID 8 (L): CA 58.290 58.290 57.722 0.568 RESID 8 (L): CB 42.060 42.060 41.296 0.764 RESID 8 (L): H 8.599 8.599 7.987 0.612 RESID 9 (Q): N 117.512 117.512 119.027 -1.515 RESID 9 (Q): HA 4.037 4.037 3.955 0.082 RESID 9 (Q): C 178.610 178.610 178.234 0.376 RESID 9 (Q): CA 59.310 59.310 59.459 -0.149 RESID 9 (Q): CB 28.480 28.480 28.494 -0.014 RESID 9 (Q): H 8.066 8.066 8.656 -0.590 RESID 10 (K): N 119.556 119.556 120.493 -0.937 RESID 10 (K): HA 4.080 4.080 3.933 0.147 RESID 10 (K): C 180.040 180.040 178.974 1.066 RESID 10 (K): CA 59.680 59.680 59.840 -0.160 RESID 10 (K): CB 32.460 32.460 32.450 0.009 RESID 10 (K): H 7.678 7.678 8.245 -0.567 RESID 11 (E): N 120.347 120.347 119.857 0.490 RESID 11 (E): HA 4.176 4.176 4.134 0.042 RESID 11 (E): C 178.770 178.770 178.736 0.034 RESID 11 (E): CA 61.040 61.040 59.140 1.900 RESID 11 (E): CB 30.660 30.660 29.509 1.151 RESID 11 (E): H 8.533 8.533 8.140 0.393 RESID 12 (L): N 123.285 123.285 121.542 1.743 RESID 12 (L): C 178.570 178.570 178.548 0.022 RESID 12 (L): CA 58.120 58.120 58.102 0.017 RESID 12 (L): CB 41.080 41.080 41.771 -0.691 RESID 12 (L): H 8.685 8.685 8.394 0.291 RESID 13 (L): N 118.881 118.881 117.629 1.252 RESID 13 (L): HA 3.997 3.997 3.858 0.139 RESID 13 (L): C 179.260 179.260 178.780 0.480 RESID 13 (L): CA 57.900 57.900 57.758 0.142 RESID 13 (L): CB 41.890 41.890 41.213 0.677 RESID 13 (L): H 7.588 7.588 8.091 -0.503 RESID 14 (A): N 120.667 120.667 122.748 -2.081 RESID 14 (A): HA 4.190 4.190 4.014 0.176 RESID 14 (A): C 176.270 176.270 179.625 -3.355 RESID 14 (A): CA 55.190 55.190 55.272 -0.082 RESID 14 (A): CB 18.030 18.030 18.247 -0.217 RESID 14 (A): H 7.617 7.617 8.060 -0.443 RESID 15 (L): N 119.965 119.965 116.557 3.408 RESID 15 (L): CA 57.450 57.450 56.652 0.798 RESID 15 (L): CB 42.260 42.260 41.654 0.606 RESID 15 (L): H 7.726 7.726 7.953 -0.227 RESID 16 (Q): N 115.381 115.381 116.991 -1.610 RESID 16 (Q): HA 3.978 3.978 4.135 -0.157 RESID 16 (Q): C 177.950 177.950 177.824 0.126 RESID 16 (Q): CA 58.460 58.460 57.525 0.935 RESID 16 (Q): CB 29.790 29.790 28.699 1.091 RESID 16 (Q): H 8.028 8.028 8.168 -0.141 RESID 17 (N): N 114.975 114.975 117.363 -2.388 RESID 17 (N): HA 4.630 4.630 4.610 0.020 RESID 17 (N): C 175.303 175.303 175.416 -0.113 RESID 17 (N): CA 54.880 54.880 55.033 -0.153 RESID 17 (N): CB 39.850 39.850 39.516 0.334 RESID 17 (N): H 8.136 8.136 8.245 -0.109 RESID 18 (D): N 119.698 119.698 118.512 1.186 RESID 18 (D): CA 52.460 52.460 51.189 1.271 RESID 18 (D): CB 41.510 41.510 42.309 -0.799 RESID 18 (D): H 8.218 8.218 8.232 -0.014 RESID 21 (P): HA 4.315 4.315 4.324 -0.009 RESID 21 (P): C 177.867 177.867 177.872 -0.005 RESID 21 (P): CA 63.820 63.820 64.193 -0.373 RESID 21 (P): CB 31.570 31.570 31.830 -0.260 RESID 22 (G): N 111.293 111.293 111.419 -0.126 RESID 22 (G): C 174.342 174.342 174.338 0.004 RESID 22 (G): CA 45.990 45.990 45.086 0.904 RESID 22 (G): H 8.506 8.506 8.659 -0.153 RESID 23 (M): N 118.966 118.966 119.983 -1.017 RESID 23 (M): HA 5.699 5.699 5.701 -0.002 RESID 23 (M): C 175.386 175.386 175.890 -0.504 RESID 23 (M): CA 55.270 55.270 53.199 2.071 RESID 23 (M): CB 35.890 35.890 34.327 1.563 RESID 23 (M): H 8.017 8.017 7.964 0.053 RESID 24 (T): N 112.647 112.647 118.031 -5.384 RESID 24 (T): HA 4.596 4.596 4.585 0.011 RESID 24 (T): C 173.407 173.407 172.812 0.595 RESID 24 (T): CA 60.850 60.850 61.758 -0.908 RESID 24 (T): CB 72.360 72.360 72.199 0.161 RESID 24 (T): H 8.565 8.565 8.785 -0.220 RESID 25 (L): N 126.920 126.920 128.360 -1.440 RESID 25 (L): HA 4.296 4.296 4.890 -0.594 RESID 25 (L): C 175.624 175.624 175.201 0.423 RESID 25 (L): CA 56.170 56.170 53.911 2.259 RESID 25 (L): CB 42.710 42.710 43.550 -0.840 RESID 25 (L): H 9.189 9.189 8.758 0.431 RESID 26 (N): N 127.108 127.108 125.802 1.306 RESID 26 (N): C 173.783 173.783 173.797 -0.014 RESID 26 (N): CA 54.100 54.100 51.780 2.320 RESID 26 (N): CB 40.370 40.370 40.266 0.104 RESID 26 (N): H 9.000 9.000 8.995 0.005 RESID 27 (E): N 108.990 108.990 126.227 -17.237 RESID 27 (E): CA 56.610 56.610 57.453 -0.843 RESID 27 (E): H 7.631 7.631 8.608 -0.977 RESID 30 (V): C 177.011 177.011 176.591 0.420 RESID 30 (V): CA 55.230 55.230 60.276 -5.046 RESID 30 (V): CB 30.860 30.860 35.366 -4.506 RESID 31 (Q): N 125.960 125.960 122.396 3.564 RESID 31 (Q): CA 58.430 58.430 58.204 0.226 RESID 31 (Q): CB 29.130 29.130 28.078 1.052 RESID 31 (Q): H 7.880 7.880 8.900 -1.020 RESID 34 (I): HA 4.660 4.660 4.568 0.092 RESID 34 (I): C 178.642 178.642 174.882 3.760 RESID 34 (I): CA 54.970 54.970 58.348 -3.378 RESID 34 (I): CB 42.000 42.000 41.708 0.292 RESID 35 (T): N 110.980 110.980 119.242 -8.262 RESID 35 (T): CA 61.070 61.070 63.307 -2.237 RESID 35 (T): CB 69.090 69.090 69.336 -0.246 RESID 35 (T): H 7.825 7.825 8.542 -0.717 RESID 36 (Q): HA 5.624 5.624 5.414 0.210 RESID 36 (Q): C 174.178 174.178 174.902 -0.724 RESID 36 (Q): CA 55.090 55.090 54.619 0.471 RESID 36 (Q): CB 32.290 32.290 33.152 -0.862 RESID 37 (W): N 123.942 123.942 123.843 0.099 RESID 37 (W): HA 5.576 5.576 5.018 0.558 RESID 37 (W): C 174.959 174.959 175.264 -0.305 RESID 37 (W): CA 53.630 53.630 54.522 -0.892 RESID 37 (W): CB 32.950 32.950 32.008 0.942 RESID 37 (W): H 9.242 9.242 9.200 0.042 RESID 38 (I): N 121.559 121.559 122.735 -1.176 RESID 38 (I): HA 5.279 5.279 5.330 -0.051 RESID 38 (I): CA 59.430 59.430 58.873 0.557 RESID 38 (I): CB 39.240 39.240 39.077 0.163 RESID 38 (I): H 8.778 8.778 8.933 -0.155 RESID 39 (V): N 128.719 128.719 127.053 1.666 RESID 39 (V): HA 4.581 4.581 4.853 -0.272 RESID 39 (V): C 175.175 175.175 174.895 0.280 RESID 39 (V): CA 61.250 61.250 60.487 0.763 RESID 39 (V): CB 35.850 35.850 35.210 0.640 RESID 39 (V): H 9.533 9.533 9.063 0.470 RESID 40 (D): N 128.451 128.451 128.166 0.285 RESID 40 (D): HA 5.218 5.218 4.957 0.261 RESID 40 (D): C 175.157 175.157 174.545 0.612 RESID 40 (D): CA 55.310 55.310 53.947 1.363 RESID 40 (D): CB 42.500 42.500 41.845 0.655 RESID 40 (D): H 9.165 9.165 8.946 0.219 RESID 41 (M): N 120.544 120.544 127.919 -7.375 RESID 41 (M): HA 5.467 5.467 5.057 0.410 RESID 41 (M): C 173.590 173.590 174.226 -0.636 RESID 41 (M): CA 54.610 54.610 54.405 0.205 RESID 41 (M): CB 37.490 37.490 35.794 1.696 RESID 41 (M): H 8.756 8.756 9.039 -0.283 RESID 42 (E): N 125.740 125.740 128.823 -3.083 RESID 42 (E): HA 5.010 5.010 4.992 0.018 RESID 42 (E): C 177.323 177.323 177.183 0.140 RESID 42 (E): CA 54.480 54.480 55.115 -0.635 RESID 42 (E): CB 32.260 32.260 32.418 -0.158 RESID 42 (E): H 8.706 8.706 8.249 0.457 RESID 43 (G): N 111.314 111.314 113.275 -1.961 RESID 43 (G): C 174.121 174.121 173.589 0.532 RESID 43 (G): CA 45.390 45.390 45.065 0.325 RESID 43 (G): H 8.917 8.917 8.811 0.106 RESID 44 (A): N 128.665 128.665 126.835 1.830 RESID 44 (A): CA 51.060 51.060 50.217 0.843 RESID 44 (A): CB 18.470 18.470 18.884 -0.414 RESID 44 (A): H 8.918 8.918 8.511 0.407 RESID 45 (P): HA 4.300 4.300 4.134 0.166 RESID 45 (P): C 177.598 177.598 177.480 0.118 RESID 45 (P): CA 63.410 63.410 64.623 -1.213 RESID 45 (P): CB 31.790 31.790 31.183 0.607 RESID 46 (G): N 111.319 111.319 113.433 -2.114 RESID 46 (G): C 174.290 174.290 174.714 -0.424 RESID 46 (G): CA 45.910 45.910 45.221 0.689 RESID 46 (G): H 9.449 9.449 9.340 0.109 RESID 47 (T): N 107.981 107.981 112.042 -4.061 RESID 47 (T): HA 4.801 4.801 4.642 0.159 RESID 47 (T): C 176.158 176.158 175.964 0.194 RESID 47 (T): CA 60.380 60.380 59.889 0.492 RESID 47 (T): CB 73.420 73.420 71.268 2.152 RESID 47 (T): H 7.426 7.426 7.551 -0.125 RESID 48 (L): N 119.132 119.132 119.842 -0.710 RESID 48 (L): HA 4.057 4.057 4.135 -0.078 RESID 48 (L): C 175.907 175.907 176.515 -0.608 RESID 48 (L): CA 56.490 56.490 55.367 1.123 RESID 48 (L): CB 41.620 41.620 41.263 0.357 RESID 48 (L): H 8.966 8.966 8.879 0.087 RESID 49 (Y): N 113.649 113.649 114.215 -0.566 RESID 49 (Y): HA 4.825 4.825 4.807 0.018 RESID 49 (Y): C 174.634 174.634 175.330 -0.696 RESID 49 (Y): CA 56.110 56.110 56.857 -0.747 RESID 49 (Y): CB 38.390 38.390 39.547 -1.157 RESID 49 (Y): H 7.205 7.205 7.583 -0.378 RESID 50 (E): N 122.006 122.006 121.248 0.758 RESID 50 (E): HA 3.477 3.477 4.061 -0.584 RESID 50 (E): C 177.182 177.182 177.619 -0.437 RESID 50 (E): CA 58.100 58.100 58.306 -0.206 RESID 50 (E): CB 30.040 30.040 29.207 0.833 RESID 50 (E): H 6.934 6.934 7.380 -0.446 RESID 51 (G): N 115.165 115.165 116.198 -1.033 RESID 51 (G): C 173.997 173.997 174.510 -0.513 RESID 51 (G): CA 45.500 45.500 45.226 0.274 RESID 51 (G): H 8.752 8.752 8.555 0.197 RESID 52 (E): N 120.251 120.251 121.732 -1.481 RESID 52 (E): HA 3.970 3.970 4.372 -0.402 RESID 52 (E): CA 56.440 56.440 55.243 1.197 RESID 52 (E): CB 32.700 32.700 31.248 1.452 RESID 52 (E): H 7.900 7.900 8.148 -0.248 RESID 53 (K): N 120.435 120.435 121.453 -1.018 RESID 53 (K): HA 4.686 4.686 5.067 -0.381 RESID 53 (K): C 175.285 175.285 175.538 -0.253 RESID 53 (K): CA 55.380 55.380 54.990 0.390 RESID 53 (K): CB 34.060 34.060 34.401 -0.341 RESID 53 (K): H 8.046 8.046 8.247 -0.201 RESID 54 (F): N 122.724 122.724 121.317 1.407 RESID 54 (F): HA 5.520 5.520 5.042 0.478 RESID 54 (F): C 175.151 175.151 174.740 0.411 RESID 54 (F): CA 54.690 54.690 56.839 -2.149 RESID 54 (F): CB 43.600 43.600 43.435 0.165 RESID 54 (F): H 9.082 9.082 8.999 0.083 RESID 55 (Q): N 121.971 121.971 119.373 2.598 RESID 55 (Q): HA 5.351 5.351 5.583 -0.232 RESID 55 (Q): C 173.802 173.802 175.531 -1.729 RESID 55 (Q): CA 56.200 56.200 53.933 2.267 RESID 55 (Q): CB 34.320 34.320 31.812 2.507 RESID 55 (Q): H 10.001 10.001 8.688 1.313 RESID 56 (L): N 124.898 124.898 121.677 3.221 RESID 56 (L): HA 4.692 4.692 5.055 -0.363 RESID 56 (L): C 174.265 174.265 175.377 -1.112 RESID 56 (L): CA 53.420 53.420 53.478 -0.058 RESID 56 (L): CB 46.690 46.690 45.271 1.419 RESID 56 (L): H 9.573 9.573 8.940 0.633 RESID 57 (L): N 124.234 124.234 123.338 0.896 RESID 57 (L): HA 5.170 5.170 5.288 -0.118 RESID 57 (L): C 174.551 174.551 174.545 0.006 RESID 57 (L): CA 53.670 53.670 53.180 0.490 RESID 57 (L): CB 45.520 45.520 45.287 0.233 RESID 57 (L): H 8.890 8.890 8.938 -0.048 RESID 58 (F): N 124.003 124.003 127.587 -3.584 RESID 58 (F): HA 4.750 4.750 4.839 -0.089 RESID 58 (F): C 174.407 174.407 174.405 0.002 RESID 58 (F): CA 56.000 56.000 56.051 -0.051 RESID 58 (F): CB 42.940 42.940 40.071 2.869 RESID 58 (F): H 9.134 9.134 9.413 -0.279 RESID 59 (K): N 120.089 120.089 124.898 -4.809 RESID 59 (K): HA 4.883 4.883 4.498 0.385 RESID 59 (K): C 175.192 175.192 174.765 0.427 RESID 59 (K): CA 54.820 54.820 55.078 -0.258 RESID 59 (K): CB 35.530 35.530 33.976 1.554 RESID 59 (K): H 8.732 8.732 8.514 0.218 RESID 60 (F): N 123.988 123.988 126.269 -2.281 RESID 60 (F): HA 4.304 4.304 4.505 -0.201 RESID 60 (F): C 174.636 174.636 175.392 -0.756 RESID 60 (F): CA 57.250 57.250 57.201 0.049 RESID 60 (F): CB 41.160 41.160 40.480 0.680 RESID 60 (F): H 8.649 8.649 8.509 0.140 RESID 61 (S): N 117.599 117.599 117.029 0.570 RESID 61 (S): C 174.771 174.771 174.809 -0.038 RESID 61 (S): CA 57.130 57.130 57.150 -0.020 RESID 61 (S): CB 66.030 66.030 64.932 1.098 RESID 61 (S): H 8.066 8.066 8.556 -0.489 RESID 62 (S): N 119.994 119.994 115.788 4.206 RESID 62 (S): CA 61.650 61.650 59.924 1.726 RESID 62 (S): H 8.265 8.265 8.642 -0.377 RESID 63 (R): HA 4.450 4.450 4.281 0.169 RESID 63 (R): C 175.086 175.086 177.549 -2.463 RESID 63 (R): CA 57.670 57.670 57.173 0.497 RESID 63 (R): CB 30.050 30.050 30.469 -0.419 RESID 64 (Y): N 120.957 120.957 124.394 -3.437 RESID 64 (Y): CA 59.680 59.680 58.654 1.026 RESID 64 (Y): CB 38.720 38.720 39.348 -0.628 RESID 64 (Y): H 7.471 7.471 8.124 -0.653 RESID 65 (P): HA 3.670 3.670 3.816 -0.146 RESID 65 (P): C 174.345 174.345 175.541 -1.196 RESID 65 (P): CA 63.460 63.460 62.666 0.794 RESID 65 (P): CB 33.370 33.370 30.832 2.538 RESID 66 (F): N 126.070 126.070 120.559 5.511 RESID 66 (F): HA 4.243 4.243 4.692 -0.449 RESID 66 (F): C 175.867 175.867 175.054 0.813 RESID 66 (F): CA 61.080 61.080 59.056 2.024 RESID 66 (F): CB 38.010 38.010 39.540 -1.530 RESID 66 (F): H 8.630 8.630 8.166 0.464 RESID 67 (D): N 118.021 118.021 118.827 -0.806 RESID 67 (D): HA 3.959 3.959 4.655 -0.696 RESID 67 (D): CA 5.630 5.630 53.245 -47.615 RESID 67 (D): CB 34.840 34.840 42.621 -7.781 RESID 67 (D): H 7.126 7.126 7.604 -0.478 RESID 68 (S): N 120.730 120.730 120.892 -0.162 RESID 68 (S): CA 55.750 55.750 56.249 -0.499 RESID 68 (S): CB 61.900 61.900 62.414 -0.514 RESID 68 (S): H 8.091 8.091 7.927 0.164 RESID 69 (P): HA 4.356 4.356 4.257 0.099 RESID 69 (P): CA 62.080 62.080 62.115 -0.035 RESID 69 (P): CB 32.710 32.710 32.353 0.357 RESID 70 (Q): N 119.493 119.493 120.410 -0.917 RESID 70 (Q): CA 55.070 55.070 55.377 -0.307 RESID 70 (Q): CB 30.490 30.490 29.102 1.388 RESID 70 (Q): H 8.049 8.049 8.132 -0.083 RESID 71 (V): HA 4.400 4.400 4.649 -0.249 RESID 71 (V): CA 59.810 59.810 60.376 -0.566 RESID 71 (V): CB 32.840 32.840 32.743 0.097 RESID 72 (M): N 120.767 120.767 122.598 -1.831 RESID 72 (M): HA 4.731 4.731 4.856 -0.125 RESID 72 (M): C 174.779 174.779 174.825 -0.046 RESID 72 (M): CA 54.390 54.390 53.791 0.599 RESID 72 (M): CB 36.140 36.140 37.730 -1.590 RESID 72 (M): H 8.245 8.245 8.271 -0.026 RESID 73 (F): N 120.458 120.458 120.159 0.299 RESID 73 (F): HA 5.214 5.214 5.245 -0.031 RESID 73 (F): C 175.404 175.404 176.485 -1.081 RESID 73 (F): CA 59.580 59.580 59.309 0.272 RESID 73 (F): CB 40.620 40.620 39.978 0.642 RESID 73 (F): H 9.193 9.193 8.850 0.343 RESID 74 (T): N 113.842 113.842 115.596 -1.754 RESID 74 (T): HA 4.777 4.777 4.641 0.136 RESID 74 (T): C 173.551 173.551 174.267 -0.716 RESID 74 (T): CA 59.580 59.580 60.037 -0.457 RESID 74 (T): CB 71.300 71.300 70.836 0.464 RESID 74 (T): H 8.894 8.894 8.844 0.050 RESID 75 (G): N 109.259 109.259 109.170 0.089 RESID 75 (G): C 173.980 173.980 174.262 -0.282 RESID 75 (G): CA 44.710 44.710 45.688 -0.978 RESID 75 (G): H 8.058 8.058 8.364 -0.306 RESID 76 (E): N 116.661 116.661 122.727 -6.066 RESID 76 (E): HA 4.141 4.141 4.456 -0.315 RESID 76 (E): C 176.624 176.624 175.373 1.251 RESID 76 (E): CA 58.040 58.040 55.922 2.119 RESID 76 (E): CB 30.910 30.910 29.932 0.978 RESID 76 (E): H 8.356 8.356 8.671 -0.315 RESID 77 (N): N 118.469 118.469 118.828 -0.359 RESID 77 (N): HA 5.110 5.110 4.894 0.216 RESID 77 (N): C 176.525 176.525 173.187 3.338 RESID 77 (N): CA 52.240 52.240 53.307 -1.067 RESID 77 (N): CB 39.710 39.710 39.678 0.032 RESID 77 (N): H 8.614 8.614 7.728 0.886 RESID 78 (I): N 117.605 117.605 124.904 -7.299 RESID 78 (I): CA 59.390 59.390 56.400 2.990 RESID 78 (I): CB 41.640 41.640 37.823 3.817 RESID 78 (I): H 7.736 7.736 8.259 -0.523 RESID 79 (P): C 176.134 176.134 175.943 0.191 RESID 79 (P): CA 62.830 62.830 61.793 1.037 RESID 79 (P): CB 31.160 31.160 31.851 -0.691 RESID 80 (V): N 123.378 123.378 121.456 1.922 RESID 80 (V): CA 62.830 62.830 62.516 0.314 RESID 80 (V): CB 29.920 29.920 31.873 -1.953 RESID 80 (V): H 8.297 8.297 8.372 -0.075 RESID 82 (P): C 176.169 176.169 176.677 -0.508 RESID 82 (P): CA 64.710 64.710 64.635 0.075 RESID 82 (P): CB 31.670 31.670 31.692 -0.022 RESID 83 (H): N 121.199 121.199 112.715 8.484 RESID 83 (H): HA 4.841 4.841 4.844 -0.003 RESID 83 (H): C 173.457 173.457 173.611 -0.154 RESID 83 (H): CA 54.680 54.680 55.655 -0.975 RESID 83 (H): CB 31.230 31.230 31.059 0.171 RESID 83 (H): H 10.996 10.996 8.736 2.260 RESID 84 (V): N 121.050 121.050 121.242 -0.192 RESID 84 (V): HA 4.777 4.777 4.983 -0.206 RESID 84 (V): C 175.155 175.155 174.673 0.482 RESID 84 (V): CA 61.100 61.100 60.891 0.209 RESID 84 (V): CB 34.110 34.110 34.062 0.048 RESID 84 (V): H 8.058 8.058 7.726 0.332 RESID 85 (Y): N 126.195 126.195 125.248 0.947 RESID 85 (Y): HA 4.685 4.685 4.811 -0.126 RESID 85 (Y): C 179.268 179.268 177.425 1.843 RESID 85 (Y): CA 59.390 59.390 57.685 1.704 RESID 85 (Y): CB 41.270 41.270 40.321 0.949 RESID 85 (Y): H 9.136 9.136 9.194 -0.058 RESID 86 (S): N 115.546 115.546 117.273 -1.727 RESID 86 (S): HA 3.935 3.935 4.259 -0.324 RESID 86 (S): C 174.309 174.309 174.974 -0.665 RESID 86 (S): CA 61.890 61.890 60.936 0.954 RESID 86 (S): CB 62.230 62.230 63.077 -0.847 RESID 86 (S): H 10.052 10.052 8.960 1.092 RESID 87 (N): N 116.470 116.470 117.684 -1.214 RESID 87 (N): C 175.624 175.624 176.209 -0.585 RESID 87 (N): CA 52.340 52.340 52.477 -0.138 RESID 87 (N): CB 37.490 37.490 37.588 -0.098 RESID 87 (N): H 7.331 7.331 8.082 -0.751 RESID 88 (G): N 108.412 108.412 107.675 0.737 RESID 88 (G): C 174.247 174.247 174.037 0.210 RESID 88 (G): CA 45.910 45.910 45.212 0.698 RESID 88 (G): H 8.737 8.737 8.443 0.294 RESID 89 (H): N 119.508 119.508 122.502 -2.994 RESID 89 (H): CA 56.300 56.300 57.645 -1.345 RESID 89 (H): CB 31.860 31.860 30.613 1.247 RESID 89 (H): H 7.494 7.494 8.863 -1.369 RESID 90 (I): HA 4.414 4.414 4.708 -0.294 RESID 90 (I): C 174.510 174.510 175.493 -0.983 RESID 90 (I): CA 58.320 58.320 60.161 -1.841 RESID 90 (I): CB 39.280 39.280 39.728 -0.448 RESID 91 (C): N 123.587 123.587 128.533 -4.946 RESID 91 (C): CA 63.580 63.580 57.992 5.588 RESID 91 (C): CB 33.390 33.390 25.806 7.584 RESID 91 (C): H 7.304 7.304 8.824 -1.520 RESID 92 (L): HA 4.670 4.670 4.618 0.052 RESID 92 (L): C 175.822 175.822 177.803 -1.981 RESID 92 (L): CA 59.460 59.460 53.612 5.848 RESID 92 (L): CB 41.420 41.420 45.945 -4.525 RESID 93 (S): N 111.707 111.707 119.680 -7.973 RESID 93 (S): HA 4.331 4.331 4.308 0.023 RESID 93 (S): C 177.433 177.433 176.548 0.885 RESID 93 (S): CA 62.150 62.150 60.417 1.733 RESID 93 (S): H 9.037 9.037 8.839 0.198 RESID 94 (I): N 118.993 118.993 121.334 -2.341 RESID 94 (I): HA 173.538 173.538 3.956 169.582 RESID 94 (I): CA 64.310 64.310 63.316 0.994 RESID 94 (I): CB 37.900 37.900 37.976 -0.076 RESID 94 (I): H 7.859 7.859 8.134 -0.275 RESID 95 (L): N 113.763 113.763 116.305 -2.542 RESID 95 (L): HA 4.652 4.652 4.299 0.353 RESID 95 (L): C 178.458 178.458 177.730 0.728 RESID 95 (L): CA 55.330 55.330 55.853 -0.523 RESID 95 (L): CB 42.080 42.080 41.708 0.372 RESID 95 (L): H 7.351 7.351 7.641 -0.290 RESID 96 (T): N 109.929 109.929 112.568 -2.639 RESID 96 (T): HA 4.338 4.338 4.555 -0.217 RESID 96 (T): C 175.947 175.947 176.379 -0.432 RESID 96 (T): CA 60.960 60.960 62.876 -1.916 RESID 96 (T): CB 69.280 69.280 69.077 0.203 RESID 96 (T): H 7.794 7.794 7.978 -0.184 RESID 97 (E): N 123.314 123.314 120.864 2.450 RESID 97 (E): HA 4.317 4.317 4.168 0.149 RESID 97 (E): C 176.907 176.907 177.119 -0.212 RESID 97 (E): CA 58.680 58.680 58.818 -0.138 RESID 97 (E): CB 30.790 30.790 29.468 1.321 RESID 97 (E): H 8.913 8.913 8.543 0.370 RESID 98 (D): N 116.420 116.420 116.826 -0.406 RESID 98 (D): CA 54.190 54.190 54.014 0.176 RESID 98 (D): CB 41.500 41.500 41.066 0.434 RESID 98 (D): H 8.124 8.124 8.020 0.104 RESID 99 (W): HA 4.420 4.420 4.556 -0.136 RESID 99 (W): C 176.495 176.495 174.984 1.511 RESID 99 (W): CA 59.430 59.430 58.832 0.598 RESID 99 (W): CB 29.580 29.580 30.184 -0.604 RESID 100 (S): N 120.993 120.993 120.239 0.754 RESID 100 (S): CA 55.370 55.370 54.481 0.889 RESID 100 (S): CB 64.860 64.860 64.698 0.162 RESID 100 (S): H 5.703 5.703 6.783 -1.080 RESID 101 (P): HA 4.193 4.193 4.059 0.134 RESID 101 (P): C 175.227 175.227 176.360 -1.133 RESID 101 (P): CA 63.700 63.700 64.537 -0.837 RESID 101 (P): CB 31.420 31.420 31.442 -0.022 RESID 102 (A): N 118.668 118.668 118.676 -0.008 RESID 102 (A): HA 4.094 4.094 4.112 -0.018 RESID 102 (A): C 178.797 178.797 177.324 1.473 RESID 102 (A): CA 52.830 52.830 52.181 0.649 RESID 102 (A): CB 19.010 19.010 18.789 0.221 RESID 102 (A): H 7.290 7.290 7.159 0.131 RESID 103 (L): N 119.365 119.365 118.020 1.345 RESID 103 (L): CA 54.210 54.210 53.621 0.589 RESID 103 (L): CB 41.710 41.710 42.777 -1.067 RESID 103 (L): H 7.263 7.263 7.252 0.011 RESID 104 (S): HA 4.381 4.381 5.128 -0.747 RESID 104 (S): C 175.278 175.278 175.977 -0.699 RESID 104 (S): CA 56.500 56.500 56.672 -0.172 RESID 104 (S): CB 66.770 66.770 66.419 0.351 RESID 105 (V): N 123.025 123.025 122.539 0.486 RESID 105 (V): HA 3.612 3.612 3.795 -0.183 RESID 105 (V): C 179.053 179.053 177.385 1.668 RESID 105 (V): CA 68.070 68.070 67.530 0.540 RESID 105 (V): CB 31.620 31.620 31.593 0.027 RESID 105 (V): H 9.841 9.841 9.401 0.440 RESID 106 (Q): N 121.218 121.218 119.346 1.872 RESID 106 (Q): HA 3.855 3.855 3.952 -0.097 RESID 106 (Q): C 177.698 177.698 178.331 -0.633 RESID 106 (Q): CA 61.130 61.130 59.610 1.520 RESID 106 (Q): CB 28.230 28.230 28.639 -0.409 RESID 106 (Q): H 9.109 9.109 8.829 0.280 RESID 107 (S): N 115.531 115.531 115.328 0.203 RESID 107 (S): C 177.828 177.828 176.867 0.961 RESID 107 (S): CA 62.500 62.500 61.811 0.689 RESID 107 (S): CB 62.670 62.670 62.737 -0.067 RESID 107 (S): H 8.209 8.209 8.141 0.068 RESID 108 (V): N 123.756 123.756 123.619 0.137 RESID 108 (V): HA 3.661 3.661 3.835 -0.174 RESID 108 (V): C 178.087 178.087 178.175 -0.088 RESID 108 (V): CA 66.970 66.970 66.726 0.244 RESID 108 (V): CB 31.710 31.710 31.741 -0.031 RESID 108 (V): H 8.256 8.256 7.986 0.270 RESID 109 (C): N 118.175 118.175 118.699 -0.524 RESID 109 (C): HA 3.935 3.935 4.178 -0.243 RESID 109 (C): C 176.918 176.918 176.927 -0.009 RESID 109 (C): CA 65.890 65.890 64.884 1.006 RESID 109 (C): CB 27.800 27.800 26.868 0.932 RESID 109 (C): H 8.781 8.781 8.459 0.322 RESID 110 (L): N 118.491 118.491 120.570 -2.079 RESID 110 (L): HA 4.110 4.110 3.874 0.236 RESID 110 (L): C 180.150 180.150 178.912 1.238 RESID 110 (L): CA 58.480 58.480 58.328 0.152 RESID 110 (L): CB 41.010 41.010 41.536 -0.526 RESID 110 (L): H 8.543 8.543 8.703 -0.160 RESID 111 (S): N 117.917 117.917 115.829 2.088 RESID 111 (S): C 177.009 177.009 176.880 0.129 RESID 111 (S): CA 63.050 63.050 62.359 0.691 RESID 111 (S): CB 62.980 62.980 63.022 -0.042 RESID 111 (S): H 8.181 8.181 8.068 0.113 RESID 112 (I): N 124.764 124.764 122.981 1.783 RESID 112 (I): HA 3.673 3.673 3.650 0.023 RESID 112 (I): C 177.441 177.441 177.845 -0.404 RESID 112 (I): CA 65.430 65.430 65.581 -0.151 RESID 112 (I): CB 37.950 37.950 37.797 0.153 RESID 112 (I): H 8.249 8.249 7.985 0.264 RESID 113 (I): N 121.123 121.123 120.658 0.465 RESID 113 (I): HA 3.596 3.596 3.628 -0.032 RESID 113 (I): C 179.525 179.525 178.396 1.129 RESID 113 (I): CA 66.260 66.260 65.687 0.573 RESID 113 (I): CB 38.780 38.780 37.911 0.869 RESID 113 (I): H 8.415 8.415 8.486 -0.071 RESID 114 (S): N 115.247 115.247 115.624 -0.377 RESID 114 (S): HA 4.300 4.300 4.182 0.118 RESID 114 (S): C 176.915 176.915 176.831 0.084 RESID 114 (S): CA 61.510 61.510 61.630 -0.120 RESID 114 (S): CB 62.990 62.990 62.914 0.076 RESID 114 (S): H 8.241 8.241 8.348 -0.107 RESID 115 (M): N 122.921 122.921 124.133 -1.212 RESID 115 (M): C 179.552 179.552 178.367 1.185 RESID 115 (M): CA 59.030 59.030 59.082 -0.052 RESID 115 (M): CB 33.040 33.040 32.506 0.534 RESID 115 (M): H 8.216 8.216 8.052 0.164 RESID 116 (L): N 120.553 120.553 118.270 2.283 RESID 116 (L): HA 4.077 4.077 3.793 0.284 RESID 116 (L): C 179.264 179.264 179.586 -0.322 RESID 116 (L): CA 58.770 58.770 56.873 1.897 RESID 116 (L): CB 40.630 40.630 41.466 -0.836 RESID 116 (L): H 7.981 7.981 8.066 -0.085 RESID 117 (S): N 114.100 114.100 113.463 0.637 RESID 117 (S): HA 4.342 4.342 4.370 -0.028 RESID 117 (S): C 175.042 175.042 175.149 -0.107 RESID 117 (S): CA 61.700 61.700 60.949 0.751 RESID 117 (S): CB 63.120 63.120 64.059 -0.939 RESID 117 (S): H 8.467 8.467 8.172 0.295 RESID 118 (S): N 113.628 113.628 116.040 -2.412 RESID 118 (S): HA 4.485 4.485 4.603 -0.118 RESID 118 (S): C 174.142 174.142 173.383 0.759 RESID 118 (S): CA 59.000 59.000 57.265 1.735 RESID 118 (S): CB 64.040 64.040 63.527 0.513 RESID 118 (S): H 8.037 8.037 8.286 -0.249 RESID 119 (C): N 122.293 122.293 127.416 -5.123 RESID 119 (C): CA 59.190 59.190 59.328 -0.138 RESID 119 (C): CB 28.270 28.270 27.769 0.501 RESID 119 (C): H 7.250 7.250 8.568 -1.318 RESID 120 (K): HA 4.540 4.540 4.630 -0.090 RESID 120 (K): C 176.345 176.345 175.902 0.443 RESID 120 (K): CA 65.050 65.050 55.486 9.565 RESID 120 (K): CB 33.550 33.550 34.189 -0.639 RESID 121 (E): N 120.936 120.936 122.603 -1.667 RESID 121 (E): HA 4.229 4.229 4.547 -0.318 RESID 121 (E): C 174.053 174.053 176.354 -2.301 RESID 121 (E): CA 56.190 56.190 56.178 0.012 RESID 121 (E): CB 32.690 32.690 31.271 1.419 RESID 121 (E): H 7.700 7.700 8.542 -0.842 RESID 122 (K): N 127.472 127.472 121.531 5.941 RESID 122 (K): HA 3.862 3.862 4.452 -0.590 RESID 122 (K): C 174.440 174.440 176.101 -1.661 RESID 122 (K): CA 58.280 58.280 56.456 1.824 RESID 122 (K): CB 32.410 32.410 33.242 -0.832 RESID 122 (K): H 8.890 8.890 8.451 0.439 RESID 123 (R): N 123.268 123.268 121.205 2.063 RESID 123 (R): HA 4.270 4.270 4.678 -0.408 RESID 123 (R): C 172.653 172.653 175.071 -2.418 RESID 123 (R): CA 54.580 54.580 55.014 -0.434 RESID 123 (R): CB 32.230 32.230 32.736 -0.506 RESID 123 (R): H 6.841 6.841 8.558 -1.717 RESID 124 (R): N 116.787 116.787 120.859 -4.072 RESID 124 (R): CA 54.710 54.710 54.198 0.512 RESID 124 (R): CB 29.080 29.080 29.835 -0.756 RESID 124 (R): H 8.044 8.044 8.288 -0.244 RESID 126 (P): CA 64.800 64.800 64.290 0.510 RESID 126 (P): CB 31.780 31.780 32.115 -0.336 RESID 127 (D): N 115.165 115.165 119.876 -4.711 RESID 127 (D): HA 5.124 5.124 4.739 0.385 RESID 127 (D): C 172.871 172.871 176.723 -3.852 RESID 127 (D): CA 52.670 52.670 53.036 -0.366 RESID 127 (D): CB 39.140 39.140 40.112 -0.972 RESID 127 (D): H 8.711 8.711 8.377 0.334 RESID 128 (N): N 127.858 127.858 125.051 2.807 RESID 128 (N): CA 56.480 56.480 55.655 0.825 RESID 128 (N): CB 38.560 38.560 38.582 -0.022 RESID 128 (N): H 8.502 8.502 8.421 0.081 RESID 129 (S): C 176.346 176.346 176.473 -0.127 RESID 129 (S): CA 62.330 62.330 61.544 0.786 RESID 130 (F): N 121.897 121.897 123.395 -1.498 RESID 130 (F): HA 4.120 4.120 4.126 -0.006 RESID 130 (F): C 177.740 177.740 177.074 0.666 RESID 130 (F): CA 60.960 60.960 61.366 -0.406 RESID 130 (F): CB 39.760 39.760 39.097 0.663 RESID 130 (F): H 8.022 8.022 8.602 -0.580 RESID 131 (Y): N 122.173 122.173 120.586 1.587 RESID 131 (Y): HA 3.746 3.746 3.988 -0.242 RESID 131 (Y): C 178.140 178.140 178.350 -0.210 RESID 131 (Y): CA 62.290 62.290 61.467 0.823 RESID 131 (Y): CB 39.540 39.540 38.431 1.109 RESID 131 (Y): H 8.871 8.871 8.517 0.354 RESID 132 (V): N 116.993 116.993 119.139 -2.146 RESID 132 (V): C 178.082 178.082 178.556 -0.474 RESID 132 (V): CA 66.330 66.330 66.028 0.302 RESID 132 (V): CB 31.450 31.450 31.515 -0.065 RESID 132 (V): H 8.551 8.551 8.404 0.147 RESID 133 (R): N 118.860 118.860 117.904 0.956 RESID 133 (R): CA 58.980 58.980 58.826 0.154 RESID 133 (R): CB 30.250 30.250 30.093 0.157 RESID 133 (R): H 7.545 7.545 8.066 -0.521 RESID 134 (T): CA 62.280 62.280 62.512 -0.232 RESID 134 (T): CB 69.790 69.790 68.362 1.428 RESID 135 (C): N 125.959 125.959 120.838 5.121 RESID 135 (C): CA 59.760 59.760 61.855 -2.095 RESID 135 (C): CB 39.010 39.010 27.092 11.918 RESID 135 (C): H 7.881 7.881 7.601 0.280 RESID 136 (N): HA 4.010 4.010 4.569 -0.559 RESID 136 (N): C 177.768 177.768 175.902 1.866 RESID 136 (N): CA 54.160 54.160 54.580 -0.420 RESID 136 (N): CB 38.470 38.470 37.614 0.856 RESID 137 (K): N 119.224 119.224 117.295 1.929 RESID 137 (K): HA 4.196 4.196 4.360 -0.164 RESID 137 (K): C 176.185 176.185 176.149 0.036 RESID 137 (K): CA 56.980 56.980 56.105 0.875 RESID 137 (K): CB 32.870 32.870 32.654 0.216 RESID 137 (K): H 7.678 7.678 7.514 0.164 RESID 138 (N): N 117.174 117.174 119.773 -2.599 RESID 138 (N): CA 51.530 51.530 50.680 0.850 RESID 138 (N): CB 38.940 38.940 37.875 1.065 RESID 138 (N): H 7.969 7.969 7.472 0.497 RESID 139 (P): HA 4.398 4.398 4.387 0.011 RESID 139 (P): C 177.335 177.335 176.208 1.127 RESID 139 (P): CA 63.850 63.850 63.243 0.607 RESID 139 (P): CB 32.110 32.110 32.279 -0.169 RESID 140 (K): N 118.218 118.218 122.439 -4.221 RESID 140 (K): HA 32.650 32.650 4.304 28.346 RESID 140 (K): C 176.564 176.564 177.027 -0.463 RESID 140 (K): CA 56.990 56.990 55.892 1.098 RESID 140 (K): H 8.108 8.108 8.260 -0.152 RESID 141 (K): N 119.276 119.276 122.419 -3.143 RESID 141 (K): C 177.924 177.924 176.186 1.738 RESID 141 (K): CA 56.100 56.100 56.626 -0.526 RESID 141 (K): CB 29.780 29.780 32.959 -3.179 RESID 141 (K): H 8.135 8.135 8.291 -0.156 RESID 142 (T): N 115.380 115.380 119.631 -4.251 RESID 142 (T): CA 61.850 61.850 62.350 -0.500 RESID 142 (T): CB 69.660 69.660 69.439 0.221 RESID 142 (T): H 8.030 8.030 8.213 -0.183 RESID 143 (K): C 178.955 178.955 175.382 3.573 RESID 144 (W): N 120.470 120.470 121.333 -0.863 RESID 144 (W): C 176.557 176.557 174.963 1.594 RESID 144 (W): CA 57.870 57.870 57.340 0.530 RESID 144 (W): CB 33.000 33.000 29.689 3.311 RESID 144 (W): H 8.094 8.094 7.694 0.400 RESID 145 (W): N 120.330 120.330 127.174 -6.844 RESID 145 (W): CA 57.120 57.120 54.881 2.239 RESID 145 (W): CB 32.850 32.850 31.239 1.611 RESID 145 (W): H 8.488 8.488 7.596 0.892 RESID 146 (Y): C 174.706 174.706 174.842 -0.136 RESID 146 (Y): CA 57.430 57.430 58.560 -1.130 RESID 146 (Y): CB 38.740 38.740 39.138 -0.398 RESID 147 (H): N 121.604 121.604 124.672 -3.068 RESID 147 (H): HA 4.186 4.186 4.554 -0.368 RESID 147 (H): C 176.874 176.874 174.239 2.635 RESID 147 (H): CA 56.240 56.240 54.871 1.369 RESID 147 (H): CB 31.200 31.200 32.286 -1.086 RESID 147 (H): H 7.886 7.886 7.675 0.211 RESID 148 (D): N 122.629 122.629 120.695 1.934 RESID 148 (D): HA 4.544 4.544 4.647 -0.103 RESID 148 (D): C 175.661 175.661 175.630 0.031 RESID 148 (D): CA 54.180 54.180 53.889 0.291 RESID 148 (D): CB 41.680 41.680 41.345 0.335 RESID 148 (D): H 8.109 8.109 8.509 -0.400 RESID 149 (D): N 121.321 121.321 121.611 -0.290 RESID 149 (D): HA 4.654 4.654 4.679 -0.025 RESID 149 (D): C 176.551 176.551 176.533 0.018 RESID 149 (D): CA 54.610 54.610 54.487 0.123 RESID 149 (D): CB 41.360 41.360 41.635 -0.275 RESID 149 (D): H 8.395 8.395 8.013 0.382 RESID 150 (T): N 113.450 113.450 118.879 -5.429 RESID 150 (T): HA 4.296 4.296 4.249 0.047 RESID 150 (T): C 173.994 173.994 174.137 -0.143 RESID 150 (T): CA 62.310 62.310 63.740 -1.430 RESID 150 (T): CB 69.870 69.870 69.211 0.659 RESID 150 (T): H 8.259 8.259 8.534 -0.275 N HA C CA CB H RESID 7 (R): -0.132 0.103 -0.558 0.278 -1.105 0.307 RESID 8 (L): 0.538 0.095 -0.277 0.568 0.764 0.612 RESID 9 (Q): -1.515 0.082 0.376 -0.149 -0.014 -0.590 RESID 10 (K): -0.937 0.147 1.066 -0.160 0.009 -0.567 RESID 11 (E): 0.490 0.042 0.034 1.900 1.151 0.393 RESID 12 (L): 1.743 ----- 0.022 0.017 -0.691 0.291 RESID 13 (L): 1.252 0.139 0.480 0.142 0.677 -0.503 RESID 14 (A): -2.081 0.176 -3.355 -0.082 -0.217 -0.443 RESID 15 (L): 3.408 ----- ----- 0.798 0.606 -0.227 RESID 16 (Q): -1.610 -0.157 0.126 0.935 1.091 -0.141 RESID 17 (N): -2.388 0.020 -0.113 -0.153 0.334 -0.109 RESID 18 (D): 1.186 ----- ----- 1.271 -0.799 -0.014 RESID 21 (P): ----- -0.009 -0.005 -0.373 -0.260 ----- RESID 22 (G): -0.126 ----- 0.004 0.904 ----- -0.153 RESID 23 (M): -1.017 -0.002 -0.504 2.071 1.563 0.053 RESID 24 (T): -5.384 0.011 0.595 -0.908 0.161 -0.220 RESID 25 (L): -1.440 -0.594 0.423 2.259 -0.840 0.431 RESID 26 (N): 1.306 ----- -0.014 2.320 0.104 0.005 RESID 27 (E): -17.237 ----- ----- -0.843 ----- -0.977 RESID 30 (V): ----- ----- 0.420 -5.046 -4.506 ----- RESID 31 (Q): 3.564 ----- ----- 0.226 1.052 -1.020 RESID 34 (I): ----- 0.092 3.760 -3.378 0.292 ----- RESID 35 (T): -8.262 ----- ----- -2.237 -0.246 -0.717 RESID 36 (Q): ----- 0.210 -0.724 0.471 -0.862 ----- RESID 37 (W): 0.099 0.558 -0.305 -0.892 0.942 0.042 RESID 38 (I): -1.176 -0.051 ----- 0.557 0.163 -0.155 RESID 39 (V): 1.666 -0.272 0.280 0.763 0.640 0.470 RESID 40 (D): 0.285 0.261 0.612 1.363 0.655 0.219 RESID 41 (M): -7.375 0.410 -0.636 0.205 1.696 -0.283 RESID 42 (E): -3.083 0.018 0.140 -0.635 -0.158 0.457 RESID 43 (G): -1.961 ----- 0.532 0.325 ----- 0.106 RESID 44 (A): 1.830 ----- ----- 0.843 -0.414 0.407 RESID 45 (P): ----- 0.166 0.118 -1.213 0.607 ----- RESID 46 (G): -2.114 ----- -0.424 0.689 ----- 0.109 RESID 47 (T): -4.061 0.159 0.194 0.492 2.152 -0.125 RESID 48 (L): -0.710 -0.078 -0.608 1.123 0.357 0.087 RESID 49 (Y): -0.566 0.018 -0.696 -0.747 -1.157 -0.378 RESID 50 (E): 0.758 -0.584 -0.437 -0.206 0.833 -0.446 RESID 51 (G): -1.033 ----- -0.513 0.274 ----- 0.197 RESID 52 (E): -1.481 -0.402 ----- 1.197 1.452 -0.248 RESID 53 (K): -1.018 -0.381 -0.253 0.390 -0.341 -0.201 RESID 54 (F): 1.407 0.478 0.411 -2.149 0.165 0.083 RESID 55 (Q): 2.598 -0.232 -1.729 2.267 2.507 1.313 RESID 56 (L): 3.221 -0.363 -1.112 -0.058 1.419 0.633 RESID 57 (L): 0.896 -0.118 0.006 0.490 0.233 -0.048 RESID 58 (F): -3.584 -0.089 0.002 -0.051 2.869 -0.279 RESID 59 (K): -4.809 0.385 0.427 -0.258 1.554 0.218 RESID 60 (F): -2.281 -0.201 -0.756 0.049 0.680 0.140 RESID 61 (S): 0.570 ----- -0.038 -0.020 1.098 -0.489 RESID 62 (S): 4.206 ----- ----- 1.726 ----- -0.377 RESID 63 (R): ----- 0.169 -2.463 0.497 -0.419 ----- RESID 64 (Y): -3.437 ----- ----- 1.026 -0.628 -0.653 RESID 65 (P): ----- -0.146 -1.196 0.794 2.538 ----- RESID 66 (F): 5.511 -0.449 0.813 2.024 -1.530 0.464 RESID 67 (D): -0.806 -0.696 ----- -47.615 -7.781 -0.478 RESID 68 (S): -0.162 ----- ----- -0.499 -0.514 0.164 RESID 69 (P): ----- 0.099 ----- -0.035 0.357 ----- RESID 70 (Q): -0.917 ----- ----- -0.307 1.388 -0.083 RESID 71 (V): ----- -0.249 ----- -0.566 0.097 ----- RESID 72 (M): -1.831 -0.125 -0.046 0.599 -1.590 -0.026 RESID 73 (F): 0.299 -0.031 -1.081 0.272 0.642 0.343 RESID 74 (T): -1.754 0.136 -0.716 -0.457 0.464 0.050 RESID 75 (G): 0.089 ----- -0.282 -0.978 ----- -0.306 RESID 76 (E): -6.066 -0.315 1.251 2.119 0.978 -0.315 RESID 77 (N): -0.359 0.216 3.338 -1.067 0.032 0.886 RESID 78 (I): -7.299 ----- ----- 2.990 3.817 -0.523 RESID 79 (P): ----- ----- 0.191 1.037 -0.691 ----- RESID 80 (V): 1.922 ----- ----- 0.314 -1.953 -0.075 RESID 82 (P): ----- ----- -0.508 0.075 -0.022 ----- RESID 83 (H): 8.484 -0.003 -0.154 -0.975 0.171 2.260 RESID 84 (V): -0.192 -0.206 0.482 0.209 0.048 0.332 RESID 85 (Y): 0.947 -0.126 1.843 1.704 0.949 -0.058 RESID 86 (S): -1.727 -0.324 -0.665 0.954 -0.847 1.092 RESID 87 (N): -1.214 ----- -0.585 -0.138 -0.098 -0.751 RESID 88 (G): 0.737 ----- 0.210 0.698 ----- 0.294 RESID 89 (H): -2.994 ----- ----- -1.345 1.247 -1.369 RESID 90 (I): ----- -0.294 -0.983 -1.841 -0.448 ----- RESID 91 (C): -4.946 ----- ----- 5.588 7.584 -1.520 RESID 92 (L): ----- 0.052 -1.981 5.848 -4.525 ----- RESID 93 (S): -7.973 0.023 0.885 1.733 ----- 0.198 RESID 94 (I): -2.341 169.582 ----- 0.994 -0.076 -0.275 RESID 95 (L): -2.542 0.353 0.728 -0.523 0.372 -0.290 RESID 96 (T): -2.639 -0.217 -0.432 -1.916 0.203 -0.184 RESID 97 (E): 2.450 0.149 -0.212 -0.138 1.321 0.370 RESID 98 (D): -0.406 ----- ----- 0.176 0.434 0.104 RESID 99 (W): ----- -0.136 1.511 0.598 -0.604 ----- RESID 100 (S): 0.754 ----- ----- 0.889 0.162 -1.080 RESID 101 (P): ----- 0.134 -1.133 -0.837 -0.022 ----- RESID 102 (A): -0.008 -0.018 1.473 0.649 0.221 0.131 RESID 103 (L): 1.345 ----- ----- 0.589 -1.067 0.011 RESID 104 (S): ----- -0.747 -0.699 -0.172 0.351 ----- RESID 105 (V): 0.486 -0.183 1.668 0.540 0.027 0.440 RESID 106 (Q): 1.872 -0.097 -0.633 1.520 -0.409 0.280 RESID 107 (S): 0.203 ----- 0.961 0.689 -0.067 0.068 RESID 108 (V): 0.137 -0.174 -0.088 0.244 -0.031 0.270 RESID 109 (C): -0.524 -0.243 -0.009 1.006 0.932 0.322 RESID 110 (L): -2.079 0.236 1.238 0.152 -0.526 -0.160 RESID 111 (S): 2.088 ----- 0.129 0.691 -0.042 0.113 RESID 112 (I): 1.783 0.023 -0.404 -0.151 0.153 0.264 RESID 113 (I): 0.465 -0.032 1.129 0.573 0.869 -0.071 RESID 114 (S): -0.377 0.118 0.084 -0.120 0.076 -0.107 RESID 115 (M): -1.212 ----- 1.185 -0.052 0.534 0.164 RESID 116 (L): 2.283 0.284 -0.322 1.897 -0.836 -0.085 RESID 117 (S): 0.637 -0.028 -0.107 0.751 -0.939 0.295 RESID 118 (S): -2.412 -0.118 0.759 1.735 0.513 -0.249 RESID 119 (C): -5.123 ----- ----- -0.138 0.501 -1.318 RESID 120 (K): ----- -0.090 0.443 9.565 -0.639 ----- RESID 121 (E): -1.667 -0.318 -2.301 0.012 1.419 -0.842 RESID 122 (K): 5.941 -0.590 -1.661 1.824 -0.832 0.439 RESID 123 (R): 2.063 -0.408 -2.418 -0.434 -0.506 -1.717 RESID 124 (R): -4.072 ----- ----- 0.512 -0.756 -0.244 RESID 126 (P): ----- ----- ----- 0.510 -0.336 ----- RESID 127 (D): -4.711 0.385 -3.852 -0.366 -0.972 0.334 RESID 128 (N): 2.807 ----- ----- 0.825 -0.022 0.081 RESID 129 (S): ----- ----- -0.127 0.786 ----- ----- RESID 130 (F): -1.498 -0.006 0.666 -0.406 0.663 -0.580 RESID 131 (Y): 1.587 -0.242 -0.210 0.823 1.109 0.354 RESID 132 (V): -2.146 ----- -0.474 0.302 -0.065 0.147 RESID 133 (R): 0.956 ----- ----- 0.154 0.157 -0.521 RESID 134 (T): ----- ----- ----- -0.232 1.428 ----- RESID 135 (C): 5.121 ----- ----- -2.095 11.918 0.280 RESID 136 (N): ----- -0.559 1.866 -0.420 0.856 ----- RESID 137 (K): 1.929 -0.164 0.036 0.875 0.216 0.164 RESID 138 (N): -2.599 ----- ----- 0.850 1.065 0.497 RESID 139 (P): ----- 0.011 1.127 0.607 -0.169 ----- RESID 140 (K): -4.221 28.346 -0.463 1.098 ----- -0.152 RESID 141 (K): -3.143 ----- 1.738 -0.526 -3.179 -0.156 RESID 142 (T): -4.251 ----- ----- -0.500 0.221 -0.183 RESID 143 (K): ----- ----- 3.573 ----- ----- ----- RESID 144 (W): -0.863 ----- 1.594 0.530 3.311 0.400 RESID 145 (W): -6.844 ----- ----- 2.239 1.611 0.892 RESID 146 (Y): ----- ----- -0.136 -1.130 -0.398 ----- RESID 147 (H): -3.068 -0.368 2.635 1.369 -1.086 0.211 RESID 148 (D): 1.934 -0.103 0.031 0.291 0.335 -0.400 RESID 149 (D): -0.290 -0.025 0.018 0.123 -0.275 0.382 RESID 150 (T): -5.429 0.047 -0.143 -1.430 0.659 -0.275 DATA CS_STAT_INFO N RMS: 3.408 ppm Count: 112 Average Difference: 0.872 +/- 3.309 ppm DATA CS_STAT_INFO HA RMS: 17.736 ppm Count: 94 Average Difference: -2.053 +/- 17.711 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 104 Average Difference: -0.020 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 4.371 ppm Count: 136 Average Difference: -0.032 +/- 4.387 ppm DATA CS_STAT_INFO CB RMS: 1.855 ppm Count: 125 Average Difference: -0.266 +/- 1.843 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 112 Average Difference: 0.037 +/- 0.542 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.043 0.251 RESID 6 (K): C 176.970 176.970 179.190 -2.220 RESID 6 (K): CA 58.370 58.370 59.734 -1.364 RESID 6 (K): CB 32.480 32.480 32.294 0.186 RESID 7 (R): N 119.704 119.704 119.577 0.127 RESID 7 (R): HA 4.198 4.198 4.044 0.154 RESID 7 (R): C 178.270 178.270 178.814 -0.544 RESID 7 (R): CA 59.030 59.030 59.279 -0.249 RESID 7 (R): CB 28.560 28.560 30.241 -1.681 RESID 7 (R): H 8.599 8.599 8.051 0.548 RESID 8 (L): N 119.704 119.704 121.855 -2.151 RESID 8 (L): HA 4.090 4.090 4.027 0.063 RESID 8 (L): C 178.980 178.980 178.248 0.732 RESID 8 (L): CA 58.290 58.290 57.684 0.605 RESID 8 (L): CB 42.060 42.060 41.510 0.550 RESID 8 (L): H 8.599 8.599 8.602 -0.003 RESID 9 (Q): N 117.512 117.512 118.863 -1.351 RESID 9 (Q): HA 4.037 4.037 3.704 0.333 RESID 9 (Q): C 178.610 178.610 178.225 0.385 RESID 9 (Q): CA 59.310 59.310 59.363 -0.053 RESID 9 (Q): CB 28.480 28.480 28.542 -0.062 RESID 9 (Q): H 8.066 8.066 8.471 -0.405 RESID 10 (K): N 119.556 119.556 118.720 0.836 RESID 10 (K): HA 4.080 4.080 3.870 0.210 RESID 10 (K): C 180.040 180.040 178.756 1.284 RESID 10 (K): CA 59.680 59.680 59.644 0.036 RESID 10 (K): CB 32.460 32.460 32.117 0.343 RESID 10 (K): H 7.678 7.678 7.784 -0.106 RESID 11 (E): N 120.347 120.347 120.445 -0.098 RESID 11 (E): HA 4.176 4.176 4.012 0.164 RESID 11 (E): C 178.770 178.770 179.004 -0.234 RESID 11 (E): CA 61.040 61.040 59.359 1.681 RESID 11 (E): CB 30.660 30.660 29.555 1.105 RESID 11 (E): H 8.533 8.533 7.763 0.770 RESID 12 (L): N 123.285 123.285 119.626 3.659 RESID 12 (L): C 178.570 178.570 179.335 -0.765 RESID 12 (L): CA 58.120 58.120 57.282 0.838 RESID 12 (L): CB 41.080 41.080 41.699 -0.619 RESID 12 (L): H 8.685 8.685 8.197 0.487 RESID 13 (L): N 118.881 118.881 119.840 -0.959 RESID 13 (L): HA 3.997 3.997 3.882 0.115 RESID 13 (L): C 179.260 179.260 178.769 0.491 RESID 13 (L): CA 57.900 57.900 57.949 -0.049 RESID 13 (L): CB 41.890 41.890 41.205 0.685 RESID 13 (L): H 7.588 7.588 8.424 -0.836 RESID 14 (A): N 120.667 120.667 122.352 -1.685 RESID 14 (A): HA 4.190 4.190 4.018 0.172 RESID 14 (A): C 176.270 176.270 179.705 -3.435 RESID 14 (A): CA 55.190 55.190 55.175 0.015 RESID 14 (A): CB 18.030 18.030 18.197 -0.167 RESID 14 (A): H 7.617 7.617 7.985 -0.368 RESID 15 (L): N 119.965 119.965 116.771 3.194 RESID 15 (L): CA 57.450 57.450 56.347 1.103 RESID 15 (L): CB 42.260 42.260 41.809 0.451 RESID 15 (L): H 7.726 7.726 7.587 0.139 RESID 16 (Q): N 115.381 115.381 117.194 -1.813 RESID 16 (Q): HA 3.978 3.978 4.144 -0.166 RESID 16 (Q): C 177.950 177.950 177.736 0.214 RESID 16 (Q): CA 58.460 58.460 57.982 0.478 RESID 16 (Q): CB 29.790 29.790 28.844 0.946 RESID 16 (Q): H 8.028 8.028 8.031 -0.003 RESID 17 (N): N 114.975 114.975 116.579 -1.604 RESID 17 (N): HA 4.630 4.630 4.659 -0.029 RESID 17 (N): C 175.303 175.303 175.027 0.276 RESID 17 (N): CA 54.880 54.880 54.982 -0.102 RESID 17 (N): CB 39.850 39.850 39.194 0.656 RESID 17 (N): H 8.136 8.136 7.863 0.273 RESID 18 (D): N 119.698 119.698 118.234 1.464 RESID 18 (D): CA 52.460 52.460 51.565 0.895 RESID 18 (D): CB 41.510 41.510 42.420 -0.910 RESID 18 (D): H 8.218 8.218 7.969 0.249 RESID 21 (P): HA 4.315 4.315 4.313 0.002 RESID 21 (P): C 177.867 177.867 177.589 0.278 RESID 21 (P): CA 63.820 63.820 64.110 -0.290 RESID 21 (P): CB 31.570 31.570 31.787 -0.217 RESID 22 (G): N 111.293 111.293 110.752 0.541 RESID 22 (G): C 174.342 174.342 173.895 0.447 RESID 22 (G): CA 45.990 45.990 45.161 0.829 RESID 22 (G): H 8.506 8.506 8.744 -0.238 RESID 23 (M): N 118.966 118.966 119.319 -0.353 RESID 23 (M): HA 5.699 5.699 5.529 0.170 RESID 23 (M): C 175.386 175.386 175.653 -0.267 RESID 23 (M): CA 55.270 55.270 54.093 1.177 RESID 23 (M): CB 35.890 35.890 35.759 0.131 RESID 23 (M): H 8.017 8.017 8.022 -0.005 RESID 24 (T): N 112.647 112.647 120.387 -7.740 RESID 24 (T): HA 4.596 4.596 4.658 -0.062 RESID 24 (T): C 173.407 173.407 173.589 -0.182 RESID 24 (T): CA 60.850 60.850 61.771 -0.921 RESID 24 (T): CB 72.360 72.360 70.119 2.241 RESID 24 (T): H 8.565 8.565 8.997 -0.432 RESID 25 (L): N 126.920 126.920 127.402 -0.482 RESID 25 (L): HA 4.296 4.296 5.252 -0.956 RESID 25 (L): C 175.624 175.624 176.171 -0.547 RESID 25 (L): CA 56.170 56.170 53.755 2.415 RESID 25 (L): CB 42.710 42.710 44.238 -1.528 RESID 25 (L): H 9.189 9.189 8.684 0.505 RESID 26 (N): N 127.108 127.108 120.475 6.633 RESID 26 (N): C 173.783 173.783 172.911 0.872 RESID 26 (N): CA 54.100 54.100 52.282 1.817 RESID 26 (N): CB 40.370 40.370 41.333 -0.963 RESID 26 (N): H 9.000 9.000 9.034 -0.034 RESID 27 (E): N 108.990 108.990 117.427 -8.437 RESID 27 (E): CA 56.610 56.610 55.378 1.232 RESID 27 (E): H 7.631 7.631 8.596 -0.965 RESID 30 (V): C 177.011 177.011 176.946 0.065 RESID 30 (V): CA 55.230 55.230 59.896 -4.666 RESID 30 (V): CB 30.860 30.860 34.668 -3.808 RESID 31 (Q): N 125.960 125.960 121.188 4.772 RESID 31 (Q): CA 58.430 58.430 57.941 0.489 RESID 31 (Q): CB 29.130 29.130 28.542 0.588 RESID 31 (Q): H 7.880 7.880 8.795 -0.915 RESID 34 (I): HA 4.660 4.660 4.132 0.528 RESID 34 (I): C 178.642 178.642 175.927 2.715 RESID 34 (I): CA 54.970 54.970 60.580 -5.610 RESID 34 (I): CB 42.000 42.000 38.832 3.168 RESID 35 (T): N 110.980 110.980 123.077 -12.097 RESID 35 (T): CA 61.070 61.070 63.639 -2.569 RESID 35 (T): CB 69.090 69.090 69.343 -0.253 RESID 35 (T): H 7.825 7.825 8.462 -0.637 RESID 36 (Q): HA 5.624 5.624 4.714 0.910 RESID 36 (Q): C 174.178 174.178 174.544 -0.366 RESID 36 (Q): CA 55.090 55.090 54.972 0.118 RESID 36 (Q): CB 32.290 32.290 29.220 3.070 RESID 37 (W): N 123.942 123.942 127.711 -3.769 RESID 37 (W): HA 5.576 5.576 4.795 0.781 RESID 37 (W): C 174.959 174.959 174.420 0.539 RESID 37 (W): CA 53.630 53.630 57.214 -3.584 RESID 37 (W): CB 32.950 32.950 30.392 2.558 RESID 37 (W): H 9.242 9.242 8.928 0.314 RESID 38 (I): N 121.559 121.559 128.616 -7.057 RESID 38 (I): HA 5.279 5.279 4.880 0.399 RESID 38 (I): CA 59.430 59.430 60.042 -0.612 RESID 38 (I): CB 39.240 39.240 40.292 -1.052 RESID 38 (I): H 8.778 8.778 9.031 -0.253 RESID 39 (V): N 128.719 128.719 127.939 0.780 RESID 39 (V): HA 4.581 4.581 4.340 0.241 RESID 39 (V): C 175.175 175.175 174.613 0.562 RESID 39 (V): CA 61.250 61.250 60.613 0.637 RESID 39 (V): CB 35.850 35.850 33.354 2.496 RESID 39 (V): H 9.533 9.533 8.886 0.647 RESID 40 (D): N 128.451 128.451 128.980 -0.529 RESID 40 (D): HA 5.218 5.218 5.401 -0.183 RESID 40 (D): C 175.157 175.157 174.800 0.357 RESID 40 (D): CA 55.310 55.310 53.625 1.685 RESID 40 (D): CB 42.500 42.500 42.417 0.083 RESID 40 (D): H 9.165 9.165 8.861 0.304 RESID 41 (M): N 120.544 120.544 124.233 -3.689 RESID 41 (M): HA 5.467 5.467 5.387 0.080 RESID 41 (M): C 173.590 173.590 174.001 -0.411 RESID 41 (M): CA 54.610 54.610 54.303 0.307 RESID 41 (M): CB 37.490 37.490 37.769 -0.279 RESID 41 (M): H 8.756 8.756 9.138 -0.382 RESID 42 (E): N 125.740 125.740 127.305 -1.565 RESID 42 (E): HA 5.010 5.010 5.150 -0.140 RESID 42 (E): C 177.323 177.323 177.025 0.298 RESID 42 (E): CA 54.480 54.480 54.805 -0.325 RESID 42 (E): CB 32.260 32.260 32.722 -0.462 RESID 42 (E): H 8.706 8.706 8.340 0.366 RESID 43 (G): N 111.314 111.314 112.928 -1.614 RESID 43 (G): C 174.121 174.121 173.849 0.272 RESID 43 (G): CA 45.390 45.390 45.095 0.295 RESID 43 (G): H 8.917 8.917 8.772 0.145 RESID 44 (A): N 128.665 128.665 126.409 2.256 RESID 44 (A): CA 51.060 51.060 50.309 0.751 RESID 44 (A): CB 18.470 18.470 18.835 -0.366 RESID 44 (A): H 8.918 8.918 8.597 0.321 RESID 45 (P): HA 4.300 4.300 4.277 0.023 RESID 45 (P): C 177.598 177.598 177.495 0.103 RESID 45 (P): CA 63.410 63.410 63.706 -0.296 RESID 45 (P): CB 31.790 31.790 31.430 0.360 RESID 46 (G): N 111.319 111.319 113.452 -2.133 RESID 46 (G): C 174.290 174.290 174.684 -0.394 RESID 46 (G): CA 45.910 45.910 45.271 0.639 RESID 46 (G): H 9.449 9.449 9.379 0.070 RESID 47 (T): N 107.981 107.981 112.101 -4.120 RESID 47 (T): HA 4.801 4.801 4.610 0.191 RESID 47 (T): C 176.158 176.158 176.123 0.035 RESID 47 (T): CA 60.380 60.380 59.989 0.391 RESID 47 (T): CB 73.420 73.420 71.305 2.115 RESID 47 (T): H 7.426 7.426 7.472 -0.046 RESID 48 (L): N 119.132 119.132 120.713 -1.581 RESID 48 (L): HA 4.057 4.057 4.105 -0.048 RESID 48 (L): C 175.907 175.907 177.204 -1.297 RESID 48 (L): CA 56.490 56.490 57.074 -0.584 RESID 48 (L): CB 41.620 41.620 41.633 -0.013 RESID 48 (L): H 8.966 8.966 8.803 0.163 RESID 49 (Y): N 113.649 113.649 115.108 -1.459 RESID 49 (Y): HA 4.825 4.825 4.857 -0.032 RESID 49 (Y): C 174.634 174.634 175.593 -0.959 RESID 49 (Y): CA 56.110 56.110 56.737 -0.627 RESID 49 (Y): CB 38.390 38.390 39.131 -0.741 RESID 49 (Y): H 7.205 7.205 7.770 -0.565 RESID 50 (E): N 122.006 122.006 121.834 0.172 RESID 50 (E): HA 3.477 3.477 4.057 -0.580 RESID 50 (E): C 177.182 177.182 177.833 -0.651 RESID 50 (E): CA 58.100 58.100 58.152 -0.052 RESID 50 (E): CB 30.040 30.040 29.203 0.837 RESID 50 (E): H 6.934 6.934 7.601 -0.667 RESID 51 (G): N 115.165 115.165 115.731 -0.566 RESID 51 (G): C 173.997 173.997 174.064 -0.067 RESID 51 (G): CA 45.500 45.500 44.911 0.589 RESID 51 (G): H 8.752 8.752 8.665 0.087 RESID 52 (E): N 120.251 120.251 121.971 -1.720 RESID 52 (E): HA 3.970 3.970 4.250 -0.280 RESID 52 (E): CA 56.440 56.440 56.126 0.314 RESID 52 (E): CB 32.700 32.700 30.853 1.847 RESID 52 (E): H 7.900 7.900 8.101 -0.201 RESID 53 (K): N 120.435 120.435 126.737 -6.302 RESID 53 (K): HA 4.686 4.686 4.792 -0.106 RESID 53 (K): C 175.285 175.285 175.663 -0.378 RESID 53 (K): CA 55.380 55.380 56.088 -0.708 RESID 53 (K): CB 34.060 34.060 33.129 0.931 RESID 53 (K): H 8.046 8.046 8.351 -0.305 RESID 54 (F): N 122.724 122.724 124.557 -1.833 RESID 54 (F): HA 5.520 5.520 4.987 0.533 RESID 54 (F): C 175.151 175.151 174.182 0.969 RESID 54 (F): CA 54.690 54.690 57.263 -2.573 RESID 54 (F): CB 43.600 43.600 42.553 1.048 RESID 54 (F): H 9.082 9.082 9.153 -0.071 RESID 55 (Q): N 121.971 121.971 122.217 -0.246 RESID 55 (Q): HA 5.351 5.351 5.301 0.050 RESID 55 (Q): C 173.802 173.802 173.724 0.078 RESID 55 (Q): CA 56.200 56.200 54.594 1.606 RESID 55 (Q): CB 34.320 34.320 31.962 2.358 RESID 55 (Q): H 10.001 10.001 8.307 1.694 RESID 56 (L): N 124.898 124.898 126.084 -1.186 RESID 56 (L): HA 4.692 4.692 4.578 0.114 RESID 56 (L): C 174.265 174.265 174.269 -0.004 RESID 56 (L): CA 53.420 53.420 53.971 -0.551 RESID 56 (L): CB 46.690 46.690 46.274 0.416 RESID 56 (L): H 9.573 9.573 8.794 0.779 RESID 57 (L): N 124.234 124.234 122.442 1.792 RESID 57 (L): HA 5.170 5.170 5.172 -0.002 RESID 57 (L): C 174.551 174.551 174.550 0.001 RESID 57 (L): CA 53.670 53.670 53.182 0.488 RESID 57 (L): CB 45.520 45.520 44.675 0.845 RESID 57 (L): H 8.890 8.890 8.644 0.246 RESID 58 (F): N 124.003 124.003 127.137 -3.134 RESID 58 (F): HA 4.750 4.750 5.499 -0.749 RESID 58 (F): C 174.407 174.407 175.428 -1.021 RESID 58 (F): CA 56.000 56.000 56.027 -0.027 RESID 58 (F): CB 42.940 42.940 41.561 1.379 RESID 58 (F): H 9.134 9.134 9.380 -0.246 RESID 59 (K): N 120.089 120.089 121.919 -1.830 RESID 59 (K): HA 4.883 4.883 4.864 0.019 RESID 59 (K): C 175.192 175.192 175.214 -0.022 RESID 59 (K): CA 54.820 54.820 54.959 -0.139 RESID 59 (K): CB 35.530 35.530 35.292 0.238 RESID 59 (K): H 8.732 8.732 8.577 0.155 RESID 60 (F): N 123.988 123.988 121.606 2.382 RESID 60 (F): HA 4.304 4.304 4.745 -0.441 RESID 60 (F): C 174.636 174.636 175.159 -0.523 RESID 60 (F): CA 57.250 57.250 56.906 0.344 RESID 60 (F): CB 41.160 41.160 41.438 -0.278 RESID 60 (F): H 8.649 8.649 8.957 -0.308 RESID 61 (S): N 117.599 117.599 117.415 0.184 RESID 61 (S): C 174.771 174.771 175.888 -1.117 RESID 61 (S): CA 57.130 57.130 56.832 0.298 RESID 61 (S): CB 66.030 66.030 65.114 0.916 RESID 61 (S): H 8.066 8.066 8.542 -0.476 RESID 62 (S): N 119.994 119.994 116.121 3.873 RESID 62 (S): CA 61.650 61.650 60.252 1.398 RESID 62 (S): H 8.265 8.265 8.934 -0.669 RESID 63 (R): HA 4.450 4.450 4.443 0.007 RESID 63 (R): C 175.086 175.086 176.264 -1.178 RESID 63 (R): CA 57.670 57.670 55.538 2.132 RESID 63 (R): CB 30.050 30.050 30.946 -0.896 RESID 64 (Y): N 120.957 120.957 124.872 -3.915 RESID 64 (Y): CA 59.680 59.680 58.421 1.259 RESID 64 (Y): CB 38.720 38.720 39.665 -0.945 RESID 64 (Y): H 7.471 7.471 8.010 -0.539 RESID 65 (P): HA 3.670 3.670 3.949 -0.279 RESID 65 (P): C 174.345 174.345 176.064 -1.719 RESID 65 (P): CA 63.460 63.460 62.650 0.810 RESID 65 (P): CB 33.370 33.370 30.552 2.818 RESID 66 (F): N 126.070 126.070 121.524 4.546 RESID 66 (F): HA 4.243 4.243 4.328 -0.085 RESID 66 (F): C 175.867 175.867 174.727 1.140 RESID 66 (F): CA 61.080 61.080 60.817 0.263 RESID 66 (F): CB 38.010 38.010 39.565 -1.555 RESID 66 (F): H 8.630 8.630 8.302 0.328 RESID 67 (D): N 118.021 118.021 119.166 -1.145 RESID 67 (D): HA 3.959 3.959 4.673 -0.714 RESID 67 (D): CA 5.630 5.630 54.249 -48.619 RESID 67 (D): CB 34.840 34.840 41.545 -6.705 RESID 67 (D): H 7.126 7.126 7.719 -0.593 RESID 68 (S): N 120.730 120.730 117.087 3.643 RESID 68 (S): CA 55.750 55.750 54.760 0.990 RESID 68 (S): CB 61.900 61.900 62.985 -1.085 RESID 68 (S): H 8.091 8.091 8.179 -0.088 RESID 69 (P): HA 4.356 4.356 4.265 0.091 RESID 69 (P): CA 62.080 62.080 62.550 -0.470 RESID 69 (P): CB 32.710 32.710 31.982 0.728 RESID 70 (Q): N 119.493 119.493 119.945 -0.452 RESID 70 (Q): CA 55.070 55.070 53.970 1.100 RESID 70 (Q): CB 30.490 30.490 30.531 -0.041 RESID 70 (Q): H 8.049 8.049 8.397 -0.348 RESID 71 (V): HA 4.400 4.400 4.300 0.100 RESID 71 (V): CA 59.810 59.810 60.956 -1.146 RESID 71 (V): CB 32.840 32.840 33.426 -0.586 RESID 72 (M): N 120.767 120.767 125.847 -5.080 RESID 72 (M): HA 4.731 4.731 5.080 -0.349 RESID 72 (M): C 174.779 174.779 173.998 0.781 RESID 72 (M): CA 54.390 54.390 54.093 0.297 RESID 72 (M): CB 36.140 36.140 37.142 -1.002 RESID 72 (M): H 8.245 8.245 8.242 0.003 RESID 73 (F): N 120.458 120.458 128.069 -7.611 RESID 73 (F): HA 5.214 5.214 4.626 0.588 RESID 73 (F): C 175.404 175.404 174.913 0.491 RESID 73 (F): CA 59.580 59.580 59.028 0.552 RESID 73 (F): CB 40.620 40.620 40.219 0.401 RESID 73 (F): H 9.193 9.193 8.687 0.506 RESID 74 (T): N 113.842 113.842 124.972 -11.130 RESID 74 (T): HA 4.777 4.777 4.555 0.222 RESID 74 (T): C 173.551 173.551 172.915 0.636 RESID 74 (T): CA 59.580 59.580 61.652 -2.072 RESID 74 (T): CB 71.300 71.300 69.972 1.328 RESID 74 (T): H 8.894 8.894 8.133 0.761 RESID 75 (G): N 109.259 109.259 112.978 -3.719 RESID 75 (G): C 173.980 173.980 173.424 0.556 RESID 75 (G): CA 44.710 44.710 45.071 -0.360 RESID 75 (G): H 8.058 8.058 7.754 0.304 RESID 76 (E): N 116.661 116.661 118.350 -1.689 RESID 76 (E): HA 4.141 4.141 4.148 -0.007 RESID 76 (E): C 176.624 176.624 175.869 0.755 RESID 76 (E): CA 58.040 58.040 57.411 0.629 RESID 76 (E): CB 30.910 30.910 30.137 0.773 RESID 76 (E): H 8.356 8.356 8.529 -0.173 RESID 77 (N): N 118.469 118.469 118.534 -0.065 RESID 77 (N): HA 5.110 5.110 4.798 0.312 RESID 77 (N): C 176.525 176.525 173.956 2.569 RESID 77 (N): CA 52.240 52.240 52.799 -0.559 RESID 77 (N): CB 39.710 39.710 39.334 0.376 RESID 77 (N): H 8.614 8.614 8.020 0.594 RESID 78 (I): N 117.605 117.605 125.232 -7.627 RESID 78 (I): CA 59.390 59.390 59.336 0.054 RESID 78 (I): CB 41.640 41.640 37.724 3.916 RESID 78 (I): H 7.736 7.736 8.154 -0.418 RESID 79 (P): C 176.134 176.134 176.166 -0.032 RESID 79 (P): CA 62.830 62.830 62.585 0.245 RESID 79 (P): CB 31.160 31.160 32.078 -0.918 RESID 80 (V): N 123.378 123.378 123.191 0.187 RESID 80 (V): CA 62.830 62.830 63.026 -0.195 RESID 80 (V): CB 29.920 29.920 32.063 -2.143 RESID 80 (V): H 8.297 8.297 8.439 -0.142 RESID 82 (P): C 176.169 176.169 176.921 -0.752 RESID 82 (P): CA 64.710 64.710 64.818 -0.108 RESID 82 (P): CB 31.670 31.670 31.730 -0.060 RESID 83 (H): N 121.199 121.199 114.620 6.579 RESID 83 (H): HA 4.841 4.841 4.735 0.106 RESID 83 (H): C 173.457 173.457 174.100 -0.643 RESID 83 (H): CA 54.680 54.680 55.343 -0.663 RESID 83 (H): CB 31.230 31.230 30.786 0.444 RESID 83 (H): H 10.996 10.996 8.799 2.197 RESID 84 (V): N 121.050 121.050 120.852 0.198 RESID 84 (V): HA 4.777 4.777 4.796 -0.019 RESID 84 (V): C 175.155 175.155 175.109 0.046 RESID 84 (V): CA 61.100 61.100 60.994 0.106 RESID 84 (V): CB 34.110 34.110 33.616 0.494 RESID 84 (V): H 8.058 8.058 7.689 0.369 RESID 85 (Y): N 126.195 126.195 125.420 0.775 RESID 85 (Y): HA 4.685 4.685 4.689 -0.004 RESID 85 (Y): C 179.268 179.268 177.652 1.616 RESID 85 (Y): CA 59.390 59.390 57.803 1.587 RESID 85 (Y): CB 41.270 41.270 40.240 1.030 RESID 85 (Y): H 9.136 9.136 8.978 0.158 RESID 86 (S): N 115.546 115.546 117.041 -1.495 RESID 86 (S): HA 3.935 3.935 4.238 -0.303 RESID 86 (S): C 174.309 174.309 174.846 -0.537 RESID 86 (S): CA 61.890 61.890 60.500 1.390 RESID 86 (S): CB 62.230 62.230 63.141 -0.910 RESID 86 (S): H 10.052 10.052 8.792 1.260 RESID 87 (N): N 116.470 116.470 116.881 -0.411 RESID 87 (N): C 175.624 175.624 175.972 -0.348 RESID 87 (N): CA 52.340 52.340 52.448 -0.108 RESID 87 (N): CB 37.490 37.490 37.737 -0.247 RESID 87 (N): H 7.331 7.331 8.034 -0.703 RESID 88 (G): N 108.412 108.412 107.985 0.427 RESID 88 (G): C 174.247 174.247 174.155 0.092 RESID 88 (G): CA 45.910 45.910 45.335 0.575 RESID 88 (G): H 8.737 8.737 8.302 0.435 RESID 89 (H): N 119.508 119.508 122.757 -3.249 RESID 89 (H): CA 56.300 56.300 56.845 -0.545 RESID 89 (H): CB 31.860 31.860 30.663 1.197 RESID 89 (H): H 7.494 7.494 8.726 -1.232 RESID 90 (I): HA 4.414 4.414 4.499 -0.085 RESID 90 (I): C 174.510 174.510 176.298 -1.788 RESID 90 (I): CA 58.320 58.320 58.968 -0.648 RESID 90 (I): CB 39.280 39.280 36.364 2.916 RESID 91 (C): N 123.587 123.587 128.828 -5.241 RESID 91 (C): CA 63.580 63.580 58.251 5.329 RESID 91 (C): CB 33.390 33.390 25.142 8.248 RESID 91 (C): H 7.304 7.304 8.907 -1.603 RESID 92 (L): HA 4.670 4.670 4.491 0.179 RESID 92 (L): C 175.822 175.822 177.506 -1.684 RESID 92 (L): CA 59.460 59.460 53.595 5.865 RESID 92 (L): CB 41.420 41.420 44.435 -3.015 RESID 93 (S): N 111.707 111.707 119.305 -7.598 RESID 93 (S): HA 4.331 4.331 4.283 0.048 RESID 93 (S): C 177.433 177.433 176.041 1.392 RESID 93 (S): CA 62.150 62.150 60.975 1.175 RESID 93 (S): H 9.037 9.037 9.010 0.027 RESID 94 (I): N 118.993 118.993 115.807 3.186 RESID 94 (I): HA 173.538 173.538 4.025 169.513 RESID 94 (I): CA 64.310 64.310 62.769 1.541 RESID 94 (I): CB 37.900 37.900 36.977 0.923 RESID 94 (I): H 7.859 7.859 7.748 0.111 RESID 95 (L): N 113.763 113.763 118.040 -4.277 RESID 95 (L): HA 4.652 4.652 4.745 -0.093 RESID 95 (L): C 178.458 178.458 177.439 1.019 RESID 95 (L): CA 55.330 55.330 55.220 0.110 RESID 95 (L): CB 42.080 42.080 42.147 -0.067 RESID 95 (L): H 7.351 7.351 7.938 -0.587 RESID 96 (T): N 109.929 109.929 113.188 -3.259 RESID 96 (T): HA 4.338 4.338 4.465 -0.127 RESID 96 (T): C 175.947 175.947 176.284 -0.337 RESID 96 (T): CA 60.960 60.960 63.372 -2.412 RESID 96 (T): CB 69.280 69.280 68.933 0.347 RESID 96 (T): H 7.794 7.794 7.989 -0.195 RESID 97 (E): N 123.314 123.314 119.777 3.537 RESID 97 (E): HA 4.317 4.317 4.187 0.130 RESID 97 (E): C 176.907 176.907 177.045 -0.138 RESID 97 (E): CA 58.680 58.680 58.907 -0.227 RESID 97 (E): CB 30.790 30.790 29.498 1.292 RESID 97 (E): H 8.913 8.913 8.575 0.338 RESID 98 (D): N 116.420 116.420 116.882 -0.462 RESID 98 (D): CA 54.190 54.190 54.233 -0.043 RESID 98 (D): CB 41.500 41.500 41.355 0.145 RESID 98 (D): H 8.124 8.124 8.173 -0.049 RESID 99 (W): HA 4.420 4.420 4.644 -0.224 RESID 99 (W): C 176.495 176.495 175.437 1.058 RESID 99 (W): CA 59.430 59.430 59.199 0.231 RESID 99 (W): CB 29.580 29.580 30.284 -0.704 RESID 100 (S): N 120.993 120.993 121.397 -0.404 RESID 100 (S): CA 55.370 55.370 53.839 1.531 RESID 100 (S): CB 64.860 64.860 64.308 0.552 RESID 100 (S): H 5.703 5.703 7.357 -1.654 RESID 101 (P): HA 4.193 4.193 4.039 0.154 RESID 101 (P): C 175.227 175.227 176.269 -1.042 RESID 101 (P): CA 63.700 63.700 64.457 -0.757 RESID 101 (P): CB 31.420 31.420 31.745 -0.325 RESID 102 (A): N 118.668 118.668 117.851 0.817 RESID 102 (A): HA 4.094 4.094 4.150 -0.056 RESID 102 (A): C 178.797 178.797 177.868 0.929 RESID 102 (A): CA 52.830 52.830 52.273 0.557 RESID 102 (A): CB 19.010 19.010 19.038 -0.028 RESID 102 (A): H 7.290 7.290 7.263 0.027 RESID 103 (L): N 119.365 119.365 119.485 -0.120 RESID 103 (L): CA 54.210 54.210 54.380 -0.170 RESID 103 (L): CB 41.710 41.710 42.784 -1.074 RESID 103 (L): H 7.263 7.263 7.205 0.058 RESID 104 (S): HA 4.381 4.381 4.825 -0.444 RESID 104 (S): C 175.278 175.278 176.153 -0.875 RESID 104 (S): CA 56.500 56.500 57.006 -0.506 RESID 104 (S): CB 66.770 66.770 66.010 0.760 RESID 105 (V): N 123.025 123.025 116.315 6.710 RESID 105 (V): HA 3.612 3.612 3.993 -0.381 RESID 105 (V): C 179.053 179.053 177.472 1.581 RESID 105 (V): CA 68.070 68.070 65.638 2.432 RESID 105 (V): CB 31.620 31.620 31.340 0.280 RESID 105 (V): H 9.841 9.841 9.191 0.650 RESID 106 (Q): N 121.218 121.218 120.905 0.313 RESID 106 (Q): HA 3.855 3.855 4.081 -0.226 RESID 106 (Q): C 177.698 177.698 178.318 -0.620 RESID 106 (Q): CA 61.130 61.130 59.333 1.797 RESID 106 (Q): CB 28.230 28.230 28.508 -0.278 RESID 106 (Q): H 9.109 9.109 8.502 0.607 RESID 107 (S): N 115.531 115.531 116.385 -0.854 RESID 107 (S): C 177.828 177.828 177.071 0.757 RESID 107 (S): CA 62.500 62.500 62.165 0.335 RESID 107 (S): CB 62.670 62.670 62.828 -0.158 RESID 107 (S): H 8.209 8.209 8.242 -0.033 RESID 108 (V): N 123.756 123.756 122.574 1.182 RESID 108 (V): HA 3.661 3.661 3.812 -0.151 RESID 108 (V): C 178.087 178.087 177.949 0.138 RESID 108 (V): CA 66.970 66.970 66.868 0.102 RESID 108 (V): CB 31.710 31.710 31.784 -0.074 RESID 108 (V): H 8.256 8.256 7.968 0.288 RESID 109 (C): N 118.175 118.175 117.976 0.199 RESID 109 (C): HA 3.935 3.935 4.170 -0.235 RESID 109 (C): C 176.918 176.918 176.816 0.102 RESID 109 (C): CA 65.890 65.890 64.585 1.305 RESID 109 (C): CB 27.800 27.800 26.930 0.870 RESID 109 (C): H 8.781 8.781 8.031 0.750 RESID 110 (L): N 118.491 118.491 121.077 -2.586 RESID 110 (L): HA 4.110 4.110 4.008 0.102 RESID 110 (L): C 180.150 180.150 178.973 1.177 RESID 110 (L): CA 58.480 58.480 57.979 0.501 RESID 110 (L): CB 41.010 41.010 41.454 -0.444 RESID 110 (L): H 8.543 8.543 8.722 -0.179 RESID 111 (S): N 117.917 117.917 115.701 2.216 RESID 111 (S): C 177.009 177.009 176.514 0.495 RESID 111 (S): CA 63.050 63.050 62.733 0.317 RESID 111 (S): CB 62.980 62.980 62.891 0.090 RESID 111 (S): H 8.181 8.181 8.289 -0.108 RESID 112 (I): N 124.764 124.764 122.881 1.883 RESID 112 (I): HA 3.673 3.673 3.698 -0.025 RESID 112 (I): C 177.441 177.441 177.666 -0.225 RESID 112 (I): CA 65.430 65.430 65.662 -0.232 RESID 112 (I): CB 37.950 37.950 37.951 -0.001 RESID 112 (I): H 8.249 8.249 7.889 0.360 RESID 113 (I): N 121.123 121.123 120.398 0.725 RESID 113 (I): HA 3.596 3.596 3.571 0.025 RESID 113 (I): C 179.525 179.525 177.241 2.284 RESID 113 (I): CA 66.260 66.260 62.995 3.264 RESID 113 (I): CB 38.780 38.780 37.647 1.133 RESID 113 (I): H 8.415 8.415 8.144 0.271 RESID 114 (S): N 115.247 115.247 116.486 -1.239 RESID 114 (S): HA 4.300 4.300 4.135 0.165 RESID 114 (S): C 176.915 176.915 176.458 0.457 RESID 114 (S): CA 61.510 61.510 62.401 -0.892 RESID 114 (S): CB 62.990 62.990 62.805 0.185 RESID 114 (S): H 8.241 8.241 8.067 0.174 RESID 115 (M): N 122.921 122.921 123.458 -0.537 RESID 115 (M): C 179.552 179.552 178.259 1.293 RESID 115 (M): CA 59.030 59.030 59.481 -0.451 RESID 115 (M): CB 33.040 33.040 32.497 0.543 RESID 115 (M): H 8.216 8.216 8.055 0.161 RESID 116 (L): N 120.553 120.553 118.188 2.365 RESID 116 (L): HA 4.077 4.077 4.004 0.073 RESID 116 (L): C 179.264 179.264 179.589 -0.325 RESID 116 (L): CA 58.770 58.770 57.228 1.542 RESID 116 (L): CB 40.630 40.630 41.476 -0.846 RESID 116 (L): H 7.981 7.981 7.960 0.021 RESID 117 (S): N 114.100 114.100 113.747 0.353 RESID 117 (S): HA 4.342 4.342 4.484 -0.142 RESID 117 (S): C 175.042 175.042 175.485 -0.443 RESID 117 (S): CA 61.700 61.700 60.910 0.790 RESID 117 (S): CB 63.120 63.120 64.358 -1.238 RESID 117 (S): H 8.467 8.467 8.318 0.149 RESID 118 (S): N 113.628 113.628 115.822 -2.194 RESID 118 (S): HA 4.485 4.485 4.612 -0.127 RESID 118 (S): C 174.142 174.142 174.960 -0.818 RESID 118 (S): CA 59.000 59.000 57.502 1.498 RESID 118 (S): CB 64.040 64.040 63.549 0.491 RESID 118 (S): H 8.037 8.037 8.327 -0.290 RESID 119 (C): N 122.293 122.293 122.239 0.054 RESID 119 (C): CA 59.190 59.190 60.436 -1.246 RESID 119 (C): CB 28.270 28.270 28.526 -0.256 RESID 119 (C): H 7.250 7.250 7.946 -0.696 RESID 120 (K): HA 4.540 4.540 4.264 0.276 RESID 120 (K): C 176.345 176.345 176.626 -0.281 RESID 120 (K): CA 65.050 65.050 57.270 7.780 RESID 120 (K): CB 33.550 33.550 32.742 0.808 RESID 121 (E): N 120.936 120.936 120.096 0.840 RESID 121 (E): HA 4.229 4.229 4.238 -0.009 RESID 121 (E): C 174.053 174.053 177.347 -3.294 RESID 121 (E): CA 56.190 56.190 56.495 -0.305 RESID 121 (E): CB 32.690 32.690 29.703 2.987 RESID 121 (E): H 7.700 7.700 8.177 -0.477 RESID 122 (K): N 127.472 127.472 126.120 1.352 RESID 122 (K): HA 3.862 3.862 4.177 -0.315 RESID 122 (K): C 174.440 174.440 176.754 -2.314 RESID 122 (K): CA 58.280 58.280 57.541 0.739 RESID 122 (K): CB 32.410 32.410 33.066 -0.655 RESID 122 (K): H 8.890 8.890 8.614 0.276 RESID 123 (R): N 123.268 123.268 119.214 4.054 RESID 123 (R): HA 4.270 4.270 4.460 -0.190 RESID 123 (R): C 172.653 172.653 174.714 -2.061 RESID 123 (R): CA 54.580 54.580 54.452 0.128 RESID 123 (R): CB 32.230 32.230 32.776 -0.546 RESID 123 (R): H 6.841 6.841 8.204 -1.363 RESID 124 (R): N 116.787 116.787 121.748 -4.961 RESID 124 (R): CA 54.710 54.710 54.273 0.437 RESID 124 (R): CB 29.080 29.080 29.132 -0.052 RESID 124 (R): H 8.044 8.044 8.272 -0.228 RESID 126 (P): CA 64.800 64.800 64.731 0.069 RESID 126 (P): CB 31.780 31.780 31.817 -0.036 RESID 127 (D): N 115.165 115.165 111.100 4.065 RESID 127 (D): HA 5.124 5.124 4.708 0.416 RESID 127 (D): C 172.871 172.871 176.186 -3.315 RESID 127 (D): CA 52.670 52.670 53.199 -0.529 RESID 127 (D): CB 39.140 39.140 41.413 -2.273 RESID 127 (D): H 8.711 8.711 7.918 0.793 RESID 128 (N): N 127.858 127.858 117.173 10.685 RESID 128 (N): CA 56.480 56.480 55.601 0.879 RESID 128 (N): CB 38.560 38.560 38.362 0.198 RESID 128 (N): H 8.502 8.502 8.688 -0.186 RESID 129 (S): C 176.346 176.346 176.374 -0.028 RESID 129 (S): CA 62.330 62.330 61.446 0.884 RESID 130 (F): N 121.897 121.897 125.086 -3.189 RESID 130 (F): HA 4.120 4.120 4.148 -0.028 RESID 130 (F): C 177.740 177.740 176.618 1.122 RESID 130 (F): CA 60.960 60.960 62.365 -1.405 RESID 130 (F): CB 39.760 39.760 39.034 0.726 RESID 130 (F): H 8.022 8.022 8.911 -0.889 RESID 131 (Y): N 122.173 122.173 120.763 1.410 RESID 131 (Y): HA 3.746 3.746 4.114 -0.368 RESID 131 (Y): C 178.140 178.140 177.867 0.273 RESID 131 (Y): CA 62.290 62.290 61.842 0.448 RESID 131 (Y): CB 39.540 39.540 38.539 1.001 RESID 131 (Y): H 8.871 8.871 8.332 0.539 RESID 132 (V): N 116.993 116.993 117.916 -0.923 RESID 132 (V): C 178.082 178.082 177.616 0.466 RESID 132 (V): CA 66.330 66.330 66.188 0.142 RESID 132 (V): CB 31.450 31.450 31.680 -0.230 RESID 132 (V): H 8.551 8.551 8.005 0.546 RESID 133 (R): N 118.860 118.860 117.192 1.668 RESID 133 (R): CA 58.980 58.980 59.036 -0.056 RESID 133 (R): CB 30.250 30.250 30.487 -0.237 RESID 133 (R): H 7.545 7.545 8.079 -0.534 RESID 134 (T): CA 62.280 62.280 64.987 -2.707 RESID 134 (T): CB 69.790 69.790 68.301 1.489 RESID 135 (C): N 125.959 125.959 120.410 5.549 RESID 135 (C): CA 59.760 59.760 59.178 0.582 RESID 135 (C): CB 39.010 39.010 26.266 12.744 RESID 135 (C): H 7.881 7.881 7.882 -0.001 RESID 136 (N): HA 4.010 4.010 4.562 -0.552 RESID 136 (N): C 177.768 177.768 175.558 2.210 RESID 136 (N): CA 54.160 54.160 54.948 -0.788 RESID 136 (N): CB 38.470 38.470 38.487 -0.017 RESID 137 (K): N 119.224 119.224 119.658 -0.434 RESID 137 (K): HA 4.196 4.196 4.474 -0.278 RESID 137 (K): C 176.185 176.185 174.878 1.307 RESID 137 (K): CA 56.980 56.980 55.857 1.123 RESID 137 (K): CB 32.870 32.870 32.310 0.560 RESID 137 (K): H 7.678 7.678 7.838 -0.160 RESID 138 (N): N 117.174 117.174 120.787 -3.613 RESID 138 (N): CA 51.530 51.530 50.684 0.846 RESID 138 (N): CB 38.940 38.940 39.813 -0.873 RESID 138 (N): H 7.969 7.969 8.201 -0.232 RESID 139 (P): HA 4.398 4.398 4.484 -0.086 RESID 139 (P): C 177.335 177.335 176.998 0.337 RESID 139 (P): CA 63.850 63.850 63.359 0.491 RESID 139 (P): CB 32.110 32.110 32.209 -0.099 RESID 140 (K): N 118.218 118.218 121.725 -3.507 RESID 140 (K): HA 32.650 32.650 4.239 28.411 RESID 140 (K): C 176.564 176.564 176.868 -0.304 RESID 140 (K): CA 56.990 56.990 56.614 0.376 RESID 140 (K): H 8.108 8.108 8.426 -0.318 RESID 141 (K): N 119.276 119.276 126.382 -7.106 RESID 141 (K): C 177.924 177.924 176.473 1.451 RESID 141 (K): CA 56.100 56.100 56.420 -0.320 RESID 141 (K): CB 29.780 29.780 31.321 -1.541 RESID 141 (K): H 8.135 8.135 8.718 -0.583 RESID 142 (T): N 115.380 115.380 112.758 2.622 RESID 142 (T): CA 61.850 61.850 61.928 -0.078 RESID 142 (T): CB 69.660 69.660 69.352 0.308 RESID 142 (T): H 8.030 8.030 8.147 -0.117 RESID 143 (K): C 178.955 178.955 175.148 3.807 RESID 144 (W): N 120.470 120.470 121.411 -0.941 RESID 144 (W): C 176.557 176.557 176.674 -0.117 RESID 144 (W): CA 57.870 57.870 56.317 1.553 RESID 144 (W): CB 33.000 33.000 30.051 2.949 RESID 144 (W): H 8.094 8.094 7.745 0.349 RESID 145 (W): N 120.330 120.330 126.852 -6.522 RESID 145 (W): CA 57.120 57.120 57.285 -0.165 RESID 145 (W): CB 32.850 32.850 30.164 2.686 RESID 145 (W): H 8.488 8.488 8.492 -0.004 RESID 146 (Y): C 174.706 174.706 174.031 0.675 RESID 146 (Y): CA 57.430 57.430 57.147 0.283 RESID 146 (Y): CB 38.740 38.740 39.340 -0.600 RESID 147 (H): N 121.604 121.604 125.666 -4.062 RESID 147 (H): HA 4.186 4.186 2.999 1.187 RESID 147 (H): C 176.874 176.874 174.028 2.846 RESID 147 (H): CA 56.240 56.240 55.540 0.700 RESID 147 (H): CB 31.200 31.200 30.645 0.555 RESID 147 (H): H 7.886 7.886 7.832 0.054 RESID 148 (D): N 122.629 122.629 124.709 -2.080 RESID 148 (D): HA 4.544 4.544 4.374 0.170 RESID 148 (D): C 175.661 175.661 175.774 -0.113 RESID 148 (D): CA 54.180 54.180 54.203 -0.023 RESID 148 (D): CB 41.680 41.680 41.109 0.570 RESID 148 (D): H 8.109 8.109 7.768 0.341 RESID 149 (D): N 121.321 121.321 122.170 -0.849 RESID 149 (D): HA 4.654 4.654 4.609 0.045 RESID 149 (D): C 176.551 176.551 176.917 -0.366 RESID 149 (D): CA 54.610 54.610 54.719 -0.109 RESID 149 (D): CB 41.360 41.360 41.295 0.065 RESID 149 (D): H 8.395 8.395 8.457 -0.062 RESID 150 (T): N 113.450 113.450 116.876 -3.426 RESID 150 (T): HA 4.296 4.296 4.316 -0.020 RESID 150 (T): C 173.994 173.994 174.610 -0.616 RESID 150 (T): CA 62.310 62.310 64.436 -2.127 RESID 150 (T): CB 69.870 69.870 69.009 0.861 RESID 150 (T): H 8.259 8.259 8.387 -0.128 N HA C CA CB H RESID 7 (R): 0.127 0.154 -0.544 -0.249 -1.681 0.548 RESID 8 (L): -2.151 0.063 0.732 0.605 0.550 -0.003 RESID 9 (Q): -1.351 0.333 0.385 -0.053 -0.062 -0.405 RESID 10 (K): 0.836 0.210 1.284 0.036 0.343 -0.106 RESID 11 (E): -0.098 0.164 -0.234 1.681 1.105 0.770 RESID 12 (L): 3.659 ----- -0.765 0.838 -0.619 0.487 RESID 13 (L): -0.959 0.115 0.491 -0.049 0.685 -0.836 RESID 14 (A): -1.685 0.172 -3.435 0.015 -0.167 -0.368 RESID 15 (L): 3.194 ----- ----- 1.103 0.451 0.139 RESID 16 (Q): -1.813 -0.166 0.214 0.478 0.946 -0.003 RESID 17 (N): -1.604 -0.029 0.276 -0.102 0.656 0.273 RESID 18 (D): 1.464 ----- ----- 0.895 -0.910 0.249 RESID 21 (P): ----- 0.002 0.278 -0.290 -0.217 ----- RESID 22 (G): 0.541 ----- 0.447 0.829 ----- -0.238 RESID 23 (M): -0.353 0.170 -0.267 1.177 0.131 -0.005 RESID 24 (T): -7.740 -0.062 -0.182 -0.921 2.241 -0.432 RESID 25 (L): -0.482 -0.956 -0.547 2.415 -1.528 0.505 RESID 26 (N): 6.633 ----- 0.872 1.817 -0.963 -0.034 RESID 27 (E): -8.437 ----- ----- 1.232 ----- -0.965 RESID 30 (V): ----- ----- 0.065 -4.666 -3.808 ----- RESID 31 (Q): 4.772 ----- ----- 0.489 0.588 -0.915 RESID 34 (I): ----- 0.528 2.715 -5.610 3.168 ----- RESID 35 (T): -12.097 ----- ----- -2.569 -0.253 -0.637 RESID 36 (Q): ----- 0.910 -0.366 0.118 3.070 ----- RESID 37 (W): -3.769 0.781 0.539 -3.584 2.558 0.314 RESID 38 (I): -7.057 0.399 ----- -0.612 -1.052 -0.253 RESID 39 (V): 0.780 0.241 0.562 0.637 2.496 0.647 RESID 40 (D): -0.529 -0.183 0.357 1.685 0.083 0.304 RESID 41 (M): -3.689 0.080 -0.411 0.307 -0.279 -0.382 RESID 42 (E): -1.565 -0.140 0.298 -0.325 -0.462 0.366 RESID 43 (G): -1.614 ----- 0.272 0.295 ----- 0.145 RESID 44 (A): 2.256 ----- ----- 0.751 -0.366 0.321 RESID 45 (P): ----- 0.023 0.103 -0.296 0.360 ----- RESID 46 (G): -2.133 ----- -0.394 0.639 ----- 0.070 RESID 47 (T): -4.120 0.191 0.035 0.391 2.115 -0.046 RESID 48 (L): -1.581 -0.048 -1.297 -0.584 -0.013 0.163 RESID 49 (Y): -1.459 -0.032 -0.959 -0.627 -0.741 -0.565 RESID 50 (E): 0.172 -0.580 -0.651 -0.052 0.837 -0.667 RESID 51 (G): -0.566 ----- -0.067 0.589 ----- 0.087 RESID 52 (E): -1.720 -0.280 ----- 0.314 1.847 -0.201 RESID 53 (K): -6.302 -0.106 -0.378 -0.708 0.931 -0.305 RESID 54 (F): -1.833 0.533 0.969 -2.573 1.048 -0.071 RESID 55 (Q): -0.246 0.050 0.078 1.606 2.358 1.694 RESID 56 (L): -1.186 0.114 -0.004 -0.551 0.416 0.779 RESID 57 (L): 1.792 -0.002 0.001 0.488 0.845 0.246 RESID 58 (F): -3.134 -0.749 -1.021 -0.027 1.379 -0.246 RESID 59 (K): -1.830 0.019 -0.022 -0.139 0.238 0.155 RESID 60 (F): 2.382 -0.441 -0.523 0.344 -0.278 -0.308 RESID 61 (S): 0.184 ----- -1.117 0.298 0.916 -0.476 RESID 62 (S): 3.873 ----- ----- 1.398 ----- -0.669 RESID 63 (R): ----- 0.007 -1.178 2.132 -0.896 ----- RESID 64 (Y): -3.915 ----- ----- 1.259 -0.945 -0.539 RESID 65 (P): ----- -0.279 -1.719 0.810 2.818 ----- RESID 66 (F): 4.546 -0.085 1.140 0.263 -1.555 0.328 RESID 67 (D): -1.145 -0.714 ----- -48.619 -6.705 -0.593 RESID 68 (S): 3.643 ----- ----- 0.990 -1.085 -0.088 RESID 69 (P): ----- 0.091 ----- -0.470 0.728 ----- RESID 70 (Q): -0.452 ----- ----- 1.100 -0.041 -0.348 RESID 71 (V): ----- 0.100 ----- -1.146 -0.586 ----- RESID 72 (M): -5.080 -0.349 0.781 0.297 -1.002 0.003 RESID 73 (F): -7.611 0.588 0.491 0.552 0.401 0.506 RESID 74 (T): -11.130 0.222 0.636 -2.072 1.328 0.761 RESID 75 (G): -3.719 ----- 0.556 -0.360 ----- 0.304 RESID 76 (E): -1.689 -0.007 0.755 0.629 0.773 -0.173 RESID 77 (N): -0.065 0.312 2.569 -0.559 0.376 0.594 RESID 78 (I): -7.627 ----- ----- 0.054 3.916 -0.418 RESID 79 (P): ----- ----- -0.032 0.245 -0.918 ----- RESID 80 (V): 0.187 ----- ----- -0.195 -2.143 -0.142 RESID 82 (P): ----- ----- -0.752 -0.108 -0.060 ----- RESID 83 (H): 6.579 0.106 -0.643 -0.663 0.444 2.197 RESID 84 (V): 0.198 -0.019 0.046 0.106 0.494 0.369 RESID 85 (Y): 0.775 -0.004 1.616 1.587 1.030 0.158 RESID 86 (S): -1.495 -0.303 -0.537 1.390 -0.910 1.260 RESID 87 (N): -0.411 ----- -0.348 -0.108 -0.247 -0.703 RESID 88 (G): 0.427 ----- 0.092 0.575 ----- 0.435 RESID 89 (H): -3.249 ----- ----- -0.545 1.197 -1.232 RESID 90 (I): ----- -0.085 -1.788 -0.648 2.916 ----- RESID 91 (C): -5.241 ----- ----- 5.329 8.248 -1.603 RESID 92 (L): ----- 0.179 -1.684 5.865 -3.015 ----- RESID 93 (S): -7.598 0.048 1.392 1.175 ----- 0.027 RESID 94 (I): 3.186 169.513 ----- 1.541 0.923 0.111 RESID 95 (L): -4.277 -0.093 1.019 0.110 -0.067 -0.587 RESID 96 (T): -3.259 -0.127 -0.337 -2.412 0.347 -0.195 RESID 97 (E): 3.537 0.130 -0.138 -0.227 1.292 0.338 RESID 98 (D): -0.462 ----- ----- -0.043 0.145 -0.049 RESID 99 (W): ----- -0.224 1.058 0.231 -0.704 ----- RESID 100 (S): -0.404 ----- ----- 1.531 0.552 -1.654 RESID 101 (P): ----- 0.154 -1.042 -0.757 -0.325 ----- RESID 102 (A): 0.817 -0.056 0.929 0.557 -0.028 0.027 RESID 103 (L): -0.120 ----- ----- -0.170 -1.074 0.058 RESID 104 (S): ----- -0.444 -0.875 -0.506 0.760 ----- RESID 105 (V): 6.710 -0.381 1.581 2.432 0.280 0.650 RESID 106 (Q): 0.313 -0.226 -0.620 1.797 -0.278 0.607 RESID 107 (S): -0.854 ----- 0.757 0.335 -0.158 -0.033 RESID 108 (V): 1.182 -0.151 0.138 0.102 -0.074 0.288 RESID 109 (C): 0.199 -0.235 0.102 1.305 0.870 0.750 RESID 110 (L): -2.586 0.102 1.177 0.501 -0.444 -0.179 RESID 111 (S): 2.216 ----- 0.495 0.317 0.090 -0.108 RESID 112 (I): 1.883 -0.025 -0.225 -0.232 -0.001 0.360 RESID 113 (I): 0.725 0.025 2.284 3.264 1.133 0.271 RESID 114 (S): -1.239 0.165 0.457 -0.892 0.185 0.174 RESID 115 (M): -0.537 ----- 1.293 -0.451 0.543 0.161 RESID 116 (L): 2.365 0.073 -0.325 1.542 -0.846 0.021 RESID 117 (S): 0.353 -0.142 -0.443 0.790 -1.238 0.149 RESID 118 (S): -2.194 -0.127 -0.818 1.498 0.491 -0.290 RESID 119 (C): 0.054 ----- ----- -1.246 -0.256 -0.696 RESID 120 (K): ----- 0.276 -0.281 7.780 0.808 ----- RESID 121 (E): 0.840 -0.009 -3.294 -0.305 2.987 -0.477 RESID 122 (K): 1.352 -0.315 -2.314 0.739 -0.655 0.276 RESID 123 (R): 4.054 -0.190 -2.061 0.128 -0.546 -1.363 RESID 124 (R): -4.961 ----- ----- 0.437 -0.052 -0.228 RESID 126 (P): ----- ----- ----- 0.069 -0.036 ----- RESID 127 (D): 4.065 0.416 -3.315 -0.529 -2.273 0.793 RESID 128 (N): 10.685 ----- ----- 0.879 0.198 -0.186 RESID 129 (S): ----- ----- -0.028 0.884 ----- ----- RESID 130 (F): -3.189 -0.028 1.122 -1.405 0.726 -0.889 RESID 131 (Y): 1.410 -0.368 0.273 0.448 1.001 0.539 RESID 132 (V): -0.923 ----- 0.466 0.142 -0.230 0.546 RESID 133 (R): 1.668 ----- ----- -0.056 -0.237 -0.534 RESID 134 (T): ----- ----- ----- -2.707 1.489 ----- RESID 135 (C): 5.549 ----- ----- 0.582 12.744 -0.001 RESID 136 (N): ----- -0.552 2.210 -0.788 -0.017 ----- RESID 137 (K): -0.434 -0.278 1.307 1.123 0.560 -0.160 RESID 138 (N): -3.613 ----- ----- 0.846 -0.873 -0.232 RESID 139 (P): ----- -0.086 0.337 0.491 -0.099 ----- RESID 140 (K): -3.507 28.411 -0.304 0.376 ----- -0.318 RESID 141 (K): -7.106 ----- 1.451 -0.320 -1.541 -0.583 RESID 142 (T): 2.622 ----- ----- -0.078 0.308 -0.117 RESID 143 (K): ----- ----- 3.807 ----- ----- ----- RESID 144 (W): -0.941 ----- -0.117 1.553 2.949 0.349 RESID 145 (W): -6.522 ----- ----- -0.165 2.686 -0.004 RESID 146 (Y): ----- ----- 0.675 0.283 -0.600 ----- RESID 147 (H): -4.062 1.187 2.846 0.700 0.555 0.054 RESID 148 (D): -2.080 0.170 -0.113 -0.023 0.570 0.341 RESID 149 (D): -0.849 0.045 -0.366 -0.109 0.065 -0.062 RESID 150 (T): -3.426 -0.020 -0.616 -2.127 0.861 -0.128 DATA CS_STAT_INFO N RMS: 3.745 ppm Count: 112 Average Difference: 0.860 +/- 3.662 ppm DATA CS_STAT_INFO HA RMS: 17.731 ppm Count: 94 Average Difference: -2.115 +/- 17.699 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 104 Average Difference: -0.049 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 4.446 ppm Count: 136 Average Difference: 0.102 +/- 4.462 ppm DATA CS_STAT_INFO CB RMS: 1.943 ppm Count: 125 Average Difference: -0.377 +/- 1.914 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 112 Average Difference: 0.018 +/- 0.569 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.295 -0.001 RESID 6 (K): C 176.970 176.970 179.016 -2.046 RESID 6 (K): CA 58.370 58.370 59.557 -1.187 RESID 6 (K): CB 32.480 32.480 32.289 0.191 RESID 7 (R): N 119.704 119.704 120.399 -0.695 RESID 7 (R): HA 4.198 4.198 4.076 0.122 RESID 7 (R): C 178.270 178.270 178.661 -0.391 RESID 7 (R): CA 59.030 59.030 59.398 -0.368 RESID 7 (R): CB 28.560 28.560 30.127 -1.567 RESID 7 (R): H 8.599 8.599 7.951 0.648 RESID 8 (L): N 119.704 119.704 119.320 0.384 RESID 8 (L): HA 4.090 4.090 4.068 0.022 RESID 8 (L): C 178.980 178.980 179.135 -0.155 RESID 8 (L): CA 58.290 58.290 58.044 0.246 RESID 8 (L): CB 42.060 42.060 41.676 0.384 RESID 8 (L): H 8.599 8.599 8.181 0.418 RESID 9 (Q): N 117.512 117.512 118.628 -1.116 RESID 9 (Q): HA 4.037 4.037 3.988 0.049 RESID 9 (Q): C 178.610 178.610 178.651 -0.041 RESID 9 (Q): CA 59.310 59.310 59.374 -0.064 RESID 9 (Q): CB 28.480 28.480 28.632 -0.152 RESID 9 (Q): H 8.066 8.066 8.424 -0.358 RESID 10 (K): N 119.556 119.556 120.125 -0.569 RESID 10 (K): HA 4.080 4.080 3.980 0.100 RESID 10 (K): C 180.040 180.040 179.133 0.907 RESID 10 (K): CA 59.680 59.680 59.757 -0.077 RESID 10 (K): CB 32.460 32.460 32.261 0.199 RESID 10 (K): H 7.678 7.678 8.260 -0.582 RESID 11 (E): N 120.347 120.347 120.291 0.056 RESID 11 (E): HA 4.176 4.176 4.026 0.150 RESID 11 (E): C 178.770 178.770 178.830 -0.060 RESID 11 (E): CA 61.040 61.040 59.598 1.442 RESID 11 (E): CB 30.660 30.660 29.673 0.987 RESID 11 (E): H 8.533 8.533 8.298 0.235 RESID 12 (L): N 123.285 123.285 120.357 2.928 RESID 12 (L): C 178.570 178.570 178.965 -0.395 RESID 12 (L): CA 58.120 58.120 57.833 0.287 RESID 12 (L): CB 41.080 41.080 41.559 -0.479 RESID 12 (L): H 8.685 8.685 8.027 0.658 RESID 13 (L): N 118.881 118.881 119.321 -0.440 RESID 13 (L): HA 3.997 3.997 4.189 -0.192 RESID 13 (L): C 179.260 179.260 179.391 -0.131 RESID 13 (L): CA 57.900 57.900 57.564 0.336 RESID 13 (L): CB 41.890 41.890 41.498 0.392 RESID 13 (L): H 7.588 7.588 8.014 -0.426 RESID 14 (A): N 120.667 120.667 122.490 -1.823 RESID 14 (A): HA 4.190 4.190 4.009 0.181 RESID 14 (A): C 176.270 176.270 179.554 -3.284 RESID 14 (A): CA 55.190 55.190 55.155 0.035 RESID 14 (A): CB 18.030 18.030 18.222 -0.192 RESID 14 (A): H 7.617 7.617 8.303 -0.686 RESID 15 (L): N 119.965 119.965 120.663 -0.698 RESID 15 (L): CA 57.450 57.450 57.297 0.153 RESID 15 (L): CB 42.260 42.260 41.809 0.451 RESID 15 (L): H 7.726 7.726 8.051 -0.325 RESID 16 (Q): N 115.381 115.381 116.844 -1.463 RESID 16 (Q): HA 3.978 3.978 3.875 0.103 RESID 16 (Q): C 177.950 177.950 178.105 -0.155 RESID 16 (Q): CA 58.460 58.460 58.688 -0.229 RESID 16 (Q): CB 29.790 29.790 28.824 0.966 RESID 16 (Q): H 8.028 8.028 8.197 -0.169 RESID 17 (N): N 114.975 114.975 116.786 -1.811 RESID 17 (N): HA 4.630 4.630 4.561 0.069 RESID 17 (N): C 175.303 175.303 175.584 -0.281 RESID 17 (N): CA 54.880 54.880 55.227 -0.347 RESID 17 (N): CB 39.850 39.850 39.143 0.707 RESID 17 (N): H 8.136 8.136 8.120 0.016 RESID 18 (D): N 119.698 119.698 117.888 1.810 RESID 18 (D): CA 52.460 52.460 51.201 1.259 RESID 18 (D): CB 41.510 41.510 42.231 -0.721 RESID 18 (D): H 8.218 8.218 8.057 0.161 RESID 21 (P): HA 4.315 4.315 4.345 -0.030 RESID 21 (P): C 177.867 177.867 177.943 -0.076 RESID 21 (P): CA 63.820 63.820 64.123 -0.303 RESID 21 (P): CB 31.570 31.570 31.964 -0.394 RESID 22 (G): N 111.293 111.293 112.150 -0.857 RESID 22 (G): C 174.342 174.342 174.127 0.215 RESID 22 (G): CA 45.990 45.990 44.946 1.044 RESID 22 (G): H 8.506 8.506 8.621 -0.115 RESID 23 (M): N 118.966 118.966 121.579 -2.613 RESID 23 (M): HA 5.699 5.699 4.709 0.990 RESID 23 (M): C 175.386 175.386 174.834 0.552 RESID 23 (M): CA 55.270 55.270 54.873 0.397 RESID 23 (M): CB 35.890 35.890 33.228 2.662 RESID 23 (M): H 8.017 8.017 7.963 0.054 RESID 24 (T): N 112.647 112.647 123.450 -10.803 RESID 24 (T): HA 4.596 4.596 4.314 0.282 RESID 24 (T): C 173.407 173.407 174.644 -1.237 RESID 24 (T): CA 60.850 60.850 63.383 -2.533 RESID 24 (T): CB 72.360 72.360 69.514 2.846 RESID 24 (T): H 8.565 8.565 8.348 0.217 RESID 25 (L): N 126.920 126.920 123.822 3.098 RESID 25 (L): HA 4.296 4.296 4.132 0.164 RESID 25 (L): C 175.624 175.624 176.553 -0.929 RESID 25 (L): CA 56.170 56.170 55.298 0.872 RESID 25 (L): CB 42.710 42.710 42.268 0.442 RESID 25 (L): H 9.189 9.189 8.161 1.028 RESID 26 (N): N 127.108 127.108 119.259 7.849 RESID 26 (N): C 173.783 173.783 175.621 -1.838 RESID 26 (N): CA 54.100 54.100 53.493 0.607 RESID 26 (N): CB 40.370 40.370 38.309 2.061 RESID 26 (N): H 9.000 9.000 8.403 0.597 RESID 27 (E): N 108.990 108.990 123.991 -15.001 RESID 27 (E): CA 56.610 56.610 56.541 0.069 RESID 27 (E): H 7.631 7.631 8.454 -0.823 RESID 30 (V): C 177.011 177.011 176.467 0.544 RESID 30 (V): CA 55.230 55.230 62.047 -6.817 RESID 30 (V): CB 30.860 30.860 32.881 -2.021 RESID 31 (Q): N 125.960 125.960 126.599 -0.639 RESID 31 (Q): CA 58.430 58.430 57.576 0.854 RESID 31 (Q): CB 29.130 29.130 28.479 0.651 RESID 31 (Q): H 7.880 7.880 8.969 -1.089 RESID 34 (I): HA 4.660 4.660 4.852 -0.192 RESID 34 (I): C 178.642 178.642 175.419 3.223 RESID 34 (I): CA 54.970 54.970 60.735 -5.765 RESID 34 (I): CB 42.000 42.000 38.040 3.960 RESID 35 (T): N 110.980 110.980 109.106 1.874 RESID 35 (T): CA 61.070 61.070 61.637 -0.567 RESID 35 (T): CB 69.090 69.090 69.625 -0.535 RESID 35 (T): H 7.825 7.825 7.825 -0.000 RESID 36 (Q): HA 5.624 5.624 5.011 0.613 RESID 36 (Q): C 174.178 174.178 173.805 0.373 RESID 36 (Q): CA 55.090 55.090 54.661 0.429 RESID 36 (Q): CB 32.290 32.290 30.702 1.588 RESID 37 (W): N 123.942 123.942 126.956 -3.014 RESID 37 (W): HA 5.576 5.576 5.238 0.338 RESID 37 (W): C 174.959 174.959 175.029 -0.070 RESID 37 (W): CA 53.630 53.630 54.829 -1.199 RESID 37 (W): CB 32.950 32.950 32.798 0.152 RESID 37 (W): H 9.242 9.242 9.235 0.007 RESID 38 (I): N 121.559 121.559 121.500 0.059 RESID 38 (I): HA 5.279 5.279 5.372 -0.093 RESID 38 (I): CA 59.430 59.430 60.063 -0.633 RESID 38 (I): CB 39.240 39.240 41.364 -2.124 RESID 38 (I): H 8.778 8.778 8.821 -0.043 RESID 39 (V): N 128.719 128.719 127.113 1.606 RESID 39 (V): HA 4.581 4.581 4.481 0.100 RESID 39 (V): C 175.175 175.175 174.288 0.887 RESID 39 (V): CA 61.250 61.250 60.956 0.294 RESID 39 (V): CB 35.850 35.850 35.739 0.112 RESID 39 (V): H 9.533 9.533 8.856 0.677 RESID 40 (D): N 128.451 128.451 129.185 -0.734 RESID 40 (D): HA 5.218 5.218 5.351 -0.133 RESID 40 (D): C 175.157 175.157 174.872 0.285 RESID 40 (D): CA 55.310 55.310 52.960 2.350 RESID 40 (D): CB 42.500 42.500 41.196 1.304 RESID 40 (D): H 9.165 9.165 8.800 0.365 RESID 41 (M): N 120.544 120.544 126.408 -5.864 RESID 41 (M): HA 5.467 5.467 5.520 -0.053 RESID 41 (M): C 173.590 173.590 174.391 -0.801 RESID 41 (M): CA 54.610 54.610 54.506 0.104 RESID 41 (M): CB 37.490 37.490 37.110 0.380 RESID 41 (M): H 8.756 8.756 8.853 -0.097 RESID 42 (E): N 125.740 125.740 126.241 -0.501 RESID 42 (E): HA 5.010 5.010 5.424 -0.414 RESID 42 (E): C 177.323 177.323 177.040 0.283 RESID 42 (E): CA 54.480 54.480 54.124 0.356 RESID 42 (E): CB 32.260 32.260 33.729 -1.469 RESID 42 (E): H 8.706 8.706 8.711 -0.005 RESID 43 (G): N 111.314 111.314 112.859 -1.545 RESID 43 (G): C 174.121 174.121 173.587 0.534 RESID 43 (G): CA 45.390 45.390 45.066 0.324 RESID 43 (G): H 8.917 8.917 8.790 0.127 RESID 44 (A): N 128.665 128.665 125.629 3.036 RESID 44 (A): CA 51.060 51.060 50.243 0.817 RESID 44 (A): CB 18.470 18.470 18.854 -0.384 RESID 44 (A): H 8.918 8.918 8.614 0.304 RESID 45 (P): HA 4.300 4.300 4.260 0.040 RESID 45 (P): C 177.598 177.598 177.574 0.024 RESID 45 (P): CA 63.410 63.410 63.674 -0.264 RESID 45 (P): CB 31.790 31.790 31.555 0.235 RESID 46 (G): N 111.319 111.319 113.264 -1.945 RESID 46 (G): C 174.290 174.290 174.701 -0.411 RESID 46 (G): CA 45.910 45.910 45.255 0.655 RESID 46 (G): H 9.449 9.449 9.333 0.116 RESID 47 (T): N 107.981 107.981 112.225 -4.244 RESID 47 (T): HA 4.801 4.801 4.624 0.177 RESID 47 (T): C 176.158 176.158 176.097 0.061 RESID 47 (T): CA 60.380 60.380 60.021 0.359 RESID 47 (T): CB 73.420 73.420 71.274 2.146 RESID 47 (T): H 7.426 7.426 7.480 -0.054 RESID 48 (L): N 119.132 119.132 120.685 -1.553 RESID 48 (L): HA 4.057 4.057 4.087 -0.030 RESID 48 (L): C 175.907 175.907 177.215 -1.308 RESID 48 (L): CA 56.490 56.490 57.107 -0.617 RESID 48 (L): CB 41.620 41.620 41.685 -0.065 RESID 48 (L): H 8.966 8.966 8.843 0.123 RESID 49 (Y): N 113.649 113.649 115.110 -1.461 RESID 49 (Y): HA 4.825 4.825 4.850 -0.025 RESID 49 (Y): C 174.634 174.634 175.569 -0.935 RESID 49 (Y): CA 56.110 56.110 56.540 -0.430 RESID 49 (Y): CB 38.390 38.390 38.974 -0.584 RESID 49 (Y): H 7.205 7.205 7.774 -0.569 RESID 50 (E): N 122.006 122.006 122.350 -0.344 RESID 50 (E): HA 3.477 3.477 4.132 -0.655 RESID 50 (E): C 177.182 177.182 177.707 -0.525 RESID 50 (E): CA 58.100 58.100 58.130 -0.030 RESID 50 (E): CB 30.040 30.040 28.675 1.365 RESID 50 (E): H 6.934 6.934 7.611 -0.677 RESID 51 (G): N 115.165 115.165 115.548 -0.383 RESID 51 (G): C 173.997 173.997 173.882 0.115 RESID 51 (G): CA 45.500 45.500 44.792 0.708 RESID 51 (G): H 8.752 8.752 8.645 0.107 RESID 52 (E): N 120.251 120.251 121.957 -1.706 RESID 52 (E): HA 3.970 3.970 4.194 -0.224 RESID 52 (E): CA 56.440 56.440 55.927 0.513 RESID 52 (E): CB 32.700 32.700 30.355 2.345 RESID 52 (E): H 7.900 7.900 8.166 -0.266 RESID 53 (K): N 120.435 120.435 124.156 -3.721 RESID 53 (K): HA 4.686 4.686 5.047 -0.361 RESID 53 (K): C 175.285 175.285 175.890 -0.605 RESID 53 (K): CA 55.380 55.380 54.640 0.740 RESID 53 (K): CB 34.060 34.060 33.436 0.624 RESID 53 (K): H 8.046 8.046 8.179 -0.133 RESID 54 (F): N 122.724 122.724 120.688 2.036 RESID 54 (F): HA 5.520 5.520 4.691 0.829 RESID 54 (F): C 175.151 175.151 174.811 0.340 RESID 54 (F): CA 54.690 54.690 56.998 -2.308 RESID 54 (F): CB 43.600 43.600 42.439 1.161 RESID 54 (F): H 9.082 9.082 9.110 -0.028 RESID 55 (Q): N 121.971 121.971 122.858 -0.887 RESID 55 (Q): HA 5.351 5.351 4.874 0.477 RESID 55 (Q): C 173.802 173.802 174.769 -0.967 RESID 55 (Q): CA 56.200 56.200 54.945 1.255 RESID 55 (Q): CB 34.320 34.320 28.388 5.932 RESID 55 (Q): H 10.001 10.001 8.995 1.006 RESID 56 (L): N 124.898 124.898 124.990 -0.092 RESID 56 (L): HA 4.692 4.692 4.912 -0.220 RESID 56 (L): C 174.265 174.265 175.338 -1.073 RESID 56 (L): CA 53.420 53.420 53.961 -0.541 RESID 56 (L): CB 46.690 46.690 43.576 3.114 RESID 56 (L): H 9.573 9.573 9.198 0.375 RESID 57 (L): N 124.234 124.234 124.020 0.214 RESID 57 (L): HA 5.170 5.170 5.113 0.057 RESID 57 (L): C 174.551 174.551 174.062 0.489 RESID 57 (L): CA 53.670 53.670 53.147 0.523 RESID 57 (L): CB 45.520 45.520 45.763 -0.243 RESID 57 (L): H 8.890 8.890 8.759 0.131 RESID 58 (F): N 124.003 124.003 126.795 -2.792 RESID 58 (F): HA 4.750 4.750 5.264 -0.514 RESID 58 (F): C 174.407 174.407 174.881 -0.474 RESID 58 (F): CA 56.000 56.000 55.758 0.242 RESID 58 (F): CB 42.940 42.940 41.171 1.769 RESID 58 (F): H 9.134 9.134 9.300 -0.166 RESID 59 (K): N 120.089 120.089 122.574 -2.485 RESID 59 (K): HA 4.883 4.883 5.093 -0.210 RESID 59 (K): C 175.192 175.192 175.222 -0.030 RESID 59 (K): CA 54.820 54.820 54.572 0.248 RESID 59 (K): CB 35.530 35.530 35.120 0.410 RESID 59 (K): H 8.732 8.732 8.393 0.339 RESID 60 (F): N 123.988 123.988 122.468 1.520 RESID 60 (F): HA 4.304 4.304 4.437 -0.133 RESID 60 (F): C 174.636 174.636 174.783 -0.147 RESID 60 (F): CA 57.250 57.250 56.842 0.408 RESID 60 (F): CB 41.160 41.160 41.090 0.070 RESID 60 (F): H 8.649 8.649 8.377 0.272 RESID 61 (S): N 117.599 117.599 117.123 0.476 RESID 61 (S): C 174.771 174.771 174.691 0.080 RESID 61 (S): CA 57.130 57.130 57.061 0.069 RESID 61 (S): CB 66.030 66.030 64.983 1.047 RESID 61 (S): H 8.066 8.066 8.468 -0.402 RESID 62 (S): N 119.994 119.994 114.666 5.328 RESID 62 (S): CA 61.650 61.650 59.942 1.708 RESID 62 (S): H 8.265 8.265 8.726 -0.461 RESID 63 (R): HA 4.450 4.450 4.300 0.150 RESID 63 (R): C 175.086 175.086 176.473 -1.387 RESID 63 (R): CA 57.670 57.670 57.036 0.634 RESID 63 (R): CB 30.050 30.050 30.933 -0.884 RESID 64 (Y): N 120.957 120.957 123.723 -2.766 RESID 64 (Y): CA 59.680 59.680 58.049 1.631 RESID 64 (Y): CB 38.720 38.720 39.391 -0.670 RESID 64 (Y): H 7.471 7.471 7.933 -0.462 RESID 65 (P): HA 3.670 3.670 3.386 0.284 RESID 65 (P): C 174.345 174.345 176.943 -2.598 RESID 65 (P): CA 63.460 63.460 63.491 -0.031 RESID 65 (P): CB 33.370 33.370 31.945 1.425 RESID 66 (F): N 126.070 126.070 121.282 4.788 RESID 66 (F): HA 4.243 4.243 4.231 0.012 RESID 66 (F): C 175.867 175.867 175.060 0.807 RESID 66 (F): CA 61.080 61.080 61.508 -0.428 RESID 66 (F): CB 38.010 38.010 39.374 -1.364 RESID 66 (F): H 8.630 8.630 8.417 0.213 RESID 67 (D): N 118.021 118.021 117.115 0.906 RESID 67 (D): HA 3.959 3.959 4.669 -0.710 RESID 67 (D): CA 5.630 5.630 53.252 -47.622 RESID 67 (D): CB 34.840 34.840 42.630 -7.790 RESID 67 (D): H 7.126 7.126 8.324 -1.198 RESID 68 (S): N 120.730 120.730 115.750 4.980 RESID 68 (S): CA 55.750 55.750 55.685 0.065 RESID 68 (S): CB 61.900 61.900 62.455 -0.555 RESID 68 (S): H 8.091 8.091 7.970 0.121 RESID 69 (P): HA 4.356 4.356 4.288 0.068 RESID 69 (P): CA 62.080 62.080 62.151 -0.071 RESID 69 (P): CB 32.710 32.710 32.406 0.304 RESID 70 (Q): N 119.493 119.493 120.216 -0.723 RESID 70 (Q): CA 55.070 55.070 55.014 0.056 RESID 70 (Q): CB 30.490 30.490 28.799 1.691 RESID 70 (Q): H 8.049 8.049 8.119 -0.070 RESID 71 (V): HA 4.400 4.400 4.470 -0.070 RESID 71 (V): CA 59.810 59.810 60.950 -1.140 RESID 71 (V): CB 32.840 32.840 32.673 0.167 RESID 72 (M): N 120.767 120.767 122.324 -1.557 RESID 72 (M): HA 4.731 4.731 4.972 -0.241 RESID 72 (M): C 174.779 174.779 173.857 0.922 RESID 72 (M): CA 54.390 54.390 54.068 0.322 RESID 72 (M): CB 36.140 36.140 36.937 -0.797 RESID 72 (M): H 8.245 8.245 8.259 -0.014 RESID 73 (F): N 120.458 120.458 118.616 1.842 RESID 73 (F): HA 5.214 5.214 5.579 -0.365 RESID 73 (F): C 175.404 175.404 176.453 -1.049 RESID 73 (F): CA 59.580 59.580 57.411 2.169 RESID 73 (F): CB 40.620 40.620 40.446 0.174 RESID 73 (F): H 9.193 9.193 8.598 0.595 RESID 74 (T): N 113.842 113.842 115.112 -1.270 RESID 74 (T): HA 4.777 4.777 4.649 0.128 RESID 74 (T): C 173.551 173.551 173.598 -0.047 RESID 74 (T): CA 59.580 59.580 60.801 -1.221 RESID 74 (T): CB 71.300 71.300 71.086 0.214 RESID 74 (T): H 8.894 8.894 8.781 0.113 RESID 75 (G): N 109.259 109.259 112.434 -3.175 RESID 75 (G): C 173.980 173.980 173.533 0.447 RESID 75 (G): CA 44.710 44.710 44.709 0.001 RESID 75 (G): H 8.058 8.058 7.765 0.293 RESID 76 (E): N 116.661 116.661 117.668 -1.007 RESID 76 (E): HA 4.141 4.141 4.197 -0.056 RESID 76 (E): C 176.624 176.624 175.707 0.917 RESID 76 (E): CA 58.040 58.040 57.278 0.762 RESID 76 (E): CB 30.910 30.910 29.858 1.052 RESID 76 (E): H 8.356 8.356 8.471 -0.115 RESID 77 (N): N 118.469 118.469 118.218 0.251 RESID 77 (N): HA 5.110 5.110 4.783 0.327 RESID 77 (N): C 176.525 176.525 173.892 2.633 RESID 77 (N): CA 52.240 52.240 52.589 -0.349 RESID 77 (N): CB 39.710 39.710 39.384 0.326 RESID 77 (N): H 8.614 8.614 8.121 0.493 RESID 78 (I): N 117.605 117.605 125.394 -7.789 RESID 78 (I): CA 59.390 59.390 57.187 2.203 RESID 78 (I): CB 41.640 41.640 36.562 5.078 RESID 78 (I): H 7.736 7.736 8.225 -0.489 RESID 79 (P): C 176.134 176.134 176.279 -0.145 RESID 79 (P): CA 62.830 62.830 62.689 0.141 RESID 79 (P): CB 31.160 31.160 31.893 -0.733 RESID 80 (V): N 123.378 123.378 123.184 0.194 RESID 80 (V): CA 62.830 62.830 62.659 0.171 RESID 80 (V): CB 29.920 29.920 32.414 -2.494 RESID 80 (V): H 8.297 8.297 8.537 -0.240 RESID 82 (P): C 176.169 176.169 176.704 -0.535 RESID 82 (P): CA 64.710 64.710 64.586 0.124 RESID 82 (P): CB 31.670 31.670 31.733 -0.063 RESID 83 (H): N 121.199 121.199 114.191 7.008 RESID 83 (H): HA 4.841 4.841 4.845 -0.004 RESID 83 (H): C 173.457 173.457 174.053 -0.596 RESID 83 (H): CA 54.680 54.680 55.612 -0.932 RESID 83 (H): CB 31.230 31.230 30.518 0.712 RESID 83 (H): H 10.996 10.996 8.610 2.386 RESID 84 (V): N 121.050 121.050 120.409 0.641 RESID 84 (V): HA 4.777 4.777 4.794 -0.017 RESID 84 (V): C 175.155 175.155 175.000 0.155 RESID 84 (V): CA 61.100 61.100 60.865 0.235 RESID 84 (V): CB 34.110 34.110 35.004 -0.894 RESID 84 (V): H 8.058 8.058 7.632 0.426 RESID 85 (Y): N 126.195 126.195 123.896 2.299 RESID 85 (Y): HA 4.685 4.685 4.796 -0.111 RESID 85 (Y): C 179.268 179.268 177.554 1.714 RESID 85 (Y): CA 59.390 59.390 57.790 1.600 RESID 85 (Y): CB 41.270 41.270 40.076 1.194 RESID 85 (Y): H 9.136 9.136 9.296 -0.160 RESID 86 (S): N 115.546 115.546 117.248 -1.702 RESID 86 (S): HA 3.935 3.935 4.249 -0.314 RESID 86 (S): C 174.309 174.309 174.750 -0.441 RESID 86 (S): CA 61.890 61.890 60.462 1.428 RESID 86 (S): CB 62.230 62.230 63.161 -0.931 RESID 86 (S): H 10.052 10.052 8.849 1.203 RESID 87 (N): N 116.470 116.470 116.301 0.169 RESID 87 (N): C 175.624 175.624 176.234 -0.610 RESID 87 (N): CA 52.340 52.340 52.333 0.007 RESID 87 (N): CB 37.490 37.490 37.462 0.028 RESID 87 (N): H 7.331 7.331 8.041 -0.710 RESID 88 (G): N 108.412 108.412 107.546 0.866 RESID 88 (G): C 174.247 174.247 174.411 -0.164 RESID 88 (G): CA 45.910 45.910 45.102 0.808 RESID 88 (G): H 8.737 8.737 8.327 0.410 RESID 89 (H): N 119.508 119.508 124.517 -5.009 RESID 89 (H): CA 56.300 56.300 57.587 -1.287 RESID 89 (H): CB 31.860 31.860 29.631 2.229 RESID 89 (H): H 7.494 7.494 8.752 -1.258 RESID 90 (I): HA 4.414 4.414 4.113 0.301 RESID 90 (I): C 174.510 174.510 174.949 -0.439 RESID 90 (I): CA 58.320 58.320 60.792 -2.472 RESID 90 (I): CB 39.280 39.280 38.491 0.789 RESID 91 (C): N 123.587 123.587 128.215 -4.628 RESID 91 (C): CA 63.580 63.580 57.991 5.589 RESID 91 (C): CB 33.390 33.390 26.263 7.127 RESID 91 (C): H 7.304 7.304 8.573 -1.269 RESID 92 (L): HA 4.670 4.670 4.660 0.010 RESID 92 (L): C 175.822 175.822 178.301 -2.479 RESID 92 (L): CA 59.460 59.460 53.544 5.916 RESID 92 (L): CB 41.420 41.420 43.459 -2.039 RESID 93 (S): N 111.707 111.707 119.910 -8.203 RESID 93 (S): HA 4.331 4.331 4.242 0.089 RESID 93 (S): C 177.433 177.433 176.260 1.173 RESID 93 (S): CA 62.150 62.150 60.761 1.389 RESID 93 (S): H 9.037 9.037 8.814 0.223 RESID 94 (I): N 118.993 118.993 115.427 3.566 RESID 94 (I): HA 173.538 173.538 3.949 169.589 RESID 94 (I): CA 64.310 64.310 63.279 1.031 RESID 94 (I): CB 37.900 37.900 37.402 0.498 RESID 94 (I): H 7.859 7.859 8.046 -0.187 RESID 95 (L): N 113.763 113.763 119.302 -5.539 RESID 95 (L): HA 4.652 4.652 4.334 0.318 RESID 95 (L): C 178.458 178.458 177.668 0.790 RESID 95 (L): CA 55.330 55.330 56.158 -0.828 RESID 95 (L): CB 42.080 42.080 41.724 0.356 RESID 95 (L): H 7.351 7.351 7.904 -0.553 RESID 96 (T): N 109.929 109.929 113.131 -3.202 RESID 96 (T): HA 4.338 4.338 4.460 -0.122 RESID 96 (T): C 175.947 175.947 176.561 -0.614 RESID 96 (T): CA 60.960 60.960 62.798 -1.838 RESID 96 (T): CB 69.280 69.280 69.136 0.144 RESID 96 (T): H 7.794 7.794 7.864 -0.070 RESID 97 (E): N 123.314 123.314 120.939 2.375 RESID 97 (E): HA 4.317 4.317 4.157 0.160 RESID 97 (E): C 176.907 176.907 177.178 -0.271 RESID 97 (E): CA 58.680 58.680 58.817 -0.137 RESID 97 (E): CB 30.790 30.790 29.427 1.363 RESID 97 (E): H 8.913 8.913 8.615 0.298 RESID 98 (D): N 116.420 116.420 116.900 -0.480 RESID 98 (D): CA 54.190 54.190 53.847 0.343 RESID 98 (D): CB 41.500 41.500 40.949 0.551 RESID 98 (D): H 8.124 8.124 7.966 0.158 RESID 99 (W): HA 4.420 4.420 4.518 -0.098 RESID 99 (W): C 176.495 176.495 175.065 1.430 RESID 99 (W): CA 59.430 59.430 58.589 0.841 RESID 99 (W): CB 29.580 29.580 29.883 -0.303 RESID 100 (S): N 120.993 120.993 121.875 -0.882 RESID 100 (S): CA 55.370 55.370 53.977 1.393 RESID 100 (S): CB 64.860 64.860 64.255 0.605 RESID 100 (S): H 5.703 5.703 7.238 -1.535 RESID 101 (P): HA 4.193 4.193 4.258 -0.065 RESID 101 (P): C 175.227 175.227 176.240 -1.013 RESID 101 (P): CA 63.700 63.700 64.347 -0.648 RESID 101 (P): CB 31.420 31.420 31.724 -0.304 RESID 102 (A): N 118.668 118.668 117.821 0.847 RESID 102 (A): HA 4.094 4.094 4.166 -0.072 RESID 102 (A): C 178.797 178.797 178.180 0.617 RESID 102 (A): CA 52.830 52.830 52.281 0.549 RESID 102 (A): CB 19.010 19.010 19.066 -0.056 RESID 102 (A): H 7.290 7.290 7.148 0.142 RESID 103 (L): N 119.365 119.365 120.222 -0.857 RESID 103 (L): CA 54.210 54.210 54.641 -0.431 RESID 103 (L): CB 41.710 41.710 42.303 -0.593 RESID 103 (L): H 7.263 7.263 7.421 -0.158 RESID 104 (S): HA 4.381 4.381 5.117 -0.737 RESID 104 (S): C 175.278 175.278 175.418 -0.140 RESID 104 (S): CA 56.500 56.500 56.662 -0.162 RESID 104 (S): CB 66.770 66.770 66.037 0.733 RESID 105 (V): N 123.025 123.025 122.592 0.433 RESID 105 (V): HA 3.612 3.612 3.743 -0.131 RESID 105 (V): C 179.053 179.053 176.868 2.185 RESID 105 (V): CA 68.070 68.070 65.983 2.087 RESID 105 (V): CB 31.620 31.620 31.776 -0.156 RESID 105 (V): H 9.841 9.841 9.094 0.747 RESID 106 (Q): N 121.218 121.218 119.605 1.613 RESID 106 (Q): HA 3.855 3.855 3.962 -0.107 RESID 106 (Q): C 177.698 177.698 178.114 -0.416 RESID 106 (Q): CA 61.130 61.130 59.223 1.907 RESID 106 (Q): CB 28.230 28.230 28.393 -0.164 RESID 106 (Q): H 9.109 9.109 8.623 0.486 RESID 107 (S): N 115.531 115.531 116.682 -1.151 RESID 107 (S): C 177.828 177.828 176.921 0.907 RESID 107 (S): CA 62.500 62.500 62.230 0.270 RESID 107 (S): CB 62.670 62.670 62.846 -0.176 RESID 107 (S): H 8.209 8.209 8.115 0.094 RESID 108 (V): N 123.756 123.756 122.304 1.452 RESID 108 (V): HA 3.661 3.661 3.763 -0.102 RESID 108 (V): C 178.087 178.087 178.036 0.051 RESID 108 (V): CA 66.970 66.970 66.744 0.226 RESID 108 (V): CB 31.710 31.710 31.761 -0.051 RESID 108 (V): H 8.256 8.256 8.107 0.149 RESID 109 (C): N 118.175 118.175 117.729 0.446 RESID 109 (C): HA 3.935 3.935 4.211 -0.276 RESID 109 (C): C 176.918 176.918 176.801 0.117 RESID 109 (C): CA 65.890 65.890 64.317 1.573 RESID 109 (C): CB 27.800 27.800 26.811 0.989 RESID 109 (C): H 8.781 8.781 8.411 0.370 RESID 110 (L): N 118.491 118.491 122.360 -3.869 RESID 110 (L): HA 4.110 4.110 4.044 0.066 RESID 110 (L): C 180.150 180.150 177.967 2.183 RESID 110 (L): CA 58.480 58.480 58.149 0.331 RESID 110 (L): CB 41.010 41.010 41.568 -0.558 RESID 110 (L): H 8.543 8.543 8.647 -0.104 RESID 111 (S): N 117.917 117.917 116.219 1.698 RESID 111 (S): C 177.009 177.009 176.924 0.085 RESID 111 (S): CA 63.050 63.050 62.769 0.281 RESID 111 (S): CB 62.980 62.980 62.715 0.265 RESID 111 (S): H 8.181 8.181 8.015 0.166 RESID 112 (I): N 124.764 124.764 122.881 1.883 RESID 112 (I): HA 3.673 3.673 3.567 0.106 RESID 112 (I): C 177.441 177.441 177.635 -0.194 RESID 112 (I): CA 65.430 65.430 65.606 -0.176 RESID 112 (I): CB 37.950 37.950 37.729 0.221 RESID 112 (I): H 8.249 8.249 7.900 0.349 RESID 113 (I): N 121.123 121.123 121.119 0.004 RESID 113 (I): HA 3.596 3.596 3.514 0.082 RESID 113 (I): C 179.525 179.525 178.326 1.199 RESID 113 (I): CA 66.260 66.260 65.944 0.316 RESID 113 (I): CB 38.780 38.780 37.594 1.186 RESID 113 (I): H 8.415 8.415 8.169 0.246 RESID 114 (S): N 115.247 115.247 115.910 -0.663 RESID 114 (S): HA 4.300 4.300 4.220 0.080 RESID 114 (S): C 176.915 176.915 176.729 0.186 RESID 114 (S): CA 61.510 61.510 62.071 -0.561 RESID 114 (S): CB 62.990 62.990 63.095 -0.105 RESID 114 (S): H 8.241 8.241 8.405 -0.164 RESID 115 (M): N 122.921 122.921 123.604 -0.683 RESID 115 (M): C 179.552 179.552 178.437 1.115 RESID 115 (M): CA 59.030 59.030 59.440 -0.410 RESID 115 (M): CB 33.040 33.040 32.429 0.611 RESID 115 (M): H 8.216 8.216 8.191 0.025 RESID 116 (L): N 120.553 120.553 118.592 1.961 RESID 116 (L): HA 4.077 4.077 4.095 -0.018 RESID 116 (L): C 179.264 179.264 180.012 -0.748 RESID 116 (L): CA 58.770 58.770 57.487 1.283 RESID 116 (L): CB 40.630 40.630 41.813 -1.183 RESID 116 (L): H 7.981 7.981 8.378 -0.397 RESID 117 (S): N 114.100 114.100 113.279 0.821 RESID 117 (S): HA 4.342 4.342 4.482 -0.140 RESID 117 (S): C 175.042 175.042 175.602 -0.560 RESID 117 (S): CA 61.700 61.700 60.582 1.118 RESID 117 (S): CB 63.120 63.120 64.058 -0.938 RESID 117 (S): H 8.467 8.467 8.507 -0.040 RESID 118 (S): N 113.628 113.628 115.746 -2.118 RESID 118 (S): HA 4.485 4.485 4.664 -0.179 RESID 118 (S): C 174.142 174.142 174.640 -0.498 RESID 118 (S): CA 59.000 59.000 56.989 2.010 RESID 118 (S): CB 64.040 64.040 63.468 0.573 RESID 118 (S): H 8.037 8.037 8.207 -0.170 RESID 119 (C): N 122.293 122.293 123.064 -0.771 RESID 119 (C): CA 59.190 59.190 60.535 -1.345 RESID 119 (C): CB 28.270 28.270 26.701 1.569 RESID 119 (C): H 7.250 7.250 7.971 -0.721 RESID 120 (K): HA 4.540 4.540 4.625 -0.085 RESID 120 (K): C 176.345 176.345 175.174 1.171 RESID 120 (K): CA 65.050 65.050 55.305 9.745 RESID 120 (K): CB 33.550 33.550 35.284 -1.734 RESID 121 (E): N 120.936 120.936 122.699 -1.763 RESID 121 (E): HA 4.229 4.229 4.638 -0.409 RESID 121 (E): C 174.053 174.053 175.309 -1.256 RESID 121 (E): CA 56.190 56.190 56.047 0.142 RESID 121 (E): CB 32.690 32.690 30.110 2.579 RESID 121 (E): H 7.700 7.700 8.585 -0.885 RESID 122 (K): N 127.472 127.472 119.876 7.596 RESID 122 (K): HA 3.862 3.862 4.548 -0.686 RESID 122 (K): C 174.440 174.440 176.212 -1.772 RESID 122 (K): CA 58.280 58.280 56.276 2.004 RESID 122 (K): CB 32.410 32.410 33.408 -0.998 RESID 122 (K): H 8.890 8.890 8.276 0.614 RESID 123 (R): N 123.268 123.268 120.307 2.961 RESID 123 (R): HA 4.270 4.270 4.615 -0.345 RESID 123 (R): C 172.653 172.653 174.588 -1.935 RESID 123 (R): CA 54.580 54.580 55.300 -0.720 RESID 123 (R): CB 32.230 32.230 31.134 1.096 RESID 123 (R): H 6.841 6.841 8.453 -1.612 RESID 124 (R): N 116.787 116.787 120.543 -3.756 RESID 124 (R): CA 54.710 54.710 53.590 1.120 RESID 124 (R): CB 29.080 29.080 30.733 -1.653 RESID 124 (R): H 8.044 8.044 8.723 -0.679 RESID 126 (P): CA 64.800 64.800 66.071 -1.271 RESID 126 (P): CB 31.780 31.780 31.184 0.596 RESID 127 (D): N 115.165 115.165 117.706 -2.541 RESID 127 (D): HA 5.124 5.124 4.765 0.359 RESID 127 (D): C 172.871 172.871 178.693 -5.822 RESID 127 (D): CA 52.670 52.670 56.700 -4.030 RESID 127 (D): CB 39.140 39.140 40.543 -1.403 RESID 127 (D): H 8.711 8.711 8.214 0.497 RESID 128 (N): N 127.858 127.858 120.041 7.817 RESID 128 (N): CA 56.480 56.480 56.055 0.425 RESID 128 (N): CB 38.560 38.560 38.061 0.499 RESID 128 (N): H 8.502 8.502 8.551 -0.049 RESID 129 (S): C 176.346 176.346 176.256 0.090 RESID 129 (S): CA 62.330 62.330 62.162 0.168 RESID 130 (F): N 121.897 121.897 123.382 -1.485 RESID 130 (F): HA 4.120 4.120 4.148 -0.028 RESID 130 (F): C 177.740 177.740 177.191 0.549 RESID 130 (F): CA 60.960 60.960 61.318 -0.358 RESID 130 (F): CB 39.760 39.760 39.122 0.638 RESID 130 (F): H 8.022 8.022 7.931 0.091 RESID 131 (Y): N 122.173 122.173 120.771 1.402 RESID 131 (Y): HA 3.746 3.746 4.044 -0.298 RESID 131 (Y): C 178.140 178.140 178.270 -0.130 RESID 131 (Y): CA 62.290 62.290 61.544 0.746 RESID 131 (Y): CB 39.540 39.540 38.536 1.004 RESID 131 (Y): H 8.871 8.871 8.555 0.316 RESID 132 (V): N 116.993 116.993 119.667 -2.674 RESID 132 (V): C 178.082 178.082 178.444 -0.362 RESID 132 (V): CA 66.330 66.330 66.023 0.307 RESID 132 (V): CB 31.450 31.450 31.603 -0.153 RESID 132 (V): H 8.551 8.551 8.308 0.243 RESID 133 (R): N 118.860 118.860 117.819 1.041 RESID 133 (R): CA 58.980 58.980 58.283 0.697 RESID 133 (R): CB 30.250 30.250 30.216 0.034 RESID 133 (R): H 7.545 7.545 8.041 -0.496 RESID 134 (T): CA 62.280 62.280 61.281 0.999 RESID 134 (T): CB 69.790 69.790 69.513 0.277 RESID 135 (C): N 125.959 125.959 124.018 1.941 RESID 135 (C): CA 59.760 59.760 58.927 0.833 RESID 135 (C): CB 39.010 39.010 25.112 13.898 RESID 135 (C): H 7.881 7.881 7.748 0.133 RESID 136 (N): HA 4.010 4.010 4.577 -0.567 RESID 136 (N): C 177.768 177.768 175.951 1.817 RESID 136 (N): CA 54.160 54.160 54.595 -0.435 RESID 136 (N): CB 38.470 38.470 38.176 0.294 RESID 137 (K): N 119.224 119.224 117.076 2.148 RESID 137 (K): HA 4.196 4.196 4.421 -0.225 RESID 137 (K): C 176.185 176.185 175.931 0.254 RESID 137 (K): CA 56.980 56.980 56.029 0.951 RESID 137 (K): CB 32.870 32.870 32.411 0.459 RESID 137 (K): H 7.678 7.678 7.955 -0.277 RESID 138 (N): N 117.174 117.174 120.193 -3.019 RESID 138 (N): CA 51.530 51.530 50.376 1.154 RESID 138 (N): CB 38.940 38.940 39.012 -0.072 RESID 138 (N): H 7.969 7.969 7.560 0.409 RESID 139 (P): HA 4.398 4.398 4.688 -0.290 RESID 139 (P): C 177.335 177.335 177.029 0.306 RESID 139 (P): CA 63.850 63.850 62.518 1.332 RESID 139 (P): CB 32.110 32.110 33.062 -0.952 RESID 140 (K): N 118.218 118.218 120.492 -2.274 RESID 140 (K): HA 32.650 32.650 4.159 28.491 RESID 140 (K): C 176.564 176.564 177.802 -1.238 RESID 140 (K): CA 56.990 56.990 58.100 -1.110 RESID 140 (K): H 8.108 8.108 8.522 -0.414 RESID 141 (K): N 119.276 119.276 121.205 -1.929 RESID 141 (K): C 177.924 177.924 175.426 2.498 RESID 141 (K): CA 56.100 56.100 55.579 0.521 RESID 141 (K): CB 29.780 29.780 31.692 -1.912 RESID 141 (K): H 8.135 8.135 7.898 0.237 RESID 142 (T): N 115.380 115.380 120.278 -4.898 RESID 142 (T): CA 61.850 61.850 62.698 -0.848 RESID 142 (T): CB 69.660 69.660 69.203 0.457 RESID 142 (T): H 8.030 8.030 8.131 -0.101 RESID 143 (K): C 178.955 178.955 175.455 3.500 RESID 144 (W): N 120.470 120.470 121.558 -1.088 RESID 144 (W): C 176.557 176.557 175.229 1.328 RESID 144 (W): CA 57.870 57.870 57.323 0.547 RESID 144 (W): CB 33.000 33.000 29.699 3.301 RESID 144 (W): H 8.094 8.094 7.567 0.527 RESID 145 (W): N 120.330 120.330 126.485 -6.155 RESID 145 (W): CA 57.120 57.120 55.623 1.497 RESID 145 (W): CB 32.850 32.850 31.908 0.942 RESID 145 (W): H 8.488 8.488 7.853 0.635 RESID 146 (Y): C 174.706 174.706 173.792 0.914 RESID 146 (Y): CA 57.430 57.430 55.955 1.475 RESID 146 (Y): CB 38.740 38.740 38.102 0.638 RESID 147 (H): N 121.604 121.604 118.848 2.756 RESID 147 (H): HA 4.186 4.186 4.513 -0.327 RESID 147 (H): C 176.874 176.874 174.916 1.958 RESID 147 (H): CA 56.240 56.240 55.049 1.191 RESID 147 (H): CB 31.200 31.200 31.149 0.051 RESID 147 (H): H 7.886 7.886 7.561 0.325 RESID 148 (D): N 122.629 122.629 122.149 0.480 RESID 148 (D): HA 4.544 4.544 4.527 0.017 RESID 148 (D): C 175.661 175.661 176.361 -0.700 RESID 148 (D): CA 54.180 54.180 53.858 0.322 RESID 148 (D): CB 41.680 41.680 41.465 0.215 RESID 148 (D): H 8.109 8.109 8.300 -0.191 RESID 149 (D): N 121.321 121.321 121.570 -0.249 RESID 149 (D): HA 4.654 4.654 4.603 0.051 RESID 149 (D): C 176.551 176.551 175.994 0.557 RESID 149 (D): CA 54.610 54.610 53.758 0.852 RESID 149 (D): CB 41.360 41.360 40.764 0.596 RESID 149 (D): H 8.395 8.395 8.415 -0.020 RESID 150 (T): N 113.450 113.450 116.544 -3.094 RESID 150 (T): HA 4.296 4.296 4.415 -0.119 RESID 150 (T): C 173.994 173.994 175.256 -1.262 RESID 150 (T): CA 62.310 62.310 61.246 1.063 RESID 150 (T): CB 69.870 69.870 68.389 1.481 RESID 150 (T): H 8.259 8.259 8.266 -0.007 N HA C CA CB H RESID 7 (R): -0.695 0.122 -0.391 -0.368 -1.567 0.648 RESID 8 (L): 0.384 0.022 -0.155 0.246 0.384 0.418 RESID 9 (Q): -1.116 0.049 -0.041 -0.064 -0.152 -0.358 RESID 10 (K): -0.569 0.100 0.907 -0.077 0.199 -0.582 RESID 11 (E): 0.056 0.150 -0.060 1.442 0.987 0.235 RESID 12 (L): 2.928 ----- -0.395 0.287 -0.479 0.658 RESID 13 (L): -0.440 -0.192 -0.131 0.336 0.392 -0.426 RESID 14 (A): -1.823 0.181 -3.284 0.035 -0.192 -0.686 RESID 15 (L): -0.698 ----- ----- 0.153 0.451 -0.325 RESID 16 (Q): -1.463 0.103 -0.155 -0.229 0.966 -0.169 RESID 17 (N): -1.811 0.069 -0.281 -0.347 0.707 0.016 RESID 18 (D): 1.810 ----- ----- 1.259 -0.721 0.161 RESID 21 (P): ----- -0.030 -0.076 -0.303 -0.394 ----- RESID 22 (G): -0.857 ----- 0.215 1.044 ----- -0.115 RESID 23 (M): -2.613 0.990 0.552 0.397 2.662 0.054 RESID 24 (T): -10.803 0.282 -1.237 -2.533 2.846 0.217 RESID 25 (L): 3.098 0.164 -0.929 0.872 0.442 1.028 RESID 26 (N): 7.849 ----- -1.838 0.607 2.061 0.597 RESID 27 (E): -15.001 ----- ----- 0.069 ----- -0.823 RESID 30 (V): ----- ----- 0.544 -6.817 -2.021 ----- RESID 31 (Q): -0.639 ----- ----- 0.854 0.651 -1.089 RESID 34 (I): ----- -0.192 3.223 -5.765 3.960 ----- RESID 35 (T): 1.874 ----- ----- -0.567 -0.535 -0.000 RESID 36 (Q): ----- 0.613 0.373 0.429 1.588 ----- RESID 37 (W): -3.014 0.338 -0.070 -1.199 0.152 0.007 RESID 38 (I): 0.059 -0.093 ----- -0.633 -2.124 -0.043 RESID 39 (V): 1.606 0.100 0.887 0.294 0.112 0.677 RESID 40 (D): -0.734 -0.133 0.285 2.350 1.304 0.365 RESID 41 (M): -5.864 -0.053 -0.801 0.104 0.380 -0.097 RESID 42 (E): -0.501 -0.414 0.283 0.356 -1.469 -0.005 RESID 43 (G): -1.545 ----- 0.534 0.324 ----- 0.127 RESID 44 (A): 3.036 ----- ----- 0.817 -0.384 0.304 RESID 45 (P): ----- 0.040 0.024 -0.264 0.235 ----- RESID 46 (G): -1.945 ----- -0.411 0.655 ----- 0.116 RESID 47 (T): -4.244 0.177 0.061 0.359 2.146 -0.054 RESID 48 (L): -1.553 -0.030 -1.308 -0.617 -0.065 0.123 RESID 49 (Y): -1.461 -0.025 -0.935 -0.430 -0.584 -0.569 RESID 50 (E): -0.344 -0.655 -0.525 -0.030 1.365 -0.677 RESID 51 (G): -0.383 ----- 0.115 0.708 ----- 0.107 RESID 52 (E): -1.706 -0.224 ----- 0.513 2.345 -0.266 RESID 53 (K): -3.721 -0.361 -0.605 0.740 0.624 -0.133 RESID 54 (F): 2.036 0.829 0.340 -2.308 1.161 -0.028 RESID 55 (Q): -0.887 0.477 -0.967 1.255 5.932 1.006 RESID 56 (L): -0.092 -0.220 -1.073 -0.541 3.114 0.375 RESID 57 (L): 0.214 0.057 0.489 0.523 -0.243 0.131 RESID 58 (F): -2.792 -0.514 -0.474 0.242 1.769 -0.166 RESID 59 (K): -2.485 -0.210 -0.030 0.248 0.410 0.339 RESID 60 (F): 1.520 -0.133 -0.147 0.408 0.070 0.272 RESID 61 (S): 0.476 ----- 0.080 0.069 1.047 -0.402 RESID 62 (S): 5.328 ----- ----- 1.708 ----- -0.461 RESID 63 (R): ----- 0.150 -1.387 0.634 -0.884 ----- RESID 64 (Y): -2.766 ----- ----- 1.631 -0.670 -0.462 RESID 65 (P): ----- 0.284 -2.598 -0.031 1.425 ----- RESID 66 (F): 4.788 0.012 0.807 -0.428 -1.364 0.213 RESID 67 (D): 0.906 -0.710 ----- -47.622 -7.790 -1.198 RESID 68 (S): 4.980 ----- ----- 0.065 -0.555 0.121 RESID 69 (P): ----- 0.068 ----- -0.071 0.304 ----- RESID 70 (Q): -0.723 ----- ----- 0.056 1.691 -0.070 RESID 71 (V): ----- -0.070 ----- -1.140 0.167 ----- RESID 72 (M): -1.557 -0.241 0.922 0.322 -0.797 -0.014 RESID 73 (F): 1.842 -0.365 -1.049 2.169 0.174 0.595 RESID 74 (T): -1.270 0.128 -0.047 -1.221 0.214 0.113 RESID 75 (G): -3.175 ----- 0.447 0.001 ----- 0.293 RESID 76 (E): -1.007 -0.056 0.917 0.762 1.052 -0.115 RESID 77 (N): 0.251 0.327 2.633 -0.349 0.326 0.493 RESID 78 (I): -7.789 ----- ----- 2.203 5.078 -0.489 RESID 79 (P): ----- ----- -0.145 0.141 -0.733 ----- RESID 80 (V): 0.194 ----- ----- 0.171 -2.494 -0.240 RESID 82 (P): ----- ----- -0.535 0.124 -0.063 ----- RESID 83 (H): 7.008 -0.004 -0.596 -0.932 0.712 2.386 RESID 84 (V): 0.641 -0.017 0.155 0.235 -0.894 0.426 RESID 85 (Y): 2.299 -0.111 1.714 1.600 1.194 -0.160 RESID 86 (S): -1.702 -0.314 -0.441 1.428 -0.931 1.203 RESID 87 (N): 0.169 ----- -0.610 0.007 0.028 -0.710 RESID 88 (G): 0.866 ----- -0.164 0.808 ----- 0.410 RESID 89 (H): -5.009 ----- ----- -1.287 2.229 -1.258 RESID 90 (I): ----- 0.301 -0.439 -2.472 0.789 ----- RESID 91 (C): -4.628 ----- ----- 5.589 7.127 -1.269 RESID 92 (L): ----- 0.010 -2.479 5.916 -2.039 ----- RESID 93 (S): -8.203 0.089 1.173 1.389 ----- 0.223 RESID 94 (I): 3.566 169.589 ----- 1.031 0.498 -0.187 RESID 95 (L): -5.539 0.318 0.790 -0.828 0.356 -0.553 RESID 96 (T): -3.202 -0.122 -0.614 -1.838 0.144 -0.070 RESID 97 (E): 2.375 0.160 -0.271 -0.137 1.363 0.298 RESID 98 (D): -0.480 ----- ----- 0.343 0.551 0.158 RESID 99 (W): ----- -0.098 1.430 0.841 -0.303 ----- RESID 100 (S): -0.882 ----- ----- 1.393 0.605 -1.535 RESID 101 (P): ----- -0.065 -1.013 -0.648 -0.304 ----- RESID 102 (A): 0.847 -0.072 0.617 0.549 -0.056 0.142 RESID 103 (L): -0.857 ----- ----- -0.431 -0.593 -0.158 RESID 104 (S): ----- -0.737 -0.140 -0.162 0.733 ----- RESID 105 (V): 0.433 -0.131 2.185 2.087 -0.156 0.747 RESID 106 (Q): 1.613 -0.107 -0.416 1.907 -0.164 0.486 RESID 107 (S): -1.151 ----- 0.907 0.270 -0.176 0.094 RESID 108 (V): 1.452 -0.102 0.051 0.226 -0.051 0.149 RESID 109 (C): 0.446 -0.276 0.117 1.573 0.989 0.370 RESID 110 (L): -3.869 0.066 2.183 0.331 -0.558 -0.104 RESID 111 (S): 1.698 ----- 0.085 0.281 0.265 0.166 RESID 112 (I): 1.883 0.106 -0.194 -0.176 0.221 0.349 RESID 113 (I): 0.004 0.082 1.199 0.316 1.186 0.246 RESID 114 (S): -0.663 0.080 0.186 -0.561 -0.105 -0.164 RESID 115 (M): -0.683 ----- 1.115 -0.410 0.611 0.025 RESID 116 (L): 1.961 -0.018 -0.748 1.283 -1.183 -0.397 RESID 117 (S): 0.821 -0.140 -0.560 1.118 -0.938 -0.040 RESID 118 (S): -2.118 -0.179 -0.498 2.010 0.573 -0.170 RESID 119 (C): -0.771 ----- ----- -1.345 1.569 -0.721 RESID 120 (K): ----- -0.085 1.171 9.745 -1.734 ----- RESID 121 (E): -1.763 -0.409 -1.256 0.142 2.579 -0.885 RESID 122 (K): 7.596 -0.686 -1.772 2.004 -0.998 0.614 RESID 123 (R): 2.961 -0.345 -1.935 -0.720 1.096 -1.612 RESID 124 (R): -3.756 ----- ----- 1.120 -1.653 -0.679 RESID 126 (P): ----- ----- ----- -1.271 0.596 ----- RESID 127 (D): -2.541 0.359 -5.822 -4.030 -1.403 0.497 RESID 128 (N): 7.817 ----- ----- 0.425 0.499 -0.049 RESID 129 (S): ----- ----- 0.090 0.168 ----- ----- RESID 130 (F): -1.485 -0.028 0.549 -0.358 0.638 0.091 RESID 131 (Y): 1.402 -0.298 -0.130 0.746 1.004 0.316 RESID 132 (V): -2.674 ----- -0.362 0.307 -0.153 0.243 RESID 133 (R): 1.041 ----- ----- 0.697 0.034 -0.496 RESID 134 (T): ----- ----- ----- 0.999 0.277 ----- RESID 135 (C): 1.941 ----- ----- 0.833 13.898 0.133 RESID 136 (N): ----- -0.567 1.817 -0.435 0.294 ----- RESID 137 (K): 2.148 -0.225 0.254 0.951 0.459 -0.277 RESID 138 (N): -3.019 ----- ----- 1.154 -0.072 0.409 RESID 139 (P): ----- -0.290 0.306 1.332 -0.952 ----- RESID 140 (K): -2.274 28.491 -1.238 -1.110 ----- -0.414 RESID 141 (K): -1.929 ----- 2.498 0.521 -1.912 0.237 RESID 142 (T): -4.898 ----- ----- -0.848 0.457 -0.101 RESID 143 (K): ----- ----- 3.500 ----- ----- ----- RESID 144 (W): -1.088 ----- 1.328 0.547 3.301 0.527 RESID 145 (W): -6.155 ----- ----- 1.497 0.942 0.635 RESID 146 (Y): ----- ----- 0.914 1.475 0.638 ----- RESID 147 (H): 2.756 -0.327 1.958 1.191 0.051 0.325 RESID 148 (D): 0.480 0.017 -0.700 0.322 0.215 -0.191 RESID 149 (D): -0.249 0.051 0.557 0.852 0.596 -0.020 RESID 150 (T): -3.094 -0.119 -1.262 1.063 1.481 -0.007 DATA CS_STAT_INFO N RMS: 3.379 ppm Count: 112 Average Difference: 0.565 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 17.739 ppm Count: 94 Average Difference: -2.075 +/- 17.712 ppm DATA CS_STAT_INFO C RMS: 1.270 ppm Count: 104 Average Difference: 0.041 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 4.413 ppm Count: 136 Average Difference: 0.048 +/- 4.429 ppm DATA CS_STAT_INFO CB RMS: 2.065 ppm Count: 125 Average Difference: -0.466 +/- 2.020 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 112 Average Difference: 0.005 +/- 0.554 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.045 0.249 RESID 6 (K): C 176.970 176.970 179.033 -2.063 RESID 6 (K): CA 58.370 58.370 59.964 -1.594 RESID 6 (K): CB 32.480 32.480 32.348 0.132 RESID 7 (R): N 119.704 119.704 119.919 -0.215 RESID 7 (R): HA 4.198 4.198 4.117 0.081 RESID 7 (R): C 178.270 178.270 178.306 -0.036 RESID 7 (R): CA 59.030 59.030 58.406 0.624 RESID 7 (R): CB 28.560 28.560 29.570 -1.010 RESID 7 (R): H 8.599 8.599 8.003 0.596 RESID 8 (L): N 119.704 119.704 120.952 -1.248 RESID 8 (L): HA 4.090 4.090 3.510 0.580 RESID 8 (L): C 178.980 178.980 178.527 0.453 RESID 8 (L): CA 58.290 58.290 58.151 0.139 RESID 8 (L): CB 42.060 42.060 41.268 0.792 RESID 8 (L): H 8.599 8.599 8.401 0.198 RESID 9 (Q): N 117.512 117.512 118.172 -0.660 RESID 9 (Q): HA 4.037 4.037 4.046 -0.009 RESID 9 (Q): C 178.610 178.610 178.305 0.305 RESID 9 (Q): CA 59.310 59.310 58.668 0.642 RESID 9 (Q): CB 28.480 28.480 28.424 0.056 RESID 9 (Q): H 8.066 8.066 8.435 -0.369 RESID 10 (K): N 119.556 119.556 119.925 -0.369 RESID 10 (K): HA 4.080 4.080 3.979 0.101 RESID 10 (K): C 180.040 180.040 179.345 0.695 RESID 10 (K): CA 59.680 59.680 59.931 -0.251 RESID 10 (K): CB 32.460 32.460 32.254 0.206 RESID 10 (K): H 7.678 7.678 8.175 -0.497 RESID 11 (E): N 120.347 120.347 119.547 0.800 RESID 11 (E): HA 4.176 4.176 4.198 -0.022 RESID 11 (E): C 178.770 178.770 179.083 -0.313 RESID 11 (E): CA 61.040 61.040 58.975 2.065 RESID 11 (E): CB 30.660 30.660 29.520 1.140 RESID 11 (E): H 8.533 8.533 8.297 0.236 RESID 12 (L): N 123.285 123.285 122.208 1.077 RESID 12 (L): C 178.570 178.570 178.671 -0.101 RESID 12 (L): CA 58.120 58.120 57.966 0.154 RESID 12 (L): CB 41.080 41.080 41.786 -0.706 RESID 12 (L): H 8.685 8.685 8.154 0.531 RESID 13 (L): N 118.881 118.881 118.563 0.318 RESID 13 (L): HA 3.997 3.997 4.168 -0.171 RESID 13 (L): C 179.260 179.260 179.099 0.161 RESID 13 (L): CA 57.900 57.900 57.839 0.062 RESID 13 (L): CB 41.890 41.890 41.356 0.534 RESID 13 (L): H 7.588 7.588 8.384 -0.796 RESID 14 (A): N 120.667 120.667 122.410 -1.743 RESID 14 (A): HA 4.190 4.190 4.019 0.171 RESID 14 (A): C 176.270 176.270 179.761 -3.491 RESID 14 (A): CA 55.190 55.190 55.180 0.010 RESID 14 (A): CB 18.030 18.030 18.195 -0.164 RESID 14 (A): H 7.617 7.617 8.052 -0.435 RESID 15 (L): N 119.965 119.965 118.774 1.191 RESID 15 (L): CA 57.450 57.450 57.372 0.078 RESID 15 (L): CB 42.260 42.260 41.590 0.670 RESID 15 (L): H 7.726 7.726 8.116 -0.390 RESID 16 (Q): N 115.381 115.381 118.063 -2.682 RESID 16 (Q): HA 3.978 3.978 3.976 0.002 RESID 16 (Q): C 177.950 177.950 178.193 -0.243 RESID 16 (Q): CA 58.460 58.460 58.458 0.002 RESID 16 (Q): CB 29.790 29.790 28.574 1.216 RESID 16 (Q): H 8.028 8.028 8.066 -0.038 RESID 17 (N): N 114.975 114.975 116.521 -1.546 RESID 17 (N): HA 4.630 4.630 4.644 -0.014 RESID 17 (N): C 175.303 175.303 175.023 0.280 RESID 17 (N): CA 54.880 54.880 54.873 0.007 RESID 17 (N): CB 39.850 39.850 39.144 0.706 RESID 17 (N): H 8.136 8.136 7.947 0.189 RESID 18 (D): N 119.698 119.698 118.701 0.997 RESID 18 (D): CA 52.460 52.460 51.493 0.967 RESID 18 (D): CB 41.510 41.510 41.993 -0.484 RESID 18 (D): H 8.218 8.218 7.862 0.356 RESID 21 (P): HA 4.315 4.315 4.288 0.027 RESID 21 (P): C 177.867 177.867 177.639 0.228 RESID 21 (P): CA 63.820 63.820 64.234 -0.414 RESID 21 (P): CB 31.570 31.570 31.762 -0.192 RESID 22 (G): N 111.293 111.293 111.354 -0.061 RESID 22 (G): C 174.342 174.342 174.208 0.134 RESID 22 (G): CA 45.990 45.990 45.308 0.682 RESID 22 (G): H 8.506 8.506 8.556 -0.050 RESID 23 (M): N 118.966 118.966 120.032 -1.066 RESID 23 (M): HA 5.699 5.699 5.584 0.115 RESID 23 (M): C 175.386 175.386 176.023 -0.637 RESID 23 (M): CA 55.270 55.270 53.236 2.034 RESID 23 (M): CB 35.890 35.890 34.193 1.698 RESID 23 (M): H 8.017 8.017 7.892 0.125 RESID 24 (T): N 112.647 112.647 120.716 -8.069 RESID 24 (T): HA 4.596 4.596 4.641 -0.045 RESID 24 (T): C 173.407 173.407 172.784 0.623 RESID 24 (T): CA 60.850 60.850 61.998 -1.148 RESID 24 (T): CB 72.360 72.360 70.550 1.810 RESID 24 (T): H 8.565 8.565 8.905 -0.340 RESID 25 (L): N 126.920 126.920 127.225 -0.305 RESID 25 (L): HA 4.296 4.296 5.144 -0.848 RESID 25 (L): C 175.624 175.624 175.948 -0.324 RESID 25 (L): CA 56.170 56.170 53.850 2.320 RESID 25 (L): CB 42.710 42.710 44.629 -1.919 RESID 25 (L): H 9.189 9.189 8.500 0.689 RESID 26 (N): N 127.108 127.108 121.422 5.686 RESID 26 (N): C 173.783 173.783 173.872 -0.089 RESID 26 (N): CA 54.100 54.100 52.164 1.936 RESID 26 (N): CB 40.370 40.370 40.914 -0.544 RESID 26 (N): H 9.000 9.000 8.907 0.093 RESID 27 (E): N 108.990 108.990 126.234 -17.244 RESID 27 (E): CA 56.610 56.610 57.436 -0.826 RESID 27 (E): H 7.631 7.631 8.437 -0.806 RESID 30 (V): C 177.011 177.011 177.041 -0.030 RESID 30 (V): CA 55.230 55.230 59.950 -4.720 RESID 30 (V): CB 30.860 30.860 34.622 -3.762 RESID 31 (Q): N 125.960 125.960 121.306 4.654 RESID 31 (Q): CA 58.430 58.430 57.924 0.506 RESID 31 (Q): CB 29.130 29.130 28.569 0.561 RESID 31 (Q): H 7.880 7.880 8.804 -0.924 RESID 34 (I): HA 4.660 4.660 4.258 0.402 RESID 34 (I): C 178.642 178.642 177.552 1.090 RESID 34 (I): CA 54.970 54.970 60.831 -5.861 RESID 34 (I): CB 42.000 42.000 39.291 2.709 RESID 35 (T): N 110.980 110.980 121.533 -10.553 RESID 35 (T): CA 61.070 61.070 62.369 -1.299 RESID 35 (T): CB 69.090 69.090 67.448 1.642 RESID 35 (T): H 7.825 7.825 8.895 -1.070 RESID 36 (Q): HA 5.624 5.624 4.561 1.063 RESID 36 (Q): C 174.178 174.178 174.923 -0.745 RESID 36 (Q): CA 55.090 55.090 55.079 0.011 RESID 36 (Q): CB 32.290 32.290 31.662 0.628 RESID 37 (W): N 123.942 123.942 122.938 1.004 RESID 37 (W): HA 5.576 5.576 4.995 0.581 RESID 37 (W): C 174.959 174.959 175.917 -0.958 RESID 37 (W): CA 53.630 53.630 54.419 -0.789 RESID 37 (W): CB 32.950 32.950 31.683 1.267 RESID 37 (W): H 9.242 9.242 8.997 0.245 RESID 38 (I): N 121.559 121.559 123.664 -2.105 RESID 38 (I): HA 5.279 5.279 4.301 0.978 RESID 38 (I): CA 59.430 59.430 61.727 -2.297 RESID 38 (I): CB 39.240 39.240 38.094 1.146 RESID 38 (I): H 8.778 8.778 8.981 -0.203 RESID 39 (V): N 128.719 128.719 128.815 -0.096 RESID 39 (V): HA 4.581 4.581 5.000 -0.419 RESID 39 (V): C 175.175 175.175 174.768 0.407 RESID 39 (V): CA 61.250 61.250 60.339 0.911 RESID 39 (V): CB 35.850 35.850 35.057 0.793 RESID 39 (V): H 9.533 9.533 8.927 0.606 RESID 40 (D): N 128.451 128.451 127.737 0.714 RESID 40 (D): HA 5.218 5.218 5.471 -0.253 RESID 40 (D): C 175.157 175.157 174.890 0.267 RESID 40 (D): CA 55.310 55.310 53.421 1.889 RESID 40 (D): CB 42.500 42.500 43.017 -0.518 RESID 40 (D): H 9.165 9.165 9.059 0.106 RESID 41 (M): N 120.544 120.544 124.962 -4.418 RESID 41 (M): HA 5.467 5.467 5.042 0.425 RESID 41 (M): C 173.590 173.590 174.524 -0.934 RESID 41 (M): CA 54.610 54.610 54.397 0.213 RESID 41 (M): CB 37.490 37.490 36.030 1.460 RESID 41 (M): H 8.756 8.756 8.969 -0.213 RESID 42 (E): N 125.740 125.740 128.824 -3.084 RESID 42 (E): HA 5.010 5.010 4.985 0.025 RESID 42 (E): C 177.323 177.323 176.900 0.423 RESID 42 (E): CA 54.480 54.480 55.010 -0.530 RESID 42 (E): CB 32.260 32.260 32.399 -0.139 RESID 42 (E): H 8.706 8.706 8.699 0.007 RESID 43 (G): N 111.314 111.314 113.071 -1.757 RESID 43 (G): C 174.121 174.121 173.328 0.793 RESID 43 (G): CA 45.390 45.390 44.683 0.707 RESID 43 (G): H 8.917 8.917 8.614 0.303 RESID 44 (A): N 128.665 128.665 124.827 3.838 RESID 44 (A): CA 51.060 51.060 50.207 0.853 RESID 44 (A): CB 18.470 18.470 18.589 -0.119 RESID 44 (A): H 8.918 8.918 8.589 0.329 RESID 45 (P): HA 4.300 4.300 4.108 0.192 RESID 45 (P): C 177.598 177.598 177.373 0.225 RESID 45 (P): CA 63.410 63.410 64.732 -1.322 RESID 45 (P): CB 31.790 31.790 31.066 0.725 RESID 46 (G): N 111.319 111.319 113.537 -2.218 RESID 46 (G): C 174.290 174.290 174.476 -0.186 RESID 46 (G): CA 45.910 45.910 45.177 0.733 RESID 46 (G): H 9.449 9.449 9.422 0.027 RESID 47 (T): N 107.981 107.981 112.189 -4.208 RESID 47 (T): HA 4.801 4.801 4.551 0.250 RESID 47 (T): C 176.158 176.158 176.302 -0.144 RESID 47 (T): CA 60.380 60.380 59.975 0.405 RESID 47 (T): CB 73.420 73.420 71.564 1.855 RESID 47 (T): H 7.426 7.426 7.557 -0.131 RESID 48 (L): N 119.132 119.132 120.363 -1.231 RESID 48 (L): HA 4.057 4.057 4.037 0.020 RESID 48 (L): C 175.907 175.907 177.053 -1.146 RESID 48 (L): CA 56.490 56.490 56.889 -0.399 RESID 48 (L): CB 41.620 41.620 41.503 0.117 RESID 48 (L): H 8.966 8.966 8.793 0.173 RESID 49 (Y): N 113.649 113.649 115.097 -1.448 RESID 49 (Y): HA 4.825 4.825 4.896 -0.071 RESID 49 (Y): C 174.634 174.634 174.846 -0.212 RESID 49 (Y): CA 56.110 56.110 55.407 0.703 RESID 49 (Y): CB 38.390 38.390 38.077 0.313 RESID 49 (Y): H 7.205 7.205 7.636 -0.431 RESID 50 (E): N 122.006 122.006 122.551 -0.545 RESID 50 (E): HA 3.477 3.477 4.126 -0.649 RESID 50 (E): C 177.182 177.182 177.681 -0.499 RESID 50 (E): CA 58.100 58.100 58.100 -0.000 RESID 50 (E): CB 30.040 30.040 28.637 1.403 RESID 50 (E): H 6.934 6.934 7.691 -0.757 RESID 51 (G): N 115.165 115.165 115.871 -0.706 RESID 51 (G): C 173.997 173.997 174.308 -0.311 RESID 51 (G): CA 45.500 45.500 44.967 0.533 RESID 51 (G): H 8.752 8.752 8.744 0.008 RESID 52 (E): N 120.251 120.251 122.926 -2.675 RESID 52 (E): HA 3.970 3.970 4.289 -0.319 RESID 52 (E): CA 56.440 56.440 55.487 0.953 RESID 52 (E): CB 32.700 32.700 30.333 2.367 RESID 52 (E): H 7.900 7.900 8.391 -0.491 RESID 53 (K): N 120.435 120.435 123.893 -3.458 RESID 53 (K): HA 4.686 4.686 4.688 -0.002 RESID 53 (K): C 175.285 175.285 175.370 -0.085 RESID 53 (K): CA 55.380 55.380 54.807 0.573 RESID 53 (K): CB 34.060 34.060 34.144 -0.084 RESID 53 (K): H 8.046 8.046 8.251 -0.205 RESID 54 (F): N 122.724 122.724 121.513 1.211 RESID 54 (F): HA 5.520 5.520 4.777 0.743 RESID 54 (F): C 175.151 175.151 174.870 0.281 RESID 54 (F): CA 54.690 54.690 56.945 -2.255 RESID 54 (F): CB 43.600 43.600 42.079 1.521 RESID 54 (F): H 9.082 9.082 8.600 0.482 RESID 55 (Q): N 121.971 121.971 123.006 -1.035 RESID 55 (Q): HA 5.351 5.351 4.956 0.395 RESID 55 (Q): C 173.802 173.802 174.633 -0.831 RESID 55 (Q): CA 56.200 56.200 55.193 1.007 RESID 55 (Q): CB 34.320 34.320 30.215 4.105 RESID 55 (Q): H 10.001 10.001 8.773 1.228 RESID 56 (L): N 124.898 124.898 128.795 -3.897 RESID 56 (L): HA 4.692 4.692 4.662 0.030 RESID 56 (L): C 174.265 174.265 173.916 0.349 RESID 56 (L): CA 53.420 53.420 53.895 -0.475 RESID 56 (L): CB 46.690 46.690 45.681 1.009 RESID 56 (L): H 9.573 9.573 9.264 0.309 RESID 57 (L): N 124.234 124.234 128.362 -4.128 RESID 57 (L): HA 5.170 5.170 5.007 0.163 RESID 57 (L): C 174.551 174.551 174.435 0.116 RESID 57 (L): CA 53.670 53.670 53.857 -0.187 RESID 57 (L): CB 45.520 45.520 43.448 2.072 RESID 57 (L): H 8.890 8.890 8.874 0.016 RESID 58 (F): N 124.003 124.003 129.851 -5.848 RESID 58 (F): HA 4.750 4.750 4.726 0.024 RESID 58 (F): C 174.407 174.407 173.237 1.170 RESID 58 (F): CA 56.000 56.000 55.832 0.168 RESID 58 (F): CB 42.940 42.940 40.916 2.023 RESID 58 (F): H 9.134 9.134 8.837 0.297 RESID 59 (K): N 120.089 120.089 127.363 -7.274 RESID 59 (K): HA 4.883 4.883 5.120 -0.237 RESID 59 (K): C 175.192 175.192 174.478 0.714 RESID 59 (K): CA 54.820 54.820 53.981 0.839 RESID 59 (K): CB 35.530 35.530 35.806 -0.276 RESID 59 (K): H 8.732 8.732 8.464 0.268 RESID 60 (F): N 123.988 123.988 122.980 1.008 RESID 60 (F): HA 4.304 4.304 4.472 -0.168 RESID 60 (F): C 174.636 174.636 175.449 -0.813 RESID 60 (F): CA 57.250 57.250 56.499 0.751 RESID 60 (F): CB 41.160 41.160 40.632 0.528 RESID 60 (F): H 8.649 8.649 8.891 -0.242 RESID 61 (S): N 117.599 117.599 119.257 -1.658 RESID 61 (S): C 174.771 174.771 174.639 0.132 RESID 61 (S): CA 57.130 57.130 57.730 -0.600 RESID 61 (S): CB 66.030 66.030 64.016 2.014 RESID 61 (S): H 8.066 8.066 8.351 -0.285 RESID 62 (S): N 119.994 119.994 115.691 4.303 RESID 62 (S): CA 61.650 61.650 60.393 1.257 RESID 62 (S): H 8.265 8.265 8.595 -0.330 RESID 63 (R): HA 4.450 4.450 4.340 0.110 RESID 63 (R): C 175.086 175.086 177.126 -2.040 RESID 63 (R): CA 57.670 57.670 57.155 0.515 RESID 63 (R): CB 30.050 30.050 30.491 -0.441 RESID 64 (Y): N 120.957 120.957 124.060 -3.103 RESID 64 (Y): CA 59.680 59.680 58.111 1.569 RESID 64 (Y): CB 38.720 38.720 39.439 -0.719 RESID 64 (Y): H 7.471 7.471 7.954 -0.483 RESID 65 (P): HA 3.670 3.670 3.628 0.042 RESID 65 (P): C 174.345 174.345 174.685 -0.340 RESID 65 (P): CA 63.460 63.460 62.199 1.261 RESID 65 (P): CB 33.370 33.370 30.749 2.621 RESID 66 (F): N 126.070 126.070 118.943 7.127 RESID 66 (F): HA 4.243 4.243 4.712 -0.469 RESID 66 (F): C 175.867 175.867 175.048 0.819 RESID 66 (F): CA 61.080 61.080 58.324 2.756 RESID 66 (F): CB 38.010 38.010 39.704 -1.694 RESID 66 (F): H 8.630 8.630 8.017 0.613 RESID 67 (D): N 118.021 118.021 116.916 1.105 RESID 67 (D): HA 3.959 3.959 4.632 -0.673 RESID 67 (D): CA 5.630 5.630 53.165 -47.535 RESID 67 (D): CB 34.840 34.840 43.727 -8.887 RESID 67 (D): H 7.126 7.126 7.461 -0.335 RESID 68 (S): N 120.730 120.730 114.965 5.765 RESID 68 (S): CA 55.750 55.750 55.783 -0.033 RESID 68 (S): CB 61.900 61.900 62.862 -0.962 RESID 68 (S): H 8.091 8.091 8.062 0.029 RESID 69 (P): HA 4.356 4.356 4.132 0.224 RESID 69 (P): CA 62.080 62.080 61.901 0.179 RESID 69 (P): CB 32.710 32.710 31.972 0.738 RESID 70 (Q): N 119.493 119.493 120.987 -1.494 RESID 70 (Q): CA 55.070 55.070 55.658 -0.588 RESID 70 (Q): CB 30.490 30.490 28.385 2.105 RESID 70 (Q): H 8.049 8.049 8.035 0.014 RESID 71 (V): HA 4.400 4.400 4.597 -0.197 RESID 71 (V): CA 59.810 59.810 60.404 -0.594 RESID 71 (V): CB 32.840 32.840 32.641 0.199 RESID 72 (M): N 120.767 120.767 121.824 -1.057 RESID 72 (M): HA 4.731 4.731 4.675 0.056 RESID 72 (M): C 174.779 174.779 173.872 0.907 RESID 72 (M): CA 54.390 54.390 54.574 -0.184 RESID 72 (M): CB 36.140 36.140 36.236 -0.096 RESID 72 (M): H 8.245 8.245 8.282 -0.037 RESID 73 (F): N 120.458 120.458 118.523 1.935 RESID 73 (F): HA 5.214 5.214 4.922 0.292 RESID 73 (F): C 175.404 175.404 176.431 -1.027 RESID 73 (F): CA 59.580 59.580 58.928 0.652 RESID 73 (F): CB 40.620 40.620 40.095 0.525 RESID 73 (F): H 9.193 9.193 8.834 0.359 RESID 74 (T): N 113.842 113.842 113.145 0.697 RESID 74 (T): HA 4.777 4.777 4.730 0.047 RESID 74 (T): C 173.551 173.551 173.881 -0.330 RESID 74 (T): CA 59.580 59.580 59.550 0.031 RESID 74 (T): CB 71.300 71.300 71.713 -0.413 RESID 74 (T): H 8.894 8.894 8.744 0.150 RESID 75 (G): N 109.259 109.259 109.370 -0.111 RESID 75 (G): C 173.980 173.980 174.618 -0.638 RESID 75 (G): CA 44.710 44.710 46.117 -1.407 RESID 75 (G): H 8.058 8.058 8.460 -0.402 RESID 76 (E): N 116.661 116.661 121.450 -4.789 RESID 76 (E): HA 4.141 4.141 4.278 -0.137 RESID 76 (E): C 176.624 176.624 176.956 -0.332 RESID 76 (E): CA 58.040 58.040 56.583 1.457 RESID 76 (E): CB 30.910 30.910 30.254 0.656 RESID 76 (E): H 8.356 8.356 8.681 -0.325 RESID 77 (N): N 118.469 118.469 120.223 -1.754 RESID 77 (N): HA 5.110 5.110 4.830 0.280 RESID 77 (N): C 176.525 176.525 173.654 2.871 RESID 77 (N): CA 52.240 52.240 52.591 -0.351 RESID 77 (N): CB 39.710 39.710 37.631 2.079 RESID 77 (N): H 8.614 8.614 8.265 0.349 RESID 78 (I): N 117.605 117.605 123.529 -5.924 RESID 78 (I): CA 59.390 59.390 56.356 3.034 RESID 78 (I): CB 41.640 41.640 37.696 3.944 RESID 78 (I): H 7.736 7.736 7.871 -0.135 RESID 79 (P): C 176.134 176.134 175.093 1.041 RESID 79 (P): CA 62.830 62.830 61.513 1.317 RESID 79 (P): CB 31.160 31.160 31.802 -0.642 RESID 80 (V): N 123.378 123.378 118.974 4.404 RESID 80 (V): CA 62.830 62.830 61.705 1.125 RESID 80 (V): CB 29.920 29.920 33.415 -3.495 RESID 80 (V): H 8.297 8.297 8.405 -0.108 RESID 82 (P): C 176.169 176.169 176.999 -0.830 RESID 82 (P): CA 64.710 64.710 65.137 -0.427 RESID 82 (P): CB 31.670 31.670 31.881 -0.211 RESID 83 (H): N 121.199 121.199 114.440 6.759 RESID 83 (H): HA 4.841 4.841 4.767 0.074 RESID 83 (H): C 173.457 173.457 173.672 -0.215 RESID 83 (H): CA 54.680 54.680 56.119 -1.439 RESID 83 (H): CB 31.230 31.230 30.084 1.145 RESID 83 (H): H 10.996 10.996 9.221 1.775 RESID 84 (V): N 121.050 121.050 120.681 0.369 RESID 84 (V): HA 4.777 4.777 5.045 -0.268 RESID 84 (V): C 175.155 175.155 174.907 0.248 RESID 84 (V): CA 61.100 61.100 60.769 0.331 RESID 84 (V): CB 34.110 34.110 34.177 -0.067 RESID 84 (V): H 8.058 8.058 7.709 0.349 RESID 85 (Y): N 126.195 126.195 125.885 0.310 RESID 85 (Y): HA 4.685 4.685 4.678 0.007 RESID 85 (Y): C 179.268 179.268 177.252 2.016 RESID 85 (Y): CA 59.390 59.390 57.938 1.452 RESID 85 (Y): CB 41.270 41.270 40.005 1.265 RESID 85 (Y): H 9.136 9.136 9.131 0.005 RESID 86 (S): N 115.546 115.546 115.479 0.067 RESID 86 (S): HA 3.935 3.935 4.109 -0.174 RESID 86 (S): C 174.309 174.309 174.441 -0.132 RESID 86 (S): CA 61.890 61.890 60.618 1.272 RESID 86 (S): CB 62.230 62.230 63.192 -0.962 RESID 86 (S): H 10.052 10.052 8.689 1.363 RESID 87 (N): N 116.470 116.470 116.140 0.330 RESID 87 (N): C 175.624 175.624 176.190 -0.566 RESID 87 (N): CA 52.340 52.340 52.184 0.156 RESID 87 (N): CB 37.490 37.490 37.818 -0.328 RESID 87 (N): H 7.331 7.331 7.963 -0.632 RESID 88 (G): N 108.412 108.412 107.544 0.868 RESID 88 (G): C 174.247 174.247 174.259 -0.012 RESID 88 (G): CA 45.910 45.910 45.471 0.439 RESID 88 (G): H 8.737 8.737 8.347 0.390 RESID 89 (H): N 119.508 119.508 121.903 -2.395 RESID 89 (H): CA 56.300 56.300 57.426 -1.126 RESID 89 (H): CB 31.860 31.860 30.553 1.307 RESID 89 (H): H 7.494 7.494 8.733 -1.239 RESID 90 (I): HA 4.414 4.414 4.579 -0.165 RESID 90 (I): C 174.510 174.510 175.511 -1.001 RESID 90 (I): CA 58.320 58.320 60.418 -2.098 RESID 90 (I): CB 39.280 39.280 39.274 0.006 RESID 91 (C): N 123.587 123.587 128.967 -5.380 RESID 91 (C): CA 63.580 63.580 58.038 5.542 RESID 91 (C): CB 33.390 33.390 26.110 7.280 RESID 91 (C): H 7.304 7.304 9.127 -1.823 RESID 92 (L): HA 4.670 4.670 4.785 -0.115 RESID 92 (L): C 175.822 175.822 177.966 -2.144 RESID 92 (L): CA 59.460 59.460 52.977 6.483 RESID 92 (L): CB 41.420 41.420 45.383 -3.963 RESID 93 (S): N 111.707 111.707 119.906 -8.199 RESID 93 (S): HA 4.331 4.331 4.315 0.016 RESID 93 (S): C 177.433 177.433 176.423 1.010 RESID 93 (S): CA 62.150 62.150 60.710 1.440 RESID 93 (S): H 9.037 9.037 8.739 0.298 RESID 94 (I): N 118.993 118.993 115.253 3.740 RESID 94 (I): HA 173.538 173.538 3.929 169.609 RESID 94 (I): CA 64.310 64.310 63.299 1.011 RESID 94 (I): CB 37.900 37.900 37.359 0.541 RESID 94 (I): H 7.859 7.859 8.029 -0.170 RESID 95 (L): N 113.763 113.763 118.476 -4.713 RESID 95 (L): HA 4.652 4.652 4.471 0.181 RESID 95 (L): C 178.458 178.458 177.457 1.001 RESID 95 (L): CA 55.330 55.330 55.537 -0.207 RESID 95 (L): CB 42.080 42.080 42.021 0.059 RESID 95 (L): H 7.351 7.351 7.764 -0.413 RESID 96 (T): N 109.929 109.929 112.337 -2.408 RESID 96 (T): HA 4.338 4.338 4.584 -0.246 RESID 96 (T): C 175.947 175.947 176.470 -0.523 RESID 96 (T): CA 60.960 60.960 62.672 -1.712 RESID 96 (T): CB 69.280 69.280 69.079 0.201 RESID 96 (T): H 7.794 7.794 7.930 -0.136 RESID 97 (E): N 123.314 123.314 120.815 2.499 RESID 97 (E): HA 4.317 4.317 4.160 0.157 RESID 97 (E): C 176.907 176.907 177.095 -0.188 RESID 97 (E): CA 58.680 58.680 58.866 -0.186 RESID 97 (E): CB 30.790 30.790 29.483 1.306 RESID 97 (E): H 8.913 8.913 8.540 0.373 RESID 98 (D): N 116.420 116.420 117.195 -0.775 RESID 98 (D): CA 54.190 54.190 53.948 0.242 RESID 98 (D): CB 41.500 41.500 40.921 0.579 RESID 98 (D): H 8.124 8.124 8.055 0.069 RESID 99 (W): HA 4.420 4.420 4.501 -0.081 RESID 99 (W): C 176.495 176.495 175.178 1.317 RESID 99 (W): CA 59.430 59.430 59.511 -0.081 RESID 99 (W): CB 29.580 29.580 30.393 -0.813 RESID 100 (S): N 120.993 120.993 119.781 1.212 RESID 100 (S): CA 55.370 55.370 54.440 0.930 RESID 100 (S): CB 64.860 64.860 64.399 0.461 RESID 100 (S): H 5.703 5.703 7.038 -1.335 RESID 101 (P): HA 4.193 4.193 3.946 0.247 RESID 101 (P): C 175.227 175.227 177.107 -1.880 RESID 101 (P): CA 63.700 63.700 64.334 -0.634 RESID 101 (P): CB 31.420 31.420 31.400 0.020 RESID 102 (A): N 118.668 118.668 119.625 -0.957 RESID 102 (A): HA 4.094 4.094 4.199 -0.105 RESID 102 (A): C 178.797 178.797 177.557 1.240 RESID 102 (A): CA 52.830 52.830 52.769 0.061 RESID 102 (A): CB 19.010 19.010 18.625 0.385 RESID 102 (A): H 7.290 7.290 7.875 -0.585 RESID 103 (L): N 119.365 119.365 119.592 -0.227 RESID 103 (L): CA 54.210 54.210 54.319 -0.109 RESID 103 (L): CB 41.710 41.710 42.766 -1.056 RESID 103 (L): H 7.263 7.263 7.123 0.140 RESID 104 (S): HA 4.381 4.381 4.839 -0.458 RESID 104 (S): C 175.278 175.278 175.554 -0.276 RESID 104 (S): CA 56.500 56.500 56.820 -0.320 RESID 104 (S): CB 66.770 66.770 65.736 1.034 RESID 105 (V): N 123.025 123.025 121.937 1.088 RESID 105 (V): HA 3.612 3.612 3.711 -0.099 RESID 105 (V): C 179.053 179.053 177.401 1.652 RESID 105 (V): CA 68.070 68.070 67.488 0.582 RESID 105 (V): CB 31.620 31.620 31.479 0.141 RESID 105 (V): H 9.841 9.841 9.214 0.627 RESID 106 (Q): N 121.218 121.218 119.532 1.686 RESID 106 (Q): HA 3.855 3.855 3.903 -0.048 RESID 106 (Q): C 177.698 177.698 178.223 -0.525 RESID 106 (Q): CA 61.130 61.130 59.636 1.494 RESID 106 (Q): CB 28.230 28.230 28.346 -0.117 RESID 106 (Q): H 9.109 9.109 8.634 0.475 RESID 107 (S): N 115.531 115.531 116.560 -1.029 RESID 107 (S): C 177.828 177.828 176.732 1.096 RESID 107 (S): CA 62.500 62.500 62.733 -0.233 RESID 107 (S): CB 62.670 62.670 62.889 -0.219 RESID 107 (S): H 8.209 8.209 8.110 0.099 RESID 108 (V): N 123.756 123.756 121.844 1.912 RESID 108 (V): HA 3.661 3.661 3.727 -0.066 RESID 108 (V): C 178.087 178.087 177.856 0.231 RESID 108 (V): CA 66.970 66.970 66.787 0.184 RESID 108 (V): CB 31.710 31.710 31.897 -0.187 RESID 108 (V): H 8.256 8.256 7.917 0.339 RESID 109 (C): N 118.175 118.175 118.216 -0.041 RESID 109 (C): HA 3.935 3.935 4.171 -0.236 RESID 109 (C): C 176.918 176.918 177.004 -0.086 RESID 109 (C): CA 65.890 65.890 64.683 1.207 RESID 109 (C): CB 27.800 27.800 26.935 0.865 RESID 109 (C): H 8.781 8.781 8.523 0.258 RESID 110 (L): N 118.491 118.491 120.796 -2.305 RESID 110 (L): HA 4.110 4.110 4.075 0.035 RESID 110 (L): C 180.150 180.150 179.094 1.056 RESID 110 (L): CA 58.480 58.480 57.899 0.581 RESID 110 (L): CB 41.010 41.010 41.489 -0.479 RESID 110 (L): H 8.543 8.543 8.699 -0.156 RESID 111 (S): N 117.917 117.917 116.149 1.768 RESID 111 (S): C 177.009 177.009 176.776 0.233 RESID 111 (S): CA 63.050 63.050 62.422 0.628 RESID 111 (S): CB 62.980 62.980 62.943 0.037 RESID 111 (S): H 8.181 8.181 8.068 0.113 RESID 112 (I): N 124.764 124.764 122.871 1.893 RESID 112 (I): HA 3.673 3.673 3.653 0.020 RESID 112 (I): C 177.441 177.441 177.790 -0.349 RESID 112 (I): CA 65.430 65.430 65.711 -0.281 RESID 112 (I): CB 37.950 37.950 37.837 0.113 RESID 112 (I): H 8.249 8.249 8.072 0.177 RESID 113 (I): N 121.123 121.123 120.251 0.872 RESID 113 (I): HA 3.596 3.596 3.690 -0.094 RESID 113 (I): C 179.525 179.525 178.242 1.283 RESID 113 (I): CA 66.260 66.260 65.614 0.646 RESID 113 (I): CB 38.780 38.780 37.806 0.974 RESID 113 (I): H 8.415 8.415 8.147 0.268 RESID 114 (S): N 115.247 115.247 116.589 -1.342 RESID 114 (S): HA 4.300 4.300 4.255 0.045 RESID 114 (S): C 176.915 176.915 176.822 0.093 RESID 114 (S): CA 61.510 61.510 61.296 0.214 RESID 114 (S): CB 62.990 62.990 63.095 -0.105 RESID 114 (S): H 8.241 8.241 8.299 -0.058 RESID 115 (M): N 122.921 122.921 124.021 -1.100 RESID 115 (M): C 179.552 179.552 178.833 0.719 RESID 115 (M): CA 59.030 59.030 58.952 0.078 RESID 115 (M): CB 33.040 33.040 32.424 0.616 RESID 115 (M): H 8.216 8.216 8.076 0.140 RESID 116 (L): N 120.553 120.553 117.767 2.786 RESID 116 (L): HA 4.077 4.077 4.232 -0.155 RESID 116 (L): C 179.264 179.264 178.751 0.513 RESID 116 (L): CA 58.770 58.770 57.390 1.380 RESID 116 (L): CB 40.630 40.630 41.910 -1.280 RESID 116 (L): H 7.981 7.981 8.063 -0.082 RESID 117 (S): N 114.100 114.100 112.335 1.765 RESID 117 (S): HA 4.342 4.342 4.380 -0.038 RESID 117 (S): C 175.042 175.042 176.222 -1.180 RESID 117 (S): CA 61.700 61.700 60.445 1.255 RESID 117 (S): CB 63.120 63.120 63.839 -0.719 RESID 117 (S): H 8.467 8.467 8.279 0.188 RESID 118 (S): N 113.628 113.628 115.998 -2.370 RESID 118 (S): HA 4.485 4.485 4.411 0.074 RESID 118 (S): C 174.142 174.142 175.589 -1.447 RESID 118 (S): CA 59.000 59.000 58.932 0.068 RESID 118 (S): CB 64.040 64.040 63.756 0.284 RESID 118 (S): H 8.037 8.037 8.036 0.001 RESID 119 (C): N 122.293 122.293 124.504 -2.211 RESID 119 (C): CA 59.190 59.190 60.885 -1.695 RESID 119 (C): CB 28.270 28.270 27.741 0.529 RESID 119 (C): H 7.250 7.250 7.753 -0.503 RESID 120 (K): HA 4.540 4.540 4.255 0.285 RESID 120 (K): C 176.345 176.345 175.747 0.598 RESID 120 (K): CA 65.050 65.050 57.385 7.665 RESID 120 (K): CB 33.550 33.550 32.980 0.570 RESID 121 (E): N 120.936 120.936 116.144 4.792 RESID 121 (E): HA 4.229 4.229 4.351 -0.122 RESID 121 (E): C 174.053 174.053 175.286 -1.233 RESID 121 (E): CA 56.190 56.190 55.565 0.625 RESID 121 (E): CB 32.690 32.690 31.226 1.464 RESID 121 (E): H 7.700 7.700 7.819 -0.119 RESID 122 (K): N 127.472 127.472 120.162 7.310 RESID 122 (K): HA 3.862 3.862 4.185 -0.323 RESID 122 (K): C 174.440 174.440 176.510 -2.070 RESID 122 (K): CA 58.280 58.280 56.745 1.534 RESID 122 (K): CB 32.410 32.410 32.558 -0.148 RESID 122 (K): H 8.890 8.890 8.485 0.405 RESID 123 (R): N 123.268 123.268 121.193 2.075 RESID 123 (R): HA 4.270 4.270 4.162 0.108 RESID 123 (R): C 172.653 172.653 175.713 -3.060 RESID 123 (R): CA 54.580 54.580 56.372 -1.792 RESID 123 (R): CB 32.230 32.230 30.562 1.668 RESID 123 (R): H 6.841 6.841 7.907 -1.066 RESID 124 (R): N 116.787 116.787 125.286 -8.499 RESID 124 (R): CA 54.710 54.710 53.503 1.207 RESID 124 (R): CB 29.080 29.080 30.901 -1.821 RESID 124 (R): H 8.044 8.044 8.310 -0.266 RESID 126 (P): CA 64.800 64.800 65.100 -0.300 RESID 126 (P): CB 31.780 31.780 31.814 -0.034 RESID 127 (D): N 115.165 115.165 114.324 0.841 RESID 127 (D): HA 5.124 5.124 4.679 0.445 RESID 127 (D): C 172.871 172.871 177.189 -4.318 RESID 127 (D): CA 52.670 52.670 54.330 -1.660 RESID 127 (D): CB 39.140 39.140 40.032 -0.892 RESID 127 (D): H 8.711 8.711 8.536 0.175 RESID 128 (N): N 127.858 127.858 119.865 7.993 RESID 128 (N): CA 56.480 56.480 56.677 -0.197 RESID 128 (N): CB 38.560 38.560 38.974 -0.414 RESID 128 (N): H 8.502 8.502 8.277 0.225 RESID 129 (S): C 176.346 176.346 176.621 -0.275 RESID 129 (S): CA 62.330 62.330 61.070 1.260 RESID 130 (F): N 121.897 121.897 124.619 -2.722 RESID 130 (F): HA 4.120 4.120 4.096 0.024 RESID 130 (F): C 177.740 177.740 177.089 0.651 RESID 130 (F): CA 60.960 60.960 61.276 -0.316 RESID 130 (F): CB 39.760 39.760 38.874 0.886 RESID 130 (F): H 8.022 8.022 7.424 0.598 RESID 131 (Y): N 122.173 122.173 116.390 5.783 RESID 131 (Y): HA 3.746 3.746 4.294 -0.548 RESID 131 (Y): C 178.140 178.140 177.232 0.908 RESID 131 (Y): CA 62.290 62.290 61.374 0.916 RESID 131 (Y): CB 39.540 39.540 38.116 1.424 RESID 131 (Y): H 8.871 8.871 7.591 1.280 RESID 132 (V): N 116.993 116.993 116.668 0.325 RESID 132 (V): C 178.082 178.082 178.392 -0.310 RESID 132 (V): CA 66.330 66.330 65.542 0.788 RESID 132 (V): CB 31.450 31.450 31.862 -0.412 RESID 132 (V): H 8.551 8.551 8.179 0.372 RESID 133 (R): N 118.860 118.860 117.573 1.287 RESID 133 (R): CA 58.980 58.980 58.526 0.454 RESID 133 (R): CB 30.250 30.250 30.574 -0.324 RESID 133 (R): H 7.545 7.545 7.998 -0.453 RESID 134 (T): CA 62.280 62.280 60.863 1.417 RESID 134 (T): CB 69.790 69.790 68.639 1.151 RESID 135 (C): N 125.959 125.959 122.196 3.763 RESID 135 (C): CA 59.760 59.760 59.201 0.559 RESID 135 (C): CB 39.010 39.010 29.362 9.648 RESID 135 (C): H 7.881 7.881 7.603 0.278 RESID 136 (N): HA 4.010 4.010 4.634 -0.624 RESID 136 (N): C 177.768 177.768 175.942 1.826 RESID 136 (N): CA 54.160 54.160 54.134 0.026 RESID 136 (N): CB 38.470 38.470 37.544 0.926 RESID 137 (K): N 119.224 119.224 117.585 1.639 RESID 137 (K): HA 4.196 4.196 4.374 -0.178 RESID 137 (K): C 176.185 176.185 176.424 -0.239 RESID 137 (K): CA 56.980 56.980 55.085 1.895 RESID 137 (K): CB 32.870 32.870 32.012 0.858 RESID 137 (K): H 7.678 7.678 7.394 0.284 RESID 138 (N): N 117.174 117.174 120.831 -3.657 RESID 138 (N): CA 51.530 51.530 51.888 -0.358 RESID 138 (N): CB 38.940 38.940 37.965 0.975 RESID 138 (N): H 7.969 7.969 7.529 0.440 RESID 139 (P): HA 4.398 4.398 4.596 -0.198 RESID 139 (P): C 177.335 177.335 176.670 0.665 RESID 139 (P): CA 63.850 63.850 62.653 1.197 RESID 139 (P): CB 32.110 32.110 32.343 -0.233 RESID 140 (K): N 118.218 118.218 118.999 -0.781 RESID 140 (K): HA 32.650 32.650 4.180 28.470 RESID 140 (K): C 176.564 176.564 176.590 -0.026 RESID 140 (K): CA 56.990 56.990 57.464 -0.474 RESID 140 (K): H 8.108 8.108 8.336 -0.228 RESID 141 (K): N 119.276 119.276 120.485 -1.209 RESID 141 (K): C 177.924 177.924 175.226 2.698 RESID 141 (K): CA 56.100 56.100 55.850 0.250 RESID 141 (K): CB 29.780 29.780 33.805 -4.025 RESID 141 (K): H 8.135 8.135 7.514 0.621 RESID 142 (T): N 115.380 115.380 122.415 -7.035 RESID 142 (T): CA 61.850 61.850 62.776 -0.926 RESID 142 (T): CB 69.660 69.660 68.033 1.627 RESID 142 (T): H 8.030 8.030 8.567 -0.537 RESID 143 (K): C 178.955 178.955 175.533 3.422 RESID 144 (W): N 120.470 120.470 124.433 -3.963 RESID 144 (W): C 176.557 176.557 175.744 0.813 RESID 144 (W): CA 57.870 57.870 56.312 1.558 RESID 144 (W): CB 33.000 33.000 31.032 1.968 RESID 144 (W): H 8.094 8.094 8.197 -0.103 RESID 145 (W): N 120.330 120.330 124.307 -3.977 RESID 145 (W): CA 57.120 57.120 57.816 -0.696 RESID 145 (W): CB 32.850 32.850 30.262 2.588 RESID 145 (W): H 8.488 8.488 8.953 -0.465 RESID 146 (Y): C 174.706 174.706 174.678 0.028 RESID 146 (Y): CA 57.430 57.430 56.820 0.610 RESID 146 (Y): CB 38.740 38.740 38.477 0.263 RESID 147 (H): N 121.604 121.604 122.001 -0.397 RESID 147 (H): HA 4.186 4.186 3.953 0.233 RESID 147 (H): C 176.874 176.874 175.209 1.665 RESID 147 (H): CA 56.240 56.240 56.303 -0.063 RESID 147 (H): CB 31.200 31.200 30.032 1.168 RESID 147 (H): H 7.886 7.886 8.129 -0.243 RESID 148 (D): N 122.629 122.629 125.224 -2.595 RESID 148 (D): HA 4.544 4.544 4.272 0.272 RESID 148 (D): C 175.661 175.661 176.763 -1.102 RESID 148 (D): CA 54.180 54.180 53.888 0.292 RESID 148 (D): CB 41.680 41.680 40.930 0.750 RESID 148 (D): H 8.109 8.109 7.594 0.515 RESID 149 (D): N 121.321 121.321 127.356 -6.035 RESID 149 (D): HA 4.654 4.654 4.435 0.219 RESID 149 (D): C 176.551 176.551 177.184 -0.633 RESID 149 (D): CA 54.610 54.610 56.158 -1.548 RESID 149 (D): CB 41.360 41.360 40.740 0.620 RESID 149 (D): H 8.395 8.395 8.707 -0.312 RESID 150 (T): N 113.450 113.450 110.421 3.029 RESID 150 (T): HA 4.296 4.296 4.335 -0.039 RESID 150 (T): C 173.994 173.994 174.805 -0.811 RESID 150 (T): CA 62.310 62.310 61.953 0.357 RESID 150 (T): CB 69.870 69.870 69.256 0.614 RESID 150 (T): H 8.259 8.259 8.459 -0.200 N HA C CA CB H RESID 7 (R): -0.215 0.081 -0.036 0.624 -1.010 0.596 RESID 8 (L): -1.248 0.580 0.453 0.139 0.792 0.198 RESID 9 (Q): -0.660 -0.009 0.305 0.642 0.056 -0.369 RESID 10 (K): -0.369 0.101 0.695 -0.251 0.206 -0.497 RESID 11 (E): 0.800 -0.022 -0.313 2.065 1.140 0.236 RESID 12 (L): 1.077 ----- -0.101 0.154 -0.706 0.531 RESID 13 (L): 0.318 -0.171 0.161 0.062 0.534 -0.796 RESID 14 (A): -1.743 0.171 -3.491 0.010 -0.164 -0.435 RESID 15 (L): 1.191 ----- ----- 0.078 0.670 -0.390 RESID 16 (Q): -2.682 0.002 -0.243 0.002 1.216 -0.038 RESID 17 (N): -1.546 -0.014 0.280 0.007 0.706 0.189 RESID 18 (D): 0.997 ----- ----- 0.967 -0.484 0.356 RESID 21 (P): ----- 0.027 0.228 -0.414 -0.192 ----- RESID 22 (G): -0.061 ----- 0.134 0.682 ----- -0.050 RESID 23 (M): -1.066 0.115 -0.637 2.034 1.698 0.125 RESID 24 (T): -8.069 -0.045 0.623 -1.148 1.810 -0.340 RESID 25 (L): -0.305 -0.848 -0.324 2.320 -1.919 0.689 RESID 26 (N): 5.686 ----- -0.089 1.936 -0.544 0.093 RESID 27 (E): -17.244 ----- ----- -0.826 ----- -0.806 RESID 30 (V): ----- ----- -0.030 -4.720 -3.762 ----- RESID 31 (Q): 4.654 ----- ----- 0.506 0.561 -0.924 RESID 34 (I): ----- 0.402 1.090 -5.861 2.709 ----- RESID 35 (T): -10.553 ----- ----- -1.299 1.642 -1.070 RESID 36 (Q): ----- 1.063 -0.745 0.011 0.628 ----- RESID 37 (W): 1.004 0.581 -0.958 -0.789 1.267 0.245 RESID 38 (I): -2.105 0.978 ----- -2.297 1.146 -0.203 RESID 39 (V): -0.096 -0.419 0.407 0.911 0.793 0.606 RESID 40 (D): 0.714 -0.253 0.267 1.889 -0.518 0.106 RESID 41 (M): -4.418 0.425 -0.934 0.213 1.460 -0.213 RESID 42 (E): -3.084 0.025 0.423 -0.530 -0.139 0.007 RESID 43 (G): -1.757 ----- 0.793 0.707 ----- 0.303 RESID 44 (A): 3.838 ----- ----- 0.853 -0.119 0.329 RESID 45 (P): ----- 0.192 0.225 -1.322 0.725 ----- RESID 46 (G): -2.218 ----- -0.186 0.733 ----- 0.027 RESID 47 (T): -4.208 0.250 -0.144 0.405 1.855 -0.131 RESID 48 (L): -1.231 0.020 -1.146 -0.399 0.117 0.173 RESID 49 (Y): -1.448 -0.071 -0.212 0.703 0.313 -0.431 RESID 50 (E): -0.545 -0.649 -0.499 -0.000 1.403 -0.757 RESID 51 (G): -0.706 ----- -0.311 0.533 ----- 0.008 RESID 52 (E): -2.675 -0.319 ----- 0.953 2.367 -0.491 RESID 53 (K): -3.458 -0.002 -0.085 0.573 -0.084 -0.205 RESID 54 (F): 1.211 0.743 0.281 -2.255 1.521 0.482 RESID 55 (Q): -1.035 0.395 -0.831 1.007 4.105 1.228 RESID 56 (L): -3.897 0.030 0.349 -0.475 1.009 0.309 RESID 57 (L): -4.128 0.163 0.116 -0.187 2.072 0.016 RESID 58 (F): -5.848 0.024 1.170 0.168 2.023 0.297 RESID 59 (K): -7.274 -0.237 0.714 0.839 -0.276 0.268 RESID 60 (F): 1.008 -0.168 -0.813 0.751 0.528 -0.242 RESID 61 (S): -1.658 ----- 0.132 -0.600 2.014 -0.285 RESID 62 (S): 4.303 ----- ----- 1.257 ----- -0.330 RESID 63 (R): ----- 0.110 -2.040 0.515 -0.441 ----- RESID 64 (Y): -3.103 ----- ----- 1.569 -0.719 -0.483 RESID 65 (P): ----- 0.042 -0.340 1.261 2.621 ----- RESID 66 (F): 7.127 -0.469 0.819 2.756 -1.694 0.613 RESID 67 (D): 1.105 -0.673 ----- -47.535 -8.887 -0.335 RESID 68 (S): 5.765 ----- ----- -0.033 -0.962 0.029 RESID 69 (P): ----- 0.224 ----- 0.179 0.738 ----- RESID 70 (Q): -1.494 ----- ----- -0.588 2.105 0.014 RESID 71 (V): ----- -0.197 ----- -0.594 0.199 ----- RESID 72 (M): -1.057 0.056 0.907 -0.184 -0.096 -0.037 RESID 73 (F): 1.935 0.292 -1.027 0.652 0.525 0.359 RESID 74 (T): 0.697 0.047 -0.330 0.031 -0.413 0.150 RESID 75 (G): -0.111 ----- -0.638 -1.407 ----- -0.402 RESID 76 (E): -4.789 -0.137 -0.332 1.457 0.656 -0.325 RESID 77 (N): -1.754 0.280 2.871 -0.351 2.079 0.349 RESID 78 (I): -5.924 ----- ----- 3.034 3.944 -0.135 RESID 79 (P): ----- ----- 1.041 1.317 -0.642 ----- RESID 80 (V): 4.404 ----- ----- 1.125 -3.495 -0.108 RESID 82 (P): ----- ----- -0.830 -0.427 -0.211 ----- RESID 83 (H): 6.759 0.074 -0.215 -1.439 1.145 1.775 RESID 84 (V): 0.369 -0.268 0.248 0.331 -0.067 0.349 RESID 85 (Y): 0.310 0.007 2.016 1.452 1.265 0.005 RESID 86 (S): 0.067 -0.174 -0.132 1.272 -0.962 1.363 RESID 87 (N): 0.330 ----- -0.566 0.156 -0.328 -0.632 RESID 88 (G): 0.868 ----- -0.012 0.439 ----- 0.390 RESID 89 (H): -2.395 ----- ----- -1.126 1.307 -1.239 RESID 90 (I): ----- -0.165 -1.001 -2.098 0.006 ----- RESID 91 (C): -5.380 ----- ----- 5.542 7.280 -1.823 RESID 92 (L): ----- -0.115 -2.144 6.483 -3.963 ----- RESID 93 (S): -8.199 0.016 1.010 1.440 ----- 0.298 RESID 94 (I): 3.740 169.609 ----- 1.011 0.541 -0.170 RESID 95 (L): -4.713 0.181 1.001 -0.207 0.059 -0.413 RESID 96 (T): -2.408 -0.246 -0.523 -1.712 0.201 -0.136 RESID 97 (E): 2.499 0.157 -0.188 -0.186 1.306 0.373 RESID 98 (D): -0.775 ----- ----- 0.242 0.579 0.069 RESID 99 (W): ----- -0.081 1.317 -0.081 -0.813 ----- RESID 100 (S): 1.212 ----- ----- 0.930 0.461 -1.335 RESID 101 (P): ----- 0.247 -1.880 -0.634 0.020 ----- RESID 102 (A): -0.957 -0.105 1.240 0.061 0.385 -0.585 RESID 103 (L): -0.227 ----- ----- -0.109 -1.056 0.140 RESID 104 (S): ----- -0.458 -0.276 -0.320 1.034 ----- RESID 105 (V): 1.088 -0.099 1.652 0.582 0.141 0.627 RESID 106 (Q): 1.686 -0.048 -0.525 1.494 -0.117 0.475 RESID 107 (S): -1.029 ----- 1.096 -0.233 -0.219 0.099 RESID 108 (V): 1.912 -0.066 0.231 0.184 -0.187 0.339 RESID 109 (C): -0.041 -0.236 -0.086 1.207 0.865 0.258 RESID 110 (L): -2.305 0.035 1.056 0.581 -0.479 -0.156 RESID 111 (S): 1.768 ----- 0.233 0.628 0.037 0.113 RESID 112 (I): 1.893 0.020 -0.349 -0.281 0.113 0.177 RESID 113 (I): 0.872 -0.094 1.283 0.646 0.974 0.268 RESID 114 (S): -1.342 0.045 0.093 0.214 -0.105 -0.058 RESID 115 (M): -1.100 ----- 0.719 0.078 0.616 0.140 RESID 116 (L): 2.786 -0.155 0.513 1.380 -1.280 -0.082 RESID 117 (S): 1.765 -0.038 -1.180 1.255 -0.719 0.188 RESID 118 (S): -2.370 0.074 -1.447 0.068 0.284 0.001 RESID 119 (C): -2.211 ----- ----- -1.695 0.529 -0.503 RESID 120 (K): ----- 0.285 0.598 7.665 0.570 ----- RESID 121 (E): 4.792 -0.122 -1.233 0.625 1.464 -0.119 RESID 122 (K): 7.310 -0.323 -2.070 1.534 -0.148 0.405 RESID 123 (R): 2.075 0.108 -3.060 -1.792 1.668 -1.066 RESID 124 (R): -8.499 ----- ----- 1.207 -1.821 -0.266 RESID 126 (P): ----- ----- ----- -0.300 -0.034 ----- RESID 127 (D): 0.841 0.445 -4.318 -1.660 -0.892 0.175 RESID 128 (N): 7.993 ----- ----- -0.197 -0.414 0.225 RESID 129 (S): ----- ----- -0.275 1.260 ----- ----- RESID 130 (F): -2.722 0.024 0.651 -0.316 0.886 0.598 RESID 131 (Y): 5.783 -0.548 0.908 0.916 1.424 1.280 RESID 132 (V): 0.325 ----- -0.310 0.788 -0.412 0.372 RESID 133 (R): 1.287 ----- ----- 0.454 -0.324 -0.453 RESID 134 (T): ----- ----- ----- 1.417 1.151 ----- RESID 135 (C): 3.763 ----- ----- 0.559 9.648 0.278 RESID 136 (N): ----- -0.624 1.826 0.026 0.926 ----- RESID 137 (K): 1.639 -0.178 -0.239 1.895 0.858 0.284 RESID 138 (N): -3.657 ----- ----- -0.358 0.975 0.440 RESID 139 (P): ----- -0.198 0.665 1.197 -0.233 ----- RESID 140 (K): -0.781 28.470 -0.026 -0.474 ----- -0.228 RESID 141 (K): -1.209 ----- 2.698 0.250 -4.025 0.621 RESID 142 (T): -7.035 ----- ----- -0.926 1.627 -0.537 RESID 143 (K): ----- ----- 3.422 ----- ----- ----- RESID 144 (W): -3.963 ----- 0.813 1.558 1.968 -0.103 RESID 145 (W): -3.977 ----- ----- -0.696 2.588 -0.465 RESID 146 (Y): ----- ----- 0.028 0.610 0.263 ----- RESID 147 (H): -0.397 0.233 1.665 -0.063 1.168 -0.243 RESID 148 (D): -2.595 0.272 -1.102 0.292 0.750 0.515 RESID 149 (D): -6.035 0.219 -0.633 -1.548 0.620 -0.312 RESID 150 (T): 3.029 -0.039 -0.811 0.357 0.614 -0.200 DATA CS_STAT_INFO N RMS: 3.834 ppm Count: 112 Average Difference: 0.674 +/- 3.791 ppm DATA CS_STAT_INFO HA RMS: 17.741 ppm Count: 94 Average Difference: -2.126 +/- 17.708 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 104 Average Difference: 0.028 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 4.363 ppm Count: 136 Average Difference: 0.041 +/- 4.379 ppm DATA CS_STAT_INFO CB RMS: 1.893 ppm Count: 125 Average Difference: -0.435 +/- 1.849 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 112 Average Difference: 0.003 +/- 0.527 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 3.932 0.362 RESID 6 (K): C 176.970 176.970 178.836 -1.866 RESID 6 (K): CA 58.370 58.370 60.386 -2.017 RESID 6 (K): CB 32.480 32.480 32.266 0.214 RESID 7 (R): N 119.704 119.704 120.242 -0.538 RESID 7 (R): HA 4.198 4.198 4.129 0.069 RESID 7 (R): C 178.270 178.270 178.700 -0.430 RESID 7 (R): CA 59.030 59.030 58.597 0.433 RESID 7 (R): CB 28.560 28.560 29.641 -1.081 RESID 7 (R): H 8.599 8.599 8.018 0.581 RESID 8 (L): N 119.704 119.704 119.318 0.386 RESID 8 (L): HA 4.090 4.090 4.071 0.019 RESID 8 (L): C 178.980 178.980 178.856 0.124 RESID 8 (L): CA 58.290 58.290 57.896 0.394 RESID 8 (L): CB 42.060 42.060 41.375 0.685 RESID 8 (L): H 8.599 8.599 8.206 0.393 RESID 9 (Q): N 117.512 117.512 119.369 -1.857 RESID 9 (Q): HA 4.037 4.037 3.951 0.086 RESID 9 (Q): C 178.610 178.610 178.161 0.449 RESID 9 (Q): CA 59.310 59.310 58.728 0.582 RESID 9 (Q): CB 28.480 28.480 28.118 0.362 RESID 9 (Q): H 8.066 8.066 8.445 -0.379 RESID 10 (K): N 119.556 119.556 119.862 -0.306 RESID 10 (K): HA 4.080 4.080 3.961 0.119 RESID 10 (K): C 180.040 180.040 179.154 0.886 RESID 10 (K): CA 59.680 59.680 59.928 -0.248 RESID 10 (K): CB 32.460 32.460 32.326 0.134 RESID 10 (K): H 7.678 7.678 8.221 -0.543 RESID 11 (E): N 120.347 120.347 119.882 0.465 RESID 11 (E): HA 4.176 4.176 4.096 0.080 RESID 11 (E): C 178.770 178.770 178.951 -0.181 RESID 11 (E): CA 61.040 61.040 59.553 1.487 RESID 11 (E): CB 30.660 30.660 29.815 0.845 RESID 11 (E): H 8.533 8.533 8.033 0.500 RESID 12 (L): N 123.285 123.285 120.744 2.541 RESID 12 (L): C 178.570 178.570 179.157 -0.587 RESID 12 (L): CA 58.120 58.120 57.914 0.206 RESID 12 (L): CB 41.080 41.080 41.545 -0.465 RESID 12 (L): H 8.685 8.685 8.376 0.309 RESID 13 (L): N 118.881 118.881 118.536 0.345 RESID 13 (L): HA 3.997 3.997 3.908 0.089 RESID 13 (L): C 179.260 179.260 178.840 0.420 RESID 13 (L): CA 57.900 57.900 57.716 0.184 RESID 13 (L): CB 41.890 41.890 41.306 0.584 RESID 13 (L): H 7.588 7.588 8.308 -0.720 RESID 14 (A): N 120.667 120.667 122.503 -1.836 RESID 14 (A): HA 4.190 4.190 4.060 0.130 RESID 14 (A): C 176.270 176.270 179.794 -3.524 RESID 14 (A): CA 55.190 55.190 55.263 -0.073 RESID 14 (A): CB 18.030 18.030 18.386 -0.356 RESID 14 (A): H 7.617 7.617 8.230 -0.613 RESID 15 (L): N 119.965 119.965 117.656 2.309 RESID 15 (L): CA 57.450 57.450 55.860 1.590 RESID 15 (L): CB 42.260 42.260 41.690 0.570 RESID 15 (L): H 7.726 7.726 8.280 -0.554 RESID 16 (Q): N 115.381 115.381 119.665 -4.284 RESID 16 (Q): HA 3.978 3.978 4.057 -0.079 RESID 16 (Q): C 177.950 177.950 178.256 -0.306 RESID 16 (Q): CA 58.460 58.460 58.364 0.096 RESID 16 (Q): CB 29.790 29.790 28.401 1.389 RESID 16 (Q): H 8.028 8.028 8.181 -0.153 RESID 17 (N): N 114.975 114.975 117.314 -2.339 RESID 17 (N): HA 4.630 4.630 4.577 0.053 RESID 17 (N): C 175.303 175.303 175.519 -0.216 RESID 17 (N): CA 54.880 54.880 55.026 -0.146 RESID 17 (N): CB 39.850 39.850 39.274 0.576 RESID 17 (N): H 8.136 8.136 8.116 0.020 RESID 18 (D): N 119.698 119.698 118.772 0.926 RESID 18 (D): CA 52.460 52.460 51.132 1.328 RESID 18 (D): CB 41.510 41.510 42.091 -0.581 RESID 18 (D): H 8.218 8.218 7.946 0.272 RESID 21 (P): HA 4.315 4.315 4.276 0.039 RESID 21 (P): C 177.867 177.867 177.489 0.378 RESID 21 (P): CA 63.820 63.820 64.217 -0.397 RESID 21 (P): CB 31.570 31.570 31.572 -0.002 RESID 22 (G): N 111.293 111.293 111.408 -0.115 RESID 22 (G): C 174.342 174.342 173.652 0.690 RESID 22 (G): CA 45.990 45.990 45.272 0.719 RESID 22 (G): H 8.506 8.506 8.591 -0.085 RESID 23 (M): N 118.966 118.966 120.878 -1.912 RESID 23 (M): HA 5.699 5.699 5.183 0.516 RESID 23 (M): C 175.386 175.386 174.495 0.891 RESID 23 (M): CA 55.270 55.270 54.595 0.675 RESID 23 (M): CB 35.890 35.890 34.756 1.134 RESID 23 (M): H 8.017 8.017 8.096 -0.079 RESID 24 (T): N 112.647 112.647 123.766 -11.119 RESID 24 (T): HA 4.596 4.596 4.633 -0.037 RESID 24 (T): C 173.407 173.407 173.967 -0.560 RESID 24 (T): CA 60.850 60.850 61.937 -1.087 RESID 24 (T): CB 72.360 72.360 70.386 1.974 RESID 24 (T): H 8.565 8.565 8.942 -0.377 RESID 25 (L): N 126.920 126.920 128.668 -1.748 RESID 25 (L): HA 4.296 4.296 4.629 -0.333 RESID 25 (L): C 175.624 175.624 176.277 -0.653 RESID 25 (L): CA 56.170 56.170 54.587 1.583 RESID 25 (L): CB 42.710 42.710 41.948 0.762 RESID 25 (L): H 9.189 9.189 8.710 0.479 RESID 26 (N): N 127.108 127.108 123.498 3.610 RESID 26 (N): C 173.783 173.783 174.410 -0.627 RESID 26 (N): CA 54.100 54.100 51.704 2.396 RESID 26 (N): CB 40.370 40.370 40.185 0.185 RESID 26 (N): H 9.000 9.000 8.668 0.332 RESID 27 (E): N 108.990 108.990 122.738 -13.748 RESID 27 (E): CA 56.610 56.610 56.703 -0.093 RESID 27 (E): H 7.631 7.631 8.594 -0.963 RESID 30 (V): C 177.011 177.011 176.140 0.871 RESID 30 (V): CA 55.230 55.230 61.478 -6.248 RESID 30 (V): CB 30.860 30.860 32.676 -1.816 RESID 31 (Q): N 125.960 125.960 126.295 -0.335 RESID 31 (Q): CA 58.430 58.430 58.420 0.010 RESID 31 (Q): CB 29.130 29.130 28.667 0.463 RESID 31 (Q): H 7.880 7.880 8.876 -0.996 RESID 34 (I): HA 4.660 4.660 4.011 0.649 RESID 34 (I): C 178.642 178.642 176.740 1.902 RESID 34 (I): CA 54.970 54.970 62.429 -7.459 RESID 34 (I): CB 42.000 42.000 37.906 4.094 RESID 35 (T): N 110.980 110.980 112.223 -1.243 RESID 35 (T): CA 61.070 61.070 63.472 -2.402 RESID 35 (T): CB 69.090 69.090 69.278 -0.188 RESID 35 (T): H 7.825 7.825 7.598 0.227 RESID 36 (Q): HA 5.624 5.624 4.532 1.092 RESID 36 (Q): C 174.178 174.178 175.139 -0.961 RESID 36 (Q): CA 55.090 55.090 55.592 -0.502 RESID 36 (Q): CB 32.290 32.290 30.041 2.249 RESID 37 (W): N 123.942 123.942 131.027 -7.085 RESID 37 (W): HA 5.576 5.576 5.040 0.536 RESID 37 (W): C 174.959 174.959 173.900 1.059 RESID 37 (W): CA 53.630 53.630 55.101 -1.471 RESID 37 (W): CB 32.950 32.950 31.254 1.696 RESID 37 (W): H 9.242 9.242 8.790 0.452 RESID 38 (I): N 121.559 121.559 129.528 -7.969 RESID 38 (I): HA 5.279 5.279 4.778 0.501 RESID 38 (I): CA 59.430 59.430 61.432 -2.002 RESID 38 (I): CB 39.240 39.240 38.682 0.558 RESID 38 (I): H 8.778 8.778 8.704 0.074 RESID 39 (V): N 128.719 128.719 128.471 0.248 RESID 39 (V): HA 4.581 4.581 5.095 -0.514 RESID 39 (V): C 175.175 175.175 174.754 0.421 RESID 39 (V): CA 61.250 61.250 60.431 0.819 RESID 39 (V): CB 35.850 35.850 35.078 0.771 RESID 39 (V): H 9.533 9.533 9.337 0.196 RESID 40 (D): N 128.451 128.451 128.307 0.144 RESID 40 (D): HA 5.218 5.218 5.208 0.010 RESID 40 (D): C 175.157 175.157 174.853 0.304 RESID 40 (D): CA 55.310 55.310 53.729 1.581 RESID 40 (D): CB 42.500 42.500 42.163 0.337 RESID 40 (D): H 9.165 9.165 8.816 0.349 RESID 41 (M): N 120.544 120.544 125.821 -5.277 RESID 41 (M): HA 5.467 5.467 5.492 -0.025 RESID 41 (M): C 173.590 173.590 174.814 -1.224 RESID 41 (M): CA 54.610 54.610 54.386 0.224 RESID 41 (M): CB 37.490 37.490 35.807 1.683 RESID 41 (M): H 8.756 8.756 9.201 -0.445 RESID 42 (E): N 125.740 125.740 127.264 -1.524 RESID 42 (E): HA 5.010 5.010 5.099 -0.089 RESID 42 (E): C 177.323 177.323 177.554 -0.231 RESID 42 (E): CA 54.480 54.480 55.703 -1.223 RESID 42 (E): CB 32.260 32.260 31.649 0.611 RESID 42 (E): H 8.706 8.706 8.606 0.100 RESID 43 (G): N 111.314 111.314 109.145 2.169 RESID 43 (G): C 174.121 174.121 173.599 0.522 RESID 43 (G): CA 45.390 45.390 44.604 0.786 RESID 43 (G): H 8.917 8.917 8.557 0.360 RESID 44 (A): N 128.665 128.665 122.269 6.396 RESID 44 (A): CA 51.060 51.060 49.888 1.172 RESID 44 (A): CB 18.470 18.470 18.515 -0.045 RESID 44 (A): H 8.918 8.918 8.492 0.426 RESID 45 (P): HA 4.300 4.300 4.139 0.161 RESID 45 (P): C 177.598 177.598 177.517 0.081 RESID 45 (P): CA 63.410 63.410 64.493 -1.083 RESID 45 (P): CB 31.790 31.790 31.291 0.499 RESID 46 (G): N 111.319 111.319 113.593 -2.274 RESID 46 (G): C 174.290 174.290 174.445 -0.155 RESID 46 (G): CA 45.910 45.910 45.339 0.571 RESID 46 (G): H 9.449 9.449 9.615 -0.166 RESID 47 (T): N 107.981 107.981 112.279 -4.298 RESID 47 (T): HA 4.801 4.801 4.653 0.148 RESID 47 (T): C 176.158 176.158 176.133 0.025 RESID 47 (T): CA 60.380 60.380 59.791 0.589 RESID 47 (T): CB 73.420 73.420 71.925 1.495 RESID 47 (T): H 7.426 7.426 7.576 -0.150 RESID 48 (L): N 119.132 119.132 120.333 -1.201 RESID 48 (L): HA 4.057 4.057 4.134 -0.077 RESID 48 (L): C 175.907 175.907 177.164 -1.257 RESID 48 (L): CA 56.490 56.490 56.694 -0.204 RESID 48 (L): CB 41.620 41.620 41.104 0.516 RESID 48 (L): H 8.966 8.966 8.812 0.154 RESID 49 (Y): N 113.649 113.649 114.753 -1.104 RESID 49 (Y): HA 4.825 4.825 5.030 -0.205 RESID 49 (Y): C 174.634 174.634 176.036 -1.402 RESID 49 (Y): CA 56.110 56.110 56.943 -0.833 RESID 49 (Y): CB 38.390 38.390 39.207 -0.817 RESID 49 (Y): H 7.205 7.205 7.885 -0.680 RESID 50 (E): N 122.006 122.006 121.300 0.706 RESID 50 (E): HA 3.477 3.477 4.135 -0.658 RESID 50 (E): C 177.182 177.182 177.289 -0.107 RESID 50 (E): CA 58.100 58.100 58.173 -0.073 RESID 50 (E): CB 30.040 30.040 29.765 0.275 RESID 50 (E): H 6.934 6.934 7.554 -0.620 RESID 51 (G): N 115.165 115.165 114.130 1.035 RESID 51 (G): C 173.997 173.997 174.495 -0.498 RESID 51 (G): CA 45.500 45.500 44.966 0.534 RESID 51 (G): H 8.752 8.752 8.600 0.152 RESID 52 (E): N 120.251 120.251 121.974 -1.723 RESID 52 (E): HA 3.970 3.970 4.382 -0.412 RESID 52 (E): CA 56.440 56.440 55.598 0.842 RESID 52 (E): CB 32.700 32.700 31.576 1.123 RESID 52 (E): H 7.900 7.900 8.093 -0.193 RESID 53 (K): N 120.435 120.435 122.212 -1.777 RESID 53 (K): HA 4.686 4.686 5.078 -0.392 RESID 53 (K): C 175.285 175.285 174.896 0.389 RESID 53 (K): CA 55.380 55.380 55.346 0.034 RESID 53 (K): CB 34.060 34.060 35.103 -1.043 RESID 53 (K): H 8.046 8.046 7.972 0.074 RESID 54 (F): N 122.724 122.724 123.332 -0.608 RESID 54 (F): HA 5.520 5.520 4.864 0.656 RESID 54 (F): C 175.151 175.151 174.355 0.796 RESID 54 (F): CA 54.690 54.690 56.831 -2.141 RESID 54 (F): CB 43.600 43.600 42.696 0.904 RESID 54 (F): H 9.082 9.082 9.120 -0.038 RESID 55 (Q): N 121.971 121.971 122.852 -0.881 RESID 55 (Q): HA 5.351 5.351 5.494 -0.143 RESID 55 (Q): C 173.802 173.802 175.170 -1.368 RESID 55 (Q): CA 56.200 56.200 55.231 0.969 RESID 55 (Q): CB 34.320 34.320 30.958 3.362 RESID 55 (Q): H 10.001 10.001 9.133 0.868 RESID 56 (L): N 124.898 124.898 122.056 2.842 RESID 56 (L): HA 4.692 4.692 5.177 -0.485 RESID 56 (L): C 174.265 174.265 173.764 0.501 RESID 56 (L): CA 53.420 53.420 53.417 0.003 RESID 56 (L): CB 46.690 46.690 45.607 1.083 RESID 56 (L): H 9.573 9.573 9.257 0.316 RESID 57 (L): N 124.234 124.234 120.073 4.161 RESID 57 (L): HA 5.170 5.170 5.173 -0.003 RESID 57 (L): C 174.551 174.551 174.567 -0.016 RESID 57 (L): CA 53.670 53.670 53.254 0.416 RESID 57 (L): CB 45.520 45.520 45.974 -0.454 RESID 57 (L): H 8.890 8.890 8.728 0.162 RESID 58 (F): N 124.003 124.003 127.024 -3.021 RESID 58 (F): HA 4.750 4.750 4.940 -0.190 RESID 58 (F): C 174.407 174.407 175.366 -0.959 RESID 58 (F): CA 56.000 56.000 56.631 -0.631 RESID 58 (F): CB 42.940 42.940 40.295 2.645 RESID 58 (F): H 9.134 9.134 9.217 -0.083 RESID 59 (K): N 120.089 120.089 123.194 -3.105 RESID 59 (K): HA 4.883 4.883 4.888 -0.005 RESID 59 (K): C 175.192 175.192 175.557 -0.365 RESID 59 (K): CA 54.820 54.820 54.823 -0.003 RESID 59 (K): CB 35.530 35.530 33.488 2.042 RESID 59 (K): H 8.732 8.732 8.621 0.111 RESID 60 (F): N 123.988 123.988 124.423 -0.435 RESID 60 (F): HA 4.304 4.304 4.491 -0.187 RESID 60 (F): C 174.636 174.636 175.945 -1.309 RESID 60 (F): CA 57.250 57.250 57.776 -0.526 RESID 60 (F): CB 41.160 41.160 39.922 1.238 RESID 60 (F): H 8.649 8.649 8.396 0.253 RESID 61 (S): N 117.599 117.599 118.312 -0.713 RESID 61 (S): C 174.771 174.771 176.376 -1.605 RESID 61 (S): CA 57.130 57.130 57.579 -0.449 RESID 61 (S): CB 66.030 66.030 64.159 1.871 RESID 61 (S): H 8.066 8.066 8.700 -0.634 RESID 62 (S): N 119.994 119.994 123.002 -3.008 RESID 62 (S): CA 61.650 61.650 60.362 1.288 RESID 62 (S): H 8.265 8.265 8.902 -0.637 RESID 63 (R): HA 4.450 4.450 4.451 -0.001 RESID 63 (R): C 175.086 175.086 176.348 -1.262 RESID 63 (R): CA 57.670 57.670 55.354 2.316 RESID 63 (R): CB 30.050 30.050 30.779 -0.729 RESID 64 (Y): N 120.957 120.957 124.899 -3.942 RESID 64 (Y): CA 59.680 59.680 58.462 1.218 RESID 64 (Y): CB 38.720 38.720 39.740 -1.020 RESID 64 (Y): H 7.471 7.471 8.040 -0.569 RESID 65 (P): HA 3.670 3.670 3.985 -0.315 RESID 65 (P): C 174.345 174.345 175.845 -1.500 RESID 65 (P): CA 63.460 63.460 62.611 0.849 RESID 65 (P): CB 33.370 33.370 30.688 2.682 RESID 66 (F): N 126.070 126.070 121.240 4.830 RESID 66 (F): HA 4.243 4.243 4.311 -0.068 RESID 66 (F): C 175.867 175.867 174.862 1.005 RESID 66 (F): CA 61.080 61.080 60.581 0.499 RESID 66 (F): CB 38.010 38.010 39.330 -1.320 RESID 66 (F): H 8.630 8.630 8.250 0.380 RESID 67 (D): N 118.021 118.021 118.292 -0.271 RESID 67 (D): HA 3.959 3.959 4.721 -0.762 RESID 67 (D): CA 5.630 5.630 53.363 -47.733 RESID 67 (D): CB 34.840 34.840 41.830 -6.990 RESID 67 (D): H 7.126 7.126 8.201 -1.075 RESID 68 (S): N 120.730 120.730 115.638 5.092 RESID 68 (S): CA 55.750 55.750 55.057 0.693 RESID 68 (S): CB 61.900 61.900 62.208 -0.308 RESID 68 (S): H 8.091 8.091 7.889 0.202 RESID 69 (P): HA 4.356 4.356 4.361 -0.005 RESID 69 (P): CA 62.080 62.080 62.152 -0.072 RESID 69 (P): CB 32.710 32.710 32.627 0.083 RESID 70 (Q): N 119.493 119.493 120.468 -0.975 RESID 70 (Q): CA 55.070 55.070 55.328 -0.258 RESID 70 (Q): CB 30.490 30.490 29.387 1.103 RESID 70 (Q): H 8.049 8.049 8.144 -0.095 RESID 71 (V): HA 4.400 4.400 4.243 0.157 RESID 71 (V): CA 59.810 59.810 60.739 -0.929 RESID 71 (V): CB 32.840 32.840 32.299 0.541 RESID 72 (M): N 120.767 120.767 122.736 -1.969 RESID 72 (M): HA 4.731 4.731 4.823 -0.092 RESID 72 (M): C 174.779 174.779 174.813 -0.034 RESID 72 (M): CA 54.390 54.390 53.830 0.560 RESID 72 (M): CB 36.140 36.140 37.795 -1.655 RESID 72 (M): H 8.245 8.245 8.152 0.093 RESID 73 (F): N 120.458 120.458 120.452 0.006 RESID 73 (F): HA 5.214 5.214 4.710 0.504 RESID 73 (F): C 175.404 175.404 176.180 -0.776 RESID 73 (F): CA 59.580 59.580 59.272 0.308 RESID 73 (F): CB 40.620 40.620 39.892 0.728 RESID 73 (F): H 9.193 9.193 8.815 0.378 RESID 74 (T): N 113.842 113.842 115.555 -1.713 RESID 74 (T): HA 4.777 4.777 4.684 0.093 RESID 74 (T): C 173.551 173.551 173.535 0.016 RESID 74 (T): CA 59.580 59.580 60.877 -1.296 RESID 74 (T): CB 71.300 71.300 71.239 0.061 RESID 74 (T): H 8.894 8.894 8.765 0.129 RESID 75 (G): N 109.259 109.259 113.006 -3.747 RESID 75 (G): C 173.980 173.980 173.628 0.352 RESID 75 (G): CA 44.710 44.710 44.712 -0.002 RESID 75 (G): H 8.058 8.058 7.994 0.064 RESID 76 (E): N 116.661 116.661 119.774 -3.113 RESID 76 (E): HA 4.141 4.141 4.388 -0.247 RESID 76 (E): C 176.624 176.624 176.036 0.588 RESID 76 (E): CA 58.040 58.040 56.526 1.514 RESID 76 (E): CB 30.910 30.910 29.992 0.918 RESID 76 (E): H 8.356 8.356 8.428 -0.072 RESID 77 (N): N 118.469 118.469 118.589 -0.120 RESID 77 (N): HA 5.110 5.110 4.940 0.170 RESID 77 (N): C 176.525 176.525 173.455 3.070 RESID 77 (N): CA 52.240 52.240 52.684 -0.444 RESID 77 (N): CB 39.710 39.710 38.937 0.773 RESID 77 (N): H 8.614 8.614 8.188 0.426 RESID 78 (I): N 117.605 117.605 124.114 -6.509 RESID 78 (I): CA 59.390 59.390 56.602 2.788 RESID 78 (I): CB 41.640 41.640 37.452 4.188 RESID 78 (I): H 7.736 7.736 8.284 -0.548 RESID 79 (P): C 176.134 176.134 175.347 0.787 RESID 79 (P): CA 62.830 62.830 61.753 1.077 RESID 79 (P): CB 31.160 31.160 31.674 -0.514 RESID 80 (V): N 123.378 123.378 120.277 3.101 RESID 80 (V): CA 62.830 62.830 61.905 0.925 RESID 80 (V): CB 29.920 29.920 32.572 -2.652 RESID 80 (V): H 8.297 8.297 8.277 0.020 RESID 82 (P): C 176.169 176.169 176.572 -0.403 RESID 82 (P): CA 64.710 64.710 64.786 -0.076 RESID 82 (P): CB 31.670 31.670 31.676 -0.006 RESID 83 (H): N 121.199 121.199 114.435 6.764 RESID 83 (H): HA 4.841 4.841 4.665 0.176 RESID 83 (H): C 173.457 173.457 174.137 -0.680 RESID 83 (H): CA 54.680 54.680 56.053 -1.373 RESID 83 (H): CB 31.230 31.230 30.620 0.610 RESID 83 (H): H 10.996 10.996 8.739 2.257 RESID 84 (V): N 121.050 121.050 120.790 0.260 RESID 84 (V): HA 4.777 4.777 5.043 -0.266 RESID 84 (V): C 175.155 175.155 174.701 0.454 RESID 84 (V): CA 61.100 61.100 60.769 0.331 RESID 84 (V): CB 34.110 34.110 34.037 0.073 RESID 84 (V): H 8.058 8.058 7.735 0.323 RESID 85 (Y): N 126.195 126.195 125.100 1.095 RESID 85 (Y): HA 4.685 4.685 4.718 -0.033 RESID 85 (Y): C 179.268 179.268 177.402 1.866 RESID 85 (Y): CA 59.390 59.390 57.370 2.020 RESID 85 (Y): CB 41.270 41.270 40.253 1.017 RESID 85 (Y): H 9.136 9.136 9.109 0.027 RESID 86 (S): N 115.546 115.546 117.076 -1.530 RESID 86 (S): HA 3.935 3.935 4.146 -0.211 RESID 86 (S): C 174.309 174.309 174.313 -0.004 RESID 86 (S): CA 61.890 61.890 60.466 1.424 RESID 86 (S): CB 62.230 62.230 63.194 -0.964 RESID 86 (S): H 10.052 10.052 8.738 1.314 RESID 87 (N): N 116.470 116.470 116.182 0.288 RESID 87 (N): C 175.624 175.624 176.483 -0.859 RESID 87 (N): CA 52.340 52.340 52.359 -0.019 RESID 87 (N): CB 37.490 37.490 37.648 -0.158 RESID 87 (N): H 7.331 7.331 7.835 -0.504 RESID 88 (G): N 108.412 108.412 107.763 0.649 RESID 88 (G): C 174.247 174.247 174.339 -0.092 RESID 88 (G): CA 45.910 45.910 45.237 0.673 RESID 88 (G): H 8.737 8.737 8.296 0.441 RESID 89 (H): N 119.508 119.508 122.420 -2.912 RESID 89 (H): CA 56.300 56.300 57.583 -1.283 RESID 89 (H): CB 31.860 31.860 30.572 1.288 RESID 89 (H): H 7.494 7.494 8.735 -1.241 RESID 90 (I): HA 4.414 4.414 4.670 -0.256 RESID 90 (I): C 174.510 174.510 175.299 -0.789 RESID 90 (I): CA 58.320 58.320 59.976 -1.656 RESID 90 (I): CB 39.280 39.280 39.158 0.121 RESID 91 (C): N 123.587 123.587 129.006 -5.419 RESID 91 (C): CA 63.580 63.580 58.673 4.907 RESID 91 (C): CB 33.390 33.390 26.578 6.811 RESID 91 (C): H 7.304 7.304 8.873 -1.569 RESID 92 (L): HA 4.670 4.670 4.753 -0.083 RESID 92 (L): C 175.822 175.822 176.624 -0.802 RESID 92 (L): CA 59.460 59.460 54.736 4.724 RESID 92 (L): CB 41.420 41.420 45.755 -4.335 RESID 93 (S): N 111.707 111.707 123.426 -11.719 RESID 93 (S): HA 4.331 4.331 4.322 0.009 RESID 93 (S): C 177.433 177.433 176.031 1.402 RESID 93 (S): CA 62.150 62.150 60.615 1.535 RESID 93 (S): H 9.037 9.037 8.819 0.218 RESID 94 (I): N 118.993 118.993 121.873 -2.880 RESID 94 (I): HA 173.538 173.538 3.786 169.752 RESID 94 (I): CA 64.310 64.310 64.281 0.029 RESID 94 (I): CB 37.900 37.900 37.763 0.137 RESID 94 (I): H 7.859 7.859 8.140 -0.281 RESID 95 (L): N 113.763 113.763 117.002 -3.239 RESID 95 (L): HA 4.652 4.652 4.427 0.225 RESID 95 (L): C 178.458 178.458 177.165 1.293 RESID 95 (L): CA 55.330 55.330 55.963 -0.633 RESID 95 (L): CB 42.080 42.080 41.394 0.686 RESID 95 (L): H 7.351 7.351 7.847 -0.496 RESID 96 (T): N 109.929 109.929 112.076 -2.147 RESID 96 (T): HA 4.338 4.338 4.593 -0.255 RESID 96 (T): C 175.947 175.947 176.545 -0.598 RESID 96 (T): CA 60.960 60.960 62.537 -1.577 RESID 96 (T): CB 69.280 69.280 69.189 0.091 RESID 96 (T): H 7.794 7.794 7.868 -0.074 RESID 97 (E): N 123.314 123.314 120.891 2.423 RESID 97 (E): HA 4.317 4.317 4.142 0.175 RESID 97 (E): C 176.907 176.907 177.139 -0.232 RESID 97 (E): CA 58.680 58.680 58.841 -0.161 RESID 97 (E): CB 30.790 30.790 29.485 1.305 RESID 97 (E): H 8.913 8.913 8.497 0.416 RESID 98 (D): N 116.420 116.420 117.187 -0.767 RESID 98 (D): CA 54.190 54.190 54.012 0.178 RESID 98 (D): CB 41.500 41.500 40.895 0.605 RESID 98 (D): H 8.124 8.124 7.983 0.141 RESID 99 (W): HA 4.420 4.420 4.654 -0.234 RESID 99 (W): C 176.495 176.495 175.603 0.892 RESID 99 (W): CA 59.430 59.430 59.221 0.209 RESID 99 (W): CB 29.580 29.580 30.274 -0.694 RESID 100 (S): N 120.993 120.993 120.928 0.065 RESID 100 (S): CA 55.370 55.370 53.873 1.497 RESID 100 (S): CB 64.860 64.860 64.268 0.592 RESID 100 (S): H 5.703 5.703 7.307 -1.604 RESID 101 (P): HA 4.193 4.193 3.901 0.292 RESID 101 (P): C 175.227 175.227 176.681 -1.454 RESID 101 (P): CA 63.700 63.700 64.264 -0.564 RESID 101 (P): CB 31.420 31.420 31.741 -0.321 RESID 102 (A): N 118.668 118.668 120.076 -1.408 RESID 102 (A): HA 4.094 4.094 4.216 -0.122 RESID 102 (A): C 178.797 178.797 177.299 1.498 RESID 102 (A): CA 52.830 52.830 51.999 0.831 RESID 102 (A): CB 19.010 19.010 18.732 0.278 RESID 102 (A): H 7.290 7.290 7.350 -0.060 RESID 103 (L): N 119.365 119.365 121.183 -1.818 RESID 103 (L): CA 54.210 54.210 54.588 -0.378 RESID 103 (L): CB 41.710 41.710 42.648 -0.938 RESID 103 (L): H 7.263 7.263 7.088 0.175 RESID 104 (S): HA 4.381 4.381 4.620 -0.239 RESID 104 (S): C 175.278 175.278 175.659 -0.381 RESID 104 (S): CA 56.500 56.500 56.945 -0.445 RESID 104 (S): CB 66.770 66.770 65.428 1.342 RESID 105 (V): N 123.025 123.025 122.324 0.701 RESID 105 (V): HA 3.612 3.612 3.406 0.206 RESID 105 (V): C 179.053 179.053 177.219 1.834 RESID 105 (V): CA 68.070 68.070 66.641 1.429 RESID 105 (V): CB 31.620 31.620 30.873 0.747 RESID 105 (V): H 9.841 9.841 9.258 0.583 RESID 106 (Q): N 121.218 121.218 120.116 1.102 RESID 106 (Q): HA 3.855 3.855 3.912 -0.057 RESID 106 (Q): C 177.698 177.698 178.386 -0.688 RESID 106 (Q): CA 61.130 61.130 59.326 1.804 RESID 106 (Q): CB 28.230 28.230 28.403 -0.173 RESID 106 (Q): H 9.109 9.109 8.463 0.646 RESID 107 (S): N 115.531 115.531 116.319 -0.788 RESID 107 (S): C 177.828 177.828 176.791 1.037 RESID 107 (S): CA 62.500 62.500 62.462 0.038 RESID 107 (S): CB 62.670 62.670 62.818 -0.148 RESID 107 (S): H 8.209 8.209 8.045 0.164 RESID 108 (V): N 123.756 123.756 122.349 1.407 RESID 108 (V): HA 3.661 3.661 3.679 -0.018 RESID 108 (V): C 178.087 178.087 177.717 0.370 RESID 108 (V): CA 66.970 66.970 66.769 0.201 RESID 108 (V): CB 31.710 31.710 31.824 -0.114 RESID 108 (V): H 8.256 8.256 7.917 0.339 RESID 109 (C): N 118.175 118.175 118.119 0.056 RESID 109 (C): HA 3.935 3.935 4.151 -0.216 RESID 109 (C): C 176.918 176.918 176.990 -0.072 RESID 109 (C): CA 65.890 65.890 64.534 1.356 RESID 109 (C): CB 27.800 27.800 27.054 0.746 RESID 109 (C): H 8.781 8.781 8.178 0.603 RESID 110 (L): N 118.491 118.491 120.945 -2.454 RESID 110 (L): HA 4.110 4.110 4.033 0.077 RESID 110 (L): C 180.150 180.150 179.116 1.034 RESID 110 (L): CA 58.480 58.480 57.954 0.526 RESID 110 (L): CB 41.010 41.010 41.450 -0.440 RESID 110 (L): H 8.543 8.543 8.642 -0.099 RESID 111 (S): N 117.917 117.917 116.465 1.452 RESID 111 (S): C 177.009 177.009 176.638 0.371 RESID 111 (S): CA 63.050 63.050 62.684 0.366 RESID 111 (S): CB 62.980 62.980 62.767 0.212 RESID 111 (S): H 8.181 8.181 8.195 -0.014 RESID 112 (I): N 124.764 124.764 123.277 1.487 RESID 112 (I): HA 3.673 3.673 3.667 0.006 RESID 112 (I): C 177.441 177.441 177.951 -0.510 RESID 112 (I): CA 65.430 65.430 65.274 0.156 RESID 112 (I): CB 37.950 37.950 37.888 0.062 RESID 112 (I): H 8.249 8.249 8.018 0.231 RESID 113 (I): N 121.123 121.123 120.284 0.839 RESID 113 (I): HA 3.596 3.596 3.538 0.058 RESID 113 (I): C 179.525 179.525 178.219 1.306 RESID 113 (I): CA 66.260 66.260 65.467 0.793 RESID 113 (I): CB 38.780 38.780 37.700 1.079 RESID 113 (I): H 8.415 8.415 8.213 0.202 RESID 114 (S): N 115.247 115.247 115.312 -0.065 RESID 114 (S): HA 4.300 4.300 4.158 0.142 RESID 114 (S): C 176.915 176.915 176.499 0.416 RESID 114 (S): CA 61.510 61.510 61.825 -0.315 RESID 114 (S): CB 62.990 62.990 63.169 -0.179 RESID 114 (S): H 8.241 8.241 8.022 0.219 RESID 115 (M): N 122.921 122.921 122.178 0.743 RESID 115 (M): C 179.552 179.552 178.890 0.662 RESID 115 (M): CA 59.030 59.030 59.289 -0.259 RESID 115 (M): CB 33.040 33.040 32.520 0.520 RESID 115 (M): H 8.216 8.216 8.153 0.063 RESID 116 (L): N 120.553 120.553 117.044 3.509 RESID 116 (L): HA 4.077 4.077 4.031 0.046 RESID 116 (L): C 179.264 179.264 178.026 1.238 RESID 116 (L): CA 58.770 58.770 57.162 1.608 RESID 116 (L): CB 40.630 40.630 41.428 -0.798 RESID 116 (L): H 7.981 7.981 7.698 0.283 RESID 117 (S): N 114.100 114.100 111.626 2.474 RESID 117 (S): HA 4.342 4.342 4.625 -0.283 RESID 117 (S): C 175.042 175.042 176.088 -1.046 RESID 117 (S): CA 61.700 61.700 59.813 1.887 RESID 117 (S): CB 63.120 63.120 64.766 -1.647 RESID 117 (S): H 8.467 8.467 7.918 0.549 RESID 118 (S): N 113.628 113.628 117.977 -4.349 RESID 118 (S): HA 4.485 4.485 4.507 -0.022 RESID 118 (S): C 174.142 174.142 175.464 -1.322 RESID 118 (S): CA 59.000 59.000 60.322 -1.322 RESID 118 (S): CB 64.040 64.040 64.269 -0.229 RESID 118 (S): H 8.037 8.037 8.651 -0.614 RESID 119 (C): N 122.293 122.293 120.972 1.321 RESID 119 (C): CA 59.190 59.190 58.349 0.841 RESID 119 (C): CB 28.270 28.270 28.438 -0.168 RESID 119 (C): H 7.250 7.250 8.086 -0.836 RESID 120 (K): HA 4.540 4.540 3.973 0.567 RESID 120 (K): C 176.345 176.345 176.053 0.292 RESID 120 (K): CA 65.050 65.050 57.445 7.605 RESID 120 (K): CB 33.550 33.550 32.430 1.120 RESID 121 (E): N 120.936 120.936 119.955 0.981 RESID 121 (E): HA 4.229 4.229 4.299 -0.070 RESID 121 (E): C 174.053 174.053 176.353 -2.300 RESID 121 (E): CA 56.190 56.190 56.073 0.117 RESID 121 (E): CB 32.690 32.690 29.987 2.703 RESID 121 (E): H 7.700 7.700 8.054 -0.354 RESID 122 (K): N 127.472 127.472 124.482 2.990 RESID 122 (K): HA 3.862 3.862 4.292 -0.430 RESID 122 (K): C 174.440 174.440 176.808 -2.368 RESID 122 (K): CA 58.280 58.280 56.068 2.212 RESID 122 (K): CB 32.410 32.410 32.762 -0.352 RESID 122 (K): H 8.890 8.890 8.613 0.277 RESID 123 (R): N 123.268 123.268 121.963 1.305 RESID 123 (R): HA 4.270 4.270 4.264 0.006 RESID 123 (R): C 172.653 172.653 175.950 -3.297 RESID 123 (R): CA 54.580 54.580 56.028 -1.448 RESID 123 (R): CB 32.230 32.230 30.755 1.475 RESID 123 (R): H 6.841 6.841 7.674 -0.833 RESID 124 (R): N 116.787 116.787 125.995 -9.208 RESID 124 (R): CA 54.710 54.710 53.520 1.190 RESID 124 (R): CB 29.080 29.080 29.372 -0.291 RESID 124 (R): H 8.044 8.044 8.376 -0.332 RESID 126 (P): CA 64.800 64.800 64.995 -0.195 RESID 126 (P): CB 31.780 31.780 31.702 0.078 RESID 127 (D): N 115.165 115.165 112.844 2.321 RESID 127 (D): HA 5.124 5.124 4.743 0.381 RESID 127 (D): C 172.871 172.871 176.585 -3.714 RESID 127 (D): CA 52.670 52.670 52.289 0.381 RESID 127 (D): CB 39.140 39.140 39.080 0.060 RESID 127 (D): H 8.711 8.711 8.421 0.289 RESID 128 (N): N 127.858 127.858 120.387 7.471 RESID 128 (N): CA 56.480 56.480 56.808 -0.328 RESID 128 (N): CB 38.560 38.560 38.862 -0.302 RESID 128 (N): H 8.502 8.502 8.210 0.292 RESID 129 (S): C 176.346 176.346 176.495 -0.149 RESID 129 (S): CA 62.330 62.330 60.955 1.375 RESID 130 (F): N 121.897 121.897 124.591 -2.694 RESID 130 (F): HA 4.120 4.120 4.213 -0.093 RESID 130 (F): C 177.740 177.740 177.185 0.555 RESID 130 (F): CA 60.960 60.960 60.941 0.019 RESID 130 (F): CB 39.760 39.760 39.067 0.693 RESID 130 (F): H 8.022 8.022 7.831 0.191 RESID 131 (Y): N 122.173 122.173 121.417 0.756 RESID 131 (Y): HA 3.746 3.746 4.078 -0.332 RESID 131 (Y): C 178.140 178.140 177.414 0.726 RESID 131 (Y): CA 62.290 62.290 61.447 0.843 RESID 131 (Y): CB 39.540 39.540 38.560 0.980 RESID 131 (Y): H 8.871 8.871 8.593 0.278 RESID 132 (V): N 116.993 116.993 117.528 -0.535 RESID 132 (V): C 178.082 178.082 178.582 -0.500 RESID 132 (V): CA 66.330 66.330 66.156 0.174 RESID 132 (V): CB 31.450 31.450 31.492 -0.042 RESID 132 (V): H 8.551 8.551 8.126 0.425 RESID 133 (R): N 118.860 118.860 119.301 -0.441 RESID 133 (R): CA 58.980 58.980 58.883 0.097 RESID 133 (R): CB 30.250 30.250 30.405 -0.155 RESID 133 (R): H 7.545 7.545 8.179 -0.634 RESID 134 (T): CA 62.280 62.280 60.146 2.134 RESID 134 (T): CB 69.790 69.790 68.457 1.333 RESID 135 (C): N 125.959 125.959 122.794 3.165 RESID 135 (C): CA 59.760 59.760 60.221 -0.461 RESID 135 (C): CB 39.010 39.010 27.128 11.882 RESID 135 (C): H 7.881 7.881 7.295 0.586 RESID 136 (N): HA 4.010 4.010 4.777 -0.767 RESID 136 (N): C 177.768 177.768 174.251 3.517 RESID 136 (N): CA 54.160 54.160 52.627 1.533 RESID 136 (N): CB 38.470 38.470 39.815 -1.345 RESID 137 (K): N 119.224 119.224 121.117 -1.893 RESID 137 (K): HA 4.196 4.196 4.137 0.059 RESID 137 (K): C 176.185 176.185 175.856 0.329 RESID 137 (K): CA 56.980 56.980 56.596 0.384 RESID 137 (K): CB 32.870 32.870 32.730 0.140 RESID 137 (K): H 7.678 7.678 8.442 -0.764 RESID 138 (N): N 117.174 117.174 124.423 -7.249 RESID 138 (N): CA 51.530 51.530 51.601 -0.071 RESID 138 (N): CB 38.940 38.940 38.492 0.448 RESID 138 (N): H 7.969 7.969 8.503 -0.534 RESID 139 (P): HA 4.398 4.398 4.503 -0.105 RESID 139 (P): C 177.335 177.335 176.087 1.248 RESID 139 (P): CA 63.850 63.850 62.721 1.129 RESID 139 (P): CB 32.110 32.110 32.401 -0.291 RESID 140 (K): N 118.218 118.218 122.109 -3.891 RESID 140 (K): HA 32.650 32.650 4.172 28.478 RESID 140 (K): C 176.564 176.564 176.747 -0.183 RESID 140 (K): CA 56.990 56.990 56.454 0.536 RESID 140 (K): H 8.108 8.108 8.367 -0.259 RESID 141 (K): N 119.276 119.276 125.427 -6.151 RESID 141 (K): C 177.924 177.924 176.709 1.215 RESID 141 (K): CA 56.100 56.100 56.184 -0.084 RESID 141 (K): CB 29.780 29.780 33.130 -3.350 RESID 141 (K): H 8.135 8.135 8.424 -0.289 RESID 142 (T): N 115.380 115.380 119.568 -4.188 RESID 142 (T): CA 61.850 61.850 62.593 -0.743 RESID 142 (T): CB 69.660 69.660 69.820 -0.160 RESID 142 (T): H 8.030 8.030 8.621 -0.591 RESID 143 (K): C 178.955 178.955 176.289 2.666 RESID 144 (W): N 120.470 120.470 123.304 -2.834 RESID 144 (W): C 176.557 176.557 176.088 0.469 RESID 144 (W): CA 57.870 57.870 57.818 0.052 RESID 144 (W): CB 33.000 33.000 29.938 3.062 RESID 144 (W): H 8.094 8.094 7.748 0.346 RESID 145 (W): N 120.330 120.330 130.603 -10.273 RESID 145 (W): CA 57.120 57.120 55.877 1.242 RESID 145 (W): CB 32.850 32.850 30.520 2.330 RESID 145 (W): H 8.488 8.488 7.995 0.493 RESID 146 (Y): C 174.706 174.706 174.477 0.229 RESID 146 (Y): CA 57.430 57.430 57.708 -0.278 RESID 146 (Y): CB 38.740 38.740 38.784 -0.044 RESID 147 (H): N 121.604 121.604 125.221 -3.617 RESID 147 (H): HA 4.186 4.186 4.141 0.045 RESID 147 (H): C 176.874 176.874 174.297 2.577 RESID 147 (H): CA 56.240 56.240 56.563 -0.323 RESID 147 (H): CB 31.200 31.200 29.570 1.631 RESID 147 (H): H 7.886 7.886 7.572 0.314 RESID 148 (D): N 122.629 122.629 126.472 -3.843 RESID 148 (D): HA 4.544 4.544 4.424 0.120 RESID 148 (D): C 175.661 175.661 175.682 -0.021 RESID 148 (D): CA 54.180 54.180 54.343 -0.163 RESID 148 (D): CB 41.680 41.680 41.196 0.484 RESID 148 (D): H 8.109 8.109 7.914 0.195 RESID 149 (D): N 121.321 121.321 121.075 0.246 RESID 149 (D): HA 4.654 4.654 4.518 0.136 RESID 149 (D): C 176.551 176.551 176.716 -0.165 RESID 149 (D): CA 54.610 54.610 55.245 -0.635 RESID 149 (D): CB 41.360 41.360 41.245 0.115 RESID 149 (D): H 8.395 8.395 8.572 -0.177 RESID 150 (T): N 113.450 113.450 113.365 0.085 RESID 150 (T): HA 4.296 4.296 4.379 -0.083 RESID 150 (T): C 173.994 173.994 174.996 -1.002 RESID 150 (T): CA 62.310 62.310 62.697 -0.387 RESID 150 (T): CB 69.870 69.870 69.283 0.587 RESID 150 (T): H 8.259 8.259 8.291 -0.032 N HA C CA CB H RESID 7 (R): -0.538 0.069 -0.430 0.433 -1.081 0.581 RESID 8 (L): 0.386 0.019 0.124 0.394 0.685 0.393 RESID 9 (Q): -1.857 0.086 0.449 0.582 0.362 -0.379 RESID 10 (K): -0.306 0.119 0.886 -0.248 0.134 -0.543 RESID 11 (E): 0.465 0.080 -0.181 1.487 0.845 0.500 RESID 12 (L): 2.541 ----- -0.587 0.206 -0.465 0.309 RESID 13 (L): 0.345 0.089 0.420 0.184 0.584 -0.720 RESID 14 (A): -1.836 0.130 -3.524 -0.073 -0.356 -0.613 RESID 15 (L): 2.309 ----- ----- 1.590 0.570 -0.554 RESID 16 (Q): -4.284 -0.079 -0.306 0.096 1.389 -0.153 RESID 17 (N): -2.339 0.053 -0.216 -0.146 0.576 0.020 RESID 18 (D): 0.926 ----- ----- 1.328 -0.581 0.272 RESID 21 (P): ----- 0.039 0.378 -0.397 -0.002 ----- RESID 22 (G): -0.115 ----- 0.690 0.719 ----- -0.085 RESID 23 (M): -1.912 0.516 0.891 0.675 1.134 -0.079 RESID 24 (T): -11.119 -0.037 -0.560 -1.087 1.974 -0.377 RESID 25 (L): -1.748 -0.333 -0.653 1.583 0.762 0.479 RESID 26 (N): 3.610 ----- -0.627 2.396 0.185 0.332 RESID 27 (E): -13.748 ----- ----- -0.093 ----- -0.963 RESID 30 (V): ----- ----- 0.871 -6.248 -1.816 ----- RESID 31 (Q): -0.335 ----- ----- 0.010 0.463 -0.996 RESID 34 (I): ----- 0.649 1.902 -7.459 4.094 ----- RESID 35 (T): -1.243 ----- ----- -2.402 -0.188 0.227 RESID 36 (Q): ----- 1.092 -0.961 -0.502 2.249 ----- RESID 37 (W): -7.085 0.536 1.059 -1.471 1.696 0.452 RESID 38 (I): -7.969 0.501 ----- -2.002 0.558 0.074 RESID 39 (V): 0.248 -0.514 0.421 0.819 0.771 0.196 RESID 40 (D): 0.144 0.010 0.304 1.581 0.337 0.349 RESID 41 (M): -5.277 -0.025 -1.224 0.224 1.683 -0.445 RESID 42 (E): -1.524 -0.089 -0.231 -1.223 0.611 0.100 RESID 43 (G): 2.169 ----- 0.522 0.786 ----- 0.360 RESID 44 (A): 6.396 ----- ----- 1.172 -0.045 0.426 RESID 45 (P): ----- 0.161 0.081 -1.083 0.499 ----- RESID 46 (G): -2.274 ----- -0.155 0.571 ----- -0.166 RESID 47 (T): -4.298 0.148 0.025 0.589 1.495 -0.150 RESID 48 (L): -1.201 -0.077 -1.257 -0.204 0.516 0.154 RESID 49 (Y): -1.104 -0.205 -1.402 -0.833 -0.817 -0.680 RESID 50 (E): 0.706 -0.658 -0.107 -0.073 0.275 -0.620 RESID 51 (G): 1.035 ----- -0.498 0.534 ----- 0.152 RESID 52 (E): -1.723 -0.412 ----- 0.842 1.123 -0.193 RESID 53 (K): -1.777 -0.392 0.389 0.034 -1.043 0.074 RESID 54 (F): -0.608 0.656 0.796 -2.141 0.904 -0.038 RESID 55 (Q): -0.881 -0.143 -1.368 0.969 3.362 0.868 RESID 56 (L): 2.842 -0.485 0.501 0.003 1.083 0.316 RESID 57 (L): 4.161 -0.003 -0.016 0.416 -0.454 0.162 RESID 58 (F): -3.021 -0.190 -0.959 -0.631 2.645 -0.083 RESID 59 (K): -3.105 -0.005 -0.365 -0.003 2.042 0.111 RESID 60 (F): -0.435 -0.187 -1.309 -0.526 1.238 0.253 RESID 61 (S): -0.713 ----- -1.605 -0.449 1.871 -0.634 RESID 62 (S): -3.008 ----- ----- 1.288 ----- -0.637 RESID 63 (R): ----- -0.001 -1.262 2.316 -0.729 ----- RESID 64 (Y): -3.942 ----- ----- 1.218 -1.020 -0.569 RESID 65 (P): ----- -0.315 -1.500 0.849 2.682 ----- RESID 66 (F): 4.830 -0.068 1.005 0.499 -1.320 0.380 RESID 67 (D): -0.271 -0.762 ----- -47.733 -6.990 -1.075 RESID 68 (S): 5.092 ----- ----- 0.693 -0.308 0.202 RESID 69 (P): ----- -0.005 ----- -0.072 0.083 ----- RESID 70 (Q): -0.975 ----- ----- -0.258 1.103 -0.095 RESID 71 (V): ----- 0.157 ----- -0.929 0.541 ----- RESID 72 (M): -1.969 -0.092 -0.034 0.560 -1.655 0.093 RESID 73 (F): 0.006 0.504 -0.776 0.308 0.728 0.378 RESID 74 (T): -1.713 0.093 0.016 -1.296 0.061 0.129 RESID 75 (G): -3.747 ----- 0.352 -0.002 ----- 0.064 RESID 76 (E): -3.113 -0.247 0.588 1.514 0.918 -0.072 RESID 77 (N): -0.120 0.170 3.070 -0.444 0.773 0.426 RESID 78 (I): -6.509 ----- ----- 2.788 4.188 -0.548 RESID 79 (P): ----- ----- 0.787 1.077 -0.514 ----- RESID 80 (V): 3.101 ----- ----- 0.925 -2.652 0.020 RESID 82 (P): ----- ----- -0.403 -0.076 -0.006 ----- RESID 83 (H): 6.764 0.176 -0.680 -1.373 0.610 2.257 RESID 84 (V): 0.260 -0.266 0.454 0.331 0.073 0.323 RESID 85 (Y): 1.095 -0.033 1.866 2.020 1.017 0.027 RESID 86 (S): -1.530 -0.211 -0.004 1.424 -0.964 1.314 RESID 87 (N): 0.288 ----- -0.859 -0.019 -0.158 -0.504 RESID 88 (G): 0.649 ----- -0.092 0.673 ----- 0.441 RESID 89 (H): -2.912 ----- ----- -1.283 1.288 -1.241 RESID 90 (I): ----- -0.256 -0.789 -1.656 0.121 ----- RESID 91 (C): -5.419 ----- ----- 4.907 6.811 -1.569 RESID 92 (L): ----- -0.083 -0.802 4.724 -4.335 ----- RESID 93 (S): -11.719 0.009 1.402 1.535 ----- 0.218 RESID 94 (I): -2.880 169.752 ----- 0.029 0.137 -0.281 RESID 95 (L): -3.239 0.225 1.293 -0.633 0.686 -0.496 RESID 96 (T): -2.147 -0.255 -0.598 -1.577 0.091 -0.074 RESID 97 (E): 2.423 0.175 -0.232 -0.161 1.305 0.416 RESID 98 (D): -0.767 ----- ----- 0.178 0.605 0.141 RESID 99 (W): ----- -0.234 0.892 0.209 -0.694 ----- RESID 100 (S): 0.065 ----- ----- 1.497 0.592 -1.604 RESID 101 (P): ----- 0.292 -1.454 -0.564 -0.321 ----- RESID 102 (A): -1.408 -0.122 1.498 0.831 0.278 -0.060 RESID 103 (L): -1.818 ----- ----- -0.378 -0.938 0.175 RESID 104 (S): ----- -0.239 -0.381 -0.445 1.342 ----- RESID 105 (V): 0.701 0.206 1.834 1.429 0.747 0.583 RESID 106 (Q): 1.102 -0.057 -0.688 1.804 -0.173 0.646 RESID 107 (S): -0.788 ----- 1.037 0.038 -0.148 0.164 RESID 108 (V): 1.407 -0.018 0.370 0.201 -0.114 0.339 RESID 109 (C): 0.056 -0.216 -0.072 1.356 0.746 0.603 RESID 110 (L): -2.454 0.077 1.034 0.526 -0.440 -0.099 RESID 111 (S): 1.452 ----- 0.371 0.366 0.212 -0.014 RESID 112 (I): 1.487 0.006 -0.510 0.156 0.062 0.231 RESID 113 (I): 0.839 0.058 1.306 0.793 1.079 0.202 RESID 114 (S): -0.065 0.142 0.416 -0.315 -0.179 0.219 RESID 115 (M): 0.743 ----- 0.662 -0.259 0.520 0.063 RESID 116 (L): 3.509 0.046 1.238 1.608 -0.798 0.283 RESID 117 (S): 2.474 -0.283 -1.046 1.887 -1.647 0.549 RESID 118 (S): -4.349 -0.022 -1.322 -1.322 -0.229 -0.614 RESID 119 (C): 1.321 ----- ----- 0.841 -0.168 -0.836 RESID 120 (K): ----- 0.567 0.292 7.605 1.120 ----- RESID 121 (E): 0.981 -0.070 -2.300 0.117 2.703 -0.354 RESID 122 (K): 2.990 -0.430 -2.368 2.212 -0.352 0.277 RESID 123 (R): 1.305 0.006 -3.297 -1.448 1.475 -0.833 RESID 124 (R): -9.208 ----- ----- 1.190 -0.291 -0.332 RESID 126 (P): ----- ----- ----- -0.195 0.078 ----- RESID 127 (D): 2.321 0.381 -3.714 0.381 0.060 0.289 RESID 128 (N): 7.471 ----- ----- -0.328 -0.302 0.292 RESID 129 (S): ----- ----- -0.149 1.375 ----- ----- RESID 130 (F): -2.694 -0.093 0.555 0.019 0.693 0.191 RESID 131 (Y): 0.756 -0.332 0.726 0.843 0.980 0.278 RESID 132 (V): -0.535 ----- -0.500 0.174 -0.042 0.425 RESID 133 (R): -0.441 ----- ----- 0.097 -0.155 -0.634 RESID 134 (T): ----- ----- ----- 2.134 1.333 ----- RESID 135 (C): 3.165 ----- ----- -0.461 11.882 0.586 RESID 136 (N): ----- -0.767 3.517 1.533 -1.345 ----- RESID 137 (K): -1.893 0.059 0.329 0.384 0.140 -0.764 RESID 138 (N): -7.249 ----- ----- -0.071 0.448 -0.534 RESID 139 (P): ----- -0.105 1.248 1.129 -0.291 ----- RESID 140 (K): -3.891 28.478 -0.183 0.536 ----- -0.259 RESID 141 (K): -6.151 ----- 1.215 -0.084 -3.350 -0.289 RESID 142 (T): -4.188 ----- ----- -0.743 -0.160 -0.591 RESID 143 (K): ----- ----- 2.666 ----- ----- ----- RESID 144 (W): -2.834 ----- 0.469 0.052 3.062 0.346 RESID 145 (W): -10.273 ----- ----- 1.242 2.330 0.493 RESID 146 (Y): ----- ----- 0.229 -0.278 -0.044 ----- RESID 147 (H): -3.617 0.045 2.577 -0.323 1.631 0.314 RESID 148 (D): -3.843 0.120 -0.021 -0.163 0.484 0.195 RESID 149 (D): 0.246 0.136 -0.165 -0.635 0.115 -0.177 RESID 150 (T): 0.085 -0.083 -1.002 -0.387 0.587 -0.032 DATA CS_STAT_INFO N RMS: 3.737 ppm Count: 112 Average Difference: 1.078 +/- 3.595 ppm DATA CS_STAT_INFO HA RMS: 17.756 ppm Count: 94 Average Difference: -2.106 +/- 17.725 ppm DATA CS_STAT_INFO C RMS: 1.213 ppm Count: 104 Average Difference: 0.015 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 4.385 ppm Count: 136 Average Difference: 0.092 +/- 4.401 ppm DATA CS_STAT_INFO CB RMS: 1.874 ppm Count: 125 Average Difference: -0.462 +/- 1.824 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 112 Average Difference: 0.017 +/- 0.541 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.274 0.020 RESID 6 (K): C 176.970 176.970 179.030 -2.060 RESID 6 (K): CA 58.370 58.370 59.591 -1.221 RESID 6 (K): CB 32.480 32.480 32.311 0.169 RESID 7 (R): N 119.704 119.704 120.309 -0.605 RESID 7 (R): HA 4.198 4.198 4.109 0.089 RESID 7 (R): C 178.270 178.270 178.611 -0.341 RESID 7 (R): CA 59.030 59.030 59.383 -0.353 RESID 7 (R): CB 28.560 28.560 30.290 -1.730 RESID 7 (R): H 8.599 8.599 7.993 0.606 RESID 8 (L): N 119.704 119.704 120.718 -1.014 RESID 8 (L): HA 4.090 4.090 4.151 -0.061 RESID 8 (L): C 178.980 178.980 178.550 0.430 RESID 8 (L): CA 58.290 58.290 58.209 0.081 RESID 8 (L): CB 42.060 42.060 41.723 0.337 RESID 8 (L): H 8.599 8.599 8.394 0.205 RESID 9 (Q): N 117.512 117.512 117.926 -0.414 RESID 9 (Q): HA 4.037 4.037 3.824 0.213 RESID 9 (Q): C 178.610 178.610 178.601 0.009 RESID 9 (Q): CA 59.310 59.310 59.457 -0.147 RESID 9 (Q): CB 28.480 28.480 28.441 0.039 RESID 9 (Q): H 8.066 8.066 8.328 -0.262 RESID 10 (K): N 119.556 119.556 120.009 -0.453 RESID 10 (K): HA 4.080 4.080 3.965 0.115 RESID 10 (K): C 180.040 180.040 179.207 0.833 RESID 10 (K): CA 59.680 59.680 59.811 -0.131 RESID 10 (K): CB 32.460 32.460 32.308 0.152 RESID 10 (K): H 7.678 7.678 8.231 -0.553 RESID 11 (E): N 120.347 120.347 119.896 0.451 RESID 11 (E): HA 4.176 4.176 4.037 0.139 RESID 11 (E): C 178.770 178.770 178.916 -0.146 RESID 11 (E): CA 61.040 61.040 59.505 1.535 RESID 11 (E): CB 30.660 30.660 29.697 0.963 RESID 11 (E): H 8.533 8.533 8.245 0.288 RESID 12 (L): N 123.285 123.285 120.521 2.764 RESID 12 (L): C 178.570 178.570 179.193 -0.623 RESID 12 (L): CA 58.120 58.120 57.948 0.172 RESID 12 (L): CB 41.080 41.080 41.738 -0.658 RESID 12 (L): H 8.685 8.685 8.430 0.255 RESID 13 (L): N 118.881 118.881 118.237 0.644 RESID 13 (L): HA 3.997 3.997 3.950 0.047 RESID 13 (L): C 179.260 179.260 178.811 0.449 RESID 13 (L): CA 57.900 57.900 57.445 0.455 RESID 13 (L): CB 41.890 41.890 41.332 0.558 RESID 13 (L): H 7.588 7.588 8.222 -0.634 RESID 14 (A): N 120.667 120.667 122.747 -2.080 RESID 14 (A): HA 4.190 4.190 4.046 0.144 RESID 14 (A): C 176.270 176.270 179.668 -3.398 RESID 14 (A): CA 55.190 55.190 55.277 -0.087 RESID 14 (A): CB 18.030 18.030 18.383 -0.353 RESID 14 (A): H 7.617 7.617 8.313 -0.696 RESID 15 (L): N 119.965 119.965 117.138 2.827 RESID 15 (L): CA 57.450 57.450 55.395 2.055 RESID 15 (L): CB 42.260 42.260 41.481 0.779 RESID 15 (L): H 7.726 7.726 8.055 -0.329 RESID 16 (Q): N 115.381 115.381 119.602 -4.221 RESID 16 (Q): HA 3.978 3.978 4.026 -0.048 RESID 16 (Q): C 177.950 177.950 178.112 -0.162 RESID 16 (Q): CA 58.460 58.460 58.296 0.164 RESID 16 (Q): CB 29.790 29.790 28.517 1.274 RESID 16 (Q): H 8.028 8.028 8.118 -0.090 RESID 17 (N): N 114.975 114.975 117.246 -2.271 RESID 17 (N): HA 4.630 4.630 4.577 0.053 RESID 17 (N): C 175.303 175.303 175.481 -0.178 RESID 17 (N): CA 54.880 54.880 54.987 -0.107 RESID 17 (N): CB 39.850 39.850 39.301 0.549 RESID 17 (N): H 8.136 8.136 8.112 0.024 RESID 18 (D): N 119.698 119.698 118.719 0.979 RESID 18 (D): CA 52.460 52.460 51.156 1.304 RESID 18 (D): CB 41.510 41.510 42.085 -0.575 RESID 18 (D): H 8.218 8.218 7.925 0.293 RESID 21 (P): HA 4.315 4.315 4.326 -0.011 RESID 21 (P): C 177.867 177.867 177.598 0.269 RESID 21 (P): CA 63.820 63.820 64.068 -0.248 RESID 21 (P): CB 31.570 31.570 31.727 -0.157 RESID 22 (G): N 111.293 111.293 111.727 -0.434 RESID 22 (G): C 174.342 174.342 173.522 0.820 RESID 22 (G): CA 45.990 45.990 45.154 0.836 RESID 22 (G): H 8.506 8.506 8.725 -0.219 RESID 23 (M): N 118.966 118.966 120.352 -1.386 RESID 23 (M): HA 5.699 5.699 5.451 0.248 RESID 23 (M): C 175.386 175.386 174.444 0.942 RESID 23 (M): CA 55.270 55.270 54.579 0.691 RESID 23 (M): CB 35.890 35.890 36.066 -0.176 RESID 23 (M): H 8.017 8.017 8.014 0.003 RESID 24 (T): N 112.647 112.647 122.967 -10.320 RESID 24 (T): HA 4.596 4.596 4.654 -0.058 RESID 24 (T): C 173.407 173.407 172.959 0.448 RESID 24 (T): CA 60.850 60.850 61.580 -0.730 RESID 24 (T): CB 72.360 72.360 70.820 1.540 RESID 24 (T): H 8.565 8.565 8.884 -0.319 RESID 25 (L): N 126.920 126.920 129.004 -2.084 RESID 25 (L): HA 4.296 4.296 4.533 -0.237 RESID 25 (L): C 175.624 175.624 175.234 0.390 RESID 25 (L): CA 56.170 56.170 54.611 1.559 RESID 25 (L): CB 42.710 42.710 42.856 -0.146 RESID 25 (L): H 9.189 9.189 8.700 0.489 RESID 26 (N): N 127.108 127.108 125.979 1.129 RESID 26 (N): C 173.783 173.783 174.124 -0.341 RESID 26 (N): CA 54.100 54.100 51.413 2.687 RESID 26 (N): CB 40.370 40.370 40.663 -0.293 RESID 26 (N): H 9.000 9.000 8.740 0.260 RESID 27 (E): N 108.990 108.990 126.051 -17.061 RESID 27 (E): CA 56.610 56.610 57.602 -0.993 RESID 27 (E): H 7.631 7.631 8.767 -1.136 RESID 30 (V): C 177.011 177.011 176.643 0.368 RESID 30 (V): CA 55.230 55.230 60.332 -5.102 RESID 30 (V): CB 30.860 30.860 35.245 -4.385 RESID 31 (Q): N 125.960 125.960 122.752 3.208 RESID 31 (Q): CA 58.430 58.430 58.178 0.252 RESID 31 (Q): CB 29.130 29.130 28.099 1.031 RESID 31 (Q): H 7.880 7.880 8.889 -1.009 RESID 34 (I): HA 4.660 4.660 4.398 0.262 RESID 34 (I): C 178.642 178.642 174.714 3.928 RESID 34 (I): CA 54.970 54.970 59.938 -4.968 RESID 34 (I): CB 42.000 42.000 41.548 0.452 RESID 35 (T): N 110.980 110.980 118.285 -7.305 RESID 35 (T): CA 61.070 61.070 62.557 -1.487 RESID 35 (T): CB 69.090 69.090 67.346 1.744 RESID 35 (T): H 7.825 7.825 8.758 -0.933 RESID 36 (Q): HA 5.624 5.624 5.454 0.170 RESID 36 (Q): C 174.178 174.178 175.228 -1.050 RESID 36 (Q): CA 55.090 55.090 54.417 0.673 RESID 36 (Q): CB 32.290 32.290 33.021 -0.731 RESID 37 (W): N 123.942 123.942 119.928 4.014 RESID 37 (W): HA 5.576 5.576 5.063 0.513 RESID 37 (W): C 174.959 174.959 173.210 1.749 RESID 37 (W): CA 53.630 53.630 56.440 -2.810 RESID 37 (W): CB 32.950 32.950 31.368 1.582 RESID 37 (W): H 9.242 9.242 8.643 0.599 RESID 38 (I): N 121.559 121.559 120.255 1.304 RESID 38 (I): HA 5.279 5.279 5.221 0.058 RESID 38 (I): CA 59.430 59.430 59.873 -0.443 RESID 38 (I): CB 39.240 39.240 40.990 -1.750 RESID 38 (I): H 8.778 8.778 8.687 0.091 RESID 39 (V): N 128.719 128.719 127.664 1.055 RESID 39 (V): HA 4.581 4.581 4.980 -0.399 RESID 39 (V): C 175.175 175.175 175.211 -0.036 RESID 39 (V): CA 61.250 61.250 60.545 0.705 RESID 39 (V): CB 35.850 35.850 34.249 1.601 RESID 39 (V): H 9.533 9.533 9.203 0.330 RESID 40 (D): N 128.451 128.451 128.871 -0.420 RESID 40 (D): HA 5.218 5.218 4.968 0.250 RESID 40 (D): C 175.157 175.157 174.878 0.279 RESID 40 (D): CA 55.310 55.310 54.303 1.007 RESID 40 (D): CB 42.500 42.500 42.726 -0.226 RESID 40 (D): H 9.165 9.165 8.806 0.358 RESID 41 (M): N 120.544 120.544 123.049 -2.505 RESID 41 (M): HA 5.467 5.467 5.527 -0.060 RESID 41 (M): C 173.590 173.590 174.168 -0.578 RESID 41 (M): CA 54.610 54.610 54.432 0.178 RESID 41 (M): CB 37.490 37.490 37.206 0.284 RESID 41 (M): H 8.756 8.756 8.785 -0.029 RESID 42 (E): N 125.740 125.740 127.398 -1.658 RESID 42 (E): HA 5.010 5.010 5.410 -0.400 RESID 42 (E): C 177.323 177.323 177.046 0.277 RESID 42 (E): CA 54.480 54.480 54.298 0.182 RESID 42 (E): CB 32.260 32.260 33.263 -1.003 RESID 42 (E): H 8.706 8.706 8.548 0.158 RESID 43 (G): N 111.314 111.314 113.003 -1.689 RESID 43 (G): C 174.121 174.121 173.544 0.577 RESID 43 (G): CA 45.390 45.390 44.991 0.399 RESID 43 (G): H 8.917 8.917 8.768 0.149 RESID 44 (A): N 128.665 128.665 126.280 2.385 RESID 44 (A): CA 51.060 51.060 50.347 0.713 RESID 44 (A): CB 18.470 18.470 18.690 -0.220 RESID 44 (A): H 8.918 8.918 8.618 0.300 RESID 45 (P): HA 4.300 4.300 4.128 0.172 RESID 45 (P): C 177.598 177.598 177.556 0.042 RESID 45 (P): CA 63.410 63.410 64.545 -1.135 RESID 45 (P): CB 31.790 31.790 31.295 0.495 RESID 46 (G): N 111.319 111.319 113.307 -1.988 RESID 46 (G): C 174.290 174.290 174.712 -0.422 RESID 46 (G): CA 45.910 45.910 45.261 0.649 RESID 46 (G): H 9.449 9.449 9.322 0.127 RESID 47 (T): N 107.981 107.981 112.344 -4.363 RESID 47 (T): HA 4.801 4.801 4.582 0.219 RESID 47 (T): C 176.158 176.158 175.937 0.221 RESID 47 (T): CA 60.380 60.380 60.107 0.273 RESID 47 (T): CB 73.420 73.420 71.214 2.206 RESID 47 (T): H 7.426 7.426 7.487 -0.061 RESID 48 (L): N 119.132 119.132 120.520 -1.388 RESID 48 (L): HA 4.057 4.057 4.110 -0.053 RESID 48 (L): C 175.907 175.907 177.112 -1.205 RESID 48 (L): CA 56.490 56.490 56.702 -0.211 RESID 48 (L): CB 41.620 41.620 41.228 0.392 RESID 48 (L): H 8.966 8.966 8.874 0.092 RESID 49 (Y): N 113.649 113.649 114.744 -1.095 RESID 49 (Y): HA 4.825 4.825 5.046 -0.221 RESID 49 (Y): C 174.634 174.634 175.631 -0.997 RESID 49 (Y): CA 56.110 56.110 56.121 -0.011 RESID 49 (Y): CB 38.390 38.390 38.744 -0.354 RESID 49 (Y): H 7.205 7.205 7.736 -0.531 RESID 50 (E): N 122.006 122.006 122.464 -0.458 RESID 50 (E): HA 3.477 3.477 4.160 -0.683 RESID 50 (E): C 177.182 177.182 177.779 -0.597 RESID 50 (E): CA 58.100 58.100 58.101 -0.001 RESID 50 (E): CB 30.040 30.040 28.737 1.303 RESID 50 (E): H 6.934 6.934 7.605 -0.671 RESID 51 (G): N 115.165 115.165 115.755 -0.590 RESID 51 (G): C 173.997 173.997 174.321 -0.324 RESID 51 (G): CA 45.500 45.500 44.990 0.510 RESID 51 (G): H 8.752 8.752 8.732 0.020 RESID 52 (E): N 120.251 120.251 121.138 -0.887 RESID 52 (E): HA 3.970 3.970 4.315 -0.345 RESID 52 (E): CA 56.440 56.440 55.746 0.694 RESID 52 (E): CB 32.700 32.700 31.010 1.690 RESID 52 (E): H 7.900 7.900 8.248 -0.348 RESID 53 (K): N 120.435 120.435 122.868 -2.433 RESID 53 (K): HA 4.686 4.686 5.021 -0.335 RESID 53 (K): C 175.285 175.285 176.010 -0.725 RESID 53 (K): CA 55.380 55.380 55.336 0.044 RESID 53 (K): CB 34.060 34.060 33.891 0.169 RESID 53 (K): H 8.046 8.046 8.321 -0.275 RESID 54 (F): N 122.724 122.724 126.857 -4.133 RESID 54 (F): HA 5.520 5.520 5.013 0.507 RESID 54 (F): C 175.151 175.151 174.697 0.454 RESID 54 (F): CA 54.690 54.690 56.980 -2.289 RESID 54 (F): CB 43.600 43.600 38.972 4.628 RESID 54 (F): H 9.082 9.082 8.966 0.116 RESID 55 (Q): N 121.971 121.971 121.016 0.955 RESID 55 (Q): HA 5.351 5.351 4.609 0.742 RESID 55 (Q): C 173.802 173.802 175.293 -1.491 RESID 55 (Q): CA 56.200 56.200 56.190 0.010 RESID 55 (Q): CB 34.320 34.320 29.578 4.742 RESID 55 (Q): H 10.001 10.001 8.405 1.596 RESID 56 (L): N 124.898 124.898 122.871 2.027 RESID 56 (L): HA 4.692 4.692 5.060 -0.368 RESID 56 (L): C 174.265 174.265 174.922 -0.657 RESID 56 (L): CA 53.420 53.420 53.061 0.359 RESID 56 (L): CB 46.690 46.690 46.158 0.532 RESID 56 (L): H 9.573 9.573 9.006 0.567 RESID 57 (L): N 124.234 124.234 122.792 1.442 RESID 57 (L): HA 5.170 5.170 5.005 0.165 RESID 57 (L): C 174.551 174.551 174.551 0.000 RESID 57 (L): CA 53.670 53.670 53.250 0.420 RESID 57 (L): CB 45.520 45.520 43.825 1.695 RESID 57 (L): H 8.890 8.890 8.758 0.132 RESID 58 (F): N 124.003 124.003 127.089 -3.086 RESID 58 (F): HA 4.750 4.750 5.355 -0.605 RESID 58 (F): C 174.407 174.407 174.029 0.378 RESID 58 (F): CA 56.000 56.000 55.408 0.592 RESID 58 (F): CB 42.940 42.940 42.271 0.669 RESID 58 (F): H 9.134 9.134 8.808 0.326 RESID 59 (K): N 120.089 120.089 121.772 -1.683 RESID 59 (K): HA 4.883 4.883 4.946 -0.063 RESID 59 (K): C 175.192 175.192 174.862 0.330 RESID 59 (K): CA 54.820 54.820 54.705 0.115 RESID 59 (K): CB 35.530 35.530 36.573 -1.043 RESID 59 (K): H 8.732 8.732 8.347 0.385 RESID 60 (F): N 123.988 123.988 125.257 -1.269 RESID 60 (F): HA 4.304 4.304 4.667 -0.363 RESID 60 (F): C 174.636 174.636 175.435 -0.799 RESID 60 (F): CA 57.250 57.250 55.862 1.388 RESID 60 (F): CB 41.160 41.160 40.377 0.783 RESID 60 (F): H 8.649 8.649 8.138 0.511 RESID 61 (S): N 117.599 117.599 118.673 -1.074 RESID 61 (S): C 174.771 174.771 175.435 -0.664 RESID 61 (S): CA 57.130 57.130 57.255 -0.125 RESID 61 (S): CB 66.030 66.030 65.271 0.759 RESID 61 (S): H 8.066 8.066 8.567 -0.501 RESID 62 (S): N 119.994 119.994 115.072 4.922 RESID 62 (S): CA 61.650 61.650 59.724 1.926 RESID 62 (S): H 8.265 8.265 8.787 -0.522 RESID 63 (R): HA 4.450 4.450 4.541 -0.091 RESID 63 (R): C 175.086 175.086 176.679 -1.593 RESID 63 (R): CA 57.670 57.670 54.703 2.967 RESID 63 (R): CB 30.050 30.050 31.483 -1.433 RESID 64 (Y): N 120.957 120.957 126.317 -5.360 RESID 64 (Y): CA 59.680 59.680 58.935 0.745 RESID 64 (Y): CB 38.720 38.720 39.014 -0.294 RESID 64 (Y): H 7.471 7.471 8.132 -0.661 RESID 65 (P): HA 3.670 3.670 3.921 -0.251 RESID 65 (P): C 174.345 174.345 176.661 -2.316 RESID 65 (P): CA 63.460 63.460 62.280 1.180 RESID 65 (P): CB 33.370 33.370 30.983 2.388 RESID 66 (F): N 126.070 126.070 122.245 3.825 RESID 66 (F): HA 4.243 4.243 4.265 -0.022 RESID 66 (F): C 175.867 175.867 174.819 1.048 RESID 66 (F): CA 61.080 61.080 61.474 -0.394 RESID 66 (F): CB 38.010 38.010 39.547 -1.537 RESID 66 (F): H 8.630 8.630 8.186 0.444 RESID 67 (D): N 118.021 118.021 117.341 0.680 RESID 67 (D): HA 3.959 3.959 4.638 -0.679 RESID 67 (D): CA 5.630 5.630 53.388 -47.758 RESID 67 (D): CB 34.840 34.840 43.200 -8.360 RESID 67 (D): H 7.126 7.126 8.399 -1.273 RESID 68 (S): N 120.730 120.730 116.307 4.423 RESID 68 (S): CA 55.750 55.750 55.698 0.052 RESID 68 (S): CB 61.900 61.900 62.496 -0.596 RESID 68 (S): H 8.091 8.091 8.037 0.054 RESID 69 (P): HA 4.356 4.356 4.618 -0.262 RESID 69 (P): CA 62.080 62.080 62.441 -0.361 RESID 69 (P): CB 32.710 32.710 32.986 -0.276 RESID 70 (Q): N 119.493 119.493 120.659 -1.166 RESID 70 (Q): CA 55.070 55.070 55.249 -0.179 RESID 70 (Q): CB 30.490 30.490 29.688 0.802 RESID 70 (Q): H 8.049 8.049 8.523 -0.474 RESID 71 (V): HA 4.400 4.400 4.332 0.068 RESID 71 (V): CA 59.810 59.810 60.665 -0.855 RESID 71 (V): CB 32.840 32.840 33.104 -0.264 RESID 72 (M): N 120.767 120.767 122.965 -2.198 RESID 72 (M): HA 4.731 4.731 5.200 -0.469 RESID 72 (M): C 174.779 174.779 174.849 -0.070 RESID 72 (M): CA 54.390 54.390 53.484 0.906 RESID 72 (M): CB 36.140 36.140 37.736 -1.596 RESID 72 (M): H 8.245 8.245 8.462 -0.217 RESID 73 (F): N 120.458 120.458 123.598 -3.140 RESID 73 (F): HA 5.214 5.214 4.589 0.625 RESID 73 (F): C 175.404 175.404 175.409 -0.005 RESID 73 (F): CA 59.580 59.580 58.410 1.170 RESID 73 (F): CB 40.620 40.620 40.154 0.466 RESID 73 (F): H 9.193 9.193 8.582 0.611 RESID 74 (T): N 113.842 113.842 124.236 -10.394 RESID 74 (T): HA 4.777 4.777 4.281 0.496 RESID 74 (T): C 173.551 173.551 172.491 1.060 RESID 74 (T): CA 59.580 59.580 61.773 -2.193 RESID 74 (T): CB 71.300 71.300 69.327 1.973 RESID 74 (T): H 8.894 8.894 8.004 0.890 RESID 75 (G): N 109.259 109.259 112.806 -3.547 RESID 75 (G): C 173.980 173.980 173.551 0.429 RESID 75 (G): CA 44.710 44.710 45.018 -0.308 RESID 75 (G): H 8.058 8.058 7.874 0.184 RESID 76 (E): N 116.661 116.661 119.542 -2.881 RESID 76 (E): HA 4.141 4.141 4.284 -0.143 RESID 76 (E): C 176.624 176.624 176.112 0.512 RESID 76 (E): CA 58.040 58.040 56.953 1.087 RESID 76 (E): CB 30.910 30.910 30.003 0.907 RESID 76 (E): H 8.356 8.356 8.682 -0.326 RESID 77 (N): N 118.469 118.469 117.770 0.699 RESID 77 (N): HA 5.110 5.110 4.832 0.278 RESID 77 (N): C 176.525 176.525 174.078 2.447 RESID 77 (N): CA 52.240 52.240 52.672 -0.432 RESID 77 (N): CB 39.710 39.710 38.542 1.168 RESID 77 (N): H 8.614 8.614 8.260 0.354 RESID 78 (I): N 117.605 117.605 124.793 -7.188 RESID 78 (I): CA 59.390 59.390 59.088 0.302 RESID 78 (I): CB 41.640 41.640 37.454 4.186 RESID 78 (I): H 7.736 7.736 8.208 -0.472 RESID 79 (P): C 176.134 176.134 175.851 0.283 RESID 79 (P): CA 62.830 62.830 62.874 -0.044 RESID 79 (P): CB 31.160 31.160 31.995 -0.836 RESID 80 (V): N 123.378 123.378 124.078 -0.700 RESID 80 (V): CA 62.830 62.830 62.856 -0.026 RESID 80 (V): CB 29.920 29.920 31.546 -1.626 RESID 80 (V): H 8.297 8.297 8.554 -0.257 RESID 82 (P): C 176.169 176.169 176.689 -0.520 RESID 82 (P): CA 64.710 64.710 64.892 -0.182 RESID 82 (P): CB 31.670 31.670 31.781 -0.111 RESID 83 (H): N 121.199 121.199 113.970 7.229 RESID 83 (H): HA 4.841 4.841 4.844 -0.003 RESID 83 (H): C 173.457 173.457 174.108 -0.651 RESID 83 (H): CA 54.680 54.680 56.180 -1.500 RESID 83 (H): CB 31.230 31.230 30.440 0.790 RESID 83 (H): H 10.996 10.996 8.786 2.210 RESID 84 (V): N 121.050 121.050 121.366 -0.316 RESID 84 (V): HA 4.777 4.777 4.639 0.138 RESID 84 (V): C 175.155 175.155 174.597 0.558 RESID 84 (V): CA 61.100 61.100 61.325 -0.225 RESID 84 (V): CB 34.110 34.110 33.083 1.027 RESID 84 (V): H 8.058 8.058 7.580 0.478 RESID 85 (Y): N 126.195 126.195 125.678 0.517 RESID 85 (Y): HA 4.685 4.685 4.775 -0.090 RESID 85 (Y): C 179.268 179.268 177.353 1.915 RESID 85 (Y): CA 59.390 59.390 57.405 1.985 RESID 85 (Y): CB 41.270 41.270 40.657 0.613 RESID 85 (Y): H 9.136 9.136 9.126 0.010 RESID 86 (S): N 115.546 115.546 117.231 -1.685 RESID 86 (S): HA 3.935 3.935 4.313 -0.378 RESID 86 (S): C 174.309 174.309 174.844 -0.535 RESID 86 (S): CA 61.890 61.890 60.664 1.226 RESID 86 (S): CB 62.230 62.230 62.673 -0.443 RESID 86 (S): H 10.052 10.052 8.876 1.176 RESID 87 (N): N 116.470 116.470 118.269 -1.799 RESID 87 (N): C 175.624 175.624 175.410 0.214 RESID 87 (N): CA 52.340 52.340 53.151 -0.812 RESID 87 (N): CB 37.490 37.490 38.603 -1.113 RESID 87 (N): H 7.331 7.331 8.538 -1.207 RESID 88 (G): N 108.412 108.412 107.948 0.464 RESID 88 (G): C 174.247 174.247 173.446 0.801 RESID 88 (G): CA 45.910 45.910 45.296 0.614 RESID 88 (G): H 8.737 8.737 8.187 0.550 RESID 89 (H): N 119.508 119.508 122.185 -2.677 RESID 89 (H): CA 56.300 56.300 57.280 -0.980 RESID 89 (H): CB 31.860 31.860 30.362 1.498 RESID 89 (H): H 7.494 7.494 8.164 -0.670 RESID 90 (I): HA 4.414 4.414 4.723 -0.309 RESID 90 (I): C 174.510 174.510 175.564 -1.054 RESID 90 (I): CA 58.320 58.320 58.605 -0.285 RESID 90 (I): CB 39.280 39.280 37.319 1.961 RESID 91 (C): N 123.587 123.587 128.173 -4.586 RESID 91 (C): CA 63.580 63.580 58.285 5.295 RESID 91 (C): CB 33.390 33.390 26.459 6.931 RESID 91 (C): H 7.304 7.304 8.953 -1.649 RESID 92 (L): HA 4.670 4.670 4.718 -0.048 RESID 92 (L): C 175.822 175.822 177.720 -1.898 RESID 92 (L): CA 59.460 59.460 53.661 5.799 RESID 92 (L): CB 41.420 41.420 43.660 -2.240 RESID 93 (S): N 111.707 111.707 119.769 -8.062 RESID 93 (S): HA 4.331 4.331 4.302 0.029 RESID 93 (S): C 177.433 177.433 176.042 1.391 RESID 93 (S): CA 62.150 62.150 60.950 1.200 RESID 93 (S): H 9.037 9.037 9.091 -0.054 RESID 94 (I): N 118.993 118.993 115.988 3.005 RESID 94 (I): HA 173.538 173.538 3.953 169.585 RESID 94 (I): CA 64.310 64.310 62.749 1.561 RESID 94 (I): CB 37.900 37.900 37.098 0.802 RESID 94 (I): H 7.859 7.859 7.737 0.122 RESID 95 (L): N 113.763 113.763 118.912 -5.149 RESID 95 (L): HA 4.652 4.652 4.513 0.139 RESID 95 (L): C 178.458 178.458 177.609 0.849 RESID 95 (L): CA 55.330 55.330 55.805 -0.475 RESID 95 (L): CB 42.080 42.080 41.841 0.239 RESID 95 (L): H 7.351 7.351 8.008 -0.657 RESID 96 (T): N 109.929 109.929 112.395 -2.466 RESID 96 (T): HA 4.338 4.338 4.463 -0.125 RESID 96 (T): C 175.947 175.947 176.242 -0.295 RESID 96 (T): CA 60.960 60.960 63.060 -2.100 RESID 96 (T): CB 69.280 69.280 69.074 0.206 RESID 96 (T): H 7.794 7.794 7.906 -0.112 RESID 97 (E): N 123.314 123.314 122.172 1.142 RESID 97 (E): HA 4.317 4.317 4.087 0.230 RESID 97 (E): C 176.907 176.907 177.396 -0.489 RESID 97 (E): CA 58.680 58.680 59.015 -0.335 RESID 97 (E): CB 30.790 30.790 29.566 1.224 RESID 97 (E): H 8.913 8.913 8.602 0.311 RESID 98 (D): N 116.420 116.420 117.277 -0.857 RESID 98 (D): CA 54.190 54.190 53.998 0.192 RESID 98 (D): CB 41.500 41.500 41.045 0.454 RESID 98 (D): H 8.124 8.124 8.040 0.084 RESID 99 (W): HA 4.420 4.420 4.599 -0.179 RESID 99 (W): C 176.495 176.495 174.991 1.504 RESID 99 (W): CA 59.430 59.430 58.620 0.810 RESID 99 (W): CB 29.580 29.580 30.111 -0.531 RESID 100 (S): N 120.993 120.993 120.149 0.844 RESID 100 (S): CA 55.370 55.370 54.242 1.128 RESID 100 (S): CB 64.860 64.860 64.439 0.421 RESID 100 (S): H 5.703 5.703 6.980 -1.277 RESID 101 (P): HA 4.193 4.193 4.350 -0.157 RESID 101 (P): C 175.227 175.227 176.338 -1.111 RESID 101 (P): CA 63.700 63.700 63.840 -0.140 RESID 101 (P): CB 31.420 31.420 31.673 -0.253 RESID 102 (A): N 118.668 118.668 120.303 -1.635 RESID 102 (A): HA 4.094 4.094 4.189 -0.095 RESID 102 (A): C 178.797 178.797 178.223 0.574 RESID 102 (A): CA 52.830 52.830 52.385 0.445 RESID 102 (A): CB 19.010 19.010 19.067 -0.057 RESID 102 (A): H 7.290 7.290 7.161 0.129 RESID 103 (L): N 119.365 119.365 119.332 0.033 RESID 103 (L): CA 54.210 54.210 54.436 -0.226 RESID 103 (L): CB 41.710 41.710 42.474 -0.763 RESID 103 (L): H 7.263 7.263 7.108 0.155 RESID 104 (S): HA 4.381 4.381 5.639 -1.258 RESID 104 (S): C 175.278 175.278 175.506 -0.228 RESID 104 (S): CA 56.500 56.500 56.248 0.252 RESID 104 (S): CB 66.770 66.770 66.975 -0.205 RESID 105 (V): N 123.025 123.025 122.007 1.018 RESID 105 (V): HA 3.612 3.612 3.840 -0.228 RESID 105 (V): C 179.053 179.053 176.936 2.117 RESID 105 (V): CA 68.070 68.070 65.907 2.163 RESID 105 (V): CB 31.620 31.620 31.986 -0.366 RESID 105 (V): H 9.841 9.841 9.365 0.476 RESID 106 (Q): N 121.218 121.218 120.167 1.051 RESID 106 (Q): HA 3.855 3.855 4.006 -0.151 RESID 106 (Q): C 177.698 177.698 177.993 -0.295 RESID 106 (Q): CA 61.130 61.130 59.419 1.711 RESID 106 (Q): CB 28.230 28.230 28.589 -0.359 RESID 106 (Q): H 9.109 9.109 8.713 0.396 RESID 107 (S): N 115.531 115.531 115.769 -0.238 RESID 107 (S): C 177.828 177.828 176.716 1.112 RESID 107 (S): CA 62.500 62.500 61.669 0.831 RESID 107 (S): CB 62.670 62.670 62.755 -0.085 RESID 107 (S): H 8.209 8.209 7.881 0.328 RESID 108 (V): N 123.756 123.756 122.964 0.792 RESID 108 (V): HA 3.661 3.661 3.830 -0.169 RESID 108 (V): C 178.087 178.087 178.067 0.020 RESID 108 (V): CA 66.970 66.970 66.917 0.053 RESID 108 (V): CB 31.710 31.710 31.882 -0.172 RESID 108 (V): H 8.256 8.256 8.294 -0.038 RESID 109 (C): N 118.175 118.175 118.336 -0.161 RESID 109 (C): HA 3.935 3.935 4.267 -0.332 RESID 109 (C): C 176.918 176.918 177.003 -0.085 RESID 109 (C): CA 65.890 65.890 64.572 1.319 RESID 109 (C): CB 27.800 27.800 26.994 0.806 RESID 109 (C): H 8.781 8.781 8.368 0.413 RESID 110 (L): N 118.491 118.491 120.822 -2.331 RESID 110 (L): HA 4.110 4.110 4.050 0.060 RESID 110 (L): C 180.150 180.150 179.035 1.115 RESID 110 (L): CA 58.480 58.480 57.980 0.500 RESID 110 (L): CB 41.010 41.010 41.484 -0.474 RESID 110 (L): H 8.543 8.543 8.649 -0.106 RESID 111 (S): N 117.917 117.917 116.137 1.780 RESID 111 (S): C 177.009 177.009 176.628 0.381 RESID 111 (S): CA 63.050 63.050 62.702 0.348 RESID 111 (S): CB 62.980 62.980 62.742 0.238 RESID 111 (S): H 8.181 8.181 7.970 0.211 RESID 112 (I): N 124.764 124.764 123.348 1.416 RESID 112 (I): HA 3.673 3.673 3.631 0.042 RESID 112 (I): C 177.441 177.441 177.787 -0.346 RESID 112 (I): CA 65.430 65.430 65.757 -0.327 RESID 112 (I): CB 37.950 37.950 37.875 0.075 RESID 112 (I): H 8.249 8.249 8.137 0.112 RESID 113 (I): N 121.123 121.123 120.789 0.334 RESID 113 (I): HA 3.596 3.596 3.503 0.093 RESID 113 (I): C 179.525 179.525 178.128 1.397 RESID 113 (I): CA 66.260 66.260 65.892 0.368 RESID 113 (I): CB 38.780 38.780 37.550 1.230 RESID 113 (I): H 8.415 8.415 8.411 0.004 RESID 114 (S): N 115.247 115.247 116.037 -0.790 RESID 114 (S): HA 4.300 4.300 4.167 0.133 RESID 114 (S): C 176.915 176.915 176.658 0.257 RESID 114 (S): CA 61.510 61.510 62.173 -0.663 RESID 114 (S): CB 62.990 62.990 63.029 -0.039 RESID 114 (S): H 8.241 8.241 8.248 -0.007 RESID 115 (M): N 122.921 122.921 122.172 0.749 RESID 115 (M): C 179.552 179.552 177.713 1.839 RESID 115 (M): CA 59.030 59.030 58.908 0.122 RESID 115 (M): CB 33.040 33.040 32.560 0.480 RESID 115 (M): H 8.216 8.216 8.089 0.127 RESID 116 (L): N 120.553 120.553 120.789 -0.236 RESID 116 (L): HA 4.077 4.077 3.870 0.207 RESID 116 (L): C 179.264 179.264 178.210 1.054 RESID 116 (L): CA 58.770 58.770 57.543 1.227 RESID 116 (L): CB 40.630 40.630 41.595 -0.965 RESID 116 (L): H 7.981 7.981 8.267 -0.286 RESID 117 (S): N 114.100 114.100 111.781 2.319 RESID 117 (S): HA 4.342 4.342 4.421 -0.079 RESID 117 (S): C 175.042 175.042 176.123 -1.081 RESID 117 (S): CA 61.700 61.700 60.553 1.147 RESID 117 (S): CB 63.120 63.120 63.720 -0.600 RESID 117 (S): H 8.467 8.467 8.242 0.225 RESID 118 (S): N 113.628 113.628 117.979 -4.351 RESID 118 (S): HA 4.485 4.485 4.422 0.063 RESID 118 (S): C 174.142 174.142 175.515 -1.373 RESID 118 (S): CA 59.000 59.000 60.366 -1.366 RESID 118 (S): CB 64.040 64.040 63.735 0.305 RESID 118 (S): H 8.037 8.037 7.959 0.078 RESID 119 (C): N 122.293 122.293 122.513 -0.220 RESID 119 (C): CA 59.190 59.190 60.071 -0.881 RESID 119 (C): CB 28.270 28.270 28.398 -0.128 RESID 119 (C): H 7.250 7.250 7.886 -0.636 RESID 120 (K): HA 4.540 4.540 4.334 0.206 RESID 120 (K): C 176.345 176.345 176.491 -0.146 RESID 120 (K): CA 65.050 65.050 57.172 7.878 RESID 120 (K): CB 33.550 33.550 32.806 0.744 RESID 121 (E): N 120.936 120.936 117.761 3.175 RESID 121 (E): HA 4.229 4.229 4.428 -0.199 RESID 121 (E): C 174.053 174.053 174.589 -0.536 RESID 121 (E): CA 56.190 56.190 55.547 0.643 RESID 121 (E): CB 32.690 32.690 31.351 1.339 RESID 121 (E): H 7.700 7.700 7.746 -0.046 RESID 122 (K): N 127.472 127.472 121.879 5.593 RESID 122 (K): HA 3.862 3.862 4.358 -0.496 RESID 122 (K): C 174.440 174.440 176.249 -1.809 RESID 122 (K): CA 58.280 58.280 56.217 2.063 RESID 122 (K): CB 32.410 32.410 32.834 -0.424 RESID 122 (K): H 8.890 8.890 8.410 0.480 RESID 123 (R): N 123.268 123.268 122.364 0.904 RESID 123 (R): HA 4.270 4.270 4.518 -0.248 RESID 123 (R): C 172.653 172.653 175.534 -2.881 RESID 123 (R): CA 54.580 54.580 55.004 -0.424 RESID 123 (R): CB 32.230 32.230 32.341 -0.111 RESID 123 (R): H 6.841 6.841 8.516 -1.675 RESID 124 (R): N 116.787 116.787 124.549 -7.762 RESID 124 (R): CA 54.710 54.710 54.735 -0.025 RESID 124 (R): CB 29.080 29.080 30.199 -1.119 RESID 124 (R): H 8.044 8.044 8.410 -0.366 RESID 126 (P): CA 64.800 64.800 64.083 0.717 RESID 126 (P): CB 31.780 31.780 31.919 -0.139 RESID 127 (D): N 115.165 115.165 119.407 -4.242 RESID 127 (D): HA 5.124 5.124 4.516 0.608 RESID 127 (D): C 172.871 172.871 175.934 -3.063 RESID 127 (D): CA 52.670 52.670 53.944 -1.274 RESID 127 (D): CB 39.140 39.140 40.901 -1.761 RESID 127 (D): H 8.711 8.711 8.176 0.535 RESID 128 (N): N 127.858 127.858 119.836 8.022 RESID 128 (N): CA 56.480 56.480 53.002 3.478 RESID 128 (N): CB 38.560 38.560 40.739 -2.179 RESID 128 (N): H 8.502 8.502 8.564 -0.062 RESID 129 (S): C 176.346 176.346 176.582 -0.236 RESID 129 (S): CA 62.330 62.330 61.399 0.931 RESID 130 (F): N 121.897 121.897 123.388 -1.491 RESID 130 (F): HA 4.120 4.120 4.089 0.031 RESID 130 (F): C 177.740 177.740 176.406 1.334 RESID 130 (F): CA 60.960 60.960 61.065 -0.105 RESID 130 (F): CB 39.760 39.760 38.592 1.168 RESID 130 (F): H 8.022 8.022 8.277 -0.255 RESID 131 (Y): N 122.173 122.173 116.413 5.760 RESID 131 (Y): HA 3.746 3.746 3.863 -0.117 RESID 131 (Y): C 178.140 178.140 177.303 0.837 RESID 131 (Y): CA 62.290 62.290 61.057 1.233 RESID 131 (Y): CB 39.540 39.540 38.078 1.462 RESID 131 (Y): H 8.871 8.871 7.810 1.061 RESID 132 (V): N 116.993 116.993 117.677 -0.684 RESID 132 (V): C 178.082 178.082 178.595 -0.513 RESID 132 (V): CA 66.330 66.330 65.636 0.694 RESID 132 (V): CB 31.450 31.450 31.955 -0.505 RESID 132 (V): H 8.551 8.551 7.771 0.780 RESID 133 (R): N 118.860 118.860 118.886 -0.026 RESID 133 (R): CA 58.980 58.980 59.801 -0.821 RESID 133 (R): CB 30.250 30.250 30.566 -0.316 RESID 133 (R): H 7.545 7.545 8.449 -0.904 RESID 134 (T): CA 62.280 62.280 63.379 -1.099 RESID 134 (T): CB 69.790 69.790 67.724 2.066 RESID 135 (C): N 125.959 125.959 115.950 10.009 RESID 135 (C): CA 59.760 59.760 57.099 2.661 RESID 135 (C): CB 39.010 39.010 29.131 9.879 RESID 135 (C): H 7.881 7.881 7.792 0.089 RESID 136 (N): HA 4.010 4.010 4.841 -0.831 RESID 136 (N): C 177.768 177.768 175.898 1.870 RESID 136 (N): CA 54.160 54.160 54.114 0.046 RESID 136 (N): CB 38.470 38.470 40.723 -2.253 RESID 137 (K): N 119.224 119.224 117.849 1.375 RESID 137 (K): HA 4.196 4.196 4.430 -0.234 RESID 137 (K): C 176.185 176.185 176.403 -0.218 RESID 137 (K): CA 56.980 56.980 56.462 0.518 RESID 137 (K): CB 32.870 32.870 33.767 -0.897 RESID 137 (K): H 7.678 7.678 8.182 -0.504 RESID 138 (N): N 117.174 117.174 118.759 -1.585 RESID 138 (N): CA 51.530 51.530 51.041 0.489 RESID 138 (N): CB 38.940 38.940 39.055 -0.115 RESID 138 (N): H 7.969 7.969 8.231 -0.262 RESID 139 (P): HA 4.398 4.398 4.236 0.162 RESID 139 (P): C 177.335 177.335 178.008 -0.673 RESID 139 (P): CA 63.850 63.850 65.341 -1.491 RESID 139 (P): CB 32.110 32.110 31.942 0.168 RESID 140 (K): N 118.218 118.218 115.708 2.510 RESID 140 (K): HA 32.650 32.650 4.081 28.569 RESID 140 (K): C 176.564 176.564 177.605 -1.041 RESID 140 (K): CA 56.990 56.990 58.354 -1.364 RESID 140 (K): H 8.108 8.108 8.505 -0.397 RESID 141 (K): N 119.276 119.276 117.467 1.809 RESID 141 (K): C 177.924 177.924 176.457 1.467 RESID 141 (K): CA 56.100 56.100 55.981 0.119 RESID 141 (K): CB 29.780 29.780 32.916 -3.136 RESID 141 (K): H 8.135 8.135 7.887 0.248 RESID 142 (T): N 115.380 115.380 118.506 -3.126 RESID 142 (T): CA 61.850 61.850 63.451 -1.601 RESID 142 (T): CB 69.660 69.660 67.213 2.447 RESID 142 (T): H 8.030 8.030 7.712 0.318 RESID 143 (K): C 178.955 178.955 177.302 1.653 RESID 144 (W): N 120.470 120.470 118.325 2.145 RESID 144 (W): C 176.557 176.557 175.819 0.738 RESID 144 (W): CA 57.870 57.870 56.704 1.166 RESID 144 (W): CB 33.000 33.000 29.700 3.300 RESID 144 (W): H 8.094 8.094 7.665 0.429 RESID 145 (W): N 120.330 120.330 122.056 -1.726 RESID 145 (W): CA 57.120 57.120 57.102 0.018 RESID 145 (W): CB 32.850 32.850 30.852 1.998 RESID 145 (W): H 8.488 8.488 7.185 1.303 RESID 146 (Y): C 174.706 174.706 173.447 1.259 RESID 146 (Y): CA 57.430 57.430 56.366 1.064 RESID 146 (Y): CB 38.740 38.740 38.999 -0.259 RESID 147 (H): N 121.604 121.604 120.667 0.937 RESID 147 (H): HA 4.186 4.186 4.269 -0.083 RESID 147 (H): C 176.874 176.874 175.106 1.768 RESID 147 (H): CA 56.240 56.240 56.386 -0.146 RESID 147 (H): CB 31.200 31.200 30.106 1.094 RESID 147 (H): H 7.886 7.886 6.347 1.539 RESID 148 (D): N 122.629 122.629 120.327 2.302 RESID 148 (D): HA 4.544 4.544 4.647 -0.103 RESID 148 (D): C 175.661 175.661 176.112 -0.451 RESID 148 (D): CA 54.180 54.180 54.732 -0.552 RESID 148 (D): CB 41.680 41.680 41.255 0.425 RESID 148 (D): H 8.109 8.109 8.476 -0.367 RESID 149 (D): N 121.321 121.321 120.523 0.798 RESID 149 (D): HA 4.654 4.654 4.662 -0.008 RESID 149 (D): C 176.551 176.551 176.475 0.076 RESID 149 (D): CA 54.610 54.610 54.575 0.035 RESID 149 (D): CB 41.360 41.360 39.572 1.788 RESID 149 (D): H 8.395 8.395 8.274 0.121 RESID 150 (T): N 113.450 113.450 114.014 -0.564 RESID 150 (T): HA 4.296 4.296 4.541 -0.245 RESID 150 (T): C 173.994 173.994 174.905 -0.911 RESID 150 (T): CA 62.310 62.310 60.885 1.425 RESID 150 (T): CB 69.870 69.870 69.113 0.757 RESID 150 (T): H 8.259 8.259 8.327 -0.068 N HA C CA CB H RESID 7 (R): -0.605 0.089 -0.341 -0.353 -1.730 0.606 RESID 8 (L): -1.014 -0.061 0.430 0.081 0.337 0.205 RESID 9 (Q): -0.414 0.213 0.009 -0.147 0.039 -0.262 RESID 10 (K): -0.453 0.115 0.833 -0.131 0.152 -0.553 RESID 11 (E): 0.451 0.139 -0.146 1.535 0.963 0.288 RESID 12 (L): 2.764 ----- -0.623 0.172 -0.658 0.255 RESID 13 (L): 0.644 0.047 0.449 0.455 0.558 -0.634 RESID 14 (A): -2.080 0.144 -3.398 -0.087 -0.353 -0.696 RESID 15 (L): 2.827 ----- ----- 2.055 0.779 -0.329 RESID 16 (Q): -4.221 -0.048 -0.162 0.164 1.274 -0.090 RESID 17 (N): -2.271 0.053 -0.178 -0.107 0.549 0.024 RESID 18 (D): 0.979 ----- ----- 1.304 -0.575 0.293 RESID 21 (P): ----- -0.011 0.269 -0.248 -0.157 ----- RESID 22 (G): -0.434 ----- 0.820 0.836 ----- -0.219 RESID 23 (M): -1.386 0.248 0.942 0.691 -0.176 0.003 RESID 24 (T): -10.320 -0.058 0.448 -0.730 1.540 -0.319 RESID 25 (L): -2.084 -0.237 0.390 1.559 -0.146 0.489 RESID 26 (N): 1.129 ----- -0.341 2.687 -0.293 0.260 RESID 27 (E): -17.061 ----- ----- -0.993 ----- -1.136 RESID 30 (V): ----- ----- 0.368 -5.102 -4.385 ----- RESID 31 (Q): 3.208 ----- ----- 0.252 1.031 -1.009 RESID 34 (I): ----- 0.262 3.928 -4.968 0.452 ----- RESID 35 (T): -7.305 ----- ----- -1.487 1.744 -0.933 RESID 36 (Q): ----- 0.170 -1.050 0.673 -0.731 ----- RESID 37 (W): 4.014 0.513 1.749 -2.810 1.582 0.599 RESID 38 (I): 1.304 0.058 ----- -0.443 -1.750 0.091 RESID 39 (V): 1.055 -0.399 -0.036 0.705 1.601 0.330 RESID 40 (D): -0.420 0.250 0.279 1.007 -0.226 0.358 RESID 41 (M): -2.505 -0.060 -0.578 0.178 0.284 -0.029 RESID 42 (E): -1.658 -0.400 0.277 0.182 -1.003 0.158 RESID 43 (G): -1.689 ----- 0.577 0.399 ----- 0.149 RESID 44 (A): 2.385 ----- ----- 0.713 -0.220 0.300 RESID 45 (P): ----- 0.172 0.042 -1.135 0.495 ----- RESID 46 (G): -1.988 ----- -0.422 0.649 ----- 0.127 RESID 47 (T): -4.363 0.219 0.221 0.273 2.206 -0.061 RESID 48 (L): -1.388 -0.053 -1.205 -0.211 0.392 0.092 RESID 49 (Y): -1.095 -0.221 -0.997 -0.011 -0.354 -0.531 RESID 50 (E): -0.458 -0.683 -0.597 -0.001 1.303 -0.671 RESID 51 (G): -0.590 ----- -0.324 0.510 ----- 0.020 RESID 52 (E): -0.887 -0.345 ----- 0.694 1.690 -0.348 RESID 53 (K): -2.433 -0.335 -0.725 0.044 0.169 -0.275 RESID 54 (F): -4.133 0.507 0.454 -2.289 4.628 0.116 RESID 55 (Q): 0.955 0.742 -1.491 0.010 4.742 1.596 RESID 56 (L): 2.027 -0.368 -0.657 0.359 0.532 0.567 RESID 57 (L): 1.442 0.165 0.000 0.420 1.695 0.132 RESID 58 (F): -3.086 -0.605 0.378 0.592 0.669 0.326 RESID 59 (K): -1.683 -0.063 0.330 0.115 -1.043 0.385 RESID 60 (F): -1.269 -0.363 -0.799 1.388 0.783 0.511 RESID 61 (S): -1.074 ----- -0.664 -0.125 0.759 -0.501 RESID 62 (S): 4.922 ----- ----- 1.926 ----- -0.522 RESID 63 (R): ----- -0.091 -1.593 2.967 -1.433 ----- RESID 64 (Y): -5.360 ----- ----- 0.745 -0.294 -0.661 RESID 65 (P): ----- -0.251 -2.316 1.180 2.388 ----- RESID 66 (F): 3.825 -0.022 1.048 -0.394 -1.537 0.444 RESID 67 (D): 0.680 -0.679 ----- -47.758 -8.360 -1.273 RESID 68 (S): 4.423 ----- ----- 0.052 -0.596 0.054 RESID 69 (P): ----- -0.262 ----- -0.361 -0.276 ----- RESID 70 (Q): -1.166 ----- ----- -0.179 0.802 -0.474 RESID 71 (V): ----- 0.068 ----- -0.855 -0.264 ----- RESID 72 (M): -2.198 -0.469 -0.070 0.906 -1.596 -0.217 RESID 73 (F): -3.140 0.625 -0.005 1.170 0.466 0.611 RESID 74 (T): -10.394 0.496 1.060 -2.193 1.973 0.890 RESID 75 (G): -3.547 ----- 0.429 -0.308 ----- 0.184 RESID 76 (E): -2.881 -0.143 0.512 1.087 0.907 -0.326 RESID 77 (N): 0.699 0.278 2.447 -0.432 1.168 0.354 RESID 78 (I): -7.188 ----- ----- 0.302 4.186 -0.472 RESID 79 (P): ----- ----- 0.283 -0.044 -0.836 ----- RESID 80 (V): -0.700 ----- ----- -0.026 -1.626 -0.257 RESID 82 (P): ----- ----- -0.520 -0.182 -0.111 ----- RESID 83 (H): 7.229 -0.003 -0.651 -1.500 0.790 2.210 RESID 84 (V): -0.316 0.138 0.558 -0.225 1.027 0.478 RESID 85 (Y): 0.517 -0.090 1.915 1.985 0.613 0.010 RESID 86 (S): -1.685 -0.378 -0.535 1.226 -0.443 1.176 RESID 87 (N): -1.799 ----- 0.214 -0.812 -1.113 -1.207 RESID 88 (G): 0.464 ----- 0.801 0.614 ----- 0.550 RESID 89 (H): -2.677 ----- ----- -0.980 1.498 -0.670 RESID 90 (I): ----- -0.309 -1.054 -0.285 1.961 ----- RESID 91 (C): -4.586 ----- ----- 5.295 6.931 -1.649 RESID 92 (L): ----- -0.048 -1.898 5.799 -2.240 ----- RESID 93 (S): -8.062 0.029 1.391 1.200 ----- -0.054 RESID 94 (I): 3.005 169.585 ----- 1.561 0.802 0.122 RESID 95 (L): -5.149 0.139 0.849 -0.475 0.239 -0.657 RESID 96 (T): -2.466 -0.125 -0.295 -2.100 0.206 -0.112 RESID 97 (E): 1.142 0.230 -0.489 -0.335 1.224 0.311 RESID 98 (D): -0.857 ----- ----- 0.192 0.454 0.084 RESID 99 (W): ----- -0.179 1.504 0.810 -0.531 ----- RESID 100 (S): 0.844 ----- ----- 1.128 0.421 -1.277 RESID 101 (P): ----- -0.157 -1.111 -0.140 -0.253 ----- RESID 102 (A): -1.635 -0.095 0.574 0.445 -0.057 0.129 RESID 103 (L): 0.033 ----- ----- -0.226 -0.763 0.155 RESID 104 (S): ----- -1.258 -0.228 0.252 -0.205 ----- RESID 105 (V): 1.018 -0.228 2.117 2.163 -0.366 0.476 RESID 106 (Q): 1.051 -0.151 -0.295 1.711 -0.359 0.396 RESID 107 (S): -0.238 ----- 1.112 0.831 -0.085 0.328 RESID 108 (V): 0.792 -0.169 0.020 0.053 -0.172 -0.038 RESID 109 (C): -0.161 -0.332 -0.085 1.319 0.806 0.413 RESID 110 (L): -2.331 0.060 1.115 0.500 -0.474 -0.106 RESID 111 (S): 1.780 ----- 0.381 0.348 0.238 0.211 RESID 112 (I): 1.416 0.042 -0.346 -0.327 0.075 0.112 RESID 113 (I): 0.334 0.093 1.397 0.368 1.230 0.004 RESID 114 (S): -0.790 0.133 0.257 -0.663 -0.039 -0.007 RESID 115 (M): 0.749 ----- 1.839 0.122 0.480 0.127 RESID 116 (L): -0.236 0.207 1.054 1.227 -0.965 -0.286 RESID 117 (S): 2.319 -0.079 -1.081 1.147 -0.600 0.225 RESID 118 (S): -4.351 0.063 -1.373 -1.366 0.305 0.078 RESID 119 (C): -0.220 ----- ----- -0.881 -0.128 -0.636 RESID 120 (K): ----- 0.206 -0.146 7.878 0.744 ----- RESID 121 (E): 3.175 -0.199 -0.536 0.643 1.339 -0.046 RESID 122 (K): 5.593 -0.496 -1.809 2.063 -0.424 0.480 RESID 123 (R): 0.904 -0.248 -2.881 -0.424 -0.111 -1.675 RESID 124 (R): -7.762 ----- ----- -0.025 -1.119 -0.366 RESID 126 (P): ----- ----- ----- 0.717 -0.139 ----- RESID 127 (D): -4.242 0.608 -3.063 -1.274 -1.761 0.535 RESID 128 (N): 8.022 ----- ----- 3.478 -2.179 -0.062 RESID 129 (S): ----- ----- -0.236 0.931 ----- ----- RESID 130 (F): -1.491 0.031 1.334 -0.105 1.168 -0.255 RESID 131 (Y): 5.760 -0.117 0.837 1.233 1.462 1.061 RESID 132 (V): -0.684 ----- -0.513 0.694 -0.505 0.780 RESID 133 (R): -0.026 ----- ----- -0.821 -0.316 -0.904 RESID 134 (T): ----- ----- ----- -1.099 2.066 ----- RESID 135 (C): 10.009 ----- ----- 2.661 9.879 0.089 RESID 136 (N): ----- -0.831 1.870 0.046 -2.253 ----- RESID 137 (K): 1.375 -0.234 -0.218 0.518 -0.897 -0.504 RESID 138 (N): -1.585 ----- ----- 0.489 -0.115 -0.262 RESID 139 (P): ----- 0.162 -0.673 -1.491 0.168 ----- RESID 140 (K): 2.510 28.569 -1.041 -1.364 ----- -0.397 RESID 141 (K): 1.809 ----- 1.467 0.119 -3.136 0.248 RESID 142 (T): -3.126 ----- ----- -1.601 2.447 0.318 RESID 143 (K): ----- ----- 1.653 ----- ----- ----- RESID 144 (W): 2.145 ----- 0.738 1.166 3.300 0.429 RESID 145 (W): -1.726 ----- ----- 0.018 1.998 1.303 RESID 146 (Y): ----- ----- 1.259 1.064 -0.259 ----- RESID 147 (H): 0.937 -0.083 1.768 -0.146 1.094 1.539 RESID 148 (D): 2.302 -0.103 -0.451 -0.552 0.425 -0.367 RESID 149 (D): 0.798 -0.008 0.076 0.035 1.788 0.121 RESID 150 (T): -0.564 -0.245 -0.911 1.425 0.757 -0.068 DATA CS_STAT_INFO N RMS: 3.669 ppm Count: 112 Average Difference: 0.607 +/- 3.634 ppm DATA CS_STAT_INFO HA RMS: 17.741 ppm Count: 94 Average Difference: -2.065 +/- 17.715 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 104 Average Difference: -0.037 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 4.377 ppm Count: 136 Average Difference: 0.059 +/- 4.393 ppm DATA CS_STAT_INFO CB RMS: 1.885 ppm Count: 125 Average Difference: -0.322 +/- 1.865 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 112 Average Difference: -0.008 +/- 0.612 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.247 0.047 RESID 6 (K): C 176.970 176.970 179.182 -2.212 RESID 6 (K): CA 58.370 58.370 59.398 -1.028 RESID 6 (K): CB 32.480 32.480 32.293 0.187 RESID 7 (R): N 119.704 119.704 120.440 -0.736 RESID 7 (R): HA 4.198 4.198 4.075 0.123 RESID 7 (R): C 178.270 178.270 178.522 -0.252 RESID 7 (R): CA 59.030 59.030 58.603 0.427 RESID 7 (R): CB 28.560 28.560 29.480 -0.920 RESID 7 (R): H 8.599 8.599 8.002 0.597 RESID 8 (L): N 119.704 119.704 119.163 0.541 RESID 8 (L): HA 4.090 4.090 3.847 0.243 RESID 8 (L): C 178.980 178.980 178.900 0.080 RESID 8 (L): CA 58.290 58.290 57.616 0.674 RESID 8 (L): CB 42.060 42.060 41.217 0.843 RESID 8 (L): H 8.599 8.599 8.181 0.418 RESID 9 (Q): N 117.512 117.512 119.267 -1.755 RESID 9 (Q): HA 4.037 4.037 3.907 0.130 RESID 9 (Q): C 178.610 178.610 178.446 0.164 RESID 9 (Q): CA 59.310 59.310 59.448 -0.138 RESID 9 (Q): CB 28.480 28.480 28.382 0.098 RESID 9 (Q): H 8.066 8.066 8.373 -0.307 RESID 10 (K): N 119.556 119.556 119.950 -0.394 RESID 10 (K): HA 4.080 4.080 3.948 0.132 RESID 10 (K): C 180.040 180.040 179.285 0.755 RESID 10 (K): CA 59.680 59.680 59.776 -0.096 RESID 10 (K): CB 32.460 32.460 32.220 0.240 RESID 10 (K): H 7.678 7.678 7.953 -0.275 RESID 11 (E): N 120.347 120.347 119.649 0.698 RESID 11 (E): HA 4.176 4.176 4.056 0.120 RESID 11 (E): C 178.770 178.770 178.639 0.131 RESID 11 (E): CA 61.040 61.040 58.844 2.196 RESID 11 (E): CB 30.660 30.660 29.289 1.371 RESID 11 (E): H 8.533 8.533 8.188 0.345 RESID 12 (L): N 123.285 123.285 121.870 1.415 RESID 12 (L): C 178.570 178.570 178.530 0.040 RESID 12 (L): CA 58.120 58.120 57.920 0.199 RESID 12 (L): CB 41.080 41.080 41.709 -0.629 RESID 12 (L): H 8.685 8.685 8.170 0.515 RESID 13 (L): N 118.881 118.881 118.538 0.343 RESID 13 (L): HA 3.997 3.997 4.132 -0.135 RESID 13 (L): C 179.260 179.260 179.111 0.149 RESID 13 (L): CA 57.900 57.900 57.825 0.076 RESID 13 (L): CB 41.890 41.890 41.299 0.591 RESID 13 (L): H 7.588 7.588 8.155 -0.567 RESID 14 (A): N 120.667 120.667 122.420 -1.753 RESID 14 (A): HA 4.190 4.190 3.985 0.205 RESID 14 (A): C 176.270 176.270 179.591 -3.321 RESID 14 (A): CA 55.190 55.190 55.215 -0.025 RESID 14 (A): CB 18.030 18.030 18.107 -0.076 RESID 14 (A): H 7.617 7.617 8.099 -0.482 RESID 15 (L): N 119.965 119.965 119.214 0.751 RESID 15 (L): CA 57.450 57.450 57.297 0.153 RESID 15 (L): CB 42.260 42.260 41.627 0.633 RESID 15 (L): H 7.726 7.726 8.136 -0.410 RESID 16 (Q): N 115.381 115.381 117.790 -2.409 RESID 16 (Q): HA 3.978 3.978 4.036 -0.058 RESID 16 (Q): C 177.950 177.950 178.129 -0.179 RESID 16 (Q): CA 58.460 58.460 58.213 0.247 RESID 16 (Q): CB 29.790 29.790 28.980 0.810 RESID 16 (Q): H 8.028 8.028 8.294 -0.266 RESID 17 (N): N 114.975 114.975 116.775 -1.800 RESID 17 (N): HA 4.630 4.630 4.605 0.025 RESID 17 (N): C 175.303 175.303 175.492 -0.189 RESID 17 (N): CA 54.880 54.880 55.097 -0.217 RESID 17 (N): CB 39.850 39.850 39.349 0.500 RESID 17 (N): H 8.136 8.136 8.216 -0.080 RESID 18 (D): N 119.698 119.698 118.143 1.555 RESID 18 (D): CA 52.460 52.460 51.227 1.233 RESID 18 (D): CB 41.510 41.510 42.480 -0.970 RESID 18 (D): H 8.218 8.218 8.241 -0.023 RESID 21 (P): HA 4.315 4.315 4.259 0.056 RESID 21 (P): C 177.867 177.867 177.696 0.171 RESID 21 (P): CA 63.820 63.820 64.042 -0.222 RESID 21 (P): CB 31.570 31.570 31.808 -0.238 RESID 22 (G): N 111.293 111.293 111.600 -0.307 RESID 22 (G): C 174.342 174.342 174.148 0.194 RESID 22 (G): CA 45.990 45.990 45.446 0.544 RESID 22 (G): H 8.506 8.506 8.575 -0.069 RESID 23 (M): N 118.966 118.966 120.049 -1.083 RESID 23 (M): HA 5.699 5.699 5.614 0.085 RESID 23 (M): C 175.386 175.386 176.080 -0.694 RESID 23 (M): CA 55.270 55.270 53.314 1.956 RESID 23 (M): CB 35.890 35.890 34.422 1.468 RESID 23 (M): H 8.017 8.017 7.849 0.168 RESID 24 (T): N 112.647 112.647 120.449 -7.802 RESID 24 (T): HA 4.596 4.596 4.629 -0.033 RESID 24 (T): C 173.407 173.407 173.239 0.168 RESID 24 (T): CA 60.850 60.850 61.826 -0.976 RESID 24 (T): CB 72.360 72.360 70.023 2.337 RESID 24 (T): H 8.565 8.565 9.025 -0.460 RESID 25 (L): N 126.920 126.920 128.673 -1.753 RESID 25 (L): HA 4.296 4.296 4.490 -0.194 RESID 25 (L): C 175.624 175.624 176.622 -0.998 RESID 25 (L): CA 56.170 56.170 55.233 0.937 RESID 25 (L): CB 42.710 42.710 42.191 0.519 RESID 25 (L): H 9.189 9.189 8.663 0.526 RESID 26 (N): N 127.108 127.108 122.979 4.129 RESID 26 (N): C 173.783 173.783 175.068 -1.285 RESID 26 (N): CA 54.100 54.100 51.837 2.264 RESID 26 (N): CB 40.370 40.370 39.703 0.667 RESID 26 (N): H 9.000 9.000 8.567 0.433 RESID 27 (E): N 108.990 108.990 122.546 -13.556 RESID 27 (E): CA 56.610 56.610 56.862 -0.252 RESID 27 (E): H 7.631 7.631 8.555 -0.923 RESID 30 (V): C 177.011 177.011 176.078 0.933 RESID 30 (V): CA 55.230 55.230 61.449 -6.219 RESID 30 (V): CB 30.860 30.860 33.405 -2.545 RESID 31 (Q): N 125.960 125.960 126.023 -0.063 RESID 31 (Q): CA 58.430 58.430 58.722 -0.292 RESID 31 (Q): CB 29.130 29.130 28.675 0.455 RESID 31 (Q): H 7.880 7.880 8.927 -1.047 RESID 34 (I): HA 4.660 4.660 3.953 0.707 RESID 34 (I): C 178.642 178.642 176.391 2.251 RESID 34 (I): CA 54.970 54.970 62.576 -7.606 RESID 34 (I): CB 42.000 42.000 38.252 3.748 RESID 35 (T): N 110.980 110.980 113.888 -2.908 RESID 35 (T): CA 61.070 61.070 65.778 -4.708 RESID 35 (T): CB 69.090 69.090 69.013 0.077 RESID 35 (T): H 7.825 7.825 8.066 -0.241 RESID 36 (Q): HA 5.624 5.624 5.343 0.281 RESID 36 (Q): C 174.178 174.178 174.627 -0.449 RESID 36 (Q): CA 55.090 55.090 54.443 0.647 RESID 36 (Q): CB 32.290 32.290 32.547 -0.257 RESID 37 (W): N 123.942 123.942 122.849 1.093 RESID 37 (W): HA 5.576 5.576 5.110 0.466 RESID 37 (W): C 174.959 174.959 173.640 1.319 RESID 37 (W): CA 53.630 53.630 55.278 -1.648 RESID 37 (W): CB 32.950 32.950 30.984 1.966 RESID 37 (W): H 9.242 9.242 8.980 0.262 RESID 38 (I): N 121.559 121.559 120.824 0.735 RESID 38 (I): HA 5.279 5.279 5.229 0.050 RESID 38 (I): CA 59.430 59.430 59.996 -0.566 RESID 38 (I): CB 39.240 39.240 40.562 -1.322 RESID 38 (I): H 8.778 8.778 8.965 -0.187 RESID 39 (V): N 128.719 128.719 125.245 3.474 RESID 39 (V): HA 4.581 4.581 4.921 -0.340 RESID 39 (V): C 175.175 175.175 173.480 1.695 RESID 39 (V): CA 61.250 61.250 59.542 1.708 RESID 39 (V): CB 35.850 35.850 36.105 -0.255 RESID 39 (V): H 9.533 9.533 8.934 0.599 RESID 40 (D): N 128.451 128.451 128.126 0.325 RESID 40 (D): HA 5.218 5.218 5.515 -0.297 RESID 40 (D): C 175.157 175.157 175.020 0.137 RESID 40 (D): CA 55.310 55.310 53.650 1.660 RESID 40 (D): CB 42.500 42.500 43.394 -0.894 RESID 40 (D): H 9.165 9.165 8.724 0.441 RESID 41 (M): N 120.544 120.544 121.524 -0.980 RESID 41 (M): HA 5.467 5.467 5.325 0.142 RESID 41 (M): C 173.590 173.590 173.977 -0.387 RESID 41 (M): CA 54.610 54.610 54.449 0.161 RESID 41 (M): CB 37.490 37.490 37.411 0.079 RESID 41 (M): H 8.756 8.756 9.135 -0.379 RESID 42 (E): N 125.740 125.740 127.686 -1.946 RESID 42 (E): HA 5.010 5.010 5.331 -0.321 RESID 42 (E): C 177.323 177.323 176.771 0.552 RESID 42 (E): CA 54.480 54.480 54.070 0.410 RESID 42 (E): CB 32.260 32.260 33.694 -1.434 RESID 42 (E): H 8.706 8.706 8.671 0.035 RESID 43 (G): N 111.314 111.314 112.551 -1.237 RESID 43 (G): C 174.121 174.121 173.663 0.458 RESID 43 (G): CA 45.390 45.390 45.137 0.253 RESID 43 (G): H 8.917 8.917 8.827 0.090 RESID 44 (A): N 128.665 128.665 126.549 2.116 RESID 44 (A): CA 51.060 51.060 50.207 0.853 RESID 44 (A): CB 18.470 18.470 18.757 -0.287 RESID 44 (A): H 8.918 8.918 8.621 0.297 RESID 45 (P): HA 4.300 4.300 4.130 0.170 RESID 45 (P): C 177.598 177.598 177.389 0.209 RESID 45 (P): CA 63.410 63.410 64.693 -1.283 RESID 45 (P): CB 31.790 31.790 31.101 0.689 RESID 46 (G): N 111.319 111.319 113.480 -2.161 RESID 46 (G): C 174.290 174.290 174.714 -0.424 RESID 46 (G): CA 45.910 45.910 45.258 0.652 RESID 46 (G): H 9.449 9.449 9.340 0.109 RESID 47 (T): N 107.981 107.981 112.072 -4.091 RESID 47 (T): HA 4.801 4.801 4.615 0.186 RESID 47 (T): C 176.158 176.158 176.059 0.099 RESID 47 (T): CA 60.380 60.380 59.964 0.416 RESID 47 (T): CB 73.420 73.420 71.203 2.217 RESID 47 (T): H 7.426 7.426 7.533 -0.107 RESID 48 (L): N 119.132 119.132 120.638 -1.506 RESID 48 (L): HA 4.057 4.057 4.063 -0.006 RESID 48 (L): C 175.907 175.907 177.056 -1.149 RESID 48 (L): CA 56.490 56.490 56.992 -0.502 RESID 48 (L): CB 41.620 41.620 41.607 0.013 RESID 48 (L): H 8.966 8.966 8.835 0.131 RESID 49 (Y): N 113.649 113.649 114.438 -0.789 RESID 49 (Y): HA 4.825 4.825 5.032 -0.207 RESID 49 (Y): C 174.634 174.634 175.554 -0.920 RESID 49 (Y): CA 56.110 56.110 55.982 0.128 RESID 49 (Y): CB 38.390 38.390 38.682 -0.292 RESID 49 (Y): H 7.205 7.205 7.702 -0.497 RESID 50 (E): N 122.006 122.006 122.467 -0.461 RESID 50 (E): HA 3.477 3.477 4.039 -0.562 RESID 50 (E): C 177.182 177.182 177.734 -0.552 RESID 50 (E): CA 58.100 58.100 58.144 -0.044 RESID 50 (E): CB 30.040 30.040 28.663 1.377 RESID 50 (E): H 6.934 6.934 7.612 -0.678 RESID 51 (G): N 115.165 115.165 115.741 -0.576 RESID 51 (G): C 173.997 173.997 174.288 -0.291 RESID 51 (G): CA 45.500 45.500 44.906 0.594 RESID 51 (G): H 8.752 8.752 8.684 0.068 RESID 52 (E): N 120.251 120.251 121.775 -1.524 RESID 52 (E): HA 3.970 3.970 4.252 -0.282 RESID 52 (E): CA 56.440 56.440 56.052 0.388 RESID 52 (E): CB 32.700 32.700 30.770 1.930 RESID 52 (E): H 7.900 7.900 8.309 -0.409 RESID 53 (K): N 120.435 120.435 121.693 -1.258 RESID 53 (K): HA 4.686 4.686 5.142 -0.456 RESID 53 (K): C 175.285 175.285 175.418 -0.133 RESID 53 (K): CA 55.380 55.380 54.702 0.678 RESID 53 (K): CB 34.060 34.060 35.176 -1.116 RESID 53 (K): H 8.046 8.046 8.153 -0.107 RESID 54 (F): N 122.724 122.724 119.234 3.490 RESID 54 (F): HA 5.520 5.520 5.033 0.487 RESID 54 (F): C 175.151 175.151 174.472 0.679 RESID 54 (F): CA 54.690 54.690 56.125 -1.435 RESID 54 (F): CB 43.600 43.600 43.106 0.494 RESID 54 (F): H 9.082 9.082 8.713 0.369 RESID 55 (Q): N 121.971 121.971 120.333 1.638 RESID 55 (Q): HA 5.351 5.351 5.151 0.201 RESID 55 (Q): C 173.802 173.802 173.717 0.085 RESID 55 (Q): CA 56.200 56.200 54.784 1.416 RESID 55 (Q): CB 34.320 34.320 32.655 1.665 RESID 55 (Q): H 10.001 10.001 8.790 1.211 RESID 56 (L): N 124.898 124.898 125.483 -0.585 RESID 56 (L): HA 4.692 4.692 5.176 -0.484 RESID 56 (L): C 174.265 174.265 174.613 -0.348 RESID 56 (L): CA 53.420 53.420 53.025 0.395 RESID 56 (L): CB 46.690 46.690 45.556 1.134 RESID 56 (L): H 9.573 9.573 9.127 0.446 RESID 57 (L): N 124.234 124.234 122.817 1.417 RESID 57 (L): HA 5.170 5.170 4.972 0.198 RESID 57 (L): C 174.551 174.551 174.357 0.194 RESID 57 (L): CA 53.670 53.670 53.042 0.628 RESID 57 (L): CB 45.520 45.520 44.911 0.609 RESID 57 (L): H 8.890 8.890 8.521 0.369 RESID 58 (F): N 124.003 124.003 126.998 -2.995 RESID 58 (F): HA 4.750 4.750 5.267 -0.517 RESID 58 (F): C 174.407 174.407 174.494 -0.087 RESID 58 (F): CA 56.000 56.000 55.716 0.284 RESID 58 (F): CB 42.940 42.940 41.625 1.315 RESID 58 (F): H 9.134 9.134 9.071 0.063 RESID 59 (K): N 120.089 120.089 122.498 -2.409 RESID 59 (K): HA 4.883 4.883 5.251 -0.368 RESID 59 (K): C 175.192 175.192 174.445 0.747 RESID 59 (K): CA 54.820 54.820 54.731 0.089 RESID 59 (K): CB 35.530 35.530 36.525 -0.995 RESID 59 (K): H 8.732 8.732 8.572 0.160 RESID 60 (F): N 123.988 123.988 124.725 -0.737 RESID 60 (F): HA 4.304 4.304 4.651 -0.347 RESID 60 (F): C 174.636 174.636 175.178 -0.542 RESID 60 (F): CA 57.250 57.250 57.010 0.240 RESID 60 (F): CB 41.160 41.160 41.186 -0.026 RESID 60 (F): H 8.649 8.649 8.536 0.113 RESID 61 (S): N 117.599 117.599 117.216 0.383 RESID 61 (S): C 174.771 174.771 174.707 0.064 RESID 61 (S): CA 57.130 57.130 57.163 -0.033 RESID 61 (S): CB 66.030 66.030 65.069 0.962 RESID 61 (S): H 8.066 8.066 8.449 -0.383 RESID 62 (S): N 119.994 119.994 113.479 6.515 RESID 62 (S): CA 61.650 61.650 59.839 1.811 RESID 62 (S): H 8.265 8.265 8.701 -0.436 RESID 63 (R): HA 4.450 4.450 4.270 0.180 RESID 63 (R): C 175.086 175.086 176.783 -1.697 RESID 63 (R): CA 57.670 57.670 57.152 0.518 RESID 63 (R): CB 30.050 30.050 30.436 -0.386 RESID 64 (Y): N 120.957 120.957 123.974 -3.017 RESID 64 (Y): CA 59.680 59.680 58.344 1.336 RESID 64 (Y): CB 38.720 38.720 39.618 -0.898 RESID 64 (Y): H 7.471 7.471 8.029 -0.558 RESID 65 (P): HA 3.670 3.670 3.391 0.279 RESID 65 (P): C 174.345 174.345 177.456 -3.111 RESID 65 (P): CA 63.460 63.460 63.767 -0.307 RESID 65 (P): CB 33.370 33.370 31.377 1.993 RESID 66 (F): N 126.070 126.070 121.475 4.595 RESID 66 (F): HA 4.243 4.243 4.238 0.005 RESID 66 (F): C 175.867 175.867 174.882 0.985 RESID 66 (F): CA 61.080 61.080 61.687 -0.607 RESID 66 (F): CB 38.010 38.010 39.407 -1.397 RESID 66 (F): H 8.630 8.630 8.249 0.381 RESID 67 (D): N 118.021 118.021 116.731 1.290 RESID 67 (D): HA 3.959 3.959 4.756 -0.797 RESID 67 (D): CA 5.630 5.630 52.980 -47.349 RESID 67 (D): CB 34.840 34.840 42.589 -7.749 RESID 67 (D): H 7.126 7.126 8.282 -1.156 RESID 68 (S): N 120.730 120.730 115.599 5.131 RESID 68 (S): CA 55.750 55.750 55.706 0.044 RESID 68 (S): CB 61.900 61.900 62.664 -0.764 RESID 68 (S): H 8.091 8.091 8.007 0.084 RESID 69 (P): HA 4.356 4.356 4.230 0.126 RESID 69 (P): CA 62.080 62.080 62.514 -0.434 RESID 69 (P): CB 32.710 32.710 32.613 0.097 RESID 70 (Q): N 119.493 119.493 121.528 -2.035 RESID 70 (Q): CA 55.070 55.070 55.044 0.026 RESID 70 (Q): CB 30.490 30.490 28.966 1.524 RESID 70 (Q): H 8.049 8.049 8.482 -0.433 RESID 71 (V): HA 4.400 4.400 4.052 0.348 RESID 71 (V): CA 59.810 59.810 60.641 -0.831 RESID 71 (V): CB 32.840 32.840 33.060 -0.220 RESID 72 (M): N 120.767 120.767 123.579 -2.812 RESID 72 (M): HA 4.731 4.731 5.011 -0.280 RESID 72 (M): C 174.779 174.779 175.085 -0.306 RESID 72 (M): CA 54.390 54.390 53.550 0.840 RESID 72 (M): CB 36.140 36.140 36.405 -0.265 RESID 72 (M): H 8.245 8.245 8.384 -0.139 RESID 73 (F): N 120.458 120.458 126.183 -5.725 RESID 73 (F): HA 5.214 5.214 4.916 0.298 RESID 73 (F): C 175.404 175.404 174.759 0.645 RESID 73 (F): CA 59.580 59.580 58.376 1.204 RESID 73 (F): CB 40.620 40.620 40.444 0.175 RESID 73 (F): H 9.193 9.193 8.655 0.538 RESID 74 (T): N 113.842 113.842 120.353 -6.511 RESID 74 (T): HA 4.777 4.777 4.406 0.371 RESID 74 (T): C 173.551 173.551 172.609 0.942 RESID 74 (T): CA 59.580 59.580 60.299 -0.719 RESID 74 (T): CB 71.300 71.300 71.261 0.039 RESID 74 (T): H 8.894 8.894 7.846 1.048 RESID 75 (G): N 109.259 109.259 112.701 -3.442 RESID 75 (G): C 173.980 173.980 173.701 0.279 RESID 75 (G): CA 44.710 44.710 44.642 0.069 RESID 75 (G): H 8.058 8.058 7.825 0.233 RESID 76 (E): N 116.661 116.661 118.408 -1.747 RESID 76 (E): HA 4.141 4.141 4.391 -0.250 RESID 76 (E): C 176.624 176.624 177.068 -0.444 RESID 76 (E): CA 58.040 58.040 56.894 1.146 RESID 76 (E): CB 30.910 30.910 30.206 0.704 RESID 76 (E): H 8.356 8.356 8.477 -0.121 RESID 77 (N): N 118.469 118.469 119.575 -1.106 RESID 77 (N): HA 5.110 5.110 4.823 0.287 RESID 77 (N): C 176.525 176.525 174.554 1.971 RESID 77 (N): CA 52.240 52.240 52.705 -0.465 RESID 77 (N): CB 39.710 39.710 37.588 2.122 RESID 77 (N): H 8.614 8.614 8.431 0.183 RESID 78 (I): N 117.605 117.605 123.450 -5.845 RESID 78 (I): CA 59.390 59.390 59.342 0.048 RESID 78 (I): CB 41.640 41.640 37.864 3.776 RESID 78 (I): H 7.736 7.736 7.879 -0.143 RESID 79 (P): C 176.134 176.134 176.100 0.034 RESID 79 (P): CA 62.830 62.830 62.101 0.729 RESID 79 (P): CB 31.160 31.160 32.057 -0.897 RESID 80 (V): N 123.378 123.378 122.562 0.816 RESID 80 (V): CA 62.830 62.830 62.795 0.035 RESID 80 (V): CB 29.920 29.920 31.837 -1.917 RESID 80 (V): H 8.297 8.297 8.478 -0.181 RESID 82 (P): C 176.169 176.169 176.559 -0.390 RESID 82 (P): CA 64.710 64.710 64.617 0.093 RESID 82 (P): CB 31.670 31.670 31.669 0.001 RESID 83 (H): N 121.199 121.199 112.227 8.972 RESID 83 (H): HA 4.841 4.841 4.859 -0.018 RESID 83 (H): C 173.457 173.457 173.648 -0.191 RESID 83 (H): CA 54.680 54.680 55.337 -0.658 RESID 83 (H): CB 31.230 31.230 31.277 -0.047 RESID 83 (H): H 10.996 10.996 8.566 2.430 RESID 84 (V): N 121.050 121.050 121.536 -0.486 RESID 84 (V): HA 4.777 4.777 4.583 0.194 RESID 84 (V): C 175.155 175.155 174.266 0.889 RESID 84 (V): CA 61.100 61.100 61.114 -0.014 RESID 84 (V): CB 34.110 34.110 33.090 1.020 RESID 84 (V): H 8.058 8.058 7.440 0.618 RESID 85 (Y): N 126.195 126.195 124.922 1.273 RESID 85 (Y): HA 4.685 4.685 4.804 -0.119 RESID 85 (Y): C 179.268 179.268 177.459 1.809 RESID 85 (Y): CA 59.390 59.390 56.980 2.410 RESID 85 (Y): CB 41.270 41.270 40.670 0.600 RESID 85 (Y): H 9.136 9.136 9.000 0.136 RESID 86 (S): N 115.546 115.546 118.359 -2.813 RESID 86 (S): HA 3.935 3.935 4.218 -0.283 RESID 86 (S): C 174.309 174.309 174.580 -0.271 RESID 86 (S): CA 61.890 61.890 60.314 1.576 RESID 86 (S): CB 62.230 62.230 63.217 -0.987 RESID 86 (S): H 10.052 10.052 8.846 1.206 RESID 87 (N): N 116.470 116.470 116.560 -0.090 RESID 87 (N): C 175.624 175.624 175.924 -0.300 RESID 87 (N): CA 52.340 52.340 52.529 -0.189 RESID 87 (N): CB 37.490 37.490 37.908 -0.418 RESID 87 (N): H 7.331 7.331 8.162 -0.831 RESID 88 (G): N 108.412 108.412 107.782 0.630 RESID 88 (G): C 174.247 174.247 174.079 0.168 RESID 88 (G): CA 45.910 45.910 45.127 0.783 RESID 88 (G): H 8.737 8.737 8.182 0.555 RESID 89 (H): N 119.508 119.508 122.716 -3.208 RESID 89 (H): CA 56.300 56.300 57.188 -0.888 RESID 89 (H): CB 31.860 31.860 30.976 0.884 RESID 89 (H): H 7.494 7.494 8.922 -1.428 RESID 90 (I): HA 4.414 4.414 4.595 -0.181 RESID 90 (I): C 174.510 174.510 176.098 -1.588 RESID 90 (I): CA 58.320 58.320 58.966 -0.646 RESID 90 (I): CB 39.280 39.280 37.585 1.695 RESID 91 (C): N 123.587 123.587 128.854 -5.267 RESID 91 (C): CA 63.580 63.580 57.840 5.740 RESID 91 (C): CB 33.390 33.390 26.547 6.843 RESID 91 (C): H 7.304 7.304 8.984 -1.680 RESID 92 (L): HA 4.670 4.670 4.664 0.006 RESID 92 (L): C 175.822 175.822 176.921 -1.099 RESID 92 (L): CA 59.460 59.460 53.490 5.970 RESID 92 (L): CB 41.420 41.420 45.152 -3.732 RESID 93 (S): N 111.707 111.707 123.941 -12.234 RESID 93 (S): HA 4.331 4.331 4.243 0.088 RESID 93 (S): C 177.433 177.433 176.354 1.079 RESID 93 (S): CA 62.150 62.150 60.921 1.229 RESID 93 (S): H 9.037 9.037 8.813 0.224 RESID 94 (I): N 118.993 118.993 121.248 -2.255 RESID 94 (I): HA 173.538 173.538 3.810 169.728 RESID 94 (I): CA 64.310 64.310 64.104 0.206 RESID 94 (I): CB 37.900 37.900 37.837 0.063 RESID 94 (I): H 7.859 7.859 8.128 -0.269 RESID 95 (L): N 113.763 113.763 117.285 -3.522 RESID 95 (L): HA 4.652 4.652 4.242 0.410 RESID 95 (L): C 178.458 178.458 177.381 1.077 RESID 95 (L): CA 55.330 55.330 55.877 -0.547 RESID 95 (L): CB 42.080 42.080 41.364 0.717 RESID 95 (L): H 7.351 7.351 7.923 -0.572 RESID 96 (T): N 109.929 109.929 110.707 -0.778 RESID 96 (T): HA 4.338 4.338 4.462 -0.124 RESID 96 (T): C 175.947 175.947 175.383 0.564 RESID 96 (T): CA 60.960 60.960 62.137 -1.177 RESID 96 (T): CB 69.280 69.280 69.318 -0.038 RESID 96 (T): H 7.794 7.794 7.780 0.014 RESID 97 (E): N 123.314 123.314 121.799 1.515 RESID 97 (E): HA 4.317 4.317 4.086 0.231 RESID 97 (E): C 176.907 176.907 176.624 0.283 RESID 97 (E): CA 58.680 58.680 59.401 -0.721 RESID 97 (E): CB 30.790 30.790 29.512 1.278 RESID 97 (E): H 8.913 8.913 8.550 0.363 RESID 98 (D): N 116.420 116.420 116.951 -0.531 RESID 98 (D): CA 54.190 54.190 53.990 0.200 RESID 98 (D): CB 41.500 41.500 41.000 0.500 RESID 98 (D): H 8.124 8.124 8.080 0.044 RESID 99 (W): HA 4.420 4.420 4.506 -0.086 RESID 99 (W): C 176.495 176.495 174.887 1.608 RESID 99 (W): CA 59.430 59.430 58.784 0.646 RESID 99 (W): CB 29.580 29.580 29.910 -0.330 RESID 100 (S): N 120.993 120.993 121.249 -0.256 RESID 100 (S): CA 55.370 55.370 54.391 0.979 RESID 100 (S): CB 64.860 64.860 64.362 0.498 RESID 100 (S): H 5.703 5.703 7.007 -1.304 RESID 101 (P): HA 4.193 4.193 4.222 -0.029 RESID 101 (P): C 175.227 175.227 177.032 -1.805 RESID 101 (P): CA 63.700 63.700 64.880 -1.180 RESID 101 (P): CB 31.420 31.420 31.749 -0.329 RESID 102 (A): N 118.668 118.668 118.731 -0.063 RESID 102 (A): HA 4.094 4.094 4.156 -0.062 RESID 102 (A): C 178.797 178.797 177.698 1.099 RESID 102 (A): CA 52.830 52.830 52.722 0.108 RESID 102 (A): CB 19.010 19.010 18.839 0.171 RESID 102 (A): H 7.290 7.290 7.271 0.019 RESID 103 (L): N 119.365 119.365 119.081 0.284 RESID 103 (L): CA 54.210 54.210 54.102 0.108 RESID 103 (L): CB 41.710 41.710 42.960 -1.250 RESID 103 (L): H 7.263 7.263 7.212 0.051 RESID 104 (S): HA 4.381 4.381 4.916 -0.535 RESID 104 (S): C 175.278 175.278 175.603 -0.325 RESID 104 (S): CA 56.500 56.500 56.625 -0.125 RESID 104 (S): CB 66.770 66.770 65.843 0.927 RESID 105 (V): N 123.025 123.025 121.611 1.414 RESID 105 (V): HA 3.612 3.612 4.035 -0.423 RESID 105 (V): C 179.053 179.053 177.027 2.026 RESID 105 (V): CA 68.070 68.070 65.272 2.798 RESID 105 (V): CB 31.620 31.620 31.953 -0.332 RESID 105 (V): H 9.841 9.841 9.525 0.316 RESID 106 (Q): N 121.218 121.218 120.288 0.930 RESID 106 (Q): HA 3.855 3.855 4.049 -0.194 RESID 106 (Q): C 177.698 177.698 177.970 -0.272 RESID 106 (Q): CA 61.130 61.130 59.554 1.576 RESID 106 (Q): CB 28.230 28.230 28.415 -0.185 RESID 106 (Q): H 9.109 9.109 8.481 0.628 RESID 107 (S): N 115.531 115.531 116.923 -1.392 RESID 107 (S): C 177.828 177.828 176.793 1.035 RESID 107 (S): CA 62.500 62.500 62.624 -0.124 RESID 107 (S): CB 62.670 62.670 62.810 -0.140 RESID 107 (S): H 8.209 8.209 8.264 -0.055 RESID 108 (V): N 123.756 123.756 122.285 1.471 RESID 108 (V): HA 3.661 3.661 3.758 -0.097 RESID 108 (V): C 178.087 178.087 177.776 0.311 RESID 108 (V): CA 66.970 66.970 66.705 0.265 RESID 108 (V): CB 31.710 31.710 31.837 -0.127 RESID 108 (V): H 8.256 8.256 7.769 0.487 RESID 109 (C): N 118.175 118.175 118.135 0.040 RESID 109 (C): HA 3.935 3.935 4.282 -0.347 RESID 109 (C): C 176.918 176.918 177.021 -0.103 RESID 109 (C): CA 65.890 65.890 64.657 1.233 RESID 109 (C): CB 27.800 27.800 26.836 0.964 RESID 109 (C): H 8.781 8.781 8.190 0.591 RESID 110 (L): N 118.491 118.491 120.594 -2.103 RESID 110 (L): HA 4.110 4.110 4.049 0.061 RESID 110 (L): C 180.150 180.150 179.309 0.841 RESID 110 (L): CA 58.480 58.480 57.988 0.492 RESID 110 (L): CB 41.010 41.010 41.557 -0.547 RESID 110 (L): H 8.543 8.543 8.471 0.072 RESID 111 (S): N 117.917 117.917 115.950 1.967 RESID 111 (S): C 177.009 177.009 177.176 -0.167 RESID 111 (S): CA 63.050 63.050 62.275 0.775 RESID 111 (S): CB 62.980 62.980 63.062 -0.082 RESID 111 (S): H 8.181 8.181 8.332 -0.151 RESID 112 (I): N 124.764 124.764 123.511 1.253 RESID 112 (I): HA 3.673 3.673 3.706 -0.033 RESID 112 (I): C 177.441 177.441 177.722 -0.281 RESID 112 (I): CA 65.430 65.430 65.246 0.184 RESID 112 (I): CB 37.950 37.950 37.847 0.103 RESID 112 (I): H 8.249 8.249 8.221 0.028 RESID 113 (I): N 121.123 121.123 120.527 0.596 RESID 113 (I): HA 3.596 3.596 3.635 -0.039 RESID 113 (I): C 179.525 179.525 178.418 1.107 RESID 113 (I): CA 66.260 66.260 65.406 0.854 RESID 113 (I): CB 38.780 38.780 37.859 0.921 RESID 113 (I): H 8.415 8.415 8.023 0.392 RESID 114 (S): N 115.247 115.247 116.396 -1.149 RESID 114 (S): HA 4.300 4.300 4.316 -0.016 RESID 114 (S): C 176.915 176.915 176.779 0.136 RESID 114 (S): CA 61.510 61.510 61.326 0.184 RESID 114 (S): CB 62.990 62.990 62.998 -0.008 RESID 114 (S): H 8.241 8.241 8.079 0.162 RESID 115 (M): N 122.921 122.921 123.021 -0.100 RESID 115 (M): C 179.552 179.552 179.121 0.431 RESID 115 (M): CA 59.030 59.030 59.367 -0.337 RESID 115 (M): CB 33.040 33.040 32.465 0.575 RESID 115 (M): H 8.216 8.216 8.055 0.161 RESID 116 (L): N 120.553 120.553 118.662 1.891 RESID 116 (L): HA 4.077 4.077 3.934 0.143 RESID 116 (L): C 179.264 179.264 179.081 0.183 RESID 116 (L): CA 58.770 58.770 57.001 1.769 RESID 116 (L): CB 40.630 40.630 41.654 -1.024 RESID 116 (L): H 7.981 7.981 7.909 0.072 RESID 117 (S): N 114.100 114.100 111.830 2.270 RESID 117 (S): HA 4.342 4.342 4.391 -0.049 RESID 117 (S): C 175.042 175.042 175.244 -0.202 RESID 117 (S): CA 61.700 61.700 60.199 1.501 RESID 117 (S): CB 63.120 63.120 63.898 -0.778 RESID 117 (S): H 8.467 8.467 8.003 0.464 RESID 118 (S): N 113.628 113.628 117.719 -4.091 RESID 118 (S): HA 4.485 4.485 4.657 -0.172 RESID 118 (S): C 174.142 174.142 173.644 0.498 RESID 118 (S): CA 59.000 59.000 56.671 2.329 RESID 118 (S): CB 64.040 64.040 63.183 0.857 RESID 118 (S): H 8.037 8.037 7.965 0.072 RESID 119 (C): N 122.293 122.293 125.744 -3.451 RESID 119 (C): CA 59.190 59.190 59.325 -0.135 RESID 119 (C): CB 28.270 28.270 28.412 -0.142 RESID 119 (C): H 7.250 7.250 8.644 -1.394 RESID 120 (K): HA 4.540 4.540 4.191 0.349 RESID 120 (K): C 176.345 176.345 176.303 0.042 RESID 120 (K): CA 65.050 65.050 57.133 7.917 RESID 120 (K): CB 33.550 33.550 32.611 0.939 RESID 121 (E): N 120.936 120.936 126.509 -5.573 RESID 121 (E): HA 4.229 4.229 4.130 0.099 RESID 121 (E): C 174.053 174.053 176.258 -2.205 RESID 121 (E): CA 56.190 56.190 57.746 -1.556 RESID 121 (E): CB 32.690 32.690 29.976 2.714 RESID 121 (E): H 7.700 7.700 8.606 -0.906 RESID 122 (K): N 127.472 127.472 124.716 2.756 RESID 122 (K): HA 3.862 3.862 4.294 -0.432 RESID 122 (K): C 174.440 174.440 176.009 -1.569 RESID 122 (K): CA 58.280 58.280 56.078 2.202 RESID 122 (K): CB 32.410 32.410 32.698 -0.288 RESID 122 (K): H 8.890 8.890 8.514 0.376 RESID 123 (R): N 123.268 123.268 121.876 1.392 RESID 123 (R): HA 4.270 4.270 4.228 0.042 RESID 123 (R): C 172.653 172.653 175.904 -3.251 RESID 123 (R): CA 54.580 54.580 56.284 -1.704 RESID 123 (R): CB 32.230 32.230 30.433 1.797 RESID 123 (R): H 6.841 6.841 7.767 -0.926 RESID 124 (R): N 116.787 116.787 127.666 -10.879 RESID 124 (R): CA 54.710 54.710 54.484 0.226 RESID 124 (R): CB 29.080 29.080 29.808 -0.728 RESID 124 (R): H 8.044 8.044 8.426 -0.382 RESID 126 (P): CA 64.800 64.800 65.005 -0.205 RESID 126 (P): CB 31.780 31.780 31.835 -0.055 RESID 127 (D): N 115.165 115.165 115.576 -0.411 RESID 127 (D): HA 5.124 5.124 4.808 0.316 RESID 127 (D): C 172.871 172.871 176.544 -3.673 RESID 127 (D): CA 52.670 52.670 53.705 -1.035 RESID 127 (D): CB 39.140 39.140 39.882 -0.742 RESID 127 (D): H 8.711 8.711 8.554 0.157 RESID 128 (N): N 127.858 127.858 120.676 7.182 RESID 128 (N): CA 56.480 56.480 56.956 -0.476 RESID 128 (N): CB 38.560 38.560 38.879 -0.319 RESID 128 (N): H 8.502 8.502 8.338 0.164 RESID 129 (S): C 176.346 176.346 176.224 0.122 RESID 129 (S): CA 62.330 62.330 61.261 1.069 RESID 130 (F): N 121.897 121.897 123.332 -1.435 RESID 130 (F): HA 4.120 4.120 4.076 0.044 RESID 130 (F): C 177.740 177.740 176.977 0.763 RESID 130 (F): CA 60.960 60.960 60.936 0.024 RESID 130 (F): CB 39.760 39.760 38.804 0.956 RESID 130 (F): H 8.022 8.022 7.934 0.088 RESID 131 (Y): N 122.173 122.173 117.468 4.705 RESID 131 (Y): HA 3.746 3.746 4.125 -0.379 RESID 131 (Y): C 178.140 178.140 178.217 -0.077 RESID 131 (Y): CA 62.290 62.290 60.773 1.517 RESID 131 (Y): CB 39.540 39.540 38.023 1.517 RESID 131 (Y): H 8.871 8.871 8.070 0.801 RESID 132 (V): N 116.993 116.993 118.673 -1.680 RESID 132 (V): C 178.082 178.082 178.522 -0.440 RESID 132 (V): CA 66.330 66.330 66.206 0.124 RESID 132 (V): CB 31.450 31.450 31.506 -0.056 RESID 132 (V): H 8.551 8.551 8.210 0.341 RESID 133 (R): N 118.860 118.860 117.737 1.123 RESID 133 (R): CA 58.980 58.980 58.818 0.162 RESID 133 (R): CB 30.250 30.250 30.374 -0.124 RESID 133 (R): H 7.545 7.545 8.019 -0.474 RESID 134 (T): CA 62.280 62.280 62.208 0.072 RESID 134 (T): CB 69.790 69.790 68.744 1.046 RESID 135 (C): N 125.959 125.959 121.715 4.244 RESID 135 (C): CA 59.760 59.760 59.215 0.545 RESID 135 (C): CB 39.010 39.010 29.322 9.688 RESID 135 (C): H 7.881 7.881 7.548 0.333 RESID 136 (N): HA 4.010 4.010 4.604 -0.594 RESID 136 (N): C 177.768 177.768 175.724 2.044 RESID 136 (N): CA 54.160 54.160 54.333 -0.173 RESID 136 (N): CB 38.470 38.470 38.663 -0.193 RESID 137 (K): N 119.224 119.224 120.285 -1.061 RESID 137 (K): HA 4.196 4.196 4.510 -0.314 RESID 137 (K): C 176.185 176.185 175.148 1.037 RESID 137 (K): CA 56.980 56.980 55.166 1.814 RESID 137 (K): CB 32.870 32.870 33.958 -1.088 RESID 137 (K): H 7.678 7.678 7.572 0.106 RESID 138 (N): N 117.174 117.174 120.497 -3.323 RESID 138 (N): CA 51.530 51.530 51.748 -0.218 RESID 138 (N): CB 38.940 38.940 38.180 0.760 RESID 138 (N): H 7.969 7.969 8.365 -0.396 RESID 139 (P): HA 4.398 4.398 4.384 0.014 RESID 139 (P): C 177.335 177.335 176.614 0.721 RESID 139 (P): CA 63.850 63.850 63.092 0.758 RESID 139 (P): CB 32.110 32.110 32.463 -0.353 RESID 140 (K): N 118.218 118.218 125.179 -6.961 RESID 140 (K): HA 32.650 32.650 4.505 28.145 RESID 140 (K): C 176.564 176.564 176.633 -0.069 RESID 140 (K): CA 56.990 56.990 57.564 -0.574 RESID 140 (K): H 8.108 8.108 8.596 -0.488 RESID 141 (K): N 119.276 119.276 121.031 -1.755 RESID 141 (K): C 177.924 177.924 176.402 1.522 RESID 141 (K): CA 56.100 56.100 56.425 -0.325 RESID 141 (K): CB 29.780 29.780 33.318 -3.538 RESID 141 (K): H 8.135 8.135 8.734 -0.599 RESID 142 (T): N 115.380 115.380 113.032 2.348 RESID 142 (T): CA 61.850 61.850 60.827 1.023 RESID 142 (T): CB 69.660 69.660 69.943 -0.283 RESID 142 (T): H 8.030 8.030 7.546 0.484 RESID 143 (K): C 178.955 178.955 175.690 3.265 RESID 144 (W): N 120.470 120.470 125.501 -5.031 RESID 144 (W): C 176.557 176.557 176.560 -0.003 RESID 144 (W): CA 57.870 57.870 55.856 2.014 RESID 144 (W): CB 33.000 33.000 31.072 1.928 RESID 144 (W): H 8.094 8.094 8.412 -0.318 RESID 145 (W): N 120.330 120.330 123.360 -3.030 RESID 145 (W): CA 57.120 57.120 56.899 0.221 RESID 145 (W): CB 32.850 32.850 29.011 3.839 RESID 145 (W): H 8.488 8.488 8.327 0.161 RESID 146 (Y): C 174.706 174.706 175.014 -0.308 RESID 146 (Y): CA 57.430 57.430 57.819 -0.389 RESID 146 (Y): CB 38.740 38.740 38.188 0.552 RESID 147 (H): N 121.604 121.604 126.441 -4.837 RESID 147 (H): HA 4.186 4.186 4.462 -0.276 RESID 147 (H): C 176.874 176.874 173.730 3.144 RESID 147 (H): CA 56.240 56.240 54.994 1.246 RESID 147 (H): CB 31.200 31.200 30.573 0.627 RESID 147 (H): H 7.886 7.886 7.600 0.286 RESID 148 (D): N 122.629 122.629 125.057 -2.428 RESID 148 (D): HA 4.544 4.544 4.448 0.096 RESID 148 (D): C 175.661 175.661 176.666 -1.005 RESID 148 (D): CA 54.180 54.180 52.502 1.678 RESID 148 (D): CB 41.680 41.680 40.938 0.742 RESID 148 (D): H 8.109 8.109 8.498 -0.389 RESID 149 (D): N 121.321 121.321 127.601 -6.280 RESID 149 (D): HA 4.654 4.654 4.463 0.191 RESID 149 (D): C 176.551 176.551 177.416 -0.865 RESID 149 (D): CA 54.610 54.610 55.926 -1.316 RESID 149 (D): CB 41.360 41.360 40.702 0.658 RESID 149 (D): H 8.395 8.395 8.298 0.097 RESID 150 (T): N 113.450 113.450 113.111 0.339 RESID 150 (T): HA 4.296 4.296 4.301 -0.005 RESID 150 (T): C 173.994 173.994 175.439 -1.445 RESID 150 (T): CA 62.310 62.310 61.957 0.353 RESID 150 (T): CB 69.870 69.870 69.354 0.516 RESID 150 (T): H 8.259 8.259 8.262 -0.003 N HA C CA CB H RESID 7 (R): -0.736 0.123 -0.252 0.427 -0.920 0.597 RESID 8 (L): 0.541 0.243 0.080 0.674 0.843 0.418 RESID 9 (Q): -1.755 0.130 0.164 -0.138 0.098 -0.307 RESID 10 (K): -0.394 0.132 0.755 -0.096 0.240 -0.275 RESID 11 (E): 0.698 0.120 0.131 2.196 1.371 0.345 RESID 12 (L): 1.415 ----- 0.040 0.199 -0.629 0.515 RESID 13 (L): 0.343 -0.135 0.149 0.076 0.591 -0.567 RESID 14 (A): -1.753 0.205 -3.321 -0.025 -0.076 -0.482 RESID 15 (L): 0.751 ----- ----- 0.153 0.633 -0.410 RESID 16 (Q): -2.409 -0.058 -0.179 0.247 0.810 -0.266 RESID 17 (N): -1.800 0.025 -0.189 -0.217 0.500 -0.080 RESID 18 (D): 1.555 ----- ----- 1.233 -0.970 -0.023 RESID 21 (P): ----- 0.056 0.171 -0.222 -0.238 ----- RESID 22 (G): -0.307 ----- 0.194 0.544 ----- -0.069 RESID 23 (M): -1.083 0.085 -0.694 1.956 1.468 0.168 RESID 24 (T): -7.802 -0.033 0.168 -0.976 2.337 -0.460 RESID 25 (L): -1.753 -0.194 -0.998 0.937 0.519 0.526 RESID 26 (N): 4.129 ----- -1.285 2.264 0.667 0.433 RESID 27 (E): -13.556 ----- ----- -0.252 ----- -0.923 RESID 30 (V): ----- ----- 0.933 -6.219 -2.545 ----- RESID 31 (Q): -0.063 ----- ----- -0.292 0.455 -1.047 RESID 34 (I): ----- 0.707 2.251 -7.606 3.748 ----- RESID 35 (T): -2.908 ----- ----- -4.708 0.077 -0.241 RESID 36 (Q): ----- 0.281 -0.449 0.647 -0.257 ----- RESID 37 (W): 1.093 0.466 1.319 -1.648 1.966 0.262 RESID 38 (I): 0.735 0.050 ----- -0.566 -1.322 -0.187 RESID 39 (V): 3.474 -0.340 1.695 1.708 -0.255 0.599 RESID 40 (D): 0.325 -0.297 0.137 1.660 -0.894 0.441 RESID 41 (M): -0.980 0.142 -0.387 0.161 0.079 -0.379 RESID 42 (E): -1.946 -0.321 0.552 0.410 -1.434 0.035 RESID 43 (G): -1.237 ----- 0.458 0.253 ----- 0.090 RESID 44 (A): 2.116 ----- ----- 0.853 -0.287 0.297 RESID 45 (P): ----- 0.170 0.209 -1.283 0.689 ----- RESID 46 (G): -2.161 ----- -0.424 0.652 ----- 0.109 RESID 47 (T): -4.091 0.186 0.099 0.416 2.217 -0.107 RESID 48 (L): -1.506 -0.006 -1.149 -0.502 0.013 0.131 RESID 49 (Y): -0.789 -0.207 -0.920 0.128 -0.292 -0.497 RESID 50 (E): -0.461 -0.562 -0.552 -0.044 1.377 -0.678 RESID 51 (G): -0.576 ----- -0.291 0.594 ----- 0.068 RESID 52 (E): -1.524 -0.282 ----- 0.388 1.930 -0.409 RESID 53 (K): -1.258 -0.456 -0.133 0.678 -1.116 -0.107 RESID 54 (F): 3.490 0.487 0.679 -1.435 0.494 0.369 RESID 55 (Q): 1.638 0.201 0.085 1.416 1.665 1.211 RESID 56 (L): -0.585 -0.484 -0.348 0.395 1.134 0.446 RESID 57 (L): 1.417 0.198 0.194 0.628 0.609 0.369 RESID 58 (F): -2.995 -0.517 -0.087 0.284 1.315 0.063 RESID 59 (K): -2.409 -0.368 0.747 0.089 -0.995 0.160 RESID 60 (F): -0.737 -0.347 -0.542 0.240 -0.026 0.113 RESID 61 (S): 0.383 ----- 0.064 -0.033 0.962 -0.383 RESID 62 (S): 6.515 ----- ----- 1.811 ----- -0.436 RESID 63 (R): ----- 0.180 -1.697 0.518 -0.386 ----- RESID 64 (Y): -3.017 ----- ----- 1.336 -0.898 -0.558 RESID 65 (P): ----- 0.279 -3.111 -0.307 1.993 ----- RESID 66 (F): 4.595 0.005 0.985 -0.607 -1.397 0.381 RESID 67 (D): 1.290 -0.797 ----- -47.349 -7.749 -1.156 RESID 68 (S): 5.131 ----- ----- 0.044 -0.764 0.084 RESID 69 (P): ----- 0.126 ----- -0.434 0.097 ----- RESID 70 (Q): -2.035 ----- ----- 0.026 1.524 -0.433 RESID 71 (V): ----- 0.348 ----- -0.831 -0.220 ----- RESID 72 (M): -2.812 -0.280 -0.306 0.840 -0.265 -0.139 RESID 73 (F): -5.725 0.298 0.645 1.204 0.175 0.538 RESID 74 (T): -6.511 0.371 0.942 -0.719 0.039 1.048 RESID 75 (G): -3.442 ----- 0.279 0.069 ----- 0.233 RESID 76 (E): -1.747 -0.250 -0.444 1.146 0.704 -0.121 RESID 77 (N): -1.106 0.287 1.971 -0.465 2.122 0.183 RESID 78 (I): -5.845 ----- ----- 0.048 3.776 -0.143 RESID 79 (P): ----- ----- 0.034 0.729 -0.897 ----- RESID 80 (V): 0.816 ----- ----- 0.035 -1.917 -0.181 RESID 82 (P): ----- ----- -0.390 0.093 0.001 ----- RESID 83 (H): 8.972 -0.018 -0.191 -0.658 -0.047 2.430 RESID 84 (V): -0.486 0.194 0.889 -0.014 1.020 0.618 RESID 85 (Y): 1.273 -0.119 1.809 2.410 0.600 0.136 RESID 86 (S): -2.813 -0.283 -0.271 1.576 -0.987 1.206 RESID 87 (N): -0.090 ----- -0.300 -0.189 -0.418 -0.831 RESID 88 (G): 0.630 ----- 0.168 0.783 ----- 0.555 RESID 89 (H): -3.208 ----- ----- -0.888 0.884 -1.428 RESID 90 (I): ----- -0.181 -1.588 -0.646 1.695 ----- RESID 91 (C): -5.267 ----- ----- 5.740 6.843 -1.680 RESID 92 (L): ----- 0.006 -1.099 5.970 -3.732 ----- RESID 93 (S): -12.234 0.088 1.079 1.229 ----- 0.224 RESID 94 (I): -2.255 169.728 ----- 0.206 0.063 -0.269 RESID 95 (L): -3.522 0.410 1.077 -0.547 0.717 -0.572 RESID 96 (T): -0.778 -0.124 0.564 -1.177 -0.038 0.014 RESID 97 (E): 1.515 0.231 0.283 -0.721 1.278 0.363 RESID 98 (D): -0.531 ----- ----- 0.200 0.500 0.044 RESID 99 (W): ----- -0.086 1.608 0.646 -0.330 ----- RESID 100 (S): -0.256 ----- ----- 0.979 0.498 -1.304 RESID 101 (P): ----- -0.029 -1.805 -1.180 -0.329 ----- RESID 102 (A): -0.063 -0.062 1.099 0.108 0.171 0.019 RESID 103 (L): 0.284 ----- ----- 0.108 -1.250 0.051 RESID 104 (S): ----- -0.535 -0.325 -0.125 0.927 ----- RESID 105 (V): 1.414 -0.423 2.026 2.798 -0.332 0.316 RESID 106 (Q): 0.930 -0.194 -0.272 1.576 -0.185 0.628 RESID 107 (S): -1.392 ----- 1.035 -0.124 -0.140 -0.055 RESID 108 (V): 1.471 -0.097 0.311 0.265 -0.127 0.487 RESID 109 (C): 0.040 -0.347 -0.103 1.233 0.964 0.591 RESID 110 (L): -2.103 0.061 0.841 0.492 -0.547 0.072 RESID 111 (S): 1.967 ----- -0.167 0.775 -0.082 -0.151 RESID 112 (I): 1.253 -0.033 -0.281 0.184 0.103 0.028 RESID 113 (I): 0.596 -0.039 1.107 0.854 0.921 0.392 RESID 114 (S): -1.149 -0.016 0.136 0.184 -0.008 0.162 RESID 115 (M): -0.100 ----- 0.431 -0.337 0.575 0.161 RESID 116 (L): 1.891 0.143 0.183 1.769 -1.024 0.072 RESID 117 (S): 2.270 -0.049 -0.202 1.501 -0.778 0.464 RESID 118 (S): -4.091 -0.172 0.498 2.329 0.857 0.072 RESID 119 (C): -3.451 ----- ----- -0.135 -0.142 -1.394 RESID 120 (K): ----- 0.349 0.042 7.917 0.939 ----- RESID 121 (E): -5.573 0.099 -2.205 -1.556 2.714 -0.906 RESID 122 (K): 2.756 -0.432 -1.569 2.202 -0.288 0.376 RESID 123 (R): 1.392 0.042 -3.251 -1.704 1.797 -0.926 RESID 124 (R): -10.879 ----- ----- 0.226 -0.728 -0.382 RESID 126 (P): ----- ----- ----- -0.205 -0.055 ----- RESID 127 (D): -0.411 0.316 -3.673 -1.035 -0.742 0.157 RESID 128 (N): 7.182 ----- ----- -0.476 -0.319 0.164 RESID 129 (S): ----- ----- 0.122 1.069 ----- ----- RESID 130 (F): -1.435 0.044 0.763 0.024 0.956 0.088 RESID 131 (Y): 4.705 -0.379 -0.077 1.517 1.517 0.801 RESID 132 (V): -1.680 ----- -0.440 0.124 -0.056 0.341 RESID 133 (R): 1.123 ----- ----- 0.162 -0.124 -0.474 RESID 134 (T): ----- ----- ----- 0.072 1.046 ----- RESID 135 (C): 4.244 ----- ----- 0.545 9.688 0.333 RESID 136 (N): ----- -0.594 2.044 -0.173 -0.193 ----- RESID 137 (K): -1.061 -0.314 1.037 1.814 -1.088 0.106 RESID 138 (N): -3.323 ----- ----- -0.218 0.760 -0.396 RESID 139 (P): ----- 0.014 0.721 0.758 -0.353 ----- RESID 140 (K): -6.961 28.145 -0.069 -0.574 ----- -0.488 RESID 141 (K): -1.755 ----- 1.522 -0.325 -3.538 -0.599 RESID 142 (T): 2.348 ----- ----- 1.023 -0.283 0.484 RESID 143 (K): ----- ----- 3.265 ----- ----- ----- RESID 144 (W): -5.031 ----- -0.003 2.014 1.928 -0.318 RESID 145 (W): -3.030 ----- ----- 0.221 3.839 0.161 RESID 146 (Y): ----- ----- -0.308 -0.389 0.552 ----- RESID 147 (H): -4.837 -0.276 3.144 1.246 0.627 0.286 RESID 148 (D): -2.428 0.096 -1.005 1.678 0.742 -0.389 RESID 149 (D): -6.280 0.191 -0.865 -1.316 0.658 0.097 RESID 150 (T): 0.339 -0.005 -1.445 0.353 0.516 -0.003 DATA CS_STAT_INFO N RMS: 3.543 ppm Count: 112 Average Difference: 0.886 +/- 3.446 ppm DATA CS_STAT_INFO HA RMS: 17.747 ppm Count: 94 Average Difference: -2.083 +/- 17.719 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 104 Average Difference: -0.020 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 4.384 ppm Count: 136 Average Difference: 0.040 +/- 4.400 ppm DATA CS_STAT_INFO CB RMS: 1.748 ppm Count: 125 Average Difference: -0.330 +/- 1.723 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 112 Average Difference: 0.008 +/- 0.571 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.295 -0.001 RESID 6 (K): C 176.970 176.970 179.110 -2.140 RESID 6 (K): CA 58.370 58.370 59.432 -1.062 RESID 6 (K): CB 32.480 32.480 32.312 0.168 RESID 7 (R): N 119.704 119.704 120.231 -0.527 RESID 7 (R): HA 4.198 4.198 4.106 0.092 RESID 7 (R): C 178.270 178.270 178.459 -0.189 RESID 7 (R): CA 59.030 59.030 58.514 0.516 RESID 7 (R): CB 28.560 28.560 29.556 -0.996 RESID 7 (R): H 8.599 8.599 7.774 0.825 RESID 8 (L): N 119.704 119.704 120.870 -1.166 RESID 8 (L): HA 4.090 4.090 4.085 0.005 RESID 8 (L): C 178.980 178.980 178.801 0.179 RESID 8 (L): CA 58.290 58.290 58.192 0.098 RESID 8 (L): CB 42.060 42.060 41.630 0.430 RESID 8 (L): H 8.599 8.599 8.191 0.408 RESID 9 (Q): N 117.512 117.512 118.022 -0.510 RESID 9 (Q): HA 4.037 4.037 3.994 0.043 RESID 9 (Q): C 178.610 178.610 178.637 -0.027 RESID 9 (Q): CA 59.310 59.310 59.461 -0.151 RESID 9 (Q): CB 28.480 28.480 28.497 -0.017 RESID 9 (Q): H 8.066 8.066 8.300 -0.234 RESID 10 (K): N 119.556 119.556 120.244 -0.688 RESID 10 (K): HA 4.080 4.080 3.987 0.093 RESID 10 (K): C 180.040 180.040 179.232 0.808 RESID 10 (K): CA 59.680 59.680 59.830 -0.150 RESID 10 (K): CB 32.460 32.460 32.300 0.160 RESID 10 (K): H 7.678 7.678 8.291 -0.613 RESID 11 (E): N 120.347 120.347 119.874 0.473 RESID 11 (E): HA 4.176 4.176 4.055 0.121 RESID 11 (E): C 178.770 178.770 178.730 0.040 RESID 11 (E): CA 61.040 61.040 59.505 1.535 RESID 11 (E): CB 30.660 30.660 29.702 0.958 RESID 11 (E): H 8.533 8.533 8.147 0.386 RESID 12 (L): N 123.285 123.285 122.103 1.182 RESID 12 (L): C 178.570 178.570 178.185 0.385 RESID 12 (L): CA 58.120 58.120 58.154 -0.034 RESID 12 (L): CB 41.080 41.080 41.717 -0.637 RESID 12 (L): H 8.685 8.685 8.373 0.312 RESID 13 (L): N 118.881 118.881 118.057 0.824 RESID 13 (L): HA 3.997 3.997 4.148 -0.151 RESID 13 (L): C 179.260 179.260 179.168 0.092 RESID 13 (L): CA 57.900 57.900 57.678 0.222 RESID 13 (L): CB 41.890 41.890 41.371 0.519 RESID 13 (L): H 7.588 7.588 8.039 -0.451 RESID 14 (A): N 120.667 120.667 122.675 -2.008 RESID 14 (A): HA 4.190 4.190 3.998 0.192 RESID 14 (A): C 176.270 176.270 179.669 -3.399 RESID 14 (A): CA 55.190 55.190 55.273 -0.083 RESID 14 (A): CB 18.030 18.030 18.134 -0.104 RESID 14 (A): H 7.617 7.617 8.105 -0.488 RESID 15 (L): N 119.965 119.965 118.459 1.506 RESID 15 (L): CA 57.450 57.450 57.370 0.080 RESID 15 (L): CB 42.260 42.260 41.712 0.548 RESID 15 (L): H 7.726 7.726 8.070 -0.344 RESID 16 (Q): N 115.381 115.381 117.075 -1.694 RESID 16 (Q): HA 3.978 3.978 3.963 0.015 RESID 16 (Q): C 177.950 177.950 178.211 -0.261 RESID 16 (Q): CA 58.460 58.460 58.303 0.157 RESID 16 (Q): CB 29.790 29.790 28.795 0.995 RESID 16 (Q): H 8.028 8.028 8.036 -0.008 RESID 17 (N): N 114.975 114.975 116.736 -1.761 RESID 17 (N): HA 4.630 4.630 4.596 0.034 RESID 17 (N): C 175.303 175.303 175.437 -0.134 RESID 17 (N): CA 54.880 54.880 55.081 -0.202 RESID 17 (N): CB 39.850 39.850 39.305 0.545 RESID 17 (N): H 8.136 8.136 8.173 -0.037 RESID 18 (D): N 119.698 119.698 118.782 0.916 RESID 18 (D): CA 52.460 52.460 51.239 1.221 RESID 18 (D): CB 41.510 41.510 42.179 -0.669 RESID 18 (D): H 8.218 8.218 8.066 0.152 RESID 21 (P): HA 4.315 4.315 4.322 -0.007 RESID 21 (P): C 177.867 177.867 177.737 0.130 RESID 21 (P): CA 63.820 63.820 64.241 -0.421 RESID 21 (P): CB 31.570 31.570 31.303 0.267 RESID 22 (G): N 111.293 111.293 111.204 0.089 RESID 22 (G): C 174.342 174.342 173.827 0.515 RESID 22 (G): CA 45.990 45.990 45.246 0.744 RESID 22 (G): H 8.506 8.506 8.741 -0.235 RESID 23 (M): N 118.966 118.966 119.377 -0.411 RESID 23 (M): HA 5.699 5.699 5.288 0.411 RESID 23 (M): C 175.386 175.386 174.887 0.499 RESID 23 (M): CA 55.270 55.270 54.901 0.369 RESID 23 (M): CB 35.890 35.890 36.925 -1.035 RESID 23 (M): H 8.017 8.017 8.006 0.011 RESID 24 (T): N 112.647 112.647 119.196 -6.549 RESID 24 (T): HA 4.596 4.596 4.715 -0.119 RESID 24 (T): C 173.407 173.407 173.220 0.187 RESID 24 (T): CA 60.850 60.850 61.340 -0.490 RESID 24 (T): CB 72.360 72.360 71.893 0.467 RESID 24 (T): H 8.565 8.565 9.242 -0.677 RESID 25 (L): N 126.920 126.920 128.517 -1.597 RESID 25 (L): HA 4.296 4.296 4.328 -0.032 RESID 25 (L): C 175.624 175.624 176.034 -0.410 RESID 25 (L): CA 56.170 56.170 55.311 0.859 RESID 25 (L): CB 42.710 42.710 42.361 0.349 RESID 25 (L): H 9.189 9.189 8.776 0.413 RESID 26 (N): N 127.108 127.108 127.912 -0.804 RESID 26 (N): C 173.783 173.783 173.751 0.032 RESID 26 (N): CA 54.100 54.100 52.185 1.915 RESID 26 (N): CB 40.370 40.370 38.097 2.273 RESID 26 (N): H 9.000 9.000 8.747 0.253 RESID 27 (E): N 108.990 108.990 121.313 -12.323 RESID 27 (E): CA 56.610 56.610 55.609 1.001 RESID 27 (E): H 7.631 7.631 7.551 0.080 RESID 30 (V): C 177.011 177.011 176.527 0.484 RESID 30 (V): CA 55.230 55.230 60.471 -5.241 RESID 30 (V): CB 30.860 30.860 35.207 -4.347 RESID 31 (Q): N 125.960 125.960 122.657 3.303 RESID 31 (Q): CA 58.430 58.430 58.073 0.357 RESID 31 (Q): CB 29.130 29.130 28.383 0.747 RESID 31 (Q): H 7.880 7.880 8.720 -0.840 RESID 34 (I): HA 4.660 4.660 4.214 0.446 RESID 34 (I): C 178.642 178.642 176.900 1.742 RESID 34 (I): CA 54.970 54.970 61.120 -6.150 RESID 34 (I): CB 42.000 42.000 38.559 3.441 RESID 35 (T): N 110.980 110.980 123.271 -12.291 RESID 35 (T): CA 61.070 61.070 61.700 -0.630 RESID 35 (T): CB 69.090 69.090 67.899 1.191 RESID 35 (T): H 7.825 7.825 8.978 -1.153 RESID 36 (Q): HA 5.624 5.624 4.973 0.651 RESID 36 (Q): C 174.178 174.178 174.903 -0.725 RESID 36 (Q): CA 55.090 55.090 54.895 0.195 RESID 36 (Q): CB 32.290 32.290 31.340 0.950 RESID 37 (W): N 123.942 123.942 123.803 0.139 RESID 37 (W): HA 5.576 5.576 5.124 0.452 RESID 37 (W): C 174.959 174.959 175.779 -0.820 RESID 37 (W): CA 53.630 53.630 53.958 -0.328 RESID 37 (W): CB 32.950 32.950 31.128 1.822 RESID 37 (W): H 9.242 9.242 9.184 0.058 RESID 38 (I): N 121.559 121.559 123.725 -2.166 RESID 38 (I): HA 5.279 5.279 5.130 0.149 RESID 38 (I): CA 59.430 59.430 60.775 -1.345 RESID 38 (I): CB 39.240 39.240 39.322 -0.082 RESID 38 (I): H 8.778 8.778 9.434 -0.656 RESID 39 (V): N 128.719 128.719 128.606 0.113 RESID 39 (V): HA 4.581 4.581 4.726 -0.145 RESID 39 (V): C 175.175 175.175 174.806 0.369 RESID 39 (V): CA 61.250 61.250 60.914 0.336 RESID 39 (V): CB 35.850 35.850 34.531 1.319 RESID 39 (V): H 9.533 9.533 9.286 0.247 RESID 40 (D): N 128.451 128.451 128.416 0.035 RESID 40 (D): HA 5.218 5.218 5.766 -0.548 RESID 40 (D): C 175.157 175.157 175.618 -0.461 RESID 40 (D): CA 55.310 55.310 53.232 2.078 RESID 40 (D): CB 42.500 42.500 43.413 -0.913 RESID 40 (D): H 9.165 9.165 8.910 0.255 RESID 41 (M): N 120.544 120.544 116.883 3.661 RESID 41 (M): HA 5.467 5.467 5.489 -0.022 RESID 41 (M): C 173.590 173.590 173.826 -0.236 RESID 41 (M): CA 54.610 54.610 54.585 0.025 RESID 41 (M): CB 37.490 37.490 38.034 -0.544 RESID 41 (M): H 8.756 8.756 9.245 -0.489 RESID 42 (E): N 125.740 125.740 121.597 4.143 RESID 42 (E): HA 5.010 5.010 5.288 -0.278 RESID 42 (E): C 177.323 177.323 177.470 -0.147 RESID 42 (E): CA 54.480 54.480 53.996 0.484 RESID 42 (E): CB 32.260 32.260 33.417 -1.157 RESID 42 (E): H 8.706 8.706 8.535 0.171 RESID 43 (G): N 111.314 111.314 112.803 -1.489 RESID 43 (G): C 174.121 174.121 173.957 0.164 RESID 43 (G): CA 45.390 45.390 45.460 -0.070 RESID 43 (G): H 8.917 8.917 8.593 0.324 RESID 44 (A): N 128.665 128.665 127.706 0.959 RESID 44 (A): CA 51.060 51.060 50.279 0.781 RESID 44 (A): CB 18.470 18.470 18.895 -0.425 RESID 44 (A): H 8.918 8.918 8.547 0.371 RESID 45 (P): HA 4.300 4.300 4.057 0.243 RESID 45 (P): C 177.598 177.598 177.318 0.280 RESID 45 (P): CA 63.410 63.410 64.693 -1.283 RESID 45 (P): CB 31.790 31.790 30.967 0.823 RESID 46 (G): N 111.319 111.319 113.709 -2.390 RESID 46 (G): C 174.290 174.290 174.533 -0.243 RESID 46 (G): CA 45.910 45.910 45.045 0.865 RESID 46 (G): H 9.449 9.449 9.364 0.085 RESID 47 (T): N 107.981 107.981 113.772 -5.791 RESID 47 (T): HA 4.801 4.801 4.432 0.369 RESID 47 (T): C 176.158 176.158 176.326 -0.168 RESID 47 (T): CA 60.380 60.380 60.154 0.226 RESID 47 (T): CB 73.420 73.420 69.799 3.621 RESID 47 (T): H 7.426 7.426 7.430 -0.004 RESID 48 (L): N 119.132 119.132 121.210 -2.078 RESID 48 (L): HA 4.057 4.057 4.215 -0.158 RESID 48 (L): C 175.907 175.907 177.043 -1.136 RESID 48 (L): CA 56.490 56.490 56.994 -0.504 RESID 48 (L): CB 41.620 41.620 41.695 -0.075 RESID 48 (L): H 8.966 8.966 8.584 0.382 RESID 49 (Y): N 113.649 113.649 112.624 1.025 RESID 49 (Y): HA 4.825 4.825 4.884 -0.059 RESID 49 (Y): C 174.634 174.634 175.136 -0.502 RESID 49 (Y): CA 56.110 56.110 54.031 2.079 RESID 49 (Y): CB 38.390 38.390 37.341 1.049 RESID 49 (Y): H 7.205 7.205 6.871 0.334 RESID 50 (E): N 122.006 122.006 123.473 -1.467 RESID 50 (E): HA 3.477 3.477 3.904 -0.427 RESID 50 (E): C 177.182 177.182 177.481 -0.299 RESID 50 (E): CA 58.100 58.100 58.312 -0.212 RESID 50 (E): CB 30.040 30.040 29.162 0.878 RESID 50 (E): H 6.934 6.934 7.512 -0.578 RESID 51 (G): N 115.165 115.165 115.654 -0.489 RESID 51 (G): C 173.997 173.997 174.031 -0.034 RESID 51 (G): CA 45.500 45.500 44.824 0.676 RESID 51 (G): H 8.752 8.752 8.663 0.089 RESID 52 (E): N 120.251 120.251 121.997 -1.746 RESID 52 (E): HA 3.970 3.970 4.193 -0.223 RESID 52 (E): CA 56.440 56.440 56.123 0.317 RESID 52 (E): CB 32.700 32.700 30.718 1.982 RESID 52 (E): H 7.900 7.900 8.091 -0.191 RESID 53 (K): N 120.435 120.435 125.773 -5.338 RESID 53 (K): HA 4.686 4.686 4.947 -0.261 RESID 53 (K): C 175.285 175.285 175.785 -0.500 RESID 53 (K): CA 55.380 55.380 56.218 -0.838 RESID 53 (K): CB 34.060 34.060 33.281 0.780 RESID 53 (K): H 8.046 8.046 8.312 -0.266 RESID 54 (F): N 122.724 122.724 124.964 -2.240 RESID 54 (F): HA 5.520 5.520 4.849 0.671 RESID 54 (F): C 175.151 175.151 174.411 0.740 RESID 54 (F): CA 54.690 54.690 56.897 -2.207 RESID 54 (F): CB 43.600 43.600 43.502 0.098 RESID 54 (F): H 9.082 9.082 9.099 -0.017 RESID 55 (Q): N 121.971 121.971 121.648 0.323 RESID 55 (Q): HA 5.351 5.351 5.484 -0.133 RESID 55 (Q): C 173.802 173.802 174.258 -0.456 RESID 55 (Q): CA 56.200 56.200 54.936 1.264 RESID 55 (Q): CB 34.320 34.320 32.573 1.747 RESID 55 (Q): H 10.001 10.001 9.051 0.950 RESID 56 (L): N 124.898 124.898 126.675 -1.777 RESID 56 (L): HA 4.692 4.692 5.058 -0.366 RESID 56 (L): C 174.265 174.265 174.990 -0.725 RESID 56 (L): CA 53.420 53.420 53.504 -0.084 RESID 56 (L): CB 46.690 46.690 44.886 1.804 RESID 56 (L): H 9.573 9.573 9.220 0.353 RESID 57 (L): N 124.234 124.234 123.949 0.285 RESID 57 (L): HA 5.170 5.170 5.342 -0.172 RESID 57 (L): C 174.551 174.551 174.636 -0.085 RESID 57 (L): CA 53.670 53.670 53.143 0.527 RESID 57 (L): CB 45.520 45.520 45.137 0.383 RESID 57 (L): H 8.890 8.890 8.808 0.082 RESID 58 (F): N 124.003 124.003 127.944 -3.941 RESID 58 (F): HA 4.750 4.750 4.927 -0.177 RESID 58 (F): C 174.407 174.407 174.913 -0.506 RESID 58 (F): CA 56.000 56.000 56.006 -0.006 RESID 58 (F): CB 42.940 42.940 40.442 2.498 RESID 58 (F): H 9.134 9.134 9.386 -0.252 RESID 59 (K): N 120.089 120.089 122.796 -2.707 RESID 59 (K): HA 4.883 4.883 5.120 -0.237 RESID 59 (K): C 175.192 175.192 175.350 -0.158 RESID 59 (K): CA 54.820 54.820 54.678 0.142 RESID 59 (K): CB 35.530 35.530 34.726 0.804 RESID 59 (K): H 8.732 8.732 8.447 0.285 RESID 60 (F): N 123.988 123.988 121.027 2.961 RESID 60 (F): HA 4.304 4.304 4.663 -0.359 RESID 60 (F): C 174.636 174.636 175.189 -0.553 RESID 60 (F): CA 57.250 57.250 56.582 0.668 RESID 60 (F): CB 41.160 41.160 42.432 -1.272 RESID 60 (F): H 8.649 8.649 8.384 0.265 RESID 61 (S): N 117.599 117.599 117.099 0.500 RESID 61 (S): C 174.771 174.771 175.070 -0.299 RESID 61 (S): CA 57.130 57.130 56.744 0.386 RESID 61 (S): CB 66.030 66.030 65.808 0.222 RESID 61 (S): H 8.066 8.066 8.667 -0.601 RESID 62 (S): N 119.994 119.994 113.819 6.175 RESID 62 (S): CA 61.650 61.650 60.005 1.645 RESID 62 (S): H 8.265 8.265 8.831 -0.566 RESID 63 (R): HA 4.450 4.450 4.520 -0.070 RESID 63 (R): C 175.086 175.086 176.333 -1.247 RESID 63 (R): CA 57.670 57.670 56.163 1.507 RESID 63 (R): CB 30.050 30.050 31.765 -1.715 RESID 64 (Y): N 120.957 120.957 124.353 -3.396 RESID 64 (Y): CA 59.680 59.680 58.424 1.256 RESID 64 (Y): CB 38.720 38.720 39.402 -0.682 RESID 64 (Y): H 7.471 7.471 8.011 -0.540 RESID 65 (P): HA 3.670 3.670 3.194 0.476 RESID 65 (P): C 174.345 174.345 177.246 -2.901 RESID 65 (P): CA 63.460 63.460 64.069 -0.609 RESID 65 (P): CB 33.370 33.370 31.864 1.506 RESID 66 (F): N 126.070 126.070 120.551 5.519 RESID 66 (F): HA 4.243 4.243 4.241 0.002 RESID 66 (F): C 175.867 175.867 175.212 0.655 RESID 66 (F): CA 61.080 61.080 61.180 -0.100 RESID 66 (F): CB 38.010 38.010 39.334 -1.324 RESID 66 (F): H 8.630 8.630 8.327 0.303 RESID 67 (D): N 118.021 118.021 118.297 -0.276 RESID 67 (D): HA 3.959 3.959 4.627 -0.668 RESID 67 (D): CA 5.630 5.630 54.191 -48.561 RESID 67 (D): CB 34.840 34.840 41.747 -6.907 RESID 67 (D): H 7.126 7.126 8.491 -1.365 RESID 68 (S): N 120.730 120.730 115.840 4.890 RESID 68 (S): CA 55.750 55.750 55.120 0.630 RESID 68 (S): CB 61.900 61.900 62.693 -0.793 RESID 68 (S): H 8.091 8.091 7.929 0.162 RESID 69 (P): HA 4.356 4.356 4.310 0.046 RESID 69 (P): CA 62.080 62.080 62.125 -0.045 RESID 69 (P): CB 32.710 32.710 32.624 0.086 RESID 70 (Q): N 119.493 119.493 121.461 -1.968 RESID 70 (Q): CA 55.070 55.070 54.926 0.144 RESID 70 (Q): CB 30.490 30.490 28.922 1.568 RESID 70 (Q): H 8.049 8.049 7.987 0.062 RESID 71 (V): HA 4.400 4.400 4.661 -0.261 RESID 71 (V): CA 59.810 59.810 60.266 -0.456 RESID 71 (V): CB 32.840 32.840 33.192 -0.352 RESID 72 (M): N 120.767 120.767 121.861 -1.094 RESID 72 (M): HA 4.731 4.731 4.827 -0.096 RESID 72 (M): C 174.779 174.779 174.819 -0.040 RESID 72 (M): CA 54.390 54.390 53.721 0.669 RESID 72 (M): CB 36.140 36.140 37.663 -1.523 RESID 72 (M): H 8.245 8.245 8.270 -0.025 RESID 73 (F): N 120.458 120.458 120.922 -0.464 RESID 73 (F): HA 5.214 5.214 5.468 -0.254 RESID 73 (F): C 175.404 175.404 176.767 -1.363 RESID 73 (F): CA 59.580 59.580 58.282 1.298 RESID 73 (F): CB 40.620 40.620 39.911 0.709 RESID 73 (F): H 9.193 9.193 8.773 0.420 RESID 74 (T): N 113.842 113.842 114.905 -1.063 RESID 74 (T): HA 4.777 4.777 4.768 0.009 RESID 74 (T): C 173.551 173.551 174.049 -0.498 RESID 74 (T): CA 59.580 59.580 59.938 -0.358 RESID 74 (T): CB 71.300 71.300 71.788 -0.488 RESID 74 (T): H 8.894 8.894 9.063 -0.169 RESID 75 (G): N 109.259 109.259 107.944 1.315 RESID 75 (G): C 173.980 173.980 173.871 0.109 RESID 75 (G): CA 44.710 44.710 44.539 0.171 RESID 75 (G): H 8.058 8.058 7.972 0.086 RESID 76 (E): N 116.661 116.661 120.088 -3.427 RESID 76 (E): HA 4.141 4.141 4.396 -0.255 RESID 76 (E): C 176.624 176.624 175.468 1.156 RESID 76 (E): CA 58.040 58.040 56.322 1.718 RESID 76 (E): CB 30.910 30.910 30.083 0.827 RESID 76 (E): H 8.356 8.356 8.411 -0.055 RESID 77 (N): N 118.469 118.469 118.104 0.365 RESID 77 (N): HA 5.110 5.110 4.767 0.343 RESID 77 (N): C 176.525 176.525 173.758 2.767 RESID 77 (N): CA 52.240 52.240 53.065 -0.824 RESID 77 (N): CB 39.710 39.710 39.177 0.533 RESID 77 (N): H 8.614 8.614 8.042 0.572 RESID 78 (I): N 117.605 117.605 124.592 -6.987 RESID 78 (I): CA 59.390 59.390 56.920 2.470 RESID 78 (I): CB 41.640 41.640 36.920 4.720 RESID 78 (I): H 7.736 7.736 8.204 -0.468 RESID 79 (P): C 176.134 176.134 175.467 0.667 RESID 79 (P): CA 62.830 62.830 62.151 0.679 RESID 79 (P): CB 31.160 31.160 32.478 -1.318 RESID 80 (V): N 123.378 123.378 119.833 3.545 RESID 80 (V): CA 62.830 62.830 61.208 1.622 RESID 80 (V): CB 29.920 29.920 33.827 -3.907 RESID 80 (V): H 8.297 8.297 8.129 0.168 RESID 82 (P): C 176.169 176.169 176.446 -0.277 RESID 82 (P): CA 64.710 64.710 65.168 -0.458 RESID 82 (P): CB 31.670 31.670 31.829 -0.159 RESID 83 (H): N 121.199 121.199 112.603 8.596 RESID 83 (H): HA 4.841 4.841 4.768 0.073 RESID 83 (H): C 173.457 173.457 173.727 -0.270 RESID 83 (H): CA 54.680 54.680 55.218 -0.538 RESID 83 (H): CB 31.230 31.230 30.800 0.430 RESID 83 (H): H 10.996 10.996 8.440 2.556 RESID 84 (V): N 121.050 121.050 121.100 -0.050 RESID 84 (V): HA 4.777 4.777 5.052 -0.275 RESID 84 (V): C 175.155 175.155 174.678 0.477 RESID 84 (V): CA 61.100 61.100 60.916 0.184 RESID 84 (V): CB 34.110 34.110 34.540 -0.430 RESID 84 (V): H 8.058 8.058 7.608 0.450 RESID 85 (Y): N 126.195 126.195 125.964 0.231 RESID 85 (Y): HA 4.685 4.685 4.878 -0.193 RESID 85 (Y): C 179.268 179.268 177.302 1.966 RESID 85 (Y): CA 59.390 59.390 57.188 2.202 RESID 85 (Y): CB 41.270 41.270 40.553 0.717 RESID 85 (Y): H 9.136 9.136 9.234 -0.098 RESID 86 (S): N 115.546 115.546 117.078 -1.532 RESID 86 (S): HA 3.935 3.935 4.173 -0.238 RESID 86 (S): C 174.309 174.309 174.434 -0.125 RESID 86 (S): CA 61.890 61.890 60.498 1.392 RESID 86 (S): CB 62.230 62.230 63.277 -1.047 RESID 86 (S): H 10.052 10.052 8.821 1.231 RESID 87 (N): N 116.470 116.470 115.543 0.927 RESID 87 (N): C 175.624 175.624 175.794 -0.170 RESID 87 (N): CA 52.340 52.340 52.435 -0.096 RESID 87 (N): CB 37.490 37.490 37.830 -0.340 RESID 87 (N): H 7.331 7.331 8.061 -0.730 RESID 88 (G): N 108.412 108.412 107.721 0.691 RESID 88 (G): C 174.247 174.247 174.039 0.208 RESID 88 (G): CA 45.910 45.910 45.213 0.697 RESID 88 (G): H 8.737 8.737 8.348 0.389 RESID 89 (H): N 119.508 119.508 122.496 -2.988 RESID 89 (H): CA 56.300 56.300 57.599 -1.299 RESID 89 (H): CB 31.860 31.860 30.608 1.252 RESID 89 (H): H 7.494 7.494 8.766 -1.272 RESID 90 (I): HA 4.414 4.414 4.614 -0.200 RESID 90 (I): C 174.510 174.510 175.890 -1.380 RESID 90 (I): CA 58.320 58.320 60.177 -1.857 RESID 90 (I): CB 39.280 39.280 39.073 0.207 RESID 91 (C): N 123.587 123.587 129.228 -5.641 RESID 91 (C): CA 63.580 63.580 58.306 5.274 RESID 91 (C): CB 33.390 33.390 25.648 7.742 RESID 91 (C): H 7.304 7.304 8.968 -1.664 RESID 92 (L): HA 4.670 4.670 4.638 0.032 RESID 92 (L): C 175.822 175.822 176.811 -0.989 RESID 92 (L): CA 59.460 59.460 53.627 5.832 RESID 92 (L): CB 41.420 41.420 44.587 -3.167 RESID 93 (S): N 111.707 111.707 124.317 -12.610 RESID 93 (S): HA 4.331 4.331 4.297 0.034 RESID 93 (S): C 177.433 177.433 176.129 1.304 RESID 93 (S): CA 62.150 62.150 60.816 1.334 RESID 93 (S): H 9.037 9.037 8.876 0.161 RESID 94 (I): N 118.993 118.993 115.872 3.121 RESID 94 (I): HA 173.538 173.538 4.124 169.414 RESID 94 (I): CA 64.310 64.310 63.124 1.185 RESID 94 (I): CB 37.900 37.900 37.300 0.600 RESID 94 (I): H 7.859 7.859 8.047 -0.188 RESID 95 (L): N 113.763 113.763 119.508 -5.745 RESID 95 (L): HA 4.652 4.652 4.449 0.203 RESID 95 (L): C 178.458 178.458 177.341 1.117 RESID 95 (L): CA 55.330 55.330 55.495 -0.165 RESID 95 (L): CB 42.080 42.080 41.651 0.429 RESID 95 (L): H 7.351 7.351 8.097 -0.746 RESID 96 (T): N 109.929 109.929 112.837 -2.908 RESID 96 (T): HA 4.338 4.338 4.526 -0.188 RESID 96 (T): C 175.947 175.947 176.149 -0.202 RESID 96 (T): CA 60.960 60.960 63.259 -2.299 RESID 96 (T): CB 69.280 69.280 69.566 -0.286 RESID 96 (T): H 7.794 7.794 8.072 -0.278 RESID 97 (E): N 123.314 123.314 120.303 3.011 RESID 97 (E): HA 4.317 4.317 4.403 -0.086 RESID 97 (E): C 176.907 176.907 177.398 -0.491 RESID 97 (E): CA 58.680 58.680 58.319 0.361 RESID 97 (E): CB 30.790 30.790 30.691 0.099 RESID 97 (E): H 8.913 8.913 8.150 0.763 RESID 98 (D): N 116.420 116.420 118.252 -1.832 RESID 98 (D): CA 54.190 54.190 53.983 0.207 RESID 98 (D): CB 41.500 41.500 41.015 0.485 RESID 98 (D): H 8.124 8.124 8.114 0.010 RESID 99 (W): HA 4.420 4.420 4.604 -0.184 RESID 99 (W): C 176.495 176.495 175.803 0.692 RESID 99 (W): CA 59.430 59.430 58.400 1.030 RESID 99 (W): CB 29.580 29.580 30.133 -0.552 RESID 100 (S): N 120.993 120.993 120.480 0.513 RESID 100 (S): CA 55.370 55.370 53.899 1.471 RESID 100 (S): CB 64.860 64.860 64.838 0.021 RESID 100 (S): H 5.703 5.703 6.889 -1.186 RESID 101 (P): HA 4.193 4.193 4.479 -0.286 RESID 101 (P): C 175.227 175.227 176.420 -1.193 RESID 101 (P): CA 63.700 63.700 63.880 -0.180 RESID 101 (P): CB 31.420 31.420 31.754 -0.334 RESID 102 (A): N 118.668 118.668 120.242 -1.574 RESID 102 (A): HA 4.094 4.094 4.185 -0.091 RESID 102 (A): C 178.797 178.797 177.911 0.886 RESID 102 (A): CA 52.830 52.830 52.317 0.513 RESID 102 (A): CB 19.010 19.010 19.089 -0.079 RESID 102 (A): H 7.290 7.290 7.192 0.097 RESID 103 (L): N 119.365 119.365 119.552 -0.187 RESID 103 (L): CA 54.210 54.210 54.380 -0.171 RESID 103 (L): CB 41.710 41.710 42.703 -0.993 RESID 103 (L): H 7.263 7.263 7.095 0.168 RESID 104 (S): HA 4.381 4.381 5.093 -0.712 RESID 104 (S): C 175.278 175.278 175.907 -0.629 RESID 104 (S): CA 56.500 56.500 56.159 0.341 RESID 104 (S): CB 66.770 66.770 66.158 0.612 RESID 105 (V): N 123.025 123.025 122.644 0.381 RESID 105 (V): HA 3.612 3.612 3.763 -0.151 RESID 105 (V): C 179.053 179.053 177.522 1.531 RESID 105 (V): CA 68.070 68.070 66.675 1.395 RESID 105 (V): CB 31.620 31.620 31.555 0.065 RESID 105 (V): H 9.841 9.841 8.362 1.479 RESID 106 (Q): N 121.218 121.218 119.342 1.876 RESID 106 (Q): HA 3.855 3.855 3.932 -0.077 RESID 106 (Q): C 177.698 177.698 178.203 -0.505 RESID 106 (Q): CA 61.130 61.130 59.671 1.459 RESID 106 (Q): CB 28.230 28.230 28.222 0.008 RESID 106 (Q): H 9.109 9.109 8.557 0.552 RESID 107 (S): N 115.531 115.531 116.142 -0.611 RESID 107 (S): C 177.828 177.828 177.067 0.761 RESID 107 (S): CA 62.500 62.500 62.183 0.317 RESID 107 (S): CB 62.670 62.670 62.885 -0.215 RESID 107 (S): H 8.209 8.209 8.128 0.081 RESID 108 (V): N 123.756 123.756 122.341 1.415 RESID 108 (V): HA 3.661 3.661 3.821 -0.160 RESID 108 (V): C 178.087 178.087 177.993 0.094 RESID 108 (V): CA 66.970 66.970 66.702 0.268 RESID 108 (V): CB 31.710 31.710 31.868 -0.158 RESID 108 (V): H 8.256 8.256 8.050 0.206 RESID 109 (C): N 118.175 118.175 118.558 -0.383 RESID 109 (C): HA 3.935 3.935 4.216 -0.281 RESID 109 (C): C 176.918 176.918 176.903 0.015 RESID 109 (C): CA 65.890 65.890 64.818 1.072 RESID 109 (C): CB 27.800 27.800 26.978 0.822 RESID 109 (C): H 8.781 8.781 8.499 0.282 RESID 110 (L): N 118.491 118.491 121.674 -3.183 RESID 110 (L): HA 4.110 4.110 4.130 -0.020 RESID 110 (L): C 180.150 180.150 178.417 1.733 RESID 110 (L): CA 58.480 58.480 57.910 0.570 RESID 110 (L): CB 41.010 41.010 41.735 -0.725 RESID 110 (L): H 8.543 8.543 8.467 0.076 RESID 111 (S): N 117.917 117.917 116.338 1.579 RESID 111 (S): C 177.009 177.009 176.976 0.033 RESID 111 (S): CA 63.050 63.050 62.821 0.229 RESID 111 (S): CB 62.980 62.980 62.770 0.209 RESID 111 (S): H 8.181 8.181 8.132 0.049 RESID 112 (I): N 124.764 124.764 122.880 1.884 RESID 112 (I): HA 3.673 3.673 3.614 0.059 RESID 112 (I): C 177.441 177.441 177.662 -0.221 RESID 112 (I): CA 65.430 65.430 65.702 -0.272 RESID 112 (I): CB 37.950 37.950 37.725 0.225 RESID 112 (I): H 8.249 8.249 8.323 -0.074 RESID 113 (I): N 121.123 121.123 120.667 0.456 RESID 113 (I): HA 3.596 3.596 3.408 0.188 RESID 113 (I): C 179.525 179.525 178.117 1.408 RESID 113 (I): CA 66.260 66.260 65.940 0.320 RESID 113 (I): CB 38.780 38.780 37.586 1.194 RESID 113 (I): H 8.415 8.415 7.870 0.545 RESID 114 (S): N 115.247 115.247 115.605 -0.358 RESID 114 (S): HA 4.300 4.300 4.208 0.092 RESID 114 (S): C 176.915 176.915 176.779 0.136 RESID 114 (S): CA 61.510 61.510 62.052 -0.542 RESID 114 (S): CB 62.990 62.990 63.071 -0.081 RESID 114 (S): H 8.241 8.241 8.387 -0.146 RESID 115 (M): N 122.921 122.921 122.878 0.043 RESID 115 (M): C 179.552 179.552 177.360 2.192 RESID 115 (M): CA 59.030 59.030 58.822 0.208 RESID 115 (M): CB 33.040 33.040 32.553 0.487 RESID 115 (M): H 8.216 8.216 7.936 0.280 RESID 116 (L): N 120.553 120.553 115.989 4.564 RESID 116 (L): HA 4.077 4.077 3.810 0.267 RESID 116 (L): C 179.264 179.264 179.682 -0.418 RESID 116 (L): CA 58.770 58.770 56.852 1.918 RESID 116 (L): CB 40.630 40.630 41.773 -1.143 RESID 116 (L): H 7.981 7.981 8.186 -0.205 RESID 117 (S): N 114.100 114.100 114.536 -0.436 RESID 117 (S): HA 4.342 4.342 4.523 -0.181 RESID 117 (S): C 175.042 175.042 176.069 -1.027 RESID 117 (S): CA 61.700 61.700 60.856 0.844 RESID 117 (S): CB 63.120 63.120 63.698 -0.578 RESID 117 (S): H 8.467 8.467 8.314 0.153 RESID 118 (S): N 113.628 113.628 116.146 -2.518 RESID 118 (S): HA 4.485 4.485 4.662 -0.177 RESID 118 (S): C 174.142 174.142 174.782 -0.640 RESID 118 (S): CA 59.000 59.000 57.303 1.698 RESID 118 (S): CB 64.040 64.040 63.552 0.488 RESID 118 (S): H 8.037 8.037 7.901 0.136 RESID 119 (C): N 122.293 122.293 121.327 0.966 RESID 119 (C): CA 59.190 59.190 60.256 -1.066 RESID 119 (C): CB 28.270 28.270 28.648 -0.378 RESID 119 (C): H 7.250 7.250 7.735 -0.485 RESID 120 (K): HA 4.540 4.540 4.633 -0.093 RESID 120 (K): C 176.345 176.345 175.104 1.241 RESID 120 (K): CA 65.050 65.050 55.459 9.591 RESID 120 (K): CB 33.550 33.550 35.676 -2.126 RESID 121 (E): N 120.936 120.936 124.912 -3.976 RESID 121 (E): HA 4.229 4.229 4.162 0.067 RESID 121 (E): C 174.053 174.053 176.309 -2.256 RESID 121 (E): CA 56.190 56.190 56.820 -0.630 RESID 121 (E): CB 32.690 32.690 30.473 2.217 RESID 121 (E): H 7.700 7.700 8.503 -0.803 RESID 122 (K): N 127.472 127.472 122.588 4.884 RESID 122 (K): HA 3.862 3.862 4.399 -0.537 RESID 122 (K): C 174.440 174.440 175.936 -1.496 RESID 122 (K): CA 58.280 58.280 56.685 1.595 RESID 122 (K): CB 32.410 32.410 33.250 -0.840 RESID 122 (K): H 8.890 8.890 8.476 0.414 RESID 123 (R): N 123.268 123.268 121.623 1.645 RESID 123 (R): HA 4.270 4.270 4.514 -0.244 RESID 123 (R): C 172.653 172.653 175.438 -2.785 RESID 123 (R): CA 54.580 54.580 54.836 -0.255 RESID 123 (R): CB 32.230 32.230 31.770 0.460 RESID 123 (R): H 6.841 6.841 8.474 -1.633 RESID 124 (R): N 116.787 116.787 122.210 -5.423 RESID 124 (R): CA 54.710 54.710 54.638 0.072 RESID 124 (R): CB 29.080 29.080 29.653 -0.573 RESID 124 (R): H 8.044 8.044 8.424 -0.380 RESID 126 (P): CA 64.800 64.800 64.218 0.583 RESID 126 (P): CB 31.780 31.780 32.276 -0.496 RESID 127 (D): N 115.165 115.165 120.205 -5.040 RESID 127 (D): HA 5.124 5.124 4.815 0.309 RESID 127 (D): C 172.871 172.871 175.551 -2.680 RESID 127 (D): CA 52.670 52.670 52.711 -0.041 RESID 127 (D): CB 39.140 39.140 40.621 -1.481 RESID 127 (D): H 8.711 8.711 8.354 0.357 RESID 128 (N): N 127.858 127.858 123.580 4.278 RESID 128 (N): CA 56.480 56.480 54.113 2.367 RESID 128 (N): CB 38.560 38.560 39.514 -0.953 RESID 128 (N): H 8.502 8.502 8.964 -0.462 RESID 129 (S): C 176.346 176.346 176.212 0.134 RESID 129 (S): CA 62.330 62.330 61.755 0.575 RESID 130 (F): N 121.897 121.897 124.769 -2.872 RESID 130 (F): HA 4.120 4.120 4.274 -0.154 RESID 130 (F): C 177.740 177.740 176.722 1.018 RESID 130 (F): CA 60.960 60.960 61.663 -0.703 RESID 130 (F): CB 39.760 39.760 39.208 0.552 RESID 130 (F): H 8.022 8.022 8.603 -0.581 RESID 131 (Y): N 122.173 122.173 120.815 1.358 RESID 131 (Y): HA 3.746 3.746 4.019 -0.273 RESID 131 (Y): C 178.140 178.140 177.750 0.390 RESID 131 (Y): CA 62.290 62.290 61.765 0.525 RESID 131 (Y): CB 39.540 39.540 38.337 1.203 RESID 131 (Y): H 8.871 8.871 8.162 0.709 RESID 132 (V): N 116.993 116.993 118.585 -1.592 RESID 132 (V): C 178.082 178.082 177.620 0.462 RESID 132 (V): CA 66.330 66.330 66.596 -0.266 RESID 132 (V): CB 31.450 31.450 31.491 -0.041 RESID 132 (V): H 8.551 8.551 8.020 0.531 RESID 133 (R): N 118.860 118.860 120.013 -1.153 RESID 133 (R): CA 58.980 58.980 59.678 -0.699 RESID 133 (R): CB 30.250 30.250 30.166 0.084 RESID 133 (R): H 7.545 7.545 8.110 -0.565 RESID 134 (T): CA 62.280 62.280 64.571 -2.291 RESID 134 (T): CB 69.790 69.790 68.855 0.935 RESID 135 (C): N 125.959 125.959 120.098 5.861 RESID 135 (C): CA 59.760 59.760 61.854 -2.094 RESID 135 (C): CB 39.010 39.010 26.122 12.888 RESID 135 (C): H 7.881 7.881 7.990 -0.109 RESID 136 (N): HA 4.010 4.010 4.565 -0.555 RESID 136 (N): C 177.768 177.768 175.727 2.041 RESID 136 (N): CA 54.160 54.160 54.948 -0.788 RESID 136 (N): CB 38.470 38.470 38.133 0.337 RESID 137 (K): N 119.224 119.224 117.348 1.876 RESID 137 (K): HA 4.196 4.196 4.333 -0.137 RESID 137 (K): C 176.185 176.185 176.618 -0.433 RESID 137 (K): CA 56.980 56.980 56.171 0.809 RESID 137 (K): CB 32.870 32.870 33.465 -0.595 RESID 137 (K): H 7.678 7.678 7.712 -0.034 RESID 138 (N): N 117.174 117.174 120.475 -3.301 RESID 138 (N): CA 51.530 51.530 51.523 0.007 RESID 138 (N): CB 38.940 38.940 38.128 0.812 RESID 138 (N): H 7.969 7.969 7.805 0.164 RESID 139 (P): HA 4.398 4.398 4.483 -0.085 RESID 139 (P): C 177.335 177.335 176.606 0.729 RESID 139 (P): CA 63.850 63.850 62.709 1.141 RESID 139 (P): CB 32.110 32.110 32.405 -0.295 RESID 140 (K): N 118.218 118.218 120.054 -1.836 RESID 140 (K): HA 32.650 32.650 4.331 28.319 RESID 140 (K): C 176.564 176.564 177.268 -0.704 RESID 140 (K): CA 56.990 56.990 55.933 1.057 RESID 140 (K): H 8.108 8.108 8.431 -0.323 RESID 141 (K): N 119.276 119.276 118.121 1.155 RESID 141 (K): C 177.924 177.924 176.669 1.255 RESID 141 (K): CA 56.100 56.100 58.068 -1.968 RESID 141 (K): CB 29.780 29.780 31.825 -2.045 RESID 141 (K): H 8.135 8.135 7.789 0.346 RESID 142 (T): N 115.380 115.380 106.829 8.551 RESID 142 (T): CA 61.850 61.850 63.103 -1.253 RESID 142 (T): CB 69.660 69.660 68.778 0.882 RESID 142 (T): H 8.030 8.030 7.694 0.336 RESID 143 (K): C 178.955 178.955 176.010 2.945 RESID 144 (W): N 120.470 120.470 120.710 -0.240 RESID 144 (W): C 176.557 176.557 173.645 2.912 RESID 144 (W): CA 57.870 57.870 57.469 0.401 RESID 144 (W): CB 33.000 33.000 31.375 1.625 RESID 144 (W): H 8.094 8.094 7.848 0.246 RESID 145 (W): N 120.330 120.330 127.913 -7.583 RESID 145 (W): CA 57.120 57.120 55.661 1.459 RESID 145 (W): CB 32.850 32.850 30.731 2.119 RESID 145 (W): H 8.488 8.488 8.098 0.390 RESID 146 (Y): C 174.706 174.706 175.324 -0.618 RESID 146 (Y): CA 57.430 57.430 58.476 -1.046 RESID 146 (Y): CB 38.740 38.740 39.236 -0.496 RESID 147 (H): N 121.604 121.604 126.471 -4.867 RESID 147 (H): HA 4.186 4.186 4.119 0.067 RESID 147 (H): C 176.874 176.874 173.989 2.885 RESID 147 (H): CA 56.240 56.240 57.022 -0.782 RESID 147 (H): CB 31.200 31.200 29.791 1.409 RESID 147 (H): H 7.886 7.886 7.758 0.128 RESID 148 (D): N 122.629 122.629 129.007 -6.378 RESID 148 (D): HA 4.544 4.544 4.674 -0.130 RESID 148 (D): C 175.661 175.661 174.640 1.021 RESID 148 (D): CA 54.180 54.180 53.506 0.674 RESID 148 (D): CB 41.680 41.680 40.366 1.314 RESID 148 (D): H 8.109 8.109 8.257 -0.148 RESID 149 (D): N 121.321 121.321 119.655 1.666 RESID 149 (D): HA 4.654 4.654 4.421 0.233 RESID 149 (D): C 176.551 176.551 176.116 0.435 RESID 149 (D): CA 54.610 54.610 55.394 -0.784 RESID 149 (D): CB 41.360 41.360 39.240 2.120 RESID 149 (D): H 8.395 8.395 7.938 0.457 RESID 150 (T): N 113.450 113.450 109.109 4.341 RESID 150 (T): HA 4.296 4.296 4.110 0.186 RESID 150 (T): C 173.994 173.994 174.377 -0.383 RESID 150 (T): CA 62.310 62.310 62.553 -0.243 RESID 150 (T): CB 69.870 69.870 69.523 0.347 RESID 150 (T): H 8.259 8.259 7.357 0.902 N HA C CA CB H RESID 7 (R): -0.527 0.092 -0.189 0.516 -0.996 0.825 RESID 8 (L): -1.166 0.005 0.179 0.098 0.430 0.408 RESID 9 (Q): -0.510 0.043 -0.027 -0.151 -0.017 -0.234 RESID 10 (K): -0.688 0.093 0.808 -0.150 0.160 -0.613 RESID 11 (E): 0.473 0.121 0.040 1.535 0.958 0.386 RESID 12 (L): 1.182 ----- 0.385 -0.034 -0.637 0.312 RESID 13 (L): 0.824 -0.151 0.092 0.222 0.519 -0.451 RESID 14 (A): -2.008 0.192 -3.399 -0.083 -0.104 -0.488 RESID 15 (L): 1.506 ----- ----- 0.080 0.548 -0.344 RESID 16 (Q): -1.694 0.015 -0.261 0.157 0.995 -0.008 RESID 17 (N): -1.761 0.034 -0.134 -0.202 0.545 -0.037 RESID 18 (D): 0.916 ----- ----- 1.221 -0.669 0.152 RESID 21 (P): ----- -0.007 0.130 -0.421 0.267 ----- RESID 22 (G): 0.089 ----- 0.515 0.744 ----- -0.235 RESID 23 (M): -0.411 0.411 0.499 0.369 -1.035 0.011 RESID 24 (T): -6.549 -0.119 0.187 -0.490 0.467 -0.677 RESID 25 (L): -1.597 -0.032 -0.410 0.859 0.349 0.413 RESID 26 (N): -0.804 ----- 0.032 1.915 2.273 0.253 RESID 27 (E): -12.323 ----- ----- 1.001 ----- 0.080 RESID 30 (V): ----- ----- 0.484 -5.241 -4.347 ----- RESID 31 (Q): 3.303 ----- ----- 0.357 0.747 -0.840 RESID 34 (I): ----- 0.446 1.742 -6.150 3.441 ----- RESID 35 (T): -12.291 ----- ----- -0.630 1.191 -1.153 RESID 36 (Q): ----- 0.651 -0.725 0.195 0.950 ----- RESID 37 (W): 0.139 0.452 -0.820 -0.328 1.822 0.058 RESID 38 (I): -2.166 0.149 ----- -1.345 -0.082 -0.656 RESID 39 (V): 0.113 -0.145 0.369 0.336 1.319 0.247 RESID 40 (D): 0.035 -0.548 -0.461 2.078 -0.913 0.255 RESID 41 (M): 3.661 -0.022 -0.236 0.025 -0.544 -0.489 RESID 42 (E): 4.143 -0.278 -0.147 0.484 -1.157 0.171 RESID 43 (G): -1.489 ----- 0.164 -0.070 ----- 0.324 RESID 44 (A): 0.959 ----- ----- 0.781 -0.425 0.371 RESID 45 (P): ----- 0.243 0.280 -1.283 0.823 ----- RESID 46 (G): -2.390 ----- -0.243 0.865 ----- 0.085 RESID 47 (T): -5.791 0.369 -0.168 0.226 3.621 -0.004 RESID 48 (L): -2.078 -0.158 -1.136 -0.504 -0.075 0.382 RESID 49 (Y): 1.025 -0.059 -0.502 2.079 1.049 0.334 RESID 50 (E): -1.467 -0.427 -0.299 -0.212 0.878 -0.578 RESID 51 (G): -0.489 ----- -0.034 0.676 ----- 0.089 RESID 52 (E): -1.746 -0.223 ----- 0.317 1.982 -0.191 RESID 53 (K): -5.338 -0.261 -0.500 -0.838 0.780 -0.266 RESID 54 (F): -2.240 0.671 0.740 -2.207 0.098 -0.017 RESID 55 (Q): 0.323 -0.133 -0.456 1.264 1.747 0.950 RESID 56 (L): -1.777 -0.366 -0.725 -0.084 1.804 0.353 RESID 57 (L): 0.285 -0.172 -0.085 0.527 0.383 0.082 RESID 58 (F): -3.941 -0.177 -0.506 -0.006 2.498 -0.252 RESID 59 (K): -2.707 -0.237 -0.158 0.142 0.804 0.285 RESID 60 (F): 2.961 -0.359 -0.553 0.668 -1.272 0.265 RESID 61 (S): 0.500 ----- -0.299 0.386 0.222 -0.601 RESID 62 (S): 6.175 ----- ----- 1.645 ----- -0.566 RESID 63 (R): ----- -0.070 -1.247 1.507 -1.715 ----- RESID 64 (Y): -3.396 ----- ----- 1.256 -0.682 -0.540 RESID 65 (P): ----- 0.476 -2.901 -0.609 1.506 ----- RESID 66 (F): 5.519 0.002 0.655 -0.100 -1.324 0.303 RESID 67 (D): -0.276 -0.668 ----- -48.561 -6.907 -1.365 RESID 68 (S): 4.890 ----- ----- 0.630 -0.793 0.162 RESID 69 (P): ----- 0.046 ----- -0.045 0.086 ----- RESID 70 (Q): -1.968 ----- ----- 0.144 1.568 0.062 RESID 71 (V): ----- -0.261 ----- -0.456 -0.352 ----- RESID 72 (M): -1.094 -0.096 -0.040 0.669 -1.523 -0.025 RESID 73 (F): -0.464 -0.254 -1.363 1.298 0.709 0.420 RESID 74 (T): -1.063 0.009 -0.498 -0.358 -0.488 -0.169 RESID 75 (G): 1.315 ----- 0.109 0.171 ----- 0.086 RESID 76 (E): -3.427 -0.255 1.156 1.718 0.827 -0.055 RESID 77 (N): 0.365 0.343 2.767 -0.824 0.533 0.572 RESID 78 (I): -6.987 ----- ----- 2.470 4.720 -0.468 RESID 79 (P): ----- ----- 0.667 0.679 -1.318 ----- RESID 80 (V): 3.545 ----- ----- 1.622 -3.907 0.168 RESID 82 (P): ----- ----- -0.277 -0.458 -0.159 ----- RESID 83 (H): 8.596 0.073 -0.270 -0.538 0.430 2.556 RESID 84 (V): -0.050 -0.275 0.477 0.184 -0.430 0.450 RESID 85 (Y): 0.231 -0.193 1.966 2.202 0.717 -0.098 RESID 86 (S): -1.532 -0.238 -0.125 1.392 -1.047 1.231 RESID 87 (N): 0.927 ----- -0.170 -0.096 -0.340 -0.730 RESID 88 (G): 0.691 ----- 0.208 0.697 ----- 0.389 RESID 89 (H): -2.988 ----- ----- -1.299 1.252 -1.272 RESID 90 (I): ----- -0.200 -1.380 -1.857 0.207 ----- RESID 91 (C): -5.641 ----- ----- 5.274 7.742 -1.664 RESID 92 (L): ----- 0.032 -0.989 5.832 -3.167 ----- RESID 93 (S): -12.610 0.034 1.304 1.334 ----- 0.161 RESID 94 (I): 3.121 169.414 ----- 1.185 0.600 -0.188 RESID 95 (L): -5.745 0.203 1.117 -0.165 0.429 -0.746 RESID 96 (T): -2.908 -0.188 -0.202 -2.299 -0.286 -0.278 RESID 97 (E): 3.011 -0.086 -0.491 0.361 0.099 0.763 RESID 98 (D): -1.832 ----- ----- 0.207 0.485 0.010 RESID 99 (W): ----- -0.184 0.692 1.030 -0.552 ----- RESID 100 (S): 0.513 ----- ----- 1.471 0.021 -1.186 RESID 101 (P): ----- -0.286 -1.193 -0.180 -0.334 ----- RESID 102 (A): -1.574 -0.091 0.886 0.513 -0.079 0.097 RESID 103 (L): -0.187 ----- ----- -0.171 -0.993 0.168 RESID 104 (S): ----- -0.712 -0.629 0.341 0.612 ----- RESID 105 (V): 0.381 -0.151 1.531 1.395 0.065 1.479 RESID 106 (Q): 1.876 -0.077 -0.505 1.459 0.008 0.552 RESID 107 (S): -0.611 ----- 0.761 0.317 -0.215 0.081 RESID 108 (V): 1.415 -0.160 0.094 0.268 -0.158 0.206 RESID 109 (C): -0.383 -0.281 0.015 1.072 0.822 0.282 RESID 110 (L): -3.183 -0.020 1.733 0.570 -0.725 0.076 RESID 111 (S): 1.579 ----- 0.033 0.229 0.209 0.049 RESID 112 (I): 1.884 0.059 -0.221 -0.272 0.225 -0.074 RESID 113 (I): 0.456 0.188 1.408 0.320 1.194 0.545 RESID 114 (S): -0.358 0.092 0.136 -0.542 -0.081 -0.146 RESID 115 (M): 0.043 ----- 2.192 0.208 0.487 0.280 RESID 116 (L): 4.564 0.267 -0.418 1.918 -1.143 -0.205 RESID 117 (S): -0.436 -0.181 -1.027 0.844 -0.578 0.153 RESID 118 (S): -2.518 -0.177 -0.640 1.698 0.488 0.136 RESID 119 (C): 0.966 ----- ----- -1.066 -0.378 -0.485 RESID 120 (K): ----- -0.093 1.241 9.591 -2.126 ----- RESID 121 (E): -3.976 0.067 -2.256 -0.630 2.217 -0.803 RESID 122 (K): 4.884 -0.537 -1.496 1.595 -0.840 0.414 RESID 123 (R): 1.645 -0.244 -2.785 -0.255 0.460 -1.633 RESID 124 (R): -5.423 ----- ----- 0.072 -0.573 -0.380 RESID 126 (P): ----- ----- ----- 0.583 -0.496 ----- RESID 127 (D): -5.040 0.309 -2.680 -0.041 -1.481 0.357 RESID 128 (N): 4.278 ----- ----- 2.367 -0.953 -0.462 RESID 129 (S): ----- ----- 0.134 0.575 ----- ----- RESID 130 (F): -2.872 -0.154 1.018 -0.703 0.552 -0.581 RESID 131 (Y): 1.358 -0.273 0.390 0.525 1.203 0.709 RESID 132 (V): -1.592 ----- 0.462 -0.266 -0.041 0.531 RESID 133 (R): -1.153 ----- ----- -0.699 0.084 -0.565 RESID 134 (T): ----- ----- ----- -2.291 0.935 ----- RESID 135 (C): 5.861 ----- ----- -2.094 12.888 -0.109 RESID 136 (N): ----- -0.555 2.041 -0.788 0.337 ----- RESID 137 (K): 1.876 -0.137 -0.433 0.809 -0.595 -0.034 RESID 138 (N): -3.301 ----- ----- 0.007 0.812 0.164 RESID 139 (P): ----- -0.085 0.729 1.141 -0.295 ----- RESID 140 (K): -1.836 28.319 -0.704 1.057 ----- -0.323 RESID 141 (K): 1.155 ----- 1.255 -1.968 -2.045 0.346 RESID 142 (T): 8.551 ----- ----- -1.253 0.882 0.336 RESID 143 (K): ----- ----- 2.945 ----- ----- ----- RESID 144 (W): -0.240 ----- 2.912 0.401 1.625 0.246 RESID 145 (W): -7.583 ----- ----- 1.459 2.119 0.390 RESID 146 (Y): ----- ----- -0.618 -1.046 -0.496 ----- RESID 147 (H): -4.867 0.067 2.885 -0.782 1.409 0.128 RESID 148 (D): -6.378 -0.130 1.021 0.674 1.314 -0.148 RESID 149 (D): 1.666 0.233 0.435 -0.784 2.120 0.457 RESID 150 (T): 4.341 0.186 -0.383 -0.243 0.347 0.902 DATA CS_STAT_INFO N RMS: 3.678 ppm Count: 112 Average Difference: 0.637 +/- 3.639 ppm DATA CS_STAT_INFO HA RMS: 17.718 ppm Count: 94 Average Difference: -2.059 +/- 17.693 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 104 Average Difference: -0.033 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 4.464 ppm Count: 136 Average Difference: 0.060 +/- 4.480 ppm DATA CS_STAT_INFO CB RMS: 1.951 ppm Count: 125 Average Difference: -0.298 +/- 1.936 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 112 Average Difference: -0.001 +/- 0.586 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.298 -0.004 RESID 6 (K): C 176.970 176.970 179.461 -2.491 RESID 6 (K): CA 58.370 58.370 59.333 -0.963 RESID 6 (K): CB 32.480 32.480 32.279 0.201 RESID 7 (R): N 119.704 119.704 120.042 -0.338 RESID 7 (R): HA 4.198 4.198 4.086 0.112 RESID 7 (R): C 178.270 178.270 178.915 -0.645 RESID 7 (R): CA 59.030 59.030 59.623 -0.593 RESID 7 (R): CB 28.560 28.560 30.235 -1.675 RESID 7 (R): H 8.599 8.599 8.521 0.078 RESID 8 (L): N 119.704 119.704 120.156 -0.452 RESID 8 (L): HA 4.090 4.090 4.171 -0.081 RESID 8 (L): C 178.980 178.980 179.395 -0.415 RESID 8 (L): CA 58.290 58.290 57.656 0.634 RESID 8 (L): CB 42.060 42.060 41.709 0.351 RESID 8 (L): H 8.599 8.599 8.045 0.554 RESID 9 (Q): N 117.512 117.512 119.254 -1.742 RESID 9 (Q): HA 4.037 4.037 3.987 0.050 RESID 9 (Q): C 178.610 178.610 178.582 0.028 RESID 9 (Q): CA 59.310 59.310 59.478 -0.168 RESID 9 (Q): CB 28.480 28.480 28.480 -0.000 RESID 9 (Q): H 8.066 8.066 8.401 -0.335 RESID 10 (K): N 119.556 119.556 119.740 -0.184 RESID 10 (K): HA 4.080 4.080 3.972 0.108 RESID 10 (K): C 180.040 180.040 178.774 1.266 RESID 10 (K): CA 59.680 59.680 59.818 -0.138 RESID 10 (K): CB 32.460 32.460 32.246 0.214 RESID 10 (K): H 7.678 7.678 8.294 -0.616 RESID 11 (E): N 120.347 120.347 120.773 -0.426 RESID 11 (E): HA 4.176 4.176 4.114 0.062 RESID 11 (E): C 178.770 178.770 178.998 -0.228 RESID 11 (E): CA 61.040 61.040 59.555 1.485 RESID 11 (E): CB 30.660 30.660 29.711 0.949 RESID 11 (E): H 8.533 8.533 7.982 0.551 RESID 12 (L): N 123.285 123.285 119.956 3.329 RESID 12 (L): C 178.570 178.570 179.258 -0.688 RESID 12 (L): CA 58.120 58.120 57.680 0.440 RESID 12 (L): CB 41.080 41.080 41.735 -0.655 RESID 12 (L): H 8.685 8.685 8.353 0.332 RESID 13 (L): N 118.881 118.881 119.423 -0.542 RESID 13 (L): HA 3.997 3.997 4.165 -0.168 RESID 13 (L): C 179.260 179.260 179.321 -0.061 RESID 13 (L): CA 57.900 57.900 57.691 0.209 RESID 13 (L): CB 41.890 41.890 41.436 0.454 RESID 13 (L): H 7.588 7.588 8.146 -0.558 RESID 14 (A): N 120.667 120.667 122.356 -1.689 RESID 14 (A): HA 4.190 4.190 4.032 0.158 RESID 14 (A): C 176.270 176.270 179.771 -3.501 RESID 14 (A): CA 55.190 55.190 55.148 0.042 RESID 14 (A): CB 18.030 18.030 18.232 -0.202 RESID 14 (A): H 7.617 7.617 7.949 -0.332 RESID 15 (L): N 119.965 119.965 118.755 1.210 RESID 15 (L): CA 57.450 57.450 57.244 0.206 RESID 15 (L): CB 42.260 42.260 41.610 0.650 RESID 15 (L): H 7.726 7.726 8.168 -0.442 RESID 16 (Q): N 115.381 115.381 117.932 -2.551 RESID 16 (Q): HA 3.978 3.978 3.980 -0.002 RESID 16 (Q): C 177.950 177.950 178.383 -0.433 RESID 16 (Q): CA 58.460 58.460 58.330 0.130 RESID 16 (Q): CB 29.790 29.790 28.572 1.218 RESID 16 (Q): H 8.028 8.028 8.295 -0.267 RESID 17 (N): N 114.975 114.975 116.599 -1.624 RESID 17 (N): HA 4.630 4.630 4.587 0.043 RESID 17 (N): C 175.303 175.303 175.377 -0.074 RESID 17 (N): CA 54.880 54.880 55.092 -0.212 RESID 17 (N): CB 39.850 39.850 39.200 0.650 RESID 17 (N): H 8.136 8.136 7.891 0.245 RESID 18 (D): N 119.698 119.698 118.609 1.089 RESID 18 (D): CA 52.460 52.460 51.181 1.279 RESID 18 (D): CB 41.510 41.510 42.039 -0.529 RESID 18 (D): H 8.218 8.218 7.977 0.241 RESID 21 (P): HA 4.315 4.315 4.286 0.029 RESID 21 (P): C 177.867 177.867 177.665 0.202 RESID 21 (P): CA 63.820 63.820 64.013 -0.193 RESID 21 (P): CB 31.570 31.570 31.250 0.320 RESID 22 (G): N 111.293 111.293 112.297 -1.004 RESID 22 (G): C 174.342 174.342 173.064 1.278 RESID 22 (G): CA 45.990 45.990 45.260 0.730 RESID 22 (G): H 8.506 8.506 8.648 -0.142 RESID 23 (M): N 118.966 118.966 118.556 0.410 RESID 23 (M): HA 5.699 5.699 5.466 0.233 RESID 23 (M): C 175.386 175.386 174.181 1.205 RESID 23 (M): CA 55.270 55.270 55.098 0.172 RESID 23 (M): CB 35.890 35.890 36.802 -0.912 RESID 23 (M): H 8.017 8.017 7.820 0.197 RESID 24 (T): N 112.647 112.647 121.975 -9.328 RESID 24 (T): HA 4.596 4.596 4.622 -0.026 RESID 24 (T): C 173.407 173.407 173.411 -0.004 RESID 24 (T): CA 60.850 60.850 61.808 -0.958 RESID 24 (T): CB 72.360 72.360 70.047 2.313 RESID 24 (T): H 8.565 8.565 8.749 -0.184 RESID 25 (L): N 126.920 126.920 128.239 -1.319 RESID 25 (L): HA 4.296 4.296 4.509 -0.213 RESID 25 (L): C 175.624 175.624 175.680 -0.056 RESID 25 (L): CA 56.170 56.170 54.229 1.941 RESID 25 (L): CB 42.710 42.710 43.483 -0.773 RESID 25 (L): H 9.189 9.189 8.613 0.576 RESID 26 (N): N 127.108 127.108 120.580 6.528 RESID 26 (N): C 173.783 173.783 172.669 1.114 RESID 26 (N): CA 54.100 54.100 52.295 1.805 RESID 26 (N): CB 40.370 40.370 41.386 -1.016 RESID 26 (N): H 9.000 9.000 8.272 0.728 RESID 27 (E): N 108.990 108.990 125.153 -16.163 RESID 27 (E): CA 56.610 56.610 56.909 -0.299 RESID 27 (E): H 7.631 7.631 8.182 -0.551 RESID 30 (V): C 177.011 177.011 177.018 -0.007 RESID 30 (V): CA 55.230 55.230 59.870 -4.640 RESID 30 (V): CB 30.860 30.860 34.723 -3.863 RESID 31 (Q): N 125.960 125.960 120.544 5.416 RESID 31 (Q): CA 58.430 58.430 58.119 0.311 RESID 31 (Q): CB 29.130 29.130 28.374 0.756 RESID 31 (Q): H 7.880 7.880 8.727 -0.847 RESID 34 (I): HA 4.660 4.660 4.227 0.433 RESID 34 (I): C 178.642 178.642 175.954 2.688 RESID 34 (I): CA 54.970 54.970 60.316 -5.346 RESID 34 (I): CB 42.000 42.000 39.142 2.858 RESID 35 (T): N 110.980 110.980 125.387 -14.407 RESID 35 (T): CA 61.070 61.070 64.390 -3.320 RESID 35 (T): CB 69.090 69.090 68.309 0.781 RESID 35 (T): H 7.825 7.825 8.832 -1.007 RESID 36 (Q): HA 5.624 5.624 5.586 0.038 RESID 36 (Q): C 174.178 174.178 175.163 -0.985 RESID 36 (Q): CA 55.090 55.090 54.587 0.503 RESID 36 (Q): CB 32.290 32.290 33.954 -1.664 RESID 37 (W): N 123.942 123.942 122.655 1.287 RESID 37 (W): HA 5.576 5.576 5.195 0.381 RESID 37 (W): C 174.959 174.959 175.480 -0.521 RESID 37 (W): CA 53.630 53.630 54.731 -1.101 RESID 37 (W): CB 32.950 32.950 32.115 0.834 RESID 37 (W): H 9.242 9.242 9.511 -0.269 RESID 38 (I): N 121.559 121.559 122.300 -0.741 RESID 38 (I): HA 5.279 5.279 5.371 -0.092 RESID 38 (I): CA 59.430 59.430 58.950 0.480 RESID 38 (I): CB 39.240 39.240 39.018 0.222 RESID 38 (I): H 8.778 8.778 8.846 -0.068 RESID 39 (V): N 128.719 128.719 127.690 1.029 RESID 39 (V): HA 4.581 4.581 4.583 -0.002 RESID 39 (V): C 175.175 175.175 175.058 0.117 RESID 39 (V): CA 61.250 61.250 60.762 0.488 RESID 39 (V): CB 35.850 35.850 34.424 1.426 RESID 39 (V): H 9.533 9.533 9.156 0.377 RESID 40 (D): N 128.451 128.451 128.921 -0.470 RESID 40 (D): HA 5.218 5.218 5.648 -0.430 RESID 40 (D): C 175.157 175.157 175.503 -0.346 RESID 40 (D): CA 55.310 55.310 53.101 2.209 RESID 40 (D): CB 42.500 42.500 42.404 0.096 RESID 40 (D): H 9.165 9.165 8.704 0.461 RESID 41 (M): N 120.544 120.544 122.888 -2.344 RESID 41 (M): HA 5.467 5.467 5.326 0.141 RESID 41 (M): C 173.590 173.590 175.238 -1.648 RESID 41 (M): CA 54.610 54.610 54.454 0.156 RESID 41 (M): CB 37.490 37.490 37.503 -0.013 RESID 41 (M): H 8.756 8.756 8.983 -0.227 RESID 42 (E): N 125.740 125.740 123.466 2.274 RESID 42 (E): HA 5.010 5.010 4.986 0.024 RESID 42 (E): C 177.323 177.323 177.196 0.127 RESID 42 (E): CA 54.480 54.480 54.664 -0.184 RESID 42 (E): CB 32.260 32.260 32.529 -0.270 RESID 42 (E): H 8.706 8.706 8.602 0.104 RESID 43 (G): N 111.314 111.314 113.952 -2.638 RESID 43 (G): C 174.121 174.121 174.287 -0.166 RESID 43 (G): CA 45.390 45.390 45.520 -0.130 RESID 43 (G): H 8.917 8.917 8.741 0.176 RESID 44 (A): N 128.665 128.665 128.712 -0.047 RESID 44 (A): CA 51.060 51.060 50.420 0.640 RESID 44 (A): CB 18.470 18.470 18.844 -0.374 RESID 44 (A): H 8.918 8.918 8.468 0.450 RESID 45 (P): HA 4.300 4.300 4.269 0.031 RESID 45 (P): C 177.598 177.598 177.519 0.079 RESID 45 (P): CA 63.410 63.410 63.663 -0.253 RESID 45 (P): CB 31.790 31.790 31.506 0.284 RESID 46 (G): N 111.319 111.319 113.231 -1.912 RESID 46 (G): C 174.290 174.290 174.720 -0.430 RESID 46 (G): CA 45.910 45.910 45.241 0.669 RESID 46 (G): H 9.449 9.449 9.322 0.127 RESID 47 (T): N 107.981 107.981 112.242 -4.261 RESID 47 (T): HA 4.801 4.801 4.623 0.178 RESID 47 (T): C 176.158 176.158 176.106 0.052 RESID 47 (T): CA 60.380 60.380 59.918 0.462 RESID 47 (T): CB 73.420 73.420 71.332 2.088 RESID 47 (T): H 7.426 7.426 7.489 -0.063 RESID 48 (L): N 119.132 119.132 120.722 -1.590 RESID 48 (L): HA 4.057 4.057 4.105 -0.048 RESID 48 (L): C 175.907 175.907 177.256 -1.349 RESID 48 (L): CA 56.490 56.490 57.068 -0.578 RESID 48 (L): CB 41.620 41.620 41.719 -0.099 RESID 48 (L): H 8.966 8.966 8.818 0.148 RESID 49 (Y): N 113.649 113.649 115.231 -1.582 RESID 49 (Y): HA 4.825 4.825 4.812 0.013 RESID 49 (Y): C 174.634 174.634 175.420 -0.786 RESID 49 (Y): CA 56.110 56.110 56.693 -0.583 RESID 49 (Y): CB 38.390 38.390 39.070 -0.680 RESID 49 (Y): H 7.205 7.205 7.781 -0.576 RESID 50 (E): N 122.006 122.006 121.747 0.259 RESID 50 (E): HA 3.477 3.477 4.048 -0.571 RESID 50 (E): C 177.182 177.182 177.851 -0.669 RESID 50 (E): CA 58.100 58.100 58.196 -0.096 RESID 50 (E): CB 30.040 30.040 29.247 0.793 RESID 50 (E): H 6.934 6.934 7.597 -0.663 RESID 51 (G): N 115.165 115.165 115.736 -0.571 RESID 51 (G): C 173.997 173.997 174.010 -0.013 RESID 51 (G): CA 45.500 45.500 44.832 0.668 RESID 51 (G): H 8.752 8.752 8.735 0.017 RESID 52 (E): N 120.251 120.251 121.997 -1.746 RESID 52 (E): HA 3.970 3.970 4.216 -0.246 RESID 52 (E): CA 56.440 56.440 55.986 0.454 RESID 52 (E): CB 32.700 32.700 30.778 1.922 RESID 52 (E): H 7.900 7.900 8.029 -0.129 RESID 53 (K): N 120.435 120.435 126.781 -6.346 RESID 53 (K): HA 4.686 4.686 4.967 -0.281 RESID 53 (K): C 175.285 175.285 175.628 -0.343 RESID 53 (K): CA 55.380 55.380 55.709 -0.329 RESID 53 (K): CB 34.060 34.060 33.342 0.718 RESID 53 (K): H 8.046 8.046 8.305 -0.259 RESID 54 (F): N 122.724 122.724 124.307 -1.583 RESID 54 (F): HA 5.520 5.520 4.863 0.657 RESID 54 (F): C 175.151 175.151 174.431 0.720 RESID 54 (F): CA 54.690 54.690 57.261 -2.571 RESID 54 (F): CB 43.600 43.600 42.324 1.276 RESID 54 (F): H 9.082 9.082 8.973 0.109 RESID 55 (Q): N 121.971 121.971 122.586 -0.615 RESID 55 (Q): HA 5.351 5.351 5.502 -0.151 RESID 55 (Q): C 173.802 173.802 174.319 -0.517 RESID 55 (Q): CA 56.200 56.200 54.726 1.474 RESID 55 (Q): CB 34.320 34.320 31.887 2.433 RESID 55 (Q): H 10.001 10.001 9.137 0.864 RESID 56 (L): N 124.898 124.898 126.428 -1.530 RESID 56 (L): HA 4.692 4.692 4.943 -0.251 RESID 56 (L): C 174.265 174.265 174.824 -0.559 RESID 56 (L): CA 53.420 53.420 54.057 -0.637 RESID 56 (L): CB 46.690 46.690 46.239 0.452 RESID 56 (L): H 9.573 9.573 9.077 0.496 RESID 57 (L): N 124.234 124.234 122.584 1.650 RESID 57 (L): HA 5.170 5.170 5.245 -0.075 RESID 57 (L): C 174.551 174.551 174.508 0.043 RESID 57 (L): CA 53.670 53.670 53.430 0.240 RESID 57 (L): CB 45.520 45.520 44.899 0.621 RESID 57 (L): H 8.890 8.890 8.989 -0.099 RESID 58 (F): N 124.003 124.003 127.177 -3.174 RESID 58 (F): HA 4.750 4.750 5.051 -0.301 RESID 58 (F): C 174.407 174.407 174.381 0.026 RESID 58 (F): CA 56.000 56.000 55.793 0.207 RESID 58 (F): CB 42.940 42.940 40.296 2.644 RESID 58 (F): H 9.134 9.134 9.320 -0.186 RESID 59 (K): N 120.089 120.089 124.579 -4.490 RESID 59 (K): HA 4.883 4.883 4.640 0.243 RESID 59 (K): C 175.192 175.192 174.726 0.466 RESID 59 (K): CA 54.820 54.820 55.044 -0.224 RESID 59 (K): CB 35.530 35.530 34.264 1.266 RESID 59 (K): H 8.732 8.732 8.441 0.291 RESID 60 (F): N 123.988 123.988 126.535 -2.547 RESID 60 (F): HA 4.304 4.304 4.464 -0.160 RESID 60 (F): C 174.636 174.636 175.017 -0.381 RESID 60 (F): CA 57.250 57.250 57.358 -0.108 RESID 60 (F): CB 41.160 41.160 40.682 0.478 RESID 60 (F): H 8.649 8.649 8.705 -0.056 RESID 61 (S): N 117.599 117.599 117.081 0.518 RESID 61 (S): C 174.771 174.771 174.748 0.023 RESID 61 (S): CA 57.130 57.130 57.104 0.026 RESID 61 (S): CB 66.030 66.030 65.124 0.906 RESID 61 (S): H 8.066 8.066 8.502 -0.436 RESID 62 (S): N 119.994 119.994 114.681 5.313 RESID 62 (S): CA 61.650 61.650 59.996 1.653 RESID 62 (S): H 8.265 8.265 8.687 -0.422 RESID 63 (R): HA 4.450 4.450 4.263 0.187 RESID 63 (R): C 175.086 175.086 177.495 -2.409 RESID 63 (R): CA 57.670 57.670 57.033 0.636 RESID 63 (R): CB 30.050 30.050 30.473 -0.423 RESID 64 (Y): N 120.957 120.957 124.582 -3.625 RESID 64 (Y): CA 59.680 59.680 58.512 1.168 RESID 64 (Y): CB 38.720 38.720 39.300 -0.580 RESID 64 (Y): H 7.471 7.471 8.203 -0.732 RESID 65 (P): HA 3.670 3.670 4.045 -0.375 RESID 65 (P): C 174.345 174.345 176.158 -1.813 RESID 65 (P): CA 63.460 63.460 62.528 0.932 RESID 65 (P): CB 33.370 33.370 30.523 2.847 RESID 66 (F): N 126.070 126.070 121.658 4.412 RESID 66 (F): HA 4.243 4.243 4.229 0.014 RESID 66 (F): C 175.867 175.867 175.041 0.826 RESID 66 (F): CA 61.080 61.080 61.126 -0.046 RESID 66 (F): CB 38.010 38.010 39.597 -1.587 RESID 66 (F): H 8.630 8.630 8.093 0.537 RESID 67 (D): N 118.021 118.021 118.049 -0.028 RESID 67 (D): HA 3.959 3.959 4.751 -0.792 RESID 67 (D): CA 5.630 5.630 53.032 -47.402 RESID 67 (D): CB 34.840 34.840 42.464 -7.624 RESID 67 (D): H 7.126 7.126 8.429 -1.303 RESID 68 (S): N 120.730 120.730 115.681 5.049 RESID 68 (S): CA 55.750 55.750 54.686 1.064 RESID 68 (S): CB 61.900 61.900 63.104 -1.204 RESID 68 (S): H 8.091 8.091 8.088 0.003 RESID 69 (P): HA 4.356 4.356 4.273 0.083 RESID 69 (P): CA 62.080 62.080 62.374 -0.294 RESID 69 (P): CB 32.710 32.710 32.248 0.462 RESID 70 (Q): N 119.493 119.493 119.769 -0.276 RESID 70 (Q): CA 55.070 55.070 55.128 -0.058 RESID 70 (Q): CB 30.490 30.490 28.694 1.796 RESID 70 (Q): H 8.049 8.049 8.098 -0.049 RESID 71 (V): HA 4.400 4.400 4.233 0.167 RESID 71 (V): CA 59.810 59.810 60.737 -0.927 RESID 71 (V): CB 32.840 32.840 32.419 0.421 RESID 72 (M): N 120.767 120.767 121.342 -0.575 RESID 72 (M): HA 4.731 4.731 4.907 -0.176 RESID 72 (M): C 174.779 174.779 173.858 0.921 RESID 72 (M): CA 54.390 54.390 54.267 0.123 RESID 72 (M): CB 36.140 36.140 36.496 -0.356 RESID 72 (M): H 8.245 8.245 8.128 0.117 RESID 73 (F): N 120.458 120.458 118.848 1.610 RESID 73 (F): HA 5.214 5.214 4.944 0.270 RESID 73 (F): C 175.404 175.404 176.054 -0.650 RESID 73 (F): CA 59.580 59.580 58.916 0.664 RESID 73 (F): CB 40.620 40.620 40.266 0.354 RESID 73 (F): H 9.193 9.193 8.644 0.549 RESID 74 (T): N 113.842 113.842 115.190 -1.348 RESID 74 (T): HA 4.777 4.777 4.660 0.117 RESID 74 (T): C 173.551 173.551 174.104 -0.553 RESID 74 (T): CA 59.580 59.580 60.759 -1.179 RESID 74 (T): CB 71.300 71.300 70.995 0.305 RESID 74 (T): H 8.894 8.894 8.694 0.200 RESID 75 (G): N 109.259 109.259 113.333 -4.074 RESID 75 (G): C 173.980 173.980 173.556 0.424 RESID 75 (G): CA 44.710 44.710 44.752 -0.042 RESID 75 (G): H 8.058 8.058 7.902 0.156 RESID 76 (E): N 116.661 116.661 117.928 -1.267 RESID 76 (E): HA 4.141 4.141 4.185 -0.044 RESID 76 (E): C 176.624 176.624 175.827 0.797 RESID 76 (E): CA 58.040 58.040 57.421 0.619 RESID 76 (E): CB 30.910 30.910 29.753 1.157 RESID 76 (E): H 8.356 8.356 8.504 -0.148 RESID 77 (N): N 118.469 118.469 119.148 -0.679 RESID 77 (N): HA 5.110 5.110 4.851 0.259 RESID 77 (N): C 176.525 176.525 173.579 2.946 RESID 77 (N): CA 52.240 52.240 52.600 -0.360 RESID 77 (N): CB 39.710 39.710 39.079 0.631 RESID 77 (N): H 8.614 8.614 8.169 0.445 RESID 78 (I): N 117.605 117.605 124.924 -7.319 RESID 78 (I): CA 59.390 59.390 56.664 2.726 RESID 78 (I): CB 41.640 41.640 37.126 4.514 RESID 78 (I): H 7.736 7.736 8.223 -0.487 RESID 79 (P): C 176.134 176.134 175.820 0.314 RESID 79 (P): CA 62.830 62.830 62.011 0.819 RESID 79 (P): CB 31.160 31.160 32.467 -1.307 RESID 80 (V): N 123.378 123.378 120.363 3.015 RESID 80 (V): CA 62.830 62.830 62.214 0.616 RESID 80 (V): CB 29.920 29.920 32.351 -2.431 RESID 80 (V): H 8.297 8.297 8.501 -0.204 RESID 82 (P): C 176.169 176.169 176.510 -0.341 RESID 82 (P): CA 64.710 64.710 64.954 -0.244 RESID 82 (P): CB 31.670 31.670 31.857 -0.187 RESID 83 (H): N 121.199 121.199 113.343 7.856 RESID 83 (H): HA 4.841 4.841 4.676 0.165 RESID 83 (H): C 173.457 173.457 173.947 -0.490 RESID 83 (H): CA 54.680 54.680 55.988 -1.308 RESID 83 (H): CB 31.230 31.230 30.517 0.713 RESID 83 (H): H 10.996 10.996 8.862 2.134 RESID 84 (V): N 121.050 121.050 120.622 0.428 RESID 84 (V): HA 4.777 4.777 4.874 -0.097 RESID 84 (V): C 175.155 175.155 174.561 0.594 RESID 84 (V): CA 61.100 61.100 60.770 0.330 RESID 84 (V): CB 34.110 34.110 33.978 0.132 RESID 84 (V): H 8.058 8.058 7.679 0.379 RESID 85 (Y): N 126.195 126.195 125.141 1.054 RESID 85 (Y): HA 4.685 4.685 4.741 -0.056 RESID 85 (Y): C 179.268 179.268 177.301 1.967 RESID 85 (Y): CA 59.390 59.390 57.501 1.889 RESID 85 (Y): CB 41.270 41.270 40.254 1.016 RESID 85 (Y): H 9.136 9.136 9.041 0.095 RESID 86 (S): N 115.546 115.546 117.095 -1.549 RESID 86 (S): HA 3.935 3.935 4.181 -0.246 RESID 86 (S): C 174.309 174.309 174.598 -0.289 RESID 86 (S): CA 61.890 61.890 60.551 1.339 RESID 86 (S): CB 62.230 62.230 63.202 -0.972 RESID 86 (S): H 10.052 10.052 8.775 1.277 RESID 87 (N): N 116.470 116.470 116.260 0.210 RESID 87 (N): C 175.624 175.624 176.216 -0.592 RESID 87 (N): CA 52.340 52.340 52.195 0.145 RESID 87 (N): CB 37.490 37.490 37.404 0.086 RESID 87 (N): H 7.331 7.331 7.863 -0.532 RESID 88 (G): N 108.412 108.412 107.944 0.468 RESID 88 (G): C 174.247 174.247 174.369 -0.122 RESID 88 (G): CA 45.910 45.910 45.287 0.623 RESID 88 (G): H 8.737 8.737 8.329 0.408 RESID 89 (H): N 119.508 119.508 122.337 -2.829 RESID 89 (H): CA 56.300 56.300 57.504 -1.204 RESID 89 (H): CB 31.860 31.860 30.518 1.342 RESID 89 (H): H 7.494 7.494 8.512 -1.018 RESID 90 (I): HA 4.414 4.414 4.717 -0.303 RESID 90 (I): C 174.510 174.510 176.250 -1.740 RESID 90 (I): CA 58.320 58.320 60.102 -1.782 RESID 90 (I): CB 39.280 39.280 39.581 -0.301 RESID 91 (C): N 123.587 123.587 128.670 -5.083 RESID 91 (C): CA 63.580 63.580 58.648 4.932 RESID 91 (C): CB 33.390 33.390 25.807 7.583 RESID 91 (C): H 7.304 7.304 8.838 -1.534 RESID 92 (L): HA 4.670 4.670 4.790 -0.119 RESID 92 (L): C 175.822 175.822 177.956 -2.134 RESID 92 (L): CA 59.460 59.460 53.208 6.252 RESID 92 (L): CB 41.420 41.420 45.011 -3.591 RESID 93 (S): N 111.707 111.707 120.053 -8.346 RESID 93 (S): HA 4.331 4.331 4.315 0.016 RESID 93 (S): C 177.433 177.433 176.334 1.099 RESID 93 (S): CA 62.150 62.150 60.688 1.462 RESID 93 (S): H 9.037 9.037 8.935 0.102 RESID 94 (I): N 118.993 118.993 115.390 3.603 RESID 94 (I): HA 173.538 173.538 3.922 169.616 RESID 94 (I): CA 64.310 64.310 63.315 0.995 RESID 94 (I): CB 37.900 37.900 37.304 0.596 RESID 94 (I): H 7.859 7.859 8.056 -0.197 RESID 95 (L): N 113.763 113.763 118.076 -4.313 RESID 95 (L): HA 4.652 4.652 4.552 0.100 RESID 95 (L): C 178.458 178.458 177.732 0.726 RESID 95 (L): CA 55.330 55.330 55.966 -0.636 RESID 95 (L): CB 42.080 42.080 42.385 -0.305 RESID 95 (L): H 7.351 7.351 7.755 -0.404 RESID 96 (T): N 109.929 109.929 111.826 -1.897 RESID 96 (T): HA 4.338 4.338 4.420 -0.082 RESID 96 (T): C 175.947 175.947 176.130 -0.183 RESID 96 (T): CA 60.960 60.960 63.191 -2.231 RESID 96 (T): CB 69.280 69.280 68.856 0.424 RESID 96 (T): H 7.794 7.794 7.871 -0.077 RESID 97 (E): N 123.314 123.314 121.743 1.571 RESID 97 (E): HA 4.317 4.317 4.057 0.260 RESID 97 (E): C 176.907 176.907 177.141 -0.234 RESID 97 (E): CA 58.680 58.680 59.177 -0.497 RESID 97 (E): CB 30.790 30.790 29.536 1.254 RESID 97 (E): H 8.913 8.913 8.591 0.322 RESID 98 (D): N 116.420 116.420 116.923 -0.503 RESID 98 (D): CA 54.190 54.190 53.915 0.275 RESID 98 (D): CB 41.500 41.500 41.176 0.324 RESID 98 (D): H 8.124 8.124 8.098 0.026 RESID 99 (W): HA 4.420 4.420 4.507 -0.087 RESID 99 (W): C 176.495 176.495 175.013 1.482 RESID 99 (W): CA 59.430 59.430 59.443 -0.013 RESID 99 (W): CB 29.580 29.580 30.485 -0.905 RESID 100 (S): N 120.993 120.993 119.008 1.985 RESID 100 (S): CA 55.370 55.370 54.784 0.586 RESID 100 (S): CB 64.860 64.860 64.568 0.292 RESID 100 (S): H 5.703 5.703 6.917 -1.214 RESID 101 (P): HA 4.193 4.193 4.000 0.193 RESID 101 (P): C 175.227 175.227 176.474 -1.247 RESID 101 (P): CA 63.700 63.700 64.619 -0.919 RESID 101 (P): CB 31.420 31.420 31.454 -0.034 RESID 102 (A): N 118.668 118.668 117.302 1.366 RESID 102 (A): HA 4.094 4.094 4.112 -0.018 RESID 102 (A): C 178.797 178.797 177.642 1.155 RESID 102 (A): CA 52.830 52.830 52.581 0.249 RESID 102 (A): CB 19.010 19.010 18.630 0.380 RESID 102 (A): H 7.290 7.290 7.572 -0.282 RESID 103 (L): N 119.365 119.365 119.502 -0.137 RESID 103 (L): CA 54.210 54.210 54.285 -0.075 RESID 103 (L): CB 41.710 41.710 42.302 -0.592 RESID 103 (L): H 7.263 7.263 7.114 0.149 RESID 104 (S): HA 4.381 4.381 4.631 -0.250 RESID 104 (S): C 175.278 175.278 175.575 -0.297 RESID 104 (S): CA 56.500 56.500 56.959 -0.459 RESID 104 (S): CB 66.770 66.770 65.802 0.968 RESID 105 (V): N 123.025 123.025 122.146 0.879 RESID 105 (V): HA 3.612 3.612 3.667 -0.055 RESID 105 (V): C 179.053 179.053 177.518 1.535 RESID 105 (V): CA 68.070 68.070 66.784 1.286 RESID 105 (V): CB 31.620 31.620 31.527 0.093 RESID 105 (V): H 9.841 9.841 9.286 0.555 RESID 106 (Q): N 121.218 121.218 120.069 1.149 RESID 106 (Q): HA 3.855 3.855 3.867 -0.012 RESID 106 (Q): C 177.698 177.698 178.216 -0.518 RESID 106 (Q): CA 61.130 61.130 59.703 1.427 RESID 106 (Q): CB 28.230 28.230 28.491 -0.262 RESID 106 (Q): H 9.109 9.109 8.149 0.960 RESID 107 (S): N 115.531 115.531 116.477 -0.946 RESID 107 (S): C 177.828 177.828 176.658 1.170 RESID 107 (S): CA 62.500 62.500 62.740 -0.240 RESID 107 (S): CB 62.670 62.670 62.908 -0.238 RESID 107 (S): H 8.209 8.209 8.138 0.071 RESID 108 (V): N 123.756 123.756 121.936 1.820 RESID 108 (V): HA 3.661 3.661 3.714 -0.053 RESID 108 (V): C 178.087 178.087 177.867 0.220 RESID 108 (V): CA 66.970 66.970 66.748 0.222 RESID 108 (V): CB 31.710 31.710 31.863 -0.153 RESID 108 (V): H 8.256 8.256 7.820 0.436 RESID 109 (C): N 118.175 118.175 118.332 -0.157 RESID 109 (C): HA 3.935 3.935 4.179 -0.244 RESID 109 (C): C 176.918 176.918 176.935 -0.017 RESID 109 (C): CA 65.890 65.890 64.507 1.383 RESID 109 (C): CB 27.800 27.800 26.841 0.959 RESID 109 (C): H 8.781 8.781 8.586 0.195 RESID 110 (L): N 118.491 118.491 120.995 -2.504 RESID 110 (L): HA 4.110 4.110 3.949 0.161 RESID 110 (L): C 180.150 180.150 179.109 1.041 RESID 110 (L): CA 58.480 58.480 58.161 0.319 RESID 110 (L): CB 41.010 41.010 41.440 -0.430 RESID 110 (L): H 8.543 8.543 8.724 -0.181 RESID 111 (S): N 117.917 117.917 115.764 2.153 RESID 111 (S): C 177.009 177.009 177.082 -0.073 RESID 111 (S): CA 63.050 63.050 62.243 0.807 RESID 111 (S): CB 62.980 62.980 62.967 0.013 RESID 111 (S): H 8.181 8.181 7.974 0.207 RESID 112 (I): N 124.764 124.764 123.376 1.388 RESID 112 (I): HA 3.673 3.673 3.571 0.102 RESID 112 (I): C 177.441 177.441 177.474 -0.033 RESID 112 (I): CA 65.430 65.430 65.623 -0.193 RESID 112 (I): CB 37.950 37.950 37.749 0.201 RESID 112 (I): H 8.249 8.249 7.985 0.264 RESID 113 (I): N 121.123 121.123 120.260 0.863 RESID 113 (I): HA 3.596 3.596 3.479 0.117 RESID 113 (I): C 179.525 179.525 178.165 1.360 RESID 113 (I): CA 66.260 66.260 65.644 0.616 RESID 113 (I): CB 38.780 38.780 37.645 1.135 RESID 113 (I): H 8.415 8.415 8.421 -0.006 RESID 114 (S): N 115.247 115.247 116.560 -1.313 RESID 114 (S): HA 4.300 4.300 4.218 0.082 RESID 114 (S): C 176.915 176.915 176.749 0.166 RESID 114 (S): CA 61.510 61.510 61.242 0.268 RESID 114 (S): CB 62.990 62.990 63.078 -0.088 RESID 114 (S): H 8.241 8.241 8.186 0.055 RESID 115 (M): N 122.921 122.921 123.695 -0.774 RESID 115 (M): C 179.552 179.552 178.378 1.174 RESID 115 (M): CA 59.030 59.030 58.997 0.033 RESID 115 (M): CB 33.040 33.040 32.382 0.658 RESID 115 (M): H 8.216 8.216 7.928 0.288 RESID 116 (L): N 120.553 120.553 118.266 2.287 RESID 116 (L): HA 4.077 4.077 3.773 0.304 RESID 116 (L): C 179.264 179.264 179.242 0.022 RESID 116 (L): CA 58.770 58.770 57.106 1.664 RESID 116 (L): CB 40.630 40.630 41.612 -0.982 RESID 116 (L): H 7.981 7.981 8.120 -0.139 RESID 117 (S): N 114.100 114.100 111.795 2.305 RESID 117 (S): HA 4.342 4.342 4.401 -0.059 RESID 117 (S): C 175.042 175.042 175.597 -0.555 RESID 117 (S): CA 61.700 61.700 60.263 1.437 RESID 117 (S): CB 63.120 63.120 63.747 -0.627 RESID 117 (S): H 8.467 8.467 8.100 0.367 RESID 118 (S): N 113.628 113.628 118.210 -4.582 RESID 118 (S): HA 4.485 4.485 4.601 -0.116 RESID 118 (S): C 174.142 174.142 173.782 0.360 RESID 118 (S): CA 59.000 59.000 56.379 2.622 RESID 118 (S): CB 64.040 64.040 62.187 1.853 RESID 118 (S): H 8.037 8.037 7.972 0.065 RESID 119 (C): N 122.293 122.293 123.818 -1.525 RESID 119 (C): CA 59.190 59.190 60.113 -0.923 RESID 119 (C): CB 28.270 28.270 28.007 0.263 RESID 119 (C): H 7.250 7.250 8.001 -0.751 RESID 120 (K): HA 4.540 4.540 4.522 0.018 RESID 120 (K): C 176.345 176.345 175.138 1.207 RESID 120 (K): CA 65.050 65.050 55.824 9.226 RESID 120 (K): CB 33.550 33.550 34.446 -0.896 RESID 121 (E): N 120.936 120.936 124.681 -3.745 RESID 121 (E): HA 4.229 4.229 4.274 -0.045 RESID 121 (E): C 174.053 174.053 175.206 -1.153 RESID 121 (E): CA 56.190 56.190 56.033 0.157 RESID 121 (E): CB 32.690 32.690 30.581 2.109 RESID 121 (E): H 7.700 7.700 8.605 -0.905 RESID 122 (K): N 127.472 127.472 120.677 6.795 RESID 122 (K): HA 3.862 3.862 4.524 -0.662 RESID 122 (K): C 174.440 174.440 175.354 -0.914 RESID 122 (K): CA 58.280 58.280 55.880 2.400 RESID 122 (K): CB 32.410 32.410 33.321 -0.911 RESID 122 (K): H 8.890 8.890 8.246 0.644 RESID 123 (R): N 123.268 123.268 122.894 0.374 RESID 123 (R): HA 4.270 4.270 4.515 -0.245 RESID 123 (R): C 172.653 172.653 175.150 -2.497 RESID 123 (R): CA 54.580 54.580 54.653 -0.073 RESID 123 (R): CB 32.230 32.230 31.206 1.024 RESID 123 (R): H 6.841 6.841 8.580 -1.739 RESID 124 (R): N 116.787 116.787 122.990 -6.203 RESID 124 (R): CA 54.710 54.710 55.195 -0.485 RESID 124 (R): CB 29.080 29.080 30.390 -1.310 RESID 124 (R): H 8.044 8.044 8.394 -0.350 RESID 126 (P): CA 64.800 64.800 64.504 0.296 RESID 126 (P): CB 31.780 31.780 31.958 -0.178 RESID 127 (D): N 115.165 115.165 118.295 -3.130 RESID 127 (D): HA 5.124 5.124 4.693 0.431 RESID 127 (D): C 172.871 172.871 176.012 -3.141 RESID 127 (D): CA 52.670 52.670 53.309 -0.639 RESID 127 (D): CB 39.140 39.140 40.657 -1.517 RESID 127 (D): H 8.711 8.711 8.020 0.692 RESID 128 (N): N 127.858 127.858 124.383 3.475 RESID 128 (N): CA 56.480 56.480 55.031 1.449 RESID 128 (N): CB 38.560 38.560 38.438 0.123 RESID 128 (N): H 8.502 8.502 8.932 -0.430 RESID 129 (S): C 176.346 176.346 176.140 0.206 RESID 129 (S): CA 62.330 62.330 61.150 1.180 RESID 130 (F): N 121.897 121.897 124.968 -3.071 RESID 130 (F): HA 4.120 4.120 4.195 -0.075 RESID 130 (F): C 177.740 177.740 177.021 0.719 RESID 130 (F): CA 60.960 60.960 61.860 -0.900 RESID 130 (F): CB 39.760 39.760 39.039 0.721 RESID 130 (F): H 8.022 8.022 8.462 -0.440 RESID 131 (Y): N 122.173 122.173 121.045 1.128 RESID 131 (Y): HA 3.746 3.746 4.044 -0.298 RESID 131 (Y): C 178.140 178.140 177.310 0.830 RESID 131 (Y): CA 62.290 62.290 61.474 0.816 RESID 131 (Y): CB 39.540 39.540 38.381 1.159 RESID 131 (Y): H 8.871 8.871 7.941 0.930 RESID 132 (V): N 116.993 116.993 117.324 -0.331 RESID 132 (V): C 178.082 178.082 178.546 -0.464 RESID 132 (V): CA 66.330 66.330 65.990 0.340 RESID 132 (V): CB 31.450 31.450 31.486 -0.036 RESID 132 (V): H 8.551 8.551 7.876 0.675 RESID 133 (R): N 118.860 118.860 119.565 -0.705 RESID 133 (R): CA 58.980 58.980 58.907 0.072 RESID 133 (R): CB 30.250 30.250 30.370 -0.120 RESID 133 (R): H 7.545 7.545 8.225 -0.680 RESID 134 (T): CA 62.280 62.280 60.321 1.960 RESID 134 (T): CB 69.790 69.790 68.153 1.637 RESID 135 (C): N 125.959 125.959 122.871 3.088 RESID 135 (C): CA 59.760 59.760 60.019 -0.259 RESID 135 (C): CB 39.010 39.010 28.395 10.615 RESID 135 (C): H 7.881 7.881 7.298 0.583 RESID 136 (N): HA 4.010 4.010 4.700 -0.690 RESID 136 (N): C 177.768 177.768 175.331 2.437 RESID 136 (N): CA 54.160 54.160 53.014 1.146 RESID 136 (N): CB 38.470 38.470 38.228 0.242 RESID 137 (K): N 119.224 119.224 123.592 -4.368 RESID 137 (K): HA 4.196 4.196 4.364 -0.168 RESID 137 (K): C 176.185 176.185 176.435 -0.250 RESID 137 (K): CA 56.980 56.980 55.990 0.990 RESID 137 (K): CB 32.870 32.870 32.352 0.518 RESID 137 (K): H 7.678 7.678 8.432 -0.754 RESID 138 (N): N 117.174 117.174 120.224 -3.050 RESID 138 (N): CA 51.530 51.530 51.581 -0.051 RESID 138 (N): CB 38.940 38.940 38.509 0.431 RESID 138 (N): H 7.969 7.969 8.323 -0.354 RESID 139 (P): HA 4.398 4.398 4.617 -0.219 RESID 139 (P): C 177.335 177.335 175.516 1.819 RESID 139 (P): CA 63.850 63.850 62.949 0.901 RESID 139 (P): CB 32.110 32.110 33.098 -0.988 RESID 140 (K): N 118.218 118.218 122.374 -4.156 RESID 140 (K): HA 32.650 32.650 4.323 28.327 RESID 140 (K): C 176.564 176.564 175.598 0.966 RESID 140 (K): CA 56.990 56.990 55.183 1.807 RESID 140 (K): H 8.108 8.108 8.262 -0.154 RESID 141 (K): N 119.276 119.276 123.925 -4.649 RESID 141 (K): C 177.924 177.924 175.814 2.110 RESID 141 (K): CA 56.100 56.100 55.435 0.665 RESID 141 (K): CB 29.780 29.780 33.155 -3.375 RESID 141 (K): H 8.135 8.135 8.156 -0.021 RESID 142 (T): N 115.380 115.380 113.268 2.112 RESID 142 (T): CA 61.850 61.850 59.571 2.279 RESID 142 (T): CB 69.660 69.660 70.788 -1.128 RESID 142 (T): H 8.030 8.030 6.506 1.524 RESID 143 (K): C 178.955 178.955 176.283 2.672 RESID 144 (W): N 120.470 120.470 116.972 3.498 RESID 144 (W): C 176.557 176.557 176.524 0.033 RESID 144 (W): CA 57.870 57.870 55.479 2.391 RESID 144 (W): CB 33.000 33.000 30.168 2.832 RESID 144 (W): H 8.094 8.094 7.377 0.717 RESID 145 (W): N 120.330 120.330 122.337 -2.007 RESID 145 (W): CA 57.120 57.120 55.957 1.163 RESID 145 (W): CB 32.850 32.850 26.539 6.311 RESID 145 (W): H 8.488 8.488 7.913 0.575 RESID 146 (Y): C 174.706 174.706 175.472 -0.766 RESID 146 (Y): CA 57.430 57.430 57.509 -0.079 RESID 146 (Y): CB 38.740 38.740 36.527 2.213 RESID 147 (H): N 121.604 121.604 121.370 0.234 RESID 147 (H): HA 4.186 4.186 4.642 -0.456 RESID 147 (H): C 176.874 176.874 175.733 1.141 RESID 147 (H): CA 56.240 56.240 56.036 0.204 RESID 147 (H): CB 31.200 31.200 31.140 0.060 RESID 147 (H): H 7.886 7.886 7.672 0.214 RESID 148 (D): N 122.629 122.629 122.345 0.284 RESID 148 (D): HA 4.544 4.544 4.649 -0.105 RESID 148 (D): C 175.661 175.661 176.584 -0.923 RESID 148 (D): CA 54.180 54.180 53.384 0.796 RESID 148 (D): CB 41.680 41.680 40.283 1.397 RESID 148 (D): H 8.109 8.109 8.809 -0.700 RESID 149 (D): N 121.321 121.321 126.339 -5.018 RESID 149 (D): HA 4.654 4.654 4.680 -0.026 RESID 149 (D): C 176.551 176.551 177.318 -0.767 RESID 149 (D): CA 54.610 54.610 55.414 -0.804 RESID 149 (D): CB 41.360 41.360 41.047 0.312 RESID 149 (D): H 8.395 8.395 8.302 0.093 RESID 150 (T): N 113.450 113.450 111.861 1.589 RESID 150 (T): HA 4.296 4.296 4.397 -0.101 RESID 150 (T): C 173.994 173.994 175.236 -1.242 RESID 150 (T): CA 62.310 62.310 62.206 0.104 RESID 150 (T): CB 69.870 69.870 69.581 0.289 RESID 150 (T): H 8.259 8.259 8.548 -0.289 N HA C CA CB H RESID 7 (R): -0.338 0.112 -0.645 -0.593 -1.675 0.078 RESID 8 (L): -0.452 -0.081 -0.415 0.634 0.351 0.554 RESID 9 (Q): -1.742 0.050 0.028 -0.168 -0.000 -0.335 RESID 10 (K): -0.184 0.108 1.266 -0.138 0.214 -0.616 RESID 11 (E): -0.426 0.062 -0.228 1.485 0.949 0.551 RESID 12 (L): 3.329 ----- -0.688 0.440 -0.655 0.332 RESID 13 (L): -0.542 -0.168 -0.061 0.209 0.454 -0.558 RESID 14 (A): -1.689 0.158 -3.501 0.042 -0.202 -0.332 RESID 15 (L): 1.210 ----- ----- 0.206 0.650 -0.442 RESID 16 (Q): -2.551 -0.002 -0.433 0.130 1.218 -0.267 RESID 17 (N): -1.624 0.043 -0.074 -0.212 0.650 0.245 RESID 18 (D): 1.089 ----- ----- 1.279 -0.529 0.241 RESID 21 (P): ----- 0.029 0.202 -0.193 0.320 ----- RESID 22 (G): -1.004 ----- 1.278 0.730 ----- -0.142 RESID 23 (M): 0.410 0.233 1.205 0.172 -0.912 0.197 RESID 24 (T): -9.328 -0.026 -0.004 -0.958 2.313 -0.184 RESID 25 (L): -1.319 -0.213 -0.056 1.941 -0.773 0.576 RESID 26 (N): 6.528 ----- 1.114 1.805 -1.016 0.728 RESID 27 (E): -16.163 ----- ----- -0.299 ----- -0.551 RESID 30 (V): ----- ----- -0.007 -4.640 -3.863 ----- RESID 31 (Q): 5.416 ----- ----- 0.311 0.756 -0.847 RESID 34 (I): ----- 0.433 2.688 -5.346 2.858 ----- RESID 35 (T): -14.407 ----- ----- -3.320 0.781 -1.007 RESID 36 (Q): ----- 0.038 -0.985 0.503 -1.664 ----- RESID 37 (W): 1.287 0.381 -0.521 -1.101 0.834 -0.269 RESID 38 (I): -0.741 -0.092 ----- 0.480 0.222 -0.068 RESID 39 (V): 1.029 -0.002 0.117 0.488 1.426 0.377 RESID 40 (D): -0.470 -0.430 -0.346 2.209 0.096 0.461 RESID 41 (M): -2.344 0.141 -1.648 0.156 -0.013 -0.227 RESID 42 (E): 2.274 0.024 0.127 -0.184 -0.270 0.104 RESID 43 (G): -2.638 ----- -0.166 -0.130 ----- 0.176 RESID 44 (A): -0.047 ----- ----- 0.640 -0.374 0.450 RESID 45 (P): ----- 0.031 0.079 -0.253 0.284 ----- RESID 46 (G): -1.912 ----- -0.430 0.669 ----- 0.127 RESID 47 (T): -4.261 0.178 0.052 0.462 2.088 -0.063 RESID 48 (L): -1.590 -0.048 -1.349 -0.578 -0.099 0.148 RESID 49 (Y): -1.582 0.013 -0.786 -0.583 -0.680 -0.576 RESID 50 (E): 0.259 -0.571 -0.669 -0.096 0.793 -0.663 RESID 51 (G): -0.571 ----- -0.013 0.668 ----- 0.017 RESID 52 (E): -1.746 -0.246 ----- 0.454 1.922 -0.129 RESID 53 (K): -6.346 -0.281 -0.343 -0.329 0.718 -0.259 RESID 54 (F): -1.583 0.657 0.720 -2.571 1.276 0.109 RESID 55 (Q): -0.615 -0.151 -0.517 1.474 2.433 0.864 RESID 56 (L): -1.530 -0.251 -0.559 -0.637 0.452 0.496 RESID 57 (L): 1.650 -0.075 0.043 0.240 0.621 -0.099 RESID 58 (F): -3.174 -0.301 0.026 0.207 2.644 -0.186 RESID 59 (K): -4.490 0.243 0.466 -0.224 1.266 0.291 RESID 60 (F): -2.547 -0.160 -0.381 -0.108 0.478 -0.056 RESID 61 (S): 0.518 ----- 0.023 0.026 0.906 -0.436 RESID 62 (S): 5.313 ----- ----- 1.653 ----- -0.422 RESID 63 (R): ----- 0.187 -2.409 0.636 -0.423 ----- RESID 64 (Y): -3.625 ----- ----- 1.168 -0.580 -0.732 RESID 65 (P): ----- -0.375 -1.813 0.932 2.847 ----- RESID 66 (F): 4.412 0.014 0.826 -0.046 -1.587 0.537 RESID 67 (D): -0.028 -0.792 ----- -47.402 -7.624 -1.303 RESID 68 (S): 5.049 ----- ----- 1.064 -1.204 0.003 RESID 69 (P): ----- 0.083 ----- -0.294 0.462 ----- RESID 70 (Q): -0.276 ----- ----- -0.058 1.796 -0.049 RESID 71 (V): ----- 0.167 ----- -0.927 0.421 ----- RESID 72 (M): -0.575 -0.176 0.921 0.123 -0.356 0.117 RESID 73 (F): 1.610 0.270 -0.650 0.664 0.354 0.549 RESID 74 (T): -1.348 0.117 -0.553 -1.179 0.305 0.200 RESID 75 (G): -4.074 ----- 0.424 -0.042 ----- 0.156 RESID 76 (E): -1.267 -0.044 0.797 0.619 1.157 -0.148 RESID 77 (N): -0.679 0.259 2.946 -0.360 0.631 0.445 RESID 78 (I): -7.319 ----- ----- 2.726 4.514 -0.487 RESID 79 (P): ----- ----- 0.314 0.819 -1.307 ----- RESID 80 (V): 3.015 ----- ----- 0.616 -2.431 -0.204 RESID 82 (P): ----- ----- -0.341 -0.244 -0.187 ----- RESID 83 (H): 7.856 0.165 -0.490 -1.308 0.713 2.134 RESID 84 (V): 0.428 -0.097 0.594 0.330 0.132 0.379 RESID 85 (Y): 1.054 -0.056 1.967 1.889 1.016 0.095 RESID 86 (S): -1.549 -0.246 -0.289 1.339 -0.972 1.277 RESID 87 (N): 0.210 ----- -0.592 0.145 0.086 -0.532 RESID 88 (G): 0.468 ----- -0.122 0.623 ----- 0.408 RESID 89 (H): -2.829 ----- ----- -1.204 1.342 -1.018 RESID 90 (I): ----- -0.303 -1.740 -1.782 -0.301 ----- RESID 91 (C): -5.083 ----- ----- 4.932 7.583 -1.534 RESID 92 (L): ----- -0.119 -2.134 6.252 -3.591 ----- RESID 93 (S): -8.346 0.016 1.099 1.462 ----- 0.102 RESID 94 (I): 3.603 169.616 ----- 0.995 0.596 -0.197 RESID 95 (L): -4.313 0.100 0.726 -0.636 -0.305 -0.404 RESID 96 (T): -1.897 -0.082 -0.183 -2.231 0.424 -0.077 RESID 97 (E): 1.571 0.260 -0.234 -0.497 1.254 0.322 RESID 98 (D): -0.503 ----- ----- 0.275 0.324 0.026 RESID 99 (W): ----- -0.087 1.482 -0.013 -0.905 ----- RESID 100 (S): 1.985 ----- ----- 0.586 0.292 -1.214 RESID 101 (P): ----- 0.193 -1.247 -0.919 -0.034 ----- RESID 102 (A): 1.366 -0.018 1.155 0.249 0.380 -0.282 RESID 103 (L): -0.137 ----- ----- -0.075 -0.592 0.149 RESID 104 (S): ----- -0.250 -0.297 -0.459 0.968 ----- RESID 105 (V): 0.879 -0.055 1.535 1.286 0.093 0.555 RESID 106 (Q): 1.149 -0.012 -0.518 1.427 -0.262 0.960 RESID 107 (S): -0.946 ----- 1.170 -0.240 -0.238 0.071 RESID 108 (V): 1.820 -0.053 0.220 0.222 -0.153 0.436 RESID 109 (C): -0.157 -0.244 -0.017 1.383 0.959 0.195 RESID 110 (L): -2.504 0.161 1.041 0.319 -0.430 -0.181 RESID 111 (S): 2.153 ----- -0.073 0.807 0.013 0.207 RESID 112 (I): 1.388 0.102 -0.033 -0.193 0.201 0.264 RESID 113 (I): 0.863 0.117 1.360 0.616 1.135 -0.006 RESID 114 (S): -1.313 0.082 0.166 0.268 -0.088 0.055 RESID 115 (M): -0.774 ----- 1.174 0.033 0.658 0.288 RESID 116 (L): 2.287 0.304 0.022 1.664 -0.982 -0.139 RESID 117 (S): 2.305 -0.059 -0.555 1.437 -0.627 0.367 RESID 118 (S): -4.582 -0.116 0.360 2.622 1.853 0.065 RESID 119 (C): -1.525 ----- ----- -0.923 0.263 -0.751 RESID 120 (K): ----- 0.018 1.207 9.226 -0.896 ----- RESID 121 (E): -3.745 -0.045 -1.153 0.157 2.109 -0.905 RESID 122 (K): 6.795 -0.662 -0.914 2.400 -0.911 0.644 RESID 123 (R): 0.374 -0.245 -2.497 -0.073 1.024 -1.739 RESID 124 (R): -6.203 ----- ----- -0.485 -1.310 -0.350 RESID 126 (P): ----- ----- ----- 0.296 -0.178 ----- RESID 127 (D): -3.130 0.431 -3.141 -0.639 -1.517 0.692 RESID 128 (N): 3.475 ----- ----- 1.449 0.123 -0.430 RESID 129 (S): ----- ----- 0.206 1.180 ----- ----- RESID 130 (F): -3.071 -0.075 0.719 -0.900 0.721 -0.440 RESID 131 (Y): 1.128 -0.298 0.830 0.816 1.159 0.930 RESID 132 (V): -0.331 ----- -0.464 0.340 -0.036 0.675 RESID 133 (R): -0.705 ----- ----- 0.072 -0.120 -0.680 RESID 134 (T): ----- ----- ----- 1.960 1.637 ----- RESID 135 (C): 3.088 ----- ----- -0.259 10.615 0.583 RESID 136 (N): ----- -0.690 2.437 1.146 0.242 ----- RESID 137 (K): -4.368 -0.168 -0.250 0.990 0.518 -0.754 RESID 138 (N): -3.050 ----- ----- -0.051 0.431 -0.354 RESID 139 (P): ----- -0.219 1.819 0.901 -0.988 ----- RESID 140 (K): -4.156 28.327 0.966 1.807 ----- -0.154 RESID 141 (K): -4.649 ----- 2.110 0.665 -3.375 -0.021 RESID 142 (T): 2.112 ----- ----- 2.279 -1.128 1.524 RESID 143 (K): ----- ----- 2.672 ----- ----- ----- RESID 144 (W): 3.498 ----- 0.033 2.391 2.832 0.717 RESID 145 (W): -2.007 ----- ----- 1.163 6.311 0.575 RESID 146 (Y): ----- ----- -0.766 -0.079 2.213 ----- RESID 147 (H): 0.234 -0.456 1.141 0.204 0.060 0.214 RESID 148 (D): 0.284 -0.105 -0.923 0.796 1.397 -0.700 RESID 149 (D): -5.018 -0.026 -0.767 -0.804 0.312 0.093 RESID 150 (T): 1.589 -0.101 -1.242 0.104 0.289 -0.289 DATA CS_STAT_INFO N RMS: 3.654 ppm Count: 112 Average Difference: 0.783 +/- 3.586 ppm DATA CS_STAT_INFO HA RMS: 17.739 ppm Count: 94 Average Difference: -2.077 +/- 17.711 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 104 Average Difference: -0.001 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 4.361 ppm Count: 136 Average Difference: -0.019 +/- 4.377 ppm DATA CS_STAT_INFO CB RMS: 1.922 ppm Count: 125 Average Difference: -0.373 +/- 1.894 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 112 Average Difference: 0.006 +/- 0.584 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.259 0.035 RESID 6 (K): C 176.970 176.970 178.990 -2.020 RESID 6 (K): CA 58.370 58.370 59.590 -1.220 RESID 6 (K): CB 32.480 32.480 32.260 0.220 RESID 7 (R): N 119.704 119.704 120.310 -0.606 RESID 7 (R): HA 4.198 4.198 4.026 0.172 RESID 7 (R): C 178.270 178.270 178.593 -0.323 RESID 7 (R): CA 59.030 59.030 59.399 -0.369 RESID 7 (R): CB 28.560 28.560 30.118 -1.558 RESID 7 (R): H 8.599 8.599 8.005 0.594 RESID 8 (L): N 119.704 119.704 118.937 0.767 RESID 8 (L): HA 4.090 4.090 3.910 0.180 RESID 8 (L): C 178.980 178.980 179.161 -0.181 RESID 8 (L): CA 58.290 58.290 57.851 0.439 RESID 8 (L): CB 42.060 42.060 41.753 0.307 RESID 8 (L): H 8.599 8.599 7.945 0.654 RESID 9 (Q): N 117.512 117.512 119.055 -1.543 RESID 9 (Q): HA 4.037 4.037 4.095 -0.058 RESID 9 (Q): C 178.610 178.610 178.588 0.022 RESID 9 (Q): CA 59.310 59.310 59.519 -0.209 RESID 9 (Q): CB 28.480 28.480 28.525 -0.045 RESID 9 (Q): H 8.066 8.066 8.560 -0.494 RESID 10 (K): N 119.556 119.556 120.019 -0.463 RESID 10 (K): HA 4.080 4.080 3.981 0.099 RESID 10 (K): C 180.040 180.040 179.086 0.954 RESID 10 (K): CA 59.680 59.680 59.721 -0.041 RESID 10 (K): CB 32.460 32.460 32.246 0.214 RESID 10 (K): H 7.678 7.678 8.105 -0.427 RESID 11 (E): N 120.347 120.347 120.177 0.170 RESID 11 (E): HA 4.176 4.176 3.939 0.237 RESID 11 (E): C 178.770 178.770 178.919 -0.149 RESID 11 (E): CA 61.040 61.040 59.216 1.824 RESID 11 (E): CB 30.660 30.660 29.425 1.235 RESID 11 (E): H 8.533 8.533 8.138 0.395 RESID 12 (L): N 123.285 123.285 121.784 1.501 RESID 12 (L): C 178.570 178.570 178.031 0.539 RESID 12 (L): CA 58.120 58.120 57.876 0.244 RESID 12 (L): CB 41.080 41.080 41.807 -0.727 RESID 12 (L): H 8.685 8.685 8.065 0.620 RESID 13 (L): N 118.881 118.881 118.752 0.129 RESID 13 (L): HA 3.997 3.997 4.138 -0.141 RESID 13 (L): C 179.260 179.260 179.115 0.145 RESID 13 (L): CA 57.900 57.900 57.872 0.028 RESID 13 (L): CB 41.890 41.890 41.314 0.576 RESID 13 (L): H 7.588 7.588 8.183 -0.595 RESID 14 (A): N 120.667 120.667 121.962 -1.295 RESID 14 (A): HA 4.190 4.190 3.983 0.207 RESID 14 (A): C 176.270 176.270 179.451 -3.181 RESID 14 (A): CA 55.190 55.190 55.003 0.187 RESID 14 (A): CB 18.030 18.030 18.102 -0.071 RESID 14 (A): H 7.617 7.617 8.144 -0.527 RESID 15 (L): N 119.965 119.965 120.810 -0.845 RESID 15 (L): CA 57.450 57.450 57.533 -0.083 RESID 15 (L): CB 42.260 42.260 41.867 0.393 RESID 15 (L): H 7.726 7.726 7.930 -0.204 RESID 16 (Q): N 115.381 115.381 116.991 -1.610 RESID 16 (Q): HA 3.978 3.978 3.971 0.007 RESID 16 (Q): C 177.950 177.950 178.178 -0.228 RESID 16 (Q): CA 58.460 58.460 58.336 0.124 RESID 16 (Q): CB 29.790 29.790 28.878 0.912 RESID 16 (Q): H 8.028 8.028 8.252 -0.224 RESID 17 (N): N 114.975 114.975 116.476 -1.501 RESID 17 (N): HA 4.630 4.630 4.601 0.029 RESID 17 (N): C 175.303 175.303 175.406 -0.103 RESID 17 (N): CA 54.880 54.880 55.061 -0.181 RESID 17 (N): CB 39.850 39.850 39.279 0.571 RESID 17 (N): H 8.136 8.136 7.813 0.323 RESID 18 (D): N 119.698 119.698 118.026 1.672 RESID 18 (D): CA 52.460 52.460 51.444 1.016 RESID 18 (D): CB 41.510 41.510 42.448 -0.938 RESID 18 (D): H 8.218 8.218 8.209 0.009 RESID 21 (P): HA 4.315 4.315 4.244 0.071 RESID 21 (P): C 177.867 177.867 177.491 0.376 RESID 21 (P): CA 63.820 63.820 64.188 -0.368 RESID 21 (P): CB 31.570 31.570 31.529 0.041 RESID 22 (G): N 111.293 111.293 112.978 -1.685 RESID 22 (G): C 174.342 174.342 173.532 0.810 RESID 22 (G): CA 45.990 45.990 45.194 0.796 RESID 22 (G): H 8.506 8.506 8.520 -0.014 RESID 23 (M): N 118.966 118.966 119.818 -0.852 RESID 23 (M): HA 5.699 5.699 5.598 0.101 RESID 23 (M): C 175.386 175.386 174.526 0.860 RESID 23 (M): CA 55.270 55.270 53.444 1.826 RESID 23 (M): CB 35.890 35.890 35.979 -0.089 RESID 23 (M): H 8.017 8.017 7.762 0.255 RESID 24 (T): N 112.647 112.647 118.870 -6.223 RESID 24 (T): HA 4.596 4.596 4.694 -0.098 RESID 24 (T): C 173.407 173.407 172.340 1.067 RESID 24 (T): CA 60.850 60.850 60.456 0.394 RESID 24 (T): CB 72.360 72.360 71.397 0.963 RESID 24 (T): H 8.565 8.565 8.995 -0.430 RESID 25 (L): N 126.920 126.920 122.797 4.123 RESID 25 (L): HA 4.296 4.296 5.390 -1.094 RESID 25 (L): C 175.624 175.624 174.704 0.920 RESID 25 (L): CA 56.170 56.170 53.963 2.207 RESID 25 (L): CB 42.710 42.710 45.499 -2.789 RESID 25 (L): H 9.189 9.189 8.423 0.766 RESID 26 (N): N 127.108 127.108 123.384 3.724 RESID 26 (N): C 173.783 173.783 173.012 0.771 RESID 26 (N): CA 54.100 54.100 52.527 1.573 RESID 26 (N): CB 40.370 40.370 41.239 -0.869 RESID 26 (N): H 9.000 9.000 8.958 0.042 RESID 27 (E): N 108.990 108.990 118.382 -9.392 RESID 27 (E): CA 56.610 56.610 54.952 1.658 RESID 27 (E): H 7.631 7.631 8.451 -0.820 RESID 30 (V): C 177.011 177.011 175.383 1.628 RESID 30 (V): CA 55.230 55.230 62.109 -6.879 RESID 30 (V): CB 30.860 30.860 32.086 -1.226 RESID 31 (Q): N 125.960 125.960 120.766 5.194 RESID 31 (Q): CA 58.430 58.430 55.114 3.316 RESID 31 (Q): CB 29.130 29.130 30.229 -1.099 RESID 31 (Q): H 7.880 7.880 7.548 0.332 RESID 34 (I): HA 4.660 4.660 3.634 1.026 RESID 34 (I): C 178.642 178.642 175.704 2.938 RESID 34 (I): CA 54.970 54.970 62.027 -7.057 RESID 34 (I): CB 42.000 42.000 37.129 4.871 RESID 35 (T): N 110.980 110.980 110.425 0.555 RESID 35 (T): CA 61.070 61.070 63.596 -2.526 RESID 35 (T): CB 69.090 69.090 69.110 -0.020 RESID 35 (T): H 7.825 7.825 7.471 0.354 RESID 36 (Q): HA 5.624 5.624 4.869 0.755 RESID 36 (Q): C 174.178 174.178 174.484 -0.306 RESID 36 (Q): CA 55.090 55.090 54.698 0.392 RESID 36 (Q): CB 32.290 32.290 27.688 4.602 RESID 37 (W): N 123.942 123.942 124.776 -0.834 RESID 37 (W): HA 5.576 5.576 4.849 0.727 RESID 37 (W): C 174.959 174.959 175.945 -0.986 RESID 37 (W): CA 53.630 53.630 56.544 -2.913 RESID 37 (W): CB 32.950 32.950 31.820 1.130 RESID 37 (W): H 9.242 9.242 9.108 0.134 RESID 38 (I): N 121.559 121.559 122.657 -1.098 RESID 38 (I): HA 5.279 5.279 4.889 0.390 RESID 38 (I): CA 59.430 59.430 60.717 -1.287 RESID 38 (I): CB 39.240 39.240 39.335 -0.095 RESID 38 (I): H 8.778 8.778 9.406 -0.628 RESID 39 (V): N 128.719 128.719 129.071 -0.352 RESID 39 (V): HA 4.581 4.581 4.858 -0.277 RESID 39 (V): C 175.175 175.175 174.852 0.323 RESID 39 (V): CA 61.250 61.250 60.627 0.623 RESID 39 (V): CB 35.850 35.850 34.103 1.747 RESID 39 (V): H 9.533 9.533 8.944 0.589 RESID 40 (D): N 128.451 128.451 128.932 -0.481 RESID 40 (D): HA 5.218 5.218 5.347 -0.129 RESID 40 (D): C 175.157 175.157 175.046 0.111 RESID 40 (D): CA 55.310 55.310 53.212 2.098 RESID 40 (D): CB 42.500 42.500 43.136 -0.636 RESID 40 (D): H 9.165 9.165 8.470 0.695 RESID 41 (M): N 120.544 120.544 121.483 -0.939 RESID 41 (M): HA 5.467 5.467 5.383 0.084 RESID 41 (M): C 173.590 173.590 173.954 -0.364 RESID 41 (M): CA 54.610 54.610 53.866 0.744 RESID 41 (M): CB 37.490 37.490 38.026 -0.536 RESID 41 (M): H 8.756 8.756 8.829 -0.073 RESID 42 (E): N 125.740 125.740 121.440 4.300 RESID 42 (E): HA 5.010 5.010 5.222 -0.212 RESID 42 (E): C 177.323 177.323 176.921 0.402 RESID 42 (E): CA 54.480 54.480 53.758 0.722 RESID 42 (E): CB 32.260 32.260 33.998 -1.738 RESID 42 (E): H 8.706 8.706 8.102 0.604 RESID 43 (G): N 111.314 111.314 112.519 -1.205 RESID 43 (G): C 174.121 174.121 174.120 0.001 RESID 43 (G): CA 45.390 45.390 45.578 -0.188 RESID 43 (G): H 8.917 8.917 8.781 0.136 RESID 44 (A): N 128.665 128.665 129.543 -0.878 RESID 44 (A): CA 51.060 51.060 50.500 0.560 RESID 44 (A): CB 18.470 18.470 18.925 -0.456 RESID 44 (A): H 8.918 8.918 8.518 0.400 RESID 45 (P): HA 4.300 4.300 4.114 0.186 RESID 45 (P): C 177.598 177.598 177.453 0.145 RESID 45 (P): CA 63.410 63.410 64.608 -1.198 RESID 45 (P): CB 31.790 31.790 31.195 0.595 RESID 46 (G): N 111.319 111.319 113.275 -1.956 RESID 46 (G): C 174.290 174.290 174.722 -0.432 RESID 46 (G): CA 45.910 45.910 45.206 0.704 RESID 46 (G): H 9.449 9.449 9.307 0.142 RESID 47 (T): N 107.981 107.981 111.956 -3.975 RESID 47 (T): HA 4.801 4.801 4.618 0.183 RESID 47 (T): C 176.158 176.158 176.091 0.067 RESID 47 (T): CA 60.380 60.380 59.896 0.484 RESID 47 (T): CB 73.420 73.420 71.288 2.132 RESID 47 (T): H 7.426 7.426 7.536 -0.110 RESID 48 (L): N 119.132 119.132 120.775 -1.643 RESID 48 (L): HA 4.057 4.057 4.085 -0.028 RESID 48 (L): C 175.907 175.907 177.056 -1.149 RESID 48 (L): CA 56.490 56.490 56.930 -0.440 RESID 48 (L): CB 41.620 41.620 41.688 -0.068 RESID 48 (L): H 8.966 8.966 8.925 0.041 RESID 49 (Y): N 113.649 113.649 115.407 -1.758 RESID 49 (Y): HA 4.825 4.825 4.799 0.026 RESID 49 (Y): C 174.634 174.634 174.977 -0.343 RESID 49 (Y): CA 56.110 56.110 56.076 0.034 RESID 49 (Y): CB 38.390 38.390 38.419 -0.029 RESID 49 (Y): H 7.205 7.205 7.670 -0.465 RESID 50 (E): N 122.006 122.006 121.741 0.265 RESID 50 (E): HA 3.477 3.477 4.008 -0.531 RESID 50 (E): C 177.182 177.182 177.817 -0.635 RESID 50 (E): CA 58.100 58.100 58.192 -0.092 RESID 50 (E): CB 30.040 30.040 29.257 0.783 RESID 50 (E): H 6.934 6.934 7.576 -0.642 RESID 51 (G): N 115.165 115.165 115.977 -0.812 RESID 51 (G): C 173.997 173.997 174.571 -0.574 RESID 51 (G): CA 45.500 45.500 44.992 0.508 RESID 51 (G): H 8.752 8.752 8.772 -0.020 RESID 52 (E): N 120.251 120.251 122.389 -2.138 RESID 52 (E): HA 3.970 3.970 4.461 -0.491 RESID 52 (E): CA 56.440 56.440 56.491 -0.051 RESID 52 (E): CB 32.700 32.700 30.677 2.023 RESID 52 (E): H 7.900 7.900 8.273 -0.373 RESID 53 (K): N 120.435 120.435 122.843 -2.408 RESID 53 (K): HA 4.686 4.686 5.456 -0.770 RESID 53 (K): C 175.285 175.285 176.181 -0.896 RESID 53 (K): CA 55.380 55.380 55.043 0.337 RESID 53 (K): CB 34.060 34.060 35.221 -1.161 RESID 53 (K): H 8.046 8.046 8.559 -0.513 RESID 54 (F): N 122.724 122.724 118.960 3.764 RESID 54 (F): HA 5.520 5.520 4.973 0.547 RESID 54 (F): C 175.151 175.151 172.829 2.322 RESID 54 (F): CA 54.690 54.690 56.611 -1.921 RESID 54 (F): CB 43.600 43.600 41.574 2.026 RESID 54 (F): H 9.082 9.082 8.754 0.328 RESID 55 (Q): N 121.971 121.971 120.920 1.051 RESID 55 (Q): HA 5.351 5.351 5.580 -0.229 RESID 55 (Q): C 173.802 173.802 174.570 -0.768 RESID 55 (Q): CA 56.200 56.200 53.786 2.414 RESID 55 (Q): CB 34.320 34.320 32.629 1.691 RESID 55 (Q): H 10.001 10.001 8.788 1.213 RESID 56 (L): N 124.898 124.898 124.432 0.466 RESID 56 (L): HA 4.692 4.692 5.097 -0.405 RESID 56 (L): C 174.265 174.265 175.105 -0.840 RESID 56 (L): CA 53.420 53.420 53.422 -0.002 RESID 56 (L): CB 46.690 46.690 45.563 1.127 RESID 56 (L): H 9.573 9.573 9.117 0.456 RESID 57 (L): N 124.234 124.234 122.618 1.616 RESID 57 (L): HA 5.170 5.170 5.286 -0.116 RESID 57 (L): C 174.551 174.551 174.618 -0.067 RESID 57 (L): CA 53.670 53.670 53.287 0.383 RESID 57 (L): CB 45.520 45.520 45.159 0.361 RESID 57 (L): H 8.890 8.890 8.937 -0.047 RESID 58 (F): N 124.003 124.003 127.475 -3.472 RESID 58 (F): HA 4.750 4.750 5.385 -0.635 RESID 58 (F): C 174.407 174.407 175.350 -0.943 RESID 58 (F): CA 56.000 56.000 56.057 -0.057 RESID 58 (F): CB 42.940 42.940 42.173 0.767 RESID 58 (F): H 9.134 9.134 9.063 0.071 RESID 59 (K): N 120.089 120.089 123.605 -3.516 RESID 59 (K): HA 4.883 4.883 5.057 -0.174 RESID 59 (K): C 175.192 175.192 175.513 -0.321 RESID 59 (K): CA 54.820 54.820 55.050 -0.230 RESID 59 (K): CB 35.530 35.530 33.815 1.715 RESID 59 (K): H 8.732 8.732 8.621 0.111 RESID 60 (F): N 123.988 123.988 124.830 -0.842 RESID 60 (F): HA 4.304 4.304 4.529 -0.225 RESID 60 (F): C 174.636 174.636 175.063 -0.427 RESID 60 (F): CA 57.250 57.250 57.970 -0.720 RESID 60 (F): CB 41.160 41.160 40.099 1.061 RESID 60 (F): H 8.649 8.649 8.603 0.046 RESID 61 (S): N 117.599 117.599 118.675 -1.076 RESID 61 (S): C 174.771 174.771 174.645 0.126 RESID 61 (S): CA 57.130 57.130 57.550 -0.420 RESID 61 (S): CB 66.030 66.030 64.586 1.444 RESID 61 (S): H 8.066 8.066 8.359 -0.293 RESID 62 (S): N 119.994 119.994 115.474 4.520 RESID 62 (S): CA 61.650 61.650 60.543 1.107 RESID 62 (S): H 8.265 8.265 8.704 -0.439 RESID 63 (R): HA 4.450 4.450 4.384 0.066 RESID 63 (R): C 175.086 175.086 177.606 -2.520 RESID 63 (R): CA 57.670 57.670 57.164 0.506 RESID 63 (R): CB 30.050 30.050 30.515 -0.465 RESID 64 (Y): N 120.957 120.957 124.511 -3.554 RESID 64 (Y): CA 59.680 59.680 58.337 1.343 RESID 64 (Y): CB 38.720 38.720 39.275 -0.555 RESID 64 (Y): H 7.471 7.471 8.120 -0.649 RESID 65 (P): HA 3.670 3.670 3.804 -0.134 RESID 65 (P): C 174.345 174.345 174.854 -0.509 RESID 65 (P): CA 63.460 63.460 62.472 0.988 RESID 65 (P): CB 33.370 33.370 30.994 2.376 RESID 66 (F): N 126.070 126.070 119.801 6.269 RESID 66 (F): HA 4.243 4.243 4.970 -0.727 RESID 66 (F): C 175.867 175.867 174.619 1.248 RESID 66 (F): CA 61.080 61.080 57.724 3.356 RESID 66 (F): CB 38.010 38.010 39.327 -1.317 RESID 66 (F): H 8.630 8.630 8.001 0.629 RESID 67 (D): N 118.021 118.021 118.849 -0.828 RESID 67 (D): HA 3.959 3.959 4.269 -0.310 RESID 67 (D): CA 5.630 5.630 53.317 -47.687 RESID 67 (D): CB 34.840 34.840 42.865 -8.025 RESID 67 (D): H 7.126 7.126 7.787 -0.661 RESID 68 (S): N 120.730 120.730 115.855 4.875 RESID 68 (S): CA 55.750 55.750 54.925 0.825 RESID 68 (S): CB 61.900 61.900 63.351 -1.451 RESID 68 (S): H 8.091 8.091 8.039 0.052 RESID 69 (P): HA 4.356 4.356 4.437 -0.081 RESID 69 (P): CA 62.080 62.080 62.465 -0.385 RESID 69 (P): CB 32.710 32.710 32.274 0.436 RESID 70 (Q): N 119.493 119.493 118.815 0.678 RESID 70 (Q): CA 55.070 55.070 54.526 0.544 RESID 70 (Q): CB 30.490 30.490 29.892 0.598 RESID 70 (Q): H 8.049 8.049 8.193 -0.144 RESID 71 (V): HA 4.400 4.400 4.289 0.111 RESID 71 (V): CA 59.810 59.810 60.868 -1.058 RESID 71 (V): CB 32.840 32.840 32.779 0.061 RESID 72 (M): N 120.767 120.767 121.885 -1.118 RESID 72 (M): HA 4.731 4.731 5.116 -0.385 RESID 72 (M): C 174.779 174.779 173.969 0.810 RESID 72 (M): CA 54.390 54.390 54.158 0.232 RESID 72 (M): CB 36.140 36.140 37.009 -0.869 RESID 72 (M): H 8.245 8.245 8.313 -0.068 RESID 73 (F): N 120.458 120.458 118.994 1.464 RESID 73 (F): HA 5.214 5.214 5.045 0.169 RESID 73 (F): C 175.404 175.404 176.518 -1.114 RESID 73 (F): CA 59.580 59.580 58.169 1.411 RESID 73 (F): CB 40.620 40.620 40.178 0.442 RESID 73 (F): H 9.193 9.193 8.943 0.250 RESID 74 (T): N 113.842 113.842 119.231 -5.389 RESID 74 (T): HA 4.777 4.777 4.663 0.114 RESID 74 (T): C 173.551 173.551 173.957 -0.406 RESID 74 (T): CA 59.580 59.580 62.254 -2.674 RESID 74 (T): CB 71.300 71.300 70.111 1.189 RESID 74 (T): H 8.894 8.894 8.975 -0.081 RESID 75 (G): N 109.259 109.259 113.450 -4.191 RESID 75 (G): C 173.980 173.980 173.798 0.182 RESID 75 (G): CA 44.710 44.710 44.730 -0.020 RESID 75 (G): H 8.058 8.058 7.972 0.086 RESID 76 (E): N 116.661 116.661 120.009 -3.348 RESID 76 (E): HA 4.141 4.141 4.147 -0.006 RESID 76 (E): C 176.624 176.624 176.966 -0.342 RESID 76 (E): CA 58.040 58.040 56.929 1.111 RESID 76 (E): CB 30.910 30.910 29.930 0.980 RESID 76 (E): H 8.356 8.356 8.394 -0.038 RESID 77 (N): N 118.469 118.469 119.010 -0.541 RESID 77 (N): HA 5.110 5.110 4.681 0.429 RESID 77 (N): C 176.525 176.525 174.647 1.878 RESID 77 (N): CA 52.240 52.240 52.842 -0.602 RESID 77 (N): CB 39.710 39.710 37.743 1.967 RESID 77 (N): H 8.614 8.614 8.264 0.350 RESID 78 (I): N 117.605 117.605 123.144 -5.539 RESID 78 (I): CA 59.390 59.390 56.634 2.756 RESID 78 (I): CB 41.640 41.640 36.569 5.071 RESID 78 (I): H 7.736 7.736 7.840 -0.104 RESID 79 (P): C 176.134 176.134 175.582 0.552 RESID 79 (P): CA 62.830 62.830 61.939 0.891 RESID 79 (P): CB 31.160 31.160 32.793 -1.633 RESID 80 (V): N 123.378 123.378 121.645 1.733 RESID 80 (V): CA 62.830 62.830 62.648 0.182 RESID 80 (V): CB 29.920 29.920 32.056 -2.135 RESID 80 (V): H 8.297 8.297 8.345 -0.048 RESID 82 (P): C 176.169 176.169 176.650 -0.481 RESID 82 (P): CA 64.710 64.710 64.700 0.010 RESID 82 (P): CB 31.670 31.670 31.691 -0.021 RESID 83 (H): N 121.199 121.199 113.718 7.481 RESID 83 (H): HA 4.841 4.841 4.839 0.002 RESID 83 (H): C 173.457 173.457 174.057 -0.600 RESID 83 (H): CA 54.680 54.680 55.555 -0.875 RESID 83 (H): CB 31.230 31.230 30.666 0.564 RESID 83 (H): H 10.996 10.996 8.766 2.230 RESID 84 (V): N 121.050 121.050 121.328 -0.278 RESID 84 (V): HA 4.777 4.777 4.830 -0.053 RESID 84 (V): C 175.155 175.155 174.643 0.512 RESID 84 (V): CA 61.100 61.100 60.931 0.169 RESID 84 (V): CB 34.110 34.110 33.744 0.366 RESID 84 (V): H 8.058 8.058 7.640 0.418 RESID 85 (Y): N 126.195 126.195 125.131 1.064 RESID 85 (Y): HA 4.685 4.685 4.731 -0.046 RESID 85 (Y): C 179.268 179.268 177.443 1.825 RESID 85 (Y): CA 59.390 59.390 57.424 1.966 RESID 85 (Y): CB 41.270 41.270 40.285 0.985 RESID 85 (Y): H 9.136 9.136 8.939 0.197 RESID 86 (S): N 115.546 115.546 117.514 -1.968 RESID 86 (S): HA 3.935 3.935 4.128 -0.193 RESID 86 (S): C 174.309 174.309 174.443 -0.134 RESID 86 (S): CA 61.890 61.890 60.546 1.344 RESID 86 (S): CB 62.230 62.230 63.122 -0.892 RESID 86 (S): H 10.052 10.052 8.758 1.294 RESID 87 (N): N 116.470 116.470 115.669 0.801 RESID 87 (N): C 175.624 175.624 176.153 -0.529 RESID 87 (N): CA 52.340 52.340 52.362 -0.022 RESID 87 (N): CB 37.490 37.490 37.445 0.045 RESID 87 (N): H 7.331 7.331 7.919 -0.588 RESID 88 (G): N 108.412 108.412 107.758 0.654 RESID 88 (G): C 174.247 174.247 174.462 -0.215 RESID 88 (G): CA 45.910 45.910 45.231 0.679 RESID 88 (G): H 8.737 8.737 8.269 0.468 RESID 89 (H): N 119.508 119.508 123.221 -3.713 RESID 89 (H): CA 56.300 56.300 57.693 -1.393 RESID 89 (H): CB 31.860 31.860 30.206 1.654 RESID 89 (H): H 7.494 7.494 8.781 -1.287 RESID 90 (I): HA 4.414 4.414 4.580 -0.166 RESID 90 (I): C 174.510 174.510 175.503 -0.993 RESID 90 (I): CA 58.320 58.320 60.541 -2.221 RESID 90 (I): CB 39.280 39.280 39.115 0.165 RESID 91 (C): N 123.587 123.587 128.390 -4.803 RESID 91 (C): CA 63.580 63.580 57.790 5.790 RESID 91 (C): CB 33.390 33.390 26.220 7.170 RESID 91 (C): H 7.304 7.304 8.764 -1.460 RESID 92 (L): HA 4.670 4.670 4.661 0.009 RESID 92 (L): C 175.822 175.822 177.991 -2.169 RESID 92 (L): CA 59.460 59.460 53.190 6.271 RESID 92 (L): CB 41.420 41.420 44.857 -3.437 RESID 93 (S): N 111.707 111.707 119.579 -7.872 RESID 93 (S): HA 4.331 4.331 4.293 0.038 RESID 93 (S): C 177.433 177.433 176.293 1.140 RESID 93 (S): CA 62.150 62.150 60.748 1.402 RESID 93 (S): H 9.037 9.037 8.821 0.216 RESID 94 (I): N 118.993 118.993 115.633 3.360 RESID 94 (I): HA 173.538 173.538 4.107 169.431 RESID 94 (I): CA 64.310 64.310 63.272 1.038 RESID 94 (I): CB 37.900 37.900 37.272 0.628 RESID 94 (I): H 7.859 7.859 8.086 -0.227 RESID 95 (L): N 113.763 113.763 118.733 -4.970 RESID 95 (L): HA 4.652 4.652 4.666 -0.014 RESID 95 (L): C 178.458 178.458 177.834 0.624 RESID 95 (L): CA 55.330 55.330 56.192 -0.862 RESID 95 (L): CB 42.080 42.080 42.230 -0.150 RESID 95 (L): H 7.351 7.351 7.820 -0.469 RESID 96 (T): N 109.929 109.929 113.036 -3.107 RESID 96 (T): HA 4.338 4.338 4.458 -0.120 RESID 96 (T): C 175.947 175.947 176.622 -0.675 RESID 96 (T): CA 60.960 60.960 63.373 -2.413 RESID 96 (T): CB 69.280 69.280 69.160 0.120 RESID 96 (T): H 7.794 7.794 8.057 -0.263 RESID 97 (E): N 123.314 123.314 122.044 1.270 RESID 97 (E): HA 4.317 4.317 4.163 0.154 RESID 97 (E): C 176.907 176.907 177.411 -0.504 RESID 97 (E): CA 58.680 58.680 59.266 -0.586 RESID 97 (E): CB 30.790 30.790 29.769 1.021 RESID 97 (E): H 8.913 8.913 8.543 0.370 RESID 98 (D): N 116.420 116.420 117.234 -0.814 RESID 98 (D): CA 54.190 54.190 53.742 0.448 RESID 98 (D): CB 41.500 41.500 40.935 0.565 RESID 98 (D): H 8.124 8.124 8.099 0.025 RESID 99 (W): HA 4.420 4.420 4.733 -0.313 RESID 99 (W): C 176.495 176.495 175.930 0.565 RESID 99 (W): CA 59.430 59.430 59.320 0.110 RESID 99 (W): CB 29.580 29.580 30.439 -0.859 RESID 100 (S): N 120.993 120.993 120.657 0.336 RESID 100 (S): CA 55.370 55.370 53.751 1.619 RESID 100 (S): CB 64.860 64.860 64.322 0.538 RESID 100 (S): H 5.703 5.703 6.941 -1.238 RESID 101 (P): HA 4.193 4.193 3.994 0.199 RESID 101 (P): C 175.227 175.227 176.436 -1.209 RESID 101 (P): CA 63.700 63.700 64.622 -0.922 RESID 101 (P): CB 31.420 31.420 31.605 -0.184 RESID 102 (A): N 118.668 118.668 118.408 0.260 RESID 102 (A): HA 4.094 4.094 4.114 -0.020 RESID 102 (A): C 178.797 178.797 177.698 1.099 RESID 102 (A): CA 52.830 52.830 52.172 0.658 RESID 102 (A): CB 19.010 19.010 18.799 0.211 RESID 102 (A): H 7.290 7.290 7.204 0.086 RESID 103 (L): N 119.365 119.365 119.875 -0.510 RESID 103 (L): CA 54.210 54.210 54.619 -0.409 RESID 103 (L): CB 41.710 41.710 42.685 -0.975 RESID 103 (L): H 7.263 7.263 7.270 -0.007 RESID 104 (S): HA 4.381 4.381 5.237 -0.856 RESID 104 (S): C 175.278 175.278 175.592 -0.314 RESID 104 (S): CA 56.500 56.500 55.991 0.509 RESID 104 (S): CB 66.770 66.770 66.413 0.357 RESID 105 (V): N 123.025 123.025 121.334 1.691 RESID 105 (V): HA 3.612 3.612 3.664 -0.052 RESID 105 (V): C 179.053 179.053 177.047 2.006 RESID 105 (V): CA 68.070 68.070 65.700 2.370 RESID 105 (V): CB 31.620 31.620 31.377 0.243 RESID 105 (V): H 9.841 9.841 9.056 0.785 RESID 106 (Q): N 121.218 121.218 118.554 2.664 RESID 106 (Q): HA 3.855 3.855 3.902 -0.047 RESID 106 (Q): C 177.698 177.698 178.317 -0.619 RESID 106 (Q): CA 61.130 61.130 59.395 1.736 RESID 106 (Q): CB 28.230 28.230 28.290 -0.060 RESID 106 (Q): H 9.109 9.109 8.552 0.557 RESID 107 (S): N 115.531 115.531 117.445 -1.914 RESID 107 (S): C 177.828 177.828 176.478 1.350 RESID 107 (S): CA 62.500 62.500 62.647 -0.147 RESID 107 (S): CB 62.670 62.670 62.739 -0.069 RESID 107 (S): H 8.209 8.209 8.156 0.053 RESID 108 (V): N 123.756 123.756 121.609 2.147 RESID 108 (V): HA 3.661 3.661 3.751 -0.090 RESID 108 (V): C 178.087 178.087 177.800 0.287 RESID 108 (V): CA 66.970 66.970 66.665 0.305 RESID 108 (V): CB 31.710 31.710 31.894 -0.184 RESID 108 (V): H 8.256 8.256 7.810 0.446 RESID 109 (C): N 118.175 118.175 117.962 0.213 RESID 109 (C): HA 3.935 3.935 4.212 -0.277 RESID 109 (C): C 176.918 176.918 176.785 0.133 RESID 109 (C): CA 65.890 65.890 64.337 1.553 RESID 109 (C): CB 27.800 27.800 26.661 1.139 RESID 109 (C): H 8.781 8.781 8.214 0.567 RESID 110 (L): N 118.491 118.491 122.398 -3.907 RESID 110 (L): HA 4.110 4.110 4.021 0.089 RESID 110 (L): C 180.150 180.150 177.958 2.192 RESID 110 (L): CA 58.480 58.480 58.387 0.093 RESID 110 (L): CB 41.010 41.010 41.550 -0.540 RESID 110 (L): H 8.543 8.543 8.674 -0.131 RESID 111 (S): N 117.917 117.917 115.804 2.113 RESID 111 (S): C 177.009 177.009 177.065 -0.056 RESID 111 (S): CA 63.050 63.050 62.490 0.560 RESID 111 (S): CB 62.980 62.980 62.891 0.089 RESID 111 (S): H 8.181 8.181 8.020 0.161 RESID 112 (I): N 124.764 124.764 123.000 1.764 RESID 112 (I): HA 3.673 3.673 3.642 0.031 RESID 112 (I): C 177.441 177.441 177.803 -0.362 RESID 112 (I): CA 65.430 65.430 65.665 -0.235 RESID 112 (I): CB 37.950 37.950 37.802 0.148 RESID 112 (I): H 8.249 8.249 8.107 0.142 RESID 113 (I): N 121.123 121.123 120.389 0.734 RESID 113 (I): HA 3.596 3.596 3.639 -0.043 RESID 113 (I): C 179.525 179.525 178.350 1.175 RESID 113 (I): CA 66.260 66.260 66.029 0.231 RESID 113 (I): CB 38.780 38.780 37.759 1.021 RESID 113 (I): H 8.415 8.415 8.475 -0.060 RESID 114 (S): N 115.247 115.247 115.650 -0.403 RESID 114 (S): HA 4.300 4.300 4.228 0.072 RESID 114 (S): C 176.915 176.915 176.870 0.045 RESID 114 (S): CA 61.510 61.510 61.584 -0.074 RESID 114 (S): CB 62.990 62.990 62.971 0.019 RESID 114 (S): H 8.241 8.241 8.367 -0.126 RESID 115 (M): N 122.921 122.921 124.098 -1.177 RESID 115 (M): C 179.552 179.552 178.240 1.312 RESID 115 (M): CA 59.030 59.030 59.288 -0.258 RESID 115 (M): CB 33.040 33.040 32.568 0.472 RESID 115 (M): H 8.216 8.216 8.226 -0.010 RESID 116 (L): N 120.553 120.553 117.985 2.568 RESID 116 (L): HA 4.077 4.077 4.000 0.077 RESID 116 (L): C 179.264 179.264 179.092 0.172 RESID 116 (L): CA 58.770 58.770 56.916 1.854 RESID 116 (L): CB 40.630 40.630 41.743 -1.113 RESID 116 (L): H 7.981 7.981 8.144 -0.163 RESID 117 (S): N 114.100 114.100 113.478 0.622 RESID 117 (S): HA 4.342 4.342 4.365 -0.023 RESID 117 (S): C 175.042 175.042 175.083 -0.041 RESID 117 (S): CA 61.700 61.700 61.171 0.529 RESID 117 (S): CB 63.120 63.120 63.711 -0.591 RESID 117 (S): H 8.467 8.467 8.017 0.450 RESID 118 (S): N 113.628 113.628 116.256 -2.628 RESID 118 (S): HA 4.485 4.485 4.654 -0.169 RESID 118 (S): C 174.142 174.142 173.521 0.621 RESID 118 (S): CA 59.000 59.000 56.827 2.173 RESID 118 (S): CB 64.040 64.040 63.577 0.464 RESID 118 (S): H 8.037 8.037 8.010 0.027 RESID 119 (C): N 122.293 122.293 126.763 -4.470 RESID 119 (C): CA 59.190 59.190 59.543 -0.353 RESID 119 (C): CB 28.270 28.270 28.597 -0.327 RESID 119 (C): H 7.250 7.250 8.618 -1.368 RESID 120 (K): HA 4.540 4.540 4.395 0.145 RESID 120 (K): C 176.345 176.345 175.672 0.673 RESID 120 (K): CA 65.050 65.050 55.041 10.009 RESID 120 (K): CB 33.550 33.550 33.586 -0.036 RESID 121 (E): N 120.936 120.936 120.316 0.620 RESID 121 (E): HA 4.229 4.229 4.357 -0.128 RESID 121 (E): C 174.053 174.053 176.025 -1.972 RESID 121 (E): CA 56.190 56.190 55.868 0.322 RESID 121 (E): CB 32.690 32.690 31.693 0.997 RESID 121 (E): H 7.700 7.700 8.459 -0.759 RESID 122 (K): N 127.472 127.472 124.979 2.493 RESID 122 (K): HA 3.862 3.862 4.147 -0.285 RESID 122 (K): C 174.440 174.440 176.348 -1.908 RESID 122 (K): CA 58.280 58.280 56.580 1.700 RESID 122 (K): CB 32.410 32.410 33.040 -0.630 RESID 122 (K): H 8.890 8.890 8.479 0.411 RESID 123 (R): N 123.268 123.268 124.831 -1.563 RESID 123 (R): HA 4.270 4.270 4.376 -0.106 RESID 123 (R): C 172.653 172.653 176.157 -3.504 RESID 123 (R): CA 54.580 54.580 55.792 -1.212 RESID 123 (R): CB 32.230 32.230 30.835 1.395 RESID 123 (R): H 6.841 6.841 8.481 -1.640 RESID 124 (R): N 116.787 116.787 127.168 -10.381 RESID 124 (R): CA 54.710 54.710 54.583 0.127 RESID 124 (R): CB 29.080 29.080 29.887 -0.807 RESID 124 (R): H 8.044 8.044 8.442 -0.398 RESID 126 (P): CA 64.800 64.800 63.824 0.976 RESID 126 (P): CB 31.780 31.780 32.346 -0.566 RESID 127 (D): N 115.165 115.165 120.074 -4.909 RESID 127 (D): HA 5.124 5.124 4.752 0.372 RESID 127 (D): C 172.871 172.871 176.017 -3.146 RESID 127 (D): CA 52.670 52.670 53.676 -1.006 RESID 127 (D): CB 39.140 39.140 41.129 -1.989 RESID 127 (D): H 8.711 8.711 8.073 0.638 RESID 128 (N): N 127.858 127.858 123.333 4.525 RESID 128 (N): CA 56.480 56.480 55.352 1.128 RESID 128 (N): CB 38.560 38.560 38.632 -0.072 RESID 128 (N): H 8.502 8.502 8.895 -0.393 RESID 129 (S): C 176.346 176.346 176.151 0.195 RESID 129 (S): CA 62.330 62.330 61.361 0.969 RESID 130 (F): N 121.897 121.897 124.982 -3.085 RESID 130 (F): HA 4.120 4.120 4.199 -0.079 RESID 130 (F): C 177.740 177.740 177.053 0.687 RESID 130 (F): CA 60.960 60.960 61.836 -0.876 RESID 130 (F): CB 39.760 39.760 39.041 0.719 RESID 130 (F): H 8.022 8.022 8.358 -0.336 RESID 131 (Y): N 122.173 122.173 120.546 1.627 RESID 131 (Y): HA 3.746 3.746 4.078 -0.332 RESID 131 (Y): C 178.140 178.140 176.372 1.768 RESID 131 (Y): CA 62.290 62.290 61.587 0.703 RESID 131 (Y): CB 39.540 39.540 38.493 1.046 RESID 131 (Y): H 8.871 8.871 8.016 0.855 RESID 132 (V): N 116.993 116.993 115.819 1.174 RESID 132 (V): C 178.082 178.082 178.787 -0.705 RESID 132 (V): CA 66.330 66.330 65.621 0.709 RESID 132 (V): CB 31.450 31.450 31.708 -0.258 RESID 132 (V): H 8.551 8.551 7.746 0.805 RESID 133 (R): N 118.860 118.860 119.490 -0.630 RESID 133 (R): CA 58.980 58.980 58.785 0.195 RESID 133 (R): CB 30.250 30.250 30.458 -0.208 RESID 133 (R): H 7.545 7.545 8.191 -0.646 RESID 134 (T): CA 62.280 62.280 60.829 1.451 RESID 134 (T): CB 69.790 69.790 68.266 1.524 RESID 135 (C): N 125.959 125.959 121.916 4.043 RESID 135 (C): CA 59.760 59.760 60.079 -0.319 RESID 135 (C): CB 39.010 39.010 27.726 11.284 RESID 135 (C): H 7.881 7.881 7.338 0.543 RESID 136 (N): HA 4.010 4.010 4.754 -0.744 RESID 136 (N): C 177.768 177.768 174.476 3.292 RESID 136 (N): CA 54.160 54.160 52.828 1.332 RESID 136 (N): CB 38.470 38.470 39.615 -1.145 RESID 137 (K): N 119.224 119.224 121.384 -2.160 RESID 137 (K): HA 4.196 4.196 4.331 -0.135 RESID 137 (K): C 176.185 176.185 176.029 0.156 RESID 137 (K): CA 56.980 56.980 55.825 1.155 RESID 137 (K): CB 32.870 32.870 33.163 -0.293 RESID 137 (K): H 7.678 7.678 8.295 -0.617 RESID 138 (N): N 117.174 117.174 120.669 -3.495 RESID 138 (N): CA 51.530 51.530 52.035 -0.506 RESID 138 (N): CB 38.940 38.940 38.139 0.801 RESID 138 (N): H 7.969 7.969 8.482 -0.513 RESID 139 (P): HA 4.398 4.398 4.634 -0.236 RESID 139 (P): C 177.335 177.335 176.390 0.945 RESID 139 (P): CA 63.850 63.850 62.737 1.113 RESID 139 (P): CB 32.110 32.110 32.755 -0.645 RESID 140 (K): N 118.218 118.218 120.202 -1.984 RESID 140 (K): HA 32.650 32.650 4.169 28.481 RESID 140 (K): C 176.564 176.564 177.168 -0.604 RESID 140 (K): CA 56.990 56.990 57.011 -0.021 RESID 140 (K): H 8.108 8.108 8.386 -0.278 RESID 141 (K): N 119.276 119.276 121.130 -1.854 RESID 141 (K): C 177.924 177.924 175.752 2.172 RESID 141 (K): CA 56.100 56.100 56.306 -0.206 RESID 141 (K): CB 29.780 29.780 32.871 -3.091 RESID 141 (K): H 8.135 8.135 7.691 0.444 RESID 142 (T): N 115.380 115.380 121.092 -5.712 RESID 142 (T): CA 61.850 61.850 62.448 -0.598 RESID 142 (T): CB 69.660 69.660 69.020 0.640 RESID 142 (T): H 8.030 8.030 8.218 -0.188 RESID 143 (K): C 178.955 178.955 176.020 2.935 RESID 144 (W): N 120.470 120.470 118.135 2.335 RESID 144 (W): C 176.557 176.557 175.997 0.560 RESID 144 (W): CA 57.870 57.870 57.633 0.237 RESID 144 (W): CB 33.000 33.000 26.533 6.467 RESID 144 (W): H 8.094 8.094 7.509 0.585 RESID 145 (W): N 120.330 120.330 116.593 3.737 RESID 145 (W): CA 57.120 57.120 57.734 -0.614 RESID 145 (W): CB 32.850 32.850 28.541 4.309 RESID 145 (W): H 8.488 8.488 7.976 0.512 RESID 146 (Y): C 174.706 174.706 175.879 -1.173 RESID 146 (Y): CA 57.430 57.430 57.665 -0.235 RESID 146 (Y): CB 38.740 38.740 38.159 0.581 RESID 147 (H): N 121.604 121.604 123.234 -1.630 RESID 147 (H): HA 4.186 4.186 4.404 -0.218 RESID 147 (H): C 176.874 176.874 173.581 3.293 RESID 147 (H): CA 56.240 56.240 54.193 2.047 RESID 147 (H): CB 31.200 31.200 30.427 0.773 RESID 147 (H): H 7.886 7.886 7.727 0.159 RESID 148 (D): N 122.629 122.629 120.170 2.459 RESID 148 (D): HA 4.544 4.544 4.460 0.084 RESID 148 (D): C 175.661 175.661 175.924 -0.263 RESID 148 (D): CA 54.180 54.180 54.223 -0.043 RESID 148 (D): CB 41.680 41.680 40.983 0.697 RESID 148 (D): H 8.109 8.109 8.344 -0.235 RESID 149 (D): N 121.321 121.321 121.879 -0.558 RESID 149 (D): HA 4.654 4.654 4.566 0.088 RESID 149 (D): C 176.551 176.551 177.059 -0.508 RESID 149 (D): CA 54.610 54.610 54.536 0.074 RESID 149 (D): CB 41.360 41.360 41.533 -0.173 RESID 149 (D): H 8.395 8.395 8.291 0.104 RESID 150 (T): N 113.450 113.450 116.791 -3.341 RESID 150 (T): HA 4.296 4.296 4.309 -0.013 RESID 150 (T): C 173.994 173.994 174.536 -0.542 RESID 150 (T): CA 62.310 62.310 64.506 -2.196 RESID 150 (T): CB 69.870 69.870 69.036 0.834 RESID 150 (T): H 8.259 8.259 8.423 -0.164 N HA C CA CB H RESID 7 (R): -0.606 0.172 -0.323 -0.369 -1.558 0.594 RESID 8 (L): 0.767 0.180 -0.181 0.439 0.307 0.654 RESID 9 (Q): -1.543 -0.058 0.022 -0.209 -0.045 -0.494 RESID 10 (K): -0.463 0.099 0.954 -0.041 0.214 -0.427 RESID 11 (E): 0.170 0.237 -0.149 1.824 1.235 0.395 RESID 12 (L): 1.501 ----- 0.539 0.244 -0.727 0.620 RESID 13 (L): 0.129 -0.141 0.145 0.028 0.576 -0.595 RESID 14 (A): -1.295 0.207 -3.181 0.187 -0.071 -0.527 RESID 15 (L): -0.845 ----- ----- -0.083 0.393 -0.204 RESID 16 (Q): -1.610 0.007 -0.228 0.124 0.912 -0.224 RESID 17 (N): -1.501 0.029 -0.103 -0.181 0.571 0.323 RESID 18 (D): 1.672 ----- ----- 1.016 -0.938 0.009 RESID 21 (P): ----- 0.071 0.376 -0.368 0.041 ----- RESID 22 (G): -1.685 ----- 0.810 0.796 ----- -0.014 RESID 23 (M): -0.852 0.101 0.860 1.826 -0.089 0.255 RESID 24 (T): -6.223 -0.098 1.067 0.394 0.963 -0.430 RESID 25 (L): 4.123 -1.094 0.920 2.207 -2.789 0.766 RESID 26 (N): 3.724 ----- 0.771 1.573 -0.869 0.042 RESID 27 (E): -9.392 ----- ----- 1.658 ----- -0.820 RESID 30 (V): ----- ----- 1.628 -6.879 -1.226 ----- RESID 31 (Q): 5.194 ----- ----- 3.316 -1.099 0.332 RESID 34 (I): ----- 1.026 2.938 -7.057 4.871 ----- RESID 35 (T): 0.555 ----- ----- -2.526 -0.020 0.354 RESID 36 (Q): ----- 0.755 -0.306 0.392 4.602 ----- RESID 37 (W): -0.834 0.727 -0.986 -2.913 1.130 0.134 RESID 38 (I): -1.098 0.390 ----- -1.287 -0.095 -0.628 RESID 39 (V): -0.352 -0.277 0.323 0.623 1.747 0.589 RESID 40 (D): -0.481 -0.129 0.111 2.098 -0.636 0.695 RESID 41 (M): -0.939 0.084 -0.364 0.744 -0.536 -0.073 RESID 42 (E): 4.300 -0.212 0.402 0.722 -1.738 0.604 RESID 43 (G): -1.205 ----- 0.001 -0.188 ----- 0.136 RESID 44 (A): -0.878 ----- ----- 0.560 -0.456 0.400 RESID 45 (P): ----- 0.186 0.145 -1.198 0.595 ----- RESID 46 (G): -1.956 ----- -0.432 0.704 ----- 0.142 RESID 47 (T): -3.975 0.183 0.067 0.484 2.132 -0.110 RESID 48 (L): -1.643 -0.028 -1.149 -0.440 -0.068 0.041 RESID 49 (Y): -1.758 0.026 -0.343 0.034 -0.029 -0.465 RESID 50 (E): 0.265 -0.531 -0.635 -0.092 0.783 -0.642 RESID 51 (G): -0.812 ----- -0.574 0.508 ----- -0.020 RESID 52 (E): -2.138 -0.491 ----- -0.051 2.023 -0.373 RESID 53 (K): -2.408 -0.770 -0.896 0.337 -1.161 -0.513 RESID 54 (F): 3.764 0.547 2.322 -1.921 2.026 0.328 RESID 55 (Q): 1.051 -0.229 -0.768 2.414 1.691 1.213 RESID 56 (L): 0.466 -0.405 -0.840 -0.002 1.127 0.456 RESID 57 (L): 1.616 -0.116 -0.067 0.383 0.361 -0.047 RESID 58 (F): -3.472 -0.635 -0.943 -0.057 0.767 0.071 RESID 59 (K): -3.516 -0.174 -0.321 -0.230 1.715 0.111 RESID 60 (F): -0.842 -0.225 -0.427 -0.720 1.061 0.046 RESID 61 (S): -1.076 ----- 0.126 -0.420 1.444 -0.293 RESID 62 (S): 4.520 ----- ----- 1.107 ----- -0.439 RESID 63 (R): ----- 0.066 -2.520 0.506 -0.465 ----- RESID 64 (Y): -3.554 ----- ----- 1.343 -0.555 -0.649 RESID 65 (P): ----- -0.134 -0.509 0.988 2.376 ----- RESID 66 (F): 6.269 -0.727 1.248 3.356 -1.317 0.629 RESID 67 (D): -0.828 -0.310 ----- -47.687 -8.025 -0.661 RESID 68 (S): 4.875 ----- ----- 0.825 -1.451 0.052 RESID 69 (P): ----- -0.081 ----- -0.385 0.436 ----- RESID 70 (Q): 0.678 ----- ----- 0.544 0.598 -0.144 RESID 71 (V): ----- 0.111 ----- -1.058 0.061 ----- RESID 72 (M): -1.118 -0.385 0.810 0.232 -0.869 -0.068 RESID 73 (F): 1.464 0.169 -1.114 1.411 0.442 0.250 RESID 74 (T): -5.389 0.114 -0.406 -2.674 1.189 -0.081 RESID 75 (G): -4.191 ----- 0.182 -0.020 ----- 0.086 RESID 76 (E): -3.348 -0.006 -0.342 1.111 0.980 -0.038 RESID 77 (N): -0.541 0.429 1.878 -0.602 1.967 0.350 RESID 78 (I): -5.539 ----- ----- 2.756 5.071 -0.104 RESID 79 (P): ----- ----- 0.552 0.891 -1.633 ----- RESID 80 (V): 1.733 ----- ----- 0.182 -2.135 -0.048 RESID 82 (P): ----- ----- -0.481 0.010 -0.021 ----- RESID 83 (H): 7.481 0.002 -0.600 -0.875 0.564 2.230 RESID 84 (V): -0.278 -0.053 0.512 0.169 0.366 0.418 RESID 85 (Y): 1.064 -0.046 1.825 1.966 0.985 0.197 RESID 86 (S): -1.968 -0.193 -0.134 1.344 -0.892 1.294 RESID 87 (N): 0.801 ----- -0.529 -0.022 0.045 -0.588 RESID 88 (G): 0.654 ----- -0.215 0.679 ----- 0.468 RESID 89 (H): -3.713 ----- ----- -1.393 1.654 -1.287 RESID 90 (I): ----- -0.166 -0.993 -2.221 0.165 ----- RESID 91 (C): -4.803 ----- ----- 5.790 7.170 -1.460 RESID 92 (L): ----- 0.009 -2.169 6.271 -3.437 ----- RESID 93 (S): -7.872 0.038 1.140 1.402 ----- 0.216 RESID 94 (I): 3.360 169.431 ----- 1.038 0.628 -0.227 RESID 95 (L): -4.970 -0.014 0.624 -0.862 -0.150 -0.469 RESID 96 (T): -3.107 -0.120 -0.675 -2.413 0.120 -0.263 RESID 97 (E): 1.270 0.154 -0.504 -0.586 1.021 0.370 RESID 98 (D): -0.814 ----- ----- 0.448 0.565 0.025 RESID 99 (W): ----- -0.313 0.565 0.110 -0.859 ----- RESID 100 (S): 0.336 ----- ----- 1.619 0.538 -1.238 RESID 101 (P): ----- 0.199 -1.209 -0.922 -0.184 ----- RESID 102 (A): 0.260 -0.020 1.099 0.658 0.211 0.086 RESID 103 (L): -0.510 ----- ----- -0.409 -0.975 -0.007 RESID 104 (S): ----- -0.856 -0.314 0.509 0.357 ----- RESID 105 (V): 1.691 -0.052 2.006 2.370 0.243 0.785 RESID 106 (Q): 2.664 -0.047 -0.619 1.736 -0.060 0.557 RESID 107 (S): -1.914 ----- 1.350 -0.147 -0.069 0.053 RESID 108 (V): 2.147 -0.090 0.287 0.305 -0.184 0.446 RESID 109 (C): 0.213 -0.277 0.133 1.553 1.139 0.567 RESID 110 (L): -3.907 0.089 2.192 0.093 -0.540 -0.131 RESID 111 (S): 2.113 ----- -0.056 0.560 0.089 0.161 RESID 112 (I): 1.764 0.031 -0.362 -0.235 0.148 0.142 RESID 113 (I): 0.734 -0.043 1.175 0.231 1.021 -0.060 RESID 114 (S): -0.403 0.072 0.045 -0.074 0.019 -0.126 RESID 115 (M): -1.177 ----- 1.312 -0.258 0.472 -0.010 RESID 116 (L): 2.568 0.077 0.172 1.854 -1.113 -0.163 RESID 117 (S): 0.622 -0.023 -0.041 0.529 -0.591 0.450 RESID 118 (S): -2.628 -0.169 0.621 2.173 0.464 0.027 RESID 119 (C): -4.470 ----- ----- -0.353 -0.327 -1.368 RESID 120 (K): ----- 0.145 0.673 10.009 -0.036 ----- RESID 121 (E): 0.620 -0.128 -1.972 0.322 0.997 -0.759 RESID 122 (K): 2.493 -0.285 -1.908 1.700 -0.630 0.411 RESID 123 (R): -1.563 -0.106 -3.504 -1.212 1.395 -1.640 RESID 124 (R): -10.381 ----- ----- 0.127 -0.807 -0.398 RESID 126 (P): ----- ----- ----- 0.976 -0.566 ----- RESID 127 (D): -4.909 0.372 -3.146 -1.006 -1.989 0.638 RESID 128 (N): 4.525 ----- ----- 1.128 -0.072 -0.393 RESID 129 (S): ----- ----- 0.195 0.969 ----- ----- RESID 130 (F): -3.085 -0.079 0.687 -0.876 0.719 -0.336 RESID 131 (Y): 1.627 -0.332 1.768 0.703 1.046 0.855 RESID 132 (V): 1.174 ----- -0.705 0.709 -0.258 0.805 RESID 133 (R): -0.630 ----- ----- 0.195 -0.208 -0.646 RESID 134 (T): ----- ----- ----- 1.451 1.524 ----- RESID 135 (C): 4.043 ----- ----- -0.319 11.284 0.543 RESID 136 (N): ----- -0.744 3.292 1.332 -1.145 ----- RESID 137 (K): -2.160 -0.135 0.156 1.155 -0.293 -0.617 RESID 138 (N): -3.495 ----- ----- -0.506 0.801 -0.513 RESID 139 (P): ----- -0.236 0.945 1.113 -0.645 ----- RESID 140 (K): -1.984 28.481 -0.604 -0.021 ----- -0.278 RESID 141 (K): -1.854 ----- 2.172 -0.206 -3.091 0.444 RESID 142 (T): -5.712 ----- ----- -0.598 0.640 -0.188 RESID 143 (K): ----- ----- 2.935 ----- ----- ----- RESID 144 (W): 2.335 ----- 0.560 0.237 6.467 0.585 RESID 145 (W): 3.737 ----- ----- -0.614 4.309 0.512 RESID 146 (Y): ----- ----- -1.173 -0.235 0.581 ----- RESID 147 (H): -1.630 -0.218 3.293 2.047 0.773 0.159 RESID 148 (D): 2.459 0.084 -0.263 -0.043 0.697 -0.235 RESID 149 (D): -0.558 0.088 -0.508 0.074 -0.173 0.104 RESID 150 (T): -3.341 -0.013 -0.542 -2.196 0.834 -0.164 DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 112 Average Difference: 0.555 +/- 3.064 ppm DATA CS_STAT_INFO HA RMS: 17.724 ppm Count: 94 Average Difference: -2.063 +/- 17.698 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 104 Average Difference: -0.073 +/- 1.249 ppm DATA CS_STAT_INFO CA RMS: 4.476 ppm Count: 136 Average Difference: 0.007 +/- 4.493 ppm DATA CS_STAT_INFO CB RMS: 2.011 ppm Count: 125 Average Difference: -0.374 +/- 1.984 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 112 Average Difference: -0.014 +/- 0.567 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.059 0.235 RESID 6 (K): C 176.970 176.970 178.923 -1.953 RESID 6 (K): CA 58.370 58.370 59.454 -1.084 RESID 6 (K): CB 32.480 32.480 32.020 0.460 RESID 7 (R): N 119.704 119.704 120.240 -0.536 RESID 7 (R): HA 4.198 4.198 4.084 0.114 RESID 7 (R): C 178.270 178.270 178.800 -0.530 RESID 7 (R): CA 59.030 59.030 59.592 -0.562 RESID 7 (R): CB 28.560 28.560 30.236 -1.676 RESID 7 (R): H 8.599 8.599 7.987 0.612 RESID 8 (L): N 119.704 119.704 120.079 -0.375 RESID 8 (L): HA 4.090 4.090 3.856 0.234 RESID 8 (L): C 178.980 178.980 179.151 -0.171 RESID 8 (L): CA 58.290 58.290 57.776 0.514 RESID 8 (L): CB 42.060 42.060 41.261 0.799 RESID 8 (L): H 8.599 8.599 7.823 0.776 RESID 9 (Q): N 117.512 117.512 118.403 -0.891 RESID 9 (Q): HA 4.037 4.037 4.115 -0.078 RESID 9 (Q): C 178.610 178.610 178.802 -0.192 RESID 9 (Q): CA 59.310 59.310 58.439 0.871 RESID 9 (Q): CB 28.480 28.480 28.107 0.373 RESID 9 (Q): H 8.066 8.066 8.300 -0.234 RESID 10 (K): N 119.556 119.556 120.459 -0.903 RESID 10 (K): HA 4.080 4.080 4.001 0.079 RESID 10 (K): C 180.040 180.040 178.864 1.176 RESID 10 (K): CA 59.680 59.680 59.939 -0.259 RESID 10 (K): CB 32.460 32.460 32.337 0.123 RESID 10 (K): H 7.678 7.678 8.401 -0.723 RESID 11 (E): N 120.347 120.347 120.570 -0.223 RESID 11 (E): HA 4.176 4.176 4.112 0.064 RESID 11 (E): C 178.770 178.770 178.936 -0.166 RESID 11 (E): CA 61.040 61.040 59.412 1.628 RESID 11 (E): CB 30.660 30.660 29.836 0.824 RESID 11 (E): H 8.533 8.533 8.025 0.508 RESID 12 (L): N 123.285 123.285 121.514 1.771 RESID 12 (L): C 178.570 178.570 178.678 -0.108 RESID 12 (L): CA 58.120 58.120 57.850 0.270 RESID 12 (L): CB 41.080 41.080 41.586 -0.506 RESID 12 (L): H 8.685 8.685 8.284 0.401 RESID 13 (L): N 118.881 118.881 118.242 0.639 RESID 13 (L): HA 3.997 3.997 3.822 0.175 RESID 13 (L): C 179.260 179.260 178.833 0.427 RESID 13 (L): CA 57.900 57.900 57.892 0.008 RESID 13 (L): CB 41.890 41.890 41.188 0.702 RESID 13 (L): H 7.588 7.588 8.000 -0.412 RESID 14 (A): N 120.667 120.667 122.475 -1.808 RESID 14 (A): HA 4.190 4.190 4.048 0.142 RESID 14 (A): C 176.270 176.270 179.697 -3.427 RESID 14 (A): CA 55.190 55.190 55.151 0.039 RESID 14 (A): CB 18.030 18.030 18.326 -0.296 RESID 14 (A): H 7.617 7.617 8.131 -0.514 RESID 15 (L): N 119.965 119.965 116.506 3.459 RESID 15 (L): CA 57.450 57.450 55.852 1.598 RESID 15 (L): CB 42.260 42.260 41.561 0.699 RESID 15 (L): H 7.726 7.726 7.999 -0.273 RESID 16 (Q): N 115.381 115.381 116.623 -1.242 RESID 16 (Q): HA 3.978 3.978 4.162 -0.184 RESID 16 (Q): C 177.950 177.950 177.684 0.266 RESID 16 (Q): CA 58.460 58.460 57.605 0.855 RESID 16 (Q): CB 29.790 29.790 28.728 1.062 RESID 16 (Q): H 8.028 8.028 7.849 0.179 RESID 17 (N): N 114.975 114.975 116.943 -1.968 RESID 17 (N): HA 4.630 4.630 4.639 -0.009 RESID 17 (N): C 175.303 175.303 175.001 0.302 RESID 17 (N): CA 54.880 54.880 54.839 0.041 RESID 17 (N): CB 39.850 39.850 39.287 0.563 RESID 17 (N): H 8.136 8.136 7.901 0.235 RESID 18 (D): N 119.698 119.698 118.210 1.488 RESID 18 (D): CA 52.460 52.460 51.630 0.830 RESID 18 (D): CB 41.510 41.510 42.310 -0.800 RESID 18 (D): H 8.218 8.218 7.996 0.222 RESID 21 (P): HA 4.315 4.315 4.343 -0.028 RESID 21 (P): C 177.867 177.867 177.650 0.217 RESID 21 (P): CA 63.820 63.820 64.160 -0.340 RESID 21 (P): CB 31.570 31.570 31.706 -0.136 RESID 22 (G): N 111.293 111.293 111.208 0.085 RESID 22 (G): C 174.342 174.342 173.630 0.712 RESID 22 (G): CA 45.990 45.990 45.228 0.762 RESID 22 (G): H 8.506 8.506 8.679 -0.173 RESID 23 (M): N 118.966 118.966 120.434 -1.468 RESID 23 (M): HA 5.699 5.699 5.644 0.055 RESID 23 (M): C 175.386 175.386 174.710 0.676 RESID 23 (M): CA 55.270 55.270 54.108 1.162 RESID 23 (M): CB 35.890 35.890 36.065 -0.175 RESID 23 (M): H 8.017 8.017 7.831 0.186 RESID 24 (T): N 112.647 112.647 123.439 -10.792 RESID 24 (T): HA 4.596 4.596 4.642 -0.046 RESID 24 (T): C 173.407 173.407 173.369 0.038 RESID 24 (T): CA 60.850 60.850 61.771 -0.921 RESID 24 (T): CB 72.360 72.360 70.611 1.749 RESID 24 (T): H 8.565 8.565 9.107 -0.542 RESID 25 (L): N 126.920 126.920 126.661 0.259 RESID 25 (L): HA 4.296 4.296 4.638 -0.342 RESID 25 (L): C 175.624 175.624 175.558 0.066 RESID 25 (L): CA 56.170 56.170 53.938 2.232 RESID 25 (L): CB 42.710 42.710 45.066 -2.356 RESID 25 (L): H 9.189 9.189 8.557 0.632 RESID 26 (N): N 127.108 127.108 118.875 8.233 RESID 26 (N): C 173.783 173.783 172.794 0.989 RESID 26 (N): CA 54.100 54.100 52.033 2.067 RESID 26 (N): CB 40.370 40.370 41.153 -0.783 RESID 26 (N): H 9.000 9.000 8.493 0.507 RESID 27 (E): N 108.990 108.990 118.293 -9.303 RESID 27 (E): CA 56.610 56.610 54.627 1.983 RESID 27 (E): H 7.631 7.631 8.452 -0.821 RESID 30 (V): C 177.011 177.011 175.853 1.158 RESID 30 (V): CA 55.230 55.230 60.106 -4.876 RESID 30 (V): CB 30.860 30.860 33.898 -3.038 RESID 31 (Q): N 125.960 125.960 118.779 7.181 RESID 31 (Q): CA 58.430 58.430 56.907 1.523 RESID 31 (Q): CB 29.130 29.130 28.601 0.529 RESID 31 (Q): H 7.880 7.880 8.636 -0.756 RESID 34 (I): HA 4.660 4.660 3.984 0.676 RESID 34 (I): C 178.642 178.642 175.620 3.022 RESID 34 (I): CA 54.970 54.970 61.055 -6.085 RESID 34 (I): CB 42.000 42.000 37.156 4.844 RESID 35 (T): N 110.980 110.980 125.709 -14.729 RESID 35 (T): CA 61.070 61.070 64.086 -3.016 RESID 35 (T): CB 69.090 69.090 68.232 0.858 RESID 35 (T): H 7.825 7.825 8.431 -0.607 RESID 36 (Q): HA 5.624 5.624 5.280 0.344 RESID 36 (Q): C 174.178 174.178 175.440 -1.262 RESID 36 (Q): CA 55.090 55.090 54.520 0.570 RESID 36 (Q): CB 32.290 32.290 32.922 -0.632 RESID 37 (W): N 123.942 123.942 122.792 1.150 RESID 37 (W): HA 5.576 5.576 5.146 0.430 RESID 37 (W): C 174.959 174.959 175.688 -0.729 RESID 37 (W): CA 53.630 53.630 54.849 -1.219 RESID 37 (W): CB 32.950 32.950 32.473 0.477 RESID 37 (W): H 9.242 9.242 9.231 0.011 RESID 38 (I): N 121.559 121.559 122.684 -1.125 RESID 38 (I): HA 5.279 5.279 5.206 0.073 RESID 38 (I): CA 59.430 59.430 60.255 -0.825 RESID 38 (I): CB 39.240 39.240 40.073 -0.833 RESID 38 (I): H 8.778 8.778 8.759 0.019 RESID 39 (V): N 128.719 128.719 120.752 7.967 RESID 39 (V): HA 4.581 4.581 5.152 -0.571 RESID 39 (V): C 175.175 175.175 174.345 0.830 RESID 39 (V): CA 61.250 61.250 58.720 2.530 RESID 39 (V): CB 35.850 35.850 35.950 -0.100 RESID 39 (V): H 9.533 9.533 9.076 0.457 RESID 40 (D): N 128.451 128.451 123.350 5.101 RESID 40 (D): HA 5.218 5.218 5.479 -0.261 RESID 40 (D): C 175.157 175.157 174.785 0.372 RESID 40 (D): CA 55.310 55.310 53.556 1.754 RESID 40 (D): CB 42.500 42.500 43.655 -1.155 RESID 40 (D): H 9.165 9.165 8.783 0.382 RESID 41 (M): N 120.544 120.544 124.242 -3.698 RESID 41 (M): HA 5.467 5.467 5.550 -0.083 RESID 41 (M): C 173.590 173.590 173.911 -0.321 RESID 41 (M): CA 54.610 54.610 54.262 0.348 RESID 41 (M): CB 37.490 37.490 37.557 -0.067 RESID 41 (M): H 8.756 8.756 9.255 -0.499 RESID 42 (E): N 125.740 125.740 127.371 -1.631 RESID 42 (E): HA 5.010 5.010 5.298 -0.288 RESID 42 (E): C 177.323 177.323 176.719 0.604 RESID 42 (E): CA 54.480 54.480 53.941 0.539 RESID 42 (E): CB 32.260 32.260 33.855 -1.595 RESID 42 (E): H 8.706 8.706 8.589 0.117 RESID 43 (G): N 111.314 111.314 112.392 -1.078 RESID 43 (G): C 174.121 174.121 173.694 0.427 RESID 43 (G): CA 45.390 45.390 45.218 0.172 RESID 43 (G): H 8.917 8.917 8.839 0.078 RESID 44 (A): N 128.665 128.665 127.285 1.380 RESID 44 (A): CA 51.060 51.060 50.196 0.864 RESID 44 (A): CB 18.470 18.470 18.760 -0.290 RESID 44 (A): H 8.918 8.918 8.661 0.257 RESID 45 (P): HA 4.300 4.300 4.119 0.181 RESID 45 (P): C 177.598 177.598 177.382 0.216 RESID 45 (P): CA 63.410 63.410 64.662 -1.252 RESID 45 (P): CB 31.790 31.790 31.123 0.667 RESID 46 (G): N 111.319 111.319 113.437 -2.118 RESID 46 (G): C 174.290 174.290 174.708 -0.418 RESID 46 (G): CA 45.910 45.910 45.226 0.684 RESID 46 (G): H 9.449 9.449 9.311 0.138 RESID 47 (T): N 107.981 107.981 112.069 -4.088 RESID 47 (T): HA 4.801 4.801 4.595 0.206 RESID 47 (T): C 176.158 176.158 176.009 0.149 RESID 47 (T): CA 60.380 60.380 59.926 0.454 RESID 47 (T): CB 73.420 73.420 71.254 2.166 RESID 47 (T): H 7.426 7.426 7.535 -0.109 RESID 48 (L): N 119.132 119.132 119.917 -0.785 RESID 48 (L): HA 4.057 4.057 4.044 0.013 RESID 48 (L): C 175.907 175.907 177.058 -1.151 RESID 48 (L): CA 56.490 56.490 56.215 0.275 RESID 48 (L): CB 41.620 41.620 41.525 0.095 RESID 48 (L): H 8.966 8.966 8.715 0.251 RESID 49 (Y): N 113.649 113.649 114.149 -0.500 RESID 49 (Y): HA 4.825 4.825 4.832 -0.007 RESID 49 (Y): C 174.634 174.634 175.440 -0.806 RESID 49 (Y): CA 56.110 56.110 56.290 -0.180 RESID 49 (Y): CB 38.390 38.390 38.749 -0.360 RESID 49 (Y): H 7.205 7.205 7.459 -0.254 RESID 50 (E): N 122.006 122.006 122.362 -0.356 RESID 50 (E): HA 3.477 3.477 4.014 -0.537 RESID 50 (E): C 177.182 177.182 177.723 -0.541 RESID 50 (E): CA 58.100 58.100 58.124 -0.024 RESID 50 (E): CB 30.040 30.040 28.678 1.362 RESID 50 (E): H 6.934 6.934 7.571 -0.637 RESID 51 (G): N 115.165 115.165 115.599 -0.434 RESID 51 (G): C 173.997 173.997 173.889 0.108 RESID 51 (G): CA 45.500 45.500 44.771 0.729 RESID 51 (G): H 8.752 8.752 8.649 0.103 RESID 52 (E): N 120.251 120.251 122.261 -2.010 RESID 52 (E): HA 3.970 3.970 4.201 -0.231 RESID 52 (E): CA 56.440 56.440 56.181 0.259 RESID 52 (E): CB 32.700 32.700 30.607 2.093 RESID 52 (E): H 7.900 7.900 8.210 -0.310 RESID 53 (K): N 120.435 120.435 124.069 -3.634 RESID 53 (K): HA 4.686 4.686 5.289 -0.603 RESID 53 (K): C 175.285 175.285 175.658 -0.373 RESID 53 (K): CA 55.380 55.380 54.586 0.794 RESID 53 (K): CB 34.060 34.060 35.060 -1.000 RESID 53 (K): H 8.046 8.046 8.164 -0.118 RESID 54 (F): N 122.724 122.724 120.429 2.295 RESID 54 (F): HA 5.520 5.520 4.923 0.597 RESID 54 (F): C 175.151 175.151 174.353 0.798 RESID 54 (F): CA 54.690 54.690 56.614 -1.924 RESID 54 (F): CB 43.600 43.600 42.710 0.890 RESID 54 (F): H 9.082 9.082 8.870 0.212 RESID 55 (Q): N 121.971 121.971 119.671 2.300 RESID 55 (Q): HA 5.351 5.351 5.542 -0.191 RESID 55 (Q): C 173.802 173.802 175.132 -1.330 RESID 55 (Q): CA 56.200 56.200 54.717 1.483 RESID 55 (Q): CB 34.320 34.320 32.149 2.171 RESID 55 (Q): H 10.001 10.001 9.056 0.945 RESID 56 (L): N 124.898 124.898 121.950 2.948 RESID 56 (L): HA 4.692 4.692 4.963 -0.271 RESID 56 (L): C 174.265 174.265 174.844 -0.579 RESID 56 (L): CA 53.420 53.420 53.986 -0.566 RESID 56 (L): CB 46.690 46.690 45.383 1.307 RESID 56 (L): H 9.573 9.573 9.013 0.560 RESID 57 (L): N 124.234 124.234 122.424 1.810 RESID 57 (L): HA 5.170 5.170 5.196 -0.026 RESID 57 (L): C 174.551 174.551 174.549 0.002 RESID 57 (L): CA 53.670 53.670 53.122 0.548 RESID 57 (L): CB 45.520 45.520 44.682 0.838 RESID 57 (L): H 8.890 8.890 8.721 0.169 RESID 58 (F): N 124.003 124.003 126.813 -2.810 RESID 58 (F): HA 4.750 4.750 5.062 -0.312 RESID 58 (F): C 174.407 174.407 174.651 -0.244 RESID 58 (F): CA 56.000 56.000 55.477 0.523 RESID 58 (F): CB 42.940 42.940 39.906 3.034 RESID 58 (F): H 9.134 9.134 8.935 0.199 RESID 59 (K): N 120.089 120.089 124.354 -4.265 RESID 59 (K): HA 4.883 4.883 4.418 0.465 RESID 59 (K): C 175.192 175.192 174.858 0.334 RESID 59 (K): CA 54.820 54.820 55.819 -0.999 RESID 59 (K): CB 35.530 35.530 33.475 2.055 RESID 59 (K): H 8.732 8.732 8.208 0.524 RESID 60 (F): N 123.988 123.988 126.726 -2.738 RESID 60 (F): HA 4.304 4.304 4.675 -0.371 RESID 60 (F): C 174.636 174.636 174.586 0.050 RESID 60 (F): CA 57.250 57.250 56.998 0.252 RESID 60 (F): CB 41.160 41.160 40.827 0.333 RESID 60 (F): H 8.649 8.649 8.817 -0.168 RESID 61 (S): N 117.599 117.599 117.985 -0.386 RESID 61 (S): C 174.771 174.771 174.841 -0.070 RESID 61 (S): CA 57.130 57.130 57.319 -0.189 RESID 61 (S): CB 66.030 66.030 64.798 1.232 RESID 61 (S): H 8.066 8.066 8.447 -0.381 RESID 62 (S): N 119.994 119.994 115.641 4.353 RESID 62 (S): CA 61.650 61.650 60.446 1.204 RESID 62 (S): H 8.265 8.265 8.681 -0.416 RESID 63 (R): HA 4.450 4.450 4.423 0.027 RESID 63 (R): C 175.086 175.086 174.822 0.264 RESID 63 (R): CA 57.670 57.670 55.306 2.364 RESID 63 (R): CB 30.050 30.050 28.849 1.200 RESID 64 (Y): N 120.957 120.957 123.892 -2.935 RESID 64 (Y): CA 59.680 59.680 55.988 3.692 RESID 64 (Y): CB 38.720 38.720 41.504 -2.784 RESID 64 (Y): H 7.471 7.471 8.255 -0.784 RESID 65 (P): HA 3.670 3.670 4.424 -0.754 RESID 65 (P): C 174.345 174.345 175.357 -1.012 RESID 65 (P): CA 63.460 63.460 62.123 1.337 RESID 65 (P): CB 33.370 33.370 30.202 3.168 RESID 66 (F): N 126.070 126.070 122.065 4.005 RESID 66 (F): HA 4.243 4.243 4.357 -0.114 RESID 66 (F): C 175.867 175.867 175.317 0.550 RESID 66 (F): CA 61.080 61.080 60.631 0.449 RESID 66 (F): CB 38.010 38.010 39.777 -1.767 RESID 66 (F): H 8.630 8.630 8.198 0.432 RESID 67 (D): N 118.021 118.021 119.111 -1.090 RESID 67 (D): HA 3.959 3.959 4.773 -0.814 RESID 67 (D): CA 5.630 5.630 53.592 -47.962 RESID 67 (D): CB 34.840 34.840 42.868 -8.028 RESID 67 (D): H 7.126 7.126 8.219 -1.093 RESID 68 (S): N 120.730 120.730 116.032 4.698 RESID 68 (S): CA 55.750 55.750 55.191 0.559 RESID 68 (S): CB 61.900 61.900 62.234 -0.334 RESID 68 (S): H 8.091 8.091 7.948 0.143 RESID 69 (P): HA 4.356 4.356 4.234 0.122 RESID 69 (P): CA 62.080 62.080 62.033 0.047 RESID 69 (P): CB 32.710 32.710 32.398 0.312 RESID 70 (Q): N 119.493 119.493 120.205 -0.712 RESID 70 (Q): CA 55.070 55.070 55.545 -0.475 RESID 70 (Q): CB 30.490 30.490 29.185 1.305 RESID 70 (Q): H 8.049 8.049 8.094 -0.045 RESID 71 (V): HA 4.400 4.400 4.671 -0.271 RESID 71 (V): CA 59.810 59.810 61.109 -1.299 RESID 71 (V): CB 32.840 32.840 32.442 0.398 RESID 72 (M): N 120.767 120.767 123.639 -2.872 RESID 72 (M): HA 4.731 4.731 5.329 -0.598 RESID 72 (M): C 174.779 174.779 173.781 0.998 RESID 72 (M): CA 54.390 54.390 54.208 0.182 RESID 72 (M): CB 36.140 36.140 37.106 -0.966 RESID 72 (M): H 8.245 8.245 8.161 0.084 RESID 73 (F): N 120.458 120.458 115.130 5.328 RESID 73 (F): HA 5.214 5.214 5.664 -0.450 RESID 73 (F): C 175.404 175.404 173.480 1.924 RESID 73 (F): CA 59.580 59.580 55.958 3.622 RESID 73 (F): CB 40.620 40.620 42.196 -1.575 RESID 73 (F): H 9.193 9.193 8.606 0.587 RESID 74 (T): N 113.842 113.842 113.362 0.480 RESID 74 (T): HA 4.777 4.777 4.700 0.077 RESID 74 (T): C 173.551 173.551 173.269 0.282 RESID 74 (T): CA 59.580 59.580 60.494 -0.914 RESID 74 (T): CB 71.300 71.300 71.183 0.117 RESID 74 (T): H 8.894 8.894 8.974 -0.080 RESID 75 (G): N 109.259 109.259 111.805 -2.546 RESID 75 (G): C 173.980 173.980 173.257 0.723 RESID 75 (G): CA 44.710 44.710 45.527 -0.817 RESID 75 (G): H 8.058 8.058 8.198 -0.140 RESID 76 (E): N 116.661 116.661 119.563 -2.902 RESID 76 (E): HA 4.141 4.141 4.342 -0.201 RESID 76 (E): C 176.624 176.624 175.834 0.790 RESID 76 (E): CA 58.040 58.040 56.951 1.089 RESID 76 (E): CB 30.910 30.910 30.053 0.857 RESID 76 (E): H 8.356 8.356 8.651 -0.295 RESID 77 (N): N 118.469 118.469 117.300 1.169 RESID 77 (N): HA 5.110 5.110 4.876 0.234 RESID 77 (N): C 176.525 176.525 174.033 2.492 RESID 77 (N): CA 52.240 52.240 52.784 -0.544 RESID 77 (N): CB 39.710 39.710 39.233 0.478 RESID 77 (N): H 8.614 8.614 8.074 0.540 RESID 78 (I): N 117.605 117.605 125.200 -7.595 RESID 78 (I): CA 59.390 59.390 57.694 1.696 RESID 78 (I): CB 41.640 41.640 36.808 4.832 RESID 78 (I): H 7.736 7.736 8.360 -0.624 RESID 79 (P): C 176.134 176.134 176.175 -0.041 RESID 79 (P): CA 62.830 62.830 62.193 0.637 RESID 79 (P): CB 31.160 31.160 32.661 -1.501 RESID 80 (V): N 123.378 123.378 122.265 1.113 RESID 80 (V): CA 62.830 62.830 62.893 -0.063 RESID 80 (V): CB 29.920 29.920 31.926 -2.006 RESID 80 (V): H 8.297 8.297 8.485 -0.188 RESID 82 (P): C 176.169 176.169 176.717 -0.548 RESID 82 (P): CA 64.710 64.710 64.675 0.035 RESID 82 (P): CB 31.670 31.670 31.706 -0.035 RESID 83 (H): N 121.199 121.199 112.911 8.288 RESID 83 (H): HA 4.841 4.841 4.987 -0.146 RESID 83 (H): C 173.457 173.457 173.803 -0.346 RESID 83 (H): CA 54.680 54.680 55.261 -0.581 RESID 83 (H): CB 31.230 31.230 30.822 0.408 RESID 83 (H): H 10.996 10.996 8.695 2.301 RESID 84 (V): N 121.050 121.050 121.616 -0.566 RESID 84 (V): HA 4.777 4.777 4.819 -0.042 RESID 84 (V): C 175.155 175.155 175.084 0.071 RESID 84 (V): CA 61.100 61.100 61.367 -0.267 RESID 84 (V): CB 34.110 34.110 33.703 0.407 RESID 84 (V): H 8.058 8.058 7.593 0.465 RESID 85 (Y): N 126.195 126.195 126.813 -0.618 RESID 85 (Y): HA 4.685 4.685 4.873 -0.188 RESID 85 (Y): C 179.268 179.268 177.333 1.935 RESID 85 (Y): CA 59.390 59.390 57.207 2.183 RESID 85 (Y): CB 41.270 41.270 40.562 0.708 RESID 85 (Y): H 9.136 9.136 8.862 0.274 RESID 86 (S): N 115.546 115.546 118.980 -3.434 RESID 86 (S): HA 3.935 3.935 4.271 -0.336 RESID 86 (S): C 174.309 174.309 175.640 -1.331 RESID 86 (S): CA 61.890 61.890 61.090 0.800 RESID 86 (S): CB 62.230 62.230 63.046 -0.816 RESID 86 (S): H 10.052 10.052 9.192 0.860 RESID 87 (N): N 116.470 116.470 118.494 -2.024 RESID 87 (N): C 175.624 175.624 175.587 0.037 RESID 87 (N): CA 52.340 52.340 53.534 -1.194 RESID 87 (N): CB 37.490 37.490 39.667 -2.177 RESID 87 (N): H 7.331 7.331 7.798 -0.467 RESID 88 (G): N 108.412 108.412 107.585 0.827 RESID 88 (G): C 174.247 174.247 173.449 0.798 RESID 88 (G): CA 45.910 45.910 44.832 1.078 RESID 88 (G): H 8.737 8.737 7.874 0.863 RESID 89 (H): N 119.508 119.508 121.386 -1.878 RESID 89 (H): CA 56.300 56.300 56.953 -0.652 RESID 89 (H): CB 31.860 31.860 30.142 1.718 RESID 89 (H): H 7.494 7.494 7.885 -0.391 RESID 90 (I): HA 4.414 4.414 4.567 -0.153 RESID 90 (I): C 174.510 174.510 175.132 -0.622 RESID 90 (I): CA 58.320 58.320 60.265 -1.945 RESID 90 (I): CB 39.280 39.280 38.952 0.328 RESID 91 (C): N 123.587 123.587 128.379 -4.792 RESID 91 (C): CA 63.580 63.580 57.669 5.911 RESID 91 (C): CB 33.390 33.390 26.297 7.093 RESID 91 (C): H 7.304 7.304 8.750 -1.446 RESID 92 (L): HA 4.670 4.670 4.497 0.173 RESID 92 (L): C 175.822 175.822 177.740 -1.918 RESID 92 (L): CA 59.460 59.460 53.466 5.994 RESID 92 (L): CB 41.420 41.420 45.470 -4.050 RESID 93 (S): N 111.707 111.707 118.297 -6.590 RESID 93 (S): HA 4.331 4.331 4.312 0.019 RESID 93 (S): C 177.433 177.433 176.066 1.367 RESID 93 (S): CA 62.150 62.150 60.956 1.194 RESID 93 (S): H 9.037 9.037 8.948 0.089 RESID 94 (I): N 118.993 118.993 115.917 3.076 RESID 94 (I): HA 173.538 173.538 3.930 169.608 RESID 94 (I): CA 64.310 64.310 62.703 1.607 RESID 94 (I): CB 37.900 37.900 36.929 0.971 RESID 94 (I): H 7.859 7.859 7.773 0.086 RESID 95 (L): N 113.763 113.763 119.025 -5.262 RESID 95 (L): HA 4.652 4.652 4.567 0.085 RESID 95 (L): C 178.458 178.458 177.198 1.260 RESID 95 (L): CA 55.330 55.330 55.819 -0.489 RESID 95 (L): CB 42.080 42.080 42.180 -0.100 RESID 95 (L): H 7.351 7.351 7.950 -0.599 RESID 96 (T): N 109.929 109.929 111.446 -1.517 RESID 96 (T): HA 4.338 4.338 4.470 -0.132 RESID 96 (T): C 175.947 175.947 176.195 -0.248 RESID 96 (T): CA 60.960 60.960 61.849 -0.889 RESID 96 (T): CB 69.280 69.280 69.386 -0.106 RESID 96 (T): H 7.794 7.794 7.709 0.085 RESID 97 (E): N 123.314 123.314 122.188 1.126 RESID 97 (E): HA 4.317 4.317 4.088 0.229 RESID 97 (E): C 176.907 176.907 176.825 0.082 RESID 97 (E): CA 58.680 58.680 59.194 -0.513 RESID 97 (E): CB 30.790 30.790 29.235 1.555 RESID 97 (E): H 8.913 8.913 8.769 0.144 RESID 98 (D): N 116.420 116.420 116.907 -0.487 RESID 98 (D): CA 54.190 54.190 54.274 -0.084 RESID 98 (D): CB 41.500 41.500 41.285 0.215 RESID 98 (D): H 8.124 8.124 8.149 -0.025 RESID 99 (W): HA 4.420 4.420 4.567 -0.147 RESID 99 (W): C 176.495 176.495 175.655 0.840 RESID 99 (W): CA 59.430 59.430 59.013 0.417 RESID 99 (W): CB 29.580 29.580 29.769 -0.189 RESID 100 (S): N 120.993 120.993 122.079 -1.086 RESID 100 (S): CA 55.370 55.370 54.414 0.956 RESID 100 (S): CB 64.860 64.860 63.934 0.926 RESID 100 (S): H 5.703 5.703 7.984 -2.281 RESID 101 (P): HA 4.193 4.193 4.073 0.120 RESID 101 (P): C 175.227 175.227 176.215 -0.988 RESID 101 (P): CA 63.700 63.700 63.825 -0.126 RESID 101 (P): CB 31.420 31.420 31.668 -0.248 RESID 102 (A): N 118.668 118.668 120.256 -1.588 RESID 102 (A): HA 4.094 4.094 4.185 -0.091 RESID 102 (A): C 178.797 178.797 177.880 0.917 RESID 102 (A): CA 52.830 52.830 52.111 0.719 RESID 102 (A): CB 19.010 19.010 19.084 -0.073 RESID 102 (A): H 7.290 7.290 7.227 0.063 RESID 103 (L): N 119.365 119.365 119.516 -0.151 RESID 103 (L): CA 54.210 54.210 54.372 -0.162 RESID 103 (L): CB 41.710 41.710 42.741 -1.031 RESID 103 (L): H 7.263 7.263 6.951 0.312 RESID 104 (S): HA 4.381 4.381 4.832 -0.451 RESID 104 (S): C 175.278 175.278 175.804 -0.526 RESID 104 (S): CA 56.500 56.500 56.737 -0.237 RESID 104 (S): CB 66.770 66.770 66.154 0.616 RESID 105 (V): N 123.025 123.025 122.060 0.965 RESID 105 (V): HA 3.612 3.612 3.677 -0.065 RESID 105 (V): C 179.053 179.053 177.522 1.531 RESID 105 (V): CA 68.070 68.070 66.875 1.195 RESID 105 (V): CB 31.620 31.620 31.695 -0.075 RESID 105 (V): H 9.841 9.841 9.598 0.243 RESID 106 (Q): N 121.218 121.218 120.015 1.203 RESID 106 (Q): HA 3.855 3.855 3.920 -0.065 RESID 106 (Q): C 177.698 177.698 178.285 -0.587 RESID 106 (Q): CA 61.130 61.130 59.740 1.390 RESID 106 (Q): CB 28.230 28.230 28.451 -0.221 RESID 106 (Q): H 9.109 9.109 8.173 0.936 RESID 107 (S): N 115.531 115.531 116.334 -0.803 RESID 107 (S): C 177.828 177.828 176.844 0.984 RESID 107 (S): CA 62.500 62.500 62.485 0.015 RESID 107 (S): CB 62.670 62.670 62.800 -0.130 RESID 107 (S): H 8.209 8.209 8.164 0.045 RESID 108 (V): N 123.756 123.756 122.380 1.376 RESID 108 (V): HA 3.661 3.661 3.710 -0.049 RESID 108 (V): C 178.087 178.087 177.688 0.399 RESID 108 (V): CA 66.970 66.970 66.608 0.362 RESID 108 (V): CB 31.710 31.710 31.656 0.054 RESID 108 (V): H 8.256 8.256 7.744 0.512 RESID 109 (C): N 118.175 118.175 117.998 0.177 RESID 109 (C): HA 3.935 3.935 4.242 -0.307 RESID 109 (C): C 176.918 176.918 176.939 -0.021 RESID 109 (C): CA 65.890 65.890 64.537 1.353 RESID 109 (C): CB 27.800 27.800 26.746 1.054 RESID 109 (C): H 8.781 8.781 8.429 0.352 RESID 110 (L): N 118.491 118.491 120.548 -2.057 RESID 110 (L): HA 4.110 4.110 4.027 0.083 RESID 110 (L): C 180.150 180.150 179.119 1.031 RESID 110 (L): CA 58.480 58.480 57.902 0.578 RESID 110 (L): CB 41.010 41.010 41.468 -0.458 RESID 110 (L): H 8.543 8.543 8.574 -0.031 RESID 111 (S): N 117.917 117.917 116.578 1.339 RESID 111 (S): C 177.009 177.009 176.721 0.288 RESID 111 (S): CA 63.050 63.050 62.732 0.318 RESID 111 (S): CB 62.980 62.980 62.748 0.232 RESID 111 (S): H 8.181 8.181 8.236 -0.055 RESID 112 (I): N 124.764 124.764 122.889 1.875 RESID 112 (I): HA 3.673 3.673 3.618 0.055 RESID 112 (I): C 177.441 177.441 177.646 -0.205 RESID 112 (I): CA 65.430 65.430 65.676 -0.246 RESID 112 (I): CB 37.950 37.950 37.874 0.076 RESID 112 (I): H 8.249 8.249 7.917 0.332 RESID 113 (I): N 121.123 121.123 120.897 0.226 RESID 113 (I): HA 3.596 3.596 3.561 0.035 RESID 113 (I): C 179.525 179.525 178.548 0.977 RESID 113 (I): CA 66.260 66.260 65.621 0.639 RESID 113 (I): CB 38.780 38.780 37.674 1.106 RESID 113 (I): H 8.415 8.415 8.118 0.297 RESID 114 (S): N 115.247 115.247 115.560 -0.313 RESID 114 (S): HA 4.300 4.300 4.139 0.161 RESID 114 (S): C 176.915 176.915 176.321 0.594 RESID 114 (S): CA 61.510 61.510 62.207 -0.697 RESID 114 (S): CB 62.990 62.990 62.815 0.175 RESID 114 (S): H 8.241 8.241 8.327 -0.086 RESID 115 (M): N 122.921 122.921 123.443 -0.522 RESID 115 (M): C 179.552 179.552 178.029 1.523 RESID 115 (M): CA 59.030 59.030 59.284 -0.254 RESID 115 (M): CB 33.040 33.040 32.496 0.544 RESID 115 (M): H 8.216 8.216 8.037 0.179 RESID 116 (L): N 120.553 120.553 118.620 1.933 RESID 116 (L): HA 4.077 4.077 3.902 0.175 RESID 116 (L): C 179.264 179.264 179.455 -0.191 RESID 116 (L): CA 58.770 58.770 57.122 1.648 RESID 116 (L): CB 40.630 40.630 41.413 -0.783 RESID 116 (L): H 7.981 7.981 7.802 0.179 RESID 117 (S): N 114.100 114.100 114.226 -0.126 RESID 117 (S): HA 4.342 4.342 4.340 0.002 RESID 117 (S): C 175.042 175.042 175.197 -0.155 RESID 117 (S): CA 61.700 61.700 61.351 0.349 RESID 117 (S): CB 63.120 63.120 63.539 -0.419 RESID 117 (S): H 8.467 8.467 8.123 0.344 RESID 118 (S): N 113.628 113.628 116.853 -3.225 RESID 118 (S): HA 4.485 4.485 4.732 -0.247 RESID 118 (S): C 174.142 174.142 173.512 0.630 RESID 118 (S): CA 59.000 59.000 56.761 2.239 RESID 118 (S): CB 64.040 64.040 63.248 0.792 RESID 118 (S): H 8.037 8.037 8.080 -0.043 RESID 119 (C): N 122.293 122.293 125.336 -3.043 RESID 119 (C): CA 59.190 59.190 59.668 -0.478 RESID 119 (C): CB 28.270 28.270 28.905 -0.635 RESID 119 (C): H 7.250 7.250 8.552 -1.302 RESID 120 (K): HA 4.540 4.540 4.423 0.117 RESID 120 (K): C 176.345 176.345 175.869 0.476 RESID 120 (K): CA 65.050 65.050 55.712 9.338 RESID 120 (K): CB 33.550 33.550 33.847 -0.297 RESID 121 (E): N 120.936 120.936 119.184 1.752 RESID 121 (E): HA 4.229 4.229 4.433 -0.204 RESID 121 (E): C 174.053 174.053 175.162 -1.109 RESID 121 (E): CA 56.190 56.190 55.327 0.863 RESID 121 (E): CB 32.690 32.690 30.972 1.718 RESID 121 (E): H 7.700 7.700 8.131 -0.431 RESID 122 (K): N 127.472 127.472 121.751 5.721 RESID 122 (K): HA 3.862 3.862 4.323 -0.461 RESID 122 (K): C 174.440 174.440 176.206 -1.766 RESID 122 (K): CA 58.280 58.280 56.325 1.956 RESID 122 (K): CB 32.410 32.410 32.828 -0.418 RESID 122 (K): H 8.890 8.890 8.418 0.472 RESID 123 (R): N 123.268 123.268 123.512 -0.244 RESID 123 (R): HA 4.270 4.270 4.492 -0.222 RESID 123 (R): C 172.653 172.653 175.879 -3.226 RESID 123 (R): CA 54.580 54.580 55.496 -0.916 RESID 123 (R): CB 32.230 32.230 32.069 0.161 RESID 123 (R): H 6.841 6.841 8.468 -1.627 RESID 124 (R): N 116.787 116.787 125.147 -8.360 RESID 124 (R): CA 54.710 54.710 54.734 -0.025 RESID 124 (R): CB 29.080 29.080 29.831 -0.751 RESID 124 (R): H 8.044 8.044 8.424 -0.380 RESID 126 (P): CA 64.800 64.800 63.831 0.969 RESID 126 (P): CB 31.780 31.780 32.342 -0.562 RESID 127 (D): N 115.165 115.165 120.189 -5.024 RESID 127 (D): HA 5.124 5.124 4.748 0.376 RESID 127 (D): C 172.871 172.871 176.022 -3.151 RESID 127 (D): CA 52.670 52.670 53.770 -1.100 RESID 127 (D): CB 39.140 39.140 41.161 -2.022 RESID 127 (D): H 8.711 8.711 8.020 0.691 RESID 128 (N): N 127.858 127.858 121.898 5.960 RESID 128 (N): CA 56.480 56.480 55.342 1.138 RESID 128 (N): CB 38.560 38.560 38.677 -0.117 RESID 128 (N): H 8.502 8.502 8.886 -0.384 RESID 129 (S): C 176.346 176.346 176.239 0.107 RESID 129 (S): CA 62.330 62.330 61.231 1.099 RESID 130 (F): N 121.897 121.897 124.540 -2.643 RESID 130 (F): HA 4.120 4.120 4.057 0.063 RESID 130 (F): C 177.740 177.740 176.471 1.269 RESID 130 (F): CA 60.960 60.960 62.032 -1.073 RESID 130 (F): CB 39.760 39.760 38.790 0.970 RESID 130 (F): H 8.022 8.022 8.264 -0.241 RESID 131 (Y): N 122.173 122.173 117.031 5.142 RESID 131 (Y): HA 3.746 3.746 4.316 -0.570 RESID 131 (Y): C 178.140 178.140 178.330 -0.190 RESID 131 (Y): CA 62.290 62.290 60.706 1.584 RESID 131 (Y): CB 39.540 39.540 38.479 1.061 RESID 131 (Y): H 8.871 8.871 7.835 1.036 RESID 132 (V): N 116.993 116.993 119.342 -2.349 RESID 132 (V): C 178.082 178.082 177.288 0.794 RESID 132 (V): CA 66.330 66.330 65.496 0.834 RESID 132 (V): CB 31.450 31.450 31.688 -0.238 RESID 132 (V): H 8.551 8.551 7.480 1.071 RESID 133 (R): N 118.860 118.860 118.017 0.843 RESID 133 (R): CA 58.980 58.980 57.849 1.131 RESID 133 (R): CB 30.250 30.250 30.573 -0.323 RESID 133 (R): H 7.545 7.545 8.017 -0.472 RESID 134 (T): CA 62.280 62.280 61.459 0.821 RESID 134 (T): CB 69.790 69.790 69.742 0.048 RESID 135 (C): N 125.959 125.959 119.211 6.748 RESID 135 (C): CA 59.760 59.760 58.693 1.067 RESID 135 (C): CB 39.010 39.010 29.294 9.716 RESID 135 (C): H 7.881 7.881 8.271 -0.390 RESID 136 (N): HA 4.010 4.010 4.785 -0.775 RESID 136 (N): C 177.768 177.768 175.171 2.597 RESID 136 (N): CA 54.160 54.160 53.002 1.158 RESID 136 (N): CB 38.470 38.470 39.248 -0.778 RESID 137 (K): N 119.224 119.224 121.667 -2.443 RESID 137 (K): HA 4.196 4.196 4.323 -0.127 RESID 137 (K): C 176.185 176.185 175.627 0.558 RESID 137 (K): CA 56.980 56.980 56.828 0.152 RESID 137 (K): CB 32.870 32.870 32.906 -0.036 RESID 137 (K): H 7.678 7.678 8.512 -0.834 RESID 138 (N): N 117.174 117.174 123.414 -6.240 RESID 138 (N): CA 51.530 51.530 52.085 -0.555 RESID 138 (N): CB 38.940 38.940 38.953 -0.013 RESID 138 (N): H 7.969 7.969 8.717 -0.748 RESID 139 (P): HA 4.398 4.398 4.717 -0.319 RESID 139 (P): C 177.335 177.335 176.512 0.823 RESID 139 (P): CA 63.850 63.850 62.890 0.960 RESID 139 (P): CB 32.110 32.110 32.830 -0.720 RESID 140 (K): N 118.218 118.218 119.308 -1.090 RESID 140 (K): HA 32.650 32.650 4.386 28.264 RESID 140 (K): C 176.564 176.564 176.475 0.089 RESID 140 (K): CA 56.990 56.990 56.277 0.713 RESID 140 (K): H 8.108 8.108 8.515 -0.407 RESID 141 (K): N 119.276 119.276 120.719 -1.443 RESID 141 (K): C 177.924 177.924 175.754 2.170 RESID 141 (K): CA 56.100 56.100 55.645 0.455 RESID 141 (K): CB 29.780 29.780 33.789 -4.009 RESID 141 (K): H 8.135 8.135 7.635 0.500 RESID 142 (T): N 115.380 115.380 118.160 -2.780 RESID 142 (T): CA 61.850 61.850 61.928 -0.078 RESID 142 (T): CB 69.660 69.660 70.079 -0.419 RESID 142 (T): H 8.030 8.030 8.314 -0.284 RESID 143 (K): C 178.955 178.955 174.433 4.522 RESID 144 (W): N 120.470 120.470 123.270 -2.800 RESID 144 (W): C 176.557 176.557 174.909 1.648 RESID 144 (W): CA 57.870 57.870 56.664 1.206 RESID 144 (W): CB 33.000 33.000 29.778 3.222 RESID 144 (W): H 8.094 8.094 7.961 0.133 RESID 145 (W): N 120.330 120.330 125.567 -5.237 RESID 145 (W): CA 57.120 57.120 55.414 1.706 RESID 145 (W): CB 32.850 32.850 31.058 1.792 RESID 145 (W): H 8.488 8.488 7.542 0.946 RESID 146 (Y): C 174.706 174.706 175.496 -0.790 RESID 146 (Y): CA 57.430 57.430 56.556 0.874 RESID 146 (Y): CB 38.740 38.740 38.107 0.633 RESID 147 (H): N 121.604 121.604 121.196 0.408 RESID 147 (H): HA 4.186 4.186 4.816 -0.630 RESID 147 (H): C 176.874 176.874 174.707 2.167 RESID 147 (H): CA 56.240 56.240 56.868 -0.628 RESID 147 (H): CB 31.200 31.200 27.788 3.412 RESID 147 (H): H 7.886 7.886 8.249 -0.363 RESID 148 (D): N 122.629 122.629 121.305 1.324 RESID 148 (D): HA 4.544 4.544 4.751 -0.207 RESID 148 (D): C 175.661 175.661 176.865 -1.204 RESID 148 (D): CA 54.180 54.180 56.052 -1.872 RESID 148 (D): CB 41.680 41.680 41.594 0.086 RESID 148 (D): H 8.109 8.109 8.157 -0.048 RESID 149 (D): N 121.321 121.321 118.120 3.201 RESID 149 (D): HA 4.654 4.654 4.822 -0.168 RESID 149 (D): C 176.551 176.551 176.317 0.234 RESID 149 (D): CA 54.610 54.610 54.481 0.129 RESID 149 (D): CB 41.360 41.360 41.286 0.074 RESID 149 (D): H 8.395 8.395 8.874 -0.479 RESID 150 (T): N 113.450 113.450 112.615 0.835 RESID 150 (T): HA 4.296 4.296 4.266 0.030 RESID 150 (T): C 173.994 173.994 174.042 -0.048 RESID 150 (T): CA 62.310 62.310 61.216 1.094 RESID 150 (T): CB 69.870 69.870 69.780 0.090 RESID 150 (T): H 8.259 8.259 7.807 0.452 N HA C CA CB H RESID 7 (R): -0.536 0.114 -0.530 -0.562 -1.676 0.612 RESID 8 (L): -0.375 0.234 -0.171 0.514 0.799 0.776 RESID 9 (Q): -0.891 -0.078 -0.192 0.871 0.373 -0.234 RESID 10 (K): -0.903 0.079 1.176 -0.259 0.123 -0.723 RESID 11 (E): -0.223 0.064 -0.166 1.628 0.824 0.508 RESID 12 (L): 1.771 ----- -0.108 0.270 -0.506 0.401 RESID 13 (L): 0.639 0.175 0.427 0.008 0.702 -0.412 RESID 14 (A): -1.808 0.142 -3.427 0.039 -0.296 -0.514 RESID 15 (L): 3.459 ----- ----- 1.598 0.699 -0.273 RESID 16 (Q): -1.242 -0.184 0.266 0.855 1.062 0.179 RESID 17 (N): -1.968 -0.009 0.302 0.041 0.563 0.235 RESID 18 (D): 1.488 ----- ----- 0.830 -0.800 0.222 RESID 21 (P): ----- -0.028 0.217 -0.340 -0.136 ----- RESID 22 (G): 0.085 ----- 0.712 0.762 ----- -0.173 RESID 23 (M): -1.468 0.055 0.676 1.162 -0.175 0.186 RESID 24 (T): -10.792 -0.046 0.038 -0.921 1.749 -0.542 RESID 25 (L): 0.259 -0.342 0.066 2.232 -2.356 0.632 RESID 26 (N): 8.233 ----- 0.989 2.067 -0.783 0.507 RESID 27 (E): -9.303 ----- ----- 1.983 ----- -0.821 RESID 30 (V): ----- ----- 1.158 -4.876 -3.038 ----- RESID 31 (Q): 7.181 ----- ----- 1.523 0.529 -0.756 RESID 34 (I): ----- 0.676 3.022 -6.085 4.844 ----- RESID 35 (T): -14.729 ----- ----- -3.016 0.858 -0.607 RESID 36 (Q): ----- 0.344 -1.262 0.570 -0.632 ----- RESID 37 (W): 1.150 0.430 -0.729 -1.219 0.477 0.011 RESID 38 (I): -1.125 0.073 ----- -0.825 -0.833 0.019 RESID 39 (V): 7.967 -0.571 0.830 2.530 -0.100 0.457 RESID 40 (D): 5.101 -0.261 0.372 1.754 -1.155 0.382 RESID 41 (M): -3.698 -0.083 -0.321 0.348 -0.067 -0.499 RESID 42 (E): -1.631 -0.288 0.604 0.539 -1.595 0.117 RESID 43 (G): -1.078 ----- 0.427 0.172 ----- 0.078 RESID 44 (A): 1.380 ----- ----- 0.864 -0.290 0.257 RESID 45 (P): ----- 0.181 0.216 -1.252 0.667 ----- RESID 46 (G): -2.118 ----- -0.418 0.684 ----- 0.138 RESID 47 (T): -4.088 0.206 0.149 0.454 2.166 -0.109 RESID 48 (L): -0.785 0.013 -1.151 0.275 0.095 0.251 RESID 49 (Y): -0.500 -0.007 -0.806 -0.180 -0.360 -0.254 RESID 50 (E): -0.356 -0.537 -0.541 -0.024 1.362 -0.637 RESID 51 (G): -0.434 ----- 0.108 0.729 ----- 0.103 RESID 52 (E): -2.010 -0.231 ----- 0.259 2.093 -0.310 RESID 53 (K): -3.634 -0.603 -0.373 0.794 -1.000 -0.118 RESID 54 (F): 2.295 0.597 0.798 -1.924 0.890 0.212 RESID 55 (Q): 2.300 -0.191 -1.330 1.483 2.171 0.945 RESID 56 (L): 2.948 -0.271 -0.579 -0.566 1.307 0.560 RESID 57 (L): 1.810 -0.026 0.002 0.548 0.838 0.169 RESID 58 (F): -2.810 -0.312 -0.244 0.523 3.034 0.199 RESID 59 (K): -4.265 0.465 0.334 -0.999 2.055 0.524 RESID 60 (F): -2.738 -0.371 0.050 0.252 0.333 -0.168 RESID 61 (S): -0.386 ----- -0.070 -0.189 1.232 -0.381 RESID 62 (S): 4.353 ----- ----- 1.204 ----- -0.416 RESID 63 (R): ----- 0.027 0.264 2.364 1.200 ----- RESID 64 (Y): -2.935 ----- ----- 3.692 -2.784 -0.784 RESID 65 (P): ----- -0.754 -1.012 1.337 3.168 ----- RESID 66 (F): 4.005 -0.114 0.550 0.449 -1.767 0.432 RESID 67 (D): -1.090 -0.814 ----- -47.962 -8.028 -1.093 RESID 68 (S): 4.698 ----- ----- 0.559 -0.334 0.143 RESID 69 (P): ----- 0.122 ----- 0.047 0.312 ----- RESID 70 (Q): -0.712 ----- ----- -0.475 1.305 -0.045 RESID 71 (V): ----- -0.271 ----- -1.299 0.398 ----- RESID 72 (M): -2.872 -0.598 0.998 0.182 -0.966 0.084 RESID 73 (F): 5.328 -0.450 1.924 3.622 -1.575 0.587 RESID 74 (T): 0.480 0.077 0.282 -0.914 0.117 -0.080 RESID 75 (G): -2.546 ----- 0.723 -0.817 ----- -0.140 RESID 76 (E): -2.902 -0.201 0.790 1.089 0.857 -0.295 RESID 77 (N): 1.169 0.234 2.492 -0.544 0.478 0.540 RESID 78 (I): -7.595 ----- ----- 1.696 4.832 -0.624 RESID 79 (P): ----- ----- -0.041 0.637 -1.501 ----- RESID 80 (V): 1.113 ----- ----- -0.063 -2.006 -0.188 RESID 82 (P): ----- ----- -0.548 0.035 -0.035 ----- RESID 83 (H): 8.288 -0.146 -0.346 -0.581 0.408 2.301 RESID 84 (V): -0.566 -0.042 0.071 -0.267 0.407 0.465 RESID 85 (Y): -0.618 -0.188 1.935 2.183 0.708 0.274 RESID 86 (S): -3.434 -0.336 -1.331 0.800 -0.816 0.860 RESID 87 (N): -2.024 ----- 0.037 -1.194 -2.177 -0.467 RESID 88 (G): 0.827 ----- 0.798 1.078 ----- 0.863 RESID 89 (H): -1.878 ----- ----- -0.652 1.718 -0.391 RESID 90 (I): ----- -0.153 -0.622 -1.945 0.328 ----- RESID 91 (C): -4.792 ----- ----- 5.911 7.093 -1.446 RESID 92 (L): ----- 0.173 -1.918 5.994 -4.050 ----- RESID 93 (S): -6.590 0.019 1.367 1.194 ----- 0.089 RESID 94 (I): 3.076 169.608 ----- 1.607 0.971 0.086 RESID 95 (L): -5.262 0.085 1.260 -0.489 -0.100 -0.599 RESID 96 (T): -1.517 -0.132 -0.248 -0.889 -0.106 0.085 RESID 97 (E): 1.126 0.229 0.082 -0.513 1.555 0.144 RESID 98 (D): -0.487 ----- ----- -0.084 0.215 -0.025 RESID 99 (W): ----- -0.147 0.840 0.417 -0.189 ----- RESID 100 (S): -1.086 ----- ----- 0.956 0.926 -2.281 RESID 101 (P): ----- 0.120 -0.988 -0.126 -0.248 ----- RESID 102 (A): -1.588 -0.091 0.917 0.719 -0.073 0.063 RESID 103 (L): -0.151 ----- ----- -0.162 -1.031 0.312 RESID 104 (S): ----- -0.451 -0.526 -0.237 0.616 ----- RESID 105 (V): 0.965 -0.065 1.531 1.195 -0.075 0.243 RESID 106 (Q): 1.203 -0.065 -0.587 1.390 -0.221 0.936 RESID 107 (S): -0.803 ----- 0.984 0.015 -0.130 0.045 RESID 108 (V): 1.376 -0.049 0.399 0.362 0.054 0.512 RESID 109 (C): 0.177 -0.307 -0.021 1.353 1.054 0.352 RESID 110 (L): -2.057 0.083 1.031 0.578 -0.458 -0.031 RESID 111 (S): 1.339 ----- 0.288 0.318 0.232 -0.055 RESID 112 (I): 1.875 0.055 -0.205 -0.246 0.076 0.332 RESID 113 (I): 0.226 0.035 0.977 0.639 1.106 0.297 RESID 114 (S): -0.313 0.161 0.594 -0.697 0.175 -0.086 RESID 115 (M): -0.522 ----- 1.523 -0.254 0.544 0.179 RESID 116 (L): 1.933 0.175 -0.191 1.648 -0.783 0.179 RESID 117 (S): -0.126 0.002 -0.155 0.349 -0.419 0.344 RESID 118 (S): -3.225 -0.247 0.630 2.239 0.792 -0.043 RESID 119 (C): -3.043 ----- ----- -0.478 -0.635 -1.302 RESID 120 (K): ----- 0.117 0.476 9.338 -0.297 ----- RESID 121 (E): 1.752 -0.204 -1.109 0.863 1.718 -0.431 RESID 122 (K): 5.721 -0.461 -1.766 1.956 -0.418 0.472 RESID 123 (R): -0.244 -0.222 -3.226 -0.916 0.161 -1.627 RESID 124 (R): -8.360 ----- ----- -0.025 -0.751 -0.380 RESID 126 (P): ----- ----- ----- 0.969 -0.562 ----- RESID 127 (D): -5.024 0.376 -3.151 -1.100 -2.022 0.691 RESID 128 (N): 5.960 ----- ----- 1.138 -0.117 -0.384 RESID 129 (S): ----- ----- 0.107 1.099 ----- ----- RESID 130 (F): -2.643 0.063 1.269 -1.073 0.970 -0.241 RESID 131 (Y): 5.142 -0.570 -0.190 1.584 1.061 1.036 RESID 132 (V): -2.349 ----- 0.794 0.834 -0.238 1.071 RESID 133 (R): 0.843 ----- ----- 1.131 -0.323 -0.472 RESID 134 (T): ----- ----- ----- 0.821 0.048 ----- RESID 135 (C): 6.748 ----- ----- 1.067 9.716 -0.390 RESID 136 (N): ----- -0.775 2.597 1.158 -0.778 ----- RESID 137 (K): -2.443 -0.127 0.558 0.152 -0.036 -0.834 RESID 138 (N): -6.240 ----- ----- -0.555 -0.013 -0.748 RESID 139 (P): ----- -0.319 0.823 0.960 -0.720 ----- RESID 140 (K): -1.090 28.264 0.089 0.713 ----- -0.407 RESID 141 (K): -1.443 ----- 2.170 0.455 -4.009 0.500 RESID 142 (T): -2.780 ----- ----- -0.078 -0.419 -0.284 RESID 143 (K): ----- ----- 4.522 ----- ----- ----- RESID 144 (W): -2.800 ----- 1.648 1.206 3.222 0.133 RESID 145 (W): -5.237 ----- ----- 1.706 1.792 0.946 RESID 146 (Y): ----- ----- -0.790 0.874 0.633 ----- RESID 147 (H): 0.408 -0.630 2.167 -0.628 3.412 -0.363 RESID 148 (D): 1.324 -0.207 -1.204 -1.872 0.086 -0.048 RESID 149 (D): 3.201 -0.168 0.234 0.129 0.074 -0.479 RESID 150 (T): 0.835 0.030 -0.048 1.094 0.090 0.452 DATA CS_STAT_INFO N RMS: 3.722 ppm Count: 112 Average Difference: 0.480 +/- 3.707 ppm DATA CS_STAT_INFO HA RMS: 17.738 ppm Count: 94 Average Difference: -2.043 +/- 17.714 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 104 Average Difference: -0.184 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 4.448 ppm Count: 136 Average Difference: -0.109 +/- 4.463 ppm DATA CS_STAT_INFO CB RMS: 1.895 ppm Count: 125 Average Difference: -0.239 +/- 1.888 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 112 Average Difference: 0.003 +/- 0.601 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.306 -0.012 RESID 6 (K): C 176.970 176.970 179.161 -2.191 RESID 6 (K): CA 58.370 58.370 59.495 -1.125 RESID 6 (K): CB 32.480 32.480 32.325 0.155 RESID 7 (R): N 119.704 119.704 120.163 -0.459 RESID 7 (R): HA 4.198 4.198 4.134 0.064 RESID 7 (R): C 178.270 178.270 178.501 -0.231 RESID 7 (R): CA 59.030 59.030 58.498 0.532 RESID 7 (R): CB 28.560 28.560 29.620 -1.060 RESID 7 (R): H 8.599 8.599 7.913 0.686 RESID 8 (L): N 119.704 119.704 120.847 -1.143 RESID 8 (L): HA 4.090 4.090 4.105 -0.015 RESID 8 (L): C 178.980 178.980 178.611 0.369 RESID 8 (L): CA 58.290 58.290 58.158 0.132 RESID 8 (L): CB 42.060 42.060 41.613 0.447 RESID 8 (L): H 8.599 8.599 7.993 0.606 RESID 9 (Q): N 117.512 117.512 118.204 -0.692 RESID 9 (Q): HA 4.037 4.037 3.980 0.057 RESID 9 (Q): C 178.610 178.610 178.686 -0.076 RESID 9 (Q): CA 59.310 59.310 59.362 -0.052 RESID 9 (Q): CB 28.480 28.480 28.526 -0.046 RESID 9 (Q): H 8.066 8.066 8.397 -0.331 RESID 10 (K): N 119.556 119.556 119.865 -0.309 RESID 10 (K): HA 4.080 4.080 3.984 0.096 RESID 10 (K): C 180.040 180.040 179.157 0.883 RESID 10 (K): CA 59.680 59.680 59.785 -0.105 RESID 10 (K): CB 32.460 32.460 32.280 0.180 RESID 10 (K): H 7.678 7.678 8.251 -0.573 RESID 11 (E): N 120.347 120.347 120.311 0.036 RESID 11 (E): HA 4.176 4.176 4.179 -0.003 RESID 11 (E): C 178.770 178.770 178.749 0.021 RESID 11 (E): CA 61.040 61.040 59.007 2.033 RESID 11 (E): CB 30.660 30.660 29.482 1.178 RESID 11 (E): H 8.533 8.533 8.048 0.485 RESID 12 (L): N 123.285 123.285 121.733 1.552 RESID 12 (L): C 178.570 178.570 178.504 0.066 RESID 12 (L): CA 58.120 58.120 58.157 -0.037 RESID 12 (L): CB 41.080 41.080 41.798 -0.718 RESID 12 (L): H 8.685 8.685 8.319 0.367 RESID 13 (L): N 118.881 118.881 117.769 1.112 RESID 13 (L): HA 3.997 3.997 3.836 0.161 RESID 13 (L): C 179.260 179.260 178.697 0.563 RESID 13 (L): CA 57.900 57.900 57.781 0.119 RESID 13 (L): CB 41.890 41.890 41.214 0.676 RESID 13 (L): H 7.588 7.588 8.073 -0.485 RESID 14 (A): N 120.667 120.667 122.618 -1.951 RESID 14 (A): HA 4.190 4.190 3.997 0.193 RESID 14 (A): C 176.270 176.270 179.732 -3.462 RESID 14 (A): CA 55.190 55.190 55.231 -0.041 RESID 14 (A): CB 18.030 18.030 18.192 -0.162 RESID 14 (A): H 7.617 7.617 8.061 -0.444 RESID 15 (L): N 119.965 119.965 117.160 2.805 RESID 15 (L): CA 57.450 57.450 56.631 0.819 RESID 15 (L): CB 42.260 42.260 41.704 0.556 RESID 15 (L): H 7.726 7.726 7.828 -0.102 RESID 16 (Q): N 115.381 115.381 116.029 -0.648 RESID 16 (Q): HA 3.978 3.978 4.098 -0.120 RESID 16 (Q): C 177.950 177.950 177.727 0.223 RESID 16 (Q): CA 58.460 58.460 57.573 0.887 RESID 16 (Q): CB 29.790 29.790 28.787 1.003 RESID 16 (Q): H 8.028 8.028 7.938 0.090 RESID 17 (N): N 114.975 114.975 116.823 -1.848 RESID 17 (N): HA 4.630 4.630 4.650 -0.020 RESID 17 (N): C 175.303 175.303 174.933 0.370 RESID 17 (N): CA 54.880 54.880 54.737 0.143 RESID 17 (N): CB 39.850 39.850 39.381 0.469 RESID 17 (N): H 8.136 8.136 8.052 0.084 RESID 18 (D): N 119.698 119.698 118.350 1.348 RESID 18 (D): CA 52.460 52.460 51.664 0.795 RESID 18 (D): CB 41.510 41.510 42.440 -0.930 RESID 18 (D): H 8.218 8.218 8.116 0.102 RESID 21 (P): HA 4.315 4.315 4.346 -0.031 RESID 21 (P): C 177.867 177.867 177.921 -0.054 RESID 21 (P): CA 63.820 63.820 63.925 -0.105 RESID 21 (P): CB 31.570 31.570 31.975 -0.405 RESID 22 (G): N 111.293 111.293 112.550 -1.257 RESID 22 (G): C 174.342 174.342 173.344 0.998 RESID 22 (G): CA 45.990 45.990 45.128 0.862 RESID 22 (G): H 8.506 8.506 8.661 -0.155 RESID 23 (M): N 118.966 118.966 118.762 0.204 RESID 23 (M): HA 5.699 5.699 5.674 0.025 RESID 23 (M): C 175.386 175.386 174.208 1.178 RESID 23 (M): CA 55.270 55.270 54.813 0.457 RESID 23 (M): CB 35.890 35.890 36.633 -0.743 RESID 23 (M): H 8.017 8.017 7.838 0.179 RESID 24 (T): N 112.647 112.647 117.031 -4.384 RESID 24 (T): HA 4.596 4.596 4.651 -0.055 RESID 24 (T): C 173.407 173.407 172.402 1.005 RESID 24 (T): CA 60.850 60.850 60.734 0.116 RESID 24 (T): CB 72.360 72.360 72.338 0.022 RESID 24 (T): H 8.565 8.565 8.915 -0.350 RESID 25 (L): N 126.920 126.920 126.958 -0.038 RESID 25 (L): HA 4.296 4.296 4.744 -0.448 RESID 25 (L): C 175.624 175.624 174.982 0.642 RESID 25 (L): CA 56.170 56.170 53.654 2.516 RESID 25 (L): CB 42.710 42.710 43.572 -0.862 RESID 25 (L): H 9.189 9.189 8.474 0.715 RESID 26 (N): N 127.108 127.108 125.399 1.709 RESID 26 (N): C 173.783 173.783 173.779 0.004 RESID 26 (N): CA 54.100 54.100 52.520 1.580 RESID 26 (N): CB 40.370 40.370 41.194 -0.824 RESID 26 (N): H 9.000 9.000 9.054 -0.054 RESID 27 (E): N 108.990 108.990 122.355 -13.365 RESID 27 (E): CA 56.610 56.610 55.452 1.159 RESID 27 (E): H 7.631 7.631 8.492 -0.861 RESID 30 (V): C 177.011 177.011 176.034 0.977 RESID 30 (V): CA 55.230 55.230 61.664 -6.434 RESID 30 (V): CB 30.860 30.860 31.369 -0.509 RESID 31 (Q): N 125.960 125.960 127.126 -1.166 RESID 31 (Q): CA 58.430 58.430 59.171 -0.741 RESID 31 (Q): CB 29.130 29.130 28.909 0.221 RESID 31 (Q): H 7.880 7.880 8.521 -0.641 RESID 34 (I): HA 4.660 4.660 4.422 0.238 RESID 34 (I): C 178.642 178.642 174.722 3.920 RESID 34 (I): CA 54.970 54.970 61.647 -6.676 RESID 34 (I): CB 42.000 42.000 40.248 1.752 RESID 35 (T): N 110.980 110.980 118.456 -7.476 RESID 35 (T): CA 61.070 61.070 61.706 -0.637 RESID 35 (T): CB 69.090 69.090 69.515 -0.425 RESID 35 (T): H 7.825 7.825 8.363 -0.538 RESID 36 (Q): HA 5.624 5.624 5.149 0.475 RESID 36 (Q): C 174.178 174.178 174.558 -0.380 RESID 36 (Q): CA 55.090 55.090 54.218 0.872 RESID 36 (Q): CB 32.290 32.290 32.247 0.043 RESID 37 (W): N 123.942 123.942 121.104 2.838 RESID 37 (W): HA 5.576 5.576 4.944 0.632 RESID 37 (W): C 174.959 174.959 176.179 -1.220 RESID 37 (W): CA 53.630 53.630 54.246 -0.616 RESID 37 (W): CB 32.950 32.950 31.715 1.235 RESID 37 (W): H 9.242 9.242 8.757 0.485 RESID 38 (I): N 121.559 121.559 122.290 -0.731 RESID 38 (I): HA 5.279 5.279 4.887 0.392 RESID 38 (I): CA 59.430 59.430 60.851 -1.421 RESID 38 (I): CB 39.240 39.240 39.474 -0.234 RESID 38 (I): H 8.778 8.778 8.859 -0.081 RESID 39 (V): N 128.719 128.719 129.014 -0.295 RESID 39 (V): HA 4.581 4.581 4.901 -0.320 RESID 39 (V): C 175.175 175.175 174.775 0.400 RESID 39 (V): CA 61.250 61.250 60.765 0.485 RESID 39 (V): CB 35.850 35.850 34.347 1.503 RESID 39 (V): H 9.533 9.533 9.351 0.182 RESID 40 (D): N 128.451 128.451 128.721 -0.270 RESID 40 (D): HA 5.218 5.218 5.820 -0.602 RESID 40 (D): C 175.157 175.157 175.533 -0.376 RESID 40 (D): CA 55.310 55.310 53.068 2.243 RESID 40 (D): CB 42.500 42.500 43.656 -1.156 RESID 40 (D): H 9.165 9.165 8.794 0.371 RESID 41 (M): N 120.544 120.544 117.210 3.334 RESID 41 (M): HA 5.467 5.467 5.584 -0.117 RESID 41 (M): C 173.590 173.590 173.878 -0.288 RESID 41 (M): CA 54.610 54.610 54.388 0.222 RESID 41 (M): CB 37.490 37.490 38.081 -0.591 RESID 41 (M): H 8.756 8.756 9.138 -0.382 RESID 42 (E): N 125.740 125.740 121.637 4.103 RESID 42 (E): HA 5.010 5.010 5.265 -0.255 RESID 42 (E): C 177.323 177.323 177.382 -0.059 RESID 42 (E): CA 54.480 54.480 53.961 0.519 RESID 42 (E): CB 32.260 32.260 33.359 -1.099 RESID 42 (E): H 8.706 8.706 8.469 0.237 RESID 43 (G): N 111.314 111.314 112.991 -1.677 RESID 43 (G): C 174.121 174.121 174.238 -0.117 RESID 43 (G): CA 45.390 45.390 45.578 -0.188 RESID 43 (G): H 8.917 8.917 8.792 0.125 RESID 44 (A): N 128.665 128.665 128.856 -0.191 RESID 44 (A): CA 51.060 51.060 50.634 0.426 RESID 44 (A): CB 18.470 18.470 18.808 -0.338 RESID 44 (A): H 8.918 8.918 8.448 0.470 RESID 45 (P): HA 4.300 4.300 4.126 0.174 RESID 45 (P): C 177.598 177.598 177.502 0.096 RESID 45 (P): CA 63.410 63.410 64.617 -1.207 RESID 45 (P): CB 31.790 31.790 31.250 0.541 RESID 46 (G): N 111.319 111.319 113.279 -1.960 RESID 46 (G): C 174.290 174.290 174.769 -0.479 RESID 46 (G): CA 45.910 45.910 45.235 0.675 RESID 46 (G): H 9.449 9.449 9.318 0.131 RESID 47 (T): N 107.981 107.981 112.512 -4.531 RESID 47 (T): HA 4.801 4.801 4.625 0.176 RESID 47 (T): C 176.158 176.158 176.068 0.090 RESID 47 (T): CA 60.380 60.380 59.738 0.642 RESID 47 (T): CB 73.420 73.420 71.064 2.356 RESID 47 (T): H 7.426 7.426 7.607 -0.181 RESID 48 (L): N 119.132 119.132 120.885 -1.753 RESID 48 (L): HA 4.057 4.057 4.175 -0.118 RESID 48 (L): C 175.907 175.907 177.257 -1.350 RESID 48 (L): CA 56.490 56.490 57.130 -0.640 RESID 48 (L): CB 41.620 41.620 41.784 -0.164 RESID 48 (L): H 8.966 8.966 8.744 0.222 RESID 49 (Y): N 113.649 113.649 115.497 -1.848 RESID 49 (Y): HA 4.825 4.825 4.840 -0.015 RESID 49 (Y): C 174.634 174.634 175.424 -0.790 RESID 49 (Y): CA 56.110 56.110 56.677 -0.567 RESID 49 (Y): CB 38.390 38.390 39.113 -0.723 RESID 49 (Y): H 7.205 7.205 7.767 -0.562 RESID 50 (E): N 122.006 122.006 121.804 0.202 RESID 50 (E): HA 3.477 3.477 4.070 -0.593 RESID 50 (E): C 177.182 177.182 177.893 -0.711 RESID 50 (E): CA 58.100 58.100 58.223 -0.123 RESID 50 (E): CB 30.040 30.040 29.290 0.750 RESID 50 (E): H 6.934 6.934 7.623 -0.689 RESID 51 (G): N 115.165 115.165 115.747 -0.582 RESID 51 (G): C 173.997 173.997 173.985 0.012 RESID 51 (G): CA 45.500 45.500 44.867 0.633 RESID 51 (G): H 8.752 8.752 8.817 -0.065 RESID 52 (E): N 120.251 120.251 122.000 -1.749 RESID 52 (E): HA 3.970 3.970 4.253 -0.283 RESID 52 (E): CA 56.440 56.440 55.868 0.572 RESID 52 (E): CB 32.700 32.700 30.949 1.751 RESID 52 (E): H 7.900 7.900 8.049 -0.149 RESID 53 (K): N 120.435 120.435 125.749 -5.314 RESID 53 (K): HA 4.686 4.686 4.970 -0.284 RESID 53 (K): C 175.285 175.285 175.717 -0.432 RESID 53 (K): CA 55.380 55.380 56.086 -0.706 RESID 53 (K): CB 34.060 34.060 33.364 0.696 RESID 53 (K): H 8.046 8.046 8.331 -0.285 RESID 54 (F): N 122.724 122.724 124.694 -1.970 RESID 54 (F): HA 5.520 5.520 4.891 0.629 RESID 54 (F): C 175.151 175.151 174.421 0.730 RESID 54 (F): CA 54.690 54.690 56.816 -2.126 RESID 54 (F): CB 43.600 43.600 43.535 0.065 RESID 54 (F): H 9.082 9.082 9.153 -0.071 RESID 55 (Q): N 121.971 121.971 121.666 0.305 RESID 55 (Q): HA 5.351 5.351 5.523 -0.172 RESID 55 (Q): C 173.802 173.802 174.095 -0.293 RESID 55 (Q): CA 56.200 56.200 54.799 1.401 RESID 55 (Q): CB 34.320 34.320 32.639 1.681 RESID 55 (Q): H 10.001 10.001 8.936 1.065 RESID 56 (L): N 124.898 124.898 126.188 -1.290 RESID 56 (L): HA 4.692 4.692 5.278 -0.586 RESID 56 (L): C 174.265 174.265 175.519 -1.254 RESID 56 (L): CA 53.420 53.420 53.118 0.302 RESID 56 (L): CB 46.690 46.690 45.227 1.463 RESID 56 (L): H 9.573 9.573 9.143 0.430 RESID 57 (L): N 124.234 124.234 120.168 4.066 RESID 57 (L): HA 5.170 5.170 5.497 -0.327 RESID 57 (L): C 174.551 174.551 175.846 -1.295 RESID 57 (L): CA 53.670 53.670 53.113 0.557 RESID 57 (L): CB 45.520 45.520 44.833 0.687 RESID 57 (L): H 8.890 8.890 8.846 0.044 RESID 58 (F): N 124.003 124.003 121.257 2.746 RESID 58 (F): HA 4.750 4.750 4.840 -0.090 RESID 58 (F): C 174.407 174.407 174.463 -0.056 RESID 58 (F): CA 56.000 56.000 56.056 -0.056 RESID 58 (F): CB 42.940 42.940 39.919 3.022 RESID 58 (F): H 9.134 9.134 9.076 0.058 RESID 59 (K): N 120.089 120.089 124.105 -4.016 RESID 59 (K): HA 4.883 4.883 4.499 0.384 RESID 59 (K): C 175.192 175.192 175.001 0.191 RESID 59 (K): CA 54.820 54.820 55.565 -0.745 RESID 59 (K): CB 35.530 35.530 33.391 2.139 RESID 59 (K): H 8.732 8.732 8.557 0.175 RESID 60 (F): N 123.988 123.988 126.866 -2.878 RESID 60 (F): HA 4.304 4.304 4.307 -0.003 RESID 60 (F): C 174.636 174.636 175.333 -0.697 RESID 60 (F): CA 57.250 57.250 57.473 -0.223 RESID 60 (F): CB 41.160 41.160 39.303 1.857 RESID 60 (F): H 8.649 8.649 8.633 0.016 RESID 61 (S): N 117.599 117.599 119.081 -1.482 RESID 61 (S): C 174.771 174.771 176.298 -1.527 RESID 61 (S): CA 57.130 57.130 57.784 -0.654 RESID 61 (S): CB 66.030 66.030 64.422 1.607 RESID 61 (S): H 8.066 8.066 8.360 -0.294 RESID 62 (S): N 119.994 119.994 123.897 -3.903 RESID 62 (S): CA 61.650 61.650 60.287 1.363 RESID 62 (S): H 8.265 8.265 8.888 -0.623 RESID 63 (R): HA 4.450 4.450 4.445 0.005 RESID 63 (R): C 175.086 175.086 175.893 -0.807 RESID 63 (R): CA 57.670 57.670 55.944 1.726 RESID 63 (R): CB 30.050 30.050 31.158 -1.108 RESID 64 (Y): N 120.957 120.957 123.989 -3.032 RESID 64 (Y): CA 59.680 59.680 57.966 1.714 RESID 64 (Y): CB 38.720 38.720 39.399 -0.679 RESID 64 (Y): H 7.471 7.471 7.716 -0.245 RESID 65 (P): HA 3.670 3.670 3.884 -0.214 RESID 65 (P): C 174.345 174.345 175.429 -1.084 RESID 65 (P): CA 63.460 63.460 62.191 1.269 RESID 65 (P): CB 33.370 33.370 31.404 1.966 RESID 66 (F): N 126.070 126.070 119.870 6.200 RESID 66 (F): HA 4.243 4.243 4.327 -0.084 RESID 66 (F): C 175.867 175.867 174.862 1.005 RESID 66 (F): CA 61.080 61.080 60.644 0.436 RESID 66 (F): CB 38.010 38.010 39.598 -1.588 RESID 66 (F): H 8.630 8.630 8.120 0.510 RESID 67 (D): N 118.021 118.021 118.042 -0.021 RESID 67 (D): HA 3.959 3.959 4.755 -0.796 RESID 67 (D): CA 5.630 5.630 53.099 -47.469 RESID 67 (D): CB 34.840 34.840 42.803 -7.963 RESID 67 (D): H 7.126 7.126 8.158 -1.032 RESID 68 (S): N 120.730 120.730 114.908 5.822 RESID 68 (S): CA 55.750 55.750 54.812 0.938 RESID 68 (S): CB 61.900 61.900 62.715 -0.815 RESID 68 (S): H 8.091 8.091 7.948 0.143 RESID 69 (P): HA 4.356 4.356 4.262 0.094 RESID 69 (P): CA 62.080 62.080 62.075 0.005 RESID 69 (P): CB 32.710 32.710 32.252 0.458 RESID 70 (Q): N 119.493 119.493 120.835 -1.342 RESID 70 (Q): CA 55.070 55.070 55.009 0.061 RESID 70 (Q): CB 30.490 30.490 28.875 1.615 RESID 70 (Q): H 8.049 8.049 8.004 0.045 RESID 71 (V): HA 4.400 4.400 4.717 -0.317 RESID 71 (V): CA 59.810 59.810 60.422 -0.612 RESID 71 (V): CB 32.840 32.840 32.889 -0.049 RESID 72 (M): N 120.767 120.767 120.375 0.392 RESID 72 (M): HA 4.731 4.731 4.964 -0.233 RESID 72 (M): C 174.779 174.779 173.997 0.782 RESID 72 (M): CA 54.390 54.390 54.285 0.105 RESID 72 (M): CB 36.140 36.140 36.671 -0.531 RESID 72 (M): H 8.245 8.245 8.249 -0.004 RESID 73 (F): N 120.458 120.458 119.171 1.287 RESID 73 (F): HA 5.214 5.214 5.502 -0.288 RESID 73 (F): C 175.404 175.404 176.297 -0.893 RESID 73 (F): CA 59.580 59.580 58.157 1.423 RESID 73 (F): CB 40.620 40.620 40.597 0.023 RESID 73 (F): H 9.193 9.193 8.663 0.530 RESID 74 (T): N 113.842 113.842 115.416 -1.574 RESID 74 (T): HA 4.777 4.777 4.707 0.070 RESID 74 (T): C 173.551 173.551 173.449 0.102 RESID 74 (T): CA 59.580 59.580 60.842 -1.262 RESID 74 (T): CB 71.300 71.300 71.258 0.042 RESID 74 (T): H 8.894 8.894 8.835 0.059 RESID 75 (G): N 109.259 109.259 111.555 -2.296 RESID 75 (G): C 173.980 173.980 174.046 -0.066 RESID 75 (G): CA 44.710 44.710 44.780 -0.070 RESID 75 (G): H 8.058 8.058 7.777 0.281 RESID 76 (E): N 116.661 116.661 118.099 -1.438 RESID 76 (E): HA 4.141 4.141 4.184 -0.043 RESID 76 (E): C 176.624 176.624 175.844 0.780 RESID 76 (E): CA 58.040 58.040 57.502 0.538 RESID 76 (E): CB 30.910 30.910 29.666 1.244 RESID 76 (E): H 8.356 8.356 8.530 -0.174 RESID 77 (N): N 118.469 118.469 118.565 -0.096 RESID 77 (N): HA 5.110 5.110 4.808 0.302 RESID 77 (N): C 176.525 176.525 173.533 2.992 RESID 77 (N): CA 52.240 52.240 52.865 -0.625 RESID 77 (N): CB 39.710 39.710 39.246 0.464 RESID 77 (N): H 8.614 8.614 8.201 0.413 RESID 78 (I): N 117.605 117.605 123.702 -6.097 RESID 78 (I): CA 59.390 59.390 59.225 0.165 RESID 78 (I): CB 41.640 41.640 38.606 3.034 RESID 78 (I): H 7.736 7.736 8.175 -0.439 RESID 79 (P): C 176.134 176.134 175.926 0.208 RESID 79 (P): CA 62.830 62.830 61.967 0.863 RESID 79 (P): CB 31.160 31.160 32.275 -1.115 RESID 80 (V): N 123.378 123.378 120.786 2.592 RESID 80 (V): CA 62.830 62.830 62.776 0.054 RESID 80 (V): CB 29.920 29.920 31.933 -2.013 RESID 80 (V): H 8.297 8.297 8.477 -0.180 RESID 82 (P): C 176.169 176.169 176.107 0.062 RESID 82 (P): CA 64.710 64.710 64.476 0.234 RESID 82 (P): CB 31.670 31.670 31.697 -0.027 RESID 83 (H): N 121.199 121.199 112.761 8.438 RESID 83 (H): HA 4.841 4.841 4.765 0.076 RESID 83 (H): C 173.457 173.457 173.769 -0.312 RESID 83 (H): CA 54.680 54.680 55.081 -0.401 RESID 83 (H): CB 31.230 31.230 31.130 0.100 RESID 83 (H): H 10.996 10.996 8.625 2.371 RESID 84 (V): N 121.050 121.050 121.611 -0.561 RESID 84 (V): HA 4.777 4.777 4.959 -0.182 RESID 84 (V): C 175.155 175.155 174.525 0.630 RESID 84 (V): CA 61.100 61.100 60.930 0.170 RESID 84 (V): CB 34.110 34.110 33.935 0.175 RESID 84 (V): H 8.058 8.058 7.717 0.341 RESID 85 (Y): N 126.195 126.195 124.607 1.588 RESID 85 (Y): HA 4.685 4.685 4.792 -0.107 RESID 85 (Y): C 179.268 179.268 177.544 1.724 RESID 85 (Y): CA 59.390 59.390 57.365 2.025 RESID 85 (Y): CB 41.270 41.270 40.416 0.854 RESID 85 (Y): H 9.136 9.136 9.015 0.121 RESID 86 (S): N 115.546 115.546 116.963 -1.417 RESID 86 (S): HA 3.935 3.935 4.182 -0.247 RESID 86 (S): C 174.309 174.309 174.784 -0.475 RESID 86 (S): CA 61.890 61.890 60.409 1.481 RESID 86 (S): CB 62.230 62.230 63.311 -1.081 RESID 86 (S): H 10.052 10.052 8.899 1.153 RESID 87 (N): N 116.470 116.470 115.855 0.615 RESID 87 (N): C 175.624 175.624 175.811 -0.187 RESID 87 (N): CA 52.340 52.340 52.444 -0.104 RESID 87 (N): CB 37.490 37.490 37.893 -0.403 RESID 87 (N): H 7.331 7.331 8.070 -0.739 RESID 88 (G): N 108.412 108.412 107.955 0.457 RESID 88 (G): C 174.247 174.247 174.113 0.134 RESID 88 (G): CA 45.910 45.910 45.231 0.679 RESID 88 (G): H 8.737 8.737 8.420 0.317 RESID 89 (H): N 119.508 119.508 122.564 -3.056 RESID 89 (H): CA 56.300 56.300 57.583 -1.283 RESID 89 (H): CB 31.860 31.860 30.561 1.298 RESID 89 (H): H 7.494 7.494 8.664 -1.170 RESID 90 (I): HA 4.414 4.414 4.805 -0.391 RESID 90 (I): C 174.510 174.510 175.782 -1.272 RESID 90 (I): CA 58.320 58.320 60.015 -1.695 RESID 90 (I): CB 39.280 39.280 39.818 -0.538 RESID 91 (C): N 123.587 123.587 129.085 -5.498 RESID 91 (C): CA 63.580 63.580 58.539 5.041 RESID 91 (C): CB 33.390 33.390 26.734 6.656 RESID 91 (C): H 7.304 7.304 8.874 -1.570 RESID 92 (L): HA 4.670 4.670 4.771 -0.101 RESID 92 (L): C 175.822 175.822 176.588 -0.766 RESID 92 (L): CA 59.460 59.460 53.983 5.477 RESID 92 (L): CB 41.420 41.420 45.838 -4.418 RESID 93 (S): N 111.707 111.707 124.227 -12.520 RESID 93 (S): HA 4.331 4.331 4.324 0.007 RESID 93 (S): C 177.433 177.433 175.829 1.604 RESID 93 (S): CA 62.150 62.150 60.803 1.347 RESID 93 (S): H 9.037 9.037 8.856 0.181 RESID 94 (I): N 118.993 118.993 115.040 3.953 RESID 94 (I): HA 173.538 173.538 4.127 169.411 RESID 94 (I): CA 64.310 64.310 62.699 1.611 RESID 94 (I): CB 37.900 37.900 37.205 0.695 RESID 94 (I): H 7.859 7.859 7.997 -0.138 RESID 95 (L): N 113.763 113.763 119.840 -6.077 RESID 95 (L): HA 4.652 4.652 4.314 0.338 RESID 95 (L): C 178.458 178.458 177.638 0.820 RESID 95 (L): CA 55.330 55.330 56.538 -1.208 RESID 95 (L): CB 42.080 42.080 41.914 0.166 RESID 95 (L): H 7.351 7.351 7.888 -0.537 RESID 96 (T): N 109.929 109.929 111.293 -1.364 RESID 96 (T): HA 4.338 4.338 4.550 -0.212 RESID 96 (T): C 175.947 175.947 176.992 -1.045 RESID 96 (T): CA 60.960 60.960 62.335 -1.375 RESID 96 (T): CB 69.280 69.280 69.275 0.006 RESID 96 (T): H 7.794 7.794 7.841 -0.047 RESID 97 (E): N 123.314 123.314 121.239 2.075 RESID 97 (E): HA 4.317 4.317 4.155 0.162 RESID 97 (E): C 176.907 176.907 177.221 -0.314 RESID 97 (E): CA 58.680 58.680 58.953 -0.273 RESID 97 (E): CB 30.790 30.790 29.469 1.321 RESID 97 (E): H 8.913 8.913 8.561 0.352 RESID 98 (D): N 116.420 116.420 116.946 -0.526 RESID 98 (D): CA 54.190 54.190 53.934 0.256 RESID 98 (D): CB 41.500 41.500 41.067 0.433 RESID 98 (D): H 8.124 8.124 8.023 0.101 RESID 99 (W): HA 4.420 4.420 4.562 -0.142 RESID 99 (W): C 176.495 176.495 175.263 1.232 RESID 99 (W): CA 59.430 59.430 59.490 -0.060 RESID 99 (W): CB 29.580 29.580 30.286 -0.706 RESID 100 (S): N 120.993 120.993 119.865 1.128 RESID 100 (S): CA 55.370 55.370 53.996 1.374 RESID 100 (S): CB 64.860 64.860 64.308 0.552 RESID 100 (S): H 5.703 5.703 7.126 -1.423 RESID 101 (P): HA 4.193 4.193 3.854 0.339 RESID 101 (P): C 175.227 175.227 176.249 -1.022 RESID 101 (P): CA 63.700 63.700 63.995 -0.295 RESID 101 (P): CB 31.420 31.420 31.690 -0.270 RESID 102 (A): N 118.668 118.668 119.774 -1.106 RESID 102 (A): HA 4.094 4.094 4.184 -0.090 RESID 102 (A): C 178.797 178.797 177.766 1.031 RESID 102 (A): CA 52.830 52.830 52.151 0.679 RESID 102 (A): CB 19.010 19.010 18.838 0.172 RESID 102 (A): H 7.290 7.290 7.176 0.114 RESID 103 (L): N 119.365 119.365 119.952 -0.587 RESID 103 (L): CA 54.210 54.210 54.261 -0.051 RESID 103 (L): CB 41.710 41.710 42.462 -0.752 RESID 103 (L): H 7.263 7.263 7.193 0.070 RESID 104 (S): HA 4.381 4.381 4.689 -0.308 RESID 104 (S): C 175.278 175.278 175.769 -0.491 RESID 104 (S): CA 56.500 56.500 57.076 -0.576 RESID 104 (S): CB 66.770 66.770 64.905 1.865 RESID 105 (V): N 123.025 123.025 126.551 -3.526 RESID 105 (V): HA 3.612 3.612 3.774 -0.162 RESID 105 (V): C 179.053 179.053 177.168 1.885 RESID 105 (V): CA 68.070 68.070 66.473 1.597 RESID 105 (V): CB 31.620 31.620 31.883 -0.263 RESID 105 (V): H 9.841 9.841 9.552 0.289 RESID 106 (Q): N 121.218 121.218 120.469 0.749 RESID 106 (Q): HA 3.855 3.855 3.821 0.034 RESID 106 (Q): C 177.698 177.698 177.959 -0.261 RESID 106 (Q): CA 61.130 61.130 59.903 1.227 RESID 106 (Q): CB 28.230 28.230 28.470 -0.239 RESID 106 (Q): H 9.109 9.109 7.995 1.114 RESID 107 (S): N 115.531 115.531 115.212 0.319 RESID 107 (S): C 177.828 177.828 177.034 0.794 RESID 107 (S): CA 62.500 62.500 61.591 0.909 RESID 107 (S): CB 62.670 62.670 62.540 0.130 RESID 107 (S): H 8.209 8.209 8.112 0.097 RESID 108 (V): N 123.756 123.756 122.336 1.420 RESID 108 (V): HA 3.661 3.661 3.723 -0.062 RESID 108 (V): C 178.087 178.087 178.139 -0.052 RESID 108 (V): CA 66.970 66.970 66.859 0.112 RESID 108 (V): CB 31.710 31.710 31.841 -0.131 RESID 108 (V): H 8.256 8.256 8.096 0.160 RESID 109 (C): N 118.175 118.175 118.203 -0.028 RESID 109 (C): HA 3.935 3.935 4.171 -0.236 RESID 109 (C): C 176.918 176.918 176.781 0.137 RESID 109 (C): CA 65.890 65.890 64.791 1.099 RESID 109 (C): CB 27.800 27.800 26.875 0.925 RESID 109 (C): H 8.781 8.781 8.487 0.294 RESID 110 (L): N 118.491 118.491 121.055 -2.564 RESID 110 (L): HA 4.110 4.110 3.894 0.216 RESID 110 (L): C 180.150 180.150 179.026 1.124 RESID 110 (L): CA 58.480 58.480 58.333 0.147 RESID 110 (L): CB 41.010 41.010 41.426 -0.416 RESID 110 (L): H 8.543 8.543 8.735 -0.192 RESID 111 (S): N 117.917 117.917 116.109 1.808 RESID 111 (S): C 177.009 177.009 176.597 0.412 RESID 111 (S): CA 63.050 63.050 62.704 0.346 RESID 111 (S): CB 62.980 62.980 62.754 0.226 RESID 111 (S): H 8.181 8.181 8.328 -0.147 RESID 112 (I): N 124.764 124.764 123.314 1.450 RESID 112 (I): HA 3.673 3.673 3.700 -0.027 RESID 112 (I): C 177.441 177.441 177.963 -0.522 RESID 112 (I): CA 65.430 65.430 65.324 0.106 RESID 112 (I): CB 37.950 37.950 37.885 0.065 RESID 112 (I): H 8.249 8.249 7.719 0.530 RESID 113 (I): N 121.123 121.123 120.111 1.012 RESID 113 (I): HA 3.596 3.596 3.515 0.081 RESID 113 (I): C 179.525 179.525 178.217 1.308 RESID 113 (I): CA 66.260 66.260 65.546 0.714 RESID 113 (I): CB 38.780 38.780 37.768 1.012 RESID 113 (I): H 8.415 8.415 8.353 0.062 RESID 114 (S): N 115.247 115.247 115.568 -0.321 RESID 114 (S): HA 4.300 4.300 4.070 0.230 RESID 114 (S): C 176.915 176.915 176.774 0.141 RESID 114 (S): CA 61.510 61.510 61.294 0.216 RESID 114 (S): CB 62.990 62.990 63.402 -0.412 RESID 114 (S): H 8.241 8.241 8.045 0.196 RESID 115 (M): N 122.921 122.921 121.696 1.225 RESID 115 (M): C 179.552 179.552 179.292 0.260 RESID 115 (M): CA 59.030 59.030 59.209 -0.179 RESID 115 (M): CB 33.040 33.040 32.638 0.402 RESID 115 (M): H 8.216 8.216 8.300 -0.084 RESID 116 (L): N 120.553 120.553 119.079 1.474 RESID 116 (L): HA 4.077 4.077 3.736 0.341 RESID 116 (L): C 179.264 179.264 177.003 2.261 RESID 116 (L): CA 58.770 58.770 57.483 1.287 RESID 116 (L): CB 40.630 40.630 41.662 -1.032 RESID 116 (L): H 7.981 7.981 7.948 0.033 RESID 117 (S): N 114.100 114.100 110.323 3.777 RESID 117 (S): HA 4.342 4.342 4.679 -0.337 RESID 117 (S): C 175.042 175.042 176.903 -1.861 RESID 117 (S): CA 61.700 61.700 59.459 2.241 RESID 117 (S): CB 63.120 63.120 65.109 -1.989 RESID 117 (S): H 8.467 8.467 7.860 0.607 RESID 118 (S): N 113.628 113.628 118.197 -4.569 RESID 118 (S): HA 4.485 4.485 4.429 0.056 RESID 118 (S): C 174.142 174.142 175.909 -1.767 RESID 118 (S): CA 59.000 59.000 61.053 -2.053 RESID 118 (S): CB 64.040 64.040 63.057 0.983 RESID 118 (S): H 8.037 8.037 8.796 -0.759 RESID 119 (C): N 122.293 122.293 119.858 2.435 RESID 119 (C): CA 59.190 59.190 59.244 -0.054 RESID 119 (C): CB 28.270 28.270 27.747 0.523 RESID 119 (C): H 7.250 7.250 7.905 -0.655 RESID 120 (K): HA 4.540 4.540 4.404 0.136 RESID 120 (K): C 176.345 176.345 175.801 0.544 RESID 120 (K): CA 65.050 65.050 55.646 9.404 RESID 120 (K): CB 33.550 33.550 33.007 0.543 RESID 121 (E): N 120.936 120.936 121.783 -0.847 RESID 121 (E): HA 4.229 4.229 4.515 -0.286 RESID 121 (E): C 174.053 174.053 176.467 -2.414 RESID 121 (E): CA 56.190 56.190 55.741 0.449 RESID 121 (E): CB 32.690 32.690 31.654 1.036 RESID 121 (E): H 7.700 7.700 8.391 -0.691 RESID 122 (K): N 127.472 127.472 123.341 4.131 RESID 122 (K): HA 3.862 3.862 4.128 -0.266 RESID 122 (K): C 174.440 174.440 177.077 -2.637 RESID 122 (K): CA 58.280 58.280 57.428 0.852 RESID 122 (K): CB 32.410 32.410 32.781 -0.371 RESID 122 (K): H 8.890 8.890 8.536 0.354 RESID 123 (R): N 123.268 123.268 120.922 2.346 RESID 123 (R): HA 4.270 4.270 4.322 -0.052 RESID 123 (R): C 172.653 172.653 175.498 -2.845 RESID 123 (R): CA 54.580 54.580 55.645 -1.065 RESID 123 (R): CB 32.230 32.230 30.764 1.466 RESID 123 (R): H 6.841 6.841 7.760 -0.919 RESID 124 (R): N 116.787 116.787 124.755 -7.968 RESID 124 (R): CA 54.710 54.710 54.475 0.235 RESID 124 (R): CB 29.080 29.080 30.585 -1.505 RESID 124 (R): H 8.044 8.044 8.391 -0.347 RESID 126 (P): CA 64.800 64.800 64.578 0.222 RESID 126 (P): CB 31.780 31.780 31.961 -0.181 RESID 127 (D): N 115.165 115.165 115.166 -0.001 RESID 127 (D): HA 5.124 5.124 4.690 0.434 RESID 127 (D): C 172.871 172.871 176.278 -3.407 RESID 127 (D): CA 52.670 52.670 52.167 0.503 RESID 127 (D): CB 39.140 39.140 39.483 -0.343 RESID 127 (D): H 8.711 8.711 8.356 0.355 RESID 128 (N): N 127.858 127.858 120.800 7.058 RESID 128 (N): CA 56.480 56.480 56.523 -0.043 RESID 128 (N): CB 38.560 38.560 38.898 -0.338 RESID 128 (N): H 8.502 8.502 7.928 0.574 RESID 129 (S): C 176.346 176.346 176.525 -0.179 RESID 129 (S): CA 62.330 62.330 61.002 1.328 RESID 130 (F): N 121.897 121.897 124.585 -2.688 RESID 130 (F): HA 4.120 4.120 4.109 0.011 RESID 130 (F): C 177.740 177.740 176.878 0.862 RESID 130 (F): CA 60.960 60.960 61.125 -0.165 RESID 130 (F): CB 39.760 39.760 38.943 0.817 RESID 130 (F): H 8.022 8.022 7.881 0.141 RESID 131 (Y): N 122.173 122.173 116.357 5.816 RESID 131 (Y): HA 3.746 3.746 4.089 -0.343 RESID 131 (Y): C 178.140 178.140 177.840 0.300 RESID 131 (Y): CA 62.290 62.290 61.396 0.894 RESID 131 (Y): CB 39.540 39.540 38.211 1.329 RESID 131 (Y): H 8.871 8.871 7.887 0.984 RESID 132 (V): N 116.993 116.993 117.996 -1.003 RESID 132 (V): C 178.082 178.082 177.432 0.650 RESID 132 (V): CA 66.330 66.330 65.551 0.779 RESID 132 (V): CB 31.450 31.450 31.708 -0.258 RESID 132 (V): H 8.551 8.551 7.844 0.707 RESID 133 (R): N 118.860 118.860 116.718 2.142 RESID 133 (R): CA 58.980 58.980 57.881 1.099 RESID 133 (R): CB 30.250 30.250 30.773 -0.522 RESID 133 (R): H 7.545 7.545 7.755 -0.210 RESID 134 (T): CA 62.280 62.280 64.436 -2.156 RESID 134 (T): CB 69.790 69.790 68.930 0.860 RESID 135 (C): N 125.959 125.959 123.955 2.004 RESID 135 (C): CA 59.760 59.760 59.415 0.345 RESID 135 (C): CB 39.010 39.010 28.066 10.944 RESID 135 (C): H 7.881 7.881 8.529 -0.648 RESID 136 (N): HA 4.010 4.010 4.620 -0.610 RESID 136 (N): C 177.768 177.768 175.596 2.172 RESID 136 (N): CA 54.160 54.160 53.737 0.423 RESID 136 (N): CB 38.470 38.470 38.748 -0.278 RESID 137 (K): N 119.224 119.224 121.909 -2.685 RESID 137 (K): HA 4.196 4.196 4.016 0.180 RESID 137 (K): C 176.185 176.185 175.990 0.195 RESID 137 (K): CA 56.980 56.980 57.070 -0.090 RESID 137 (K): CB 32.870 32.870 32.671 0.199 RESID 137 (K): H 7.678 7.678 8.379 -0.701 RESID 138 (N): N 117.174 117.174 118.141 -0.967 RESID 138 (N): CA 51.530 51.530 51.608 -0.078 RESID 138 (N): CB 38.940 38.940 38.649 0.291 RESID 138 (N): H 7.969 7.969 7.786 0.183 RESID 139 (P): HA 4.398 4.398 4.447 -0.049 RESID 139 (P): C 177.335 177.335 177.773 -0.438 RESID 139 (P): CA 63.850 63.850 62.821 1.029 RESID 139 (P): CB 32.110 32.110 32.561 -0.451 RESID 140 (K): N 118.218 118.218 123.211 -4.993 RESID 140 (K): HA 32.650 32.650 4.144 28.506 RESID 140 (K): C 176.564 176.564 176.966 -0.402 RESID 140 (K): CA 56.990 56.990 58.619 -1.629 RESID 140 (K): H 8.108 8.108 8.681 -0.573 RESID 141 (K): N 119.276 119.276 118.640 0.636 RESID 141 (K): C 177.924 177.924 176.339 1.585 RESID 141 (K): CA 56.100 56.100 55.784 0.316 RESID 141 (K): CB 29.780 29.780 32.352 -2.572 RESID 141 (K): H 8.135 8.135 7.775 0.360 RESID 142 (T): N 115.380 115.380 118.471 -3.091 RESID 142 (T): CA 61.850 61.850 63.676 -1.826 RESID 142 (T): CB 69.660 69.660 68.908 0.752 RESID 142 (T): H 8.030 8.030 7.548 0.482 RESID 143 (K): C 178.955 178.955 176.161 2.794 RESID 144 (W): N 120.470 120.470 125.469 -4.999 RESID 144 (W): C 176.557 176.557 175.617 0.940 RESID 144 (W): CA 57.870 57.870 55.821 2.049 RESID 144 (W): CB 33.000 33.000 30.967 2.033 RESID 144 (W): H 8.094 8.094 8.226 -0.132 RESID 145 (W): N 120.330 120.330 121.892 -1.562 RESID 145 (W): CA 57.120 57.120 56.705 0.415 RESID 145 (W): CB 32.850 32.850 29.860 2.990 RESID 145 (W): H 8.488 8.488 8.491 -0.003 RESID 146 (Y): C 174.706 174.706 175.429 -0.723 RESID 146 (Y): CA 57.430 57.430 59.181 -1.751 RESID 146 (Y): CB 38.740 38.740 38.879 -0.139 RESID 147 (H): N 121.604 121.604 125.875 -4.271 RESID 147 (H): HA 4.186 4.186 4.430 -0.244 RESID 147 (H): C 176.874 176.874 173.557 3.317 RESID 147 (H): CA 56.240 56.240 54.764 1.476 RESID 147 (H): CB 31.200 31.200 31.961 -0.761 RESID 147 (H): H 7.886 7.886 8.022 -0.136 RESID 148 (D): N 122.629 122.629 120.092 2.537 RESID 148 (D): HA 4.544 4.544 4.471 0.073 RESID 148 (D): C 175.661 175.661 175.673 -0.012 RESID 148 (D): CA 54.180 54.180 53.673 0.506 RESID 148 (D): CB 41.680 41.680 40.570 1.110 RESID 148 (D): H 8.109 8.109 8.429 -0.320 RESID 149 (D): N 121.321 121.321 120.808 0.513 RESID 149 (D): HA 4.654 4.654 4.609 0.045 RESID 149 (D): C 176.551 176.551 176.604 -0.053 RESID 149 (D): CA 54.610 54.610 53.974 0.636 RESID 149 (D): CB 41.360 41.360 40.419 0.941 RESID 149 (D): H 8.395 8.395 7.947 0.448 RESID 150 (T): N 113.450 113.450 116.719 -3.269 RESID 150 (T): HA 4.296 4.296 4.410 -0.114 RESID 150 (T): C 173.994 173.994 175.479 -1.485 RESID 150 (T): CA 62.310 62.310 61.438 0.873 RESID 150 (T): CB 69.870 69.870 68.641 1.229 RESID 150 (T): H 8.259 8.259 8.384 -0.125 N HA C CA CB H RESID 7 (R): -0.459 0.064 -0.231 0.532 -1.060 0.686 RESID 8 (L): -1.143 -0.015 0.369 0.132 0.447 0.606 RESID 9 (Q): -0.692 0.057 -0.076 -0.052 -0.046 -0.331 RESID 10 (K): -0.309 0.096 0.883 -0.105 0.180 -0.573 RESID 11 (E): 0.036 -0.003 0.021 2.033 1.178 0.485 RESID 12 (L): 1.552 ----- 0.066 -0.037 -0.718 0.367 RESID 13 (L): 1.112 0.161 0.563 0.119 0.676 -0.485 RESID 14 (A): -1.951 0.193 -3.462 -0.041 -0.162 -0.444 RESID 15 (L): 2.805 ----- ----- 0.819 0.556 -0.102 RESID 16 (Q): -0.648 -0.120 0.223 0.887 1.003 0.090 RESID 17 (N): -1.848 -0.020 0.370 0.143 0.469 0.084 RESID 18 (D): 1.348 ----- ----- 0.795 -0.930 0.102 RESID 21 (P): ----- -0.031 -0.054 -0.105 -0.405 ----- RESID 22 (G): -1.257 ----- 0.998 0.862 ----- -0.155 RESID 23 (M): 0.204 0.025 1.178 0.457 -0.743 0.179 RESID 24 (T): -4.384 -0.055 1.005 0.116 0.022 -0.350 RESID 25 (L): -0.038 -0.448 0.642 2.516 -0.862 0.715 RESID 26 (N): 1.709 ----- 0.004 1.580 -0.824 -0.054 RESID 27 (E): -13.365 ----- ----- 1.159 ----- -0.861 RESID 30 (V): ----- ----- 0.977 -6.434 -0.509 ----- RESID 31 (Q): -1.166 ----- ----- -0.741 0.221 -0.641 RESID 34 (I): ----- 0.238 3.920 -6.676 1.752 ----- RESID 35 (T): -7.476 ----- ----- -0.637 -0.425 -0.538 RESID 36 (Q): ----- 0.475 -0.380 0.872 0.043 ----- RESID 37 (W): 2.838 0.632 -1.220 -0.616 1.235 0.485 RESID 38 (I): -0.731 0.392 ----- -1.421 -0.234 -0.081 RESID 39 (V): -0.295 -0.320 0.400 0.485 1.503 0.182 RESID 40 (D): -0.270 -0.602 -0.376 2.243 -1.156 0.371 RESID 41 (M): 3.334 -0.117 -0.288 0.222 -0.591 -0.382 RESID 42 (E): 4.103 -0.255 -0.059 0.519 -1.099 0.237 RESID 43 (G): -1.677 ----- -0.117 -0.188 ----- 0.125 RESID 44 (A): -0.191 ----- ----- 0.426 -0.338 0.470 RESID 45 (P): ----- 0.174 0.096 -1.207 0.541 ----- RESID 46 (G): -1.960 ----- -0.479 0.675 ----- 0.131 RESID 47 (T): -4.531 0.176 0.090 0.642 2.356 -0.181 RESID 48 (L): -1.753 -0.118 -1.350 -0.640 -0.164 0.222 RESID 49 (Y): -1.848 -0.015 -0.790 -0.567 -0.723 -0.562 RESID 50 (E): 0.202 -0.593 -0.711 -0.123 0.750 -0.689 RESID 51 (G): -0.582 ----- 0.012 0.633 ----- -0.065 RESID 52 (E): -1.749 -0.283 ----- 0.572 1.751 -0.149 RESID 53 (K): -5.314 -0.284 -0.432 -0.706 0.696 -0.285 RESID 54 (F): -1.970 0.629 0.730 -2.126 0.065 -0.071 RESID 55 (Q): 0.305 -0.172 -0.293 1.401 1.681 1.065 RESID 56 (L): -1.290 -0.586 -1.254 0.302 1.463 0.430 RESID 57 (L): 4.066 -0.327 -1.295 0.557 0.687 0.044 RESID 58 (F): 2.746 -0.090 -0.056 -0.056 3.022 0.058 RESID 59 (K): -4.016 0.384 0.191 -0.745 2.139 0.175 RESID 60 (F): -2.878 -0.003 -0.697 -0.223 1.857 0.016 RESID 61 (S): -1.482 ----- -1.527 -0.654 1.607 -0.294 RESID 62 (S): -3.903 ----- ----- 1.363 ----- -0.623 RESID 63 (R): ----- 0.005 -0.807 1.726 -1.108 ----- RESID 64 (Y): -3.032 ----- ----- 1.714 -0.679 -0.245 RESID 65 (P): ----- -0.214 -1.084 1.269 1.966 ----- RESID 66 (F): 6.200 -0.084 1.005 0.436 -1.588 0.510 RESID 67 (D): -0.021 -0.796 ----- -47.469 -7.963 -1.032 RESID 68 (S): 5.822 ----- ----- 0.938 -0.815 0.143 RESID 69 (P): ----- 0.094 ----- 0.005 0.458 ----- RESID 70 (Q): -1.342 ----- ----- 0.061 1.615 0.045 RESID 71 (V): ----- -0.317 ----- -0.612 -0.049 ----- RESID 72 (M): 0.392 -0.233 0.782 0.105 -0.531 -0.004 RESID 73 (F): 1.287 -0.288 -0.893 1.423 0.023 0.530 RESID 74 (T): -1.574 0.070 0.102 -1.262 0.042 0.059 RESID 75 (G): -2.296 ----- -0.066 -0.070 ----- 0.281 RESID 76 (E): -1.438 -0.043 0.780 0.538 1.244 -0.174 RESID 77 (N): -0.096 0.302 2.992 -0.625 0.464 0.413 RESID 78 (I): -6.097 ----- ----- 0.165 3.034 -0.439 RESID 79 (P): ----- ----- 0.208 0.863 -1.115 ----- RESID 80 (V): 2.592 ----- ----- 0.054 -2.013 -0.180 RESID 82 (P): ----- ----- 0.062 0.234 -0.027 ----- RESID 83 (H): 8.438 0.076 -0.312 -0.401 0.100 2.371 RESID 84 (V): -0.561 -0.182 0.630 0.170 0.175 0.341 RESID 85 (Y): 1.588 -0.107 1.724 2.025 0.854 0.121 RESID 86 (S): -1.417 -0.247 -0.475 1.481 -1.081 1.153 RESID 87 (N): 0.615 ----- -0.187 -0.104 -0.403 -0.739 RESID 88 (G): 0.457 ----- 0.134 0.679 ----- 0.317 RESID 89 (H): -3.056 ----- ----- -1.283 1.298 -1.170 RESID 90 (I): ----- -0.391 -1.272 -1.695 -0.538 ----- RESID 91 (C): -5.498 ----- ----- 5.041 6.656 -1.570 RESID 92 (L): ----- -0.101 -0.766 5.477 -4.418 ----- RESID 93 (S): -12.520 0.007 1.604 1.347 ----- 0.181 RESID 94 (I): 3.953 169.411 ----- 1.611 0.695 -0.138 RESID 95 (L): -6.077 0.338 0.820 -1.208 0.166 -0.537 RESID 96 (T): -1.364 -0.212 -1.045 -1.375 0.006 -0.047 RESID 97 (E): 2.075 0.162 -0.314 -0.273 1.321 0.352 RESID 98 (D): -0.526 ----- ----- 0.256 0.433 0.101 RESID 99 (W): ----- -0.142 1.232 -0.060 -0.706 ----- RESID 100 (S): 1.128 ----- ----- 1.374 0.552 -1.423 RESID 101 (P): ----- 0.339 -1.022 -0.295 -0.270 ----- RESID 102 (A): -1.106 -0.090 1.031 0.679 0.172 0.114 RESID 103 (L): -0.587 ----- ----- -0.051 -0.752 0.070 RESID 104 (S): ----- -0.308 -0.491 -0.576 1.865 ----- RESID 105 (V): -3.526 -0.162 1.885 1.597 -0.263 0.289 RESID 106 (Q): 0.749 0.034 -0.261 1.227 -0.239 1.114 RESID 107 (S): 0.319 ----- 0.794 0.909 0.130 0.097 RESID 108 (V): 1.420 -0.062 -0.052 0.112 -0.131 0.160 RESID 109 (C): -0.028 -0.236 0.137 1.099 0.925 0.294 RESID 110 (L): -2.564 0.216 1.124 0.147 -0.416 -0.192 RESID 111 (S): 1.808 ----- 0.412 0.346 0.226 -0.147 RESID 112 (I): 1.450 -0.027 -0.522 0.106 0.065 0.530 RESID 113 (I): 1.012 0.081 1.308 0.714 1.012 0.062 RESID 114 (S): -0.321 0.230 0.141 0.216 -0.412 0.196 RESID 115 (M): 1.225 ----- 0.260 -0.179 0.402 -0.084 RESID 116 (L): 1.474 0.341 2.261 1.287 -1.032 0.033 RESID 117 (S): 3.777 -0.337 -1.861 2.241 -1.989 0.607 RESID 118 (S): -4.569 0.056 -1.767 -2.053 0.983 -0.759 RESID 119 (C): 2.435 ----- ----- -0.054 0.523 -0.655 RESID 120 (K): ----- 0.136 0.544 9.404 0.543 ----- RESID 121 (E): -0.847 -0.286 -2.414 0.449 1.036 -0.691 RESID 122 (K): 4.131 -0.266 -2.637 0.852 -0.371 0.354 RESID 123 (R): 2.346 -0.052 -2.845 -1.065 1.466 -0.919 RESID 124 (R): -7.968 ----- ----- 0.235 -1.505 -0.347 RESID 126 (P): ----- ----- ----- 0.222 -0.181 ----- RESID 127 (D): -0.001 0.434 -3.407 0.503 -0.343 0.355 RESID 128 (N): 7.058 ----- ----- -0.043 -0.338 0.574 RESID 129 (S): ----- ----- -0.179 1.328 ----- ----- RESID 130 (F): -2.688 0.011 0.862 -0.165 0.817 0.141 RESID 131 (Y): 5.816 -0.343 0.300 0.894 1.329 0.984 RESID 132 (V): -1.003 ----- 0.650 0.779 -0.258 0.707 RESID 133 (R): 2.142 ----- ----- 1.099 -0.522 -0.210 RESID 134 (T): ----- ----- ----- -2.156 0.860 ----- RESID 135 (C): 2.004 ----- ----- 0.345 10.944 -0.648 RESID 136 (N): ----- -0.610 2.172 0.423 -0.278 ----- RESID 137 (K): -2.685 0.180 0.195 -0.090 0.199 -0.701 RESID 138 (N): -0.967 ----- ----- -0.078 0.291 0.183 RESID 139 (P): ----- -0.049 -0.438 1.029 -0.451 ----- RESID 140 (K): -4.993 28.506 -0.402 -1.629 ----- -0.573 RESID 141 (K): 0.636 ----- 1.585 0.316 -2.572 0.360 RESID 142 (T): -3.091 ----- ----- -1.826 0.752 0.482 RESID 143 (K): ----- ----- 2.794 ----- ----- ----- RESID 144 (W): -4.999 ----- 0.940 2.049 2.033 -0.132 RESID 145 (W): -1.562 ----- ----- 0.415 2.990 -0.003 RESID 146 (Y): ----- ----- -0.723 -1.751 -0.139 ----- RESID 147 (H): -4.271 -0.244 3.317 1.476 -0.761 -0.136 RESID 148 (D): 2.537 0.073 -0.012 0.506 1.110 -0.320 RESID 149 (D): 0.513 0.045 -0.053 0.636 0.941 0.448 RESID 150 (T): -3.269 -0.114 -1.485 0.873 1.229 -0.125 DATA CS_STAT_INFO N RMS: 3.402 ppm Count: 112 Average Difference: 0.584 +/- 3.367 ppm DATA CS_STAT_INFO HA RMS: 17.721 ppm Count: 94 Average Difference: -2.068 +/- 17.694 ppm DATA CS_STAT_INFO C RMS: 1.249 ppm Count: 104 Average Difference: -0.023 +/- 1.255 ppm DATA CS_STAT_INFO CA RMS: 4.381 ppm Count: 136 Average Difference: 0.052 +/- 4.397 ppm DATA CS_STAT_INFO CB RMS: 1.754 ppm Count: 125 Average Difference: -0.278 +/- 1.738 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 112 Average Difference: -0.001 +/- 0.545 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.005 0.289 RESID 6 (K): C 176.970 176.970 178.914 -1.944 RESID 6 (K): CA 58.370 58.370 59.602 -1.232 RESID 6 (K): CB 32.480 32.480 31.966 0.514 RESID 7 (R): N 119.704 119.704 120.231 -0.527 RESID 7 (R): HA 4.198 4.198 4.071 0.127 RESID 7 (R): C 178.270 178.270 178.485 -0.215 RESID 7 (R): CA 59.030 59.030 58.438 0.592 RESID 7 (R): CB 28.560 28.560 29.595 -1.035 RESID 7 (R): H 8.599 8.599 7.880 0.719 RESID 8 (L): N 119.704 119.704 120.526 -0.822 RESID 8 (L): HA 4.090 4.090 3.964 0.126 RESID 8 (L): C 178.980 178.980 178.372 0.608 RESID 8 (L): CA 58.290 58.290 58.144 0.146 RESID 8 (L): CB 42.060 42.060 41.339 0.722 RESID 8 (L): H 8.599 8.599 8.107 0.492 RESID 9 (Q): N 117.512 117.512 118.428 -0.916 RESID 9 (Q): HA 4.037 4.037 3.797 0.240 RESID 9 (Q): C 178.610 178.610 178.339 0.271 RESID 9 (Q): CA 59.310 59.310 58.680 0.630 RESID 9 (Q): CB 28.480 28.480 28.167 0.313 RESID 9 (Q): H 8.066 8.066 8.262 -0.196 RESID 10 (K): N 119.556 119.556 119.216 0.340 RESID 10 (K): HA 4.080 4.080 3.890 0.190 RESID 10 (K): C 180.040 180.040 178.964 1.076 RESID 10 (K): CA 59.680 59.680 59.692 -0.012 RESID 10 (K): CB 32.460 32.460 32.178 0.281 RESID 10 (K): H 7.678 7.678 8.082 -0.404 RESID 11 (E): N 120.347 120.347 120.622 -0.275 RESID 11 (E): HA 4.176 4.176 4.071 0.105 RESID 11 (E): C 178.770 178.770 178.718 0.052 RESID 11 (E): CA 61.040 61.040 58.838 2.202 RESID 11 (E): CB 30.660 30.660 29.181 1.479 RESID 11 (E): H 8.533 8.533 7.846 0.687 RESID 12 (L): N 123.285 123.285 120.006 3.279 RESID 12 (L): C 178.570 178.570 179.114 -0.544 RESID 12 (L): CA 58.120 58.120 57.646 0.474 RESID 12 (L): CB 41.080 41.080 41.452 -0.372 RESID 12 (L): H 8.685 8.685 8.014 0.671 RESID 13 (L): N 118.881 118.881 119.105 -0.224 RESID 13 (L): HA 3.997 3.997 3.940 0.057 RESID 13 (L): C 179.260 179.260 179.023 0.237 RESID 13 (L): CA 57.900 57.900 57.688 0.212 RESID 13 (L): CB 41.890 41.890 41.328 0.562 RESID 13 (L): H 7.588 7.588 8.222 -0.634 RESID 14 (A): N 120.667 120.667 122.503 -1.836 RESID 14 (A): HA 4.190 4.190 3.995 0.195 RESID 14 (A): C 176.270 176.270 179.632 -3.362 RESID 14 (A): CA 55.190 55.190 55.164 0.026 RESID 14 (A): CB 18.030 18.030 18.102 -0.073 RESID 14 (A): H 7.617 7.617 8.050 -0.433 RESID 15 (L): N 119.965 119.965 117.570 2.395 RESID 15 (L): CA 57.450 57.450 57.142 0.308 RESID 15 (L): CB 42.260 42.260 41.810 0.450 RESID 15 (L): H 7.726 7.726 7.865 -0.139 RESID 16 (Q): N 115.381 115.381 116.020 -0.639 RESID 16 (Q): HA 3.978 3.978 4.060 -0.082 RESID 16 (Q): C 177.950 177.950 177.673 0.277 RESID 16 (Q): CA 58.460 58.460 58.053 0.407 RESID 16 (Q): CB 29.790 29.790 29.066 0.724 RESID 16 (Q): H 8.028 8.028 7.856 0.172 RESID 17 (N): N 114.975 114.975 116.508 -1.533 RESID 17 (N): HA 4.630 4.630 4.615 0.015 RESID 17 (N): C 175.303 175.303 175.480 -0.177 RESID 17 (N): CA 54.880 54.880 55.094 -0.214 RESID 17 (N): CB 39.850 39.850 39.288 0.561 RESID 17 (N): H 8.136 8.136 8.001 0.135 RESID 18 (D): N 119.698 119.698 118.047 1.651 RESID 18 (D): CA 52.460 52.460 51.283 1.177 RESID 18 (D): CB 41.510 41.510 42.325 -0.815 RESID 18 (D): H 8.218 8.218 8.256 -0.038 RESID 21 (P): HA 4.315 4.315 4.323 -0.008 RESID 21 (P): C 177.867 177.867 177.801 0.066 RESID 21 (P): CA 63.820 63.820 64.320 -0.500 RESID 21 (P): CB 31.570 31.570 31.497 0.073 RESID 22 (G): N 111.293 111.293 111.828 -0.535 RESID 22 (G): C 174.342 174.342 174.144 0.198 RESID 22 (G): CA 45.990 45.990 45.037 0.953 RESID 22 (G): H 8.506 8.506 8.622 -0.116 RESID 23 (M): N 118.966 118.966 121.390 -2.424 RESID 23 (M): HA 5.699 5.699 5.595 0.104 RESID 23 (M): C 175.386 175.386 174.943 0.443 RESID 23 (M): CA 55.270 55.270 55.050 0.220 RESID 23 (M): CB 35.890 35.890 34.940 0.950 RESID 23 (M): H 8.017 8.017 7.852 0.165 RESID 24 (T): N 112.647 112.647 122.964 -10.317 RESID 24 (T): HA 4.596 4.596 4.727 -0.131 RESID 24 (T): C 173.407 173.407 173.606 -0.199 RESID 24 (T): CA 60.850 60.850 61.466 -0.616 RESID 24 (T): CB 72.360 72.360 71.852 0.508 RESID 24 (T): H 8.565 8.565 8.917 -0.352 RESID 25 (L): N 126.920 126.920 126.376 0.544 RESID 25 (L): HA 4.296 4.296 4.810 -0.514 RESID 25 (L): C 175.624 175.624 176.503 -0.879 RESID 25 (L): CA 56.170 56.170 54.836 1.335 RESID 25 (L): CB 42.710 42.710 43.265 -0.555 RESID 25 (L): H 9.189 9.189 8.721 0.468 RESID 26 (N): N 127.108 127.108 121.940 5.168 RESID 26 (N): C 173.783 173.783 173.021 0.762 RESID 26 (N): CA 54.100 54.100 52.017 2.083 RESID 26 (N): CB 40.370 40.370 40.429 -0.059 RESID 26 (N): H 9.000 9.000 8.800 0.200 RESID 27 (E): N 108.990 108.990 123.510 -14.520 RESID 27 (E): CA 56.610 56.610 55.642 0.968 RESID 27 (E): H 7.631 7.631 8.332 -0.701 RESID 30 (V): C 177.011 177.011 176.734 0.277 RESID 30 (V): CA 55.230 55.230 62.447 -7.218 RESID 30 (V): CB 30.860 30.860 32.116 -1.256 RESID 31 (Q): N 125.960 125.960 128.993 -3.033 RESID 31 (Q): CA 58.430 58.430 58.166 0.264 RESID 31 (Q): CB 29.130 29.130 28.578 0.552 RESID 31 (Q): H 7.880 7.880 8.890 -1.010 RESID 34 (I): HA 4.660 4.660 4.985 -0.325 RESID 34 (I): C 178.642 178.642 176.456 2.186 RESID 34 (I): CA 54.970 54.970 61.062 -6.092 RESID 34 (I): CB 42.000 42.000 38.274 3.726 RESID 35 (T): N 110.980 110.980 112.301 -1.321 RESID 35 (T): CA 61.070 61.070 63.285 -2.215 RESID 35 (T): CB 69.090 69.090 69.342 -0.252 RESID 35 (T): H 7.825 7.825 8.107 -0.282 RESID 36 (Q): HA 5.624 5.624 5.071 0.553 RESID 36 (Q): C 174.178 174.178 174.379 -0.201 RESID 36 (Q): CA 55.090 55.090 54.802 0.288 RESID 36 (Q): CB 32.290 32.290 30.222 2.068 RESID 37 (W): N 123.942 123.942 128.942 -5.000 RESID 37 (W): HA 5.576 5.576 5.032 0.544 RESID 37 (W): C 174.959 174.959 173.808 1.151 RESID 37 (W): CA 53.630 53.630 56.226 -2.596 RESID 37 (W): CB 32.950 32.950 34.183 -1.233 RESID 37 (W): H 9.242 9.242 9.114 0.128 RESID 38 (I): N 121.559 121.559 124.630 -3.071 RESID 38 (I): HA 5.279 5.279 5.234 0.045 RESID 38 (I): CA 59.430 59.430 60.011 -0.581 RESID 38 (I): CB 39.240 39.240 40.460 -1.220 RESID 38 (I): H 8.778 8.778 7.825 0.953 RESID 39 (V): N 128.719 128.719 127.003 1.716 RESID 39 (V): HA 4.581 4.581 4.931 -0.350 RESID 39 (V): C 175.175 175.175 174.895 0.280 RESID 39 (V): CA 61.250 61.250 60.537 0.713 RESID 39 (V): CB 35.850 35.850 35.080 0.770 RESID 39 (V): H 9.533 9.533 9.124 0.409 RESID 40 (D): N 128.451 128.451 128.283 0.168 RESID 40 (D): HA 5.218 5.218 5.482 -0.264 RESID 40 (D): C 175.157 175.157 174.949 0.208 RESID 40 (D): CA 55.310 55.310 53.872 1.438 RESID 40 (D): CB 42.500 42.500 42.611 -0.111 RESID 40 (D): H 9.165 9.165 9.055 0.110 RESID 41 (M): N 120.544 120.544 125.302 -4.758 RESID 41 (M): HA 5.467 5.467 5.283 0.184 RESID 41 (M): C 173.590 173.590 174.419 -0.829 RESID 41 (M): CA 54.610 54.610 54.312 0.298 RESID 41 (M): CB 37.490 37.490 36.262 1.228 RESID 41 (M): H 8.756 8.756 9.049 -0.293 RESID 42 (E): N 125.740 125.740 128.644 -2.904 RESID 42 (E): HA 5.010 5.010 5.036 -0.026 RESID 42 (E): C 177.323 177.323 177.232 0.091 RESID 42 (E): CA 54.480 54.480 55.127 -0.647 RESID 42 (E): CB 32.260 32.260 32.258 0.002 RESID 42 (E): H 8.706 8.706 8.725 -0.019 RESID 43 (G): N 111.314 111.314 113.623 -2.309 RESID 43 (G): C 174.121 174.121 173.442 0.679 RESID 43 (G): CA 45.390 45.390 44.962 0.428 RESID 43 (G): H 8.917 8.917 8.740 0.177 RESID 44 (A): N 128.665 128.665 126.675 1.990 RESID 44 (A): CA 51.060 51.060 50.235 0.825 RESID 44 (A): CB 18.470 18.470 18.810 -0.340 RESID 44 (A): H 8.918 8.918 8.499 0.419 RESID 45 (P): HA 4.300 4.300 4.107 0.193 RESID 45 (P): C 177.598 177.598 177.368 0.230 RESID 45 (P): CA 63.410 63.410 64.711 -1.301 RESID 45 (P): CB 31.790 31.790 31.019 0.771 RESID 46 (G): N 111.319 111.319 113.775 -2.456 RESID 46 (G): C 174.290 174.290 174.615 -0.325 RESID 46 (G): CA 45.910 45.910 45.137 0.773 RESID 46 (G): H 9.449 9.449 9.434 0.015 RESID 47 (T): N 107.981 107.981 112.362 -4.381 RESID 47 (T): HA 4.801 4.801 4.509 0.292 RESID 47 (T): C 176.158 176.158 176.414 -0.256 RESID 47 (T): CA 60.380 60.380 60.191 0.189 RESID 47 (T): CB 73.420 73.420 71.163 2.257 RESID 47 (T): H 7.426 7.426 7.561 -0.135 RESID 48 (L): N 119.132 119.132 120.657 -1.525 RESID 48 (L): HA 4.057 4.057 4.046 0.011 RESID 48 (L): C 175.907 175.907 176.910 -1.003 RESID 48 (L): CA 56.490 56.490 56.716 -0.226 RESID 48 (L): CB 41.620 41.620 41.487 0.133 RESID 48 (L): H 8.966 8.966 8.892 0.074 RESID 49 (Y): N 113.649 113.649 115.281 -1.632 RESID 49 (Y): HA 4.825 4.825 4.878 -0.053 RESID 49 (Y): C 174.634 174.634 174.837 -0.203 RESID 49 (Y): CA 56.110 56.110 55.583 0.527 RESID 49 (Y): CB 38.390 38.390 38.267 0.123 RESID 49 (Y): H 7.205 7.205 7.596 -0.391 RESID 50 (E): N 122.006 122.006 121.962 0.044 RESID 50 (E): HA 3.477 3.477 4.008 -0.531 RESID 50 (E): C 177.182 177.182 177.726 -0.544 RESID 50 (E): CA 58.100 58.100 58.182 -0.082 RESID 50 (E): CB 30.040 30.040 29.149 0.891 RESID 50 (E): H 6.934 6.934 7.622 -0.688 RESID 51 (G): N 115.165 115.165 116.050 -0.885 RESID 51 (G): C 173.997 173.997 174.431 -0.434 RESID 51 (G): CA 45.500 45.500 44.967 0.533 RESID 51 (G): H 8.752 8.752 8.663 0.089 RESID 52 (E): N 120.251 120.251 122.645 -2.394 RESID 52 (E): HA 3.970 3.970 4.218 -0.248 RESID 52 (E): CA 56.440 56.440 55.958 0.482 RESID 52 (E): CB 32.700 32.700 30.287 2.413 RESID 52 (E): H 7.900 7.900 8.261 -0.361 RESID 53 (K): N 120.435 120.435 123.001 -2.566 RESID 53 (K): HA 4.686 4.686 4.825 -0.139 RESID 53 (K): C 175.285 175.285 175.591 -0.306 RESID 53 (K): CA 55.380 55.380 54.871 0.509 RESID 53 (K): CB 34.060 34.060 34.196 -0.136 RESID 53 (K): H 8.046 8.046 8.222 -0.176 RESID 54 (F): N 122.724 122.724 121.832 0.892 RESID 54 (F): HA 5.520 5.520 4.783 0.737 RESID 54 (F): C 175.151 175.151 174.975 0.176 RESID 54 (F): CA 54.690 54.690 56.863 -2.173 RESID 54 (F): CB 43.600 43.600 42.561 1.039 RESID 54 (F): H 9.082 9.082 8.833 0.249 RESID 55 (Q): N 121.971 121.971 122.980 -1.009 RESID 55 (Q): HA 5.351 5.351 5.098 0.253 RESID 55 (Q): C 173.802 173.802 174.474 -0.672 RESID 55 (Q): CA 56.200 56.200 54.800 1.399 RESID 55 (Q): CB 34.320 34.320 30.374 3.946 RESID 55 (Q): H 10.001 10.001 9.138 0.863 RESID 56 (L): N 124.898 124.898 127.348 -2.450 RESID 56 (L): HA 4.692 4.692 5.180 -0.488 RESID 56 (L): C 174.265 174.265 175.322 -1.057 RESID 56 (L): CA 53.420 53.420 53.417 0.003 RESID 56 (L): CB 46.690 46.690 44.476 2.214 RESID 56 (L): H 9.573 9.573 9.251 0.322 RESID 57 (L): N 124.234 124.234 124.261 -0.027 RESID 57 (L): HA 5.170 5.170 5.196 -0.026 RESID 57 (L): C 174.551 174.551 174.709 -0.158 RESID 57 (L): CA 53.670 53.670 53.289 0.381 RESID 57 (L): CB 45.520 45.520 44.913 0.607 RESID 57 (L): H 8.890 8.890 8.882 0.008 RESID 58 (F): N 124.003 124.003 127.864 -3.861 RESID 58 (F): HA 4.750 4.750 5.101 -0.351 RESID 58 (F): C 174.407 174.407 175.196 -0.789 RESID 58 (F): CA 56.000 56.000 56.072 -0.072 RESID 58 (F): CB 42.940 42.940 41.066 1.874 RESID 58 (F): H 9.134 9.134 9.436 -0.302 RESID 59 (K): N 120.089 120.089 123.702 -3.613 RESID 59 (K): HA 4.883 4.883 5.014 -0.131 RESID 59 (K): C 175.192 175.192 175.515 -0.323 RESID 59 (K): CA 54.820 54.820 54.876 -0.056 RESID 59 (K): CB 35.530 35.530 33.587 1.943 RESID 59 (K): H 8.732 8.732 8.581 0.151 RESID 60 (F): N 123.988 123.988 125.165 -1.177 RESID 60 (F): HA 4.304 4.304 4.400 -0.096 RESID 60 (F): C 174.636 174.636 175.149 -0.513 RESID 60 (F): CA 57.250 57.250 57.711 -0.461 RESID 60 (F): CB 41.160 41.160 40.038 1.122 RESID 60 (F): H 8.649 8.649 8.667 -0.018 RESID 61 (S): N 117.599 117.599 117.109 0.490 RESID 61 (S): C 174.771 174.771 174.790 -0.019 RESID 61 (S): CA 57.130 57.130 57.097 0.033 RESID 61 (S): CB 66.030 66.030 65.261 0.769 RESID 61 (S): H 8.066 8.066 8.455 -0.389 RESID 62 (S): N 119.994 119.994 114.400 5.594 RESID 62 (S): CA 61.650 61.650 60.014 1.636 RESID 62 (S): H 8.265 8.265 8.679 -0.414 RESID 63 (R): HA 4.450 4.450 4.329 0.121 RESID 63 (R): C 175.086 175.086 177.107 -2.021 RESID 63 (R): CA 57.670 57.670 56.850 0.820 RESID 63 (R): CB 30.050 30.050 30.681 -0.631 RESID 64 (Y): N 120.957 120.957 123.740 -2.783 RESID 64 (Y): CA 59.680 59.680 58.103 1.577 RESID 64 (Y): CB 38.720 38.720 39.445 -0.725 RESID 64 (Y): H 7.471 7.471 7.982 -0.511 RESID 65 (P): HA 3.670 3.670 3.521 0.149 RESID 65 (P): C 174.345 174.345 177.088 -2.743 RESID 65 (P): CA 63.460 63.460 63.623 -0.163 RESID 65 (P): CB 33.370 33.370 31.780 1.590 RESID 66 (F): N 126.070 126.070 120.953 5.117 RESID 66 (F): HA 4.243 4.243 4.250 -0.007 RESID 66 (F): C 175.867 175.867 175.279 0.588 RESID 66 (F): CA 61.080 61.080 61.297 -0.217 RESID 66 (F): CB 38.010 38.010 39.479 -1.469 RESID 66 (F): H 8.630 8.630 8.258 0.372 RESID 67 (D): N 118.021 118.021 117.799 0.222 RESID 67 (D): HA 3.959 3.959 4.579 -0.620 RESID 67 (D): CA 5.630 5.630 53.082 -47.452 RESID 67 (D): CB 34.840 34.840 43.125 -8.285 RESID 67 (D): H 7.126 7.126 8.454 -1.328 RESID 68 (S): N 120.730 120.730 115.947 4.783 RESID 68 (S): CA 55.750 55.750 55.187 0.563 RESID 68 (S): CB 61.900 61.900 62.901 -1.001 RESID 68 (S): H 8.091 8.091 7.837 0.254 RESID 69 (P): HA 4.356 4.356 4.409 -0.053 RESID 69 (P): CA 62.080 62.080 62.361 -0.281 RESID 69 (P): CB 32.710 32.710 32.484 0.226 RESID 70 (Q): N 119.493 119.493 119.781 -0.288 RESID 70 (Q): CA 55.070 55.070 55.068 0.002 RESID 70 (Q): CB 30.490 30.490 29.849 0.641 RESID 70 (Q): H 8.049 8.049 8.045 0.004 RESID 71 (V): HA 4.400 4.400 4.448 -0.048 RESID 71 (V): CA 59.810 59.810 60.395 -0.585 RESID 71 (V): CB 32.840 32.840 32.851 -0.011 RESID 72 (M): N 120.767 120.767 122.339 -1.572 RESID 72 (M): HA 4.731 4.731 4.732 -0.001 RESID 72 (M): C 174.779 174.779 174.698 0.081 RESID 72 (M): CA 54.390 54.390 53.815 0.575 RESID 72 (M): CB 36.140 36.140 37.734 -1.594 RESID 72 (M): H 8.245 8.245 8.206 0.039 RESID 73 (F): N 120.458 120.458 120.765 -0.307 RESID 73 (F): HA 5.214 5.214 5.186 0.028 RESID 73 (F): C 175.404 175.404 176.507 -1.103 RESID 73 (F): CA 59.580 59.580 58.046 1.534 RESID 73 (F): CB 40.620 40.620 39.922 0.698 RESID 73 (F): H 9.193 9.193 8.884 0.309 RESID 74 (T): N 113.842 113.842 118.878 -5.036 RESID 74 (T): HA 4.777 4.777 4.716 0.061 RESID 74 (T): C 173.551 173.551 174.017 -0.466 RESID 74 (T): CA 59.580 59.580 61.796 -2.216 RESID 74 (T): CB 71.300 71.300 70.703 0.597 RESID 74 (T): H 8.894 8.894 8.916 -0.022 RESID 75 (G): N 109.259 109.259 113.307 -4.048 RESID 75 (G): C 173.980 173.980 173.760 0.220 RESID 75 (G): CA 44.710 44.710 45.021 -0.311 RESID 75 (G): H 8.058 8.058 8.254 -0.196 RESID 76 (E): N 116.661 116.661 120.175 -3.514 RESID 76 (E): HA 4.141 4.141 4.083 0.057 RESID 76 (E): C 176.624 176.624 176.938 -0.314 RESID 76 (E): CA 58.040 58.040 57.283 0.757 RESID 76 (E): CB 30.910 30.910 29.874 1.036 RESID 76 (E): H 8.356 8.356 8.529 -0.173 RESID 77 (N): N 118.469 118.469 119.621 -1.152 RESID 77 (N): HA 5.110 5.110 4.744 0.366 RESID 77 (N): C 176.525 176.525 174.016 2.509 RESID 77 (N): CA 52.240 52.240 52.723 -0.483 RESID 77 (N): CB 39.710 39.710 37.567 2.143 RESID 77 (N): H 8.614 8.614 8.306 0.308 RESID 78 (I): N 117.605 117.605 123.565 -5.960 RESID 78 (I): CA 59.390 59.390 57.020 2.369 RESID 78 (I): CB 41.640 41.640 37.236 4.404 RESID 78 (I): H 7.736 7.736 7.743 -0.007 RESID 79 (P): C 176.134 176.134 175.433 0.701 RESID 79 (P): CA 62.830 62.830 61.851 0.979 RESID 79 (P): CB 31.160 31.160 32.127 -0.967 RESID 80 (V): N 123.378 123.378 120.503 2.875 RESID 80 (V): CA 62.830 62.830 62.220 0.610 RESID 80 (V): CB 29.920 29.920 32.750 -2.830 RESID 80 (V): H 8.297 8.297 8.665 -0.368 RESID 82 (P): C 176.169 176.169 176.492 -0.323 RESID 82 (P): CA 64.710 64.710 64.760 -0.049 RESID 82 (P): CB 31.670 31.670 31.816 -0.146 RESID 83 (H): N 121.199 121.199 114.161 7.038 RESID 83 (H): HA 4.841 4.841 4.803 0.039 RESID 83 (H): C 173.457 173.457 174.241 -0.784 RESID 83 (H): CA 54.680 54.680 55.801 -1.121 RESID 83 (H): CB 31.230 31.230 29.860 1.370 RESID 83 (H): H 10.996 10.996 8.709 2.287 RESID 84 (V): N 121.050 121.050 120.400 0.650 RESID 84 (V): HA 4.777 4.777 4.867 -0.090 RESID 84 (V): C 175.155 175.155 174.353 0.802 RESID 84 (V): CA 61.100 61.100 60.753 0.347 RESID 84 (V): CB 34.110 34.110 33.939 0.171 RESID 84 (V): H 8.058 8.058 7.415 0.643 RESID 85 (Y): N 126.195 126.195 124.600 1.595 RESID 85 (Y): HA 4.685 4.685 4.627 0.058 RESID 85 (Y): C 179.268 179.268 176.805 2.463 RESID 85 (Y): CA 59.390 59.390 57.306 2.084 RESID 85 (Y): CB 41.270 41.270 41.191 0.078 RESID 85 (Y): H 9.136 9.136 8.902 0.234 RESID 86 (S): N 115.546 115.546 117.471 -1.925 RESID 86 (S): HA 3.935 3.935 4.205 -0.270 RESID 86 (S): C 174.309 174.309 175.052 -0.743 RESID 86 (S): CA 61.890 61.890 60.316 1.574 RESID 86 (S): CB 62.230 62.230 63.407 -1.177 RESID 86 (S): H 10.052 10.052 8.932 1.120 RESID 87 (N): N 116.470 116.470 115.856 0.614 RESID 87 (N): C 175.624 175.624 176.390 -0.766 RESID 87 (N): CA 52.340 52.340 52.505 -0.165 RESID 87 (N): CB 37.490 37.490 37.622 -0.132 RESID 87 (N): H 7.331 7.331 8.044 -0.713 RESID 88 (G): N 108.412 108.412 108.144 0.268 RESID 88 (G): C 174.247 174.247 174.195 0.052 RESID 88 (G): CA 45.910 45.910 45.364 0.546 RESID 88 (G): H 8.737 8.737 8.340 0.397 RESID 89 (H): N 119.508 119.508 121.799 -2.291 RESID 89 (H): CA 56.300 56.300 57.450 -1.150 RESID 89 (H): CB 31.860 31.860 30.588 1.272 RESID 89 (H): H 7.494 7.494 8.767 -1.273 RESID 90 (I): HA 4.414 4.414 4.536 -0.122 RESID 90 (I): C 174.510 174.510 175.175 -0.665 RESID 90 (I): CA 58.320 58.320 60.000 -1.680 RESID 90 (I): CB 39.280 39.280 39.227 0.053 RESID 91 (C): N 123.587 123.587 128.304 -4.717 RESID 91 (C): CA 63.580 63.580 57.868 5.712 RESID 91 (C): CB 33.390 33.390 27.305 6.085 RESID 91 (C): H 7.304 7.304 8.999 -1.695 RESID 92 (L): HA 4.670 4.670 4.848 -0.178 RESID 92 (L): C 175.822 175.822 177.972 -2.150 RESID 92 (L): CA 59.460 59.460 52.841 6.619 RESID 92 (L): CB 41.420 41.420 45.100 -3.680 RESID 93 (S): N 111.707 111.707 119.959 -8.252 RESID 93 (S): HA 4.331 4.331 4.418 -0.087 RESID 93 (S): C 177.433 177.433 176.481 0.952 RESID 93 (S): CA 62.150 62.150 60.897 1.253 RESID 93 (S): H 9.037 9.037 8.801 0.236 RESID 94 (I): N 118.993 118.993 116.631 2.362 RESID 94 (I): HA 173.538 173.538 3.971 169.567 RESID 94 (I): CA 64.310 64.310 63.545 0.765 RESID 94 (I): CB 37.900 37.900 37.403 0.497 RESID 94 (I): H 7.859 7.859 8.124 -0.265 RESID 95 (L): N 113.763 113.763 117.446 -3.683 RESID 95 (L): HA 4.652 4.652 4.340 0.312 RESID 95 (L): C 178.458 178.458 177.278 1.180 RESID 95 (L): CA 55.330 55.330 55.519 -0.189 RESID 95 (L): CB 42.080 42.080 42.265 -0.185 RESID 95 (L): H 7.351 7.351 7.683 -0.332 RESID 96 (T): N 109.929 109.929 109.368 0.561 RESID 96 (T): HA 4.338 4.338 4.256 0.082 RESID 96 (T): C 175.947 175.947 176.704 -0.757 RESID 96 (T): CA 60.960 60.960 62.695 -1.735 RESID 96 (T): CB 69.280 69.280 69.377 -0.097 RESID 96 (T): H 7.794 7.794 7.676 0.118 RESID 97 (E): N 123.314 123.314 121.259 2.055 RESID 97 (E): HA 4.317 4.317 4.190 0.127 RESID 97 (E): C 176.907 176.907 177.384 -0.477 RESID 97 (E): CA 58.680 58.680 58.706 -0.027 RESID 97 (E): CB 30.790 30.790 29.881 0.909 RESID 97 (E): H 8.913 8.913 8.055 0.858 RESID 98 (D): N 116.420 116.420 117.395 -0.975 RESID 98 (D): CA 54.190 54.190 53.551 0.639 RESID 98 (D): CB 41.500 41.500 41.008 0.492 RESID 98 (D): H 8.124 8.124 8.052 0.072 RESID 99 (W): HA 4.420 4.420 4.566 -0.146 RESID 99 (W): C 176.495 176.495 175.526 0.969 RESID 99 (W): CA 59.430 59.430 58.681 0.749 RESID 99 (W): CB 29.580 29.580 30.112 -0.532 RESID 100 (S): N 120.993 120.993 121.175 -0.182 RESID 100 (S): CA 55.370 55.370 53.962 1.408 RESID 100 (S): CB 64.860 64.860 64.760 0.100 RESID 100 (S): H 5.703 5.703 6.806 -1.103 RESID 101 (P): HA 4.193 4.193 4.307 -0.114 RESID 101 (P): C 175.227 175.227 176.354 -1.127 RESID 101 (P): CA 63.700 63.700 64.625 -0.925 RESID 101 (P): CB 31.420 31.420 31.823 -0.403 RESID 102 (A): N 118.668 118.668 117.626 1.042 RESID 102 (A): HA 4.094 4.094 4.106 -0.012 RESID 102 (A): C 178.797 178.797 177.787 1.010 RESID 102 (A): CA 52.830 52.830 52.367 0.463 RESID 102 (A): CB 19.010 19.010 18.866 0.144 RESID 102 (A): H 7.290 7.290 7.214 0.076 RESID 103 (L): N 119.365 119.365 119.617 -0.252 RESID 103 (L): CA 54.210 54.210 54.362 -0.152 RESID 103 (L): CB 41.710 41.710 42.227 -0.517 RESID 103 (L): H 7.263 7.263 7.110 0.153 RESID 104 (S): HA 4.381 4.381 4.807 -0.426 RESID 104 (S): C 175.278 175.278 175.710 -0.432 RESID 104 (S): CA 56.500 56.500 56.689 -0.189 RESID 104 (S): CB 66.770 66.770 66.109 0.660 RESID 105 (V): N 123.025 123.025 122.344 0.681 RESID 105 (V): HA 3.612 3.612 3.813 -0.201 RESID 105 (V): C 179.053 179.053 177.347 1.706 RESID 105 (V): CA 68.070 68.070 66.954 1.116 RESID 105 (V): CB 31.620 31.620 31.601 0.019 RESID 105 (V): H 9.841 9.841 9.154 0.687 RESID 106 (Q): N 121.218 121.218 120.299 0.919 RESID 106 (Q): HA 3.855 3.855 3.930 -0.075 RESID 106 (Q): C 177.698 177.698 178.276 -0.578 RESID 106 (Q): CA 61.130 61.130 59.475 1.655 RESID 106 (Q): CB 28.230 28.230 28.384 -0.154 RESID 106 (Q): H 9.109 9.109 8.635 0.474 RESID 107 (S): N 115.531 115.531 116.318 -0.787 RESID 107 (S): C 177.828 177.828 176.862 0.966 RESID 107 (S): CA 62.500 62.500 62.473 0.027 RESID 107 (S): CB 62.670 62.670 62.834 -0.164 RESID 107 (S): H 8.209 8.209 8.175 0.034 RESID 108 (V): N 123.756 123.756 122.298 1.458 RESID 108 (V): HA 3.661 3.661 3.713 -0.052 RESID 108 (V): C 178.087 178.087 177.770 0.317 RESID 108 (V): CA 66.970 66.970 66.698 0.272 RESID 108 (V): CB 31.710 31.710 31.852 -0.142 RESID 108 (V): H 8.256 8.256 7.878 0.378 RESID 109 (C): N 118.175 118.175 118.205 -0.030 RESID 109 (C): HA 3.935 3.935 4.188 -0.253 RESID 109 (C): C 176.918 176.918 176.924 -0.006 RESID 109 (C): CA 65.890 65.890 64.513 1.377 RESID 109 (C): CB 27.800 27.800 26.950 0.850 RESID 109 (C): H 8.781 8.781 8.489 0.292 RESID 110 (L): N 118.491 118.491 121.391 -2.900 RESID 110 (L): HA 4.110 4.110 3.929 0.181 RESID 110 (L): C 180.150 180.150 178.907 1.243 RESID 110 (L): CA 58.480 58.480 58.370 0.110 RESID 110 (L): CB 41.010 41.010 41.436 -0.426 RESID 110 (L): H 8.543 8.543 8.788 -0.245 RESID 111 (S): N 117.917 117.917 116.101 1.816 RESID 111 (S): C 177.009 177.009 176.703 0.306 RESID 111 (S): CA 63.050 63.050 62.665 0.385 RESID 111 (S): CB 62.980 62.980 62.763 0.217 RESID 111 (S): H 8.181 8.181 8.178 0.003 RESID 112 (I): N 124.764 124.764 123.398 1.366 RESID 112 (I): HA 3.673 3.673 3.635 0.038 RESID 112 (I): C 177.441 177.441 177.848 -0.407 RESID 112 (I): CA 65.430 65.430 65.569 -0.139 RESID 112 (I): CB 37.950 37.950 37.807 0.143 RESID 112 (I): H 8.249 8.249 7.943 0.306 RESID 113 (I): N 121.123 121.123 121.140 -0.017 RESID 113 (I): HA 3.596 3.596 3.593 0.003 RESID 113 (I): C 179.525 179.525 178.333 1.192 RESID 113 (I): CA 66.260 66.260 65.977 0.283 RESID 113 (I): CB 38.780 38.780 37.681 1.099 RESID 113 (I): H 8.415 8.415 8.475 -0.060 RESID 114 (S): N 115.247 115.247 115.528 -0.281 RESID 114 (S): HA 4.300 4.300 4.167 0.133 RESID 114 (S): C 176.915 176.915 176.518 0.397 RESID 114 (S): CA 61.510 61.510 61.983 -0.473 RESID 114 (S): CB 62.990 62.990 63.069 -0.078 RESID 114 (S): H 8.241 8.241 8.277 -0.036 RESID 115 (M): N 122.921 122.921 122.667 0.254 RESID 115 (M): C 179.552 179.552 177.380 2.172 RESID 115 (M): CA 59.030 59.030 58.944 0.086 RESID 115 (M): CB 33.040 33.040 32.526 0.514 RESID 115 (M): H 8.216 8.216 8.071 0.145 RESID 116 (L): N 120.553 120.553 116.427 4.126 RESID 116 (L): HA 4.077 4.077 3.951 0.126 RESID 116 (L): C 179.264 179.264 179.070 0.194 RESID 116 (L): CA 58.770 58.770 57.095 1.675 RESID 116 (L): CB 40.630 40.630 41.719 -1.089 RESID 116 (L): H 7.981 7.981 8.080 -0.099 RESID 117 (S): N 114.100 114.100 112.640 1.460 RESID 117 (S): HA 4.342 4.342 4.400 -0.058 RESID 117 (S): C 175.042 175.042 175.232 -0.190 RESID 117 (S): CA 61.700 61.700 60.087 1.613 RESID 117 (S): CB 63.120 63.120 63.821 -0.701 RESID 117 (S): H 8.467 8.467 8.079 0.388 RESID 118 (S): N 113.628 113.628 117.857 -4.229 RESID 118 (S): HA 4.485 4.485 4.688 -0.203 RESID 118 (S): C 174.142 174.142 173.636 0.506 RESID 118 (S): CA 59.000 59.000 56.494 2.506 RESID 118 (S): CB 64.040 64.040 63.546 0.494 RESID 118 (S): H 8.037 8.037 7.867 0.170 RESID 119 (C): N 122.293 122.293 128.127 -5.834 RESID 119 (C): CA 59.190 59.190 59.902 -0.712 RESID 119 (C): CB 28.270 28.270 28.444 -0.174 RESID 119 (C): H 7.250 7.250 8.726 -1.476 RESID 120 (K): HA 4.540 4.540 4.529 0.011 RESID 120 (K): C 176.345 176.345 176.089 0.256 RESID 120 (K): CA 65.050 65.050 55.158 9.892 RESID 120 (K): CB 33.550 33.550 33.495 0.055 RESID 121 (E): N 120.936 120.936 117.882 3.054 RESID 121 (E): HA 4.229 4.229 4.450 -0.221 RESID 121 (E): C 174.053 174.053 175.370 -1.317 RESID 121 (E): CA 56.190 56.190 55.524 0.666 RESID 121 (E): CB 32.690 32.690 31.323 1.367 RESID 121 (E): H 7.700 7.700 8.274 -0.574 RESID 122 (K): N 127.472 127.472 122.125 5.347 RESID 122 (K): HA 3.862 3.862 4.290 -0.428 RESID 122 (K): C 174.440 174.440 176.271 -1.831 RESID 122 (K): CA 58.280 58.280 56.551 1.729 RESID 122 (K): CB 32.410 32.410 32.682 -0.272 RESID 122 (K): H 8.890 8.890 8.461 0.429 RESID 123 (R): N 123.268 123.268 123.125 0.143 RESID 123 (R): HA 4.270 4.270 4.584 -0.314 RESID 123 (R): C 172.653 172.653 175.757 -3.104 RESID 123 (R): CA 54.580 54.580 55.209 -0.629 RESID 123 (R): CB 32.230 32.230 32.570 -0.340 RESID 123 (R): H 6.841 6.841 8.548 -1.707 RESID 124 (R): N 116.787 116.787 123.884 -7.097 RESID 124 (R): CA 54.710 54.710 54.473 0.237 RESID 124 (R): CB 29.080 29.080 29.702 -0.622 RESID 124 (R): H 8.044 8.044 8.368 -0.324 RESID 126 (P): CA 64.800 64.800 64.390 0.410 RESID 126 (P): CB 31.780 31.780 32.070 -0.290 RESID 127 (D): N 115.165 115.165 117.655 -2.490 RESID 127 (D): HA 5.124 5.124 4.685 0.439 RESID 127 (D): C 172.871 172.871 176.119 -3.248 RESID 127 (D): CA 52.670 52.670 53.271 -0.601 RESID 127 (D): CB 39.140 39.140 40.950 -1.810 RESID 127 (D): H 8.711 8.711 7.971 0.740 RESID 128 (N): N 127.858 127.858 123.704 4.154 RESID 128 (N): CA 56.480 56.480 55.545 0.935 RESID 128 (N): CB 38.560 38.560 38.571 -0.011 RESID 128 (N): H 8.502 8.502 9.048 -0.546 RESID 129 (S): C 176.346 176.346 176.173 0.173 RESID 129 (S): CA 62.330 62.330 61.345 0.985 RESID 130 (F): N 121.897 121.897 125.017 -3.120 RESID 130 (F): HA 4.120 4.120 4.200 -0.080 RESID 130 (F): C 177.740 177.740 176.949 0.791 RESID 130 (F): CA 60.960 60.960 61.825 -0.865 RESID 130 (F): CB 39.760 39.760 39.036 0.723 RESID 130 (F): H 8.022 8.022 8.356 -0.334 RESID 131 (Y): N 122.173 122.173 120.950 1.223 RESID 131 (Y): HA 3.746 3.746 3.990 -0.244 RESID 131 (Y): C 178.140 178.140 177.087 1.053 RESID 131 (Y): CA 62.290 62.290 61.697 0.593 RESID 131 (Y): CB 39.540 39.540 38.468 1.072 RESID 131 (Y): H 8.871 8.871 8.204 0.667 RESID 132 (V): N 116.993 116.993 117.320 -0.327 RESID 132 (V): C 178.082 178.082 178.132 -0.050 RESID 132 (V): CA 66.330 66.330 66.067 0.263 RESID 132 (V): CB 31.450 31.450 31.622 -0.172 RESID 132 (V): H 8.551 8.551 7.795 0.756 RESID 133 (R): N 118.860 118.860 117.183 1.677 RESID 133 (R): CA 58.980 58.980 58.708 0.272 RESID 133 (R): CB 30.250 30.250 30.597 -0.347 RESID 133 (R): H 7.545 7.545 8.123 -0.578 RESID 134 (T): CA 62.280 62.280 60.046 2.234 RESID 134 (T): CB 69.790 69.790 68.751 1.039 RESID 135 (C): N 125.959 125.959 119.109 6.850 RESID 135 (C): CA 59.760 59.760 60.623 -0.863 RESID 135 (C): CB 39.010 39.010 26.672 12.338 RESID 135 (C): H 7.881 7.881 7.270 0.611 RESID 136 (N): HA 4.010 4.010 4.741 -0.731 RESID 136 (N): C 177.768 177.768 175.467 2.301 RESID 136 (N): CA 54.160 54.160 53.942 0.218 RESID 136 (N): CB 38.470 38.470 38.310 0.160 RESID 137 (K): N 119.224 119.224 119.095 0.129 RESID 137 (K): HA 4.196 4.196 4.446 -0.250 RESID 137 (K): C 176.185 176.185 176.379 -0.194 RESID 137 (K): CA 56.980 56.980 57.229 -0.249 RESID 137 (K): CB 32.870 32.870 34.078 -1.208 RESID 137 (K): H 7.678 7.678 7.807 -0.129 RESID 138 (N): N 117.174 117.174 117.211 -0.037 RESID 138 (N): CA 51.530 51.530 51.645 -0.116 RESID 138 (N): CB 38.940 38.940 39.740 -0.800 RESID 138 (N): H 7.969 7.969 8.081 -0.112 RESID 139 (P): HA 4.398 4.398 4.719 -0.321 RESID 139 (P): C 177.335 177.335 176.947 0.388 RESID 139 (P): CA 63.850 63.850 62.654 1.196 RESID 139 (P): CB 32.110 32.110 32.688 -0.578 RESID 140 (K): N 118.218 118.218 122.034 -3.816 RESID 140 (K): HA 32.650 32.650 4.344 28.306 RESID 140 (K): C 176.564 176.564 177.435 -0.871 RESID 140 (K): CA 56.990 56.990 57.081 -0.091 RESID 140 (K): H 8.108 8.108 8.691 -0.583 RESID 141 (K): N 119.276 119.276 122.270 -2.994 RESID 141 (K): C 177.924 177.924 177.401 0.523 RESID 141 (K): CA 56.100 56.100 57.279 -1.179 RESID 141 (K): CB 29.780 29.780 32.853 -3.074 RESID 141 (K): H 8.135 8.135 8.800 -0.665 RESID 142 (T): N 115.380 115.380 110.105 5.275 RESID 142 (T): CA 61.850 61.850 62.819 -0.969 RESID 142 (T): CB 69.660 69.660 69.296 0.364 RESID 142 (T): H 8.030 8.030 7.985 0.045 RESID 143 (K): C 178.955 178.955 176.698 2.257 RESID 144 (W): N 120.470 120.470 114.759 5.711 RESID 144 (W): C 176.557 176.557 176.099 0.458 RESID 144 (W): CA 57.870 57.870 56.064 1.806 RESID 144 (W): CB 33.000 33.000 28.967 4.033 RESID 144 (W): H 8.094 8.094 7.754 0.340 RESID 145 (W): N 120.330 120.330 122.109 -1.779 RESID 145 (W): CA 57.120 57.120 55.926 1.194 RESID 145 (W): CB 32.850 32.850 28.489 4.361 RESID 145 (W): H 8.488 8.488 6.815 1.673 RESID 146 (Y): C 174.706 174.706 174.276 0.430 RESID 146 (Y): CA 57.430 57.430 55.823 1.607 RESID 146 (Y): CB 38.740 38.740 36.774 1.966 RESID 147 (H): N 121.604 121.604 120.615 0.989 RESID 147 (H): HA 4.186 4.186 3.744 0.442 RESID 147 (H): C 176.874 176.874 175.166 1.708 RESID 147 (H): CA 56.240 56.240 56.364 -0.124 RESID 147 (H): CB 31.200 31.200 29.419 1.781 RESID 147 (H): H 7.886 7.886 6.638 1.248 RESID 148 (D): N 122.629 122.629 126.344 -3.715 RESID 148 (D): HA 4.544 4.544 4.380 0.164 RESID 148 (D): C 175.661 175.661 175.592 0.069 RESID 148 (D): CA 54.180 54.180 53.479 0.701 RESID 148 (D): CB 41.680 41.680 41.304 0.376 RESID 148 (D): H 8.109 8.109 7.825 0.284 RESID 149 (D): N 121.321 121.321 121.604 -0.283 RESID 149 (D): HA 4.654 4.654 4.564 0.090 RESID 149 (D): C 176.551 176.551 176.916 -0.365 RESID 149 (D): CA 54.610 54.610 54.438 0.172 RESID 149 (D): CB 41.360 41.360 41.228 0.132 RESID 149 (D): H 8.395 8.395 8.349 0.046 RESID 150 (T): N 113.450 113.450 116.475 -3.025 RESID 150 (T): HA 4.296 4.296 4.311 -0.015 RESID 150 (T): C 173.994 173.994 174.644 -0.650 RESID 150 (T): CA 62.310 62.310 64.300 -1.990 RESID 150 (T): CB 69.870 69.870 69.059 0.811 RESID 150 (T): H 8.259 8.259 8.346 -0.087 N HA C CA CB H RESID 7 (R): -0.527 0.127 -0.215 0.592 -1.035 0.719 RESID 8 (L): -0.822 0.126 0.608 0.146 0.722 0.492 RESID 9 (Q): -0.916 0.240 0.271 0.630 0.313 -0.196 RESID 10 (K): 0.340 0.190 1.076 -0.012 0.281 -0.404 RESID 11 (E): -0.275 0.105 0.052 2.202 1.479 0.687 RESID 12 (L): 3.279 ----- -0.544 0.474 -0.372 0.671 RESID 13 (L): -0.224 0.057 0.237 0.212 0.562 -0.634 RESID 14 (A): -1.836 0.195 -3.362 0.026 -0.073 -0.433 RESID 15 (L): 2.395 ----- ----- 0.308 0.450 -0.139 RESID 16 (Q): -0.639 -0.082 0.277 0.407 0.724 0.172 RESID 17 (N): -1.533 0.015 -0.177 -0.214 0.561 0.135 RESID 18 (D): 1.651 ----- ----- 1.177 -0.815 -0.038 RESID 21 (P): ----- -0.008 0.066 -0.500 0.073 ----- RESID 22 (G): -0.535 ----- 0.198 0.953 ----- -0.116 RESID 23 (M): -2.424 0.104 0.443 0.220 0.950 0.165 RESID 24 (T): -10.317 -0.131 -0.199 -0.616 0.508 -0.352 RESID 25 (L): 0.544 -0.514 -0.879 1.335 -0.555 0.468 RESID 26 (N): 5.168 ----- 0.762 2.083 -0.059 0.200 RESID 27 (E): -14.520 ----- ----- 0.968 ----- -0.701 RESID 30 (V): ----- ----- 0.277 -7.218 -1.256 ----- RESID 31 (Q): -3.033 ----- ----- 0.264 0.552 -1.010 RESID 34 (I): ----- -0.325 2.186 -6.092 3.726 ----- RESID 35 (T): -1.321 ----- ----- -2.215 -0.252 -0.282 RESID 36 (Q): ----- 0.553 -0.201 0.288 2.068 ----- RESID 37 (W): -5.000 0.544 1.151 -2.596 -1.233 0.128 RESID 38 (I): -3.071 0.045 ----- -0.581 -1.220 0.953 RESID 39 (V): 1.716 -0.350 0.280 0.713 0.770 0.409 RESID 40 (D): 0.168 -0.264 0.208 1.438 -0.111 0.110 RESID 41 (M): -4.758 0.184 -0.829 0.298 1.228 -0.293 RESID 42 (E): -2.904 -0.026 0.091 -0.647 0.002 -0.019 RESID 43 (G): -2.309 ----- 0.679 0.428 ----- 0.177 RESID 44 (A): 1.990 ----- ----- 0.825 -0.340 0.419 RESID 45 (P): ----- 0.193 0.230 -1.301 0.771 ----- RESID 46 (G): -2.456 ----- -0.325 0.773 ----- 0.015 RESID 47 (T): -4.381 0.292 -0.256 0.189 2.257 -0.135 RESID 48 (L): -1.525 0.011 -1.003 -0.226 0.133 0.074 RESID 49 (Y): -1.632 -0.053 -0.203 0.527 0.123 -0.391 RESID 50 (E): 0.044 -0.531 -0.544 -0.082 0.891 -0.688 RESID 51 (G): -0.885 ----- -0.434 0.533 ----- 0.089 RESID 52 (E): -2.394 -0.248 ----- 0.482 2.413 -0.361 RESID 53 (K): -2.566 -0.139 -0.306 0.509 -0.136 -0.176 RESID 54 (F): 0.892 0.737 0.176 -2.173 1.039 0.249 RESID 55 (Q): -1.009 0.253 -0.672 1.399 3.946 0.863 RESID 56 (L): -2.450 -0.488 -1.057 0.003 2.214 0.322 RESID 57 (L): -0.027 -0.026 -0.158 0.381 0.607 0.008 RESID 58 (F): -3.861 -0.351 -0.789 -0.072 1.874 -0.302 RESID 59 (K): -3.613 -0.131 -0.323 -0.056 1.943 0.151 RESID 60 (F): -1.177 -0.096 -0.513 -0.461 1.122 -0.018 RESID 61 (S): 0.490 ----- -0.019 0.033 0.769 -0.389 RESID 62 (S): 5.594 ----- ----- 1.636 ----- -0.414 RESID 63 (R): ----- 0.121 -2.021 0.820 -0.631 ----- RESID 64 (Y): -2.783 ----- ----- 1.577 -0.725 -0.511 RESID 65 (P): ----- 0.149 -2.743 -0.163 1.590 ----- RESID 66 (F): 5.117 -0.007 0.588 -0.217 -1.469 0.372 RESID 67 (D): 0.222 -0.620 ----- -47.452 -8.285 -1.328 RESID 68 (S): 4.783 ----- ----- 0.563 -1.001 0.254 RESID 69 (P): ----- -0.053 ----- -0.281 0.226 ----- RESID 70 (Q): -0.288 ----- ----- 0.002 0.641 0.004 RESID 71 (V): ----- -0.048 ----- -0.585 -0.011 ----- RESID 72 (M): -1.572 -0.001 0.081 0.575 -1.594 0.039 RESID 73 (F): -0.307 0.028 -1.103 1.534 0.698 0.309 RESID 74 (T): -5.036 0.061 -0.466 -2.216 0.597 -0.022 RESID 75 (G): -4.048 ----- 0.220 -0.311 ----- -0.196 RESID 76 (E): -3.514 0.057 -0.314 0.757 1.036 -0.173 RESID 77 (N): -1.152 0.366 2.509 -0.483 2.143 0.308 RESID 78 (I): -5.960 ----- ----- 2.369 4.404 -0.007 RESID 79 (P): ----- ----- 0.701 0.979 -0.967 ----- RESID 80 (V): 2.875 ----- ----- 0.610 -2.830 -0.368 RESID 82 (P): ----- ----- -0.323 -0.049 -0.146 ----- RESID 83 (H): 7.038 0.039 -0.784 -1.121 1.370 2.287 RESID 84 (V): 0.650 -0.090 0.802 0.347 0.171 0.643 RESID 85 (Y): 1.595 0.058 2.463 2.084 0.078 0.234 RESID 86 (S): -1.925 -0.270 -0.743 1.574 -1.177 1.120 RESID 87 (N): 0.614 ----- -0.766 -0.165 -0.132 -0.713 RESID 88 (G): 0.268 ----- 0.052 0.546 ----- 0.397 RESID 89 (H): -2.291 ----- ----- -1.150 1.272 -1.273 RESID 90 (I): ----- -0.122 -0.665 -1.680 0.053 ----- RESID 91 (C): -4.717 ----- ----- 5.712 6.085 -1.695 RESID 92 (L): ----- -0.178 -2.150 6.619 -3.680 ----- RESID 93 (S): -8.252 -0.087 0.952 1.253 ----- 0.236 RESID 94 (I): 2.362 169.567 ----- 0.765 0.497 -0.265 RESID 95 (L): -3.683 0.312 1.180 -0.189 -0.185 -0.332 RESID 96 (T): 0.561 0.082 -0.757 -1.735 -0.097 0.118 RESID 97 (E): 2.055 0.127 -0.477 -0.027 0.909 0.858 RESID 98 (D): -0.975 ----- ----- 0.639 0.492 0.072 RESID 99 (W): ----- -0.146 0.969 0.749 -0.532 ----- RESID 100 (S): -0.182 ----- ----- 1.408 0.100 -1.103 RESID 101 (P): ----- -0.114 -1.127 -0.925 -0.403 ----- RESID 102 (A): 1.042 -0.012 1.010 0.463 0.144 0.076 RESID 103 (L): -0.252 ----- ----- -0.152 -0.517 0.153 RESID 104 (S): ----- -0.426 -0.432 -0.189 0.660 ----- RESID 105 (V): 0.681 -0.201 1.706 1.116 0.019 0.687 RESID 106 (Q): 0.919 -0.075 -0.578 1.655 -0.154 0.474 RESID 107 (S): -0.787 ----- 0.966 0.027 -0.164 0.034 RESID 108 (V): 1.458 -0.052 0.317 0.272 -0.142 0.378 RESID 109 (C): -0.030 -0.253 -0.006 1.377 0.850 0.292 RESID 110 (L): -2.900 0.181 1.243 0.110 -0.426 -0.245 RESID 111 (S): 1.816 ----- 0.306 0.385 0.217 0.003 RESID 112 (I): 1.366 0.038 -0.407 -0.139 0.143 0.306 RESID 113 (I): -0.017 0.003 1.192 0.283 1.099 -0.060 RESID 114 (S): -0.281 0.133 0.397 -0.473 -0.078 -0.036 RESID 115 (M): 0.254 ----- 2.172 0.086 0.514 0.145 RESID 116 (L): 4.126 0.126 0.194 1.675 -1.089 -0.099 RESID 117 (S): 1.460 -0.058 -0.190 1.613 -0.701 0.388 RESID 118 (S): -4.229 -0.203 0.506 2.506 0.494 0.170 RESID 119 (C): -5.834 ----- ----- -0.712 -0.174 -1.476 RESID 120 (K): ----- 0.011 0.256 9.892 0.055 ----- RESID 121 (E): 3.054 -0.221 -1.317 0.666 1.367 -0.574 RESID 122 (K): 5.347 -0.428 -1.831 1.729 -0.272 0.429 RESID 123 (R): 0.143 -0.314 -3.104 -0.629 -0.340 -1.707 RESID 124 (R): -7.097 ----- ----- 0.237 -0.622 -0.324 RESID 126 (P): ----- ----- ----- 0.410 -0.290 ----- RESID 127 (D): -2.490 0.439 -3.248 -0.601 -1.810 0.740 RESID 128 (N): 4.154 ----- ----- 0.935 -0.011 -0.546 RESID 129 (S): ----- ----- 0.173 0.985 ----- ----- RESID 130 (F): -3.120 -0.080 0.791 -0.865 0.723 -0.334 RESID 131 (Y): 1.223 -0.244 1.053 0.593 1.072 0.667 RESID 132 (V): -0.327 ----- -0.050 0.263 -0.172 0.756 RESID 133 (R): 1.677 ----- ----- 0.272 -0.347 -0.578 RESID 134 (T): ----- ----- ----- 2.234 1.039 ----- RESID 135 (C): 6.850 ----- ----- -0.863 12.338 0.611 RESID 136 (N): ----- -0.731 2.301 0.218 0.160 ----- RESID 137 (K): 0.129 -0.250 -0.194 -0.249 -1.208 -0.129 RESID 138 (N): -0.037 ----- ----- -0.116 -0.800 -0.112 RESID 139 (P): ----- -0.321 0.388 1.196 -0.578 ----- RESID 140 (K): -3.816 28.306 -0.871 -0.091 ----- -0.583 RESID 141 (K): -2.994 ----- 0.523 -1.179 -3.074 -0.665 RESID 142 (T): 5.275 ----- ----- -0.969 0.364 0.045 RESID 143 (K): ----- ----- 2.257 ----- ----- ----- RESID 144 (W): 5.711 ----- 0.458 1.806 4.033 0.340 RESID 145 (W): -1.779 ----- ----- 1.194 4.361 1.673 RESID 146 (Y): ----- ----- 0.430 1.607 1.966 ----- RESID 147 (H): 0.989 0.442 1.708 -0.124 1.781 1.248 RESID 148 (D): -3.715 0.164 0.069 0.701 0.376 0.284 RESID 149 (D): -0.283 0.090 -0.365 0.172 0.132 0.046 RESID 150 (T): -3.025 -0.015 -0.650 -1.990 0.811 -0.087 DATA CS_STAT_INFO N RMS: 3.391 ppm Count: 112 Average Difference: 0.666 +/- 3.340 ppm DATA CS_STAT_INFO HA RMS: 17.733 ppm Count: 94 Average Difference: -2.089 +/- 17.704 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 104 Average Difference: 0.023 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 4.415 ppm Count: 136 Average Difference: 0.028 +/- 4.431 ppm DATA CS_STAT_INFO CB RMS: 1.936 ppm Count: 125 Average Difference: -0.387 +/- 1.904 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 112 Average Difference: -0.016 +/- 0.601 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 3.962 0.332 RESID 6 (K): C 176.970 176.970 179.027 -2.057 RESID 6 (K): CA 58.370 58.370 60.268 -1.898 RESID 6 (K): CB 32.480 32.480 32.294 0.186 RESID 7 (R): N 119.704 119.704 119.526 0.178 RESID 7 (R): HA 4.198 4.198 4.038 0.160 RESID 7 (R): C 178.270 178.270 178.799 -0.529 RESID 7 (R): CA 59.030 59.030 59.265 -0.235 RESID 7 (R): CB 28.560 28.560 30.225 -1.665 RESID 7 (R): H 8.599 8.599 8.097 0.502 RESID 8 (L): N 119.704 119.704 121.996 -2.292 RESID 8 (L): HA 4.090 4.090 4.070 0.020 RESID 8 (L): C 178.980 178.980 178.422 0.558 RESID 8 (L): CA 58.290 58.290 57.840 0.450 RESID 8 (L): CB 42.060 42.060 41.502 0.558 RESID 8 (L): H 8.599 8.599 8.621 -0.022 RESID 9 (Q): N 117.512 117.512 118.218 -0.706 RESID 9 (Q): HA 4.037 4.037 3.746 0.291 RESID 9 (Q): C 178.610 178.610 178.285 0.325 RESID 9 (Q): CA 59.310 59.310 58.633 0.677 RESID 9 (Q): CB 28.480 28.480 28.161 0.319 RESID 9 (Q): H 8.066 8.066 8.238 -0.172 RESID 10 (K): N 119.556 119.556 119.506 0.050 RESID 10 (K): HA 4.080 4.080 3.868 0.212 RESID 10 (K): C 180.040 180.040 178.679 1.361 RESID 10 (K): CA 59.680 59.680 59.803 -0.123 RESID 10 (K): CB 32.460 32.460 32.156 0.304 RESID 10 (K): H 7.678 7.678 7.880 -0.202 RESID 11 (E): N 120.347 120.347 120.618 -0.271 RESID 11 (E): HA 4.176 4.176 3.994 0.182 RESID 11 (E): C 178.770 178.770 178.886 -0.116 RESID 11 (E): CA 61.040 61.040 59.419 1.621 RESID 11 (E): CB 30.660 30.660 29.546 1.114 RESID 11 (E): H 8.533 8.533 7.888 0.645 RESID 12 (L): N 123.285 123.285 119.728 3.557 RESID 12 (L): C 178.570 178.570 179.255 -0.685 RESID 12 (L): CA 58.120 58.120 57.517 0.603 RESID 12 (L): CB 41.080 41.080 41.520 -0.440 RESID 12 (L): H 8.685 8.685 8.210 0.475 RESID 13 (L): N 118.881 118.881 119.351 -0.470 RESID 13 (L): HA 3.997 3.997 3.984 0.013 RESID 13 (L): C 179.260 179.260 179.238 0.022 RESID 13 (L): CA 57.900 57.900 57.651 0.249 RESID 13 (L): CB 41.890 41.890 41.420 0.470 RESID 13 (L): H 7.588 7.588 8.373 -0.785 RESID 14 (A): N 120.667 120.667 122.398 -1.731 RESID 14 (A): HA 4.190 4.190 3.989 0.201 RESID 14 (A): C 176.270 176.270 179.642 -3.372 RESID 14 (A): CA 55.190 55.190 55.157 0.033 RESID 14 (A): CB 18.030 18.030 18.111 -0.081 RESID 14 (A): H 7.617 7.617 7.872 -0.255 RESID 15 (L): N 119.965 119.965 117.654 2.311 RESID 15 (L): CA 57.450 57.450 57.194 0.256 RESID 15 (L): CB 42.260 42.260 41.810 0.450 RESID 15 (L): H 7.726 7.726 7.927 -0.201 RESID 16 (Q): N 115.381 115.381 116.119 -0.738 RESID 16 (Q): HA 3.978 3.978 4.029 -0.051 RESID 16 (Q): C 177.950 177.950 177.635 0.315 RESID 16 (Q): CA 58.460 58.460 58.059 0.402 RESID 16 (Q): CB 29.790 29.790 29.084 0.706 RESID 16 (Q): H 8.028 8.028 7.993 0.035 RESID 17 (N): N 114.975 114.975 116.862 -1.887 RESID 17 (N): HA 4.630 4.630 4.567 0.063 RESID 17 (N): C 175.303 175.303 175.556 -0.253 RESID 17 (N): CA 54.880 54.880 55.210 -0.330 RESID 17 (N): CB 39.850 39.850 39.186 0.664 RESID 17 (N): H 8.136 8.136 8.044 0.092 RESID 18 (D): N 119.698 119.698 118.027 1.671 RESID 18 (D): CA 52.460 52.460 51.390 1.070 RESID 18 (D): CB 41.510 41.510 42.212 -0.702 RESID 18 (D): H 8.218 8.218 8.208 0.010 RESID 21 (P): HA 4.315 4.315 4.347 -0.032 RESID 21 (P): C 177.867 177.867 177.760 0.107 RESID 21 (P): CA 63.820 63.820 64.183 -0.363 RESID 21 (P): CB 31.570 31.570 31.637 -0.067 RESID 22 (G): N 111.293 111.293 111.948 -0.655 RESID 22 (G): C 174.342 174.342 173.760 0.582 RESID 22 (G): CA 45.990 45.990 44.840 1.150 RESID 22 (G): H 8.506 8.506 8.593 -0.087 RESID 23 (M): N 118.966 118.966 121.741 -2.775 RESID 23 (M): HA 5.699 5.699 5.123 0.576 RESID 23 (M): C 175.386 175.386 174.521 0.865 RESID 23 (M): CA 55.270 55.270 55.013 0.257 RESID 23 (M): CB 35.890 35.890 34.666 1.224 RESID 23 (M): H 8.017 8.017 7.798 0.219 RESID 24 (T): N 112.647 112.647 123.023 -10.376 RESID 24 (T): HA 4.596 4.596 4.688 -0.092 RESID 24 (T): C 173.407 173.407 173.568 -0.161 RESID 24 (T): CA 60.850 60.850 61.360 -0.510 RESID 24 (T): CB 72.360 72.360 71.934 0.426 RESID 24 (T): H 8.565 8.565 8.898 -0.333 RESID 25 (L): N 126.920 126.920 127.615 -0.695 RESID 25 (L): HA 4.296 4.296 4.878 -0.582 RESID 25 (L): C 175.624 175.624 176.538 -0.914 RESID 25 (L): CA 56.170 56.170 54.992 1.178 RESID 25 (L): CB 42.710 42.710 43.056 -0.346 RESID 25 (L): H 9.189 9.189 8.669 0.520 RESID 26 (N): N 127.108 127.108 119.922 7.186 RESID 26 (N): C 173.783 173.783 173.271 0.512 RESID 26 (N): CA 54.100 54.100 51.558 2.542 RESID 26 (N): CB 40.370 40.370 42.007 -1.637 RESID 26 (N): H 9.000 9.000 9.107 -0.107 RESID 27 (E): N 108.990 108.990 117.092 -8.102 RESID 27 (E): CA 56.610 56.610 55.441 1.169 RESID 27 (E): H 7.631 7.631 8.411 -0.780 RESID 30 (V): C 177.011 177.011 177.138 -0.127 RESID 30 (V): CA 55.230 55.230 59.816 -4.586 RESID 30 (V): CB 30.860 30.860 34.585 -3.725 RESID 31 (Q): N 125.960 125.960 120.316 5.644 RESID 31 (Q): CA 58.430 58.430 58.169 0.261 RESID 31 (Q): CB 29.130 29.130 28.228 0.902 RESID 31 (Q): H 7.880 7.880 8.861 -0.981 RESID 34 (I): HA 4.660 4.660 4.544 0.116 RESID 34 (I): C 178.642 178.642 175.380 3.262 RESID 34 (I): CA 54.970 54.970 58.550 -3.580 RESID 34 (I): CB 42.000 42.000 41.503 0.497 RESID 35 (T): N 110.980 110.980 120.765 -9.785 RESID 35 (T): CA 61.070 61.070 63.340 -2.269 RESID 35 (T): CB 69.090 69.090 68.357 0.733 RESID 35 (T): H 7.825 7.825 8.762 -0.937 RESID 36 (Q): HA 5.624 5.624 5.550 0.074 RESID 36 (Q): C 174.178 174.178 175.051 -0.873 RESID 36 (Q): CA 55.090 55.090 54.445 0.645 RESID 36 (Q): CB 32.290 32.290 33.566 -1.276 RESID 37 (W): N 123.942 123.942 121.298 2.644 RESID 37 (W): HA 5.576 5.576 5.014 0.562 RESID 37 (W): C 174.959 174.959 175.009 -0.050 RESID 37 (W): CA 53.630 53.630 56.527 -2.897 RESID 37 (W): CB 32.950 32.950 33.503 -0.553 RESID 37 (W): H 9.242 9.242 9.326 -0.084 RESID 38 (I): N 121.559 121.559 121.249 0.310 RESID 38 (I): HA 5.279 5.279 5.238 0.041 RESID 38 (I): CA 59.430 59.430 60.118 -0.688 RESID 38 (I): CB 39.240 39.240 40.589 -1.349 RESID 38 (I): H 8.778 8.778 8.947 -0.169 RESID 39 (V): N 128.719 128.719 127.473 1.246 RESID 39 (V): HA 4.581 4.581 4.745 -0.164 RESID 39 (V): C 175.175 175.175 175.133 0.042 RESID 39 (V): CA 61.250 61.250 60.770 0.480 RESID 39 (V): CB 35.850 35.850 33.804 2.046 RESID 39 (V): H 9.533 9.533 9.212 0.321 RESID 40 (D): N 128.451 128.451 129.133 -0.682 RESID 40 (D): HA 5.218 5.218 4.828 0.390 RESID 40 (D): C 175.157 175.157 174.926 0.231 RESID 40 (D): CA 55.310 55.310 54.222 1.087 RESID 40 (D): CB 42.500 42.500 41.932 0.568 RESID 40 (D): H 9.165 9.165 9.077 0.088 RESID 41 (M): N 120.544 120.544 122.282 -1.738 RESID 41 (M): HA 5.467 5.467 5.356 0.111 RESID 41 (M): C 173.590 173.590 174.163 -0.573 RESID 41 (M): CA 54.610 54.610 53.923 0.687 RESID 41 (M): CB 37.490 37.490 37.357 0.133 RESID 41 (M): H 8.756 8.756 8.844 -0.088 RESID 42 (E): N 125.740 125.740 123.252 2.488 RESID 42 (E): HA 5.010 5.010 5.098 -0.088 RESID 42 (E): C 177.323 177.323 176.988 0.335 RESID 42 (E): CA 54.480 54.480 53.827 0.653 RESID 42 (E): CB 32.260 32.260 33.590 -1.330 RESID 42 (E): H 8.706 8.706 8.333 0.373 RESID 43 (G): N 111.314 111.314 112.909 -1.595 RESID 43 (G): C 174.121 174.121 173.572 0.549 RESID 43 (G): CA 45.390 45.390 44.972 0.418 RESID 43 (G): H 8.917 8.917 8.738 0.179 RESID 44 (A): N 128.665 128.665 125.407 3.258 RESID 44 (A): CA 51.060 51.060 50.254 0.806 RESID 44 (A): CB 18.470 18.470 18.882 -0.412 RESID 44 (A): H 8.918 8.918 8.547 0.371 RESID 45 (P): HA 4.300 4.300 4.249 0.051 RESID 45 (P): C 177.598 177.598 177.598 0.000 RESID 45 (P): CA 63.410 63.410 63.640 -0.230 RESID 45 (P): CB 31.790 31.790 31.621 0.169 RESID 46 (G): N 111.319 111.319 112.750 -1.431 RESID 46 (G): C 174.290 174.290 174.361 -0.071 RESID 46 (G): CA 45.910 45.910 45.395 0.514 RESID 46 (G): H 9.449 9.449 9.459 -0.010 RESID 47 (T): N 107.981 107.981 111.971 -3.990 RESID 47 (T): HA 4.801 4.801 4.743 0.058 RESID 47 (T): C 176.158 176.158 176.102 0.056 RESID 47 (T): CA 60.380 60.380 59.228 1.152 RESID 47 (T): CB 73.420 73.420 71.935 1.485 RESID 47 (T): H 7.426 7.426 7.465 -0.039 RESID 48 (L): N 119.132 119.132 120.683 -1.551 RESID 48 (L): HA 4.057 4.057 4.159 -0.102 RESID 48 (L): C 175.907 175.907 177.056 -1.149 RESID 48 (L): CA 56.490 56.490 56.665 -0.175 RESID 48 (L): CB 41.620 41.620 41.367 0.253 RESID 48 (L): H 8.966 8.966 8.932 0.034 RESID 49 (Y): N 113.649 113.649 115.241 -1.592 RESID 49 (Y): HA 4.825 4.825 4.969 -0.144 RESID 49 (Y): C 174.634 174.634 175.808 -1.174 RESID 49 (Y): CA 56.110 56.110 56.536 -0.426 RESID 49 (Y): CB 38.390 38.390 38.962 -0.572 RESID 49 (Y): H 7.205 7.205 7.837 -0.632 RESID 50 (E): N 122.006 122.006 121.929 0.077 RESID 50 (E): HA 3.477 3.477 4.190 -0.713 RESID 50 (E): C 177.182 177.182 177.495 -0.313 RESID 50 (E): CA 58.100 58.100 58.216 -0.116 RESID 50 (E): CB 30.040 30.040 28.680 1.361 RESID 50 (E): H 6.934 6.934 7.441 -0.507 RESID 51 (G): N 115.165 115.165 115.991 -0.826 RESID 51 (G): C 173.997 173.997 174.112 -0.115 RESID 51 (G): CA 45.500 45.500 45.057 0.443 RESID 51 (G): H 8.752 8.752 8.600 0.152 RESID 52 (E): N 120.251 120.251 122.085 -1.834 RESID 52 (E): HA 3.970 3.970 4.459 -0.489 RESID 52 (E): CA 56.440 56.440 56.329 0.111 RESID 52 (E): CB 32.700 32.700 30.960 1.740 RESID 52 (E): H 7.900 7.900 8.299 -0.399 RESID 53 (K): N 120.435 120.435 124.057 -3.622 RESID 53 (K): HA 4.686 4.686 5.585 -0.899 RESID 53 (K): C 175.285 175.285 176.288 -1.003 RESID 53 (K): CA 55.380 55.380 54.773 0.607 RESID 53 (K): CB 34.060 34.060 35.276 -1.216 RESID 53 (K): H 8.046 8.046 8.484 -0.438 RESID 54 (F): N 122.724 122.724 117.313 5.411 RESID 54 (F): HA 5.520 5.520 5.022 0.498 RESID 54 (F): C 175.151 175.151 172.778 2.373 RESID 54 (F): CA 54.690 54.690 56.640 -1.950 RESID 54 (F): CB 43.600 43.600 41.580 2.020 RESID 54 (F): H 9.082 9.082 8.765 0.317 RESID 55 (Q): N 121.971 121.971 118.062 3.909 RESID 55 (Q): HA 5.351 5.351 5.403 -0.052 RESID 55 (Q): C 173.802 173.802 175.144 -1.342 RESID 55 (Q): CA 56.200 56.200 54.176 2.024 RESID 55 (Q): CB 34.320 34.320 33.334 0.986 RESID 55 (Q): H 10.001 10.001 8.671 1.330 RESID 56 (L): N 124.898 124.898 121.503 3.395 RESID 56 (L): HA 4.692 4.692 5.376 -0.684 RESID 56 (L): C 174.265 174.265 175.289 -1.024 RESID 56 (L): CA 53.420 53.420 53.470 -0.050 RESID 56 (L): CB 46.690 46.690 45.291 1.399 RESID 56 (L): H 9.573 9.573 9.069 0.504 RESID 57 (L): N 124.234 124.234 123.798 0.436 RESID 57 (L): HA 5.170 5.170 5.158 0.012 RESID 57 (L): C 174.551 174.551 174.709 -0.158 RESID 57 (L): CA 53.670 53.670 53.441 0.229 RESID 57 (L): CB 45.520 45.520 45.103 0.417 RESID 57 (L): H 8.890 8.890 8.882 0.008 RESID 58 (F): N 124.003 124.003 127.798 -3.795 RESID 58 (F): HA 4.750 4.750 5.011 -0.261 RESID 58 (F): C 174.407 174.407 174.552 -0.145 RESID 58 (F): CA 56.000 56.000 55.998 0.002 RESID 58 (F): CB 42.940 42.940 40.151 2.789 RESID 58 (F): H 9.134 9.134 9.559 -0.425 RESID 59 (K): N 120.089 120.089 124.566 -4.477 RESID 59 (K): HA 4.883 4.883 4.516 0.367 RESID 59 (K): C 175.192 175.192 174.942 0.250 RESID 59 (K): CA 54.820 54.820 55.292 -0.472 RESID 59 (K): CB 35.530 35.530 33.974 1.556 RESID 59 (K): H 8.732 8.732 8.505 0.227 RESID 60 (F): N 123.988 123.988 126.734 -2.746 RESID 60 (F): HA 4.304 4.304 4.604 -0.300 RESID 60 (F): C 174.636 174.636 175.107 -0.471 RESID 60 (F): CA 57.250 57.250 57.334 -0.084 RESID 60 (F): CB 41.160 41.160 40.352 0.808 RESID 60 (F): H 8.649 8.649 8.638 0.011 RESID 61 (S): N 117.599 117.599 118.854 -1.255 RESID 61 (S): C 174.771 174.771 175.029 -0.258 RESID 61 (S): CA 57.130 57.130 57.065 0.065 RESID 61 (S): CB 66.030 66.030 65.220 0.810 RESID 61 (S): H 8.066 8.066 8.675 -0.609 RESID 62 (S): N 119.994 119.994 114.659 5.335 RESID 62 (S): CA 61.650 61.650 59.613 2.037 RESID 62 (S): H 8.265 8.265 8.750 -0.485 RESID 63 (R): HA 4.450 4.450 4.577 -0.127 RESID 63 (R): C 175.086 175.086 176.682 -1.596 RESID 63 (R): CA 57.670 57.670 54.649 3.021 RESID 63 (R): CB 30.050 30.050 31.371 -1.321 RESID 64 (Y): N 120.957 120.957 126.391 -5.434 RESID 64 (Y): CA 59.680 59.680 58.984 0.696 RESID 64 (Y): CB 38.720 38.720 39.167 -0.447 RESID 64 (Y): H 7.471 7.471 8.279 -0.808 RESID 65 (P): HA 3.670 3.670 4.435 -0.765 RESID 65 (P): C 174.345 174.345 177.143 -2.798 RESID 65 (P): CA 63.460 63.460 62.637 0.823 RESID 65 (P): CB 33.370 33.370 30.741 2.629 RESID 66 (F): N 126.070 126.070 122.450 3.620 RESID 66 (F): HA 4.243 4.243 4.259 -0.016 RESID 66 (F): C 175.867 175.867 175.019 0.848 RESID 66 (F): CA 61.080 61.080 61.434 -0.354 RESID 66 (F): CB 38.010 38.010 39.613 -1.603 RESID 66 (F): H 8.630 8.630 8.221 0.409 RESID 67 (D): N 118.021 118.021 118.169 -0.148 RESID 67 (D): HA 3.959 3.959 4.749 -0.790 RESID 67 (D): CA 5.630 5.630 53.429 -47.799 RESID 67 (D): CB 34.840 34.840 42.944 -8.104 RESID 67 (D): H 7.126 7.126 8.524 -1.398 RESID 68 (S): N 120.730 120.730 116.225 4.505 RESID 68 (S): CA 55.750 55.750 55.060 0.690 RESID 68 (S): CB 61.900 61.900 63.147 -1.247 RESID 68 (S): H 8.091 8.091 8.133 -0.042 RESID 69 (P): HA 4.356 4.356 4.367 -0.011 RESID 69 (P): CA 62.080 62.080 62.427 -0.347 RESID 69 (P): CB 32.710 32.710 32.605 0.105 RESID 70 (Q): N 119.493 119.493 120.228 -0.735 RESID 70 (Q): CA 55.070 55.070 55.180 -0.110 RESID 70 (Q): CB 30.490 30.490 29.348 1.142 RESID 70 (Q): H 8.049 8.049 8.037 0.012 RESID 71 (V): HA 4.400 4.400 4.642 -0.242 RESID 71 (V): CA 59.810 59.810 60.266 -0.456 RESID 71 (V): CB 32.840 32.840 33.039 -0.200 RESID 72 (M): N 120.767 120.767 122.339 -1.572 RESID 72 (M): HA 4.731 4.731 4.864 -0.133 RESID 72 (M): C 174.779 174.779 175.037 -0.258 RESID 72 (M): CA 54.390 54.390 53.714 0.676 RESID 72 (M): CB 36.140 36.140 37.630 -1.490 RESID 72 (M): H 8.245 8.245 8.231 0.014 RESID 73 (F): N 120.458 120.458 121.023 -0.565 RESID 73 (F): HA 5.214 5.214 5.137 0.077 RESID 73 (F): C 175.404 175.404 176.539 -1.135 RESID 73 (F): CA 59.580 59.580 58.548 1.032 RESID 73 (F): CB 40.620 40.620 39.850 0.770 RESID 73 (F): H 9.193 9.193 8.783 0.410 RESID 74 (T): N 113.842 113.842 118.841 -4.999 RESID 74 (T): HA 4.777 4.777 4.740 0.037 RESID 74 (T): C 173.551 173.551 173.867 -0.316 RESID 74 (T): CA 59.580 59.580 61.817 -2.237 RESID 74 (T): CB 71.300 71.300 71.004 0.296 RESID 74 (T): H 8.894 8.894 9.126 -0.232 RESID 75 (G): N 109.259 109.259 113.558 -4.299 RESID 75 (G): C 173.980 173.980 173.615 0.365 RESID 75 (G): CA 44.710 44.710 44.823 -0.113 RESID 75 (G): H 8.058 8.058 8.038 0.020 RESID 76 (E): N 116.661 116.661 118.776 -2.115 RESID 76 (E): HA 4.141 4.141 4.237 -0.096 RESID 76 (E): C 176.624 176.624 176.928 -0.304 RESID 76 (E): CA 58.040 58.040 56.947 1.093 RESID 76 (E): CB 30.910 30.910 30.062 0.848 RESID 76 (E): H 8.356 8.356 8.431 -0.075 RESID 77 (N): N 118.469 118.469 118.235 0.234 RESID 77 (N): HA 5.110 5.110 4.690 0.420 RESID 77 (N): C 176.525 176.525 175.063 1.462 RESID 77 (N): CA 52.240 52.240 52.824 -0.584 RESID 77 (N): CB 39.710 39.710 37.649 2.061 RESID 77 (N): H 8.614 8.614 8.247 0.367 RESID 78 (I): N 117.605 117.605 124.892 -7.287 RESID 78 (I): CA 59.390 59.390 59.566 -0.176 RESID 78 (I): CB 41.640 41.640 37.436 4.204 RESID 78 (I): H 7.736 7.736 7.850 -0.114 RESID 79 (P): C 176.134 176.134 176.422 -0.288 RESID 79 (P): CA 62.830 62.830 62.800 0.030 RESID 79 (P): CB 31.160 31.160 31.705 -0.545 RESID 80 (V): N 123.378 123.378 115.318 8.060 RESID 80 (V): CA 62.830 62.830 61.201 1.629 RESID 80 (V): CB 29.920 29.920 31.913 -1.993 RESID 80 (V): H 8.297 8.297 8.304 -0.007 RESID 82 (P): C 176.169 176.169 176.237 -0.068 RESID 82 (P): CA 64.710 64.710 64.189 0.521 RESID 82 (P): CB 31.670 31.670 31.699 -0.029 RESID 83 (H): N 121.199 121.199 116.063 5.136 RESID 83 (H): HA 4.841 4.841 4.868 -0.027 RESID 83 (H): C 173.457 173.457 173.424 0.033 RESID 83 (H): CA 54.680 54.680 55.049 -0.369 RESID 83 (H): CB 31.230 31.230 30.288 0.942 RESID 83 (H): H 10.996 10.996 9.085 1.911 RESID 84 (V): N 121.050 121.050 119.357 1.693 RESID 84 (V): HA 4.777 4.777 4.648 0.129 RESID 84 (V): C 175.155 175.155 173.320 1.835 RESID 84 (V): CA 61.100 61.100 59.843 1.257 RESID 84 (V): CB 34.110 34.110 35.165 -1.055 RESID 84 (V): H 8.058 8.058 7.575 0.483 RESID 85 (Y): N 126.195 126.195 122.837 3.358 RESID 85 (Y): HA 4.685 4.685 4.874 -0.189 RESID 85 (Y): C 179.268 179.268 177.622 1.646 RESID 85 (Y): CA 59.390 59.390 56.787 2.603 RESID 85 (Y): CB 41.270 41.270 40.897 0.373 RESID 85 (Y): H 9.136 9.136 9.258 -0.122 RESID 86 (S): N 115.546 115.546 117.245 -1.699 RESID 86 (S): HA 3.935 3.935 4.208 -0.273 RESID 86 (S): C 174.309 174.309 174.799 -0.490 RESID 86 (S): CA 61.890 61.890 60.563 1.327 RESID 86 (S): CB 62.230 62.230 63.189 -0.959 RESID 86 (S): H 10.052 10.052 8.992 1.060 RESID 87 (N): N 116.470 116.470 117.542 -1.072 RESID 87 (N): C 175.624 175.624 176.271 -0.647 RESID 87 (N): CA 52.340 52.340 52.377 -0.037 RESID 87 (N): CB 37.490 37.490 37.171 0.319 RESID 87 (N): H 7.331 7.331 7.913 -0.582 RESID 88 (G): N 108.412 108.412 107.685 0.727 RESID 88 (G): C 174.247 174.247 174.374 -0.127 RESID 88 (G): CA 45.910 45.910 45.197 0.713 RESID 88 (G): H 8.737 8.737 8.206 0.531 RESID 89 (H): N 119.508 119.508 122.562 -3.054 RESID 89 (H): CA 56.300 56.300 57.437 -1.137 RESID 89 (H): CB 31.860 31.860 30.660 1.200 RESID 89 (H): H 7.494 7.494 8.756 -1.262 RESID 90 (I): HA 4.414 4.414 4.267 0.147 RESID 90 (I): C 174.510 174.510 175.168 -0.658 RESID 90 (I): CA 58.320 58.320 60.592 -2.272 RESID 90 (I): CB 39.280 39.280 38.905 0.375 RESID 91 (C): N 123.587 123.587 129.213 -5.626 RESID 91 (C): CA 63.580 63.580 58.340 5.240 RESID 91 (C): CB 33.390 33.390 25.625 7.765 RESID 91 (C): H 7.304 7.304 8.495 -1.191 RESID 92 (L): HA 4.670 4.670 4.730 -0.060 RESID 92 (L): C 175.822 175.822 176.759 -0.937 RESID 92 (L): CA 59.460 59.460 54.256 5.204 RESID 92 (L): CB 41.420 41.420 46.121 -4.701 RESID 93 (S): N 111.707 111.707 123.675 -11.968 RESID 93 (S): HA 4.331 4.331 4.298 0.033 RESID 93 (S): C 177.433 177.433 176.323 1.110 RESID 93 (S): CA 62.150 62.150 60.574 1.576 RESID 93 (S): H 9.037 9.037 8.800 0.237 RESID 94 (I): N 118.993 118.993 121.151 -2.158 RESID 94 (I): HA 173.538 173.538 3.989 169.549 RESID 94 (I): CA 64.310 64.310 63.141 1.169 RESID 94 (I): CB 37.900 37.900 37.990 -0.090 RESID 94 (I): H 7.859 7.859 8.061 -0.202 RESID 95 (L): N 113.763 113.763 114.891 -1.128 RESID 95 (L): HA 4.652 4.652 4.321 0.331 RESID 95 (L): C 178.458 178.458 177.202 1.256 RESID 95 (L): CA 55.330 55.330 55.028 0.302 RESID 95 (L): CB 42.080 42.080 41.953 0.127 RESID 95 (L): H 7.351 7.351 7.702 -0.351 RESID 96 (T): N 109.929 109.929 110.866 -0.937 RESID 96 (T): HA 4.338 4.338 4.547 -0.209 RESID 96 (T): C 175.947 175.947 175.389 0.558 RESID 96 (T): CA 60.960 60.960 62.156 -1.196 RESID 96 (T): CB 69.280 69.280 69.730 -0.450 RESID 96 (T): H 7.794 7.794 7.673 0.121 RESID 97 (E): N 123.314 123.314 120.750 2.564 RESID 97 (E): HA 4.317 4.317 4.121 0.196 RESID 97 (E): C 176.907 176.907 177.078 -0.171 RESID 97 (E): CA 58.680 58.680 58.850 -0.170 RESID 97 (E): CB 30.790 30.790 29.407 1.383 RESID 97 (E): H 8.913 8.913 8.559 0.354 RESID 98 (D): N 116.420 116.420 116.812 -0.392 RESID 98 (D): CA 54.190 54.190 54.136 0.054 RESID 98 (D): CB 41.500 41.500 41.033 0.466 RESID 98 (D): H 8.124 8.124 7.935 0.189 RESID 99 (W): HA 4.420 4.420 4.505 -0.085 RESID 99 (W): C 176.495 176.495 174.823 1.672 RESID 99 (W): CA 59.430 59.430 58.829 0.601 RESID 99 (W): CB 29.580 29.580 30.220 -0.640 RESID 100 (S): N 120.993 120.993 119.636 1.357 RESID 100 (S): CA 55.370 55.370 54.706 0.664 RESID 100 (S): CB 64.860 64.860 64.626 0.234 RESID 100 (S): H 5.703 5.703 6.741 -1.038 RESID 101 (P): HA 4.193 4.193 4.413 -0.220 RESID 101 (P): C 175.227 175.227 176.365 -1.138 RESID 101 (P): CA 63.700 63.700 64.565 -0.865 RESID 101 (P): CB 31.420 31.420 31.802 -0.382 RESID 102 (A): N 118.668 118.668 117.927 0.741 RESID 102 (A): HA 4.094 4.094 4.172 -0.078 RESID 102 (A): C 178.797 178.797 177.796 1.001 RESID 102 (A): CA 52.830 52.830 52.253 0.577 RESID 102 (A): CB 19.010 19.010 19.127 -0.117 RESID 102 (A): H 7.290 7.290 7.302 -0.012 RESID 103 (L): N 119.365 119.365 118.973 0.392 RESID 103 (L): CA 54.210 54.210 54.096 0.114 RESID 103 (L): CB 41.710 41.710 42.931 -1.221 RESID 103 (L): H 7.263 7.263 7.153 0.110 RESID 104 (S): HA 4.381 4.381 4.986 -0.605 RESID 104 (S): C 175.278 175.278 175.623 -0.345 RESID 104 (S): CA 56.500 56.500 56.303 0.197 RESID 104 (S): CB 66.770 66.770 66.556 0.214 RESID 105 (V): N 123.025 123.025 122.635 0.390 RESID 105 (V): HA 3.612 3.612 3.730 -0.118 RESID 105 (V): C 179.053 179.053 177.661 1.392 RESID 105 (V): CA 68.070 68.070 67.207 0.863 RESID 105 (V): CB 31.620 31.620 31.479 0.141 RESID 105 (V): H 9.841 9.841 9.502 0.339 RESID 106 (Q): N 121.218 121.218 117.418 3.800 RESID 106 (Q): HA 3.855 3.855 4.130 -0.275 RESID 106 (Q): C 177.698 177.698 178.336 -0.638 RESID 106 (Q): CA 61.130 61.130 58.379 2.751 RESID 106 (Q): CB 28.230 28.230 27.868 0.362 RESID 106 (Q): H 9.109 9.109 8.634 0.475 RESID 107 (S): N 115.531 115.531 117.722 -2.191 RESID 107 (S): C 177.828 177.828 176.714 1.114 RESID 107 (S): CA 62.500 62.500 62.251 0.249 RESID 107 (S): CB 62.670 62.670 62.863 -0.193 RESID 107 (S): H 8.209 8.209 8.311 -0.102 RESID 108 (V): N 123.756 123.756 122.346 1.410 RESID 108 (V): HA 3.661 3.661 3.814 -0.153 RESID 108 (V): C 178.087 178.087 177.991 0.096 RESID 108 (V): CA 66.970 66.970 66.754 0.215 RESID 108 (V): CB 31.710 31.710 31.819 -0.109 RESID 108 (V): H 8.256 8.256 7.875 0.381 RESID 109 (C): N 118.175 118.175 118.850 -0.675 RESID 109 (C): HA 3.935 3.935 4.248 -0.313 RESID 109 (C): C 176.918 176.918 177.308 -0.390 RESID 109 (C): CA 65.890 65.890 64.720 1.170 RESID 109 (C): CB 27.800 27.800 27.219 0.581 RESID 109 (C): H 8.781 8.781 8.160 0.621 RESID 110 (L): N 118.491 118.491 120.468 -1.977 RESID 110 (L): HA 4.110 4.110 3.984 0.126 RESID 110 (L): C 180.150 180.150 179.072 1.078 RESID 110 (L): CA 58.480 58.480 58.171 0.309 RESID 110 (L): CB 41.010 41.010 41.455 -0.445 RESID 110 (L): H 8.543 8.543 8.725 -0.182 RESID 111 (S): N 117.917 117.917 115.836 2.081 RESID 111 (S): C 177.009 177.009 177.154 -0.145 RESID 111 (S): CA 63.050 63.050 62.276 0.774 RESID 111 (S): CB 62.980 62.980 63.028 -0.048 RESID 111 (S): H 8.181 8.181 8.107 0.074 RESID 112 (I): N 124.764 124.764 123.504 1.260 RESID 112 (I): HA 3.673 3.673 3.670 0.003 RESID 112 (I): C 177.441 177.441 177.790 -0.349 RESID 112 (I): CA 65.430 65.430 65.493 -0.063 RESID 112 (I): CB 37.950 37.950 37.837 0.113 RESID 112 (I): H 8.249 8.249 8.233 0.016 RESID 113 (I): N 121.123 121.123 120.208 0.915 RESID 113 (I): HA 3.596 3.596 3.603 -0.007 RESID 113 (I): C 179.525 179.525 178.166 1.359 RESID 113 (I): CA 66.260 66.260 65.972 0.288 RESID 113 (I): CB 38.780 38.780 37.694 1.086 RESID 113 (I): H 8.415 8.415 8.366 0.049 RESID 114 (S): N 115.247 115.247 116.540 -1.293 RESID 114 (S): HA 4.300 4.300 4.295 0.005 RESID 114 (S): C 176.915 176.915 176.790 0.125 RESID 114 (S): CA 61.510 61.510 61.522 -0.012 RESID 114 (S): CB 62.990 62.990 62.990 -0.000 RESID 114 (S): H 8.241 8.241 8.180 0.061 RESID 115 (M): N 122.921 122.921 122.956 -0.035 RESID 115 (M): C 179.552 179.552 179.395 0.157 RESID 115 (M): CA 59.030 59.030 59.266 -0.235 RESID 115 (M): CB 33.040 33.040 32.523 0.517 RESID 115 (M): H 8.216 8.216 8.061 0.155 RESID 116 (L): N 120.553 120.553 120.171 0.382 RESID 116 (L): HA 4.077 4.077 4.046 0.031 RESID 116 (L): C 179.264 179.264 180.102 -0.838 RESID 116 (L): CA 58.770 58.770 57.812 0.958 RESID 116 (L): CB 40.630 40.630 41.304 -0.674 RESID 116 (L): H 7.981 7.981 8.503 -0.522 RESID 117 (S): N 114.100 114.100 115.167 -1.067 RESID 117 (S): HA 4.342 4.342 4.368 -0.026 RESID 117 (S): C 175.042 175.042 176.094 -1.052 RESID 117 (S): CA 61.700 61.700 61.215 0.485 RESID 117 (S): CB 63.120 63.120 63.135 -0.015 RESID 117 (S): H 8.467 8.467 8.480 -0.013 RESID 118 (S): N 113.628 113.628 115.635 -2.007 RESID 118 (S): HA 4.485 4.485 4.449 0.036 RESID 118 (S): C 174.142 174.142 175.677 -1.535 RESID 118 (S): CA 59.000 59.000 59.496 -0.496 RESID 118 (S): CB 64.040 64.040 63.708 0.332 RESID 118 (S): H 8.037 8.037 8.054 -0.017 RESID 119 (C): N 122.293 122.293 124.069 -1.776 RESID 119 (C): CA 59.190 59.190 59.060 0.129 RESID 119 (C): CB 28.270 28.270 24.984 3.286 RESID 119 (C): H 7.250 7.250 7.700 -0.450 RESID 120 (K): HA 4.540 4.540 4.402 0.138 RESID 120 (K): C 176.345 176.345 176.798 -0.453 RESID 120 (K): CA 65.050 65.050 56.530 8.520 RESID 120 (K): CB 33.550 33.550 33.322 0.228 RESID 121 (E): N 120.936 120.936 121.707 -0.771 RESID 121 (E): HA 4.229 4.229 4.319 -0.090 RESID 121 (E): C 174.053 174.053 176.147 -2.094 RESID 121 (E): CA 56.190 56.190 55.861 0.329 RESID 121 (E): CB 32.690 32.690 30.419 2.271 RESID 121 (E): H 7.700 7.700 8.077 -0.377 RESID 122 (K): N 127.472 127.472 128.204 -0.732 RESID 122 (K): HA 3.862 3.862 4.154 -0.292 RESID 122 (K): C 174.440 174.440 176.492 -2.052 RESID 122 (K): CA 58.280 58.280 56.511 1.769 RESID 122 (K): CB 32.410 32.410 31.367 1.043 RESID 122 (K): H 8.890 8.890 8.802 0.088 RESID 123 (R): N 123.268 123.268 122.777 0.491 RESID 123 (R): HA 4.270 4.270 4.176 0.094 RESID 123 (R): C 172.653 172.653 176.022 -3.369 RESID 123 (R): CA 54.580 54.580 55.956 -1.375 RESID 123 (R): CB 32.230 32.230 28.388 3.842 RESID 123 (R): H 6.841 6.841 8.046 -1.205 RESID 124 (R): N 116.787 116.787 122.334 -5.547 RESID 124 (R): CA 54.710 54.710 54.391 0.319 RESID 124 (R): CB 29.080 29.080 29.847 -0.767 RESID 124 (R): H 8.044 8.044 7.765 0.279 RESID 126 (P): CA 64.800 64.800 63.401 1.399 RESID 126 (P): CB 31.780 31.780 32.400 -0.620 RESID 127 (D): N 115.165 115.165 120.293 -5.128 RESID 127 (D): HA 5.124 5.124 4.573 0.551 RESID 127 (D): C 172.871 172.871 176.168 -3.297 RESID 127 (D): CA 52.670 52.670 53.578 -0.908 RESID 127 (D): CB 39.140 39.140 41.266 -2.126 RESID 127 (D): H 8.711 8.711 7.987 0.724 RESID 128 (N): N 127.858 127.858 119.202 8.656 RESID 128 (N): CA 56.480 56.480 53.894 2.586 RESID 128 (N): CB 38.560 38.560 39.655 -1.095 RESID 128 (N): H 8.502 8.502 8.450 0.052 RESID 129 (S): C 176.346 176.346 176.178 0.168 RESID 129 (S): CA 62.330 62.330 61.072 1.258 RESID 130 (F): N 121.897 121.897 123.853 -1.956 RESID 130 (F): HA 4.120 4.120 4.182 -0.062 RESID 130 (F): C 177.740 177.740 176.877 0.863 RESID 130 (F): CA 60.960 60.960 61.901 -0.942 RESID 130 (F): CB 39.760 39.760 38.995 0.765 RESID 130 (F): H 8.022 8.022 9.017 -0.995 RESID 131 (Y): N 122.173 122.173 120.493 1.680 RESID 131 (Y): HA 3.746 3.746 4.135 -0.389 RESID 131 (Y): C 178.140 178.140 177.742 0.398 RESID 131 (Y): CA 62.290 62.290 61.280 1.010 RESID 131 (Y): CB 39.540 39.540 38.309 1.231 RESID 131 (Y): H 8.871 8.871 7.785 1.086 RESID 132 (V): N 116.993 116.993 118.440 -1.447 RESID 132 (V): C 178.082 178.082 177.978 0.104 RESID 132 (V): CA 66.330 66.330 66.876 -0.546 RESID 132 (V): CB 31.450 31.450 31.409 0.041 RESID 132 (V): H 8.551 8.551 8.408 0.143 RESID 133 (R): N 118.860 118.860 118.697 0.163 RESID 133 (R): CA 58.980 58.980 59.520 -0.540 RESID 133 (R): CB 30.250 30.250 30.244 0.006 RESID 133 (R): H 7.545 7.545 8.252 -0.707 RESID 134 (T): CA 62.280 62.280 64.291 -2.011 RESID 134 (T): CB 69.790 69.790 68.556 1.234 RESID 135 (C): N 125.959 125.959 121.903 4.056 RESID 135 (C): CA 59.760 59.760 60.569 -0.809 RESID 135 (C): CB 39.010 39.010 26.972 12.038 RESID 135 (C): H 7.881 7.881 8.203 -0.322 RESID 136 (N): HA 4.010 4.010 4.693 -0.683 RESID 136 (N): C 177.768 177.768 176.385 1.383 RESID 136 (N): CA 54.160 54.160 55.429 -1.269 RESID 136 (N): CB 38.470 38.470 38.126 0.344 RESID 137 (K): N 119.224 119.224 115.337 3.887 RESID 137 (K): HA 4.196 4.196 4.307 -0.111 RESID 137 (K): C 176.185 176.185 175.698 0.487 RESID 137 (K): CA 56.980 56.980 56.570 0.410 RESID 137 (K): CB 32.870 32.870 32.862 0.008 RESID 137 (K): H 7.678 7.678 7.424 0.254 RESID 138 (N): N 117.174 117.174 117.200 -0.026 RESID 138 (N): CA 51.530 51.530 51.704 -0.174 RESID 138 (N): CB 38.940 38.940 39.413 -0.473 RESID 138 (N): H 7.969 7.969 7.647 0.322 RESID 139 (P): HA 4.398 4.398 4.298 0.100 RESID 139 (P): C 177.335 177.335 177.820 -0.485 RESID 139 (P): CA 63.850 63.850 64.727 -0.877 RESID 139 (P): CB 32.110 32.110 31.518 0.592 RESID 140 (K): N 118.218 118.218 116.982 1.236 RESID 140 (K): HA 32.650 32.650 4.075 28.575 RESID 140 (K): C 176.564 176.564 177.889 -1.325 RESID 140 (K): CA 56.990 56.990 58.339 -1.349 RESID 140 (K): H 8.108 8.108 8.552 -0.444 RESID 141 (K): N 119.276 119.276 118.465 0.811 RESID 141 (K): C 177.924 177.924 177.178 0.746 RESID 141 (K): CA 56.100 56.100 57.407 -1.307 RESID 141 (K): CB 29.780 29.780 32.698 -2.918 RESID 141 (K): H 8.135 8.135 7.776 0.359 RESID 142 (T): N 115.380 115.380 112.424 2.956 RESID 142 (T): CA 61.850 61.850 62.808 -0.958 RESID 142 (T): CB 69.660 69.660 67.462 2.198 RESID 142 (T): H 8.030 8.030 7.713 0.317 RESID 143 (K): C 178.955 178.955 176.216 2.739 RESID 144 (W): N 120.470 120.470 119.495 0.975 RESID 144 (W): C 176.557 176.557 174.037 2.520 RESID 144 (W): CA 57.870 57.870 57.011 0.859 RESID 144 (W): CB 33.000 33.000 30.752 2.248 RESID 144 (W): H 8.094 8.094 7.352 0.742 RESID 145 (W): N 120.330 120.330 126.778 -6.448 RESID 145 (W): CA 57.120 57.120 55.607 1.513 RESID 145 (W): CB 32.850 32.850 31.064 1.786 RESID 145 (W): H 8.488 8.488 7.758 0.730 RESID 146 (Y): C 174.706 174.706 175.352 -0.646 RESID 146 (Y): CA 57.430 57.430 58.635 -1.205 RESID 146 (Y): CB 38.740 38.740 39.051 -0.311 RESID 147 (H): N 121.604 121.604 127.448 -5.844 RESID 147 (H): HA 4.186 4.186 4.283 -0.097 RESID 147 (H): C 176.874 176.874 174.297 2.577 RESID 147 (H): CA 56.240 56.240 56.300 -0.060 RESID 147 (H): CB 31.200 31.200 30.750 0.450 RESID 147 (H): H 7.886 7.886 7.954 -0.068 RESID 148 (D): N 122.629 122.629 126.053 -3.424 RESID 148 (D): HA 4.544 4.544 4.516 0.028 RESID 148 (D): C 175.661 175.661 176.637 -0.976 RESID 148 (D): CA 54.180 54.180 52.592 1.588 RESID 148 (D): CB 41.680 41.680 41.371 0.309 RESID 148 (D): H 8.109 8.109 8.098 0.011 RESID 149 (D): N 121.321 121.321 128.142 -6.821 RESID 149 (D): HA 4.654 4.654 4.607 0.047 RESID 149 (D): C 176.551 176.551 177.462 -0.911 RESID 149 (D): CA 54.610 54.610 56.464 -1.854 RESID 149 (D): CB 41.360 41.360 40.835 0.525 RESID 149 (D): H 8.395 8.395 8.705 -0.310 RESID 150 (T): N 113.450 113.450 111.021 2.429 RESID 150 (T): HA 4.296 4.296 4.389 -0.093 RESID 150 (T): C 173.994 173.994 174.770 -0.776 RESID 150 (T): CA 62.310 62.310 62.207 0.103 RESID 150 (T): CB 69.870 69.870 69.370 0.500 RESID 150 (T): H 8.259 8.259 8.532 -0.273 N HA C CA CB H RESID 7 (R): 0.178 0.160 -0.529 -0.235 -1.665 0.502 RESID 8 (L): -2.292 0.020 0.558 0.450 0.558 -0.022 RESID 9 (Q): -0.706 0.291 0.325 0.677 0.319 -0.172 RESID 10 (K): 0.050 0.212 1.361 -0.123 0.304 -0.202 RESID 11 (E): -0.271 0.182 -0.116 1.621 1.114 0.645 RESID 12 (L): 3.557 ----- -0.685 0.603 -0.440 0.475 RESID 13 (L): -0.470 0.013 0.022 0.249 0.470 -0.785 RESID 14 (A): -1.731 0.201 -3.372 0.033 -0.081 -0.255 RESID 15 (L): 2.311 ----- ----- 0.256 0.450 -0.201 RESID 16 (Q): -0.738 -0.051 0.315 0.402 0.706 0.035 RESID 17 (N): -1.887 0.063 -0.253 -0.330 0.664 0.092 RESID 18 (D): 1.671 ----- ----- 1.070 -0.702 0.010 RESID 21 (P): ----- -0.032 0.107 -0.363 -0.067 ----- RESID 22 (G): -0.655 ----- 0.582 1.150 ----- -0.087 RESID 23 (M): -2.775 0.576 0.865 0.257 1.224 0.219 RESID 24 (T): -10.376 -0.092 -0.161 -0.510 0.426 -0.333 RESID 25 (L): -0.695 -0.582 -0.914 1.178 -0.346 0.520 RESID 26 (N): 7.186 ----- 0.512 2.542 -1.637 -0.107 RESID 27 (E): -8.102 ----- ----- 1.169 ----- -0.780 RESID 30 (V): ----- ----- -0.127 -4.586 -3.725 ----- RESID 31 (Q): 5.644 ----- ----- 0.261 0.902 -0.981 RESID 34 (I): ----- 0.116 3.262 -3.580 0.497 ----- RESID 35 (T): -9.785 ----- ----- -2.269 0.733 -0.937 RESID 36 (Q): ----- 0.074 -0.873 0.645 -1.276 ----- RESID 37 (W): 2.644 0.562 -0.050 -2.897 -0.553 -0.084 RESID 38 (I): 0.310 0.041 ----- -0.688 -1.349 -0.169 RESID 39 (V): 1.246 -0.164 0.042 0.480 2.046 0.321 RESID 40 (D): -0.682 0.390 0.231 1.087 0.568 0.088 RESID 41 (M): -1.738 0.111 -0.573 0.687 0.133 -0.088 RESID 42 (E): 2.488 -0.088 0.335 0.653 -1.330 0.373 RESID 43 (G): -1.595 ----- 0.549 0.418 ----- 0.179 RESID 44 (A): 3.258 ----- ----- 0.806 -0.412 0.371 RESID 45 (P): ----- 0.051 0.000 -0.230 0.169 ----- RESID 46 (G): -1.431 ----- -0.071 0.514 ----- -0.010 RESID 47 (T): -3.990 0.058 0.056 1.152 1.485 -0.039 RESID 48 (L): -1.551 -0.102 -1.149 -0.175 0.253 0.034 RESID 49 (Y): -1.592 -0.144 -1.174 -0.426 -0.572 -0.632 RESID 50 (E): 0.077 -0.713 -0.313 -0.116 1.361 -0.507 RESID 51 (G): -0.826 ----- -0.115 0.443 ----- 0.152 RESID 52 (E): -1.834 -0.489 ----- 0.111 1.740 -0.399 RESID 53 (K): -3.622 -0.899 -1.003 0.607 -1.216 -0.438 RESID 54 (F): 5.411 0.498 2.373 -1.950 2.020 0.317 RESID 55 (Q): 3.909 -0.052 -1.342 2.024 0.986 1.330 RESID 56 (L): 3.395 -0.684 -1.024 -0.050 1.399 0.504 RESID 57 (L): 0.436 0.012 -0.158 0.229 0.417 0.008 RESID 58 (F): -3.795 -0.261 -0.145 0.002 2.789 -0.425 RESID 59 (K): -4.477 0.367 0.250 -0.472 1.556 0.227 RESID 60 (F): -2.746 -0.300 -0.471 -0.084 0.808 0.011 RESID 61 (S): -1.255 ----- -0.258 0.065 0.810 -0.609 RESID 62 (S): 5.335 ----- ----- 2.037 ----- -0.485 RESID 63 (R): ----- -0.127 -1.596 3.021 -1.321 ----- RESID 64 (Y): -5.434 ----- ----- 0.696 -0.447 -0.808 RESID 65 (P): ----- -0.765 -2.798 0.823 2.629 ----- RESID 66 (F): 3.620 -0.016 0.848 -0.354 -1.603 0.409 RESID 67 (D): -0.148 -0.790 ----- -47.799 -8.104 -1.398 RESID 68 (S): 4.505 ----- ----- 0.690 -1.247 -0.042 RESID 69 (P): ----- -0.011 ----- -0.347 0.105 ----- RESID 70 (Q): -0.735 ----- ----- -0.110 1.142 0.012 RESID 71 (V): ----- -0.242 ----- -0.456 -0.200 ----- RESID 72 (M): -1.572 -0.133 -0.258 0.676 -1.490 0.014 RESID 73 (F): -0.565 0.077 -1.135 1.032 0.770 0.410 RESID 74 (T): -4.999 0.037 -0.316 -2.237 0.296 -0.232 RESID 75 (G): -4.299 ----- 0.365 -0.113 ----- 0.020 RESID 76 (E): -2.115 -0.096 -0.304 1.093 0.848 -0.075 RESID 77 (N): 0.234 0.420 1.462 -0.584 2.061 0.367 RESID 78 (I): -7.287 ----- ----- -0.176 4.204 -0.114 RESID 79 (P): ----- ----- -0.288 0.030 -0.545 ----- RESID 80 (V): 8.060 ----- ----- 1.629 -1.993 -0.007 RESID 82 (P): ----- ----- -0.068 0.521 -0.029 ----- RESID 83 (H): 5.136 -0.027 0.033 -0.369 0.942 1.911 RESID 84 (V): 1.693 0.129 1.835 1.257 -1.055 0.483 RESID 85 (Y): 3.358 -0.189 1.646 2.603 0.373 -0.122 RESID 86 (S): -1.699 -0.273 -0.490 1.327 -0.959 1.060 RESID 87 (N): -1.072 ----- -0.647 -0.037 0.319 -0.582 RESID 88 (G): 0.727 ----- -0.127 0.713 ----- 0.531 RESID 89 (H): -3.054 ----- ----- -1.137 1.200 -1.262 RESID 90 (I): ----- 0.147 -0.658 -2.272 0.375 ----- RESID 91 (C): -5.626 ----- ----- 5.240 7.765 -1.191 RESID 92 (L): ----- -0.060 -0.937 5.204 -4.701 ----- RESID 93 (S): -11.968 0.033 1.110 1.576 ----- 0.237 RESID 94 (I): -2.158 169.549 ----- 1.169 -0.090 -0.202 RESID 95 (L): -1.128 0.331 1.256 0.302 0.127 -0.351 RESID 96 (T): -0.937 -0.209 0.558 -1.196 -0.450 0.121 RESID 97 (E): 2.564 0.196 -0.171 -0.170 1.383 0.354 RESID 98 (D): -0.392 ----- ----- 0.054 0.466 0.189 RESID 99 (W): ----- -0.085 1.672 0.601 -0.640 ----- RESID 100 (S): 1.357 ----- ----- 0.664 0.234 -1.038 RESID 101 (P): ----- -0.220 -1.138 -0.865 -0.382 ----- RESID 102 (A): 0.741 -0.078 1.001 0.577 -0.117 -0.012 RESID 103 (L): 0.392 ----- ----- 0.114 -1.221 0.110 RESID 104 (S): ----- -0.605 -0.345 0.197 0.214 ----- RESID 105 (V): 0.390 -0.118 1.392 0.863 0.141 0.339 RESID 106 (Q): 3.800 -0.275 -0.638 2.751 0.362 0.475 RESID 107 (S): -2.191 ----- 1.114 0.249 -0.193 -0.102 RESID 108 (V): 1.410 -0.153 0.096 0.215 -0.109 0.381 RESID 109 (C): -0.675 -0.313 -0.390 1.170 0.581 0.621 RESID 110 (L): -1.977 0.126 1.078 0.309 -0.445 -0.182 RESID 111 (S): 2.081 ----- -0.145 0.774 -0.048 0.074 RESID 112 (I): 1.260 0.003 -0.349 -0.063 0.113 0.016 RESID 113 (I): 0.915 -0.007 1.359 0.288 1.086 0.049 RESID 114 (S): -1.293 0.005 0.125 -0.012 -0.000 0.061 RESID 115 (M): -0.035 ----- 0.157 -0.235 0.517 0.155 RESID 116 (L): 0.382 0.031 -0.838 0.958 -0.674 -0.522 RESID 117 (S): -1.067 -0.026 -1.052 0.485 -0.015 -0.013 RESID 118 (S): -2.007 0.036 -1.535 -0.496 0.332 -0.017 RESID 119 (C): -1.776 ----- ----- 0.129 3.286 -0.450 RESID 120 (K): ----- 0.138 -0.453 8.520 0.228 ----- RESID 121 (E): -0.771 -0.090 -2.094 0.329 2.271 -0.377 RESID 122 (K): -0.732 -0.292 -2.052 1.769 1.043 0.088 RESID 123 (R): 0.491 0.094 -3.369 -1.375 3.842 -1.205 RESID 124 (R): -5.547 ----- ----- 0.319 -0.767 0.279 RESID 126 (P): ----- ----- ----- 1.399 -0.620 ----- RESID 127 (D): -5.128 0.551 -3.297 -0.908 -2.126 0.724 RESID 128 (N): 8.656 ----- ----- 2.586 -1.095 0.052 RESID 129 (S): ----- ----- 0.168 1.258 ----- ----- RESID 130 (F): -1.956 -0.062 0.863 -0.942 0.765 -0.995 RESID 131 (Y): 1.680 -0.389 0.398 1.010 1.231 1.086 RESID 132 (V): -1.447 ----- 0.104 -0.546 0.041 0.143 RESID 133 (R): 0.163 ----- ----- -0.540 0.006 -0.707 RESID 134 (T): ----- ----- ----- -2.011 1.234 ----- RESID 135 (C): 4.056 ----- ----- -0.809 12.038 -0.322 RESID 136 (N): ----- -0.683 1.383 -1.269 0.344 ----- RESID 137 (K): 3.887 -0.111 0.487 0.410 0.008 0.254 RESID 138 (N): -0.026 ----- ----- -0.174 -0.473 0.322 RESID 139 (P): ----- 0.100 -0.485 -0.877 0.592 ----- RESID 140 (K): 1.236 28.575 -1.325 -1.349 ----- -0.444 RESID 141 (K): 0.811 ----- 0.746 -1.307 -2.918 0.359 RESID 142 (T): 2.956 ----- ----- -0.958 2.198 0.317 RESID 143 (K): ----- ----- 2.739 ----- ----- ----- RESID 144 (W): 0.975 ----- 2.520 0.859 2.248 0.742 RESID 145 (W): -6.448 ----- ----- 1.513 1.786 0.730 RESID 146 (Y): ----- ----- -0.646 -1.205 -0.311 ----- RESID 147 (H): -5.844 -0.097 2.577 -0.060 0.450 -0.068 RESID 148 (D): -3.424 0.028 -0.976 1.588 0.309 0.011 RESID 149 (D): -6.821 0.047 -0.911 -1.854 0.525 -0.310 RESID 150 (T): 2.429 -0.093 -0.776 0.103 0.500 -0.273 DATA CS_STAT_INFO N RMS: 3.587 ppm Count: 112 Average Difference: 0.508 +/- 3.566 ppm DATA CS_STAT_INFO HA RMS: 17.737 ppm Count: 94 Average Difference: -2.065 +/- 17.711 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 104 Average Difference: 0.084 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 4.371 ppm Count: 136 Average Difference: 0.078 +/- 4.386 ppm DATA CS_STAT_INFO CB RMS: 1.957 ppm Count: 125 Average Difference: -0.311 +/- 1.940 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 112 Average Difference: 0.020 +/- 0.525 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.006 0.288 RESID 6 (K): C 176.970 176.970 179.178 -2.208 RESID 6 (K): CA 58.370 58.370 59.855 -1.485 RESID 6 (K): CB 32.480 32.480 32.311 0.169 RESID 7 (R): N 119.704 119.704 119.571 0.133 RESID 7 (R): HA 4.198 4.198 4.166 0.032 RESID 7 (R): C 178.270 178.270 178.726 -0.456 RESID 7 (R): CA 59.030 59.030 59.326 -0.296 RESID 7 (R): CB 28.560 28.560 30.415 -1.855 RESID 7 (R): H 8.599 8.599 8.132 0.467 RESID 8 (L): N 119.704 119.704 122.167 -2.463 RESID 8 (L): HA 4.090 4.090 3.657 0.433 RESID 8 (L): C 178.980 178.980 178.492 0.488 RESID 8 (L): CA 58.290 58.290 57.973 0.317 RESID 8 (L): CB 42.060 42.060 41.299 0.761 RESID 8 (L): H 8.599 8.599 8.513 0.086 RESID 9 (Q): N 117.512 117.512 116.841 0.671 RESID 9 (Q): HA 4.037 4.037 3.971 0.066 RESID 9 (Q): C 178.610 178.610 178.842 -0.232 RESID 9 (Q): CA 59.310 59.310 58.380 0.930 RESID 9 (Q): CB 28.480 28.480 28.135 0.345 RESID 9 (Q): H 8.066 8.066 8.025 0.041 RESID 10 (K): N 119.556 119.556 120.600 -1.044 RESID 10 (K): HA 4.080 4.080 3.957 0.123 RESID 10 (K): C 180.040 180.040 178.766 1.274 RESID 10 (K): CA 59.680 59.680 59.971 -0.291 RESID 10 (K): CB 32.460 32.460 32.263 0.197 RESID 10 (K): H 7.678 7.678 8.112 -0.434 RESID 11 (E): N 120.347 120.347 120.730 -0.383 RESID 11 (E): HA 4.176 4.176 4.013 0.163 RESID 11 (E): C 178.770 178.770 178.834 -0.064 RESID 11 (E): CA 61.040 61.040 59.513 1.527 RESID 11 (E): CB 30.660 30.660 29.572 1.088 RESID 11 (E): H 8.533 8.533 8.118 0.415 RESID 12 (L): N 123.285 123.285 119.463 3.822 RESID 12 (L): C 178.570 178.570 178.953 -0.383 RESID 12 (L): CA 58.120 58.120 57.580 0.540 RESID 12 (L): CB 41.080 41.080 41.743 -0.663 RESID 12 (L): H 8.685 8.685 8.005 0.680 RESID 13 (L): N 118.881 118.881 119.827 -0.946 RESID 13 (L): HA 3.997 3.997 4.014 -0.017 RESID 13 (L): C 179.260 179.260 179.255 0.005 RESID 13 (L): CA 57.900 57.900 57.635 0.265 RESID 13 (L): CB 41.890 41.890 41.463 0.427 RESID 13 (L): H 7.588 7.588 8.434 -0.846 RESID 14 (A): N 120.667 120.667 122.414 -1.747 RESID 14 (A): HA 4.190 4.190 3.989 0.201 RESID 14 (A): C 176.270 176.270 179.548 -3.278 RESID 14 (A): CA 55.190 55.190 55.072 0.118 RESID 14 (A): CB 18.030 18.030 18.183 -0.153 RESID 14 (A): H 7.617 7.617 7.870 -0.253 RESID 15 (L): N 119.965 119.965 120.156 -0.191 RESID 15 (L): CA 57.450 57.450 57.535 -0.085 RESID 15 (L): CB 42.260 42.260 41.661 0.599 RESID 15 (L): H 7.726 7.726 7.975 -0.249 RESID 16 (Q): N 115.381 115.381 116.429 -1.048 RESID 16 (Q): HA 3.978 3.978 3.922 0.056 RESID 16 (Q): C 177.950 177.950 178.552 -0.602 RESID 16 (Q): CA 58.460 58.460 58.291 0.169 RESID 16 (Q): CB 29.790 29.790 28.608 1.182 RESID 16 (Q): H 8.028 8.028 8.214 -0.186 RESID 17 (N): N 114.975 114.975 116.848 -1.873 RESID 17 (N): HA 4.630 4.630 4.539 0.091 RESID 17 (N): C 175.303 175.303 175.499 -0.196 RESID 17 (N): CA 54.880 54.880 55.219 -0.339 RESID 17 (N): CB 39.850 39.850 39.086 0.764 RESID 17 (N): H 8.136 8.136 8.027 0.109 RESID 18 (D): N 119.698 119.698 118.375 1.323 RESID 18 (D): CA 52.460 52.460 51.180 1.280 RESID 18 (D): CB 41.510 41.510 41.984 -0.474 RESID 18 (D): H 8.218 8.218 7.839 0.379 RESID 21 (P): HA 4.315 4.315 4.275 0.040 RESID 21 (P): C 177.867 177.867 177.660 0.207 RESID 21 (P): CA 63.820 63.820 64.085 -0.265 RESID 21 (P): CB 31.570 31.570 31.688 -0.118 RESID 22 (G): N 111.293 111.293 112.366 -1.073 RESID 22 (G): C 174.342 174.342 173.616 0.726 RESID 22 (G): CA 45.990 45.990 45.237 0.753 RESID 22 (G): H 8.506 8.506 8.589 -0.083 RESID 23 (M): N 118.966 118.966 120.055 -1.089 RESID 23 (M): HA 5.699 5.699 5.528 0.171 RESID 23 (M): C 175.386 175.386 174.278 1.108 RESID 23 (M): CA 55.270 55.270 54.391 0.879 RESID 23 (M): CB 35.890 35.890 35.782 0.108 RESID 23 (M): H 8.017 8.017 7.864 0.153 RESID 24 (T): N 112.647 112.647 122.720 -10.073 RESID 24 (T): HA 4.596 4.596 4.656 -0.060 RESID 24 (T): C 173.407 173.407 172.314 1.093 RESID 24 (T): CA 60.850 60.850 61.947 -1.097 RESID 24 (T): CB 72.360 72.360 71.464 0.896 RESID 24 (T): H 8.565 8.565 8.979 -0.414 RESID 25 (L): N 126.920 126.920 127.317 -0.397 RESID 25 (L): HA 4.296 4.296 5.221 -0.925 RESID 25 (L): C 175.624 175.624 174.731 0.893 RESID 25 (L): CA 56.170 56.170 53.338 2.832 RESID 25 (L): CB 42.710 42.710 45.139 -2.429 RESID 25 (L): H 9.189 9.189 8.376 0.813 RESID 26 (N): N 127.108 127.108 124.229 2.879 RESID 26 (N): C 173.783 173.783 173.887 -0.104 RESID 26 (N): CA 54.100 54.100 51.988 2.112 RESID 26 (N): CB 40.370 40.370 40.840 -0.470 RESID 26 (N): H 9.000 9.000 8.884 0.116 RESID 27 (E): N 108.990 108.990 123.055 -14.065 RESID 27 (E): CA 56.610 56.610 56.119 0.491 RESID 27 (E): H 7.631 7.631 8.774 -1.143 RESID 30 (V): C 177.011 177.011 177.022 -0.011 RESID 30 (V): CA 55.230 55.230 59.635 -4.405 RESID 30 (V): CB 30.860 30.860 34.666 -3.806 RESID 31 (Q): N 125.960 125.960 119.496 6.464 RESID 31 (Q): CA 58.430 58.430 58.161 0.269 RESID 31 (Q): CB 29.130 29.130 28.304 0.826 RESID 31 (Q): H 7.880 7.880 8.725 -0.845 RESID 34 (I): HA 4.660 4.660 4.233 0.427 RESID 34 (I): C 178.642 178.642 175.159 3.483 RESID 34 (I): CA 54.970 54.970 60.320 -5.350 RESID 34 (I): CB 42.000 42.000 39.462 2.538 RESID 35 (T): N 110.980 110.980 123.942 -12.962 RESID 35 (T): CA 61.070 61.070 62.671 -1.601 RESID 35 (T): CB 69.090 69.090 69.449 -0.359 RESID 35 (T): H 7.825 7.825 8.591 -0.766 RESID 36 (Q): HA 5.624 5.624 5.193 0.431 RESID 36 (Q): C 174.178 174.178 174.550 -0.372 RESID 36 (Q): CA 55.090 55.090 54.074 1.016 RESID 36 (Q): CB 32.290 32.290 33.933 -1.643 RESID 37 (W): N 123.942 123.942 120.315 3.627 RESID 37 (W): HA 5.576 5.576 5.472 0.104 RESID 37 (W): C 174.959 174.959 176.360 -1.401 RESID 37 (W): CA 53.630 53.630 54.505 -0.875 RESID 37 (W): CB 32.950 32.950 32.708 0.242 RESID 37 (W): H 9.242 9.242 8.951 0.291 RESID 38 (I): N 121.559 121.559 123.273 -1.714 RESID 38 (I): HA 5.279 5.279 4.980 0.299 RESID 38 (I): CA 59.430 59.430 60.691 -1.261 RESID 38 (I): CB 39.240 39.240 39.415 -0.175 RESID 38 (I): H 8.778 8.778 9.317 -0.539 RESID 39 (V): N 128.719 128.719 129.147 -0.428 RESID 39 (V): HA 4.581 4.581 5.071 -0.490 RESID 39 (V): C 175.175 175.175 175.042 0.133 RESID 39 (V): CA 61.250 61.250 60.546 0.704 RESID 39 (V): CB 35.850 35.850 34.585 1.265 RESID 39 (V): H 9.533 9.533 8.957 0.576 RESID 40 (D): N 128.451 128.451 128.644 -0.193 RESID 40 (D): HA 5.218 5.218 5.732 -0.514 RESID 40 (D): C 175.157 175.157 175.463 -0.306 RESID 40 (D): CA 55.310 55.310 53.008 2.302 RESID 40 (D): CB 42.500 42.500 43.224 -0.724 RESID 40 (D): H 9.165 9.165 9.032 0.133 RESID 41 (M): N 120.544 120.544 120.800 -0.256 RESID 41 (M): HA 5.467 5.467 5.557 -0.090 RESID 41 (M): C 173.590 173.590 174.794 -1.204 RESID 41 (M): CA 54.610 54.610 54.338 0.272 RESID 41 (M): CB 37.490 37.490 38.568 -1.078 RESID 41 (M): H 8.756 8.756 9.096 -0.340 RESID 42 (E): N 125.740 125.740 122.163 3.577 RESID 42 (E): HA 5.010 5.010 5.322 -0.312 RESID 42 (E): C 177.323 177.323 177.371 -0.048 RESID 42 (E): CA 54.480 54.480 54.091 0.389 RESID 42 (E): CB 32.260 32.260 33.381 -1.121 RESID 42 (E): H 8.706 8.706 8.540 0.166 RESID 43 (G): N 111.314 111.314 113.035 -1.721 RESID 43 (G): C 174.121 174.121 173.640 0.481 RESID 43 (G): CA 45.390 45.390 45.025 0.365 RESID 43 (G): H 8.917 8.917 8.741 0.176 RESID 44 (A): N 128.665 128.665 125.683 2.982 RESID 44 (A): CA 51.060 51.060 50.213 0.847 RESID 44 (A): CB 18.470 18.470 18.667 -0.197 RESID 44 (A): H 8.918 8.918 8.703 0.215 RESID 45 (P): HA 4.300 4.300 4.266 0.034 RESID 45 (P): C 177.598 177.598 177.575 0.023 RESID 45 (P): CA 63.410 63.410 63.626 -0.216 RESID 45 (P): CB 31.790 31.790 31.611 0.179 RESID 46 (G): N 111.319 111.319 113.063 -1.744 RESID 46 (G): C 174.290 174.290 174.685 -0.395 RESID 46 (G): CA 45.910 45.910 45.256 0.654 RESID 46 (G): H 9.449 9.449 9.352 0.097 RESID 47 (T): N 107.981 107.981 112.360 -4.379 RESID 47 (T): HA 4.801 4.801 4.619 0.182 RESID 47 (T): C 176.158 176.158 176.113 0.045 RESID 47 (T): CA 60.380 60.380 60.028 0.352 RESID 47 (T): CB 73.420 73.420 71.401 2.018 RESID 47 (T): H 7.426 7.426 7.464 -0.038 RESID 48 (L): N 119.132 119.132 120.668 -1.536 RESID 48 (L): HA 4.057 4.057 4.134 -0.077 RESID 48 (L): C 175.907 175.907 177.043 -1.136 RESID 48 (L): CA 56.490 56.490 56.788 -0.298 RESID 48 (L): CB 41.620 41.620 41.244 0.376 RESID 48 (L): H 8.966 8.966 8.859 0.107 RESID 49 (Y): N 113.649 113.649 115.158 -1.509 RESID 49 (Y): HA 4.825 4.825 5.052 -0.227 RESID 49 (Y): C 174.634 174.634 175.802 -1.168 RESID 49 (Y): CA 56.110 56.110 56.679 -0.569 RESID 49 (Y): CB 38.390 38.390 39.178 -0.788 RESID 49 (Y): H 7.205 7.205 7.798 -0.593 RESID 50 (E): N 122.006 122.006 121.828 0.178 RESID 50 (E): HA 3.477 3.477 4.206 -0.729 RESID 50 (E): C 177.182 177.182 177.513 -0.331 RESID 50 (E): CA 58.100 58.100 58.221 -0.121 RESID 50 (E): CB 30.040 30.040 28.709 1.331 RESID 50 (E): H 6.934 6.934 7.457 -0.523 RESID 51 (G): N 115.165 115.165 116.058 -0.893 RESID 51 (G): C 173.997 173.997 174.185 -0.188 RESID 51 (G): CA 45.500 45.500 45.109 0.391 RESID 51 (G): H 8.752 8.752 8.617 0.135 RESID 52 (E): N 120.251 120.251 121.774 -1.523 RESID 52 (E): HA 3.970 3.970 4.222 -0.252 RESID 52 (E): CA 56.440 56.440 55.988 0.452 RESID 52 (E): CB 32.700 32.700 30.881 1.819 RESID 52 (E): H 7.900 7.900 8.057 -0.157 RESID 53 (K): N 120.435 120.435 125.745 -5.310 RESID 53 (K): HA 4.686 4.686 4.960 -0.274 RESID 53 (K): C 175.285 175.285 175.760 -0.475 RESID 53 (K): CA 55.380 55.380 56.030 -0.650 RESID 53 (K): CB 34.060 34.060 33.264 0.796 RESID 53 (K): H 8.046 8.046 8.319 -0.273 RESID 54 (F): N 122.724 122.724 124.810 -2.086 RESID 54 (F): HA 5.520 5.520 4.900 0.620 RESID 54 (F): C 175.151 175.151 174.460 0.691 RESID 54 (F): CA 54.690 54.690 56.969 -2.279 RESID 54 (F): CB 43.600 43.600 43.085 0.515 RESID 54 (F): H 9.082 9.082 8.882 0.200 RESID 55 (Q): N 121.971 121.971 121.816 0.155 RESID 55 (Q): HA 5.351 5.351 5.656 -0.305 RESID 55 (Q): C 173.802 173.802 174.211 -0.409 RESID 55 (Q): CA 56.200 56.200 54.719 1.481 RESID 55 (Q): CB 34.320 34.320 32.789 1.531 RESID 55 (Q): H 10.001 10.001 9.012 0.989 RESID 56 (L): N 124.898 124.898 125.501 -0.603 RESID 56 (L): HA 4.692 4.692 5.241 -0.549 RESID 56 (L): C 174.265 174.265 175.169 -0.904 RESID 56 (L): CA 53.420 53.420 53.159 0.261 RESID 56 (L): CB 46.690 46.690 45.327 1.363 RESID 56 (L): H 9.573 9.573 9.072 0.501 RESID 57 (L): N 124.234 124.234 122.723 1.511 RESID 57 (L): HA 5.170 5.170 5.363 -0.193 RESID 57 (L): C 174.551 174.551 174.612 -0.061 RESID 57 (L): CA 53.670 53.670 53.300 0.370 RESID 57 (L): CB 45.520 45.520 45.380 0.140 RESID 57 (L): H 8.890 8.890 8.843 0.047 RESID 58 (F): N 124.003 124.003 126.307 -2.304 RESID 58 (F): HA 4.750 4.750 5.643 -0.893 RESID 58 (F): C 174.407 174.407 175.139 -0.732 RESID 58 (F): CA 56.000 56.000 55.822 0.178 RESID 58 (F): CB 42.940 42.940 43.303 -0.363 RESID 58 (F): H 9.134 9.134 9.287 -0.153 RESID 59 (K): N 120.089 120.089 123.963 -3.874 RESID 59 (K): HA 4.883 4.883 4.555 0.328 RESID 59 (K): C 175.192 175.192 175.438 -0.246 RESID 59 (K): CA 54.820 54.820 54.653 0.167 RESID 59 (K): CB 35.530 35.530 34.559 0.971 RESID 59 (K): H 8.732 8.732 8.913 -0.181 RESID 60 (F): N 123.988 123.988 128.471 -4.483 RESID 60 (F): HA 4.304 4.304 3.766 0.538 RESID 60 (F): C 174.636 174.636 174.351 0.285 RESID 60 (F): CA 57.250 57.250 58.168 -0.918 RESID 60 (F): CB 41.160 41.160 38.961 2.199 RESID 60 (F): H 8.649 8.649 8.142 0.507 RESID 61 (S): N 117.599 117.599 122.272 -4.673 RESID 61 (S): C 174.771 174.771 175.390 -0.619 RESID 61 (S): CA 57.130 57.130 57.671 -0.541 RESID 61 (S): CB 66.030 66.030 63.735 2.295 RESID 61 (S): H 8.066 8.066 7.925 0.141 RESID 62 (S): N 119.994 119.994 124.258 -4.264 RESID 62 (S): CA 61.650 61.650 60.142 1.508 RESID 62 (S): H 8.265 8.265 8.690 -0.425 RESID 63 (R): HA 4.450 4.450 4.557 -0.107 RESID 63 (R): C 175.086 175.086 175.231 -0.145 RESID 63 (R): CA 57.670 57.670 54.907 2.763 RESID 63 (R): CB 30.050 30.050 30.985 -0.935 RESID 64 (Y): N 120.957 120.957 124.764 -3.807 RESID 64 (Y): CA 59.680 59.680 58.494 1.186 RESID 64 (Y): CB 38.720 38.720 39.479 -0.759 RESID 64 (Y): H 7.471 7.471 7.489 -0.018 RESID 65 (P): HA 3.670 3.670 4.000 -0.330 RESID 65 (P): C 174.345 174.345 175.321 -0.976 RESID 65 (P): CA 63.460 63.460 62.595 0.865 RESID 65 (P): CB 33.370 33.370 30.585 2.785 RESID 66 (F): N 126.070 126.070 120.729 5.341 RESID 66 (F): HA 4.243 4.243 4.825 -0.582 RESID 66 (F): C 175.867 175.867 174.756 1.111 RESID 66 (F): CA 61.080 61.080 58.124 2.956 RESID 66 (F): CB 38.010 38.010 39.090 -1.081 RESID 66 (F): H 8.630 8.630 8.168 0.462 RESID 67 (D): N 118.021 118.021 118.240 -0.219 RESID 67 (D): HA 3.959 3.959 4.458 -0.499 RESID 67 (D): CA 5.630 5.630 53.102 -47.472 RESID 67 (D): CB 34.840 34.840 42.930 -8.090 RESID 67 (D): H 7.126 7.126 7.614 -0.488 RESID 68 (S): N 120.730 120.730 116.290 4.440 RESID 68 (S): CA 55.750 55.750 55.564 0.186 RESID 68 (S): CB 61.900 61.900 62.835 -0.935 RESID 68 (S): H 8.091 8.091 7.962 0.129 RESID 69 (P): HA 4.356 4.356 4.434 -0.078 RESID 69 (P): CA 62.080 62.080 62.406 -0.325 RESID 69 (P): CB 32.710 32.710 32.803 -0.093 RESID 70 (Q): N 119.493 119.493 120.865 -1.372 RESID 70 (Q): CA 55.070 55.070 55.359 -0.290 RESID 70 (Q): CB 30.490 30.490 29.275 1.215 RESID 70 (Q): H 8.049 8.049 8.092 -0.043 RESID 71 (V): HA 4.400 4.400 4.891 -0.491 RESID 71 (V): CA 59.810 59.810 59.421 0.389 RESID 71 (V): CB 32.840 32.840 33.974 -1.134 RESID 72 (M): N 120.767 120.767 121.230 -0.463 RESID 72 (M): HA 4.731 4.731 5.079 -0.348 RESID 72 (M): C 174.779 174.779 173.989 0.790 RESID 72 (M): CA 54.390 54.390 53.979 0.411 RESID 72 (M): CB 36.140 36.140 36.594 -0.454 RESID 72 (M): H 8.245 8.245 8.311 -0.066 RESID 73 (F): N 120.458 120.458 119.265 1.193 RESID 73 (F): HA 5.214 5.214 5.258 -0.044 RESID 73 (F): C 175.404 175.404 176.337 -0.933 RESID 73 (F): CA 59.580 59.580 58.677 0.903 RESID 73 (F): CB 40.620 40.620 40.289 0.330 RESID 73 (F): H 9.193 9.193 8.673 0.520 RESID 74 (T): N 113.842 113.842 116.283 -2.441 RESID 74 (T): HA 4.777 4.777 4.670 0.107 RESID 74 (T): C 173.551 173.551 173.313 0.238 RESID 74 (T): CA 59.580 59.580 60.448 -0.868 RESID 74 (T): CB 71.300 71.300 71.143 0.157 RESID 74 (T): H 8.894 8.894 8.991 -0.097 RESID 75 (G): N 109.259 109.259 112.132 -2.873 RESID 75 (G): C 173.980 173.980 173.596 0.384 RESID 75 (G): CA 44.710 44.710 44.734 -0.024 RESID 75 (G): H 8.058 8.058 7.785 0.273 RESID 76 (E): N 116.661 116.661 117.776 -1.115 RESID 76 (E): HA 4.141 4.141 4.201 -0.060 RESID 76 (E): C 176.624 176.624 175.753 0.871 RESID 76 (E): CA 58.040 58.040 57.344 0.696 RESID 76 (E): CB 30.910 30.910 29.826 1.084 RESID 76 (E): H 8.356 8.356 8.493 -0.137 RESID 77 (N): N 118.469 118.469 118.493 -0.024 RESID 77 (N): HA 5.110 5.110 4.786 0.324 RESID 77 (N): C 176.525 176.525 173.883 2.642 RESID 77 (N): CA 52.240 52.240 52.692 -0.452 RESID 77 (N): CB 39.710 39.710 39.479 0.231 RESID 77 (N): H 8.614 8.614 8.078 0.536 RESID 78 (I): N 117.605 117.605 125.276 -7.671 RESID 78 (I): CA 59.390 59.390 56.932 2.458 RESID 78 (I): CB 41.640 41.640 36.590 5.050 RESID 78 (I): H 7.736 7.736 8.252 -0.516 RESID 79 (P): C 176.134 176.134 176.041 0.093 RESID 79 (P): CA 62.830 62.830 62.748 0.083 RESID 79 (P): CB 31.160 31.160 31.956 -0.796 RESID 80 (V): N 123.378 123.378 123.208 0.170 RESID 80 (V): CA 62.830 62.830 62.553 0.277 RESID 80 (V): CB 29.920 29.920 31.937 -2.017 RESID 80 (V): H 8.297 8.297 8.524 -0.227 RESID 82 (P): C 176.169 176.169 176.708 -0.539 RESID 82 (P): CA 64.710 64.710 64.941 -0.231 RESID 82 (P): CB 31.670 31.670 31.863 -0.193 RESID 83 (H): N 121.199 121.199 113.347 7.852 RESID 83 (H): HA 4.841 4.841 4.815 0.026 RESID 83 (H): C 173.457 173.457 173.699 -0.242 RESID 83 (H): CA 54.680 54.680 56.226 -1.546 RESID 83 (H): CB 31.230 31.230 30.530 0.700 RESID 83 (H): H 10.996 10.996 8.974 2.022 RESID 84 (V): N 121.050 121.050 120.798 0.252 RESID 84 (V): HA 4.777 4.777 4.974 -0.197 RESID 84 (V): C 175.155 175.155 174.487 0.668 RESID 84 (V): CA 61.100 61.100 60.854 0.246 RESID 84 (V): CB 34.110 34.110 33.893 0.217 RESID 84 (V): H 8.058 8.058 7.647 0.411 RESID 85 (Y): N 126.195 126.195 125.033 1.162 RESID 85 (Y): HA 4.685 4.685 4.838 -0.153 RESID 85 (Y): C 179.268 179.268 177.498 1.770 RESID 85 (Y): CA 59.390 59.390 57.261 2.129 RESID 85 (Y): CB 41.270 41.270 40.526 0.744 RESID 85 (Y): H 9.136 9.136 9.164 -0.028 RESID 86 (S): N 115.546 115.546 117.229 -1.683 RESID 86 (S): HA 3.935 3.935 4.221 -0.286 RESID 86 (S): C 174.309 174.309 174.435 -0.126 RESID 86 (S): CA 61.890 61.890 60.589 1.302 RESID 86 (S): CB 62.230 62.230 63.251 -1.021 RESID 86 (S): H 10.052 10.052 8.856 1.196 RESID 87 (N): N 116.470 116.470 115.799 0.671 RESID 87 (N): C 175.624 175.624 175.822 -0.198 RESID 87 (N): CA 52.340 52.340 52.487 -0.147 RESID 87 (N): CB 37.490 37.490 37.900 -0.410 RESID 87 (N): H 7.331 7.331 8.076 -0.745 RESID 88 (G): N 108.412 108.412 107.888 0.524 RESID 88 (G): C 174.247 174.247 174.167 0.080 RESID 88 (G): CA 45.910 45.910 45.242 0.668 RESID 88 (G): H 8.737 8.737 8.455 0.282 RESID 89 (H): N 119.508 119.508 122.574 -3.066 RESID 89 (H): CA 56.300 56.300 57.645 -1.345 RESID 89 (H): CB 31.860 31.860 30.556 1.304 RESID 89 (H): H 7.494 7.494 8.767 -1.273 RESID 90 (I): HA 4.414 4.414 4.738 -0.324 RESID 90 (I): C 174.510 174.510 175.463 -0.953 RESID 90 (I): CA 58.320 58.320 60.213 -1.893 RESID 90 (I): CB 39.280 39.280 39.773 -0.493 RESID 91 (C): N 123.587 123.587 128.880 -5.293 RESID 91 (C): CA 63.580 63.580 57.835 5.745 RESID 91 (C): CB 33.390 33.390 26.021 7.369 RESID 91 (C): H 7.304 7.304 8.799 -1.495 RESID 92 (L): HA 4.670 4.670 4.786 -0.116 RESID 92 (L): C 175.822 175.822 178.269 -2.447 RESID 92 (L): CA 59.460 59.460 53.105 6.355 RESID 92 (L): CB 41.420 41.420 45.501 -4.081 RESID 93 (S): N 111.707 111.707 119.994 -8.287 RESID 93 (S): HA 4.331 4.331 4.350 -0.019 RESID 93 (S): C 177.433 177.433 176.519 0.914 RESID 93 (S): CA 62.150 62.150 60.790 1.360 RESID 93 (S): H 9.037 9.037 8.805 0.232 RESID 94 (I): N 118.993 118.993 116.731 2.262 RESID 94 (I): HA 173.538 173.538 3.938 169.600 RESID 94 (I): CA 64.310 64.310 63.604 0.706 RESID 94 (I): CB 37.900 37.900 37.432 0.468 RESID 94 (I): H 7.859 7.859 8.120 -0.261 RESID 95 (L): N 113.763 113.763 118.453 -4.690 RESID 95 (L): HA 4.652 4.652 4.475 0.177 RESID 95 (L): C 178.458 178.458 177.930 0.528 RESID 95 (L): CA 55.330 55.330 56.101 -0.771 RESID 95 (L): CB 42.080 42.080 41.957 0.123 RESID 95 (L): H 7.351 7.351 7.744 -0.393 RESID 96 (T): N 109.929 109.929 112.207 -2.278 RESID 96 (T): HA 4.338 4.338 4.561 -0.223 RESID 96 (T): C 175.947 175.947 176.585 -0.638 RESID 96 (T): CA 60.960 60.960 63.392 -2.432 RESID 96 (T): CB 69.280 69.280 69.465 -0.185 RESID 96 (T): H 7.794 7.794 8.089 -0.295 RESID 97 (E): N 123.314 123.314 120.375 2.939 RESID 97 (E): HA 4.317 4.317 4.336 -0.019 RESID 97 (E): C 176.907 176.907 177.223 -0.316 RESID 97 (E): CA 58.680 58.680 58.523 0.157 RESID 97 (E): CB 30.790 30.790 30.207 0.583 RESID 97 (E): H 8.913 8.913 8.170 0.743 RESID 98 (D): N 116.420 116.420 117.652 -1.232 RESID 98 (D): CA 54.190 54.190 53.847 0.343 RESID 98 (D): CB 41.500 41.500 41.045 0.455 RESID 98 (D): H 8.124 8.124 8.130 -0.006 RESID 99 (W): HA 4.420 4.420 4.511 -0.091 RESID 99 (W): C 176.495 176.495 175.184 1.311 RESID 99 (W): CA 59.430 59.430 58.784 0.646 RESID 99 (W): CB 29.580 29.580 29.889 -0.309 RESID 100 (S): N 120.993 120.993 121.501 -0.508 RESID 100 (S): CA 55.370 55.370 54.252 1.118 RESID 100 (S): CB 64.860 64.860 64.640 0.220 RESID 100 (S): H 5.703 5.703 7.025 -1.322 RESID 101 (P): HA 4.193 4.193 4.182 0.011 RESID 101 (P): C 175.227 175.227 176.500 -1.273 RESID 101 (P): CA 63.700 63.700 64.585 -0.885 RESID 101 (P): CB 31.420 31.420 31.554 -0.134 RESID 102 (A): N 118.668 118.668 118.420 0.248 RESID 102 (A): HA 4.094 4.094 4.084 0.010 RESID 102 (A): C 178.797 178.797 177.843 0.954 RESID 102 (A): CA 52.830 52.830 52.680 0.150 RESID 102 (A): CB 19.010 19.010 19.345 -0.335 RESID 102 (A): H 7.290 7.290 7.331 -0.041 RESID 103 (L): N 119.365 119.365 118.416 0.949 RESID 103 (L): CA 54.210 54.210 54.604 -0.394 RESID 103 (L): CB 41.710 41.710 42.411 -0.701 RESID 103 (L): H 7.263 7.263 7.079 0.184 RESID 104 (S): HA 4.381 4.381 5.201 -0.820 RESID 104 (S): C 175.278 175.278 175.185 0.093 RESID 104 (S): CA 56.500 56.500 56.406 0.094 RESID 104 (S): CB 66.770 66.770 66.597 0.173 RESID 105 (V): N 123.025 123.025 126.178 -3.153 RESID 105 (V): HA 3.612 3.612 3.680 -0.068 RESID 105 (V): C 179.053 179.053 176.428 2.625 RESID 105 (V): CA 68.070 68.070 65.900 2.170 RESID 105 (V): CB 31.620 31.620 31.596 0.024 RESID 105 (V): H 9.841 9.841 9.501 0.340 RESID 106 (Q): N 121.218 121.218 117.591 3.627 RESID 106 (Q): HA 3.855 3.855 4.034 -0.179 RESID 106 (Q): C 177.698 177.698 177.829 -0.131 RESID 106 (Q): CA 61.130 61.130 58.398 2.732 RESID 106 (Q): CB 28.230 28.230 28.357 -0.127 RESID 106 (Q): H 9.109 9.109 7.914 1.195 RESID 107 (S): N 115.531 115.531 116.450 -0.919 RESID 107 (S): C 177.828 177.828 176.248 1.580 RESID 107 (S): CA 62.500 62.500 61.101 1.399 RESID 107 (S): CB 62.670 62.670 63.762 -1.092 RESID 107 (S): H 8.209 8.209 8.335 -0.126 RESID 108 (V): N 123.756 123.756 123.991 -0.235 RESID 108 (V): HA 3.661 3.661 3.821 -0.160 RESID 108 (V): C 178.087 178.087 178.158 -0.071 RESID 108 (V): CA 66.970 66.970 66.919 0.050 RESID 108 (V): CB 31.710 31.710 31.901 -0.192 RESID 108 (V): H 8.256 8.256 8.171 0.085 RESID 109 (C): N 118.175 118.175 117.549 0.626 RESID 109 (C): HA 3.935 3.935 4.259 -0.324 RESID 109 (C): C 176.918 176.918 176.823 0.095 RESID 109 (C): CA 65.890 65.890 64.376 1.514 RESID 109 (C): CB 27.800 27.800 26.911 0.889 RESID 109 (C): H 8.781 8.781 8.649 0.132 RESID 110 (L): N 118.491 118.491 121.850 -3.359 RESID 110 (L): HA 4.110 4.110 4.104 0.006 RESID 110 (L): C 180.150 180.150 178.124 2.026 RESID 110 (L): CA 58.480 58.480 57.883 0.597 RESID 110 (L): CB 41.010 41.010 41.587 -0.577 RESID 110 (L): H 8.543 8.543 7.883 0.660 RESID 111 (S): N 117.917 117.917 115.998 1.919 RESID 111 (S): C 177.009 177.009 176.954 0.055 RESID 111 (S): CA 63.050 63.050 62.519 0.531 RESID 111 (S): CB 62.980 62.980 62.837 0.142 RESID 111 (S): H 8.181 8.181 8.006 0.175 RESID 112 (I): N 124.764 124.764 122.920 1.844 RESID 112 (I): HA 3.673 3.673 3.613 0.060 RESID 112 (I): C 177.441 177.441 177.778 -0.337 RESID 112 (I): CA 65.430 65.430 65.584 -0.154 RESID 112 (I): CB 37.950 37.950 37.757 0.193 RESID 112 (I): H 8.249 8.249 8.060 0.189 RESID 113 (I): N 121.123 121.123 120.033 1.090 RESID 113 (I): HA 3.596 3.596 3.414 0.182 RESID 113 (I): C 179.525 179.525 178.123 1.402 RESID 113 (I): CA 66.260 66.260 65.830 0.430 RESID 113 (I): CB 38.780 38.780 37.653 1.127 RESID 113 (I): H 8.415 8.415 8.326 0.089 RESID 114 (S): N 115.247 115.247 116.424 -1.177 RESID 114 (S): HA 4.300 4.300 4.221 0.079 RESID 114 (S): C 176.915 176.915 176.721 0.194 RESID 114 (S): CA 61.510 61.510 61.198 0.312 RESID 114 (S): CB 62.990 62.990 63.132 -0.142 RESID 114 (S): H 8.241 8.241 8.333 -0.092 RESID 115 (M): N 122.921 122.921 123.942 -1.021 RESID 115 (M): C 179.552 179.552 178.404 1.148 RESID 115 (M): CA 59.030 59.030 58.976 0.054 RESID 115 (M): CB 33.040 33.040 32.437 0.603 RESID 115 (M): H 8.216 8.216 8.107 0.109 RESID 116 (L): N 120.553 120.553 117.824 2.729 RESID 116 (L): HA 4.077 4.077 3.618 0.459 RESID 116 (L): C 179.264 179.264 179.178 0.086 RESID 116 (L): CA 58.770 58.770 56.871 1.899 RESID 116 (L): CB 40.630 40.630 41.548 -0.918 RESID 116 (L): H 7.981 7.981 7.972 0.009 RESID 117 (S): N 114.100 114.100 111.167 2.933 RESID 117 (S): HA 4.342 4.342 4.326 0.016 RESID 117 (S): C 175.042 175.042 174.785 0.257 RESID 117 (S): CA 61.700 61.700 60.104 1.596 RESID 117 (S): CB 63.120 63.120 64.447 -1.327 RESID 117 (S): H 8.467 8.467 7.996 0.471 RESID 118 (S): N 113.628 113.628 115.383 -1.755 RESID 118 (S): HA 4.485 4.485 4.589 -0.104 RESID 118 (S): C 174.142 174.142 173.296 0.846 RESID 118 (S): CA 59.000 59.000 58.100 0.900 RESID 118 (S): CB 64.040 64.040 64.551 -0.511 RESID 118 (S): H 8.037 8.037 7.817 0.220 RESID 119 (C): N 122.293 122.293 125.793 -3.500 RESID 119 (C): CA 59.190 59.190 60.001 -0.811 RESID 119 (C): CB 28.270 28.270 28.236 0.034 RESID 119 (C): H 7.250 7.250 8.655 -1.405 RESID 120 (K): HA 4.540 4.540 4.253 0.287 RESID 120 (K): C 176.345 176.345 175.295 1.050 RESID 120 (K): CA 65.050 65.050 55.488 9.562 RESID 120 (K): CB 33.550 33.550 30.334 3.216 RESID 121 (E): N 120.936 120.936 119.288 1.648 RESID 121 (E): HA 4.229 4.229 4.529 -0.300 RESID 121 (E): C 174.053 174.053 175.938 -1.885 RESID 121 (E): CA 56.190 56.190 55.991 0.199 RESID 121 (E): CB 32.690 32.690 32.286 0.404 RESID 121 (E): H 7.700 7.700 7.596 0.104 RESID 122 (K): N 127.472 127.472 124.731 2.741 RESID 122 (K): HA 3.862 3.862 4.169 -0.307 RESID 122 (K): C 174.440 174.440 176.929 -2.489 RESID 122 (K): CA 58.280 58.280 57.943 0.337 RESID 122 (K): CB 32.410 32.410 32.879 -0.469 RESID 122 (K): H 8.890 8.890 8.676 0.214 RESID 123 (R): N 123.268 123.268 119.368 3.900 RESID 123 (R): HA 4.270 4.270 4.489 -0.219 RESID 123 (R): C 172.653 172.653 175.231 -2.578 RESID 123 (R): CA 54.580 54.580 54.747 -0.167 RESID 123 (R): CB 32.230 32.230 31.825 0.405 RESID 123 (R): H 6.841 6.841 7.884 -1.043 RESID 124 (R): N 116.787 116.787 124.540 -7.753 RESID 124 (R): CA 54.710 54.710 55.600 -0.890 RESID 124 (R): CB 29.080 29.080 30.326 -1.246 RESID 124 (R): H 8.044 8.044 8.443 -0.399 RESID 126 (P): CA 64.800 64.800 64.182 0.618 RESID 126 (P): CB 31.780 31.780 32.110 -0.330 RESID 127 (D): N 115.165 115.165 118.280 -3.115 RESID 127 (D): HA 5.124 5.124 4.791 0.333 RESID 127 (D): C 172.871 172.871 176.563 -3.692 RESID 127 (D): CA 52.670 52.670 52.640 0.030 RESID 127 (D): CB 39.140 39.140 39.164 -0.024 RESID 127 (D): H 8.711 8.711 8.568 0.143 RESID 128 (N): N 127.858 127.858 120.044 7.814 RESID 128 (N): CA 56.480 56.480 55.961 0.519 RESID 128 (N): CB 38.560 38.560 38.433 0.127 RESID 128 (N): H 8.502 8.502 8.340 0.162 RESID 129 (S): C 176.346 176.346 176.170 0.176 RESID 129 (S): CA 62.330 62.330 61.306 1.024 RESID 130 (F): N 121.897 121.897 122.950 -1.053 RESID 130 (F): HA 4.120 4.120 4.222 -0.102 RESID 130 (F): C 177.740 177.740 177.216 0.524 RESID 130 (F): CA 60.960 60.960 60.702 0.258 RESID 130 (F): CB 39.760 39.760 39.026 0.734 RESID 130 (F): H 8.022 8.022 7.966 0.056 RESID 131 (Y): N 122.173 122.173 120.321 1.852 RESID 131 (Y): HA 3.746 3.746 4.088 -0.342 RESID 131 (Y): C 178.140 178.140 176.611 1.529 RESID 131 (Y): CA 62.290 62.290 61.586 0.704 RESID 131 (Y): CB 39.540 39.540 38.551 0.989 RESID 131 (Y): H 8.871 8.871 8.301 0.570 RESID 132 (V): N 116.993 116.993 115.964 1.029 RESID 132 (V): C 178.082 178.082 178.750 -0.668 RESID 132 (V): CA 66.330 66.330 65.445 0.885 RESID 132 (V): CB 31.450 31.450 31.852 -0.402 RESID 132 (V): H 8.551 8.551 8.160 0.391 RESID 133 (R): N 118.860 118.860 118.615 0.245 RESID 133 (R): CA 58.980 58.980 58.632 0.348 RESID 133 (R): CB 30.250 30.250 30.457 -0.207 RESID 133 (R): H 7.545 7.545 8.150 -0.605 RESID 134 (T): CA 62.280 62.280 60.341 1.939 RESID 134 (T): CB 69.790 69.790 68.816 0.974 RESID 135 (C): N 125.959 125.959 122.403 3.556 RESID 135 (C): CA 59.760 59.760 58.600 1.160 RESID 135 (C): CB 39.010 39.010 27.613 11.397 RESID 135 (C): H 7.881 7.881 7.450 0.431 RESID 136 (N): HA 4.010 4.010 4.575 -0.565 RESID 136 (N): C 177.768 177.768 175.839 1.929 RESID 136 (N): CA 54.160 54.160 54.449 -0.289 RESID 136 (N): CB 38.470 38.470 38.274 0.196 RESID 137 (K): N 119.224 119.224 117.884 1.340 RESID 137 (K): HA 4.196 4.196 4.415 -0.219 RESID 137 (K): C 176.185 176.185 176.115 0.070 RESID 137 (K): CA 56.980 56.980 54.859 2.121 RESID 137 (K): CB 32.870 32.870 32.163 0.707 RESID 137 (K): H 7.678 7.678 7.739 -0.061 RESID 138 (N): N 117.174 117.174 122.140 -4.966 RESID 138 (N): CA 51.530 51.530 52.612 -1.082 RESID 138 (N): CB 38.940 38.940 38.606 0.334 RESID 138 (N): H 7.969 7.969 7.352 0.617 RESID 139 (P): HA 4.398 4.398 4.322 0.076 RESID 139 (P): C 177.335 177.335 175.880 1.455 RESID 139 (P): CA 63.850 63.850 62.994 0.856 RESID 139 (P): CB 32.110 32.110 32.497 -0.387 RESID 140 (K): N 118.218 118.218 123.254 -5.036 RESID 140 (K): HA 32.650 32.650 4.096 28.554 RESID 140 (K): C 176.564 176.564 176.693 -0.129 RESID 140 (K): CA 56.990 56.990 56.815 0.175 RESID 140 (K): H 8.108 8.108 8.292 -0.184 RESID 141 (K): N 119.276 119.276 126.281 -7.005 RESID 141 (K): C 177.924 177.924 176.203 1.721 RESID 141 (K): CA 56.100 56.100 55.666 0.433 RESID 141 (K): CB 29.780 29.780 33.452 -3.672 RESID 141 (K): H 8.135 8.135 8.254 -0.119 RESID 142 (T): N 115.380 115.380 115.390 -0.010 RESID 142 (T): CA 61.850 61.850 61.389 0.460 RESID 142 (T): CB 69.660 69.660 70.147 -0.487 RESID 142 (T): H 8.030 8.030 8.336 -0.306 RESID 143 (K): C 178.955 178.955 176.641 2.314 RESID 144 (W): N 120.470 120.470 119.578 0.892 RESID 144 (W): C 176.557 176.557 175.664 0.893 RESID 144 (W): CA 57.870 57.870 57.291 0.579 RESID 144 (W): CB 33.000 33.000 29.057 3.943 RESID 144 (W): H 8.094 8.094 7.858 0.236 RESID 145 (W): N 120.330 120.330 123.171 -2.841 RESID 145 (W): CA 57.120 57.120 56.106 1.014 RESID 145 (W): CB 32.850 32.850 29.148 3.703 RESID 145 (W): H 8.488 8.488 6.768 1.720 RESID 146 (Y): C 174.706 174.706 174.143 0.563 RESID 146 (Y): CA 57.430 57.430 55.773 1.657 RESID 146 (Y): CB 38.740 38.740 38.932 -0.192 RESID 147 (H): N 121.604 121.604 120.645 0.959 RESID 147 (H): HA 4.186 4.186 4.357 -0.171 RESID 147 (H): C 176.874 176.874 176.103 0.771 RESID 147 (H): CA 56.240 56.240 57.239 -0.999 RESID 147 (H): CB 31.200 31.200 31.371 -0.171 RESID 147 (H): H 7.886 7.886 8.534 -0.647 RESID 148 (D): N 122.629 122.629 126.941 -4.312 RESID 148 (D): HA 4.544 4.544 4.415 0.129 RESID 148 (D): C 175.661 175.661 178.044 -2.383 RESID 148 (D): CA 54.180 54.180 57.497 -3.317 RESID 148 (D): CB 41.680 41.680 40.542 1.138 RESID 148 (D): H 8.109 8.109 8.554 -0.445 RESID 149 (D): N 121.321 121.321 119.093 2.228 RESID 149 (D): HA 4.654 4.654 4.749 -0.095 RESID 149 (D): C 176.551 176.551 177.508 -0.957 RESID 149 (D): CA 54.610 54.610 55.898 -1.288 RESID 149 (D): CB 41.360 41.360 40.560 0.800 RESID 149 (D): H 8.395 8.395 8.880 -0.485 RESID 150 (T): N 113.450 113.450 110.383 3.067 RESID 150 (T): HA 4.296 4.296 4.406 -0.110 RESID 150 (T): C 173.994 173.994 175.036 -1.042 RESID 150 (T): CA 62.310 62.310 61.084 1.226 RESID 150 (T): CB 69.870 69.870 69.310 0.560 RESID 150 (T): H 8.259 8.259 7.997 0.262 N HA C CA CB H RESID 7 (R): 0.133 0.032 -0.456 -0.296 -1.855 0.467 RESID 8 (L): -2.463 0.433 0.488 0.317 0.761 0.086 RESID 9 (Q): 0.671 0.066 -0.232 0.930 0.345 0.041 RESID 10 (K): -1.044 0.123 1.274 -0.291 0.197 -0.434 RESID 11 (E): -0.383 0.163 -0.064 1.527 1.088 0.415 RESID 12 (L): 3.822 ----- -0.383 0.540 -0.663 0.680 RESID 13 (L): -0.946 -0.017 0.005 0.265 0.427 -0.846 RESID 14 (A): -1.747 0.201 -3.278 0.118 -0.153 -0.253 RESID 15 (L): -0.191 ----- ----- -0.085 0.599 -0.249 RESID 16 (Q): -1.048 0.056 -0.602 0.169 1.182 -0.186 RESID 17 (N): -1.873 0.091 -0.196 -0.339 0.764 0.109 RESID 18 (D): 1.323 ----- ----- 1.280 -0.474 0.379 RESID 21 (P): ----- 0.040 0.207 -0.265 -0.118 ----- RESID 22 (G): -1.073 ----- 0.726 0.753 ----- -0.083 RESID 23 (M): -1.089 0.171 1.108 0.879 0.108 0.153 RESID 24 (T): -10.073 -0.060 1.093 -1.097 0.896 -0.414 RESID 25 (L): -0.397 -0.925 0.893 2.832 -2.429 0.813 RESID 26 (N): 2.879 ----- -0.104 2.112 -0.470 0.116 RESID 27 (E): -14.065 ----- ----- 0.491 ----- -1.143 RESID 30 (V): ----- ----- -0.011 -4.405 -3.806 ----- RESID 31 (Q): 6.464 ----- ----- 0.269 0.826 -0.845 RESID 34 (I): ----- 0.427 3.483 -5.350 2.538 ----- RESID 35 (T): -12.962 ----- ----- -1.601 -0.359 -0.766 RESID 36 (Q): ----- 0.431 -0.372 1.016 -1.643 ----- RESID 37 (W): 3.627 0.104 -1.401 -0.875 0.242 0.291 RESID 38 (I): -1.714 0.299 ----- -1.261 -0.175 -0.539 RESID 39 (V): -0.428 -0.490 0.133 0.704 1.265 0.576 RESID 40 (D): -0.193 -0.514 -0.306 2.302 -0.724 0.133 RESID 41 (M): -0.256 -0.090 -1.204 0.272 -1.078 -0.340 RESID 42 (E): 3.577 -0.312 -0.048 0.389 -1.121 0.166 RESID 43 (G): -1.721 ----- 0.481 0.365 ----- 0.176 RESID 44 (A): 2.982 ----- ----- 0.847 -0.197 0.215 RESID 45 (P): ----- 0.034 0.023 -0.216 0.179 ----- RESID 46 (G): -1.744 ----- -0.395 0.654 ----- 0.097 RESID 47 (T): -4.379 0.182 0.045 0.352 2.018 -0.038 RESID 48 (L): -1.536 -0.077 -1.136 -0.298 0.376 0.107 RESID 49 (Y): -1.509 -0.227 -1.168 -0.569 -0.788 -0.593 RESID 50 (E): 0.178 -0.729 -0.331 -0.121 1.331 -0.523 RESID 51 (G): -0.893 ----- -0.188 0.391 ----- 0.135 RESID 52 (E): -1.523 -0.252 ----- 0.452 1.819 -0.157 RESID 53 (K): -5.310 -0.274 -0.475 -0.650 0.796 -0.273 RESID 54 (F): -2.086 0.620 0.691 -2.279 0.515 0.200 RESID 55 (Q): 0.155 -0.305 -0.409 1.481 1.531 0.989 RESID 56 (L): -0.603 -0.549 -0.904 0.261 1.363 0.501 RESID 57 (L): 1.511 -0.193 -0.061 0.370 0.140 0.047 RESID 58 (F): -2.304 -0.893 -0.732 0.178 -0.363 -0.153 RESID 59 (K): -3.874 0.328 -0.246 0.167 0.971 -0.181 RESID 60 (F): -4.483 0.538 0.285 -0.918 2.199 0.507 RESID 61 (S): -4.673 ----- -0.619 -0.541 2.295 0.141 RESID 62 (S): -4.264 ----- ----- 1.508 ----- -0.425 RESID 63 (R): ----- -0.107 -0.145 2.763 -0.935 ----- RESID 64 (Y): -3.807 ----- ----- 1.186 -0.759 -0.018 RESID 65 (P): ----- -0.330 -0.976 0.865 2.785 ----- RESID 66 (F): 5.341 -0.582 1.111 2.956 -1.081 0.462 RESID 67 (D): -0.219 -0.499 ----- -47.472 -8.090 -0.488 RESID 68 (S): 4.440 ----- ----- 0.186 -0.935 0.129 RESID 69 (P): ----- -0.078 ----- -0.325 -0.093 ----- RESID 70 (Q): -1.372 ----- ----- -0.290 1.215 -0.043 RESID 71 (V): ----- -0.491 ----- 0.389 -1.134 ----- RESID 72 (M): -0.463 -0.348 0.790 0.411 -0.454 -0.066 RESID 73 (F): 1.193 -0.044 -0.933 0.903 0.330 0.520 RESID 74 (T): -2.441 0.107 0.238 -0.868 0.157 -0.097 RESID 75 (G): -2.873 ----- 0.384 -0.024 ----- 0.273 RESID 76 (E): -1.115 -0.060 0.871 0.696 1.084 -0.137 RESID 77 (N): -0.024 0.324 2.642 -0.452 0.231 0.536 RESID 78 (I): -7.671 ----- ----- 2.458 5.050 -0.516 RESID 79 (P): ----- ----- 0.093 0.083 -0.796 ----- RESID 80 (V): 0.170 ----- ----- 0.277 -2.017 -0.227 RESID 82 (P): ----- ----- -0.539 -0.231 -0.193 ----- RESID 83 (H): 7.852 0.026 -0.242 -1.546 0.700 2.022 RESID 84 (V): 0.252 -0.197 0.668 0.246 0.217 0.411 RESID 85 (Y): 1.162 -0.153 1.770 2.129 0.744 -0.028 RESID 86 (S): -1.683 -0.286 -0.126 1.302 -1.021 1.196 RESID 87 (N): 0.671 ----- -0.198 -0.147 -0.410 -0.745 RESID 88 (G): 0.524 ----- 0.080 0.668 ----- 0.282 RESID 89 (H): -3.066 ----- ----- -1.345 1.304 -1.273 RESID 90 (I): ----- -0.324 -0.953 -1.893 -0.493 ----- RESID 91 (C): -5.293 ----- ----- 5.745 7.369 -1.495 RESID 92 (L): ----- -0.116 -2.447 6.355 -4.081 ----- RESID 93 (S): -8.287 -0.019 0.914 1.360 ----- 0.232 RESID 94 (I): 2.262 169.600 ----- 0.706 0.468 -0.261 RESID 95 (L): -4.690 0.177 0.528 -0.771 0.123 -0.393 RESID 96 (T): -2.278 -0.223 -0.638 -2.432 -0.185 -0.295 RESID 97 (E): 2.939 -0.019 -0.316 0.157 0.583 0.743 RESID 98 (D): -1.232 ----- ----- 0.343 0.455 -0.006 RESID 99 (W): ----- -0.091 1.311 0.646 -0.309 ----- RESID 100 (S): -0.508 ----- ----- 1.118 0.220 -1.322 RESID 101 (P): ----- 0.011 -1.273 -0.885 -0.134 ----- RESID 102 (A): 0.248 0.010 0.954 0.150 -0.335 -0.041 RESID 103 (L): 0.949 ----- ----- -0.394 -0.701 0.184 RESID 104 (S): ----- -0.820 0.093 0.094 0.173 ----- RESID 105 (V): -3.153 -0.068 2.625 2.170 0.024 0.340 RESID 106 (Q): 3.627 -0.179 -0.131 2.732 -0.127 1.195 RESID 107 (S): -0.919 ----- 1.580 1.399 -1.092 -0.126 RESID 108 (V): -0.235 -0.160 -0.071 0.050 -0.192 0.085 RESID 109 (C): 0.626 -0.324 0.095 1.514 0.889 0.132 RESID 110 (L): -3.359 0.006 2.026 0.597 -0.577 0.660 RESID 111 (S): 1.919 ----- 0.055 0.531 0.142 0.175 RESID 112 (I): 1.844 0.060 -0.337 -0.154 0.193 0.189 RESID 113 (I): 1.090 0.182 1.402 0.430 1.127 0.089 RESID 114 (S): -1.177 0.079 0.194 0.312 -0.142 -0.092 RESID 115 (M): -1.021 ----- 1.148 0.054 0.603 0.109 RESID 116 (L): 2.729 0.459 0.086 1.899 -0.918 0.009 RESID 117 (S): 2.933 0.016 0.257 1.596 -1.327 0.471 RESID 118 (S): -1.755 -0.104 0.846 0.900 -0.511 0.220 RESID 119 (C): -3.500 ----- ----- -0.811 0.034 -1.405 RESID 120 (K): ----- 0.287 1.050 9.562 3.216 ----- RESID 121 (E): 1.648 -0.300 -1.885 0.199 0.404 0.104 RESID 122 (K): 2.741 -0.307 -2.489 0.337 -0.469 0.214 RESID 123 (R): 3.900 -0.219 -2.578 -0.167 0.405 -1.043 RESID 124 (R): -7.753 ----- ----- -0.890 -1.246 -0.399 RESID 126 (P): ----- ----- ----- 0.618 -0.330 ----- RESID 127 (D): -3.115 0.333 -3.692 0.030 -0.024 0.143 RESID 128 (N): 7.814 ----- ----- 0.519 0.127 0.162 RESID 129 (S): ----- ----- 0.176 1.024 ----- ----- RESID 130 (F): -1.053 -0.102 0.524 0.258 0.734 0.056 RESID 131 (Y): 1.852 -0.342 1.529 0.704 0.989 0.570 RESID 132 (V): 1.029 ----- -0.668 0.885 -0.402 0.391 RESID 133 (R): 0.245 ----- ----- 0.348 -0.207 -0.605 RESID 134 (T): ----- ----- ----- 1.939 0.974 ----- RESID 135 (C): 3.556 ----- ----- 1.160 11.397 0.431 RESID 136 (N): ----- -0.565 1.929 -0.289 0.196 ----- RESID 137 (K): 1.340 -0.219 0.070 2.121 0.707 -0.061 RESID 138 (N): -4.966 ----- ----- -1.082 0.334 0.617 RESID 139 (P): ----- 0.076 1.455 0.856 -0.387 ----- RESID 140 (K): -5.036 28.554 -0.129 0.175 ----- -0.184 RESID 141 (K): -7.005 ----- 1.721 0.433 -3.672 -0.119 RESID 142 (T): -0.010 ----- ----- 0.460 -0.487 -0.306 RESID 143 (K): ----- ----- 2.314 ----- ----- ----- RESID 144 (W): 0.892 ----- 0.893 0.579 3.943 0.236 RESID 145 (W): -2.841 ----- ----- 1.014 3.703 1.720 RESID 146 (Y): ----- ----- 0.563 1.657 -0.192 ----- RESID 147 (H): 0.959 -0.171 0.771 -0.999 -0.171 -0.647 RESID 148 (D): -4.312 0.129 -2.383 -3.317 1.138 -0.445 RESID 149 (D): 2.228 -0.095 -0.957 -1.288 0.800 -0.485 RESID 150 (T): 3.067 -0.110 -1.042 1.226 0.560 0.262 DATA CS_STAT_INFO N RMS: 3.650 ppm Count: 112 Average Difference: 0.801 +/- 3.577 ppm DATA CS_STAT_INFO HA RMS: 17.742 ppm Count: 94 Average Difference: -2.037 +/- 17.719 ppm DATA CS_STAT_INFO C RMS: 1.192 ppm Count: 104 Average Difference: -0.039 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 4.397 ppm Count: 136 Average Difference: -0.056 +/- 4.413 ppm DATA CS_STAT_INFO CB RMS: 1.912 ppm Count: 125 Average Difference: -0.238 +/- 1.905 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 112 Average Difference: -0.012 +/- 0.558 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.104 0.190 RESID 6 (K): C 176.970 176.970 179.115 -2.145 RESID 6 (K): CA 58.370 58.370 59.445 -1.075 RESID 6 (K): CB 32.480 32.480 32.414 0.066 RESID 7 (R): N 119.704 119.704 120.367 -0.663 RESID 7 (R): HA 4.198 4.198 4.082 0.116 RESID 7 (R): C 178.270 178.270 178.535 -0.265 RESID 7 (R): CA 59.030 59.030 58.576 0.454 RESID 7 (R): CB 28.560 28.560 29.677 -1.117 RESID 7 (R): H 8.599 8.599 7.948 0.651 RESID 8 (L): N 119.704 119.704 119.137 0.567 RESID 8 (L): HA 4.090 4.090 3.792 0.298 RESID 8 (L): C 178.980 178.980 179.136 -0.156 RESID 8 (L): CA 58.290 58.290 57.426 0.864 RESID 8 (L): CB 42.060 42.060 41.148 0.912 RESID 8 (L): H 8.599 8.599 8.164 0.435 RESID 9 (Q): N 117.512 117.512 119.098 -1.586 RESID 9 (Q): HA 4.037 4.037 3.947 0.090 RESID 9 (Q): C 178.610 178.610 178.461 0.149 RESID 9 (Q): CA 59.310 59.310 59.420 -0.110 RESID 9 (Q): CB 28.480 28.480 28.451 0.029 RESID 9 (Q): H 8.066 8.066 8.093 -0.027 RESID 10 (K): N 119.556 119.556 120.259 -0.703 RESID 10 (K): HA 4.080 4.080 3.949 0.131 RESID 10 (K): C 180.040 180.040 179.189 0.851 RESID 10 (K): CA 59.680 59.680 59.863 -0.183 RESID 10 (K): CB 32.460 32.460 32.299 0.161 RESID 10 (K): H 7.678 7.678 8.117 -0.439 RESID 11 (E): N 120.347 120.347 119.597 0.750 RESID 11 (E): HA 4.176 4.176 3.961 0.215 RESID 11 (E): C 178.770 178.770 178.672 0.098 RESID 11 (E): CA 61.040 61.040 59.385 1.655 RESID 11 (E): CB 30.660 30.660 29.578 1.082 RESID 11 (E): H 8.533 8.533 8.227 0.306 RESID 12 (L): N 123.285 123.285 121.872 1.413 RESID 12 (L): C 178.570 178.570 178.362 0.208 RESID 12 (L): CA 58.120 58.120 58.170 -0.050 RESID 12 (L): CB 41.080 41.080 41.855 -0.775 RESID 12 (L): H 8.685 8.685 8.180 0.505 RESID 13 (L): N 118.881 118.881 117.941 0.940 RESID 13 (L): HA 3.997 3.997 4.030 -0.033 RESID 13 (L): C 179.260 179.260 179.174 0.086 RESID 13 (L): CA 57.900 57.900 57.714 0.186 RESID 13 (L): CB 41.890 41.890 41.380 0.510 RESID 13 (L): H 7.588 7.588 8.197 -0.609 RESID 14 (A): N 120.667 120.667 122.636 -1.969 RESID 14 (A): HA 4.190 4.190 4.014 0.176 RESID 14 (A): C 176.270 176.270 179.736 -3.466 RESID 14 (A): CA 55.190 55.190 55.245 -0.055 RESID 14 (A): CB 18.030 18.030 18.246 -0.216 RESID 14 (A): H 7.617 7.617 8.063 -0.446 RESID 15 (L): N 119.965 119.965 116.708 3.257 RESID 15 (L): CA 57.450 57.450 56.486 0.964 RESID 15 (L): CB 42.260 42.260 41.861 0.399 RESID 15 (L): H 7.726 7.726 7.818 -0.092 RESID 16 (Q): N 115.381 115.381 117.051 -1.670 RESID 16 (Q): HA 3.978 3.978 4.090 -0.112 RESID 16 (Q): C 177.950 177.950 177.675 0.275 RESID 16 (Q): CA 58.460 58.460 58.183 0.277 RESID 16 (Q): CB 29.790 29.790 29.102 0.688 RESID 16 (Q): H 8.028 8.028 8.116 -0.088 RESID 17 (N): N 114.975 114.975 116.853 -1.878 RESID 17 (N): HA 4.630 4.630 4.610 0.020 RESID 17 (N): C 175.303 175.303 175.449 -0.146 RESID 17 (N): CA 54.880 54.880 55.174 -0.294 RESID 17 (N): CB 39.850 39.850 39.279 0.571 RESID 17 (N): H 8.136 8.136 8.119 0.017 RESID 18 (D): N 119.698 119.698 118.118 1.580 RESID 18 (D): CA 52.460 52.460 51.386 1.074 RESID 18 (D): CB 41.510 41.510 42.273 -0.763 RESID 18 (D): H 8.218 8.218 8.090 0.128 RESID 21 (P): HA 4.315 4.315 4.350 -0.035 RESID 21 (P): C 177.867 177.867 177.784 0.083 RESID 21 (P): CA 63.820 63.820 64.123 -0.302 RESID 21 (P): CB 31.570 31.570 31.628 -0.058 RESID 22 (G): N 111.293 111.293 112.265 -0.972 RESID 22 (G): C 174.342 174.342 173.476 0.866 RESID 22 (G): CA 45.990 45.990 44.944 1.046 RESID 22 (G): H 8.506 8.506 8.718 -0.212 RESID 23 (M): N 118.966 118.966 120.812 -1.846 RESID 23 (M): HA 5.699 5.699 5.505 0.194 RESID 23 (M): C 175.386 175.386 174.350 1.036 RESID 23 (M): CA 55.270 55.270 54.791 0.479 RESID 23 (M): CB 35.890 35.890 35.902 -0.012 RESID 23 (M): H 8.017 8.017 7.810 0.207 RESID 24 (T): N 112.647 112.647 122.647 -10.000 RESID 24 (T): HA 4.596 4.596 4.714 -0.118 RESID 24 (T): C 173.407 173.407 173.381 0.026 RESID 24 (T): CA 60.850 60.850 61.495 -0.645 RESID 24 (T): CB 72.360 72.360 71.734 0.626 RESID 24 (T): H 8.565 8.565 8.930 -0.365 RESID 25 (L): N 126.920 126.920 126.701 0.219 RESID 25 (L): HA 4.296 4.296 4.455 -0.159 RESID 25 (L): C 175.624 175.624 176.205 -0.581 RESID 25 (L): CA 56.170 56.170 54.772 1.398 RESID 25 (L): CB 42.710 42.710 42.685 0.025 RESID 25 (L): H 9.189 9.189 8.580 0.609 RESID 26 (N): N 127.108 127.108 122.296 4.812 RESID 26 (N): C 173.783 173.783 174.545 -0.762 RESID 26 (N): CA 54.100 54.100 51.948 2.152 RESID 26 (N): CB 40.370 40.370 40.124 0.246 RESID 26 (N): H 9.000 9.000 8.681 0.319 RESID 27 (E): N 108.990 108.990 121.235 -12.245 RESID 27 (E): CA 56.610 56.610 56.144 0.466 RESID 27 (E): H 7.631 7.631 8.550 -0.919 RESID 30 (V): C 177.011 177.011 177.370 -0.359 RESID 30 (V): CA 55.230 55.230 64.245 -9.015 RESID 30 (V): CB 30.860 30.860 31.595 -0.735 RESID 31 (Q): N 125.960 125.960 119.556 6.404 RESID 31 (Q): CA 58.430 58.430 58.298 0.132 RESID 31 (Q): CB 29.130 29.130 28.735 0.395 RESID 31 (Q): H 7.880 7.880 8.031 -0.151 RESID 34 (I): HA 4.660 4.660 4.679 -0.019 RESID 34 (I): C 178.642 178.642 175.656 2.986 RESID 34 (I): CA 54.970 54.970 59.261 -4.291 RESID 34 (I): CB 42.000 42.000 40.134 1.866 RESID 35 (T): N 110.980 110.980 110.526 0.454 RESID 35 (T): CA 61.070 61.070 61.800 -0.730 RESID 35 (T): CB 69.090 69.090 69.267 -0.177 RESID 35 (T): H 7.825 7.825 8.133 -0.308 RESID 36 (Q): HA 5.624 5.624 5.286 0.338 RESID 36 (Q): C 174.178 174.178 174.144 0.034 RESID 36 (Q): CA 55.090 55.090 53.878 1.212 RESID 36 (Q): CB 32.290 32.290 31.588 0.702 RESID 37 (W): N 123.942 123.942 125.672 -1.730 RESID 37 (W): HA 5.576 5.576 4.917 0.659 RESID 37 (W): C 174.959 174.959 175.534 -0.575 RESID 37 (W): CA 53.630 53.630 56.572 -2.942 RESID 37 (W): CB 32.950 32.950 32.679 0.271 RESID 37 (W): H 9.242 9.242 9.201 0.041 RESID 38 (I): N 121.559 121.559 121.545 0.014 RESID 38 (I): HA 5.279 5.279 5.107 0.172 RESID 38 (I): CA 59.430 59.430 60.550 -1.120 RESID 38 (I): CB 39.240 39.240 39.572 -0.332 RESID 38 (I): H 8.778 8.778 8.890 -0.112 RESID 39 (V): N 128.719 128.719 127.790 0.929 RESID 39 (V): HA 4.581 4.581 4.756 -0.175 RESID 39 (V): C 175.175 175.175 174.941 0.234 RESID 39 (V): CA 61.250 61.250 60.593 0.657 RESID 39 (V): CB 35.850 35.850 34.616 1.234 RESID 39 (V): H 9.533 9.533 9.190 0.343 RESID 40 (D): N 128.451 128.451 128.079 0.372 RESID 40 (D): HA 5.218 5.218 5.171 0.047 RESID 40 (D): C 175.157 175.157 174.890 0.267 RESID 40 (D): CA 55.310 55.310 54.330 0.980 RESID 40 (D): CB 42.500 42.500 42.398 0.102 RESID 40 (D): H 9.165 9.165 9.067 0.098 RESID 41 (M): N 120.544 120.544 123.729 -3.185 RESID 41 (M): HA 5.467 5.467 5.599 -0.132 RESID 41 (M): C 173.590 173.590 173.859 -0.269 RESID 41 (M): CA 54.610 54.610 54.352 0.258 RESID 41 (M): CB 37.490 37.490 37.807 -0.317 RESID 41 (M): H 8.756 8.756 9.232 -0.476 RESID 42 (E): N 125.740 125.740 127.364 -1.624 RESID 42 (E): HA 5.010 5.010 5.341 -0.331 RESID 42 (E): C 177.323 177.323 177.036 0.287 RESID 42 (E): CA 54.480 54.480 54.280 0.200 RESID 42 (E): CB 32.260 32.260 33.154 -0.894 RESID 42 (E): H 8.706 8.706 8.637 0.069 RESID 43 (G): N 111.314 111.314 113.528 -2.214 RESID 43 (G): C 174.121 174.121 174.078 0.043 RESID 43 (G): CA 45.390 45.390 45.687 -0.297 RESID 43 (G): H 8.917 8.917 8.863 0.054 RESID 44 (A): N 128.665 128.665 128.638 0.027 RESID 44 (A): CA 51.060 51.060 50.412 0.648 RESID 44 (A): CB 18.470 18.470 18.698 -0.228 RESID 44 (A): H 8.918 8.918 8.378 0.540 RESID 45 (P): HA 4.300 4.300 4.324 -0.024 RESID 45 (P): C 177.598 177.598 177.589 0.009 RESID 45 (P): CA 63.410 63.410 63.085 0.325 RESID 45 (P): CB 31.790 31.790 31.930 -0.140 RESID 46 (G): N 111.319 111.319 109.498 1.821 RESID 46 (G): C 174.290 174.290 174.007 0.283 RESID 46 (G): CA 45.910 45.910 45.192 0.718 RESID 46 (G): H 9.449 9.449 9.174 0.275 RESID 47 (T): N 107.981 107.981 112.524 -4.543 RESID 47 (T): HA 4.801 4.801 4.614 0.187 RESID 47 (T): C 176.158 176.158 175.078 1.080 RESID 47 (T): CA 60.380 60.380 60.843 -0.463 RESID 47 (T): CB 73.420 73.420 69.947 3.473 RESID 47 (T): H 7.426 7.426 7.338 0.088 RESID 48 (L): N 119.132 119.132 123.188 -4.056 RESID 48 (L): HA 4.057 4.057 4.069 -0.012 RESID 48 (L): C 175.907 175.907 177.286 -1.379 RESID 48 (L): CA 56.490 56.490 57.506 -1.016 RESID 48 (L): CB 41.620 41.620 41.942 -0.322 RESID 48 (L): H 8.966 8.966 8.846 0.120 RESID 49 (Y): N 113.649 113.649 113.798 -0.149 RESID 49 (Y): HA 4.825 4.825 4.894 -0.069 RESID 49 (Y): C 174.634 174.634 175.256 -0.622 RESID 49 (Y): CA 56.110 56.110 55.852 0.258 RESID 49 (Y): CB 38.390 38.390 37.852 0.538 RESID 49 (Y): H 7.205 7.205 7.868 -0.663 RESID 50 (E): N 122.006 122.006 121.865 0.141 RESID 50 (E): HA 3.477 3.477 4.171 -0.694 RESID 50 (E): C 177.182 177.182 177.859 -0.677 RESID 50 (E): CA 58.100 58.100 58.094 0.006 RESID 50 (E): CB 30.040 30.040 29.249 0.791 RESID 50 (E): H 6.934 6.934 7.538 -0.604 RESID 51 (G): N 115.165 115.165 115.964 -0.799 RESID 51 (G): C 173.997 173.997 174.307 -0.310 RESID 51 (G): CA 45.500 45.500 44.992 0.508 RESID 51 (G): H 8.752 8.752 8.882 -0.130 RESID 52 (E): N 120.251 120.251 121.325 -1.074 RESID 52 (E): HA 3.970 3.970 4.245 -0.275 RESID 52 (E): CA 56.440 56.440 55.915 0.525 RESID 52 (E): CB 32.700 32.700 30.749 1.951 RESID 52 (E): H 7.900 7.900 8.112 -0.212 RESID 53 (K): N 120.435 120.435 123.892 -3.457 RESID 53 (K): HA 4.686 4.686 5.006 -0.320 RESID 53 (K): C 175.285 175.285 175.198 0.087 RESID 53 (K): CA 55.380 55.380 55.541 -0.161 RESID 53 (K): CB 34.060 34.060 34.221 -0.161 RESID 53 (K): H 8.046 8.046 8.267 -0.221 RESID 54 (F): N 122.724 122.724 123.380 -0.656 RESID 54 (F): HA 5.520 5.520 4.919 0.601 RESID 54 (F): C 175.151 175.151 174.272 0.879 RESID 54 (F): CA 54.690 54.690 56.639 -1.949 RESID 54 (F): CB 43.600 43.600 42.993 0.607 RESID 54 (F): H 9.082 9.082 9.020 0.062 RESID 55 (Q): N 121.971 121.971 119.075 2.896 RESID 55 (Q): HA 5.351 5.351 5.457 -0.106 RESID 55 (Q): C 173.802 173.802 174.965 -1.163 RESID 55 (Q): CA 56.200 56.200 54.521 1.679 RESID 55 (Q): CB 34.320 34.320 32.870 1.450 RESID 55 (Q): H 10.001 10.001 8.712 1.289 RESID 56 (L): N 124.898 124.898 122.369 2.529 RESID 56 (L): HA 4.692 4.692 5.274 -0.582 RESID 56 (L): C 174.265 174.265 175.719 -1.454 RESID 56 (L): CA 53.420 53.420 53.264 0.156 RESID 56 (L): CB 46.690 46.690 45.017 1.673 RESID 56 (L): H 9.573 9.573 9.132 0.441 RESID 57 (L): N 124.234 124.234 121.166 3.068 RESID 57 (L): HA 5.170 5.170 5.300 -0.130 RESID 57 (L): C 174.551 174.551 175.692 -1.141 RESID 57 (L): CA 53.670 53.670 53.542 0.128 RESID 57 (L): CB 45.520 45.520 44.067 1.453 RESID 57 (L): H 8.890 8.890 8.797 0.093 RESID 58 (F): N 124.003 124.003 121.737 2.266 RESID 58 (F): HA 4.750 4.750 4.810 -0.060 RESID 58 (F): C 174.407 174.407 174.281 0.126 RESID 58 (F): CA 56.000 56.000 56.039 -0.039 RESID 58 (F): CB 42.940 42.940 39.916 3.023 RESID 58 (F): H 9.134 9.134 9.394 -0.260 RESID 59 (K): N 120.089 120.089 124.064 -3.975 RESID 59 (K): HA 4.883 4.883 4.906 -0.023 RESID 59 (K): C 175.192 175.192 174.782 0.410 RESID 59 (K): CA 54.820 54.820 55.226 -0.406 RESID 59 (K): CB 35.530 35.530 34.330 1.200 RESID 59 (K): H 8.732 8.732 8.417 0.315 RESID 60 (F): N 123.988 123.988 125.457 -1.469 RESID 60 (F): HA 4.304 4.304 4.685 -0.381 RESID 60 (F): C 174.636 174.636 174.933 -0.297 RESID 60 (F): CA 57.250 57.250 56.614 0.636 RESID 60 (F): CB 41.160 41.160 41.688 -0.527 RESID 60 (F): H 8.649 8.649 8.953 -0.304 RESID 61 (S): N 117.599 117.599 116.312 1.287 RESID 61 (S): C 174.771 174.771 176.095 -1.324 RESID 61 (S): CA 57.130 57.130 56.510 0.620 RESID 61 (S): CB 66.030 66.030 64.616 1.414 RESID 61 (S): H 8.066 8.066 8.736 -0.670 RESID 62 (S): N 119.994 119.994 122.526 -2.532 RESID 62 (S): CA 61.650 61.650 60.987 0.663 RESID 62 (S): H 8.265 8.265 9.006 -0.741 RESID 63 (R): HA 4.450 4.450 4.475 -0.025 RESID 63 (R): C 175.086 175.086 176.244 -1.158 RESID 63 (R): CA 57.670 57.670 55.195 2.475 RESID 63 (R): CB 30.050 30.050 30.704 -0.654 RESID 64 (Y): N 120.957 120.957 124.595 -3.638 RESID 64 (Y): CA 59.680 59.680 58.442 1.238 RESID 64 (Y): CB 38.720 38.720 39.707 -0.987 RESID 64 (Y): H 7.471 7.471 8.063 -0.592 RESID 65 (P): HA 3.670 3.670 3.774 -0.104 RESID 65 (P): C 174.345 174.345 175.922 -1.577 RESID 65 (P): CA 63.460 63.460 62.944 0.516 RESID 65 (P): CB 33.370 33.370 30.500 2.870 RESID 66 (F): N 126.070 126.070 121.629 4.441 RESID 66 (F): HA 4.243 4.243 4.344 -0.101 RESID 66 (F): C 175.867 175.867 174.486 1.381 RESID 66 (F): CA 61.080 61.080 61.179 -0.099 RESID 66 (F): CB 38.010 38.010 39.631 -1.621 RESID 66 (F): H 8.630 8.630 8.322 0.308 RESID 67 (D): N 118.021 118.021 118.542 -0.521 RESID 67 (D): HA 3.959 3.959 4.665 -0.706 RESID 67 (D): CA 5.630 5.630 54.571 -48.941 RESID 67 (D): CB 34.840 34.840 41.998 -7.158 RESID 67 (D): H 7.126 7.126 7.965 -0.839 RESID 68 (S): N 120.730 120.730 116.252 4.478 RESID 68 (S): CA 55.750 55.750 55.633 0.117 RESID 68 (S): CB 61.900 61.900 63.125 -1.225 RESID 68 (S): H 8.091 8.091 8.167 -0.076 RESID 69 (P): HA 4.356 4.356 4.323 0.033 RESID 69 (P): CA 62.080 62.080 62.160 -0.080 RESID 69 (P): CB 32.710 32.710 32.633 0.077 RESID 70 (Q): N 119.493 119.493 121.608 -2.115 RESID 70 (Q): CA 55.070 55.070 54.882 0.188 RESID 70 (Q): CB 30.490 30.490 29.018 1.472 RESID 70 (Q): H 8.049 8.049 8.283 -0.234 RESID 71 (V): HA 4.400 4.400 4.815 -0.415 RESID 71 (V): CA 59.810 59.810 60.008 -0.198 RESID 71 (V): CB 32.840 32.840 33.682 -0.842 RESID 72 (M): N 120.767 120.767 120.230 0.537 RESID 72 (M): HA 4.731 4.731 4.924 -0.193 RESID 72 (M): C 174.779 174.779 174.060 0.719 RESID 72 (M): CA 54.390 54.390 54.035 0.355 RESID 72 (M): CB 36.140 36.140 36.818 -0.678 RESID 72 (M): H 8.245 8.245 8.037 0.208 RESID 73 (F): N 120.458 120.458 119.103 1.355 RESID 73 (F): HA 5.214 5.214 5.555 -0.341 RESID 73 (F): C 175.404 175.404 176.412 -1.008 RESID 73 (F): CA 59.580 59.580 58.160 1.420 RESID 73 (F): CB 40.620 40.620 40.400 0.220 RESID 73 (F): H 9.193 9.193 8.699 0.494 RESID 74 (T): N 113.842 113.842 115.973 -2.131 RESID 74 (T): HA 4.777 4.777 4.658 0.119 RESID 74 (T): C 173.551 173.551 173.382 0.169 RESID 74 (T): CA 59.580 59.580 60.622 -1.042 RESID 74 (T): CB 71.300 71.300 70.911 0.389 RESID 74 (T): H 8.894 8.894 9.042 -0.148 RESID 75 (G): N 109.259 109.259 112.824 -3.565 RESID 75 (G): C 173.980 173.980 173.855 0.125 RESID 75 (G): CA 44.710 44.710 44.900 -0.190 RESID 75 (G): H 8.058 8.058 8.456 -0.398 RESID 76 (E): N 116.661 116.661 119.163 -2.502 RESID 76 (E): HA 4.141 4.141 4.128 0.013 RESID 76 (E): C 176.624 176.624 176.025 0.599 RESID 76 (E): CA 58.040 58.040 57.127 0.913 RESID 76 (E): CB 30.910 30.910 29.761 1.149 RESID 76 (E): H 8.356 8.356 8.587 -0.231 RESID 77 (N): N 118.469 118.469 119.175 -0.706 RESID 77 (N): HA 5.110 5.110 4.862 0.248 RESID 77 (N): C 176.525 176.525 173.458 3.067 RESID 77 (N): CA 52.240 52.240 52.346 -0.105 RESID 77 (N): CB 39.710 39.710 38.794 0.916 RESID 77 (N): H 8.614 8.614 8.152 0.462 RESID 78 (I): N 117.605 117.605 125.207 -7.602 RESID 78 (I): CA 59.390 59.390 56.280 3.110 RESID 78 (I): CB 41.640 41.640 37.686 3.954 RESID 78 (I): H 7.736 7.736 8.197 -0.461 RESID 79 (P): C 176.134 176.134 176.136 -0.002 RESID 79 (P): CA 62.830 62.830 62.038 0.792 RESID 79 (P): CB 31.160 31.160 32.283 -1.123 RESID 80 (V): N 123.378 123.378 122.035 1.343 RESID 80 (V): CA 62.830 62.830 62.763 0.067 RESID 80 (V): CB 29.920 29.920 31.912 -1.992 RESID 80 (V): H 8.297 8.297 8.403 -0.106 RESID 82 (P): C 176.169 176.169 176.968 -0.799 RESID 82 (P): CA 64.710 64.710 65.187 -0.477 RESID 82 (P): CB 31.670 31.670 31.783 -0.113 RESID 83 (H): N 121.199 121.199 113.964 7.235 RESID 83 (H): HA 4.841 4.841 4.796 0.045 RESID 83 (H): C 173.457 173.457 173.685 -0.228 RESID 83 (H): CA 54.680 54.680 56.142 -1.462 RESID 83 (H): CB 31.230 31.230 30.455 0.775 RESID 83 (H): H 10.996 10.996 9.101 1.895 RESID 84 (V): N 121.050 121.050 120.431 0.619 RESID 84 (V): HA 4.777 4.777 4.989 -0.212 RESID 84 (V): C 175.155 175.155 174.607 0.548 RESID 84 (V): CA 61.100 61.100 60.722 0.377 RESID 84 (V): CB 34.110 34.110 34.315 -0.205 RESID 84 (V): H 8.058 8.058 7.644 0.414 RESID 85 (Y): N 126.195 126.195 124.496 1.699 RESID 85 (Y): HA 4.685 4.685 4.741 -0.056 RESID 85 (Y): C 179.268 179.268 177.428 1.840 RESID 85 (Y): CA 59.390 59.390 57.310 2.079 RESID 85 (Y): CB 41.270 41.270 40.320 0.950 RESID 85 (Y): H 9.136 9.136 9.061 0.075 RESID 86 (S): N 115.546 115.546 116.562 -1.016 RESID 86 (S): HA 3.935 3.935 4.245 -0.310 RESID 86 (S): C 174.309 174.309 174.512 -0.203 RESID 86 (S): CA 61.890 61.890 60.679 1.211 RESID 86 (S): CB 62.230 62.230 62.776 -0.546 RESID 86 (S): H 10.052 10.052 8.813 1.239 RESID 87 (N): N 116.470 116.470 116.929 -0.459 RESID 87 (N): C 175.624 175.624 175.453 0.171 RESID 87 (N): CA 52.340 52.340 52.521 -0.181 RESID 87 (N): CB 37.490 37.490 38.060 -0.570 RESID 87 (N): H 7.331 7.331 8.339 -1.008 RESID 88 (G): N 108.412 108.412 107.840 0.572 RESID 88 (G): C 174.247 174.247 174.005 0.242 RESID 88 (G): CA 45.910 45.910 45.223 0.687 RESID 88 (G): H 8.737 8.737 8.387 0.350 RESID 89 (H): N 119.508 119.508 122.462 -2.954 RESID 89 (H): CA 56.300 56.300 57.610 -1.310 RESID 89 (H): CB 31.860 31.860 30.549 1.311 RESID 89 (H): H 7.494 7.494 8.722 -1.228 RESID 90 (I): HA 4.414 4.414 4.608 -0.194 RESID 90 (I): C 174.510 174.510 176.033 -1.523 RESID 90 (I): CA 58.320 58.320 60.216 -1.896 RESID 90 (I): CB 39.280 39.280 39.426 -0.146 RESID 91 (C): N 123.587 123.587 129.266 -5.679 RESID 91 (C): CA 63.580 63.580 58.450 5.130 RESID 91 (C): CB 33.390 33.390 25.389 8.001 RESID 91 (C): H 7.304 7.304 8.979 -1.675 RESID 92 (L): HA 4.670 4.670 4.707 -0.037 RESID 92 (L): C 175.822 175.822 176.594 -0.772 RESID 92 (L): CA 59.460 59.460 53.758 5.702 RESID 92 (L): CB 41.420 41.420 44.786 -3.366 RESID 93 (S): N 111.707 111.707 122.946 -11.239 RESID 93 (S): HA 4.331 4.331 4.161 0.170 RESID 93 (S): C 177.433 177.433 175.526 1.907 RESID 93 (S): CA 62.150 62.150 61.770 0.380 RESID 93 (S): H 9.037 9.037 8.906 0.131 RESID 94 (I): N 118.993 118.993 113.573 5.420 RESID 94 (I): HA 173.538 173.538 4.329 169.209 RESID 94 (I): CA 64.310 64.310 62.023 2.287 RESID 94 (I): CB 37.900 37.900 36.492 1.408 RESID 94 (I): H 7.859 7.859 7.925 -0.066 RESID 95 (L): N 113.763 113.763 120.025 -6.262 RESID 95 (L): HA 4.652 4.652 4.626 0.026 RESID 95 (L): C 178.458 178.458 177.137 1.321 RESID 95 (L): CA 55.330 55.330 54.244 1.086 RESID 95 (L): CB 42.080 42.080 42.491 -0.411 RESID 95 (L): H 7.351 7.351 7.887 -0.536 RESID 96 (T): N 109.929 109.929 112.616 -2.687 RESID 96 (T): HA 4.338 4.338 4.659 -0.321 RESID 96 (T): C 175.947 175.947 175.818 0.129 RESID 96 (T): CA 60.960 60.960 60.950 0.010 RESID 96 (T): CB 69.280 69.280 69.718 -0.438 RESID 96 (T): H 7.794 7.794 7.856 -0.062 RESID 97 (E): N 123.314 123.314 118.710 4.604 RESID 97 (E): HA 4.317 4.317 4.132 0.185 RESID 97 (E): C 176.907 176.907 177.008 -0.101 RESID 97 (E): CA 58.680 58.680 58.769 -0.089 RESID 97 (E): CB 30.790 30.790 29.349 1.441 RESID 97 (E): H 8.913 8.913 8.659 0.254 RESID 98 (D): N 116.420 116.420 117.370 -0.950 RESID 98 (D): CA 54.190 54.190 54.885 -0.695 RESID 98 (D): CB 41.500 41.500 41.159 0.341 RESID 98 (D): H 8.124 8.124 7.831 0.293 RESID 99 (W): HA 4.420 4.420 4.451 -0.031 RESID 99 (W): C 176.495 176.495 174.364 2.131 RESID 99 (W): CA 59.430 59.430 59.320 0.110 RESID 99 (W): CB 29.580 29.580 30.517 -0.937 RESID 100 (S): N 120.993 120.993 118.549 2.444 RESID 100 (S): CA 55.370 55.370 55.129 0.241 RESID 100 (S): CB 64.860 64.860 64.070 0.789 RESID 100 (S): H 5.703 5.703 7.021 -1.318 RESID 101 (P): HA 4.193 4.193 4.113 0.080 RESID 101 (P): C 175.227 175.227 176.379 -1.152 RESID 101 (P): CA 63.700 63.700 64.590 -0.890 RESID 101 (P): CB 31.420 31.420 31.554 -0.134 RESID 102 (A): N 118.668 118.668 117.917 0.751 RESID 102 (A): HA 4.094 4.094 4.165 -0.071 RESID 102 (A): C 178.797 178.797 177.975 0.822 RESID 102 (A): CA 52.830 52.830 52.452 0.378 RESID 102 (A): CB 19.010 19.010 18.941 0.069 RESID 102 (A): H 7.290 7.290 7.543 -0.253 RESID 103 (L): N 119.365 119.365 118.267 1.098 RESID 103 (L): CA 54.210 54.210 53.456 0.753 RESID 103 (L): CB 41.710 41.710 43.189 -1.479 RESID 103 (L): H 7.263 7.263 7.081 0.182 RESID 104 (S): HA 4.381 4.381 5.295 -0.914 RESID 104 (S): C 175.278 175.278 175.662 -0.384 RESID 104 (S): CA 56.500 56.500 56.285 0.215 RESID 104 (S): CB 66.770 66.770 66.511 0.259 RESID 105 (V): N 123.025 123.025 121.539 1.486 RESID 105 (V): HA 3.612 3.612 3.591 0.021 RESID 105 (V): C 179.053 179.053 177.573 1.480 RESID 105 (V): CA 68.070 68.070 66.815 1.255 RESID 105 (V): CB 31.620 31.620 31.428 0.192 RESID 105 (V): H 9.841 9.841 9.048 0.793 RESID 106 (Q): N 121.218 121.218 120.129 1.089 RESID 106 (Q): HA 3.855 3.855 4.041 -0.186 RESID 106 (Q): C 177.698 177.698 178.427 -0.729 RESID 106 (Q): CA 61.130 61.130 59.506 1.624 RESID 106 (Q): CB 28.230 28.230 28.662 -0.432 RESID 106 (Q): H 9.109 9.109 8.633 0.476 RESID 107 (S): N 115.531 115.531 115.590 -0.059 RESID 107 (S): C 177.828 177.828 176.722 1.106 RESID 107 (S): CA 62.500 62.500 61.699 0.801 RESID 107 (S): CB 62.670 62.670 62.679 -0.009 RESID 107 (S): H 8.209 8.209 7.885 0.324 RESID 108 (V): N 123.756 123.756 123.057 0.699 RESID 108 (V): HA 3.661 3.661 3.776 -0.115 RESID 108 (V): C 178.087 178.087 178.006 0.081 RESID 108 (V): CA 66.970 66.970 66.861 0.109 RESID 108 (V): CB 31.710 31.710 31.822 -0.112 RESID 108 (V): H 8.256 8.256 8.127 0.129 RESID 109 (C): N 118.175 118.175 118.704 -0.529 RESID 109 (C): HA 3.935 3.935 4.164 -0.229 RESID 109 (C): C 176.918 176.918 177.059 -0.141 RESID 109 (C): CA 65.890 65.890 64.675 1.215 RESID 109 (C): CB 27.800 27.800 27.058 0.742 RESID 109 (C): H 8.781 8.781 8.520 0.261 RESID 110 (L): N 118.491 118.491 120.589 -2.098 RESID 110 (L): HA 4.110 4.110 3.951 0.159 RESID 110 (L): C 180.150 180.150 178.963 1.187 RESID 110 (L): CA 58.480 58.480 58.153 0.327 RESID 110 (L): CB 41.010 41.010 41.394 -0.384 RESID 110 (L): H 8.543 8.543 8.734 -0.191 RESID 111 (S): N 117.917 117.917 116.356 1.561 RESID 111 (S): C 177.009 177.009 176.654 0.355 RESID 111 (S): CA 63.050 63.050 62.606 0.444 RESID 111 (S): CB 62.980 62.980 62.786 0.194 RESID 111 (S): H 8.181 8.181 7.954 0.227 RESID 112 (I): N 124.764 124.764 123.224 1.540 RESID 112 (I): HA 3.673 3.673 3.589 0.084 RESID 112 (I): C 177.441 177.441 177.762 -0.321 RESID 112 (I): CA 65.430 65.430 65.599 -0.169 RESID 112 (I): CB 37.950 37.950 37.726 0.224 RESID 112 (I): H 8.249 8.249 8.104 0.145 RESID 113 (I): N 121.123 121.123 120.951 0.172 RESID 113 (I): HA 3.596 3.596 3.497 0.099 RESID 113 (I): C 179.525 179.525 178.159 1.366 RESID 113 (I): CA 66.260 66.260 65.981 0.279 RESID 113 (I): CB 38.780 38.780 37.585 1.195 RESID 113 (I): H 8.415 8.415 8.454 -0.039 RESID 114 (S): N 115.247 115.247 115.511 -0.264 RESID 114 (S): HA 4.300 4.300 4.163 0.137 RESID 114 (S): C 176.915 176.915 176.511 0.404 RESID 114 (S): CA 61.510 61.510 61.994 -0.484 RESID 114 (S): CB 62.990 62.990 63.041 -0.051 RESID 114 (S): H 8.241 8.241 8.212 0.029 RESID 115 (M): N 122.921 122.921 123.202 -0.281 RESID 115 (M): C 179.552 179.552 178.530 1.022 RESID 115 (M): CA 59.030 59.030 59.047 -0.017 RESID 115 (M): CB 33.040 33.040 32.441 0.599 RESID 115 (M): H 8.216 8.216 8.155 0.061 RESID 116 (L): N 120.553 120.553 119.355 1.198 RESID 116 (L): HA 4.077 4.077 3.837 0.240 RESID 116 (L): C 179.264 179.264 180.016 -0.752 RESID 116 (L): CA 58.770 58.770 57.567 1.203 RESID 116 (L): CB 40.630 40.630 41.415 -0.785 RESID 116 (L): H 7.981 7.981 8.418 -0.437 RESID 117 (S): N 114.100 114.100 114.434 -0.334 RESID 117 (S): HA 4.342 4.342 4.396 -0.054 RESID 117 (S): C 175.042 175.042 176.530 -1.488 RESID 117 (S): CA 61.700 61.700 61.139 0.561 RESID 117 (S): CB 63.120 63.120 63.239 -0.119 RESID 117 (S): H 8.467 8.467 8.433 0.034 RESID 118 (S): N 113.628 113.628 116.936 -3.308 RESID 118 (S): HA 4.485 4.485 4.361 0.124 RESID 118 (S): C 174.142 174.142 175.268 -1.126 RESID 118 (S): CA 59.000 59.000 58.800 0.200 RESID 118 (S): CB 64.040 64.040 62.937 1.103 RESID 118 (S): H 8.037 8.037 7.887 0.150 RESID 119 (C): N 122.293 122.293 123.743 -1.450 RESID 119 (C): CA 59.190 59.190 60.516 -1.326 RESID 119 (C): CB 28.270 28.270 28.248 0.022 RESID 119 (C): H 7.250 7.250 7.744 -0.494 RESID 120 (K): HA 4.540 4.540 4.129 0.411 RESID 120 (K): C 176.345 176.345 175.901 0.444 RESID 120 (K): CA 65.050 65.050 58.154 6.896 RESID 120 (K): CB 33.550 33.550 32.952 0.598 RESID 121 (E): N 120.936 120.936 114.279 6.657 RESID 121 (E): HA 4.229 4.229 4.339 -0.110 RESID 121 (E): C 174.053 174.053 174.905 -0.852 RESID 121 (E): CA 56.190 56.190 55.704 0.486 RESID 121 (E): CB 32.690 32.690 31.071 1.619 RESID 121 (E): H 7.700 7.700 7.736 -0.036 RESID 122 (K): N 127.472 127.472 120.006 7.466 RESID 122 (K): HA 3.862 3.862 4.151 -0.289 RESID 122 (K): C 174.440 174.440 176.621 -2.181 RESID 122 (K): CA 58.280 58.280 57.058 1.222 RESID 122 (K): CB 32.410 32.410 32.548 -0.138 RESID 122 (K): H 8.890 8.890 8.505 0.385 RESID 123 (R): N 123.268 123.268 120.295 2.973 RESID 123 (R): HA 4.270 4.270 4.263 0.007 RESID 123 (R): C 172.653 172.653 175.726 -3.073 RESID 123 (R): CA 54.580 54.580 55.951 -1.371 RESID 123 (R): CB 32.230 32.230 30.815 1.415 RESID 123 (R): H 6.841 6.841 7.791 -0.950 RESID 124 (R): N 116.787 116.787 122.302 -5.515 RESID 124 (R): CA 54.710 54.710 53.277 1.433 RESID 124 (R): CB 29.080 29.080 30.130 -1.050 RESID 124 (R): H 8.044 8.044 8.275 -0.231 RESID 126 (P): CA 64.800 64.800 65.475 -0.675 RESID 126 (P): CB 31.780 31.780 31.701 0.079 RESID 127 (D): N 115.165 115.165 115.147 0.018 RESID 127 (D): HA 5.124 5.124 4.430 0.694 RESID 127 (D): C 172.871 172.871 178.183 -5.312 RESID 127 (D): CA 52.670 52.670 56.789 -4.119 RESID 127 (D): CB 39.140 39.140 39.775 -0.635 RESID 127 (D): H 8.711 8.711 8.641 0.070 RESID 128 (N): N 127.858 127.858 117.489 10.369 RESID 128 (N): CA 56.480 56.480 55.613 0.867 RESID 128 (N): CB 38.560 38.560 38.732 -0.172 RESID 128 (N): H 8.502 8.502 7.921 0.581 RESID 129 (S): C 176.346 176.346 176.113 0.233 RESID 129 (S): CA 62.330 62.330 61.336 0.994 RESID 130 (F): N 121.897 121.897 121.912 -0.015 RESID 130 (F): HA 4.120 4.120 4.519 -0.399 RESID 130 (F): C 177.740 177.740 177.518 0.222 RESID 130 (F): CA 60.960 60.960 61.293 -0.333 RESID 130 (F): CB 39.760 39.760 39.111 0.648 RESID 130 (F): H 8.022 8.022 7.763 0.259 RESID 131 (Y): N 122.173 122.173 120.059 2.114 RESID 131 (Y): HA 3.746 3.746 4.336 -0.590 RESID 131 (Y): C 178.140 178.140 178.300 -0.160 RESID 131 (Y): CA 62.290 62.290 59.240 3.050 RESID 131 (Y): CB 39.540 39.540 37.015 2.525 RESID 131 (Y): H 8.871 8.871 7.918 0.953 RESID 132 (V): N 116.993 116.993 119.478 -2.485 RESID 132 (V): C 178.082 178.082 177.897 0.185 RESID 132 (V): CA 66.330 66.330 66.938 -0.608 RESID 132 (V): CB 31.450 31.450 31.352 0.098 RESID 132 (V): H 8.551 8.551 8.554 -0.003 RESID 133 (R): N 118.860 118.860 118.957 -0.097 RESID 133 (R): CA 58.980 58.980 59.578 -0.598 RESID 133 (R): CB 30.250 30.250 30.114 0.136 RESID 133 (R): H 7.545 7.545 7.695 -0.150 RESID 134 (T): CA 62.280 62.280 66.790 -4.510 RESID 134 (T): CB 69.790 69.790 68.709 1.081 RESID 135 (C): N 125.959 125.959 120.771 5.188 RESID 135 (C): CA 59.760 59.760 63.550 -3.790 RESID 135 (C): CB 39.010 39.010 27.355 11.655 RESID 135 (C): H 7.881 7.881 8.449 -0.568 RESID 136 (N): HA 4.010 4.010 4.612 -0.602 RESID 136 (N): C 177.768 177.768 175.736 2.032 RESID 136 (N): CA 54.160 54.160 54.796 -0.636 RESID 136 (N): CB 38.470 38.470 37.979 0.491 RESID 137 (K): N 119.224 119.224 117.691 1.533 RESID 137 (K): HA 4.196 4.196 4.455 -0.259 RESID 137 (K): C 176.185 176.185 175.133 1.052 RESID 137 (K): CA 56.980 56.980 55.582 1.398 RESID 137 (K): CB 32.870 32.870 32.776 0.093 RESID 137 (K): H 7.678 7.678 7.641 0.037 RESID 138 (N): N 117.174 117.174 120.913 -3.739 RESID 138 (N): CA 51.530 51.530 49.631 1.899 RESID 138 (N): CB 38.940 38.940 39.045 -0.105 RESID 138 (N): H 7.969 7.969 7.812 0.157 RESID 139 (P): HA 4.398 4.398 4.510 -0.112 RESID 139 (P): C 177.335 177.335 177.482 -0.147 RESID 139 (P): CA 63.850 63.850 64.277 -0.427 RESID 139 (P): CB 32.110 32.110 31.997 0.113 RESID 140 (K): N 118.218 118.218 117.462 0.756 RESID 140 (K): HA 32.650 32.650 4.411 28.239 RESID 140 (K): C 176.564 176.564 176.008 0.556 RESID 140 (K): CA 56.990 56.990 55.722 1.268 RESID 140 (K): H 8.108 8.108 8.439 -0.331 RESID 141 (K): N 119.276 119.276 121.661 -2.385 RESID 141 (K): C 177.924 177.924 176.220 1.704 RESID 141 (K): CA 56.100 56.100 56.838 -0.738 RESID 141 (K): CB 29.780 29.780 32.667 -2.887 RESID 141 (K): H 8.135 8.135 7.466 0.669 RESID 142 (T): N 115.380 115.380 119.806 -4.426 RESID 142 (T): CA 61.850 61.850 62.926 -1.076 RESID 142 (T): CB 69.660 69.660 69.051 0.609 RESID 142 (T): H 8.030 8.030 8.090 -0.060 RESID 143 (K): C 178.955 178.955 175.462 3.493 RESID 144 (W): N 120.470 120.470 123.682 -3.212 RESID 144 (W): C 176.557 176.557 173.552 3.005 RESID 144 (W): CA 57.870 57.870 56.804 1.066 RESID 144 (W): CB 33.000 33.000 31.150 1.850 RESID 144 (W): H 8.094 8.094 7.407 0.687 RESID 145 (W): N 120.330 120.330 125.173 -4.843 RESID 145 (W): CA 57.120 57.120 55.352 1.768 RESID 145 (W): CB 32.850 32.850 31.392 1.458 RESID 145 (W): H 8.488 8.488 7.991 0.497 RESID 146 (Y): C 174.706 174.706 175.529 -0.823 RESID 146 (Y): CA 57.430 57.430 57.992 -0.562 RESID 146 (Y): CB 38.740 38.740 36.846 1.893 RESID 147 (H): N 121.604 121.604 122.261 -0.657 RESID 147 (H): HA 4.186 4.186 4.580 -0.394 RESID 147 (H): C 176.874 176.874 175.447 1.427 RESID 147 (H): CA 56.240 56.240 55.990 0.250 RESID 147 (H): CB 31.200 31.200 30.457 0.743 RESID 147 (H): H 7.886 7.886 7.575 0.311 RESID 148 (D): N 122.629 122.629 122.104 0.525 RESID 148 (D): HA 4.544 4.544 4.745 -0.201 RESID 148 (D): C 175.661 175.661 176.307 -0.646 RESID 148 (D): CA 54.180 54.180 54.208 -0.028 RESID 148 (D): CB 41.680 41.680 41.428 0.252 RESID 148 (D): H 8.109 8.109 8.499 -0.390 RESID 149 (D): N 121.321 121.321 122.711 -1.390 RESID 149 (D): HA 4.654 4.654 4.772 -0.118 RESID 149 (D): C 176.551 176.551 177.153 -0.602 RESID 149 (D): CA 54.610 54.610 54.403 0.207 RESID 149 (D): CB 41.360 41.360 41.873 -0.513 RESID 149 (D): H 8.395 8.395 8.449 -0.054 RESID 150 (T): N 113.450 113.450 117.590 -4.140 RESID 150 (T): HA 4.296 4.296 4.301 -0.005 RESID 150 (T): C 173.994 173.994 174.333 -0.339 RESID 150 (T): CA 62.310 62.310 63.828 -1.518 RESID 150 (T): CB 69.870 69.870 69.277 0.593 RESID 150 (T): H 8.259 8.259 8.384 -0.125 N HA C CA CB H RESID 7 (R): -0.663 0.116 -0.265 0.454 -1.117 0.651 RESID 8 (L): 0.567 0.298 -0.156 0.864 0.912 0.435 RESID 9 (Q): -1.586 0.090 0.149 -0.110 0.029 -0.027 RESID 10 (K): -0.703 0.131 0.851 -0.183 0.161 -0.439 RESID 11 (E): 0.750 0.215 0.098 1.655 1.082 0.306 RESID 12 (L): 1.413 ----- 0.208 -0.050 -0.775 0.505 RESID 13 (L): 0.940 -0.033 0.086 0.186 0.510 -0.609 RESID 14 (A): -1.969 0.176 -3.466 -0.055 -0.216 -0.446 RESID 15 (L): 3.257 ----- ----- 0.964 0.399 -0.092 RESID 16 (Q): -1.670 -0.112 0.275 0.277 0.688 -0.088 RESID 17 (N): -1.878 0.020 -0.146 -0.294 0.571 0.017 RESID 18 (D): 1.580 ----- ----- 1.074 -0.763 0.128 RESID 21 (P): ----- -0.035 0.083 -0.302 -0.058 ----- RESID 22 (G): -0.972 ----- 0.866 1.046 ----- -0.212 RESID 23 (M): -1.846 0.194 1.036 0.479 -0.012 0.207 RESID 24 (T): -10.000 -0.118 0.026 -0.645 0.626 -0.365 RESID 25 (L): 0.219 -0.159 -0.581 1.398 0.025 0.609 RESID 26 (N): 4.812 ----- -0.762 2.152 0.246 0.319 RESID 27 (E): -12.245 ----- ----- 0.466 ----- -0.919 RESID 30 (V): ----- ----- -0.359 -9.015 -0.735 ----- RESID 31 (Q): 6.404 ----- ----- 0.132 0.395 -0.151 RESID 34 (I): ----- -0.019 2.986 -4.291 1.866 ----- RESID 35 (T): 0.454 ----- ----- -0.730 -0.177 -0.308 RESID 36 (Q): ----- 0.338 0.034 1.212 0.702 ----- RESID 37 (W): -1.730 0.659 -0.575 -2.942 0.271 0.041 RESID 38 (I): 0.014 0.172 ----- -1.120 -0.332 -0.112 RESID 39 (V): 0.929 -0.175 0.234 0.657 1.234 0.343 RESID 40 (D): 0.372 0.047 0.267 0.980 0.102 0.098 RESID 41 (M): -3.185 -0.132 -0.269 0.258 -0.317 -0.476 RESID 42 (E): -1.624 -0.331 0.287 0.200 -0.894 0.069 RESID 43 (G): -2.214 ----- 0.043 -0.297 ----- 0.054 RESID 44 (A): 0.027 ----- ----- 0.648 -0.228 0.540 RESID 45 (P): ----- -0.024 0.009 0.325 -0.140 ----- RESID 46 (G): 1.821 ----- 0.283 0.718 ----- 0.275 RESID 47 (T): -4.543 0.187 1.080 -0.463 3.473 0.088 RESID 48 (L): -4.056 -0.012 -1.379 -1.016 -0.322 0.120 RESID 49 (Y): -0.149 -0.069 -0.622 0.258 0.538 -0.663 RESID 50 (E): 0.141 -0.694 -0.677 0.006 0.791 -0.604 RESID 51 (G): -0.799 ----- -0.310 0.508 ----- -0.130 RESID 52 (E): -1.074 -0.275 ----- 0.525 1.951 -0.212 RESID 53 (K): -3.457 -0.320 0.087 -0.161 -0.161 -0.221 RESID 54 (F): -0.656 0.601 0.879 -1.949 0.607 0.062 RESID 55 (Q): 2.896 -0.106 -1.163 1.679 1.450 1.289 RESID 56 (L): 2.529 -0.582 -1.454 0.156 1.673 0.441 RESID 57 (L): 3.068 -0.130 -1.141 0.128 1.453 0.093 RESID 58 (F): 2.266 -0.060 0.126 -0.039 3.023 -0.260 RESID 59 (K): -3.975 -0.023 0.410 -0.406 1.200 0.315 RESID 60 (F): -1.469 -0.381 -0.297 0.636 -0.527 -0.304 RESID 61 (S): 1.287 ----- -1.324 0.620 1.414 -0.670 RESID 62 (S): -2.532 ----- ----- 0.663 ----- -0.741 RESID 63 (R): ----- -0.025 -1.158 2.475 -0.654 ----- RESID 64 (Y): -3.638 ----- ----- 1.238 -0.987 -0.592 RESID 65 (P): ----- -0.104 -1.577 0.516 2.870 ----- RESID 66 (F): 4.441 -0.101 1.381 -0.099 -1.621 0.308 RESID 67 (D): -0.521 -0.706 ----- -48.941 -7.158 -0.839 RESID 68 (S): 4.478 ----- ----- 0.117 -1.225 -0.076 RESID 69 (P): ----- 0.033 ----- -0.080 0.077 ----- RESID 70 (Q): -2.115 ----- ----- 0.188 1.472 -0.234 RESID 71 (V): ----- -0.415 ----- -0.198 -0.842 ----- RESID 72 (M): 0.537 -0.193 0.719 0.355 -0.678 0.208 RESID 73 (F): 1.355 -0.341 -1.008 1.420 0.220 0.494 RESID 74 (T): -2.131 0.119 0.169 -1.042 0.389 -0.148 RESID 75 (G): -3.565 ----- 0.125 -0.190 ----- -0.398 RESID 76 (E): -2.502 0.013 0.599 0.913 1.149 -0.231 RESID 77 (N): -0.706 0.248 3.067 -0.105 0.916 0.462 RESID 78 (I): -7.602 ----- ----- 3.110 3.954 -0.461 RESID 79 (P): ----- ----- -0.002 0.792 -1.123 ----- RESID 80 (V): 1.343 ----- ----- 0.067 -1.992 -0.106 RESID 82 (P): ----- ----- -0.799 -0.477 -0.113 ----- RESID 83 (H): 7.235 0.045 -0.228 -1.462 0.775 1.895 RESID 84 (V): 0.619 -0.212 0.548 0.377 -0.205 0.414 RESID 85 (Y): 1.699 -0.056 1.840 2.079 0.950 0.075 RESID 86 (S): -1.016 -0.310 -0.203 1.211 -0.546 1.239 RESID 87 (N): -0.459 ----- 0.171 -0.181 -0.570 -1.008 RESID 88 (G): 0.572 ----- 0.242 0.687 ----- 0.350 RESID 89 (H): -2.954 ----- ----- -1.310 1.311 -1.228 RESID 90 (I): ----- -0.194 -1.523 -1.896 -0.146 ----- RESID 91 (C): -5.679 ----- ----- 5.130 8.001 -1.675 RESID 92 (L): ----- -0.037 -0.772 5.702 -3.366 ----- RESID 93 (S): -11.239 0.170 1.907 0.380 ----- 0.131 RESID 94 (I): 5.420 169.209 ----- 2.287 1.408 -0.066 RESID 95 (L): -6.262 0.026 1.321 1.086 -0.411 -0.536 RESID 96 (T): -2.687 -0.321 0.129 0.010 -0.438 -0.062 RESID 97 (E): 4.604 0.185 -0.101 -0.089 1.441 0.254 RESID 98 (D): -0.950 ----- ----- -0.695 0.341 0.293 RESID 99 (W): ----- -0.031 2.131 0.110 -0.937 ----- RESID 100 (S): 2.444 ----- ----- 0.241 0.789 -1.318 RESID 101 (P): ----- 0.080 -1.152 -0.890 -0.134 ----- RESID 102 (A): 0.751 -0.071 0.822 0.378 0.069 -0.253 RESID 103 (L): 1.098 ----- ----- 0.753 -1.479 0.182 RESID 104 (S): ----- -0.914 -0.384 0.215 0.259 ----- RESID 105 (V): 1.486 0.021 1.480 1.255 0.192 0.793 RESID 106 (Q): 1.089 -0.186 -0.729 1.624 -0.432 0.476 RESID 107 (S): -0.059 ----- 1.106 0.801 -0.009 0.324 RESID 108 (V): 0.699 -0.115 0.081 0.109 -0.112 0.129 RESID 109 (C): -0.529 -0.229 -0.141 1.215 0.742 0.261 RESID 110 (L): -2.098 0.159 1.187 0.327 -0.384 -0.191 RESID 111 (S): 1.561 ----- 0.355 0.444 0.194 0.227 RESID 112 (I): 1.540 0.084 -0.321 -0.169 0.224 0.145 RESID 113 (I): 0.172 0.099 1.366 0.279 1.195 -0.039 RESID 114 (S): -0.264 0.137 0.404 -0.484 -0.051 0.029 RESID 115 (M): -0.281 ----- 1.022 -0.017 0.599 0.061 RESID 116 (L): 1.198 0.240 -0.752 1.203 -0.785 -0.437 RESID 117 (S): -0.334 -0.054 -1.488 0.561 -0.119 0.034 RESID 118 (S): -3.308 0.124 -1.126 0.200 1.103 0.150 RESID 119 (C): -1.450 ----- ----- -1.326 0.022 -0.494 RESID 120 (K): ----- 0.411 0.444 6.896 0.598 ----- RESID 121 (E): 6.657 -0.110 -0.852 0.486 1.619 -0.036 RESID 122 (K): 7.466 -0.289 -2.181 1.222 -0.138 0.385 RESID 123 (R): 2.973 0.007 -3.073 -1.371 1.415 -0.950 RESID 124 (R): -5.515 ----- ----- 1.433 -1.050 -0.231 RESID 126 (P): ----- ----- ----- -0.675 0.079 ----- RESID 127 (D): 0.018 0.694 -5.312 -4.119 -0.635 0.070 RESID 128 (N): 10.369 ----- ----- 0.867 -0.172 0.581 RESID 129 (S): ----- ----- 0.233 0.994 ----- ----- RESID 130 (F): -0.015 -0.399 0.222 -0.333 0.648 0.259 RESID 131 (Y): 2.114 -0.590 -0.160 3.050 2.525 0.953 RESID 132 (V): -2.485 ----- 0.185 -0.608 0.098 -0.003 RESID 133 (R): -0.097 ----- ----- -0.598 0.136 -0.150 RESID 134 (T): ----- ----- ----- -4.510 1.081 ----- RESID 135 (C): 5.188 ----- ----- -3.790 11.655 -0.568 RESID 136 (N): ----- -0.602 2.032 -0.636 0.491 ----- RESID 137 (K): 1.533 -0.259 1.052 1.398 0.093 0.037 RESID 138 (N): -3.739 ----- ----- 1.899 -0.105 0.157 RESID 139 (P): ----- -0.112 -0.147 -0.427 0.113 ----- RESID 140 (K): 0.756 28.239 0.556 1.268 ----- -0.331 RESID 141 (K): -2.385 ----- 1.704 -0.738 -2.887 0.669 RESID 142 (T): -4.426 ----- ----- -1.076 0.609 -0.060 RESID 143 (K): ----- ----- 3.493 ----- ----- ----- RESID 144 (W): -3.212 ----- 3.005 1.066 1.850 0.687 RESID 145 (W): -4.843 ----- ----- 1.768 1.458 0.497 RESID 146 (Y): ----- ----- -0.823 -0.562 1.893 ----- RESID 147 (H): -0.657 -0.394 1.427 0.250 0.743 0.311 RESID 148 (D): 0.525 -0.201 -0.646 -0.028 0.252 -0.390 RESID 149 (D): -1.390 -0.118 -0.602 0.207 -0.513 -0.054 RESID 150 (T): -4.140 -0.005 -0.339 -1.518 0.593 -0.125 DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 112 Average Difference: 0.380 +/- 3.483 ppm DATA CS_STAT_INFO HA RMS: 17.696 ppm Count: 94 Average Difference: -2.052 +/- 17.671 ppm DATA CS_STAT_INFO C RMS: 1.270 ppm Count: 104 Average Difference: -0.022 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 4.524 ppm Count: 136 Average Difference: 0.160 +/- 4.538 ppm DATA CS_STAT_INFO CB RMS: 1.798 ppm Count: 125 Average Difference: -0.378 +/- 1.765 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 112 Average Difference: 0.007 +/- 0.515 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.305 -0.011 RESID 6 (K): C 176.970 176.970 179.253 -2.283 RESID 6 (K): CA 58.370 58.370 59.715 -1.345 RESID 6 (K): CB 32.480 32.480 32.286 0.194 RESID 7 (R): N 119.704 119.704 119.566 0.138 RESID 7 (R): HA 4.198 4.198 4.055 0.143 RESID 7 (R): C 178.270 178.270 178.766 -0.496 RESID 7 (R): CA 59.030 59.030 59.278 -0.248 RESID 7 (R): CB 28.560 28.560 30.116 -1.556 RESID 7 (R): H 8.599 8.599 8.019 0.580 RESID 8 (L): N 119.704 119.704 122.045 -2.341 RESID 8 (L): HA 4.090 4.090 4.158 -0.068 RESID 8 (L): C 178.980 178.980 178.659 0.321 RESID 8 (L): CA 58.290 58.290 57.984 0.306 RESID 8 (L): CB 42.060 42.060 41.787 0.273 RESID 8 (L): H 8.599 8.599 8.208 0.391 RESID 9 (Q): N 117.512 117.512 118.154 -0.642 RESID 9 (Q): HA 4.037 4.037 3.936 0.101 RESID 9 (Q): C 178.610 178.610 178.591 0.019 RESID 9 (Q): CA 59.310 59.310 59.547 -0.236 RESID 9 (Q): CB 28.480 28.480 28.500 -0.020 RESID 9 (Q): H 8.066 8.066 8.387 -0.321 RESID 10 (K): N 119.556 119.556 119.575 -0.019 RESID 10 (K): HA 4.080 4.080 3.949 0.131 RESID 10 (K): C 180.040 180.040 178.784 1.256 RESID 10 (K): CA 59.680 59.680 59.764 -0.084 RESID 10 (K): CB 32.460 32.460 32.225 0.235 RESID 10 (K): H 7.678 7.678 8.116 -0.438 RESID 11 (E): N 120.347 120.347 120.601 -0.254 RESID 11 (E): HA 4.176 4.176 4.086 0.090 RESID 11 (E): C 178.770 178.770 178.857 -0.087 RESID 11 (E): CA 61.040 61.040 59.501 1.539 RESID 11 (E): CB 30.660 30.660 29.818 0.842 RESID 11 (E): H 8.533 8.533 8.008 0.525 RESID 12 (L): N 123.285 123.285 121.384 1.901 RESID 12 (L): C 178.570 178.570 178.500 0.070 RESID 12 (L): CA 58.120 58.120 57.790 0.330 RESID 12 (L): CB 41.080 41.080 41.407 -0.327 RESID 12 (L): H 8.685 8.685 8.228 0.457 RESID 13 (L): N 118.881 118.881 118.258 0.623 RESID 13 (L): HA 3.997 3.997 3.914 0.083 RESID 13 (L): C 179.260 179.260 179.149 0.111 RESID 13 (L): CA 57.900 57.900 57.785 0.115 RESID 13 (L): CB 41.890 41.890 41.285 0.605 RESID 13 (L): H 7.588 7.588 7.969 -0.381 RESID 14 (A): N 120.667 120.667 122.480 -1.813 RESID 14 (A): HA 4.190 4.190 4.009 0.181 RESID 14 (A): C 176.270 176.270 179.765 -3.495 RESID 14 (A): CA 55.190 55.190 55.197 -0.007 RESID 14 (A): CB 18.030 18.030 18.246 -0.216 RESID 14 (A): H 7.617 7.617 8.240 -0.623 RESID 15 (L): N 119.965 119.965 117.427 2.538 RESID 15 (L): CA 57.450 57.450 56.795 0.655 RESID 15 (L): CB 42.260 42.260 41.810 0.450 RESID 15 (L): H 7.726 7.726 7.962 -0.236 RESID 16 (Q): N 115.381 115.381 116.919 -1.538 RESID 16 (Q): HA 3.978 3.978 4.046 -0.068 RESID 16 (Q): C 177.950 177.950 177.722 0.228 RESID 16 (Q): CA 58.460 58.460 57.994 0.466 RESID 16 (Q): CB 29.790 29.790 28.935 0.855 RESID 16 (Q): H 8.028 8.028 8.086 -0.058 RESID 17 (N): N 114.975 114.975 116.759 -1.784 RESID 17 (N): HA 4.630 4.630 4.624 0.006 RESID 17 (N): C 175.303 175.303 175.030 0.273 RESID 17 (N): CA 54.880 54.880 54.983 -0.103 RESID 17 (N): CB 39.850 39.850 39.145 0.705 RESID 17 (N): H 8.136 8.136 7.968 0.168 RESID 18 (D): N 119.698 119.698 118.219 1.479 RESID 18 (D): CA 52.460 52.460 51.572 0.888 RESID 18 (D): CB 41.510 41.510 42.288 -0.778 RESID 18 (D): H 8.218 8.218 7.967 0.251 RESID 21 (P): HA 4.315 4.315 4.289 0.026 RESID 21 (P): C 177.867 177.867 177.663 0.204 RESID 21 (P): CA 63.820 63.820 64.417 -0.597 RESID 21 (P): CB 31.570 31.570 31.467 0.103 RESID 22 (G): N 111.293 111.293 110.683 0.610 RESID 22 (G): C 174.342 174.342 174.405 -0.063 RESID 22 (G): CA 45.990 45.990 45.215 0.775 RESID 22 (G): H 8.506 8.506 8.652 -0.146 RESID 23 (M): N 118.966 118.966 119.790 -0.824 RESID 23 (M): HA 5.699 5.699 5.635 0.064 RESID 23 (M): C 175.386 175.386 175.991 -0.605 RESID 23 (M): CA 55.270 55.270 53.327 1.943 RESID 23 (M): CB 35.890 35.890 34.550 1.340 RESID 23 (M): H 8.017 8.017 7.956 0.061 RESID 24 (T): N 112.647 112.647 119.219 -6.572 RESID 24 (T): HA 4.596 4.596 4.600 -0.004 RESID 24 (T): C 173.407 173.407 173.276 0.131 RESID 24 (T): CA 60.850 60.850 61.783 -0.933 RESID 24 (T): CB 72.360 72.360 70.559 1.801 RESID 24 (T): H 8.565 8.565 8.951 -0.386 RESID 25 (L): N 126.920 126.920 127.513 -0.593 RESID 25 (L): HA 4.296 4.296 4.668 -0.372 RESID 25 (L): C 175.624 175.624 175.549 0.075 RESID 25 (L): CA 56.170 56.170 53.933 2.237 RESID 25 (L): CB 42.710 42.710 44.715 -2.006 RESID 25 (L): H 9.189 9.189 8.490 0.699 RESID 26 (N): N 127.108 127.108 118.007 9.101 RESID 26 (N): C 173.783 173.783 172.526 1.257 RESID 26 (N): CA 54.100 54.100 52.308 1.792 RESID 26 (N): CB 40.370 40.370 42.032 -1.662 RESID 26 (N): H 9.000 9.000 8.002 0.998 RESID 27 (E): N 108.990 108.990 120.440 -11.450 RESID 27 (E): CA 56.610 56.610 55.820 0.790 RESID 27 (E): H 7.631 7.631 8.531 -0.900 RESID 30 (V): C 177.011 177.011 177.389 -0.378 RESID 30 (V): CA 55.230 55.230 65.407 -10.177 RESID 30 (V): CB 30.860 30.860 31.642 -0.782 RESID 31 (Q): N 125.960 125.960 119.179 6.781 RESID 31 (Q): CA 58.430 58.430 56.961 1.469 RESID 31 (Q): CB 29.130 29.130 29.326 -0.196 RESID 31 (Q): H 7.880 7.880 7.905 -0.025 RESID 34 (I): HA 4.660 4.660 4.136 0.524 RESID 34 (I): C 178.642 178.642 176.003 2.639 RESID 34 (I): CA 54.970 54.970 62.622 -7.652 RESID 34 (I): CB 42.000 42.000 38.273 3.727 RESID 35 (T): N 110.980 110.980 111.077 -0.097 RESID 35 (T): CA 61.070 61.070 63.439 -2.369 RESID 35 (T): CB 69.090 69.090 68.948 0.142 RESID 35 (T): H 7.825 7.825 7.874 -0.049 RESID 36 (Q): HA 5.624 5.624 5.151 0.473 RESID 36 (Q): C 174.178 174.178 174.221 -0.043 RESID 36 (Q): CA 55.090 55.090 54.316 0.774 RESID 36 (Q): CB 32.290 32.290 30.821 1.469 RESID 37 (W): N 123.942 123.942 126.324 -2.382 RESID 37 (W): HA 5.576 5.576 5.294 0.282 RESID 37 (W): C 174.959 174.959 176.060 -1.101 RESID 37 (W): CA 53.630 53.630 53.887 -0.257 RESID 37 (W): CB 32.950 32.950 32.516 0.434 RESID 37 (W): H 9.242 9.242 9.242 0.000 RESID 38 (I): N 121.559 121.559 121.205 0.354 RESID 38 (I): HA 5.279 5.279 4.957 0.322 RESID 38 (I): CA 59.430 59.430 60.772 -1.342 RESID 38 (I): CB 39.240 39.240 39.862 -0.622 RESID 38 (I): H 8.778 8.778 8.918 -0.140 RESID 39 (V): N 128.719 128.719 128.282 0.437 RESID 39 (V): HA 4.581 4.581 4.958 -0.377 RESID 39 (V): C 175.175 175.175 174.920 0.255 RESID 39 (V): CA 61.250 61.250 60.321 0.930 RESID 39 (V): CB 35.850 35.850 34.951 0.899 RESID 39 (V): H 9.533 9.533 9.331 0.202 RESID 40 (D): N 128.451 128.451 127.481 0.970 RESID 40 (D): HA 5.218 5.218 5.333 -0.115 RESID 40 (D): C 175.157 175.157 174.925 0.232 RESID 40 (D): CA 55.310 55.310 53.520 1.790 RESID 40 (D): CB 42.500 42.500 43.274 -0.774 RESID 40 (D): H 9.165 9.165 8.838 0.327 RESID 41 (M): N 120.544 120.544 121.252 -0.708 RESID 41 (M): HA 5.467 5.467 5.500 -0.033 RESID 41 (M): C 173.590 173.590 174.045 -0.455 RESID 41 (M): CA 54.610 54.610 54.511 0.099 RESID 41 (M): CB 37.490 37.490 37.878 -0.388 RESID 41 (M): H 8.756 8.756 9.022 -0.266 RESID 42 (E): N 125.740 125.740 127.374 -1.634 RESID 42 (E): HA 5.010 5.010 4.930 0.080 RESID 42 (E): C 177.323 177.323 177.030 0.293 RESID 42 (E): CA 54.480 54.480 55.085 -0.605 RESID 42 (E): CB 32.260 32.260 32.139 0.121 RESID 42 (E): H 8.706 8.706 8.525 0.181 RESID 43 (G): N 111.314 111.314 113.762 -2.448 RESID 43 (G): C 174.121 174.121 174.223 -0.102 RESID 43 (G): CA 45.390 45.390 45.572 -0.182 RESID 43 (G): H 8.917 8.917 8.805 0.112 RESID 44 (A): N 128.665 128.665 128.742 -0.077 RESID 44 (A): CA 51.060 51.060 50.316 0.744 RESID 44 (A): CB 18.470 18.470 18.858 -0.388 RESID 44 (A): H 8.918 8.918 8.471 0.447 RESID 45 (P): HA 4.300 4.300 4.280 0.020 RESID 45 (P): C 177.598 177.598 177.498 0.100 RESID 45 (P): CA 63.410 63.410 63.678 -0.269 RESID 45 (P): CB 31.790 31.790 31.475 0.315 RESID 46 (G): N 111.319 111.319 113.283 -1.964 RESID 46 (G): C 174.290 174.290 174.682 -0.392 RESID 46 (G): CA 45.910 45.910 45.252 0.658 RESID 46 (G): H 9.449 9.449 9.389 0.060 RESID 47 (T): N 107.981 107.981 111.795 -3.814 RESID 47 (T): HA 4.801 4.801 4.652 0.149 RESID 47 (T): C 176.158 176.158 176.122 0.036 RESID 47 (T): CA 60.380 60.380 59.733 0.647 RESID 47 (T): CB 73.420 73.420 71.370 2.050 RESID 47 (T): H 7.426 7.426 7.483 -0.057 RESID 48 (L): N 119.132 119.132 119.921 -0.789 RESID 48 (L): HA 4.057 4.057 4.088 -0.031 RESID 48 (L): C 175.907 175.907 177.134 -1.227 RESID 48 (L): CA 56.490 56.490 56.236 0.255 RESID 48 (L): CB 41.620 41.620 41.557 0.063 RESID 48 (L): H 8.966 8.966 8.792 0.174 RESID 49 (Y): N 113.649 113.649 114.391 -0.742 RESID 49 (Y): HA 4.825 4.825 4.811 0.014 RESID 49 (Y): C 174.634 174.634 175.163 -0.529 RESID 49 (Y): CA 56.110 56.110 56.978 -0.868 RESID 49 (Y): CB 38.390 38.390 39.303 -0.913 RESID 49 (Y): H 7.205 7.205 7.613 -0.408 RESID 50 (E): N 122.006 122.006 121.686 0.320 RESID 50 (E): HA 3.477 3.477 4.039 -0.562 RESID 50 (E): C 177.182 177.182 177.832 -0.650 RESID 50 (E): CA 58.100 58.100 58.179 -0.079 RESID 50 (E): CB 30.040 30.040 29.264 0.776 RESID 50 (E): H 6.934 6.934 7.562 -0.628 RESID 51 (G): N 115.165 115.165 116.024 -0.859 RESID 51 (G): C 173.997 173.997 174.477 -0.480 RESID 51 (G): CA 45.500 45.500 45.000 0.500 RESID 51 (G): H 8.752 8.752 8.687 0.065 RESID 52 (E): N 120.251 120.251 121.621 -1.370 RESID 52 (E): HA 3.970 3.970 4.342 -0.372 RESID 52 (E): CA 56.440 56.440 55.360 1.080 RESID 52 (E): CB 32.700 32.700 30.855 1.845 RESID 52 (E): H 7.900 7.900 8.033 -0.133 RESID 53 (K): N 120.435 120.435 122.279 -1.844 RESID 53 (K): HA 4.686 4.686 4.839 -0.153 RESID 53 (K): C 175.285 175.285 175.194 0.091 RESID 53 (K): CA 55.380 55.380 55.351 0.029 RESID 53 (K): CB 34.060 34.060 33.975 0.085 RESID 53 (K): H 8.046 8.046 8.157 -0.111 RESID 54 (F): N 122.724 122.724 122.271 0.453 RESID 54 (F): HA 5.520 5.520 5.007 0.513 RESID 54 (F): C 175.151 175.151 174.780 0.371 RESID 54 (F): CA 54.690 54.690 55.887 -1.197 RESID 54 (F): CB 43.600 43.600 42.946 0.654 RESID 54 (F): H 9.082 9.082 8.724 0.358 RESID 55 (Q): N 121.971 121.971 119.891 2.080 RESID 55 (Q): HA 5.351 5.351 5.436 -0.085 RESID 55 (Q): C 173.802 173.802 173.930 -0.128 RESID 55 (Q): CA 56.200 56.200 55.420 0.780 RESID 55 (Q): CB 34.320 34.320 33.150 1.170 RESID 55 (Q): H 10.001 10.001 9.063 0.938 RESID 56 (L): N 124.898 124.898 124.779 0.119 RESID 56 (L): HA 4.692 4.692 5.174 -0.482 RESID 56 (L): C 174.265 174.265 175.228 -0.963 RESID 56 (L): CA 53.420 53.420 53.933 -0.513 RESID 56 (L): CB 46.690 46.690 46.285 0.405 RESID 56 (L): H 9.573 9.573 9.208 0.365 RESID 57 (L): N 124.234 124.234 120.312 3.922 RESID 57 (L): HA 5.170 5.170 5.271 -0.101 RESID 57 (L): C 174.551 174.551 175.732 -1.181 RESID 57 (L): CA 53.670 53.670 53.642 0.028 RESID 57 (L): CB 45.520 45.520 43.664 1.856 RESID 57 (L): H 8.890 8.890 8.931 -0.041 RESID 58 (F): N 124.003 124.003 123.133 0.870 RESID 58 (F): HA 4.750 4.750 4.840 -0.090 RESID 58 (F): C 174.407 174.407 174.594 -0.187 RESID 58 (F): CA 56.000 56.000 56.124 -0.124 RESID 58 (F): CB 42.940 42.940 40.575 2.365 RESID 58 (F): H 9.134 9.134 9.000 0.134 RESID 59 (K): N 120.089 120.089 122.894 -2.805 RESID 59 (K): HA 4.883 4.883 5.145 -0.262 RESID 59 (K): C 175.192 175.192 175.207 -0.015 RESID 59 (K): CA 54.820 54.820 54.723 0.097 RESID 59 (K): CB 35.530 35.530 34.718 0.812 RESID 59 (K): H 8.732 8.732 8.644 0.088 RESID 60 (F): N 123.988 123.988 121.417 2.571 RESID 60 (F): HA 4.304 4.304 4.573 -0.269 RESID 60 (F): C 174.636 174.636 175.380 -0.744 RESID 60 (F): CA 57.250 57.250 56.465 0.785 RESID 60 (F): CB 41.160 41.160 41.769 -0.609 RESID 60 (F): H 8.649 8.649 8.613 0.036 RESID 61 (S): N 117.599 117.599 117.674 -0.075 RESID 61 (S): C 174.771 174.771 174.721 0.050 RESID 61 (S): CA 57.130 57.130 56.932 0.198 RESID 61 (S): CB 66.030 66.030 65.377 0.653 RESID 61 (S): H 8.066 8.066 8.397 -0.331 RESID 62 (S): N 119.994 119.994 113.399 6.595 RESID 62 (S): CA 61.650 61.650 59.911 1.739 RESID 62 (S): H 8.265 8.265 8.680 -0.415 RESID 63 (R): HA 4.450 4.450 4.494 -0.044 RESID 63 (R): C 175.086 175.086 176.439 -1.353 RESID 63 (R): CA 57.670 57.670 56.138 1.532 RESID 63 (R): CB 30.050 30.050 31.778 -1.728 RESID 64 (Y): N 120.957 120.957 124.489 -3.532 RESID 64 (Y): CA 59.680 59.680 58.518 1.162 RESID 64 (Y): CB 38.720 38.720 39.530 -0.810 RESID 64 (Y): H 7.471 7.471 8.114 -0.643 RESID 65 (P): HA 3.670 3.670 2.878 0.792 RESID 65 (P): C 174.345 174.345 176.565 -2.220 RESID 65 (P): CA 63.460 63.460 63.868 -0.408 RESID 65 (P): CB 33.370 33.370 31.724 1.646 RESID 66 (F): N 126.070 126.070 119.570 6.500 RESID 66 (F): HA 4.243 4.243 4.235 0.008 RESID 66 (F): C 175.867 175.867 175.277 0.590 RESID 66 (F): CA 61.080 61.080 60.865 0.215 RESID 66 (F): CB 38.010 38.010 39.477 -1.467 RESID 66 (F): H 8.630 8.630 8.170 0.460 RESID 67 (D): N 118.021 118.021 117.906 0.115 RESID 67 (D): HA 3.959 3.959 4.697 -0.738 RESID 67 (D): CA 5.630 5.630 53.147 -47.517 RESID 67 (D): CB 34.840 34.840 42.358 -7.518 RESID 67 (D): H 7.126 7.126 8.406 -1.280 RESID 68 (S): N 120.730 120.730 115.916 4.814 RESID 68 (S): CA 55.750 55.750 55.724 0.026 RESID 68 (S): CB 61.900 61.900 62.739 -0.839 RESID 68 (S): H 8.091 8.091 8.018 0.073 RESID 69 (P): HA 4.356 4.356 4.321 0.035 RESID 69 (P): CA 62.080 62.080 62.303 -0.223 RESID 69 (P): CB 32.710 32.710 32.479 0.231 RESID 70 (Q): N 119.493 119.493 118.776 0.717 RESID 70 (Q): CA 55.070 55.070 54.822 0.248 RESID 70 (Q): CB 30.490 30.490 31.472 -0.982 RESID 70 (Q): H 8.049 8.049 8.049 -0.000 RESID 71 (V): HA 4.400 4.400 4.683 -0.283 RESID 71 (V): CA 59.810 59.810 60.261 -0.451 RESID 71 (V): CB 32.840 32.840 33.419 -0.579 RESID 72 (M): N 120.767 120.767 121.622 -0.855 RESID 72 (M): HA 4.731 4.731 4.849 -0.118 RESID 72 (M): C 174.779 174.779 174.752 0.027 RESID 72 (M): CA 54.390 54.390 53.794 0.596 RESID 72 (M): CB 36.140 36.140 37.600 -1.460 RESID 72 (M): H 8.245 8.245 8.243 0.002 RESID 73 (F): N 120.458 120.458 120.390 0.068 RESID 73 (F): HA 5.214 5.214 5.072 0.142 RESID 73 (F): C 175.404 175.404 176.252 -0.848 RESID 73 (F): CA 59.580 59.580 58.594 0.986 RESID 73 (F): CB 40.620 40.620 40.349 0.271 RESID 73 (F): H 9.193 9.193 8.751 0.442 RESID 74 (T): N 113.842 113.842 115.187 -1.345 RESID 74 (T): HA 4.777 4.777 4.693 0.084 RESID 74 (T): C 173.551 173.551 173.581 -0.030 RESID 74 (T): CA 59.580 59.580 60.835 -1.255 RESID 74 (T): CB 71.300 71.300 71.218 0.082 RESID 74 (T): H 8.894 8.894 8.921 -0.027 RESID 75 (G): N 109.259 109.259 112.030 -2.771 RESID 75 (G): C 173.980 173.980 174.307 -0.327 RESID 75 (G): CA 44.710 44.710 44.694 0.016 RESID 75 (G): H 8.058 8.058 7.858 0.200 RESID 76 (E): N 116.661 116.661 120.022 -3.361 RESID 76 (E): HA 4.141 4.141 4.075 0.066 RESID 76 (E): C 176.624 176.624 176.973 -0.349 RESID 76 (E): CA 58.040 58.040 57.647 0.393 RESID 76 (E): CB 30.910 30.910 29.899 1.011 RESID 76 (E): H 8.356 8.356 8.379 -0.023 RESID 77 (N): N 118.469 118.469 118.950 -0.481 RESID 77 (N): HA 5.110 5.110 4.801 0.309 RESID 77 (N): C 176.525 176.525 173.799 2.726 RESID 77 (N): CA 52.240 52.240 52.578 -0.338 RESID 77 (N): CB 39.710 39.710 37.744 1.966 RESID 77 (N): H 8.614 8.614 8.265 0.349 RESID 78 (I): N 117.605 117.605 124.901 -7.296 RESID 78 (I): CA 59.390 59.390 56.399 2.991 RESID 78 (I): CB 41.640 41.640 37.386 4.254 RESID 78 (I): H 7.736 7.736 7.881 -0.145 RESID 79 (P): C 176.134 176.134 175.871 0.263 RESID 79 (P): CA 62.830 62.830 62.938 -0.108 RESID 79 (P): CB 31.160 31.160 31.688 -0.528 RESID 80 (V): N 123.378 123.378 124.731 -1.353 RESID 80 (V): CA 62.830 62.830 62.963 -0.133 RESID 80 (V): CB 29.920 29.920 31.727 -1.807 RESID 80 (V): H 8.297 8.297 8.564 -0.267 RESID 82 (P): C 176.169 176.169 176.471 -0.302 RESID 82 (P): CA 64.710 64.710 64.432 0.278 RESID 82 (P): CB 31.670 31.670 31.721 -0.051 RESID 83 (H): N 121.199 121.199 114.133 7.066 RESID 83 (H): HA 4.841 4.841 4.989 -0.148 RESID 83 (H): C 173.457 173.457 173.539 -0.082 RESID 83 (H): CA 54.680 54.680 55.693 -1.013 RESID 83 (H): CB 31.230 31.230 31.928 -0.698 RESID 83 (H): H 10.996 10.996 8.712 2.284 RESID 84 (V): N 121.050 121.050 121.659 -0.609 RESID 84 (V): HA 4.777 4.777 4.887 -0.110 RESID 84 (V): C 175.155 175.155 174.565 0.590 RESID 84 (V): CA 61.100 61.100 61.110 -0.010 RESID 84 (V): CB 34.110 34.110 33.582 0.528 RESID 84 (V): H 8.058 8.058 7.589 0.469 RESID 85 (Y): N 126.195 126.195 125.387 0.808 RESID 85 (Y): HA 4.685 4.685 4.778 -0.093 RESID 85 (Y): C 179.268 179.268 177.449 1.819 RESID 85 (Y): CA 59.390 59.390 57.613 1.777 RESID 85 (Y): CB 41.270 41.270 40.437 0.833 RESID 85 (Y): H 9.136 9.136 9.228 -0.092 RESID 86 (S): N 115.546 115.546 118.056 -2.510 RESID 86 (S): HA 3.935 3.935 4.218 -0.283 RESID 86 (S): C 174.309 174.309 174.805 -0.496 RESID 86 (S): CA 61.890 61.890 60.246 1.644 RESID 86 (S): CB 62.230 62.230 63.042 -0.812 RESID 86 (S): H 10.052 10.052 8.801 1.251 RESID 87 (N): N 116.470 116.470 117.637 -1.167 RESID 87 (N): C 175.624 175.624 175.954 -0.330 RESID 87 (N): CA 52.340 52.340 53.406 -1.066 RESID 87 (N): CB 37.490 37.490 38.745 -1.254 RESID 87 (N): H 7.331 7.331 8.318 -0.987 RESID 88 (G): N 108.412 108.412 107.928 0.484 RESID 88 (G): C 174.247 174.247 173.587 0.660 RESID 88 (G): CA 45.910 45.910 45.282 0.628 RESID 88 (G): H 8.737 8.737 8.260 0.477 RESID 89 (H): N 119.508 119.508 121.121 -1.613 RESID 89 (H): CA 56.300 56.300 57.531 -1.231 RESID 89 (H): CB 31.860 31.860 30.771 1.089 RESID 89 (H): H 7.494 7.494 8.330 -0.836 RESID 90 (I): HA 4.414 4.414 4.768 -0.354 RESID 90 (I): C 174.510 174.510 176.101 -1.591 RESID 90 (I): CA 58.320 58.320 60.230 -1.910 RESID 90 (I): CB 39.280 39.280 39.352 -0.072 RESID 91 (C): N 123.587 123.587 129.388 -5.801 RESID 91 (C): CA 63.580 63.580 58.472 5.108 RESID 91 (C): CB 33.390 33.390 25.589 7.801 RESID 91 (C): H 7.304 7.304 9.098 -1.794 RESID 92 (L): HA 4.670 4.670 4.673 -0.003 RESID 92 (L): C 175.822 175.822 176.730 -0.908 RESID 92 (L): CA 59.460 59.460 53.487 5.973 RESID 92 (L): CB 41.420 41.420 45.106 -3.687 RESID 93 (S): N 111.707 111.707 123.900 -12.193 RESID 93 (S): HA 4.331 4.331 4.282 0.049 RESID 93 (S): C 177.433 177.433 176.309 1.124 RESID 93 (S): CA 62.150 62.150 60.816 1.334 RESID 93 (S): H 9.037 9.037 8.890 0.147 RESID 94 (I): N 118.993 118.993 121.446 -2.453 RESID 94 (I): HA 173.538 173.538 3.836 169.702 RESID 94 (I): CA 64.310 64.310 64.105 0.205 RESID 94 (I): CB 37.900 37.900 37.664 0.236 RESID 94 (I): H 7.859 7.859 8.085 -0.226 RESID 95 (L): N 113.763 113.763 115.488 -1.725 RESID 95 (L): HA 4.652 4.652 4.211 0.441 RESID 95 (L): C 178.458 178.458 177.527 0.931 RESID 95 (L): CA 55.330 55.330 56.308 -0.978 RESID 95 (L): CB 42.080 42.080 41.862 0.218 RESID 95 (L): H 7.351 7.351 7.792 -0.441 RESID 96 (T): N 109.929 109.929 108.118 1.811 RESID 96 (T): HA 4.338 4.338 4.471 -0.133 RESID 96 (T): C 175.947 175.947 176.162 -0.215 RESID 96 (T): CA 60.960 60.960 62.068 -1.108 RESID 96 (T): CB 69.280 69.280 69.477 -0.197 RESID 96 (T): H 7.794 7.794 7.660 0.134 RESID 97 (E): N 123.314 123.314 121.243 2.071 RESID 97 (E): HA 4.317 4.317 4.167 0.150 RESID 97 (E): C 176.907 176.907 176.961 -0.054 RESID 97 (E): CA 58.680 58.680 59.038 -0.358 RESID 97 (E): CB 30.790 30.790 29.461 1.329 RESID 97 (E): H 8.913 8.913 8.643 0.270 RESID 98 (D): N 116.420 116.420 116.941 -0.521 RESID 98 (D): CA 54.190 54.190 53.843 0.347 RESID 98 (D): CB 41.500 41.500 41.024 0.476 RESID 98 (D): H 8.124 8.124 8.130 -0.006 RESID 99 (W): HA 4.420 4.420 4.599 -0.179 RESID 99 (W): C 176.495 176.495 175.361 1.134 RESID 99 (W): CA 59.430 59.430 59.399 0.031 RESID 99 (W): CB 29.580 29.580 30.243 -0.663 RESID 100 (S): N 120.993 120.993 120.172 0.821 RESID 100 (S): CA 55.370 55.370 53.900 1.470 RESID 100 (S): CB 64.860 64.860 64.340 0.520 RESID 100 (S): H 5.703 5.703 7.065 -1.362 RESID 101 (P): HA 4.193 4.193 4.033 0.160 RESID 101 (P): C 175.227 175.227 176.304 -1.077 RESID 101 (P): CA 63.700 63.700 63.737 -0.037 RESID 101 (P): CB 31.420 31.420 31.621 -0.201 RESID 102 (A): N 118.668 118.668 120.391 -1.723 RESID 102 (A): HA 4.094 4.094 4.203 -0.109 RESID 102 (A): C 178.797 178.797 177.928 0.869 RESID 102 (A): CA 52.830 52.830 52.274 0.556 RESID 102 (A): CB 19.010 19.010 19.112 -0.102 RESID 102 (A): H 7.290 7.290 7.203 0.087 RESID 103 (L): N 119.365 119.365 119.749 -0.384 RESID 103 (L): CA 54.210 54.210 54.336 -0.126 RESID 103 (L): CB 41.710 41.710 42.928 -1.218 RESID 103 (L): H 7.263 7.263 7.225 0.038 RESID 104 (S): HA 4.381 4.381 4.835 -0.454 RESID 104 (S): C 175.278 175.278 175.639 -0.361 RESID 104 (S): CA 56.500 56.500 56.738 -0.238 RESID 104 (S): CB 66.770 66.770 66.096 0.674 RESID 105 (V): N 123.025 123.025 122.495 0.530 RESID 105 (V): HA 3.612 3.612 3.790 -0.178 RESID 105 (V): C 179.053 179.053 177.712 1.341 RESID 105 (V): CA 68.070 68.070 66.981 1.089 RESID 105 (V): CB 31.620 31.620 31.676 -0.056 RESID 105 (V): H 9.841 9.841 9.492 0.349 RESID 106 (Q): N 121.218 121.218 118.303 2.915 RESID 106 (Q): HA 3.855 3.855 4.096 -0.241 RESID 106 (Q): C 177.698 177.698 178.438 -0.740 RESID 106 (Q): CA 61.130 61.130 58.762 2.368 RESID 106 (Q): CB 28.230 28.230 27.836 0.394 RESID 106 (Q): H 9.109 9.109 8.682 0.427 RESID 107 (S): N 115.531 115.531 117.754 -2.223 RESID 107 (S): C 177.828 177.828 176.812 1.016 RESID 107 (S): CA 62.500 62.500 62.114 0.386 RESID 107 (S): CB 62.670 62.670 62.898 -0.228 RESID 107 (S): H 8.209 8.209 8.262 -0.053 RESID 108 (V): N 123.756 123.756 122.575 1.181 RESID 108 (V): HA 3.661 3.661 3.756 -0.095 RESID 108 (V): C 178.087 178.087 177.846 0.241 RESID 108 (V): CA 66.970 66.970 66.864 0.106 RESID 108 (V): CB 31.710 31.710 31.703 0.007 RESID 108 (V): H 8.256 8.256 7.983 0.273 RESID 109 (C): N 118.175 118.175 118.195 -0.020 RESID 109 (C): HA 3.935 3.935 4.190 -0.255 RESID 109 (C): C 176.918 176.918 177.171 -0.253 RESID 109 (C): CA 65.890 65.890 64.574 1.316 RESID 109 (C): CB 27.800 27.800 27.349 0.451 RESID 109 (C): H 8.781 8.781 8.463 0.318 RESID 110 (L): N 118.491 118.491 120.037 -1.546 RESID 110 (L): HA 4.110 4.110 4.066 0.044 RESID 110 (L): C 180.150 180.150 179.095 1.055 RESID 110 (L): CA 58.480 58.480 57.818 0.662 RESID 110 (L): CB 41.010 41.010 41.571 -0.561 RESID 110 (L): H 8.543 8.543 8.399 0.144 RESID 111 (S): N 117.917 117.917 116.623 1.294 RESID 111 (S): C 177.009 177.009 176.713 0.296 RESID 111 (S): CA 63.050 63.050 62.740 0.309 RESID 111 (S): CB 62.980 62.980 62.777 0.203 RESID 111 (S): H 8.181 8.181 8.211 -0.030 RESID 112 (I): N 124.764 124.764 123.009 1.755 RESID 112 (I): HA 3.673 3.673 3.664 0.009 RESID 112 (I): C 177.441 177.441 177.723 -0.282 RESID 112 (I): CA 65.430 65.430 65.673 -0.243 RESID 112 (I): CB 37.950 37.950 37.838 0.112 RESID 112 (I): H 8.249 8.249 8.196 0.053 RESID 113 (I): N 121.123 121.123 121.326 -0.203 RESID 113 (I): HA 3.596 3.596 3.590 0.006 RESID 113 (I): C 179.525 179.525 178.396 1.129 RESID 113 (I): CA 66.260 66.260 65.835 0.425 RESID 113 (I): CB 38.780 38.780 37.697 1.083 RESID 113 (I): H 8.415 8.415 8.245 0.170 RESID 114 (S): N 115.247 115.247 115.890 -0.643 RESID 114 (S): HA 4.300 4.300 4.214 0.086 RESID 114 (S): C 176.915 176.915 176.818 0.097 RESID 114 (S): CA 61.510 61.510 62.031 -0.520 RESID 114 (S): CB 62.990 62.990 63.047 -0.057 RESID 114 (S): H 8.241 8.241 8.365 -0.124 RESID 115 (M): N 122.921 122.921 123.740 -0.819 RESID 115 (M): C 179.552 179.552 178.509 1.043 RESID 115 (M): CA 59.030 59.030 59.270 -0.240 RESID 115 (M): CB 33.040 33.040 32.559 0.481 RESID 115 (M): H 8.216 8.216 8.182 0.034 RESID 116 (L): N 120.553 120.553 119.024 1.529 RESID 116 (L): HA 4.077 4.077 4.033 0.044 RESID 116 (L): C 179.264 179.264 180.127 -0.863 RESID 116 (L): CA 58.770 58.770 57.452 1.318 RESID 116 (L): CB 40.630 40.630 41.544 -0.914 RESID 116 (L): H 7.981 7.981 8.255 -0.274 RESID 117 (S): N 114.100 114.100 115.190 -1.090 RESID 117 (S): HA 4.342 4.342 4.387 -0.045 RESID 117 (S): C 175.042 175.042 176.097 -1.055 RESID 117 (S): CA 61.700 61.700 61.331 0.368 RESID 117 (S): CB 63.120 63.120 63.218 -0.098 RESID 117 (S): H 8.467 8.467 8.595 -0.128 RESID 118 (S): N 113.628 113.628 115.838 -2.210 RESID 118 (S): HA 4.485 4.485 4.561 -0.076 RESID 118 (S): C 174.142 174.142 175.172 -1.030 RESID 118 (S): CA 59.000 59.000 57.645 1.355 RESID 118 (S): CB 64.040 64.040 63.470 0.570 RESID 118 (S): H 8.037 8.037 8.189 -0.152 RESID 119 (C): N 122.293 122.293 123.739 -1.446 RESID 119 (C): CA 59.190 59.190 61.227 -2.037 RESID 119 (C): CB 28.270 28.270 27.426 0.844 RESID 119 (C): H 7.250 7.250 7.664 -0.414 RESID 120 (K): HA 4.540 4.540 4.395 0.145 RESID 120 (K): C 176.345 176.345 174.319 2.026 RESID 120 (K): CA 65.050 65.050 56.390 8.660 RESID 120 (K): CB 33.550 33.550 34.187 -0.637 RESID 121 (E): N 120.936 120.936 122.826 -1.890 RESID 121 (E): HA 4.229 4.229 4.658 -0.429 RESID 121 (E): C 174.053 174.053 176.079 -2.026 RESID 121 (E): CA 56.190 56.190 55.552 0.638 RESID 121 (E): CB 32.690 32.690 31.823 0.867 RESID 121 (E): H 7.700 7.700 8.462 -0.762 RESID 122 (K): N 127.472 127.472 120.289 7.183 RESID 122 (K): HA 3.862 3.862 4.117 -0.255 RESID 122 (K): C 174.440 174.440 177.142 -2.702 RESID 122 (K): CA 58.280 58.280 57.605 0.675 RESID 122 (K): CB 32.410 32.410 33.070 -0.660 RESID 122 (K): H 8.890 8.890 8.618 0.272 RESID 123 (R): N 123.268 123.268 117.437 5.831 RESID 123 (R): HA 4.270 4.270 4.545 -0.275 RESID 123 (R): C 172.653 172.653 175.396 -2.743 RESID 123 (R): CA 54.580 54.580 53.949 0.631 RESID 123 (R): CB 32.230 32.230 32.438 -0.208 RESID 123 (R): H 6.841 6.841 8.113 -1.272 RESID 124 (R): N 116.787 116.787 121.988 -5.201 RESID 124 (R): CA 54.710 54.710 55.700 -0.990 RESID 124 (R): CB 29.080 29.080 29.541 -0.461 RESID 124 (R): H 8.044 8.044 8.714 -0.670 RESID 126 (P): CA 64.800 64.800 63.965 0.835 RESID 126 (P): CB 31.780 31.780 31.608 0.172 RESID 127 (D): N 115.165 115.165 118.856 -3.691 RESID 127 (D): HA 5.124 5.124 4.782 0.342 RESID 127 (D): C 172.871 172.871 176.384 -3.513 RESID 127 (D): CA 52.670 52.670 52.797 -0.127 RESID 127 (D): CB 39.140 39.140 39.934 -0.794 RESID 127 (D): H 8.711 8.711 8.057 0.654 RESID 128 (N): N 127.858 127.858 122.570 5.288 RESID 128 (N): CA 56.480 56.480 55.507 0.973 RESID 128 (N): CB 38.560 38.560 38.708 -0.148 RESID 128 (N): H 8.502 8.502 8.532 -0.030 RESID 129 (S): C 176.346 176.346 176.372 -0.026 RESID 129 (S): CA 62.330 62.330 61.594 0.736 RESID 130 (F): N 121.897 121.897 124.644 -2.747 RESID 130 (F): HA 4.120 4.120 4.071 0.049 RESID 130 (F): C 177.740 177.740 176.764 0.976 RESID 130 (F): CA 60.960 60.960 61.963 -1.003 RESID 130 (F): CB 39.760 39.760 38.906 0.854 RESID 130 (F): H 8.022 8.022 8.543 -0.521 RESID 131 (Y): N 122.173 122.173 115.752 6.421 RESID 131 (Y): HA 3.746 3.746 4.344 -0.598 RESID 131 (Y): C 178.140 178.140 177.230 0.910 RESID 131 (Y): CA 62.290 62.290 61.270 1.020 RESID 131 (Y): CB 39.540 39.540 38.138 1.402 RESID 131 (Y): H 8.871 8.871 7.437 1.434 RESID 132 (V): N 116.993 116.993 116.922 0.071 RESID 132 (V): C 178.082 178.082 178.484 -0.402 RESID 132 (V): CA 66.330 66.330 65.435 0.895 RESID 132 (V): CB 31.450 31.450 31.865 -0.415 RESID 132 (V): H 8.551 8.551 8.249 0.302 RESID 133 (R): N 118.860 118.860 119.546 -0.686 RESID 133 (R): CA 58.980 58.980 58.883 0.097 RESID 133 (R): CB 30.250 30.250 30.307 -0.057 RESID 133 (R): H 7.545 7.545 8.009 -0.464 RESID 134 (T): CA 62.280 62.280 61.387 0.893 RESID 134 (T): CB 69.790 69.790 68.724 1.067 RESID 135 (C): N 125.959 125.959 122.205 3.754 RESID 135 (C): CA 59.760 59.760 59.992 -0.233 RESID 135 (C): CB 39.010 39.010 27.024 11.986 RESID 135 (C): H 7.881 7.881 7.684 0.197 RESID 136 (N): HA 4.010 4.010 4.799 -0.789 RESID 136 (N): C 177.768 177.768 174.621 3.147 RESID 136 (N): CA 54.160 54.160 53.204 0.956 RESID 136 (N): CB 38.470 38.470 38.947 -0.477 RESID 137 (K): N 119.224 119.224 120.463 -1.239 RESID 137 (K): HA 4.196 4.196 4.533 -0.337 RESID 137 (K): C 176.185 176.185 175.248 0.937 RESID 137 (K): CA 56.980 56.980 55.382 1.598 RESID 137 (K): CB 32.870 32.870 34.384 -1.514 RESID 137 (K): H 7.678 7.678 7.747 -0.069 RESID 138 (N): N 117.174 117.174 120.958 -3.784 RESID 138 (N): CA 51.530 51.530 51.604 -0.074 RESID 138 (N): CB 38.940 38.940 37.964 0.976 RESID 138 (N): H 7.969 7.969 8.555 -0.586 RESID 139 (P): HA 4.398 4.398 4.414 -0.016 RESID 139 (P): C 177.335 177.335 176.497 0.838 RESID 139 (P): CA 63.850 63.850 63.386 0.464 RESID 139 (P): CB 32.110 32.110 32.083 0.027 RESID 140 (K): N 118.218 118.218 122.775 -4.557 RESID 140 (K): HA 32.650 32.650 4.433 28.216 RESID 140 (K): C 176.564 176.564 177.979 -1.415 RESID 140 (K): CA 56.990 56.990 55.272 1.718 RESID 140 (K): H 8.108 8.108 8.508 -0.400 RESID 141 (K): N 119.276 119.276 121.948 -2.672 RESID 141 (K): C 177.924 177.924 176.207 1.717 RESID 141 (K): CA 56.100 56.100 57.593 -1.493 RESID 141 (K): CB 29.780 29.780 32.541 -2.761 RESID 141 (K): H 8.135 8.135 8.558 -0.423 RESID 142 (T): N 115.380 115.380 117.350 -1.970 RESID 142 (T): CA 61.850 61.850 63.023 -1.173 RESID 142 (T): CB 69.660 69.660 69.026 0.634 RESID 142 (T): H 8.030 8.030 7.679 0.351 RESID 143 (K): C 178.955 178.955 175.527 3.428 RESID 144 (W): N 120.470 120.470 120.441 0.029 RESID 144 (W): C 176.557 176.557 175.839 0.718 RESID 144 (W): CA 57.870 57.870 56.603 1.267 RESID 144 (W): CB 33.000 33.000 29.894 3.106 RESID 144 (W): H 8.094 8.094 8.048 0.046 RESID 145 (W): N 120.330 120.330 120.846 -0.516 RESID 145 (W): CA 57.120 57.120 56.173 0.947 RESID 145 (W): CB 32.850 32.850 30.996 1.854 RESID 145 (W): H 8.488 8.488 8.662 -0.174 RESID 146 (Y): C 174.706 174.706 175.023 -0.317 RESID 146 (Y): CA 57.430 57.430 58.812 -1.382 RESID 146 (Y): CB 38.740 38.740 39.316 -0.576 RESID 147 (H): N 121.604 121.604 125.485 -3.881 RESID 147 (H): HA 4.186 4.186 4.759 -0.573 RESID 147 (H): C 176.874 176.874 173.672 3.202 RESID 147 (H): CA 56.240 56.240 55.114 1.127 RESID 147 (H): CB 31.200 31.200 33.676 -2.476 RESID 147 (H): H 7.886 7.886 8.087 -0.201 RESID 148 (D): N 122.629 122.629 121.620 1.009 RESID 148 (D): HA 4.544 4.544 4.494 0.050 RESID 148 (D): C 175.661 175.661 176.577 -0.916 RESID 148 (D): CA 54.180 54.180 56.156 -1.976 RESID 148 (D): CB 41.680 41.680 41.343 0.337 RESID 148 (D): H 8.109 8.109 8.644 -0.535 RESID 149 (D): N 121.321 121.321 117.971 3.350 RESID 149 (D): HA 4.654 4.654 4.697 -0.043 RESID 149 (D): C 176.551 176.551 175.951 0.600 RESID 149 (D): CA 54.610 54.610 55.247 -0.637 RESID 149 (D): CB 41.360 41.360 41.498 -0.138 RESID 149 (D): H 8.395 8.395 8.454 -0.059 RESID 150 (T): N 113.450 113.450 117.698 -4.248 RESID 150 (T): HA 4.296 4.296 4.471 -0.175 RESID 150 (T): C 173.994 173.994 173.297 0.697 RESID 150 (T): CA 62.310 62.310 63.086 -0.776 RESID 150 (T): CB 69.870 69.870 69.022 0.849 RESID 150 (T): H 8.259 8.259 8.117 0.142 N HA C CA CB H RESID 7 (R): 0.138 0.143 -0.496 -0.248 -1.556 0.580 RESID 8 (L): -2.341 -0.068 0.321 0.306 0.273 0.391 RESID 9 (Q): -0.642 0.101 0.019 -0.236 -0.020 -0.321 RESID 10 (K): -0.019 0.131 1.256 -0.084 0.235 -0.438 RESID 11 (E): -0.254 0.090 -0.087 1.539 0.842 0.525 RESID 12 (L): 1.901 ----- 0.070 0.330 -0.327 0.457 RESID 13 (L): 0.623 0.083 0.111 0.115 0.605 -0.381 RESID 14 (A): -1.813 0.181 -3.495 -0.007 -0.216 -0.623 RESID 15 (L): 2.538 ----- ----- 0.655 0.450 -0.236 RESID 16 (Q): -1.538 -0.068 0.228 0.466 0.855 -0.058 RESID 17 (N): -1.784 0.006 0.273 -0.103 0.705 0.168 RESID 18 (D): 1.479 ----- ----- 0.888 -0.778 0.251 RESID 21 (P): ----- 0.026 0.204 -0.597 0.103 ----- RESID 22 (G): 0.610 ----- -0.063 0.775 ----- -0.146 RESID 23 (M): -0.824 0.064 -0.605 1.943 1.340 0.061 RESID 24 (T): -6.572 -0.004 0.131 -0.933 1.801 -0.386 RESID 25 (L): -0.593 -0.372 0.075 2.237 -2.006 0.699 RESID 26 (N): 9.101 ----- 1.257 1.792 -1.662 0.998 RESID 27 (E): -11.450 ----- ----- 0.790 ----- -0.900 RESID 30 (V): ----- ----- -0.378 -10.177 -0.782 ----- RESID 31 (Q): 6.781 ----- ----- 1.469 -0.196 -0.025 RESID 34 (I): ----- 0.524 2.639 -7.652 3.727 ----- RESID 35 (T): -0.097 ----- ----- -2.369 0.142 -0.049 RESID 36 (Q): ----- 0.473 -0.043 0.774 1.469 ----- RESID 37 (W): -2.382 0.282 -1.101 -0.257 0.434 0.000 RESID 38 (I): 0.354 0.322 ----- -1.342 -0.622 -0.140 RESID 39 (V): 0.437 -0.377 0.255 0.930 0.899 0.202 RESID 40 (D): 0.970 -0.115 0.232 1.790 -0.774 0.327 RESID 41 (M): -0.708 -0.033 -0.455 0.099 -0.388 -0.266 RESID 42 (E): -1.634 0.080 0.293 -0.605 0.121 0.181 RESID 43 (G): -2.448 ----- -0.102 -0.182 ----- 0.112 RESID 44 (A): -0.077 ----- ----- 0.744 -0.388 0.447 RESID 45 (P): ----- 0.020 0.100 -0.269 0.315 ----- RESID 46 (G): -1.964 ----- -0.392 0.658 ----- 0.060 RESID 47 (T): -3.814 0.149 0.036 0.647 2.050 -0.057 RESID 48 (L): -0.789 -0.031 -1.227 0.255 0.063 0.174 RESID 49 (Y): -0.742 0.014 -0.529 -0.868 -0.913 -0.408 RESID 50 (E): 0.320 -0.562 -0.650 -0.079 0.776 -0.628 RESID 51 (G): -0.859 ----- -0.480 0.500 ----- 0.065 RESID 52 (E): -1.370 -0.372 ----- 1.080 1.845 -0.133 RESID 53 (K): -1.844 -0.153 0.091 0.029 0.085 -0.111 RESID 54 (F): 0.453 0.513 0.371 -1.197 0.654 0.358 RESID 55 (Q): 2.080 -0.085 -0.128 0.780 1.170 0.938 RESID 56 (L): 0.119 -0.482 -0.963 -0.513 0.405 0.365 RESID 57 (L): 3.922 -0.101 -1.181 0.028 1.856 -0.041 RESID 58 (F): 0.870 -0.090 -0.187 -0.124 2.365 0.134 RESID 59 (K): -2.805 -0.262 -0.015 0.097 0.812 0.088 RESID 60 (F): 2.571 -0.269 -0.744 0.785 -0.609 0.036 RESID 61 (S): -0.075 ----- 0.050 0.198 0.653 -0.331 RESID 62 (S): 6.595 ----- ----- 1.739 ----- -0.415 RESID 63 (R): ----- -0.044 -1.353 1.532 -1.728 ----- RESID 64 (Y): -3.532 ----- ----- 1.162 -0.810 -0.643 RESID 65 (P): ----- 0.792 -2.220 -0.408 1.646 ----- RESID 66 (F): 6.500 0.008 0.590 0.215 -1.467 0.460 RESID 67 (D): 0.115 -0.738 ----- -47.517 -7.518 -1.280 RESID 68 (S): 4.814 ----- ----- 0.026 -0.839 0.073 RESID 69 (P): ----- 0.035 ----- -0.223 0.231 ----- RESID 70 (Q): 0.717 ----- ----- 0.248 -0.982 -0.000 RESID 71 (V): ----- -0.283 ----- -0.451 -0.579 ----- RESID 72 (M): -0.855 -0.118 0.027 0.596 -1.460 0.002 RESID 73 (F): 0.068 0.142 -0.848 0.986 0.271 0.442 RESID 74 (T): -1.345 0.084 -0.030 -1.255 0.082 -0.027 RESID 75 (G): -2.771 ----- -0.327 0.016 ----- 0.200 RESID 76 (E): -3.361 0.066 -0.349 0.393 1.011 -0.023 RESID 77 (N): -0.481 0.309 2.726 -0.338 1.966 0.349 RESID 78 (I): -7.296 ----- ----- 2.991 4.254 -0.145 RESID 79 (P): ----- ----- 0.263 -0.108 -0.528 ----- RESID 80 (V): -1.353 ----- ----- -0.133 -1.807 -0.267 RESID 82 (P): ----- ----- -0.302 0.278 -0.051 ----- RESID 83 (H): 7.066 -0.148 -0.082 -1.013 -0.698 2.284 RESID 84 (V): -0.609 -0.110 0.590 -0.010 0.528 0.469 RESID 85 (Y): 0.808 -0.093 1.819 1.777 0.833 -0.092 RESID 86 (S): -2.510 -0.283 -0.496 1.644 -0.812 1.251 RESID 87 (N): -1.167 ----- -0.330 -1.066 -1.254 -0.987 RESID 88 (G): 0.484 ----- 0.660 0.628 ----- 0.477 RESID 89 (H): -1.613 ----- ----- -1.231 1.089 -0.836 RESID 90 (I): ----- -0.354 -1.591 -1.910 -0.072 ----- RESID 91 (C): -5.801 ----- ----- 5.108 7.801 -1.794 RESID 92 (L): ----- -0.003 -0.908 5.973 -3.687 ----- RESID 93 (S): -12.193 0.049 1.124 1.334 ----- 0.147 RESID 94 (I): -2.453 169.702 ----- 0.205 0.236 -0.226 RESID 95 (L): -1.725 0.441 0.931 -0.978 0.218 -0.441 RESID 96 (T): 1.811 -0.133 -0.215 -1.108 -0.197 0.134 RESID 97 (E): 2.071 0.150 -0.054 -0.358 1.329 0.270 RESID 98 (D): -0.521 ----- ----- 0.347 0.476 -0.006 RESID 99 (W): ----- -0.179 1.134 0.031 -0.663 ----- RESID 100 (S): 0.821 ----- ----- 1.470 0.520 -1.362 RESID 101 (P): ----- 0.160 -1.077 -0.037 -0.201 ----- RESID 102 (A): -1.723 -0.109 0.869 0.556 -0.102 0.087 RESID 103 (L): -0.384 ----- ----- -0.126 -1.218 0.038 RESID 104 (S): ----- -0.454 -0.361 -0.238 0.674 ----- RESID 105 (V): 0.530 -0.178 1.341 1.089 -0.056 0.349 RESID 106 (Q): 2.915 -0.241 -0.740 2.368 0.394 0.427 RESID 107 (S): -2.223 ----- 1.016 0.386 -0.228 -0.053 RESID 108 (V): 1.181 -0.095 0.241 0.106 0.007 0.273 RESID 109 (C): -0.020 -0.255 -0.253 1.316 0.451 0.318 RESID 110 (L): -1.546 0.044 1.055 0.662 -0.561 0.144 RESID 111 (S): 1.294 ----- 0.296 0.309 0.203 -0.030 RESID 112 (I): 1.755 0.009 -0.282 -0.243 0.112 0.053 RESID 113 (I): -0.203 0.006 1.129 0.425 1.083 0.170 RESID 114 (S): -0.643 0.086 0.097 -0.520 -0.057 -0.124 RESID 115 (M): -0.819 ----- 1.043 -0.240 0.481 0.034 RESID 116 (L): 1.529 0.044 -0.863 1.318 -0.914 -0.274 RESID 117 (S): -1.090 -0.045 -1.055 0.368 -0.098 -0.128 RESID 118 (S): -2.210 -0.076 -1.030 1.355 0.570 -0.152 RESID 119 (C): -1.446 ----- ----- -2.037 0.844 -0.414 RESID 120 (K): ----- 0.145 2.026 8.660 -0.637 ----- RESID 121 (E): -1.890 -0.429 -2.026 0.638 0.867 -0.762 RESID 122 (K): 7.183 -0.255 -2.702 0.675 -0.660 0.272 RESID 123 (R): 5.831 -0.275 -2.743 0.631 -0.208 -1.272 RESID 124 (R): -5.201 ----- ----- -0.990 -0.461 -0.670 RESID 126 (P): ----- ----- ----- 0.835 0.172 ----- RESID 127 (D): -3.691 0.342 -3.513 -0.127 -0.794 0.654 RESID 128 (N): 5.288 ----- ----- 0.973 -0.148 -0.030 RESID 129 (S): ----- ----- -0.026 0.736 ----- ----- RESID 130 (F): -2.747 0.049 0.976 -1.003 0.854 -0.521 RESID 131 (Y): 6.421 -0.598 0.910 1.020 1.402 1.434 RESID 132 (V): 0.071 ----- -0.402 0.895 -0.415 0.302 RESID 133 (R): -0.686 ----- ----- 0.097 -0.057 -0.464 RESID 134 (T): ----- ----- ----- 0.893 1.067 ----- RESID 135 (C): 3.754 ----- ----- -0.233 11.986 0.197 RESID 136 (N): ----- -0.789 3.147 0.956 -0.477 ----- RESID 137 (K): -1.239 -0.337 0.937 1.598 -1.514 -0.069 RESID 138 (N): -3.784 ----- ----- -0.074 0.976 -0.586 RESID 139 (P): ----- -0.016 0.838 0.464 0.027 ----- RESID 140 (K): -4.557 28.216 -1.415 1.718 ----- -0.400 RESID 141 (K): -2.672 ----- 1.717 -1.493 -2.761 -0.423 RESID 142 (T): -1.970 ----- ----- -1.173 0.634 0.351 RESID 143 (K): ----- ----- 3.428 ----- ----- ----- RESID 144 (W): 0.029 ----- 0.718 1.267 3.106 0.046 RESID 145 (W): -0.516 ----- ----- 0.947 1.854 -0.174 RESID 146 (Y): ----- ----- -0.317 -1.382 -0.576 ----- RESID 147 (H): -3.881 -0.573 3.202 1.127 -2.476 -0.201 RESID 148 (D): 1.009 0.050 -0.916 -1.976 0.337 -0.535 RESID 149 (D): 3.350 -0.043 0.600 -0.637 -0.138 -0.059 RESID 150 (T): -4.248 -0.175 0.697 -0.776 0.849 0.142 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 112 Average Difference: 0.349 +/- 3.297 ppm DATA CS_STAT_INFO HA RMS: 17.746 ppm Count: 94 Average Difference: -2.062 +/- 17.720 ppm DATA CS_STAT_INFO C RMS: 1.213 ppm Count: 104 Average Difference: 0.003 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 4.443 ppm Count: 136 Average Difference: 0.109 +/- 4.458 ppm DATA CS_STAT_INFO CB RMS: 1.843 ppm Count: 125 Average Difference: -0.220 +/- 1.837 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 112 Average Difference: 0.019 +/- 0.536 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.293 0.001 RESID 6 (K): C 176.970 176.970 179.198 -2.228 RESID 6 (K): CA 58.370 58.370 59.424 -1.054 RESID 6 (K): CB 32.480 32.480 32.318 0.162 RESID 7 (R): N 119.704 119.704 120.464 -0.760 RESID 7 (R): HA 4.198 4.198 4.124 0.074 RESID 7 (R): C 178.270 178.270 178.622 -0.352 RESID 7 (R): CA 59.030 59.030 58.569 0.461 RESID 7 (R): CB 28.560 28.560 29.504 -0.944 RESID 7 (R): H 8.599 8.599 8.170 0.429 RESID 8 (L): N 119.704 119.704 119.758 -0.054 RESID 8 (L): HA 4.090 4.090 4.092 -0.002 RESID 8 (L): C 178.980 178.980 179.606 -0.626 RESID 8 (L): CA 58.290 58.290 57.709 0.581 RESID 8 (L): CB 42.060 42.060 41.438 0.622 RESID 8 (L): H 8.599 8.599 8.119 0.480 RESID 9 (Q): N 117.512 117.512 119.079 -1.567 RESID 9 (Q): HA 4.037 4.037 4.019 0.018 RESID 9 (Q): C 178.610 178.610 178.592 0.018 RESID 9 (Q): CA 59.310 59.310 59.459 -0.149 RESID 9 (Q): CB 28.480 28.480 28.494 -0.014 RESID 9 (Q): H 8.066 8.066 8.372 -0.306 RESID 10 (K): N 119.556 119.556 120.191 -0.635 RESID 10 (K): HA 4.080 4.080 3.984 0.096 RESID 10 (K): C 180.040 180.040 179.243 0.797 RESID 10 (K): CA 59.680 59.680 59.862 -0.182 RESID 10 (K): CB 32.460 32.460 32.322 0.138 RESID 10 (K): H 7.678 7.678 8.334 -0.656 RESID 11 (E): N 120.347 120.347 120.131 0.216 RESID 11 (E): HA 4.176 4.176 4.126 0.050 RESID 11 (E): C 178.770 178.770 178.997 -0.227 RESID 11 (E): CA 61.040 61.040 59.506 1.534 RESID 11 (E): CB 30.660 30.660 29.817 0.843 RESID 11 (E): H 8.533 8.533 8.141 0.392 RESID 12 (L): N 123.285 123.285 120.706 2.579 RESID 12 (L): C 178.570 178.570 178.997 -0.427 RESID 12 (L): CA 58.120 58.120 57.913 0.207 RESID 12 (L): CB 41.080 41.080 41.588 -0.508 RESID 12 (L): H 8.685 8.685 8.348 0.337 RESID 13 (L): N 118.881 118.881 119.348 -0.467 RESID 13 (L): HA 3.997 3.997 4.201 -0.204 RESID 13 (L): C 179.260 179.260 179.377 -0.117 RESID 13 (L): CA 57.900 57.900 57.633 0.267 RESID 13 (L): CB 41.890 41.890 41.474 0.416 RESID 13 (L): H 7.588 7.588 8.100 -0.512 RESID 14 (A): N 120.667 120.667 122.557 -1.890 RESID 14 (A): HA 4.190 4.190 4.019 0.171 RESID 14 (A): C 176.270 176.270 179.757 -3.487 RESID 14 (A): CA 55.190 55.190 55.229 -0.039 RESID 14 (A): CB 18.030 18.030 18.229 -0.199 RESID 14 (A): H 7.617 7.617 8.163 -0.546 RESID 15 (L): N 119.965 119.965 117.749 2.216 RESID 15 (L): CA 57.450 57.450 57.160 0.290 RESID 15 (L): CB 42.260 42.260 41.844 0.416 RESID 15 (L): H 7.726 7.726 8.184 -0.458 RESID 16 (Q): N 115.381 115.381 116.601 -1.220 RESID 16 (Q): HA 3.978 3.978 4.041 -0.063 RESID 16 (Q): C 177.950 177.950 177.776 0.174 RESID 16 (Q): CA 58.460 58.460 58.095 0.365 RESID 16 (Q): CB 29.790 29.790 29.028 0.762 RESID 16 (Q): H 8.028 8.028 8.014 0.014 RESID 17 (N): N 114.975 114.975 116.512 -1.537 RESID 17 (N): HA 4.630 4.630 4.656 -0.026 RESID 17 (N): C 175.303 175.303 175.058 0.245 RESID 17 (N): CA 54.880 54.880 54.895 -0.015 RESID 17 (N): CB 39.850 39.850 39.240 0.609 RESID 17 (N): H 8.136 8.136 7.958 0.178 RESID 18 (D): N 119.698 119.698 118.178 1.520 RESID 18 (D): CA 52.460 52.460 51.633 0.827 RESID 18 (D): CB 41.510 41.510 42.347 -0.837 RESID 18 (D): H 8.218 8.218 8.166 0.052 RESID 21 (P): HA 4.315 4.315 4.340 -0.025 RESID 21 (P): C 177.867 177.867 177.917 -0.050 RESID 21 (P): CA 63.820 63.820 63.982 -0.162 RESID 21 (P): CB 31.570 31.570 31.914 -0.344 RESID 22 (G): N 111.293 111.293 111.766 -0.473 RESID 22 (G): C 174.342 174.342 173.831 0.511 RESID 22 (G): CA 45.990 45.990 45.298 0.692 RESID 22 (G): H 8.506 8.506 8.715 -0.209 RESID 23 (M): N 118.966 118.966 117.775 1.191 RESID 23 (M): HA 5.699 5.699 5.539 0.160 RESID 23 (M): C 175.386 175.386 174.836 0.550 RESID 23 (M): CA 55.270 55.270 54.834 0.436 RESID 23 (M): CB 35.890 35.890 37.252 -1.362 RESID 23 (M): H 8.017 8.017 8.111 -0.094 RESID 24 (T): N 112.647 112.647 114.401 -1.754 RESID 24 (T): HA 4.596 4.596 4.646 -0.050 RESID 24 (T): C 173.407 173.407 172.350 1.057 RESID 24 (T): CA 60.850 60.850 60.623 0.227 RESID 24 (T): CB 72.360 72.360 71.238 1.122 RESID 24 (T): H 8.565 8.565 8.754 -0.189 RESID 25 (L): N 126.920 126.920 117.116 9.804 RESID 25 (L): HA 4.296 4.296 5.166 -0.870 RESID 25 (L): C 175.624 175.624 174.241 1.383 RESID 25 (L): CA 56.170 56.170 54.044 2.126 RESID 25 (L): CB 42.710 42.710 45.688 -2.978 RESID 25 (L): H 9.189 9.189 8.254 0.935 RESID 26 (N): N 127.108 127.108 115.826 11.282 RESID 26 (N): C 173.783 173.783 173.010 0.773 RESID 26 (N): CA 54.100 54.100 51.826 2.274 RESID 26 (N): CB 40.370 40.370 40.720 -0.350 RESID 26 (N): H 9.000 9.000 9.049 -0.049 RESID 27 (E): N 108.990 108.990 119.039 -10.049 RESID 27 (E): CA 56.610 56.610 54.967 1.643 RESID 27 (E): H 7.631 7.631 8.507 -0.876 RESID 30 (V): C 177.011 177.011 177.443 -0.432 RESID 30 (V): CA 55.230 55.230 65.186 -9.956 RESID 30 (V): CB 30.860 30.860 31.826 -0.966 RESID 31 (Q): N 125.960 125.960 117.857 8.103 RESID 31 (Q): CA 58.430 58.430 58.080 0.350 RESID 31 (Q): CB 29.130 29.130 28.722 0.408 RESID 31 (Q): H 7.880 7.880 7.700 0.180 RESID 34 (I): HA 4.660 4.660 4.730 -0.070 RESID 34 (I): C 178.642 178.642 175.540 3.102 RESID 34 (I): CA 54.970 54.970 61.048 -6.078 RESID 34 (I): CB 42.000 42.000 37.989 4.011 RESID 35 (T): N 110.980 110.980 111.349 -0.369 RESID 35 (T): CA 61.070 61.070 61.115 -0.045 RESID 35 (T): CB 69.090 69.090 70.722 -1.632 RESID 35 (T): H 7.825 7.825 8.083 -0.258 RESID 36 (Q): HA 5.624 5.624 5.274 0.350 RESID 36 (Q): C 174.178 174.178 174.787 -0.609 RESID 36 (Q): CA 55.090 55.090 54.152 0.938 RESID 36 (Q): CB 32.290 32.290 33.473 -1.183 RESID 37 (W): N 123.942 123.942 121.478 2.464 RESID 37 (W): HA 5.576 5.576 5.059 0.517 RESID 37 (W): C 174.959 174.959 175.860 -0.901 RESID 37 (W): CA 53.630 53.630 54.655 -1.025 RESID 37 (W): CB 32.950 32.950 32.412 0.538 RESID 37 (W): H 9.242 9.242 8.859 0.383 RESID 38 (I): N 121.559 121.559 122.088 -0.529 RESID 38 (I): HA 5.279 5.279 4.982 0.297 RESID 38 (I): CA 59.430 59.430 60.660 -1.230 RESID 38 (I): CB 39.240 39.240 39.750 -0.510 RESID 38 (I): H 8.778 8.778 9.160 -0.382 RESID 39 (V): N 128.719 128.719 129.189 -0.470 RESID 39 (V): HA 4.581 4.581 4.630 -0.049 RESID 39 (V): C 175.175 175.175 175.066 0.109 RESID 39 (V): CA 61.250 61.250 60.874 0.376 RESID 39 (V): CB 35.850 35.850 33.852 1.998 RESID 39 (V): H 9.533 9.533 9.283 0.250 RESID 40 (D): N 128.451 128.451 128.773 -0.322 RESID 40 (D): HA 5.218 5.218 5.144 0.074 RESID 40 (D): C 175.157 175.157 175.034 0.123 RESID 40 (D): CA 55.310 55.310 54.316 0.994 RESID 40 (D): CB 42.500 42.500 42.330 0.170 RESID 40 (D): H 9.165 9.165 8.780 0.385 RESID 41 (M): N 120.544 120.544 123.631 -3.087 RESID 41 (M): HA 5.467 5.467 5.029 0.438 RESID 41 (M): C 173.590 173.590 173.927 -0.337 RESID 41 (M): CA 54.610 54.610 54.548 0.062 RESID 41 (M): CB 37.490 37.490 37.467 0.023 RESID 41 (M): H 8.756 8.756 9.304 -0.548 RESID 42 (E): N 125.740 125.740 128.100 -2.360 RESID 42 (E): HA 5.010 5.010 4.954 0.056 RESID 42 (E): C 177.323 177.323 176.863 0.460 RESID 42 (E): CA 54.480 54.480 54.780 -0.300 RESID 42 (E): CB 32.260 32.260 32.667 -0.407 RESID 42 (E): H 8.706 8.706 8.794 -0.088 RESID 43 (G): N 111.314 111.314 113.746 -2.432 RESID 43 (G): C 174.121 174.121 174.241 -0.120 RESID 43 (G): CA 45.390 45.390 45.518 -0.128 RESID 43 (G): H 8.917 8.917 8.813 0.104 RESID 44 (A): N 128.665 128.665 129.002 -0.337 RESID 44 (A): CA 51.060 51.060 50.364 0.696 RESID 44 (A): CB 18.470 18.470 18.802 -0.332 RESID 44 (A): H 8.918 8.918 8.401 0.517 RESID 45 (P): HA 4.300 4.300 4.126 0.174 RESID 45 (P): C 177.598 177.598 177.433 0.165 RESID 45 (P): CA 63.410 63.410 64.616 -1.206 RESID 45 (P): CB 31.790 31.790 31.183 0.607 RESID 46 (G): N 111.319 111.319 113.299 -1.980 RESID 46 (G): C 174.290 174.290 174.699 -0.409 RESID 46 (G): CA 45.910 45.910 45.222 0.688 RESID 46 (G): H 9.449 9.449 9.334 0.115 RESID 47 (T): N 107.981 107.981 111.949 -3.968 RESID 47 (T): HA 4.801 4.801 4.630 0.171 RESID 47 (T): C 176.158 176.158 175.933 0.225 RESID 47 (T): CA 60.380 60.380 59.918 0.462 RESID 47 (T): CB 73.420 73.420 71.240 2.180 RESID 47 (T): H 7.426 7.426 7.531 -0.105 RESID 48 (L): N 119.132 119.132 120.176 -1.044 RESID 48 (L): HA 4.057 4.057 4.159 -0.102 RESID 48 (L): C 175.907 175.907 176.933 -1.026 RESID 48 (L): CA 56.490 56.490 55.649 0.841 RESID 48 (L): CB 41.620 41.620 41.493 0.127 RESID 48 (L): H 8.966 8.966 8.826 0.140 RESID 49 (Y): N 113.649 113.649 114.364 -0.715 RESID 49 (Y): HA 4.825 4.825 4.755 0.070 RESID 49 (Y): C 174.634 174.634 175.196 -0.562 RESID 49 (Y): CA 56.110 56.110 56.899 -0.789 RESID 49 (Y): CB 38.390 38.390 39.511 -1.121 RESID 49 (Y): H 7.205 7.205 7.581 -0.376 RESID 50 (E): N 122.006 122.006 121.708 0.298 RESID 50 (E): HA 3.477 3.477 4.010 -0.533 RESID 50 (E): C 177.182 177.182 177.836 -0.654 RESID 50 (E): CA 58.100 58.100 58.183 -0.083 RESID 50 (E): CB 30.040 30.040 29.262 0.778 RESID 50 (E): H 6.934 6.934 7.516 -0.582 RESID 51 (G): N 115.165 115.165 115.888 -0.723 RESID 51 (G): C 173.997 173.997 174.253 -0.256 RESID 51 (G): CA 45.500 45.500 44.965 0.535 RESID 51 (G): H 8.752 8.752 8.705 0.047 RESID 52 (E): N 120.251 120.251 121.445 -1.194 RESID 52 (E): HA 3.970 3.970 4.303 -0.333 RESID 52 (E): CA 56.440 56.440 55.368 1.072 RESID 52 (E): CB 32.700 32.700 31.040 1.660 RESID 52 (E): H 7.900 7.900 7.920 -0.020 RESID 53 (K): N 120.435 120.435 122.530 -2.095 RESID 53 (K): HA 4.686 4.686 5.062 -0.376 RESID 53 (K): C 175.285 175.285 175.566 -0.281 RESID 53 (K): CA 55.380 55.380 55.279 0.102 RESID 53 (K): CB 34.060 34.060 34.397 -0.336 RESID 53 (K): H 8.046 8.046 8.227 -0.181 RESID 54 (F): N 122.724 122.724 123.801 -1.077 RESID 54 (F): HA 5.520 5.520 4.922 0.598 RESID 54 (F): C 175.151 175.151 174.220 0.931 RESID 54 (F): CA 54.690 54.690 56.441 -1.751 RESID 54 (F): CB 43.600 43.600 42.663 0.936 RESID 54 (F): H 9.082 9.082 8.799 0.283 RESID 55 (Q): N 121.971 121.971 118.380 3.591 RESID 55 (Q): HA 5.351 5.351 5.553 -0.202 RESID 55 (Q): C 173.802 173.802 174.851 -1.049 RESID 55 (Q): CA 56.200 56.200 54.622 1.578 RESID 55 (Q): CB 34.320 34.320 33.400 0.920 RESID 55 (Q): H 10.001 10.001 8.845 1.156 RESID 56 (L): N 124.898 124.898 122.447 2.451 RESID 56 (L): HA 4.692 4.692 5.181 -0.489 RESID 56 (L): C 174.265 174.265 175.643 -1.378 RESID 56 (L): CA 53.420 53.420 53.338 0.082 RESID 56 (L): CB 46.690 46.690 45.039 1.651 RESID 56 (L): H 9.573 9.573 9.127 0.447 RESID 57 (L): N 124.234 124.234 121.092 3.142 RESID 57 (L): HA 5.170 5.170 5.372 -0.202 RESID 57 (L): C 174.551 174.551 175.650 -1.099 RESID 57 (L): CA 53.670 53.670 53.313 0.357 RESID 57 (L): CB 45.520 45.520 44.235 1.285 RESID 57 (L): H 8.890 8.890 8.921 -0.031 RESID 58 (F): N 124.003 124.003 121.585 2.418 RESID 58 (F): HA 4.750 4.750 4.847 -0.097 RESID 58 (F): C 174.407 174.407 174.210 0.197 RESID 58 (F): CA 56.000 56.000 55.936 0.064 RESID 58 (F): CB 42.940 42.940 40.001 2.939 RESID 58 (F): H 9.134 9.134 8.888 0.246 RESID 59 (K): N 120.089 120.089 123.938 -3.849 RESID 59 (K): HA 4.883 4.883 4.786 0.097 RESID 59 (K): C 175.192 175.192 174.869 0.323 RESID 59 (K): CA 54.820 54.820 54.762 0.058 RESID 59 (K): CB 35.530 35.530 34.431 1.099 RESID 59 (K): H 8.732 8.732 8.321 0.411 RESID 60 (F): N 123.988 123.988 125.566 -1.578 RESID 60 (F): HA 4.304 4.304 4.462 -0.158 RESID 60 (F): C 174.636 174.636 175.210 -0.574 RESID 60 (F): CA 57.250 57.250 56.672 0.578 RESID 60 (F): CB 41.160 41.160 40.112 1.048 RESID 60 (F): H 8.649 8.649 8.551 0.098 RESID 61 (S): N 117.599 117.599 117.605 -0.006 RESID 61 (S): C 174.771 174.771 176.269 -1.498 RESID 61 (S): CA 57.130 57.130 57.096 0.034 RESID 61 (S): CB 66.030 66.030 64.242 1.788 RESID 61 (S): H 8.066 8.066 8.687 -0.621 RESID 62 (S): N 119.994 119.994 122.442 -2.448 RESID 62 (S): CA 61.650 61.650 60.517 1.133 RESID 62 (S): H 8.265 8.265 8.954 -0.689 RESID 63 (R): HA 4.450 4.450 4.465 -0.015 RESID 63 (R): C 175.086 175.086 176.395 -1.309 RESID 63 (R): CA 57.670 57.670 55.153 2.517 RESID 63 (R): CB 30.050 30.050 30.845 -0.795 RESID 64 (Y): N 120.957 120.957 124.738 -3.781 RESID 64 (Y): CA 59.680 59.680 58.477 1.203 RESID 64 (Y): CB 38.720 38.720 39.690 -0.970 RESID 64 (Y): H 7.471 7.471 7.904 -0.433 RESID 65 (P): HA 3.670 3.670 3.884 -0.214 RESID 65 (P): C 174.345 174.345 176.886 -2.541 RESID 65 (P): CA 63.460 63.460 62.579 0.881 RESID 65 (P): CB 33.370 33.370 30.870 2.500 RESID 66 (F): N 126.070 126.070 122.093 3.977 RESID 66 (F): HA 4.243 4.243 4.298 -0.055 RESID 66 (F): C 175.867 175.867 174.934 0.933 RESID 66 (F): CA 61.080 61.080 60.909 0.171 RESID 66 (F): CB 38.010 38.010 39.233 -1.223 RESID 66 (F): H 8.630 8.630 8.251 0.379 RESID 67 (D): N 118.021 118.021 118.090 -0.069 RESID 67 (D): HA 3.959 3.959 4.763 -0.804 RESID 67 (D): CA 5.630 5.630 53.425 -47.795 RESID 67 (D): CB 34.840 34.840 41.873 -7.033 RESID 67 (D): H 7.126 7.126 8.228 -1.102 RESID 68 (S): N 120.730 120.730 115.004 5.726 RESID 68 (S): CA 55.750 55.750 55.133 0.617 RESID 68 (S): CB 61.900 61.900 62.748 -0.848 RESID 68 (S): H 8.091 8.091 7.868 0.223 RESID 69 (P): HA 4.356 4.356 4.381 -0.025 RESID 69 (P): CA 62.080 62.080 62.240 -0.160 RESID 69 (P): CB 32.710 32.710 32.698 0.012 RESID 70 (Q): N 119.493 119.493 121.114 -1.621 RESID 70 (Q): CA 55.070 55.070 55.090 -0.020 RESID 70 (Q): CB 30.490 30.490 28.870 1.620 RESID 70 (Q): H 8.049 8.049 8.130 -0.081 RESID 71 (V): HA 4.400 4.400 4.747 -0.347 RESID 71 (V): CA 59.810 59.810 59.990 -0.180 RESID 71 (V): CB 32.840 32.840 33.394 -0.554 RESID 72 (M): N 120.767 120.767 121.242 -0.475 RESID 72 (M): HA 4.731 4.731 5.042 -0.311 RESID 72 (M): C 174.779 174.779 174.140 0.639 RESID 72 (M): CA 54.390 54.390 54.120 0.270 RESID 72 (M): CB 36.140 36.140 36.992 -0.852 RESID 72 (M): H 8.245 8.245 8.191 0.054 RESID 73 (F): N 120.458 120.458 119.627 0.831 RESID 73 (F): HA 5.214 5.214 5.649 -0.435 RESID 73 (F): C 175.404 175.404 176.719 -1.315 RESID 73 (F): CA 59.580 59.580 58.294 1.286 RESID 73 (F): CB 40.620 40.620 40.284 0.336 RESID 73 (F): H 9.193 9.193 8.835 0.358 RESID 74 (T): N 113.842 113.842 115.664 -1.822 RESID 74 (T): HA 4.777 4.777 4.642 0.135 RESID 74 (T): C 173.551 173.551 173.868 -0.317 RESID 74 (T): CA 59.580 59.580 60.901 -1.321 RESID 74 (T): CB 71.300 71.300 70.946 0.354 RESID 74 (T): H 8.894 8.894 8.992 -0.098 RESID 75 (G): N 109.259 109.259 112.505 -3.246 RESID 75 (G): C 173.980 173.980 173.884 0.096 RESID 75 (G): CA 44.710 44.710 44.786 -0.076 RESID 75 (G): H 8.058 8.058 8.084 -0.026 RESID 76 (E): N 116.661 116.661 119.986 -3.325 RESID 76 (E): HA 4.141 4.141 4.333 -0.192 RESID 76 (E): C 176.624 176.624 175.876 0.748 RESID 76 (E): CA 58.040 58.040 56.511 1.529 RESID 76 (E): CB 30.910 30.910 30.065 0.845 RESID 76 (E): H 8.356 8.356 8.405 -0.049 RESID 77 (N): N 118.469 118.469 118.513 -0.044 RESID 77 (N): HA 5.110 5.110 4.898 0.212 RESID 77 (N): C 176.525 176.525 173.415 3.110 RESID 77 (N): CA 52.240 52.240 52.504 -0.264 RESID 77 (N): CB 39.710 39.710 38.864 0.846 RESID 77 (N): H 8.614 8.614 8.127 0.487 RESID 78 (I): N 117.605 117.605 125.169 -7.564 RESID 78 (I): CA 59.390 59.390 56.350 3.040 RESID 78 (I): CB 41.640 41.640 37.891 3.749 RESID 78 (I): H 7.736 7.736 8.287 -0.551 RESID 79 (P): C 176.134 176.134 175.977 0.157 RESID 79 (P): CA 62.830 62.830 61.965 0.866 RESID 79 (P): CB 31.160 31.160 31.954 -0.794 RESID 80 (V): N 123.378 123.378 121.533 1.845 RESID 80 (V): CA 62.830 62.830 62.261 0.569 RESID 80 (V): CB 29.920 29.920 32.185 -2.265 RESID 80 (V): H 8.297 8.297 8.365 -0.068 RESID 82 (P): C 176.169 176.169 176.413 -0.244 RESID 82 (P): CA 64.710 64.710 64.673 0.037 RESID 82 (P): CB 31.670 31.670 31.761 -0.091 RESID 83 (H): N 121.199 121.199 114.089 7.110 RESID 83 (H): HA 4.841 4.841 4.661 0.180 RESID 83 (H): C 173.457 173.457 173.986 -0.529 RESID 83 (H): CA 54.680 54.680 55.901 -1.221 RESID 83 (H): CB 31.230 31.230 30.075 1.155 RESID 83 (H): H 10.996 10.996 8.645 2.351 RESID 84 (V): N 121.050 121.050 120.269 0.781 RESID 84 (V): HA 4.777 4.777 4.729 0.048 RESID 84 (V): C 175.155 175.155 174.704 0.451 RESID 84 (V): CA 61.100 61.100 60.796 0.304 RESID 84 (V): CB 34.110 34.110 34.265 -0.155 RESID 84 (V): H 8.058 8.058 7.716 0.342 RESID 85 (Y): N 126.195 126.195 125.600 0.595 RESID 85 (Y): HA 4.685 4.685 4.574 0.111 RESID 85 (Y): C 179.268 179.268 177.537 1.731 RESID 85 (Y): CA 59.390 59.390 58.529 0.861 RESID 85 (Y): CB 41.270 41.270 39.641 1.629 RESID 85 (Y): H 9.136 9.136 8.917 0.219 RESID 86 (S): N 115.546 115.546 116.734 -1.188 RESID 86 (S): HA 3.935 3.935 4.218 -0.283 RESID 86 (S): C 174.309 174.309 174.640 -0.331 RESID 86 (S): CA 61.890 61.890 60.332 1.558 RESID 86 (S): CB 62.230 62.230 63.093 -0.863 RESID 86 (S): H 10.052 10.052 8.765 1.287 RESID 87 (N): N 116.470 116.470 117.196 -0.726 RESID 87 (N): C 175.624 175.624 175.887 -0.263 RESID 87 (N): CA 52.340 52.340 53.151 -0.811 RESID 87 (N): CB 37.490 37.490 38.411 -0.921 RESID 87 (N): H 7.331 7.331 8.210 -0.879 RESID 88 (G): N 108.412 108.412 107.266 1.146 RESID 88 (G): C 174.247 174.247 173.792 0.455 RESID 88 (G): CA 45.910 45.910 45.189 0.721 RESID 88 (G): H 8.737 8.737 8.213 0.524 RESID 89 (H): N 119.508 119.508 123.484 -3.976 RESID 89 (H): CA 56.300 56.300 57.075 -0.775 RESID 89 (H): CB 31.860 31.860 29.953 1.907 RESID 89 (H): H 7.494 7.494 8.332 -0.838 RESID 90 (I): HA 4.414 4.414 4.140 0.274 RESID 90 (I): C 174.510 174.510 175.839 -1.329 RESID 90 (I): CA 58.320 58.320 59.842 -1.522 RESID 90 (I): CB 39.280 39.280 36.360 2.920 RESID 91 (C): N 123.587 123.587 128.982 -5.395 RESID 91 (C): CA 63.580 63.580 57.371 6.209 RESID 91 (C): CB 33.390 33.390 26.886 6.504 RESID 91 (C): H 7.304 7.304 8.765 -1.461 RESID 92 (L): HA 4.670 4.670 4.760 -0.090 RESID 92 (L): C 175.822 175.822 178.364 -2.542 RESID 92 (L): CA 59.460 59.460 52.971 6.489 RESID 92 (L): CB 41.420 41.420 44.996 -3.576 RESID 93 (S): N 111.707 111.707 119.111 -7.404 RESID 93 (S): HA 4.331 4.331 4.239 0.092 RESID 93 (S): C 177.433 177.433 176.499 0.934 RESID 93 (S): CA 62.150 62.150 60.819 1.331 RESID 93 (S): H 9.037 9.037 8.735 0.302 RESID 94 (I): N 118.993 118.993 115.369 3.624 RESID 94 (I): HA 173.538 173.538 3.953 169.585 RESID 94 (I): CA 64.310 64.310 63.392 0.918 RESID 94 (I): CB 37.900 37.900 37.399 0.501 RESID 94 (I): H 7.859 7.859 8.018 -0.159 RESID 95 (L): N 113.763 113.763 118.453 -4.690 RESID 95 (L): HA 4.652 4.652 4.474 0.178 RESID 95 (L): C 178.458 178.458 177.542 0.916 RESID 95 (L): CA 55.330 55.330 55.624 -0.294 RESID 95 (L): CB 42.080 42.080 41.855 0.225 RESID 95 (L): H 7.351 7.351 7.853 -0.502 RESID 96 (T): N 109.929 109.929 111.627 -1.698 RESID 96 (T): HA 4.338 4.338 4.533 -0.195 RESID 96 (T): C 175.947 175.947 176.452 -0.505 RESID 96 (T): CA 60.960 60.960 63.053 -2.093 RESID 96 (T): CB 69.280 69.280 69.178 0.102 RESID 96 (T): H 7.794 7.794 7.943 -0.149 RESID 97 (E): N 123.314 123.314 121.160 2.154 RESID 97 (E): HA 4.317 4.317 4.228 0.089 RESID 97 (E): C 176.907 176.907 176.942 -0.035 RESID 97 (E): CA 58.680 58.680 58.980 -0.299 RESID 97 (E): CB 30.790 30.790 29.509 1.281 RESID 97 (E): H 8.913 8.913 8.664 0.249 RESID 98 (D): N 116.420 116.420 116.658 -0.238 RESID 98 (D): CA 54.190 54.190 53.833 0.357 RESID 98 (D): CB 41.500 41.500 41.096 0.404 RESID 98 (D): H 8.124 8.124 8.149 -0.025 RESID 99 (W): HA 4.420 4.420 4.565 -0.145 RESID 99 (W): C 176.495 176.495 175.002 1.493 RESID 99 (W): CA 59.430 59.430 58.792 0.638 RESID 99 (W): CB 29.580 29.580 30.062 -0.482 RESID 100 (S): N 120.993 120.993 119.986 1.007 RESID 100 (S): CA 55.370 55.370 54.634 0.736 RESID 100 (S): CB 64.860 64.860 64.382 0.478 RESID 100 (S): H 5.703 5.703 6.940 -1.237 RESID 101 (P): HA 4.193 4.193 4.194 -0.001 RESID 101 (P): C 175.227 175.227 176.776 -1.549 RESID 101 (P): CA 63.700 63.700 64.224 -0.524 RESID 101 (P): CB 31.420 31.420 31.668 -0.248 RESID 102 (A): N 118.668 118.668 121.249 -2.581 RESID 102 (A): HA 4.094 4.094 4.160 -0.066 RESID 102 (A): C 178.797 178.797 177.239 1.558 RESID 102 (A): CA 52.830 52.830 52.602 0.228 RESID 102 (A): CB 19.010 19.010 18.903 0.107 RESID 102 (A): H 7.290 7.290 7.356 -0.066 RESID 103 (L): N 119.365 119.365 118.027 1.338 RESID 103 (L): CA 54.210 54.210 53.726 0.484 RESID 103 (L): CB 41.710 41.710 43.011 -1.301 RESID 103 (L): H 7.263 7.263 7.218 0.045 RESID 104 (S): HA 4.381 4.381 5.351 -0.970 RESID 104 (S): C 175.278 175.278 175.673 -0.395 RESID 104 (S): CA 56.500 56.500 55.896 0.604 RESID 104 (S): CB 66.770 66.770 65.993 0.777 RESID 105 (V): N 123.025 123.025 125.736 -2.711 RESID 105 (V): HA 3.612 3.612 3.662 -0.050 RESID 105 (V): C 179.053 179.053 176.976 2.077 RESID 105 (V): CA 68.070 68.070 67.233 0.837 RESID 105 (V): CB 31.620 31.620 31.797 -0.177 RESID 105 (V): H 9.841 9.841 9.386 0.455 RESID 106 (Q): N 121.218 121.218 119.581 1.637 RESID 106 (Q): HA 3.855 3.855 3.990 -0.135 RESID 106 (Q): C 177.698 177.698 177.925 -0.227 RESID 106 (Q): CA 61.130 61.130 60.111 1.019 RESID 106 (Q): CB 28.230 28.230 28.443 -0.213 RESID 106 (Q): H 9.109 9.109 8.073 1.036 RESID 107 (S): N 115.531 115.531 113.673 1.858 RESID 107 (S): C 177.828 177.828 176.488 1.340 RESID 107 (S): CA 62.500 62.500 61.535 0.966 RESID 107 (S): CB 62.670 62.670 62.258 0.412 RESID 107 (S): H 8.209 8.209 7.578 0.631 RESID 108 (V): N 123.756 123.756 123.178 0.578 RESID 108 (V): HA 3.661 3.661 3.783 -0.122 RESID 108 (V): C 178.087 178.087 178.030 0.057 RESID 108 (V): CA 66.970 66.970 66.873 0.097 RESID 108 (V): CB 31.710 31.710 31.836 -0.126 RESID 108 (V): H 8.256 8.256 8.256 -0.000 RESID 109 (C): N 118.175 118.175 118.477 -0.302 RESID 109 (C): HA 3.935 3.935 4.148 -0.213 RESID 109 (C): C 176.918 176.918 176.780 0.138 RESID 109 (C): CA 65.890 65.890 64.799 1.091 RESID 109 (C): CB 27.800 27.800 26.702 1.098 RESID 109 (C): H 8.781 8.781 8.371 0.410 RESID 110 (L): N 118.491 118.491 120.613 -2.122 RESID 110 (L): HA 4.110 4.110 3.888 0.222 RESID 110 (L): C 180.150 180.150 179.073 1.077 RESID 110 (L): CA 58.480 58.480 58.432 0.048 RESID 110 (L): CB 41.010 41.010 41.477 -0.467 RESID 110 (L): H 8.543 8.543 8.566 -0.023 RESID 111 (S): N 117.917 117.917 115.846 2.071 RESID 111 (S): C 177.009 177.009 176.686 0.323 RESID 111 (S): CA 63.050 63.050 62.606 0.444 RESID 111 (S): CB 62.980 62.980 62.770 0.210 RESID 111 (S): H 8.181 8.181 8.026 0.155 RESID 112 (I): N 124.764 124.764 122.576 2.188 RESID 112 (I): HA 3.673 3.673 3.581 0.092 RESID 112 (I): C 177.441 177.441 177.488 -0.047 RESID 112 (I): CA 65.430 65.430 65.789 -0.359 RESID 112 (I): CB 37.950 37.950 37.954 -0.004 RESID 112 (I): H 8.249 8.249 8.242 0.007 RESID 113 (I): N 121.123 121.123 120.567 0.556 RESID 113 (I): HA 3.596 3.596 3.680 -0.084 RESID 113 (I): C 179.525 179.525 177.435 2.090 RESID 113 (I): CA 66.260 66.260 64.240 2.020 RESID 113 (I): CB 38.780 38.780 37.976 0.804 RESID 113 (I): H 8.415 8.415 8.193 0.222 RESID 114 (S): N 115.247 115.247 116.749 -1.502 RESID 114 (S): HA 4.300 4.300 4.184 0.116 RESID 114 (S): C 176.915 176.915 176.689 0.226 RESID 114 (S): CA 61.510 61.510 62.121 -0.611 RESID 114 (S): CB 62.990 62.990 62.987 0.003 RESID 114 (S): H 8.241 8.241 8.187 0.054 RESID 115 (M): N 122.921 122.921 122.155 0.766 RESID 115 (M): C 179.552 179.552 178.578 0.974 RESID 115 (M): CA 59.030 59.030 56.815 2.215 RESID 115 (M): CB 33.040 33.040 31.732 1.308 RESID 115 (M): H 8.216 8.216 8.212 0.004 RESID 116 (L): N 120.553 120.553 118.759 1.794 RESID 116 (L): HA 4.077 4.077 3.834 0.243 RESID 116 (L): C 179.264 179.264 179.361 -0.097 RESID 116 (L): CA 58.770 58.770 56.921 1.849 RESID 116 (L): CB 40.630 40.630 41.188 -0.558 RESID 116 (L): H 7.981 7.981 8.041 -0.060 RESID 117 (S): N 114.100 114.100 111.100 3.000 RESID 117 (S): HA 4.342 4.342 4.303 0.039 RESID 117 (S): C 175.042 175.042 174.556 0.486 RESID 117 (S): CA 61.700 61.700 60.366 1.334 RESID 117 (S): CB 63.120 63.120 64.041 -0.921 RESID 117 (S): H 8.467 8.467 7.923 0.544 RESID 118 (S): N 113.628 113.628 115.245 -1.617 RESID 118 (S): HA 4.485 4.485 4.523 -0.038 RESID 118 (S): C 174.142 174.142 173.417 0.725 RESID 118 (S): CA 59.000 59.000 58.210 0.790 RESID 118 (S): CB 64.040 64.040 64.410 -0.370 RESID 118 (S): H 8.037 8.037 7.705 0.332 RESID 119 (C): N 122.293 122.293 127.441 -5.148 RESID 119 (C): CA 59.190 59.190 60.606 -1.416 RESID 119 (C): CB 28.270 28.270 28.205 0.065 RESID 119 (C): H 7.250 7.250 8.850 -1.600 RESID 120 (K): HA 4.540 4.540 4.456 0.084 RESID 120 (K): C 176.345 176.345 176.487 -0.142 RESID 120 (K): CA 65.050 65.050 55.566 9.484 RESID 120 (K): CB 33.550 33.550 31.568 1.982 RESID 121 (E): N 120.936 120.936 121.665 -0.729 RESID 121 (E): HA 4.229 4.229 4.433 -0.204 RESID 121 (E): C 174.053 174.053 175.980 -1.927 RESID 121 (E): CA 56.190 56.190 56.373 -0.183 RESID 121 (E): CB 32.690 32.690 30.415 2.275 RESID 121 (E): H 7.700 7.700 7.635 0.065 RESID 122 (K): N 127.472 127.472 122.381 5.091 RESID 122 (K): HA 3.862 3.862 4.302 -0.440 RESID 122 (K): C 174.440 174.440 176.395 -1.955 RESID 122 (K): CA 58.280 58.280 56.697 1.583 RESID 122 (K): CB 32.410 32.410 33.205 -0.795 RESID 122 (K): H 8.890 8.890 8.443 0.447 RESID 123 (R): N 123.268 123.268 119.163 4.105 RESID 123 (R): HA 4.270 4.270 4.556 -0.286 RESID 123 (R): C 172.653 172.653 175.023 -2.370 RESID 123 (R): CA 54.580 54.580 55.522 -0.942 RESID 123 (R): CB 32.230 32.230 31.810 0.420 RESID 123 (R): H 6.841 6.841 8.301 -1.460 RESID 124 (R): N 116.787 116.787 120.712 -3.925 RESID 124 (R): CA 54.710 54.710 54.075 0.635 RESID 124 (R): CB 29.080 29.080 29.753 -0.673 RESID 124 (R): H 8.044 8.044 8.334 -0.290 RESID 126 (P): CA 64.800 64.800 63.671 1.129 RESID 126 (P): CB 31.780 31.780 32.249 -0.469 RESID 127 (D): N 115.165 115.165 120.574 -5.409 RESID 127 (D): HA 5.124 5.124 4.733 0.391 RESID 127 (D): C 172.871 172.871 176.639 -3.768 RESID 127 (D): CA 52.670 52.670 53.131 -0.461 RESID 127 (D): CB 39.140 39.140 40.095 -0.955 RESID 127 (D): H 8.711 8.711 8.343 0.368 RESID 128 (N): N 127.858 127.858 124.006 3.852 RESID 128 (N): CA 56.480 56.480 55.204 1.276 RESID 128 (N): CB 38.560 38.560 38.687 -0.127 RESID 128 (N): H 8.502 8.502 8.435 0.067 RESID 129 (S): C 176.346 176.346 176.268 0.078 RESID 129 (S): CA 62.330 62.330 61.455 0.875 RESID 130 (F): N 121.897 121.897 124.839 -2.942 RESID 130 (F): HA 4.120 4.120 4.194 -0.074 RESID 130 (F): C 177.740 177.740 177.026 0.714 RESID 130 (F): CA 60.960 60.960 61.855 -0.895 RESID 130 (F): CB 39.760 39.760 39.019 0.741 RESID 130 (F): H 8.022 8.022 8.572 -0.550 RESID 131 (Y): N 122.173 122.173 120.887 1.286 RESID 131 (Y): HA 3.746 3.746 4.025 -0.279 RESID 131 (Y): C 178.140 178.140 176.822 1.318 RESID 131 (Y): CA 62.290 62.290 61.605 0.685 RESID 131 (Y): CB 39.540 39.540 38.461 1.079 RESID 131 (Y): H 8.871 8.871 7.988 0.883 RESID 132 (V): N 116.993 116.993 116.485 0.508 RESID 132 (V): C 178.082 178.082 178.752 -0.670 RESID 132 (V): CA 66.330 66.330 65.839 0.491 RESID 132 (V): CB 31.450 31.450 31.607 -0.157 RESID 132 (V): H 8.551 8.551 7.864 0.687 RESID 133 (R): N 118.860 118.860 119.796 -0.936 RESID 133 (R): CA 58.980 58.980 59.031 -0.051 RESID 133 (R): CB 30.250 30.250 30.381 -0.131 RESID 133 (R): H 7.545 7.545 8.434 -0.889 RESID 134 (T): CA 62.280 62.280 60.387 1.893 RESID 134 (T): CB 69.790 69.790 68.257 1.533 RESID 135 (C): N 125.959 125.959 123.366 2.593 RESID 135 (C): CA 59.760 59.760 60.109 -0.349 RESID 135 (C): CB 39.010 39.010 27.780 11.230 RESID 135 (C): H 7.881 7.881 7.293 0.588 RESID 136 (N): HA 4.010 4.010 4.703 -0.693 RESID 136 (N): C 177.768 177.768 175.459 2.309 RESID 136 (N): CA 54.160 54.160 53.125 1.035 RESID 136 (N): CB 38.470 38.470 38.795 -0.325 RESID 137 (K): N 119.224 119.224 122.942 -3.718 RESID 137 (K): HA 4.196 4.196 4.354 -0.158 RESID 137 (K): C 176.185 176.185 176.578 -0.393 RESID 137 (K): CA 56.980 56.980 55.996 0.984 RESID 137 (K): CB 32.870 32.870 32.181 0.689 RESID 137 (K): H 7.678 7.678 8.435 -0.757 RESID 138 (N): N 117.174 117.174 121.054 -3.880 RESID 138 (N): CA 51.530 51.530 51.238 0.292 RESID 138 (N): CB 38.940 38.940 38.892 0.049 RESID 138 (N): H 7.969 7.969 8.271 -0.302 RESID 139 (P): HA 4.398 4.398 4.216 0.182 RESID 139 (P): C 177.335 177.335 176.125 1.210 RESID 139 (P): CA 63.850 63.850 64.222 -0.373 RESID 139 (P): CB 32.110 32.110 32.526 -0.416 RESID 140 (K): N 118.218 118.218 115.263 2.955 RESID 140 (K): HA 32.650 32.650 3.936 28.714 RESID 140 (K): C 176.564 176.564 175.546 1.018 RESID 140 (K): CA 56.990 56.990 57.006 -0.016 RESID 140 (K): H 8.108 8.108 8.729 -0.621 RESID 141 (K): N 119.276 119.276 116.161 3.115 RESID 141 (K): C 177.924 177.924 175.536 2.388 RESID 141 (K): CA 56.100 56.100 56.772 -0.672 RESID 141 (K): CB 29.780 29.780 31.228 -1.448 RESID 141 (K): H 8.135 8.135 8.574 -0.439 RESID 142 (T): N 115.380 115.380 114.180 1.200 RESID 142 (T): CA 61.850 61.850 63.463 -1.613 RESID 142 (T): CB 69.660 69.660 68.777 0.883 RESID 142 (T): H 8.030 8.030 8.001 0.029 RESID 143 (K): C 178.955 178.955 175.850 3.105 RESID 144 (W): N 120.470 120.470 120.337 0.133 RESID 144 (W): C 176.557 176.557 174.971 1.586 RESID 144 (W): CA 57.870 57.870 55.916 1.954 RESID 144 (W): CB 33.000 33.000 30.358 2.642 RESID 144 (W): H 8.094 8.094 7.404 0.690 RESID 145 (W): N 120.330 120.330 122.896 -2.566 RESID 145 (W): CA 57.120 57.120 56.389 0.730 RESID 145 (W): CB 32.850 32.850 31.165 1.685 RESID 145 (W): H 8.488 8.488 8.161 0.327 RESID 146 (Y): C 174.706 174.706 175.106 -0.400 RESID 146 (Y): CA 57.430 57.430 57.197 0.233 RESID 146 (Y): CB 38.740 38.740 39.910 -1.170 RESID 147 (H): N 121.604 121.604 121.793 -0.189 RESID 147 (H): HA 4.186 4.186 4.882 -0.696 RESID 147 (H): C 176.874 176.874 174.592 2.282 RESID 147 (H): CA 56.240 56.240 55.989 0.251 RESID 147 (H): CB 31.200 31.200 32.597 -1.397 RESID 147 (H): H 7.886 7.886 8.610 -0.724 RESID 148 (D): N 122.629 122.629 122.092 0.537 RESID 148 (D): HA 4.544 4.544 4.782 -0.238 RESID 148 (D): C 175.661 175.661 175.587 0.074 RESID 148 (D): CA 54.180 54.180 54.294 -0.114 RESID 148 (D): CB 41.680 41.680 41.605 0.075 RESID 148 (D): H 8.109 8.109 8.756 -0.647 RESID 149 (D): N 121.321 121.321 121.242 0.079 RESID 149 (D): HA 4.654 4.654 4.660 -0.006 RESID 149 (D): C 176.551 176.551 176.604 -0.053 RESID 149 (D): CA 54.610 54.610 54.263 0.347 RESID 149 (D): CB 41.360 41.360 39.946 1.414 RESID 149 (D): H 8.395 8.395 8.253 0.142 RESID 150 (T): N 113.450 113.450 115.931 -2.481 RESID 150 (T): HA 4.296 4.296 4.423 -0.127 RESID 150 (T): C 173.994 173.994 175.311 -1.317 RESID 150 (T): CA 62.310 62.310 61.350 0.960 RESID 150 (T): CB 69.870 69.870 68.693 1.177 RESID 150 (T): H 8.259 8.259 8.126 0.133 N HA C CA CB H RESID 7 (R): -0.760 0.074 -0.352 0.461 -0.944 0.429 RESID 8 (L): -0.054 -0.002 -0.626 0.581 0.622 0.480 RESID 9 (Q): -1.567 0.018 0.018 -0.149 -0.014 -0.306 RESID 10 (K): -0.635 0.096 0.797 -0.182 0.138 -0.656 RESID 11 (E): 0.216 0.050 -0.227 1.534 0.843 0.392 RESID 12 (L): 2.579 ----- -0.427 0.207 -0.508 0.337 RESID 13 (L): -0.467 -0.204 -0.117 0.267 0.416 -0.512 RESID 14 (A): -1.890 0.171 -3.487 -0.039 -0.199 -0.546 RESID 15 (L): 2.216 ----- ----- 0.290 0.416 -0.458 RESID 16 (Q): -1.220 -0.063 0.174 0.365 0.762 0.014 RESID 17 (N): -1.537 -0.026 0.245 -0.015 0.609 0.178 RESID 18 (D): 1.520 ----- ----- 0.827 -0.837 0.052 RESID 21 (P): ----- -0.025 -0.050 -0.162 -0.344 ----- RESID 22 (G): -0.473 ----- 0.511 0.692 ----- -0.209 RESID 23 (M): 1.191 0.160 0.550 0.436 -1.362 -0.094 RESID 24 (T): -1.754 -0.050 1.057 0.227 1.122 -0.189 RESID 25 (L): 9.804 -0.870 1.383 2.126 -2.978 0.935 RESID 26 (N): 11.282 ----- 0.773 2.274 -0.350 -0.049 RESID 27 (E): -10.049 ----- ----- 1.643 ----- -0.876 RESID 30 (V): ----- ----- -0.432 -9.956 -0.966 ----- RESID 31 (Q): 8.103 ----- ----- 0.350 0.408 0.180 RESID 34 (I): ----- -0.070 3.102 -6.078 4.011 ----- RESID 35 (T): -0.369 ----- ----- -0.045 -1.632 -0.258 RESID 36 (Q): ----- 0.350 -0.609 0.938 -1.183 ----- RESID 37 (W): 2.464 0.517 -0.901 -1.025 0.538 0.383 RESID 38 (I): -0.529 0.297 ----- -1.230 -0.510 -0.382 RESID 39 (V): -0.470 -0.049 0.109 0.376 1.998 0.250 RESID 40 (D): -0.322 0.074 0.123 0.994 0.170 0.385 RESID 41 (M): -3.087 0.438 -0.337 0.062 0.023 -0.548 RESID 42 (E): -2.360 0.056 0.460 -0.300 -0.407 -0.088 RESID 43 (G): -2.432 ----- -0.120 -0.128 ----- 0.104 RESID 44 (A): -0.337 ----- ----- 0.696 -0.332 0.517 RESID 45 (P): ----- 0.174 0.165 -1.206 0.607 ----- RESID 46 (G): -1.980 ----- -0.409 0.688 ----- 0.115 RESID 47 (T): -3.968 0.171 0.225 0.462 2.180 -0.105 RESID 48 (L): -1.044 -0.102 -1.026 0.841 0.127 0.140 RESID 49 (Y): -0.715 0.070 -0.562 -0.789 -1.121 -0.376 RESID 50 (E): 0.298 -0.533 -0.654 -0.083 0.778 -0.582 RESID 51 (G): -0.723 ----- -0.256 0.535 ----- 0.047 RESID 52 (E): -1.194 -0.333 ----- 1.072 1.660 -0.020 RESID 53 (K): -2.095 -0.376 -0.281 0.102 -0.336 -0.181 RESID 54 (F): -1.077 0.598 0.931 -1.751 0.936 0.283 RESID 55 (Q): 3.591 -0.202 -1.049 1.578 0.920 1.156 RESID 56 (L): 2.451 -0.489 -1.378 0.082 1.651 0.447 RESID 57 (L): 3.142 -0.202 -1.099 0.357 1.285 -0.031 RESID 58 (F): 2.418 -0.097 0.197 0.064 2.939 0.246 RESID 59 (K): -3.849 0.097 0.323 0.058 1.099 0.411 RESID 60 (F): -1.578 -0.158 -0.574 0.578 1.048 0.098 RESID 61 (S): -0.006 ----- -1.498 0.034 1.788 -0.621 RESID 62 (S): -2.448 ----- ----- 1.133 ----- -0.689 RESID 63 (R): ----- -0.015 -1.309 2.517 -0.795 ----- RESID 64 (Y): -3.781 ----- ----- 1.203 -0.970 -0.433 RESID 65 (P): ----- -0.214 -2.541 0.881 2.500 ----- RESID 66 (F): 3.977 -0.055 0.933 0.171 -1.223 0.379 RESID 67 (D): -0.069 -0.804 ----- -47.795 -7.033 -1.102 RESID 68 (S): 5.726 ----- ----- 0.617 -0.848 0.223 RESID 69 (P): ----- -0.025 ----- -0.160 0.012 ----- RESID 70 (Q): -1.621 ----- ----- -0.020 1.620 -0.081 RESID 71 (V): ----- -0.347 ----- -0.180 -0.554 ----- RESID 72 (M): -0.475 -0.311 0.639 0.270 -0.852 0.054 RESID 73 (F): 0.831 -0.435 -1.315 1.286 0.336 0.358 RESID 74 (T): -1.822 0.135 -0.317 -1.321 0.354 -0.098 RESID 75 (G): -3.246 ----- 0.096 -0.076 ----- -0.026 RESID 76 (E): -3.325 -0.192 0.748 1.529 0.845 -0.049 RESID 77 (N): -0.044 0.212 3.110 -0.264 0.846 0.487 RESID 78 (I): -7.564 ----- ----- 3.040 3.749 -0.551 RESID 79 (P): ----- ----- 0.157 0.866 -0.794 ----- RESID 80 (V): 1.845 ----- ----- 0.569 -2.265 -0.068 RESID 82 (P): ----- ----- -0.244 0.037 -0.091 ----- RESID 83 (H): 7.110 0.180 -0.529 -1.221 1.155 2.351 RESID 84 (V): 0.781 0.048 0.451 0.304 -0.155 0.342 RESID 85 (Y): 0.595 0.111 1.731 0.861 1.629 0.219 RESID 86 (S): -1.188 -0.283 -0.331 1.558 -0.863 1.287 RESID 87 (N): -0.726 ----- -0.263 -0.811 -0.921 -0.879 RESID 88 (G): 1.146 ----- 0.455 0.721 ----- 0.524 RESID 89 (H): -3.976 ----- ----- -0.775 1.907 -0.838 RESID 90 (I): ----- 0.274 -1.329 -1.522 2.920 ----- RESID 91 (C): -5.395 ----- ----- 6.209 6.504 -1.461 RESID 92 (L): ----- -0.090 -2.542 6.489 -3.576 ----- RESID 93 (S): -7.404 0.092 0.934 1.331 ----- 0.302 RESID 94 (I): 3.624 169.585 ----- 0.918 0.501 -0.159 RESID 95 (L): -4.690 0.178 0.916 -0.294 0.225 -0.502 RESID 96 (T): -1.698 -0.195 -0.505 -2.093 0.102 -0.149 RESID 97 (E): 2.154 0.089 -0.035 -0.299 1.281 0.249 RESID 98 (D): -0.238 ----- ----- 0.357 0.404 -0.025 RESID 99 (W): ----- -0.145 1.493 0.638 -0.482 ----- RESID 100 (S): 1.007 ----- ----- 0.736 0.478 -1.237 RESID 101 (P): ----- -0.001 -1.549 -0.524 -0.248 ----- RESID 102 (A): -2.581 -0.066 1.558 0.228 0.107 -0.066 RESID 103 (L): 1.338 ----- ----- 0.484 -1.301 0.045 RESID 104 (S): ----- -0.970 -0.395 0.604 0.777 ----- RESID 105 (V): -2.711 -0.050 2.077 0.837 -0.177 0.455 RESID 106 (Q): 1.637 -0.135 -0.227 1.019 -0.213 1.036 RESID 107 (S): 1.858 ----- 1.340 0.966 0.412 0.631 RESID 108 (V): 0.578 -0.122 0.057 0.097 -0.126 -0.000 RESID 109 (C): -0.302 -0.213 0.138 1.091 1.098 0.410 RESID 110 (L): -2.122 0.222 1.077 0.048 -0.467 -0.023 RESID 111 (S): 2.071 ----- 0.323 0.444 0.210 0.155 RESID 112 (I): 2.188 0.092 -0.047 -0.359 -0.004 0.007 RESID 113 (I): 0.556 -0.084 2.090 2.020 0.804 0.222 RESID 114 (S): -1.502 0.116 0.226 -0.611 0.003 0.054 RESID 115 (M): 0.766 ----- 0.974 2.215 1.308 0.004 RESID 116 (L): 1.794 0.243 -0.097 1.849 -0.558 -0.060 RESID 117 (S): 3.000 0.039 0.486 1.334 -0.921 0.544 RESID 118 (S): -1.617 -0.038 0.725 0.790 -0.370 0.332 RESID 119 (C): -5.148 ----- ----- -1.416 0.065 -1.600 RESID 120 (K): ----- 0.084 -0.142 9.484 1.982 ----- RESID 121 (E): -0.729 -0.204 -1.927 -0.183 2.275 0.065 RESID 122 (K): 5.091 -0.440 -1.955 1.583 -0.795 0.447 RESID 123 (R): 4.105 -0.286 -2.370 -0.942 0.420 -1.460 RESID 124 (R): -3.925 ----- ----- 0.635 -0.673 -0.290 RESID 126 (P): ----- ----- ----- 1.129 -0.469 ----- RESID 127 (D): -5.409 0.391 -3.768 -0.461 -0.955 0.368 RESID 128 (N): 3.852 ----- ----- 1.276 -0.127 0.067 RESID 129 (S): ----- ----- 0.078 0.875 ----- ----- RESID 130 (F): -2.942 -0.074 0.714 -0.895 0.741 -0.550 RESID 131 (Y): 1.286 -0.279 1.318 0.685 1.079 0.883 RESID 132 (V): 0.508 ----- -0.670 0.491 -0.157 0.687 RESID 133 (R): -0.936 ----- ----- -0.051 -0.131 -0.889 RESID 134 (T): ----- ----- ----- 1.893 1.533 ----- RESID 135 (C): 2.593 ----- ----- -0.349 11.230 0.588 RESID 136 (N): ----- -0.693 2.309 1.035 -0.325 ----- RESID 137 (K): -3.718 -0.158 -0.393 0.984 0.689 -0.757 RESID 138 (N): -3.880 ----- ----- 0.292 0.049 -0.302 RESID 139 (P): ----- 0.182 1.210 -0.373 -0.416 ----- RESID 140 (K): 2.955 28.714 1.018 -0.016 ----- -0.621 RESID 141 (K): 3.115 ----- 2.388 -0.672 -1.448 -0.439 RESID 142 (T): 1.200 ----- ----- -1.613 0.883 0.029 RESID 143 (K): ----- ----- 3.105 ----- ----- ----- RESID 144 (W): 0.133 ----- 1.586 1.954 2.642 0.690 RESID 145 (W): -2.566 ----- ----- 0.730 1.685 0.327 RESID 146 (Y): ----- ----- -0.400 0.233 -1.170 ----- RESID 147 (H): -0.189 -0.696 2.282 0.251 -1.397 -0.724 RESID 148 (D): 0.537 -0.238 0.074 -0.114 0.075 -0.647 RESID 149 (D): 0.079 -0.006 -0.053 0.347 1.414 0.142 RESID 150 (T): -2.481 -0.127 -1.317 0.960 1.177 0.133 DATA CS_STAT_INFO N RMS: 3.201 ppm Count: 112 Average Difference: 0.176 +/- 3.211 ppm DATA CS_STAT_INFO HA RMS: 17.743 ppm Count: 94 Average Difference: -2.055 +/- 17.718 ppm DATA CS_STAT_INFO C RMS: 1.254 ppm Count: 104 Average Difference: -0.045 +/- 1.260 ppm DATA CS_STAT_INFO CA RMS: 4.468 ppm Count: 136 Average Difference: -0.039 +/- 4.485 ppm DATA CS_STAT_INFO CB RMS: 1.794 ppm Count: 125 Average Difference: -0.331 +/- 1.771 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 112 Average Difference: 0.011 +/- 0.575 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.020 0.274 RESID 6 (K): C 176.970 176.970 179.056 -2.086 RESID 6 (K): CA 58.370 58.370 59.766 -1.396 RESID 6 (K): CB 32.480 32.480 32.272 0.208 RESID 7 (R): N 119.704 119.704 119.743 -0.039 RESID 7 (R): HA 4.198 4.198 4.059 0.139 RESID 7 (R): C 178.270 178.270 178.252 0.018 RESID 7 (R): CA 59.030 59.030 58.328 0.702 RESID 7 (R): CB 28.560 28.560 29.518 -0.958 RESID 7 (R): H 8.599 8.599 8.021 0.578 RESID 8 (L): N 119.704 119.704 121.288 -1.584 RESID 8 (L): HA 4.090 4.090 3.942 0.148 RESID 8 (L): C 178.980 178.980 178.140 0.840 RESID 8 (L): CA 58.290 58.290 58.283 0.007 RESID 8 (L): CB 42.060 42.060 41.375 0.685 RESID 8 (L): H 8.599 8.599 8.185 0.414 RESID 9 (Q): N 117.512 117.512 118.275 -0.763 RESID 9 (Q): HA 4.037 4.037 3.703 0.334 RESID 9 (Q): C 178.610 178.610 178.232 0.378 RESID 9 (Q): CA 59.310 59.310 59.441 -0.131 RESID 9 (Q): CB 28.480 28.480 28.508 -0.028 RESID 9 (Q): H 8.066 8.066 8.411 -0.345 RESID 10 (K): N 119.556 119.556 119.193 0.363 RESID 10 (K): HA 4.080 4.080 3.891 0.189 RESID 10 (K): C 180.040 180.040 179.299 0.741 RESID 10 (K): CA 59.680 59.680 59.702 -0.022 RESID 10 (K): CB 32.460 32.460 32.212 0.248 RESID 10 (K): H 7.678 7.678 7.918 -0.240 RESID 11 (E): N 120.347 120.347 119.503 0.844 RESID 11 (E): HA 4.176 4.176 4.072 0.104 RESID 11 (E): C 178.770 178.770 179.100 -0.330 RESID 11 (E): CA 61.040 61.040 58.797 2.243 RESID 11 (E): CB 30.660 30.660 29.342 1.318 RESID 11 (E): H 8.533 8.533 8.068 0.465 RESID 12 (L): N 123.285 123.285 120.457 2.828 RESID 12 (L): C 178.570 178.570 179.053 -0.483 RESID 12 (L): CA 58.120 58.120 57.538 0.582 RESID 12 (L): CB 41.080 41.080 41.437 -0.357 RESID 12 (L): H 8.685 8.685 8.202 0.483 RESID 13 (L): N 118.881 118.881 119.870 -0.989 RESID 13 (L): HA 3.997 3.997 4.015 -0.018 RESID 13 (L): C 179.260 179.260 179.214 0.046 RESID 13 (L): CA 57.900 57.900 57.662 0.238 RESID 13 (L): CB 41.890 41.890 41.422 0.468 RESID 13 (L): H 7.588 7.588 8.291 -0.703 RESID 14 (A): N 120.667 120.667 122.394 -1.727 RESID 14 (A): HA 4.190 4.190 4.008 0.182 RESID 14 (A): C 176.270 176.270 179.592 -3.322 RESID 14 (A): CA 55.190 55.190 55.095 0.095 RESID 14 (A): CB 18.030 18.030 18.198 -0.168 RESID 14 (A): H 7.617 7.617 8.055 -0.438 RESID 15 (L): N 119.965 119.965 120.781 -0.816 RESID 15 (L): CA 57.450 57.450 57.391 0.059 RESID 15 (L): CB 42.260 42.260 41.760 0.500 RESID 15 (L): H 7.726 7.726 8.014 -0.288 RESID 16 (Q): N 115.381 115.381 117.110 -1.729 RESID 16 (Q): HA 3.978 3.978 4.030 -0.052 RESID 16 (Q): C 177.950 177.950 178.118 -0.168 RESID 16 (Q): CA 58.460 58.460 58.366 0.094 RESID 16 (Q): CB 29.790 29.790 28.940 0.850 RESID 16 (Q): H 8.028 8.028 8.185 -0.158 RESID 17 (N): N 114.975 114.975 116.667 -1.692 RESID 17 (N): HA 4.630 4.630 4.584 0.046 RESID 17 (N): C 175.303 175.303 175.484 -0.181 RESID 17 (N): CA 54.880 54.880 55.175 -0.295 RESID 17 (N): CB 39.850 39.850 39.140 0.710 RESID 17 (N): H 8.136 8.136 8.029 0.107 RESID 18 (D): N 119.698 119.698 117.966 1.732 RESID 18 (D): CA 52.460 52.460 51.321 1.139 RESID 18 (D): CB 41.510 41.510 42.298 -0.788 RESID 18 (D): H 8.218 8.218 8.012 0.206 RESID 21 (P): HA 4.315 4.315 4.366 -0.051 RESID 21 (P): C 177.867 177.867 177.811 0.056 RESID 21 (P): CA 63.820 63.820 64.125 -0.305 RESID 21 (P): CB 31.570 31.570 31.698 -0.128 RESID 22 (G): N 111.293 111.293 111.670 -0.377 RESID 22 (G): C 174.342 174.342 173.917 0.425 RESID 22 (G): CA 45.990 45.990 44.965 1.025 RESID 22 (G): H 8.506 8.506 8.594 -0.088 RESID 23 (M): N 118.966 118.966 121.315 -2.349 RESID 23 (M): HA 5.699 5.699 5.208 0.491 RESID 23 (M): C 175.386 175.386 174.827 0.559 RESID 23 (M): CA 55.270 55.270 55.001 0.269 RESID 23 (M): CB 35.890 35.890 34.956 0.934 RESID 23 (M): H 8.017 8.017 7.705 0.312 RESID 24 (T): N 112.647 112.647 122.908 -10.261 RESID 24 (T): HA 4.596 4.596 4.697 -0.101 RESID 24 (T): C 173.407 173.407 173.450 -0.043 RESID 24 (T): CA 60.850 60.850 61.624 -0.774 RESID 24 (T): CB 72.360 72.360 70.444 1.916 RESID 24 (T): H 8.565 8.565 9.162 -0.597 RESID 25 (L): N 126.920 126.920 128.572 -1.652 RESID 25 (L): HA 4.296 4.296 4.388 -0.092 RESID 25 (L): C 175.624 175.624 175.844 -0.220 RESID 25 (L): CA 56.170 56.170 54.949 1.221 RESID 25 (L): CB 42.710 42.710 41.041 1.669 RESID 25 (L): H 9.189 9.189 8.756 0.433 RESID 26 (N): N 127.108 127.108 123.405 3.703 RESID 26 (N): C 173.783 173.783 173.422 0.361 RESID 26 (N): CA 54.100 54.100 51.504 2.596 RESID 26 (N): CB 40.370 40.370 42.480 -2.110 RESID 26 (N): H 9.000 9.000 8.484 0.516 RESID 27 (E): N 108.990 108.990 115.746 -6.756 RESID 27 (E): CA 56.610 56.610 55.639 0.971 RESID 27 (E): H 7.631 7.631 8.443 -0.812 RESID 30 (V): C 177.011 177.011 176.662 0.349 RESID 30 (V): CA 55.230 55.230 64.123 -8.893 RESID 30 (V): CB 30.860 30.860 31.755 -0.895 RESID 31 (Q): N 125.960 125.960 119.232 6.728 RESID 31 (Q): CA 58.430 58.430 55.478 2.952 RESID 31 (Q): CB 29.130 29.130 30.141 -1.011 RESID 31 (Q): H 7.880 7.880 8.033 -0.153 RESID 34 (I): HA 4.660 4.660 4.221 0.439 RESID 34 (I): C 178.642 178.642 176.293 2.349 RESID 34 (I): CA 54.970 54.970 62.883 -7.913 RESID 34 (I): CB 42.000 42.000 37.423 4.577 RESID 35 (T): N 110.980 110.980 111.717 -0.737 RESID 35 (T): CA 61.070 61.070 63.090 -2.020 RESID 35 (T): CB 69.090 69.090 69.698 -0.608 RESID 35 (T): H 7.825 7.825 7.922 -0.097 RESID 36 (Q): HA 5.624 5.624 4.889 0.735 RESID 36 (Q): C 174.178 174.178 173.985 0.193 RESID 36 (Q): CA 55.090 55.090 54.540 0.550 RESID 36 (Q): CB 32.290 32.290 28.404 3.886 RESID 37 (W): N 123.942 123.942 126.447 -2.505 RESID 37 (W): HA 5.576 5.576 4.981 0.595 RESID 37 (W): C 174.959 174.959 173.256 1.703 RESID 37 (W): CA 53.630 53.630 57.072 -3.442 RESID 37 (W): CB 32.950 32.950 33.468 -0.518 RESID 37 (W): H 9.242 9.242 8.912 0.330 RESID 38 (I): N 121.559 121.559 125.193 -3.634 RESID 38 (I): HA 5.279 5.279 4.850 0.429 RESID 38 (I): CA 59.430 59.430 59.496 -0.066 RESID 38 (I): CB 39.240 39.240 41.024 -1.784 RESID 38 (I): H 8.778 8.778 8.138 0.640 RESID 39 (V): N 128.719 128.719 126.758 1.961 RESID 39 (V): HA 4.581 4.581 4.567 0.014 RESID 39 (V): C 175.175 175.175 174.719 0.456 RESID 39 (V): CA 61.250 61.250 60.278 0.972 RESID 39 (V): CB 35.850 35.850 34.120 1.730 RESID 39 (V): H 9.533 9.533 8.700 0.833 RESID 40 (D): N 128.451 128.451 128.440 0.011 RESID 40 (D): HA 5.218 5.218 5.630 -0.412 RESID 40 (D): C 175.157 175.157 175.300 -0.143 RESID 40 (D): CA 55.310 55.310 52.842 2.468 RESID 40 (D): CB 42.500 42.500 43.552 -1.052 RESID 40 (D): H 9.165 9.165 8.609 0.556 RESID 41 (M): N 120.544 120.544 119.960 0.584 RESID 41 (M): HA 5.467 5.467 5.536 -0.069 RESID 41 (M): C 173.590 173.590 174.824 -1.234 RESID 41 (M): CA 54.610 54.610 54.316 0.294 RESID 41 (M): CB 37.490 37.490 38.584 -1.094 RESID 41 (M): H 8.756 8.756 9.009 -0.253 RESID 42 (E): N 125.740 125.740 122.287 3.453 RESID 42 (E): HA 5.010 5.010 5.302 -0.292 RESID 42 (E): C 177.323 177.323 177.282 0.041 RESID 42 (E): CA 54.480 54.480 54.090 0.390 RESID 42 (E): CB 32.260 32.260 33.201 -0.941 RESID 42 (E): H 8.706 8.706 8.555 0.151 RESID 43 (G): N 111.314 111.314 112.931 -1.617 RESID 43 (G): C 174.121 174.121 173.746 0.375 RESID 43 (G): CA 45.390 45.390 45.107 0.283 RESID 43 (G): H 8.917 8.917 8.746 0.171 RESID 44 (A): N 128.665 128.665 126.905 1.760 RESID 44 (A): CA 51.060 51.060 50.532 0.528 RESID 44 (A): CB 18.470 18.470 18.653 -0.183 RESID 44 (A): H 8.918 8.918 8.674 0.244 RESID 45 (P): HA 4.300 4.300 4.120 0.180 RESID 45 (P): C 177.598 177.598 177.603 -0.005 RESID 45 (P): CA 63.410 63.410 64.466 -1.056 RESID 45 (P): CB 31.790 31.790 31.343 0.447 RESID 46 (G): N 111.319 111.319 113.284 -1.965 RESID 46 (G): C 174.290 174.290 174.715 -0.425 RESID 46 (G): CA 45.910 45.910 45.233 0.677 RESID 46 (G): H 9.449 9.449 9.303 0.146 RESID 47 (T): N 107.981 107.981 112.478 -4.497 RESID 47 (T): HA 4.801 4.801 4.632 0.169 RESID 47 (T): C 176.158 176.158 175.997 0.161 RESID 47 (T): CA 60.380 60.380 59.976 0.404 RESID 47 (T): CB 73.420 73.420 71.058 2.362 RESID 47 (T): H 7.426 7.426 7.516 -0.090 RESID 48 (L): N 119.132 119.132 120.552 -1.420 RESID 48 (L): HA 4.057 4.057 4.119 -0.062 RESID 48 (L): C 175.907 175.907 177.135 -1.228 RESID 48 (L): CA 56.490 56.490 56.704 -0.214 RESID 48 (L): CB 41.620 41.620 41.210 0.410 RESID 48 (L): H 8.966 8.966 8.865 0.101 RESID 49 (Y): N 113.649 113.649 115.389 -1.740 RESID 49 (Y): HA 4.825 4.825 4.819 0.006 RESID 49 (Y): C 174.634 174.634 175.673 -1.039 RESID 49 (Y): CA 56.110 56.110 56.790 -0.680 RESID 49 (Y): CB 38.390 38.390 39.029 -0.639 RESID 49 (Y): H 7.205 7.205 7.799 -0.594 RESID 50 (E): N 122.006 122.006 121.741 0.265 RESID 50 (E): HA 3.477 3.477 4.209 -0.732 RESID 50 (E): C 177.182 177.182 177.543 -0.361 RESID 50 (E): CA 58.100 58.100 58.262 -0.162 RESID 50 (E): CB 30.040 30.040 28.769 1.271 RESID 50 (E): H 6.934 6.934 7.449 -0.515 RESID 51 (G): N 115.165 115.165 115.983 -0.818 RESID 51 (G): C 173.997 173.997 174.174 -0.177 RESID 51 (G): CA 45.500 45.500 45.020 0.480 RESID 51 (G): H 8.752 8.752 8.555 0.197 RESID 52 (E): N 120.251 120.251 121.996 -1.745 RESID 52 (E): HA 3.970 3.970 4.230 -0.260 RESID 52 (E): CA 56.440 56.440 56.106 0.334 RESID 52 (E): CB 32.700 32.700 30.864 1.836 RESID 52 (E): H 7.900 7.900 8.138 -0.238 RESID 53 (K): N 120.435 120.435 125.764 -5.329 RESID 53 (K): HA 4.686 4.686 5.029 -0.343 RESID 53 (K): C 175.285 175.285 175.760 -0.475 RESID 53 (K): CA 55.380 55.380 55.949 -0.569 RESID 53 (K): CB 34.060 34.060 33.280 0.780 RESID 53 (K): H 8.046 8.046 8.326 -0.280 RESID 54 (F): N 122.724 122.724 124.766 -2.042 RESID 54 (F): HA 5.520 5.520 4.813 0.707 RESID 54 (F): C 175.151 175.151 174.580 0.571 RESID 54 (F): CA 54.690 54.690 57.052 -2.362 RESID 54 (F): CB 43.600 43.600 43.189 0.411 RESID 54 (F): H 9.082 9.082 8.943 0.139 RESID 55 (Q): N 121.971 121.971 121.699 0.272 RESID 55 (Q): HA 5.351 5.351 5.336 0.015 RESID 55 (Q): C 173.802 173.802 174.031 -0.229 RESID 55 (Q): CA 56.200 56.200 55.089 1.111 RESID 55 (Q): CB 34.320 34.320 32.572 1.748 RESID 55 (Q): H 10.001 10.001 9.215 0.786 RESID 56 (L): N 124.898 124.898 126.269 -1.371 RESID 56 (L): HA 4.692 4.692 5.168 -0.476 RESID 56 (L): C 174.265 174.265 174.926 -0.661 RESID 56 (L): CA 53.420 53.420 53.197 0.223 RESID 56 (L): CB 46.690 46.690 45.542 1.147 RESID 56 (L): H 9.573 9.573 9.064 0.509 RESID 57 (L): N 124.234 124.234 122.786 1.448 RESID 57 (L): HA 5.170 5.170 5.029 0.141 RESID 57 (L): C 174.551 174.551 174.526 0.025 RESID 57 (L): CA 53.670 53.670 53.522 0.148 RESID 57 (L): CB 45.520 45.520 45.627 -0.106 RESID 57 (L): H 8.890 8.890 8.864 0.026 RESID 58 (F): N 124.003 124.003 127.430 -3.427 RESID 58 (F): HA 4.750 4.750 5.141 -0.391 RESID 58 (F): C 174.407 174.407 175.155 -0.748 RESID 58 (F): CA 56.000 56.000 55.887 0.113 RESID 58 (F): CB 42.940 42.940 40.916 2.023 RESID 58 (F): H 9.134 9.134 9.467 -0.333 RESID 59 (K): N 120.089 120.089 123.667 -3.578 RESID 59 (K): HA 4.883 4.883 5.013 -0.130 RESID 59 (K): C 175.192 175.192 175.461 -0.269 RESID 59 (K): CA 54.820 54.820 54.717 0.103 RESID 59 (K): CB 35.530 35.530 33.600 1.930 RESID 59 (K): H 8.732 8.732 8.633 0.099 RESID 60 (F): N 123.988 123.988 124.904 -0.916 RESID 60 (F): HA 4.304 4.304 4.328 -0.024 RESID 60 (F): C 174.636 174.636 175.668 -1.032 RESID 60 (F): CA 57.250 57.250 57.708 -0.458 RESID 60 (F): CB 41.160 41.160 39.015 2.145 RESID 60 (F): H 8.649 8.649 8.333 0.316 RESID 61 (S): N 117.599 117.599 120.029 -2.430 RESID 61 (S): C 174.771 174.771 174.744 0.027 RESID 61 (S): CA 57.130 57.130 57.077 0.053 RESID 61 (S): CB 66.030 66.030 64.746 1.284 RESID 61 (S): H 8.066 8.066 8.307 -0.241 RESID 62 (S): N 119.994 119.994 114.299 5.695 RESID 62 (S): CA 61.650 61.650 59.900 1.750 RESID 62 (S): H 8.265 8.265 8.602 -0.337 RESID 63 (R): HA 4.450 4.450 4.386 0.064 RESID 63 (R): C 175.086 175.086 176.418 -1.332 RESID 63 (R): CA 57.670 57.670 57.115 0.555 RESID 63 (R): CB 30.050 30.050 31.393 -1.343 RESID 64 (Y): N 120.957 120.957 124.161 -3.204 RESID 64 (Y): CA 59.680 59.680 58.111 1.569 RESID 64 (Y): CB 38.720 38.720 39.477 -0.757 RESID 64 (Y): H 7.471 7.471 7.915 -0.444 RESID 65 (P): HA 3.670 3.670 3.746 -0.076 RESID 65 (P): C 174.345 174.345 175.678 -1.333 RESID 65 (P): CA 63.460 63.460 62.363 1.097 RESID 65 (P): CB 33.370 33.370 31.324 2.046 RESID 66 (F): N 126.070 126.070 121.328 4.742 RESID 66 (F): HA 4.243 4.243 4.263 -0.020 RESID 66 (F): C 175.867 175.867 174.134 1.733 RESID 66 (F): CA 61.080 61.080 61.381 -0.301 RESID 66 (F): CB 38.010 38.010 39.721 -1.711 RESID 66 (F): H 8.630 8.630 8.276 0.354 RESID 67 (D): N 118.021 118.021 115.779 2.242 RESID 67 (D): HA 3.959 3.959 4.846 -0.887 RESID 67 (D): CA 5.630 5.630 53.101 -47.471 RESID 67 (D): CB 34.840 34.840 43.422 -8.582 RESID 67 (D): H 7.126 7.126 7.607 -0.481 RESID 68 (S): N 120.730 120.730 115.957 4.773 RESID 68 (S): CA 55.750 55.750 55.906 -0.156 RESID 68 (S): CB 61.900 61.900 63.332 -1.432 RESID 68 (S): H 8.091 8.091 8.429 -0.338 RESID 69 (P): HA 4.356 4.356 4.292 0.064 RESID 69 (P): CA 62.080 62.080 62.374 -0.294 RESID 69 (P): CB 32.710 32.710 32.346 0.364 RESID 70 (Q): N 119.493 119.493 119.522 -0.029 RESID 70 (Q): CA 55.070 55.070 55.203 -0.133 RESID 70 (Q): CB 30.490 30.490 29.476 1.014 RESID 70 (Q): H 8.049 8.049 8.032 0.017 RESID 71 (V): HA 4.400 4.400 4.346 0.054 RESID 71 (V): CA 59.810 59.810 60.528 -0.718 RESID 71 (V): CB 32.840 32.840 32.522 0.318 RESID 72 (M): N 120.767 120.767 122.309 -1.542 RESID 72 (M): HA 4.731 4.731 4.768 -0.037 RESID 72 (M): C 174.779 174.779 174.751 0.028 RESID 72 (M): CA 54.390 54.390 53.770 0.620 RESID 72 (M): CB 36.140 36.140 37.592 -1.452 RESID 72 (M): H 8.245 8.245 8.069 0.176 RESID 73 (F): N 120.458 120.458 120.372 0.086 RESID 73 (F): HA 5.214 5.214 5.086 0.128 RESID 73 (F): C 175.404 175.404 176.377 -0.973 RESID 73 (F): CA 59.580 59.580 58.989 0.591 RESID 73 (F): CB 40.620 40.620 39.977 0.643 RESID 73 (F): H 9.193 9.193 8.633 0.560 RESID 74 (T): N 113.842 113.842 115.331 -1.489 RESID 74 (T): HA 4.777 4.777 4.666 0.111 RESID 74 (T): C 173.551 173.551 174.222 -0.671 RESID 74 (T): CA 59.580 59.580 60.775 -1.195 RESID 74 (T): CB 71.300 71.300 71.064 0.236 RESID 74 (T): H 8.894 8.894 8.836 0.058 RESID 75 (G): N 109.259 109.259 114.591 -5.332 RESID 75 (G): C 173.980 173.980 174.232 -0.252 RESID 75 (G): CA 44.710 44.710 45.096 -0.386 RESID 75 (G): H 8.058 8.058 8.290 -0.232 RESID 76 (E): N 116.661 116.661 120.842 -4.181 RESID 76 (E): HA 4.141 4.141 4.156 -0.015 RESID 76 (E): C 176.624 176.624 175.791 0.833 RESID 76 (E): CA 58.040 58.040 57.341 0.699 RESID 76 (E): CB 30.910 30.910 29.491 1.419 RESID 76 (E): H 8.356 8.356 8.649 -0.293 RESID 77 (N): N 118.469 118.469 118.820 -0.351 RESID 77 (N): HA 5.110 5.110 4.801 0.309 RESID 77 (N): C 176.525 176.525 173.247 3.278 RESID 77 (N): CA 52.240 52.240 52.685 -0.445 RESID 77 (N): CB 39.710 39.710 39.215 0.495 RESID 77 (N): H 8.614 8.614 8.104 0.510 RESID 78 (I): N 117.605 117.605 123.981 -6.376 RESID 78 (I): CA 59.390 59.390 56.676 2.714 RESID 78 (I): CB 41.640 41.640 37.041 4.599 RESID 78 (I): H 7.736 7.736 8.245 -0.509 RESID 79 (P): C 176.134 176.134 176.002 0.132 RESID 79 (P): CA 62.830 62.830 61.996 0.834 RESID 79 (P): CB 31.160 31.160 32.810 -1.650 RESID 80 (V): N 123.378 123.378 121.423 1.955 RESID 80 (V): CA 62.830 62.830 62.948 -0.118 RESID 80 (V): CB 29.920 29.920 31.822 -1.902 RESID 80 (V): H 8.297 8.297 8.574 -0.277 RESID 82 (P): C 176.169 176.169 176.303 -0.134 RESID 82 (P): CA 64.710 64.710 64.914 -0.204 RESID 82 (P): CB 31.670 31.670 31.888 -0.218 RESID 83 (H): N 121.199 121.199 112.694 8.505 RESID 83 (H): HA 4.841 4.841 4.798 0.043 RESID 83 (H): C 173.457 173.457 173.913 -0.456 RESID 83 (H): CA 54.680 54.680 55.540 -0.860 RESID 83 (H): CB 31.230 31.230 30.495 0.735 RESID 83 (H): H 10.996 10.996 8.770 2.226 RESID 84 (V): N 121.050 121.050 120.595 0.455 RESID 84 (V): HA 4.777 4.777 4.942 -0.165 RESID 84 (V): C 175.155 175.155 174.564 0.591 RESID 84 (V): CA 61.100 61.100 60.733 0.367 RESID 84 (V): CB 34.110 34.110 34.199 -0.089 RESID 84 (V): H 8.058 8.058 7.581 0.477 RESID 85 (Y): N 126.195 126.195 124.135 2.060 RESID 85 (Y): HA 4.685 4.685 4.876 -0.191 RESID 85 (Y): C 179.268 179.268 177.517 1.751 RESID 85 (Y): CA 59.390 59.390 57.165 2.225 RESID 85 (Y): CB 41.270 41.270 40.420 0.849 RESID 85 (Y): H 9.136 9.136 9.003 0.133 RESID 86 (S): N 115.546 115.546 117.725 -2.179 RESID 86 (S): HA 3.935 3.935 4.199 -0.264 RESID 86 (S): C 174.309 174.309 174.831 -0.522 RESID 86 (S): CA 61.890 61.890 60.578 1.312 RESID 86 (S): CB 62.230 62.230 63.295 -1.065 RESID 86 (S): H 10.052 10.052 8.938 1.114 RESID 87 (N): N 116.470 116.470 115.808 0.662 RESID 87 (N): C 175.624 175.624 175.868 -0.244 RESID 87 (N): CA 52.340 52.340 52.465 -0.125 RESID 87 (N): CB 37.490 37.490 37.899 -0.409 RESID 87 (N): H 7.331 7.331 8.148 -0.817 RESID 88 (G): N 108.412 108.412 107.547 0.865 RESID 88 (G): C 174.247 174.247 174.088 0.159 RESID 88 (G): CA 45.910 45.910 45.403 0.507 RESID 88 (G): H 8.737 8.737 8.514 0.223 RESID 89 (H): N 119.508 119.508 121.823 -2.315 RESID 89 (H): CA 56.300 56.300 57.575 -1.275 RESID 89 (H): CB 31.860 31.860 30.954 0.905 RESID 89 (H): H 7.494 7.494 8.826 -1.332 RESID 90 (I): HA 4.414 4.414 4.734 -0.320 RESID 90 (I): C 174.510 174.510 175.587 -1.077 RESID 90 (I): CA 58.320 58.320 60.075 -1.754 RESID 90 (I): CB 39.280 39.280 40.005 -0.725 RESID 91 (C): N 123.587 123.587 129.093 -5.506 RESID 91 (C): CA 63.580 63.580 58.509 5.071 RESID 91 (C): CB 33.390 33.390 27.234 6.156 RESID 91 (C): H 7.304 7.304 9.070 -1.766 RESID 92 (L): HA 4.670 4.670 4.830 -0.160 RESID 92 (L): C 175.822 175.822 176.656 -0.834 RESID 92 (L): CA 59.460 59.460 53.904 5.556 RESID 92 (L): CB 41.420 41.420 46.015 -4.595 RESID 93 (S): N 111.707 111.707 122.502 -10.795 RESID 93 (S): HA 4.331 4.331 4.257 0.074 RESID 93 (S): C 177.433 177.433 176.425 1.008 RESID 93 (S): CA 62.150 62.150 60.909 1.241 RESID 93 (S): H 9.037 9.037 8.845 0.192 RESID 94 (I): N 118.993 118.993 119.610 -0.617 RESID 94 (I): HA 173.538 173.538 4.052 169.486 RESID 94 (I): CA 64.310 64.310 62.711 1.599 RESID 94 (I): CB 37.900 37.900 37.837 0.064 RESID 94 (I): H 7.859 7.859 7.891 -0.032 RESID 95 (L): N 113.763 113.763 115.903 -2.140 RESID 95 (L): HA 4.652 4.652 4.426 0.226 RESID 95 (L): C 178.458 178.458 176.568 1.890 RESID 95 (L): CA 55.330 55.330 53.779 1.552 RESID 95 (L): CB 42.080 42.080 41.739 0.341 RESID 95 (L): H 7.351 7.351 7.688 -0.337 RESID 96 (T): N 109.929 109.929 112.072 -2.143 RESID 96 (T): HA 4.338 4.338 4.604 -0.266 RESID 96 (T): C 175.947 175.947 175.143 0.804 RESID 96 (T): CA 60.960 60.960 60.083 0.877 RESID 96 (T): CB 69.280 69.280 71.057 -1.777 RESID 96 (T): H 7.794 7.794 7.597 0.197 RESID 97 (E): N 123.314 123.314 117.951 5.363 RESID 97 (E): HA 4.317 4.317 4.120 0.197 RESID 97 (E): C 176.907 176.907 176.947 -0.040 RESID 97 (E): CA 58.680 58.680 58.643 0.037 RESID 97 (E): CB 30.790 30.790 29.203 1.587 RESID 97 (E): H 8.913 8.913 8.722 0.191 RESID 98 (D): N 116.420 116.420 117.905 -1.485 RESID 98 (D): CA 54.190 54.190 55.021 -0.831 RESID 98 (D): CB 41.500 41.500 41.068 0.432 RESID 98 (D): H 8.124 8.124 7.744 0.380 RESID 99 (W): HA 4.420 4.420 4.516 -0.096 RESID 99 (W): C 176.495 176.495 175.119 1.376 RESID 99 (W): CA 59.430 59.430 59.018 0.412 RESID 99 (W): CB 29.580 29.580 30.255 -0.675 RESID 100 (S): N 120.993 120.993 120.928 0.065 RESID 100 (S): CA 55.370 55.370 53.913 1.457 RESID 100 (S): CB 64.860 64.860 64.490 0.370 RESID 100 (S): H 5.703 5.703 7.370 -1.667 RESID 101 (P): HA 4.193 4.193 3.975 0.218 RESID 101 (P): C 175.227 175.227 176.343 -1.116 RESID 101 (P): CA 63.700 63.700 64.500 -0.800 RESID 101 (P): CB 31.420 31.420 31.671 -0.251 RESID 102 (A): N 118.668 118.668 117.921 0.747 RESID 102 (A): HA 4.094 4.094 4.096 -0.002 RESID 102 (A): C 178.797 178.797 177.880 0.917 RESID 102 (A): CA 52.830 52.830 52.576 0.254 RESID 102 (A): CB 19.010 19.010 19.048 -0.038 RESID 102 (A): H 7.290 7.290 7.257 0.033 RESID 103 (L): N 119.365 119.365 118.292 1.073 RESID 103 (L): CA 54.210 54.210 54.534 -0.324 RESID 103 (L): CB 41.710 41.710 42.792 -1.082 RESID 103 (L): H 7.263 7.263 7.170 0.093 RESID 104 (S): HA 4.381 4.381 4.981 -0.600 RESID 104 (S): C 175.278 175.278 176.247 -0.969 RESID 104 (S): CA 56.500 56.500 55.581 0.919 RESID 104 (S): CB 66.770 66.770 65.510 1.260 RESID 105 (V): N 123.025 123.025 121.877 1.148 RESID 105 (V): HA 3.612 3.612 3.953 -0.341 RESID 105 (V): C 179.053 179.053 177.652 1.401 RESID 105 (V): CA 68.070 68.070 66.920 1.150 RESID 105 (V): CB 31.620 31.620 31.766 -0.146 RESID 105 (V): H 9.841 9.841 8.892 0.949 RESID 106 (Q): N 121.218 121.218 119.771 1.447 RESID 106 (Q): HA 3.855 3.855 3.981 -0.126 RESID 106 (Q): C 177.698 177.698 178.130 -0.432 RESID 106 (Q): CA 61.130 61.130 59.177 1.953 RESID 106 (Q): CB 28.230 28.230 28.531 -0.301 RESID 106 (Q): H 9.109 9.109 8.419 0.690 RESID 107 (S): N 115.531 115.531 115.759 -0.228 RESID 107 (S): C 177.828 177.828 176.726 1.102 RESID 107 (S): CA 62.500 62.500 62.324 0.176 RESID 107 (S): CB 62.670 62.670 62.530 0.140 RESID 107 (S): H 8.209 8.209 8.149 0.060 RESID 108 (V): N 123.756 123.756 122.188 1.568 RESID 108 (V): HA 3.661 3.661 3.802 -0.141 RESID 108 (V): C 178.087 178.087 178.076 0.011 RESID 108 (V): CA 66.970 66.970 66.755 0.215 RESID 108 (V): CB 31.710 31.710 31.861 -0.151 RESID 108 (V): H 8.256 8.256 7.827 0.429 RESID 109 (C): N 118.175 118.175 118.038 0.137 RESID 109 (C): HA 3.935 3.935 4.249 -0.314 RESID 109 (C): C 176.918 176.918 176.868 0.050 RESID 109 (C): CA 65.890 65.890 64.613 1.277 RESID 109 (C): CB 27.800 27.800 26.915 0.885 RESID 109 (C): H 8.781 8.781 8.304 0.477 RESID 110 (L): N 118.491 118.491 121.972 -3.481 RESID 110 (L): HA 4.110 4.110 4.064 0.047 RESID 110 (L): C 180.150 180.150 178.189 1.961 RESID 110 (L): CA 58.480 58.480 58.204 0.276 RESID 110 (L): CB 41.010 41.010 41.604 -0.594 RESID 110 (L): H 8.543 8.543 8.743 -0.200 RESID 111 (S): N 117.917 117.917 116.168 1.749 RESID 111 (S): C 177.009 177.009 176.954 0.055 RESID 111 (S): CA 63.050 63.050 62.834 0.216 RESID 111 (S): CB 62.980 62.980 62.757 0.223 RESID 111 (S): H 8.181 8.181 8.159 0.022 RESID 112 (I): N 124.764 124.764 122.802 1.962 RESID 112 (I): HA 3.673 3.673 3.600 0.073 RESID 112 (I): C 177.441 177.441 177.654 -0.213 RESID 112 (I): CA 65.430 65.430 65.557 -0.127 RESID 112 (I): CB 37.950 37.950 37.778 0.172 RESID 112 (I): H 8.249 8.249 7.870 0.379 RESID 113 (I): N 121.123 121.123 120.461 0.662 RESID 113 (I): HA 3.596 3.596 3.527 0.069 RESID 113 (I): C 179.525 179.525 178.034 1.491 RESID 113 (I): CA 66.260 66.260 65.326 0.934 RESID 113 (I): CB 38.780 38.780 37.794 0.986 RESID 113 (I): H 8.415 8.415 8.093 0.322 RESID 114 (S): N 115.247 115.247 114.146 1.101 RESID 114 (S): HA 4.300 4.300 4.180 0.120 RESID 114 (S): C 176.915 176.915 176.457 0.458 RESID 114 (S): CA 61.510 61.510 61.463 0.047 RESID 114 (S): CB 62.990 62.990 63.378 -0.388 RESID 114 (S): H 8.241 8.241 8.123 0.118 RESID 115 (M): N 122.921 122.921 124.144 -1.223 RESID 115 (M): C 179.552 179.552 178.054 1.498 RESID 115 (M): CA 59.030 59.030 59.146 -0.116 RESID 115 (M): CB 33.040 33.040 32.492 0.548 RESID 115 (M): H 8.216 8.216 8.173 0.043 RESID 116 (L): N 120.553 120.553 116.119 4.434 RESID 116 (L): HA 4.077 4.077 4.134 -0.057 RESID 116 (L): C 179.264 179.264 178.145 1.119 RESID 116 (L): CA 58.770 58.770 57.165 1.605 RESID 116 (L): CB 40.630 40.630 41.574 -0.944 RESID 116 (L): H 7.981 7.981 7.803 0.178 RESID 117 (S): N 114.100 114.100 112.028 2.072 RESID 117 (S): HA 4.342 4.342 4.601 -0.259 RESID 117 (S): C 175.042 175.042 175.859 -0.817 RESID 117 (S): CA 61.700 61.700 59.598 2.102 RESID 117 (S): CB 63.120 63.120 64.661 -1.541 RESID 117 (S): H 8.467 8.467 8.136 0.331 RESID 118 (S): N 113.628 113.628 118.299 -4.671 RESID 118 (S): HA 4.485 4.485 4.515 -0.030 RESID 118 (S): C 174.142 174.142 175.743 -1.601 RESID 118 (S): CA 59.000 59.000 59.625 -0.625 RESID 118 (S): CB 64.040 64.040 64.074 -0.034 RESID 118 (S): H 8.037 8.037 8.111 -0.074 RESID 119 (C): N 122.293 122.293 121.969 0.324 RESID 119 (C): CA 59.190 59.190 58.744 0.446 RESID 119 (C): CB 28.270 28.270 28.994 -0.724 RESID 119 (C): H 7.250 7.250 7.738 -0.488 RESID 120 (K): HA 4.540 4.540 4.136 0.404 RESID 120 (K): C 176.345 176.345 176.189 0.156 RESID 120 (K): CA 65.050 65.050 57.140 7.910 RESID 120 (K): CB 33.550 33.550 32.339 1.211 RESID 121 (E): N 120.936 120.936 125.264 -4.328 RESID 121 (E): HA 4.229 4.229 4.317 -0.088 RESID 121 (E): C 174.053 174.053 176.254 -2.201 RESID 121 (E): CA 56.190 56.190 56.259 -0.069 RESID 121 (E): CB 32.690 32.690 29.918 2.772 RESID 121 (E): H 7.700 7.700 8.459 -0.759 RESID 122 (K): N 127.472 127.472 123.223 4.249 RESID 122 (K): HA 3.862 3.862 3.884 -0.022 RESID 122 (K): C 174.440 174.440 175.481 -1.041 RESID 122 (K): CA 58.280 58.280 57.173 1.107 RESID 122 (K): CB 32.410 32.410 31.244 1.166 RESID 122 (K): H 8.890 8.890 8.816 0.074 RESID 123 (R): N 123.268 123.268 118.424 4.844 RESID 123 (R): HA 4.270 4.270 4.543 -0.273 RESID 123 (R): C 172.653 172.653 175.154 -2.501 RESID 123 (R): CA 54.580 54.580 54.247 0.333 RESID 123 (R): CB 32.230 32.230 32.208 0.022 RESID 123 (R): H 6.841 6.841 8.026 -1.185 RESID 124 (R): N 116.787 116.787 122.047 -5.260 RESID 124 (R): CA 54.710 54.710 54.422 0.287 RESID 124 (R): CB 29.080 29.080 29.784 -0.704 RESID 124 (R): H 8.044 8.044 8.536 -0.492 RESID 126 (P): CA 64.800 64.800 63.840 0.961 RESID 126 (P): CB 31.780 31.780 31.859 -0.079 RESID 127 (D): N 115.165 115.165 120.747 -5.582 RESID 127 (D): HA 5.124 5.124 4.573 0.551 RESID 127 (D): C 172.871 172.871 175.873 -3.002 RESID 127 (D): CA 52.670 52.670 54.609 -1.939 RESID 127 (D): CB 39.140 39.140 41.334 -2.194 RESID 127 (D): H 8.711 8.711 8.304 0.407 RESID 128 (N): N 127.858 127.858 119.226 8.632 RESID 128 (N): CA 56.480 56.480 52.337 4.143 RESID 128 (N): CB 38.560 38.560 39.568 -1.008 RESID 128 (N): H 8.502 8.502 8.197 0.305 RESID 129 (S): C 176.346 176.346 176.498 -0.152 RESID 129 (S): CA 62.330 62.330 61.018 1.312 RESID 130 (F): N 121.897 121.897 124.106 -2.209 RESID 130 (F): HA 4.120 4.120 4.212 -0.092 RESID 130 (F): C 177.740 177.740 176.827 0.913 RESID 130 (F): CA 60.960 60.960 60.824 0.136 RESID 130 (F): CB 39.760 39.760 38.855 0.905 RESID 130 (F): H 8.022 8.022 8.220 -0.198 RESID 131 (Y): N 122.173 122.173 120.942 1.231 RESID 131 (Y): HA 3.746 3.746 4.038 -0.292 RESID 131 (Y): C 178.140 178.140 177.902 0.238 RESID 131 (Y): CA 62.290 62.290 61.925 0.365 RESID 131 (Y): CB 39.540 39.540 38.645 0.895 RESID 131 (Y): H 8.871 8.871 9.492 -0.621 RESID 132 (V): N 116.993 116.993 118.572 -1.579 RESID 132 (V): C 178.082 178.082 178.051 0.031 RESID 132 (V): CA 66.330 66.330 66.944 -0.614 RESID 132 (V): CB 31.450 31.450 31.517 -0.067 RESID 132 (V): H 8.551 8.551 8.070 0.481 RESID 133 (R): N 118.860 118.860 119.026 -0.166 RESID 133 (R): CA 58.980 58.980 59.857 -0.877 RESID 133 (R): CB 30.250 30.250 30.154 0.096 RESID 133 (R): H 7.545 7.545 8.374 -0.829 RESID 134 (T): CA 62.280 62.280 65.163 -2.883 RESID 134 (T): CB 69.790 69.790 68.098 1.692 RESID 135 (C): N 125.959 125.959 119.630 6.329 RESID 135 (C): CA 59.760 59.760 62.496 -2.736 RESID 135 (C): CB 39.010 39.010 26.542 12.468 RESID 135 (C): H 7.881 7.881 7.836 0.045 RESID 136 (N): HA 4.010 4.010 4.464 -0.454 RESID 136 (N): C 177.768 177.768 176.506 1.262 RESID 136 (N): CA 54.160 54.160 55.316 -1.156 RESID 136 (N): CB 38.470 38.470 37.981 0.489 RESID 137 (K): N 119.224 119.224 116.940 2.284 RESID 137 (K): HA 4.196 4.196 4.151 0.045 RESID 137 (K): C 176.185 176.185 176.596 -0.411 RESID 137 (K): CA 56.980 56.980 57.169 -0.189 RESID 137 (K): CB 32.870 32.870 32.499 0.371 RESID 137 (K): H 7.678 7.678 7.809 -0.131 RESID 138 (N): N 117.174 117.174 118.325 -1.151 RESID 138 (N): CA 51.530 51.530 50.801 0.729 RESID 138 (N): CB 38.940 38.940 38.956 -0.016 RESID 138 (N): H 7.969 7.969 7.529 0.440 RESID 139 (P): HA 4.398 4.398 4.501 -0.103 RESID 139 (P): C 177.335 177.335 176.361 0.974 RESID 139 (P): CA 63.850 63.850 62.712 1.138 RESID 139 (P): CB 32.110 32.110 32.781 -0.671 RESID 140 (K): N 118.218 118.218 121.617 -3.399 RESID 140 (K): HA 32.650 32.650 4.176 28.474 RESID 140 (K): C 176.564 176.564 176.457 0.107 RESID 140 (K): CA 56.990 56.990 56.709 0.281 RESID 140 (K): H 8.108 8.108 8.415 -0.307 RESID 141 (K): N 119.276 119.276 126.988 -7.712 RESID 141 (K): C 177.924 177.924 176.694 1.230 RESID 141 (K): CA 56.100 56.100 56.281 -0.181 RESID 141 (K): CB 29.780 29.780 32.942 -3.162 RESID 141 (K): H 8.135 8.135 8.503 -0.368 RESID 142 (T): N 115.380 115.380 116.462 -1.082 RESID 142 (T): CA 61.850 61.850 61.982 -0.132 RESID 142 (T): CB 69.660 69.660 69.294 0.366 RESID 142 (T): H 8.030 8.030 8.497 -0.467 RESID 143 (K): C 178.955 178.955 176.572 2.383 RESID 144 (W): N 120.470 120.470 125.158 -4.688 RESID 144 (W): C 176.557 176.557 174.986 1.571 RESID 144 (W): CA 57.870 57.870 55.911 1.959 RESID 144 (W): CB 33.000 33.000 28.985 4.015 RESID 144 (W): H 8.094 8.094 8.189 -0.095 RESID 145 (W): N 120.330 120.330 120.871 -0.541 RESID 145 (W): CA 57.120 57.120 56.543 0.577 RESID 145 (W): CB 32.850 32.850 29.056 3.794 RESID 145 (W): H 8.488 8.488 7.403 1.085 RESID 146 (Y): C 174.706 174.706 176.207 -1.501 RESID 146 (Y): CA 57.430 57.430 58.438 -1.008 RESID 146 (Y): CB 38.740 38.740 39.695 -0.955 RESID 147 (H): N 121.604 121.604 123.059 -1.455 RESID 147 (H): HA 4.186 4.186 4.434 -0.248 RESID 147 (H): C 176.874 176.874 174.349 2.525 RESID 147 (H): CA 56.240 56.240 55.092 1.148 RESID 147 (H): CB 31.200 31.200 30.354 0.846 RESID 147 (H): H 7.886 7.886 7.686 0.200 RESID 148 (D): N 122.629 122.629 118.377 4.252 RESID 148 (D): HA 4.544 4.544 4.510 0.034 RESID 148 (D): C 175.661 175.661 175.703 -0.042 RESID 148 (D): CA 54.180 54.180 53.460 0.720 RESID 148 (D): CB 41.680 41.680 39.891 1.789 RESID 148 (D): H 8.109 8.109 8.580 -0.471 RESID 149 (D): N 121.321 121.321 122.593 -1.272 RESID 149 (D): HA 4.654 4.654 4.645 0.009 RESID 149 (D): C 176.551 176.551 176.693 -0.142 RESID 149 (D): CA 54.610 54.610 53.938 0.672 RESID 149 (D): CB 41.360 41.360 39.955 1.405 RESID 149 (D): H 8.395 8.395 8.668 -0.273 RESID 150 (T): N 113.450 113.450 117.629 -4.179 RESID 150 (T): HA 4.296 4.296 4.475 -0.179 RESID 150 (T): C 173.994 173.994 175.409 -1.415 RESID 150 (T): CA 62.310 62.310 61.102 1.208 RESID 150 (T): CB 69.870 69.870 68.679 1.191 RESID 150 (T): H 8.259 8.259 8.245 0.014 N HA C CA CB H RESID 7 (R): -0.039 0.139 0.018 0.702 -0.958 0.578 RESID 8 (L): -1.584 0.148 0.840 0.007 0.685 0.414 RESID 9 (Q): -0.763 0.334 0.378 -0.131 -0.028 -0.345 RESID 10 (K): 0.363 0.189 0.741 -0.022 0.248 -0.240 RESID 11 (E): 0.844 0.104 -0.330 2.243 1.318 0.465 RESID 12 (L): 2.828 ----- -0.483 0.582 -0.357 0.483 RESID 13 (L): -0.989 -0.018 0.046 0.238 0.468 -0.703 RESID 14 (A): -1.727 0.182 -3.322 0.095 -0.168 -0.438 RESID 15 (L): -0.816 ----- ----- 0.059 0.500 -0.288 RESID 16 (Q): -1.729 -0.052 -0.168 0.094 0.850 -0.158 RESID 17 (N): -1.692 0.046 -0.181 -0.295 0.710 0.107 RESID 18 (D): 1.732 ----- ----- 1.139 -0.788 0.206 RESID 21 (P): ----- -0.051 0.056 -0.305 -0.128 ----- RESID 22 (G): -0.377 ----- 0.425 1.025 ----- -0.088 RESID 23 (M): -2.349 0.491 0.559 0.269 0.934 0.312 RESID 24 (T): -10.261 -0.101 -0.043 -0.774 1.916 -0.597 RESID 25 (L): -1.652 -0.092 -0.220 1.221 1.669 0.433 RESID 26 (N): 3.703 ----- 0.361 2.596 -2.110 0.516 RESID 27 (E): -6.756 ----- ----- 0.971 ----- -0.812 RESID 30 (V): ----- ----- 0.349 -8.893 -0.895 ----- RESID 31 (Q): 6.728 ----- ----- 2.952 -1.011 -0.153 RESID 34 (I): ----- 0.439 2.349 -7.913 4.577 ----- RESID 35 (T): -0.737 ----- ----- -2.020 -0.608 -0.097 RESID 36 (Q): ----- 0.735 0.193 0.550 3.886 ----- RESID 37 (W): -2.505 0.595 1.703 -3.442 -0.518 0.330 RESID 38 (I): -3.634 0.429 ----- -0.066 -1.784 0.640 RESID 39 (V): 1.961 0.014 0.456 0.972 1.730 0.833 RESID 40 (D): 0.011 -0.412 -0.143 2.468 -1.052 0.556 RESID 41 (M): 0.584 -0.069 -1.234 0.294 -1.094 -0.253 RESID 42 (E): 3.453 -0.292 0.041 0.390 -0.941 0.151 RESID 43 (G): -1.617 ----- 0.375 0.283 ----- 0.171 RESID 44 (A): 1.760 ----- ----- 0.528 -0.183 0.244 RESID 45 (P): ----- 0.180 -0.005 -1.056 0.447 ----- RESID 46 (G): -1.965 ----- -0.425 0.677 ----- 0.146 RESID 47 (T): -4.497 0.169 0.161 0.404 2.362 -0.090 RESID 48 (L): -1.420 -0.062 -1.228 -0.214 0.410 0.101 RESID 49 (Y): -1.740 0.006 -1.039 -0.680 -0.639 -0.594 RESID 50 (E): 0.265 -0.732 -0.361 -0.162 1.271 -0.515 RESID 51 (G): -0.818 ----- -0.177 0.480 ----- 0.197 RESID 52 (E): -1.745 -0.260 ----- 0.334 1.836 -0.238 RESID 53 (K): -5.329 -0.343 -0.475 -0.569 0.780 -0.280 RESID 54 (F): -2.042 0.707 0.571 -2.362 0.411 0.139 RESID 55 (Q): 0.272 0.015 -0.229 1.111 1.748 0.786 RESID 56 (L): -1.371 -0.476 -0.661 0.223 1.147 0.509 RESID 57 (L): 1.448 0.141 0.025 0.148 -0.106 0.026 RESID 58 (F): -3.427 -0.391 -0.748 0.113 2.023 -0.333 RESID 59 (K): -3.578 -0.130 -0.269 0.103 1.930 0.099 RESID 60 (F): -0.916 -0.024 -1.032 -0.458 2.145 0.316 RESID 61 (S): -2.430 ----- 0.027 0.053 1.284 -0.241 RESID 62 (S): 5.695 ----- ----- 1.750 ----- -0.337 RESID 63 (R): ----- 0.064 -1.332 0.555 -1.343 ----- RESID 64 (Y): -3.204 ----- ----- 1.569 -0.757 -0.444 RESID 65 (P): ----- -0.076 -1.333 1.097 2.046 ----- RESID 66 (F): 4.742 -0.020 1.733 -0.301 -1.711 0.354 RESID 67 (D): 2.242 -0.887 ----- -47.471 -8.582 -0.481 RESID 68 (S): 4.773 ----- ----- -0.156 -1.432 -0.338 RESID 69 (P): ----- 0.064 ----- -0.294 0.364 ----- RESID 70 (Q): -0.029 ----- ----- -0.133 1.014 0.017 RESID 71 (V): ----- 0.054 ----- -0.718 0.318 ----- RESID 72 (M): -1.542 -0.037 0.028 0.620 -1.452 0.176 RESID 73 (F): 0.086 0.128 -0.973 0.591 0.643 0.560 RESID 74 (T): -1.489 0.111 -0.671 -1.195 0.236 0.058 RESID 75 (G): -5.332 ----- -0.252 -0.386 ----- -0.232 RESID 76 (E): -4.181 -0.015 0.833 0.699 1.419 -0.293 RESID 77 (N): -0.351 0.309 3.278 -0.445 0.495 0.510 RESID 78 (I): -6.376 ----- ----- 2.714 4.599 -0.509 RESID 79 (P): ----- ----- 0.132 0.834 -1.650 ----- RESID 80 (V): 1.955 ----- ----- -0.118 -1.902 -0.277 RESID 82 (P): ----- ----- -0.134 -0.204 -0.218 ----- RESID 83 (H): 8.505 0.043 -0.456 -0.860 0.735 2.226 RESID 84 (V): 0.455 -0.165 0.591 0.367 -0.089 0.477 RESID 85 (Y): 2.060 -0.191 1.751 2.225 0.849 0.133 RESID 86 (S): -2.179 -0.264 -0.522 1.312 -1.065 1.114 RESID 87 (N): 0.662 ----- -0.244 -0.125 -0.409 -0.817 RESID 88 (G): 0.865 ----- 0.159 0.507 ----- 0.223 RESID 89 (H): -2.315 ----- ----- -1.275 0.905 -1.332 RESID 90 (I): ----- -0.320 -1.077 -1.754 -0.725 ----- RESID 91 (C): -5.506 ----- ----- 5.071 6.156 -1.766 RESID 92 (L): ----- -0.160 -0.834 5.556 -4.595 ----- RESID 93 (S): -10.795 0.074 1.008 1.241 ----- 0.192 RESID 94 (I): -0.617 169.486 ----- 1.599 0.064 -0.032 RESID 95 (L): -2.140 0.226 1.890 1.552 0.341 -0.337 RESID 96 (T): -2.143 -0.266 0.804 0.877 -1.777 0.197 RESID 97 (E): 5.363 0.197 -0.040 0.037 1.587 0.191 RESID 98 (D): -1.485 ----- ----- -0.831 0.432 0.380 RESID 99 (W): ----- -0.096 1.376 0.412 -0.675 ----- RESID 100 (S): 0.065 ----- ----- 1.457 0.370 -1.667 RESID 101 (P): ----- 0.218 -1.116 -0.800 -0.251 ----- RESID 102 (A): 0.747 -0.002 0.917 0.254 -0.038 0.033 RESID 103 (L): 1.073 ----- ----- -0.324 -1.082 0.093 RESID 104 (S): ----- -0.600 -0.969 0.919 1.260 ----- RESID 105 (V): 1.148 -0.341 1.401 1.150 -0.146 0.949 RESID 106 (Q): 1.447 -0.126 -0.432 1.953 -0.301 0.690 RESID 107 (S): -0.228 ----- 1.102 0.176 0.140 0.060 RESID 108 (V): 1.568 -0.141 0.011 0.215 -0.151 0.429 RESID 109 (C): 0.137 -0.314 0.050 1.277 0.885 0.477 RESID 110 (L): -3.481 0.047 1.961 0.276 -0.594 -0.200 RESID 111 (S): 1.749 ----- 0.055 0.216 0.223 0.022 RESID 112 (I): 1.962 0.073 -0.213 -0.127 0.172 0.379 RESID 113 (I): 0.662 0.069 1.491 0.934 0.986 0.322 RESID 114 (S): 1.101 0.120 0.458 0.047 -0.388 0.118 RESID 115 (M): -1.223 ----- 1.498 -0.116 0.548 0.043 RESID 116 (L): 4.434 -0.057 1.119 1.605 -0.944 0.178 RESID 117 (S): 2.072 -0.259 -0.817 2.102 -1.541 0.331 RESID 118 (S): -4.671 -0.030 -1.601 -0.625 -0.034 -0.074 RESID 119 (C): 0.324 ----- ----- 0.446 -0.724 -0.488 RESID 120 (K): ----- 0.404 0.156 7.910 1.211 ----- RESID 121 (E): -4.328 -0.088 -2.201 -0.069 2.772 -0.759 RESID 122 (K): 4.249 -0.022 -1.041 1.107 1.166 0.074 RESID 123 (R): 4.844 -0.273 -2.501 0.333 0.022 -1.185 RESID 124 (R): -5.260 ----- ----- 0.287 -0.704 -0.492 RESID 126 (P): ----- ----- ----- 0.961 -0.079 ----- RESID 127 (D): -5.582 0.551 -3.002 -1.939 -2.194 0.407 RESID 128 (N): 8.632 ----- ----- 4.143 -1.008 0.305 RESID 129 (S): ----- ----- -0.152 1.312 ----- ----- RESID 130 (F): -2.209 -0.092 0.913 0.136 0.905 -0.198 RESID 131 (Y): 1.231 -0.292 0.238 0.365 0.895 -0.621 RESID 132 (V): -1.579 ----- 0.031 -0.614 -0.067 0.481 RESID 133 (R): -0.166 ----- ----- -0.877 0.096 -0.829 RESID 134 (T): ----- ----- ----- -2.883 1.692 ----- RESID 135 (C): 6.329 ----- ----- -2.736 12.468 0.045 RESID 136 (N): ----- -0.454 1.262 -1.156 0.489 ----- RESID 137 (K): 2.284 0.045 -0.411 -0.189 0.371 -0.131 RESID 138 (N): -1.151 ----- ----- 0.729 -0.016 0.440 RESID 139 (P): ----- -0.103 0.974 1.138 -0.671 ----- RESID 140 (K): -3.399 28.474 0.107 0.281 ----- -0.307 RESID 141 (K): -7.712 ----- 1.230 -0.181 -3.162 -0.368 RESID 142 (T): -1.082 ----- ----- -0.132 0.366 -0.467 RESID 143 (K): ----- ----- 2.383 ----- ----- ----- RESID 144 (W): -4.688 ----- 1.571 1.959 4.015 -0.095 RESID 145 (W): -0.541 ----- ----- 0.577 3.794 1.085 RESID 146 (Y): ----- ----- -1.501 -1.008 -0.955 ----- RESID 147 (H): -1.455 -0.248 2.525 1.148 0.846 0.200 RESID 148 (D): 4.252 0.034 -0.042 0.720 1.789 -0.471 RESID 149 (D): -1.272 0.009 -0.142 0.672 1.405 -0.273 RESID 150 (T): -4.179 -0.179 -1.415 1.208 1.191 0.014 DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 112 Average Difference: 0.542 +/- 3.390 ppm DATA CS_STAT_INFO HA RMS: 17.728 ppm Count: 94 Average Difference: -2.096 +/- 17.698 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 104 Average Difference: -0.043 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 4.448 ppm Count: 136 Average Difference: 0.061 +/- 4.464 ppm DATA CS_STAT_INFO CB RMS: 2.040 ppm Count: 125 Average Difference: -0.344 +/- 2.019 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 112 Average Difference: -0.004 +/- 0.544 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 6 (K): HA 4.294 4.294 4.312 -0.018 RESID 6 (K): C 176.970 176.970 179.143 -2.173 RESID 6 (K): CA 58.370 58.370 59.162 -0.792 RESID 6 (K): CB 32.480 32.480 32.310 0.170 RESID 7 (R): N 119.704 119.704 120.552 -0.848 RESID 7 (R): HA 4.198 4.198 4.101 0.097 RESID 7 (R): C 178.270 178.270 178.407 -0.137 RESID 7 (R): CA 59.030 59.030 58.434 0.596 RESID 7 (R): CB 28.560 28.560 29.511 -0.951 RESID 7 (R): H 8.599 8.599 7.851 0.748 RESID 8 (L): N 119.704 119.704 121.477 -1.773 RESID 8 (L): HA 4.090 4.090 4.486 -0.396 RESID 8 (L): C 178.980 178.980 179.034 -0.054 RESID 8 (L): CA 58.290 58.290 57.733 0.557 RESID 8 (L): CB 42.060 42.060 41.651 0.409 RESID 8 (L): H 8.599 8.599 7.853 0.746 RESID 9 (Q): N 117.512 117.512 118.410 -0.898 RESID 9 (Q): HA 4.037 4.037 3.983 0.054 RESID 9 (Q): C 178.610 178.610 178.597 0.013 RESID 9 (Q): CA 59.310 59.310 59.541 -0.231 RESID 9 (Q): CB 28.480 28.480 28.493 -0.013 RESID 9 (Q): H 8.066 8.066 8.397 -0.331 RESID 10 (K): N 119.556 119.556 120.111 -0.555 RESID 10 (K): HA 4.080 4.080 3.979 0.101 RESID 10 (K): C 180.040 180.040 179.189 0.851 RESID 10 (K): CA 59.680 59.680 59.810 -0.130 RESID 10 (K): CB 32.460 32.460 32.265 0.195 RESID 10 (K): H 7.678 7.678 8.283 -0.605 RESID 11 (E): N 120.347 120.347 120.000 0.347 RESID 11 (E): HA 4.176 4.176 4.054 0.122 RESID 11 (E): C 178.770 178.770 178.787 -0.017 RESID 11 (E): CA 61.040 61.040 59.588 1.452 RESID 11 (E): CB 30.660 30.660 29.697 0.963 RESID 11 (E): H 8.533 8.533 7.980 0.553 RESID 12 (L): N 123.285 123.285 121.957 1.328 RESID 12 (L): C 178.570 178.570 178.283 0.287 RESID 12 (L): CA 58.120 58.120 58.113 0.007 RESID 12 (L): CB 41.080 41.080 41.841 -0.761 RESID 12 (L): H 8.685 8.685 8.298 0.387 RESID 13 (L): N 118.881 118.881 118.275 0.606 RESID 13 (L): HA 3.997 3.997 4.149 -0.152 RESID 13 (L): C 179.260 179.260 179.122 0.138 RESID 13 (L): CA 57.900 57.900 57.792 0.108 RESID 13 (L): CB 41.890 41.890 41.342 0.548 RESID 13 (L): H 7.588 7.588 8.229 -0.641 RESID 14 (A): N 120.667 120.667 122.442 -1.775 RESID 14 (A): HA 4.190 4.190 3.992 0.198 RESID 14 (A): C 176.270 176.270 179.611 -3.341 RESID 14 (A): CA 55.190 55.190 55.246 -0.056 RESID 14 (A): CB 18.030 18.030 18.160 -0.130 RESID 14 (A): H 7.617 7.617 8.168 -0.551 RESID 15 (L): N 119.965 119.965 117.221 2.744 RESID 15 (L): CA 57.450 57.450 57.042 0.408 RESID 15 (L): CB 42.260 42.260 41.698 0.562 RESID 15 (L): H 7.726 7.726 7.861 -0.135 RESID 16 (Q): N 115.381 115.381 116.332 -0.951 RESID 16 (Q): HA 3.978 3.978 3.958 0.020 RESID 16 (Q): C 177.950 177.950 177.744 0.206 RESID 16 (Q): CA 58.460 58.460 58.090 0.370 RESID 16 (Q): CB 29.790 29.790 28.985 0.805 RESID 16 (Q): H 8.028 8.028 8.007 0.021 RESID 17 (N): N 114.975 114.975 116.575 -1.600 RESID 17 (N): HA 4.630 4.630 4.631 -0.001 RESID 17 (N): C 175.303 175.303 175.458 -0.155 RESID 17 (N): CA 54.880 54.880 55.004 -0.124 RESID 17 (N): CB 39.850 39.850 39.453 0.397 RESID 17 (N): H 8.136 8.136 8.125 0.011 RESID 18 (D): N 119.698 119.698 118.435 1.263 RESID 18 (D): CA 52.460 52.460 51.115 1.345 RESID 18 (D): CB 41.510 41.510 42.411 -0.901 RESID 18 (D): H 8.218 8.218 8.338 -0.120 RESID 21 (P): HA 4.315 4.315 4.333 -0.018 RESID 21 (P): C 177.867 177.867 177.805 0.062 RESID 21 (P): CA 63.820 63.820 64.070 -0.250 RESID 21 (P): CB 31.570 31.570 31.890 -0.320 RESID 22 (G): N 111.293 111.293 112.091 -0.798 RESID 22 (G): C 174.342 174.342 173.923 0.419 RESID 22 (G): CA 45.990 45.990 44.986 1.004 RESID 22 (G): H 8.506 8.506 8.638 -0.132 RESID 23 (M): N 118.966 118.966 121.324 -2.358 RESID 23 (M): HA 5.699 5.699 5.516 0.183 RESID 23 (M): C 175.386 175.386 174.861 0.525 RESID 23 (M): CA 55.270 55.270 54.719 0.551 RESID 23 (M): CB 35.890 35.890 35.198 0.692 RESID 23 (M): H 8.017 8.017 7.903 0.114 RESID 24 (T): N 112.647 112.647 122.822 -10.175 RESID 24 (T): HA 4.596 4.596 4.591 0.005 RESID 24 (T): C 173.407 173.407 172.960 0.447 RESID 24 (T): CA 60.850 60.850 61.533 -0.683 RESID 24 (T): CB 72.360 72.360 71.087 1.273 RESID 24 (T): H 8.565 8.565 8.906 -0.341 RESID 25 (L): N 126.920 126.920 129.300 -2.380 RESID 25 (L): HA 4.296 4.296 4.513 -0.217 RESID 25 (L): C 175.624 175.624 175.319 0.305 RESID 25 (L): CA 56.170 56.170 54.063 2.107 RESID 25 (L): CB 42.710 42.710 42.823 -0.113 RESID 25 (L): H 9.189 9.189 8.622 0.567 RESID 26 (N): N 127.108 127.108 126.938 0.170 RESID 26 (N): C 173.783 173.783 174.359 -0.576 RESID 26 (N): CA 54.100 54.100 52.249 1.851 RESID 26 (N): CB 40.370 40.370 39.469 0.901 RESID 26 (N): H 9.000 9.000 9.095 -0.095 RESID 27 (E): N 108.990 108.990 123.910 -14.920 RESID 27 (E): CA 56.610 56.610 56.033 0.577 RESID 27 (E): H 7.631 7.631 8.549 -0.918 RESID 30 (V): C 177.011 177.011 176.306 0.705 RESID 30 (V): CA 55.230 55.230 62.432 -7.202 RESID 30 (V): CB 30.860 30.860 31.848 -0.988 RESID 31 (Q): N 125.960 125.960 126.313 -0.353 RESID 31 (Q): CA 58.430 58.430 57.210 1.220 RESID 31 (Q): CB 29.130 29.130 28.613 0.517 RESID 31 (Q): H 7.880 7.880 8.875 -0.995 RESID 34 (I): HA 4.660 4.660 4.861 -0.201 RESID 34 (I): C 178.642 178.642 175.875 2.767 RESID 34 (I): CA 54.970 54.970 60.755 -5.785 RESID 34 (I): CB 42.000 42.000 37.401 4.598 RESID 35 (T): N 110.980 110.980 111.556 -0.576 RESID 35 (T): CA 61.070 61.070 61.955 -0.885 RESID 35 (T): CB 69.090 69.090 69.206 -0.116 RESID 35 (T): H 7.825 7.825 7.820 0.005 RESID 36 (Q): HA 5.624 5.624 4.828 0.796 RESID 36 (Q): C 174.178 174.178 174.344 -0.166 RESID 36 (Q): CA 55.090 55.090 54.567 0.523 RESID 36 (Q): CB 32.290 32.290 30.520 1.770 RESID 37 (W): N 123.942 123.942 126.103 -2.161 RESID 37 (W): HA 5.576 5.576 5.017 0.559 RESID 37 (W): C 174.959 174.959 175.402 -0.443 RESID 37 (W): CA 53.630 53.630 53.493 0.137 RESID 37 (W): CB 32.950 32.950 31.866 1.084 RESID 37 (W): H 9.242 9.242 9.073 0.169 RESID 38 (I): N 121.559 121.559 122.167 -0.608 RESID 38 (I): HA 5.279 5.279 5.133 0.146 RESID 38 (I): CA 59.430 59.430 60.363 -0.933 RESID 38 (I): CB 39.240 39.240 40.464 -1.224 RESID 38 (I): H 8.778 8.778 8.974 -0.196 RESID 39 (V): N 128.719 128.719 128.299 0.420 RESID 39 (V): HA 4.581 4.581 4.800 -0.219 RESID 39 (V): C 175.175 175.175 174.913 0.262 RESID 39 (V): CA 61.250 61.250 60.714 0.536 RESID 39 (V): CB 35.850 35.850 33.977 1.873 RESID 39 (V): H 9.533 9.533 9.160 0.373 RESID 40 (D): N 128.451 128.451 128.941 -0.490 RESID 40 (D): HA 5.218 5.218 5.592 -0.374 RESID 40 (D): C 175.157 175.157 175.302 -0.145 RESID 40 (D): CA 55.310 55.310 53.080 2.230 RESID 40 (D): CB 42.500 42.500 43.231 -0.731 RESID 40 (D): H 9.165 9.165 8.794 0.371 RESID 41 (M): N 120.544 120.544 121.583 -1.039 RESID 41 (M): HA 5.467 5.467 5.445 0.022 RESID 41 (M): C 173.590 173.590 174.839 -1.249 RESID 41 (M): CA 54.610 54.610 54.400 0.210 RESID 41 (M): CB 37.490 37.490 37.950 -0.460 RESID 41 (M): H 8.756 8.756 9.105 -0.349 RESID 42 (E): N 125.740 125.740 124.257 1.483 RESID 42 (E): HA 5.010 5.010 5.023 -0.013 RESID 42 (E): C 177.323 177.323 177.304 0.019 RESID 42 (E): CA 54.480 54.480 54.645 -0.165 RESID 42 (E): CB 32.260 32.260 32.495 -0.235 RESID 42 (E): H 8.706 8.706 8.451 0.255 RESID 43 (G): N 111.314 111.314 113.729 -2.415 RESID 43 (G): C 174.121 174.121 174.240 -0.119 RESID 43 (G): CA 45.390 45.390 45.488 -0.098 RESID 43 (G): H 8.917 8.917 8.774 0.143 RESID 44 (A): N 128.665 128.665 128.616 0.049 RESID 44 (A): CA 51.060 51.060 50.585 0.475 RESID 44 (A): CB 18.470 18.470 18.824 -0.354 RESID 44 (A): H 8.918 8.918 8.428 0.490 RESID 45 (P): HA 4.300 4.300 4.258 0.042 RESID 45 (P): C 177.598 177.598 177.544 0.054 RESID 45 (P): CA 63.410 63.410 63.688 -0.278 RESID 45 (P): CB 31.790 31.790 31.499 0.291 RESID 46 (G): N 111.319 111.319 113.197 -1.878 RESID 46 (G): C 174.290 174.290 174.733 -0.443 RESID 46 (G): CA 45.910 45.910 45.228 0.682 RESID 46 (G): H 9.449 9.449 9.307 0.142 RESID 47 (T): N 107.981 107.981 112.187 -4.206 RESID 47 (T): HA 4.801 4.801 4.614 0.187 RESID 47 (T): C 176.158 176.158 176.150 0.008 RESID 47 (T): CA 60.380 60.380 60.007 0.373 RESID 47 (T): CB 73.420 73.420 71.192 2.228 RESID 47 (T): H 7.426 7.426 7.490 -0.064 RESID 48 (L): N 119.132 119.132 120.678 -1.546 RESID 48 (L): HA 4.057 4.057 4.082 -0.025 RESID 48 (L): C 175.907 175.907 177.222 -1.315 RESID 48 (L): CA 56.490 56.490 57.109 -0.619 RESID 48 (L): CB 41.620 41.620 41.708 -0.088 RESID 48 (L): H 8.966 8.966 8.857 0.109 RESID 49 (Y): N 113.649 113.649 115.215 -1.566 RESID 49 (Y): HA 4.825 4.825 4.853 -0.028 RESID 49 (Y): C 174.634 174.634 175.395 -0.761 RESID 49 (Y): CA 56.110 56.110 56.591 -0.481 RESID 49 (Y): CB 38.390 38.390 38.948 -0.558 RESID 49 (Y): H 7.205 7.205 7.726 -0.521 RESID 50 (E): N 122.006 122.006 121.854 0.152 RESID 50 (E): HA 3.477 3.477 4.079 -0.602 RESID 50 (E): C 177.182 177.182 177.900 -0.718 RESID 50 (E): CA 58.100 58.100 58.201 -0.101 RESID 50 (E): CB 30.040 30.040 29.241 0.799 RESID 50 (E): H 6.934 6.934 7.600 -0.666 RESID 51 (G): N 115.165 115.165 115.778 -0.613 RESID 51 (G): C 173.997 173.997 174.014 -0.017 RESID 51 (G): CA 45.500 45.500 44.869 0.631 RESID 51 (G): H 8.752 8.752 8.772 -0.020 RESID 52 (E): N 120.251 120.251 122.086 -1.835 RESID 52 (E): HA 3.970 3.970 4.272 -0.302 RESID 52 (E): CA 56.440 56.440 55.936 0.504 RESID 52 (E): CB 32.700 32.700 30.967 1.733 RESID 52 (E): H 7.900 7.900 8.136 -0.236 RESID 53 (K): N 120.435 120.435 126.806 -6.371 RESID 53 (K): HA 4.686 4.686 4.871 -0.185 RESID 53 (K): C 175.285 175.285 175.607 -0.322 RESID 53 (K): CA 55.380 55.380 55.816 -0.436 RESID 53 (K): CB 34.060 34.060 33.492 0.568 RESID 53 (K): H 8.046 8.046 8.348 -0.302 RESID 54 (F): N 122.724 122.724 123.346 -0.622 RESID 54 (F): HA 5.520 5.520 5.049 0.471 RESID 54 (F): C 175.151 175.151 174.260 0.891 RESID 54 (F): CA 54.690 54.690 56.865 -2.175 RESID 54 (F): CB 43.600 43.600 42.172 1.429 RESID 54 (F): H 9.082 9.082 8.848 0.234 RESID 55 (Q): N 121.971 121.971 122.130 -0.159 RESID 55 (Q): HA 5.351 5.351 5.403 -0.052 RESID 55 (Q): C 173.802 173.802 173.788 0.014 RESID 55 (Q): CA 56.200 56.200 54.468 1.732 RESID 55 (Q): CB 34.320 34.320 32.060 2.260 RESID 55 (Q): H 10.001 10.001 8.479 1.522 RESID 56 (L): N 124.898 124.898 125.953 -1.055 RESID 56 (L): HA 4.692 4.692 5.170 -0.478 RESID 56 (L): C 174.265 174.265 174.905 -0.640 RESID 56 (L): CA 53.420 53.420 53.231 0.189 RESID 56 (L): CB 46.690 46.690 45.925 0.765 RESID 56 (L): H 9.573 9.573 9.098 0.475 RESID 57 (L): N 124.234 124.234 122.644 1.590 RESID 57 (L): HA 5.170 5.170 5.242 -0.072 RESID 57 (L): C 174.551 174.551 174.723 -0.172 RESID 57 (L): CA 53.670 53.670 53.320 0.350 RESID 57 (L): CB 45.520 45.520 45.380 0.140 RESID 57 (L): H 8.890 8.890 8.982 -0.092 RESID 58 (F): N 124.003 124.003 128.212 -4.209 RESID 58 (F): HA 4.750 4.750 4.945 -0.195 RESID 58 (F): C 174.407 174.407 174.813 -0.406 RESID 58 (F): CA 56.000 56.000 56.061 -0.061 RESID 58 (F): CB 42.940 42.940 39.662 3.278 RESID 58 (F): H 9.134 9.134 9.568 -0.434 RESID 59 (K): N 120.089 120.089 123.125 -3.036 RESID 59 (K): HA 4.883 4.883 4.977 -0.094 RESID 59 (K): C 175.192 175.192 175.059 0.133 RESID 59 (K): CA 54.820 54.820 54.626 0.194 RESID 59 (K): CB 35.530 35.530 34.850 0.680 RESID 59 (K): H 8.732 8.732 8.601 0.131 RESID 60 (F): N 123.988 123.988 121.508 2.480 RESID 60 (F): HA 4.304 4.304 4.493 -0.189 RESID 60 (F): C 174.636 174.636 175.401 -0.765 RESID 60 (F): CA 57.250 57.250 56.371 0.879 RESID 60 (F): CB 41.160 41.160 41.036 0.124 RESID 60 (F): H 8.649 8.649 8.331 0.318 RESID 61 (S): N 117.599 117.599 118.860 -1.261 RESID 61 (S): C 174.771 174.771 174.410 0.361 RESID 61 (S): CA 57.130 57.130 56.906 0.224 RESID 61 (S): CB 66.030 66.030 65.314 0.716 RESID 61 (S): H 8.066 8.066 8.393 -0.327 RESID 62 (S): N 119.994 119.994 114.771 5.223 RESID 62 (S): CA 61.650 61.650 60.026 1.624 RESID 62 (S): H 8.265 8.265 8.715 -0.450 RESID 63 (R): HA 4.450 4.450 4.477 -0.027 RESID 63 (R): C 175.086 175.086 176.776 -1.690 RESID 63 (R): CA 57.670 57.670 56.797 0.873 RESID 63 (R): CB 30.050 30.050 30.819 -0.769 RESID 64 (Y): N 120.957 120.957 124.084 -3.127 RESID 64 (Y): CA 59.680 59.680 57.736 1.944 RESID 64 (Y): CB 38.720 38.720 39.278 -0.558 RESID 64 (Y): H 7.471 7.471 7.924 -0.453 RESID 65 (P): HA 3.670 3.670 3.985 -0.315 RESID 65 (P): C 174.345 174.345 175.251 -0.906 RESID 65 (P): CA 63.460 63.460 62.384 1.076 RESID 65 (P): CB 33.370 33.370 30.974 2.396 RESID 66 (F): N 126.070 126.070 120.115 5.955 RESID 66 (F): HA 4.243 4.243 4.557 -0.314 RESID 66 (F): C 175.867 175.867 176.309 -0.442 RESID 66 (F): CA 61.080 61.080 60.221 0.859 RESID 66 (F): CB 38.010 38.010 40.066 -2.056 RESID 66 (F): H 8.630 8.630 8.068 0.562 RESID 67 (D): N 118.021 118.021 117.359 0.662 RESID 67 (D): HA 3.959 3.959 5.015 -1.056 RESID 67 (D): CA 5.630 5.630 52.891 -47.261 RESID 67 (D): CB 34.840 34.840 42.810 -7.970 RESID 67 (D): H 7.126 7.126 8.390 -1.264 RESID 68 (S): N 120.730 120.730 115.770 4.960 RESID 68 (S): CA 55.750 55.750 55.998 -0.248 RESID 68 (S): CB 61.900 61.900 63.123 -1.223 RESID 68 (S): H 8.091 8.091 8.234 -0.143 RESID 69 (P): HA 4.356 4.356 4.077 0.279 RESID 69 (P): CA 62.080 62.080 62.302 -0.222 RESID 69 (P): CB 32.710 32.710 32.724 -0.014 RESID 70 (Q): N 119.493 119.493 120.605 -1.112 RESID 70 (Q): CA 55.070 55.070 54.619 0.451 RESID 70 (Q): CB 30.490 30.490 29.901 0.589 RESID 70 (Q): H 8.049 8.049 8.091 -0.042 RESID 71 (V): HA 4.400 4.400 4.619 -0.219 RESID 71 (V): CA 59.810 59.810 60.441 -0.631 RESID 71 (V): CB 32.840 32.840 32.857 -0.017 RESID 72 (M): N 120.767 120.767 122.596 -1.829 RESID 72 (M): HA 4.731 4.731 4.963 -0.232 RESID 72 (M): C 174.779 174.779 174.675 0.104 RESID 72 (M): CA 54.390 54.390 53.744 0.646 RESID 72 (M): CB 36.140 36.140 37.661 -1.522 RESID 72 (M): H 8.245 8.245 8.280 -0.035 RESID 73 (F): N 120.458 120.458 123.555 -3.097 RESID 73 (F): HA 5.214 5.214 4.760 0.454 RESID 73 (F): C 175.404 175.404 174.826 0.578 RESID 73 (F): CA 59.580 59.580 58.477 1.103 RESID 73 (F): CB 40.620 40.620 40.337 0.283 RESID 73 (F): H 9.193 9.193 8.771 0.422 RESID 74 (T): N 113.842 113.842 124.218 -10.376 RESID 74 (T): HA 4.777 4.777 4.628 0.149 RESID 74 (T): C 173.551 173.551 172.994 0.557 RESID 74 (T): CA 59.580 59.580 61.242 -1.662 RESID 74 (T): CB 71.300 71.300 70.165 1.135 RESID 74 (T): H 8.894 8.894 8.145 0.749 RESID 75 (G): N 109.259 109.259 113.532 -4.273 RESID 75 (G): C 173.980 173.980 173.129 0.851 RESID 75 (G): CA 44.710 44.710 45.186 -0.476 RESID 75 (G): H 8.058 8.058 7.954 0.104 RESID 76 (E): N 116.661 116.661 119.546 -2.885 RESID 76 (E): HA 4.141 4.141 4.404 -0.263 RESID 76 (E): C 176.624 176.624 175.327 1.297 RESID 76 (E): CA 58.040 58.040 56.176 1.864 RESID 76 (E): CB 30.910 30.910 30.432 0.478 RESID 76 (E): H 8.356 8.356 8.474 -0.118 RESID 77 (N): N 118.469 118.469 119.200 -0.731 RESID 77 (N): HA 5.110 5.110 4.830 0.280 RESID 77 (N): C 176.525 176.525 174.027 2.498 RESID 77 (N): CA 52.240 52.240 52.862 -0.622 RESID 77 (N): CB 39.710 39.710 39.167 0.543 RESID 77 (N): H 8.614 8.614 8.008 0.606 RESID 78 (I): N 117.605 117.605 123.959 -6.354 RESID 78 (I): CA 59.390 59.390 58.097 1.293 RESID 78 (I): CB 41.640 41.640 36.427 5.213 RESID 78 (I): H 7.736 7.736 8.283 -0.546 RESID 79 (P): C 176.134 176.134 175.899 0.235 RESID 79 (P): CA 62.830 62.830 62.143 0.687 RESID 79 (P): CB 31.160 31.160 32.848 -1.688 RESID 80 (V): N 123.378 123.378 121.821 1.557 RESID 80 (V): CA 62.830 62.830 62.952 -0.122 RESID 80 (V): CB 29.920 29.920 31.711 -1.791 RESID 80 (V): H 8.297 8.297 8.580 -0.283 RESID 82 (P): C 176.169 176.169 176.520 -0.351 RESID 82 (P): CA 64.710 64.710 64.558 0.152 RESID 82 (P): CB 31.670 31.670 31.617 0.052 RESID 83 (H): N 121.199 121.199 113.411 7.788 RESID 83 (H): HA 4.841 4.841 4.831 0.010 RESID 83 (H): C 173.457 173.457 174.177 -0.720 RESID 83 (H): CA 54.680 54.680 55.439 -0.759 RESID 83 (H): CB 31.230 31.230 30.953 0.278 RESID 83 (H): H 10.996 10.996 8.566 2.430 RESID 84 (V): N 121.050 121.050 121.598 -0.548 RESID 84 (V): HA 4.777 4.777 4.757 0.020 RESID 84 (V): C 175.155 175.155 174.702 0.453 RESID 84 (V): CA 61.100 61.100 61.155 -0.055 RESID 84 (V): CB 34.110 34.110 33.530 0.580 RESID 84 (V): H 8.058 8.058 7.553 0.505 RESID 85 (Y): N 126.195 126.195 124.935 1.260 RESID 85 (Y): HA 4.685 4.685 4.758 -0.073 RESID 85 (Y): C 179.268 179.268 177.562 1.706 RESID 85 (Y): CA 59.390 59.390 57.282 2.108 RESID 85 (Y): CB 41.270 41.270 40.610 0.660 RESID 85 (Y): H 9.136 9.136 9.070 0.066 RESID 86 (S): N 115.546 115.546 117.244 -1.698 RESID 86 (S): HA 3.935 3.935 4.230 -0.295 RESID 86 (S): C 174.309 174.309 174.822 -0.513 RESID 86 (S): CA 61.890 61.890 60.615 1.275 RESID 86 (S): CB 62.230 62.230 63.192 -0.962 RESID 86 (S): H 10.052 10.052 8.822 1.230 RESID 87 (N): N 116.470 116.470 115.941 0.529 RESID 87 (N): C 175.624 175.624 175.739 -0.115 RESID 87 (N): CA 52.340 52.340 52.441 -0.100 RESID 87 (N): CB 37.490 37.490 37.914 -0.424 RESID 87 (N): H 7.331 7.331 8.055 -0.724 RESID 88 (G): N 108.412 108.412 108.035 0.377 RESID 88 (G): C 174.247 174.247 173.966 0.281 RESID 88 (G): CA 45.910 45.910 45.331 0.579 RESID 88 (G): H 8.737 8.737 8.371 0.366 RESID 89 (H): N 119.508 119.508 121.975 -2.467 RESID 89 (H): CA 56.300 56.300 57.545 -1.245 RESID 89 (H): CB 31.860 31.860 30.736 1.124 RESID 89 (H): H 7.494 7.494 8.717 -1.223 RESID 90 (I): HA 4.414 4.414 4.764 -0.350 RESID 90 (I): C 174.510 174.510 176.091 -1.581 RESID 90 (I): CA 58.320 58.320 59.917 -1.597 RESID 90 (I): CB 39.280 39.280 39.835 -0.555 RESID 91 (C): N 123.587 123.587 129.192 -5.605 RESID 91 (C): CA 63.580 63.580 58.784 4.796 RESID 91 (C): CB 33.390 33.390 25.427 7.963 RESID 91 (C): H 7.304 7.304 8.858 -1.554 RESID 92 (L): HA 4.670 4.670 4.766 -0.096 RESID 92 (L): C 175.822 175.822 176.673 -0.851 RESID 92 (L): CA 59.460 59.460 53.565 5.896 RESID 92 (L): CB 41.420 41.420 45.217 -3.797 RESID 93 (S): N 111.707 111.707 123.401 -11.694 RESID 93 (S): HA 4.331 4.331 4.371 -0.040 RESID 93 (S): C 177.433 177.433 175.796 1.637 RESID 93 (S): CA 62.150 62.150 61.054 1.096 RESID 93 (S): H 9.037 9.037 8.992 0.045 RESID 94 (I): N 118.993 118.993 114.406 4.587 RESID 94 (I): HA 173.538 173.538 4.441 169.097 RESID 94 (I): CA 64.310 64.310 62.392 1.918 RESID 94 (I): CB 37.900 37.900 37.150 0.750 RESID 94 (I): H 7.859 7.859 7.948 -0.089 RESID 95 (L): N 113.763 113.763 119.599 -5.836 RESID 95 (L): HA 4.652 4.652 4.504 0.148 RESID 95 (L): C 178.458 178.458 177.084 1.374 RESID 95 (L): CA 55.330 55.330 55.527 -0.197 RESID 95 (L): CB 42.080 42.080 42.665 -0.585 RESID 95 (L): H 7.351 7.351 7.880 -0.529 RESID 96 (T): N 109.929 109.929 112.505 -2.576 RESID 96 (T): HA 4.338 4.338 4.537 -0.199 RESID 96 (T): C 175.947 175.947 175.258 0.689 RESID 96 (T): CA 60.960 60.960 64.254 -3.294 RESID 96 (T): CB 69.280 69.280 70.910 -1.630 RESID 96 (T): H 7.794 7.794 7.986 -0.192 RESID 97 (E): N 123.314 123.314 119.567 3.747 RESID 97 (E): HA 4.317 4.317 4.423 -0.106 RESID 97 (E): C 176.907 176.907 176.775 0.132 RESID 97 (E): CA 58.680 58.680 57.880 0.800 RESID 97 (E): CB 30.790 30.790 31.053 -0.263 RESID 97 (E): H 8.913 8.913 8.351 0.562 RESID 98 (D): N 116.420 116.420 118.624 -2.204 RESID 98 (D): CA 54.190 54.190 54.066 0.124 RESID 98 (D): CB 41.500 41.500 41.230 0.271 RESID 98 (D): H 8.124 8.124 8.129 -0.005 RESID 99 (W): HA 4.420 4.420 4.529 -0.109 RESID 99 (W): C 176.495 176.495 174.628 1.867 RESID 99 (W): CA 59.430 59.430 59.039 0.390 RESID 99 (W): CB 29.580 29.580 30.138 -0.558 RESID 100 (S): N 120.993 120.993 120.398 0.595 RESID 100 (S): CA 55.370 55.370 54.612 0.758 RESID 100 (S): CB 64.860 64.860 64.393 0.467 RESID 100 (S): H 5.703 5.703 7.205 -1.502 RESID 101 (P): HA 4.193 4.193 3.820 0.373 RESID 101 (P): C 175.227 175.227 177.051 -1.824 RESID 101 (P): CA 63.700 63.700 64.810 -1.110 RESID 101 (P): CB 31.420 31.420 31.561 -0.140 RESID 102 (A): N 118.668 118.668 118.985 -0.317 RESID 102 (A): HA 4.094 4.094 4.133 -0.039 RESID 102 (A): C 178.797 178.797 177.767 1.030 RESID 102 (A): CA 52.830 52.830 53.147 -0.317 RESID 102 (A): CB 19.010 19.010 18.862 0.148 RESID 102 (A): H 7.290 7.290 7.292 -0.002 RESID 103 (L): N 119.365 119.365 118.869 0.496 RESID 103 (L): CA 54.210 54.210 54.190 0.020 RESID 103 (L): CB 41.710 41.710 42.464 -0.754 RESID 103 (L): H 7.263 7.263 7.369 -0.106 RESID 104 (S): HA 4.381 4.381 5.406 -1.025 RESID 104 (S): C 175.278 175.278 176.487 -1.209 RESID 104 (S): CA 56.500 56.500 56.079 0.421 RESID 104 (S): CB 66.770 66.770 66.691 0.079 RESID 105 (V): N 123.025 123.025 123.039 -0.014 RESID 105 (V): HA 3.612 3.612 3.877 -0.265 RESID 105 (V): C 179.053 179.053 177.804 1.249 RESID 105 (V): CA 68.070 68.070 67.867 0.203 RESID 105 (V): CB 31.620 31.620 31.840 -0.220 RESID 105 (V): H 9.841 9.841 9.383 0.458 RESID 106 (Q): N 121.218 121.218 120.313 0.905 RESID 106 (Q): HA 3.855 3.855 3.987 -0.132 RESID 106 (Q): C 177.698 177.698 178.236 -0.538 RESID 106 (Q): CA 61.130 61.130 59.535 1.595 RESID 106 (Q): CB 28.230 28.230 28.608 -0.378 RESID 106 (Q): H 9.109 9.109 8.821 0.288 RESID 107 (S): N 115.531 115.531 114.904 0.627 RESID 107 (S): C 177.828 177.828 176.746 1.082 RESID 107 (S): CA 62.500 62.500 61.645 0.855 RESID 107 (S): CB 62.670 62.670 62.692 -0.022 RESID 107 (S): H 8.209 8.209 8.052 0.157 RESID 108 (V): N 123.756 123.756 123.752 0.004 RESID 108 (V): HA 3.661 3.661 3.829 -0.168 RESID 108 (V): C 178.087 178.087 178.229 -0.142 RESID 108 (V): CA 66.970 66.970 66.843 0.127 RESID 108 (V): CB 31.710 31.710 31.726 -0.016 RESID 108 (V): H 8.256 8.256 8.132 0.124 RESID 109 (C): N 118.175 118.175 118.611 -0.436 RESID 109 (C): HA 3.935 3.935 4.274 -0.339 RESID 109 (C): C 176.918 176.918 176.964 -0.046 RESID 109 (C): CA 65.890 65.890 64.706 1.184 RESID 109 (C): CB 27.800 27.800 26.930 0.870 RESID 109 (C): H 8.781 8.781 8.515 0.266 RESID 110 (L): N 118.491 118.491 120.844 -2.353 RESID 110 (L): HA 4.110 4.110 3.931 0.179 RESID 110 (L): C 180.150 180.150 178.982 1.168 RESID 110 (L): CA 58.480 58.480 58.313 0.167 RESID 110 (L): CB 41.010 41.010 41.444 -0.434 RESID 110 (L): H 8.543 8.543 8.762 -0.219 RESID 111 (S): N 117.917 117.917 116.088 1.829 RESID 111 (S): C 177.009 177.009 176.710 0.299 RESID 111 (S): CA 63.050 63.050 62.644 0.406 RESID 111 (S): CB 62.980 62.980 62.801 0.179 RESID 111 (S): H 8.181 8.181 8.104 0.077 RESID 112 (I): N 124.764 124.764 122.773 1.991 RESID 112 (I): HA 3.673 3.673 3.603 0.070 RESID 112 (I): C 177.441 177.441 177.590 -0.149 RESID 112 (I): CA 65.430 65.430 65.460 -0.030 RESID 112 (I): CB 37.950 37.950 37.904 0.046 RESID 112 (I): H 8.249 8.249 7.978 0.271 RESID 113 (I): N 121.123 121.123 121.013 0.110 RESID 113 (I): HA 3.596 3.596 3.483 0.113 RESID 113 (I): C 179.525 179.525 178.288 1.237 RESID 113 (I): CA 66.260 66.260 65.876 0.384 RESID 113 (I): CB 38.780 38.780 37.569 1.211 RESID 113 (I): H 8.415 8.415 8.564 -0.149 RESID 114 (S): N 115.247 115.247 116.049 -0.802 RESID 114 (S): HA 4.300 4.300 4.193 0.107 RESID 114 (S): C 176.915 176.915 176.664 0.251 RESID 114 (S): CA 61.510 61.510 62.033 -0.523 RESID 114 (S): CB 62.990 62.990 63.075 -0.085 RESID 114 (S): H 8.241 8.241 8.314 -0.073 RESID 115 (M): N 122.921 122.921 121.433 1.488 RESID 115 (M): C 179.552 179.552 179.154 0.398 RESID 115 (M): CA 59.030 59.030 59.351 -0.321 RESID 115 (M): CB 33.040 33.040 32.760 0.281 RESID 115 (M): H 8.216 8.216 8.016 0.200 RESID 116 (L): N 120.553 120.553 120.163 0.390 RESID 116 (L): HA 4.077 4.077 4.039 0.038 RESID 116 (L): C 179.264 179.264 178.543 0.721 RESID 116 (L): CA 58.770 58.770 57.441 1.329 RESID 116 (L): CB 40.630 40.630 41.637 -1.007 RESID 116 (L): H 7.981 7.981 8.116 -0.135 RESID 117 (S): N 114.100 114.100 111.089 3.011 RESID 117 (S): HA 4.342 4.342 4.426 -0.084 RESID 117 (S): C 175.042 175.042 175.048 -0.006 RESID 117 (S): CA 61.700 61.700 60.051 1.649 RESID 117 (S): CB 63.120 63.120 63.983 -0.863 RESID 117 (S): H 8.467 8.467 7.897 0.570 RESID 118 (S): N 113.628 113.628 118.772 -5.144 RESID 118 (S): HA 4.485 4.485 4.724 -0.239 RESID 118 (S): C 174.142 174.142 174.286 -0.144 RESID 118 (S): CA 59.000 59.000 56.705 2.295 RESID 118 (S): CB 64.040 64.040 63.126 0.914 RESID 118 (S): H 8.037 8.037 7.980 0.057 RESID 119 (C): N 122.293 122.293 124.396 -2.103 RESID 119 (C): CA 59.190 59.190 57.784 1.406 RESID 119 (C): CB 28.270 28.270 29.410 -1.140 RESID 119 (C): H 7.250 7.250 8.202 -0.952 RESID 120 (K): HA 4.540 4.540 4.094 0.446 RESID 120 (K): C 176.345 176.345 176.152 0.193 RESID 120 (K): CA 65.050 65.050 57.327 7.723 RESID 120 (K): CB 33.550 33.550 32.364 1.186 RESID 121 (E): N 120.936 120.936 125.422 -4.486 RESID 121 (E): HA 4.229 4.229 4.243 -0.014 RESID 121 (E): C 174.053 174.053 175.800 -1.747 RESID 121 (E): CA 56.190 56.190 56.659 -0.469 RESID 121 (E): CB 32.690 32.690 30.772 1.918 RESID 121 (E): H 7.700 7.700 8.431 -0.731 RESID 122 (K): N 127.472 127.472 122.354 5.118 RESID 122 (K): HA 3.862 3.862 4.378 -0.516 RESID 122 (K): C 174.440 174.440 175.878 -1.438 RESID 122 (K): CA 58.280 58.280 55.972 2.308 RESID 122 (K): CB 32.410 32.410 33.225 -0.815 RESID 122 (K): H 8.890 8.890 8.411 0.479 RESID 123 (R): N 123.268 123.268 121.883 1.385 RESID 123 (R): HA 4.270 4.270 4.665 -0.395 RESID 123 (R): C 172.653 172.653 175.453 -2.800 RESID 123 (R): CA 54.580 54.580 55.194 -0.614 RESID 123 (R): CB 32.230 32.230 31.474 0.756 RESID 123 (R): H 6.841 6.841 8.427 -1.586 RESID 124 (R): N 116.787 116.787 121.335 -4.548 RESID 124 (R): CA 54.710 54.710 54.038 0.672 RESID 124 (R): CB 29.080 29.080 29.854 -0.774 RESID 124 (R): H 8.044 8.044 8.521 -0.477 RESID 126 (P): CA 64.800 64.800 63.797 1.004 RESID 126 (P): CB 31.780 31.780 32.220 -0.440 RESID 127 (D): N 115.165 115.165 119.514 -4.349 RESID 127 (D): HA 5.124 5.124 4.654 0.470 RESID 127 (D): C 172.871 172.871 176.043 -3.172 RESID 127 (D): CA 52.670 52.670 53.141 -0.471 RESID 127 (D): CB 39.140 39.140 41.029 -1.889 RESID 127 (D): H 8.711 8.711 7.879 0.832 RESID 128 (N): N 127.858 127.858 123.608 4.250 RESID 128 (N): CA 56.480 56.480 55.656 0.824 RESID 128 (N): CB 38.560 38.560 38.551 0.009 RESID 128 (N): H 8.502 8.502 8.912 -0.410 RESID 129 (S): C 176.346 176.346 176.166 0.180 RESID 129 (S): CA 62.330 62.330 61.260 1.070 RESID 130 (F): N 121.897 121.897 125.041 -3.144 RESID 130 (F): HA 4.120 4.120 4.177 -0.057 RESID 130 (F): C 177.740 177.740 176.649 1.091 RESID 130 (F): CA 60.960 60.960 61.792 -0.832 RESID 130 (F): CB 39.760 39.760 38.980 0.780 RESID 130 (F): H 8.022 8.022 8.245 -0.223 RESID 131 (Y): N 122.173 122.173 120.704 1.469 RESID 131 (Y): HA 3.746 3.746 3.986 -0.240 RESID 131 (Y): C 178.140 178.140 177.789 0.351 RESID 131 (Y): CA 62.290 62.290 61.805 0.485 RESID 131 (Y): CB 39.540 39.540 38.350 1.190 RESID 131 (Y): H 8.871 8.871 8.217 0.654 RESID 132 (V): N 116.993 116.993 118.371 -1.378 RESID 132 (V): C 178.082 178.082 177.933 0.149 RESID 132 (V): CA 66.330 66.330 66.670 -0.340 RESID 132 (V): CB 31.450 31.450 31.435 0.015 RESID 132 (V): H 8.551 8.551 7.810 0.741 RESID 133 (R): N 118.860 118.860 119.336 -0.476 RESID 133 (R): CA 58.980 58.980 59.892 -0.912 RESID 133 (R): CB 30.250 30.250 30.125 0.125 RESID 133 (R): H 7.545 7.545 8.397 -0.852 RESID 134 (T): CA 62.280 62.280 64.790 -2.510 RESID 134 (T): CB 69.790 69.790 68.040 1.750 RESID 135 (C): N 125.959 125.959 118.883 7.076 RESID 135 (C): CA 59.760 59.760 60.888 -1.128 RESID 135 (C): CB 39.010 39.010 28.069 10.941 RESID 135 (C): H 7.881 7.881 7.539 0.342 RESID 136 (N): HA 4.010 4.010 4.439 -0.429 RESID 136 (N): C 177.768 177.768 176.236 1.532 RESID 136 (N): CA 54.160 54.160 55.043 -0.883 RESID 136 (N): CB 38.470 38.470 37.884 0.586 RESID 137 (K): N 119.224 119.224 116.216 3.008 RESID 137 (K): HA 4.196 4.196 4.278 -0.082 RESID 137 (K): C 176.185 176.185 175.852 0.333 RESID 137 (K): CA 56.980 56.980 55.820 1.160 RESID 137 (K): CB 32.870 32.870 32.410 0.460 RESID 137 (K): H 7.678 7.678 7.658 0.020 RESID 138 (N): N 117.174 117.174 121.139 -3.965 RESID 138 (N): CA 51.530 51.530 50.074 1.456 RESID 138 (N): CB 38.940 38.940 38.471 0.469 RESID 138 (N): H 7.969 7.969 7.462 0.507 RESID 139 (P): HA 4.398 4.398 3.868 0.530 RESID 139 (P): C 177.335 177.335 177.404 -0.069 RESID 139 (P): CA 63.850 63.850 64.742 -0.892 RESID 139 (P): CB 32.110 32.110 31.718 0.392 RESID 140 (K): N 118.218 118.218 113.913 4.305 RESID 140 (K): HA 32.650 32.650 2.269 30.381 RESID 140 (K): C 176.564 176.564 177.258 -0.694 RESID 140 (K): CA 56.990 56.990 57.326 -0.336 RESID 140 (K): H 8.108 8.108 7.830 0.278 RESID 141 (K): N 119.276 119.276 116.418 2.858 RESID 141 (K): C 177.924 177.924 176.810 1.114 RESID 141 (K): CA 56.100 56.100 54.950 1.150 RESID 141 (K): CB 29.780 29.780 32.066 -2.286 RESID 141 (K): H 8.135 8.135 7.256 0.879 RESID 142 (T): N 115.380 115.380 118.207 -2.827 RESID 142 (T): CA 61.850 61.850 63.208 -1.357 RESID 142 (T): CB 69.660 69.660 69.159 0.501 RESID 142 (T): H 8.030 8.030 7.321 0.709 RESID 143 (K): C 178.955 178.955 176.877 2.078 RESID 144 (W): N 120.470 120.470 114.448 6.022 RESID 144 (W): C 176.557 176.557 175.397 1.160 RESID 144 (W): CA 57.870 57.870 54.939 2.931 RESID 144 (W): CB 33.000 33.000 28.829 4.171 RESID 144 (W): H 8.094 8.094 6.890 1.204 RESID 145 (W): N 120.330 120.330 125.106 -4.776 RESID 145 (W): CA 57.120 57.120 57.146 -0.026 RESID 145 (W): CB 32.850 32.850 29.869 2.981 RESID 145 (W): H 8.488 8.488 7.596 0.892 RESID 146 (Y): C 174.706 174.706 174.164 0.542 RESID 146 (Y): CA 57.430 57.430 57.312 0.118 RESID 146 (Y): CB 38.740 38.740 38.804 -0.064 RESID 147 (H): N 121.604 121.604 114.944 6.660 RESID 147 (H): HA 4.186 4.186 4.686 -0.500 RESID 147 (H): C 176.874 176.874 175.362 1.512 RESID 147 (H): CA 56.240 56.240 54.548 1.692 RESID 147 (H): CB 31.200 31.200 31.928 -0.728 RESID 147 (H): H 7.886 7.886 8.015 -0.129 RESID 148 (D): N 122.629 122.629 124.407 -1.778 RESID 148 (D): HA 4.544 4.544 4.554 -0.010 RESID 148 (D): C 175.661 175.661 175.500 0.161 RESID 148 (D): CA 54.180 54.180 53.843 0.337 RESID 148 (D): CB 41.680 41.680 39.312 2.369 RESID 148 (D): H 8.109 8.109 8.872 -0.763 RESID 149 (D): N 121.321 121.321 118.925 2.396 RESID 149 (D): HA 4.654 4.654 4.493 0.161 RESID 149 (D): C 176.551 176.551 176.230 0.321 RESID 149 (D): CA 54.610 54.610 55.752 -1.142 RESID 149 (D): CB 41.360 41.360 39.300 2.060 RESID 149 (D): H 8.395 8.395 8.247 0.148 RESID 150 (T): N 113.450 113.450 109.127 4.323 RESID 150 (T): HA 4.296 4.296 4.468 -0.172 RESID 150 (T): C 173.994 173.994 174.515 -0.521 RESID 150 (T): CA 62.310 62.310 62.543 -0.233 RESID 150 (T): CB 69.870 69.870 70.444 -0.574 RESID 150 (T): H 8.259 8.259 8.886 -0.627 N HA C CA CB H RESID 7 (R): -0.848 0.097 -0.137 0.596 -0.951 0.748 RESID 8 (L): -1.773 -0.396 -0.054 0.557 0.409 0.746 RESID 9 (Q): -0.898 0.054 0.013 -0.231 -0.013 -0.331 RESID 10 (K): -0.555 0.101 0.851 -0.130 0.195 -0.605 RESID 11 (E): 0.347 0.122 -0.017 1.452 0.963 0.553 RESID 12 (L): 1.328 ----- 0.287 0.007 -0.761 0.387 RESID 13 (L): 0.606 -0.152 0.138 0.108 0.548 -0.641 RESID 14 (A): -1.775 0.198 -3.341 -0.056 -0.130 -0.551 RESID 15 (L): 2.744 ----- ----- 0.408 0.562 -0.135 RESID 16 (Q): -0.951 0.020 0.206 0.370 0.805 0.021 RESID 17 (N): -1.600 -0.001 -0.155 -0.124 0.397 0.011 RESID 18 (D): 1.263 ----- ----- 1.345 -0.901 -0.120 RESID 21 (P): ----- -0.018 0.062 -0.250 -0.320 ----- RESID 22 (G): -0.798 ----- 0.419 1.004 ----- -0.132 RESID 23 (M): -2.358 0.183 0.525 0.551 0.692 0.114 RESID 24 (T): -10.175 0.005 0.447 -0.683 1.273 -0.341 RESID 25 (L): -2.380 -0.217 0.305 2.107 -0.113 0.567 RESID 26 (N): 0.170 ----- -0.576 1.851 0.901 -0.095 RESID 27 (E): -14.920 ----- ----- 0.577 ----- -0.918 RESID 30 (V): ----- ----- 0.705 -7.202 -0.988 ----- RESID 31 (Q): -0.353 ----- ----- 1.220 0.517 -0.995 RESID 34 (I): ----- -0.201 2.767 -5.785 4.598 ----- RESID 35 (T): -0.576 ----- ----- -0.885 -0.116 0.005 RESID 36 (Q): ----- 0.796 -0.166 0.523 1.770 ----- RESID 37 (W): -2.161 0.559 -0.443 0.137 1.084 0.169 RESID 38 (I): -0.608 0.146 ----- -0.933 -1.224 -0.196 RESID 39 (V): 0.420 -0.219 0.262 0.536 1.873 0.373 RESID 40 (D): -0.490 -0.374 -0.145 2.230 -0.731 0.371 RESID 41 (M): -1.039 0.022 -1.249 0.210 -0.460 -0.349 RESID 42 (E): 1.483 -0.013 0.019 -0.165 -0.235 0.255 RESID 43 (G): -2.415 ----- -0.119 -0.098 ----- 0.143 RESID 44 (A): 0.049 ----- ----- 0.475 -0.354 0.490 RESID 45 (P): ----- 0.042 0.054 -0.278 0.291 ----- RESID 46 (G): -1.878 ----- -0.443 0.682 ----- 0.142 RESID 47 (T): -4.206 0.187 0.008 0.373 2.228 -0.064 RESID 48 (L): -1.546 -0.025 -1.315 -0.619 -0.088 0.109 RESID 49 (Y): -1.566 -0.028 -0.761 -0.481 -0.558 -0.521 RESID 50 (E): 0.152 -0.602 -0.718 -0.101 0.799 -0.666 RESID 51 (G): -0.613 ----- -0.017 0.631 ----- -0.020 RESID 52 (E): -1.835 -0.302 ----- 0.504 1.733 -0.236 RESID 53 (K): -6.371 -0.185 -0.322 -0.436 0.568 -0.302 RESID 54 (F): -0.622 0.471 0.891 -2.175 1.429 0.234 RESID 55 (Q): -0.159 -0.052 0.014 1.732 2.260 1.522 RESID 56 (L): -1.055 -0.478 -0.640 0.189 0.765 0.475 RESID 57 (L): 1.590 -0.072 -0.172 0.350 0.140 -0.092 RESID 58 (F): -4.209 -0.195 -0.406 -0.061 3.278 -0.434 RESID 59 (K): -3.036 -0.094 0.133 0.194 0.680 0.131 RESID 60 (F): 2.480 -0.189 -0.765 0.879 0.124 0.318 RESID 61 (S): -1.261 ----- 0.361 0.224 0.716 -0.327 RESID 62 (S): 5.223 ----- ----- 1.624 ----- -0.450 RESID 63 (R): ----- -0.027 -1.690 0.873 -0.769 ----- RESID 64 (Y): -3.127 ----- ----- 1.944 -0.558 -0.453 RESID 65 (P): ----- -0.315 -0.906 1.076 2.396 ----- RESID 66 (F): 5.955 -0.314 -0.442 0.859 -2.056 0.562 RESID 67 (D): 0.662 -1.056 ----- -47.261 -7.970 -1.264 RESID 68 (S): 4.960 ----- ----- -0.248 -1.223 -0.143 RESID 69 (P): ----- 0.279 ----- -0.222 -0.014 ----- RESID 70 (Q): -1.112 ----- ----- 0.451 0.589 -0.042 RESID 71 (V): ----- -0.219 ----- -0.631 -0.017 ----- RESID 72 (M): -1.829 -0.232 0.104 0.646 -1.522 -0.035 RESID 73 (F): -3.097 0.454 0.578 1.103 0.283 0.422 RESID 74 (T): -10.376 0.149 0.557 -1.662 1.135 0.749 RESID 75 (G): -4.273 ----- 0.851 -0.476 ----- 0.104 RESID 76 (E): -2.885 -0.263 1.297 1.864 0.478 -0.118 RESID 77 (N): -0.731 0.280 2.498 -0.622 0.543 0.606 RESID 78 (I): -6.354 ----- ----- 1.293 5.213 -0.546 RESID 79 (P): ----- ----- 0.235 0.687 -1.688 ----- RESID 80 (V): 1.557 ----- ----- -0.122 -1.791 -0.283 RESID 82 (P): ----- ----- -0.351 0.152 0.052 ----- RESID 83 (H): 7.788 0.010 -0.720 -0.759 0.278 2.430 RESID 84 (V): -0.548 0.020 0.453 -0.055 0.580 0.505 RESID 85 (Y): 1.260 -0.073 1.706 2.108 0.660 0.066 RESID 86 (S): -1.698 -0.295 -0.513 1.275 -0.962 1.230 RESID 87 (N): 0.529 ----- -0.115 -0.100 -0.424 -0.724 RESID 88 (G): 0.377 ----- 0.281 0.579 ----- 0.366 RESID 89 (H): -2.467 ----- ----- -1.245 1.124 -1.223 RESID 90 (I): ----- -0.350 -1.581 -1.597 -0.555 ----- RESID 91 (C): -5.605 ----- ----- 4.796 7.963 -1.554 RESID 92 (L): ----- -0.096 -0.851 5.896 -3.797 ----- RESID 93 (S): -11.694 -0.040 1.637 1.096 ----- 0.045 RESID 94 (I): 4.587 169.097 ----- 1.918 0.750 -0.089 RESID 95 (L): -5.836 0.148 1.374 -0.197 -0.585 -0.529 RESID 96 (T): -2.576 -0.199 0.689 -3.294 -1.630 -0.192 RESID 97 (E): 3.747 -0.106 0.132 0.800 -0.263 0.562 RESID 98 (D): -2.204 ----- ----- 0.124 0.271 -0.005 RESID 99 (W): ----- -0.109 1.867 0.390 -0.558 ----- RESID 100 (S): 0.595 ----- ----- 0.758 0.467 -1.502 RESID 101 (P): ----- 0.373 -1.824 -1.110 -0.140 ----- RESID 102 (A): -0.317 -0.039 1.030 -0.317 0.148 -0.002 RESID 103 (L): 0.496 ----- ----- 0.020 -0.754 -0.106 RESID 104 (S): ----- -1.025 -1.209 0.421 0.079 ----- RESID 105 (V): -0.014 -0.265 1.249 0.203 -0.220 0.458 RESID 106 (Q): 0.905 -0.132 -0.538 1.595 -0.378 0.288 RESID 107 (S): 0.627 ----- 1.082 0.855 -0.022 0.157 RESID 108 (V): 0.004 -0.168 -0.142 0.127 -0.016 0.124 RESID 109 (C): -0.436 -0.339 -0.046 1.184 0.870 0.266 RESID 110 (L): -2.353 0.179 1.168 0.167 -0.434 -0.219 RESID 111 (S): 1.829 ----- 0.299 0.406 0.179 0.077 RESID 112 (I): 1.991 0.070 -0.149 -0.030 0.046 0.271 RESID 113 (I): 0.110 0.113 1.237 0.384 1.211 -0.149 RESID 114 (S): -0.802 0.107 0.251 -0.523 -0.085 -0.073 RESID 115 (M): 1.488 ----- 0.398 -0.321 0.281 0.200 RESID 116 (L): 0.390 0.038 0.721 1.329 -1.007 -0.135 RESID 117 (S): 3.011 -0.084 -0.006 1.649 -0.863 0.570 RESID 118 (S): -5.144 -0.239 -0.144 2.295 0.914 0.057 RESID 119 (C): -2.103 ----- ----- 1.406 -1.140 -0.952 RESID 120 (K): ----- 0.446 0.193 7.723 1.186 ----- RESID 121 (E): -4.486 -0.014 -1.747 -0.469 1.918 -0.731 RESID 122 (K): 5.118 -0.516 -1.438 2.308 -0.815 0.479 RESID 123 (R): 1.385 -0.395 -2.800 -0.614 0.756 -1.586 RESID 124 (R): -4.548 ----- ----- 0.672 -0.774 -0.477 RESID 126 (P): ----- ----- ----- 1.004 -0.440 ----- RESID 127 (D): -4.349 0.470 -3.172 -0.471 -1.889 0.832 RESID 128 (N): 4.250 ----- ----- 0.824 0.009 -0.410 RESID 129 (S): ----- ----- 0.180 1.070 ----- ----- RESID 130 (F): -3.144 -0.057 1.091 -0.832 0.780 -0.223 RESID 131 (Y): 1.469 -0.240 0.351 0.485 1.190 0.654 RESID 132 (V): -1.378 ----- 0.149 -0.340 0.015 0.741 RESID 133 (R): -0.476 ----- ----- -0.912 0.125 -0.852 RESID 134 (T): ----- ----- ----- -2.510 1.750 ----- RESID 135 (C): 7.076 ----- ----- -1.128 10.941 0.342 RESID 136 (N): ----- -0.429 1.532 -0.883 0.586 ----- RESID 137 (K): 3.008 -0.082 0.333 1.160 0.460 0.020 RESID 138 (N): -3.965 ----- ----- 1.456 0.469 0.507 RESID 139 (P): ----- 0.530 -0.069 -0.892 0.392 ----- RESID 140 (K): 4.305 30.381 -0.694 -0.336 ----- 0.278 RESID 141 (K): 2.858 ----- 1.114 1.150 -2.286 0.879 RESID 142 (T): -2.827 ----- ----- -1.357 0.501 0.709 RESID 143 (K): ----- ----- 2.078 ----- ----- ----- RESID 144 (W): 6.022 ----- 1.160 2.931 4.171 1.204 RESID 145 (W): -4.776 ----- ----- -0.026 2.981 0.892 RESID 146 (Y): ----- ----- 0.542 0.118 -0.064 ----- RESID 147 (H): 6.660 -0.500 1.512 1.692 -0.728 -0.129 RESID 148 (D): -1.778 -0.010 0.161 0.337 2.369 -0.763 RESID 149 (D): 2.396 0.161 0.321 -1.142 2.060 0.148 RESID 150 (T): 4.323 -0.172 -0.521 -0.233 -0.574 -0.627 DATA CS_STAT_INFO N RMS: 3.676 ppm Count: 112 Average Difference: 0.667 +/- 3.632 ppm DATA CS_STAT_INFO HA RMS: 17.723 ppm Count: 94 Average Difference: -2.071 +/- 17.696 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 104 Average Difference: -0.049 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 4.355 ppm Count: 136 Average Difference: 0.038 +/- 4.371 ppm DATA CS_STAT_INFO CB RMS: 1.907 ppm Count: 125 Average Difference: -0.352 +/- 1.882 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 112 Average Difference: -0.009 +/- 0.613 ppm