For BMRB entry 18329: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 25 (A): N 125.000 125.000 127.177 -2.177 RESID 25 (A): HA 4.370 4.370 4.355 0.015 RESID 25 (A): CA 52.300 52.300 52.362 -0.062 RESID 25 (A): CB 19.700 19.700 17.799 1.901 RESID 25 (A): H 8.690 8.690 8.228 0.462 RESID 26 (G): N 106.920 106.920 108.905 -1.985 RESID 26 (G): CA 44.000 44.000 45.554 -1.554 RESID 26 (G): H 7.940 7.940 7.951 -0.011 RESID 27 (L): N 119.140 119.140 123.819 -4.679 RESID 27 (L): HA 4.410 4.410 4.451 -0.041 RESID 27 (L): C 177.100 177.100 175.851 1.249 RESID 27 (L): CA 54.400 54.400 55.321 -0.921 RESID 27 (L): CB 42.100 42.100 43.052 -0.952 RESID 27 (L): H 8.210 8.210 8.566 -0.356 RESID 28 (T): N 112.940 112.940 111.330 1.610 RESID 28 (T): HA 4.650 4.650 3.899 0.751 RESID 28 (T): C 175.500 175.500 174.958 0.542 RESID 28 (T): CA 60.100 60.100 62.654 -2.554 RESID 28 (T): CB 72.600 72.600 68.273 4.327 RESID 28 (T): H 9.220 9.220 7.971 1.249 RESID 29 (G): N 108.230 108.230 108.587 -0.357 RESID 29 (G): C 174.800 174.800 175.320 -0.520 RESID 29 (G): CA 46.000 46.000 44.764 1.236 RESID 29 (G): H 8.520 8.520 8.580 -0.060 RESID 30 (A): HA 4.040 4.040 4.300 -0.260 RESID 30 (A): CA 54.800 54.800 53.648 1.152 RESID 30 (A): CB 18.200 18.200 18.775 -0.575 RESID 31 (T): N 116.970 116.970 115.588 1.382 RESID 31 (T): HA 3.740 3.740 3.850 -0.110 RESID 31 (T): C 175.300 175.300 176.526 -1.226 RESID 31 (T): CA 67.000 67.000 66.380 0.620 RESID 31 (T): CB 68.700 68.700 68.557 0.143 RESID 31 (T): H 8.110 8.110 8.158 -0.048 RESID 32 (K): N 120.540 120.540 121.725 -1.185 RESID 32 (K): HA 3.590 3.590 4.071 -0.481 RESID 32 (K): C 176.900 176.900 178.432 -1.532 RESID 32 (K): CA 59.800 59.800 59.185 0.615 RESID 32 (K): CB 32.400 32.400 32.003 0.397 RESID 32 (K): H 6.860 6.860 7.598 -0.738 RESID 33 (I): N 115.940 115.940 115.654 0.286 RESID 33 (I): HA 3.710 3.710 3.809 -0.099 RESID 33 (I): C 179.000 179.000 177.798 1.202 RESID 33 (I): CA 64.000 64.000 64.361 -0.361 RESID 33 (I): CB 38.000 38.000 37.404 0.596 RESID 33 (I): H 7.380 7.380 7.955 -0.575 RESID 34 (R): N 118.350 118.350 121.201 -2.851 RESID 34 (R): HA 4.040 4.040 4.065 -0.025 RESID 34 (R): C 180.000 180.000 178.809 1.191 RESID 34 (R): CA 59.400 59.400 59.704 -0.304 RESID 34 (R): CB 30.300 30.300 30.255 0.045 RESID 34 (R): H 8.250 8.250 8.015 0.235 RESID 35 (L): N 117.420 117.420 119.046 -1.626 RESID 35 (L): HA 4.170 4.170 4.066 0.104 RESID 35 (L): C 179.000 179.000 179.065 -0.065 RESID 35 (L): CA 58.000 58.000 57.591 0.409 RESID 35 (L): CB 40.800 40.800 41.785 -0.985 RESID 35 (L): H 8.340 8.340 7.817 0.523 RESID 36 (E): N 117.890 117.890 120.140 -2.250 RESID 36 (E): HA 4.020 4.020 4.056 -0.036 RESID 36 (E): C 180.100 180.100 179.054 1.046 RESID 36 (E): CA 60.200 60.200 59.633 0.567 RESID 36 (E): CB 28.300 28.300 29.312 -1.012 RESID 36 (E): H 8.610 8.610 7.965 0.645 RESID 37 (R): N 121.100 121.100 118.107 2.993 RESID 37 (R): HA 4.240 4.240 4.070 0.170 RESID 37 (R): C 178.100 178.100 178.874 -0.774 RESID 37 (R): CA 58.500 58.500 59.503 -1.003 RESID 37 (R): CB 30.200 30.200 30.256 -0.056 RESID 37 (R): H 7.980 7.980 7.969 0.011 RESID 38 (S): N 115.420 115.420 114.027 1.393 RESID 38 (S): HA 4.380 4.380 4.594 -0.214 RESID 38 (S): C 177.300 177.300 175.631 1.669 RESID 38 (S): CA 62.200 62.200 60.639 1.561 RESID 38 (S): CB 63.200 63.200 63.220 -0.020 RESID 38 (S): H 8.230 8.230 7.947 0.283 RESID 39 (A): N 123.970 123.970 123.596 0.374 RESID 39 (A): HA 3.630 3.630 4.244 -0.614 RESID 39 (A): C 179.500 179.500 179.862 -0.362 RESID 39 (A): CA 54.700 54.700 54.556 0.144 RESID 39 (A): CB 18.000 18.000 18.788 -0.788 RESID 39 (A): H 8.280 8.280 7.912 0.368 RESID 40 (K): N 121.690 121.690 119.779 1.911 RESID 40 (K): HA 4.090 4.090 3.980 0.110 RESID 40 (K): C 178.000 178.000 178.229 -0.229 RESID 40 (K): CA 58.400 58.400 59.753 -1.353 RESID 40 (K): CB 31.800 31.800 32.153 -0.353 RESID 40 (K): H 7.930 7.930 7.832 0.098 RESID 41 (D): N 118.730 118.730 118.026 0.704 RESID 41 (D): HA 4.360 4.360 4.456 -0.096 RESID 41 (D): C 179.900 179.900 178.544 1.356 RESID 41 (D): CA 57.700 57.700 56.733 0.967 RESID 41 (D): CB 39.600 39.600 40.203 -0.603 RESID 41 (D): H 8.320 8.320 7.721 0.599 RESID 42 (I): N 118.180 118.180 119.118 -0.938 RESID 42 (I): HA 3.690 3.690 3.752 -0.062 RESID 42 (I): C 177.400 177.400 177.804 -0.404 RESID 42 (I): CA 65.200 65.200 64.826 0.374 RESID 42 (I): CB 37.900 37.900 36.812 1.088 RESID 42 (I): H 7.420 7.420 7.894 -0.474 RESID 43 (T): N 113.360 113.360 111.472 1.888 RESID 43 (T): HA 3.770 3.770 4.052 -0.282 RESID 43 (T): C 177.800 177.800 176.634 1.166 RESID 43 (T): CA 66.400 66.400 65.350 1.050 RESID 43 (T): CB 67.400 67.400 68.731 -1.331 RESID 43 (T): H 7.610 7.610 7.472 0.138 RESID 44 (D): N 123.650 123.650 121.719 1.931 RESID 44 (D): HA 4.410 4.410 4.434 -0.024 RESID 44 (D): C 179.200 179.200 178.655 0.545 RESID 44 (D): CA 57.200 57.200 57.156 0.044 RESID 44 (D): CB 39.600 39.600 40.156 -0.556 RESID 44 (D): H 9.260 9.260 8.322 0.938 RESID 45 (E): N 123.560 123.560 118.982 4.578 RESID 45 (E): HA 4.370 4.370 4.186 0.184 RESID 45 (E): C 178.500 178.500 179.471 -0.971 RESID 45 (E): CA 58.200 58.200 58.759 -0.559 RESID 45 (E): CB 29.200 29.200 29.737 -0.537 RESID 45 (E): H 7.750 7.750 7.806 -0.056 RESID 46 (I): N 119.940 119.940 115.971 3.969 RESID 46 (I): HA 3.620 3.620 3.714 -0.094 RESID 46 (I): C 177.600 177.600 177.378 0.222 RESID 46 (I): CA 65.600 65.600 64.466 1.133 RESID 46 (I): CB 37.000 37.000 37.269 -0.269 RESID 46 (I): H 8.360 8.360 7.333 1.027 RESID 47 (D): N 120.730 120.730 120.848 -0.118 RESID 47 (D): HA 4.400 4.400 4.410 -0.010 RESID 47 (D): C 178.900 178.900 178.179 0.721 RESID 47 (D): CA 57.500 57.500 57.102 0.398 RESID 47 (D): CB 39.900 39.900 40.177 -0.277 RESID 47 (D): H 8.280 8.280 8.108 0.172 RESID 48 (A): N 123.870 123.870 121.759 2.111 RESID 48 (A): HA 4.120 4.120 4.070 0.050 RESID 48 (A): C 180.400 180.400 179.454 0.946 RESID 48 (A): CA 55.500 55.500 54.767 0.733 RESID 48 (A): CB 17.800 17.800 18.215 -0.415 RESID 48 (A): H 7.880 7.880 7.628 0.252 RESID 49 (I): N 121.970 121.970 117.977 3.993 RESID 49 (I): HA 3.730 3.730 3.606 0.124 RESID 49 (I): C 178.400 178.400 177.887 0.513 RESID 49 (I): CA 65.900 65.900 65.050 0.850 RESID 49 (I): CB 37.500 37.500 37.687 -0.187 RESID 49 (I): H 8.710 8.710 7.448 1.262 RESID 50 (K): N 119.820 119.820 119.950 -0.130 RESID 50 (K): HA 3.880 3.880 3.618 0.262 RESID 50 (K): C 179.900 179.900 179.138 0.762 RESID 50 (K): CA 60.400 60.400 59.389 1.011 RESID 50 (K): CB 31.900 31.900 31.881 0.019 RESID 50 (K): H 8.540 8.540 7.701 0.839 RESID 51 (K): N 121.960 121.960 118.276 3.684 RESID 51 (K): HA 4.090 4.090 4.009 0.081 RESID 51 (K): C 179.200 179.200 179.111 0.089 RESID 51 (K): CA 59.300 59.300 58.664 0.636 RESID 51 (K): CB 31.400 31.400 31.944 -0.544 RESID 51 (K): H 8.070 8.070 7.355 0.715 RESID 52 (D): N 121.710 121.710 119.074 2.636 RESID 52 (D): HA 4.470 4.470 4.468 0.002 RESID 52 (D): C 178.500 178.500 178.736 -0.236 RESID 52 (D): CA 57.000 57.000 56.713 0.287 RESID 52 (D): CB 41.000 41.000 40.970 0.030 RESID 52 (D): H 8.340 8.340 7.934 0.406 RESID 53 (A): N 121.990 121.990 121.754 0.236 RESID 53 (A): HA 3.340 3.340 3.845 -0.505 RESID 53 (A): C 179.500 179.500 179.255 0.245 RESID 53 (A): CA 55.100 55.100 54.482 0.618 RESID 53 (A): CB 18.100 18.100 17.848 0.252 RESID 53 (A): H 8.800 8.800 8.202 0.598 RESID 54 (A): N 119.970 119.970 120.773 -0.803 RESID 54 (A): HA 4.150 4.150 4.002 0.148 RESID 54 (A): C 181.600 181.600 178.788 2.812 RESID 54 (A): CA 54.700 54.700 54.245 0.455 RESID 54 (A): CB 17.800 17.800 18.376 -0.576 RESID 54 (A): H 7.730 7.730 7.322 0.408 RESID 55 (L): N 119.660 119.660 117.666 1.994 RESID 55 (L): HA 4.140 4.140 4.040 0.100 RESID 55 (L): C 179.100 179.100 177.301 1.799 RESID 55 (L): CA 57.000 57.000 56.898 0.102 RESID 55 (L): CB 41.900 41.900 41.920 -0.020 RESID 55 (L): H 7.660 7.660 7.342 0.318 RESID 56 (K): N 117.160 117.160 118.015 -0.855 RESID 56 (K): HA 4.210 4.210 4.404 -0.194 RESID 56 (K): C 176.600 176.600 175.906 0.694 RESID 56 (K): CA 56.100 56.100 54.972 1.128 RESID 56 (K): CB 33.200 33.200 33.930 -0.730 RESID 56 (K): H 7.610 7.610 7.278 0.332 RESID 57 (G): N 108.680 108.680 110.331 -1.651 RESID 57 (G): C 174.400 174.400 173.896 0.504 RESID 57 (G): CA 46.200 46.200 45.250 0.950 RESID 57 (G): H 7.710 7.710 8.470 -0.760 RESID 58 (V): N 121.000 121.000 124.280 -3.280 RESID 58 (V): HA 3.900 3.900 4.332 -0.432 RESID 58 (V): C 174.200 174.200 175.291 -1.091 RESID 58 (V): CA 61.500 61.500 60.538 0.962 RESID 58 (V): CB 32.800 32.800 34.507 -1.707 RESID 58 (V): H 7.990 7.990 7.494 0.496 RESID 59 (N): N 124.960 124.960 124.969 -0.009 RESID 59 (N): HA 4.670 4.670 4.574 0.096 RESID 59 (N): C 175.700 175.700 176.053 -0.353 RESID 59 (N): CA 51.600 51.600 54.333 -2.733 RESID 59 (N): CB 39.100 39.100 38.808 0.292 RESID 59 (N): H 8.460 8.460 8.504 -0.044 RESID 60 (F): N 124.460 124.460 121.075 3.385 RESID 60 (F): HA 4.140 4.140 4.233 -0.093 RESID 60 (F): C 177.000 177.000 173.635 3.365 RESID 60 (F): CA 60.400 60.400 59.391 1.009 RESID 60 (F): CB 39.200 39.200 37.891 1.309 RESID 60 (F): H 8.780 8.780 8.229 0.551 RESID 61 (D): N 119.270 119.270 119.805 -0.535 RESID 61 (D): HA 4.490 4.490 4.315 0.175 RESID 61 (D): C 177.000 177.000 174.498 2.502 RESID 61 (D): CA 55.500 55.500 54.431 1.069 RESID 61 (D): CB 40.000 40.000 40.988 -0.988 RESID 61 (D): H 8.400 8.400 7.666 0.734 RESID 62 (A): N 122.020 122.020 121.846 0.174 RESID 62 (A): HA 4.200 4.200 3.933 0.267 RESID 62 (A): C 178.300 178.300 177.125 1.175 RESID 62 (A): CA 52.900 52.900 52.737 0.163 RESID 62 (A): CB 18.500 18.500 17.402 1.098 RESID 62 (A): H 7.740 7.740 8.151 -0.411 RESID 63 (F): N 116.940 116.940 116.250 0.690 RESID 63 (F): HA 4.380 4.380 4.382 -0.002 RESID 63 (F): C 176.100 176.100 175.492 0.608 RESID 63 (F): CA 58.300 58.300 57.298 1.002 RESID 63 (F): CB 38.800 38.800 38.925 -0.125 RESID 63 (F): H 7.730 7.730 7.809 -0.079 RESID 64 (K): N 119.840 119.840 121.274 -1.434 RESID 64 (K): HA 4.220 4.220 4.186 0.034 RESID 64 (K): C 176.100 176.100 176.935 -0.835 RESID 64 (K): CA 56.600 56.600 57.067 -0.467 RESID 64 (K): CB 32.900 32.900 32.515 0.385 RESID 64 (K): H 7.650 7.650 7.524 0.126 RESID 65 (D): N 120.770 120.770 122.429 -1.659 RESID 65 (D): HA 4.570 4.570 4.231 0.339 RESID 65 (D): C 176.100 176.100 175.871 0.229 RESID 65 (D): CA 54.200 54.200 56.435 -2.235 RESID 65 (D): CB 40.900 40.900 40.959 -0.058 RESID 65 (D): H 8.030 8.030 8.768 -0.738 RESID 66 (K): N 122.070 122.070 121.511 0.559 RESID 66 (K): HA 4.280 4.280 4.525 -0.245 RESID 66 (K): C 176.800 176.800 175.353 1.447 RESID 66 (K): CA 56.500 56.500 55.694 0.806 RESID 66 (K): CB 32.800 32.800 34.931 -2.131 RESID 66 (K): H 8.180 8.180 8.254 -0.074 RESID 67 (K): N 122.170 122.170 123.654 -1.484 RESID 67 (K): HA 4.350 4.350 4.413 -0.063 RESID 67 (K): C 177.000 177.000 176.059 0.941 RESID 67 (K): CA 56.600 56.600 56.278 0.322 RESID 67 (K): CB 32.800 32.800 33.062 -0.262 RESID 67 (K): H 8.460 8.460 8.345 0.115 RESID 68 (T): N 114.390 114.390 116.617 -2.227 RESID 68 (T): HA 4.330 4.330 4.560 -0.230 RESID 68 (T): C 175.200 175.200 174.362 0.838 RESID 68 (T): CA 62.000 62.000 62.053 -0.053 RESID 68 (T): CB 69.900 69.900 70.398 -0.498 RESID 68 (T): H 8.120 8.120 8.078 0.042 RESID 69 (G): N 111.200 111.200 113.386 -2.186 RESID 69 (G): CA 45.200 45.200 45.312 -0.112 RESID 69 (G): H 8.450 8.450 8.167 0.283 RESID 70 (S): CA 58.400 58.400 59.193 -0.793 RESID 70 (S): CB 64.000 64.000 62.670 1.330 RESID 71 (G): N 111.200 111.200 110.710 0.490 RESID 71 (G): CA 45.000 45.000 45.578 -0.578 RESID 71 (G): H 8.580 8.580 8.666 -0.086 RESID 72 (V): N 118.910 118.910 122.267 -3.357 RESID 72 (V): HA 4.130 4.130 3.942 0.188 RESID 72 (V): C 176.100 176.100 177.389 -1.289 RESID 72 (V): CA 62.100 62.100 63.468 -1.369 RESID 72 (V): CB 32.500 32.500 31.682 0.818 RESID 72 (V): H 7.860 7.860 8.239 -0.379 RESID 73 (S): N 118.500 118.500 121.152 -2.652 RESID 73 (S): C 176.100 176.100 175.017 1.083 RESID 73 (S): CA 58.300 58.300 61.155 -2.855 RESID 73 (S): CB 63.800 63.800 61.919 1.881 RESID 73 (S): H 8.300 8.300 8.913 -0.613 RESID 74 (E): N 122.560 122.560 125.808 -3.248 RESID 74 (E): HA 4.270 4.270 4.238 0.032 RESID 74 (E): CA 55.700 55.700 55.116 0.584 RESID 74 (E): CB 30.500 30.500 28.836 1.664 RESID 74 (E): H 8.360 8.360 8.220 0.140 RESID 75 (N): N 122.830 122.830 124.680 -1.850 RESID 75 (N): HA 4.820 4.820 4.514 0.306 RESID 75 (N): C 174.800 174.800 174.720 0.080 RESID 75 (N): CA 51.400 51.400 52.627 -1.227 RESID 75 (N): CB 39.200 39.200 37.832 1.368 RESID 75 (N): H 8.450 8.450 8.093 0.357 RESID 76 (P): HA 4.180 4.180 4.200 -0.020 RESID 76 (P): CA 65.200 65.200 64.331 0.869 RESID 76 (P): CB 32.000 32.000 31.422 0.578 RESID 77 (F): N 118.060 118.060 119.211 -1.151 RESID 77 (F): HA 4.270 4.270 4.260 0.010 RESID 77 (F): C 177.500 177.500 177.030 0.470 RESID 77 (F): CA 61.500 61.500 61.333 0.167 RESID 77 (F): CB 39.400 39.400 39.023 0.377 RESID 77 (F): H 8.430 8.430 7.884 0.546 RESID 78 (I): N 119.350 119.350 118.859 0.491 RESID 78 (I): HA 3.500 3.500 3.697 -0.197 RESID 78 (I): C 177.400 177.400 177.735 -0.335 RESID 78 (I): CA 63.500 63.500 65.377 -1.877 RESID 78 (I): CB 37.000 37.000 37.564 -0.564 RESID 78 (I): H 7.540 7.540 7.833 -0.293 RESID 79 (L): N 118.450 118.450 120.350 -1.900 RESID 79 (L): HA 4.150 4.150 3.957 0.193 RESID 79 (L): C 179.200 179.200 179.346 -0.146 RESID 79 (L): CA 57.800 57.800 58.461 -0.661 RESID 79 (L): CB 41.100 41.100 41.385 -0.285 RESID 79 (L): H 7.260 7.260 8.058 -0.798 RESID 80 (E): N 117.980 117.980 117.691 0.289 RESID 80 (E): HA 3.650 3.650 3.823 -0.173 RESID 80 (E): C 178.700 178.700 179.000 -0.300 RESID 80 (E): CA 59.300 59.300 59.240 0.059 RESID 80 (E): CB 29.500 29.500 29.462 0.038 RESID 80 (E): H 7.890 7.890 8.333 -0.443 RESID 81 (A): N 122.040 122.040 122.432 -0.392 RESID 81 (A): HA 3.800 3.800 3.919 -0.119 RESID 81 (A): C 179.500 179.500 179.034 0.466 RESID 81 (A): CA 55.200 55.200 54.871 0.329 RESID 81 (A): CB 18.800 18.800 18.041 0.758 RESID 81 (A): H 8.400 8.400 8.117 0.283 RESID 82 (K): N 116.000 116.000 117.826 -1.826 RESID 82 (K): HA 3.850 3.850 4.034 -0.184 RESID 82 (K): C 180.300 180.300 178.803 1.497 RESID 82 (K): CA 61.100 61.100 59.286 1.814 RESID 82 (K): CB 32.200 32.200 32.469 -0.269 RESID 82 (K): H 8.000 8.000 8.255 -0.255 RESID 83 (V): N 122.920 122.920 118.770 4.150 RESID 83 (V): HA 3.330 3.330 3.838 -0.508 RESID 83 (V): C 178.300 178.300 178.028 0.272 RESID 83 (V): CA 67.900 67.900 65.526 2.374 RESID 83 (V): CB 31.200 31.200 31.976 -0.776 RESID 83 (V): H 8.110 8.110 7.475 0.635 RESID 84 (R): N 121.770 121.770 119.730 2.040 RESID 84 (R): C 179.500 179.500 178.641 0.859 RESID 84 (R): CA 59.200 59.200 59.276 -0.076 RESID 84 (R): CB 30.800 30.800 30.049 0.751 RESID 84 (R): H 8.710 8.710 7.326 1.384 RESID 85 (A): N 119.450 119.450 120.615 -1.165 RESID 85 (A): HA 3.890 3.890 4.120 -0.230 RESID 85 (A): C 179.500 179.500 178.856 0.644 RESID 85 (A): CA 55.000 55.000 55.276 -0.277 RESID 85 (A): CB 19.000 19.000 18.630 0.370 RESID 85 (A): H 8.700 8.700 8.350 0.350 RESID 86 (T): N 106.650 106.650 110.313 -3.663 RESID 86 (T): HA 3.970 3.970 4.164 -0.194 RESID 86 (T): C 177.700 177.700 176.432 1.268 RESID 86 (T): CA 66.000 66.000 65.320 0.679 RESID 86 (T): CB 68.200 68.200 68.353 -0.153 RESID 86 (T): H 8.150 8.150 7.657 0.492 RESID 87 (T): N 120.430 120.430 119.625 0.805 RESID 87 (T): HA 4.050 4.050 3.999 0.051 RESID 87 (T): C 176.800 176.800 176.206 0.594 RESID 87 (T): CA 67.300 67.300 67.294 0.006 RESID 87 (T): CB 68.600 68.600 68.135 0.465 RESID 87 (T): H 7.920 7.920 7.731 0.189 RESID 88 (V): N 119.230 119.230 120.368 -1.138 RESID 88 (V): HA 3.980 3.980 3.846 0.134 RESID 88 (V): C 178.500 178.500 177.035 1.465 RESID 88 (V): CA 65.600 65.600 64.827 0.773 RESID 88 (V): CB 31.700 31.700 31.142 0.558 RESID 88 (V): H 7.380 7.380 7.454 -0.074 RESID 89 (A): N 124.260 124.260 122.296 1.964 RESID 89 (A): HA 4.250 4.250 3.930 0.320 RESID 89 (A): C 179.900 179.900 179.127 0.773 RESID 89 (A): CA 54.900 54.900 55.119 -0.219 RESID 89 (A): CB 19.500 19.500 18.192 1.308 RESID 89 (A): H 8.390 8.390 7.557 0.833 RESID 90 (E): N 120.180 120.180 118.880 1.300 RESID 90 (E): HA 3.720 3.720 3.989 -0.269 RESID 90 (E): C 177.600 177.600 178.940 -1.340 RESID 90 (E): CA 59.900 59.900 59.424 0.476 RESID 90 (E): CB 28.300 28.300 29.349 -1.049 RESID 90 (E): H 8.520 8.520 8.267 0.253 RESID 91 (K): N 116.340 116.340 118.344 -2.004 RESID 91 (K): HA 3.960 3.960 3.982 -0.022 RESID 91 (K): C 179.200 179.200 178.999 0.201 RESID 91 (K): CA 59.800 59.800 59.242 0.558 RESID 91 (K): CB 32.000 32.000 32.237 -0.237 RESID 91 (K): H 7.210 7.210 7.510 -0.300 RESID 92 (F): N 120.990 120.990 119.165 1.825 RESID 92 (F): HA 4.510 4.510 4.213 0.297 RESID 92 (F): C 175.100 175.100 177.423 -2.323 RESID 92 (F): CA 59.800 59.800 61.355 -1.555 RESID 92 (F): CB 39.200 39.200 38.900 0.300 RESID 92 (F): H 7.180 7.180 7.522 -0.342 RESID 93 (V): N 120.330 120.330 119.263 1.067 RESID 93 (V): HA 3.090 3.090 3.636 -0.546 RESID 93 (V): C 177.500 177.500 177.794 -0.294 RESID 93 (V): CA 66.900 66.900 66.810 0.090 RESID 93 (V): CB 31.400 31.400 31.403 -0.003 RESID 93 (V): H 7.930 7.930 7.619 0.311 RESID 94 (I): N 120.410 120.410 119.062 1.348 RESID 94 (I): HA 3.830 3.830 3.576 0.254 RESID 94 (I): C 177.700 177.700 177.392 0.308 RESID 94 (I): CA 65.000 65.000 65.222 -0.221 RESID 94 (I): CB 37.300 37.300 37.009 0.291 RESID 94 (I): H 8.180 8.180 7.415 0.765 RESID 95 (A): N 122.440 122.440 122.387 0.053 RESID 95 (A): HA 3.960 3.960 3.898 0.062 RESID 95 (A): C 179.600 179.600 179.569 0.031 RESID 95 (A): CA 55.900 55.900 55.066 0.834 RESID 95 (A): CB 17.200 17.200 17.858 -0.657 RESID 95 (A): H 7.340 7.340 7.433 -0.093 RESID 96 (I): N 119.330 119.330 119.961 -0.631 RESID 96 (I): HA 3.440 3.440 3.641 -0.201 RESID 96 (I): C 177.400 177.400 177.905 -0.505 RESID 96 (I): CA 62.800 62.800 64.406 -1.606 RESID 96 (I): CB 34.400 34.400 37.357 -2.957 RESID 96 (I): H 7.820 7.820 7.485 0.335 RESID 97 (E): N 118.440 118.440 120.543 -2.103 RESID 97 (E): HA 3.690 3.690 3.891 -0.201 RESID 97 (E): C 180.500 180.500 178.890 1.610 RESID 97 (E): CA 59.700 59.700 59.617 0.083 RESID 97 (E): CB 29.700 29.700 29.288 0.412 RESID 97 (E): H 8.380 8.380 7.585 0.795 RESID 98 (E): N 120.470 120.470 119.800 0.670 RESID 98 (E): HA 3.940 3.940 4.045 -0.105 RESID 98 (E): C 180.600 180.600 178.755 1.845 RESID 98 (E): CA 59.700 59.700 59.163 0.537 RESID 98 (E): CB 30.200 30.200 29.757 0.443 RESID 98 (E): H 8.800 8.800 8.293 0.507 RESID 99 (E): N 119.230 119.230 119.632 -0.402 RESID 99 (E): HA 4.140 4.140 4.064 0.076 RESID 99 (E): C 178.900 178.900 178.684 0.216 RESID 99 (E): CA 58.600 58.600 58.862 -0.262 RESID 99 (E): CB 29.300 29.300 29.635 -0.335 RESID 99 (E): H 8.840 8.840 8.454 0.386 RESID 100 (A): N 121.950 121.950 121.746 0.204 RESID 100 (A): HA 4.000 4.000 4.163 -0.163 RESID 100 (A): C 179.000 179.000 179.619 -0.619 RESID 100 (A): CA 56.300 56.300 56.010 0.291 RESID 100 (A): CB 16.800 16.800 17.971 -1.171 RESID 100 (A): H 9.400 9.400 8.281 1.119 RESID 101 (T): N 111.820 111.820 112.648 -0.828 RESID 101 (T): HA 3.750 3.750 4.044 -0.294 RESID 101 (T): CA 67.500 67.500 65.939 1.561 RESID 101 (T): CB 68.600 68.600 68.398 0.202 RESID 101 (T): H 7.770 7.770 7.625 0.145 RESID 102 (K): N 122.940 122.940 119.524 3.416 RESID 102 (K): HA 4.090 4.090 4.236 -0.146 RESID 102 (K): CA 59.200 59.200 58.324 0.876 RESID 102 (K): CB 32.500 32.500 32.507 -0.007 RESID 102 (K): H 7.870 7.870 7.488 0.382 RESID 103 (L): N 117.690 117.690 121.770 -4.080 RESID 103 (L): HA 4.490 4.490 4.078 0.412 RESID 103 (L): C 178.140 178.140 177.470 0.670 RESID 103 (L): CA 54.000 54.000 56.035 -2.035 RESID 103 (L): CB 43.100 43.100 41.745 1.355 RESID 103 (L): H 7.550 7.550 8.306 -0.756 RESID 104 (K): N 122.210 122.210 118.539 3.671 RESID 104 (K): HA 3.930 3.930 3.984 -0.054 RESID 104 (K): C 178.000 178.000 176.801 1.199 RESID 104 (K): CA 61.300 61.300 58.897 2.403 RESID 104 (K): CB 32.800 32.800 32.279 0.520 RESID 104 (K): H 7.500 7.500 7.655 -0.155 RESID 105 (E): N 114.920 114.920 116.693 -1.773 RESID 105 (E): HA 4.560 4.560 4.137 0.423 RESID 105 (E): C 177.900 177.900 177.157 0.743 RESID 105 (E): CA 57.660 57.660 57.523 0.137 RESID 105 (E): CB 30.400 30.400 29.817 0.583 RESID 105 (E): H 8.780 8.780 7.960 0.820 RESID 106 (T): N 107.260 107.260 111.198 -3.938 RESID 106 (T): HA 4.550 4.550 3.841 0.709 RESID 106 (T): C 176.300 176.300 174.842 1.458 RESID 106 (T): CA 61.900 61.900 64.201 -2.300 RESID 106 (T): CB 70.400 70.400 68.403 1.997 RESID 106 (T): H 7.570 7.570 8.610 -1.040 RESID 107 (G): N 112.110 112.110 112.000 0.110 RESID 107 (G): C 172.800 172.800 172.874 -0.074 RESID 107 (G): CA 45.400 45.400 44.680 0.720 RESID 107 (G): H 9.000 9.000 8.357 0.643 RESID 108 (S): N 119.030 119.030 114.845 4.185 RESID 108 (S): CA 56.300 56.300 58.554 -2.254 RESID 108 (S): CB 66.300 66.300 63.257 3.043 RESID 108 (S): H 8.950 8.950 8.639 0.311 RESID 109 (S): HA 4.480 4.480 4.426 0.054 RESID 109 (S): C 177.000 177.000 176.953 0.047 RESID 109 (S): CA 61.600 61.600 60.663 0.937 RESID 109 (S): CB 62.900 62.900 63.310 -0.410 RESID 110 (G): N 108.100 108.100 109.935 -1.835 RESID 110 (G): C 177.100 177.100 176.376 0.724 RESID 110 (G): CA 46.200 46.200 46.962 -0.762 RESID 110 (G): H 8.480 8.480 8.529 -0.049 RESID 111 (E): N 123.040 123.040 122.226 0.814 RESID 111 (E): HA 3.690 3.690 4.124 -0.434 RESID 111 (E): C 177.700 177.700 179.068 -1.368 RESID 111 (E): CA 59.500 59.500 58.066 1.434 RESID 111 (E): CB 28.700 28.700 29.023 -0.323 RESID 111 (E): H 7.560 7.560 7.598 -0.038 RESID 112 (F): N 118.270 118.270 119.352 -1.082 RESID 112 (F): HA 4.420 4.420 4.365 0.055 RESID 112 (F): C 178.600 178.600 177.983 0.617 RESID 112 (F): CA 61.100 61.100 60.826 0.274 RESID 112 (F): CB 37.900 37.900 38.447 -0.547 RESID 112 (F): H 7.200 7.200 7.606 -0.406 RESID 113 (S): N 115.980 115.980 115.335 0.645 RESID 113 (S): HA 4.290 4.290 4.137 0.153 RESID 113 (S): C 178.600 178.600 176.453 2.147 RESID 113 (S): CA 62.700 62.700 62.102 0.598 RESID 113 (S): CB 62.800 62.800 62.979 -0.179 RESID 113 (S): H 8.830 8.830 8.818 0.012 RESID 114 (A): N 123.130 123.130 123.543 -0.413 RESID 114 (A): HA 4.380 4.380 4.200 0.180 RESID 114 (A): C 181.300 181.300 179.681 1.619 RESID 114 (A): CA 54.700 54.700 54.903 -0.203 RESID 114 (A): CB 18.400 18.400 18.238 0.162 RESID 114 (A): H 7.580 7.580 7.566 0.014 RESID 115 (M): N 118.700 118.700 117.585 1.115 RESID 115 (M): HA 3.980 3.980 4.336 -0.356 RESID 115 (M): C 178.000 178.000 178.433 -0.433 RESID 115 (M): CA 61.000 61.000 57.326 3.674 RESID 115 (M): CB 31.400 31.400 31.859 -0.459 RESID 115 (M): H 7.880 7.880 8.030 -0.150 RESID 116 (Y): N 119.200 119.200 121.069 -1.869 RESID 116 (Y): HA 4.280 4.280 4.156 0.124 RESID 116 (Y): C 176.300 176.300 177.229 -0.929 RESID 116 (Y): CA 62.100 62.100 61.645 0.455 RESID 116 (Y): CB 38.300 38.300 38.437 -0.137 RESID 116 (Y): H 7.870 7.870 8.039 -0.169 RESID 117 (D): N 120.210 120.210 120.263 -0.053 RESID 117 (D): HA 4.190 4.190 4.475 -0.285 RESID 117 (D): C 179.000 179.000 178.306 0.694 RESID 117 (D): CA 57.700 57.700 57.367 0.333 RESID 117 (D): CB 40.000 40.000 40.546 -0.546 RESID 117 (D): H 8.720 8.720 8.035 0.685 RESID 118 (L): N 118.420 118.420 119.818 -1.398 RESID 118 (L): HA 4.210 4.210 4.002 0.208 RESID 118 (L): C 178.600 178.600 179.183 -0.583 RESID 118 (L): CA 57.700 57.700 57.776 -0.076 RESID 118 (L): CB 43.100 43.100 42.000 1.100 RESID 118 (L): H 7.510 7.510 7.507 0.003 RESID 119 (M): N 118.470 118.470 119.305 -0.835 RESID 119 (M): HA 3.990 3.990 4.058 -0.068 RESID 119 (M): C 177.500 177.500 178.203 -0.703 RESID 119 (M): CA 60.500 60.500 57.654 2.845 RESID 119 (M): CB 33.900 33.900 31.537 2.363 RESID 119 (M): H 7.820 7.820 7.356 0.464 RESID 120 (F): N 119.580 119.580 120.688 -1.108 RESID 120 (F): HA 3.810 3.810 4.073 -0.263 RESID 120 (F): C 178.800 178.800 177.804 0.996 RESID 120 (F): CA 61.800 61.800 61.596 0.204 RESID 120 (F): CB 39.200 39.200 39.049 0.151 RESID 120 (F): H 8.940 8.940 7.903 1.037 RESID 121 (E): N 119.940 119.940 117.690 2.250 RESID 121 (E): HA 3.880 3.880 4.078 -0.198 RESID 121 (E): C 180.800 180.800 178.783 2.017 RESID 121 (E): CA 59.800 59.800 59.210 0.590 RESID 121 (E): CB 29.200 29.200 29.428 -0.228 RESID 121 (E): H 8.690 8.690 8.624 0.066 RESID 122 (V): N 115.350 115.350 117.289 -1.939 RESID 122 (V): HA 3.740 3.740 3.750 -0.010 RESID 122 (V): C 176.500 176.500 177.185 -0.685 RESID 122 (V): CA 64.500 64.500 64.722 -0.221 RESID 122 (V): CB 31.300 31.300 31.780 -0.480 RESID 122 (V): H 8.210 8.210 7.902 0.308 RESID 123 (S): N 115.450 115.450 115.859 -0.409 RESID 123 (S): HA 4.270 4.270 4.009 0.261 RESID 123 (S): C 174.700 174.700 176.509 -1.809 RESID 123 (S): CA 62.000 62.000 61.133 0.867 RESID 123 (S): H 7.520 7.520 8.072 -0.552 RESID 124 (K): N 120.310 120.310 122.467 -2.157 RESID 124 (K): HA 3.970 3.970 4.118 -0.148 RESID 124 (K): C 176.600 176.600 175.577 1.023 RESID 124 (K): CA 61.100 61.100 60.482 0.618 RESID 124 (K): CB 28.500 28.500 30.607 -2.107 RESID 124 (K): H 6.930 6.930 7.347 -0.417 RESID 125 (P): HA 4.260 4.260 4.122 0.138 RESID 125 (P): CA 65.200 65.200 65.876 -0.676 RESID 125 (P): CB 30.600 30.600 31.203 -0.603 RESID 126 (L): N 116.020 116.020 115.698 0.322 RESID 126 (L): HA 3.880 3.880 4.134 -0.254 RESID 126 (L): C 177.900 177.900 178.838 -0.938 RESID 126 (L): CA 57.700 57.700 56.631 1.069 RESID 126 (L): CB 41.800 41.800 40.736 1.064 RESID 126 (L): H 6.520 6.520 7.394 -0.874 RESID 127 (Q): N 120.500 120.500 120.231 0.269 RESID 127 (Q): C 180.600 180.600 178.363 2.237 RESID 127 (Q): CA 58.300 58.300 58.641 -0.341 RESID 127 (Q): CB 29.000 29.000 28.188 0.812 RESID 127 (Q): H 8.160 8.160 7.988 0.172 RESID 128 (K): N 120.000 120.000 118.273 1.727 RESID 128 (K): HA 4.050 4.050 3.935 0.115 RESID 128 (K): C 177.100 177.100 179.241 -2.141 RESID 128 (K): CA 58.500 58.500 58.719 -0.219 RESID 128 (K): CB 31.400 31.400 32.082 -0.682 RESID 128 (K): H 7.810 7.810 7.455 0.355 RESID 129 (L): N 118.530 118.530 117.491 1.039 RESID 129 (L): HA 3.970 3.970 3.957 0.013 RESID 129 (L): C 175.200 175.200 176.287 -1.087 RESID 129 (L): CA 54.500 54.500 55.667 -1.167 RESID 129 (L): CB 42.400 42.400 43.004 -0.604 RESID 129 (L): H 7.220 7.220 7.376 -0.156 RESID 130 (G): N 101.490 101.490 105.119 -3.629 RESID 130 (G): C 174.800 174.800 173.584 1.216 RESID 130 (G): CA 45.100 45.100 44.212 0.888 RESID 130 (G): H 7.560 7.560 7.608 -0.048 RESID 131 (I): N 121.340 121.340 121.012 0.328 RESID 131 (I): HA 4.150 4.150 4.116 0.034 RESID 131 (I): C 174.300 174.300 175.919 -1.619 RESID 131 (I): CA 60.400 60.400 61.055 -0.655 RESID 131 (I): CB 35.200 35.200 38.632 -3.432 RESID 131 (I): H 7.290 7.290 8.081 -0.791 RESID 132 (Q): N 125.650 125.650 117.430 8.220 RESID 132 (Q): HA 4.010 4.010 4.438 -0.428 RESID 132 (Q): C 176.800 176.800 176.364 0.436 RESID 132 (Q): CA 57.600 57.600 55.507 2.093 RESID 132 (Q): CB 29.000 29.000 30.932 -1.932 RESID 132 (Q): H 8.080 8.080 8.000 0.080 RESID 133 (E): N 114.890 114.890 122.255 -7.365 RESID 133 (E): HA 4.150 4.150 4.430 -0.280 RESID 133 (E): C 177.100 177.100 176.465 0.635 RESID 133 (E): CA 57.100 57.100 55.944 1.156 RESID 133 (E): CB 27.300 27.300 28.033 -0.733 RESID 133 (E): H 9.270 9.270 8.774 0.496 RESID 134 (M): N 121.210 121.210 121.681 -0.471 RESID 134 (M): HA 4.350 4.350 4.108 0.242 RESID 134 (M): C 177.500 177.500 177.205 0.295 RESID 134 (M): CA 57.900 57.900 58.876 -0.976 RESID 134 (M): CB 33.300 33.300 32.339 0.961 RESID 134 (M): H 7.620 7.620 7.819 -0.199 RESID 135 (T): N 113.170 113.170 109.427 3.743 RESID 135 (T): HA 3.920 3.920 3.969 -0.049 RESID 135 (T): C 176.400 176.400 176.274 0.126 RESID 135 (T): CA 65.900 65.900 65.312 0.588 RESID 135 (T): CB 68.200 68.200 68.371 -0.171 RESID 135 (T): H 8.320 8.320 8.661 -0.341 RESID 136 (K): N 123.440 123.440 121.132 2.308 RESID 136 (K): HA 3.930 3.930 4.328 -0.398 RESID 136 (K): C 177.600 177.600 178.490 -0.890 RESID 136 (K): CA 58.300 58.300 59.215 -0.916 RESID 136 (K): CB 32.000 32.000 32.550 -0.550 RESID 136 (K): H 8.060 8.060 7.217 0.843 RESID 137 (T): N 114.590 114.590 118.204 -3.614 RESID 137 (T): HA 4.000 4.000 4.095 -0.095 RESID 137 (T): C 176.800 176.800 176.643 0.157 RESID 137 (T): CA 67.600 67.600 67.355 0.245 RESID 137 (T): CB 69.200 69.200 68.557 0.643 RESID 137 (T): H 7.950 7.950 8.504 -0.554 RESID 138 (V): N 119.080 119.080 120.219 -1.139 RESID 138 (V): HA 3.820 3.820 3.781 0.039 RESID 138 (V): C 176.900 176.900 177.267 -0.367 RESID 138 (V): CA 66.800 66.800 65.896 0.904 RESID 138 (V): CB 32.500 32.500 31.881 0.619 RESID 138 (V): H 7.320 7.320 8.628 -1.308 RESID 139 (S): N 116.630 116.630 113.854 2.776 RESID 139 (S): HA 4.680 4.680 4.399 0.281 RESID 139 (S): C 179.000 179.000 176.896 2.104 RESID 139 (S): CA 61.400 61.400 61.386 0.014 RESID 139 (S): CB 62.800 62.800 62.818 -0.018 RESID 139 (S): H 8.990 8.990 7.760 1.230 RESID 140 (D): N 124.220 124.220 123.557 0.663 RESID 140 (D): HA 4.360 4.360 4.532 -0.172 RESID 140 (D): C 179.900 179.900 177.239 2.661 RESID 140 (D): CA 57.300 57.300 56.592 0.708 RESID 140 (D): CB 39.500 39.500 40.689 -1.189 RESID 140 (D): H 9.480 9.480 8.602 0.878 RESID 141 (A): N 121.420 121.420 120.705 0.715 RESID 141 (A): HA 4.280 4.280 4.244 0.036 RESID 141 (A): C 179.800 179.800 179.052 0.748 RESID 141 (A): CA 54.400 54.400 54.422 -0.022 RESID 141 (A): CB 19.000 19.000 18.358 0.642 RESID 141 (A): H 7.340 7.340 7.583 -0.243 RESID 142 (A): N 121.680 121.680 120.539 1.141 RESID 142 (A): HA 4.130 4.130 4.047 0.083 RESID 142 (A): C 178.800 178.800 179.398 -0.598 RESID 142 (A): CA 53.200 53.200 54.774 -1.574 RESID 142 (A): CB 18.300 18.300 18.463 -0.163 RESID 142 (A): H 7.890 7.890 7.698 0.192 RESID 143 (E): N 117.690 117.690 117.416 0.274 RESID 143 (E): HA 3.940 3.940 4.068 -0.128 RESID 143 (E): C 178.100 178.100 178.654 -0.554 RESID 143 (E): CA 58.700 58.700 58.735 -0.035 RESID 143 (E): CB 29.500 29.500 29.311 0.189 RESID 143 (E): H 7.500 7.500 7.877 -0.377 RESID 144 (E): N 115.680 115.680 119.517 -3.837 RESID 144 (E): HA 4.160 4.160 4.168 -0.008 RESID 144 (E): C 176.100 176.100 176.973 -0.873 RESID 144 (E): CA 56.900 56.900 58.272 -1.372 RESID 144 (E): CB 31.100 31.100 30.378 0.722 RESID 144 (E): H 6.970 6.970 7.730 -0.760 RESID 145 (N): N 117.750 117.750 115.555 2.195 RESID 145 (N): HA 4.990 4.990 5.037 -0.047 RESID 145 (N): C 185.300 185.300 172.647 12.653 RESID 145 (N): CA 50.200 50.200 51.295 -1.095 RESID 145 (N): CB 41.100 41.100 39.827 1.274 RESID 145 (N): H 7.670 7.670 8.030 -0.360 RESID 146 (P): HA 4.630 4.630 4.463 0.167 RESID 146 (P): CA 61.000 61.000 62.231 -1.231 RESID 146 (P): CB 31.300 31.300 31.502 -0.202 RESID 147 (P): HA 4.440 4.440 4.204 0.236 RESID 147 (P): CA 62.900 62.900 63.801 -0.901 RESID 147 (P): CB 28.400 28.400 31.856 -3.456 RESID 148 (T): N 106.090 106.090 116.013 -9.923 RESID 148 (T): HA 4.530 4.530 4.461 0.069 RESID 148 (T): C 174.300 174.300 173.383 0.917 RESID 148 (T): CA 61.200 61.200 61.745 -0.545 RESID 148 (T): CB 68.600 68.600 70.050 -1.450 RESID 148 (T): H 7.800 7.800 8.034 -0.234 RESID 149 (T): N 108.650 108.650 114.079 -5.429 RESID 149 (T): HA 4.170 4.170 4.492 -0.322 RESID 149 (T): C 173.100 173.100 173.538 -0.438 RESID 149 (T): CA 58.800 58.800 60.304 -1.504 RESID 149 (T): CB 73.100 73.100 71.649 1.451 RESID 149 (T): H 7.350 7.350 7.170 0.180 RESID 150 (A): N 123.270 123.270 123.756 -0.486 RESID 150 (A): HA 3.020 3.020 3.647 -0.627 RESID 150 (A): CA 55.000 55.000 55.119 -0.119 RESID 150 (A): CB 18.700 18.700 18.619 0.081 RESID 150 (A): H 7.750 7.750 8.585 -0.835 RESID 151 (Q): N 114.920 114.920 116.177 -1.257 RESID 151 (Q): HA 3.750 3.750 3.954 -0.204 RESID 151 (Q): C 178.400 178.400 178.438 -0.038 RESID 151 (Q): CA 58.800 58.800 58.168 0.632 RESID 151 (Q): CB 27.200 27.200 28.167 -0.967 RESID 151 (Q): H 8.300 8.300 8.733 -0.433 RESID 152 (G): N 107.280 107.280 107.842 -0.562 RESID 152 (G): C 174.900 174.900 175.549 -0.649 RESID 152 (G): CA 47.200 47.200 46.588 0.612 RESID 152 (G): H 7.920 7.920 7.512 0.408 RESID 153 (V): N 119.440 119.440 122.191 -2.751 RESID 153 (V): HA 3.470 3.470 3.614 -0.144 RESID 153 (V): C 177.700 177.700 177.323 0.377 RESID 153 (V): CA 67.800 67.800 65.675 2.125 RESID 153 (V): CB 31.700 31.700 31.762 -0.062 RESID 153 (V): H 7.390 7.390 7.184 0.206 RESID 154 (L): N 118.990 118.990 119.776 -0.786 RESID 154 (L): HA 3.910 3.910 3.891 0.019 RESID 154 (L): C 180.400 180.400 178.489 1.911 RESID 154 (L): CA 58.300 58.300 58.831 -0.531 RESID 154 (L): CB 41.000 41.000 41.283 -0.283 RESID 154 (L): H 8.640 8.640 7.567 1.073 RESID 155 (E): N 120.980 120.980 119.889 1.091 RESID 155 (E): HA 4.120 4.120 3.963 0.157 RESID 155 (E): C 179.400 179.400 179.046 0.354 RESID 155 (E): CA 58.900 58.900 59.642 -0.743 RESID 155 (E): CB 29.200 29.200 29.334 -0.134 RESID 155 (E): H 8.000 8.000 7.429 0.571 RESID 156 (I): N 121.830 121.830 120.404 1.426 RESID 156 (I): HA 3.580 3.580 3.666 -0.086 RESID 156 (I): C 178.000 178.000 177.845 0.155 RESID 156 (I): CA 65.500 65.500 64.687 0.813 RESID 156 (I): CB 39.600 39.600 37.690 1.910 RESID 156 (I): H 8.040 8.040 7.372 0.668 RESID 157 (A): N 121.470 121.470 122.283 -0.813 RESID 157 (A): HA 3.900 3.900 3.854 0.046 RESID 157 (A): C 178.800 178.800 179.579 -0.779 RESID 157 (A): CA 55.300 55.300 55.676 -0.376 RESID 157 (A): CB 18.100 18.100 17.982 0.118 RESID 157 (A): H 8.950 8.950 8.491 0.459 RESID 158 (K): N 118.470 118.470 117.856 0.614 RESID 158 (K): HA 3.910 3.910 3.938 -0.028 RESID 158 (K): C 179.300 179.300 179.320 -0.020 RESID 158 (K): CA 59.500 59.500 59.726 -0.226 RESID 158 (K): CB 31.400 31.400 32.232 -0.832 RESID 158 (K): H 8.000 8.000 7.934 0.066 RESID 159 (K): N 118.000 118.000 119.238 -1.238 RESID 159 (K): HA 4.050 4.050 4.071 -0.021 RESID 159 (K): C 180.200 180.200 179.458 0.742 RESID 159 (K): CA 59.500 59.500 58.895 0.605 RESID 159 (K): CB 30.900 30.900 32.122 -1.222 RESID 159 (K): H 7.530 7.530 7.817 -0.287 RESID 160 (M): N 120.990 120.990 119.772 1.218 RESID 160 (M): HA 3.800 3.800 4.242 -0.442 RESID 160 (M): C 177.400 177.400 178.626 -1.226 RESID 160 (M): CA 60.600 60.600 59.482 1.118 RESID 160 (M): CB 31.800 31.800 32.842 -1.042 RESID 160 (M): H 8.660 8.660 8.510 0.150 RESID 161 (R): N 119.480 119.480 120.034 -0.554 RESID 161 (R): HA 3.800 3.800 4.072 -0.272 RESID 161 (R): C 177.900 177.900 179.036 -1.136 RESID 161 (R): CA 60.600 60.600 59.713 0.887 RESID 161 (R): CB 29.800 29.800 30.256 -0.457 RESID 161 (R): H 9.280 9.280 8.381 0.899 RESID 162 (E): N 118.700 118.700 118.454 0.246 RESID 162 (E): HA 4.000 4.000 4.060 -0.060 RESID 162 (E): C 179.100 179.100 178.644 0.456 RESID 162 (E): CA 59.800 59.800 59.228 0.572 RESID 162 (E): CB 29.500 29.500 29.322 0.178 RESID 162 (E): H 8.430 8.430 8.283 0.147 RESID 163 (K): N 119.310 119.310 119.625 -0.315 RESID 163 (K): HA 4.210 4.210 4.109 0.101 RESID 163 (K): C 177.900 177.900 179.603 -1.703 RESID 163 (K): CA 58.900 58.900 58.964 -0.063 RESID 163 (K): CB 31.100 31.100 32.538 -1.438 RESID 163 (K): H 7.440 7.440 7.598 -0.158 RESID 164 (L): N 117.630 117.630 120.835 -3.205 RESID 164 (L): HA 3.890 3.890 3.998 -0.108 RESID 164 (L): C 178.700 178.700 178.982 -0.282 RESID 164 (L): CA 58.000 58.000 58.047 -0.047 RESID 164 (L): CB 41.500 41.500 41.839 -0.339 RESID 164 (L): H 8.180 8.180 8.418 -0.238 RESID 165 (Q): N 117.710 117.710 117.697 0.013 RESID 165 (Q): HA 4.310 4.310 4.048 0.262 RESID 165 (Q): C 179.200 179.200 178.174 1.026 RESID 165 (Q): CA 58.500 58.500 58.439 0.061 RESID 165 (Q): CB 27.500 27.500 28.521 -1.021 RESID 165 (Q): H 8.730 8.730 7.929 0.801 RESID 166 (R): N 121.410 121.410 119.699 1.711 RESID 166 (R): HA 4.190 4.190 4.053 0.137 RESID 166 (R): C 179.700 179.700 178.100 1.600 RESID 166 (R): CA 59.800 59.800 58.934 0.866 RESID 166 (R): CB 30.200 30.200 30.033 0.167 RESID 166 (R): H 8.050 8.050 8.297 -0.247 RESID 167 (V): N 120.950 120.950 115.642 5.308 RESID 167 (V): HA 3.760 3.760 3.761 -0.001 RESID 167 (V): C 179.200 179.200 177.468 1.732 RESID 167 (V): CA 66.400 66.400 66.613 -0.213 RESID 167 (V): CB 32.100 32.100 31.009 1.091 RESID 167 (V): H 8.190 8.190 7.463 0.727 RESID 168 (H): N 123.520 123.520 118.746 4.774 RESID 168 (H): HA 3.900 3.900 4.460 -0.560 RESID 168 (H): C 177.100 177.100 177.470 -0.370 RESID 168 (H): CA 61.300 61.300 58.512 2.788 RESID 168 (H): CB 29.900 29.900 29.846 0.054 RESID 168 (H): H 9.240 9.240 8.065 1.175 RESID 169 (T): N 115.020 115.020 116.914 -1.894 RESID 169 (T): HA 3.860 3.860 3.877 -0.017 RESID 169 (T): C 175.700 175.700 176.568 -0.868 RESID 169 (T): CA 67.200 67.200 66.860 0.340 RESID 169 (T): CB 69.300 69.300 68.461 0.839 RESID 169 (T): H 8.750 8.750 7.596 1.154 RESID 170 (K): N 120.300 120.300 121.203 -0.903 RESID 170 (K): HA 4.000 4.000 3.913 0.087 RESID 170 (K): C 179.300 179.300 178.903 0.397 RESID 170 (K): CA 59.100 59.100 60.491 -1.391 RESID 170 (K): CB 31.800 31.800 32.231 -0.431 RESID 170 (K): H 8.020 8.020 7.916 0.104 RESID 171 (N): N 117.600 117.600 118.860 -1.260 RESID 171 (N): HA 4.320 4.320 4.568 -0.248 RESID 171 (N): C 175.400 175.400 177.943 -2.543 RESID 171 (N): CA 57.700 57.700 56.279 1.421 RESID 171 (N): CB 39.700 39.700 38.638 1.062 RESID 171 (N): H 7.810 7.810 7.714 0.096 RESID 172 (Y): N 121.560 121.560 121.788 -0.228 RESID 172 (Y): HA 3.890 3.890 4.239 -0.349 RESID 172 (Y): C 176.900 176.900 177.772 -0.872 RESID 172 (Y): CA 61.500 61.500 61.956 -0.457 RESID 172 (Y): CB 38.920 38.920 38.383 0.537 RESID 172 (Y): H 9.020 9.020 8.181 0.839 RESID 173 (C): N 116.050 116.050 118.064 -2.014 RESID 173 (C): C 177.100 177.100 176.451 0.649 RESID 173 (C): CA 58.400 58.400 61.123 -2.723 RESID 173 (C): CB 38.600 38.600 26.393 12.207 RESID 173 (C): H 8.810 8.810 8.387 0.423 RESID 174 (T): N 117.190 117.190 115.201 1.989 RESID 174 (T): HA 3.880 3.880 4.011 -0.131 RESID 174 (T): C 176.000 176.000 176.915 -0.915 RESID 174 (T): CA 66.900 66.900 65.329 1.571 RESID 174 (T): CB 68.500 68.500 68.247 0.253 RESID 174 (T): H 7.720 7.720 8.290 -0.570 RESID 175 (L): N 123.110 123.110 121.930 1.180 RESID 175 (L): HA 3.810 3.810 4.001 -0.191 RESID 175 (L): CA 58.000 58.000 57.484 0.516 RESID 175 (L): CB 41.500 41.500 41.161 0.339 RESID 175 (L): H 7.870 7.870 7.789 0.081 RESID 176 (K): N 117.270 117.270 118.819 -1.549 RESID 176 (K): HA 3.700 3.700 3.877 -0.177 RESID 176 (K): C 179.100 179.100 177.679 1.421 RESID 176 (K): CA 56.700 56.700 58.550 -1.851 RESID 176 (K): CB 29.900 29.900 31.706 -1.806 RESID 176 (K): H 7.900 7.900 7.557 0.343 RESID 177 (K): N 119.290 119.290 118.870 0.420 RESID 177 (K): HA 4.260 4.260 3.911 0.349 RESID 177 (K): C 178.100 178.100 178.387 -0.287 RESID 177 (K): CA 57.800 57.800 59.401 -1.601 RESID 177 (K): CB 31.800 31.800 31.722 0.078 RESID 177 (K): H 7.540 7.540 7.859 -0.319 RESID 178 (K): N 118.910 118.910 118.972 -0.062 RESID 178 (K): HA 4.050 4.050 4.055 -0.005 RESID 178 (K): C 178.100 178.100 178.006 0.094 RESID 178 (K): CA 58.000 58.000 58.825 -0.826 RESID 178 (K): CB 32.200 32.200 32.012 0.188 RESID 178 (K): H 7.630 7.630 7.742 -0.112 RESID 179 (E): N 117.950 117.950 117.102 0.848 RESID 179 (E): HA 4.110 4.110 4.191 -0.081 RESID 179 (E): C 176.700 176.700 178.008 -1.308 RESID 179 (E): CA 57.500 57.500 58.215 -0.715 RESID 179 (E): CB 29.600 29.600 29.665 -0.065 RESID 179 (E): H 7.560 7.560 7.627 -0.067 RESID 180 (N): N 116.590 116.590 115.773 0.817 RESID 180 (N): HA 4.720 4.720 4.521 0.199 RESID 180 (N): C 175.000 175.000 176.250 -1.250 RESID 180 (N): CA 52.700 52.700 54.851 -2.151 RESID 180 (N): CB 38.800 38.800 39.175 -0.375 RESID 180 (N): H 7.820 7.820 7.982 -0.162 RESID 181 (S): HA 4.450 4.450 4.053 0.397 RESID 181 (S): CA 60.400 60.400 60.791 -0.391 RESID 181 (S): CB 63.500 63.500 62.008 1.492 RESID 181 (S): H 8.030 8.030 8.802 -0.772 RESID 182 (T): N 112.800 112.800 114.350 -1.550 RESID 182 (T): HA 4.380 4.380 4.234 0.146 RESID 182 (T): C 174.300 174.300 174.810 -0.510 RESID 182 (T): CA 61.800 61.800 63.629 -1.829 RESID 182 (T): CB 69.100 69.100 69.216 -0.116 RESID 182 (T): H 8.070 8.070 8.065 0.005 RESID 183 (F): N 123.120 123.120 120.017 3.103 RESID 183 (F): HA 4.440 4.440 4.297 0.143 RESID 183 (F): C 175.100 175.100 176.043 -0.943 RESID 183 (F): CA 58.900 58.900 58.448 0.452 RESID 183 (F): CB 40.000 40.000 38.052 1.948 RESID 183 (F): H 7.900 7.900 8.050 -0.150 RESID 184 (T): N 119.330 119.330 112.459 6.871 RESID 184 (T): HA 4.190 4.190 4.272 -0.082 RESID 184 (T): CA 60.700 60.700 62.498 -1.798 RESID 184 (T): CB 70.700 70.700 68.148 2.552 RESID 184 (T): H 7.810 7.810 8.424 -0.614 RESID 185 (D): N 123.190 123.190 121.181 2.009 RESID 185 (D): HA 4.410 4.410 4.698 -0.288 RESID 185 (D): C 176.900 176.900 174.635 2.265 RESID 185 (D): CA 53.900 53.900 54.805 -0.905 RESID 185 (D): CB 44.000 44.000 42.061 1.939 RESID 185 (D): H 8.000 8.000 7.820 0.180 RESID 186 (E): HA 4.480 4.480 4.576 -0.096 RESID 186 (E): CA 58.800 58.800 56.047 2.753 RESID 186 (E): CB 28.100 28.100 30.648 -2.548 RESID 189 (K): N 118.150 118.150 124.332 -6.182 RESID 189 (K): HA 4.220 4.220 4.495 -0.275 RESID 189 (K): C 177.500 177.500 176.378 1.122 RESID 189 (K): CA 58.000 58.000 56.326 1.674 RESID 189 (K): CB 32.600 32.600 32.224 0.376 RESID 189 (K): H 8.890 8.890 8.216 0.674 RESID 190 (N): N 116.210 116.210 121.139 -4.929 RESID 190 (N): HA 4.960 4.960 4.678 0.282 RESID 190 (N): C 174.900 174.900 175.234 -0.334 RESID 190 (N): CA 52.900 52.900 53.333 -0.433 RESID 190 (N): CB 38.400 38.400 38.522 -0.122 RESID 190 (N): H 8.030 8.030 8.721 -0.691 N HA C CA CB H RESID 26 (G): -1.985 ----- ----- -1.554 ----- -0.011 RESID 27 (L): -4.679 -0.041 1.249 -0.921 -0.952 -0.356 RESID 28 (T): 1.610 0.751 0.542 -2.554 4.327 1.249 RESID 29 (G): -0.357 ----- -0.520 1.236 ----- -0.060 RESID 30 (A): ----- -0.260 ----- 1.152 -0.575 ----- RESID 31 (T): 1.382 -0.110 -1.226 0.620 0.143 -0.048 RESID 32 (K): -1.185 -0.481 -1.532 0.615 0.397 -0.738 RESID 33 (I): 0.286 -0.099 1.202 -0.361 0.596 -0.575 RESID 34 (R): -2.851 -0.025 1.191 -0.304 0.045 0.235 RESID 35 (L): -1.626 0.104 -0.065 0.409 -0.985 0.523 RESID 36 (E): -2.250 -0.036 1.046 0.567 -1.012 0.645 RESID 37 (R): 2.993 0.170 -0.774 -1.003 -0.056 0.011 RESID 38 (S): 1.393 -0.214 1.669 1.561 -0.020 0.283 RESID 39 (A): 0.374 -0.614 -0.362 0.144 -0.788 0.368 RESID 40 (K): 1.911 0.110 -0.229 -1.353 -0.353 0.098 RESID 41 (D): 0.704 -0.096 1.356 0.967 -0.603 0.599 RESID 42 (I): -0.938 -0.062 -0.404 0.374 1.088 -0.474 RESID 43 (T): 1.888 -0.282 1.166 1.050 -1.331 0.138 RESID 44 (D): 1.931 -0.024 0.545 0.044 -0.556 0.938 RESID 45 (E): 4.578 0.184 -0.971 -0.559 -0.537 -0.056 RESID 46 (I): 3.969 -0.094 0.222 1.133 -0.269 1.027 RESID 47 (D): -0.118 -0.010 0.721 0.398 -0.277 0.172 RESID 48 (A): 2.111 0.050 0.946 0.733 -0.415 0.252 RESID 49 (I): 3.993 0.124 0.513 0.850 -0.187 1.262 RESID 50 (K): -0.130 0.262 0.762 1.011 0.019 0.839 RESID 51 (K): 3.684 0.081 0.089 0.636 -0.544 0.715 RESID 52 (D): 2.636 0.002 -0.236 0.287 0.030 0.406 RESID 53 (A): 0.236 -0.505 0.245 0.618 0.252 0.598 RESID 54 (A): -0.803 0.148 2.812 0.455 -0.576 0.408 RESID 55 (L): 1.994 0.100 1.799 0.102 -0.020 0.318 RESID 56 (K): -0.855 -0.194 0.694 1.128 -0.730 0.332 RESID 57 (G): -1.651 ----- 0.504 0.950 ----- -0.760 RESID 58 (V): -3.280 -0.432 -1.091 0.962 -1.707 0.496 RESID 59 (N): -0.009 0.096 -0.353 -2.733 0.292 -0.044 RESID 60 (F): 3.385 -0.093 3.365 1.009 1.309 0.551 RESID 61 (D): -0.535 0.175 2.502 1.069 -0.988 0.734 RESID 62 (A): 0.174 0.267 1.175 0.163 1.098 -0.411 RESID 63 (F): 0.690 -0.002 0.608 1.002 -0.125 -0.079 RESID 64 (K): -1.434 0.034 -0.835 -0.467 0.385 0.126 RESID 65 (D): -1.659 0.339 0.229 -2.235 -0.058 -0.738 RESID 66 (K): 0.559 -0.245 1.447 0.806 -2.131 -0.074 RESID 67 (K): -1.484 -0.063 0.941 0.322 -0.262 0.115 RESID 68 (T): -2.227 -0.230 0.838 -0.053 -0.498 0.042 RESID 69 (G): -2.186 ----- ----- -0.112 ----- 0.283 RESID 70 (S): ----- ----- ----- -0.793 1.330 ----- RESID 71 (G): 0.490 ----- ----- -0.578 ----- -0.086 RESID 72 (V): -3.357 0.188 -1.289 -1.369 0.818 -0.379 RESID 73 (S): -2.652 ----- 1.083 -2.855 1.881 -0.613 RESID 74 (E): -3.248 0.032 ----- 0.584 1.664 0.140 RESID 75 (N): -1.850 0.306 0.080 -1.227 1.368 0.357 RESID 76 (P): ----- -0.020 ----- 0.869 0.578 ----- RESID 77 (F): -1.151 0.010 0.470 0.167 0.377 0.546 RESID 78 (I): 0.491 -0.197 -0.335 -1.877 -0.564 -0.293 RESID 79 (L): -1.900 0.193 -0.146 -0.661 -0.285 -0.798 RESID 80 (E): 0.289 -0.173 -0.300 0.059 0.038 -0.443 RESID 81 (A): -0.392 -0.119 0.466 0.329 0.758 0.283 RESID 82 (K): -1.826 -0.184 1.497 1.814 -0.269 -0.255 RESID 83 (V): 4.150 -0.508 0.272 2.374 -0.776 0.635 RESID 84 (R): 2.040 ----- 0.859 -0.076 0.751 1.384 RESID 85 (A): -1.165 -0.230 0.644 -0.277 0.370 0.350 RESID 86 (T): -3.663 -0.194 1.268 0.679 -0.153 0.492 RESID 87 (T): 0.805 0.051 0.594 0.006 0.465 0.189 RESID 88 (V): -1.138 0.134 1.465 0.773 0.558 -0.074 RESID 89 (A): 1.964 0.320 0.773 -0.219 1.308 0.833 RESID 90 (E): 1.300 -0.269 -1.340 0.476 -1.049 0.253 RESID 91 (K): -2.004 -0.022 0.201 0.558 -0.237 -0.300 RESID 92 (F): 1.825 0.297 -2.323 -1.555 0.300 -0.342 RESID 93 (V): 1.067 -0.546 -0.294 0.090 -0.003 0.311 RESID 94 (I): 1.348 0.254 0.308 -0.221 0.291 0.765 RESID 95 (A): 0.053 0.062 0.031 0.834 -0.657 -0.093 RESID 96 (I): -0.631 -0.201 -0.505 -1.606 -2.957 0.335 RESID 97 (E): -2.103 -0.201 1.610 0.083 0.412 0.795 RESID 98 (E): 0.670 -0.105 1.845 0.537 0.443 0.507 RESID 99 (E): -0.402 0.076 0.216 -0.262 -0.335 0.386 RESID 100 (A): 0.204 -0.163 -0.619 0.291 -1.171 1.119 RESID 101 (T): -0.828 -0.294 ----- 1.561 0.202 0.145 RESID 102 (K): 3.416 -0.146 ----- 0.876 -0.007 0.382 RESID 103 (L): -4.080 0.412 0.670 -2.035 1.355 -0.756 RESID 104 (K): 3.671 -0.054 1.199 2.403 0.520 -0.155 RESID 105 (E): -1.773 0.423 0.743 0.137 0.583 0.820 RESID 106 (T): -3.938 0.709 1.458 -2.300 1.997 -1.040 RESID 107 (G): 0.110 ----- -0.074 0.720 ----- 0.643 RESID 108 (S): 4.185 ----- ----- -2.254 3.043 0.311 RESID 109 (S): ----- 0.054 0.047 0.937 -0.410 ----- RESID 110 (G): -1.835 ----- 0.724 -0.762 ----- -0.049 RESID 111 (E): 0.814 -0.434 -1.368 1.434 -0.323 -0.038 RESID 112 (F): -1.082 0.055 0.617 0.274 -0.547 -0.406 RESID 113 (S): 0.645 0.153 2.147 0.598 -0.179 0.012 RESID 114 (A): -0.413 0.180 1.619 -0.203 0.162 0.014 RESID 115 (M): 1.115 -0.356 -0.433 3.674 -0.459 -0.150 RESID 116 (Y): -1.869 0.124 -0.929 0.455 -0.137 -0.169 RESID 117 (D): -0.053 -0.285 0.694 0.333 -0.546 0.685 RESID 118 (L): -1.398 0.208 -0.583 -0.076 1.100 0.003 RESID 119 (M): -0.835 -0.068 -0.703 2.845 2.363 0.464 RESID 120 (F): -1.108 -0.263 0.996 0.204 0.151 1.037 RESID 121 (E): 2.250 -0.198 2.017 0.590 -0.228 0.066 RESID 122 (V): -1.939 -0.010 -0.685 -0.221 -0.480 0.308 RESID 123 (S): -0.409 0.261 -1.809 0.867 ----- -0.552 RESID 124 (K): -2.157 -0.148 1.023 0.618 -2.107 -0.417 RESID 125 (P): ----- 0.138 ----- -0.676 -0.603 ----- RESID 126 (L): 0.322 -0.254 -0.938 1.069 1.064 -0.874 RESID 127 (Q): 0.269 ----- 2.237 -0.341 0.812 0.172 RESID 128 (K): 1.727 0.115 -2.141 -0.219 -0.682 0.355 RESID 129 (L): 1.039 0.013 -1.087 -1.167 -0.604 -0.156 RESID 130 (G): -3.629 ----- 1.216 0.888 ----- -0.048 RESID 131 (I): 0.328 0.034 -1.619 -0.655 -3.432 -0.791 RESID 132 (Q): 8.220 -0.428 0.436 2.093 -1.932 0.080 RESID 133 (E): -7.365 -0.280 0.635 1.156 -0.733 0.496 RESID 134 (M): -0.471 0.242 0.295 -0.976 0.961 -0.199 RESID 135 (T): 3.743 -0.049 0.126 0.588 -0.171 -0.341 RESID 136 (K): 2.308 -0.398 -0.890 -0.916 -0.550 0.843 RESID 137 (T): -3.614 -0.095 0.157 0.245 0.643 -0.554 RESID 138 (V): -1.139 0.039 -0.367 0.904 0.619 -1.308 RESID 139 (S): 2.776 0.281 2.104 0.014 -0.018 1.230 RESID 140 (D): 0.663 -0.172 2.661 0.708 -1.189 0.878 RESID 141 (A): 0.715 0.036 0.748 -0.022 0.642 -0.243 RESID 142 (A): 1.141 0.083 -0.598 -1.574 -0.163 0.192 RESID 143 (E): 0.274 -0.128 -0.554 -0.035 0.189 -0.377 RESID 144 (E): -3.837 -0.008 -0.873 -1.372 0.722 -0.760 RESID 145 (N): 2.195 -0.047 12.653 -1.095 1.274 -0.360 RESID 146 (P): ----- 0.167 ----- -1.231 -0.202 ----- RESID 147 (P): ----- 0.236 ----- -0.901 -3.456 ----- RESID 148 (T): -9.923 0.069 0.917 -0.545 -1.450 -0.234 RESID 149 (T): -5.429 -0.322 -0.438 -1.504 1.451 0.180 RESID 150 (A): -0.486 -0.627 ----- -0.119 0.081 -0.835 RESID 151 (Q): -1.257 -0.204 -0.038 0.632 -0.967 -0.433 RESID 152 (G): -0.562 ----- -0.649 0.612 ----- 0.408 RESID 153 (V): -2.751 -0.144 0.377 2.125 -0.062 0.206 RESID 154 (L): -0.786 0.019 1.911 -0.531 -0.283 1.073 RESID 155 (E): 1.091 0.157 0.354 -0.743 -0.134 0.571 RESID 156 (I): 1.426 -0.086 0.155 0.813 1.910 0.668 RESID 157 (A): -0.813 0.046 -0.779 -0.376 0.118 0.459 RESID 158 (K): 0.614 -0.028 -0.020 -0.226 -0.832 0.066 RESID 159 (K): -1.238 -0.021 0.742 0.605 -1.222 -0.287 RESID 160 (M): 1.218 -0.442 -1.226 1.118 -1.042 0.150 RESID 161 (R): -0.554 -0.272 -1.136 0.887 -0.457 0.899 RESID 162 (E): 0.246 -0.060 0.456 0.572 0.178 0.147 RESID 163 (K): -0.315 0.101 -1.703 -0.063 -1.438 -0.158 RESID 164 (L): -3.205 -0.108 -0.282 -0.047 -0.339 -0.238 RESID 165 (Q): 0.013 0.262 1.026 0.061 -1.021 0.801 RESID 166 (R): 1.711 0.137 1.600 0.866 0.167 -0.247 RESID 167 (V): 5.308 -0.001 1.732 -0.213 1.091 0.727 RESID 168 (H): 4.774 -0.560 -0.370 2.788 0.054 1.175 RESID 169 (T): -1.894 -0.017 -0.868 0.340 0.839 1.154 RESID 170 (K): -0.903 0.087 0.397 -1.391 -0.431 0.104 RESID 171 (N): -1.260 -0.248 -2.543 1.421 1.062 0.096 RESID 172 (Y): -0.228 -0.349 -0.872 -0.457 0.537 0.839 RESID 173 (C): -2.014 ----- 0.649 -2.723 12.207 0.423 RESID 174 (T): 1.989 -0.131 -0.915 1.571 0.253 -0.570 RESID 175 (L): 1.180 -0.191 ----- 0.516 0.339 0.081 RESID 176 (K): -1.549 -0.177 1.421 -1.851 -1.806 0.343 RESID 177 (K): 0.420 0.349 -0.287 -1.601 0.078 -0.319 RESID 178 (K): -0.062 -0.005 0.094 -0.826 0.188 -0.112 RESID 179 (E): 0.848 -0.081 -1.308 -0.715 -0.065 -0.067 RESID 180 (N): 0.817 0.199 -1.250 -2.151 -0.375 -0.162 RESID 181 (S): ----- 0.397 ----- -0.391 1.492 -0.772 RESID 182 (T): -1.550 0.146 -0.510 -1.829 -0.116 0.005 RESID 183 (F): 3.103 0.143 -0.943 0.452 1.948 -0.150 RESID 184 (T): 6.871 -0.082 ----- -1.798 2.552 -0.614 RESID 185 (D): 2.009 -0.288 2.265 -0.905 1.939 0.180 RESID 186 (E): ----- -0.096 ----- 2.753 -2.548 ----- RESID 189 (K): -6.182 -0.275 1.122 1.674 0.376 0.674 RESID 190 (N): -4.929 0.282 -0.334 -0.433 -0.122 -0.691 DATA CS_STAT_INFO N RMS: 2.498 ppm Count: 155 Average Difference: 0.121 +/- 2.503 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 165 Average Difference: 0.029 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.538 ppm Count: 145 Average Difference: -0.335 +/- 1.506 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 164 Average Difference: -0.065 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.470 ppm Count: 154 Average Difference: -0.091 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 156 Average Difference: -0.133 +/- 0.532 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 25 (A): N 125.000 125.000 124.915 0.085 RESID 25 (A): HA 4.370 4.370 4.168 0.202 RESID 25 (A): CA 52.300 52.300 52.644 -0.344 RESID 25 (A): CB 19.700 19.700 18.181 1.519 RESID 25 (A): H 8.690 8.690 8.233 0.457 RESID 26 (G): N 106.920 106.920 105.967 0.953 RESID 26 (G): CA 44.000 44.000 45.168 -1.168 RESID 26 (G): H 7.940 7.940 7.964 -0.024 RESID 27 (L): N 119.140 119.140 122.780 -3.640 RESID 27 (L): HA 4.410 4.410 4.556 -0.146 RESID 27 (L): C 177.100 177.100 177.731 -0.631 RESID 27 (L): CA 54.400 54.400 53.325 1.075 RESID 27 (L): CB 42.100 42.100 40.583 1.517 RESID 27 (L): H 8.210 8.210 8.056 0.154 RESID 28 (T): N 112.940 112.940 111.092 1.848 RESID 28 (T): HA 4.650 4.650 3.991 0.659 RESID 28 (T): C 175.500 175.500 175.989 -0.489 RESID 28 (T): CA 60.100 60.100 64.535 -4.435 RESID 28 (T): CB 72.600 72.600 69.200 3.400 RESID 28 (T): H 9.220 9.220 7.490 1.730 RESID 29 (G): N 108.230 108.230 107.728 0.502 RESID 29 (G): C 174.800 174.800 174.151 0.649 RESID 29 (G): CA 46.000 46.000 44.978 1.022 RESID 29 (G): H 8.520 8.520 7.808 0.712 RESID 30 (A): HA 4.040 4.040 3.911 0.129 RESID 30 (A): CA 54.800 54.800 55.658 -0.858 RESID 30 (A): CB 18.200 18.200 18.237 -0.037 RESID 31 (T): N 116.970 116.970 114.930 2.040 RESID 31 (T): HA 3.740 3.740 3.875 -0.135 RESID 31 (T): C 175.300 175.300 176.751 -1.451 RESID 31 (T): CA 67.000 67.000 66.443 0.557 RESID 31 (T): CB 68.700 68.700 68.412 0.288 RESID 31 (T): H 8.110 8.110 8.151 -0.041 RESID 32 (K): N 120.540 120.540 122.481 -1.941 RESID 32 (K): HA 3.590 3.590 4.071 -0.481 RESID 32 (K): C 176.900 176.900 178.928 -2.028 RESID 32 (K): CA 59.800 59.800 58.754 1.046 RESID 32 (K): CB 32.400 32.400 31.612 0.788 RESID 32 (K): H 6.860 6.860 7.351 -0.491 RESID 33 (I): N 115.940 115.940 120.325 -4.385 RESID 33 (I): HA 3.710 3.710 3.736 -0.026 RESID 33 (I): C 179.000 179.000 178.348 0.652 RESID 33 (I): CA 64.000 64.000 65.592 -1.592 RESID 33 (I): CB 38.000 38.000 37.863 0.137 RESID 33 (I): H 7.380 7.380 8.745 -1.365 RESID 34 (R): N 118.350 118.350 120.375 -2.025 RESID 34 (R): HA 4.040 4.040 4.000 0.040 RESID 34 (R): C 180.000 180.000 178.807 1.193 RESID 34 (R): CA 59.400 59.400 59.925 -0.525 RESID 34 (R): CB 30.300 30.300 30.162 0.138 RESID 34 (R): H 8.250 8.250 8.555 -0.305 RESID 35 (L): N 117.420 117.420 119.620 -2.200 RESID 35 (L): HA 4.170 4.170 4.030 0.140 RESID 35 (L): C 179.000 179.000 178.904 0.096 RESID 35 (L): CA 58.000 58.000 57.974 0.027 RESID 35 (L): CB 40.800 40.800 41.813 -1.013 RESID 35 (L): H 8.340 8.340 8.099 0.241 RESID 36 (E): N 117.890 117.890 120.005 -2.115 RESID 36 (E): HA 4.020 4.020 3.912 0.108 RESID 36 (E): C 180.100 180.100 178.607 1.493 RESID 36 (E): CA 60.200 60.200 59.906 0.294 RESID 36 (E): CB 28.300 28.300 29.671 -1.371 RESID 36 (E): H 8.610 8.610 8.286 0.324 RESID 37 (R): N 121.100 121.100 119.900 1.200 RESID 37 (R): HA 4.240 4.240 4.063 0.177 RESID 37 (R): C 178.100 178.100 178.746 -0.646 RESID 37 (R): CA 58.500 58.500 59.511 -1.011 RESID 37 (R): CB 30.200 30.200 30.349 -0.149 RESID 37 (R): H 7.980 7.980 8.438 -0.458 RESID 38 (S): N 115.420 115.420 114.932 0.488 RESID 38 (S): HA 4.380 4.380 4.452 -0.072 RESID 38 (S): C 177.300 177.300 175.953 1.347 RESID 38 (S): CA 62.200 62.200 60.822 1.378 RESID 38 (S): CB 63.200 63.200 63.450 -0.250 RESID 38 (S): H 8.230 8.230 8.309 -0.079 RESID 39 (A): N 123.970 123.970 123.873 0.097 RESID 39 (A): HA 3.630 3.630 4.224 -0.594 RESID 39 (A): C 179.500 179.500 179.361 0.139 RESID 39 (A): CA 54.700 54.700 54.633 0.067 RESID 39 (A): CB 18.000 18.000 18.528 -0.528 RESID 39 (A): H 8.280 8.280 8.101 0.179 RESID 40 (K): N 121.690 121.690 119.467 2.223 RESID 40 (K): HA 4.090 4.090 4.009 0.081 RESID 40 (K): C 178.000 178.000 177.848 0.152 RESID 40 (K): CA 58.400 58.400 59.348 -0.948 RESID 40 (K): CB 31.800 31.800 32.267 -0.467 RESID 40 (K): H 7.930 7.930 8.311 -0.381 RESID 41 (D): N 118.730 118.730 119.070 -0.340 RESID 41 (D): HA 4.360 4.360 4.479 -0.119 RESID 41 (D): C 179.900 179.900 178.738 1.162 RESID 41 (D): CA 57.700 57.700 56.849 0.852 RESID 41 (D): CB 39.600 39.600 40.329 -0.729 RESID 41 (D): H 8.320 8.320 7.668 0.652 RESID 42 (I): N 118.180 118.180 120.103 -1.923 RESID 42 (I): HA 3.690 3.690 3.743 -0.053 RESID 42 (I): C 177.400 177.400 177.834 -0.434 RESID 42 (I): CA 65.200 65.200 65.399 -0.199 RESID 42 (I): CB 37.900 37.900 37.868 0.032 RESID 42 (I): H 7.420 7.420 7.822 -0.402 RESID 43 (T): N 113.360 113.360 111.785 1.575 RESID 43 (T): HA 3.770 3.770 4.023 -0.253 RESID 43 (T): C 177.800 177.800 176.242 1.558 RESID 43 (T): CA 66.400 66.400 65.392 1.008 RESID 43 (T): CB 67.400 67.400 68.583 -1.183 RESID 43 (T): H 7.610 7.610 7.550 0.060 RESID 44 (D): N 123.650 123.650 121.974 1.676 RESID 44 (D): HA 4.410 4.410 4.402 0.008 RESID 44 (D): C 179.200 179.200 178.033 1.167 RESID 44 (D): CA 57.200 57.200 57.172 0.028 RESID 44 (D): CB 39.600 39.600 40.724 -1.124 RESID 44 (D): H 9.260 9.260 8.063 1.197 RESID 45 (E): N 123.560 123.560 118.740 4.820 RESID 45 (E): HA 4.370 4.370 4.128 0.242 RESID 45 (E): C 178.500 178.500 179.371 -0.871 RESID 45 (E): CA 58.200 58.200 58.942 -0.742 RESID 45 (E): CB 29.200 29.200 29.738 -0.538 RESID 45 (E): H 7.750 7.750 7.822 -0.072 RESID 46 (I): N 119.940 119.940 115.111 4.829 RESID 46 (I): HA 3.620 3.620 3.791 -0.171 RESID 46 (I): C 177.600 177.600 177.541 0.059 RESID 46 (I): CA 65.600 65.600 64.176 1.424 RESID 46 (I): CB 37.000 37.000 37.455 -0.454 RESID 46 (I): H 8.360 8.360 7.298 1.062 RESID 47 (D): N 120.730 120.730 121.640 -0.910 RESID 47 (D): HA 4.400 4.400 4.383 0.017 RESID 47 (D): C 178.900 178.900 178.278 0.622 RESID 47 (D): CA 57.500 57.500 57.406 0.094 RESID 47 (D): CB 39.900 39.900 40.125 -0.225 RESID 47 (D): H 8.280 8.280 8.047 0.233 RESID 48 (A): N 123.870 123.870 121.156 2.714 RESID 48 (A): HA 4.120 4.120 4.052 0.068 RESID 48 (A): C 180.400 180.400 179.294 1.106 RESID 48 (A): CA 55.500 55.500 54.904 0.596 RESID 48 (A): CB 17.800 17.800 18.414 -0.614 RESID 48 (A): H 7.880 7.880 7.517 0.363 RESID 49 (I): N 121.970 121.970 117.735 4.235 RESID 49 (I): HA 3.730 3.730 3.884 -0.154 RESID 49 (I): C 178.400 178.400 178.123 0.277 RESID 49 (I): CA 65.900 65.900 64.677 1.223 RESID 49 (I): CB 37.500 37.500 37.747 -0.247 RESID 49 (I): H 8.710 8.710 7.483 1.227 RESID 50 (K): N 119.820 119.820 120.029 -0.209 RESID 50 (K): HA 3.880 3.880 4.152 -0.272 RESID 50 (K): C 179.900 179.900 179.219 0.681 RESID 50 (K): CA 60.400 60.400 59.772 0.628 RESID 50 (K): CB 31.900 31.900 32.106 -0.206 RESID 50 (K): H 8.540 8.540 7.897 0.643 RESID 51 (K): N 121.960 121.960 118.822 3.138 RESID 51 (K): HA 4.090 4.090 4.059 0.031 RESID 51 (K): C 179.200 179.200 179.052 0.148 RESID 51 (K): CA 59.300 59.300 59.321 -0.021 RESID 51 (K): CB 31.400 31.400 32.336 -0.936 RESID 51 (K): H 8.070 8.070 7.582 0.488 RESID 52 (D): N 121.710 121.710 119.604 2.106 RESID 52 (D): HA 4.470 4.470 4.493 -0.023 RESID 52 (D): C 178.500 178.500 178.586 -0.086 RESID 52 (D): CA 57.000 57.000 56.857 0.143 RESID 52 (D): CB 41.000 41.000 40.314 0.686 RESID 52 (D): H 8.340 8.340 7.856 0.484 RESID 53 (A): N 121.990 121.990 121.618 0.372 RESID 53 (A): HA 3.340 3.340 4.096 -0.756 RESID 53 (A): C 179.500 179.500 179.397 0.103 RESID 53 (A): CA 55.100 55.100 54.663 0.438 RESID 53 (A): CB 18.100 18.100 18.431 -0.331 RESID 53 (A): H 8.800 8.800 7.917 0.883 RESID 54 (A): N 119.970 119.970 121.888 -1.918 RESID 54 (A): HA 4.150 4.150 4.103 0.047 RESID 54 (A): C 181.600 181.600 178.515 3.085 RESID 54 (A): CA 54.700 54.700 54.338 0.362 RESID 54 (A): CB 17.800 17.800 18.330 -0.530 RESID 54 (A): H 7.730 7.730 7.567 0.163 RESID 55 (L): N 119.660 119.660 116.535 3.125 RESID 55 (L): HA 4.140 4.140 4.057 0.083 RESID 55 (L): C 179.100 179.100 177.030 2.070 RESID 55 (L): CA 57.000 57.000 56.638 0.362 RESID 55 (L): CB 41.900 41.900 41.573 0.327 RESID 55 (L): H 7.660 7.660 7.599 0.061 RESID 56 (K): N 117.160 117.160 117.301 -0.141 RESID 56 (K): HA 4.210 4.210 4.498 -0.288 RESID 56 (K): C 176.600 176.600 176.795 -0.195 RESID 56 (K): CA 56.100 56.100 55.062 1.038 RESID 56 (K): CB 33.200 33.200 34.513 -1.313 RESID 56 (K): H 7.610 7.610 7.590 0.020 RESID 57 (G): N 108.680 108.680 111.643 -2.963 RESID 57 (G): C 174.400 174.400 173.838 0.562 RESID 57 (G): CA 46.200 46.200 45.216 0.984 RESID 57 (G): H 7.710 7.710 8.681 -0.971 RESID 58 (V): N 121.000 121.000 120.419 0.581 RESID 58 (V): HA 3.900 3.900 4.241 -0.341 RESID 58 (V): C 174.200 174.200 174.943 -0.743 RESID 58 (V): CA 61.500 61.500 60.844 0.656 RESID 58 (V): CB 32.800 32.800 33.769 -0.969 RESID 58 (V): H 7.990 7.990 7.738 0.252 RESID 59 (N): N 124.960 124.960 125.679 -0.719 RESID 59 (N): HA 4.670 4.670 4.829 -0.159 RESID 59 (N): C 175.700 175.700 175.562 0.138 RESID 59 (N): CA 51.600 51.600 52.585 -0.985 RESID 59 (N): CB 39.100 39.100 38.954 0.146 RESID 59 (N): H 8.460 8.460 8.338 0.122 RESID 60 (F): N 124.460 124.460 120.308 4.152 RESID 60 (F): HA 4.140 4.140 4.331 -0.191 RESID 60 (F): C 177.000 177.000 175.322 1.678 RESID 60 (F): CA 60.400 60.400 59.621 0.779 RESID 60 (F): CB 39.200 39.200 38.443 0.757 RESID 60 (F): H 8.780 8.780 8.553 0.227 RESID 61 (D): N 119.270 119.270 116.818 2.452 RESID 61 (D): HA 4.490 4.490 4.107 0.383 RESID 61 (D): C 177.000 177.000 175.302 1.698 RESID 61 (D): CA 55.500 55.500 56.828 -1.328 RESID 61 (D): CB 40.000 40.000 39.788 0.213 RESID 61 (D): H 8.400 8.400 8.319 0.081 RESID 62 (A): N 122.020 122.020 121.364 0.656 RESID 62 (A): HA 4.200 4.200 3.745 0.455 RESID 62 (A): C 178.300 178.300 177.247 1.053 RESID 62 (A): CA 52.900 52.900 52.144 0.756 RESID 62 (A): CB 18.500 18.500 17.721 0.779 RESID 62 (A): H 7.740 7.740 8.182 -0.442 RESID 63 (F): N 116.940 116.940 120.128 -3.188 RESID 63 (F): HA 4.380 4.380 4.204 0.176 RESID 63 (F): C 176.100 176.100 176.289 -0.189 RESID 63 (F): CA 58.300 58.300 58.909 -0.609 RESID 63 (F): CB 38.800 38.800 39.285 -0.485 RESID 63 (F): H 7.730 7.730 7.679 0.051 RESID 64 (K): N 119.840 119.840 121.825 -1.985 RESID 64 (K): HA 4.220 4.220 4.445 -0.225 RESID 64 (K): C 176.100 176.100 175.946 0.154 RESID 64 (K): CA 56.600 56.600 56.504 0.096 RESID 64 (K): CB 32.900 32.900 33.279 -0.379 RESID 64 (K): H 7.650 7.650 8.515 -0.865 RESID 65 (D): N 120.770 120.770 118.005 2.765 RESID 65 (D): HA 4.570 4.570 4.611 -0.040 RESID 65 (D): C 176.100 176.100 176.567 -0.467 RESID 65 (D): CA 54.200 54.200 54.868 -0.668 RESID 65 (D): CB 40.900 40.900 40.748 0.152 RESID 65 (D): H 8.030 8.030 8.350 -0.320 RESID 66 (K): N 122.070 122.070 120.852 1.218 RESID 66 (K): HA 4.280 4.280 4.140 0.140 RESID 66 (K): C 176.800 176.800 176.829 -0.029 RESID 66 (K): CA 56.500 56.500 57.139 -0.639 RESID 66 (K): CB 32.800 32.800 32.577 0.223 RESID 66 (K): H 8.180 8.180 8.369 -0.189 RESID 67 (K): N 122.170 122.170 119.468 2.702 RESID 67 (K): HA 4.350 4.350 4.173 0.177 RESID 67 (K): C 177.000 177.000 177.240 -0.240 RESID 67 (K): CA 56.600 56.600 56.948 -0.348 RESID 67 (K): CB 32.800 32.800 33.085 -0.285 RESID 67 (K): H 8.460 8.460 7.814 0.646 RESID 68 (T): N 114.390 114.390 119.445 -5.055 RESID 68 (T): HA 4.330 4.330 4.460 -0.130 RESID 68 (T): C 175.200 175.200 175.449 -0.249 RESID 68 (T): CA 62.000 62.000 62.177 -0.177 RESID 68 (T): CB 69.900 69.900 69.939 -0.039 RESID 68 (T): H 8.120 8.120 8.312 -0.192 RESID 69 (G): N 111.200 111.200 109.073 2.127 RESID 69 (G): CA 45.200 45.200 44.641 0.560 RESID 69 (G): H 8.450 8.450 8.452 -0.002 RESID 70 (S): CA 58.400 58.400 58.411 -0.011 RESID 70 (S): CB 64.000 64.000 63.868 0.132 RESID 71 (G): N 111.200 111.200 112.275 -1.075 RESID 71 (G): CA 45.000 45.000 46.201 -1.201 RESID 71 (G): H 8.580 8.580 8.598 -0.018 RESID 72 (V): N 118.910 118.910 118.873 0.037 RESID 72 (V): HA 4.130 4.130 4.048 0.082 RESID 72 (V): C 176.100 176.100 176.506 -0.406 RESID 72 (V): CA 62.100 62.100 62.541 -0.441 RESID 72 (V): CB 32.500 32.500 32.767 -0.267 RESID 72 (V): H 7.860 7.860 7.497 0.363 RESID 73 (S): N 118.500 118.500 116.627 1.873 RESID 73 (S): C 176.100 176.100 173.297 2.803 RESID 73 (S): CA 58.300 58.300 58.567 -0.267 RESID 73 (S): CB 63.800 63.800 61.857 1.943 RESID 73 (S): H 8.300 8.300 8.429 -0.129 RESID 74 (E): N 122.560 122.560 122.703 -0.143 RESID 74 (E): HA 4.270 4.270 4.491 -0.221 RESID 74 (E): CA 55.700 55.700 56.228 -0.528 RESID 74 (E): CB 30.500 30.500 32.770 -2.270 RESID 74 (E): H 8.360 8.360 7.954 0.406 RESID 75 (N): N 122.830 122.830 119.540 3.290 RESID 75 (N): HA 4.820 4.820 5.056 -0.236 RESID 75 (N): C 174.800 174.800 174.534 0.266 RESID 75 (N): CA 51.400 51.400 51.695 -0.295 RESID 75 (N): CB 39.200 39.200 38.836 0.364 RESID 75 (N): H 8.450 8.450 8.517 -0.067 RESID 76 (P): HA 4.180 4.180 4.511 -0.331 RESID 76 (P): CA 65.200 65.200 63.863 1.337 RESID 76 (P): CB 32.000 32.000 32.000 -0.000 RESID 77 (F): N 118.060 118.060 121.137 -3.077 RESID 77 (F): HA 4.270 4.270 4.199 0.071 RESID 77 (F): C 177.500 177.500 176.929 0.571 RESID 77 (F): CA 61.500 61.500 61.858 -0.357 RESID 77 (F): CB 39.400 39.400 39.289 0.111 RESID 77 (F): H 8.430 8.430 7.940 0.490 RESID 78 (I): N 119.350 119.350 118.357 0.993 RESID 78 (I): HA 3.500 3.500 3.699 -0.199 RESID 78 (I): C 177.400 177.400 177.021 0.379 RESID 78 (I): CA 63.500 63.500 63.428 0.072 RESID 78 (I): CB 37.000 37.000 37.803 -0.803 RESID 78 (I): H 7.540 7.540 7.968 -0.428 RESID 79 (L): N 118.450 118.450 120.295 -1.845 RESID 79 (L): HA 4.150 4.150 4.054 0.096 RESID 79 (L): C 179.200 179.200 179.159 0.041 RESID 79 (L): CA 57.800 57.800 58.336 -0.536 RESID 79 (L): CB 41.100 41.100 41.825 -0.725 RESID 79 (L): H 7.260 7.260 7.580 -0.320 RESID 80 (E): N 117.980 117.980 118.848 -0.868 RESID 80 (E): HA 3.650 3.650 3.860 -0.210 RESID 80 (E): C 178.700 178.700 178.882 -0.182 RESID 80 (E): CA 59.300 59.300 59.120 0.180 RESID 80 (E): CB 29.500 29.500 29.154 0.346 RESID 80 (E): H 7.890 7.890 7.863 0.027 RESID 81 (A): N 122.040 122.040 122.301 -0.261 RESID 81 (A): HA 3.800 3.800 3.974 -0.174 RESID 81 (A): C 179.500 179.500 178.522 0.978 RESID 81 (A): CA 55.200 55.200 54.697 0.503 RESID 81 (A): CB 18.800 18.800 18.027 0.773 RESID 81 (A): H 8.400 8.400 7.629 0.771 RESID 82 (K): N 116.000 116.000 118.092 -2.092 RESID 82 (K): HA 3.850 3.850 4.096 -0.246 RESID 82 (K): C 180.300 180.300 178.427 1.873 RESID 82 (K): CA 61.100 61.100 58.887 2.213 RESID 82 (K): CB 32.200 32.200 32.403 -0.203 RESID 82 (K): H 8.000 8.000 7.509 0.491 RESID 83 (V): N 122.920 122.920 119.286 3.634 RESID 83 (V): HA 3.330 3.330 3.703 -0.373 RESID 83 (V): C 178.300 178.300 178.300 0.000 RESID 83 (V): CA 67.900 67.900 65.951 1.949 RESID 83 (V): CB 31.200 31.200 31.680 -0.480 RESID 83 (V): H 8.110 8.110 7.644 0.466 RESID 84 (R): N 121.770 121.770 119.307 2.463 RESID 84 (R): C 179.500 179.500 178.428 1.072 RESID 84 (R): CA 59.200 59.200 58.752 0.448 RESID 84 (R): CB 30.800 30.800 29.177 1.623 RESID 84 (R): H 8.710 8.710 7.644 1.066 RESID 85 (A): N 119.450 119.450 121.576 -2.126 RESID 85 (A): HA 3.890 3.890 4.112 -0.222 RESID 85 (A): C 179.500 179.500 179.015 0.485 RESID 85 (A): CA 55.000 55.000 55.272 -0.272 RESID 85 (A): CB 19.000 19.000 18.452 0.548 RESID 85 (A): H 8.700 8.700 7.595 1.105 RESID 86 (T): N 106.650 106.650 111.107 -4.457 RESID 86 (T): HA 3.970 3.970 3.992 -0.022 RESID 86 (T): C 177.700 177.700 177.106 0.594 RESID 86 (T): CA 66.000 66.000 66.236 -0.236 RESID 86 (T): CB 68.200 68.200 68.704 -0.504 RESID 86 (T): H 8.150 8.150 7.793 0.357 RESID 87 (T): N 120.430 120.430 119.967 0.463 RESID 87 (T): HA 4.050 4.050 4.000 0.050 RESID 87 (T): C 176.800 176.800 176.270 0.530 RESID 87 (T): CA 67.300 67.300 66.661 0.639 RESID 87 (T): CB 68.600 68.600 68.913 -0.313 RESID 87 (T): H 7.920 7.920 7.738 0.182 RESID 88 (V): N 119.230 119.230 120.920 -1.690 RESID 88 (V): HA 3.980 3.980 3.749 0.231 RESID 88 (V): C 178.500 178.500 177.571 0.929 RESID 88 (V): CA 65.600 65.600 65.948 -0.348 RESID 88 (V): CB 31.700 31.700 31.255 0.445 RESID 88 (V): H 7.380 7.380 7.488 -0.108 RESID 89 (A): N 124.260 124.260 121.458 2.802 RESID 89 (A): HA 4.250 4.250 3.965 0.285 RESID 89 (A): C 179.900 179.900 179.455 0.445 RESID 89 (A): CA 54.900 54.900 55.292 -0.392 RESID 89 (A): CB 19.500 19.500 18.091 1.409 RESID 89 (A): H 8.390 8.390 7.953 0.437 RESID 90 (E): N 120.180 120.180 118.312 1.868 RESID 90 (E): HA 3.720 3.720 3.988 -0.268 RESID 90 (E): C 177.600 177.600 178.720 -1.120 RESID 90 (E): CA 59.900 59.900 59.915 -0.015 RESID 90 (E): CB 28.300 28.300 29.400 -1.100 RESID 90 (E): H 8.520 8.520 8.152 0.368 RESID 91 (K): N 116.340 116.340 117.694 -1.354 RESID 91 (K): HA 3.960 3.960 3.993 -0.033 RESID 91 (K): C 179.200 179.200 178.837 0.363 RESID 91 (K): CA 59.800 59.800 59.156 0.644 RESID 91 (K): CB 32.000 32.000 31.991 0.009 RESID 91 (K): H 7.210 7.210 7.703 -0.493 RESID 92 (F): N 120.990 120.990 119.193 1.797 RESID 92 (F): HA 4.510 4.510 4.210 0.300 RESID 92 (F): C 175.100 175.100 176.719 -1.619 RESID 92 (F): CA 59.800 59.800 61.151 -1.351 RESID 92 (F): CB 39.200 39.200 38.966 0.234 RESID 92 (F): H 7.180 7.180 7.542 -0.362 RESID 93 (V): N 120.330 120.330 119.403 0.927 RESID 93 (V): HA 3.090 3.090 3.549 -0.459 RESID 93 (V): C 177.500 177.500 177.709 -0.209 RESID 93 (V): CA 66.900 66.900 66.681 0.219 RESID 93 (V): CB 31.400 31.400 31.389 0.011 RESID 93 (V): H 7.930 7.930 7.545 0.385 RESID 94 (I): N 120.410 120.410 119.468 0.942 RESID 94 (I): HA 3.830 3.830 3.575 0.255 RESID 94 (I): C 177.700 177.700 177.900 -0.200 RESID 94 (I): CA 65.000 65.000 65.373 -0.373 RESID 94 (I): CB 37.300 37.300 37.325 -0.025 RESID 94 (I): H 8.180 8.180 7.419 0.761 RESID 95 (A): N 122.440 122.440 121.741 0.699 RESID 95 (A): HA 3.960 3.960 3.914 0.046 RESID 95 (A): C 179.600 179.600 179.391 0.209 RESID 95 (A): CA 55.900 55.900 55.152 0.748 RESID 95 (A): CB 17.200 17.200 17.996 -0.796 RESID 95 (A): H 7.340 7.340 7.543 -0.203 RESID 96 (I): N 119.330 119.330 117.986 1.344 RESID 96 (I): HA 3.440 3.440 3.663 -0.223 RESID 96 (I): C 177.400 177.400 177.847 -0.447 RESID 96 (I): CA 62.800 62.800 63.141 -0.341 RESID 96 (I): CB 34.400 34.400 36.403 -2.003 RESID 96 (I): H 7.820 7.820 7.531 0.289 RESID 97 (E): N 118.440 118.440 121.333 -2.893 RESID 97 (E): HA 3.690 3.690 3.848 -0.158 RESID 97 (E): C 180.500 180.500 178.876 1.624 RESID 97 (E): CA 59.700 59.700 59.861 -0.161 RESID 97 (E): CB 29.700 29.700 29.360 0.340 RESID 97 (E): H 8.380 8.380 7.761 0.619 RESID 98 (E): N 120.470 120.470 118.420 2.050 RESID 98 (E): HA 3.940 3.940 4.043 -0.103 RESID 98 (E): C 180.600 180.600 179.329 1.271 RESID 98 (E): CA 59.700 59.700 59.171 0.529 RESID 98 (E): CB 30.200 30.200 29.215 0.985 RESID 98 (E): H 8.800 8.800 7.744 1.056 RESID 99 (E): N 119.230 119.230 118.875 0.355 RESID 99 (E): HA 4.140 4.140 4.082 0.058 RESID 99 (E): C 178.900 178.900 178.920 -0.020 RESID 99 (E): CA 58.600 58.600 58.714 -0.114 RESID 99 (E): CB 29.300 29.300 29.328 -0.029 RESID 99 (E): H 8.840 8.840 7.732 1.108 RESID 100 (A): N 121.950 121.950 121.748 0.202 RESID 100 (A): HA 4.000 4.000 4.215 -0.215 RESID 100 (A): C 179.000 179.000 179.410 -0.410 RESID 100 (A): CA 56.300 56.300 55.066 1.234 RESID 100 (A): CB 16.800 16.800 18.293 -1.493 RESID 100 (A): H 9.400 9.400 7.971 1.429 RESID 101 (T): N 111.820 111.820 113.723 -1.903 RESID 101 (T): HA 3.750 3.750 3.976 -0.226 RESID 101 (T): CA 67.500 67.500 66.962 0.538 RESID 101 (T): CB 68.600 68.600 68.602 -0.002 RESID 101 (T): H 7.770 7.770 7.689 0.081 RESID 102 (K): N 122.940 122.940 117.026 5.914 RESID 102 (K): HA 4.090 4.090 4.181 -0.091 RESID 102 (K): CA 59.200 59.200 57.913 1.288 RESID 102 (K): CB 32.500 32.500 32.015 0.485 RESID 102 (K): H 7.870 7.870 7.869 0.001 RESID 103 (L): N 117.690 117.690 116.157 1.533 RESID 103 (L): HA 4.490 4.490 4.558 -0.068 RESID 103 (L): C 178.140 178.140 177.426 0.714 RESID 103 (L): CA 54.000 54.000 54.509 -0.509 RESID 103 (L): CB 43.100 43.100 42.889 0.211 RESID 103 (L): H 7.550 7.550 7.538 0.012 RESID 104 (K): N 122.210 122.210 120.548 1.662 RESID 104 (K): HA 3.930 3.930 3.859 0.071 RESID 104 (K): C 178.000 178.000 177.513 0.487 RESID 104 (K): CA 61.300 61.300 59.255 2.045 RESID 104 (K): CB 32.800 32.800 32.462 0.337 RESID 104 (K): H 7.500 7.500 8.072 -0.572 RESID 105 (E): N 114.920 114.920 116.463 -1.543 RESID 105 (E): HA 4.560 4.560 4.199 0.361 RESID 105 (E): C 177.900 177.900 177.918 -0.018 RESID 105 (E): CA 57.660 57.660 57.487 0.173 RESID 105 (E): CB 30.400 30.400 29.843 0.557 RESID 105 (E): H 8.780 8.780 8.249 0.531 RESID 106 (T): N 107.260 107.260 114.516 -7.256 RESID 106 (T): HA 4.550 4.550 4.075 0.475 RESID 106 (T): C 176.300 176.300 175.003 1.297 RESID 106 (T): CA 61.900 61.900 64.829 -2.929 RESID 106 (T): CB 70.400 70.400 68.975 1.425 RESID 106 (T): H 7.570 7.570 8.240 -0.670 RESID 107 (G): N 112.110 112.110 106.815 5.295 RESID 107 (G): C 172.800 172.800 173.102 -0.302 RESID 107 (G): CA 45.400 45.400 44.709 0.691 RESID 107 (G): H 9.000 9.000 7.998 1.002 RESID 108 (S): N 119.030 119.030 116.270 2.760 RESID 108 (S): CA 56.300 56.300 56.414 -0.114 RESID 108 (S): CB 66.300 66.300 64.737 1.563 RESID 108 (S): H 8.950 8.950 8.244 0.706 RESID 109 (S): HA 4.480 4.480 4.512 -0.032 RESID 109 (S): C 177.000 177.000 176.606 0.394 RESID 109 (S): CA 61.600 61.600 60.970 0.630 RESID 109 (S): CB 62.900 62.900 62.604 0.296 RESID 110 (G): N 108.100 108.100 110.362 -2.262 RESID 110 (G): C 177.100 177.100 175.480 1.620 RESID 110 (G): CA 46.200 46.200 46.897 -0.697 RESID 110 (G): H 8.480 8.480 8.005 0.475 RESID 111 (E): N 123.040 123.040 123.012 0.028 RESID 111 (E): HA 3.690 3.690 4.014 -0.324 RESID 111 (E): C 177.700 177.700 178.659 -0.959 RESID 111 (E): CA 59.500 59.500 58.842 0.658 RESID 111 (E): CB 28.700 28.700 29.167 -0.467 RESID 111 (E): H 7.560 7.560 7.413 0.147 RESID 112 (F): N 118.270 118.270 118.223 0.047 RESID 112 (F): HA 4.420 4.420 4.339 0.081 RESID 112 (F): C 178.600 178.600 178.061 0.539 RESID 112 (F): CA 61.100 61.100 61.294 -0.194 RESID 112 (F): CB 37.900 37.900 38.472 -0.572 RESID 112 (F): H 7.200 7.200 7.516 -0.316 RESID 113 (S): N 115.980 115.980 116.204 -0.224 RESID 113 (S): HA 4.290 4.290 4.141 0.149 RESID 113 (S): C 178.600 178.600 176.301 2.299 RESID 113 (S): CA 62.700 62.700 62.667 0.033 RESID 113 (S): CB 62.800 62.800 62.796 0.004 RESID 113 (S): H 8.830 8.830 8.226 0.604 RESID 114 (A): N 123.130 123.130 122.530 0.600 RESID 114 (A): HA 4.380 4.380 4.183 0.197 RESID 114 (A): C 181.300 181.300 179.092 2.208 RESID 114 (A): CA 54.700 54.700 54.611 0.089 RESID 114 (A): CB 18.400 18.400 18.465 -0.065 RESID 114 (A): H 7.580 7.580 7.824 -0.244 RESID 115 (M): N 118.700 118.700 119.789 -1.089 RESID 115 (M): HA 3.980 3.980 4.288 -0.308 RESID 115 (M): C 178.000 178.000 177.819 0.181 RESID 115 (M): CA 61.000 61.000 57.943 3.057 RESID 115 (M): CB 31.400 31.400 32.509 -1.109 RESID 115 (M): H 7.880 7.880 7.678 0.202 RESID 116 (Y): N 119.200 119.200 120.766 -1.566 RESID 116 (Y): HA 4.280 4.280 4.091 0.189 RESID 116 (Y): C 176.300 176.300 177.281 -0.981 RESID 116 (Y): CA 62.100 62.100 62.077 0.023 RESID 116 (Y): CB 38.300 38.300 38.308 -0.008 RESID 116 (Y): H 7.870 7.870 8.659 -0.789 RESID 117 (D): N 120.210 120.210 119.591 0.619 RESID 117 (D): HA 4.190 4.190 4.461 -0.271 RESID 117 (D): C 179.000 179.000 178.707 0.293 RESID 117 (D): CA 57.700 57.700 57.680 0.020 RESID 117 (D): CB 40.000 40.000 40.233 -0.233 RESID 117 (D): H 8.720 8.720 8.075 0.645 RESID 118 (L): N 118.420 118.420 121.539 -3.119 RESID 118 (L): HA 4.210 4.210 4.261 -0.051 RESID 118 (L): C 178.600 178.600 178.752 -0.152 RESID 118 (L): CA 57.700 57.700 57.353 0.347 RESID 118 (L): CB 43.100 43.100 42.117 0.983 RESID 118 (L): H 7.510 7.510 7.718 -0.208 RESID 119 (M): N 118.470 118.470 119.457 -0.987 RESID 119 (M): HA 3.990 3.990 4.038 -0.048 RESID 119 (M): C 177.500 177.500 177.988 -0.488 RESID 119 (M): CA 60.500 60.500 57.778 2.722 RESID 119 (M): CB 33.900 33.900 31.975 1.925 RESID 119 (M): H 7.820 7.820 7.906 -0.086 RESID 120 (F): N 119.580 119.580 120.291 -0.711 RESID 120 (F): HA 3.810 3.810 3.976 -0.166 RESID 120 (F): C 178.800 178.800 177.215 1.585 RESID 120 (F): CA 61.800 61.800 61.858 -0.058 RESID 120 (F): CB 39.200 39.200 39.016 0.184 RESID 120 (F): H 8.940 8.940 7.887 1.053 RESID 121 (E): N 119.940 119.940 118.400 1.540 RESID 121 (E): HA 3.880 3.880 3.990 -0.110 RESID 121 (E): C 180.800 180.800 178.123 2.677 RESID 121 (E): CA 59.800 59.800 59.168 0.632 RESID 121 (E): CB 29.200 29.200 29.509 -0.309 RESID 121 (E): H 8.690 8.690 8.042 0.648 RESID 122 (V): N 115.350 115.350 116.430 -1.080 RESID 122 (V): HA 3.740 3.740 3.673 0.067 RESID 122 (V): C 176.500 176.500 176.999 -0.499 RESID 122 (V): CA 64.500 64.500 64.630 -0.130 RESID 122 (V): CB 31.300 31.300 31.973 -0.673 RESID 122 (V): H 8.210 8.210 7.583 0.627 RESID 123 (S): N 115.450 115.450 115.976 -0.526 RESID 123 (S): HA 4.270 4.270 4.024 0.246 RESID 123 (S): C 174.700 174.700 175.738 -1.038 RESID 123 (S): CA 62.000 62.000 61.550 0.450 RESID 123 (S): H 7.520 7.520 7.971 -0.451 RESID 124 (K): N 120.310 120.310 121.307 -0.997 RESID 124 (K): HA 3.970 3.970 4.060 -0.090 RESID 124 (K): C 176.600 176.600 176.586 0.014 RESID 124 (K): CA 61.100 61.100 59.874 1.226 RESID 124 (K): CB 28.500 28.500 30.238 -1.738 RESID 124 (K): H 6.930 6.930 7.483 -0.553 RESID 125 (P): HA 4.260 4.260 4.206 0.054 RESID 125 (P): CA 65.200 65.200 65.189 0.011 RESID 125 (P): CB 30.600 30.600 31.201 -0.601 RESID 126 (L): N 116.020 116.020 118.603 -2.583 RESID 126 (L): HA 3.880 3.880 4.068 -0.188 RESID 126 (L): C 177.900 177.900 179.083 -1.183 RESID 126 (L): CA 57.700 57.700 57.615 0.084 RESID 126 (L): CB 41.800 41.800 40.931 0.869 RESID 126 (L): H 6.520 6.520 7.530 -1.010 RESID 127 (Q): N 120.500 120.500 118.896 1.604 RESID 127 (Q): C 180.600 180.600 178.307 2.293 RESID 127 (Q): CA 58.300 58.300 58.676 -0.376 RESID 127 (Q): CB 29.000 29.000 27.718 1.282 RESID 127 (Q): H 8.160 8.160 7.893 0.267 RESID 128 (K): N 120.000 120.000 119.878 0.122 RESID 128 (K): HA 4.050 4.050 4.069 -0.019 RESID 128 (K): C 177.100 177.100 177.342 -0.242 RESID 128 (K): CA 58.500 58.500 58.278 0.222 RESID 128 (K): CB 31.400 31.400 32.240 -0.840 RESID 128 (K): H 7.810 7.810 7.494 0.316 RESID 129 (L): N 118.530 118.530 117.817 0.713 RESID 129 (L): HA 3.970 3.970 4.725 -0.755 RESID 129 (L): C 175.200 175.200 176.355 -1.155 RESID 129 (L): CA 54.500 54.500 54.092 0.408 RESID 129 (L): CB 42.400 42.400 42.045 0.355 RESID 129 (L): H 7.220 7.220 7.791 -0.571 RESID 130 (G): N 101.490 101.490 108.057 -6.567 RESID 130 (G): C 174.800 174.800 173.792 1.008 RESID 130 (G): CA 45.100 45.100 44.878 0.222 RESID 130 (G): H 7.560 7.560 8.056 -0.496 RESID 131 (I): N 121.340 121.340 119.947 1.393 RESID 131 (I): HA 4.150 4.150 3.696 0.454 RESID 131 (I): C 174.300 174.300 175.274 -0.974 RESID 131 (I): CA 60.400 60.400 61.536 -1.136 RESID 131 (I): CB 35.200 35.200 37.056 -1.856 RESID 131 (I): H 7.290 7.290 8.425 -1.135 RESID 132 (Q): N 125.650 125.650 127.288 -1.638 RESID 132 (Q): HA 4.010 4.010 4.397 -0.387 RESID 132 (Q): C 176.800 176.800 175.334 1.466 RESID 132 (Q): CA 57.600 57.600 55.721 1.879 RESID 132 (Q): CB 29.000 29.000 28.346 0.654 RESID 132 (Q): H 8.080 8.080 8.598 -0.518 RESID 133 (E): N 114.890 114.890 119.809 -4.919 RESID 133 (E): HA 4.150 4.150 4.285 -0.135 RESID 133 (E): C 177.100 177.100 176.803 0.297 RESID 133 (E): CA 57.100 57.100 56.711 0.389 RESID 133 (E): CB 27.300 27.300 29.006 -1.706 RESID 133 (E): H 9.270 9.270 8.340 0.930 RESID 134 (M): N 121.210 121.210 121.327 -0.117 RESID 134 (M): HA 4.350 4.350 4.093 0.257 RESID 134 (M): C 177.500 177.500 177.431 0.069 RESID 134 (M): CA 57.900 57.900 59.611 -1.711 RESID 134 (M): CB 33.300 33.300 32.418 0.882 RESID 134 (M): H 7.620 7.620 8.366 -0.746 RESID 135 (T): N 113.170 113.170 114.693 -1.523 RESID 135 (T): HA 3.920 3.920 4.108 -0.188 RESID 135 (T): C 176.400 176.400 176.340 0.060 RESID 135 (T): CA 65.900 65.900 67.323 -1.423 RESID 135 (T): CB 68.200 68.200 68.080 0.120 RESID 135 (T): H 8.320 8.320 8.314 0.006 RESID 136 (K): N 123.440 123.440 121.862 1.578 RESID 136 (K): HA 3.930 3.930 4.110 -0.180 RESID 136 (K): C 177.600 177.600 179.629 -2.029 RESID 136 (K): CA 58.300 58.300 59.828 -1.528 RESID 136 (K): CB 32.000 32.000 31.560 0.440 RESID 136 (K): H 8.060 8.060 8.371 -0.311 RESID 137 (T): N 114.590 114.590 116.037 -1.447 RESID 137 (T): HA 4.000 4.000 4.090 -0.090 RESID 137 (T): C 176.800 176.800 176.751 0.049 RESID 137 (T): CA 67.600 67.600 67.033 0.567 RESID 137 (T): CB 69.200 69.200 68.523 0.677 RESID 137 (T): H 7.950 7.950 8.518 -0.568 RESID 138 (V): N 119.080 119.080 121.085 -2.005 RESID 138 (V): HA 3.820 3.820 3.727 0.093 RESID 138 (V): C 176.900 176.900 178.280 -1.380 RESID 138 (V): CA 66.800 66.800 66.555 0.245 RESID 138 (V): CB 32.500 32.500 31.285 1.215 RESID 138 (V): H 7.320 7.320 7.692 -0.372 RESID 139 (S): N 116.630 116.630 116.722 -0.092 RESID 139 (S): HA 4.680 4.680 4.489 0.191 RESID 139 (S): C 179.000 179.000 176.939 2.061 RESID 139 (S): CA 61.400 61.400 61.895 -0.495 RESID 139 (S): CB 62.800 62.800 63.026 -0.226 RESID 139 (S): H 8.990 8.990 9.044 -0.054 RESID 140 (D): N 124.220 124.220 121.625 2.595 RESID 140 (D): HA 4.360 4.360 4.464 -0.104 RESID 140 (D): C 179.900 179.900 177.184 2.716 RESID 140 (D): CA 57.300 57.300 56.706 0.594 RESID 140 (D): CB 39.500 39.500 40.446 -0.946 RESID 140 (D): H 9.480 9.480 8.599 0.881 RESID 141 (A): N 121.420 121.420 120.315 1.105 RESID 141 (A): HA 4.280 4.280 4.107 0.173 RESID 141 (A): C 179.800 179.800 178.739 1.061 RESID 141 (A): CA 54.400 54.400 54.323 0.077 RESID 141 (A): CB 19.000 19.000 18.925 0.075 RESID 141 (A): H 7.340 7.340 7.695 -0.355 RESID 142 (A): N 121.680 121.680 119.858 1.822 RESID 142 (A): HA 4.130 4.130 4.080 0.050 RESID 142 (A): C 178.800 178.800 178.468 0.332 RESID 142 (A): CA 53.200 53.200 53.835 -0.635 RESID 142 (A): CB 18.300 18.300 18.731 -0.431 RESID 142 (A): H 7.890 7.890 7.511 0.379 RESID 143 (E): N 117.690 117.690 118.996 -1.306 RESID 143 (E): HA 3.940 3.940 3.984 -0.044 RESID 143 (E): C 178.100 178.100 176.896 1.204 RESID 143 (E): CA 58.700 58.700 57.873 0.827 RESID 143 (E): CB 29.500 29.500 29.491 0.009 RESID 143 (E): H 7.500 7.500 7.440 0.060 RESID 144 (E): N 115.680 115.680 118.644 -2.964 RESID 144 (E): HA 4.160 4.160 3.968 0.192 RESID 144 (E): C 176.100 176.100 176.177 -0.077 RESID 144 (E): CA 56.900 56.900 58.836 -1.936 RESID 144 (E): CB 31.100 31.100 29.594 1.506 RESID 144 (E): H 6.970 6.970 8.585 -1.615 RESID 145 (N): N 117.750 117.750 118.207 -0.457 RESID 145 (N): HA 4.990 4.990 5.026 -0.036 RESID 145 (N): C 185.300 185.300 172.762 12.538 RESID 145 (N): CA 50.200 50.200 50.441 -0.241 RESID 145 (N): CB 41.100 41.100 38.970 2.130 RESID 145 (N): H 7.670 7.670 8.529 -0.859 RESID 146 (P): HA 4.630 4.630 4.665 -0.035 RESID 146 (P): CA 61.000 61.000 62.084 -1.084 RESID 146 (P): CB 31.300 31.300 31.654 -0.354 RESID 147 (P): HA 4.440 4.440 4.440 -0.000 RESID 147 (P): CA 62.900 62.900 62.525 0.375 RESID 147 (P): CB 28.400 28.400 30.287 -1.887 RESID 148 (T): N 106.090 106.090 112.404 -6.314 RESID 148 (T): HA 4.530 4.530 4.250 0.280 RESID 148 (T): C 174.300 174.300 174.005 0.295 RESID 148 (T): CA 61.200 61.200 62.108 -0.908 RESID 148 (T): CB 68.600 68.600 68.602 -0.002 RESID 148 (T): H 7.800 7.800 8.143 -0.343 RESID 149 (T): N 108.650 108.650 114.850 -6.200 RESID 149 (T): HA 4.170 4.170 4.529 -0.359 RESID 149 (T): C 173.100 173.100 174.042 -0.942 RESID 149 (T): CA 58.800 58.800 60.696 -1.896 RESID 149 (T): CB 73.100 73.100 71.958 1.142 RESID 149 (T): H 7.350 7.350 7.095 0.255 RESID 150 (A): N 123.270 123.270 124.485 -1.215 RESID 150 (A): HA 3.020 3.020 3.513 -0.493 RESID 150 (A): CA 55.000 55.000 55.459 -0.459 RESID 150 (A): CB 18.700 18.700 18.789 -0.089 RESID 150 (A): H 7.750 7.750 8.934 -1.184 RESID 151 (Q): N 114.920 114.920 118.132 -3.212 RESID 151 (Q): HA 3.750 3.750 4.043 -0.293 RESID 151 (Q): C 178.400 178.400 178.197 0.203 RESID 151 (Q): CA 58.800 58.800 58.165 0.635 RESID 151 (Q): CB 27.200 27.200 28.357 -1.157 RESID 151 (Q): H 8.300 8.300 8.589 -0.289 RESID 152 (G): N 107.280 107.280 107.989 -0.709 RESID 152 (G): C 174.900 174.900 176.433 -1.533 RESID 152 (G): CA 47.200 47.200 46.868 0.332 RESID 152 (G): H 7.920 7.920 7.963 -0.043 RESID 153 (V): N 119.440 119.440 122.590 -3.150 RESID 153 (V): HA 3.470 3.470 3.692 -0.222 RESID 153 (V): C 177.700 177.700 177.252 0.448 RESID 153 (V): CA 67.800 67.800 65.441 2.359 RESID 153 (V): CB 31.700 31.700 31.111 0.589 RESID 153 (V): H 7.390 7.390 7.706 -0.316 RESID 154 (L): N 118.990 118.990 120.590 -1.600 RESID 154 (L): HA 3.910 3.910 3.847 0.063 RESID 154 (L): C 180.400 180.400 178.237 2.163 RESID 154 (L): CA 58.300 58.300 58.308 -0.008 RESID 154 (L): CB 41.000 41.000 41.548 -0.548 RESID 154 (L): H 8.640 8.640 7.487 1.153 RESID 155 (E): N 120.980 120.980 119.450 1.530 RESID 155 (E): HA 4.120 4.120 3.939 0.181 RESID 155 (E): C 179.400 179.400 179.150 0.250 RESID 155 (E): CA 58.900 58.900 59.532 -0.632 RESID 155 (E): CB 29.200 29.200 29.394 -0.194 RESID 155 (E): H 8.000 8.000 7.641 0.359 RESID 156 (I): N 121.830 121.830 119.768 2.062 RESID 156 (I): HA 3.580 3.580 3.712 -0.132 RESID 156 (I): C 178.000 178.000 178.270 -0.270 RESID 156 (I): CA 65.500 65.500 63.631 1.869 RESID 156 (I): CB 39.600 39.600 36.244 3.356 RESID 156 (I): H 8.040 8.040 7.340 0.700 RESID 157 (A): N 121.470 121.470 121.955 -0.485 RESID 157 (A): HA 3.900 3.900 3.883 0.017 RESID 157 (A): C 178.800 178.800 179.639 -0.839 RESID 157 (A): CA 55.300 55.300 55.545 -0.245 RESID 157 (A): CB 18.100 18.100 17.951 0.149 RESID 157 (A): H 8.950 8.950 8.150 0.800 RESID 158 (K): N 118.470 118.470 118.225 0.245 RESID 158 (K): HA 3.910 3.910 3.971 -0.061 RESID 158 (K): C 179.300 179.300 178.684 0.616 RESID 158 (K): CA 59.500 59.500 59.296 0.204 RESID 158 (K): CB 31.400 31.400 32.375 -0.975 RESID 158 (K): H 8.000 8.000 8.122 -0.122 RESID 159 (K): N 118.000 118.000 120.094 -2.094 RESID 159 (K): HA 4.050 4.050 4.256 -0.206 RESID 159 (K): C 180.200 180.200 179.284 0.916 RESID 159 (K): CA 59.500 59.500 59.121 0.379 RESID 159 (K): CB 30.900 30.900 32.311 -1.411 RESID 159 (K): H 7.530 7.530 8.265 -0.735 RESID 160 (M): N 120.990 120.990 118.397 2.593 RESID 160 (M): HA 3.800 3.800 4.162 -0.362 RESID 160 (M): C 177.400 177.400 178.095 -0.695 RESID 160 (M): CA 60.600 60.600 59.799 0.801 RESID 160 (M): CB 31.800 31.800 32.500 -0.700 RESID 160 (M): H 8.660 8.660 8.420 0.240 RESID 161 (R): N 119.480 119.480 119.638 -0.158 RESID 161 (R): HA 3.800 3.800 3.944 -0.144 RESID 161 (R): C 177.900 177.900 178.607 -0.707 RESID 161 (R): CA 60.600 60.600 59.960 0.640 RESID 161 (R): CB 29.800 29.800 30.239 -0.439 RESID 161 (R): H 9.280 9.280 7.939 1.341 RESID 162 (E): N 118.700 118.700 118.483 0.217 RESID 162 (E): HA 4.000 4.000 4.091 -0.091 RESID 162 (E): C 179.100 179.100 178.798 0.302 RESID 162 (E): CA 59.800 59.800 59.095 0.705 RESID 162 (E): CB 29.500 29.500 29.426 0.074 RESID 162 (E): H 8.430 8.430 7.800 0.630 RESID 163 (K): N 119.310 119.310 119.734 -0.424 RESID 163 (K): HA 4.210 4.210 4.240 -0.030 RESID 163 (K): C 177.900 177.900 179.070 -1.170 RESID 163 (K): CA 58.900 58.900 57.632 1.268 RESID 163 (K): CB 31.100 31.100 32.628 -1.528 RESID 163 (K): H 7.440 7.440 7.515 -0.075 RESID 164 (L): N 117.630 117.630 119.023 -1.393 RESID 164 (L): HA 3.890 3.890 4.060 -0.170 RESID 164 (L): C 178.700 178.700 178.652 0.048 RESID 164 (L): CA 58.000 58.000 57.911 0.089 RESID 164 (L): CB 41.500 41.500 42.046 -0.546 RESID 164 (L): H 8.180 8.180 8.445 -0.265 RESID 165 (Q): N 117.710 117.710 118.061 -0.351 RESID 165 (Q): HA 4.310 4.310 3.998 0.312 RESID 165 (Q): C 179.200 179.200 177.709 1.491 RESID 165 (Q): CA 58.500 58.500 58.598 -0.098 RESID 165 (Q): CB 27.500 27.500 27.642 -0.142 RESID 165 (Q): H 8.730 8.730 8.132 0.598 RESID 166 (R): N 121.410 121.410 119.344 2.066 RESID 166 (R): HA 4.190 4.190 4.067 0.123 RESID 166 (R): C 179.700 179.700 177.979 1.721 RESID 166 (R): CA 59.800 59.800 59.584 0.216 RESID 166 (R): CB 30.200 30.200 30.061 0.139 RESID 166 (R): H 8.050 8.050 7.478 0.572 RESID 167 (V): N 120.950 120.950 118.413 2.537 RESID 167 (V): HA 3.760 3.760 3.761 -0.001 RESID 167 (V): C 179.200 179.200 177.957 1.243 RESID 167 (V): CA 66.400 66.400 66.150 0.250 RESID 167 (V): CB 32.100 32.100 31.248 0.851 RESID 167 (V): H 8.190 8.190 7.374 0.816 RESID 168 (H): N 123.520 123.520 118.701 4.819 RESID 168 (H): HA 3.900 3.900 4.493 -0.593 RESID 168 (H): C 177.100 177.100 177.779 -0.679 RESID 168 (H): CA 61.300 61.300 59.000 2.300 RESID 168 (H): CB 29.900 29.900 30.267 -0.367 RESID 168 (H): H 9.240 9.240 7.797 1.443 RESID 169 (T): N 115.020 115.020 117.495 -2.475 RESID 169 (T): HA 3.860 3.860 4.089 -0.229 RESID 169 (T): C 175.700 175.700 175.861 -0.161 RESID 169 (T): CA 67.200 67.200 67.167 0.033 RESID 169 (T): CB 69.300 69.300 69.057 0.243 RESID 169 (T): H 8.750 8.750 8.587 0.163 RESID 170 (K): N 120.300 120.300 121.442 -1.142 RESID 170 (K): HA 4.000 4.000 3.943 0.057 RESID 170 (K): C 179.300 179.300 178.633 0.667 RESID 170 (K): CA 59.100 59.100 59.786 -0.686 RESID 170 (K): CB 31.800 31.800 32.445 -0.645 RESID 170 (K): H 8.020 8.020 8.037 -0.017 RESID 171 (N): N 117.600 117.600 117.205 0.395 RESID 171 (N): HA 4.320 4.320 4.400 -0.080 RESID 171 (N): C 175.400 175.400 177.658 -2.258 RESID 171 (N): CA 57.700 57.700 55.891 1.809 RESID 171 (N): CB 39.700 39.700 38.555 1.145 RESID 171 (N): H 7.810 7.810 7.713 0.097 RESID 172 (Y): N 121.560 121.560 121.035 0.525 RESID 172 (Y): HA 3.890 3.890 4.203 -0.313 RESID 172 (Y): C 176.900 176.900 177.326 -0.426 RESID 172 (Y): CA 61.500 61.500 61.834 -0.334 RESID 172 (Y): CB 38.920 38.920 38.840 0.080 RESID 172 (Y): H 9.020 9.020 7.547 1.473 RESID 173 (C): N 116.050 116.050 118.585 -2.535 RESID 173 (C): C 177.100 177.100 176.620 0.480 RESID 173 (C): CA 58.400 58.400 61.284 -2.884 RESID 173 (C): CB 38.600 38.600 26.100 12.500 RESID 173 (C): H 8.810 8.810 8.109 0.701 RESID 174 (T): N 117.190 117.190 116.213 0.977 RESID 174 (T): HA 3.880 3.880 3.978 -0.098 RESID 174 (T): C 176.000 176.000 176.737 -0.737 RESID 174 (T): CA 66.900 66.900 65.883 1.017 RESID 174 (T): CB 68.500 68.500 68.528 -0.029 RESID 174 (T): H 7.720 7.720 8.206 -0.486 RESID 175 (L): N 123.110 123.110 122.022 1.088 RESID 175 (L): HA 3.810 3.810 4.124 -0.314 RESID 175 (L): CA 58.000 58.000 57.493 0.507 RESID 175 (L): CB 41.500 41.500 41.264 0.236 RESID 175 (L): H 7.870 7.870 7.591 0.279 RESID 176 (K): N 117.270 117.270 119.213 -1.943 RESID 176 (K): HA 3.700 3.700 3.798 -0.098 RESID 176 (K): C 179.100 179.100 177.960 1.140 RESID 176 (K): CA 56.700 56.700 59.291 -2.591 RESID 176 (K): CB 29.900 29.900 31.998 -2.098 RESID 176 (K): H 7.900 7.900 7.559 0.341 RESID 177 (K): N 119.290 119.290 118.988 0.302 RESID 177 (K): HA 4.260 4.260 4.100 0.160 RESID 177 (K): C 178.100 178.100 178.388 -0.288 RESID 177 (K): CA 57.800 57.800 59.124 -1.324 RESID 177 (K): CB 31.800 31.800 32.052 -0.252 RESID 177 (K): H 7.540 7.540 7.412 0.128 RESID 178 (K): N 118.910 118.910 117.249 1.661 RESID 178 (K): HA 4.050 4.050 4.027 0.023 RESID 178 (K): C 178.100 178.100 179.217 -1.117 RESID 178 (K): CA 58.000 58.000 58.872 -0.872 RESID 178 (K): CB 32.200 32.200 32.081 0.119 RESID 178 (K): H 7.630 7.630 7.783 -0.153 RESID 179 (E): N 117.950 117.950 116.965 0.985 RESID 179 (E): HA 4.110 4.110 4.106 0.004 RESID 179 (E): C 176.700 176.700 177.010 -0.310 RESID 179 (E): CA 57.500 57.500 58.156 -0.656 RESID 179 (E): CB 29.600 29.600 30.176 -0.576 RESID 179 (E): H 7.560 7.560 7.841 -0.281 RESID 180 (N): N 116.590 116.590 115.917 0.673 RESID 180 (N): HA 4.720 4.720 4.894 -0.174 RESID 180 (N): C 175.000 175.000 174.944 0.056 RESID 180 (N): CA 52.700 52.700 52.081 0.619 RESID 180 (N): CB 38.800 38.800 39.218 -0.418 RESID 180 (N): H 7.820 7.820 7.609 0.211 RESID 181 (S): HA 4.450 4.450 4.230 0.220 RESID 181 (S): CA 60.400 60.400 60.649 -0.249 RESID 181 (S): CB 63.500 63.500 63.072 0.428 RESID 181 (S): H 8.030 8.030 8.745 -0.715 RESID 182 (T): N 112.800 112.800 115.149 -2.349 RESID 182 (T): HA 4.380 4.380 4.115 0.265 RESID 182 (T): C 174.300 174.300 174.763 -0.463 RESID 182 (T): CA 61.800 61.800 62.436 -0.636 RESID 182 (T): CB 69.100 69.100 67.938 1.162 RESID 182 (T): H 8.070 8.070 7.761 0.309 RESID 183 (F): N 123.120 123.120 124.809 -1.689 RESID 183 (F): HA 4.440 4.440 4.367 0.073 RESID 183 (F): C 175.100 175.100 175.381 -0.281 RESID 183 (F): CA 58.900 58.900 59.050 -0.150 RESID 183 (F): CB 40.000 40.000 38.351 1.649 RESID 183 (F): H 7.900 7.900 7.647 0.253 RESID 184 (T): N 119.330 119.330 113.806 5.524 RESID 184 (T): HA 4.190 4.190 3.751 0.439 RESID 184 (T): CA 60.700 60.700 63.209 -2.509 RESID 184 (T): CB 70.700 70.700 68.642 2.058 RESID 184 (T): H 7.810 7.810 5.774 2.036 RESID 185 (D): N 123.190 123.190 122.028 1.162 RESID 185 (D): HA 4.410 4.410 4.356 0.054 RESID 185 (D): C 176.900 176.900 175.078 1.822 RESID 185 (D): CA 53.900 53.900 55.383 -1.483 RESID 185 (D): CB 44.000 44.000 40.418 3.582 RESID 185 (D): H 8.000 8.000 8.570 -0.570 RESID 186 (E): HA 4.480 4.480 4.341 0.139 RESID 186 (E): CA 58.800 58.800 56.596 2.204 RESID 186 (E): CB 28.100 28.100 30.347 -2.247 RESID 189 (K): N 118.150 118.150 119.321 -1.171 RESID 189 (K): HA 4.220 4.220 3.911 0.309 RESID 189 (K): C 177.500 177.500 176.198 1.302 RESID 189 (K): CA 58.000 58.000 58.803 -0.803 RESID 189 (K): CB 32.600 32.600 31.804 0.796 RESID 189 (K): H 8.890 8.890 8.429 0.461 RESID 190 (N): N 116.210 116.210 116.707 -0.497 RESID 190 (N): HA 4.960 4.960 4.755 0.205 RESID 190 (N): C 174.900 174.900 174.148 0.752 RESID 190 (N): CA 52.900 52.900 53.708 -0.807 RESID 190 (N): CB 38.400 38.400 39.643 -1.243 RESID 190 (N): H 8.030 8.030 8.593 -0.563 N HA C CA CB H RESID 26 (G): 0.953 ----- ----- -1.168 ----- -0.024 RESID 27 (L): -3.640 -0.146 -0.631 1.075 1.517 0.154 RESID 28 (T): 1.848 0.659 -0.489 -4.435 3.400 1.730 RESID 29 (G): 0.502 ----- 0.649 1.022 ----- 0.712 RESID 30 (A): ----- 0.129 ----- -0.858 -0.037 ----- RESID 31 (T): 2.040 -0.135 -1.451 0.557 0.288 -0.041 RESID 32 (K): -1.941 -0.481 -2.028 1.046 0.788 -0.491 RESID 33 (I): -4.385 -0.026 0.652 -1.592 0.137 -1.365 RESID 34 (R): -2.025 0.040 1.193 -0.525 0.138 -0.305 RESID 35 (L): -2.200 0.140 0.096 0.027 -1.013 0.241 RESID 36 (E): -2.115 0.108 1.493 0.294 -1.371 0.324 RESID 37 (R): 1.200 0.177 -0.646 -1.011 -0.149 -0.458 RESID 38 (S): 0.488 -0.072 1.347 1.378 -0.250 -0.079 RESID 39 (A): 0.097 -0.594 0.139 0.067 -0.528 0.179 RESID 40 (K): 2.223 0.081 0.152 -0.948 -0.467 -0.381 RESID 41 (D): -0.340 -0.119 1.162 0.852 -0.729 0.652 RESID 42 (I): -1.923 -0.053 -0.434 -0.199 0.032 -0.402 RESID 43 (T): 1.575 -0.253 1.558 1.008 -1.183 0.060 RESID 44 (D): 1.676 0.008 1.167 0.028 -1.124 1.197 RESID 45 (E): 4.820 0.242 -0.871 -0.742 -0.538 -0.072 RESID 46 (I): 4.829 -0.171 0.059 1.424 -0.454 1.062 RESID 47 (D): -0.910 0.017 0.622 0.094 -0.225 0.233 RESID 48 (A): 2.714 0.068 1.106 0.596 -0.614 0.363 RESID 49 (I): 4.235 -0.154 0.277 1.223 -0.247 1.227 RESID 50 (K): -0.209 -0.272 0.681 0.628 -0.206 0.643 RESID 51 (K): 3.138 0.031 0.148 -0.021 -0.936 0.488 RESID 52 (D): 2.106 -0.023 -0.086 0.143 0.686 0.484 RESID 53 (A): 0.372 -0.756 0.103 0.438 -0.331 0.883 RESID 54 (A): -1.918 0.047 3.085 0.362 -0.530 0.163 RESID 55 (L): 3.125 0.083 2.070 0.362 0.327 0.061 RESID 56 (K): -0.141 -0.288 -0.195 1.038 -1.313 0.020 RESID 57 (G): -2.963 ----- 0.562 0.984 ----- -0.971 RESID 58 (V): 0.581 -0.341 -0.743 0.656 -0.969 0.252 RESID 59 (N): -0.719 -0.159 0.138 -0.985 0.146 0.122 RESID 60 (F): 4.152 -0.191 1.678 0.779 0.757 0.227 RESID 61 (D): 2.452 0.383 1.698 -1.328 0.213 0.081 RESID 62 (A): 0.656 0.455 1.053 0.756 0.779 -0.442 RESID 63 (F): -3.188 0.176 -0.189 -0.609 -0.485 0.051 RESID 64 (K): -1.985 -0.225 0.154 0.096 -0.379 -0.865 RESID 65 (D): 2.765 -0.040 -0.467 -0.668 0.152 -0.320 RESID 66 (K): 1.218 0.140 -0.029 -0.639 0.223 -0.189 RESID 67 (K): 2.702 0.177 -0.240 -0.348 -0.285 0.646 RESID 68 (T): -5.055 -0.130 -0.249 -0.177 -0.039 -0.192 RESID 69 (G): 2.127 ----- ----- 0.560 ----- -0.002 RESID 70 (S): ----- ----- ----- -0.011 0.132 ----- RESID 71 (G): -1.075 ----- ----- -1.201 ----- -0.018 RESID 72 (V): 0.037 0.082 -0.406 -0.441 -0.267 0.363 RESID 73 (S): 1.873 ----- 2.803 -0.267 1.943 -0.129 RESID 74 (E): -0.143 -0.221 ----- -0.528 -2.270 0.406 RESID 75 (N): 3.290 -0.236 0.266 -0.295 0.364 -0.067 RESID 76 (P): ----- -0.331 ----- 1.337 -0.000 ----- RESID 77 (F): -3.077 0.071 0.571 -0.357 0.111 0.490 RESID 78 (I): 0.993 -0.199 0.379 0.072 -0.803 -0.428 RESID 79 (L): -1.845 0.096 0.041 -0.536 -0.725 -0.320 RESID 80 (E): -0.868 -0.210 -0.182 0.180 0.346 0.027 RESID 81 (A): -0.261 -0.174 0.978 0.503 0.773 0.771 RESID 82 (K): -2.092 -0.246 1.873 2.213 -0.203 0.491 RESID 83 (V): 3.634 -0.373 0.000 1.949 -0.480 0.466 RESID 84 (R): 2.463 ----- 1.072 0.448 1.623 1.066 RESID 85 (A): -2.126 -0.222 0.485 -0.272 0.548 1.105 RESID 86 (T): -4.457 -0.022 0.594 -0.236 -0.504 0.357 RESID 87 (T): 0.463 0.050 0.530 0.639 -0.313 0.182 RESID 88 (V): -1.690 0.231 0.929 -0.348 0.445 -0.108 RESID 89 (A): 2.802 0.285 0.445 -0.392 1.409 0.437 RESID 90 (E): 1.868 -0.268 -1.120 -0.015 -1.100 0.368 RESID 91 (K): -1.354 -0.033 0.363 0.644 0.009 -0.493 RESID 92 (F): 1.797 0.300 -1.619 -1.351 0.234 -0.362 RESID 93 (V): 0.927 -0.459 -0.209 0.219 0.011 0.385 RESID 94 (I): 0.942 0.255 -0.200 -0.373 -0.025 0.761 RESID 95 (A): 0.699 0.046 0.209 0.748 -0.796 -0.203 RESID 96 (I): 1.344 -0.223 -0.447 -0.341 -2.003 0.289 RESID 97 (E): -2.893 -0.158 1.624 -0.161 0.340 0.619 RESID 98 (E): 2.050 -0.103 1.271 0.529 0.985 1.056 RESID 99 (E): 0.355 0.058 -0.020 -0.114 -0.029 1.108 RESID 100 (A): 0.202 -0.215 -0.410 1.234 -1.493 1.429 RESID 101 (T): -1.903 -0.226 ----- 0.538 -0.002 0.081 RESID 102 (K): 5.914 -0.091 ----- 1.288 0.485 0.001 RESID 103 (L): 1.533 -0.068 0.714 -0.509 0.211 0.012 RESID 104 (K): 1.662 0.071 0.487 2.045 0.337 -0.572 RESID 105 (E): -1.543 0.361 -0.018 0.173 0.557 0.531 RESID 106 (T): -7.256 0.475 1.297 -2.929 1.425 -0.670 RESID 107 (G): 5.295 ----- -0.302 0.691 ----- 1.002 RESID 108 (S): 2.760 ----- ----- -0.114 1.563 0.706 RESID 109 (S): ----- -0.032 0.394 0.630 0.296 ----- RESID 110 (G): -2.262 ----- 1.620 -0.697 ----- 0.475 RESID 111 (E): 0.028 -0.324 -0.959 0.658 -0.467 0.147 RESID 112 (F): 0.047 0.081 0.539 -0.194 -0.572 -0.316 RESID 113 (S): -0.224 0.149 2.299 0.033 0.004 0.604 RESID 114 (A): 0.600 0.197 2.208 0.089 -0.065 -0.244 RESID 115 (M): -1.089 -0.308 0.181 3.057 -1.109 0.202 RESID 116 (Y): -1.566 0.189 -0.981 0.023 -0.008 -0.789 RESID 117 (D): 0.619 -0.271 0.293 0.020 -0.233 0.645 RESID 118 (L): -3.119 -0.051 -0.152 0.347 0.983 -0.208 RESID 119 (M): -0.987 -0.048 -0.488 2.722 1.925 -0.086 RESID 120 (F): -0.711 -0.166 1.585 -0.058 0.184 1.053 RESID 121 (E): 1.540 -0.110 2.677 0.632 -0.309 0.648 RESID 122 (V): -1.080 0.067 -0.499 -0.130 -0.673 0.627 RESID 123 (S): -0.526 0.246 -1.038 0.450 ----- -0.451 RESID 124 (K): -0.997 -0.090 0.014 1.226 -1.738 -0.553 RESID 125 (P): ----- 0.054 ----- 0.011 -0.601 ----- RESID 126 (L): -2.583 -0.188 -1.183 0.084 0.869 -1.010 RESID 127 (Q): 1.604 ----- 2.293 -0.376 1.282 0.267 RESID 128 (K): 0.122 -0.019 -0.242 0.222 -0.840 0.316 RESID 129 (L): 0.713 -0.755 -1.155 0.408 0.355 -0.571 RESID 130 (G): -6.567 ----- 1.008 0.222 ----- -0.496 RESID 131 (I): 1.393 0.454 -0.974 -1.136 -1.856 -1.135 RESID 132 (Q): -1.638 -0.387 1.466 1.879 0.654 -0.518 RESID 133 (E): -4.919 -0.135 0.297 0.389 -1.706 0.930 RESID 134 (M): -0.117 0.257 0.069 -1.711 0.882 -0.746 RESID 135 (T): -1.523 -0.188 0.060 -1.423 0.120 0.006 RESID 136 (K): 1.578 -0.180 -2.029 -1.528 0.440 -0.311 RESID 137 (T): -1.447 -0.090 0.049 0.567 0.677 -0.568 RESID 138 (V): -2.005 0.093 -1.380 0.245 1.215 -0.372 RESID 139 (S): -0.092 0.191 2.061 -0.495 -0.226 -0.054 RESID 140 (D): 2.595 -0.104 2.716 0.594 -0.946 0.881 RESID 141 (A): 1.105 0.173 1.061 0.077 0.075 -0.355 RESID 142 (A): 1.822 0.050 0.332 -0.635 -0.431 0.379 RESID 143 (E): -1.306 -0.044 1.204 0.827 0.009 0.060 RESID 144 (E): -2.964 0.192 -0.077 -1.936 1.506 -1.615 RESID 145 (N): -0.457 -0.036 12.538 -0.241 2.130 -0.859 RESID 146 (P): ----- -0.035 ----- -1.084 -0.354 ----- RESID 147 (P): ----- -0.000 ----- 0.375 -1.887 ----- RESID 148 (T): -6.314 0.280 0.295 -0.908 -0.002 -0.343 RESID 149 (T): -6.200 -0.359 -0.942 -1.896 1.142 0.255 RESID 150 (A): -1.215 -0.493 ----- -0.459 -0.089 -1.184 RESID 151 (Q): -3.212 -0.293 0.203 0.635 -1.157 -0.289 RESID 152 (G): -0.709 ----- -1.533 0.332 ----- -0.043 RESID 153 (V): -3.150 -0.222 0.448 2.359 0.589 -0.316 RESID 154 (L): -1.600 0.063 2.163 -0.008 -0.548 1.153 RESID 155 (E): 1.530 0.181 0.250 -0.632 -0.194 0.359 RESID 156 (I): 2.062 -0.132 -0.270 1.869 3.356 0.700 RESID 157 (A): -0.485 0.017 -0.839 -0.245 0.149 0.800 RESID 158 (K): 0.245 -0.061 0.616 0.204 -0.975 -0.122 RESID 159 (K): -2.094 -0.206 0.916 0.379 -1.411 -0.735 RESID 160 (M): 2.593 -0.362 -0.695 0.801 -0.700 0.240 RESID 161 (R): -0.158 -0.144 -0.707 0.640 -0.439 1.341 RESID 162 (E): 0.217 -0.091 0.302 0.705 0.074 0.630 RESID 163 (K): -0.424 -0.030 -1.170 1.268 -1.528 -0.075 RESID 164 (L): -1.393 -0.170 0.048 0.089 -0.546 -0.265 RESID 165 (Q): -0.351 0.312 1.491 -0.098 -0.142 0.598 RESID 166 (R): 2.066 0.123 1.721 0.216 0.139 0.572 RESID 167 (V): 2.537 -0.001 1.243 0.250 0.851 0.816 RESID 168 (H): 4.819 -0.593 -0.679 2.300 -0.367 1.443 RESID 169 (T): -2.475 -0.229 -0.161 0.033 0.243 0.163 RESID 170 (K): -1.142 0.057 0.667 -0.686 -0.645 -0.017 RESID 171 (N): 0.395 -0.080 -2.258 1.809 1.145 0.097 RESID 172 (Y): 0.525 -0.313 -0.426 -0.334 0.080 1.473 RESID 173 (C): -2.535 ----- 0.480 -2.884 12.500 0.701 RESID 174 (T): 0.977 -0.098 -0.737 1.017 -0.029 -0.486 RESID 175 (L): 1.088 -0.314 ----- 0.507 0.236 0.279 RESID 176 (K): -1.943 -0.098 1.140 -2.591 -2.098 0.341 RESID 177 (K): 0.302 0.160 -0.288 -1.324 -0.252 0.128 RESID 178 (K): 1.661 0.023 -1.117 -0.872 0.119 -0.153 RESID 179 (E): 0.985 0.004 -0.310 -0.656 -0.576 -0.281 RESID 180 (N): 0.673 -0.174 0.056 0.619 -0.418 0.211 RESID 181 (S): ----- 0.220 ----- -0.249 0.428 -0.715 RESID 182 (T): -2.349 0.265 -0.463 -0.636 1.162 0.309 RESID 183 (F): -1.689 0.073 -0.281 -0.150 1.649 0.253 RESID 184 (T): 5.524 0.439 ----- -2.509 2.058 2.036 RESID 185 (D): 1.162 0.054 1.822 -1.483 3.582 -0.570 RESID 186 (E): ----- 0.139 ----- 2.204 -2.247 ----- RESID 189 (K): -1.171 0.309 1.302 -0.803 0.796 0.461 RESID 190 (N): -0.497 0.205 0.752 -0.807 -1.243 -0.563 DATA CS_STAT_INFO N RMS: 2.385 ppm Count: 155 Average Difference: 0.044 +/- 2.392 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 165 Average Difference: 0.039 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.492 ppm Count: 145 Average Difference: -0.380 +/- 1.447 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 164 Average Difference: -0.047 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.420 ppm Count: 154 Average Difference: -0.090 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 156 Average Difference: -0.144 +/- 0.619 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 25 (A): N 125.000 125.000 126.738 -1.738 RESID 25 (A): HA 4.370 4.370 4.664 -0.294 RESID 25 (A): CA 52.300 52.300 52.501 -0.201 RESID 25 (A): CB 19.700 19.700 20.036 -0.336 RESID 25 (A): H 8.690 8.690 8.322 0.368 RESID 26 (G): N 106.920 106.920 105.968 0.952 RESID 26 (G): CA 44.000 44.000 45.414 -1.414 RESID 26 (G): H 7.940 7.940 8.211 -0.271 RESID 27 (L): N 119.140 119.140 121.462 -2.322 RESID 27 (L): HA 4.410 4.410 4.119 0.291 RESID 27 (L): C 177.100 177.100 176.156 0.944 RESID 27 (L): CA 54.400 54.400 56.640 -2.240 RESID 27 (L): CB 42.100 42.100 42.145 -0.045 RESID 27 (L): H 8.210 8.210 7.987 0.223 RESID 28 (T): N 112.940 112.940 115.119 -2.179 RESID 28 (T): HA 4.650 4.650 4.421 0.229 RESID 28 (T): C 175.500 175.500 174.478 1.022 RESID 28 (T): CA 60.100 60.100 62.070 -1.970 RESID 28 (T): CB 72.600 72.600 69.146 3.454 RESID 28 (T): H 9.220 9.220 8.709 0.511 RESID 29 (G): N 108.230 108.230 109.064 -0.834 RESID 29 (G): C 174.800 174.800 174.330 0.470 RESID 29 (G): CA 46.000 46.000 44.743 1.257 RESID 29 (G): H 8.520 8.520 8.118 0.402 RESID 30 (A): HA 4.040 4.040 4.020 0.020 RESID 30 (A): CA 54.800 54.800 53.670 1.130 RESID 30 (A): CB 18.200 18.200 17.082 1.118 RESID 31 (T): N 116.970 116.970 113.998 2.972 RESID 31 (T): HA 3.740 3.740 3.918 -0.178 RESID 31 (T): C 175.300 175.300 175.853 -0.553 RESID 31 (T): CA 67.000 67.000 66.188 0.812 RESID 31 (T): CB 68.700 68.700 68.370 0.330 RESID 31 (T): H 8.110 8.110 8.188 -0.078 RESID 32 (K): N 120.540 120.540 119.712 0.828 RESID 32 (K): HA 3.590 3.590 4.066 -0.476 RESID 32 (K): C 176.900 176.900 178.551 -1.651 RESID 32 (K): CA 59.800 59.800 59.062 0.738 RESID 32 (K): CB 32.400 32.400 31.838 0.562 RESID 32 (K): H 6.860 6.860 8.213 -1.353 RESID 33 (I): N 115.940 115.940 119.653 -3.713 RESID 33 (I): HA 3.710 3.710 3.873 -0.163 RESID 33 (I): C 179.000 179.000 178.122 0.878 RESID 33 (I): CA 64.000 64.000 63.899 0.101 RESID 33 (I): CB 38.000 38.000 36.886 1.114 RESID 33 (I): H 7.380 7.380 8.782 -1.402 RESID 34 (R): N 118.350 118.350 120.403 -2.053 RESID 34 (R): HA 4.040 4.040 4.087 -0.047 RESID 34 (R): C 180.000 180.000 178.935 1.065 RESID 34 (R): CA 59.400 59.400 59.625 -0.225 RESID 34 (R): CB 30.300 30.300 29.974 0.326 RESID 34 (R): H 8.250 8.250 7.552 0.698 RESID 35 (L): N 117.420 117.420 119.173 -1.753 RESID 35 (L): HA 4.170 4.170 4.201 -0.031 RESID 35 (L): C 179.000 179.000 179.414 -0.414 RESID 35 (L): CA 58.000 58.000 57.284 0.716 RESID 35 (L): CB 40.800 40.800 41.756 -0.956 RESID 35 (L): H 8.340 8.340 7.596 0.744 RESID 36 (E): N 117.890 117.890 120.136 -2.246 RESID 36 (E): HA 4.020 4.020 3.888 0.132 RESID 36 (E): C 180.100 180.100 178.849 1.251 RESID 36 (E): CA 60.200 60.200 59.960 0.240 RESID 36 (E): CB 28.300 28.300 29.660 -1.360 RESID 36 (E): H 8.610 8.610 8.588 0.022 RESID 37 (R): N 121.100 121.100 118.061 3.039 RESID 37 (R): HA 4.240 4.240 4.045 0.195 RESID 37 (R): C 178.100 178.100 179.021 -0.921 RESID 37 (R): CA 58.500 58.500 59.512 -1.012 RESID 37 (R): CB 30.200 30.200 30.457 -0.257 RESID 37 (R): H 7.980 7.980 8.062 -0.082 RESID 38 (S): N 115.420 115.420 113.977 1.443 RESID 38 (S): HA 4.380 4.380 4.663 -0.283 RESID 38 (S): C 177.300 177.300 175.702 1.598 RESID 38 (S): CA 62.200 62.200 60.574 1.627 RESID 38 (S): CB 63.200 63.200 63.270 -0.070 RESID 38 (S): H 8.230 8.230 8.034 0.196 RESID 39 (A): N 123.970 123.970 124.847 -0.877 RESID 39 (A): HA 3.630 3.630 4.211 -0.581 RESID 39 (A): C 179.500 179.500 179.609 -0.109 RESID 39 (A): CA 54.700 54.700 54.515 0.185 RESID 39 (A): CB 18.000 18.000 18.544 -0.544 RESID 39 (A): H 8.280 8.280 8.054 0.226 RESID 40 (K): N 121.690 121.690 119.791 1.899 RESID 40 (K): HA 4.090 4.090 3.965 0.125 RESID 40 (K): C 178.000 178.000 178.076 -0.076 RESID 40 (K): CA 58.400 58.400 59.599 -1.199 RESID 40 (K): CB 31.800 31.800 32.278 -0.478 RESID 40 (K): H 7.930 7.930 7.843 0.087 RESID 41 (D): N 118.730 118.730 119.008 -0.278 RESID 41 (D): HA 4.360 4.360 4.367 -0.007 RESID 41 (D): C 179.900 179.900 178.774 1.126 RESID 41 (D): CA 57.700 57.700 56.983 0.717 RESID 41 (D): CB 39.600 39.600 40.006 -0.406 RESID 41 (D): H 8.320 8.320 7.756 0.564 RESID 42 (I): N 118.180 118.180 119.560 -1.380 RESID 42 (I): HA 3.690 3.690 3.697 -0.007 RESID 42 (I): C 177.400 177.400 177.757 -0.357 RESID 42 (I): CA 65.200 65.200 65.427 -0.227 RESID 42 (I): CB 37.900 37.900 37.661 0.239 RESID 42 (I): H 7.420 7.420 8.131 -0.711 RESID 43 (T): N 113.360 113.360 113.306 0.054 RESID 43 (T): HA 3.770 3.770 4.055 -0.285 RESID 43 (T): C 177.800 177.800 176.400 1.400 RESID 43 (T): CA 66.400 66.400 65.663 0.737 RESID 43 (T): CB 67.400 67.400 68.179 -0.779 RESID 43 (T): H 7.610 7.610 7.810 -0.200 RESID 44 (D): N 123.650 123.650 122.661 0.989 RESID 44 (D): HA 4.410 4.410 4.392 0.018 RESID 44 (D): C 179.200 179.200 178.325 0.875 RESID 44 (D): CA 57.200 57.200 57.300 -0.100 RESID 44 (D): CB 39.600 39.600 40.543 -0.943 RESID 44 (D): H 9.260 9.260 8.214 1.046 RESID 45 (E): N 123.560 123.560 118.797 4.763 RESID 45 (E): HA 4.370 4.370 4.139 0.231 RESID 45 (E): C 178.500 178.500 179.292 -0.792 RESID 45 (E): CA 58.200 58.200 58.947 -0.747 RESID 45 (E): CB 29.200 29.200 29.750 -0.550 RESID 45 (E): H 7.750 7.750 7.884 -0.134 RESID 46 (I): N 119.940 119.940 115.782 4.158 RESID 46 (I): HA 3.620 3.620 3.880 -0.260 RESID 46 (I): C 177.600 177.600 177.721 -0.121 RESID 46 (I): CA 65.600 65.600 64.352 1.248 RESID 46 (I): CB 37.000 37.000 37.712 -0.712 RESID 46 (I): H 8.360 8.360 7.303 1.057 RESID 47 (D): N 120.730 120.730 120.943 -0.213 RESID 47 (D): HA 4.400 4.400 4.341 0.059 RESID 47 (D): C 178.900 178.900 177.792 1.108 RESID 47 (D): CA 57.500 57.500 57.027 0.473 RESID 47 (D): CB 39.900 39.900 40.670 -0.770 RESID 47 (D): H 8.280 8.280 8.580 -0.300 RESID 48 (A): N 123.870 123.870 121.171 2.699 RESID 48 (A): HA 4.120 4.120 4.079 0.041 RESID 48 (A): C 180.400 180.400 179.398 1.002 RESID 48 (A): CA 55.500 55.500 54.963 0.537 RESID 48 (A): CB 17.800 17.800 18.487 -0.687 RESID 48 (A): H 7.880 7.880 7.175 0.705 RESID 49 (I): N 121.970 121.970 119.019 2.951 RESID 49 (I): HA 3.730 3.730 3.579 0.151 RESID 49 (I): C 178.400 178.400 178.097 0.303 RESID 49 (I): CA 65.900 65.900 65.068 0.832 RESID 49 (I): CB 37.500 37.500 37.639 -0.139 RESID 49 (I): H 8.710 8.710 7.286 1.424 RESID 50 (K): N 119.820 119.820 118.854 0.966 RESID 50 (K): HA 3.880 3.880 3.579 0.301 RESID 50 (K): C 179.900 179.900 178.711 1.189 RESID 50 (K): CA 60.400 60.400 59.584 0.816 RESID 50 (K): CB 31.900 31.900 31.738 0.163 RESID 50 (K): H 8.540 8.540 7.572 0.968 RESID 51 (K): N 121.960 121.960 120.287 1.673 RESID 51 (K): HA 4.090 4.090 3.915 0.175 RESID 51 (K): C 179.200 179.200 178.893 0.307 RESID 51 (K): CA 59.300 59.300 59.549 -0.249 RESID 51 (K): CB 31.400 31.400 32.334 -0.934 RESID 51 (K): H 8.070 8.070 7.580 0.490 RESID 52 (D): N 121.710 121.710 118.957 2.753 RESID 52 (D): HA 4.470 4.470 4.516 -0.046 RESID 52 (D): C 178.500 178.500 177.668 0.832 RESID 52 (D): CA 57.000 57.000 56.237 0.763 RESID 52 (D): CB 41.000 41.000 40.690 0.310 RESID 52 (D): H 8.340 8.340 8.180 0.160 RESID 53 (A): N 121.990 121.990 121.986 0.004 RESID 53 (A): HA 3.340 3.340 3.987 -0.647 RESID 53 (A): C 179.500 179.500 178.629 0.871 RESID 53 (A): CA 55.100 55.100 54.557 0.543 RESID 53 (A): CB 18.100 18.100 19.320 -1.220 RESID 53 (A): H 8.800 8.800 8.118 0.682 RESID 54 (A): N 119.970 119.970 121.683 -1.713 RESID 54 (A): HA 4.150 4.150 3.981 0.169 RESID 54 (A): C 181.600 181.600 177.952 3.648 RESID 54 (A): CA 54.700 54.700 54.083 0.617 RESID 54 (A): CB 17.800 17.800 18.790 -0.990 RESID 54 (A): H 7.730 7.730 8.037 -0.307 RESID 55 (L): N 119.660 119.660 118.979 0.681 RESID 55 (L): HA 4.140 4.140 3.978 0.162 RESID 55 (L): C 179.100 179.100 176.270 2.830 RESID 55 (L): CA 57.000 57.000 54.896 2.104 RESID 55 (L): CB 41.900 41.900 40.432 1.468 RESID 55 (L): H 7.660 7.660 7.706 -0.046 RESID 56 (K): N 117.160 117.160 116.572 0.588 RESID 56 (K): HA 4.210 4.210 3.889 0.321 RESID 56 (K): C 176.600 176.600 175.495 1.105 RESID 56 (K): CA 56.100 56.100 56.970 -0.870 RESID 56 (K): CB 33.200 33.200 30.247 2.953 RESID 56 (K): H 7.610 7.610 8.426 -0.816 RESID 57 (G): N 108.680 108.680 107.567 1.113 RESID 57 (G): C 174.400 174.400 173.709 0.691 RESID 57 (G): CA 46.200 46.200 45.413 0.787 RESID 57 (G): H 7.710 7.710 8.045 -0.335 RESID 58 (V): N 121.000 121.000 122.875 -1.875 RESID 58 (V): HA 3.900 3.900 3.620 0.280 RESID 58 (V): C 174.200 174.200 176.686 -2.486 RESID 58 (V): CA 61.500 61.500 63.130 -1.630 RESID 58 (V): CB 32.800 32.800 31.841 0.959 RESID 58 (V): H 7.990 7.990 7.687 0.303 RESID 59 (N): N 124.960 124.960 125.162 -0.202 RESID 59 (N): HA 4.670 4.670 4.524 0.146 RESID 59 (N): C 175.700 175.700 175.892 -0.192 RESID 59 (N): CA 51.600 51.600 54.357 -2.757 RESID 59 (N): CB 39.100 39.100 38.450 0.650 RESID 59 (N): H 8.460 8.460 8.558 -0.098 RESID 60 (F): N 124.460 124.460 118.780 5.680 RESID 60 (F): HA 4.140 4.140 3.981 0.159 RESID 60 (F): C 177.000 177.000 174.974 2.026 RESID 60 (F): CA 60.400 60.400 60.291 0.109 RESID 60 (F): CB 39.200 39.200 38.935 0.265 RESID 60 (F): H 8.780 8.780 7.792 0.988 RESID 61 (D): N 119.270 119.270 117.485 1.785 RESID 61 (D): HA 4.490 4.490 4.230 0.260 RESID 61 (D): C 177.000 177.000 174.430 2.570 RESID 61 (D): CA 55.500 55.500 55.442 0.058 RESID 61 (D): CB 40.000 40.000 39.755 0.244 RESID 61 (D): H 8.400 8.400 8.216 0.184 RESID 62 (A): N 122.020 122.020 120.515 1.505 RESID 62 (A): HA 4.200 4.200 4.370 -0.170 RESID 62 (A): C 178.300 178.300 175.641 2.659 RESID 62 (A): CA 52.900 52.900 51.601 1.299 RESID 62 (A): CB 18.500 18.500 19.621 -1.121 RESID 62 (A): H 7.740 7.740 7.266 0.474 RESID 63 (F): N 116.940 116.940 119.845 -2.905 RESID 63 (F): HA 4.380 4.380 4.755 -0.375 RESID 63 (F): C 176.100 176.100 176.180 -0.080 RESID 63 (F): CA 58.300 58.300 56.962 1.338 RESID 63 (F): CB 38.800 38.800 39.695 -0.895 RESID 63 (F): H 7.730 7.730 8.334 -0.604 RESID 64 (K): N 119.840 119.840 120.592 -0.752 RESID 64 (K): HA 4.220 4.220 4.124 0.096 RESID 64 (K): C 176.100 176.100 176.452 -0.352 RESID 64 (K): CA 56.600 56.600 57.891 -1.291 RESID 64 (K): CB 32.900 32.900 32.118 0.782 RESID 64 (K): H 7.650 7.650 7.881 -0.231 RESID 65 (D): N 120.770 120.770 119.586 1.184 RESID 65 (D): HA 4.570 4.570 4.706 -0.136 RESID 65 (D): C 176.100 176.100 176.183 -0.083 RESID 65 (D): CA 54.200 54.200 53.844 0.356 RESID 65 (D): CB 40.900 40.900 41.342 -0.442 RESID 65 (D): H 8.030 8.030 8.099 -0.069 RESID 66 (K): N 122.070 122.070 121.565 0.505 RESID 66 (K): HA 4.280 4.280 4.265 0.015 RESID 66 (K): C 176.800 176.800 176.828 -0.028 RESID 66 (K): CA 56.500 56.500 56.599 -0.098 RESID 66 (K): CB 32.800 32.800 33.112 -0.312 RESID 66 (K): H 8.180 8.180 8.336 -0.156 RESID 67 (K): N 122.170 122.170 122.467 -0.297 RESID 67 (K): HA 4.350 4.350 4.373 -0.023 RESID 67 (K): C 177.000 177.000 176.465 0.535 RESID 67 (K): CA 56.600 56.600 56.678 -0.079 RESID 67 (K): CB 32.800 32.800 33.446 -0.646 RESID 67 (K): H 8.460 8.460 8.362 0.098 RESID 68 (T): N 114.390 114.390 114.945 -0.555 RESID 68 (T): HA 4.330 4.330 4.527 -0.197 RESID 68 (T): C 175.200 175.200 174.646 0.554 RESID 68 (T): CA 62.000 62.000 61.028 0.972 RESID 68 (T): CB 69.900 69.900 70.746 -0.846 RESID 68 (T): H 8.120 8.120 8.304 -0.184 RESID 69 (G): N 111.200 111.200 115.152 -3.952 RESID 69 (G): CA 45.200 45.200 45.748 -0.548 RESID 69 (G): H 8.450 8.450 8.645 -0.195 RESID 70 (S): CA 58.400 58.400 57.306 1.094 RESID 70 (S): CB 64.000 64.000 64.341 -0.341 RESID 71 (G): N 111.200 111.200 110.053 1.147 RESID 71 (G): CA 45.000 45.000 46.130 -1.130 RESID 71 (G): H 8.580 8.580 8.542 0.038 RESID 72 (V): N 118.910 118.910 116.873 2.037 RESID 72 (V): HA 4.130 4.130 3.805 0.325 RESID 72 (V): C 176.100 176.100 176.224 -0.124 RESID 72 (V): CA 62.100 62.100 62.219 -0.119 RESID 72 (V): CB 32.500 32.500 32.135 0.365 RESID 72 (V): H 7.860 7.860 7.653 0.207 RESID 73 (S): N 118.500 118.500 116.593 1.907 RESID 73 (S): C 176.100 176.100 174.649 1.451 RESID 73 (S): CA 58.300 58.300 60.270 -1.970 RESID 73 (S): CB 63.800 63.800 62.623 1.177 RESID 73 (S): H 8.300 8.300 8.469 -0.169 RESID 74 (E): N 122.560 122.560 125.170 -2.610 RESID 74 (E): HA 4.270 4.270 4.094 0.176 RESID 74 (E): CA 55.700 55.700 56.003 -0.303 RESID 74 (E): CB 30.500 30.500 29.171 1.329 RESID 74 (E): H 8.360 8.360 8.145 0.215 RESID 75 (N): N 122.830 122.830 123.822 -0.992 RESID 75 (N): HA 4.820 4.820 4.557 0.263 RESID 75 (N): C 174.800 174.800 174.747 0.053 RESID 75 (N): CA 51.400 51.400 52.704 -1.304 RESID 75 (N): CB 39.200 39.200 38.178 1.022 RESID 75 (N): H 8.450 8.450 8.105 0.345 RESID 76 (P): HA 4.180 4.180 4.213 -0.033 RESID 76 (P): CA 65.200 65.200 64.477 0.723 RESID 76 (P): CB 32.000 32.000 31.517 0.483 RESID 77 (F): N 118.060 118.060 117.307 0.753 RESID 77 (F): HA 4.270 4.270 4.316 -0.046 RESID 77 (F): C 177.500 177.500 177.868 -0.368 RESID 77 (F): CA 61.500 61.500 61.943 -0.443 RESID 77 (F): CB 39.400 39.400 38.747 0.653 RESID 77 (F): H 8.430 8.430 8.027 0.403 RESID 78 (I): N 119.350 119.350 118.538 0.812 RESID 78 (I): HA 3.500 3.500 3.880 -0.380 RESID 78 (I): C 177.400 177.400 177.841 -0.441 RESID 78 (I): CA 63.500 63.500 64.832 -1.331 RESID 78 (I): CB 37.000 37.000 37.822 -0.822 RESID 78 (I): H 7.540 7.540 8.030 -0.490 RESID 79 (L): N 118.450 118.450 119.752 -1.302 RESID 79 (L): HA 4.150 4.150 4.003 0.147 RESID 79 (L): C 179.200 179.200 179.262 -0.062 RESID 79 (L): CA 57.800 57.800 58.069 -0.270 RESID 79 (L): CB 41.100 41.100 40.705 0.395 RESID 79 (L): H 7.260 7.260 7.511 -0.251 RESID 80 (E): N 117.980 117.980 117.732 0.248 RESID 80 (E): HA 3.650 3.650 4.015 -0.365 RESID 80 (E): C 178.700 178.700 178.982 -0.282 RESID 80 (E): CA 59.300 59.300 59.120 0.180 RESID 80 (E): CB 29.500 29.500 29.373 0.127 RESID 80 (E): H 7.890 7.890 8.232 -0.342 RESID 81 (A): N 122.040 122.040 120.840 1.200 RESID 81 (A): HA 3.800 3.800 4.293 -0.493 RESID 81 (A): C 179.500 179.500 178.833 0.667 RESID 81 (A): CA 55.200 55.200 54.287 0.913 RESID 81 (A): CB 18.800 18.800 18.628 0.172 RESID 81 (A): H 8.400 8.400 7.815 0.585 RESID 82 (K): N 116.000 116.000 119.523 -3.523 RESID 82 (K): HA 3.850 3.850 4.097 -0.247 RESID 82 (K): C 180.300 180.300 178.596 1.704 RESID 82 (K): CA 61.100 61.100 59.534 1.566 RESID 82 (K): CB 32.200 32.200 32.647 -0.447 RESID 82 (K): H 8.000 8.000 7.474 0.526 RESID 83 (V): N 122.920 122.920 115.739 7.181 RESID 83 (V): HA 3.330 3.330 3.663 -0.333 RESID 83 (V): C 178.300 178.300 178.157 0.143 RESID 83 (V): CA 67.900 67.900 64.508 3.392 RESID 83 (V): CB 31.200 31.200 30.846 0.354 RESID 83 (V): H 8.110 8.110 7.354 0.756 RESID 84 (R): N 121.770 121.770 120.070 1.700 RESID 84 (R): C 179.500 179.500 178.388 1.112 RESID 84 (R): CA 59.200 59.200 59.178 0.022 RESID 84 (R): CB 30.800 30.800 29.561 1.239 RESID 84 (R): H 8.710 8.710 7.612 1.098 RESID 85 (A): N 119.450 119.450 120.888 -1.438 RESID 85 (A): HA 3.890 3.890 4.115 -0.225 RESID 85 (A): C 179.500 179.500 179.127 0.373 RESID 85 (A): CA 55.000 55.000 55.173 -0.173 RESID 85 (A): CB 19.000 19.000 18.494 0.506 RESID 85 (A): H 8.700 8.700 7.821 0.879 RESID 86 (T): N 106.650 106.650 109.629 -2.979 RESID 86 (T): HA 3.970 3.970 4.190 -0.220 RESID 86 (T): C 177.700 177.700 176.818 0.882 RESID 86 (T): CA 66.000 66.000 65.437 0.563 RESID 86 (T): CB 68.200 68.200 68.887 -0.687 RESID 86 (T): H 8.150 8.150 7.632 0.518 RESID 87 (T): N 120.430 120.430 120.064 0.366 RESID 87 (T): HA 4.050 4.050 4.102 -0.052 RESID 87 (T): C 176.800 176.800 176.411 0.389 RESID 87 (T): CA 67.300 67.300 67.386 -0.086 RESID 87 (T): CB 68.600 68.600 68.594 0.006 RESID 87 (T): H 7.920 7.920 7.995 -0.075 RESID 88 (V): N 119.230 119.230 120.340 -1.110 RESID 88 (V): HA 3.980 3.980 3.702 0.278 RESID 88 (V): C 178.500 178.500 177.400 1.100 RESID 88 (V): CA 65.600 65.600 66.357 -0.757 RESID 88 (V): CB 31.700 31.700 31.504 0.196 RESID 88 (V): H 7.380 7.380 7.565 -0.185 RESID 89 (A): N 124.260 124.260 121.439 2.821 RESID 89 (A): HA 4.250 4.250 4.016 0.234 RESID 89 (A): C 179.900 179.900 179.055 0.845 RESID 89 (A): CA 54.900 54.900 55.051 -0.151 RESID 89 (A): CB 19.500 19.500 18.111 1.389 RESID 89 (A): H 8.390 8.390 7.522 0.868 RESID 90 (E): N 120.180 120.180 117.835 2.345 RESID 90 (E): HA 3.720 3.720 4.019 -0.299 RESID 90 (E): C 177.600 177.600 178.817 -1.217 RESID 90 (E): CA 59.900 59.900 59.527 0.373 RESID 90 (E): CB 28.300 28.300 29.494 -1.194 RESID 90 (E): H 8.520 8.520 8.337 0.183 RESID 91 (K): N 116.340 116.340 118.311 -1.971 RESID 91 (K): HA 3.960 3.960 4.034 -0.074 RESID 91 (K): C 179.200 179.200 178.793 0.407 RESID 91 (K): CA 59.800 59.800 58.862 0.938 RESID 91 (K): CB 32.000 32.000 32.291 -0.291 RESID 91 (K): H 7.210 7.210 7.516 -0.306 RESID 92 (F): N 120.990 120.990 120.904 0.086 RESID 92 (F): HA 4.510 4.510 4.151 0.359 RESID 92 (F): C 175.100 175.100 177.126 -2.026 RESID 92 (F): CA 59.800 59.800 61.514 -1.714 RESID 92 (F): CB 39.200 39.200 39.086 0.114 RESID 92 (F): H 7.180 7.180 7.792 -0.612 RESID 93 (V): N 120.330 120.330 117.055 3.275 RESID 93 (V): HA 3.090 3.090 3.471 -0.381 RESID 93 (V): C 177.500 177.500 177.699 -0.199 RESID 93 (V): CA 66.900 66.900 66.210 0.690 RESID 93 (V): CB 31.400 31.400 31.367 0.033 RESID 93 (V): H 7.930 7.930 7.562 0.368 RESID 94 (I): N 120.410 120.410 119.870 0.540 RESID 94 (I): HA 3.830 3.830 3.699 0.131 RESID 94 (I): C 177.700 177.700 177.800 -0.100 RESID 94 (I): CA 65.000 65.000 64.995 0.005 RESID 94 (I): CB 37.300 37.300 37.544 -0.244 RESID 94 (I): H 8.180 8.180 7.608 0.572 RESID 95 (A): N 122.440 122.440 122.486 -0.046 RESID 95 (A): HA 3.960 3.960 3.976 -0.016 RESID 95 (A): C 179.600 179.600 179.447 0.153 RESID 95 (A): CA 55.900 55.900 55.184 0.716 RESID 95 (A): CB 17.200 17.200 17.792 -0.592 RESID 95 (A): H 7.340 7.340 7.641 -0.301 RESID 96 (I): N 119.330 119.330 119.181 0.149 RESID 96 (I): HA 3.440 3.440 3.618 -0.178 RESID 96 (I): C 177.400 177.400 177.871 -0.471 RESID 96 (I): CA 62.800 62.800 62.959 -0.159 RESID 96 (I): CB 34.400 34.400 36.218 -1.819 RESID 96 (I): H 7.820 7.820 7.007 0.813 RESID 97 (E): N 118.440 118.440 121.441 -3.001 RESID 97 (E): HA 3.690 3.690 3.818 -0.128 RESID 97 (E): C 180.500 180.500 179.022 1.478 RESID 97 (E): CA 59.700 59.700 60.218 -0.518 RESID 97 (E): CB 29.700 29.700 29.556 0.144 RESID 97 (E): H 8.380 8.380 8.077 0.303 RESID 98 (E): N 120.470 120.470 118.206 2.264 RESID 98 (E): HA 3.940 3.940 4.059 -0.119 RESID 98 (E): C 180.600 180.600 178.979 1.621 RESID 98 (E): CA 59.700 59.700 58.921 0.779 RESID 98 (E): CB 30.200 30.200 29.664 0.536 RESID 98 (E): H 8.800 8.800 7.788 1.012 RESID 99 (E): N 119.230 119.230 120.424 -1.194 RESID 99 (E): HA 4.140 4.140 4.049 0.091 RESID 99 (E): C 178.900 178.900 178.628 0.272 RESID 99 (E): CA 58.600 58.600 59.076 -0.476 RESID 99 (E): CB 29.300 29.300 29.284 0.016 RESID 99 (E): H 8.840 8.840 8.165 0.675 RESID 100 (A): N 121.950 121.950 120.643 1.307 RESID 100 (A): HA 4.000 4.000 4.209 -0.209 RESID 100 (A): C 179.000 179.000 179.739 -0.739 RESID 100 (A): CA 56.300 56.300 55.418 0.882 RESID 100 (A): CB 16.800 16.800 18.465 -1.665 RESID 100 (A): H 9.400 9.400 8.344 1.056 RESID 101 (T): N 111.820 111.820 113.748 -1.928 RESID 101 (T): HA 3.750 3.750 3.978 -0.228 RESID 101 (T): CA 67.500 67.500 66.114 1.386 RESID 101 (T): CB 68.600 68.600 68.553 0.047 RESID 101 (T): H 7.770 7.770 7.546 0.224 RESID 102 (K): N 122.940 122.940 119.465 3.475 RESID 102 (K): HA 4.090 4.090 4.113 -0.023 RESID 102 (K): CA 59.200 59.200 58.431 0.769 RESID 102 (K): CB 32.500 32.500 32.572 -0.072 RESID 102 (K): H 7.870 7.870 7.470 0.400 RESID 103 (L): N 117.690 117.690 117.232 0.458 RESID 103 (L): HA 4.490 4.490 4.348 0.142 RESID 103 (L): C 178.140 178.140 177.039 1.101 RESID 103 (L): CA 54.000 54.000 55.189 -1.189 RESID 103 (L): CB 43.100 43.100 41.585 1.515 RESID 103 (L): H 7.550 7.550 7.801 -0.251 RESID 104 (K): N 122.210 122.210 116.505 5.705 RESID 104 (K): HA 3.930 3.930 3.919 0.011 RESID 104 (K): C 178.000 178.000 177.003 0.997 RESID 104 (K): CA 61.300 61.300 57.748 3.552 RESID 104 (K): CB 32.800 32.800 30.576 2.224 RESID 104 (K): H 7.500 7.500 7.603 -0.103 RESID 105 (E): N 114.920 114.920 120.494 -5.574 RESID 105 (E): HA 4.560 4.560 4.108 0.452 RESID 105 (E): C 177.900 177.900 176.955 0.945 RESID 105 (E): CA 57.660 57.660 57.078 0.582 RESID 105 (E): CB 30.400 30.400 29.665 0.735 RESID 105 (E): H 8.780 8.780 8.376 0.404 RESID 106 (T): N 107.260 107.260 113.145 -5.885 RESID 106 (T): HA 4.550 4.550 4.038 0.512 RESID 106 (T): C 176.300 176.300 174.088 2.212 RESID 106 (T): CA 61.900 61.900 62.522 -0.621 RESID 106 (T): CB 70.400 70.400 68.529 1.871 RESID 106 (T): H 7.570 7.570 8.351 -0.781 RESID 107 (G): N 112.110 112.110 107.296 4.814 RESID 107 (G): C 172.800 172.800 173.466 -0.666 RESID 107 (G): CA 45.400 45.400 44.337 1.063 RESID 107 (G): H 9.000 9.000 7.855 1.145 RESID 108 (S): N 119.030 119.030 115.641 3.389 RESID 108 (S): CA 56.300 56.300 57.522 -1.222 RESID 108 (S): CB 66.300 66.300 65.462 0.838 RESID 108 (S): H 8.950 8.950 8.210 0.740 RESID 109 (S): HA 4.480 4.480 4.437 0.043 RESID 109 (S): C 177.000 177.000 176.860 0.140 RESID 109 (S): CA 61.600 61.600 60.729 0.871 RESID 109 (S): CB 62.900 62.900 63.095 -0.195 RESID 110 (G): N 108.100 108.100 109.425 -1.325 RESID 110 (G): C 177.100 177.100 176.439 0.661 RESID 110 (G): CA 46.200 46.200 46.975 -0.775 RESID 110 (G): H 8.480 8.480 8.493 -0.013 RESID 111 (E): N 123.040 123.040 122.398 0.642 RESID 111 (E): HA 3.690 3.690 4.067 -0.377 RESID 111 (E): C 177.700 177.700 178.907 -1.207 RESID 111 (E): CA 59.500 59.500 59.011 0.489 RESID 111 (E): CB 28.700 28.700 29.021 -0.321 RESID 111 (E): H 7.560 7.560 7.550 0.010 RESID 112 (F): N 118.270 118.270 119.297 -1.027 RESID 112 (F): HA 4.420 4.420 4.305 0.115 RESID 112 (F): C 178.600 178.600 177.789 0.811 RESID 112 (F): CA 61.100 61.100 61.284 -0.184 RESID 112 (F): CB 37.900 37.900 38.760 -0.860 RESID 112 (F): H 7.200 7.200 7.862 -0.662 RESID 113 (S): N 115.980 115.980 115.255 0.725 RESID 113 (S): HA 4.290 4.290 4.135 0.155 RESID 113 (S): C 178.600 178.600 176.489 2.111 RESID 113 (S): CA 62.700 62.700 62.080 0.621 RESID 113 (S): CB 62.800 62.800 62.901 -0.101 RESID 113 (S): H 8.830 8.830 8.385 0.445 RESID 114 (A): N 123.130 123.130 121.907 1.223 RESID 114 (A): HA 4.380 4.380 4.249 0.131 RESID 114 (A): C 181.300 181.300 179.583 1.717 RESID 114 (A): CA 54.700 54.700 54.611 0.089 RESID 114 (A): CB 18.400 18.400 18.354 0.046 RESID 114 (A): H 7.580 7.580 7.626 -0.046 RESID 115 (M): N 118.700 118.700 119.342 -0.642 RESID 115 (M): HA 3.980 3.980 4.325 -0.345 RESID 115 (M): C 178.000 178.000 177.687 0.313 RESID 115 (M): CA 61.000 61.000 57.676 3.324 RESID 115 (M): CB 31.400 31.400 32.699 -1.299 RESID 115 (M): H 7.880 7.880 7.821 0.059 RESID 116 (Y): N 119.200 119.200 120.107 -0.907 RESID 116 (Y): HA 4.280 4.280 4.199 0.081 RESID 116 (Y): C 176.300 176.300 177.525 -1.225 RESID 116 (Y): CA 62.100 62.100 61.836 0.264 RESID 116 (Y): CB 38.300 38.300 38.592 -0.291 RESID 116 (Y): H 7.870 7.870 8.460 -0.590 RESID 117 (D): N 120.210 120.210 119.803 0.407 RESID 117 (D): HA 4.190 4.190 4.491 -0.301 RESID 117 (D): C 179.000 179.000 178.582 0.418 RESID 117 (D): CA 57.700 57.700 57.161 0.539 RESID 117 (D): CB 40.000 40.000 40.754 -0.754 RESID 117 (D): H 8.720 8.720 7.976 0.744 RESID 118 (L): N 118.420 118.420 120.465 -2.045 RESID 118 (L): HA 4.210 4.210 4.050 0.160 RESID 118 (L): C 178.600 178.600 178.192 0.408 RESID 118 (L): CA 57.700 57.700 57.609 0.091 RESID 118 (L): CB 43.100 43.100 42.064 1.036 RESID 118 (L): H 7.510 7.510 7.187 0.323 RESID 119 (M): N 118.470 118.470 118.947 -0.477 RESID 119 (M): HA 3.990 3.990 3.843 0.147 RESID 119 (M): C 177.500 177.500 177.944 -0.444 RESID 119 (M): CA 60.500 60.500 57.836 2.664 RESID 119 (M): CB 33.900 33.900 32.010 1.890 RESID 119 (M): H 7.820 7.820 7.656 0.164 RESID 120 (F): N 119.580 119.580 118.496 1.084 RESID 120 (F): HA 3.810 3.810 4.014 -0.204 RESID 120 (F): C 178.800 178.800 176.892 1.908 RESID 120 (F): CA 61.800 61.800 61.996 -0.196 RESID 120 (F): CB 39.200 39.200 38.986 0.214 RESID 120 (F): H 8.940 8.940 7.702 1.238 RESID 121 (E): N 119.940 119.940 118.574 1.366 RESID 121 (E): HA 3.880 3.880 4.049 -0.169 RESID 121 (E): C 180.800 180.800 179.173 1.627 RESID 121 (E): CA 59.800 59.800 59.391 0.409 RESID 121 (E): CB 29.200 29.200 29.520 -0.320 RESID 121 (E): H 8.690 8.690 7.836 0.854 RESID 122 (V): N 115.350 115.350 116.085 -0.735 RESID 122 (V): HA 3.740 3.740 3.723 0.017 RESID 122 (V): C 176.500 176.500 177.519 -1.019 RESID 122 (V): CA 64.500 64.500 65.176 -0.676 RESID 122 (V): CB 31.300 31.300 31.192 0.108 RESID 122 (V): H 8.210 8.210 7.604 0.606 RESID 123 (S): N 115.450 115.450 114.527 0.923 RESID 123 (S): HA 4.270 4.270 4.000 0.270 RESID 123 (S): C 174.700 174.700 175.803 -1.103 RESID 123 (S): CA 62.000 62.000 61.000 1.000 RESID 123 (S): H 7.520 7.520 8.052 -0.532 RESID 124 (K): N 120.310 120.310 120.798 -0.488 RESID 124 (K): HA 3.970 3.970 4.140 -0.170 RESID 124 (K): C 176.600 176.600 176.524 0.076 RESID 124 (K): CA 61.100 61.100 60.103 0.997 RESID 124 (K): CB 28.500 28.500 30.140 -1.640 RESID 124 (K): H 6.930 6.930 7.204 -0.274 RESID 125 (P): HA 4.260 4.260 4.129 0.131 RESID 125 (P): CA 65.200 65.200 65.653 -0.453 RESID 125 (P): CB 30.600 30.600 30.934 -0.334 RESID 126 (L): N 116.020 116.020 114.196 1.824 RESID 126 (L): HA 3.880 3.880 4.046 -0.166 RESID 126 (L): C 177.900 177.900 179.603 -1.703 RESID 126 (L): CA 57.700 57.700 56.495 1.204 RESID 126 (L): CB 41.800 41.800 41.334 0.466 RESID 126 (L): H 6.520 6.520 7.391 -0.871 RESID 127 (Q): N 120.500 120.500 120.007 0.493 RESID 127 (Q): C 180.600 180.600 178.088 2.512 RESID 127 (Q): CA 58.300 58.300 58.955 -0.655 RESID 127 (Q): CB 29.000 29.000 28.526 0.474 RESID 127 (Q): H 8.160 8.160 8.651 -0.491 RESID 128 (K): N 120.000 120.000 116.762 3.238 RESID 128 (K): HA 4.050 4.050 4.056 -0.006 RESID 128 (K): C 177.100 177.100 177.180 -0.080 RESID 128 (K): CA 58.500 58.500 57.637 0.863 RESID 128 (K): CB 31.400 31.400 32.039 -0.639 RESID 128 (K): H 7.810 7.810 7.706 0.104 RESID 129 (L): N 118.530 118.530 117.948 0.582 RESID 129 (L): HA 3.970 3.970 4.318 -0.348 RESID 129 (L): C 175.200 175.200 175.731 -0.531 RESID 129 (L): CA 54.500 54.500 53.611 0.888 RESID 129 (L): CB 42.400 42.400 42.760 -0.360 RESID 129 (L): H 7.220 7.220 7.069 0.151 RESID 130 (G): N 101.490 101.490 108.115 -6.625 RESID 130 (G): C 174.800 174.800 173.942 0.858 RESID 130 (G): CA 45.100 45.100 44.424 0.676 RESID 130 (G): H 7.560 7.560 7.563 -0.003 RESID 131 (I): N 121.340 121.340 115.154 6.186 RESID 131 (I): HA 4.150 4.150 3.581 0.569 RESID 131 (I): C 174.300 174.300 175.778 -1.478 RESID 131 (I): CA 60.400 60.400 62.598 -2.198 RESID 131 (I): CB 35.200 35.200 37.044 -1.845 RESID 131 (I): H 7.290 7.290 8.230 -0.940 RESID 132 (Q): N 125.650 125.650 119.685 5.965 RESID 132 (Q): HA 4.010 4.010 3.885 0.125 RESID 132 (Q): C 176.800 176.800 176.120 0.680 RESID 132 (Q): CA 57.600 57.600 57.608 -0.008 RESID 132 (Q): CB 29.000 29.000 29.033 -0.033 RESID 132 (Q): H 8.080 8.080 8.050 0.030 RESID 133 (E): N 114.890 114.890 114.824 0.066 RESID 133 (E): HA 4.150 4.150 3.850 0.300 RESID 133 (E): C 177.100 177.100 177.942 -0.842 RESID 133 (E): CA 57.100 57.100 58.166 -1.066 RESID 133 (E): CB 27.300 27.300 28.757 -1.457 RESID 133 (E): H 9.270 9.270 8.621 0.649 RESID 134 (M): N 121.210 121.210 117.024 4.186 RESID 134 (M): HA 4.350 4.350 4.124 0.226 RESID 134 (M): C 177.500 177.500 178.435 -0.935 RESID 134 (M): CA 57.900 57.900 58.865 -0.965 RESID 134 (M): CB 33.300 33.300 31.851 1.449 RESID 134 (M): H 7.620 7.620 8.212 -0.592 RESID 135 (T): N 113.170 113.170 109.491 3.679 RESID 135 (T): HA 3.920 3.920 4.102 -0.182 RESID 135 (T): C 176.400 176.400 176.755 -0.355 RESID 135 (T): CA 65.900 65.900 65.018 0.882 RESID 135 (T): CB 68.200 68.200 68.416 -0.216 RESID 135 (T): H 8.320 8.320 8.569 -0.249 RESID 136 (K): N 123.440 123.440 123.095 0.345 RESID 136 (K): HA 3.930 3.930 4.173 -0.243 RESID 136 (K): C 177.600 177.600 178.219 -0.619 RESID 136 (K): CA 58.300 58.300 59.364 -1.065 RESID 136 (K): CB 32.000 32.000 32.112 -0.112 RESID 136 (K): H 8.060 8.060 7.622 0.438 RESID 137 (T): N 114.590 114.590 117.144 -2.554 RESID 137 (T): HA 4.000 4.000 3.946 0.054 RESID 137 (T): C 176.800 176.800 176.710 0.090 RESID 137 (T): CA 67.600 67.600 66.945 0.655 RESID 137 (T): CB 69.200 69.200 68.799 0.401 RESID 137 (T): H 7.950 7.950 8.136 -0.186 RESID 138 (V): N 119.080 119.080 120.230 -1.150 RESID 138 (V): HA 3.820 3.820 3.741 0.079 RESID 138 (V): C 176.900 176.900 177.167 -0.267 RESID 138 (V): CA 66.800 66.800 65.777 1.023 RESID 138 (V): CB 32.500 32.500 31.779 0.721 RESID 138 (V): H 7.320 7.320 7.549 -0.229 RESID 139 (S): N 116.630 116.630 115.958 0.672 RESID 139 (S): HA 4.680 4.680 4.257 0.423 RESID 139 (S): C 179.000 179.000 176.450 2.550 RESID 139 (S): CA 61.400 61.400 61.180 0.220 RESID 139 (S): CB 62.800 62.800 62.782 0.018 RESID 139 (S): H 8.990 8.990 7.800 1.190 RESID 140 (D): N 124.220 124.220 121.426 2.794 RESID 140 (D): HA 4.360 4.360 4.383 -0.023 RESID 140 (D): C 179.900 179.900 178.178 1.722 RESID 140 (D): CA 57.300 57.300 57.094 0.206 RESID 140 (D): CB 39.500 39.500 40.846 -1.347 RESID 140 (D): H 9.480 9.480 7.840 1.640 RESID 141 (A): N 121.420 121.420 122.598 -1.178 RESID 141 (A): HA 4.280 4.280 3.982 0.298 RESID 141 (A): C 179.800 179.800 178.943 0.857 RESID 141 (A): CA 54.400 54.400 54.995 -0.595 RESID 141 (A): CB 19.000 19.000 18.457 0.543 RESID 141 (A): H 7.340 7.340 7.470 -0.130 RESID 142 (A): N 121.680 121.680 119.527 2.153 RESID 142 (A): HA 4.130 4.130 3.939 0.191 RESID 142 (A): C 178.800 178.800 178.943 -0.143 RESID 142 (A): CA 53.200 53.200 54.245 -1.045 RESID 142 (A): CB 18.300 18.300 18.616 -0.316 RESID 142 (A): H 7.890 7.890 7.649 0.241 RESID 143 (E): N 117.690 117.690 117.367 0.323 RESID 143 (E): HA 3.940 3.940 4.298 -0.358 RESID 143 (E): C 178.100 178.100 175.488 2.612 RESID 143 (E): CA 58.700 58.700 56.946 1.754 RESID 143 (E): CB 29.500 29.500 28.389 1.111 RESID 143 (E): H 7.500 7.500 7.861 -0.361 RESID 144 (E): N 115.680 115.680 120.626 -4.946 RESID 144 (E): HA 4.160 4.160 4.337 -0.177 RESID 144 (E): C 176.100 176.100 174.973 1.127 RESID 144 (E): CA 56.900 56.900 56.937 -0.037 RESID 144 (E): CB 31.100 31.100 31.554 -0.454 RESID 144 (E): H 6.970 6.970 8.226 -1.256 RESID 145 (N): N 117.750 117.750 117.724 0.026 RESID 145 (N): HA 4.990 4.990 4.913 0.077 RESID 145 (N): C 185.300 185.300 172.292 13.008 RESID 145 (N): CA 50.200 50.200 52.154 -1.954 RESID 145 (N): CB 41.100 41.100 37.595 3.505 RESID 145 (N): H 7.670 7.670 7.753 -0.083 RESID 146 (P): HA 4.630 4.630 4.399 0.231 RESID 146 (P): CA 61.000 61.000 62.688 -1.688 RESID 146 (P): CB 31.300 31.300 31.474 -0.174 RESID 147 (P): HA 4.440 4.440 4.253 0.187 RESID 147 (P): CA 62.900 62.900 63.218 -0.318 RESID 147 (P): CB 28.400 28.400 30.079 -1.679 RESID 148 (T): N 106.090 106.090 110.672 -4.582 RESID 148 (T): HA 4.530 4.530 4.044 0.486 RESID 148 (T): C 174.300 174.300 174.237 0.063 RESID 148 (T): CA 61.200 61.200 63.517 -2.317 RESID 148 (T): CB 68.600 68.600 68.537 0.063 RESID 148 (T): H 7.800 7.800 8.343 -0.543 RESID 149 (T): N 108.650 108.650 107.960 0.690 RESID 149 (T): HA 4.170 4.170 4.440 -0.270 RESID 149 (T): C 173.100 173.100 173.701 -0.601 RESID 149 (T): CA 58.800 58.800 58.794 0.006 RESID 149 (T): CB 73.100 73.100 72.122 0.978 RESID 149 (T): H 7.350 7.350 6.956 0.394 RESID 150 (A): N 123.270 123.270 122.468 0.802 RESID 150 (A): HA 3.020 3.020 3.300 -0.280 RESID 150 (A): CA 55.000 55.000 54.511 0.489 RESID 150 (A): CB 18.700 18.700 18.720 -0.020 RESID 150 (A): H 7.750 7.750 8.726 -0.976 RESID 151 (Q): N 114.920 114.920 116.545 -1.625 RESID 151 (Q): HA 3.750 3.750 4.002 -0.252 RESID 151 (Q): C 178.400 178.400 178.142 0.258 RESID 151 (Q): CA 58.800 58.800 57.836 0.964 RESID 151 (Q): CB 27.200 27.200 27.979 -0.779 RESID 151 (Q): H 8.300 8.300 8.521 -0.221 RESID 152 (G): N 107.280 107.280 107.166 0.114 RESID 152 (G): C 174.900 174.900 175.723 -0.823 RESID 152 (G): CA 47.200 47.200 46.608 0.592 RESID 152 (G): H 7.920 7.920 7.644 0.276 RESID 153 (V): N 119.440 119.440 121.162 -1.722 RESID 153 (V): HA 3.470 3.470 3.718 -0.248 RESID 153 (V): C 177.700 177.700 177.199 0.501 RESID 153 (V): CA 67.800 67.800 65.282 2.518 RESID 153 (V): CB 31.700 31.700 31.203 0.497 RESID 153 (V): H 7.390 7.390 7.125 0.265 RESID 154 (L): N 118.990 118.990 119.161 -0.171 RESID 154 (L): HA 3.910 3.910 4.022 -0.112 RESID 154 (L): C 180.400 180.400 179.073 1.327 RESID 154 (L): CA 58.300 58.300 57.792 0.507 RESID 154 (L): CB 41.000 41.000 40.499 0.501 RESID 154 (L): H 8.640 8.640 7.399 1.241 RESID 155 (E): N 120.980 120.980 119.724 1.256 RESID 155 (E): HA 4.120 4.120 4.079 0.041 RESID 155 (E): C 179.400 179.400 178.950 0.450 RESID 155 (E): CA 58.900 58.900 59.428 -0.528 RESID 155 (E): CB 29.200 29.200 29.236 -0.036 RESID 155 (E): H 8.000 8.000 7.629 0.371 RESID 156 (I): N 121.830 121.830 119.388 2.442 RESID 156 (I): HA 3.580 3.580 3.848 -0.268 RESID 156 (I): C 178.000 178.000 177.769 0.231 RESID 156 (I): CA 65.500 65.500 63.608 1.892 RESID 156 (I): CB 39.600 39.600 37.925 1.675 RESID 156 (I): H 8.040 8.040 7.194 0.846 RESID 157 (A): N 121.470 121.470 122.552 -1.082 RESID 157 (A): HA 3.900 3.900 3.902 -0.002 RESID 157 (A): C 178.800 178.800 179.252 -0.452 RESID 157 (A): CA 55.300 55.300 55.640 -0.340 RESID 157 (A): CB 18.100 18.100 17.902 0.198 RESID 157 (A): H 8.950 8.950 8.529 0.421 RESID 158 (K): N 118.470 118.470 118.210 0.260 RESID 158 (K): HA 3.910 3.910 3.891 0.019 RESID 158 (K): C 179.300 179.300 178.795 0.505 RESID 158 (K): CA 59.500 59.500 59.933 -0.433 RESID 158 (K): CB 31.400 31.400 32.326 -0.926 RESID 158 (K): H 8.000 8.000 7.966 0.034 RESID 159 (K): N 118.000 118.000 118.436 -0.436 RESID 159 (K): HA 4.050 4.050 4.080 -0.030 RESID 159 (K): C 180.200 180.200 179.588 0.612 RESID 159 (K): CA 59.500 59.500 58.839 0.661 RESID 159 (K): CB 30.900 30.900 32.007 -1.107 RESID 159 (K): H 7.530 7.530 7.444 0.086 RESID 160 (M): N 120.990 120.990 119.416 1.574 RESID 160 (M): HA 3.800 3.800 4.203 -0.403 RESID 160 (M): C 177.400 177.400 178.628 -1.228 RESID 160 (M): CA 60.600 60.600 59.459 1.141 RESID 160 (M): CB 31.800 31.800 32.654 -0.854 RESID 160 (M): H 8.660 8.660 8.214 0.446 RESID 161 (R): N 119.480 119.480 119.598 -0.118 RESID 161 (R): HA 3.800 3.800 3.873 -0.073 RESID 161 (R): C 177.900 177.900 178.324 -0.424 RESID 161 (R): CA 60.600 60.600 59.940 0.660 RESID 161 (R): CB 29.800 29.800 30.350 -0.550 RESID 161 (R): H 9.280 9.280 8.768 0.512 RESID 162 (E): N 118.700 118.700 119.884 -1.184 RESID 162 (E): HA 4.000 4.000 4.047 -0.047 RESID 162 (E): C 179.100 179.100 178.758 0.342 RESID 162 (E): CA 59.800 59.800 59.388 0.412 RESID 162 (E): CB 29.500 29.500 29.275 0.225 RESID 162 (E): H 8.430 8.430 8.404 0.026 RESID 163 (K): N 119.310 119.310 119.401 -0.091 RESID 163 (K): HA 4.210 4.210 4.087 0.123 RESID 163 (K): C 177.900 177.900 179.281 -1.381 RESID 163 (K): CA 58.900 58.900 58.672 0.228 RESID 163 (K): CB 31.100 31.100 31.975 -0.875 RESID 163 (K): H 7.440 7.440 7.667 -0.227 RESID 164 (L): N 117.630 117.630 119.168 -1.538 RESID 164 (L): HA 3.890 3.890 4.005 -0.115 RESID 164 (L): C 178.700 178.700 179.301 -0.601 RESID 164 (L): CA 58.000 58.000 57.808 0.192 RESID 164 (L): CB 41.500 41.500 41.902 -0.402 RESID 164 (L): H 8.180 8.180 7.598 0.582 RESID 165 (Q): N 117.710 117.710 117.814 -0.104 RESID 165 (Q): HA 4.310 4.310 3.996 0.314 RESID 165 (Q): C 179.200 179.200 178.529 0.671 RESID 165 (Q): CA 58.500 58.500 59.153 -0.653 RESID 165 (Q): CB 27.500 27.500 28.620 -1.120 RESID 165 (Q): H 8.730 8.730 8.331 0.399 RESID 166 (R): N 121.410 121.410 121.138 0.272 RESID 166 (R): HA 4.190 4.190 4.073 0.117 RESID 166 (R): C 179.700 179.700 178.477 1.223 RESID 166 (R): CA 59.800 59.800 59.982 -0.182 RESID 166 (R): CB 30.200 30.200 30.312 -0.112 RESID 166 (R): H 8.050 8.050 8.285 -0.235 RESID 167 (V): N 120.950 120.950 118.886 2.064 RESID 167 (V): HA 3.760 3.760 3.789 -0.029 RESID 167 (V): C 179.200 179.200 177.237 1.963 RESID 167 (V): CA 66.400 66.400 65.567 0.833 RESID 167 (V): CB 32.100 32.100 31.889 0.211 RESID 167 (V): H 8.190 8.190 7.691 0.499 RESID 168 (H): N 123.520 123.520 119.393 4.127 RESID 168 (H): HA 3.900 3.900 4.482 -0.583 RESID 168 (H): C 177.100 177.100 177.459 -0.359 RESID 168 (H): CA 61.300 61.300 59.529 1.772 RESID 168 (H): CB 29.900 29.900 30.104 -0.204 RESID 168 (H): H 9.240 9.240 7.957 1.283 RESID 169 (T): N 115.020 115.020 116.266 -1.246 RESID 169 (T): HA 3.860 3.860 4.202 -0.342 RESID 169 (T): C 175.700 175.700 176.447 -0.747 RESID 169 (T): CA 67.200 67.200 67.033 0.167 RESID 169 (T): CB 69.300 69.300 68.694 0.606 RESID 169 (T): H 8.750 8.750 8.606 0.144 RESID 170 (K): N 120.300 120.300 121.561 -1.261 RESID 170 (K): HA 4.000 4.000 3.919 0.081 RESID 170 (K): C 179.300 179.300 178.519 0.781 RESID 170 (K): CA 59.100 59.100 60.243 -1.143 RESID 170 (K): CB 31.800 31.800 32.287 -0.487 RESID 170 (K): H 8.020 8.020 7.986 0.034 RESID 171 (N): N 117.600 117.600 117.569 0.031 RESID 171 (N): HA 4.320 4.320 4.482 -0.162 RESID 171 (N): C 175.400 175.400 178.042 -2.642 RESID 171 (N): CA 57.700 57.700 55.915 1.785 RESID 171 (N): CB 39.700 39.700 38.425 1.275 RESID 171 (N): H 7.810 7.810 7.663 0.147 RESID 172 (Y): N 121.560 121.560 121.735 -0.175 RESID 172 (Y): HA 3.890 3.890 4.275 -0.385 RESID 172 (Y): C 176.900 176.900 177.377 -0.477 RESID 172 (Y): CA 61.500 61.500 61.722 -0.222 RESID 172 (Y): CB 38.920 38.920 38.546 0.374 RESID 172 (Y): H 9.020 9.020 8.254 0.766 RESID 173 (C): N 116.050 116.050 118.379 -2.329 RESID 173 (C): C 177.100 177.100 176.640 0.460 RESID 173 (C): CA 58.400 58.400 60.491 -2.091 RESID 173 (C): CB 38.600 38.600 26.278 12.322 RESID 173 (C): H 8.810 8.810 8.329 0.482 RESID 174 (T): N 117.190 117.190 115.719 1.471 RESID 174 (T): HA 3.880 3.880 4.074 -0.194 RESID 174 (T): C 176.000 176.000 175.882 0.118 RESID 174 (T): CA 66.900 66.900 65.686 1.214 RESID 174 (T): CB 68.500 68.500 68.307 0.193 RESID 174 (T): H 7.720 7.720 7.667 0.053 RESID 175 (L): N 123.110 123.110 121.505 1.605 RESID 175 (L): HA 3.810 3.810 4.097 -0.287 RESID 175 (L): CA 58.000 58.000 57.140 0.860 RESID 175 (L): CB 41.500 41.500 41.830 -0.330 RESID 175 (L): H 7.870 7.870 7.422 0.448 RESID 176 (K): N 117.270 117.270 118.999 -1.729 RESID 176 (K): HA 3.700 3.700 3.976 -0.276 RESID 176 (K): C 179.100 179.100 178.092 1.008 RESID 176 (K): CA 56.700 56.700 58.579 -1.879 RESID 176 (K): CB 29.900 29.900 31.772 -1.872 RESID 176 (K): H 7.900 7.900 7.398 0.502 RESID 177 (K): N 119.290 119.290 120.053 -0.763 RESID 177 (K): HA 4.260 4.260 3.993 0.267 RESID 177 (K): C 178.100 178.100 177.999 0.101 RESID 177 (K): CA 57.800 57.800 58.929 -1.129 RESID 177 (K): CB 31.800 31.800 31.185 0.615 RESID 177 (K): H 7.540 7.540 8.172 -0.632 RESID 178 (K): N 118.910 118.910 119.233 -0.323 RESID 178 (K): HA 4.050 4.050 3.945 0.105 RESID 178 (K): C 178.100 178.100 178.363 -0.263 RESID 178 (K): CA 58.000 58.000 59.212 -1.212 RESID 178 (K): CB 32.200 32.200 32.092 0.108 RESID 178 (K): H 7.630 7.630 7.507 0.123 RESID 179 (E): N 117.950 117.950 118.618 -0.668 RESID 179 (E): HA 4.110 4.110 4.046 0.064 RESID 179 (E): C 176.700 176.700 177.965 -1.265 RESID 179 (E): CA 57.500 57.500 58.886 -1.386 RESID 179 (E): CB 29.600 29.600 29.814 -0.214 RESID 179 (E): H 7.560 7.560 8.353 -0.793 RESID 180 (N): N 116.590 116.590 117.646 -1.056 RESID 180 (N): HA 4.720 4.720 4.946 -0.226 RESID 180 (N): C 175.000 175.000 175.278 -0.278 RESID 180 (N): CA 52.700 52.700 52.311 0.389 RESID 180 (N): CB 38.800 38.800 38.030 0.770 RESID 180 (N): H 7.820 7.820 7.982 -0.162 RESID 181 (S): HA 4.450 4.450 4.378 0.072 RESID 181 (S): CA 60.400 60.400 60.693 -0.293 RESID 181 (S): CB 63.500 63.500 63.105 0.395 RESID 181 (S): H 8.030 8.030 7.884 0.146 RESID 182 (T): N 112.800 112.800 117.361 -4.561 RESID 182 (T): HA 4.380 4.380 4.127 0.253 RESID 182 (T): C 174.300 174.300 174.737 -0.437 RESID 182 (T): CA 61.800 61.800 64.588 -2.788 RESID 182 (T): CB 69.100 69.100 69.000 0.100 RESID 182 (T): H 8.070 8.070 8.013 0.057 RESID 183 (F): N 123.120 123.120 122.470 0.650 RESID 183 (F): HA 4.440 4.440 4.614 -0.174 RESID 183 (F): C 175.100 175.100 174.267 0.833 RESID 183 (F): CA 58.900 58.900 56.956 1.944 RESID 183 (F): CB 40.000 40.000 40.554 -0.554 RESID 183 (F): H 7.900 7.900 7.599 0.301 RESID 184 (T): N 119.330 119.330 123.646 -4.316 RESID 184 (T): HA 4.190 4.190 4.198 -0.008 RESID 184 (T): CA 60.700 60.700 63.530 -2.830 RESID 184 (T): CB 70.700 70.700 69.000 1.700 RESID 184 (T): H 7.810 7.810 8.127 -0.317 RESID 185 (D): N 123.190 123.190 126.067 -2.877 RESID 185 (D): HA 4.410 4.410 4.345 0.065 RESID 185 (D): C 176.900 176.900 174.616 2.284 RESID 185 (D): CA 53.900 53.900 55.436 -1.536 RESID 185 (D): CB 44.000 44.000 41.461 2.539 RESID 185 (D): H 8.000 8.000 8.659 -0.659 RESID 186 (E): HA 4.480 4.480 4.486 -0.006 RESID 186 (E): CA 58.800 58.800 55.438 3.362 RESID 186 (E): CB 28.100 28.100 31.292 -3.192 RESID 189 (K): N 118.150 118.150 119.348 -1.198 RESID 189 (K): HA 4.220 4.220 4.005 0.215 RESID 189 (K): C 177.500 177.500 175.815 1.685 RESID 189 (K): CA 58.000 58.000 56.614 1.386 RESID 189 (K): CB 32.600 32.600 32.604 -0.004 RESID 189 (K): H 8.890 8.890 7.759 1.131 RESID 190 (N): N 116.210 116.210 119.883 -3.673 RESID 190 (N): HA 4.960 4.960 4.486 0.474 RESID 190 (N): C 174.900 174.900 175.039 -0.139 RESID 190 (N): CA 52.900 52.900 55.147 -2.247 RESID 190 (N): CB 38.400 38.400 38.393 0.007 RESID 190 (N): H 8.030 8.030 8.776 -0.746 N HA C CA CB H RESID 26 (G): 0.952 ----- ----- -1.414 ----- -0.271 RESID 27 (L): -2.322 0.291 0.944 -2.240 -0.045 0.223 RESID 28 (T): -2.179 0.229 1.022 -1.970 3.454 0.511 RESID 29 (G): -0.834 ----- 0.470 1.257 ----- 0.402 RESID 30 (A): ----- 0.020 ----- 1.130 1.118 ----- RESID 31 (T): 2.972 -0.178 -0.553 0.812 0.330 -0.078 RESID 32 (K): 0.828 -0.476 -1.651 0.738 0.562 -1.353 RESID 33 (I): -3.713 -0.163 0.878 0.101 1.114 -1.402 RESID 34 (R): -2.053 -0.047 1.065 -0.225 0.326 0.698 RESID 35 (L): -1.753 -0.031 -0.414 0.716 -0.956 0.744 RESID 36 (E): -2.246 0.132 1.251 0.240 -1.360 0.022 RESID 37 (R): 3.039 0.195 -0.921 -1.012 -0.257 -0.082 RESID 38 (S): 1.443 -0.283 1.598 1.627 -0.070 0.196 RESID 39 (A): -0.877 -0.581 -0.109 0.185 -0.544 0.226 RESID 40 (K): 1.899 0.125 -0.076 -1.199 -0.478 0.087 RESID 41 (D): -0.278 -0.007 1.126 0.717 -0.406 0.564 RESID 42 (I): -1.380 -0.007 -0.357 -0.227 0.239 -0.711 RESID 43 (T): 0.054 -0.285 1.400 0.737 -0.779 -0.200 RESID 44 (D): 0.989 0.018 0.875 -0.100 -0.943 1.046 RESID 45 (E): 4.763 0.231 -0.792 -0.747 -0.550 -0.134 RESID 46 (I): 4.158 -0.260 -0.121 1.248 -0.712 1.057 RESID 47 (D): -0.213 0.059 1.108 0.473 -0.770 -0.300 RESID 48 (A): 2.699 0.041 1.002 0.537 -0.687 0.705 RESID 49 (I): 2.951 0.151 0.303 0.832 -0.139 1.424 RESID 50 (K): 0.966 0.301 1.189 0.816 0.163 0.968 RESID 51 (K): 1.673 0.175 0.307 -0.249 -0.934 0.490 RESID 52 (D): 2.753 -0.046 0.832 0.763 0.310 0.160 RESID 53 (A): 0.004 -0.647 0.871 0.543 -1.220 0.682 RESID 54 (A): -1.713 0.169 3.648 0.617 -0.990 -0.307 RESID 55 (L): 0.681 0.162 2.830 2.104 1.468 -0.046 RESID 56 (K): 0.588 0.321 1.105 -0.870 2.953 -0.816 RESID 57 (G): 1.113 ----- 0.691 0.787 ----- -0.335 RESID 58 (V): -1.875 0.280 -2.486 -1.630 0.959 0.303 RESID 59 (N): -0.202 0.146 -0.192 -2.757 0.650 -0.098 RESID 60 (F): 5.680 0.159 2.026 0.109 0.265 0.988 RESID 61 (D): 1.785 0.260 2.570 0.058 0.244 0.184 RESID 62 (A): 1.505 -0.170 2.659 1.299 -1.121 0.474 RESID 63 (F): -2.905 -0.375 -0.080 1.338 -0.895 -0.604 RESID 64 (K): -0.752 0.096 -0.352 -1.291 0.782 -0.231 RESID 65 (D): 1.184 -0.136 -0.083 0.356 -0.442 -0.069 RESID 66 (K): 0.505 0.015 -0.028 -0.098 -0.312 -0.156 RESID 67 (K): -0.297 -0.023 0.535 -0.079 -0.646 0.098 RESID 68 (T): -0.555 -0.197 0.554 0.972 -0.846 -0.184 RESID 69 (G): -3.952 ----- ----- -0.548 ----- -0.195 RESID 70 (S): ----- ----- ----- 1.094 -0.341 ----- RESID 71 (G): 1.147 ----- ----- -1.130 ----- 0.038 RESID 72 (V): 2.037 0.325 -0.124 -0.119 0.365 0.207 RESID 73 (S): 1.907 ----- 1.451 -1.970 1.177 -0.169 RESID 74 (E): -2.610 0.176 ----- -0.303 1.329 0.215 RESID 75 (N): -0.992 0.263 0.053 -1.304 1.022 0.345 RESID 76 (P): ----- -0.033 ----- 0.723 0.483 ----- RESID 77 (F): 0.753 -0.046 -0.368 -0.443 0.653 0.403 RESID 78 (I): 0.812 -0.380 -0.441 -1.331 -0.822 -0.490 RESID 79 (L): -1.302 0.147 -0.062 -0.270 0.395 -0.251 RESID 80 (E): 0.248 -0.365 -0.282 0.180 0.127 -0.342 RESID 81 (A): 1.200 -0.493 0.667 0.913 0.172 0.585 RESID 82 (K): -3.523 -0.247 1.704 1.566 -0.447 0.526 RESID 83 (V): 7.181 -0.333 0.143 3.392 0.354 0.756 RESID 84 (R): 1.700 ----- 1.112 0.022 1.239 1.098 RESID 85 (A): -1.438 -0.225 0.373 -0.173 0.506 0.879 RESID 86 (T): -2.979 -0.220 0.882 0.563 -0.687 0.518 RESID 87 (T): 0.366 -0.052 0.389 -0.086 0.006 -0.075 RESID 88 (V): -1.110 0.278 1.100 -0.757 0.196 -0.185 RESID 89 (A): 2.821 0.234 0.845 -0.151 1.389 0.868 RESID 90 (E): 2.345 -0.299 -1.217 0.373 -1.194 0.183 RESID 91 (K): -1.971 -0.074 0.407 0.938 -0.291 -0.306 RESID 92 (F): 0.086 0.359 -2.026 -1.714 0.114 -0.612 RESID 93 (V): 3.275 -0.381 -0.199 0.690 0.033 0.368 RESID 94 (I): 0.540 0.131 -0.100 0.005 -0.244 0.572 RESID 95 (A): -0.046 -0.016 0.153 0.716 -0.592 -0.301 RESID 96 (I): 0.149 -0.178 -0.471 -0.159 -1.819 0.813 RESID 97 (E): -3.001 -0.128 1.478 -0.518 0.144 0.303 RESID 98 (E): 2.264 -0.119 1.621 0.779 0.536 1.012 RESID 99 (E): -1.194 0.091 0.272 -0.476 0.016 0.675 RESID 100 (A): 1.307 -0.209 -0.739 0.882 -1.665 1.056 RESID 101 (T): -1.928 -0.228 ----- 1.386 0.047 0.224 RESID 102 (K): 3.475 -0.023 ----- 0.769 -0.072 0.400 RESID 103 (L): 0.458 0.142 1.101 -1.189 1.515 -0.251 RESID 104 (K): 5.705 0.011 0.997 3.552 2.224 -0.103 RESID 105 (E): -5.574 0.452 0.945 0.582 0.735 0.404 RESID 106 (T): -5.885 0.512 2.212 -0.621 1.871 -0.781 RESID 107 (G): 4.814 ----- -0.666 1.063 ----- 1.145 RESID 108 (S): 3.389 ----- ----- -1.222 0.838 0.740 RESID 109 (S): ----- 0.043 0.140 0.871 -0.195 ----- RESID 110 (G): -1.325 ----- 0.661 -0.775 ----- -0.013 RESID 111 (E): 0.642 -0.377 -1.207 0.489 -0.321 0.010 RESID 112 (F): -1.027 0.115 0.811 -0.184 -0.860 -0.662 RESID 113 (S): 0.725 0.155 2.111 0.621 -0.101 0.445 RESID 114 (A): 1.223 0.131 1.717 0.089 0.046 -0.046 RESID 115 (M): -0.642 -0.345 0.313 3.324 -1.299 0.059 RESID 116 (Y): -0.907 0.081 -1.225 0.264 -0.291 -0.590 RESID 117 (D): 0.407 -0.301 0.418 0.539 -0.754 0.744 RESID 118 (L): -2.045 0.160 0.408 0.091 1.036 0.323 RESID 119 (M): -0.477 0.147 -0.444 2.664 1.890 0.164 RESID 120 (F): 1.084 -0.204 1.908 -0.196 0.214 1.238 RESID 121 (E): 1.366 -0.169 1.627 0.409 -0.320 0.854 RESID 122 (V): -0.735 0.017 -1.019 -0.676 0.108 0.606 RESID 123 (S): 0.923 0.270 -1.103 1.000 ----- -0.532 RESID 124 (K): -0.488 -0.170 0.076 0.997 -1.640 -0.274 RESID 125 (P): ----- 0.131 ----- -0.453 -0.334 ----- RESID 126 (L): 1.824 -0.166 -1.703 1.204 0.466 -0.871 RESID 127 (Q): 0.493 ----- 2.512 -0.655 0.474 -0.491 RESID 128 (K): 3.238 -0.006 -0.080 0.863 -0.639 0.104 RESID 129 (L): 0.582 -0.348 -0.531 0.888 -0.360 0.151 RESID 130 (G): -6.625 ----- 0.858 0.676 ----- -0.003 RESID 131 (I): 6.186 0.569 -1.478 -2.198 -1.845 -0.940 RESID 132 (Q): 5.965 0.125 0.680 -0.008 -0.033 0.030 RESID 133 (E): 0.066 0.300 -0.842 -1.066 -1.457 0.649 RESID 134 (M): 4.186 0.226 -0.935 -0.965 1.449 -0.592 RESID 135 (T): 3.679 -0.182 -0.355 0.882 -0.216 -0.249 RESID 136 (K): 0.345 -0.243 -0.619 -1.065 -0.112 0.438 RESID 137 (T): -2.554 0.054 0.090 0.655 0.401 -0.186 RESID 138 (V): -1.150 0.079 -0.267 1.023 0.721 -0.229 RESID 139 (S): 0.672 0.423 2.550 0.220 0.018 1.190 RESID 140 (D): 2.794 -0.023 1.722 0.206 -1.347 1.640 RESID 141 (A): -1.178 0.298 0.857 -0.595 0.543 -0.130 RESID 142 (A): 2.153 0.191 -0.143 -1.045 -0.316 0.241 RESID 143 (E): 0.323 -0.358 2.612 1.754 1.111 -0.361 RESID 144 (E): -4.946 -0.177 1.127 -0.037 -0.454 -1.256 RESID 145 (N): 0.026 0.077 13.008 -1.954 3.505 -0.083 RESID 146 (P): ----- 0.231 ----- -1.688 -0.174 ----- RESID 147 (P): ----- 0.187 ----- -0.318 -1.679 ----- RESID 148 (T): -4.582 0.486 0.063 -2.317 0.063 -0.543 RESID 149 (T): 0.690 -0.270 -0.601 0.006 0.978 0.394 RESID 150 (A): 0.802 -0.280 ----- 0.489 -0.020 -0.976 RESID 151 (Q): -1.625 -0.252 0.258 0.964 -0.779 -0.221 RESID 152 (G): 0.114 ----- -0.823 0.592 ----- 0.276 RESID 153 (V): -1.722 -0.248 0.501 2.518 0.497 0.265 RESID 154 (L): -0.171 -0.112 1.327 0.507 0.501 1.241 RESID 155 (E): 1.256 0.041 0.450 -0.528 -0.036 0.371 RESID 156 (I): 2.442 -0.268 0.231 1.892 1.675 0.846 RESID 157 (A): -1.082 -0.002 -0.452 -0.340 0.198 0.421 RESID 158 (K): 0.260 0.019 0.505 -0.433 -0.926 0.034 RESID 159 (K): -0.436 -0.030 0.612 0.661 -1.107 0.086 RESID 160 (M): 1.574 -0.403 -1.228 1.141 -0.854 0.446 RESID 161 (R): -0.118 -0.073 -0.424 0.660 -0.550 0.512 RESID 162 (E): -1.184 -0.047 0.342 0.412 0.225 0.026 RESID 163 (K): -0.091 0.123 -1.381 0.228 -0.875 -0.227 RESID 164 (L): -1.538 -0.115 -0.601 0.192 -0.402 0.582 RESID 165 (Q): -0.104 0.314 0.671 -0.653 -1.120 0.399 RESID 166 (R): 0.272 0.117 1.223 -0.182 -0.112 -0.235 RESID 167 (V): 2.064 -0.029 1.963 0.833 0.211 0.499 RESID 168 (H): 4.127 -0.583 -0.359 1.772 -0.204 1.283 RESID 169 (T): -1.246 -0.342 -0.747 0.167 0.606 0.144 RESID 170 (K): -1.261 0.081 0.781 -1.143 -0.487 0.034 RESID 171 (N): 0.031 -0.162 -2.642 1.785 1.275 0.147 RESID 172 (Y): -0.175 -0.385 -0.477 -0.222 0.374 0.766 RESID 173 (C): -2.329 ----- 0.460 -2.091 12.322 0.482 RESID 174 (T): 1.471 -0.194 0.118 1.214 0.193 0.053 RESID 175 (L): 1.605 -0.287 ----- 0.860 -0.330 0.448 RESID 176 (K): -1.729 -0.276 1.008 -1.879 -1.872 0.502 RESID 177 (K): -0.763 0.267 0.101 -1.129 0.615 -0.632 RESID 178 (K): -0.323 0.105 -0.263 -1.212 0.108 0.123 RESID 179 (E): -0.668 0.064 -1.265 -1.386 -0.214 -0.793 RESID 180 (N): -1.056 -0.226 -0.278 0.389 0.770 -0.162 RESID 181 (S): ----- 0.072 ----- -0.293 0.395 0.146 RESID 182 (T): -4.561 0.253 -0.437 -2.788 0.100 0.057 RESID 183 (F): 0.650 -0.174 0.833 1.944 -0.554 0.301 RESID 184 (T): -4.316 -0.008 ----- -2.830 1.700 -0.317 RESID 185 (D): -2.877 0.065 2.284 -1.536 2.539 -0.659 RESID 186 (E): ----- -0.006 ----- 3.362 -3.192 ----- RESID 189 (K): -1.198 0.215 1.685 1.386 -0.004 1.131 RESID 190 (N): -3.673 0.474 -0.139 -2.247 0.007 -0.746 DATA CS_STAT_INFO N RMS: 2.377 ppm Count: 155 Average Difference: -0.136 +/- 2.381 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 165 Average Difference: 0.024 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.571 ppm Count: 145 Average Difference: -0.437 +/- 1.514 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 164 Average Difference: -0.104 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.398 ppm Count: 154 Average Difference: -0.109 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 156 Average Difference: -0.150 +/- 0.569 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 25 (A): N 125.000 125.000 128.715 -3.715 RESID 25 (A): HA 4.370 4.370 4.468 -0.098 RESID 25 (A): CA 52.300 52.300 52.705 -0.404 RESID 25 (A): CB 19.700 19.700 19.634 0.066 RESID 25 (A): H 8.690 8.690 8.417 0.273 RESID 26 (G): N 106.920 106.920 110.069 -3.149 RESID 26 (G): CA 44.000 44.000 46.276 -2.276 RESID 26 (G): H 7.940 7.940 8.660 -0.720 RESID 27 (L): N 119.140 119.140 122.053 -2.913 RESID 27 (L): HA 4.410 4.410 4.012 0.398 RESID 27 (L): C 177.100 177.100 175.243 1.857 RESID 27 (L): CA 54.400 54.400 56.091 -1.691 RESID 27 (L): CB 42.100 42.100 41.106 0.994 RESID 27 (L): H 8.210 8.210 8.259 -0.049 RESID 28 (T): N 112.940 112.940 119.252 -6.312 RESID 28 (T): HA 4.650 4.650 4.431 0.219 RESID 28 (T): C 175.500 175.500 173.581 1.919 RESID 28 (T): CA 60.100 60.100 61.658 -1.558 RESID 28 (T): CB 72.600 72.600 69.683 2.917 RESID 28 (T): H 9.220 9.220 8.063 1.157 RESID 29 (G): N 108.230 108.230 110.544 -2.314 RESID 29 (G): C 174.800 174.800 174.752 0.048 RESID 29 (G): CA 46.000 46.000 45.133 0.867 RESID 29 (G): H 8.520 8.520 8.463 0.057 RESID 30 (A): HA 4.040 4.040 3.848 0.192 RESID 30 (A): CA 54.800 54.800 54.022 0.778 RESID 30 (A): CB 18.200 18.200 17.182 1.018 RESID 31 (T): N 116.970 116.970 113.816 3.154 RESID 31 (T): HA 3.740 3.740 3.896 -0.156 RESID 31 (T): C 175.300 175.300 175.909 -0.609 RESID 31 (T): CA 67.000 67.000 66.223 0.777 RESID 31 (T): CB 68.700 68.700 68.777 -0.077 RESID 31 (T): H 8.110 8.110 8.034 0.076 RESID 32 (K): N 120.540 120.540 121.822 -1.282 RESID 32 (K): HA 3.590 3.590 4.104 -0.514 RESID 32 (K): C 176.900 176.900 178.904 -2.004 RESID 32 (K): CA 59.800 59.800 59.423 0.377 RESID 32 (K): CB 32.400 32.400 31.865 0.535 RESID 32 (K): H 6.860 6.860 8.356 -1.496 RESID 33 (I): N 115.940 115.940 118.248 -2.308 RESID 33 (I): HA 3.710 3.710 3.753 -0.043 RESID 33 (I): C 179.000 179.000 178.166 0.834 RESID 33 (I): CA 64.000 64.000 64.116 -0.116 RESID 33 (I): CB 38.000 38.000 37.430 0.570 RESID 33 (I): H 7.380 7.380 7.967 -0.587 RESID 34 (R): N 118.350 118.350 121.049 -2.699 RESID 34 (R): HA 4.040 4.040 4.095 -0.055 RESID 34 (R): C 180.000 180.000 178.665 1.335 RESID 34 (R): CA 59.400 59.400 59.817 -0.417 RESID 34 (R): CB 30.300 30.300 30.180 0.120 RESID 34 (R): H 8.250 8.250 7.625 0.625 RESID 35 (L): N 117.420 117.420 119.708 -2.288 RESID 35 (L): HA 4.170 4.170 4.282 -0.112 RESID 35 (L): C 179.000 179.000 179.708 -0.708 RESID 35 (L): CA 58.000 58.000 57.684 0.316 RESID 35 (L): CB 40.800 40.800 41.844 -1.044 RESID 35 (L): H 8.340 8.340 8.257 0.083 RESID 36 (E): N 117.890 117.890 119.539 -1.649 RESID 36 (E): HA 4.020 4.020 4.085 -0.065 RESID 36 (E): C 180.100 180.100 179.447 0.653 RESID 36 (E): CA 60.200 60.200 59.600 0.600 RESID 36 (E): CB 28.300 28.300 29.107 -0.807 RESID 36 (E): H 8.610 8.610 7.907 0.703 RESID 37 (R): N 121.100 121.100 118.544 2.556 RESID 37 (R): HA 4.240 4.240 4.107 0.133 RESID 37 (R): C 178.100 178.100 178.984 -0.884 RESID 37 (R): CA 58.500 58.500 58.580 -0.079 RESID 37 (R): CB 30.200 30.200 29.915 0.285 RESID 37 (R): H 7.980 7.980 8.070 -0.090 RESID 38 (S): N 115.420 115.420 115.072 0.348 RESID 38 (S): HA 4.380 4.380 4.515 -0.135 RESID 38 (S): C 177.300 177.300 176.207 1.093 RESID 38 (S): CA 62.200 62.200 60.999 1.201 RESID 38 (S): CB 63.200 63.200 62.709 0.491 RESID 38 (S): H 8.230 8.230 8.325 -0.095 RESID 39 (A): N 123.970 123.970 124.654 -0.684 RESID 39 (A): HA 3.630 3.630 3.968 -0.338 RESID 39 (A): C 179.500 179.500 179.929 -0.429 RESID 39 (A): CA 54.700 54.700 54.375 0.325 RESID 39 (A): CB 18.000 18.000 18.345 -0.345 RESID 39 (A): H 8.280 8.280 8.169 0.111 RESID 40 (K): N 121.690 121.690 119.582 2.108 RESID 40 (K): HA 4.090 4.090 4.033 0.057 RESID 40 (K): C 178.000 178.000 177.974 0.026 RESID 40 (K): CA 58.400 58.400 58.919 -0.519 RESID 40 (K): CB 31.800 31.800 32.154 -0.354 RESID 40 (K): H 7.930 7.930 8.302 -0.372 RESID 41 (D): N 118.730 118.730 118.942 -0.212 RESID 41 (D): HA 4.360 4.360 4.485 -0.125 RESID 41 (D): C 179.900 179.900 178.408 1.492 RESID 41 (D): CA 57.700 57.700 56.780 0.920 RESID 41 (D): CB 39.600 39.600 40.445 -0.845 RESID 41 (D): H 8.320 8.320 7.639 0.681 RESID 42 (I): N 118.180 118.180 119.834 -1.654 RESID 42 (I): HA 3.690 3.690 3.711 -0.021 RESID 42 (I): C 177.400 177.400 177.824 -0.424 RESID 42 (I): CA 65.200 65.200 65.398 -0.198 RESID 42 (I): CB 37.900 37.900 37.786 0.114 RESID 42 (I): H 7.420 7.420 7.612 -0.192 RESID 43 (T): N 113.360 113.360 112.398 0.962 RESID 43 (T): HA 3.770 3.770 4.037 -0.267 RESID 43 (T): C 177.800 177.800 176.279 1.521 RESID 43 (T): CA 66.400 66.400 65.910 0.490 RESID 43 (T): CB 67.400 67.400 68.368 -0.968 RESID 43 (T): H 7.610 7.610 7.607 0.003 RESID 44 (D): N 123.650 123.650 122.316 1.334 RESID 44 (D): HA 4.410 4.410 4.330 0.080 RESID 44 (D): C 179.200 179.200 178.220 0.980 RESID 44 (D): CA 57.200 57.200 57.652 -0.452 RESID 44 (D): CB 39.600 39.600 40.910 -1.310 RESID 44 (D): H 9.260 9.260 7.942 1.318 RESID 45 (E): N 123.560 123.560 119.676 3.884 RESID 45 (E): HA 4.370 4.370 4.152 0.218 RESID 45 (E): C 178.500 178.500 179.092 -0.592 RESID 45 (E): CA 58.200 58.200 58.940 -0.740 RESID 45 (E): CB 29.200 29.200 29.642 -0.442 RESID 45 (E): H 7.750 7.750 7.906 -0.156 RESID 46 (I): N 119.940 119.940 114.602 5.338 RESID 46 (I): HA 3.620 3.620 3.871 -0.251 RESID 46 (I): C 177.600 177.600 177.997 -0.397 RESID 46 (I): CA 65.600 65.600 64.087 1.513 RESID 46 (I): CB 37.000 37.000 37.602 -0.603 RESID 46 (I): H 8.360 8.360 7.352 1.008 RESID 47 (D): N 120.730 120.730 122.097 -1.367 RESID 47 (D): HA 4.400 4.400 4.361 0.039 RESID 47 (D): C 178.900 178.900 177.643 1.257 RESID 47 (D): CA 57.500 57.500 57.008 0.492 RESID 47 (D): CB 39.900 39.900 40.493 -0.593 RESID 47 (D): H 8.280 8.280 8.404 -0.124 RESID 48 (A): N 123.870 123.870 120.853 3.017 RESID 48 (A): HA 4.120 4.120 4.009 0.111 RESID 48 (A): C 180.400 180.400 179.490 0.910 RESID 48 (A): CA 55.500 55.500 54.790 0.710 RESID 48 (A): CB 17.800 17.800 18.493 -0.693 RESID 48 (A): H 7.880 7.880 7.442 0.438 RESID 49 (I): N 121.970 121.970 118.084 3.886 RESID 49 (I): HA 3.730 3.730 3.661 0.069 RESID 49 (I): C 178.400 178.400 177.881 0.519 RESID 49 (I): CA 65.900 65.900 65.101 0.799 RESID 49 (I): CB 37.500 37.500 37.715 -0.215 RESID 49 (I): H 8.710 8.710 7.621 1.089 RESID 50 (K): N 119.820 119.820 120.069 -0.249 RESID 50 (K): HA 3.880 3.880 3.562 0.318 RESID 50 (K): C 179.900 179.900 179.082 0.818 RESID 50 (K): CA 60.400 60.400 59.722 0.678 RESID 50 (K): CB 31.900 31.900 31.836 0.064 RESID 50 (K): H 8.540 8.540 7.869 0.671 RESID 51 (K): N 121.960 121.960 118.096 3.864 RESID 51 (K): HA 4.090 4.090 4.024 0.066 RESID 51 (K): C 179.200 179.200 179.043 0.157 RESID 51 (K): CA 59.300 59.300 58.539 0.761 RESID 51 (K): CB 31.400 31.400 31.852 -0.452 RESID 51 (K): H 8.070 8.070 7.373 0.697 RESID 52 (D): N 121.710 121.710 119.600 2.110 RESID 52 (D): HA 4.470 4.470 4.421 0.049 RESID 52 (D): C 178.500 178.500 178.196 0.304 RESID 52 (D): CA 57.000 57.000 56.986 0.014 RESID 52 (D): CB 41.000 41.000 40.935 0.065 RESID 52 (D): H 8.340 8.340 7.870 0.470 RESID 53 (A): N 121.990 121.990 121.198 0.792 RESID 53 (A): HA 3.340 3.340 3.698 -0.358 RESID 53 (A): C 179.500 179.500 179.120 0.380 RESID 53 (A): CA 55.100 55.100 54.843 0.257 RESID 53 (A): CB 18.100 18.100 18.152 -0.052 RESID 53 (A): H 8.800 8.800 8.335 0.465 RESID 54 (A): N 119.970 119.970 120.076 -0.106 RESID 54 (A): HA 4.150 4.150 4.068 0.082 RESID 54 (A): C 181.600 181.600 179.174 2.426 RESID 54 (A): CA 54.700 54.700 54.342 0.358 RESID 54 (A): CB 17.800 17.800 18.040 -0.240 RESID 54 (A): H 7.730 7.730 7.456 0.274 RESID 55 (L): N 119.660 119.660 117.615 2.045 RESID 55 (L): HA 4.140 4.140 3.961 0.179 RESID 55 (L): C 179.100 179.100 178.590 0.510 RESID 55 (L): CA 57.000 57.000 57.024 -0.024 RESID 55 (L): CB 41.900 41.900 41.760 0.140 RESID 55 (L): H 7.660 7.660 7.440 0.220 RESID 56 (K): N 117.160 117.160 117.350 -0.190 RESID 56 (K): HA 4.210 4.210 4.289 -0.079 RESID 56 (K): C 176.600 176.600 177.158 -0.558 RESID 56 (K): CA 56.100 56.100 56.229 -0.129 RESID 56 (K): CB 33.200 33.200 33.308 -0.108 RESID 56 (K): H 7.610 7.610 7.502 0.108 RESID 57 (G): N 108.680 108.680 108.027 0.653 RESID 57 (G): C 174.400 174.400 174.630 -0.230 RESID 57 (G): CA 46.200 46.200 44.828 1.372 RESID 57 (G): H 7.710 7.710 8.444 -0.734 RESID 58 (V): N 121.000 121.000 121.607 -0.607 RESID 58 (V): HA 3.900 3.900 4.010 -0.110 RESID 58 (V): C 174.200 174.200 175.498 -1.298 RESID 58 (V): CA 61.500 61.500 60.739 0.761 RESID 58 (V): CB 32.800 32.800 29.045 3.755 RESID 58 (V): H 7.990 7.990 7.917 0.073 RESID 59 (N): N 124.960 124.960 119.476 5.484 RESID 59 (N): HA 4.670 4.670 4.364 0.306 RESID 59 (N): C 175.700 175.700 173.827 1.873 RESID 59 (N): CA 51.600 51.600 55.103 -3.503 RESID 59 (N): CB 39.100 39.100 38.436 0.664 RESID 59 (N): H 8.460 8.460 7.894 0.566 RESID 60 (F): N 124.460 124.460 116.323 8.137 RESID 60 (F): HA 4.140 4.140 4.465 -0.325 RESID 60 (F): C 177.000 177.000 174.080 2.920 RESID 60 (F): CA 60.400 60.400 59.220 1.180 RESID 60 (F): CB 39.200 39.200 39.924 -0.724 RESID 60 (F): H 8.780 8.780 8.289 0.491 RESID 61 (D): N 119.270 119.270 121.126 -1.856 RESID 61 (D): HA 4.490 4.490 4.684 -0.194 RESID 61 (D): C 177.000 177.000 176.107 0.893 RESID 61 (D): CA 55.500 55.500 54.672 0.828 RESID 61 (D): CB 40.000 40.000 41.075 -1.075 RESID 61 (D): H 8.400 8.400 8.443 -0.043 RESID 62 (A): N 122.020 122.020 123.075 -1.055 RESID 62 (A): HA 4.200 4.200 4.242 -0.042 RESID 62 (A): C 178.300 178.300 176.364 1.936 RESID 62 (A): CA 52.900 52.900 52.209 0.692 RESID 62 (A): CB 18.500 18.500 16.899 1.601 RESID 62 (A): H 7.740 7.740 7.748 -0.008 RESID 63 (F): N 116.940 116.940 120.560 -3.620 RESID 63 (F): HA 4.380 4.380 4.492 -0.112 RESID 63 (F): C 176.100 176.100 176.087 0.013 RESID 63 (F): CA 58.300 58.300 57.853 0.447 RESID 63 (F): CB 38.800 38.800 39.483 -0.683 RESID 63 (F): H 7.730 7.730 8.542 -0.812 RESID 64 (K): N 119.840 119.840 124.729 -4.889 RESID 64 (K): HA 4.220 4.220 4.320 -0.100 RESID 64 (K): C 176.100 176.100 176.465 -0.365 RESID 64 (K): CA 56.600 56.600 56.123 0.477 RESID 64 (K): CB 32.900 32.900 32.782 0.118 RESID 64 (K): H 7.650 7.650 8.737 -1.087 RESID 65 (D): N 120.770 120.770 119.418 1.352 RESID 65 (D): HA 4.570 4.570 4.247 0.323 RESID 65 (D): C 176.100 176.100 175.848 0.252 RESID 65 (D): CA 54.200 54.200 56.484 -2.284 RESID 65 (D): CB 40.900 40.900 40.426 0.474 RESID 65 (D): H 8.030 8.030 8.366 -0.336 RESID 66 (K): N 122.070 122.070 122.622 -0.552 RESID 66 (K): HA 4.280 4.280 4.216 0.064 RESID 66 (K): C 176.800 176.800 176.941 -0.141 RESID 66 (K): CA 56.500 56.500 56.937 -0.437 RESID 66 (K): CB 32.800 32.800 32.438 0.361 RESID 66 (K): H 8.180 8.180 8.241 -0.061 RESID 67 (K): N 122.170 122.170 123.052 -0.882 RESID 67 (K): HA 4.350 4.350 4.259 0.091 RESID 67 (K): C 177.000 177.000 175.890 1.110 RESID 67 (K): CA 56.600 56.600 56.325 0.275 RESID 67 (K): CB 32.800 32.800 32.502 0.298 RESID 67 (K): H 8.460 8.460 8.424 0.036 RESID 68 (T): N 114.390 114.390 114.697 -0.307 RESID 68 (T): HA 4.330 4.330 4.039 0.291 RESID 68 (T): C 175.200 175.200 174.364 0.836 RESID 68 (T): CA 62.000 62.000 62.888 -0.888 RESID 68 (T): CB 69.900 69.900 68.485 1.415 RESID 68 (T): H 8.120 8.120 7.687 0.433 RESID 69 (G): N 111.200 111.200 114.559 -3.359 RESID 69 (G): CA 45.200 45.200 45.155 0.045 RESID 69 (G): H 8.450 8.450 8.345 0.105 RESID 70 (S): CA 58.400 58.400 57.479 0.921 RESID 70 (S): CB 64.000 64.000 64.091 -0.091 RESID 71 (G): N 111.200 111.200 108.599 2.601 RESID 71 (G): CA 45.000 45.000 45.485 -0.485 RESID 71 (G): H 8.580 8.580 8.536 0.044 RESID 72 (V): N 118.910 118.910 117.184 1.726 RESID 72 (V): HA 4.130 4.130 3.529 0.601 RESID 72 (V): C 176.100 176.100 177.018 -0.918 RESID 72 (V): CA 62.100 62.100 65.576 -3.476 RESID 72 (V): CB 32.500 32.500 30.983 1.517 RESID 72 (V): H 7.860 7.860 8.507 -0.647 RESID 73 (S): N 118.500 118.500 116.632 1.868 RESID 73 (S): C 176.100 176.100 175.686 0.414 RESID 73 (S): CA 58.300 58.300 60.547 -2.247 RESID 73 (S): CB 63.800 63.800 63.337 0.463 RESID 73 (S): H 8.300 8.300 8.424 -0.124 RESID 74 (E): N 122.560 122.560 119.511 3.049 RESID 74 (E): HA 4.270 4.270 4.371 -0.101 RESID 74 (E): CA 55.700 55.700 57.024 -1.324 RESID 74 (E): CB 30.500 30.500 31.318 -0.818 RESID 74 (E): H 8.360 8.360 7.719 0.641 RESID 75 (N): N 122.830 122.830 114.117 8.713 RESID 75 (N): HA 4.820 4.820 5.009 -0.189 RESID 75 (N): C 174.800 174.800 173.022 1.778 RESID 75 (N): CA 51.400 51.400 52.763 -1.363 RESID 75 (N): CB 39.200 39.200 40.670 -1.470 RESID 75 (N): H 8.450 8.450 7.889 0.561 RESID 76 (P): HA 4.180 4.180 4.547 -0.367 RESID 76 (P): CA 65.200 65.200 64.299 0.901 RESID 76 (P): CB 32.000 32.000 32.107 -0.107 RESID 77 (F): N 118.060 118.060 120.546 -2.486 RESID 77 (F): HA 4.270 4.270 4.222 0.048 RESID 77 (F): C 177.500 177.500 177.004 0.496 RESID 77 (F): CA 61.500 61.500 61.638 -0.138 RESID 77 (F): CB 39.400 39.400 39.257 0.143 RESID 77 (F): H 8.430 8.430 8.127 0.303 RESID 78 (I): N 119.350 119.350 118.314 1.036 RESID 78 (I): HA 3.500 3.500 3.803 -0.303 RESID 78 (I): C 177.400 177.400 177.540 -0.140 RESID 78 (I): CA 63.500 63.500 64.216 -0.716 RESID 78 (I): CB 37.000 37.000 37.633 -0.633 RESID 78 (I): H 7.540 7.540 8.062 -0.522 RESID 79 (L): N 118.450 118.450 119.936 -1.486 RESID 79 (L): HA 4.150 4.150 4.038 0.112 RESID 79 (L): C 179.200 179.200 178.841 0.359 RESID 79 (L): CA 57.800 57.800 58.141 -0.341 RESID 79 (L): CB 41.100 41.100 41.435 -0.335 RESID 79 (L): H 7.260 7.260 7.502 -0.242 RESID 80 (E): N 117.980 117.980 118.153 -0.173 RESID 80 (E): HA 3.650 3.650 3.908 -0.258 RESID 80 (E): C 178.700 178.700 178.809 -0.109 RESID 80 (E): CA 59.300 59.300 59.005 0.295 RESID 80 (E): CB 29.500 29.500 29.207 0.293 RESID 80 (E): H 7.890 7.890 7.928 -0.038 RESID 81 (A): N 122.040 122.040 121.504 0.536 RESID 81 (A): HA 3.800 3.800 3.980 -0.180 RESID 81 (A): C 179.500 179.500 179.039 0.461 RESID 81 (A): CA 55.200 55.200 54.887 0.313 RESID 81 (A): CB 18.800 18.800 18.229 0.571 RESID 81 (A): H 8.400 8.400 7.817 0.583 RESID 82 (K): N 116.000 116.000 118.485 -2.485 RESID 82 (K): HA 3.850 3.850 4.079 -0.229 RESID 82 (K): C 180.300 180.300 178.531 1.769 RESID 82 (K): CA 61.100 61.100 59.205 1.895 RESID 82 (K): CB 32.200 32.200 32.317 -0.117 RESID 82 (K): H 8.000 8.000 7.478 0.522 RESID 83 (V): N 122.920 122.920 118.680 4.240 RESID 83 (V): HA 3.330 3.330 3.683 -0.353 RESID 83 (V): C 178.300 178.300 178.276 0.024 RESID 83 (V): CA 67.900 67.900 65.942 1.958 RESID 83 (V): CB 31.200 31.200 31.240 -0.040 RESID 83 (V): H 8.110 8.110 7.154 0.956 RESID 84 (R): N 121.770 121.770 120.496 1.274 RESID 84 (R): C 179.500 179.500 178.517 0.983 RESID 84 (R): CA 59.200 59.200 59.355 -0.155 RESID 84 (R): CB 30.800 30.800 30.055 0.745 RESID 84 (R): H 8.710 8.710 7.495 1.215 RESID 85 (A): N 119.450 119.450 120.492 -1.042 RESID 85 (A): HA 3.890 3.890 4.070 -0.180 RESID 85 (A): C 179.500 179.500 178.970 0.530 RESID 85 (A): CA 55.000 55.000 55.219 -0.219 RESID 85 (A): CB 19.000 19.000 18.569 0.431 RESID 85 (A): H 8.700 8.700 7.854 0.846 RESID 86 (T): N 106.650 106.650 110.142 -3.492 RESID 86 (T): HA 3.970 3.970 4.064 -0.094 RESID 86 (T): C 177.700 177.700 176.652 1.048 RESID 86 (T): CA 66.000 66.000 65.428 0.572 RESID 86 (T): CB 68.200 68.200 68.561 -0.361 RESID 86 (T): H 8.150 8.150 7.760 0.390 RESID 87 (T): N 120.430 120.430 119.345 1.085 RESID 87 (T): HA 4.050 4.050 4.210 -0.160 RESID 87 (T): C 176.800 176.800 176.357 0.443 RESID 87 (T): CA 67.300 67.300 67.051 0.249 RESID 87 (T): CB 68.600 68.600 68.606 -0.006 RESID 87 (T): H 7.920 7.920 7.697 0.223 RESID 88 (V): N 119.230 119.230 121.021 -1.791 RESID 88 (V): HA 3.980 3.980 3.822 0.158 RESID 88 (V): C 178.500 178.500 177.436 1.064 RESID 88 (V): CA 65.600 65.600 65.848 -0.248 RESID 88 (V): CB 31.700 31.700 31.195 0.505 RESID 88 (V): H 7.380 7.380 7.471 -0.091 RESID 89 (A): N 124.260 124.260 121.712 2.548 RESID 89 (A): HA 4.250 4.250 4.001 0.249 RESID 89 (A): C 179.900 179.900 179.439 0.461 RESID 89 (A): CA 54.900 54.900 55.510 -0.610 RESID 89 (A): CB 19.500 19.500 18.123 1.377 RESID 89 (A): H 8.390 8.390 7.947 0.443 RESID 90 (E): N 120.180 120.180 117.485 2.695 RESID 90 (E): HA 3.720 3.720 3.908 -0.188 RESID 90 (E): C 177.600 177.600 178.692 -1.092 RESID 90 (E): CA 59.900 59.900 59.231 0.669 RESID 90 (E): CB 28.300 28.300 28.984 -0.684 RESID 90 (E): H 8.520 8.520 8.121 0.399 RESID 91 (K): N 116.340 116.340 119.557 -3.217 RESID 91 (K): HA 3.960 3.960 3.993 -0.033 RESID 91 (K): C 179.200 179.200 179.114 0.086 RESID 91 (K): CA 59.800 59.800 58.908 0.892 RESID 91 (K): CB 32.000 32.000 32.189 -0.189 RESID 91 (K): H 7.210 7.210 7.315 -0.105 RESID 92 (F): N 120.990 120.990 120.100 0.890 RESID 92 (F): HA 4.510 4.510 4.190 0.320 RESID 92 (F): C 175.100 175.100 176.884 -1.784 RESID 92 (F): CA 59.800 59.800 61.387 -1.587 RESID 92 (F): CB 39.200 39.200 39.198 0.002 RESID 92 (F): H 7.180 7.180 7.894 -0.714 RESID 93 (V): N 120.330 120.330 118.551 1.779 RESID 93 (V): HA 3.090 3.090 3.582 -0.492 RESID 93 (V): C 177.500 177.500 177.896 -0.396 RESID 93 (V): CA 66.900 66.900 66.245 0.655 RESID 93 (V): CB 31.400 31.400 31.211 0.189 RESID 93 (V): H 7.930 7.930 7.261 0.669 RESID 94 (I): N 120.410 120.410 118.731 1.679 RESID 94 (I): HA 3.830 3.830 3.649 0.181 RESID 94 (I): C 177.700 177.700 178.008 -0.308 RESID 94 (I): CA 65.000 65.000 65.026 -0.026 RESID 94 (I): CB 37.300 37.300 37.136 0.164 RESID 94 (I): H 8.180 8.180 7.444 0.736 RESID 95 (A): N 122.440 122.440 122.130 0.310 RESID 95 (A): HA 3.960 3.960 3.956 0.004 RESID 95 (A): C 179.600 179.600 179.434 0.166 RESID 95 (A): CA 55.900 55.900 55.086 0.814 RESID 95 (A): CB 17.200 17.200 17.701 -0.501 RESID 95 (A): H 7.340 7.340 7.390 -0.050 RESID 96 (I): N 119.330 119.330 119.069 0.261 RESID 96 (I): HA 3.440 3.440 3.580 -0.140 RESID 96 (I): C 177.400 177.400 177.905 -0.505 RESID 96 (I): CA 62.800 62.800 63.114 -0.314 RESID 96 (I): CB 34.400 34.400 36.353 -1.953 RESID 96 (I): H 7.820 7.820 7.376 0.444 RESID 97 (E): N 118.440 118.440 120.807 -2.367 RESID 97 (E): HA 3.690 3.690 3.808 -0.118 RESID 97 (E): C 180.500 180.500 178.675 1.825 RESID 97 (E): CA 59.700 59.700 59.783 -0.083 RESID 97 (E): CB 29.700 29.700 29.504 0.196 RESID 97 (E): H 8.380 8.380 7.703 0.677 RESID 98 (E): N 120.470 120.470 120.233 0.237 RESID 98 (E): HA 3.940 3.940 3.996 -0.056 RESID 98 (E): C 180.600 180.600 178.997 1.603 RESID 98 (E): CA 59.700 59.700 59.137 0.563 RESID 98 (E): CB 30.200 30.200 29.319 0.881 RESID 98 (E): H 8.800 8.800 7.987 0.813 RESID 99 (E): N 119.230 119.230 118.596 0.634 RESID 99 (E): HA 4.140 4.140 4.006 0.134 RESID 99 (E): C 178.900 178.900 179.066 -0.166 RESID 99 (E): CA 58.600 58.600 59.026 -0.426 RESID 99 (E): CB 29.300 29.300 29.188 0.112 RESID 99 (E): H 8.840 8.840 8.129 0.711 RESID 100 (A): N 121.950 121.950 121.690 0.260 RESID 100 (A): HA 4.000 4.000 4.196 -0.196 RESID 100 (A): C 179.000 179.000 179.628 -0.628 RESID 100 (A): CA 56.300 56.300 55.053 1.247 RESID 100 (A): CB 16.800 16.800 18.296 -1.496 RESID 100 (A): H 9.400 9.400 7.756 1.644 RESID 101 (T): N 111.820 111.820 114.969 -3.149 RESID 101 (T): HA 3.750 3.750 3.972 -0.222 RESID 101 (T): CA 67.500 67.500 66.265 1.235 RESID 101 (T): CB 68.600 68.600 68.734 -0.134 RESID 101 (T): H 7.770 7.770 7.804 -0.034 RESID 102 (K): N 122.940 122.940 120.425 2.515 RESID 102 (K): HA 4.090 4.090 4.198 -0.108 RESID 102 (K): CA 59.200 59.200 58.443 0.757 RESID 102 (K): CB 32.500 32.500 32.417 0.083 RESID 102 (K): H 7.870 7.870 7.861 0.009 RESID 103 (L): N 117.690 117.690 118.158 -0.468 RESID 103 (L): HA 4.490 4.490 4.430 0.060 RESID 103 (L): C 178.140 178.140 176.295 1.845 RESID 103 (L): CA 54.000 54.000 53.773 0.227 RESID 103 (L): CB 43.100 43.100 42.721 0.379 RESID 103 (L): H 7.550 7.550 7.757 -0.207 RESID 104 (K): N 122.210 122.210 120.505 1.705 RESID 104 (K): HA 3.930 3.930 4.191 -0.261 RESID 104 (K): C 178.000 178.000 176.416 1.584 RESID 104 (K): CA 61.300 61.300 57.792 3.508 RESID 104 (K): CB 32.800 32.800 31.495 1.305 RESID 104 (K): H 7.500 7.500 7.402 0.098 RESID 105 (E): N 114.920 114.920 123.500 -8.580 RESID 105 (E): HA 4.560 4.560 4.372 0.188 RESID 105 (E): C 177.900 177.900 177.435 0.465 RESID 105 (E): CA 57.660 57.660 57.632 0.028 RESID 105 (E): CB 30.400 30.400 30.309 0.091 RESID 105 (E): H 8.780 8.780 8.785 -0.005 RESID 106 (T): N 107.260 107.260 113.671 -6.411 RESID 106 (T): HA 4.550 4.550 4.205 0.345 RESID 106 (T): C 176.300 176.300 176.237 0.063 RESID 106 (T): CA 61.900 61.900 63.119 -1.219 RESID 106 (T): CB 70.400 70.400 69.330 1.070 RESID 106 (T): H 7.570 7.570 8.015 -0.445 RESID 107 (G): N 112.110 112.110 110.225 1.885 RESID 107 (G): C 172.800 172.800 173.346 -0.546 RESID 107 (G): CA 45.400 45.400 45.199 0.201 RESID 107 (G): H 9.000 9.000 7.681 1.319 RESID 108 (S): N 119.030 119.030 114.829 4.201 RESID 108 (S): CA 56.300 56.300 58.243 -1.943 RESID 108 (S): CB 66.300 66.300 63.382 2.918 RESID 108 (S): H 8.950 8.950 8.714 0.236 RESID 109 (S): HA 4.480 4.480 4.797 -0.317 RESID 109 (S): C 177.000 177.000 176.388 0.612 RESID 109 (S): CA 61.600 61.600 58.852 2.748 RESID 109 (S): CB 62.900 62.900 63.273 -0.373 RESID 110 (G): N 108.100 108.100 111.049 -2.949 RESID 110 (G): C 177.100 177.100 175.738 1.362 RESID 110 (G): CA 46.200 46.200 46.618 -0.418 RESID 110 (G): H 8.480 8.480 8.761 -0.281 RESID 111 (E): N 123.040 123.040 121.883 1.157 RESID 111 (E): HA 3.690 3.690 3.996 -0.306 RESID 111 (E): C 177.700 177.700 178.919 -1.219 RESID 111 (E): CA 59.500 59.500 58.645 0.855 RESID 111 (E): CB 28.700 28.700 29.477 -0.777 RESID 111 (E): H 7.560 7.560 7.862 -0.302 RESID 112 (F): N 118.270 118.270 119.070 -0.800 RESID 112 (F): HA 4.420 4.420 4.338 0.082 RESID 112 (F): C 178.600 178.600 178.180 0.420 RESID 112 (F): CA 61.100 61.100 61.284 -0.184 RESID 112 (F): CB 37.900 37.900 38.852 -0.952 RESID 112 (F): H 7.200 7.200 7.565 -0.365 RESID 113 (S): N 115.980 115.980 115.504 0.476 RESID 113 (S): HA 4.290 4.290 4.145 0.145 RESID 113 (S): C 178.600 178.600 176.009 2.591 RESID 113 (S): CA 62.700 62.700 62.354 0.346 RESID 113 (S): CB 62.800 62.800 62.534 0.266 RESID 113 (S): H 8.830 8.830 8.180 0.650 RESID 114 (A): N 123.130 123.130 123.675 -0.545 RESID 114 (A): HA 4.380 4.380 4.165 0.215 RESID 114 (A): C 181.300 181.300 179.584 1.716 RESID 114 (A): CA 54.700 54.700 54.853 -0.153 RESID 114 (A): CB 18.400 18.400 18.324 0.076 RESID 114 (A): H 7.580 7.580 7.576 0.004 RESID 115 (M): N 118.700 118.700 117.032 1.668 RESID 115 (M): HA 3.980 3.980 4.242 -0.262 RESID 115 (M): C 178.000 178.000 178.801 -0.801 RESID 115 (M): CA 61.000 61.000 57.386 3.614 RESID 115 (M): CB 31.400 31.400 31.716 -0.316 RESID 115 (M): H 7.880 7.880 8.281 -0.401 RESID 116 (Y): N 119.200 119.200 118.429 0.771 RESID 116 (Y): HA 4.280 4.280 4.288 -0.008 RESID 116 (Y): C 176.300 176.300 178.176 -1.876 RESID 116 (Y): CA 62.100 62.100 61.777 0.323 RESID 116 (Y): CB 38.300 38.300 37.464 0.836 RESID 116 (Y): H 7.870 7.870 7.849 0.021 RESID 117 (D): N 120.210 120.210 120.115 0.095 RESID 117 (D): HA 4.190 4.190 4.400 -0.210 RESID 117 (D): C 179.000 179.000 178.602 0.398 RESID 117 (D): CA 57.700 57.700 57.615 0.085 RESID 117 (D): CB 40.000 40.000 40.889 -0.889 RESID 117 (D): H 8.720 8.720 7.764 0.956 RESID 118 (L): N 118.420 118.420 119.574 -1.154 RESID 118 (L): HA 4.210 4.210 4.127 0.083 RESID 118 (L): C 178.600 178.600 179.074 -0.474 RESID 118 (L): CA 57.700 57.700 58.213 -0.513 RESID 118 (L): CB 43.100 43.100 41.185 1.915 RESID 118 (L): H 7.510 7.510 7.661 -0.151 RESID 119 (M): N 118.470 118.470 119.691 -1.221 RESID 119 (M): HA 3.990 3.990 4.158 -0.168 RESID 119 (M): C 177.500 177.500 178.648 -1.148 RESID 119 (M): CA 60.500 60.500 58.155 2.345 RESID 119 (M): CB 33.900 33.900 31.589 2.311 RESID 119 (M): H 7.820 7.820 7.568 0.252 RESID 120 (F): N 119.580 119.580 118.669 0.911 RESID 120 (F): HA 3.810 3.810 4.188 -0.378 RESID 120 (F): C 178.800 178.800 178.446 0.354 RESID 120 (F): CA 61.800 61.800 61.693 0.107 RESID 120 (F): CB 39.200 39.200 38.278 0.923 RESID 120 (F): H 8.940 8.940 8.410 0.530 RESID 121 (E): N 119.940 119.940 119.748 0.192 RESID 121 (E): HA 3.880 3.880 4.103 -0.223 RESID 121 (E): C 180.800 180.800 179.589 1.211 RESID 121 (E): CA 59.800 59.800 59.575 0.225 RESID 121 (E): CB 29.200 29.200 29.502 -0.302 RESID 121 (E): H 8.690 8.690 8.582 0.108 RESID 122 (V): N 115.350 115.350 118.735 -3.385 RESID 122 (V): HA 3.740 3.740 3.703 0.037 RESID 122 (V): C 176.500 176.500 177.253 -0.753 RESID 122 (V): CA 64.500 64.500 65.376 -0.876 RESID 122 (V): CB 31.300 31.300 31.660 -0.360 RESID 122 (V): H 8.210 8.210 8.417 -0.207 RESID 123 (S): N 115.450 115.450 116.254 -0.804 RESID 123 (S): HA 4.270 4.270 4.187 0.083 RESID 123 (S): C 174.700 174.700 176.552 -1.852 RESID 123 (S): CA 62.000 62.000 61.453 0.547 RESID 123 (S): H 7.520 7.520 8.181 -0.661 RESID 124 (K): N 120.310 120.310 121.903 -1.593 RESID 124 (K): HA 3.970 3.970 4.204 -0.234 RESID 124 (K): C 176.600 176.600 176.264 0.336 RESID 124 (K): CA 61.100 61.100 61.203 -0.103 RESID 124 (K): CB 28.500 28.500 30.080 -1.580 RESID 124 (K): H 6.930 6.930 7.684 -0.754 RESID 125 (P): HA 4.260 4.260 4.310 -0.050 RESID 125 (P): CA 65.200 65.200 65.798 -0.598 RESID 125 (P): CB 30.600 30.600 31.447 -0.847 RESID 126 (L): N 116.020 116.020 118.904 -2.884 RESID 126 (L): HA 3.880 3.880 3.947 -0.067 RESID 126 (L): C 177.900 177.900 179.267 -1.367 RESID 126 (L): CA 57.700 57.700 58.474 -0.774 RESID 126 (L): CB 41.800 41.800 41.254 0.546 RESID 126 (L): H 6.520 6.520 7.637 -1.117 RESID 127 (Q): N 120.500 120.500 119.689 0.811 RESID 127 (Q): C 180.600 180.600 177.647 2.953 RESID 127 (Q): CA 58.300 58.300 58.372 -0.072 RESID 127 (Q): CB 29.000 29.000 28.631 0.369 RESID 127 (Q): H 8.160 8.160 8.229 -0.069 RESID 128 (K): N 120.000 120.000 118.577 1.423 RESID 128 (K): HA 4.050 4.050 4.010 0.040 RESID 128 (K): C 177.100 177.100 177.763 -0.663 RESID 128 (K): CA 58.500 58.500 58.703 -0.203 RESID 128 (K): CB 31.400 31.400 32.395 -0.995 RESID 128 (K): H 7.810 7.810 7.970 -0.160 RESID 129 (L): N 118.530 118.530 116.210 2.320 RESID 129 (L): HA 3.970 3.970 4.246 -0.276 RESID 129 (L): C 175.200 175.200 176.664 -1.464 RESID 129 (L): CA 54.500 54.500 56.159 -1.659 RESID 129 (L): CB 42.400 42.400 43.395 -0.995 RESID 129 (L): H 7.220 7.220 7.528 -0.308 RESID 130 (G): N 101.490 101.490 103.191 -1.701 RESID 130 (G): C 174.800 174.800 172.574 2.226 RESID 130 (G): CA 45.100 45.100 44.650 0.450 RESID 130 (G): H 7.560 7.560 8.039 -0.479 RESID 131 (I): N 121.340 121.340 119.023 2.317 RESID 131 (I): HA 4.150 4.150 3.641 0.509 RESID 131 (I): C 174.300 174.300 174.998 -0.698 RESID 131 (I): CA 60.400 60.400 63.544 -3.144 RESID 131 (I): CB 35.200 35.200 37.532 -2.332 RESID 131 (I): H 7.290 7.290 8.103 -0.813 RESID 132 (Q): N 125.650 125.650 119.880 5.770 RESID 132 (Q): HA 4.010 4.010 4.115 -0.105 RESID 132 (Q): C 176.800 176.800 174.145 2.655 RESID 132 (Q): CA 57.600 57.600 56.466 1.134 RESID 132 (Q): CB 29.000 29.000 27.212 1.788 RESID 132 (Q): H 8.080 8.080 8.581 -0.501 RESID 133 (E): N 114.890 114.890 117.622 -2.732 RESID 133 (E): HA 4.150 4.150 4.334 -0.184 RESID 133 (E): C 177.100 177.100 177.125 -0.025 RESID 133 (E): CA 57.100 57.100 57.130 -0.030 RESID 133 (E): CB 27.300 27.300 29.887 -2.587 RESID 133 (E): H 9.270 9.270 8.524 0.746 RESID 134 (M): N 121.210 121.210 119.287 1.923 RESID 134 (M): HA 4.350 4.350 4.082 0.268 RESID 134 (M): C 177.500 177.500 178.428 -0.928 RESID 134 (M): CA 57.900 57.900 59.493 -1.593 RESID 134 (M): CB 33.300 33.300 32.018 1.282 RESID 134 (M): H 7.620 7.620 8.423 -0.803 RESID 135 (T): N 113.170 113.170 113.056 0.114 RESID 135 (T): HA 3.920 3.920 3.591 0.329 RESID 135 (T): C 176.400 176.400 176.347 0.053 RESID 135 (T): CA 65.900 65.900 66.434 -0.534 RESID 135 (T): CB 68.200 68.200 68.032 0.168 RESID 135 (T): H 8.320 8.320 8.250 0.070 RESID 136 (K): N 123.440 123.440 121.847 1.593 RESID 136 (K): HA 3.930 3.930 4.212 -0.282 RESID 136 (K): C 177.600 177.600 178.680 -1.080 RESID 136 (K): CA 58.300 58.300 59.439 -1.139 RESID 136 (K): CB 32.000 32.000 32.453 -0.453 RESID 136 (K): H 8.060 8.060 7.181 0.879 RESID 137 (T): N 114.590 114.590 115.842 -1.252 RESID 137 (T): HA 4.000 4.000 4.112 -0.112 RESID 137 (T): C 176.800 176.800 176.886 -0.086 RESID 137 (T): CA 67.600 67.600 66.104 1.496 RESID 137 (T): CB 69.200 69.200 68.513 0.687 RESID 137 (T): H 7.950 7.950 8.384 -0.434 RESID 138 (V): N 119.080 119.080 119.885 -0.805 RESID 138 (V): HA 3.820 3.820 3.656 0.164 RESID 138 (V): C 176.900 176.900 177.493 -0.593 RESID 138 (V): CA 66.800 66.800 66.526 0.274 RESID 138 (V): CB 32.500 32.500 31.679 0.821 RESID 138 (V): H 7.320 7.320 8.108 -0.788 RESID 139 (S): N 116.630 116.630 114.789 1.841 RESID 139 (S): HA 4.680 4.680 4.272 0.408 RESID 139 (S): C 179.000 179.000 176.809 2.191 RESID 139 (S): CA 61.400 61.400 61.460 -0.060 RESID 139 (S): CB 62.800 62.800 63.090 -0.290 RESID 139 (S): H 8.990 8.990 7.724 1.266 RESID 140 (D): N 124.220 124.220 122.454 1.766 RESID 140 (D): HA 4.360 4.360 4.528 -0.168 RESID 140 (D): C 179.900 179.900 178.697 1.203 RESID 140 (D): CA 57.300 57.300 56.530 0.770 RESID 140 (D): CB 39.500 39.500 40.442 -0.942 RESID 140 (D): H 9.480 9.480 8.239 1.241 RESID 141 (A): N 121.420 121.420 121.809 -0.389 RESID 141 (A): HA 4.280 4.280 4.180 0.100 RESID 141 (A): C 179.800 179.800 178.611 1.189 RESID 141 (A): CA 54.400 54.400 54.656 -0.256 RESID 141 (A): CB 19.000 19.000 18.401 0.599 RESID 141 (A): H 7.340 7.340 7.920 -0.580 RESID 142 (A): N 121.680 121.680 118.925 2.755 RESID 142 (A): HA 4.130 4.130 4.064 0.066 RESID 142 (A): C 178.800 178.800 178.728 0.072 RESID 142 (A): CA 53.200 53.200 54.011 -0.811 RESID 142 (A): CB 18.300 18.300 18.693 -0.393 RESID 142 (A): H 7.890 7.890 7.428 0.462 RESID 143 (E): N 117.690 117.690 119.238 -1.548 RESID 143 (E): HA 3.940 3.940 4.026 -0.086 RESID 143 (E): C 178.100 178.100 177.433 0.667 RESID 143 (E): CA 58.700 58.700 57.446 1.254 RESID 143 (E): CB 29.500 29.500 29.056 0.444 RESID 143 (E): H 7.500 7.500 7.581 -0.081 RESID 144 (E): N 115.680 115.680 117.507 -1.827 RESID 144 (E): HA 4.160 4.160 4.005 0.155 RESID 144 (E): C 176.100 176.100 176.648 -0.548 RESID 144 (E): CA 56.900 56.900 59.001 -2.101 RESID 144 (E): CB 31.100 31.100 29.308 1.792 RESID 144 (E): H 6.970 6.970 8.722 -1.752 RESID 145 (N): N 117.750 117.750 118.594 -0.844 RESID 145 (N): HA 4.990 4.990 5.047 -0.057 RESID 145 (N): C 185.300 185.300 172.603 12.697 RESID 145 (N): CA 50.200 50.200 50.498 -0.298 RESID 145 (N): CB 41.100 41.100 39.388 1.712 RESID 145 (N): H 7.670 7.670 8.354 -0.684 RESID 146 (P): HA 4.630 4.630 4.632 -0.002 RESID 146 (P): CA 61.000 61.000 62.287 -1.287 RESID 146 (P): CB 31.300 31.300 31.499 -0.199 RESID 147 (P): HA 4.440 4.440 4.185 0.255 RESID 147 (P): CA 62.900 62.900 63.706 -0.806 RESID 147 (P): CB 28.400 28.400 31.127 -2.727 RESID 148 (T): N 106.090 106.090 116.757 -10.667 RESID 148 (T): HA 4.530 4.530 4.419 0.111 RESID 148 (T): C 174.300 174.300 174.086 0.214 RESID 148 (T): CA 61.200 61.200 62.259 -1.059 RESID 148 (T): CB 68.600 68.600 69.277 -0.677 RESID 148 (T): H 7.800 7.800 8.073 -0.273 RESID 149 (T): N 108.650 108.650 111.309 -2.659 RESID 149 (T): HA 4.170 4.170 4.433 -0.263 RESID 149 (T): C 173.100 173.100 173.293 -0.193 RESID 149 (T): CA 58.800 58.800 59.596 -0.796 RESID 149 (T): CB 73.100 73.100 71.024 2.076 RESID 149 (T): H 7.350 7.350 7.122 0.228 RESID 150 (A): N 123.270 123.270 123.310 -0.040 RESID 150 (A): HA 3.020 3.020 3.613 -0.593 RESID 150 (A): CA 55.000 55.000 55.141 -0.141 RESID 150 (A): CB 18.700 18.700 18.433 0.268 RESID 150 (A): H 7.750 7.750 8.561 -0.811 RESID 151 (Q): N 114.920 114.920 118.155 -3.235 RESID 151 (Q): HA 3.750 3.750 4.050 -0.300 RESID 151 (Q): C 178.400 178.400 178.159 0.241 RESID 151 (Q): CA 58.800 58.800 58.571 0.229 RESID 151 (Q): CB 27.200 27.200 28.388 -1.188 RESID 151 (Q): H 8.300 8.300 8.410 -0.110 RESID 152 (G): N 107.280 107.280 107.585 -0.305 RESID 152 (G): C 174.900 174.900 176.323 -1.423 RESID 152 (G): CA 47.200 47.200 47.100 0.100 RESID 152 (G): H 7.920 7.920 7.723 0.197 RESID 153 (V): N 119.440 119.440 121.587 -2.147 RESID 153 (V): HA 3.470 3.470 3.826 -0.356 RESID 153 (V): C 177.700 177.700 177.884 -0.184 RESID 153 (V): CA 67.800 67.800 64.976 2.824 RESID 153 (V): CB 31.700 31.700 31.793 -0.093 RESID 153 (V): H 7.390 7.390 7.452 -0.062 RESID 154 (L): N 118.990 118.990 120.352 -1.362 RESID 154 (L): HA 3.910 3.910 3.891 0.019 RESID 154 (L): C 180.400 180.400 178.291 2.109 RESID 154 (L): CA 58.300 58.300 58.056 0.243 RESID 154 (L): CB 41.000 41.000 41.616 -0.616 RESID 154 (L): H 8.640 8.640 7.357 1.283 RESID 155 (E): N 120.980 120.980 119.146 1.834 RESID 155 (E): HA 4.120 4.120 3.994 0.126 RESID 155 (E): C 179.400 179.400 179.244 0.156 RESID 155 (E): CA 58.900 58.900 59.584 -0.684 RESID 155 (E): CB 29.200 29.200 28.938 0.262 RESID 155 (E): H 8.000 8.000 7.758 0.242 RESID 156 (I): N 121.830 121.830 119.450 2.380 RESID 156 (I): HA 3.580 3.580 3.774 -0.194 RESID 156 (I): C 178.000 178.000 178.116 -0.116 RESID 156 (I): CA 65.500 65.500 63.176 2.324 RESID 156 (I): CB 39.600 39.600 36.285 3.315 RESID 156 (I): H 8.040 8.040 7.348 0.692 RESID 157 (A): N 121.470 121.470 123.337 -1.867 RESID 157 (A): HA 3.900 3.900 3.921 -0.021 RESID 157 (A): C 178.800 178.800 179.631 -0.831 RESID 157 (A): CA 55.300 55.300 55.211 0.089 RESID 157 (A): CB 18.100 18.100 18.115 -0.015 RESID 157 (A): H 8.950 8.950 8.016 0.934 RESID 158 (K): N 118.470 118.470 118.251 0.219 RESID 158 (K): HA 3.910 3.910 3.956 -0.046 RESID 158 (K): C 179.300 179.300 178.963 0.337 RESID 158 (K): CA 59.500 59.500 59.297 0.203 RESID 158 (K): CB 31.400 31.400 32.422 -1.022 RESID 158 (K): H 8.000 8.000 8.003 -0.003 RESID 159 (K): N 118.000 118.000 118.886 -0.886 RESID 159 (K): HA 4.050 4.050 4.306 -0.256 RESID 159 (K): C 180.200 180.200 179.536 0.664 RESID 159 (K): CA 59.500 59.500 58.810 0.690 RESID 159 (K): CB 30.900 30.900 32.107 -1.207 RESID 159 (K): H 7.530 7.530 8.103 -0.573 RESID 160 (M): N 120.990 120.990 119.561 1.429 RESID 160 (M): HA 3.800 3.800 4.076 -0.276 RESID 160 (M): C 177.400 177.400 178.159 -0.759 RESID 160 (M): CA 60.600 60.600 60.054 0.546 RESID 160 (M): CB 31.800 31.800 32.564 -0.764 RESID 160 (M): H 8.660 8.660 8.480 0.180 RESID 161 (R): N 119.480 119.480 119.143 0.337 RESID 161 (R): HA 3.800 3.800 3.924 -0.124 RESID 161 (R): C 177.900 177.900 178.543 -0.643 RESID 161 (R): CA 60.600 60.600 59.720 0.880 RESID 161 (R): CB 29.800 29.800 30.251 -0.451 RESID 161 (R): H 9.280 9.280 7.981 1.300 RESID 162 (E): N 118.700 118.700 119.096 -0.396 RESID 162 (E): HA 4.000 4.000 4.028 -0.028 RESID 162 (E): C 179.100 179.100 178.677 0.423 RESID 162 (E): CA 59.800 59.800 59.252 0.548 RESID 162 (E): CB 29.500 29.500 29.533 -0.033 RESID 162 (E): H 8.430 8.430 7.971 0.459 RESID 163 (K): N 119.310 119.310 120.318 -1.008 RESID 163 (K): HA 4.210 4.210 4.102 0.108 RESID 163 (K): C 177.900 177.900 179.167 -1.267 RESID 163 (K): CA 58.900 58.900 58.667 0.233 RESID 163 (K): CB 31.100 31.100 32.290 -1.190 RESID 163 (K): H 7.440 7.440 7.867 -0.427 RESID 164 (L): N 117.630 117.630 119.167 -1.537 RESID 164 (L): HA 3.890 3.890 4.028 -0.138 RESID 164 (L): C 178.700 178.700 178.422 0.278 RESID 164 (L): CA 58.000 58.000 57.446 0.554 RESID 164 (L): CB 41.500 41.500 41.820 -0.320 RESID 164 (L): H 8.180 8.180 7.873 0.307 RESID 165 (Q): N 117.710 117.710 119.155 -1.445 RESID 165 (Q): HA 4.310 4.310 3.938 0.372 RESID 165 (Q): C 179.200 179.200 178.603 0.597 RESID 165 (Q): CA 58.500 58.500 59.547 -1.047 RESID 165 (Q): CB 27.500 27.500 28.586 -1.086 RESID 165 (Q): H 8.730 8.730 7.810 0.920 RESID 166 (R): N 121.410 121.410 119.118 2.292 RESID 166 (R): HA 4.190 4.190 4.102 0.088 RESID 166 (R): C 179.700 179.700 178.775 0.925 RESID 166 (R): CA 59.800 59.800 58.960 0.840 RESID 166 (R): CB 30.200 30.200 29.931 0.269 RESID 166 (R): H 8.050 8.050 7.884 0.166 RESID 167 (V): N 120.950 120.950 120.490 0.460 RESID 167 (V): HA 3.760 3.760 3.635 0.125 RESID 167 (V): C 179.200 179.200 177.829 1.371 RESID 167 (V): CA 66.400 66.400 66.690 -0.290 RESID 167 (V): CB 32.100 32.100 31.588 0.512 RESID 167 (V): H 8.190 8.190 7.524 0.666 RESID 168 (H): N 123.520 123.520 118.539 4.981 RESID 168 (H): HA 3.900 3.900 4.494 -0.594 RESID 168 (H): C 177.100 177.100 177.462 -0.362 RESID 168 (H): CA 61.300 61.300 59.368 1.932 RESID 168 (H): CB 29.900 29.900 30.183 -0.283 RESID 168 (H): H 9.240 9.240 8.002 1.238 RESID 169 (T): N 115.020 115.020 117.594 -2.574 RESID 169 (T): HA 3.860 3.860 4.236 -0.376 RESID 169 (T): C 175.700 175.700 176.335 -0.635 RESID 169 (T): CA 67.200 67.200 67.050 0.150 RESID 169 (T): CB 69.300 69.300 68.720 0.580 RESID 169 (T): H 8.750 8.750 8.603 0.147 RESID 170 (K): N 120.300 120.300 121.816 -1.516 RESID 170 (K): HA 4.000 4.000 3.999 0.001 RESID 170 (K): C 179.300 179.300 178.912 0.388 RESID 170 (K): CA 59.100 59.100 60.077 -0.977 RESID 170 (K): CB 31.800 31.800 32.212 -0.412 RESID 170 (K): H 8.020 8.020 8.157 -0.137 RESID 171 (N): N 117.600 117.600 117.999 -0.399 RESID 171 (N): HA 4.320 4.320 4.485 -0.165 RESID 171 (N): C 175.400 175.400 177.553 -2.153 RESID 171 (N): CA 57.700 57.700 55.750 1.950 RESID 171 (N): CB 39.700 39.700 38.337 1.363 RESID 171 (N): H 7.810 7.810 7.697 0.113 RESID 172 (Y): N 121.560 121.560 121.348 0.212 RESID 172 (Y): HA 3.890 3.890 4.225 -0.335 RESID 172 (Y): C 176.900 176.900 177.488 -0.588 RESID 172 (Y): CA 61.500 61.500 62.062 -0.562 RESID 172 (Y): CB 38.920 38.920 38.741 0.179 RESID 172 (Y): H 9.020 9.020 7.733 1.287 RESID 173 (C): N 116.050 116.050 118.230 -2.180 RESID 173 (C): C 177.100 177.100 176.453 0.647 RESID 173 (C): CA 58.400 58.400 60.972 -2.572 RESID 173 (C): CB 38.600 38.600 26.194 12.406 RESID 173 (C): H 8.810 8.810 8.609 0.201 RESID 174 (T): N 117.190 117.190 114.335 2.855 RESID 174 (T): HA 3.880 3.880 4.011 -0.131 RESID 174 (T): C 176.000 176.000 176.722 -0.722 RESID 174 (T): CA 66.900 66.900 65.237 1.663 RESID 174 (T): CB 68.500 68.500 68.324 0.176 RESID 174 (T): H 7.720 7.720 8.083 -0.363 RESID 175 (L): N 123.110 123.110 123.311 -0.201 RESID 175 (L): HA 3.810 3.810 4.103 -0.293 RESID 175 (L): CA 58.000 58.000 57.312 0.688 RESID 175 (L): CB 41.500 41.500 41.600 -0.100 RESID 175 (L): H 7.870 7.870 7.661 0.209 RESID 176 (K): N 117.270 117.270 118.136 -0.866 RESID 176 (K): HA 3.700 3.700 4.066 -0.366 RESID 176 (K): C 179.100 179.100 177.403 1.697 RESID 176 (K): CA 56.700 56.700 57.452 -0.752 RESID 176 (K): CB 29.900 29.900 31.294 -1.394 RESID 176 (K): H 7.900 7.900 7.540 0.360 RESID 177 (K): N 119.290 119.290 118.079 1.211 RESID 177 (K): HA 4.260 4.260 4.044 0.216 RESID 177 (K): C 178.100 178.100 178.393 -0.293 RESID 177 (K): CA 57.800 57.800 58.863 -1.063 RESID 177 (K): CB 31.800 31.800 31.714 0.086 RESID 177 (K): H 7.540 7.540 7.655 -0.115 RESID 178 (K): N 118.910 118.910 119.168 -0.258 RESID 178 (K): HA 4.050 4.050 4.145 -0.095 RESID 178 (K): C 178.100 178.100 178.865 -0.765 RESID 178 (K): CA 58.000 58.000 58.494 -0.494 RESID 178 (K): CB 32.200 32.200 31.932 0.268 RESID 178 (K): H 7.630 7.630 7.596 0.034 RESID 179 (E): N 117.950 117.950 118.873 -0.923 RESID 179 (E): HA 4.110 4.110 4.170 -0.060 RESID 179 (E): C 176.700 176.700 178.692 -1.992 RESID 179 (E): CA 57.500 57.500 58.546 -1.046 RESID 179 (E): CB 29.600 29.600 29.385 0.215 RESID 179 (E): H 7.560 7.560 7.757 -0.197 RESID 180 (N): N 116.590 116.590 115.744 0.846 RESID 180 (N): HA 4.720 4.720 4.625 0.095 RESID 180 (N): C 175.000 175.000 176.769 -1.769 RESID 180 (N): CA 52.700 52.700 54.497 -1.797 RESID 180 (N): CB 38.800 38.800 38.943 -0.143 RESID 180 (N): H 7.820 7.820 7.851 -0.031 RESID 181 (S): HA 4.450 4.450 4.138 0.312 RESID 181 (S): CA 60.400 60.400 60.192 0.208 RESID 181 (S): CB 63.500 63.500 61.658 1.842 RESID 181 (S): H 8.030 8.030 8.340 -0.310 RESID 182 (T): N 112.800 112.800 113.430 -0.630 RESID 182 (T): HA 4.380 4.380 4.520 -0.140 RESID 182 (T): C 174.300 174.300 174.202 0.098 RESID 182 (T): CA 61.800 61.800 61.801 -0.001 RESID 182 (T): CB 69.100 69.100 70.015 -0.915 RESID 182 (T): H 8.070 8.070 8.171 -0.101 RESID 183 (F): N 123.120 123.120 113.547 9.573 RESID 183 (F): HA 4.440 4.440 4.848 -0.408 RESID 183 (F): C 175.100 175.100 174.982 0.118 RESID 183 (F): CA 58.900 58.900 57.901 0.999 RESID 183 (F): CB 40.000 40.000 39.156 0.844 RESID 183 (F): H 7.900 7.900 7.777 0.123 RESID 184 (T): N 119.330 119.330 114.938 4.392 RESID 184 (T): HA 4.190 4.190 4.206 -0.016 RESID 184 (T): CA 60.700 60.700 61.909 -1.209 RESID 184 (T): CB 70.700 70.700 69.957 0.743 RESID 184 (T): H 7.810 7.810 5.991 1.819 RESID 185 (D): N 123.190 123.190 121.037 2.153 RESID 185 (D): HA 4.410 4.410 4.332 0.078 RESID 185 (D): C 176.900 176.900 174.674 2.226 RESID 185 (D): CA 53.900 53.900 55.432 -1.532 RESID 185 (D): CB 44.000 44.000 40.619 3.381 RESID 185 (D): H 8.000 8.000 8.651 -0.651 RESID 186 (E): HA 4.480 4.480 4.466 0.014 RESID 186 (E): CA 58.800 58.800 56.176 2.624 RESID 186 (E): CB 28.100 28.100 31.826 -3.726 RESID 189 (K): N 118.150 118.150 119.748 -1.598 RESID 189 (K): HA 4.220 4.220 3.885 0.335 RESID 189 (K): C 177.500 177.500 174.757 2.743 RESID 189 (K): CA 58.000 58.000 57.128 0.872 RESID 189 (K): CB 32.600 32.600 30.837 1.763 RESID 189 (K): H 8.890 8.890 8.531 0.359 RESID 190 (N): N 116.210 116.210 118.874 -2.664 RESID 190 (N): HA 4.960 4.960 4.686 0.274 RESID 190 (N): C 174.900 174.900 174.017 0.883 RESID 190 (N): CA 52.900 52.900 52.633 0.267 RESID 190 (N): CB 38.400 38.400 39.088 -0.688 RESID 190 (N): H 8.030 8.030 8.058 -0.028 N HA C CA CB H RESID 26 (G): -3.149 ----- ----- -2.276 ----- -0.720 RESID 27 (L): -2.913 0.398 1.857 -1.691 0.994 -0.049 RESID 28 (T): -6.312 0.219 1.919 -1.558 2.917 1.157 RESID 29 (G): -2.314 ----- 0.048 0.867 ----- 0.057 RESID 30 (A): ----- 0.192 ----- 0.778 1.018 ----- RESID 31 (T): 3.154 -0.156 -0.609 0.777 -0.077 0.076 RESID 32 (K): -1.282 -0.514 -2.004 0.377 0.535 -1.496 RESID 33 (I): -2.308 -0.043 0.834 -0.116 0.570 -0.587 RESID 34 (R): -2.699 -0.055 1.335 -0.417 0.120 0.625 RESID 35 (L): -2.288 -0.112 -0.708 0.316 -1.044 0.083 RESID 36 (E): -1.649 -0.065 0.653 0.600 -0.807 0.703 RESID 37 (R): 2.556 0.133 -0.884 -0.079 0.285 -0.090 RESID 38 (S): 0.348 -0.135 1.093 1.201 0.491 -0.095 RESID 39 (A): -0.684 -0.338 -0.429 0.325 -0.345 0.111 RESID 40 (K): 2.108 0.057 0.026 -0.519 -0.354 -0.372 RESID 41 (D): -0.212 -0.125 1.492 0.920 -0.845 0.681 RESID 42 (I): -1.654 -0.021 -0.424 -0.198 0.114 -0.192 RESID 43 (T): 0.962 -0.267 1.521 0.490 -0.968 0.003 RESID 44 (D): 1.334 0.080 0.980 -0.452 -1.310 1.318 RESID 45 (E): 3.884 0.218 -0.592 -0.740 -0.442 -0.156 RESID 46 (I): 5.338 -0.251 -0.397 1.513 -0.603 1.008 RESID 47 (D): -1.367 0.039 1.257 0.492 -0.593 -0.124 RESID 48 (A): 3.017 0.111 0.910 0.710 -0.693 0.438 RESID 49 (I): 3.886 0.069 0.519 0.799 -0.215 1.089 RESID 50 (K): -0.249 0.318 0.818 0.678 0.064 0.671 RESID 51 (K): 3.864 0.066 0.157 0.761 -0.452 0.697 RESID 52 (D): 2.110 0.049 0.304 0.014 0.065 0.470 RESID 53 (A): 0.792 -0.358 0.380 0.257 -0.052 0.465 RESID 54 (A): -0.106 0.082 2.426 0.358 -0.240 0.274 RESID 55 (L): 2.045 0.179 0.510 -0.024 0.140 0.220 RESID 56 (K): -0.190 -0.079 -0.558 -0.129 -0.108 0.108 RESID 57 (G): 0.653 ----- -0.230 1.372 ----- -0.734 RESID 58 (V): -0.607 -0.110 -1.298 0.761 3.755 0.073 RESID 59 (N): 5.484 0.306 1.873 -3.503 0.664 0.566 RESID 60 (F): 8.137 -0.325 2.920 1.180 -0.724 0.491 RESID 61 (D): -1.856 -0.194 0.893 0.828 -1.075 -0.043 RESID 62 (A): -1.055 -0.042 1.936 0.692 1.601 -0.008 RESID 63 (F): -3.620 -0.112 0.013 0.447 -0.683 -0.812 RESID 64 (K): -4.889 -0.100 -0.365 0.477 0.118 -1.087 RESID 65 (D): 1.352 0.323 0.252 -2.284 0.474 -0.336 RESID 66 (K): -0.552 0.064 -0.141 -0.437 0.361 -0.061 RESID 67 (K): -0.882 0.091 1.110 0.275 0.298 0.036 RESID 68 (T): -0.307 0.291 0.836 -0.888 1.415 0.433 RESID 69 (G): -3.359 ----- ----- 0.045 ----- 0.105 RESID 70 (S): ----- ----- ----- 0.921 -0.091 ----- RESID 71 (G): 2.601 ----- ----- -0.485 ----- 0.044 RESID 72 (V): 1.726 0.601 -0.918 -3.476 1.517 -0.647 RESID 73 (S): 1.868 ----- 0.414 -2.247 0.463 -0.124 RESID 74 (E): 3.049 -0.101 ----- -1.324 -0.818 0.641 RESID 75 (N): 8.713 -0.189 1.778 -1.363 -1.470 0.561 RESID 76 (P): ----- -0.367 ----- 0.901 -0.107 ----- RESID 77 (F): -2.486 0.048 0.496 -0.138 0.143 0.303 RESID 78 (I): 1.036 -0.303 -0.140 -0.716 -0.633 -0.522 RESID 79 (L): -1.486 0.112 0.359 -0.341 -0.335 -0.242 RESID 80 (E): -0.173 -0.258 -0.109 0.295 0.293 -0.038 RESID 81 (A): 0.536 -0.180 0.461 0.313 0.571 0.583 RESID 82 (K): -2.485 -0.229 1.769 1.895 -0.117 0.522 RESID 83 (V): 4.240 -0.353 0.024 1.958 -0.040 0.956 RESID 84 (R): 1.274 ----- 0.983 -0.155 0.745 1.215 RESID 85 (A): -1.042 -0.180 0.530 -0.219 0.431 0.846 RESID 86 (T): -3.492 -0.094 1.048 0.572 -0.361 0.390 RESID 87 (T): 1.085 -0.160 0.443 0.249 -0.006 0.223 RESID 88 (V): -1.791 0.158 1.064 -0.248 0.505 -0.091 RESID 89 (A): 2.548 0.249 0.461 -0.610 1.377 0.443 RESID 90 (E): 2.695 -0.188 -1.092 0.669 -0.684 0.399 RESID 91 (K): -3.217 -0.033 0.086 0.892 -0.189 -0.105 RESID 92 (F): 0.890 0.320 -1.784 -1.587 0.002 -0.714 RESID 93 (V): 1.779 -0.492 -0.396 0.655 0.189 0.669 RESID 94 (I): 1.679 0.181 -0.308 -0.026 0.164 0.736 RESID 95 (A): 0.310 0.004 0.166 0.814 -0.501 -0.050 RESID 96 (I): 0.261 -0.140 -0.505 -0.314 -1.953 0.444 RESID 97 (E): -2.367 -0.118 1.825 -0.083 0.196 0.677 RESID 98 (E): 0.237 -0.056 1.603 0.563 0.881 0.813 RESID 99 (E): 0.634 0.134 -0.166 -0.426 0.112 0.711 RESID 100 (A): 0.260 -0.196 -0.628 1.247 -1.496 1.644 RESID 101 (T): -3.149 -0.222 ----- 1.235 -0.134 -0.034 RESID 102 (K): 2.515 -0.108 ----- 0.757 0.083 0.009 RESID 103 (L): -0.468 0.060 1.845 0.227 0.379 -0.207 RESID 104 (K): 1.705 -0.261 1.584 3.508 1.305 0.098 RESID 105 (E): -8.580 0.188 0.465 0.028 0.091 -0.005 RESID 106 (T): -6.411 0.345 0.063 -1.219 1.070 -0.445 RESID 107 (G): 1.885 ----- -0.546 0.201 ----- 1.319 RESID 108 (S): 4.201 ----- ----- -1.943 2.918 0.236 RESID 109 (S): ----- -0.317 0.612 2.748 -0.373 ----- RESID 110 (G): -2.949 ----- 1.362 -0.418 ----- -0.281 RESID 111 (E): 1.157 -0.306 -1.219 0.855 -0.777 -0.302 RESID 112 (F): -0.800 0.082 0.420 -0.184 -0.952 -0.365 RESID 113 (S): 0.476 0.145 2.591 0.346 0.266 0.650 RESID 114 (A): -0.545 0.215 1.716 -0.153 0.076 0.004 RESID 115 (M): 1.668 -0.262 -0.801 3.614 -0.316 -0.401 RESID 116 (Y): 0.771 -0.008 -1.876 0.323 0.836 0.021 RESID 117 (D): 0.095 -0.210 0.398 0.085 -0.889 0.956 RESID 118 (L): -1.154 0.083 -0.474 -0.513 1.915 -0.151 RESID 119 (M): -1.221 -0.168 -1.148 2.345 2.311 0.252 RESID 120 (F): 0.911 -0.378 0.354 0.107 0.923 0.530 RESID 121 (E): 0.192 -0.223 1.211 0.225 -0.302 0.108 RESID 122 (V): -3.385 0.037 -0.753 -0.876 -0.360 -0.207 RESID 123 (S): -0.804 0.083 -1.852 0.547 ----- -0.661 RESID 124 (K): -1.593 -0.234 0.336 -0.103 -1.580 -0.754 RESID 125 (P): ----- -0.050 ----- -0.598 -0.847 ----- RESID 126 (L): -2.884 -0.067 -1.367 -0.774 0.546 -1.117 RESID 127 (Q): 0.811 ----- 2.953 -0.072 0.369 -0.069 RESID 128 (K): 1.423 0.040 -0.663 -0.203 -0.995 -0.160 RESID 129 (L): 2.320 -0.276 -1.464 -1.659 -0.995 -0.308 RESID 130 (G): -1.701 ----- 2.226 0.450 ----- -0.479 RESID 131 (I): 2.317 0.509 -0.698 -3.144 -2.332 -0.813 RESID 132 (Q): 5.770 -0.105 2.655 1.134 1.788 -0.501 RESID 133 (E): -2.732 -0.184 -0.025 -0.030 -2.587 0.746 RESID 134 (M): 1.923 0.268 -0.928 -1.593 1.282 -0.803 RESID 135 (T): 0.114 0.329 0.053 -0.534 0.168 0.070 RESID 136 (K): 1.593 -0.282 -1.080 -1.139 -0.453 0.879 RESID 137 (T): -1.252 -0.112 -0.086 1.496 0.687 -0.434 RESID 138 (V): -0.805 0.164 -0.593 0.274 0.821 -0.788 RESID 139 (S): 1.841 0.408 2.191 -0.060 -0.290 1.266 RESID 140 (D): 1.766 -0.168 1.203 0.770 -0.942 1.241 RESID 141 (A): -0.389 0.100 1.189 -0.256 0.599 -0.580 RESID 142 (A): 2.755 0.066 0.072 -0.811 -0.393 0.462 RESID 143 (E): -1.548 -0.086 0.667 1.254 0.444 -0.081 RESID 144 (E): -1.827 0.155 -0.548 -2.101 1.792 -1.752 RESID 145 (N): -0.844 -0.057 12.697 -0.298 1.712 -0.684 RESID 146 (P): ----- -0.002 ----- -1.287 -0.199 ----- RESID 147 (P): ----- 0.255 ----- -0.806 -2.727 ----- RESID 148 (T): -10.667 0.111 0.214 -1.059 -0.677 -0.273 RESID 149 (T): -2.659 -0.263 -0.193 -0.796 2.076 0.228 RESID 150 (A): -0.040 -0.593 ----- -0.141 0.268 -0.811 RESID 151 (Q): -3.235 -0.300 0.241 0.229 -1.188 -0.110 RESID 152 (G): -0.305 ----- -1.423 0.100 ----- 0.197 RESID 153 (V): -2.147 -0.356 -0.184 2.824 -0.093 -0.062 RESID 154 (L): -1.362 0.019 2.109 0.243 -0.616 1.283 RESID 155 (E): 1.834 0.126 0.156 -0.684 0.262 0.242 RESID 156 (I): 2.380 -0.194 -0.116 2.324 3.315 0.692 RESID 157 (A): -1.867 -0.021 -0.831 0.089 -0.015 0.934 RESID 158 (K): 0.219 -0.046 0.337 0.203 -1.022 -0.003 RESID 159 (K): -0.886 -0.256 0.664 0.690 -1.207 -0.573 RESID 160 (M): 1.429 -0.276 -0.759 0.546 -0.764 0.180 RESID 161 (R): 0.337 -0.124 -0.643 0.880 -0.451 1.300 RESID 162 (E): -0.396 -0.028 0.423 0.548 -0.033 0.459 RESID 163 (K): -1.008 0.108 -1.267 0.233 -1.190 -0.427 RESID 164 (L): -1.537 -0.138 0.278 0.554 -0.320 0.307 RESID 165 (Q): -1.445 0.372 0.597 -1.047 -1.086 0.920 RESID 166 (R): 2.292 0.088 0.925 0.840 0.269 0.166 RESID 167 (V): 0.460 0.125 1.371 -0.290 0.512 0.666 RESID 168 (H): 4.981 -0.594 -0.362 1.932 -0.283 1.238 RESID 169 (T): -2.574 -0.376 -0.635 0.150 0.580 0.147 RESID 170 (K): -1.516 0.001 0.388 -0.977 -0.412 -0.137 RESID 171 (N): -0.399 -0.165 -2.153 1.950 1.363 0.113 RESID 172 (Y): 0.212 -0.335 -0.588 -0.562 0.179 1.287 RESID 173 (C): -2.180 ----- 0.647 -2.572 12.406 0.201 RESID 174 (T): 2.855 -0.131 -0.722 1.663 0.176 -0.363 RESID 175 (L): -0.201 -0.293 ----- 0.688 -0.100 0.209 RESID 176 (K): -0.866 -0.366 1.697 -0.752 -1.394 0.360 RESID 177 (K): 1.211 0.216 -0.293 -1.063 0.086 -0.115 RESID 178 (K): -0.258 -0.095 -0.765 -0.494 0.268 0.034 RESID 179 (E): -0.923 -0.060 -1.992 -1.046 0.215 -0.197 RESID 180 (N): 0.846 0.095 -1.769 -1.797 -0.143 -0.031 RESID 181 (S): ----- 0.312 ----- 0.208 1.842 -0.310 RESID 182 (T): -0.630 -0.140 0.098 -0.001 -0.915 -0.101 RESID 183 (F): 9.573 -0.408 0.118 0.999 0.844 0.123 RESID 184 (T): 4.392 -0.016 ----- -1.209 0.743 1.819 RESID 185 (D): 2.153 0.078 2.226 -1.532 3.381 -0.651 RESID 186 (E): ----- 0.014 ----- 2.624 -3.726 ----- RESID 189 (K): -1.598 0.335 2.743 0.872 1.763 0.359 RESID 190 (N): -2.664 0.274 0.883 0.267 -0.688 -0.028 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 155 Average Difference: -0.043 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 165 Average Difference: 0.046 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.555 ppm Count: 145 Average Difference: -0.358 +/- 1.518 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 164 Average Difference: -0.050 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.483 ppm Count: 154 Average Difference: -0.139 +/- 1.481 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 156 Average Difference: -0.137 +/- 0.608 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 25 (A): N 125.000 125.000 124.928 0.072 RESID 25 (A): HA 4.370 4.370 4.402 -0.032 RESID 25 (A): CA 52.300 52.300 52.853 -0.553 RESID 25 (A): CB 19.700 19.700 19.892 -0.192 RESID 25 (A): H 8.690 8.690 8.275 0.415 RESID 26 (G): N 106.920 106.920 108.156 -1.236 RESID 26 (G): CA 44.000 44.000 45.296 -1.296 RESID 26 (G): H 7.940 7.940 8.094 -0.154 RESID 27 (L): N 119.140 119.140 123.945 -4.805 RESID 27 (L): HA 4.410 4.410 4.286 0.124 RESID 27 (L): C 177.100 177.100 176.518 0.582 RESID 27 (L): CA 54.400 54.400 56.515 -2.115 RESID 27 (L): CB 42.100 42.100 42.498 -0.398 RESID 27 (L): H 8.210 8.210 8.059 0.151 RESID 28 (T): N 112.940 112.940 108.709 4.231 RESID 28 (T): HA 4.650 4.650 4.054 0.596 RESID 28 (T): C 175.500 175.500 174.726 0.774 RESID 28 (T): CA 60.100 60.100 62.187 -2.087 RESID 28 (T): CB 72.600 72.600 67.182 5.418 RESID 28 (T): H 9.220 9.220 7.821 1.399 RESID 29 (G): N 108.230 108.230 109.651 -1.421 RESID 29 (G): C 174.800 174.800 175.564 -0.764 RESID 29 (G): CA 46.000 46.000 44.660 1.340 RESID 29 (G): H 8.520 8.520 8.391 0.129 RESID 30 (A): HA 4.040 4.040 3.899 0.141 RESID 30 (A): CA 54.800 54.800 54.399 0.401 RESID 30 (A): CB 18.200 18.200 17.561 0.638 RESID 31 (T): N 116.970 116.970 117.941 -0.971 RESID 31 (T): HA 3.740 3.740 3.907 -0.167 RESID 31 (T): C 175.300 175.300 176.426 -1.126 RESID 31 (T): CA 67.000 67.000 66.659 0.341 RESID 31 (T): CB 68.700 68.700 68.451 0.249 RESID 31 (T): H 8.110 8.110 8.164 -0.054 RESID 32 (K): N 120.540 120.540 121.513 -0.973 RESID 32 (K): HA 3.590 3.590 4.008 -0.418 RESID 32 (K): C 176.900 176.900 178.415 -1.515 RESID 32 (K): CA 59.800 59.800 58.694 1.106 RESID 32 (K): CB 32.400 32.400 31.774 0.626 RESID 32 (K): H 6.860 6.860 7.658 -0.798 RESID 33 (I): N 115.940 115.940 119.683 -3.743 RESID 33 (I): HA 3.710 3.710 3.656 0.054 RESID 33 (I): C 179.000 179.000 178.121 0.879 RESID 33 (I): CA 64.000 64.000 65.883 -1.883 RESID 33 (I): CB 38.000 38.000 37.649 0.351 RESID 33 (I): H 7.380 7.380 8.451 -1.071 RESID 34 (R): N 118.350 118.350 119.054 -0.704 RESID 34 (R): HA 4.040 4.040 4.054 -0.014 RESID 34 (R): C 180.000 180.000 179.240 0.760 RESID 34 (R): CA 59.400 59.400 59.388 0.012 RESID 34 (R): CB 30.300 30.300 29.923 0.377 RESID 34 (R): H 8.250 8.250 7.712 0.538 RESID 35 (L): N 117.420 117.420 120.552 -3.132 RESID 35 (L): HA 4.170 4.170 4.184 -0.014 RESID 35 (L): C 179.000 179.000 179.043 -0.043 RESID 35 (L): CA 58.000 58.000 58.109 -0.109 RESID 35 (L): CB 40.800 40.800 40.974 -0.174 RESID 35 (L): H 8.340 8.340 7.639 0.701 RESID 36 (E): N 117.890 117.890 119.773 -1.883 RESID 36 (E): HA 4.020 4.020 3.989 0.031 RESID 36 (E): C 180.100 180.100 179.016 1.084 RESID 36 (E): CA 60.200 60.200 60.005 0.195 RESID 36 (E): CB 28.300 28.300 29.667 -1.367 RESID 36 (E): H 8.610 8.610 8.890 -0.280 RESID 37 (R): N 121.100 121.100 119.563 1.537 RESID 37 (R): HA 4.240 4.240 4.058 0.182 RESID 37 (R): C 178.100 178.100 178.708 -0.608 RESID 37 (R): CA 58.500 58.500 59.524 -1.024 RESID 37 (R): CB 30.200 30.200 30.312 -0.112 RESID 37 (R): H 7.980 7.980 8.662 -0.682 RESID 38 (S): N 115.420 115.420 114.136 1.284 RESID 38 (S): HA 4.380 4.380 4.358 0.022 RESID 38 (S): C 177.300 177.300 176.068 1.232 RESID 38 (S): CA 62.200 62.200 60.975 1.224 RESID 38 (S): CB 63.200 63.200 63.164 0.036 RESID 38 (S): H 8.230 8.230 8.370 -0.140 RESID 39 (A): N 123.970 123.970 124.184 -0.214 RESID 39 (A): HA 3.630 3.630 3.838 -0.208 RESID 39 (A): C 179.500 179.500 180.108 -0.608 RESID 39 (A): CA 54.700 54.700 54.925 -0.225 RESID 39 (A): CB 18.000 18.000 18.469 -0.469 RESID 39 (A): H 8.280 8.280 8.434 -0.154 RESID 40 (K): N 121.690 121.690 118.300 3.390 RESID 40 (K): HA 4.090 4.090 4.015 0.075 RESID 40 (K): C 178.000 178.000 178.288 -0.288 RESID 40 (K): CA 58.400 58.400 59.008 -0.608 RESID 40 (K): CB 31.800 31.800 31.666 0.134 RESID 40 (K): H 7.930 7.930 8.304 -0.374 RESID 41 (D): N 118.730 118.730 119.557 -0.827 RESID 41 (D): HA 4.360 4.360 4.495 -0.135 RESID 41 (D): C 179.900 179.900 178.648 1.252 RESID 41 (D): CA 57.700 57.700 56.660 1.040 RESID 41 (D): CB 39.600 39.600 40.288 -0.689 RESID 41 (D): H 8.320 8.320 7.693 0.627 RESID 42 (I): N 118.180 118.180 120.234 -2.054 RESID 42 (I): HA 3.690 3.690 3.655 0.035 RESID 42 (I): C 177.400 177.400 177.821 -0.421 RESID 42 (I): CA 65.200 65.200 65.396 -0.196 RESID 42 (I): CB 37.900 37.900 37.675 0.225 RESID 42 (I): H 7.420 7.420 7.977 -0.557 RESID 43 (T): N 113.360 113.360 113.046 0.314 RESID 43 (T): HA 3.770 3.770 4.055 -0.285 RESID 43 (T): C 177.800 177.800 176.491 1.309 RESID 43 (T): CA 66.400 66.400 65.660 0.740 RESID 43 (T): CB 67.400 67.400 68.183 -0.783 RESID 43 (T): H 7.610 7.610 7.568 0.042 RESID 44 (D): N 123.650 123.650 122.402 1.248 RESID 44 (D): HA 4.410 4.410 4.385 0.025 RESID 44 (D): C 179.200 179.200 178.381 0.819 RESID 44 (D): CA 57.200 57.200 57.482 -0.282 RESID 44 (D): CB 39.600 39.600 39.916 -0.316 RESID 44 (D): H 9.260 9.260 8.131 1.129 RESID 45 (E): N 123.560 123.560 119.888 3.672 RESID 45 (E): HA 4.370 4.370 4.173 0.197 RESID 45 (E): C 178.500 178.500 179.092 -0.592 RESID 45 (E): CA 58.200 58.200 58.860 -0.660 RESID 45 (E): CB 29.200 29.200 29.811 -0.611 RESID 45 (E): H 7.750 7.750 7.800 -0.050 RESID 46 (I): N 119.940 119.940 114.759 5.181 RESID 46 (I): HA 3.620 3.620 3.754 -0.134 RESID 46 (I): C 177.600 177.600 177.837 -0.237 RESID 46 (I): CA 65.600 65.600 64.227 1.373 RESID 46 (I): CB 37.000 37.000 37.391 -0.391 RESID 46 (I): H 8.360 8.360 7.340 1.020 RESID 47 (D): N 120.730 120.730 120.687 0.043 RESID 47 (D): HA 4.400 4.400 4.343 0.057 RESID 47 (D): C 178.900 178.900 178.296 0.604 RESID 47 (D): CA 57.500 57.500 57.068 0.432 RESID 47 (D): CB 39.900 39.900 40.858 -0.958 RESID 47 (D): H 8.280 8.280 8.347 -0.067 RESID 48 (A): N 123.870 123.870 121.715 2.155 RESID 48 (A): HA 4.120 4.120 4.086 0.034 RESID 48 (A): C 180.400 180.400 179.342 1.058 RESID 48 (A): CA 55.500 55.500 54.667 0.833 RESID 48 (A): CB 17.800 17.800 18.158 -0.358 RESID 48 (A): H 7.880 7.880 7.563 0.317 RESID 49 (I): N 121.970 121.970 118.015 3.955 RESID 49 (I): HA 3.730 3.730 3.991 -0.261 RESID 49 (I): C 178.400 178.400 178.221 0.179 RESID 49 (I): CA 65.900 65.900 64.771 1.129 RESID 49 (I): CB 37.500 37.500 37.754 -0.254 RESID 49 (I): H 8.710 8.710 7.403 1.307 RESID 50 (K): N 119.820 119.820 118.487 1.333 RESID 50 (K): HA 3.880 3.880 3.864 0.016 RESID 50 (K): C 179.900 179.900 178.659 1.241 RESID 50 (K): CA 60.400 60.400 59.712 0.689 RESID 50 (K): CB 31.900 31.900 31.762 0.138 RESID 50 (K): H 8.540 8.540 7.789 0.751 RESID 51 (K): N 121.960 121.960 119.936 2.024 RESID 51 (K): HA 4.090 4.090 4.011 0.079 RESID 51 (K): C 179.200 179.200 179.140 0.060 RESID 51 (K): CA 59.300 59.300 59.240 0.059 RESID 51 (K): CB 31.400 31.400 32.349 -0.949 RESID 51 (K): H 8.070 8.070 7.484 0.586 RESID 52 (D): N 121.710 121.710 118.066 3.644 RESID 52 (D): HA 4.470 4.470 4.474 -0.004 RESID 52 (D): C 178.500 178.500 177.779 0.721 RESID 52 (D): CA 57.000 57.000 56.449 0.551 RESID 52 (D): CB 41.000 41.000 40.254 0.746 RESID 52 (D): H 8.340 8.340 7.916 0.424 RESID 53 (A): N 121.990 121.990 121.546 0.444 RESID 53 (A): HA 3.340 3.340 3.959 -0.619 RESID 53 (A): C 179.500 179.500 179.465 0.035 RESID 53 (A): CA 55.100 55.100 54.279 0.821 RESID 53 (A): CB 18.100 18.100 18.414 -0.314 RESID 53 (A): H 8.800 8.800 7.703 1.097 RESID 54 (A): N 119.970 119.970 120.781 -0.811 RESID 54 (A): HA 4.150 4.150 4.067 0.083 RESID 54 (A): C 181.600 181.600 178.591 3.009 RESID 54 (A): CA 54.700 54.700 54.224 0.476 RESID 54 (A): CB 17.800 17.800 18.230 -0.430 RESID 54 (A): H 7.730 7.730 7.432 0.298 RESID 55 (L): N 119.660 119.660 117.162 2.498 RESID 55 (L): HA 4.140 4.140 4.044 0.096 RESID 55 (L): C 179.100 179.100 177.485 1.615 RESID 55 (L): CA 57.000 57.000 56.437 0.563 RESID 55 (L): CB 41.900 41.900 41.918 -0.018 RESID 55 (L): H 7.660 7.660 7.248 0.412 RESID 56 (K): N 117.160 117.160 117.092 0.068 RESID 56 (K): HA 4.210 4.210 4.461 -0.251 RESID 56 (K): C 176.600 176.600 176.630 -0.030 RESID 56 (K): CA 56.100 56.100 54.544 1.556 RESID 56 (K): CB 33.200 33.200 33.258 -0.058 RESID 56 (K): H 7.610 7.610 7.400 0.210 RESID 57 (G): N 108.680 108.680 111.253 -2.573 RESID 57 (G): C 174.400 174.400 173.943 0.457 RESID 57 (G): CA 46.200 46.200 45.140 1.060 RESID 57 (G): H 7.710 7.710 8.580 -0.870 RESID 58 (V): N 121.000 121.000 122.903 -1.903 RESID 58 (V): HA 3.900 3.900 4.279 -0.379 RESID 58 (V): C 174.200 174.200 175.474 -1.274 RESID 58 (V): CA 61.500 61.500 60.579 0.921 RESID 58 (V): CB 32.800 32.800 33.283 -0.483 RESID 58 (V): H 7.990 7.990 7.885 0.105 RESID 59 (N): N 124.960 124.960 126.742 -1.782 RESID 59 (N): HA 4.670 4.670 4.653 0.017 RESID 59 (N): C 175.700 175.700 175.279 0.421 RESID 59 (N): CA 51.600 51.600 53.646 -2.046 RESID 59 (N): CB 39.100 39.100 38.446 0.654 RESID 59 (N): H 8.460 8.460 8.707 -0.247 RESID 60 (F): N 124.460 124.460 124.662 -0.202 RESID 60 (F): HA 4.140 4.140 4.142 -0.002 RESID 60 (F): C 177.000 177.000 176.021 0.979 RESID 60 (F): CA 60.400 60.400 60.667 -0.267 RESID 60 (F): CB 39.200 39.200 39.616 -0.416 RESID 60 (F): H 8.780 8.780 8.324 0.456 RESID 61 (D): N 119.270 119.270 118.784 0.486 RESID 61 (D): HA 4.490 4.490 4.475 0.015 RESID 61 (D): C 177.000 177.000 177.676 -0.676 RESID 61 (D): CA 55.500 55.500 54.637 0.863 RESID 61 (D): CB 40.000 40.000 41.067 -1.067 RESID 61 (D): H 8.400 8.400 7.953 0.447 RESID 62 (A): N 122.020 122.020 119.621 2.399 RESID 62 (A): HA 4.200 4.200 3.988 0.212 RESID 62 (A): C 178.300 178.300 177.390 0.910 RESID 62 (A): CA 52.900 52.900 53.902 -1.002 RESID 62 (A): CB 18.500 18.500 17.595 0.905 RESID 62 (A): H 7.740 7.740 8.568 -0.828 RESID 63 (F): N 116.940 116.940 121.852 -4.912 RESID 63 (F): HA 4.380 4.380 4.396 -0.016 RESID 63 (F): C 176.100 176.100 174.849 1.251 RESID 63 (F): CA 58.300 58.300 59.308 -1.008 RESID 63 (F): CB 38.800 38.800 39.782 -0.982 RESID 63 (F): H 7.730 7.730 8.161 -0.431 RESID 64 (K): N 119.840 119.840 125.522 -5.682 RESID 64 (K): HA 4.220 4.220 4.191 0.029 RESID 64 (K): C 176.100 176.100 174.782 1.318 RESID 64 (K): CA 56.600 56.600 56.334 0.265 RESID 64 (K): CB 32.900 32.900 33.904 -1.004 RESID 64 (K): H 7.650 7.650 7.436 0.214 RESID 65 (D): N 120.770 120.770 117.798 2.972 RESID 65 (D): HA 4.570 4.570 4.344 0.226 RESID 65 (D): C 176.100 176.100 174.979 1.121 RESID 65 (D): CA 54.200 54.200 54.670 -0.470 RESID 65 (D): CB 40.900 40.900 41.534 -0.634 RESID 65 (D): H 8.030 8.030 8.158 -0.128 RESID 66 (K): N 122.070 122.070 121.582 0.488 RESID 66 (K): HA 4.280 4.280 4.137 0.143 RESID 66 (K): C 176.800 176.800 176.291 0.509 RESID 66 (K): CA 56.500 56.500 57.348 -0.848 RESID 66 (K): CB 32.800 32.800 31.588 1.212 RESID 66 (K): H 8.180 8.180 8.218 -0.038 RESID 67 (K): N 122.170 122.170 124.263 -2.093 RESID 67 (K): HA 4.350 4.350 4.479 -0.129 RESID 67 (K): C 177.000 177.000 177.143 -0.143 RESID 67 (K): CA 56.600 56.600 55.326 1.274 RESID 67 (K): CB 32.800 32.800 34.644 -1.844 RESID 67 (K): H 8.460 8.460 7.956 0.504 RESID 68 (T): N 114.390 114.390 116.781 -2.391 RESID 68 (T): HA 4.330 4.330 4.150 0.180 RESID 68 (T): C 175.200 175.200 175.293 -0.093 RESID 68 (T): CA 62.000 62.000 63.888 -1.888 RESID 68 (T): CB 69.900 69.900 68.969 0.931 RESID 68 (T): H 8.120 8.120 8.643 -0.523 RESID 69 (G): N 111.200 111.200 109.332 1.868 RESID 69 (G): CA 45.200 45.200 44.623 0.577 RESID 69 (G): H 8.450 8.450 7.978 0.472 RESID 70 (S): CA 58.400 58.400 59.046 -0.646 RESID 70 (S): CB 64.000 64.000 63.087 0.913 RESID 71 (G): N 111.200 111.200 107.808 3.392 RESID 71 (G): CA 45.000 45.000 45.748 -0.748 RESID 71 (G): H 8.580 8.580 8.608 -0.028 RESID 72 (V): N 118.910 118.910 120.416 -1.506 RESID 72 (V): HA 4.130 4.130 4.099 0.031 RESID 72 (V): C 176.100 176.100 175.405 0.695 RESID 72 (V): CA 62.100 62.100 62.222 -0.122 RESID 72 (V): CB 32.500 32.500 32.160 0.341 RESID 72 (V): H 7.860 7.860 7.625 0.235 RESID 73 (S): N 118.500 118.500 119.259 -0.759 RESID 73 (S): C 176.100 176.100 173.132 2.968 RESID 73 (S): CA 58.300 58.300 59.254 -0.954 RESID 73 (S): CB 63.800 63.800 63.657 0.143 RESID 73 (S): H 8.300 8.300 8.168 0.132 RESID 74 (E): N 122.560 122.560 118.914 3.646 RESID 74 (E): HA 4.270 4.270 3.942 0.328 RESID 74 (E): CA 55.700 55.700 57.215 -1.515 RESID 74 (E): CB 30.500 30.500 29.115 1.385 RESID 74 (E): H 8.360 8.360 8.546 -0.186 RESID 75 (N): N 122.830 122.830 120.879 1.951 RESID 75 (N): HA 4.820 4.820 4.473 0.347 RESID 75 (N): C 174.800 174.800 175.313 -0.513 RESID 75 (N): CA 51.400 51.400 53.672 -2.272 RESID 75 (N): CB 39.200 39.200 38.780 0.420 RESID 75 (N): H 8.450 8.450 8.472 -0.022 RESID 76 (P): HA 4.180 4.180 4.379 -0.199 RESID 76 (P): CA 65.200 65.200 64.051 1.149 RESID 76 (P): CB 32.000 32.000 31.808 0.192 RESID 77 (F): N 118.060 118.060 120.369 -2.309 RESID 77 (F): HA 4.270 4.270 4.179 0.091 RESID 77 (F): C 177.500 177.500 177.039 0.461 RESID 77 (F): CA 61.500 61.500 62.107 -0.607 RESID 77 (F): CB 39.400 39.400 39.318 0.082 RESID 77 (F): H 8.430 8.430 8.011 0.419 RESID 78 (I): N 119.350 119.350 118.360 0.990 RESID 78 (I): HA 3.500 3.500 3.402 0.098 RESID 78 (I): C 177.400 177.400 177.199 0.201 RESID 78 (I): CA 63.500 63.500 64.482 -0.982 RESID 78 (I): CB 37.000 37.000 37.287 -0.287 RESID 78 (I): H 7.540 7.540 7.427 0.113 RESID 79 (L): N 118.450 118.450 119.603 -1.153 RESID 79 (L): HA 4.150 4.150 3.680 0.470 RESID 79 (L): C 179.200 179.200 179.056 0.144 RESID 79 (L): CA 57.800 57.800 58.395 -0.595 RESID 79 (L): CB 41.100 41.100 41.234 -0.134 RESID 79 (L): H 7.260 7.260 7.729 -0.469 RESID 80 (E): N 117.980 117.980 117.275 0.705 RESID 80 (E): HA 3.650 3.650 3.828 -0.178 RESID 80 (E): C 178.700 178.700 178.802 -0.102 RESID 80 (E): CA 59.300 59.300 58.921 0.379 RESID 80 (E): CB 29.500 29.500 29.336 0.164 RESID 80 (E): H 7.890 7.890 7.849 0.041 RESID 81 (A): N 122.040 122.040 122.433 -0.393 RESID 81 (A): HA 3.800 3.800 3.893 -0.093 RESID 81 (A): C 179.500 179.500 178.991 0.509 RESID 81 (A): CA 55.200 55.200 54.780 0.420 RESID 81 (A): CB 18.800 18.800 17.940 0.860 RESID 81 (A): H 8.400 8.400 7.484 0.916 RESID 82 (K): N 116.000 116.000 117.870 -1.870 RESID 82 (K): HA 3.850 3.850 4.010 -0.160 RESID 82 (K): C 180.300 180.300 178.631 1.669 RESID 82 (K): CA 61.100 61.100 59.232 1.868 RESID 82 (K): CB 32.200 32.200 32.471 -0.271 RESID 82 (K): H 8.000 8.000 7.845 0.155 RESID 83 (V): N 122.920 122.920 118.132 4.788 RESID 83 (V): HA 3.330 3.330 3.709 -0.379 RESID 83 (V): C 178.300 178.300 178.659 -0.359 RESID 83 (V): CA 67.900 67.900 65.891 2.009 RESID 83 (V): CB 31.200 31.200 31.588 -0.388 RESID 83 (V): H 8.110 8.110 7.394 0.716 RESID 84 (R): N 121.770 121.770 120.030 1.740 RESID 84 (R): C 179.500 179.500 178.276 1.224 RESID 84 (R): CA 59.200 59.200 58.393 0.807 RESID 84 (R): CB 30.800 30.800 29.022 1.778 RESID 84 (R): H 8.710 8.710 7.627 1.083 RESID 85 (A): N 119.450 119.450 121.315 -1.865 RESID 85 (A): HA 3.890 3.890 4.173 -0.283 RESID 85 (A): C 179.500 179.500 178.884 0.616 RESID 85 (A): CA 55.000 55.000 55.391 -0.391 RESID 85 (A): CB 19.000 19.000 18.409 0.591 RESID 85 (A): H 8.700 8.700 7.458 1.242 RESID 86 (T): N 106.650 106.650 109.476 -2.826 RESID 86 (T): HA 3.970 3.970 4.084 -0.114 RESID 86 (T): C 177.700 177.700 176.585 1.115 RESID 86 (T): CA 66.000 66.000 65.260 0.740 RESID 86 (T): CB 68.200 68.200 68.514 -0.314 RESID 86 (T): H 8.150 8.150 7.726 0.424 RESID 87 (T): N 120.430 120.430 119.502 0.928 RESID 87 (T): HA 4.050 4.050 4.113 -0.063 RESID 87 (T): C 176.800 176.800 176.281 0.519 RESID 87 (T): CA 67.300 67.300 67.336 -0.036 RESID 87 (T): CB 68.600 68.600 68.505 0.095 RESID 87 (T): H 7.920 7.920 7.485 0.435 RESID 88 (V): N 119.230 119.230 120.640 -1.410 RESID 88 (V): HA 3.980 3.980 3.740 0.240 RESID 88 (V): C 178.500 178.500 177.609 0.891 RESID 88 (V): CA 65.600 65.600 66.068 -0.468 RESID 88 (V): CB 31.700 31.700 31.273 0.427 RESID 88 (V): H 7.380 7.380 7.405 -0.025 RESID 89 (A): N 124.260 124.260 121.437 2.823 RESID 89 (A): HA 4.250 4.250 3.919 0.331 RESID 89 (A): C 179.900 179.900 179.373 0.527 RESID 89 (A): CA 54.900 54.900 55.427 -0.527 RESID 89 (A): CB 19.500 19.500 18.167 1.333 RESID 89 (A): H 8.390 8.390 7.622 0.768 RESID 90 (E): N 120.180 120.180 117.947 2.233 RESID 90 (E): HA 3.720 3.720 4.052 -0.332 RESID 90 (E): C 177.600 177.600 179.222 -1.622 RESID 90 (E): CA 59.900 59.900 59.570 0.330 RESID 90 (E): CB 28.300 28.300 29.323 -1.023 RESID 90 (E): H 8.520 8.520 8.065 0.455 RESID 91 (K): N 116.340 116.340 118.382 -2.042 RESID 91 (K): HA 3.960 3.960 4.130 -0.170 RESID 91 (K): C 179.200 179.200 179.018 0.182 RESID 91 (K): CA 59.800 59.800 58.263 1.537 RESID 91 (K): CB 32.000 32.000 32.161 -0.161 RESID 91 (K): H 7.210 7.210 7.691 -0.481 RESID 92 (F): N 120.990 120.990 121.131 -0.141 RESID 92 (F): HA 4.510 4.510 4.354 0.156 RESID 92 (F): C 175.100 175.100 177.949 -2.849 RESID 92 (F): CA 59.800 59.800 60.606 -0.806 RESID 92 (F): CB 39.200 39.200 39.540 -0.340 RESID 92 (F): H 7.180 7.180 7.875 -0.695 RESID 93 (V): N 120.330 120.330 118.162 2.168 RESID 93 (V): HA 3.090 3.090 3.493 -0.403 RESID 93 (V): C 177.500 177.500 177.893 -0.393 RESID 93 (V): CA 66.900 66.900 66.047 0.853 RESID 93 (V): CB 31.400 31.400 30.382 1.018 RESID 93 (V): H 7.930 7.930 7.759 0.171 RESID 94 (I): N 120.410 120.410 120.093 0.317 RESID 94 (I): HA 3.830 3.830 3.921 -0.091 RESID 94 (I): C 177.700 177.700 177.822 -0.122 RESID 94 (I): CA 65.000 65.000 64.704 0.296 RESID 94 (I): CB 37.300 37.300 37.167 0.133 RESID 94 (I): H 8.180 8.180 7.473 0.707 RESID 95 (A): N 122.440 122.440 122.352 0.088 RESID 95 (A): HA 3.960 3.960 3.910 0.050 RESID 95 (A): C 179.600 179.600 179.283 0.317 RESID 95 (A): CA 55.900 55.900 55.173 0.727 RESID 95 (A): CB 17.200 17.200 17.657 -0.457 RESID 95 (A): H 7.340 7.340 7.940 -0.600 RESID 96 (I): N 119.330 119.330 118.670 0.660 RESID 96 (I): HA 3.440 3.440 3.672 -0.232 RESID 96 (I): C 177.400 177.400 177.980 -0.580 RESID 96 (I): CA 62.800 62.800 63.889 -1.089 RESID 96 (I): CB 34.400 34.400 37.556 -3.156 RESID 96 (I): H 7.820 7.820 7.378 0.442 RESID 97 (E): N 118.440 118.440 119.498 -1.058 RESID 97 (E): HA 3.690 3.690 3.864 -0.174 RESID 97 (E): C 180.500 180.500 178.963 1.537 RESID 97 (E): CA 59.700 59.700 59.775 -0.075 RESID 97 (E): CB 29.700 29.700 29.209 0.491 RESID 97 (E): H 8.380 8.380 7.623 0.757 RESID 98 (E): N 120.470 120.470 119.552 0.918 RESID 98 (E): HA 3.940 3.940 4.094 -0.154 RESID 98 (E): C 180.600 180.600 178.905 1.695 RESID 98 (E): CA 59.700 59.700 58.776 0.923 RESID 98 (E): CB 30.200 30.200 29.570 0.630 RESID 98 (E): H 8.800 8.800 7.825 0.975 RESID 99 (E): N 119.230 119.230 119.649 -0.419 RESID 99 (E): HA 4.140 4.140 4.067 0.073 RESID 99 (E): C 178.900 178.900 178.988 -0.088 RESID 99 (E): CA 58.600 58.600 58.712 -0.112 RESID 99 (E): CB 29.300 29.300 29.565 -0.265 RESID 99 (E): H 8.840 8.840 8.405 0.435 RESID 100 (A): N 121.950 121.950 121.223 0.727 RESID 100 (A): HA 4.000 4.000 4.116 -0.116 RESID 100 (A): C 179.000 179.000 179.228 -0.228 RESID 100 (A): CA 56.300 56.300 55.424 0.876 RESID 100 (A): CB 16.800 16.800 18.215 -1.415 RESID 100 (A): H 9.400 9.400 8.459 0.941 RESID 101 (T): N 111.820 111.820 114.288 -2.468 RESID 101 (T): HA 3.750 3.750 4.077 -0.327 RESID 101 (T): CA 67.500 67.500 65.714 1.786 RESID 101 (T): CB 68.600 68.600 68.495 0.105 RESID 101 (T): H 7.770 7.770 7.484 0.286 RESID 102 (K): N 122.940 122.940 120.127 2.813 RESID 102 (K): HA 4.090 4.090 4.124 -0.034 RESID 102 (K): CA 59.200 59.200 58.683 0.517 RESID 102 (K): CB 32.500 32.500 32.328 0.172 RESID 102 (K): H 7.870 7.870 7.645 0.225 RESID 103 (L): N 117.690 117.690 118.830 -1.140 RESID 103 (L): HA 4.490 4.490 4.164 0.326 RESID 103 (L): C 178.140 178.140 177.219 0.921 RESID 103 (L): CA 54.000 54.000 54.940 -0.940 RESID 103 (L): CB 43.100 43.100 41.930 1.170 RESID 103 (L): H 7.550 7.550 7.899 -0.349 RESID 104 (K): N 122.210 122.210 118.572 3.638 RESID 104 (K): HA 3.930 3.930 3.963 -0.033 RESID 104 (K): C 178.000 178.000 177.139 0.861 RESID 104 (K): CA 61.300 61.300 58.232 3.068 RESID 104 (K): CB 32.800 32.800 31.552 1.248 RESID 104 (K): H 7.500 7.500 7.653 -0.153 RESID 105 (E): N 114.920 114.920 121.256 -6.336 RESID 105 (E): HA 4.560 4.560 4.325 0.235 RESID 105 (E): C 177.900 177.900 176.170 1.730 RESID 105 (E): CA 57.660 57.660 57.635 0.025 RESID 105 (E): CB 30.400 30.400 27.375 3.025 RESID 105 (E): H 8.780 8.780 8.547 0.233 RESID 106 (T): N 107.260 107.260 115.161 -7.901 RESID 106 (T): HA 4.550 4.550 4.458 0.092 RESID 106 (T): C 176.300 176.300 174.382 1.918 RESID 106 (T): CA 61.900 61.900 62.316 -0.415 RESID 106 (T): CB 70.400 70.400 69.483 0.917 RESID 106 (T): H 7.570 7.570 8.376 -0.806 RESID 107 (G): N 112.110 112.110 109.765 2.345 RESID 107 (G): C 172.800 172.800 174.368 -1.568 RESID 107 (G): CA 45.400 45.400 45.626 -0.225 RESID 107 (G): H 9.000 9.000 8.262 0.738 RESID 108 (S): N 119.030 119.030 113.738 5.292 RESID 108 (S): CA 56.300 56.300 58.774 -2.474 RESID 108 (S): CB 66.300 66.300 62.797 3.503 RESID 108 (S): H 8.950 8.950 8.355 0.595 RESID 109 (S): HA 4.480 4.480 4.958 -0.478 RESID 109 (S): C 177.000 177.000 176.234 0.766 RESID 109 (S): CA 61.600 61.600 59.540 2.060 RESID 109 (S): CB 62.900 62.900 63.602 -0.702 RESID 110 (G): N 108.100 108.100 109.962 -1.862 RESID 110 (G): C 177.100 177.100 175.894 1.206 RESID 110 (G): CA 46.200 46.200 46.521 -0.321 RESID 110 (G): H 8.480 8.480 8.434 0.046 RESID 111 (E): N 123.040 123.040 122.236 0.804 RESID 111 (E): HA 3.690 3.690 4.057 -0.367 RESID 111 (E): C 177.700 177.700 178.419 -0.719 RESID 111 (E): CA 59.500 59.500 58.995 0.505 RESID 111 (E): CB 28.700 28.700 28.803 -0.103 RESID 111 (E): H 7.560 7.560 8.846 -1.286 RESID 112 (F): N 118.270 118.270 119.582 -1.312 RESID 112 (F): HA 4.420 4.420 4.233 0.187 RESID 112 (F): C 178.600 178.600 177.870 0.730 RESID 112 (F): CA 61.100 61.100 61.099 0.001 RESID 112 (F): CB 37.900 37.900 38.660 -0.760 RESID 112 (F): H 7.200 7.200 7.717 -0.517 RESID 113 (S): N 115.980 115.980 116.335 -0.355 RESID 113 (S): HA 4.290 4.290 4.103 0.187 RESID 113 (S): C 178.600 178.600 175.821 2.779 RESID 113 (S): CA 62.700 62.700 62.106 0.594 RESID 113 (S): CB 62.800 62.800 62.975 -0.175 RESID 113 (S): H 8.830 8.830 8.512 0.318 RESID 114 (A): N 123.130 123.130 123.969 -0.839 RESID 114 (A): HA 4.380 4.380 4.299 0.081 RESID 114 (A): C 181.300 181.300 179.453 1.847 RESID 114 (A): CA 54.700 54.700 54.767 -0.067 RESID 114 (A): CB 18.400 18.400 18.351 0.049 RESID 114 (A): H 7.580 7.580 8.168 -0.588 RESID 115 (M): N 118.700 118.700 118.551 0.149 RESID 115 (M): HA 3.980 3.980 4.221 -0.241 RESID 115 (M): C 178.000 178.000 177.889 0.111 RESID 115 (M): CA 61.000 61.000 58.492 2.508 RESID 115 (M): CB 31.400 31.400 32.998 -1.598 RESID 115 (M): H 7.880 7.880 8.171 -0.291 RESID 116 (Y): N 119.200 119.200 120.666 -1.466 RESID 116 (Y): HA 4.280 4.280 4.178 0.102 RESID 116 (Y): C 176.300 176.300 177.409 -1.109 RESID 116 (Y): CA 62.100 62.100 61.455 0.645 RESID 116 (Y): CB 38.300 38.300 38.492 -0.192 RESID 116 (Y): H 7.870 7.870 7.889 -0.019 RESID 117 (D): N 120.210 120.210 119.603 0.607 RESID 117 (D): HA 4.190 4.190 4.517 -0.327 RESID 117 (D): C 179.000 179.000 178.659 0.341 RESID 117 (D): CA 57.700 57.700 57.625 0.075 RESID 117 (D): CB 40.000 40.000 40.172 -0.172 RESID 117 (D): H 8.720 8.720 8.542 0.178 RESID 118 (L): N 118.420 118.420 120.173 -1.753 RESID 118 (L): HA 4.210 4.210 4.139 0.071 RESID 118 (L): C 178.600 178.600 179.228 -0.628 RESID 118 (L): CA 57.700 57.700 57.385 0.315 RESID 118 (L): CB 43.100 43.100 42.003 1.097 RESID 118 (L): H 7.510 7.510 7.528 -0.018 RESID 119 (M): N 118.470 118.470 119.023 -0.553 RESID 119 (M): HA 3.990 3.990 4.103 -0.113 RESID 119 (M): C 177.500 177.500 178.210 -0.710 RESID 119 (M): CA 60.500 60.500 57.705 2.795 RESID 119 (M): CB 33.900 33.900 31.313 2.587 RESID 119 (M): H 7.820 7.820 7.524 0.296 RESID 120 (F): N 119.580 119.580 120.046 -0.466 RESID 120 (F): HA 3.810 3.810 4.180 -0.370 RESID 120 (F): C 178.800 178.800 177.688 1.112 RESID 120 (F): CA 61.800 61.800 61.428 0.371 RESID 120 (F): CB 39.200 39.200 39.095 0.105 RESID 120 (F): H 8.940 8.940 7.637 1.303 RESID 121 (E): N 119.940 119.940 119.489 0.451 RESID 121 (E): HA 3.880 3.880 4.010 -0.130 RESID 121 (E): C 180.800 180.800 178.304 2.496 RESID 121 (E): CA 59.800 59.800 59.353 0.447 RESID 121 (E): CB 29.200 29.200 29.688 -0.488 RESID 121 (E): H 8.690 8.690 8.410 0.280 RESID 122 (V): N 115.350 115.350 116.742 -1.392 RESID 122 (V): HA 3.740 3.740 3.739 0.001 RESID 122 (V): C 176.500 176.500 176.978 -0.478 RESID 122 (V): CA 64.500 64.500 64.757 -0.257 RESID 122 (V): CB 31.300 31.300 31.913 -0.613 RESID 122 (V): H 8.210 8.210 7.920 0.290 RESID 123 (S): N 115.450 115.450 114.859 0.591 RESID 123 (S): HA 4.270 4.270 4.096 0.174 RESID 123 (S): C 174.700 174.700 176.099 -1.399 RESID 123 (S): CA 62.000 62.000 61.133 0.867 RESID 123 (S): H 7.520 7.520 7.152 0.368 RESID 124 (K): N 120.310 120.310 121.941 -1.631 RESID 124 (K): HA 3.970 3.970 4.099 -0.129 RESID 124 (K): C 176.600 176.600 177.490 -0.890 RESID 124 (K): CA 61.100 61.100 59.369 1.731 RESID 124 (K): CB 28.500 28.500 29.927 -1.427 RESID 124 (K): H 6.930 6.930 7.410 -0.480 RESID 125 (P): HA 4.260 4.260 4.174 0.086 RESID 125 (P): CA 65.200 65.200 65.694 -0.494 RESID 125 (P): CB 30.600 30.600 31.284 -0.684 RESID 126 (L): N 116.020 116.020 116.398 -0.378 RESID 126 (L): HA 3.880 3.880 4.018 -0.138 RESID 126 (L): C 177.900 177.900 178.815 -0.915 RESID 126 (L): CA 57.700 57.700 57.017 0.683 RESID 126 (L): CB 41.800 41.800 41.196 0.604 RESID 126 (L): H 6.520 6.520 7.496 -0.976 RESID 127 (Q): N 120.500 120.500 119.937 0.563 RESID 127 (Q): C 180.600 180.600 177.763 2.837 RESID 127 (Q): CA 58.300 58.300 58.598 -0.298 RESID 127 (Q): CB 29.000 29.000 28.282 0.718 RESID 127 (Q): H 8.160 8.160 8.066 0.094 RESID 128 (K): N 120.000 120.000 116.272 3.728 RESID 128 (K): HA 4.050 4.050 4.169 -0.119 RESID 128 (K): C 177.100 177.100 177.662 -0.562 RESID 128 (K): CA 58.500 58.500 57.324 1.176 RESID 128 (K): CB 31.400 31.400 31.941 -0.541 RESID 128 (K): H 7.810 7.810 7.855 -0.045 RESID 129 (L): N 118.530 118.530 117.027 1.503 RESID 129 (L): HA 3.970 3.970 4.733 -0.763 RESID 129 (L): C 175.200 175.200 176.999 -1.799 RESID 129 (L): CA 54.500 54.500 55.385 -0.884 RESID 129 (L): CB 42.400 42.400 44.394 -1.994 RESID 129 (L): H 7.220 7.220 7.473 -0.253 RESID 130 (G): N 101.490 101.490 105.456 -3.966 RESID 130 (G): C 174.800 174.800 173.057 1.743 RESID 130 (G): CA 45.100 45.100 45.354 -0.254 RESID 130 (G): H 7.560 7.560 8.181 -0.621 RESID 131 (I): N 121.340 121.340 122.762 -1.422 RESID 131 (I): HA 4.150 4.150 3.660 0.490 RESID 131 (I): C 174.300 174.300 174.475 -0.175 RESID 131 (I): CA 60.400 60.400 61.936 -1.536 RESID 131 (I): CB 35.200 35.200 36.385 -1.185 RESID 131 (I): H 7.290 7.290 8.406 -1.116 RESID 132 (Q): N 125.650 125.650 127.454 -1.804 RESID 132 (Q): HA 4.010 4.010 4.357 -0.347 RESID 132 (Q): C 176.800 176.800 175.903 0.897 RESID 132 (Q): CA 57.600 57.600 55.529 2.071 RESID 132 (Q): CB 29.000 29.000 31.047 -2.047 RESID 132 (Q): H 8.080 8.080 8.166 -0.086 RESID 133 (E): N 114.890 114.890 119.844 -4.954 RESID 133 (E): HA 4.150 4.150 3.998 0.152 RESID 133 (E): C 177.100 177.100 176.192 0.908 RESID 133 (E): CA 57.100 57.100 57.517 -0.417 RESID 133 (E): CB 27.300 27.300 27.765 -0.465 RESID 133 (E): H 9.270 9.270 8.858 0.412 RESID 134 (M): N 121.210 121.210 119.874 1.336 RESID 134 (M): HA 4.350 4.350 4.183 0.167 RESID 134 (M): C 177.500 177.500 177.246 0.254 RESID 134 (M): CA 57.900 57.900 58.467 -0.567 RESID 134 (M): CB 33.300 33.300 32.220 1.080 RESID 134 (M): H 7.620 7.620 8.457 -0.837 RESID 135 (T): N 113.170 113.170 115.703 -2.533 RESID 135 (T): HA 3.920 3.920 4.044 -0.124 RESID 135 (T): C 176.400 176.400 176.273 0.127 RESID 135 (T): CA 65.900 65.900 66.372 -0.472 RESID 135 (T): CB 68.200 68.200 68.602 -0.402 RESID 135 (T): H 8.320 8.320 8.023 0.297 RESID 136 (K): N 123.440 123.440 121.612 1.828 RESID 136 (K): HA 3.930 3.930 4.045 -0.115 RESID 136 (K): C 177.600 177.600 179.262 -1.662 RESID 136 (K): CA 58.300 58.300 59.523 -1.224 RESID 136 (K): CB 32.000 32.000 32.395 -0.396 RESID 136 (K): H 8.060 8.060 8.297 -0.237 RESID 137 (T): N 114.590 114.590 116.021 -1.431 RESID 137 (T): HA 4.000 4.000 3.965 0.035 RESID 137 (T): C 176.800 176.800 176.345 0.455 RESID 137 (T): CA 67.600 67.600 67.099 0.501 RESID 137 (T): CB 69.200 69.200 68.840 0.360 RESID 137 (T): H 7.950 7.950 7.849 0.101 RESID 138 (V): N 119.080 119.080 120.233 -1.153 RESID 138 (V): HA 3.820 3.820 3.813 0.007 RESID 138 (V): C 176.900 176.900 177.248 -0.348 RESID 138 (V): CA 66.800 66.800 65.348 1.452 RESID 138 (V): CB 32.500 32.500 31.945 0.555 RESID 138 (V): H 7.320 7.320 7.569 -0.249 RESID 139 (S): N 116.630 116.630 115.008 1.622 RESID 139 (S): HA 4.680 4.680 4.428 0.252 RESID 139 (S): C 179.000 179.000 177.125 1.875 RESID 139 (S): CA 61.400 61.400 61.072 0.329 RESID 139 (S): CB 62.800 62.800 63.345 -0.545 RESID 139 (S): H 8.990 8.990 8.334 0.656 RESID 140 (D): N 124.220 124.220 122.960 1.260 RESID 140 (D): HA 4.360 4.360 4.469 -0.109 RESID 140 (D): C 179.900 179.900 177.448 2.452 RESID 140 (D): CA 57.300 57.300 56.265 1.035 RESID 140 (D): CB 39.500 39.500 40.670 -1.171 RESID 140 (D): H 9.480 9.480 8.610 0.870 RESID 141 (A): N 121.420 121.420 120.699 0.721 RESID 141 (A): HA 4.280 4.280 4.222 0.058 RESID 141 (A): C 179.800 179.800 179.112 0.688 RESID 141 (A): CA 54.400 54.400 54.468 -0.068 RESID 141 (A): CB 19.000 19.000 18.409 0.591 RESID 141 (A): H 7.340 7.340 7.512 -0.172 RESID 142 (A): N 121.680 121.680 119.736 1.944 RESID 142 (A): HA 4.130 4.130 4.083 0.047 RESID 142 (A): C 178.800 178.800 179.108 -0.308 RESID 142 (A): CA 53.200 53.200 54.379 -1.179 RESID 142 (A): CB 18.300 18.300 18.498 -0.198 RESID 142 (A): H 7.890 7.890 7.504 0.386 RESID 143 (E): N 117.690 117.690 117.410 0.280 RESID 143 (E): HA 3.940 3.940 4.043 -0.103 RESID 143 (E): C 178.100 178.100 178.660 -0.560 RESID 143 (E): CA 58.700 58.700 58.733 -0.033 RESID 143 (E): CB 29.500 29.500 29.197 0.303 RESID 143 (E): H 7.500 7.500 7.781 -0.281 RESID 144 (E): N 115.680 115.680 117.993 -2.313 RESID 144 (E): HA 4.160 4.160 4.146 0.014 RESID 144 (E): C 176.100 176.100 176.973 -0.873 RESID 144 (E): CA 56.900 56.900 58.270 -1.370 RESID 144 (E): CB 31.100 31.100 30.117 0.983 RESID 144 (E): H 6.970 6.970 7.614 -0.644 RESID 145 (N): N 117.750 117.750 116.001 1.749 RESID 145 (N): HA 4.990 4.990 4.979 0.011 RESID 145 (N): C 185.300 185.300 172.750 12.550 RESID 145 (N): CA 50.200 50.200 50.931 -0.731 RESID 145 (N): CB 41.100 41.100 39.319 1.781 RESID 145 (N): H 7.670 7.670 7.567 0.103 RESID 146 (P): HA 4.630 4.630 4.519 0.111 RESID 146 (P): CA 61.000 61.000 62.143 -1.143 RESID 146 (P): CB 31.300 31.300 31.184 0.116 RESID 147 (P): HA 4.440 4.440 4.244 0.196 RESID 147 (P): CA 62.900 62.900 63.802 -0.902 RESID 147 (P): CB 28.400 28.400 31.883 -3.483 RESID 148 (T): N 106.090 106.090 114.357 -8.267 RESID 148 (T): HA 4.530 4.530 4.463 0.067 RESID 148 (T): C 174.300 174.300 173.630 0.670 RESID 148 (T): CA 61.200 61.200 60.748 0.452 RESID 148 (T): CB 68.600 68.600 69.492 -0.892 RESID 148 (T): H 7.800 7.800 8.062 -0.262 RESID 149 (T): N 108.650 108.650 111.945 -3.295 RESID 149 (T): HA 4.170 4.170 4.118 0.052 RESID 149 (T): C 173.100 173.100 173.005 0.095 RESID 149 (T): CA 58.800 58.800 60.150 -1.350 RESID 149 (T): CB 73.100 73.100 70.041 3.058 RESID 149 (T): H 7.350 7.350 7.122 0.228 RESID 150 (A): N 123.270 123.270 123.465 -0.195 RESID 150 (A): HA 3.020 3.020 3.629 -0.609 RESID 150 (A): CA 55.000 55.000 55.096 -0.096 RESID 150 (A): CB 18.700 18.700 18.690 0.010 RESID 150 (A): H 7.750 7.750 8.603 -0.853 RESID 151 (Q): N 114.920 114.920 118.672 -3.752 RESID 151 (Q): HA 3.750 3.750 4.066 -0.316 RESID 151 (Q): C 178.400 178.400 178.011 0.389 RESID 151 (Q): CA 58.800 58.800 58.763 0.037 RESID 151 (Q): CB 27.200 27.200 28.333 -1.133 RESID 151 (Q): H 8.300 8.300 7.944 0.356 RESID 152 (G): N 107.280 107.280 107.004 0.276 RESID 152 (G): C 174.900 174.900 176.260 -1.360 RESID 152 (G): CA 47.200 47.200 46.815 0.385 RESID 152 (G): H 7.920 7.920 8.123 -0.203 RESID 153 (V): N 119.440 119.440 122.649 -3.209 RESID 153 (V): HA 3.470 3.470 3.559 -0.089 RESID 153 (V): C 177.700 177.700 177.647 0.053 RESID 153 (V): CA 67.800 67.800 66.274 1.526 RESID 153 (V): CB 31.700 31.700 31.839 -0.139 RESID 153 (V): H 7.390 7.390 7.633 -0.243 RESID 154 (L): N 118.990 118.990 118.963 0.027 RESID 154 (L): HA 3.910 3.910 3.853 0.057 RESID 154 (L): C 180.400 180.400 178.699 1.701 RESID 154 (L): CA 58.300 58.300 58.167 0.133 RESID 154 (L): CB 41.000 41.000 41.409 -0.409 RESID 154 (L): H 8.640 8.640 8.302 0.338 RESID 155 (E): N 120.980 120.980 119.465 1.515 RESID 155 (E): HA 4.120 4.120 4.046 0.074 RESID 155 (E): C 179.400 179.400 178.732 0.668 RESID 155 (E): CA 58.900 58.900 59.402 -0.502 RESID 155 (E): CB 29.200 29.200 29.069 0.131 RESID 155 (E): H 8.000 8.000 7.478 0.522 RESID 156 (I): N 121.830 121.830 120.426 1.404 RESID 156 (I): HA 3.580 3.580 3.747 -0.167 RESID 156 (I): C 178.000 178.000 177.725 0.275 RESID 156 (I): CA 65.500 65.500 63.951 1.549 RESID 156 (I): CB 39.600 39.600 37.531 2.069 RESID 156 (I): H 8.040 8.040 7.385 0.655 RESID 157 (A): N 121.470 121.470 122.078 -0.608 RESID 157 (A): HA 3.900 3.900 3.837 0.063 RESID 157 (A): C 178.800 178.800 179.338 -0.538 RESID 157 (A): CA 55.300 55.300 55.656 -0.356 RESID 157 (A): CB 18.100 18.100 17.844 0.256 RESID 157 (A): H 8.950 8.950 8.417 0.533 RESID 158 (K): N 118.470 118.470 118.663 -0.193 RESID 158 (K): HA 3.910 3.910 4.034 -0.124 RESID 158 (K): C 179.300 179.300 179.056 0.244 RESID 158 (K): CA 59.500 59.500 59.352 0.148 RESID 158 (K): CB 31.400 31.400 32.397 -0.997 RESID 158 (K): H 8.000 8.000 7.738 0.262 RESID 159 (K): N 118.000 118.000 119.185 -1.185 RESID 159 (K): HA 4.050 4.050 4.099 -0.049 RESID 159 (K): C 180.200 180.200 179.506 0.694 RESID 159 (K): CA 59.500 59.500 59.264 0.236 RESID 159 (K): CB 30.900 30.900 32.319 -1.419 RESID 159 (K): H 7.530 7.530 7.562 -0.032 RESID 160 (M): N 120.990 120.990 119.035 1.955 RESID 160 (M): HA 3.800 3.800 4.111 -0.311 RESID 160 (M): C 177.400 177.400 178.073 -0.673 RESID 160 (M): CA 60.600 60.600 59.770 0.830 RESID 160 (M): CB 31.800 31.800 32.458 -0.658 RESID 160 (M): H 8.660 8.660 8.434 0.226 RESID 161 (R): N 119.480 119.480 120.160 -0.680 RESID 161 (R): HA 3.800 3.800 4.197 -0.397 RESID 161 (R): C 177.900 177.900 178.562 -0.662 RESID 161 (R): CA 60.600 60.600 59.365 1.235 RESID 161 (R): CB 29.800 29.800 30.274 -0.474 RESID 161 (R): H 9.280 9.280 8.134 1.146 RESID 162 (E): N 118.700 118.700 119.924 -1.224 RESID 162 (E): HA 4.000 4.000 4.255 -0.255 RESID 162 (E): C 179.100 179.100 178.747 0.353 RESID 162 (E): CA 59.800 59.800 59.272 0.528 RESID 162 (E): CB 29.500 29.500 29.601 -0.101 RESID 162 (E): H 8.430 8.430 8.373 0.057 RESID 163 (K): N 119.310 119.310 119.338 -0.028 RESID 163 (K): HA 4.210 4.210 4.105 0.105 RESID 163 (K): C 177.900 177.900 179.230 -1.330 RESID 163 (K): CA 58.900 58.900 58.560 0.340 RESID 163 (K): CB 31.100 31.100 32.217 -1.117 RESID 163 (K): H 7.440 7.440 7.774 -0.334 RESID 164 (L): N 117.630 117.630 119.155 -1.525 RESID 164 (L): HA 3.890 3.890 4.020 -0.130 RESID 164 (L): C 178.700 178.700 178.914 -0.214 RESID 164 (L): CA 58.000 58.000 57.743 0.257 RESID 164 (L): CB 41.500 41.500 41.827 -0.327 RESID 164 (L): H 8.180 8.180 7.703 0.477 RESID 165 (Q): N 117.710 117.710 117.952 -0.242 RESID 165 (Q): HA 4.310 4.310 3.963 0.347 RESID 165 (Q): C 179.200 179.200 178.494 0.706 RESID 165 (Q): CA 58.500 58.500 59.603 -1.103 RESID 165 (Q): CB 27.500 27.500 28.488 -0.988 RESID 165 (Q): H 8.730 8.730 7.843 0.887 RESID 166 (R): N 121.410 121.410 119.846 1.564 RESID 166 (R): HA 4.190 4.190 4.112 0.078 RESID 166 (R): C 179.700 179.700 178.890 0.810 RESID 166 (R): CA 59.800 59.800 59.252 0.548 RESID 166 (R): CB 30.200 30.200 29.917 0.283 RESID 166 (R): H 8.050 8.050 7.599 0.451 RESID 167 (V): N 120.950 120.950 120.074 0.876 RESID 167 (V): HA 3.760 3.760 3.669 0.091 RESID 167 (V): C 179.200 179.200 177.886 1.314 RESID 167 (V): CA 66.400 66.400 66.617 -0.216 RESID 167 (V): CB 32.100 32.100 31.584 0.516 RESID 167 (V): H 8.190 8.190 7.516 0.674 RESID 168 (H): N 123.520 123.520 118.770 4.750 RESID 168 (H): HA 3.900 3.900 4.512 -0.612 RESID 168 (H): C 177.100 177.100 177.417 -0.317 RESID 168 (H): CA 61.300 61.300 59.431 1.869 RESID 168 (H): CB 29.900 29.900 30.255 -0.355 RESID 168 (H): H 9.240 9.240 7.842 1.398 RESID 169 (T): N 115.020 115.020 117.154 -2.134 RESID 169 (T): HA 3.860 3.860 4.198 -0.338 RESID 169 (T): C 175.700 175.700 176.406 -0.706 RESID 169 (T): CA 67.200 67.200 67.087 0.113 RESID 169 (T): CB 69.300 69.300 68.499 0.801 RESID 169 (T): H 8.750 8.750 8.795 -0.045 RESID 170 (K): N 120.300 120.300 120.028 0.272 RESID 170 (K): HA 4.000 4.000 4.017 -0.017 RESID 170 (K): C 179.300 179.300 178.921 0.379 RESID 170 (K): CA 59.100 59.100 59.495 -0.395 RESID 170 (K): CB 31.800 31.800 31.851 -0.051 RESID 170 (K): H 8.020 8.020 8.219 -0.199 RESID 171 (N): N 117.600 117.600 117.972 -0.372 RESID 171 (N): HA 4.320 4.320 4.497 -0.177 RESID 171 (N): C 175.400 175.400 177.275 -1.875 RESID 171 (N): CA 57.700 57.700 55.517 2.183 RESID 171 (N): CB 39.700 39.700 38.283 1.417 RESID 171 (N): H 7.810 7.810 7.662 0.148 RESID 172 (Y): N 121.560 121.560 122.081 -0.521 RESID 172 (Y): HA 3.890 3.890 4.130 -0.240 RESID 172 (Y): C 176.900 176.900 178.044 -1.144 RESID 172 (Y): CA 61.500 61.500 62.541 -1.041 RESID 172 (Y): CB 38.920 38.920 38.678 0.242 RESID 172 (Y): H 9.020 9.020 7.839 1.181 RESID 173 (C): N 116.050 116.050 117.121 -1.071 RESID 173 (C): C 177.100 177.100 177.195 -0.095 RESID 173 (C): CA 58.400 58.400 62.657 -4.257 RESID 173 (C): CB 38.600 38.600 26.290 12.310 RESID 173 (C): H 8.810 8.810 8.322 0.488 RESID 174 (T): N 117.190 117.190 116.863 0.327 RESID 174 (T): HA 3.880 3.880 4.043 -0.163 RESID 174 (T): C 176.000 176.000 176.802 -0.802 RESID 174 (T): CA 66.900 66.900 66.635 0.266 RESID 174 (T): CB 68.500 68.500 68.529 -0.029 RESID 174 (T): H 7.720 7.720 8.234 -0.514 RESID 175 (L): N 123.110 123.110 121.721 1.389 RESID 175 (L): HA 3.810 3.810 4.064 -0.254 RESID 175 (L): CA 58.000 58.000 57.716 0.284 RESID 175 (L): CB 41.500 41.500 41.971 -0.471 RESID 175 (L): H 7.870 7.870 8.195 -0.325 RESID 176 (K): N 117.270 117.270 117.487 -0.217 RESID 176 (K): HA 3.700 3.700 4.026 -0.326 RESID 176 (K): C 179.100 179.100 177.548 1.552 RESID 176 (K): CA 56.700 56.700 57.354 -0.654 RESID 176 (K): CB 29.900 29.900 31.498 -1.598 RESID 176 (K): H 7.900 7.900 7.606 0.294 RESID 177 (K): N 119.290 119.290 118.462 0.828 RESID 177 (K): HA 4.260 4.260 4.024 0.236 RESID 177 (K): C 178.100 178.100 178.269 -0.169 RESID 177 (K): CA 57.800 57.800 59.297 -1.497 RESID 177 (K): CB 31.800 31.800 31.644 0.156 RESID 177 (K): H 7.540 7.540 7.691 -0.151 RESID 178 (K): N 118.910 118.910 119.890 -0.980 RESID 178 (K): HA 4.050 4.050 4.067 -0.017 RESID 178 (K): C 178.100 178.100 177.625 0.475 RESID 178 (K): CA 58.000 58.000 58.871 -0.871 RESID 178 (K): CB 32.200 32.200 32.333 -0.133 RESID 178 (K): H 7.630 7.630 7.486 0.144 RESID 179 (E): N 117.950 117.950 116.771 1.179 RESID 179 (E): HA 4.110 4.110 4.167 -0.057 RESID 179 (E): C 176.700 176.700 178.902 -2.202 RESID 179 (E): CA 57.500 57.500 58.586 -1.086 RESID 179 (E): CB 29.600 29.600 29.825 -0.225 RESID 179 (E): H 7.560 7.560 8.338 -0.778 RESID 180 (N): N 116.590 116.590 115.697 0.893 RESID 180 (N): HA 4.720 4.720 4.535 0.185 RESID 180 (N): C 175.000 175.000 175.605 -0.605 RESID 180 (N): CA 52.700 52.700 54.559 -1.859 RESID 180 (N): CB 38.800 38.800 39.042 -0.242 RESID 180 (N): H 7.820 7.820 8.213 -0.393 RESID 181 (S): HA 4.450 4.450 4.140 0.310 RESID 181 (S): CA 60.400 60.400 60.176 0.224 RESID 181 (S): CB 63.500 63.500 62.021 1.479 RESID 181 (S): H 8.030 8.030 8.309 -0.279 RESID 182 (T): N 112.800 112.800 112.129 0.671 RESID 182 (T): HA 4.380 4.380 3.969 0.411 RESID 182 (T): C 174.300 174.300 173.971 0.329 RESID 182 (T): CA 61.800 61.800 63.445 -1.645 RESID 182 (T): CB 69.100 69.100 68.615 0.485 RESID 182 (T): H 8.070 8.070 8.243 -0.173 RESID 183 (F): N 123.120 123.120 119.087 4.033 RESID 183 (F): HA 4.440 4.440 4.879 -0.439 RESID 183 (F): C 175.100 175.100 175.939 -0.839 RESID 183 (F): CA 58.900 58.900 56.153 2.747 RESID 183 (F): CB 40.000 40.000 41.188 -1.188 RESID 183 (F): H 7.900 7.900 7.510 0.390 RESID 184 (T): N 119.330 119.330 110.748 8.582 RESID 184 (T): HA 4.190 4.190 4.097 0.093 RESID 184 (T): CA 60.700 60.700 63.137 -2.437 RESID 184 (T): CB 70.700 70.700 68.382 2.318 RESID 184 (T): H 7.810 7.810 8.690 -0.880 RESID 185 (D): N 123.190 123.190 118.155 5.035 RESID 185 (D): HA 4.410 4.410 4.670 -0.260 RESID 185 (D): C 176.900 176.900 175.564 1.336 RESID 185 (D): CA 53.900 53.900 53.556 0.344 RESID 185 (D): CB 44.000 44.000 41.720 2.280 RESID 185 (D): H 8.000 8.000 8.445 -0.445 RESID 186 (E): HA 4.480 4.480 4.192 0.288 RESID 186 (E): CA 58.800 58.800 56.906 1.894 RESID 186 (E): CB 28.100 28.100 30.194 -2.094 RESID 189 (K): N 118.150 118.150 121.787 -3.637 RESID 189 (K): HA 4.220 4.220 4.088 0.132 RESID 189 (K): C 177.500 177.500 176.882 0.618 RESID 189 (K): CA 58.000 58.000 58.330 -0.330 RESID 189 (K): CB 32.600 32.600 32.705 -0.105 RESID 189 (K): H 8.890 8.890 8.020 0.870 RESID 190 (N): N 116.210 116.210 118.868 -2.658 RESID 190 (N): HA 4.960 4.960 4.659 0.301 RESID 190 (N): C 174.900 174.900 175.093 -0.193 RESID 190 (N): CA 52.900 52.900 52.915 -0.015 RESID 190 (N): CB 38.400 38.400 38.853 -0.453 RESID 190 (N): H 8.030 8.030 8.394 -0.364 N HA C CA CB H RESID 26 (G): -1.236 ----- ----- -1.296 ----- -0.154 RESID 27 (L): -4.805 0.124 0.582 -2.115 -0.398 0.151 RESID 28 (T): 4.231 0.596 0.774 -2.087 5.418 1.399 RESID 29 (G): -1.421 ----- -0.764 1.340 ----- 0.129 RESID 30 (A): ----- 0.141 ----- 0.401 0.638 ----- RESID 31 (T): -0.971 -0.167 -1.126 0.341 0.249 -0.054 RESID 32 (K): -0.973 -0.418 -1.515 1.106 0.626 -0.798 RESID 33 (I): -3.743 0.054 0.879 -1.883 0.351 -1.071 RESID 34 (R): -0.704 -0.014 0.760 0.012 0.377 0.538 RESID 35 (L): -3.132 -0.014 -0.043 -0.109 -0.174 0.701 RESID 36 (E): -1.883 0.031 1.084 0.195 -1.367 -0.280 RESID 37 (R): 1.537 0.182 -0.608 -1.024 -0.112 -0.682 RESID 38 (S): 1.284 0.022 1.232 1.224 0.036 -0.140 RESID 39 (A): -0.214 -0.208 -0.608 -0.225 -0.469 -0.154 RESID 40 (K): 3.390 0.075 -0.288 -0.608 0.134 -0.374 RESID 41 (D): -0.827 -0.135 1.252 1.040 -0.689 0.627 RESID 42 (I): -2.054 0.035 -0.421 -0.196 0.225 -0.557 RESID 43 (T): 0.314 -0.285 1.309 0.740 -0.783 0.042 RESID 44 (D): 1.248 0.025 0.819 -0.282 -0.316 1.129 RESID 45 (E): 3.672 0.197 -0.592 -0.660 -0.611 -0.050 RESID 46 (I): 5.181 -0.134 -0.237 1.373 -0.391 1.020 RESID 47 (D): 0.043 0.057 0.604 0.432 -0.958 -0.067 RESID 48 (A): 2.155 0.034 1.058 0.833 -0.358 0.317 RESID 49 (I): 3.955 -0.261 0.179 1.129 -0.254 1.307 RESID 50 (K): 1.333 0.016 1.241 0.689 0.138 0.751 RESID 51 (K): 2.024 0.079 0.060 0.059 -0.949 0.586 RESID 52 (D): 3.644 -0.004 0.721 0.551 0.746 0.424 RESID 53 (A): 0.444 -0.619 0.035 0.821 -0.314 1.097 RESID 54 (A): -0.811 0.083 3.009 0.476 -0.430 0.298 RESID 55 (L): 2.498 0.096 1.615 0.563 -0.018 0.412 RESID 56 (K): 0.068 -0.251 -0.030 1.556 -0.058 0.210 RESID 57 (G): -2.573 ----- 0.457 1.060 ----- -0.870 RESID 58 (V): -1.903 -0.379 -1.274 0.921 -0.483 0.105 RESID 59 (N): -1.782 0.017 0.421 -2.046 0.654 -0.247 RESID 60 (F): -0.202 -0.002 0.979 -0.267 -0.416 0.456 RESID 61 (D): 0.486 0.015 -0.676 0.863 -1.067 0.447 RESID 62 (A): 2.399 0.212 0.910 -1.002 0.905 -0.828 RESID 63 (F): -4.912 -0.016 1.251 -1.008 -0.982 -0.431 RESID 64 (K): -5.682 0.029 1.318 0.265 -1.004 0.214 RESID 65 (D): 2.972 0.226 1.121 -0.470 -0.634 -0.128 RESID 66 (K): 0.488 0.143 0.509 -0.848 1.212 -0.038 RESID 67 (K): -2.093 -0.129 -0.143 1.274 -1.844 0.504 RESID 68 (T): -2.391 0.180 -0.093 -1.888 0.931 -0.523 RESID 69 (G): 1.868 ----- ----- 0.577 ----- 0.472 RESID 70 (S): ----- ----- ----- -0.646 0.913 ----- RESID 71 (G): 3.392 ----- ----- -0.748 ----- -0.028 RESID 72 (V): -1.506 0.031 0.695 -0.122 0.341 0.235 RESID 73 (S): -0.759 ----- 2.968 -0.954 0.143 0.132 RESID 74 (E): 3.646 0.328 ----- -1.515 1.385 -0.186 RESID 75 (N): 1.951 0.347 -0.513 -2.272 0.420 -0.022 RESID 76 (P): ----- -0.199 ----- 1.149 0.192 ----- RESID 77 (F): -2.309 0.091 0.461 -0.607 0.082 0.419 RESID 78 (I): 0.990 0.098 0.201 -0.982 -0.287 0.113 RESID 79 (L): -1.153 0.470 0.144 -0.595 -0.134 -0.469 RESID 80 (E): 0.705 -0.178 -0.102 0.379 0.164 0.041 RESID 81 (A): -0.393 -0.093 0.509 0.420 0.860 0.916 RESID 82 (K): -1.870 -0.160 1.669 1.868 -0.271 0.155 RESID 83 (V): 4.788 -0.379 -0.359 2.009 -0.388 0.716 RESID 84 (R): 1.740 ----- 1.224 0.807 1.778 1.083 RESID 85 (A): -1.865 -0.283 0.616 -0.391 0.591 1.242 RESID 86 (T): -2.826 -0.114 1.115 0.740 -0.314 0.424 RESID 87 (T): 0.928 -0.063 0.519 -0.036 0.095 0.435 RESID 88 (V): -1.410 0.240 0.891 -0.468 0.427 -0.025 RESID 89 (A): 2.823 0.331 0.527 -0.527 1.333 0.768 RESID 90 (E): 2.233 -0.332 -1.622 0.330 -1.023 0.455 RESID 91 (K): -2.042 -0.170 0.182 1.537 -0.161 -0.481 RESID 92 (F): -0.141 0.156 -2.849 -0.806 -0.340 -0.695 RESID 93 (V): 2.168 -0.403 -0.393 0.853 1.018 0.171 RESID 94 (I): 0.317 -0.091 -0.122 0.296 0.133 0.707 RESID 95 (A): 0.088 0.050 0.317 0.727 -0.457 -0.600 RESID 96 (I): 0.660 -0.232 -0.580 -1.089 -3.156 0.442 RESID 97 (E): -1.058 -0.174 1.537 -0.075 0.491 0.757 RESID 98 (E): 0.918 -0.154 1.695 0.923 0.630 0.975 RESID 99 (E): -0.419 0.073 -0.088 -0.112 -0.265 0.435 RESID 100 (A): 0.727 -0.116 -0.228 0.876 -1.415 0.941 RESID 101 (T): -2.468 -0.327 ----- 1.786 0.105 0.286 RESID 102 (K): 2.813 -0.034 ----- 0.517 0.172 0.225 RESID 103 (L): -1.140 0.326 0.921 -0.940 1.170 -0.349 RESID 104 (K): 3.638 -0.033 0.861 3.068 1.248 -0.153 RESID 105 (E): -6.336 0.235 1.730 0.025 3.025 0.233 RESID 106 (T): -7.901 0.092 1.918 -0.415 0.917 -0.806 RESID 107 (G): 2.345 ----- -1.568 -0.225 ----- 0.738 RESID 108 (S): 5.292 ----- ----- -2.474 3.503 0.595 RESID 109 (S): ----- -0.478 0.766 2.060 -0.702 ----- RESID 110 (G): -1.862 ----- 1.206 -0.321 ----- 0.046 RESID 111 (E): 0.804 -0.367 -0.719 0.505 -0.103 -1.286 RESID 112 (F): -1.312 0.187 0.730 0.001 -0.760 -0.517 RESID 113 (S): -0.355 0.187 2.779 0.594 -0.175 0.318 RESID 114 (A): -0.839 0.081 1.847 -0.067 0.049 -0.588 RESID 115 (M): 0.149 -0.241 0.111 2.508 -1.598 -0.291 RESID 116 (Y): -1.466 0.102 -1.109 0.645 -0.192 -0.019 RESID 117 (D): 0.607 -0.327 0.341 0.075 -0.172 0.178 RESID 118 (L): -1.753 0.071 -0.628 0.315 1.097 -0.018 RESID 119 (M): -0.553 -0.113 -0.710 2.795 2.587 0.296 RESID 120 (F): -0.466 -0.370 1.112 0.371 0.105 1.303 RESID 121 (E): 0.451 -0.130 2.496 0.447 -0.488 0.280 RESID 122 (V): -1.392 0.001 -0.478 -0.257 -0.613 0.290 RESID 123 (S): 0.591 0.174 -1.399 0.867 ----- 0.368 RESID 124 (K): -1.631 -0.129 -0.890 1.731 -1.427 -0.480 RESID 125 (P): ----- 0.086 ----- -0.494 -0.684 ----- RESID 126 (L): -0.378 -0.138 -0.915 0.683 0.604 -0.976 RESID 127 (Q): 0.563 ----- 2.837 -0.298 0.718 0.094 RESID 128 (K): 3.728 -0.119 -0.562 1.176 -0.541 -0.045 RESID 129 (L): 1.503 -0.763 -1.799 -0.884 -1.994 -0.253 RESID 130 (G): -3.966 ----- 1.743 -0.254 ----- -0.621 RESID 131 (I): -1.422 0.490 -0.175 -1.536 -1.185 -1.116 RESID 132 (Q): -1.804 -0.347 0.897 2.071 -2.047 -0.086 RESID 133 (E): -4.954 0.152 0.908 -0.417 -0.465 0.412 RESID 134 (M): 1.336 0.167 0.254 -0.567 1.080 -0.837 RESID 135 (T): -2.533 -0.124 0.127 -0.472 -0.402 0.297 RESID 136 (K): 1.828 -0.115 -1.662 -1.224 -0.396 -0.237 RESID 137 (T): -1.431 0.035 0.455 0.501 0.360 0.101 RESID 138 (V): -1.153 0.007 -0.348 1.452 0.555 -0.249 RESID 139 (S): 1.622 0.252 1.875 0.329 -0.545 0.656 RESID 140 (D): 1.260 -0.109 2.452 1.035 -1.171 0.870 RESID 141 (A): 0.721 0.058 0.688 -0.068 0.591 -0.172 RESID 142 (A): 1.944 0.047 -0.308 -1.179 -0.198 0.386 RESID 143 (E): 0.280 -0.103 -0.560 -0.033 0.303 -0.281 RESID 144 (E): -2.313 0.014 -0.873 -1.370 0.983 -0.644 RESID 145 (N): 1.749 0.011 12.550 -0.731 1.781 0.103 RESID 146 (P): ----- 0.111 ----- -1.143 0.116 ----- RESID 147 (P): ----- 0.196 ----- -0.902 -3.483 ----- RESID 148 (T): -8.267 0.067 0.670 0.452 -0.892 -0.262 RESID 149 (T): -3.295 0.052 0.095 -1.350 3.058 0.228 RESID 150 (A): -0.195 -0.609 ----- -0.096 0.010 -0.853 RESID 151 (Q): -3.752 -0.316 0.389 0.037 -1.133 0.356 RESID 152 (G): 0.276 ----- -1.360 0.385 ----- -0.203 RESID 153 (V): -3.209 -0.089 0.053 1.526 -0.139 -0.243 RESID 154 (L): 0.027 0.057 1.701 0.133 -0.409 0.338 RESID 155 (E): 1.515 0.074 0.668 -0.502 0.131 0.522 RESID 156 (I): 1.404 -0.167 0.275 1.549 2.069 0.655 RESID 157 (A): -0.608 0.063 -0.538 -0.356 0.256 0.533 RESID 158 (K): -0.193 -0.124 0.244 0.148 -0.997 0.262 RESID 159 (K): -1.185 -0.049 0.694 0.236 -1.419 -0.032 RESID 160 (M): 1.955 -0.311 -0.673 0.830 -0.658 0.226 RESID 161 (R): -0.680 -0.397 -0.662 1.235 -0.474 1.146 RESID 162 (E): -1.224 -0.255 0.353 0.528 -0.101 0.057 RESID 163 (K): -0.028 0.105 -1.330 0.340 -1.117 -0.334 RESID 164 (L): -1.525 -0.130 -0.214 0.257 -0.327 0.477 RESID 165 (Q): -0.242 0.347 0.706 -1.103 -0.988 0.887 RESID 166 (R): 1.564 0.078 0.810 0.548 0.283 0.451 RESID 167 (V): 0.876 0.091 1.314 -0.216 0.516 0.674 RESID 168 (H): 4.750 -0.612 -0.317 1.869 -0.355 1.398 RESID 169 (T): -2.134 -0.338 -0.706 0.113 0.801 -0.045 RESID 170 (K): 0.272 -0.017 0.379 -0.395 -0.051 -0.199 RESID 171 (N): -0.372 -0.177 -1.875 2.183 1.417 0.148 RESID 172 (Y): -0.521 -0.240 -1.144 -1.041 0.242 1.181 RESID 173 (C): -1.071 ----- -0.095 -4.257 12.310 0.488 RESID 174 (T): 0.327 -0.163 -0.802 0.266 -0.029 -0.514 RESID 175 (L): 1.389 -0.254 ----- 0.284 -0.471 -0.325 RESID 176 (K): -0.217 -0.326 1.552 -0.654 -1.598 0.294 RESID 177 (K): 0.828 0.236 -0.169 -1.497 0.156 -0.151 RESID 178 (K): -0.980 -0.017 0.475 -0.871 -0.133 0.144 RESID 179 (E): 1.179 -0.057 -2.202 -1.086 -0.225 -0.778 RESID 180 (N): 0.893 0.185 -0.605 -1.859 -0.242 -0.393 RESID 181 (S): ----- 0.310 ----- 0.224 1.479 -0.279 RESID 182 (T): 0.671 0.411 0.329 -1.645 0.485 -0.173 RESID 183 (F): 4.033 -0.439 -0.839 2.747 -1.188 0.390 RESID 184 (T): 8.582 0.093 ----- -2.437 2.318 -0.880 RESID 185 (D): 5.035 -0.260 1.336 0.344 2.280 -0.445 RESID 186 (E): ----- 0.288 ----- 1.894 -2.094 ----- RESID 189 (K): -3.637 0.132 0.618 -0.330 -0.105 0.870 RESID 190 (N): -2.658 0.301 -0.193 -0.015 -0.453 -0.364 DATA CS_STAT_INFO N RMS: 2.487 ppm Count: 155 Average Difference: 0.034 +/- 2.495 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 165 Average Difference: 0.044 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.507 ppm Count: 145 Average Difference: -0.345 +/- 1.472 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 164 Average Difference: -0.061 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.493 ppm Count: 154 Average Difference: -0.092 +/- 1.495 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 156 Average Difference: -0.120 +/- 0.559 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 25 (A): N 125.000 125.000 126.010 -1.010 RESID 25 (A): HA 4.370 4.370 4.533 -0.163 RESID 25 (A): CA 52.300 52.300 52.326 -0.026 RESID 25 (A): CB 19.700 19.700 19.613 0.087 RESID 25 (A): H 8.690 8.690 8.225 0.465 RESID 26 (G): N 106.920 106.920 107.562 -0.642 RESID 26 (G): CA 44.000 44.000 45.538 -1.538 RESID 26 (G): H 7.940 7.940 7.822 0.118 RESID 27 (L): N 119.140 119.140 121.226 -2.086 RESID 27 (L): HA 4.410 4.410 3.891 0.519 RESID 27 (L): C 177.100 177.100 176.808 0.292 RESID 27 (L): CA 54.400 54.400 54.754 -0.354 RESID 27 (L): CB 42.100 42.100 40.592 1.508 RESID 27 (L): H 8.210 8.210 8.380 -0.170 RESID 28 (T): N 112.940 112.940 109.458 3.482 RESID 28 (T): HA 4.650 4.650 4.130 0.520 RESID 28 (T): C 175.500 175.500 175.290 0.210 RESID 28 (T): CA 60.100 60.100 62.569 -2.469 RESID 28 (T): CB 72.600 72.600 69.452 3.148 RESID 28 (T): H 9.220 9.220 7.392 1.828 RESID 29 (G): N 108.230 108.230 107.184 1.046 RESID 29 (G): C 174.800 174.800 175.610 -0.810 RESID 29 (G): CA 46.000 46.000 44.110 1.890 RESID 29 (G): H 8.520 8.520 8.259 0.261 RESID 30 (A): HA 4.040 4.040 4.093 -0.053 RESID 30 (A): CA 54.800 54.800 54.264 0.536 RESID 30 (A): CB 18.200 18.200 18.863 -0.663 RESID 31 (T): N 116.970 116.970 113.572 3.398 RESID 31 (T): HA 3.740 3.740 3.922 -0.182 RESID 31 (T): C 175.300 175.300 176.191 -0.891 RESID 31 (T): CA 67.000 67.000 65.718 1.282 RESID 31 (T): CB 68.700 68.700 68.422 0.278 RESID 31 (T): H 8.110 8.110 8.001 0.109 RESID 32 (K): N 120.540 120.540 122.105 -1.565 RESID 32 (K): HA 3.590 3.590 4.098 -0.508 RESID 32 (K): C 176.900 176.900 178.430 -1.530 RESID 32 (K): CA 59.800 59.800 59.457 0.343 RESID 32 (K): CB 32.400 32.400 32.124 0.276 RESID 32 (K): H 6.860 6.860 7.877 -1.017 RESID 33 (I): N 115.940 115.940 119.559 -3.619 RESID 33 (I): HA 3.710 3.710 4.076 -0.366 RESID 33 (I): C 179.000 179.000 178.486 0.514 RESID 33 (I): CA 64.000 64.000 64.317 -0.317 RESID 33 (I): CB 38.000 38.000 37.651 0.349 RESID 33 (I): H 7.380 7.380 7.444 -0.064 RESID 34 (R): N 118.350 118.350 119.770 -1.420 RESID 34 (R): HA 4.040 4.040 4.096 -0.056 RESID 34 (R): C 180.000 180.000 178.988 1.012 RESID 34 (R): CA 59.400 59.400 59.315 0.085 RESID 34 (R): CB 30.300 30.300 30.174 0.126 RESID 34 (R): H 8.250 8.250 7.581 0.669 RESID 35 (L): N 117.420 117.420 121.305 -3.885 RESID 35 (L): HA 4.170 4.170 4.176 -0.006 RESID 35 (L): C 179.000 179.000 178.580 0.420 RESID 35 (L): CA 58.000 58.000 57.983 0.017 RESID 35 (L): CB 40.800 40.800 42.086 -1.286 RESID 35 (L): H 8.340 8.340 7.908 0.432 RESID 36 (E): N 117.890 117.890 117.924 -0.034 RESID 36 (E): HA 4.020 4.020 4.049 -0.029 RESID 36 (E): C 180.100 180.100 178.933 1.167 RESID 36 (E): CA 60.200 60.200 59.049 1.151 RESID 36 (E): CB 28.300 28.300 29.209 -0.909 RESID 36 (E): H 8.610 8.610 8.559 0.051 RESID 37 (R): N 121.100 121.100 120.710 0.390 RESID 37 (R): HA 4.240 4.240 4.016 0.224 RESID 37 (R): C 178.100 178.100 178.710 -0.610 RESID 37 (R): CA 58.500 58.500 59.515 -1.015 RESID 37 (R): CB 30.200 30.200 30.395 -0.195 RESID 37 (R): H 7.980 7.980 8.544 -0.564 RESID 38 (S): N 115.420 115.420 114.212 1.208 RESID 38 (S): HA 4.380 4.380 4.482 -0.102 RESID 38 (S): C 177.300 177.300 175.393 1.907 RESID 38 (S): CA 62.200 62.200 60.800 1.400 RESID 38 (S): CB 63.200 63.200 63.140 0.060 RESID 38 (S): H 8.230 8.230 8.040 0.190 RESID 39 (A): N 123.970 123.970 122.804 1.166 RESID 39 (A): HA 3.630 3.630 4.123 -0.493 RESID 39 (A): C 179.500 179.500 179.358 0.142 RESID 39 (A): CA 54.700 54.700 53.825 0.875 RESID 39 (A): CB 18.000 18.000 18.663 -0.663 RESID 39 (A): H 8.280 8.280 7.280 1.000 RESID 40 (K): N 121.690 121.690 120.057 1.633 RESID 40 (K): HA 4.090 4.090 3.972 0.118 RESID 40 (K): C 178.000 178.000 177.826 0.174 RESID 40 (K): CA 58.400 58.400 59.466 -1.066 RESID 40 (K): CB 31.800 31.800 32.390 -0.590 RESID 40 (K): H 7.930 7.930 8.095 -0.165 RESID 41 (D): N 118.730 118.730 117.757 0.973 RESID 41 (D): HA 4.360 4.360 4.454 -0.094 RESID 41 (D): C 179.900 179.900 178.318 1.582 RESID 41 (D): CA 57.700 57.700 56.558 1.142 RESID 41 (D): CB 39.600 39.600 39.656 -0.056 RESID 41 (D): H 8.320 8.320 7.843 0.477 RESID 42 (I): N 118.180 118.180 120.325 -2.145 RESID 42 (I): HA 3.690 3.690 3.700 -0.010 RESID 42 (I): C 177.400 177.400 177.811 -0.411 RESID 42 (I): CA 65.200 65.200 65.126 0.074 RESID 42 (I): CB 37.900 37.900 37.673 0.227 RESID 42 (I): H 7.420 7.420 7.477 -0.057 RESID 43 (T): N 113.360 113.360 112.818 0.542 RESID 43 (T): HA 3.770 3.770 4.013 -0.243 RESID 43 (T): C 177.800 177.800 176.290 1.510 RESID 43 (T): CA 66.400 66.400 65.649 0.751 RESID 43 (T): CB 67.400 67.400 68.138 -0.738 RESID 43 (T): H 7.610 7.610 7.619 -0.009 RESID 44 (D): N 123.650 123.650 122.003 1.647 RESID 44 (D): HA 4.410 4.410 4.374 0.036 RESID 44 (D): C 179.200 179.200 178.334 0.866 RESID 44 (D): CA 57.200 57.200 57.312 -0.112 RESID 44 (D): CB 39.600 39.600 40.726 -1.126 RESID 44 (D): H 9.260 9.260 7.770 1.490 RESID 45 (E): N 123.560 123.560 118.858 4.702 RESID 45 (E): HA 4.370 4.370 4.121 0.249 RESID 45 (E): C 178.500 178.500 179.371 -0.871 RESID 45 (E): CA 58.200 58.200 58.858 -0.659 RESID 45 (E): CB 29.200 29.200 29.755 -0.555 RESID 45 (E): H 7.750 7.750 8.037 -0.287 RESID 46 (I): N 119.940 119.940 115.005 4.935 RESID 46 (I): HA 3.620 3.620 3.729 -0.109 RESID 46 (I): C 177.600 177.600 177.327 0.273 RESID 46 (I): CA 65.600 65.600 64.397 1.202 RESID 46 (I): CB 37.000 37.000 37.348 -0.348 RESID 46 (I): H 8.360 8.360 7.359 1.001 RESID 47 (D): N 120.730 120.730 120.796 -0.066 RESID 47 (D): HA 4.400 4.400 4.274 0.126 RESID 47 (D): C 178.900 178.900 177.751 1.149 RESID 47 (D): CA 57.500 57.500 57.363 0.137 RESID 47 (D): CB 39.900 39.900 41.089 -1.189 RESID 47 (D): H 8.280 8.280 8.142 0.138 RESID 48 (A): N 123.870 123.870 121.466 2.404 RESID 48 (A): HA 4.120 4.120 4.085 0.035 RESID 48 (A): C 180.400 180.400 179.712 0.688 RESID 48 (A): CA 55.500 55.500 54.665 0.835 RESID 48 (A): CB 17.800 17.800 18.291 -0.491 RESID 48 (A): H 7.880 7.880 7.505 0.375 RESID 49 (I): N 121.970 121.970 118.261 3.709 RESID 49 (I): HA 3.730 3.730 3.618 0.112 RESID 49 (I): C 178.400 178.400 177.424 0.976 RESID 49 (I): CA 65.900 65.900 64.936 0.964 RESID 49 (I): CB 37.500 37.500 37.739 -0.239 RESID 49 (I): H 8.710 8.710 7.246 1.464 RESID 50 (K): N 119.820 119.820 118.729 1.091 RESID 50 (K): HA 3.880 3.880 3.445 0.435 RESID 50 (K): C 179.900 179.900 178.464 1.436 RESID 50 (K): CA 60.400 60.400 58.734 1.666 RESID 50 (K): CB 31.900 31.900 30.686 1.214 RESID 50 (K): H 8.540 8.540 8.005 0.535 RESID 51 (K): N 121.960 121.960 118.799 3.161 RESID 51 (K): HA 4.090 4.090 3.912 0.178 RESID 51 (K): C 179.200 179.200 178.689 0.511 RESID 51 (K): CA 59.300 59.300 59.372 -0.072 RESID 51 (K): CB 31.400 31.400 32.104 -0.704 RESID 51 (K): H 8.070 8.070 7.358 0.712 RESID 52 (D): N 121.710 121.710 119.148 2.562 RESID 52 (D): HA 4.470 4.470 4.470 0.000 RESID 52 (D): C 178.500 178.500 177.942 0.558 RESID 52 (D): CA 57.000 57.000 56.866 0.134 RESID 52 (D): CB 41.000 41.000 40.770 0.230 RESID 52 (D): H 8.340 8.340 7.512 0.828 RESID 53 (A): N 121.990 121.990 121.116 0.874 RESID 53 (A): HA 3.340 3.340 4.248 -0.908 RESID 53 (A): C 179.500 179.500 179.101 0.399 RESID 53 (A): CA 55.100 55.100 54.748 0.352 RESID 53 (A): CB 18.100 18.100 18.792 -0.692 RESID 53 (A): H 8.800 8.800 7.760 1.040 RESID 54 (A): N 119.970 119.970 119.657 0.313 RESID 54 (A): HA 4.150 4.150 4.108 0.042 RESID 54 (A): C 181.600 181.600 179.355 2.245 RESID 54 (A): CA 54.700 54.700 54.057 0.643 RESID 54 (A): CB 17.800 17.800 18.778 -0.978 RESID 54 (A): H 7.730 7.730 7.422 0.308 RESID 55 (L): N 119.660 119.660 117.291 2.369 RESID 55 (L): HA 4.140 4.140 4.019 0.121 RESID 55 (L): C 179.100 179.100 178.228 0.872 RESID 55 (L): CA 57.000 57.000 57.034 -0.034 RESID 55 (L): CB 41.900 41.900 42.258 -0.358 RESID 55 (L): H 7.660 7.660 7.589 0.071 RESID 56 (K): N 117.160 117.160 111.273 5.887 RESID 56 (K): HA 4.210 4.210 4.361 -0.151 RESID 56 (K): C 176.600 176.600 176.990 -0.390 RESID 56 (K): CA 56.100 56.100 56.502 -0.403 RESID 56 (K): CB 33.200 33.200 32.811 0.389 RESID 56 (K): H 7.610 7.610 7.526 0.084 RESID 57 (G): N 108.680 108.680 111.320 -2.640 RESID 57 (G): C 174.400 174.400 173.925 0.475 RESID 57 (G): CA 46.200 46.200 45.211 0.989 RESID 57 (G): H 7.710 7.710 7.710 -0.000 RESID 58 (V): N 121.000 121.000 120.350 0.650 RESID 58 (V): HA 3.900 3.900 3.577 0.323 RESID 58 (V): C 174.200 174.200 174.820 -0.620 RESID 58 (V): CA 61.500 61.500 63.530 -2.030 RESID 58 (V): CB 32.800 32.800 32.181 0.619 RESID 58 (V): H 7.990 7.990 8.145 -0.155 RESID 59 (N): N 124.960 124.960 119.548 5.412 RESID 59 (N): HA 4.670 4.670 4.688 -0.018 RESID 59 (N): C 175.700 175.700 175.111 0.589 RESID 59 (N): CA 51.600 51.600 53.250 -1.650 RESID 59 (N): CB 39.100 39.100 39.081 0.019 RESID 59 (N): H 8.460 8.460 8.336 0.124 RESID 60 (F): N 124.460 124.460 122.010 2.450 RESID 60 (F): HA 4.140 4.140 4.442 -0.302 RESID 60 (F): C 177.000 177.000 176.344 0.656 RESID 60 (F): CA 60.400 60.400 59.009 1.391 RESID 60 (F): CB 39.200 39.200 40.719 -1.519 RESID 60 (F): H 8.780 8.780 8.260 0.520 RESID 61 (D): N 119.270 119.270 119.113 0.157 RESID 61 (D): HA 4.490 4.490 4.072 0.418 RESID 61 (D): C 177.000 177.000 176.086 0.914 RESID 61 (D): CA 55.500 55.500 55.570 -0.070 RESID 61 (D): CB 40.000 40.000 40.490 -0.491 RESID 61 (D): H 8.400 8.400 7.276 1.124 RESID 62 (A): N 122.020 122.020 123.583 -1.563 RESID 62 (A): HA 4.200 4.200 3.988 0.212 RESID 62 (A): C 178.300 178.300 176.922 1.378 RESID 62 (A): CA 52.900 52.900 53.325 -0.425 RESID 62 (A): CB 18.500 18.500 17.761 0.739 RESID 62 (A): H 7.740 7.740 8.304 -0.564 RESID 63 (F): N 116.940 116.940 118.606 -1.666 RESID 63 (F): HA 4.380 4.380 4.214 0.166 RESID 63 (F): C 176.100 176.100 174.928 1.172 RESID 63 (F): CA 58.300 58.300 58.275 0.025 RESID 63 (F): CB 38.800 38.800 38.808 -0.008 RESID 63 (F): H 7.730 7.730 8.255 -0.525 RESID 64 (K): N 119.840 119.840 124.195 -4.355 RESID 64 (K): HA 4.220 4.220 4.571 -0.351 RESID 64 (K): C 176.100 176.100 176.313 -0.213 RESID 64 (K): CA 56.600 56.600 55.968 0.632 RESID 64 (K): CB 32.900 32.900 33.510 -0.610 RESID 64 (K): H 7.650 7.650 7.613 0.037 RESID 65 (D): N 120.770 120.770 119.192 1.578 RESID 65 (D): HA 4.570 4.570 4.571 -0.001 RESID 65 (D): C 176.100 176.100 176.463 -0.363 RESID 65 (D): CA 54.200 54.200 56.068 -1.868 RESID 65 (D): CB 40.900 40.900 41.020 -0.120 RESID 65 (D): H 8.030 8.030 8.414 -0.384 RESID 66 (K): N 122.070 122.070 118.789 3.281 RESID 66 (K): HA 4.280 4.280 4.131 0.149 RESID 66 (K): C 176.800 176.800 176.917 -0.117 RESID 66 (K): CA 56.500 56.500 57.202 -0.702 RESID 66 (K): CB 32.800 32.800 32.730 0.070 RESID 66 (K): H 8.180 8.180 7.953 0.227 RESID 67 (K): N 122.170 122.170 118.793 3.377 RESID 67 (K): HA 4.350 4.350 4.112 0.238 RESID 67 (K): C 177.000 177.000 176.145 0.855 RESID 67 (K): CA 56.600 56.600 56.979 -0.379 RESID 67 (K): CB 32.800 32.800 31.963 0.837 RESID 67 (K): H 8.460 8.460 7.802 0.658 RESID 68 (T): N 114.390 114.390 117.250 -2.860 RESID 68 (T): HA 4.330 4.330 4.544 -0.214 RESID 68 (T): C 175.200 175.200 175.573 -0.373 RESID 68 (T): CA 62.000 62.000 62.536 -0.536 RESID 68 (T): CB 69.900 69.900 69.249 0.651 RESID 68 (T): H 8.120 8.120 8.187 -0.067 RESID 69 (G): N 111.200 111.200 110.922 0.278 RESID 69 (G): CA 45.200 45.200 45.340 -0.140 RESID 69 (G): H 8.450 8.450 7.669 0.781 RESID 70 (S): CA 58.400 58.400 58.337 0.063 RESID 70 (S): CB 64.000 64.000 63.612 0.388 RESID 71 (G): N 111.200 111.200 112.477 -1.277 RESID 71 (G): CA 45.000 45.000 46.306 -1.306 RESID 71 (G): H 8.580 8.580 8.923 -0.343 RESID 72 (V): N 118.910 118.910 119.980 -1.070 RESID 72 (V): HA 4.130 4.130 4.518 -0.388 RESID 72 (V): C 176.100 176.100 174.070 2.030 RESID 72 (V): CA 62.100 62.100 59.759 2.341 RESID 72 (V): CB 32.500 32.500 31.618 0.882 RESID 72 (V): H 7.860 7.860 7.868 -0.008 RESID 73 (S): N 118.500 118.500 122.992 -4.492 RESID 73 (S): C 176.100 176.100 174.636 1.464 RESID 73 (S): CA 58.300 58.300 57.901 0.399 RESID 73 (S): CB 63.800 63.800 63.737 0.062 RESID 73 (S): H 8.300 8.300 8.577 -0.277 RESID 74 (E): N 122.560 122.560 124.335 -1.775 RESID 74 (E): HA 4.270 4.270 3.906 0.364 RESID 74 (E): CA 55.700 55.700 58.976 -3.276 RESID 74 (E): CB 30.500 30.500 28.460 2.040 RESID 74 (E): H 8.360 8.360 9.013 -0.653 RESID 75 (N): N 122.830 122.830 119.986 2.844 RESID 75 (N): HA 4.820 4.820 5.156 -0.336 RESID 75 (N): C 174.800 174.800 173.764 1.036 RESID 75 (N): CA 51.400 51.400 50.912 0.488 RESID 75 (N): CB 39.200 39.200 39.051 0.149 RESID 75 (N): H 8.450 8.450 8.176 0.274 RESID 76 (P): HA 4.180 4.180 4.734 -0.554 RESID 76 (P): CA 65.200 65.200 63.935 1.265 RESID 76 (P): CB 32.000 32.000 32.241 -0.241 RESID 77 (F): N 118.060 118.060 120.429 -2.369 RESID 77 (F): HA 4.270 4.270 4.295 -0.025 RESID 77 (F): C 177.500 177.500 177.358 0.142 RESID 77 (F): CA 61.500 61.500 61.396 0.104 RESID 77 (F): CB 39.400 39.400 39.318 0.082 RESID 77 (F): H 8.430 8.430 8.012 0.418 RESID 78 (I): N 119.350 119.350 118.906 0.444 RESID 78 (I): HA 3.500 3.500 3.905 -0.405 RESID 78 (I): C 177.400 177.400 176.886 0.514 RESID 78 (I): CA 63.500 63.500 63.489 0.011 RESID 78 (I): CB 37.000 37.000 37.972 -0.972 RESID 78 (I): H 7.540 7.540 7.761 -0.221 RESID 79 (L): N 118.450 118.450 120.165 -1.715 RESID 79 (L): HA 4.150 4.150 4.164 -0.014 RESID 79 (L): C 179.200 179.200 178.711 0.489 RESID 79 (L): CA 57.800 57.800 58.095 -0.295 RESID 79 (L): CB 41.100 41.100 41.724 -0.624 RESID 79 (L): H 7.260 7.260 7.575 -0.315 RESID 80 (E): N 117.980 117.980 118.159 -0.179 RESID 80 (E): HA 3.650 3.650 3.843 -0.193 RESID 80 (E): C 178.700 178.700 178.473 0.227 RESID 80 (E): CA 59.300 59.300 58.864 0.436 RESID 80 (E): CB 29.500 29.500 29.175 0.325 RESID 80 (E): H 7.890 7.890 7.697 0.193 RESID 81 (A): N 122.040 122.040 122.024 0.016 RESID 81 (A): HA 3.800 3.800 4.032 -0.232 RESID 81 (A): C 179.500 179.500 179.186 0.314 RESID 81 (A): CA 55.200 55.200 55.288 -0.088 RESID 81 (A): CB 18.800 18.800 18.270 0.530 RESID 81 (A): H 8.400 8.400 7.575 0.825 RESID 82 (K): N 116.000 116.000 118.402 -2.402 RESID 82 (K): HA 3.850 3.850 4.075 -0.225 RESID 82 (K): C 180.300 180.300 178.553 1.747 RESID 82 (K): CA 61.100 61.100 59.322 1.778 RESID 82 (K): CB 32.200 32.200 32.145 0.055 RESID 82 (K): H 8.000 8.000 7.850 0.150 RESID 83 (V): N 122.920 122.920 116.850 6.070 RESID 83 (V): HA 3.330 3.330 3.809 -0.479 RESID 83 (V): C 178.300 178.300 178.546 -0.246 RESID 83 (V): CA 67.900 67.900 65.681 2.219 RESID 83 (V): CB 31.200 31.200 31.375 -0.174 RESID 83 (V): H 8.110 8.110 7.136 0.974 RESID 84 (R): N 121.770 121.770 119.468 2.302 RESID 84 (R): C 179.500 179.500 178.539 0.961 RESID 84 (R): CA 59.200 59.200 59.074 0.126 RESID 84 (R): CB 30.800 30.800 29.995 0.805 RESID 84 (R): H 8.710 8.710 7.498 1.212 RESID 85 (A): N 119.450 119.450 121.343 -1.893 RESID 85 (A): HA 3.890 3.890 4.062 -0.172 RESID 85 (A): C 179.500 179.500 178.931 0.569 RESID 85 (A): CA 55.000 55.000 55.564 -0.564 RESID 85 (A): CB 19.000 19.000 18.397 0.603 RESID 85 (A): H 8.700 8.700 8.132 0.568 RESID 86 (T): N 106.650 106.650 109.526 -2.876 RESID 86 (T): HA 3.970 3.970 4.072 -0.102 RESID 86 (T): C 177.700 177.700 176.563 1.137 RESID 86 (T): CA 66.000 66.000 65.158 0.842 RESID 86 (T): CB 68.200 68.200 68.659 -0.459 RESID 86 (T): H 8.150 8.150 7.642 0.508 RESID 87 (T): N 120.430 120.430 119.890 0.540 RESID 87 (T): HA 4.050 4.050 3.989 0.061 RESID 87 (T): C 176.800 176.800 176.285 0.515 RESID 87 (T): CA 67.300 67.300 66.762 0.538 RESID 87 (T): CB 68.600 68.600 68.812 -0.212 RESID 87 (T): H 7.920 7.920 7.455 0.465 RESID 88 (V): N 119.230 119.230 120.148 -0.918 RESID 88 (V): HA 3.980 3.980 3.765 0.215 RESID 88 (V): C 178.500 178.500 177.805 0.695 RESID 88 (V): CA 65.600 65.600 65.904 -0.304 RESID 88 (V): CB 31.700 31.700 31.189 0.511 RESID 88 (V): H 7.380 7.380 7.528 -0.148 RESID 89 (A): N 124.260 124.260 121.742 2.518 RESID 89 (A): HA 4.250 4.250 3.990 0.260 RESID 89 (A): C 179.900 179.900 179.008 0.892 RESID 89 (A): CA 54.900 54.900 54.929 -0.029 RESID 89 (A): CB 19.500 19.500 18.265 1.235 RESID 89 (A): H 8.390 8.390 7.515 0.875 RESID 90 (E): N 120.180 120.180 118.509 1.671 RESID 90 (E): HA 3.720 3.720 3.991 -0.271 RESID 90 (E): C 177.600 177.600 178.598 -0.998 RESID 90 (E): CA 59.900 59.900 59.867 0.033 RESID 90 (E): CB 28.300 28.300 29.418 -1.118 RESID 90 (E): H 8.520 8.520 8.383 0.137 RESID 91 (K): N 116.340 116.340 117.863 -1.523 RESID 91 (K): HA 3.960 3.960 4.003 -0.043 RESID 91 (K): C 179.200 179.200 179.112 0.088 RESID 91 (K): CA 59.800 59.800 58.938 0.862 RESID 91 (K): CB 32.000 32.000 32.250 -0.250 RESID 91 (K): H 7.210 7.210 7.634 -0.424 RESID 92 (F): N 120.990 120.990 120.574 0.416 RESID 92 (F): HA 4.510 4.510 4.243 0.267 RESID 92 (F): C 175.100 175.100 176.840 -1.740 RESID 92 (F): CA 59.800 59.800 60.957 -1.157 RESID 92 (F): CB 39.200 39.200 39.318 -0.118 RESID 92 (F): H 7.180 7.180 7.672 -0.492 RESID 93 (V): N 120.330 120.330 119.434 0.896 RESID 93 (V): HA 3.090 3.090 3.613 -0.523 RESID 93 (V): C 177.500 177.500 178.385 -0.885 RESID 93 (V): CA 66.900 66.900 66.785 0.115 RESID 93 (V): CB 31.400 31.400 31.326 0.074 RESID 93 (V): H 7.930 7.930 7.839 0.091 RESID 94 (I): N 120.410 120.410 114.744 5.666 RESID 94 (I): HA 3.830 3.830 3.756 0.074 RESID 94 (I): C 177.700 177.700 177.425 0.275 RESID 94 (I): CA 65.000 65.000 64.408 0.592 RESID 94 (I): CB 37.300 37.300 36.561 0.739 RESID 94 (I): H 8.180 8.180 7.656 0.524 RESID 95 (A): N 122.440 122.440 123.214 -0.774 RESID 95 (A): HA 3.960 3.960 3.850 0.110 RESID 95 (A): C 179.600 179.600 179.321 0.279 RESID 95 (A): CA 55.900 55.900 54.984 0.916 RESID 95 (A): CB 17.200 17.200 17.883 -0.683 RESID 95 (A): H 7.340 7.340 7.374 -0.034 RESID 96 (I): N 119.330 119.330 119.450 -0.120 RESID 96 (I): HA 3.440 3.440 3.602 -0.162 RESID 96 (I): C 177.400 177.400 177.740 -0.340 RESID 96 (I): CA 62.800 62.800 64.275 -1.475 RESID 96 (I): CB 34.400 34.400 37.399 -2.999 RESID 96 (I): H 7.820 7.820 7.560 0.260 RESID 97 (E): N 118.440 118.440 120.954 -2.514 RESID 97 (E): HA 3.690 3.690 3.823 -0.133 RESID 97 (E): C 180.500 180.500 178.995 1.505 RESID 97 (E): CA 59.700 59.700 59.940 -0.240 RESID 97 (E): CB 29.700 29.700 29.494 0.206 RESID 97 (E): H 8.380 8.380 7.586 0.794 RESID 98 (E): N 120.470 120.470 117.955 2.515 RESID 98 (E): HA 3.940 3.940 4.070 -0.130 RESID 98 (E): C 180.600 180.600 179.189 1.411 RESID 98 (E): CA 59.700 59.700 58.841 0.859 RESID 98 (E): CB 30.200 30.200 29.324 0.876 RESID 98 (E): H 8.800 8.800 8.280 0.520 RESID 99 (E): N 119.230 119.230 120.165 -0.935 RESID 99 (E): HA 4.140 4.140 4.074 0.066 RESID 99 (E): C 178.900 178.900 178.764 0.136 RESID 99 (E): CA 58.600 58.600 58.991 -0.391 RESID 99 (E): CB 29.300 29.300 29.307 -0.007 RESID 99 (E): H 8.840 8.840 8.433 0.407 RESID 100 (A): N 121.950 121.950 120.989 0.961 RESID 100 (A): HA 4.000 4.000 4.200 -0.200 RESID 100 (A): C 179.000 179.000 179.332 -0.332 RESID 100 (A): CA 56.300 56.300 55.201 1.099 RESID 100 (A): CB 16.800 16.800 18.547 -1.748 RESID 100 (A): H 9.400 9.400 8.350 1.050 RESID 101 (T): N 111.820 111.820 114.115 -2.295 RESID 101 (T): HA 3.750 3.750 3.963 -0.213 RESID 101 (T): CA 67.500 67.500 65.813 1.687 RESID 101 (T): CB 68.600 68.600 68.684 -0.084 RESID 101 (T): H 7.770 7.770 7.556 0.214 RESID 102 (K): N 122.940 122.940 118.978 3.962 RESID 102 (K): HA 4.090 4.090 4.106 -0.016 RESID 102 (K): CA 59.200 59.200 58.531 0.669 RESID 102 (K): CB 32.500 32.500 32.435 0.065 RESID 102 (K): H 7.870 7.870 7.662 0.208 RESID 103 (L): N 117.690 117.690 118.419 -0.729 RESID 103 (L): HA 4.490 4.490 4.440 0.050 RESID 103 (L): C 178.140 178.140 178.937 -0.797 RESID 103 (L): CA 54.000 54.000 56.109 -2.109 RESID 103 (L): CB 43.100 43.100 41.769 1.331 RESID 103 (L): H 7.550 7.550 7.370 0.180 RESID 104 (K): N 122.210 122.210 115.085 7.125 RESID 104 (K): HA 3.930 3.930 3.933 -0.003 RESID 104 (K): C 178.000 178.000 176.028 1.972 RESID 104 (K): CA 61.300 61.300 58.258 3.042 RESID 104 (K): CB 32.800 32.800 31.404 1.397 RESID 104 (K): H 7.500 7.500 8.206 -0.706 RESID 105 (E): N 114.920 114.920 118.929 -4.009 RESID 105 (E): HA 4.560 4.560 4.293 0.267 RESID 105 (E): C 177.900 177.900 177.554 0.346 RESID 105 (E): CA 57.660 57.660 56.378 1.282 RESID 105 (E): CB 30.400 30.400 30.068 0.332 RESID 105 (E): H 8.780 8.780 7.938 0.842 RESID 106 (T): N 107.260 107.260 112.725 -5.465 RESID 106 (T): HA 4.550 4.550 4.028 0.522 RESID 106 (T): C 176.300 176.300 175.599 0.701 RESID 106 (T): CA 61.900 61.900 64.763 -2.863 RESID 106 (T): CB 70.400 70.400 69.061 1.339 RESID 106 (T): H 7.570 7.570 8.404 -0.834 RESID 107 (G): N 112.110 112.110 109.029 3.081 RESID 107 (G): C 172.800 172.800 175.376 -2.576 RESID 107 (G): CA 45.400 45.400 45.175 0.225 RESID 107 (G): H 9.000 9.000 8.043 0.957 RESID 108 (S): N 119.030 119.030 116.966 2.064 RESID 108 (S): CA 56.300 56.300 59.190 -2.890 RESID 108 (S): CB 66.300 66.300 63.332 2.968 RESID 108 (S): H 8.950 8.950 8.707 0.243 RESID 109 (S): HA 4.480 4.480 4.262 0.218 RESID 109 (S): C 177.000 177.000 175.929 1.071 RESID 109 (S): CA 61.600 61.600 61.527 0.073 RESID 109 (S): CB 62.900 62.900 61.242 1.658 RESID 110 (G): N 108.100 108.100 107.883 0.217 RESID 110 (G): C 177.100 177.100 175.342 1.758 RESID 110 (G): CA 46.200 46.200 46.444 -0.244 RESID 110 (G): H 8.480 8.480 8.378 0.102 RESID 111 (E): N 123.040 123.040 120.991 2.049 RESID 111 (E): HA 3.690 3.690 3.996 -0.306 RESID 111 (E): C 177.700 177.700 178.706 -1.006 RESID 111 (E): CA 59.500 59.500 59.022 0.478 RESID 111 (E): CB 28.700 28.700 29.379 -0.679 RESID 111 (E): H 7.560 7.560 8.652 -1.092 RESID 112 (F): N 118.270 118.270 116.266 2.004 RESID 112 (F): HA 4.420 4.420 4.406 0.014 RESID 112 (F): C 178.600 178.600 178.049 0.551 RESID 112 (F): CA 61.100 61.100 60.813 0.287 RESID 112 (F): CB 37.900 37.900 38.774 -0.874 RESID 112 (F): H 7.200 7.200 7.465 -0.265 RESID 113 (S): N 115.980 115.980 115.557 0.423 RESID 113 (S): HA 4.290 4.290 4.171 0.119 RESID 113 (S): C 178.600 178.600 176.322 2.278 RESID 113 (S): CA 62.700 62.700 61.732 0.968 RESID 113 (S): CB 62.800 62.800 62.551 0.249 RESID 113 (S): H 8.830 8.830 7.794 1.036 RESID 114 (A): N 123.130 123.130 124.078 -0.948 RESID 114 (A): HA 4.380 4.380 4.218 0.162 RESID 114 (A): C 181.300 181.300 179.288 2.012 RESID 114 (A): CA 54.700 54.700 54.507 0.193 RESID 114 (A): CB 18.400 18.400 18.364 0.036 RESID 114 (A): H 7.580 7.580 7.586 -0.006 RESID 115 (M): N 118.700 118.700 117.971 0.729 RESID 115 (M): HA 3.980 3.980 4.231 -0.251 RESID 115 (M): C 178.000 178.000 178.189 -0.189 RESID 115 (M): CA 61.000 61.000 59.105 1.895 RESID 115 (M): CB 31.400 31.400 32.812 -1.412 RESID 115 (M): H 7.880 7.880 7.817 0.063 RESID 116 (Y): N 119.200 119.200 120.832 -1.632 RESID 116 (Y): HA 4.280 4.280 4.081 0.199 RESID 116 (Y): C 176.300 176.300 177.394 -1.094 RESID 116 (Y): CA 62.100 62.100 61.849 0.251 RESID 116 (Y): CB 38.300 38.300 38.307 -0.007 RESID 116 (Y): H 7.870 7.870 7.960 -0.090 RESID 117 (D): N 120.210 120.210 119.074 1.136 RESID 117 (D): HA 4.190 4.190 4.471 -0.281 RESID 117 (D): C 179.000 179.000 178.563 0.437 RESID 117 (D): CA 57.700 57.700 57.325 0.375 RESID 117 (D): CB 40.000 40.000 40.401 -0.401 RESID 117 (D): H 8.720 8.720 7.981 0.739 RESID 118 (L): N 118.420 118.420 121.446 -3.026 RESID 118 (L): HA 4.210 4.210 4.032 0.178 RESID 118 (L): C 178.600 178.600 178.425 0.175 RESID 118 (L): CA 57.700 57.700 57.419 0.281 RESID 118 (L): CB 43.100 43.100 42.126 0.974 RESID 118 (L): H 7.510 7.510 7.823 -0.313 RESID 119 (M): N 118.470 118.470 118.946 -0.476 RESID 119 (M): HA 3.990 3.990 4.002 -0.012 RESID 119 (M): C 177.500 177.500 178.213 -0.713 RESID 119 (M): CA 60.500 60.500 58.110 2.390 RESID 119 (M): CB 33.900 33.900 31.638 2.262 RESID 119 (M): H 7.820 7.820 7.743 0.077 RESID 120 (F): N 119.580 119.580 119.392 0.188 RESID 120 (F): HA 3.810 3.810 4.107 -0.297 RESID 120 (F): C 178.800 178.800 177.724 1.076 RESID 120 (F): CA 61.800 61.800 61.192 0.608 RESID 120 (F): CB 39.200 39.200 38.794 0.406 RESID 120 (F): H 8.940 8.940 7.661 1.279 RESID 121 (E): N 119.940 119.940 118.252 1.688 RESID 121 (E): HA 3.880 3.880 3.890 -0.010 RESID 121 (E): C 180.800 180.800 179.494 1.306 RESID 121 (E): CA 59.800 59.800 59.374 0.426 RESID 121 (E): CB 29.200 29.200 29.327 -0.127 RESID 121 (E): H 8.690 8.690 7.839 0.851 RESID 122 (V): N 115.350 115.350 113.832 1.518 RESID 122 (V): HA 3.740 3.740 3.705 0.035 RESID 122 (V): C 176.500 176.500 176.929 -0.429 RESID 122 (V): CA 64.500 64.500 65.058 -0.559 RESID 122 (V): CB 31.300 31.300 30.997 0.303 RESID 122 (V): H 8.210 8.210 7.737 0.473 RESID 123 (S): N 115.450 115.450 115.617 -0.167 RESID 123 (S): HA 4.270 4.270 4.148 0.122 RESID 123 (S): C 174.700 174.700 175.994 -1.294 RESID 123 (S): CA 62.000 62.000 60.789 1.211 RESID 123 (S): H 7.520 7.520 7.300 0.220 RESID 124 (K): N 120.310 120.310 121.682 -1.372 RESID 124 (K): HA 3.970 3.970 4.027 -0.057 RESID 124 (K): C 176.600 176.600 176.795 -0.195 RESID 124 (K): CA 61.100 61.100 60.293 0.807 RESID 124 (K): CB 28.500 28.500 30.148 -1.648 RESID 124 (K): H 6.930 6.930 7.139 -0.209 RESID 125 (P): HA 4.260 4.260 4.212 0.048 RESID 125 (P): CA 65.200 65.200 65.339 -0.139 RESID 125 (P): CB 30.600 30.600 31.240 -0.640 RESID 126 (L): N 116.020 116.020 117.613 -1.593 RESID 126 (L): HA 3.880 3.880 4.056 -0.176 RESID 126 (L): C 177.900 177.900 178.603 -0.703 RESID 126 (L): CA 57.700 57.700 56.502 1.198 RESID 126 (L): CB 41.800 41.800 41.413 0.387 RESID 126 (L): H 6.520 6.520 7.359 -0.839 RESID 127 (Q): N 120.500 120.500 118.978 1.522 RESID 127 (Q): C 180.600 180.600 177.450 3.150 RESID 127 (Q): CA 58.300 58.300 58.340 -0.040 RESID 127 (Q): CB 29.000 29.000 28.716 0.284 RESID 127 (Q): H 8.160 8.160 7.502 0.658 RESID 128 (K): N 120.000 120.000 117.864 2.136 RESID 128 (K): HA 4.050 4.050 4.054 -0.004 RESID 128 (K): C 177.100 177.100 178.150 -1.050 RESID 128 (K): CA 58.500 58.500 58.359 0.141 RESID 128 (K): CB 31.400 31.400 31.883 -0.483 RESID 128 (K): H 7.810 7.810 7.866 -0.056 RESID 129 (L): N 118.530 118.530 117.467 1.063 RESID 129 (L): HA 3.970 3.970 4.135 -0.165 RESID 129 (L): C 175.200 175.200 177.803 -2.603 RESID 129 (L): CA 54.500 54.500 56.871 -2.371 RESID 129 (L): CB 42.400 42.400 42.370 0.030 RESID 129 (L): H 7.220 7.220 7.307 -0.087 RESID 130 (G): N 101.490 101.490 101.549 -0.059 RESID 130 (G): C 174.800 174.800 173.491 1.309 RESID 130 (G): CA 45.100 45.100 44.509 0.591 RESID 130 (G): H 7.560 7.560 8.039 -0.479 RESID 131 (I): N 121.340 121.340 122.919 -1.579 RESID 131 (I): HA 4.150 4.150 4.221 -0.071 RESID 131 (I): C 174.300 174.300 174.350 -0.050 RESID 131 (I): CA 60.400 60.400 60.949 -0.549 RESID 131 (I): CB 35.200 35.200 38.144 -2.943 RESID 131 (I): H 7.290 7.290 7.231 0.059 RESID 132 (Q): N 125.650 125.650 126.251 -0.601 RESID 132 (Q): HA 4.010 4.010 4.657 -0.647 RESID 132 (Q): C 176.800 176.800 175.648 1.152 RESID 132 (Q): CA 57.600 57.600 54.541 3.059 RESID 132 (Q): CB 29.000 29.000 31.882 -2.882 RESID 132 (Q): H 8.080 8.080 8.513 -0.433 RESID 133 (E): N 114.890 114.890 115.795 -0.905 RESID 133 (E): HA 4.150 4.150 3.901 0.249 RESID 133 (E): C 177.100 177.100 177.907 -0.807 RESID 133 (E): CA 57.100 57.100 58.370 -1.270 RESID 133 (E): CB 27.300 27.300 28.847 -1.547 RESID 133 (E): H 9.270 9.270 8.808 0.462 RESID 134 (M): N 121.210 121.210 117.734 3.476 RESID 134 (M): HA 4.350 4.350 4.241 0.109 RESID 134 (M): C 177.500 177.500 177.704 -0.204 RESID 134 (M): CA 57.900 57.900 59.013 -1.113 RESID 134 (M): CB 33.300 33.300 31.895 1.405 RESID 134 (M): H 7.620 7.620 8.233 -0.613 RESID 135 (T): N 113.170 113.170 112.108 1.062 RESID 135 (T): HA 3.920 3.920 4.101 -0.181 RESID 135 (T): C 176.400 176.400 176.279 0.121 RESID 135 (T): CA 65.900 65.900 66.023 -0.123 RESID 135 (T): CB 68.200 68.200 67.853 0.347 RESID 135 (T): H 8.320 8.320 8.137 0.183 RESID 136 (K): N 123.440 123.440 121.940 1.500 RESID 136 (K): HA 3.930 3.930 4.133 -0.203 RESID 136 (K): C 177.600 177.600 179.656 -2.056 RESID 136 (K): CA 58.300 58.300 59.215 -0.915 RESID 136 (K): CB 32.000 32.000 31.197 0.803 RESID 136 (K): H 8.060 8.060 8.079 -0.019 RESID 137 (T): N 114.590 114.590 117.365 -2.775 RESID 137 (T): HA 4.000 4.000 3.976 0.024 RESID 137 (T): C 176.800 176.800 176.613 0.187 RESID 137 (T): CA 67.600 67.600 66.748 0.852 RESID 137 (T): CB 69.200 69.200 68.757 0.442 RESID 137 (T): H 7.950 7.950 7.840 0.110 RESID 138 (V): N 119.080 119.080 120.776 -1.696 RESID 138 (V): HA 3.820 3.820 3.749 0.071 RESID 138 (V): C 176.900 176.900 177.585 -0.685 RESID 138 (V): CA 66.800 66.800 65.584 1.216 RESID 138 (V): CB 32.500 32.500 31.863 0.637 RESID 138 (V): H 7.320 7.320 7.896 -0.576 RESID 139 (S): N 116.630 116.630 115.080 1.550 RESID 139 (S): HA 4.680 4.680 4.458 0.222 RESID 139 (S): C 179.000 179.000 177.090 1.910 RESID 139 (S): CA 61.400 61.400 61.372 0.028 RESID 139 (S): CB 62.800 62.800 63.041 -0.241 RESID 139 (S): H 8.990 8.990 8.514 0.476 RESID 140 (D): N 124.220 124.220 123.395 0.825 RESID 140 (D): HA 4.360 4.360 4.441 -0.081 RESID 140 (D): C 179.900 179.900 177.980 1.920 RESID 140 (D): CA 57.300 57.300 56.986 0.313 RESID 140 (D): CB 39.500 39.500 40.796 -1.296 RESID 140 (D): H 9.480 9.480 8.659 0.820 RESID 141 (A): N 121.420 121.420 121.933 -0.513 RESID 141 (A): HA 4.280 4.280 4.054 0.226 RESID 141 (A): C 179.800 179.800 178.534 1.266 RESID 141 (A): CA 54.400 54.400 54.511 -0.111 RESID 141 (A): CB 19.000 19.000 18.386 0.614 RESID 141 (A): H 7.340 7.340 7.548 -0.208 RESID 142 (A): N 121.680 121.680 119.568 2.112 RESID 142 (A): HA 4.130 4.130 4.102 0.028 RESID 142 (A): C 178.800 178.800 178.404 0.396 RESID 142 (A): CA 53.200 53.200 53.771 -0.571 RESID 142 (A): CB 18.300 18.300 18.872 -0.572 RESID 142 (A): H 7.890 7.890 7.420 0.470 RESID 143 (E): N 117.690 117.690 117.900 -0.210 RESID 143 (E): HA 3.940 3.940 4.293 -0.353 RESID 143 (E): C 178.100 178.100 176.035 2.065 RESID 143 (E): CA 58.700 58.700 57.087 1.613 RESID 143 (E): CB 29.500 29.500 27.700 1.800 RESID 143 (E): H 7.500 7.500 7.647 -0.147 RESID 144 (E): N 115.680 115.680 119.340 -3.660 RESID 144 (E): HA 4.160 4.160 4.356 -0.196 RESID 144 (E): C 176.100 176.100 175.364 0.736 RESID 144 (E): CA 56.900 56.900 57.415 -0.515 RESID 144 (E): CB 31.100 31.100 31.267 -0.167 RESID 144 (E): H 6.970 6.970 8.325 -1.355 RESID 145 (N): N 117.750 117.750 119.295 -1.545 RESID 145 (N): HA 4.990 4.990 5.095 -0.105 RESID 145 (N): C 185.300 185.300 172.563 12.737 RESID 145 (N): CA 50.200 50.200 50.976 -0.776 RESID 145 (N): CB 41.100 41.100 39.049 2.051 RESID 145 (N): H 7.670 7.670 7.859 -0.189 RESID 146 (P): HA 4.630 4.630 4.393 0.237 RESID 146 (P): CA 61.000 61.000 62.575 -1.575 RESID 146 (P): CB 31.300 31.300 31.472 -0.172 RESID 147 (P): HA 4.440 4.440 4.232 0.208 RESID 147 (P): CA 62.900 62.900 63.510 -0.610 RESID 147 (P): CB 28.400 28.400 31.546 -3.146 RESID 148 (T): N 106.090 106.090 111.860 -5.770 RESID 148 (T): HA 4.530 4.530 4.062 0.468 RESID 148 (T): C 174.300 174.300 174.397 -0.097 RESID 148 (T): CA 61.200 61.200 64.400 -3.200 RESID 148 (T): CB 68.600 68.600 68.507 0.093 RESID 148 (T): H 7.800 7.800 8.025 -0.225 RESID 149 (T): N 108.650 108.650 109.108 -0.458 RESID 149 (T): HA 4.170 4.170 4.677 -0.507 RESID 149 (T): C 173.100 173.100 173.598 -0.498 RESID 149 (T): CA 58.800 58.800 58.577 0.223 RESID 149 (T): CB 73.100 73.100 72.122 0.978 RESID 149 (T): H 7.350 7.350 6.993 0.357 RESID 150 (A): N 123.270 123.270 122.852 0.418 RESID 150 (A): HA 3.020 3.020 2.833 0.187 RESID 150 (A): CA 55.000 55.000 54.581 0.419 RESID 150 (A): CB 18.700 18.700 18.674 0.026 RESID 150 (A): H 7.750 7.750 8.671 -0.921 RESID 151 (Q): N 114.920 114.920 117.805 -2.885 RESID 151 (Q): HA 3.750 3.750 3.957 -0.207 RESID 151 (Q): C 178.400 178.400 178.542 -0.142 RESID 151 (Q): CA 58.800 58.800 57.903 0.897 RESID 151 (Q): CB 27.200 27.200 28.441 -1.240 RESID 151 (Q): H 8.300 8.300 8.559 -0.259 RESID 152 (G): N 107.280 107.280 106.857 0.423 RESID 152 (G): C 174.900 174.900 175.545 -0.645 RESID 152 (G): CA 47.200 47.200 46.919 0.281 RESID 152 (G): H 7.920 7.920 7.705 0.215 RESID 153 (V): N 119.440 119.440 122.684 -3.244 RESID 153 (V): HA 3.470 3.470 3.667 -0.197 RESID 153 (V): C 177.700 177.700 177.453 0.247 RESID 153 (V): CA 67.800 67.800 65.698 2.102 RESID 153 (V): CB 31.700 31.700 31.598 0.103 RESID 153 (V): H 7.390 7.390 7.071 0.319 RESID 154 (L): N 118.990 118.990 118.439 0.551 RESID 154 (L): HA 3.910 3.910 3.762 0.148 RESID 154 (L): C 180.400 180.400 178.928 1.472 RESID 154 (L): CA 58.300 58.300 58.200 0.100 RESID 154 (L): CB 41.000 41.000 40.800 0.200 RESID 154 (L): H 8.640 8.640 7.548 1.092 RESID 155 (E): N 120.980 120.980 119.099 1.881 RESID 155 (E): HA 4.120 4.120 3.980 0.140 RESID 155 (E): C 179.400 179.400 179.157 0.243 RESID 155 (E): CA 58.900 58.900 59.230 -0.330 RESID 155 (E): CB 29.200 29.200 29.392 -0.192 RESID 155 (E): H 8.000 8.000 7.480 0.520 RESID 156 (I): N 121.830 121.830 119.563 2.267 RESID 156 (I): HA 3.580 3.580 3.747 -0.167 RESID 156 (I): C 178.000 178.000 178.373 -0.373 RESID 156 (I): CA 65.500 65.500 63.379 2.121 RESID 156 (I): CB 39.600 39.600 36.329 3.271 RESID 156 (I): H 8.040 8.040 7.343 0.697 RESID 157 (A): N 121.470 121.470 122.765 -1.295 RESID 157 (A): HA 3.900 3.900 3.866 0.034 RESID 157 (A): C 178.800 178.800 179.276 -0.476 RESID 157 (A): CA 55.300 55.300 55.601 -0.301 RESID 157 (A): CB 18.100 18.100 18.075 0.025 RESID 157 (A): H 8.950 8.950 8.697 0.253 RESID 158 (K): N 118.470 118.470 118.354 0.116 RESID 158 (K): HA 3.910 3.910 4.036 -0.126 RESID 158 (K): C 179.300 179.300 179.175 0.125 RESID 158 (K): CA 59.500 59.500 58.963 0.537 RESID 158 (K): CB 31.400 31.400 32.304 -0.904 RESID 158 (K): H 8.000 8.000 7.928 0.072 RESID 159 (K): N 118.000 118.000 119.627 -1.627 RESID 159 (K): HA 4.050 4.050 4.074 -0.024 RESID 159 (K): C 180.200 180.200 179.203 0.997 RESID 159 (K): CA 59.500 59.500 59.314 0.186 RESID 159 (K): CB 30.900 30.900 32.342 -1.442 RESID 159 (K): H 7.530 7.530 7.939 -0.409 RESID 160 (M): N 120.990 120.990 119.285 1.705 RESID 160 (M): HA 3.800 3.800 4.105 -0.305 RESID 160 (M): C 177.400 177.400 178.085 -0.685 RESID 160 (M): CA 60.600 60.600 59.784 0.816 RESID 160 (M): CB 31.800 31.800 32.394 -0.594 RESID 160 (M): H 8.660 8.660 8.354 0.306 RESID 161 (R): N 119.480 119.480 118.745 0.735 RESID 161 (R): HA 3.800 3.800 3.904 -0.104 RESID 161 (R): C 177.900 177.900 178.403 -0.503 RESID 161 (R): CA 60.600 60.600 59.709 0.891 RESID 161 (R): CB 29.800 29.800 30.198 -0.398 RESID 161 (R): H 9.280 9.280 8.066 1.214 RESID 162 (E): N 118.700 118.700 119.954 -1.254 RESID 162 (E): HA 4.000 4.000 4.058 -0.058 RESID 162 (E): C 179.100 179.100 178.747 0.353 RESID 162 (E): CA 59.800 59.800 59.401 0.399 RESID 162 (E): CB 29.500 29.500 29.331 0.169 RESID 162 (E): H 8.430 8.430 7.734 0.696 RESID 163 (K): N 119.310 119.310 119.440 -0.130 RESID 163 (K): HA 4.210 4.210 4.073 0.137 RESID 163 (K): C 177.900 177.900 179.290 -1.390 RESID 163 (K): CA 58.900 58.900 58.773 0.127 RESID 163 (K): CB 31.100 31.100 32.215 -1.115 RESID 163 (K): H 7.440 7.440 7.724 -0.284 RESID 164 (L): N 117.630 117.630 120.333 -2.703 RESID 164 (L): HA 3.890 3.890 4.109 -0.220 RESID 164 (L): C 178.700 178.700 178.658 0.042 RESID 164 (L): CA 58.000 58.000 57.725 0.275 RESID 164 (L): CB 41.500 41.500 41.907 -0.407 RESID 164 (L): H 8.180 8.180 7.981 0.199 RESID 165 (Q): N 117.710 117.710 117.471 0.239 RESID 165 (Q): HA 4.310 4.310 4.037 0.273 RESID 165 (Q): C 179.200 179.200 178.569 0.631 RESID 165 (Q): CA 58.500 58.500 58.513 -0.013 RESID 165 (Q): CB 27.500 27.500 28.238 -0.738 RESID 165 (Q): H 8.730 8.730 7.988 0.742 RESID 166 (R): N 121.410 121.410 120.431 0.979 RESID 166 (R): HA 4.190 4.190 4.109 0.081 RESID 166 (R): C 179.700 179.700 178.545 1.155 RESID 166 (R): CA 59.800 59.800 59.830 -0.030 RESID 166 (R): CB 30.200 30.200 30.150 0.050 RESID 166 (R): H 8.050 8.050 7.691 0.359 RESID 167 (V): N 120.950 120.950 117.646 3.304 RESID 167 (V): HA 3.760 3.760 3.749 0.011 RESID 167 (V): C 179.200 179.200 178.036 1.164 RESID 167 (V): CA 66.400 66.400 66.469 -0.069 RESID 167 (V): CB 32.100 32.100 31.445 0.654 RESID 167 (V): H 8.190 8.190 7.357 0.833 RESID 168 (H): N 123.520 123.520 118.309 5.211 RESID 168 (H): HA 3.900 3.900 4.385 -0.485 RESID 168 (H): C 177.100 177.100 177.871 -0.771 RESID 168 (H): CA 61.300 61.300 59.666 1.634 RESID 168 (H): CB 29.900 29.900 30.380 -0.480 RESID 168 (H): H 9.240 9.240 7.646 1.594 RESID 169 (T): N 115.020 115.020 116.918 -1.898 RESID 169 (T): HA 3.860 3.860 4.138 -0.278 RESID 169 (T): C 175.700 175.700 176.439 -0.739 RESID 169 (T): CA 67.200 67.200 67.261 -0.062 RESID 169 (T): CB 69.300 69.300 68.570 0.730 RESID 169 (T): H 8.750 8.750 8.659 0.091 RESID 170 (K): N 120.300 120.300 121.330 -1.030 RESID 170 (K): HA 4.000 4.000 4.041 -0.041 RESID 170 (K): C 179.300 179.300 179.097 0.203 RESID 170 (K): CA 59.100 59.100 59.564 -0.464 RESID 170 (K): CB 31.800 31.800 32.007 -0.207 RESID 170 (K): H 8.020 8.020 8.142 -0.122 RESID 171 (N): N 117.600 117.600 118.301 -0.701 RESID 171 (N): HA 4.320 4.320 4.526 -0.206 RESID 171 (N): C 175.400 175.400 177.723 -2.323 RESID 171 (N): CA 57.700 57.700 56.270 1.430 RESID 171 (N): CB 39.700 39.700 38.500 1.200 RESID 171 (N): H 7.810 7.810 7.705 0.105 RESID 172 (Y): N 121.560 121.560 121.600 -0.040 RESID 172 (Y): HA 3.890 3.890 4.136 -0.246 RESID 172 (Y): C 176.900 176.900 177.457 -0.557 RESID 172 (Y): CA 61.500 61.500 61.972 -0.472 RESID 172 (Y): CB 38.920 38.920 38.661 0.259 RESID 172 (Y): H 9.020 9.020 7.869 1.151 RESID 173 (C): N 116.050 116.050 118.156 -2.106 RESID 173 (C): C 177.100 177.100 176.557 0.543 RESID 173 (C): CA 58.400 58.400 60.536 -2.136 RESID 173 (C): CB 38.600 38.600 26.291 12.309 RESID 173 (C): H 8.810 8.810 8.423 0.387 RESID 174 (T): N 117.190 117.190 114.005 3.185 RESID 174 (T): HA 3.880 3.880 4.022 -0.142 RESID 174 (T): C 176.000 176.000 176.884 -0.884 RESID 174 (T): CA 66.900 66.900 65.652 1.248 RESID 174 (T): CB 68.500 68.500 68.663 -0.163 RESID 174 (T): H 7.720 7.720 7.925 -0.205 RESID 175 (L): N 123.110 123.110 123.092 0.018 RESID 175 (L): HA 3.810 3.810 3.961 -0.151 RESID 175 (L): CA 58.000 58.000 57.638 0.362 RESID 175 (L): CB 41.500 41.500 41.628 -0.128 RESID 175 (L): H 7.870 7.870 7.737 0.133 RESID 176 (K): N 117.270 117.270 117.470 -0.200 RESID 176 (K): HA 3.700 3.700 3.887 -0.187 RESID 176 (K): C 179.100 179.100 178.035 1.065 RESID 176 (K): CA 56.700 56.700 57.840 -1.140 RESID 176 (K): CB 29.900 29.900 31.288 -1.388 RESID 176 (K): H 7.900 7.900 7.431 0.469 RESID 177 (K): N 119.290 119.290 120.870 -1.580 RESID 177 (K): HA 4.260 4.260 4.112 0.148 RESID 177 (K): C 178.100 178.100 178.469 -0.369 RESID 177 (K): CA 57.800 57.800 59.712 -1.912 RESID 177 (K): CB 31.800 31.800 32.250 -0.450 RESID 177 (K): H 7.540 7.540 7.660 -0.120 RESID 178 (K): N 118.910 118.910 117.980 0.930 RESID 178 (K): HA 4.050 4.050 4.000 0.050 RESID 178 (K): C 178.100 178.100 178.125 -0.025 RESID 178 (K): CA 58.000 58.000 59.040 -1.040 RESID 178 (K): CB 32.200 32.200 32.311 -0.111 RESID 178 (K): H 7.630 7.630 7.576 0.054 RESID 179 (E): N 117.950 117.950 117.184 0.766 RESID 179 (E): HA 4.110 4.110 4.091 0.019 RESID 179 (E): C 176.700 176.700 178.473 -1.773 RESID 179 (E): CA 57.500 57.500 58.342 -0.842 RESID 179 (E): CB 29.600 29.600 29.656 -0.056 RESID 179 (E): H 7.560 7.560 7.879 -0.319 RESID 180 (N): N 116.590 116.590 116.658 -0.068 RESID 180 (N): HA 4.720 4.720 4.328 0.392 RESID 180 (N): C 175.000 175.000 177.026 -2.026 RESID 180 (N): CA 52.700 52.700 55.603 -2.903 RESID 180 (N): CB 38.800 38.800 38.997 -0.197 RESID 180 (N): H 7.820 7.820 7.838 -0.018 RESID 181 (S): HA 4.450 4.450 3.994 0.457 RESID 181 (S): CA 60.400 60.400 61.030 -0.630 RESID 181 (S): CB 63.500 63.500 61.852 1.648 RESID 181 (S): H 8.030 8.030 7.890 0.140 RESID 182 (T): N 112.800 112.800 114.164 -1.364 RESID 182 (T): HA 4.380 4.380 4.101 0.279 RESID 182 (T): C 174.300 174.300 175.559 -1.259 RESID 182 (T): CA 61.800 61.800 64.753 -2.953 RESID 182 (T): CB 69.100 69.100 69.268 -0.168 RESID 182 (T): H 8.070 8.070 8.233 -0.163 RESID 183 (F): N 123.120 123.120 118.236 4.884 RESID 183 (F): HA 4.440 4.440 4.521 -0.081 RESID 183 (F): C 175.100 175.100 173.731 1.369 RESID 183 (F): CA 58.900 58.900 58.845 0.055 RESID 183 (F): CB 40.000 40.000 39.963 0.037 RESID 183 (F): H 7.900 7.900 7.660 0.240 RESID 184 (T): N 119.330 119.330 113.779 5.551 RESID 184 (T): HA 4.190 4.190 4.027 0.163 RESID 184 (T): CA 60.700 60.700 62.875 -2.175 RESID 184 (T): CB 70.700 70.700 68.837 1.863 RESID 184 (T): H 7.810 7.810 8.066 -0.256 RESID 185 (D): N 123.190 123.190 122.597 0.593 RESID 185 (D): HA 4.410 4.410 4.538 -0.128 RESID 185 (D): C 176.900 176.900 176.148 0.752 RESID 185 (D): CA 53.900 53.900 53.355 0.545 RESID 185 (D): CB 44.000 44.000 41.092 2.908 RESID 185 (D): H 8.000 8.000 8.365 -0.365 RESID 186 (E): HA 4.480 4.480 3.949 0.531 RESID 186 (E): CA 58.800 58.800 58.088 0.712 RESID 186 (E): CB 28.100 28.100 29.957 -1.857 RESID 189 (K): N 118.150 118.150 118.511 -0.361 RESID 189 (K): HA 4.220 4.220 3.998 0.222 RESID 189 (K): C 177.500 177.500 174.621 2.879 RESID 189 (K): CA 58.000 58.000 56.042 1.958 RESID 189 (K): CB 32.600 32.600 31.420 1.180 RESID 189 (K): H 8.890 8.890 8.111 0.779 RESID 190 (N): N 116.210 116.210 120.166 -3.956 RESID 190 (N): HA 4.960 4.960 4.340 0.620 RESID 190 (N): C 174.900 174.900 175.100 -0.200 RESID 190 (N): CA 52.900 52.900 54.448 -1.548 RESID 190 (N): CB 38.400 38.400 38.188 0.212 RESID 190 (N): H 8.030 8.030 8.428 -0.398 N HA C CA CB H RESID 26 (G): -0.642 ----- ----- -1.538 ----- 0.118 RESID 27 (L): -2.086 0.519 0.292 -0.354 1.508 -0.170 RESID 28 (T): 3.482 0.520 0.210 -2.469 3.148 1.828 RESID 29 (G): 1.046 ----- -0.810 1.890 ----- 0.261 RESID 30 (A): ----- -0.053 ----- 0.536 -0.663 ----- RESID 31 (T): 3.398 -0.182 -0.891 1.282 0.278 0.109 RESID 32 (K): -1.565 -0.508 -1.530 0.343 0.276 -1.017 RESID 33 (I): -3.619 -0.366 0.514 -0.317 0.349 -0.064 RESID 34 (R): -1.420 -0.056 1.012 0.085 0.126 0.669 RESID 35 (L): -3.885 -0.006 0.420 0.017 -1.286 0.432 RESID 36 (E): -0.034 -0.029 1.167 1.151 -0.909 0.051 RESID 37 (R): 0.390 0.224 -0.610 -1.015 -0.195 -0.564 RESID 38 (S): 1.208 -0.102 1.907 1.400 0.060 0.190 RESID 39 (A): 1.166 -0.493 0.142 0.875 -0.663 1.000 RESID 40 (K): 1.633 0.118 0.174 -1.066 -0.590 -0.165 RESID 41 (D): 0.973 -0.094 1.582 1.142 -0.056 0.477 RESID 42 (I): -2.145 -0.010 -0.411 0.074 0.227 -0.057 RESID 43 (T): 0.542 -0.243 1.510 0.751 -0.738 -0.009 RESID 44 (D): 1.647 0.036 0.866 -0.112 -1.126 1.490 RESID 45 (E): 4.702 0.249 -0.871 -0.659 -0.555 -0.287 RESID 46 (I): 4.935 -0.109 0.273 1.202 -0.348 1.001 RESID 47 (D): -0.066 0.126 1.149 0.137 -1.189 0.138 RESID 48 (A): 2.404 0.035 0.688 0.835 -0.491 0.375 RESID 49 (I): 3.709 0.112 0.976 0.964 -0.239 1.464 RESID 50 (K): 1.091 0.435 1.436 1.666 1.214 0.535 RESID 51 (K): 3.161 0.178 0.511 -0.072 -0.704 0.712 RESID 52 (D): 2.562 0.000 0.558 0.134 0.230 0.828 RESID 53 (A): 0.874 -0.908 0.399 0.352 -0.692 1.040 RESID 54 (A): 0.313 0.042 2.245 0.643 -0.978 0.308 RESID 55 (L): 2.369 0.121 0.872 -0.034 -0.358 0.071 RESID 56 (K): 5.887 -0.151 -0.390 -0.403 0.389 0.084 RESID 57 (G): -2.640 ----- 0.475 0.989 ----- -0.000 RESID 58 (V): 0.650 0.323 -0.620 -2.030 0.619 -0.155 RESID 59 (N): 5.412 -0.018 0.589 -1.650 0.019 0.124 RESID 60 (F): 2.450 -0.302 0.656 1.391 -1.519 0.520 RESID 61 (D): 0.157 0.418 0.914 -0.070 -0.491 1.124 RESID 62 (A): -1.563 0.212 1.378 -0.425 0.739 -0.564 RESID 63 (F): -1.666 0.166 1.172 0.025 -0.008 -0.525 RESID 64 (K): -4.355 -0.351 -0.213 0.632 -0.610 0.037 RESID 65 (D): 1.578 -0.001 -0.363 -1.868 -0.120 -0.384 RESID 66 (K): 3.281 0.149 -0.117 -0.702 0.070 0.227 RESID 67 (K): 3.377 0.238 0.855 -0.379 0.837 0.658 RESID 68 (T): -2.860 -0.214 -0.373 -0.536 0.651 -0.067 RESID 69 (G): 0.278 ----- ----- -0.140 ----- 0.781 RESID 70 (S): ----- ----- ----- 0.063 0.388 ----- RESID 71 (G): -1.277 ----- ----- -1.306 ----- -0.343 RESID 72 (V): -1.070 -0.388 2.030 2.341 0.882 -0.008 RESID 73 (S): -4.492 ----- 1.464 0.399 0.062 -0.277 RESID 74 (E): -1.775 0.364 ----- -3.276 2.040 -0.653 RESID 75 (N): 2.844 -0.336 1.036 0.488 0.149 0.274 RESID 76 (P): ----- -0.554 ----- 1.265 -0.241 ----- RESID 77 (F): -2.369 -0.025 0.142 0.104 0.082 0.418 RESID 78 (I): 0.444 -0.405 0.514 0.011 -0.972 -0.221 RESID 79 (L): -1.715 -0.014 0.489 -0.295 -0.624 -0.315 RESID 80 (E): -0.179 -0.193 0.227 0.436 0.325 0.193 RESID 81 (A): 0.016 -0.232 0.314 -0.088 0.530 0.825 RESID 82 (K): -2.402 -0.225 1.747 1.778 0.055 0.150 RESID 83 (V): 6.070 -0.479 -0.246 2.219 -0.174 0.974 RESID 84 (R): 2.302 ----- 0.961 0.126 0.805 1.212 RESID 85 (A): -1.893 -0.172 0.569 -0.564 0.603 0.568 RESID 86 (T): -2.876 -0.102 1.137 0.842 -0.459 0.508 RESID 87 (T): 0.540 0.061 0.515 0.538 -0.212 0.465 RESID 88 (V): -0.918 0.215 0.695 -0.304 0.511 -0.148 RESID 89 (A): 2.518 0.260 0.892 -0.029 1.235 0.875 RESID 90 (E): 1.671 -0.271 -0.998 0.033 -1.118 0.137 RESID 91 (K): -1.523 -0.043 0.088 0.862 -0.250 -0.424 RESID 92 (F): 0.416 0.267 -1.740 -1.157 -0.118 -0.492 RESID 93 (V): 0.896 -0.523 -0.885 0.115 0.074 0.091 RESID 94 (I): 5.666 0.074 0.275 0.592 0.739 0.524 RESID 95 (A): -0.774 0.110 0.279 0.916 -0.683 -0.034 RESID 96 (I): -0.120 -0.162 -0.340 -1.475 -2.999 0.260 RESID 97 (E): -2.514 -0.133 1.505 -0.240 0.206 0.794 RESID 98 (E): 2.515 -0.130 1.411 0.859 0.876 0.520 RESID 99 (E): -0.935 0.066 0.136 -0.391 -0.007 0.407 RESID 100 (A): 0.961 -0.200 -0.332 1.099 -1.748 1.050 RESID 101 (T): -2.295 -0.213 ----- 1.687 -0.084 0.214 RESID 102 (K): 3.962 -0.016 ----- 0.669 0.065 0.208 RESID 103 (L): -0.729 0.050 -0.797 -2.109 1.331 0.180 RESID 104 (K): 7.125 -0.003 1.972 3.042 1.397 -0.706 RESID 105 (E): -4.009 0.267 0.346 1.282 0.332 0.842 RESID 106 (T): -5.465 0.522 0.701 -2.863 1.339 -0.834 RESID 107 (G): 3.081 ----- -2.576 0.225 ----- 0.957 RESID 108 (S): 2.064 ----- ----- -2.890 2.968 0.243 RESID 109 (S): ----- 0.218 1.071 0.073 1.658 ----- RESID 110 (G): 0.217 ----- 1.758 -0.244 ----- 0.102 RESID 111 (E): 2.049 -0.306 -1.006 0.478 -0.679 -1.092 RESID 112 (F): 2.004 0.014 0.551 0.287 -0.874 -0.265 RESID 113 (S): 0.423 0.119 2.278 0.968 0.249 1.036 RESID 114 (A): -0.948 0.162 2.012 0.193 0.036 -0.006 RESID 115 (M): 0.729 -0.251 -0.189 1.895 -1.412 0.063 RESID 116 (Y): -1.632 0.199 -1.094 0.251 -0.007 -0.090 RESID 117 (D): 1.136 -0.281 0.437 0.375 -0.401 0.739 RESID 118 (L): -3.026 0.178 0.175 0.281 0.974 -0.313 RESID 119 (M): -0.476 -0.012 -0.713 2.390 2.262 0.077 RESID 120 (F): 0.188 -0.297 1.076 0.608 0.406 1.279 RESID 121 (E): 1.688 -0.010 1.306 0.426 -0.127 0.851 RESID 122 (V): 1.518 0.035 -0.429 -0.559 0.303 0.473 RESID 123 (S): -0.167 0.122 -1.294 1.211 ----- 0.220 RESID 124 (K): -1.372 -0.057 -0.195 0.807 -1.648 -0.209 RESID 125 (P): ----- 0.048 ----- -0.139 -0.640 ----- RESID 126 (L): -1.593 -0.176 -0.703 1.198 0.387 -0.839 RESID 127 (Q): 1.522 ----- 3.150 -0.040 0.284 0.658 RESID 128 (K): 2.136 -0.004 -1.050 0.141 -0.483 -0.056 RESID 129 (L): 1.063 -0.165 -2.603 -2.371 0.030 -0.087 RESID 130 (G): -0.059 ----- 1.309 0.591 ----- -0.479 RESID 131 (I): -1.579 -0.071 -0.050 -0.549 -2.943 0.059 RESID 132 (Q): -0.601 -0.647 1.152 3.059 -2.882 -0.433 RESID 133 (E): -0.905 0.249 -0.807 -1.270 -1.547 0.462 RESID 134 (M): 3.476 0.109 -0.204 -1.113 1.405 -0.613 RESID 135 (T): 1.062 -0.181 0.121 -0.123 0.347 0.183 RESID 136 (K): 1.500 -0.203 -2.056 -0.915 0.803 -0.019 RESID 137 (T): -2.775 0.024 0.187 0.852 0.442 0.110 RESID 138 (V): -1.696 0.071 -0.685 1.216 0.637 -0.576 RESID 139 (S): 1.550 0.222 1.910 0.028 -0.241 0.476 RESID 140 (D): 0.825 -0.081 1.920 0.313 -1.296 0.820 RESID 141 (A): -0.513 0.226 1.266 -0.111 0.614 -0.208 RESID 142 (A): 2.112 0.028 0.396 -0.571 -0.572 0.470 RESID 143 (E): -0.210 -0.353 2.065 1.613 1.800 -0.147 RESID 144 (E): -3.660 -0.196 0.736 -0.515 -0.167 -1.355 RESID 145 (N): -1.545 -0.105 12.737 -0.776 2.051 -0.189 RESID 146 (P): ----- 0.237 ----- -1.575 -0.172 ----- RESID 147 (P): ----- 0.208 ----- -0.610 -3.146 ----- RESID 148 (T): -5.770 0.468 -0.097 -3.200 0.093 -0.225 RESID 149 (T): -0.458 -0.507 -0.498 0.223 0.978 0.357 RESID 150 (A): 0.418 0.187 ----- 0.419 0.026 -0.921 RESID 151 (Q): -2.885 -0.207 -0.142 0.897 -1.240 -0.259 RESID 152 (G): 0.423 ----- -0.645 0.281 ----- 0.215 RESID 153 (V): -3.244 -0.197 0.247 2.102 0.103 0.319 RESID 154 (L): 0.551 0.148 1.472 0.100 0.200 1.092 RESID 155 (E): 1.881 0.140 0.243 -0.330 -0.192 0.520 RESID 156 (I): 2.267 -0.167 -0.373 2.121 3.271 0.697 RESID 157 (A): -1.295 0.034 -0.476 -0.301 0.025 0.253 RESID 158 (K): 0.116 -0.126 0.125 0.537 -0.904 0.072 RESID 159 (K): -1.627 -0.024 0.997 0.186 -1.442 -0.409 RESID 160 (M): 1.705 -0.305 -0.685 0.816 -0.594 0.306 RESID 161 (R): 0.735 -0.104 -0.503 0.891 -0.398 1.214 RESID 162 (E): -1.254 -0.058 0.353 0.399 0.169 0.696 RESID 163 (K): -0.130 0.137 -1.390 0.127 -1.115 -0.284 RESID 164 (L): -2.703 -0.220 0.042 0.275 -0.407 0.199 RESID 165 (Q): 0.239 0.273 0.631 -0.013 -0.738 0.742 RESID 166 (R): 0.979 0.081 1.155 -0.030 0.050 0.359 RESID 167 (V): 3.304 0.011 1.164 -0.069 0.654 0.833 RESID 168 (H): 5.211 -0.485 -0.771 1.634 -0.480 1.594 RESID 169 (T): -1.898 -0.278 -0.739 -0.062 0.730 0.091 RESID 170 (K): -1.030 -0.041 0.203 -0.464 -0.207 -0.122 RESID 171 (N): -0.701 -0.206 -2.323 1.430 1.200 0.105 RESID 172 (Y): -0.040 -0.246 -0.557 -0.472 0.259 1.151 RESID 173 (C): -2.106 ----- 0.543 -2.136 12.309 0.387 RESID 174 (T): 3.185 -0.142 -0.884 1.248 -0.163 -0.205 RESID 175 (L): 0.018 -0.151 ----- 0.362 -0.128 0.133 RESID 176 (K): -0.200 -0.187 1.065 -1.140 -1.388 0.469 RESID 177 (K): -1.580 0.148 -0.369 -1.912 -0.450 -0.120 RESID 178 (K): 0.930 0.050 -0.025 -1.040 -0.111 0.054 RESID 179 (E): 0.766 0.019 -1.773 -0.842 -0.056 -0.319 RESID 180 (N): -0.068 0.392 -2.026 -2.903 -0.197 -0.018 RESID 181 (S): ----- 0.457 ----- -0.630 1.648 0.140 RESID 182 (T): -1.364 0.279 -1.259 -2.953 -0.168 -0.163 RESID 183 (F): 4.884 -0.081 1.369 0.055 0.037 0.240 RESID 184 (T): 5.551 0.163 ----- -2.175 1.863 -0.256 RESID 185 (D): 0.593 -0.128 0.752 0.545 2.908 -0.365 RESID 186 (E): ----- 0.531 ----- 0.712 -1.857 ----- RESID 189 (K): -0.361 0.222 2.879 1.958 1.180 0.779 RESID 190 (N): -3.956 0.620 -0.200 -1.548 0.212 -0.398 DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 155 Average Difference: -0.274 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 165 Average Difference: 0.020 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.521 ppm Count: 145 Average Difference: -0.354 +/- 1.484 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 164 Average Difference: -0.064 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.446 ppm Count: 154 Average Difference: -0.096 +/- 1.448 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 156 Average Difference: -0.202 +/- 0.555 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 25 (A): N 125.000 125.000 127.679 -2.679 RESID 25 (A): HA 4.370 4.370 4.656 -0.286 RESID 25 (A): CA 52.300 52.300 52.775 -0.475 RESID 25 (A): CB 19.700 19.700 18.229 1.471 RESID 25 (A): H 8.690 8.690 8.664 0.026 RESID 26 (G): N 106.920 106.920 109.521 -2.601 RESID 26 (G): CA 44.000 44.000 45.629 -1.629 RESID 26 (G): H 7.940 7.940 8.265 -0.325 RESID 27 (L): N 119.140 119.140 117.919 1.221 RESID 27 (L): HA 4.410 4.410 4.049 0.361 RESID 27 (L): C 177.100 177.100 176.379 0.721 RESID 27 (L): CA 54.400 54.400 56.217 -1.817 RESID 27 (L): CB 42.100 42.100 42.082 0.018 RESID 27 (L): H 8.210 8.210 8.041 0.169 RESID 28 (T): N 112.940 112.940 110.618 2.322 RESID 28 (T): HA 4.650 4.650 4.338 0.312 RESID 28 (T): C 175.500 175.500 173.872 1.628 RESID 28 (T): CA 60.100 60.100 62.019 -1.919 RESID 28 (T): CB 72.600 72.600 68.804 3.796 RESID 28 (T): H 9.220 9.220 7.952 1.268 RESID 29 (G): N 108.230 108.230 109.546 -1.316 RESID 29 (G): C 174.800 174.800 174.114 0.686 RESID 29 (G): CA 46.000 46.000 45.481 0.519 RESID 29 (G): H 8.520 8.520 8.818 -0.298 RESID 30 (A): HA 4.040 4.040 4.599 -0.559 RESID 30 (A): CA 54.800 54.800 53.189 1.611 RESID 30 (A): CB 18.200 18.200 19.092 -0.892 RESID 31 (T): N 116.970 116.970 116.058 0.912 RESID 31 (T): HA 3.740 3.740 3.988 -0.248 RESID 31 (T): C 175.300 175.300 176.060 -0.760 RESID 31 (T): CA 67.000 67.000 67.137 -0.137 RESID 31 (T): CB 68.700 68.700 68.790 -0.090 RESID 31 (T): H 8.110 8.110 8.346 -0.236 RESID 32 (K): N 120.540 120.540 121.990 -1.450 RESID 32 (K): HA 3.590 3.590 4.230 -0.640 RESID 32 (K): C 176.900 176.900 178.742 -1.842 RESID 32 (K): CA 59.800 59.800 58.794 1.006 RESID 32 (K): CB 32.400 32.400 31.916 0.484 RESID 32 (K): H 6.860 6.860 8.230 -1.370 RESID 33 (I): N 115.940 115.940 118.028 -2.088 RESID 33 (I): HA 3.710 3.710 3.745 -0.035 RESID 33 (I): C 179.000 179.000 178.177 0.823 RESID 33 (I): CA 64.000 64.000 64.299 -0.299 RESID 33 (I): CB 38.000 38.000 37.489 0.511 RESID 33 (I): H 7.380 7.380 8.046 -0.666 RESID 34 (R): N 118.350 118.350 120.955 -2.605 RESID 34 (R): HA 4.040 4.040 4.074 -0.034 RESID 34 (R): C 180.000 180.000 178.592 1.408 RESID 34 (R): CA 59.400 59.400 59.744 -0.344 RESID 34 (R): CB 30.300 30.300 30.179 0.121 RESID 34 (R): H 8.250 8.250 7.585 0.665 RESID 35 (L): N 117.420 117.420 119.581 -2.161 RESID 35 (L): HA 4.170 4.170 4.110 0.060 RESID 35 (L): C 179.000 179.000 179.301 -0.301 RESID 35 (L): CA 58.000 58.000 57.845 0.155 RESID 35 (L): CB 40.800 40.800 41.891 -1.091 RESID 35 (L): H 8.340 8.340 7.976 0.364 RESID 36 (E): N 117.890 117.890 119.362 -1.472 RESID 36 (E): HA 4.020 4.020 4.141 -0.121 RESID 36 (E): C 180.100 180.100 178.701 1.399 RESID 36 (E): CA 60.200 60.200 59.200 1.000 RESID 36 (E): CB 28.300 28.300 29.415 -1.115 RESID 36 (E): H 8.610 8.610 8.071 0.539 RESID 37 (R): N 121.100 121.100 120.105 0.995 RESID 37 (R): HA 4.240 4.240 4.041 0.199 RESID 37 (R): C 178.100 178.100 178.694 -0.594 RESID 37 (R): CA 58.500 58.500 59.710 -1.210 RESID 37 (R): CB 30.200 30.200 30.287 -0.087 RESID 37 (R): H 7.980 7.980 8.275 -0.295 RESID 38 (S): N 115.420 115.420 114.387 1.033 RESID 38 (S): HA 4.380 4.380 4.501 -0.121 RESID 38 (S): C 177.300 177.300 175.866 1.434 RESID 38 (S): CA 62.200 62.200 61.011 1.189 RESID 38 (S): CB 63.200 63.200 63.505 -0.305 RESID 38 (S): H 8.230 8.230 8.240 -0.010 RESID 39 (A): N 123.970 123.970 123.903 0.067 RESID 39 (A): HA 3.630 3.630 3.712 -0.082 RESID 39 (A): C 179.500 179.500 178.615 0.885 RESID 39 (A): CA 54.700 54.700 54.379 0.321 RESID 39 (A): CB 18.000 18.000 18.332 -0.332 RESID 39 (A): H 8.280 8.280 7.635 0.645 RESID 40 (K): N 121.690 121.690 118.696 2.994 RESID 40 (K): HA 4.090 4.090 4.008 0.082 RESID 40 (K): C 178.000 178.000 178.083 -0.083 RESID 40 (K): CA 58.400 58.400 59.132 -0.731 RESID 40 (K): CB 31.800 31.800 32.390 -0.590 RESID 40 (K): H 7.930 7.930 8.111 -0.181 RESID 41 (D): N 118.730 118.730 119.143 -0.413 RESID 41 (D): HA 4.360 4.360 4.451 -0.091 RESID 41 (D): C 179.900 179.900 178.547 1.353 RESID 41 (D): CA 57.700 57.700 56.841 0.859 RESID 41 (D): CB 39.600 39.600 40.188 -0.588 RESID 41 (D): H 8.320 8.320 7.780 0.540 RESID 42 (I): N 118.180 118.180 119.193 -1.013 RESID 42 (I): HA 3.690 3.690 3.709 -0.019 RESID 42 (I): C 177.400 177.400 177.631 -0.231 RESID 42 (I): CA 65.200 65.200 65.675 -0.475 RESID 42 (I): CB 37.900 37.900 37.632 0.268 RESID 42 (I): H 7.420 7.420 7.369 0.051 RESID 43 (T): N 113.360 113.360 110.770 2.590 RESID 43 (T): HA 3.770 3.770 3.945 -0.175 RESID 43 (T): C 177.800 177.800 176.193 1.607 RESID 43 (T): CA 66.400 66.400 65.548 0.852 RESID 43 (T): CB 67.400 67.400 68.418 -1.018 RESID 43 (T): H 7.610 7.610 7.479 0.131 RESID 44 (D): N 123.650 123.650 121.782 1.868 RESID 44 (D): HA 4.410 4.410 4.359 0.051 RESID 44 (D): C 179.200 179.200 178.209 0.991 RESID 44 (D): CA 57.200 57.200 57.207 -0.007 RESID 44 (D): CB 39.600 39.600 40.600 -1.000 RESID 44 (D): H 9.260 9.260 7.867 1.393 RESID 45 (E): N 123.560 123.560 119.720 3.840 RESID 45 (E): HA 4.370 4.370 4.117 0.253 RESID 45 (E): C 178.500 178.500 179.181 -0.681 RESID 45 (E): CA 58.200 58.200 59.023 -0.823 RESID 45 (E): CB 29.200 29.200 29.775 -0.575 RESID 45 (E): H 7.750 7.750 7.947 -0.197 RESID 46 (I): N 119.940 119.940 114.162 5.778 RESID 46 (I): HA 3.620 3.620 3.834 -0.214 RESID 46 (I): C 177.600 177.600 177.647 -0.047 RESID 46 (I): CA 65.600 65.600 63.846 1.754 RESID 46 (I): CB 37.000 37.000 37.498 -0.498 RESID 46 (I): H 8.360 8.360 7.312 1.048 RESID 47 (D): N 120.730 120.730 121.436 -0.706 RESID 47 (D): HA 4.400 4.400 4.267 0.133 RESID 47 (D): C 178.900 178.900 177.942 0.958 RESID 47 (D): CA 57.500 57.500 57.409 0.091 RESID 47 (D): CB 39.900 39.900 40.902 -1.002 RESID 47 (D): H 8.280 8.280 8.110 0.170 RESID 48 (A): N 123.870 123.870 121.066 2.804 RESID 48 (A): HA 4.120 4.120 4.051 0.069 RESID 48 (A): C 180.400 180.400 179.595 0.805 RESID 48 (A): CA 55.500 55.500 54.803 0.697 RESID 48 (A): CB 17.800 17.800 18.264 -0.464 RESID 48 (A): H 7.880 7.880 7.613 0.267 RESID 49 (I): N 121.970 121.970 118.216 3.754 RESID 49 (I): HA 3.730 3.730 3.590 0.140 RESID 49 (I): C 178.400 178.400 177.820 0.580 RESID 49 (I): CA 65.900 65.900 64.931 0.969 RESID 49 (I): CB 37.500 37.500 37.511 -0.011 RESID 49 (I): H 8.710 8.710 7.463 1.247 RESID 50 (K): N 119.820 119.820 119.942 -0.122 RESID 50 (K): HA 3.880 3.880 3.712 0.168 RESID 50 (K): C 179.900 179.900 179.311 0.589 RESID 50 (K): CA 60.400 60.400 59.189 1.211 RESID 50 (K): CB 31.900 31.900 31.608 0.292 RESID 50 (K): H 8.540 8.540 7.750 0.790 RESID 51 (K): N 121.960 121.960 118.555 3.405 RESID 51 (K): HA 4.090 4.090 4.050 0.040 RESID 51 (K): C 179.200 179.200 179.036 0.164 RESID 51 (K): CA 59.300 59.300 59.046 0.254 RESID 51 (K): CB 31.400 31.400 32.035 -0.635 RESID 51 (K): H 8.070 8.070 7.379 0.691 RESID 52 (D): N 121.710 121.710 119.475 2.235 RESID 52 (D): HA 4.470 4.470 4.486 -0.016 RESID 52 (D): C 178.500 178.500 178.885 -0.385 RESID 52 (D): CA 57.000 57.000 56.750 0.250 RESID 52 (D): CB 41.000 41.000 40.837 0.162 RESID 52 (D): H 8.340 8.340 7.788 0.552 RESID 53 (A): N 121.990 121.990 121.717 0.273 RESID 53 (A): HA 3.340 3.340 4.180 -0.840 RESID 53 (A): C 179.500 179.500 179.043 0.457 RESID 53 (A): CA 55.100 55.100 55.041 0.059 RESID 53 (A): CB 18.100 18.100 18.421 -0.321 RESID 53 (A): H 8.800 8.800 8.470 0.330 RESID 54 (A): N 119.970 119.970 119.882 0.088 RESID 54 (A): HA 4.150 4.150 4.096 0.054 RESID 54 (A): C 181.600 181.600 179.126 2.474 RESID 54 (A): CA 54.700 54.700 54.334 0.366 RESID 54 (A): CB 17.800 17.800 18.326 -0.526 RESID 54 (A): H 7.730 7.730 7.301 0.429 RESID 55 (L): N 119.660 119.660 117.597 2.063 RESID 55 (L): HA 4.140 4.140 4.064 0.076 RESID 55 (L): C 179.100 179.100 177.294 1.806 RESID 55 (L): CA 57.000 57.000 56.824 0.176 RESID 55 (L): CB 41.900 41.900 41.937 -0.037 RESID 55 (L): H 7.660 7.660 7.419 0.241 RESID 56 (K): N 117.160 117.160 118.021 -0.861 RESID 56 (K): HA 4.210 4.210 4.386 -0.176 RESID 56 (K): C 176.600 176.600 176.659 -0.059 RESID 56 (K): CA 56.100 56.100 55.297 0.803 RESID 56 (K): CB 33.200 33.200 33.254 -0.054 RESID 56 (K): H 7.610 7.610 7.209 0.401 RESID 57 (G): N 108.680 108.680 112.133 -3.453 RESID 57 (G): C 174.400 174.400 173.885 0.515 RESID 57 (G): CA 46.200 46.200 44.949 1.251 RESID 57 (G): H 7.710 7.710 8.610 -0.900 RESID 58 (V): N 121.000 121.000 121.680 -0.680 RESID 58 (V): HA 3.900 3.900 4.048 -0.148 RESID 58 (V): C 174.200 174.200 176.167 -1.967 RESID 58 (V): CA 61.500 61.500 61.497 0.003 RESID 58 (V): CB 32.800 32.800 33.386 -0.587 RESID 58 (V): H 7.990 7.990 7.697 0.293 RESID 59 (N): N 124.960 124.960 125.851 -0.891 RESID 59 (N): HA 4.670 4.670 4.721 -0.051 RESID 59 (N): C 175.700 175.700 175.873 -0.173 RESID 59 (N): CA 51.600 51.600 53.214 -1.614 RESID 59 (N): CB 39.100 39.100 36.854 2.246 RESID 59 (N): H 8.460 8.460 8.928 -0.468 RESID 60 (F): N 124.460 124.460 124.010 0.450 RESID 60 (F): HA 4.140 4.140 4.093 0.047 RESID 60 (F): C 177.000 177.000 175.002 1.998 RESID 60 (F): CA 60.400 60.400 60.771 -0.371 RESID 60 (F): CB 39.200 39.200 39.653 -0.453 RESID 60 (F): H 8.780 8.780 8.395 0.385 RESID 61 (D): N 119.270 119.270 116.180 3.090 RESID 61 (D): HA 4.490 4.490 4.654 -0.164 RESID 61 (D): C 177.000 177.000 175.840 1.160 RESID 61 (D): CA 55.500 55.500 54.277 1.223 RESID 61 (D): CB 40.000 40.000 40.490 -0.490 RESID 61 (D): H 8.400 8.400 8.522 -0.122 RESID 62 (A): N 122.020 122.020 122.326 -0.306 RESID 62 (A): HA 4.200 4.200 4.101 0.099 RESID 62 (A): C 178.300 178.300 175.541 2.759 RESID 62 (A): CA 52.900 52.900 53.081 -0.181 RESID 62 (A): CB 18.500 18.500 19.100 -0.600 RESID 62 (A): H 7.740 7.740 7.165 0.575 RESID 63 (F): N 116.940 116.940 119.904 -2.964 RESID 63 (F): HA 4.380 4.380 4.473 -0.093 RESID 63 (F): C 176.100 176.100 174.260 1.840 RESID 63 (F): CA 58.300 58.300 57.704 0.596 RESID 63 (F): CB 38.800 38.800 41.654 -2.854 RESID 63 (F): H 7.730 7.730 8.148 -0.418 RESID 64 (K): N 119.840 119.840 124.428 -4.588 RESID 64 (K): HA 4.220 4.220 4.426 -0.206 RESID 64 (K): C 176.100 176.100 176.395 -0.295 RESID 64 (K): CA 56.600 56.600 56.111 0.488 RESID 64 (K): CB 32.900 32.900 33.274 -0.374 RESID 64 (K): H 7.650 7.650 8.158 -0.508 RESID 65 (D): N 120.770 120.770 120.938 -0.168 RESID 65 (D): HA 4.570 4.570 4.410 0.160 RESID 65 (D): C 176.100 176.100 175.692 0.408 RESID 65 (D): CA 54.200 54.200 55.547 -1.347 RESID 65 (D): CB 40.900 40.900 41.167 -0.267 RESID 65 (D): H 8.030 8.030 8.528 -0.498 RESID 66 (K): N 122.070 122.070 116.843 5.227 RESID 66 (K): HA 4.280 4.280 4.366 -0.086 RESID 66 (K): C 176.800 176.800 175.294 1.506 RESID 66 (K): CA 56.500 56.500 55.538 0.962 RESID 66 (K): CB 32.800 32.800 34.407 -1.607 RESID 66 (K): H 8.180 8.180 7.540 0.640 RESID 67 (K): N 122.170 122.170 124.354 -2.184 RESID 67 (K): HA 4.350 4.350 4.563 -0.213 RESID 67 (K): C 177.000 177.000 175.957 1.043 RESID 67 (K): CA 56.600 56.600 56.178 0.422 RESID 67 (K): CB 32.800 32.800 32.002 0.798 RESID 67 (K): H 8.460 8.460 8.589 -0.129 RESID 68 (T): N 114.390 114.390 115.346 -0.956 RESID 68 (T): HA 4.330 4.330 4.668 -0.338 RESID 68 (T): C 175.200 175.200 174.385 0.815 RESID 68 (T): CA 62.000 62.000 60.949 1.052 RESID 68 (T): CB 69.900 69.900 70.568 -0.668 RESID 68 (T): H 8.120 8.120 8.317 -0.197 RESID 69 (G): N 111.200 111.200 112.838 -1.638 RESID 69 (G): CA 45.200 45.200 45.098 0.102 RESID 69 (G): H 8.450 8.450 8.583 -0.133 RESID 70 (S): CA 58.400 58.400 57.123 1.277 RESID 70 (S): CB 64.000 64.000 64.296 -0.296 RESID 71 (G): N 111.200 111.200 108.565 2.635 RESID 71 (G): CA 45.000 45.000 46.675 -1.675 RESID 71 (G): H 8.580 8.580 8.659 -0.079 RESID 72 (V): N 118.910 118.910 120.861 -1.951 RESID 72 (V): HA 4.130 4.130 3.883 0.247 RESID 72 (V): C 176.100 176.100 176.664 -0.564 RESID 72 (V): CA 62.100 62.100 63.692 -1.592 RESID 72 (V): CB 32.500 32.500 31.853 0.647 RESID 72 (V): H 7.860 7.860 7.399 0.461 RESID 73 (S): N 118.500 118.500 113.891 4.609 RESID 73 (S): C 176.100 176.100 174.995 1.105 RESID 73 (S): CA 58.300 58.300 60.906 -2.606 RESID 73 (S): CB 63.800 63.800 61.845 1.955 RESID 73 (S): H 8.300 8.300 8.597 -0.297 RESID 74 (E): N 122.560 122.560 121.554 1.006 RESID 74 (E): HA 4.270 4.270 4.637 -0.367 RESID 74 (E): CA 55.700 55.700 55.504 0.196 RESID 74 (E): CB 30.500 30.500 30.836 -0.336 RESID 74 (E): H 8.360 8.360 8.646 -0.286 RESID 75 (N): N 122.830 122.830 115.836 6.994 RESID 75 (N): HA 4.820 4.820 4.584 0.236 RESID 75 (N): C 174.800 174.800 173.497 1.303 RESID 75 (N): CA 51.400 51.400 53.437 -2.037 RESID 75 (N): CB 39.200 39.200 36.817 2.383 RESID 75 (N): H 8.450 8.450 7.338 1.112 RESID 76 (P): HA 4.180 4.180 4.442 -0.262 RESID 76 (P): CA 65.200 65.200 64.190 1.010 RESID 76 (P): CB 32.000 32.000 32.009 -0.009 RESID 77 (F): N 118.060 118.060 120.071 -2.011 RESID 77 (F): HA 4.270 4.270 4.334 -0.064 RESID 77 (F): C 177.500 177.500 176.636 0.864 RESID 77 (F): CA 61.500 61.500 61.219 0.281 RESID 77 (F): CB 39.400 39.400 39.454 -0.054 RESID 77 (F): H 8.430 8.430 7.869 0.561 RESID 78 (I): N 119.350 119.350 119.121 0.229 RESID 78 (I): HA 3.500 3.500 3.779 -0.279 RESID 78 (I): C 177.400 177.400 176.894 0.506 RESID 78 (I): CA 63.500 63.500 63.470 0.030 RESID 78 (I): CB 37.000 37.000 37.834 -0.834 RESID 78 (I): H 7.540 7.540 7.881 -0.341 RESID 79 (L): N 118.450 118.450 118.355 0.095 RESID 79 (L): HA 4.150 4.150 4.020 0.130 RESID 79 (L): C 179.200 179.200 179.186 0.014 RESID 79 (L): CA 57.800 57.800 57.576 0.224 RESID 79 (L): CB 41.100 41.100 41.784 -0.684 RESID 79 (L): H 7.260 7.260 7.425 -0.165 RESID 80 (E): N 117.980 117.980 118.630 -0.650 RESID 80 (E): HA 3.650 3.650 3.966 -0.316 RESID 80 (E): C 178.700 178.700 178.807 -0.107 RESID 80 (E): CA 59.300 59.300 58.871 0.429 RESID 80 (E): CB 29.500 29.500 29.074 0.426 RESID 80 (E): H 7.890 7.890 7.710 0.180 RESID 81 (A): N 122.040 122.040 122.635 -0.595 RESID 81 (A): HA 3.800 3.800 4.006 -0.206 RESID 81 (A): C 179.500 179.500 178.744 0.756 RESID 81 (A): CA 55.200 55.200 54.785 0.415 RESID 81 (A): CB 18.800 18.800 18.174 0.626 RESID 81 (A): H 8.400 8.400 7.580 0.820 RESID 82 (K): N 116.000 116.000 117.758 -1.758 RESID 82 (K): HA 3.850 3.850 4.069 -0.219 RESID 82 (K): C 180.300 180.300 178.612 1.688 RESID 82 (K): CA 61.100 61.100 58.819 2.281 RESID 82 (K): CB 32.200 32.200 32.236 -0.036 RESID 82 (K): H 8.000 8.000 7.530 0.470 RESID 83 (V): N 122.920 122.920 119.960 2.960 RESID 83 (V): HA 3.330 3.330 3.635 -0.305 RESID 83 (V): C 178.300 178.300 178.194 0.106 RESID 83 (V): CA 67.900 67.900 65.885 2.015 RESID 83 (V): CB 31.200 31.200 31.660 -0.460 RESID 83 (V): H 8.110 8.110 7.910 0.200 RESID 84 (R): N 121.770 121.770 119.302 2.468 RESID 84 (R): C 179.500 179.500 178.554 0.946 RESID 84 (R): CA 59.200 59.200 59.363 -0.163 RESID 84 (R): CB 30.800 30.800 30.038 0.762 RESID 84 (R): H 8.710 8.710 7.419 1.291 RESID 85 (A): N 119.450 119.450 120.737 -1.287 RESID 85 (A): HA 3.890 3.890 4.251 -0.361 RESID 85 (A): C 179.500 179.500 179.069 0.431 RESID 85 (A): CA 55.000 55.000 54.877 0.123 RESID 85 (A): CB 19.000 19.000 18.618 0.382 RESID 85 (A): H 8.700 8.700 7.637 1.063 RESID 86 (T): N 106.650 106.650 110.366 -3.716 RESID 86 (T): HA 3.970 3.970 4.235 -0.265 RESID 86 (T): C 177.700 177.700 176.790 0.910 RESID 86 (T): CA 66.000 66.000 65.529 0.471 RESID 86 (T): CB 68.200 68.200 68.367 -0.167 RESID 86 (T): H 8.150 8.150 7.850 0.300 RESID 87 (T): N 120.430 120.430 120.680 -0.250 RESID 87 (T): HA 4.050 4.050 4.084 -0.034 RESID 87 (T): C 176.800 176.800 176.091 0.709 RESID 87 (T): CA 67.300 67.300 67.676 -0.376 RESID 87 (T): CB 68.600 68.600 68.375 0.225 RESID 87 (T): H 7.920 7.920 7.610 0.310 RESID 88 (V): N 119.230 119.230 120.400 -1.170 RESID 88 (V): HA 3.980 3.980 3.867 0.113 RESID 88 (V): C 178.500 178.500 176.749 1.751 RESID 88 (V): CA 65.600 65.600 64.885 0.715 RESID 88 (V): CB 31.700 31.700 31.522 0.178 RESID 88 (V): H 7.380 7.380 7.350 0.030 RESID 89 (A): N 124.260 124.260 121.618 2.642 RESID 89 (A): HA 4.250 4.250 3.922 0.328 RESID 89 (A): C 179.900 179.900 179.128 0.772 RESID 89 (A): CA 54.900 54.900 55.673 -0.773 RESID 89 (A): CB 19.500 19.500 17.964 1.536 RESID 89 (A): H 8.390 8.390 7.729 0.661 RESID 90 (E): N 120.180 120.180 117.715 2.465 RESID 90 (E): HA 3.720 3.720 3.994 -0.274 RESID 90 (E): C 177.600 177.600 178.838 -1.238 RESID 90 (E): CA 59.900 59.900 59.409 0.491 RESID 90 (E): CB 28.300 28.300 29.003 -0.703 RESID 90 (E): H 8.520 8.520 7.955 0.565 RESID 91 (K): N 116.340 116.340 119.614 -3.274 RESID 91 (K): HA 3.960 3.960 3.989 -0.029 RESID 91 (K): C 179.200 179.200 179.143 0.057 RESID 91 (K): CA 59.800 59.800 58.936 0.864 RESID 91 (K): CB 32.000 32.000 32.177 -0.177 RESID 91 (K): H 7.210 7.210 7.372 -0.162 RESID 92 (F): N 120.990 120.990 120.580 0.410 RESID 92 (F): HA 4.510 4.510 4.147 0.363 RESID 92 (F): C 175.100 175.100 177.193 -2.093 RESID 92 (F): CA 59.800 59.800 61.362 -1.562 RESID 92 (F): CB 39.200 39.200 39.269 -0.069 RESID 92 (F): H 7.180 7.180 8.041 -0.861 RESID 93 (V): N 120.330 120.330 119.307 1.023 RESID 93 (V): HA 3.090 3.090 3.522 -0.432 RESID 93 (V): C 177.500 177.500 177.870 -0.370 RESID 93 (V): CA 66.900 66.900 66.716 0.184 RESID 93 (V): CB 31.400 31.400 31.691 -0.291 RESID 93 (V): H 7.930 7.930 7.546 0.384 RESID 94 (I): N 120.410 120.410 119.258 1.152 RESID 94 (I): HA 3.830 3.830 3.531 0.299 RESID 94 (I): C 177.700 177.700 177.468 0.232 RESID 94 (I): CA 65.000 65.000 65.149 -0.149 RESID 94 (I): CB 37.300 37.300 37.236 0.064 RESID 94 (I): H 8.180 8.180 7.496 0.684 RESID 95 (A): N 122.440 122.440 122.000 0.440 RESID 95 (A): HA 3.960 3.960 3.911 0.049 RESID 95 (A): C 179.600 179.600 179.507 0.093 RESID 95 (A): CA 55.900 55.900 55.002 0.898 RESID 95 (A): CB 17.200 17.200 18.018 -0.818 RESID 95 (A): H 7.340 7.340 7.554 -0.214 RESID 96 (I): N 119.330 119.330 117.917 1.413 RESID 96 (I): HA 3.440 3.440 3.667 -0.227 RESID 96 (I): C 177.400 177.400 178.046 -0.646 RESID 96 (I): CA 62.800 62.800 63.557 -0.757 RESID 96 (I): CB 34.400 34.400 36.769 -2.369 RESID 96 (I): H 7.820 7.820 7.633 0.187 RESID 97 (E): N 118.440 118.440 121.366 -2.926 RESID 97 (E): HA 3.690 3.690 3.863 -0.173 RESID 97 (E): C 180.500 180.500 178.636 1.864 RESID 97 (E): CA 59.700 59.700 60.112 -0.412 RESID 97 (E): CB 29.700 29.700 29.276 0.424 RESID 97 (E): H 8.380 8.380 7.701 0.679 RESID 98 (E): N 120.470 120.470 119.185 1.285 RESID 98 (E): HA 3.940 3.940 3.996 -0.056 RESID 98 (E): C 180.600 180.600 179.050 1.550 RESID 98 (E): CA 59.700 59.700 59.349 0.351 RESID 98 (E): CB 30.200 30.200 29.749 0.451 RESID 98 (E): H 8.800 8.800 8.220 0.580 RESID 99 (E): N 119.230 119.230 119.349 -0.119 RESID 99 (E): HA 4.140 4.140 4.122 0.018 RESID 99 (E): C 178.900 178.900 178.485 0.415 RESID 99 (E): CA 58.600 58.600 58.598 0.002 RESID 99 (E): CB 29.300 29.300 29.372 -0.072 RESID 99 (E): H 8.840 8.840 8.137 0.703 RESID 100 (A): N 121.950 121.950 122.228 -0.278 RESID 100 (A): HA 4.000 4.000 4.182 -0.182 RESID 100 (A): C 179.000 179.000 179.729 -0.729 RESID 100 (A): CA 56.300 56.300 55.414 0.886 RESID 100 (A): CB 16.800 16.800 18.084 -1.284 RESID 100 (A): H 9.400 9.400 8.011 1.389 RESID 101 (T): N 111.820 111.820 113.486 -1.666 RESID 101 (T): HA 3.750 3.750 4.053 -0.303 RESID 101 (T): CA 67.500 67.500 65.543 1.956 RESID 101 (T): CB 68.600 68.600 68.573 0.027 RESID 101 (T): H 7.770 7.770 7.833 -0.063 RESID 102 (K): N 122.940 122.940 121.126 1.814 RESID 102 (K): HA 4.090 4.090 4.146 -0.056 RESID 102 (K): CA 59.200 59.200 58.702 0.498 RESID 102 (K): CB 32.500 32.500 32.398 0.102 RESID 102 (K): H 7.870 7.870 7.626 0.244 RESID 103 (L): N 117.690 117.690 117.001 0.689 RESID 103 (L): HA 4.490 4.490 4.500 -0.010 RESID 103 (L): C 178.140 178.140 176.239 1.901 RESID 103 (L): CA 54.000 54.000 54.268 -0.268 RESID 103 (L): CB 43.100 43.100 42.093 1.007 RESID 103 (L): H 7.550 7.550 7.734 -0.184 RESID 104 (K): N 122.210 122.210 121.802 0.408 RESID 104 (K): HA 3.930 3.930 4.187 -0.257 RESID 104 (K): C 178.000 178.000 175.775 2.225 RESID 104 (K): CA 61.300 61.300 57.554 3.746 RESID 104 (K): CB 32.800 32.800 31.048 1.752 RESID 104 (K): H 7.500 7.500 7.703 -0.203 RESID 105 (E): N 114.920 114.920 124.764 -9.844 RESID 105 (E): HA 4.560 4.560 4.347 0.213 RESID 105 (E): C 177.900 177.900 175.252 2.648 RESID 105 (E): CA 57.660 57.660 56.879 0.781 RESID 105 (E): CB 30.400 30.400 29.505 0.895 RESID 105 (E): H 8.780 8.780 8.671 0.109 RESID 106 (T): N 107.260 107.260 107.867 -0.607 RESID 106 (T): HA 4.550 4.550 4.060 0.490 RESID 106 (T): C 176.300 176.300 175.379 0.921 RESID 106 (T): CA 61.900 61.900 62.737 -0.837 RESID 106 (T): CB 70.400 70.400 67.863 2.537 RESID 106 (T): H 7.570 7.570 8.207 -0.637 RESID 107 (G): N 112.110 112.110 109.876 2.234 RESID 107 (G): C 172.800 172.800 174.020 -1.220 RESID 107 (G): CA 45.400 45.400 46.565 -1.165 RESID 107 (G): H 9.000 9.000 8.386 0.614 RESID 108 (S): N 119.030 119.030 111.326 7.704 RESID 108 (S): CA 56.300 56.300 57.438 -1.137 RESID 108 (S): CB 66.300 66.300 64.026 2.274 RESID 108 (S): H 8.950 8.950 7.758 1.192 RESID 109 (S): HA 4.480 4.480 5.028 -0.548 RESID 109 (S): C 177.000 177.000 176.420 0.580 RESID 109 (S): CA 61.600 61.600 58.852 2.748 RESID 109 (S): CB 62.900 62.900 63.763 -0.863 RESID 110 (G): N 108.100 108.100 109.915 -1.815 RESID 110 (G): C 177.100 177.100 175.577 1.523 RESID 110 (G): CA 46.200 46.200 46.300 -0.100 RESID 110 (G): H 8.480 8.480 8.363 0.117 RESID 111 (E): N 123.040 123.040 121.483 1.557 RESID 111 (E): HA 3.690 3.690 3.949 -0.259 RESID 111 (E): C 177.700 177.700 178.556 -0.856 RESID 111 (E): CA 59.500 59.500 58.521 0.979 RESID 111 (E): CB 28.700 28.700 29.280 -0.580 RESID 111 (E): H 7.560 7.560 8.464 -0.904 RESID 112 (F): N 118.270 118.270 117.206 1.064 RESID 112 (F): HA 4.420 4.420 4.408 0.012 RESID 112 (F): C 178.600 178.600 178.072 0.528 RESID 112 (F): CA 61.100 61.100 60.783 0.317 RESID 112 (F): CB 37.900 37.900 38.288 -0.388 RESID 112 (F): H 7.200 7.200 7.452 -0.252 RESID 113 (S): N 115.980 115.980 115.273 0.707 RESID 113 (S): HA 4.290 4.290 4.220 0.070 RESID 113 (S): C 178.600 178.600 176.329 2.271 RESID 113 (S): CA 62.700 62.700 61.608 1.092 RESID 113 (S): CB 62.800 62.800 62.683 0.117 RESID 113 (S): H 8.830 8.830 8.048 0.782 RESID 114 (A): N 123.130 123.130 122.445 0.685 RESID 114 (A): HA 4.380 4.380 4.122 0.258 RESID 114 (A): C 181.300 181.300 179.822 1.478 RESID 114 (A): CA 54.700 54.700 55.025 -0.325 RESID 114 (A): CB 18.400 18.400 18.337 0.063 RESID 114 (A): H 7.580 7.580 7.499 0.081 RESID 115 (M): N 118.700 118.700 117.059 1.641 RESID 115 (M): HA 3.980 3.980 4.146 -0.166 RESID 115 (M): C 178.000 178.000 178.656 -0.656 RESID 115 (M): CA 61.000 61.000 58.914 2.086 RESID 115 (M): CB 31.400 31.400 32.687 -1.287 RESID 115 (M): H 7.880 7.880 7.523 0.357 RESID 116 (Y): N 119.200 119.200 120.817 -1.617 RESID 116 (Y): HA 4.280 4.280 4.136 0.144 RESID 116 (Y): C 176.300 176.300 176.864 -0.564 RESID 116 (Y): CA 62.100 62.100 61.429 0.671 RESID 116 (Y): CB 38.300 38.300 38.327 -0.027 RESID 116 (Y): H 7.870 7.870 8.255 -0.385 RESID 117 (D): N 120.210 120.210 119.484 0.726 RESID 117 (D): HA 4.190 4.190 4.456 -0.266 RESID 117 (D): C 179.000 179.000 178.388 0.612 RESID 117 (D): CA 57.700 57.700 57.099 0.601 RESID 117 (D): CB 40.000 40.000 40.249 -0.249 RESID 117 (D): H 8.720 8.720 7.795 0.925 RESID 118 (L): N 118.420 118.420 119.679 -1.259 RESID 118 (L): HA 4.210 4.210 3.981 0.229 RESID 118 (L): C 178.600 178.600 179.081 -0.481 RESID 118 (L): CA 57.700 57.700 57.669 0.031 RESID 118 (L): CB 43.100 43.100 41.993 1.107 RESID 118 (L): H 7.510 7.510 7.783 -0.273 RESID 119 (M): N 118.470 118.470 118.923 -0.453 RESID 119 (M): HA 3.990 3.990 4.015 -0.025 RESID 119 (M): C 177.500 177.500 178.292 -0.792 RESID 119 (M): CA 60.500 60.500 57.652 2.848 RESID 119 (M): CB 33.900 33.900 31.349 2.551 RESID 119 (M): H 7.820 7.820 7.478 0.342 RESID 120 (F): N 119.580 119.580 120.404 -0.824 RESID 120 (F): HA 3.810 3.810 4.100 -0.290 RESID 120 (F): C 178.800 178.800 177.839 0.961 RESID 120 (F): CA 61.800 61.800 61.690 0.110 RESID 120 (F): CB 39.200 39.200 38.945 0.255 RESID 120 (F): H 8.940 8.940 7.606 1.334 RESID 121 (E): N 119.940 119.940 119.241 0.699 RESID 121 (E): HA 3.880 3.880 4.132 -0.252 RESID 121 (E): C 180.800 180.800 178.332 2.468 RESID 121 (E): CA 59.800 59.800 59.079 0.721 RESID 121 (E): CB 29.200 29.200 29.312 -0.112 RESID 121 (E): H 8.690 8.690 8.693 -0.003 RESID 122 (V): N 115.350 115.350 117.577 -2.227 RESID 122 (V): HA 3.740 3.740 3.763 -0.023 RESID 122 (V): C 176.500 176.500 177.149 -0.649 RESID 122 (V): CA 64.500 64.500 64.904 -0.404 RESID 122 (V): CB 31.300 31.300 32.070 -0.770 RESID 122 (V): H 8.210 8.210 7.832 0.378 RESID 123 (S): N 115.450 115.450 116.079 -0.629 RESID 123 (S): HA 4.270 4.270 4.075 0.195 RESID 123 (S): C 174.700 174.700 176.510 -1.810 RESID 123 (S): CA 62.000 62.000 61.170 0.830 RESID 123 (S): H 7.520 7.520 8.100 -0.580 RESID 124 (K): N 120.310 120.310 122.384 -2.074 RESID 124 (K): HA 3.970 3.970 4.203 -0.233 RESID 124 (K): C 176.600 176.600 176.282 0.318 RESID 124 (K): CA 61.100 61.100 59.795 1.305 RESID 124 (K): CB 28.500 28.500 30.240 -1.740 RESID 124 (K): H 6.930 6.930 7.489 -0.559 RESID 125 (P): HA 4.260 4.260 4.228 0.032 RESID 125 (P): CA 65.200 65.200 65.387 -0.187 RESID 125 (P): CB 30.600 30.600 31.207 -0.607 RESID 126 (L): N 116.020 116.020 117.723 -1.703 RESID 126 (L): HA 3.880 3.880 4.015 -0.135 RESID 126 (L): C 177.900 177.900 178.897 -0.997 RESID 126 (L): CA 57.700 57.700 57.234 0.466 RESID 126 (L): CB 41.800 41.800 41.376 0.424 RESID 126 (L): H 6.520 6.520 7.428 -0.908 RESID 127 (Q): N 120.500 120.500 119.610 0.890 RESID 127 (Q): C 180.600 180.600 177.386 3.214 RESID 127 (Q): CA 58.300 58.300 58.425 -0.125 RESID 127 (Q): CB 29.000 29.000 28.362 0.638 RESID 127 (Q): H 8.160 8.160 7.595 0.565 RESID 128 (K): N 120.000 120.000 115.924 4.076 RESID 128 (K): HA 4.050 4.050 4.075 -0.025 RESID 128 (K): C 177.100 177.100 177.988 -0.888 RESID 128 (K): CA 58.500 58.500 57.546 0.954 RESID 128 (K): CB 31.400 31.400 32.346 -0.946 RESID 128 (K): H 7.810 7.810 7.617 0.193 RESID 129 (L): N 118.530 118.530 118.447 0.083 RESID 129 (L): HA 3.970 3.970 4.521 -0.551 RESID 129 (L): C 175.200 175.200 177.473 -2.273 RESID 129 (L): CA 54.500 54.500 55.821 -1.321 RESID 129 (L): CB 42.400 42.400 43.280 -0.880 RESID 129 (L): H 7.220 7.220 7.473 -0.253 RESID 130 (G): N 101.490 101.490 104.081 -2.591 RESID 130 (G): C 174.800 174.800 172.649 2.151 RESID 130 (G): CA 45.100 45.100 45.018 0.082 RESID 130 (G): H 7.560 7.560 8.118 -0.558 RESID 131 (I): N 121.340 121.340 116.489 4.851 RESID 131 (I): HA 4.150 4.150 3.802 0.348 RESID 131 (I): C 174.300 174.300 174.586 -0.286 RESID 131 (I): CA 60.400 60.400 62.923 -2.523 RESID 131 (I): CB 35.200 35.200 37.796 -2.596 RESID 131 (I): H 7.290 7.290 8.306 -1.016 RESID 132 (Q): N 125.650 125.650 119.472 6.178 RESID 132 (Q): HA 4.010 4.010 4.334 -0.324 RESID 132 (Q): C 176.800 176.800 174.818 1.982 RESID 132 (Q): CA 57.600 57.600 55.721 1.879 RESID 132 (Q): CB 29.000 29.000 31.272 -2.272 RESID 132 (Q): H 8.080 8.080 8.366 -0.286 RESID 133 (E): N 114.890 114.890 121.451 -6.561 RESID 133 (E): HA 4.150 4.150 3.882 0.268 RESID 133 (E): C 177.100 177.100 176.671 0.429 RESID 133 (E): CA 57.100 57.100 57.843 -0.743 RESID 133 (E): CB 27.300 27.300 28.795 -1.495 RESID 133 (E): H 9.270 9.270 9.019 0.251 RESID 134 (M): N 121.210 121.210 117.104 4.106 RESID 134 (M): HA 4.350 4.350 4.091 0.259 RESID 134 (M): C 177.500 177.500 177.732 -0.232 RESID 134 (M): CA 57.900 57.900 58.940 -1.040 RESID 134 (M): CB 33.300 33.300 32.316 0.985 RESID 134 (M): H 7.620 7.620 8.436 -0.816 RESID 135 (T): N 113.170 113.170 115.224 -2.054 RESID 135 (T): HA 3.920 3.920 3.977 -0.057 RESID 135 (T): C 176.400 176.400 176.622 -0.222 RESID 135 (T): CA 65.900 65.900 66.536 -0.636 RESID 135 (T): CB 68.200 68.200 68.201 -0.001 RESID 135 (T): H 8.320 8.320 8.129 0.191 RESID 136 (K): N 123.440 123.440 122.378 1.062 RESID 136 (K): HA 3.930 3.930 4.093 -0.163 RESID 136 (K): C 177.600 177.600 179.419 -1.819 RESID 136 (K): CA 58.300 58.300 59.400 -1.100 RESID 136 (K): CB 32.000 32.000 32.093 -0.093 RESID 136 (K): H 8.060 8.060 8.374 -0.314 RESID 137 (T): N 114.590 114.590 115.672 -1.082 RESID 137 (T): HA 4.000 4.000 4.011 -0.011 RESID 137 (T): C 176.800 176.800 176.246 0.554 RESID 137 (T): CA 67.600 67.600 67.420 0.180 RESID 137 (T): CB 69.200 69.200 68.743 0.457 RESID 137 (T): H 7.950 7.950 8.044 -0.094 RESID 138 (V): N 119.080 119.080 121.083 -2.003 RESID 138 (V): HA 3.820 3.820 3.738 0.082 RESID 138 (V): C 176.900 176.900 177.629 -0.729 RESID 138 (V): CA 66.800 66.800 65.945 0.855 RESID 138 (V): CB 32.500 32.500 31.720 0.780 RESID 138 (V): H 7.320 7.320 7.595 -0.275 RESID 139 (S): N 116.630 116.630 116.209 0.421 RESID 139 (S): HA 4.680 4.680 4.440 0.240 RESID 139 (S): C 179.000 179.000 176.764 2.236 RESID 139 (S): CA 61.400 61.400 61.292 0.108 RESID 139 (S): CB 62.800 62.800 62.689 0.111 RESID 139 (S): H 8.990 8.990 8.715 0.275 RESID 140 (D): N 124.220 124.220 122.848 1.372 RESID 140 (D): HA 4.360 4.360 4.460 -0.100 RESID 140 (D): C 179.900 179.900 177.670 2.230 RESID 140 (D): CA 57.300 57.300 56.670 0.630 RESID 140 (D): CB 39.500 39.500 40.655 -1.155 RESID 140 (D): H 9.480 9.480 8.273 1.207 RESID 141 (A): N 121.420 121.420 122.105 -0.685 RESID 141 (A): HA 4.280 4.280 4.099 0.181 RESID 141 (A): C 179.800 179.800 179.040 0.760 RESID 141 (A): CA 54.400 54.400 54.978 -0.578 RESID 141 (A): CB 19.000 19.000 18.440 0.560 RESID 141 (A): H 7.340 7.340 7.224 0.116 RESID 142 (A): N 121.680 121.680 120.655 1.025 RESID 142 (A): HA 4.130 4.130 3.956 0.174 RESID 142 (A): C 178.800 178.800 178.954 -0.154 RESID 142 (A): CA 53.200 53.200 54.484 -1.284 RESID 142 (A): CB 18.300 18.300 18.091 0.209 RESID 142 (A): H 7.890 7.890 7.767 0.123 RESID 143 (E): N 117.690 117.690 118.506 -0.816 RESID 143 (E): HA 3.940 3.940 4.027 -0.087 RESID 143 (E): C 178.100 178.100 178.306 -0.206 RESID 143 (E): CA 58.700 58.700 58.732 -0.032 RESID 143 (E): CB 29.500 29.500 29.674 -0.174 RESID 143 (E): H 7.500 7.500 7.642 -0.142 RESID 144 (E): N 115.680 115.680 118.722 -3.042 RESID 144 (E): HA 4.160 4.160 4.174 -0.014 RESID 144 (E): C 176.100 176.100 177.078 -0.978 RESID 144 (E): CA 56.900 56.900 57.947 -1.046 RESID 144 (E): CB 31.100 31.100 30.517 0.583 RESID 144 (E): H 6.970 6.970 7.566 -0.596 RESID 145 (N): N 117.750 117.750 117.093 0.657 RESID 145 (N): HA 4.990 4.990 5.070 -0.080 RESID 145 (N): C 185.300 185.300 172.808 12.492 RESID 145 (N): CA 50.200 50.200 50.819 -0.619 RESID 145 (N): CB 41.100 41.100 39.192 1.908 RESID 145 (N): H 7.670 7.670 7.867 -0.197 RESID 146 (P): HA 4.630 4.630 4.570 0.060 RESID 146 (P): CA 61.000 61.000 62.204 -1.204 RESID 146 (P): CB 31.300 31.300 31.249 0.051 RESID 147 (P): HA 4.440 4.440 4.285 0.155 RESID 147 (P): CA 62.900 62.900 63.762 -0.862 RESID 147 (P): CB 28.400 28.400 31.871 -3.471 RESID 148 (T): N 106.090 106.090 114.981 -8.891 RESID 148 (T): HA 4.530 4.530 4.592 -0.062 RESID 148 (T): C 174.300 174.300 173.621 0.679 RESID 148 (T): CA 61.200 61.200 62.141 -0.940 RESID 148 (T): CB 68.600 68.600 70.639 -2.040 RESID 148 (T): H 7.800 7.800 8.389 -0.589 RESID 149 (T): N 108.650 108.650 114.100 -5.450 RESID 149 (T): HA 4.170 4.170 4.459 -0.289 RESID 149 (T): C 173.100 173.100 172.846 0.254 RESID 149 (T): CA 58.800 58.800 60.634 -1.834 RESID 149 (T): CB 73.100 73.100 72.425 0.675 RESID 149 (T): H 7.350 7.350 7.252 0.098 RESID 150 (A): N 123.270 123.270 123.751 -0.481 RESID 150 (A): HA 3.020 3.020 3.216 -0.196 RESID 150 (A): CA 55.000 55.000 54.977 0.023 RESID 150 (A): CB 18.700 18.700 18.119 0.581 RESID 150 (A): H 7.750 7.750 8.639 -0.889 RESID 151 (Q): N 114.920 114.920 116.499 -1.579 RESID 151 (Q): HA 3.750 3.750 4.045 -0.295 RESID 151 (Q): C 178.400 178.400 178.411 -0.011 RESID 151 (Q): CA 58.800 58.800 58.598 0.202 RESID 151 (Q): CB 27.200 27.200 28.316 -1.116 RESID 151 (Q): H 8.300 8.300 8.588 -0.288 RESID 152 (G): N 107.280 107.280 108.502 -1.222 RESID 152 (G): C 174.900 174.900 176.119 -1.219 RESID 152 (G): CA 47.200 47.200 46.999 0.201 RESID 152 (G): H 7.920 7.920 7.636 0.284 RESID 153 (V): N 119.440 119.440 122.222 -2.782 RESID 153 (V): HA 3.470 3.470 3.670 -0.200 RESID 153 (V): C 177.700 177.700 177.599 0.101 RESID 153 (V): CA 67.800 67.800 66.280 1.520 RESID 153 (V): CB 31.700 31.700 31.484 0.216 RESID 153 (V): H 7.390 7.390 7.537 -0.147 RESID 154 (L): N 118.990 118.990 120.007 -1.017 RESID 154 (L): HA 3.910 3.910 3.771 0.139 RESID 154 (L): C 180.400 180.400 178.411 1.989 RESID 154 (L): CA 58.300 58.300 58.367 -0.068 RESID 154 (L): CB 41.000 41.000 41.598 -0.598 RESID 154 (L): H 8.640 8.640 7.717 0.923 RESID 155 (E): N 120.980 120.980 118.118 2.862 RESID 155 (E): HA 4.120 4.120 4.047 0.073 RESID 155 (E): C 179.400 179.400 178.973 0.427 RESID 155 (E): CA 58.900 58.900 59.234 -0.334 RESID 155 (E): CB 29.200 29.200 29.372 -0.172 RESID 155 (E): H 8.000 8.000 7.662 0.338 RESID 156 (I): N 121.830 121.830 120.059 1.771 RESID 156 (I): HA 3.580 3.580 3.879 -0.299 RESID 156 (I): C 178.000 178.000 177.984 0.016 RESID 156 (I): CA 65.500 65.500 61.534 3.966 RESID 156 (I): CB 39.600 39.600 36.687 2.913 RESID 156 (I): H 8.040 8.040 7.889 0.151 RESID 157 (A): N 121.470 121.470 123.508 -2.038 RESID 157 (A): HA 3.900 3.900 4.062 -0.162 RESID 157 (A): C 178.800 178.800 179.351 -0.551 RESID 157 (A): CA 55.300 55.300 55.205 0.095 RESID 157 (A): CB 18.100 18.100 18.279 -0.179 RESID 157 (A): H 8.950 8.950 8.647 0.303 RESID 158 (K): N 118.470 118.470 119.065 -0.595 RESID 158 (K): HA 3.910 3.910 3.972 -0.062 RESID 158 (K): C 179.300 179.300 178.516 0.784 RESID 158 (K): CA 59.500 59.500 59.880 -0.380 RESID 158 (K): CB 31.400 31.400 32.327 -0.927 RESID 158 (K): H 8.000 8.000 8.020 -0.020 RESID 159 (K): N 118.000 118.000 118.934 -0.934 RESID 159 (K): HA 4.050 4.050 4.084 -0.034 RESID 159 (K): C 180.200 180.200 179.317 0.883 RESID 159 (K): CA 59.500 59.500 59.126 0.374 RESID 159 (K): CB 30.900 30.900 32.311 -1.411 RESID 159 (K): H 7.530 7.530 7.501 0.029 RESID 160 (M): N 120.990 120.990 119.494 1.496 RESID 160 (M): HA 3.800 3.800 4.158 -0.358 RESID 160 (M): C 177.400 177.400 177.877 -0.477 RESID 160 (M): CA 60.600 60.600 59.880 0.720 RESID 160 (M): CB 31.800 31.800 32.783 -0.983 RESID 160 (M): H 8.660 8.660 7.843 0.817 RESID 161 (R): N 119.480 119.480 119.743 -0.263 RESID 161 (R): HA 3.800 3.800 3.977 -0.177 RESID 161 (R): C 177.900 177.900 178.774 -0.874 RESID 161 (R): CA 60.600 60.600 59.771 0.829 RESID 161 (R): CB 29.800 29.800 30.214 -0.414 RESID 161 (R): H 9.280 9.280 8.432 0.848 RESID 162 (E): N 118.700 118.700 118.487 0.213 RESID 162 (E): HA 4.000 4.000 4.061 -0.061 RESID 162 (E): C 179.100 179.100 178.672 0.428 RESID 162 (E): CA 59.800 59.800 59.328 0.472 RESID 162 (E): CB 29.500 29.500 29.241 0.259 RESID 162 (E): H 8.430 8.430 8.157 0.273 RESID 163 (K): N 119.310 119.310 120.411 -1.101 RESID 163 (K): HA 4.210 4.210 4.081 0.129 RESID 163 (K): C 177.900 177.900 179.151 -1.251 RESID 163 (K): CA 58.900 58.900 59.298 -0.398 RESID 163 (K): CB 31.100 31.100 32.373 -1.272 RESID 163 (K): H 7.440 7.440 7.526 -0.086 RESID 164 (L): N 117.630 117.630 119.153 -1.523 RESID 164 (L): HA 3.890 3.890 4.010 -0.120 RESID 164 (L): C 178.700 178.700 179.052 -0.352 RESID 164 (L): CA 58.000 58.000 58.365 -0.366 RESID 164 (L): CB 41.500 41.500 41.624 -0.124 RESID 164 (L): H 8.180 8.180 7.929 0.251 RESID 165 (Q): N 117.710 117.710 118.423 -0.713 RESID 165 (Q): HA 4.310 4.310 3.952 0.358 RESID 165 (Q): C 179.200 179.200 178.124 1.076 RESID 165 (Q): CA 58.500 58.500 59.186 -0.686 RESID 165 (Q): CB 27.500 27.500 28.369 -0.869 RESID 165 (Q): H 8.730 8.730 8.100 0.630 RESID 166 (R): N 121.410 121.410 119.874 1.536 RESID 166 (R): HA 4.190 4.190 4.043 0.147 RESID 166 (R): C 179.700 179.700 178.721 0.979 RESID 166 (R): CA 59.800 59.800 59.502 0.298 RESID 166 (R): CB 30.200 30.200 29.989 0.211 RESID 166 (R): H 8.050 8.050 7.716 0.334 RESID 167 (V): N 120.950 120.950 119.443 1.507 RESID 167 (V): HA 3.760 3.760 3.649 0.111 RESID 167 (V): C 179.200 179.200 177.400 1.800 RESID 167 (V): CA 66.400 66.400 66.849 -0.449 RESID 167 (V): CB 32.100 32.100 31.796 0.304 RESID 167 (V): H 8.190 8.190 7.727 0.463 RESID 168 (H): N 123.520 123.520 118.468 5.052 RESID 168 (H): HA 3.900 3.900 4.458 -0.558 RESID 168 (H): C 177.100 177.100 177.728 -0.628 RESID 168 (H): CA 61.300 61.300 59.344 1.956 RESID 168 (H): CB 29.900 29.900 30.206 -0.306 RESID 168 (H): H 9.240 9.240 8.349 0.891 RESID 169 (T): N 115.020 115.020 116.881 -1.861 RESID 169 (T): HA 3.860 3.860 4.268 -0.408 RESID 169 (T): C 175.700 175.700 176.599 -0.899 RESID 169 (T): CA 67.200 67.200 67.183 0.017 RESID 169 (T): CB 69.300 69.300 68.683 0.617 RESID 169 (T): H 8.750 8.750 8.565 0.185 RESID 170 (K): N 120.300 120.300 120.709 -0.409 RESID 170 (K): HA 4.000 4.000 4.051 -0.051 RESID 170 (K): C 179.300 179.300 179.113 0.187 RESID 170 (K): CA 59.100 59.100 59.416 -0.316 RESID 170 (K): CB 31.800 31.800 31.927 -0.127 RESID 170 (K): H 8.020 8.020 8.166 -0.146 RESID 171 (N): N 117.600 117.600 117.738 -0.138 RESID 171 (N): HA 4.320 4.320 4.475 -0.155 RESID 171 (N): C 175.400 175.400 177.703 -2.303 RESID 171 (N): CA 57.700 57.700 55.639 2.061 RESID 171 (N): CB 39.700 39.700 38.325 1.375 RESID 171 (N): H 7.810 7.810 7.772 0.038 RESID 172 (Y): N 121.560 121.560 121.775 -0.215 RESID 172 (Y): HA 3.890 3.890 4.255 -0.365 RESID 172 (Y): C 176.900 176.900 177.577 -0.677 RESID 172 (Y): CA 61.500 61.500 61.644 -0.144 RESID 172 (Y): CB 38.920 38.920 38.717 0.203 RESID 172 (Y): H 9.020 9.020 7.812 1.208 RESID 173 (C): N 116.050 116.050 117.326 -1.276 RESID 173 (C): C 177.100 177.100 176.849 0.251 RESID 173 (C): CA 58.400 58.400 61.123 -2.723 RESID 173 (C): CB 38.600 38.600 25.833 12.767 RESID 173 (C): H 8.810 8.810 8.659 0.151 RESID 174 (T): N 117.190 117.190 116.738 0.452 RESID 174 (T): HA 3.880 3.880 4.029 -0.149 RESID 174 (T): C 176.000 176.000 176.517 -0.517 RESID 174 (T): CA 66.900 66.900 66.435 0.465 RESID 174 (T): CB 68.500 68.500 68.317 0.183 RESID 174 (T): H 7.720 7.720 7.775 -0.055 RESID 175 (L): N 123.110 123.110 121.507 1.603 RESID 175 (L): HA 3.810 3.810 4.002 -0.192 RESID 175 (L): CA 58.000 58.000 57.519 0.481 RESID 175 (L): CB 41.500 41.500 41.115 0.385 RESID 175 (L): H 7.870 7.870 7.648 0.222 RESID 176 (K): N 117.270 117.270 118.295 -1.025 RESID 176 (K): HA 3.700 3.700 3.780 -0.080 RESID 176 (K): C 179.100 179.100 178.436 0.664 RESID 176 (K): CA 56.700 56.700 59.578 -2.878 RESID 176 (K): CB 29.900 29.900 31.789 -1.889 RESID 176 (K): H 7.900 7.900 7.470 0.430 RESID 177 (K): N 119.290 119.290 119.405 -0.115 RESID 177 (K): HA 4.260 4.260 3.963 0.297 RESID 177 (K): C 178.100 178.100 177.912 0.188 RESID 177 (K): CA 57.800 57.800 59.659 -1.859 RESID 177 (K): CB 31.800 31.800 32.193 -0.393 RESID 177 (K): H 7.540 7.540 7.574 -0.034 RESID 178 (K): N 118.910 118.910 118.173 0.737 RESID 178 (K): HA 4.050 4.050 4.050 0.000 RESID 178 (K): C 178.100 178.100 179.806 -1.706 RESID 178 (K): CA 58.000 58.000 59.173 -1.173 RESID 178 (K): CB 32.200 32.200 32.457 -0.257 RESID 178 (K): H 7.630 7.630 7.777 -0.147 RESID 179 (E): N 117.950 117.950 118.806 -0.856 RESID 179 (E): HA 4.110 4.110 4.131 -0.021 RESID 179 (E): C 176.700 176.700 178.835 -2.135 RESID 179 (E): CA 57.500 57.500 58.453 -0.953 RESID 179 (E): CB 29.600 29.600 29.741 -0.141 RESID 179 (E): H 7.560 7.560 7.762 -0.202 RESID 180 (N): N 116.590 116.590 119.364 -2.774 RESID 180 (N): HA 4.720 4.720 4.864 -0.144 RESID 180 (N): C 175.000 175.000 175.299 -0.299 RESID 180 (N): CA 52.700 52.700 52.244 0.456 RESID 180 (N): CB 38.800 38.800 36.784 2.016 RESID 180 (N): H 7.820 7.820 8.560 -0.740 RESID 181 (S): HA 4.450 4.450 4.381 0.069 RESID 181 (S): CA 60.400 60.400 60.415 -0.015 RESID 181 (S): CB 63.500 63.500 63.326 0.174 RESID 181 (S): H 8.030 8.030 7.715 0.315 RESID 182 (T): N 112.800 112.800 117.528 -4.728 RESID 182 (T): HA 4.380 4.380 4.090 0.290 RESID 182 (T): C 174.300 174.300 175.091 -0.791 RESID 182 (T): CA 61.800 61.800 65.313 -3.513 RESID 182 (T): CB 69.100 69.100 69.059 0.040 RESID 182 (T): H 8.070 8.070 8.323 -0.253 RESID 183 (F): N 123.120 123.120 120.706 2.414 RESID 183 (F): HA 4.440 4.440 4.528 -0.088 RESID 183 (F): C 175.100 175.100 176.088 -0.988 RESID 183 (F): CA 58.900 58.900 57.873 1.027 RESID 183 (F): CB 40.000 40.000 39.956 0.044 RESID 183 (F): H 7.900 7.900 7.759 0.141 RESID 184 (T): N 119.330 119.330 120.158 -0.828 RESID 184 (T): HA 4.190 4.190 4.160 0.030 RESID 184 (T): CA 60.700 60.700 64.588 -3.888 RESID 184 (T): CB 70.700 70.700 68.948 1.752 RESID 184 (T): H 7.810 7.810 8.601 -0.791 RESID 185 (D): N 123.190 123.190 119.074 4.116 RESID 185 (D): HA 4.410 4.410 4.751 -0.341 RESID 185 (D): C 176.900 176.900 176.131 0.769 RESID 185 (D): CA 53.900 53.900 53.950 -0.050 RESID 185 (D): CB 44.000 44.000 41.392 2.608 RESID 185 (D): H 8.000 8.000 8.032 -0.032 RESID 186 (E): HA 4.480 4.480 4.059 0.421 RESID 186 (E): CA 58.800 58.800 57.145 1.655 RESID 186 (E): CB 28.100 28.100 27.728 0.372 RESID 189 (K): N 118.150 118.150 122.441 -4.291 RESID 189 (K): HA 4.220 4.220 4.465 -0.245 RESID 189 (K): C 177.500 177.500 174.146 3.354 RESID 189 (K): CA 58.000 58.000 56.476 1.524 RESID 189 (K): CB 32.600 32.600 34.246 -1.646 RESID 189 (K): H 8.890 8.890 8.046 0.844 RESID 190 (N): N 116.210 116.210 123.774 -7.564 RESID 190 (N): HA 4.960 4.960 4.756 0.204 RESID 190 (N): C 174.900 174.900 175.445 -0.545 RESID 190 (N): CA 52.900 52.900 52.960 -0.060 RESID 190 (N): CB 38.400 38.400 38.794 -0.394 RESID 190 (N): H 8.030 8.030 8.731 -0.701 N HA C CA CB H RESID 26 (G): -2.601 ----- ----- -1.629 ----- -0.325 RESID 27 (L): 1.221 0.361 0.721 -1.817 0.018 0.169 RESID 28 (T): 2.322 0.312 1.628 -1.919 3.796 1.268 RESID 29 (G): -1.316 ----- 0.686 0.519 ----- -0.298 RESID 30 (A): ----- -0.559 ----- 1.611 -0.892 ----- RESID 31 (T): 0.912 -0.248 -0.760 -0.137 -0.090 -0.236 RESID 32 (K): -1.450 -0.640 -1.842 1.006 0.484 -1.370 RESID 33 (I): -2.088 -0.035 0.823 -0.299 0.511 -0.666 RESID 34 (R): -2.605 -0.034 1.408 -0.344 0.121 0.665 RESID 35 (L): -2.161 0.060 -0.301 0.155 -1.091 0.364 RESID 36 (E): -1.472 -0.121 1.399 1.000 -1.115 0.539 RESID 37 (R): 0.995 0.199 -0.594 -1.210 -0.087 -0.295 RESID 38 (S): 1.033 -0.121 1.434 1.189 -0.305 -0.010 RESID 39 (A): 0.067 -0.082 0.885 0.321 -0.332 0.645 RESID 40 (K): 2.994 0.082 -0.083 -0.731 -0.590 -0.181 RESID 41 (D): -0.413 -0.091 1.353 0.859 -0.588 0.540 RESID 42 (I): -1.013 -0.019 -0.231 -0.475 0.268 0.051 RESID 43 (T): 2.590 -0.175 1.607 0.852 -1.018 0.131 RESID 44 (D): 1.868 0.051 0.991 -0.007 -1.000 1.393 RESID 45 (E): 3.840 0.253 -0.681 -0.823 -0.575 -0.197 RESID 46 (I): 5.778 -0.214 -0.047 1.754 -0.498 1.048 RESID 47 (D): -0.706 0.133 0.958 0.091 -1.002 0.170 RESID 48 (A): 2.804 0.069 0.805 0.697 -0.464 0.267 RESID 49 (I): 3.754 0.140 0.580 0.969 -0.011 1.247 RESID 50 (K): -0.122 0.168 0.589 1.211 0.292 0.790 RESID 51 (K): 3.405 0.040 0.164 0.254 -0.635 0.691 RESID 52 (D): 2.235 -0.016 -0.385 0.250 0.162 0.552 RESID 53 (A): 0.273 -0.840 0.457 0.059 -0.321 0.330 RESID 54 (A): 0.088 0.054 2.474 0.366 -0.526 0.429 RESID 55 (L): 2.063 0.076 1.806 0.176 -0.037 0.241 RESID 56 (K): -0.861 -0.176 -0.059 0.803 -0.054 0.401 RESID 57 (G): -3.453 ----- 0.515 1.251 ----- -0.900 RESID 58 (V): -0.680 -0.148 -1.967 0.003 -0.587 0.293 RESID 59 (N): -0.891 -0.051 -0.173 -1.614 2.246 -0.468 RESID 60 (F): 0.450 0.047 1.998 -0.371 -0.453 0.385 RESID 61 (D): 3.090 -0.164 1.160 1.223 -0.490 -0.122 RESID 62 (A): -0.306 0.099 2.759 -0.181 -0.600 0.575 RESID 63 (F): -2.964 -0.093 1.840 0.596 -2.854 -0.418 RESID 64 (K): -4.588 -0.206 -0.295 0.488 -0.374 -0.508 RESID 65 (D): -0.168 0.160 0.408 -1.347 -0.267 -0.498 RESID 66 (K): 5.227 -0.086 1.506 0.962 -1.607 0.640 RESID 67 (K): -2.184 -0.213 1.043 0.422 0.798 -0.129 RESID 68 (T): -0.956 -0.338 0.815 1.052 -0.668 -0.197 RESID 69 (G): -1.638 ----- ----- 0.102 ----- -0.133 RESID 70 (S): ----- ----- ----- 1.277 -0.296 ----- RESID 71 (G): 2.635 ----- ----- -1.675 ----- -0.079 RESID 72 (V): -1.951 0.247 -0.564 -1.592 0.647 0.461 RESID 73 (S): 4.609 ----- 1.105 -2.606 1.955 -0.297 RESID 74 (E): 1.006 -0.367 ----- 0.196 -0.336 -0.286 RESID 75 (N): 6.994 0.236 1.303 -2.037 2.383 1.112 RESID 76 (P): ----- -0.262 ----- 1.010 -0.009 ----- RESID 77 (F): -2.011 -0.064 0.864 0.281 -0.054 0.561 RESID 78 (I): 0.229 -0.279 0.506 0.030 -0.834 -0.341 RESID 79 (L): 0.095 0.130 0.014 0.224 -0.684 -0.165 RESID 80 (E): -0.650 -0.316 -0.107 0.429 0.426 0.180 RESID 81 (A): -0.595 -0.206 0.756 0.415 0.626 0.820 RESID 82 (K): -1.758 -0.219 1.688 2.281 -0.036 0.470 RESID 83 (V): 2.960 -0.305 0.106 2.015 -0.460 0.200 RESID 84 (R): 2.468 ----- 0.946 -0.163 0.762 1.291 RESID 85 (A): -1.287 -0.361 0.431 0.123 0.382 1.063 RESID 86 (T): -3.716 -0.265 0.910 0.471 -0.167 0.300 RESID 87 (T): -0.250 -0.034 0.709 -0.376 0.225 0.310 RESID 88 (V): -1.170 0.113 1.751 0.715 0.178 0.030 RESID 89 (A): 2.642 0.328 0.772 -0.773 1.536 0.661 RESID 90 (E): 2.465 -0.274 -1.238 0.491 -0.703 0.565 RESID 91 (K): -3.274 -0.029 0.057 0.864 -0.177 -0.162 RESID 92 (F): 0.410 0.363 -2.093 -1.562 -0.069 -0.861 RESID 93 (V): 1.023 -0.432 -0.370 0.184 -0.291 0.384 RESID 94 (I): 1.152 0.299 0.232 -0.149 0.064 0.684 RESID 95 (A): 0.440 0.049 0.093 0.898 -0.818 -0.214 RESID 96 (I): 1.413 -0.227 -0.646 -0.757 -2.369 0.187 RESID 97 (E): -2.926 -0.173 1.864 -0.412 0.424 0.679 RESID 98 (E): 1.285 -0.056 1.550 0.351 0.451 0.580 RESID 99 (E): -0.119 0.018 0.415 0.002 -0.072 0.703 RESID 100 (A): -0.278 -0.182 -0.729 0.886 -1.284 1.389 RESID 101 (T): -1.666 -0.303 ----- 1.956 0.027 -0.063 RESID 102 (K): 1.814 -0.056 ----- 0.498 0.102 0.244 RESID 103 (L): 0.689 -0.010 1.901 -0.268 1.007 -0.184 RESID 104 (K): 0.408 -0.257 2.225 3.746 1.752 -0.203 RESID 105 (E): -9.844 0.213 2.648 0.781 0.895 0.109 RESID 106 (T): -0.607 0.490 0.921 -0.837 2.537 -0.637 RESID 107 (G): 2.234 ----- -1.220 -1.165 ----- 0.614 RESID 108 (S): 7.704 ----- ----- -1.137 2.274 1.192 RESID 109 (S): ----- -0.548 0.580 2.748 -0.863 ----- RESID 110 (G): -1.815 ----- 1.523 -0.100 ----- 0.117 RESID 111 (E): 1.557 -0.259 -0.856 0.979 -0.580 -0.904 RESID 112 (F): 1.064 0.012 0.528 0.317 -0.388 -0.252 RESID 113 (S): 0.707 0.070 2.271 1.092 0.117 0.782 RESID 114 (A): 0.685 0.258 1.478 -0.325 0.063 0.081 RESID 115 (M): 1.641 -0.166 -0.656 2.086 -1.287 0.357 RESID 116 (Y): -1.617 0.144 -0.564 0.671 -0.027 -0.385 RESID 117 (D): 0.726 -0.266 0.612 0.601 -0.249 0.925 RESID 118 (L): -1.259 0.229 -0.481 0.031 1.107 -0.273 RESID 119 (M): -0.453 -0.025 -0.792 2.848 2.551 0.342 RESID 120 (F): -0.824 -0.290 0.961 0.110 0.255 1.334 RESID 121 (E): 0.699 -0.252 2.468 0.721 -0.112 -0.003 RESID 122 (V): -2.227 -0.023 -0.649 -0.404 -0.770 0.378 RESID 123 (S): -0.629 0.195 -1.810 0.830 ----- -0.580 RESID 124 (K): -2.074 -0.233 0.318 1.305 -1.740 -0.559 RESID 125 (P): ----- 0.032 ----- -0.187 -0.607 ----- RESID 126 (L): -1.703 -0.135 -0.997 0.466 0.424 -0.908 RESID 127 (Q): 0.890 ----- 3.214 -0.125 0.638 0.565 RESID 128 (K): 4.076 -0.025 -0.888 0.954 -0.946 0.193 RESID 129 (L): 0.083 -0.551 -2.273 -1.321 -0.880 -0.253 RESID 130 (G): -2.591 ----- 2.151 0.082 ----- -0.558 RESID 131 (I): 4.851 0.348 -0.286 -2.523 -2.596 -1.016 RESID 132 (Q): 6.178 -0.324 1.982 1.879 -2.272 -0.286 RESID 133 (E): -6.561 0.268 0.429 -0.743 -1.495 0.251 RESID 134 (M): 4.106 0.259 -0.232 -1.040 0.985 -0.816 RESID 135 (T): -2.054 -0.057 -0.222 -0.636 -0.001 0.191 RESID 136 (K): 1.062 -0.163 -1.819 -1.100 -0.093 -0.314 RESID 137 (T): -1.082 -0.011 0.554 0.180 0.457 -0.094 RESID 138 (V): -2.003 0.082 -0.729 0.855 0.780 -0.275 RESID 139 (S): 0.421 0.240 2.236 0.108 0.111 0.275 RESID 140 (D): 1.372 -0.100 2.230 0.630 -1.155 1.207 RESID 141 (A): -0.685 0.181 0.760 -0.578 0.560 0.116 RESID 142 (A): 1.025 0.174 -0.154 -1.284 0.209 0.123 RESID 143 (E): -0.816 -0.087 -0.206 -0.032 -0.174 -0.142 RESID 144 (E): -3.042 -0.014 -0.978 -1.046 0.583 -0.596 RESID 145 (N): 0.657 -0.080 12.492 -0.619 1.908 -0.197 RESID 146 (P): ----- 0.060 ----- -1.204 0.051 ----- RESID 147 (P): ----- 0.155 ----- -0.862 -3.471 ----- RESID 148 (T): -8.891 -0.062 0.679 -0.940 -2.040 -0.589 RESID 149 (T): -5.450 -0.289 0.254 -1.834 0.675 0.098 RESID 150 (A): -0.481 -0.196 ----- 0.023 0.581 -0.889 RESID 151 (Q): -1.579 -0.295 -0.011 0.202 -1.116 -0.288 RESID 152 (G): -1.222 ----- -1.219 0.201 ----- 0.284 RESID 153 (V): -2.782 -0.200 0.101 1.520 0.216 -0.147 RESID 154 (L): -1.017 0.139 1.989 -0.068 -0.598 0.923 RESID 155 (E): 2.862 0.073 0.427 -0.334 -0.172 0.338 RESID 156 (I): 1.771 -0.299 0.016 3.966 2.913 0.151 RESID 157 (A): -2.038 -0.162 -0.551 0.095 -0.179 0.303 RESID 158 (K): -0.595 -0.062 0.784 -0.380 -0.927 -0.020 RESID 159 (K): -0.934 -0.034 0.883 0.374 -1.411 0.029 RESID 160 (M): 1.496 -0.358 -0.477 0.720 -0.983 0.817 RESID 161 (R): -0.263 -0.177 -0.874 0.829 -0.414 0.848 RESID 162 (E): 0.213 -0.061 0.428 0.472 0.259 0.273 RESID 163 (K): -1.101 0.129 -1.251 -0.398 -1.272 -0.086 RESID 164 (L): -1.523 -0.120 -0.352 -0.366 -0.124 0.251 RESID 165 (Q): -0.713 0.358 1.076 -0.686 -0.869 0.630 RESID 166 (R): 1.536 0.147 0.979 0.298 0.211 0.334 RESID 167 (V): 1.507 0.111 1.800 -0.449 0.304 0.463 RESID 168 (H): 5.052 -0.558 -0.628 1.956 -0.306 0.891 RESID 169 (T): -1.861 -0.408 -0.899 0.017 0.617 0.185 RESID 170 (K): -0.409 -0.051 0.187 -0.316 -0.127 -0.146 RESID 171 (N): -0.138 -0.155 -2.303 2.061 1.375 0.038 RESID 172 (Y): -0.215 -0.365 -0.677 -0.144 0.203 1.208 RESID 173 (C): -1.276 ----- 0.251 -2.723 12.767 0.151 RESID 174 (T): 0.452 -0.149 -0.517 0.465 0.183 -0.055 RESID 175 (L): 1.603 -0.192 ----- 0.481 0.385 0.222 RESID 176 (K): -1.025 -0.080 0.664 -2.878 -1.889 0.430 RESID 177 (K): -0.115 0.297 0.188 -1.859 -0.393 -0.034 RESID 178 (K): 0.737 0.000 -1.706 -1.173 -0.257 -0.147 RESID 179 (E): -0.856 -0.021 -2.135 -0.953 -0.141 -0.202 RESID 180 (N): -2.774 -0.144 -0.299 0.456 2.016 -0.740 RESID 181 (S): ----- 0.069 ----- -0.015 0.174 0.315 RESID 182 (T): -4.728 0.290 -0.791 -3.513 0.040 -0.253 RESID 183 (F): 2.414 -0.088 -0.988 1.027 0.044 0.141 RESID 184 (T): -0.828 0.030 ----- -3.888 1.752 -0.791 RESID 185 (D): 4.116 -0.341 0.769 -0.050 2.608 -0.032 RESID 186 (E): ----- 0.421 ----- 1.655 0.372 ----- RESID 189 (K): -4.291 -0.245 3.354 1.524 -1.646 0.844 RESID 190 (N): -7.564 0.204 -0.545 -0.060 -0.394 -0.701 DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 155 Average Difference: 0.053 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 165 Average Difference: 0.063 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 1.597 ppm Count: 145 Average Difference: -0.434 +/- 1.542 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 164 Average Difference: -0.074 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.494 ppm Count: 154 Average Difference: -0.030 +/- 1.499 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 156 Average Difference: -0.142 +/- 0.550 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 25 (A): N 125.000 125.000 124.563 0.437 RESID 25 (A): HA 4.370 4.370 4.055 0.315 RESID 25 (A): CA 52.300 52.300 53.132 -0.832 RESID 25 (A): CB 19.700 19.700 18.758 0.942 RESID 25 (A): H 8.690 8.690 7.942 0.748 RESID 26 (G): N 106.920 106.920 105.689 1.231 RESID 26 (G): CA 44.000 44.000 45.449 -1.449 RESID 26 (G): H 7.940 7.940 8.677 -0.737 RESID 27 (L): N 119.140 119.140 120.292 -1.152 RESID 27 (L): HA 4.410 4.410 4.444 -0.034 RESID 27 (L): C 177.100 177.100 176.767 0.333 RESID 27 (L): CA 54.400 54.400 55.339 -0.939 RESID 27 (L): CB 42.100 42.100 42.489 -0.389 RESID 27 (L): H 8.210 8.210 7.768 0.442 RESID 28 (T): N 112.940 112.940 108.453 4.487 RESID 28 (T): HA 4.650 4.650 4.362 0.288 RESID 28 (T): C 175.500 175.500 174.258 1.242 RESID 28 (T): CA 60.100 60.100 61.987 -1.887 RESID 28 (T): CB 72.600 72.600 69.476 3.124 RESID 28 (T): H 9.220 9.220 8.407 0.813 RESID 29 (G): N 108.230 108.230 109.958 -1.728 RESID 29 (G): C 174.800 174.800 174.349 0.451 RESID 29 (G): CA 46.000 46.000 44.860 1.140 RESID 29 (G): H 8.520 8.520 7.606 0.914 RESID 30 (A): HA 4.040 4.040 4.306 -0.266 RESID 30 (A): CA 54.800 54.800 54.116 0.684 RESID 30 (A): CB 18.200 18.200 18.501 -0.301 RESID 31 (T): N 116.970 116.970 114.157 2.813 RESID 31 (T): HA 3.740 3.740 3.996 -0.256 RESID 31 (T): C 175.300 175.300 176.437 -1.137 RESID 31 (T): CA 67.000 67.000 65.737 1.264 RESID 31 (T): CB 68.700 68.700 68.073 0.626 RESID 31 (T): H 8.110 8.110 8.243 -0.133 RESID 32 (K): N 120.540 120.540 122.639 -2.099 RESID 32 (K): HA 3.590 3.590 4.040 -0.450 RESID 32 (K): C 176.900 176.900 178.792 -1.892 RESID 32 (K): CA 59.800 59.800 59.911 -0.112 RESID 32 (K): CB 32.400 32.400 32.231 0.169 RESID 32 (K): H 6.860 6.860 7.498 -0.638 RESID 33 (I): N 115.940 115.940 118.113 -2.173 RESID 33 (I): HA 3.710 3.710 3.827 -0.117 RESID 33 (I): C 179.000 179.000 178.249 0.751 RESID 33 (I): CA 64.000 64.000 64.741 -0.741 RESID 33 (I): CB 38.000 38.000 37.709 0.291 RESID 33 (I): H 7.380 7.380 7.682 -0.302 RESID 34 (R): N 118.350 118.350 120.898 -2.548 RESID 34 (R): HA 4.040 4.040 4.054 -0.014 RESID 34 (R): C 180.000 180.000 178.673 1.327 RESID 34 (R): CA 59.400 59.400 59.761 -0.360 RESID 34 (R): CB 30.300 30.300 30.215 0.085 RESID 34 (R): H 8.250 8.250 7.759 0.491 RESID 35 (L): N 117.420 117.420 119.374 -1.954 RESID 35 (L): HA 4.170 4.170 4.145 0.025 RESID 35 (L): C 179.000 179.000 178.876 0.124 RESID 35 (L): CA 58.000 58.000 57.921 0.079 RESID 35 (L): CB 40.800 40.800 41.948 -1.148 RESID 35 (L): H 8.340 8.340 8.100 0.240 RESID 36 (E): N 117.890 117.890 120.409 -2.519 RESID 36 (E): HA 4.020 4.020 3.911 0.109 RESID 36 (E): C 180.100 180.100 178.873 1.227 RESID 36 (E): CA 60.200 60.200 60.067 0.133 RESID 36 (E): CB 28.300 28.300 29.689 -1.389 RESID 36 (E): H 8.610 8.610 8.504 0.106 RESID 37 (R): N 121.100 121.100 118.643 2.457 RESID 37 (R): HA 4.240 4.240 4.096 0.144 RESID 37 (R): C 178.100 178.100 179.057 -0.957 RESID 37 (R): CA 58.500 58.500 59.493 -0.993 RESID 37 (R): CB 30.200 30.200 30.398 -0.198 RESID 37 (R): H 7.980 7.980 8.016 -0.036 RESID 38 (S): N 115.420 115.420 115.193 0.227 RESID 38 (S): HA 4.380 4.380 4.470 -0.090 RESID 38 (S): C 177.300 177.300 175.989 1.311 RESID 38 (S): CA 62.200 62.200 61.389 0.811 RESID 38 (S): CB 63.200 63.200 62.982 0.218 RESID 38 (S): H 8.230 8.230 8.145 0.085 RESID 39 (A): N 123.970 123.970 123.382 0.588 RESID 39 (A): HA 3.630 3.630 4.191 -0.561 RESID 39 (A): C 179.500 179.500 179.566 -0.066 RESID 39 (A): CA 54.700 54.700 54.618 0.082 RESID 39 (A): CB 18.000 18.000 18.540 -0.540 RESID 39 (A): H 8.280 8.280 8.251 0.029 RESID 40 (K): N 121.690 121.690 119.622 2.068 RESID 40 (K): HA 4.090 4.090 4.018 0.072 RESID 40 (K): C 178.000 178.000 177.770 0.230 RESID 40 (K): CA 58.400 58.400 59.272 -0.872 RESID 40 (K): CB 31.800 31.800 32.290 -0.490 RESID 40 (K): H 7.930 7.930 8.132 -0.202 RESID 41 (D): N 118.730 118.730 118.231 0.499 RESID 41 (D): HA 4.360 4.360 4.520 -0.160 RESID 41 (D): C 179.900 179.900 178.745 1.155 RESID 41 (D): CA 57.700 57.700 56.610 1.090 RESID 41 (D): CB 39.600 39.600 40.317 -0.717 RESID 41 (D): H 8.320 8.320 7.818 0.502 RESID 42 (I): N 118.180 118.180 120.089 -1.909 RESID 42 (I): HA 3.690 3.690 3.724 -0.034 RESID 42 (I): C 177.400 177.400 177.823 -0.423 RESID 42 (I): CA 65.200 65.200 65.327 -0.127 RESID 42 (I): CB 37.900 37.900 37.764 0.136 RESID 42 (I): H 7.420 7.420 7.689 -0.269 RESID 43 (T): N 113.360 113.360 112.375 0.985 RESID 43 (T): HA 3.770 3.770 4.070 -0.300 RESID 43 (T): C 177.800 177.800 176.435 1.365 RESID 43 (T): CA 66.400 66.400 65.497 0.903 RESID 43 (T): CB 67.400 67.400 68.443 -1.043 RESID 43 (T): H 7.610 7.610 7.539 0.071 RESID 44 (D): N 123.650 123.650 121.881 1.769 RESID 44 (D): HA 4.410 4.410 4.412 -0.002 RESID 44 (D): C 179.200 179.200 178.633 0.567 RESID 44 (D): CA 57.200 57.200 57.245 -0.045 RESID 44 (D): CB 39.600 39.600 40.134 -0.534 RESID 44 (D): H 9.260 9.260 7.987 1.273 RESID 45 (E): N 123.560 123.560 119.015 4.545 RESID 45 (E): HA 4.370 4.370 4.178 0.192 RESID 45 (E): C 178.500 178.500 179.124 -0.624 RESID 45 (E): CA 58.200 58.200 58.786 -0.586 RESID 45 (E): CB 29.200 29.200 29.745 -0.545 RESID 45 (E): H 7.750 7.750 7.823 -0.073 RESID 46 (I): N 119.940 119.940 115.040 4.900 RESID 46 (I): HA 3.620 3.620 3.826 -0.206 RESID 46 (I): C 177.600 177.600 178.163 -0.563 RESID 46 (I): CA 65.600 65.600 64.243 1.357 RESID 46 (I): CB 37.000 37.000 37.503 -0.503 RESID 46 (I): H 8.360 8.360 7.355 1.005 RESID 47 (D): N 120.730 120.730 121.860 -1.130 RESID 47 (D): HA 4.400 4.400 4.510 -0.110 RESID 47 (D): C 178.900 178.900 178.297 0.603 RESID 47 (D): CA 57.500 57.500 57.078 0.422 RESID 47 (D): CB 39.900 39.900 39.880 0.020 RESID 47 (D): H 8.280 8.280 8.418 -0.138 RESID 48 (A): N 123.870 123.870 122.302 1.568 RESID 48 (A): HA 4.120 4.120 4.108 0.012 RESID 48 (A): C 180.400 180.400 179.354 1.046 RESID 48 (A): CA 55.500 55.500 54.527 0.973 RESID 48 (A): CB 17.800 17.800 18.125 -0.326 RESID 48 (A): H 7.880 7.880 7.515 0.365 RESID 49 (I): N 121.970 121.970 118.662 3.308 RESID 49 (I): HA 3.730 3.730 3.675 0.055 RESID 49 (I): C 178.400 178.400 177.124 1.276 RESID 49 (I): CA 65.900 65.900 64.256 1.644 RESID 49 (I): CB 37.500 37.500 38.154 -0.654 RESID 49 (I): H 8.710 8.710 7.354 1.356 RESID 50 (K): N 119.820 119.820 118.978 0.842 RESID 50 (K): HA 3.880 3.880 3.702 0.178 RESID 50 (K): C 179.900 179.900 179.015 0.885 RESID 50 (K): CA 60.400 60.400 59.688 0.712 RESID 50 (K): CB 31.900 31.900 31.807 0.093 RESID 50 (K): H 8.540 8.540 8.086 0.454 RESID 51 (K): N 121.960 121.960 117.757 4.203 RESID 51 (K): HA 4.090 4.090 4.069 0.021 RESID 51 (K): C 179.200 179.200 178.890 0.310 RESID 51 (K): CA 59.300 59.300 58.792 0.508 RESID 51 (K): CB 31.400 31.400 31.928 -0.528 RESID 51 (K): H 8.070 8.070 7.505 0.565 RESID 52 (D): N 121.710 121.710 119.872 1.838 RESID 52 (D): HA 4.470 4.470 4.531 -0.061 RESID 52 (D): C 178.500 178.500 178.702 -0.202 RESID 52 (D): CA 57.000 57.000 56.595 0.405 RESID 52 (D): CB 41.000 41.000 40.756 0.244 RESID 52 (D): H 8.340 8.340 7.747 0.593 RESID 53 (A): N 121.990 121.990 122.257 -0.267 RESID 53 (A): HA 3.340 3.340 4.179 -0.839 RESID 53 (A): C 179.500 179.500 179.687 -0.187 RESID 53 (A): CA 55.100 55.100 54.972 0.128 RESID 53 (A): CB 18.100 18.100 18.430 -0.330 RESID 53 (A): H 8.800 8.800 8.370 0.430 RESID 54 (A): N 119.970 119.970 120.267 -0.297 RESID 54 (A): HA 4.150 4.150 4.069 0.081 RESID 54 (A): C 181.600 181.600 178.879 2.721 RESID 54 (A): CA 54.700 54.700 54.195 0.505 RESID 54 (A): CB 17.800 17.800 18.404 -0.604 RESID 54 (A): H 7.730 7.730 7.583 0.147 RESID 55 (L): N 119.660 119.660 117.315 2.345 RESID 55 (L): HA 4.140 4.140 4.088 0.052 RESID 55 (L): C 179.100 179.100 177.419 1.681 RESID 55 (L): CA 57.000 57.000 56.403 0.597 RESID 55 (L): CB 41.900 41.900 42.002 -0.102 RESID 55 (L): H 7.660 7.660 7.511 0.149 RESID 56 (K): N 117.160 117.160 117.627 -0.467 RESID 56 (K): HA 4.210 4.210 4.407 -0.197 RESID 56 (K): C 176.600 176.600 175.940 0.660 RESID 56 (K): CA 56.100 56.100 54.939 1.161 RESID 56 (K): CB 33.200 33.200 33.961 -0.761 RESID 56 (K): H 7.610 7.610 7.309 0.301 RESID 57 (G): N 108.680 108.680 111.920 -3.240 RESID 57 (G): C 174.400 174.400 174.025 0.375 RESID 57 (G): CA 46.200 46.200 45.563 0.637 RESID 57 (G): H 7.710 7.710 8.579 -0.869 RESID 58 (V): N 121.000 121.000 120.538 0.462 RESID 58 (V): HA 3.900 3.900 4.383 -0.483 RESID 58 (V): C 174.200 174.200 175.345 -1.145 RESID 58 (V): CA 61.500 61.500 60.035 1.465 RESID 58 (V): CB 32.800 32.800 34.476 -1.676 RESID 58 (V): H 7.990 7.990 7.535 0.455 RESID 59 (N): N 124.960 124.960 119.893 5.067 RESID 59 (N): HA 4.670 4.670 4.845 -0.175 RESID 59 (N): C 175.700 175.700 174.171 1.529 RESID 59 (N): CA 51.600 51.600 53.588 -1.988 RESID 59 (N): CB 39.100 39.100 39.049 0.051 RESID 59 (N): H 8.460 8.460 8.411 0.049 RESID 60 (F): N 124.460 124.460 118.672 5.788 RESID 60 (F): HA 4.140 4.140 4.670 -0.530 RESID 60 (F): C 177.000 177.000 174.819 2.181 RESID 60 (F): CA 60.400 60.400 58.875 1.525 RESID 60 (F): CB 39.200 39.200 40.734 -1.534 RESID 60 (F): H 8.780 8.780 8.440 0.340 RESID 61 (D): N 119.270 119.270 121.354 -2.084 RESID 61 (D): HA 4.490 4.490 4.873 -0.383 RESID 61 (D): C 177.000 177.000 174.752 2.248 RESID 61 (D): CA 55.500 55.500 53.574 1.926 RESID 61 (D): CB 40.000 40.000 40.690 -0.690 RESID 61 (D): H 8.400 8.400 8.188 0.212 RESID 62 (A): N 122.020 122.020 128.615 -6.595 RESID 62 (A): HA 4.200 4.200 4.496 -0.296 RESID 62 (A): C 178.300 178.300 176.264 2.036 RESID 62 (A): CA 52.900 52.900 52.044 0.856 RESID 62 (A): CB 18.500 18.500 19.730 -1.230 RESID 62 (A): H 7.740 7.740 7.956 -0.216 RESID 63 (F): N 116.940 116.940 118.913 -1.973 RESID 63 (F): HA 4.380 4.380 4.183 0.197 RESID 63 (F): C 176.100 176.100 174.041 2.059 RESID 63 (F): CA 58.300 58.300 58.334 -0.034 RESID 63 (F): CB 38.800 38.800 38.717 0.083 RESID 63 (F): H 7.730 7.730 7.612 0.118 RESID 64 (K): N 119.840 119.840 121.339 -1.499 RESID 64 (K): HA 4.220 4.220 4.524 -0.304 RESID 64 (K): C 176.100 176.100 175.224 0.876 RESID 64 (K): CA 56.600 56.600 55.307 1.293 RESID 64 (K): CB 32.900 32.900 34.901 -2.001 RESID 64 (K): H 7.650 7.650 7.693 -0.043 RESID 65 (D): N 120.770 120.770 120.662 0.108 RESID 65 (D): HA 4.570 4.570 4.430 0.140 RESID 65 (D): C 176.100 176.100 175.191 0.909 RESID 65 (D): CA 54.200 54.200 55.071 -0.871 RESID 65 (D): CB 40.900 40.900 40.109 0.791 RESID 65 (D): H 8.030 8.030 8.560 -0.530 RESID 66 (K): N 122.070 122.070 117.589 4.481 RESID 66 (K): HA 4.280 4.280 3.982 0.298 RESID 66 (K): C 176.800 176.800 174.920 1.880 RESID 66 (K): CA 56.500 56.500 56.979 -0.479 RESID 66 (K): CB 32.800 32.800 32.960 -0.160 RESID 66 (K): H 8.180 8.180 7.815 0.365 RESID 67 (K): N 122.170 122.170 124.755 -2.585 RESID 67 (K): HA 4.350 4.350 4.159 0.191 RESID 67 (K): C 177.000 177.000 176.480 0.520 RESID 67 (K): CA 56.600 56.600 57.268 -0.668 RESID 67 (K): CB 32.800 32.800 32.841 -0.041 RESID 67 (K): H 8.460 8.460 8.383 0.077 RESID 68 (T): N 114.390 114.390 120.789 -6.399 RESID 68 (T): HA 4.330 4.330 4.426 -0.096 RESID 68 (T): C 175.200 175.200 174.963 0.237 RESID 68 (T): CA 62.000 62.000 62.428 -0.428 RESID 68 (T): CB 69.900 69.900 69.459 0.441 RESID 68 (T): H 8.120 8.120 8.200 -0.080 RESID 69 (G): N 111.200 111.200 116.319 -5.119 RESID 69 (G): CA 45.200 45.200 45.069 0.131 RESID 69 (G): H 8.450 8.450 8.617 -0.167 RESID 70 (S): CA 58.400 58.400 57.060 1.340 RESID 70 (S): CB 64.000 64.000 66.225 -2.225 RESID 71 (G): N 111.200 111.200 109.372 1.828 RESID 71 (G): CA 45.000 45.000 46.443 -1.443 RESID 71 (G): H 8.580 8.580 8.659 -0.079 RESID 72 (V): N 118.910 118.910 120.842 -1.932 RESID 72 (V): HA 4.130 4.130 3.872 0.258 RESID 72 (V): C 176.100 176.100 175.103 0.997 RESID 72 (V): CA 62.100 62.100 62.591 -0.491 RESID 72 (V): CB 32.500 32.500 31.841 0.659 RESID 72 (V): H 7.860 7.860 7.744 0.116 RESID 73 (S): N 118.500 118.500 120.577 -2.077 RESID 73 (S): C 176.100 176.100 173.589 2.511 RESID 73 (S): CA 58.300 58.300 59.731 -1.431 RESID 73 (S): CB 63.800 63.800 63.443 0.357 RESID 73 (S): H 8.300 8.300 8.527 -0.227 RESID 74 (E): N 122.560 122.560 121.758 0.802 RESID 74 (E): HA 4.270 4.270 4.171 0.099 RESID 74 (E): CA 55.700 55.700 56.712 -1.012 RESID 74 (E): CB 30.500 30.500 29.938 0.562 RESID 74 (E): H 8.360 8.360 8.657 -0.297 RESID 75 (N): N 122.830 122.830 117.480 5.350 RESID 75 (N): HA 4.820 4.820 4.697 0.123 RESID 75 (N): C 174.800 174.800 172.722 2.078 RESID 75 (N): CA 51.400 51.400 53.000 -1.600 RESID 75 (N): CB 39.200 39.200 37.486 1.714 RESID 75 (N): H 8.450 8.450 8.255 0.195 RESID 76 (P): HA 4.180 4.180 4.349 -0.169 RESID 76 (P): CA 65.200 65.200 63.706 1.494 RESID 76 (P): CB 32.000 32.000 31.187 0.813 RESID 77 (F): N 118.060 118.060 121.061 -3.001 RESID 77 (F): HA 4.270 4.270 4.284 -0.014 RESID 77 (F): C 177.500 177.500 176.736 0.764 RESID 77 (F): CA 61.500 61.500 61.724 -0.224 RESID 77 (F): CB 39.400 39.400 39.912 -0.512 RESID 77 (F): H 8.430 8.430 8.154 0.276 RESID 78 (I): N 119.350 119.350 119.257 0.093 RESID 78 (I): HA 3.500 3.500 3.669 -0.169 RESID 78 (I): C 177.400 177.400 176.914 0.486 RESID 78 (I): CA 63.500 63.500 63.371 0.129 RESID 78 (I): CB 37.000 37.000 37.936 -0.936 RESID 78 (I): H 7.540 7.540 7.494 0.046 RESID 79 (L): N 118.450 118.450 118.855 -0.405 RESID 79 (L): HA 4.150 4.150 4.013 0.137 RESID 79 (L): C 179.200 179.200 179.298 -0.098 RESID 79 (L): CA 57.800 57.800 57.476 0.324 RESID 79 (L): CB 41.100 41.100 41.545 -0.445 RESID 79 (L): H 7.260 7.260 7.756 -0.496 RESID 80 (E): N 117.980 117.980 118.136 -0.156 RESID 80 (E): HA 3.650 3.650 3.867 -0.217 RESID 80 (E): C 178.700 178.700 178.090 0.610 RESID 80 (E): CA 59.300 59.300 58.812 0.487 RESID 80 (E): CB 29.500 29.500 29.179 0.321 RESID 80 (E): H 7.890 7.890 7.727 0.163 RESID 81 (A): N 122.040 122.040 121.531 0.509 RESID 81 (A): HA 3.800 3.800 4.012 -0.212 RESID 81 (A): C 179.500 179.500 179.108 0.392 RESID 81 (A): CA 55.200 55.200 54.841 0.359 RESID 81 (A): CB 18.800 18.800 18.268 0.532 RESID 81 (A): H 8.400 8.400 7.488 0.912 RESID 82 (K): N 116.000 116.000 116.836 -0.836 RESID 82 (K): HA 3.850 3.850 4.027 -0.177 RESID 82 (K): C 180.300 180.300 178.043 2.257 RESID 82 (K): CA 61.100 61.100 58.842 2.258 RESID 82 (K): CB 32.200 32.200 32.319 -0.118 RESID 82 (K): H 8.000 8.000 7.443 0.557 RESID 83 (V): N 122.920 122.920 119.206 3.714 RESID 83 (V): HA 3.330 3.330 3.615 -0.285 RESID 83 (V): C 178.300 178.300 177.848 0.452 RESID 83 (V): CA 67.900 67.900 65.827 2.073 RESID 83 (V): CB 31.200 31.200 31.270 -0.070 RESID 83 (V): H 8.110 8.110 7.281 0.829 RESID 84 (R): N 121.770 121.770 118.700 3.070 RESID 84 (R): C 179.500 179.500 178.570 0.930 RESID 84 (R): CA 59.200 59.200 59.227 -0.028 RESID 84 (R): CB 30.800 30.800 29.955 0.845 RESID 84 (R): H 8.710 8.710 7.517 1.193 RESID 85 (A): N 119.450 119.450 122.012 -2.562 RESID 85 (A): HA 3.890 3.890 4.074 -0.184 RESID 85 (A): C 179.500 179.500 178.985 0.515 RESID 85 (A): CA 55.000 55.000 55.378 -0.378 RESID 85 (A): CB 19.000 19.000 18.144 0.856 RESID 85 (A): H 8.700 8.700 7.652 1.048 RESID 86 (T): N 106.650 106.650 112.377 -5.727 RESID 86 (T): HA 3.970 3.970 4.139 -0.169 RESID 86 (T): C 177.700 177.700 176.197 1.503 RESID 86 (T): CA 66.000 66.000 65.034 0.966 RESID 86 (T): CB 68.200 68.200 68.275 -0.075 RESID 86 (T): H 8.150 8.150 7.703 0.447 RESID 87 (T): N 120.430 120.430 119.567 0.863 RESID 87 (T): HA 4.050 4.050 4.127 -0.077 RESID 87 (T): C 176.800 176.800 176.543 0.257 RESID 87 (T): CA 67.300 67.300 67.659 -0.359 RESID 87 (T): CB 68.600 68.600 68.712 -0.112 RESID 87 (T): H 7.920 7.920 7.643 0.277 RESID 88 (V): N 119.230 119.230 120.752 -1.522 RESID 88 (V): HA 3.980 3.980 3.725 0.255 RESID 88 (V): C 178.500 178.500 177.563 0.937 RESID 88 (V): CA 65.600 65.600 66.120 -0.520 RESID 88 (V): CB 31.700 31.700 31.482 0.218 RESID 88 (V): H 7.380 7.380 7.480 -0.100 RESID 89 (A): N 124.260 124.260 121.421 2.839 RESID 89 (A): HA 4.250 4.250 3.969 0.281 RESID 89 (A): C 179.900 179.900 179.176 0.724 RESID 89 (A): CA 54.900 54.900 55.191 -0.291 RESID 89 (A): CB 19.500 19.500 18.009 1.491 RESID 89 (A): H 8.390 8.390 7.629 0.761 RESID 90 (E): N 120.180 120.180 118.318 1.862 RESID 90 (E): HA 3.720 3.720 3.887 -0.167 RESID 90 (E): C 177.600 177.600 178.779 -1.179 RESID 90 (E): CA 59.900 59.900 59.877 0.023 RESID 90 (E): CB 28.300 28.300 29.469 -1.169 RESID 90 (E): H 8.520 8.520 8.233 0.287 RESID 91 (K): N 116.340 116.340 118.114 -1.774 RESID 91 (K): HA 3.960 3.960 4.001 -0.041 RESID 91 (K): C 179.200 179.200 178.824 0.376 RESID 91 (K): CA 59.800 59.800 59.302 0.498 RESID 91 (K): CB 32.000 32.000 32.019 -0.019 RESID 91 (K): H 7.210 7.210 7.630 -0.420 RESID 92 (F): N 120.990 120.990 119.981 1.009 RESID 92 (F): HA 4.510 4.510 4.169 0.341 RESID 92 (F): C 175.100 175.100 176.934 -1.834 RESID 92 (F): CA 59.800 59.800 60.893 -1.093 RESID 92 (F): CB 39.200 39.200 38.963 0.237 RESID 92 (F): H 7.180 7.180 7.429 -0.249 RESID 93 (V): N 120.330 120.330 119.336 0.994 RESID 93 (V): HA 3.090 3.090 3.456 -0.366 RESID 93 (V): C 177.500 177.500 177.879 -0.379 RESID 93 (V): CA 66.900 66.900 66.827 0.073 RESID 93 (V): CB 31.400 31.400 31.595 -0.195 RESID 93 (V): H 7.930 7.930 7.591 0.339 RESID 94 (I): N 120.410 120.410 119.738 0.672 RESID 94 (I): HA 3.830 3.830 3.641 0.189 RESID 94 (I): C 177.700 177.700 177.889 -0.189 RESID 94 (I): CA 65.000 65.000 65.114 -0.114 RESID 94 (I): CB 37.300 37.300 37.563 -0.263 RESID 94 (I): H 8.180 8.180 7.511 0.669 RESID 95 (A): N 122.440 122.440 123.100 -0.660 RESID 95 (A): HA 3.960 3.960 3.876 0.084 RESID 95 (A): C 179.600 179.600 179.612 -0.012 RESID 95 (A): CA 55.900 55.900 55.297 0.603 RESID 95 (A): CB 17.200 17.200 17.866 -0.666 RESID 95 (A): H 7.340 7.340 7.573 -0.233 RESID 96 (I): N 119.330 119.330 118.234 1.096 RESID 96 (I): HA 3.440 3.440 3.552 -0.112 RESID 96 (I): C 177.400 177.400 177.891 -0.491 RESID 96 (I): CA 62.800 62.800 63.441 -0.642 RESID 96 (I): CB 34.400 34.400 36.028 -1.627 RESID 96 (I): H 7.820 7.820 7.372 0.448 RESID 97 (E): N 118.440 118.440 121.092 -2.652 RESID 97 (E): HA 3.690 3.690 3.815 -0.125 RESID 97 (E): C 180.500 180.500 179.152 1.348 RESID 97 (E): CA 59.700 59.700 59.705 -0.005 RESID 97 (E): CB 29.700 29.700 29.616 0.084 RESID 97 (E): H 8.380 8.380 7.686 0.694 RESID 98 (E): N 120.470 120.470 117.503 2.967 RESID 98 (E): HA 3.940 3.940 4.090 -0.150 RESID 98 (E): C 180.600 180.600 179.246 1.354 RESID 98 (E): CA 59.700 59.700 58.510 1.190 RESID 98 (E): CB 30.200 30.200 29.308 0.892 RESID 98 (E): H 8.800 8.800 8.034 0.766 RESID 99 (E): N 119.230 119.230 119.934 -0.704 RESID 99 (E): HA 4.140 4.140 3.994 0.146 RESID 99 (E): C 178.900 178.900 178.586 0.314 RESID 99 (E): CA 58.600 58.600 59.069 -0.469 RESID 99 (E): CB 29.300 29.300 29.268 0.032 RESID 99 (E): H 8.840 8.840 8.124 0.716 RESID 100 (A): N 121.950 121.950 120.302 1.648 RESID 100 (A): HA 4.000 4.000 4.357 -0.357 RESID 100 (A): C 179.000 179.000 179.374 -0.374 RESID 100 (A): CA 56.300 56.300 55.014 1.286 RESID 100 (A): CB 16.800 16.800 18.265 -1.465 RESID 100 (A): H 9.400 9.400 7.791 1.609 RESID 101 (T): N 111.820 111.820 113.945 -2.125 RESID 101 (T): HA 3.750 3.750 4.013 -0.263 RESID 101 (T): CA 67.500 67.500 65.835 1.665 RESID 101 (T): CB 68.600 68.600 68.605 -0.005 RESID 101 (T): H 7.770 7.770 7.682 0.088 RESID 102 (K): N 122.940 122.940 120.350 2.590 RESID 102 (K): HA 4.090 4.090 4.191 -0.101 RESID 102 (K): CA 59.200 59.200 58.308 0.892 RESID 102 (K): CB 32.500 32.500 32.350 0.150 RESID 102 (K): H 7.870 7.870 7.688 0.182 RESID 103 (L): N 117.690 117.690 117.826 -0.136 RESID 103 (L): HA 4.490 4.490 4.462 0.028 RESID 103 (L): C 178.140 178.140 177.624 0.516 RESID 103 (L): CA 54.000 54.000 54.743 -0.743 RESID 103 (L): CB 43.100 43.100 42.045 1.055 RESID 103 (L): H 7.550 7.550 7.270 0.280 RESID 104 (K): N 122.210 122.210 118.880 3.330 RESID 104 (K): HA 3.930 3.930 3.926 0.004 RESID 104 (K): C 178.000 178.000 177.661 0.339 RESID 104 (K): CA 61.300 61.300 58.880 2.420 RESID 104 (K): CB 32.800 32.800 32.085 0.715 RESID 104 (K): H 7.500 7.500 7.627 -0.127 RESID 105 (E): N 114.920 114.920 117.185 -2.265 RESID 105 (E): HA 4.560 4.560 4.206 0.354 RESID 105 (E): C 177.900 177.900 178.063 -0.163 RESID 105 (E): CA 57.660 57.660 57.004 0.656 RESID 105 (E): CB 30.400 30.400 29.507 0.893 RESID 105 (E): H 8.780 8.780 8.240 0.540 RESID 106 (T): N 107.260 107.260 114.152 -6.892 RESID 106 (T): HA 4.550 4.550 4.036 0.514 RESID 106 (T): C 176.300 176.300 176.723 -0.423 RESID 106 (T): CA 61.900 61.900 65.350 -3.450 RESID 106 (T): CB 70.400 70.400 68.548 1.852 RESID 106 (T): H 7.570 7.570 8.420 -0.850 RESID 107 (G): N 112.110 112.110 108.712 3.398 RESID 107 (G): C 172.800 172.800 174.078 -1.278 RESID 107 (G): CA 45.400 45.400 45.378 0.022 RESID 107 (G): H 9.000 9.000 8.536 0.464 RESID 108 (S): N 119.030 119.030 115.303 3.727 RESID 108 (S): CA 56.300 56.300 58.857 -2.557 RESID 108 (S): CB 66.300 66.300 63.551 2.749 RESID 108 (S): H 8.950 8.950 8.252 0.698 RESID 109 (S): HA 4.480 4.480 4.432 0.048 RESID 109 (S): C 177.000 177.000 176.681 0.319 RESID 109 (S): CA 61.600 61.600 61.398 0.202 RESID 109 (S): CB 62.900 62.900 63.564 -0.664 RESID 110 (G): N 108.100 108.100 108.904 -0.804 RESID 110 (G): C 177.100 177.100 175.779 1.321 RESID 110 (G): CA 46.200 46.200 46.817 -0.617 RESID 110 (G): H 8.480 8.480 8.527 -0.047 RESID 111 (E): N 123.040 123.040 122.209 0.831 RESID 111 (E): HA 3.690 3.690 4.027 -0.337 RESID 111 (E): C 177.700 177.700 178.715 -1.015 RESID 111 (E): CA 59.500 59.500 58.621 0.879 RESID 111 (E): CB 28.700 28.700 29.206 -0.506 RESID 111 (E): H 7.560 7.560 7.422 0.138 RESID 112 (F): N 118.270 118.270 118.273 -0.003 RESID 112 (F): HA 4.420 4.420 4.381 0.039 RESID 112 (F): C 178.600 178.600 177.733 0.867 RESID 112 (F): CA 61.100 61.100 61.201 -0.101 RESID 112 (F): CB 37.900 37.900 38.815 -0.915 RESID 112 (F): H 7.200 7.200 7.489 -0.289 RESID 113 (S): N 115.980 115.980 115.727 0.253 RESID 113 (S): HA 4.290 4.290 4.024 0.266 RESID 113 (S): C 178.600 178.600 176.461 2.139 RESID 113 (S): CA 62.700 62.700 62.093 0.607 RESID 113 (S): CB 62.800 62.800 62.413 0.388 RESID 113 (S): H 8.830 8.830 8.621 0.209 RESID 114 (A): N 123.130 123.130 122.544 0.586 RESID 114 (A): HA 4.380 4.380 4.285 0.095 RESID 114 (A): C 181.300 181.300 179.257 2.043 RESID 114 (A): CA 54.700 54.700 54.287 0.413 RESID 114 (A): CB 18.400 18.400 18.549 -0.149 RESID 114 (A): H 7.580 7.580 7.552 0.028 RESID 115 (M): N 118.700 118.700 118.221 0.479 RESID 115 (M): HA 3.980 3.980 4.351 -0.371 RESID 115 (M): C 178.000 178.000 178.881 -0.881 RESID 115 (M): CA 61.000 61.000 57.722 3.278 RESID 115 (M): CB 31.400 31.400 32.054 -0.655 RESID 115 (M): H 7.880 7.880 8.128 -0.248 RESID 116 (Y): N 119.200 119.200 119.385 -0.185 RESID 116 (Y): HA 4.280 4.280 4.259 0.021 RESID 116 (Y): C 176.300 176.300 178.454 -2.154 RESID 116 (Y): CA 62.100 62.100 61.212 0.888 RESID 116 (Y): CB 38.300 38.300 37.747 0.553 RESID 116 (Y): H 7.870 7.870 9.057 -1.187 RESID 117 (D): N 120.210 120.210 119.282 0.928 RESID 117 (D): HA 4.190 4.190 4.541 -0.351 RESID 117 (D): C 179.000 179.000 178.900 0.100 RESID 117 (D): CA 57.700 57.700 57.239 0.461 RESID 117 (D): CB 40.000 40.000 40.666 -0.666 RESID 117 (D): H 8.720 8.720 7.921 0.799 RESID 118 (L): N 118.420 118.420 121.058 -2.638 RESID 118 (L): HA 4.210 4.210 4.160 0.050 RESID 118 (L): C 178.600 178.600 178.745 -0.145 RESID 118 (L): CA 57.700 57.700 57.900 -0.200 RESID 118 (L): CB 43.100 43.100 41.517 1.583 RESID 118 (L): H 7.510 7.510 7.490 0.020 RESID 119 (M): N 118.470 118.470 119.110 -0.640 RESID 119 (M): HA 3.990 3.990 4.003 -0.013 RESID 119 (M): C 177.500 177.500 178.764 -1.264 RESID 119 (M): CA 60.500 60.500 58.433 2.067 RESID 119 (M): CB 33.900 33.900 31.374 2.526 RESID 119 (M): H 7.820 7.820 8.078 -0.258 RESID 120 (F): N 119.580 119.580 117.521 2.059 RESID 120 (F): HA 3.810 3.810 4.106 -0.296 RESID 120 (F): C 178.800 178.800 177.813 0.987 RESID 120 (F): CA 61.800 61.800 62.051 -0.251 RESID 120 (F): CB 39.200 39.200 38.326 0.874 RESID 120 (F): H 8.940 8.940 7.836 1.104 RESID 121 (E): N 119.940 119.940 119.369 0.571 RESID 121 (E): HA 3.880 3.880 4.034 -0.154 RESID 121 (E): C 180.800 180.800 178.372 2.428 RESID 121 (E): CA 59.800 59.800 59.273 0.527 RESID 121 (E): CB 29.200 29.200 29.585 -0.386 RESID 121 (E): H 8.690 8.690 7.906 0.784 RESID 122 (V): N 115.350 115.350 117.559 -2.209 RESID 122 (V): HA 3.740 3.740 3.791 -0.051 RESID 122 (V): C 176.500 176.500 176.981 -0.481 RESID 122 (V): CA 64.500 64.500 64.152 0.348 RESID 122 (V): CB 31.300 31.300 32.165 -0.865 RESID 122 (V): H 8.210 8.210 7.891 0.319 RESID 123 (S): N 115.450 115.450 114.875 0.575 RESID 123 (S): HA 4.270 4.270 4.115 0.155 RESID 123 (S): C 174.700 174.700 176.208 -1.508 RESID 123 (S): CA 62.000 62.000 60.826 1.174 RESID 123 (S): H 7.520 7.520 7.734 -0.214 RESID 124 (K): N 120.310 120.310 122.194 -1.884 RESID 124 (K): HA 3.970 3.970 4.243 -0.273 RESID 124 (K): C 176.600 176.600 176.633 -0.033 RESID 124 (K): CA 61.100 61.100 59.672 1.428 RESID 124 (K): CB 28.500 28.500 30.501 -2.001 RESID 124 (K): H 6.930 6.930 7.863 -0.933 RESID 125 (P): HA 4.260 4.260 4.280 -0.020 RESID 125 (P): CA 65.200 65.200 65.266 -0.066 RESID 125 (P): CB 30.600 30.600 31.068 -0.468 RESID 126 (L): N 116.020 116.020 118.349 -2.329 RESID 126 (L): HA 3.880 3.880 4.093 -0.213 RESID 126 (L): C 177.900 177.900 179.317 -1.417 RESID 126 (L): CA 57.700 57.700 57.487 0.213 RESID 126 (L): CB 41.800 41.800 40.945 0.855 RESID 126 (L): H 6.520 6.520 7.533 -1.013 RESID 127 (Q): N 120.500 120.500 118.639 1.861 RESID 127 (Q): C 180.600 180.600 178.561 2.039 RESID 127 (Q): CA 58.300 58.300 58.710 -0.410 RESID 127 (Q): CB 29.000 29.000 28.314 0.686 RESID 127 (Q): H 8.160 8.160 7.820 0.340 RESID 128 (K): N 120.000 120.000 117.319 2.681 RESID 128 (K): HA 4.050 4.050 4.197 -0.147 RESID 128 (K): C 177.100 177.100 177.282 -0.182 RESID 128 (K): CA 58.500 58.500 57.446 1.054 RESID 128 (K): CB 31.400 31.400 32.146 -0.746 RESID 128 (K): H 7.810 7.810 7.672 0.138 RESID 129 (L): N 118.530 118.530 114.849 3.681 RESID 129 (L): HA 3.970 3.970 4.338 -0.368 RESID 129 (L): C 175.200 175.200 176.706 -1.506 RESID 129 (L): CA 54.500 54.500 54.108 0.392 RESID 129 (L): CB 42.400 42.400 43.222 -0.822 RESID 129 (L): H 7.220 7.220 7.627 -0.407 RESID 130 (G): N 101.490 101.490 107.544 -6.054 RESID 130 (G): C 174.800 174.800 173.844 0.956 RESID 130 (G): CA 45.100 45.100 44.656 0.444 RESID 130 (G): H 7.560 7.560 7.754 -0.194 RESID 131 (I): N 121.340 121.340 122.566 -1.226 RESID 131 (I): HA 4.150 4.150 3.648 0.502 RESID 131 (I): C 174.300 174.300 175.138 -0.838 RESID 131 (I): CA 60.400 60.400 62.374 -1.974 RESID 131 (I): CB 35.200 35.200 37.105 -1.905 RESID 131 (I): H 7.290 7.290 8.149 -0.859 RESID 132 (Q): N 125.650 125.650 124.472 1.178 RESID 132 (Q): HA 4.010 4.010 4.385 -0.375 RESID 132 (Q): C 176.800 176.800 176.186 0.614 RESID 132 (Q): CA 57.600 57.600 54.519 3.081 RESID 132 (Q): CB 29.000 29.000 30.946 -1.946 RESID 132 (Q): H 8.080 8.080 7.877 0.203 RESID 133 (E): N 114.890 114.890 117.889 -2.999 RESID 133 (E): HA 4.150 4.150 4.005 0.145 RESID 133 (E): C 177.100 177.100 177.390 -0.290 RESID 133 (E): CA 57.100 57.100 58.061 -0.961 RESID 133 (E): CB 27.300 27.300 28.629 -1.329 RESID 133 (E): H 9.270 9.270 8.921 0.349 RESID 134 (M): N 121.210 121.210 118.406 2.804 RESID 134 (M): HA 4.350 4.350 4.097 0.253 RESID 134 (M): C 177.500 177.500 178.566 -1.066 RESID 134 (M): CA 57.900 57.900 59.615 -1.715 RESID 134 (M): CB 33.300 33.300 32.110 1.190 RESID 134 (M): H 7.620 7.620 8.235 -0.615 RESID 135 (T): N 113.170 113.170 109.727 3.443 RESID 135 (T): HA 3.920 3.920 3.788 0.132 RESID 135 (T): C 176.400 176.400 176.561 -0.161 RESID 135 (T): CA 65.900 65.900 65.245 0.656 RESID 135 (T): CB 68.200 68.200 68.481 -0.281 RESID 135 (T): H 8.320 8.320 8.515 -0.196 RESID 136 (K): N 123.440 123.440 121.300 2.140 RESID 136 (K): HA 3.930 3.930 4.374 -0.444 RESID 136 (K): C 177.600 177.600 179.000 -1.400 RESID 136 (K): CA 58.300 58.300 58.517 -0.218 RESID 136 (K): CB 32.000 32.000 32.128 -0.128 RESID 136 (K): H 8.060 8.060 8.098 -0.038 RESID 137 (T): N 114.590 114.590 115.488 -0.898 RESID 137 (T): HA 4.000 4.000 3.999 0.001 RESID 137 (T): C 176.800 176.800 176.998 -0.198 RESID 137 (T): CA 67.600 67.600 66.185 1.415 RESID 137 (T): CB 69.200 69.200 68.327 0.873 RESID 137 (T): H 7.950 7.950 7.952 -0.002 RESID 138 (V): N 119.080 119.080 121.266 -2.186 RESID 138 (V): HA 3.820 3.820 3.850 -0.030 RESID 138 (V): C 176.900 176.900 178.163 -1.263 RESID 138 (V): CA 66.800 66.800 66.715 0.085 RESID 138 (V): CB 32.500 32.500 30.516 1.984 RESID 138 (V): H 7.320 7.320 7.864 -0.544 RESID 139 (S): N 116.630 116.630 115.622 1.008 RESID 139 (S): HA 4.680 4.680 4.363 0.317 RESID 139 (S): C 179.000 179.000 176.820 2.180 RESID 139 (S): CA 61.400 61.400 62.131 -0.731 RESID 139 (S): CB 62.800 62.800 62.964 -0.164 RESID 139 (S): H 8.990 8.990 7.896 1.094 RESID 140 (D): N 124.220 124.220 121.584 2.636 RESID 140 (D): HA 4.360 4.360 4.443 -0.083 RESID 140 (D): C 179.900 179.900 178.436 1.464 RESID 140 (D): CA 57.300 57.300 57.123 0.177 RESID 140 (D): CB 39.500 39.500 41.076 -1.576 RESID 140 (D): H 9.480 9.480 8.664 0.816 RESID 141 (A): N 121.420 121.420 123.000 -1.580 RESID 141 (A): HA 4.280 4.280 4.082 0.198 RESID 141 (A): C 179.800 179.800 178.859 0.941 RESID 141 (A): CA 54.400 54.400 54.875 -0.475 RESID 141 (A): CB 19.000 19.000 18.677 0.323 RESID 141 (A): H 7.340 7.340 7.764 -0.424 RESID 142 (A): N 121.680 121.680 119.277 2.403 RESID 142 (A): HA 4.130 4.130 4.062 0.068 RESID 142 (A): C 178.800 178.800 178.751 0.049 RESID 142 (A): CA 53.200 53.200 54.430 -1.230 RESID 142 (A): CB 18.300 18.300 18.821 -0.521 RESID 142 (A): H 7.890 7.890 7.891 -0.001 RESID 143 (E): N 117.690 117.690 117.832 -0.142 RESID 143 (E): HA 3.940 3.940 4.330 -0.390 RESID 143 (E): C 178.100 178.100 175.490 2.610 RESID 143 (E): CA 58.700 58.700 56.891 1.809 RESID 143 (E): CB 29.500 29.500 28.504 0.996 RESID 143 (E): H 7.500 7.500 7.774 -0.274 RESID 144 (E): N 115.680 115.680 122.774 -7.094 RESID 144 (E): HA 4.160 4.160 4.349 -0.189 RESID 144 (E): C 176.100 176.100 175.252 0.848 RESID 144 (E): CA 56.900 56.900 57.201 -0.301 RESID 144 (E): CB 31.100 31.100 31.161 -0.061 RESID 144 (E): H 6.970 6.970 8.071 -1.101 RESID 145 (N): N 117.750 117.750 119.075 -1.325 RESID 145 (N): HA 4.990 4.990 5.111 -0.121 RESID 145 (N): C 185.300 185.300 172.720 12.580 RESID 145 (N): CA 50.200 50.200 51.579 -1.379 RESID 145 (N): CB 41.100 41.100 38.068 3.032 RESID 145 (N): H 7.670 7.670 7.892 -0.222 RESID 146 (P): HA 4.630 4.630 4.391 0.239 RESID 146 (P): CA 61.000 61.000 62.574 -1.574 RESID 146 (P): CB 31.300 31.300 31.356 -0.056 RESID 147 (P): HA 4.440 4.440 4.241 0.199 RESID 147 (P): CA 62.900 62.900 63.436 -0.536 RESID 147 (P): CB 28.400 28.400 30.558 -2.158 RESID 148 (T): N 106.090 106.090 110.856 -4.766 RESID 148 (T): HA 4.530 4.530 4.206 0.324 RESID 148 (T): C 174.300 174.300 174.097 0.203 RESID 148 (T): CA 61.200 61.200 62.847 -1.647 RESID 148 (T): CB 68.600 68.600 68.670 -0.070 RESID 148 (T): H 7.800 7.800 8.279 -0.479 RESID 149 (T): N 108.650 108.650 112.656 -4.006 RESID 149 (T): HA 4.170 4.170 4.549 -0.379 RESID 149 (T): C 173.100 173.100 173.490 -0.390 RESID 149 (T): CA 58.800 58.800 60.292 -1.492 RESID 149 (T): CB 73.100 73.100 71.193 1.907 RESID 149 (T): H 7.350 7.350 7.015 0.335 RESID 150 (A): N 123.270 123.270 126.793 -3.523 RESID 150 (A): HA 3.020 3.020 3.843 -0.823 RESID 150 (A): CA 55.000 55.000 55.177 -0.177 RESID 150 (A): CB 18.700 18.700 18.971 -0.271 RESID 150 (A): H 7.750 7.750 9.089 -1.339 RESID 151 (Q): N 114.920 114.920 118.262 -3.342 RESID 151 (Q): HA 3.750 3.750 3.972 -0.222 RESID 151 (Q): C 178.400 178.400 178.550 -0.150 RESID 151 (Q): CA 58.800 58.800 58.571 0.229 RESID 151 (Q): CB 27.200 27.200 28.567 -1.367 RESID 151 (Q): H 8.300 8.300 7.838 0.462 RESID 152 (G): N 107.280 107.280 107.816 -0.536 RESID 152 (G): C 174.900 174.900 176.129 -1.229 RESID 152 (G): CA 47.200 47.200 46.629 0.571 RESID 152 (G): H 7.920 7.920 8.014 -0.094 RESID 153 (V): N 119.440 119.440 123.331 -3.891 RESID 153 (V): HA 3.470 3.470 3.602 -0.132 RESID 153 (V): C 177.700 177.700 177.819 -0.119 RESID 153 (V): CA 67.800 67.800 65.679 2.121 RESID 153 (V): CB 31.700 31.700 31.531 0.169 RESID 153 (V): H 7.390 7.390 7.353 0.037 RESID 154 (L): N 118.990 118.990 118.351 0.639 RESID 154 (L): HA 3.910 3.910 3.855 0.055 RESID 154 (L): C 180.400 180.400 178.778 1.622 RESID 154 (L): CA 58.300 58.300 57.448 0.852 RESID 154 (L): CB 41.000 41.000 40.820 0.180 RESID 154 (L): H 8.640 8.640 7.672 0.968 RESID 155 (E): N 120.980 120.980 118.438 2.542 RESID 155 (E): HA 4.120 4.120 4.076 0.044 RESID 155 (E): C 179.400 179.400 178.991 0.409 RESID 155 (E): CA 58.900 58.900 59.027 -0.127 RESID 155 (E): CB 29.200 29.200 29.186 0.014 RESID 155 (E): H 8.000 8.000 8.291 -0.291 RESID 156 (I): N 121.830 121.830 119.913 1.917 RESID 156 (I): HA 3.580 3.580 3.838 -0.258 RESID 156 (I): C 178.000 178.000 177.995 0.005 RESID 156 (I): CA 65.500 65.500 61.537 3.963 RESID 156 (I): CB 39.600 39.600 36.464 3.136 RESID 156 (I): H 8.040 8.040 7.946 0.094 RESID 157 (A): N 121.470 121.470 123.451 -1.981 RESID 157 (A): HA 3.900 3.900 3.881 0.019 RESID 157 (A): C 178.800 178.800 179.520 -0.720 RESID 157 (A): CA 55.300 55.300 55.236 0.064 RESID 157 (A): CB 18.100 18.100 18.069 0.031 RESID 157 (A): H 8.950 8.950 7.903 1.047 RESID 158 (K): N 118.470 118.470 118.639 -0.169 RESID 158 (K): HA 3.910 3.910 3.874 0.036 RESID 158 (K): C 179.300 179.300 179.190 0.110 RESID 158 (K): CA 59.500 59.500 59.760 -0.260 RESID 158 (K): CB 31.400 31.400 32.161 -0.761 RESID 158 (K): H 8.000 8.000 7.582 0.418 RESID 159 (K): N 118.000 118.000 118.287 -0.287 RESID 159 (K): HA 4.050 4.050 4.076 -0.026 RESID 159 (K): C 180.200 180.200 179.602 0.598 RESID 159 (K): CA 59.500 59.500 58.649 0.851 RESID 159 (K): CB 30.900 30.900 31.893 -0.993 RESID 159 (K): H 7.530 7.530 7.489 0.041 RESID 160 (M): N 120.990 120.990 119.529 1.461 RESID 160 (M): HA 3.800 3.800 4.051 -0.251 RESID 160 (M): C 177.400 177.400 178.434 -1.034 RESID 160 (M): CA 60.600 60.600 59.833 0.767 RESID 160 (M): CB 31.800 31.800 32.693 -0.893 RESID 160 (M): H 8.660 8.660 8.188 0.472 RESID 161 (R): N 119.480 119.480 119.099 0.381 RESID 161 (R): HA 3.800 3.800 3.897 -0.097 RESID 161 (R): C 177.900 177.900 178.357 -0.457 RESID 161 (R): CA 60.600 60.600 59.629 0.971 RESID 161 (R): CB 29.800 29.800 30.316 -0.516 RESID 161 (R): H 9.280 9.280 8.577 0.703 RESID 162 (E): N 118.700 118.700 119.128 -0.428 RESID 162 (E): HA 4.000 4.000 4.028 -0.028 RESID 162 (E): C 179.100 179.100 178.448 0.652 RESID 162 (E): CA 59.800 59.800 59.229 0.571 RESID 162 (E): CB 29.500 29.500 29.556 -0.056 RESID 162 (E): H 8.430 8.430 8.797 -0.367 RESID 163 (K): N 119.310 119.310 120.221 -0.911 RESID 163 (K): HA 4.210 4.210 4.095 0.115 RESID 163 (K): C 177.900 177.900 178.984 -1.084 RESID 163 (K): CA 58.900 58.900 58.495 0.405 RESID 163 (K): CB 31.100 31.100 32.077 -0.977 RESID 163 (K): H 7.440 7.440 7.586 -0.146 RESID 164 (L): N 117.630 117.630 119.679 -2.049 RESID 164 (L): HA 3.890 3.890 3.915 -0.025 RESID 164 (L): C 178.700 178.700 178.774 -0.074 RESID 164 (L): CA 58.000 58.000 57.852 0.148 RESID 164 (L): CB 41.500 41.500 41.710 -0.210 RESID 164 (L): H 8.180 8.180 7.720 0.460 RESID 165 (Q): N 117.710 117.710 118.746 -1.036 RESID 165 (Q): HA 4.310 4.310 3.888 0.422 RESID 165 (Q): C 179.200 179.200 178.212 0.988 RESID 165 (Q): CA 58.500 58.500 59.533 -1.033 RESID 165 (Q): CB 27.500 27.500 28.535 -1.035 RESID 165 (Q): H 8.730 8.730 8.033 0.697 RESID 166 (R): N 121.410 121.410 118.973 2.437 RESID 166 (R): HA 4.190 4.190 4.008 0.182 RESID 166 (R): C 179.700 179.700 179.007 0.693 RESID 166 (R): CA 59.800 59.800 59.355 0.445 RESID 166 (R): CB 30.200 30.200 30.127 0.073 RESID 166 (R): H 8.050 8.050 7.671 0.379 RESID 167 (V): N 120.950 120.950 120.784 0.166 RESID 167 (V): HA 3.760 3.760 3.616 0.144 RESID 167 (V): C 179.200 179.200 177.928 1.272 RESID 167 (V): CA 66.400 66.400 66.852 -0.452 RESID 167 (V): CB 32.100 32.100 31.628 0.472 RESID 167 (V): H 8.190 8.190 7.621 0.569 RESID 168 (H): N 123.520 123.520 118.206 5.314 RESID 168 (H): HA 3.900 3.900 4.410 -0.510 RESID 168 (H): C 177.100 177.100 177.650 -0.550 RESID 168 (H): CA 61.300 61.300 59.347 1.953 RESID 168 (H): CB 29.900 29.900 30.384 -0.484 RESID 168 (H): H 9.240 9.240 8.106 1.134 RESID 169 (T): N 115.020 115.020 117.638 -2.618 RESID 169 (T): HA 3.860 3.860 4.172 -0.312 RESID 169 (T): C 175.700 175.700 176.097 -0.397 RESID 169 (T): CA 67.200 67.200 67.097 0.103 RESID 169 (T): CB 69.300 69.300 68.914 0.386 RESID 169 (T): H 8.750 8.750 8.738 0.012 RESID 170 (K): N 120.300 120.300 121.215 -0.915 RESID 170 (K): HA 4.000 4.000 3.988 0.012 RESID 170 (K): C 179.300 179.300 178.640 0.660 RESID 170 (K): CA 59.100 59.100 59.683 -0.583 RESID 170 (K): CB 31.800 31.800 32.491 -0.691 RESID 170 (K): H 8.020 8.020 8.240 -0.220 RESID 171 (N): N 117.600 117.600 116.781 0.819 RESID 171 (N): HA 4.320 4.320 4.468 -0.148 RESID 171 (N): C 175.400 175.400 177.389 -1.989 RESID 171 (N): CA 57.700 57.700 55.909 1.791 RESID 171 (N): CB 39.700 39.700 38.698 1.002 RESID 171 (N): H 7.810 7.810 7.655 0.155 RESID 172 (Y): N 121.560 121.560 120.525 1.035 RESID 172 (Y): HA 3.890 3.890 4.273 -0.383 RESID 172 (Y): C 176.900 176.900 177.533 -0.633 RESID 172 (Y): CA 61.500 61.500 61.700 -0.200 RESID 172 (Y): CB 38.920 38.920 38.787 0.133 RESID 172 (Y): H 9.020 9.020 7.705 1.315 RESID 173 (C): N 116.050 116.050 116.555 -0.505 RESID 173 (C): C 177.100 177.100 176.449 0.651 RESID 173 (C): CA 58.400 58.400 60.400 -2.000 RESID 173 (C): CB 38.600 38.600 26.343 12.258 RESID 173 (C): H 8.810 8.810 7.810 1.000 RESID 174 (T): N 117.190 117.190 115.018 2.172 RESID 174 (T): HA 3.880 3.880 4.060 -0.180 RESID 174 (T): C 176.000 176.000 176.573 -0.573 RESID 174 (T): CA 66.900 66.900 65.286 1.614 RESID 174 (T): CB 68.500 68.500 68.276 0.224 RESID 174 (T): H 7.720 7.720 7.622 0.098 RESID 175 (L): N 123.110 123.110 121.738 1.372 RESID 175 (L): HA 3.810 3.810 4.006 -0.196 RESID 175 (L): CA 58.000 58.000 57.498 0.501 RESID 175 (L): CB 41.500 41.500 41.249 0.251 RESID 175 (L): H 7.870 7.870 7.477 0.393 RESID 176 (K): N 117.270 117.270 116.850 0.420 RESID 176 (K): HA 3.700 3.700 3.945 -0.245 RESID 176 (K): C 179.100 179.100 177.916 1.184 RESID 176 (K): CA 56.700 56.700 57.587 -0.887 RESID 176 (K): CB 29.900 29.900 31.222 -1.322 RESID 176 (K): H 7.900 7.900 7.590 0.309 RESID 177 (K): N 119.290 119.290 119.979 -0.689 RESID 177 (K): HA 4.260 4.260 4.006 0.254 RESID 177 (K): C 178.100 178.100 177.908 0.192 RESID 177 (K): CA 57.800 57.800 59.250 -1.450 RESID 177 (K): CB 31.800 31.800 32.243 -0.443 RESID 177 (K): H 7.540 7.540 7.643 -0.103 RESID 178 (K): N 118.910 118.910 116.508 2.402 RESID 178 (K): HA 4.050 4.050 4.091 -0.041 RESID 178 (K): C 178.100 178.100 178.572 -0.472 RESID 178 (K): CA 58.000 58.000 58.844 -0.845 RESID 178 (K): CB 32.200 32.200 32.315 -0.115 RESID 178 (K): H 7.630 7.630 7.645 -0.015 RESID 179 (E): N 117.950 117.950 118.344 -0.394 RESID 179 (E): HA 4.110 4.110 4.138 -0.028 RESID 179 (E): C 176.700 176.700 177.458 -0.758 RESID 179 (E): CA 57.500 57.500 58.647 -1.147 RESID 179 (E): CB 29.600 29.600 29.777 -0.177 RESID 179 (E): H 7.560 7.560 8.057 -0.497 RESID 180 (N): N 116.590 116.590 115.180 1.410 RESID 180 (N): HA 4.720 4.720 4.776 -0.056 RESID 180 (N): C 175.000 175.000 175.659 -0.659 RESID 180 (N): CA 52.700 52.700 54.190 -1.490 RESID 180 (N): CB 38.800 38.800 39.498 -0.699 RESID 180 (N): H 7.820 7.820 7.877 -0.057 RESID 181 (S): HA 4.450 4.450 4.440 0.010 RESID 181 (S): CA 60.400 60.400 58.958 1.442 RESID 181 (S): CB 63.500 63.500 63.728 -0.228 RESID 181 (S): H 8.030 8.030 8.248 -0.218 RESID 182 (T): N 112.800 112.800 116.565 -3.765 RESID 182 (T): HA 4.380 4.380 4.628 -0.248 RESID 182 (T): C 174.300 174.300 173.028 1.272 RESID 182 (T): CA 61.800 61.800 62.720 -0.920 RESID 182 (T): CB 69.100 69.100 69.515 -0.415 RESID 182 (T): H 8.070 8.070 7.841 0.229 RESID 183 (F): N 123.120 123.120 125.070 -1.950 RESID 183 (F): HA 4.440 4.440 4.942 -0.502 RESID 183 (F): C 175.100 175.100 174.948 0.152 RESID 183 (F): CA 58.900 58.900 57.381 1.519 RESID 183 (F): CB 40.000 40.000 41.479 -1.479 RESID 183 (F): H 7.900 7.900 8.098 -0.198 RESID 184 (T): N 119.330 119.330 115.558 3.772 RESID 184 (T): HA 4.190 4.190 4.540 -0.350 RESID 184 (T): CA 60.700 60.700 62.031 -1.331 RESID 184 (T): CB 70.700 70.700 69.331 1.369 RESID 184 (T): H 7.810 7.810 8.281 -0.471 RESID 185 (D): N 123.190 123.190 119.274 3.916 RESID 185 (D): HA 4.410 4.410 4.759 -0.349 RESID 185 (D): C 176.900 176.900 175.132 1.768 RESID 185 (D): CA 53.900 53.900 53.715 0.185 RESID 185 (D): CB 44.000 44.000 41.001 2.999 RESID 185 (D): H 8.000 8.000 8.302 -0.302 RESID 186 (E): HA 4.480 4.480 4.476 0.004 RESID 186 (E): CA 58.800 58.800 55.536 3.264 RESID 186 (E): CB 28.100 28.100 31.034 -2.934 RESID 189 (K): N 118.150 118.150 118.435 -0.285 RESID 189 (K): HA 4.220 4.220 4.175 0.045 RESID 189 (K): C 177.500 177.500 177.168 0.332 RESID 189 (K): CA 58.000 58.000 57.454 0.546 RESID 189 (K): CB 32.600 32.600 31.817 0.783 RESID 189 (K): H 8.890 8.890 8.012 0.878 RESID 190 (N): N 116.210 116.210 119.938 -3.728 RESID 190 (N): HA 4.960 4.960 4.535 0.425 RESID 190 (N): C 174.900 174.900 174.929 -0.029 RESID 190 (N): CA 52.900 52.900 53.344 -0.444 RESID 190 (N): CB 38.400 38.400 38.047 0.353 RESID 190 (N): H 8.030 8.030 8.173 -0.143 N HA C CA CB H RESID 26 (G): 1.231 ----- ----- -1.449 ----- -0.737 RESID 27 (L): -1.152 -0.034 0.333 -0.939 -0.389 0.442 RESID 28 (T): 4.487 0.288 1.242 -1.887 3.124 0.813 RESID 29 (G): -1.728 ----- 0.451 1.140 ----- 0.914 RESID 30 (A): ----- -0.266 ----- 0.684 -0.301 ----- RESID 31 (T): 2.813 -0.256 -1.137 1.264 0.626 -0.133 RESID 32 (K): -2.099 -0.450 -1.892 -0.112 0.169 -0.638 RESID 33 (I): -2.173 -0.117 0.751 -0.741 0.291 -0.302 RESID 34 (R): -2.548 -0.014 1.327 -0.360 0.085 0.491 RESID 35 (L): -1.954 0.025 0.124 0.079 -1.148 0.240 RESID 36 (E): -2.519 0.109 1.227 0.133 -1.389 0.106 RESID 37 (R): 2.457 0.144 -0.957 -0.993 -0.198 -0.036 RESID 38 (S): 0.227 -0.090 1.311 0.811 0.218 0.085 RESID 39 (A): 0.588 -0.561 -0.066 0.082 -0.540 0.029 RESID 40 (K): 2.068 0.072 0.230 -0.872 -0.490 -0.202 RESID 41 (D): 0.499 -0.160 1.155 1.090 -0.717 0.502 RESID 42 (I): -1.909 -0.034 -0.423 -0.127 0.136 -0.269 RESID 43 (T): 0.985 -0.300 1.365 0.903 -1.043 0.071 RESID 44 (D): 1.769 -0.002 0.567 -0.045 -0.534 1.273 RESID 45 (E): 4.545 0.192 -0.624 -0.586 -0.545 -0.073 RESID 46 (I): 4.900 -0.206 -0.563 1.357 -0.503 1.005 RESID 47 (D): -1.130 -0.110 0.603 0.422 0.020 -0.138 RESID 48 (A): 1.568 0.012 1.046 0.973 -0.326 0.365 RESID 49 (I): 3.308 0.055 1.276 1.644 -0.654 1.356 RESID 50 (K): 0.842 0.178 0.885 0.712 0.093 0.454 RESID 51 (K): 4.203 0.021 0.310 0.508 -0.528 0.565 RESID 52 (D): 1.838 -0.061 -0.202 0.405 0.244 0.593 RESID 53 (A): -0.267 -0.839 -0.187 0.128 -0.330 0.430 RESID 54 (A): -0.297 0.081 2.721 0.505 -0.604 0.147 RESID 55 (L): 2.345 0.052 1.681 0.597 -0.102 0.149 RESID 56 (K): -0.467 -0.197 0.660 1.161 -0.761 0.301 RESID 57 (G): -3.240 ----- 0.375 0.637 ----- -0.869 RESID 58 (V): 0.462 -0.483 -1.145 1.465 -1.676 0.455 RESID 59 (N): 5.067 -0.175 1.529 -1.988 0.051 0.049 RESID 60 (F): 5.788 -0.530 2.181 1.525 -1.534 0.340 RESID 61 (D): -2.084 -0.383 2.248 1.926 -0.690 0.212 RESID 62 (A): -6.595 -0.296 2.036 0.856 -1.230 -0.216 RESID 63 (F): -1.973 0.197 2.059 -0.034 0.083 0.118 RESID 64 (K): -1.499 -0.304 0.876 1.293 -2.001 -0.043 RESID 65 (D): 0.108 0.140 0.909 -0.871 0.791 -0.530 RESID 66 (K): 4.481 0.298 1.880 -0.479 -0.160 0.365 RESID 67 (K): -2.585 0.191 0.520 -0.668 -0.041 0.077 RESID 68 (T): -6.399 -0.096 0.237 -0.428 0.441 -0.080 RESID 69 (G): -5.119 ----- ----- 0.131 ----- -0.167 RESID 70 (S): ----- ----- ----- 1.340 -2.225 ----- RESID 71 (G): 1.828 ----- ----- -1.443 ----- -0.079 RESID 72 (V): -1.932 0.258 0.997 -0.491 0.659 0.116 RESID 73 (S): -2.077 ----- 2.511 -1.431 0.357 -0.227 RESID 74 (E): 0.802 0.099 ----- -1.012 0.562 -0.297 RESID 75 (N): 5.350 0.123 2.078 -1.600 1.714 0.195 RESID 76 (P): ----- -0.169 ----- 1.494 0.813 ----- RESID 77 (F): -3.001 -0.014 0.764 -0.224 -0.512 0.276 RESID 78 (I): 0.093 -0.169 0.486 0.129 -0.936 0.046 RESID 79 (L): -0.405 0.137 -0.098 0.324 -0.445 -0.496 RESID 80 (E): -0.156 -0.217 0.610 0.487 0.321 0.163 RESID 81 (A): 0.509 -0.212 0.392 0.359 0.532 0.912 RESID 82 (K): -0.836 -0.177 2.257 2.258 -0.118 0.557 RESID 83 (V): 3.714 -0.285 0.452 2.073 -0.070 0.829 RESID 84 (R): 3.070 ----- 0.930 -0.028 0.845 1.193 RESID 85 (A): -2.562 -0.184 0.515 -0.378 0.856 1.048 RESID 86 (T): -5.727 -0.169 1.503 0.966 -0.075 0.447 RESID 87 (T): 0.863 -0.077 0.257 -0.359 -0.112 0.277 RESID 88 (V): -1.522 0.255 0.937 -0.520 0.218 -0.100 RESID 89 (A): 2.839 0.281 0.724 -0.291 1.491 0.761 RESID 90 (E): 1.862 -0.167 -1.179 0.023 -1.169 0.287 RESID 91 (K): -1.774 -0.041 0.376 0.498 -0.019 -0.420 RESID 92 (F): 1.009 0.341 -1.834 -1.093 0.237 -0.249 RESID 93 (V): 0.994 -0.366 -0.379 0.073 -0.195 0.339 RESID 94 (I): 0.672 0.189 -0.189 -0.114 -0.263 0.669 RESID 95 (A): -0.660 0.084 -0.012 0.603 -0.666 -0.233 RESID 96 (I): 1.096 -0.112 -0.491 -0.642 -1.627 0.448 RESID 97 (E): -2.652 -0.125 1.348 -0.005 0.084 0.694 RESID 98 (E): 2.967 -0.150 1.354 1.190 0.892 0.766 RESID 99 (E): -0.704 0.146 0.314 -0.469 0.032 0.716 RESID 100 (A): 1.648 -0.357 -0.374 1.286 -1.465 1.609 RESID 101 (T): -2.125 -0.263 ----- 1.665 -0.005 0.088 RESID 102 (K): 2.590 -0.101 ----- 0.892 0.150 0.182 RESID 103 (L): -0.136 0.028 0.516 -0.743 1.055 0.280 RESID 104 (K): 3.330 0.004 0.339 2.420 0.715 -0.127 RESID 105 (E): -2.265 0.354 -0.163 0.656 0.893 0.540 RESID 106 (T): -6.892 0.514 -0.423 -3.450 1.852 -0.850 RESID 107 (G): 3.398 ----- -1.278 0.022 ----- 0.464 RESID 108 (S): 3.727 ----- ----- -2.557 2.749 0.698 RESID 109 (S): ----- 0.048 0.319 0.202 -0.664 ----- RESID 110 (G): -0.804 ----- 1.321 -0.617 ----- -0.047 RESID 111 (E): 0.831 -0.337 -1.015 0.879 -0.506 0.138 RESID 112 (F): -0.003 0.039 0.867 -0.101 -0.915 -0.289 RESID 113 (S): 0.253 0.266 2.139 0.607 0.388 0.209 RESID 114 (A): 0.586 0.095 2.043 0.413 -0.149 0.028 RESID 115 (M): 0.479 -0.371 -0.881 3.278 -0.655 -0.248 RESID 116 (Y): -0.185 0.021 -2.154 0.888 0.553 -1.187 RESID 117 (D): 0.928 -0.351 0.100 0.461 -0.666 0.799 RESID 118 (L): -2.638 0.050 -0.145 -0.200 1.583 0.020 RESID 119 (M): -0.640 -0.013 -1.264 2.067 2.526 -0.258 RESID 120 (F): 2.059 -0.296 0.987 -0.251 0.874 1.104 RESID 121 (E): 0.571 -0.154 2.428 0.527 -0.386 0.784 RESID 122 (V): -2.209 -0.051 -0.481 0.348 -0.865 0.319 RESID 123 (S): 0.575 0.155 -1.508 1.174 ----- -0.214 RESID 124 (K): -1.884 -0.273 -0.033 1.428 -2.001 -0.933 RESID 125 (P): ----- -0.020 ----- -0.066 -0.468 ----- RESID 126 (L): -2.329 -0.213 -1.417 0.213 0.855 -1.013 RESID 127 (Q): 1.861 ----- 2.039 -0.410 0.686 0.340 RESID 128 (K): 2.681 -0.147 -0.182 1.054 -0.746 0.138 RESID 129 (L): 3.681 -0.368 -1.506 0.392 -0.822 -0.407 RESID 130 (G): -6.054 ----- 0.956 0.444 ----- -0.194 RESID 131 (I): -1.226 0.502 -0.838 -1.974 -1.905 -0.859 RESID 132 (Q): 1.178 -0.375 0.614 3.081 -1.946 0.203 RESID 133 (E): -2.999 0.145 -0.290 -0.961 -1.329 0.349 RESID 134 (M): 2.804 0.253 -1.066 -1.715 1.190 -0.615 RESID 135 (T): 3.443 0.132 -0.161 0.656 -0.281 -0.196 RESID 136 (K): 2.140 -0.444 -1.400 -0.218 -0.128 -0.038 RESID 137 (T): -0.898 0.001 -0.198 1.415 0.873 -0.002 RESID 138 (V): -2.186 -0.030 -1.263 0.085 1.984 -0.544 RESID 139 (S): 1.008 0.317 2.180 -0.731 -0.164 1.094 RESID 140 (D): 2.636 -0.083 1.464 0.177 -1.576 0.816 RESID 141 (A): -1.580 0.198 0.941 -0.475 0.323 -0.424 RESID 142 (A): 2.403 0.068 0.049 -1.230 -0.521 -0.001 RESID 143 (E): -0.142 -0.390 2.610 1.809 0.996 -0.274 RESID 144 (E): -7.094 -0.189 0.848 -0.301 -0.061 -1.101 RESID 145 (N): -1.325 -0.121 12.580 -1.379 3.032 -0.222 RESID 146 (P): ----- 0.239 ----- -1.574 -0.056 ----- RESID 147 (P): ----- 0.199 ----- -0.536 -2.158 ----- RESID 148 (T): -4.766 0.324 0.203 -1.647 -0.070 -0.479 RESID 149 (T): -4.006 -0.379 -0.390 -1.492 1.907 0.335 RESID 150 (A): -3.523 -0.823 ----- -0.177 -0.271 -1.339 RESID 151 (Q): -3.342 -0.222 -0.150 0.229 -1.367 0.462 RESID 152 (G): -0.536 ----- -1.229 0.571 ----- -0.094 RESID 153 (V): -3.891 -0.132 -0.119 2.121 0.169 0.037 RESID 154 (L): 0.639 0.055 1.622 0.852 0.180 0.968 RESID 155 (E): 2.542 0.044 0.409 -0.127 0.014 -0.291 RESID 156 (I): 1.917 -0.258 0.005 3.963 3.136 0.094 RESID 157 (A): -1.981 0.019 -0.720 0.064 0.031 1.047 RESID 158 (K): -0.169 0.036 0.110 -0.260 -0.761 0.418 RESID 159 (K): -0.287 -0.026 0.598 0.851 -0.993 0.041 RESID 160 (M): 1.461 -0.251 -1.034 0.767 -0.893 0.472 RESID 161 (R): 0.381 -0.097 -0.457 0.971 -0.516 0.703 RESID 162 (E): -0.428 -0.028 0.652 0.571 -0.056 -0.367 RESID 163 (K): -0.911 0.115 -1.084 0.405 -0.977 -0.146 RESID 164 (L): -2.049 -0.025 -0.074 0.148 -0.210 0.460 RESID 165 (Q): -1.036 0.422 0.988 -1.033 -1.035 0.697 RESID 166 (R): 2.437 0.182 0.693 0.445 0.073 0.379 RESID 167 (V): 0.166 0.144 1.272 -0.452 0.472 0.569 RESID 168 (H): 5.314 -0.510 -0.550 1.953 -0.484 1.134 RESID 169 (T): -2.618 -0.312 -0.397 0.103 0.386 0.012 RESID 170 (K): -0.915 0.012 0.660 -0.583 -0.691 -0.220 RESID 171 (N): 0.819 -0.148 -1.989 1.791 1.002 0.155 RESID 172 (Y): 1.035 -0.383 -0.633 -0.200 0.133 1.315 RESID 173 (C): -0.505 ----- 0.651 -2.000 12.258 1.000 RESID 174 (T): 2.172 -0.180 -0.573 1.614 0.224 0.098 RESID 175 (L): 1.372 -0.196 ----- 0.501 0.251 0.393 RESID 176 (K): 0.420 -0.245 1.184 -0.887 -1.322 0.309 RESID 177 (K): -0.689 0.254 0.192 -1.450 -0.443 -0.103 RESID 178 (K): 2.402 -0.041 -0.472 -0.845 -0.115 -0.015 RESID 179 (E): -0.394 -0.028 -0.758 -1.147 -0.177 -0.497 RESID 180 (N): 1.410 -0.056 -0.659 -1.490 -0.699 -0.057 RESID 181 (S): ----- 0.010 ----- 1.442 -0.228 -0.218 RESID 182 (T): -3.765 -0.248 1.272 -0.920 -0.415 0.229 RESID 183 (F): -1.950 -0.502 0.152 1.519 -1.479 -0.198 RESID 184 (T): 3.772 -0.350 ----- -1.331 1.369 -0.471 RESID 185 (D): 3.916 -0.349 1.768 0.185 2.999 -0.302 RESID 186 (E): ----- 0.004 ----- 3.264 -2.934 ----- RESID 189 (K): -0.285 0.045 0.332 0.546 0.783 0.878 RESID 190 (N): -3.728 0.425 -0.029 -0.444 0.353 -0.143 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 155 Average Difference: -0.016 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 165 Average Difference: 0.049 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.524 ppm Count: 145 Average Difference: -0.416 +/- 1.472 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 164 Average Difference: -0.172 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 154 Average Difference: -0.016 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 156 Average Difference: -0.156 +/- 0.537 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 25 (A): N 125.000 125.000 127.974 -2.974 RESID 25 (A): HA 4.370 4.370 4.061 0.309 RESID 25 (A): CA 52.300 52.300 53.751 -1.451 RESID 25 (A): CB 19.700 19.700 18.423 1.277 RESID 25 (A): H 8.690 8.690 8.489 0.201 RESID 26 (G): N 106.920 106.920 107.077 -0.157 RESID 26 (G): CA 44.000 44.000 45.014 -1.014 RESID 26 (G): H 7.940 7.940 8.567 -0.627 RESID 27 (L): N 119.140 119.140 122.371 -3.231 RESID 27 (L): HA 4.410 4.410 4.515 -0.105 RESID 27 (L): C 177.100 177.100 177.140 -0.040 RESID 27 (L): CA 54.400 54.400 53.827 0.573 RESID 27 (L): CB 42.100 42.100 42.697 -0.597 RESID 27 (L): H 8.210 8.210 7.703 0.507 RESID 28 (T): N 112.940 112.940 117.235 -4.295 RESID 28 (T): HA 4.650 4.650 4.236 0.414 RESID 28 (T): C 175.500 175.500 175.116 0.384 RESID 28 (T): CA 60.100 60.100 62.495 -2.396 RESID 28 (T): CB 72.600 72.600 68.566 4.034 RESID 28 (T): H 9.220 9.220 8.478 0.742 RESID 29 (G): N 108.230 108.230 114.154 -5.924 RESID 29 (G): C 174.800 174.800 173.895 0.905 RESID 29 (G): CA 46.000 46.000 45.869 0.131 RESID 29 (G): H 8.520 8.520 8.160 0.360 RESID 30 (A): HA 4.040 4.040 4.263 -0.223 RESID 30 (A): CA 54.800 54.800 52.460 2.340 RESID 30 (A): CB 18.200 18.200 19.107 -0.907 RESID 31 (T): N 116.970 116.970 118.141 -1.171 RESID 31 (T): HA 3.740 3.740 3.824 -0.084 RESID 31 (T): C 175.300 175.300 176.105 -0.805 RESID 31 (T): CA 67.000 67.000 67.540 -0.540 RESID 31 (T): CB 68.700 68.700 68.616 0.084 RESID 31 (T): H 8.110 8.110 7.997 0.113 RESID 32 (K): N 120.540 120.540 120.091 0.449 RESID 32 (K): HA 3.590 3.590 3.993 -0.403 RESID 32 (K): C 176.900 176.900 178.167 -1.267 RESID 32 (K): CA 59.800 59.800 59.158 0.642 RESID 32 (K): CB 32.400 32.400 31.459 0.941 RESID 32 (K): H 6.860 6.860 8.101 -1.241 RESID 33 (I): N 115.940 115.940 120.451 -4.511 RESID 33 (I): HA 3.710 3.710 3.771 -0.061 RESID 33 (I): C 179.000 179.000 178.190 0.810 RESID 33 (I): CA 64.000 64.000 65.314 -1.314 RESID 33 (I): CB 38.000 38.000 37.740 0.260 RESID 33 (I): H 7.380 7.380 8.779 -1.399 RESID 34 (R): N 118.350 118.350 119.917 -1.567 RESID 34 (R): HA 4.040 4.040 4.059 -0.019 RESID 34 (R): C 180.000 180.000 178.562 1.438 RESID 34 (R): CA 59.400 59.400 59.038 0.362 RESID 34 (R): CB 30.300 30.300 29.623 0.677 RESID 34 (R): H 8.250 8.250 7.556 0.694 RESID 35 (L): N 117.420 117.420 120.094 -2.674 RESID 35 (L): HA 4.170 4.170 4.056 0.114 RESID 35 (L): C 179.000 179.000 179.086 -0.086 RESID 35 (L): CA 58.000 58.000 58.803 -0.803 RESID 35 (L): CB 40.800 40.800 41.558 -0.758 RESID 35 (L): H 8.340 8.340 7.728 0.612 RESID 36 (E): N 117.890 117.890 119.761 -1.871 RESID 36 (E): HA 4.020 4.020 3.941 0.079 RESID 36 (E): C 180.100 180.100 179.143 0.957 RESID 36 (E): CA 60.200 60.200 60.048 0.152 RESID 36 (E): CB 28.300 28.300 29.568 -1.268 RESID 36 (E): H 8.610 8.610 8.888 -0.278 RESID 37 (R): N 121.100 121.100 118.131 2.969 RESID 37 (R): HA 4.240 4.240 4.114 0.126 RESID 37 (R): C 178.100 178.100 179.146 -1.046 RESID 37 (R): CA 58.500 58.500 58.617 -0.117 RESID 37 (R): CB 30.200 30.200 30.015 0.185 RESID 37 (R): H 7.980 7.980 8.308 -0.328 RESID 38 (S): N 115.420 115.420 116.235 -0.815 RESID 38 (S): HA 4.380 4.380 4.565 -0.185 RESID 38 (S): C 177.300 177.300 176.378 0.922 RESID 38 (S): CA 62.200 62.200 61.357 0.843 RESID 38 (S): CB 63.200 63.200 63.086 0.114 RESID 38 (S): H 8.230 8.230 8.763 -0.533 RESID 39 (A): N 123.970 123.970 124.222 -0.252 RESID 39 (A): HA 3.630 3.630 3.890 -0.260 RESID 39 (A): C 179.500 179.500 179.781 -0.281 RESID 39 (A): CA 54.700 54.700 54.841 -0.141 RESID 39 (A): CB 18.000 18.000 18.282 -0.281 RESID 39 (A): H 8.280 8.280 8.657 -0.377 RESID 40 (K): N 121.690 121.690 119.292 2.398 RESID 40 (K): HA 4.090 4.090 3.927 0.163 RESID 40 (K): C 178.000 178.000 178.424 -0.424 RESID 40 (K): CA 58.400 58.400 59.776 -1.377 RESID 40 (K): CB 31.800 31.800 32.106 -0.306 RESID 40 (K): H 7.930 7.930 7.855 0.075 RESID 41 (D): N 118.730 118.730 119.144 -0.414 RESID 41 (D): HA 4.360 4.360 4.384 -0.024 RESID 41 (D): C 179.900 179.900 178.783 1.117 RESID 41 (D): CA 57.700 57.700 56.907 0.792 RESID 41 (D): CB 39.600 39.600 40.109 -0.509 RESID 41 (D): H 8.320 8.320 7.811 0.509 RESID 42 (I): N 118.180 118.180 119.775 -1.595 RESID 42 (I): HA 3.690 3.690 3.728 -0.038 RESID 42 (I): C 177.400 177.400 177.656 -0.256 RESID 42 (I): CA 65.200 65.200 65.554 -0.354 RESID 42 (I): CB 37.900 37.900 37.540 0.360 RESID 42 (I): H 7.420 7.420 8.087 -0.667 RESID 43 (T): N 113.360 113.360 112.146 1.214 RESID 43 (T): HA 3.770 3.770 4.010 -0.240 RESID 43 (T): C 177.800 177.800 176.531 1.269 RESID 43 (T): CA 66.400 66.400 65.219 1.181 RESID 43 (T): CB 67.400 67.400 68.076 -0.676 RESID 43 (T): H 7.610 7.610 7.446 0.164 RESID 44 (D): N 123.650 123.650 122.221 1.429 RESID 44 (D): HA 4.410 4.410 4.372 0.038 RESID 44 (D): C 179.200 179.200 178.109 1.091 RESID 44 (D): CA 57.200 57.200 57.547 -0.347 RESID 44 (D): CB 39.600 39.600 40.615 -1.015 RESID 44 (D): H 9.260 9.260 8.666 0.594 RESID 45 (E): N 123.560 123.560 118.611 4.949 RESID 45 (E): HA 4.370 4.370 4.119 0.251 RESID 45 (E): C 178.500 178.500 179.321 -0.821 RESID 45 (E): CA 58.200 58.200 58.873 -0.673 RESID 45 (E): CB 29.200 29.200 29.717 -0.517 RESID 45 (E): H 7.750 7.750 7.682 0.068 RESID 46 (I): N 119.940 119.940 115.346 4.594 RESID 46 (I): HA 3.620 3.620 3.780 -0.160 RESID 46 (I): C 177.600 177.600 177.563 0.037 RESID 46 (I): CA 65.600 65.600 64.237 1.363 RESID 46 (I): CB 37.000 37.000 37.465 -0.465 RESID 46 (I): H 8.360 8.360 7.214 1.146 RESID 47 (D): N 120.730 120.730 121.576 -0.846 RESID 47 (D): HA 4.400 4.400 4.327 0.073 RESID 47 (D): C 178.900 178.900 178.214 0.686 RESID 47 (D): CA 57.500 57.500 57.451 0.049 RESID 47 (D): CB 39.900 39.900 40.048 -0.148 RESID 47 (D): H 8.280 8.280 8.244 0.036 RESID 48 (A): N 123.870 123.870 121.195 2.675 RESID 48 (A): HA 4.120 4.120 4.025 0.095 RESID 48 (A): C 180.400 180.400 179.242 1.158 RESID 48 (A): CA 55.500 55.500 54.895 0.605 RESID 48 (A): CB 17.800 17.800 18.370 -0.570 RESID 48 (A): H 7.880 7.880 7.485 0.395 RESID 49 (I): N 121.970 121.970 117.744 4.226 RESID 49 (I): HA 3.730 3.730 3.713 0.017 RESID 49 (I): C 178.400 178.400 177.859 0.541 RESID 49 (I): CA 65.900 65.900 64.943 0.957 RESID 49 (I): CB 37.500 37.500 37.686 -0.186 RESID 49 (I): H 8.710 8.710 7.518 1.192 RESID 50 (K): N 119.820 119.820 120.110 -0.290 RESID 50 (K): HA 3.880 3.880 3.367 0.513 RESID 50 (K): C 179.900 179.900 178.985 0.915 RESID 50 (K): CA 60.400 60.400 59.491 0.909 RESID 50 (K): CB 31.900 31.900 31.828 0.072 RESID 50 (K): H 8.540 8.540 7.630 0.910 RESID 51 (K): N 121.960 121.960 118.747 3.213 RESID 51 (K): HA 4.090 4.090 3.953 0.137 RESID 51 (K): C 179.200 179.200 179.090 0.110 RESID 51 (K): CA 59.300 59.300 59.249 0.051 RESID 51 (K): CB 31.400 31.400 32.311 -0.911 RESID 51 (K): H 8.070 8.070 7.561 0.509 RESID 52 (D): N 121.710 121.710 119.774 1.936 RESID 52 (D): HA 4.470 4.470 4.430 0.040 RESID 52 (D): C 178.500 178.500 178.778 -0.278 RESID 52 (D): CA 57.000 57.000 56.791 0.209 RESID 52 (D): CB 41.000 41.000 40.394 0.606 RESID 52 (D): H 8.340 8.340 7.899 0.441 RESID 53 (A): N 121.990 121.990 121.799 0.191 RESID 53 (A): HA 3.340 3.340 3.793 -0.453 RESID 53 (A): C 179.500 179.500 179.363 0.137 RESID 53 (A): CA 55.100 55.100 54.710 0.390 RESID 53 (A): CB 18.100 18.100 18.080 0.020 RESID 53 (A): H 8.800 8.800 8.359 0.441 RESID 54 (A): N 119.970 119.970 120.229 -0.259 RESID 54 (A): HA 4.150 4.150 4.062 0.088 RESID 54 (A): C 181.600 181.600 178.720 2.880 RESID 54 (A): CA 54.700 54.700 54.086 0.614 RESID 54 (A): CB 17.800 17.800 18.159 -0.359 RESID 54 (A): H 7.730 7.730 7.242 0.488 RESID 55 (L): N 119.660 119.660 116.796 2.864 RESID 55 (L): HA 4.140 4.140 4.055 0.085 RESID 55 (L): C 179.100 179.100 177.412 1.688 RESID 55 (L): CA 57.000 57.000 56.251 0.749 RESID 55 (L): CB 41.900 41.900 41.872 0.028 RESID 55 (L): H 7.660 7.660 7.286 0.374 RESID 56 (K): N 117.160 117.160 117.522 -0.362 RESID 56 (K): HA 4.210 4.210 4.423 -0.213 RESID 56 (K): C 176.600 176.600 175.810 0.790 RESID 56 (K): CA 56.100 56.100 54.817 1.283 RESID 56 (K): CB 33.200 33.200 34.630 -1.430 RESID 56 (K): H 7.610 7.610 7.323 0.287 RESID 57 (G): N 108.680 108.680 111.077 -2.397 RESID 57 (G): C 174.400 174.400 174.138 0.262 RESID 57 (G): CA 46.200 46.200 45.583 0.617 RESID 57 (G): H 7.710 7.710 8.552 -0.842 RESID 58 (V): N 121.000 121.000 120.997 0.003 RESID 58 (V): HA 3.900 3.900 4.428 -0.528 RESID 58 (V): C 174.200 174.200 175.544 -1.344 RESID 58 (V): CA 61.500 61.500 59.008 2.492 RESID 58 (V): CB 32.800 32.800 35.218 -2.418 RESID 58 (V): H 7.990 7.990 7.653 0.337 RESID 59 (N): N 124.960 124.960 120.478 4.482 RESID 59 (N): HA 4.670 4.670 4.692 -0.022 RESID 59 (N): C 175.700 175.700 174.555 1.145 RESID 59 (N): CA 51.600 51.600 52.431 -0.831 RESID 59 (N): CB 39.100 39.100 37.050 2.050 RESID 59 (N): H 8.460 8.460 8.496 -0.036 RESID 60 (F): N 124.460 124.460 122.172 2.288 RESID 60 (F): HA 4.140 4.140 4.138 0.002 RESID 60 (F): C 177.000 177.000 175.360 1.640 RESID 60 (F): CA 60.400 60.400 60.587 -0.187 RESID 60 (F): CB 39.200 39.200 39.727 -0.527 RESID 60 (F): H 8.780 8.780 7.939 0.841 RESID 61 (D): N 119.270 119.270 117.730 1.540 RESID 61 (D): HA 4.490 4.490 4.743 -0.253 RESID 61 (D): C 177.000 177.000 174.664 2.336 RESID 61 (D): CA 55.500 55.500 53.278 2.222 RESID 61 (D): CB 40.000 40.000 38.985 1.015 RESID 61 (D): H 8.400 8.400 8.482 -0.082 RESID 62 (A): N 122.020 122.020 122.640 -0.620 RESID 62 (A): HA 4.200 4.200 4.595 -0.395 RESID 62 (A): C 178.300 178.300 176.924 1.376 RESID 62 (A): CA 52.900 52.900 52.138 0.762 RESID 62 (A): CB 18.500 18.500 19.764 -1.264 RESID 62 (A): H 7.740 7.740 7.232 0.508 RESID 63 (F): N 116.940 116.940 117.852 -0.912 RESID 63 (F): HA 4.380 4.380 4.164 0.216 RESID 63 (F): C 176.100 176.100 175.554 0.546 RESID 63 (F): CA 58.300 58.300 57.907 0.393 RESID 63 (F): CB 38.800 38.800 36.299 2.501 RESID 63 (F): H 7.730 7.730 8.029 -0.299 RESID 64 (K): N 119.840 119.840 120.062 -0.222 RESID 64 (K): HA 4.220 4.220 4.175 0.045 RESID 64 (K): C 176.100 176.100 175.630 0.470 RESID 64 (K): CA 56.600 56.600 57.481 -0.881 RESID 64 (K): CB 32.900 32.900 32.480 0.420 RESID 64 (K): H 7.650 7.650 8.236 -0.586 RESID 65 (D): N 120.770 120.770 117.546 3.224 RESID 65 (D): HA 4.570 4.570 4.645 -0.075 RESID 65 (D): C 176.100 176.100 174.469 1.631 RESID 65 (D): CA 54.200 54.200 53.263 0.937 RESID 65 (D): CB 40.900 40.900 42.752 -1.852 RESID 65 (D): H 8.030 8.030 7.755 0.275 RESID 66 (K): N 122.070 122.070 121.641 0.429 RESID 66 (K): HA 4.280 4.280 4.337 -0.057 RESID 66 (K): C 176.800 176.800 176.225 0.575 RESID 66 (K): CA 56.500 56.500 56.559 -0.059 RESID 66 (K): CB 32.800 32.800 32.948 -0.148 RESID 66 (K): H 8.180 8.180 8.366 -0.186 RESID 67 (K): N 122.170 122.170 123.214 -1.044 RESID 67 (K): HA 4.350 4.350 4.494 -0.144 RESID 67 (K): C 177.000 177.000 176.954 0.046 RESID 67 (K): CA 56.600 56.600 56.158 0.442 RESID 67 (K): CB 32.800 32.800 33.071 -0.271 RESID 67 (K): H 8.460 8.460 8.576 -0.116 RESID 68 (T): N 114.390 114.390 112.695 1.695 RESID 68 (T): HA 4.330 4.330 4.054 0.276 RESID 68 (T): C 175.200 175.200 174.153 1.047 RESID 68 (T): CA 62.000 62.000 63.313 -1.313 RESID 68 (T): CB 69.900 69.900 68.995 0.905 RESID 68 (T): H 8.120 8.120 8.396 -0.276 RESID 69 (G): N 111.200 111.200 106.990 4.210 RESID 69 (G): CA 45.200 45.200 44.735 0.465 RESID 69 (G): H 8.450 8.450 7.549 0.901 RESID 70 (S): CA 58.400 58.400 58.668 -0.268 RESID 70 (S): CB 64.000 64.000 62.825 1.175 RESID 71 (G): N 111.200 111.200 110.930 0.270 RESID 71 (G): CA 45.000 45.000 45.651 -0.651 RESID 71 (G): H 8.580 8.580 8.987 -0.407 RESID 72 (V): N 118.910 118.910 116.406 2.504 RESID 72 (V): HA 4.130 4.130 4.246 -0.116 RESID 72 (V): C 176.100 176.100 176.255 -0.155 RESID 72 (V): CA 62.100 62.100 61.908 0.192 RESID 72 (V): CB 32.500 32.500 33.556 -1.056 RESID 72 (V): H 7.860 7.860 7.255 0.605 RESID 73 (S): N 118.500 118.500 116.397 2.103 RESID 73 (S): C 176.100 176.100 175.306 0.794 RESID 73 (S): CA 58.300 58.300 60.720 -2.420 RESID 73 (S): CB 63.800 63.800 63.561 0.239 RESID 73 (S): H 8.300 8.300 7.915 0.385 RESID 74 (E): N 122.560 122.560 118.973 3.587 RESID 74 (E): HA 4.270 4.270 4.458 -0.188 RESID 74 (E): CA 55.700 55.700 55.615 0.085 RESID 74 (E): CB 30.500 30.500 32.125 -1.625 RESID 74 (E): H 8.360 8.360 7.801 0.559 RESID 75 (N): N 122.830 122.830 118.341 4.489 RESID 75 (N): HA 4.820 4.820 4.995 -0.175 RESID 75 (N): C 174.800 174.800 174.495 0.305 RESID 75 (N): CA 51.400 51.400 51.555 -0.155 RESID 75 (N): CB 39.200 39.200 38.276 0.924 RESID 75 (N): H 8.450 8.450 8.403 0.047 RESID 76 (P): HA 4.180 4.180 4.485 -0.305 RESID 76 (P): CA 65.200 65.200 64.132 1.068 RESID 76 (P): CB 32.000 32.000 32.080 -0.080 RESID 77 (F): N 118.060 118.060 120.835 -2.775 RESID 77 (F): HA 4.270 4.270 4.298 -0.028 RESID 77 (F): C 177.500 177.500 177.173 0.327 RESID 77 (F): CA 61.500 61.500 61.866 -0.366 RESID 77 (F): CB 39.400 39.400 39.337 0.063 RESID 77 (F): H 8.430 8.430 8.134 0.296 RESID 78 (I): N 119.350 119.350 118.369 0.981 RESID 78 (I): HA 3.500 3.500 3.912 -0.412 RESID 78 (I): C 177.400 177.400 177.784 -0.384 RESID 78 (I): CA 63.500 63.500 64.408 -0.908 RESID 78 (I): CB 37.000 37.000 37.710 -0.710 RESID 78 (I): H 7.540 7.540 7.902 -0.362 RESID 79 (L): N 118.450 118.450 119.990 -1.540 RESID 79 (L): HA 4.150 4.150 4.060 0.090 RESID 79 (L): C 179.200 179.200 178.929 0.271 RESID 79 (L): CA 57.800 57.800 58.122 -0.322 RESID 79 (L): CB 41.100 41.100 41.389 -0.289 RESID 79 (L): H 7.260 7.260 7.546 -0.286 RESID 80 (E): N 117.980 117.980 118.231 -0.251 RESID 80 (E): HA 3.650 3.650 3.950 -0.300 RESID 80 (E): C 178.700 178.700 178.820 -0.120 RESID 80 (E): CA 59.300 59.300 58.941 0.359 RESID 80 (E): CB 29.500 29.500 29.227 0.274 RESID 80 (E): H 7.890 7.890 8.046 -0.156 RESID 81 (A): N 122.040 122.040 121.794 0.246 RESID 81 (A): HA 3.800 3.800 3.959 -0.159 RESID 81 (A): C 179.500 179.500 179.089 0.411 RESID 81 (A): CA 55.200 55.200 55.153 0.047 RESID 81 (A): CB 18.800 18.800 18.300 0.500 RESID 81 (A): H 8.400 8.400 7.871 0.529 RESID 82 (K): N 116.000 116.000 117.700 -1.700 RESID 82 (K): HA 3.850 3.850 4.108 -0.258 RESID 82 (K): C 180.300 180.300 178.427 1.873 RESID 82 (K): CA 61.100 61.100 59.046 2.054 RESID 82 (K): CB 32.200 32.200 32.173 0.027 RESID 82 (K): H 8.000 8.000 7.569 0.431 RESID 83 (V): N 122.920 122.920 118.394 4.526 RESID 83 (V): HA 3.330 3.330 3.699 -0.369 RESID 83 (V): C 178.300 178.300 178.228 0.072 RESID 83 (V): CA 67.900 67.900 65.889 2.011 RESID 83 (V): CB 31.200 31.200 31.236 -0.036 RESID 83 (V): H 8.110 8.110 7.198 0.912 RESID 84 (R): N 121.770 121.770 120.626 1.144 RESID 84 (R): C 179.500 179.500 178.362 1.138 RESID 84 (R): CA 59.200 59.200 59.259 -0.059 RESID 84 (R): CB 30.800 30.800 30.022 0.778 RESID 84 (R): H 8.710 8.710 7.462 1.248 RESID 85 (A): N 119.450 119.450 119.050 0.400 RESID 85 (A): HA 3.890 3.890 4.072 -0.182 RESID 85 (A): C 179.500 179.500 178.861 0.639 RESID 85 (A): CA 55.000 55.000 55.226 -0.226 RESID 85 (A): CB 19.000 19.000 18.331 0.669 RESID 85 (A): H 8.700 8.700 7.780 0.920 RESID 86 (T): N 106.650 106.650 110.154 -3.504 RESID 86 (T): HA 3.970 3.970 4.168 -0.198 RESID 86 (T): C 177.700 177.700 176.491 1.209 RESID 86 (T): CA 66.000 66.000 65.734 0.266 RESID 86 (T): CB 68.200 68.200 68.169 0.030 RESID 86 (T): H 8.150 8.150 7.733 0.417 RESID 87 (T): N 120.430 120.430 119.781 0.649 RESID 87 (T): HA 4.050 4.050 4.052 -0.002 RESID 87 (T): C 176.800 176.800 176.566 0.234 RESID 87 (T): CA 67.300 67.300 67.670 -0.370 RESID 87 (T): CB 68.600 68.600 68.334 0.266 RESID 87 (T): H 7.920 7.920 7.324 0.596 RESID 88 (V): N 119.230 119.230 118.946 0.284 RESID 88 (V): HA 3.980 3.980 3.855 0.125 RESID 88 (V): C 178.500 178.500 177.429 1.071 RESID 88 (V): CA 65.600 65.600 65.682 -0.082 RESID 88 (V): CB 31.700 31.700 30.761 0.939 RESID 88 (V): H 7.380 7.380 7.355 0.025 RESID 89 (A): N 124.260 124.260 122.139 2.121 RESID 89 (A): HA 4.250 4.250 3.931 0.319 RESID 89 (A): C 179.900 179.900 179.382 0.518 RESID 89 (A): CA 54.900 54.900 55.377 -0.477 RESID 89 (A): CB 19.500 19.500 17.937 1.563 RESID 89 (A): H 8.390 8.390 7.779 0.611 RESID 90 (E): N 120.180 120.180 118.453 1.727 RESID 90 (E): HA 3.720 3.720 3.985 -0.265 RESID 90 (E): C 177.600 177.600 178.960 -1.360 RESID 90 (E): CA 59.900 59.900 59.693 0.207 RESID 90 (E): CB 28.300 28.300 29.501 -1.201 RESID 90 (E): H 8.520 8.520 8.457 0.063 RESID 91 (K): N 116.340 116.340 118.424 -2.084 RESID 91 (K): HA 3.960 3.960 4.001 -0.041 RESID 91 (K): C 179.200 179.200 179.167 0.033 RESID 91 (K): CA 59.800 59.800 59.081 0.719 RESID 91 (K): CB 32.000 32.000 32.273 -0.273 RESID 91 (K): H 7.210 7.210 7.385 -0.175 RESID 92 (F): N 120.990 120.990 121.071 -0.081 RESID 92 (F): HA 4.510 4.510 4.197 0.313 RESID 92 (F): C 175.100 175.100 177.034 -1.934 RESID 92 (F): CA 59.800 59.800 61.285 -1.485 RESID 92 (F): CB 39.200 39.200 39.358 -0.158 RESID 92 (F): H 7.180 7.180 7.831 -0.651 RESID 93 (V): N 120.330 120.330 118.333 1.997 RESID 93 (V): HA 3.090 3.090 3.491 -0.401 RESID 93 (V): C 177.500 177.500 178.007 -0.507 RESID 93 (V): CA 66.900 66.900 65.985 0.915 RESID 93 (V): CB 31.400 31.400 30.649 0.751 RESID 93 (V): H 7.930 7.930 7.911 0.019 RESID 94 (I): N 120.410 120.410 119.758 0.652 RESID 94 (I): HA 3.830 3.830 3.728 0.102 RESID 94 (I): C 177.700 177.700 178.647 -0.947 RESID 94 (I): CA 65.000 65.000 64.498 0.502 RESID 94 (I): CB 37.300 37.300 37.323 -0.023 RESID 94 (I): H 8.180 8.180 7.636 0.544 RESID 95 (A): N 122.440 122.440 123.154 -0.714 RESID 95 (A): HA 3.960 3.960 3.945 0.015 RESID 95 (A): C 179.600 179.600 179.376 0.224 RESID 95 (A): CA 55.900 55.900 54.934 0.967 RESID 95 (A): CB 17.200 17.200 17.596 -0.396 RESID 95 (A): H 7.340 7.340 7.464 -0.124 RESID 96 (I): N 119.330 119.330 117.023 2.307 RESID 96 (I): HA 3.440 3.440 3.553 -0.113 RESID 96 (I): C 177.400 177.400 177.753 -0.353 RESID 96 (I): CA 62.800 62.800 62.995 -0.195 RESID 96 (I): CB 34.400 34.400 36.178 -1.778 RESID 96 (I): H 7.820 7.820 7.366 0.454 RESID 97 (E): N 118.440 118.440 118.889 -0.449 RESID 97 (E): HA 3.690 3.690 3.875 -0.185 RESID 97 (E): C 180.500 180.500 178.817 1.683 RESID 97 (E): CA 59.700 59.700 59.681 0.019 RESID 97 (E): CB 29.700 29.700 29.204 0.496 RESID 97 (E): H 8.380 8.380 7.748 0.632 RESID 98 (E): N 120.470 120.470 118.902 1.568 RESID 98 (E): HA 3.940 3.940 3.995 -0.055 RESID 98 (E): C 180.600 180.600 178.919 1.681 RESID 98 (E): CA 59.700 59.700 59.321 0.380 RESID 98 (E): CB 30.200 30.200 29.389 0.811 RESID 98 (E): H 8.800 8.800 7.437 1.363 RESID 99 (E): N 119.230 119.230 118.790 0.440 RESID 99 (E): HA 4.140 4.140 4.047 0.093 RESID 99 (E): C 178.900 178.900 178.800 0.100 RESID 99 (E): CA 58.600 58.600 58.789 -0.189 RESID 99 (E): CB 29.300 29.300 29.052 0.248 RESID 99 (E): H 8.840 8.840 7.635 1.205 RESID 100 (A): N 121.950 121.950 122.242 -0.292 RESID 100 (A): HA 4.000 4.000 3.959 0.041 RESID 100 (A): C 179.000 179.000 179.489 -0.489 RESID 100 (A): CA 56.300 56.300 55.255 1.045 RESID 100 (A): CB 16.800 16.800 18.062 -1.262 RESID 100 (A): H 9.400 9.400 7.748 1.652 RESID 101 (T): N 111.820 111.820 113.718 -1.898 RESID 101 (T): HA 3.750 3.750 4.035 -0.285 RESID 101 (T): CA 67.500 67.500 65.692 1.808 RESID 101 (T): CB 68.600 68.600 68.637 -0.037 RESID 101 (T): H 7.770 7.770 7.576 0.194 RESID 102 (K): N 122.940 122.940 121.987 0.953 RESID 102 (K): HA 4.090 4.090 4.150 -0.060 RESID 102 (K): CA 59.200 59.200 58.166 1.034 RESID 102 (K): CB 32.500 32.500 31.958 0.542 RESID 102 (K): H 7.870 7.870 7.544 0.326 RESID 103 (L): N 117.690 117.690 117.546 0.144 RESID 103 (L): HA 4.490 4.490 4.154 0.336 RESID 103 (L): C 178.140 178.140 176.294 1.846 RESID 103 (L): CA 54.000 54.000 55.407 -1.407 RESID 103 (L): CB 43.100 43.100 41.630 1.470 RESID 103 (L): H 7.550 7.550 8.210 -0.660 RESID 104 (K): N 122.210 122.210 119.282 2.928 RESID 104 (K): HA 3.930 3.930 4.061 -0.131 RESID 104 (K): C 178.000 178.000 176.139 1.861 RESID 104 (K): CA 61.300 61.300 57.488 3.812 RESID 104 (K): CB 32.800 32.800 32.715 0.085 RESID 104 (K): H 7.500 7.500 7.271 0.229 RESID 105 (E): N 114.920 114.920 118.130 -3.210 RESID 105 (E): HA 4.560 4.560 4.094 0.466 RESID 105 (E): C 177.900 177.900 175.818 2.082 RESID 105 (E): CA 57.660 57.660 57.964 -0.304 RESID 105 (E): CB 30.400 30.400 28.197 2.203 RESID 105 (E): H 8.780 8.780 8.975 -0.195 RESID 106 (T): N 107.260 107.260 110.902 -3.642 RESID 106 (T): HA 4.550 4.550 4.408 0.142 RESID 106 (T): C 176.300 176.300 174.841 1.459 RESID 106 (T): CA 61.900 61.900 62.466 -0.566 RESID 106 (T): CB 70.400 70.400 68.757 1.643 RESID 106 (T): H 7.570 7.570 8.190 -0.620 RESID 107 (G): N 112.110 112.110 110.642 1.468 RESID 107 (G): C 172.800 172.800 173.518 -0.718 RESID 107 (G): CA 45.400 45.400 45.287 0.113 RESID 107 (G): H 9.000 9.000 8.066 0.934 RESID 108 (S): N 119.030 119.030 113.271 5.759 RESID 108 (S): CA 56.300 56.300 58.941 -2.641 RESID 108 (S): CB 66.300 66.300 62.667 3.632 RESID 108 (S): H 8.950 8.950 8.247 0.703 RESID 109 (S): HA 4.480 4.480 3.947 0.533 RESID 109 (S): C 177.000 177.000 176.167 0.833 RESID 109 (S): CA 61.600 61.600 58.111 3.489 RESID 109 (S): CB 62.900 62.900 63.623 -0.723 RESID 110 (G): N 108.100 108.100 111.059 -2.959 RESID 110 (G): C 177.100 177.100 176.129 0.971 RESID 110 (G): CA 46.200 46.200 46.922 -0.722 RESID 110 (G): H 8.480 8.480 8.102 0.378 RESID 111 (E): N 123.040 123.040 121.030 2.010 RESID 111 (E): HA 3.690 3.690 4.191 -0.501 RESID 111 (E): C 177.700 177.700 179.139 -1.439 RESID 111 (E): CA 59.500 59.500 58.721 0.779 RESID 111 (E): CB 28.700 28.700 29.177 -0.477 RESID 111 (E): H 7.560 7.560 8.554 -0.994 RESID 112 (F): N 118.270 118.270 118.194 0.076 RESID 112 (F): HA 4.420 4.420 4.342 0.078 RESID 112 (F): C 178.600 178.600 177.821 0.779 RESID 112 (F): CA 61.100 61.100 60.790 0.310 RESID 112 (F): CB 37.900 37.900 38.368 -0.468 RESID 112 (F): H 7.200 7.200 8.368 -1.168 RESID 113 (S): N 115.980 115.980 115.415 0.565 RESID 113 (S): HA 4.290 4.290 4.212 0.078 RESID 113 (S): C 178.600 178.600 176.623 1.977 RESID 113 (S): CA 62.700 62.700 61.712 0.988 RESID 113 (S): CB 62.800 62.800 62.626 0.174 RESID 113 (S): H 8.830 8.830 8.027 0.803 RESID 114 (A): N 123.130 123.130 123.171 -0.041 RESID 114 (A): HA 4.380 4.380 4.144 0.236 RESID 114 (A): C 181.300 181.300 179.454 1.846 RESID 114 (A): CA 54.700 54.700 54.718 -0.018 RESID 114 (A): CB 18.400 18.400 18.292 0.108 RESID 114 (A): H 7.580 7.580 7.601 -0.021 RESID 115 (M): N 118.700 118.700 118.904 -0.204 RESID 115 (M): HA 3.980 3.980 4.234 -0.254 RESID 115 (M): C 178.000 178.000 177.786 0.214 RESID 115 (M): CA 61.000 61.000 57.611 3.389 RESID 115 (M): CB 31.400 31.400 32.583 -1.183 RESID 115 (M): H 7.880 7.880 7.723 0.157 RESID 116 (Y): N 119.200 119.200 120.591 -1.391 RESID 116 (Y): HA 4.280 4.280 4.073 0.207 RESID 116 (Y): C 176.300 176.300 177.500 -1.200 RESID 116 (Y): CA 62.100 62.100 61.849 0.251 RESID 116 (Y): CB 38.300 38.300 38.508 -0.208 RESID 116 (Y): H 7.870 7.870 8.762 -0.892 RESID 117 (D): N 120.210 120.210 119.068 1.142 RESID 117 (D): HA 4.190 4.190 4.446 -0.256 RESID 117 (D): C 179.000 179.000 178.307 0.693 RESID 117 (D): CA 57.700 57.700 56.880 0.820 RESID 117 (D): CB 40.000 40.000 40.471 -0.471 RESID 117 (D): H 8.720 8.720 8.484 0.236 RESID 118 (L): N 118.420 118.420 120.199 -1.779 RESID 118 (L): HA 4.210 4.210 4.143 0.067 RESID 118 (L): C 178.600 178.600 178.710 -0.110 RESID 118 (L): CA 57.700 57.700 57.941 -0.241 RESID 118 (L): CB 43.100 43.100 41.411 1.689 RESID 118 (L): H 7.510 7.510 7.308 0.202 RESID 119 (M): N 118.470 118.470 119.290 -0.820 RESID 119 (M): HA 3.990 3.990 4.150 -0.160 RESID 119 (M): C 177.500 177.500 178.418 -0.918 RESID 119 (M): CA 60.500 60.500 57.784 2.716 RESID 119 (M): CB 33.900 33.900 31.793 2.107 RESID 119 (M): H 7.820 7.820 7.858 -0.038 RESID 120 (F): N 119.580 119.580 119.808 -0.228 RESID 120 (F): HA 3.810 3.810 4.020 -0.210 RESID 120 (F): C 178.800 178.800 176.891 1.909 RESID 120 (F): CA 61.800 61.800 61.681 0.119 RESID 120 (F): CB 39.200 39.200 39.271 -0.071 RESID 120 (F): H 8.940 8.940 7.624 1.316 RESID 121 (E): N 119.940 119.940 118.577 1.363 RESID 121 (E): HA 3.880 3.880 4.031 -0.151 RESID 121 (E): C 180.800 180.800 178.869 1.931 RESID 121 (E): CA 59.800 59.800 59.325 0.475 RESID 121 (E): CB 29.200 29.200 29.476 -0.276 RESID 121 (E): H 8.690 8.690 7.998 0.692 RESID 122 (V): N 115.350 115.350 114.009 1.341 RESID 122 (V): HA 3.740 3.740 3.799 -0.059 RESID 122 (V): C 176.500 176.500 177.539 -1.039 RESID 122 (V): CA 64.500 64.500 64.522 -0.022 RESID 122 (V): CB 31.300 31.300 31.080 0.220 RESID 122 (V): H 8.210 8.210 7.809 0.401 RESID 123 (S): N 115.450 115.450 115.790 -0.340 RESID 123 (S): HA 4.270 4.270 4.043 0.227 RESID 123 (S): C 174.700 174.700 176.141 -1.441 RESID 123 (S): CA 62.000 62.000 60.984 1.016 RESID 123 (S): H 7.520 7.520 7.561 -0.041 RESID 124 (K): N 120.310 120.310 121.317 -1.007 RESID 124 (K): HA 3.970 3.970 3.978 -0.008 RESID 124 (K): C 176.600 176.600 175.606 0.994 RESID 124 (K): CA 61.100 61.100 61.299 -0.199 RESID 124 (K): CB 28.500 28.500 30.636 -2.136 RESID 124 (K): H 6.930 6.930 7.264 -0.334 RESID 125 (P): HA 4.260 4.260 4.121 0.139 RESID 125 (P): CA 65.200 65.200 65.830 -0.630 RESID 125 (P): CB 30.600 30.600 31.122 -0.522 RESID 126 (L): N 116.020 116.020 115.424 0.596 RESID 126 (L): HA 3.880 3.880 4.083 -0.203 RESID 126 (L): C 177.900 177.900 178.927 -1.027 RESID 126 (L): CA 57.700 57.700 57.717 -0.017 RESID 126 (L): CB 41.800 41.800 41.270 0.530 RESID 126 (L): H 6.520 6.520 7.279 -0.759 RESID 127 (Q): N 120.500 120.500 118.832 1.668 RESID 127 (Q): C 180.600 180.600 177.862 2.738 RESID 127 (Q): CA 58.300 58.300 58.108 0.192 RESID 127 (Q): CB 29.000 29.000 28.395 0.605 RESID 127 (Q): H 8.160 8.160 8.008 0.152 RESID 128 (K): N 120.000 120.000 116.240 3.760 RESID 128 (K): HA 4.050 4.050 4.037 0.013 RESID 128 (K): C 177.100 177.100 177.301 -0.201 RESID 128 (K): CA 58.500 58.500 57.991 0.509 RESID 128 (K): CB 31.400 31.400 32.459 -1.060 RESID 128 (K): H 7.810 7.810 7.580 0.230 RESID 129 (L): N 118.530 118.530 117.075 1.455 RESID 129 (L): HA 3.970 3.970 4.268 -0.298 RESID 129 (L): C 175.200 175.200 176.333 -1.133 RESID 129 (L): CA 54.500 54.500 55.629 -1.129 RESID 129 (L): CB 42.400 42.400 43.807 -1.407 RESID 129 (L): H 7.220 7.220 7.315 -0.095 RESID 130 (G): N 101.490 101.490 103.154 -1.664 RESID 130 (G): C 174.800 174.800 171.803 2.997 RESID 130 (G): CA 45.100 45.100 44.600 0.500 RESID 130 (G): H 7.560 7.560 8.063 -0.503 RESID 131 (I): N 121.340 121.340 116.910 4.430 RESID 131 (I): HA 4.150 4.150 3.754 0.396 RESID 131 (I): C 174.300 174.300 174.839 -0.539 RESID 131 (I): CA 60.400 60.400 63.105 -2.705 RESID 131 (I): CB 35.200 35.200 37.883 -2.683 RESID 131 (I): H 7.290 7.290 8.238 -0.948 RESID 132 (Q): N 125.650 125.650 120.321 5.329 RESID 132 (Q): HA 4.010 4.010 4.304 -0.294 RESID 132 (Q): C 176.800 176.800 174.767 2.033 RESID 132 (Q): CA 57.600 57.600 55.891 1.709 RESID 132 (Q): CB 29.000 29.000 31.819 -2.819 RESID 132 (Q): H 8.080 8.080 8.429 -0.349 RESID 133 (E): N 114.890 114.890 120.675 -5.785 RESID 133 (E): HA 4.150 4.150 3.821 0.329 RESID 133 (E): C 177.100 177.100 176.167 0.933 RESID 133 (E): CA 57.100 57.100 57.563 -0.463 RESID 133 (E): CB 27.300 27.300 28.941 -1.641 RESID 133 (E): H 9.270 9.270 9.024 0.246 RESID 134 (M): N 121.210 121.210 117.158 4.052 RESID 134 (M): HA 4.350 4.350 4.109 0.241 RESID 134 (M): C 177.500 177.500 177.893 -0.393 RESID 134 (M): CA 57.900 57.900 59.065 -1.165 RESID 134 (M): CB 33.300 33.300 32.346 0.954 RESID 134 (M): H 7.620 7.620 8.399 -0.779 RESID 135 (T): N 113.170 113.170 109.729 3.441 RESID 135 (T): HA 3.920 3.920 4.102 -0.182 RESID 135 (T): C 176.400 176.400 176.438 -0.038 RESID 135 (T): CA 65.900 65.900 65.371 0.529 RESID 135 (T): CB 68.200 68.200 68.735 -0.535 RESID 135 (T): H 8.320 8.320 8.096 0.224 RESID 136 (K): N 123.440 123.440 122.596 0.844 RESID 136 (K): HA 3.930 3.930 4.014 -0.084 RESID 136 (K): C 177.600 177.600 178.834 -1.234 RESID 136 (K): CA 58.300 58.300 59.743 -1.443 RESID 136 (K): CB 32.000 32.000 32.040 -0.040 RESID 136 (K): H 8.060 8.060 8.271 -0.211 RESID 137 (T): N 114.590 114.590 115.788 -1.198 RESID 137 (T): HA 4.000 4.000 4.001 -0.001 RESID 137 (T): C 176.800 176.800 176.145 0.655 RESID 137 (T): CA 67.600 67.600 67.319 0.281 RESID 137 (T): CB 69.200 69.200 68.671 0.529 RESID 137 (T): H 7.950 7.950 8.148 -0.198 RESID 138 (V): N 119.080 119.080 121.214 -2.134 RESID 138 (V): HA 3.820 3.820 3.668 0.152 RESID 138 (V): C 176.900 176.900 177.636 -0.736 RESID 138 (V): CA 66.800 66.800 65.984 0.816 RESID 138 (V): CB 32.500 32.500 31.662 0.838 RESID 138 (V): H 7.320 7.320 7.548 -0.228 RESID 139 (S): N 116.630 116.630 116.282 0.348 RESID 139 (S): HA 4.680 4.680 4.355 0.325 RESID 139 (S): C 179.000 179.000 176.391 2.609 RESID 139 (S): CA 61.400 61.400 61.965 -0.565 RESID 139 (S): CB 62.800 62.800 63.212 -0.412 RESID 139 (S): H 8.990 8.990 8.799 0.191 RESID 140 (D): N 124.220 124.220 120.990 3.230 RESID 140 (D): HA 4.360 4.360 4.430 -0.070 RESID 140 (D): C 179.900 179.900 177.607 2.293 RESID 140 (D): CA 57.300 57.300 56.981 0.319 RESID 140 (D): CB 39.500 39.500 40.975 -1.475 RESID 140 (D): H 9.480 9.480 8.512 0.968 RESID 141 (A): N 121.420 121.420 122.174 -0.754 RESID 141 (A): HA 4.280 4.280 4.113 0.167 RESID 141 (A): C 179.800 179.800 179.282 0.518 RESID 141 (A): CA 54.400 54.400 55.057 -0.657 RESID 141 (A): CB 19.000 19.000 18.368 0.632 RESID 141 (A): H 7.340 7.340 7.200 0.140 RESID 142 (A): N 121.680 121.680 120.092 1.588 RESID 142 (A): HA 4.130 4.130 3.989 0.141 RESID 142 (A): C 178.800 178.800 179.605 -0.805 RESID 142 (A): CA 53.200 53.200 54.669 -1.470 RESID 142 (A): CB 18.300 18.300 18.195 0.105 RESID 142 (A): H 7.890 7.890 7.774 0.116 RESID 143 (E): N 117.690 117.690 117.692 -0.002 RESID 143 (E): HA 3.940 3.940 4.111 -0.171 RESID 143 (E): C 178.100 178.100 178.708 -0.608 RESID 143 (E): CA 58.700 58.700 58.383 0.317 RESID 143 (E): CB 29.500 29.500 29.482 0.018 RESID 143 (E): H 7.500 7.500 7.637 -0.137 RESID 144 (E): N 115.680 115.680 120.477 -4.797 RESID 144 (E): HA 4.160 4.160 4.218 -0.058 RESID 144 (E): C 176.100 176.100 177.421 -1.321 RESID 144 (E): CA 56.900 56.900 58.069 -1.169 RESID 144 (E): CB 31.100 31.100 30.364 0.736 RESID 144 (E): H 6.970 6.970 7.919 -0.949 RESID 145 (N): N 117.750 117.750 116.059 1.691 RESID 145 (N): HA 4.990 4.990 5.097 -0.107 RESID 145 (N): C 185.300 185.300 173.302 11.998 RESID 145 (N): CA 50.200 50.200 50.631 -0.431 RESID 145 (N): CB 41.100 41.100 38.736 2.364 RESID 145 (N): H 7.670 7.670 8.454 -0.784 RESID 146 (P): HA 4.630 4.630 4.659 -0.029 RESID 146 (P): CA 61.000 61.000 62.091 -1.091 RESID 146 (P): CB 31.300 31.300 31.019 0.281 RESID 147 (P): HA 4.440 4.440 4.583 -0.143 RESID 147 (P): CA 62.900 62.900 62.751 0.149 RESID 147 (P): CB 28.400 28.400 32.595 -4.195 RESID 148 (T): N 106.090 106.090 112.231 -6.141 RESID 148 (T): HA 4.530 4.530 4.444 0.086 RESID 148 (T): C 174.300 174.300 173.762 0.538 RESID 148 (T): CA 61.200 61.200 61.438 -0.237 RESID 148 (T): CB 68.600 68.600 69.879 -1.279 RESID 148 (T): H 7.800 7.800 8.286 -0.486 RESID 149 (T): N 108.650 108.650 115.260 -6.610 RESID 149 (T): HA 4.170 4.170 4.671 -0.501 RESID 149 (T): C 173.100 173.100 174.948 -1.848 RESID 149 (T): CA 58.800 58.800 61.146 -2.346 RESID 149 (T): CB 73.100 73.100 71.947 1.153 RESID 149 (T): H 7.350 7.350 7.626 -0.276 RESID 150 (A): N 123.270 123.270 126.815 -3.545 RESID 150 (A): HA 3.020 3.020 3.955 -0.935 RESID 150 (A): CA 55.000 55.000 55.842 -0.841 RESID 150 (A): CB 18.700 18.700 18.555 0.145 RESID 150 (A): H 7.750 7.750 9.118 -1.368 RESID 151 (Q): N 114.920 114.920 116.162 -1.242 RESID 151 (Q): HA 3.750 3.750 4.122 -0.372 RESID 151 (Q): C 178.400 178.400 178.272 0.128 RESID 151 (Q): CA 58.800 58.800 57.954 0.846 RESID 151 (Q): CB 27.200 27.200 28.207 -1.007 RESID 151 (Q): H 8.300 8.300 8.592 -0.292 RESID 152 (G): N 107.280 107.280 108.493 -1.213 RESID 152 (G): C 174.900 174.900 176.753 -1.853 RESID 152 (G): CA 47.200 47.200 46.867 0.333 RESID 152 (G): H 7.920 7.920 8.220 -0.300 RESID 153 (V): N 119.440 119.440 122.819 -3.379 RESID 153 (V): HA 3.470 3.470 3.730 -0.260 RESID 153 (V): C 177.700 177.700 177.750 -0.050 RESID 153 (V): CA 67.800 67.800 65.987 1.813 RESID 153 (V): CB 31.700 31.700 31.062 0.638 RESID 153 (V): H 7.390 7.390 8.237 -0.847 RESID 154 (L): N 118.990 118.990 117.974 1.016 RESID 154 (L): HA 3.910 3.910 3.805 0.105 RESID 154 (L): C 180.400 180.400 178.884 1.516 RESID 154 (L): CA 58.300 58.300 57.469 0.831 RESID 154 (L): CB 41.000 41.000 40.607 0.393 RESID 154 (L): H 8.640 8.640 7.542 1.098 RESID 155 (E): N 120.980 120.980 119.372 1.608 RESID 155 (E): HA 4.120 4.120 4.037 0.083 RESID 155 (E): C 179.400 179.400 179.152 0.248 RESID 155 (E): CA 58.900 58.900 59.238 -0.338 RESID 155 (E): CB 29.200 29.200 29.521 -0.321 RESID 155 (E): H 8.000 8.000 7.630 0.370 RESID 156 (I): N 121.830 121.830 119.311 2.519 RESID 156 (I): HA 3.580 3.580 3.905 -0.325 RESID 156 (I): C 178.000 178.000 178.030 -0.030 RESID 156 (I): CA 65.500 65.500 62.496 3.004 RESID 156 (I): CB 39.600 39.600 36.435 3.165 RESID 156 (I): H 8.040 8.040 8.589 -0.549 RESID 157 (A): N 121.470 121.470 123.607 -2.137 RESID 157 (A): HA 3.900 3.900 3.979 -0.079 RESID 157 (A): C 178.800 178.800 179.426 -0.626 RESID 157 (A): CA 55.300 55.300 55.230 0.070 RESID 157 (A): CB 18.100 18.100 18.101 -0.001 RESID 157 (A): H 8.950 8.950 7.651 1.299 RESID 158 (K): N 118.470 118.470 118.699 -0.229 RESID 158 (K): HA 3.910 3.910 3.952 -0.042 RESID 158 (K): C 179.300 179.300 178.704 0.596 RESID 158 (K): CA 59.500 59.500 59.666 -0.166 RESID 158 (K): CB 31.400 31.400 32.307 -0.907 RESID 158 (K): H 8.000 8.000 7.854 0.146 RESID 159 (K): N 118.000 118.000 119.043 -1.043 RESID 159 (K): HA 4.050 4.050 4.110 -0.060 RESID 159 (K): C 180.200 180.200 179.129 1.071 RESID 159 (K): CA 59.500 59.500 59.010 0.490 RESID 159 (K): CB 30.900 30.900 32.424 -1.524 RESID 159 (K): H 7.530 7.530 7.459 0.071 RESID 160 (M): N 120.990 120.990 119.722 1.268 RESID 160 (M): HA 3.800 3.800 4.062 -0.262 RESID 160 (M): C 177.400 177.400 178.244 -0.844 RESID 160 (M): CA 60.600 60.600 60.049 0.551 RESID 160 (M): CB 31.800 31.800 32.704 -0.904 RESID 160 (M): H 8.660 8.660 8.198 0.462 RESID 161 (R): N 119.480 119.480 117.814 1.666 RESID 161 (R): HA 3.800 3.800 3.968 -0.168 RESID 161 (R): C 177.900 177.900 178.513 -0.613 RESID 161 (R): CA 60.600 60.600 59.444 1.156 RESID 161 (R): CB 29.800 29.800 29.782 0.018 RESID 161 (R): H 9.280 9.280 8.268 1.012 RESID 162 (E): N 118.700 118.700 120.292 -1.592 RESID 162 (E): HA 4.000 4.000 3.974 0.026 RESID 162 (E): C 179.100 179.100 178.280 0.820 RESID 162 (E): CA 59.800 59.800 59.467 0.333 RESID 162 (E): CB 29.500 29.500 29.458 0.042 RESID 162 (E): H 8.430 8.430 7.733 0.697 RESID 163 (K): N 119.310 119.310 119.863 -0.553 RESID 163 (K): HA 4.210 4.210 4.068 0.142 RESID 163 (K): C 177.900 177.900 179.148 -1.248 RESID 163 (K): CA 58.900 58.900 59.362 -0.462 RESID 163 (K): CB 31.100 31.100 32.424 -1.324 RESID 163 (K): H 7.440 7.440 7.434 0.006 RESID 164 (L): N 117.630 117.630 119.283 -1.653 RESID 164 (L): HA 3.890 3.890 3.979 -0.089 RESID 164 (L): C 178.700 178.700 178.913 -0.213 RESID 164 (L): CA 58.000 58.000 58.163 -0.163 RESID 164 (L): CB 41.500 41.500 40.887 0.613 RESID 164 (L): H 8.180 8.180 7.673 0.507 RESID 165 (Q): N 117.710 117.710 118.119 -0.409 RESID 165 (Q): HA 4.310 4.310 3.929 0.381 RESID 165 (Q): C 179.200 179.200 178.504 0.696 RESID 165 (Q): CA 58.500 58.500 59.349 -0.848 RESID 165 (Q): CB 27.500 27.500 28.621 -1.121 RESID 165 (Q): H 8.730 8.730 8.168 0.562 RESID 166 (R): N 121.410 121.410 119.256 2.154 RESID 166 (R): HA 4.190 4.190 4.130 0.060 RESID 166 (R): C 179.700 179.700 179.048 0.652 RESID 166 (R): CA 59.800 59.800 58.714 1.087 RESID 166 (R): CB 30.200 30.200 29.919 0.281 RESID 166 (R): H 8.050 8.050 7.913 0.137 RESID 167 (V): N 120.950 120.950 120.389 0.561 RESID 167 (V): HA 3.760 3.760 3.596 0.164 RESID 167 (V): C 179.200 179.200 177.610 1.590 RESID 167 (V): CA 66.400 66.400 66.978 -0.578 RESID 167 (V): CB 32.100 32.100 31.696 0.404 RESID 167 (V): H 8.190 8.190 7.806 0.384 RESID 168 (H): N 123.520 123.520 118.655 4.865 RESID 168 (H): HA 3.900 3.900 4.513 -0.613 RESID 168 (H): C 177.100 177.100 177.697 -0.597 RESID 168 (H): CA 61.300 61.300 59.247 2.053 RESID 168 (H): CB 29.900 29.900 30.308 -0.408 RESID 168 (H): H 9.240 9.240 8.117 1.123 RESID 169 (T): N 115.020 115.020 116.660 -1.640 RESID 169 (T): HA 3.860 3.860 4.138 -0.278 RESID 169 (T): C 175.700 175.700 176.485 -0.785 RESID 169 (T): CA 67.200 67.200 66.945 0.255 RESID 169 (T): CB 69.300 69.300 68.960 0.340 RESID 169 (T): H 8.750 8.750 8.670 0.080 RESID 170 (K): N 120.300 120.300 120.400 -0.100 RESID 170 (K): HA 4.000 4.000 4.061 -0.061 RESID 170 (K): C 179.300 179.300 178.803 0.497 RESID 170 (K): CA 59.100 59.100 59.586 -0.486 RESID 170 (K): CB 31.800 31.800 32.140 -0.340 RESID 170 (K): H 8.020 8.020 8.209 -0.189 RESID 171 (N): N 117.600 117.600 118.352 -0.752 RESID 171 (N): HA 4.320 4.320 4.511 -0.191 RESID 171 (N): C 175.400 175.400 177.707 -2.307 RESID 171 (N): CA 57.700 57.700 55.813 1.887 RESID 171 (N): CB 39.700 39.700 38.680 1.020 RESID 171 (N): H 7.810 7.810 7.666 0.144 RESID 172 (Y): N 121.560 121.560 121.265 0.295 RESID 172 (Y): HA 3.890 3.890 4.070 -0.180 RESID 172 (Y): C 176.900 176.900 177.230 -0.330 RESID 172 (Y): CA 61.500 61.500 61.989 -0.489 RESID 172 (Y): CB 38.920 38.920 38.560 0.359 RESID 172 (Y): H 9.020 9.020 7.719 1.301 RESID 173 (C): N 116.050 116.050 117.967 -1.917 RESID 173 (C): C 177.100 177.100 176.596 0.504 RESID 173 (C): CA 58.400 58.400 61.449 -3.049 RESID 173 (C): CB 38.600 38.600 26.489 12.111 RESID 173 (C): H 8.810 8.810 8.093 0.717 RESID 174 (T): N 117.190 117.190 115.464 1.726 RESID 174 (T): HA 3.880 3.880 3.890 -0.010 RESID 174 (T): C 176.000 176.000 177.199 -1.199 RESID 174 (T): CA 66.900 66.900 65.690 1.210 RESID 174 (T): CB 68.500 68.500 68.524 -0.024 RESID 174 (T): H 7.720 7.720 8.027 -0.307 RESID 175 (L): N 123.110 123.110 121.881 1.229 RESID 175 (L): HA 3.810 3.810 4.070 -0.260 RESID 175 (L): CA 58.000 58.000 57.129 0.871 RESID 175 (L): CB 41.500 41.500 40.834 0.666 RESID 175 (L): H 7.870 7.870 7.943 -0.073 RESID 176 (K): N 117.270 117.270 118.349 -1.079 RESID 176 (K): HA 3.700 3.700 3.728 -0.028 RESID 176 (K): C 179.100 179.100 178.163 0.937 RESID 176 (K): CA 56.700 56.700 58.742 -2.042 RESID 176 (K): CB 29.900 29.900 31.515 -1.615 RESID 176 (K): H 7.900 7.900 7.363 0.537 RESID 177 (K): N 119.290 119.290 118.829 0.461 RESID 177 (K): HA 4.260 4.260 4.044 0.216 RESID 177 (K): C 178.100 178.100 178.686 -0.586 RESID 177 (K): CA 57.800 57.800 59.342 -1.542 RESID 177 (K): CB 31.800 31.800 32.387 -0.587 RESID 177 (K): H 7.540 7.540 7.593 -0.053 RESID 178 (K): N 118.910 118.910 117.984 0.926 RESID 178 (K): HA 4.050 4.050 4.110 -0.060 RESID 178 (K): C 178.100 178.100 178.925 -0.825 RESID 178 (K): CA 58.000 58.000 58.522 -0.522 RESID 178 (K): CB 32.200 32.200 32.417 -0.217 RESID 178 (K): H 7.630 7.630 7.806 -0.176 RESID 179 (E): N 117.950 117.950 118.621 -0.671 RESID 179 (E): HA 4.110 4.110 4.074 0.036 RESID 179 (E): C 176.700 176.700 177.865 -1.165 RESID 179 (E): CA 57.500 57.500 58.834 -1.334 RESID 179 (E): CB 29.600 29.600 29.866 -0.266 RESID 179 (E): H 7.560 7.560 7.713 -0.153 RESID 180 (N): N 116.590 116.590 113.314 3.276 RESID 180 (N): HA 4.720 4.720 4.810 -0.090 RESID 180 (N): C 175.000 175.000 175.461 -0.461 RESID 180 (N): CA 52.700 52.700 53.153 -0.453 RESID 180 (N): CB 38.800 38.800 40.514 -1.714 RESID 180 (N): H 7.820 7.820 7.662 0.158 RESID 181 (S): HA 4.450 4.450 4.135 0.315 RESID 181 (S): CA 60.400 60.400 60.147 0.253 RESID 181 (S): CB 63.500 63.500 61.932 1.568 RESID 181 (S): H 8.030 8.030 7.992 0.038 RESID 182 (T): N 112.800 112.800 113.717 -0.917 RESID 182 (T): HA 4.380 4.380 4.494 -0.114 RESID 182 (T): C 174.300 174.300 173.831 0.469 RESID 182 (T): CA 61.800 61.800 63.005 -1.205 RESID 182 (T): CB 69.100 69.100 68.014 1.086 RESID 182 (T): H 8.070 8.070 7.599 0.471 RESID 183 (F): N 123.120 123.120 126.719 -3.599 RESID 183 (F): HA 4.440 4.440 4.723 -0.283 RESID 183 (F): C 175.100 175.100 175.232 -0.132 RESID 183 (F): CA 58.900 58.900 59.597 -0.697 RESID 183 (F): CB 40.000 40.000 40.094 -0.094 RESID 183 (F): H 7.900 7.900 8.190 -0.290 RESID 184 (T): N 119.330 119.330 117.874 1.456 RESID 184 (T): HA 4.190 4.190 4.014 0.176 RESID 184 (T): CA 60.700 60.700 64.207 -3.506 RESID 184 (T): CB 70.700 70.700 68.847 1.853 RESID 184 (T): H 7.810 7.810 7.772 0.038 RESID 185 (D): N 123.190 123.190 119.382 3.808 RESID 185 (D): HA 4.410 4.410 4.450 -0.040 RESID 185 (D): C 176.900 176.900 176.478 0.422 RESID 185 (D): CA 53.900 53.900 55.913 -2.013 RESID 185 (D): CB 44.000 44.000 40.557 3.443 RESID 185 (D): H 8.000 8.000 8.392 -0.392 RESID 186 (E): HA 4.480 4.480 4.156 0.324 RESID 186 (E): CA 58.800 58.800 55.690 3.110 RESID 186 (E): CB 28.100 28.100 29.928 -1.828 RESID 189 (K): N 118.150 118.150 121.767 -3.617 RESID 189 (K): HA 4.220 4.220 4.124 0.096 RESID 189 (K): C 177.500 177.500 176.636 0.864 RESID 189 (K): CA 58.000 58.000 58.260 -0.260 RESID 189 (K): CB 32.600 32.600 32.787 -0.187 RESID 189 (K): H 8.890 8.890 8.449 0.441 RESID 190 (N): N 116.210 116.210 115.677 0.533 RESID 190 (N): HA 4.960 4.960 4.334 0.626 RESID 190 (N): C 174.900 174.900 174.884 0.016 RESID 190 (N): CA 52.900 52.900 54.772 -1.872 RESID 190 (N): CB 38.400 38.400 37.423 0.977 RESID 190 (N): H 8.030 8.030 8.407 -0.377 N HA C CA CB H RESID 26 (G): -0.157 ----- ----- -1.014 ----- -0.627 RESID 27 (L): -3.231 -0.105 -0.040 0.573 -0.597 0.507 RESID 28 (T): -4.295 0.414 0.384 -2.396 4.034 0.742 RESID 29 (G): -5.924 ----- 0.905 0.131 ----- 0.360 RESID 30 (A): ----- -0.223 ----- 2.340 -0.907 ----- RESID 31 (T): -1.171 -0.084 -0.805 -0.540 0.084 0.113 RESID 32 (K): 0.449 -0.403 -1.267 0.642 0.941 -1.241 RESID 33 (I): -4.511 -0.061 0.810 -1.314 0.260 -1.399 RESID 34 (R): -1.567 -0.019 1.438 0.362 0.677 0.694 RESID 35 (L): -2.674 0.114 -0.086 -0.803 -0.758 0.612 RESID 36 (E): -1.871 0.079 0.957 0.152 -1.268 -0.278 RESID 37 (R): 2.969 0.126 -1.046 -0.117 0.185 -0.328 RESID 38 (S): -0.815 -0.185 0.922 0.843 0.114 -0.533 RESID 39 (A): -0.252 -0.260 -0.281 -0.141 -0.281 -0.377 RESID 40 (K): 2.398 0.163 -0.424 -1.377 -0.306 0.075 RESID 41 (D): -0.414 -0.024 1.117 0.792 -0.509 0.509 RESID 42 (I): -1.595 -0.038 -0.256 -0.354 0.360 -0.667 RESID 43 (T): 1.214 -0.240 1.269 1.181 -0.676 0.164 RESID 44 (D): 1.429 0.038 1.091 -0.347 -1.015 0.594 RESID 45 (E): 4.949 0.251 -0.821 -0.673 -0.517 0.068 RESID 46 (I): 4.594 -0.160 0.037 1.363 -0.465 1.146 RESID 47 (D): -0.846 0.073 0.686 0.049 -0.148 0.036 RESID 48 (A): 2.675 0.095 1.158 0.605 -0.570 0.395 RESID 49 (I): 4.226 0.017 0.541 0.957 -0.186 1.192 RESID 50 (K): -0.290 0.513 0.915 0.909 0.072 0.910 RESID 51 (K): 3.213 0.137 0.110 0.051 -0.911 0.509 RESID 52 (D): 1.936 0.040 -0.278 0.209 0.606 0.441 RESID 53 (A): 0.191 -0.453 0.137 0.390 0.020 0.441 RESID 54 (A): -0.259 0.088 2.880 0.614 -0.359 0.488 RESID 55 (L): 2.864 0.085 1.688 0.749 0.028 0.374 RESID 56 (K): -0.362 -0.213 0.790 1.283 -1.430 0.287 RESID 57 (G): -2.397 ----- 0.262 0.617 ----- -0.842 RESID 58 (V): 0.003 -0.528 -1.344 2.492 -2.418 0.337 RESID 59 (N): 4.482 -0.022 1.145 -0.831 2.050 -0.036 RESID 60 (F): 2.288 0.002 1.640 -0.187 -0.527 0.841 RESID 61 (D): 1.540 -0.253 2.336 2.222 1.015 -0.082 RESID 62 (A): -0.620 -0.395 1.376 0.762 -1.264 0.508 RESID 63 (F): -0.912 0.216 0.546 0.393 2.501 -0.299 RESID 64 (K): -0.222 0.045 0.470 -0.881 0.420 -0.586 RESID 65 (D): 3.224 -0.075 1.631 0.937 -1.852 0.275 RESID 66 (K): 0.429 -0.057 0.575 -0.059 -0.148 -0.186 RESID 67 (K): -1.044 -0.144 0.046 0.442 -0.271 -0.116 RESID 68 (T): 1.695 0.276 1.047 -1.313 0.905 -0.276 RESID 69 (G): 4.210 ----- ----- 0.465 ----- 0.901 RESID 70 (S): ----- ----- ----- -0.268 1.175 ----- RESID 71 (G): 0.270 ----- ----- -0.651 ----- -0.407 RESID 72 (V): 2.504 -0.116 -0.155 0.192 -1.056 0.605 RESID 73 (S): 2.103 ----- 0.794 -2.420 0.239 0.385 RESID 74 (E): 3.587 -0.188 ----- 0.085 -1.625 0.559 RESID 75 (N): 4.489 -0.175 0.305 -0.155 0.924 0.047 RESID 76 (P): ----- -0.305 ----- 1.068 -0.080 ----- RESID 77 (F): -2.775 -0.028 0.327 -0.366 0.063 0.296 RESID 78 (I): 0.981 -0.412 -0.384 -0.908 -0.710 -0.362 RESID 79 (L): -1.540 0.090 0.271 -0.322 -0.289 -0.286 RESID 80 (E): -0.251 -0.300 -0.120 0.359 0.274 -0.156 RESID 81 (A): 0.246 -0.159 0.411 0.047 0.500 0.529 RESID 82 (K): -1.700 -0.258 1.873 2.054 0.027 0.431 RESID 83 (V): 4.526 -0.369 0.072 2.011 -0.036 0.912 RESID 84 (R): 1.144 ----- 1.138 -0.059 0.778 1.248 RESID 85 (A): 0.400 -0.182 0.639 -0.226 0.669 0.920 RESID 86 (T): -3.504 -0.198 1.209 0.266 0.030 0.417 RESID 87 (T): 0.649 -0.002 0.234 -0.370 0.266 0.596 RESID 88 (V): 0.284 0.125 1.071 -0.082 0.939 0.025 RESID 89 (A): 2.121 0.319 0.518 -0.477 1.563 0.611 RESID 90 (E): 1.727 -0.265 -1.360 0.207 -1.201 0.063 RESID 91 (K): -2.084 -0.041 0.033 0.719 -0.273 -0.175 RESID 92 (F): -0.081 0.313 -1.934 -1.485 -0.158 -0.651 RESID 93 (V): 1.997 -0.401 -0.507 0.915 0.751 0.019 RESID 94 (I): 0.652 0.102 -0.947 0.502 -0.023 0.544 RESID 95 (A): -0.714 0.015 0.224 0.967 -0.396 -0.124 RESID 96 (I): 2.307 -0.113 -0.353 -0.195 -1.778 0.454 RESID 97 (E): -0.449 -0.185 1.683 0.019 0.496 0.632 RESID 98 (E): 1.568 -0.055 1.681 0.380 0.811 1.363 RESID 99 (E): 0.440 0.093 0.100 -0.189 0.248 1.205 RESID 100 (A): -0.292 0.041 -0.489 1.045 -1.262 1.652 RESID 101 (T): -1.898 -0.285 ----- 1.808 -0.037 0.194 RESID 102 (K): 0.953 -0.060 ----- 1.034 0.542 0.326 RESID 103 (L): 0.144 0.336 1.846 -1.407 1.470 -0.660 RESID 104 (K): 2.928 -0.131 1.861 3.812 0.085 0.229 RESID 105 (E): -3.210 0.466 2.082 -0.304 2.203 -0.195 RESID 106 (T): -3.642 0.142 1.459 -0.566 1.643 -0.620 RESID 107 (G): 1.468 ----- -0.718 0.113 ----- 0.934 RESID 108 (S): 5.759 ----- ----- -2.641 3.632 0.703 RESID 109 (S): ----- 0.533 0.833 3.489 -0.723 ----- RESID 110 (G): -2.959 ----- 0.971 -0.722 ----- 0.378 RESID 111 (E): 2.010 -0.501 -1.439 0.779 -0.477 -0.994 RESID 112 (F): 0.076 0.078 0.779 0.310 -0.468 -1.168 RESID 113 (S): 0.565 0.078 1.977 0.988 0.174 0.803 RESID 114 (A): -0.041 0.236 1.846 -0.018 0.108 -0.021 RESID 115 (M): -0.204 -0.254 0.214 3.389 -1.183 0.157 RESID 116 (Y): -1.391 0.207 -1.200 0.251 -0.208 -0.892 RESID 117 (D): 1.142 -0.256 0.693 0.820 -0.471 0.236 RESID 118 (L): -1.779 0.067 -0.110 -0.241 1.689 0.202 RESID 119 (M): -0.820 -0.160 -0.918 2.716 2.107 -0.038 RESID 120 (F): -0.228 -0.210 1.909 0.119 -0.071 1.316 RESID 121 (E): 1.363 -0.151 1.931 0.475 -0.276 0.692 RESID 122 (V): 1.341 -0.059 -1.039 -0.022 0.220 0.401 RESID 123 (S): -0.340 0.227 -1.441 1.016 ----- -0.041 RESID 124 (K): -1.007 -0.008 0.994 -0.199 -2.136 -0.334 RESID 125 (P): ----- 0.139 ----- -0.630 -0.522 ----- RESID 126 (L): 0.596 -0.203 -1.027 -0.017 0.530 -0.759 RESID 127 (Q): 1.668 ----- 2.738 0.192 0.605 0.152 RESID 128 (K): 3.760 0.013 -0.201 0.509 -1.060 0.230 RESID 129 (L): 1.455 -0.298 -1.133 -1.129 -1.407 -0.095 RESID 130 (G): -1.664 ----- 2.997 0.500 ----- -0.503 RESID 131 (I): 4.430 0.396 -0.539 -2.705 -2.683 -0.948 RESID 132 (Q): 5.329 -0.294 2.033 1.709 -2.819 -0.349 RESID 133 (E): -5.785 0.329 0.933 -0.463 -1.641 0.246 RESID 134 (M): 4.052 0.241 -0.393 -1.165 0.954 -0.779 RESID 135 (T): 3.441 -0.182 -0.038 0.529 -0.535 0.224 RESID 136 (K): 0.844 -0.084 -1.234 -1.443 -0.040 -0.211 RESID 137 (T): -1.198 -0.001 0.655 0.281 0.529 -0.198 RESID 138 (V): -2.134 0.152 -0.736 0.816 0.838 -0.228 RESID 139 (S): 0.348 0.325 2.609 -0.565 -0.412 0.191 RESID 140 (D): 3.230 -0.070 2.293 0.319 -1.475 0.968 RESID 141 (A): -0.754 0.167 0.518 -0.657 0.632 0.140 RESID 142 (A): 1.588 0.141 -0.805 -1.470 0.105 0.116 RESID 143 (E): -0.002 -0.171 -0.608 0.317 0.018 -0.137 RESID 144 (E): -4.797 -0.058 -1.321 -1.169 0.736 -0.949 RESID 145 (N): 1.691 -0.107 11.998 -0.431 2.364 -0.784 RESID 146 (P): ----- -0.029 ----- -1.091 0.281 ----- RESID 147 (P): ----- -0.143 ----- 0.149 -4.195 ----- RESID 148 (T): -6.141 0.086 0.538 -0.237 -1.279 -0.486 RESID 149 (T): -6.610 -0.501 -1.848 -2.346 1.153 -0.276 RESID 150 (A): -3.545 -0.935 ----- -0.841 0.145 -1.368 RESID 151 (Q): -1.242 -0.372 0.128 0.846 -1.007 -0.292 RESID 152 (G): -1.213 ----- -1.853 0.333 ----- -0.300 RESID 153 (V): -3.379 -0.260 -0.050 1.813 0.638 -0.847 RESID 154 (L): 1.016 0.105 1.516 0.831 0.393 1.098 RESID 155 (E): 1.608 0.083 0.248 -0.338 -0.321 0.370 RESID 156 (I): 2.519 -0.325 -0.030 3.004 3.165 -0.549 RESID 157 (A): -2.137 -0.079 -0.626 0.070 -0.001 1.299 RESID 158 (K): -0.229 -0.042 0.596 -0.166 -0.907 0.146 RESID 159 (K): -1.043 -0.060 1.071 0.490 -1.524 0.071 RESID 160 (M): 1.268 -0.262 -0.844 0.551 -0.904 0.462 RESID 161 (R): 1.666 -0.168 -0.613 1.156 0.018 1.012 RESID 162 (E): -1.592 0.026 0.820 0.333 0.042 0.697 RESID 163 (K): -0.553 0.142 -1.248 -0.462 -1.324 0.006 RESID 164 (L): -1.653 -0.089 -0.213 -0.163 0.613 0.507 RESID 165 (Q): -0.409 0.381 0.696 -0.848 -1.121 0.562 RESID 166 (R): 2.154 0.060 0.652 1.087 0.281 0.137 RESID 167 (V): 0.561 0.164 1.590 -0.578 0.404 0.384 RESID 168 (H): 4.865 -0.613 -0.597 2.053 -0.408 1.123 RESID 169 (T): -1.640 -0.278 -0.785 0.255 0.340 0.080 RESID 170 (K): -0.100 -0.061 0.497 -0.486 -0.340 -0.189 RESID 171 (N): -0.752 -0.191 -2.307 1.887 1.020 0.144 RESID 172 (Y): 0.295 -0.180 -0.330 -0.489 0.359 1.301 RESID 173 (C): -1.917 ----- 0.504 -3.049 12.111 0.717 RESID 174 (T): 1.726 -0.010 -1.199 1.210 -0.024 -0.307 RESID 175 (L): 1.229 -0.260 ----- 0.871 0.666 -0.073 RESID 176 (K): -1.079 -0.028 0.937 -2.042 -1.615 0.537 RESID 177 (K): 0.461 0.216 -0.586 -1.542 -0.587 -0.053 RESID 178 (K): 0.926 -0.060 -0.825 -0.522 -0.217 -0.176 RESID 179 (E): -0.671 0.036 -1.165 -1.334 -0.266 -0.153 RESID 180 (N): 3.276 -0.090 -0.461 -0.453 -1.714 0.158 RESID 181 (S): ----- 0.315 ----- 0.253 1.568 0.038 RESID 182 (T): -0.917 -0.114 0.469 -1.205 1.086 0.471 RESID 183 (F): -3.599 -0.283 -0.132 -0.697 -0.094 -0.290 RESID 184 (T): 1.456 0.176 ----- -3.506 1.853 0.038 RESID 185 (D): 3.808 -0.040 0.422 -2.013 3.443 -0.392 RESID 186 (E): ----- 0.324 ----- 3.110 -1.828 ----- RESID 189 (K): -3.617 0.096 0.864 -0.260 -0.187 0.441 RESID 190 (N): 0.533 0.626 0.016 -1.872 0.977 -0.377 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 155 Average Difference: -0.212 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 165 Average Difference: 0.050 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.499 ppm Count: 145 Average Difference: -0.384 +/- 1.453 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 164 Average Difference: -0.082 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.531 ppm Count: 154 Average Difference: -0.080 +/- 1.534 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 156 Average Difference: -0.133 +/- 0.591 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 25 (A): N 125.000 125.000 124.991 0.009 RESID 25 (A): HA 4.370 4.370 4.259 0.111 RESID 25 (A): CA 52.300 52.300 52.876 -0.576 RESID 25 (A): CB 19.700 19.700 19.119 0.581 RESID 25 (A): H 8.690 8.690 8.104 0.586 RESID 26 (G): N 106.920 106.920 106.266 0.654 RESID 26 (G): CA 44.000 44.000 44.194 -0.194 RESID 26 (G): H 7.940 7.940 7.810 0.130 RESID 27 (L): N 119.140 119.140 119.376 -0.236 RESID 27 (L): HA 4.410 4.410 4.824 -0.414 RESID 27 (L): C 177.100 177.100 177.397 -0.297 RESID 27 (L): CA 54.400 54.400 55.592 -1.192 RESID 27 (L): CB 42.100 42.100 43.048 -0.948 RESID 27 (L): H 8.210 8.210 8.244 -0.034 RESID 28 (T): N 112.940 112.940 113.495 -0.555 RESID 28 (T): HA 4.650 4.650 4.414 0.236 RESID 28 (T): C 175.500 175.500 173.906 1.594 RESID 28 (T): CA 60.100 60.100 61.897 -1.797 RESID 28 (T): CB 72.600 72.600 71.010 1.590 RESID 28 (T): H 9.220 9.220 8.135 1.085 RESID 29 (G): N 108.230 108.230 108.898 -0.668 RESID 29 (G): C 174.800 174.800 174.588 0.212 RESID 29 (G): CA 46.000 46.000 45.447 0.553 RESID 29 (G): H 8.520 8.520 8.466 0.054 RESID 30 (A): HA 4.040 4.040 3.936 0.104 RESID 30 (A): CA 54.800 54.800 53.712 1.088 RESID 30 (A): CB 18.200 18.200 17.866 0.334 RESID 31 (T): N 116.970 116.970 114.202 2.768 RESID 31 (T): HA 3.740 3.740 3.982 -0.242 RESID 31 (T): C 175.300 175.300 176.123 -0.823 RESID 31 (T): CA 67.000 67.000 66.675 0.325 RESID 31 (T): CB 68.700 68.700 68.646 0.054 RESID 31 (T): H 8.110 8.110 7.970 0.140 RESID 32 (K): N 120.540 120.540 121.178 -0.638 RESID 32 (K): HA 3.590 3.590 4.044 -0.454 RESID 32 (K): C 176.900 176.900 178.604 -1.704 RESID 32 (K): CA 59.800 59.800 60.054 -0.254 RESID 32 (K): CB 32.400 32.400 32.048 0.352 RESID 32 (K): H 6.860 6.860 8.290 -1.430 RESID 33 (I): N 115.940 115.940 118.512 -2.572 RESID 33 (I): HA 3.710 3.710 3.921 -0.211 RESID 33 (I): C 179.000 179.000 178.352 0.648 RESID 33 (I): CA 64.000 64.000 64.660 -0.660 RESID 33 (I): CB 38.000 38.000 37.616 0.384 RESID 33 (I): H 7.380 7.380 8.052 -0.672 RESID 34 (R): N 118.350 118.350 119.422 -1.072 RESID 34 (R): HA 4.040 4.040 4.011 0.029 RESID 34 (R): C 180.000 180.000 179.148 0.852 RESID 34 (R): CA 59.400 59.400 59.837 -0.437 RESID 34 (R): CB 30.300 30.300 30.043 0.257 RESID 34 (R): H 8.250 8.250 7.926 0.324 RESID 35 (L): N 117.420 117.420 119.476 -2.056 RESID 35 (L): HA 4.170 4.170 4.155 0.015 RESID 35 (L): C 179.000 179.000 179.243 -0.243 RESID 35 (L): CA 58.000 58.000 57.780 0.220 RESID 35 (L): CB 40.800 40.800 41.617 -0.818 RESID 35 (L): H 8.340 8.340 7.689 0.651 RESID 36 (E): N 117.890 117.890 119.799 -1.909 RESID 36 (E): HA 4.020 4.020 3.899 0.121 RESID 36 (E): C 180.100 180.100 179.000 1.100 RESID 36 (E): CA 60.200 60.200 60.083 0.117 RESID 36 (E): CB 28.300 28.300 29.510 -1.210 RESID 36 (E): H 8.610 8.610 7.999 0.611 RESID 37 (R): N 121.100 121.100 118.478 2.622 RESID 37 (R): HA 4.240 4.240 4.113 0.127 RESID 37 (R): C 178.100 178.100 178.429 -0.329 RESID 37 (R): CA 58.500 58.500 59.199 -0.699 RESID 37 (R): CB 30.200 30.200 29.927 0.273 RESID 37 (R): H 7.980 7.980 8.270 -0.290 RESID 38 (S): N 115.420 115.420 116.161 -0.741 RESID 38 (S): HA 4.380 4.380 4.457 -0.077 RESID 38 (S): C 177.300 177.300 176.346 0.954 RESID 38 (S): CA 62.200 62.200 61.038 1.162 RESID 38 (S): CB 63.200 63.200 63.262 -0.062 RESID 38 (S): H 8.230 8.230 8.448 -0.218 RESID 39 (A): N 123.970 123.970 123.291 0.679 RESID 39 (A): HA 3.630 3.630 3.913 -0.283 RESID 39 (A): C 179.500 179.500 178.913 0.587 RESID 39 (A): CA 54.700 54.700 54.492 0.208 RESID 39 (A): CB 18.000 18.000 18.348 -0.348 RESID 39 (A): H 8.280 8.280 8.156 0.124 RESID 40 (K): N 121.690 121.690 118.967 2.723 RESID 40 (K): HA 4.090 4.090 4.021 0.069 RESID 40 (K): C 178.000 178.000 178.135 -0.135 RESID 40 (K): CA 58.400 58.400 59.160 -0.760 RESID 40 (K): CB 31.800 31.800 32.387 -0.587 RESID 40 (K): H 7.930 7.930 7.892 0.038 RESID 41 (D): N 118.730 118.730 118.782 -0.052 RESID 41 (D): HA 4.360 4.360 4.483 -0.123 RESID 41 (D): C 179.900 179.900 178.621 1.279 RESID 41 (D): CA 57.700 57.700 57.067 0.633 RESID 41 (D): CB 39.600 39.600 40.404 -0.804 RESID 41 (D): H 8.320 8.320 7.861 0.459 RESID 42 (I): N 118.180 118.180 119.440 -1.260 RESID 42 (I): HA 3.690 3.690 3.697 -0.007 RESID 42 (I): C 177.400 177.400 177.828 -0.428 RESID 42 (I): CA 65.200 65.200 65.190 0.010 RESID 42 (I): CB 37.900 37.900 37.677 0.223 RESID 42 (I): H 7.420 7.420 7.194 0.226 RESID 43 (T): N 113.360 113.360 112.300 1.060 RESID 43 (T): HA 3.770 3.770 3.988 -0.218 RESID 43 (T): C 177.800 177.800 176.684 1.116 RESID 43 (T): CA 66.400 66.400 65.948 0.452 RESID 43 (T): CB 67.400 67.400 68.415 -1.015 RESID 43 (T): H 7.610 7.610 7.594 0.016 RESID 44 (D): N 123.650 123.650 121.729 1.921 RESID 44 (D): HA 4.410 4.410 4.423 -0.013 RESID 44 (D): C 179.200 179.200 178.497 0.703 RESID 44 (D): CA 57.200 57.200 57.178 0.022 RESID 44 (D): CB 39.600 39.600 40.314 -0.714 RESID 44 (D): H 9.260 9.260 7.913 1.347 RESID 45 (E): N 123.560 123.560 119.056 4.504 RESID 45 (E): HA 4.370 4.370 4.196 0.174 RESID 45 (E): C 178.500 178.500 179.457 -0.957 RESID 45 (E): CA 58.200 58.200 58.712 -0.512 RESID 45 (E): CB 29.200 29.200 29.815 -0.615 RESID 45 (E): H 7.750 7.750 8.004 -0.254 RESID 46 (I): N 119.940 119.940 115.727 4.213 RESID 46 (I): HA 3.620 3.620 3.760 -0.140 RESID 46 (I): C 177.600 177.600 177.913 -0.313 RESID 46 (I): CA 65.600 65.600 64.280 1.320 RESID 46 (I): CB 37.000 37.000 37.050 -0.050 RESID 46 (I): H 8.360 8.360 7.467 0.893 RESID 47 (D): N 120.730 120.730 121.681 -0.951 RESID 47 (D): HA 4.400 4.400 4.308 0.092 RESID 47 (D): C 178.900 178.900 177.591 1.309 RESID 47 (D): CA 57.500 57.500 57.389 0.111 RESID 47 (D): CB 39.900 39.900 40.693 -0.793 RESID 47 (D): H 8.280 8.280 7.963 0.317 RESID 48 (A): N 123.870 123.870 120.734 3.136 RESID 48 (A): HA 4.120 4.120 4.021 0.099 RESID 48 (A): C 180.400 180.400 179.254 1.146 RESID 48 (A): CA 55.500 55.500 54.614 0.886 RESID 48 (A): CB 17.800 17.800 18.310 -0.510 RESID 48 (A): H 7.880 7.880 7.549 0.331 RESID 49 (I): N 121.970 121.970 118.473 3.497 RESID 49 (I): HA 3.730 3.730 3.613 0.117 RESID 49 (I): C 178.400 178.400 177.505 0.895 RESID 49 (I): CA 65.900 65.900 65.214 0.686 RESID 49 (I): CB 37.500 37.500 37.796 -0.296 RESID 49 (I): H 8.710 8.710 7.566 1.144 RESID 50 (K): N 119.820 119.820 118.466 1.354 RESID 50 (K): HA 3.880 3.880 3.497 0.383 RESID 50 (K): C 179.900 179.900 178.577 1.323 RESID 50 (K): CA 60.400 60.400 58.653 1.747 RESID 50 (K): CB 31.900 31.900 31.418 0.482 RESID 50 (K): H 8.540 8.540 7.602 0.938 RESID 51 (K): N 121.960 121.960 120.155 1.805 RESID 51 (K): HA 4.090 4.090 3.953 0.137 RESID 51 (K): C 179.200 179.200 178.775 0.425 RESID 51 (K): CA 59.300 59.300 59.344 -0.044 RESID 51 (K): CB 31.400 31.400 32.384 -0.984 RESID 51 (K): H 8.070 8.070 7.273 0.797 RESID 52 (D): N 121.710 121.710 119.096 2.614 RESID 52 (D): HA 4.470 4.470 4.489 -0.019 RESID 52 (D): C 178.500 178.500 178.870 -0.370 RESID 52 (D): CA 57.000 57.000 56.747 0.253 RESID 52 (D): CB 41.000 41.000 40.450 0.550 RESID 52 (D): H 8.340 8.340 8.082 0.258 RESID 53 (A): N 121.990 121.990 121.672 0.318 RESID 53 (A): HA 3.340 3.340 4.042 -0.702 RESID 53 (A): C 179.500 179.500 179.104 0.396 RESID 53 (A): CA 55.100 55.100 54.570 0.530 RESID 53 (A): CB 18.100 18.100 18.166 -0.066 RESID 53 (A): H 8.800 8.800 7.926 0.874 RESID 54 (A): N 119.970 119.970 120.720 -0.750 RESID 54 (A): HA 4.150 4.150 4.056 0.094 RESID 54 (A): C 181.600 181.600 178.736 2.864 RESID 54 (A): CA 54.700 54.700 54.107 0.593 RESID 54 (A): CB 17.800 17.800 18.264 -0.464 RESID 54 (A): H 7.730 7.730 7.320 0.410 RESID 55 (L): N 119.660 119.660 117.167 2.493 RESID 55 (L): HA 4.140 4.140 4.074 0.066 RESID 55 (L): C 179.100 179.100 177.414 1.686 RESID 55 (L): CA 57.000 57.000 56.350 0.650 RESID 55 (L): CB 41.900 41.900 41.918 -0.018 RESID 55 (L): H 7.660 7.660 7.332 0.328 RESID 56 (K): N 117.160 117.160 117.255 -0.095 RESID 56 (K): HA 4.210 4.210 4.449 -0.239 RESID 56 (K): C 176.600 176.600 176.223 0.377 RESID 56 (K): CA 56.100 56.100 54.487 1.613 RESID 56 (K): CB 33.200 33.200 33.522 -0.322 RESID 56 (K): H 7.610 7.610 7.352 0.258 RESID 57 (G): N 108.680 108.680 110.803 -2.123 RESID 57 (G): C 174.400 174.400 173.838 0.562 RESID 57 (G): CA 46.200 46.200 45.270 0.930 RESID 57 (G): H 7.710 7.710 8.481 -0.771 RESID 58 (V): N 121.000 121.000 124.281 -3.281 RESID 58 (V): HA 3.900 3.900 4.129 -0.229 RESID 58 (V): C 174.200 174.200 175.371 -1.171 RESID 58 (V): CA 61.500 61.500 60.737 0.763 RESID 58 (V): CB 32.800 32.800 35.256 -2.456 RESID 58 (V): H 7.990 7.990 7.493 0.497 RESID 59 (N): N 124.960 124.960 124.265 0.695 RESID 59 (N): HA 4.670 4.670 4.597 0.073 RESID 59 (N): C 175.700 175.700 174.495 1.205 RESID 59 (N): CA 51.600 51.600 53.324 -1.724 RESID 59 (N): CB 39.100 39.100 36.793 2.307 RESID 59 (N): H 8.460 8.460 8.622 -0.162 RESID 60 (F): N 124.460 124.460 121.709 2.751 RESID 60 (F): HA 4.140 4.140 4.208 -0.068 RESID 60 (F): C 177.000 177.000 175.566 1.434 RESID 60 (F): CA 60.400 60.400 60.658 -0.258 RESID 60 (F): CB 39.200 39.200 39.673 -0.473 RESID 60 (F): H 8.780 8.780 7.928 0.852 RESID 61 (D): N 119.270 119.270 118.622 0.648 RESID 61 (D): HA 4.490 4.490 4.663 -0.173 RESID 61 (D): C 177.000 177.000 174.750 2.250 RESID 61 (D): CA 55.500 55.500 53.614 1.885 RESID 61 (D): CB 40.000 40.000 40.145 -0.145 RESID 61 (D): H 8.400 8.400 8.229 0.171 RESID 62 (A): N 122.020 122.020 126.364 -4.344 RESID 62 (A): HA 4.200 4.200 4.396 -0.196 RESID 62 (A): C 178.300 178.300 176.944 1.356 RESID 62 (A): CA 52.900 52.900 52.283 0.617 RESID 62 (A): CB 18.500 18.500 19.921 -1.421 RESID 62 (A): H 7.740 7.740 7.661 0.079 RESID 63 (F): N 116.940 116.940 120.014 -3.074 RESID 63 (F): HA 4.380 4.380 4.163 0.217 RESID 63 (F): C 176.100 176.100 176.874 -0.774 RESID 63 (F): CA 58.300 58.300 58.415 -0.115 RESID 63 (F): CB 38.800 38.800 38.130 0.670 RESID 63 (F): H 7.730 7.730 7.720 0.010 RESID 64 (K): N 119.840 119.840 123.977 -4.137 RESID 64 (K): HA 4.220 4.220 4.159 0.061 RESID 64 (K): C 176.100 176.100 176.324 -0.224 RESID 64 (K): CA 56.600 56.600 58.017 -1.417 RESID 64 (K): CB 32.900 32.900 33.505 -0.605 RESID 64 (K): H 7.650 7.650 8.230 -0.580 RESID 65 (D): N 120.770 120.770 115.342 5.428 RESID 65 (D): HA 4.570 4.570 4.698 -0.128 RESID 65 (D): C 176.100 176.100 175.082 1.018 RESID 65 (D): CA 54.200 54.200 53.932 0.268 RESID 65 (D): CB 40.900 40.900 41.806 -0.906 RESID 65 (D): H 8.030 8.030 8.425 -0.395 RESID 66 (K): N 122.070 122.070 122.804 -0.734 RESID 66 (K): HA 4.280 4.280 4.363 -0.083 RESID 66 (K): C 176.800 176.800 177.145 -0.345 RESID 66 (K): CA 56.500 56.500 56.485 0.015 RESID 66 (K): CB 32.800 32.800 32.762 0.038 RESID 66 (K): H 8.180 8.180 8.321 -0.141 RESID 67 (K): N 122.170 122.170 122.029 0.141 RESID 67 (K): HA 4.350 4.350 4.449 -0.099 RESID 67 (K): C 177.000 177.000 176.707 0.293 RESID 67 (K): CA 56.600 56.600 56.286 0.314 RESID 67 (K): CB 32.800 32.800 33.047 -0.248 RESID 67 (K): H 8.460 8.460 8.406 0.054 RESID 68 (T): N 114.390 114.390 114.590 -0.200 RESID 68 (T): HA 4.330 4.330 4.110 0.220 RESID 68 (T): C 175.200 175.200 173.950 1.250 RESID 68 (T): CA 62.000 62.000 62.146 -0.146 RESID 68 (T): CB 69.900 69.900 68.724 1.176 RESID 68 (T): H 8.120 8.120 7.669 0.451 RESID 69 (G): N 111.200 111.200 113.007 -1.807 RESID 69 (G): CA 45.200 45.200 44.570 0.630 RESID 69 (G): H 8.450 8.450 8.237 0.213 RESID 70 (S): CA 58.400 58.400 58.028 0.372 RESID 70 (S): CB 64.000 64.000 63.996 0.004 RESID 71 (G): N 111.200 111.200 111.302 -0.102 RESID 71 (G): CA 45.000 45.000 45.900 -0.900 RESID 71 (G): H 8.580 8.580 8.646 -0.066 RESID 72 (V): N 118.910 118.910 117.116 1.794 RESID 72 (V): HA 4.130 4.130 4.601 -0.471 RESID 72 (V): C 176.100 176.100 174.701 1.399 RESID 72 (V): CA 62.100 62.100 61.358 0.742 RESID 72 (V): CB 32.500 32.500 33.150 -0.650 RESID 72 (V): H 7.860 7.860 7.765 0.095 RESID 73 (S): N 118.500 118.500 121.768 -3.268 RESID 73 (S): C 176.100 176.100 174.943 1.157 RESID 73 (S): CA 58.300 58.300 59.284 -0.984 RESID 73 (S): CB 63.800 63.800 63.650 0.150 RESID 73 (S): H 8.300 8.300 8.786 -0.486 RESID 74 (E): N 122.560 122.560 122.514 0.046 RESID 74 (E): HA 4.270 4.270 4.390 -0.120 RESID 74 (E): CA 55.700 55.700 57.045 -1.345 RESID 74 (E): CB 30.500 30.500 30.588 -0.088 RESID 74 (E): H 8.360 8.360 8.638 -0.278 RESID 75 (N): N 122.830 122.830 113.595 9.235 RESID 75 (N): HA 4.820 4.820 4.794 0.026 RESID 75 (N): C 174.800 174.800 173.241 1.559 RESID 75 (N): CA 51.400 51.400 52.285 -0.885 RESID 75 (N): CB 39.200 39.200 36.709 2.491 RESID 75 (N): H 8.450 8.450 7.815 0.635 RESID 76 (P): HA 4.180 4.180 4.224 -0.044 RESID 76 (P): CA 65.200 65.200 64.885 0.315 RESID 76 (P): CB 32.000 32.000 31.917 0.083 RESID 77 (F): N 118.060 118.060 118.283 -0.223 RESID 77 (F): HA 4.270 4.270 4.248 0.022 RESID 77 (F): C 177.500 177.500 177.634 -0.134 RESID 77 (F): CA 61.500 61.500 61.895 -0.395 RESID 77 (F): CB 39.400 39.400 39.230 0.170 RESID 77 (F): H 8.430 8.430 8.102 0.328 RESID 78 (I): N 119.350 119.350 119.252 0.098 RESID 78 (I): HA 3.500 3.500 3.697 -0.197 RESID 78 (I): C 177.400 177.400 177.732 -0.332 RESID 78 (I): CA 63.500 63.500 65.314 -1.814 RESID 78 (I): CB 37.000 37.000 37.824 -0.824 RESID 78 (I): H 7.540 7.540 8.002 -0.462 RESID 79 (L): N 118.450 118.450 120.034 -1.584 RESID 79 (L): HA 4.150 4.150 3.833 0.317 RESID 79 (L): C 179.200 179.200 179.265 -0.065 RESID 79 (L): CA 57.800 57.800 58.093 -0.293 RESID 79 (L): CB 41.100 41.100 41.232 -0.132 RESID 79 (L): H 7.260 7.260 7.586 -0.326 RESID 80 (E): N 117.980 117.980 117.406 0.574 RESID 80 (E): HA 3.650 3.650 3.935 -0.285 RESID 80 (E): C 178.700 178.700 178.983 -0.283 RESID 80 (E): CA 59.300 59.300 59.016 0.284 RESID 80 (E): CB 29.500 29.500 29.447 0.053 RESID 80 (E): H 7.890 7.890 8.156 -0.266 RESID 81 (A): N 122.040 122.040 122.393 -0.353 RESID 81 (A): HA 3.800 3.800 3.998 -0.198 RESID 81 (A): C 179.500 179.500 179.083 0.417 RESID 81 (A): CA 55.200 55.200 54.863 0.337 RESID 81 (A): CB 18.800 18.800 18.209 0.591 RESID 81 (A): H 8.400 8.400 7.714 0.686 RESID 82 (K): N 116.000 116.000 118.055 -2.055 RESID 82 (K): HA 3.850 3.850 4.062 -0.212 RESID 82 (K): C 180.300 180.300 178.762 1.538 RESID 82 (K): CA 61.100 61.100 59.090 2.010 RESID 82 (K): CB 32.200 32.200 32.425 -0.225 RESID 82 (K): H 8.000 8.000 8.210 -0.210 RESID 83 (V): N 122.920 122.920 118.191 4.729 RESID 83 (V): HA 3.330 3.330 3.715 -0.385 RESID 83 (V): C 178.300 178.300 178.078 0.222 RESID 83 (V): CA 67.900 67.900 65.570 2.330 RESID 83 (V): CB 31.200 31.200 31.744 -0.544 RESID 83 (V): H 8.110 8.110 7.446 0.664 RESID 84 (R): N 121.770 121.770 119.831 1.939 RESID 84 (R): C 179.500 179.500 178.558 0.942 RESID 84 (R): CA 59.200 59.200 59.255 -0.055 RESID 84 (R): CB 30.800 30.800 29.866 0.934 RESID 84 (R): H 8.710 8.710 7.508 1.202 RESID 85 (A): N 119.450 119.450 121.062 -1.612 RESID 85 (A): HA 3.890 3.890 4.108 -0.218 RESID 85 (A): C 179.500 179.500 178.798 0.702 RESID 85 (A): CA 55.000 55.000 55.211 -0.211 RESID 85 (A): CB 19.000 19.000 18.584 0.416 RESID 85 (A): H 8.700 8.700 7.799 0.901 RESID 86 (T): N 106.650 106.650 110.585 -3.935 RESID 86 (T): HA 3.970 3.970 4.032 -0.062 RESID 86 (T): C 177.700 177.700 176.890 0.810 RESID 86 (T): CA 66.000 66.000 65.850 0.150 RESID 86 (T): CB 68.200 68.200 68.559 -0.359 RESID 86 (T): H 8.150 8.150 7.744 0.406 RESID 87 (T): N 120.430 120.430 119.835 0.595 RESID 87 (T): HA 4.050 4.050 4.059 -0.009 RESID 87 (T): C 176.800 176.800 176.357 0.443 RESID 87 (T): CA 67.300 67.300 67.692 -0.392 RESID 87 (T): CB 68.600 68.600 68.391 0.209 RESID 87 (T): H 7.920 7.920 7.499 0.421 RESID 88 (V): N 119.230 119.230 120.766 -1.536 RESID 88 (V): HA 3.980 3.980 3.698 0.282 RESID 88 (V): C 178.500 178.500 177.500 1.000 RESID 88 (V): CA 65.600 65.600 66.455 -0.855 RESID 88 (V): CB 31.700 31.700 31.493 0.207 RESID 88 (V): H 7.380 7.380 7.351 0.029 RESID 89 (A): N 124.260 124.260 121.584 2.676 RESID 89 (A): HA 4.250 4.250 3.898 0.352 RESID 89 (A): C 179.900 179.900 179.178 0.722 RESID 89 (A): CA 54.900 54.900 55.614 -0.713 RESID 89 (A): CB 19.500 19.500 17.946 1.554 RESID 89 (A): H 8.390 8.390 7.727 0.663 RESID 90 (E): N 120.180 120.180 118.641 1.539 RESID 90 (E): HA 3.720 3.720 3.946 -0.226 RESID 90 (E): C 177.600 177.600 178.808 -1.208 RESID 90 (E): CA 59.900 59.900 59.406 0.494 RESID 90 (E): CB 28.300 28.300 29.344 -1.044 RESID 90 (E): H 8.520 8.520 8.303 0.217 RESID 91 (K): N 116.340 116.340 118.147 -1.807 RESID 91 (K): HA 3.960 3.960 4.022 -0.062 RESID 91 (K): C 179.200 179.200 179.126 0.074 RESID 91 (K): CA 59.800 59.800 58.657 1.143 RESID 91 (K): CB 32.000 32.000 31.994 0.006 RESID 91 (K): H 7.210 7.210 7.443 -0.233 RESID 92 (F): N 120.990 120.990 119.941 1.049 RESID 92 (F): HA 4.510 4.510 4.238 0.272 RESID 92 (F): C 175.100 175.100 177.380 -2.280 RESID 92 (F): CA 59.800 59.800 61.076 -1.276 RESID 92 (F): CB 39.200 39.200 38.917 0.283 RESID 92 (F): H 7.180 7.180 7.874 -0.694 RESID 93 (V): N 120.330 120.330 118.837 1.493 RESID 93 (V): HA 3.090 3.090 3.509 -0.419 RESID 93 (V): C 177.500 177.500 177.608 -0.108 RESID 93 (V): CA 66.900 66.900 66.835 0.065 RESID 93 (V): CB 31.400 31.400 31.283 0.117 RESID 93 (V): H 7.930 7.930 7.519 0.411 RESID 94 (I): N 120.410 120.410 118.899 1.511 RESID 94 (I): HA 3.830 3.830 3.574 0.256 RESID 94 (I): C 177.700 177.700 177.283 0.417 RESID 94 (I): CA 65.000 65.000 64.937 0.063 RESID 94 (I): CB 37.300 37.300 37.050 0.250 RESID 94 (I): H 8.180 8.180 7.191 0.989 RESID 95 (A): N 122.440 122.440 122.559 -0.119 RESID 95 (A): HA 3.960 3.960 3.932 0.028 RESID 95 (A): C 179.600 179.600 179.554 0.046 RESID 95 (A): CA 55.900 55.900 55.004 0.896 RESID 95 (A): CB 17.200 17.200 17.892 -0.692 RESID 95 (A): H 7.340 7.340 7.426 -0.086 RESID 96 (I): N 119.330 119.330 120.259 -0.929 RESID 96 (I): HA 3.440 3.440 3.663 -0.223 RESID 96 (I): C 177.400 177.400 177.935 -0.535 RESID 96 (I): CA 62.800 62.800 64.009 -1.209 RESID 96 (I): CB 34.400 34.400 37.278 -2.878 RESID 96 (I): H 7.820 7.820 7.282 0.538 RESID 97 (E): N 118.440 118.440 120.600 -2.160 RESID 97 (E): HA 3.690 3.690 3.878 -0.188 RESID 97 (E): C 180.500 180.500 178.780 1.720 RESID 97 (E): CA 59.700 59.700 59.688 0.012 RESID 97 (E): CB 29.700 29.700 29.349 0.351 RESID 97 (E): H 8.380 8.380 7.620 0.760 RESID 98 (E): N 120.470 120.470 119.928 0.542 RESID 98 (E): HA 3.940 3.940 3.997 -0.057 RESID 98 (E): C 180.600 180.600 179.038 1.562 RESID 98 (E): CA 59.700 59.700 59.450 0.250 RESID 98 (E): CB 30.200 30.200 29.670 0.530 RESID 98 (E): H 8.800 8.800 8.539 0.261 RESID 99 (E): N 119.230 119.230 118.681 0.549 RESID 99 (E): HA 4.140 4.140 4.058 0.082 RESID 99 (E): C 178.900 178.900 179.006 -0.106 RESID 99 (E): CA 58.600 58.600 58.797 -0.197 RESID 99 (E): CB 29.300 29.300 29.266 0.034 RESID 99 (E): H 8.840 8.840 8.464 0.376 RESID 100 (A): N 121.950 121.950 122.203 -0.253 RESID 100 (A): HA 4.000 4.000 4.191 -0.191 RESID 100 (A): C 179.000 179.000 179.792 -0.792 RESID 100 (A): CA 56.300 56.300 55.313 0.987 RESID 100 (A): CB 16.800 16.800 18.204 -1.405 RESID 100 (A): H 9.400 9.400 8.240 1.160 RESID 101 (T): N 111.820 111.820 114.353 -2.533 RESID 101 (T): HA 3.750 3.750 4.039 -0.289 RESID 101 (T): CA 67.500 67.500 66.362 1.138 RESID 101 (T): CB 68.600 68.600 68.531 0.069 RESID 101 (T): H 7.770 7.770 7.730 0.040 RESID 102 (K): N 122.940 122.940 121.479 1.461 RESID 102 (K): HA 4.090 4.090 4.184 -0.094 RESID 102 (K): CA 59.200 59.200 58.605 0.595 RESID 102 (K): CB 32.500 32.500 32.213 0.287 RESID 102 (K): H 7.870 7.870 7.645 0.225 RESID 103 (L): N 117.690 117.690 118.812 -1.122 RESID 103 (L): HA 4.490 4.490 4.331 0.159 RESID 103 (L): C 178.140 178.140 176.385 1.755 RESID 103 (L): CA 54.000 54.000 54.907 -0.908 RESID 103 (L): CB 43.100 43.100 42.511 0.589 RESID 103 (L): H 7.550 7.550 7.892 -0.342 RESID 104 (K): N 122.210 122.210 120.167 2.043 RESID 104 (K): HA 3.930 3.930 4.216 -0.286 RESID 104 (K): C 178.000 178.000 176.476 1.524 RESID 104 (K): CA 61.300 61.300 57.598 3.702 RESID 104 (K): CB 32.800 32.800 31.491 1.310 RESID 104 (K): H 7.500 7.500 7.532 -0.032 RESID 105 (E): N 114.920 114.920 122.730 -7.810 RESID 105 (E): HA 4.560 4.560 4.445 0.115 RESID 105 (E): C 177.900 177.900 177.512 0.388 RESID 105 (E): CA 57.660 57.660 57.700 -0.040 RESID 105 (E): CB 30.400 30.400 30.938 -0.538 RESID 105 (E): H 8.780 8.780 8.875 -0.095 RESID 106 (T): N 107.260 107.260 113.644 -6.384 RESID 106 (T): HA 4.550 4.550 4.374 0.176 RESID 106 (T): C 176.300 176.300 175.854 0.446 RESID 106 (T): CA 61.900 61.900 62.133 -0.233 RESID 106 (T): CB 70.400 70.400 69.941 0.459 RESID 106 (T): H 7.570 7.570 8.264 -0.694 RESID 107 (G): N 112.110 112.110 112.056 0.054 RESID 107 (G): C 172.800 172.800 175.130 -2.330 RESID 107 (G): CA 45.400 45.400 45.636 -0.236 RESID 107 (G): H 9.000 9.000 8.553 0.447 RESID 108 (S): N 119.030 119.030 114.647 4.383 RESID 108 (S): CA 56.300 56.300 59.698 -3.398 RESID 108 (S): CB 66.300 66.300 63.853 2.447 RESID 108 (S): H 8.950 8.950 8.336 0.614 RESID 109 (S): HA 4.480 4.480 4.741 -0.261 RESID 109 (S): C 177.000 177.000 176.652 0.348 RESID 109 (S): CA 61.600 61.600 58.913 2.687 RESID 109 (S): CB 62.900 62.900 63.300 -0.400 RESID 110 (G): N 108.100 108.100 110.884 -2.784 RESID 110 (G): C 177.100 177.100 175.734 1.366 RESID 110 (G): CA 46.200 46.200 47.103 -0.903 RESID 110 (G): H 8.480 8.480 8.491 -0.011 RESID 111 (E): N 123.040 123.040 122.395 0.645 RESID 111 (E): HA 3.690 3.690 3.942 -0.252 RESID 111 (E): C 177.700 177.700 178.503 -0.803 RESID 111 (E): CA 59.500 59.500 58.833 0.667 RESID 111 (E): CB 28.700 28.700 29.115 -0.415 RESID 111 (E): H 7.560 7.560 7.700 -0.140 RESID 112 (F): N 118.270 118.270 117.629 0.641 RESID 112 (F): HA 4.420 4.420 4.367 0.053 RESID 112 (F): C 178.600 178.600 178.067 0.533 RESID 112 (F): CA 61.100 61.100 60.716 0.384 RESID 112 (F): CB 37.900 37.900 38.602 -0.702 RESID 112 (F): H 7.200 7.200 7.338 -0.138 RESID 113 (S): N 115.980 115.980 115.470 0.510 RESID 113 (S): HA 4.290 4.290 4.145 0.145 RESID 113 (S): C 178.600 178.600 176.588 2.012 RESID 113 (S): CA 62.700 62.700 61.619 1.081 RESID 113 (S): CB 62.800 62.800 63.028 -0.228 RESID 113 (S): H 8.830 8.830 7.720 1.110 RESID 114 (A): N 123.130 123.130 122.959 0.171 RESID 114 (A): HA 4.380 4.380 4.101 0.279 RESID 114 (A): C 181.300 181.300 179.357 1.943 RESID 114 (A): CA 54.700 54.700 54.962 -0.262 RESID 114 (A): CB 18.400 18.400 18.259 0.141 RESID 114 (A): H 7.580 7.580 7.758 -0.178 RESID 115 (M): N 118.700 118.700 118.915 -0.215 RESID 115 (M): HA 3.980 3.980 4.229 -0.249 RESID 115 (M): C 178.000 178.000 177.779 0.221 RESID 115 (M): CA 61.000 61.000 57.866 3.134 RESID 115 (M): CB 31.400 31.400 32.533 -1.133 RESID 115 (M): H 7.880 7.880 7.662 0.218 RESID 116 (Y): N 119.200 119.200 119.916 -0.716 RESID 116 (Y): HA 4.280 4.280 4.104 0.176 RESID 116 (Y): C 176.300 176.300 177.362 -1.062 RESID 116 (Y): CA 62.100 62.100 61.605 0.495 RESID 116 (Y): CB 38.300 38.300 38.255 0.045 RESID 116 (Y): H 7.870 7.870 7.913 -0.043 RESID 117 (D): N 120.210 120.210 119.572 0.638 RESID 117 (D): HA 4.190 4.190 4.493 -0.303 RESID 117 (D): C 179.000 179.000 178.574 0.426 RESID 117 (D): CA 57.700 57.700 57.145 0.555 RESID 117 (D): CB 40.000 40.000 40.541 -0.541 RESID 117 (D): H 8.720 8.720 7.756 0.964 RESID 118 (L): N 118.420 118.420 120.077 -1.657 RESID 118 (L): HA 4.210 4.210 4.118 0.092 RESID 118 (L): C 178.600 178.600 179.122 -0.522 RESID 118 (L): CA 57.700 57.700 57.964 -0.264 RESID 118 (L): CB 43.100 43.100 41.703 1.397 RESID 118 (L): H 7.510 7.510 7.823 -0.313 RESID 119 (M): N 118.470 118.470 118.414 0.056 RESID 119 (M): HA 3.990 3.990 4.158 -0.168 RESID 119 (M): C 177.500 177.500 178.099 -0.599 RESID 119 (M): CA 60.500 60.500 57.738 2.762 RESID 119 (M): CB 33.900 33.900 32.060 1.839 RESID 119 (M): H 7.820 7.820 7.646 0.174 RESID 120 (F): N 119.580 119.580 120.408 -0.828 RESID 120 (F): HA 3.810 3.810 4.113 -0.303 RESID 120 (F): C 178.800 178.800 177.145 1.655 RESID 120 (F): CA 61.800 61.800 61.250 0.550 RESID 120 (F): CB 39.200 39.200 39.387 -0.187 RESID 120 (F): H 8.940 8.940 7.699 1.241 RESID 121 (E): N 119.940 119.940 119.034 0.906 RESID 121 (E): HA 3.880 3.880 3.984 -0.104 RESID 121 (E): C 180.800 180.800 179.443 1.357 RESID 121 (E): CA 59.800 59.800 59.289 0.511 RESID 121 (E): CB 29.200 29.200 29.667 -0.467 RESID 121 (E): H 8.690 8.690 8.393 0.297 RESID 122 (V): N 115.350 115.350 119.320 -3.970 RESID 122 (V): HA 3.740 3.740 3.761 -0.021 RESID 122 (V): C 176.500 176.500 176.668 -0.168 RESID 122 (V): CA 64.500 64.500 64.156 0.343 RESID 122 (V): CB 31.300 31.300 31.214 0.086 RESID 122 (V): H 8.210 8.210 8.142 0.068 RESID 123 (S): N 115.450 115.450 114.441 1.009 RESID 123 (S): HA 4.270 4.270 4.136 0.134 RESID 123 (S): C 174.700 174.700 176.035 -1.335 RESID 123 (S): CA 62.000 62.000 60.608 1.393 RESID 123 (S): H 7.520 7.520 7.555 -0.035 RESID 124 (K): N 120.310 120.310 121.109 -0.799 RESID 124 (K): HA 3.970 3.970 4.165 -0.195 RESID 124 (K): C 176.600 176.600 176.493 0.107 RESID 124 (K): CA 61.100 61.100 60.081 1.019 RESID 124 (K): CB 28.500 28.500 30.424 -1.924 RESID 124 (K): H 6.930 6.930 7.191 -0.261 RESID 125 (P): HA 4.260 4.260 4.210 0.050 RESID 125 (P): CA 65.200 65.200 65.379 -0.179 RESID 125 (P): CB 30.600 30.600 31.220 -0.620 RESID 126 (L): N 116.020 116.020 119.319 -3.299 RESID 126 (L): HA 3.880 3.880 3.985 -0.105 RESID 126 (L): C 177.900 177.900 179.119 -1.219 RESID 126 (L): CA 57.700 57.700 58.012 -0.312 RESID 126 (L): CB 41.800 41.800 41.065 0.735 RESID 126 (L): H 6.520 6.520 7.551 -1.031 RESID 127 (Q): N 120.500 120.500 117.777 2.723 RESID 127 (Q): C 180.600 180.600 178.697 1.903 RESID 127 (Q): CA 58.300 58.300 58.565 -0.265 RESID 127 (Q): CB 29.000 29.000 27.678 1.322 RESID 127 (Q): H 8.160 8.160 7.823 0.337 RESID 128 (K): N 120.000 120.000 118.764 1.236 RESID 128 (K): HA 4.050 4.050 4.044 0.006 RESID 128 (K): C 177.100 177.100 177.499 -0.399 RESID 128 (K): CA 58.500 58.500 58.383 0.117 RESID 128 (K): CB 31.400 31.400 32.236 -0.836 RESID 128 (K): H 7.810 7.810 7.591 0.219 RESID 129 (L): N 118.530 118.530 115.357 3.173 RESID 129 (L): HA 3.970 3.970 4.411 -0.441 RESID 129 (L): C 175.200 175.200 176.297 -1.097 RESID 129 (L): CA 54.500 54.500 54.194 0.306 RESID 129 (L): CB 42.400 42.400 42.746 -0.346 RESID 129 (L): H 7.220 7.220 8.047 -0.827 RESID 130 (G): N 101.490 101.490 106.439 -4.949 RESID 130 (G): C 174.800 174.800 175.214 -0.414 RESID 130 (G): CA 45.100 45.100 45.188 -0.088 RESID 130 (G): H 7.560 7.560 7.438 0.122 RESID 131 (I): N 121.340 121.340 119.704 1.636 RESID 131 (I): HA 4.150 4.150 3.888 0.262 RESID 131 (I): C 174.300 174.300 175.364 -1.064 RESID 131 (I): CA 60.400 60.400 60.699 -0.299 RESID 131 (I): CB 35.200 35.200 37.295 -2.095 RESID 131 (I): H 7.290 7.290 7.272 0.018 RESID 132 (Q): N 125.650 125.650 120.085 5.565 RESID 132 (Q): HA 4.010 4.010 4.031 -0.021 RESID 132 (Q): C 176.800 176.800 176.134 0.666 RESID 132 (Q): CA 57.600 57.600 57.757 -0.157 RESID 132 (Q): CB 29.000 29.000 28.468 0.531 RESID 132 (Q): H 8.080 8.080 7.898 0.182 RESID 133 (E): N 114.890 114.890 122.776 -7.886 RESID 133 (E): HA 4.150 4.150 4.190 -0.040 RESID 133 (E): C 177.100 177.100 176.645 0.455 RESID 133 (E): CA 57.100 57.100 57.305 -0.205 RESID 133 (E): CB 27.300 27.300 29.665 -2.365 RESID 133 (E): H 9.270 9.270 8.842 0.428 RESID 134 (M): N 121.210 121.210 119.890 1.320 RESID 134 (M): HA 4.350 4.350 4.269 0.081 RESID 134 (M): C 177.500 177.500 178.274 -0.774 RESID 134 (M): CA 57.900 57.900 59.295 -1.395 RESID 134 (M): CB 33.300 33.300 31.652 1.648 RESID 134 (M): H 7.620 7.620 8.299 -0.679 RESID 135 (T): N 113.170 113.170 112.613 0.557 RESID 135 (T): HA 3.920 3.920 4.045 -0.125 RESID 135 (T): C 176.400 176.400 176.705 -0.305 RESID 135 (T): CA 65.900 65.900 66.236 -0.335 RESID 135 (T): CB 68.200 68.200 67.997 0.203 RESID 135 (T): H 8.320 8.320 8.381 -0.061 RESID 136 (K): N 123.440 123.440 121.853 1.587 RESID 136 (K): HA 3.930 3.930 4.208 -0.278 RESID 136 (K): C 177.600 177.600 178.382 -0.782 RESID 136 (K): CA 58.300 58.300 59.640 -1.340 RESID 136 (K): CB 32.000 32.000 32.086 -0.086 RESID 136 (K): H 8.060 8.060 7.775 0.285 RESID 137 (T): N 114.590 114.590 118.054 -3.464 RESID 137 (T): HA 4.000 4.000 4.050 -0.050 RESID 137 (T): C 176.800 176.800 176.629 0.171 RESID 137 (T): CA 67.600 67.600 67.263 0.337 RESID 137 (T): CB 69.200 69.200 68.572 0.628 RESID 137 (T): H 7.950 7.950 8.701 -0.751 RESID 138 (V): N 119.080 119.080 120.479 -1.399 RESID 138 (V): HA 3.820 3.820 3.704 0.116 RESID 138 (V): C 176.900 176.900 177.249 -0.349 RESID 138 (V): CA 66.800 66.800 66.108 0.693 RESID 138 (V): CB 32.500 32.500 31.655 0.845 RESID 138 (V): H 7.320 7.320 8.522 -1.202 RESID 139 (S): N 116.630 116.630 115.289 1.341 RESID 139 (S): HA 4.680 4.680 4.390 0.290 RESID 139 (S): C 179.000 179.000 176.597 2.403 RESID 139 (S): CA 61.400 61.400 61.422 -0.022 RESID 139 (S): CB 62.800 62.800 62.863 -0.063 RESID 139 (S): H 8.990 8.990 7.722 1.268 RESID 140 (D): N 124.220 124.220 121.786 2.434 RESID 140 (D): HA 4.360 4.360 4.459 -0.099 RESID 140 (D): C 179.900 179.900 178.240 1.660 RESID 140 (D): CA 57.300 57.300 56.977 0.323 RESID 140 (D): CB 39.500 39.500 40.505 -1.005 RESID 140 (D): H 9.480 9.480 8.476 1.004 RESID 141 (A): N 121.420 121.420 121.265 0.155 RESID 141 (A): HA 4.280 4.280 4.235 0.045 RESID 141 (A): C 179.800 179.800 179.156 0.644 RESID 141 (A): CA 54.400 54.400 54.824 -0.424 RESID 141 (A): CB 19.000 19.000 18.448 0.552 RESID 141 (A): H 7.340 7.340 7.858 -0.518 RESID 142 (A): N 121.680 121.680 121.006 0.674 RESID 142 (A): HA 4.130 4.130 4.116 0.014 RESID 142 (A): C 178.800 178.800 179.250 -0.450 RESID 142 (A): CA 53.200 53.200 54.456 -1.256 RESID 142 (A): CB 18.300 18.300 18.368 -0.068 RESID 142 (A): H 7.890 7.890 7.495 0.395 RESID 143 (E): N 117.690 117.690 117.688 0.002 RESID 143 (E): HA 3.940 3.940 4.079 -0.139 RESID 143 (E): C 178.100 178.100 178.491 -0.391 RESID 143 (E): CA 58.700 58.700 58.483 0.217 RESID 143 (E): CB 29.500 29.500 29.743 -0.243 RESID 143 (E): H 7.500 7.500 7.932 -0.432 RESID 144 (E): N 115.680 115.680 118.888 -3.208 RESID 144 (E): HA 4.160 4.160 4.228 -0.068 RESID 144 (E): C 176.100 176.100 176.734 -0.634 RESID 144 (E): CA 56.900 56.900 57.783 -0.883 RESID 144 (E): CB 31.100 31.100 30.561 0.539 RESID 144 (E): H 6.970 6.970 7.744 -0.774 RESID 145 (N): N 117.750 117.750 116.750 1.000 RESID 145 (N): HA 4.990 4.990 5.132 -0.142 RESID 145 (N): C 185.300 185.300 173.004 12.296 RESID 145 (N): CA 50.200 50.200 51.005 -0.805 RESID 145 (N): CB 41.100 41.100 40.836 0.264 RESID 145 (N): H 7.670 7.670 8.211 -0.541 RESID 146 (P): HA 4.630 4.630 4.669 -0.039 RESID 146 (P): CA 61.000 61.000 61.784 -0.784 RESID 146 (P): CB 31.300 31.300 31.166 0.134 RESID 147 (P): HA 4.440 4.440 4.205 0.235 RESID 147 (P): CA 62.900 62.900 63.801 -0.901 RESID 147 (P): CB 28.400 28.400 30.948 -2.548 RESID 148 (T): N 106.090 106.090 115.885 -9.795 RESID 148 (T): HA 4.530 4.530 4.527 0.003 RESID 148 (T): C 174.300 174.300 174.106 0.194 RESID 148 (T): CA 61.200 61.200 62.457 -1.257 RESID 148 (T): CB 68.600 68.600 70.491 -1.891 RESID 148 (T): H 7.800 7.800 8.226 -0.426 RESID 149 (T): N 108.650 108.650 114.874 -6.224 RESID 149 (T): HA 4.170 4.170 4.562 -0.392 RESID 149 (T): C 173.100 173.100 173.399 -0.299 RESID 149 (T): CA 58.800 58.800 59.965 -1.165 RESID 149 (T): CB 73.100 73.100 72.317 0.783 RESID 149 (T): H 7.350 7.350 7.228 0.122 RESID 150 (A): N 123.270 123.270 123.912 -0.642 RESID 150 (A): HA 3.020 3.020 3.065 -0.045 RESID 150 (A): CA 55.000 55.000 54.691 0.309 RESID 150 (A): CB 18.700 18.700 18.453 0.247 RESID 150 (A): H 7.750 7.750 8.350 -0.600 RESID 151 (Q): N 114.920 114.920 117.263 -2.343 RESID 151 (Q): HA 3.750 3.750 4.031 -0.281 RESID 151 (Q): C 178.400 178.400 178.159 0.241 RESID 151 (Q): CA 58.800 58.800 58.415 0.385 RESID 151 (Q): CB 27.200 27.200 28.176 -0.976 RESID 151 (Q): H 8.300 8.300 8.680 -0.380 RESID 152 (G): N 107.280 107.280 106.713 0.567 RESID 152 (G): C 174.900 174.900 175.922 -1.022 RESID 152 (G): CA 47.200 47.200 47.145 0.055 RESID 152 (G): H 7.920 7.920 8.290 -0.370 RESID 153 (V): N 119.440 119.440 122.748 -3.308 RESID 153 (V): HA 3.470 3.470 3.724 -0.254 RESID 153 (V): C 177.700 177.700 177.646 0.054 RESID 153 (V): CA 67.800 67.800 65.777 2.023 RESID 153 (V): CB 31.700 31.700 31.599 0.101 RESID 153 (V): H 7.390 7.390 7.155 0.235 RESID 154 (L): N 118.990 118.990 120.485 -1.495 RESID 154 (L): HA 3.910 3.910 3.816 0.094 RESID 154 (L): C 180.400 180.400 178.871 1.529 RESID 154 (L): CA 58.300 58.300 58.971 -0.671 RESID 154 (L): CB 41.000 41.000 41.255 -0.255 RESID 154 (L): H 8.640 8.640 7.513 1.127 RESID 155 (E): N 120.980 120.980 119.363 1.617 RESID 155 (E): HA 4.120 4.120 3.963 0.157 RESID 155 (E): C 179.400 179.400 179.208 0.192 RESID 155 (E): CA 58.900 58.900 59.841 -0.941 RESID 155 (E): CB 29.200 29.200 29.238 -0.038 RESID 155 (E): H 8.000 8.000 7.719 0.281 RESID 156 (I): N 121.830 121.830 119.832 1.998 RESID 156 (I): HA 3.580 3.580 3.871 -0.291 RESID 156 (I): C 178.000 178.000 178.255 -0.255 RESID 156 (I): CA 65.500 65.500 62.954 2.546 RESID 156 (I): CB 39.600 39.600 36.488 3.112 RESID 156 (I): H 8.040 8.040 7.222 0.818 RESID 157 (A): N 121.470 121.470 123.827 -2.357 RESID 157 (A): HA 3.900 3.900 3.945 -0.045 RESID 157 (A): C 178.800 178.800 179.805 -1.005 RESID 157 (A): CA 55.300 55.300 55.400 -0.100 RESID 157 (A): CB 18.100 18.100 18.222 -0.122 RESID 157 (A): H 8.950 8.950 8.717 0.233 RESID 158 (K): N 118.470 118.470 118.185 0.285 RESID 158 (K): HA 3.910 3.910 3.948 -0.038 RESID 158 (K): C 179.300 179.300 178.908 0.392 RESID 158 (K): CA 59.500 59.500 59.734 -0.234 RESID 158 (K): CB 31.400 31.400 32.368 -0.968 RESID 158 (K): H 8.000 8.000 8.118 -0.118 RESID 159 (K): N 118.000 118.000 120.225 -2.225 RESID 159 (K): HA 4.050 4.050 4.073 -0.023 RESID 159 (K): C 180.200 180.200 179.322 0.878 RESID 159 (K): CA 59.500 59.500 59.293 0.207 RESID 159 (K): CB 30.900 30.900 32.304 -1.404 RESID 159 (K): H 7.530 7.530 7.969 -0.439 RESID 160 (M): N 120.990 120.990 119.490 1.500 RESID 160 (M): HA 3.800 3.800 4.126 -0.326 RESID 160 (M): C 177.400 177.400 178.096 -0.696 RESID 160 (M): CA 60.600 60.600 60.044 0.556 RESID 160 (M): CB 31.800 31.800 32.789 -0.989 RESID 160 (M): H 8.660 8.660 8.521 0.139 RESID 161 (R): N 119.480 119.480 119.091 0.389 RESID 161 (R): HA 3.800 3.800 3.926 -0.126 RESID 161 (R): C 177.900 177.900 178.311 -0.411 RESID 161 (R): CA 60.600 60.600 59.739 0.861 RESID 161 (R): CB 29.800 29.800 30.280 -0.480 RESID 161 (R): H 9.280 9.280 8.320 0.960 RESID 162 (E): N 118.700 118.700 119.438 -0.738 RESID 162 (E): HA 4.000 4.000 4.046 -0.046 RESID 162 (E): C 179.100 179.100 178.564 0.536 RESID 162 (E): CA 59.800 59.800 59.440 0.360 RESID 162 (E): CB 29.500 29.500 29.577 -0.077 RESID 162 (E): H 8.430 8.430 8.363 0.067 RESID 163 (K): N 119.310 119.310 119.230 0.080 RESID 163 (K): HA 4.210 4.210 4.110 0.100 RESID 163 (K): C 177.900 177.900 179.294 -1.394 RESID 163 (K): CA 58.900 58.900 58.830 0.070 RESID 163 (K): CB 31.100 31.100 32.481 -1.381 RESID 163 (K): H 7.440 7.440 7.773 -0.333 RESID 164 (L): N 117.630 117.630 119.264 -1.634 RESID 164 (L): HA 3.890 3.890 4.068 -0.178 RESID 164 (L): C 178.700 178.700 178.834 -0.134 RESID 164 (L): CA 58.000 58.000 57.239 0.761 RESID 164 (L): CB 41.500 41.500 41.935 -0.435 RESID 164 (L): H 8.180 8.180 7.927 0.253 RESID 165 (Q): N 117.710 117.710 118.792 -1.082 RESID 165 (Q): HA 4.310 4.310 3.993 0.317 RESID 165 (Q): C 179.200 179.200 177.811 1.389 RESID 165 (Q): CA 58.500 58.500 58.940 -0.440 RESID 165 (Q): CB 27.500 27.500 28.199 -0.699 RESID 165 (Q): H 8.730 8.730 7.813 0.917 RESID 166 (R): N 121.410 121.410 119.178 2.232 RESID 166 (R): HA 4.190 4.190 4.143 0.047 RESID 166 (R): C 179.700 179.700 178.404 1.296 RESID 166 (R): CA 59.800 59.800 59.297 0.503 RESID 166 (R): CB 30.200 30.200 29.365 0.835 RESID 166 (R): H 8.050 8.050 7.805 0.245 RESID 167 (V): N 120.950 120.950 119.303 1.647 RESID 167 (V): HA 3.760 3.760 3.772 -0.012 RESID 167 (V): C 179.200 179.200 177.947 1.253 RESID 167 (V): CA 66.400 66.400 66.723 -0.323 RESID 167 (V): CB 32.100 32.100 31.132 0.968 RESID 167 (V): H 8.190 8.190 7.377 0.813 RESID 168 (H): N 123.520 123.520 118.850 4.670 RESID 168 (H): HA 3.900 3.900 4.468 -0.568 RESID 168 (H): C 177.100 177.100 177.846 -0.746 RESID 168 (H): CA 61.300 61.300 59.342 1.958 RESID 168 (H): CB 29.900 29.900 30.186 -0.286 RESID 168 (H): H 9.240 9.240 7.673 1.567 RESID 169 (T): N 115.020 115.020 117.141 -2.121 RESID 169 (T): HA 3.860 3.860 4.197 -0.337 RESID 169 (T): C 175.700 175.700 176.079 -0.379 RESID 169 (T): CA 67.200 67.200 66.805 0.395 RESID 169 (T): CB 69.300 69.300 69.019 0.281 RESID 169 (T): H 8.750 8.750 8.483 0.267 RESID 170 (K): N 120.300 120.300 121.768 -1.468 RESID 170 (K): HA 4.000 4.000 3.935 0.065 RESID 170 (K): C 179.300 179.300 178.397 0.903 RESID 170 (K): CA 59.100 59.100 60.150 -1.050 RESID 170 (K): CB 31.800 31.800 32.406 -0.606 RESID 170 (K): H 8.020 8.020 8.369 -0.349 RESID 171 (N): N 117.600 117.600 117.048 0.552 RESID 171 (N): HA 4.320 4.320 4.491 -0.171 RESID 171 (N): C 175.400 175.400 177.375 -1.975 RESID 171 (N): CA 57.700 57.700 55.704 1.996 RESID 171 (N): CB 39.700 39.700 38.451 1.249 RESID 171 (N): H 7.810 7.810 7.642 0.168 RESID 172 (Y): N 121.560 121.560 120.988 0.572 RESID 172 (Y): HA 3.890 3.890 4.329 -0.439 RESID 172 (Y): C 176.900 176.900 177.638 -0.738 RESID 172 (Y): CA 61.500 61.500 61.554 -0.054 RESID 172 (Y): CB 38.920 38.920 38.559 0.361 RESID 172 (Y): H 9.020 9.020 7.842 1.178 RESID 173 (C): N 116.050 116.050 118.827 -2.777 RESID 173 (C): C 177.100 177.100 176.896 0.204 RESID 173 (C): CA 58.400 58.400 61.312 -2.912 RESID 173 (C): CB 38.600 38.600 26.187 12.413 RESID 173 (C): H 8.810 8.810 8.636 0.174 RESID 174 (T): N 117.190 117.190 115.434 1.756 RESID 174 (T): HA 3.880 3.880 4.064 -0.184 RESID 174 (T): C 176.000 176.000 175.993 0.007 RESID 174 (T): CA 66.900 66.900 65.307 1.593 RESID 174 (T): CB 68.500 68.500 68.357 0.143 RESID 174 (T): H 7.720 7.720 7.765 -0.045 RESID 175 (L): N 123.110 123.110 122.052 1.058 RESID 175 (L): HA 3.810 3.810 4.220 -0.410 RESID 175 (L): CA 58.000 58.000 57.531 0.469 RESID 175 (L): CB 41.500 41.500 41.957 -0.457 RESID 175 (L): H 7.870 7.870 7.432 0.438 RESID 176 (K): N 117.270 117.270 118.352 -1.082 RESID 176 (K): HA 3.700 3.700 3.831 -0.131 RESID 176 (K): C 179.100 179.100 178.597 0.503 RESID 176 (K): CA 56.700 56.700 58.847 -2.147 RESID 176 (K): CB 29.900 29.900 31.141 -1.241 RESID 176 (K): H 7.900 7.900 7.909 -0.009 RESID 177 (K): N 119.290 119.290 119.897 -0.607 RESID 177 (K): HA 4.260 4.260 4.074 0.186 RESID 177 (K): C 178.100 178.100 177.090 1.010 RESID 177 (K): CA 57.800 57.800 58.382 -0.582 RESID 177 (K): CB 31.800 31.800 31.930 -0.130 RESID 177 (K): H 7.540 7.540 7.488 0.052 RESID 178 (K): N 118.910 118.910 116.628 2.282 RESID 178 (K): HA 4.050 4.050 4.194 -0.144 RESID 178 (K): C 178.100 178.100 178.126 -0.026 RESID 178 (K): CA 58.000 58.000 57.762 0.238 RESID 178 (K): CB 32.200 32.200 32.443 -0.243 RESID 178 (K): H 7.630 7.630 7.928 -0.298 RESID 179 (E): N 117.950 117.950 118.860 -0.910 RESID 179 (E): HA 4.110 4.110 4.071 0.039 RESID 179 (E): C 176.700 176.700 177.416 -0.716 RESID 179 (E): CA 57.500 57.500 58.619 -1.119 RESID 179 (E): CB 29.600 29.600 29.662 -0.062 RESID 179 (E): H 7.560 7.560 7.907 -0.347 RESID 180 (N): N 116.590 116.590 114.380 2.210 RESID 180 (N): HA 4.720 4.720 4.774 -0.054 RESID 180 (N): C 175.000 175.000 175.646 -0.646 RESID 180 (N): CA 52.700 52.700 53.403 -0.703 RESID 180 (N): CB 38.800 38.800 39.603 -0.803 RESID 180 (N): H 7.820 7.820 8.077 -0.257 RESID 181 (S): HA 4.450 4.450 4.514 -0.064 RESID 181 (S): CA 60.400 60.400 59.726 0.674 RESID 181 (S): CB 63.500 63.500 62.912 0.588 RESID 181 (S): H 8.030 8.030 8.110 -0.080 RESID 182 (T): N 112.800 112.800 113.491 -0.691 RESID 182 (T): HA 4.380 4.380 4.613 -0.233 RESID 182 (T): C 174.300 174.300 173.746 0.554 RESID 182 (T): CA 61.800 61.800 61.284 0.516 RESID 182 (T): CB 69.100 69.100 68.453 0.647 RESID 182 (T): H 8.070 8.070 7.994 0.076 RESID 183 (F): N 123.120 123.120 123.061 0.059 RESID 183 (F): HA 4.440 4.440 4.382 0.058 RESID 183 (F): C 175.100 175.100 176.363 -1.263 RESID 183 (F): CA 58.900 58.900 58.575 0.325 RESID 183 (F): CB 40.000 40.000 40.501 -0.501 RESID 183 (F): H 7.900 7.900 7.948 -0.048 RESID 184 (T): N 119.330 119.330 122.678 -3.348 RESID 184 (T): HA 4.190 4.190 4.144 0.046 RESID 184 (T): CA 60.700 60.700 63.941 -3.241 RESID 184 (T): CB 70.700 70.700 67.689 3.011 RESID 184 (T): H 7.810 7.810 7.800 0.010 RESID 185 (D): N 123.190 123.190 122.274 0.916 RESID 185 (D): HA 4.410 4.410 4.793 -0.383 RESID 185 (D): C 176.900 176.900 174.982 1.918 RESID 185 (D): CA 53.900 53.900 55.128 -1.228 RESID 185 (D): CB 44.000 44.000 42.477 1.523 RESID 185 (D): H 8.000 8.000 8.674 -0.674 RESID 186 (E): HA 4.480 4.480 4.260 0.220 RESID 186 (E): CA 58.800 58.800 57.297 1.502 RESID 186 (E): CB 28.100 28.100 29.708 -1.608 RESID 189 (K): N 118.150 118.150 121.297 -3.147 RESID 189 (K): HA 4.220 4.220 4.199 0.021 RESID 189 (K): C 177.500 177.500 176.409 1.091 RESID 189 (K): CA 58.000 58.000 57.133 0.867 RESID 189 (K): CB 32.600 32.600 33.115 -0.515 RESID 189 (K): H 8.890 8.890 8.074 0.816 RESID 190 (N): N 116.210 116.210 121.729 -5.519 RESID 190 (N): HA 4.960 4.960 4.682 0.278 RESID 190 (N): C 174.900 174.900 175.100 -0.200 RESID 190 (N): CA 52.900 52.900 53.306 -0.406 RESID 190 (N): CB 38.400 38.400 39.131 -0.731 RESID 190 (N): H 8.030 8.030 8.525 -0.495 N HA C CA CB H RESID 26 (G): 0.654 ----- ----- -0.194 ----- 0.130 RESID 27 (L): -0.236 -0.414 -0.297 -1.192 -0.948 -0.034 RESID 28 (T): -0.555 0.236 1.594 -1.797 1.590 1.085 RESID 29 (G): -0.668 ----- 0.212 0.553 ----- 0.054 RESID 30 (A): ----- 0.104 ----- 1.088 0.334 ----- RESID 31 (T): 2.768 -0.242 -0.823 0.325 0.054 0.140 RESID 32 (K): -0.638 -0.454 -1.704 -0.254 0.352 -1.430 RESID 33 (I): -2.572 -0.211 0.648 -0.660 0.384 -0.672 RESID 34 (R): -1.072 0.029 0.852 -0.437 0.257 0.324 RESID 35 (L): -2.056 0.015 -0.243 0.220 -0.818 0.651 RESID 36 (E): -1.909 0.121 1.100 0.117 -1.210 0.611 RESID 37 (R): 2.622 0.127 -0.329 -0.699 0.273 -0.290 RESID 38 (S): -0.741 -0.077 0.954 1.162 -0.062 -0.218 RESID 39 (A): 0.679 -0.283 0.587 0.208 -0.348 0.124 RESID 40 (K): 2.723 0.069 -0.135 -0.760 -0.587 0.038 RESID 41 (D): -0.052 -0.123 1.279 0.633 -0.804 0.459 RESID 42 (I): -1.260 -0.007 -0.428 0.010 0.223 0.226 RESID 43 (T): 1.060 -0.218 1.116 0.452 -1.015 0.016 RESID 44 (D): 1.921 -0.013 0.703 0.022 -0.714 1.347 RESID 45 (E): 4.504 0.174 -0.957 -0.512 -0.615 -0.254 RESID 46 (I): 4.213 -0.140 -0.313 1.320 -0.050 0.893 RESID 47 (D): -0.951 0.092 1.309 0.111 -0.793 0.317 RESID 48 (A): 3.136 0.099 1.146 0.886 -0.510 0.331 RESID 49 (I): 3.497 0.117 0.895 0.686 -0.296 1.144 RESID 50 (K): 1.354 0.383 1.323 1.747 0.482 0.938 RESID 51 (K): 1.805 0.137 0.425 -0.044 -0.984 0.797 RESID 52 (D): 2.614 -0.019 -0.370 0.253 0.550 0.258 RESID 53 (A): 0.318 -0.702 0.396 0.530 -0.066 0.874 RESID 54 (A): -0.750 0.094 2.864 0.593 -0.464 0.410 RESID 55 (L): 2.493 0.066 1.686 0.650 -0.018 0.328 RESID 56 (K): -0.095 -0.239 0.377 1.613 -0.322 0.258 RESID 57 (G): -2.123 ----- 0.562 0.930 ----- -0.771 RESID 58 (V): -3.281 -0.229 -1.171 0.763 -2.456 0.497 RESID 59 (N): 0.695 0.073 1.205 -1.724 2.307 -0.162 RESID 60 (F): 2.751 -0.068 1.434 -0.258 -0.473 0.852 RESID 61 (D): 0.648 -0.173 2.250 1.885 -0.145 0.171 RESID 62 (A): -4.344 -0.196 1.356 0.617 -1.421 0.079 RESID 63 (F): -3.074 0.217 -0.774 -0.115 0.670 0.010 RESID 64 (K): -4.137 0.061 -0.224 -1.417 -0.605 -0.580 RESID 65 (D): 5.428 -0.128 1.018 0.268 -0.906 -0.395 RESID 66 (K): -0.734 -0.083 -0.345 0.015 0.038 -0.141 RESID 67 (K): 0.141 -0.099 0.293 0.314 -0.248 0.054 RESID 68 (T): -0.200 0.220 1.250 -0.146 1.176 0.451 RESID 69 (G): -1.807 ----- ----- 0.630 ----- 0.213 RESID 70 (S): ----- ----- ----- 0.372 0.004 ----- RESID 71 (G): -0.102 ----- ----- -0.900 ----- -0.066 RESID 72 (V): 1.794 -0.471 1.399 0.742 -0.650 0.095 RESID 73 (S): -3.268 ----- 1.157 -0.984 0.150 -0.486 RESID 74 (E): 0.046 -0.120 ----- -1.345 -0.088 -0.278 RESID 75 (N): 9.235 0.026 1.559 -0.885 2.491 0.635 RESID 76 (P): ----- -0.044 ----- 0.315 0.083 ----- RESID 77 (F): -0.223 0.022 -0.134 -0.395 0.170 0.328 RESID 78 (I): 0.098 -0.197 -0.332 -1.814 -0.824 -0.462 RESID 79 (L): -1.584 0.317 -0.065 -0.293 -0.132 -0.326 RESID 80 (E): 0.574 -0.285 -0.283 0.284 0.053 -0.266 RESID 81 (A): -0.353 -0.198 0.417 0.337 0.591 0.686 RESID 82 (K): -2.055 -0.212 1.538 2.010 -0.225 -0.210 RESID 83 (V): 4.729 -0.385 0.222 2.330 -0.544 0.664 RESID 84 (R): 1.939 ----- 0.942 -0.055 0.934 1.202 RESID 85 (A): -1.612 -0.218 0.702 -0.211 0.416 0.901 RESID 86 (T): -3.935 -0.062 0.810 0.150 -0.359 0.406 RESID 87 (T): 0.595 -0.009 0.443 -0.392 0.209 0.421 RESID 88 (V): -1.536 0.282 1.000 -0.855 0.207 0.029 RESID 89 (A): 2.676 0.352 0.722 -0.713 1.554 0.663 RESID 90 (E): 1.539 -0.226 -1.208 0.494 -1.044 0.217 RESID 91 (K): -1.807 -0.062 0.074 1.143 0.006 -0.233 RESID 92 (F): 1.049 0.272 -2.280 -1.276 0.283 -0.694 RESID 93 (V): 1.493 -0.419 -0.108 0.065 0.117 0.411 RESID 94 (I): 1.511 0.256 0.417 0.063 0.250 0.989 RESID 95 (A): -0.119 0.028 0.046 0.896 -0.692 -0.086 RESID 96 (I): -0.929 -0.223 -0.535 -1.209 -2.878 0.538 RESID 97 (E): -2.160 -0.188 1.720 0.012 0.351 0.760 RESID 98 (E): 0.542 -0.057 1.562 0.250 0.530 0.261 RESID 99 (E): 0.549 0.082 -0.106 -0.197 0.034 0.376 RESID 100 (A): -0.253 -0.191 -0.792 0.987 -1.405 1.160 RESID 101 (T): -2.533 -0.289 ----- 1.138 0.069 0.040 RESID 102 (K): 1.461 -0.094 ----- 0.595 0.287 0.225 RESID 103 (L): -1.122 0.159 1.755 -0.908 0.589 -0.342 RESID 104 (K): 2.043 -0.286 1.524 3.702 1.310 -0.032 RESID 105 (E): -7.810 0.115 0.388 -0.040 -0.538 -0.095 RESID 106 (T): -6.384 0.176 0.446 -0.233 0.459 -0.694 RESID 107 (G): 0.054 ----- -2.330 -0.236 ----- 0.447 RESID 108 (S): 4.383 ----- ----- -3.398 2.447 0.614 RESID 109 (S): ----- -0.261 0.348 2.687 -0.400 ----- RESID 110 (G): -2.784 ----- 1.366 -0.903 ----- -0.011 RESID 111 (E): 0.645 -0.252 -0.803 0.667 -0.415 -0.140 RESID 112 (F): 0.641 0.053 0.533 0.384 -0.702 -0.138 RESID 113 (S): 0.510 0.145 2.012 1.081 -0.228 1.110 RESID 114 (A): 0.171 0.279 1.943 -0.262 0.141 -0.178 RESID 115 (M): -0.215 -0.249 0.221 3.134 -1.133 0.218 RESID 116 (Y): -0.716 0.176 -1.062 0.495 0.045 -0.043 RESID 117 (D): 0.638 -0.303 0.426 0.555 -0.541 0.964 RESID 118 (L): -1.657 0.092 -0.522 -0.264 1.397 -0.313 RESID 119 (M): 0.056 -0.168 -0.599 2.762 1.839 0.174 RESID 120 (F): -0.828 -0.303 1.655 0.550 -0.187 1.241 RESID 121 (E): 0.906 -0.104 1.357 0.511 -0.467 0.297 RESID 122 (V): -3.970 -0.021 -0.168 0.343 0.086 0.068 RESID 123 (S): 1.009 0.134 -1.335 1.393 ----- -0.035 RESID 124 (K): -0.799 -0.195 0.107 1.019 -1.924 -0.261 RESID 125 (P): ----- 0.050 ----- -0.179 -0.620 ----- RESID 126 (L): -3.299 -0.105 -1.219 -0.312 0.735 -1.031 RESID 127 (Q): 2.723 ----- 1.903 -0.265 1.322 0.337 RESID 128 (K): 1.236 0.006 -0.399 0.117 -0.836 0.219 RESID 129 (L): 3.173 -0.441 -1.097 0.306 -0.346 -0.827 RESID 130 (G): -4.949 ----- -0.414 -0.088 ----- 0.122 RESID 131 (I): 1.636 0.262 -1.064 -0.299 -2.095 0.018 RESID 132 (Q): 5.565 -0.021 0.666 -0.157 0.531 0.182 RESID 133 (E): -7.886 -0.040 0.455 -0.205 -2.365 0.428 RESID 134 (M): 1.320 0.081 -0.774 -1.395 1.648 -0.679 RESID 135 (T): 0.557 -0.125 -0.305 -0.335 0.203 -0.061 RESID 136 (K): 1.587 -0.278 -0.782 -1.340 -0.086 0.285 RESID 137 (T): -3.464 -0.050 0.171 0.337 0.628 -0.751 RESID 138 (V): -1.399 0.116 -0.349 0.693 0.845 -1.202 RESID 139 (S): 1.341 0.290 2.403 -0.022 -0.063 1.268 RESID 140 (D): 2.434 -0.099 1.660 0.323 -1.005 1.004 RESID 141 (A): 0.155 0.045 0.644 -0.424 0.552 -0.518 RESID 142 (A): 0.674 0.014 -0.450 -1.256 -0.068 0.395 RESID 143 (E): 0.002 -0.139 -0.391 0.217 -0.243 -0.432 RESID 144 (E): -3.208 -0.068 -0.634 -0.883 0.539 -0.774 RESID 145 (N): 1.000 -0.142 12.296 -0.805 0.264 -0.541 RESID 146 (P): ----- -0.039 ----- -0.784 0.134 ----- RESID 147 (P): ----- 0.235 ----- -0.901 -2.548 ----- RESID 148 (T): -9.795 0.003 0.194 -1.257 -1.891 -0.426 RESID 149 (T): -6.224 -0.392 -0.299 -1.165 0.783 0.122 RESID 150 (A): -0.642 -0.045 ----- 0.309 0.247 -0.600 RESID 151 (Q): -2.343 -0.281 0.241 0.385 -0.976 -0.380 RESID 152 (G): 0.567 ----- -1.022 0.055 ----- -0.370 RESID 153 (V): -3.308 -0.254 0.054 2.023 0.101 0.235 RESID 154 (L): -1.495 0.094 1.529 -0.671 -0.255 1.127 RESID 155 (E): 1.617 0.157 0.192 -0.941 -0.038 0.281 RESID 156 (I): 1.998 -0.291 -0.255 2.546 3.112 0.818 RESID 157 (A): -2.357 -0.045 -1.005 -0.100 -0.122 0.233 RESID 158 (K): 0.285 -0.038 0.392 -0.234 -0.968 -0.118 RESID 159 (K): -2.225 -0.023 0.878 0.207 -1.404 -0.439 RESID 160 (M): 1.500 -0.326 -0.696 0.556 -0.989 0.139 RESID 161 (R): 0.389 -0.126 -0.411 0.861 -0.480 0.960 RESID 162 (E): -0.738 -0.046 0.536 0.360 -0.077 0.067 RESID 163 (K): 0.080 0.100 -1.394 0.070 -1.381 -0.333 RESID 164 (L): -1.634 -0.178 -0.134 0.761 -0.435 0.253 RESID 165 (Q): -1.082 0.317 1.389 -0.440 -0.699 0.917 RESID 166 (R): 2.232 0.047 1.296 0.503 0.835 0.245 RESID 167 (V): 1.647 -0.012 1.253 -0.323 0.968 0.813 RESID 168 (H): 4.670 -0.568 -0.746 1.958 -0.286 1.567 RESID 169 (T): -2.121 -0.337 -0.379 0.395 0.281 0.267 RESID 170 (K): -1.468 0.065 0.903 -1.050 -0.606 -0.349 RESID 171 (N): 0.552 -0.171 -1.975 1.996 1.249 0.168 RESID 172 (Y): 0.572 -0.439 -0.738 -0.054 0.361 1.178 RESID 173 (C): -2.777 ----- 0.204 -2.912 12.413 0.174 RESID 174 (T): 1.756 -0.184 0.007 1.593 0.143 -0.045 RESID 175 (L): 1.058 -0.410 ----- 0.469 -0.457 0.438 RESID 176 (K): -1.082 -0.131 0.503 -2.147 -1.241 -0.009 RESID 177 (K): -0.607 0.186 1.010 -0.582 -0.130 0.052 RESID 178 (K): 2.282 -0.144 -0.026 0.238 -0.243 -0.298 RESID 179 (E): -0.910 0.039 -0.716 -1.119 -0.062 -0.347 RESID 180 (N): 2.210 -0.054 -0.646 -0.703 -0.803 -0.257 RESID 181 (S): ----- -0.064 ----- 0.674 0.588 -0.080 RESID 182 (T): -0.691 -0.233 0.554 0.516 0.647 0.076 RESID 183 (F): 0.059 0.058 -1.263 0.325 -0.501 -0.048 RESID 184 (T): -3.348 0.046 ----- -3.241 3.011 0.010 RESID 185 (D): 0.916 -0.383 1.918 -1.228 1.523 -0.674 RESID 186 (E): ----- 0.220 ----- 1.502 -1.608 ----- RESID 189 (K): -3.147 0.021 1.091 0.867 -0.515 0.816 RESID 190 (N): -5.519 0.278 -0.200 -0.406 -0.731 -0.495 DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 155 Average Difference: 0.161 +/- 2.611 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 165 Average Difference: 0.053 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.445 ppm Count: 145 Average Difference: -0.355 +/- 1.405 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 164 Average Difference: -0.088 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 154 Average Difference: -0.004 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 156 Average Difference: -0.151 +/- 0.547 ppm