REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x4y_1_M DATA FIRST_RESID 1080 DATA SEQUENCE DSPLDALDLV WAKCRGYPSY PALIIDPKMP REGMFHHGVP IPVPPLEVLK DATA SEQUENCE LGEQMTQEAR EHLYLVLFFD NKRTWQWLPR TKLVPLGVNQ DLDKEKMLEG DATA SEQUENCE RKSNIRKSVQ IAYHRALQHR SKVQGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1080 D HA 0.000 nan 4.640 nan 0.000 0.175 1080 D C 0.000 176.331 176.300 0.052 0.000 2.045 1080 D CA 0.000 54.029 54.000 0.047 0.000 0.868 1080 D CB 0.000 40.824 40.800 0.039 0.000 0.688 1081 S N 0.096 115.824 115.700 0.046 0.000 2.580 1081 S HA 0.651 5.121 4.470 -0.001 0.000 0.274 1081 S C -2.587 172.053 174.600 0.066 0.000 1.329 1081 S CA -0.907 57.321 58.200 0.047 0.000 1.036 1081 S CB 0.590 63.812 63.200 0.037 0.000 0.919 1081 S HN 0.155 nan 8.310 nan 0.000 0.515 1082 P HA 0.252 nan 4.420 nan 0.000 0.267 1082 P C -0.753 176.614 177.300 0.112 0.000 1.200 1082 P CA -0.194 62.989 63.100 0.138 0.000 0.772 1082 P CB 0.298 32.054 31.700 0.092 0.000 0.855 1083 L N 1.920 123.228 121.223 0.141 0.000 2.332 1083 L HA 0.484 4.823 4.340 -0.001 0.000 0.269 1083 L C 0.309 177.264 176.870 0.143 0.000 1.016 1083 L CA -0.843 54.017 54.840 0.033 0.000 0.809 1083 L CB 1.026 42.958 42.059 -0.213 0.000 1.280 1083 L HN 0.225 nan 8.230 nan 0.000 0.447 1084 D N 0.352 120.798 120.400 0.076 0.000 2.228 1084 D HA 0.468 5.108 4.640 -0.001 0.000 0.247 1084 D C -0.160 176.182 176.300 0.070 0.000 0.995 1084 D CA -0.308 53.746 54.000 0.091 0.000 0.903 1084 D CB 1.929 42.764 40.800 0.058 0.000 1.205 1084 D HN 0.586 nan 8.370 nan 0.000 0.459 1085 A N 1.242 124.103 122.820 0.069 0.000 2.531 1085 A HA 0.248 4.568 4.320 -0.001 0.000 0.236 1085 A C 1.168 178.727 177.584 -0.042 0.000 1.062 1085 A CA 0.199 52.250 52.037 0.022 0.000 0.760 1085 A CB -0.346 18.661 19.000 0.012 0.000 0.995 1085 A HN 0.797 nan 8.150 nan 0.000 0.501 1086 L N -0.688 120.494 121.223 -0.067 0.000 5.044 1086 L HA -0.198 4.142 4.340 -0.001 0.000 0.412 1086 L C -0.277 176.584 176.870 -0.015 0.000 0.971 1086 L CA 0.516 55.307 54.840 -0.083 0.000 1.411 1086 L CB -2.115 39.797 42.059 -0.245 0.000 1.884 1086 L HN 0.681 nan 8.230 nan 0.000 0.631 1087 D N 1.461 121.849 120.400 -0.020 0.000 2.443 1087 D HA 0.423 5.063 4.640 -0.001 0.000 0.239 1087 D C 0.386 176.662 176.300 -0.039 0.000 1.136 1087 D CA 0.169 54.159 54.000 -0.016 0.000 0.879 1087 D CB 0.719 41.498 40.800 -0.034 0.000 1.195 1087 D HN 0.138 nan 8.370 nan 0.000 0.443 1088 L N 1.889 123.095 121.223 -0.029 0.000 2.326 1088 L HA 0.452 4.792 4.340 -0.001 0.000 0.278 1088 L C 0.242 177.055 176.870 -0.096 0.000 1.092 1088 L CA -0.684 54.120 54.840 -0.062 0.000 0.810 1088 L CB 0.961 42.957 42.059 -0.105 0.000 1.153 1088 L HN 0.157 nan 8.230 nan 0.000 0.439 1089 V N -1.230 118.611 119.914 -0.122 0.000 3.114 1089 V HA 0.529 4.648 4.120 -0.001 0.000 0.308 1089 V C -1.397 174.624 176.094 -0.122 0.000 1.168 1089 V CA -1.079 61.168 62.300 -0.089 0.000 1.015 1089 V CB 1.707 33.492 31.823 -0.065 0.000 1.050 1089 V HN 0.678 nan 8.190 nan 0.000 0.433 1090 W N 1.458 122.791 121.300 0.055 0.000 2.316 1090 W HA 0.773 5.433 4.660 -0.000 0.000 0.311 1090 W C 0.318 176.897 176.519 0.100 0.000 1.217 1090 W CA 0.125 57.528 57.345 0.096 0.000 1.199 1090 W CB 1.654 31.157 29.460 0.071 0.000 1.202 1090 W HN 0.981 nan 8.180 nan 0.000 0.528 1091 A N 3.704 126.769 122.820 0.410 0.000 2.335 1091 A HA 0.597 4.916 4.320 -0.001 0.000 0.304 1091 A C -1.144 176.687 177.584 0.413 0.000 1.118 1091 A CA -0.962 51.267 52.037 0.320 0.000 0.757 1091 A CB 1.099 20.204 19.000 0.175 0.000 1.188 1091 A HN 0.440 nan 8.150 nan 0.000 0.460 1092 K N 1.816 122.396 120.400 0.300 0.000 2.263 1092 K HA 0.560 4.880 4.320 -0.001 0.000 0.272 1092 K C -1.147 175.611 176.600 0.264 0.000 1.033 1092 K CA -0.095 56.353 56.287 0.268 0.000 0.884 1092 K CB 0.512 33.124 32.500 0.188 0.000 1.107 1092 K HN 0.640 nan 8.250 nan 0.000 0.460 1093 C N 4.636 124.110 119.300 0.290 0.000 2.391 1093 C HA 0.495 4.954 4.460 -0.001 0.000 0.339 1093 C C -0.392 174.732 174.990 0.223 0.000 1.205 1093 C CA -0.986 58.205 59.018 0.288 0.000 1.937 1093 C CB 0.640 28.602 27.740 0.372 0.000 2.341 1093 C HN 0.981 nan 8.230 nan 0.000 0.516 1094 R N 1.926 122.513 120.500 0.145 0.000 2.494 1094 R HA 0.308 4.648 4.340 -0.001 0.000 0.291 1094 R C 0.953 177.224 176.300 -0.048 0.000 0.953 1094 R CA 0.982 57.114 56.100 0.054 0.000 1.098 1094 R CB -0.508 29.812 30.300 0.033 0.000 0.911 1094 R HN 1.335 nan 8.270 nan 0.000 0.407 1095 G N 1.452 110.216 108.800 -0.061 0.000 2.189 1095 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.267 1095 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.267 1095 G C -0.596 174.170 174.900 -0.224 0.000 0.975 1095 G CA 0.600 45.603 45.100 -0.161 0.000 0.644 1095 G HN 0.675 nan 8.290 nan 0.000 0.537 1096 Y N 1.151 121.461 120.300 0.018 0.000 2.487 1096 Y HA 0.610 5.160 4.550 -0.001 0.000 0.337 1096 Y C -1.627 174.308 175.900 0.059 0.000 1.076 1096 Y CA -2.356 55.755 58.100 0.019 0.000 1.115 1096 Y CB 1.661 40.104 38.460 -0.028 0.000 1.235 1096 Y HN -0.020 nan 8.280 nan 0.000 0.468 1097 P HA 0.124 nan 4.420 nan 0.000 0.274 1097 P C -0.652 176.804 177.300 0.260 0.000 1.256 1097 P CA -0.439 62.777 63.100 0.194 0.000 0.795 1097 P CB 0.714 32.504 31.700 0.149 0.000 1.038 1098 S N 0.035 115.863 115.700 0.214 0.000 2.558 1098 S HA 0.083 4.553 4.470 -0.001 0.000 0.288 1098 S C -0.357 174.576 174.600 0.554 0.000 1.318 1098 S CA 0.576 58.979 58.200 0.339 0.000 1.056 1098 S CB -0.598 62.725 63.200 0.205 0.000 0.853 1098 S HN 0.436 nan 8.310 nan 0.000 0.505 1099 Y N 2.735 123.329 120.300 0.489 0.000 2.470 1099 Y HA 0.405 4.955 4.550 -0.001 0.000 0.341 1099 Y C -2.805 173.292 175.900 0.327 0.000 1.021 1099 Y CA -2.304 56.023 58.100 0.378 0.000 1.025 1099 Y CB 1.733 40.247 38.460 0.091 0.000 1.266 1099 Y HN 0.415 nan 8.280 nan 0.000 0.448 1100 P HA 0.426 nan 4.420 nan 0.000 0.271 1100 P C -1.340 176.165 177.300 0.342 0.000 1.216 1100 P CA 0.337 63.374 63.100 -0.106 0.000 0.776 1100 P CB 0.943 32.445 31.700 -0.330 0.000 0.881 1101 A N 2.690 125.607 122.820 0.162 0.000 2.599 1101 A HA 0.722 5.042 4.320 -0.001 0.000 0.290 1101 A C -2.021 175.475 177.584 -0.147 0.000 1.101 1101 A CA -0.497 51.479 52.037 -0.100 0.000 0.674 1101 A CB 0.921 19.668 19.000 -0.422 0.000 1.277 1101 A HN 0.465 nan 8.150 nan 0.000 0.419 1102 L N 0.872 121.828 121.223 -0.444 0.000 2.341 1102 L HA 0.670 5.009 4.340 -0.001 0.000 0.278 1102 L C -0.792 175.890 176.870 -0.314 0.000 1.005 1102 L CA -0.414 54.218 54.840 -0.345 0.000 0.818 1102 L CB 1.227 42.956 42.059 -0.550 0.000 1.259 1102 L HN 0.611 nan 8.230 nan 0.000 0.418 1103 I N 5.539 125.994 120.570 -0.192 0.000 2.529 1103 I HA 0.219 4.389 4.170 -0.001 0.000 0.284 1103 I C -0.295 175.764 176.117 -0.097 0.000 1.082 1103 I CA -0.062 61.160 61.300 -0.129 0.000 1.406 1103 I CB 0.648 38.613 38.000 -0.057 0.000 1.405 1103 I HN 0.384 nan 8.210 nan 0.000 0.548 1104 I N 4.855 125.385 120.570 -0.067 0.000 2.509 1104 I HA 0.191 4.361 4.170 -0.001 0.000 0.293 1104 I C -0.273 175.841 176.117 -0.005 0.000 1.020 1104 I CA -0.557 60.731 61.300 -0.020 0.000 1.088 1104 I CB 1.791 39.852 38.000 0.102 0.000 1.267 1104 I HN 0.483 nan 8.210 nan 0.000 0.430 1105 D N 8.207 128.610 120.400 0.004 0.000 2.339 1105 D HA 0.211 4.850 4.640 -0.001 0.000 0.256 1105 D C -1.778 174.527 176.300 0.008 0.000 1.214 1105 D CA -1.855 52.157 54.000 0.019 0.000 0.877 1105 D CB 1.660 42.470 40.800 0.017 0.000 1.111 1105 D HN 0.155 nan 8.370 nan 0.000 0.478 1106 P HA -0.076 nan 4.420 nan 0.000 0.222 1106 P C 0.450 177.765 177.300 0.024 0.000 1.147 1106 P CA 1.060 64.186 63.100 0.044 0.000 0.790 1106 P CB 0.240 32.053 31.700 0.188 0.000 0.780 1107 K N -0.689 119.726 120.400 0.025 0.000 2.387 1107 K HA 0.167 4.487 4.320 -0.001 0.000 0.198 1107 K C 1.004 177.605 176.600 0.002 0.000 1.022 1107 K CA -0.223 56.072 56.287 0.013 0.000 1.128 1107 K CB -0.270 32.241 32.500 0.019 0.000 0.853 1107 K HN 0.300 nan 8.250 nan 0.000 0.523 1108 M N 0.860 120.457 119.600 -0.003 0.000 2.252 1108 M HA 0.157 4.637 4.480 -0.001 0.000 0.321 1108 M C -2.337 173.955 176.300 -0.014 0.000 1.070 1108 M CA -1.275 54.020 55.300 -0.008 0.000 1.143 1108 M CB -0.497 32.096 32.600 -0.012 0.000 1.498 1108 M HN -0.297 nan 8.290 nan 0.000 0.445 1109 P HA 0.011 nan 4.420 nan 0.000 0.261 1109 P C 0.010 177.297 177.300 -0.021 0.000 1.173 1109 P CA -0.045 63.049 63.100 -0.011 0.000 0.760 1109 P CB 0.352 32.050 31.700 -0.004 0.000 0.783 1110 R N 3.190 123.678 120.500 -0.021 0.000 2.200 1110 R HA -0.142 4.198 4.340 -0.001 0.000 0.234 1110 R C 1.480 177.765 176.300 -0.024 0.000 1.127 1110 R CA 1.273 57.357 56.100 -0.027 0.000 0.989 1110 R CB -0.581 29.705 30.300 -0.023 0.000 0.869 1110 R HN 0.628 nan 8.270 nan 0.000 0.459 1111 E N 0.195 120.384 120.200 -0.017 0.000 2.502 1111 E HA 0.116 4.466 4.350 -0.001 0.000 0.194 1111 E C 0.698 177.279 176.600 -0.033 0.000 1.062 1111 E CA 0.662 57.054 56.400 -0.013 0.000 0.867 1111 E CB -0.031 29.672 29.700 0.004 0.000 0.888 1111 E HN 0.221 nan 8.360 nan 0.000 0.510 1112 G N 1.434 110.203 108.800 -0.052 0.000 2.655 1112 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.680 1112 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.680 1112 G C -0.447 174.373 174.900 -0.134 0.000 1.302 1112 G CA -0.218 44.817 45.100 -0.108 0.000 0.872 1112 G HN 0.423 nan 8.290 nan 0.000 0.540 1113 M N -1.947 117.503 119.600 -0.250 0.000 2.682 1113 M HA 0.850 5.329 4.480 -0.001 0.000 0.272 1113 M C -1.826 174.241 176.300 -0.389 0.000 1.232 1113 M CA -1.070 54.118 55.300 -0.185 0.000 0.849 1113 M CB 1.932 34.505 32.600 -0.044 0.000 1.695 1113 M HN 0.639 nan 8.290 nan 0.000 0.481 1114 F N 0.637 120.628 119.950 0.067 0.000 2.507 1114 F HA 0.502 5.029 4.527 -0.001 0.000 0.325 1114 F C -0.576 175.303 175.800 0.133 0.000 1.116 1114 F CA -0.377 57.673 58.000 0.084 0.000 0.930 1114 F CB 1.491 40.516 39.000 0.042 0.000 1.146 1114 F HN 0.693 nan 8.300 nan 0.000 0.447 1115 H N 3.519 122.721 119.070 0.221 0.000 2.623 1115 H HA 0.285 4.841 4.556 -0.001 0.000 0.299 1115 H C 0.018 175.513 175.328 0.278 0.000 1.052 1115 H CA -0.714 55.458 56.048 0.208 0.000 1.231 1115 H CB -0.154 29.735 29.762 0.213 0.000 1.389 1115 H HN 0.599 nan 8.280 nan 0.000 0.469 1116 H N 4.028 123.023 119.070 -0.125 0.000 2.445 1116 H HA -0.247 4.309 4.556 -0.001 0.000 0.322 1116 H C 1.364 176.660 175.328 -0.054 0.000 1.053 1116 H CA 1.126 57.090 56.048 -0.141 0.000 1.109 1116 H CB -1.239 28.355 29.762 -0.280 0.000 1.546 1116 H HN 1.101 nan 8.280 nan 0.000 0.397 1117 G N -1.172 107.691 108.800 0.105 0.000 2.225 1117 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.254 1117 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.254 1117 G C 0.317 175.369 174.900 0.253 0.000 0.988 1117 G CA 0.155 45.300 45.100 0.074 0.000 0.625 1117 G HN 0.472 nan 8.290 nan 0.000 0.527 1118 V N 3.742 123.827 119.914 0.285 0.000 2.407 1118 V HA 0.489 4.609 4.120 -0.001 0.000 0.278 1118 V C -1.613 174.662 176.094 0.302 0.000 1.037 1118 V CA -1.439 61.015 62.300 0.257 0.000 0.900 1118 V CB 1.696 33.579 31.823 0.100 0.000 0.983 1118 V HN 0.226 nan 8.190 nan 0.000 0.459 1119 P HA 0.236 nan 4.420 nan 0.000 0.281 1119 P C -0.767 176.494 177.300 -0.066 0.000 1.286 1119 P CA -0.190 62.822 63.100 -0.147 0.000 0.772 1119 P CB 0.761 32.406 31.700 -0.091 0.000 0.862 1120 I N 6.220 126.730 120.570 -0.100 0.000 2.371 1120 I HA 0.254 4.423 4.170 -0.001 0.000 0.290 1120 I C -1.923 174.169 176.117 -0.041 0.000 1.028 1120 I CA -2.965 58.320 61.300 -0.025 0.000 1.345 1120 I CB 0.168 38.168 38.000 -0.001 0.000 1.407 1120 I HN 0.128 nan 8.210 nan 0.000 0.501 1121 P HA 0.115 nan 4.420 nan 0.000 0.268 1121 P C -0.379 177.023 177.300 0.170 0.000 1.205 1121 P CA -0.162 62.978 63.100 0.066 0.000 0.771 1121 P CB 0.633 32.363 31.700 0.049 0.000 0.858 1122 V N 5.777 125.762 119.914 0.119 0.000 2.465 1122 V HA 0.265 4.385 4.120 -0.001 0.000 0.279 1122 V C -1.942 174.126 176.094 -0.045 0.000 1.045 1122 V CA -1.658 60.666 62.300 0.039 0.000 0.938 1122 V CB 0.886 32.697 31.823 -0.020 0.000 0.986 1122 V HN 0.565 nan 8.190 nan 0.000 0.467 1123 P HA 0.283 nan 4.420 nan 0.000 0.276 1123 P C -2.620 174.386 177.300 -0.491 0.000 1.235 1123 P CA -1.531 61.012 63.100 -0.928 0.000 0.772 1123 P CB -0.097 30.988 31.700 -1.025 0.000 0.871 1124 P HA -0.003 nan 4.420 nan 0.000 0.267 1124 P C 1.121 178.301 177.300 -0.199 0.000 1.195 1124 P CA 0.202 63.161 63.100 -0.234 0.000 0.773 1124 P CB 0.365 31.950 31.700 -0.192 0.000 0.837 1125 L N 1.246 122.399 121.223 -0.116 0.000 2.079 1125 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 1125 L C 2.303 179.129 176.870 -0.073 0.000 1.081 1125 L CA 1.639 56.429 54.840 -0.084 0.000 0.752 1125 L CB -0.677 41.347 42.059 -0.057 0.000 0.896 1125 L HN 0.544 nan 8.230 nan 0.000 0.433 1126 E N 0.268 120.426 120.200 -0.071 0.000 2.153 1126 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 1126 E C 2.187 178.768 176.600 -0.031 0.000 0.988 1126 E CA 1.232 57.604 56.400 -0.046 0.000 0.811 1126 E CB 0.171 29.851 29.700 -0.034 0.000 0.746 1126 E HN 0.314 nan 8.360 nan 0.000 0.466 1127 V N 1.357 121.226 119.914 -0.075 0.000 2.453 1127 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 1127 V C 2.424 178.635 176.094 0.196 0.000 1.048 1127 V CA 1.186 63.486 62.300 0.000 0.000 1.049 1127 V CB -0.336 31.276 31.823 -0.352 0.000 0.672 1127 V HN 0.340 nan 8.190 nan 0.000 0.457 1128 L N -0.125 121.140 121.223 0.070 0.000 2.046 1128 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 1128 L C 2.585 179.419 176.870 -0.060 0.000 1.077 1128 L CA 1.891 56.793 54.840 0.104 0.000 0.747 1128 L CB -0.662 41.405 42.059 0.014 0.000 0.896 1128 L HN 0.323 nan 8.230 nan 0.000 0.432 1129 K N 0.622 120.982 120.400 -0.068 0.000 2.032 1129 K HA -0.223 4.097 4.320 -0.001 0.000 0.209 1129 K C 2.214 178.717 176.600 -0.162 0.000 1.048 1129 K CA 1.321 57.544 56.287 -0.105 0.000 0.927 1129 K CB -0.112 32.347 32.500 -0.068 0.000 0.712 1129 K HN 0.227 nan 8.250 nan 0.000 0.441 1130 L N 0.690 121.844 121.223 -0.115 0.000 2.083 1130 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 1130 L C 2.162 178.774 176.870 -0.430 0.000 1.083 1130 L CA 2.181 56.938 54.840 -0.139 0.000 0.752 1130 L CB -1.144 40.932 42.059 0.029 0.000 0.899 1130 L HN 0.445 nan 8.230 nan 0.000 0.433 1131 G N -0.661 107.641 108.800 -0.829 0.000 2.422 1131 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.218 1131 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.218 1131 G C 1.431 175.713 174.900 -1.030 0.000 1.146 1131 G CA 0.744 44.679 45.100 -1.941 0.000 0.769 1131 G HN 0.500 nan 8.290 nan 0.000 0.547 1132 E N -0.061 119.775 120.200 -0.606 0.000 2.077 1132 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 1132 E C 2.630 179.054 176.600 -0.295 0.000 0.989 1132 E CA 1.015 57.192 56.400 -0.372 0.000 0.800 1132 E CB -0.053 29.505 29.700 -0.236 0.000 0.746 1132 E HN 0.555 nan 8.360 nan 0.000 0.452 1133 Q N -0.349 119.292 119.800 -0.265 0.000 2.050 1133 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 1133 Q C 2.223 178.114 176.000 -0.182 0.000 0.980 1133 Q CA 1.672 57.366 55.803 -0.180 0.000 0.840 1133 Q CB -0.063 28.593 28.738 -0.137 0.000 0.898 1133 Q HN 0.363 nan 8.270 nan 0.000 0.424 1134 M N -0.379 119.072 119.600 -0.247 0.000 2.175 1134 M HA -0.125 4.355 4.480 -0.001 0.000 0.264 1134 M C 2.166 178.365 176.300 -0.168 0.000 1.063 1134 M CA 1.251 56.441 55.300 -0.184 0.000 1.119 1134 M CB -0.231 32.262 32.600 -0.179 0.000 1.377 1134 M HN 0.144 nan 8.290 nan 0.000 0.415 1135 T N 0.017 114.421 114.554 -0.251 0.000 2.708 1135 T HA -0.222 4.128 4.350 -0.001 0.000 0.266 1135 T C 1.757 176.384 174.700 -0.122 0.000 1.037 1135 T CA 1.434 63.420 62.100 -0.190 0.000 1.146 1135 T CB -0.272 68.442 68.868 -0.256 0.000 0.865 1135 T HN 0.431 nan 8.240 nan 0.000 0.435 1136 Q N 0.525 120.245 119.800 -0.132 0.000 2.077 1136 Q HA -0.240 4.100 4.340 -0.001 0.000 0.206 1136 Q C 2.324 178.285 176.000 -0.065 0.000 0.989 1136 Q CA 2.152 57.899 55.803 -0.092 0.000 0.853 1136 Q CB -0.069 28.609 28.738 -0.099 0.000 0.907 1136 Q HN 0.737 nan 8.270 nan 0.000 0.418 1137 E N -1.026 119.134 120.200 -0.067 0.000 2.112 1137 E HA -0.105 4.245 4.350 -0.001 0.000 0.190 1137 E C 1.639 178.224 176.600 -0.026 0.000 0.979 1137 E CA 0.934 57.309 56.400 -0.042 0.000 0.814 1137 E CB -0.156 29.520 29.700 -0.040 0.000 0.762 1137 E HN 0.358 nan 8.360 nan 0.000 0.460 1138 A N 0.531 123.335 122.820 -0.027 0.000 2.072 1138 A HA 0.149 4.469 4.320 -0.001 0.000 0.216 1138 A C 1.128 178.711 177.584 -0.002 0.000 1.156 1138 A CA 0.721 52.755 52.037 -0.005 0.000 0.701 1138 A CB -0.138 18.865 19.000 0.006 0.000 0.816 1138 A HN 0.261 nan 8.150 nan 0.000 0.458 1139 R N -0.556 119.935 120.500 -0.015 0.000 3.532 1139 R HA -0.152 4.188 4.340 -0.001 0.000 0.284 1139 R C -0.513 175.793 176.300 0.010 0.000 1.140 1139 R CA 1.268 57.363 56.100 -0.007 0.000 0.768 1139 R CB -2.215 28.084 30.300 -0.001 0.000 1.252 1139 R HN 0.893 nan 8.270 nan 0.000 0.454 1140 E N -2.272 117.934 120.200 0.011 0.000 2.390 1140 E HA 0.311 4.661 4.350 -0.001 0.000 0.277 1140 E C -1.038 175.588 176.600 0.043 0.000 0.939 1140 E CA -1.255 55.173 56.400 0.046 0.000 0.769 1140 E CB 0.928 30.667 29.700 0.065 0.000 1.251 1140 E HN 0.253 nan 8.360 nan 0.000 0.450 1141 H N 1.941 121.006 119.070 -0.008 0.000 2.964 1141 H HA 0.238 4.793 4.556 -0.001 0.000 0.328 1141 H C -0.943 174.376 175.328 -0.015 0.000 1.030 1141 H CA 0.458 56.477 56.048 -0.049 0.000 1.445 1141 H CB 0.421 30.127 29.762 -0.093 0.000 1.449 1141 H HN 0.359 nan 8.280 nan 0.000 0.581 1142 L N 6.205 127.106 121.223 -0.537 0.000 2.341 1142 L HA 0.299 4.639 4.340 -0.001 0.000 0.278 1142 L C -0.733 176.042 176.870 -0.159 0.000 1.005 1142 L CA -0.992 53.767 54.840 -0.136 0.000 0.818 1142 L CB 1.224 43.357 42.059 0.123 0.000 1.259 1142 L HN 0.634 nan 8.230 nan 0.000 0.418 1143 Y N 2.299 122.648 120.300 0.082 0.000 2.301 1143 Y HA 0.306 4.856 4.550 -0.000 0.000 0.325 1143 Y C 0.137 175.985 175.900 -0.087 0.000 1.203 1143 Y CA -0.412 57.721 58.100 0.055 0.000 1.255 1143 Y CB 1.295 39.786 38.460 0.051 0.000 1.232 1143 Y HN 0.356 nan 8.280 nan 0.000 0.501 1144 L N 5.129 126.219 121.223 -0.222 0.000 2.290 1144 L HA 0.570 4.909 4.340 -0.001 0.000 0.284 1144 L C -0.570 176.099 176.870 -0.335 0.000 1.078 1144 L CA -0.569 53.835 54.840 -0.727 0.000 0.815 1144 L CB 0.422 41.899 42.059 -0.971 0.000 1.162 1144 L HN 0.443 nan 8.230 nan 0.000 0.435 1145 V N 3.785 123.470 119.914 -0.382 0.000 2.769 1145 V HA 0.680 4.800 4.120 -0.001 0.000 0.312 1145 V C -1.053 174.687 176.094 -0.590 0.000 1.061 1145 V CA -0.947 61.084 62.300 -0.449 0.000 0.931 1145 V CB 1.823 33.313 31.823 -0.555 0.000 1.010 1145 V HN 0.771 nan 8.190 nan 0.000 0.433 1146 L N 4.319 125.087 121.223 -0.758 0.000 2.316 1146 L HA 0.698 5.037 4.340 -0.001 0.000 0.280 1146 L C -0.712 175.615 176.870 -0.905 0.000 1.006 1146 L CA -0.244 53.975 54.840 -1.035 0.000 0.836 1146 L CB 0.909 42.199 42.059 -1.282 0.000 1.221 1146 L HN 0.672 nan 8.230 nan 0.000 0.418 1147 F N 4.214 123.828 119.950 -0.560 0.000 2.450 1147 F HA 0.172 4.699 4.527 -0.001 0.000 0.339 1147 F C 0.705 176.255 175.800 -0.416 0.000 1.146 1147 F CA 0.431 58.214 58.000 -0.362 0.000 1.267 1147 F CB 0.300 39.119 39.000 -0.302 0.000 1.178 1147 F HN 0.392 nan 8.300 nan 0.000 0.585 1148 F N 0.804 120.854 119.950 0.167 0.000 2.696 1148 F HA 0.075 4.602 4.527 -0.001 0.000 0.296 1148 F C 0.792 176.688 175.800 0.161 0.000 1.181 1148 F CA -0.724 57.309 58.000 0.055 0.000 1.411 1148 F CB -1.110 37.868 39.000 -0.037 0.000 1.014 1148 F HN 0.331 nan 8.300 nan 0.000 0.512 1149 D N -1.685 118.889 120.400 0.290 0.000 2.398 1149 D HA -0.019 4.621 4.640 -0.001 0.000 0.247 1149 D C 1.079 177.421 176.300 0.070 0.000 1.227 1149 D CA -0.275 53.837 54.000 0.185 0.000 0.980 1149 D CB 0.475 41.186 40.800 -0.149 0.000 1.106 1149 D HN -0.126 nan 8.370 nan 0.000 0.493 1150 N N 0.079 118.806 118.700 0.046 0.000 2.036 1150 N HA -0.163 4.577 4.740 -0.001 0.000 0.195 1150 N C 1.315 176.821 175.510 -0.008 0.000 1.037 1150 N CA 1.333 54.398 53.050 0.026 0.000 0.855 1150 N CB -0.232 38.267 38.487 0.020 0.000 1.033 1150 N HN 0.487 nan 8.380 nan 0.000 0.423 1151 K N 0.476 120.854 120.400 -0.037 0.000 2.486 1151 K HA 0.131 4.451 4.320 -0.001 0.000 0.194 1151 K C -0.328 176.224 176.600 -0.081 0.000 1.033 1151 K CA -0.081 56.179 56.287 -0.045 0.000 1.004 1151 K CB 0.317 32.791 32.500 -0.044 0.000 0.798 1151 K HN -0.003 nan 8.250 nan 0.000 0.495 1152 R N 1.419 121.848 120.500 -0.119 0.000 3.079 1152 R HA -0.112 4.227 4.340 -0.001 0.000 0.254 1152 R C -0.345 175.759 176.300 -0.328 0.000 0.900 1152 R CA 1.073 57.027 56.100 -0.243 0.000 0.641 1152 R CB -3.028 27.108 30.300 -0.273 0.000 1.307 1152 R HN 0.488 nan 8.270 nan 0.000 0.477 1153 T N -2.641 111.781 114.554 -0.221 0.000 2.902 1153 T HA 0.672 5.022 4.350 -0.001 0.000 0.280 1153 T C 0.351 174.936 174.700 -0.192 0.000 0.992 1153 T CA -0.735 61.288 62.100 -0.129 0.000 1.015 1153 T CB 1.584 70.443 68.868 -0.014 0.000 1.044 1153 T HN 0.368 nan 8.240 nan 0.000 0.520 1154 W N 0.200 121.500 121.300 0.000 0.000 2.639 1154 W HA 0.700 5.360 4.660 -0.000 0.000 0.347 1154 W C 0.098 176.582 176.519 -0.058 0.000 1.067 1154 W CA -0.440 56.828 57.345 -0.129 0.000 1.218 1154 W CB 1.826 31.188 29.460 -0.163 0.000 1.393 1154 W HN 0.742 nan 8.180 nan 0.000 0.557 1155 Q N 0.834 120.652 119.800 0.030 0.000 2.575 1155 Q HA 0.431 4.771 4.340 -0.001 0.000 0.290 1155 Q C -2.171 173.747 176.000 -0.137 0.000 0.963 1155 Q CA -1.012 54.836 55.803 0.075 0.000 0.783 1155 Q CB 1.364 30.252 28.738 0.250 0.000 1.467 1155 Q HN 0.466 nan 8.270 nan 0.000 0.402 1156 W N 2.672 124.024 121.300 0.086 0.000 2.475 1156 W HA 0.773 5.432 4.660 -0.001 0.000 0.317 1156 W C -0.871 175.693 176.519 0.074 0.000 1.046 1156 W CA -0.278 57.099 57.345 0.054 0.000 1.215 1156 W CB 1.132 30.602 29.460 0.015 0.000 1.335 1156 W HN 0.432 nan 8.180 nan 0.000 0.471 1157 L N 5.403 126.799 121.223 0.287 0.000 2.434 1157 L HA 0.565 4.905 4.340 -0.001 0.000 0.260 1157 L C -2.183 174.858 176.870 0.285 0.000 0.983 1157 L CA -2.377 52.608 54.840 0.241 0.000 0.820 1157 L CB 2.668 44.836 42.059 0.181 0.000 1.361 1157 L HN 0.075 nan 8.230 nan 0.000 0.410 1158 P HA 0.164 nan 4.420 nan 0.000 0.276 1158 P C -0.044 177.432 177.300 0.294 0.000 1.261 1158 P CA -0.581 62.684 63.100 0.274 0.000 0.800 1158 P CB 0.972 32.782 31.700 0.184 0.000 1.066 1159 R N 0.889 121.597 120.500 0.347 0.000 2.159 1159 R HA -0.118 4.221 4.340 -0.001 0.000 0.237 1159 R C 1.816 178.196 176.300 0.132 0.000 1.131 1159 R CA 2.587 58.837 56.100 0.250 0.000 0.982 1159 R CB -1.823 28.652 30.300 0.291 0.000 0.868 1159 R HN 0.613 nan 8.270 nan 0.000 0.453 1160 T N -2.107 112.528 114.554 0.135 0.000 3.072 1160 T HA 0.034 4.383 4.350 -0.001 0.000 0.266 1160 T C 1.095 175.852 174.700 0.096 0.000 1.127 1160 T CA 0.617 62.777 62.100 0.100 0.000 1.107 1160 T CB -0.036 68.886 68.868 0.091 0.000 0.910 1160 T HN 0.026 nan 8.240 nan 0.000 0.513 1161 K N 0.805 121.273 120.400 0.113 0.000 2.372 1161 K HA 0.421 4.740 4.320 -0.001 0.000 0.200 1161 K C 0.051 176.724 176.600 0.121 0.000 1.022 1161 K CA -0.019 56.341 56.287 0.122 0.000 1.125 1161 K CB 0.337 32.925 32.500 0.146 0.000 0.855 1161 K HN 0.464 nan 8.250 nan 0.000 0.524 1162 L N 0.604 121.876 121.223 0.083 0.000 2.362 1162 L HA 0.525 4.865 4.340 -0.001 0.000 0.271 1162 L C -0.560 176.352 176.870 0.071 0.000 1.002 1162 L CA -1.170 53.705 54.840 0.059 0.000 0.818 1162 L CB 2.294 44.311 42.059 -0.070 0.000 1.298 1162 L HN -0.374 nan 8.230 nan 0.000 0.420 1163 V N 2.427 122.425 119.914 0.139 0.000 2.638 1163 V HA 0.396 4.515 4.120 -0.001 0.000 0.306 1163 V C -2.352 173.855 176.094 0.190 0.000 1.052 1163 V CA -1.864 60.528 62.300 0.153 0.000 0.885 1163 V CB 2.392 34.325 31.823 0.184 0.000 0.999 1163 V HN 0.562 nan 8.190 nan 0.000 0.424 1164 P HA 0.162 nan 4.420 nan 0.000 0.266 1164 P C -0.790 176.624 177.300 0.190 0.000 1.195 1164 P CA 0.168 63.327 63.100 0.098 0.000 0.768 1164 P CB 0.564 32.302 31.700 0.064 0.000 0.838 1165 L N 2.071 123.335 121.223 0.068 0.000 2.334 1165 L HA 0.659 4.999 4.340 -0.001 0.000 0.276 1165 L C 0.885 177.768 176.870 0.022 0.000 1.014 1165 L CA -0.018 54.831 54.840 0.014 0.000 0.815 1165 L CB 1.056 42.834 42.059 -0.468 0.000 1.268 1165 L HN 0.671 nan 8.230 nan 0.000 0.428 1166 G N 3.048 111.925 108.800 0.129 0.000 2.137 1166 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.237 1166 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.237 1166 G C 0.209 175.150 174.900 0.069 0.000 1.002 1166 G CA 0.305 45.447 45.100 0.071 0.000 0.702 1166 G HN 0.562 nan 8.290 nan 0.000 0.515 1167 V N -0.751 119.223 119.914 0.101 0.000 3.212 1167 V HA 0.286 4.405 4.120 -0.001 0.000 0.244 1167 V C 0.915 177.054 176.094 0.076 0.000 1.151 1167 V CA 1.512 63.856 62.300 0.072 0.000 1.119 1167 V CB 0.720 32.583 31.823 0.067 0.000 0.838 1167 V HN 0.534 nan 8.190 nan 0.000 0.470 1168 N N -0.267 118.494 118.700 0.101 0.000 2.480 1168 N HA 0.208 4.948 4.740 -0.001 0.000 0.289 1168 N C 0.557 176.118 175.510 0.086 0.000 1.073 1168 N CA -0.249 52.845 53.050 0.075 0.000 0.885 1168 N CB 1.682 40.204 38.487 0.058 0.000 1.421 1168 N HN 0.087 nan 8.380 nan 0.000 0.503 1169 Q N 2.268 122.109 119.800 0.069 0.000 2.084 1169 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 1169 Q C 0.324 176.340 176.000 0.026 0.000 0.978 1169 Q CA 1.690 57.534 55.803 0.068 0.000 0.844 1169 Q CB 0.197 28.968 28.738 0.055 0.000 0.898 1169 Q HN 0.704 nan 8.270 nan 0.000 0.426 1170 D N 0.566 120.971 120.400 0.009 0.000 2.144 1170 D HA -0.162 4.478 4.640 -0.001 0.000 0.200 1170 D C 1.992 178.263 176.300 -0.049 0.000 0.978 1170 D CA 0.799 54.786 54.000 -0.022 0.000 0.833 1170 D CB -0.089 40.699 40.800 -0.019 0.000 0.961 1170 D HN 0.321 nan 8.370 nan 0.000 0.470 1171 L N 1.193 122.398 121.223 -0.030 0.000 2.017 1171 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 1171 L C 1.714 178.503 176.870 -0.135 0.000 1.073 1171 L CA 1.646 56.443 54.840 -0.072 0.000 0.745 1171 L CB -0.091 41.959 42.059 -0.016 0.000 0.894 1171 L HN -0.185 nan 8.230 nan 0.000 0.432 1172 D N 0.122 120.525 120.400 0.005 0.000 2.123 1172 D HA -0.202 4.437 4.640 -0.001 0.000 0.196 1172 D C 2.194 178.377 176.300 -0.195 0.000 0.992 1172 D CA 1.408 55.445 54.000 0.062 0.000 0.833 1172 D CB -0.054 40.885 40.800 0.232 0.000 0.954 1172 D HN 0.395 nan 8.370 nan 0.000 0.455 1173 K N 0.512 120.816 120.400 -0.160 0.000 2.097 1173 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 1173 K C 2.065 178.541 176.600 -0.207 0.000 1.050 1173 K CA 0.773 56.952 56.287 -0.179 0.000 0.938 1173 K CB -0.037 32.399 32.500 -0.106 0.000 0.718 1173 K HN 0.206 nan 8.250 nan 0.000 0.442 1174 E N 1.384 121.459 120.200 -0.207 0.000 2.058 1174 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 1174 E C 1.694 178.095 176.600 -0.331 0.000 0.997 1174 E CA 1.313 57.578 56.400 -0.224 0.000 0.801 1174 E CB 0.234 29.818 29.700 -0.194 0.000 0.746 1174 E HN 0.074 nan 8.360 nan 0.000 0.450 1175 K N 0.093 120.158 120.400 -0.559 0.000 2.097 1175 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 1175 K C 2.136 178.348 176.600 -0.647 0.000 1.049 1175 K CA 1.131 56.898 56.287 -0.866 0.000 0.933 1175 K CB -0.336 30.922 32.500 -2.070 0.000 0.717 1175 K HN 0.339 nan 8.250 nan 0.000 0.442 1176 M N 0.448 119.763 119.600 -0.475 0.000 2.358 1176 M HA -0.095 4.385 4.480 -0.001 0.000 0.264 1176 M C 1.551 177.765 176.300 -0.143 0.000 1.064 1176 M CA 1.129 56.306 55.300 -0.205 0.000 1.093 1176 M CB -0.040 32.445 32.600 -0.192 0.000 1.401 1176 M HN 0.015 nan 8.290 nan 0.000 0.440 1177 L N -1.176 119.948 121.223 -0.164 0.000 2.607 1177 L HA 0.018 4.358 4.340 -0.001 0.000 0.228 1177 L C 1.992 178.811 176.870 -0.086 0.000 1.123 1177 L CA 0.005 54.784 54.840 -0.102 0.000 0.890 1177 L CB -0.338 41.664 42.059 -0.095 0.000 1.103 1177 L HN 0.290 nan 8.230 nan 0.000 0.468 1178 E N 1.190 121.324 120.200 -0.109 0.000 2.110 1178 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 1178 E C 1.263 177.849 176.600 -0.023 0.000 0.988 1178 E CA 0.528 56.882 56.400 -0.076 0.000 0.804 1178 E CB 0.095 29.737 29.700 -0.097 0.000 0.745 1178 E HN 0.415 nan 8.360 nan 0.000 0.458 1179 G N 0.532 109.333 108.800 0.001 0.000 2.484 1179 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.235 1179 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.235 1179 G C 0.625 175.536 174.900 0.019 0.000 1.282 1179 G CA -0.003 45.117 45.100 0.034 0.000 0.857 1179 G HN 0.353 nan 8.290 nan 0.000 0.571 1180 R N 0.676 121.191 120.500 0.026 0.000 2.100 1180 R HA 0.132 4.471 4.340 -0.001 0.000 0.220 1180 R C 0.370 176.679 176.300 0.015 0.000 1.091 1180 R CA 0.504 56.612 56.100 0.014 0.000 0.986 1180 R CB 0.034 30.341 30.300 0.011 0.000 0.888 1180 R HN 0.371 nan 8.270 nan 0.000 0.444 1181 K N 0.358 120.773 120.400 0.024 0.000 2.166 1181 K HA 0.268 4.588 4.320 -0.001 0.000 0.245 1181 K C 0.474 177.089 176.600 0.026 0.000 0.967 1181 K CA -0.463 55.837 56.287 0.022 0.000 0.863 1181 K CB 1.952 34.467 32.500 0.025 0.000 1.107 1181 K HN -0.187 nan 8.250 nan 0.000 0.436 1182 S N 1.422 117.134 115.700 0.021 0.000 2.374 1182 S HA -0.201 4.269 4.470 -0.001 0.000 0.227 1182 S C 1.589 176.207 174.600 0.031 0.000 1.037 1182 S CA 2.147 60.360 58.200 0.021 0.000 1.024 1182 S CB -0.358 62.852 63.200 0.017 0.000 0.861 1182 S HN 0.817 nan 8.310 nan 0.000 0.456 1183 N N 1.278 119.999 118.700 0.035 0.000 2.270 1183 N HA -0.068 4.672 4.740 -0.001 0.000 0.181 1183 N C 1.816 177.362 175.510 0.061 0.000 1.016 1183 N CA 1.174 54.250 53.050 0.044 0.000 0.870 1183 N CB -0.688 37.824 38.487 0.041 0.000 0.979 1183 N HN 0.463 nan 8.380 nan 0.000 0.431 1184 I N 1.047 121.658 120.570 0.069 0.000 2.179 1184 I HA -0.186 3.984 4.170 -0.001 0.000 0.242 1184 I C 2.733 178.903 176.117 0.087 0.000 1.088 1184 I CA 1.058 62.416 61.300 0.097 0.000 1.357 1184 I CB -0.223 37.836 38.000 0.100 0.000 1.051 1184 I HN 0.066 nan 8.210 nan 0.000 0.409 1185 R N 0.699 121.232 120.500 0.056 0.000 2.096 1185 R HA -0.207 4.133 4.340 -0.001 0.000 0.235 1185 R C 2.325 178.646 176.300 0.034 0.000 1.127 1185 R CA 1.333 57.455 56.100 0.036 0.000 0.968 1185 R CB -0.301 30.009 30.300 0.017 0.000 0.861 1185 R HN 0.329 nan 8.270 nan 0.000 0.440 1186 K N 0.295 120.721 120.400 0.043 0.000 2.057 1186 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 1186 K C 2.230 178.860 176.600 0.051 0.000 1.050 1186 K CA 1.530 57.844 56.287 0.045 0.000 0.935 1186 K CB -0.093 32.433 32.500 0.044 0.000 0.715 1186 K HN -0.012 nan 8.250 nan 0.000 0.439 1187 S N -0.082 115.658 115.700 0.067 0.000 2.382 1187 S HA -0.095 4.375 4.470 -0.001 0.000 0.228 1187 S C 1.852 176.446 174.600 -0.011 0.000 1.027 1187 S CA 1.238 59.493 58.200 0.092 0.000 0.991 1187 S CB -0.147 63.159 63.200 0.176 0.000 0.823 1187 S HN 0.213 nan 8.310 nan 0.000 0.469 1188 V N 1.552 121.422 119.914 -0.074 0.000 2.358 1188 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 1188 V C 2.600 178.609 176.094 -0.142 0.000 1.047 1188 V CA 1.991 64.118 62.300 -0.287 0.000 1.035 1188 V CB -0.736 31.039 31.823 -0.080 0.000 0.658 1188 V HN 0.549 nan 8.190 nan 0.000 0.452 1189 Q N -0.538 119.249 119.800 -0.021 0.000 2.079 1189 Q HA -0.131 4.209 4.340 -0.001 0.000 0.200 1189 Q C 2.274 178.340 176.000 0.109 0.000 0.974 1189 Q CA 1.695 57.523 55.803 0.041 0.000 0.840 1189 Q CB -0.216 28.576 28.738 0.089 0.000 0.898 1189 Q HN 0.560 nan 8.270 nan 0.000 0.430 1190 I N 0.759 121.383 120.570 0.091 0.000 2.208 1190 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 1190 I C 2.396 178.535 176.117 0.038 0.000 1.097 1190 I CA 1.094 62.456 61.300 0.104 0.000 1.363 1190 I CB -0.390 37.656 38.000 0.078 0.000 1.051 1190 I HN 0.186 nan 8.210 nan 0.000 0.413 1191 A N -0.156 122.637 122.820 -0.044 0.000 1.972 1191 A HA -0.274 4.046 4.320 -0.001 0.000 0.219 1191 A C 2.263 179.710 177.584 -0.228 0.000 1.169 1191 A CA 1.437 53.424 52.037 -0.083 0.000 0.635 1191 A CB -0.931 17.928 19.000 -0.235 0.000 0.810 1191 A HN 0.551 nan 8.150 nan 0.000 0.446 1192 Y N 0.136 120.207 120.300 -0.381 0.000 2.163 1192 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 1192 Y C 2.502 178.100 175.900 -0.504 0.000 1.136 1192 Y CA 2.192 59.981 58.100 -0.518 0.000 1.147 1192 Y CB -0.333 37.843 38.460 -0.472 0.000 0.987 1192 Y HN 0.480 nan 8.280 nan 0.000 0.509 1193 H N 0.092 119.086 119.070 -0.127 0.000 2.423 1193 H HA -0.043 4.512 4.556 -0.001 0.000 0.297 1193 H C 2.243 177.399 175.328 -0.286 0.000 1.075 1193 H CA 1.598 57.526 56.048 -0.201 0.000 1.342 1193 H CB -0.075 29.664 29.762 -0.038 0.000 1.395 1193 H HN 0.405 nan 8.280 nan 0.000 0.530 1194 R N 0.461 120.845 120.500 -0.195 0.000 2.092 1194 R HA -0.018 4.321 4.340 -0.001 0.000 0.231 1194 R C 2.581 178.499 176.300 -0.636 0.000 1.119 1194 R CA 0.997 56.943 56.100 -0.256 0.000 0.970 1194 R CB -0.130 30.108 30.300 -0.104 0.000 0.864 1194 R HN 0.199 nan 8.270 nan 0.000 0.440 1195 A N 1.181 123.325 122.820 -1.126 0.000 1.902 1195 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 1195 A C 2.119 179.257 177.584 -0.743 0.000 1.181 1195 A CA 1.127 52.193 52.037 -1.618 0.000 0.623 1195 A CB -0.481 17.693 19.000 -1.377 0.000 0.818 1195 A HN 0.173 nan 8.150 nan 0.000 0.443 1196 L N -0.984 119.859 121.223 -0.632 0.000 2.217 1196 L HA -0.192 4.148 4.340 -0.001 0.000 0.211 1196 L C 2.785 179.519 176.870 -0.227 0.000 1.107 1196 L CA 1.149 55.746 54.840 -0.406 0.000 0.783 1196 L CB -0.632 41.172 42.059 -0.424 0.000 0.919 1196 L HN 0.524 nan 8.230 nan 0.000 0.442 1197 Q N -0.758 118.922 119.800 -0.199 0.000 2.079 1197 Q HA -0.256 4.084 4.340 -0.001 0.000 0.200 1197 Q C 2.065 178.025 176.000 -0.067 0.000 0.974 1197 Q CA 1.724 57.464 55.803 -0.104 0.000 0.840 1197 Q CB -0.251 28.445 28.738 -0.070 0.000 0.898 1197 Q HN 0.525 nan 8.270 nan 0.000 0.430 1198 H N 0.920 119.900 119.070 -0.149 0.000 2.319 1198 H HA -0.168 4.388 4.556 -0.001 0.000 0.297 1198 H C 2.153 177.451 175.328 -0.051 0.000 1.097 1198 H CA 2.169 58.189 56.048 -0.048 0.000 1.285 1198 H CB 0.073 29.858 29.762 0.038 0.000 1.368 1198 H HN 0.027 nan 8.280 nan 0.000 0.495 1199 R N -0.241 120.238 120.500 -0.034 0.000 2.091 1199 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 1199 R C 2.667 178.881 176.300 -0.144 0.000 1.136 1199 R CA 1.476 57.528 56.100 -0.080 0.000 0.959 1199 R CB -0.474 29.784 30.300 -0.070 0.000 0.856 1199 R HN 0.391 nan 8.270 nan 0.000 0.437 1200 S N 0.129 115.754 115.700 -0.125 0.000 2.382 1200 S HA -0.133 4.337 4.470 -0.001 0.000 0.228 1200 S C 1.651 176.179 174.600 -0.121 0.000 1.027 1200 S CA 1.374 59.509 58.200 -0.109 0.000 0.991 1200 S CB -0.003 63.146 63.200 -0.084 0.000 0.823 1200 S HN 0.369 nan 8.310 nan 0.000 0.469 1201 K N 0.345 120.661 120.400 -0.141 0.000 2.057 1201 K HA 0.017 4.337 4.320 -0.001 0.000 0.206 1201 K C 2.051 178.552 176.600 -0.165 0.000 1.050 1201 K CA 1.421 57.630 56.287 -0.131 0.000 0.935 1201 K CB -0.379 32.054 32.500 -0.113 0.000 0.715 1201 K HN 0.242 nan 8.250 nan 0.000 0.439 1202 V N 1.742 121.501 119.914 -0.258 0.000 2.407 1202 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 1202 V C 1.868 177.779 176.094 -0.305 0.000 1.055 1202 V CA 1.702 63.828 62.300 -0.288 0.000 1.049 1202 V CB -0.471 31.161 31.823 -0.319 0.000 0.662 1202 V HN 0.353 nan 8.190 nan 0.000 0.455 1203 Q N -0.506 119.157 119.800 -0.229 0.000 2.444 1203 Q HA 0.214 4.554 4.340 -0.001 0.000 0.206 1203 Q C 1.673 177.594 176.000 -0.131 0.000 0.948 1203 Q CA 0.688 56.374 55.803 -0.195 0.000 0.946 1203 Q CB 0.459 29.113 28.738 -0.140 0.000 1.027 1203 Q HN 0.766 nan 8.270 nan 0.000 0.513 1204 G N 0.736 109.470 108.800 -0.109 0.000 2.192 1204 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.193 1204 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.193 1204 G C 0.019 174.885 174.900 -0.058 0.000 0.999 1204 G CA 0.006 45.065 45.100 -0.068 0.000 0.659 1204 G HN 0.364 nan 8.290 nan 0.000 0.503 1205 E N 0.000 120.159 120.200 -0.068 0.000 2.725 1205 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 1205 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 1205 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 1205 E HN 0.000 nan 8.360 nan 0.000 0.440