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 1d3u_1_B DATA FIRST_RESID 1100 DATA SEQUENCE MVSDAAERNL AFALSELDRI TAQLKLPRHV EEEAARLYRE AVRKGLIRGR DATA SEQUENCE SIESVMAACV YAACRLLKVP RTLDEIADIA RVDKKEIGRS YRFIARNLNL DATA SEQUENCE TPKKLFVKPT DYVNKFADEL GLSEKVRRRA IEILDEAYKR GLTSGKSPAG DATA SEQUENCE LVAAALYIAS LLEGEKRTQR EVAEVARVTE VTVRNRYKEL VEKLKIKVPI DATA SEQUENCE A 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 1100 M HA 0.000 nan 4.480 nan 0.000 0.227 1100 M C 0.000 176.306 176.300 0.010 0.000 1.140 1100 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1100 M CB 0.000 32.604 32.600 0.007 0.000 1.302 1101 V N -1.300 118.621 119.914 0.012 0.000 3.411 1101 V HA 0.259 4.379 4.120 0.000 0.000 0.287 1101 V C 0.327 176.430 176.094 0.015 0.000 1.543 1101 V CA 0.457 62.764 62.300 0.012 0.000 1.028 1101 V CB 1.209 33.039 31.823 0.011 0.000 0.840 1101 V HN 0.475 nan 8.190 nan 0.000 0.435 1102 S N -0.366 115.344 115.700 0.017 0.000 2.614 1102 S HA 0.589 5.059 4.470 0.000 0.000 0.288 1102 S C -1.036 173.576 174.600 0.021 0.000 1.137 1102 S CA -0.580 57.632 58.200 0.021 0.000 0.992 1102 S CB 2.390 65.604 63.200 0.024 0.000 1.026 1102 S HN 0.184 nan 8.310 nan 0.000 0.486 1103 D N 1.922 122.335 120.400 0.023 0.000 2.352 1103 D HA 0.503 5.143 4.640 0.000 0.000 0.238 1103 D C 1.450 177.765 176.300 0.025 0.000 1.286 1103 D CA 0.439 54.452 54.000 0.022 0.000 0.923 1103 D CB 0.686 41.501 40.800 0.024 0.000 1.146 1103 D HN 0.673 nan 8.370 nan 0.000 0.471 1104 A N 1.069 123.902 122.820 0.021 0.000 2.066 1104 A HA 0.107 4.427 4.320 0.000 0.000 0.218 1104 A C 1.992 179.597 177.584 0.035 0.000 1.157 1104 A CA 1.614 53.664 52.037 0.021 0.000 0.670 1104 A CB -0.830 18.178 19.000 0.013 0.000 0.804 1104 A HN 0.548 nan 8.150 nan 0.000 0.453 1105 A N -0.083 122.761 122.820 0.040 0.000 1.873 1105 A HA -0.158 4.162 4.320 0.000 0.000 0.215 1105 A C 1.996 179.623 177.584 0.072 0.000 1.186 1105 A CA 1.662 53.733 52.037 0.056 0.000 0.616 1105 A CB -0.520 18.509 19.000 0.048 0.000 0.823 1105 A HN 0.615 nan 8.150 nan 0.000 0.442 1106 E N -0.257 119.978 120.200 0.058 0.000 2.085 1106 E HA -0.218 4.132 4.350 0.000 0.000 0.194 1106 E C 2.259 178.900 176.600 0.068 0.000 0.994 1106 E CA 1.219 57.655 56.400 0.060 0.000 0.801 1106 E CB -0.072 29.654 29.700 0.044 0.000 0.743 1106 E HN 0.596 nan 8.360 nan 0.000 0.453 1107 R N 0.059 120.596 120.500 0.062 0.000 2.090 1107 R HA -0.025 4.315 4.340 0.000 0.000 0.228 1107 R C 2.102 178.464 176.300 0.104 0.000 1.110 1107 R CA 1.071 57.213 56.100 0.070 0.000 0.973 1107 R CB -0.227 30.100 30.300 0.045 0.000 0.869 1107 R HN 0.175 nan 8.270 nan 0.000 0.440 1108 N N 1.059 119.817 118.700 0.098 0.000 2.244 1108 N HA -0.124 4.616 4.740 0.000 0.000 0.183 1108 N C 1.718 177.344 175.510 0.193 0.000 1.016 1108 N CA 0.763 53.895 53.050 0.138 0.000 0.866 1108 N CB -0.103 38.452 38.487 0.113 0.000 0.980 1108 N HN 0.092 nan 8.380 nan 0.000 0.430 1109 L N 1.159 122.478 121.223 0.161 0.000 2.093 1109 L HA 0.048 4.388 4.340 0.000 0.000 0.208 1109 L C 2.069 178.982 176.870 0.072 0.000 1.085 1109 L CA 1.313 56.241 54.840 0.147 0.000 0.755 1109 L CB -0.835 41.309 42.059 0.141 0.000 0.904 1109 L HN 0.080 nan 8.230 nan 0.000 0.435 1110 A N -0.978 121.894 122.820 0.086 0.000 1.902 1110 A HA -0.258 4.062 4.320 0.000 0.000 0.217 1110 A C 2.273 179.889 177.584 0.053 0.000 1.181 1110 A CA 1.800 53.870 52.037 0.055 0.000 0.623 1110 A CB -1.165 17.874 19.000 0.065 0.000 0.818 1110 A HN 0.524 nan 8.150 nan 0.000 0.443 1111 F N 0.947 120.882 119.950 -0.025 0.000 2.134 1111 F HA -0.078 4.449 4.527 0.000 0.000 0.299 1111 F C 2.510 178.264 175.800 -0.077 0.000 1.097 1111 F CA 1.240 59.220 58.000 -0.033 0.000 1.264 1111 F CB -0.345 38.648 39.000 -0.012 0.000 1.001 1111 F HN 0.245 nan 8.300 nan 0.000 0.479 1112 A N 0.422 123.233 122.820 -0.014 0.000 1.933 1112 A HA -0.116 4.204 4.320 0.000 0.000 0.218 1112 A C 2.275 179.651 177.584 -0.346 0.000 1.175 1112 A CA 1.660 53.537 52.037 -0.267 0.000 0.628 1112 A CB -1.114 17.554 19.000 -0.552 0.000 0.814 1112 A HN 0.484 nan 8.150 nan 0.000 0.444 1113 L N -0.396 120.683 121.223 -0.240 0.000 2.141 1113 L HA -0.130 4.210 4.340 0.000 0.000 0.209 1113 L C 2.740 179.502 176.870 -0.181 0.000 1.094 1113 L CA 1.324 56.054 54.840 -0.183 0.000 0.763 1113 L CB -0.422 41.577 42.059 -0.100 0.000 0.908 1113 L HN 0.332 nan 8.230 nan 0.000 0.437 1114 S N -0.335 115.233 115.700 -0.221 0.000 2.368 1114 S HA -0.193 4.277 4.470 0.000 0.000 0.224 1114 S C 1.833 176.270 174.600 -0.273 0.000 1.029 1114 S CA 1.313 59.374 58.200 -0.232 0.000 0.988 1114 S CB -0.112 62.922 63.200 -0.278 0.000 0.838 1114 S HN 0.371 nan 8.310 nan 0.000 0.462 1115 E N 1.570 121.543 120.200 -0.378 0.000 2.110 1115 E HA -0.104 4.247 4.350 0.000 0.000 0.193 1115 E C 1.902 178.388 176.600 -0.189 0.000 0.988 1115 E CA 0.703 56.917 56.400 -0.309 0.000 0.804 1115 E CB -0.434 29.062 29.700 -0.341 0.000 0.745 1115 E HN 0.362 nan 8.360 nan 0.000 0.458 1116 L N 0.882 121.993 121.223 -0.186 0.000 2.056 1116 L HA -0.083 4.257 4.340 0.000 0.000 0.207 1116 L C 1.878 178.689 176.870 -0.098 0.000 1.078 1116 L CA 2.581 57.345 54.840 -0.127 0.000 0.749 1116 L CB -0.949 41.030 42.059 -0.133 0.000 0.901 1116 L HN 0.237 nan 8.230 nan 0.000 0.433 1117 D N -0.771 119.565 120.400 -0.107 0.000 2.117 1117 D HA -0.272 4.368 4.640 0.000 0.000 0.197 1117 D C 2.375 178.629 176.300 -0.076 0.000 0.987 1117 D CA 1.419 55.370 54.000 -0.081 0.000 0.829 1117 D CB -0.172 40.581 40.800 -0.080 0.000 0.961 1117 D HN 0.343 nan 8.370 nan 0.000 0.460 1118 R N -0.025 120.418 120.500 -0.094 0.000 2.081 1118 R HA -0.086 4.254 4.340 0.000 0.000 0.235 1118 R C 2.400 178.664 176.300 -0.060 0.000 1.131 1118 R CA 1.291 57.344 56.100 -0.079 0.000 0.960 1118 R CB -0.304 29.937 30.300 -0.098 0.000 0.856 1118 R HN 0.312 nan 8.270 nan 0.000 0.436 1119 I N 0.591 121.125 120.570 -0.062 0.000 2.252 1119 I HA -0.256 3.914 4.170 0.000 0.000 0.245 1119 I C 2.485 178.582 176.117 -0.034 0.000 1.102 1119 I CA 1.836 63.111 61.300 -0.041 0.000 1.385 1119 I CB -0.459 37.520 38.000 -0.036 0.000 1.064 1119 I HN 0.411 nan 8.210 nan 0.000 0.414 1120 T N -0.899 113.632 114.554 -0.039 0.000 2.857 1120 T HA -0.026 4.324 4.350 0.000 0.000 0.266 1120 T C 2.010 176.691 174.700 -0.031 0.000 1.048 1120 T CA 0.865 62.944 62.100 -0.036 0.000 1.139 1120 T CB -0.419 68.424 68.868 -0.041 0.000 0.874 1120 T HN 0.307 nan 8.240 nan 0.000 0.455 1121 A N 1.533 124.334 122.820 -0.033 0.000 1.858 1121 A HA -0.112 4.208 4.320 0.000 0.000 0.216 1121 A C 2.467 180.037 177.584 -0.023 0.000 1.190 1121 A CA 2.006 54.026 52.037 -0.027 0.000 0.617 1121 A CB -1.154 17.828 19.000 -0.030 0.000 0.827 1121 A HN 0.521 nan 8.150 nan 0.000 0.443 1122 Q N -0.145 119.640 119.800 -0.025 0.000 2.096 1122 Q HA -0.044 4.296 4.340 0.000 0.000 0.204 1122 Q C 1.658 177.650 176.000 -0.014 0.000 0.982 1122 Q CA 1.647 57.439 55.803 -0.019 0.000 0.850 1122 Q CB -0.380 28.345 28.738 -0.021 0.000 0.901 1122 Q HN 0.654 nan 8.270 nan 0.000 0.422 1123 L N -0.036 121.179 121.223 -0.014 0.000 2.591 1123 L HA 0.122 4.462 4.340 0.000 0.000 0.228 1123 L C 0.043 176.907 176.870 -0.009 0.000 1.133 1123 L CA 0.121 54.957 54.840 -0.007 0.000 0.880 1123 L CB -0.154 41.904 42.059 -0.002 0.000 1.033 1123 L HN 0.198 nan 8.230 nan 0.000 0.450 1124 K N 0.884 121.275 120.400 -0.014 0.000 3.077 1124 K HA -0.171 4.149 4.320 0.000 0.000 0.264 1124 K C -0.310 176.277 176.600 -0.022 0.000 1.008 1124 K CA 0.354 56.632 56.287 -0.015 0.000 0.740 1124 K CB -1.663 30.833 32.500 -0.008 0.000 1.273 1124 K HN 0.297 nan 8.250 nan 0.000 0.477 1125 L N 0.991 122.194 121.223 -0.033 0.000 2.349 1125 L HA 0.279 4.619 4.340 0.000 0.000 0.275 1125 L C -1.590 175.239 176.870 -0.069 0.000 1.115 1125 L CA -2.126 52.679 54.840 -0.057 0.000 0.820 1125 L CB 0.424 42.445 42.059 -0.064 0.000 1.135 1125 L HN -0.071 nan 8.230 nan 0.000 0.445 1126 P HA 0.064 nan 4.420 nan 0.000 0.269 1126 P C 0.157 177.398 177.300 -0.099 0.000 1.215 1126 P CA -0.474 62.581 63.100 -0.075 0.000 0.780 1126 P CB 0.603 32.259 31.700 -0.073 0.000 0.898 1127 R N 2.745 123.241 120.500 -0.007 0.000 2.119 1127 R HA -0.245 4.095 4.340 0.000 0.000 0.246 1127 R C 2.196 178.504 176.300 0.014 0.000 1.146 1127 R CA 2.249 58.355 56.100 0.010 0.000 0.962 1127 R CB -1.386 28.942 30.300 0.047 0.000 0.863 1127 R HN 0.701 nan 8.270 nan 0.000 0.442 1128 H N -1.160 117.906 119.070 -0.006 0.000 2.456 1128 H HA -0.018 4.538 4.556 0.000 0.000 0.296 1128 H C 1.718 177.044 175.328 -0.003 0.000 1.079 1128 H CA 1.505 57.550 56.048 -0.005 0.000 1.322 1128 H CB -0.500 29.257 29.762 -0.009 0.000 1.388 1128 H HN 0.173 nan 8.280 nan 0.000 0.538 1129 V N 1.538 121.190 119.914 -0.437 0.000 2.346 1129 V HA -0.192 3.928 4.120 0.000 0.000 0.244 1129 V C 2.773 178.800 176.094 -0.111 0.000 1.037 1129 V CA 1.886 64.014 62.300 -0.286 0.000 1.029 1129 V CB -0.504 31.125 31.823 -0.324 0.000 0.663 1129 V HN 0.442 nan 8.190 nan 0.000 0.454 1130 E N 0.373 120.518 120.200 -0.091 0.000 2.058 1130 E HA -0.284 4.067 4.350 0.000 0.000 0.194 1130 E C 2.149 178.741 176.600 -0.014 0.000 0.997 1130 E CA 1.831 58.205 56.400 -0.044 0.000 0.801 1130 E CB -0.097 29.579 29.700 -0.040 0.000 0.746 1130 E HN 0.698 nan 8.360 nan 0.000 0.450 1131 E N 0.024 120.223 120.200 -0.002 0.000 2.077 1131 E HA -0.238 4.112 4.350 0.000 0.000 0.193 1131 E C 2.084 178.704 176.600 0.032 0.000 0.989 1131 E CA 1.304 57.717 56.400 0.022 0.000 0.800 1131 E CB -0.058 29.664 29.700 0.038 0.000 0.746 1131 E HN 0.195 nan 8.360 nan 0.000 0.452 1132 E N 0.911 121.129 120.200 0.030 0.000 2.110 1132 E HA -0.155 4.195 4.350 0.000 0.000 0.193 1132 E C 1.812 178.440 176.600 0.047 0.000 0.988 1132 E CA 1.331 57.754 56.400 0.038 0.000 0.804 1132 E CB -0.201 29.519 29.700 0.033 0.000 0.745 1132 E HN 0.238 nan 8.360 nan 0.000 0.458 1133 A N 0.761 123.605 122.820 0.039 0.000 1.902 1133 A HA -0.076 4.244 4.320 0.000 0.000 0.217 1133 A C 2.448 180.093 177.584 0.102 0.000 1.181 1133 A CA 2.145 54.223 52.037 0.068 0.000 0.623 1133 A CB -1.044 17.982 19.000 0.043 0.000 0.818 1133 A HN 0.389 nan 8.150 nan 0.000 0.443 1134 A N -0.555 122.309 122.820 0.073 0.000 1.933 1134 A HA -0.153 4.167 4.320 0.000 0.000 0.218 1134 A C 2.267 179.930 177.584 0.131 0.000 1.175 1134 A CA 1.653 53.746 52.037 0.094 0.000 0.628 1134 A CB -0.482 18.544 19.000 0.045 0.000 0.814 1134 A HN 0.540 nan 8.150 nan 0.000 0.444 1135 R N -0.409 120.145 120.500 0.090 0.000 2.075 1135 R HA -0.034 4.306 4.340 0.000 0.000 0.232 1135 R C 1.948 178.296 176.300 0.079 0.000 1.126 1135 R CA 1.370 57.515 56.100 0.076 0.000 0.963 1135 R CB -0.346 29.985 30.300 0.053 0.000 0.858 1135 R HN 0.537 nan 8.270 nan 0.000 0.435 1136 L N -0.582 120.694 121.223 0.089 0.000 2.056 1136 L HA -0.191 4.149 4.340 0.000 0.000 0.207 1136 L C 2.365 179.283 176.870 0.081 0.000 1.078 1136 L CA 1.293 56.177 54.840 0.074 0.000 0.749 1136 L CB -0.651 41.459 42.059 0.085 0.000 0.901 1136 L HN 0.233 nan 8.230 nan 0.000 0.433 1137 Y N 1.040 121.366 120.300 0.043 0.000 2.128 1137 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 1137 Y C 2.758 178.684 175.900 0.044 0.000 1.154 1137 Y CA 1.603 59.733 58.100 0.050 0.000 1.149 1137 Y CB -0.097 38.393 38.460 0.050 0.000 0.976 1137 Y HN -0.020 nan 8.280 nan 0.000 0.505 1138 R N -0.172 120.405 120.500 0.129 0.000 2.152 1138 R HA -0.142 4.198 4.340 0.000 0.000 0.232 1138 R C 2.084 178.363 176.300 -0.035 0.000 1.117 1138 R CA 1.222 57.355 56.100 0.056 0.000 0.981 1138 R CB -0.158 30.200 30.300 0.097 0.000 0.870 1138 R HN 0.353 nan 8.270 nan 0.000 0.451 1139 E N 0.489 120.669 120.200 -0.032 0.000 2.107 1139 E HA -0.062 4.288 4.350 0.000 0.000 0.191 1139 E C 1.931 178.482 176.600 -0.082 0.000 0.982 1139 E CA 1.063 57.438 56.400 -0.042 0.000 0.809 1139 E CB -0.019 29.666 29.700 -0.024 0.000 0.756 1139 E HN 0.298 nan 8.360 nan 0.000 0.459 1140 A N 0.745 123.486 122.820 -0.133 0.000 1.933 1140 A HA -0.127 4.193 4.320 0.000 0.000 0.218 1140 A C 2.563 180.045 177.584 -0.170 0.000 1.175 1140 A CA 1.323 53.269 52.037 -0.152 0.000 0.628 1140 A CB -0.599 18.284 19.000 -0.195 0.000 0.814 1140 A HN 0.134 nan 8.150 nan 0.000 0.444 1141 V N -0.067 119.695 119.914 -0.253 0.000 2.295 1141 V HA -0.245 3.875 4.120 0.000 0.000 0.246 1141 V C 2.634 178.684 176.094 -0.073 0.000 1.049 1141 V CA 2.261 64.457 62.300 -0.173 0.000 1.024 1141 V CB -0.755 30.978 31.823 -0.151 0.000 0.648 1141 V HN 0.660 nan 8.190 nan 0.000 0.447 1142 R N 0.244 120.710 120.500 -0.057 0.000 2.120 1142 R HA -0.139 4.201 4.340 0.000 0.000 0.234 1142 R C 1.903 178.189 176.300 -0.025 0.000 1.123 1142 R CA 1.354 57.437 56.100 -0.028 0.000 0.975 1142 R CB -0.047 30.241 30.300 -0.021 0.000 0.866 1142 R HN 0.434 nan 8.270 nan 0.000 0.446 1143 K N -0.824 119.555 120.400 -0.035 0.000 2.417 1143 K HA 0.109 4.430 4.320 0.000 0.000 0.196 1143 K C 0.392 176.988 176.600 -0.006 0.000 1.023 1143 K CA 0.534 56.806 56.287 -0.025 0.000 1.122 1143 K CB 0.894 33.370 32.500 -0.041 0.000 0.850 1143 K HN 0.410 nan 8.250 nan 0.000 0.521 1144 G N 2.009 110.804 108.800 -0.008 0.000 2.249 1144 G HA2 -0.258 3.703 3.960 0.000 0.000 0.273 1144 G HA3 -0.258 3.703 3.960 0.000 0.000 0.273 1144 G C 0.509 175.438 174.900 0.048 0.000 1.036 1144 G CA 0.063 45.170 45.100 0.012 0.000 0.824 1144 G HN 0.320 nan 8.290 nan 0.000 0.504 1145 L N -0.453 120.799 121.223 0.049 0.000 2.558 1145 L HA 0.148 4.488 4.340 0.000 0.000 0.225 1145 L C 2.407 179.362 176.870 0.142 0.000 1.128 1145 L CA -0.228 54.710 54.840 0.164 0.000 0.868 1145 L CB -0.314 41.821 42.059 0.126 0.000 1.006 1145 L HN 0.262 nan 8.230 nan 0.000 0.454 1146 I N -0.306 120.288 120.570 0.040 0.000 2.500 1146 I HA -0.070 4.100 4.170 0.000 0.000 0.252 1146 I C 1.342 177.474 176.117 0.025 0.000 1.142 1146 I CA 0.567 61.887 61.300 0.032 0.000 1.451 1146 I CB -0.807 37.201 38.000 0.014 0.000 1.093 1146 I HN 0.188 nan 8.210 nan 0.000 0.430 1147 R N 1.463 121.974 120.500 0.019 0.000 2.485 1147 R HA 0.114 4.454 4.340 0.000 0.000 0.304 1147 R C 1.267 177.545 176.300 -0.037 0.000 0.934 1147 R CA 0.991 57.091 56.100 -0.001 0.000 1.102 1147 R CB -0.223 30.080 30.300 0.005 0.000 0.906 1147 R HN 0.556 nan 8.270 nan 0.000 0.407 1148 G N 2.237 111.012 108.800 -0.042 0.000 2.284 1148 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 1148 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 1148 G C -0.158 174.701 174.900 -0.068 0.000 1.009 1148 G CA 0.079 45.134 45.100 -0.075 0.000 0.625 1148 G HN 0.608 nan 8.290 nan 0.000 0.501 1149 R N 0.946 121.420 120.500 -0.043 0.000 2.912 1149 R HA 0.765 5.105 4.340 0.000 0.000 0.262 1149 R C 0.185 176.505 176.300 0.033 0.000 1.057 1149 R CA -0.017 56.075 56.100 -0.013 0.000 0.981 1149 R CB 0.420 30.709 30.300 -0.018 0.000 1.201 1149 R HN 0.859 nan 8.270 nan 0.000 0.484 1150 S N 0.026 115.756 115.700 0.050 0.000 2.576 1150 S HA 0.219 4.689 4.470 0.000 0.000 0.276 1150 S C 1.530 176.210 174.600 0.133 0.000 1.339 1150 S CA -0.755 57.492 58.200 0.077 0.000 1.039 1150 S CB 0.413 63.655 63.200 0.070 0.000 0.902 1150 S HN 0.600 nan 8.310 nan 0.000 0.516 1151 I N 1.295 121.968 120.570 0.171 0.000 2.335 1151 I HA -0.187 3.983 4.170 0.000 0.000 0.251 1151 I C 2.370 178.625 176.117 0.231 0.000 1.129 1151 I CA 1.407 62.867 61.300 0.266 0.000 1.402 1151 I CB -0.395 37.790 38.000 0.308 0.000 1.069 1151 I HN 0.688 nan 8.210 nan 0.000 0.424 1152 E N 0.118 120.433 120.200 0.191 0.000 2.077 1152 E HA -0.198 4.152 4.350 0.000 0.000 0.193 1152 E C 2.315 178.985 176.600 0.117 0.000 0.989 1152 E CA 1.396 57.879 56.400 0.137 0.000 0.800 1152 E CB -0.233 29.542 29.700 0.126 0.000 0.746 1152 E HN 0.229 nan 8.360 nan 0.000 0.452 1153 S N -0.463 115.310 115.700 0.123 0.000 2.348 1153 S HA -0.135 4.336 4.470 0.000 0.000 0.221 1153 S C 1.999 176.692 174.600 0.156 0.000 1.033 1153 S CA 1.174 59.443 58.200 0.116 0.000 1.010 1153 S CB -0.205 63.054 63.200 0.098 0.000 0.891 1153 S HN 0.098 nan 8.310 nan 0.000 0.442 1154 V N 1.559 121.592 119.914 0.198 0.000 2.427 1154 V HA -0.115 4.005 4.120 0.000 0.000 0.248 1154 V C 2.426 178.698 176.094 0.297 0.000 1.051 1154 V CA 1.937 64.387 62.300 0.250 0.000 1.048 1154 V CB -0.594 31.388 31.823 0.263 0.000 0.666 1154 V HN 0.481 nan 8.190 nan 0.000 0.456 1155 M N 0.979 120.743 119.600 0.273 0.000 2.175 1155 M HA 0.028 4.508 4.480 0.000 0.000 0.264 1155 M C 2.054 178.431 176.300 0.128 0.000 1.063 1155 M CA 1.929 57.334 55.300 0.175 0.000 1.119 1155 M CB -0.851 31.732 32.600 -0.028 0.000 1.377 1155 M HN 0.248 nan 8.290 nan 0.000 0.415 1156 A N -0.387 122.500 122.820 0.112 0.000 1.933 1156 A HA 0.056 4.376 4.320 0.000 0.000 0.218 1156 A C 2.333 180.003 177.584 0.142 0.000 1.175 1156 A CA 1.958 54.049 52.037 0.090 0.000 0.628 1156 A CB -1.308 17.729 19.000 0.062 0.000 0.814 1156 A HN 0.605 nan 8.150 nan 0.000 0.444 1157 A N -1.251 121.689 122.820 0.199 0.000 1.968 1157 A HA -0.096 4.224 4.320 0.000 0.000 0.217 1157 A C 2.213 179.996 177.584 0.332 0.000 1.169 1157 A CA 1.482 53.701 52.037 0.303 0.000 0.638 1157 A CB -1.112 18.102 19.000 0.357 0.000 0.812 1157 A HN 0.586 nan 8.150 nan 0.000 0.446 1158 C N -1.181 118.273 119.300 0.257 0.000 2.435 1158 C HA -0.020 4.440 4.460 0.000 0.000 0.279 1158 C C 2.681 177.770 174.990 0.165 0.000 1.321 1158 C CA 0.963 60.112 59.018 0.218 0.000 1.752 1158 C CB -1.108 26.771 27.740 0.231 0.000 1.959 1158 C HN 0.459 nan 8.230 nan 0.000 0.500 1159 V N -0.496 119.505 119.914 0.145 0.000 2.379 1159 V HA -0.195 3.926 4.120 0.000 0.000 0.245 1159 V C 2.115 178.282 176.094 0.123 0.000 1.044 1159 V CA 1.918 64.277 62.300 0.098 0.000 1.036 1159 V CB -0.882 30.982 31.823 0.069 0.000 0.664 1159 V HN 0.539 nan 8.190 nan 0.000 0.453 1160 Y N 1.626 121.932 120.300 0.010 0.000 2.163 1160 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 1160 Y C 2.415 178.319 175.900 0.007 0.000 1.136 1160 Y CA 1.269 59.334 58.100 -0.058 0.000 1.147 1160 Y CB -0.709 37.624 38.460 -0.212 0.000 0.987 1160 Y HN 0.143 nan 8.280 nan 0.000 0.509 1161 A N 0.425 123.318 122.820 0.123 0.000 1.940 1161 A HA -0.126 4.194 4.320 0.000 0.000 0.219 1161 A C 2.448 180.042 177.584 0.017 0.000 1.176 1161 A CA 2.005 54.140 52.037 0.163 0.000 0.631 1161 A CB -1.466 17.708 19.000 0.290 0.000 0.814 1161 A HN 0.585 nan 8.150 nan 0.000 0.446 1162 A N -0.927 121.908 122.820 0.026 0.000 1.902 1162 A HA -0.163 4.157 4.320 0.000 0.000 0.217 1162 A C 2.309 179.859 177.584 -0.057 0.000 1.181 1162 A CA 1.667 53.702 52.037 -0.004 0.000 0.623 1162 A CB -1.283 17.719 19.000 0.004 0.000 0.818 1162 A HN 0.614 nan 8.150 nan 0.000 0.443 1163 C N -0.773 118.471 119.300 -0.093 0.000 2.429 1163 C HA -0.071 4.389 4.460 0.000 0.000 0.277 1163 C C 2.862 177.752 174.990 -0.167 0.000 1.262 1163 C CA 0.955 59.899 59.018 -0.123 0.000 1.733 1163 C CB -1.202 26.482 27.740 -0.094 0.000 2.010 1163 C HN 0.522 nan 8.230 nan 0.000 0.483 1164 R N 0.790 121.133 120.500 -0.263 0.000 2.081 1164 R HA -0.003 4.337 4.340 0.000 0.000 0.235 1164 R C 2.056 178.299 176.300 -0.095 0.000 1.131 1164 R CA 1.134 57.101 56.100 -0.221 0.000 0.960 1164 R CB -0.907 29.222 30.300 -0.285 0.000 0.856 1164 R HN 0.566 nan 8.270 nan 0.000 0.436 1165 L N 0.365 121.556 121.223 -0.055 0.000 2.141 1165 L HA -0.081 4.259 4.340 0.000 0.000 0.209 1165 L C 1.943 178.810 176.870 -0.006 0.000 1.094 1165 L CA 0.950 55.784 54.840 -0.011 0.000 0.763 1165 L CB -0.241 41.823 42.059 0.008 0.000 0.908 1165 L HN 0.085 nan 8.230 nan 0.000 0.437 1166 L N -0.486 120.728 121.223 -0.014 0.000 2.628 1166 L HA 0.092 4.432 4.340 0.000 0.000 0.229 1166 L C 0.202 177.068 176.870 -0.007 0.000 1.137 1166 L CA -0.212 54.641 54.840 0.022 0.000 0.909 1166 L CB 0.076 42.180 42.059 0.075 0.000 1.137 1166 L HN 0.126 nan 8.230 nan 0.000 0.470 1167 K N -0.515 119.847 120.400 -0.064 0.000 3.125 1167 K HA -0.130 4.190 4.320 0.000 0.000 0.268 1167 K C -0.616 175.897 176.600 -0.144 0.000 1.078 1167 K CA 0.280 56.495 56.287 -0.121 0.000 0.775 1167 K CB -2.657 29.785 32.500 -0.097 0.000 1.253 1167 K HN 0.086 nan 8.250 nan 0.000 0.486 1168 V N 2.489 122.321 119.914 -0.136 0.000 2.318 1168 V HA 0.160 4.280 4.120 0.000 0.000 0.271 1168 V C -1.186 174.799 176.094 -0.181 0.000 1.030 1168 V CA -1.347 60.874 62.300 -0.131 0.000 0.844 1168 V CB 1.446 33.212 31.823 -0.095 0.000 1.015 1168 V HN 0.092 nan 8.190 nan 0.000 0.460 1169 P HA 0.037 nan 4.420 nan 0.000 0.251 1169 P C 0.030 177.305 177.300 -0.043 0.000 1.624 1169 P CA -0.161 62.682 63.100 -0.429 0.000 0.907 1169 P CB -0.009 31.237 31.700 -0.757 0.000 1.867 1170 R N 0.614 121.159 120.500 0.075 0.000 2.500 1170 R HA 0.356 4.696 4.340 0.000 0.000 0.275 1170 R C 1.096 177.599 176.300 0.338 0.000 1.051 1170 R CA -0.204 56.007 56.100 0.184 0.000 1.088 1170 R CB -0.045 30.337 30.300 0.136 0.000 1.063 1170 R HN 0.214 nan 8.270 nan 0.000 0.511 1171 T N -1.474 113.250 114.554 0.283 0.000 2.934 1171 T HA 0.181 4.531 4.350 0.000 0.000 0.283 1171 T C 1.255 175.972 174.700 0.028 0.000 1.005 1171 T CA -0.882 61.351 62.100 0.222 0.000 1.041 1171 T CB 0.999 69.962 68.868 0.159 0.000 1.042 1171 T HN 0.324 nan 8.240 nan 0.000 0.505 1172 L N 1.293 122.367 121.223 -0.248 0.000 2.079 1172 L HA 0.004 4.344 4.340 0.000 0.000 0.210 1172 L C 1.683 178.397 176.870 -0.261 0.000 1.081 1172 L CA 1.966 56.458 54.840 -0.580 0.000 0.752 1172 L CB -1.335 40.250 42.059 -0.790 0.000 0.896 1172 L HN 0.808 nan 8.230 nan 0.000 0.433 1173 D N -0.538 119.769 120.400 -0.155 0.000 2.182 1173 D HA -0.206 4.434 4.640 0.000 0.000 0.201 1173 D C 1.943 178.205 176.300 -0.063 0.000 0.986 1173 D CA 1.503 55.444 54.000 -0.098 0.000 0.847 1173 D CB -0.094 40.661 40.800 -0.075 0.000 0.942 1173 D HN 0.551 nan 8.370 nan 0.000 0.467 1174 E N 0.319 120.499 120.200 -0.034 0.000 2.077 1174 E HA -0.148 4.202 4.350 0.000 0.000 0.193 1174 E C 2.133 178.722 176.600 -0.019 0.000 0.989 1174 E CA 0.698 57.092 56.400 -0.009 0.000 0.800 1174 E CB -0.122 29.593 29.700 0.026 0.000 0.746 1174 E HN 0.394 nan 8.360 nan 0.000 0.452 1175 I N 1.275 121.825 120.570 -0.033 0.000 2.252 1175 I HA -0.212 3.958 4.170 0.000 0.000 0.245 1175 I C 2.635 178.727 176.117 -0.042 0.000 1.102 1175 I CA 0.822 62.104 61.300 -0.031 0.000 1.385 1175 I CB -0.394 37.585 38.000 -0.036 0.000 1.064 1175 I HN 0.065 nan 8.210 nan 0.000 0.414 1176 A N 0.702 123.481 122.820 -0.068 0.000 1.940 1176 A HA -0.259 4.061 4.320 0.000 0.000 0.219 1176 A C 1.929 179.491 177.584 -0.037 0.000 1.176 1176 A CA 2.088 54.092 52.037 -0.056 0.000 0.631 1176 A CB -0.647 18.309 19.000 -0.073 0.000 0.814 1176 A HN 0.346 nan 8.150 nan 0.000 0.446 1177 D N -0.043 120.335 120.400 -0.036 0.000 2.158 1177 D HA -0.184 4.456 4.640 0.000 0.000 0.197 1177 D C 1.727 178.015 176.300 -0.020 0.000 0.995 1177 D CA 1.946 55.930 54.000 -0.027 0.000 0.846 1177 D CB -0.270 40.515 40.800 -0.024 0.000 0.941 1177 D HN 0.783 nan 8.370 nan 0.000 0.456 1178 I N -3.246 117.313 120.570 -0.019 0.000 4.057 1178 I HA 0.378 4.548 4.170 0.000 0.000 0.334 1178 I C 0.812 176.920 176.117 -0.015 0.000 1.308 1178 I CA -0.428 60.862 61.300 -0.017 0.000 1.125 1178 I CB 0.329 38.319 38.000 -0.018 0.000 1.034 1178 I HN -0.239 nan 8.210 nan 0.000 0.401 1179 A N 1.754 124.566 122.820 -0.013 0.000 2.366 1179 A HA 0.270 4.590 4.320 0.000 0.000 0.249 1179 A C 1.269 178.854 177.584 0.001 0.000 1.084 1179 A CA -0.311 51.722 52.037 -0.005 0.000 0.794 1179 A CB 0.262 19.261 19.000 -0.003 0.000 1.034 1179 A HN 0.478 nan 8.150 nan 0.000 0.491 1180 R N 0.134 120.642 120.500 0.014 0.000 2.313 1180 R HA 0.137 4.477 4.340 0.000 0.000 0.199 1180 R C 0.081 176.395 176.300 0.024 0.000 0.958 1180 R CA 0.874 56.987 56.100 0.023 0.000 1.047 1180 R CB -0.427 29.899 30.300 0.042 0.000 0.955 1180 R HN 0.698 nan 8.270 nan 0.000 0.481 1181 V N -1.838 118.089 119.914 0.021 0.000 3.113 1181 V HA 0.381 4.501 4.120 0.000 0.000 0.316 1181 V C -0.413 175.684 176.094 0.005 0.000 1.125 1181 V CA -1.362 60.949 62.300 0.018 0.000 1.026 1181 V CB 1.705 33.545 31.823 0.030 0.000 1.080 1181 V HN 0.112 nan 8.190 nan 0.000 0.444 1182 D N 0.283 120.684 120.400 0.003 0.000 2.383 1182 D HA 0.132 4.772 4.640 0.000 0.000 0.248 1182 D C 0.693 176.985 176.300 -0.013 0.000 1.170 1182 D CA -0.483 53.512 54.000 -0.008 0.000 0.977 1182 D CB 2.011 42.807 40.800 -0.006 0.000 1.120 1182 D HN 0.706 nan 8.370 nan 0.000 0.481 1183 K N 0.593 120.977 120.400 -0.027 0.000 2.032 1183 K HA -0.241 4.079 4.320 0.000 0.000 0.209 1183 K C 2.077 178.665 176.600 -0.020 0.000 1.048 1183 K CA 1.471 57.733 56.287 -0.042 0.000 0.927 1183 K CB -0.028 32.441 32.500 -0.053 0.000 0.712 1183 K HN 0.419 nan 8.250 nan 0.000 0.441 1184 K N 0.582 120.978 120.400 -0.007 0.000 2.020 1184 K HA -0.255 4.065 4.320 0.000 0.000 0.212 1184 K C 2.110 178.724 176.600 0.022 0.000 1.050 1184 K CA 2.093 58.385 56.287 0.008 0.000 0.929 1184 K CB -0.158 32.346 32.500 0.006 0.000 0.714 1184 K HN 0.046 nan 8.250 nan 0.000 0.443 1185 E N 0.951 121.163 120.200 0.019 0.000 2.072 1185 E HA -0.130 4.220 4.350 0.000 0.000 0.191 1185 E C 1.835 178.467 176.600 0.053 0.000 0.985 1185 E CA 1.451 57.870 56.400 0.031 0.000 0.801 1185 E CB -0.201 29.513 29.700 0.024 0.000 0.750 1185 E HN 0.461 nan 8.360 nan 0.000 0.452 1186 I N -0.171 120.424 120.570 0.042 0.000 2.286 1186 I HA -0.148 4.022 4.170 0.000 0.000 0.248 1186 I C 2.302 178.486 176.117 0.112 0.000 1.115 1186 I CA 1.103 62.441 61.300 0.064 0.000 1.392 1186 I CB -0.486 37.518 38.000 0.008 0.000 1.065 1186 I HN 0.212 nan 8.210 nan 0.000 0.418 1187 G N 0.858 109.705 108.800 0.079 0.000 2.418 1187 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 1187 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 1187 G C 1.822 176.843 174.900 0.201 0.000 1.158 1187 G CA 0.355 45.540 45.100 0.142 0.000 0.771 1187 G HN 0.293 nan 8.290 nan 0.000 0.545 1188 R N 0.366 120.947 120.500 0.135 0.000 2.066 1188 R HA 0.009 4.349 4.340 0.000 0.000 0.232 1188 R C 2.970 179.377 176.300 0.179 0.000 1.131 1188 R CA 1.369 57.547 56.100 0.129 0.000 0.955 1188 R CB -0.478 29.860 30.300 0.063 0.000 0.851 1188 R HN 0.271 nan 8.270 nan 0.000 0.432 1189 S N 0.393 116.197 115.700 0.175 0.000 2.368 1189 S HA -0.186 4.284 4.470 0.000 0.000 0.225 1189 S C 1.644 176.414 174.600 0.284 0.000 1.030 1189 S CA 1.270 59.602 58.200 0.220 0.000 0.999 1189 S CB -0.353 62.957 63.200 0.183 0.000 0.844 1189 S HN 0.388 nan 8.310 nan 0.000 0.459 1190 Y N 2.481 122.878 120.300 0.162 0.000 2.145 1190 Y HA -0.126 4.424 4.550 0.000 0.000 0.286 1190 Y C 2.262 178.257 175.900 0.157 0.000 1.145 1190 Y CA 1.545 59.748 58.100 0.171 0.000 1.148 1190 Y CB -0.297 38.282 38.460 0.199 0.000 0.981 1190 Y HN 0.064 nan 8.280 nan 0.000 0.507 1191 R N -0.959 119.549 120.500 0.012 0.000 2.075 1191 R HA -0.158 4.182 4.340 0.000 0.000 0.232 1191 R C 2.280 178.544 176.300 -0.061 0.000 1.126 1191 R CA 1.680 57.709 56.100 -0.119 0.000 0.963 1191 R CB -0.814 29.527 30.300 0.069 0.000 0.858 1191 R HN 0.443 nan 8.270 nan 0.000 0.435 1192 F N 1.926 121.843 119.950 -0.055 0.000 2.069 1192 F HA -0.232 4.295 4.527 0.000 0.000 0.298 1192 F C 2.136 177.900 175.800 -0.060 0.000 1.113 1192 F CA 1.742 59.718 58.000 -0.039 0.000 1.214 1192 F CB -0.154 38.844 39.000 -0.004 0.000 0.978 1192 F HN -0.039 nan 8.300 nan 0.000 0.474 1193 I N -0.189 120.337 120.570 -0.073 0.000 2.546 1193 I HA 0.038 4.208 4.170 0.000 0.000 0.255 1193 I C 2.169 178.153 176.117 -0.222 0.000 1.163 1193 I CA 1.475 62.671 61.300 -0.173 0.000 1.457 1193 I CB -1.330 36.677 38.000 0.011 0.000 1.092 1193 I HN 0.072 nan 8.210 nan 0.000 0.434 1194 A N 1.455 124.113 122.820 -0.271 0.000 1.858 1194 A HA -0.141 4.179 4.320 0.000 0.000 0.216 1194 A C 2.509 179.958 177.584 -0.225 0.000 1.190 1194 A CA 1.548 53.418 52.037 -0.279 0.000 0.617 1194 A CB -0.714 18.011 19.000 -0.459 0.000 0.827 1194 A HN 0.435 nan 8.150 nan 0.000 0.443 1195 R N -0.187 120.165 120.500 -0.245 0.000 2.094 1195 R HA -0.153 4.187 4.340 0.000 0.000 0.239 1195 R C 1.734 177.898 176.300 -0.226 0.000 1.137 1195 R CA 1.770 57.745 56.100 -0.208 0.000 0.943 1195 R CB -0.591 29.577 30.300 -0.220 0.000 0.850 1195 R HN 0.584 nan 8.270 nan 0.000 0.433 1196 N N 0.557 119.054 118.700 -0.338 0.000 2.459 1196 N HA -0.080 4.660 4.740 0.000 0.000 0.181 1196 N C 1.387 176.782 175.510 -0.192 0.000 1.046 1196 N CA 0.765 53.632 53.050 -0.305 0.000 0.904 1196 N CB 0.158 38.359 38.487 -0.477 0.000 0.964 1196 N HN 0.252 nan 8.380 nan 0.000 0.444 1197 L N 0.629 121.754 121.223 -0.163 0.000 2.700 1197 L HA 0.189 4.529 4.340 0.000 0.000 0.234 1197 L C -0.171 176.650 176.870 -0.081 0.000 1.156 1197 L CA -0.071 54.707 54.840 -0.104 0.000 0.946 1197 L CB -0.083 41.926 42.059 -0.083 0.000 1.216 1197 L HN 0.029 nan 8.230 nan 0.000 0.493 1198 N N 0.679 119.324 118.700 -0.092 0.000 2.780 1198 N HA -0.163 4.577 4.740 0.000 0.000 0.248 1198 N C -0.336 175.143 175.510 -0.052 0.000 1.102 1198 N CA 0.633 53.644 53.050 -0.066 0.000 0.697 1198 N CB -1.557 36.901 38.487 -0.049 0.000 1.028 1198 N HN 0.326 nan 8.380 nan 0.000 0.554 1199 L N 1.435 122.618 121.223 -0.066 0.000 2.302 1199 L HA 0.206 4.546 4.340 0.000 0.000 0.285 1199 L C 1.409 178.256 176.870 -0.039 0.000 1.090 1199 L CA -0.315 54.499 54.840 -0.044 0.000 0.866 1199 L CB 0.465 42.491 42.059 -0.055 0.000 1.244 1199 L HN 0.128 nan 8.230 nan 0.000 0.435 1200 T N -0.364 114.182 114.554 -0.014 0.000 2.816 1200 T HA 0.252 4.602 4.350 0.000 0.000 0.282 1200 T C -1.733 172.987 174.700 0.034 0.000 0.993 1200 T CA -1.648 60.452 62.100 0.000 0.000 0.994 1200 T CB 1.244 70.113 68.868 0.002 0.000 1.025 1200 T HN 0.205 nan 8.240 nan 0.000 0.529 1201 P HA -0.085 nan 4.420 nan 0.000 0.216 1201 P C 1.519 178.893 177.300 0.123 0.000 1.150 1201 P CA 1.108 64.265 63.100 0.094 0.000 0.843 1201 P CB 0.082 31.827 31.700 0.075 0.000 0.787 1202 K N 0.330 120.770 120.400 0.068 0.000 2.025 1202 K HA -0.139 4.181 4.320 0.000 0.000 0.207 1202 K C 1.855 178.517 176.600 0.103 0.000 1.049 1202 K CA 1.444 57.768 56.287 0.062 0.000 0.933 1202 K CB -0.145 32.363 32.500 0.013 0.000 0.714 1202 K HN -0.023 nan 8.250 nan 0.000 0.438 1203 K N 0.360 120.802 120.400 0.071 0.000 2.148 1203 K HA -0.055 4.265 4.320 0.000 0.000 0.204 1203 K C 1.845 178.492 176.600 0.080 0.000 1.050 1203 K CA 0.970 57.294 56.287 0.062 0.000 0.942 1203 K CB 0.056 32.576 32.500 0.033 0.000 0.724 1203 K HN 0.200 nan 8.250 nan 0.000 0.446 1204 L N 0.107 121.392 121.223 0.103 0.000 2.567 1204 L HA 0.106 4.447 4.340 0.000 0.000 0.225 1204 L C 0.556 177.498 176.870 0.119 0.000 1.119 1204 L CA -0.492 54.406 54.840 0.097 0.000 0.871 1204 L CB 0.012 42.141 42.059 0.116 0.000 1.036 1204 L HN 0.040 nan 8.230 nan 0.000 0.459 1205 F N 1.262 121.230 119.950 0.031 0.000 2.538 1205 F HA 0.219 4.746 4.527 0.000 0.000 0.371 1205 F C -0.031 175.787 175.800 0.030 0.000 1.087 1205 F CA -0.100 57.926 58.000 0.042 0.000 1.250 1205 F CB 0.623 39.644 39.000 0.035 0.000 1.110 1205 F HN -0.398 nan 8.300 nan 0.000 0.570 1206 V N 6.931 126.384 119.914 -0.768 0.000 2.444 1206 V HA 0.246 4.366 4.120 0.000 0.000 0.294 1206 V C -0.328 175.293 176.094 -0.788 0.000 1.022 1206 V CA -1.271 60.706 62.300 -0.539 0.000 0.850 1206 V CB 1.635 33.291 31.823 -0.278 0.000 0.992 1206 V HN 0.637 nan 8.190 nan 0.000 0.426 1207 K N 5.278 125.399 120.400 -0.466 0.000 2.469 1207 K HA 0.103 4.423 4.320 0.000 0.000 0.274 1207 K C -1.722 174.824 176.600 -0.090 0.000 0.983 1207 K CA -0.959 55.202 56.287 -0.209 0.000 0.974 1207 K CB 0.479 32.975 32.500 -0.007 0.000 0.913 1207 K HN 0.314 nan 8.250 nan 0.000 0.493 1208 P HA -0.175 nan 4.420 nan 0.000 0.215 1208 P C 1.051 178.379 177.300 0.047 0.000 1.157 1208 P CA 1.342 64.497 63.100 0.093 0.000 0.868 1208 P CB 0.147 31.889 31.700 0.070 0.000 0.788 1209 T N -0.271 114.282 114.554 -0.003 0.000 2.680 1209 T HA -0.216 4.134 4.350 0.000 0.000 0.268 1209 T C 1.253 175.894 174.700 -0.098 0.000 1.033 1209 T CA 1.969 64.048 62.100 -0.035 0.000 1.152 1209 T CB -1.117 67.733 68.868 -0.031 0.000 0.859 1209 T HN 0.190 nan 8.240 nan 0.000 0.452 1210 D N -0.184 120.112 120.400 -0.173 0.000 2.144 1210 D HA -0.058 4.582 4.640 0.000 0.000 0.199 1210 D C 1.835 177.883 176.300 -0.420 0.000 0.984 1210 D CA 1.107 54.927 54.000 -0.300 0.000 0.834 1210 D CB -0.352 40.204 40.800 -0.407 0.000 0.955 1210 D HN 0.505 nan 8.370 nan 0.000 0.465 1211 Y N 0.663 120.758 120.300 -0.341 0.000 2.263 1211 Y HA -0.100 4.450 4.550 0.000 0.000 0.292 1211 Y C 2.541 178.073 175.900 -0.613 0.000 1.130 1211 Y CA 0.230 57.937 58.100 -0.655 0.000 1.179 1211 Y CB -0.583 37.434 38.460 -0.739 0.000 0.998 1211 Y HN -0.190 nan 8.280 nan 0.000 0.532 1212 V N 0.653 120.483 119.914 -0.141 0.000 2.282 1212 V HA -0.376 3.744 4.120 0.000 0.000 0.249 1212 V C 1.668 177.743 176.094 -0.032 0.000 1.057 1212 V CA 2.500 64.779 62.300 -0.036 0.000 1.032 1212 V CB -0.764 31.065 31.823 0.009 0.000 0.645 1212 V HN 0.506 nan 8.190 nan 0.000 0.447 1213 N N -0.148 118.509 118.700 -0.072 0.000 2.142 1213 N HA -0.222 4.518 4.740 0.000 0.000 0.186 1213 N C 1.827 177.317 175.510 -0.035 0.000 1.023 1213 N CA 1.406 54.429 53.050 -0.045 0.000 0.852 1213 N CB -0.208 38.241 38.487 -0.063 0.000 0.998 1213 N HN 0.452 nan 8.380 nan 0.000 0.424 1214 K N 0.830 121.166 120.400 -0.106 0.000 2.002 1214 K HA -0.110 4.210 4.320 0.000 0.000 0.209 1214 K C 1.445 178.134 176.600 0.147 0.000 1.048 1214 K CA 1.392 57.656 56.287 -0.037 0.000 0.930 1214 K CB -0.313 32.109 32.500 -0.130 0.000 0.714 1214 K HN -0.008 nan 8.250 nan 0.000 0.438 1215 F N 1.051 121.037 119.950 0.060 0.000 2.134 1215 F HA -0.002 4.525 4.527 0.000 0.000 0.299 1215 F C 2.502 178.324 175.800 0.037 0.000 1.097 1215 F CA 0.831 58.864 58.000 0.056 0.000 1.264 1215 F CB -1.451 37.592 39.000 0.071 0.000 1.001 1215 F HN 0.213 nan 8.300 nan 0.000 0.479 1216 A N -0.060 122.888 122.820 0.213 0.000 1.978 1216 A HA -0.200 4.120 4.320 0.000 0.000 0.220 1216 A C 2.005 179.642 177.584 0.088 0.000 1.170 1216 A CA 1.996 54.107 52.037 0.124 0.000 0.636 1216 A CB -0.813 18.235 19.000 0.081 0.000 0.810 1216 A HN 0.271 nan 8.150 nan 0.000 0.448 1217 D N -0.229 120.221 120.400 0.084 0.000 2.084 1217 D HA -0.116 4.524 4.640 0.000 0.000 0.194 1217 D C 1.885 178.222 176.300 0.063 0.000 0.990 1217 D CA 1.491 55.526 54.000 0.058 0.000 0.826 1217 D CB -0.422 40.406 40.800 0.047 0.000 0.971 1217 D HN 0.632 nan 8.370 nan 0.000 0.453 1218 E N -0.303 119.951 120.200 0.088 0.000 2.265 1218 E HA -0.053 4.297 4.350 0.000 0.000 0.196 1218 E C 1.714 178.343 176.600 0.048 0.000 0.996 1218 E CA 0.291 56.731 56.400 0.067 0.000 0.832 1218 E CB 0.084 29.833 29.700 0.082 0.000 0.756 1218 E HN 0.272 nan 8.360 nan 0.000 0.491 1219 L N -0.805 120.454 121.223 0.060 0.000 2.607 1219 L HA 0.191 4.531 4.340 0.000 0.000 0.228 1219 L C 1.247 178.138 176.870 0.034 0.000 1.123 1219 L CA 0.140 55.006 54.840 0.043 0.000 0.890 1219 L CB 0.284 42.376 42.059 0.056 0.000 1.103 1219 L HN 0.214 nan 8.230 nan 0.000 0.468 1220 G N 1.110 109.931 108.800 0.035 0.000 2.225 1220 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 1220 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 1220 G C 0.182 175.096 174.900 0.024 0.000 1.024 1220 G CA 0.068 45.183 45.100 0.026 0.000 0.784 1220 G HN 0.246 nan 8.290 nan 0.000 0.507 1221 L N 1.009 122.251 121.223 0.032 0.000 2.395 1221 L HA 0.518 4.858 4.340 0.000 0.000 0.269 1221 L C 1.520 178.404 176.870 0.023 0.000 1.133 1221 L CA -0.024 54.833 54.840 0.028 0.000 0.812 1221 L CB 1.232 43.314 42.059 0.038 0.000 1.125 1221 L HN 0.440 nan 8.230 nan 0.000 0.452 1222 S N 0.457 116.167 115.700 0.016 0.000 2.624 1222 S HA 0.035 4.505 4.470 0.000 0.000 0.263 1222 S C 0.819 175.427 174.600 0.013 0.000 1.287 1222 S CA -0.390 57.817 58.200 0.012 0.000 0.990 1222 S CB 1.019 64.223 63.200 0.008 0.000 0.950 1222 S HN 0.743 nan 8.310 nan 0.000 0.561 1223 E N 0.222 120.427 120.200 0.010 0.000 2.409 1223 E HA -0.092 4.259 4.350 0.000 0.000 0.198 1223 E C 1.832 178.438 176.600 0.009 0.000 1.024 1223 E CA 0.772 57.177 56.400 0.009 0.000 0.861 1223 E CB -0.063 29.640 29.700 0.005 0.000 0.788 1223 E HN 0.721 nan 8.360 nan 0.000 0.521 1224 K N -0.398 120.007 120.400 0.009 0.000 2.062 1224 K HA -0.079 4.241 4.320 0.000 0.000 0.205 1224 K C 1.877 178.484 176.600 0.011 0.000 1.051 1224 K CA 0.999 57.291 56.287 0.008 0.000 0.941 1224 K CB 0.189 32.692 32.500 0.005 0.000 0.719 1224 K HN 0.014 nan 8.250 nan 0.000 0.440 1225 V N 1.542 121.463 119.914 0.013 0.000 2.307 1225 V HA -0.235 3.885 4.120 0.000 0.000 0.245 1225 V C 2.235 178.345 176.094 0.026 0.000 1.045 1225 V CA 1.714 64.024 62.300 0.017 0.000 1.024 1225 V CB -0.481 31.353 31.823 0.018 0.000 0.651 1225 V HN 0.339 nan 8.190 nan 0.000 0.449 1226 R N -0.135 120.381 120.500 0.027 0.000 2.112 1226 R HA -0.257 4.083 4.340 0.000 0.000 0.242 1226 R C 2.499 178.814 176.300 0.025 0.000 1.137 1226 R CA 2.186 58.304 56.100 0.029 0.000 0.944 1226 R CB -0.552 29.760 30.300 0.020 0.000 0.857 1226 R HN 0.418 nan 8.270 nan 0.000 0.435 1227 R N 0.805 121.317 120.500 0.019 0.000 2.080 1227 R HA -0.203 4.137 4.340 0.000 0.000 0.236 1227 R C 2.391 178.705 176.300 0.023 0.000 1.137 1227 R CA 1.928 58.038 56.100 0.018 0.000 0.943 1227 R CB -0.153 30.154 30.300 0.013 0.000 0.846 1227 R HN -0.020 nan 8.270 nan 0.000 0.431 1228 R N 0.458 120.973 120.500 0.024 0.000 2.096 1228 R HA -0.027 4.313 4.340 0.000 0.000 0.235 1228 R C 1.885 178.209 176.300 0.040 0.000 1.127 1228 R CA 1.852 57.969 56.100 0.028 0.000 0.968 1228 R CB -0.636 29.677 30.300 0.022 0.000 0.861 1228 R HN 0.356 nan 8.270 nan 0.000 0.440 1229 A N 0.461 123.308 122.820 0.045 0.000 1.873 1229 A HA -0.057 4.263 4.320 0.000 0.000 0.215 1229 A C 2.293 179.913 177.584 0.060 0.000 1.186 1229 A CA 1.556 53.630 52.037 0.062 0.000 0.616 1229 A CB -0.584 18.458 19.000 0.071 0.000 0.823 1229 A HN 0.358 nan 8.150 nan 0.000 0.442 1230 I N -0.441 120.156 120.570 0.046 0.000 2.335 1230 I HA -0.281 3.889 4.170 0.000 0.000 0.251 1230 I C 2.525 178.668 176.117 0.043 0.000 1.129 1230 I CA 1.807 63.130 61.300 0.040 0.000 1.402 1230 I CB -0.223 37.791 38.000 0.024 0.000 1.069 1230 I HN 0.549 nan 8.210 nan 0.000 0.424 1231 E N 1.345 121.569 120.200 0.041 0.000 2.047 1231 E HA -0.204 4.147 4.350 0.000 0.000 0.191 1231 E C 2.324 178.957 176.600 0.054 0.000 0.987 1231 E CA 1.197 57.622 56.400 0.042 0.000 0.799 1231 E CB 0.020 29.741 29.700 0.035 0.000 0.752 1231 E HN 0.451 nan 8.360 nan 0.000 0.449 1232 I N 0.768 121.374 120.570 0.061 0.000 2.252 1232 I HA -0.277 3.893 4.170 0.000 0.000 0.245 1232 I C 2.306 178.475 176.117 0.086 0.000 1.102 1232 I CA 0.805 62.148 61.300 0.072 0.000 1.385 1232 I CB -0.148 37.900 38.000 0.080 0.000 1.064 1232 I HN 0.193 nan 8.210 nan 0.000 0.414 1233 L N 0.171 121.448 121.223 0.089 0.000 2.083 1233 L HA -0.228 4.112 4.340 0.000 0.000 0.209 1233 L C 2.089 179.032 176.870 0.121 0.000 1.083 1233 L CA 1.190 56.093 54.840 0.106 0.000 0.752 1233 L CB -0.646 41.468 42.059 0.092 0.000 0.899 1233 L HN 0.246 nan 8.230 nan 0.000 0.433 1234 D N -0.378 120.077 120.400 0.092 0.000 2.144 1234 D HA -0.195 4.445 4.640 0.000 0.000 0.200 1234 D C 2.097 178.480 176.300 0.139 0.000 0.978 1234 D CA 1.018 55.077 54.000 0.099 0.000 0.833 1234 D CB 0.073 40.908 40.800 0.058 0.000 0.961 1234 D HN 0.246 nan 8.370 nan 0.000 0.470 1235 E N 0.890 121.154 120.200 0.106 0.000 2.107 1235 E HA -0.019 4.331 4.350 0.000 0.000 0.191 1235 E C 1.847 178.508 176.600 0.102 0.000 0.982 1235 E CA 1.103 57.559 56.400 0.093 0.000 0.809 1235 E CB -0.219 29.521 29.700 0.066 0.000 0.756 1235 E HN 0.132 nan 8.360 nan 0.000 0.459 1236 A N -0.514 122.375 122.820 0.115 0.000 1.969 1236 A HA -0.143 4.177 4.320 0.000 0.000 0.218 1236 A C 2.134 179.792 177.584 0.122 0.000 1.169 1236 A CA 1.366 53.466 52.037 0.104 0.000 0.635 1236 A CB -0.851 18.214 19.000 0.108 0.000 0.810 1236 A HN 0.511 nan 8.150 nan 0.000 0.445 1237 Y N 0.819 121.146 120.300 0.045 0.000 2.220 1237 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 1237 Y C 2.173 178.092 175.900 0.031 0.000 1.129 1237 Y CA 2.104 60.230 58.100 0.044 0.000 1.161 1237 Y CB -0.114 38.379 38.460 0.055 0.000 0.997 1237 Y HN 0.250 nan 8.280 nan 0.000 0.522 1238 K N -0.121 120.372 120.400 0.156 0.000 2.097 1238 K HA -0.118 4.202 4.320 0.000 0.000 0.206 1238 K C 1.835 178.418 176.600 -0.028 0.000 1.049 1238 K CA 1.288 57.610 56.287 0.057 0.000 0.933 1238 K CB -0.152 32.405 32.500 0.095 0.000 0.717 1238 K HN 0.270 nan 8.250 nan 0.000 0.442 1239 R N -0.029 120.465 120.500 -0.011 0.000 2.313 1239 R HA 0.016 4.356 4.340 0.000 0.000 0.199 1239 R C 0.826 177.095 176.300 -0.052 0.000 0.958 1239 R CA 0.759 56.846 56.100 -0.022 0.000 1.047 1239 R CB 0.232 30.534 30.300 0.003 0.000 0.955 1239 R HN 0.446 nan 8.270 nan 0.000 0.481 1240 G N 1.486 110.224 108.800 -0.104 0.000 2.160 1240 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 1240 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 1240 G C 0.472 175.336 174.900 -0.061 0.000 1.022 1240 G CA 0.065 45.094 45.100 -0.117 0.000 0.741 1240 G HN 0.333 nan 8.290 nan 0.000 0.508 1241 L N 0.197 121.403 121.223 -0.028 0.000 2.640 1241 L HA 0.218 4.558 4.340 0.000 0.000 0.230 1241 L C 2.552 179.440 176.870 0.029 0.000 1.123 1241 L CA 1.020 55.864 54.840 0.006 0.000 0.900 1241 L CB -0.026 42.046 42.059 0.022 0.000 1.146 1241 L HN 0.384 nan 8.230 nan 0.000 0.484 1242 T N -4.536 110.038 114.554 0.034 0.000 3.010 1242 T HA 0.090 4.441 4.350 0.000 0.000 0.252 1242 T C 1.085 175.832 174.700 0.078 0.000 1.047 1242 T CA -0.064 62.088 62.100 0.087 0.000 1.140 1242 T CB -0.139 68.841 68.868 0.187 0.000 0.885 1242 T HN 0.083 nan 8.240 nan 0.000 0.464 1243 S N 1.249 116.975 115.700 0.043 0.000 2.558 1243 S HA 0.414 4.884 4.470 0.000 0.000 0.293 1243 S C 1.643 176.270 174.600 0.045 0.000 1.292 1243 S CA 0.559 58.788 58.200 0.047 0.000 1.063 1243 S CB 0.020 63.227 63.200 0.012 0.000 0.831 1243 S HN 1.067 nan 8.310 nan 0.000 0.499 1244 G N 2.467 111.301 108.800 0.057 0.000 2.284 1244 G HA2 -0.247 3.713 3.960 0.000 0.000 0.247 1244 G HA3 -0.247 3.713 3.960 0.000 0.000 0.247 1244 G C -0.069 174.860 174.900 0.048 0.000 1.012 1244 G CA 0.251 45.380 45.100 0.048 0.000 0.618 1244 G HN 0.570 nan 8.290 nan 0.000 0.521 1245 K N 1.173 121.604 120.400 0.053 0.000 2.118 1245 K HA 0.620 4.940 4.320 0.000 0.000 0.264 1245 K C 0.673 177.302 176.600 0.047 0.000 1.000 1245 K CA 0.279 56.595 56.287 0.047 0.000 0.929 1245 K CB 1.437 33.967 32.500 0.051 0.000 1.021 1245 K HN 0.312 nan 8.250 nan 0.000 0.463 1246 S N 2.912 118.632 115.700 0.032 0.000 2.515 1246 S HA 0.077 4.547 4.470 0.000 0.000 0.285 1246 S C -1.647 172.960 174.600 0.012 0.000 1.265 1246 S CA -1.020 57.191 58.200 0.018 0.000 1.079 1246 S CB 0.248 63.451 63.200 0.005 0.000 0.877 1246 S HN 0.326 nan 8.310 nan 0.000 0.493 1247 P HA -0.069 nan 4.420 nan 0.000 0.216 1247 P C 1.401 178.660 177.300 -0.069 0.000 1.150 1247 P CA 1.597 64.673 63.100 -0.040 0.000 0.837 1247 P CB -0.020 31.617 31.700 -0.105 0.000 0.786 1248 A N -0.369 122.397 122.820 -0.091 0.000 1.969 1248 A HA -0.044 4.276 4.320 0.000 0.000 0.218 1248 A C 2.450 180.077 177.584 0.072 0.000 1.169 1248 A CA 1.886 53.942 52.037 0.031 0.000 0.635 1248 A CB -1.789 17.237 19.000 0.043 0.000 0.810 1248 A HN 0.274 nan 8.150 nan 0.000 0.445 1249 G N -0.174 108.640 108.800 0.023 0.000 2.418 1249 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 1249 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 1249 G C 1.547 176.481 174.900 0.056 0.000 1.158 1249 G CA 1.041 46.155 45.100 0.023 0.000 0.771 1249 G HN 0.427 nan 8.290 nan 0.000 0.545 1250 L N 0.104 121.367 121.223 0.065 0.000 2.093 1250 L HA -0.041 4.299 4.340 0.000 0.000 0.208 1250 L C 2.994 179.932 176.870 0.114 0.000 1.085 1250 L CA 0.329 55.223 54.840 0.089 0.000 0.755 1250 L CB -0.257 41.854 42.059 0.087 0.000 0.904 1250 L HN 0.090 nan 8.230 nan 0.000 0.435 1251 V N -0.135 119.855 119.914 0.128 0.000 2.343 1251 V HA -0.290 3.830 4.120 0.000 0.000 0.247 1251 V C 2.710 178.934 176.094 0.216 0.000 1.051 1251 V CA 1.755 64.165 62.300 0.183 0.000 1.036 1251 V CB -0.853 31.111 31.823 0.235 0.000 0.654 1251 V HN 0.486 nan 8.190 nan 0.000 0.451 1252 A N 0.041 122.970 122.820 0.183 0.000 1.902 1252 A HA -0.133 4.187 4.320 0.000 0.000 0.217 1252 A C 2.396 180.049 177.584 0.114 0.000 1.181 1252 A CA 2.167 54.267 52.037 0.106 0.000 0.623 1252 A CB -0.759 18.237 19.000 -0.007 0.000 0.818 1252 A HN 0.575 nan 8.150 nan 0.000 0.443 1253 A N -0.535 122.355 122.820 0.117 0.000 1.968 1253 A HA 0.282 4.602 4.320 0.000 0.000 0.217 1253 A C 2.402 180.118 177.584 0.220 0.000 1.169 1253 A CA 1.740 53.877 52.037 0.167 0.000 0.638 1253 A CB -0.744 18.357 19.000 0.168 0.000 0.812 1253 A HN 0.984 nan 8.150 nan 0.000 0.446 1254 A N -0.469 122.455 122.820 0.174 0.000 1.970 1254 A HA 0.140 4.460 4.320 0.000 0.000 0.216 1254 A C 2.097 179.762 177.584 0.136 0.000 1.170 1254 A CA 1.073 53.201 52.037 0.152 0.000 0.645 1254 A CB -0.419 18.656 19.000 0.125 0.000 0.816 1254 A HN 0.441 nan 8.150 nan 0.000 0.447 1255 L N -2.022 119.290 121.223 0.149 0.000 2.072 1255 L HA -0.153 4.187 4.340 0.000 0.000 0.205 1255 L C 2.551 179.489 176.870 0.113 0.000 1.079 1255 L CA 1.603 56.519 54.840 0.126 0.000 0.752 1255 L CB -0.604 41.545 42.059 0.151 0.000 0.906 1255 L HN 0.586 nan 8.230 nan 0.000 0.436 1256 Y N 1.004 121.306 120.300 0.003 0.000 2.097 1256 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 1256 Y C 2.392 178.265 175.900 -0.045 0.000 1.152 1256 Y CA 1.653 59.717 58.100 -0.060 0.000 1.136 1256 Y CB -0.308 38.066 38.460 -0.144 0.000 0.975 1256 Y HN 0.003 nan 8.280 nan 0.000 0.498 1257 I N 0.168 120.738 120.570 0.001 0.000 2.163 1257 I HA -0.368 3.802 4.170 0.000 0.000 0.243 1257 I C 2.656 178.733 176.117 -0.067 0.000 1.085 1257 I CA 1.470 62.754 61.300 -0.026 0.000 1.347 1257 I CB -0.828 37.280 38.000 0.180 0.000 1.044 1257 I HN 0.363 nan 8.210 nan 0.000 0.408 1258 A N 0.547 123.361 122.820 -0.009 0.000 1.969 1258 A HA -0.202 4.118 4.320 0.000 0.000 0.218 1258 A C 2.480 180.037 177.584 -0.046 0.000 1.169 1258 A CA 1.963 53.994 52.037 -0.010 0.000 0.635 1258 A CB -0.733 18.281 19.000 0.023 0.000 0.810 1258 A HN 0.548 nan 8.150 nan 0.000 0.445 1259 S N 0.012 115.665 115.700 -0.078 0.000 2.402 1259 S HA -0.077 4.393 4.470 0.000 0.000 0.229 1259 S C 1.889 176.414 174.600 -0.125 0.000 1.021 1259 S CA 1.301 59.451 58.200 -0.084 0.000 0.974 1259 S CB -0.675 62.481 63.200 -0.074 0.000 0.800 1259 S HN 0.465 nan 8.310 nan 0.000 0.484 1260 L N 0.143 121.236 121.223 -0.216 0.000 1.988 1260 L HA -0.017 4.323 4.340 0.000 0.000 0.207 1260 L C 2.564 179.377 176.870 -0.095 0.000 1.071 1260 L CA 0.864 55.589 54.840 -0.191 0.000 0.744 1260 L CB -0.783 41.112 42.059 -0.274 0.000 0.893 1260 L HN 0.284 nan 8.230 nan 0.000 0.433 1261 L N -0.156 121.024 121.223 -0.073 0.000 2.189 1261 L HA -0.199 4.141 4.340 0.000 0.000 0.214 1261 L C 2.135 178.991 176.870 -0.024 0.000 1.097 1261 L CA 1.666 56.486 54.840 -0.032 0.000 0.764 1261 L CB -0.636 41.414 42.059 -0.014 0.000 0.900 1261 L HN 0.288 nan 8.230 nan 0.000 0.436 1262 E N -1.227 118.956 120.200 -0.028 0.000 2.501 1262 E HA 0.250 4.600 4.350 0.000 0.000 0.200 1262 E C 1.517 178.105 176.600 -0.020 0.000 1.016 1262 E CA 0.636 57.026 56.400 -0.017 0.000 0.921 1262 E CB 0.149 29.842 29.700 -0.011 0.000 1.034 1262 E HN 0.369 nan 8.360 nan 0.000 0.468 1263 G N 2.024 110.807 108.800 -0.029 0.000 2.189 1263 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 1263 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 1263 G C 0.496 175.381 174.900 -0.025 0.000 0.975 1263 G CA 0.487 45.571 45.100 -0.026 0.000 0.644 1263 G HN 0.371 nan 8.290 nan 0.000 0.537 1264 E N 0.348 120.531 120.200 -0.028 0.000 2.499 1264 E HA 0.165 4.515 4.350 0.000 0.000 0.207 1264 E C 0.874 177.456 176.600 -0.030 0.000 1.034 1264 E CA -0.402 55.986 56.400 -0.021 0.000 1.098 1264 E CB 0.330 30.023 29.700 -0.011 0.000 1.148 1264 E HN 0.548 nan 8.360 nan 0.000 0.447 1265 K N 2.075 122.446 120.400 -0.049 0.000 2.572 1265 K HA -0.152 4.168 4.320 0.000 0.000 0.273 1265 K C -0.264 176.321 176.600 -0.025 0.000 0.990 1265 K CA 0.786 57.033 56.287 -0.066 0.000 1.097 1265 K CB 0.469 32.930 32.500 -0.065 0.000 0.819 1265 K HN -0.005 nan 8.250 nan 0.000 0.482 1266 R N 1.674 122.169 120.500 -0.007 0.000 2.837 1266 R HA 0.252 4.592 4.340 0.000 0.000 0.271 1266 R C -0.643 175.734 176.300 0.127 0.000 0.993 1266 R CA -0.643 55.485 56.100 0.048 0.000 0.931 1266 R CB 1.850 32.183 30.300 0.055 0.000 1.206 1266 R HN 0.912 nan 8.270 nan 0.000 0.474 1267 T N -1.544 113.069 114.554 0.097 0.000 2.913 1267 T HA 0.143 4.493 4.350 0.000 0.000 0.287 1267 T C 1.206 175.918 174.700 0.020 0.000 1.008 1267 T CA -0.549 61.614 62.100 0.105 0.000 1.067 1267 T CB 1.186 70.069 68.868 0.025 0.000 0.996 1267 T HN 0.437 nan 8.240 nan 0.000 0.513 1268 Q N 0.365 120.056 119.800 -0.181 0.000 2.152 1268 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 1268 Q C 2.411 178.281 176.000 -0.216 0.000 0.985 1268 Q CA 1.522 57.060 55.803 -0.442 0.000 0.863 1268 Q CB -0.178 28.213 28.738 -0.579 0.000 0.904 1268 Q HN 0.696 nan 8.270 nan 0.000 0.422 1269 R N 1.083 121.502 120.500 -0.135 0.000 2.092 1269 R HA -0.149 4.191 4.340 0.000 0.000 0.231 1269 R C 1.667 177.917 176.300 -0.082 0.000 1.119 1269 R CA 1.347 57.389 56.100 -0.097 0.000 0.970 1269 R CB 0.090 30.349 30.300 -0.068 0.000 0.864 1269 R HN 0.336 nan 8.270 nan 0.000 0.440 1270 E N 0.115 120.280 120.200 -0.059 0.000 2.028 1270 E HA -0.165 4.185 4.350 0.000 0.000 0.191 1270 E C 2.021 178.580 176.600 -0.068 0.000 0.988 1270 E CA 1.752 58.125 56.400 -0.046 0.000 0.799 1270 E CB -0.064 29.628 29.700 -0.013 0.000 0.755 1270 E HN 0.335 nan 8.360 nan 0.000 0.447 1271 V N -0.483 119.396 119.914 -0.060 0.000 2.343 1271 V HA -0.180 3.940 4.120 0.000 0.000 0.247 1271 V C 2.320 178.320 176.094 -0.156 0.000 1.051 1271 V CA 1.686 63.938 62.300 -0.080 0.000 1.036 1271 V CB -1.064 30.748 31.823 -0.017 0.000 0.654 1271 V HN 0.220 nan 8.190 nan 0.000 0.451 1272 A N 0.264 122.998 122.820 -0.144 0.000 1.908 1272 A HA -0.267 4.053 4.320 0.000 0.000 0.218 1272 A C 2.354 179.838 177.584 -0.166 0.000 1.181 1272 A CA 2.109 54.054 52.037 -0.153 0.000 0.627 1272 A CB -0.729 18.194 19.000 -0.128 0.000 0.818 1272 A HN 0.705 nan 8.150 nan 0.000 0.445 1273 E N -0.072 120.045 120.200 -0.139 0.000 2.110 1273 E HA -0.150 4.200 4.350 0.000 0.000 0.193 1273 E C 1.977 178.475 176.600 -0.171 0.000 0.988 1273 E CA 1.786 58.110 56.400 -0.127 0.000 0.804 1273 E CB -0.156 29.490 29.700 -0.090 0.000 0.745 1273 E HN 0.577 nan 8.360 nan 0.000 0.458 1274 V N -1.778 118.003 119.914 -0.222 0.000 2.719 1274 V HA 0.132 4.252 4.120 0.000 0.000 0.252 1274 V C 2.002 177.709 176.094 -0.646 0.000 1.065 1274 V CA 1.349 63.466 62.300 -0.304 0.000 1.086 1274 V CB -0.036 31.650 31.823 -0.228 0.000 0.700 1274 V HN 0.262 nan 8.190 nan 0.000 0.467 1275 A N -0.517 121.842 122.820 -0.768 0.000 2.169 1275 A HA 0.230 4.550 4.320 0.000 0.000 0.212 1275 A C 1.284 178.634 177.584 -0.391 0.000 1.153 1275 A CA 0.278 51.698 52.037 -1.028 0.000 0.756 1275 A CB -0.282 18.311 19.000 -0.678 0.000 0.813 1275 A HN 0.535 nan 8.150 nan 0.000 0.471 1276 R N -1.709 118.632 120.500 -0.266 0.000 3.423 1276 R HA -0.142 4.199 4.340 0.000 0.000 0.271 1276 R C -0.145 176.090 176.300 -0.108 0.000 1.093 1276 R CA 1.016 57.029 56.100 -0.145 0.000 0.730 1276 R CB -3.171 27.069 30.300 -0.100 0.000 1.190 1276 R HN 1.115 nan 8.270 nan 0.000 0.437 1277 V N -4.162 115.684 119.914 -0.113 0.000 3.156 1277 V HA 0.855 4.975 4.120 0.000 0.000 0.311 1277 V C 0.904 176.949 176.094 -0.081 0.000 1.208 1277 V CA -0.288 61.964 62.300 -0.081 0.000 1.063 1277 V CB 2.225 34.008 31.823 -0.068 0.000 1.098 1277 V HN 0.305 nan 8.190 nan 0.000 0.452 1278 T N -2.123 112.393 114.554 -0.064 0.000 2.874 1278 T HA 0.450 4.800 4.350 0.000 0.000 0.281 1278 T C 0.721 175.377 174.700 -0.074 0.000 0.994 1278 T CA 0.233 62.294 62.100 -0.064 0.000 1.015 1278 T CB 1.284 70.123 68.868 -0.048 0.000 1.028 1278 T HN 0.814 nan 8.240 nan 0.000 0.523 1279 E N 0.165 120.318 120.200 -0.080 0.000 2.150 1279 E HA -0.077 4.273 4.350 0.000 0.000 0.193 1279 E C 2.154 178.704 176.600 -0.085 0.000 0.985 1279 E CA 0.677 57.015 56.400 -0.102 0.000 0.814 1279 E CB -0.262 29.378 29.700 -0.100 0.000 0.752 1279 E HN 0.476 nan 8.360 nan 0.000 0.466 1280 V N 1.322 121.202 119.914 -0.056 0.000 2.407 1280 V HA -0.246 3.874 4.120 0.000 0.000 0.248 1280 V C 2.286 178.364 176.094 -0.028 0.000 1.055 1280 V CA 2.097 64.375 62.300 -0.036 0.000 1.049 1280 V CB -0.675 31.133 31.823 -0.025 0.000 0.662 1280 V HN 0.325 nan 8.190 nan 0.000 0.455 1281 T N -0.024 114.511 114.554 -0.032 0.000 2.746 1281 T HA -0.151 4.199 4.350 0.000 0.000 0.267 1281 T C 1.971 176.662 174.700 -0.015 0.000 1.039 1281 T CA 1.615 63.703 62.100 -0.019 0.000 1.142 1281 T CB -0.205 68.650 68.868 -0.022 0.000 0.866 1281 T HN 0.288 nan 8.240 nan 0.000 0.444 1282 V N 1.365 121.250 119.914 -0.048 0.000 2.332 1282 V HA -0.195 3.925 4.120 0.000 0.000 0.248 1282 V C 2.585 178.662 176.094 -0.027 0.000 1.055 1282 V CA 1.870 64.133 62.300 -0.062 0.000 1.038 1282 V CB -0.593 31.132 31.823 -0.163 0.000 0.651 1282 V HN 0.325 nan 8.190 nan 0.000 0.450 1283 R N 0.401 120.875 120.500 -0.044 0.000 2.073 1283 R HA -0.165 4.175 4.340 0.000 0.000 0.234 1283 R C 2.277 178.636 176.300 0.099 0.000 1.134 1283 R CA 1.944 58.067 56.100 0.038 0.000 0.952 1283 R CB -0.315 29.986 30.300 0.001 0.000 0.850 1283 R HN 0.536 nan 8.270 nan 0.000 0.433 1284 N N 0.251 118.980 118.700 0.048 0.000 2.104 1284 N HA -0.156 4.584 4.740 0.000 0.000 0.190 1284 N C 1.664 177.209 175.510 0.059 0.000 1.024 1284 N CA 1.133 54.209 53.050 0.042 0.000 0.853 1284 N CB -0.216 38.285 38.487 0.023 0.000 1.008 1284 N HN 0.147 nan 8.380 nan 0.000 0.424 1285 R N 0.239 120.784 120.500 0.075 0.000 2.092 1285 R HA -0.054 4.286 4.340 0.000 0.000 0.231 1285 R C 2.002 178.391 176.300 0.147 0.000 1.119 1285 R CA 0.478 56.633 56.100 0.092 0.000 0.970 1285 R CB -1.212 29.141 30.300 0.088 0.000 0.864 1285 R HN 0.411 nan 8.270 nan 0.000 0.440 1286 Y N 2.187 122.508 120.300 0.035 0.000 2.070 1286 Y HA -0.254 4.296 4.550 0.000 0.000 0.280 1286 Y C 2.351 178.292 175.900 0.068 0.000 1.148 1286 Y CA 1.774 59.920 58.100 0.078 0.000 1.125 1286 Y CB -0.433 38.071 38.460 0.073 0.000 0.975 1286 Y HN -0.066 nan 8.280 nan 0.000 0.492 1287 K N 0.331 120.653 120.400 -0.129 0.000 2.020 1287 K HA -0.320 4.000 4.320 0.000 0.000 0.212 1287 K C 2.289 178.802 176.600 -0.146 0.000 1.050 1287 K CA 2.188 58.324 56.287 -0.252 0.000 0.929 1287 K CB -0.459 31.984 32.500 -0.096 0.000 0.714 1287 K HN 0.597 nan 8.250 nan 0.000 0.443 1288 E N 0.475 120.645 120.200 -0.049 0.000 2.058 1288 E HA -0.216 4.134 4.350 0.000 0.000 0.194 1288 E C 2.203 178.793 176.600 -0.018 0.000 0.997 1288 E CA 1.389 57.776 56.400 -0.022 0.000 0.801 1288 E CB -0.076 29.628 29.700 0.008 0.000 0.746 1288 E HN 0.336 nan 8.360 nan 0.000 0.450 1289 L N 0.109 121.336 121.223 0.006 0.000 2.046 1289 L HA -0.184 4.156 4.340 0.000 0.000 0.208 1289 L C 2.569 179.435 176.870 -0.007 0.000 1.077 1289 L CA 0.753 55.610 54.840 0.028 0.000 0.747 1289 L CB -0.380 41.731 42.059 0.087 0.000 0.896 1289 L HN 0.117 nan 8.230 nan 0.000 0.432 1290 V N 0.717 120.587 119.914 -0.074 0.000 2.261 1290 V HA -0.289 3.831 4.120 0.000 0.000 0.246 1290 V C 2.487 178.537 176.094 -0.074 0.000 1.047 1290 V CA 2.330 64.568 62.300 -0.103 0.000 1.015 1290 V CB -0.686 30.972 31.823 -0.275 0.000 0.642 1290 V HN 0.635 nan 8.190 nan 0.000 0.446 1291 E N 0.120 120.269 120.200 -0.085 0.000 2.152 1291 E HA -0.189 4.162 4.350 0.000 0.000 0.192 1291 E C 2.023 178.605 176.600 -0.029 0.000 0.983 1291 E CA 0.922 57.290 56.400 -0.053 0.000 0.818 1291 E CB -0.258 29.409 29.700 -0.055 0.000 0.758 1291 E HN 0.528 nan 8.360 nan 0.000 0.467 1292 K N 0.544 120.931 120.400 -0.021 0.000 2.228 1292 K HA 0.098 4.418 4.320 0.000 0.000 0.202 1292 K C 1.704 178.304 176.600 -0.000 0.000 1.051 1292 K CA 0.587 56.869 56.287 -0.008 0.000 0.960 1292 K CB 0.204 32.702 32.500 -0.003 0.000 0.743 1292 K HN 0.176 nan 8.250 nan 0.000 0.458 1293 L N 0.621 121.845 121.223 0.003 0.000 2.667 1293 L HA 0.142 4.482 4.340 0.000 0.000 0.232 1293 L C 0.034 176.908 176.870 0.008 0.000 1.138 1293 L CA -0.248 54.600 54.840 0.012 0.000 0.921 1293 L CB -0.092 41.982 42.059 0.025 0.000 1.180 1293 L HN 0.112 nan 8.230 nan 0.000 0.487 1294 K N 2.290 122.689 120.400 -0.002 0.000 4.405 1294 K HA -0.186 4.134 4.320 0.000 0.000 0.287 1294 K C -0.671 175.930 176.600 0.002 0.000 0.905 1294 K CA 0.242 56.527 56.287 -0.004 0.000 0.867 1294 K CB -0.870 31.630 32.500 -0.001 0.000 1.652 1294 K HN 0.322 nan 8.250 nan 0.000 0.435 1295 I N 3.140 123.710 120.570 -0.001 0.000 2.412 1295 I HA 0.232 4.402 4.170 0.000 0.000 0.296 1295 I C 0.241 176.363 176.117 0.008 0.000 0.987 1295 I CA -0.782 60.525 61.300 0.011 0.000 1.180 1295 I CB 1.621 39.636 38.000 0.026 0.000 1.340 1295 I HN 0.189 nan 8.210 nan 0.000 0.455 1296 K N 5.004 125.413 120.400 0.014 0.000 2.159 1296 K HA 0.672 4.992 4.320 0.000 0.000 0.266 1296 K C -1.174 175.439 176.600 0.023 0.000 0.975 1296 K CA -0.643 55.653 56.287 0.014 0.000 0.865 1296 K CB 2.370 34.876 32.500 0.010 0.000 1.087 1296 K HN 0.267 nan 8.250 nan 0.000 0.446 1297 V N 4.428 124.361 119.914 0.031 0.000 2.588 1297 V HA 0.147 4.267 4.120 0.000 0.000 0.304 1297 V C -1.557 174.553 176.094 0.027 0.000 1.042 1297 V CA -1.469 60.854 62.300 0.037 0.000 0.877 1297 V CB 1.569 33.443 31.823 0.085 0.000 0.996 1297 V HN 0.746 nan 8.190 nan 0.000 0.425 1298 P HA -0.065 nan 4.420 nan 0.000 0.202 1298 P C 0.167 177.478 177.300 0.017 0.000 1.121 1298 P CA 1.475 64.579 63.100 0.007 0.000 0.939 1298 P CB 0.206 31.902 31.700 -0.007 0.000 0.761 1299 I N -3.815 116.764 120.570 0.014 0.000 4.020 1299 I HA 0.630 4.800 4.170 0.000 0.000 0.256 1299 I C -0.161 175.977 176.117 0.036 0.000 1.058 1299 I CA -0.982 60.336 61.300 0.029 0.000 1.397 1299 I CB 0.148 38.160 38.000 0.020 0.000 1.298 1299 I HN 0.010 nan 8.210 nan 0.000 0.416 1300 A N 0.000 122.846 122.820 0.043 0.000 2.254 1300 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1300 A CA 0.000 52.074 52.037 0.061 0.000 0.836 1300 A CB 0.000 19.083 19.000 0.138 0.000 0.831 1300 A HN 0.000 nan 8.150 nan 0.000 0.486