For BMRB entry 25251: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 110.446 0.144 RESID 93 (G): CA 45.090 45.090 44.488 0.602 RESID 93 (G): H 8.400 8.400 8.623 -0.223 RESID 94 (L): N 121.830 121.830 121.364 0.466 RESID 94 (L): HA 4.350 4.350 4.659 -0.309 RESID 94 (L): CA 54.930 54.930 54.347 0.583 RESID 94 (L): H 8.090 8.090 7.840 0.250 RESID 95 (V): N 123.650 123.650 118.247 5.403 RESID 95 (V): HA 4.390 4.390 4.121 0.269 RESID 95 (V): CA 59.790 59.790 60.513 -0.723 RESID 95 (V): H 8.190 8.190 7.795 0.395 RESID 96 (P): HA 4.400 4.400 4.525 -0.125 RESID 96 (P): CA 63.090 63.090 63.326 -0.236 RESID 97 (R): N 122.070 122.070 123.134 -1.064 RESID 97 (R): HA 4.300 4.300 4.655 -0.355 RESID 97 (R): CA 56.330 56.330 55.349 0.981 RESID 97 (R): H 8.480 8.480 8.656 -0.176 RESID 98 (G): N 110.220 110.220 109.580 0.640 RESID 98 (G): CA 45.110 45.110 44.620 0.491 RESID 98 (G): H 8.450 8.450 8.513 -0.063 RESID 99 (S): N 115.430 115.430 117.124 -1.694 RESID 99 (S): HA 4.410 4.410 4.775 -0.365 RESID 99 (S): CA 58.260 58.260 58.185 0.075 RESID 99 (S): H 8.210 8.210 8.060 0.150 RESID 100 (H): N 120.530 120.530 120.937 -0.407 RESID 100 (H): HA 4.710 4.710 4.940 -0.230 RESID 100 (H): CA 55.450 55.450 55.776 -0.326 RESID 100 (H): H 8.580 8.580 8.349 0.231 RESID 101 (M): N 121.880 121.880 122.705 -0.825 RESID 101 (M): HA 4.470 4.470 4.636 -0.166 RESID 101 (M): CA 55.420 55.420 54.787 0.633 RESID 101 (M): H 8.360 8.360 8.390 -0.030 RESID 102 (S): N 117.310 117.310 118.142 -0.832 RESID 102 (S): HA 4.440 4.440 4.654 -0.214 RESID 102 (S): CA 58.130 58.130 58.011 0.119 RESID 102 (S): H 8.420 8.420 8.327 0.093 RESID 103 (N): N 121.190 121.190 122.217 -1.027 RESID 103 (N): HA 4.720 4.720 4.836 -0.116 RESID 103 (N): CA 52.960 52.960 54.086 -1.126 RESID 103 (N): H 8.460 8.460 8.547 -0.087 RESID 104 (K): N 122.860 122.860 122.401 0.459 RESID 104 (K): HA 4.590 4.590 4.629 -0.039 RESID 104 (K): CA 54.130 54.130 55.568 -1.438 RESID 104 (K): H 8.270 8.270 8.503 -0.233 RESID 105 (P): HA 4.450 4.450 4.457 -0.007 RESID 105 (P): CA 63.070 63.070 62.975 0.095 RESID 106 (S): N 117.030 117.030 120.052 -3.022 RESID 106 (S): HA 4.430 4.430 4.611 -0.181 RESID 106 (S): CA 58.040 58.040 57.766 0.274 RESID 106 (S): H 8.460 8.460 8.380 0.080 RESID 107 (K): N 124.250 124.250 122.973 1.277 RESID 107 (K): HA 4.620 4.620 4.638 -0.018 RESID 107 (K): CA 54.150 54.150 54.203 -0.053 RESID 107 (K): H 8.350 8.350 7.995 0.355 RESID 108 (P): HA 4.410 4.410 4.427 -0.017 RESID 108 (P): CA 63.010 63.010 62.975 0.035 RESID 109 (K): N 122.100 122.100 125.902 -3.802 RESID 109 (K): HA 4.330 4.330 4.539 -0.209 RESID 109 (K): CA 56.320 56.320 56.164 0.156 RESID 109 (K): H 8.520 8.520 8.380 0.140 RESID 110 (T): N 115.400 115.400 117.624 -2.224 RESID 110 (T): HA 4.320 4.320 4.425 -0.105 RESID 110 (T): CA 61.600 61.600 61.610 -0.010 RESID 110 (T): H 8.140 8.140 8.665 -0.525 RESID 111 (N): N 121.410 121.410 120.453 0.957 RESID 111 (N): HA 4.720 4.720 4.895 -0.175 RESID 111 (N): CA 53.030 53.030 53.202 -0.172 RESID 111 (N): H 8.540 8.540 7.836 0.704 RESID 112 (M): N 121.350 121.350 118.035 3.315 RESID 112 (M): HA 4.430 4.430 4.796 -0.366 RESID 112 (M): CA 55.380 55.380 54.852 0.528 RESID 112 (M): H 8.350 8.350 8.335 0.015 RESID 113 (K): N 122.440 122.440 123.764 -1.324 RESID 113 (K): HA 4.240 4.240 4.398 -0.158 RESID 113 (K): CA 56.310 56.310 56.551 -0.241 RESID 113 (K): H 8.300 8.300 8.260 0.040 RESID 114 (H): N 120.690 120.690 119.947 0.743 RESID 114 (H): HA 4.680 4.680 4.744 -0.064 RESID 114 (H): CA 55.240 55.240 55.065 0.175 RESID 114 (H): H 8.500 8.500 8.096 0.404 RESID 115 (V): N 122.760 122.760 120.352 2.408 RESID 115 (V): HA 4.080 4.080 4.017 0.063 RESID 115 (V): CA 61.950 61.950 62.906 -0.955 RESID 115 (V): H 8.180 8.180 7.778 0.402 RESID 116 (A): N 128.280 128.280 131.502 -3.222 RESID 116 (A): HA 4.290 4.290 4.521 -0.231 RESID 116 (A): CA 52.530 52.530 51.901 0.629 RESID 116 (A): H 8.460 8.460 8.627 -0.167 RESID 117 (G): N 108.690 108.690 108.677 0.013 RESID 117 (G): CA 45.040 45.040 44.972 0.068 RESID 117 (G): H 8.370 8.370 8.076 0.294 RESID 118 (A): N 123.840 123.840 123.441 0.399 RESID 118 (A): HA 4.280 4.280 4.603 -0.323 RESID 118 (A): CA 52.410 52.410 52.312 0.098 RESID 118 (A): H 8.140 8.140 8.239 -0.099 RESID 119 (A): N 123.300 123.300 124.802 -1.502 RESID 119 (A): HA 4.260 4.260 4.505 -0.245 RESID 119 (A): CA 52.320 52.320 52.509 -0.189 RESID 119 (A): H 8.290 8.290 8.335 -0.045 RESID 120 (A): N 123.370 123.370 124.198 -0.828 RESID 120 (A): HA 4.250 4.250 5.297 -1.047 RESID 120 (A): CA 52.290 52.290 52.336 -0.046 RESID 120 (A): H 8.210 8.210 10.407 -2.197 RESID 121 (A): N 123.340 123.340 125.096 -1.756 RESID 121 (A): HA 4.280 4.280 4.645 -0.365 RESID 121 (A): CA 52.600 52.600 51.869 0.731 RESID 121 (A): H 8.240 8.240 8.577 -0.337 RESID 122 (G): N 107.920 107.920 111.651 -3.731 RESID 122 (G): CA 45.040 45.040 45.411 -0.371 RESID 122 (G): H 8.270 8.270 8.617 -0.347 RESID 123 (A): N 123.510 123.510 122.853 0.657 RESID 123 (A): HA 4.340 4.340 4.451 -0.111 RESID 123 (A): CA 52.230 52.230 51.857 0.373 RESID 123 (A): H 8.060 8.060 8.255 -0.195 RESID 124 (V): N 119.700 119.700 125.664 -5.964 RESID 124 (V): HA 4.100 4.100 4.461 -0.361 RESID 124 (V): CA 62.240 62.240 61.991 0.249 RESID 124 (V): H 8.130 8.130 8.374 -0.244 RESID 125 (V): N 124.750 124.750 124.698 0.052 RESID 125 (V): HA 4.080 4.080 4.158 -0.078 RESID 125 (V): CA 62.520 62.520 62.391 0.129 RESID 125 (V): H 8.260 8.260 8.405 -0.145 RESID 126 (G): N 113.270 113.270 110.635 2.635 RESID 126 (G): CA 45.240 45.240 44.782 0.459 RESID 126 (G): H 8.550 8.550 8.563 -0.013 RESID 127 (G): N 108.440 108.440 110.652 -2.212 RESID 127 (G): CA 45.260 45.260 45.648 -0.388 RESID 127 (G): H 8.260 8.260 8.198 0.062 RESID 128 (L): N 121.690 121.690 122.004 -0.314 RESID 128 (L): HA 4.350 4.350 4.738 -0.388 RESID 128 (L): CA 54.850 54.850 54.233 0.617 RESID 128 (L): H 8.200 8.200 8.167 0.033 RESID 129 (G): N 109.760 109.760 108.684 1.076 RESID 129 (G): CA 46.130 46.130 44.332 1.798 RESID 129 (G): H 8.510 8.510 7.958 0.552 RESID 130 (G): N 109.030 109.030 109.013 0.017 RESID 130 (G): CA 45.090 45.090 44.666 0.424 RESID 130 (G): H 8.330 8.330 6.994 1.336 RESID 131 (Y): N 117.720 117.720 119.764 -2.044 RESID 131 (Y): HA 4.450 4.450 4.600 -0.150 RESID 131 (Y): CA 58.020 58.020 55.317 2.703 RESID 131 (Y): H 7.750 7.750 7.725 0.025 RESID 132 (M): N 121.170 121.170 123.492 -2.322 RESID 132 (M): HA 4.520 4.520 4.297 0.223 RESID 132 (M): CA 53.620 53.620 55.560 -1.940 RESID 132 (M): H 9.070 9.070 8.735 0.335 RESID 133 (L): N 121.230 121.230 126.517 -5.287 RESID 133 (L): HA 4.500 4.500 4.663 -0.163 RESID 133 (L): CA 53.250 53.250 53.169 0.081 RESID 133 (L): H 8.060 8.060 8.141 -0.081 RESID 134 (G): N 114.860 114.860 112.816 2.044 RESID 134 (G): CA 44.810 44.810 45.747 -0.937 RESID 134 (G): H 9.350 9.350 8.449 0.901 RESID 135 (S): N 113.130 113.130 120.465 -7.335 RESID 135 (S): HA 4.440 4.440 4.358 0.082 RESID 135 (S): CA 58.390 58.390 59.631 -1.241 RESID 135 (S): H 8.290 8.290 8.932 -0.642 RESID 136 (V): N 121.920 121.920 121.945 -0.025 RESID 136 (V): HA 4.040 4.040 4.403 -0.363 RESID 136 (V): CA 64.070 64.070 62.133 1.937 RESID 136 (V): H 8.460 8.460 7.974 0.486 RESID 137 (M): N 126.160 126.160 121.693 4.467 RESID 137 (M): HA 4.780 4.780 4.893 -0.113 RESID 137 (M): CA 53.730 53.730 55.322 -1.592 RESID 137 (M): H 8.860 8.860 8.550 0.310 RESID 138 (S): N 116.210 116.210 114.929 1.281 RESID 138 (S): HA 4.310 4.310 4.651 -0.341 RESID 138 (S): CA 58.660 58.660 58.177 0.483 RESID 138 (S): H 8.400 8.400 8.500 -0.100 RESID 139 (R): N 126.130 126.130 122.398 3.732 RESID 139 (R): HA 4.400 4.400 4.473 -0.073 RESID 139 (R): CA 54.970 54.970 55.519 -0.549 RESID 139 (R): H 8.620 8.620 8.380 0.240 RESID 140 (P): HA 4.360 4.360 4.509 -0.149 RESID 140 (P): CA 62.440 62.440 63.229 -0.789 RESID 141 (L): N 125.170 125.170 116.403 8.767 RESID 141 (L): HA 4.550 4.550 4.749 -0.199 RESID 141 (L): CA 54.310 54.310 54.655 -0.345 RESID 141 (L): H 8.680 8.680 8.545 0.135 RESID 142 (I): N 122.270 122.270 118.539 3.731 RESID 142 (I): HA 3.920 3.920 4.212 -0.292 RESID 142 (I): CA 59.500 59.500 60.264 -0.764 RESID 142 (I): H 6.950 6.950 7.353 -0.403 RESID 143 (H): N 121.930 121.930 127.029 -5.099 RESID 143 (H): HA 4.920 4.920 4.833 0.087 RESID 143 (H): CA 54.050 54.050 55.476 -1.426 RESID 143 (H): H 8.300 8.300 8.312 -0.012 RESID 144 (F): N 125.280 125.280 125.459 -0.179 RESID 144 (F): HA 4.200 4.200 4.355 -0.155 RESID 144 (F): CA 59.880 59.880 58.843 1.036 RESID 144 (F): H 10.290 10.290 8.704 1.586 RESID 145 (G): N 108.730 108.730 105.644 3.086 RESID 145 (G): CA 45.640 45.640 44.801 0.839 RESID 145 (G): H 9.010 9.010 8.556 0.454 RESID 146 (N): N 114.440 114.440 120.050 -5.610 RESID 146 (N): HA 4.840 4.840 4.896 -0.056 RESID 146 (N): CA 52.550 52.550 51.599 0.951 RESID 146 (N): H 7.260 7.260 7.989 -0.729 RESID 147 (D): N 123.420 123.420 124.587 -1.167 RESID 147 (D): HA 4.410 4.410 4.244 0.166 RESID 147 (D): CA 57.780 57.780 58.134 -0.354 RESID 147 (D): H 8.960 8.960 8.799 0.161 RESID 148 (Y): N 120.140 120.140 121.106 -0.966 RESID 148 (Y): HA 4.200 4.200 4.032 0.168 RESID 148 (Y): CA 61.690 61.690 62.338 -0.648 RESID 148 (Y): H 8.370 8.370 8.166 0.204 RESID 149 (E): N 119.660 119.660 116.501 3.159 RESID 149 (E): HA 3.530 3.530 3.772 -0.242 RESID 149 (E): CA 59.790 59.790 59.571 0.219 RESID 149 (E): H 8.310 8.310 8.936 -0.626 RESID 150 (D): N 118.270 118.270 120.009 -1.739 RESID 150 (D): HA 4.680 4.680 4.376 0.304 RESID 150 (D): CA 58.530 58.530 56.727 1.803 RESID 150 (D): H 7.990 7.990 7.755 0.235 RESID 151 (R): N 120.120 120.120 120.369 -0.249 RESID 151 (R): HA 3.980 3.980 3.895 0.085 RESID 151 (R): CA 59.400 59.400 59.405 -0.005 RESID 151 (R): H 8.080 8.080 8.187 -0.107 RESID 152 (Y): N 121.190 121.190 119.975 1.215 RESID 152 (Y): HA 3.840 3.840 4.064 -0.224 RESID 152 (Y): CA 61.980 61.980 61.236 0.744 RESID 152 (Y): H 8.440 8.440 8.486 -0.046 RESID 153 (Y): N 119.240 119.240 120.160 -0.920 RESID 153 (Y): HA 4.270 4.270 4.311 -0.041 RESID 153 (Y): CA 61.330 61.330 60.750 0.580 RESID 153 (Y): H 8.800 8.800 7.440 1.360 RESID 154 (R): N 116.780 116.780 116.373 0.407 RESID 154 (R): HA 3.670 3.670 3.705 -0.035 RESID 154 (R): CA 59.750 59.750 59.009 0.741 RESID 154 (R): H 7.650 7.650 7.708 -0.058 RESID 155 (E): N 115.760 115.760 119.016 -3.256 RESID 155 (E): HA 4.080 4.080 4.109 -0.029 RESID 155 (E): CA 58.060 58.060 58.830 -0.770 RESID 155 (E): H 8.000 8.000 7.926 0.074 RESID 156 (N): N 115.180 115.180 117.376 -2.196 RESID 156 (N): HA 4.610 4.610 4.174 0.436 RESID 156 (N): CA 54.340 54.340 53.602 0.738 RESID 156 (N): H 7.550 7.550 8.298 -0.748 RESID 157 (M): N 119.090 119.090 119.585 -0.495 RESID 157 (M): HA 3.640 3.640 3.831 -0.191 RESID 157 (M): CA 59.900 59.900 58.846 1.054 RESID 157 (M): H 7.550 7.550 7.247 0.303 RESID 158 (Y): N 114.330 114.330 113.131 1.199 RESID 158 (Y): HA 4.190 4.190 4.295 -0.105 RESID 158 (Y): CA 59.150 59.150 58.275 0.875 RESID 158 (Y): H 7.580 7.580 7.459 0.121 RESID 159 (R): N 118.600 118.600 119.589 -0.989 RESID 159 (R): HA 4.050 4.050 3.812 0.238 RESID 159 (R): CA 56.310 56.310 57.536 -1.226 RESID 159 (R): H 7.540 7.540 7.269 0.271 RESID 160 (Y): N 119.820 119.820 114.111 5.709 RESID 160 (Y): HA 4.930 4.930 5.101 -0.171 RESID 160 (Y): CA 54.140 54.140 53.425 0.715 RESID 160 (Y): H 7.400 7.400 6.972 0.428 RESID 161 (P): HA 4.460 4.460 4.564 -0.104 RESID 161 (P): CA 63.580 63.580 62.690 0.890 RESID 162 (N): N 115.480 115.480 116.555 -1.075 RESID 162 (N): HA 4.670 4.670 4.772 -0.102 RESID 162 (N): CA 51.570 51.570 53.428 -1.859 RESID 162 (N): H 8.500 8.500 8.560 -0.060 RESID 163 (Q): N 112.870 112.870 119.751 -6.881 RESID 163 (Q): HA 4.530 4.530 4.373 0.157 RESID 163 (Q): CA 54.240 54.240 55.776 -1.536 RESID 163 (Q): H 7.300 7.300 7.851 -0.551 RESID 164 (V): N 112.970 112.970 118.828 -5.858 RESID 164 (V): HA 4.920 4.920 4.272 0.648 RESID 164 (V): CA 58.770 58.770 61.469 -2.699 RESID 164 (V): H 8.610 8.610 7.943 0.667 RESID 165 (Y): N 121.190 121.190 126.593 -5.403 RESID 165 (Y): HA 5.570 5.570 5.156 0.414 RESID 165 (Y): CA 57.040 57.040 56.903 0.137 RESID 165 (Y): H 8.430 8.430 8.786 -0.356 RESID 166 (Y): N 111.090 111.090 117.250 -6.160 RESID 166 (Y): HA 4.810 4.810 5.125 -0.316 RESID 166 (Y): CA 55.940 55.940 55.646 0.294 RESID 166 (Y): H 8.550 8.550 8.312 0.238 RESID 167 (R): N 121.560 121.560 121.866 -0.306 RESID 167 (R): CA 54.440 54.440 53.107 1.333 RESID 167 (R): H 8.450 8.450 8.653 -0.203 RESID 168 (P): HA 4.560 4.560 4.363 0.197 RESID 168 (P): CA 63.550 63.550 62.461 1.089 RESID 169 (V): N 119.190 119.190 119.641 -0.451 RESID 169 (V): HA 4.220 4.220 3.982 0.238 RESID 169 (V): CA 63.520 63.520 62.029 1.491 RESID 169 (V): H 8.580 8.580 8.013 0.567 RESID 170 (D): CA 54.400 54.400 53.075 1.325 RESID 171 (Q): N 115.590 115.590 118.725 -3.135 RESID 171 (Q): H 8.220 8.220 8.540 -0.320 RESID 174 (N): CA 52.380 52.380 52.561 -0.181 RESID 175 (Q): N 119.820 119.820 117.360 2.460 RESID 175 (Q): HA 2.980 2.980 3.769 -0.789 RESID 175 (Q): CA 59.070 59.070 58.938 0.132 RESID 175 (Q): H 8.620 8.620 8.483 0.137 RESID 176 (N): N 117.320 117.320 118.426 -1.106 RESID 176 (N): HA 4.230 4.230 4.182 0.048 RESID 176 (N): CA 56.490 56.490 55.391 1.099 RESID 176 (N): H 8.400 8.400 8.359 0.041 RESID 177 (N): N 118.470 118.470 119.027 -0.557 RESID 177 (N): HA 4.560 4.560 4.356 0.204 RESID 177 (N): CA 56.160 56.160 56.067 0.093 RESID 177 (N): H 8.590 8.590 8.083 0.507 RESID 178 (F): N 121.170 121.170 114.637 6.533 RESID 178 (F): HA 4.210 4.210 4.790 -0.580 RESID 178 (F): H 8.410 8.410 7.696 0.714 RESID 179 (V): N 120.330 120.330 120.935 -0.605 RESID 179 (V): HA 3.430 3.430 3.178 0.252 RESID 179 (V): CA 67.690 67.690 67.425 0.265 RESID 179 (V): H 8.900 8.900 7.614 1.286 RESID 180 (H): N 116.640 116.640 118.916 -2.276 RESID 180 (H): HA 4.310 4.310 4.050 0.260 RESID 180 (H): CA 59.330 59.330 60.367 -1.037 RESID 180 (H): H 8.370 8.370 8.036 0.334 RESID 181 (D): N 118.490 118.490 118.211 0.279 RESID 181 (D): HA 4.550 4.550 4.436 0.114 RESID 181 (D): CA 57.170 57.170 55.957 1.213 RESID 181 (D): H 7.480 7.480 8.361 -0.881 RESID 182 (C): N 119.320 119.320 119.924 -0.604 RESID 182 (C): HA 4.680 4.680 4.363 0.317 RESID 182 (C): CA 58.460 58.460 62.127 -3.667 RESID 182 (C): H 8.080 8.080 7.982 0.098 RESID 183 (V): N 124.480 124.480 119.475 5.005 RESID 183 (V): HA 3.650 3.650 3.469 0.181 RESID 183 (V): CA 66.410 66.410 67.317 -0.907 RESID 183 (V): H 9.170 9.170 7.593 1.577 RESID 184 (N): N 116.530 116.530 118.228 -1.698 RESID 184 (N): HA 4.280 4.280 4.279 0.001 RESID 184 (N): CA 56.650 56.650 56.420 0.230 RESID 184 (N): H 7.640 7.640 7.336 0.304 RESID 185 (I): N 117.850 117.850 119.412 -1.562 RESID 185 (I): HA 3.710 3.710 3.624 0.086 RESID 185 (I): CA 62.260 62.260 65.736 -3.476 RESID 185 (I): H 8.630 8.630 8.407 0.223 RESID 186 (T): N 117.980 117.980 116.253 1.727 RESID 186 (T): HA 4.020 4.020 4.020 0.000 RESID 186 (T): CA 68.820 68.820 67.085 1.735 RESID 186 (T): H 8.110 8.110 7.662 0.448 RESID 187 (V): N 120.320 120.320 121.056 -0.736 RESID 187 (V): HA 3.580 3.580 3.516 0.064 RESID 187 (V): CA 67.780 67.780 66.763 1.017 RESID 187 (V): H 8.700 8.700 8.453 0.247 RESID 188 (K): N 120.350 120.350 119.833 0.517 RESID 188 (K): HA 4.010 4.010 4.135 -0.125 RESID 188 (K): CA 59.670 59.670 58.757 0.913 RESID 188 (K): H 7.790 7.790 7.699 0.091 RESID 189 (Q): N 115.390 115.390 115.277 0.113 RESID 189 (Q): HA 3.990 3.990 4.322 -0.332 RESID 189 (Q): CA 57.150 57.150 57.255 -0.105 RESID 189 (Q): H 8.140 8.140 7.734 0.406 RESID 190 (H): N 116.800 116.800 115.979 0.821 RESID 190 (H): HA 4.560 4.560 4.666 -0.106 RESID 190 (H): CA 58.100 58.100 58.101 -0.001 RESID 190 (H): H 7.800 7.800 8.295 -0.495 RESID 191 (T): N 110.420 110.420 110.578 -0.158 RESID 191 (T): HA 4.360 4.360 4.421 -0.061 RESID 191 (T): CA 62.960 62.960 62.400 0.560 RESID 191 (T): H 7.910 7.910 8.044 -0.134 RESID 198 (G): N 108.970 108.970 108.609 0.361 RESID 198 (G): CA 45.600 45.600 46.120 -0.520 RESID 198 (G): H 8.150 8.150 8.389 -0.239 RESID 199 (E): N 119.480 119.480 117.954 1.526 RESID 199 (E): HA 4.210 4.210 4.358 -0.148 RESID 199 (E): CA 56.320 56.320 54.882 1.438 RESID 199 (E): H 8.000 8.000 7.795 0.205 RESID 200 (N): N 118.430 118.430 120.386 -1.956 RESID 200 (N): HA 4.580 4.580 4.779 -0.199 RESID 200 (N): CA 53.260 53.260 52.658 0.602 RESID 200 (N): H 8.410 8.410 8.014 0.396 RESID 201 (F): N 120.550 120.550 118.782 1.768 RESID 201 (F): HA 5.160 5.160 4.886 0.274 RESID 201 (F): CA 57.010 57.010 56.086 0.924 RESID 201 (F): H 8.270 8.270 8.405 -0.135 RESID 202 (T): N 115.550 115.550 115.956 -0.406 RESID 202 (T): HA 4.640 4.640 4.512 0.128 RESID 202 (T): CA 60.420 60.420 61.504 -1.084 RESID 202 (T): H 9.650 9.650 8.638 1.012 RESID 203 (E): N 119.810 119.810 124.450 -4.640 RESID 203 (E): HA 4.030 4.030 4.132 -0.102 RESID 203 (E): CA 60.000 60.000 59.254 0.746 RESID 203 (E): H 9.090 9.090 8.980 0.110 RESID 204 (T): N 116.250 116.250 114.696 1.554 RESID 204 (T): HA 3.780 3.780 4.114 -0.334 RESID 204 (T): CA 66.760 66.760 66.002 0.758 RESID 204 (T): H 7.940 7.940 7.613 0.327 RESID 205 (D): N 119.350 119.350 122.739 -3.389 RESID 205 (D): HA 4.530 4.530 4.490 0.040 RESID 205 (D): CA 58.190 58.190 57.059 1.131 RESID 205 (D): H 7.530 7.530 7.515 0.015 RESID 206 (I): N 118.970 118.970 118.615 0.355 RESID 206 (I): HA 3.440 3.440 3.803 -0.363 RESID 206 (I): CA 64.700 64.700 63.912 0.788 RESID 206 (I): H 8.090 8.090 8.134 -0.044 RESID 207 (K): N 119.450 119.450 119.482 -0.032 RESID 207 (K): HA 4.040 4.040 4.074 -0.034 RESID 207 (K): CA 59.270 59.270 59.078 0.192 RESID 207 (K): H 7.730 7.730 7.427 0.303 RESID 208 (I): N 119.710 119.710 120.147 -0.437 RESID 208 (I): HA 3.590 3.590 3.863 -0.273 RESID 208 (I): CA 65.150 65.150 64.646 0.504 RESID 208 (I): H 7.950 7.950 7.239 0.711 RESID 209 (M): N 119.250 119.250 120.428 -1.178 RESID 209 (M): HA 3.450 3.450 3.710 -0.260 RESID 209 (M): CA 60.010 60.010 59.674 0.336 RESID 209 (M): H 8.860 8.860 8.709 0.151 RESID 210 (E): N 117.310 117.310 117.852 -0.542 RESID 210 (E): HA 3.610 3.610 3.975 -0.365 RESID 210 (E): CA 60.730 60.730 59.413 1.317 RESID 210 (E): H 8.530 8.530 8.005 0.525 RESID 211 (R): N 117.840 117.840 119.859 -2.019 RESID 211 (R): HA 4.150 4.150 4.004 0.146 RESID 211 (R): CA 58.550 58.550 58.428 0.122 RESID 211 (R): H 7.190 7.190 7.771 -0.581 RESID 212 (V): N 120.270 120.270 119.781 0.489 RESID 212 (V): HA 3.470 3.470 3.570 -0.100 RESID 212 (V): CA 66.320 66.320 66.003 0.317 RESID 212 (V): H 8.290 8.290 8.052 0.238 RESID 213 (V): N 119.290 119.290 119.245 0.045 RESID 213 (V): HA 3.620 3.620 3.548 0.072 RESID 213 (V): CA 66.230 66.230 66.716 -0.485 RESID 213 (V): H 9.090 9.090 7.363 1.727 RESID 214 (E): N 121.240 121.240 119.807 1.433 RESID 214 (E): HA 3.540 3.540 3.788 -0.248 RESID 214 (E): CA 61.010 61.010 59.670 1.340 RESID 214 (E): H 8.060 8.060 7.938 0.122 RESID 215 (Q): N 114.670 114.670 116.953 -2.283 RESID 215 (Q): HA 3.940 3.940 3.979 -0.039 RESID 215 (Q): CA 58.590 58.590 58.062 0.528 RESID 215 (Q): H 7.110 7.110 8.402 -1.292 RESID 216 (M): N 119.420 119.420 118.802 0.618 RESID 216 (M): HA 4.120 4.120 4.177 -0.057 RESID 216 (M): CA 59.800 59.800 58.445 1.355 RESID 216 (M): H 7.930 7.930 7.677 0.253 RESID 217 (C): N 119.180 119.180 118.015 1.165 RESID 217 (C): HA 4.360 4.360 4.277 0.083 RESID 217 (C): CA 59.830 59.830 62.242 -2.413 RESID 217 (C): H 9.290 9.290 7.605 1.685 RESID 218 (I): N 123.830 123.830 120.155 3.675 RESID 218 (I): HA 3.480 3.480 4.011 -0.531 RESID 218 (I): CA 66.760 66.760 64.431 2.329 RESID 218 (I): H 8.290 8.290 7.712 0.578 RESID 219 (T): N 118.510 118.510 114.775 3.735 RESID 219 (T): HA 3.880 3.880 3.919 -0.039 RESID 219 (T): CA 67.270 67.270 66.209 1.061 RESID 219 (T): H 8.040 8.040 8.063 -0.023 RESID 220 (Q): N 122.470 122.470 118.410 4.060 RESID 220 (Q): HA 3.620 3.620 4.054 -0.434 RESID 220 (Q): CA 58.570 58.570 58.066 0.504 RESID 220 (Q): H 8.800 8.800 7.729 1.071 RESID 221 (Y): N 120.710 120.710 121.932 -1.222 RESID 221 (Y): HA 2.880 2.880 4.172 -1.292 RESID 221 (Y): CA 62.150 62.150 61.400 0.750 RESID 221 (Y): H 8.580 8.580 8.474 0.106 RESID 222 (Q): N 119.940 119.940 117.070 2.870 RESID 222 (Q): HA 3.700 3.700 3.720 -0.020 RESID 222 (Q): CA 59.080 59.080 59.243 -0.163 RESID 222 (Q): H 8.190 8.190 8.011 0.179 RESID 223 (R): N 119.010 119.010 119.547 -0.537 RESID 223 (R): HA 3.950 3.950 4.076 -0.126 RESID 223 (R): CA 59.290 59.290 58.794 0.496 RESID 223 (R): H 8.040 8.040 7.609 0.431 RESID 224 (E): N 117.730 117.730 118.792 -1.062 RESID 224 (E): HA 4.000 4.000 4.011 -0.011 RESID 224 (E): CA 57.720 57.720 59.078 -1.358 RESID 224 (E): H 8.300 8.300 8.240 0.060 RESID 225 (S): N 115.010 115.010 114.935 0.075 RESID 225 (S): HA 3.940 3.940 3.952 -0.012 RESID 225 (S): CA 61.080 61.080 61.812 -0.732 RESID 225 (S): H 8.300 8.300 8.271 0.029 RESID 226 (Q): N 120.360 120.360 122.369 -2.009 RESID 226 (Q): HA 4.120 4.120 4.163 -0.043 RESID 226 (Q): CA 57.900 57.900 59.031 -1.131 RESID 226 (Q): H 7.610 7.610 7.558 0.052 RESID 227 (A): N 120.990 120.990 120.717 0.273 RESID 227 (A): HA 4.140 4.140 4.246 -0.106 RESID 227 (A): CA 53.870 53.870 53.976 -0.106 RESID 227 (A): H 7.590 7.590 7.699 -0.109 RESID 228 (Y): N 118.640 118.640 119.022 -0.382 RESID 228 (Y): HA 4.210 4.210 4.097 0.113 RESID 228 (Y): CA 59.880 59.880 61.372 -1.492 RESID 228 (Y): H 7.910 7.910 7.797 0.113 RESID 229 (Y): N 118.590 118.590 115.069 3.521 RESID 229 (Y): HA 4.340 4.340 4.212 0.128 RESID 229 (Y): CA 59.080 59.080 60.408 -1.328 RESID 229 (Y): H 7.860 7.860 7.989 -0.129 RESID 230 (Q): N 119.830 119.830 120.638 -0.808 RESID 230 (Q): HA 4.210 4.210 4.230 -0.020 RESID 230 (Q): CA 56.230 56.230 56.683 -0.453 RESID 230 (Q): H 7.910 7.910 7.834 0.076 RESID 231 (R): N 120.870 120.870 126.370 -5.500 RESID 231 (R): HA 4.220 4.220 4.387 -0.167 RESID 231 (R): CA 56.720 56.720 55.877 0.843 RESID 231 (R): H 7.970 7.970 8.579 -0.609 RESID 232 (G): N 109.490 109.490 113.264 -3.774 RESID 232 (G): CA 45.090 45.090 44.663 0.428 RESID 233 (A): N 124.100 124.100 127.620 -3.520 RESID 233 (A): HA 4.340 4.340 4.660 -0.320 RESID 233 (A): CA 52.330 52.330 51.352 0.978 RESID 233 (A): H 8.070 8.070 8.335 -0.265 N HA C CA CB H RESID 94 (L): 0.466 -0.309 ----- 0.583 ----- 0.250 RESID 95 (V): 5.403 0.269 ----- -0.723 ----- 0.395 RESID 96 (P): ----- -0.125 ----- -0.236 ----- ----- RESID 97 (R): -1.064 -0.355 ----- 0.981 ----- -0.176 RESID 98 (G): 0.640 ----- ----- 0.491 ----- -0.063 RESID 99 (S): -1.694 -0.365 ----- 0.075 ----- 0.150 RESID 100 (H): -0.407 -0.230 ----- -0.326 ----- 0.231 RESID 101 (M): -0.825 -0.166 ----- 0.633 ----- -0.030 RESID 102 (S): -0.832 -0.214 ----- 0.119 ----- 0.093 RESID 103 (N): -1.027 -0.116 ----- -1.126 ----- -0.087 RESID 104 (K): 0.459 -0.039 ----- -1.438 ----- -0.233 RESID 105 (P): ----- -0.007 ----- 0.095 ----- ----- RESID 106 (S): -3.022 -0.181 ----- 0.274 ----- 0.080 RESID 107 (K): 1.277 -0.018 ----- -0.053 ----- 0.355 RESID 108 (P): ----- -0.017 ----- 0.035 ----- ----- RESID 109 (K): -3.802 -0.209 ----- 0.156 ----- 0.140 RESID 110 (T): -2.224 -0.105 ----- -0.010 ----- -0.525 RESID 111 (N): 0.957 -0.175 ----- -0.172 ----- 0.704 RESID 112 (M): 3.315 -0.366 ----- 0.528 ----- 0.015 RESID 113 (K): -1.324 -0.158 ----- -0.241 ----- 0.040 RESID 114 (H): 0.743 -0.064 ----- 0.175 ----- 0.404 RESID 115 (V): 2.408 0.063 ----- -0.955 ----- 0.402 RESID 116 (A): -3.222 -0.231 ----- 0.629 ----- -0.167 RESID 117 (G): 0.013 ----- ----- 0.068 ----- 0.294 RESID 118 (A): 0.399 -0.323 ----- 0.098 ----- -0.099 RESID 119 (A): -1.502 -0.245 ----- -0.189 ----- -0.045 RESID 120 (A): -0.828 -1.047 ----- -0.046 ----- -2.197 RESID 121 (A): -1.756 -0.365 ----- 0.731 ----- -0.337 RESID 122 (G): -3.731 ----- ----- -0.371 ----- -0.347 RESID 123 (A): 0.657 -0.111 ----- 0.373 ----- -0.195 RESID 124 (V): -5.964 -0.361 ----- 0.249 ----- -0.244 RESID 125 (V): 0.052 -0.078 ----- 0.129 ----- -0.145 RESID 126 (G): 2.635 ----- ----- 0.459 ----- -0.013 RESID 127 (G): -2.212 ----- ----- -0.388 ----- 0.062 RESID 128 (L): -0.314 -0.388 ----- 0.617 ----- 0.033 RESID 129 (G): 1.076 ----- ----- 1.798 ----- 0.552 RESID 130 (G): 0.017 ----- ----- 0.424 ----- 1.336 RESID 131 (Y): -2.044 -0.150 ----- 2.703 ----- 0.025 RESID 132 (M): -2.322 0.223 ----- -1.940 ----- 0.335 RESID 133 (L): -5.287 -0.163 ----- 0.081 ----- -0.081 RESID 134 (G): 2.044 ----- ----- -0.937 ----- 0.901 RESID 135 (S): -7.335 0.082 ----- -1.241 ----- -0.642 RESID 136 (V): -0.025 -0.363 ----- 1.937 ----- 0.486 RESID 137 (M): 4.467 -0.113 ----- -1.592 ----- 0.310 RESID 138 (S): 1.281 -0.341 ----- 0.483 ----- -0.100 RESID 139 (R): 3.732 -0.073 ----- -0.549 ----- 0.240 RESID 140 (P): ----- -0.149 ----- -0.789 ----- ----- RESID 141 (L): 8.767 -0.199 ----- -0.345 ----- 0.135 RESID 142 (I): 3.731 -0.292 ----- -0.764 ----- -0.403 RESID 143 (H): -5.099 0.087 ----- -1.426 ----- -0.012 RESID 144 (F): -0.179 -0.155 ----- 1.036 ----- 1.586 RESID 145 (G): 3.086 ----- ----- 0.839 ----- 0.454 RESID 146 (N): -5.610 -0.056 ----- 0.951 ----- -0.729 RESID 147 (D): -1.167 0.166 ----- -0.354 ----- 0.161 RESID 148 (Y): -0.966 0.168 ----- -0.648 ----- 0.204 RESID 149 (E): 3.159 -0.242 ----- 0.219 ----- -0.626 RESID 150 (D): -1.739 0.304 ----- 1.803 ----- 0.235 RESID 151 (R): -0.249 0.085 ----- -0.005 ----- -0.107 RESID 152 (Y): 1.215 -0.224 ----- 0.744 ----- -0.046 RESID 153 (Y): -0.920 -0.041 ----- 0.580 ----- 1.360 RESID 154 (R): 0.407 -0.035 ----- 0.741 ----- -0.058 RESID 155 (E): -3.256 -0.029 ----- -0.770 ----- 0.074 RESID 156 (N): -2.196 0.436 ----- 0.738 ----- -0.748 RESID 157 (M): -0.495 -0.191 ----- 1.054 ----- 0.303 RESID 158 (Y): 1.199 -0.105 ----- 0.875 ----- 0.121 RESID 159 (R): -0.989 0.238 ----- -1.226 ----- 0.271 RESID 160 (Y): 5.709 -0.171 ----- 0.715 ----- 0.428 RESID 161 (P): ----- -0.104 ----- 0.890 ----- ----- RESID 162 (N): -1.075 -0.102 ----- -1.859 ----- -0.060 RESID 163 (Q): -6.881 0.157 ----- -1.536 ----- -0.551 RESID 164 (V): -5.858 0.648 ----- -2.699 ----- 0.667 RESID 165 (Y): -5.403 0.414 ----- 0.137 ----- -0.356 RESID 166 (Y): -6.160 -0.316 ----- 0.294 ----- 0.238 RESID 167 (R): -0.306 ----- ----- 1.333 ----- -0.203 RESID 168 (P): ----- 0.197 ----- 1.089 ----- ----- RESID 169 (V): -0.451 0.238 ----- 1.491 ----- 0.567 RESID 170 (D): ----- ----- ----- 1.325 ----- ----- RESID 171 (Q): -3.135 ----- ----- ----- ----- -0.320 RESID 174 (N): ----- ----- ----- -0.181 ----- ----- RESID 175 (Q): 2.460 -0.789 ----- 0.132 ----- 0.137 RESID 176 (N): -1.106 0.048 ----- 1.099 ----- 0.041 RESID 177 (N): -0.557 0.204 ----- 0.093 ----- 0.507 RESID 178 (F): 6.533 -0.580 ----- ----- ----- 0.714 RESID 179 (V): -0.605 0.252 ----- 0.265 ----- 1.286 RESID 180 (H): -2.276 0.260 ----- -1.037 ----- 0.334 RESID 181 (D): 0.279 0.114 ----- 1.213 ----- -0.881 RESID 182 (C): -0.604 0.317 ----- -3.667 ----- 0.098 RESID 183 (V): 5.005 0.181 ----- -0.907 ----- 1.577 RESID 184 (N): -1.698 0.001 ----- 0.230 ----- 0.304 RESID 185 (I): -1.562 0.086 ----- -3.476 ----- 0.223 RESID 186 (T): 1.727 0.000 ----- 1.735 ----- 0.448 RESID 187 (V): -0.736 0.064 ----- 1.017 ----- 0.247 RESID 188 (K): 0.517 -0.125 ----- 0.913 ----- 0.091 RESID 189 (Q): 0.113 -0.332 ----- -0.105 ----- 0.406 RESID 190 (H): 0.821 -0.106 ----- -0.001 ----- -0.495 RESID 191 (T): -0.158 -0.061 ----- 0.560 ----- -0.134 RESID 198 (G): 0.361 ----- ----- -0.520 ----- -0.239 RESID 199 (E): 1.526 -0.148 ----- 1.438 ----- 0.205 RESID 200 (N): -1.956 -0.199 ----- 0.602 ----- 0.396 RESID 201 (F): 1.768 0.274 ----- 0.924 ----- -0.135 RESID 202 (T): -0.406 0.128 ----- -1.084 ----- 1.012 RESID 203 (E): -4.640 -0.102 ----- 0.746 ----- 0.110 RESID 204 (T): 1.554 -0.334 ----- 0.758 ----- 0.327 RESID 205 (D): -3.389 0.040 ----- 1.131 ----- 0.015 RESID 206 (I): 0.355 -0.363 ----- 0.788 ----- -0.044 RESID 207 (K): -0.032 -0.034 ----- 0.192 ----- 0.303 RESID 208 (I): -0.437 -0.273 ----- 0.504 ----- 0.711 RESID 209 (M): -1.178 -0.260 ----- 0.336 ----- 0.151 RESID 210 (E): -0.542 -0.365 ----- 1.317 ----- 0.525 RESID 211 (R): -2.019 0.146 ----- 0.122 ----- -0.581 RESID 212 (V): 0.489 -0.100 ----- 0.317 ----- 0.238 RESID 213 (V): 0.045 0.072 ----- -0.485 ----- 1.727 RESID 214 (E): 1.433 -0.248 ----- 1.340 ----- 0.122 RESID 215 (Q): -2.283 -0.039 ----- 0.528 ----- -1.292 RESID 216 (M): 0.618 -0.057 ----- 1.355 ----- 0.253 RESID 217 (C): 1.165 0.083 ----- -2.413 ----- 1.685 RESID 218 (I): 3.675 -0.531 ----- 2.329 ----- 0.578 RESID 219 (T): 3.735 -0.039 ----- 1.061 ----- -0.023 RESID 220 (Q): 4.060 -0.434 ----- 0.504 ----- 1.071 RESID 221 (Y): -1.222 -1.292 ----- 0.750 ----- 0.106 RESID 222 (Q): 2.870 -0.020 ----- -0.163 ----- 0.179 RESID 223 (R): -0.537 -0.126 ----- 0.496 ----- 0.431 RESID 224 (E): -1.062 -0.011 ----- -1.358 ----- 0.060 RESID 225 (S): 0.075 -0.012 ----- -0.732 ----- 0.029 RESID 226 (Q): -2.009 -0.043 ----- -1.131 ----- 0.052 RESID 227 (A): 0.273 -0.106 ----- -0.106 ----- -0.109 RESID 228 (Y): -0.382 0.113 ----- -1.492 ----- 0.113 RESID 229 (Y): 3.521 0.128 ----- -1.328 ----- -0.129 RESID 230 (Q): -0.808 -0.020 ----- -0.453 ----- 0.076 RESID 231 (R): -5.500 -0.167 ----- 0.843 ----- -0.609 RESID 232 (G): -3.774 ----- ----- 0.428 ----- ----- RESID 233 (A): -3.520 -0.320 ----- 0.978 ----- -0.265 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 125 Average Difference: 0.364 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 141 Average Difference: 0.066 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 131 Average Difference: -0.106 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 125 Average Difference: -0.132 +/- 0.539 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 112.972 -2.382 RESID 93 (G): CA 45.090 45.090 44.587 0.503 RESID 93 (G): H 8.400 8.400 8.209 0.192 RESID 94 (L): N 121.830 121.830 122.070 -0.240 RESID 94 (L): HA 4.350 4.350 4.633 -0.283 RESID 94 (L): CA 54.930 54.930 54.368 0.562 RESID 94 (L): H 8.090 8.090 8.328 -0.238 RESID 95 (V): N 123.650 123.650 125.648 -1.998 RESID 95 (V): HA 4.390 4.390 4.352 0.038 RESID 95 (V): CA 59.790 59.790 60.728 -0.938 RESID 95 (V): H 8.190 8.190 8.316 -0.126 RESID 96 (P): HA 4.400 4.400 4.621 -0.221 RESID 96 (P): CA 63.090 63.090 62.442 0.648 RESID 97 (R): N 122.070 122.070 120.428 1.642 RESID 97 (R): HA 4.300 4.300 4.652 -0.352 RESID 97 (R): CA 56.330 56.330 55.961 0.369 RESID 97 (R): H 8.480 8.480 8.602 -0.122 RESID 98 (G): N 110.220 110.220 111.623 -1.403 RESID 98 (G): CA 45.110 45.110 45.344 -0.234 RESID 98 (G): H 8.450 8.450 8.273 0.177 RESID 99 (S): N 115.430 115.430 116.951 -1.521 RESID 99 (S): HA 4.410 4.410 5.173 -0.763 RESID 99 (S): CA 58.260 58.260 57.851 0.409 RESID 99 (S): H 8.210 8.210 9.058 -0.848 RESID 100 (H): N 120.530 120.530 121.638 -1.108 RESID 100 (H): HA 4.710 4.710 4.878 -0.168 RESID 100 (H): CA 55.450 55.450 55.410 0.041 RESID 100 (H): H 8.580 8.580 8.095 0.485 RESID 101 (M): N 121.880 121.880 121.704 0.176 RESID 101 (M): HA 4.470 4.470 4.720 -0.250 RESID 101 (M): CA 55.420 55.420 55.248 0.172 RESID 101 (M): H 8.360 8.360 8.629 -0.269 RESID 102 (S): N 117.310 117.310 118.057 -0.747 RESID 102 (S): HA 4.440 4.440 4.603 -0.163 RESID 102 (S): CA 58.130 58.130 58.260 -0.130 RESID 102 (S): H 8.420 8.420 8.464 -0.044 RESID 103 (N): N 121.190 121.190 121.511 -0.321 RESID 103 (N): HA 4.720 4.720 4.997 -0.277 RESID 103 (N): CA 52.960 52.960 53.061 -0.101 RESID 103 (N): H 8.460 8.460 8.511 -0.051 RESID 104 (K): N 122.860 122.860 120.688 2.172 RESID 104 (K): HA 4.590 4.590 4.576 0.014 RESID 104 (K): CA 54.130 54.130 55.631 -1.501 RESID 104 (K): H 8.270 8.270 8.466 -0.196 RESID 105 (P): HA 4.450 4.450 4.505 -0.055 RESID 105 (P): CA 63.070 63.070 62.737 0.333 RESID 106 (S): N 117.030 117.030 118.337 -1.307 RESID 106 (S): HA 4.430 4.430 4.760 -0.330 RESID 106 (S): CA 58.040 58.040 57.643 0.397 RESID 106 (S): H 8.460 8.460 8.182 0.278 RESID 107 (K): N 124.250 124.250 121.845 2.405 RESID 107 (K): HA 4.620 4.620 4.677 -0.057 RESID 107 (K): CA 54.150 54.150 53.933 0.217 RESID 107 (K): H 8.350 8.350 8.517 -0.167 RESID 108 (P): HA 4.410 4.410 4.375 0.035 RESID 108 (P): CA 63.010 63.010 62.737 0.273 RESID 109 (K): N 122.100 122.100 123.477 -1.377 RESID 109 (K): HA 4.330 4.330 4.523 -0.193 RESID 109 (K): CA 56.320 56.320 56.044 0.277 RESID 109 (K): H 8.520 8.520 8.558 -0.038 RESID 110 (T): N 115.400 115.400 116.097 -0.697 RESID 110 (T): HA 4.320 4.320 4.521 -0.201 RESID 110 (T): CA 61.600 61.600 61.598 0.002 RESID 110 (T): H 8.140 8.140 8.419 -0.279 RESID 111 (N): N 121.410 121.410 123.430 -2.020 RESID 111 (N): HA 4.720 4.720 4.916 -0.196 RESID 111 (N): CA 53.030 53.030 53.542 -0.512 RESID 111 (N): H 8.540 8.540 8.423 0.117 RESID 112 (M): N 121.350 121.350 121.296 0.054 RESID 112 (M): HA 4.430 4.430 4.851 -0.421 RESID 112 (M): CA 55.380 55.380 55.251 0.129 RESID 112 (M): H 8.350 8.350 8.275 0.075 RESID 113 (K): N 122.440 122.440 119.779 2.661 RESID 113 (K): HA 4.240 4.240 4.470 -0.230 RESID 113 (K): CA 56.310 56.310 56.327 -0.017 RESID 113 (K): H 8.300 8.300 8.335 -0.035 RESID 114 (H): N 120.690 120.690 122.647 -1.957 RESID 114 (H): HA 4.680 4.680 4.948 -0.268 RESID 114 (H): CA 55.240 55.240 55.476 -0.236 RESID 114 (H): H 8.500 8.500 8.675 -0.175 RESID 115 (V): N 122.760 122.760 125.227 -2.467 RESID 115 (V): HA 4.080 4.080 3.947 0.133 RESID 115 (V): CA 61.950 61.950 61.540 0.410 RESID 115 (V): H 8.180 8.180 8.301 -0.121 RESID 116 (A): N 128.280 128.280 129.428 -1.148 RESID 116 (A): HA 4.290 4.290 4.523 -0.233 RESID 116 (A): CA 52.530 52.530 51.468 1.062 RESID 116 (A): H 8.460 8.460 8.342 0.118 RESID 117 (G): N 108.690 108.690 106.835 1.855 RESID 117 (G): CA 45.040 45.040 45.468 -0.428 RESID 117 (G): H 8.370 8.370 8.238 0.132 RESID 118 (A): N 123.840 123.840 123.548 0.292 RESID 118 (A): HA 4.280 4.280 4.769 -0.489 RESID 118 (A): CA 52.410 52.410 51.854 0.556 RESID 118 (A): H 8.140 8.140 8.324 -0.184 RESID 119 (A): N 123.300 123.300 123.244 0.056 RESID 119 (A): HA 4.260 4.260 4.837 -0.577 RESID 119 (A): CA 52.320 52.320 51.723 0.597 RESID 119 (A): H 8.290 8.290 8.535 -0.245 RESID 120 (A): N 123.370 123.370 121.167 2.203 RESID 120 (A): HA 4.250 4.250 5.257 -1.007 RESID 120 (A): CA 52.290 52.290 51.973 0.317 RESID 120 (A): H 8.210 8.210 9.913 -1.703 RESID 121 (A): N 123.340 123.340 121.651 1.689 RESID 121 (A): HA 4.280 4.280 5.306 -1.026 RESID 121 (A): CA 52.600 52.600 51.824 0.776 RESID 121 (A): H 8.240 8.240 9.784 -1.544 RESID 122 (G): N 107.920 107.920 106.862 1.058 RESID 122 (G): CA 45.040 45.040 44.989 0.051 RESID 122 (G): H 8.270 8.270 9.921 -1.651 RESID 123 (A): N 123.510 123.510 122.233 1.277 RESID 123 (A): HA 4.340 4.340 4.522 -0.182 RESID 123 (A): CA 52.230 52.230 51.921 0.309 RESID 123 (A): H 8.060 8.060 8.038 0.022 RESID 124 (V): N 119.700 119.700 122.889 -3.189 RESID 124 (V): HA 4.100 4.100 4.430 -0.330 RESID 124 (V): CA 62.240 62.240 62.219 0.021 RESID 124 (V): H 8.130 8.130 8.329 -0.199 RESID 125 (V): N 124.750 124.750 125.362 -0.612 RESID 125 (V): HA 4.080 4.080 4.331 -0.251 RESID 125 (V): CA 62.520 62.520 62.501 0.020 RESID 125 (V): H 8.260 8.260 8.503 -0.243 RESID 126 (G): N 113.270 113.270 112.350 0.920 RESID 126 (G): CA 45.240 45.240 44.850 0.390 RESID 126 (G): H 8.550 8.550 8.838 -0.288 RESID 127 (G): N 108.440 108.440 107.949 0.491 RESID 127 (G): CA 45.260 45.260 44.220 1.040 RESID 127 (G): H 8.260 8.260 7.805 0.455 RESID 128 (L): N 121.690 121.690 121.489 0.201 RESID 128 (L): HA 4.350 4.350 4.163 0.187 RESID 128 (L): CA 54.850 54.850 56.301 -1.452 RESID 128 (L): H 8.200 8.200 8.275 -0.075 RESID 129 (G): N 109.760 109.760 102.529 7.231 RESID 129 (G): CA 46.130 46.130 44.072 2.058 RESID 129 (G): H 8.510 8.510 7.986 0.524 RESID 130 (G): N 109.030 109.030 108.392 0.638 RESID 130 (G): CA 45.090 45.090 44.529 0.561 RESID 130 (G): H 8.330 8.330 7.458 0.872 RESID 131 (Y): N 117.720 117.720 119.307 -1.587 RESID 131 (Y): HA 4.450 4.450 4.671 -0.221 RESID 131 (Y): CA 58.020 58.020 55.180 2.840 RESID 131 (Y): H 7.750 7.750 7.666 0.084 RESID 132 (M): N 121.170 121.170 124.975 -3.805 RESID 132 (M): HA 4.520 4.520 4.588 -0.068 RESID 132 (M): CA 53.620 53.620 54.163 -0.543 RESID 132 (M): H 9.070 9.070 8.528 0.542 RESID 133 (L): N 121.230 121.230 120.180 1.050 RESID 133 (L): HA 4.500 4.500 4.502 -0.002 RESID 133 (L): CA 53.250 53.250 54.427 -1.177 RESID 133 (L): H 8.060 8.060 7.364 0.696 RESID 134 (G): N 114.860 114.860 106.052 8.808 RESID 134 (G): CA 44.810 44.810 44.922 -0.112 RESID 134 (G): H 9.350 9.350 8.192 1.158 RESID 135 (S): N 113.130 113.130 119.576 -6.446 RESID 135 (S): HA 4.440 4.440 4.341 0.099 RESID 135 (S): CA 58.390 58.390 60.142 -1.752 RESID 135 (S): H 8.290 8.290 8.575 -0.285 RESID 136 (V): N 121.920 121.920 117.628 4.292 RESID 136 (V): HA 4.040 4.040 4.314 -0.274 RESID 136 (V): CA 64.070 64.070 61.632 2.438 RESID 136 (V): H 8.460 8.460 7.784 0.676 RESID 137 (M): N 126.160 126.160 124.283 1.877 RESID 137 (M): HA 4.780 4.780 4.712 0.068 RESID 137 (M): CA 53.730 53.730 55.799 -2.069 RESID 137 (M): H 8.860 8.860 8.317 0.543 RESID 138 (S): N 116.210 116.210 120.346 -4.136 RESID 138 (S): HA 4.310 4.310 4.454 -0.144 RESID 138 (S): CA 58.660 58.660 59.109 -0.449 RESID 138 (S): H 8.400 8.400 8.530 -0.130 RESID 139 (R): N 126.130 126.130 121.899 4.231 RESID 139 (R): HA 4.400 4.400 4.560 -0.160 RESID 139 (R): CA 54.970 54.970 54.784 0.186 RESID 139 (R): H 8.620 8.620 7.957 0.663 RESID 140 (P): HA 4.360 4.360 4.555 -0.195 RESID 140 (P): CA 62.440 62.440 63.138 -0.698 RESID 141 (L): N 125.170 125.170 114.117 11.053 RESID 141 (L): HA 4.550 4.550 4.610 -0.060 RESID 141 (L): CA 54.310 54.310 55.142 -0.832 RESID 141 (L): H 8.680 8.680 8.122 0.558 RESID 142 (I): N 122.270 122.270 117.349 4.921 RESID 142 (I): HA 3.920 3.920 3.958 -0.038 RESID 142 (I): CA 59.500 59.500 59.905 -0.405 RESID 142 (I): H 6.950 6.950 7.466 -0.516 RESID 143 (H): N 121.930 121.930 126.799 -4.869 RESID 143 (H): HA 4.920 4.920 4.906 0.014 RESID 143 (H): CA 54.050 54.050 54.388 -0.338 RESID 143 (H): H 8.300 8.300 8.227 0.073 RESID 144 (F): N 125.280 125.280 124.505 0.775 RESID 144 (F): HA 4.200 4.200 4.445 -0.245 RESID 144 (F): CA 59.880 59.880 59.369 0.511 RESID 144 (F): H 10.290 10.290 8.790 1.500 RESID 145 (G): N 108.730 108.730 105.649 3.081 RESID 145 (G): CA 45.640 45.640 45.504 0.136 RESID 145 (G): H 9.010 9.010 8.871 0.139 RESID 146 (N): N 114.440 114.440 120.167 -5.727 RESID 146 (N): HA 4.840 4.840 4.939 -0.099 RESID 146 (N): CA 52.550 52.550 52.373 0.177 RESID 146 (N): H 7.260 7.260 8.261 -1.001 RESID 147 (D): N 123.420 123.420 118.993 4.427 RESID 147 (D): HA 4.410 4.410 4.545 -0.135 RESID 147 (D): CA 57.780 57.780 56.597 1.183 RESID 147 (D): H 8.960 8.960 8.714 0.246 RESID 148 (Y): N 120.140 120.140 122.426 -2.286 RESID 148 (Y): HA 4.200 4.200 4.335 -0.135 RESID 148 (Y): CA 61.690 61.690 61.439 0.251 RESID 148 (Y): H 8.370 8.370 8.201 0.169 RESID 149 (E): N 119.660 119.660 118.259 1.401 RESID 149 (E): HA 3.530 3.530 3.914 -0.384 RESID 149 (E): CA 59.790 59.790 59.817 -0.027 RESID 149 (E): H 8.310 8.310 8.926 -0.616 RESID 150 (D): N 118.270 118.270 119.484 -1.214 RESID 150 (D): HA 4.680 4.680 3.998 0.682 RESID 150 (D): CA 58.530 58.530 56.980 1.550 RESID 150 (D): H 7.990 7.990 8.151 -0.161 RESID 151 (R): N 120.120 120.120 119.552 0.568 RESID 151 (R): HA 3.980 3.980 3.941 0.039 RESID 151 (R): CA 59.400 59.400 59.277 0.123 RESID 151 (R): H 8.080 8.080 7.852 0.228 RESID 152 (Y): N 121.190 121.190 120.176 1.014 RESID 152 (Y): HA 3.840 3.840 3.945 -0.105 RESID 152 (Y): CA 61.980 61.980 61.847 0.133 RESID 152 (Y): H 8.440 8.440 8.189 0.251 RESID 153 (Y): N 119.240 119.240 121.191 -1.951 RESID 153 (Y): HA 4.270 4.270 4.367 -0.097 RESID 153 (Y): CA 61.330 61.330 61.043 0.287 RESID 153 (Y): H 8.800 8.800 8.018 0.781 RESID 154 (R): N 116.780 116.780 116.202 0.578 RESID 154 (R): HA 3.670 3.670 3.719 -0.049 RESID 154 (R): CA 59.750 59.750 58.169 1.581 RESID 154 (R): H 7.650 7.650 7.816 -0.166 RESID 155 (E): N 115.760 115.760 118.736 -2.976 RESID 155 (E): HA 4.080 4.080 4.123 -0.043 RESID 155 (E): CA 58.060 58.060 58.842 -0.782 RESID 155 (E): H 8.000 8.000 7.943 0.057 RESID 156 (N): N 115.180 115.180 117.222 -2.042 RESID 156 (N): HA 4.610 4.610 4.220 0.390 RESID 156 (N): CA 54.340 54.340 53.233 1.107 RESID 156 (N): H 7.550 7.550 8.092 -0.542 RESID 157 (M): N 119.090 119.090 119.639 -0.549 RESID 157 (M): HA 3.640 3.640 3.486 0.154 RESID 157 (M): CA 59.900 59.900 56.737 3.163 RESID 157 (M): H 7.550 7.550 7.314 0.236 RESID 158 (Y): N 114.330 114.330 112.238 2.092 RESID 158 (Y): HA 4.190 4.190 4.281 -0.091 RESID 158 (Y): CA 59.150 59.150 58.547 0.603 RESID 158 (Y): H 7.580 7.580 7.230 0.350 RESID 159 (R): N 118.600 118.600 120.207 -1.607 RESID 159 (R): HA 4.050 4.050 3.902 0.148 RESID 159 (R): CA 56.310 56.310 57.431 -1.121 RESID 159 (R): H 7.540 7.540 6.834 0.706 RESID 160 (Y): N 119.820 119.820 114.303 5.517 RESID 160 (Y): HA 4.930 4.930 5.194 -0.264 RESID 160 (Y): CA 54.140 54.140 53.886 0.254 RESID 160 (Y): H 7.400 7.400 6.922 0.478 RESID 161 (P): HA 4.460 4.460 4.567 -0.107 RESID 161 (P): CA 63.580 63.580 62.766 0.814 RESID 162 (N): N 115.480 115.480 117.720 -2.240 RESID 162 (N): HA 4.670 4.670 4.756 -0.086 RESID 162 (N): CA 51.570 51.570 53.476 -1.906 RESID 162 (N): H 8.500 8.500 8.546 -0.046 RESID 163 (Q): N 112.870 112.870 119.562 -6.692 RESID 163 (Q): HA 4.530 4.530 4.312 0.218 RESID 163 (Q): CA 54.240 54.240 56.525 -2.285 RESID 163 (Q): H 7.300 7.300 7.884 -0.584 RESID 164 (V): N 112.970 112.970 121.210 -8.240 RESID 164 (V): HA 4.920 4.920 4.335 0.585 RESID 164 (V): CA 58.770 58.770 60.992 -2.222 RESID 164 (V): H 8.610 8.610 8.221 0.389 RESID 165 (Y): N 121.190 121.190 125.369 -4.179 RESID 165 (Y): HA 5.570 5.570 4.802 0.768 RESID 165 (Y): CA 57.040 57.040 57.029 0.011 RESID 165 (Y): H 8.430 8.430 8.831 -0.401 RESID 166 (Y): N 111.090 111.090 115.141 -4.051 RESID 166 (Y): HA 4.810 4.810 4.841 -0.031 RESID 166 (Y): CA 55.940 55.940 56.629 -0.689 RESID 166 (Y): H 8.550 8.550 8.069 0.481 RESID 167 (R): N 121.560 121.560 119.589 1.971 RESID 167 (R): CA 54.440 54.440 52.525 1.915 RESID 167 (R): H 8.450 8.450 8.566 -0.116 RESID 168 (P): HA 4.560 4.560 4.604 -0.043 RESID 168 (P): CA 63.550 63.550 62.053 1.497 RESID 169 (V): N 119.190 119.190 118.167 1.023 RESID 169 (V): HA 4.220 4.220 3.550 0.670 RESID 169 (V): CA 63.520 63.520 63.343 0.177 RESID 169 (V): H 8.580 8.580 7.850 0.730 RESID 170 (D): CA 54.400 54.400 53.316 1.084 RESID 171 (Q): N 115.590 115.590 119.330 -3.740 RESID 171 (Q): H 8.220 8.220 7.421 0.799 RESID 174 (N): CA 52.380 52.380 53.020 -0.640 RESID 175 (Q): N 119.820 119.820 118.876 0.944 RESID 175 (Q): HA 2.980 2.980 3.684 -0.704 RESID 175 (Q): CA 59.070 59.070 59.085 -0.015 RESID 175 (Q): H 8.620 8.620 8.418 0.202 RESID 176 (N): N 117.320 117.320 118.134 -0.814 RESID 176 (N): HA 4.230 4.230 3.779 0.451 RESID 176 (N): CA 56.490 56.490 55.554 0.936 RESID 176 (N): H 8.400 8.400 8.202 0.198 RESID 177 (N): N 118.470 118.470 118.891 -0.421 RESID 177 (N): HA 4.560 4.560 4.414 0.146 RESID 177 (N): CA 56.160 56.160 56.480 -0.320 RESID 177 (N): H 8.590 8.590 8.140 0.450 RESID 178 (F): N 121.170 121.170 116.928 4.242 RESID 178 (F): HA 4.210 4.210 4.687 -0.477 RESID 178 (F): H 8.410 8.410 7.644 0.766 RESID 179 (V): N 120.330 120.330 120.665 -0.335 RESID 179 (V): HA 3.430 3.430 3.023 0.407 RESID 179 (V): CA 67.690 67.690 66.974 0.716 RESID 179 (V): H 8.900 8.900 7.522 1.378 RESID 180 (H): N 116.640 116.640 117.233 -0.593 RESID 180 (H): HA 4.310 4.310 4.139 0.171 RESID 180 (H): CA 59.330 59.330 59.319 0.011 RESID 180 (H): H 8.370 8.370 7.973 0.397 RESID 181 (D): N 118.490 118.490 119.353 -0.863 RESID 181 (D): HA 4.550 4.550 4.601 -0.051 RESID 181 (D): CA 57.170 57.170 55.688 1.482 RESID 181 (D): H 7.480 7.480 7.758 -0.278 RESID 182 (C): N 119.320 119.320 120.497 -1.177 RESID 182 (C): HA 4.680 4.680 4.246 0.434 RESID 182 (C): CA 58.460 58.460 61.686 -3.226 RESID 182 (C): H 8.080 8.080 8.119 -0.039 RESID 183 (V): N 124.480 124.480 119.605 4.875 RESID 183 (V): HA 3.650 3.650 3.591 0.059 RESID 183 (V): CA 66.410 66.410 67.258 -0.848 RESID 183 (V): H 9.170 9.170 8.071 1.099 RESID 184 (N): N 116.530 116.530 119.017 -2.487 RESID 184 (N): HA 4.280 4.280 4.392 -0.112 RESID 184 (N): CA 56.650 56.650 56.576 0.074 RESID 184 (N): H 7.640 7.640 7.487 0.153 RESID 185 (I): N 117.850 117.850 119.095 -1.245 RESID 185 (I): HA 3.710 3.710 3.655 0.055 RESID 185 (I): CA 62.260 62.260 65.631 -3.371 RESID 185 (I): H 8.630 8.630 8.199 0.431 RESID 186 (T): N 117.980 117.980 116.632 1.348 RESID 186 (T): HA 4.020 4.020 4.190 -0.170 RESID 186 (T): CA 68.820 68.820 66.936 1.884 RESID 186 (T): H 8.110 8.110 7.579 0.531 RESID 187 (V): N 120.320 120.320 121.716 -1.396 RESID 187 (V): HA 3.580 3.580 3.623 -0.043 RESID 187 (V): CA 67.780 67.780 67.224 0.556 RESID 187 (V): H 8.700 8.700 8.516 0.184 RESID 188 (K): N 120.350 120.350 119.439 0.911 RESID 188 (K): HA 4.010 4.010 4.192 -0.182 RESID 188 (K): CA 59.670 59.670 58.288 1.382 RESID 188 (K): H 7.790 7.790 8.068 -0.278 RESID 189 (Q): N 115.390 115.390 116.350 -0.960 RESID 189 (Q): HA 3.990 3.990 4.205 -0.215 RESID 189 (Q): CA 57.150 57.150 57.417 -0.267 RESID 189 (Q): H 8.140 8.140 8.161 -0.021 RESID 190 (H): N 116.800 116.800 118.357 -1.557 RESID 190 (H): HA 4.560 4.560 4.561 -0.001 RESID 190 (H): CA 58.100 58.100 58.685 -0.585 RESID 190 (H): H 7.800 7.800 7.916 -0.116 RESID 191 (T): N 110.420 110.420 109.869 0.551 RESID 191 (T): HA 4.360 4.360 4.497 -0.137 RESID 191 (T): CA 62.960 62.960 61.873 1.087 RESID 191 (T): H 7.910 7.910 7.633 0.277 RESID 198 (G): N 108.970 108.970 109.172 -0.202 RESID 198 (G): CA 45.600 45.600 45.774 -0.174 RESID 198 (G): H 8.150 8.150 8.101 0.049 RESID 199 (E): N 119.480 119.480 119.704 -0.224 RESID 199 (E): HA 4.210 4.210 3.763 0.447 RESID 199 (E): CA 56.320 56.320 56.513 -0.193 RESID 199 (E): H 8.000 8.000 8.200 -0.200 RESID 200 (N): N 118.430 118.430 122.040 -3.610 RESID 200 (N): HA 4.580 4.580 4.557 0.023 RESID 200 (N): CA 53.260 53.260 52.751 0.509 RESID 200 (N): H 8.410 8.410 7.710 0.700 RESID 201 (F): N 120.550 120.550 119.869 0.681 RESID 201 (F): HA 5.160 5.160 4.807 0.353 RESID 201 (F): CA 57.010 57.010 56.721 0.289 RESID 201 (F): H 8.270 8.270 8.386 -0.116 RESID 202 (T): N 115.550 115.550 117.531 -1.981 RESID 202 (T): HA 4.640 4.640 4.257 0.383 RESID 202 (T): CA 60.420 60.420 61.924 -1.504 RESID 202 (T): H 9.650 9.650 8.595 1.055 RESID 203 (E): N 119.810 119.810 125.429 -5.619 RESID 203 (E): HA 4.030 4.030 4.052 -0.022 RESID 203 (E): CA 60.000 60.000 59.625 0.375 RESID 203 (E): H 9.090 9.090 8.967 0.123 RESID 204 (T): N 116.250 116.250 113.544 2.706 RESID 204 (T): HA 3.780 3.780 4.063 -0.283 RESID 204 (T): CA 66.760 66.760 65.615 1.145 RESID 204 (T): H 7.940 7.940 7.611 0.329 RESID 205 (D): N 119.350 119.350 122.511 -3.161 RESID 205 (D): HA 4.530 4.530 4.451 0.079 RESID 205 (D): CA 58.190 58.190 56.494 1.696 RESID 205 (D): H 7.530 7.530 7.481 0.049 RESID 206 (I): N 118.970 118.970 118.932 0.038 RESID 206 (I): HA 3.440 3.440 3.678 -0.238 RESID 206 (I): CA 64.700 64.700 63.967 0.733 RESID 206 (I): H 8.090 8.090 8.341 -0.251 RESID 207 (K): N 119.450 119.450 119.694 -0.244 RESID 207 (K): HA 4.040 4.040 3.978 0.062 RESID 207 (K): CA 59.270 59.270 59.586 -0.316 RESID 207 (K): H 7.730 7.730 7.440 0.290 RESID 208 (I): N 119.710 119.710 119.468 0.242 RESID 208 (I): HA 3.590 3.590 3.818 -0.228 RESID 208 (I): CA 65.150 65.150 64.511 0.639 RESID 208 (I): H 7.950 7.950 7.405 0.545 RESID 209 (M): N 119.250 119.250 119.114 0.136 RESID 209 (M): HA 3.450 3.450 3.650 -0.200 RESID 209 (M): CA 60.010 60.010 58.494 1.516 RESID 209 (M): H 8.860 8.860 7.906 0.954 RESID 210 (E): N 117.310 117.310 118.085 -0.775 RESID 210 (E): HA 3.610 3.610 3.989 -0.379 RESID 210 (E): CA 60.730 60.730 59.169 1.561 RESID 210 (E): H 8.530 8.530 8.472 0.058 RESID 211 (R): N 117.840 117.840 119.971 -2.131 RESID 211 (R): HA 4.150 4.150 3.970 0.180 RESID 211 (R): CA 58.550 58.550 59.014 -0.464 RESID 211 (R): H 7.190 7.190 7.351 -0.161 RESID 212 (V): N 120.270 120.270 119.407 0.863 RESID 212 (V): HA 3.470 3.470 3.502 -0.032 RESID 212 (V): CA 66.320 66.320 65.770 0.550 RESID 212 (V): H 8.290 8.290 7.825 0.465 RESID 213 (V): N 119.290 119.290 119.969 -0.679 RESID 213 (V): HA 3.620 3.620 3.405 0.215 RESID 213 (V): CA 66.230 66.230 66.786 -0.556 RESID 213 (V): H 9.090 9.090 7.425 1.665 RESID 214 (E): N 121.240 121.240 119.106 2.134 RESID 214 (E): HA 3.540 3.540 3.834 -0.294 RESID 214 (E): CA 61.010 61.010 59.669 1.341 RESID 214 (E): H 8.060 8.060 8.230 -0.170 RESID 215 (Q): N 114.670 114.670 117.264 -2.594 RESID 215 (Q): HA 3.940 3.940 3.931 0.009 RESID 215 (Q): CA 58.590 58.590 57.902 0.688 RESID 215 (Q): H 7.110 7.110 8.342 -1.232 RESID 216 (M): N 119.420 119.420 119.114 0.306 RESID 216 (M): HA 4.120 4.120 4.255 -0.135 RESID 216 (M): CA 59.800 59.800 56.881 2.919 RESID 216 (M): H 7.930 7.930 7.668 0.262 RESID 217 (C): N 119.180 119.180 118.076 1.104 RESID 217 (C): HA 4.360 4.360 4.165 0.195 RESID 217 (C): CA 59.830 59.830 62.199 -2.369 RESID 217 (C): H 9.290 9.290 7.640 1.650 RESID 218 (I): N 123.830 123.830 119.984 3.846 RESID 218 (I): HA 3.480 3.480 3.735 -0.255 RESID 218 (I): CA 66.760 66.760 64.513 2.247 RESID 218 (I): H 8.290 8.290 7.790 0.500 RESID 219 (T): N 118.510 118.510 114.732 3.778 RESID 219 (T): HA 3.880 3.880 3.819 0.061 RESID 219 (T): CA 67.270 67.270 65.758 1.512 RESID 219 (T): H 8.040 8.040 7.914 0.126 RESID 220 (Q): N 122.470 122.470 118.537 3.933 RESID 220 (Q): HA 3.620 3.620 4.094 -0.474 RESID 220 (Q): CA 58.570 58.570 57.781 0.789 RESID 220 (Q): H 8.800 8.800 7.580 1.220 RESID 221 (Y): N 120.710 120.710 122.140 -1.430 RESID 221 (Y): HA 2.880 2.880 4.105 -1.225 RESID 221 (Y): CA 62.150 62.150 61.652 0.498 RESID 221 (Y): H 8.580 8.580 8.471 0.109 RESID 222 (Q): N 119.940 119.940 117.173 2.767 RESID 222 (Q): HA 3.700 3.700 3.645 0.055 RESID 222 (Q): CA 59.080 59.080 59.385 -0.305 RESID 222 (Q): H 8.190 8.190 8.458 -0.268 RESID 223 (R): N 119.010 119.010 119.770 -0.760 RESID 223 (R): HA 3.950 3.950 4.100 -0.150 RESID 223 (R): CA 59.290 59.290 58.666 0.624 RESID 223 (R): H 8.040 8.040 7.522 0.518 RESID 224 (E): N 117.730 117.730 119.443 -1.713 RESID 224 (E): HA 4.000 4.000 3.946 0.054 RESID 224 (E): CA 57.720 57.720 59.065 -1.345 RESID 224 (E): H 8.300 8.300 8.560 -0.260 RESID 225 (S): N 115.010 115.010 115.203 -0.193 RESID 225 (S): HA 3.940 3.940 4.044 -0.104 RESID 225 (S): CA 61.080 61.080 62.169 -1.089 RESID 225 (S): H 8.300 8.300 8.448 -0.148 RESID 226 (Q): N 120.360 120.360 121.747 -1.387 RESID 226 (Q): HA 4.120 4.120 4.082 0.038 RESID 226 (Q): CA 57.900 57.900 59.310 -1.410 RESID 226 (Q): H 7.610 7.610 7.538 0.072 RESID 227 (A): N 120.990 120.990 122.011 -1.021 RESID 227 (A): HA 4.140 4.140 4.310 -0.170 RESID 227 (A): CA 53.870 53.870 54.460 -0.590 RESID 227 (A): H 7.590 7.590 7.766 -0.176 RESID 228 (Y): N 118.640 118.640 119.626 -0.986 RESID 228 (Y): HA 4.210 4.210 4.027 0.183 RESID 228 (Y): CA 59.880 59.880 61.437 -1.557 RESID 228 (Y): H 7.910 7.910 8.096 -0.186 RESID 229 (Y): N 118.590 118.590 117.732 0.858 RESID 229 (Y): HA 4.340 4.340 4.015 0.325 RESID 229 (Y): CA 59.080 59.080 60.777 -1.697 RESID 229 (Y): H 7.860 7.860 8.116 -0.256 RESID 230 (Q): N 119.830 119.830 114.258 5.572 RESID 230 (Q): HA 4.210 4.210 4.591 -0.381 RESID 230 (Q): CA 56.230 56.230 54.303 1.927 RESID 230 (Q): H 7.910 7.910 7.629 0.281 RESID 231 (R): N 120.870 120.870 124.786 -3.916 RESID 231 (R): HA 4.220 4.220 4.253 -0.033 RESID 231 (R): CA 56.720 56.720 56.431 0.289 RESID 231 (R): H 7.970 7.970 8.666 -0.696 RESID 232 (G): N 109.490 109.490 110.811 -1.321 RESID 232 (G): CA 45.090 45.090 45.011 0.079 RESID 233 (A): N 124.100 124.100 123.605 0.495 RESID 233 (A): HA 4.340 4.340 5.025 -0.685 RESID 233 (A): CA 52.330 52.330 51.605 0.726 RESID 233 (A): H 8.070 8.070 8.251 -0.180 N HA C CA CB H RESID 94 (L): -0.240 -0.283 ----- 0.562 ----- -0.238 RESID 95 (V): -1.998 0.038 ----- -0.938 ----- -0.126 RESID 96 (P): ----- -0.221 ----- 0.648 ----- ----- RESID 97 (R): 1.642 -0.352 ----- 0.369 ----- -0.122 RESID 98 (G): -1.403 ----- ----- -0.234 ----- 0.177 RESID 99 (S): -1.521 -0.763 ----- 0.409 ----- -0.848 RESID 100 (H): -1.108 -0.168 ----- 0.041 ----- 0.485 RESID 101 (M): 0.176 -0.250 ----- 0.172 ----- -0.269 RESID 102 (S): -0.747 -0.163 ----- -0.130 ----- -0.044 RESID 103 (N): -0.321 -0.277 ----- -0.101 ----- -0.051 RESID 104 (K): 2.172 0.014 ----- -1.501 ----- -0.196 RESID 105 (P): ----- -0.055 ----- 0.333 ----- ----- RESID 106 (S): -1.307 -0.330 ----- 0.397 ----- 0.278 RESID 107 (K): 2.405 -0.057 ----- 0.217 ----- -0.167 RESID 108 (P): ----- 0.035 ----- 0.273 ----- ----- RESID 109 (K): -1.377 -0.193 ----- 0.277 ----- -0.038 RESID 110 (T): -0.697 -0.201 ----- 0.002 ----- -0.279 RESID 111 (N): -2.020 -0.196 ----- -0.512 ----- 0.117 RESID 112 (M): 0.054 -0.421 ----- 0.129 ----- 0.075 RESID 113 (K): 2.661 -0.230 ----- -0.017 ----- -0.035 RESID 114 (H): -1.957 -0.268 ----- -0.236 ----- -0.175 RESID 115 (V): -2.467 0.133 ----- 0.410 ----- -0.121 RESID 116 (A): -1.148 -0.233 ----- 1.062 ----- 0.118 RESID 117 (G): 1.855 ----- ----- -0.428 ----- 0.132 RESID 118 (A): 0.292 -0.489 ----- 0.556 ----- -0.184 RESID 119 (A): 0.056 -0.577 ----- 0.597 ----- -0.245 RESID 120 (A): 2.203 -1.007 ----- 0.317 ----- -1.703 RESID 121 (A): 1.689 -1.026 ----- 0.776 ----- -1.544 RESID 122 (G): 1.058 ----- ----- 0.051 ----- -1.651 RESID 123 (A): 1.277 -0.182 ----- 0.309 ----- 0.022 RESID 124 (V): -3.189 -0.330 ----- 0.021 ----- -0.199 RESID 125 (V): -0.612 -0.251 ----- 0.020 ----- -0.243 RESID 126 (G): 0.920 ----- ----- 0.390 ----- -0.288 RESID 127 (G): 0.491 ----- ----- 1.040 ----- 0.455 RESID 128 (L): 0.201 0.187 ----- -1.452 ----- -0.075 RESID 129 (G): 7.231 ----- ----- 2.058 ----- 0.524 RESID 130 (G): 0.638 ----- ----- 0.561 ----- 0.872 RESID 131 (Y): -1.587 -0.221 ----- 2.840 ----- 0.084 RESID 132 (M): -3.805 -0.068 ----- -0.543 ----- 0.542 RESID 133 (L): 1.050 -0.002 ----- -1.177 ----- 0.696 RESID 134 (G): 8.808 ----- ----- -0.112 ----- 1.158 RESID 135 (S): -6.446 0.099 ----- -1.752 ----- -0.285 RESID 136 (V): 4.292 -0.274 ----- 2.438 ----- 0.676 RESID 137 (M): 1.877 0.068 ----- -2.069 ----- 0.543 RESID 138 (S): -4.136 -0.144 ----- -0.449 ----- -0.130 RESID 139 (R): 4.231 -0.160 ----- 0.186 ----- 0.663 RESID 140 (P): ----- -0.195 ----- -0.698 ----- ----- RESID 141 (L): 11.053 -0.060 ----- -0.832 ----- 0.558 RESID 142 (I): 4.921 -0.038 ----- -0.405 ----- -0.516 RESID 143 (H): -4.869 0.014 ----- -0.338 ----- 0.073 RESID 144 (F): 0.775 -0.245 ----- 0.511 ----- 1.500 RESID 145 (G): 3.081 ----- ----- 0.136 ----- 0.139 RESID 146 (N): -5.727 -0.099 ----- 0.177 ----- -1.001 RESID 147 (D): 4.427 -0.135 ----- 1.183 ----- 0.246 RESID 148 (Y): -2.286 -0.135 ----- 0.251 ----- 0.169 RESID 149 (E): 1.401 -0.384 ----- -0.027 ----- -0.616 RESID 150 (D): -1.214 0.682 ----- 1.550 ----- -0.161 RESID 151 (R): 0.568 0.039 ----- 0.123 ----- 0.228 RESID 152 (Y): 1.014 -0.105 ----- 0.133 ----- 0.251 RESID 153 (Y): -1.951 -0.097 ----- 0.287 ----- 0.781 RESID 154 (R): 0.578 -0.049 ----- 1.581 ----- -0.166 RESID 155 (E): -2.976 -0.043 ----- -0.782 ----- 0.057 RESID 156 (N): -2.042 0.390 ----- 1.107 ----- -0.542 RESID 157 (M): -0.549 0.154 ----- 3.163 ----- 0.236 RESID 158 (Y): 2.092 -0.091 ----- 0.603 ----- 0.350 RESID 159 (R): -1.607 0.148 ----- -1.121 ----- 0.706 RESID 160 (Y): 5.517 -0.264 ----- 0.254 ----- 0.478 RESID 161 (P): ----- -0.107 ----- 0.814 ----- ----- RESID 162 (N): -2.240 -0.086 ----- -1.906 ----- -0.046 RESID 163 (Q): -6.692 0.218 ----- -2.285 ----- -0.584 RESID 164 (V): -8.240 0.585 ----- -2.222 ----- 0.389 RESID 165 (Y): -4.179 0.768 ----- 0.011 ----- -0.401 RESID 166 (Y): -4.051 -0.031 ----- -0.689 ----- 0.481 RESID 167 (R): 1.971 ----- ----- 1.915 ----- -0.116 RESID 168 (P): ----- -0.043 ----- 1.497 ----- ----- RESID 169 (V): 1.023 0.670 ----- 0.177 ----- 0.730 RESID 170 (D): ----- ----- ----- 1.084 ----- ----- RESID 171 (Q): -3.740 ----- ----- ----- ----- 0.799 RESID 174 (N): ----- ----- ----- -0.640 ----- ----- RESID 175 (Q): 0.944 -0.704 ----- -0.015 ----- 0.202 RESID 176 (N): -0.814 0.451 ----- 0.936 ----- 0.198 RESID 177 (N): -0.421 0.146 ----- -0.320 ----- 0.450 RESID 178 (F): 4.242 -0.477 ----- ----- ----- 0.766 RESID 179 (V): -0.335 0.407 ----- 0.716 ----- 1.378 RESID 180 (H): -0.593 0.171 ----- 0.011 ----- 0.397 RESID 181 (D): -0.863 -0.051 ----- 1.482 ----- -0.278 RESID 182 (C): -1.177 0.434 ----- -3.226 ----- -0.039 RESID 183 (V): 4.875 0.059 ----- -0.848 ----- 1.099 RESID 184 (N): -2.487 -0.112 ----- 0.074 ----- 0.153 RESID 185 (I): -1.245 0.055 ----- -3.371 ----- 0.431 RESID 186 (T): 1.348 -0.170 ----- 1.884 ----- 0.531 RESID 187 (V): -1.396 -0.043 ----- 0.556 ----- 0.184 RESID 188 (K): 0.911 -0.182 ----- 1.382 ----- -0.278 RESID 189 (Q): -0.960 -0.215 ----- -0.267 ----- -0.021 RESID 190 (H): -1.557 -0.001 ----- -0.585 ----- -0.116 RESID 191 (T): 0.551 -0.137 ----- 1.087 ----- 0.277 RESID 198 (G): -0.202 ----- ----- -0.174 ----- 0.049 RESID 199 (E): -0.224 0.447 ----- -0.193 ----- -0.200 RESID 200 (N): -3.610 0.023 ----- 0.509 ----- 0.700 RESID 201 (F): 0.681 0.353 ----- 0.289 ----- -0.116 RESID 202 (T): -1.981 0.383 ----- -1.504 ----- 1.055 RESID 203 (E): -5.619 -0.022 ----- 0.375 ----- 0.123 RESID 204 (T): 2.706 -0.283 ----- 1.145 ----- 0.329 RESID 205 (D): -3.161 0.079 ----- 1.696 ----- 0.049 RESID 206 (I): 0.038 -0.238 ----- 0.733 ----- -0.251 RESID 207 (K): -0.244 0.062 ----- -0.316 ----- 0.290 RESID 208 (I): 0.242 -0.228 ----- 0.639 ----- 0.545 RESID 209 (M): 0.136 -0.200 ----- 1.516 ----- 0.954 RESID 210 (E): -0.775 -0.379 ----- 1.561 ----- 0.058 RESID 211 (R): -2.131 0.180 ----- -0.464 ----- -0.161 RESID 212 (V): 0.863 -0.032 ----- 0.550 ----- 0.465 RESID 213 (V): -0.679 0.215 ----- -0.556 ----- 1.665 RESID 214 (E): 2.134 -0.294 ----- 1.341 ----- -0.170 RESID 215 (Q): -2.594 0.009 ----- 0.688 ----- -1.232 RESID 216 (M): 0.306 -0.135 ----- 2.919 ----- 0.262 RESID 217 (C): 1.104 0.195 ----- -2.369 ----- 1.650 RESID 218 (I): 3.846 -0.255 ----- 2.247 ----- 0.500 RESID 219 (T): 3.778 0.061 ----- 1.512 ----- 0.126 RESID 220 (Q): 3.933 -0.474 ----- 0.789 ----- 1.220 RESID 221 (Y): -1.430 -1.225 ----- 0.498 ----- 0.109 RESID 222 (Q): 2.767 0.055 ----- -0.305 ----- -0.268 RESID 223 (R): -0.760 -0.150 ----- 0.624 ----- 0.518 RESID 224 (E): -1.713 0.054 ----- -1.345 ----- -0.260 RESID 225 (S): -0.193 -0.104 ----- -1.089 ----- -0.148 RESID 226 (Q): -1.387 0.038 ----- -1.410 ----- 0.072 RESID 227 (A): -1.021 -0.170 ----- -0.590 ----- -0.176 RESID 228 (Y): -0.986 0.183 ----- -1.557 ----- -0.186 RESID 229 (Y): 0.858 0.325 ----- -1.697 ----- -0.256 RESID 230 (Q): 5.572 -0.381 ----- 1.927 ----- 0.281 RESID 231 (R): -3.916 -0.033 ----- 0.289 ----- -0.696 RESID 232 (G): -1.321 ----- ----- 0.079 ----- ----- RESID 233 (A): 0.495 -0.685 ----- 0.726 ----- -0.180 DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 125 Average Difference: 0.085 +/- 2.915 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 141 Average Difference: 0.077 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 131 Average Difference: -0.149 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 125 Average Difference: -0.119 +/- 0.564 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 110.265 0.325 RESID 93 (G): CA 45.090 45.090 44.426 0.664 RESID 93 (G): H 8.400 8.400 8.212 0.188 RESID 94 (L): N 121.830 121.830 121.791 0.039 RESID 94 (L): HA 4.350 4.350 4.823 -0.473 RESID 94 (L): CA 54.930 54.930 54.115 0.815 RESID 94 (L): H 8.090 8.090 8.152 -0.062 RESID 95 (V): N 123.650 123.650 124.131 -0.481 RESID 95 (V): HA 4.390 4.390 4.433 -0.043 RESID 95 (V): CA 59.790 59.790 59.002 0.788 RESID 95 (V): H 8.190 8.190 8.375 -0.185 RESID 96 (P): HA 4.400 4.400 4.540 -0.140 RESID 96 (P): CA 63.090 63.090 62.745 0.345 RESID 97 (R): N 122.070 122.070 122.802 -0.732 RESID 97 (R): HA 4.300 4.300 4.164 0.136 RESID 97 (R): CA 56.330 56.330 56.689 -0.359 RESID 97 (R): H 8.480 8.480 8.422 0.058 RESID 98 (G): N 110.220 110.220 109.353 0.867 RESID 98 (G): CA 45.110 45.110 44.861 0.249 RESID 98 (G): H 8.450 8.450 8.668 -0.218 RESID 99 (S): N 115.430 115.430 116.868 -1.438 RESID 99 (S): HA 4.410 4.410 4.837 -0.427 RESID 99 (S): CA 58.260 58.260 57.546 0.714 RESID 99 (S): H 8.210 8.210 8.178 0.032 RESID 100 (H): N 120.530 120.530 120.134 0.396 RESID 100 (H): HA 4.710 4.710 4.733 -0.023 RESID 100 (H): CA 55.450 55.450 55.923 -0.473 RESID 100 (H): H 8.580 8.580 8.577 0.003 RESID 101 (M): N 121.880 121.880 121.694 0.186 RESID 101 (M): HA 4.470 4.470 4.530 -0.060 RESID 101 (M): CA 55.420 55.420 57.183 -1.763 RESID 101 (M): H 8.360 8.360 8.824 -0.464 RESID 102 (S): N 117.310 117.310 114.905 2.405 RESID 102 (S): HA 4.440 4.440 4.860 -0.420 RESID 102 (S): CA 58.130 58.130 57.467 0.663 RESID 102 (S): H 8.420 8.420 8.043 0.377 RESID 103 (N): N 121.190 121.190 118.496 2.694 RESID 103 (N): HA 4.720 4.720 4.784 -0.064 RESID 103 (N): CA 52.960 52.960 53.355 -0.396 RESID 103 (N): H 8.460 8.460 8.222 0.238 RESID 104 (K): N 122.860 122.860 121.603 1.257 RESID 104 (K): HA 4.590 4.590 4.670 -0.080 RESID 104 (K): CA 54.130 54.130 55.008 -0.878 RESID 104 (K): H 8.270 8.270 8.462 -0.192 RESID 105 (P): HA 4.450 4.450 4.492 -0.042 RESID 105 (P): CA 63.070 63.070 62.917 0.153 RESID 106 (S): N 117.030 117.030 119.751 -2.721 RESID 106 (S): HA 4.430 4.430 4.465 -0.035 RESID 106 (S): CA 58.040 58.040 58.334 -0.294 RESID 106 (S): H 8.460 8.460 8.482 -0.022 RESID 107 (K): N 124.250 124.250 126.178 -1.928 RESID 107 (K): HA 4.620 4.620 4.569 0.051 RESID 107 (K): CA 54.150 54.150 54.932 -0.782 RESID 107 (K): H 8.350 8.350 8.356 -0.006 RESID 108 (P): HA 4.410 4.410 4.565 -0.155 RESID 108 (P): CA 63.010 63.010 62.597 0.413 RESID 109 (K): N 122.100 122.100 121.831 0.269 RESID 109 (K): HA 4.330 4.330 4.498 -0.168 RESID 109 (K): CA 56.320 56.320 55.853 0.466 RESID 109 (K): H 8.520 8.520 8.457 0.063 RESID 110 (T): N 115.400 115.400 119.421 -4.021 RESID 110 (T): HA 4.320 4.320 4.431 -0.111 RESID 110 (T): CA 61.600 61.600 61.980 -0.380 RESID 110 (T): H 8.140 8.140 8.463 -0.323 RESID 111 (N): N 121.410 121.410 120.963 0.447 RESID 111 (N): HA 4.720 4.720 4.884 -0.164 RESID 111 (N): CA 53.030 53.030 53.065 -0.035 RESID 111 (N): H 8.540 8.540 7.974 0.566 RESID 112 (M): N 121.350 121.350 123.077 -1.727 RESID 112 (M): HA 4.430 4.430 4.712 -0.282 RESID 112 (M): CA 55.380 55.380 54.543 0.837 RESID 112 (M): H 8.350 8.350 8.348 0.002 RESID 113 (K): N 122.440 122.440 120.906 1.534 RESID 113 (K): HA 4.240 4.240 4.537 -0.297 RESID 113 (K): CA 56.310 56.310 55.652 0.658 RESID 113 (K): H 8.300 8.300 8.173 0.127 RESID 114 (H): N 120.690 120.690 119.749 0.941 RESID 114 (H): HA 4.680 4.680 4.647 0.033 RESID 114 (H): CA 55.240 55.240 55.716 -0.476 RESID 114 (H): H 8.500 8.500 8.496 0.004 RESID 115 (V): N 122.760 122.760 122.525 0.235 RESID 115 (V): HA 4.080 4.080 4.055 0.025 RESID 115 (V): CA 61.950 61.950 62.097 -0.147 RESID 115 (V): H 8.180 8.180 7.883 0.297 RESID 116 (A): N 128.280 128.280 128.093 0.187 RESID 116 (A): HA 4.290 4.290 4.713 -0.423 RESID 116 (A): CA 52.530 52.530 51.909 0.621 RESID 116 (A): H 8.460 8.460 8.369 0.091 RESID 117 (G): N 108.690 108.690 109.304 -0.614 RESID 117 (G): CA 45.040 45.040 45.452 -0.412 RESID 117 (G): H 8.370 8.370 8.272 0.098 RESID 118 (A): N 123.840 123.840 121.361 2.479 RESID 118 (A): HA 4.280 4.280 5.314 -1.034 RESID 118 (A): CA 52.410 52.410 52.385 0.025 RESID 118 (A): H 8.140 8.140 10.227 -2.087 RESID 119 (A): N 123.300 123.300 123.796 -0.496 RESID 119 (A): HA 4.260 4.260 4.791 -0.531 RESID 119 (A): CA 52.320 52.320 51.602 0.717 RESID 119 (A): H 8.290 8.290 8.425 -0.135 RESID 120 (A): N 123.370 123.370 123.796 -0.426 RESID 120 (A): HA 4.250 4.250 4.793 -0.543 RESID 120 (A): CA 52.290 52.290 52.031 0.259 RESID 120 (A): H 8.210 8.210 8.489 -0.279 RESID 121 (A): N 123.340 123.340 125.794 -2.454 RESID 121 (A): HA 4.280 4.280 4.485 -0.205 RESID 121 (A): CA 52.600 52.600 51.931 0.669 RESID 121 (A): H 8.240 8.240 8.307 -0.067 RESID 122 (G): N 107.920 107.920 108.985 -1.065 RESID 122 (G): CA 45.040 45.040 44.555 0.485 RESID 122 (G): H 8.270 8.270 8.462 -0.192 RESID 123 (A): N 123.510 123.510 123.518 -0.008 RESID 123 (A): HA 4.340 4.340 4.710 -0.370 RESID 123 (A): CA 52.230 52.230 51.921 0.309 RESID 123 (A): H 8.060 8.060 8.151 -0.091 RESID 124 (V): N 119.700 119.700 122.478 -2.778 RESID 124 (V): HA 4.100 4.100 4.378 -0.278 RESID 124 (V): CA 62.240 62.240 61.535 0.705 RESID 124 (V): H 8.130 8.130 8.374 -0.244 RESID 125 (V): N 124.750 124.750 122.776 1.974 RESID 125 (V): HA 4.080 4.080 4.341 -0.261 RESID 125 (V): CA 62.520 62.520 62.358 0.162 RESID 125 (V): H 8.260 8.260 8.372 -0.112 RESID 126 (G): N 113.270 113.270 112.070 1.200 RESID 126 (G): CA 45.240 45.240 45.488 -0.248 RESID 126 (G): H 8.550 8.550 8.766 -0.216 RESID 127 (G): N 108.440 108.440 108.307 0.133 RESID 127 (G): CA 45.260 45.260 44.736 0.524 RESID 127 (G): H 8.260 8.260 7.777 0.483 RESID 128 (L): N 121.690 121.690 124.259 -2.569 RESID 128 (L): HA 4.350 4.350 4.169 0.181 RESID 128 (L): CA 54.850 54.850 55.439 -0.589 RESID 128 (L): H 8.200 8.200 8.443 -0.243 RESID 129 (G): N 109.760 109.760 106.171 3.589 RESID 129 (G): CA 46.130 46.130 45.121 1.009 RESID 129 (G): H 8.510 8.510 7.999 0.511 RESID 130 (G): N 109.030 109.030 109.216 -0.186 RESID 130 (G): CA 45.090 45.090 44.746 0.344 RESID 130 (G): H 8.330 8.330 8.055 0.275 RESID 131 (Y): N 117.720 117.720 120.184 -2.464 RESID 131 (Y): HA 4.450 4.450 4.552 -0.102 RESID 131 (Y): CA 58.020 58.020 56.784 1.236 RESID 131 (Y): H 7.750 7.750 7.549 0.201 RESID 132 (M): N 121.170 121.170 125.315 -4.145 RESID 132 (M): HA 4.520 4.520 4.547 -0.027 RESID 132 (M): CA 53.620 53.620 54.335 -0.715 RESID 132 (M): H 9.070 9.070 8.421 0.649 RESID 133 (L): N 121.230 121.230 123.706 -2.476 RESID 133 (L): HA 4.500 4.500 4.671 -0.171 RESID 133 (L): CA 53.250 53.250 52.117 1.133 RESID 133 (L): H 8.060 8.060 7.855 0.205 RESID 134 (G): N 114.860 114.860 106.231 8.629 RESID 134 (G): CA 44.810 44.810 45.053 -0.243 RESID 134 (G): H 9.350 9.350 8.692 0.658 RESID 135 (S): N 113.130 113.130 117.456 -4.326 RESID 135 (S): HA 4.440 4.440 4.522 -0.082 RESID 135 (S): CA 58.390 58.390 57.353 1.037 RESID 135 (S): H 8.290 8.290 8.061 0.229 RESID 136 (V): N 121.920 121.920 122.616 -0.696 RESID 136 (V): HA 4.040 4.040 4.005 0.035 RESID 136 (V): CA 64.070 64.070 63.294 0.776 RESID 136 (V): H 8.460 8.460 8.433 0.027 RESID 137 (M): N 126.160 126.160 125.156 1.004 RESID 137 (M): HA 4.780 4.780 4.806 -0.026 RESID 137 (M): CA 53.730 53.730 55.308 -1.578 RESID 137 (M): H 8.860 8.860 8.461 0.399 RESID 138 (S): N 116.210 116.210 119.707 -3.497 RESID 138 (S): HA 4.310 4.310 4.558 -0.248 RESID 138 (S): CA 58.660 58.660 58.479 0.181 RESID 138 (S): H 8.400 8.400 8.835 -0.435 RESID 139 (R): N 126.130 126.130 122.016 4.114 RESID 139 (R): HA 4.400 4.400 4.732 -0.332 RESID 139 (R): CA 54.970 54.970 53.883 1.087 RESID 139 (R): H 8.620 8.620 7.893 0.727 RESID 140 (P): HA 4.360 4.360 4.640 -0.280 RESID 140 (P): CA 62.440 62.440 63.148 -0.708 RESID 141 (L): N 125.170 125.170 119.310 5.860 RESID 141 (L): HA 4.550 4.550 4.483 0.067 RESID 141 (L): CA 54.310 54.310 55.196 -0.886 RESID 141 (L): H 8.680 8.680 8.155 0.525 RESID 142 (I): N 122.270 122.270 118.169 4.101 RESID 142 (I): HA 3.920 3.920 4.090 -0.170 RESID 142 (I): CA 59.500 59.500 60.392 -0.892 RESID 142 (I): H 6.950 6.950 7.224 -0.274 RESID 143 (H): N 121.930 121.930 127.088 -5.158 RESID 143 (H): HA 4.920 4.920 4.809 0.111 RESID 143 (H): CA 54.050 54.050 55.510 -1.460 RESID 143 (H): H 8.300 8.300 8.358 -0.058 RESID 144 (F): N 125.280 125.280 126.470 -1.190 RESID 144 (F): HA 4.200 4.200 4.356 -0.156 RESID 144 (F): CA 59.880 59.880 59.165 0.715 RESID 144 (F): H 10.290 10.290 8.645 1.645 RESID 145 (G): N 108.730 108.730 105.948 2.782 RESID 145 (G): CA 45.640 45.640 45.027 0.613 RESID 145 (G): H 9.010 9.010 8.506 0.504 RESID 146 (N): N 114.440 114.440 120.551 -6.111 RESID 146 (N): HA 4.840 4.840 4.788 0.052 RESID 146 (N): CA 52.550 52.550 53.335 -0.785 RESID 146 (N): H 7.260 7.260 7.845 -0.585 RESID 147 (D): N 123.420 123.420 119.912 3.508 RESID 147 (D): HA 4.410 4.410 4.623 -0.213 RESID 147 (D): CA 57.780 57.780 56.855 0.925 RESID 147 (D): H 8.960 8.960 8.702 0.258 RESID 148 (Y): N 120.140 120.140 122.243 -2.103 RESID 148 (Y): HA 4.200 4.200 4.341 -0.141 RESID 148 (Y): CA 61.690 61.690 61.468 0.222 RESID 148 (Y): H 8.370 8.370 8.207 0.163 RESID 149 (E): N 119.660 119.660 118.192 1.468 RESID 149 (E): HA 3.530 3.530 3.823 -0.293 RESID 149 (E): CA 59.790 59.790 59.973 -0.183 RESID 149 (E): H 8.310 8.310 9.026 -0.716 RESID 150 (D): N 118.270 118.270 119.632 -1.362 RESID 150 (D): HA 4.680 4.680 4.208 0.472 RESID 150 (D): CA 58.530 58.530 56.897 1.633 RESID 150 (D): H 7.990 7.990 8.173 -0.183 RESID 151 (R): N 120.120 120.120 119.835 0.285 RESID 151 (R): HA 3.980 3.980 3.947 0.033 RESID 151 (R): CA 59.400 59.400 59.016 0.384 RESID 151 (R): H 8.080 8.080 7.912 0.168 RESID 152 (Y): N 121.190 121.190 120.184 1.006 RESID 152 (Y): HA 3.840 3.840 3.931 -0.091 RESID 152 (Y): CA 61.980 61.980 62.084 -0.104 RESID 152 (Y): H 8.440 8.440 8.157 0.283 RESID 153 (Y): N 119.240 119.240 121.115 -1.875 RESID 153 (Y): HA 4.270 4.270 4.212 0.058 RESID 153 (Y): CA 61.330 61.330 60.975 0.355 RESID 153 (Y): H 8.800 8.800 7.976 0.824 RESID 154 (R): N 116.780 116.780 115.860 0.920 RESID 154 (R): HA 3.670 3.670 3.650 0.020 RESID 154 (R): CA 59.750 59.750 58.809 0.941 RESID 154 (R): H 7.650 7.650 7.869 -0.219 RESID 155 (E): N 115.760 115.760 118.402 -2.642 RESID 155 (E): HA 4.080 4.080 4.114 -0.034 RESID 155 (E): CA 58.060 58.060 58.490 -0.430 RESID 155 (E): H 8.000 8.000 7.732 0.268 RESID 156 (N): N 115.180 115.180 117.058 -1.878 RESID 156 (N): HA 4.610 4.610 4.199 0.411 RESID 156 (N): CA 54.340 54.340 53.209 1.131 RESID 156 (N): H 7.550 7.550 8.232 -0.682 RESID 157 (M): N 119.090 119.090 119.423 -0.333 RESID 157 (M): HA 3.640 3.640 3.810 -0.170 RESID 157 (M): CA 59.900 59.900 58.985 0.915 RESID 157 (M): H 7.550 7.550 7.188 0.362 RESID 158 (Y): N 114.330 114.330 112.905 1.425 RESID 158 (Y): HA 4.190 4.190 4.283 -0.093 RESID 158 (Y): CA 59.150 59.150 58.207 0.943 RESID 158 (Y): H 7.580 7.580 7.623 -0.043 RESID 159 (R): N 118.600 118.600 119.486 -0.886 RESID 159 (R): HA 4.050 4.050 3.818 0.232 RESID 159 (R): CA 56.310 56.310 57.575 -1.265 RESID 159 (R): H 7.540 7.540 7.242 0.298 RESID 160 (Y): N 119.820 119.820 114.197 5.623 RESID 160 (Y): HA 4.930 4.930 5.056 -0.126 RESID 160 (Y): CA 54.140 54.140 53.395 0.745 RESID 160 (Y): H 7.400 7.400 6.998 0.402 RESID 161 (P): HA 4.460 4.460 4.558 -0.098 RESID 161 (P): CA 63.580 63.580 62.721 0.859 RESID 162 (N): N 115.480 115.480 115.730 -0.250 RESID 162 (N): HA 4.670 4.670 4.829 -0.159 RESID 162 (N): CA 51.570 51.570 52.956 -1.387 RESID 162 (N): H 8.500 8.500 8.537 -0.037 RESID 163 (Q): N 112.870 112.870 120.101 -7.231 RESID 163 (Q): HA 4.530 4.530 4.243 0.287 RESID 163 (Q): CA 54.240 54.240 56.782 -2.542 RESID 163 (Q): H 7.300 7.300 7.792 -0.492 RESID 164 (V): N 112.970 112.970 122.881 -9.911 RESID 164 (V): HA 4.920 4.920 4.334 0.586 RESID 164 (V): CA 58.770 58.770 60.937 -2.167 RESID 164 (V): H 8.610 8.610 8.164 0.446 RESID 165 (Y): N 121.190 121.190 125.613 -4.423 RESID 165 (Y): HA 5.570 5.570 4.784 0.786 RESID 165 (Y): CA 57.040 57.040 57.201 -0.161 RESID 165 (Y): H 8.430 8.430 8.806 -0.376 RESID 166 (Y): N 111.090 111.090 118.539 -7.449 RESID 166 (Y): HA 4.810 4.810 5.174 -0.364 RESID 166 (Y): CA 55.940 55.940 55.508 0.431 RESID 166 (Y): H 8.550 8.550 7.643 0.907 RESID 167 (R): N 121.560 121.560 119.143 2.417 RESID 167 (R): CA 54.440 54.440 52.683 1.757 RESID 167 (R): H 8.450 8.450 8.673 -0.223 RESID 168 (P): HA 4.560 4.560 4.632 -0.072 RESID 168 (P): CA 63.550 63.550 62.657 0.893 RESID 169 (V): N 119.190 119.190 119.424 -0.234 RESID 169 (V): HA 4.220 4.220 3.988 0.232 RESID 169 (V): CA 63.520 63.520 61.946 1.574 RESID 169 (V): H 8.580 8.580 7.975 0.605 RESID 170 (D): CA 54.400 54.400 52.561 1.839 RESID 171 (Q): N 115.590 115.590 119.747 -4.157 RESID 171 (Q): H 8.220 8.220 8.773 -0.553 RESID 174 (N): CA 52.380 52.380 52.078 0.302 RESID 175 (Q): N 119.820 119.820 119.026 0.794 RESID 175 (Q): HA 2.980 2.980 3.778 -0.798 RESID 175 (Q): CA 59.070 59.070 59.126 -0.056 RESID 175 (Q): H 8.620 8.620 8.512 0.108 RESID 176 (N): N 117.320 117.320 117.605 -0.285 RESID 176 (N): HA 4.230 4.230 4.177 0.053 RESID 176 (N): CA 56.490 56.490 55.786 0.704 RESID 176 (N): H 8.400 8.400 8.510 -0.110 RESID 177 (N): N 118.470 118.470 119.348 -0.878 RESID 177 (N): HA 4.560 4.560 4.387 0.173 RESID 177 (N): CA 56.160 56.160 56.342 -0.182 RESID 177 (N): H 8.590 8.590 7.740 0.850 RESID 178 (F): N 121.170 121.170 114.215 6.955 RESID 178 (F): HA 4.210 4.210 4.906 -0.696 RESID 178 (F): H 8.410 8.410 7.714 0.696 RESID 179 (V): N 120.330 120.330 120.165 0.165 RESID 179 (V): HA 3.430 3.430 3.266 0.164 RESID 179 (V): CA 67.690 67.690 65.786 1.904 RESID 179 (V): H 8.900 8.900 7.580 1.320 RESID 180 (H): N 116.640 116.640 119.364 -2.724 RESID 180 (H): HA 4.310 4.310 4.086 0.224 RESID 180 (H): CA 59.330 59.330 60.279 -0.949 RESID 180 (H): H 8.370 8.370 8.024 0.346 RESID 181 (D): N 118.490 118.490 118.590 -0.100 RESID 181 (D): HA 4.550 4.550 4.355 0.195 RESID 181 (D): CA 57.170 57.170 55.920 1.250 RESID 181 (D): H 7.480 7.480 8.376 -0.896 RESID 182 (C): N 119.320 119.320 120.735 -1.415 RESID 182 (C): HA 4.680 4.680 4.381 0.299 RESID 182 (C): CA 58.460 58.460 62.246 -3.787 RESID 182 (C): H 8.080 8.080 8.071 0.009 RESID 183 (V): N 124.480 124.480 119.751 4.729 RESID 183 (V): HA 3.650 3.650 3.587 0.063 RESID 183 (V): CA 66.410 66.410 66.926 -0.516 RESID 183 (V): H 9.170 9.170 7.675 1.495 RESID 184 (N): N 116.530 116.530 118.214 -1.684 RESID 184 (N): HA 4.280 4.280 4.351 -0.071 RESID 184 (N): CA 56.650 56.650 56.157 0.493 RESID 184 (N): H 7.640 7.640 7.462 0.178 RESID 185 (I): N 117.850 117.850 118.672 -0.822 RESID 185 (I): HA 3.710 3.710 3.762 -0.052 RESID 185 (I): CA 62.260 62.260 64.482 -2.222 RESID 185 (I): H 8.630 8.630 7.713 0.917 RESID 186 (T): N 117.980 117.980 117.459 0.521 RESID 186 (T): HA 4.020 4.020 4.087 -0.067 RESID 186 (T): CA 68.820 68.820 66.934 1.886 RESID 186 (T): H 8.110 8.110 7.967 0.143 RESID 187 (V): N 120.320 120.320 117.780 2.540 RESID 187 (V): HA 3.580 3.580 3.625 -0.045 RESID 187 (V): CA 67.780 67.780 66.256 1.524 RESID 187 (V): H 8.700 8.700 8.422 0.278 RESID 188 (K): N 120.350 120.350 120.041 0.309 RESID 188 (K): HA 4.010 4.010 4.157 -0.147 RESID 188 (K): CA 59.670 59.670 58.825 0.845 RESID 188 (K): H 7.790 7.790 7.383 0.407 RESID 189 (Q): N 115.390 115.390 115.915 -0.525 RESID 189 (Q): HA 3.990 3.990 4.238 -0.248 RESID 189 (Q): CA 57.150 57.150 57.389 -0.238 RESID 189 (Q): H 8.140 8.140 7.682 0.458 RESID 190 (H): N 116.800 116.800 115.665 1.135 RESID 190 (H): HA 4.560 4.560 4.585 -0.025 RESID 190 (H): CA 58.100 58.100 58.269 -0.169 RESID 190 (H): H 7.800 7.800 8.469 -0.669 RESID 191 (T): N 110.420 110.420 111.022 -0.602 RESID 191 (T): HA 4.360 4.360 4.410 -0.050 RESID 191 (T): CA 62.960 62.960 62.910 0.050 RESID 191 (T): H 7.910 7.910 7.988 -0.078 RESID 198 (G): N 108.970 108.970 109.030 -0.060 RESID 198 (G): CA 45.600 45.600 46.271 -0.671 RESID 198 (G): H 8.150 8.150 8.566 -0.416 RESID 199 (E): N 119.480 119.480 121.343 -1.863 RESID 199 (E): HA 4.210 4.210 4.403 -0.193 RESID 199 (E): CA 56.320 56.320 55.102 1.218 RESID 199 (E): H 8.000 8.000 7.936 0.064 RESID 200 (N): N 118.430 118.430 121.855 -3.425 RESID 200 (N): HA 4.580 4.580 4.445 0.135 RESID 200 (N): CA 53.260 53.260 53.279 -0.019 RESID 200 (N): H 8.410 8.410 8.277 0.133 RESID 201 (F): N 120.550 120.550 116.398 4.152 RESID 201 (F): HA 5.160 5.160 4.889 0.271 RESID 201 (F): CA 57.010 57.010 56.899 0.111 RESID 201 (F): H 8.270 8.270 8.295 -0.025 RESID 202 (T): N 115.550 115.550 113.661 1.889 RESID 202 (T): HA 4.640 4.640 4.633 0.007 RESID 202 (T): CA 60.420 60.420 60.822 -0.402 RESID 202 (T): H 9.650 9.650 8.485 1.165 RESID 203 (E): N 119.810 119.810 121.342 -1.532 RESID 203 (E): HA 4.030 4.030 4.034 -0.004 RESID 203 (E): CA 60.000 60.000 60.219 -0.219 RESID 203 (E): H 9.090 9.090 9.026 0.064 RESID 204 (T): N 116.250 116.250 113.661 2.589 RESID 204 (T): HA 3.780 3.780 4.063 -0.283 RESID 204 (T): CA 66.760 66.760 65.157 1.603 RESID 204 (T): H 7.940 7.940 7.905 0.035 RESID 205 (D): N 119.350 119.350 122.687 -3.337 RESID 205 (D): HA 4.530 4.530 4.325 0.205 RESID 205 (D): CA 58.190 58.190 57.127 1.063 RESID 205 (D): H 7.530 7.530 7.672 -0.142 RESID 206 (I): N 118.970 118.970 118.017 0.953 RESID 206 (I): HA 3.440 3.440 3.755 -0.315 RESID 206 (I): CA 64.700 64.700 63.823 0.877 RESID 206 (I): H 8.090 8.090 7.910 0.180 RESID 207 (K): N 119.450 119.450 119.933 -0.483 RESID 207 (K): HA 4.040 4.040 4.048 -0.008 RESID 207 (K): CA 59.270 59.270 59.381 -0.111 RESID 207 (K): H 7.730 7.730 7.681 0.049 RESID 208 (I): N 119.710 119.710 120.154 -0.444 RESID 208 (I): HA 3.590 3.590 3.854 -0.264 RESID 208 (I): CA 65.150 65.150 65.124 0.026 RESID 208 (I): H 7.950 7.950 7.231 0.719 RESID 209 (M): N 119.250 119.250 120.044 -0.794 RESID 209 (M): HA 3.450 3.450 3.746 -0.296 RESID 209 (M): CA 60.010 60.010 59.536 0.474 RESID 209 (M): H 8.860 8.860 8.675 0.185 RESID 210 (E): N 117.310 117.310 117.646 -0.336 RESID 210 (E): HA 3.610 3.610 4.008 -0.398 RESID 210 (E): CA 60.730 60.730 59.105 1.625 RESID 210 (E): H 8.530 8.530 8.111 0.419 RESID 211 (R): N 117.840 117.840 119.944 -2.104 RESID 211 (R): HA 4.150 4.150 4.061 0.089 RESID 211 (R): CA 58.550 58.550 58.537 0.013 RESID 211 (R): H 7.190 7.190 7.687 -0.497 RESID 212 (V): N 120.270 120.270 120.075 0.195 RESID 212 (V): HA 3.470 3.470 3.617 -0.147 RESID 212 (V): CA 66.320 66.320 65.782 0.538 RESID 212 (V): H 8.290 8.290 8.182 0.108 RESID 213 (V): N 119.290 119.290 119.512 -0.222 RESID 213 (V): HA 3.620 3.620 3.408 0.212 RESID 213 (V): CA 66.230 66.230 66.719 -0.489 RESID 213 (V): H 9.090 9.090 7.300 1.790 RESID 214 (E): N 121.240 121.240 119.240 2.000 RESID 214 (E): HA 3.540 3.540 3.889 -0.349 RESID 214 (E): CA 61.010 61.010 59.474 1.536 RESID 214 (E): H 8.060 8.060 7.632 0.428 RESID 215 (Q): N 114.670 114.670 117.424 -2.754 RESID 215 (Q): HA 3.940 3.940 4.013 -0.073 RESID 215 (Q): CA 58.590 58.590 57.884 0.706 RESID 215 (Q): H 7.110 7.110 8.572 -1.462 RESID 216 (M): N 119.420 119.420 119.078 0.342 RESID 216 (M): HA 4.120 4.120 4.234 -0.114 RESID 216 (M): CA 59.800 59.800 56.872 2.928 RESID 216 (M): H 7.930 7.930 7.815 0.115 RESID 217 (C): N 119.180 119.180 117.956 1.224 RESID 217 (C): HA 4.360 4.360 4.307 0.053 RESID 217 (C): CA 59.830 59.830 62.203 -2.373 RESID 217 (C): H 9.290 9.290 7.692 1.598 RESID 218 (I): N 123.830 123.830 120.189 3.641 RESID 218 (I): HA 3.480 3.480 3.988 -0.508 RESID 218 (I): CA 66.760 66.760 64.495 2.265 RESID 218 (I): H 8.290 8.290 7.783 0.507 RESID 219 (T): N 118.510 118.510 114.852 3.658 RESID 219 (T): HA 3.880 3.880 3.869 0.011 RESID 219 (T): CA 67.270 67.270 65.808 1.462 RESID 219 (T): H 8.040 8.040 8.151 -0.111 RESID 220 (Q): N 122.470 122.470 118.256 4.214 RESID 220 (Q): HA 3.620 3.620 4.128 -0.508 RESID 220 (Q): CA 58.570 58.570 57.742 0.828 RESID 220 (Q): H 8.800 8.800 7.732 1.068 RESID 221 (Y): N 120.710 120.710 122.323 -1.613 RESID 221 (Y): HA 2.880 2.880 4.196 -1.316 RESID 221 (Y): CA 62.150 62.150 61.605 0.546 RESID 221 (Y): H 8.580 8.580 8.524 0.056 RESID 222 (Q): N 119.940 119.940 117.274 2.666 RESID 222 (Q): HA 3.700 3.700 3.690 0.010 RESID 222 (Q): CA 59.080 59.080 59.783 -0.703 RESID 222 (Q): H 8.190 8.190 8.546 -0.356 RESID 223 (R): N 119.010 119.010 118.591 0.419 RESID 223 (R): HA 3.950 3.950 4.140 -0.190 RESID 223 (R): CA 59.290 59.290 58.445 0.845 RESID 223 (R): H 8.040 8.040 7.545 0.495 RESID 224 (E): N 117.730 117.730 120.548 -2.818 RESID 224 (E): HA 4.000 4.000 4.112 -0.112 RESID 224 (E): CA 57.720 57.720 59.090 -1.370 RESID 224 (E): H 8.300 8.300 8.408 -0.108 RESID 225 (S): N 115.010 115.010 115.342 -0.332 RESID 225 (S): HA 3.940 3.940 4.317 -0.377 RESID 225 (S): CA 61.080 61.080 61.635 -0.555 RESID 225 (S): H 8.300 8.300 8.485 -0.185 RESID 226 (Q): N 120.360 120.360 121.062 -0.702 RESID 226 (Q): HA 4.120 4.120 4.248 -0.128 RESID 226 (Q): CA 57.900 57.900 59.076 -1.176 RESID 226 (Q): H 7.610 7.610 7.728 -0.118 RESID 227 (A): N 120.990 120.990 120.182 0.808 RESID 227 (A): HA 4.140 4.140 4.028 0.112 RESID 227 (A): CA 53.870 53.870 53.714 0.156 RESID 227 (A): H 7.590 7.590 7.976 -0.386 RESID 228 (Y): N 118.640 118.640 119.674 -1.034 RESID 228 (Y): HA 4.210 4.210 4.133 0.077 RESID 228 (Y): CA 59.880 59.880 61.452 -1.572 RESID 228 (Y): H 7.910 7.910 7.858 0.052 RESID 229 (Y): N 118.590 118.590 113.141 5.449 RESID 229 (Y): HA 4.340 4.340 4.514 -0.174 RESID 229 (Y): CA 59.080 59.080 57.059 2.021 RESID 229 (Y): H 7.860 7.860 7.499 0.361 RESID 230 (Q): N 119.830 119.830 120.413 -0.583 RESID 230 (Q): HA 4.210 4.210 3.909 0.301 RESID 230 (Q): CA 56.230 56.230 55.479 0.751 RESID 230 (Q): H 7.910 7.910 6.878 1.032 RESID 231 (R): N 120.870 120.870 121.141 -0.271 RESID 231 (R): HA 4.220 4.220 4.509 -0.289 RESID 231 (R): CA 56.720 56.720 55.465 1.256 RESID 231 (R): H 7.970 7.970 8.530 -0.560 RESID 232 (G): N 109.490 109.490 111.788 -2.298 RESID 232 (G): CA 45.090 45.090 45.572 -0.482 RESID 233 (A): N 124.100 124.100 127.570 -3.470 RESID 233 (A): HA 4.340 4.340 4.860 -0.520 RESID 233 (A): CA 52.330 52.330 51.407 0.923 RESID 233 (A): H 8.070 8.070 8.376 -0.306 N HA C CA CB H RESID 94 (L): 0.039 -0.473 ----- 0.815 ----- -0.062 RESID 95 (V): -0.481 -0.043 ----- 0.788 ----- -0.185 RESID 96 (P): ----- -0.140 ----- 0.345 ----- ----- RESID 97 (R): -0.732 0.136 ----- -0.359 ----- 0.058 RESID 98 (G): 0.867 ----- ----- 0.249 ----- -0.218 RESID 99 (S): -1.438 -0.427 ----- 0.714 ----- 0.032 RESID 100 (H): 0.396 -0.023 ----- -0.473 ----- 0.003 RESID 101 (M): 0.186 -0.060 ----- -1.763 ----- -0.464 RESID 102 (S): 2.405 -0.420 ----- 0.663 ----- 0.377 RESID 103 (N): 2.694 -0.064 ----- -0.396 ----- 0.238 RESID 104 (K): 1.257 -0.080 ----- -0.878 ----- -0.192 RESID 105 (P): ----- -0.042 ----- 0.153 ----- ----- RESID 106 (S): -2.721 -0.035 ----- -0.294 ----- -0.022 RESID 107 (K): -1.928 0.051 ----- -0.782 ----- -0.006 RESID 108 (P): ----- -0.155 ----- 0.413 ----- ----- RESID 109 (K): 0.269 -0.168 ----- 0.466 ----- 0.063 RESID 110 (T): -4.021 -0.111 ----- -0.380 ----- -0.323 RESID 111 (N): 0.447 -0.164 ----- -0.035 ----- 0.566 RESID 112 (M): -1.727 -0.282 ----- 0.837 ----- 0.002 RESID 113 (K): 1.534 -0.297 ----- 0.658 ----- 0.127 RESID 114 (H): 0.941 0.033 ----- -0.476 ----- 0.004 RESID 115 (V): 0.235 0.025 ----- -0.147 ----- 0.297 RESID 116 (A): 0.187 -0.423 ----- 0.621 ----- 0.091 RESID 117 (G): -0.614 ----- ----- -0.412 ----- 0.098 RESID 118 (A): 2.479 -1.034 ----- 0.025 ----- -2.087 RESID 119 (A): -0.496 -0.531 ----- 0.717 ----- -0.135 RESID 120 (A): -0.426 -0.543 ----- 0.259 ----- -0.279 RESID 121 (A): -2.454 -0.205 ----- 0.669 ----- -0.067 RESID 122 (G): -1.065 ----- ----- 0.485 ----- -0.192 RESID 123 (A): -0.008 -0.370 ----- 0.309 ----- -0.091 RESID 124 (V): -2.778 -0.278 ----- 0.705 ----- -0.244 RESID 125 (V): 1.974 -0.261 ----- 0.162 ----- -0.112 RESID 126 (G): 1.200 ----- ----- -0.248 ----- -0.216 RESID 127 (G): 0.133 ----- ----- 0.524 ----- 0.483 RESID 128 (L): -2.569 0.181 ----- -0.589 ----- -0.243 RESID 129 (G): 3.589 ----- ----- 1.009 ----- 0.511 RESID 130 (G): -0.186 ----- ----- 0.344 ----- 0.275 RESID 131 (Y): -2.464 -0.102 ----- 1.236 ----- 0.201 RESID 132 (M): -4.145 -0.027 ----- -0.715 ----- 0.649 RESID 133 (L): -2.476 -0.171 ----- 1.133 ----- 0.205 RESID 134 (G): 8.629 ----- ----- -0.243 ----- 0.658 RESID 135 (S): -4.326 -0.082 ----- 1.037 ----- 0.229 RESID 136 (V): -0.696 0.035 ----- 0.776 ----- 0.027 RESID 137 (M): 1.004 -0.026 ----- -1.578 ----- 0.399 RESID 138 (S): -3.497 -0.248 ----- 0.181 ----- -0.435 RESID 139 (R): 4.114 -0.332 ----- 1.087 ----- 0.727 RESID 140 (P): ----- -0.280 ----- -0.708 ----- ----- RESID 141 (L): 5.860 0.067 ----- -0.886 ----- 0.525 RESID 142 (I): 4.101 -0.170 ----- -0.892 ----- -0.274 RESID 143 (H): -5.158 0.111 ----- -1.460 ----- -0.058 RESID 144 (F): -1.190 -0.156 ----- 0.715 ----- 1.645 RESID 145 (G): 2.782 ----- ----- 0.613 ----- 0.504 RESID 146 (N): -6.111 0.052 ----- -0.785 ----- -0.585 RESID 147 (D): 3.508 -0.213 ----- 0.925 ----- 0.258 RESID 148 (Y): -2.103 -0.141 ----- 0.222 ----- 0.163 RESID 149 (E): 1.468 -0.293 ----- -0.183 ----- -0.716 RESID 150 (D): -1.362 0.472 ----- 1.633 ----- -0.183 RESID 151 (R): 0.285 0.033 ----- 0.384 ----- 0.168 RESID 152 (Y): 1.006 -0.091 ----- -0.104 ----- 0.283 RESID 153 (Y): -1.875 0.058 ----- 0.355 ----- 0.824 RESID 154 (R): 0.920 0.020 ----- 0.941 ----- -0.219 RESID 155 (E): -2.642 -0.034 ----- -0.430 ----- 0.268 RESID 156 (N): -1.878 0.411 ----- 1.131 ----- -0.682 RESID 157 (M): -0.333 -0.170 ----- 0.915 ----- 0.362 RESID 158 (Y): 1.425 -0.093 ----- 0.943 ----- -0.043 RESID 159 (R): -0.886 0.232 ----- -1.265 ----- 0.298 RESID 160 (Y): 5.623 -0.126 ----- 0.745 ----- 0.402 RESID 161 (P): ----- -0.098 ----- 0.859 ----- ----- RESID 162 (N): -0.250 -0.159 ----- -1.387 ----- -0.037 RESID 163 (Q): -7.231 0.287 ----- -2.542 ----- -0.492 RESID 164 (V): -9.911 0.586 ----- -2.167 ----- 0.446 RESID 165 (Y): -4.423 0.786 ----- -0.161 ----- -0.376 RESID 166 (Y): -7.449 -0.364 ----- 0.431 ----- 0.907 RESID 167 (R): 2.417 ----- ----- 1.757 ----- -0.223 RESID 168 (P): ----- -0.072 ----- 0.893 ----- ----- RESID 169 (V): -0.234 0.232 ----- 1.574 ----- 0.605 RESID 170 (D): ----- ----- ----- 1.839 ----- ----- RESID 171 (Q): -4.157 ----- ----- ----- ----- -0.553 RESID 174 (N): ----- ----- ----- 0.302 ----- ----- RESID 175 (Q): 0.794 -0.798 ----- -0.056 ----- 0.108 RESID 176 (N): -0.285 0.053 ----- 0.704 ----- -0.110 RESID 177 (N): -0.878 0.173 ----- -0.182 ----- 0.850 RESID 178 (F): 6.955 -0.696 ----- ----- ----- 0.696 RESID 179 (V): 0.165 0.164 ----- 1.904 ----- 1.320 RESID 180 (H): -2.724 0.224 ----- -0.949 ----- 0.346 RESID 181 (D): -0.100 0.195 ----- 1.250 ----- -0.896 RESID 182 (C): -1.415 0.299 ----- -3.787 ----- 0.009 RESID 183 (V): 4.729 0.063 ----- -0.516 ----- 1.495 RESID 184 (N): -1.684 -0.071 ----- 0.493 ----- 0.178 RESID 185 (I): -0.822 -0.052 ----- -2.222 ----- 0.917 RESID 186 (T): 0.521 -0.067 ----- 1.886 ----- 0.143 RESID 187 (V): 2.540 -0.045 ----- 1.524 ----- 0.278 RESID 188 (K): 0.309 -0.147 ----- 0.845 ----- 0.407 RESID 189 (Q): -0.525 -0.248 ----- -0.238 ----- 0.458 RESID 190 (H): 1.135 -0.025 ----- -0.169 ----- -0.669 RESID 191 (T): -0.602 -0.050 ----- 0.050 ----- -0.078 RESID 198 (G): -0.060 ----- ----- -0.671 ----- -0.416 RESID 199 (E): -1.863 -0.193 ----- 1.218 ----- 0.064 RESID 200 (N): -3.425 0.135 ----- -0.019 ----- 0.133 RESID 201 (F): 4.152 0.271 ----- 0.111 ----- -0.025 RESID 202 (T): 1.889 0.007 ----- -0.402 ----- 1.165 RESID 203 (E): -1.532 -0.004 ----- -0.219 ----- 0.064 RESID 204 (T): 2.589 -0.283 ----- 1.603 ----- 0.035 RESID 205 (D): -3.337 0.205 ----- 1.063 ----- -0.142 RESID 206 (I): 0.953 -0.315 ----- 0.877 ----- 0.180 RESID 207 (K): -0.483 -0.008 ----- -0.111 ----- 0.049 RESID 208 (I): -0.444 -0.264 ----- 0.026 ----- 0.719 RESID 209 (M): -0.794 -0.296 ----- 0.474 ----- 0.185 RESID 210 (E): -0.336 -0.398 ----- 1.625 ----- 0.419 RESID 211 (R): -2.104 0.089 ----- 0.013 ----- -0.497 RESID 212 (V): 0.195 -0.147 ----- 0.538 ----- 0.108 RESID 213 (V): -0.222 0.212 ----- -0.489 ----- 1.790 RESID 214 (E): 2.000 -0.349 ----- 1.536 ----- 0.428 RESID 215 (Q): -2.754 -0.073 ----- 0.706 ----- -1.462 RESID 216 (M): 0.342 -0.114 ----- 2.928 ----- 0.115 RESID 217 (C): 1.224 0.053 ----- -2.373 ----- 1.598 RESID 218 (I): 3.641 -0.508 ----- 2.265 ----- 0.507 RESID 219 (T): 3.658 0.011 ----- 1.462 ----- -0.111 RESID 220 (Q): 4.214 -0.508 ----- 0.828 ----- 1.068 RESID 221 (Y): -1.613 -1.316 ----- 0.546 ----- 0.056 RESID 222 (Q): 2.666 0.010 ----- -0.703 ----- -0.356 RESID 223 (R): 0.419 -0.190 ----- 0.845 ----- 0.495 RESID 224 (E): -2.818 -0.112 ----- -1.370 ----- -0.108 RESID 225 (S): -0.332 -0.377 ----- -0.555 ----- -0.185 RESID 226 (Q): -0.702 -0.128 ----- -1.176 ----- -0.118 RESID 227 (A): 0.808 0.112 ----- 0.156 ----- -0.386 RESID 228 (Y): -1.034 0.077 ----- -1.572 ----- 0.052 RESID 229 (Y): 5.449 -0.174 ----- 2.021 ----- 0.361 RESID 230 (Q): -0.583 0.301 ----- 0.751 ----- 1.032 RESID 231 (R): -0.271 -0.289 ----- 1.256 ----- -0.560 RESID 232 (G): -2.298 ----- ----- -0.482 ----- ----- RESID 233 (A): -3.470 -0.520 ----- 0.923 ----- -0.306 DATA CS_STAT_INFO N RMS: 2.798 ppm Count: 125 Average Difference: 0.178 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 141 Average Difference: 0.086 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 131 Average Difference: -0.203 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 125 Average Difference: -0.133 +/- 0.550 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 113.850 -3.260 RESID 93 (G): CA 45.090 45.090 45.729 -0.639 RESID 93 (G): H 8.400 8.400 8.600 -0.200 RESID 94 (L): N 121.830 121.830 120.390 1.440 RESID 94 (L): HA 4.350 4.350 4.949 -0.599 RESID 94 (L): CA 54.930 54.930 53.793 1.137 RESID 94 (L): H 8.090 8.090 7.986 0.104 RESID 95 (V): N 123.650 123.650 122.890 0.760 RESID 95 (V): HA 4.390 4.390 4.349 0.041 RESID 95 (V): CA 59.790 59.790 60.884 -1.094 RESID 95 (V): H 8.190 8.190 8.491 -0.301 RESID 96 (P): HA 4.400 4.400 4.579 -0.179 RESID 96 (P): CA 63.090 63.090 62.851 0.239 RESID 97 (R): N 122.070 122.070 123.327 -1.257 RESID 97 (R): HA 4.300 4.300 4.620 -0.320 RESID 97 (R): CA 56.330 56.330 55.738 0.592 RESID 97 (R): H 8.480 8.480 8.310 0.170 RESID 98 (G): N 110.220 110.220 110.033 0.187 RESID 98 (G): CA 45.110 45.110 44.698 0.412 RESID 98 (G): H 8.450 8.450 8.842 -0.392 RESID 99 (S): N 115.430 115.430 115.209 0.221 RESID 99 (S): HA 4.410 4.410 4.740 -0.330 RESID 99 (S): CA 58.260 58.260 57.649 0.611 RESID 99 (S): H 8.210 8.210 7.975 0.235 RESID 100 (H): N 120.530 120.530 121.565 -1.035 RESID 100 (H): HA 4.710 4.710 4.581 0.129 RESID 100 (H): CA 55.450 55.450 56.696 -1.246 RESID 100 (H): H 8.580 8.580 8.642 -0.062 RESID 101 (M): N 121.880 121.880 127.766 -5.886 RESID 101 (M): HA 4.470 4.470 4.669 -0.199 RESID 101 (M): CA 55.420 55.420 54.134 1.286 RESID 101 (M): H 8.360 8.360 8.775 -0.415 RESID 102 (S): N 117.310 117.310 119.003 -1.693 RESID 102 (S): HA 4.440 4.440 4.382 0.058 RESID 102 (S): CA 58.130 58.130 58.609 -0.479 RESID 102 (S): H 8.420 8.420 8.294 0.126 RESID 103 (N): N 121.190 121.190 123.013 -1.823 RESID 103 (N): HA 4.720 4.720 4.847 -0.127 RESID 103 (N): CA 52.960 52.960 53.197 -0.237 RESID 103 (N): H 8.460 8.460 8.243 0.217 RESID 104 (K): N 122.860 122.860 121.192 1.668 RESID 104 (K): HA 4.590 4.590 4.610 -0.020 RESID 104 (K): CA 54.130 54.130 54.928 -0.798 RESID 104 (K): H 8.270 8.270 8.588 -0.318 RESID 105 (P): HA 4.450 4.450 4.493 -0.043 RESID 105 (P): CA 63.070 63.070 62.694 0.376 RESID 106 (S): N 117.030 117.030 117.179 -0.149 RESID 106 (S): HA 4.430 4.430 4.532 -0.102 RESID 106 (S): CA 58.040 58.040 58.187 -0.147 RESID 106 (S): H 8.460 8.460 8.418 0.042 RESID 107 (K): N 124.250 124.250 126.374 -2.124 RESID 107 (K): HA 4.620 4.620 4.702 -0.082 RESID 107 (K): CA 54.150 54.150 54.098 0.052 RESID 107 (K): H 8.350 8.350 8.512 -0.162 RESID 108 (P): HA 4.410 4.410 4.451 -0.041 RESID 108 (P): CA 63.010 63.010 62.843 0.167 RESID 109 (K): N 122.100 122.100 125.301 -3.201 RESID 109 (K): HA 4.330 4.330 4.505 -0.175 RESID 109 (K): CA 56.320 56.320 55.736 0.584 RESID 109 (K): H 8.520 8.520 8.444 0.076 RESID 110 (T): N 115.400 115.400 122.531 -7.131 RESID 110 (T): HA 4.320 4.320 4.501 -0.181 RESID 110 (T): CA 61.600 61.600 62.568 -0.968 RESID 110 (T): H 8.140 8.140 8.607 -0.467 RESID 111 (N): N 121.410 121.410 124.169 -2.759 RESID 111 (N): HA 4.720 4.720 5.023 -0.303 RESID 111 (N): CA 53.030 53.030 53.028 0.002 RESID 111 (N): H 8.540 8.540 8.166 0.374 RESID 112 (M): N 121.350 121.350 119.415 1.935 RESID 112 (M): HA 4.430 4.430 4.802 -0.372 RESID 112 (M): CA 55.380 55.380 54.495 0.885 RESID 112 (M): H 8.350 8.350 8.197 0.153 RESID 113 (K): N 122.440 122.440 121.920 0.520 RESID 113 (K): HA 4.240 4.240 4.535 -0.295 RESID 113 (K): CA 56.310 56.310 55.771 0.539 RESID 113 (K): H 8.300 8.300 8.321 -0.021 RESID 114 (H): N 120.690 120.690 122.150 -1.460 RESID 114 (H): HA 4.680 4.680 4.629 0.051 RESID 114 (H): CA 55.240 55.240 55.909 -0.669 RESID 114 (H): H 8.500 8.500 8.363 0.137 RESID 115 (V): N 122.760 122.760 120.664 2.096 RESID 115 (V): HA 4.080 4.080 4.292 -0.212 RESID 115 (V): CA 61.950 61.950 62.089 -0.139 RESID 115 (V): H 8.180 8.180 8.534 -0.354 RESID 116 (A): N 128.280 128.280 127.884 0.396 RESID 116 (A): HA 4.290 4.290 4.530 -0.240 RESID 116 (A): CA 52.530 52.530 51.998 0.532 RESID 116 (A): H 8.460 8.460 8.342 0.118 RESID 117 (G): N 108.690 108.690 108.083 0.607 RESID 117 (G): CA 45.040 45.040 44.843 0.197 RESID 117 (G): H 8.370 8.370 10.053 -1.683 RESID 118 (A): N 123.840 123.840 120.812 3.028 RESID 118 (A): HA 4.280 4.280 5.239 -0.959 RESID 118 (A): CA 52.410 52.410 52.153 0.257 RESID 118 (A): H 8.140 8.140 10.205 -2.065 RESID 119 (A): N 123.300 123.300 122.401 0.899 RESID 119 (A): HA 4.260 4.260 5.187 -0.927 RESID 119 (A): CA 52.320 52.320 52.621 -0.301 RESID 119 (A): H 8.290 8.290 10.605 -2.315 RESID 120 (A): N 123.370 123.370 125.005 -1.635 RESID 120 (A): HA 4.250 4.250 4.597 -0.347 RESID 120 (A): CA 52.290 52.290 51.974 0.316 RESID 120 (A): H 8.210 8.210 8.378 -0.168 RESID 121 (A): N 123.340 123.340 123.174 0.166 RESID 121 (A): HA 4.280 4.280 4.793 -0.513 RESID 121 (A): CA 52.600 52.600 51.793 0.807 RESID 121 (A): H 8.240 8.240 8.537 -0.297 RESID 122 (G): N 107.920 107.920 107.252 0.668 RESID 122 (G): CA 45.040 45.040 44.324 0.716 RESID 122 (G): H 8.270 8.270 8.279 -0.009 RESID 123 (A): N 123.510 123.510 126.915 -3.405 RESID 123 (A): HA 4.340 4.340 4.787 -0.447 RESID 123 (A): CA 52.230 52.230 52.303 -0.073 RESID 123 (A): H 8.060 8.060 8.179 -0.119 RESID 124 (V): N 119.700 119.700 122.789 -3.089 RESID 124 (V): HA 4.100 4.100 4.361 -0.261 RESID 124 (V): CA 62.240 62.240 62.438 -0.198 RESID 124 (V): H 8.130 8.130 8.409 -0.279 RESID 125 (V): N 124.750 124.750 125.318 -0.568 RESID 125 (V): HA 4.080 4.080 4.372 -0.292 RESID 125 (V): CA 62.520 62.520 62.393 0.127 RESID 125 (V): H 8.260 8.260 8.367 -0.107 RESID 126 (G): N 113.270 113.270 114.324 -1.054 RESID 126 (G): CA 45.240 45.240 44.595 0.645 RESID 126 (G): H 8.550 8.550 8.665 -0.115 RESID 127 (G): N 108.440 108.440 109.252 -0.812 RESID 127 (G): CA 45.260 45.260 45.151 0.109 RESID 127 (G): H 8.260 8.260 8.105 0.155 RESID 128 (L): N 121.690 121.690 118.373 3.317 RESID 128 (L): HA 4.350 4.350 4.705 -0.355 RESID 128 (L): CA 54.850 54.850 55.212 -0.362 RESID 128 (L): H 8.200 8.200 8.608 -0.408 RESID 129 (G): N 109.760 109.760 106.915 2.845 RESID 129 (G): CA 46.130 46.130 44.345 1.785 RESID 129 (G): H 8.510 8.510 7.886 0.624 RESID 130 (G): N 109.030 109.030 108.516 0.514 RESID 130 (G): CA 45.090 45.090 44.875 0.215 RESID 130 (G): H 8.330 8.330 7.734 0.596 RESID 131 (Y): N 117.720 117.720 119.317 -1.597 RESID 131 (Y): HA 4.450 4.450 4.443 0.007 RESID 131 (Y): CA 58.020 58.020 55.361 2.659 RESID 131 (Y): H 7.750 7.750 7.543 0.207 RESID 132 (M): N 121.170 121.170 124.445 -3.275 RESID 132 (M): HA 4.520 4.520 4.264 0.256 RESID 132 (M): CA 53.620 53.620 55.112 -1.492 RESID 132 (M): H 9.070 9.070 8.270 0.800 RESID 133 (L): N 121.230 121.230 129.049 -7.819 RESID 133 (L): HA 4.500 4.500 4.148 0.352 RESID 133 (L): CA 53.250 53.250 55.260 -2.010 RESID 133 (L): H 8.060 8.060 8.185 -0.125 RESID 134 (G): N 114.860 114.860 115.190 -0.330 RESID 134 (G): CA 44.810 44.810 45.419 -0.609 RESID 134 (G): H 9.350 9.350 8.846 0.504 RESID 135 (S): N 113.130 113.130 111.921 1.209 RESID 135 (S): HA 4.440 4.440 4.405 0.035 RESID 135 (S): CA 58.390 58.390 57.666 0.724 RESID 135 (S): H 8.290 8.290 8.098 0.192 RESID 136 (V): N 121.920 121.920 119.041 2.879 RESID 136 (V): HA 4.040 4.040 4.359 -0.319 RESID 136 (V): CA 64.070 64.070 62.310 1.760 RESID 136 (V): H 8.460 8.460 8.118 0.342 RESID 137 (M): N 126.160 126.160 123.840 2.320 RESID 137 (M): HA 4.780 4.780 4.813 -0.033 RESID 137 (M): CA 53.730 53.730 55.370 -1.640 RESID 137 (M): H 8.860 8.860 7.906 0.954 RESID 138 (S): N 116.210 116.210 114.218 1.992 RESID 138 (S): HA 4.310 4.310 4.576 -0.266 RESID 138 (S): CA 58.660 58.660 58.494 0.166 RESID 138 (S): H 8.400 8.400 8.307 0.093 RESID 139 (R): N 126.130 126.130 123.048 3.082 RESID 139 (R): HA 4.400 4.400 4.375 0.025 RESID 139 (R): CA 54.970 54.970 55.651 -0.681 RESID 139 (R): H 8.620 8.620 7.976 0.644 RESID 140 (P): HA 4.360 4.360 4.462 -0.102 RESID 140 (P): CA 62.440 62.440 63.097 -0.657 RESID 141 (L): N 125.170 125.170 120.537 4.633 RESID 141 (L): HA 4.550 4.550 4.577 -0.027 RESID 141 (L): CA 54.310 54.310 54.620 -0.310 RESID 141 (L): H 8.680 8.680 8.182 0.498 RESID 142 (I): N 122.270 122.270 120.583 1.687 RESID 142 (I): HA 3.920 3.920 4.108 -0.188 RESID 142 (I): CA 59.500 59.500 59.903 -0.403 RESID 142 (I): H 6.950 6.950 7.196 -0.246 RESID 143 (H): N 121.930 121.930 127.674 -5.744 RESID 143 (H): HA 4.920 4.920 4.681 0.239 RESID 143 (H): CA 54.050 54.050 55.986 -1.936 RESID 143 (H): H 8.300 8.300 8.798 -0.498 RESID 144 (F): N 125.280 125.280 124.869 0.411 RESID 144 (F): HA 4.200 4.200 4.397 -0.197 RESID 144 (F): CA 59.880 59.880 59.026 0.854 RESID 144 (F): H 10.290 10.290 8.343 1.947 RESID 145 (G): N 108.730 108.730 105.392 3.338 RESID 145 (G): CA 45.640 45.640 45.096 0.544 RESID 145 (G): H 9.010 9.010 8.801 0.209 RESID 146 (N): N 114.440 114.440 120.131 -5.691 RESID 146 (N): HA 4.840 4.840 4.952 -0.112 RESID 146 (N): CA 52.550 52.550 52.444 0.106 RESID 146 (N): H 7.260 7.260 8.270 -1.010 RESID 147 (D): N 123.420 123.420 120.292 3.128 RESID 147 (D): HA 4.410 4.410 4.673 -0.263 RESID 147 (D): CA 57.780 57.780 56.881 0.899 RESID 147 (D): H 8.960 8.960 8.700 0.260 RESID 148 (Y): N 120.140 120.140 121.942 -1.802 RESID 148 (Y): HA 4.200 4.200 4.346 -0.146 RESID 148 (Y): CA 61.690 61.690 61.546 0.144 RESID 148 (Y): H 8.370 8.370 8.242 0.128 RESID 149 (E): N 119.660 119.660 117.966 1.694 RESID 149 (E): HA 3.530 3.530 4.016 -0.486 RESID 149 (E): CA 59.790 59.790 59.669 0.121 RESID 149 (E): H 8.310 8.310 8.985 -0.675 RESID 150 (D): N 118.270 118.270 119.241 -0.971 RESID 150 (D): HA 4.680 4.680 3.963 0.717 RESID 150 (D): CA 58.530 58.530 55.880 2.650 RESID 150 (D): H 7.990 7.990 8.004 -0.014 RESID 151 (R): N 120.120 120.120 120.549 -0.429 RESID 151 (R): HA 3.980 3.980 3.885 0.095 RESID 151 (R): CA 59.400 59.400 59.563 -0.163 RESID 151 (R): H 8.080 8.080 8.129 -0.049 RESID 152 (Y): N 121.190 121.190 119.291 1.899 RESID 152 (Y): HA 3.840 3.840 3.915 -0.075 RESID 152 (Y): CA 61.980 61.980 62.090 -0.110 RESID 152 (Y): H 8.440 8.440 8.406 0.034 RESID 153 (Y): N 119.240 119.240 119.407 -0.167 RESID 153 (Y): HA 4.270 4.270 4.379 -0.109 RESID 153 (Y): CA 61.330 61.330 60.945 0.385 RESID 153 (Y): H 8.800 8.800 7.345 1.455 RESID 154 (R): N 116.780 116.780 116.194 0.586 RESID 154 (R): HA 3.670 3.670 3.960 -0.290 RESID 154 (R): CA 59.750 59.750 58.294 1.456 RESID 154 (R): H 7.650 7.650 8.150 -0.500 RESID 155 (E): N 115.760 115.760 117.418 -1.658 RESID 155 (E): HA 4.080 4.080 4.179 -0.099 RESID 155 (E): CA 58.060 58.060 57.988 0.072 RESID 155 (E): H 8.000 8.000 7.910 0.090 RESID 156 (N): N 115.180 115.180 119.059 -3.879 RESID 156 (N): HA 4.610 4.610 4.105 0.505 RESID 156 (N): CA 54.340 54.340 54.077 0.263 RESID 156 (N): H 7.550 7.550 8.121 -0.571 RESID 157 (M): N 119.090 119.090 117.005 2.085 RESID 157 (M): HA 3.640 3.640 3.765 -0.125 RESID 157 (M): CA 59.900 59.900 58.114 1.786 RESID 157 (M): H 7.550 7.550 7.420 0.130 RESID 158 (Y): N 114.330 114.330 113.517 0.813 RESID 158 (Y): HA 4.190 4.190 4.381 -0.191 RESID 158 (Y): CA 59.150 59.150 57.855 1.295 RESID 158 (Y): H 7.580 7.580 7.359 0.221 RESID 159 (R): N 118.600 118.600 120.458 -1.858 RESID 159 (R): HA 4.050 4.050 3.711 0.339 RESID 159 (R): CA 56.310 56.310 57.503 -1.193 RESID 159 (R): H 7.540 7.540 6.870 0.670 RESID 160 (Y): N 119.820 119.820 113.262 6.558 RESID 160 (Y): HA 4.930 4.930 4.932 -0.002 RESID 160 (Y): CA 54.140 54.140 53.136 1.004 RESID 160 (Y): H 7.400 7.400 6.729 0.671 RESID 161 (P): HA 4.460 4.460 4.544 -0.084 RESID 161 (P): CA 63.580 63.580 62.713 0.867 RESID 162 (N): N 115.480 115.480 115.956 -0.476 RESID 162 (N): HA 4.670 4.670 4.837 -0.167 RESID 162 (N): CA 51.570 51.570 53.374 -1.804 RESID 162 (N): H 8.500 8.500 8.605 -0.105 RESID 163 (Q): N 112.870 112.870 120.070 -7.200 RESID 163 (Q): HA 4.530 4.530 4.221 0.309 RESID 163 (Q): CA 54.240 54.240 56.636 -2.396 RESID 163 (Q): H 7.300 7.300 7.757 -0.457 RESID 164 (V): N 112.970 112.970 122.659 -9.689 RESID 164 (V): HA 4.920 4.920 4.335 0.585 RESID 164 (V): CA 58.770 58.770 61.323 -2.553 RESID 164 (V): H 8.610 8.610 8.249 0.361 RESID 165 (Y): N 121.190 121.190 126.286 -5.096 RESID 165 (Y): HA 5.570 5.570 4.549 1.021 RESID 165 (Y): CA 57.040 57.040 58.554 -1.514 RESID 165 (Y): H 8.430 8.430 8.852 -0.422 RESID 166 (Y): N 111.090 111.090 118.185 -7.095 RESID 166 (Y): HA 4.810 4.810 4.896 -0.086 RESID 166 (Y): CA 55.940 55.940 56.887 -0.947 RESID 166 (Y): H 8.550 8.550 7.797 0.753 RESID 167 (R): N 121.560 121.560 119.495 2.065 RESID 167 (R): CA 54.440 54.440 52.661 1.779 RESID 167 (R): H 8.450 8.450 8.411 0.039 RESID 168 (P): HA 4.560 4.560 4.485 0.075 RESID 168 (P): CA 63.550 63.550 62.452 1.098 RESID 169 (V): N 119.190 119.190 117.755 1.435 RESID 169 (V): HA 4.220 4.220 3.761 0.459 RESID 169 (V): CA 63.520 63.520 62.874 0.646 RESID 169 (V): H 8.580 8.580 7.925 0.655 RESID 170 (D): CA 54.400 54.400 52.133 2.267 RESID 171 (Q): N 115.590 115.590 119.997 -4.407 RESID 171 (Q): H 8.220 8.220 8.524 -0.304 RESID 174 (N): CA 52.380 52.380 53.132 -0.752 RESID 175 (Q): N 119.820 119.820 118.990 0.830 RESID 175 (Q): HA 2.980 2.980 3.836 -0.856 RESID 175 (Q): CA 59.070 59.070 58.785 0.284 RESID 175 (Q): H 8.620 8.620 8.343 0.277 RESID 176 (N): N 117.320 117.320 118.143 -0.823 RESID 176 (N): HA 4.230 4.230 4.147 0.083 RESID 176 (N): CA 56.490 56.490 55.734 0.756 RESID 176 (N): H 8.400 8.400 8.427 -0.027 RESID 177 (N): N 118.470 118.470 117.747 0.723 RESID 177 (N): HA 4.560 4.560 4.423 0.137 RESID 177 (N): CA 56.160 56.160 56.244 -0.084 RESID 177 (N): H 8.590 8.590 7.616 0.974 RESID 178 (F): N 121.170 121.170 112.833 8.337 RESID 178 (F): HA 4.210 4.210 4.801 -0.591 RESID 178 (F): H 8.410 8.410 7.676 0.734 RESID 179 (V): N 120.330 120.330 120.250 0.080 RESID 179 (V): HA 3.430 3.430 3.240 0.190 RESID 179 (V): CA 67.690 67.690 65.698 1.992 RESID 179 (V): H 8.900 8.900 7.590 1.310 RESID 180 (H): N 116.640 116.640 119.556 -2.916 RESID 180 (H): HA 4.310 4.310 4.037 0.273 RESID 180 (H): CA 59.330 59.330 59.600 -0.270 RESID 180 (H): H 8.370 8.370 8.054 0.316 RESID 181 (D): N 118.490 118.490 118.696 -0.206 RESID 181 (D): HA 4.550 4.550 4.258 0.292 RESID 181 (D): CA 57.170 57.170 56.710 0.460 RESID 181 (D): H 7.480 7.480 8.274 -0.794 RESID 182 (C): N 119.320 119.320 120.458 -1.138 RESID 182 (C): HA 4.680 4.680 4.391 0.289 RESID 182 (C): CA 58.460 58.460 62.401 -3.941 RESID 182 (C): H 8.080 8.080 8.093 -0.013 RESID 183 (V): N 124.480 124.480 119.217 5.263 RESID 183 (V): HA 3.650 3.650 3.519 0.131 RESID 183 (V): CA 66.410 66.410 67.359 -0.949 RESID 183 (V): H 9.170 9.170 7.677 1.493 RESID 184 (N): N 116.530 116.530 118.510 -1.980 RESID 184 (N): HA 4.280 4.280 4.313 -0.033 RESID 184 (N): CA 56.650 56.650 56.492 0.158 RESID 184 (N): H 7.640 7.640 7.411 0.229 RESID 185 (I): N 117.850 117.850 119.163 -1.313 RESID 185 (I): HA 3.710 3.710 3.537 0.173 RESID 185 (I): CA 62.260 62.260 65.516 -3.256 RESID 185 (I): H 8.630 8.630 8.355 0.275 RESID 186 (T): N 117.980 117.980 116.298 1.682 RESID 186 (T): HA 4.020 4.020 4.076 -0.056 RESID 186 (T): CA 68.820 68.820 66.623 2.197 RESID 186 (T): H 8.110 8.110 7.539 0.571 RESID 187 (V): N 120.320 120.320 121.098 -0.778 RESID 187 (V): HA 3.580 3.580 3.663 -0.083 RESID 187 (V): CA 67.780 67.780 66.794 0.986 RESID 187 (V): H 8.700 8.700 8.501 0.199 RESID 188 (K): N 120.350 120.350 118.665 1.685 RESID 188 (K): HA 4.010 4.010 4.145 -0.135 RESID 188 (K): CA 59.670 59.670 58.780 0.890 RESID 188 (K): H 7.790 7.790 7.674 0.116 RESID 189 (Q): N 115.390 115.390 114.238 1.152 RESID 189 (Q): HA 3.990 3.990 4.325 -0.335 RESID 189 (Q): CA 57.150 57.150 56.496 0.654 RESID 189 (Q): H 8.140 8.140 7.600 0.540 RESID 190 (H): N 116.800 116.800 116.812 -0.012 RESID 190 (H): HA 4.560 4.560 4.778 -0.218 RESID 190 (H): CA 58.100 58.100 58.132 -0.032 RESID 190 (H): H 7.800 7.800 8.166 -0.366 RESID 191 (T): N 110.420 110.420 110.302 0.118 RESID 191 (T): HA 4.360 4.360 4.364 -0.004 RESID 191 (T): CA 62.960 62.960 62.129 0.831 RESID 191 (T): H 7.910 7.910 7.909 0.001 RESID 198 (G): N 108.970 108.970 108.280 0.690 RESID 198 (G): CA 45.600 45.600 46.264 -0.664 RESID 198 (G): H 8.150 8.150 8.398 -0.248 RESID 199 (E): N 119.480 119.480 118.023 1.457 RESID 199 (E): HA 4.210 4.210 4.371 -0.161 RESID 199 (E): CA 56.320 56.320 55.179 1.141 RESID 199 (E): H 8.000 8.000 7.802 0.198 RESID 200 (N): N 118.430 118.430 119.890 -1.460 RESID 200 (N): HA 4.580 4.580 4.558 0.022 RESID 200 (N): CA 53.260 53.260 52.264 0.996 RESID 200 (N): H 8.410 8.410 8.233 0.177 RESID 201 (F): N 120.550 120.550 117.614 2.936 RESID 201 (F): HA 5.160 5.160 4.887 0.273 RESID 201 (F): CA 57.010 57.010 56.048 0.962 RESID 201 (F): H 8.270 8.270 8.145 0.125 RESID 202 (T): N 115.550 115.550 116.179 -0.629 RESID 202 (T): HA 4.640 4.640 4.367 0.273 RESID 202 (T): CA 60.420 60.420 61.572 -1.152 RESID 202 (T): H 9.650 9.650 8.531 1.119 RESID 203 (E): N 119.810 119.810 124.385 -4.575 RESID 203 (E): HA 4.030 4.030 4.113 -0.083 RESID 203 (E): CA 60.000 60.000 59.272 0.728 RESID 203 (E): H 9.090 9.090 9.021 0.069 RESID 204 (T): N 116.250 116.250 114.507 1.743 RESID 204 (T): HA 3.780 3.780 4.110 -0.330 RESID 204 (T): CA 66.760 66.760 65.851 0.909 RESID 204 (T): H 7.940 7.940 7.652 0.288 RESID 205 (D): N 119.350 119.350 122.349 -2.999 RESID 205 (D): HA 4.530 4.530 4.531 -0.001 RESID 205 (D): CA 58.190 58.190 57.622 0.568 RESID 205 (D): H 7.530 7.530 7.473 0.057 RESID 206 (I): N 118.970 118.970 118.128 0.842 RESID 206 (I): HA 3.440 3.440 3.957 -0.517 RESID 206 (I): CA 64.700 64.700 64.129 0.571 RESID 206 (I): H 8.090 8.090 8.207 -0.117 RESID 207 (K): N 119.450 119.450 119.779 -0.329 RESID 207 (K): HA 4.040 4.040 4.358 -0.318 RESID 207 (K): CA 59.270 59.270 58.478 0.792 RESID 207 (K): H 7.730 7.730 7.450 0.280 RESID 208 (I): N 119.710 119.710 120.352 -0.642 RESID 208 (I): HA 3.590 3.590 3.778 -0.188 RESID 208 (I): CA 65.150 65.150 65.653 -0.503 RESID 208 (I): H 7.950 7.950 7.349 0.601 RESID 209 (M): N 119.250 119.250 117.612 1.638 RESID 209 (M): HA 3.450 3.450 4.012 -0.562 RESID 209 (M): CA 60.010 60.010 59.455 0.555 RESID 209 (M): H 8.860 8.860 8.274 0.586 RESID 210 (E): N 117.310 117.310 118.933 -1.623 RESID 210 (E): HA 3.610 3.610 3.954 -0.344 RESID 210 (E): CA 60.730 60.730 59.223 1.507 RESID 210 (E): H 8.530 8.530 8.019 0.511 RESID 211 (R): N 117.840 117.840 119.258 -1.418 RESID 211 (R): HA 4.150 4.150 4.267 -0.117 RESID 211 (R): CA 58.550 58.550 58.321 0.229 RESID 211 (R): H 7.190 7.190 7.663 -0.473 RESID 212 (V): N 120.270 120.270 120.163 0.107 RESID 212 (V): HA 3.470 3.470 3.565 -0.095 RESID 212 (V): CA 66.320 66.320 65.749 0.571 RESID 212 (V): H 8.290 8.290 7.551 0.739 RESID 213 (V): N 119.290 119.290 118.920 0.370 RESID 213 (V): HA 3.620 3.620 3.541 0.079 RESID 213 (V): CA 66.230 66.230 67.009 -0.779 RESID 213 (V): H 9.090 9.090 7.714 1.376 RESID 214 (E): N 121.240 121.240 117.366 3.874 RESID 214 (E): HA 3.540 3.540 3.945 -0.405 RESID 214 (E): CA 61.010 61.010 58.919 2.091 RESID 214 (E): H 8.060 8.060 7.574 0.486 RESID 215 (Q): N 114.670 114.670 119.106 -4.436 RESID 215 (Q): HA 3.940 3.940 3.978 -0.038 RESID 215 (Q): CA 58.590 58.590 58.264 0.326 RESID 215 (Q): H 7.110 7.110 8.545 -1.435 RESID 216 (M): N 119.420 119.420 114.983 4.437 RESID 216 (M): HA 4.120 4.120 4.452 -0.332 RESID 216 (M): CA 59.800 59.800 58.146 1.654 RESID 216 (M): H 7.930 7.930 8.117 -0.187 RESID 217 (C): N 119.180 119.180 120.139 -0.959 RESID 217 (C): HA 4.360 4.360 4.242 0.118 RESID 217 (C): CA 59.830 59.830 62.517 -2.687 RESID 217 (C): H 9.290 9.290 7.739 1.551 RESID 218 (I): N 123.830 123.830 119.873 3.957 RESID 218 (I): HA 3.480 3.480 3.852 -0.372 RESID 218 (I): CA 66.760 66.760 64.624 2.136 RESID 218 (I): H 8.290 8.290 8.353 -0.063 RESID 219 (T): N 118.510 118.510 114.665 3.845 RESID 219 (T): HA 3.880 3.880 3.893 -0.013 RESID 219 (T): CA 67.270 67.270 65.986 1.284 RESID 219 (T): H 8.040 8.040 7.678 0.362 RESID 220 (Q): N 122.470 122.470 119.771 2.699 RESID 220 (Q): HA 3.620 3.620 4.071 -0.451 RESID 220 (Q): CA 58.570 58.570 57.866 0.704 RESID 220 (Q): H 8.800 8.800 7.826 0.974 RESID 221 (Y): N 120.710 120.710 121.833 -1.123 RESID 221 (Y): HA 2.880 2.880 4.171 -1.291 RESID 221 (Y): CA 62.150 62.150 61.722 0.428 RESID 221 (Y): H 8.580 8.580 8.487 0.093 RESID 222 (Q): N 119.940 119.940 117.006 2.934 RESID 222 (Q): HA 3.700 3.700 3.785 -0.085 RESID 222 (Q): CA 59.080 59.080 59.729 -0.649 RESID 222 (Q): H 8.190 8.190 8.528 -0.338 RESID 223 (R): N 119.010 119.010 119.658 -0.648 RESID 223 (R): HA 3.950 3.950 4.044 -0.094 RESID 223 (R): CA 59.290 59.290 59.536 -0.246 RESID 223 (R): H 8.040 8.040 7.480 0.560 RESID 224 (E): N 117.730 117.730 119.257 -1.527 RESID 224 (E): HA 4.000 4.000 4.053 -0.053 RESID 224 (E): CA 57.720 57.720 58.896 -1.176 RESID 224 (E): H 8.300 8.300 8.640 -0.340 RESID 225 (S): N 115.010 115.010 116.056 -1.046 RESID 225 (S): HA 3.940 3.940 4.125 -0.185 RESID 225 (S): CA 61.080 61.080 61.567 -0.487 RESID 225 (S): H 8.300 8.300 8.319 -0.019 RESID 226 (Q): N 120.360 120.360 121.655 -1.295 RESID 226 (Q): HA 4.120 4.120 4.141 -0.021 RESID 226 (Q): CA 57.900 57.900 58.954 -1.054 RESID 226 (Q): H 7.610 7.610 7.573 0.037 RESID 227 (A): N 120.990 120.990 121.682 -0.692 RESID 227 (A): HA 4.140 4.140 4.125 0.015 RESID 227 (A): CA 53.870 53.870 54.650 -0.780 RESID 227 (A): H 7.590 7.590 7.653 -0.063 RESID 228 (Y): N 118.640 118.640 119.192 -0.552 RESID 228 (Y): HA 4.210 4.210 4.103 0.107 RESID 228 (Y): CA 59.880 59.880 61.147 -1.266 RESID 228 (Y): H 7.910 7.910 8.152 -0.242 RESID 229 (Y): N 118.590 118.590 116.312 2.278 RESID 229 (Y): HA 4.340 4.340 3.845 0.495 RESID 229 (Y): CA 59.080 59.080 61.205 -2.125 RESID 229 (Y): H 7.860 7.860 7.904 -0.044 RESID 230 (Q): N 119.830 119.830 113.289 6.541 RESID 230 (Q): HA 4.210 4.210 3.906 0.304 RESID 230 (Q): CA 56.230 56.230 56.622 -0.392 RESID 230 (Q): H 7.910 7.910 7.576 0.334 RESID 231 (R): N 120.870 120.870 120.496 0.374 RESID 231 (R): HA 4.220 4.220 4.163 0.057 RESID 231 (R): CA 56.720 56.720 57.043 -0.323 RESID 231 (R): H 7.970 7.970 8.142 -0.172 RESID 232 (G): N 109.490 109.490 111.595 -2.105 RESID 232 (G): CA 45.090 45.090 45.553 -0.463 RESID 233 (A): N 124.100 124.100 123.077 1.023 RESID 233 (A): HA 4.340 4.340 4.143 0.197 RESID 233 (A): CA 52.330 52.330 52.455 -0.125 RESID 233 (A): H 8.070 8.070 8.307 -0.237 N HA C CA CB H RESID 94 (L): 1.440 -0.599 ----- 1.137 ----- 0.104 RESID 95 (V): 0.760 0.041 ----- -1.094 ----- -0.301 RESID 96 (P): ----- -0.179 ----- 0.239 ----- ----- RESID 97 (R): -1.257 -0.320 ----- 0.592 ----- 0.170 RESID 98 (G): 0.187 ----- ----- 0.412 ----- -0.392 RESID 99 (S): 0.221 -0.330 ----- 0.611 ----- 0.235 RESID 100 (H): -1.035 0.129 ----- -1.246 ----- -0.062 RESID 101 (M): -5.886 -0.199 ----- 1.286 ----- -0.415 RESID 102 (S): -1.693 0.058 ----- -0.479 ----- 0.126 RESID 103 (N): -1.823 -0.127 ----- -0.237 ----- 0.217 RESID 104 (K): 1.668 -0.020 ----- -0.798 ----- -0.318 RESID 105 (P): ----- -0.043 ----- 0.376 ----- ----- RESID 106 (S): -0.149 -0.102 ----- -0.147 ----- 0.042 RESID 107 (K): -2.124 -0.082 ----- 0.052 ----- -0.162 RESID 108 (P): ----- -0.041 ----- 0.167 ----- ----- RESID 109 (K): -3.201 -0.175 ----- 0.584 ----- 0.076 RESID 110 (T): -7.131 -0.181 ----- -0.968 ----- -0.467 RESID 111 (N): -2.759 -0.303 ----- 0.002 ----- 0.374 RESID 112 (M): 1.935 -0.372 ----- 0.885 ----- 0.153 RESID 113 (K): 0.520 -0.295 ----- 0.539 ----- -0.021 RESID 114 (H): -1.460 0.051 ----- -0.669 ----- 0.137 RESID 115 (V): 2.096 -0.212 ----- -0.139 ----- -0.354 RESID 116 (A): 0.396 -0.240 ----- 0.532 ----- 0.118 RESID 117 (G): 0.607 ----- ----- 0.197 ----- -1.683 RESID 118 (A): 3.028 -0.959 ----- 0.257 ----- -2.065 RESID 119 (A): 0.899 -0.927 ----- -0.301 ----- -2.315 RESID 120 (A): -1.635 -0.347 ----- 0.316 ----- -0.168 RESID 121 (A): 0.166 -0.513 ----- 0.807 ----- -0.297 RESID 122 (G): 0.668 ----- ----- 0.716 ----- -0.009 RESID 123 (A): -3.405 -0.447 ----- -0.073 ----- -0.119 RESID 124 (V): -3.089 -0.261 ----- -0.198 ----- -0.279 RESID 125 (V): -0.568 -0.292 ----- 0.127 ----- -0.107 RESID 126 (G): -1.054 ----- ----- 0.645 ----- -0.115 RESID 127 (G): -0.812 ----- ----- 0.109 ----- 0.155 RESID 128 (L): 3.317 -0.355 ----- -0.362 ----- -0.408 RESID 129 (G): 2.845 ----- ----- 1.785 ----- 0.624 RESID 130 (G): 0.514 ----- ----- 0.215 ----- 0.596 RESID 131 (Y): -1.597 0.007 ----- 2.659 ----- 0.207 RESID 132 (M): -3.275 0.256 ----- -1.492 ----- 0.800 RESID 133 (L): -7.819 0.352 ----- -2.010 ----- -0.125 RESID 134 (G): -0.330 ----- ----- -0.609 ----- 0.504 RESID 135 (S): 1.209 0.035 ----- 0.724 ----- 0.192 RESID 136 (V): 2.879 -0.319 ----- 1.760 ----- 0.342 RESID 137 (M): 2.320 -0.033 ----- -1.640 ----- 0.954 RESID 138 (S): 1.992 -0.266 ----- 0.166 ----- 0.093 RESID 139 (R): 3.082 0.025 ----- -0.681 ----- 0.644 RESID 140 (P): ----- -0.102 ----- -0.657 ----- ----- RESID 141 (L): 4.633 -0.027 ----- -0.310 ----- 0.498 RESID 142 (I): 1.687 -0.188 ----- -0.403 ----- -0.246 RESID 143 (H): -5.744 0.239 ----- -1.936 ----- -0.498 RESID 144 (F): 0.411 -0.197 ----- 0.854 ----- 1.947 RESID 145 (G): 3.338 ----- ----- 0.544 ----- 0.209 RESID 146 (N): -5.691 -0.112 ----- 0.106 ----- -1.010 RESID 147 (D): 3.128 -0.263 ----- 0.899 ----- 0.260 RESID 148 (Y): -1.802 -0.146 ----- 0.144 ----- 0.128 RESID 149 (E): 1.694 -0.486 ----- 0.121 ----- -0.675 RESID 150 (D): -0.971 0.717 ----- 2.650 ----- -0.014 RESID 151 (R): -0.429 0.095 ----- -0.163 ----- -0.049 RESID 152 (Y): 1.899 -0.075 ----- -0.110 ----- 0.034 RESID 153 (Y): -0.167 -0.109 ----- 0.385 ----- 1.455 RESID 154 (R): 0.586 -0.290 ----- 1.456 ----- -0.500 RESID 155 (E): -1.658 -0.099 ----- 0.072 ----- 0.090 RESID 156 (N): -3.879 0.505 ----- 0.263 ----- -0.571 RESID 157 (M): 2.085 -0.125 ----- 1.786 ----- 0.130 RESID 158 (Y): 0.813 -0.191 ----- 1.295 ----- 0.221 RESID 159 (R): -1.858 0.339 ----- -1.193 ----- 0.670 RESID 160 (Y): 6.558 -0.002 ----- 1.004 ----- 0.671 RESID 161 (P): ----- -0.084 ----- 0.867 ----- ----- RESID 162 (N): -0.476 -0.167 ----- -1.804 ----- -0.105 RESID 163 (Q): -7.200 0.309 ----- -2.396 ----- -0.457 RESID 164 (V): -9.689 0.585 ----- -2.553 ----- 0.361 RESID 165 (Y): -5.096 1.021 ----- -1.514 ----- -0.422 RESID 166 (Y): -7.095 -0.086 ----- -0.947 ----- 0.753 RESID 167 (R): 2.065 ----- ----- 1.779 ----- 0.039 RESID 168 (P): ----- 0.075 ----- 1.098 ----- ----- RESID 169 (V): 1.435 0.459 ----- 0.646 ----- 0.655 RESID 170 (D): ----- ----- ----- 2.267 ----- ----- RESID 171 (Q): -4.407 ----- ----- ----- ----- -0.304 RESID 174 (N): ----- ----- ----- -0.752 ----- ----- RESID 175 (Q): 0.830 -0.856 ----- 0.284 ----- 0.277 RESID 176 (N): -0.823 0.083 ----- 0.756 ----- -0.027 RESID 177 (N): 0.723 0.137 ----- -0.084 ----- 0.974 RESID 178 (F): 8.337 -0.591 ----- ----- ----- 0.734 RESID 179 (V): 0.080 0.190 ----- 1.992 ----- 1.310 RESID 180 (H): -2.916 0.273 ----- -0.270 ----- 0.316 RESID 181 (D): -0.206 0.292 ----- 0.460 ----- -0.794 RESID 182 (C): -1.138 0.289 ----- -3.941 ----- -0.013 RESID 183 (V): 5.263 0.131 ----- -0.949 ----- 1.493 RESID 184 (N): -1.980 -0.033 ----- 0.158 ----- 0.229 RESID 185 (I): -1.313 0.173 ----- -3.256 ----- 0.275 RESID 186 (T): 1.682 -0.056 ----- 2.197 ----- 0.571 RESID 187 (V): -0.778 -0.083 ----- 0.986 ----- 0.199 RESID 188 (K): 1.685 -0.135 ----- 0.890 ----- 0.116 RESID 189 (Q): 1.152 -0.335 ----- 0.654 ----- 0.540 RESID 190 (H): -0.012 -0.218 ----- -0.032 ----- -0.366 RESID 191 (T): 0.118 -0.004 ----- 0.831 ----- 0.001 RESID 198 (G): 0.690 ----- ----- -0.664 ----- -0.248 RESID 199 (E): 1.457 -0.161 ----- 1.141 ----- 0.198 RESID 200 (N): -1.460 0.022 ----- 0.996 ----- 0.177 RESID 201 (F): 2.936 0.273 ----- 0.962 ----- 0.125 RESID 202 (T): -0.629 0.273 ----- -1.152 ----- 1.119 RESID 203 (E): -4.575 -0.083 ----- 0.728 ----- 0.069 RESID 204 (T): 1.743 -0.330 ----- 0.909 ----- 0.288 RESID 205 (D): -2.999 -0.001 ----- 0.568 ----- 0.057 RESID 206 (I): 0.842 -0.517 ----- 0.571 ----- -0.117 RESID 207 (K): -0.329 -0.318 ----- 0.792 ----- 0.280 RESID 208 (I): -0.642 -0.188 ----- -0.503 ----- 0.601 RESID 209 (M): 1.638 -0.562 ----- 0.555 ----- 0.586 RESID 210 (E): -1.623 -0.344 ----- 1.507 ----- 0.511 RESID 211 (R): -1.418 -0.117 ----- 0.229 ----- -0.473 RESID 212 (V): 0.107 -0.095 ----- 0.571 ----- 0.739 RESID 213 (V): 0.370 0.079 ----- -0.779 ----- 1.376 RESID 214 (E): 3.874 -0.405 ----- 2.091 ----- 0.486 RESID 215 (Q): -4.436 -0.038 ----- 0.326 ----- -1.435 RESID 216 (M): 4.437 -0.332 ----- 1.654 ----- -0.187 RESID 217 (C): -0.959 0.118 ----- -2.687 ----- 1.551 RESID 218 (I): 3.957 -0.372 ----- 2.136 ----- -0.063 RESID 219 (T): 3.845 -0.013 ----- 1.284 ----- 0.362 RESID 220 (Q): 2.699 -0.451 ----- 0.704 ----- 0.974 RESID 221 (Y): -1.123 -1.291 ----- 0.428 ----- 0.093 RESID 222 (Q): 2.934 -0.085 ----- -0.649 ----- -0.338 RESID 223 (R): -0.648 -0.094 ----- -0.246 ----- 0.560 RESID 224 (E): -1.527 -0.053 ----- -1.176 ----- -0.340 RESID 225 (S): -1.046 -0.185 ----- -0.487 ----- -0.019 RESID 226 (Q): -1.295 -0.021 ----- -1.054 ----- 0.037 RESID 227 (A): -0.692 0.015 ----- -0.780 ----- -0.063 RESID 228 (Y): -0.552 0.107 ----- -1.266 ----- -0.242 RESID 229 (Y): 2.278 0.495 ----- -2.125 ----- -0.044 RESID 230 (Q): 6.541 0.304 ----- -0.392 ----- 0.334 RESID 231 (R): 0.374 0.057 ----- -0.323 ----- -0.172 RESID 232 (G): -2.105 ----- ----- -0.463 ----- ----- RESID 233 (A): 1.023 0.197 ----- -0.125 ----- -0.237 DATA CS_STAT_INFO N RMS: 2.943 ppm Count: 125 Average Difference: 0.192 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 141 Average Difference: 0.078 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 131 Average Difference: -0.088 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 125 Average Difference: -0.100 +/- 0.612 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 112.718 -2.128 RESID 93 (G): CA 45.090 45.090 44.930 0.160 RESID 93 (G): H 8.400 8.400 8.241 0.159 RESID 94 (L): N 121.830 121.830 123.056 -1.226 RESID 94 (L): HA 4.350 4.350 4.812 -0.462 RESID 94 (L): CA 54.930 54.930 54.909 0.021 RESID 94 (L): H 8.090 8.090 8.288 -0.198 RESID 95 (V): N 123.650 123.650 121.553 2.097 RESID 95 (V): HA 4.390 4.390 4.743 -0.353 RESID 95 (V): CA 59.790 59.790 58.857 0.933 RESID 95 (V): H 8.190 8.190 8.203 -0.013 RESID 96 (P): HA 4.400 4.400 4.565 -0.165 RESID 96 (P): CA 63.090 63.090 63.031 0.059 RESID 97 (R): N 122.070 122.070 121.700 0.370 RESID 97 (R): HA 4.300 4.300 4.610 -0.310 RESID 97 (R): CA 56.330 56.330 55.733 0.597 RESID 97 (R): H 8.480 8.480 8.300 0.180 RESID 98 (G): N 110.220 110.220 110.896 -0.676 RESID 98 (G): CA 45.110 45.110 45.393 -0.283 RESID 98 (G): H 8.450 8.450 8.675 -0.225 RESID 99 (S): N 115.430 115.430 118.214 -2.784 RESID 99 (S): HA 4.410 4.410 4.611 -0.201 RESID 99 (S): CA 58.260 58.260 57.574 0.686 RESID 99 (S): H 8.210 8.210 8.290 -0.080 RESID 100 (H): N 120.530 120.530 125.300 -4.770 RESID 100 (H): HA 4.710 4.710 4.565 0.145 RESID 100 (H): CA 55.450 55.450 55.894 -0.444 RESID 100 (H): H 8.580 8.580 8.417 0.163 RESID 101 (M): N 121.880 121.880 127.567 -5.687 RESID 101 (M): HA 4.470 4.470 4.491 -0.021 RESID 101 (M): CA 55.420 55.420 53.431 1.989 RESID 101 (M): H 8.360 8.360 7.986 0.374 RESID 102 (S): N 117.310 117.310 120.364 -3.054 RESID 102 (S): HA 4.440 4.440 4.542 -0.102 RESID 102 (S): CA 58.130 58.130 57.891 0.239 RESID 102 (S): H 8.420 8.420 8.304 0.116 RESID 103 (N): N 121.190 121.190 120.544 0.646 RESID 103 (N): HA 4.720 4.720 4.696 0.024 RESID 103 (N): CA 52.960 52.960 53.095 -0.135 RESID 103 (N): H 8.460 8.460 8.543 -0.083 RESID 104 (K): N 122.860 122.860 120.796 2.064 RESID 104 (K): HA 4.590 4.590 4.559 0.031 RESID 104 (K): CA 54.130 54.130 55.395 -1.265 RESID 104 (K): H 8.270 8.270 8.653 -0.383 RESID 105 (P): HA 4.450 4.450 4.733 -0.283 RESID 105 (P): CA 63.070 63.070 63.012 0.058 RESID 106 (S): N 117.030 117.030 115.433 1.597 RESID 106 (S): HA 4.430 4.430 4.785 -0.355 RESID 106 (S): CA 58.040 58.040 57.222 0.818 RESID 106 (S): H 8.460 8.460 8.464 -0.004 RESID 107 (K): N 124.250 124.250 121.638 2.612 RESID 107 (K): HA 4.620 4.620 4.626 -0.006 RESID 107 (K): CA 54.150 54.150 54.627 -0.477 RESID 107 (K): H 8.350 8.350 8.353 -0.003 RESID 108 (P): HA 4.410 4.410 4.418 -0.008 RESID 108 (P): CA 63.010 63.010 62.821 0.189 RESID 109 (K): N 122.100 122.100 126.763 -4.663 RESID 109 (K): HA 4.330 4.330 4.175 0.155 RESID 109 (K): CA 56.320 56.320 56.249 0.071 RESID 109 (K): H 8.520 8.520 8.552 -0.032 RESID 110 (T): N 115.400 115.400 113.953 1.447 RESID 110 (T): HA 4.320 4.320 4.454 -0.134 RESID 110 (T): CA 61.600 61.600 62.136 -0.536 RESID 110 (T): H 8.140 8.140 8.157 -0.017 RESID 111 (N): N 121.410 121.410 125.968 -4.558 RESID 111 (N): HA 4.720 4.720 4.941 -0.221 RESID 111 (N): CA 53.030 53.030 53.334 -0.304 RESID 111 (N): H 8.540 8.540 8.583 -0.043 RESID 112 (M): N 121.350 121.350 122.938 -1.588 RESID 112 (M): HA 4.430 4.430 4.476 -0.046 RESID 112 (M): CA 55.380 55.380 55.092 0.288 RESID 112 (M): H 8.350 8.350 8.428 -0.078 RESID 113 (K): N 122.440 122.440 124.722 -2.282 RESID 113 (K): HA 4.240 4.240 4.461 -0.221 RESID 113 (K): CA 56.310 56.310 55.951 0.359 RESID 113 (K): H 8.300 8.300 8.266 0.034 RESID 114 (H): N 120.690 120.690 121.071 -0.381 RESID 114 (H): HA 4.680 4.680 4.822 -0.142 RESID 114 (H): CA 55.240 55.240 55.443 -0.203 RESID 114 (H): H 8.500 8.500 8.427 0.073 RESID 115 (V): N 122.760 122.760 118.821 3.939 RESID 115 (V): HA 4.080 4.080 4.533 -0.453 RESID 115 (V): CA 61.950 61.950 61.336 0.615 RESID 115 (V): H 8.180 8.180 8.568 -0.388 RESID 116 (A): N 128.280 128.280 126.756 1.524 RESID 116 (A): HA 4.290 4.290 4.677 -0.387 RESID 116 (A): CA 52.530 52.530 51.962 0.568 RESID 116 (A): H 8.460 8.460 8.247 0.213 RESID 117 (G): N 108.690 108.690 107.351 1.339 RESID 117 (G): CA 45.040 45.040 45.118 -0.078 RESID 117 (G): H 8.370 8.370 8.379 -0.009 RESID 118 (A): N 123.840 123.840 121.982 1.858 RESID 118 (A): HA 4.280 4.280 4.886 -0.606 RESID 118 (A): CA 52.410 52.410 52.032 0.378 RESID 118 (A): H 8.140 8.140 8.246 -0.106 RESID 119 (A): N 123.300 123.300 124.154 -0.854 RESID 119 (A): HA 4.260 4.260 4.503 -0.243 RESID 119 (A): CA 52.320 52.320 51.774 0.546 RESID 119 (A): H 8.290 8.290 8.341 -0.051 RESID 120 (A): N 123.370 123.370 123.371 -0.001 RESID 120 (A): HA 4.250 4.250 4.835 -0.585 RESID 120 (A): CA 52.290 52.290 53.229 -0.939 RESID 120 (A): H 8.210 8.210 9.656 -1.446 RESID 121 (A): N 123.340 123.340 125.060 -1.720 RESID 121 (A): HA 4.280 4.280 5.252 -0.972 RESID 121 (A): CA 52.600 52.600 52.106 0.494 RESID 121 (A): H 8.240 8.240 9.064 -0.824 RESID 122 (G): N 107.920 107.920 107.254 0.666 RESID 122 (G): CA 45.040 45.040 45.367 -0.327 RESID 122 (G): H 8.270 8.270 9.666 -1.396 RESID 123 (A): N 123.510 123.510 122.667 0.843 RESID 123 (A): HA 4.340 4.340 4.523 -0.183 RESID 123 (A): CA 52.230 52.230 52.182 0.048 RESID 123 (A): H 8.060 8.060 8.114 -0.054 RESID 124 (V): N 119.700 119.700 123.985 -4.285 RESID 124 (V): HA 4.100 4.100 4.530 -0.430 RESID 124 (V): CA 62.240 62.240 61.621 0.619 RESID 124 (V): H 8.130 8.130 8.190 -0.060 RESID 125 (V): N 124.750 124.750 126.033 -1.283 RESID 125 (V): HA 4.080 4.080 4.443 -0.363 RESID 125 (V): CA 62.520 62.520 62.080 0.440 RESID 125 (V): H 8.260 8.260 8.455 -0.195 RESID 126 (G): N 113.270 113.270 112.200 1.070 RESID 126 (G): CA 45.240 45.240 45.251 -0.011 RESID 126 (G): H 8.550 8.550 8.586 -0.036 RESID 127 (G): N 108.440 108.440 108.690 -0.250 RESID 127 (G): CA 45.260 45.260 44.722 0.538 RESID 127 (G): H 8.260 8.260 7.945 0.315 RESID 128 (L): N 121.690 121.690 121.225 0.465 RESID 128 (L): HA 4.350 4.350 4.575 -0.225 RESID 128 (L): CA 54.850 54.850 54.862 -0.012 RESID 128 (L): H 8.200 8.200 8.029 0.171 RESID 129 (G): N 109.760 109.760 107.341 2.419 RESID 129 (G): CA 46.130 46.130 44.242 1.888 RESID 129 (G): H 8.510 8.510 7.975 0.535 RESID 130 (G): N 109.030 109.030 109.196 -0.166 RESID 130 (G): CA 45.090 45.090 44.925 0.165 RESID 130 (G): H 8.330 8.330 7.412 0.918 RESID 131 (Y): N 117.720 117.720 120.573 -2.853 RESID 131 (Y): HA 4.450 4.450 4.722 -0.272 RESID 131 (Y): CA 58.020 58.020 55.502 2.518 RESID 131 (Y): H 7.750 7.750 7.877 -0.127 RESID 132 (M): N 121.170 121.170 123.750 -2.580 RESID 132 (M): HA 4.520 4.520 4.352 0.168 RESID 132 (M): CA 53.620 53.620 55.871 -2.251 RESID 132 (M): H 9.070 9.070 8.695 0.375 RESID 133 (L): N 121.230 121.230 123.869 -2.639 RESID 133 (L): HA 4.500 4.500 4.657 -0.157 RESID 133 (L): CA 53.250 53.250 53.456 -0.206 RESID 133 (L): H 8.060 8.060 8.112 -0.052 RESID 134 (G): N 114.860 114.860 113.280 1.580 RESID 134 (G): CA 44.810 44.810 45.491 -0.681 RESID 134 (G): H 9.350 9.350 8.344 1.006 RESID 135 (S): N 113.130 113.130 113.397 -0.267 RESID 135 (S): HA 4.440 4.440 4.528 -0.088 RESID 135 (S): CA 58.390 58.390 56.843 1.547 RESID 135 (S): H 8.290 8.290 8.115 0.175 RESID 136 (V): N 121.920 121.920 120.838 1.082 RESID 136 (V): HA 4.040 4.040 4.241 -0.201 RESID 136 (V): CA 64.070 64.070 63.244 0.826 RESID 136 (V): H 8.460 8.460 8.208 0.252 RESID 137 (M): N 126.160 126.160 124.809 1.351 RESID 137 (M): HA 4.780 4.780 4.869 -0.089 RESID 137 (M): CA 53.730 53.730 54.893 -1.163 RESID 137 (M): H 8.860 8.860 8.178 0.682 RESID 138 (S): N 116.210 116.210 115.504 0.706 RESID 138 (S): HA 4.310 4.310 4.648 -0.338 RESID 138 (S): CA 58.660 58.660 58.388 0.272 RESID 138 (S): H 8.400 8.400 8.642 -0.242 RESID 139 (R): N 126.130 126.130 122.628 3.502 RESID 139 (R): HA 4.400 4.400 4.796 -0.396 RESID 139 (R): CA 54.970 54.970 53.644 1.327 RESID 139 (R): H 8.620 8.620 7.832 0.788 RESID 140 (P): HA 4.360 4.360 4.567 -0.207 RESID 140 (P): CA 62.440 62.440 63.081 -0.641 RESID 141 (L): N 125.170 125.170 118.917 6.253 RESID 141 (L): HA 4.550 4.550 4.544 0.006 RESID 141 (L): CA 54.310 54.310 54.616 -0.306 RESID 141 (L): H 8.680 8.680 8.192 0.488 RESID 142 (I): N 122.270 122.270 119.190 3.080 RESID 142 (I): HA 3.920 3.920 4.121 -0.201 RESID 142 (I): CA 59.500 59.500 60.314 -0.814 RESID 142 (I): H 6.950 6.950 7.227 -0.277 RESID 143 (H): N 121.930 121.930 126.576 -4.646 RESID 143 (H): HA 4.920 4.920 4.607 0.313 RESID 143 (H): CA 54.050 54.050 55.187 -1.137 RESID 143 (H): H 8.300 8.300 8.391 -0.091 RESID 144 (F): N 125.280 125.280 126.016 -0.736 RESID 144 (F): HA 4.200 4.200 4.377 -0.177 RESID 144 (F): CA 59.880 59.880 57.847 2.033 RESID 144 (F): H 10.290 10.290 8.305 1.985 RESID 145 (G): N 108.730 108.730 105.030 3.700 RESID 145 (G): CA 45.640 45.640 45.067 0.573 RESID 145 (G): H 9.010 9.010 8.185 0.825 RESID 146 (N): N 114.440 114.440 119.203 -4.763 RESID 146 (N): HA 4.840 4.840 5.007 -0.167 RESID 146 (N): CA 52.550 52.550 51.858 0.692 RESID 146 (N): H 7.260 7.260 7.949 -0.689 RESID 147 (D): N 123.420 123.420 120.105 3.315 RESID 147 (D): HA 4.410 4.410 4.749 -0.339 RESID 147 (D): CA 57.780 57.780 56.222 1.558 RESID 147 (D): H 8.960 8.960 8.775 0.185 RESID 148 (Y): N 120.140 120.140 121.671 -1.531 RESID 148 (Y): HA 4.200 4.200 4.378 -0.178 RESID 148 (Y): CA 61.690 61.690 61.494 0.196 RESID 148 (Y): H 8.370 8.370 8.218 0.152 RESID 149 (E): N 119.660 119.660 117.321 2.339 RESID 149 (E): HA 3.530 3.530 3.831 -0.301 RESID 149 (E): CA 59.790 59.790 59.890 -0.100 RESID 149 (E): H 8.310 8.310 8.769 -0.459 RESID 150 (D): N 118.270 118.270 119.046 -0.776 RESID 150 (D): HA 4.680 4.680 4.875 -0.195 RESID 150 (D): CA 58.530 58.530 57.352 1.177 RESID 150 (D): H 7.990 7.990 8.186 -0.196 RESID 151 (R): N 120.120 120.120 119.931 0.189 RESID 151 (R): HA 3.980 3.980 4.133 -0.153 RESID 151 (R): CA 59.400 59.400 58.197 1.202 RESID 151 (R): H 8.080 8.080 8.033 0.047 RESID 152 (Y): N 121.190 121.190 121.150 0.040 RESID 152 (Y): HA 3.840 3.840 3.942 -0.102 RESID 152 (Y): CA 61.980 61.980 62.511 -0.531 RESID 152 (Y): H 8.440 8.440 8.374 0.066 RESID 153 (Y): N 119.240 119.240 120.111 -0.871 RESID 153 (Y): HA 4.270 4.270 4.541 -0.271 RESID 153 (Y): CA 61.330 61.330 61.607 -0.277 RESID 153 (Y): H 8.800 8.800 7.945 0.855 RESID 154 (R): N 116.780 116.780 117.160 -0.380 RESID 154 (R): HA 3.670 3.670 3.900 -0.230 RESID 154 (R): CA 59.750 59.750 58.979 0.771 RESID 154 (R): H 7.650 7.650 7.766 -0.116 RESID 155 (E): N 115.760 115.760 119.653 -3.893 RESID 155 (E): HA 4.080 4.080 4.128 -0.048 RESID 155 (E): CA 58.060 58.060 58.960 -0.900 RESID 155 (E): H 8.000 8.000 8.095 -0.095 RESID 156 (N): N 115.180 115.180 116.914 -1.734 RESID 156 (N): HA 4.610 4.610 4.170 0.441 RESID 156 (N): CA 54.340 54.340 53.187 1.153 RESID 156 (N): H 7.550 7.550 8.099 -0.549 RESID 157 (M): N 119.090 119.090 119.720 -0.630 RESID 157 (M): HA 3.640 3.640 3.733 -0.093 RESID 157 (M): CA 59.900 59.900 57.633 2.267 RESID 157 (M): H 7.550 7.550 6.963 0.587 RESID 158 (Y): N 114.330 114.330 114.524 -0.194 RESID 158 (Y): HA 4.190 4.190 4.285 -0.095 RESID 158 (Y): CA 59.150 59.150 58.736 0.414 RESID 158 (Y): H 7.580 7.580 7.364 0.216 RESID 159 (R): N 118.600 118.600 120.445 -1.845 RESID 159 (R): HA 4.050 4.050 3.852 0.198 RESID 159 (R): CA 56.310 56.310 57.388 -1.078 RESID 159 (R): H 7.540 7.540 6.713 0.827 RESID 160 (Y): N 119.820 119.820 113.818 6.002 RESID 160 (Y): HA 4.930 4.930 5.128 -0.198 RESID 160 (Y): CA 54.140 54.140 53.443 0.697 RESID 160 (Y): H 7.400 7.400 7.097 0.303 RESID 161 (P): HA 4.460 4.460 4.556 -0.096 RESID 161 (P): CA 63.580 63.580 62.723 0.857 RESID 162 (N): N 115.480 115.480 117.266 -1.786 RESID 162 (N): HA 4.670 4.670 4.833 -0.163 RESID 162 (N): CA 51.570 51.570 53.440 -1.870 RESID 162 (N): H 8.500 8.500 8.511 -0.011 RESID 163 (Q): N 112.870 112.870 119.457 -6.587 RESID 163 (Q): HA 4.530 4.530 4.347 0.183 RESID 163 (Q): CA 54.240 54.240 56.642 -2.401 RESID 163 (Q): H 7.300 7.300 7.845 -0.545 RESID 164 (V): N 112.970 112.970 112.099 0.871 RESID 164 (V): HA 4.920 4.920 4.479 0.441 RESID 164 (V): CA 58.770 58.770 60.155 -1.385 RESID 164 (V): H 8.610 8.610 7.840 0.770 RESID 165 (Y): N 121.190 121.190 118.443 2.747 RESID 165 (Y): HA 5.570 5.570 5.581 -0.011 RESID 165 (Y): CA 57.040 57.040 56.262 0.778 RESID 165 (Y): H 8.430 8.430 8.127 0.303 RESID 166 (Y): N 111.090 111.090 116.746 -5.656 RESID 166 (Y): HA 4.810 4.810 4.995 -0.185 RESID 166 (Y): CA 55.940 55.940 57.028 -1.088 RESID 166 (Y): H 8.550 8.550 8.609 -0.059 RESID 167 (R): N 121.560 121.560 119.705 1.855 RESID 167 (R): CA 54.440 54.440 52.939 1.501 RESID 167 (R): H 8.450 8.450 8.724 -0.274 RESID 168 (P): HA 4.560 4.560 4.290 0.270 RESID 168 (P): CA 63.550 63.550 62.416 1.134 RESID 169 (V): N 119.190 119.190 118.525 0.665 RESID 169 (V): HA 4.220 4.220 3.843 0.377 RESID 169 (V): CA 63.520 63.520 62.509 1.011 RESID 169 (V): H 8.580 8.580 7.892 0.688 RESID 170 (D): CA 54.400 54.400 52.595 1.805 RESID 171 (Q): N 115.590 115.590 120.344 -4.754 RESID 171 (Q): H 8.220 8.220 8.844 -0.624 RESID 174 (N): CA 52.380 52.380 53.530 -1.150 RESID 175 (Q): N 119.820 119.820 118.847 0.973 RESID 175 (Q): HA 2.980 2.980 3.747 -0.767 RESID 175 (Q): CA 59.070 59.070 59.037 0.033 RESID 175 (Q): H 8.620 8.620 8.505 0.115 RESID 176 (N): N 117.320 117.320 117.860 -0.540 RESID 176 (N): HA 4.230 4.230 4.088 0.142 RESID 176 (N): CA 56.490 56.490 55.981 0.509 RESID 176 (N): H 8.400 8.400 8.446 -0.046 RESID 177 (N): N 118.470 118.470 119.465 -0.995 RESID 177 (N): HA 4.560 4.560 4.457 0.103 RESID 177 (N): CA 56.160 56.160 56.327 -0.167 RESID 177 (N): H 8.590 8.590 8.050 0.540 RESID 178 (F): N 121.170 121.170 115.729 5.441 RESID 178 (F): HA 4.210 4.210 4.842 -0.632 RESID 178 (F): H 8.410 8.410 7.829 0.581 RESID 179 (V): N 120.330 120.330 120.056 0.274 RESID 179 (V): HA 3.430 3.430 3.263 0.167 RESID 179 (V): CA 67.690 67.690 65.249 2.441 RESID 179 (V): H 8.900 8.900 7.657 1.243 RESID 180 (H): N 116.640 116.640 119.410 -2.770 RESID 180 (H): HA 4.310 4.310 4.156 0.154 RESID 180 (H): CA 59.330 59.330 59.700 -0.370 RESID 180 (H): H 8.370 8.370 8.163 0.207 RESID 181 (D): N 118.490 118.490 118.988 -0.498 RESID 181 (D): HA 4.550 4.550 4.234 0.316 RESID 181 (D): CA 57.170 57.170 56.596 0.574 RESID 181 (D): H 7.480 7.480 8.311 -0.831 RESID 182 (C): N 119.320 119.320 120.302 -0.982 RESID 182 (C): HA 4.680 4.680 4.521 0.159 RESID 182 (C): CA 58.460 58.460 62.080 -3.620 RESID 182 (C): H 8.080 8.080 8.100 -0.020 RESID 183 (V): N 124.480 124.480 118.770 5.710 RESID 183 (V): HA 3.650 3.650 3.718 -0.068 RESID 183 (V): CA 66.410 66.410 65.574 0.836 RESID 183 (V): H 9.170 9.170 7.710 1.460 RESID 184 (N): N 116.530 116.530 118.600 -2.070 RESID 184 (N): HA 4.280 4.280 4.476 -0.196 RESID 184 (N): CA 56.650 56.650 56.355 0.295 RESID 184 (N): H 7.640 7.640 7.416 0.224 RESID 185 (I): N 117.850 117.850 118.980 -1.130 RESID 185 (I): HA 3.710 3.710 3.960 -0.250 RESID 185 (I): CA 62.260 62.260 62.792 -0.532 RESID 185 (I): H 8.630 8.630 8.147 0.483 RESID 186 (T): N 117.980 117.980 117.980 0.000 RESID 186 (T): HA 4.020 4.020 4.267 -0.247 RESID 186 (T): CA 68.820 68.820 67.291 1.529 RESID 186 (T): H 8.110 8.110 8.207 -0.097 RESID 187 (V): N 120.320 120.320 117.074 3.246 RESID 187 (V): HA 3.580 3.580 3.606 -0.026 RESID 187 (V): CA 67.780 67.780 66.144 1.636 RESID 187 (V): H 8.700 8.700 8.138 0.562 RESID 188 (K): N 120.350 120.350 119.048 1.302 RESID 188 (K): HA 4.010 4.010 4.145 -0.135 RESID 188 (K): CA 59.670 59.670 58.407 1.262 RESID 188 (K): H 7.790 7.790 7.528 0.262 RESID 189 (Q): N 115.390 115.390 116.469 -1.079 RESID 189 (Q): HA 3.990 3.990 4.197 -0.207 RESID 189 (Q): CA 57.150 57.150 57.462 -0.312 RESID 189 (Q): H 8.140 8.140 8.079 0.061 RESID 190 (H): N 116.800 116.800 115.521 1.279 RESID 190 (H): HA 4.560 4.560 4.535 0.025 RESID 190 (H): CA 58.100 58.100 58.876 -0.776 RESID 190 (H): H 7.800 7.800 8.027 -0.227 RESID 191 (T): N 110.420 110.420 106.198 4.222 RESID 191 (T): HA 4.360 4.360 4.700 -0.340 RESID 191 (T): CA 62.960 62.960 61.253 1.707 RESID 191 (T): H 7.910 7.910 7.697 0.213 RESID 198 (G): N 108.970 108.970 109.900 -0.930 RESID 198 (G): CA 45.600 45.600 46.330 -0.730 RESID 198 (G): H 8.150 8.150 8.063 0.087 RESID 199 (E): N 119.480 119.480 118.437 1.043 RESID 199 (E): HA 4.210 4.210 4.193 0.017 RESID 199 (E): CA 56.320 56.320 54.452 1.868 RESID 199 (E): H 8.000 8.000 8.262 -0.262 RESID 200 (N): N 118.430 118.430 121.981 -3.551 RESID 200 (N): HA 4.580 4.580 4.639 -0.059 RESID 200 (N): CA 53.260 53.260 53.167 0.093 RESID 200 (N): H 8.410 8.410 7.654 0.756 RESID 201 (F): N 120.550 120.550 117.477 3.073 RESID 201 (F): HA 5.160 5.160 4.704 0.456 RESID 201 (F): CA 57.010 57.010 56.338 0.672 RESID 201 (F): H 8.270 8.270 8.143 0.127 RESID 202 (T): N 115.550 115.550 116.671 -1.121 RESID 202 (T): HA 4.640 4.640 4.240 0.400 RESID 202 (T): CA 60.420 60.420 61.596 -1.176 RESID 202 (T): H 9.650 9.650 8.529 1.121 RESID 203 (E): N 119.810 119.810 125.062 -5.252 RESID 203 (E): HA 4.030 4.030 4.038 -0.008 RESID 203 (E): CA 60.000 60.000 59.675 0.325 RESID 203 (E): H 9.090 9.090 8.961 0.129 RESID 204 (T): N 116.250 116.250 113.966 2.284 RESID 204 (T): HA 3.780 3.780 4.047 -0.267 RESID 204 (T): CA 66.760 66.760 66.074 0.686 RESID 204 (T): H 7.940 7.940 7.637 0.303 RESID 205 (D): N 119.350 119.350 122.016 -2.666 RESID 205 (D): HA 4.530 4.530 4.451 0.079 RESID 205 (D): CA 58.190 58.190 57.303 0.887 RESID 205 (D): H 7.530 7.530 8.183 -0.653 RESID 206 (I): N 118.970 118.970 118.519 0.451 RESID 206 (I): HA 3.440 3.440 3.690 -0.250 RESID 206 (I): CA 64.700 64.700 64.005 0.695 RESID 206 (I): H 8.090 8.090 8.406 -0.316 RESID 207 (K): N 119.450 119.450 119.782 -0.332 RESID 207 (K): HA 4.040 4.040 4.019 0.021 RESID 207 (K): CA 59.270 59.270 59.353 -0.083 RESID 207 (K): H 7.730 7.730 7.439 0.291 RESID 208 (I): N 119.710 119.710 119.838 -0.128 RESID 208 (I): HA 3.590 3.590 3.681 -0.091 RESID 208 (I): CA 65.150 65.150 64.516 0.634 RESID 208 (I): H 7.950 7.950 7.234 0.716 RESID 209 (M): N 119.250 119.250 121.324 -2.074 RESID 209 (M): HA 3.450 3.450 3.710 -0.260 RESID 209 (M): CA 60.010 60.010 58.991 1.019 RESID 209 (M): H 8.860 8.860 8.594 0.266 RESID 210 (E): N 117.310 117.310 118.249 -0.939 RESID 210 (E): HA 3.610 3.610 3.836 -0.226 RESID 210 (E): CA 60.730 60.730 59.285 1.445 RESID 210 (E): H 8.530 8.530 8.141 0.389 RESID 211 (R): N 117.840 117.840 119.494 -1.654 RESID 211 (R): HA 4.150 4.150 4.105 0.045 RESID 211 (R): CA 58.550 58.550 59.067 -0.517 RESID 211 (R): H 7.190 7.190 7.406 -0.216 RESID 212 (V): N 120.270 120.270 119.857 0.413 RESID 212 (V): HA 3.470 3.470 3.699 -0.229 RESID 212 (V): CA 66.320 66.320 65.423 0.897 RESID 212 (V): H 8.290 8.290 8.026 0.264 RESID 213 (V): N 119.290 119.290 120.119 -0.829 RESID 213 (V): HA 3.620 3.620 3.597 0.023 RESID 213 (V): CA 66.230 66.230 66.575 -0.345 RESID 213 (V): H 9.090 9.090 7.888 1.202 RESID 214 (E): N 121.240 121.240 118.310 2.930 RESID 214 (E): HA 3.540 3.540 3.973 -0.433 RESID 214 (E): CA 61.010 61.010 58.915 2.095 RESID 214 (E): H 8.060 8.060 7.875 0.185 RESID 215 (Q): N 114.670 114.670 118.429 -3.759 RESID 215 (Q): HA 3.940 3.940 4.046 -0.106 RESID 215 (Q): CA 58.590 58.590 57.798 0.792 RESID 215 (Q): H 7.110 7.110 8.171 -1.061 RESID 216 (M): N 119.420 119.420 119.179 0.241 RESID 216 (M): HA 4.120 4.120 4.219 -0.099 RESID 216 (M): CA 59.800 59.800 56.989 2.811 RESID 216 (M): H 7.930 7.930 7.933 -0.003 RESID 217 (C): N 119.180 119.180 117.623 1.557 RESID 217 (C): HA 4.360 4.360 4.101 0.259 RESID 217 (C): CA 59.830 59.830 61.961 -2.131 RESID 217 (C): H 9.290 9.290 7.526 1.764 RESID 218 (I): N 123.830 123.830 120.135 3.695 RESID 218 (I): HA 3.480 3.480 3.901 -0.421 RESID 218 (I): CA 66.760 66.760 64.486 2.274 RESID 218 (I): H 8.290 8.290 7.618 0.672 RESID 219 (T): N 118.510 118.510 114.808 3.702 RESID 219 (T): HA 3.880 3.880 3.947 -0.067 RESID 219 (T): CA 67.270 67.270 66.183 1.087 RESID 219 (T): H 8.040 8.040 8.084 -0.044 RESID 220 (Q): N 122.470 122.470 118.154 4.316 RESID 220 (Q): HA 3.620 3.620 4.229 -0.609 RESID 220 (Q): CA 58.570 58.570 57.540 1.030 RESID 220 (Q): H 8.800 8.800 7.663 1.137 RESID 221 (Y): N 120.710 120.710 122.172 -1.462 RESID 221 (Y): HA 2.880 2.880 4.169 -1.289 RESID 221 (Y): CA 62.150 62.150 61.465 0.685 RESID 221 (Y): H 8.580 8.580 8.464 0.116 RESID 222 (Q): N 119.940 119.940 116.647 3.293 RESID 222 (Q): HA 3.700 3.700 3.708 -0.008 RESID 222 (Q): CA 59.080 59.080 59.505 -0.425 RESID 222 (Q): H 8.190 8.190 8.367 -0.177 RESID 223 (R): N 119.010 119.010 119.913 -0.903 RESID 223 (R): HA 3.950 3.950 4.046 -0.096 RESID 223 (R): CA 59.290 59.290 59.186 0.104 RESID 223 (R): H 8.040 8.040 7.597 0.443 RESID 224 (E): N 117.730 117.730 118.790 -1.060 RESID 224 (E): HA 4.000 4.000 4.025 -0.025 RESID 224 (E): CA 57.720 57.720 58.899 -1.179 RESID 224 (E): H 8.300 8.300 8.505 -0.205 RESID 225 (S): N 115.010 115.010 116.158 -1.148 RESID 225 (S): HA 3.940 3.940 3.957 -0.017 RESID 225 (S): CA 61.080 61.080 61.260 -0.180 RESID 225 (S): H 8.300 8.300 7.995 0.305 RESID 226 (Q): N 120.360 120.360 120.874 -0.514 RESID 226 (Q): HA 4.120 4.120 4.240 -0.120 RESID 226 (Q): CA 57.900 57.900 58.644 -0.744 RESID 226 (Q): H 7.610 7.610 7.451 0.159 RESID 227 (A): N 120.990 120.990 120.988 0.002 RESID 227 (A): HA 4.140 4.140 4.242 -0.102 RESID 227 (A): CA 53.870 53.870 54.074 -0.204 RESID 227 (A): H 7.590 7.590 7.862 -0.272 RESID 228 (Y): N 118.640 118.640 118.970 -0.330 RESID 228 (Y): HA 4.210 4.210 4.158 0.052 RESID 228 (Y): CA 59.880 59.880 60.806 -0.926 RESID 228 (Y): H 7.910 7.910 7.592 0.318 RESID 229 (Y): N 118.590 118.590 115.115 3.475 RESID 229 (Y): HA 4.340 4.340 3.975 0.365 RESID 229 (Y): CA 59.080 59.080 61.021 -1.941 RESID 229 (Y): H 7.860 7.860 7.810 0.050 RESID 230 (Q): N 119.830 119.830 117.948 1.882 RESID 230 (Q): HA 4.210 4.210 4.455 -0.245 RESID 230 (Q): CA 56.230 56.230 55.150 1.080 RESID 230 (Q): H 7.910 7.910 7.859 0.051 RESID 231 (R): N 120.870 120.870 123.617 -2.747 RESID 231 (R): HA 4.220 4.220 4.354 -0.134 RESID 231 (R): CA 56.720 56.720 55.925 0.795 RESID 231 (R): H 7.970 7.970 8.583 -0.613 RESID 232 (G): N 109.490 109.490 109.266 0.224 RESID 232 (G): CA 45.090 45.090 44.913 0.177 RESID 233 (A): N 124.100 124.100 122.729 1.371 RESID 233 (A): HA 4.340 4.340 4.594 -0.254 RESID 233 (A): CA 52.330 52.330 51.652 0.678 RESID 233 (A): H 8.070 8.070 7.833 0.237 N HA C CA CB H RESID 94 (L): -1.226 -0.462 ----- 0.021 ----- -0.198 RESID 95 (V): 2.097 -0.353 ----- 0.933 ----- -0.013 RESID 96 (P): ----- -0.165 ----- 0.059 ----- ----- RESID 97 (R): 0.370 -0.310 ----- 0.597 ----- 0.180 RESID 98 (G): -0.676 ----- ----- -0.283 ----- -0.225 RESID 99 (S): -2.784 -0.201 ----- 0.686 ----- -0.080 RESID 100 (H): -4.770 0.145 ----- -0.444 ----- 0.163 RESID 101 (M): -5.687 -0.021 ----- 1.989 ----- 0.374 RESID 102 (S): -3.054 -0.102 ----- 0.239 ----- 0.116 RESID 103 (N): 0.646 0.024 ----- -0.135 ----- -0.083 RESID 104 (K): 2.064 0.031 ----- -1.265 ----- -0.383 RESID 105 (P): ----- -0.283 ----- 0.058 ----- ----- RESID 106 (S): 1.597 -0.355 ----- 0.818 ----- -0.004 RESID 107 (K): 2.612 -0.006 ----- -0.477 ----- -0.003 RESID 108 (P): ----- -0.008 ----- 0.189 ----- ----- RESID 109 (K): -4.663 0.155 ----- 0.071 ----- -0.032 RESID 110 (T): 1.447 -0.134 ----- -0.536 ----- -0.017 RESID 111 (N): -4.558 -0.221 ----- -0.304 ----- -0.043 RESID 112 (M): -1.588 -0.046 ----- 0.288 ----- -0.078 RESID 113 (K): -2.282 -0.221 ----- 0.359 ----- 0.034 RESID 114 (H): -0.381 -0.142 ----- -0.203 ----- 0.073 RESID 115 (V): 3.939 -0.453 ----- 0.615 ----- -0.388 RESID 116 (A): 1.524 -0.387 ----- 0.568 ----- 0.213 RESID 117 (G): 1.339 ----- ----- -0.078 ----- -0.009 RESID 118 (A): 1.858 -0.606 ----- 0.378 ----- -0.106 RESID 119 (A): -0.854 -0.243 ----- 0.546 ----- -0.051 RESID 120 (A): -0.001 -0.585 ----- -0.939 ----- -1.446 RESID 121 (A): -1.720 -0.972 ----- 0.494 ----- -0.824 RESID 122 (G): 0.666 ----- ----- -0.327 ----- -1.396 RESID 123 (A): 0.843 -0.183 ----- 0.048 ----- -0.054 RESID 124 (V): -4.285 -0.430 ----- 0.619 ----- -0.060 RESID 125 (V): -1.283 -0.363 ----- 0.440 ----- -0.195 RESID 126 (G): 1.070 ----- ----- -0.011 ----- -0.036 RESID 127 (G): -0.250 ----- ----- 0.538 ----- 0.315 RESID 128 (L): 0.465 -0.225 ----- -0.012 ----- 0.171 RESID 129 (G): 2.419 ----- ----- 1.888 ----- 0.535 RESID 130 (G): -0.166 ----- ----- 0.165 ----- 0.918 RESID 131 (Y): -2.853 -0.272 ----- 2.518 ----- -0.127 RESID 132 (M): -2.580 0.168 ----- -2.251 ----- 0.375 RESID 133 (L): -2.639 -0.157 ----- -0.206 ----- -0.052 RESID 134 (G): 1.580 ----- ----- -0.681 ----- 1.006 RESID 135 (S): -0.267 -0.088 ----- 1.547 ----- 0.175 RESID 136 (V): 1.082 -0.201 ----- 0.826 ----- 0.252 RESID 137 (M): 1.351 -0.089 ----- -1.163 ----- 0.682 RESID 138 (S): 0.706 -0.338 ----- 0.272 ----- -0.242 RESID 139 (R): 3.502 -0.396 ----- 1.327 ----- 0.788 RESID 140 (P): ----- -0.207 ----- -0.641 ----- ----- RESID 141 (L): 6.253 0.006 ----- -0.306 ----- 0.488 RESID 142 (I): 3.080 -0.201 ----- -0.814 ----- -0.277 RESID 143 (H): -4.646 0.313 ----- -1.137 ----- -0.091 RESID 144 (F): -0.736 -0.177 ----- 2.033 ----- 1.985 RESID 145 (G): 3.700 ----- ----- 0.573 ----- 0.825 RESID 146 (N): -4.763 -0.167 ----- 0.692 ----- -0.689 RESID 147 (D): 3.315 -0.339 ----- 1.558 ----- 0.185 RESID 148 (Y): -1.531 -0.178 ----- 0.196 ----- 0.152 RESID 149 (E): 2.339 -0.301 ----- -0.100 ----- -0.459 RESID 150 (D): -0.776 -0.195 ----- 1.177 ----- -0.196 RESID 151 (R): 0.189 -0.153 ----- 1.202 ----- 0.047 RESID 152 (Y): 0.040 -0.102 ----- -0.531 ----- 0.066 RESID 153 (Y): -0.871 -0.271 ----- -0.277 ----- 0.855 RESID 154 (R): -0.380 -0.230 ----- 0.771 ----- -0.116 RESID 155 (E): -3.893 -0.048 ----- -0.900 ----- -0.095 RESID 156 (N): -1.734 0.441 ----- 1.153 ----- -0.549 RESID 157 (M): -0.630 -0.093 ----- 2.267 ----- 0.587 RESID 158 (Y): -0.194 -0.095 ----- 0.414 ----- 0.216 RESID 159 (R): -1.845 0.198 ----- -1.078 ----- 0.827 RESID 160 (Y): 6.002 -0.198 ----- 0.697 ----- 0.303 RESID 161 (P): ----- -0.096 ----- 0.857 ----- ----- RESID 162 (N): -1.786 -0.163 ----- -1.870 ----- -0.011 RESID 163 (Q): -6.587 0.183 ----- -2.401 ----- -0.545 RESID 164 (V): 0.871 0.441 ----- -1.385 ----- 0.770 RESID 165 (Y): 2.747 -0.011 ----- 0.778 ----- 0.303 RESID 166 (Y): -5.656 -0.185 ----- -1.088 ----- -0.059 RESID 167 (R): 1.855 ----- ----- 1.501 ----- -0.274 RESID 168 (P): ----- 0.270 ----- 1.134 ----- ----- RESID 169 (V): 0.665 0.377 ----- 1.011 ----- 0.688 RESID 170 (D): ----- ----- ----- 1.805 ----- ----- RESID 171 (Q): -4.754 ----- ----- ----- ----- -0.624 RESID 174 (N): ----- ----- ----- -1.150 ----- ----- RESID 175 (Q): 0.973 -0.767 ----- 0.033 ----- 0.115 RESID 176 (N): -0.540 0.142 ----- 0.509 ----- -0.046 RESID 177 (N): -0.995 0.103 ----- -0.167 ----- 0.540 RESID 178 (F): 5.441 -0.632 ----- ----- ----- 0.581 RESID 179 (V): 0.274 0.167 ----- 2.441 ----- 1.243 RESID 180 (H): -2.770 0.154 ----- -0.370 ----- 0.207 RESID 181 (D): -0.498 0.316 ----- 0.574 ----- -0.831 RESID 182 (C): -0.982 0.159 ----- -3.620 ----- -0.020 RESID 183 (V): 5.710 -0.068 ----- 0.836 ----- 1.460 RESID 184 (N): -2.070 -0.196 ----- 0.295 ----- 0.224 RESID 185 (I): -1.130 -0.250 ----- -0.532 ----- 0.483 RESID 186 (T): 0.000 -0.247 ----- 1.529 ----- -0.097 RESID 187 (V): 3.246 -0.026 ----- 1.636 ----- 0.562 RESID 188 (K): 1.302 -0.135 ----- 1.262 ----- 0.262 RESID 189 (Q): -1.079 -0.207 ----- -0.312 ----- 0.061 RESID 190 (H): 1.279 0.025 ----- -0.776 ----- -0.227 RESID 191 (T): 4.222 -0.340 ----- 1.707 ----- 0.213 RESID 198 (G): -0.930 ----- ----- -0.730 ----- 0.087 RESID 199 (E): 1.043 0.017 ----- 1.868 ----- -0.262 RESID 200 (N): -3.551 -0.059 ----- 0.093 ----- 0.756 RESID 201 (F): 3.073 0.456 ----- 0.672 ----- 0.127 RESID 202 (T): -1.121 0.400 ----- -1.176 ----- 1.121 RESID 203 (E): -5.252 -0.008 ----- 0.325 ----- 0.129 RESID 204 (T): 2.284 -0.267 ----- 0.686 ----- 0.303 RESID 205 (D): -2.666 0.079 ----- 0.887 ----- -0.653 RESID 206 (I): 0.451 -0.250 ----- 0.695 ----- -0.316 RESID 207 (K): -0.332 0.021 ----- -0.083 ----- 0.291 RESID 208 (I): -0.128 -0.091 ----- 0.634 ----- 0.716 RESID 209 (M): -2.074 -0.260 ----- 1.019 ----- 0.266 RESID 210 (E): -0.939 -0.226 ----- 1.445 ----- 0.389 RESID 211 (R): -1.654 0.045 ----- -0.517 ----- -0.216 RESID 212 (V): 0.413 -0.229 ----- 0.897 ----- 0.264 RESID 213 (V): -0.829 0.023 ----- -0.345 ----- 1.202 RESID 214 (E): 2.930 -0.433 ----- 2.095 ----- 0.185 RESID 215 (Q): -3.759 -0.106 ----- 0.792 ----- -1.061 RESID 216 (M): 0.241 -0.099 ----- 2.811 ----- -0.003 RESID 217 (C): 1.557 0.259 ----- -2.131 ----- 1.764 RESID 218 (I): 3.695 -0.421 ----- 2.274 ----- 0.672 RESID 219 (T): 3.702 -0.067 ----- 1.087 ----- -0.044 RESID 220 (Q): 4.316 -0.609 ----- 1.030 ----- 1.137 RESID 221 (Y): -1.462 -1.289 ----- 0.685 ----- 0.116 RESID 222 (Q): 3.293 -0.008 ----- -0.425 ----- -0.177 RESID 223 (R): -0.903 -0.096 ----- 0.104 ----- 0.443 RESID 224 (E): -1.060 -0.025 ----- -1.179 ----- -0.205 RESID 225 (S): -1.148 -0.017 ----- -0.180 ----- 0.305 RESID 226 (Q): -0.514 -0.120 ----- -0.744 ----- 0.159 RESID 227 (A): 0.002 -0.102 ----- -0.204 ----- -0.272 RESID 228 (Y): -0.330 0.052 ----- -0.926 ----- 0.318 RESID 229 (Y): 3.475 0.365 ----- -1.941 ----- 0.050 RESID 230 (Q): 1.882 -0.245 ----- 1.080 ----- 0.051 RESID 231 (R): -2.747 -0.134 ----- 0.795 ----- -0.613 RESID 232 (G): 0.224 ----- ----- 0.177 ----- ----- RESID 233 (A): 1.371 -0.254 ----- 0.678 ----- 0.237 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 125 Average Difference: 0.098 +/- 2.605 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 141 Average Difference: 0.107 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 131 Average Difference: -0.255 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 125 Average Difference: -0.134 +/- 0.528 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 111.573 -0.983 RESID 93 (G): CA 45.090 45.090 44.773 0.317 RESID 93 (G): H 8.400 8.400 8.195 0.205 RESID 94 (L): N 121.830 121.830 122.121 -0.291 RESID 94 (L): HA 4.350 4.350 4.625 -0.275 RESID 94 (L): CA 54.930 54.930 54.637 0.293 RESID 94 (L): H 8.090 8.090 8.441 -0.351 RESID 95 (V): N 123.650 123.650 124.484 -0.834 RESID 95 (V): HA 4.390 4.390 4.505 -0.115 RESID 95 (V): CA 59.790 59.790 59.856 -0.066 RESID 95 (V): H 8.190 8.190 8.395 -0.205 RESID 96 (P): HA 4.400 4.400 4.846 -0.446 RESID 96 (P): CA 63.090 63.090 62.985 0.105 RESID 97 (R): N 122.070 122.070 117.706 4.364 RESID 97 (R): HA 4.300 4.300 4.863 -0.563 RESID 97 (R): CA 56.330 56.330 55.197 1.133 RESID 97 (R): H 8.480 8.480 8.839 -0.359 RESID 98 (G): N 110.220 110.220 111.640 -1.420 RESID 98 (G): CA 45.110 45.110 44.733 0.377 RESID 98 (G): H 8.450 8.450 8.666 -0.216 RESID 99 (S): N 115.430 115.430 116.859 -1.429 RESID 99 (S): HA 4.410 4.410 4.432 -0.022 RESID 99 (S): CA 58.260 58.260 58.701 -0.441 RESID 99 (S): H 8.210 8.210 8.260 -0.050 RESID 100 (H): N 120.530 120.530 125.547 -5.017 RESID 100 (H): HA 4.710 4.710 4.707 0.003 RESID 100 (H): CA 55.450 55.450 55.476 -0.026 RESID 100 (H): H 8.580 8.580 8.695 -0.115 RESID 101 (M): N 121.880 121.880 125.187 -3.307 RESID 101 (M): HA 4.470 4.470 4.622 -0.152 RESID 101 (M): CA 55.420 55.420 54.535 0.885 RESID 101 (M): H 8.360 8.360 7.921 0.439 RESID 102 (S): N 117.310 117.310 120.311 -3.001 RESID 102 (S): HA 4.440 4.440 4.447 -0.007 RESID 102 (S): CA 58.130 58.130 58.056 0.074 RESID 102 (S): H 8.420 8.420 8.631 -0.211 RESID 103 (N): N 121.190 121.190 125.820 -4.630 RESID 103 (N): HA 4.720 4.720 4.857 -0.137 RESID 103 (N): CA 52.960 52.960 52.839 0.121 RESID 103 (N): H 8.460 8.460 8.563 -0.103 RESID 104 (K): N 122.860 122.860 119.351 3.509 RESID 104 (K): HA 4.590 4.590 4.664 -0.074 RESID 104 (K): CA 54.130 54.130 54.379 -0.249 RESID 104 (K): H 8.270 8.270 8.393 -0.123 RESID 105 (P): HA 4.450 4.450 4.420 0.030 RESID 105 (P): CA 63.070 63.070 62.744 0.326 RESID 106 (S): N 117.030 117.030 114.887 2.143 RESID 106 (S): HA 4.430 4.430 4.183 0.247 RESID 106 (S): CA 58.040 58.040 58.431 -0.391 RESID 106 (S): H 8.460 8.460 8.486 -0.026 RESID 107 (K): N 124.250 124.250 121.467 2.783 RESID 107 (K): HA 4.620 4.620 4.348 0.272 RESID 107 (K): CA 54.150 54.150 55.381 -1.231 RESID 107 (K): H 8.350 8.350 8.024 0.326 RESID 108 (P): HA 4.410 4.410 4.406 0.004 RESID 108 (P): CA 63.010 63.010 63.125 -0.115 RESID 109 (K): N 122.100 122.100 125.959 -3.859 RESID 109 (K): HA 4.330 4.330 4.583 -0.253 RESID 109 (K): CA 56.320 56.320 55.550 0.770 RESID 109 (K): H 8.520 8.520 8.067 0.453 RESID 110 (T): N 115.400 115.400 119.895 -4.495 RESID 110 (T): HA 4.320 4.320 4.566 -0.246 RESID 110 (T): CA 61.600 61.600 61.852 -0.252 RESID 110 (T): H 8.140 8.140 8.430 -0.290 RESID 111 (N): N 121.410 121.410 124.648 -3.238 RESID 111 (N): HA 4.720 4.720 4.726 -0.006 RESID 111 (N): CA 53.030 53.030 53.236 -0.206 RESID 111 (N): H 8.540 8.540 8.591 -0.051 RESID 112 (M): N 121.350 121.350 119.696 1.654 RESID 112 (M): HA 4.430 4.430 4.082 0.348 RESID 112 (M): CA 55.380 55.380 55.918 -0.538 RESID 112 (M): H 8.350 8.350 8.150 0.200 RESID 113 (K): N 122.440 122.440 119.720 2.720 RESID 113 (K): HA 4.240 4.240 4.201 0.039 RESID 113 (K): CA 56.310 56.310 56.415 -0.105 RESID 113 (K): H 8.300 8.300 7.785 0.515 RESID 114 (H): N 120.690 120.690 122.382 -1.692 RESID 114 (H): HA 4.680 4.680 4.734 -0.054 RESID 114 (H): CA 55.240 55.240 55.530 -0.290 RESID 114 (H): H 8.500 8.500 8.497 0.003 RESID 115 (V): N 122.760 122.760 123.712 -0.952 RESID 115 (V): HA 4.080 4.080 4.194 -0.114 RESID 115 (V): CA 61.950 61.950 62.146 -0.196 RESID 115 (V): H 8.180 8.180 8.477 -0.297 RESID 116 (A): N 128.280 128.280 128.209 0.071 RESID 116 (A): HA 4.290 4.290 4.546 -0.256 RESID 116 (A): CA 52.530 52.530 51.590 0.940 RESID 116 (A): H 8.460 8.460 8.244 0.216 RESID 117 (G): N 108.690 108.690 108.622 0.068 RESID 117 (G): CA 45.040 45.040 44.622 0.418 RESID 117 (G): H 8.370 8.370 8.475 -0.105 RESID 118 (A): N 123.840 123.840 124.601 -0.761 RESID 118 (A): HA 4.280 4.280 4.574 -0.294 RESID 118 (A): CA 52.410 52.410 51.456 0.954 RESID 118 (A): H 8.140 8.140 8.309 -0.169 RESID 119 (A): N 123.300 123.300 123.889 -0.589 RESID 119 (A): HA 4.260 4.260 4.674 -0.414 RESID 119 (A): CA 52.320 52.320 51.886 0.434 RESID 119 (A): H 8.290 8.290 8.502 -0.212 RESID 120 (A): N 123.370 123.370 123.176 0.194 RESID 120 (A): HA 4.250 4.250 4.694 -0.444 RESID 120 (A): CA 52.290 52.290 52.101 0.189 RESID 120 (A): H 8.210 8.210 8.374 -0.164 RESID 121 (A): N 123.340 123.340 123.259 0.081 RESID 121 (A): HA 4.280 4.280 5.273 -0.993 RESID 121 (A): CA 52.600 52.600 52.104 0.496 RESID 121 (A): H 8.240 8.240 10.188 -1.948 RESID 122 (G): N 107.920 107.920 107.961 -0.041 RESID 122 (G): CA 45.040 45.040 45.034 0.006 RESID 122 (G): H 8.270 8.270 10.157 -1.887 RESID 123 (A): N 123.510 123.510 122.510 1.000 RESID 123 (A): HA 4.340 4.340 4.506 -0.166 RESID 123 (A): CA 52.230 52.230 52.212 0.018 RESID 123 (A): H 8.060 8.060 8.150 -0.090 RESID 124 (V): N 119.700 119.700 123.751 -4.051 RESID 124 (V): HA 4.100 4.100 4.580 -0.480 RESID 124 (V): CA 62.240 62.240 61.651 0.589 RESID 124 (V): H 8.130 8.130 8.194 -0.064 RESID 125 (V): N 124.750 124.750 125.790 -1.040 RESID 125 (V): HA 4.080 4.080 4.099 -0.019 RESID 125 (V): CA 62.520 62.520 62.745 -0.225 RESID 125 (V): H 8.260 8.260 8.367 -0.107 RESID 126 (G): N 113.270 113.270 112.994 0.276 RESID 126 (G): CA 45.240 45.240 45.030 0.210 RESID 126 (G): H 8.550 8.550 8.689 -0.139 RESID 127 (G): N 108.440 108.440 107.655 0.785 RESID 127 (G): CA 45.260 45.260 44.490 0.770 RESID 127 (G): H 8.260 8.260 8.176 0.084 RESID 128 (L): N 121.690 121.690 122.590 -0.900 RESID 128 (L): HA 4.350 4.350 4.201 0.149 RESID 128 (L): CA 54.850 54.850 55.285 -0.435 RESID 128 (L): H 8.200 8.200 8.230 -0.030 RESID 129 (G): N 109.760 109.760 103.317 6.443 RESID 129 (G): CA 46.130 46.130 43.750 2.380 RESID 129 (G): H 8.510 8.510 7.737 0.773 RESID 130 (G): N 109.030 109.030 107.687 1.343 RESID 130 (G): CA 45.090 45.090 44.449 0.641 RESID 130 (G): H 8.330 8.330 7.543 0.787 RESID 131 (Y): N 117.720 117.720 118.798 -1.078 RESID 131 (Y): HA 4.450 4.450 4.678 -0.228 RESID 131 (Y): CA 58.020 58.020 55.483 2.537 RESID 131 (Y): H 7.750 7.750 7.673 0.077 RESID 132 (M): N 121.170 121.170 123.891 -2.721 RESID 132 (M): HA 4.520 4.520 4.331 0.189 RESID 132 (M): CA 53.620 53.620 55.511 -1.891 RESID 132 (M): H 9.070 9.070 8.843 0.227 RESID 133 (L): N 121.230 121.230 123.556 -2.326 RESID 133 (L): HA 4.500 4.500 4.577 -0.077 RESID 133 (L): CA 53.250 53.250 53.945 -0.695 RESID 133 (L): H 8.060 8.060 8.196 -0.136 RESID 134 (G): N 114.860 114.860 113.495 1.365 RESID 134 (G): CA 44.810 44.810 45.028 -0.218 RESID 134 (G): H 9.350 9.350 8.851 0.499 RESID 135 (S): N 113.130 113.130 113.549 -0.419 RESID 135 (S): HA 4.440 4.440 4.821 -0.381 RESID 135 (S): CA 58.390 58.390 58.068 0.322 RESID 135 (S): H 8.290 8.290 8.527 -0.237 RESID 136 (V): N 121.920 121.920 121.143 0.777 RESID 136 (V): HA 4.040 4.040 4.338 -0.298 RESID 136 (V): CA 64.070 64.070 62.373 1.698 RESID 136 (V): H 8.460 8.460 8.239 0.221 RESID 137 (M): N 126.160 126.160 127.280 -1.120 RESID 137 (M): HA 4.780 4.780 4.731 0.049 RESID 137 (M): CA 53.730 53.730 55.978 -2.248 RESID 137 (M): H 8.860 8.860 8.514 0.346 RESID 138 (S): N 116.210 116.210 116.292 -0.082 RESID 138 (S): HA 4.310 4.310 4.217 0.093 RESID 138 (S): CA 58.660 58.660 59.608 -0.948 RESID 138 (S): H 8.400 8.400 8.467 -0.067 RESID 139 (R): N 126.130 126.130 120.491 5.639 RESID 139 (R): HA 4.400 4.400 4.700 -0.300 RESID 139 (R): CA 54.970 54.970 53.748 1.222 RESID 139 (R): H 8.620 8.620 7.816 0.804 RESID 140 (P): HA 4.360 4.360 4.622 -0.262 RESID 140 (P): CA 62.440 62.440 63.075 -0.635 RESID 141 (L): N 125.170 125.170 119.221 5.949 RESID 141 (L): HA 4.550 4.550 4.785 -0.235 RESID 141 (L): CA 54.310 54.310 54.512 -0.202 RESID 141 (L): H 8.680 8.680 8.334 0.346 RESID 142 (I): N 122.270 122.270 119.476 2.794 RESID 142 (I): HA 3.920 3.920 4.212 -0.292 RESID 142 (I): CA 59.500 59.500 59.952 -0.452 RESID 142 (I): H 6.950 6.950 7.449 -0.499 RESID 143 (H): N 121.930 121.930 126.706 -4.776 RESID 143 (H): HA 4.920 4.920 4.794 0.126 RESID 143 (H): CA 54.050 54.050 55.374 -1.324 RESID 143 (H): H 8.300 8.300 8.393 -0.093 RESID 144 (F): N 125.280 125.280 125.883 -0.603 RESID 144 (F): HA 4.200 4.200 4.465 -0.265 RESID 144 (F): CA 59.880 59.880 58.556 1.324 RESID 144 (F): H 10.290 10.290 8.890 1.400 RESID 145 (G): N 108.730 108.730 105.483 3.247 RESID 145 (G): CA 45.640 45.640 45.270 0.369 RESID 145 (G): H 9.010 9.010 8.763 0.247 RESID 146 (N): N 114.440 114.440 118.881 -4.441 RESID 146 (N): HA 4.840 4.840 4.920 -0.080 RESID 146 (N): CA 52.550 52.550 52.371 0.179 RESID 146 (N): H 7.260 7.260 8.139 -0.879 RESID 147 (D): N 123.420 123.420 120.765 2.655 RESID 147 (D): HA 4.410 4.410 4.632 -0.222 RESID 147 (D): CA 57.780 57.780 57.008 0.772 RESID 147 (D): H 8.960 8.960 8.627 0.333 RESID 148 (Y): N 120.140 120.140 121.901 -1.761 RESID 148 (Y): HA 4.200 4.200 4.339 -0.139 RESID 148 (Y): CA 61.690 61.690 61.601 0.089 RESID 148 (Y): H 8.370 8.370 8.252 0.117 RESID 149 (E): N 119.660 119.660 118.208 1.452 RESID 149 (E): HA 3.530 3.530 3.948 -0.418 RESID 149 (E): CA 59.790 59.790 59.862 -0.072 RESID 149 (E): H 8.310 8.310 8.971 -0.661 RESID 150 (D): N 118.270 118.270 119.212 -0.942 RESID 150 (D): HA 4.680 4.680 4.142 0.538 RESID 150 (D): CA 58.530 58.530 56.623 1.907 RESID 150 (D): H 7.990 7.990 8.087 -0.097 RESID 151 (R): N 120.120 120.120 120.168 -0.048 RESID 151 (R): HA 3.980 3.980 3.877 0.103 RESID 151 (R): CA 59.400 59.400 59.421 -0.021 RESID 151 (R): H 8.080 8.080 8.074 0.006 RESID 152 (Y): N 121.190 121.190 119.721 1.469 RESID 152 (Y): HA 3.840 3.840 3.981 -0.141 RESID 152 (Y): CA 61.980 61.980 61.933 0.047 RESID 152 (Y): H 8.440 8.440 8.357 0.083 RESID 153 (Y): N 119.240 119.240 120.942 -1.702 RESID 153 (Y): HA 4.270 4.270 4.391 -0.121 RESID 153 (Y): CA 61.330 61.330 60.626 0.704 RESID 153 (Y): H 8.800 8.800 7.602 1.198 RESID 154 (R): N 116.780 116.780 116.218 0.562 RESID 154 (R): HA 3.670 3.670 3.623 0.047 RESID 154 (R): CA 59.750 59.750 58.772 0.978 RESID 154 (R): H 7.650 7.650 7.850 -0.200 RESID 155 (E): N 115.760 115.760 119.261 -3.501 RESID 155 (E): HA 4.080 4.080 3.965 0.115 RESID 155 (E): CA 58.060 58.060 58.868 -0.808 RESID 155 (E): H 8.000 8.000 7.987 0.013 RESID 156 (N): N 115.180 115.180 117.319 -2.139 RESID 156 (N): HA 4.610 4.610 4.768 -0.158 RESID 156 (N): CA 54.340 54.340 53.809 0.531 RESID 156 (N): H 7.550 7.550 8.437 -0.887 RESID 157 (M): N 119.090 119.090 119.868 -0.778 RESID 157 (M): HA 3.640 3.640 3.791 -0.151 RESID 157 (M): CA 59.900 59.900 58.498 1.402 RESID 157 (M): H 7.550 7.550 7.278 0.272 RESID 158 (Y): N 114.330 114.330 113.867 0.463 RESID 158 (Y): HA 4.190 4.190 4.317 -0.127 RESID 158 (Y): CA 59.150 59.150 57.310 1.840 RESID 158 (Y): H 7.580 7.580 7.872 -0.292 RESID 159 (R): N 118.600 118.600 120.287 -1.687 RESID 159 (R): HA 4.050 4.050 3.728 0.322 RESID 159 (R): CA 56.310 56.310 56.987 -0.677 RESID 159 (R): H 7.540 7.540 7.278 0.262 RESID 160 (Y): N 119.820 119.820 115.913 3.907 RESID 160 (Y): HA 4.930 4.930 5.167 -0.237 RESID 160 (Y): CA 54.140 54.140 53.984 0.156 RESID 160 (Y): H 7.400 7.400 6.995 0.405 RESID 161 (P): HA 4.460 4.460 4.549 -0.089 RESID 161 (P): CA 63.580 63.580 62.693 0.888 RESID 162 (N): N 115.480 115.480 116.634 -1.154 RESID 162 (N): HA 4.670 4.670 4.848 -0.178 RESID 162 (N): CA 51.570 51.570 53.187 -1.617 RESID 162 (N): H 8.500 8.500 8.581 -0.081 RESID 163 (Q): N 112.870 112.870 119.564 -6.694 RESID 163 (Q): HA 4.530 4.530 4.285 0.245 RESID 163 (Q): CA 54.240 54.240 56.055 -1.815 RESID 163 (Q): H 7.300 7.300 8.097 -0.797 RESID 164 (V): N 112.970 112.970 119.365 -6.395 RESID 164 (V): HA 4.920 4.920 4.348 0.572 RESID 164 (V): CA 58.770 58.770 60.414 -1.644 RESID 164 (V): H 8.610 8.610 8.164 0.446 RESID 165 (Y): N 121.190 121.190 123.030 -1.840 RESID 165 (Y): HA 5.570 5.570 4.748 0.822 RESID 165 (Y): CA 57.040 57.040 58.037 -0.997 RESID 165 (Y): H 8.430 8.430 8.558 -0.128 RESID 166 (Y): N 111.090 111.090 118.068 -6.978 RESID 166 (Y): HA 4.810 4.810 4.947 -0.137 RESID 166 (Y): CA 55.940 55.940 56.815 -0.875 RESID 166 (Y): H 8.550 8.550 8.554 -0.004 RESID 167 (R): N 121.560 121.560 119.700 1.860 RESID 167 (R): CA 54.440 54.440 52.801 1.639 RESID 167 (R): H 8.450 8.450 8.659 -0.209 RESID 168 (P): HA 4.560 4.560 4.456 0.104 RESID 168 (P): CA 63.550 63.550 62.216 1.334 RESID 169 (V): N 119.190 119.190 123.233 -4.043 RESID 169 (V): HA 4.220 4.220 3.623 0.597 RESID 169 (V): CA 63.520 63.520 63.519 0.001 RESID 169 (V): H 8.580 8.580 8.076 0.504 RESID 170 (D): CA 54.400 54.400 52.612 1.788 RESID 171 (Q): N 115.590 115.590 118.321 -2.731 RESID 171 (Q): H 8.220 8.220 8.624 -0.404 RESID 174 (N): CA 52.380 52.380 53.186 -0.806 RESID 175 (Q): N 119.820 119.820 119.166 0.654 RESID 175 (Q): HA 2.980 2.980 4.048 -1.068 RESID 175 (Q): CA 59.070 59.070 58.864 0.207 RESID 175 (Q): H 8.620 8.620 8.487 0.133 RESID 176 (N): N 117.320 117.320 118.239 -0.919 RESID 176 (N): HA 4.230 4.230 4.146 0.084 RESID 176 (N): CA 56.490 56.490 56.339 0.151 RESID 176 (N): H 8.400 8.400 8.552 -0.152 RESID 177 (N): N 118.470 118.470 118.754 -0.284 RESID 177 (N): HA 4.560 4.560 4.378 0.182 RESID 177 (N): CA 56.160 56.160 56.484 -0.324 RESID 177 (N): H 8.590 8.590 7.681 0.909 RESID 178 (F): N 121.170 121.170 117.305 3.865 RESID 178 (F): HA 4.210 4.210 4.684 -0.474 RESID 178 (F): H 8.410 8.410 7.810 0.600 RESID 179 (V): N 120.330 120.330 119.837 0.493 RESID 179 (V): HA 3.430 3.430 3.070 0.360 RESID 179 (V): CA 67.690 67.690 66.827 0.863 RESID 179 (V): H 8.900 8.900 7.621 1.279 RESID 180 (H): N 116.640 116.640 119.223 -2.583 RESID 180 (H): HA 4.310 4.310 4.101 0.209 RESID 180 (H): CA 59.330 59.330 60.223 -0.893 RESID 180 (H): H 8.370 8.370 8.211 0.159 RESID 181 (D): N 118.490 118.490 118.868 -0.378 RESID 181 (D): HA 4.550 4.550 4.316 0.234 RESID 181 (D): CA 57.170 57.170 56.194 0.976 RESID 181 (D): H 7.480 7.480 7.994 -0.514 RESID 182 (C): N 119.320 119.320 119.208 0.112 RESID 182 (C): HA 4.680 4.680 4.387 0.293 RESID 182 (C): CA 58.460 58.460 61.739 -3.279 RESID 182 (C): H 8.080 8.080 8.070 0.010 RESID 183 (V): N 124.480 124.480 118.813 5.667 RESID 183 (V): HA 3.650 3.650 3.565 0.085 RESID 183 (V): CA 66.410 66.410 66.330 0.080 RESID 183 (V): H 9.170 9.170 7.408 1.762 RESID 184 (N): N 116.530 116.530 118.682 -2.152 RESID 184 (N): HA 4.280 4.280 4.289 -0.009 RESID 184 (N): CA 56.650 56.650 56.486 0.164 RESID 184 (N): H 7.640 7.640 7.318 0.322 RESID 185 (I): N 117.850 117.850 118.235 -0.385 RESID 185 (I): HA 3.710 3.710 3.626 0.084 RESID 185 (I): CA 62.260 62.260 64.139 -1.880 RESID 185 (I): H 8.630 8.630 8.314 0.316 RESID 186 (T): N 117.980 117.980 116.096 1.884 RESID 186 (T): HA 4.020 4.020 4.138 -0.118 RESID 186 (T): CA 68.820 68.820 66.816 2.004 RESID 186 (T): H 8.110 8.110 7.501 0.609 RESID 187 (V): N 120.320 120.320 121.027 -0.707 RESID 187 (V): HA 3.580 3.580 3.630 -0.050 RESID 187 (V): CA 67.780 67.780 66.427 1.353 RESID 187 (V): H 8.700 8.700 8.505 0.195 RESID 188 (K): N 120.350 120.350 119.733 0.617 RESID 188 (K): HA 4.010 4.010 4.112 -0.102 RESID 188 (K): CA 59.670 59.670 59.059 0.611 RESID 188 (K): H 7.790 7.790 7.685 0.105 RESID 189 (Q): N 115.390 115.390 114.878 0.512 RESID 189 (Q): HA 3.990 3.990 4.320 -0.330 RESID 189 (Q): CA 57.150 57.150 57.141 0.010 RESID 189 (Q): H 8.140 8.140 7.669 0.471 RESID 190 (H): N 116.800 116.800 116.495 0.305 RESID 190 (H): HA 4.560 4.560 4.683 -0.123 RESID 190 (H): CA 58.100 58.100 58.410 -0.310 RESID 190 (H): H 7.800 7.800 8.343 -0.543 RESID 191 (T): N 110.420 110.420 110.751 -0.331 RESID 191 (T): HA 4.360 4.360 4.436 -0.076 RESID 191 (T): CA 62.960 62.960 62.805 0.155 RESID 191 (T): H 7.910 7.910 8.072 -0.162 RESID 198 (G): N 108.970 108.970 110.040 -1.070 RESID 198 (G): CA 45.600 45.600 46.356 -0.756 RESID 198 (G): H 8.150 8.150 8.608 -0.458 RESID 199 (E): N 119.480 119.480 121.293 -1.813 RESID 199 (E): HA 4.210 4.210 4.325 -0.115 RESID 199 (E): CA 56.320 56.320 54.902 1.418 RESID 199 (E): H 8.000 8.000 7.890 0.110 RESID 200 (N): N 118.430 118.430 121.802 -3.372 RESID 200 (N): HA 4.580 4.580 4.638 -0.057 RESID 200 (N): CA 53.260 53.260 53.072 0.188 RESID 200 (N): H 8.410 8.410 8.286 0.124 RESID 201 (F): N 120.550 120.550 121.403 -0.853 RESID 201 (F): HA 5.160 5.160 4.906 0.254 RESID 201 (F): CA 57.010 57.010 56.893 0.117 RESID 201 (F): H 8.270 8.270 8.515 -0.245 RESID 202 (T): N 115.550 115.550 112.373 3.177 RESID 202 (T): HA 4.640 4.640 4.642 -0.002 RESID 202 (T): CA 60.420 60.420 60.840 -0.420 RESID 202 (T): H 9.650 9.650 8.411 1.239 RESID 203 (E): N 119.810 119.810 121.186 -1.376 RESID 203 (E): HA 4.030 4.030 4.040 -0.010 RESID 203 (E): CA 60.000 60.000 59.718 0.283 RESID 203 (E): H 9.090 9.090 8.950 0.140 RESID 204 (T): N 116.250 116.250 113.866 2.384 RESID 204 (T): HA 3.780 3.780 4.063 -0.283 RESID 204 (T): CA 66.760 66.760 66.185 0.575 RESID 204 (T): H 7.940 7.940 7.707 0.233 RESID 205 (D): N 119.350 119.350 122.579 -3.229 RESID 205 (D): HA 4.530 4.530 4.391 0.139 RESID 205 (D): CA 58.190 58.190 57.072 1.119 RESID 205 (D): H 7.530 7.530 7.627 -0.097 RESID 206 (I): N 118.970 118.970 118.373 0.597 RESID 206 (I): HA 3.440 3.440 3.736 -0.296 RESID 206 (I): CA 64.700 64.700 64.025 0.675 RESID 206 (I): H 8.090 8.090 8.111 -0.021 RESID 207 (K): N 119.450 119.450 119.385 0.065 RESID 207 (K): HA 4.040 4.040 4.051 -0.011 RESID 207 (K): CA 59.270 59.270 59.143 0.127 RESID 207 (K): H 7.730 7.730 7.301 0.429 RESID 208 (I): N 119.710 119.710 120.281 -0.571 RESID 208 (I): HA 3.590 3.590 3.839 -0.249 RESID 208 (I): CA 65.150 65.150 64.967 0.183 RESID 208 (I): H 7.950 7.950 7.249 0.701 RESID 209 (M): N 119.250 119.250 119.472 -0.222 RESID 209 (M): HA 3.450 3.450 3.793 -0.343 RESID 209 (M): CA 60.010 60.010 59.000 1.010 RESID 209 (M): H 8.860 8.860 8.680 0.180 RESID 210 (E): N 117.310 117.310 117.750 -0.440 RESID 210 (E): HA 3.610 3.610 3.967 -0.357 RESID 210 (E): CA 60.730 60.730 59.012 1.718 RESID 210 (E): H 8.530 8.530 8.039 0.491 RESID 211 (R): N 117.840 117.840 120.096 -2.256 RESID 211 (R): HA 4.150 4.150 4.010 0.140 RESID 211 (R): CA 58.550 58.550 59.108 -0.559 RESID 211 (R): H 7.190 7.190 7.757 -0.567 RESID 212 (V): N 120.270 120.270 119.983 0.287 RESID 212 (V): HA 3.470 3.470 3.569 -0.099 RESID 212 (V): CA 66.320 66.320 65.937 0.383 RESID 212 (V): H 8.290 8.290 8.251 0.039 RESID 213 (V): N 119.290 119.290 119.483 -0.193 RESID 213 (V): HA 3.620 3.620 3.542 0.078 RESID 213 (V): CA 66.230 66.230 66.756 -0.526 RESID 213 (V): H 9.090 9.090 7.342 1.748 RESID 214 (E): N 121.240 121.240 119.451 1.789 RESID 214 (E): HA 3.540 3.540 3.827 -0.287 RESID 214 (E): CA 61.010 61.010 59.635 1.375 RESID 214 (E): H 8.060 8.060 7.682 0.378 RESID 215 (Q): N 114.670 114.670 117.073 -2.403 RESID 215 (Q): HA 3.940 3.940 4.003 -0.063 RESID 215 (Q): CA 58.590 58.590 57.974 0.616 RESID 215 (Q): H 7.110 7.110 8.426 -1.316 RESID 216 (M): N 119.420 119.420 119.260 0.160 RESID 216 (M): HA 4.120 4.120 4.324 -0.204 RESID 216 (M): CA 59.800 59.800 56.680 3.120 RESID 216 (M): H 7.930 7.930 7.662 0.268 RESID 217 (C): N 119.180 119.180 118.344 0.836 RESID 217 (C): HA 4.360 4.360 4.166 0.194 RESID 217 (C): CA 59.830 59.830 62.350 -2.520 RESID 217 (C): H 9.290 9.290 7.642 1.648 RESID 218 (I): N 123.830 123.830 119.801 4.029 RESID 218 (I): HA 3.480 3.480 3.936 -0.456 RESID 218 (I): CA 66.760 66.760 64.575 2.185 RESID 218 (I): H 8.290 8.290 7.704 0.586 RESID 219 (T): N 118.510 118.510 114.533 3.977 RESID 219 (T): HA 3.880 3.880 3.899 -0.019 RESID 219 (T): CA 67.270 67.270 66.406 0.864 RESID 219 (T): H 8.040 8.040 7.944 0.096 RESID 220 (Q): N 122.470 122.470 120.172 2.298 RESID 220 (Q): HA 3.620 3.620 4.074 -0.454 RESID 220 (Q): CA 58.570 58.570 58.161 0.409 RESID 220 (Q): H 8.800 8.800 7.782 1.018 RESID 221 (Y): N 120.710 120.710 121.957 -1.247 RESID 221 (Y): HA 2.880 2.880 4.140 -1.260 RESID 221 (Y): CA 62.150 62.150 61.600 0.550 RESID 221 (Y): H 8.580 8.580 8.599 -0.019 RESID 222 (Q): N 119.940 119.940 116.873 3.067 RESID 222 (Q): HA 3.700 3.700 3.681 0.019 RESID 222 (Q): CA 59.080 59.080 59.503 -0.423 RESID 222 (Q): H 8.190 8.190 8.298 -0.108 RESID 223 (R): N 119.010 119.010 118.157 0.853 RESID 223 (R): HA 3.950 3.950 4.079 -0.129 RESID 223 (R): CA 59.290 59.290 58.523 0.767 RESID 223 (R): H 8.040 8.040 7.347 0.693 RESID 224 (E): N 117.730 117.730 119.668 -1.938 RESID 224 (E): HA 4.000 4.000 4.037 -0.037 RESID 224 (E): CA 57.720 57.720 58.642 -0.922 RESID 224 (E): H 8.300 8.300 8.722 -0.422 RESID 225 (S): N 115.010 115.010 114.660 0.350 RESID 225 (S): HA 3.940 3.940 3.875 0.065 RESID 225 (S): CA 61.080 61.080 61.427 -0.347 RESID 225 (S): H 8.300 8.300 8.549 -0.249 RESID 226 (Q): N 120.360 120.360 122.693 -2.333 RESID 226 (Q): HA 4.120 4.120 4.154 -0.034 RESID 226 (Q): CA 57.900 57.900 58.834 -0.934 RESID 226 (Q): H 7.610 7.610 7.445 0.165 RESID 227 (A): N 120.990 120.990 120.852 0.138 RESID 227 (A): HA 4.140 4.140 4.161 -0.021 RESID 227 (A): CA 53.870 53.870 54.357 -0.487 RESID 227 (A): H 7.590 7.590 7.719 -0.129 RESID 228 (Y): N 118.640 118.640 119.522 -0.882 RESID 228 (Y): HA 4.210 4.210 4.135 0.075 RESID 228 (Y): CA 59.880 59.880 60.993 -1.113 RESID 228 (Y): H 7.910 7.910 8.050 -0.140 RESID 229 (Y): N 118.590 118.590 116.466 2.124 RESID 229 (Y): HA 4.340 4.340 3.990 0.350 RESID 229 (Y): CA 59.080 59.080 60.598 -1.518 RESID 229 (Y): H 7.860 7.860 7.952 -0.092 RESID 230 (Q): N 119.830 119.830 115.163 4.667 RESID 230 (Q): HA 4.210 4.210 3.871 0.339 RESID 230 (Q): CA 56.230 56.230 56.491 -0.261 RESID 230 (Q): H 7.910 7.910 7.652 0.258 RESID 231 (R): N 120.870 120.870 120.396 0.474 RESID 231 (R): HA 4.220 4.220 4.265 -0.045 RESID 231 (R): CA 56.720 56.720 56.734 -0.014 RESID 231 (R): H 7.970 7.970 7.944 0.026 RESID 232 (G): N 109.490 109.490 113.381 -3.891 RESID 232 (G): CA 45.090 45.090 44.743 0.347 RESID 233 (A): N 124.100 124.100 125.647 -1.547 RESID 233 (A): HA 4.340 4.340 4.748 -0.408 RESID 233 (A): CA 52.330 52.330 50.878 1.452 RESID 233 (A): H 8.070 8.070 7.754 0.316 N HA C CA CB H RESID 94 (L): -0.291 -0.275 ----- 0.293 ----- -0.351 RESID 95 (V): -0.834 -0.115 ----- -0.066 ----- -0.205 RESID 96 (P): ----- -0.446 ----- 0.105 ----- ----- RESID 97 (R): 4.364 -0.563 ----- 1.133 ----- -0.359 RESID 98 (G): -1.420 ----- ----- 0.377 ----- -0.216 RESID 99 (S): -1.429 -0.022 ----- -0.441 ----- -0.050 RESID 100 (H): -5.017 0.003 ----- -0.026 ----- -0.115 RESID 101 (M): -3.307 -0.152 ----- 0.885 ----- 0.439 RESID 102 (S): -3.001 -0.007 ----- 0.074 ----- -0.211 RESID 103 (N): -4.630 -0.137 ----- 0.121 ----- -0.103 RESID 104 (K): 3.509 -0.074 ----- -0.249 ----- -0.123 RESID 105 (P): ----- 0.030 ----- 0.326 ----- ----- RESID 106 (S): 2.143 0.247 ----- -0.391 ----- -0.026 RESID 107 (K): 2.783 0.272 ----- -1.231 ----- 0.326 RESID 108 (P): ----- 0.004 ----- -0.115 ----- ----- RESID 109 (K): -3.859 -0.253 ----- 0.770 ----- 0.453 RESID 110 (T): -4.495 -0.246 ----- -0.252 ----- -0.290 RESID 111 (N): -3.238 -0.006 ----- -0.206 ----- -0.051 RESID 112 (M): 1.654 0.348 ----- -0.538 ----- 0.200 RESID 113 (K): 2.720 0.039 ----- -0.105 ----- 0.515 RESID 114 (H): -1.692 -0.054 ----- -0.290 ----- 0.003 RESID 115 (V): -0.952 -0.114 ----- -0.196 ----- -0.297 RESID 116 (A): 0.071 -0.256 ----- 0.940 ----- 0.216 RESID 117 (G): 0.068 ----- ----- 0.418 ----- -0.105 RESID 118 (A): -0.761 -0.294 ----- 0.954 ----- -0.169 RESID 119 (A): -0.589 -0.414 ----- 0.434 ----- -0.212 RESID 120 (A): 0.194 -0.444 ----- 0.189 ----- -0.164 RESID 121 (A): 0.081 -0.993 ----- 0.496 ----- -1.948 RESID 122 (G): -0.041 ----- ----- 0.006 ----- -1.887 RESID 123 (A): 1.000 -0.166 ----- 0.018 ----- -0.090 RESID 124 (V): -4.051 -0.480 ----- 0.589 ----- -0.064 RESID 125 (V): -1.040 -0.019 ----- -0.225 ----- -0.107 RESID 126 (G): 0.276 ----- ----- 0.210 ----- -0.139 RESID 127 (G): 0.785 ----- ----- 0.770 ----- 0.084 RESID 128 (L): -0.900 0.149 ----- -0.435 ----- -0.030 RESID 129 (G): 6.443 ----- ----- 2.380 ----- 0.773 RESID 130 (G): 1.343 ----- ----- 0.641 ----- 0.787 RESID 131 (Y): -1.078 -0.228 ----- 2.537 ----- 0.077 RESID 132 (M): -2.721 0.189 ----- -1.891 ----- 0.227 RESID 133 (L): -2.326 -0.077 ----- -0.695 ----- -0.136 RESID 134 (G): 1.365 ----- ----- -0.218 ----- 0.499 RESID 135 (S): -0.419 -0.381 ----- 0.322 ----- -0.237 RESID 136 (V): 0.777 -0.298 ----- 1.698 ----- 0.221 RESID 137 (M): -1.120 0.049 ----- -2.248 ----- 0.346 RESID 138 (S): -0.082 0.093 ----- -0.948 ----- -0.067 RESID 139 (R): 5.639 -0.300 ----- 1.222 ----- 0.804 RESID 140 (P): ----- -0.262 ----- -0.635 ----- ----- RESID 141 (L): 5.949 -0.235 ----- -0.202 ----- 0.346 RESID 142 (I): 2.794 -0.292 ----- -0.452 ----- -0.499 RESID 143 (H): -4.776 0.126 ----- -1.324 ----- -0.093 RESID 144 (F): -0.603 -0.265 ----- 1.324 ----- 1.400 RESID 145 (G): 3.247 ----- ----- 0.369 ----- 0.247 RESID 146 (N): -4.441 -0.080 ----- 0.179 ----- -0.879 RESID 147 (D): 2.655 -0.222 ----- 0.772 ----- 0.333 RESID 148 (Y): -1.761 -0.139 ----- 0.089 ----- 0.117 RESID 149 (E): 1.452 -0.418 ----- -0.072 ----- -0.661 RESID 150 (D): -0.942 0.538 ----- 1.907 ----- -0.097 RESID 151 (R): -0.048 0.103 ----- -0.021 ----- 0.006 RESID 152 (Y): 1.469 -0.141 ----- 0.047 ----- 0.083 RESID 153 (Y): -1.702 -0.121 ----- 0.704 ----- 1.198 RESID 154 (R): 0.562 0.047 ----- 0.978 ----- -0.200 RESID 155 (E): -3.501 0.115 ----- -0.808 ----- 0.013 RESID 156 (N): -2.139 -0.158 ----- 0.531 ----- -0.887 RESID 157 (M): -0.778 -0.151 ----- 1.402 ----- 0.272 RESID 158 (Y): 0.463 -0.127 ----- 1.840 ----- -0.292 RESID 159 (R): -1.687 0.322 ----- -0.677 ----- 0.262 RESID 160 (Y): 3.907 -0.237 ----- 0.156 ----- 0.405 RESID 161 (P): ----- -0.089 ----- 0.888 ----- ----- RESID 162 (N): -1.154 -0.178 ----- -1.617 ----- -0.081 RESID 163 (Q): -6.694 0.245 ----- -1.815 ----- -0.797 RESID 164 (V): -6.395 0.572 ----- -1.644 ----- 0.446 RESID 165 (Y): -1.840 0.822 ----- -0.997 ----- -0.128 RESID 166 (Y): -6.978 -0.137 ----- -0.875 ----- -0.004 RESID 167 (R): 1.860 ----- ----- 1.639 ----- -0.209 RESID 168 (P): ----- 0.104 ----- 1.334 ----- ----- RESID 169 (V): -4.043 0.597 ----- 0.001 ----- 0.504 RESID 170 (D): ----- ----- ----- 1.788 ----- ----- RESID 171 (Q): -2.731 ----- ----- ----- ----- -0.404 RESID 174 (N): ----- ----- ----- -0.806 ----- ----- RESID 175 (Q): 0.654 -1.068 ----- 0.207 ----- 0.133 RESID 176 (N): -0.919 0.084 ----- 0.151 ----- -0.152 RESID 177 (N): -0.284 0.182 ----- -0.324 ----- 0.909 RESID 178 (F): 3.865 -0.474 ----- ----- ----- 0.600 RESID 179 (V): 0.493 0.360 ----- 0.863 ----- 1.279 RESID 180 (H): -2.583 0.209 ----- -0.893 ----- 0.159 RESID 181 (D): -0.378 0.234 ----- 0.976 ----- -0.514 RESID 182 (C): 0.112 0.293 ----- -3.279 ----- 0.010 RESID 183 (V): 5.667 0.085 ----- 0.080 ----- 1.762 RESID 184 (N): -2.152 -0.009 ----- 0.164 ----- 0.322 RESID 185 (I): -0.385 0.084 ----- -1.880 ----- 0.316 RESID 186 (T): 1.884 -0.118 ----- 2.004 ----- 0.609 RESID 187 (V): -0.707 -0.050 ----- 1.353 ----- 0.195 RESID 188 (K): 0.617 -0.102 ----- 0.611 ----- 0.105 RESID 189 (Q): 0.512 -0.330 ----- 0.010 ----- 0.471 RESID 190 (H): 0.305 -0.123 ----- -0.310 ----- -0.543 RESID 191 (T): -0.331 -0.076 ----- 0.155 ----- -0.162 RESID 198 (G): -1.070 ----- ----- -0.756 ----- -0.458 RESID 199 (E): -1.813 -0.115 ----- 1.418 ----- 0.110 RESID 200 (N): -3.372 -0.057 ----- 0.188 ----- 0.124 RESID 201 (F): -0.853 0.254 ----- 0.117 ----- -0.245 RESID 202 (T): 3.177 -0.002 ----- -0.420 ----- 1.239 RESID 203 (E): -1.376 -0.010 ----- 0.283 ----- 0.140 RESID 204 (T): 2.384 -0.283 ----- 0.575 ----- 0.233 RESID 205 (D): -3.229 0.139 ----- 1.119 ----- -0.097 RESID 206 (I): 0.597 -0.296 ----- 0.675 ----- -0.021 RESID 207 (K): 0.065 -0.011 ----- 0.127 ----- 0.429 RESID 208 (I): -0.571 -0.249 ----- 0.183 ----- 0.701 RESID 209 (M): -0.222 -0.343 ----- 1.010 ----- 0.180 RESID 210 (E): -0.440 -0.357 ----- 1.718 ----- 0.491 RESID 211 (R): -2.256 0.140 ----- -0.559 ----- -0.567 RESID 212 (V): 0.287 -0.099 ----- 0.383 ----- 0.039 RESID 213 (V): -0.193 0.078 ----- -0.526 ----- 1.748 RESID 214 (E): 1.789 -0.287 ----- 1.375 ----- 0.378 RESID 215 (Q): -2.403 -0.063 ----- 0.616 ----- -1.316 RESID 216 (M): 0.160 -0.204 ----- 3.120 ----- 0.268 RESID 217 (C): 0.836 0.194 ----- -2.520 ----- 1.648 RESID 218 (I): 4.029 -0.456 ----- 2.185 ----- 0.586 RESID 219 (T): 3.977 -0.019 ----- 0.864 ----- 0.096 RESID 220 (Q): 2.298 -0.454 ----- 0.409 ----- 1.018 RESID 221 (Y): -1.247 -1.260 ----- 0.550 ----- -0.019 RESID 222 (Q): 3.067 0.019 ----- -0.423 ----- -0.108 RESID 223 (R): 0.853 -0.129 ----- 0.767 ----- 0.693 RESID 224 (E): -1.938 -0.037 ----- -0.922 ----- -0.422 RESID 225 (S): 0.350 0.065 ----- -0.347 ----- -0.249 RESID 226 (Q): -2.333 -0.034 ----- -0.934 ----- 0.165 RESID 227 (A): 0.138 -0.021 ----- -0.487 ----- -0.129 RESID 228 (Y): -0.882 0.075 ----- -1.113 ----- -0.140 RESID 229 (Y): 2.124 0.350 ----- -1.518 ----- -0.092 RESID 230 (Q): 4.667 0.339 ----- -0.261 ----- 0.258 RESID 231 (R): 0.474 -0.045 ----- -0.014 ----- 0.026 RESID 232 (G): -3.891 ----- ----- 0.347 ----- ----- RESID 233 (A): -1.547 -0.408 ----- 1.452 ----- 0.316 DATA CS_STAT_INFO N RMS: 2.586 ppm Count: 125 Average Difference: 0.279 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 141 Average Difference: 0.081 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 131 Average Difference: -0.153 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 125 Average Difference: -0.093 +/- 0.560 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 112.406 -1.816 RESID 93 (G): CA 45.090 45.090 44.852 0.238 RESID 93 (G): H 8.400 8.400 8.275 0.125 RESID 94 (L): N 121.830 121.830 118.364 3.466 RESID 94 (L): HA 4.350 4.350 4.811 -0.461 RESID 94 (L): CA 54.930 54.930 54.731 0.199 RESID 94 (L): H 8.090 8.090 8.122 -0.032 RESID 95 (V): N 123.650 123.650 121.131 2.519 RESID 95 (V): HA 4.390 4.390 4.349 0.041 RESID 95 (V): CA 59.790 59.790 60.799 -1.009 RESID 95 (V): H 8.190 8.190 8.444 -0.254 RESID 96 (P): HA 4.400 4.400 4.551 -0.151 RESID 96 (P): CA 63.090 63.090 62.356 0.734 RESID 97 (R): N 122.070 122.070 119.858 2.212 RESID 97 (R): HA 4.300 4.300 4.346 -0.046 RESID 97 (R): CA 56.330 56.330 56.601 -0.271 RESID 97 (R): H 8.480 8.480 8.514 -0.034 RESID 98 (G): N 110.220 110.220 111.314 -1.094 RESID 98 (G): CA 45.110 45.110 45.136 -0.026 RESID 98 (G): H 8.450 8.450 8.512 -0.062 RESID 99 (S): N 115.430 115.430 116.915 -1.485 RESID 99 (S): HA 4.410 4.410 4.479 -0.069 RESID 99 (S): CA 58.260 58.260 58.538 -0.278 RESID 99 (S): H 8.210 8.210 7.950 0.260 RESID 100 (H): N 120.530 120.530 126.465 -5.935 RESID 100 (H): HA 4.710 4.710 4.675 0.035 RESID 100 (H): CA 55.450 55.450 56.040 -0.590 RESID 100 (H): H 8.580 8.580 8.531 0.049 RESID 101 (M): N 121.880 121.880 123.640 -1.760 RESID 101 (M): HA 4.470 4.470 4.572 -0.102 RESID 101 (M): CA 55.420 55.420 54.319 1.101 RESID 101 (M): H 8.360 8.360 8.379 -0.019 RESID 102 (S): N 117.310 117.310 120.124 -2.814 RESID 102 (S): HA 4.440 4.440 4.417 0.023 RESID 102 (S): CA 58.130 58.130 58.390 -0.260 RESID 102 (S): H 8.420 8.420 8.587 -0.167 RESID 103 (N): N 121.190 121.190 124.255 -3.065 RESID 103 (N): HA 4.720 4.720 4.746 -0.026 RESID 103 (N): CA 52.960 52.960 53.279 -0.319 RESID 103 (N): H 8.460 8.460 8.375 0.085 RESID 104 (K): N 122.860 122.860 125.516 -2.656 RESID 104 (K): HA 4.590 4.590 4.680 -0.090 RESID 104 (K): CA 54.130 54.130 53.350 0.780 RESID 104 (K): H 8.270 8.270 8.351 -0.081 RESID 105 (P): HA 4.450 4.450 4.664 -0.214 RESID 105 (P): CA 63.070 63.070 62.873 0.197 RESID 106 (S): N 117.030 117.030 116.079 0.951 RESID 106 (S): HA 4.430 4.430 4.787 -0.357 RESID 106 (S): CA 58.040 58.040 57.754 0.286 RESID 106 (S): H 8.460 8.460 8.523 -0.063 RESID 107 (K): N 124.250 124.250 122.349 1.901 RESID 107 (K): HA 4.620 4.620 4.638 -0.018 RESID 107 (K): CA 54.150 54.150 54.890 -0.740 RESID 107 (K): H 8.350 8.350 8.421 -0.071 RESID 108 (P): HA 4.410 4.410 4.568 -0.158 RESID 108 (P): CA 63.010 63.010 62.811 0.199 RESID 109 (K): N 122.100 122.100 119.630 2.470 RESID 109 (K): HA 4.330 4.330 4.564 -0.234 RESID 109 (K): CA 56.320 56.320 55.312 1.008 RESID 109 (K): H 8.520 8.520 8.314 0.206 RESID 110 (T): N 115.400 115.400 114.948 0.452 RESID 110 (T): HA 4.320 4.320 4.538 -0.218 RESID 110 (T): CA 61.600 61.600 62.055 -0.455 RESID 110 (T): H 8.140 8.140 8.244 -0.104 RESID 111 (N): N 121.410 121.410 122.422 -1.012 RESID 111 (N): HA 4.720 4.720 5.176 -0.456 RESID 111 (N): CA 53.030 53.030 53.364 -0.334 RESID 111 (N): H 8.540 8.540 8.690 -0.150 RESID 112 (M): N 121.350 121.350 118.559 2.791 RESID 112 (M): HA 4.430 4.430 5.052 -0.622 RESID 112 (M): CA 55.380 55.380 54.894 0.486 RESID 112 (M): H 8.350 8.350 8.476 -0.126 RESID 113 (K): N 122.440 122.440 124.191 -1.751 RESID 113 (K): HA 4.240 4.240 4.726 -0.486 RESID 113 (K): CA 56.310 56.310 56.689 -0.379 RESID 113 (K): H 8.300 8.300 8.892 -0.592 RESID 114 (H): N 120.690 120.690 119.516 1.174 RESID 114 (H): HA 4.680 4.680 4.798 -0.118 RESID 114 (H): CA 55.240 55.240 55.353 -0.113 RESID 114 (H): H 8.500 8.500 8.299 0.201 RESID 115 (V): N 122.760 122.760 118.885 3.875 RESID 115 (V): HA 4.080 4.080 4.453 -0.373 RESID 115 (V): CA 61.950 61.950 61.718 0.232 RESID 115 (V): H 8.180 8.180 8.354 -0.174 RESID 116 (A): N 128.280 128.280 127.664 0.616 RESID 116 (A): HA 4.290 4.290 4.674 -0.384 RESID 116 (A): CA 52.530 52.530 52.445 0.085 RESID 116 (A): H 8.460 8.460 8.419 0.041 RESID 117 (G): N 108.690 108.690 109.438 -0.748 RESID 117 (G): CA 45.040 45.040 45.672 -0.631 RESID 117 (G): H 8.370 8.370 8.241 0.129 RESID 118 (A): N 123.840 123.840 123.255 0.585 RESID 118 (A): HA 4.280 4.280 5.399 -1.119 RESID 118 (A): CA 52.410 52.410 51.873 0.537 RESID 118 (A): H 8.140 8.140 10.205 -2.065 RESID 119 (A): N 123.300 123.300 122.495 0.805 RESID 119 (A): HA 4.260 4.260 4.800 -0.540 RESID 119 (A): CA 52.320 52.320 51.832 0.488 RESID 119 (A): H 8.290 8.290 8.373 -0.083 RESID 120 (A): N 123.370 123.370 123.089 0.281 RESID 120 (A): HA 4.250 4.250 4.818 -0.568 RESID 120 (A): CA 52.290 52.290 52.362 -0.072 RESID 120 (A): H 8.210 8.210 8.419 -0.209 RESID 121 (A): N 123.340 123.340 123.546 -0.206 RESID 121 (A): HA 4.280 4.280 4.842 -0.562 RESID 121 (A): CA 52.600 52.600 51.803 0.797 RESID 121 (A): H 8.240 8.240 8.497 -0.257 RESID 122 (G): N 107.920 107.920 108.329 -0.409 RESID 122 (G): CA 45.040 45.040 45.106 -0.066 RESID 122 (G): H 8.270 8.270 8.241 0.029 RESID 123 (A): N 123.510 123.510 128.745 -5.235 RESID 123 (A): HA 4.340 4.340 4.792 -0.452 RESID 123 (A): CA 52.230 52.230 52.260 -0.030 RESID 123 (A): H 8.060 8.060 8.104 -0.044 RESID 124 (V): N 119.700 119.700 122.362 -2.662 RESID 124 (V): HA 4.100 4.100 4.469 -0.369 RESID 124 (V): CA 62.240 62.240 62.243 -0.003 RESID 124 (V): H 8.130 8.130 8.337 -0.207 RESID 125 (V): N 124.750 124.750 124.085 0.665 RESID 125 (V): HA 4.080 4.080 4.475 -0.395 RESID 125 (V): CA 62.520 62.520 62.144 0.376 RESID 125 (V): H 8.260 8.260 8.454 -0.195 RESID 126 (G): N 113.270 113.270 114.266 -0.996 RESID 126 (G): CA 45.240 45.240 44.931 0.309 RESID 126 (G): H 8.550 8.550 8.592 -0.042 RESID 127 (G): N 108.440 108.440 108.863 -0.423 RESID 127 (G): CA 45.260 45.260 44.598 0.662 RESID 127 (G): H 8.260 8.260 7.823 0.437 RESID 128 (L): N 121.690 121.690 122.560 -0.870 RESID 128 (L): HA 4.350 4.350 4.343 0.007 RESID 128 (L): CA 54.850 54.850 55.766 -0.916 RESID 128 (L): H 8.200 8.200 8.186 0.014 RESID 129 (G): N 109.760 109.760 105.751 4.009 RESID 129 (G): CA 46.130 46.130 44.150 1.980 RESID 129 (G): H 8.510 8.510 7.995 0.515 RESID 130 (G): N 109.030 109.030 109.469 -0.439 RESID 130 (G): CA 45.090 45.090 44.840 0.250 RESID 130 (G): H 8.330 8.330 7.052 1.278 RESID 131 (Y): N 117.720 117.720 121.080 -3.360 RESID 131 (Y): HA 4.450 4.450 4.675 -0.225 RESID 131 (Y): CA 58.020 58.020 55.606 2.414 RESID 131 (Y): H 7.750 7.750 7.868 -0.118 RESID 132 (M): N 121.170 121.170 124.523 -3.353 RESID 132 (M): HA 4.520 4.520 4.245 0.275 RESID 132 (M): CA 53.620 53.620 55.978 -2.358 RESID 132 (M): H 9.070 9.070 8.539 0.531 RESID 133 (L): N 121.230 121.230 124.991 -3.761 RESID 133 (L): HA 4.500 4.500 4.533 -0.033 RESID 133 (L): CA 53.250 53.250 53.230 0.020 RESID 133 (L): H 8.060 8.060 8.126 -0.066 RESID 134 (G): N 114.860 114.860 110.439 4.421 RESID 134 (G): CA 44.810 44.810 44.700 0.110 RESID 134 (G): H 9.350 9.350 8.860 0.490 RESID 135 (S): N 113.130 113.130 112.760 0.370 RESID 135 (S): HA 4.440 4.440 4.762 -0.322 RESID 135 (S): CA 58.390 58.390 56.880 1.510 RESID 135 (S): H 8.290 8.290 8.239 0.051 RESID 136 (V): N 121.920 121.920 120.229 1.691 RESID 136 (V): HA 4.040 4.040 4.117 -0.077 RESID 136 (V): CA 64.070 64.070 63.724 0.346 RESID 136 (V): H 8.460 8.460 8.118 0.342 RESID 137 (M): N 126.160 126.160 124.285 1.875 RESID 137 (M): HA 4.780 4.780 4.739 0.041 RESID 137 (M): CA 53.730 53.730 54.775 -1.045 RESID 137 (M): H 8.860 8.860 8.185 0.675 RESID 138 (S): N 116.210 116.210 118.133 -1.923 RESID 138 (S): HA 4.310 4.310 4.665 -0.355 RESID 138 (S): CA 58.660 58.660 58.489 0.171 RESID 138 (S): H 8.400 8.400 8.692 -0.292 RESID 139 (R): N 126.130 126.130 122.345 3.785 RESID 139 (R): HA 4.400 4.400 4.778 -0.378 RESID 139 (R): CA 54.970 54.970 53.571 1.399 RESID 139 (R): H 8.620 8.620 7.872 0.748 RESID 140 (P): HA 4.360 4.360 4.609 -0.249 RESID 140 (P): CA 62.440 62.440 63.041 -0.601 RESID 141 (L): N 125.170 125.170 118.097 7.073 RESID 141 (L): HA 4.550 4.550 4.766 -0.216 RESID 141 (L): CA 54.310 54.310 54.816 -0.506 RESID 141 (L): H 8.680 8.680 8.512 0.168 RESID 142 (I): N 122.270 122.270 119.087 3.183 RESID 142 (I): HA 3.920 3.920 4.174 -0.254 RESID 142 (I): CA 59.500 59.500 59.909 -0.409 RESID 142 (I): H 6.950 6.950 7.267 -0.317 RESID 143 (H): N 121.930 121.930 127.671 -5.741 RESID 143 (H): HA 4.920 4.920 4.846 0.074 RESID 143 (H): CA 54.050 54.050 55.336 -1.286 RESID 143 (H): H 8.300 8.300 8.468 -0.168 RESID 144 (F): N 125.280 125.280 125.566 -0.286 RESID 144 (F): HA 4.200 4.200 4.400 -0.200 RESID 144 (F): CA 59.880 59.880 58.352 1.528 RESID 144 (F): H 10.290 10.290 8.593 1.697 RESID 145 (G): N 108.730 108.730 105.083 3.647 RESID 145 (G): CA 45.640 45.640 44.920 0.720 RESID 145 (G): H 9.010 9.010 8.721 0.289 RESID 146 (N): N 114.440 114.440 120.231 -5.791 RESID 146 (N): HA 4.840 4.840 4.871 -0.031 RESID 146 (N): CA 52.550 52.550 52.718 -0.168 RESID 146 (N): H 7.260 7.260 8.261 -1.001 RESID 147 (D): N 123.420 123.420 120.195 3.225 RESID 147 (D): HA 4.410 4.410 4.614 -0.204 RESID 147 (D): CA 57.780 57.780 56.535 1.245 RESID 147 (D): H 8.960 8.960 8.711 0.249 RESID 148 (Y): N 120.140 120.140 120.199 -0.059 RESID 148 (Y): HA 4.200 4.200 4.184 0.016 RESID 148 (Y): CA 61.690 61.690 61.661 0.029 RESID 148 (Y): H 8.370 8.370 8.317 0.053 RESID 149 (E): N 119.660 119.660 117.824 1.836 RESID 149 (E): HA 3.530 3.530 3.817 -0.287 RESID 149 (E): CA 59.790 59.790 59.173 0.617 RESID 149 (E): H 8.310 8.310 8.751 -0.441 RESID 150 (D): N 118.270 118.270 120.046 -1.776 RESID 150 (D): HA 4.680 4.680 4.337 0.343 RESID 150 (D): CA 58.530 58.530 56.658 1.872 RESID 150 (D): H 7.990 7.990 7.981 0.009 RESID 151 (R): N 120.120 120.120 120.037 0.083 RESID 151 (R): HA 3.980 3.980 3.896 0.084 RESID 151 (R): CA 59.400 59.400 59.605 -0.205 RESID 151 (R): H 8.080 8.080 8.213 -0.133 RESID 152 (Y): N 121.190 121.190 119.803 1.387 RESID 152 (Y): HA 3.840 3.840 3.932 -0.092 RESID 152 (Y): CA 61.980 61.980 61.889 0.091 RESID 152 (Y): H 8.440 8.440 8.237 0.203 RESID 153 (Y): N 119.240 119.240 120.800 -1.560 RESID 153 (Y): HA 4.270 4.270 4.237 0.033 RESID 153 (Y): CA 61.330 61.330 60.614 0.716 RESID 153 (Y): H 8.800 8.800 7.474 1.326 RESID 154 (R): N 116.780 116.780 116.015 0.765 RESID 154 (R): HA 3.670 3.670 3.634 0.036 RESID 154 (R): CA 59.750 59.750 58.758 0.992 RESID 154 (R): H 7.650 7.650 7.840 -0.190 RESID 155 (E): N 115.760 115.760 118.700 -2.940 RESID 155 (E): HA 4.080 4.080 4.101 -0.021 RESID 155 (E): CA 58.060 58.060 58.631 -0.571 RESID 155 (E): H 8.000 8.000 7.705 0.295 RESID 156 (N): N 115.180 115.180 116.864 -1.684 RESID 156 (N): HA 4.610 4.610 4.225 0.385 RESID 156 (N): CA 54.340 54.340 53.232 1.108 RESID 156 (N): H 7.550 7.550 8.122 -0.572 RESID 157 (M): N 119.090 119.090 119.620 -0.530 RESID 157 (M): HA 3.640 3.640 3.885 -0.245 RESID 157 (M): CA 59.900 59.900 59.034 0.866 RESID 157 (M): H 7.550 7.550 7.173 0.377 RESID 158 (Y): N 114.330 114.330 112.710 1.620 RESID 158 (Y): HA 4.190 4.190 4.303 -0.113 RESID 158 (Y): CA 59.150 59.150 58.289 0.861 RESID 158 (Y): H 7.580 7.580 7.637 -0.057 RESID 159 (R): N 118.600 118.600 119.615 -1.015 RESID 159 (R): HA 4.050 4.050 3.791 0.259 RESID 159 (R): CA 56.310 56.310 57.521 -1.211 RESID 159 (R): H 7.540 7.540 7.250 0.290 RESID 160 (Y): N 119.820 119.820 115.555 4.265 RESID 160 (Y): HA 4.930 4.930 5.074 -0.144 RESID 160 (Y): CA 54.140 54.140 53.249 0.891 RESID 160 (Y): H 7.400 7.400 7.027 0.373 RESID 161 (P): HA 4.460 4.460 4.587 -0.127 RESID 161 (P): CA 63.580 63.580 62.736 0.844 RESID 162 (N): N 115.480 115.480 116.061 -0.581 RESID 162 (N): HA 4.670 4.670 4.798 -0.128 RESID 162 (N): CA 51.570 51.570 53.309 -1.739 RESID 162 (N): H 8.500 8.500 8.524 -0.024 RESID 163 (Q): N 112.870 112.870 118.995 -6.125 RESID 163 (Q): HA 4.530 4.530 4.317 0.213 RESID 163 (Q): CA 54.240 54.240 56.401 -2.161 RESID 163 (Q): H 7.300 7.300 8.028 -0.728 RESID 164 (V): N 112.970 112.970 119.132 -6.162 RESID 164 (V): HA 4.920 4.920 4.222 0.698 RESID 164 (V): CA 58.770 58.770 60.600 -1.830 RESID 164 (V): H 8.610 8.610 8.106 0.504 RESID 165 (Y): N 121.190 121.190 124.182 -2.992 RESID 165 (Y): HA 5.570 5.570 4.564 1.006 RESID 165 (Y): CA 57.040 57.040 58.103 -1.063 RESID 165 (Y): H 8.430 8.430 8.576 -0.146 RESID 166 (Y): N 111.090 111.090 118.059 -6.969 RESID 166 (Y): HA 4.810 4.810 5.033 -0.223 RESID 166 (Y): CA 55.940 55.940 56.228 -0.288 RESID 166 (Y): H 8.550 8.550 8.220 0.330 RESID 167 (R): N 121.560 121.560 120.501 1.059 RESID 167 (R): CA 54.440 54.440 52.691 1.750 RESID 167 (R): H 8.450 8.450 8.616 -0.166 RESID 168 (P): HA 4.560 4.560 4.536 0.024 RESID 168 (P): CA 63.550 63.550 62.427 1.123 RESID 169 (V): N 119.190 119.190 118.124 1.066 RESID 169 (V): HA 4.220 4.220 3.770 0.450 RESID 169 (V): CA 63.520 63.520 62.932 0.588 RESID 169 (V): H 8.580 8.580 8.079 0.501 RESID 170 (D): CA 54.400 54.400 53.560 0.840 RESID 171 (Q): N 115.590 115.590 116.083 -0.493 RESID 171 (Q): H 8.220 8.220 8.949 -0.729 RESID 174 (N): CA 52.380 52.380 52.991 -0.611 RESID 175 (Q): N 119.820 119.820 119.207 0.613 RESID 175 (Q): HA 2.980 2.980 3.793 -0.813 RESID 175 (Q): CA 59.070 59.070 58.828 0.242 RESID 175 (Q): H 8.620 8.620 8.361 0.259 RESID 176 (N): N 117.320 117.320 118.200 -0.880 RESID 176 (N): HA 4.230 4.230 4.153 0.077 RESID 176 (N): CA 56.490 56.490 55.706 0.784 RESID 176 (N): H 8.400 8.400 8.396 0.004 RESID 177 (N): N 118.470 118.470 118.414 0.056 RESID 177 (N): HA 4.560 4.560 4.409 0.151 RESID 177 (N): CA 56.160 56.160 56.216 -0.056 RESID 177 (N): H 8.590 8.590 7.740 0.850 RESID 178 (F): N 121.170 121.170 115.226 5.944 RESID 178 (F): HA 4.210 4.210 4.826 -0.616 RESID 178 (F): H 8.410 8.410 7.781 0.629 RESID 179 (V): N 120.330 120.330 120.887 -0.557 RESID 179 (V): HA 3.430 3.430 3.063 0.367 RESID 179 (V): CA 67.690 67.690 67.568 0.122 RESID 179 (V): H 8.900 8.900 7.593 1.307 RESID 180 (H): N 116.640 116.640 119.118 -2.478 RESID 180 (H): HA 4.310 4.310 4.020 0.290 RESID 180 (H): CA 59.330 59.330 59.870 -0.540 RESID 180 (H): H 8.370 8.370 8.053 0.317 RESID 181 (D): N 118.490 118.490 118.730 -0.240 RESID 181 (D): HA 4.550 4.550 4.254 0.296 RESID 181 (D): CA 57.170 57.170 56.925 0.245 RESID 181 (D): H 7.480 7.480 8.279 -0.799 RESID 182 (C): N 119.320 119.320 120.572 -1.252 RESID 182 (C): HA 4.680 4.680 4.105 0.575 RESID 182 (C): CA 58.460 58.460 62.281 -3.821 RESID 182 (C): H 8.080 8.080 8.033 0.047 RESID 183 (V): N 124.480 124.480 119.709 4.771 RESID 183 (V): HA 3.650 3.650 3.471 0.179 RESID 183 (V): CA 66.410 66.410 66.530 -0.120 RESID 183 (V): H 9.170 9.170 7.821 1.349 RESID 184 (N): N 116.530 116.530 118.318 -1.788 RESID 184 (N): HA 4.280 4.280 4.337 -0.057 RESID 184 (N): CA 56.650 56.650 56.297 0.353 RESID 184 (N): H 7.640 7.640 7.280 0.360 RESID 185 (I): N 117.850 117.850 118.687 -0.837 RESID 185 (I): HA 3.710 3.710 3.570 0.140 RESID 185 (I): CA 62.260 62.260 64.397 -2.137 RESID 185 (I): H 8.630 8.630 8.034 0.596 RESID 186 (T): N 117.980 117.980 116.503 1.477 RESID 186 (T): HA 4.020 4.020 3.976 0.044 RESID 186 (T): CA 68.820 68.820 66.799 2.021 RESID 186 (T): H 8.110 8.110 7.647 0.463 RESID 187 (V): N 120.320 120.320 121.428 -1.108 RESID 187 (V): HA 3.580 3.580 3.512 0.068 RESID 187 (V): CA 67.780 67.780 66.703 1.077 RESID 187 (V): H 8.700 8.700 8.584 0.116 RESID 188 (K): N 120.350 120.350 120.171 0.179 RESID 188 (K): HA 4.010 4.010 4.132 -0.122 RESID 188 (K): CA 59.670 59.670 58.904 0.766 RESID 188 (K): H 7.790 7.790 7.730 0.060 RESID 189 (Q): N 115.390 115.390 115.751 -0.361 RESID 189 (Q): HA 3.990 3.990 4.250 -0.260 RESID 189 (Q): CA 57.150 57.150 57.346 -0.196 RESID 189 (Q): H 8.140 8.140 7.703 0.437 RESID 190 (H): N 116.800 116.800 116.253 0.547 RESID 190 (H): HA 4.560 4.560 4.655 -0.095 RESID 190 (H): CA 58.100 58.100 58.136 -0.036 RESID 190 (H): H 7.800 7.800 8.273 -0.473 RESID 191 (T): N 110.420 110.420 110.952 -0.532 RESID 191 (T): HA 4.360 4.360 4.390 -0.030 RESID 191 (T): CA 62.960 62.960 63.066 -0.105 RESID 191 (T): H 7.910 7.910 8.130 -0.220 RESID 198 (G): N 108.970 108.970 109.013 -0.043 RESID 198 (G): CA 45.600 45.600 45.802 -0.202 RESID 198 (G): H 8.150 8.150 8.377 -0.227 RESID 199 (E): N 119.480 119.480 119.636 -0.156 RESID 199 (E): HA 4.210 4.210 4.408 -0.198 RESID 199 (E): CA 56.320 56.320 55.710 0.610 RESID 199 (E): H 8.000 8.000 7.718 0.282 RESID 200 (N): N 118.430 118.430 119.632 -1.202 RESID 200 (N): HA 4.580 4.580 4.773 -0.193 RESID 200 (N): CA 53.260 53.260 52.578 0.681 RESID 200 (N): H 8.410 8.410 8.108 0.302 RESID 201 (F): N 120.550 120.550 117.010 3.540 RESID 201 (F): HA 5.160 5.160 4.846 0.314 RESID 201 (F): CA 57.010 57.010 56.954 0.056 RESID 201 (F): H 8.270 8.270 8.254 0.016 RESID 202 (T): N 115.550 115.550 113.021 2.529 RESID 202 (T): HA 4.640 4.640 4.657 -0.017 RESID 202 (T): CA 60.420 60.420 60.026 0.394 RESID 202 (T): H 9.650 9.650 8.190 1.460 RESID 203 (E): N 119.810 119.810 121.257 -1.447 RESID 203 (E): HA 4.030 4.030 4.015 0.015 RESID 203 (E): CA 60.000 60.000 59.686 0.314 RESID 203 (E): H 9.090 9.090 9.025 0.065 RESID 204 (T): N 116.250 116.250 114.595 1.655 RESID 204 (T): HA 3.780 3.780 4.097 -0.317 RESID 204 (T): CA 66.760 66.760 65.599 1.161 RESID 204 (T): H 7.940 7.940 7.702 0.238 RESID 205 (D): N 119.350 119.350 122.677 -3.327 RESID 205 (D): HA 4.530 4.530 4.481 0.049 RESID 205 (D): CA 58.190 58.190 58.002 0.188 RESID 205 (D): H 7.530 7.530 7.657 -0.127 RESID 206 (I): N 118.970 118.970 118.831 0.139 RESID 206 (I): HA 3.440 3.440 3.691 -0.251 RESID 206 (I): CA 64.700 64.700 64.279 0.421 RESID 206 (I): H 8.090 8.090 8.140 -0.050 RESID 207 (K): N 119.450 119.450 119.643 -0.193 RESID 207 (K): HA 4.040 4.040 4.063 -0.023 RESID 207 (K): CA 59.270 59.270 59.410 -0.140 RESID 207 (K): H 7.730 7.730 7.340 0.390 RESID 208 (I): N 119.710 119.710 119.961 -0.251 RESID 208 (I): HA 3.590 3.590 3.835 -0.245 RESID 208 (I): CA 65.150 65.150 64.635 0.515 RESID 208 (I): H 7.950 7.950 7.322 0.628 RESID 209 (M): N 119.250 119.250 119.063 0.187 RESID 209 (M): HA 3.450 3.450 3.799 -0.349 RESID 209 (M): CA 60.010 60.010 59.549 0.461 RESID 209 (M): H 8.860 8.860 8.593 0.267 RESID 210 (E): N 117.310 117.310 118.084 -0.774 RESID 210 (E): HA 3.610 3.610 3.921 -0.311 RESID 210 (E): CA 60.730 60.730 59.616 1.114 RESID 210 (E): H 8.530 8.530 8.218 0.312 RESID 211 (R): N 117.840 117.840 119.206 -1.366 RESID 211 (R): HA 4.150 4.150 4.053 0.097 RESID 211 (R): CA 58.550 58.550 58.403 0.147 RESID 211 (R): H 7.190 7.190 7.462 -0.272 RESID 212 (V): N 120.270 120.270 120.701 -0.431 RESID 212 (V): HA 3.470 3.470 3.572 -0.102 RESID 212 (V): CA 66.320 66.320 65.603 0.717 RESID 212 (V): H 8.290 8.290 8.008 0.282 RESID 213 (V): N 119.290 119.290 119.397 -0.107 RESID 213 (V): HA 3.620 3.620 3.452 0.168 RESID 213 (V): CA 66.230 66.230 67.141 -0.911 RESID 213 (V): H 9.090 9.090 8.442 0.648 RESID 214 (E): N 121.240 121.240 119.222 2.018 RESID 214 (E): HA 3.540 3.540 3.863 -0.323 RESID 214 (E): CA 61.010 61.010 59.541 1.469 RESID 214 (E): H 8.060 8.060 7.705 0.355 RESID 215 (Q): N 114.670 114.670 117.304 -2.634 RESID 215 (Q): HA 3.940 3.940 3.976 -0.036 RESID 215 (Q): CA 58.590 58.590 58.138 0.452 RESID 215 (Q): H 7.110 7.110 8.091 -0.981 RESID 216 (M): N 119.420 119.420 119.322 0.098 RESID 216 (M): HA 4.120 4.120 4.138 -0.018 RESID 216 (M): CA 59.800 59.800 57.909 1.891 RESID 216 (M): H 7.930 7.930 7.534 0.396 RESID 217 (C): N 119.180 119.180 116.717 2.463 RESID 217 (C): HA 4.360 4.360 4.232 0.128 RESID 217 (C): CA 59.830 59.830 62.139 -2.309 RESID 217 (C): H 9.290 9.290 7.742 1.548 RESID 218 (I): N 123.830 123.830 119.639 4.191 RESID 218 (I): HA 3.480 3.480 3.885 -0.405 RESID 218 (I): CA 66.760 66.760 63.997 2.763 RESID 218 (I): H 8.290 8.290 7.177 1.113 RESID 219 (T): N 118.510 118.510 115.955 2.555 RESID 219 (T): HA 3.880 3.880 3.901 -0.021 RESID 219 (T): CA 67.270 67.270 66.107 1.163 RESID 219 (T): H 8.040 8.040 7.907 0.133 RESID 220 (Q): N 122.470 122.470 119.592 2.878 RESID 220 (Q): HA 3.620 3.620 4.027 -0.407 RESID 220 (Q): CA 58.570 58.570 57.322 1.248 RESID 220 (Q): H 8.800 8.800 7.644 1.156 RESID 221 (Y): N 120.710 120.710 121.609 -0.899 RESID 221 (Y): HA 2.880 2.880 4.134 -1.254 RESID 221 (Y): CA 62.150 62.150 61.402 0.748 RESID 221 (Y): H 8.580 8.580 8.308 0.272 RESID 222 (Q): N 119.940 119.940 116.967 2.973 RESID 222 (Q): HA 3.700 3.700 3.859 -0.159 RESID 222 (Q): CA 59.080 59.080 59.357 -0.277 RESID 222 (Q): H 8.190 8.190 8.024 0.166 RESID 223 (R): N 119.010 119.010 118.327 0.683 RESID 223 (R): HA 3.950 3.950 4.056 -0.106 RESID 223 (R): CA 59.290 59.290 58.590 0.700 RESID 223 (R): H 8.040 8.040 7.390 0.650 RESID 224 (E): N 117.730 117.730 119.244 -1.514 RESID 224 (E): HA 4.000 4.000 4.157 -0.157 RESID 224 (E): CA 57.720 57.720 58.204 -0.484 RESID 224 (E): H 8.300 8.300 8.596 -0.296 RESID 225 (S): N 115.010 115.010 116.152 -1.142 RESID 225 (S): HA 3.940 3.940 3.733 0.207 RESID 225 (S): CA 61.080 61.080 61.229 -0.149 RESID 225 (S): H 8.300 8.300 7.911 0.389 RESID 226 (Q): N 120.360 120.360 121.687 -1.327 RESID 226 (Q): HA 4.120 4.120 4.095 0.025 RESID 226 (Q): CA 57.900 57.900 58.749 -0.849 RESID 226 (Q): H 7.610 7.610 7.462 0.148 RESID 227 (A): N 120.990 120.990 120.498 0.492 RESID 227 (A): HA 4.140 4.140 4.096 0.044 RESID 227 (A): CA 53.870 53.870 54.381 -0.511 RESID 227 (A): H 7.590 7.590 7.462 0.129 RESID 228 (Y): N 118.640 118.640 118.219 0.421 RESID 228 (Y): HA 4.210 4.210 4.106 0.104 RESID 228 (Y): CA 59.880 59.880 61.187 -1.307 RESID 228 (Y): H 7.910 7.910 7.580 0.330 RESID 229 (Y): N 118.590 118.590 116.156 2.434 RESID 229 (Y): HA 4.340 4.340 3.934 0.406 RESID 229 (Y): CA 59.080 59.080 60.192 -1.112 RESID 229 (Y): H 7.860 7.860 7.910 -0.050 RESID 230 (Q): N 119.830 119.830 118.938 0.892 RESID 230 (Q): HA 4.210 4.210 4.285 -0.075 RESID 230 (Q): CA 56.230 56.230 55.655 0.575 RESID 230 (Q): H 7.910 7.910 7.555 0.355 RESID 231 (R): N 120.870 120.870 125.387 -4.517 RESID 231 (R): HA 4.220 4.220 4.132 0.088 RESID 231 (R): CA 56.720 56.720 56.660 0.060 RESID 231 (R): H 7.970 7.970 8.537 -0.567 RESID 232 (G): N 109.490 109.490 112.323 -2.833 RESID 232 (G): CA 45.090 45.090 44.265 0.825 RESID 233 (A): N 124.100 124.100 122.985 1.115 RESID 233 (A): HA 4.340 4.340 4.378 -0.038 RESID 233 (A): CA 52.330 52.330 52.410 -0.080 RESID 233 (A): H 8.070 8.070 8.266 -0.196 N HA C CA CB H RESID 94 (L): 3.466 -0.461 ----- 0.199 ----- -0.032 RESID 95 (V): 2.519 0.041 ----- -1.009 ----- -0.254 RESID 96 (P): ----- -0.151 ----- 0.734 ----- ----- RESID 97 (R): 2.212 -0.046 ----- -0.271 ----- -0.034 RESID 98 (G): -1.094 ----- ----- -0.026 ----- -0.062 RESID 99 (S): -1.485 -0.069 ----- -0.278 ----- 0.260 RESID 100 (H): -5.935 0.035 ----- -0.590 ----- 0.049 RESID 101 (M): -1.760 -0.102 ----- 1.101 ----- -0.019 RESID 102 (S): -2.814 0.023 ----- -0.260 ----- -0.167 RESID 103 (N): -3.065 -0.026 ----- -0.319 ----- 0.085 RESID 104 (K): -2.656 -0.090 ----- 0.780 ----- -0.081 RESID 105 (P): ----- -0.214 ----- 0.197 ----- ----- RESID 106 (S): 0.951 -0.357 ----- 0.286 ----- -0.063 RESID 107 (K): 1.901 -0.018 ----- -0.740 ----- -0.071 RESID 108 (P): ----- -0.158 ----- 0.199 ----- ----- RESID 109 (K): 2.470 -0.234 ----- 1.008 ----- 0.206 RESID 110 (T): 0.452 -0.218 ----- -0.455 ----- -0.104 RESID 111 (N): -1.012 -0.456 ----- -0.334 ----- -0.150 RESID 112 (M): 2.791 -0.622 ----- 0.486 ----- -0.126 RESID 113 (K): -1.751 -0.486 ----- -0.379 ----- -0.592 RESID 114 (H): 1.174 -0.118 ----- -0.113 ----- 0.201 RESID 115 (V): 3.875 -0.373 ----- 0.232 ----- -0.174 RESID 116 (A): 0.616 -0.384 ----- 0.085 ----- 0.041 RESID 117 (G): -0.748 ----- ----- -0.631 ----- 0.129 RESID 118 (A): 0.585 -1.119 ----- 0.537 ----- -2.065 RESID 119 (A): 0.805 -0.540 ----- 0.488 ----- -0.083 RESID 120 (A): 0.281 -0.568 ----- -0.072 ----- -0.209 RESID 121 (A): -0.206 -0.562 ----- 0.797 ----- -0.257 RESID 122 (G): -0.409 ----- ----- -0.066 ----- 0.029 RESID 123 (A): -5.235 -0.452 ----- -0.030 ----- -0.044 RESID 124 (V): -2.662 -0.369 ----- -0.003 ----- -0.207 RESID 125 (V): 0.665 -0.395 ----- 0.376 ----- -0.195 RESID 126 (G): -0.996 ----- ----- 0.309 ----- -0.042 RESID 127 (G): -0.423 ----- ----- 0.662 ----- 0.437 RESID 128 (L): -0.870 0.007 ----- -0.916 ----- 0.014 RESID 129 (G): 4.009 ----- ----- 1.980 ----- 0.515 RESID 130 (G): -0.439 ----- ----- 0.250 ----- 1.278 RESID 131 (Y): -3.360 -0.225 ----- 2.414 ----- -0.118 RESID 132 (M): -3.353 0.275 ----- -2.358 ----- 0.531 RESID 133 (L): -3.761 -0.033 ----- 0.020 ----- -0.066 RESID 134 (G): 4.421 ----- ----- 0.110 ----- 0.490 RESID 135 (S): 0.370 -0.322 ----- 1.510 ----- 0.051 RESID 136 (V): 1.691 -0.077 ----- 0.346 ----- 0.342 RESID 137 (M): 1.875 0.041 ----- -1.045 ----- 0.675 RESID 138 (S): -1.923 -0.355 ----- 0.171 ----- -0.292 RESID 139 (R): 3.785 -0.378 ----- 1.399 ----- 0.748 RESID 140 (P): ----- -0.249 ----- -0.601 ----- ----- RESID 141 (L): 7.073 -0.216 ----- -0.506 ----- 0.168 RESID 142 (I): 3.183 -0.254 ----- -0.409 ----- -0.317 RESID 143 (H): -5.741 0.074 ----- -1.286 ----- -0.168 RESID 144 (F): -0.286 -0.200 ----- 1.528 ----- 1.697 RESID 145 (G): 3.647 ----- ----- 0.720 ----- 0.289 RESID 146 (N): -5.791 -0.031 ----- -0.168 ----- -1.001 RESID 147 (D): 3.225 -0.204 ----- 1.245 ----- 0.249 RESID 148 (Y): -0.059 0.016 ----- 0.029 ----- 0.053 RESID 149 (E): 1.836 -0.287 ----- 0.617 ----- -0.441 RESID 150 (D): -1.776 0.343 ----- 1.872 ----- 0.009 RESID 151 (R): 0.083 0.084 ----- -0.205 ----- -0.133 RESID 152 (Y): 1.387 -0.092 ----- 0.091 ----- 0.203 RESID 153 (Y): -1.560 0.033 ----- 0.716 ----- 1.326 RESID 154 (R): 0.765 0.036 ----- 0.992 ----- -0.190 RESID 155 (E): -2.940 -0.021 ----- -0.571 ----- 0.295 RESID 156 (N): -1.684 0.385 ----- 1.108 ----- -0.572 RESID 157 (M): -0.530 -0.245 ----- 0.866 ----- 0.377 RESID 158 (Y): 1.620 -0.113 ----- 0.861 ----- -0.057 RESID 159 (R): -1.015 0.259 ----- -1.211 ----- 0.290 RESID 160 (Y): 4.265 -0.144 ----- 0.891 ----- 0.373 RESID 161 (P): ----- -0.127 ----- 0.844 ----- ----- RESID 162 (N): -0.581 -0.128 ----- -1.739 ----- -0.024 RESID 163 (Q): -6.125 0.213 ----- -2.161 ----- -0.728 RESID 164 (V): -6.162 0.698 ----- -1.830 ----- 0.504 RESID 165 (Y): -2.992 1.006 ----- -1.063 ----- -0.146 RESID 166 (Y): -6.969 -0.223 ----- -0.288 ----- 0.330 RESID 167 (R): 1.059 ----- ----- 1.750 ----- -0.166 RESID 168 (P): ----- 0.024 ----- 1.123 ----- ----- RESID 169 (V): 1.066 0.450 ----- 0.588 ----- 0.501 RESID 170 (D): ----- ----- ----- 0.840 ----- ----- RESID 171 (Q): -0.493 ----- ----- ----- ----- -0.729 RESID 174 (N): ----- ----- ----- -0.611 ----- ----- RESID 175 (Q): 0.613 -0.813 ----- 0.242 ----- 0.259 RESID 176 (N): -0.880 0.077 ----- 0.784 ----- 0.004 RESID 177 (N): 0.056 0.151 ----- -0.056 ----- 0.850 RESID 178 (F): 5.944 -0.616 ----- ----- ----- 0.629 RESID 179 (V): -0.557 0.367 ----- 0.122 ----- 1.307 RESID 180 (H): -2.478 0.290 ----- -0.540 ----- 0.317 RESID 181 (D): -0.240 0.296 ----- 0.245 ----- -0.799 RESID 182 (C): -1.252 0.575 ----- -3.821 ----- 0.047 RESID 183 (V): 4.771 0.179 ----- -0.120 ----- 1.349 RESID 184 (N): -1.788 -0.057 ----- 0.353 ----- 0.360 RESID 185 (I): -0.837 0.140 ----- -2.137 ----- 0.596 RESID 186 (T): 1.477 0.044 ----- 2.021 ----- 0.463 RESID 187 (V): -1.108 0.068 ----- 1.077 ----- 0.116 RESID 188 (K): 0.179 -0.122 ----- 0.766 ----- 0.060 RESID 189 (Q): -0.361 -0.260 ----- -0.196 ----- 0.437 RESID 190 (H): 0.547 -0.095 ----- -0.036 ----- -0.473 RESID 191 (T): -0.532 -0.030 ----- -0.105 ----- -0.220 RESID 198 (G): -0.043 ----- ----- -0.202 ----- -0.227 RESID 199 (E): -0.156 -0.198 ----- 0.610 ----- 0.282 RESID 200 (N): -1.202 -0.193 ----- 0.681 ----- 0.302 RESID 201 (F): 3.540 0.314 ----- 0.056 ----- 0.016 RESID 202 (T): 2.529 -0.017 ----- 0.394 ----- 1.460 RESID 203 (E): -1.447 0.015 ----- 0.314 ----- 0.065 RESID 204 (T): 1.655 -0.317 ----- 1.161 ----- 0.238 RESID 205 (D): -3.327 0.049 ----- 0.188 ----- -0.127 RESID 206 (I): 0.139 -0.251 ----- 0.421 ----- -0.050 RESID 207 (K): -0.193 -0.023 ----- -0.140 ----- 0.390 RESID 208 (I): -0.251 -0.245 ----- 0.515 ----- 0.628 RESID 209 (M): 0.187 -0.349 ----- 0.461 ----- 0.267 RESID 210 (E): -0.774 -0.311 ----- 1.114 ----- 0.312 RESID 211 (R): -1.366 0.097 ----- 0.147 ----- -0.272 RESID 212 (V): -0.431 -0.102 ----- 0.717 ----- 0.282 RESID 213 (V): -0.107 0.168 ----- -0.911 ----- 0.648 RESID 214 (E): 2.018 -0.323 ----- 1.469 ----- 0.355 RESID 215 (Q): -2.634 -0.036 ----- 0.452 ----- -0.981 RESID 216 (M): 0.098 -0.018 ----- 1.891 ----- 0.396 RESID 217 (C): 2.463 0.128 ----- -2.309 ----- 1.548 RESID 218 (I): 4.191 -0.405 ----- 2.763 ----- 1.113 RESID 219 (T): 2.555 -0.021 ----- 1.163 ----- 0.133 RESID 220 (Q): 2.878 -0.407 ----- 1.248 ----- 1.156 RESID 221 (Y): -0.899 -1.254 ----- 0.748 ----- 0.272 RESID 222 (Q): 2.973 -0.159 ----- -0.277 ----- 0.166 RESID 223 (R): 0.683 -0.106 ----- 0.700 ----- 0.650 RESID 224 (E): -1.514 -0.157 ----- -0.484 ----- -0.296 RESID 225 (S): -1.142 0.207 ----- -0.149 ----- 0.389 RESID 226 (Q): -1.327 0.025 ----- -0.849 ----- 0.148 RESID 227 (A): 0.492 0.044 ----- -0.511 ----- 0.129 RESID 228 (Y): 0.421 0.104 ----- -1.307 ----- 0.330 RESID 229 (Y): 2.434 0.406 ----- -1.112 ----- -0.050 RESID 230 (Q): 0.892 -0.075 ----- 0.575 ----- 0.355 RESID 231 (R): -4.517 0.088 ----- 0.060 ----- -0.567 RESID 232 (G): -2.833 ----- ----- 0.825 ----- ----- RESID 233 (A): 1.115 -0.038 ----- -0.080 ----- -0.196 DATA CS_STAT_INFO N RMS: 2.554 ppm Count: 125 Average Difference: 0.094 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 141 Average Difference: 0.076 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 131 Average Difference: -0.153 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 125 Average Difference: -0.141 +/- 0.519 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 111.496 -0.906 RESID 93 (G): CA 45.090 45.090 45.082 0.008 RESID 93 (G): H 8.400 8.400 8.217 0.183 RESID 94 (L): N 121.830 121.830 122.610 -0.780 RESID 94 (L): HA 4.350 4.350 4.570 -0.220 RESID 94 (L): CA 54.930 54.930 55.268 -0.338 RESID 94 (L): H 8.090 8.090 8.383 -0.293 RESID 95 (V): N 123.650 123.650 125.246 -1.596 RESID 95 (V): HA 4.390 4.390 4.286 0.104 RESID 95 (V): CA 59.790 59.790 60.523 -0.733 RESID 95 (V): H 8.190 8.190 8.326 -0.136 RESID 96 (P): HA 4.400 4.400 4.624 -0.224 RESID 96 (P): CA 63.090 63.090 62.492 0.598 RESID 97 (R): N 122.070 122.070 120.578 1.492 RESID 97 (R): HA 4.300 4.300 4.248 0.052 RESID 97 (R): CA 56.330 56.330 56.810 -0.480 RESID 97 (R): H 8.480 8.480 8.391 0.089 RESID 98 (G): N 110.220 110.220 111.547 -1.327 RESID 98 (G): CA 45.110 45.110 44.716 0.394 RESID 98 (G): H 8.450 8.450 8.383 0.067 RESID 99 (S): N 115.430 115.430 116.320 -0.890 RESID 99 (S): HA 4.410 4.410 4.526 -0.116 RESID 99 (S): CA 58.260 58.260 57.387 0.873 RESID 99 (S): H 8.210 8.210 7.707 0.503 RESID 100 (H): N 120.530 120.530 125.796 -5.266 RESID 100 (H): HA 4.710 4.710 4.791 -0.081 RESID 100 (H): CA 55.450 55.450 55.585 -0.135 RESID 100 (H): H 8.580 8.580 8.585 -0.005 RESID 101 (M): N 121.880 121.880 125.020 -3.140 RESID 101 (M): HA 4.470 4.470 4.466 0.004 RESID 101 (M): CA 55.420 55.420 56.377 -0.957 RESID 101 (M): H 8.360 8.360 8.817 -0.457 RESID 102 (S): N 117.310 117.310 116.091 1.219 RESID 102 (S): HA 4.440 4.440 4.969 -0.529 RESID 102 (S): CA 58.130 58.130 57.535 0.595 RESID 102 (S): H 8.420 8.420 8.575 -0.155 RESID 103 (N): N 121.190 121.190 119.765 1.425 RESID 103 (N): HA 4.720 4.720 5.100 -0.380 RESID 103 (N): CA 52.960 52.960 52.528 0.432 RESID 103 (N): H 8.460 8.460 8.498 -0.038 RESID 104 (K): N 122.860 122.860 120.926 1.934 RESID 104 (K): HA 4.590 4.590 4.603 -0.013 RESID 104 (K): CA 54.130 54.130 55.102 -0.972 RESID 104 (K): H 8.270 8.270 8.656 -0.386 RESID 105 (P): HA 4.450 4.450 4.701 -0.251 RESID 105 (P): CA 63.070 63.070 62.625 0.445 RESID 106 (S): N 117.030 117.030 113.730 3.300 RESID 106 (S): HA 4.430 4.430 4.716 -0.286 RESID 106 (S): CA 58.040 58.040 57.398 0.642 RESID 106 (S): H 8.460 8.460 8.489 -0.029 RESID 107 (K): N 124.250 124.250 122.667 1.583 RESID 107 (K): HA 4.620 4.620 4.638 -0.018 RESID 107 (K): CA 54.150 54.150 54.722 -0.572 RESID 107 (K): H 8.350 8.350 8.323 0.027 RESID 108 (P): HA 4.410 4.410 4.467 -0.057 RESID 108 (P): CA 63.010 63.010 63.003 0.007 RESID 109 (K): N 122.100 122.100 121.077 1.023 RESID 109 (K): HA 4.330 4.330 4.804 -0.474 RESID 109 (K): CA 56.320 56.320 55.831 0.489 RESID 109 (K): H 8.520 8.520 8.756 -0.236 RESID 110 (T): N 115.400 115.400 115.951 -0.551 RESID 110 (T): HA 4.320 4.320 4.589 -0.269 RESID 110 (T): CA 61.600 61.600 61.746 -0.146 RESID 110 (T): H 8.140 8.140 8.608 -0.468 RESID 111 (N): N 121.410 121.410 123.173 -1.763 RESID 111 (N): HA 4.720 4.720 4.850 -0.130 RESID 111 (N): CA 53.030 53.030 52.845 0.185 RESID 111 (N): H 8.540 8.540 8.557 -0.017 RESID 112 (M): N 121.350 121.350 123.047 -1.697 RESID 112 (M): HA 4.430 4.430 4.580 -0.150 RESID 112 (M): CA 55.380 55.380 55.865 -0.485 RESID 112 (M): H 8.350 8.350 8.523 -0.173 RESID 113 (K): N 122.440 122.440 126.469 -4.029 RESID 113 (K): HA 4.240 4.240 4.658 -0.418 RESID 113 (K): CA 56.310 56.310 56.704 -0.394 RESID 113 (K): H 8.300 8.300 8.559 -0.259 RESID 114 (H): N 120.690 120.690 122.098 -1.408 RESID 114 (H): HA 4.680 4.680 4.933 -0.253 RESID 114 (H): CA 55.240 55.240 55.487 -0.247 RESID 114 (H): H 8.500 8.500 8.548 -0.048 RESID 115 (V): N 122.760 122.760 120.727 2.033 RESID 115 (V): HA 4.080 4.080 4.314 -0.234 RESID 115 (V): CA 61.950 61.950 62.125 -0.175 RESID 115 (V): H 8.180 8.180 8.432 -0.252 RESID 116 (A): N 128.280 128.280 129.095 -0.815 RESID 116 (A): HA 4.290 4.290 4.609 -0.319 RESID 116 (A): CA 52.530 52.530 51.787 0.743 RESID 116 (A): H 8.460 8.460 8.308 0.152 RESID 117 (G): N 108.690 108.690 107.622 1.068 RESID 117 (G): CA 45.040 45.040 45.380 -0.340 RESID 117 (G): H 8.370 8.370 8.306 0.064 RESID 118 (A): N 123.840 123.840 122.929 0.911 RESID 118 (A): HA 4.280 4.280 4.941 -0.661 RESID 118 (A): CA 52.410 52.410 51.738 0.672 RESID 118 (A): H 8.140 8.140 7.881 0.259 RESID 119 (A): N 123.300 123.300 123.366 -0.066 RESID 119 (A): HA 4.260 4.260 4.708 -0.448 RESID 119 (A): CA 52.320 52.320 52.063 0.257 RESID 119 (A): H 8.290 8.290 8.392 -0.102 RESID 120 (A): N 123.370 123.370 123.534 -0.164 RESID 120 (A): HA 4.250 4.250 4.497 -0.247 RESID 120 (A): CA 52.290 52.290 51.958 0.333 RESID 120 (A): H 8.210 8.210 8.357 -0.147 RESID 121 (A): N 123.340 123.340 124.842 -1.502 RESID 121 (A): HA 4.280 4.280 4.710 -0.430 RESID 121 (A): CA 52.600 52.600 51.932 0.668 RESID 121 (A): H 8.240 8.240 8.385 -0.145 RESID 122 (G): N 107.920 107.920 108.069 -0.149 RESID 122 (G): CA 45.040 45.040 45.623 -0.583 RESID 122 (G): H 8.270 8.270 8.385 -0.115 RESID 123 (A): N 123.510 123.510 124.853 -1.343 RESID 123 (A): HA 4.340 4.340 4.454 -0.114 RESID 123 (A): CA 52.230 52.230 52.009 0.221 RESID 123 (A): H 8.060 8.060 8.260 -0.200 RESID 124 (V): N 119.700 119.700 122.429 -2.729 RESID 124 (V): HA 4.100 4.100 4.396 -0.296 RESID 124 (V): CA 62.240 62.240 61.853 0.387 RESID 124 (V): H 8.130 8.130 8.230 -0.100 RESID 125 (V): N 124.750 124.750 123.973 0.777 RESID 125 (V): HA 4.080 4.080 4.194 -0.114 RESID 125 (V): CA 62.520 62.520 62.872 -0.352 RESID 125 (V): H 8.260 8.260 8.488 -0.228 RESID 126 (G): N 113.270 113.270 114.279 -1.009 RESID 126 (G): CA 45.240 45.240 45.225 0.015 RESID 126 (G): H 8.550 8.550 8.737 -0.187 RESID 127 (G): N 108.440 108.440 108.875 -0.435 RESID 127 (G): CA 45.260 45.260 44.946 0.314 RESID 127 (G): H 8.260 8.260 8.333 -0.073 RESID 128 (L): N 121.690 121.690 121.429 0.261 RESID 128 (L): HA 4.350 4.350 4.541 -0.191 RESID 128 (L): CA 54.850 54.850 54.338 0.512 RESID 128 (L): H 8.200 8.200 8.003 0.197 RESID 129 (G): N 109.760 109.760 108.033 1.727 RESID 129 (G): CA 46.130 46.130 44.383 1.747 RESID 129 (G): H 8.510 8.510 8.007 0.503 RESID 130 (G): N 109.030 109.030 108.943 0.087 RESID 130 (G): CA 45.090 45.090 44.589 0.501 RESID 130 (G): H 8.330 8.330 6.980 1.350 RESID 131 (Y): N 117.720 117.720 120.856 -3.136 RESID 131 (Y): HA 4.450 4.450 4.660 -0.210 RESID 131 (Y): CA 58.020 58.020 55.420 2.600 RESID 131 (Y): H 7.750 7.750 7.833 -0.083 RESID 132 (M): N 121.170 121.170 124.966 -3.796 RESID 132 (M): HA 4.520 4.520 4.200 0.320 RESID 132 (M): CA 53.620 53.620 56.205 -2.585 RESID 132 (M): H 9.070 9.070 8.398 0.672 RESID 133 (L): N 121.230 121.230 121.743 -0.513 RESID 133 (L): HA 4.500 4.500 5.079 -0.579 RESID 133 (L): CA 53.250 53.250 51.475 1.775 RESID 133 (L): H 8.060 8.060 7.925 0.135 RESID 134 (G): N 114.860 114.860 105.857 9.003 RESID 134 (G): CA 44.810 44.810 44.530 0.280 RESID 134 (G): H 9.350 9.350 8.302 1.048 RESID 135 (S): N 113.130 113.130 115.021 -1.891 RESID 135 (S): HA 4.440 4.440 4.445 -0.005 RESID 135 (S): CA 58.390 58.390 57.974 0.416 RESID 135 (S): H 8.290 8.290 8.130 0.160 RESID 136 (V): N 121.920 121.920 118.499 3.421 RESID 136 (V): HA 4.040 4.040 3.741 0.299 RESID 136 (V): CA 64.070 64.070 63.291 0.779 RESID 136 (V): H 8.460 8.460 8.802 -0.342 RESID 137 (M): N 126.160 126.160 119.991 6.169 RESID 137 (M): HA 4.780 4.780 4.703 0.077 RESID 137 (M): CA 53.730 53.730 55.066 -1.336 RESID 137 (M): H 8.860 8.860 7.750 1.110 RESID 138 (S): N 116.210 116.210 119.203 -2.993 RESID 138 (S): HA 4.310 4.310 4.548 -0.238 RESID 138 (S): CA 58.660 58.660 57.688 0.972 RESID 138 (S): H 8.400 8.400 8.749 -0.349 RESID 139 (R): N 126.130 126.130 122.960 3.170 RESID 139 (R): HA 4.400 4.400 4.341 0.059 RESID 139 (R): CA 54.970 54.970 55.562 -0.591 RESID 139 (R): H 8.620 8.620 8.084 0.536 RESID 140 (P): HA 4.360 4.360 4.487 -0.127 RESID 140 (P): CA 62.440 62.440 63.010 -0.570 RESID 141 (L): N 125.170 125.170 120.334 4.836 RESID 141 (L): HA 4.550 4.550 4.621 -0.071 RESID 141 (L): CA 54.310 54.310 55.074 -0.764 RESID 141 (L): H 8.680 8.680 8.744 -0.064 RESID 142 (I): N 122.270 122.270 118.289 3.981 RESID 142 (I): HA 3.920 3.920 4.138 -0.218 RESID 142 (I): CA 59.500 59.500 60.231 -0.731 RESID 142 (I): H 6.950 6.950 7.368 -0.418 RESID 143 (H): N 121.930 121.930 127.116 -5.186 RESID 143 (H): HA 4.920 4.920 4.761 0.159 RESID 143 (H): CA 54.050 54.050 55.048 -0.998 RESID 143 (H): H 8.300 8.300 8.346 -0.046 RESID 144 (F): N 125.280 125.280 126.434 -1.154 RESID 144 (F): HA 4.200 4.200 4.350 -0.150 RESID 144 (F): CA 59.880 59.880 59.025 0.855 RESID 144 (F): H 10.290 10.290 8.981 1.309 RESID 145 (G): N 108.730 108.730 106.719 2.011 RESID 145 (G): CA 45.640 45.640 44.816 0.824 RESID 145 (G): H 9.010 9.010 8.752 0.258 RESID 146 (N): N 114.440 114.440 120.327 -5.887 RESID 146 (N): HA 4.840 4.840 4.757 0.083 RESID 146 (N): CA 52.550 52.550 53.540 -0.990 RESID 146 (N): H 7.260 7.260 8.388 -1.128 RESID 147 (D): N 123.420 123.420 120.037 3.383 RESID 147 (D): HA 4.410 4.410 4.588 -0.178 RESID 147 (D): CA 57.780 57.780 57.330 0.450 RESID 147 (D): H 8.960 8.960 8.643 0.317 RESID 148 (Y): N 120.140 120.140 121.559 -1.419 RESID 148 (Y): HA 4.200 4.200 4.321 -0.121 RESID 148 (Y): CA 61.690 61.690 61.391 0.299 RESID 148 (Y): H 8.370 8.370 8.213 0.157 RESID 149 (E): N 119.660 119.660 116.737 2.923 RESID 149 (E): HA 3.530 3.530 3.801 -0.271 RESID 149 (E): CA 59.790 59.790 60.184 -0.394 RESID 149 (E): H 8.310 8.310 8.954 -0.644 RESID 150 (D): N 118.270 118.270 119.717 -1.447 RESID 150 (D): HA 4.680 4.680 4.441 0.239 RESID 150 (D): CA 58.530 58.530 56.744 1.786 RESID 150 (D): H 7.990 7.990 7.585 0.405 RESID 151 (R): N 120.120 120.120 119.958 0.162 RESID 151 (R): HA 3.980 3.980 3.879 0.101 RESID 151 (R): CA 59.400 59.400 59.981 -0.581 RESID 151 (R): H 8.080 8.080 8.294 -0.214 RESID 152 (Y): N 121.190 121.190 120.044 1.146 RESID 152 (Y): HA 3.840 3.840 3.919 -0.079 RESID 152 (Y): CA 61.980 61.980 61.778 0.202 RESID 152 (Y): H 8.440 8.440 8.370 0.070 RESID 153 (Y): N 119.240 119.240 120.172 -0.932 RESID 153 (Y): HA 4.270 4.270 4.271 -0.001 RESID 153 (Y): CA 61.330 61.330 61.108 0.222 RESID 153 (Y): H 8.800 8.800 7.378 1.422 RESID 154 (R): N 116.780 116.780 116.163 0.617 RESID 154 (R): HA 3.670 3.670 3.714 -0.044 RESID 154 (R): CA 59.750 59.750 58.598 1.152 RESID 154 (R): H 7.650 7.650 8.277 -0.627 RESID 155 (E): N 115.760 115.760 119.738 -3.978 RESID 155 (E): HA 4.080 4.080 4.101 -0.021 RESID 155 (E): CA 58.060 58.060 58.912 -0.852 RESID 155 (E): H 8.000 8.000 8.343 -0.343 RESID 156 (N): N 115.180 115.180 116.372 -1.192 RESID 156 (N): HA 4.610 4.610 4.266 0.344 RESID 156 (N): CA 54.340 54.340 52.974 1.366 RESID 156 (N): H 7.550 7.550 8.035 -0.485 RESID 157 (M): N 119.090 119.090 119.913 -0.823 RESID 157 (M): HA 3.640 3.640 3.891 -0.251 RESID 157 (M): CA 59.900 59.900 58.758 1.142 RESID 157 (M): H 7.550 7.550 7.227 0.323 RESID 158 (Y): N 114.330 114.330 112.812 1.518 RESID 158 (Y): HA 4.190 4.190 4.351 -0.161 RESID 158 (Y): CA 59.150 59.150 57.934 1.216 RESID 158 (Y): H 7.580 7.580 7.531 0.049 RESID 159 (R): N 118.600 118.600 119.723 -1.123 RESID 159 (R): HA 4.050 4.050 3.830 0.220 RESID 159 (R): CA 56.310 56.310 57.501 -1.190 RESID 159 (R): H 7.540 7.540 7.285 0.255 RESID 160 (Y): N 119.820 119.820 114.738 5.082 RESID 160 (Y): HA 4.930 4.930 5.084 -0.154 RESID 160 (Y): CA 54.140 54.140 53.478 0.662 RESID 160 (Y): H 7.400 7.400 7.005 0.395 RESID 161 (P): HA 4.460 4.460 4.572 -0.112 RESID 161 (P): CA 63.580 63.580 62.735 0.845 RESID 162 (N): N 115.480 115.480 116.304 -0.824 RESID 162 (N): HA 4.670 4.670 4.769 -0.099 RESID 162 (N): CA 51.570 51.570 53.384 -1.814 RESID 162 (N): H 8.500 8.500 8.560 -0.060 RESID 163 (Q): N 112.870 112.870 120.079 -7.209 RESID 163 (Q): HA 4.530 4.530 4.364 0.166 RESID 163 (Q): CA 54.240 54.240 56.498 -2.258 RESID 163 (Q): H 7.300 7.300 8.039 -0.739 RESID 164 (V): N 112.970 112.970 119.803 -6.833 RESID 164 (V): HA 4.920 4.920 4.264 0.655 RESID 164 (V): CA 58.770 58.770 61.121 -2.351 RESID 164 (V): H 8.610 8.610 8.057 0.553 RESID 165 (Y): N 121.190 121.190 125.987 -4.797 RESID 165 (Y): HA 5.570 5.570 4.551 1.019 RESID 165 (Y): CA 57.040 57.040 57.706 -0.666 RESID 165 (Y): H 8.430 8.430 8.991 -0.561 RESID 166 (Y): N 111.090 111.090 118.200 -7.110 RESID 166 (Y): HA 4.810 4.810 5.100 -0.290 RESID 166 (Y): CA 55.940 55.940 55.638 0.302 RESID 166 (Y): H 8.550 8.550 8.345 0.205 RESID 167 (R): N 121.560 121.560 120.455 1.105 RESID 167 (R): CA 54.440 54.440 52.335 2.105 RESID 167 (R): H 8.450 8.450 8.746 -0.296 RESID 168 (P): HA 4.560 4.560 4.428 0.132 RESID 168 (P): CA 63.550 63.550 61.755 1.795 RESID 169 (V): N 119.190 119.190 117.444 1.746 RESID 169 (V): HA 4.220 4.220 4.184 0.036 RESID 169 (V): CA 63.520 63.520 61.192 2.328 RESID 169 (V): H 8.580 8.580 8.560 0.020 RESID 170 (D): CA 54.400 54.400 53.976 0.424 RESID 171 (Q): N 115.590 115.590 120.309 -4.719 RESID 171 (Q): H 8.220 8.220 7.823 0.397 RESID 174 (N): CA 52.380 52.380 52.717 -0.337 RESID 175 (Q): N 119.820 119.820 118.484 1.336 RESID 175 (Q): HA 2.980 2.980 3.742 -0.762 RESID 175 (Q): CA 59.070 59.070 59.103 -0.033 RESID 175 (Q): H 8.620 8.620 8.341 0.279 RESID 176 (N): N 117.320 117.320 118.208 -0.888 RESID 176 (N): HA 4.230 4.230 4.181 0.049 RESID 176 (N): CA 56.490 56.490 55.663 0.827 RESID 176 (N): H 8.400 8.400 8.352 0.048 RESID 177 (N): N 118.470 118.470 118.742 -0.272 RESID 177 (N): HA 4.560 4.560 4.420 0.140 RESID 177 (N): CA 56.160 56.160 56.274 -0.114 RESID 177 (N): H 8.590 8.590 8.137 0.453 RESID 178 (F): N 121.170 121.170 115.204 5.966 RESID 178 (F): HA 4.210 4.210 4.887 -0.677 RESID 178 (F): H 8.410 8.410 7.809 0.601 RESID 179 (V): N 120.330 120.330 119.746 0.584 RESID 179 (V): HA 3.430 3.430 3.238 0.192 RESID 179 (V): CA 67.690 67.690 65.814 1.876 RESID 179 (V): H 8.900 8.900 7.578 1.322 RESID 180 (H): N 116.640 116.640 118.942 -2.302 RESID 180 (H): HA 4.310 4.310 4.108 0.202 RESID 180 (H): CA 59.330 59.330 60.488 -1.158 RESID 180 (H): H 8.370 8.370 8.085 0.285 RESID 181 (D): N 118.490 118.490 118.462 0.028 RESID 181 (D): HA 4.550 4.550 4.389 0.161 RESID 181 (D): CA 57.170 57.170 56.052 1.118 RESID 181 (D): H 7.480 7.480 7.786 -0.306 RESID 182 (C): N 119.320 119.320 119.916 -0.596 RESID 182 (C): HA 4.680 4.680 4.611 0.069 RESID 182 (C): CA 58.460 58.460 62.085 -3.625 RESID 182 (C): H 8.080 8.080 8.060 0.020 RESID 183 (V): N 124.480 124.480 118.796 5.684 RESID 183 (V): HA 3.650 3.650 3.700 -0.050 RESID 183 (V): CA 66.410 66.410 65.749 0.661 RESID 183 (V): H 9.170 9.170 7.642 1.528 RESID 184 (N): N 116.530 116.530 118.715 -2.185 RESID 184 (N): HA 4.280 4.280 4.366 -0.086 RESID 184 (N): CA 56.650 56.650 56.427 0.223 RESID 184 (N): H 7.640 7.640 7.370 0.270 RESID 185 (I): N 117.850 117.850 118.516 -0.666 RESID 185 (I): HA 3.710 3.710 3.798 -0.088 RESID 185 (I): CA 62.260 62.260 63.326 -1.066 RESID 185 (I): H 8.630 8.630 8.125 0.505 RESID 186 (T): N 117.980 117.980 117.629 0.351 RESID 186 (T): HA 4.020 4.020 4.275 -0.255 RESID 186 (T): CA 68.820 68.820 67.078 1.742 RESID 186 (T): H 8.110 8.110 7.816 0.294 RESID 187 (V): N 120.320 120.320 119.846 0.474 RESID 187 (V): HA 3.580 3.580 3.692 -0.112 RESID 187 (V): CA 67.780 67.780 67.439 0.341 RESID 187 (V): H 8.700 8.700 8.657 0.043 RESID 188 (K): N 120.350 120.350 118.643 1.707 RESID 188 (K): HA 4.010 4.010 4.078 -0.068 RESID 188 (K): CA 59.670 59.670 59.246 0.424 RESID 188 (K): H 7.790 7.790 7.390 0.400 RESID 189 (Q): N 115.390 115.390 114.696 0.694 RESID 189 (Q): HA 3.990 3.990 4.220 -0.230 RESID 189 (Q): CA 57.150 57.150 57.756 -0.606 RESID 189 (Q): H 8.140 8.140 7.935 0.205 RESID 190 (H): N 116.800 116.800 118.079 -1.279 RESID 190 (H): HA 4.560 4.560 4.518 0.042 RESID 190 (H): CA 58.100 58.100 58.282 -0.182 RESID 190 (H): H 7.800 7.800 8.106 -0.306 RESID 191 (T): N 110.420 110.420 110.131 0.289 RESID 191 (T): HA 4.360 4.360 4.268 0.092 RESID 191 (T): CA 62.960 62.960 62.118 0.842 RESID 191 (T): H 7.910 7.910 7.798 0.112 RESID 198 (G): N 108.970 108.970 108.956 0.014 RESID 198 (G): CA 45.600 45.600 46.287 -0.687 RESID 198 (G): H 8.150 8.150 8.556 -0.406 RESID 199 (E): N 119.480 119.480 121.147 -1.667 RESID 199 (E): HA 4.210 4.210 4.442 -0.232 RESID 199 (E): CA 56.320 56.320 55.417 0.902 RESID 199 (E): H 8.000 8.000 7.854 0.146 RESID 200 (N): N 118.430 118.430 120.350 -1.920 RESID 200 (N): HA 4.580 4.580 4.555 0.025 RESID 200 (N): CA 53.260 53.260 52.498 0.762 RESID 200 (N): H 8.410 8.410 8.158 0.252 RESID 201 (F): N 120.550 120.550 119.277 1.273 RESID 201 (F): HA 5.160 5.160 4.778 0.382 RESID 201 (F): CA 57.010 57.010 56.845 0.165 RESID 201 (F): H 8.270 8.270 8.212 0.058 RESID 202 (T): N 115.550 115.550 115.449 0.101 RESID 202 (T): HA 4.640 4.640 4.800 -0.160 RESID 202 (T): CA 60.420 60.420 59.809 0.611 RESID 202 (T): H 9.650 9.650 8.505 1.145 RESID 203 (E): N 119.810 119.810 122.718 -2.908 RESID 203 (E): HA 4.030 4.030 4.088 -0.058 RESID 203 (E): CA 60.000 60.000 59.563 0.437 RESID 203 (E): H 9.090 9.090 8.974 0.116 RESID 204 (T): N 116.250 116.250 114.494 1.756 RESID 204 (T): HA 3.780 3.780 4.077 -0.297 RESID 204 (T): CA 66.760 66.760 65.475 1.285 RESID 204 (T): H 7.940 7.940 7.574 0.366 RESID 205 (D): N 119.350 119.350 122.682 -3.332 RESID 205 (D): HA 4.530 4.530 4.349 0.181 RESID 205 (D): CA 58.190 58.190 56.673 1.517 RESID 205 (D): H 7.530 7.530 7.714 -0.184 RESID 206 (I): N 118.970 118.970 118.220 0.750 RESID 206 (I): HA 3.440 3.440 3.824 -0.384 RESID 206 (I): CA 64.700 64.700 64.165 0.535 RESID 206 (I): H 8.090 8.090 8.029 0.061 RESID 207 (K): N 119.450 119.450 119.712 -0.262 RESID 207 (K): HA 4.040 4.040 4.048 -0.008 RESID 207 (K): CA 59.270 59.270 59.273 -0.003 RESID 207 (K): H 7.730 7.730 7.399 0.331 RESID 208 (I): N 119.710 119.710 120.001 -0.291 RESID 208 (I): HA 3.590 3.590 3.833 -0.243 RESID 208 (I): CA 65.150 65.150 64.479 0.671 RESID 208 (I): H 7.950 7.950 7.221 0.729 RESID 209 (M): N 119.250 119.250 119.015 0.235 RESID 209 (M): HA 3.450 3.450 3.783 -0.333 RESID 209 (M): CA 60.010 60.010 58.537 1.473 RESID 209 (M): H 8.860 8.860 8.690 0.170 RESID 210 (E): N 117.310 117.310 117.667 -0.357 RESID 210 (E): HA 3.610 3.610 3.940 -0.330 RESID 210 (E): CA 60.730 60.730 59.602 1.127 RESID 210 (E): H 8.530 8.530 8.048 0.482 RESID 211 (R): N 117.840 117.840 119.316 -1.476 RESID 211 (R): HA 4.150 4.150 4.123 0.027 RESID 211 (R): CA 58.550 58.550 57.963 0.587 RESID 211 (R): H 7.190 7.190 7.668 -0.478 RESID 212 (V): N 120.270 120.270 120.683 -0.413 RESID 212 (V): HA 3.470 3.470 3.563 -0.093 RESID 212 (V): CA 66.320 66.320 66.046 0.274 RESID 212 (V): H 8.290 8.290 8.056 0.234 RESID 213 (V): N 119.290 119.290 119.070 0.220 RESID 213 (V): HA 3.620 3.620 3.595 0.025 RESID 213 (V): CA 66.230 66.230 66.124 0.107 RESID 213 (V): H 9.090 9.090 8.323 0.767 RESID 214 (E): N 121.240 121.240 118.715 2.525 RESID 214 (E): HA 3.540 3.540 4.017 -0.477 RESID 214 (E): CA 61.010 61.010 59.085 1.925 RESID 214 (E): H 8.060 8.060 7.456 0.604 RESID 215 (Q): N 114.670 114.670 118.514 -3.844 RESID 215 (Q): HA 3.940 3.940 3.963 -0.023 RESID 215 (Q): CA 58.590 58.590 58.220 0.370 RESID 215 (Q): H 7.110 7.110 8.472 -1.362 RESID 216 (M): N 119.420 119.420 116.579 2.841 RESID 216 (M): HA 4.120 4.120 4.258 -0.138 RESID 216 (M): CA 59.800 59.800 58.691 1.109 RESID 216 (M): H 7.930 7.930 8.173 -0.243 RESID 217 (C): N 119.180 119.180 119.075 0.105 RESID 217 (C): HA 4.360 4.360 4.314 0.046 RESID 217 (C): CA 59.830 59.830 62.114 -2.284 RESID 217 (C): H 9.290 9.290 7.841 1.449 RESID 218 (I): N 123.830 123.830 120.089 3.741 RESID 218 (I): HA 3.480 3.480 3.992 -0.512 RESID 218 (I): CA 66.760 66.760 64.618 2.142 RESID 218 (I): H 8.290 8.290 7.977 0.313 RESID 219 (T): N 118.510 118.510 115.592 2.918 RESID 219 (T): HA 3.880 3.880 4.193 -0.313 RESID 219 (T): CA 67.270 67.270 65.767 1.503 RESID 219 (T): H 8.040 8.040 8.113 -0.073 RESID 220 (Q): N 122.470 122.470 118.781 3.689 RESID 220 (Q): HA 3.620 3.620 4.090 -0.470 RESID 220 (Q): CA 58.570 58.570 58.104 0.466 RESID 220 (Q): H 8.800 8.800 7.661 1.139 RESID 221 (Y): N 120.710 120.710 121.613 -0.903 RESID 221 (Y): HA 2.880 2.880 4.247 -1.367 RESID 221 (Y): CA 62.150 62.150 61.574 0.576 RESID 221 (Y): H 8.580 8.580 8.369 0.211 RESID 222 (Q): N 119.940 119.940 117.009 2.931 RESID 222 (Q): HA 3.700 3.700 3.820 -0.120 RESID 222 (Q): CA 59.080 59.080 59.743 -0.663 RESID 222 (Q): H 8.190 8.190 8.379 -0.189 RESID 223 (R): N 119.010 119.010 119.559 -0.549 RESID 223 (R): HA 3.950 3.950 4.070 -0.120 RESID 223 (R): CA 59.290 59.290 59.249 0.041 RESID 223 (R): H 8.040 8.040 7.444 0.596 RESID 224 (E): N 117.730 117.730 119.421 -1.691 RESID 224 (E): HA 4.000 4.000 4.016 -0.016 RESID 224 (E): CA 57.720 57.720 58.840 -1.119 RESID 224 (E): H 8.300 8.300 8.659 -0.359 RESID 225 (S): N 115.010 115.010 115.137 -0.127 RESID 225 (S): HA 3.940 3.940 4.056 -0.116 RESID 225 (S): CA 61.080 61.080 62.276 -1.196 RESID 225 (S): H 8.300 8.300 7.999 0.301 RESID 226 (Q): N 120.360 120.360 120.855 -0.495 RESID 226 (Q): HA 4.120 4.120 4.152 -0.032 RESID 226 (Q): CA 57.900 57.900 58.929 -1.029 RESID 226 (Q): H 7.610 7.610 7.505 0.105 RESID 227 (A): N 120.990 120.990 120.751 0.239 RESID 227 (A): HA 4.140 4.140 4.171 -0.031 RESID 227 (A): CA 53.870 53.870 54.233 -0.363 RESID 227 (A): H 7.590 7.590 7.758 -0.168 RESID 228 (Y): N 118.640 118.640 119.789 -1.149 RESID 228 (Y): HA 4.210 4.210 3.981 0.229 RESID 228 (Y): CA 59.880 59.880 61.743 -1.863 RESID 228 (Y): H 7.910 7.910 7.664 0.246 RESID 229 (Y): N 118.590 118.590 114.744 3.846 RESID 229 (Y): HA 4.340 4.340 4.323 0.017 RESID 229 (Y): CA 59.080 59.080 60.184 -1.104 RESID 229 (Y): H 7.860 7.860 7.490 0.370 RESID 230 (Q): N 119.830 119.830 118.909 0.921 RESID 230 (Q): HA 4.210 4.210 4.271 -0.061 RESID 230 (Q): CA 56.230 56.230 56.676 -0.446 RESID 230 (Q): H 7.910 7.910 7.727 0.183 RESID 231 (R): N 120.870 120.870 121.825 -0.955 RESID 231 (R): HA 4.220 4.220 4.520 -0.300 RESID 231 (R): CA 56.720 56.720 55.430 1.290 RESID 231 (R): H 7.970 7.970 8.479 -0.509 RESID 232 (G): N 109.490 109.490 107.950 1.540 RESID 232 (G): CA 45.090 45.090 45.482 -0.392 RESID 233 (A): N 124.100 124.100 122.116 1.984 RESID 233 (A): HA 4.340 4.340 4.364 -0.024 RESID 233 (A): CA 52.330 52.330 52.326 0.004 RESID 233 (A): H 8.070 8.070 8.007 0.063 N HA C CA CB H RESID 94 (L): -0.780 -0.220 ----- -0.338 ----- -0.293 RESID 95 (V): -1.596 0.104 ----- -0.733 ----- -0.136 RESID 96 (P): ----- -0.224 ----- 0.598 ----- ----- RESID 97 (R): 1.492 0.052 ----- -0.480 ----- 0.089 RESID 98 (G): -1.327 ----- ----- 0.394 ----- 0.067 RESID 99 (S): -0.890 -0.116 ----- 0.873 ----- 0.503 RESID 100 (H): -5.266 -0.081 ----- -0.135 ----- -0.005 RESID 101 (M): -3.140 0.004 ----- -0.957 ----- -0.457 RESID 102 (S): 1.219 -0.529 ----- 0.595 ----- -0.155 RESID 103 (N): 1.425 -0.380 ----- 0.432 ----- -0.038 RESID 104 (K): 1.934 -0.013 ----- -0.972 ----- -0.386 RESID 105 (P): ----- -0.251 ----- 0.445 ----- ----- RESID 106 (S): 3.300 -0.286 ----- 0.642 ----- -0.029 RESID 107 (K): 1.583 -0.018 ----- -0.572 ----- 0.027 RESID 108 (P): ----- -0.057 ----- 0.007 ----- ----- RESID 109 (K): 1.023 -0.474 ----- 0.489 ----- -0.236 RESID 110 (T): -0.551 -0.269 ----- -0.146 ----- -0.468 RESID 111 (N): -1.763 -0.130 ----- 0.185 ----- -0.017 RESID 112 (M): -1.697 -0.150 ----- -0.485 ----- -0.173 RESID 113 (K): -4.029 -0.418 ----- -0.394 ----- -0.259 RESID 114 (H): -1.408 -0.253 ----- -0.247 ----- -0.048 RESID 115 (V): 2.033 -0.234 ----- -0.175 ----- -0.252 RESID 116 (A): -0.815 -0.319 ----- 0.743 ----- 0.152 RESID 117 (G): 1.068 ----- ----- -0.340 ----- 0.064 RESID 118 (A): 0.911 -0.661 ----- 0.672 ----- 0.259 RESID 119 (A): -0.066 -0.448 ----- 0.257 ----- -0.102 RESID 120 (A): -0.164 -0.247 ----- 0.333 ----- -0.147 RESID 121 (A): -1.502 -0.430 ----- 0.668 ----- -0.145 RESID 122 (G): -0.149 ----- ----- -0.583 ----- -0.115 RESID 123 (A): -1.343 -0.114 ----- 0.221 ----- -0.200 RESID 124 (V): -2.729 -0.296 ----- 0.387 ----- -0.100 RESID 125 (V): 0.777 -0.114 ----- -0.352 ----- -0.228 RESID 126 (G): -1.009 ----- ----- 0.015 ----- -0.187 RESID 127 (G): -0.435 ----- ----- 0.314 ----- -0.073 RESID 128 (L): 0.261 -0.191 ----- 0.512 ----- 0.197 RESID 129 (G): 1.727 ----- ----- 1.747 ----- 0.503 RESID 130 (G): 0.087 ----- ----- 0.501 ----- 1.350 RESID 131 (Y): -3.136 -0.210 ----- 2.600 ----- -0.083 RESID 132 (M): -3.796 0.320 ----- -2.585 ----- 0.672 RESID 133 (L): -0.513 -0.579 ----- 1.775 ----- 0.135 RESID 134 (G): 9.003 ----- ----- 0.280 ----- 1.048 RESID 135 (S): -1.891 -0.005 ----- 0.416 ----- 0.160 RESID 136 (V): 3.421 0.299 ----- 0.779 ----- -0.342 RESID 137 (M): 6.169 0.077 ----- -1.336 ----- 1.110 RESID 138 (S): -2.993 -0.238 ----- 0.972 ----- -0.349 RESID 139 (R): 3.170 0.059 ----- -0.591 ----- 0.536 RESID 140 (P): ----- -0.127 ----- -0.570 ----- ----- RESID 141 (L): 4.836 -0.071 ----- -0.764 ----- -0.064 RESID 142 (I): 3.981 -0.218 ----- -0.731 ----- -0.418 RESID 143 (H): -5.186 0.159 ----- -0.998 ----- -0.046 RESID 144 (F): -1.154 -0.150 ----- 0.855 ----- 1.309 RESID 145 (G): 2.011 ----- ----- 0.824 ----- 0.258 RESID 146 (N): -5.887 0.083 ----- -0.990 ----- -1.128 RESID 147 (D): 3.383 -0.178 ----- 0.450 ----- 0.317 RESID 148 (Y): -1.419 -0.121 ----- 0.299 ----- 0.157 RESID 149 (E): 2.923 -0.271 ----- -0.394 ----- -0.644 RESID 150 (D): -1.447 0.239 ----- 1.786 ----- 0.405 RESID 151 (R): 0.162 0.101 ----- -0.581 ----- -0.214 RESID 152 (Y): 1.146 -0.079 ----- 0.202 ----- 0.070 RESID 153 (Y): -0.932 -0.001 ----- 0.222 ----- 1.422 RESID 154 (R): 0.617 -0.044 ----- 1.152 ----- -0.627 RESID 155 (E): -3.978 -0.021 ----- -0.852 ----- -0.343 RESID 156 (N): -1.192 0.344 ----- 1.366 ----- -0.485 RESID 157 (M): -0.823 -0.251 ----- 1.142 ----- 0.323 RESID 158 (Y): 1.518 -0.161 ----- 1.216 ----- 0.049 RESID 159 (R): -1.123 0.220 ----- -1.190 ----- 0.255 RESID 160 (Y): 5.082 -0.154 ----- 0.662 ----- 0.395 RESID 161 (P): ----- -0.112 ----- 0.845 ----- ----- RESID 162 (N): -0.824 -0.099 ----- -1.814 ----- -0.060 RESID 163 (Q): -7.209 0.166 ----- -2.258 ----- -0.739 RESID 164 (V): -6.833 0.655 ----- -2.351 ----- 0.553 RESID 165 (Y): -4.797 1.019 ----- -0.666 ----- -0.561 RESID 166 (Y): -7.110 -0.290 ----- 0.302 ----- 0.205 RESID 167 (R): 1.105 ----- ----- 2.105 ----- -0.296 RESID 168 (P): ----- 0.132 ----- 1.795 ----- ----- RESID 169 (V): 1.746 0.036 ----- 2.328 ----- 0.020 RESID 170 (D): ----- ----- ----- 0.424 ----- ----- RESID 171 (Q): -4.719 ----- ----- ----- ----- 0.397 RESID 174 (N): ----- ----- ----- -0.337 ----- ----- RESID 175 (Q): 1.336 -0.762 ----- -0.033 ----- 0.279 RESID 176 (N): -0.888 0.049 ----- 0.827 ----- 0.048 RESID 177 (N): -0.272 0.140 ----- -0.114 ----- 0.453 RESID 178 (F): 5.966 -0.677 ----- ----- ----- 0.601 RESID 179 (V): 0.584 0.192 ----- 1.876 ----- 1.322 RESID 180 (H): -2.302 0.202 ----- -1.158 ----- 0.285 RESID 181 (D): 0.028 0.161 ----- 1.118 ----- -0.306 RESID 182 (C): -0.596 0.069 ----- -3.625 ----- 0.020 RESID 183 (V): 5.684 -0.050 ----- 0.661 ----- 1.528 RESID 184 (N): -2.185 -0.086 ----- 0.223 ----- 0.270 RESID 185 (I): -0.666 -0.088 ----- -1.066 ----- 0.505 RESID 186 (T): 0.351 -0.255 ----- 1.742 ----- 0.294 RESID 187 (V): 0.474 -0.112 ----- 0.341 ----- 0.043 RESID 188 (K): 1.707 -0.068 ----- 0.424 ----- 0.400 RESID 189 (Q): 0.694 -0.230 ----- -0.606 ----- 0.205 RESID 190 (H): -1.279 0.042 ----- -0.182 ----- -0.306 RESID 191 (T): 0.289 0.092 ----- 0.842 ----- 0.112 RESID 198 (G): 0.014 ----- ----- -0.687 ----- -0.406 RESID 199 (E): -1.667 -0.232 ----- 0.902 ----- 0.146 RESID 200 (N): -1.920 0.025 ----- 0.762 ----- 0.252 RESID 201 (F): 1.273 0.382 ----- 0.165 ----- 0.058 RESID 202 (T): 0.101 -0.160 ----- 0.611 ----- 1.145 RESID 203 (E): -2.908 -0.058 ----- 0.437 ----- 0.116 RESID 204 (T): 1.756 -0.297 ----- 1.285 ----- 0.366 RESID 205 (D): -3.332 0.181 ----- 1.517 ----- -0.184 RESID 206 (I): 0.750 -0.384 ----- 0.535 ----- 0.061 RESID 207 (K): -0.262 -0.008 ----- -0.003 ----- 0.331 RESID 208 (I): -0.291 -0.243 ----- 0.671 ----- 0.729 RESID 209 (M): 0.235 -0.333 ----- 1.473 ----- 0.170 RESID 210 (E): -0.357 -0.330 ----- 1.127 ----- 0.482 RESID 211 (R): -1.476 0.027 ----- 0.587 ----- -0.478 RESID 212 (V): -0.413 -0.093 ----- 0.274 ----- 0.234 RESID 213 (V): 0.220 0.025 ----- 0.107 ----- 0.767 RESID 214 (E): 2.525 -0.477 ----- 1.925 ----- 0.604 RESID 215 (Q): -3.844 -0.023 ----- 0.370 ----- -1.362 RESID 216 (M): 2.841 -0.138 ----- 1.109 ----- -0.243 RESID 217 (C): 0.105 0.046 ----- -2.284 ----- 1.449 RESID 218 (I): 3.741 -0.512 ----- 2.142 ----- 0.313 RESID 219 (T): 2.918 -0.313 ----- 1.503 ----- -0.073 RESID 220 (Q): 3.689 -0.470 ----- 0.466 ----- 1.139 RESID 221 (Y): -0.903 -1.367 ----- 0.576 ----- 0.211 RESID 222 (Q): 2.931 -0.120 ----- -0.663 ----- -0.189 RESID 223 (R): -0.549 -0.120 ----- 0.041 ----- 0.596 RESID 224 (E): -1.691 -0.016 ----- -1.119 ----- -0.359 RESID 225 (S): -0.127 -0.116 ----- -1.196 ----- 0.301 RESID 226 (Q): -0.495 -0.032 ----- -1.029 ----- 0.105 RESID 227 (A): 0.239 -0.031 ----- -0.363 ----- -0.168 RESID 228 (Y): -1.149 0.229 ----- -1.863 ----- 0.246 RESID 229 (Y): 3.846 0.017 ----- -1.104 ----- 0.370 RESID 230 (Q): 0.921 -0.061 ----- -0.446 ----- 0.183 RESID 231 (R): -0.955 -0.300 ----- 1.290 ----- -0.509 RESID 232 (G): 1.540 ----- ----- -0.392 ----- ----- RESID 233 (A): 1.984 -0.024 ----- 0.004 ----- 0.063 DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 125 Average Difference: 0.090 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 141 Average Difference: 0.088 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 131 Average Difference: -0.152 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 125 Average Difference: -0.120 +/- 0.491 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 112.361 -1.771 RESID 93 (G): CA 45.090 45.090 44.605 0.485 RESID 93 (G): H 8.400 8.400 8.044 0.356 RESID 94 (L): N 121.830 121.830 123.612 -1.782 RESID 94 (L): HA 4.350 4.350 4.728 -0.378 RESID 94 (L): CA 54.930 54.930 54.554 0.376 RESID 94 (L): H 8.090 8.090 8.292 -0.202 RESID 95 (V): N 123.650 123.650 127.019 -3.369 RESID 95 (V): HA 4.390 4.390 4.413 -0.023 RESID 95 (V): CA 59.790 59.790 59.201 0.589 RESID 95 (V): H 8.190 8.190 8.368 -0.178 RESID 96 (P): HA 4.400 4.400 4.523 -0.123 RESID 96 (P): CA 63.090 63.090 62.678 0.412 RESID 97 (R): N 122.070 122.070 122.893 -0.823 RESID 97 (R): HA 4.300 4.300 4.426 -0.126 RESID 97 (R): CA 56.330 56.330 56.368 -0.038 RESID 97 (R): H 8.480 8.480 8.458 0.022 RESID 98 (G): N 110.220 110.220 109.584 0.636 RESID 98 (G): CA 45.110 45.110 45.150 -0.040 RESID 98 (G): H 8.450 8.450 8.221 0.229 RESID 99 (S): N 115.430 115.430 117.088 -1.658 RESID 99 (S): HA 4.410 4.410 4.785 -0.375 RESID 99 (S): CA 58.260 58.260 58.484 -0.225 RESID 99 (S): H 8.210 8.210 8.120 0.090 RESID 100 (H): N 120.530 120.530 122.615 -2.085 RESID 100 (H): HA 4.710 4.710 4.987 -0.277 RESID 100 (H): CA 55.450 55.450 56.104 -0.654 RESID 100 (H): H 8.580 8.580 8.368 0.212 RESID 101 (M): N 121.880 121.880 121.962 -0.082 RESID 101 (M): HA 4.470 4.470 4.820 -0.350 RESID 101 (M): CA 55.420 55.420 54.415 1.005 RESID 101 (M): H 8.360 8.360 8.460 -0.100 RESID 102 (S): N 117.310 117.310 117.659 -0.349 RESID 102 (S): HA 4.440 4.440 4.698 -0.258 RESID 102 (S): CA 58.130 58.130 58.077 0.053 RESID 102 (S): H 8.420 8.420 8.329 0.091 RESID 103 (N): N 121.190 121.190 121.512 -0.322 RESID 103 (N): HA 4.720 4.720 4.835 -0.115 RESID 103 (N): CA 52.960 52.960 53.440 -0.480 RESID 103 (N): H 8.460 8.460 8.610 -0.150 RESID 104 (K): N 122.860 122.860 123.187 -0.327 RESID 104 (K): HA 4.590 4.590 4.620 -0.030 RESID 104 (K): CA 54.130 54.130 55.095 -0.965 RESID 104 (K): H 8.270 8.270 8.361 -0.091 RESID 105 (P): HA 4.450 4.450 4.489 -0.039 RESID 105 (P): CA 63.070 63.070 62.400 0.670 RESID 106 (S): N 117.030 117.030 115.811 1.219 RESID 106 (S): HA 4.430 4.430 4.404 0.026 RESID 106 (S): CA 58.040 58.040 58.426 -0.386 RESID 106 (S): H 8.460 8.460 8.313 0.147 RESID 107 (K): N 124.250 124.250 127.684 -3.434 RESID 107 (K): HA 4.620 4.620 4.716 -0.096 RESID 107 (K): CA 54.150 54.150 53.322 0.828 RESID 107 (K): H 8.350 8.350 8.514 -0.164 RESID 108 (P): HA 4.410 4.410 4.484 -0.074 RESID 108 (P): CA 63.010 63.010 62.988 0.022 RESID 109 (K): N 122.100 122.100 124.616 -2.516 RESID 109 (K): HA 4.330 4.330 4.590 -0.260 RESID 109 (K): CA 56.320 56.320 56.686 -0.366 RESID 109 (K): H 8.520 8.520 8.493 0.027 RESID 110 (T): N 115.400 115.400 115.782 -0.382 RESID 110 (T): HA 4.320 4.320 4.569 -0.249 RESID 110 (T): CA 61.600 61.600 61.044 0.556 RESID 110 (T): H 8.140 8.140 8.165 -0.025 RESID 111 (N): N 121.410 121.410 118.470 2.940 RESID 111 (N): HA 4.720 4.720 4.968 -0.248 RESID 111 (N): CA 53.030 53.030 53.250 -0.220 RESID 111 (N): H 8.540 8.540 8.612 -0.072 RESID 112 (M): N 121.350 121.350 121.291 0.059 RESID 112 (M): HA 4.430 4.430 4.443 -0.013 RESID 112 (M): CA 55.380 55.380 55.953 -0.573 RESID 112 (M): H 8.350 8.350 8.473 -0.123 RESID 113 (K): N 122.440 122.440 125.381 -2.941 RESID 113 (K): HA 4.240 4.240 4.815 -0.575 RESID 113 (K): CA 56.310 56.310 56.185 0.125 RESID 113 (K): H 8.300 8.300 8.398 -0.098 RESID 114 (H): N 120.690 120.690 120.078 0.612 RESID 114 (H): HA 4.680 4.680 4.817 -0.137 RESID 114 (H): CA 55.240 55.240 55.149 0.091 RESID 114 (H): H 8.500 8.500 8.328 0.172 RESID 115 (V): N 122.760 122.760 121.070 1.690 RESID 115 (V): HA 4.080 4.080 4.240 -0.160 RESID 115 (V): CA 61.950 61.950 61.962 -0.012 RESID 115 (V): H 8.180 8.180 8.462 -0.282 RESID 116 (A): N 128.280 128.280 128.825 -0.545 RESID 116 (A): HA 4.290 4.290 4.692 -0.402 RESID 116 (A): CA 52.530 52.530 52.279 0.251 RESID 116 (A): H 8.460 8.460 8.379 0.081 RESID 117 (G): N 108.690 108.690 109.329 -0.639 RESID 117 (G): CA 45.040 45.040 45.463 -0.423 RESID 117 (G): H 8.370 8.370 8.603 -0.233 RESID 118 (A): N 123.840 123.840 123.279 0.561 RESID 118 (A): HA 4.280 4.280 4.762 -0.482 RESID 118 (A): CA 52.410 52.410 52.166 0.244 RESID 118 (A): H 8.140 8.140 7.967 0.173 RESID 119 (A): N 123.300 123.300 125.487 -2.187 RESID 119 (A): HA 4.260 4.260 4.639 -0.379 RESID 119 (A): CA 52.320 52.320 51.747 0.573 RESID 119 (A): H 8.290 8.290 8.380 -0.090 RESID 120 (A): N 123.370 123.370 125.484 -2.114 RESID 120 (A): HA 4.250 4.250 4.598 -0.348 RESID 120 (A): CA 52.290 52.290 51.518 0.772 RESID 120 (A): H 8.210 8.210 8.432 -0.222 RESID 121 (A): N 123.340 123.340 124.354 -1.014 RESID 121 (A): HA 4.280 4.280 4.476 -0.196 RESID 121 (A): CA 52.600 52.600 51.863 0.737 RESID 121 (A): H 8.240 8.240 8.592 -0.352 RESID 122 (G): N 107.920 107.920 109.948 -2.028 RESID 122 (G): CA 45.040 45.040 44.323 0.717 RESID 122 (G): H 8.270 8.270 8.271 -0.001 RESID 123 (A): N 123.510 123.510 128.019 -4.509 RESID 123 (A): HA 4.340 4.340 4.432 -0.092 RESID 123 (A): CA 52.230 52.230 52.104 0.126 RESID 123 (A): H 8.060 8.060 7.991 0.069 RESID 124 (V): N 119.700 119.700 124.890 -5.190 RESID 124 (V): HA 4.100 4.100 4.572 -0.472 RESID 124 (V): CA 62.240 62.240 61.509 0.731 RESID 124 (V): H 8.130 8.130 8.222 -0.092 RESID 125 (V): N 124.750 124.750 125.235 -0.485 RESID 125 (V): HA 4.080 4.080 4.371 -0.291 RESID 125 (V): CA 62.520 62.520 62.013 0.507 RESID 125 (V): H 8.260 8.260 8.387 -0.127 RESID 126 (G): N 113.270 113.270 112.489 0.781 RESID 126 (G): CA 45.240 45.240 45.137 0.103 RESID 126 (G): H 8.550 8.550 8.602 -0.052 RESID 127 (G): N 108.440 108.440 108.440 0.000 RESID 127 (G): CA 45.260 45.260 44.889 0.370 RESID 127 (G): H 8.260 8.260 7.831 0.429 RESID 128 (L): N 121.690 121.690 118.297 3.393 RESID 128 (L): HA 4.350 4.350 4.624 -0.274 RESID 128 (L): CA 54.850 54.850 55.501 -0.651 RESID 128 (L): H 8.200 8.200 7.800 0.400 RESID 129 (G): N 109.760 109.760 108.679 1.081 RESID 129 (G): CA 46.130 46.130 44.305 1.825 RESID 129 (G): H 8.510 8.510 8.010 0.500 RESID 130 (G): N 109.030 109.030 109.183 -0.153 RESID 130 (G): CA 45.090 45.090 44.714 0.376 RESID 130 (G): H 8.330 8.330 7.011 1.319 RESID 131 (Y): N 117.720 117.720 119.586 -1.866 RESID 131 (Y): HA 4.450 4.450 4.806 -0.356 RESID 131 (Y): CA 58.020 58.020 55.092 2.928 RESID 131 (Y): H 7.750 7.750 7.811 -0.061 RESID 132 (M): N 121.170 121.170 123.688 -2.518 RESID 132 (M): HA 4.520 4.520 4.350 0.170 RESID 132 (M): CA 53.620 53.620 55.683 -2.063 RESID 132 (M): H 9.070 9.070 8.658 0.412 RESID 133 (L): N 121.230 121.230 127.991 -6.761 RESID 133 (L): HA 4.500 4.500 4.290 0.210 RESID 133 (L): CA 53.250 53.250 53.524 -0.274 RESID 133 (L): H 8.060 8.060 8.008 0.052 RESID 134 (G): N 114.860 114.860 112.806 2.054 RESID 134 (G): CA 44.810 44.810 45.261 -0.451 RESID 134 (G): H 9.350 9.350 8.476 0.874 RESID 135 (S): N 113.130 113.130 114.306 -1.176 RESID 135 (S): HA 4.440 4.440 4.429 0.011 RESID 135 (S): CA 58.390 58.390 58.979 -0.589 RESID 135 (S): H 8.290 8.290 8.566 -0.277 RESID 136 (V): N 121.920 121.920 121.901 0.019 RESID 136 (V): HA 4.040 4.040 4.272 -0.232 RESID 136 (V): CA 64.070 64.070 62.269 1.801 RESID 136 (V): H 8.460 8.460 7.774 0.686 RESID 137 (M): N 126.160 126.160 124.039 2.121 RESID 137 (M): HA 4.780 4.780 4.916 -0.136 RESID 137 (M): CA 53.730 53.730 55.497 -1.767 RESID 137 (M): H 8.860 8.860 8.336 0.524 RESID 138 (S): N 116.210 116.210 115.926 0.284 RESID 138 (S): HA 4.310 4.310 4.729 -0.419 RESID 138 (S): CA 58.660 58.660 58.614 0.046 RESID 138 (S): H 8.400 8.400 8.504 -0.104 RESID 139 (R): N 126.130 126.130 122.508 3.622 RESID 139 (R): HA 4.400 4.400 4.435 -0.035 RESID 139 (R): CA 54.970 54.970 55.663 -0.693 RESID 139 (R): H 8.620 8.620 8.082 0.538 RESID 140 (P): HA 4.360 4.360 4.551 -0.191 RESID 140 (P): CA 62.440 62.440 63.158 -0.718 RESID 141 (L): N 125.170 125.170 115.823 9.347 RESID 141 (L): HA 4.550 4.550 4.852 -0.302 RESID 141 (L): CA 54.310 54.310 54.431 -0.121 RESID 141 (L): H 8.680 8.680 8.356 0.324 RESID 142 (I): N 122.270 122.270 119.747 2.523 RESID 142 (I): HA 3.920 3.920 4.186 -0.266 RESID 142 (I): CA 59.500 59.500 60.061 -0.561 RESID 142 (I): H 6.950 6.950 7.371 -0.421 RESID 143 (H): N 121.930 121.930 127.044 -5.114 RESID 143 (H): HA 4.920 4.920 4.740 0.180 RESID 143 (H): CA 54.050 54.050 55.682 -1.632 RESID 143 (H): H 8.300 8.300 8.430 -0.130 RESID 144 (F): N 125.280 125.280 125.986 -0.706 RESID 144 (F): HA 4.200 4.200 4.425 -0.225 RESID 144 (F): CA 59.880 59.880 59.100 0.780 RESID 144 (F): H 10.290 10.290 8.658 1.632 RESID 145 (G): N 108.730 108.730 105.978 2.752 RESID 145 (G): CA 45.640 45.640 45.315 0.325 RESID 145 (G): H 9.010 9.010 8.709 0.301 RESID 146 (N): N 114.440 114.440 120.790 -6.350 RESID 146 (N): HA 4.840 4.840 4.785 0.055 RESID 146 (N): CA 52.550 52.550 53.516 -0.966 RESID 146 (N): H 7.260 7.260 7.985 -0.725 RESID 147 (D): N 123.420 123.420 119.025 4.395 RESID 147 (D): HA 4.410 4.410 4.488 -0.078 RESID 147 (D): CA 57.780 57.780 57.057 0.723 RESID 147 (D): H 8.960 8.960 8.691 0.269 RESID 148 (Y): N 120.140 120.140 122.360 -2.220 RESID 148 (Y): HA 4.200 4.200 4.333 -0.133 RESID 148 (Y): CA 61.690 61.690 61.450 0.240 RESID 148 (Y): H 8.370 8.370 8.203 0.167 RESID 149 (E): N 119.660 119.660 117.866 1.794 RESID 149 (E): HA 3.530 3.530 3.886 -0.356 RESID 149 (E): CA 59.790 59.790 59.622 0.168 RESID 149 (E): H 8.310 8.310 8.998 -0.688 RESID 150 (D): N 118.270 118.270 119.608 -1.338 RESID 150 (D): HA 4.680 4.680 4.275 0.405 RESID 150 (D): CA 58.530 58.530 57.242 1.288 RESID 150 (D): H 7.990 7.990 8.251 -0.261 RESID 151 (R): N 120.120 120.120 120.159 -0.039 RESID 151 (R): HA 3.980 3.980 3.895 0.085 RESID 151 (R): CA 59.400 59.400 59.454 -0.054 RESID 151 (R): H 8.080 8.080 8.076 0.004 RESID 152 (Y): N 121.190 121.190 119.402 1.788 RESID 152 (Y): HA 3.840 3.840 3.918 -0.078 RESID 152 (Y): CA 61.980 61.980 61.989 -0.008 RESID 152 (Y): H 8.440 8.440 8.319 0.121 RESID 153 (Y): N 119.240 119.240 120.306 -1.066 RESID 153 (Y): HA 4.270 4.270 4.283 -0.013 RESID 153 (Y): CA 61.330 61.330 60.848 0.482 RESID 153 (Y): H 8.800 8.800 7.520 1.280 RESID 154 (R): N 116.780 116.780 117.068 -0.288 RESID 154 (R): HA 3.670 3.670 3.662 0.008 RESID 154 (R): CA 59.750 59.750 58.922 0.828 RESID 154 (R): H 7.650 7.650 7.938 -0.288 RESID 155 (E): N 115.760 115.760 118.320 -2.560 RESID 155 (E): HA 4.080 4.080 4.116 -0.036 RESID 155 (E): CA 58.060 58.060 58.795 -0.736 RESID 155 (E): H 8.000 8.000 7.887 0.113 RESID 156 (N): N 115.180 115.180 117.131 -1.951 RESID 156 (N): HA 4.610 4.610 4.108 0.502 RESID 156 (N): CA 54.340 54.340 53.304 1.036 RESID 156 (N): H 7.550 7.550 8.210 -0.660 RESID 157 (M): N 119.090 119.090 119.199 -0.109 RESID 157 (M): HA 3.640 3.640 3.902 -0.262 RESID 157 (M): CA 59.900 59.900 57.674 2.226 RESID 157 (M): H 7.550 7.550 7.108 0.442 RESID 158 (Y): N 114.330 114.330 114.548 -0.218 RESID 158 (Y): HA 4.190 4.190 4.308 -0.118 RESID 158 (Y): CA 59.150 59.150 58.314 0.836 RESID 158 (Y): H 7.580 7.580 7.404 0.176 RESID 159 (R): N 118.600 118.600 119.915 -1.315 RESID 159 (R): HA 4.050 4.050 3.803 0.247 RESID 159 (R): CA 56.310 56.310 57.327 -1.017 RESID 159 (R): H 7.540 7.540 7.125 0.415 RESID 160 (Y): N 119.820 119.820 115.168 4.652 RESID 160 (Y): HA 4.930 4.930 5.083 -0.153 RESID 160 (Y): CA 54.140 54.140 53.251 0.889 RESID 160 (Y): H 7.400 7.400 7.065 0.335 RESID 161 (P): HA 4.460 4.460 4.570 -0.110 RESID 161 (P): CA 63.580 63.580 62.720 0.860 RESID 162 (N): N 115.480 115.480 115.043 0.437 RESID 162 (N): HA 4.670 4.670 4.855 -0.185 RESID 162 (N): CA 51.570 51.570 53.328 -1.758 RESID 162 (N): H 8.500 8.500 8.568 -0.068 RESID 163 (Q): N 112.870 112.870 120.438 -7.568 RESID 163 (Q): HA 4.530 4.530 4.251 0.279 RESID 163 (Q): CA 54.240 54.240 56.705 -2.465 RESID 163 (Q): H 7.300 7.300 7.794 -0.494 RESID 164 (V): N 112.970 112.970 119.673 -6.703 RESID 164 (V): HA 4.920 4.920 4.371 0.549 RESID 164 (V): CA 58.770 58.770 61.592 -2.822 RESID 164 (V): H 8.610 8.610 8.184 0.426 RESID 165 (Y): N 121.190 121.190 123.743 -2.553 RESID 165 (Y): HA 5.570 5.570 4.648 0.922 RESID 165 (Y): CA 57.040 57.040 57.723 -0.683 RESID 165 (Y): H 8.430 8.430 8.939 -0.509 RESID 166 (Y): N 111.090 111.090 116.533 -5.443 RESID 166 (Y): HA 4.810 4.810 5.003 -0.193 RESID 166 (Y): CA 55.940 55.940 56.778 -0.838 RESID 166 (Y): H 8.550 8.550 7.827 0.723 RESID 167 (R): N 121.560 121.560 120.291 1.269 RESID 167 (R): CA 54.440 54.440 52.504 1.936 RESID 167 (R): H 8.450 8.450 8.850 -0.400 RESID 168 (P): HA 4.560 4.560 4.414 0.146 RESID 168 (P): CA 63.550 63.550 61.784 1.766 RESID 169 (V): N 119.190 119.190 117.548 1.642 RESID 169 (V): HA 4.220 4.220 4.073 0.147 RESID 169 (V): CA 63.520 63.520 60.104 3.416 RESID 169 (V): H 8.580 8.580 8.386 0.194 RESID 170 (D): CA 54.400 54.400 55.197 -0.797 RESID 171 (Q): N 115.590 115.590 120.334 -4.744 RESID 171 (Q): H 8.220 8.220 8.038 0.182 RESID 174 (N): CA 52.380 52.380 53.734 -1.354 RESID 175 (Q): N 119.820 119.820 118.936 0.884 RESID 175 (Q): HA 2.980 2.980 3.733 -0.753 RESID 175 (Q): CA 59.070 59.070 59.191 -0.121 RESID 175 (Q): H 8.620 8.620 8.454 0.166 RESID 176 (N): N 117.320 117.320 118.627 -1.307 RESID 176 (N): HA 4.230 4.230 4.162 0.068 RESID 176 (N): CA 56.490 56.490 56.037 0.453 RESID 176 (N): H 8.400 8.400 8.354 0.046 RESID 177 (N): N 118.470 118.470 118.767 -0.297 RESID 177 (N): HA 4.560 4.560 4.411 0.149 RESID 177 (N): CA 56.160 56.160 56.144 0.016 RESID 177 (N): H 8.590 8.590 8.082 0.508 RESID 178 (F): N 121.170 121.170 113.962 7.208 RESID 178 (F): HA 4.210 4.210 4.838 -0.628 RESID 178 (F): H 8.410 8.410 7.771 0.639 RESID 179 (V): N 120.330 120.330 120.411 -0.081 RESID 179 (V): HA 3.430 3.430 3.114 0.316 RESID 179 (V): CA 67.690 67.690 66.800 0.890 RESID 179 (V): H 8.900 8.900 7.734 1.166 RESID 180 (H): N 116.640 116.640 119.623 -2.983 RESID 180 (H): HA 4.310 4.310 4.040 0.270 RESID 180 (H): CA 59.330 59.330 60.111 -0.781 RESID 180 (H): H 8.370 8.370 8.117 0.253 RESID 181 (D): N 118.490 118.490 118.532 -0.042 RESID 181 (D): HA 4.550 4.550 4.324 0.226 RESID 181 (D): CA 57.170 57.170 56.664 0.506 RESID 181 (D): H 7.480 7.480 7.905 -0.425 RESID 182 (C): N 119.320 119.320 120.789 -1.469 RESID 182 (C): HA 4.680 4.680 4.367 0.313 RESID 182 (C): CA 58.460 58.460 62.095 -3.635 RESID 182 (C): H 8.080 8.080 8.081 -0.001 RESID 183 (V): N 124.480 124.480 118.547 5.933 RESID 183 (V): HA 3.650 3.650 3.552 0.098 RESID 183 (V): CA 66.410 66.410 67.025 -0.615 RESID 183 (V): H 9.170 9.170 7.501 1.669 RESID 184 (N): N 116.530 116.530 118.325 -1.795 RESID 184 (N): HA 4.280 4.280 4.287 -0.007 RESID 184 (N): CA 56.650 56.650 56.287 0.363 RESID 184 (N): H 7.640 7.640 7.405 0.235 RESID 185 (I): N 117.850 117.850 118.385 -0.535 RESID 185 (I): HA 3.710 3.710 3.662 0.048 RESID 185 (I): CA 62.260 62.260 64.417 -2.157 RESID 185 (I): H 8.630 8.630 8.427 0.203 RESID 186 (T): N 117.980 117.980 116.597 1.383 RESID 186 (T): HA 4.020 4.020 4.175 -0.155 RESID 186 (T): CA 68.820 68.820 66.746 2.075 RESID 186 (T): H 8.110 8.110 7.524 0.586 RESID 187 (V): N 120.320 120.320 121.335 -1.015 RESID 187 (V): HA 3.580 3.580 3.693 -0.113 RESID 187 (V): CA 67.780 67.780 66.175 1.605 RESID 187 (V): H 8.700 8.700 8.434 0.266 RESID 188 (K): N 120.350 120.350 119.889 0.461 RESID 188 (K): HA 4.010 4.010 4.140 -0.130 RESID 188 (K): CA 59.670 59.670 58.779 0.891 RESID 188 (K): H 7.790 7.790 7.868 -0.078 RESID 189 (Q): N 115.390 115.390 115.386 0.004 RESID 189 (Q): HA 3.990 3.990 4.263 -0.273 RESID 189 (Q): CA 57.150 57.150 57.797 -0.647 RESID 189 (Q): H 8.140 8.140 7.727 0.413 RESID 190 (H): N 116.800 116.800 116.321 0.479 RESID 190 (H): HA 4.560 4.560 4.675 -0.115 RESID 190 (H): CA 58.100 58.100 58.393 -0.293 RESID 190 (H): H 7.800 7.800 8.320 -0.520 RESID 191 (T): N 110.420 110.420 111.642 -1.222 RESID 191 (T): HA 4.360 4.360 4.458 -0.098 RESID 191 (T): CA 62.960 62.960 62.784 0.176 RESID 191 (T): H 7.910 7.910 8.046 -0.136 RESID 198 (G): N 108.970 108.970 109.345 -0.375 RESID 198 (G): CA 45.600 45.600 46.327 -0.727 RESID 198 (G): H 8.150 8.150 8.460 -0.310 RESID 199 (E): N 119.480 119.480 121.890 -2.410 RESID 199 (E): HA 4.210 4.210 4.517 -0.307 RESID 199 (E): CA 56.320 56.320 54.922 1.398 RESID 199 (E): H 8.000 8.000 7.861 0.139 RESID 200 (N): N 118.430 118.430 122.152 -3.722 RESID 200 (N): HA 4.580 4.580 4.631 -0.051 RESID 200 (N): CA 53.260 53.260 52.829 0.431 RESID 200 (N): H 8.410 8.410 8.232 0.178 RESID 201 (F): N 120.550 120.550 116.242 4.308 RESID 201 (F): HA 5.160 5.160 4.815 0.345 RESID 201 (F): CA 57.010 57.010 57.221 -0.212 RESID 201 (F): H 8.270 8.270 8.232 0.038 RESID 202 (T): N 115.550 115.550 113.576 1.974 RESID 202 (T): HA 4.640 4.640 4.768 -0.128 RESID 202 (T): CA 60.420 60.420 60.438 -0.018 RESID 202 (T): H 9.650 9.650 8.538 1.112 RESID 203 (E): N 119.810 119.810 120.621 -0.811 RESID 203 (E): HA 4.030 4.030 4.022 0.008 RESID 203 (E): CA 60.000 60.000 59.466 0.534 RESID 203 (E): H 9.090 9.090 8.955 0.135 RESID 204 (T): N 116.250 116.250 114.331 1.919 RESID 204 (T): HA 3.780 3.780 4.120 -0.340 RESID 204 (T): CA 66.760 66.760 65.112 1.648 RESID 204 (T): H 7.940 7.940 7.966 -0.026 RESID 205 (D): N 119.350 119.350 122.483 -3.133 RESID 205 (D): HA 4.530 4.530 4.549 -0.019 RESID 205 (D): CA 58.190 58.190 57.072 1.118 RESID 205 (D): H 7.530 7.530 7.687 -0.157 RESID 206 (I): N 118.970 118.970 117.939 1.031 RESID 206 (I): HA 3.440 3.440 3.667 -0.227 RESID 206 (I): CA 64.700 64.700 63.818 0.882 RESID 206 (I): H 8.090 8.090 8.105 -0.015 RESID 207 (K): N 119.450 119.450 120.200 -0.750 RESID 207 (K): HA 4.040 4.040 4.029 0.011 RESID 207 (K): CA 59.270 59.270 59.332 -0.062 RESID 207 (K): H 7.730 7.730 7.285 0.445 RESID 208 (I): N 119.710 119.710 120.252 -0.542 RESID 208 (I): HA 3.590 3.590 3.866 -0.276 RESID 208 (I): CA 65.150 65.150 64.603 0.547 RESID 208 (I): H 7.950 7.950 7.310 0.640 RESID 209 (M): N 119.250 119.250 120.189 -0.939 RESID 209 (M): HA 3.450 3.450 3.860 -0.410 RESID 209 (M): CA 60.010 60.010 59.061 0.949 RESID 209 (M): H 8.860 8.860 8.623 0.237 RESID 210 (E): N 117.310 117.310 117.713 -0.403 RESID 210 (E): HA 3.610 3.610 3.965 -0.355 RESID 210 (E): CA 60.730 60.730 59.685 1.045 RESID 210 (E): H 8.530 8.530 8.085 0.445 RESID 211 (R): N 117.840 117.840 119.466 -1.626 RESID 211 (R): HA 4.150 4.150 4.072 0.078 RESID 211 (R): CA 58.550 58.550 58.355 0.195 RESID 211 (R): H 7.190 7.190 7.250 -0.060 RESID 212 (V): N 120.270 120.270 120.443 -0.173 RESID 212 (V): HA 3.470 3.470 3.572 -0.102 RESID 212 (V): CA 66.320 66.320 65.933 0.387 RESID 212 (V): H 8.290 8.290 8.355 -0.065 RESID 213 (V): N 119.290 119.290 118.755 0.535 RESID 213 (V): HA 3.620 3.620 3.659 -0.039 RESID 213 (V): CA 66.230 66.230 66.236 -0.006 RESID 213 (V): H 9.090 9.090 7.620 1.470 RESID 214 (E): N 121.240 121.240 118.181 3.059 RESID 214 (E): HA 3.540 3.540 3.966 -0.426 RESID 214 (E): CA 61.010 61.010 59.313 1.697 RESID 214 (E): H 8.060 8.060 7.442 0.618 RESID 215 (Q): N 114.670 114.670 118.652 -3.982 RESID 215 (Q): HA 3.940 3.940 4.106 -0.166 RESID 215 (Q): CA 58.590 58.590 57.924 0.666 RESID 215 (Q): H 7.110 7.110 8.538 -1.428 RESID 216 (M): N 119.420 119.420 116.606 2.814 RESID 216 (M): HA 4.120 4.120 4.285 -0.165 RESID 216 (M): CA 59.800 59.800 58.501 1.299 RESID 216 (M): H 7.930 7.930 8.125 -0.195 RESID 217 (C): N 119.180 119.180 118.909 0.271 RESID 217 (C): HA 4.360 4.360 4.307 0.053 RESID 217 (C): CA 59.830 59.830 62.324 -2.494 RESID 217 (C): H 9.290 9.290 7.522 1.768 RESID 218 (I): N 123.830 123.830 119.805 4.025 RESID 218 (I): HA 3.480 3.480 3.814 -0.334 RESID 218 (I): CA 66.760 66.760 64.540 2.220 RESID 218 (I): H 8.290 8.290 7.563 0.727 RESID 219 (T): N 118.510 118.510 115.640 2.870 RESID 219 (T): HA 3.880 3.880 4.208 -0.328 RESID 219 (T): CA 67.270 67.270 65.537 1.733 RESID 219 (T): H 8.040 8.040 8.036 0.004 RESID 220 (Q): N 122.470 122.470 118.994 3.476 RESID 220 (Q): HA 3.620 3.620 4.084 -0.464 RESID 220 (Q): CA 58.570 58.570 58.931 -0.361 RESID 220 (Q): H 8.800 8.800 7.696 1.104 RESID 221 (Y): N 120.710 120.710 121.831 -1.121 RESID 221 (Y): HA 2.880 2.880 4.201 -1.321 RESID 221 (Y): CA 62.150 62.150 61.840 0.310 RESID 221 (Y): H 8.580 8.580 8.501 0.079 RESID 222 (Q): N 119.940 119.940 117.104 2.836 RESID 222 (Q): HA 3.700 3.700 3.684 0.016 RESID 222 (Q): CA 59.080 59.080 59.809 -0.729 RESID 222 (Q): H 8.190 8.190 8.498 -0.308 RESID 223 (R): N 119.010 119.010 120.089 -1.079 RESID 223 (R): HA 3.950 3.950 4.028 -0.078 RESID 223 (R): CA 59.290 59.290 59.074 0.216 RESID 223 (R): H 8.040 8.040 7.450 0.590 RESID 224 (E): N 117.730 117.730 119.289 -1.559 RESID 224 (E): HA 4.000 4.000 3.988 0.012 RESID 224 (E): CA 57.720 57.720 58.755 -1.035 RESID 224 (E): H 8.300 8.300 8.577 -0.277 RESID 225 (S): N 115.010 115.010 114.794 0.216 RESID 225 (S): HA 3.940 3.940 4.264 -0.324 RESID 225 (S): CA 61.080 61.080 62.221 -1.141 RESID 225 (S): H 8.300 8.300 8.305 -0.005 RESID 226 (Q): N 120.360 120.360 120.723 -0.363 RESID 226 (Q): HA 4.120 4.120 4.360 -0.240 RESID 226 (Q): CA 57.900 57.900 58.836 -0.936 RESID 226 (Q): H 7.610 7.610 7.512 0.098 RESID 227 (A): N 120.990 120.990 121.563 -0.573 RESID 227 (A): HA 4.140 4.140 4.041 0.099 RESID 227 (A): CA 53.870 53.870 54.456 -0.586 RESID 227 (A): H 7.590 7.590 7.897 -0.307 RESID 228 (Y): N 118.640 118.640 121.066 -2.426 RESID 228 (Y): HA 4.210 4.210 4.224 -0.014 RESID 228 (Y): CA 59.880 59.880 60.582 -0.702 RESID 228 (Y): H 7.910 7.910 8.280 -0.370 RESID 229 (Y): N 118.590 118.590 117.240 1.350 RESID 229 (Y): HA 4.340 4.340 4.131 0.209 RESID 229 (Y): CA 59.080 59.080 57.850 1.230 RESID 229 (Y): H 7.860 7.860 7.765 0.095 RESID 230 (Q): N 119.830 119.830 116.746 3.084 RESID 230 (Q): HA 4.210 4.210 3.754 0.456 RESID 230 (Q): CA 56.230 56.230 56.176 0.054 RESID 230 (Q): H 7.910 7.910 7.309 0.601 RESID 231 (R): N 120.870 120.870 127.411 -6.541 RESID 231 (R): HA 4.220 4.220 4.157 0.063 RESID 231 (R): CA 56.720 56.720 55.950 0.770 RESID 231 (R): H 7.970 7.970 8.657 -0.687 RESID 232 (G): N 109.490 109.490 106.697 2.793 RESID 232 (G): CA 45.090 45.090 44.753 0.337 RESID 233 (A): N 124.100 124.100 122.941 1.159 RESID 233 (A): HA 4.340 4.340 4.869 -0.529 RESID 233 (A): CA 52.330 52.330 54.187 -1.857 RESID 233 (A): H 8.070 8.070 8.343 -0.273 N HA C CA CB H RESID 94 (L): -1.782 -0.378 ----- 0.376 ----- -0.202 RESID 95 (V): -3.369 -0.023 ----- 0.589 ----- -0.178 RESID 96 (P): ----- -0.123 ----- 0.412 ----- ----- RESID 97 (R): -0.823 -0.126 ----- -0.038 ----- 0.022 RESID 98 (G): 0.636 ----- ----- -0.040 ----- 0.229 RESID 99 (S): -1.658 -0.375 ----- -0.225 ----- 0.090 RESID 100 (H): -2.085 -0.277 ----- -0.654 ----- 0.212 RESID 101 (M): -0.082 -0.350 ----- 1.005 ----- -0.100 RESID 102 (S): -0.349 -0.258 ----- 0.053 ----- 0.091 RESID 103 (N): -0.322 -0.115 ----- -0.480 ----- -0.150 RESID 104 (K): -0.327 -0.030 ----- -0.965 ----- -0.091 RESID 105 (P): ----- -0.039 ----- 0.670 ----- ----- RESID 106 (S): 1.219 0.026 ----- -0.386 ----- 0.147 RESID 107 (K): -3.434 -0.096 ----- 0.828 ----- -0.164 RESID 108 (P): ----- -0.074 ----- 0.022 ----- ----- RESID 109 (K): -2.516 -0.260 ----- -0.366 ----- 0.027 RESID 110 (T): -0.382 -0.249 ----- 0.556 ----- -0.025 RESID 111 (N): 2.940 -0.248 ----- -0.220 ----- -0.072 RESID 112 (M): 0.059 -0.013 ----- -0.573 ----- -0.123 RESID 113 (K): -2.941 -0.575 ----- 0.125 ----- -0.098 RESID 114 (H): 0.612 -0.137 ----- 0.091 ----- 0.172 RESID 115 (V): 1.690 -0.160 ----- -0.012 ----- -0.282 RESID 116 (A): -0.545 -0.402 ----- 0.251 ----- 0.081 RESID 117 (G): -0.639 ----- ----- -0.423 ----- -0.233 RESID 118 (A): 0.561 -0.482 ----- 0.244 ----- 0.173 RESID 119 (A): -2.187 -0.379 ----- 0.573 ----- -0.090 RESID 120 (A): -2.114 -0.348 ----- 0.772 ----- -0.222 RESID 121 (A): -1.014 -0.196 ----- 0.737 ----- -0.352 RESID 122 (G): -2.028 ----- ----- 0.717 ----- -0.001 RESID 123 (A): -4.509 -0.092 ----- 0.126 ----- 0.069 RESID 124 (V): -5.190 -0.472 ----- 0.731 ----- -0.092 RESID 125 (V): -0.485 -0.291 ----- 0.507 ----- -0.127 RESID 126 (G): 0.781 ----- ----- 0.103 ----- -0.052 RESID 127 (G): 0.000 ----- ----- 0.370 ----- 0.429 RESID 128 (L): 3.393 -0.274 ----- -0.651 ----- 0.400 RESID 129 (G): 1.081 ----- ----- 1.825 ----- 0.500 RESID 130 (G): -0.153 ----- ----- 0.376 ----- 1.319 RESID 131 (Y): -1.866 -0.356 ----- 2.928 ----- -0.061 RESID 132 (M): -2.518 0.170 ----- -2.063 ----- 0.412 RESID 133 (L): -6.761 0.210 ----- -0.274 ----- 0.052 RESID 134 (G): 2.054 ----- ----- -0.451 ----- 0.874 RESID 135 (S): -1.176 0.011 ----- -0.589 ----- -0.277 RESID 136 (V): 0.019 -0.232 ----- 1.801 ----- 0.686 RESID 137 (M): 2.121 -0.136 ----- -1.767 ----- 0.524 RESID 138 (S): 0.284 -0.419 ----- 0.046 ----- -0.104 RESID 139 (R): 3.622 -0.035 ----- -0.693 ----- 0.538 RESID 140 (P): ----- -0.191 ----- -0.718 ----- ----- RESID 141 (L): 9.347 -0.302 ----- -0.121 ----- 0.324 RESID 142 (I): 2.523 -0.266 ----- -0.561 ----- -0.421 RESID 143 (H): -5.114 0.180 ----- -1.632 ----- -0.130 RESID 144 (F): -0.706 -0.225 ----- 0.780 ----- 1.632 RESID 145 (G): 2.752 ----- ----- 0.325 ----- 0.301 RESID 146 (N): -6.350 0.055 ----- -0.966 ----- -0.725 RESID 147 (D): 4.395 -0.078 ----- 0.723 ----- 0.269 RESID 148 (Y): -2.220 -0.133 ----- 0.240 ----- 0.167 RESID 149 (E): 1.794 -0.356 ----- 0.168 ----- -0.688 RESID 150 (D): -1.338 0.405 ----- 1.288 ----- -0.261 RESID 151 (R): -0.039 0.085 ----- -0.054 ----- 0.004 RESID 152 (Y): 1.788 -0.078 ----- -0.008 ----- 0.121 RESID 153 (Y): -1.066 -0.013 ----- 0.482 ----- 1.280 RESID 154 (R): -0.288 0.008 ----- 0.828 ----- -0.288 RESID 155 (E): -2.560 -0.036 ----- -0.736 ----- 0.113 RESID 156 (N): -1.951 0.502 ----- 1.036 ----- -0.660 RESID 157 (M): -0.109 -0.262 ----- 2.226 ----- 0.442 RESID 158 (Y): -0.218 -0.118 ----- 0.836 ----- 0.176 RESID 159 (R): -1.315 0.247 ----- -1.017 ----- 0.415 RESID 160 (Y): 4.652 -0.153 ----- 0.889 ----- 0.335 RESID 161 (P): ----- -0.110 ----- 0.860 ----- ----- RESID 162 (N): 0.437 -0.185 ----- -1.758 ----- -0.068 RESID 163 (Q): -7.568 0.279 ----- -2.465 ----- -0.494 RESID 164 (V): -6.703 0.549 ----- -2.822 ----- 0.426 RESID 165 (Y): -2.553 0.922 ----- -0.683 ----- -0.509 RESID 166 (Y): -5.443 -0.193 ----- -0.838 ----- 0.723 RESID 167 (R): 1.269 ----- ----- 1.936 ----- -0.400 RESID 168 (P): ----- 0.146 ----- 1.766 ----- ----- RESID 169 (V): 1.642 0.147 ----- 3.416 ----- 0.194 RESID 170 (D): ----- ----- ----- -0.797 ----- ----- RESID 171 (Q): -4.744 ----- ----- ----- ----- 0.182 RESID 174 (N): ----- ----- ----- -1.354 ----- ----- RESID 175 (Q): 0.884 -0.753 ----- -0.121 ----- 0.166 RESID 176 (N): -1.307 0.068 ----- 0.453 ----- 0.046 RESID 177 (N): -0.297 0.149 ----- 0.016 ----- 0.508 RESID 178 (F): 7.208 -0.628 ----- ----- ----- 0.639 RESID 179 (V): -0.081 0.316 ----- 0.890 ----- 1.166 RESID 180 (H): -2.983 0.270 ----- -0.781 ----- 0.253 RESID 181 (D): -0.042 0.226 ----- 0.506 ----- -0.425 RESID 182 (C): -1.469 0.313 ----- -3.635 ----- -0.001 RESID 183 (V): 5.933 0.098 ----- -0.615 ----- 1.669 RESID 184 (N): -1.795 -0.007 ----- 0.363 ----- 0.235 RESID 185 (I): -0.535 0.048 ----- -2.157 ----- 0.203 RESID 186 (T): 1.383 -0.155 ----- 2.075 ----- 0.586 RESID 187 (V): -1.015 -0.113 ----- 1.605 ----- 0.266 RESID 188 (K): 0.461 -0.130 ----- 0.891 ----- -0.078 RESID 189 (Q): 0.004 -0.273 ----- -0.647 ----- 0.413 RESID 190 (H): 0.479 -0.115 ----- -0.293 ----- -0.520 RESID 191 (T): -1.222 -0.098 ----- 0.176 ----- -0.136 RESID 198 (G): -0.375 ----- ----- -0.727 ----- -0.310 RESID 199 (E): -2.410 -0.307 ----- 1.398 ----- 0.139 RESID 200 (N): -3.722 -0.051 ----- 0.431 ----- 0.178 RESID 201 (F): 4.308 0.345 ----- -0.212 ----- 0.038 RESID 202 (T): 1.974 -0.128 ----- -0.018 ----- 1.112 RESID 203 (E): -0.811 0.008 ----- 0.534 ----- 0.135 RESID 204 (T): 1.919 -0.340 ----- 1.648 ----- -0.026 RESID 205 (D): -3.133 -0.019 ----- 1.118 ----- -0.157 RESID 206 (I): 1.031 -0.227 ----- 0.882 ----- -0.015 RESID 207 (K): -0.750 0.011 ----- -0.062 ----- 0.445 RESID 208 (I): -0.542 -0.276 ----- 0.547 ----- 0.640 RESID 209 (M): -0.939 -0.410 ----- 0.949 ----- 0.237 RESID 210 (E): -0.403 -0.355 ----- 1.045 ----- 0.445 RESID 211 (R): -1.626 0.078 ----- 0.195 ----- -0.060 RESID 212 (V): -0.173 -0.102 ----- 0.387 ----- -0.065 RESID 213 (V): 0.535 -0.039 ----- -0.006 ----- 1.470 RESID 214 (E): 3.059 -0.426 ----- 1.697 ----- 0.618 RESID 215 (Q): -3.982 -0.166 ----- 0.666 ----- -1.428 RESID 216 (M): 2.814 -0.165 ----- 1.299 ----- -0.195 RESID 217 (C): 0.271 0.053 ----- -2.494 ----- 1.768 RESID 218 (I): 4.025 -0.334 ----- 2.220 ----- 0.727 RESID 219 (T): 2.870 -0.328 ----- 1.733 ----- 0.004 RESID 220 (Q): 3.476 -0.464 ----- -0.361 ----- 1.104 RESID 221 (Y): -1.121 -1.321 ----- 0.310 ----- 0.079 RESID 222 (Q): 2.836 0.016 ----- -0.729 ----- -0.308 RESID 223 (R): -1.079 -0.078 ----- 0.216 ----- 0.590 RESID 224 (E): -1.559 0.012 ----- -1.035 ----- -0.277 RESID 225 (S): 0.216 -0.324 ----- -1.141 ----- -0.005 RESID 226 (Q): -0.363 -0.240 ----- -0.936 ----- 0.098 RESID 227 (A): -0.573 0.099 ----- -0.586 ----- -0.307 RESID 228 (Y): -2.426 -0.014 ----- -0.702 ----- -0.370 RESID 229 (Y): 1.350 0.209 ----- 1.230 ----- 0.095 RESID 230 (Q): 3.084 0.456 ----- 0.054 ----- 0.601 RESID 231 (R): -6.541 0.063 ----- 0.770 ----- -0.687 RESID 232 (G): 2.793 ----- ----- 0.337 ----- ----- RESID 233 (A): 1.159 -0.529 ----- -1.857 ----- -0.273 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 125 Average Difference: 0.327 +/- 2.743 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 141 Average Difference: 0.071 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 131 Average Difference: -0.116 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 125 Average Difference: -0.147 +/- 0.498 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 110.426 0.164 RESID 93 (G): CA 45.090 45.090 44.665 0.425 RESID 93 (G): H 8.400 8.400 9.086 -0.686 RESID 94 (L): N 121.830 121.830 120.022 1.808 RESID 94 (L): HA 4.350 4.350 4.143 0.207 RESID 94 (L): CA 54.930 54.930 55.691 -0.761 RESID 94 (L): H 8.090 8.090 8.323 -0.233 RESID 95 (V): N 123.650 123.650 119.158 4.492 RESID 95 (V): HA 4.390 4.390 4.386 0.004 RESID 95 (V): CA 59.790 59.790 59.891 -0.101 RESID 95 (V): H 8.190 8.190 7.666 0.524 RESID 96 (P): HA 4.400 4.400 4.544 -0.144 RESID 96 (P): CA 63.090 63.090 62.199 0.891 RESID 97 (R): N 122.070 122.070 120.046 2.024 RESID 97 (R): HA 4.300 4.300 4.209 0.091 RESID 97 (R): CA 56.330 56.330 56.268 0.062 RESID 97 (R): H 8.480 8.480 8.477 0.003 RESID 98 (G): N 110.220 110.220 112.445 -2.225 RESID 98 (G): CA 45.110 45.110 45.033 0.077 RESID 98 (G): H 8.450 8.450 8.633 -0.183 RESID 99 (S): N 115.430 115.430 117.039 -1.609 RESID 99 (S): HA 4.410 4.410 4.438 -0.028 RESID 99 (S): CA 58.260 58.260 58.333 -0.073 RESID 99 (S): H 8.210 8.210 8.243 -0.033 RESID 100 (H): N 120.530 120.530 123.870 -3.340 RESID 100 (H): HA 4.710 4.710 4.825 -0.115 RESID 100 (H): CA 55.450 55.450 56.054 -0.604 RESID 100 (H): H 8.580 8.580 8.582 -0.002 RESID 101 (M): N 121.880 121.880 123.489 -1.609 RESID 101 (M): HA 4.470 4.470 4.787 -0.317 RESID 101 (M): CA 55.420 55.420 55.314 0.106 RESID 101 (M): H 8.360 8.360 8.519 -0.159 RESID 102 (S): N 117.310 117.310 118.124 -0.814 RESID 102 (S): HA 4.440 4.440 4.588 -0.148 RESID 102 (S): CA 58.130 58.130 58.033 0.097 RESID 102 (S): H 8.420 8.420 8.487 -0.067 RESID 103 (N): N 121.190 121.190 123.031 -1.841 RESID 103 (N): HA 4.720 4.720 4.760 -0.040 RESID 103 (N): CA 52.960 52.960 53.473 -0.513 RESID 103 (N): H 8.460 8.460 8.545 -0.085 RESID 104 (K): N 122.860 122.860 123.414 -0.554 RESID 104 (K): HA 4.590 4.590 4.726 -0.136 RESID 104 (K): CA 54.130 54.130 53.634 0.496 RESID 104 (K): H 8.270 8.270 8.518 -0.248 RESID 105 (P): HA 4.450 4.450 4.520 -0.070 RESID 105 (P): CA 63.070 63.070 63.159 -0.089 RESID 106 (S): N 117.030 117.030 120.347 -3.317 RESID 106 (S): HA 4.430 4.430 4.856 -0.426 RESID 106 (S): CA 58.040 58.040 57.516 0.524 RESID 106 (S): H 8.460 8.460 8.452 0.008 RESID 107 (K): N 124.250 124.250 121.193 3.057 RESID 107 (K): HA 4.620 4.620 4.835 -0.215 RESID 107 (K): CA 54.150 54.150 54.050 0.100 RESID 107 (K): H 8.350 8.350 8.198 0.152 RESID 108 (P): HA 4.410 4.410 4.424 -0.014 RESID 108 (P): CA 63.010 63.010 62.489 0.521 RESID 109 (K): N 122.100 122.100 121.746 0.354 RESID 109 (K): HA 4.330 4.330 4.445 -0.115 RESID 109 (K): CA 56.320 56.320 55.724 0.596 RESID 109 (K): H 8.520 8.520 8.502 0.018 RESID 110 (T): N 115.400 115.400 117.485 -2.085 RESID 110 (T): HA 4.320 4.320 4.341 -0.021 RESID 110 (T): CA 61.600 61.600 63.206 -1.606 RESID 110 (T): H 8.140 8.140 8.304 -0.164 RESID 111 (N): N 121.410 121.410 124.741 -3.331 RESID 111 (N): HA 4.720 4.720 4.775 -0.055 RESID 111 (N): CA 53.030 53.030 53.056 -0.026 RESID 111 (N): H 8.540 8.540 8.771 -0.231 RESID 112 (M): N 121.350 121.350 120.402 0.948 RESID 112 (M): HA 4.430 4.430 4.227 0.203 RESID 112 (M): CA 55.380 55.380 55.629 -0.249 RESID 112 (M): H 8.350 8.350 8.153 0.197 RESID 113 (K): N 122.440 122.440 122.061 0.379 RESID 113 (K): HA 4.240 4.240 4.565 -0.325 RESID 113 (K): CA 56.310 56.310 56.298 0.012 RESID 113 (K): H 8.300 8.300 8.208 0.092 RESID 114 (H): N 120.690 120.690 117.539 3.151 RESID 114 (H): HA 4.680 4.680 4.784 -0.104 RESID 114 (H): CA 55.240 55.240 55.386 -0.146 RESID 114 (H): H 8.500 8.500 8.315 0.185 RESID 115 (V): N 122.760 122.760 120.877 1.883 RESID 115 (V): HA 4.080 4.080 4.667 -0.587 RESID 115 (V): CA 61.950 61.950 62.499 -0.549 RESID 115 (V): H 8.180 8.180 9.349 -1.169 RESID 116 (A): N 128.280 128.280 127.787 0.493 RESID 116 (A): HA 4.290 4.290 5.136 -0.846 RESID 116 (A): CA 52.530 52.530 52.270 0.260 RESID 116 (A): H 8.460 8.460 9.770 -1.310 RESID 117 (G): N 108.690 108.690 108.750 -0.060 RESID 117 (G): CA 45.040 45.040 45.388 -0.348 RESID 117 (G): H 8.370 8.370 10.524 -2.154 RESID 118 (A): N 123.840 123.840 123.211 0.629 RESID 118 (A): HA 4.280 4.280 5.457 -1.177 RESID 118 (A): CA 52.410 52.410 52.443 -0.033 RESID 118 (A): H 8.140 8.140 10.643 -2.503 RESID 119 (A): N 123.300 123.300 123.288 0.012 RESID 119 (A): HA 4.260 4.260 5.336 -1.076 RESID 119 (A): CA 52.320 52.320 52.191 0.129 RESID 119 (A): H 8.290 8.290 10.565 -2.275 RESID 120 (A): N 123.370 123.370 123.310 0.060 RESID 120 (A): HA 4.250 4.250 5.295 -1.045 RESID 120 (A): CA 52.290 52.290 52.424 -0.134 RESID 120 (A): H 8.210 8.210 10.639 -2.429 RESID 121 (A): N 123.340 123.340 123.783 -0.443 RESID 121 (A): HA 4.280 4.280 5.299 -1.019 RESID 121 (A): CA 52.600 52.600 51.822 0.778 RESID 121 (A): H 8.240 8.240 10.461 -2.221 RESID 122 (G): N 107.920 107.920 107.817 0.103 RESID 122 (G): CA 45.040 45.040 45.414 -0.374 RESID 122 (G): H 8.270 8.270 8.269 0.001 RESID 123 (A): N 123.510 123.510 129.461 -5.951 RESID 123 (A): HA 4.340 4.340 4.762 -0.422 RESID 123 (A): CA 52.230 52.230 52.593 -0.363 RESID 123 (A): H 8.060 8.060 8.128 -0.068 RESID 124 (V): N 119.700 119.700 123.394 -3.694 RESID 124 (V): HA 4.100 4.100 4.300 -0.200 RESID 124 (V): CA 62.240 62.240 61.546 0.694 RESID 124 (V): H 8.130 8.130 8.220 -0.090 RESID 125 (V): N 124.750 124.750 126.567 -1.817 RESID 125 (V): HA 4.080 4.080 4.133 -0.053 RESID 125 (V): CA 62.520 62.520 62.731 -0.211 RESID 125 (V): H 8.260 8.260 8.264 -0.004 RESID 126 (G): N 113.270 113.270 114.328 -1.058 RESID 126 (G): CA 45.240 45.240 44.004 1.236 RESID 126 (G): H 8.550 8.550 8.181 0.369 RESID 127 (G): N 108.440 108.440 110.818 -2.378 RESID 127 (G): CA 45.260 45.260 44.451 0.809 RESID 127 (G): H 8.260 8.260 8.482 -0.222 RESID 128 (L): N 121.690 121.690 122.408 -0.718 RESID 128 (L): HA 4.350 4.350 4.171 0.179 RESID 128 (L): CA 54.850 54.850 54.975 -0.125 RESID 128 (L): H 8.200 8.200 7.870 0.330 RESID 129 (G): N 109.760 109.760 107.909 1.851 RESID 129 (G): CA 46.130 46.130 44.250 1.880 RESID 129 (G): H 8.510 8.510 8.206 0.304 RESID 130 (G): N 109.030 109.030 109.237 -0.207 RESID 130 (G): CA 45.090 45.090 44.976 0.114 RESID 130 (G): H 8.330 8.330 7.295 1.035 RESID 131 (Y): N 117.720 117.720 119.482 -1.762 RESID 131 (Y): HA 4.450 4.450 4.646 -0.196 RESID 131 (Y): CA 58.020 58.020 54.650 3.370 RESID 131 (Y): H 7.750 7.750 7.554 0.196 RESID 132 (M): N 121.170 121.170 122.546 -1.376 RESID 132 (M): HA 4.520 4.520 4.602 -0.082 RESID 132 (M): CA 53.620 53.620 54.138 -0.518 RESID 132 (M): H 9.070 9.070 8.678 0.392 RESID 133 (L): N 121.230 121.230 128.131 -6.901 RESID 133 (L): HA 4.500 4.500 4.656 -0.156 RESID 133 (L): CA 53.250 53.250 52.951 0.299 RESID 133 (L): H 8.060 8.060 8.320 -0.260 RESID 134 (G): N 114.860 114.860 110.124 4.736 RESID 134 (G): CA 44.810 44.810 45.253 -0.443 RESID 134 (G): H 9.350 9.350 8.616 0.734 RESID 135 (S): N 113.130 113.130 118.588 -5.458 RESID 135 (S): HA 4.440 4.440 4.449 -0.009 RESID 135 (S): CA 58.390 58.390 58.849 -0.459 RESID 135 (S): H 8.290 8.290 8.789 -0.499 RESID 136 (V): N 121.920 121.920 121.363 0.557 RESID 136 (V): HA 4.040 4.040 4.291 -0.251 RESID 136 (V): CA 64.070 64.070 62.514 1.556 RESID 136 (V): H 8.460 8.460 8.016 0.444 RESID 137 (M): N 126.160 126.160 124.434 1.726 RESID 137 (M): HA 4.780 4.780 4.689 0.091 RESID 137 (M): CA 53.730 53.730 55.526 -1.796 RESID 137 (M): H 8.860 8.860 8.382 0.478 RESID 138 (S): N 116.210 116.210 119.738 -3.528 RESID 138 (S): HA 4.310 4.310 4.419 -0.109 RESID 138 (S): CA 58.660 58.660 59.038 -0.378 RESID 138 (S): H 8.400 8.400 8.582 -0.182 RESID 139 (R): N 126.130 126.130 121.650 4.480 RESID 139 (R): HA 4.400 4.400 4.477 -0.077 RESID 139 (R): CA 54.970 54.970 55.124 -0.154 RESID 139 (R): H 8.620 8.620 7.912 0.708 RESID 140 (P): HA 4.360 4.360 4.555 -0.195 RESID 140 (P): CA 62.440 62.440 63.038 -0.598 RESID 141 (L): N 125.170 125.170 115.454 9.716 RESID 141 (L): HA 4.550 4.550 4.713 -0.163 RESID 141 (L): CA 54.310 54.310 54.457 -0.147 RESID 141 (L): H 8.680 8.680 8.398 0.282 RESID 142 (I): N 122.270 122.270 116.535 5.735 RESID 142 (I): HA 3.920 3.920 4.020 -0.100 RESID 142 (I): CA 59.500 59.500 60.513 -1.012 RESID 142 (I): H 6.950 6.950 7.255 -0.305 RESID 143 (H): N 121.930 121.930 126.830 -4.900 RESID 143 (H): HA 4.920 4.920 4.857 0.063 RESID 143 (H): CA 54.050 54.050 55.011 -0.961 RESID 143 (H): H 8.300 8.300 8.317 -0.017 RESID 144 (F): N 125.280 125.280 122.832 2.448 RESID 144 (F): HA 4.200 4.200 4.447 -0.247 RESID 144 (F): CA 59.880 59.880 59.112 0.768 RESID 144 (F): H 10.290 10.290 8.736 1.554 RESID 145 (G): N 108.730 108.730 106.057 2.673 RESID 145 (G): CA 45.640 45.640 45.126 0.514 RESID 145 (G): H 9.010 9.010 8.566 0.444 RESID 146 (N): N 114.440 114.440 119.317 -4.877 RESID 146 (N): HA 4.840 4.840 4.946 -0.106 RESID 146 (N): CA 52.550 52.550 52.260 0.290 RESID 146 (N): H 7.260 7.260 8.099 -0.839 RESID 147 (D): N 123.420 123.420 120.398 3.022 RESID 147 (D): HA 4.410 4.410 4.688 -0.278 RESID 147 (D): CA 57.780 57.780 56.897 0.883 RESID 147 (D): H 8.960 8.960 8.687 0.273 RESID 148 (Y): N 120.140 120.140 121.823 -1.683 RESID 148 (Y): HA 4.200 4.200 4.350 -0.150 RESID 148 (Y): CA 61.690 61.690 61.590 0.100 RESID 148 (Y): H 8.370 8.370 8.237 0.133 RESID 149 (E): N 119.660 119.660 118.029 1.631 RESID 149 (E): HA 3.530 3.530 3.947 -0.417 RESID 149 (E): CA 59.790 59.790 59.731 0.059 RESID 149 (E): H 8.310 8.310 8.967 -0.657 RESID 150 (D): N 118.270 118.270 119.091 -0.821 RESID 150 (D): HA 4.680 4.680 4.215 0.465 RESID 150 (D): CA 58.530 58.530 56.148 2.382 RESID 150 (D): H 7.990 7.990 8.101 -0.111 RESID 151 (R): N 120.120 120.120 120.470 -0.350 RESID 151 (R): HA 3.980 3.980 3.901 0.079 RESID 151 (R): CA 59.400 59.400 59.617 -0.217 RESID 151 (R): H 8.080 8.080 8.240 -0.160 RESID 152 (Y): N 121.190 121.190 120.431 0.759 RESID 152 (Y): HA 3.840 3.840 3.959 -0.119 RESID 152 (Y): CA 61.980 61.980 62.526 -0.546 RESID 152 (Y): H 8.440 8.440 8.438 0.002 RESID 153 (Y): N 119.240 119.240 118.574 0.666 RESID 153 (Y): HA 4.270 4.270 4.610 -0.340 RESID 153 (Y): CA 61.330 61.330 60.448 0.882 RESID 153 (Y): H 8.800 8.800 7.477 1.323 RESID 154 (R): N 116.780 116.780 116.342 0.438 RESID 154 (R): HA 3.670 3.670 3.872 -0.202 RESID 154 (R): CA 59.750 59.750 57.945 1.805 RESID 154 (R): H 7.650 7.650 8.039 -0.389 RESID 155 (E): N 115.760 115.760 118.857 -3.097 RESID 155 (E): HA 4.080 4.080 4.226 -0.146 RESID 155 (E): CA 58.060 58.060 57.948 0.112 RESID 155 (E): H 8.000 8.000 8.100 -0.100 RESID 156 (N): N 115.180 115.180 119.499 -4.319 RESID 156 (N): HA 4.610 4.610 4.256 0.354 RESID 156 (N): CA 54.340 54.340 54.173 0.167 RESID 156 (N): H 7.550 7.550 8.251 -0.701 RESID 157 (M): N 119.090 119.090 116.435 2.655 RESID 157 (M): HA 3.640 3.640 3.991 -0.351 RESID 157 (M): CA 59.900 59.900 58.565 1.335 RESID 157 (M): H 7.550 7.550 7.311 0.239 RESID 158 (Y): N 114.330 114.330 114.929 -0.599 RESID 158 (Y): HA 4.190 4.190 4.338 -0.148 RESID 158 (Y): CA 59.150 59.150 58.127 1.023 RESID 158 (Y): H 7.580 7.580 7.511 0.069 RESID 159 (R): N 118.600 118.600 119.287 -0.687 RESID 159 (R): HA 4.050 4.050 3.678 0.372 RESID 159 (R): CA 56.310 56.310 57.521 -1.211 RESID 159 (R): H 7.540 7.540 7.087 0.453 RESID 160 (Y): N 119.820 119.820 113.467 6.353 RESID 160 (Y): HA 4.930 4.930 5.041 -0.111 RESID 160 (Y): CA 54.140 54.140 53.606 0.534 RESID 160 (Y): H 7.400 7.400 6.998 0.402 RESID 161 (P): HA 4.460 4.460 4.573 -0.113 RESID 161 (P): CA 63.580 63.580 62.837 0.743 RESID 162 (N): N 115.480 115.480 115.155 0.325 RESID 162 (N): HA 4.670 4.670 4.809 -0.139 RESID 162 (N): CA 51.570 51.570 53.120 -1.550 RESID 162 (N): H 8.500 8.500 8.380 0.120 RESID 163 (Q): N 112.870 112.870 119.889 -7.019 RESID 163 (Q): HA 4.530 4.530 4.452 0.078 RESID 163 (Q): CA 54.240 54.240 56.002 -1.762 RESID 163 (Q): H 7.300 7.300 8.089 -0.789 RESID 164 (V): N 112.970 112.970 119.718 -6.748 RESID 164 (V): HA 4.920 4.920 4.343 0.577 RESID 164 (V): CA 58.770 58.770 61.051 -2.281 RESID 164 (V): H 8.610 8.610 7.998 0.612 RESID 165 (Y): N 121.190 121.190 125.722 -4.532 RESID 165 (Y): HA 5.570 5.570 4.780 0.790 RESID 165 (Y): CA 57.040 57.040 56.528 0.512 RESID 165 (Y): H 8.430 8.430 8.347 0.083 RESID 166 (Y): N 111.090 111.090 117.274 -6.184 RESID 166 (Y): HA 4.810 4.810 5.118 -0.308 RESID 166 (Y): CA 55.940 55.940 55.246 0.694 RESID 166 (Y): H 8.550 8.550 7.974 0.576 RESID 167 (R): N 121.560 121.560 119.354 2.206 RESID 167 (R): CA 54.440 54.440 52.714 1.726 RESID 167 (R): H 8.450 8.450 8.731 -0.281 RESID 168 (P): HA 4.560 4.560 4.520 0.040 RESID 168 (P): CA 63.550 63.550 62.457 1.093 RESID 169 (V): N 119.190 119.190 119.814 -0.624 RESID 169 (V): HA 4.220 4.220 3.931 0.289 RESID 169 (V): CA 63.520 63.520 62.229 1.291 RESID 169 (V): H 8.580 8.580 8.068 0.512 RESID 170 (D): CA 54.400 54.400 52.933 1.467 RESID 171 (Q): N 115.590 115.590 118.873 -3.283 RESID 171 (Q): H 8.220 8.220 8.668 -0.448 RESID 174 (N): CA 52.380 52.380 52.832 -0.452 RESID 175 (Q): N 119.820 119.820 119.309 0.511 RESID 175 (Q): HA 2.980 2.980 3.783 -0.803 RESID 175 (Q): CA 59.070 59.070 59.194 -0.124 RESID 175 (Q): H 8.620 8.620 8.515 0.105 RESID 176 (N): N 117.320 117.320 117.803 -0.483 RESID 176 (N): HA 4.230 4.230 4.141 0.089 RESID 176 (N): CA 56.490 56.490 55.731 0.759 RESID 176 (N): H 8.400 8.400 8.417 -0.017 RESID 177 (N): N 118.470 118.470 119.544 -1.074 RESID 177 (N): HA 4.560 4.560 4.498 0.062 RESID 177 (N): CA 56.160 56.160 56.152 0.008 RESID 177 (N): H 8.590 8.590 7.985 0.605 RESID 178 (F): N 121.170 121.170 113.078 8.092 RESID 178 (F): HA 4.210 4.210 4.676 -0.466 RESID 178 (F): H 8.410 8.410 7.639 0.771 RESID 179 (V): N 120.330 120.330 120.867 -0.537 RESID 179 (V): HA 3.430 3.430 3.239 0.191 RESID 179 (V): CA 67.690 67.690 65.711 1.979 RESID 179 (V): H 8.900 8.900 7.602 1.298 RESID 180 (H): N 116.640 116.640 117.313 -0.673 RESID 180 (H): HA 4.310 4.310 4.124 0.186 RESID 180 (H): CA 59.330 59.330 59.443 -0.113 RESID 180 (H): H 8.370 8.370 7.992 0.378 RESID 181 (D): N 118.490 118.490 118.239 0.251 RESID 181 (D): HA 4.550 4.550 4.182 0.368 RESID 181 (D): CA 57.170 57.170 55.325 1.845 RESID 181 (D): H 7.480 7.480 7.026 0.454 RESID 182 (C): N 119.320 119.320 120.336 -1.016 RESID 182 (C): HA 4.680 4.680 4.486 0.194 RESID 182 (C): CA 58.460 58.460 61.195 -2.735 RESID 182 (C): H 8.080 8.080 7.877 0.203 RESID 183 (V): N 124.480 124.480 119.700 4.780 RESID 183 (V): HA 3.650 3.650 3.511 0.139 RESID 183 (V): CA 66.410 66.410 67.162 -0.752 RESID 183 (V): H 9.170 9.170 8.146 1.024 RESID 184 (N): N 116.530 116.530 118.654 -2.124 RESID 184 (N): HA 4.280 4.280 4.444 -0.164 RESID 184 (N): CA 56.650 56.650 56.278 0.372 RESID 184 (N): H 7.640 7.640 7.441 0.199 RESID 185 (I): N 117.850 117.850 119.885 -2.035 RESID 185 (I): HA 3.710 3.710 3.600 0.110 RESID 185 (I): CA 62.260 62.260 65.369 -3.109 RESID 185 (I): H 8.630 8.630 8.031 0.599 RESID 186 (T): N 117.980 117.980 116.566 1.414 RESID 186 (T): HA 4.020 4.020 4.104 -0.084 RESID 186 (T): CA 68.820 68.820 67.009 1.811 RESID 186 (T): H 8.110 8.110 8.142 -0.032 RESID 187 (V): N 120.320 120.320 120.600 -0.280 RESID 187 (V): HA 3.580 3.580 3.537 0.043 RESID 187 (V): CA 67.780 67.780 66.555 1.225 RESID 187 (V): H 8.700 8.700 7.985 0.715 RESID 188 (K): N 120.350 120.350 119.560 0.790 RESID 188 (K): HA 4.010 4.010 4.155 -0.145 RESID 188 (K): CA 59.670 59.670 58.937 0.733 RESID 188 (K): H 7.790 7.790 7.700 0.090 RESID 189 (Q): N 115.390 115.390 116.747 -1.357 RESID 189 (Q): HA 3.990 3.990 4.258 -0.268 RESID 189 (Q): CA 57.150 57.150 57.256 -0.106 RESID 189 (Q): H 8.140 8.140 7.973 0.167 RESID 190 (H): N 116.800 116.800 117.064 -0.264 RESID 190 (H): HA 4.560 4.560 4.551 0.009 RESID 190 (H): CA 58.100 58.100 58.559 -0.459 RESID 190 (H): H 7.800 7.800 8.118 -0.318 RESID 191 (T): N 110.420 110.420 107.882 2.538 RESID 191 (T): HA 4.360 4.360 4.652 -0.292 RESID 191 (T): CA 62.960 62.960 61.621 1.339 RESID 191 (T): H 7.910 7.910 7.793 0.117 RESID 198 (G): N 108.970 108.970 109.175 -0.205 RESID 198 (G): CA 45.600 45.600 45.894 -0.294 RESID 198 (G): H 8.150 8.150 8.100 0.050 RESID 199 (E): N 119.480 119.480 119.790 -0.310 RESID 199 (E): HA 4.210 4.210 3.911 0.299 RESID 199 (E): CA 56.320 56.320 56.678 -0.358 RESID 199 (E): H 8.000 8.000 7.958 0.042 RESID 200 (N): N 118.430 118.430 121.938 -3.508 RESID 200 (N): HA 4.580 4.580 4.807 -0.227 RESID 200 (N): CA 53.260 53.260 53.210 0.050 RESID 200 (N): H 8.410 8.410 7.910 0.500 RESID 201 (F): N 120.550 120.550 120.791 -0.241 RESID 201 (F): HA 5.160 5.160 4.838 0.322 RESID 201 (F): CA 57.010 57.010 56.901 0.109 RESID 201 (F): H 8.270 8.270 8.552 -0.282 RESID 202 (T): N 115.550 115.550 117.680 -2.130 RESID 202 (T): HA 4.640 4.640 4.321 0.319 RESID 202 (T): CA 60.420 60.420 61.711 -1.290 RESID 202 (T): H 9.650 9.650 8.505 1.145 RESID 203 (E): N 119.810 119.810 125.038 -5.228 RESID 203 (E): HA 4.030 4.030 4.012 0.018 RESID 203 (E): CA 60.000 60.000 59.164 0.836 RESID 203 (E): H 9.090 9.090 8.942 0.148 RESID 204 (T): N 116.250 116.250 114.715 1.535 RESID 204 (T): HA 3.780 3.780 4.052 -0.272 RESID 204 (T): CA 66.760 66.760 66.998 -0.238 RESID 204 (T): H 7.940 7.940 7.628 0.312 RESID 205 (D): N 119.350 119.350 121.867 -2.517 RESID 205 (D): HA 4.530 4.530 4.560 -0.030 RESID 205 (D): CA 58.190 58.190 56.886 1.304 RESID 205 (D): H 7.530 7.530 7.534 -0.004 RESID 206 (I): N 118.970 118.970 119.174 -0.204 RESID 206 (I): HA 3.440 3.440 3.684 -0.244 RESID 206 (I): CA 64.700 64.700 64.100 0.600 RESID 206 (I): H 8.090 8.090 8.345 -0.255 RESID 207 (K): N 119.450 119.450 119.616 -0.166 RESID 207 (K): HA 4.040 4.040 4.068 -0.028 RESID 207 (K): CA 59.270 59.270 59.412 -0.142 RESID 207 (K): H 7.730 7.730 7.495 0.235 RESID 208 (I): N 119.710 119.710 120.001 -0.291 RESID 208 (I): HA 3.590 3.590 3.893 -0.303 RESID 208 (I): CA 65.150 65.150 64.734 0.416 RESID 208 (I): H 7.950 7.950 7.452 0.498 RESID 209 (M): N 119.250 119.250 119.720 -0.470 RESID 209 (M): HA 3.450 3.450 3.720 -0.270 RESID 209 (M): CA 60.010 60.010 59.687 0.323 RESID 209 (M): H 8.860 8.860 8.476 0.384 RESID 210 (E): N 117.310 117.310 117.422 -0.112 RESID 210 (E): HA 3.610 3.610 3.809 -0.199 RESID 210 (E): CA 60.730 60.730 59.956 0.774 RESID 210 (E): H 8.530 8.530 8.359 0.171 RESID 211 (R): N 117.840 117.840 118.959 -1.119 RESID 211 (R): HA 4.150 4.150 4.199 -0.049 RESID 211 (R): CA 58.550 58.550 58.747 -0.197 RESID 211 (R): H 7.190 7.190 7.275 -0.085 RESID 212 (V): N 120.270 120.270 119.804 0.466 RESID 212 (V): HA 3.470 3.470 3.555 -0.085 RESID 212 (V): CA 66.320 66.320 64.958 1.362 RESID 212 (V): H 8.290 8.290 8.153 0.137 RESID 213 (V): N 119.290 119.290 119.820 -0.530 RESID 213 (V): HA 3.620 3.620 3.394 0.226 RESID 213 (V): CA 66.230 66.230 67.252 -1.022 RESID 213 (V): H 9.090 9.090 7.814 1.276 RESID 214 (E): N 121.240 121.240 118.538 2.702 RESID 214 (E): HA 3.540 3.540 3.843 -0.303 RESID 214 (E): CA 61.010 61.010 59.117 1.893 RESID 214 (E): H 8.060 8.060 7.730 0.330 RESID 215 (Q): N 114.670 114.670 118.036 -3.366 RESID 215 (Q): HA 3.940 3.940 3.975 -0.035 RESID 215 (Q): CA 58.590 58.590 57.758 0.832 RESID 215 (Q): H 7.110 7.110 8.411 -1.301 RESID 216 (M): N 119.420 119.420 119.175 0.245 RESID 216 (M): HA 4.120 4.120 4.446 -0.326 RESID 216 (M): CA 59.800 59.800 56.691 3.109 RESID 216 (M): H 7.930 7.930 7.573 0.357 RESID 217 (C): N 119.180 119.180 117.919 1.261 RESID 217 (C): HA 4.360 4.360 4.248 0.112 RESID 217 (C): CA 59.830 59.830 62.037 -2.207 RESID 217 (C): H 9.290 9.290 7.562 1.728 RESID 218 (I): N 123.830 123.830 119.932 3.898 RESID 218 (I): HA 3.480 3.480 3.773 -0.293 RESID 218 (I): CA 66.760 66.760 64.821 1.939 RESID 218 (I): H 8.290 8.290 7.799 0.491 RESID 219 (T): N 118.510 118.510 114.184 4.326 RESID 219 (T): HA 3.880 3.880 3.907 -0.027 RESID 219 (T): CA 67.270 67.270 65.957 1.313 RESID 219 (T): H 8.040 8.040 7.821 0.219 RESID 220 (Q): N 122.470 122.470 119.816 2.654 RESID 220 (Q): HA 3.620 3.620 4.019 -0.399 RESID 220 (Q): CA 58.570 58.570 57.731 0.839 RESID 220 (Q): H 8.800 8.800 7.430 1.370 RESID 221 (Y): N 120.710 120.710 122.580 -1.870 RESID 221 (Y): HA 2.880 2.880 4.204 -1.324 RESID 221 (Y): CA 62.150 62.150 61.199 0.951 RESID 221 (Y): H 8.580 8.580 8.445 0.135 RESID 222 (Q): N 119.940 119.940 116.722 3.218 RESID 222 (Q): HA 3.700 3.700 3.651 0.049 RESID 222 (Q): CA 59.080 59.080 59.250 -0.170 RESID 222 (Q): H 8.190 8.190 8.272 -0.082 RESID 223 (R): N 119.010 119.010 118.796 0.214 RESID 223 (R): HA 3.950 3.950 4.458 -0.508 RESID 223 (R): CA 59.290 59.290 57.766 1.524 RESID 223 (R): H 8.040 8.040 7.495 0.545 RESID 224 (E): N 117.730 117.730 120.446 -2.716 RESID 224 (E): HA 4.000 4.000 4.060 -0.060 RESID 224 (E): CA 57.720 57.720 58.990 -1.270 RESID 224 (E): H 8.300 8.300 8.425 -0.125 RESID 225 (S): N 115.010 115.010 115.263 -0.253 RESID 225 (S): HA 3.940 3.940 3.995 -0.056 RESID 225 (S): CA 61.080 61.080 61.489 -0.409 RESID 225 (S): H 8.300 8.300 8.291 0.009 RESID 226 (Q): N 120.360 120.360 121.308 -0.948 RESID 226 (Q): HA 4.120 4.120 4.121 -0.001 RESID 226 (Q): CA 57.900 57.900 59.100 -1.200 RESID 226 (Q): H 7.610 7.610 7.511 0.099 RESID 227 (A): N 120.990 120.990 120.511 0.479 RESID 227 (A): HA 4.140 4.140 4.158 -0.018 RESID 227 (A): CA 53.870 53.870 54.108 -0.238 RESID 227 (A): H 7.590 7.590 7.860 -0.270 RESID 228 (Y): N 118.640 118.640 119.406 -0.766 RESID 228 (Y): HA 4.210 4.210 4.050 0.160 RESID 228 (Y): CA 59.880 59.880 61.705 -1.825 RESID 228 (Y): H 7.910 7.910 7.707 0.203 RESID 229 (Y): N 118.590 118.590 114.674 3.916 RESID 229 (Y): HA 4.340 4.340 4.285 0.055 RESID 229 (Y): CA 59.080 59.080 60.556 -1.476 RESID 229 (Y): H 7.860 7.860 7.889 -0.029 RESID 230 (Q): N 119.830 119.830 117.801 2.029 RESID 230 (Q): HA 4.210 4.210 4.441 -0.231 RESID 230 (Q): CA 56.230 56.230 55.175 1.055 RESID 230 (Q): H 7.910 7.910 7.639 0.271 RESID 231 (R): N 120.870 120.870 122.728 -1.858 RESID 231 (R): HA 4.220 4.220 4.157 0.063 RESID 231 (R): CA 56.720 56.720 56.720 -0.000 RESID 231 (R): H 7.970 7.970 8.346 -0.376 RESID 232 (G): N 109.490 109.490 111.442 -1.952 RESID 232 (G): CA 45.090 45.090 44.756 0.334 RESID 233 (A): N 124.100 124.100 122.217 1.883 RESID 233 (A): HA 4.340 4.340 4.176 0.164 RESID 233 (A): CA 52.330 52.330 52.012 0.318 RESID 233 (A): H 8.070 8.070 8.095 -0.025 N HA C CA CB H RESID 94 (L): 1.808 0.207 ----- -0.761 ----- -0.233 RESID 95 (V): 4.492 0.004 ----- -0.101 ----- 0.524 RESID 96 (P): ----- -0.144 ----- 0.891 ----- ----- RESID 97 (R): 2.024 0.091 ----- 0.062 ----- 0.003 RESID 98 (G): -2.225 ----- ----- 0.077 ----- -0.183 RESID 99 (S): -1.609 -0.028 ----- -0.073 ----- -0.033 RESID 100 (H): -3.340 -0.115 ----- -0.604 ----- -0.002 RESID 101 (M): -1.609 -0.317 ----- 0.106 ----- -0.159 RESID 102 (S): -0.814 -0.148 ----- 0.097 ----- -0.067 RESID 103 (N): -1.841 -0.040 ----- -0.513 ----- -0.085 RESID 104 (K): -0.554 -0.136 ----- 0.496 ----- -0.248 RESID 105 (P): ----- -0.070 ----- -0.089 ----- ----- RESID 106 (S): -3.317 -0.426 ----- 0.524 ----- 0.008 RESID 107 (K): 3.057 -0.215 ----- 0.100 ----- 0.152 RESID 108 (P): ----- -0.014 ----- 0.521 ----- ----- RESID 109 (K): 0.354 -0.115 ----- 0.596 ----- 0.018 RESID 110 (T): -2.085 -0.021 ----- -1.606 ----- -0.164 RESID 111 (N): -3.331 -0.055 ----- -0.026 ----- -0.231 RESID 112 (M): 0.948 0.203 ----- -0.249 ----- 0.197 RESID 113 (K): 0.379 -0.325 ----- 0.012 ----- 0.092 RESID 114 (H): 3.151 -0.104 ----- -0.146 ----- 0.185 RESID 115 (V): 1.883 -0.587 ----- -0.549 ----- -1.169 RESID 116 (A): 0.493 -0.846 ----- 0.260 ----- -1.310 RESID 117 (G): -0.060 ----- ----- -0.348 ----- -2.154 RESID 118 (A): 0.629 -1.177 ----- -0.033 ----- -2.503 RESID 119 (A): 0.012 -1.076 ----- 0.129 ----- -2.275 RESID 120 (A): 0.060 -1.045 ----- -0.134 ----- -2.429 RESID 121 (A): -0.443 -1.019 ----- 0.778 ----- -2.221 RESID 122 (G): 0.103 ----- ----- -0.374 ----- 0.001 RESID 123 (A): -5.951 -0.422 ----- -0.363 ----- -0.068 RESID 124 (V): -3.694 -0.200 ----- 0.694 ----- -0.090 RESID 125 (V): -1.817 -0.053 ----- -0.211 ----- -0.004 RESID 126 (G): -1.058 ----- ----- 1.236 ----- 0.369 RESID 127 (G): -2.378 ----- ----- 0.809 ----- -0.222 RESID 128 (L): -0.718 0.179 ----- -0.125 ----- 0.330 RESID 129 (G): 1.851 ----- ----- 1.880 ----- 0.304 RESID 130 (G): -0.207 ----- ----- 0.114 ----- 1.035 RESID 131 (Y): -1.762 -0.196 ----- 3.370 ----- 0.196 RESID 132 (M): -1.376 -0.082 ----- -0.518 ----- 0.392 RESID 133 (L): -6.901 -0.156 ----- 0.299 ----- -0.260 RESID 134 (G): 4.736 ----- ----- -0.443 ----- 0.734 RESID 135 (S): -5.458 -0.009 ----- -0.459 ----- -0.499 RESID 136 (V): 0.557 -0.251 ----- 1.556 ----- 0.444 RESID 137 (M): 1.726 0.091 ----- -1.796 ----- 0.478 RESID 138 (S): -3.528 -0.109 ----- -0.378 ----- -0.182 RESID 139 (R): 4.480 -0.077 ----- -0.154 ----- 0.708 RESID 140 (P): ----- -0.195 ----- -0.598 ----- ----- RESID 141 (L): 9.716 -0.163 ----- -0.147 ----- 0.282 RESID 142 (I): 5.735 -0.100 ----- -1.012 ----- -0.305 RESID 143 (H): -4.900 0.063 ----- -0.961 ----- -0.017 RESID 144 (F): 2.448 -0.247 ----- 0.768 ----- 1.554 RESID 145 (G): 2.673 ----- ----- 0.514 ----- 0.444 RESID 146 (N): -4.877 -0.106 ----- 0.290 ----- -0.839 RESID 147 (D): 3.022 -0.278 ----- 0.883 ----- 0.273 RESID 148 (Y): -1.683 -0.150 ----- 0.100 ----- 0.133 RESID 149 (E): 1.631 -0.417 ----- 0.059 ----- -0.657 RESID 150 (D): -0.821 0.465 ----- 2.382 ----- -0.111 RESID 151 (R): -0.350 0.079 ----- -0.217 ----- -0.160 RESID 152 (Y): 0.759 -0.119 ----- -0.546 ----- 0.002 RESID 153 (Y): 0.666 -0.340 ----- 0.882 ----- 1.323 RESID 154 (R): 0.438 -0.202 ----- 1.805 ----- -0.389 RESID 155 (E): -3.097 -0.146 ----- 0.112 ----- -0.100 RESID 156 (N): -4.319 0.354 ----- 0.167 ----- -0.701 RESID 157 (M): 2.655 -0.351 ----- 1.335 ----- 0.239 RESID 158 (Y): -0.599 -0.148 ----- 1.023 ----- 0.069 RESID 159 (R): -0.687 0.372 ----- -1.211 ----- 0.453 RESID 160 (Y): 6.353 -0.111 ----- 0.534 ----- 0.402 RESID 161 (P): ----- -0.113 ----- 0.743 ----- ----- RESID 162 (N): 0.325 -0.139 ----- -1.550 ----- 0.120 RESID 163 (Q): -7.019 0.078 ----- -1.762 ----- -0.789 RESID 164 (V): -6.748 0.577 ----- -2.281 ----- 0.612 RESID 165 (Y): -4.532 0.790 ----- 0.512 ----- 0.083 RESID 166 (Y): -6.184 -0.308 ----- 0.694 ----- 0.576 RESID 167 (R): 2.206 ----- ----- 1.726 ----- -0.281 RESID 168 (P): ----- 0.040 ----- 1.093 ----- ----- RESID 169 (V): -0.624 0.289 ----- 1.291 ----- 0.512 RESID 170 (D): ----- ----- ----- 1.467 ----- ----- RESID 171 (Q): -3.283 ----- ----- ----- ----- -0.448 RESID 174 (N): ----- ----- ----- -0.452 ----- ----- RESID 175 (Q): 0.511 -0.803 ----- -0.124 ----- 0.105 RESID 176 (N): -0.483 0.089 ----- 0.759 ----- -0.017 RESID 177 (N): -1.074 0.062 ----- 0.008 ----- 0.605 RESID 178 (F): 8.092 -0.466 ----- ----- ----- 0.771 RESID 179 (V): -0.537 0.191 ----- 1.979 ----- 1.298 RESID 180 (H): -0.673 0.186 ----- -0.113 ----- 0.378 RESID 181 (D): 0.251 0.368 ----- 1.845 ----- 0.454 RESID 182 (C): -1.016 0.194 ----- -2.735 ----- 0.203 RESID 183 (V): 4.780 0.139 ----- -0.752 ----- 1.024 RESID 184 (N): -2.124 -0.164 ----- 0.372 ----- 0.199 RESID 185 (I): -2.035 0.110 ----- -3.109 ----- 0.599 RESID 186 (T): 1.414 -0.084 ----- 1.811 ----- -0.032 RESID 187 (V): -0.280 0.043 ----- 1.225 ----- 0.715 RESID 188 (K): 0.790 -0.145 ----- 0.733 ----- 0.090 RESID 189 (Q): -1.357 -0.268 ----- -0.106 ----- 0.167 RESID 190 (H): -0.264 0.009 ----- -0.459 ----- -0.318 RESID 191 (T): 2.538 -0.292 ----- 1.339 ----- 0.117 RESID 198 (G): -0.205 ----- ----- -0.294 ----- 0.050 RESID 199 (E): -0.310 0.299 ----- -0.358 ----- 0.042 RESID 200 (N): -3.508 -0.227 ----- 0.050 ----- 0.500 RESID 201 (F): -0.241 0.322 ----- 0.109 ----- -0.282 RESID 202 (T): -2.130 0.319 ----- -1.290 ----- 1.145 RESID 203 (E): -5.228 0.018 ----- 0.836 ----- 0.148 RESID 204 (T): 1.535 -0.272 ----- -0.238 ----- 0.312 RESID 205 (D): -2.517 -0.030 ----- 1.304 ----- -0.004 RESID 206 (I): -0.204 -0.244 ----- 0.600 ----- -0.255 RESID 207 (K): -0.166 -0.028 ----- -0.142 ----- 0.235 RESID 208 (I): -0.291 -0.303 ----- 0.416 ----- 0.498 RESID 209 (M): -0.470 -0.270 ----- 0.323 ----- 0.384 RESID 210 (E): -0.112 -0.199 ----- 0.774 ----- 0.171 RESID 211 (R): -1.119 -0.049 ----- -0.197 ----- -0.085 RESID 212 (V): 0.466 -0.085 ----- 1.362 ----- 0.137 RESID 213 (V): -0.530 0.226 ----- -1.022 ----- 1.276 RESID 214 (E): 2.702 -0.303 ----- 1.893 ----- 0.330 RESID 215 (Q): -3.366 -0.035 ----- 0.832 ----- -1.301 RESID 216 (M): 0.245 -0.326 ----- 3.109 ----- 0.357 RESID 217 (C): 1.261 0.112 ----- -2.207 ----- 1.728 RESID 218 (I): 3.898 -0.293 ----- 1.939 ----- 0.491 RESID 219 (T): 4.326 -0.027 ----- 1.313 ----- 0.219 RESID 220 (Q): 2.654 -0.399 ----- 0.839 ----- 1.370 RESID 221 (Y): -1.870 -1.324 ----- 0.951 ----- 0.135 RESID 222 (Q): 3.218 0.049 ----- -0.170 ----- -0.082 RESID 223 (R): 0.214 -0.508 ----- 1.524 ----- 0.545 RESID 224 (E): -2.716 -0.060 ----- -1.270 ----- -0.125 RESID 225 (S): -0.253 -0.056 ----- -0.409 ----- 0.009 RESID 226 (Q): -0.948 -0.001 ----- -1.200 ----- 0.099 RESID 227 (A): 0.479 -0.018 ----- -0.238 ----- -0.270 RESID 228 (Y): -0.766 0.160 ----- -1.825 ----- 0.203 RESID 229 (Y): 3.916 0.055 ----- -1.476 ----- -0.029 RESID 230 (Q): 2.029 -0.231 ----- 1.055 ----- 0.271 RESID 231 (R): -1.858 0.063 ----- -0.000 ----- -0.376 RESID 232 (G): -1.952 ----- ----- 0.334 ----- ----- RESID 233 (A): 1.883 0.164 ----- 0.318 ----- -0.025 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 125 Average Difference: 0.221 +/- 2.888 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 141 Average Difference: 0.106 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 131 Average Difference: -0.174 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 125 Average Difference: -0.043 +/- 0.696 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 112.923 -2.333 RESID 93 (G): CA 45.090 45.090 45.333 -0.243 RESID 93 (G): H 8.400 8.400 8.244 0.156 RESID 94 (L): N 121.830 121.830 123.263 -1.433 RESID 94 (L): HA 4.350 4.350 4.505 -0.155 RESID 94 (L): CA 54.930 54.930 55.049 -0.119 RESID 94 (L): H 8.090 8.090 8.388 -0.298 RESID 95 (V): N 123.650 123.650 126.606 -2.956 RESID 95 (V): HA 4.390 4.390 4.387 0.003 RESID 95 (V): CA 59.790 59.790 59.705 0.085 RESID 95 (V): H 8.190 8.190 8.499 -0.309 RESID 96 (P): HA 4.400 4.400 4.510 -0.110 RESID 96 (P): CA 63.090 63.090 62.690 0.400 RESID 97 (R): N 122.070 122.070 123.256 -1.186 RESID 97 (R): HA 4.300 4.300 4.590 -0.290 RESID 97 (R): CA 56.330 56.330 55.954 0.376 RESID 97 (R): H 8.480 8.480 8.482 -0.002 RESID 98 (G): N 110.220 110.220 111.120 -0.900 RESID 98 (G): CA 45.110 45.110 45.193 -0.083 RESID 98 (G): H 8.450 8.450 8.582 -0.132 RESID 99 (S): N 115.430 115.430 116.584 -1.154 RESID 99 (S): HA 4.410 4.410 4.453 -0.043 RESID 99 (S): CA 58.260 58.260 58.470 -0.210 RESID 99 (S): H 8.210 8.210 7.979 0.231 RESID 100 (H): N 120.530 120.530 126.146 -5.616 RESID 100 (H): HA 4.710 4.710 4.817 -0.107 RESID 100 (H): CA 55.450 55.450 56.256 -0.806 RESID 100 (H): H 8.580 8.580 8.345 0.235 RESID 101 (M): N 121.880 121.880 122.479 -0.599 RESID 101 (M): HA 4.470 4.470 4.717 -0.247 RESID 101 (M): CA 55.420 55.420 55.068 0.352 RESID 101 (M): H 8.360 8.360 7.946 0.414 RESID 102 (S): N 117.310 117.310 116.025 1.285 RESID 102 (S): HA 4.440 4.440 4.530 -0.090 RESID 102 (S): CA 58.130 58.130 58.431 -0.301 RESID 102 (S): H 8.420 8.420 8.459 -0.039 RESID 103 (N): N 121.190 121.190 122.865 -1.675 RESID 103 (N): HA 4.720 4.720 4.941 -0.221 RESID 103 (N): CA 52.960 52.960 53.454 -0.494 RESID 103 (N): H 8.460 8.460 8.532 -0.072 RESID 104 (K): N 122.860 122.860 122.849 0.011 RESID 104 (K): HA 4.590 4.590 4.639 -0.050 RESID 104 (K): CA 54.130 54.130 54.483 -0.353 RESID 104 (K): H 8.270 8.270 8.469 -0.199 RESID 105 (P): HA 4.450 4.450 4.479 -0.029 RESID 105 (P): CA 63.070 63.070 62.935 0.135 RESID 106 (S): N 117.030 117.030 116.571 0.459 RESID 106 (S): HA 4.430 4.430 4.592 -0.162 RESID 106 (S): CA 58.040 58.040 57.740 0.300 RESID 106 (S): H 8.460 8.460 8.371 0.089 RESID 107 (K): N 124.250 124.250 125.352 -1.102 RESID 107 (K): HA 4.620 4.620 4.657 -0.036 RESID 107 (K): CA 54.150 54.150 53.158 0.992 RESID 107 (K): H 8.350 8.350 8.617 -0.267 RESID 108 (P): HA 4.410 4.410 4.441 -0.031 RESID 108 (P): CA 63.010 63.010 62.992 0.018 RESID 109 (K): N 122.100 122.100 126.055 -3.955 RESID 109 (K): HA 4.330 4.330 4.580 -0.250 RESID 109 (K): CA 56.320 56.320 55.761 0.559 RESID 109 (K): H 8.520 8.520 8.532 -0.012 RESID 110 (T): N 115.400 115.400 114.962 0.438 RESID 110 (T): HA 4.320 4.320 4.545 -0.225 RESID 110 (T): CA 61.600 61.600 61.818 -0.218 RESID 110 (T): H 8.140 8.140 8.339 -0.199 RESID 111 (N): N 121.410 121.410 122.786 -1.376 RESID 111 (N): HA 4.720 4.720 4.885 -0.165 RESID 111 (N): CA 53.030 53.030 53.589 -0.559 RESID 111 (N): H 8.540 8.540 8.608 -0.068 RESID 112 (M): N 121.350 121.350 118.466 2.884 RESID 112 (M): HA 4.430 4.430 4.817 -0.387 RESID 112 (M): CA 55.380 55.380 54.714 0.666 RESID 112 (M): H 8.350 8.350 8.684 -0.334 RESID 113 (K): N 122.440 122.440 120.386 2.054 RESID 113 (K): HA 4.240 4.240 4.364 -0.124 RESID 113 (K): CA 56.310 56.310 55.534 0.776 RESID 113 (K): H 8.300 8.300 8.183 0.117 RESID 114 (H): N 120.690 120.690 121.647 -0.957 RESID 114 (H): HA 4.680 4.680 4.980 -0.300 RESID 114 (H): CA 55.240 55.240 55.389 -0.149 RESID 114 (H): H 8.500 8.500 8.545 -0.045 RESID 115 (V): N 122.760 122.760 119.362 3.398 RESID 115 (V): HA 4.080 4.080 4.545 -0.465 RESID 115 (V): CA 61.950 61.950 62.277 -0.327 RESID 115 (V): H 8.180 8.180 8.581 -0.401 RESID 116 (A): N 128.280 128.280 127.044 1.236 RESID 116 (A): HA 4.290 4.290 4.499 -0.209 RESID 116 (A): CA 52.530 52.530 51.990 0.540 RESID 116 (A): H 8.460 8.460 8.461 -0.001 RESID 117 (G): N 108.690 108.690 109.260 -0.570 RESID 117 (G): CA 45.040 45.040 45.598 -0.558 RESID 117 (G): H 8.370 8.370 9.831 -1.461 RESID 118 (A): N 123.840 123.840 125.790 -1.950 RESID 118 (A): HA 4.280 4.280 4.586 -0.306 RESID 118 (A): CA 52.410 52.410 52.328 0.082 RESID 118 (A): H 8.140 8.140 8.233 -0.093 RESID 119 (A): N 123.300 123.300 125.393 -2.093 RESID 119 (A): HA 4.260 4.260 4.775 -0.515 RESID 119 (A): CA 52.320 52.320 52.887 -0.567 RESID 119 (A): H 8.290 8.290 8.422 -0.132 RESID 120 (A): N 123.370 123.370 123.616 -0.246 RESID 120 (A): HA 4.250 4.250 4.344 -0.094 RESID 120 (A): CA 52.290 52.290 52.276 0.014 RESID 120 (A): H 8.210 8.210 7.907 0.303 RESID 121 (A): N 123.340 123.340 123.929 -0.589 RESID 121 (A): HA 4.280 4.280 4.458 -0.178 RESID 121 (A): CA 52.600 52.600 51.652 0.948 RESID 121 (A): H 8.240 8.240 8.702 -0.462 RESID 122 (G): N 107.920 107.920 107.478 0.442 RESID 122 (G): CA 45.040 45.040 44.610 0.430 RESID 122 (G): H 8.270 8.270 7.979 0.291 RESID 123 (A): N 123.510 123.510 121.877 1.633 RESID 123 (A): HA 4.340 4.340 4.534 -0.194 RESID 123 (A): CA 52.230 52.230 51.889 0.341 RESID 123 (A): H 8.060 8.060 8.133 -0.073 RESID 124 (V): N 119.700 119.700 124.920 -5.220 RESID 124 (V): HA 4.100 4.100 4.492 -0.392 RESID 124 (V): CA 62.240 62.240 62.257 -0.017 RESID 124 (V): H 8.130 8.130 8.236 -0.106 RESID 125 (V): N 124.750 124.750 125.608 -0.858 RESID 125 (V): HA 4.080 4.080 4.463 -0.383 RESID 125 (V): CA 62.520 62.520 61.871 0.649 RESID 125 (V): H 8.260 8.260 8.453 -0.193 RESID 126 (G): N 113.270 113.270 112.162 1.108 RESID 126 (G): CA 45.240 45.240 44.596 0.645 RESID 126 (G): H 8.550 8.550 8.467 0.083 RESID 127 (G): N 108.440 108.440 108.551 -0.111 RESID 127 (G): CA 45.260 45.260 45.320 -0.060 RESID 127 (G): H 8.260 8.260 9.181 -0.921 RESID 128 (L): N 121.690 121.690 121.204 0.486 RESID 128 (L): HA 4.350 4.350 4.697 -0.347 RESID 128 (L): CA 54.850 54.850 53.820 1.030 RESID 128 (L): H 8.200 8.200 8.034 0.166 RESID 129 (G): N 109.760 109.760 106.265 3.495 RESID 129 (G): CA 46.130 46.130 44.392 1.738 RESID 129 (G): H 8.510 8.510 7.892 0.618 RESID 130 (G): N 109.030 109.030 109.197 -0.167 RESID 130 (G): CA 45.090 45.090 44.830 0.260 RESID 130 (G): H 8.330 8.330 7.482 0.848 RESID 131 (Y): N 117.720 117.720 118.812 -1.092 RESID 131 (Y): HA 4.450 4.450 4.505 -0.055 RESID 131 (Y): CA 58.020 58.020 56.541 1.479 RESID 131 (Y): H 7.750 7.750 7.405 0.345 RESID 132 (M): N 121.170 121.170 120.031 1.139 RESID 132 (M): HA 4.520 4.520 4.571 -0.051 RESID 132 (M): CA 53.620 53.620 54.783 -1.163 RESID 132 (M): H 9.070 9.070 8.704 0.366 RESID 133 (L): N 121.230 121.230 121.665 -0.435 RESID 133 (L): HA 4.500 4.500 5.380 -0.880 RESID 133 (L): CA 53.250 53.250 53.133 0.117 RESID 133 (L): H 8.060 8.060 8.370 -0.310 RESID 134 (G): N 114.860 114.860 108.305 6.555 RESID 134 (G): CA 44.810 44.810 44.660 0.150 RESID 134 (G): H 9.350 9.350 8.532 0.818 RESID 135 (S): N 113.130 113.130 112.253 0.877 RESID 135 (S): HA 4.440 4.440 4.162 0.278 RESID 135 (S): CA 58.390 58.390 59.924 -1.534 RESID 135 (S): H 8.290 8.290 8.725 -0.435 RESID 136 (V): N 121.920 121.920 118.920 3.000 RESID 136 (V): HA 4.040 4.040 4.183 -0.143 RESID 136 (V): CA 64.070 64.070 63.439 0.631 RESID 136 (V): H 8.460 8.460 8.067 0.393 RESID 137 (M): N 126.160 126.160 118.407 7.753 RESID 137 (M): HA 4.780 4.780 4.732 0.048 RESID 137 (M): CA 53.730 53.730 54.853 -1.123 RESID 137 (M): H 8.860 8.860 7.514 1.346 RESID 138 (S): N 116.210 116.210 115.269 0.941 RESID 138 (S): HA 4.310 4.310 4.630 -0.320 RESID 138 (S): CA 58.660 58.660 58.048 0.612 RESID 138 (S): H 8.400 8.400 8.503 -0.103 RESID 139 (R): N 126.130 126.130 122.820 3.310 RESID 139 (R): HA 4.400 4.400 4.581 -0.181 RESID 139 (R): CA 54.970 54.970 54.317 0.653 RESID 139 (R): H 8.620 8.620 7.930 0.690 RESID 140 (P): HA 4.360 4.360 4.634 -0.274 RESID 140 (P): CA 62.440 62.440 62.911 -0.471 RESID 141 (L): N 125.170 125.170 118.948 6.222 RESID 141 (L): HA 4.550 4.550 4.604 -0.054 RESID 141 (L): CA 54.310 54.310 54.924 -0.614 RESID 141 (L): H 8.680 8.680 8.220 0.460 RESID 142 (I): N 122.270 122.270 118.584 3.686 RESID 142 (I): HA 3.920 3.920 4.092 -0.172 RESID 142 (I): CA 59.500 59.500 60.380 -0.880 RESID 142 (I): H 6.950 6.950 7.131 -0.181 RESID 143 (H): N 121.930 121.930 127.400 -5.470 RESID 143 (H): HA 4.920 4.920 4.873 0.047 RESID 143 (H): CA 54.050 54.050 55.430 -1.380 RESID 143 (H): H 8.300 8.300 8.553 -0.253 RESID 144 (F): N 125.280 125.280 125.990 -0.710 RESID 144 (F): HA 4.200 4.200 4.301 -0.101 RESID 144 (F): CA 59.880 59.880 58.691 1.188 RESID 144 (F): H 10.290 10.290 8.638 1.652 RESID 145 (G): N 108.730 108.730 106.188 2.542 RESID 145 (G): CA 45.640 45.640 44.594 1.046 RESID 145 (G): H 9.010 9.010 8.471 0.539 RESID 146 (N): N 114.440 114.440 119.972 -5.532 RESID 146 (N): HA 4.840 4.840 4.825 0.015 RESID 146 (N): CA 52.550 52.550 52.880 -0.330 RESID 146 (N): H 7.260 7.260 8.216 -0.956 RESID 147 (D): N 123.420 123.420 119.998 3.422 RESID 147 (D): HA 4.410 4.410 4.605 -0.195 RESID 147 (D): CA 57.780 57.780 57.022 0.758 RESID 147 (D): H 8.960 8.960 8.692 0.268 RESID 148 (Y): N 120.140 120.140 122.025 -1.885 RESID 148 (Y): HA 4.200 4.200 4.159 0.041 RESID 148 (Y): CA 61.690 61.690 62.000 -0.310 RESID 148 (Y): H 8.370 8.370 8.388 -0.018 RESID 149 (E): N 119.660 119.660 116.866 2.794 RESID 149 (E): HA 3.530 3.530 3.780 -0.250 RESID 149 (E): CA 59.790 59.790 59.724 0.066 RESID 149 (E): H 8.310 8.310 8.944 -0.634 RESID 150 (D): N 118.270 118.270 119.716 -1.446 RESID 150 (D): HA 4.680 4.680 4.344 0.336 RESID 150 (D): CA 58.530 58.530 56.682 1.848 RESID 150 (D): H 7.990 7.990 7.598 0.392 RESID 151 (R): N 120.120 120.120 120.247 -0.127 RESID 151 (R): HA 3.980 3.980 3.931 0.049 RESID 151 (R): CA 59.400 59.400 59.567 -0.167 RESID 151 (R): H 8.080 8.080 8.259 -0.179 RESID 152 (Y): N 121.190 121.190 121.130 0.060 RESID 152 (Y): HA 3.840 3.840 3.987 -0.147 RESID 152 (Y): CA 61.980 61.980 61.270 0.710 RESID 152 (Y): H 8.440 8.440 8.411 0.029 RESID 153 (Y): N 119.240 119.240 120.558 -1.318 RESID 153 (Y): HA 4.270 4.270 4.439 -0.169 RESID 153 (Y): CA 61.330 61.330 61.013 0.317 RESID 153 (Y): H 8.800 8.800 7.575 1.225 RESID 154 (R): N 116.780 116.780 118.048 -1.268 RESID 154 (R): HA 3.670 3.670 3.712 -0.042 RESID 154 (R): CA 59.750 59.750 59.580 0.170 RESID 154 (R): H 7.650 7.650 8.622 -0.972 RESID 155 (E): N 115.760 115.760 119.943 -4.183 RESID 155 (E): HA 4.080 4.080 4.050 0.030 RESID 155 (E): CA 58.060 58.060 59.076 -1.016 RESID 155 (E): H 8.000 8.000 8.219 -0.219 RESID 156 (N): N 115.180 115.180 116.633 -1.453 RESID 156 (N): HA 4.610 4.610 4.140 0.470 RESID 156 (N): CA 54.340 54.340 53.279 1.061 RESID 156 (N): H 7.550 7.550 8.100 -0.550 RESID 157 (M): N 119.090 119.090 119.509 -0.419 RESID 157 (M): HA 3.640 3.640 3.798 -0.158 RESID 157 (M): CA 59.900 59.900 58.718 1.182 RESID 157 (M): H 7.550 7.550 7.082 0.468 RESID 158 (Y): N 114.330 114.330 114.117 0.213 RESID 158 (Y): HA 4.190 4.190 4.288 -0.098 RESID 158 (Y): CA 59.150 59.150 58.386 0.764 RESID 158 (Y): H 7.580 7.580 7.446 0.134 RESID 159 (R): N 118.600 118.600 119.693 -1.093 RESID 159 (R): HA 4.050 4.050 3.696 0.354 RESID 159 (R): CA 56.310 56.310 57.498 -1.188 RESID 159 (R): H 7.540 7.540 7.140 0.400 RESID 160 (Y): N 119.820 119.820 114.163 5.657 RESID 160 (Y): HA 4.930 4.930 4.989 -0.059 RESID 160 (Y): CA 54.140 54.140 53.468 0.672 RESID 160 (Y): H 7.400 7.400 6.893 0.507 RESID 161 (P): HA 4.460 4.460 4.474 -0.014 RESID 161 (P): CA 63.580 63.580 62.741 0.839 RESID 162 (N): N 115.480 115.480 115.116 0.364 RESID 162 (N): HA 4.670 4.670 4.842 -0.172 RESID 162 (N): CA 51.570 51.570 53.016 -1.446 RESID 162 (N): H 8.500 8.500 8.506 -0.006 RESID 163 (Q): N 112.870 112.870 120.324 -7.454 RESID 163 (Q): HA 4.530 4.530 4.344 0.186 RESID 163 (Q): CA 54.240 54.240 55.755 -1.515 RESID 163 (Q): H 7.300 7.300 7.745 -0.445 RESID 164 (V): N 112.970 112.970 121.940 -8.970 RESID 164 (V): HA 4.920 4.920 4.035 0.885 RESID 164 (V): CA 58.770 58.770 61.347 -2.577 RESID 164 (V): H 8.610 8.610 8.082 0.528 RESID 165 (Y): N 121.190 121.190 126.526 -5.336 RESID 165 (Y): HA 5.570 5.570 5.527 0.043 RESID 165 (Y): CA 57.040 57.040 55.522 1.518 RESID 165 (Y): H 8.430 8.430 7.897 0.533 RESID 166 (Y): N 111.090 111.090 117.631 -6.541 RESID 166 (Y): HA 4.810 4.810 5.208 -0.398 RESID 166 (Y): CA 55.940 55.940 55.153 0.787 RESID 166 (Y): H 8.550 8.550 8.627 -0.077 RESID 167 (R): N 121.560 121.560 119.338 2.222 RESID 167 (R): CA 54.440 54.440 52.924 1.516 RESID 167 (R): H 8.450 8.450 8.632 -0.182 RESID 168 (P): HA 4.560 4.560 4.507 0.053 RESID 168 (P): CA 63.550 63.550 62.385 1.165 RESID 169 (V): N 119.190 119.190 117.694 1.496 RESID 169 (V): HA 4.220 4.220 3.893 0.327 RESID 169 (V): CA 63.520 63.520 62.645 0.875 RESID 169 (V): H 8.580 8.580 7.901 0.679 RESID 170 (D): CA 54.400 54.400 53.513 0.887 RESID 171 (Q): N 115.590 115.590 118.166 -2.576 RESID 171 (Q): H 8.220 8.220 8.534 -0.314 RESID 174 (N): CA 52.380 52.380 52.636 -0.256 RESID 175 (Q): N 119.820 119.820 118.628 1.192 RESID 175 (Q): HA 2.980 2.980 3.876 -0.896 RESID 175 (Q): CA 59.070 59.070 59.115 -0.045 RESID 175 (Q): H 8.620 8.620 8.477 0.143 RESID 176 (N): N 117.320 117.320 118.103 -0.783 RESID 176 (N): HA 4.230 4.230 4.138 0.092 RESID 176 (N): CA 56.490 56.490 55.612 0.878 RESID 176 (N): H 8.400 8.400 8.457 -0.057 RESID 177 (N): N 118.470 118.470 119.501 -1.031 RESID 177 (N): HA 4.560 4.560 4.422 0.138 RESID 177 (N): CA 56.160 56.160 56.297 -0.137 RESID 177 (N): H 8.590 8.590 7.833 0.757 RESID 178 (F): N 121.170 121.170 114.534 6.636 RESID 178 (F): HA 4.210 4.210 4.898 -0.688 RESID 178 (F): H 8.410 8.410 7.764 0.646 RESID 179 (V): N 120.330 120.330 120.879 -0.549 RESID 179 (V): HA 3.430 3.430 3.161 0.269 RESID 179 (V): CA 67.690 67.690 67.591 0.100 RESID 179 (V): H 8.900 8.900 7.572 1.328 RESID 180 (H): N 116.640 116.640 119.248 -2.608 RESID 180 (H): HA 4.310 4.310 3.987 0.323 RESID 180 (H): CA 59.330 59.330 59.436 -0.106 RESID 180 (H): H 8.370 8.370 8.055 0.315 RESID 181 (D): N 118.490 118.490 118.362 0.128 RESID 181 (D): HA 4.550 4.550 4.261 0.289 RESID 181 (D): CA 57.170 57.170 56.267 0.903 RESID 181 (D): H 7.480 7.480 8.270 -0.790 RESID 182 (C): N 119.320 119.320 120.741 -1.421 RESID 182 (C): HA 4.680 4.680 4.270 0.410 RESID 182 (C): CA 58.460 58.460 62.289 -3.829 RESID 182 (C): H 8.080 8.080 8.152 -0.072 RESID 183 (V): N 124.480 124.480 119.407 5.073 RESID 183 (V): HA 3.650 3.650 3.597 0.053 RESID 183 (V): CA 66.410 66.410 66.014 0.396 RESID 183 (V): H 9.170 9.170 7.658 1.512 RESID 184 (N): N 116.530 116.530 118.428 -1.898 RESID 184 (N): HA 4.280 4.280 4.304 -0.024 RESID 184 (N): CA 56.650 56.650 56.626 0.024 RESID 184 (N): H 7.640 7.640 7.368 0.272 RESID 185 (I): N 117.850 117.850 119.041 -1.191 RESID 185 (I): HA 3.710 3.710 3.603 0.107 RESID 185 (I): CA 62.260 62.260 65.631 -3.371 RESID 185 (I): H 8.630 8.630 8.413 0.217 RESID 186 (T): N 117.980 117.980 116.167 1.813 RESID 186 (T): HA 4.020 4.020 3.771 0.249 RESID 186 (T): CA 68.820 68.820 66.700 2.120 RESID 186 (T): H 8.110 8.110 7.431 0.679 RESID 187 (V): N 120.320 120.320 120.760 -0.440 RESID 187 (V): HA 3.580 3.580 3.539 0.041 RESID 187 (V): CA 67.780 67.780 66.641 1.139 RESID 187 (V): H 8.700 8.700 8.367 0.333 RESID 188 (K): N 120.350 120.350 119.781 0.569 RESID 188 (K): HA 4.010 4.010 4.173 -0.163 RESID 188 (K): CA 59.670 59.670 59.135 0.535 RESID 188 (K): H 7.790 7.790 8.060 -0.270 RESID 189 (Q): N 115.390 115.390 117.282 -1.892 RESID 189 (Q): HA 3.990 3.990 4.317 -0.327 RESID 189 (Q): CA 57.150 57.150 57.550 -0.400 RESID 189 (Q): H 8.140 8.140 7.911 0.229 RESID 190 (H): N 116.800 116.800 115.525 1.275 RESID 190 (H): HA 4.560 4.560 4.834 -0.274 RESID 190 (H): CA 58.100 58.100 56.758 1.342 RESID 190 (H): H 7.800 7.800 7.983 -0.183 RESID 191 (T): N 110.420 110.420 109.908 0.512 RESID 191 (T): HA 4.360 4.360 4.640 -0.280 RESID 191 (T): CA 62.960 62.960 61.758 1.202 RESID 191 (T): H 7.910 7.910 7.913 -0.003 RESID 198 (G): N 108.970 108.970 110.828 -1.858 RESID 198 (G): CA 45.600 45.600 45.447 0.153 RESID 198 (G): H 8.150 8.150 8.034 0.116 RESID 199 (E): N 119.480 119.480 118.019 1.461 RESID 199 (E): HA 4.210 4.210 3.751 0.459 RESID 199 (E): CA 56.320 56.320 56.590 -0.270 RESID 199 (E): H 8.000 8.000 7.960 0.040 RESID 200 (N): N 118.430 118.430 121.630 -3.200 RESID 200 (N): HA 4.580 4.580 4.679 -0.099 RESID 200 (N): CA 53.260 53.260 52.674 0.586 RESID 200 (N): H 8.410 8.410 7.474 0.936 RESID 201 (F): N 120.550 120.550 118.042 2.508 RESID 201 (F): HA 5.160 5.160 4.856 0.304 RESID 201 (F): CA 57.010 57.010 56.648 0.362 RESID 201 (F): H 8.270 8.270 7.445 0.825 RESID 202 (T): N 115.550 115.550 111.300 4.250 RESID 202 (T): HA 4.640 4.640 4.681 -0.041 RESID 202 (T): CA 60.420 60.420 60.035 0.385 RESID 202 (T): H 9.650 9.650 8.555 1.095 RESID 203 (E): N 119.810 119.810 120.458 -0.648 RESID 203 (E): HA 4.030 4.030 4.085 -0.055 RESID 203 (E): CA 60.000 60.000 59.902 0.098 RESID 203 (E): H 9.090 9.090 9.080 0.010 RESID 204 (T): N 116.250 116.250 113.918 2.332 RESID 204 (T): HA 3.780 3.780 4.178 -0.398 RESID 204 (T): CA 66.760 66.760 65.086 1.674 RESID 204 (T): H 7.940 7.940 7.661 0.279 RESID 205 (D): N 119.350 119.350 123.387 -4.037 RESID 205 (D): HA 4.530 4.530 4.363 0.167 RESID 205 (D): CA 58.190 58.190 57.357 0.833 RESID 205 (D): H 7.530 7.530 7.898 -0.368 RESID 206 (I): N 118.970 118.970 119.126 -0.156 RESID 206 (I): HA 3.440 3.440 3.632 -0.192 RESID 206 (I): CA 64.700 64.700 63.670 1.030 RESID 206 (I): H 8.090 8.090 7.829 0.261 RESID 207 (K): N 119.450 119.450 119.647 -0.197 RESID 207 (K): HA 4.040 4.040 4.009 0.031 RESID 207 (K): CA 59.270 59.270 59.346 -0.076 RESID 207 (K): H 7.730 7.730 8.119 -0.389 RESID 208 (I): N 119.710 119.710 119.921 -0.211 RESID 208 (I): HA 3.590 3.590 3.877 -0.287 RESID 208 (I): CA 65.150 65.150 64.099 1.051 RESID 208 (I): H 7.950 7.950 7.448 0.502 RESID 209 (M): N 119.250 119.250 119.775 -0.525 RESID 209 (M): HA 3.450 3.450 3.803 -0.353 RESID 209 (M): CA 60.010 60.010 59.436 0.574 RESID 209 (M): H 8.860 8.860 8.212 0.648 RESID 210 (E): N 117.310 117.310 117.291 0.019 RESID 210 (E): HA 3.610 3.610 4.015 -0.405 RESID 210 (E): CA 60.730 60.730 59.611 1.119 RESID 210 (E): H 8.530 8.530 8.243 0.287 RESID 211 (R): N 117.840 117.840 120.414 -2.574 RESID 211 (R): HA 4.150 4.150 4.040 0.110 RESID 211 (R): CA 58.550 58.550 58.533 0.017 RESID 211 (R): H 7.190 7.190 7.422 -0.232 RESID 212 (V): N 120.270 120.270 119.486 0.784 RESID 212 (V): HA 3.470 3.470 3.551 -0.081 RESID 212 (V): CA 66.320 66.320 65.942 0.378 RESID 212 (V): H 8.290 8.290 7.788 0.502 RESID 213 (V): N 119.290 119.290 119.514 -0.224 RESID 213 (V): HA 3.620 3.620 3.482 0.138 RESID 213 (V): CA 66.230 66.230 66.660 -0.430 RESID 213 (V): H 9.090 9.090 7.348 1.742 RESID 214 (E): N 121.240 121.240 119.097 2.143 RESID 214 (E): HA 3.540 3.540 3.878 -0.338 RESID 214 (E): CA 61.010 61.010 59.729 1.281 RESID 214 (E): H 8.060 8.060 8.058 0.002 RESID 215 (Q): N 114.670 114.670 117.267 -2.597 RESID 215 (Q): HA 3.940 3.940 4.009 -0.069 RESID 215 (Q): CA 58.590 58.590 57.956 0.634 RESID 215 (Q): H 7.110 7.110 8.503 -1.393 RESID 216 (M): N 119.420 119.420 118.939 0.481 RESID 216 (M): HA 4.120 4.120 4.266 -0.146 RESID 216 (M): CA 59.800 59.800 56.609 3.191 RESID 216 (M): H 7.930 7.930 7.710 0.220 RESID 217 (C): N 119.180 119.180 118.005 1.175 RESID 217 (C): HA 4.360 4.360 4.317 0.043 RESID 217 (C): CA 59.830 59.830 62.231 -2.401 RESID 217 (C): H 9.290 9.290 7.683 1.607 RESID 218 (I): N 123.830 123.830 120.426 3.404 RESID 218 (I): HA 3.480 3.480 3.917 -0.437 RESID 218 (I): CA 66.760 66.760 64.373 2.387 RESID 218 (I): H 8.290 8.290 7.749 0.541 RESID 219 (T): N 118.510 118.510 114.759 3.751 RESID 219 (T): HA 3.880 3.880 3.935 -0.055 RESID 219 (T): CA 67.270 67.270 66.314 0.956 RESID 219 (T): H 8.040 8.040 8.065 -0.025 RESID 220 (Q): N 122.470 122.470 119.031 3.439 RESID 220 (Q): HA 3.620 3.620 4.002 -0.382 RESID 220 (Q): CA 58.570 58.570 57.606 0.964 RESID 220 (Q): H 8.800 8.800 7.895 0.905 RESID 221 (Y): N 120.710 120.710 123.276 -2.566 RESID 221 (Y): HA 2.880 2.880 4.234 -1.354 RESID 221 (Y): CA 62.150 62.150 61.663 0.487 RESID 221 (Y): H 8.580 8.580 8.362 0.218 RESID 222 (Q): N 119.940 119.940 116.378 3.562 RESID 222 (Q): HA 3.700 3.700 3.609 0.091 RESID 222 (Q): CA 59.080 59.080 58.498 0.582 RESID 222 (Q): H 8.190 8.190 8.005 0.185 RESID 223 (R): N 119.010 119.010 119.936 -0.926 RESID 223 (R): HA 3.950 3.950 4.027 -0.077 RESID 223 (R): CA 59.290 59.290 59.111 0.180 RESID 223 (R): H 8.040 8.040 7.540 0.500 RESID 224 (E): N 117.730 117.730 119.228 -1.498 RESID 224 (E): HA 4.000 4.000 4.033 -0.033 RESID 224 (E): CA 57.720 57.720 59.017 -1.297 RESID 224 (E): H 8.300 8.300 8.176 0.124 RESID 225 (S): N 115.010 115.010 115.070 -0.060 RESID 225 (S): HA 3.940 3.940 4.089 -0.149 RESID 225 (S): CA 61.080 61.080 61.735 -0.655 RESID 225 (S): H 8.300 8.300 8.337 -0.037 RESID 226 (Q): N 120.360 120.360 121.153 -0.793 RESID 226 (Q): HA 4.120 4.120 4.107 0.013 RESID 226 (Q): CA 57.900 57.900 59.096 -1.196 RESID 226 (Q): H 7.610 7.610 7.525 0.085 RESID 227 (A): N 120.990 120.990 120.922 0.068 RESID 227 (A): HA 4.140 4.140 4.164 -0.024 RESID 227 (A): CA 53.870 53.870 54.165 -0.295 RESID 227 (A): H 7.590 7.590 7.732 -0.142 RESID 228 (Y): N 118.640 118.640 119.814 -1.174 RESID 228 (Y): HA 4.210 4.210 4.059 0.151 RESID 228 (Y): CA 59.880 59.880 61.266 -1.386 RESID 228 (Y): H 7.910 7.910 8.005 -0.095 RESID 229 (Y): N 118.590 118.590 116.331 2.259 RESID 229 (Y): HA 4.340 4.340 3.958 0.382 RESID 229 (Y): CA 59.080 59.080 61.117 -2.037 RESID 229 (Y): H 7.860 7.860 8.158 -0.298 RESID 230 (Q): N 119.830 119.830 112.451 7.379 RESID 230 (Q): HA 4.210 4.210 3.924 0.286 RESID 230 (Q): CA 56.230 56.230 56.679 -0.449 RESID 230 (Q): H 7.910 7.910 7.652 0.258 RESID 231 (R): N 120.870 120.870 118.253 2.617 RESID 231 (R): HA 4.220 4.220 4.292 -0.072 RESID 231 (R): CA 56.720 56.720 55.960 0.760 RESID 231 (R): H 7.970 7.970 8.206 -0.236 RESID 232 (G): N 109.490 109.490 108.276 1.214 RESID 232 (G): CA 45.090 45.090 45.371 -0.281 RESID 233 (A): N 124.100 124.100 123.528 0.572 RESID 233 (A): HA 4.340 4.340 5.147 -0.807 RESID 233 (A): CA 52.330 52.330 51.579 0.751 RESID 233 (A): H 8.070 8.070 8.373 -0.303 N HA C CA CB H RESID 94 (L): -1.433 -0.155 ----- -0.119 ----- -0.298 RESID 95 (V): -2.956 0.003 ----- 0.085 ----- -0.309 RESID 96 (P): ----- -0.110 ----- 0.400 ----- ----- RESID 97 (R): -1.186 -0.290 ----- 0.376 ----- -0.002 RESID 98 (G): -0.900 ----- ----- -0.083 ----- -0.132 RESID 99 (S): -1.154 -0.043 ----- -0.210 ----- 0.231 RESID 100 (H): -5.616 -0.107 ----- -0.806 ----- 0.235 RESID 101 (M): -0.599 -0.247 ----- 0.352 ----- 0.414 RESID 102 (S): 1.285 -0.090 ----- -0.301 ----- -0.039 RESID 103 (N): -1.675 -0.221 ----- -0.494 ----- -0.072 RESID 104 (K): 0.011 -0.050 ----- -0.353 ----- -0.199 RESID 105 (P): ----- -0.029 ----- 0.135 ----- ----- RESID 106 (S): 0.459 -0.162 ----- 0.300 ----- 0.089 RESID 107 (K): -1.102 -0.036 ----- 0.992 ----- -0.267 RESID 108 (P): ----- -0.031 ----- 0.018 ----- ----- RESID 109 (K): -3.955 -0.250 ----- 0.559 ----- -0.012 RESID 110 (T): 0.438 -0.225 ----- -0.218 ----- -0.199 RESID 111 (N): -1.376 -0.165 ----- -0.559 ----- -0.068 RESID 112 (M): 2.884 -0.387 ----- 0.666 ----- -0.334 RESID 113 (K): 2.054 -0.124 ----- 0.776 ----- 0.117 RESID 114 (H): -0.957 -0.300 ----- -0.149 ----- -0.045 RESID 115 (V): 3.398 -0.465 ----- -0.327 ----- -0.401 RESID 116 (A): 1.236 -0.209 ----- 0.540 ----- -0.001 RESID 117 (G): -0.570 ----- ----- -0.558 ----- -1.461 RESID 118 (A): -1.950 -0.306 ----- 0.082 ----- -0.093 RESID 119 (A): -2.093 -0.515 ----- -0.567 ----- -0.132 RESID 120 (A): -0.246 -0.094 ----- 0.014 ----- 0.303 RESID 121 (A): -0.589 -0.178 ----- 0.948 ----- -0.462 RESID 122 (G): 0.442 ----- ----- 0.430 ----- 0.291 RESID 123 (A): 1.633 -0.194 ----- 0.341 ----- -0.073 RESID 124 (V): -5.220 -0.392 ----- -0.017 ----- -0.106 RESID 125 (V): -0.858 -0.383 ----- 0.649 ----- -0.193 RESID 126 (G): 1.108 ----- ----- 0.645 ----- 0.083 RESID 127 (G): -0.111 ----- ----- -0.060 ----- -0.921 RESID 128 (L): 0.486 -0.347 ----- 1.030 ----- 0.166 RESID 129 (G): 3.495 ----- ----- 1.738 ----- 0.618 RESID 130 (G): -0.167 ----- ----- 0.260 ----- 0.848 RESID 131 (Y): -1.092 -0.055 ----- 1.479 ----- 0.345 RESID 132 (M): 1.139 -0.051 ----- -1.163 ----- 0.366 RESID 133 (L): -0.435 -0.880 ----- 0.117 ----- -0.310 RESID 134 (G): 6.555 ----- ----- 0.150 ----- 0.818 RESID 135 (S): 0.877 0.278 ----- -1.534 ----- -0.435 RESID 136 (V): 3.000 -0.143 ----- 0.631 ----- 0.393 RESID 137 (M): 7.753 0.048 ----- -1.123 ----- 1.346 RESID 138 (S): 0.941 -0.320 ----- 0.612 ----- -0.103 RESID 139 (R): 3.310 -0.181 ----- 0.653 ----- 0.690 RESID 140 (P): ----- -0.274 ----- -0.471 ----- ----- RESID 141 (L): 6.222 -0.054 ----- -0.614 ----- 0.460 RESID 142 (I): 3.686 -0.172 ----- -0.880 ----- -0.181 RESID 143 (H): -5.470 0.047 ----- -1.380 ----- -0.253 RESID 144 (F): -0.710 -0.101 ----- 1.188 ----- 1.652 RESID 145 (G): 2.542 ----- ----- 1.046 ----- 0.539 RESID 146 (N): -5.532 0.015 ----- -0.330 ----- -0.956 RESID 147 (D): 3.422 -0.195 ----- 0.758 ----- 0.268 RESID 148 (Y): -1.885 0.041 ----- -0.310 ----- -0.018 RESID 149 (E): 2.794 -0.250 ----- 0.066 ----- -0.634 RESID 150 (D): -1.446 0.336 ----- 1.848 ----- 0.392 RESID 151 (R): -0.127 0.049 ----- -0.167 ----- -0.179 RESID 152 (Y): 0.060 -0.147 ----- 0.710 ----- 0.029 RESID 153 (Y): -1.318 -0.169 ----- 0.317 ----- 1.225 RESID 154 (R): -1.268 -0.042 ----- 0.170 ----- -0.972 RESID 155 (E): -4.183 0.030 ----- -1.016 ----- -0.219 RESID 156 (N): -1.453 0.470 ----- 1.061 ----- -0.550 RESID 157 (M): -0.419 -0.158 ----- 1.182 ----- 0.468 RESID 158 (Y): 0.213 -0.098 ----- 0.764 ----- 0.134 RESID 159 (R): -1.093 0.354 ----- -1.188 ----- 0.400 RESID 160 (Y): 5.657 -0.059 ----- 0.672 ----- 0.507 RESID 161 (P): ----- -0.014 ----- 0.839 ----- ----- RESID 162 (N): 0.364 -0.172 ----- -1.446 ----- -0.006 RESID 163 (Q): -7.454 0.186 ----- -1.515 ----- -0.445 RESID 164 (V): -8.970 0.885 ----- -2.577 ----- 0.528 RESID 165 (Y): -5.336 0.043 ----- 1.518 ----- 0.533 RESID 166 (Y): -6.541 -0.398 ----- 0.787 ----- -0.077 RESID 167 (R): 2.222 ----- ----- 1.516 ----- -0.182 RESID 168 (P): ----- 0.053 ----- 1.165 ----- ----- RESID 169 (V): 1.496 0.327 ----- 0.875 ----- 0.679 RESID 170 (D): ----- ----- ----- 0.887 ----- ----- RESID 171 (Q): -2.576 ----- ----- ----- ----- -0.314 RESID 174 (N): ----- ----- ----- -0.256 ----- ----- RESID 175 (Q): 1.192 -0.896 ----- -0.045 ----- 0.143 RESID 176 (N): -0.783 0.092 ----- 0.878 ----- -0.057 RESID 177 (N): -1.031 0.138 ----- -0.137 ----- 0.757 RESID 178 (F): 6.636 -0.688 ----- ----- ----- 0.646 RESID 179 (V): -0.549 0.269 ----- 0.100 ----- 1.328 RESID 180 (H): -2.608 0.323 ----- -0.106 ----- 0.315 RESID 181 (D): 0.128 0.289 ----- 0.903 ----- -0.790 RESID 182 (C): -1.421 0.410 ----- -3.829 ----- -0.072 RESID 183 (V): 5.073 0.053 ----- 0.396 ----- 1.512 RESID 184 (N): -1.898 -0.024 ----- 0.024 ----- 0.272 RESID 185 (I): -1.191 0.107 ----- -3.371 ----- 0.217 RESID 186 (T): 1.813 0.249 ----- 2.120 ----- 0.679 RESID 187 (V): -0.440 0.041 ----- 1.139 ----- 0.333 RESID 188 (K): 0.569 -0.163 ----- 0.535 ----- -0.270 RESID 189 (Q): -1.892 -0.327 ----- -0.400 ----- 0.229 RESID 190 (H): 1.275 -0.274 ----- 1.342 ----- -0.183 RESID 191 (T): 0.512 -0.280 ----- 1.202 ----- -0.003 RESID 198 (G): -1.858 ----- ----- 0.153 ----- 0.116 RESID 199 (E): 1.461 0.459 ----- -0.270 ----- 0.040 RESID 200 (N): -3.200 -0.099 ----- 0.586 ----- 0.936 RESID 201 (F): 2.508 0.304 ----- 0.362 ----- 0.825 RESID 202 (T): 4.250 -0.041 ----- 0.385 ----- 1.095 RESID 203 (E): -0.648 -0.055 ----- 0.098 ----- 0.010 RESID 204 (T): 2.332 -0.398 ----- 1.674 ----- 0.279 RESID 205 (D): -4.037 0.167 ----- 0.833 ----- -0.368 RESID 206 (I): -0.156 -0.192 ----- 1.030 ----- 0.261 RESID 207 (K): -0.197 0.031 ----- -0.076 ----- -0.389 RESID 208 (I): -0.211 -0.287 ----- 1.051 ----- 0.502 RESID 209 (M): -0.525 -0.353 ----- 0.574 ----- 0.648 RESID 210 (E): 0.019 -0.405 ----- 1.119 ----- 0.287 RESID 211 (R): -2.574 0.110 ----- 0.017 ----- -0.232 RESID 212 (V): 0.784 -0.081 ----- 0.378 ----- 0.502 RESID 213 (V): -0.224 0.138 ----- -0.430 ----- 1.742 RESID 214 (E): 2.143 -0.338 ----- 1.281 ----- 0.002 RESID 215 (Q): -2.597 -0.069 ----- 0.634 ----- -1.393 RESID 216 (M): 0.481 -0.146 ----- 3.191 ----- 0.220 RESID 217 (C): 1.175 0.043 ----- -2.401 ----- 1.607 RESID 218 (I): 3.404 -0.437 ----- 2.387 ----- 0.541 RESID 219 (T): 3.751 -0.055 ----- 0.956 ----- -0.025 RESID 220 (Q): 3.439 -0.382 ----- 0.964 ----- 0.905 RESID 221 (Y): -2.566 -1.354 ----- 0.487 ----- 0.218 RESID 222 (Q): 3.562 0.091 ----- 0.582 ----- 0.185 RESID 223 (R): -0.926 -0.077 ----- 0.180 ----- 0.500 RESID 224 (E): -1.498 -0.033 ----- -1.297 ----- 0.124 RESID 225 (S): -0.060 -0.149 ----- -0.655 ----- -0.037 RESID 226 (Q): -0.793 0.013 ----- -1.196 ----- 0.085 RESID 227 (A): 0.068 -0.024 ----- -0.295 ----- -0.142 RESID 228 (Y): -1.174 0.151 ----- -1.386 ----- -0.095 RESID 229 (Y): 2.259 0.382 ----- -2.037 ----- -0.298 RESID 230 (Q): 7.379 0.286 ----- -0.449 ----- 0.258 RESID 231 (R): 2.617 -0.072 ----- 0.760 ----- -0.236 RESID 232 (G): 1.214 ----- ----- -0.281 ----- ----- RESID 233 (A): 0.572 -0.807 ----- 0.751 ----- -0.303 DATA CS_STAT_INFO N RMS: 2.849 ppm Count: 125 Average Difference: -0.019 +/- 2.860 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 141 Average Difference: 0.099 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 131 Average Difference: -0.166 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 125 Average Difference: -0.139 +/- 0.545 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 111.557 -0.967 RESID 93 (G): CA 45.090 45.090 45.416 -0.326 RESID 93 (G): H 8.400 8.400 8.040 0.360 RESID 94 (L): N 121.830 121.830 122.111 -0.281 RESID 94 (L): HA 4.350 4.350 4.634 -0.284 RESID 94 (L): CA 54.930 54.930 54.444 0.486 RESID 94 (L): H 8.090 8.090 7.911 0.179 RESID 95 (V): N 123.650 123.650 125.902 -2.252 RESID 95 (V): HA 4.390 4.390 4.261 0.129 RESID 95 (V): CA 59.790 59.790 60.472 -0.682 RESID 95 (V): H 8.190 8.190 8.369 -0.179 RESID 96 (P): HA 4.400 4.400 4.465 -0.065 RESID 96 (P): CA 63.090 63.090 63.217 -0.127 RESID 97 (R): N 122.070 122.070 120.789 1.281 RESID 97 (R): HA 4.300 4.300 4.023 0.277 RESID 97 (R): CA 56.330 56.330 56.721 -0.391 RESID 97 (R): H 8.480 8.480 8.722 -0.242 RESID 98 (G): N 110.220 110.220 106.498 3.722 RESID 98 (G): CA 45.110 45.110 45.150 -0.040 RESID 98 (G): H 8.450 8.450 8.242 0.208 RESID 99 (S): N 115.430 115.430 118.030 -2.600 RESID 99 (S): HA 4.410 4.410 4.331 0.079 RESID 99 (S): CA 58.260 58.260 58.409 -0.149 RESID 99 (S): H 8.210 8.210 8.342 -0.132 RESID 100 (H): N 120.530 120.530 124.002 -3.472 RESID 100 (H): HA 4.710 4.710 4.912 -0.202 RESID 100 (H): CA 55.450 55.450 54.980 0.470 RESID 100 (H): H 8.580 8.580 7.694 0.886 RESID 101 (M): N 121.880 121.880 120.834 1.046 RESID 101 (M): HA 4.470 4.470 5.094 -0.624 RESID 101 (M): CA 55.420 55.420 54.193 1.227 RESID 101 (M): H 8.360 8.360 9.182 -0.822 RESID 102 (S): N 117.310 117.310 115.113 2.197 RESID 102 (S): HA 4.440 4.440 4.797 -0.357 RESID 102 (S): CA 58.130 58.130 57.653 0.477 RESID 102 (S): H 8.420 8.420 8.250 0.170 RESID 103 (N): N 121.190 121.190 119.353 1.837 RESID 103 (N): HA 4.720 4.720 4.807 -0.087 RESID 103 (N): CA 52.960 52.960 53.737 -0.777 RESID 103 (N): H 8.460 8.460 8.639 -0.179 RESID 104 (K): N 122.860 122.860 122.272 0.588 RESID 104 (K): HA 4.590 4.590 4.738 -0.148 RESID 104 (K): CA 54.130 54.130 54.312 -0.182 RESID 104 (K): H 8.270 8.270 8.521 -0.251 RESID 105 (P): HA 4.450 4.450 4.515 -0.065 RESID 105 (P): CA 63.070 63.070 62.898 0.172 RESID 106 (S): N 117.030 117.030 120.067 -3.037 RESID 106 (S): HA 4.430 4.430 4.644 -0.213 RESID 106 (S): CA 58.040 58.040 57.606 0.434 RESID 106 (S): H 8.460 8.460 8.169 0.291 RESID 107 (K): N 124.250 124.250 124.472 -0.222 RESID 107 (K): HA 4.620 4.620 4.587 0.033 RESID 107 (K): CA 54.150 54.150 55.218 -1.069 RESID 107 (K): H 8.350 8.350 8.497 -0.147 RESID 108 (P): HA 4.410 4.410 4.465 -0.055 RESID 108 (P): CA 63.010 63.010 62.846 0.164 RESID 109 (K): N 122.100 122.100 123.310 -1.210 RESID 109 (K): HA 4.330 4.330 4.607 -0.277 RESID 109 (K): CA 56.320 56.320 55.714 0.606 RESID 109 (K): H 8.520 8.520 8.375 0.145 RESID 110 (T): N 115.400 115.400 119.133 -3.733 RESID 110 (T): HA 4.320 4.320 4.520 -0.200 RESID 110 (T): CA 61.600 61.600 62.399 -0.799 RESID 110 (T): H 8.140 8.140 8.496 -0.356 RESID 111 (N): N 121.410 121.410 121.045 0.365 RESID 111 (N): HA 4.720 4.720 4.915 -0.195 RESID 111 (N): CA 53.030 53.030 53.435 -0.405 RESID 111 (N): H 8.540 8.540 8.547 -0.007 RESID 112 (M): N 121.350 121.350 117.572 3.778 RESID 112 (M): HA 4.430 4.430 4.776 -0.346 RESID 112 (M): CA 55.380 55.380 55.088 0.292 RESID 112 (M): H 8.350 8.350 8.064 0.286 RESID 113 (K): N 122.440 122.440 120.767 1.673 RESID 113 (K): HA 4.240 4.240 4.490 -0.250 RESID 113 (K): CA 56.310 56.310 55.426 0.884 RESID 113 (K): H 8.300 8.300 8.320 -0.020 RESID 114 (H): N 120.690 120.690 119.866 0.824 RESID 114 (H): HA 4.680 4.680 4.965 -0.285 RESID 114 (H): CA 55.240 55.240 55.784 -0.544 RESID 114 (H): H 8.500 8.500 8.475 0.025 RESID 115 (V): N 122.760 122.760 121.616 1.144 RESID 115 (V): HA 4.080 4.080 4.444 -0.364 RESID 115 (V): CA 61.950 61.950 62.567 -0.617 RESID 115 (V): H 8.180 8.180 8.528 -0.348 RESID 116 (A): N 128.280 128.280 128.803 -0.523 RESID 116 (A): HA 4.290 4.290 4.904 -0.614 RESID 116 (A): CA 52.530 52.530 51.681 0.849 RESID 116 (A): H 8.460 8.460 8.491 -0.031 RESID 117 (G): N 108.690 108.690 106.453 2.237 RESID 117 (G): CA 45.040 45.040 45.548 -0.508 RESID 117 (G): H 8.370 8.370 10.045 -1.675 RESID 118 (A): N 123.840 123.840 121.987 1.853 RESID 118 (A): HA 4.280 4.280 4.753 -0.473 RESID 118 (A): CA 52.410 52.410 51.883 0.527 RESID 118 (A): H 8.140 8.140 8.303 -0.163 RESID 119 (A): N 123.300 123.300 123.761 -0.461 RESID 119 (A): HA 4.260 4.260 4.706 -0.446 RESID 119 (A): CA 52.320 52.320 51.931 0.389 RESID 119 (A): H 8.290 8.290 8.373 -0.083 RESID 120 (A): N 123.370 123.370 124.919 -1.549 RESID 120 (A): HA 4.250 4.250 4.408 -0.158 RESID 120 (A): CA 52.290 52.290 52.042 0.248 RESID 120 (A): H 8.210 8.210 8.413 -0.203 RESID 121 (A): N 123.340 123.340 124.018 -0.678 RESID 121 (A): HA 4.280 4.280 4.613 -0.333 RESID 121 (A): CA 52.600 52.600 52.010 0.590 RESID 121 (A): H 8.240 8.240 8.493 -0.253 RESID 122 (G): N 107.920 107.920 108.745 -0.825 RESID 122 (G): CA 45.040 45.040 45.101 -0.061 RESID 122 (G): H 8.270 8.270 8.202 0.068 RESID 123 (A): N 123.510 123.510 123.205 0.305 RESID 123 (A): HA 4.340 4.340 4.818 -0.478 RESID 123 (A): CA 52.230 52.230 51.774 0.456 RESID 123 (A): H 8.060 8.060 8.110 -0.050 RESID 124 (V): N 119.700 119.700 121.007 -1.307 RESID 124 (V): HA 4.100 4.100 4.376 -0.276 RESID 124 (V): CA 62.240 62.240 62.357 -0.117 RESID 124 (V): H 8.130 8.130 8.232 -0.102 RESID 125 (V): N 124.750 124.750 125.458 -0.708 RESID 125 (V): HA 4.080 4.080 4.343 -0.263 RESID 125 (V): CA 62.520 62.520 62.281 0.239 RESID 125 (V): H 8.260 8.260 8.325 -0.065 RESID 126 (G): N 113.270 113.270 112.061 1.209 RESID 126 (G): CA 45.240 45.240 45.125 0.115 RESID 126 (G): H 8.550 8.550 8.586 -0.036 RESID 127 (G): N 108.440 108.440 107.359 1.081 RESID 127 (G): CA 45.260 45.260 45.658 -0.398 RESID 127 (G): H 8.260 8.260 8.498 -0.238 RESID 128 (L): N 121.690 121.690 117.975 3.715 RESID 128 (L): HA 4.350 4.350 4.666 -0.316 RESID 128 (L): CA 54.850 54.850 54.217 0.633 RESID 128 (L): H 8.200 8.200 7.691 0.509 RESID 129 (G): N 109.760 109.760 105.598 4.162 RESID 129 (G): CA 46.130 46.130 44.389 1.741 RESID 129 (G): H 8.510 8.510 7.901 0.609 RESID 130 (G): N 109.030 109.030 108.775 0.255 RESID 130 (G): CA 45.090 45.090 44.496 0.594 RESID 130 (G): H 8.330 8.330 7.096 1.234 RESID 131 (Y): N 117.720 117.720 118.933 -1.213 RESID 131 (Y): HA 4.450 4.450 4.616 -0.166 RESID 131 (Y): CA 58.020 58.020 55.331 2.689 RESID 131 (Y): H 7.750 7.750 7.586 0.164 RESID 132 (M): N 121.170 121.170 123.592 -2.422 RESID 132 (M): HA 4.520 4.520 4.261 0.259 RESID 132 (M): CA 53.620 53.620 55.195 -1.575 RESID 132 (M): H 9.070 9.070 8.563 0.507 RESID 133 (L): N 121.230 121.230 126.900 -5.670 RESID 133 (L): HA 4.500 4.500 4.734 -0.234 RESID 133 (L): CA 53.250 53.250 53.697 -0.447 RESID 133 (L): H 8.060 8.060 7.934 0.126 RESID 134 (G): N 114.860 114.860 110.829 4.031 RESID 134 (G): CA 44.810 44.810 44.534 0.276 RESID 134 (G): H 9.350 9.350 8.473 0.877 RESID 135 (S): N 113.130 113.130 113.422 -0.292 RESID 135 (S): HA 4.440 4.440 4.747 -0.307 RESID 135 (S): CA 58.390 58.390 57.605 0.785 RESID 135 (S): H 8.290 8.290 8.290 -0.000 RESID 136 (V): N 121.920 121.920 120.190 1.730 RESID 136 (V): HA 4.040 4.040 4.025 0.015 RESID 136 (V): CA 64.070 64.070 63.091 0.979 RESID 136 (V): H 8.460 8.460 8.180 0.280 RESID 137 (M): N 126.160 126.160 123.449 2.711 RESID 137 (M): HA 4.780 4.780 4.843 -0.063 RESID 137 (M): CA 53.730 53.730 55.104 -1.374 RESID 137 (M): H 8.860 8.860 8.191 0.669 RESID 138 (S): N 116.210 116.210 116.256 -0.046 RESID 138 (S): HA 4.310 4.310 4.737 -0.427 RESID 138 (S): CA 58.660 58.660 57.729 0.931 RESID 138 (S): H 8.400 8.400 8.661 -0.261 RESID 139 (R): N 126.130 126.130 122.538 3.592 RESID 139 (R): HA 4.400 4.400 4.735 -0.335 RESID 139 (R): CA 54.970 54.970 53.801 1.169 RESID 139 (R): H 8.620 8.620 7.910 0.710 RESID 140 (P): HA 4.360 4.360 4.642 -0.282 RESID 140 (P): CA 62.440 62.440 62.976 -0.536 RESID 141 (L): N 125.170 125.170 118.317 6.853 RESID 141 (L): HA 4.550 4.550 4.809 -0.259 RESID 141 (L): CA 54.310 54.310 54.536 -0.226 RESID 141 (L): H 8.680 8.680 8.393 0.286 RESID 142 (I): N 122.270 122.270 118.660 3.610 RESID 142 (I): HA 3.920 3.920 4.154 -0.234 RESID 142 (I): CA 59.500 59.500 60.473 -0.973 RESID 142 (I): H 6.950 6.950 7.187 -0.237 RESID 143 (H): N 121.930 121.930 127.740 -5.810 RESID 143 (H): HA 4.920 4.920 4.752 0.168 RESID 143 (H): CA 54.050 54.050 55.275 -1.225 RESID 143 (H): H 8.300 8.300 8.727 -0.427 RESID 144 (F): N 125.280 125.280 126.412 -1.132 RESID 144 (F): HA 4.200 4.200 4.265 -0.065 RESID 144 (F): CA 59.880 59.880 59.206 0.674 RESID 144 (F): H 10.290 10.290 8.672 1.618 RESID 145 (G): N 108.730 108.730 106.763 1.967 RESID 145 (G): CA 45.640 45.640 44.913 0.727 RESID 145 (G): H 9.010 9.010 8.548 0.462 RESID 146 (N): N 114.440 114.440 119.689 -5.249 RESID 146 (N): HA 4.840 4.840 4.817 0.023 RESID 146 (N): CA 52.550 52.550 53.027 -0.477 RESID 146 (N): H 7.260 7.260 8.210 -0.950 RESID 147 (D): N 123.420 123.420 119.089 4.331 RESID 147 (D): HA 4.410 4.410 4.533 -0.123 RESID 147 (D): CA 57.780 57.780 56.843 0.937 RESID 147 (D): H 8.960 8.960 8.701 0.259 RESID 148 (Y): N 120.140 120.140 122.320 -2.180 RESID 148 (Y): HA 4.200 4.200 4.343 -0.143 RESID 148 (Y): CA 61.690 61.690 61.355 0.335 RESID 148 (Y): H 8.370 8.370 8.182 0.188 RESID 149 (E): N 119.660 119.660 118.149 1.511 RESID 149 (E): HA 3.530 3.530 3.912 -0.382 RESID 149 (E): CA 59.790 59.790 60.065 -0.275 RESID 149 (E): H 8.310 8.310 8.967 -0.657 RESID 150 (D): N 118.270 118.270 119.621 -1.351 RESID 150 (D): HA 4.680 4.680 4.137 0.543 RESID 150 (D): CA 58.530 58.530 56.809 1.721 RESID 150 (D): H 7.990 7.990 8.235 -0.245 RESID 151 (R): N 120.120 120.120 119.574 0.546 RESID 151 (R): HA 3.980 3.980 3.987 -0.007 RESID 151 (R): CA 59.400 59.400 58.781 0.620 RESID 151 (R): H 8.080 8.080 7.881 0.199 RESID 152 (Y): N 121.190 121.190 119.886 1.304 RESID 152 (Y): HA 3.840 3.840 4.009 -0.169 RESID 152 (Y): CA 61.980 61.980 61.419 0.561 RESID 152 (Y): H 8.440 8.440 7.739 0.701 RESID 153 (Y): N 119.240 119.240 121.644 -2.404 RESID 153 (Y): HA 4.270 4.270 4.249 0.021 RESID 153 (Y): CA 61.330 61.330 61.530 -0.200 RESID 153 (Y): H 8.800 8.800 8.583 0.217 RESID 154 (R): N 116.780 116.780 115.430 1.350 RESID 154 (R): HA 3.670 3.670 3.734 -0.064 RESID 154 (R): CA 59.750 59.750 58.974 0.776 RESID 154 (R): H 7.650 7.650 8.224 -0.574 RESID 155 (E): N 115.760 115.760 117.734 -1.974 RESID 155 (E): HA 4.080 4.080 4.224 -0.144 RESID 155 (E): CA 58.060 58.060 58.380 -0.320 RESID 155 (E): H 8.000 8.000 7.497 0.503 RESID 156 (N): N 115.180 115.180 118.130 -2.950 RESID 156 (N): HA 4.610 4.610 4.245 0.365 RESID 156 (N): CA 54.340 54.340 53.517 0.823 RESID 156 (N): H 7.550 7.550 8.256 -0.706 RESID 157 (M): N 119.090 119.090 119.614 -0.524 RESID 157 (M): HA 3.640 3.640 3.750 -0.110 RESID 157 (M): CA 59.900 59.900 58.719 1.181 RESID 157 (M): H 7.550 7.550 7.258 0.292 RESID 158 (Y): N 114.330 114.330 113.277 1.053 RESID 158 (Y): HA 4.190 4.190 4.303 -0.113 RESID 158 (Y): CA 59.150 59.150 58.263 0.887 RESID 158 (Y): H 7.580 7.580 7.402 0.178 RESID 159 (R): N 118.600 118.600 119.624 -1.024 RESID 159 (R): HA 4.050 4.050 3.835 0.215 RESID 159 (R): CA 56.310 56.310 57.508 -1.198 RESID 159 (R): H 7.540 7.540 7.286 0.254 RESID 160 (Y): N 119.820 119.820 115.032 4.788 RESID 160 (Y): HA 4.930 4.930 5.016 -0.086 RESID 160 (Y): CA 54.140 54.140 53.654 0.486 RESID 160 (Y): H 7.400 7.400 6.975 0.425 RESID 161 (P): HA 4.460 4.460 4.529 -0.069 RESID 161 (P): CA 63.580 63.580 62.621 0.959 RESID 162 (N): N 115.480 115.480 114.666 0.814 RESID 162 (N): HA 4.670 4.670 4.818 -0.148 RESID 162 (N): CA 51.570 51.570 53.243 -1.673 RESID 162 (N): H 8.500 8.500 8.457 0.043 RESID 163 (Q): N 112.870 112.870 119.668 -6.798 RESID 163 (Q): HA 4.530 4.530 4.215 0.315 RESID 163 (Q): CA 54.240 54.240 55.987 -1.747 RESID 163 (Q): H 7.300 7.300 7.834 -0.534 RESID 164 (V): N 112.970 112.970 114.095 -1.125 RESID 164 (V): HA 4.920 4.920 4.265 0.655 RESID 164 (V): CA 58.770 58.770 60.901 -2.131 RESID 164 (V): H 8.610 8.610 7.819 0.791 RESID 165 (Y): N 121.190 121.190 121.751 -0.561 RESID 165 (Y): HA 5.570 5.570 4.737 0.833 RESID 165 (Y): CA 57.040 57.040 57.324 -0.284 RESID 165 (Y): H 8.430 8.430 8.574 -0.144 RESID 166 (Y): N 111.090 111.090 116.470 -5.380 RESID 166 (Y): HA 4.810 4.810 4.992 -0.182 RESID 166 (Y): CA 55.940 55.940 56.673 -0.733 RESID 166 (Y): H 8.550 8.550 7.867 0.683 RESID 167 (R): N 121.560 121.560 120.878 0.682 RESID 167 (R): CA 54.440 54.440 52.441 1.999 RESID 167 (R): H 8.450 8.450 8.749 -0.299 RESID 168 (P): HA 4.560 4.560 4.361 0.199 RESID 168 (P): CA 63.550 63.550 61.849 1.701 RESID 169 (V): N 119.190 119.190 115.384 3.806 RESID 169 (V): HA 4.220 4.220 3.976 0.244 RESID 169 (V): CA 63.520 63.520 61.484 2.036 RESID 169 (V): H 8.580 8.580 8.315 0.265 RESID 170 (D): CA 54.400 54.400 55.450 -1.050 RESID 171 (Q): N 115.590 115.590 119.614 -4.024 RESID 171 (Q): H 8.220 8.220 8.066 0.154 RESID 174 (N): CA 52.380 52.380 53.175 -0.795 RESID 175 (Q): N 119.820 119.820 119.012 0.808 RESID 175 (Q): HA 2.980 2.980 3.823 -0.843 RESID 175 (Q): CA 59.070 59.070 59.198 -0.128 RESID 175 (Q): H 8.620 8.620 8.495 0.125 RESID 176 (N): N 117.320 117.320 117.960 -0.640 RESID 176 (N): HA 4.230 4.230 4.133 0.097 RESID 176 (N): CA 56.490 56.490 56.158 0.332 RESID 176 (N): H 8.400 8.400 8.393 0.007 RESID 177 (N): N 118.470 118.470 118.983 -0.513 RESID 177 (N): HA 4.560 4.560 4.426 0.134 RESID 177 (N): CA 56.160 56.160 56.157 0.003 RESID 177 (N): H 8.590 8.590 8.201 0.389 RESID 178 (F): N 121.170 121.170 115.021 6.149 RESID 178 (F): HA 4.210 4.210 4.857 -0.647 RESID 178 (F): H 8.410 8.410 7.848 0.562 RESID 179 (V): N 120.330 120.330 120.357 -0.027 RESID 179 (V): HA 3.430 3.430 3.228 0.202 RESID 179 (V): CA 67.690 67.690 65.857 1.833 RESID 179 (V): H 8.900 8.900 7.738 1.162 RESID 180 (H): N 116.640 116.640 119.369 -2.729 RESID 180 (H): HA 4.310 4.310 4.141 0.169 RESID 180 (H): CA 59.330 59.330 59.388 -0.058 RESID 180 (H): H 8.370 8.370 8.071 0.299 RESID 181 (D): N 118.490 118.490 118.948 -0.458 RESID 181 (D): HA 4.550 4.550 4.333 0.217 RESID 181 (D): CA 57.170 57.170 56.747 0.423 RESID 181 (D): H 7.480 7.480 8.251 -0.771 RESID 182 (C): N 119.320 119.320 120.795 -1.475 RESID 182 (C): HA 4.680 4.680 4.263 0.417 RESID 182 (C): CA 58.460 58.460 62.149 -3.689 RESID 182 (C): H 8.080 8.080 8.097 -0.017 RESID 183 (V): N 124.480 124.480 118.571 5.909 RESID 183 (V): HA 3.650 3.650 3.701 -0.051 RESID 183 (V): CA 66.410 66.410 66.007 0.403 RESID 183 (V): H 9.170 9.170 7.680 1.490 RESID 184 (N): N 116.530 116.530 118.262 -1.732 RESID 184 (N): HA 4.280 4.280 4.394 -0.114 RESID 184 (N): CA 56.650 56.650 56.516 0.134 RESID 184 (N): H 7.640 7.640 7.411 0.229 RESID 185 (I): N 117.850 117.850 119.249 -1.399 RESID 185 (I): HA 3.710 3.710 3.595 0.115 RESID 185 (I): CA 62.260 62.260 64.203 -1.943 RESID 185 (I): H 8.630 8.630 8.517 0.113 RESID 186 (T): N 117.980 117.980 117.245 0.735 RESID 186 (T): HA 4.020 4.020 4.185 -0.165 RESID 186 (T): CA 68.820 68.820 67.586 1.234 RESID 186 (T): H 8.110 8.110 7.834 0.276 RESID 187 (V): N 120.320 120.320 121.806 -1.486 RESID 187 (V): HA 3.580 3.580 3.690 -0.110 RESID 187 (V): CA 67.780 67.780 66.793 0.987 RESID 187 (V): H 8.700 8.700 8.134 0.566 RESID 188 (K): N 120.350 120.350 119.095 1.255 RESID 188 (K): HA 4.010 4.010 4.159 -0.149 RESID 188 (K): CA 59.670 59.670 58.659 1.011 RESID 188 (K): H 7.790 7.790 8.004 -0.214 RESID 189 (Q): N 115.390 115.390 116.553 -1.163 RESID 189 (Q): HA 3.990 3.990 4.196 -0.206 RESID 189 (Q): CA 57.150 57.150 57.215 -0.065 RESID 189 (Q): H 8.140 8.140 7.771 0.369 RESID 190 (H): N 116.800 116.800 117.023 -0.223 RESID 190 (H): HA 4.560 4.560 4.566 -0.006 RESID 190 (H): CA 58.100 58.100 58.189 -0.089 RESID 190 (H): H 7.800 7.800 8.133 -0.333 RESID 191 (T): N 110.420 110.420 107.595 2.825 RESID 191 (T): HA 4.360 4.360 4.585 -0.225 RESID 191 (T): CA 62.960 62.960 61.494 1.466 RESID 191 (T): H 7.910 7.910 7.809 0.101 RESID 198 (G): N 108.970 108.970 110.072 -1.102 RESID 198 (G): CA 45.600 45.600 46.261 -0.661 RESID 198 (G): H 8.150 8.150 8.078 0.072 RESID 199 (E): N 119.480 119.480 118.718 0.762 RESID 199 (E): HA 4.210 4.210 4.143 0.067 RESID 199 (E): CA 56.320 56.320 54.636 1.684 RESID 199 (E): H 8.000 8.000 8.240 -0.240 RESID 200 (N): N 118.430 118.430 122.241 -3.811 RESID 200 (N): HA 4.580 4.580 4.670 -0.090 RESID 200 (N): CA 53.260 53.260 53.365 -0.105 RESID 200 (N): H 8.410 8.410 7.621 0.789 RESID 201 (F): N 120.550 120.550 118.938 1.612 RESID 201 (F): HA 5.160 5.160 4.753 0.407 RESID 201 (F): CA 57.010 57.010 56.383 0.627 RESID 201 (F): H 8.270 8.270 8.301 -0.031 RESID 202 (T): N 115.550 115.550 113.709 1.841 RESID 202 (T): HA 4.640 4.640 4.271 0.369 RESID 202 (T): CA 60.420 60.420 61.690 -1.270 RESID 202 (T): H 9.650 9.650 8.579 1.071 RESID 203 (E): N 119.810 119.810 122.739 -2.929 RESID 203 (E): HA 4.030 4.030 3.943 0.087 RESID 203 (E): CA 60.000 60.000 59.636 0.364 RESID 203 (E): H 9.090 9.090 8.894 0.196 RESID 204 (T): N 116.250 116.250 114.358 1.892 RESID 204 (T): HA 3.780 3.780 4.086 -0.306 RESID 204 (T): CA 66.760 66.760 65.912 0.849 RESID 204 (T): H 7.940 7.940 7.832 0.108 RESID 205 (D): N 119.350 119.350 122.617 -3.267 RESID 205 (D): HA 4.530 4.530 4.232 0.298 RESID 205 (D): CA 58.190 58.190 56.921 1.269 RESID 205 (D): H 7.530 7.530 7.832 -0.302 RESID 206 (I): N 118.970 118.970 117.704 1.266 RESID 206 (I): HA 3.440 3.440 3.734 -0.294 RESID 206 (I): CA 64.700 64.700 64.027 0.673 RESID 206 (I): H 8.090 8.090 8.175 -0.085 RESID 207 (K): N 119.450 119.450 119.546 -0.096 RESID 207 (K): HA 4.040 4.040 4.075 -0.035 RESID 207 (K): CA 59.270 59.270 59.126 0.144 RESID 207 (K): H 7.730 7.730 7.501 0.229 RESID 208 (I): N 119.710 119.710 120.005 -0.295 RESID 208 (I): HA 3.590 3.590 3.877 -0.287 RESID 208 (I): CA 65.150 65.150 64.684 0.466 RESID 208 (I): H 7.950 7.950 7.216 0.734 RESID 209 (M): N 119.250 119.250 119.482 -0.232 RESID 209 (M): HA 3.450 3.450 3.782 -0.332 RESID 209 (M): CA 60.010 60.010 60.187 -0.177 RESID 209 (M): H 8.860 8.860 8.788 0.072 RESID 210 (E): N 117.310 117.310 117.089 0.221 RESID 210 (E): HA 3.610 3.610 3.933 -0.323 RESID 210 (E): CA 60.730 60.730 59.792 0.938 RESID 210 (E): H 8.530 8.530 8.012 0.518 RESID 211 (R): N 117.840 117.840 119.233 -1.393 RESID 211 (R): HA 4.150 4.150 4.080 0.070 RESID 211 (R): CA 58.550 58.550 58.503 0.047 RESID 211 (R): H 7.190 7.190 7.283 -0.093 RESID 212 (V): N 120.270 120.270 120.666 -0.396 RESID 212 (V): HA 3.470 3.470 3.676 -0.206 RESID 212 (V): CA 66.320 66.320 65.229 1.091 RESID 212 (V): H 8.290 8.290 7.996 0.294 RESID 213 (V): N 119.290 119.290 119.769 -0.479 RESID 213 (V): HA 3.620 3.620 3.717 -0.097 RESID 213 (V): CA 66.230 66.230 66.052 0.178 RESID 213 (V): H 9.090 9.090 8.522 0.568 RESID 214 (E): N 121.240 121.240 117.586 3.654 RESID 214 (E): HA 3.540 3.540 3.988 -0.448 RESID 214 (E): CA 61.010 61.010 58.733 2.277 RESID 214 (E): H 8.060 8.060 7.617 0.443 RESID 215 (Q): N 114.670 114.670 119.157 -4.487 RESID 215 (Q): HA 3.940 3.940 4.072 -0.132 RESID 215 (Q): CA 58.590 58.590 58.092 0.498 RESID 215 (Q): H 7.110 7.110 8.225 -1.115 RESID 216 (M): N 119.420 119.420 116.192 3.228 RESID 216 (M): HA 4.120 4.120 4.516 -0.396 RESID 216 (M): CA 59.800 59.800 58.293 1.507 RESID 216 (M): H 7.930 7.930 8.348 -0.418 RESID 217 (C): N 119.180 119.180 118.998 0.182 RESID 217 (C): HA 4.360 4.360 4.350 0.010 RESID 217 (C): CA 59.830 59.830 62.200 -2.369 RESID 217 (C): H 9.290 9.290 7.590 1.700 RESID 218 (I): N 123.830 123.830 119.847 3.983 RESID 218 (I): HA 3.480 3.480 3.886 -0.406 RESID 218 (I): CA 66.760 66.760 63.948 2.812 RESID 218 (I): H 8.290 8.290 7.572 0.718 RESID 219 (T): N 118.510 118.510 115.018 3.492 RESID 219 (T): HA 3.880 3.880 3.956 -0.076 RESID 219 (T): CA 67.270 67.270 66.173 1.097 RESID 219 (T): H 8.040 8.040 7.717 0.323 RESID 220 (Q): N 122.470 122.470 118.890 3.580 RESID 220 (Q): HA 3.620 3.620 4.045 -0.425 RESID 220 (Q): CA 58.570 58.570 58.142 0.428 RESID 220 (Q): H 8.800 8.800 7.705 1.095 RESID 221 (Y): N 120.710 120.710 123.013 -2.303 RESID 221 (Y): HA 2.880 2.880 4.188 -1.308 RESID 221 (Y): CA 62.150 62.150 61.504 0.646 RESID 221 (Y): H 8.580 8.580 8.440 0.140 RESID 222 (Q): N 119.940 119.940 116.604 3.336 RESID 222 (Q): HA 3.700 3.700 3.557 0.143 RESID 222 (Q): CA 59.080 59.080 58.530 0.550 RESID 222 (Q): H 8.190 8.190 8.099 0.091 RESID 223 (R): N 119.010 119.010 119.900 -0.890 RESID 223 (R): HA 3.950 3.950 4.264 -0.314 RESID 223 (R): CA 59.290 59.290 58.437 0.853 RESID 223 (R): H 8.040 8.040 7.496 0.544 RESID 224 (E): N 117.730 117.730 119.404 -1.674 RESID 224 (E): HA 4.000 4.000 4.001 -0.001 RESID 224 (E): CA 57.720 57.720 58.861 -1.141 RESID 224 (E): H 8.300 8.300 8.233 0.067 RESID 225 (S): N 115.010 115.010 115.530 -0.520 RESID 225 (S): HA 3.940 3.940 3.998 -0.058 RESID 225 (S): CA 61.080 61.080 61.676 -0.596 RESID 225 (S): H 8.300 8.300 8.601 -0.301 RESID 226 (Q): N 120.360 120.360 121.862 -1.502 RESID 226 (Q): HA 4.120 4.120 4.083 0.037 RESID 226 (Q): CA 57.900 57.900 58.875 -0.975 RESID 226 (Q): H 7.610 7.610 7.463 0.147 RESID 227 (A): N 120.990 120.990 120.940 0.050 RESID 227 (A): HA 4.140 4.140 4.142 -0.002 RESID 227 (A): CA 53.870 53.870 54.449 -0.579 RESID 227 (A): H 7.590 7.590 7.483 0.107 RESID 228 (Y): N 118.640 118.640 120.946 -2.306 RESID 228 (Y): HA 4.210 4.210 4.091 0.119 RESID 228 (Y): CA 59.880 59.880 61.480 -1.600 RESID 228 (Y): H 7.910 7.910 8.528 -0.618 RESID 229 (Y): N 118.590 118.590 115.484 3.106 RESID 229 (Y): HA 4.340 4.340 4.092 0.248 RESID 229 (Y): CA 59.080 59.080 60.859 -1.779 RESID 229 (Y): H 7.860 7.860 7.960 -0.100 RESID 230 (Q): N 119.830 119.830 116.145 3.685 RESID 230 (Q): HA 4.210 4.210 4.026 0.184 RESID 230 (Q): CA 56.230 56.230 56.877 -0.647 RESID 230 (Q): H 7.910 7.910 7.980 -0.070 RESID 231 (R): N 120.870 120.870 117.879 2.991 RESID 231 (R): HA 4.220 4.220 4.649 -0.429 RESID 231 (R): CA 56.720 56.720 54.789 1.931 RESID 231 (R): H 7.970 7.970 7.785 0.185 RESID 232 (G): N 109.490 109.490 108.143 1.347 RESID 232 (G): CA 45.090 45.090 44.319 0.771 RESID 233 (A): N 124.100 124.100 126.328 -2.228 RESID 233 (A): HA 4.340 4.340 4.455 -0.115 RESID 233 (A): CA 52.330 52.330 51.850 0.480 RESID 233 (A): H 8.070 8.070 8.463 -0.393 N HA C CA CB H RESID 94 (L): -0.281 -0.284 ----- 0.486 ----- 0.179 RESID 95 (V): -2.252 0.129 ----- -0.682 ----- -0.179 RESID 96 (P): ----- -0.065 ----- -0.127 ----- ----- RESID 97 (R): 1.281 0.277 ----- -0.391 ----- -0.242 RESID 98 (G): 3.722 ----- ----- -0.040 ----- 0.208 RESID 99 (S): -2.600 0.079 ----- -0.149 ----- -0.132 RESID 100 (H): -3.472 -0.202 ----- 0.470 ----- 0.886 RESID 101 (M): 1.046 -0.624 ----- 1.227 ----- -0.822 RESID 102 (S): 2.197 -0.357 ----- 0.477 ----- 0.170 RESID 103 (N): 1.837 -0.087 ----- -0.777 ----- -0.179 RESID 104 (K): 0.588 -0.148 ----- -0.182 ----- -0.251 RESID 105 (P): ----- -0.065 ----- 0.172 ----- ----- RESID 106 (S): -3.037 -0.213 ----- 0.434 ----- 0.291 RESID 107 (K): -0.222 0.033 ----- -1.069 ----- -0.147 RESID 108 (P): ----- -0.055 ----- 0.164 ----- ----- RESID 109 (K): -1.210 -0.277 ----- 0.606 ----- 0.145 RESID 110 (T): -3.733 -0.200 ----- -0.799 ----- -0.356 RESID 111 (N): 0.365 -0.195 ----- -0.405 ----- -0.007 RESID 112 (M): 3.778 -0.346 ----- 0.292 ----- 0.286 RESID 113 (K): 1.673 -0.250 ----- 0.884 ----- -0.020 RESID 114 (H): 0.824 -0.285 ----- -0.544 ----- 0.025 RESID 115 (V): 1.144 -0.364 ----- -0.617 ----- -0.348 RESID 116 (A): -0.523 -0.614 ----- 0.849 ----- -0.031 RESID 117 (G): 2.237 ----- ----- -0.508 ----- -1.675 RESID 118 (A): 1.853 -0.473 ----- 0.527 ----- -0.163 RESID 119 (A): -0.461 -0.446 ----- 0.389 ----- -0.083 RESID 120 (A): -1.549 -0.158 ----- 0.248 ----- -0.203 RESID 121 (A): -0.678 -0.333 ----- 0.590 ----- -0.253 RESID 122 (G): -0.825 ----- ----- -0.061 ----- 0.068 RESID 123 (A): 0.305 -0.478 ----- 0.456 ----- -0.050 RESID 124 (V): -1.307 -0.276 ----- -0.117 ----- -0.102 RESID 125 (V): -0.708 -0.263 ----- 0.239 ----- -0.065 RESID 126 (G): 1.209 ----- ----- 0.115 ----- -0.036 RESID 127 (G): 1.081 ----- ----- -0.398 ----- -0.238 RESID 128 (L): 3.715 -0.316 ----- 0.633 ----- 0.509 RESID 129 (G): 4.162 ----- ----- 1.741 ----- 0.609 RESID 130 (G): 0.255 ----- ----- 0.594 ----- 1.234 RESID 131 (Y): -1.213 -0.166 ----- 2.689 ----- 0.164 RESID 132 (M): -2.422 0.259 ----- -1.575 ----- 0.507 RESID 133 (L): -5.670 -0.234 ----- -0.447 ----- 0.126 RESID 134 (G): 4.031 ----- ----- 0.276 ----- 0.877 RESID 135 (S): -0.292 -0.307 ----- 0.785 ----- -0.000 RESID 136 (V): 1.730 0.015 ----- 0.979 ----- 0.280 RESID 137 (M): 2.711 -0.063 ----- -1.374 ----- 0.669 RESID 138 (S): -0.046 -0.427 ----- 0.931 ----- -0.261 RESID 139 (R): 3.592 -0.335 ----- 1.169 ----- 0.710 RESID 140 (P): ----- -0.282 ----- -0.536 ----- ----- RESID 141 (L): 6.853 -0.259 ----- -0.226 ----- 0.286 RESID 142 (I): 3.610 -0.234 ----- -0.973 ----- -0.237 RESID 143 (H): -5.810 0.168 ----- -1.225 ----- -0.427 RESID 144 (F): -1.132 -0.065 ----- 0.674 ----- 1.618 RESID 145 (G): 1.967 ----- ----- 0.727 ----- 0.462 RESID 146 (N): -5.249 0.023 ----- -0.477 ----- -0.950 RESID 147 (D): 4.331 -0.123 ----- 0.937 ----- 0.259 RESID 148 (Y): -2.180 -0.143 ----- 0.335 ----- 0.188 RESID 149 (E): 1.511 -0.382 ----- -0.275 ----- -0.657 RESID 150 (D): -1.351 0.543 ----- 1.721 ----- -0.245 RESID 151 (R): 0.546 -0.007 ----- 0.620 ----- 0.199 RESID 152 (Y): 1.304 -0.169 ----- 0.561 ----- 0.701 RESID 153 (Y): -2.404 0.021 ----- -0.200 ----- 0.217 RESID 154 (R): 1.350 -0.064 ----- 0.776 ----- -0.574 RESID 155 (E): -1.974 -0.144 ----- -0.320 ----- 0.503 RESID 156 (N): -2.950 0.365 ----- 0.823 ----- -0.706 RESID 157 (M): -0.524 -0.110 ----- 1.181 ----- 0.292 RESID 158 (Y): 1.053 -0.113 ----- 0.887 ----- 0.178 RESID 159 (R): -1.024 0.215 ----- -1.198 ----- 0.254 RESID 160 (Y): 4.788 -0.086 ----- 0.486 ----- 0.425 RESID 161 (P): ----- -0.069 ----- 0.959 ----- ----- RESID 162 (N): 0.814 -0.148 ----- -1.673 ----- 0.043 RESID 163 (Q): -6.798 0.315 ----- -1.747 ----- -0.534 RESID 164 (V): -1.125 0.655 ----- -2.131 ----- 0.791 RESID 165 (Y): -0.561 0.833 ----- -0.284 ----- -0.144 RESID 166 (Y): -5.380 -0.182 ----- -0.733 ----- 0.683 RESID 167 (R): 0.682 ----- ----- 1.999 ----- -0.299 RESID 168 (P): ----- 0.199 ----- 1.701 ----- ----- RESID 169 (V): 3.806 0.244 ----- 2.036 ----- 0.265 RESID 170 (D): ----- ----- ----- -1.050 ----- ----- RESID 171 (Q): -4.024 ----- ----- ----- ----- 0.154 RESID 174 (N): ----- ----- ----- -0.795 ----- ----- RESID 175 (Q): 0.808 -0.843 ----- -0.128 ----- 0.125 RESID 176 (N): -0.640 0.097 ----- 0.332 ----- 0.007 RESID 177 (N): -0.513 0.134 ----- 0.003 ----- 0.389 RESID 178 (F): 6.149 -0.647 ----- ----- ----- 0.562 RESID 179 (V): -0.027 0.202 ----- 1.833 ----- 1.162 RESID 180 (H): -2.729 0.169 ----- -0.058 ----- 0.299 RESID 181 (D): -0.458 0.217 ----- 0.423 ----- -0.771 RESID 182 (C): -1.475 0.417 ----- -3.689 ----- -0.017 RESID 183 (V): 5.909 -0.051 ----- 0.403 ----- 1.490 RESID 184 (N): -1.732 -0.114 ----- 0.134 ----- 0.229 RESID 185 (I): -1.399 0.115 ----- -1.943 ----- 0.113 RESID 186 (T): 0.735 -0.165 ----- 1.234 ----- 0.276 RESID 187 (V): -1.486 -0.110 ----- 0.987 ----- 0.566 RESID 188 (K): 1.255 -0.149 ----- 1.011 ----- -0.214 RESID 189 (Q): -1.163 -0.206 ----- -0.065 ----- 0.369 RESID 190 (H): -0.223 -0.006 ----- -0.089 ----- -0.333 RESID 191 (T): 2.825 -0.225 ----- 1.466 ----- 0.101 RESID 198 (G): -1.102 ----- ----- -0.661 ----- 0.072 RESID 199 (E): 0.762 0.067 ----- 1.684 ----- -0.240 RESID 200 (N): -3.811 -0.090 ----- -0.105 ----- 0.789 RESID 201 (F): 1.612 0.407 ----- 0.627 ----- -0.031 RESID 202 (T): 1.841 0.369 ----- -1.270 ----- 1.071 RESID 203 (E): -2.929 0.087 ----- 0.364 ----- 0.196 RESID 204 (T): 1.892 -0.306 ----- 0.849 ----- 0.108 RESID 205 (D): -3.267 0.298 ----- 1.269 ----- -0.302 RESID 206 (I): 1.266 -0.294 ----- 0.673 ----- -0.085 RESID 207 (K): -0.096 -0.035 ----- 0.144 ----- 0.229 RESID 208 (I): -0.295 -0.287 ----- 0.466 ----- 0.734 RESID 209 (M): -0.232 -0.332 ----- -0.177 ----- 0.072 RESID 210 (E): 0.221 -0.323 ----- 0.938 ----- 0.518 RESID 211 (R): -1.393 0.070 ----- 0.047 ----- -0.093 RESID 212 (V): -0.396 -0.206 ----- 1.091 ----- 0.294 RESID 213 (V): -0.479 -0.097 ----- 0.178 ----- 0.568 RESID 214 (E): 3.654 -0.448 ----- 2.277 ----- 0.443 RESID 215 (Q): -4.487 -0.132 ----- 0.498 ----- -1.115 RESID 216 (M): 3.228 -0.396 ----- 1.507 ----- -0.418 RESID 217 (C): 0.182 0.010 ----- -2.369 ----- 1.700 RESID 218 (I): 3.983 -0.406 ----- 2.812 ----- 0.718 RESID 219 (T): 3.492 -0.076 ----- 1.097 ----- 0.323 RESID 220 (Q): 3.580 -0.425 ----- 0.428 ----- 1.095 RESID 221 (Y): -2.303 -1.308 ----- 0.646 ----- 0.140 RESID 222 (Q): 3.336 0.143 ----- 0.550 ----- 0.091 RESID 223 (R): -0.890 -0.314 ----- 0.853 ----- 0.544 RESID 224 (E): -1.674 -0.001 ----- -1.141 ----- 0.067 RESID 225 (S): -0.520 -0.058 ----- -0.596 ----- -0.301 RESID 226 (Q): -1.502 0.037 ----- -0.975 ----- 0.147 RESID 227 (A): 0.050 -0.002 ----- -0.579 ----- 0.107 RESID 228 (Y): -2.306 0.119 ----- -1.600 ----- -0.618 RESID 229 (Y): 3.106 0.248 ----- -1.779 ----- -0.100 RESID 230 (Q): 3.685 0.184 ----- -0.647 ----- -0.070 RESID 231 (R): 2.991 -0.429 ----- 1.931 ----- 0.185 RESID 232 (G): 1.347 ----- ----- 0.771 ----- ----- RESID 233 (A): -2.228 -0.115 ----- 0.480 ----- -0.393 DATA CS_STAT_INFO N RMS: 2.585 ppm Count: 125 Average Difference: -0.145 +/- 2.591 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 141 Average Difference: 0.087 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 131 Average Difference: -0.172 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 125 Average Difference: -0.127 +/- 0.508 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 109.906 0.684 RESID 93 (G): CA 45.090 45.090 44.317 0.773 RESID 93 (G): H 8.400 8.400 8.455 -0.055 RESID 94 (L): N 121.830 121.830 122.819 -0.989 RESID 94 (L): HA 4.350 4.350 5.097 -0.747 RESID 94 (L): CA 54.930 54.930 53.513 1.417 RESID 94 (L): H 8.090 8.090 8.325 -0.235 RESID 95 (V): N 123.650 123.650 121.835 1.815 RESID 95 (V): HA 4.390 4.390 4.349 0.041 RESID 95 (V): CA 59.790 59.790 61.341 -1.551 RESID 95 (V): H 8.190 8.190 8.570 -0.380 RESID 96 (P): HA 4.400 4.400 4.593 -0.193 RESID 96 (P): CA 63.090 63.090 62.382 0.708 RESID 97 (R): N 122.070 122.070 121.926 0.144 RESID 97 (R): HA 4.300 4.300 4.540 -0.240 RESID 97 (R): CA 56.330 56.330 55.787 0.543 RESID 97 (R): H 8.480 8.480 8.586 -0.106 RESID 98 (G): N 110.220 110.220 113.263 -3.043 RESID 98 (G): CA 45.110 45.110 44.610 0.500 RESID 98 (G): H 8.450 8.450 8.752 -0.302 RESID 99 (S): N 115.430 115.430 118.784 -3.354 RESID 99 (S): HA 4.410 4.410 4.473 -0.063 RESID 99 (S): CA 58.260 58.260 57.367 0.893 RESID 99 (S): H 8.210 8.210 7.955 0.255 RESID 100 (H): N 120.530 120.530 123.913 -3.383 RESID 100 (H): HA 4.710 4.710 4.515 0.195 RESID 100 (H): CA 55.450 55.450 56.025 -0.575 RESID 100 (H): H 8.580 8.580 8.280 0.300 RESID 101 (M): N 121.880 121.880 127.334 -5.454 RESID 101 (M): HA 4.470 4.470 4.653 -0.183 RESID 101 (M): CA 55.420 55.420 55.257 0.163 RESID 101 (M): H 8.360 8.360 8.198 0.162 RESID 102 (S): N 117.310 117.310 120.340 -3.030 RESID 102 (S): HA 4.440 4.440 4.689 -0.249 RESID 102 (S): CA 58.130 58.130 57.402 0.728 RESID 102 (S): H 8.420 8.420 8.392 0.028 RESID 103 (N): N 121.190 121.190 119.046 2.144 RESID 103 (N): HA 4.720 4.720 4.948 -0.228 RESID 103 (N): CA 52.960 52.960 52.752 0.208 RESID 103 (N): H 8.460 8.460 8.593 -0.133 RESID 104 (K): N 122.860 122.860 120.889 1.971 RESID 104 (K): HA 4.590 4.590 4.716 -0.126 RESID 104 (K): CA 54.130 54.130 54.286 -0.156 RESID 104 (K): H 8.270 8.270 8.294 -0.024 RESID 105 (P): HA 4.450 4.450 4.447 0.003 RESID 105 (P): CA 63.070 63.070 62.901 0.169 RESID 106 (S): N 117.030 117.030 119.545 -2.515 RESID 106 (S): HA 4.430 4.430 4.591 -0.161 RESID 106 (S): CA 58.040 58.040 58.478 -0.438 RESID 106 (S): H 8.460 8.460 8.594 -0.134 RESID 107 (K): N 124.250 124.250 121.456 2.794 RESID 107 (K): HA 4.620 4.620 4.692 -0.072 RESID 107 (K): CA 54.150 54.150 54.080 0.071 RESID 107 (K): H 8.350 8.350 7.685 0.665 RESID 108 (P): HA 4.410 4.410 4.388 0.022 RESID 108 (P): CA 63.010 63.010 62.795 0.215 RESID 109 (K): N 122.100 122.100 122.405 -0.305 RESID 109 (K): HA 4.330 4.330 4.291 0.039 RESID 109 (K): CA 56.320 56.320 56.329 -0.009 RESID 109 (K): H 8.520 8.520 8.432 0.088 RESID 110 (T): N 115.400 115.400 116.363 -0.963 RESID 110 (T): HA 4.320 4.320 4.333 -0.013 RESID 110 (T): CA 61.600 61.600 62.278 -0.678 RESID 110 (T): H 8.140 8.140 8.174 -0.033 RESID 111 (N): N 121.410 121.410 120.677 0.733 RESID 111 (N): HA 4.720 4.720 5.006 -0.286 RESID 111 (N): CA 53.030 53.030 52.623 0.407 RESID 111 (N): H 8.540 8.540 8.385 0.155 RESID 112 (M): N 121.350 121.350 121.165 0.185 RESID 112 (M): HA 4.430 4.430 4.651 -0.221 RESID 112 (M): CA 55.380 55.380 55.172 0.208 RESID 112 (M): H 8.350 8.350 8.485 -0.135 RESID 113 (K): N 122.440 122.440 123.400 -0.960 RESID 113 (K): HA 4.240 4.240 4.323 -0.083 RESID 113 (K): CA 56.310 56.310 56.971 -0.661 RESID 113 (K): H 8.300 8.300 8.645 -0.345 RESID 114 (H): N 120.690 120.690 116.621 4.069 RESID 114 (H): HA 4.680 4.680 4.733 -0.053 RESID 114 (H): CA 55.240 55.240 55.212 0.028 RESID 114 (H): H 8.500 8.500 8.488 0.012 RESID 115 (V): N 122.760 122.760 119.983 2.777 RESID 115 (V): HA 4.080 4.080 4.221 -0.141 RESID 115 (V): CA 61.950 61.950 62.113 -0.163 RESID 115 (V): H 8.180 8.180 8.460 -0.280 RESID 116 (A): N 128.280 128.280 127.740 0.540 RESID 116 (A): HA 4.290 4.290 4.594 -0.304 RESID 116 (A): CA 52.530 52.530 51.993 0.537 RESID 116 (A): H 8.460 8.460 8.322 0.138 RESID 117 (G): N 108.690 108.690 108.479 0.211 RESID 117 (G): CA 45.040 45.040 45.777 -0.737 RESID 117 (G): H 8.370 8.370 9.974 -1.604 RESID 118 (A): N 123.840 123.840 123.122 0.718 RESID 118 (A): HA 4.280 4.280 5.329 -1.049 RESID 118 (A): CA 52.410 52.410 52.283 0.127 RESID 118 (A): H 8.140 8.140 10.237 -2.097 RESID 119 (A): N 123.300 123.300 125.261 -1.961 RESID 119 (A): HA 4.260 4.260 4.520 -0.260 RESID 119 (A): CA 52.320 52.320 52.110 0.210 RESID 119 (A): H 8.290 8.290 8.379 -0.089 RESID 120 (A): N 123.370 123.370 124.540 -1.170 RESID 120 (A): HA 4.250 4.250 4.925 -0.675 RESID 120 (A): CA 52.290 52.290 52.042 0.248 RESID 120 (A): H 8.210 8.210 8.449 -0.239 RESID 121 (A): N 123.340 123.340 123.205 0.135 RESID 121 (A): HA 4.280 4.280 4.684 -0.404 RESID 121 (A): CA 52.600 52.600 51.920 0.680 RESID 121 (A): H 8.240 8.240 8.358 -0.118 RESID 122 (G): N 107.920 107.920 107.504 0.416 RESID 122 (G): CA 45.040 45.040 45.459 -0.419 RESID 122 (G): H 8.270 8.270 10.687 -2.417 RESID 123 (A): N 123.510 123.510 126.483 -2.973 RESID 123 (A): HA 4.340 4.340 4.435 -0.095 RESID 123 (A): CA 52.230 52.230 51.774 0.456 RESID 123 (A): H 8.060 8.060 7.987 0.073 RESID 124 (V): N 119.700 119.700 122.593 -2.893 RESID 124 (V): HA 4.100 4.100 4.396 -0.296 RESID 124 (V): CA 62.240 62.240 61.023 1.217 RESID 124 (V): H 8.130 8.130 8.252 -0.122 RESID 125 (V): N 124.750 124.750 125.350 -0.600 RESID 125 (V): HA 4.080 4.080 3.996 0.084 RESID 125 (V): CA 62.520 62.520 63.299 -0.779 RESID 125 (V): H 8.260 8.260 8.290 -0.030 RESID 126 (G): N 113.270 113.270 112.572 0.698 RESID 126 (G): CA 45.240 45.240 45.269 -0.029 RESID 126 (G): H 8.550 8.550 8.558 -0.008 RESID 127 (G): N 108.440 108.440 108.951 -0.511 RESID 127 (G): CA 45.260 45.260 45.174 0.086 RESID 127 (G): H 8.260 8.260 8.249 0.011 RESID 128 (L): N 121.690 121.690 116.954 4.736 RESID 128 (L): HA 4.350 4.350 4.538 -0.188 RESID 128 (L): CA 54.850 54.850 54.902 -0.052 RESID 128 (L): H 8.200 8.200 8.235 -0.035 RESID 129 (G): N 109.760 109.760 108.252 1.508 RESID 129 (G): CA 46.130 46.130 45.612 0.518 RESID 129 (G): H 8.510 8.510 8.347 0.163 RESID 130 (G): N 109.030 109.030 106.685 2.345 RESID 130 (G): CA 45.090 45.090 44.700 0.390 RESID 130 (G): H 8.330 8.330 7.833 0.497 RESID 131 (Y): N 117.720 117.720 119.313 -1.593 RESID 131 (Y): HA 4.450 4.450 4.278 0.172 RESID 131 (Y): CA 58.020 58.020 57.318 0.702 RESID 131 (Y): H 7.750 7.750 7.244 0.506 RESID 132 (M): N 121.170 121.170 121.339 -0.169 RESID 132 (M): HA 4.520 4.520 4.575 -0.055 RESID 132 (M): CA 53.620 53.620 54.443 -0.823 RESID 132 (M): H 9.070 9.070 8.534 0.536 RESID 133 (L): N 121.230 121.230 128.453 -7.223 RESID 133 (L): HA 4.500 4.500 4.712 -0.212 RESID 133 (L): CA 53.250 53.250 53.401 -0.151 RESID 133 (L): H 8.060 8.060 8.605 -0.545 RESID 134 (G): N 114.860 114.860 113.950 0.910 RESID 134 (G): CA 44.810 44.810 45.481 -0.671 RESID 134 (G): H 9.350 9.350 8.823 0.527 RESID 135 (S): N 113.130 113.130 114.724 -1.594 RESID 135 (S): HA 4.440 4.440 4.544 -0.104 RESID 135 (S): CA 58.390 58.390 57.955 0.435 RESID 135 (S): H 8.290 8.290 8.564 -0.274 RESID 136 (V): N 121.920 121.920 120.703 1.217 RESID 136 (V): HA 4.040 4.040 4.388 -0.348 RESID 136 (V): CA 64.070 64.070 62.592 1.478 RESID 136 (V): H 8.460 8.460 7.873 0.587 RESID 137 (M): N 126.160 126.160 123.384 2.776 RESID 137 (M): HA 4.780 4.780 4.821 -0.041 RESID 137 (M): CA 53.730 53.730 55.882 -2.152 RESID 137 (M): H 8.860 8.860 8.485 0.375 RESID 138 (S): N 116.210 116.210 118.687 -2.477 RESID 138 (S): HA 4.310 4.310 4.717 -0.407 RESID 138 (S): CA 58.660 58.660 58.105 0.555 RESID 138 (S): H 8.400 8.400 8.586 -0.186 RESID 139 (R): N 126.130 126.130 123.705 2.425 RESID 139 (R): HA 4.400 4.400 4.439 -0.039 RESID 139 (R): CA 54.970 54.970 55.251 -0.281 RESID 139 (R): H 8.620 8.620 8.030 0.590 RESID 140 (P): HA 4.360 4.360 4.596 -0.236 RESID 140 (P): CA 62.440 62.440 62.641 -0.201 RESID 141 (L): N 125.170 125.170 120.279 4.891 RESID 141 (L): HA 4.550 4.550 4.529 0.021 RESID 141 (L): CA 54.310 54.310 55.770 -1.460 RESID 141 (L): H 8.680 8.680 8.063 0.617 RESID 142 (I): N 122.270 122.270 116.535 5.735 RESID 142 (I): HA 3.920 3.920 4.108 -0.188 RESID 142 (I): CA 59.500 59.500 59.915 -0.415 RESID 142 (I): H 6.950 6.950 7.295 -0.345 RESID 143 (H): N 121.930 121.930 127.348 -5.418 RESID 143 (H): HA 4.920 4.920 4.780 0.140 RESID 143 (H): CA 54.050 54.050 54.990 -0.940 RESID 143 (H): H 8.300 8.300 8.463 -0.163 RESID 144 (F): N 125.280 125.280 125.934 -0.654 RESID 144 (F): HA 4.200 4.200 4.373 -0.173 RESID 144 (F): CA 59.880 59.880 58.638 1.242 RESID 144 (F): H 10.290 10.290 8.623 1.667 RESID 145 (G): N 108.730 108.730 106.338 2.392 RESID 145 (G): CA 45.640 45.640 44.959 0.681 RESID 145 (G): H 9.010 9.010 8.368 0.642 RESID 146 (N): N 114.440 114.440 119.209 -4.769 RESID 146 (N): HA 4.840 4.840 4.894 -0.054 RESID 146 (N): CA 52.550 52.550 52.382 0.168 RESID 146 (N): H 7.260 7.260 8.064 -0.804 RESID 147 (D): N 123.420 123.420 119.801 3.619 RESID 147 (D): HA 4.410 4.410 4.534 -0.124 RESID 147 (D): CA 57.780 57.780 56.235 1.545 RESID 147 (D): H 8.960 8.960 8.596 0.364 RESID 148 (Y): N 120.140 120.140 122.475 -2.335 RESID 148 (Y): HA 4.200 4.200 4.315 -0.115 RESID 148 (Y): CA 61.690 61.690 61.233 0.457 RESID 148 (Y): H 8.370 8.370 8.170 0.200 RESID 149 (E): N 119.660 119.660 118.099 1.561 RESID 149 (E): HA 3.530 3.530 3.869 -0.339 RESID 149 (E): CA 59.790 59.790 59.505 0.285 RESID 149 (E): H 8.310 8.310 8.937 -0.627 RESID 150 (D): N 118.270 118.270 119.571 -1.301 RESID 150 (D): HA 4.680 4.680 4.307 0.373 RESID 150 (D): CA 58.530 58.530 56.797 1.733 RESID 150 (D): H 7.990 7.990 8.051 -0.061 RESID 151 (R): N 120.120 120.120 120.401 -0.281 RESID 151 (R): HA 3.980 3.980 3.962 0.018 RESID 151 (R): CA 59.400 59.400 58.537 0.863 RESID 151 (R): H 8.080 8.080 8.158 -0.078 RESID 152 (Y): N 121.190 121.190 119.604 1.586 RESID 152 (Y): HA 3.840 3.840 3.913 -0.073 RESID 152 (Y): CA 61.980 61.980 62.076 -0.096 RESID 152 (Y): H 8.440 8.440 8.265 0.175 RESID 153 (Y): N 119.240 119.240 121.008 -1.768 RESID 153 (Y): HA 4.270 4.270 4.225 0.045 RESID 153 (Y): CA 61.330 61.330 61.590 -0.259 RESID 153 (Y): H 8.800 8.800 7.623 1.177 RESID 154 (R): N 116.780 116.780 115.604 1.176 RESID 154 (R): HA 3.670 3.670 3.735 -0.065 RESID 154 (R): CA 59.750 59.750 58.453 1.296 RESID 154 (R): H 7.650 7.650 7.837 -0.187 RESID 155 (E): N 115.760 115.760 118.234 -2.474 RESID 155 (E): HA 4.080 4.080 4.050 0.030 RESID 155 (E): CA 58.060 58.060 58.536 -0.476 RESID 155 (E): H 8.000 8.000 7.796 0.204 RESID 156 (N): N 115.180 115.180 117.515 -2.335 RESID 156 (N): HA 4.610 4.610 4.799 -0.189 RESID 156 (N): CA 54.340 54.340 53.764 0.576 RESID 156 (N): H 7.550 7.550 8.303 -0.753 RESID 157 (M): N 119.090 119.090 120.008 -0.918 RESID 157 (M): HA 3.640 3.640 3.541 0.099 RESID 157 (M): CA 59.900 59.900 58.549 1.351 RESID 157 (M): H 7.550 7.550 7.276 0.274 RESID 158 (Y): N 114.330 114.330 118.038 -3.708 RESID 158 (Y): HA 4.190 4.190 4.411 -0.221 RESID 158 (Y): CA 59.150 59.150 57.696 1.454 RESID 158 (Y): H 7.580 7.580 7.864 -0.284 RESID 159 (R): N 118.600 118.600 118.981 -0.381 RESID 159 (R): HA 4.050 4.050 3.780 0.270 RESID 159 (R): CA 56.310 56.310 57.184 -0.873 RESID 159 (R): H 7.540 7.540 7.840 -0.300 RESID 160 (Y): N 119.820 119.820 116.256 3.564 RESID 160 (Y): HA 4.930 4.930 4.976 -0.046 RESID 160 (Y): CA 54.140 54.140 53.346 0.794 RESID 160 (Y): H 7.400 7.400 6.903 0.497 RESID 161 (P): HA 4.460 4.460 4.570 -0.110 RESID 161 (P): CA 63.580 63.580 62.678 0.902 RESID 162 (N): N 115.480 115.480 114.797 0.683 RESID 162 (N): HA 4.670 4.670 4.777 -0.107 RESID 162 (N): CA 51.570 51.570 53.196 -1.626 RESID 162 (N): H 8.500 8.500 8.488 0.012 RESID 163 (Q): N 112.870 112.870 119.907 -7.037 RESID 163 (Q): HA 4.530 4.530 4.305 0.225 RESID 163 (Q): CA 54.240 54.240 55.972 -1.732 RESID 163 (Q): H 7.300 7.300 8.042 -0.742 RESID 164 (V): N 112.970 112.970 118.963 -5.993 RESID 164 (V): HA 4.920 4.920 4.188 0.732 RESID 164 (V): CA 58.770 58.770 61.272 -2.502 RESID 164 (V): H 8.610 8.610 7.968 0.642 RESID 165 (Y): N 121.190 121.190 125.211 -4.021 RESID 165 (Y): HA 5.570 5.570 5.012 0.558 RESID 165 (Y): CA 57.040 57.040 56.867 0.173 RESID 165 (Y): H 8.430 8.430 8.773 -0.343 RESID 166 (Y): N 111.090 111.090 118.873 -7.783 RESID 166 (Y): HA 4.810 4.810 5.163 -0.353 RESID 166 (Y): CA 55.940 55.940 55.745 0.195 RESID 166 (Y): H 8.550 8.550 7.955 0.595 RESID 167 (R): N 121.560 121.560 119.608 1.952 RESID 167 (R): CA 54.440 54.440 52.867 1.573 RESID 167 (R): H 8.450 8.450 8.617 -0.167 RESID 168 (P): HA 4.560 4.560 4.517 0.043 RESID 168 (P): CA 63.550 63.550 62.238 1.312 RESID 169 (V): N 119.190 119.190 118.880 0.310 RESID 169 (V): HA 4.220 4.220 3.771 0.449 RESID 169 (V): CA 63.520 63.520 62.737 0.783 RESID 169 (V): H 8.580 8.580 7.949 0.631 RESID 170 (D): CA 54.400 54.400 53.373 1.027 RESID 171 (Q): N 115.590 115.590 118.370 -2.780 RESID 171 (Q): H 8.220 8.220 8.133 0.087 RESID 174 (N): CA 52.380 52.380 51.709 0.671 RESID 175 (Q): N 119.820 119.820 119.388 0.432 RESID 175 (Q): HA 2.980 2.980 3.788 -0.808 RESID 175 (Q): CA 59.070 59.070 58.944 0.126 RESID 175 (Q): H 8.620 8.620 8.473 0.146 RESID 176 (N): N 117.320 117.320 118.704 -1.384 RESID 176 (N): HA 4.230 4.230 4.145 0.085 RESID 176 (N): CA 56.490 56.490 56.206 0.284 RESID 176 (N): H 8.400 8.400 8.408 -0.008 RESID 177 (N): N 118.470 118.470 118.534 -0.064 RESID 177 (N): HA 4.560 4.560 4.434 0.126 RESID 177 (N): CA 56.160 56.160 56.306 -0.146 RESID 177 (N): H 8.590 8.590 7.750 0.840 RESID 178 (F): N 121.170 121.170 113.826 7.344 RESID 178 (F): HA 4.210 4.210 4.872 -0.662 RESID 178 (F): H 8.410 8.410 7.661 0.749 RESID 179 (V): N 120.330 120.330 121.023 -0.693 RESID 179 (V): HA 3.430 3.430 3.165 0.265 RESID 179 (V): CA 67.690 67.690 67.546 0.145 RESID 179 (V): H 8.900 8.900 7.548 1.352 RESID 180 (H): N 116.640 116.640 119.167 -2.527 RESID 180 (H): HA 4.310 4.310 4.056 0.254 RESID 180 (H): CA 59.330 59.330 59.894 -0.564 RESID 180 (H): H 8.370 8.370 8.066 0.304 RESID 181 (D): N 118.490 118.490 118.636 -0.146 RESID 181 (D): HA 4.550 4.550 4.358 0.192 RESID 181 (D): CA 57.170 57.170 55.795 1.375 RESID 181 (D): H 7.480 7.480 7.807 -0.327 RESID 182 (C): N 119.320 119.320 120.899 -1.579 RESID 182 (C): HA 4.680 4.680 4.218 0.462 RESID 182 (C): CA 58.460 58.460 62.248 -3.788 RESID 182 (C): H 8.080 8.080 8.065 0.015 RESID 183 (V): N 124.480 124.480 118.750 5.730 RESID 183 (V): HA 3.650 3.650 3.638 0.012 RESID 183 (V): CA 66.410 66.410 65.850 0.560 RESID 183 (V): H 9.170 9.170 7.683 1.487 RESID 184 (N): N 116.530 116.530 118.862 -2.332 RESID 184 (N): HA 4.280 4.280 4.330 -0.050 RESID 184 (N): CA 56.650 56.650 56.457 0.193 RESID 184 (N): H 7.640 7.640 7.376 0.264 RESID 185 (I): N 117.850 117.850 119.162 -1.312 RESID 185 (I): HA 3.710 3.710 3.555 0.155 RESID 185 (I): CA 62.260 62.260 65.555 -3.295 RESID 185 (I): H 8.630 8.630 8.414 0.216 RESID 186 (T): N 117.980 117.980 116.469 1.511 RESID 186 (T): HA 4.020 4.020 3.925 0.095 RESID 186 (T): CA 68.820 68.820 66.774 2.046 RESID 186 (T): H 8.110 8.110 7.388 0.722 RESID 187 (V): N 120.320 120.320 121.194 -0.874 RESID 187 (V): HA 3.580 3.580 3.665 -0.085 RESID 187 (V): CA 67.780 67.780 66.770 1.010 RESID 187 (V): H 8.700 8.700 8.527 0.173 RESID 188 (K): N 120.350 120.350 119.925 0.425 RESID 188 (K): HA 4.010 4.010 4.119 -0.109 RESID 188 (K): CA 59.670 59.670 58.987 0.683 RESID 188 (K): H 7.790 7.790 7.785 0.005 RESID 189 (Q): N 115.390 115.390 115.423 -0.033 RESID 189 (Q): HA 3.990 3.990 4.300 -0.310 RESID 189 (Q): CA 57.150 57.150 57.238 -0.088 RESID 189 (Q): H 8.140 8.140 7.689 0.451 RESID 190 (H): N 116.800 116.800 115.588 1.212 RESID 190 (H): HA 4.560 4.560 4.699 -0.139 RESID 190 (H): CA 58.100 58.100 57.642 0.458 RESID 190 (H): H 7.800 7.800 8.311 -0.511 RESID 191 (T): N 110.420 110.420 109.820 0.600 RESID 191 (T): HA 4.360 4.360 4.391 -0.031 RESID 191 (T): CA 62.960 62.960 62.008 0.952 RESID 191 (T): H 7.910 7.910 8.038 -0.128 RESID 198 (G): N 108.970 108.970 108.198 0.772 RESID 198 (G): CA 45.600 45.600 45.974 -0.374 RESID 198 (G): H 8.150 8.150 8.301 -0.151 RESID 199 (E): N 119.480 119.480 117.349 2.131 RESID 199 (E): HA 4.210 4.210 4.341 -0.131 RESID 199 (E): CA 56.320 56.320 55.305 1.015 RESID 199 (E): H 8.000 8.000 7.887 0.113 RESID 200 (N): N 118.430 118.430 119.336 -0.906 RESID 200 (N): HA 4.580 4.580 4.575 0.005 RESID 200 (N): CA 53.260 53.260 52.282 0.978 RESID 200 (N): H 8.410 8.410 8.065 0.345 RESID 201 (F): N 120.550 120.550 115.526 5.024 RESID 201 (F): HA 5.160 5.160 4.791 0.369 RESID 201 (F): CA 57.010 57.010 56.926 0.084 RESID 201 (F): H 8.270 8.270 8.221 0.049 RESID 202 (T): N 115.550 115.550 114.478 1.072 RESID 202 (T): HA 4.640 4.640 4.712 -0.072 RESID 202 (T): CA 60.420 60.420 60.040 0.380 RESID 202 (T): H 9.650 9.650 8.658 0.992 RESID 203 (E): N 119.810 119.810 122.026 -2.216 RESID 203 (E): HA 4.030 4.030 4.003 0.027 RESID 203 (E): CA 60.000 60.000 59.895 0.105 RESID 203 (E): H 9.090 9.090 8.899 0.191 RESID 204 (T): N 116.250 116.250 114.018 2.232 RESID 204 (T): HA 3.780 3.780 4.132 -0.352 RESID 204 (T): CA 66.760 66.760 65.069 1.691 RESID 204 (T): H 7.940 7.940 7.691 0.249 RESID 205 (D): N 119.350 119.350 123.023 -3.673 RESID 205 (D): HA 4.530 4.530 4.545 -0.015 RESID 205 (D): CA 58.190 58.190 57.112 1.078 RESID 205 (D): H 7.530 7.530 7.658 -0.128 RESID 206 (I): N 118.970 118.970 118.769 0.201 RESID 206 (I): HA 3.440 3.440 3.734 -0.294 RESID 206 (I): CA 64.700 64.700 63.916 0.784 RESID 206 (I): H 8.090 8.090 8.281 -0.191 RESID 207 (K): N 119.450 119.450 119.614 -0.164 RESID 207 (K): HA 4.040 4.040 4.040 -0.000 RESID 207 (K): CA 59.270 59.270 59.526 -0.256 RESID 207 (K): H 7.730 7.730 7.468 0.262 RESID 208 (I): N 119.710 119.710 119.727 -0.017 RESID 208 (I): HA 3.590 3.590 3.931 -0.341 RESID 208 (I): CA 65.150 65.150 64.874 0.276 RESID 208 (I): H 7.950 7.950 7.325 0.625 RESID 209 (M): N 119.250 119.250 119.506 -0.256 RESID 209 (M): HA 3.450 3.450 3.993 -0.543 RESID 209 (M): CA 60.010 60.010 58.326 1.684 RESID 209 (M): H 8.860 8.860 8.603 0.257 RESID 210 (E): N 117.310 117.310 117.867 -0.557 RESID 210 (E): HA 3.610 3.610 4.118 -0.508 RESID 210 (E): CA 60.730 60.730 59.492 1.238 RESID 210 (E): H 8.530 8.530 8.334 0.196 RESID 211 (R): N 117.840 117.840 119.721 -1.881 RESID 211 (R): HA 4.150 4.150 4.105 0.045 RESID 211 (R): CA 58.550 58.550 58.421 0.129 RESID 211 (R): H 7.190 7.190 7.483 -0.293 RESID 212 (V): N 120.270 120.270 120.403 -0.133 RESID 212 (V): HA 3.470 3.470 3.663 -0.193 RESID 212 (V): CA 66.320 66.320 66.050 0.270 RESID 212 (V): H 8.290 8.290 8.425 -0.135 RESID 213 (V): N 119.290 119.290 118.698 0.592 RESID 213 (V): HA 3.620 3.620 3.761 -0.141 RESID 213 (V): CA 66.230 66.230 65.763 0.467 RESID 213 (V): H 9.090 9.090 7.458 1.632 RESID 214 (E): N 121.240 121.240 119.617 1.623 RESID 214 (E): HA 3.540 3.540 3.907 -0.367 RESID 214 (E): CA 61.010 61.010 59.816 1.194 RESID 214 (E): H 8.060 8.060 7.462 0.598 RESID 215 (Q): N 114.670 114.670 118.000 -3.330 RESID 215 (Q): HA 3.940 3.940 3.967 -0.027 RESID 215 (Q): CA 58.590 58.590 58.764 -0.173 RESID 215 (Q): H 7.110 7.110 8.572 -1.462 RESID 216 (M): N 119.420 119.420 115.399 4.021 RESID 216 (M): HA 4.120 4.120 4.276 -0.156 RESID 216 (M): CA 59.800 59.800 58.618 1.182 RESID 216 (M): H 7.930 7.930 7.913 0.017 RESID 217 (C): N 119.180 119.180 119.279 -0.099 RESID 217 (C): HA 4.360 4.360 4.314 0.046 RESID 217 (C): CA 59.830 59.830 62.493 -2.663 RESID 217 (C): H 9.290 9.290 7.311 1.979 RESID 218 (I): N 123.830 123.830 120.153 3.677 RESID 218 (I): HA 3.480 3.480 3.842 -0.362 RESID 218 (I): CA 66.760 66.760 64.489 2.271 RESID 218 (I): H 8.290 8.290 8.337 -0.047 RESID 219 (T): N 118.510 118.510 115.063 3.447 RESID 219 (T): HA 3.880 3.880 3.875 0.005 RESID 219 (T): CA 67.270 67.270 66.213 1.057 RESID 219 (T): H 8.040 8.040 8.377 -0.337 RESID 220 (Q): N 122.470 122.470 119.074 3.396 RESID 220 (Q): HA 3.620 3.620 4.022 -0.402 RESID 220 (Q): CA 58.570 58.570 57.896 0.674 RESID 220 (Q): H 8.800 8.800 7.861 0.939 RESID 221 (Y): N 120.710 120.710 121.964 -1.254 RESID 221 (Y): HA 2.880 2.880 4.226 -1.346 RESID 221 (Y): CA 62.150 62.150 61.832 0.318 RESID 221 (Y): H 8.580 8.580 8.518 0.062 RESID 222 (Q): N 119.940 119.940 117.281 2.659 RESID 222 (Q): HA 3.700 3.700 3.721 -0.021 RESID 222 (Q): CA 59.080 59.080 59.521 -0.441 RESID 222 (Q): H 8.190 8.190 8.381 -0.191 RESID 223 (R): N 119.010 119.010 120.027 -1.017 RESID 223 (R): HA 3.950 3.950 4.315 -0.365 RESID 223 (R): CA 59.290 59.290 58.404 0.887 RESID 223 (R): H 8.040 8.040 7.479 0.561 RESID 224 (E): N 117.730 117.730 118.915 -1.185 RESID 224 (E): HA 4.000 4.000 3.978 0.022 RESID 224 (E): CA 57.720 57.720 59.093 -1.373 RESID 224 (E): H 8.300 8.300 8.516 -0.216 RESID 225 (S): N 115.010 115.010 115.293 -0.283 RESID 225 (S): HA 3.940 3.940 3.950 -0.010 RESID 225 (S): CA 61.080 61.080 61.461 -0.381 RESID 225 (S): H 8.300 8.300 8.418 -0.118 RESID 226 (Q): N 120.360 120.360 122.471 -2.111 RESID 226 (Q): HA 4.120 4.120 4.063 0.057 RESID 226 (Q): CA 57.900 57.900 58.933 -1.033 RESID 226 (Q): H 7.610 7.610 7.579 0.031 RESID 227 (A): N 120.990 120.990 121.244 -0.254 RESID 227 (A): HA 4.140 4.140 4.189 -0.049 RESID 227 (A): CA 53.870 53.870 54.223 -0.353 RESID 227 (A): H 7.590 7.590 7.698 -0.108 RESID 228 (Y): N 118.640 118.640 119.376 -0.736 RESID 228 (Y): HA 4.210 4.210 4.079 0.131 RESID 228 (Y): CA 59.880 59.880 61.108 -1.228 RESID 228 (Y): H 7.910 7.910 8.039 -0.129 RESID 229 (Y): N 118.590 118.590 115.616 2.974 RESID 229 (Y): HA 4.340 4.340 3.962 0.378 RESID 229 (Y): CA 59.080 59.080 60.624 -1.544 RESID 229 (Y): H 7.860 7.860 7.829 0.031 RESID 230 (Q): N 119.830 119.830 115.522 4.308 RESID 230 (Q): HA 4.210 4.210 3.960 0.250 RESID 230 (Q): CA 56.230 56.230 56.666 -0.436 RESID 230 (Q): H 7.910 7.910 7.822 0.088 RESID 231 (R): N 120.870 120.870 119.930 0.940 RESID 231 (R): HA 4.220 4.220 4.291 -0.071 RESID 231 (R): CA 56.720 56.720 56.726 -0.006 RESID 231 (R): H 7.970 7.970 8.305 -0.335 RESID 232 (G): N 109.490 109.490 107.824 1.666 RESID 232 (G): CA 45.090 45.090 44.721 0.369 RESID 233 (A): N 124.100 124.100 127.177 -3.077 RESID 233 (A): HA 4.340 4.340 4.804 -0.464 RESID 233 (A): CA 52.330 52.330 51.477 0.853 RESID 233 (A): H 8.070 8.070 8.212 -0.142 N HA C CA CB H RESID 94 (L): -0.989 -0.747 ----- 1.417 ----- -0.235 RESID 95 (V): 1.815 0.041 ----- -1.551 ----- -0.380 RESID 96 (P): ----- -0.193 ----- 0.708 ----- ----- RESID 97 (R): 0.144 -0.240 ----- 0.543 ----- -0.106 RESID 98 (G): -3.043 ----- ----- 0.500 ----- -0.302 RESID 99 (S): -3.354 -0.063 ----- 0.893 ----- 0.255 RESID 100 (H): -3.383 0.195 ----- -0.575 ----- 0.300 RESID 101 (M): -5.454 -0.183 ----- 0.163 ----- 0.162 RESID 102 (S): -3.030 -0.249 ----- 0.728 ----- 0.028 RESID 103 (N): 2.144 -0.228 ----- 0.208 ----- -0.133 RESID 104 (K): 1.971 -0.126 ----- -0.156 ----- -0.024 RESID 105 (P): ----- 0.003 ----- 0.169 ----- ----- RESID 106 (S): -2.515 -0.161 ----- -0.438 ----- -0.134 RESID 107 (K): 2.794 -0.072 ----- 0.071 ----- 0.665 RESID 108 (P): ----- 0.022 ----- 0.215 ----- ----- RESID 109 (K): -0.305 0.039 ----- -0.009 ----- 0.088 RESID 110 (T): -0.963 -0.013 ----- -0.678 ----- -0.033 RESID 111 (N): 0.733 -0.286 ----- 0.407 ----- 0.155 RESID 112 (M): 0.185 -0.221 ----- 0.208 ----- -0.135 RESID 113 (K): -0.960 -0.083 ----- -0.661 ----- -0.345 RESID 114 (H): 4.069 -0.053 ----- 0.028 ----- 0.012 RESID 115 (V): 2.777 -0.141 ----- -0.163 ----- -0.280 RESID 116 (A): 0.540 -0.304 ----- 0.537 ----- 0.138 RESID 117 (G): 0.211 ----- ----- -0.737 ----- -1.604 RESID 118 (A): 0.718 -1.049 ----- 0.127 ----- -2.097 RESID 119 (A): -1.961 -0.260 ----- 0.210 ----- -0.089 RESID 120 (A): -1.170 -0.675 ----- 0.248 ----- -0.239 RESID 121 (A): 0.135 -0.404 ----- 0.680 ----- -0.118 RESID 122 (G): 0.416 ----- ----- -0.419 ----- -2.417 RESID 123 (A): -2.973 -0.095 ----- 0.456 ----- 0.073 RESID 124 (V): -2.893 -0.296 ----- 1.217 ----- -0.122 RESID 125 (V): -0.600 0.084 ----- -0.779 ----- -0.030 RESID 126 (G): 0.698 ----- ----- -0.029 ----- -0.008 RESID 127 (G): -0.511 ----- ----- 0.086 ----- 0.011 RESID 128 (L): 4.736 -0.188 ----- -0.052 ----- -0.035 RESID 129 (G): 1.508 ----- ----- 0.518 ----- 0.163 RESID 130 (G): 2.345 ----- ----- 0.390 ----- 0.497 RESID 131 (Y): -1.593 0.172 ----- 0.702 ----- 0.506 RESID 132 (M): -0.169 -0.055 ----- -0.823 ----- 0.536 RESID 133 (L): -7.223 -0.212 ----- -0.151 ----- -0.545 RESID 134 (G): 0.910 ----- ----- -0.671 ----- 0.527 RESID 135 (S): -1.594 -0.104 ----- 0.435 ----- -0.274 RESID 136 (V): 1.217 -0.348 ----- 1.478 ----- 0.587 RESID 137 (M): 2.776 -0.041 ----- -2.152 ----- 0.375 RESID 138 (S): -2.477 -0.407 ----- 0.555 ----- -0.186 RESID 139 (R): 2.425 -0.039 ----- -0.281 ----- 0.590 RESID 140 (P): ----- -0.236 ----- -0.201 ----- ----- RESID 141 (L): 4.891 0.021 ----- -1.460 ----- 0.617 RESID 142 (I): 5.735 -0.188 ----- -0.415 ----- -0.345 RESID 143 (H): -5.418 0.140 ----- -0.940 ----- -0.163 RESID 144 (F): -0.654 -0.173 ----- 1.242 ----- 1.667 RESID 145 (G): 2.392 ----- ----- 0.681 ----- 0.642 RESID 146 (N): -4.769 -0.054 ----- 0.168 ----- -0.804 RESID 147 (D): 3.619 -0.124 ----- 1.545 ----- 0.364 RESID 148 (Y): -2.335 -0.115 ----- 0.457 ----- 0.200 RESID 149 (E): 1.561 -0.339 ----- 0.285 ----- -0.627 RESID 150 (D): -1.301 0.373 ----- 1.733 ----- -0.061 RESID 151 (R): -0.281 0.018 ----- 0.863 ----- -0.078 RESID 152 (Y): 1.586 -0.073 ----- -0.096 ----- 0.175 RESID 153 (Y): -1.768 0.045 ----- -0.259 ----- 1.177 RESID 154 (R): 1.176 -0.065 ----- 1.296 ----- -0.187 RESID 155 (E): -2.474 0.030 ----- -0.476 ----- 0.204 RESID 156 (N): -2.335 -0.189 ----- 0.576 ----- -0.753 RESID 157 (M): -0.918 0.099 ----- 1.351 ----- 0.274 RESID 158 (Y): -3.708 -0.221 ----- 1.454 ----- -0.284 RESID 159 (R): -0.381 0.270 ----- -0.873 ----- -0.300 RESID 160 (Y): 3.564 -0.046 ----- 0.794 ----- 0.497 RESID 161 (P): ----- -0.110 ----- 0.902 ----- ----- RESID 162 (N): 0.683 -0.107 ----- -1.626 ----- 0.012 RESID 163 (Q): -7.037 0.225 ----- -1.732 ----- -0.742 RESID 164 (V): -5.993 0.732 ----- -2.502 ----- 0.642 RESID 165 (Y): -4.021 0.558 ----- 0.173 ----- -0.343 RESID 166 (Y): -7.783 -0.353 ----- 0.195 ----- 0.595 RESID 167 (R): 1.952 ----- ----- 1.573 ----- -0.167 RESID 168 (P): ----- 0.043 ----- 1.312 ----- ----- RESID 169 (V): 0.310 0.449 ----- 0.783 ----- 0.631 RESID 170 (D): ----- ----- ----- 1.027 ----- ----- RESID 171 (Q): -2.780 ----- ----- ----- ----- 0.087 RESID 174 (N): ----- ----- ----- 0.671 ----- ----- RESID 175 (Q): 0.432 -0.808 ----- 0.126 ----- 0.146 RESID 176 (N): -1.384 0.085 ----- 0.284 ----- -0.008 RESID 177 (N): -0.064 0.126 ----- -0.146 ----- 0.840 RESID 178 (F): 7.344 -0.662 ----- ----- ----- 0.749 RESID 179 (V): -0.693 0.265 ----- 0.145 ----- 1.352 RESID 180 (H): -2.527 0.254 ----- -0.564 ----- 0.304 RESID 181 (D): -0.146 0.192 ----- 1.375 ----- -0.327 RESID 182 (C): -1.579 0.462 ----- -3.788 ----- 0.015 RESID 183 (V): 5.730 0.012 ----- 0.560 ----- 1.487 RESID 184 (N): -2.332 -0.050 ----- 0.193 ----- 0.264 RESID 185 (I): -1.312 0.155 ----- -3.295 ----- 0.216 RESID 186 (T): 1.511 0.095 ----- 2.046 ----- 0.722 RESID 187 (V): -0.874 -0.085 ----- 1.010 ----- 0.173 RESID 188 (K): 0.425 -0.109 ----- 0.683 ----- 0.005 RESID 189 (Q): -0.033 -0.310 ----- -0.088 ----- 0.451 RESID 190 (H): 1.212 -0.139 ----- 0.458 ----- -0.511 RESID 191 (T): 0.600 -0.031 ----- 0.952 ----- -0.128 RESID 198 (G): 0.772 ----- ----- -0.374 ----- -0.151 RESID 199 (E): 2.131 -0.131 ----- 1.015 ----- 0.113 RESID 200 (N): -0.906 0.005 ----- 0.978 ----- 0.345 RESID 201 (F): 5.024 0.369 ----- 0.084 ----- 0.049 RESID 202 (T): 1.072 -0.072 ----- 0.380 ----- 0.992 RESID 203 (E): -2.216 0.027 ----- 0.105 ----- 0.191 RESID 204 (T): 2.232 -0.352 ----- 1.691 ----- 0.249 RESID 205 (D): -3.673 -0.015 ----- 1.078 ----- -0.128 RESID 206 (I): 0.201 -0.294 ----- 0.784 ----- -0.191 RESID 207 (K): -0.164 -0.000 ----- -0.256 ----- 0.262 RESID 208 (I): -0.017 -0.341 ----- 0.276 ----- 0.625 RESID 209 (M): -0.256 -0.543 ----- 1.684 ----- 0.257 RESID 210 (E): -0.557 -0.508 ----- 1.238 ----- 0.196 RESID 211 (R): -1.881 0.045 ----- 0.129 ----- -0.293 RESID 212 (V): -0.133 -0.193 ----- 0.270 ----- -0.135 RESID 213 (V): 0.592 -0.141 ----- 0.467 ----- 1.632 RESID 214 (E): 1.623 -0.367 ----- 1.194 ----- 0.598 RESID 215 (Q): -3.330 -0.027 ----- -0.173 ----- -1.462 RESID 216 (M): 4.021 -0.156 ----- 1.182 ----- 0.017 RESID 217 (C): -0.099 0.046 ----- -2.663 ----- 1.979 RESID 218 (I): 3.677 -0.362 ----- 2.271 ----- -0.047 RESID 219 (T): 3.447 0.005 ----- 1.057 ----- -0.337 RESID 220 (Q): 3.396 -0.402 ----- 0.674 ----- 0.939 RESID 221 (Y): -1.254 -1.346 ----- 0.318 ----- 0.062 RESID 222 (Q): 2.659 -0.021 ----- -0.441 ----- -0.191 RESID 223 (R): -1.017 -0.365 ----- 0.887 ----- 0.561 RESID 224 (E): -1.185 0.022 ----- -1.373 ----- -0.216 RESID 225 (S): -0.283 -0.010 ----- -0.381 ----- -0.118 RESID 226 (Q): -2.111 0.057 ----- -1.033 ----- 0.031 RESID 227 (A): -0.254 -0.049 ----- -0.353 ----- -0.108 RESID 228 (Y): -0.736 0.131 ----- -1.228 ----- -0.129 RESID 229 (Y): 2.974 0.378 ----- -1.544 ----- 0.031 RESID 230 (Q): 4.308 0.250 ----- -0.436 ----- 0.088 RESID 231 (R): 0.940 -0.071 ----- -0.006 ----- -0.335 RESID 232 (G): 1.666 ----- ----- 0.369 ----- ----- RESID 233 (A): -3.077 -0.464 ----- 0.853 ----- -0.142 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 125 Average Difference: 0.110 +/- 2.709 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 141 Average Difference: 0.089 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 131 Average Difference: -0.164 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 125 Average Difference: -0.078 +/- 0.598 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 109.572 1.018 RESID 93 (G): CA 45.090 45.090 44.717 0.373 RESID 93 (G): H 8.400 8.400 8.179 0.221 RESID 94 (L): N 121.830 121.830 120.347 1.483 RESID 94 (L): HA 4.350 4.350 4.922 -0.572 RESID 94 (L): CA 54.930 54.930 54.908 0.022 RESID 94 (L): H 8.090 8.090 8.085 0.005 RESID 95 (V): N 123.650 123.650 120.360 3.290 RESID 95 (V): HA 4.390 4.390 4.545 -0.155 RESID 95 (V): CA 59.790 59.790 59.108 0.681 RESID 95 (V): H 8.190 8.190 8.341 -0.151 RESID 96 (P): HA 4.400 4.400 4.817 -0.417 RESID 96 (P): CA 63.090 63.090 63.190 -0.100 RESID 97 (R): N 122.070 122.070 119.800 2.270 RESID 97 (R): HA 4.300 4.300 4.504 -0.204 RESID 97 (R): CA 56.330 56.330 55.289 1.041 RESID 97 (R): H 8.480 8.480 8.427 0.053 RESID 98 (G): N 110.220 110.220 109.610 0.610 RESID 98 (G): CA 45.110 45.110 44.481 0.629 RESID 98 (G): H 8.450 8.450 8.731 -0.281 RESID 99 (S): N 115.430 115.430 116.952 -1.522 RESID 99 (S): HA 4.410 4.410 4.603 -0.193 RESID 99 (S): CA 58.260 58.260 58.095 0.165 RESID 99 (S): H 8.210 8.210 8.269 -0.059 RESID 100 (H): N 120.530 120.530 123.939 -3.409 RESID 100 (H): HA 4.710 4.710 4.827 -0.117 RESID 100 (H): CA 55.450 55.450 56.040 -0.590 RESID 100 (H): H 8.580 8.580 8.803 -0.223 RESID 101 (M): N 121.880 121.880 127.135 -5.255 RESID 101 (M): HA 4.470 4.470 4.487 -0.017 RESID 101 (M): CA 55.420 55.420 54.600 0.820 RESID 101 (M): H 8.360 8.360 8.699 -0.339 RESID 102 (S): N 117.310 117.310 117.638 -0.328 RESID 102 (S): HA 4.440 4.440 4.567 -0.127 RESID 102 (S): CA 58.130 58.130 58.165 -0.035 RESID 102 (S): H 8.420 8.420 8.104 0.316 RESID 103 (N): N 121.190 121.190 122.253 -1.063 RESID 103 (N): HA 4.720 4.720 4.860 -0.140 RESID 103 (N): CA 52.960 52.960 53.548 -0.588 RESID 103 (N): H 8.460 8.460 8.908 -0.448 RESID 104 (K): N 122.860 122.860 120.544 2.316 RESID 104 (K): HA 4.590 4.590 4.832 -0.242 RESID 104 (K): CA 54.130 54.130 54.981 -0.851 RESID 104 (K): H 8.270 8.270 8.137 0.133 RESID 105 (P): HA 4.450 4.450 4.490 -0.040 RESID 105 (P): CA 63.070 63.070 62.483 0.587 RESID 106 (S): N 117.030 117.030 116.692 0.338 RESID 106 (S): HA 4.430 4.430 4.610 -0.180 RESID 106 (S): CA 58.040 58.040 57.692 0.348 RESID 106 (S): H 8.460 8.460 8.447 0.013 RESID 107 (K): N 124.250 124.250 124.126 0.124 RESID 107 (K): HA 4.620 4.620 4.769 -0.149 RESID 107 (K): CA 54.150 54.150 53.378 0.772 RESID 107 (K): H 8.350 8.350 8.221 0.129 RESID 108 (P): HA 4.410 4.410 4.368 0.042 RESID 108 (P): CA 63.010 63.010 62.966 0.044 RESID 109 (K): N 122.100 122.100 123.844 -1.744 RESID 109 (K): HA 4.330 4.330 4.510 -0.180 RESID 109 (K): CA 56.320 56.320 56.410 -0.090 RESID 109 (K): H 8.520 8.520 8.482 0.038 RESID 110 (T): N 115.400 115.400 117.727 -2.327 RESID 110 (T): HA 4.320 4.320 4.517 -0.197 RESID 110 (T): CA 61.600 61.600 61.649 -0.049 RESID 110 (T): H 8.140 8.140 8.384 -0.244 RESID 111 (N): N 121.410 121.410 119.932 1.478 RESID 111 (N): HA 4.720 4.720 5.367 -0.647 RESID 111 (N): CA 53.030 53.030 52.381 0.649 RESID 111 (N): H 8.540 8.540 8.788 -0.248 RESID 112 (M): N 121.350 121.350 116.587 4.763 RESID 112 (M): HA 4.430 4.430 5.165 -0.735 RESID 112 (M): CA 55.380 55.380 54.976 0.404 RESID 112 (M): H 8.350 8.350 8.841 -0.491 RESID 113 (K): N 122.440 122.440 121.342 1.098 RESID 113 (K): HA 4.240 4.240 4.900 -0.660 RESID 113 (K): CA 56.310 56.310 56.271 0.039 RESID 113 (K): H 8.300 8.300 9.381 -1.081 RESID 114 (H): N 120.690 120.690 121.420 -0.730 RESID 114 (H): HA 4.680 4.680 4.888 -0.208 RESID 114 (H): CA 55.240 55.240 55.118 0.122 RESID 114 (H): H 8.500 8.500 8.284 0.216 RESID 115 (V): N 122.760 122.760 123.925 -1.165 RESID 115 (V): HA 4.080 4.080 4.208 -0.128 RESID 115 (V): CA 61.950 61.950 62.274 -0.324 RESID 115 (V): H 8.180 8.180 8.589 -0.409 RESID 116 (A): N 128.280 128.280 123.940 4.340 RESID 116 (A): HA 4.290 4.290 4.054 0.236 RESID 116 (A): CA 52.530 52.530 52.957 -0.427 RESID 116 (A): H 8.460 8.460 8.433 0.027 RESID 117 (G): N 108.690 108.690 106.737 1.953 RESID 117 (G): CA 45.040 45.040 45.027 0.013 RESID 117 (G): H 8.370 8.370 8.800 -0.430 RESID 118 (A): N 123.840 123.840 122.868 0.972 RESID 118 (A): HA 4.280 4.280 4.551 -0.271 RESID 118 (A): CA 52.410 52.410 52.042 0.368 RESID 118 (A): H 8.140 8.140 7.733 0.407 RESID 119 (A): N 123.300 123.300 124.619 -1.319 RESID 119 (A): HA 4.260 4.260 5.198 -0.938 RESID 119 (A): CA 52.320 52.320 52.493 -0.173 RESID 119 (A): H 8.290 8.290 10.190 -1.900 RESID 120 (A): N 123.370 123.370 124.249 -0.879 RESID 120 (A): HA 4.250 4.250 5.248 -0.998 RESID 120 (A): CA 52.290 52.290 52.548 -0.258 RESID 120 (A): H 8.210 8.210 10.567 -2.357 RESID 121 (A): N 123.340 123.340 123.952 -0.612 RESID 121 (A): HA 4.280 4.280 5.308 -1.028 RESID 121 (A): CA 52.600 52.600 52.200 0.400 RESID 121 (A): H 8.240 8.240 10.818 -2.578 RESID 122 (G): N 107.920 107.920 107.872 0.048 RESID 122 (G): CA 45.040 45.040 45.327 -0.287 RESID 122 (G): H 8.270 8.270 10.493 -2.223 RESID 123 (A): N 123.510 123.510 126.830 -3.320 RESID 123 (A): HA 4.340 4.340 4.431 -0.091 RESID 123 (A): CA 52.230 52.230 52.095 0.135 RESID 123 (A): H 8.060 8.060 7.992 0.068 RESID 124 (V): N 119.700 119.700 123.553 -3.853 RESID 124 (V): HA 4.100 4.100 4.560 -0.460 RESID 124 (V): CA 62.240 62.240 61.933 0.307 RESID 124 (V): H 8.130 8.130 8.411 -0.281 RESID 125 (V): N 124.750 124.750 126.394 -1.644 RESID 125 (V): HA 4.080 4.080 4.547 -0.467 RESID 125 (V): CA 62.520 62.520 62.333 0.187 RESID 125 (V): H 8.260 8.260 8.169 0.091 RESID 126 (G): N 113.270 113.270 113.237 0.033 RESID 126 (G): CA 45.240 45.240 45.431 -0.191 RESID 126 (G): H 8.550 8.550 8.690 -0.140 RESID 127 (G): N 108.440 108.440 109.053 -0.613 RESID 127 (G): CA 45.260 45.260 44.667 0.593 RESID 127 (G): H 8.260 8.260 7.823 0.437 RESID 128 (L): N 121.690 121.690 120.878 0.812 RESID 128 (L): HA 4.350 4.350 4.222 0.128 RESID 128 (L): CA 54.850 54.850 55.758 -0.908 RESID 128 (L): H 8.200 8.200 8.464 -0.264 RESID 129 (G): N 109.760 109.760 101.962 7.798 RESID 129 (G): CA 46.130 46.130 44.021 2.109 RESID 129 (G): H 8.510 8.510 7.526 0.984 RESID 130 (G): N 109.030 109.030 107.636 1.394 RESID 130 (G): CA 45.090 45.090 44.510 0.580 RESID 130 (G): H 8.330 8.330 7.404 0.926 RESID 131 (Y): N 117.720 117.720 118.707 -0.987 RESID 131 (Y): HA 4.450 4.450 4.604 -0.154 RESID 131 (Y): CA 58.020 58.020 55.689 2.331 RESID 131 (Y): H 7.750 7.750 7.478 0.272 RESID 132 (M): N 121.170 121.170 122.158 -0.988 RESID 132 (M): HA 4.520 4.520 4.314 0.206 RESID 132 (M): CA 53.620 53.620 56.270 -2.650 RESID 132 (M): H 9.070 9.070 8.755 0.315 RESID 133 (L): N 121.230 121.230 119.632 1.598 RESID 133 (L): HA 4.500 4.500 4.575 -0.075 RESID 133 (L): CA 53.250 53.250 54.746 -1.496 RESID 133 (L): H 8.060 8.060 8.175 -0.115 RESID 134 (G): N 114.860 114.860 113.509 1.351 RESID 134 (G): CA 44.810 44.810 44.941 -0.131 RESID 134 (G): H 9.350 9.350 8.924 0.426 RESID 135 (S): N 113.130 113.130 112.402 0.728 RESID 135 (S): HA 4.440 4.440 4.136 0.303 RESID 135 (S): CA 58.390 58.390 59.514 -1.124 RESID 135 (S): H 8.290 8.290 8.701 -0.411 RESID 136 (V): N 121.920 121.920 114.258 7.662 RESID 136 (V): HA 4.040 4.040 4.304 -0.264 RESID 136 (V): CA 64.070 64.070 60.769 3.301 RESID 136 (V): H 8.460 8.460 7.525 0.935 RESID 137 (M): N 126.160 126.160 122.579 3.581 RESID 137 (M): HA 4.780 4.780 4.693 0.087 RESID 137 (M): CA 53.730 53.730 55.386 -1.656 RESID 137 (M): H 8.860 8.860 8.497 0.363 RESID 138 (S): N 116.210 116.210 117.509 -1.299 RESID 138 (S): HA 4.310 4.310 4.697 -0.387 RESID 138 (S): CA 58.660 58.660 57.627 1.033 RESID 138 (S): H 8.400 8.400 8.493 -0.093 RESID 139 (R): N 126.130 126.130 121.348 4.782 RESID 139 (R): HA 4.400 4.400 4.466 -0.066 RESID 139 (R): CA 54.970 54.970 55.620 -0.650 RESID 139 (R): H 8.620 8.620 8.146 0.474 RESID 140 (P): HA 4.360 4.360 4.400 -0.040 RESID 140 (P): CA 62.440 62.440 62.705 -0.265 RESID 141 (L): N 125.170 125.170 115.225 9.945 RESID 141 (L): HA 4.550 4.550 4.586 -0.036 RESID 141 (L): CA 54.310 54.310 54.521 -0.211 RESID 141 (L): H 8.680 8.680 8.216 0.464 RESID 142 (I): N 122.270 122.270 118.898 3.372 RESID 142 (I): HA 3.920 3.920 4.035 -0.115 RESID 142 (I): CA 59.500 59.500 60.262 -0.762 RESID 142 (I): H 6.950 6.950 7.216 -0.266 RESID 143 (H): N 121.930 121.930 126.859 -4.929 RESID 143 (H): HA 4.920 4.920 4.824 0.096 RESID 143 (H): CA 54.050 54.050 55.158 -1.108 RESID 143 (H): H 8.300 8.300 8.251 0.049 RESID 144 (F): N 125.280 125.280 124.038 1.242 RESID 144 (F): HA 4.200 4.200 4.471 -0.271 RESID 144 (F): CA 59.880 59.880 59.044 0.836 RESID 144 (F): H 10.290 10.290 8.927 1.363 RESID 145 (G): N 108.730 108.730 105.842 2.888 RESID 145 (G): CA 45.640 45.640 45.109 0.531 RESID 145 (G): H 9.010 9.010 8.884 0.126 RESID 146 (N): N 114.440 114.440 120.925 -6.485 RESID 146 (N): HA 4.840 4.840 4.731 0.109 RESID 146 (N): CA 52.550 52.550 53.998 -1.448 RESID 146 (N): H 7.260 7.260 7.989 -0.729 RESID 147 (D): N 123.420 123.420 120.613 2.807 RESID 147 (D): HA 4.410 4.410 4.602 -0.192 RESID 147 (D): CA 57.780 57.780 57.780 0.000 RESID 147 (D): H 8.960 8.960 8.686 0.274 RESID 148 (Y): N 120.140 120.140 122.021 -1.881 RESID 148 (Y): HA 4.200 4.200 4.344 -0.144 RESID 148 (Y): CA 61.690 61.690 61.655 0.035 RESID 148 (Y): H 8.370 8.370 8.267 0.103 RESID 149 (E): N 119.660 119.660 116.985 2.675 RESID 149 (E): HA 3.530 3.530 3.883 -0.353 RESID 149 (E): CA 59.790 59.790 59.856 -0.066 RESID 149 (E): H 8.310 8.310 8.878 -0.568 RESID 150 (D): N 118.270 118.270 119.537 -1.267 RESID 150 (D): HA 4.680 4.680 4.457 0.223 RESID 150 (D): CA 58.530 58.530 56.567 1.963 RESID 150 (D): H 7.990 7.990 7.642 0.348 RESID 151 (R): N 120.120 120.120 120.362 -0.242 RESID 151 (R): HA 3.980 3.980 3.903 0.077 RESID 151 (R): CA 59.400 59.400 59.415 -0.015 RESID 151 (R): H 8.080 8.080 8.150 -0.070 RESID 152 (Y): N 121.190 121.190 119.581 1.609 RESID 152 (Y): HA 3.840 3.840 3.898 -0.058 RESID 152 (Y): CA 61.980 61.980 61.885 0.095 RESID 152 (Y): H 8.440 8.440 8.307 0.133 RESID 153 (Y): N 119.240 119.240 120.722 -1.482 RESID 153 (Y): HA 4.270 4.270 4.300 -0.030 RESID 153 (Y): CA 61.330 61.330 60.517 0.813 RESID 153 (Y): H 8.800 8.800 7.453 1.347 RESID 154 (R): N 116.780 116.780 116.903 -0.123 RESID 154 (R): HA 3.670 3.670 3.605 0.065 RESID 154 (R): CA 59.750 59.750 59.080 0.670 RESID 154 (R): H 7.650 7.650 7.937 -0.287 RESID 155 (E): N 115.760 115.760 118.770 -3.010 RESID 155 (E): HA 4.080 4.080 4.074 0.006 RESID 155 (E): CA 58.060 58.060 58.877 -0.817 RESID 155 (E): H 8.000 8.000 7.985 0.015 RESID 156 (N): N 115.180 115.180 116.957 -1.777 RESID 156 (N): HA 4.610 4.610 4.217 0.393 RESID 156 (N): CA 54.340 54.340 53.404 0.936 RESID 156 (N): H 7.550 7.550 8.245 -0.695 RESID 157 (M): N 119.090 119.090 119.967 -0.877 RESID 157 (M): HA 3.640 3.640 3.961 -0.321 RESID 157 (M): CA 59.900 59.900 58.713 1.187 RESID 157 (M): H 7.550 7.550 6.999 0.551 RESID 158 (Y): N 114.330 114.330 113.971 0.359 RESID 158 (Y): HA 4.190 4.190 4.320 -0.130 RESID 158 (Y): CA 59.150 59.150 58.411 0.739 RESID 158 (Y): H 7.580 7.580 7.487 0.093 RESID 159 (R): N 118.600 118.600 119.415 -0.815 RESID 159 (R): HA 4.050 4.050 3.760 0.290 RESID 159 (R): CA 56.310 56.310 57.602 -1.292 RESID 159 (R): H 7.540 7.540 7.141 0.399 RESID 160 (Y): N 119.820 119.820 113.800 6.020 RESID 160 (Y): HA 4.930 4.930 5.029 -0.099 RESID 160 (Y): CA 54.140 54.140 53.425 0.715 RESID 160 (Y): H 7.400 7.400 6.984 0.416 RESID 161 (P): HA 4.460 4.460 4.588 -0.128 RESID 161 (P): CA 63.580 63.580 62.729 0.851 RESID 162 (N): N 115.480 115.480 119.095 -3.615 RESID 162 (N): HA 4.670 4.670 4.689 -0.019 RESID 162 (N): CA 51.570 51.570 53.084 -1.514 RESID 162 (N): H 8.500 8.500 8.706 -0.206 RESID 163 (Q): N 112.870 112.870 120.033 -7.163 RESID 163 (Q): HA 4.530 4.530 4.280 0.250 RESID 163 (Q): CA 54.240 54.240 56.223 -1.983 RESID 163 (Q): H 7.300 7.300 8.134 -0.834 RESID 164 (V): N 112.970 112.970 122.688 -9.718 RESID 164 (V): HA 4.920 4.920 4.188 0.732 RESID 164 (V): CA 58.770 58.770 60.276 -1.506 RESID 164 (V): H 8.610 8.610 8.208 0.402 RESID 165 (Y): N 121.190 121.190 125.592 -4.402 RESID 165 (Y): HA 5.570 5.570 4.904 0.666 RESID 165 (Y): CA 57.040 57.040 57.301 -0.261 RESID 165 (Y): H 8.430 8.430 8.658 -0.228 RESID 166 (Y): N 111.090 111.090 118.842 -7.752 RESID 166 (Y): HA 4.810 4.810 5.117 -0.307 RESID 166 (Y): CA 55.940 55.940 55.313 0.627 RESID 166 (Y): H 8.550 8.550 8.019 0.531 RESID 167 (R): N 121.560 121.560 119.418 2.142 RESID 167 (R): CA 54.440 54.440 52.772 1.668 RESID 167 (R): H 8.450 8.450 8.779 -0.329 RESID 168 (P): HA 4.560 4.560 4.500 0.060 RESID 168 (P): CA 63.550 63.550 62.390 1.160 RESID 169 (V): N 119.190 119.190 118.507 0.683 RESID 169 (V): HA 4.220 4.220 3.745 0.475 RESID 169 (V): CA 63.520 63.520 61.701 1.819 RESID 169 (V): H 8.580 8.580 7.797 0.783 RESID 170 (D): CA 54.400 54.400 52.270 2.130 RESID 171 (Q): N 115.590 115.590 120.927 -5.337 RESID 171 (Q): H 8.220 8.220 8.781 -0.561 RESID 174 (N): CA 52.380 52.380 53.155 -0.775 RESID 175 (Q): N 119.820 119.820 119.265 0.555 RESID 175 (Q): HA 2.980 2.980 3.730 -0.750 RESID 175 (Q): CA 59.070 59.070 59.017 0.053 RESID 175 (Q): H 8.620 8.620 8.447 0.173 RESID 176 (N): N 117.320 117.320 118.064 -0.744 RESID 176 (N): HA 4.230 4.230 4.180 0.050 RESID 176 (N): CA 56.490 56.490 55.659 0.831 RESID 176 (N): H 8.400 8.400 8.375 0.025 RESID 177 (N): N 118.470 118.470 118.361 0.109 RESID 177 (N): HA 4.560 4.560 4.414 0.146 RESID 177 (N): CA 56.160 56.160 56.663 -0.503 RESID 177 (N): H 8.590 8.590 8.178 0.412 RESID 178 (F): N 121.170 121.170 117.185 3.985 RESID 178 (F): HA 4.210 4.210 4.698 -0.488 RESID 178 (F): H 8.410 8.410 7.810 0.600 RESID 179 (V): N 120.330 120.330 120.700 -0.370 RESID 179 (V): HA 3.430 3.430 3.114 0.316 RESID 179 (V): CA 67.690 67.690 65.598 2.092 RESID 179 (V): H 8.900 8.900 7.668 1.232 RESID 180 (H): N 116.640 116.640 119.417 -2.777 RESID 180 (H): HA 4.310 4.310 3.978 0.332 RESID 180 (H): CA 59.330 59.330 59.191 0.139 RESID 180 (H): H 8.370 8.370 8.099 0.271 RESID 181 (D): N 118.490 118.490 118.348 0.142 RESID 181 (D): HA 4.550 4.550 4.240 0.310 RESID 181 (D): CA 57.170 57.170 56.010 1.160 RESID 181 (D): H 7.480 7.480 8.123 -0.643 RESID 182 (C): N 119.320 119.320 119.806 -0.486 RESID 182 (C): HA 4.680 4.680 4.390 0.290 RESID 182 (C): CA 58.460 58.460 61.916 -3.456 RESID 182 (C): H 8.080 8.080 7.951 0.129 RESID 183 (V): N 124.480 124.480 119.692 4.788 RESID 183 (V): HA 3.650 3.650 3.534 0.116 RESID 183 (V): CA 66.410 66.410 66.405 0.005 RESID 183 (V): H 9.170 9.170 7.757 1.413 RESID 184 (N): N 116.530 116.530 118.852 -2.322 RESID 184 (N): HA 4.280 4.280 4.357 -0.077 RESID 184 (N): CA 56.650 56.650 56.629 0.021 RESID 184 (N): H 7.640 7.640 7.315 0.325 RESID 185 (I): N 117.850 117.850 117.884 -0.034 RESID 185 (I): HA 3.710 3.710 3.652 0.058 RESID 185 (I): CA 62.260 62.260 64.209 -1.949 RESID 185 (I): H 8.630 8.630 8.109 0.521 RESID 186 (T): N 117.980 117.980 116.512 1.468 RESID 186 (T): HA 4.020 4.020 4.082 -0.062 RESID 186 (T): CA 68.820 68.820 66.833 1.987 RESID 186 (T): H 8.110 8.110 7.324 0.786 RESID 187 (V): N 120.320 120.320 121.240 -0.920 RESID 187 (V): HA 3.580 3.580 3.606 -0.026 RESID 187 (V): CA 67.780 67.780 66.856 0.924 RESID 187 (V): H 8.700 8.700 8.430 0.270 RESID 188 (K): N 120.350 120.350 119.799 0.551 RESID 188 (K): HA 4.010 4.010 4.147 -0.138 RESID 188 (K): CA 59.670 59.670 59.029 0.641 RESID 188 (K): H 7.790 7.790 7.704 0.086 RESID 189 (Q): N 115.390 115.390 114.955 0.435 RESID 189 (Q): HA 3.990 3.990 4.346 -0.356 RESID 189 (Q): CA 57.150 57.150 56.695 0.455 RESID 189 (Q): H 8.140 8.140 7.780 0.360 RESID 190 (H): N 116.800 116.800 115.891 0.909 RESID 190 (H): HA 4.560 4.560 4.739 -0.179 RESID 190 (H): CA 58.100 58.100 57.685 0.415 RESID 190 (H): H 7.800 7.800 8.102 -0.302 RESID 191 (T): N 110.420 110.420 112.377 -1.957 RESID 191 (T): HA 4.360 4.360 4.456 -0.096 RESID 191 (T): CA 62.960 62.960 63.479 -0.519 RESID 191 (T): H 7.910 7.910 8.199 -0.289 RESID 198 (G): N 108.970 108.970 108.799 0.171 RESID 198 (G): CA 45.600 45.600 45.686 -0.086 RESID 198 (G): H 8.150 8.150 8.325 -0.175 RESID 199 (E): N 119.480 119.480 119.562 -0.082 RESID 199 (E): HA 4.210 4.210 4.446 -0.236 RESID 199 (E): CA 56.320 56.320 55.336 0.984 RESID 199 (E): H 8.000 8.000 7.914 0.086 RESID 200 (N): N 118.430 118.430 119.206 -0.776 RESID 200 (N): HA 4.580 4.580 4.536 0.044 RESID 200 (N): CA 53.260 53.260 52.315 0.945 RESID 200 (N): H 8.410 8.410 8.096 0.314 RESID 201 (F): N 120.550 120.550 117.235 3.315 RESID 201 (F): HA 5.160 5.160 4.907 0.253 RESID 201 (F): CA 57.010 57.010 57.063 -0.053 RESID 201 (F): H 8.270 8.270 8.041 0.229 RESID 202 (T): N 115.550 115.550 116.199 -0.649 RESID 202 (T): HA 4.640 4.640 4.480 0.160 RESID 202 (T): CA 60.420 60.420 60.508 -0.089 RESID 202 (T): H 9.650 9.650 8.514 1.136 RESID 203 (E): N 119.810 119.810 124.048 -4.238 RESID 203 (E): HA 4.030 4.030 4.086 -0.056 RESID 203 (E): CA 60.000 60.000 59.753 0.247 RESID 203 (E): H 9.090 9.090 8.991 0.099 RESID 204 (T): N 116.250 116.250 113.756 2.494 RESID 204 (T): HA 3.780 3.780 4.092 -0.312 RESID 204 (T): CA 66.760 66.760 65.518 1.242 RESID 204 (T): H 7.940 7.940 7.568 0.372 RESID 205 (D): N 119.350 119.350 122.525 -3.175 RESID 205 (D): HA 4.530 4.530 4.482 0.048 RESID 205 (D): CA 58.190 58.190 57.389 0.801 RESID 205 (D): H 7.530 7.530 7.574 -0.044 RESID 206 (I): N 118.970 118.970 118.917 0.053 RESID 206 (I): HA 3.440 3.440 3.690 -0.250 RESID 206 (I): CA 64.700 64.700 64.235 0.465 RESID 206 (I): H 8.090 8.090 8.200 -0.110 RESID 207 (K): N 119.450 119.450 119.450 0.000 RESID 207 (K): HA 4.040 4.040 4.056 -0.016 RESID 207 (K): CA 59.270 59.270 59.255 0.015 RESID 207 (K): H 7.730 7.730 7.359 0.371 RESID 208 (I): N 119.710 119.710 119.660 0.050 RESID 208 (I): HA 3.590 3.590 3.814 -0.224 RESID 208 (I): CA 65.150 65.150 64.876 0.274 RESID 208 (I): H 7.950 7.950 7.182 0.768 RESID 209 (M): N 119.250 119.250 119.442 -0.192 RESID 209 (M): HA 3.450 3.450 3.787 -0.337 RESID 209 (M): CA 60.010 60.010 58.406 1.604 RESID 209 (M): H 8.860 8.860 8.694 0.166 RESID 210 (E): N 117.310 117.310 117.492 -0.182 RESID 210 (E): HA 3.610 3.610 3.935 -0.325 RESID 210 (E): CA 60.730 60.730 59.149 1.581 RESID 210 (E): H 8.530 8.530 8.008 0.522 RESID 211 (R): N 117.840 117.840 119.876 -2.036 RESID 211 (R): HA 4.150 4.150 4.065 0.085 RESID 211 (R): CA 58.550 58.550 58.459 0.090 RESID 211 (R): H 7.190 7.190 7.731 -0.541 RESID 212 (V): N 120.270 120.270 119.785 0.485 RESID 212 (V): HA 3.470 3.470 3.512 -0.042 RESID 212 (V): CA 66.320 66.320 65.988 0.332 RESID 212 (V): H 8.290 8.290 8.350 -0.060 RESID 213 (V): N 119.290 119.290 119.306 -0.016 RESID 213 (V): HA 3.620 3.620 3.471 0.149 RESID 213 (V): CA 66.230 66.230 66.756 -0.526 RESID 213 (V): H 9.090 9.090 7.203 1.887 RESID 214 (E): N 121.240 121.240 119.308 1.932 RESID 214 (E): HA 3.540 3.540 3.814 -0.274 RESID 214 (E): CA 61.010 61.010 59.931 1.079 RESID 214 (E): H 8.060 8.060 7.619 0.441 RESID 215 (Q): N 114.670 114.670 117.566 -2.896 RESID 215 (Q): HA 3.940 3.940 3.953 -0.013 RESID 215 (Q): CA 58.590 58.590 58.234 0.356 RESID 215 (Q): H 7.110 7.110 8.313 -1.203 RESID 216 (M): N 119.420 119.420 118.936 0.484 RESID 216 (M): HA 4.120 4.120 4.255 -0.135 RESID 216 (M): CA 59.800 59.800 57.353 2.447 RESID 216 (M): H 7.930 7.930 7.502 0.428 RESID 217 (C): N 119.180 119.180 117.950 1.230 RESID 217 (C): HA 4.360 4.360 4.243 0.117 RESID 217 (C): CA 59.830 59.830 62.226 -2.396 RESID 217 (C): H 9.290 9.290 7.782 1.508 RESID 218 (I): N 123.830 123.830 120.014 3.816 RESID 218 (I): HA 3.480 3.480 3.850 -0.370 RESID 218 (I): CA 66.760 66.760 64.683 2.077 RESID 218 (I): H 8.290 8.290 8.010 0.280 RESID 219 (T): N 118.510 118.510 114.944 3.566 RESID 219 (T): HA 3.880 3.880 3.932 -0.052 RESID 219 (T): CA 67.270 67.270 65.370 1.900 RESID 219 (T): H 8.040 8.040 8.336 -0.296 RESID 220 (Q): N 122.470 122.470 119.064 3.406 RESID 220 (Q): HA 3.620 3.620 4.083 -0.463 RESID 220 (Q): CA 58.570 58.570 57.900 0.670 RESID 220 (Q): H 8.800 8.800 7.634 1.166 RESID 221 (Y): N 120.710 120.710 121.987 -1.277 RESID 221 (Y): HA 2.880 2.880 4.153 -1.273 RESID 221 (Y): CA 62.150 62.150 61.410 0.740 RESID 221 (Y): H 8.580 8.580 8.505 0.075 RESID 222 (Q): N 119.940 119.940 116.726 3.214 RESID 222 (Q): HA 3.700 3.700 3.753 -0.053 RESID 222 (Q): CA 59.080 59.080 59.335 -0.255 RESID 222 (Q): H 8.190 8.190 8.088 0.102 RESID 223 (R): N 119.010 119.010 119.153 -0.143 RESID 223 (R): HA 3.950 3.950 4.108 -0.158 RESID 223 (R): CA 59.290 59.290 58.543 0.747 RESID 223 (R): H 8.040 8.040 7.588 0.452 RESID 224 (E): N 117.730 117.730 119.188 -1.458 RESID 224 (E): HA 4.000 4.000 3.994 0.006 RESID 224 (E): CA 57.720 57.720 58.744 -1.024 RESID 224 (E): H 8.300 8.300 8.495 -0.195 RESID 225 (S): N 115.010 115.010 115.364 -0.354 RESID 225 (S): HA 3.940 3.940 3.842 0.098 RESID 225 (S): CA 61.080 61.080 61.160 -0.080 RESID 225 (S): H 8.300 8.300 8.162 0.138 RESID 226 (Q): N 120.360 120.360 122.293 -1.933 RESID 226 (Q): HA 4.120 4.120 4.098 0.022 RESID 226 (Q): CA 57.900 57.900 58.797 -0.896 RESID 226 (Q): H 7.610 7.610 7.482 0.128 RESID 227 (A): N 120.990 120.990 122.284 -1.294 RESID 227 (A): HA 4.140 4.140 4.343 -0.203 RESID 227 (A): CA 53.870 53.870 54.415 -0.545 RESID 227 (A): H 7.590 7.590 8.074 -0.484 RESID 228 (Y): N 118.640 118.640 120.439 -1.799 RESID 228 (Y): HA 4.210 4.210 4.050 0.160 RESID 228 (Y): CA 59.880 59.880 61.204 -1.324 RESID 228 (Y): H 7.910 7.910 7.872 0.038 RESID 229 (Y): N 118.590 118.590 116.335 2.255 RESID 229 (Y): HA 4.340 4.340 3.886 0.454 RESID 229 (Y): CA 59.080 59.080 60.664 -1.584 RESID 229 (Y): H 7.860 7.860 7.828 0.032 RESID 230 (Q): N 119.830 119.830 117.100 2.730 RESID 230 (Q): HA 4.210 4.210 4.552 -0.342 RESID 230 (Q): CA 56.230 56.230 54.728 1.502 RESID 230 (Q): H 7.910 7.910 7.704 0.206 RESID 231 (R): N 120.870 120.870 124.544 -3.674 RESID 231 (R): HA 4.220 4.220 4.314 -0.094 RESID 231 (R): CA 56.720 56.720 56.674 0.046 RESID 231 (R): H 7.970 7.970 8.728 -0.758 RESID 232 (G): N 109.490 109.490 107.512 1.978 RESID 232 (G): CA 45.090 45.090 44.835 0.255 RESID 233 (A): N 124.100 124.100 122.657 1.443 RESID 233 (A): HA 4.340 4.340 4.527 -0.187 RESID 233 (A): CA 52.330 52.330 52.419 -0.089 RESID 233 (A): H 8.070 8.070 8.413 -0.343 N HA C CA CB H RESID 94 (L): 1.483 -0.572 ----- 0.022 ----- 0.005 RESID 95 (V): 3.290 -0.155 ----- 0.681 ----- -0.151 RESID 96 (P): ----- -0.417 ----- -0.100 ----- ----- RESID 97 (R): 2.270 -0.204 ----- 1.041 ----- 0.053 RESID 98 (G): 0.610 ----- ----- 0.629 ----- -0.281 RESID 99 (S): -1.522 -0.193 ----- 0.165 ----- -0.059 RESID 100 (H): -3.409 -0.117 ----- -0.590 ----- -0.223 RESID 101 (M): -5.255 -0.017 ----- 0.820 ----- -0.339 RESID 102 (S): -0.328 -0.127 ----- -0.035 ----- 0.316 RESID 103 (N): -1.063 -0.140 ----- -0.588 ----- -0.448 RESID 104 (K): 2.316 -0.242 ----- -0.851 ----- 0.133 RESID 105 (P): ----- -0.040 ----- 0.587 ----- ----- RESID 106 (S): 0.338 -0.180 ----- 0.348 ----- 0.013 RESID 107 (K): 0.124 -0.149 ----- 0.772 ----- 0.129 RESID 108 (P): ----- 0.042 ----- 0.044 ----- ----- RESID 109 (K): -1.744 -0.180 ----- -0.090 ----- 0.038 RESID 110 (T): -2.327 -0.197 ----- -0.049 ----- -0.244 RESID 111 (N): 1.478 -0.647 ----- 0.649 ----- -0.248 RESID 112 (M): 4.763 -0.735 ----- 0.404 ----- -0.491 RESID 113 (K): 1.098 -0.660 ----- 0.039 ----- -1.081 RESID 114 (H): -0.730 -0.208 ----- 0.122 ----- 0.216 RESID 115 (V): -1.165 -0.128 ----- -0.324 ----- -0.409 RESID 116 (A): 4.340 0.236 ----- -0.427 ----- 0.027 RESID 117 (G): 1.953 ----- ----- 0.013 ----- -0.430 RESID 118 (A): 0.972 -0.271 ----- 0.368 ----- 0.407 RESID 119 (A): -1.319 -0.938 ----- -0.173 ----- -1.900 RESID 120 (A): -0.879 -0.998 ----- -0.258 ----- -2.357 RESID 121 (A): -0.612 -1.028 ----- 0.400 ----- -2.578 RESID 122 (G): 0.048 ----- ----- -0.287 ----- -2.223 RESID 123 (A): -3.320 -0.091 ----- 0.135 ----- 0.068 RESID 124 (V): -3.853 -0.460 ----- 0.307 ----- -0.281 RESID 125 (V): -1.644 -0.467 ----- 0.187 ----- 0.091 RESID 126 (G): 0.033 ----- ----- -0.191 ----- -0.140 RESID 127 (G): -0.613 ----- ----- 0.593 ----- 0.437 RESID 128 (L): 0.812 0.128 ----- -0.908 ----- -0.264 RESID 129 (G): 7.798 ----- ----- 2.109 ----- 0.984 RESID 130 (G): 1.394 ----- ----- 0.580 ----- 0.926 RESID 131 (Y): -0.987 -0.154 ----- 2.331 ----- 0.272 RESID 132 (M): -0.988 0.206 ----- -2.650 ----- 0.315 RESID 133 (L): 1.598 -0.075 ----- -1.496 ----- -0.115 RESID 134 (G): 1.351 ----- ----- -0.131 ----- 0.426 RESID 135 (S): 0.728 0.303 ----- -1.124 ----- -0.411 RESID 136 (V): 7.662 -0.264 ----- 3.301 ----- 0.935 RESID 137 (M): 3.581 0.087 ----- -1.656 ----- 0.363 RESID 138 (S): -1.299 -0.387 ----- 1.033 ----- -0.093 RESID 139 (R): 4.782 -0.066 ----- -0.650 ----- 0.474 RESID 140 (P): ----- -0.040 ----- -0.265 ----- ----- RESID 141 (L): 9.945 -0.036 ----- -0.211 ----- 0.464 RESID 142 (I): 3.372 -0.115 ----- -0.762 ----- -0.266 RESID 143 (H): -4.929 0.096 ----- -1.108 ----- 0.049 RESID 144 (F): 1.242 -0.271 ----- 0.836 ----- 1.363 RESID 145 (G): 2.888 ----- ----- 0.531 ----- 0.126 RESID 146 (N): -6.485 0.109 ----- -1.448 ----- -0.729 RESID 147 (D): 2.807 -0.192 ----- 0.000 ----- 0.274 RESID 148 (Y): -1.881 -0.144 ----- 0.035 ----- 0.103 RESID 149 (E): 2.675 -0.353 ----- -0.066 ----- -0.568 RESID 150 (D): -1.267 0.223 ----- 1.963 ----- 0.348 RESID 151 (R): -0.242 0.077 ----- -0.015 ----- -0.070 RESID 152 (Y): 1.609 -0.058 ----- 0.095 ----- 0.133 RESID 153 (Y): -1.482 -0.030 ----- 0.813 ----- 1.347 RESID 154 (R): -0.123 0.065 ----- 0.670 ----- -0.287 RESID 155 (E): -3.010 0.006 ----- -0.817 ----- 0.015 RESID 156 (N): -1.777 0.393 ----- 0.936 ----- -0.695 RESID 157 (M): -0.877 -0.321 ----- 1.187 ----- 0.551 RESID 158 (Y): 0.359 -0.130 ----- 0.739 ----- 0.093 RESID 159 (R): -0.815 0.290 ----- -1.292 ----- 0.399 RESID 160 (Y): 6.020 -0.099 ----- 0.715 ----- 0.416 RESID 161 (P): ----- -0.128 ----- 0.851 ----- ----- RESID 162 (N): -3.615 -0.019 ----- -1.514 ----- -0.206 RESID 163 (Q): -7.163 0.250 ----- -1.983 ----- -0.834 RESID 164 (V): -9.718 0.732 ----- -1.506 ----- 0.402 RESID 165 (Y): -4.402 0.666 ----- -0.261 ----- -0.228 RESID 166 (Y): -7.752 -0.307 ----- 0.627 ----- 0.531 RESID 167 (R): 2.142 ----- ----- 1.668 ----- -0.329 RESID 168 (P): ----- 0.060 ----- 1.160 ----- ----- RESID 169 (V): 0.683 0.475 ----- 1.819 ----- 0.783 RESID 170 (D): ----- ----- ----- 2.130 ----- ----- RESID 171 (Q): -5.337 ----- ----- ----- ----- -0.561 RESID 174 (N): ----- ----- ----- -0.775 ----- ----- RESID 175 (Q): 0.555 -0.750 ----- 0.053 ----- 0.173 RESID 176 (N): -0.744 0.050 ----- 0.831 ----- 0.025 RESID 177 (N): 0.109 0.146 ----- -0.503 ----- 0.412 RESID 178 (F): 3.985 -0.488 ----- ----- ----- 0.600 RESID 179 (V): -0.370 0.316 ----- 2.092 ----- 1.232 RESID 180 (H): -2.777 0.332 ----- 0.139 ----- 0.271 RESID 181 (D): 0.142 0.310 ----- 1.160 ----- -0.643 RESID 182 (C): -0.486 0.290 ----- -3.456 ----- 0.129 RESID 183 (V): 4.788 0.116 ----- 0.005 ----- 1.413 RESID 184 (N): -2.322 -0.077 ----- 0.021 ----- 0.325 RESID 185 (I): -0.034 0.058 ----- -1.949 ----- 0.521 RESID 186 (T): 1.468 -0.062 ----- 1.987 ----- 0.786 RESID 187 (V): -0.920 -0.026 ----- 0.924 ----- 0.270 RESID 188 (K): 0.551 -0.138 ----- 0.641 ----- 0.086 RESID 189 (Q): 0.435 -0.356 ----- 0.455 ----- 0.360 RESID 190 (H): 0.909 -0.179 ----- 0.415 ----- -0.302 RESID 191 (T): -1.957 -0.096 ----- -0.519 ----- -0.289 RESID 198 (G): 0.171 ----- ----- -0.086 ----- -0.175 RESID 199 (E): -0.082 -0.236 ----- 0.984 ----- 0.086 RESID 200 (N): -0.776 0.044 ----- 0.945 ----- 0.314 RESID 201 (F): 3.315 0.253 ----- -0.053 ----- 0.229 RESID 202 (T): -0.649 0.160 ----- -0.089 ----- 1.136 RESID 203 (E): -4.238 -0.056 ----- 0.247 ----- 0.099 RESID 204 (T): 2.494 -0.312 ----- 1.242 ----- 0.372 RESID 205 (D): -3.175 0.048 ----- 0.801 ----- -0.044 RESID 206 (I): 0.053 -0.250 ----- 0.465 ----- -0.110 RESID 207 (K): 0.000 -0.016 ----- 0.015 ----- 0.371 RESID 208 (I): 0.050 -0.224 ----- 0.274 ----- 0.768 RESID 209 (M): -0.192 -0.337 ----- 1.604 ----- 0.166 RESID 210 (E): -0.182 -0.325 ----- 1.581 ----- 0.522 RESID 211 (R): -2.036 0.085 ----- 0.090 ----- -0.541 RESID 212 (V): 0.485 -0.042 ----- 0.332 ----- -0.060 RESID 213 (V): -0.016 0.149 ----- -0.526 ----- 1.887 RESID 214 (E): 1.932 -0.274 ----- 1.079 ----- 0.441 RESID 215 (Q): -2.896 -0.013 ----- 0.356 ----- -1.203 RESID 216 (M): 0.484 -0.135 ----- 2.447 ----- 0.428 RESID 217 (C): 1.230 0.117 ----- -2.396 ----- 1.508 RESID 218 (I): 3.816 -0.370 ----- 2.077 ----- 0.280 RESID 219 (T): 3.566 -0.052 ----- 1.900 ----- -0.296 RESID 220 (Q): 3.406 -0.463 ----- 0.670 ----- 1.166 RESID 221 (Y): -1.277 -1.273 ----- 0.740 ----- 0.075 RESID 222 (Q): 3.214 -0.053 ----- -0.255 ----- 0.102 RESID 223 (R): -0.143 -0.158 ----- 0.747 ----- 0.452 RESID 224 (E): -1.458 0.006 ----- -1.024 ----- -0.195 RESID 225 (S): -0.354 0.098 ----- -0.080 ----- 0.138 RESID 226 (Q): -1.933 0.022 ----- -0.896 ----- 0.128 RESID 227 (A): -1.294 -0.203 ----- -0.545 ----- -0.484 RESID 228 (Y): -1.799 0.160 ----- -1.324 ----- 0.038 RESID 229 (Y): 2.255 0.454 ----- -1.584 ----- 0.032 RESID 230 (Q): 2.730 -0.342 ----- 1.502 ----- 0.206 RESID 231 (R): -3.674 -0.094 ----- 0.046 ----- -0.758 RESID 232 (G): 1.978 ----- ----- 0.255 ----- ----- RESID 233 (A): 1.443 -0.187 ----- -0.089 ----- -0.343 DATA CS_STAT_INFO N RMS: 2.938 ppm Count: 125 Average Difference: -0.043 +/- 2.950 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 141 Average Difference: 0.085 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 131 Average Difference: -0.183 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 125 Average Difference: -0.056 +/- 0.666 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 112.098 -1.508 RESID 93 (G): CA 45.090 45.090 44.923 0.167 RESID 93 (G): H 8.400 8.400 8.434 -0.034 RESID 94 (L): N 121.830 121.830 125.206 -3.376 RESID 94 (L): HA 4.350 4.350 4.342 0.008 RESID 94 (L): CA 54.930 54.930 55.151 -0.221 RESID 94 (L): H 8.090 8.090 8.224 -0.134 RESID 95 (V): N 123.650 123.650 127.851 -4.201 RESID 95 (V): HA 4.390 4.390 4.540 -0.150 RESID 95 (V): CA 59.790 59.790 57.798 1.992 RESID 95 (V): H 8.190 8.190 8.004 0.186 RESID 96 (P): HA 4.400 4.400 4.594 -0.194 RESID 96 (P): CA 63.090 63.090 62.786 0.304 RESID 97 (R): N 122.070 122.070 124.354 -2.284 RESID 97 (R): HA 4.300 4.300 4.568 -0.268 RESID 97 (R): CA 56.330 56.330 55.846 0.484 RESID 97 (R): H 8.480 8.480 8.323 0.157 RESID 98 (G): N 110.220 110.220 110.610 -0.390 RESID 98 (G): CA 45.110 45.110 44.755 0.355 RESID 98 (G): H 8.450 8.450 8.480 -0.030 RESID 99 (S): N 115.430 115.430 116.846 -1.416 RESID 99 (S): HA 4.410 4.410 4.817 -0.407 RESID 99 (S): CA 58.260 58.260 57.742 0.518 RESID 99 (S): H 8.210 8.210 8.497 -0.287 RESID 100 (H): N 120.530 120.530 119.982 0.548 RESID 100 (H): HA 4.710 4.710 4.824 -0.114 RESID 100 (H): CA 55.450 55.450 55.559 -0.109 RESID 100 (H): H 8.580 8.580 8.247 0.333 RESID 101 (M): N 121.880 121.880 123.195 -1.315 RESID 101 (M): HA 4.470 4.470 4.586 -0.116 RESID 101 (M): CA 55.420 55.420 55.065 0.355 RESID 101 (M): H 8.360 8.360 8.487 -0.127 RESID 102 (S): N 117.310 117.310 120.484 -3.174 RESID 102 (S): HA 4.440 4.440 4.623 -0.183 RESID 102 (S): CA 58.130 58.130 58.044 0.086 RESID 102 (S): H 8.420 8.420 8.451 -0.031 RESID 103 (N): N 121.190 121.190 121.372 -0.182 RESID 103 (N): HA 4.720 4.720 4.812 -0.092 RESID 103 (N): CA 52.960 52.960 53.621 -0.661 RESID 103 (N): H 8.460 8.460 8.584 -0.124 RESID 104 (K): N 122.860 122.860 123.472 -0.612 RESID 104 (K): HA 4.590 4.590 4.785 -0.195 RESID 104 (K): CA 54.130 54.130 55.023 -0.893 RESID 104 (K): H 8.270 8.270 8.540 -0.270 RESID 105 (P): HA 4.450 4.450 4.632 -0.182 RESID 105 (P): CA 63.070 63.070 62.754 0.316 RESID 106 (S): N 117.030 117.030 113.939 3.091 RESID 106 (S): HA 4.430 4.430 4.982 -0.552 RESID 106 (S): CA 58.040 58.040 57.215 0.825 RESID 106 (S): H 8.460 8.460 8.259 0.201 RESID 107 (K): N 124.250 124.250 121.090 3.160 RESID 107 (K): HA 4.620 4.620 4.821 -0.201 RESID 107 (K): CA 54.150 54.150 53.697 0.453 RESID 107 (K): H 8.350 8.350 8.456 -0.106 RESID 108 (P): HA 4.410 4.410 4.472 -0.062 RESID 108 (P): CA 63.010 63.010 63.149 -0.139 RESID 109 (K): N 122.100 122.100 119.951 2.149 RESID 109 (K): HA 4.330 4.330 4.446 -0.116 RESID 109 (K): CA 56.320 56.320 55.632 0.688 RESID 109 (K): H 8.520 8.520 8.050 0.470 RESID 110 (T): N 115.400 115.400 111.651 3.749 RESID 110 (T): HA 4.320 4.320 4.018 0.302 RESID 110 (T): CA 61.600 61.600 62.488 -0.888 RESID 110 (T): H 8.140 8.140 8.338 -0.198 RESID 111 (N): N 121.410 121.410 119.486 1.924 RESID 111 (N): HA 4.720 4.720 4.555 0.165 RESID 111 (N): CA 53.030 53.030 54.255 -1.225 RESID 111 (N): H 8.540 8.540 8.342 0.198 RESID 112 (M): N 121.350 121.350 120.082 1.268 RESID 112 (M): HA 4.430 4.430 4.780 -0.350 RESID 112 (M): CA 55.380 55.380 54.855 0.526 RESID 112 (M): H 8.350 8.350 8.105 0.245 RESID 113 (K): N 122.440 122.440 122.224 0.216 RESID 113 (K): HA 4.240 4.240 4.625 -0.385 RESID 113 (K): CA 56.310 56.310 56.630 -0.320 RESID 113 (K): H 8.300 8.300 8.614 -0.314 RESID 114 (H): N 120.690 120.690 120.517 0.173 RESID 114 (H): HA 4.680 4.680 4.867 -0.187 RESID 114 (H): CA 55.240 55.240 55.079 0.161 RESID 114 (H): H 8.500 8.500 8.068 0.432 RESID 115 (V): N 122.760 122.760 118.287 4.473 RESID 115 (V): HA 4.080 4.080 5.015 -0.935 RESID 115 (V): CA 61.950 61.950 60.597 1.353 RESID 115 (V): H 8.180 8.180 9.005 -0.825 RESID 116 (A): N 128.280 128.280 122.383 5.897 RESID 116 (A): HA 4.290 4.290 5.168 -0.878 RESID 116 (A): CA 52.530 52.530 51.979 0.551 RESID 116 (A): H 8.460 8.460 8.960 -0.500 RESID 117 (G): N 108.690 108.690 107.866 0.824 RESID 117 (G): CA 45.040 45.040 45.003 0.037 RESID 117 (G): H 8.370 8.370 9.422 -1.052 RESID 118 (A): N 123.840 123.840 120.323 3.517 RESID 118 (A): HA 4.280 4.280 5.188 -0.908 RESID 118 (A): CA 52.410 52.410 52.303 0.107 RESID 118 (A): H 8.140 8.140 9.527 -1.387 RESID 119 (A): N 123.300 123.300 122.680 0.620 RESID 119 (A): HA 4.260 4.260 5.399 -1.139 RESID 119 (A): CA 52.320 52.320 51.862 0.458 RESID 119 (A): H 8.290 8.290 10.459 -2.169 RESID 120 (A): N 123.370 123.370 121.199 2.171 RESID 120 (A): HA 4.250 4.250 5.278 -1.028 RESID 120 (A): CA 52.290 52.290 52.141 0.149 RESID 120 (A): H 8.210 8.210 10.259 -2.049 RESID 121 (A): N 123.340 123.340 121.369 1.971 RESID 121 (A): HA 4.280 4.280 5.308 -1.028 RESID 121 (A): CA 52.600 52.600 51.753 0.847 RESID 121 (A): H 8.240 8.240 9.949 -1.709 RESID 122 (G): N 107.920 107.920 106.545 1.375 RESID 122 (G): CA 45.040 45.040 44.931 0.109 RESID 122 (G): H 8.270 8.270 9.579 -1.309 RESID 123 (A): N 123.510 123.510 121.603 1.907 RESID 123 (A): HA 4.340 4.340 4.647 -0.307 RESID 123 (A): CA 52.230 52.230 51.946 0.284 RESID 123 (A): H 8.060 8.060 8.033 0.027 RESID 124 (V): N 119.700 119.700 121.160 -1.460 RESID 124 (V): HA 4.100 4.100 4.401 -0.301 RESID 124 (V): CA 62.240 62.240 61.684 0.556 RESID 124 (V): H 8.130 8.130 8.164 -0.034 RESID 125 (V): N 124.750 124.750 124.531 0.219 RESID 125 (V): HA 4.080 4.080 4.312 -0.232 RESID 125 (V): CA 62.520 62.520 62.355 0.165 RESID 125 (V): H 8.260 8.260 8.394 -0.134 RESID 126 (G): N 113.270 113.270 113.329 -0.059 RESID 126 (G): CA 45.240 45.240 45.230 0.010 RESID 126 (G): H 8.550 8.550 8.496 0.054 RESID 127 (G): N 108.440 108.440 108.131 0.309 RESID 127 (G): CA 45.260 45.260 45.616 -0.356 RESID 127 (G): H 8.260 8.260 8.596 -0.336 RESID 128 (L): N 121.690 121.690 119.945 1.745 RESID 128 (L): HA 4.350 4.350 4.718 -0.368 RESID 128 (L): CA 54.850 54.850 55.063 -0.213 RESID 128 (L): H 8.200 8.200 7.849 0.351 RESID 129 (G): N 109.760 109.760 106.251 3.509 RESID 129 (G): CA 46.130 46.130 44.294 1.836 RESID 129 (G): H 8.510 8.510 7.966 0.543 RESID 130 (G): N 109.030 109.030 108.616 0.414 RESID 130 (G): CA 45.090 45.090 44.542 0.548 RESID 130 (G): H 8.330 8.330 7.385 0.945 RESID 131 (Y): N 117.720 117.720 119.096 -1.376 RESID 131 (Y): HA 4.450 4.450 4.695 -0.245 RESID 131 (Y): CA 58.020 58.020 55.602 2.417 RESID 131 (Y): H 7.750 7.750 7.552 0.198 RESID 132 (M): N 121.170 121.170 124.094 -2.924 RESID 132 (M): HA 4.520 4.520 4.661 -0.141 RESID 132 (M): CA 53.620 53.620 54.354 -0.734 RESID 132 (M): H 9.070 9.070 8.656 0.413 RESID 133 (L): N 121.230 121.230 123.219 -1.989 RESID 133 (L): HA 4.500 4.500 4.373 0.127 RESID 133 (L): CA 53.250 53.250 51.779 1.471 RESID 133 (L): H 8.060 8.060 7.937 0.123 RESID 134 (G): N 114.860 114.860 107.083 7.777 RESID 134 (G): CA 44.810 44.810 45.179 -0.369 RESID 134 (G): H 9.350 9.350 8.325 1.025 RESID 135 (S): N 113.130 113.130 113.043 0.087 RESID 135 (S): HA 4.440 4.440 4.544 -0.104 RESID 135 (S): CA 58.390 58.390 58.251 0.139 RESID 135 (S): H 8.290 8.290 8.573 -0.283 RESID 136 (V): N 121.920 121.920 121.942 -0.022 RESID 136 (V): HA 4.040 4.040 4.464 -0.424 RESID 136 (V): CA 64.070 64.070 61.899 2.171 RESID 136 (V): H 8.460 8.460 7.940 0.520 RESID 137 (M): N 126.160 126.160 121.769 4.391 RESID 137 (M): HA 4.780 4.780 4.931 -0.151 RESID 137 (M): CA 53.730 53.730 55.396 -1.666 RESID 137 (M): H 8.860 8.860 8.065 0.795 RESID 138 (S): N 116.210 116.210 114.759 1.451 RESID 138 (S): HA 4.310 4.310 4.688 -0.378 RESID 138 (S): CA 58.660 58.660 58.069 0.591 RESID 138 (S): H 8.400 8.400 8.496 -0.096 RESID 139 (R): N 126.130 126.130 122.692 3.438 RESID 139 (R): HA 4.400 4.400 4.483 -0.083 RESID 139 (R): CA 54.970 54.970 55.441 -0.471 RESID 139 (R): H 8.620 8.620 7.911 0.709 RESID 140 (P): HA 4.360 4.360 4.502 -0.142 RESID 140 (P): CA 62.440 62.440 63.027 -0.587 RESID 141 (L): N 125.170 125.170 119.065 6.105 RESID 141 (L): HA 4.550 4.550 4.651 -0.101 RESID 141 (L): CA 54.310 54.310 54.657 -0.347 RESID 141 (L): H 8.680 8.680 8.271 0.409 RESID 142 (I): N 122.270 122.270 116.886 5.384 RESID 142 (I): HA 3.920 3.920 4.093 -0.173 RESID 142 (I): CA 59.500 59.500 59.747 -0.247 RESID 142 (I): H 6.950 6.950 7.309 -0.359 RESID 143 (H): N 121.930 121.930 127.652 -5.722 RESID 143 (H): HA 4.920 4.920 4.744 0.176 RESID 143 (H): CA 54.050 54.050 55.382 -1.332 RESID 143 (H): H 8.300 8.300 8.425 -0.125 RESID 144 (F): N 125.280 125.280 126.514 -1.234 RESID 144 (F): HA 4.200 4.200 4.372 -0.172 RESID 144 (F): CA 59.880 59.880 58.662 1.218 RESID 144 (F): H 10.290 10.290 8.436 1.854 RESID 145 (G): N 108.730 108.730 104.735 3.995 RESID 145 (G): CA 45.640 45.640 45.156 0.484 RESID 145 (G): H 9.010 9.010 8.505 0.505 RESID 146 (N): N 114.440 114.440 119.148 -4.708 RESID 146 (N): HA 4.840 4.840 4.990 -0.150 RESID 146 (N): CA 52.550 52.550 52.042 0.508 RESID 146 (N): H 7.260 7.260 8.059 -0.799 RESID 147 (D): N 123.420 123.420 119.638 3.782 RESID 147 (D): HA 4.410 4.410 4.583 -0.173 RESID 147 (D): CA 57.780 57.780 56.217 1.563 RESID 147 (D): H 8.960 8.960 8.695 0.265 RESID 148 (Y): N 120.140 120.140 121.503 -1.363 RESID 148 (Y): HA 4.200 4.200 4.185 0.015 RESID 148 (Y): CA 61.690 61.690 62.023 -0.333 RESID 148 (Y): H 8.370 8.370 8.332 0.038 RESID 149 (E): N 119.660 119.660 117.542 2.118 RESID 149 (E): HA 3.530 3.530 3.799 -0.269 RESID 149 (E): CA 59.790 59.790 59.236 0.554 RESID 149 (E): H 8.310 8.310 8.989 -0.679 RESID 150 (D): N 118.270 118.270 119.633 -1.363 RESID 150 (D): HA 4.680 4.680 4.400 0.280 RESID 150 (D): CA 58.530 58.530 56.876 1.654 RESID 150 (D): H 7.990 7.990 7.928 0.062 RESID 151 (R): N 120.120 120.120 119.754 0.366 RESID 151 (R): HA 3.980 3.980 3.907 0.073 RESID 151 (R): CA 59.400 59.400 59.060 0.340 RESID 151 (R): H 8.080 8.080 8.170 -0.090 RESID 152 (Y): N 121.190 121.190 120.916 0.274 RESID 152 (Y): HA 3.840 3.840 4.141 -0.301 RESID 152 (Y): CA 61.980 61.980 61.608 0.372 RESID 152 (Y): H 8.440 8.440 8.409 0.031 RESID 153 (Y): N 119.240 119.240 119.733 -0.493 RESID 153 (Y): HA 4.270 4.270 4.496 -0.226 RESID 153 (Y): CA 61.330 61.330 60.811 0.519 RESID 153 (Y): H 8.800 8.800 7.320 1.480 RESID 154 (R): N 116.780 116.780 117.065 -0.285 RESID 154 (R): HA 3.670 3.670 3.767 -0.097 RESID 154 (R): CA 59.750 59.750 58.605 1.145 RESID 154 (R): H 7.650 7.650 7.613 0.037 RESID 155 (E): N 115.760 115.760 119.503 -3.743 RESID 155 (E): HA 4.080 4.080 3.881 0.199 RESID 155 (E): CA 58.060 58.060 58.914 -0.854 RESID 155 (E): H 8.000 8.000 8.566 -0.566 RESID 156 (N): N 115.180 115.180 116.570 -1.390 RESID 156 (N): HA 4.610 4.610 4.794 -0.184 RESID 156 (N): CA 54.340 54.340 53.756 0.584 RESID 156 (N): H 7.550 7.550 7.650 -0.100 RESID 157 (M): N 119.090 119.090 120.108 -1.018 RESID 157 (M): HA 3.640 3.640 3.597 0.043 RESID 157 (M): CA 59.900 59.900 58.800 1.100 RESID 157 (M): H 7.550 7.550 7.474 0.076 RESID 158 (Y): N 114.330 114.330 113.571 0.759 RESID 158 (Y): HA 4.190 4.190 4.331 -0.141 RESID 158 (Y): CA 59.150 59.150 57.114 2.036 RESID 158 (Y): H 7.580 7.580 7.892 -0.312 RESID 159 (R): N 118.600 118.600 119.856 -1.256 RESID 159 (R): HA 4.050 4.050 3.728 0.322 RESID 159 (R): CA 56.310 56.310 57.248 -0.938 RESID 159 (R): H 7.540 7.540 7.528 0.012 RESID 160 (Y): N 119.820 119.820 115.012 4.808 RESID 160 (Y): HA 4.930 4.930 5.263 -0.333 RESID 160 (Y): CA 54.140 54.140 53.917 0.223 RESID 160 (Y): H 7.400 7.400 7.010 0.390 RESID 161 (P): HA 4.460 4.460 4.515 -0.055 RESID 161 (P): CA 63.580 63.580 62.770 0.810 RESID 162 (N): N 115.480 115.480 115.546 -0.066 RESID 162 (N): HA 4.670 4.670 4.806 -0.136 RESID 162 (N): CA 51.570 51.570 52.845 -1.275 RESID 162 (N): H 8.500 8.500 8.510 -0.010 RESID 163 (Q): N 112.870 112.870 120.552 -7.682 RESID 163 (Q): HA 4.530 4.530 4.551 -0.021 RESID 163 (Q): CA 54.240 54.240 55.422 -1.182 RESID 163 (Q): H 7.300 7.300 7.913 -0.613 RESID 164 (V): N 112.970 112.970 121.815 -8.845 RESID 164 (V): HA 4.920 4.920 4.348 0.572 RESID 164 (V): CA 58.770 58.770 60.975 -2.205 RESID 164 (V): H 8.610 8.610 8.180 0.430 RESID 165 (Y): N 121.190 121.190 123.691 -2.501 RESID 165 (Y): HA 5.570 5.570 4.654 0.916 RESID 165 (Y): CA 57.040 57.040 57.544 -0.504 RESID 165 (Y): H 8.430 8.430 8.718 -0.288 RESID 166 (Y): N 111.090 111.090 116.466 -5.376 RESID 166 (Y): HA 4.810 4.810 5.118 -0.308 RESID 166 (Y): CA 55.940 55.940 56.258 -0.318 RESID 166 (Y): H 8.550 8.550 7.653 0.897 RESID 167 (R): N 121.560 121.560 119.445 2.115 RESID 167 (R): CA 54.440 54.440 52.619 1.821 RESID 167 (R): H 8.450 8.450 8.668 -0.217 RESID 168 (P): HA 4.560 4.560 4.644 -0.084 RESID 168 (P): CA 63.550 63.550 62.751 0.799 RESID 169 (V): N 119.190 119.190 120.661 -1.471 RESID 169 (V): HA 4.220 4.220 4.225 -0.005 RESID 169 (V): CA 63.520 63.520 61.444 2.076 RESID 169 (V): H 8.580 8.580 7.990 0.590 RESID 170 (D): CA 54.400 54.400 55.856 -1.456 RESID 171 (Q): N 115.590 115.590 116.283 -0.693 RESID 171 (Q): H 8.220 8.220 8.272 -0.052 RESID 174 (N): CA 52.380 52.380 52.071 0.309 RESID 175 (Q): N 119.820 119.820 117.698 2.122 RESID 175 (Q): HA 2.980 2.980 3.807 -0.827 RESID 175 (Q): CA 59.070 59.070 59.128 -0.058 RESID 175 (Q): H 8.620 8.620 8.401 0.219 RESID 176 (N): N 117.320 117.320 118.361 -1.041 RESID 176 (N): HA 4.230 4.230 4.157 0.073 RESID 176 (N): CA 56.490 56.490 55.678 0.812 RESID 176 (N): H 8.400 8.400 8.427 -0.027 RESID 177 (N): N 118.470 118.470 119.451 -0.981 RESID 177 (N): HA 4.560 4.560 4.230 0.330 RESID 177 (N): CA 56.160 56.160 55.960 0.200 RESID 177 (N): H 8.590 8.590 8.004 0.586 RESID 178 (F): N 121.170 121.170 114.394 6.776 RESID 178 (F): HA 4.210 4.210 5.240 -1.030 RESID 178 (F): H 8.410 8.410 7.664 0.746 RESID 179 (V): N 120.330 120.330 121.028 -0.698 RESID 179 (V): HA 3.430 3.430 3.231 0.199 RESID 179 (V): CA 67.690 67.690 67.401 0.289 RESID 179 (V): H 8.900 8.900 7.630 1.270 RESID 180 (H): N 116.640 116.640 118.876 -2.236 RESID 180 (H): HA 4.310 4.310 4.076 0.234 RESID 180 (H): CA 59.330 59.330 60.178 -0.848 RESID 180 (H): H 8.370 8.370 8.067 0.303 RESID 181 (D): N 118.490 118.490 117.146 1.344 RESID 181 (D): HA 4.550 4.550 4.365 0.185 RESID 181 (D): CA 57.170 57.170 55.919 1.252 RESID 181 (D): H 7.480 7.480 8.271 -0.791 RESID 182 (C): N 119.320 119.320 119.730 -0.410 RESID 182 (C): HA 4.680 4.680 4.333 0.347 RESID 182 (C): CA 58.460 58.460 61.944 -3.484 RESID 182 (C): H 8.080 8.080 8.022 0.058 RESID 183 (V): N 124.480 124.480 118.909 5.571 RESID 183 (V): HA 3.650 3.650 3.555 0.095 RESID 183 (V): CA 66.410 66.410 67.115 -0.705 RESID 183 (V): H 9.170 9.170 7.473 1.697 RESID 184 (N): N 116.530 116.530 118.581 -2.051 RESID 184 (N): HA 4.280 4.280 4.316 -0.036 RESID 184 (N): CA 56.650 56.650 56.491 0.159 RESID 184 (N): H 7.640 7.640 7.359 0.281 RESID 185 (I): N 117.850 117.850 119.085 -1.235 RESID 185 (I): HA 3.710 3.710 3.567 0.143 RESID 185 (I): CA 62.260 62.260 65.624 -3.365 RESID 185 (I): H 8.630 8.630 8.288 0.342 RESID 186 (T): N 117.980 117.980 116.229 1.751 RESID 186 (T): HA 4.020 4.020 4.045 -0.025 RESID 186 (T): CA 68.820 68.820 67.444 1.377 RESID 186 (T): H 8.110 8.110 7.620 0.490 RESID 187 (V): N 120.320 120.320 121.669 -1.349 RESID 187 (V): HA 3.580 3.580 3.702 -0.122 RESID 187 (V): CA 67.780 67.780 66.862 0.918 RESID 187 (V): H 8.700 8.700 8.487 0.213 RESID 188 (K): N 120.350 120.350 118.529 1.821 RESID 188 (K): HA 4.010 4.010 4.047 -0.037 RESID 188 (K): CA 59.670 59.670 58.686 0.984 RESID 188 (K): H 7.790 7.790 7.619 0.171 RESID 189 (Q): N 115.390 115.390 114.692 0.698 RESID 189 (Q): HA 3.990 3.990 4.248 -0.258 RESID 189 (Q): CA 57.150 57.150 57.452 -0.302 RESID 189 (Q): H 8.140 8.140 7.581 0.559 RESID 190 (H): N 116.800 116.800 117.704 -0.904 RESID 190 (H): HA 4.560 4.560 4.528 0.032 RESID 190 (H): CA 58.100 58.100 58.217 -0.117 RESID 190 (H): H 7.800 7.800 8.112 -0.312 RESID 191 (T): N 110.420 110.420 112.114 -1.694 RESID 191 (T): HA 4.360 4.360 4.258 0.102 RESID 191 (T): CA 62.960 62.960 62.720 0.240 RESID 191 (T): H 7.910 7.910 8.155 -0.245 RESID 198 (G): N 108.970 108.970 109.253 -0.283 RESID 198 (G): CA 45.600 45.600 46.213 -0.613 RESID 198 (G): H 8.150 8.150 8.595 -0.445 RESID 199 (E): N 119.480 119.480 120.991 -1.511 RESID 199 (E): HA 4.210 4.210 4.402 -0.192 RESID 199 (E): CA 56.320 56.320 55.046 1.274 RESID 199 (E): H 8.000 8.000 7.851 0.149 RESID 200 (N): N 118.430 118.430 121.020 -2.590 RESID 200 (N): HA 4.580 4.580 4.584 -0.004 RESID 200 (N): CA 53.260 53.260 52.546 0.714 RESID 200 (N): H 8.410 8.410 8.250 0.160 RESID 201 (F): N 120.550 120.550 117.001 3.549 RESID 201 (F): HA 5.160 5.160 4.905 0.255 RESID 201 (F): CA 57.010 57.010 57.150 -0.140 RESID 201 (F): H 8.270 8.270 8.237 0.033 RESID 202 (T): N 115.550 115.550 113.220 2.330 RESID 202 (T): HA 4.640 4.640 4.730 -0.090 RESID 202 (T): CA 60.420 60.420 60.552 -0.132 RESID 202 (T): H 9.650 9.650 8.524 1.126 RESID 203 (E): N 119.810 119.810 120.866 -1.056 RESID 203 (E): HA 4.030 4.030 4.019 0.011 RESID 203 (E): CA 60.000 60.000 59.594 0.406 RESID 203 (E): H 9.090 9.090 8.932 0.158 RESID 204 (T): N 116.250 116.250 115.253 0.997 RESID 204 (T): HA 3.780 3.780 4.134 -0.354 RESID 204 (T): CA 66.760 66.760 65.233 1.527 RESID 204 (T): H 7.940 7.940 7.698 0.242 RESID 205 (D): N 119.350 119.350 122.399 -3.049 RESID 205 (D): HA 4.530 4.530 4.536 -0.006 RESID 205 (D): CA 58.190 58.190 57.686 0.504 RESID 205 (D): H 7.530 7.530 7.916 -0.386 RESID 206 (I): N 118.970 118.970 117.897 1.073 RESID 206 (I): HA 3.440 3.440 3.813 -0.373 RESID 206 (I): CA 64.700 64.700 63.792 0.908 RESID 206 (I): H 8.090 8.090 7.938 0.152 RESID 207 (K): N 119.450 119.450 120.246 -0.796 RESID 207 (K): HA 4.040 4.040 4.067 -0.027 RESID 207 (K): CA 59.270 59.270 59.154 0.116 RESID 207 (K): H 7.730 7.730 7.808 -0.078 RESID 208 (I): N 119.710 119.710 120.227 -0.517 RESID 208 (I): HA 3.590 3.590 3.838 -0.248 RESID 208 (I): CA 65.150 65.150 65.147 0.003 RESID 208 (I): H 7.950 7.950 7.319 0.631 RESID 209 (M): N 119.250 119.250 119.105 0.145 RESID 209 (M): HA 3.450 3.450 3.756 -0.306 RESID 209 (M): CA 60.010 60.010 59.377 0.632 RESID 209 (M): H 8.860 8.860 8.669 0.191 RESID 210 (E): N 117.310 117.310 117.103 0.207 RESID 210 (E): HA 3.610 3.610 4.023 -0.413 RESID 210 (E): CA 60.730 60.730 59.314 1.416 RESID 210 (E): H 8.530 8.530 7.893 0.637 RESID 211 (R): N 117.840 117.840 119.797 -1.957 RESID 211 (R): HA 4.150 4.150 4.064 0.086 RESID 211 (R): CA 58.550 58.550 58.752 -0.202 RESID 211 (R): H 7.190 7.190 7.780 -0.590 RESID 212 (V): N 120.270 120.270 120.207 0.063 RESID 212 (V): HA 3.470 3.470 3.533 -0.063 RESID 212 (V): CA 66.320 66.320 66.124 0.196 RESID 212 (V): H 8.290 8.290 8.105 0.185 RESID 213 (V): N 119.290 119.290 118.702 0.588 RESID 213 (V): HA 3.620 3.620 3.671 -0.051 RESID 213 (V): CA 66.230 66.230 66.322 -0.092 RESID 213 (V): H 9.090 9.090 7.407 1.683 RESID 214 (E): N 121.240 121.240 118.789 2.451 RESID 214 (E): HA 3.540 3.540 3.931 -0.391 RESID 214 (E): CA 61.010 61.010 59.426 1.584 RESID 214 (E): H 8.060 8.060 7.482 0.578 RESID 215 (Q): N 114.670 114.670 118.366 -3.696 RESID 215 (Q): HA 3.940 3.940 4.044 -0.104 RESID 215 (Q): CA 58.590 58.590 58.110 0.480 RESID 215 (Q): H 7.110 7.110 8.511 -1.401 RESID 216 (M): N 119.420 119.420 116.661 2.759 RESID 216 (M): HA 4.120 4.120 4.216 -0.096 RESID 216 (M): CA 59.800 59.800 58.675 1.125 RESID 216 (M): H 7.930 7.930 8.339 -0.409 RESID 217 (C): N 119.180 119.180 118.818 0.362 RESID 217 (C): HA 4.360 4.360 4.331 0.029 RESID 217 (C): CA 59.830 59.830 62.356 -2.526 RESID 217 (C): H 9.290 9.290 7.555 1.735 RESID 218 (I): N 123.830 123.830 119.937 3.893 RESID 218 (I): HA 3.480 3.480 3.869 -0.389 RESID 218 (I): CA 66.760 66.760 64.461 2.299 RESID 218 (I): H 8.290 8.290 7.605 0.685 RESID 219 (T): N 118.510 118.510 115.140 3.370 RESID 219 (T): HA 3.880 3.880 3.957 -0.077 RESID 219 (T): CA 67.270 67.270 66.371 0.899 RESID 219 (T): H 8.040 8.040 8.349 -0.309 RESID 220 (Q): N 122.470 122.470 118.894 3.576 RESID 220 (Q): HA 3.620 3.620 4.044 -0.424 RESID 220 (Q): CA 58.570 58.570 58.361 0.209 RESID 220 (Q): H 8.800 8.800 7.778 1.022 RESID 221 (Y): N 120.710 120.710 122.005 -1.295 RESID 221 (Y): HA 2.880 2.880 4.289 -1.409 RESID 221 (Y): CA 62.150 62.150 61.869 0.281 RESID 221 (Y): H 8.580 8.580 8.461 0.119 RESID 222 (Q): N 119.940 119.940 117.091 2.849 RESID 222 (Q): HA 3.700 3.700 3.702 -0.002 RESID 222 (Q): CA 59.080 59.080 59.493 -0.413 RESID 222 (Q): H 8.190 8.190 8.367 -0.177 RESID 223 (R): N 119.010 119.010 118.847 0.163 RESID 223 (R): HA 3.950 3.950 4.345 -0.395 RESID 223 (R): CA 59.290 59.290 58.600 0.690 RESID 223 (R): H 8.040 8.040 7.390 0.650 RESID 224 (E): N 117.730 117.730 120.094 -2.364 RESID 224 (E): HA 4.000 4.000 4.053 -0.053 RESID 224 (E): CA 57.720 57.720 59.247 -1.527 RESID 224 (E): H 8.300 8.300 8.535 -0.235 RESID 225 (S): N 115.010 115.010 114.915 0.095 RESID 225 (S): HA 3.940 3.940 4.037 -0.097 RESID 225 (S): CA 61.080 61.080 61.068 0.012 RESID 225 (S): H 8.300 8.300 7.931 0.369 RESID 226 (Q): N 120.360 120.360 120.976 -0.616 RESID 226 (Q): HA 4.120 4.120 4.152 -0.032 RESID 226 (Q): CA 57.900 57.900 58.860 -0.960 RESID 226 (Q): H 7.610 7.610 7.605 0.005 RESID 227 (A): N 120.990 120.990 120.563 0.427 RESID 227 (A): HA 4.140 4.140 4.156 -0.016 RESID 227 (A): CA 53.870 53.870 54.126 -0.256 RESID 227 (A): H 7.590 7.590 8.331 -0.741 RESID 228 (Y): N 118.640 118.640 118.992 -0.352 RESID 228 (Y): HA 4.210 4.210 4.042 0.168 RESID 228 (Y): CA 59.880 59.880 61.365 -1.485 RESID 228 (Y): H 7.910 7.910 7.920 -0.010 RESID 229 (Y): N 118.590 118.590 114.509 4.081 RESID 229 (Y): HA 4.340 4.340 4.296 0.044 RESID 229 (Y): CA 59.080 59.080 61.267 -2.187 RESID 229 (Y): H 7.860 7.860 7.544 0.316 RESID 230 (Q): N 119.830 119.830 113.572 6.258 RESID 230 (Q): HA 4.210 4.210 3.916 0.294 RESID 230 (Q): CA 56.230 56.230 56.667 -0.437 RESID 230 (Q): H 7.910 7.910 7.795 0.115 RESID 231 (R): N 120.870 120.870 121.168 -0.298 RESID 231 (R): HA 4.220 4.220 4.346 -0.126 RESID 231 (R): CA 56.720 56.720 56.517 0.203 RESID 231 (R): H 7.970 7.970 8.014 -0.044 RESID 232 (G): N 109.490 109.490 112.748 -3.258 RESID 232 (G): CA 45.090 45.090 45.007 0.083 RESID 233 (A): N 124.100 124.100 126.592 -2.492 RESID 233 (A): HA 4.340 4.340 4.759 -0.419 RESID 233 (A): CA 52.330 52.330 51.504 0.826 RESID 233 (A): H 8.070 8.070 8.461 -0.391 N HA C CA CB H RESID 94 (L): -3.376 0.008 ----- -0.221 ----- -0.134 RESID 95 (V): -4.201 -0.150 ----- 1.992 ----- 0.186 RESID 96 (P): ----- -0.194 ----- 0.304 ----- ----- RESID 97 (R): -2.284 -0.268 ----- 0.484 ----- 0.157 RESID 98 (G): -0.390 ----- ----- 0.355 ----- -0.030 RESID 99 (S): -1.416 -0.407 ----- 0.518 ----- -0.287 RESID 100 (H): 0.548 -0.114 ----- -0.109 ----- 0.333 RESID 101 (M): -1.315 -0.116 ----- 0.355 ----- -0.127 RESID 102 (S): -3.174 -0.183 ----- 0.086 ----- -0.031 RESID 103 (N): -0.182 -0.092 ----- -0.661 ----- -0.124 RESID 104 (K): -0.612 -0.195 ----- -0.893 ----- -0.270 RESID 105 (P): ----- -0.182 ----- 0.316 ----- ----- RESID 106 (S): 3.091 -0.552 ----- 0.825 ----- 0.201 RESID 107 (K): 3.160 -0.201 ----- 0.453 ----- -0.106 RESID 108 (P): ----- -0.062 ----- -0.139 ----- ----- RESID 109 (K): 2.149 -0.116 ----- 0.688 ----- 0.470 RESID 110 (T): 3.749 0.302 ----- -0.888 ----- -0.198 RESID 111 (N): 1.924 0.165 ----- -1.225 ----- 0.198 RESID 112 (M): 1.268 -0.350 ----- 0.526 ----- 0.245 RESID 113 (K): 0.216 -0.385 ----- -0.320 ----- -0.314 RESID 114 (H): 0.173 -0.187 ----- 0.161 ----- 0.432 RESID 115 (V): 4.473 -0.935 ----- 1.353 ----- -0.825 RESID 116 (A): 5.897 -0.878 ----- 0.551 ----- -0.500 RESID 117 (G): 0.824 ----- ----- 0.037 ----- -1.052 RESID 118 (A): 3.517 -0.908 ----- 0.107 ----- -1.387 RESID 119 (A): 0.620 -1.139 ----- 0.458 ----- -2.169 RESID 120 (A): 2.171 -1.028 ----- 0.149 ----- -2.049 RESID 121 (A): 1.971 -1.028 ----- 0.847 ----- -1.709 RESID 122 (G): 1.375 ----- ----- 0.109 ----- -1.309 RESID 123 (A): 1.907 -0.307 ----- 0.284 ----- 0.027 RESID 124 (V): -1.460 -0.301 ----- 0.556 ----- -0.034 RESID 125 (V): 0.219 -0.232 ----- 0.165 ----- -0.134 RESID 126 (G): -0.059 ----- ----- 0.010 ----- 0.054 RESID 127 (G): 0.309 ----- ----- -0.356 ----- -0.336 RESID 128 (L): 1.745 -0.368 ----- -0.213 ----- 0.351 RESID 129 (G): 3.509 ----- ----- 1.836 ----- 0.543 RESID 130 (G): 0.414 ----- ----- 0.548 ----- 0.945 RESID 131 (Y): -1.376 -0.245 ----- 2.417 ----- 0.198 RESID 132 (M): -2.924 -0.141 ----- -0.734 ----- 0.413 RESID 133 (L): -1.989 0.127 ----- 1.471 ----- 0.123 RESID 134 (G): 7.777 ----- ----- -0.369 ----- 1.025 RESID 135 (S): 0.087 -0.104 ----- 0.139 ----- -0.283 RESID 136 (V): -0.022 -0.424 ----- 2.171 ----- 0.520 RESID 137 (M): 4.391 -0.151 ----- -1.666 ----- 0.795 RESID 138 (S): 1.451 -0.378 ----- 0.591 ----- -0.096 RESID 139 (R): 3.438 -0.083 ----- -0.471 ----- 0.709 RESID 140 (P): ----- -0.142 ----- -0.587 ----- ----- RESID 141 (L): 6.105 -0.101 ----- -0.347 ----- 0.409 RESID 142 (I): 5.384 -0.173 ----- -0.247 ----- -0.359 RESID 143 (H): -5.722 0.176 ----- -1.332 ----- -0.125 RESID 144 (F): -1.234 -0.172 ----- 1.218 ----- 1.854 RESID 145 (G): 3.995 ----- ----- 0.484 ----- 0.505 RESID 146 (N): -4.708 -0.150 ----- 0.508 ----- -0.799 RESID 147 (D): 3.782 -0.173 ----- 1.563 ----- 0.265 RESID 148 (Y): -1.363 0.015 ----- -0.333 ----- 0.038 RESID 149 (E): 2.118 -0.269 ----- 0.554 ----- -0.679 RESID 150 (D): -1.363 0.280 ----- 1.654 ----- 0.062 RESID 151 (R): 0.366 0.073 ----- 0.340 ----- -0.090 RESID 152 (Y): 0.274 -0.301 ----- 0.372 ----- 0.031 RESID 153 (Y): -0.493 -0.226 ----- 0.519 ----- 1.480 RESID 154 (R): -0.285 -0.097 ----- 1.145 ----- 0.037 RESID 155 (E): -3.743 0.199 ----- -0.854 ----- -0.566 RESID 156 (N): -1.390 -0.184 ----- 0.584 ----- -0.100 RESID 157 (M): -1.018 0.043 ----- 1.100 ----- 0.076 RESID 158 (Y): 0.759 -0.141 ----- 2.036 ----- -0.312 RESID 159 (R): -1.256 0.322 ----- -0.938 ----- 0.012 RESID 160 (Y): 4.808 -0.333 ----- 0.223 ----- 0.390 RESID 161 (P): ----- -0.055 ----- 0.810 ----- ----- RESID 162 (N): -0.066 -0.136 ----- -1.275 ----- -0.010 RESID 163 (Q): -7.682 -0.021 ----- -1.182 ----- -0.613 RESID 164 (V): -8.845 0.572 ----- -2.205 ----- 0.430 RESID 165 (Y): -2.501 0.916 ----- -0.504 ----- -0.288 RESID 166 (Y): -5.376 -0.308 ----- -0.318 ----- 0.897 RESID 167 (R): 2.115 ----- ----- 1.821 ----- -0.217 RESID 168 (P): ----- -0.084 ----- 0.799 ----- ----- RESID 169 (V): -1.471 -0.005 ----- 2.076 ----- 0.590 RESID 170 (D): ----- ----- ----- -1.456 ----- ----- RESID 171 (Q): -0.693 ----- ----- ----- ----- -0.052 RESID 174 (N): ----- ----- ----- 0.309 ----- ----- RESID 175 (Q): 2.122 -0.827 ----- -0.058 ----- 0.219 RESID 176 (N): -1.041 0.073 ----- 0.812 ----- -0.027 RESID 177 (N): -0.981 0.330 ----- 0.200 ----- 0.586 RESID 178 (F): 6.776 -1.030 ----- ----- ----- 0.746 RESID 179 (V): -0.698 0.199 ----- 0.289 ----- 1.270 RESID 180 (H): -2.236 0.234 ----- -0.848 ----- 0.303 RESID 181 (D): 1.344 0.185 ----- 1.252 ----- -0.791 RESID 182 (C): -0.410 0.347 ----- -3.484 ----- 0.058 RESID 183 (V): 5.571 0.095 ----- -0.705 ----- 1.697 RESID 184 (N): -2.051 -0.036 ----- 0.159 ----- 0.281 RESID 185 (I): -1.235 0.143 ----- -3.365 ----- 0.342 RESID 186 (T): 1.751 -0.025 ----- 1.377 ----- 0.490 RESID 187 (V): -1.349 -0.122 ----- 0.918 ----- 0.213 RESID 188 (K): 1.821 -0.037 ----- 0.984 ----- 0.171 RESID 189 (Q): 0.698 -0.258 ----- -0.302 ----- 0.559 RESID 190 (H): -0.904 0.032 ----- -0.117 ----- -0.312 RESID 191 (T): -1.694 0.102 ----- 0.240 ----- -0.245 RESID 198 (G): -0.283 ----- ----- -0.613 ----- -0.445 RESID 199 (E): -1.511 -0.192 ----- 1.274 ----- 0.149 RESID 200 (N): -2.590 -0.004 ----- 0.714 ----- 0.160 RESID 201 (F): 3.549 0.255 ----- -0.140 ----- 0.033 RESID 202 (T): 2.330 -0.090 ----- -0.132 ----- 1.126 RESID 203 (E): -1.056 0.011 ----- 0.406 ----- 0.158 RESID 204 (T): 0.997 -0.354 ----- 1.527 ----- 0.242 RESID 205 (D): -3.049 -0.006 ----- 0.504 ----- -0.386 RESID 206 (I): 1.073 -0.373 ----- 0.908 ----- 0.152 RESID 207 (K): -0.796 -0.027 ----- 0.116 ----- -0.078 RESID 208 (I): -0.517 -0.248 ----- 0.003 ----- 0.631 RESID 209 (M): 0.145 -0.306 ----- 0.632 ----- 0.191 RESID 210 (E): 0.207 -0.413 ----- 1.416 ----- 0.637 RESID 211 (R): -1.957 0.086 ----- -0.202 ----- -0.590 RESID 212 (V): 0.063 -0.063 ----- 0.196 ----- 0.185 RESID 213 (V): 0.588 -0.051 ----- -0.092 ----- 1.683 RESID 214 (E): 2.451 -0.391 ----- 1.584 ----- 0.578 RESID 215 (Q): -3.696 -0.104 ----- 0.480 ----- -1.401 RESID 216 (M): 2.759 -0.096 ----- 1.125 ----- -0.409 RESID 217 (C): 0.362 0.029 ----- -2.526 ----- 1.735 RESID 218 (I): 3.893 -0.389 ----- 2.299 ----- 0.685 RESID 219 (T): 3.370 -0.077 ----- 0.899 ----- -0.309 RESID 220 (Q): 3.576 -0.424 ----- 0.209 ----- 1.022 RESID 221 (Y): -1.295 -1.409 ----- 0.281 ----- 0.119 RESID 222 (Q): 2.849 -0.002 ----- -0.413 ----- -0.177 RESID 223 (R): 0.163 -0.395 ----- 0.690 ----- 0.650 RESID 224 (E): -2.364 -0.053 ----- -1.527 ----- -0.235 RESID 225 (S): 0.095 -0.097 ----- 0.012 ----- 0.369 RESID 226 (Q): -0.616 -0.032 ----- -0.960 ----- 0.005 RESID 227 (A): 0.427 -0.016 ----- -0.256 ----- -0.741 RESID 228 (Y): -0.352 0.168 ----- -1.485 ----- -0.010 RESID 229 (Y): 4.081 0.044 ----- -2.187 ----- 0.316 RESID 230 (Q): 6.258 0.294 ----- -0.437 ----- 0.115 RESID 231 (R): -0.298 -0.126 ----- 0.203 ----- -0.044 RESID 232 (G): -3.258 ----- ----- 0.083 ----- ----- RESID 233 (A): -2.492 -0.419 ----- 0.826 ----- -0.391 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 125 Average Difference: -0.297 +/- 2.818 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 141 Average Difference: 0.147 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 131 Average Difference: -0.168 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 125 Average Difference: -0.069 +/- 0.657 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 115.183 -4.593 RESID 93 (G): CA 45.090 45.090 44.554 0.536 RESID 93 (G): H 8.400 8.400 8.645 -0.245 RESID 94 (L): N 121.830 121.830 121.901 -0.071 RESID 94 (L): HA 4.350 4.350 4.098 0.252 RESID 94 (L): CA 54.930 54.930 55.419 -0.489 RESID 94 (L): H 8.090 8.090 8.514 -0.424 RESID 95 (V): N 123.650 123.650 120.902 2.748 RESID 95 (V): HA 4.390 4.390 4.313 0.077 RESID 95 (V): CA 59.790 59.790 60.223 -0.433 RESID 95 (V): H 8.190 8.190 7.772 0.418 RESID 96 (P): HA 4.400 4.400 4.731 -0.331 RESID 96 (P): CA 63.090 63.090 63.090 0.000 RESID 97 (R): N 122.070 122.070 119.486 2.584 RESID 97 (R): HA 4.300 4.300 4.379 -0.079 RESID 97 (R): CA 56.330 56.330 55.307 1.023 RESID 97 (R): H 8.480 8.480 8.302 0.178 RESID 98 (G): N 110.220 110.220 108.874 1.346 RESID 98 (G): CA 45.110 45.110 44.420 0.690 RESID 98 (G): H 8.450 8.450 8.328 0.122 RESID 99 (S): N 115.430 115.430 117.774 -2.344 RESID 99 (S): HA 4.410 4.410 4.545 -0.135 RESID 99 (S): CA 58.260 58.260 58.109 0.151 RESID 99 (S): H 8.210 8.210 8.139 0.071 RESID 100 (H): N 120.530 120.530 124.455 -3.925 RESID 100 (H): HA 4.710 4.710 4.820 -0.110 RESID 100 (H): CA 55.450 55.450 55.469 -0.019 RESID 100 (H): H 8.580 8.580 8.484 0.096 RESID 101 (M): N 121.880 121.880 121.784 0.096 RESID 101 (M): HA 4.470 4.470 4.880 -0.410 RESID 101 (M): CA 55.420 55.420 55.444 -0.024 RESID 101 (M): H 8.360 8.360 8.701 -0.341 RESID 102 (S): N 117.310 117.310 117.459 -0.149 RESID 102 (S): HA 4.440 4.440 4.577 -0.137 RESID 102 (S): CA 58.130 58.130 58.809 -0.679 RESID 102 (S): H 8.420 8.420 8.558 -0.138 RESID 103 (N): N 121.190 121.190 122.026 -0.836 RESID 103 (N): HA 4.720 4.720 4.884 -0.164 RESID 103 (N): CA 52.960 52.960 53.846 -0.886 RESID 103 (N): H 8.460 8.460 8.563 -0.103 RESID 104 (K): N 122.860 122.860 124.132 -1.272 RESID 104 (K): HA 4.590 4.590 4.697 -0.107 RESID 104 (K): CA 54.130 54.130 54.265 -0.135 RESID 104 (K): H 8.270 8.270 8.409 -0.139 RESID 105 (P): HA 4.450 4.450 4.557 -0.107 RESID 105 (P): CA 63.070 63.070 62.905 0.165 RESID 106 (S): N 117.030 117.030 115.319 1.711 RESID 106 (S): HA 4.430 4.430 4.083 0.347 RESID 106 (S): CA 58.040 58.040 58.979 -0.939 RESID 106 (S): H 8.460 8.460 8.407 0.053 RESID 107 (K): N 124.250 124.250 122.448 1.802 RESID 107 (K): HA 4.620 4.620 4.389 0.231 RESID 107 (K): CA 54.150 54.150 55.317 -1.167 RESID 107 (K): H 8.350 8.350 8.034 0.316 RESID 108 (P): HA 4.410 4.410 4.491 -0.081 RESID 108 (P): CA 63.010 63.010 63.171 -0.161 RESID 109 (K): N 122.100 122.100 120.484 1.616 RESID 109 (K): HA 4.330 4.330 4.461 -0.131 RESID 109 (K): CA 56.320 56.320 55.936 0.384 RESID 109 (K): H 8.520 8.520 8.270 0.250 RESID 110 (T): N 115.400 115.400 114.639 0.761 RESID 110 (T): HA 4.320 4.320 4.524 -0.203 RESID 110 (T): CA 61.600 61.600 61.143 0.457 RESID 110 (T): H 8.140 8.140 7.952 0.188 RESID 111 (N): N 121.410 121.410 122.716 -1.306 RESID 111 (N): HA 4.720 4.720 5.051 -0.331 RESID 111 (N): CA 53.030 53.030 53.205 -0.174 RESID 111 (N): H 8.540 8.540 8.513 0.027 RESID 112 (M): N 121.350 121.350 120.831 0.519 RESID 112 (M): HA 4.430 4.430 4.851 -0.421 RESID 112 (M): CA 55.380 55.380 55.113 0.267 RESID 112 (M): H 8.350 8.350 8.477 -0.127 RESID 113 (K): N 122.440 122.440 120.334 2.106 RESID 113 (K): HA 4.240 4.240 4.563 -0.323 RESID 113 (K): CA 56.310 56.310 55.898 0.413 RESID 113 (K): H 8.300 8.300 8.357 -0.057 RESID 114 (H): N 120.690 120.690 122.033 -1.343 RESID 114 (H): HA 4.680 4.680 4.938 -0.258 RESID 114 (H): CA 55.240 55.240 55.848 -0.608 RESID 114 (H): H 8.500 8.500 8.527 -0.027 RESID 115 (V): N 122.760 122.760 120.624 2.136 RESID 115 (V): HA 4.080 4.080 4.430 -0.350 RESID 115 (V): CA 61.950 61.950 61.588 0.362 RESID 115 (V): H 8.180 8.180 8.190 -0.010 RESID 116 (A): N 128.280 128.280 127.157 1.123 RESID 116 (A): HA 4.290 4.290 4.536 -0.246 RESID 116 (A): CA 52.530 52.530 51.714 0.816 RESID 116 (A): H 8.460 8.460 8.279 0.181 RESID 117 (G): N 108.690 108.690 108.237 0.453 RESID 117 (G): CA 45.040 45.040 45.589 -0.549 RESID 117 (G): H 8.370 8.370 10.079 -1.709 RESID 118 (A): N 123.840 123.840 123.608 0.232 RESID 118 (A): HA 4.280 4.280 5.395 -1.115 RESID 118 (A): CA 52.410 52.410 52.190 0.220 RESID 118 (A): H 8.140 8.140 10.390 -2.250 RESID 119 (A): N 123.300 123.300 125.229 -1.929 RESID 119 (A): HA 4.260 4.260 4.555 -0.295 RESID 119 (A): CA 52.320 52.320 52.124 0.196 RESID 119 (A): H 8.290 8.290 8.380 -0.090 RESID 120 (A): N 123.370 123.370 125.884 -2.514 RESID 120 (A): HA 4.250 4.250 4.922 -0.672 RESID 120 (A): CA 52.290 52.290 52.387 -0.097 RESID 120 (A): H 8.210 8.210 8.509 -0.299 RESID 121 (A): N 123.340 123.340 124.757 -1.417 RESID 121 (A): HA 4.280 4.280 4.897 -0.617 RESID 121 (A): CA 52.600 52.600 51.934 0.666 RESID 121 (A): H 8.240 8.240 8.323 -0.083 RESID 122 (G): N 107.920 107.920 106.533 1.387 RESID 122 (G): CA 45.040 45.040 45.638 -0.598 RESID 122 (G): H 8.270 8.270 10.273 -2.003 RESID 123 (A): N 123.510 123.510 121.868 1.642 RESID 123 (A): HA 4.340 4.340 4.687 -0.347 RESID 123 (A): CA 52.230 52.230 51.993 0.236 RESID 123 (A): H 8.060 8.060 8.060 -0.000 RESID 124 (V): N 119.700 119.700 121.326 -1.626 RESID 124 (V): HA 4.100 4.100 4.467 -0.367 RESID 124 (V): CA 62.240 62.240 61.935 0.305 RESID 124 (V): H 8.130 8.130 8.202 -0.072 RESID 125 (V): N 124.750 124.750 125.435 -0.685 RESID 125 (V): HA 4.080 4.080 4.415 -0.335 RESID 125 (V): CA 62.520 62.520 62.503 0.017 RESID 125 (V): H 8.260 8.260 8.494 -0.234 RESID 126 (G): N 113.270 113.270 113.579 -0.309 RESID 126 (G): CA 45.240 45.240 45.211 0.029 RESID 126 (G): H 8.550 8.550 8.312 0.238 RESID 127 (G): N 108.440 108.440 108.900 -0.460 RESID 127 (G): CA 45.260 45.260 44.401 0.859 RESID 127 (G): H 8.260 8.260 7.868 0.392 RESID 128 (L): N 121.690 121.690 116.494 5.196 RESID 128 (L): HA 4.350 4.350 4.608 -0.258 RESID 128 (L): CA 54.850 54.850 55.094 -0.244 RESID 128 (L): H 8.200 8.200 8.181 0.019 RESID 129 (G): N 109.760 109.760 106.784 2.976 RESID 129 (G): CA 46.130 46.130 44.229 1.901 RESID 129 (G): H 8.510 8.510 7.910 0.600 RESID 130 (G): N 109.030 109.030 109.744 -0.714 RESID 130 (G): CA 45.090 45.090 44.889 0.201 RESID 130 (G): H 8.330 8.330 7.332 0.998 RESID 131 (Y): N 117.720 117.720 120.505 -2.785 RESID 131 (Y): HA 4.450 4.450 4.645 -0.195 RESID 131 (Y): CA 58.020 58.020 55.069 2.951 RESID 131 (Y): H 7.750 7.750 7.789 -0.039 RESID 132 (M): N 121.170 121.170 125.437 -4.267 RESID 132 (M): HA 4.520 4.520 4.287 0.233 RESID 132 (M): CA 53.620 53.620 55.280 -1.660 RESID 132 (M): H 9.070 9.070 8.543 0.527 RESID 133 (L): N 121.230 121.230 127.609 -6.379 RESID 133 (L): HA 4.500 4.500 4.483 0.017 RESID 133 (L): CA 53.250 53.250 53.795 -0.546 RESID 133 (L): H 8.060 8.060 8.026 0.034 RESID 134 (G): N 114.860 114.860 113.106 1.754 RESID 134 (G): CA 44.810 44.810 45.258 -0.448 RESID 134 (G): H 9.350 9.350 8.823 0.527 RESID 135 (S): N 113.130 113.130 118.443 -5.313 RESID 135 (S): HA 4.440 4.440 4.378 0.062 RESID 135 (S): CA 58.390 58.390 59.863 -1.473 RESID 135 (S): H 8.290 8.290 8.843 -0.553 RESID 136 (V): N 121.920 121.920 118.754 3.166 RESID 136 (V): HA 4.040 4.040 4.392 -0.352 RESID 136 (V): CA 64.070 64.070 61.808 2.262 RESID 136 (V): H 8.460 8.460 7.757 0.703 RESID 137 (M): N 126.160 126.160 123.586 2.574 RESID 137 (M): HA 4.780 4.780 4.800 -0.020 RESID 137 (M): CA 53.730 53.730 56.106 -2.376 RESID 137 (M): H 8.860 8.860 8.134 0.726 RESID 138 (S): N 116.210 116.210 119.108 -2.898 RESID 138 (S): HA 4.310 4.310 4.743 -0.433 RESID 138 (S): CA 58.660 58.660 57.983 0.678 RESID 138 (S): H 8.400 8.400 8.526 -0.126 RESID 139 (R): N 126.130 126.130 123.128 3.002 RESID 139 (R): HA 4.400 4.400 4.357 0.043 RESID 139 (R): CA 54.970 54.970 55.308 -0.338 RESID 139 (R): H 8.620 8.620 8.010 0.610 RESID 140 (P): HA 4.360 4.360 4.502 -0.142 RESID 140 (P): CA 62.440 62.440 62.833 -0.393 RESID 141 (L): N 125.170 125.170 119.425 5.745 RESID 141 (L): HA 4.550 4.550 4.674 -0.124 RESID 141 (L): CA 54.310 54.310 54.965 -0.654 RESID 141 (L): H 8.680 8.680 8.105 0.575 RESID 142 (I): N 122.270 122.270 117.404 4.866 RESID 142 (I): HA 3.920 3.920 4.227 -0.307 RESID 142 (I): CA 59.500 59.500 60.293 -0.793 RESID 142 (I): H 6.950 6.950 7.378 -0.428 RESID 143 (H): N 121.930 121.930 127.664 -5.734 RESID 143 (H): HA 4.920 4.920 4.928 -0.008 RESID 143 (H): CA 54.050 54.050 54.922 -0.872 RESID 143 (H): H 8.300 8.300 8.862 -0.562 RESID 144 (F): N 125.280 125.280 127.009 -1.729 RESID 144 (F): HA 4.200 4.200 4.266 -0.066 RESID 144 (F): CA 59.880 59.880 59.581 0.299 RESID 144 (F): H 10.290 10.290 8.896 1.394 RESID 145 (G): N 108.730 108.730 105.919 2.811 RESID 145 (G): CA 45.640 45.640 45.279 0.361 RESID 145 (G): H 9.010 9.010 8.512 0.498 RESID 146 (N): N 114.440 114.440 120.703 -6.263 RESID 146 (N): HA 4.840 4.840 4.694 0.146 RESID 146 (N): CA 52.550 52.550 53.204 -0.654 RESID 146 (N): H 7.260 7.260 7.991 -0.731 RESID 147 (D): N 123.420 123.420 119.171 4.249 RESID 147 (D): HA 4.410 4.410 4.639 -0.229 RESID 147 (D): CA 57.780 57.780 56.594 1.186 RESID 147 (D): H 8.960 8.960 8.638 0.322 RESID 148 (Y): N 120.140 120.140 121.868 -1.728 RESID 148 (Y): HA 4.200 4.200 4.344 -0.144 RESID 148 (Y): CA 61.690 61.690 61.599 0.090 RESID 148 (Y): H 8.370 8.370 8.253 0.117 RESID 149 (E): N 119.660 119.660 118.161 1.499 RESID 149 (E): HA 3.530 3.530 3.955 -0.425 RESID 149 (E): CA 59.790 59.790 59.834 -0.044 RESID 149 (E): H 8.310 8.310 8.894 -0.584 RESID 150 (D): N 118.270 118.270 119.629 -1.359 RESID 150 (D): HA 4.680 4.680 4.209 0.471 RESID 150 (D): CA 58.530 58.530 57.018 1.512 RESID 150 (D): H 7.990 7.990 8.264 -0.274 RESID 151 (R): N 120.120 120.120 119.450 0.670 RESID 151 (R): HA 3.980 3.980 4.040 -0.060 RESID 151 (R): CA 59.400 59.400 58.750 0.650 RESID 151 (R): H 8.080 8.080 7.727 0.353 RESID 152 (Y): N 121.190 121.190 121.622 -0.432 RESID 152 (Y): HA 3.840 3.840 4.227 -0.387 RESID 152 (Y): CA 61.980 61.980 61.349 0.631 RESID 152 (Y): H 8.440 8.440 8.364 0.076 RESID 153 (Y): N 119.240 119.240 121.054 -1.814 RESID 153 (Y): HA 4.270 4.270 4.426 -0.156 RESID 153 (Y): CA 61.330 61.330 61.273 0.057 RESID 153 (Y): H 8.800 8.800 8.711 0.089 RESID 154 (R): N 116.780 116.780 118.248 -1.468 RESID 154 (R): HA 3.670 3.670 3.797 -0.127 RESID 154 (R): CA 59.750 59.750 59.201 0.549 RESID 154 (R): H 7.650 7.650 7.896 -0.246 RESID 155 (E): N 115.760 115.760 120.076 -4.316 RESID 155 (E): HA 4.080 4.080 4.041 0.039 RESID 155 (E): CA 58.060 58.060 59.231 -1.171 RESID 155 (E): H 8.000 8.000 8.282 -0.282 RESID 156 (N): N 115.180 115.180 116.412 -1.232 RESID 156 (N): HA 4.610 4.610 4.166 0.444 RESID 156 (N): CA 54.340 54.340 53.372 0.968 RESID 156 (N): H 7.550 7.550 8.152 -0.602 RESID 157 (M): N 119.090 119.090 119.042 0.048 RESID 157 (M): HA 3.640 3.640 3.458 0.182 RESID 157 (M): CA 59.900 59.900 58.105 1.795 RESID 157 (M): H 7.550 7.550 6.842 0.708 RESID 158 (Y): N 114.330 114.330 111.641 2.689 RESID 158 (Y): HA 4.190 4.190 4.280 -0.090 RESID 158 (Y): CA 59.150 59.150 58.473 0.677 RESID 158 (Y): H 7.580 7.580 7.202 0.378 RESID 159 (R): N 118.600 118.600 120.109 -1.509 RESID 159 (R): HA 4.050 4.050 3.850 0.200 RESID 159 (R): CA 56.310 56.310 57.413 -1.103 RESID 159 (R): H 7.540 7.540 6.725 0.815 RESID 160 (Y): N 119.820 119.820 113.689 6.131 RESID 160 (Y): HA 4.930 4.930 5.224 -0.294 RESID 160 (Y): CA 54.140 54.140 53.950 0.190 RESID 160 (Y): H 7.400 7.400 6.818 0.582 RESID 161 (P): HA 4.460 4.460 4.562 -0.102 RESID 161 (P): CA 63.580 63.580 62.870 0.710 RESID 162 (N): N 115.480 115.480 116.598 -1.118 RESID 162 (N): HA 4.670 4.670 4.797 -0.127 RESID 162 (N): CA 51.570 51.570 53.170 -1.600 RESID 162 (N): H 8.500 8.500 8.564 -0.064 RESID 163 (Q): N 112.870 112.870 119.767 -6.897 RESID 163 (Q): HA 4.530 4.530 4.262 0.268 RESID 163 (Q): CA 54.240 54.240 56.670 -2.430 RESID 163 (Q): H 7.300 7.300 7.799 -0.499 RESID 164 (V): N 112.970 112.970 118.898 -5.928 RESID 164 (V): HA 4.920 4.920 4.366 0.554 RESID 164 (V): CA 58.770 58.770 62.010 -3.240 RESID 164 (V): H 8.610 8.610 8.191 0.419 RESID 165 (Y): N 121.190 121.190 126.303 -5.113 RESID 165 (Y): HA 5.570 5.570 5.123 0.447 RESID 165 (Y): CA 57.040 57.040 57.011 0.028 RESID 165 (Y): H 8.430 8.430 8.846 -0.416 RESID 166 (Y): N 111.090 111.090 117.689 -6.599 RESID 166 (Y): HA 4.810 4.810 5.171 -0.361 RESID 166 (Y): CA 55.940 55.940 55.758 0.182 RESID 166 (Y): H 8.550 8.550 8.238 0.312 RESID 167 (R): N 121.560 121.560 119.643 1.917 RESID 167 (R): CA 54.440 54.440 52.449 1.991 RESID 167 (R): H 8.450 8.450 8.894 -0.444 RESID 168 (P): HA 4.560 4.560 4.718 -0.158 RESID 168 (P): CA 63.550 63.550 62.113 1.437 RESID 169 (V): N 119.190 119.190 120.027 -0.837 RESID 169 (V): HA 4.220 4.220 4.181 0.039 RESID 169 (V): CA 63.520 63.520 61.761 1.759 RESID 169 (V): H 8.580 8.580 8.087 0.493 RESID 170 (D): CA 54.400 54.400 52.758 1.643 RESID 171 (Q): N 115.590 115.590 119.312 -3.722 RESID 171 (Q): H 8.220 8.220 8.475 -0.255 RESID 174 (N): CA 52.380 52.380 52.129 0.251 RESID 175 (Q): N 119.820 119.820 117.669 2.151 RESID 175 (Q): HA 2.980 2.980 3.728 -0.748 RESID 175 (Q): CA 59.070 59.070 59.205 -0.135 RESID 175 (Q): H 8.620 8.620 8.473 0.147 RESID 176 (N): N 117.320 117.320 118.184 -0.864 RESID 176 (N): HA 4.230 4.230 4.213 0.017 RESID 176 (N): CA 56.490 56.490 55.477 1.013 RESID 176 (N): H 8.400 8.400 8.375 0.025 RESID 177 (N): N 118.470 118.470 118.890 -0.420 RESID 177 (N): HA 4.560 4.560 4.421 0.139 RESID 177 (N): CA 56.160 56.160 55.993 0.167 RESID 177 (N): H 8.590 8.590 8.154 0.436 RESID 178 (F): N 121.170 121.170 114.229 6.941 RESID 178 (F): HA 4.210 4.210 4.898 -0.688 RESID 178 (F): H 8.410 8.410 7.665 0.745 RESID 179 (V): N 120.330 120.330 120.955 -0.625 RESID 179 (V): HA 3.430 3.430 3.177 0.253 RESID 179 (V): CA 67.690 67.690 67.571 0.119 RESID 179 (V): H 8.900 8.900 7.586 1.314 RESID 180 (H): N 116.640 116.640 119.412 -2.772 RESID 180 (H): HA 4.310 4.310 4.074 0.236 RESID 180 (H): CA 59.330 59.330 60.194 -0.864 RESID 180 (H): H 8.370 8.370 8.041 0.329 RESID 181 (D): N 118.490 118.490 119.104 -0.614 RESID 181 (D): HA 4.550 4.550 4.395 0.155 RESID 181 (D): CA 57.170 57.170 56.275 0.895 RESID 181 (D): H 7.480 7.480 7.859 -0.379 RESID 182 (C): N 119.320 119.320 120.690 -1.370 RESID 182 (C): HA 4.680 4.680 4.539 0.141 RESID 182 (C): CA 58.460 58.460 62.387 -3.927 RESID 182 (C): H 8.080 8.080 8.069 0.011 RESID 183 (V): N 124.480 124.480 118.955 5.525 RESID 183 (V): HA 3.650 3.650 3.589 0.061 RESID 183 (V): CA 66.410 66.410 67.204 -0.794 RESID 183 (V): H 9.170 9.170 7.706 1.464 RESID 184 (N): N 116.530 116.530 118.560 -2.030 RESID 184 (N): HA 4.280 4.280 4.354 -0.074 RESID 184 (N): CA 56.650 56.650 56.270 0.381 RESID 184 (N): H 7.640 7.640 7.332 0.308 RESID 185 (I): N 117.850 117.850 118.770 -0.920 RESID 185 (I): HA 3.710 3.710 3.640 0.070 RESID 185 (I): CA 62.260 62.260 64.401 -2.141 RESID 185 (I): H 8.630 8.630 8.385 0.245 RESID 186 (T): N 117.980 117.980 116.490 1.490 RESID 186 (T): HA 4.020 4.020 4.163 -0.143 RESID 186 (T): CA 68.820 68.820 66.843 1.978 RESID 186 (T): H 8.110 8.110 7.655 0.455 RESID 187 (V): N 120.320 120.320 120.707 -0.387 RESID 187 (V): HA 3.580 3.580 3.732 -0.152 RESID 187 (V): CA 67.780 67.780 66.342 1.438 RESID 187 (V): H 8.700 8.700 8.398 0.302 RESID 188 (K): N 120.350 120.350 120.996 -0.646 RESID 188 (K): HA 4.010 4.010 4.146 -0.136 RESID 188 (K): CA 59.670 59.670 59.060 0.610 RESID 188 (K): H 7.790 7.790 7.792 -0.002 RESID 189 (Q): N 115.390 115.390 115.814 -0.424 RESID 189 (Q): HA 3.990 3.990 4.183 -0.193 RESID 189 (Q): CA 57.150 57.150 57.846 -0.696 RESID 189 (Q): H 8.140 8.140 7.896 0.244 RESID 190 (H): N 116.800 116.800 117.364 -0.564 RESID 190 (H): HA 4.560 4.560 4.505 0.055 RESID 190 (H): CA 58.100 58.100 58.650 -0.550 RESID 190 (H): H 7.800 7.800 8.001 -0.201 RESID 191 (T): N 110.420 110.420 111.469 -1.049 RESID 191 (T): HA 4.360 4.360 4.271 0.089 RESID 191 (T): CA 62.960 62.960 61.936 1.024 RESID 191 (T): H 7.910 7.910 8.119 -0.209 RESID 198 (G): N 108.970 108.970 109.790 -0.820 RESID 198 (G): CA 45.600 45.600 46.295 -0.695 RESID 198 (G): H 8.150 8.150 8.624 -0.474 RESID 199 (E): N 119.480 119.480 121.244 -1.764 RESID 199 (E): HA 4.210 4.210 4.411 -0.201 RESID 199 (E): CA 56.320 56.320 55.450 0.869 RESID 199 (E): H 8.000 8.000 7.861 0.139 RESID 200 (N): N 118.430 118.430 121.532 -3.102 RESID 200 (N): HA 4.580 4.580 4.438 0.142 RESID 200 (N): CA 53.260 53.260 52.534 0.726 RESID 200 (N): H 8.410 8.410 8.080 0.330 RESID 201 (F): N 120.550 120.550 117.649 2.901 RESID 201 (F): HA 5.160 5.160 4.834 0.326 RESID 201 (F): CA 57.010 57.010 56.668 0.342 RESID 201 (F): H 8.270 8.270 8.126 0.144 RESID 202 (T): N 115.550 115.550 117.427 -1.877 RESID 202 (T): HA 4.640 4.640 4.287 0.353 RESID 202 (T): CA 60.420 60.420 60.978 -0.558 RESID 202 (T): H 9.650 9.650 8.448 1.202 RESID 203 (E): N 119.810 119.810 125.097 -5.287 RESID 203 (E): HA 4.030 4.030 4.055 -0.025 RESID 203 (E): CA 60.000 60.000 59.273 0.727 RESID 203 (E): H 9.090 9.090 8.896 0.194 RESID 204 (T): N 116.250 116.250 114.965 1.285 RESID 204 (T): HA 3.780 3.780 4.040 -0.260 RESID 204 (T): CA 66.760 66.760 66.551 0.209 RESID 204 (T): H 7.940 7.940 7.586 0.354 RESID 205 (D): N 119.350 119.350 122.320 -2.970 RESID 205 (D): HA 4.530 4.530 4.435 0.095 RESID 205 (D): CA 58.190 58.190 57.248 0.942 RESID 205 (D): H 7.530 7.530 7.494 0.036 RESID 206 (I): N 118.970 118.970 117.968 1.002 RESID 206 (I): HA 3.440 3.440 3.820 -0.380 RESID 206 (I): CA 64.700 64.700 64.042 0.658 RESID 206 (I): H 8.090 8.090 8.118 -0.028 RESID 207 (K): N 119.450 119.450 119.614 -0.164 RESID 207 (K): HA 4.040 4.040 4.219 -0.179 RESID 207 (K): CA 59.270 59.270 59.158 0.112 RESID 207 (K): H 7.730 7.730 7.468 0.262 RESID 208 (I): N 119.710 119.710 120.175 -0.465 RESID 208 (I): HA 3.590 3.590 3.775 -0.185 RESID 208 (I): CA 65.150 65.150 65.096 0.054 RESID 208 (I): H 7.950 7.950 7.325 0.625 RESID 209 (M): N 119.250 119.250 116.916 2.334 RESID 209 (M): HA 3.450 3.450 3.842 -0.392 RESID 209 (M): CA 60.010 60.010 57.156 2.854 RESID 209 (M): H 8.860 8.860 8.158 0.702 RESID 210 (E): N 117.310 117.310 117.887 -0.577 RESID 210 (E): HA 3.610 3.610 3.812 -0.202 RESID 210 (E): CA 60.730 60.730 59.120 1.610 RESID 210 (E): H 8.530 8.530 7.910 0.620 RESID 211 (R): N 117.840 117.840 119.445 -1.605 RESID 211 (R): HA 4.150 4.150 4.008 0.142 RESID 211 (R): CA 58.550 58.550 58.951 -0.401 RESID 211 (R): H 7.190 7.190 7.835 -0.645 RESID 212 (V): N 120.270 120.270 120.240 0.030 RESID 212 (V): HA 3.470 3.470 3.516 -0.046 RESID 212 (V): CA 66.320 66.320 65.755 0.565 RESID 212 (V): H 8.290 8.290 7.641 0.649 RESID 213 (V): N 119.290 119.290 119.303 -0.013 RESID 213 (V): HA 3.620 3.620 3.669 -0.049 RESID 213 (V): CA 66.230 66.230 66.747 -0.517 RESID 213 (V): H 9.090 9.090 7.545 1.545 RESID 214 (E): N 121.240 121.240 118.411 2.829 RESID 214 (E): HA 3.540 3.540 3.946 -0.406 RESID 214 (E): CA 61.010 61.010 59.433 1.577 RESID 214 (E): H 8.060 8.060 7.637 0.423 RESID 215 (Q): N 114.670 114.670 118.596 -3.926 RESID 215 (Q): HA 3.940 3.940 3.971 -0.031 RESID 215 (Q): CA 58.590 58.590 58.545 0.045 RESID 215 (Q): H 7.110 7.110 8.559 -1.449 RESID 216 (M): N 119.420 119.420 115.215 4.205 RESID 216 (M): HA 4.120 4.120 4.445 -0.325 RESID 216 (M): CA 59.800 59.800 58.328 1.472 RESID 216 (M): H 7.930 7.930 8.151 -0.221 RESID 217 (C): N 119.180 119.180 119.643 -0.463 RESID 217 (C): HA 4.360 4.360 4.310 0.050 RESID 217 (C): CA 59.830 59.830 62.510 -2.680 RESID 217 (C): H 9.290 9.290 7.338 1.952 RESID 218 (I): N 123.830 123.830 119.918 3.912 RESID 218 (I): HA 3.480 3.480 3.884 -0.404 RESID 218 (I): CA 66.760 66.760 64.763 1.997 RESID 218 (I): H 8.290 8.290 8.623 -0.333 RESID 219 (T): N 118.510 118.510 115.778 2.732 RESID 219 (T): HA 3.880 3.880 4.222 -0.342 RESID 219 (T): CA 67.270 67.270 65.689 1.581 RESID 219 (T): H 8.040 8.040 7.797 0.243 RESID 220 (Q): N 122.470 122.470 119.258 3.212 RESID 220 (Q): HA 3.620 3.620 4.046 -0.426 RESID 220 (Q): CA 58.570 58.570 58.400 0.170 RESID 220 (Q): H 8.800 8.800 7.872 0.928 RESID 221 (Y): N 120.710 120.710 122.138 -1.428 RESID 221 (Y): HA 2.880 2.880 4.215 -1.335 RESID 221 (Y): CA 62.150 62.150 61.946 0.204 RESID 221 (Y): H 8.580 8.580 8.509 0.071 RESID 222 (Q): N 119.940 119.940 117.585 2.355 RESID 222 (Q): HA 3.700 3.700 3.668 0.032 RESID 222 (Q): CA 59.080 59.080 60.038 -0.958 RESID 222 (Q): H 8.190 8.190 8.532 -0.342 RESID 223 (R): N 119.010 119.010 119.266 -0.256 RESID 223 (R): HA 3.950 3.950 4.022 -0.072 RESID 223 (R): CA 59.290 59.290 59.030 0.260 RESID 223 (R): H 8.040 8.040 7.554 0.486 RESID 224 (E): N 117.730 117.730 119.491 -1.761 RESID 224 (E): HA 4.000 4.000 3.993 0.007 RESID 224 (E): CA 57.720 57.720 59.375 -1.655 RESID 224 (E): H 8.300 8.300 8.539 -0.239 RESID 225 (S): N 115.010 115.010 114.692 0.318 RESID 225 (S): HA 3.940 3.940 3.947 -0.007 RESID 225 (S): CA 61.080 61.080 61.502 -0.421 RESID 225 (S): H 8.300 8.300 8.343 -0.043 RESID 226 (Q): N 120.360 120.360 122.214 -1.854 RESID 226 (Q): HA 4.120 4.120 4.107 0.013 RESID 226 (Q): CA 57.900 57.900 58.764 -0.864 RESID 226 (Q): H 7.610 7.610 7.557 0.053 RESID 227 (A): N 120.990 120.990 119.817 1.173 RESID 227 (A): HA 4.140 4.140 4.201 -0.061 RESID 227 (A): CA 53.870 53.870 53.671 0.199 RESID 227 (A): H 7.590 7.590 8.032 -0.442 RESID 228 (Y): N 118.640 118.640 118.942 -0.302 RESID 228 (Y): HA 4.210 4.210 3.994 0.216 RESID 228 (Y): CA 59.880 59.880 61.712 -1.833 RESID 228 (Y): H 7.910 7.910 7.717 0.193 RESID 229 (Y): N 118.590 118.590 115.454 3.136 RESID 229 (Y): HA 4.340 4.340 4.376 -0.036 RESID 229 (Y): CA 59.080 59.080 60.491 -1.411 RESID 229 (Y): H 7.860 7.860 7.444 0.416 RESID 230 (Q): N 119.830 119.830 118.380 1.450 RESID 230 (Q): HA 4.210 4.210 4.526 -0.316 RESID 230 (Q): CA 56.230 56.230 55.881 0.349 RESID 230 (Q): H 7.910 7.910 7.577 0.334 RESID 231 (R): N 120.870 120.870 118.205 2.665 RESID 231 (R): HA 4.220 4.220 4.445 -0.225 RESID 231 (R): CA 56.720 56.720 55.468 1.252 RESID 231 (R): H 7.970 7.970 8.292 -0.322 RESID 232 (G): N 109.490 109.490 109.310 0.180 RESID 232 (G): CA 45.090 45.090 44.898 0.192 RESID 233 (A): N 124.100 124.100 122.492 1.608 RESID 233 (A): HA 4.340 4.340 4.624 -0.284 RESID 233 (A): CA 52.330 52.330 51.331 0.999 RESID 233 (A): H 8.070 8.070 7.900 0.170 N HA C CA CB H RESID 94 (L): -0.071 0.252 ----- -0.489 ----- -0.424 RESID 95 (V): 2.748 0.077 ----- -0.433 ----- 0.418 RESID 96 (P): ----- -0.331 ----- 0.000 ----- ----- RESID 97 (R): 2.584 -0.079 ----- 1.023 ----- 0.178 RESID 98 (G): 1.346 ----- ----- 0.690 ----- 0.122 RESID 99 (S): -2.344 -0.135 ----- 0.151 ----- 0.071 RESID 100 (H): -3.925 -0.110 ----- -0.019 ----- 0.096 RESID 101 (M): 0.096 -0.410 ----- -0.024 ----- -0.341 RESID 102 (S): -0.149 -0.137 ----- -0.679 ----- -0.138 RESID 103 (N): -0.836 -0.164 ----- -0.886 ----- -0.103 RESID 104 (K): -1.272 -0.107 ----- -0.135 ----- -0.139 RESID 105 (P): ----- -0.107 ----- 0.165 ----- ----- RESID 106 (S): 1.711 0.347 ----- -0.939 ----- 0.053 RESID 107 (K): 1.802 0.231 ----- -1.167 ----- 0.316 RESID 108 (P): ----- -0.081 ----- -0.161 ----- ----- RESID 109 (K): 1.616 -0.131 ----- 0.384 ----- 0.250 RESID 110 (T): 0.761 -0.203 ----- 0.457 ----- 0.188 RESID 111 (N): -1.306 -0.331 ----- -0.174 ----- 0.027 RESID 112 (M): 0.519 -0.421 ----- 0.267 ----- -0.127 RESID 113 (K): 2.106 -0.323 ----- 0.413 ----- -0.057 RESID 114 (H): -1.343 -0.258 ----- -0.608 ----- -0.027 RESID 115 (V): 2.136 -0.350 ----- 0.362 ----- -0.010 RESID 116 (A): 1.123 -0.246 ----- 0.816 ----- 0.181 RESID 117 (G): 0.453 ----- ----- -0.549 ----- -1.709 RESID 118 (A): 0.232 -1.115 ----- 0.220 ----- -2.250 RESID 119 (A): -1.929 -0.295 ----- 0.196 ----- -0.090 RESID 120 (A): -2.514 -0.672 ----- -0.097 ----- -0.299 RESID 121 (A): -1.417 -0.617 ----- 0.666 ----- -0.083 RESID 122 (G): 1.387 ----- ----- -0.598 ----- -2.003 RESID 123 (A): 1.642 -0.347 ----- 0.236 ----- -0.000 RESID 124 (V): -1.626 -0.367 ----- 0.305 ----- -0.072 RESID 125 (V): -0.685 -0.335 ----- 0.017 ----- -0.234 RESID 126 (G): -0.309 ----- ----- 0.029 ----- 0.238 RESID 127 (G): -0.460 ----- ----- 0.859 ----- 0.392 RESID 128 (L): 5.196 -0.258 ----- -0.244 ----- 0.019 RESID 129 (G): 2.976 ----- ----- 1.901 ----- 0.600 RESID 130 (G): -0.714 ----- ----- 0.201 ----- 0.998 RESID 131 (Y): -2.785 -0.195 ----- 2.951 ----- -0.039 RESID 132 (M): -4.267 0.233 ----- -1.660 ----- 0.527 RESID 133 (L): -6.379 0.017 ----- -0.546 ----- 0.034 RESID 134 (G): 1.754 ----- ----- -0.448 ----- 0.527 RESID 135 (S): -5.313 0.062 ----- -1.473 ----- -0.553 RESID 136 (V): 3.166 -0.352 ----- 2.262 ----- 0.703 RESID 137 (M): 2.574 -0.020 ----- -2.376 ----- 0.726 RESID 138 (S): -2.898 -0.433 ----- 0.678 ----- -0.126 RESID 139 (R): 3.002 0.043 ----- -0.338 ----- 0.610 RESID 140 (P): ----- -0.142 ----- -0.393 ----- ----- RESID 141 (L): 5.745 -0.124 ----- -0.654 ----- 0.575 RESID 142 (I): 4.866 -0.307 ----- -0.793 ----- -0.428 RESID 143 (H): -5.734 -0.008 ----- -0.872 ----- -0.562 RESID 144 (F): -1.729 -0.066 ----- 0.299 ----- 1.394 RESID 145 (G): 2.811 ----- ----- 0.361 ----- 0.498 RESID 146 (N): -6.263 0.146 ----- -0.654 ----- -0.731 RESID 147 (D): 4.249 -0.229 ----- 1.186 ----- 0.322 RESID 148 (Y): -1.728 -0.144 ----- 0.090 ----- 0.117 RESID 149 (E): 1.499 -0.425 ----- -0.044 ----- -0.584 RESID 150 (D): -1.359 0.471 ----- 1.512 ----- -0.274 RESID 151 (R): 0.670 -0.060 ----- 0.650 ----- 0.353 RESID 152 (Y): -0.432 -0.387 ----- 0.631 ----- 0.076 RESID 153 (Y): -1.814 -0.156 ----- 0.057 ----- 0.089 RESID 154 (R): -1.468 -0.127 ----- 0.549 ----- -0.246 RESID 155 (E): -4.316 0.039 ----- -1.171 ----- -0.282 RESID 156 (N): -1.232 0.444 ----- 0.968 ----- -0.602 RESID 157 (M): 0.048 0.182 ----- 1.795 ----- 0.708 RESID 158 (Y): 2.689 -0.090 ----- 0.677 ----- 0.378 RESID 159 (R): -1.509 0.200 ----- -1.103 ----- 0.815 RESID 160 (Y): 6.131 -0.294 ----- 0.190 ----- 0.582 RESID 161 (P): ----- -0.102 ----- 0.710 ----- ----- RESID 162 (N): -1.118 -0.127 ----- -1.600 ----- -0.064 RESID 163 (Q): -6.897 0.268 ----- -2.430 ----- -0.499 RESID 164 (V): -5.928 0.554 ----- -3.240 ----- 0.419 RESID 165 (Y): -5.113 0.447 ----- 0.028 ----- -0.416 RESID 166 (Y): -6.599 -0.361 ----- 0.182 ----- 0.312 RESID 167 (R): 1.917 ----- ----- 1.991 ----- -0.444 RESID 168 (P): ----- -0.158 ----- 1.437 ----- ----- RESID 169 (V): -0.837 0.039 ----- 1.759 ----- 0.493 RESID 170 (D): ----- ----- ----- 1.643 ----- ----- RESID 171 (Q): -3.722 ----- ----- ----- ----- -0.255 RESID 174 (N): ----- ----- ----- 0.251 ----- ----- RESID 175 (Q): 2.151 -0.748 ----- -0.135 ----- 0.147 RESID 176 (N): -0.864 0.017 ----- 1.013 ----- 0.025 RESID 177 (N): -0.420 0.139 ----- 0.167 ----- 0.436 RESID 178 (F): 6.941 -0.688 ----- ----- ----- 0.745 RESID 179 (V): -0.625 0.253 ----- 0.119 ----- 1.314 RESID 180 (H): -2.772 0.236 ----- -0.864 ----- 0.329 RESID 181 (D): -0.614 0.155 ----- 0.895 ----- -0.379 RESID 182 (C): -1.370 0.141 ----- -3.927 ----- 0.011 RESID 183 (V): 5.525 0.061 ----- -0.794 ----- 1.464 RESID 184 (N): -2.030 -0.074 ----- 0.381 ----- 0.308 RESID 185 (I): -0.920 0.070 ----- -2.141 ----- 0.245 RESID 186 (T): 1.490 -0.143 ----- 1.978 ----- 0.455 RESID 187 (V): -0.387 -0.152 ----- 1.438 ----- 0.302 RESID 188 (K): -0.646 -0.136 ----- 0.610 ----- -0.002 RESID 189 (Q): -0.424 -0.193 ----- -0.696 ----- 0.244 RESID 190 (H): -0.564 0.055 ----- -0.550 ----- -0.201 RESID 191 (T): -1.049 0.089 ----- 1.024 ----- -0.209 RESID 198 (G): -0.820 ----- ----- -0.695 ----- -0.474 RESID 199 (E): -1.764 -0.201 ----- 0.869 ----- 0.139 RESID 200 (N): -3.102 0.142 ----- 0.726 ----- 0.330 RESID 201 (F): 2.901 0.326 ----- 0.342 ----- 0.144 RESID 202 (T): -1.877 0.353 ----- -0.558 ----- 1.202 RESID 203 (E): -5.287 -0.025 ----- 0.727 ----- 0.194 RESID 204 (T): 1.285 -0.260 ----- 0.209 ----- 0.354 RESID 205 (D): -2.970 0.095 ----- 0.942 ----- 0.036 RESID 206 (I): 1.002 -0.380 ----- 0.658 ----- -0.028 RESID 207 (K): -0.164 -0.179 ----- 0.112 ----- 0.262 RESID 208 (I): -0.465 -0.185 ----- 0.054 ----- 0.625 RESID 209 (M): 2.334 -0.392 ----- 2.854 ----- 0.702 RESID 210 (E): -0.577 -0.202 ----- 1.610 ----- 0.620 RESID 211 (R): -1.605 0.142 ----- -0.401 ----- -0.645 RESID 212 (V): 0.030 -0.046 ----- 0.565 ----- 0.649 RESID 213 (V): -0.013 -0.049 ----- -0.517 ----- 1.545 RESID 214 (E): 2.829 -0.406 ----- 1.577 ----- 0.423 RESID 215 (Q): -3.926 -0.031 ----- 0.045 ----- -1.449 RESID 216 (M): 4.205 -0.325 ----- 1.472 ----- -0.221 RESID 217 (C): -0.463 0.050 ----- -2.680 ----- 1.952 RESID 218 (I): 3.912 -0.404 ----- 1.997 ----- -0.333 RESID 219 (T): 2.732 -0.342 ----- 1.581 ----- 0.243 RESID 220 (Q): 3.212 -0.426 ----- 0.170 ----- 0.928 RESID 221 (Y): -1.428 -1.335 ----- 0.204 ----- 0.071 RESID 222 (Q): 2.355 0.032 ----- -0.958 ----- -0.342 RESID 223 (R): -0.256 -0.072 ----- 0.260 ----- 0.486 RESID 224 (E): -1.761 0.007 ----- -1.655 ----- -0.239 RESID 225 (S): 0.318 -0.007 ----- -0.421 ----- -0.043 RESID 226 (Q): -1.854 0.013 ----- -0.864 ----- 0.053 RESID 227 (A): 1.173 -0.061 ----- 0.199 ----- -0.442 RESID 228 (Y): -0.302 0.216 ----- -1.833 ----- 0.193 RESID 229 (Y): 3.136 -0.036 ----- -1.411 ----- 0.416 RESID 230 (Q): 1.450 -0.316 ----- 0.349 ----- 0.334 RESID 231 (R): 2.665 -0.225 ----- 1.252 ----- -0.322 RESID 232 (G): 0.180 ----- ----- 0.192 ----- ----- RESID 233 (A): 1.608 -0.284 ----- 0.999 ----- 0.170 DATA CS_STAT_INFO N RMS: 2.788 ppm Count: 125 Average Difference: 0.170 +/- 2.794 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 141 Average Difference: 0.107 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 131 Average Difference: -0.093 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 125 Average Difference: -0.104 +/- 0.592 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 112.844 -2.254 RESID 93 (G): CA 45.090 45.090 45.395 -0.305 RESID 93 (G): H 8.400 8.400 8.254 0.146 RESID 94 (L): N 121.830 121.830 123.142 -1.312 RESID 94 (L): HA 4.350 4.350 4.934 -0.584 RESID 94 (L): CA 54.930 54.930 53.630 1.300 RESID 94 (L): H 8.090 8.090 7.981 0.109 RESID 95 (V): N 123.650 123.650 120.383 3.267 RESID 95 (V): HA 4.390 4.390 4.482 -0.092 RESID 95 (V): CA 59.790 59.790 60.507 -0.717 RESID 95 (V): H 8.190 8.190 8.341 -0.151 RESID 96 (P): HA 4.400 4.400 4.553 -0.153 RESID 96 (P): CA 63.090 63.090 62.762 0.328 RESID 97 (R): N 122.070 122.070 123.627 -1.557 RESID 97 (R): HA 4.300 4.300 4.607 -0.307 RESID 97 (R): CA 56.330 56.330 56.108 0.222 RESID 97 (R): H 8.480 8.480 8.405 0.075 RESID 98 (G): N 110.220 110.220 111.165 -0.945 RESID 98 (G): CA 45.110 45.110 44.858 0.252 RESID 98 (G): H 8.450 8.450 8.335 0.115 RESID 99 (S): N 115.430 115.430 116.805 -1.375 RESID 99 (S): HA 4.410 4.410 4.711 -0.301 RESID 99 (S): CA 58.260 58.260 58.306 -0.046 RESID 99 (S): H 8.210 8.210 8.371 -0.161 RESID 100 (H): N 120.530 120.530 118.485 2.045 RESID 100 (H): HA 4.710 4.710 4.952 -0.242 RESID 100 (H): CA 55.450 55.450 55.768 -0.318 RESID 100 (H): H 8.580 8.580 7.956 0.624 RESID 101 (M): N 121.880 121.880 121.446 0.434 RESID 101 (M): HA 4.470 4.470 5.109 -0.639 RESID 101 (M): CA 55.420 55.420 54.724 0.696 RESID 101 (M): H 8.360 8.360 9.198 -0.838 RESID 102 (S): N 117.310 117.310 116.329 0.981 RESID 102 (S): HA 4.440 4.440 5.200 -0.760 RESID 102 (S): CA 58.130 58.130 57.599 0.531 RESID 102 (S): H 8.420 8.420 9.195 -0.775 RESID 103 (N): N 121.190 121.190 119.537 1.653 RESID 103 (N): HA 4.720 4.720 4.833 -0.113 RESID 103 (N): CA 52.960 52.960 53.774 -0.814 RESID 103 (N): H 8.460 8.460 8.654 -0.194 RESID 104 (K): N 122.860 122.860 121.176 1.684 RESID 104 (K): HA 4.590 4.590 4.581 0.009 RESID 104 (K): CA 54.130 54.130 55.050 -0.920 RESID 104 (K): H 8.270 8.270 8.424 -0.154 RESID 105 (P): HA 4.450 4.450 4.471 -0.021 RESID 105 (P): CA 63.070 63.070 63.046 0.024 RESID 106 (S): N 117.030 117.030 118.689 -1.659 RESID 106 (S): HA 4.430 4.430 4.679 -0.249 RESID 106 (S): CA 58.040 58.040 57.998 0.042 RESID 106 (S): H 8.460 8.460 8.398 0.062 RESID 107 (K): N 124.250 124.250 121.557 2.693 RESID 107 (K): HA 4.620 4.620 4.416 0.204 RESID 107 (K): CA 54.150 54.150 57.069 -2.919 RESID 107 (K): H 8.350 8.350 8.523 -0.173 RESID 108 (P): HA 4.410 4.410 4.526 -0.116 RESID 108 (P): CA 63.010 63.010 63.048 -0.038 RESID 109 (K): N 122.100 122.100 122.649 -0.549 RESID 109 (K): HA 4.330 4.330 4.508 -0.178 RESID 109 (K): CA 56.320 56.320 55.450 0.870 RESID 109 (K): H 8.520 8.520 8.182 0.338 RESID 110 (T): N 115.400 115.400 115.231 0.169 RESID 110 (T): HA 4.320 4.320 4.417 -0.097 RESID 110 (T): CA 61.600 61.600 61.410 0.189 RESID 110 (T): H 8.140 8.140 8.307 -0.167 RESID 111 (N): N 121.410 121.410 123.868 -2.458 RESID 111 (N): HA 4.720 4.720 4.893 -0.173 RESID 111 (N): CA 53.030 53.030 53.144 -0.114 RESID 111 (N): H 8.540 8.540 8.074 0.466 RESID 112 (M): N 121.350 121.350 123.819 -2.469 RESID 112 (M): HA 4.430 4.430 4.503 -0.073 RESID 112 (M): CA 55.380 55.380 54.994 0.386 RESID 112 (M): H 8.350 8.350 8.658 -0.308 RESID 113 (K): N 122.440 122.440 123.863 -1.423 RESID 113 (K): HA 4.240 4.240 4.472 -0.232 RESID 113 (K): CA 56.310 56.310 55.444 0.866 RESID 113 (K): H 8.300 8.300 7.806 0.494 RESID 114 (H): N 120.690 120.690 123.804 -3.114 RESID 114 (H): HA 4.680 4.680 4.537 0.143 RESID 114 (H): CA 55.240 55.240 55.743 -0.503 RESID 114 (H): H 8.500 8.500 8.257 0.243 RESID 115 (V): N 122.760 122.760 119.283 3.477 RESID 115 (V): HA 4.080 4.080 4.475 -0.395 RESID 115 (V): CA 61.950 61.950 61.553 0.397 RESID 115 (V): H 8.180 8.180 8.418 -0.238 RESID 116 (A): N 128.280 128.280 127.878 0.402 RESID 116 (A): HA 4.290 4.290 4.877 -0.587 RESID 116 (A): CA 52.530 52.530 51.486 1.044 RESID 116 (A): H 8.460 8.460 8.384 0.076 RESID 117 (G): N 108.690 108.690 106.910 1.780 RESID 117 (G): CA 45.040 45.040 44.335 0.705 RESID 117 (G): H 8.370 8.370 8.209 0.161 RESID 118 (A): N 123.840 123.840 126.453 -2.613 RESID 118 (A): HA 4.280 4.280 4.788 -0.508 RESID 118 (A): CA 52.410 52.410 52.065 0.345 RESID 118 (A): H 8.140 8.140 8.352 -0.212 RESID 119 (A): N 123.300 123.300 125.929 -2.629 RESID 119 (A): HA 4.260 4.260 4.588 -0.328 RESID 119 (A): CA 52.320 52.320 52.222 0.098 RESID 119 (A): H 8.290 8.290 8.278 0.012 RESID 120 (A): N 123.370 123.370 123.739 -0.369 RESID 120 (A): HA 4.250 4.250 4.722 -0.472 RESID 120 (A): CA 52.290 52.290 51.937 0.353 RESID 120 (A): H 8.210 8.210 8.460 -0.250 RESID 121 (A): N 123.340 123.340 124.788 -1.448 RESID 121 (A): HA 4.280 4.280 4.573 -0.293 RESID 121 (A): CA 52.600 52.600 52.010 0.590 RESID 121 (A): H 8.240 8.240 8.372 -0.132 RESID 122 (G): N 107.920 107.920 108.977 -1.057 RESID 122 (G): CA 45.040 45.040 45.352 -0.312 RESID 122 (G): H 8.270 8.270 10.069 -1.799 RESID 123 (A): N 123.510 123.510 122.502 1.008 RESID 123 (A): HA 4.340 4.340 4.565 -0.225 RESID 123 (A): CA 52.230 52.230 51.983 0.247 RESID 123 (A): H 8.060 8.060 8.088 -0.028 RESID 124 (V): N 119.700 119.700 123.073 -3.373 RESID 124 (V): HA 4.100 4.100 4.363 -0.263 RESID 124 (V): CA 62.240 62.240 62.152 0.088 RESID 124 (V): H 8.130 8.130 8.280 -0.150 RESID 125 (V): N 124.750 124.750 126.063 -1.313 RESID 125 (V): HA 4.080 4.080 4.285 -0.205 RESID 125 (V): CA 62.520 62.520 62.355 0.165 RESID 125 (V): H 8.260 8.260 8.406 -0.146 RESID 126 (G): N 113.270 113.270 113.543 -0.273 RESID 126 (G): CA 45.240 45.240 45.144 0.096 RESID 126 (G): H 8.550 8.550 8.670 -0.120 RESID 127 (G): N 108.440 108.440 107.484 0.956 RESID 127 (G): CA 45.260 45.260 45.464 -0.204 RESID 127 (G): H 8.260 8.260 8.364 -0.104 RESID 128 (L): N 121.690 121.690 117.530 4.160 RESID 128 (L): HA 4.350 4.350 4.746 -0.396 RESID 128 (L): CA 54.850 54.850 54.343 0.507 RESID 128 (L): H 8.200 8.200 8.040 0.161 RESID 129 (G): N 109.760 109.760 108.272 1.488 RESID 129 (G): CA 46.130 46.130 44.404 1.726 RESID 129 (G): H 8.510 8.510 7.995 0.515 RESID 130 (G): N 109.030 109.030 109.095 -0.065 RESID 130 (G): CA 45.090 45.090 44.730 0.360 RESID 130 (G): H 8.330 8.330 7.172 1.158 RESID 131 (Y): N 117.720 117.720 118.934 -1.214 RESID 131 (Y): HA 4.450 4.450 4.853 -0.403 RESID 131 (Y): CA 58.020 58.020 54.965 3.055 RESID 131 (Y): H 7.750 7.750 7.609 0.141 RESID 132 (M): N 121.170 121.170 123.403 -2.233 RESID 132 (M): HA 4.520 4.520 4.473 0.047 RESID 132 (M): CA 53.620 53.620 55.486 -1.866 RESID 132 (M): H 9.070 9.070 8.272 0.798 RESID 133 (L): N 121.230 121.230 128.214 -6.984 RESID 133 (L): HA 4.500 4.500 4.464 0.036 RESID 133 (L): CA 53.250 53.250 54.194 -0.944 RESID 133 (L): H 8.060 8.060 8.337 -0.277 RESID 134 (G): N 114.860 114.860 112.532 2.328 RESID 134 (G): CA 44.810 44.810 45.600 -0.790 RESID 134 (G): H 9.350 9.350 8.533 0.817 RESID 135 (S): N 113.130 113.130 114.150 -1.020 RESID 135 (S): HA 4.440 4.440 4.910 -0.470 RESID 135 (S): CA 58.390 58.390 57.834 0.556 RESID 135 (S): H 8.290 8.290 8.278 0.012 RESID 136 (V): N 121.920 121.920 118.904 3.016 RESID 136 (V): HA 4.040 4.040 4.603 -0.563 RESID 136 (V): CA 64.070 64.070 60.405 3.665 RESID 136 (V): H 8.460 8.460 8.461 -0.001 RESID 137 (M): N 126.160 126.160 121.090 5.070 RESID 137 (M): HA 4.780 4.780 4.626 0.154 RESID 137 (M): CA 53.730 53.730 55.295 -1.565 RESID 137 (M): H 8.860 8.860 8.093 0.767 RESID 138 (S): N 116.210 116.210 118.744 -2.534 RESID 138 (S): HA 4.310 4.310 4.145 0.165 RESID 138 (S): CA 58.660 58.660 59.168 -0.508 RESID 138 (S): H 8.400 8.400 8.690 -0.290 RESID 139 (R): N 126.130 126.130 120.322 5.808 RESID 139 (R): HA 4.400 4.400 4.694 -0.294 RESID 139 (R): CA 54.970 54.970 53.350 1.620 RESID 139 (R): H 8.620 8.620 7.847 0.773 RESID 140 (P): HA 4.360 4.360 4.622 -0.262 RESID 140 (P): CA 62.440 62.440 63.018 -0.578 RESID 141 (L): N 125.170 125.170 118.558 6.612 RESID 141 (L): HA 4.550 4.550 4.790 -0.240 RESID 141 (L): CA 54.310 54.310 54.726 -0.416 RESID 141 (L): H 8.680 8.680 8.156 0.524 RESID 142 (I): N 122.270 122.270 118.652 3.618 RESID 142 (I): HA 3.920 3.920 4.167 -0.247 RESID 142 (I): CA 59.500 59.500 60.407 -0.907 RESID 142 (I): H 6.950 6.950 7.384 -0.434 RESID 143 (H): N 121.930 121.930 127.019 -5.089 RESID 143 (H): HA 4.920 4.920 4.835 0.085 RESID 143 (H): CA 54.050 54.050 55.019 -0.969 RESID 143 (H): H 8.300 8.300 8.360 -0.060 RESID 144 (F): N 125.280 125.280 125.813 -0.533 RESID 144 (F): HA 4.200 4.200 4.326 -0.126 RESID 144 (F): CA 59.880 59.880 58.734 1.146 RESID 144 (F): H 10.290 10.290 8.697 1.593 RESID 145 (G): N 108.730 108.730 104.694 4.036 RESID 145 (G): CA 45.640 45.640 45.057 0.583 RESID 145 (G): H 9.010 9.010 8.791 0.219 RESID 146 (N): N 114.440 114.440 119.736 -5.296 RESID 146 (N): HA 4.840 4.840 4.983 -0.143 RESID 146 (N): CA 52.550 52.550 51.992 0.558 RESID 146 (N): H 7.260 7.260 8.058 -0.798 RESID 147 (D): N 123.420 123.420 120.091 3.329 RESID 147 (D): HA 4.410 4.410 4.665 -0.255 RESID 147 (D): CA 57.780 57.780 56.012 1.768 RESID 147 (D): H 8.960 8.960 8.768 0.192 RESID 148 (Y): N 120.140 120.140 121.568 -1.428 RESID 148 (Y): HA 4.200 4.200 4.149 0.051 RESID 148 (Y): CA 61.690 61.690 61.832 -0.142 RESID 148 (Y): H 8.370 8.370 8.351 0.019 RESID 149 (E): N 119.660 119.660 116.940 2.720 RESID 149 (E): HA 3.530 3.530 3.760 -0.230 RESID 149 (E): CA 59.790 59.790 60.073 -0.283 RESID 149 (E): H 8.310 8.310 8.902 -0.592 RESID 150 (D): N 118.270 118.270 119.354 -1.084 RESID 150 (D): HA 4.680 4.680 4.210 0.470 RESID 150 (D): CA 58.530 58.530 57.064 1.466 RESID 150 (D): H 7.990 7.990 7.619 0.371 RESID 151 (R): N 120.120 120.120 120.414 -0.294 RESID 151 (R): HA 3.980 3.980 3.960 0.020 RESID 151 (R): CA 59.400 59.400 58.920 0.479 RESID 151 (R): H 8.080 8.080 8.164 -0.084 RESID 152 (Y): N 121.190 121.190 119.281 1.909 RESID 152 (Y): HA 3.840 3.840 4.108 -0.268 RESID 152 (Y): CA 61.980 61.980 61.776 0.204 RESID 152 (Y): H 8.440 8.440 8.352 0.088 RESID 153 (Y): N 119.240 119.240 120.314 -1.074 RESID 153 (Y): HA 4.270 4.270 4.577 -0.307 RESID 153 (Y): CA 61.330 61.330 60.518 0.812 RESID 153 (Y): H 8.800 8.800 7.588 1.212 RESID 154 (R): N 116.780 116.780 118.657 -1.877 RESID 154 (R): HA 3.670 3.670 3.834 -0.164 RESID 154 (R): CA 59.750 59.750 58.500 1.250 RESID 154 (R): H 7.650 7.650 8.077 -0.427 RESID 155 (E): N 115.760 115.760 119.640 -3.880 RESID 155 (E): HA 4.080 4.080 4.042 0.038 RESID 155 (E): CA 58.060 58.060 59.010 -0.950 RESID 155 (E): H 8.000 8.000 8.596 -0.596 RESID 156 (N): N 115.180 115.180 117.076 -1.896 RESID 156 (N): HA 4.610 4.610 4.213 0.397 RESID 156 (N): CA 54.340 54.340 53.104 1.236 RESID 156 (N): H 7.550 7.550 7.612 -0.062 RESID 157 (M): N 119.090 119.090 119.298 -0.208 RESID 157 (M): HA 3.640 3.640 3.833 -0.193 RESID 157 (M): CA 59.900 59.900 58.686 1.214 RESID 157 (M): H 7.550 7.550 7.249 0.301 RESID 158 (Y): N 114.330 114.330 113.319 1.011 RESID 158 (Y): HA 4.190 4.190 4.318 -0.128 RESID 158 (Y): CA 59.150 59.150 58.502 0.648 RESID 158 (Y): H 7.580 7.580 7.515 0.065 RESID 159 (R): N 118.600 118.600 120.150 -1.550 RESID 159 (R): HA 4.050 4.050 3.760 0.290 RESID 159 (R): CA 56.310 56.310 57.352 -1.042 RESID 159 (R): H 7.540 7.540 6.700 0.840 RESID 160 (Y): N 119.820 119.820 113.666 6.154 RESID 160 (Y): HA 4.930 4.930 5.013 -0.083 RESID 160 (Y): CA 54.140 54.140 53.503 0.637 RESID 160 (Y): H 7.400 7.400 6.989 0.411 RESID 161 (P): HA 4.460 4.460 4.519 -0.059 RESID 161 (P): CA 63.580 63.580 62.825 0.755 RESID 162 (N): N 115.480 115.480 114.341 1.139 RESID 162 (N): HA 4.670 4.670 4.899 -0.229 RESID 162 (N): CA 51.570 51.570 52.906 -1.336 RESID 162 (N): H 8.500 8.500 8.472 0.028 RESID 163 (Q): N 112.870 112.870 118.742 -5.872 RESID 163 (Q): HA 4.530 4.530 4.636 -0.106 RESID 163 (Q): CA 54.240 54.240 54.662 -0.422 RESID 163 (Q): H 7.300 7.300 7.780 -0.480 RESID 164 (V): N 112.970 112.970 115.405 -2.435 RESID 164 (V): HA 4.920 4.920 4.584 0.336 RESID 164 (V): CA 58.770 58.770 60.127 -1.357 RESID 164 (V): H 8.610 8.610 8.430 0.180 RESID 165 (Y): N 121.190 121.190 119.208 1.982 RESID 165 (Y): HA 5.570 5.570 4.729 0.841 RESID 165 (Y): CA 57.040 57.040 56.713 0.327 RESID 165 (Y): H 8.430 8.430 8.334 0.096 RESID 166 (Y): N 111.090 111.090 116.956 -5.866 RESID 166 (Y): HA 4.810 4.810 5.135 -0.325 RESID 166 (Y): CA 55.940 55.940 55.709 0.231 RESID 166 (Y): H 8.550 8.550 7.657 0.893 RESID 167 (R): N 121.560 121.560 121.887 -0.327 RESID 167 (R): CA 54.440 54.440 53.481 0.959 RESID 167 (R): H 8.450 8.450 8.790 -0.340 RESID 168 (P): HA 4.560 4.560 4.307 0.253 RESID 168 (P): CA 63.550 63.550 62.318 1.232 RESID 169 (V): N 119.190 119.190 119.046 0.144 RESID 169 (V): HA 4.220 4.220 3.853 0.367 RESID 169 (V): CA 63.520 63.520 62.399 1.121 RESID 169 (V): H 8.580 8.580 8.034 0.546 RESID 170 (D): CA 54.400 54.400 53.155 1.245 RESID 171 (Q): N 115.590 115.590 123.644 -8.054 RESID 171 (Q): H 8.220 8.220 9.015 -0.795 RESID 174 (N): CA 52.380 52.380 53.134 -0.754 RESID 175 (Q): N 119.820 119.820 119.564 0.256 RESID 175 (Q): HA 2.980 2.980 3.693 -0.713 RESID 175 (Q): CA 59.070 59.070 58.694 0.376 RESID 175 (Q): H 8.620 8.620 8.440 0.180 RESID 176 (N): N 117.320 117.320 117.668 -0.348 RESID 176 (N): HA 4.230 4.230 4.165 0.065 RESID 176 (N): CA 56.490 56.490 55.714 0.776 RESID 176 (N): H 8.400 8.400 8.377 0.023 RESID 177 (N): N 118.470 118.470 117.949 0.521 RESID 177 (N): HA 4.560 4.560 4.436 0.124 RESID 177 (N): CA 56.160 56.160 56.108 0.052 RESID 177 (N): H 8.590 8.590 8.254 0.336 RESID 178 (F): N 121.170 121.170 114.521 6.649 RESID 178 (F): HA 4.210 4.210 5.168 -0.958 RESID 178 (F): H 8.410 8.410 7.684 0.726 RESID 179 (V): N 120.330 120.330 120.196 0.134 RESID 179 (V): HA 3.430 3.430 3.262 0.168 RESID 179 (V): CA 67.690 67.690 65.427 2.263 RESID 179 (V): H 8.900 8.900 7.620 1.280 RESID 180 (H): N 116.640 116.640 118.984 -2.344 RESID 180 (H): HA 4.310 4.310 4.053 0.257 RESID 180 (H): CA 59.330 59.330 59.977 -0.646 RESID 180 (H): H 8.370 8.370 8.129 0.241 RESID 181 (D): N 118.490 118.490 117.046 1.444 RESID 181 (D): HA 4.550 4.550 4.221 0.329 RESID 181 (D): CA 57.170 57.170 55.621 1.549 RESID 181 (D): H 7.480 7.480 7.646 -0.166 RESID 182 (C): N 119.320 119.320 119.831 -0.511 RESID 182 (C): HA 4.680 4.680 4.418 0.262 RESID 182 (C): CA 58.460 58.460 61.890 -3.430 RESID 182 (C): H 8.080 8.080 7.896 0.184 RESID 183 (V): N 124.480 124.480 118.131 6.349 RESID 183 (V): HA 3.650 3.650 3.602 0.048 RESID 183 (V): CA 66.410 66.410 66.725 -0.315 RESID 183 (V): H 9.170 9.170 7.699 1.471 RESID 184 (N): N 116.530 116.530 118.636 -2.106 RESID 184 (N): HA 4.280 4.280 4.428 -0.148 RESID 184 (N): CA 56.650 56.650 56.112 0.538 RESID 184 (N): H 7.640 7.640 7.449 0.191 RESID 185 (I): N 117.850 117.850 119.359 -1.509 RESID 185 (I): HA 3.710 3.710 3.817 -0.107 RESID 185 (I): CA 62.260 62.260 64.394 -2.134 RESID 185 (I): H 8.630 8.630 7.885 0.745 RESID 186 (T): N 117.980 117.980 117.142 0.838 RESID 186 (T): HA 4.020 4.020 4.093 -0.073 RESID 186 (T): CA 68.820 68.820 67.580 1.240 RESID 186 (T): H 8.110 8.110 7.891 0.219 RESID 187 (V): N 120.320 120.320 117.309 3.011 RESID 187 (V): HA 3.580 3.580 3.630 -0.050 RESID 187 (V): CA 67.780 67.780 66.583 1.197 RESID 187 (V): H 8.700 8.700 8.155 0.545 RESID 188 (K): N 120.350 120.350 120.396 -0.046 RESID 188 (K): HA 4.010 4.010 4.125 -0.115 RESID 188 (K): CA 59.670 59.670 58.969 0.701 RESID 188 (K): H 7.790 7.790 7.609 0.181 RESID 189 (Q): N 115.390 115.390 115.545 -0.155 RESID 189 (Q): HA 3.990 3.990 4.202 -0.212 RESID 189 (Q): CA 57.150 57.150 57.808 -0.658 RESID 189 (Q): H 8.140 8.140 7.707 0.433 RESID 190 (H): N 116.800 116.800 115.318 1.482 RESID 190 (H): HA 4.560 4.560 4.542 0.018 RESID 190 (H): CA 58.100 58.100 58.446 -0.346 RESID 190 (H): H 7.800 7.800 8.441 -0.641 RESID 191 (T): N 110.420 110.420 111.497 -1.077 RESID 191 (T): HA 4.360 4.360 4.476 -0.116 RESID 191 (T): CA 62.960 62.960 62.068 0.892 RESID 191 (T): H 7.910 7.910 8.117 -0.207 RESID 198 (G): N 108.970 108.970 109.238 -0.268 RESID 198 (G): CA 45.600 45.600 46.245 -0.645 RESID 198 (G): H 8.150 8.150 8.511 -0.361 RESID 199 (E): N 119.480 119.480 121.200 -1.720 RESID 199 (E): HA 4.210 4.210 4.339 -0.129 RESID 199 (E): CA 56.320 56.320 55.721 0.599 RESID 199 (E): H 8.000 8.000 7.941 0.059 RESID 200 (N): N 118.430 118.430 120.632 -2.202 RESID 200 (N): HA 4.580 4.580 4.556 0.024 RESID 200 (N): CA 53.260 53.260 53.013 0.247 RESID 200 (N): H 8.410 8.410 8.146 0.264 RESID 201 (F): N 120.550 120.550 118.445 2.105 RESID 201 (F): HA 5.160 5.160 4.841 0.319 RESID 201 (F): CA 57.010 57.010 56.515 0.495 RESID 201 (F): H 8.270 8.270 8.223 0.047 RESID 202 (T): N 115.550 115.550 111.993 3.557 RESID 202 (T): HA 4.640 4.640 4.662 -0.022 RESID 202 (T): CA 60.420 60.420 59.947 0.473 RESID 202 (T): H 9.650 9.650 8.399 1.251 RESID 203 (E): N 119.810 119.810 122.400 -2.590 RESID 203 (E): HA 4.030 4.030 3.981 0.049 RESID 203 (E): CA 60.000 60.000 59.684 0.316 RESID 203 (E): H 9.090 9.090 8.963 0.127 RESID 204 (T): N 116.250 116.250 113.523 2.727 RESID 204 (T): HA 3.780 3.780 4.135 -0.355 RESID 204 (T): CA 66.760 66.760 65.039 1.721 RESID 204 (T): H 7.940 7.940 7.841 0.099 RESID 205 (D): N 119.350 119.350 122.927 -3.577 RESID 205 (D): HA 4.530 4.530 4.431 0.099 RESID 205 (D): CA 58.190 58.190 58.167 0.023 RESID 205 (D): H 7.530 7.530 7.705 -0.175 RESID 206 (I): N 118.970 118.970 118.073 0.897 RESID 206 (I): HA 3.440 3.440 3.589 -0.149 RESID 206 (I): CA 64.700 64.700 63.849 0.851 RESID 206 (I): H 8.090 8.090 8.159 -0.069 RESID 207 (K): N 119.450 119.450 119.660 -0.210 RESID 207 (K): HA 4.040 4.040 4.030 0.010 RESID 207 (K): CA 59.270 59.270 59.457 -0.187 RESID 207 (K): H 7.730 7.730 7.517 0.213 RESID 208 (I): N 119.710 119.710 120.068 -0.358 RESID 208 (I): HA 3.590 3.590 3.907 -0.317 RESID 208 (I): CA 65.150 65.150 64.619 0.531 RESID 208 (I): H 7.950 7.950 7.387 0.563 RESID 209 (M): N 119.250 119.250 118.366 0.884 RESID 209 (M): HA 3.450 3.450 3.894 -0.444 RESID 209 (M): CA 60.010 60.010 58.652 1.358 RESID 209 (M): H 8.860 8.860 8.430 0.430 RESID 210 (E): N 117.310 117.310 117.696 -0.386 RESID 210 (E): HA 3.610 3.610 4.026 -0.416 RESID 210 (E): CA 60.730 60.730 59.233 1.498 RESID 210 (E): H 8.530 8.530 8.174 0.356 RESID 211 (R): N 117.840 117.840 119.873 -2.033 RESID 211 (R): HA 4.150 4.150 3.950 0.200 RESID 211 (R): CA 58.550 58.550 59.470 -0.920 RESID 211 (R): H 7.190 7.190 7.473 -0.283 RESID 212 (V): N 120.270 120.270 119.337 0.933 RESID 212 (V): HA 3.470 3.470 3.535 -0.065 RESID 212 (V): CA 66.320 66.320 65.761 0.559 RESID 212 (V): H 8.290 8.290 7.817 0.473 RESID 213 (V): N 119.290 119.290 119.484 -0.194 RESID 213 (V): HA 3.620 3.620 3.395 0.225 RESID 213 (V): CA 66.230 66.230 66.851 -0.621 RESID 213 (V): H 9.090 9.090 7.235 1.855 RESID 214 (E): N 121.240 121.240 119.324 1.916 RESID 214 (E): HA 3.540 3.540 3.857 -0.317 RESID 214 (E): CA 61.010 61.010 59.585 1.425 RESID 214 (E): H 8.060 8.060 8.080 -0.020 RESID 215 (Q): N 114.670 114.670 117.090 -2.420 RESID 215 (Q): HA 3.940 3.940 4.000 -0.060 RESID 215 (Q): CA 58.590 58.590 57.956 0.634 RESID 215 (Q): H 7.110 7.110 8.553 -1.443 RESID 216 (M): N 119.420 119.420 119.014 0.406 RESID 216 (M): HA 4.120 4.120 4.326 -0.206 RESID 216 (M): CA 59.800 59.800 56.836 2.964 RESID 216 (M): H 7.930 7.930 7.673 0.257 RESID 217 (C): N 119.180 119.180 118.456 0.724 RESID 217 (C): HA 4.360 4.360 4.257 0.103 RESID 217 (C): CA 59.830 59.830 62.357 -2.527 RESID 217 (C): H 9.290 9.290 7.752 1.538 RESID 218 (I): N 123.830 123.830 120.112 3.718 RESID 218 (I): HA 3.480 3.480 3.997 -0.517 RESID 218 (I): CA 66.760 66.760 64.627 2.133 RESID 218 (I): H 8.290 8.290 7.852 0.438 RESID 219 (T): N 118.510 118.510 114.393 4.117 RESID 219 (T): HA 3.880 3.880 3.909 -0.029 RESID 219 (T): CA 67.270 67.270 66.109 1.161 RESID 219 (T): H 8.040 8.040 7.910 0.130 RESID 220 (Q): N 122.470 122.470 120.104 2.366 RESID 220 (Q): HA 3.620 3.620 4.000 -0.380 RESID 220 (Q): CA 58.570 58.570 57.731 0.839 RESID 220 (Q): H 8.800 8.800 7.738 1.062 RESID 221 (Y): N 120.710 120.710 121.933 -1.223 RESID 221 (Y): HA 2.880 2.880 4.130 -1.250 RESID 221 (Y): CA 62.150 62.150 61.298 0.852 RESID 221 (Y): H 8.580 8.580 8.480 0.100 RESID 222 (Q): N 119.940 119.940 116.948 2.992 RESID 222 (Q): HA 3.700 3.700 3.722 -0.022 RESID 222 (Q): CA 59.080 59.080 59.375 -0.295 RESID 222 (Q): H 8.190 8.190 8.309 -0.119 RESID 223 (R): N 119.010 119.010 118.994 0.016 RESID 223 (R): HA 3.950 3.950 4.384 -0.434 RESID 223 (R): CA 59.290 59.290 58.244 1.046 RESID 223 (R): H 8.040 8.040 7.497 0.543 RESID 224 (E): N 117.730 117.730 119.596 -1.866 RESID 224 (E): HA 4.000 4.000 4.022 -0.022 RESID 224 (E): CA 57.720 57.720 58.876 -1.156 RESID 224 (E): H 8.300 8.300 8.483 -0.183 RESID 225 (S): N 115.010 115.010 114.677 0.333 RESID 225 (S): HA 3.940 3.940 4.118 -0.178 RESID 225 (S): CA 61.080 61.080 61.464 -0.384 RESID 225 (S): H 8.300 8.300 8.462 -0.162 RESID 226 (Q): N 120.360 120.360 121.713 -1.353 RESID 226 (Q): HA 4.120 4.120 4.205 -0.085 RESID 226 (Q): CA 57.900 57.900 58.873 -0.973 RESID 226 (Q): H 7.610 7.610 7.519 0.091 RESID 227 (A): N 120.990 120.990 121.694 -0.704 RESID 227 (A): HA 4.140 4.140 4.387 -0.247 RESID 227 (A): CA 53.870 53.870 54.013 -0.143 RESID 227 (A): H 7.590 7.590 7.905 -0.315 RESID 228 (Y): N 118.640 118.640 120.187 -1.547 RESID 228 (Y): HA 4.210 4.210 4.084 0.126 RESID 228 (Y): CA 59.880 59.880 61.206 -1.326 RESID 228 (Y): H 7.910 7.910 7.973 -0.063 RESID 229 (Y): N 118.590 118.590 117.713 0.877 RESID 229 (Y): HA 4.340 4.340 4.029 0.311 RESID 229 (Y): CA 59.080 59.080 61.061 -1.981 RESID 229 (Y): H 7.860 7.860 8.062 -0.202 RESID 230 (Q): N 119.830 119.830 114.838 4.992 RESID 230 (Q): HA 4.210 4.210 4.450 -0.240 RESID 230 (Q): CA 56.230 56.230 55.242 0.988 RESID 230 (Q): H 7.910 7.910 7.539 0.371 RESID 231 (R): N 120.870 120.870 124.321 -3.451 RESID 231 (R): HA 4.220 4.220 4.188 0.032 RESID 231 (R): CA 56.720 56.720 57.355 -0.634 RESID 231 (R): H 7.970 7.970 8.617 -0.647 RESID 232 (G): N 109.490 109.490 107.222 2.268 RESID 232 (G): CA 45.090 45.090 44.992 0.098 RESID 233 (A): N 124.100 124.100 122.254 1.846 RESID 233 (A): HA 4.340 4.340 4.162 0.178 RESID 233 (A): CA 52.330 52.330 52.288 0.042 RESID 233 (A): H 8.070 8.070 8.295 -0.225 N HA C CA CB H RESID 94 (L): -1.312 -0.584 ----- 1.300 ----- 0.109 RESID 95 (V): 3.267 -0.092 ----- -0.717 ----- -0.151 RESID 96 (P): ----- -0.153 ----- 0.328 ----- ----- RESID 97 (R): -1.557 -0.307 ----- 0.222 ----- 0.075 RESID 98 (G): -0.945 ----- ----- 0.252 ----- 0.115 RESID 99 (S): -1.375 -0.301 ----- -0.046 ----- -0.161 RESID 100 (H): 2.045 -0.242 ----- -0.318 ----- 0.624 RESID 101 (M): 0.434 -0.639 ----- 0.696 ----- -0.838 RESID 102 (S): 0.981 -0.760 ----- 0.531 ----- -0.775 RESID 103 (N): 1.653 -0.113 ----- -0.814 ----- -0.194 RESID 104 (K): 1.684 0.009 ----- -0.920 ----- -0.154 RESID 105 (P): ----- -0.021 ----- 0.024 ----- ----- RESID 106 (S): -1.659 -0.249 ----- 0.042 ----- 0.062 RESID 107 (K): 2.693 0.204 ----- -2.919 ----- -0.173 RESID 108 (P): ----- -0.116 ----- -0.038 ----- ----- RESID 109 (K): -0.549 -0.178 ----- 0.870 ----- 0.338 RESID 110 (T): 0.169 -0.097 ----- 0.189 ----- -0.167 RESID 111 (N): -2.458 -0.173 ----- -0.114 ----- 0.466 RESID 112 (M): -2.469 -0.073 ----- 0.386 ----- -0.308 RESID 113 (K): -1.423 -0.232 ----- 0.866 ----- 0.494 RESID 114 (H): -3.114 0.143 ----- -0.503 ----- 0.243 RESID 115 (V): 3.477 -0.395 ----- 0.397 ----- -0.238 RESID 116 (A): 0.402 -0.587 ----- 1.044 ----- 0.076 RESID 117 (G): 1.780 ----- ----- 0.705 ----- 0.161 RESID 118 (A): -2.613 -0.508 ----- 0.345 ----- -0.212 RESID 119 (A): -2.629 -0.328 ----- 0.098 ----- 0.012 RESID 120 (A): -0.369 -0.472 ----- 0.353 ----- -0.250 RESID 121 (A): -1.448 -0.293 ----- 0.590 ----- -0.132 RESID 122 (G): -1.057 ----- ----- -0.312 ----- -1.799 RESID 123 (A): 1.008 -0.225 ----- 0.247 ----- -0.028 RESID 124 (V): -3.373 -0.263 ----- 0.088 ----- -0.150 RESID 125 (V): -1.313 -0.205 ----- 0.165 ----- -0.146 RESID 126 (G): -0.273 ----- ----- 0.096 ----- -0.120 RESID 127 (G): 0.956 ----- ----- -0.204 ----- -0.104 RESID 128 (L): 4.160 -0.396 ----- 0.507 ----- 0.161 RESID 129 (G): 1.488 ----- ----- 1.726 ----- 0.515 RESID 130 (G): -0.065 ----- ----- 0.360 ----- 1.158 RESID 131 (Y): -1.214 -0.403 ----- 3.055 ----- 0.141 RESID 132 (M): -2.233 0.047 ----- -1.866 ----- 0.798 RESID 133 (L): -6.984 0.036 ----- -0.944 ----- -0.277 RESID 134 (G): 2.328 ----- ----- -0.790 ----- 0.817 RESID 135 (S): -1.020 -0.470 ----- 0.556 ----- 0.012 RESID 136 (V): 3.016 -0.563 ----- 3.665 ----- -0.001 RESID 137 (M): 5.070 0.154 ----- -1.565 ----- 0.767 RESID 138 (S): -2.534 0.165 ----- -0.508 ----- -0.290 RESID 139 (R): 5.808 -0.294 ----- 1.620 ----- 0.773 RESID 140 (P): ----- -0.262 ----- -0.578 ----- ----- RESID 141 (L): 6.612 -0.240 ----- -0.416 ----- 0.524 RESID 142 (I): 3.618 -0.247 ----- -0.907 ----- -0.434 RESID 143 (H): -5.089 0.085 ----- -0.969 ----- -0.060 RESID 144 (F): -0.533 -0.126 ----- 1.146 ----- 1.593 RESID 145 (G): 4.036 ----- ----- 0.583 ----- 0.219 RESID 146 (N): -5.296 -0.143 ----- 0.558 ----- -0.798 RESID 147 (D): 3.329 -0.255 ----- 1.768 ----- 0.192 RESID 148 (Y): -1.428 0.051 ----- -0.142 ----- 0.019 RESID 149 (E): 2.720 -0.230 ----- -0.283 ----- -0.592 RESID 150 (D): -1.084 0.470 ----- 1.466 ----- 0.371 RESID 151 (R): -0.294 0.020 ----- 0.479 ----- -0.084 RESID 152 (Y): 1.909 -0.268 ----- 0.204 ----- 0.088 RESID 153 (Y): -1.074 -0.307 ----- 0.812 ----- 1.212 RESID 154 (R): -1.877 -0.164 ----- 1.250 ----- -0.427 RESID 155 (E): -3.880 0.038 ----- -0.950 ----- -0.596 RESID 156 (N): -1.896 0.397 ----- 1.236 ----- -0.062 RESID 157 (M): -0.208 -0.193 ----- 1.214 ----- 0.301 RESID 158 (Y): 1.011 -0.128 ----- 0.648 ----- 0.065 RESID 159 (R): -1.550 0.290 ----- -1.042 ----- 0.840 RESID 160 (Y): 6.154 -0.083 ----- 0.637 ----- 0.411 RESID 161 (P): ----- -0.059 ----- 0.755 ----- ----- RESID 162 (N): 1.139 -0.229 ----- -1.336 ----- 0.028 RESID 163 (Q): -5.872 -0.106 ----- -0.422 ----- -0.480 RESID 164 (V): -2.435 0.336 ----- -1.357 ----- 0.180 RESID 165 (Y): 1.982 0.841 ----- 0.327 ----- 0.096 RESID 166 (Y): -5.866 -0.325 ----- 0.231 ----- 0.893 RESID 167 (R): -0.327 ----- ----- 0.959 ----- -0.340 RESID 168 (P): ----- 0.253 ----- 1.232 ----- ----- RESID 169 (V): 0.144 0.367 ----- 1.121 ----- 0.546 RESID 170 (D): ----- ----- ----- 1.245 ----- ----- RESID 171 (Q): -8.054 ----- ----- ----- ----- -0.795 RESID 174 (N): ----- ----- ----- -0.754 ----- ----- RESID 175 (Q): 0.256 -0.713 ----- 0.376 ----- 0.180 RESID 176 (N): -0.348 0.065 ----- 0.776 ----- 0.023 RESID 177 (N): 0.521 0.124 ----- 0.052 ----- 0.336 RESID 178 (F): 6.649 -0.958 ----- ----- ----- 0.726 RESID 179 (V): 0.134 0.168 ----- 2.263 ----- 1.280 RESID 180 (H): -2.344 0.257 ----- -0.646 ----- 0.241 RESID 181 (D): 1.444 0.329 ----- 1.549 ----- -0.166 RESID 182 (C): -0.511 0.262 ----- -3.430 ----- 0.184 RESID 183 (V): 6.349 0.048 ----- -0.315 ----- 1.471 RESID 184 (N): -2.106 -0.148 ----- 0.538 ----- 0.191 RESID 185 (I): -1.509 -0.107 ----- -2.134 ----- 0.745 RESID 186 (T): 0.838 -0.073 ----- 1.240 ----- 0.219 RESID 187 (V): 3.011 -0.050 ----- 1.197 ----- 0.545 RESID 188 (K): -0.046 -0.115 ----- 0.701 ----- 0.181 RESID 189 (Q): -0.155 -0.212 ----- -0.658 ----- 0.433 RESID 190 (H): 1.482 0.018 ----- -0.346 ----- -0.641 RESID 191 (T): -1.077 -0.116 ----- 0.892 ----- -0.207 RESID 198 (G): -0.268 ----- ----- -0.645 ----- -0.361 RESID 199 (E): -1.720 -0.129 ----- 0.599 ----- 0.059 RESID 200 (N): -2.202 0.024 ----- 0.247 ----- 0.264 RESID 201 (F): 2.105 0.319 ----- 0.495 ----- 0.047 RESID 202 (T): 3.557 -0.022 ----- 0.473 ----- 1.251 RESID 203 (E): -2.590 0.049 ----- 0.316 ----- 0.127 RESID 204 (T): 2.727 -0.355 ----- 1.721 ----- 0.099 RESID 205 (D): -3.577 0.099 ----- 0.023 ----- -0.175 RESID 206 (I): 0.897 -0.149 ----- 0.851 ----- -0.069 RESID 207 (K): -0.210 0.010 ----- -0.187 ----- 0.213 RESID 208 (I): -0.358 -0.317 ----- 0.531 ----- 0.563 RESID 209 (M): 0.884 -0.444 ----- 1.358 ----- 0.430 RESID 210 (E): -0.386 -0.416 ----- 1.498 ----- 0.356 RESID 211 (R): -2.033 0.200 ----- -0.920 ----- -0.283 RESID 212 (V): 0.933 -0.065 ----- 0.559 ----- 0.473 RESID 213 (V): -0.194 0.225 ----- -0.621 ----- 1.855 RESID 214 (E): 1.916 -0.317 ----- 1.425 ----- -0.020 RESID 215 (Q): -2.420 -0.060 ----- 0.634 ----- -1.443 RESID 216 (M): 0.406 -0.206 ----- 2.964 ----- 0.257 RESID 217 (C): 0.724 0.103 ----- -2.527 ----- 1.538 RESID 218 (I): 3.718 -0.517 ----- 2.133 ----- 0.438 RESID 219 (T): 4.117 -0.029 ----- 1.161 ----- 0.130 RESID 220 (Q): 2.366 -0.380 ----- 0.839 ----- 1.062 RESID 221 (Y): -1.223 -1.250 ----- 0.852 ----- 0.100 RESID 222 (Q): 2.992 -0.022 ----- -0.295 ----- -0.119 RESID 223 (R): 0.016 -0.434 ----- 1.046 ----- 0.543 RESID 224 (E): -1.866 -0.022 ----- -1.156 ----- -0.183 RESID 225 (S): 0.333 -0.178 ----- -0.384 ----- -0.162 RESID 226 (Q): -1.353 -0.085 ----- -0.973 ----- 0.091 RESID 227 (A): -0.704 -0.247 ----- -0.143 ----- -0.315 RESID 228 (Y): -1.547 0.126 ----- -1.326 ----- -0.063 RESID 229 (Y): 0.877 0.311 ----- -1.981 ----- -0.202 RESID 230 (Q): 4.992 -0.240 ----- 0.988 ----- 0.371 RESID 231 (R): -3.451 0.032 ----- -0.634 ----- -0.647 RESID 232 (G): 2.268 ----- ----- 0.098 ----- ----- RESID 233 (A): 1.846 0.178 ----- 0.042 ----- -0.225 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 125 Average Difference: -0.050 +/- 2.719 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 141 Average Difference: 0.106 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 131 Average Difference: -0.216 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 125 Average Difference: -0.131 +/- 0.548 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 109.925 0.665 RESID 93 (G): CA 45.090 45.090 44.761 0.329 RESID 93 (G): H 8.400 8.400 8.312 0.088 RESID 94 (L): N 121.830 121.830 120.211 1.619 RESID 94 (L): HA 4.350 4.350 4.951 -0.601 RESID 94 (L): CA 54.930 54.930 54.483 0.447 RESID 94 (L): H 8.090 8.090 8.119 -0.029 RESID 95 (V): N 123.650 123.650 119.907 3.743 RESID 95 (V): HA 4.390 4.390 4.505 -0.115 RESID 95 (V): CA 59.790 59.790 58.556 1.234 RESID 95 (V): H 8.190 8.190 8.383 -0.193 RESID 96 (P): HA 4.400 4.400 4.519 -0.119 RESID 96 (P): CA 63.090 63.090 62.805 0.285 RESID 97 (R): N 122.070 122.070 124.620 -2.550 RESID 97 (R): HA 4.300 4.300 4.598 -0.298 RESID 97 (R): CA 56.330 56.330 56.052 0.278 RESID 97 (R): H 8.480 8.480 8.494 -0.014 RESID 98 (G): N 110.220 110.220 111.391 -1.171 RESID 98 (G): CA 45.110 45.110 45.463 -0.353 RESID 98 (G): H 8.450 8.450 8.663 -0.213 RESID 99 (S): N 115.430 115.430 117.212 -1.782 RESID 99 (S): HA 4.410 4.410 4.534 -0.124 RESID 99 (S): CA 58.260 58.260 58.441 -0.181 RESID 99 (S): H 8.210 8.210 8.062 0.148 RESID 100 (H): N 120.530 120.530 128.937 -8.407 RESID 100 (H): HA 4.710 4.710 4.689 0.021 RESID 100 (H): CA 55.450 55.450 54.887 0.563 RESID 100 (H): H 8.580 8.580 8.412 0.168 RESID 101 (M): N 121.880 121.880 121.730 0.150 RESID 101 (M): HA 4.470 4.470 4.391 0.079 RESID 101 (M): CA 55.420 55.420 55.152 0.268 RESID 101 (M): H 8.360 8.360 7.956 0.404 RESID 102 (S): N 117.310 117.310 120.504 -3.194 RESID 102 (S): HA 4.440 4.440 4.625 -0.185 RESID 102 (S): CA 58.130 58.130 57.721 0.409 RESID 102 (S): H 8.420 8.420 8.489 -0.069 RESID 103 (N): N 121.190 121.190 121.846 -0.656 RESID 103 (N): HA 4.720 4.720 4.850 -0.130 RESID 103 (N): CA 52.960 52.960 53.087 -0.126 RESID 103 (N): H 8.460 8.460 8.423 0.037 RESID 104 (K): N 122.860 122.860 121.771 1.089 RESID 104 (K): HA 4.590 4.590 4.603 -0.013 RESID 104 (K): CA 54.130 54.130 55.084 -0.953 RESID 104 (K): H 8.270 8.270 8.430 -0.160 RESID 105 (P): HA 4.450 4.450 4.617 -0.167 RESID 105 (P): CA 63.070 63.070 62.752 0.318 RESID 106 (S): N 117.030 117.030 116.001 1.029 RESID 106 (S): HA 4.430 4.430 4.646 -0.216 RESID 106 (S): CA 58.040 58.040 57.777 0.263 RESID 106 (S): H 8.460 8.460 8.321 0.139 RESID 107 (K): N 124.250 124.250 123.147 1.103 RESID 107 (K): HA 4.620 4.620 4.610 0.010 RESID 107 (K): CA 54.150 54.150 54.755 -0.605 RESID 107 (K): H 8.350 8.350 8.590 -0.240 RESID 108 (P): HA 4.410 4.410 4.395 0.015 RESID 108 (P): CA 63.010 63.010 62.931 0.079 RESID 109 (K): N 122.100 122.100 125.967 -3.867 RESID 109 (K): HA 4.330 4.330 4.510 -0.180 RESID 109 (K): CA 56.320 56.320 55.978 0.342 RESID 109 (K): H 8.520 8.520 8.168 0.352 RESID 110 (T): N 115.400 115.400 120.324 -4.924 RESID 110 (T): HA 4.320 4.320 4.587 -0.267 RESID 110 (T): CA 61.600 61.600 61.575 0.025 RESID 110 (T): H 8.140 8.140 8.548 -0.408 RESID 111 (N): N 121.410 121.410 124.613 -3.203 RESID 111 (N): HA 4.720 4.720 4.822 -0.102 RESID 111 (N): CA 53.030 53.030 53.009 0.021 RESID 111 (N): H 8.540 8.540 8.779 -0.239 RESID 112 (M): N 121.350 121.350 119.568 1.782 RESID 112 (M): HA 4.430 4.430 4.753 -0.324 RESID 112 (M): CA 55.380 55.380 54.942 0.438 RESID 112 (M): H 8.350 8.350 7.815 0.535 RESID 113 (K): N 122.440 122.440 120.851 1.589 RESID 113 (K): HA 4.240 4.240 4.453 -0.213 RESID 113 (K): CA 56.310 56.310 55.596 0.714 RESID 113 (K): H 8.300 8.300 8.349 -0.049 RESID 114 (H): N 120.690 120.690 120.797 -0.107 RESID 114 (H): HA 4.680 4.680 4.944 -0.264 RESID 114 (H): CA 55.240 55.240 55.763 -0.523 RESID 114 (H): H 8.500 8.500 8.521 -0.021 RESID 115 (V): N 122.760 122.760 123.380 -0.620 RESID 115 (V): HA 4.080 4.080 4.402 -0.322 RESID 115 (V): CA 61.950 61.950 62.577 -0.627 RESID 115 (V): H 8.180 8.180 8.701 -0.521 RESID 116 (A): N 128.280 128.280 128.801 -0.521 RESID 116 (A): HA 4.290 4.290 4.538 -0.248 RESID 116 (A): CA 52.530 52.530 51.954 0.576 RESID 116 (A): H 8.460 8.460 8.398 0.062 RESID 117 (G): N 108.690 108.690 107.840 0.850 RESID 117 (G): CA 45.040 45.040 45.476 -0.436 RESID 117 (G): H 8.370 8.370 8.560 -0.190 RESID 118 (A): N 123.840 123.840 122.018 1.822 RESID 118 (A): HA 4.280 4.280 4.323 -0.043 RESID 118 (A): CA 52.410 52.410 51.752 0.658 RESID 118 (A): H 8.140 8.140 7.511 0.629 RESID 119 (A): N 123.300 123.300 124.985 -1.685 RESID 119 (A): HA 4.260 4.260 4.403 -0.143 RESID 119 (A): CA 52.320 52.320 52.980 -0.660 RESID 119 (A): H 8.290 8.290 8.476 -0.186 RESID 120 (A): N 123.370 123.370 125.648 -2.278 RESID 120 (A): HA 4.250 4.250 4.471 -0.221 RESID 120 (A): CA 52.290 52.290 52.199 0.091 RESID 120 (A): H 8.210 8.210 8.410 -0.200 RESID 121 (A): N 123.340 123.340 124.581 -1.241 RESID 121 (A): HA 4.280 4.280 4.736 -0.456 RESID 121 (A): CA 52.600 52.600 52.417 0.183 RESID 121 (A): H 8.240 8.240 8.271 -0.031 RESID 122 (G): N 107.920 107.920 108.256 -0.336 RESID 122 (G): CA 45.040 45.040 45.351 -0.311 RESID 122 (G): H 8.270 8.270 9.900 -1.630 RESID 123 (A): N 123.510 123.510 124.898 -1.388 RESID 123 (A): HA 4.340 4.340 4.840 -0.500 RESID 123 (A): CA 52.230 52.230 51.709 0.521 RESID 123 (A): H 8.060 8.060 8.146 -0.086 RESID 124 (V): N 119.700 119.700 120.375 -0.675 RESID 124 (V): HA 4.100 4.100 4.456 -0.356 RESID 124 (V): CA 62.240 62.240 62.110 0.130 RESID 124 (V): H 8.130 8.130 8.222 -0.092 RESID 125 (V): N 124.750 124.750 124.747 0.003 RESID 125 (V): HA 4.080 4.080 4.435 -0.355 RESID 125 (V): CA 62.520 62.520 62.372 0.148 RESID 125 (V): H 8.260 8.260 8.314 -0.054 RESID 126 (G): N 113.270 113.270 114.339 -1.069 RESID 126 (G): CA 45.240 45.240 45.614 -0.374 RESID 126 (G): H 8.550 8.550 8.531 0.019 RESID 127 (G): N 108.440 108.440 109.419 -0.979 RESID 127 (G): CA 45.260 45.260 44.932 0.328 RESID 127 (G): H 8.260 8.260 8.081 0.179 RESID 128 (L): N 121.690 121.690 123.033 -1.343 RESID 128 (L): HA 4.350 4.350 4.457 -0.107 RESID 128 (L): CA 54.850 54.850 55.986 -1.135 RESID 128 (L): H 8.200 8.200 8.195 0.005 RESID 129 (G): N 109.760 109.760 107.839 1.921 RESID 129 (G): CA 46.130 46.130 44.263 1.867 RESID 129 (G): H 8.510 8.510 8.028 0.482 RESID 130 (G): N 109.030 109.030 109.560 -0.530 RESID 130 (G): CA 45.090 45.090 44.892 0.198 RESID 130 (G): H 8.330 8.330 7.132 1.198 RESID 131 (Y): N 117.720 117.720 120.901 -3.181 RESID 131 (Y): HA 4.450 4.450 4.762 -0.312 RESID 131 (Y): CA 58.020 58.020 55.174 2.846 RESID 131 (Y): H 7.750 7.750 7.953 -0.203 RESID 132 (M): N 121.170 121.170 124.995 -3.825 RESID 132 (M): HA 4.520 4.520 4.412 0.108 RESID 132 (M): CA 53.620 53.620 54.804 -1.184 RESID 132 (M): H 9.070 9.070 8.601 0.469 RESID 133 (L): N 121.230 121.230 127.973 -6.743 RESID 133 (L): HA 4.500 4.500 4.322 0.178 RESID 133 (L): CA 53.250 53.250 53.524 -0.274 RESID 133 (L): H 8.060 8.060 7.853 0.207 RESID 134 (G): N 114.860 114.860 112.214 2.646 RESID 134 (G): CA 44.810 44.810 45.797 -0.987 RESID 134 (G): H 9.350 9.350 8.582 0.768 RESID 135 (S): N 113.130 113.130 113.981 -0.851 RESID 135 (S): HA 4.440 4.440 4.561 -0.121 RESID 135 (S): CA 58.390 58.390 58.121 0.269 RESID 135 (S): H 8.290 8.290 8.665 -0.375 RESID 136 (V): N 121.920 121.920 120.605 1.315 RESID 136 (V): HA 4.040 4.040 4.492 -0.452 RESID 136 (V): CA 64.070 64.070 61.816 2.254 RESID 136 (V): H 8.460 8.460 7.853 0.608 RESID 137 (M): N 126.160 126.160 123.294 2.866 RESID 137 (M): HA 4.780 4.780 4.743 0.037 RESID 137 (M): CA 53.730 53.730 55.913 -2.183 RESID 137 (M): H 8.860 8.860 8.457 0.403 RESID 138 (S): N 116.210 116.210 120.105 -3.895 RESID 138 (S): HA 4.310 4.310 4.534 -0.224 RESID 138 (S): CA 58.660 58.660 58.769 -0.109 RESID 138 (S): H 8.400 8.400 8.591 -0.191 RESID 139 (R): N 126.130 126.130 122.231 3.899 RESID 139 (R): HA 4.400 4.400 4.348 0.052 RESID 139 (R): CA 54.970 54.970 55.595 -0.625 RESID 139 (R): H 8.620 8.620 8.062 0.558 RESID 140 (P): HA 4.360 4.360 4.440 -0.080 RESID 140 (P): CA 62.440 62.440 63.170 -0.730 RESID 141 (L): N 125.170 125.170 116.064 9.106 RESID 141 (L): HA 4.550 4.550 4.744 -0.194 RESID 141 (L): CA 54.310 54.310 54.653 -0.342 RESID 141 (L): H 8.680 8.680 8.589 0.091 RESID 142 (I): N 122.270 122.270 117.610 4.660 RESID 142 (I): HA 3.920 3.920 4.158 -0.238 RESID 142 (I): CA 59.500 59.500 59.636 -0.136 RESID 142 (I): H 6.950 6.950 7.261 -0.311 RESID 143 (H): N 121.930 121.930 127.670 -5.740 RESID 143 (H): HA 4.920 4.920 4.732 0.188 RESID 143 (H): CA 54.050 54.050 55.077 -1.027 RESID 143 (H): H 8.300 8.300 8.408 -0.108 RESID 144 (F): N 125.280 125.280 126.342 -1.062 RESID 144 (F): HA 4.200 4.200 4.329 -0.129 RESID 144 (F): CA 59.880 59.880 58.774 1.106 RESID 144 (F): H 10.290 10.290 8.756 1.534 RESID 145 (G): N 108.730 108.730 106.040 2.690 RESID 145 (G): CA 45.640 45.640 44.644 0.996 RESID 145 (G): H 9.010 9.010 8.435 0.575 RESID 146 (N): N 114.440 114.440 120.139 -5.699 RESID 146 (N): HA 4.840 4.840 4.914 -0.074 RESID 146 (N): CA 52.550 52.550 52.118 0.432 RESID 146 (N): H 7.260 7.260 7.976 -0.716 RESID 147 (D): N 123.420 123.420 124.247 -0.827 RESID 147 (D): HA 4.410 4.410 4.317 0.093 RESID 147 (D): CA 57.780 57.780 58.073 -0.293 RESID 147 (D): H 8.960 8.960 8.809 0.151 RESID 148 (Y): N 120.140 120.140 120.817 -0.677 RESID 148 (Y): HA 4.200 4.200 4.057 0.143 RESID 148 (Y): CA 61.690 61.690 62.176 -0.486 RESID 148 (Y): H 8.370 8.370 8.156 0.214 RESID 149 (E): N 119.660 119.660 115.956 3.704 RESID 149 (E): HA 3.530 3.530 3.701 -0.171 RESID 149 (E): CA 59.790 59.790 59.803 -0.013 RESID 149 (E): H 8.310 8.310 8.897 -0.587 RESID 150 (D): N 118.270 118.270 120.358 -2.088 RESID 150 (D): HA 4.680 4.680 4.592 0.088 RESID 150 (D): CA 58.530 58.530 56.529 2.001 RESID 150 (D): H 7.990 7.990 7.788 0.202 RESID 151 (R): N 120.120 120.120 120.439 -0.319 RESID 151 (R): HA 3.980 3.980 3.960 0.020 RESID 151 (R): CA 59.400 59.400 59.606 -0.206 RESID 151 (R): H 8.080 8.080 8.297 -0.217 RESID 152 (Y): N 121.190 121.190 119.520 1.670 RESID 152 (Y): HA 3.840 3.840 4.092 -0.252 RESID 152 (Y): CA 61.980 61.980 61.433 0.547 RESID 152 (Y): H 8.440 8.440 8.549 -0.109 RESID 153 (Y): N 119.240 119.240 120.620 -1.380 RESID 153 (Y): HA 4.270 4.270 4.329 -0.059 RESID 153 (Y): CA 61.330 61.330 60.990 0.340 RESID 153 (Y): H 8.800 8.800 7.417 1.383 RESID 154 (R): N 116.780 116.780 116.964 -0.184 RESID 154 (R): HA 3.670 3.670 3.694 -0.024 RESID 154 (R): CA 59.750 59.750 58.983 0.767 RESID 154 (R): H 7.650 7.650 7.773 -0.123 RESID 155 (E): N 115.760 115.760 119.118 -3.358 RESID 155 (E): HA 4.080 4.080 4.099 -0.019 RESID 155 (E): CA 58.060 58.060 58.905 -0.845 RESID 155 (E): H 8.000 8.000 8.036 -0.036 RESID 156 (N): N 115.180 115.180 117.384 -2.204 RESID 156 (N): HA 4.610 4.610 4.108 0.502 RESID 156 (N): CA 54.340 54.340 53.618 0.722 RESID 156 (N): H 7.550 7.550 8.188 -0.638 RESID 157 (M): N 119.090 119.090 119.778 -0.688 RESID 157 (M): HA 3.640 3.640 3.897 -0.257 RESID 157 (M): CA 59.900 59.900 58.548 1.352 RESID 157 (M): H 7.550 7.550 7.253 0.297 RESID 158 (Y): N 114.330 114.330 114.109 0.221 RESID 158 (Y): HA 4.190 4.190 4.306 -0.116 RESID 158 (Y): CA 59.150 59.150 58.397 0.754 RESID 158 (Y): H 7.580 7.580 7.514 0.066 RESID 159 (R): N 118.600 118.600 119.843 -1.243 RESID 159 (R): HA 4.050 4.050 3.769 0.281 RESID 159 (R): CA 56.310 56.310 57.395 -1.085 RESID 159 (R): H 7.540 7.540 7.127 0.413 RESID 160 (Y): N 119.820 119.820 115.035 4.785 RESID 160 (Y): HA 4.930 4.930 4.969 -0.039 RESID 160 (Y): CA 54.140 54.140 53.362 0.777 RESID 160 (Y): H 7.400 7.400 7.053 0.347 RESID 161 (P): HA 4.460 4.460 4.646 -0.186 RESID 161 (P): CA 63.580 63.580 62.765 0.815 RESID 162 (N): N 115.480 115.480 117.783 -2.303 RESID 162 (N): HA 4.670 4.670 4.713 -0.043 RESID 162 (N): CA 51.570 51.570 53.995 -2.425 RESID 162 (N): H 8.500 8.500 8.610 -0.110 RESID 163 (Q): N 112.870 112.870 120.001 -7.131 RESID 163 (Q): HA 4.530 4.530 4.349 0.181 RESID 163 (Q): CA 54.240 54.240 57.030 -2.790 RESID 163 (Q): H 7.300 7.300 7.965 -0.665 RESID 164 (V): N 112.970 112.970 115.708 -2.738 RESID 164 (V): HA 4.920 4.920 4.556 0.364 RESID 164 (V): CA 58.770 58.770 59.410 -0.640 RESID 164 (V): H 8.610 8.610 7.910 0.700 RESID 165 (Y): N 121.190 121.190 121.740 -0.550 RESID 165 (Y): HA 5.570 5.570 4.565 1.005 RESID 165 (Y): CA 57.040 57.040 58.420 -1.380 RESID 165 (Y): H 8.430 8.430 8.749 -0.319 RESID 166 (Y): N 111.090 111.090 117.823 -6.733 RESID 166 (Y): HA 4.810 4.810 5.106 -0.296 RESID 166 (Y): CA 55.940 55.940 55.653 0.287 RESID 166 (Y): H 8.550 8.550 7.797 0.753 RESID 167 (R): N 121.560 121.560 120.396 1.164 RESID 167 (R): CA 54.440 54.440 52.741 1.699 RESID 167 (R): H 8.450 8.450 8.698 -0.248 RESID 168 (P): HA 4.560 4.560 4.367 0.193 RESID 168 (P): CA 63.550 63.550 61.822 1.728 RESID 169 (V): N 119.190 119.190 116.887 2.303 RESID 169 (V): HA 4.220 4.220 3.945 0.275 RESID 169 (V): CA 63.520 63.520 62.019 1.501 RESID 169 (V): H 8.580 8.580 8.304 0.276 RESID 170 (D): CA 54.400 54.400 54.171 0.229 RESID 171 (Q): N 115.590 115.590 119.578 -3.988 RESID 171 (Q): H 8.220 8.220 7.621 0.599 RESID 174 (N): CA 52.380 52.380 53.333 -0.953 RESID 175 (Q): N 119.820 119.820 118.598 1.222 RESID 175 (Q): HA 2.980 2.980 3.736 -0.756 RESID 175 (Q): CA 59.070 59.070 58.797 0.273 RESID 175 (Q): H 8.620 8.620 8.418 0.202 RESID 176 (N): N 117.320 117.320 118.142 -0.822 RESID 176 (N): HA 4.230 4.230 4.180 0.050 RESID 176 (N): CA 56.490 56.490 55.389 1.101 RESID 176 (N): H 8.400 8.400 8.299 0.101 RESID 177 (N): N 118.470 118.470 118.577 -0.107 RESID 177 (N): HA 4.560 4.560 4.460 0.101 RESID 177 (N): CA 56.160 56.160 56.226 -0.066 RESID 177 (N): H 8.590 8.590 7.971 0.619 RESID 178 (F): N 121.170 121.170 114.771 6.399 RESID 178 (F): HA 4.210 4.210 4.870 -0.660 RESID 178 (F): H 8.410 8.410 7.720 0.690 RESID 179 (V): N 120.330 120.330 119.973 0.357 RESID 179 (V): HA 3.430 3.430 3.210 0.220 RESID 179 (V): CA 67.690 67.690 65.657 2.033 RESID 179 (V): H 8.900 8.900 7.593 1.307 RESID 180 (H): N 116.640 116.640 119.611 -2.971 RESID 180 (H): HA 4.310 4.310 4.050 0.260 RESID 180 (H): CA 59.330 59.330 59.517 -0.187 RESID 180 (H): H 8.370 8.370 7.984 0.386 RESID 181 (D): N 118.490 118.490 118.758 -0.268 RESID 181 (D): HA 4.550 4.550 4.274 0.276 RESID 181 (D): CA 57.170 57.170 57.234 -0.064 RESID 181 (D): H 7.480 7.480 8.266 -0.786 RESID 182 (C): N 119.320 119.320 120.509 -1.189 RESID 182 (C): HA 4.680 4.680 4.547 0.133 RESID 182 (C): CA 58.460 58.460 61.992 -3.532 RESID 182 (C): H 8.080 8.080 8.056 0.024 RESID 183 (V): N 124.480 124.480 118.851 5.629 RESID 183 (V): HA 3.650 3.650 3.524 0.126 RESID 183 (V): CA 66.410 66.410 66.574 -0.164 RESID 183 (V): H 9.170 9.170 7.642 1.528 RESID 184 (N): N 116.530 116.530 118.705 -2.175 RESID 184 (N): HA 4.280 4.280 4.328 -0.048 RESID 184 (N): CA 56.650 56.650 56.543 0.107 RESID 184 (N): H 7.640 7.640 7.374 0.266 RESID 185 (I): N 117.850 117.850 118.148 -0.298 RESID 185 (I): HA 3.710 3.710 3.611 0.099 RESID 185 (I): CA 62.260 62.260 64.253 -1.993 RESID 185 (I): H 8.630 8.630 8.287 0.343 RESID 186 (T): N 117.980 117.980 116.696 1.284 RESID 186 (T): HA 4.020 4.020 3.995 0.025 RESID 186 (T): CA 68.820 68.820 66.712 2.108 RESID 186 (T): H 8.110 8.110 7.486 0.624 RESID 187 (V): N 120.320 120.320 120.971 -0.651 RESID 187 (V): HA 3.580 3.580 3.417 0.163 RESID 187 (V): CA 67.780 67.780 66.652 1.128 RESID 187 (V): H 8.700 8.700 8.485 0.215 RESID 188 (K): N 120.350 120.350 120.512 -0.162 RESID 188 (K): HA 4.010 4.010 4.128 -0.118 RESID 188 (K): CA 59.670 59.670 59.366 0.304 RESID 188 (K): H 7.790 7.790 7.712 0.078 RESID 189 (Q): N 115.390 115.390 116.043 -0.653 RESID 189 (Q): HA 3.990 3.990 4.318 -0.328 RESID 189 (Q): CA 57.150 57.150 57.294 -0.144 RESID 189 (Q): H 8.140 8.140 7.750 0.390 RESID 190 (H): N 116.800 116.800 115.063 1.737 RESID 190 (H): HA 4.560 4.560 4.791 -0.231 RESID 190 (H): CA 58.100 58.100 56.858 1.242 RESID 190 (H): H 7.800 7.800 7.921 -0.121 RESID 191 (T): N 110.420 110.420 109.658 0.762 RESID 191 (T): HA 4.360 4.360 4.613 -0.253 RESID 191 (T): CA 62.960 62.960 61.667 1.293 RESID 191 (T): H 7.910 7.910 7.624 0.286 RESID 198 (G): N 108.970 108.970 112.364 -3.394 RESID 198 (G): CA 45.600 45.600 46.105 -0.505 RESID 198 (G): H 8.150 8.150 8.493 -0.343 RESID 199 (E): N 119.480 119.480 123.164 -3.684 RESID 199 (E): HA 4.210 4.210 4.383 -0.173 RESID 199 (E): CA 56.320 56.320 54.818 1.502 RESID 199 (E): H 8.000 8.000 7.925 0.075 RESID 200 (N): N 118.430 118.430 122.444 -4.014 RESID 200 (N): HA 4.580 4.580 4.753 -0.173 RESID 200 (N): CA 53.260 53.260 52.917 0.343 RESID 200 (N): H 8.410 8.410 8.246 0.164 RESID 201 (F): N 120.550 120.550 117.669 2.881 RESID 201 (F): HA 5.160 5.160 4.783 0.377 RESID 201 (F): CA 57.010 57.010 56.623 0.387 RESID 201 (F): H 8.270 8.270 8.363 -0.093 RESID 202 (T): N 115.550 115.550 117.006 -1.456 RESID 202 (T): HA 4.640 4.640 4.739 -0.099 RESID 202 (T): CA 60.420 60.420 60.237 0.183 RESID 202 (T): H 9.650 9.650 8.851 0.799 RESID 203 (E): N 119.810 119.810 123.104 -3.294 RESID 203 (E): HA 4.030 4.030 4.091 -0.061 RESID 203 (E): CA 60.000 60.000 59.471 0.529 RESID 203 (E): H 9.090 9.090 8.996 0.094 RESID 204 (T): N 116.250 116.250 113.734 2.516 RESID 204 (T): HA 3.780 3.780 4.135 -0.355 RESID 204 (T): CA 66.760 66.760 65.402 1.358 RESID 204 (T): H 7.940 7.940 7.639 0.301 RESID 205 (D): N 119.350 119.350 122.676 -3.326 RESID 205 (D): HA 4.530 4.530 4.640 -0.110 RESID 205 (D): CA 58.190 58.190 57.413 0.776 RESID 205 (D): H 7.530 7.530 7.556 -0.026 RESID 206 (I): N 118.970 118.970 118.660 0.310 RESID 206 (I): HA 3.440 3.440 3.688 -0.248 RESID 206 (I): CA 64.700 64.700 64.076 0.624 RESID 206 (I): H 8.090 8.090 8.318 -0.228 RESID 207 (K): N 119.450 119.450 119.425 0.025 RESID 207 (K): HA 4.040 4.040 4.084 -0.044 RESID 207 (K): CA 59.270 59.270 59.053 0.217 RESID 207 (K): H 7.730 7.730 7.483 0.247 RESID 208 (I): N 119.710 119.710 121.044 -1.334 RESID 208 (I): HA 3.590 3.590 4.026 -0.436 RESID 208 (I): CA 65.150 65.150 63.522 1.628 RESID 208 (I): H 7.950 7.950 7.449 0.501 RESID 209 (M): N 119.250 119.250 120.826 -1.576 RESID 209 (M): HA 3.450 3.450 3.586 -0.136 RESID 209 (M): CA 60.010 60.010 60.079 -0.069 RESID 209 (M): H 8.860 8.860 8.701 0.159 RESID 210 (E): N 117.310 117.310 118.109 -0.799 RESID 210 (E): HA 3.610 3.610 3.933 -0.323 RESID 210 (E): CA 60.730 60.730 60.150 0.580 RESID 210 (E): H 8.530 8.530 8.058 0.472 RESID 211 (R): N 117.840 117.840 119.465 -1.625 RESID 211 (R): HA 4.150 4.150 4.094 0.056 RESID 211 (R): CA 58.550 58.550 58.519 0.031 RESID 211 (R): H 7.190 7.190 7.276 -0.086 RESID 212 (V): N 120.270 120.270 120.444 -0.174 RESID 212 (V): HA 3.470 3.470 3.641 -0.171 RESID 212 (V): CA 66.320 66.320 66.019 0.301 RESID 212 (V): H 8.290 8.290 7.900 0.390 RESID 213 (V): N 119.290 119.290 119.795 -0.505 RESID 213 (V): HA 3.620 3.620 3.509 0.111 RESID 213 (V): CA 66.230 66.230 66.825 -0.595 RESID 213 (V): H 9.090 9.090 8.434 0.656 RESID 214 (E): N 121.240 121.240 119.504 1.736 RESID 214 (E): HA 3.540 3.540 3.879 -0.339 RESID 214 (E): CA 61.010 61.010 59.467 1.543 RESID 214 (E): H 8.060 8.060 7.805 0.255 RESID 215 (Q): N 114.670 114.670 117.561 -2.891 RESID 215 (Q): HA 3.940 3.940 3.985 -0.045 RESID 215 (Q): CA 58.590 58.590 58.027 0.563 RESID 215 (Q): H 7.110 7.110 8.533 -1.423 RESID 216 (M): N 119.420 119.420 119.473 -0.053 RESID 216 (M): HA 4.120 4.120 4.258 -0.138 RESID 216 (M): CA 59.800 59.800 57.491 2.309 RESID 216 (M): H 7.930 7.930 7.864 0.066 RESID 217 (C): N 119.180 119.180 117.664 1.516 RESID 217 (C): HA 4.360 4.360 4.259 0.101 RESID 217 (C): CA 59.830 59.830 62.192 -2.362 RESID 217 (C): H 9.290 9.290 7.611 1.679 RESID 218 (I): N 123.830 123.830 120.385 3.445 RESID 218 (I): HA 3.480 3.480 3.839 -0.359 RESID 218 (I): CA 66.760 66.760 64.496 2.264 RESID 218 (I): H 8.290 8.290 7.712 0.578 RESID 219 (T): N 118.510 118.510 114.692 3.818 RESID 219 (T): HA 3.880 3.880 3.944 -0.064 RESID 219 (T): CA 67.270 67.270 66.300 0.970 RESID 219 (T): H 8.040 8.040 8.447 -0.407 RESID 220 (Q): N 122.470 122.470 119.253 3.217 RESID 220 (Q): HA 3.620 3.620 4.065 -0.445 RESID 220 (Q): CA 58.570 58.570 57.719 0.851 RESID 220 (Q): H 8.800 8.800 7.787 1.013 RESID 221 (Y): N 120.710 120.710 121.864 -1.154 RESID 221 (Y): HA 2.880 2.880 4.169 -1.289 RESID 221 (Y): CA 62.150 62.150 61.885 0.265 RESID 221 (Y): H 8.580 8.580 8.339 0.241 RESID 222 (Q): N 119.940 119.940 117.044 2.896 RESID 222 (Q): HA 3.700 3.700 3.800 -0.100 RESID 222 (Q): CA 59.080 59.080 59.567 -0.487 RESID 222 (Q): H 8.190 8.190 8.407 -0.217 RESID 223 (R): N 119.010 119.010 120.051 -1.041 RESID 223 (R): HA 3.950 3.950 4.358 -0.408 RESID 223 (R): CA 59.290 59.290 59.305 -0.015 RESID 223 (R): H 8.040 8.040 7.415 0.625 RESID 224 (E): N 117.730 117.730 119.160 -1.430 RESID 224 (E): HA 4.000 4.000 3.987 0.013 RESID 224 (E): CA 57.720 57.720 58.864 -1.144 RESID 224 (E): H 8.300 8.300 8.582 -0.282 RESID 225 (S): N 115.010 115.010 114.649 0.361 RESID 225 (S): HA 3.940 3.940 3.878 0.062 RESID 225 (S): CA 61.080 61.080 62.485 -1.405 RESID 225 (S): H 8.300 8.300 8.039 0.261 RESID 226 (Q): N 120.360 120.360 121.539 -1.179 RESID 226 (Q): HA 4.120 4.120 4.129 -0.009 RESID 226 (Q): CA 57.900 57.900 58.945 -1.045 RESID 226 (Q): H 7.610 7.610 7.433 0.177 RESID 227 (A): N 120.990 120.990 120.467 0.523 RESID 227 (A): HA 4.140 4.140 4.120 0.020 RESID 227 (A): CA 53.870 53.870 54.250 -0.380 RESID 227 (A): H 7.590 7.590 7.672 -0.082 RESID 228 (Y): N 118.640 118.640 119.665 -1.025 RESID 228 (Y): HA 4.210 4.210 4.144 0.066 RESID 228 (Y): CA 59.880 59.880 60.565 -0.685 RESID 228 (Y): H 7.910 7.910 7.892 0.018 RESID 229 (Y): N 118.590 118.590 115.543 3.047 RESID 229 (Y): HA 4.340 4.340 3.896 0.444 RESID 229 (Y): CA 59.080 59.080 60.364 -1.284 RESID 229 (Y): H 7.860 7.860 7.864 -0.004 RESID 230 (Q): N 119.830 119.830 115.437 4.393 RESID 230 (Q): HA 4.210 4.210 4.003 0.207 RESID 230 (Q): CA 56.230 56.230 56.906 -0.676 RESID 230 (Q): H 7.910 7.910 7.918 -0.008 RESID 231 (R): N 120.870 120.870 117.497 3.373 RESID 231 (R): HA 4.220 4.220 4.666 -0.446 RESID 231 (R): CA 56.720 56.720 54.569 2.151 RESID 231 (R): H 7.970 7.970 7.774 0.196 RESID 232 (G): N 109.490 109.490 108.004 1.486 RESID 232 (G): CA 45.090 45.090 44.729 0.361 RESID 233 (A): N 124.100 124.100 127.863 -3.763 RESID 233 (A): HA 4.340 4.340 4.192 0.148 RESID 233 (A): CA 52.330 52.330 52.838 -0.508 RESID 233 (A): H 8.070 8.070 8.705 -0.635 N HA C CA CB H RESID 94 (L): 1.619 -0.601 ----- 0.447 ----- -0.029 RESID 95 (V): 3.743 -0.115 ----- 1.234 ----- -0.193 RESID 96 (P): ----- -0.119 ----- 0.285 ----- ----- RESID 97 (R): -2.550 -0.298 ----- 0.278 ----- -0.014 RESID 98 (G): -1.171 ----- ----- -0.353 ----- -0.213 RESID 99 (S): -1.782 -0.124 ----- -0.181 ----- 0.148 RESID 100 (H): -8.407 0.021 ----- 0.563 ----- 0.168 RESID 101 (M): 0.150 0.079 ----- 0.268 ----- 0.404 RESID 102 (S): -3.194 -0.185 ----- 0.409 ----- -0.069 RESID 103 (N): -0.656 -0.130 ----- -0.126 ----- 0.037 RESID 104 (K): 1.089 -0.013 ----- -0.953 ----- -0.160 RESID 105 (P): ----- -0.167 ----- 0.318 ----- ----- RESID 106 (S): 1.029 -0.216 ----- 0.263 ----- 0.139 RESID 107 (K): 1.103 0.010 ----- -0.605 ----- -0.240 RESID 108 (P): ----- 0.015 ----- 0.079 ----- ----- RESID 109 (K): -3.867 -0.180 ----- 0.342 ----- 0.352 RESID 110 (T): -4.924 -0.267 ----- 0.025 ----- -0.408 RESID 111 (N): -3.203 -0.102 ----- 0.021 ----- -0.239 RESID 112 (M): 1.782 -0.324 ----- 0.438 ----- 0.535 RESID 113 (K): 1.589 -0.213 ----- 0.714 ----- -0.049 RESID 114 (H): -0.107 -0.264 ----- -0.523 ----- -0.021 RESID 115 (V): -0.620 -0.322 ----- -0.627 ----- -0.521 RESID 116 (A): -0.521 -0.248 ----- 0.576 ----- 0.062 RESID 117 (G): 0.850 ----- ----- -0.436 ----- -0.190 RESID 118 (A): 1.822 -0.043 ----- 0.658 ----- 0.629 RESID 119 (A): -1.685 -0.143 ----- -0.660 ----- -0.186 RESID 120 (A): -2.278 -0.221 ----- 0.091 ----- -0.200 RESID 121 (A): -1.241 -0.456 ----- 0.183 ----- -0.031 RESID 122 (G): -0.336 ----- ----- -0.311 ----- -1.630 RESID 123 (A): -1.388 -0.500 ----- 0.521 ----- -0.086 RESID 124 (V): -0.675 -0.356 ----- 0.130 ----- -0.092 RESID 125 (V): 0.003 -0.355 ----- 0.148 ----- -0.054 RESID 126 (G): -1.069 ----- ----- -0.374 ----- 0.019 RESID 127 (G): -0.979 ----- ----- 0.328 ----- 0.179 RESID 128 (L): -1.343 -0.107 ----- -1.135 ----- 0.005 RESID 129 (G): 1.921 ----- ----- 1.867 ----- 0.482 RESID 130 (G): -0.530 ----- ----- 0.198 ----- 1.198 RESID 131 (Y): -3.181 -0.312 ----- 2.846 ----- -0.203 RESID 132 (M): -3.825 0.108 ----- -1.184 ----- 0.469 RESID 133 (L): -6.743 0.178 ----- -0.274 ----- 0.207 RESID 134 (G): 2.646 ----- ----- -0.987 ----- 0.768 RESID 135 (S): -0.851 -0.121 ----- 0.269 ----- -0.375 RESID 136 (V): 1.315 -0.452 ----- 2.254 ----- 0.608 RESID 137 (M): 2.866 0.037 ----- -2.183 ----- 0.403 RESID 138 (S): -3.895 -0.224 ----- -0.109 ----- -0.191 RESID 139 (R): 3.899 0.052 ----- -0.625 ----- 0.558 RESID 140 (P): ----- -0.080 ----- -0.730 ----- ----- RESID 141 (L): 9.106 -0.194 ----- -0.342 ----- 0.091 RESID 142 (I): 4.660 -0.238 ----- -0.136 ----- -0.311 RESID 143 (H): -5.740 0.188 ----- -1.027 ----- -0.108 RESID 144 (F): -1.062 -0.129 ----- 1.106 ----- 1.534 RESID 145 (G): 2.690 ----- ----- 0.996 ----- 0.575 RESID 146 (N): -5.699 -0.074 ----- 0.432 ----- -0.716 RESID 147 (D): -0.827 0.093 ----- -0.293 ----- 0.151 RESID 148 (Y): -0.677 0.143 ----- -0.486 ----- 0.214 RESID 149 (E): 3.704 -0.171 ----- -0.013 ----- -0.587 RESID 150 (D): -2.088 0.088 ----- 2.001 ----- 0.202 RESID 151 (R): -0.319 0.020 ----- -0.206 ----- -0.217 RESID 152 (Y): 1.670 -0.252 ----- 0.547 ----- -0.109 RESID 153 (Y): -1.380 -0.059 ----- 0.340 ----- 1.383 RESID 154 (R): -0.184 -0.024 ----- 0.767 ----- -0.123 RESID 155 (E): -3.358 -0.019 ----- -0.845 ----- -0.036 RESID 156 (N): -2.204 0.502 ----- 0.722 ----- -0.638 RESID 157 (M): -0.688 -0.257 ----- 1.352 ----- 0.297 RESID 158 (Y): 0.221 -0.116 ----- 0.754 ----- 0.066 RESID 159 (R): -1.243 0.281 ----- -1.085 ----- 0.413 RESID 160 (Y): 4.785 -0.039 ----- 0.777 ----- 0.347 RESID 161 (P): ----- -0.186 ----- 0.815 ----- ----- RESID 162 (N): -2.303 -0.043 ----- -2.425 ----- -0.110 RESID 163 (Q): -7.131 0.181 ----- -2.790 ----- -0.665 RESID 164 (V): -2.738 0.364 ----- -0.640 ----- 0.700 RESID 165 (Y): -0.550 1.005 ----- -1.380 ----- -0.319 RESID 166 (Y): -6.733 -0.296 ----- 0.287 ----- 0.753 RESID 167 (R): 1.164 ----- ----- 1.699 ----- -0.248 RESID 168 (P): ----- 0.193 ----- 1.728 ----- ----- RESID 169 (V): 2.303 0.275 ----- 1.501 ----- 0.276 RESID 170 (D): ----- ----- ----- 0.229 ----- ----- RESID 171 (Q): -3.988 ----- ----- ----- ----- 0.599 RESID 174 (N): ----- ----- ----- -0.953 ----- ----- RESID 175 (Q): 1.222 -0.756 ----- 0.273 ----- 0.202 RESID 176 (N): -0.822 0.050 ----- 1.101 ----- 0.101 RESID 177 (N): -0.107 0.101 ----- -0.066 ----- 0.619 RESID 178 (F): 6.399 -0.660 ----- ----- ----- 0.690 RESID 179 (V): 0.357 0.220 ----- 2.033 ----- 1.307 RESID 180 (H): -2.971 0.260 ----- -0.187 ----- 0.386 RESID 181 (D): -0.268 0.276 ----- -0.064 ----- -0.786 RESID 182 (C): -1.189 0.133 ----- -3.532 ----- 0.024 RESID 183 (V): 5.629 0.126 ----- -0.164 ----- 1.528 RESID 184 (N): -2.175 -0.048 ----- 0.107 ----- 0.266 RESID 185 (I): -0.298 0.099 ----- -1.993 ----- 0.343 RESID 186 (T): 1.284 0.025 ----- 2.108 ----- 0.624 RESID 187 (V): -0.651 0.163 ----- 1.128 ----- 0.215 RESID 188 (K): -0.162 -0.118 ----- 0.304 ----- 0.078 RESID 189 (Q): -0.653 -0.328 ----- -0.144 ----- 0.390 RESID 190 (H): 1.737 -0.231 ----- 1.242 ----- -0.121 RESID 191 (T): 0.762 -0.253 ----- 1.293 ----- 0.286 RESID 198 (G): -3.394 ----- ----- -0.505 ----- -0.343 RESID 199 (E): -3.684 -0.173 ----- 1.502 ----- 0.075 RESID 200 (N): -4.014 -0.173 ----- 0.343 ----- 0.164 RESID 201 (F): 2.881 0.377 ----- 0.387 ----- -0.093 RESID 202 (T): -1.456 -0.099 ----- 0.183 ----- 0.799 RESID 203 (E): -3.294 -0.061 ----- 0.529 ----- 0.094 RESID 204 (T): 2.516 -0.355 ----- 1.358 ----- 0.301 RESID 205 (D): -3.326 -0.110 ----- 0.776 ----- -0.026 RESID 206 (I): 0.310 -0.248 ----- 0.624 ----- -0.228 RESID 207 (K): 0.025 -0.044 ----- 0.217 ----- 0.247 RESID 208 (I): -1.334 -0.436 ----- 1.628 ----- 0.501 RESID 209 (M): -1.576 -0.136 ----- -0.069 ----- 0.159 RESID 210 (E): -0.799 -0.323 ----- 0.580 ----- 0.472 RESID 211 (R): -1.625 0.056 ----- 0.031 ----- -0.086 RESID 212 (V): -0.174 -0.171 ----- 0.301 ----- 0.390 RESID 213 (V): -0.505 0.111 ----- -0.595 ----- 0.656 RESID 214 (E): 1.736 -0.339 ----- 1.543 ----- 0.255 RESID 215 (Q): -2.891 -0.045 ----- 0.563 ----- -1.423 RESID 216 (M): -0.053 -0.138 ----- 2.309 ----- 0.066 RESID 217 (C): 1.516 0.101 ----- -2.362 ----- 1.679 RESID 218 (I): 3.445 -0.359 ----- 2.264 ----- 0.578 RESID 219 (T): 3.818 -0.064 ----- 0.970 ----- -0.407 RESID 220 (Q): 3.217 -0.445 ----- 0.851 ----- 1.013 RESID 221 (Y): -1.154 -1.289 ----- 0.265 ----- 0.241 RESID 222 (Q): 2.896 -0.100 ----- -0.487 ----- -0.217 RESID 223 (R): -1.041 -0.408 ----- -0.015 ----- 0.625 RESID 224 (E): -1.430 0.013 ----- -1.144 ----- -0.282 RESID 225 (S): 0.361 0.062 ----- -1.405 ----- 0.261 RESID 226 (Q): -1.179 -0.009 ----- -1.045 ----- 0.177 RESID 227 (A): 0.523 0.020 ----- -0.380 ----- -0.082 RESID 228 (Y): -1.025 0.066 ----- -0.685 ----- 0.018 RESID 229 (Y): 3.047 0.444 ----- -1.284 ----- -0.004 RESID 230 (Q): 4.393 0.207 ----- -0.676 ----- -0.008 RESID 231 (R): 3.373 -0.446 ----- 2.151 ----- 0.196 RESID 232 (G): 1.486 ----- ----- 0.361 ----- ----- RESID 233 (A): -3.763 0.148 ----- -0.508 ----- -0.635 DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 125 Average Difference: 0.365 +/- 2.806 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 141 Average Difference: 0.077 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 131 Average Difference: -0.146 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 125 Average Difference: -0.134 +/- 0.498 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 109.420 1.170 RESID 93 (G): CA 45.090 45.090 44.805 0.285 RESID 93 (G): H 8.400 8.400 8.170 0.230 RESID 94 (L): N 121.830 121.830 125.631 -3.801 RESID 94 (L): HA 4.350 4.350 4.583 -0.233 RESID 94 (L): CA 54.930 54.930 54.802 0.128 RESID 94 (L): H 8.090 8.090 8.432 -0.342 RESID 95 (V): N 123.650 123.650 121.488 2.162 RESID 95 (V): HA 4.390 4.390 4.493 -0.103 RESID 95 (V): CA 59.790 59.790 58.619 1.171 RESID 95 (V): H 8.190 8.190 7.680 0.510 RESID 96 (P): HA 4.400 4.400 4.565 -0.165 RESID 96 (P): CA 63.090 63.090 63.110 -0.020 RESID 97 (R): N 122.070 122.070 121.498 0.572 RESID 97 (R): HA 4.300 4.300 4.580 -0.280 RESID 97 (R): CA 56.330 56.330 56.337 -0.007 RESID 97 (R): H 8.480 8.480 8.522 -0.042 RESID 98 (G): N 110.220 110.220 110.658 -0.438 RESID 98 (G): CA 45.110 45.110 45.037 0.073 RESID 98 (G): H 8.450 8.450 8.478 -0.028 RESID 99 (S): N 115.430 115.430 115.752 -0.322 RESID 99 (S): HA 4.410 4.410 4.621 -0.211 RESID 99 (S): CA 58.260 58.260 58.324 -0.064 RESID 99 (S): H 8.210 8.210 7.997 0.213 RESID 100 (H): N 120.530 120.530 122.498 -1.968 RESID 100 (H): HA 4.710 4.710 4.746 -0.036 RESID 100 (H): CA 55.450 55.450 56.700 -1.250 RESID 100 (H): H 8.580 8.580 8.485 0.095 RESID 101 (M): N 121.880 121.880 123.502 -1.622 RESID 101 (M): HA 4.470 4.470 4.785 -0.315 RESID 101 (M): CA 55.420 55.420 55.094 0.326 RESID 101 (M): H 8.360 8.360 8.079 0.281 RESID 102 (S): N 117.310 117.310 119.176 -1.866 RESID 102 (S): HA 4.440 4.440 4.578 -0.138 RESID 102 (S): CA 58.130 58.130 57.713 0.417 RESID 102 (S): H 8.420 8.420 8.509 -0.089 RESID 103 (N): N 121.190 121.190 120.258 0.932 RESID 103 (N): HA 4.720 4.720 4.873 -0.153 RESID 103 (N): CA 52.960 52.960 53.176 -0.216 RESID 103 (N): H 8.460 8.460 8.485 -0.025 RESID 104 (K): N 122.860 122.860 119.146 3.714 RESID 104 (K): HA 4.590 4.590 4.475 0.115 RESID 104 (K): CA 54.130 54.130 55.057 -0.927 RESID 104 (K): H 8.270 8.270 8.120 0.150 RESID 105 (P): HA 4.450 4.450 4.494 -0.044 RESID 105 (P): CA 63.070 63.070 63.039 0.031 RESID 106 (S): N 117.030 117.030 118.839 -1.809 RESID 106 (S): HA 4.430 4.430 4.671 -0.241 RESID 106 (S): CA 58.040 58.040 57.659 0.381 RESID 106 (S): H 8.460 8.460 8.544 -0.084 RESID 107 (K): N 124.250 124.250 120.262 3.988 RESID 107 (K): HA 4.620 4.620 4.636 -0.016 RESID 107 (K): CA 54.150 54.150 54.543 -0.393 RESID 107 (K): H 8.350 8.350 8.265 0.085 RESID 108 (P): HA 4.410 4.410 4.412 -0.002 RESID 108 (P): CA 63.010 63.010 62.915 0.095 RESID 109 (K): N 122.100 122.100 122.502 -0.402 RESID 109 (K): HA 4.330 4.330 4.605 -0.275 RESID 109 (K): CA 56.320 56.320 55.774 0.546 RESID 109 (K): H 8.520 8.520 8.274 0.246 RESID 110 (T): N 115.400 115.400 118.124 -2.724 RESID 110 (T): HA 4.320 4.320 4.532 -0.212 RESID 110 (T): CA 61.600 61.600 61.910 -0.310 RESID 110 (T): H 8.140 8.140 8.447 -0.307 RESID 111 (N): N 121.410 121.410 125.361 -3.951 RESID 111 (N): HA 4.720 4.720 4.821 -0.101 RESID 111 (N): CA 53.030 53.030 53.429 -0.399 RESID 111 (N): H 8.540 8.540 8.721 -0.181 RESID 112 (M): N 121.350 121.350 122.997 -1.647 RESID 112 (M): HA 4.430 4.430 4.537 -0.107 RESID 112 (M): CA 55.380 55.380 55.967 -0.587 RESID 112 (M): H 8.350 8.350 8.281 0.069 RESID 113 (K): N 122.440 122.440 126.439 -3.999 RESID 113 (K): HA 4.240 4.240 4.369 -0.129 RESID 113 (K): CA 56.310 56.310 55.889 0.421 RESID 113 (K): H 8.300 8.300 8.501 -0.201 RESID 114 (H): N 120.690 120.690 119.548 1.142 RESID 114 (H): HA 4.680 4.680 4.976 -0.296 RESID 114 (H): CA 55.240 55.240 55.248 -0.008 RESID 114 (H): H 8.500 8.500 8.188 0.312 RESID 115 (V): N 122.760 122.760 121.846 0.914 RESID 115 (V): HA 4.080 4.080 4.303 -0.223 RESID 115 (V): CA 61.950 61.950 62.333 -0.383 RESID 115 (V): H 8.180 8.180 8.328 -0.148 RESID 116 (A): N 128.280 128.280 127.499 0.781 RESID 116 (A): HA 4.290 4.290 5.367 -1.077 RESID 116 (A): CA 52.530 52.530 51.810 0.720 RESID 116 (A): H 8.460 8.460 9.295 -0.835 RESID 117 (G): N 108.690 108.690 107.450 1.240 RESID 117 (G): CA 45.040 45.040 45.402 -0.362 RESID 117 (G): H 8.370 8.370 10.424 -2.054 RESID 118 (A): N 123.840 123.840 123.571 0.269 RESID 118 (A): HA 4.280 4.280 4.488 -0.208 RESID 118 (A): CA 52.410 52.410 51.962 0.448 RESID 118 (A): H 8.140 8.140 8.255 -0.115 RESID 119 (A): N 123.300 123.300 125.396 -2.096 RESID 119 (A): HA 4.260 4.260 4.631 -0.371 RESID 119 (A): CA 52.320 52.320 51.876 0.445 RESID 119 (A): H 8.290 8.290 8.409 -0.119 RESID 120 (A): N 123.370 123.370 125.629 -2.259 RESID 120 (A): HA 4.250 4.250 4.475 -0.225 RESID 120 (A): CA 52.290 52.290 51.600 0.690 RESID 120 (A): H 8.210 8.210 8.418 -0.208 RESID 121 (A): N 123.340 123.340 125.070 -1.730 RESID 121 (A): HA 4.280 4.280 4.384 -0.104 RESID 121 (A): CA 52.600 52.600 51.965 0.635 RESID 121 (A): H 8.240 8.240 8.481 -0.241 RESID 122 (G): N 107.920 107.920 109.852 -1.932 RESID 122 (G): CA 45.040 45.040 45.105 -0.065 RESID 122 (G): H 8.270 8.270 8.352 -0.082 RESID 123 (A): N 123.510 123.510 127.593 -4.083 RESID 123 (A): HA 4.340 4.340 4.652 -0.312 RESID 123 (A): CA 52.230 52.230 52.177 0.053 RESID 123 (A): H 8.060 8.060 8.351 -0.291 RESID 124 (V): N 119.700 119.700 122.557 -2.857 RESID 124 (V): HA 4.100 4.100 4.535 -0.435 RESID 124 (V): CA 62.240 62.240 61.543 0.697 RESID 124 (V): H 8.130 8.130 8.251 -0.121 RESID 125 (V): N 124.750 124.750 126.490 -1.740 RESID 125 (V): HA 4.080 4.080 4.205 -0.125 RESID 125 (V): CA 62.520 62.520 62.810 -0.290 RESID 125 (V): H 8.260 8.260 8.438 -0.178 RESID 126 (G): N 113.270 113.270 112.626 0.644 RESID 126 (G): CA 45.240 45.240 44.484 0.756 RESID 126 (G): H 8.550 8.550 8.479 0.071 RESID 127 (G): N 108.440 108.440 107.399 1.041 RESID 127 (G): CA 45.260 45.260 45.156 0.104 RESID 127 (G): H 8.260 8.260 8.255 0.005 RESID 128 (L): N 121.690 121.690 118.047 3.643 RESID 128 (L): HA 4.350 4.350 4.448 -0.098 RESID 128 (L): CA 54.850 54.850 54.232 0.618 RESID 128 (L): H 8.200 8.200 7.170 1.030 RESID 129 (G): N 109.760 109.760 108.222 1.538 RESID 129 (G): CA 46.130 46.130 45.683 0.447 RESID 129 (G): H 8.510 8.510 8.295 0.215 RESID 130 (G): N 109.030 109.030 106.440 2.590 RESID 130 (G): CA 45.090 45.090 44.764 0.326 RESID 130 (G): H 8.330 8.330 7.840 0.490 RESID 131 (Y): N 117.720 117.720 120.654 -2.934 RESID 131 (Y): HA 4.450 4.450 4.323 0.127 RESID 131 (Y): CA 58.020 58.020 56.889 1.131 RESID 131 (Y): H 7.750 7.750 7.491 0.259 RESID 132 (M): N 121.170 121.170 125.824 -4.654 RESID 132 (M): HA 4.520 4.520 4.429 0.091 RESID 132 (M): CA 53.620 53.620 53.908 -0.289 RESID 132 (M): H 9.070 9.070 8.479 0.591 RESID 133 (L): N 121.230 121.230 122.162 -0.932 RESID 133 (L): HA 4.500 4.500 4.751 -0.251 RESID 133 (L): CA 53.250 53.250 54.432 -1.182 RESID 133 (L): H 8.060 8.060 7.603 0.457 RESID 134 (G): N 114.860 114.860 106.450 8.410 RESID 134 (G): CA 44.810 44.810 44.831 -0.021 RESID 134 (G): H 9.350 9.350 8.069 1.281 RESID 135 (S): N 113.130 113.130 114.911 -1.781 RESID 135 (S): HA 4.440 4.440 4.576 -0.136 RESID 135 (S): CA 58.390 58.390 58.853 -0.463 RESID 135 (S): H 8.290 8.290 8.676 -0.386 RESID 136 (V): N 121.920 121.920 121.020 0.900 RESID 136 (V): HA 4.040 4.040 4.008 0.032 RESID 136 (V): CA 64.070 64.070 62.538 1.532 RESID 136 (V): H 8.460 8.460 7.851 0.609 RESID 137 (M): N 126.160 126.160 122.431 3.729 RESID 137 (M): HA 4.780 4.780 4.725 0.055 RESID 137 (M): CA 53.730 53.730 54.724 -0.994 RESID 137 (M): H 8.860 8.860 7.947 0.913 RESID 138 (S): N 116.210 116.210 116.845 -0.635 RESID 138 (S): HA 4.310 4.310 4.159 0.151 RESID 138 (S): CA 58.660 58.660 59.240 -0.580 RESID 138 (S): H 8.400 8.400 8.565 -0.165 RESID 139 (R): N 126.130 126.130 120.372 5.758 RESID 139 (R): HA 4.400 4.400 4.732 -0.332 RESID 139 (R): CA 54.970 54.970 53.385 1.585 RESID 139 (R): H 8.620 8.620 7.806 0.814 RESID 140 (P): HA 4.360 4.360 4.628 -0.268 RESID 140 (P): CA 62.440 62.440 63.214 -0.774 RESID 141 (L): N 125.170 125.170 118.768 6.402 RESID 141 (L): HA 4.550 4.550 4.719 -0.169 RESID 141 (L): CA 54.310 54.310 54.136 0.174 RESID 141 (L): H 8.680 8.680 8.034 0.646 RESID 142 (I): N 122.270 122.270 118.892 3.378 RESID 142 (I): HA 3.920 3.920 3.853 0.067 RESID 142 (I): CA 59.500 59.500 59.269 0.231 RESID 142 (I): H 6.950 6.950 7.135 -0.185 RESID 143 (H): N 121.930 121.930 127.134 -5.204 RESID 143 (H): HA 4.920 4.920 4.807 0.113 RESID 143 (H): CA 54.050 54.050 54.792 -0.743 RESID 143 (H): H 8.300 8.300 8.438 -0.138 RESID 144 (F): N 125.280 125.280 125.056 0.224 RESID 144 (F): HA 4.200 4.200 4.450 -0.250 RESID 144 (F): CA 59.880 59.880 58.770 1.110 RESID 144 (F): H 10.290 10.290 8.844 1.446 RESID 145 (G): N 108.730 108.730 106.101 2.629 RESID 145 (G): CA 45.640 45.640 45.001 0.639 RESID 145 (G): H 9.010 9.010 8.495 0.515 RESID 146 (N): N 114.440 114.440 119.283 -4.843 RESID 146 (N): HA 4.840 4.840 4.920 -0.080 RESID 146 (N): CA 52.550 52.550 52.318 0.232 RESID 146 (N): H 7.260 7.260 7.955 -0.695 RESID 147 (D): N 123.420 123.420 119.952 3.468 RESID 147 (D): HA 4.410 4.410 4.622 -0.212 RESID 147 (D): CA 57.780 57.780 56.259 1.521 RESID 147 (D): H 8.960 8.960 8.679 0.281 RESID 148 (Y): N 120.140 120.140 121.875 -1.735 RESID 148 (Y): HA 4.200 4.200 4.343 -0.143 RESID 148 (Y): CA 61.690 61.690 61.661 0.029 RESID 148 (Y): H 8.370 8.370 8.204 0.166 RESID 149 (E): N 119.660 119.660 117.918 1.742 RESID 149 (E): HA 3.530 3.530 3.859 -0.329 RESID 149 (E): CA 59.790 59.790 59.262 0.528 RESID 149 (E): H 8.310 8.310 9.043 -0.733 RESID 150 (D): N 118.270 118.270 119.802 -1.532 RESID 150 (D): HA 4.680 4.680 4.416 0.264 RESID 150 (D): CA 58.530 58.530 56.900 1.630 RESID 150 (D): H 7.990 7.990 8.133 -0.143 RESID 151 (R): N 120.120 120.120 120.256 -0.136 RESID 151 (R): HA 3.980 3.980 3.995 -0.015 RESID 151 (R): CA 59.400 59.400 58.790 0.610 RESID 151 (R): H 8.080 8.080 8.130 -0.050 RESID 152 (Y): N 121.190 121.190 119.404 1.786 RESID 152 (Y): HA 3.840 3.840 3.977 -0.137 RESID 152 (Y): CA 61.980 61.980 62.173 -0.193 RESID 152 (Y): H 8.440 8.440 8.011 0.429 RESID 153 (Y): N 119.240 119.240 120.847 -1.607 RESID 153 (Y): HA 4.270 4.270 4.349 -0.079 RESID 153 (Y): CA 61.330 61.330 61.461 -0.131 RESID 153 (Y): H 8.800 8.800 7.894 0.906 RESID 154 (R): N 116.780 116.780 117.050 -0.270 RESID 154 (R): HA 3.670 3.670 3.867 -0.197 RESID 154 (R): CA 59.750 59.750 58.957 0.793 RESID 154 (R): H 7.650 7.650 8.327 -0.677 RESID 155 (E): N 115.760 115.760 117.747 -1.987 RESID 155 (E): HA 4.080 4.080 4.205 -0.126 RESID 155 (E): CA 58.060 58.060 58.393 -0.333 RESID 155 (E): H 8.000 8.000 7.620 0.380 RESID 156 (N): N 115.180 115.180 118.143 -2.963 RESID 156 (N): HA 4.610 4.610 4.164 0.446 RESID 156 (N): CA 54.340 54.340 53.480 0.860 RESID 156 (N): H 7.550 7.550 8.338 -0.788 RESID 157 (M): N 119.090 119.090 119.297 -0.207 RESID 157 (M): HA 3.640 3.640 3.853 -0.213 RESID 157 (M): CA 59.900 59.900 58.361 1.539 RESID 157 (M): H 7.550 7.550 7.279 0.271 RESID 158 (Y): N 114.330 114.330 111.632 2.698 RESID 158 (Y): HA 4.190 4.190 4.345 -0.155 RESID 158 (Y): CA 59.150 59.150 58.436 0.714 RESID 158 (Y): H 7.580 7.580 7.303 0.277 RESID 159 (R): N 118.600 118.600 120.183 -1.583 RESID 159 (R): HA 4.050 4.050 3.790 0.260 RESID 159 (R): CA 56.310 56.310 57.370 -1.060 RESID 159 (R): H 7.540 7.540 6.846 0.694 RESID 160 (Y): N 119.820 119.820 113.931 5.889 RESID 160 (Y): HA 4.930 4.930 4.942 -0.012 RESID 160 (Y): CA 54.140 54.140 53.595 0.545 RESID 160 (Y): H 7.400 7.400 6.840 0.560 RESID 161 (P): HA 4.460 4.460 4.532 -0.072 RESID 161 (P): CA 63.580 63.580 62.660 0.920 RESID 162 (N): N 115.480 115.480 115.625 -0.145 RESID 162 (N): HA 4.670 4.670 4.773 -0.103 RESID 162 (N): CA 51.570 51.570 53.102 -1.532 RESID 162 (N): H 8.500 8.500 8.521 -0.021 RESID 163 (Q): N 112.870 112.870 118.409 -5.539 RESID 163 (Q): HA 4.530 4.530 4.385 0.145 RESID 163 (Q): CA 54.240 54.240 55.694 -1.454 RESID 163 (Q): H 7.300 7.300 7.845 -0.545 RESID 164 (V): N 112.970 112.970 117.677 -4.707 RESID 164 (V): HA 4.920 4.920 4.227 0.693 RESID 164 (V): CA 58.770 58.770 60.832 -2.062 RESID 164 (V): H 8.610 8.610 8.123 0.487 RESID 165 (Y): N 121.190 121.190 125.294 -4.104 RESID 165 (Y): HA 5.570 5.570 4.743 0.827 RESID 165 (Y): CA 57.040 57.040 57.602 -0.562 RESID 165 (Y): H 8.430 8.430 8.253 0.177 RESID 166 (Y): N 111.090 111.090 116.621 -5.531 RESID 166 (Y): HA 4.810 4.810 4.876 -0.066 RESID 166 (Y): CA 55.940 55.940 56.593 -0.653 RESID 166 (Y): H 8.550 8.550 8.231 0.319 RESID 167 (R): N 121.560 121.560 120.123 1.437 RESID 167 (R): CA 54.440 54.440 52.717 1.723 RESID 167 (R): H 8.450 8.450 8.839 -0.389 RESID 168 (P): HA 4.560 4.560 4.408 0.152 RESID 168 (P): CA 63.550 63.550 61.807 1.743 RESID 169 (V): N 119.190 119.190 116.405 2.785 RESID 169 (V): HA 4.220 4.220 3.930 0.290 RESID 169 (V): CA 63.520 63.520 61.077 2.443 RESID 169 (V): H 8.580 8.580 8.157 0.423 RESID 170 (D): CA 54.400 54.400 53.339 1.061 RESID 171 (Q): N 115.590 115.590 117.942 -2.352 RESID 171 (Q): H 8.220 8.220 7.202 1.018 RESID 174 (N): CA 52.380 52.380 53.012 -0.632 RESID 175 (Q): N 119.820 119.820 119.348 0.472 RESID 175 (Q): HA 2.980 2.980 3.847 -0.867 RESID 175 (Q): CA 59.070 59.070 59.053 0.016 RESID 175 (Q): H 8.620 8.620 8.453 0.167 RESID 176 (N): N 117.320 117.320 117.986 -0.666 RESID 176 (N): HA 4.230 4.230 4.195 0.035 RESID 176 (N): CA 56.490 56.490 55.779 0.711 RESID 176 (N): H 8.400 8.400 8.447 -0.047 RESID 177 (N): N 118.470 118.470 118.530 -0.060 RESID 177 (N): HA 4.560 4.560 4.430 0.130 RESID 177 (N): CA 56.160 56.160 56.438 -0.278 RESID 177 (N): H 8.590 8.590 7.837 0.753 RESID 178 (F): N 121.170 121.170 115.322 5.848 RESID 178 (F): HA 4.210 4.210 4.823 -0.613 RESID 178 (F): H 8.410 8.410 7.749 0.661 RESID 179 (V): N 120.330 120.330 120.413 -0.083 RESID 179 (V): HA 3.430 3.430 3.076 0.354 RESID 179 (V): CA 67.690 67.690 66.910 0.780 RESID 179 (V): H 8.900 8.900 7.718 1.182 RESID 180 (H): N 116.640 116.640 119.093 -2.453 RESID 180 (H): HA 4.310 4.310 4.129 0.181 RESID 180 (H): CA 59.330 59.330 60.002 -0.671 RESID 180 (H): H 8.370 8.370 8.204 0.166 RESID 181 (D): N 118.490 118.490 119.330 -0.840 RESID 181 (D): HA 4.550 4.550 4.402 0.148 RESID 181 (D): CA 57.170 57.170 56.349 0.821 RESID 181 (D): H 7.480 7.480 7.646 -0.166 RESID 182 (C): N 119.320 119.320 120.554 -1.234 RESID 182 (C): HA 4.680 4.680 4.521 0.159 RESID 182 (C): CA 58.460 58.460 62.205 -3.745 RESID 182 (C): H 8.080 8.080 7.867 0.213 RESID 183 (V): N 124.480 124.480 119.720 4.760 RESID 183 (V): HA 3.650 3.650 3.542 0.108 RESID 183 (V): CA 66.410 66.410 66.760 -0.350 RESID 183 (V): H 9.170 9.170 7.610 1.560 RESID 184 (N): N 116.530 116.530 119.253 -2.723 RESID 184 (N): HA 4.280 4.280 4.291 -0.011 RESID 184 (N): CA 56.650 56.650 56.450 0.200 RESID 184 (N): H 7.640 7.640 7.381 0.259 RESID 185 (I): N 117.850 117.850 119.308 -1.458 RESID 185 (I): HA 3.710 3.710 3.873 -0.163 RESID 185 (I): CA 62.260 62.260 64.273 -2.013 RESID 185 (I): H 8.630 8.630 7.743 0.887 RESID 186 (T): N 117.980 117.980 117.199 0.781 RESID 186 (T): HA 4.020 4.020 4.173 -0.153 RESID 186 (T): CA 68.820 68.820 67.300 1.520 RESID 186 (T): H 8.110 8.110 8.231 -0.121 RESID 187 (V): N 120.320 120.320 120.560 -0.240 RESID 187 (V): HA 3.580 3.580 3.585 -0.005 RESID 187 (V): CA 67.780 67.780 65.633 2.147 RESID 187 (V): H 8.700 8.700 8.201 0.499 RESID 188 (K): N 120.350 120.350 118.132 2.218 RESID 188 (K): HA 4.010 4.010 4.189 -0.179 RESID 188 (K): CA 59.670 59.670 58.886 0.784 RESID 188 (K): H 7.790 7.790 7.311 0.479 RESID 189 (Q): N 115.390 115.390 117.634 -2.244 RESID 189 (Q): HA 3.990 3.990 4.207 -0.217 RESID 189 (Q): CA 57.150 57.150 57.383 -0.233 RESID 189 (Q): H 8.140 8.140 8.012 0.128 RESID 190 (H): N 116.800 116.800 114.436 2.364 RESID 190 (H): HA 4.560 4.560 4.545 0.015 RESID 190 (H): CA 58.100 58.100 58.103 -0.003 RESID 190 (H): H 7.800 7.800 7.883 -0.083 RESID 191 (T): N 110.420 110.420 110.865 -0.445 RESID 191 (T): HA 4.360 4.360 4.588 -0.228 RESID 191 (T): CA 62.960 62.960 61.988 0.972 RESID 191 (T): H 7.910 7.910 8.170 -0.260 RESID 198 (G): N 108.970 108.970 107.420 1.550 RESID 198 (G): CA 45.600 45.600 44.726 0.874 RESID 198 (G): H 8.150 8.150 8.300 -0.150 RESID 199 (E): N 119.480 119.480 119.589 -0.109 RESID 199 (E): HA 4.210 4.210 4.117 0.093 RESID 199 (E): CA 56.320 56.320 55.959 0.361 RESID 199 (E): H 8.000 8.000 8.445 -0.445 RESID 200 (N): N 118.430 118.430 123.585 -5.155 RESID 200 (N): HA 4.580 4.580 4.788 -0.208 RESID 200 (N): CA 53.260 53.260 52.723 0.537 RESID 200 (N): H 8.410 8.410 7.081 1.329 RESID 201 (F): N 120.550 120.550 118.056 2.494 RESID 201 (F): HA 5.160 5.160 5.111 0.049 RESID 201 (F): CA 57.010 57.010 56.231 0.779 RESID 201 (F): H 8.270 8.270 7.843 0.427 RESID 202 (T): N 115.550 115.550 112.062 3.488 RESID 202 (T): HA 4.640 4.640 4.757 -0.117 RESID 202 (T): CA 60.420 60.420 59.864 0.556 RESID 202 (T): H 9.650 9.650 8.781 0.869 RESID 203 (E): N 119.810 119.810 121.039 -1.229 RESID 203 (E): HA 4.030 4.030 4.061 -0.031 RESID 203 (E): CA 60.000 60.000 60.018 -0.018 RESID 203 (E): H 9.090 9.090 9.086 0.004 RESID 204 (T): N 116.250 116.250 114.138 2.112 RESID 204 (T): HA 3.780 3.780 4.141 -0.361 RESID 204 (T): CA 66.760 66.760 65.028 1.732 RESID 204 (T): H 7.940 7.940 7.624 0.316 RESID 205 (D): N 119.350 119.350 123.370 -4.020 RESID 205 (D): HA 4.530 4.530 4.349 0.181 RESID 205 (D): CA 58.190 58.190 57.407 0.783 RESID 205 (D): H 7.530 7.530 7.869 -0.339 RESID 206 (I): N 118.970 118.970 118.648 0.322 RESID 206 (I): HA 3.440 3.440 3.671 -0.231 RESID 206 (I): CA 64.700 64.700 63.964 0.736 RESID 206 (I): H 8.090 8.090 7.955 0.135 RESID 207 (K): N 119.450 119.450 119.160 0.290 RESID 207 (K): HA 4.040 4.040 4.183 -0.143 RESID 207 (K): CA 59.270 59.270 58.586 0.684 RESID 207 (K): H 7.730 7.730 7.975 -0.245 RESID 208 (I): N 119.710 119.710 120.840 -1.130 RESID 208 (I): HA 3.590 3.590 3.881 -0.291 RESID 208 (I): CA 65.150 65.150 64.390 0.760 RESID 208 (I): H 7.950 7.950 7.194 0.756 RESID 209 (M): N 119.250 119.250 119.386 -0.136 RESID 209 (M): HA 3.450 3.450 3.836 -0.386 RESID 209 (M): CA 60.010 60.010 59.981 0.029 RESID 209 (M): H 8.860 8.860 8.749 0.111 RESID 210 (E): N 117.310 117.310 117.902 -0.592 RESID 210 (E): HA 3.610 3.610 3.815 -0.205 RESID 210 (E): CA 60.730 60.730 59.414 1.316 RESID 210 (E): H 8.530 8.530 7.883 0.647 RESID 211 (R): N 117.840 117.840 118.603 -0.763 RESID 211 (R): HA 4.150 4.150 4.009 0.141 RESID 211 (R): CA 58.550 58.550 58.283 0.267 RESID 211 (R): H 7.190 7.190 7.529 -0.339 RESID 212 (V): N 120.270 120.270 121.007 -0.737 RESID 212 (V): HA 3.470 3.470 3.587 -0.117 RESID 212 (V): CA 66.320 66.320 65.282 1.038 RESID 212 (V): H 8.290 8.290 7.627 0.663 RESID 213 (V): N 119.290 119.290 120.022 -0.732 RESID 213 (V): HA 3.620 3.620 3.424 0.196 RESID 213 (V): CA 66.230 66.230 67.166 -0.936 RESID 213 (V): H 9.090 9.090 8.423 0.667 RESID 214 (E): N 121.240 121.240 118.382 2.858 RESID 214 (E): HA 3.540 3.540 3.921 -0.381 RESID 214 (E): CA 61.010 61.010 58.922 2.088 RESID 214 (E): H 8.060 8.060 7.449 0.611 RESID 215 (Q): N 114.670 114.670 118.355 -3.685 RESID 215 (Q): HA 3.940 3.940 3.909 0.031 RESID 215 (Q): CA 58.590 58.590 58.349 0.242 RESID 215 (Q): H 7.110 7.110 8.344 -1.234 RESID 216 (M): N 119.420 119.420 115.171 4.249 RESID 216 (M): HA 4.120 4.120 4.441 -0.321 RESID 216 (M): CA 59.800 59.800 58.142 1.658 RESID 216 (M): H 7.930 7.930 7.981 -0.051 RESID 217 (C): N 119.180 119.180 119.732 -0.552 RESID 217 (C): HA 4.360 4.360 4.229 0.131 RESID 217 (C): CA 59.830 59.830 62.238 -2.408 RESID 217 (C): H 9.290 9.290 7.753 1.537 RESID 218 (I): N 123.830 123.830 119.726 4.104 RESID 218 (I): HA 3.480 3.480 3.896 -0.416 RESID 218 (I): CA 66.760 66.760 64.350 2.410 RESID 218 (I): H 8.290 8.290 8.144 0.146 RESID 219 (T): N 118.510 118.510 115.109 3.401 RESID 219 (T): HA 3.880 3.880 3.834 0.046 RESID 219 (T): CA 67.270 67.270 65.896 1.374 RESID 219 (T): H 8.040 8.040 7.654 0.386 RESID 220 (Q): N 122.470 122.470 119.128 3.342 RESID 220 (Q): HA 3.620 3.620 4.076 -0.456 RESID 220 (Q): CA 58.570 58.570 57.657 0.913 RESID 220 (Q): H 8.800 8.800 7.771 1.029 RESID 221 (Y): N 120.710 120.710 122.076 -1.366 RESID 221 (Y): HA 2.880 2.880 4.165 -1.285 RESID 221 (Y): CA 62.150 62.150 61.988 0.162 RESID 221 (Y): H 8.580 8.580 8.438 0.142 RESID 222 (Q): N 119.940 119.940 117.473 2.467 RESID 222 (Q): HA 3.700 3.700 3.711 -0.011 RESID 222 (Q): CA 59.080 59.080 59.639 -0.559 RESID 222 (Q): H 8.190 8.190 8.477 -0.287 RESID 223 (R): N 119.010 119.010 119.724 -0.714 RESID 223 (R): HA 3.950 3.950 4.112 -0.162 RESID 223 (R): CA 59.290 59.290 58.759 0.531 RESID 223 (R): H 8.040 8.040 7.373 0.667 RESID 224 (E): N 117.730 117.730 118.633 -0.903 RESID 224 (E): HA 4.000 4.000 4.043 -0.043 RESID 224 (E): CA 57.720 57.720 58.765 -1.045 RESID 224 (E): H 8.300 8.300 8.660 -0.360 RESID 225 (S): N 115.010 115.010 115.279 -0.269 RESID 225 (S): HA 3.940 3.940 4.257 -0.317 RESID 225 (S): CA 61.080 61.080 61.880 -0.799 RESID 225 (S): H 8.300 8.300 8.408 -0.108 RESID 226 (Q): N 120.360 120.360 122.020 -1.660 RESID 226 (Q): HA 4.120 4.120 4.246 -0.126 RESID 226 (Q): CA 57.900 57.900 58.877 -0.977 RESID 226 (Q): H 7.610 7.610 7.556 0.054 RESID 227 (A): N 120.990 120.990 120.361 0.629 RESID 227 (A): HA 4.140 4.140 4.038 0.102 RESID 227 (A): CA 53.870 53.870 53.925 -0.055 RESID 227 (A): H 7.590 7.590 7.533 0.057 RESID 228 (Y): N 118.640 118.640 120.397 -1.757 RESID 228 (Y): HA 4.210 4.210 4.089 0.121 RESID 228 (Y): CA 59.880 59.880 61.417 -1.537 RESID 228 (Y): H 7.910 7.910 7.780 0.130 RESID 229 (Y): N 118.590 118.590 115.433 3.157 RESID 229 (Y): HA 4.340 4.340 4.059 0.281 RESID 229 (Y): CA 59.080 59.080 57.932 1.148 RESID 229 (Y): H 7.860 7.860 7.682 0.178 RESID 230 (Q): N 119.830 119.830 121.426 -1.596 RESID 230 (Q): HA 4.210 4.210 3.707 0.503 RESID 230 (Q): CA 56.230 56.230 55.695 0.535 RESID 230 (Q): H 7.910 7.910 7.243 0.667 RESID 231 (R): N 120.870 120.870 125.753 -4.883 RESID 231 (R): HA 4.220 4.220 4.423 -0.203 RESID 231 (R): CA 56.720 56.720 55.150 1.570 RESID 231 (R): H 7.970 7.970 8.625 -0.655 RESID 232 (G): N 109.490 109.490 108.702 0.788 RESID 232 (G): CA 45.090 45.090 45.377 -0.287 RESID 233 (A): N 124.100 124.100 121.336 2.764 RESID 233 (A): HA 4.340 4.340 4.196 0.144 RESID 233 (A): CA 52.330 52.330 52.333 -0.002 RESID 233 (A): H 8.070 8.070 7.754 0.316 N HA C CA CB H RESID 94 (L): -3.801 -0.233 ----- 0.128 ----- -0.342 RESID 95 (V): 2.162 -0.103 ----- 1.171 ----- 0.510 RESID 96 (P): ----- -0.165 ----- -0.020 ----- ----- RESID 97 (R): 0.572 -0.280 ----- -0.007 ----- -0.042 RESID 98 (G): -0.438 ----- ----- 0.073 ----- -0.028 RESID 99 (S): -0.322 -0.211 ----- -0.064 ----- 0.213 RESID 100 (H): -1.968 -0.036 ----- -1.250 ----- 0.095 RESID 101 (M): -1.622 -0.315 ----- 0.326 ----- 0.281 RESID 102 (S): -1.866 -0.138 ----- 0.417 ----- -0.089 RESID 103 (N): 0.932 -0.153 ----- -0.216 ----- -0.025 RESID 104 (K): 3.714 0.115 ----- -0.927 ----- 0.150 RESID 105 (P): ----- -0.044 ----- 0.031 ----- ----- RESID 106 (S): -1.809 -0.241 ----- 0.381 ----- -0.084 RESID 107 (K): 3.988 -0.016 ----- -0.393 ----- 0.085 RESID 108 (P): ----- -0.002 ----- 0.095 ----- ----- RESID 109 (K): -0.402 -0.275 ----- 0.546 ----- 0.246 RESID 110 (T): -2.724 -0.212 ----- -0.310 ----- -0.307 RESID 111 (N): -3.951 -0.101 ----- -0.399 ----- -0.181 RESID 112 (M): -1.647 -0.107 ----- -0.587 ----- 0.069 RESID 113 (K): -3.999 -0.129 ----- 0.421 ----- -0.201 RESID 114 (H): 1.142 -0.296 ----- -0.008 ----- 0.312 RESID 115 (V): 0.914 -0.223 ----- -0.383 ----- -0.148 RESID 116 (A): 0.781 -1.077 ----- 0.720 ----- -0.835 RESID 117 (G): 1.240 ----- ----- -0.362 ----- -2.054 RESID 118 (A): 0.269 -0.208 ----- 0.448 ----- -0.115 RESID 119 (A): -2.096 -0.371 ----- 0.445 ----- -0.119 RESID 120 (A): -2.259 -0.225 ----- 0.690 ----- -0.208 RESID 121 (A): -1.730 -0.104 ----- 0.635 ----- -0.241 RESID 122 (G): -1.932 ----- ----- -0.065 ----- -0.082 RESID 123 (A): -4.083 -0.312 ----- 0.053 ----- -0.291 RESID 124 (V): -2.857 -0.435 ----- 0.697 ----- -0.121 RESID 125 (V): -1.740 -0.125 ----- -0.290 ----- -0.178 RESID 126 (G): 0.644 ----- ----- 0.756 ----- 0.071 RESID 127 (G): 1.041 ----- ----- 0.104 ----- 0.005 RESID 128 (L): 3.643 -0.098 ----- 0.618 ----- 1.030 RESID 129 (G): 1.538 ----- ----- 0.447 ----- 0.215 RESID 130 (G): 2.590 ----- ----- 0.326 ----- 0.490 RESID 131 (Y): -2.934 0.127 ----- 1.131 ----- 0.259 RESID 132 (M): -4.654 0.091 ----- -0.289 ----- 0.591 RESID 133 (L): -0.932 -0.251 ----- -1.182 ----- 0.457 RESID 134 (G): 8.410 ----- ----- -0.021 ----- 1.281 RESID 135 (S): -1.781 -0.136 ----- -0.463 ----- -0.386 RESID 136 (V): 0.900 0.032 ----- 1.532 ----- 0.609 RESID 137 (M): 3.729 0.055 ----- -0.994 ----- 0.913 RESID 138 (S): -0.635 0.151 ----- -0.580 ----- -0.165 RESID 139 (R): 5.758 -0.332 ----- 1.585 ----- 0.814 RESID 140 (P): ----- -0.268 ----- -0.774 ----- ----- RESID 141 (L): 6.402 -0.169 ----- 0.174 ----- 0.646 RESID 142 (I): 3.378 0.067 ----- 0.231 ----- -0.185 RESID 143 (H): -5.204 0.113 ----- -0.743 ----- -0.138 RESID 144 (F): 0.224 -0.250 ----- 1.110 ----- 1.446 RESID 145 (G): 2.629 ----- ----- 0.639 ----- 0.515 RESID 146 (N): -4.843 -0.080 ----- 0.232 ----- -0.695 RESID 147 (D): 3.468 -0.212 ----- 1.521 ----- 0.281 RESID 148 (Y): -1.735 -0.143 ----- 0.029 ----- 0.166 RESID 149 (E): 1.742 -0.329 ----- 0.528 ----- -0.733 RESID 150 (D): -1.532 0.264 ----- 1.630 ----- -0.143 RESID 151 (R): -0.136 -0.015 ----- 0.610 ----- -0.050 RESID 152 (Y): 1.786 -0.137 ----- -0.193 ----- 0.429 RESID 153 (Y): -1.607 -0.079 ----- -0.131 ----- 0.906 RESID 154 (R): -0.270 -0.197 ----- 0.793 ----- -0.677 RESID 155 (E): -1.987 -0.126 ----- -0.333 ----- 0.380 RESID 156 (N): -2.963 0.446 ----- 0.860 ----- -0.788 RESID 157 (M): -0.207 -0.213 ----- 1.539 ----- 0.271 RESID 158 (Y): 2.698 -0.155 ----- 0.714 ----- 0.277 RESID 159 (R): -1.583 0.260 ----- -1.060 ----- 0.694 RESID 160 (Y): 5.889 -0.012 ----- 0.545 ----- 0.560 RESID 161 (P): ----- -0.072 ----- 0.920 ----- ----- RESID 162 (N): -0.145 -0.103 ----- -1.532 ----- -0.021 RESID 163 (Q): -5.539 0.145 ----- -1.454 ----- -0.545 RESID 164 (V): -4.707 0.693 ----- -2.062 ----- 0.487 RESID 165 (Y): -4.104 0.827 ----- -0.562 ----- 0.177 RESID 166 (Y): -5.531 -0.066 ----- -0.653 ----- 0.319 RESID 167 (R): 1.437 ----- ----- 1.723 ----- -0.389 RESID 168 (P): ----- 0.152 ----- 1.743 ----- ----- RESID 169 (V): 2.785 0.290 ----- 2.443 ----- 0.423 RESID 170 (D): ----- ----- ----- 1.061 ----- ----- RESID 171 (Q): -2.352 ----- ----- ----- ----- 1.018 RESID 174 (N): ----- ----- ----- -0.632 ----- ----- RESID 175 (Q): 0.472 -0.867 ----- 0.016 ----- 0.167 RESID 176 (N): -0.666 0.035 ----- 0.711 ----- -0.047 RESID 177 (N): -0.060 0.130 ----- -0.278 ----- 0.753 RESID 178 (F): 5.848 -0.613 ----- ----- ----- 0.661 RESID 179 (V): -0.083 0.354 ----- 0.780 ----- 1.182 RESID 180 (H): -2.453 0.181 ----- -0.671 ----- 0.166 RESID 181 (D): -0.840 0.148 ----- 0.821 ----- -0.166 RESID 182 (C): -1.234 0.159 ----- -3.745 ----- 0.213 RESID 183 (V): 4.760 0.108 ----- -0.350 ----- 1.560 RESID 184 (N): -2.723 -0.011 ----- 0.200 ----- 0.259 RESID 185 (I): -1.458 -0.163 ----- -2.013 ----- 0.887 RESID 186 (T): 0.781 -0.153 ----- 1.520 ----- -0.121 RESID 187 (V): -0.240 -0.005 ----- 2.147 ----- 0.499 RESID 188 (K): 2.218 -0.179 ----- 0.784 ----- 0.479 RESID 189 (Q): -2.244 -0.217 ----- -0.233 ----- 0.128 RESID 190 (H): 2.364 0.015 ----- -0.003 ----- -0.083 RESID 191 (T): -0.445 -0.228 ----- 0.972 ----- -0.260 RESID 198 (G): 1.550 ----- ----- 0.874 ----- -0.150 RESID 199 (E): -0.109 0.093 ----- 0.361 ----- -0.445 RESID 200 (N): -5.155 -0.208 ----- 0.537 ----- 1.329 RESID 201 (F): 2.494 0.049 ----- 0.779 ----- 0.427 RESID 202 (T): 3.488 -0.117 ----- 0.556 ----- 0.869 RESID 203 (E): -1.229 -0.031 ----- -0.018 ----- 0.004 RESID 204 (T): 2.112 -0.361 ----- 1.732 ----- 0.316 RESID 205 (D): -4.020 0.181 ----- 0.783 ----- -0.339 RESID 206 (I): 0.322 -0.231 ----- 0.736 ----- 0.135 RESID 207 (K): 0.290 -0.143 ----- 0.684 ----- -0.245 RESID 208 (I): -1.130 -0.291 ----- 0.760 ----- 0.756 RESID 209 (M): -0.136 -0.386 ----- 0.029 ----- 0.111 RESID 210 (E): -0.592 -0.205 ----- 1.316 ----- 0.647 RESID 211 (R): -0.763 0.141 ----- 0.267 ----- -0.339 RESID 212 (V): -0.737 -0.117 ----- 1.038 ----- 0.663 RESID 213 (V): -0.732 0.196 ----- -0.936 ----- 0.667 RESID 214 (E): 2.858 -0.381 ----- 2.088 ----- 0.611 RESID 215 (Q): -3.685 0.031 ----- 0.242 ----- -1.234 RESID 216 (M): 4.249 -0.321 ----- 1.658 ----- -0.051 RESID 217 (C): -0.552 0.131 ----- -2.408 ----- 1.537 RESID 218 (I): 4.104 -0.416 ----- 2.410 ----- 0.146 RESID 219 (T): 3.401 0.046 ----- 1.374 ----- 0.386 RESID 220 (Q): 3.342 -0.456 ----- 0.913 ----- 1.029 RESID 221 (Y): -1.366 -1.285 ----- 0.162 ----- 0.142 RESID 222 (Q): 2.467 -0.011 ----- -0.559 ----- -0.287 RESID 223 (R): -0.714 -0.162 ----- 0.531 ----- 0.667 RESID 224 (E): -0.903 -0.043 ----- -1.045 ----- -0.360 RESID 225 (S): -0.269 -0.317 ----- -0.799 ----- -0.108 RESID 226 (Q): -1.660 -0.126 ----- -0.977 ----- 0.054 RESID 227 (A): 0.629 0.102 ----- -0.055 ----- 0.057 RESID 228 (Y): -1.757 0.121 ----- -1.537 ----- 0.130 RESID 229 (Y): 3.157 0.281 ----- 1.148 ----- 0.178 RESID 230 (Q): -1.596 0.503 ----- 0.535 ----- 0.667 RESID 231 (R): -4.883 -0.203 ----- 1.570 ----- -0.655 RESID 232 (G): 0.788 ----- ----- -0.287 ----- ----- RESID 233 (A): 2.764 0.144 ----- -0.002 ----- 0.316 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 125 Average Difference: 0.072 +/- 2.761 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 141 Average Difference: 0.082 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 131 Average Difference: -0.224 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 125 Average Difference: -0.175 +/- 0.542 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 111.750 -1.160 RESID 93 (G): CA 45.090 45.090 44.844 0.246 RESID 93 (G): H 8.400 8.400 7.981 0.419 RESID 94 (L): N 121.830 121.830 120.657 1.173 RESID 94 (L): HA 4.350 4.350 4.726 -0.376 RESID 94 (L): CA 54.930 54.930 54.107 0.823 RESID 94 (L): H 8.090 8.090 7.900 0.190 RESID 95 (V): N 123.650 123.650 122.851 0.799 RESID 95 (V): HA 4.390 4.390 4.481 -0.091 RESID 95 (V): CA 59.790 59.790 59.131 0.659 RESID 95 (V): H 8.190 8.190 8.096 0.094 RESID 96 (P): HA 4.400 4.400 4.672 -0.272 RESID 96 (P): CA 63.090 63.090 62.722 0.368 RESID 97 (R): N 122.070 122.070 123.434 -1.364 RESID 97 (R): HA 4.300 4.300 4.418 -0.118 RESID 97 (R): CA 56.330 56.330 55.798 0.532 RESID 97 (R): H 8.480 8.480 8.755 -0.275 RESID 98 (G): N 110.220 110.220 108.617 1.603 RESID 98 (G): CA 45.110 45.110 44.302 0.808 RESID 98 (G): H 8.450 8.450 8.269 0.181 RESID 99 (S): N 115.430 115.430 118.608 -3.178 RESID 99 (S): HA 4.410 4.410 4.598 -0.188 RESID 99 (S): CA 58.260 58.260 57.346 0.914 RESID 99 (S): H 8.210 8.210 7.882 0.328 RESID 100 (H): N 120.530 120.530 123.526 -2.996 RESID 100 (H): HA 4.710 4.710 4.954 -0.244 RESID 100 (H): CA 55.450 55.450 56.148 -0.698 RESID 100 (H): H 8.580 8.580 8.526 0.054 RESID 101 (M): N 121.880 121.880 120.198 1.682 RESID 101 (M): HA 4.470 4.470 4.688 -0.218 RESID 101 (M): CA 55.420 55.420 55.384 0.036 RESID 101 (M): H 8.360 8.360 8.517 -0.157 RESID 102 (S): N 117.310 117.310 117.645 -0.335 RESID 102 (S): HA 4.440 4.440 4.597 -0.157 RESID 102 (S): CA 58.130 58.130 58.863 -0.733 RESID 102 (S): H 8.420 8.420 8.129 0.291 RESID 103 (N): N 121.190 121.190 120.916 0.274 RESID 103 (N): HA 4.720 4.720 4.741 -0.021 RESID 103 (N): CA 52.960 52.960 53.679 -0.719 RESID 103 (N): H 8.460 8.460 8.383 0.077 RESID 104 (K): N 122.860 122.860 121.931 0.929 RESID 104 (K): HA 4.590 4.590 4.788 -0.198 RESID 104 (K): CA 54.130 54.130 53.942 0.188 RESID 104 (K): H 8.270 8.270 8.533 -0.263 RESID 105 (P): HA 4.450 4.450 4.536 -0.086 RESID 105 (P): CA 63.070 63.070 63.078 -0.007 RESID 106 (S): N 117.030 117.030 118.989 -1.959 RESID 106 (S): HA 4.430 4.430 4.752 -0.322 RESID 106 (S): CA 58.040 58.040 57.911 0.129 RESID 106 (S): H 8.460 8.460 8.109 0.351 RESID 107 (K): N 124.250 124.250 122.084 2.166 RESID 107 (K): HA 4.620 4.620 4.679 -0.059 RESID 107 (K): CA 54.150 54.150 54.693 -0.543 RESID 107 (K): H 8.350 8.350 8.269 0.081 RESID 108 (P): HA 4.410 4.410 4.471 -0.061 RESID 108 (P): CA 63.010 63.010 62.995 0.014 RESID 109 (K): N 122.100 122.100 125.746 -3.646 RESID 109 (K): HA 4.330 4.330 4.464 -0.134 RESID 109 (K): CA 56.320 56.320 56.073 0.247 RESID 109 (K): H 8.520 8.520 8.462 0.058 RESID 110 (T): N 115.400 115.400 120.872 -5.472 RESID 110 (T): HA 4.320 4.320 4.572 -0.252 RESID 110 (T): CA 61.600 61.600 62.222 -0.622 RESID 110 (T): H 8.140 8.140 8.303 -0.163 RESID 111 (N): N 121.410 121.410 124.152 -2.742 RESID 111 (N): HA 4.720 4.720 4.914 -0.194 RESID 111 (N): CA 53.030 53.030 52.651 0.379 RESID 111 (N): H 8.540 8.540 8.658 -0.118 RESID 112 (M): N 121.350 121.350 121.198 0.152 RESID 112 (M): HA 4.430 4.430 4.511 -0.081 RESID 112 (M): CA 55.380 55.380 55.955 -0.575 RESID 112 (M): H 8.350 8.350 8.444 -0.094 RESID 113 (K): N 122.440 122.440 125.692 -3.252 RESID 113 (K): HA 4.240 4.240 4.515 -0.275 RESID 113 (K): CA 56.310 56.310 56.016 0.294 RESID 113 (K): H 8.300 8.300 8.668 -0.368 RESID 114 (H): N 120.690 120.690 120.455 0.235 RESID 114 (H): HA 4.680 4.680 4.840 -0.160 RESID 114 (H): CA 55.240 55.240 55.508 -0.268 RESID 114 (H): H 8.500 8.500 8.144 0.356 RESID 115 (V): N 122.760 122.760 121.405 1.355 RESID 115 (V): HA 4.080 4.080 4.443 -0.363 RESID 115 (V): CA 61.950 61.950 61.855 0.095 RESID 115 (V): H 8.180 8.180 8.112 0.068 RESID 116 (A): N 128.280 128.280 128.509 -0.229 RESID 116 (A): HA 4.290 4.290 4.748 -0.458 RESID 116 (A): CA 52.530 52.530 52.425 0.105 RESID 116 (A): H 8.460 8.460 8.437 0.023 RESID 117 (G): N 108.690 108.690 108.335 0.355 RESID 117 (G): CA 45.040 45.040 45.210 -0.170 RESID 117 (G): H 8.370 8.370 8.217 0.153 RESID 118 (A): N 123.840 123.840 121.869 1.971 RESID 118 (A): HA 4.280 4.280 5.460 -1.180 RESID 118 (A): CA 52.410 52.410 52.463 -0.053 RESID 118 (A): H 8.140 8.140 10.673 -2.533 RESID 119 (A): N 123.300 123.300 122.215 1.085 RESID 119 (A): HA 4.260 4.260 5.377 -1.117 RESID 119 (A): CA 52.320 52.320 52.111 0.209 RESID 119 (A): H 8.290 8.290 10.662 -2.372 RESID 120 (A): N 123.370 123.370 122.806 0.564 RESID 120 (A): HA 4.250 4.250 4.556 -0.306 RESID 120 (A): CA 52.290 52.290 52.145 0.145 RESID 120 (A): H 8.210 8.210 8.368 -0.158 RESID 121 (A): N 123.340 123.340 125.934 -2.594 RESID 121 (A): HA 4.280 4.280 4.623 -0.343 RESID 121 (A): CA 52.600 52.600 52.650 -0.050 RESID 121 (A): H 8.240 8.240 8.379 -0.139 RESID 122 (G): N 107.920 107.920 109.474 -1.554 RESID 122 (G): CA 45.040 45.040 45.340 -0.300 RESID 122 (G): H 8.270 8.270 8.491 -0.221 RESID 123 (A): N 123.510 123.510 126.204 -2.694 RESID 123 (A): HA 4.340 4.340 4.364 -0.024 RESID 123 (A): CA 52.230 52.230 52.199 0.031 RESID 123 (A): H 8.060 8.060 8.239 -0.179 RESID 124 (V): N 119.700 119.700 123.467 -3.767 RESID 124 (V): HA 4.100 4.100 4.491 -0.391 RESID 124 (V): CA 62.240 62.240 62.064 0.176 RESID 124 (V): H 8.130 8.130 8.392 -0.262 RESID 125 (V): N 124.750 124.750 125.425 -0.675 RESID 125 (V): HA 4.080 4.080 4.386 -0.306 RESID 125 (V): CA 62.520 62.520 61.892 0.629 RESID 125 (V): H 8.260 8.260 8.208 0.052 RESID 126 (G): N 113.270 113.270 112.185 1.085 RESID 126 (G): CA 45.240 45.240 45.130 0.110 RESID 126 (G): H 8.550 8.550 8.583 -0.033 RESID 127 (G): N 108.440 108.440 109.481 -1.041 RESID 127 (G): CA 45.260 45.260 45.481 -0.221 RESID 127 (G): H 8.260 8.260 8.013 0.247 RESID 128 (L): N 121.690 121.690 125.991 -4.301 RESID 128 (L): HA 4.350 4.350 4.072 0.278 RESID 128 (L): CA 54.850 54.850 55.670 -0.820 RESID 128 (L): H 8.200 8.200 8.329 -0.129 RESID 129 (G): N 109.760 109.760 107.446 2.314 RESID 129 (G): CA 46.130 46.130 45.459 0.671 RESID 129 (G): H 8.510 8.510 8.243 0.267 RESID 130 (G): N 109.030 109.030 109.975 -0.945 RESID 130 (G): CA 45.090 45.090 44.733 0.357 RESID 130 (G): H 8.330 8.330 8.300 0.030 RESID 131 (Y): N 117.720 117.720 119.423 -1.703 RESID 131 (Y): HA 4.450 4.450 4.550 -0.100 RESID 131 (Y): CA 58.020 58.020 56.876 1.144 RESID 131 (Y): H 7.750 7.750 7.395 0.355 RESID 132 (M): N 121.170 121.170 121.884 -0.714 RESID 132 (M): HA 4.520 4.520 4.604 -0.084 RESID 132 (M): CA 53.620 53.620 54.461 -0.841 RESID 132 (M): H 9.070 9.070 8.666 0.404 RESID 133 (L): N 121.230 121.230 124.955 -3.725 RESID 133 (L): HA 4.500 4.500 5.321 -0.821 RESID 133 (L): CA 53.250 53.250 53.210 0.040 RESID 133 (L): H 8.060 8.060 8.265 -0.205 RESID 134 (G): N 114.860 114.860 108.916 5.944 RESID 134 (G): CA 44.810 44.810 45.027 -0.217 RESID 134 (G): H 9.350 9.350 8.675 0.675 RESID 135 (S): N 113.130 113.130 113.697 -0.567 RESID 135 (S): HA 4.440 4.440 4.622 -0.182 RESID 135 (S): CA 58.390 58.390 57.811 0.579 RESID 135 (S): H 8.290 8.290 8.238 0.052 RESID 136 (V): N 121.920 121.920 118.156 3.764 RESID 136 (V): HA 4.040 4.040 4.354 -0.314 RESID 136 (V): CA 64.070 64.070 62.376 1.694 RESID 136 (V): H 8.460 8.460 8.174 0.286 RESID 137 (M): N 126.160 126.160 122.447 3.713 RESID 137 (M): HA 4.780 4.780 4.849 -0.069 RESID 137 (M): CA 53.730 53.730 54.443 -0.713 RESID 137 (M): H 8.860 8.860 8.322 0.538 RESID 138 (S): N 116.210 116.210 116.356 -0.146 RESID 138 (S): HA 4.310 4.310 4.167 0.143 RESID 138 (S): CA 58.660 58.660 60.312 -1.652 RESID 138 (S): H 8.400 8.400 8.503 -0.103 RESID 139 (R): N 126.130 126.130 120.906 5.224 RESID 139 (R): HA 4.400 4.400 4.544 -0.144 RESID 139 (R): CA 54.970 54.970 54.766 0.204 RESID 139 (R): H 8.620 8.620 8.090 0.530 RESID 140 (P): HA 4.360 4.360 4.460 -0.100 RESID 140 (P): CA 62.440 62.440 62.673 -0.233 RESID 141 (L): N 125.170 125.170 115.515 9.655 RESID 141 (L): HA 4.550 4.550 4.612 -0.062 RESID 141 (L): CA 54.310 54.310 55.317 -1.007 RESID 141 (L): H 8.680 8.680 8.364 0.316 RESID 142 (I): N 122.270 122.270 117.752 4.518 RESID 142 (I): HA 3.920 3.920 4.296 -0.376 RESID 142 (I): CA 59.500 59.500 60.219 -0.719 RESID 142 (I): H 6.950 6.950 7.365 -0.415 RESID 143 (H): N 121.930 121.930 127.321 -5.391 RESID 143 (H): HA 4.920 4.920 4.757 0.163 RESID 143 (H): CA 54.050 54.050 55.990 -1.940 RESID 143 (H): H 8.300 8.300 9.035 -0.735 RESID 144 (F): N 125.280 125.280 125.604 -0.324 RESID 144 (F): HA 4.200 4.200 4.495 -0.295 RESID 144 (F): CA 59.880 59.880 58.977 0.902 RESID 144 (F): H 10.290 10.290 8.666 1.624 RESID 145 (G): N 108.730 108.730 106.690 2.040 RESID 145 (G): CA 45.640 45.640 45.433 0.207 RESID 145 (G): H 9.010 9.010 8.627 0.383 RESID 146 (N): N 114.440 114.440 117.783 -3.343 RESID 146 (N): HA 4.840 4.840 5.087 -0.247 RESID 146 (N): CA 52.550 52.550 51.660 0.890 RESID 146 (N): H 7.260 7.260 7.881 -0.622 RESID 147 (D): N 123.420 123.420 119.569 3.851 RESID 147 (D): HA 4.410 4.410 4.633 -0.223 RESID 147 (D): CA 57.780 57.780 56.573 1.207 RESID 147 (D): H 8.960 8.960 8.660 0.300 RESID 148 (Y): N 120.140 120.140 122.239 -2.099 RESID 148 (Y): HA 4.200 4.200 4.326 -0.126 RESID 148 (Y): CA 61.690 61.690 61.567 0.123 RESID 148 (Y): H 8.370 8.370 8.265 0.105 RESID 149 (E): N 119.660 119.660 117.981 1.679 RESID 149 (E): HA 3.530 3.530 3.838 -0.308 RESID 149 (E): CA 59.790 59.790 59.863 -0.073 RESID 149 (E): H 8.310 8.310 8.924 -0.614 RESID 150 (D): N 118.270 118.270 119.611 -1.341 RESID 150 (D): HA 4.680 4.680 4.049 0.631 RESID 150 (D): CA 58.530 58.530 57.281 1.249 RESID 150 (D): H 7.990 7.990 8.408 -0.418 RESID 151 (R): N 120.120 120.120 119.519 0.601 RESID 151 (R): HA 3.980 3.980 3.913 0.067 RESID 151 (R): CA 59.400 59.400 59.471 -0.071 RESID 151 (R): H 8.080 8.080 7.894 0.186 RESID 152 (Y): N 121.190 121.190 120.483 0.707 RESID 152 (Y): HA 3.840 3.840 3.907 -0.067 RESID 152 (Y): CA 61.980 61.980 61.964 0.016 RESID 152 (Y): H 8.440 8.440 8.147 0.293 RESID 153 (Y): N 119.240 119.240 120.588 -1.348 RESID 153 (Y): HA 4.270 4.270 4.265 0.005 RESID 153 (Y): CA 61.330 61.330 61.065 0.265 RESID 153 (Y): H 8.800 8.800 8.569 0.231 RESID 154 (R): N 116.780 116.780 115.934 0.846 RESID 154 (R): HA 3.670 3.670 3.724 -0.053 RESID 154 (R): CA 59.750 59.750 58.246 1.504 RESID 154 (R): H 7.650 7.650 8.324 -0.674 RESID 155 (E): N 115.760 115.760 118.322 -2.562 RESID 155 (E): HA 4.080 4.080 4.154 -0.074 RESID 155 (E): CA 58.060 58.060 58.588 -0.528 RESID 155 (E): H 8.000 8.000 7.700 0.300 RESID 156 (N): N 115.180 115.180 117.574 -2.394 RESID 156 (N): HA 4.610 4.610 4.131 0.479 RESID 156 (N): CA 54.340 54.340 53.288 1.052 RESID 156 (N): H 7.550 7.550 8.078 -0.528 RESID 157 (M): N 119.090 119.090 119.374 -0.284 RESID 157 (M): HA 3.640 3.640 3.756 -0.116 RESID 157 (M): CA 59.900 59.900 58.833 1.067 RESID 157 (M): H 7.550 7.550 7.182 0.368 RESID 158 (Y): N 114.330 114.330 112.369 1.961 RESID 158 (Y): HA 4.190 4.190 4.312 -0.122 RESID 158 (Y): CA 59.150 59.150 58.530 0.620 RESID 158 (Y): H 7.580 7.580 7.314 0.266 RESID 159 (R): N 118.600 118.600 119.821 -1.221 RESID 159 (R): HA 4.050 4.050 3.785 0.265 RESID 159 (R): CA 56.310 56.310 57.605 -1.295 RESID 159 (R): H 7.540 7.540 6.536 1.004 RESID 160 (Y): N 119.820 119.820 114.006 5.814 RESID 160 (Y): HA 4.930 4.930 5.254 -0.324 RESID 160 (Y): CA 54.140 54.140 53.708 0.432 RESID 160 (Y): H 7.400 7.400 6.955 0.445 RESID 161 (P): HA 4.460 4.460 4.536 -0.076 RESID 161 (P): CA 63.580 63.580 62.772 0.808 RESID 162 (N): N 115.480 115.480 115.677 -0.197 RESID 162 (N): HA 4.670 4.670 4.894 -0.224 RESID 162 (N): CA 51.570 51.570 53.129 -1.559 RESID 162 (N): H 8.500 8.500 8.575 -0.075 RESID 163 (Q): N 112.870 112.870 118.774 -5.904 RESID 163 (Q): HA 4.530 4.530 4.480 0.050 RESID 163 (Q): CA 54.240 54.240 55.629 -1.389 RESID 163 (Q): H 7.300 7.300 8.105 -0.805 RESID 164 (V): N 112.970 112.970 119.096 -6.126 RESID 164 (V): HA 4.920 4.920 4.250 0.670 RESID 164 (V): CA 58.770 58.770 61.600 -2.830 RESID 164 (V): H 8.610 8.610 7.969 0.641 RESID 165 (Y): N 121.190 121.190 126.519 -5.329 RESID 165 (Y): HA 5.570 5.570 5.361 0.209 RESID 165 (Y): CA 57.040 57.040 55.974 1.066 RESID 165 (Y): H 8.430 8.430 8.362 0.068 RESID 166 (Y): N 111.090 111.090 118.401 -7.311 RESID 166 (Y): HA 4.810 4.810 5.221 -0.411 RESID 166 (Y): CA 55.940 55.940 55.070 0.870 RESID 166 (Y): H 8.550 8.550 8.894 -0.344 RESID 167 (R): N 121.560 121.560 119.434 2.126 RESID 167 (R): CA 54.440 54.440 52.626 1.814 RESID 167 (R): H 8.450 8.450 8.882 -0.432 RESID 168 (P): HA 4.560 4.560 4.565 -0.005 RESID 168 (P): CA 63.550 63.550 62.332 1.218 RESID 169 (V): N 119.190 119.190 118.760 0.430 RESID 169 (V): HA 4.220 4.220 3.944 0.276 RESID 169 (V): CA 63.520 63.520 62.344 1.176 RESID 169 (V): H 8.580 8.580 7.962 0.618 RESID 170 (D): CA 54.400 54.400 52.916 1.484 RESID 171 (Q): N 115.590 115.590 119.802 -4.212 RESID 171 (Q): H 8.220 8.220 8.898 -0.678 RESID 174 (N): CA 52.380 52.380 52.492 -0.112 RESID 175 (Q): N 119.820 119.820 118.744 1.076 RESID 175 (Q): HA 2.980 2.980 3.719 -0.739 RESID 175 (Q): CA 59.070 59.070 59.084 -0.014 RESID 175 (Q): H 8.620 8.620 8.337 0.283 RESID 176 (N): N 117.320 117.320 118.132 -0.812 RESID 176 (N): HA 4.230 4.230 4.154 0.076 RESID 176 (N): CA 56.490 56.490 55.654 0.837 RESID 176 (N): H 8.400 8.400 8.355 0.045 RESID 177 (N): N 118.470 118.470 118.612 -0.142 RESID 177 (N): HA 4.560 4.560 4.452 0.108 RESID 177 (N): CA 56.160 56.160 56.058 0.102 RESID 177 (N): H 8.590 8.590 8.060 0.530 RESID 178 (F): N 121.170 121.170 114.134 7.036 RESID 178 (F): HA 4.210 4.210 4.889 -0.679 RESID 178 (F): H 8.410 8.410 7.662 0.748 RESID 179 (V): N 120.330 120.330 120.837 -0.507 RESID 179 (V): HA 3.430 3.430 3.154 0.276 RESID 179 (V): CA 67.690 67.690 67.361 0.330 RESID 179 (V): H 8.900 8.900 7.552 1.348 RESID 180 (H): N 116.640 116.640 119.170 -2.530 RESID 180 (H): HA 4.310 4.310 4.084 0.226 RESID 180 (H): CA 59.330 59.330 59.925 -0.595 RESID 180 (H): H 8.370 8.370 8.094 0.276 RESID 181 (D): N 118.490 118.490 118.637 -0.147 RESID 181 (D): HA 4.550 4.550 4.272 0.278 RESID 181 (D): CA 57.170 57.170 56.265 0.905 RESID 181 (D): H 7.480 7.480 7.817 -0.337 RESID 182 (C): N 119.320 119.320 120.959 -1.639 RESID 182 (C): HA 4.680 4.680 4.537 0.143 RESID 182 (C): CA 58.460 58.460 62.128 -3.668 RESID 182 (C): H 8.080 8.080 8.076 0.004 RESID 183 (V): N 124.480 124.480 118.172 6.308 RESID 183 (V): HA 3.650 3.650 3.595 0.055 RESID 183 (V): CA 66.410 66.410 67.161 -0.751 RESID 183 (V): H 9.170 9.170 7.633 1.537 RESID 184 (N): N 116.530 116.530 118.896 -2.366 RESID 184 (N): HA 4.280 4.280 4.337 -0.057 RESID 184 (N): CA 56.650 56.650 56.559 0.091 RESID 184 (N): H 7.640 7.640 7.332 0.308 RESID 185 (I): N 117.850 117.850 118.447 -0.597 RESID 185 (I): HA 3.710 3.710 3.514 0.196 RESID 185 (I): CA 62.260 62.260 64.250 -1.990 RESID 185 (I): H 8.630 8.630 8.106 0.524 RESID 186 (T): N 117.980 117.980 116.329 1.651 RESID 186 (T): HA 4.020 4.020 3.919 0.101 RESID 186 (T): CA 68.820 68.820 66.946 1.874 RESID 186 (T): H 8.110 8.110 7.408 0.702 RESID 187 (V): N 120.320 120.320 120.629 -0.309 RESID 187 (V): HA 3.580 3.580 3.673 -0.093 RESID 187 (V): CA 67.780 67.780 66.774 1.006 RESID 187 (V): H 8.700 8.700 8.585 0.115 RESID 188 (K): N 120.350 120.350 119.661 0.689 RESID 188 (K): HA 4.010 4.010 4.086 -0.076 RESID 188 (K): CA 59.670 59.670 58.933 0.737 RESID 188 (K): H 7.790 7.790 7.487 0.303 RESID 189 (Q): N 115.390 115.390 115.117 0.273 RESID 189 (Q): HA 3.990 3.990 4.217 -0.227 RESID 189 (Q): CA 57.150 57.150 57.499 -0.349 RESID 189 (Q): H 8.140 8.140 7.596 0.544 RESID 190 (H): N 116.800 116.800 115.238 1.562 RESID 190 (H): HA 4.560 4.560 4.527 0.033 RESID 190 (H): CA 58.100 58.100 57.624 0.476 RESID 190 (H): H 7.800 7.800 8.341 -0.541 RESID 191 (T): N 110.420 110.420 111.242 -0.822 RESID 191 (T): HA 4.360 4.360 4.485 -0.125 RESID 191 (T): CA 62.960 62.960 61.899 1.061 RESID 191 (T): H 7.910 7.910 8.056 -0.146 RESID 198 (G): N 108.970 108.970 108.945 0.025 RESID 198 (G): CA 45.600 45.600 46.362 -0.762 RESID 198 (G): H 8.150 8.150 8.630 -0.480 RESID 199 (E): N 119.480 119.480 121.403 -1.923 RESID 199 (E): HA 4.210 4.210 4.333 -0.123 RESID 199 (E): CA 56.320 56.320 55.360 0.960 RESID 199 (E): H 8.000 8.000 7.938 0.062 RESID 200 (N): N 118.430 118.430 121.285 -2.855 RESID 200 (N): HA 4.580 4.580 4.529 0.051 RESID 200 (N): CA 53.260 53.260 53.262 -0.002 RESID 200 (N): H 8.410 8.410 8.212 0.198 RESID 201 (F): N 120.550 120.550 116.784 3.766 RESID 201 (F): HA 5.160 5.160 4.917 0.243 RESID 201 (F): CA 57.010 57.010 56.499 0.510 RESID 201 (F): H 8.270 8.270 8.085 0.185 RESID 202 (T): N 115.550 115.550 112.560 2.990 RESID 202 (T): HA 4.640 4.640 4.702 -0.062 RESID 202 (T): CA 60.420 60.420 60.660 -0.240 RESID 202 (T): H 9.650 9.650 8.421 1.229 RESID 203 (E): N 119.810 119.810 122.101 -2.291 RESID 203 (E): HA 4.030 4.030 4.063 -0.033 RESID 203 (E): CA 60.000 60.000 59.919 0.082 RESID 203 (E): H 9.090 9.090 9.052 0.038 RESID 204 (T): N 116.250 116.250 116.176 0.074 RESID 204 (T): HA 3.780 3.780 4.169 -0.389 RESID 204 (T): CA 66.760 66.760 65.285 1.475 RESID 204 (T): H 7.940 7.940 7.615 0.325 RESID 205 (D): N 119.350 119.350 123.530 -4.180 RESID 205 (D): HA 4.530 4.530 4.462 0.068 RESID 205 (D): CA 58.190 58.190 58.204 -0.014 RESID 205 (D): H 7.530 7.530 7.868 -0.338 RESID 206 (I): N 118.970 118.970 118.582 0.388 RESID 206 (I): HA 3.440 3.440 3.660 -0.220 RESID 206 (I): CA 64.700 64.700 64.149 0.551 RESID 206 (I): H 8.090 8.090 8.001 0.089 RESID 207 (K): N 119.450 119.450 119.782 -0.332 RESID 207 (K): HA 4.040 4.040 4.071 -0.031 RESID 207 (K): CA 59.270 59.270 59.288 -0.017 RESID 207 (K): H 7.730 7.730 7.858 -0.128 RESID 208 (I): N 119.710 119.710 119.955 -0.245 RESID 208 (I): HA 3.590 3.590 3.916 -0.326 RESID 208 (I): CA 65.150 65.150 64.645 0.505 RESID 208 (I): H 7.950 7.950 7.315 0.635 RESID 209 (M): N 119.250 119.250 120.328 -1.078 RESID 209 (M): HA 3.450 3.450 3.849 -0.399 RESID 209 (M): CA 60.010 60.010 59.075 0.935 RESID 209 (M): H 8.860 8.860 8.774 0.086 RESID 210 (E): N 117.310 117.310 117.686 -0.376 RESID 210 (E): HA 3.610 3.610 3.884 -0.274 RESID 210 (E): CA 60.730 60.730 59.982 0.748 RESID 210 (E): H 8.530 8.530 8.107 0.423 RESID 211 (R): N 117.840 117.840 118.779 -0.939 RESID 211 (R): HA 4.150 4.150 4.074 0.076 RESID 211 (R): CA 58.550 58.550 58.499 0.051 RESID 211 (R): H 7.190 7.190 7.198 -0.008 RESID 212 (V): N 120.270 120.270 120.542 -0.272 RESID 212 (V): HA 3.470 3.470 3.609 -0.139 RESID 212 (V): CA 66.320 66.320 65.093 1.227 RESID 212 (V): H 8.290 8.290 7.652 0.638 RESID 213 (V): N 119.290 119.290 119.682 -0.392 RESID 213 (V): HA 3.620 3.620 3.695 -0.075 RESID 213 (V): CA 66.230 66.230 66.810 -0.580 RESID 213 (V): H 9.090 9.090 8.147 0.943 RESID 214 (E): N 121.240 121.240 118.292 2.948 RESID 214 (E): HA 3.540 3.540 3.954 -0.414 RESID 214 (E): CA 61.010 61.010 59.232 1.778 RESID 214 (E): H 8.060 8.060 7.547 0.513 RESID 215 (Q): N 114.670 114.670 118.483 -3.813 RESID 215 (Q): HA 3.940 3.940 4.002 -0.062 RESID 215 (Q): CA 58.590 58.590 58.410 0.180 RESID 215 (Q): H 7.110 7.110 8.524 -1.414 RESID 216 (M): N 119.420 119.420 114.943 4.477 RESID 216 (M): HA 4.120 4.120 4.506 -0.386 RESID 216 (M): CA 59.800 59.800 58.140 1.660 RESID 216 (M): H 7.930 7.930 7.749 0.181 RESID 217 (C): N 119.180 119.180 119.997 -0.817 RESID 217 (C): HA 4.360 4.360 4.309 0.051 RESID 217 (C): CA 59.830 59.830 62.559 -2.729 RESID 217 (C): H 9.290 9.290 7.747 1.543 RESID 218 (I): N 123.830 123.830 119.461 4.369 RESID 218 (I): HA 3.480 3.480 3.850 -0.370 RESID 218 (I): CA 66.760 66.760 64.715 2.045 RESID 218 (I): H 8.290 8.290 8.401 -0.111 RESID 219 (T): N 118.510 118.510 115.642 2.868 RESID 219 (T): HA 3.880 3.880 4.212 -0.332 RESID 219 (T): CA 67.270 67.270 65.535 1.734 RESID 219 (T): H 8.040 8.040 7.681 0.359 RESID 220 (Q): N 122.470 122.470 119.247 3.223 RESID 220 (Q): HA 3.620 3.620 4.046 -0.426 RESID 220 (Q): CA 58.570 58.570 57.626 0.945 RESID 220 (Q): H 8.800 8.800 7.812 0.988 RESID 221 (Y): N 120.710 120.710 122.147 -1.437 RESID 221 (Y): HA 2.880 2.880 4.165 -1.285 RESID 221 (Y): CA 62.150 62.150 61.874 0.276 RESID 221 (Y): H 8.580 8.580 8.485 0.095 RESID 222 (Q): N 119.940 119.940 117.513 2.427 RESID 222 (Q): HA 3.700 3.700 3.666 0.034 RESID 222 (Q): CA 59.080 59.080 60.001 -0.921 RESID 222 (Q): H 8.190 8.190 8.474 -0.284 RESID 223 (R): N 119.010 119.010 119.014 -0.004 RESID 223 (R): HA 3.950 3.950 3.972 -0.022 RESID 223 (R): CA 59.290 59.290 59.341 -0.051 RESID 223 (R): H 8.040 8.040 7.543 0.497 RESID 224 (E): N 117.730 117.730 119.198 -1.468 RESID 224 (E): HA 4.000 4.000 3.947 0.053 RESID 224 (E): CA 57.720 57.720 59.163 -1.443 RESID 224 (E): H 8.300 8.300 8.501 -0.201 RESID 225 (S): N 115.010 115.010 115.016 -0.006 RESID 225 (S): HA 3.940 3.940 3.968 -0.028 RESID 225 (S): CA 61.080 61.080 61.193 -0.113 RESID 225 (S): H 8.300 8.300 8.378 -0.078 RESID 226 (Q): N 120.360 120.360 122.361 -2.001 RESID 226 (Q): HA 4.120 4.120 4.132 -0.012 RESID 226 (Q): CA 57.900 57.900 58.833 -0.933 RESID 226 (Q): H 7.610 7.610 7.525 0.085 RESID 227 (A): N 120.990 120.990 121.392 -0.402 RESID 227 (A): HA 4.140 4.140 4.465 -0.325 RESID 227 (A): CA 53.870 53.870 53.807 0.063 RESID 227 (A): H 7.590 7.590 8.017 -0.427 RESID 228 (Y): N 118.640 118.640 120.398 -1.758 RESID 228 (Y): HA 4.210 4.210 4.057 0.153 RESID 228 (Y): CA 59.880 59.880 61.193 -1.313 RESID 228 (Y): H 7.910 7.910 7.801 0.109 RESID 229 (Y): N 118.590 118.590 117.261 1.329 RESID 229 (Y): HA 4.340 4.340 3.971 0.369 RESID 229 (Y): CA 59.080 59.080 60.523 -1.442 RESID 229 (Y): H 7.860 7.860 8.000 -0.140 RESID 230 (Q): N 119.830 119.830 113.938 5.892 RESID 230 (Q): HA 4.210 4.210 4.673 -0.463 RESID 230 (Q): CA 56.230 56.230 54.282 1.948 RESID 230 (Q): H 7.910 7.910 7.609 0.301 RESID 231 (R): N 120.870 120.870 120.819 0.051 RESID 231 (R): HA 4.220 4.220 4.309 -0.089 RESID 231 (R): CA 56.720 56.720 56.930 -0.210 RESID 231 (R): H 7.970 7.970 8.386 -0.416 RESID 232 (G): N 109.490 109.490 109.816 -0.326 RESID 232 (G): CA 45.090 45.090 44.659 0.431 RESID 233 (A): N 124.100 124.100 124.815 -0.715 RESID 233 (A): HA 4.340 4.340 4.497 -0.157 RESID 233 (A): CA 52.330 52.330 52.605 -0.275 RESID 233 (A): H 8.070 8.070 8.451 -0.381 N HA C CA CB H RESID 94 (L): 1.173 -0.376 ----- 0.823 ----- 0.190 RESID 95 (V): 0.799 -0.091 ----- 0.659 ----- 0.094 RESID 96 (P): ----- -0.272 ----- 0.368 ----- ----- RESID 97 (R): -1.364 -0.118 ----- 0.532 ----- -0.275 RESID 98 (G): 1.603 ----- ----- 0.808 ----- 0.181 RESID 99 (S): -3.178 -0.188 ----- 0.914 ----- 0.328 RESID 100 (H): -2.996 -0.244 ----- -0.698 ----- 0.054 RESID 101 (M): 1.682 -0.218 ----- 0.036 ----- -0.157 RESID 102 (S): -0.335 -0.157 ----- -0.733 ----- 0.291 RESID 103 (N): 0.274 -0.021 ----- -0.719 ----- 0.077 RESID 104 (K): 0.929 -0.198 ----- 0.188 ----- -0.263 RESID 105 (P): ----- -0.086 ----- -0.007 ----- ----- RESID 106 (S): -1.959 -0.322 ----- 0.129 ----- 0.351 RESID 107 (K): 2.166 -0.059 ----- -0.543 ----- 0.081 RESID 108 (P): ----- -0.061 ----- 0.014 ----- ----- RESID 109 (K): -3.646 -0.134 ----- 0.247 ----- 0.058 RESID 110 (T): -5.472 -0.252 ----- -0.622 ----- -0.163 RESID 111 (N): -2.742 -0.194 ----- 0.379 ----- -0.118 RESID 112 (M): 0.152 -0.081 ----- -0.575 ----- -0.094 RESID 113 (K): -3.252 -0.275 ----- 0.294 ----- -0.368 RESID 114 (H): 0.235 -0.160 ----- -0.268 ----- 0.356 RESID 115 (V): 1.355 -0.363 ----- 0.095 ----- 0.068 RESID 116 (A): -0.229 -0.458 ----- 0.105 ----- 0.023 RESID 117 (G): 0.355 ----- ----- -0.170 ----- 0.153 RESID 118 (A): 1.971 -1.180 ----- -0.053 ----- -2.533 RESID 119 (A): 1.085 -1.117 ----- 0.209 ----- -2.372 RESID 120 (A): 0.564 -0.306 ----- 0.145 ----- -0.158 RESID 121 (A): -2.594 -0.343 ----- -0.050 ----- -0.139 RESID 122 (G): -1.554 ----- ----- -0.300 ----- -0.221 RESID 123 (A): -2.694 -0.024 ----- 0.031 ----- -0.179 RESID 124 (V): -3.767 -0.391 ----- 0.176 ----- -0.262 RESID 125 (V): -0.675 -0.306 ----- 0.629 ----- 0.052 RESID 126 (G): 1.085 ----- ----- 0.110 ----- -0.033 RESID 127 (G): -1.041 ----- ----- -0.221 ----- 0.247 RESID 128 (L): -4.301 0.278 ----- -0.820 ----- -0.129 RESID 129 (G): 2.314 ----- ----- 0.671 ----- 0.267 RESID 130 (G): -0.945 ----- ----- 0.357 ----- 0.030 RESID 131 (Y): -1.703 -0.100 ----- 1.144 ----- 0.355 RESID 132 (M): -0.714 -0.084 ----- -0.841 ----- 0.404 RESID 133 (L): -3.725 -0.821 ----- 0.040 ----- -0.205 RESID 134 (G): 5.944 ----- ----- -0.217 ----- 0.675 RESID 135 (S): -0.567 -0.182 ----- 0.579 ----- 0.052 RESID 136 (V): 3.764 -0.314 ----- 1.694 ----- 0.286 RESID 137 (M): 3.713 -0.069 ----- -0.713 ----- 0.538 RESID 138 (S): -0.146 0.143 ----- -1.652 ----- -0.103 RESID 139 (R): 5.224 -0.144 ----- 0.204 ----- 0.530 RESID 140 (P): ----- -0.100 ----- -0.233 ----- ----- RESID 141 (L): 9.655 -0.062 ----- -1.007 ----- 0.316 RESID 142 (I): 4.518 -0.376 ----- -0.719 ----- -0.415 RESID 143 (H): -5.391 0.163 ----- -1.940 ----- -0.735 RESID 144 (F): -0.324 -0.295 ----- 0.902 ----- 1.624 RESID 145 (G): 2.040 ----- ----- 0.207 ----- 0.383 RESID 146 (N): -3.343 -0.247 ----- 0.890 ----- -0.622 RESID 147 (D): 3.851 -0.223 ----- 1.207 ----- 0.300 RESID 148 (Y): -2.099 -0.126 ----- 0.123 ----- 0.105 RESID 149 (E): 1.679 -0.308 ----- -0.073 ----- -0.614 RESID 150 (D): -1.341 0.631 ----- 1.249 ----- -0.418 RESID 151 (R): 0.601 0.067 ----- -0.071 ----- 0.186 RESID 152 (Y): 0.707 -0.067 ----- 0.016 ----- 0.293 RESID 153 (Y): -1.348 0.005 ----- 0.265 ----- 0.231 RESID 154 (R): 0.846 -0.053 ----- 1.504 ----- -0.674 RESID 155 (E): -2.562 -0.074 ----- -0.528 ----- 0.300 RESID 156 (N): -2.394 0.479 ----- 1.052 ----- -0.528 RESID 157 (M): -0.284 -0.116 ----- 1.067 ----- 0.368 RESID 158 (Y): 1.961 -0.122 ----- 0.620 ----- 0.266 RESID 159 (R): -1.221 0.265 ----- -1.295 ----- 1.004 RESID 160 (Y): 5.814 -0.324 ----- 0.432 ----- 0.445 RESID 161 (P): ----- -0.076 ----- 0.808 ----- ----- RESID 162 (N): -0.197 -0.224 ----- -1.559 ----- -0.075 RESID 163 (Q): -5.904 0.050 ----- -1.389 ----- -0.805 RESID 164 (V): -6.126 0.670 ----- -2.830 ----- 0.641 RESID 165 (Y): -5.329 0.209 ----- 1.066 ----- 0.068 RESID 166 (Y): -7.311 -0.411 ----- 0.870 ----- -0.344 RESID 167 (R): 2.126 ----- ----- 1.814 ----- -0.432 RESID 168 (P): ----- -0.005 ----- 1.218 ----- ----- RESID 169 (V): 0.430 0.276 ----- 1.176 ----- 0.618 RESID 170 (D): ----- ----- ----- 1.484 ----- ----- RESID 171 (Q): -4.212 ----- ----- ----- ----- -0.678 RESID 174 (N): ----- ----- ----- -0.112 ----- ----- RESID 175 (Q): 1.076 -0.739 ----- -0.014 ----- 0.283 RESID 176 (N): -0.812 0.076 ----- 0.837 ----- 0.045 RESID 177 (N): -0.142 0.108 ----- 0.102 ----- 0.530 RESID 178 (F): 7.036 -0.679 ----- ----- ----- 0.748 RESID 179 (V): -0.507 0.276 ----- 0.330 ----- 1.348 RESID 180 (H): -2.530 0.226 ----- -0.595 ----- 0.276 RESID 181 (D): -0.147 0.278 ----- 0.905 ----- -0.337 RESID 182 (C): -1.639 0.143 ----- -3.668 ----- 0.004 RESID 183 (V): 6.308 0.055 ----- -0.751 ----- 1.537 RESID 184 (N): -2.366 -0.057 ----- 0.091 ----- 0.308 RESID 185 (I): -0.597 0.196 ----- -1.990 ----- 0.524 RESID 186 (T): 1.651 0.101 ----- 1.874 ----- 0.702 RESID 187 (V): -0.309 -0.093 ----- 1.006 ----- 0.115 RESID 188 (K): 0.689 -0.076 ----- 0.737 ----- 0.303 RESID 189 (Q): 0.273 -0.227 ----- -0.349 ----- 0.544 RESID 190 (H): 1.562 0.033 ----- 0.476 ----- -0.541 RESID 191 (T): -0.822 -0.125 ----- 1.061 ----- -0.146 RESID 198 (G): 0.025 ----- ----- -0.762 ----- -0.480 RESID 199 (E): -1.923 -0.123 ----- 0.960 ----- 0.062 RESID 200 (N): -2.855 0.051 ----- -0.002 ----- 0.198 RESID 201 (F): 3.766 0.243 ----- 0.510 ----- 0.185 RESID 202 (T): 2.990 -0.062 ----- -0.240 ----- 1.229 RESID 203 (E): -2.291 -0.033 ----- 0.082 ----- 0.038 RESID 204 (T): 0.074 -0.389 ----- 1.475 ----- 0.325 RESID 205 (D): -4.180 0.068 ----- -0.014 ----- -0.338 RESID 206 (I): 0.388 -0.220 ----- 0.551 ----- 0.089 RESID 207 (K): -0.332 -0.031 ----- -0.017 ----- -0.128 RESID 208 (I): -0.245 -0.326 ----- 0.505 ----- 0.635 RESID 209 (M): -1.078 -0.399 ----- 0.935 ----- 0.086 RESID 210 (E): -0.376 -0.274 ----- 0.748 ----- 0.423 RESID 211 (R): -0.939 0.076 ----- 0.051 ----- -0.008 RESID 212 (V): -0.272 -0.139 ----- 1.227 ----- 0.638 RESID 213 (V): -0.392 -0.075 ----- -0.580 ----- 0.943 RESID 214 (E): 2.948 -0.414 ----- 1.778 ----- 0.513 RESID 215 (Q): -3.813 -0.062 ----- 0.180 ----- -1.414 RESID 216 (M): 4.477 -0.386 ----- 1.660 ----- 0.181 RESID 217 (C): -0.817 0.051 ----- -2.729 ----- 1.543 RESID 218 (I): 4.369 -0.370 ----- 2.045 ----- -0.111 RESID 219 (T): 2.868 -0.332 ----- 1.734 ----- 0.359 RESID 220 (Q): 3.223 -0.426 ----- 0.945 ----- 0.988 RESID 221 (Y): -1.437 -1.285 ----- 0.276 ----- 0.095 RESID 222 (Q): 2.427 0.034 ----- -0.921 ----- -0.284 RESID 223 (R): -0.004 -0.022 ----- -0.051 ----- 0.497 RESID 224 (E): -1.468 0.053 ----- -1.443 ----- -0.201 RESID 225 (S): -0.006 -0.028 ----- -0.113 ----- -0.078 RESID 226 (Q): -2.001 -0.012 ----- -0.933 ----- 0.085 RESID 227 (A): -0.402 -0.325 ----- 0.063 ----- -0.427 RESID 228 (Y): -1.758 0.153 ----- -1.313 ----- 0.109 RESID 229 (Y): 1.329 0.369 ----- -1.442 ----- -0.140 RESID 230 (Q): 5.892 -0.463 ----- 1.948 ----- 0.301 RESID 231 (R): 0.051 -0.089 ----- -0.210 ----- -0.416 RESID 232 (G): -0.326 ----- ----- 0.431 ----- ----- RESID 233 (A): -0.715 -0.157 ----- -0.275 ----- -0.381 DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 125 Average Difference: 0.109 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 141 Average Difference: 0.108 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 131 Average Difference: -0.122 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 125 Average Difference: -0.087 +/- 0.575 ppm