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 2rf5_1_A DATA FIRST_RESID 1104 DATA SEQUENCE QGTILLDLAP EDKEYQSVEE EMQSTIREHR DGGNAGGIFN RYNVIRIQKV DATA SEQUENCE VNKKLRERFC HRQKEVSEEN HNHHNERMLF HGSPFINAII HKGFDERHAY DATA SEQUENCE IGGMFGAGIY FAENSSKSNQ YVYGIGGGTG CPTHKDRSCY ICHRQMLFCR DATA SEQUENCE VTLGKSFLQF STIKMAHAPP GHHSVIGRPX XXXLAYAEYV IYRGEQAYPE DATA SEQUENCE YLITYQIMKP E 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 1104 Q HA 0.000 nan 4.340 nan 0.000 0.214 1104 Q C 0.000 176.024 176.000 0.039 0.000 1.003 1104 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 1104 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 1105 G N -0.630 108.198 108.800 0.047 0.000 2.938 1105 G HA2 0.581 4.519 3.960 -0.037 0.000 0.258 1105 G HA3 0.581 4.519 3.960 -0.037 0.000 0.258 1105 G C -0.823 174.120 174.900 0.072 0.000 1.356 1105 G CA -0.185 44.959 45.100 0.074 0.000 1.052 1105 G HN 0.015 nan 8.290 nan 0.000 0.550 1106 T N 0.701 115.314 114.554 0.098 0.000 2.817 1106 T HA 0.446 4.774 4.350 -0.037 0.000 0.293 1106 T C -0.004 174.718 174.700 0.038 0.000 0.964 1106 T CA 0.225 62.346 62.100 0.036 0.000 1.085 1106 T CB 0.835 69.658 68.868 -0.075 0.000 0.921 1106 T HN 0.221 nan 8.240 nan 0.000 0.502 1107 I N 3.655 124.239 120.570 0.023 0.000 2.336 1107 I HA 0.322 4.470 4.170 -0.037 0.000 0.292 1107 I C -0.223 175.902 176.117 0.013 0.000 0.991 1107 I CA -0.675 60.640 61.300 0.025 0.000 1.227 1107 I CB 1.111 39.127 38.000 0.027 0.000 1.366 1107 I HN 0.344 nan 8.210 nan 0.000 0.466 1108 L N 7.499 128.732 121.223 0.017 0.000 2.257 1108 L HA 0.444 4.761 4.340 -0.037 0.000 0.290 1108 L C -0.577 176.317 176.870 0.040 0.000 1.044 1108 L CA -0.449 54.403 54.840 0.020 0.000 0.810 1108 L CB 0.666 42.736 42.059 0.018 0.000 1.193 1108 L HN 0.412 nan 8.230 nan 0.000 0.425 1109 L N 3.479 124.732 121.223 0.050 0.000 2.272 1109 L HA 0.326 4.644 4.340 -0.037 0.000 0.289 1109 L C -0.458 176.465 176.870 0.088 0.000 1.032 1109 L CA -0.669 54.209 54.840 0.063 0.000 0.810 1109 L CB 1.414 43.509 42.059 0.059 0.000 1.205 1109 L HN 0.521 nan 8.230 nan 0.000 0.422 1110 D N 3.859 124.311 120.400 0.086 0.000 2.348 1110 D HA 0.339 4.957 4.640 -0.037 0.000 0.253 1110 D C -0.263 176.113 176.300 0.127 0.000 1.161 1110 D CA -0.022 54.044 54.000 0.109 0.000 0.876 1110 D CB 0.981 41.835 40.800 0.091 0.000 1.160 1110 D HN 0.257 nan 8.370 nan 0.000 0.459 1111 L N 1.887 123.221 121.223 0.185 0.000 2.349 1111 L HA 0.461 4.779 4.340 -0.037 0.000 0.275 1111 L C 0.556 177.531 176.870 0.175 0.000 1.115 1111 L CA -0.969 53.998 54.840 0.212 0.000 0.820 1111 L CB 0.913 43.152 42.059 0.300 0.000 1.135 1111 L HN 0.401 nan 8.230 nan 0.000 0.445 1112 A N 5.086 127.939 122.820 0.055 0.000 2.362 1112 A HA 0.390 4.688 4.320 -0.037 0.000 0.276 1112 A C -1.370 176.034 177.584 -0.301 0.000 1.153 1112 A CA -1.350 50.636 52.037 -0.085 0.000 0.813 1112 A CB 0.101 19.070 19.000 -0.052 0.000 1.081 1112 A HN 0.620 nan 8.150 nan 0.000 0.507 1113 P HA -0.218 nan 4.420 nan 0.000 0.219 1113 P C 0.736 177.748 177.300 -0.480 0.000 1.144 1113 P CA 1.407 63.804 63.100 -1.172 0.000 0.806 1113 P CB 0.203 31.422 31.700 -0.802 0.000 0.771 1114 E N -0.376 119.675 120.200 -0.249 0.000 2.489 1114 E HA -0.011 4.317 4.350 -0.037 0.000 0.193 1114 E C 0.299 176.868 176.600 -0.051 0.000 1.057 1114 E CA 0.039 56.371 56.400 -0.113 0.000 0.866 1114 E CB -0.619 29.034 29.700 -0.078 0.000 0.916 1114 E HN 0.217 nan 8.360 nan 0.000 0.500 1115 D N 1.727 122.105 120.400 -0.037 0.000 2.302 1115 D HA 0.047 4.665 4.640 -0.037 0.000 0.248 1115 D C 0.962 177.302 176.300 0.067 0.000 1.094 1115 D CA -0.229 53.789 54.000 0.029 0.000 0.897 1115 D CB 1.536 42.371 40.800 0.059 0.000 1.200 1115 D HN -0.189 nan 8.370 nan 0.000 0.429 1116 K N 2.079 122.514 120.400 0.059 0.000 2.113 1116 K HA -0.228 4.070 4.320 -0.037 0.000 0.208 1116 K C 1.587 178.234 176.600 0.077 0.000 1.047 1116 K CA 1.569 57.893 56.287 0.063 0.000 0.928 1116 K CB 0.080 32.609 32.500 0.049 0.000 0.716 1116 K HN 0.603 nan 8.250 nan 0.000 0.446 1117 E N -0.779 119.474 120.200 0.088 0.000 2.047 1117 E HA -0.234 4.094 4.350 -0.037 0.000 0.191 1117 E C 1.877 178.498 176.600 0.034 0.000 0.987 1117 E CA 1.222 57.666 56.400 0.074 0.000 0.799 1117 E CB -0.202 29.568 29.700 0.118 0.000 0.752 1117 E HN 0.447 nan 8.360 nan 0.000 0.449 1118 Y N 1.256 121.529 120.300 -0.044 0.000 2.128 1118 Y HA -0.290 4.237 4.550 -0.037 0.000 0.284 1118 Y C 2.341 178.200 175.900 -0.069 0.000 1.154 1118 Y CA 2.136 60.197 58.100 -0.065 0.000 1.149 1118 Y CB 0.022 38.468 38.460 -0.022 0.000 0.976 1118 Y HN 0.098 nan 8.280 nan 0.000 0.505 1119 Q N -0.787 119.187 119.800 0.289 0.000 2.084 1119 Q HA -0.221 4.097 4.340 -0.037 0.000 0.202 1119 Q C 2.587 178.615 176.000 0.046 0.000 0.978 1119 Q CA 1.717 57.629 55.803 0.182 0.000 0.844 1119 Q CB -0.331 28.482 28.738 0.124 0.000 0.898 1119 Q HN 0.405 nan 8.270 nan 0.000 0.426 1120 S N -0.248 115.464 115.700 0.020 0.000 2.359 1120 S HA -0.152 4.296 4.470 -0.037 0.000 0.224 1120 S C 1.977 176.529 174.600 -0.081 0.000 1.035 1120 S CA 1.296 59.492 58.200 -0.007 0.000 1.018 1120 S CB -0.200 63.012 63.200 0.020 0.000 0.876 1120 S HN 0.224 nan 8.310 nan 0.000 0.448 1121 V N 1.638 121.436 119.914 -0.193 0.000 2.295 1121 V HA -0.153 3.945 4.120 -0.037 0.000 0.246 1121 V C 2.516 178.418 176.094 -0.321 0.000 1.049 1121 V CA 2.311 64.407 62.300 -0.341 0.000 1.024 1121 V CB -0.853 30.646 31.823 -0.540 0.000 0.648 1121 V HN 0.617 nan 8.190 nan 0.000 0.447 1122 E N 0.224 120.256 120.200 -0.280 0.000 2.085 1122 E HA -0.304 4.023 4.350 -0.037 0.000 0.194 1122 E C 2.264 178.802 176.600 -0.105 0.000 0.994 1122 E CA 1.754 58.036 56.400 -0.196 0.000 0.801 1122 E CB -0.184 29.441 29.700 -0.126 0.000 0.743 1122 E HN 0.709 nan 8.360 nan 0.000 0.453 1123 E N -0.026 120.135 120.200 -0.066 0.000 2.070 1123 E HA -0.256 4.072 4.350 -0.037 0.000 0.197 1123 E C 1.928 178.505 176.600 -0.037 0.000 1.004 1123 E CA 1.465 57.848 56.400 -0.028 0.000 0.805 1123 E CB 0.052 29.751 29.700 -0.002 0.000 0.744 1123 E HN 0.257 nan 8.360 nan 0.000 0.451 1124 E N 0.364 120.522 120.200 -0.071 0.000 2.110 1124 E HA -0.211 4.117 4.350 -0.037 0.000 0.193 1124 E C 1.990 178.575 176.600 -0.025 0.000 0.988 1124 E CA 1.021 57.399 56.400 -0.036 0.000 0.804 1124 E CB -0.370 29.214 29.700 -0.194 0.000 0.745 1124 E HN 0.450 nan 8.360 nan 0.000 0.458 1125 M N 0.442 119.964 119.600 -0.130 0.000 2.077 1125 M HA -0.182 4.276 4.480 -0.037 0.000 0.261 1125 M C 2.048 178.289 176.300 -0.099 0.000 1.070 1125 M CA 1.412 56.521 55.300 -0.320 0.000 1.125 1125 M CB 0.054 32.434 32.600 -0.366 0.000 1.339 1125 M HN -0.050 nan 8.290 nan 0.000 0.409 1126 Q N -0.108 119.688 119.800 -0.007 0.000 2.079 1126 Q HA -0.124 4.194 4.340 -0.037 0.000 0.200 1126 Q C 2.078 178.064 176.000 -0.023 0.000 0.974 1126 Q CA 2.042 57.865 55.803 0.033 0.000 0.840 1126 Q CB -0.622 28.129 28.738 0.021 0.000 0.898 1126 Q HN 0.691 nan 8.270 nan 0.000 0.430 1127 S N 0.044 115.730 115.700 -0.024 0.000 2.562 1127 S HA -0.032 4.416 4.470 -0.037 0.000 0.221 1127 S C 1.656 176.242 174.600 -0.023 0.000 0.975 1127 S CA 0.979 59.167 58.200 -0.019 0.000 0.918 1127 S CB -0.241 62.959 63.200 0.001 0.000 0.772 1127 S HN 0.406 nan 8.310 nan 0.000 0.531 1128 T N -0.500 114.032 114.554 -0.037 0.000 3.105 1128 T HA 0.437 4.765 4.350 -0.037 0.000 0.253 1128 T C 0.430 175.072 174.700 -0.098 0.000 1.047 1128 T CA -0.537 61.540 62.100 -0.038 0.000 0.944 1128 T CB -0.658 68.220 68.868 0.017 0.000 1.016 1128 T HN 0.362 nan 8.240 nan 0.000 0.544 1129 I N 2.932 123.442 120.570 -0.100 0.000 2.618 1129 I HA 0.242 4.390 4.170 -0.037 0.000 0.284 1129 I C 0.532 176.517 176.117 -0.220 0.000 1.146 1129 I CA -0.048 61.171 61.300 -0.135 0.000 1.425 1129 I CB 0.331 38.233 38.000 -0.163 0.000 1.383 1129 I HN 0.076 nan 8.210 nan 0.000 0.562 1130 R N 4.715 124.996 120.500 -0.365 0.000 2.855 1130 R HA 0.383 4.701 4.340 -0.037 0.000 0.266 1130 R C -0.828 175.138 176.300 -0.557 0.000 1.034 1130 R CA -1.071 54.773 56.100 -0.427 0.000 0.944 1130 R CB 1.194 31.173 30.300 -0.535 0.000 1.219 1130 R HN 0.538 nan 8.270 nan 0.000 0.474 1131 E N 1.507 121.511 120.200 -0.326 0.000 2.373 1131 E HA 0.042 4.370 4.350 -0.037 0.000 0.267 1131 E C -0.665 175.765 176.600 -0.283 0.000 1.032 1131 E CA -0.000 56.247 56.400 -0.254 0.000 0.889 1131 E CB 0.519 30.157 29.700 -0.103 0.000 0.984 1131 E HN 0.276 nan 8.360 nan 0.000 0.425 1132 H N 3.527 122.610 119.070 0.022 0.000 2.492 1132 H HA 0.206 4.740 4.556 -0.037 0.000 0.345 1132 H C 0.728 176.095 175.328 0.065 0.000 1.136 1132 H CA -0.516 55.593 56.048 0.100 0.000 1.202 1132 H CB 1.504 31.299 29.762 0.055 0.000 1.524 1132 H HN 0.597 nan 8.280 nan 0.000 0.506 1133 R N 0.660 121.280 120.500 0.199 0.000 2.170 1133 R HA -0.150 4.168 4.340 -0.037 0.000 0.242 1133 R C 0.882 177.231 176.300 0.082 0.000 1.145 1133 R CA 1.029 57.191 56.100 0.104 0.000 0.984 1133 R CB 0.072 30.422 30.300 0.084 0.000 0.869 1133 R HN 0.556 nan 8.270 nan 0.000 0.455 1134 D N -0.041 120.419 120.400 0.099 0.000 2.220 1134 D HA -0.150 4.468 4.640 -0.037 0.000 0.198 1134 D C 1.383 177.712 176.300 0.047 0.000 1.001 1134 D CA 1.852 55.888 54.000 0.060 0.000 0.875 1134 D CB -0.347 40.483 40.800 0.050 0.000 0.921 1134 D HN 0.505 nan 8.370 nan 0.000 0.454 1135 G N -1.316 107.516 108.800 0.053 0.000 2.155 1135 G HA2 -0.210 3.728 3.960 -0.037 0.000 0.257 1135 G HA3 -0.210 3.728 3.960 -0.037 0.000 0.257 1135 G C 1.022 175.941 174.900 0.032 0.000 0.983 1135 G CA 0.716 45.836 45.100 0.032 0.000 0.676 1135 G HN 1.061 nan 8.290 nan 0.000 0.528 1136 G N -0.840 107.987 108.800 0.045 0.000 2.159 1136 G HA2 -0.251 3.687 3.960 -0.037 0.000 0.227 1136 G HA3 -0.251 3.687 3.960 -0.037 0.000 0.227 1136 G C 0.840 175.769 174.900 0.050 0.000 0.986 1136 G CA 1.064 46.194 45.100 0.050 0.000 0.651 1136 G HN 1.388 nan 8.290 nan 0.000 0.523 1137 N N 1.034 119.750 118.700 0.028 0.000 2.069 1137 N HA 0.095 4.813 4.740 -0.037 0.000 0.191 1137 N C 2.521 178.029 175.510 -0.003 0.000 1.031 1137 N CA 3.002 56.059 53.050 0.013 0.000 0.852 1137 N CB -0.427 38.063 38.487 0.006 0.000 1.018 1137 N HN 0.860 nan 8.380 nan 0.000 0.423 1138 A N -1.096 121.704 122.820 -0.033 0.000 1.897 1138 A HA 0.185 4.483 4.320 -0.037 0.000 0.215 1138 A C 2.086 179.647 177.584 -0.037 0.000 1.181 1138 A CA 1.512 53.505 52.037 -0.074 0.000 0.620 1138 A CB -0.861 18.028 19.000 -0.186 0.000 0.821 1138 A HN 0.443 nan 8.150 nan 0.000 0.443 1139 G N -2.167 106.636 108.800 0.005 0.000 3.044 1139 G HA2 0.482 4.420 3.960 -0.037 0.000 0.223 1139 G HA3 0.482 4.420 3.960 -0.037 0.000 0.223 1139 G C 0.744 175.775 174.900 0.218 0.000 1.123 1139 G CA 0.603 45.762 45.100 0.099 0.000 0.765 1139 G HN 1.663 nan 8.290 nan 0.000 0.546 1140 G N -0.368 108.547 108.800 0.192 0.000 2.612 1140 G HA2 -0.089 3.849 3.960 -0.037 0.000 0.686 1140 G HA3 -0.089 3.849 3.960 -0.037 0.000 0.686 1140 G C -0.751 174.376 174.900 0.379 0.000 1.274 1140 G CA -0.689 44.539 45.100 0.214 0.000 0.849 1140 G HN 0.455 nan 8.290 nan 0.000 0.595 1141 I N 1.323 122.099 120.570 0.344 0.000 2.321 1141 I HA 0.733 4.881 4.170 -0.037 0.000 0.291 1141 I C 0.275 176.675 176.117 0.471 0.000 0.998 1141 I CA -0.435 61.027 61.300 0.271 0.000 1.227 1141 I CB 0.683 38.805 38.000 0.203 0.000 1.368 1141 I HN 0.760 nan 8.210 nan 0.000 0.466 1142 F N 3.753 123.768 119.950 0.108 0.000 2.793 1142 F HA 0.344 4.849 4.527 -0.037 0.000 0.316 1142 F C -0.877 174.897 175.800 -0.044 0.000 1.147 1142 F CA -1.192 56.845 58.000 0.061 0.000 0.930 1142 F CB 0.794 39.849 39.000 0.091 0.000 1.277 1142 F HN 0.407 nan 8.300 nan 0.000 0.443 1143 N N -0.318 118.382 118.700 0.000 0.000 2.143 1143 N HA 0.333 5.051 4.740 -0.037 0.000 0.229 1143 N C -0.597 174.876 175.510 -0.062 0.000 1.294 1143 N CA -0.505 52.461 53.050 -0.140 0.000 0.883 1143 N CB 0.941 39.347 38.487 -0.136 0.000 1.148 1143 N HN 0.682 nan 8.380 nan 0.000 0.511 1144 R N -0.291 120.233 120.500 0.040 0.000 2.707 1144 R HA 0.365 4.682 4.340 -0.037 0.000 0.272 1144 R C -1.637 174.579 176.300 -0.139 0.000 1.011 1144 R CA -0.590 55.461 56.100 -0.081 0.000 0.893 1144 R CB 1.410 31.701 30.300 -0.015 0.000 1.233 1144 R HN -0.003 nan 8.270 nan 0.000 0.464 1145 Y N 0.438 120.774 120.300 0.060 0.000 2.419 1145 Y HA 0.307 4.835 4.550 -0.037 0.000 0.328 1145 Y C 0.438 176.358 175.900 0.033 0.000 1.162 1145 Y CA -0.880 57.227 58.100 0.011 0.000 1.174 1145 Y CB 0.962 39.365 38.460 -0.094 0.000 1.228 1145 Y HN 0.458 nan 8.280 nan 0.000 0.473 1146 N N 0.891 119.732 118.700 0.234 0.000 2.485 1146 N HA 0.302 5.020 4.740 -0.037 0.000 0.243 1146 N C -1.698 173.891 175.510 0.131 0.000 0.987 1146 N CA -0.252 52.881 53.050 0.139 0.000 0.940 1146 N CB 0.702 39.240 38.487 0.084 0.000 1.122 1146 N HN 0.390 nan 8.380 nan 0.000 0.509 1147 V N 5.834 125.812 119.914 0.108 0.000 2.427 1147 V HA 0.163 4.261 4.120 -0.037 0.000 0.268 1147 V C 1.473 177.605 176.094 0.064 0.000 1.046 1147 V CA -0.104 62.239 62.300 0.070 0.000 0.970 1147 V CB 0.581 32.413 31.823 0.015 0.000 1.001 1147 V HN 0.701 nan 8.190 nan 0.000 0.476 1148 I N 3.778 124.353 120.570 0.008 0.000 2.494 1148 I HA 0.202 4.349 4.170 -0.037 0.000 0.250 1148 I C 1.190 177.345 176.117 0.064 0.000 1.112 1148 I CA 0.781 62.066 61.300 -0.026 0.000 1.438 1148 I CB 0.186 38.053 38.000 -0.221 0.000 1.111 1148 I HN 0.510 nan 8.210 nan 0.000 0.431 1149 R N 0.349 120.891 120.500 0.071 0.000 2.594 1149 R HA 0.597 4.914 4.340 -0.037 0.000 0.265 1149 R C -1.876 174.461 176.300 0.062 0.000 1.070 1149 R CA -0.558 55.612 56.100 0.118 0.000 0.909 1149 R CB 2.014 32.366 30.300 0.086 0.000 1.243 1149 R HN -0.049 nan 8.270 nan 0.000 0.455 1150 I N 2.852 123.471 120.570 0.082 0.000 2.466 1150 I HA 0.355 4.503 4.170 -0.037 0.000 0.289 1150 I C -0.768 175.418 176.117 0.115 0.000 1.026 1150 I CA -0.718 60.575 61.300 -0.011 0.000 1.078 1150 I CB 2.299 40.111 38.000 -0.314 0.000 1.249 1150 I HN 0.447 nan 8.210 nan 0.000 0.429 1151 Q N 4.792 124.673 119.800 0.134 0.000 2.356 1151 Q HA 0.449 4.767 4.340 -0.037 0.000 0.270 1151 Q C -1.004 175.106 176.000 0.184 0.000 1.058 1151 Q CA -0.973 54.917 55.803 0.144 0.000 0.802 1151 Q CB 3.379 32.172 28.738 0.091 0.000 1.303 1151 Q HN 0.389 nan 8.270 nan 0.000 0.444 1152 K N 1.532 122.028 120.400 0.161 0.000 2.234 1152 K HA 0.374 4.672 4.320 -0.037 0.000 0.282 1152 K C -1.014 175.600 176.600 0.023 0.000 1.039 1152 K CA -0.370 55.967 56.287 0.083 0.000 0.928 1152 K CB 0.924 33.467 32.500 0.072 0.000 1.039 1152 K HN 0.345 nan 8.250 nan 0.000 0.470 1153 V N 4.988 124.892 119.914 -0.018 0.000 2.406 1153 V HA 0.232 4.330 4.120 -0.037 0.000 0.272 1153 V C -0.392 175.734 176.094 0.054 0.000 1.043 1153 V CA -0.753 61.528 62.300 -0.031 0.000 0.915 1153 V CB 1.344 33.086 31.823 -0.134 0.000 0.988 1153 V HN 0.444 nan 8.190 nan 0.000 0.466 1154 V N 5.035 124.977 119.914 0.045 0.000 2.444 1154 V HA 0.561 4.659 4.120 -0.037 0.000 0.294 1154 V C -0.245 175.894 176.094 0.076 0.000 1.022 1154 V CA -0.556 61.794 62.300 0.082 0.000 0.850 1154 V CB 1.727 33.571 31.823 0.034 0.000 0.992 1154 V HN 0.899 nan 8.190 nan 0.000 0.426 1155 N N 3.721 122.501 118.700 0.134 0.000 2.500 1155 N HA 0.267 4.985 4.740 -0.037 0.000 0.291 1155 N C 0.510 176.086 175.510 0.110 0.000 1.092 1155 N CA -0.541 52.568 53.050 0.097 0.000 0.890 1155 N CB 2.503 41.030 38.487 0.066 0.000 1.466 1155 N HN 0.643 nan 8.380 nan 0.000 0.507 1156 K N 2.669 123.109 120.400 0.066 0.000 2.044 1156 K HA -0.128 4.170 4.320 -0.037 0.000 0.210 1156 K C 1.432 178.073 176.600 0.068 0.000 1.049 1156 K CA 1.419 57.736 56.287 0.050 0.000 0.927 1156 K CB 0.228 32.748 32.500 0.033 0.000 0.713 1156 K HN 0.464 nan 8.250 nan 0.000 0.443 1157 K N 0.444 120.887 120.400 0.071 0.000 2.031 1157 K HA -0.059 4.239 4.320 -0.037 0.000 0.205 1157 K C 2.180 178.846 176.600 0.109 0.000 1.049 1157 K CA 1.051 57.380 56.287 0.070 0.000 0.939 1157 K CB -0.020 32.512 32.500 0.054 0.000 0.717 1157 K HN 0.137 nan 8.250 nan 0.000 0.438 1158 L N 0.361 121.669 121.223 0.141 0.000 2.042 1158 L HA -0.210 4.108 4.340 -0.037 0.000 0.210 1158 L C 2.749 179.826 176.870 0.345 0.000 1.076 1158 L CA 1.401 56.369 54.840 0.213 0.000 0.749 1158 L CB -0.504 41.639 42.059 0.141 0.000 0.893 1158 L HN 0.254 nan 8.230 nan 0.000 0.432 1159 R N 0.561 121.238 120.500 0.295 0.000 2.075 1159 R HA -0.168 4.150 4.340 -0.037 0.000 0.232 1159 R C 2.120 178.495 176.300 0.126 0.000 1.126 1159 R CA 1.470 57.636 56.100 0.109 0.000 0.963 1159 R CB -0.039 30.204 30.300 -0.095 0.000 0.858 1159 R HN 0.399 nan 8.270 nan 0.000 0.435 1160 E N -0.058 120.205 120.200 0.104 0.000 2.077 1160 E HA -0.202 4.126 4.350 -0.037 0.000 0.193 1160 E C 2.218 178.891 176.600 0.122 0.000 0.989 1160 E CA 1.400 57.852 56.400 0.087 0.000 0.800 1160 E CB -0.009 29.723 29.700 0.052 0.000 0.746 1160 E HN 0.360 nan 8.360 nan 0.000 0.452 1161 R N -0.059 120.526 120.500 0.140 0.000 2.081 1161 R HA -0.131 4.187 4.340 -0.037 0.000 0.235 1161 R C 2.259 178.671 176.300 0.186 0.000 1.131 1161 R CA 1.283 57.469 56.100 0.143 0.000 0.960 1161 R CB -0.444 29.936 30.300 0.133 0.000 0.856 1161 R HN 0.152 nan 8.270 nan 0.000 0.436 1162 F N 1.129 121.135 119.950 0.093 0.000 2.069 1162 F HA -0.302 4.204 4.527 -0.035 0.000 0.298 1162 F C 2.202 177.993 175.800 -0.016 0.000 1.113 1162 F CA 1.462 59.495 58.000 0.055 0.000 1.214 1162 F CB -0.368 38.692 39.000 0.101 0.000 0.978 1162 F HN -0.003 nan 8.300 nan 0.000 0.474 1163 C N -0.201 119.130 119.300 0.052 0.000 2.440 1163 C HA -0.188 4.250 4.460 -0.037 0.000 0.278 1163 C C 2.840 177.770 174.990 -0.100 0.000 1.295 1163 C CA 1.217 60.190 59.018 -0.076 0.000 1.738 1163 C CB -1.668 26.074 27.740 0.004 0.000 1.987 1163 C HN 0.591 nan 8.230 nan 0.000 0.492 1164 H N 1.130 120.146 119.070 -0.091 0.000 2.326 1164 H HA -0.118 4.420 4.556 -0.031 0.000 0.301 1164 H C 2.460 177.717 175.328 -0.119 0.000 1.081 1164 H CA 2.100 58.100 56.048 -0.081 0.000 1.334 1164 H CB -0.141 29.599 29.762 -0.038 0.000 1.385 1164 H HN 0.268 nan 8.280 nan 0.000 0.504 1165 R N 1.187 121.654 120.500 -0.054 0.000 2.092 1165 R HA -0.103 4.215 4.340 -0.037 0.000 0.231 1165 R C 2.570 178.696 176.300 -0.290 0.000 1.119 1165 R CA 1.799 57.815 56.100 -0.140 0.000 0.970 1165 R CB -0.595 29.651 30.300 -0.090 0.000 0.864 1165 R HN 0.438 nan 8.270 nan 0.000 0.440 1166 Q N 0.195 119.742 119.800 -0.421 0.000 2.084 1166 Q HA -0.230 4.088 4.340 -0.037 0.000 0.202 1166 Q C 1.870 177.703 176.000 -0.279 0.000 0.978 1166 Q CA 2.235 57.762 55.803 -0.461 0.000 0.844 1166 Q CB -0.113 28.219 28.738 -0.677 0.000 0.898 1166 Q HN 0.356 nan 8.270 nan 0.000 0.426 1167 K N 0.366 120.611 120.400 -0.258 0.000 2.057 1167 K HA -0.204 4.094 4.320 -0.037 0.000 0.207 1167 K C 1.715 178.187 176.600 -0.215 0.000 1.049 1167 K CA 1.779 57.942 56.287 -0.206 0.000 0.931 1167 K CB -0.016 32.352 32.500 -0.220 0.000 0.714 1167 K HN 0.236 nan 8.250 nan 0.000 0.440 1168 E N 0.054 120.097 120.200 -0.262 0.000 2.077 1168 E HA -0.164 4.164 4.350 -0.037 0.000 0.193 1168 E C 1.992 178.485 176.600 -0.177 0.000 0.989 1168 E CA 1.482 57.760 56.400 -0.204 0.000 0.800 1168 E CB 0.055 29.649 29.700 -0.177 0.000 0.746 1168 E HN 0.160 nan 8.360 nan 0.000 0.452 1169 V N 0.894 120.669 119.914 -0.230 0.000 2.307 1169 V HA -0.233 3.865 4.120 -0.037 0.000 0.245 1169 V C 2.276 178.205 176.094 -0.275 0.000 1.045 1169 V CA 1.712 63.796 62.300 -0.360 0.000 1.024 1169 V CB -0.439 31.133 31.823 -0.419 0.000 0.651 1169 V HN 0.195 nan 8.190 nan 0.000 0.449 1170 S N -0.004 115.595 115.700 -0.168 0.000 2.368 1170 S HA -0.309 4.139 4.470 -0.037 0.000 0.226 1170 S C 1.908 176.415 174.600 -0.154 0.000 1.044 1170 S CA 2.100 60.221 58.200 -0.132 0.000 1.062 1170 S CB -0.406 62.740 63.200 -0.089 0.000 0.931 1170 S HN 0.716 nan 8.310 nan 0.000 0.440 1171 E N 0.877 120.990 120.200 -0.146 0.000 2.085 1171 E HA -0.175 4.153 4.350 -0.037 0.000 0.194 1171 E C 1.912 178.427 176.600 -0.142 0.000 0.994 1171 E CA 1.186 57.503 56.400 -0.138 0.000 0.801 1171 E CB -0.167 29.462 29.700 -0.118 0.000 0.743 1171 E HN 0.615 nan 8.360 nan 0.000 0.453 1172 E N 0.181 120.315 120.200 -0.109 0.000 2.482 1172 E HA -0.049 4.279 4.350 -0.037 0.000 0.196 1172 E C 0.591 177.169 176.600 -0.036 0.000 1.047 1172 E CA 0.177 56.550 56.400 -0.045 0.000 0.869 1172 E CB 0.124 29.898 29.700 0.124 0.000 0.836 1172 E HN 0.013 nan 8.360 nan 0.000 0.520 1173 N N -0.340 118.312 118.700 -0.079 0.000 2.571 1173 N HA 0.051 4.769 4.740 -0.037 0.000 0.298 1173 N C -1.219 174.350 175.510 0.100 0.000 1.671 1173 N CA -0.174 52.909 53.050 0.054 0.000 0.900 1173 N CB -0.185 38.331 38.487 0.049 0.000 1.365 1173 N HN 0.014 nan 8.380 nan 0.000 0.493 1174 H N 0.136 119.164 119.070 -0.069 0.000 2.776 1174 H HA -0.199 4.328 4.556 -0.049 0.000 0.300 1174 H C -0.177 174.902 175.328 -0.415 0.000 1.161 1174 H CA 0.894 56.863 56.048 -0.133 0.000 1.147 1174 H CB -1.763 27.994 29.762 -0.010 0.000 1.366 1174 H HN 0.365 nan 8.280 nan 0.000 0.397 1175 N N -0.700 117.810 118.700 -0.315 0.000 2.869 1175 N HA -0.170 4.548 4.740 -0.037 0.000 0.249 1175 N C -1.200 173.947 175.510 -0.604 0.000 1.104 1175 N CA 1.148 53.950 53.050 -0.413 0.000 0.760 1175 N CB -1.248 37.032 38.487 -0.345 0.000 1.108 1175 N HN 0.682 nan 8.380 nan 0.000 0.555 1176 H N -0.149 118.862 119.070 -0.099 0.000 2.727 1176 H HA 0.232 4.778 4.556 -0.017 0.000 0.330 1176 H C 1.294 176.509 175.328 -0.188 0.000 0.986 1176 H CA -0.424 55.508 56.048 -0.192 0.000 1.251 1176 H CB 0.866 30.557 29.762 -0.118 0.000 1.493 1176 H HN 0.360 nan 8.280 nan 0.000 0.515 1177 H N 0.822 119.890 119.070 -0.004 0.000 2.529 1177 H HA -0.042 4.494 4.556 -0.032 0.000 0.277 1177 H C 0.723 176.017 175.328 -0.057 0.000 0.999 1177 H CA 0.439 56.433 56.048 -0.090 0.000 1.256 1177 H CB 0.205 29.878 29.762 -0.147 0.000 1.402 1177 H HN 0.536 nan 8.280 nan 0.000 0.566 1178 N N 1.068 119.769 118.700 0.001 0.000 2.696 1178 N HA -0.239 4.479 4.740 -0.037 0.000 0.256 1178 N C -0.770 174.788 175.510 0.080 0.000 1.031 1178 N CA 0.840 53.909 53.050 0.032 0.000 0.730 1178 N CB -1.104 37.406 38.487 0.038 0.000 0.894 1178 N HN 0.850 nan 8.380 nan 0.000 0.544 1179 E N 0.887 121.192 120.200 0.175 0.000 2.338 1179 E HA 0.261 4.589 4.350 -0.037 0.000 0.272 1179 E C -0.241 176.352 176.600 -0.013 0.000 1.029 1179 E CA -0.224 56.236 56.400 0.099 0.000 0.872 1179 E CB 0.571 30.368 29.700 0.161 0.000 1.015 1179 E HN 0.293 nan 8.360 nan 0.000 0.417 1180 R N 3.215 123.649 120.500 -0.111 0.000 2.795 1180 R HA 0.356 4.674 4.340 -0.037 0.000 0.275 1180 R C -0.669 175.456 176.300 -0.292 0.000 0.981 1180 R CA -1.109 54.879 56.100 -0.186 0.000 0.917 1180 R CB 1.474 31.623 30.300 -0.251 0.000 1.202 1180 R HN 0.533 nan 8.270 nan 0.000 0.469 1181 M N 3.700 123.097 119.600 -0.339 0.000 2.120 1181 M HA 0.388 4.846 4.480 -0.037 0.000 0.354 1181 M C -0.576 175.432 176.300 -0.487 0.000 1.287 1181 M CA 0.070 54.997 55.300 -0.621 0.000 1.103 1181 M CB 0.182 32.259 32.600 -0.871 0.000 1.623 1181 M HN 0.424 nan 8.290 nan 0.000 0.471 1182 L N 2.450 123.394 121.223 -0.467 0.000 2.376 1182 L HA 0.613 4.931 4.340 -0.037 0.000 0.258 1182 L C -0.916 176.014 176.870 0.099 0.000 1.013 1182 L CA -0.757 54.012 54.840 -0.119 0.000 0.822 1182 L CB 2.217 44.190 42.059 -0.145 0.000 1.388 1182 L HN 0.374 nan 8.230 nan 0.000 0.413 1183 F N -0.300 119.933 119.950 0.473 0.000 2.379 1183 F HA 0.451 4.957 4.527 -0.034 0.000 0.332 1183 F C 0.111 176.196 175.800 0.475 0.000 1.096 1183 F CA -0.146 58.128 58.000 0.457 0.000 1.105 1183 F CB 0.956 40.115 39.000 0.266 0.000 1.189 1183 F HN 0.385 nan 8.300 nan 0.000 0.515 1184 H N 0.126 119.483 119.070 0.478 0.000 2.759 1184 H HA 0.659 5.193 4.556 -0.036 0.000 0.354 1184 H C -0.769 174.689 175.328 0.217 0.000 1.074 1184 H CA -0.718 55.470 56.048 0.233 0.000 1.226 1184 H CB 1.663 31.504 29.762 0.132 0.000 1.648 1184 H HN 0.749 nan 8.280 nan 0.000 0.529 1185 G N 2.174 110.734 108.800 -0.400 0.000 2.617 1185 G HA2 0.542 4.480 3.960 -0.037 0.000 0.306 1185 G HA3 0.542 4.480 3.960 -0.037 0.000 0.306 1185 G C -1.481 173.228 174.900 -0.319 0.000 1.360 1185 G CA -0.187 44.799 45.100 -0.191 0.000 0.983 1185 G HN 0.988 nan 8.290 nan 0.000 0.496 1186 S N 1.449 117.036 115.700 -0.187 0.000 2.597 1186 S HA 0.568 5.016 4.470 -0.037 0.000 0.274 1186 S C -2.897 171.554 174.600 -0.249 0.000 1.132 1186 S CA -0.886 57.145 58.200 -0.282 0.000 0.835 1186 S CB 1.969 65.020 63.200 -0.248 0.000 1.092 1186 S HN 0.197 nan 8.310 nan 0.000 0.457 1187 P HA 0.254 nan 4.420 nan 0.000 0.242 1187 P C 0.212 177.248 177.300 -0.440 0.000 1.197 1187 P CA 0.418 63.292 63.100 -0.376 0.000 0.765 1187 P CB -0.366 31.078 31.700 -0.427 0.000 0.936 1188 F N -1.101 118.697 119.950 -0.254 0.000 2.732 1188 F HA 0.093 4.598 4.527 -0.036 0.000 0.303 1188 F C 1.963 177.665 175.800 -0.162 0.000 1.110 1188 F CA -0.022 57.848 58.000 -0.217 0.000 1.355 1188 F CB -0.460 38.388 39.000 -0.254 0.000 1.081 1188 F HN -0.172 nan 8.300 nan 0.000 0.565 1189 I N 0.068 120.636 120.570 -0.003 0.000 2.194 1189 I HA -0.340 3.808 4.170 -0.037 0.000 0.246 1189 I C 2.264 178.347 176.117 -0.056 0.000 1.093 1189 I CA 1.391 62.674 61.300 -0.028 0.000 1.355 1189 I CB -1.100 36.893 38.000 -0.012 0.000 1.046 1189 I HN 0.225 nan 8.210 nan 0.000 0.413 1190 N N 1.042 119.730 118.700 -0.020 0.000 2.142 1190 N HA -0.093 4.625 4.740 -0.037 0.000 0.186 1190 N C 1.864 177.440 175.510 0.110 0.000 1.023 1190 N CA 1.669 54.743 53.050 0.040 0.000 0.852 1190 N CB -0.057 38.459 38.487 0.048 0.000 0.998 1190 N HN 0.320 nan 8.380 nan 0.000 0.424 1191 A N 0.353 123.212 122.820 0.065 0.000 1.898 1191 A HA -0.050 4.248 4.320 -0.037 0.000 0.216 1191 A C 2.252 179.828 177.584 -0.013 0.000 1.181 1191 A CA 1.060 53.143 52.037 0.077 0.000 0.620 1191 A CB -0.749 18.313 19.000 0.103 0.000 0.819 1191 A HN 0.359 nan 8.150 nan 0.000 0.442 1192 I N 0.687 121.175 120.570 -0.136 0.000 2.163 1192 I HA -0.273 3.875 4.170 -0.037 0.000 0.243 1192 I C 2.367 178.270 176.117 -0.357 0.000 1.085 1192 I CA 1.782 62.861 61.300 -0.368 0.000 1.347 1192 I CB -0.406 37.176 38.000 -0.696 0.000 1.044 1192 I HN 0.561 nan 8.210 nan 0.000 0.408 1193 I N -1.868 118.509 120.570 -0.321 0.000 2.916 1193 I HA -0.197 3.951 4.170 -0.037 0.000 0.267 1193 I C 1.861 177.706 176.117 -0.453 0.000 1.263 1193 I CA 1.665 62.722 61.300 -0.404 0.000 1.471 1193 I CB -0.685 37.072 38.000 -0.406 0.000 1.089 1193 I HN 0.278 nan 8.210 nan 0.000 0.468 1194 H N 0.972 119.979 119.070 -0.106 0.000 2.545 1194 H HA 0.237 4.771 4.556 -0.036 0.000 0.283 1194 H C 1.507 176.803 175.328 -0.053 0.000 0.997 1194 H CA 0.415 56.426 56.048 -0.063 0.000 1.269 1194 H CB 0.438 30.177 29.762 -0.039 0.000 1.451 1194 H HN 0.183 nan 8.280 nan 0.000 0.508 1195 K N 0.036 120.463 120.400 0.045 0.000 2.355 1195 K HA 0.269 4.567 4.320 -0.037 0.000 0.198 1195 K C 0.202 176.794 176.600 -0.012 0.000 1.039 1195 K CA 0.336 56.641 56.287 0.029 0.000 1.075 1195 K CB 1.794 34.327 32.500 0.054 0.000 0.870 1195 K HN 0.349 nan 8.250 nan 0.000 0.540 1196 G N 1.284 110.026 108.800 -0.097 0.000 2.795 1196 G HA2 -0.266 3.672 3.960 -0.037 0.000 0.664 1196 G HA3 -0.266 3.672 3.960 -0.037 0.000 0.664 1196 G C -0.632 174.186 174.900 -0.136 0.000 1.381 1196 G CA -0.942 44.091 45.100 -0.111 0.000 0.853 1196 G HN 0.071 nan 8.290 nan 0.000 0.545 1197 F N 0.863 120.794 119.950 -0.032 0.000 2.518 1197 F HA 0.472 4.977 4.527 -0.036 0.000 0.359 1197 F C 0.891 176.697 175.800 0.010 0.000 1.118 1197 F CA 0.953 58.940 58.000 -0.021 0.000 1.287 1197 F CB 1.186 40.189 39.000 0.006 0.000 1.132 1197 F HN 0.456 nan 8.300 nan 0.000 0.587 1198 D N 2.427 122.935 120.400 0.180 0.000 2.575 1198 D HA 0.053 4.671 4.640 -0.037 0.000 0.250 1198 D C 0.676 177.009 176.300 0.055 0.000 1.279 1198 D CA -0.370 53.682 54.000 0.087 0.000 0.925 1198 D CB 1.018 41.840 40.800 0.037 0.000 1.261 1198 D HN 0.633 nan 8.370 nan 0.000 0.567 1199 E N 3.977 124.213 120.200 0.060 0.000 2.268 1199 E HA -0.163 4.164 4.350 -0.037 0.000 0.195 1199 E C 0.972 177.575 176.600 0.005 0.000 0.995 1199 E CA 0.505 56.941 56.400 0.061 0.000 0.836 1199 E CB -0.015 29.742 29.700 0.096 0.000 0.763 1199 E HN 0.470 nan 8.360 nan 0.000 0.491 1200 R N 0.184 120.630 120.500 -0.091 0.000 2.159 1200 R HA -0.045 4.273 4.340 -0.037 0.000 0.237 1200 R C 0.360 176.538 176.300 -0.203 0.000 1.131 1200 R CA 0.943 56.952 56.100 -0.152 0.000 0.982 1200 R CB -0.464 29.708 30.300 -0.213 0.000 0.868 1200 R HN 0.412 nan 8.270 nan 0.000 0.453 1201 H N -0.558 118.458 119.070 -0.090 0.000 2.819 1201 H HA 0.222 4.756 4.556 -0.037 0.000 0.303 1201 H C -0.022 175.279 175.328 -0.046 0.000 1.058 1201 H CA -0.224 55.723 56.048 -0.168 0.000 1.471 1201 H CB 1.081 30.454 29.762 -0.647 0.000 1.480 1201 H HN 0.163 nan 8.280 nan 0.000 0.517 1202 A N 4.202 127.117 122.820 0.157 0.000 3.213 1202 A HA 0.021 4.319 4.320 -0.037 0.000 0.308 1202 A C 1.149 178.851 177.584 0.196 0.000 1.177 1202 A CA -0.576 51.555 52.037 0.157 0.000 1.010 1202 A CB -0.714 18.362 19.000 0.126 0.000 1.092 1202 A HN 0.857 nan 8.150 nan 0.000 0.583 1203 Y N 0.823 121.183 120.300 0.100 0.000 2.073 1203 Y HA -0.345 4.183 4.550 -0.037 0.000 0.270 1203 Y C 1.368 177.309 175.900 0.068 0.000 1.226 1203 Y CA 2.779 60.974 58.100 0.158 0.000 1.117 1203 Y CB -0.223 38.359 38.460 0.202 0.000 0.939 1203 Y HN 0.459 nan 8.280 nan 0.000 0.504 1204 I N -1.045 119.348 120.570 -0.294 0.000 2.927 1204 I HA 0.082 4.230 4.170 -0.037 0.000 0.268 1204 I C 2.584 178.555 176.117 -0.243 0.000 1.153 1204 I CA 0.682 61.664 61.300 -0.529 0.000 1.459 1204 I CB -0.749 36.660 38.000 -0.985 0.000 1.149 1204 I HN 0.269 nan 8.210 nan 0.000 0.443 1205 G N 0.697 109.463 108.800 -0.057 0.000 2.604 1205 G HA2 0.243 4.181 3.960 -0.037 0.000 0.216 1205 G HA3 0.243 4.181 3.960 -0.037 0.000 0.216 1205 G C 0.821 175.740 174.900 0.031 0.000 1.265 1205 G CA 1.103 46.229 45.100 0.043 0.000 0.804 1205 G HN 0.573 nan 8.290 nan 0.000 0.579 1206 G N -3.097 105.737 108.800 0.057 0.000 2.334 1206 G HA2 0.423 4.361 3.960 -0.037 0.000 0.249 1206 G HA3 0.423 4.361 3.960 -0.037 0.000 0.249 1206 G C 0.686 175.629 174.900 0.072 0.000 1.327 1206 G CA 0.577 45.711 45.100 0.057 0.000 0.979 1206 G HN 1.195 nan 8.290 nan 0.000 0.471 1207 M N -0.984 118.653 119.600 0.062 0.000 2.561 1207 M HA 0.681 5.139 4.480 -0.037 0.000 0.238 1207 M C 1.522 177.854 176.300 0.053 0.000 1.131 1207 M CA 2.032 57.367 55.300 0.060 0.000 1.046 1207 M CB -1.271 31.360 32.600 0.053 0.000 1.532 1207 M HN 2.289 nan 8.290 nan 0.000 0.497 1208 F N -1.240 118.743 119.950 0.055 0.000 2.895 1208 F HA 0.647 5.152 4.527 -0.037 0.000 0.334 1208 F C 0.369 176.207 175.800 0.062 0.000 1.252 1208 F CA -0.423 57.609 58.000 0.052 0.000 1.056 1208 F CB -0.666 38.358 39.000 0.041 0.000 1.311 1208 F HN 0.619 nan 8.300 nan 0.000 0.506 1209 G N -0.337 108.509 108.800 0.077 0.000 2.644 1209 G HA2 0.977 4.914 3.960 -0.037 0.000 0.307 1209 G HA3 0.977 4.914 3.960 -0.037 0.000 0.307 1209 G C -0.529 174.453 174.900 0.136 0.000 1.250 1209 G CA -0.413 44.748 45.100 0.102 0.000 0.996 1209 G HN 1.757 nan 8.290 nan 0.000 0.489 1210 A N -1.688 121.250 122.820 0.197 0.000 2.599 1210 A HA 1.039 5.337 4.320 -0.037 0.000 0.290 1210 A C -0.081 177.668 177.584 0.276 0.000 1.101 1210 A CA 0.217 52.402 52.037 0.246 0.000 0.674 1210 A CB 1.306 20.477 19.000 0.284 0.000 1.277 1210 A HN 2.714 nan 8.150 nan 0.000 0.419 1211 G N -0.738 108.154 108.800 0.153 0.000 2.770 1211 G HA2 0.355 4.293 3.960 -0.037 0.000 0.686 1211 G HA3 0.355 4.293 3.960 -0.037 0.000 0.686 1211 G C -0.979 173.907 174.900 -0.022 0.000 1.180 1211 G CA -0.371 44.587 45.100 -0.238 0.000 0.767 1211 G HN 1.256 nan 8.290 nan 0.000 0.646 1212 I N 1.675 122.178 120.570 -0.111 0.000 2.336 1212 I HA 0.431 4.579 4.170 -0.037 0.000 0.292 1212 I C -0.004 176.097 176.117 -0.026 0.000 0.991 1212 I CA -0.812 60.522 61.300 0.057 0.000 1.227 1212 I CB 1.161 39.188 38.000 0.045 0.000 1.366 1212 I HN 0.487 nan 8.210 nan 0.000 0.466 1213 Y N 5.451 125.679 120.300 -0.119 0.000 2.323 1213 Y HA 0.551 5.080 4.550 -0.035 0.000 0.331 1213 Y C -0.333 175.428 175.900 -0.231 0.000 1.092 1213 Y CA -0.376 57.671 58.100 -0.089 0.000 1.150 1213 Y CB 1.207 39.572 38.460 -0.158 0.000 1.200 1213 Y HN 0.339 nan 8.280 nan 0.000 0.472 1214 F N 0.893 121.014 119.950 0.285 0.000 2.620 1214 F HA 0.830 5.338 4.527 -0.033 0.000 0.320 1214 F C -0.279 175.744 175.800 0.371 0.000 1.069 1214 F CA -1.098 57.088 58.000 0.309 0.000 0.953 1214 F CB 1.854 40.952 39.000 0.163 0.000 1.322 1214 F HN 0.430 nan 8.300 nan 0.000 0.479 1215 A N 0.270 123.429 122.820 0.565 0.000 2.475 1215 A HA 0.541 4.839 4.320 -0.037 0.000 0.301 1215 A C 0.069 177.961 177.584 0.514 0.000 1.059 1215 A CA -0.640 51.712 52.037 0.526 0.000 0.710 1215 A CB 1.239 20.490 19.000 0.418 0.000 1.288 1215 A HN 0.908 nan 8.150 nan 0.000 0.408 1216 E N 0.574 121.061 120.200 0.479 0.000 2.385 1216 E HA -0.009 4.319 4.350 -0.037 0.000 0.194 1216 E C -0.346 176.496 176.600 0.404 0.000 1.013 1216 E CA 0.451 57.097 56.400 0.409 0.000 0.866 1216 E CB -0.150 29.760 29.700 0.350 0.000 0.832 1216 E HN 0.592 nan 8.360 nan 0.000 0.500 1217 N N 1.176 120.055 118.700 0.299 0.000 2.444 1217 N HA 0.043 4.761 4.740 -0.037 0.000 0.262 1217 N C 0.356 175.864 175.510 -0.003 0.000 0.974 1217 N CA -0.045 53.061 53.050 0.095 0.000 0.933 1217 N CB 1.849 40.312 38.487 -0.041 0.000 1.137 1217 N HN 0.112 nan 8.380 nan 0.000 0.498 1218 S N 0.876 116.372 115.700 -0.340 0.000 2.399 1218 S HA -0.215 4.233 4.470 -0.037 0.000 0.231 1218 S C 1.858 176.390 174.600 -0.112 0.000 1.022 1218 S CA 1.338 59.162 58.200 -0.627 0.000 0.983 1218 S CB -0.430 62.078 63.200 -1.153 0.000 0.803 1218 S HN 0.568 nan 8.310 nan 0.000 0.480 1219 S N 2.245 118.005 115.700 0.100 0.000 2.399 1219 S HA -0.095 4.353 4.470 -0.037 0.000 0.231 1219 S C 1.799 176.527 174.600 0.213 0.000 1.022 1219 S CA 1.137 59.541 58.200 0.340 0.000 0.983 1219 S CB -0.523 62.897 63.200 0.365 0.000 0.803 1219 S HN 0.678 nan 8.310 nan 0.000 0.480 1220 K N 1.635 122.138 120.400 0.170 0.000 2.026 1220 K HA -0.021 4.277 4.320 -0.037 0.000 0.208 1220 K C 2.229 178.935 176.600 0.177 0.000 1.048 1220 K CA 1.675 58.035 56.287 0.120 0.000 0.929 1220 K CB -0.578 32.084 32.500 0.271 0.000 0.713 1220 K HN 0.341 nan 8.250 nan 0.000 0.439 1221 S N 0.892 116.708 115.700 0.194 0.000 2.383 1221 S HA -0.186 4.262 4.470 -0.037 0.000 0.229 1221 S C 1.694 176.375 174.600 0.134 0.000 1.030 1221 S CA 1.629 59.949 58.200 0.200 0.000 1.002 1221 S CB -0.662 62.651 63.200 0.188 0.000 0.829 1221 S HN 0.500 nan 8.310 nan 0.000 0.467 1222 N N 1.376 120.120 118.700 0.072 0.000 2.348 1222 N HA -0.152 4.566 4.740 -0.037 0.000 0.185 1222 N C 1.612 177.116 175.510 -0.010 0.000 1.019 1222 N CA 1.054 54.142 53.050 0.063 0.000 0.880 1222 N CB -0.199 38.382 38.487 0.156 0.000 0.965 1222 N HN 0.494 nan 8.380 nan 0.000 0.437 1223 Q N -1.639 118.104 119.800 -0.096 0.000 2.437 1223 Q HA -0.105 4.212 4.340 -0.037 0.000 0.210 1223 Q C 0.441 176.151 176.000 -0.483 0.000 0.972 1223 Q CA 0.842 56.446 55.803 -0.332 0.000 0.903 1223 Q CB 0.106 28.505 28.738 -0.564 0.000 0.967 1223 Q HN 0.637 nan 8.270 nan 0.000 0.486 1224 Y N -2.072 118.233 120.300 0.008 0.000 2.500 1224 Y HA 0.090 4.618 4.550 -0.036 0.000 0.246 1224 Y C 1.720 177.645 175.900 0.041 0.000 1.146 1224 Y CA -0.336 57.821 58.100 0.095 0.000 1.230 1224 Y CB 0.585 39.132 38.460 0.146 0.000 1.214 1224 Y HN -0.151 nan 8.280 nan 0.000 0.526 1225 V N -0.607 119.292 119.914 -0.026 0.000 2.380 1225 V HA -0.318 3.780 4.120 -0.037 0.000 0.251 1225 V C 1.194 177.080 176.094 -0.346 0.000 1.063 1225 V CA 2.153 64.300 62.300 -0.255 0.000 1.055 1225 V CB -0.475 31.096 31.823 -0.420 0.000 0.657 1225 V HN 0.412 nan 8.190 nan 0.000 0.455 1226 Y N -0.416 119.885 120.300 0.002 0.000 2.458 1226 Y HA 0.546 5.075 4.550 -0.036 0.000 0.256 1226 Y C 1.052 176.967 175.900 0.026 0.000 1.159 1226 Y CA 0.097 58.183 58.100 -0.024 0.000 1.261 1226 Y CB 0.451 38.886 38.460 -0.043 0.000 1.119 1226 Y HN 0.306 nan 8.280 nan 0.000 0.524 1227 G N -0.231 108.719 108.800 0.250 0.000 2.353 1227 G HA2 -0.049 3.889 3.960 -0.037 0.000 0.424 1227 G HA3 -0.049 3.889 3.960 -0.037 0.000 0.424 1227 G C -1.005 174.102 174.900 0.345 0.000 1.320 1227 G CA -1.168 44.166 45.100 0.389 0.000 0.995 1227 G HN -0.025 nan 8.290 nan 0.000 0.580 1228 I N 1.886 122.627 120.570 0.284 0.000 2.821 1228 I HA 0.222 4.370 4.170 -0.037 0.000 0.294 1228 I C 1.800 177.936 176.117 0.033 0.000 1.210 1228 I CA 2.195 63.571 61.300 0.126 0.000 1.430 1228 I CB 0.334 38.353 38.000 0.032 0.000 1.356 1228 I HN 2.081 nan 8.210 nan 0.000 0.563 1229 G N 4.617 113.365 108.800 -0.086 0.000 2.166 1229 G HA2 -0.220 3.718 3.960 -0.037 0.000 0.260 1229 G HA3 -0.220 3.718 3.960 -0.037 0.000 0.260 1229 G C 0.937 175.785 174.900 -0.088 0.000 0.986 1229 G CA 0.388 45.423 45.100 -0.108 0.000 0.683 1229 G HN 1.668 nan 8.290 nan 0.000 0.527 1230 G N -1.747 107.006 108.800 -0.078 0.000 2.132 1230 G HA2 0.286 4.223 3.960 -0.037 0.000 0.234 1230 G HA3 0.286 4.223 3.960 -0.037 0.000 0.234 1230 G C 1.925 176.877 174.900 0.087 0.000 0.989 1230 G CA 0.439 45.547 45.100 0.014 0.000 0.676 1230 G HN 2.599 nan 8.290 nan 0.000 0.522 1231 G N -0.333 108.515 108.800 0.081 0.000 2.661 1231 G HA2 -0.061 3.877 3.960 -0.037 0.000 0.327 1231 G HA3 -0.061 3.877 3.960 -0.037 0.000 0.327 1231 G C 1.204 176.116 174.900 0.020 0.000 1.320 1231 G CA 2.483 47.626 45.100 0.070 0.000 0.997 1231 G HN 2.115 nan 8.290 nan 0.000 0.543 1232 T N -1.068 113.477 114.554 -0.014 0.000 3.214 1232 T HA 0.583 4.911 4.350 -0.037 0.000 0.264 1232 T C 1.585 176.212 174.700 -0.122 0.000 1.012 1232 T CA 1.075 63.142 62.100 -0.055 0.000 0.901 1232 T CB -0.076 68.758 68.868 -0.057 0.000 1.070 1232 T HN 2.675 nan 8.240 nan 0.000 0.561 1233 G N 1.421 110.131 108.800 -0.149 0.000 2.584 1233 G HA2 -0.222 3.716 3.960 -0.037 0.000 0.229 1233 G HA3 -0.222 3.716 3.960 -0.037 0.000 0.229 1233 G C 0.201 174.537 174.900 -0.940 0.000 1.320 1233 G CA -0.525 44.368 45.100 -0.345 0.000 0.891 1233 G HN 1.486 nan 8.290 nan 0.000 0.573 1234 C N -0.362 118.310 119.300 -1.047 0.000 2.657 1234 C HA 0.549 4.987 4.460 -0.037 0.000 0.420 1234 C C -0.014 174.666 174.990 -0.516 0.000 1.323 1234 C CA -0.319 58.066 59.018 -1.056 0.000 1.894 1234 C CB 0.626 28.089 27.740 -0.461 0.000 2.681 1234 C HN 0.676 nan 8.230 nan 0.000 0.613 1235 P HA -0.102 nan 4.420 nan 0.000 0.216 1235 P C 1.639 178.802 177.300 -0.229 0.000 1.153 1235 P CA 2.392 65.353 63.100 -0.231 0.000 0.858 1235 P CB -0.135 31.471 31.700 -0.157 0.000 0.789 1236 T N -2.295 112.092 114.554 -0.279 0.000 2.809 1236 T HA -0.091 4.237 4.350 -0.037 0.000 0.260 1236 T C 1.292 175.698 174.700 -0.491 0.000 1.039 1236 T CA 1.508 63.352 62.100 -0.426 0.000 1.141 1236 T CB -0.814 67.691 68.868 -0.606 0.000 0.869 1236 T HN 0.348 nan 8.240 nan 0.000 0.437 1237 H N 0.177 119.169 119.070 -0.130 0.000 2.705 1237 H HA 0.319 4.853 4.556 -0.037 0.000 0.269 1237 H C 0.108 175.364 175.328 -0.120 0.000 0.998 1237 H CA -0.404 55.580 56.048 -0.107 0.000 1.193 1237 H CB 0.463 30.170 29.762 -0.092 0.000 1.485 1237 H HN -0.070 nan 8.280 nan 0.000 0.521 1238 K N 1.548 121.896 120.400 -0.087 0.000 3.150 1238 K HA -0.180 4.118 4.320 -0.037 0.000 0.267 1238 K C -1.027 175.517 176.600 -0.094 0.000 1.028 1238 K CA 0.606 56.824 56.287 -0.115 0.000 0.753 1238 K CB -1.660 30.791 32.500 -0.080 0.000 1.288 1238 K HN 0.481 nan 8.250 nan 0.000 0.473 1239 D N 0.116 120.446 120.400 -0.117 0.000 2.505 1239 D HA 0.267 4.885 4.640 -0.037 0.000 0.250 1239 D C 0.899 177.121 176.300 -0.130 0.000 1.164 1239 D CA -0.632 53.309 54.000 -0.097 0.000 0.870 1239 D CB 0.705 41.459 40.800 -0.076 0.000 1.160 1239 D HN 0.032 nan 8.370 nan 0.000 0.549 1240 R N 1.471 121.922 120.500 -0.081 0.000 2.237 1240 R HA -0.023 4.295 4.340 -0.037 0.000 0.219 1240 R C 0.956 177.242 176.300 -0.022 0.000 1.080 1240 R CA 0.479 56.570 56.100 -0.015 0.000 0.995 1240 R CB 0.202 30.505 30.300 0.005 0.000 0.875 1240 R HN 0.141 nan 8.270 nan 0.000 0.462 1241 S N 0.077 115.707 115.700 -0.115 0.000 2.624 1241 S HA 0.089 4.537 4.470 -0.037 0.000 0.246 1241 S C -0.186 174.086 174.600 -0.547 0.000 1.072 1241 S CA -0.642 57.401 58.200 -0.262 0.000 1.045 1241 S CB -0.104 62.981 63.200 -0.192 0.000 0.851 1241 S HN 0.315 nan 8.310 nan 0.000 0.480 1242 C N 2.188 121.296 119.300 -0.320 0.000 2.651 1242 C HA 0.283 4.720 4.460 -0.037 0.000 0.410 1242 C C 1.035 175.841 174.990 -0.307 0.000 1.372 1242 C CA -0.058 58.796 59.018 -0.272 0.000 1.707 1242 C CB -1.550 26.133 27.740 -0.094 0.000 2.501 1242 C HN 0.729 nan 8.230 nan 0.000 0.598 1243 Y N 4.207 124.505 120.300 -0.003 0.000 2.466 1243 Y HA 0.218 4.746 4.550 -0.037 0.000 0.272 1243 Y C 1.503 177.410 175.900 0.012 0.000 1.169 1243 Y CA 0.199 58.302 58.100 0.006 0.000 1.285 1243 Y CB -0.386 38.079 38.460 0.009 0.000 1.078 1243 Y HN 0.618 nan 8.280 nan 0.000 0.523 1244 I N -2.172 118.458 120.570 0.100 0.000 2.685 1244 I HA -0.036 4.112 4.170 -0.037 0.000 0.251 1244 I C 0.619 176.815 176.117 0.132 0.000 1.102 1244 I CA 0.126 61.480 61.300 0.089 0.000 1.442 1244 I CB -0.212 37.786 38.000 -0.003 0.000 1.194 1244 I HN -0.072 nan 8.210 nan 0.000 0.448 1245 C N 1.860 121.226 119.300 0.110 0.000 2.637 1245 C HA 0.091 4.529 4.460 -0.037 0.000 0.418 1245 C C 0.625 175.709 174.990 0.157 0.000 1.319 1245 C CA -0.313 58.770 59.018 0.108 0.000 1.949 1245 C CB -1.097 26.702 27.740 0.099 0.000 2.639 1245 C HN 0.327 nan 8.230 nan 0.000 0.594 1246 H N 2.932 121.976 119.070 -0.044 0.000 2.899 1246 H HA 0.197 4.731 4.556 -0.037 0.000 0.303 1246 H C 0.340 175.544 175.328 -0.207 0.000 1.042 1246 H CA -0.068 55.904 56.048 -0.125 0.000 1.479 1246 H CB 0.608 30.326 29.762 -0.073 0.000 1.493 1246 H HN 0.576 nan 8.280 nan 0.000 0.534 1247 R N 2.629 122.896 120.500 -0.388 0.000 2.596 1247 R HA 0.334 4.652 4.340 -0.037 0.000 0.267 1247 R C -0.359 175.642 176.300 -0.498 0.000 1.026 1247 R CA -0.775 54.988 56.100 -0.561 0.000 1.087 1247 R CB 1.259 30.994 30.300 -0.941 0.000 1.132 1247 R HN 0.626 nan 8.270 nan 0.000 0.531 1248 Q N 1.394 121.047 119.800 -0.246 0.000 2.375 1248 Q HA 0.515 4.833 4.340 -0.037 0.000 0.271 1248 Q C -0.749 175.329 176.000 0.130 0.000 1.074 1248 Q CA -0.709 55.092 55.803 -0.004 0.000 0.808 1248 Q CB 2.817 31.553 28.738 -0.003 0.000 1.327 1248 Q HN 0.551 nan 8.270 nan 0.000 0.441 1249 M N -0.126 119.610 119.600 0.227 0.000 2.716 1249 M HA 0.665 5.123 4.480 -0.037 0.000 0.278 1249 M C -1.936 174.495 176.300 0.217 0.000 1.281 1249 M CA -0.985 54.431 55.300 0.193 0.000 0.814 1249 M CB 1.781 34.470 32.600 0.148 0.000 1.719 1249 M HN 0.464 nan 8.290 nan 0.000 0.457 1250 L N 1.377 122.787 121.223 0.310 0.000 2.346 1250 L HA 0.655 4.973 4.340 -0.037 0.000 0.274 1250 L C -1.599 175.549 176.870 0.463 0.000 1.007 1250 L CA -0.593 54.454 54.840 0.345 0.000 0.818 1250 L CB 2.197 44.463 42.059 0.345 0.000 1.284 1250 L HN 0.629 nan 8.230 nan 0.000 0.424 1251 F N 2.453 122.504 119.950 0.168 0.000 2.402 1251 F HA 0.516 5.023 4.527 -0.034 0.000 0.355 1251 F C -0.494 175.326 175.800 0.034 0.000 1.123 1251 F CA -1.243 56.726 58.000 -0.050 0.000 1.021 1251 F CB 0.850 39.794 39.000 -0.094 0.000 1.160 1251 F HN 0.338 nan 8.300 nan 0.000 0.451 1252 C N 5.546 124.738 119.300 -0.180 0.000 2.456 1252 C HA 0.556 4.994 4.460 -0.037 0.000 0.325 1252 C C 0.130 174.869 174.990 -0.418 0.000 1.217 1252 C CA -1.112 57.794 59.018 -0.187 0.000 1.687 1252 C CB 1.701 29.466 27.740 0.041 0.000 2.270 1252 C HN 0.722 nan 8.230 nan 0.000 0.499 1253 R N 1.521 121.795 120.500 -0.377 0.000 2.370 1253 R HA 0.481 4.799 4.340 -0.037 0.000 0.309 1253 R C -1.010 175.116 176.300 -0.290 0.000 1.059 1253 R CA 0.065 55.952 56.100 -0.354 0.000 0.981 1253 R CB 0.413 30.451 30.300 -0.438 0.000 0.972 1253 R HN 0.541 nan 8.270 nan 0.000 0.437 1254 V N 2.829 122.595 119.914 -0.247 0.000 2.525 1254 V HA 0.156 4.254 4.120 -0.037 0.000 0.299 1254 V C -0.072 175.960 176.094 -0.103 0.000 1.034 1254 V CA -0.869 61.252 62.300 -0.297 0.000 0.863 1254 V CB 2.197 33.615 31.823 -0.675 0.000 0.999 1254 V HN 0.747 nan 8.190 nan 0.000 0.423 1255 T N 6.434 120.966 114.554 -0.036 0.000 2.738 1255 T HA 0.338 4.666 4.350 -0.037 0.000 0.294 1255 T C 1.195 175.862 174.700 -0.055 0.000 0.914 1255 T CA -0.039 62.009 62.100 -0.087 0.000 1.052 1255 T CB 0.375 69.089 68.868 -0.257 0.000 0.897 1255 T HN 0.451 nan 8.240 nan 0.000 0.522 1256 L N 2.492 123.711 121.223 -0.007 0.000 2.307 1256 L HA 0.200 4.518 4.340 -0.037 0.000 0.211 1256 L C 2.102 179.044 176.870 0.120 0.000 1.099 1256 L CA 0.351 55.229 54.840 0.062 0.000 0.816 1256 L CB -0.876 41.234 42.059 0.085 0.000 0.952 1256 L HN 0.930 nan 8.230 nan 0.000 0.455 1257 G N 1.183 110.016 108.800 0.055 0.000 2.652 1257 G HA2 -0.424 3.513 3.960 -0.037 0.000 0.318 1257 G HA3 -0.424 3.513 3.960 -0.037 0.000 0.318 1257 G C 0.231 175.256 174.900 0.209 0.000 1.295 1257 G CA 0.412 45.539 45.100 0.044 0.000 0.999 1257 G HN 0.327 nan 8.290 nan 0.000 0.548 1258 K N 0.824 121.475 120.400 0.419 0.000 2.284 1258 K HA 0.499 4.797 4.320 -0.037 0.000 0.287 1258 K C -0.080 176.698 176.600 0.296 0.000 1.081 1258 K CA 0.110 56.545 56.287 0.248 0.000 0.910 1258 K CB 0.167 32.711 32.500 0.073 0.000 1.088 1258 K HN 0.402 nan 8.250 nan 0.000 0.478 1259 S N 4.002 119.866 115.700 0.272 0.000 2.537 1259 S HA 0.217 4.665 4.470 -0.037 0.000 0.275 1259 S C -0.759 174.067 174.600 0.377 0.000 1.272 1259 S CA -0.622 57.750 58.200 0.287 0.000 1.050 1259 S CB 0.328 63.633 63.200 0.176 0.000 0.961 1259 S HN 0.527 nan 8.310 nan 0.000 0.496 1260 F N 3.912 123.948 119.950 0.144 0.000 2.405 1260 F HA 0.527 5.031 4.527 -0.039 0.000 0.355 1260 F C -0.982 174.767 175.800 -0.084 0.000 1.121 1260 F CA -0.994 56.968 58.000 -0.062 0.000 1.112 1260 F CB 0.339 39.111 39.000 -0.380 0.000 1.126 1260 F HN 0.284 nan 8.300 nan 0.000 0.481 1261 L N 6.325 127.110 121.223 -0.730 0.000 2.276 1261 L HA 0.387 4.705 4.340 -0.037 0.000 0.286 1261 L C -0.424 175.919 176.870 -0.878 0.000 1.061 1261 L CA 0.074 54.524 54.840 -0.651 0.000 0.807 1261 L CB 1.469 43.264 42.059 -0.439 0.000 1.177 1261 L HN 0.750 nan 8.230 nan 0.000 0.429 1262 Q N 1.929 121.306 119.800 -0.705 0.000 2.451 1262 Q HA 0.578 4.896 4.340 -0.037 0.000 0.281 1262 Q C -1.175 174.426 176.000 -0.664 0.000 1.099 1262 Q CA -0.618 54.883 55.803 -0.504 0.000 0.806 1262 Q CB 1.531 30.237 28.738 -0.053 0.000 1.419 1262 Q HN 0.406 nan 8.270 nan 0.000 0.427 1263 F N 0.659 120.580 119.950 -0.050 0.000 2.835 1263 F HA 0.354 4.859 4.527 -0.037 0.000 0.342 1263 F C -0.245 175.550 175.800 -0.009 0.000 1.202 1263 F CA -0.446 57.532 58.000 -0.035 0.000 1.240 1263 F CB 1.318 40.291 39.000 -0.045 0.000 1.005 1263 F HN 0.653 nan 8.300 nan 0.000 0.507 1264 S N -2.250 113.509 115.700 0.098 0.000 2.627 1264 S HA 0.677 5.124 4.470 -0.037 0.000 0.283 1264 S C 0.644 175.284 174.600 0.065 0.000 1.127 1264 S CA -0.124 58.130 58.200 0.090 0.000 0.863 1264 S CB 1.295 64.554 63.200 0.098 0.000 1.121 1264 S HN 0.152 nan 8.310 nan 0.000 0.479 1265 T N 0.613 115.204 114.554 0.061 0.000 3.215 1265 T HA 0.387 4.715 4.350 -0.037 0.000 0.254 1265 T C 0.584 175.318 174.700 0.058 0.000 1.149 1265 T CA 0.429 62.562 62.100 0.056 0.000 1.042 1265 T CB -0.959 67.937 68.868 0.047 0.000 0.966 1265 T HN 0.611 nan 8.240 nan 0.000 0.534 1266 I N 0.278 120.885 120.570 0.061 0.000 2.677 1266 I HA 0.522 4.669 4.170 -0.037 0.000 0.305 1266 I C -0.046 176.114 176.117 0.072 0.000 0.988 1266 I CA -1.219 60.116 61.300 0.059 0.000 1.260 1266 I CB 1.446 39.479 38.000 0.055 0.000 1.410 1266 I HN -0.145 nan 8.210 nan 0.000 0.523 1267 K N 5.034 125.476 120.400 0.069 0.000 2.542 1267 K HA 0.495 4.793 4.320 -0.037 0.000 0.259 1267 K C -1.020 175.610 176.600 0.050 0.000 0.932 1267 K CA -0.621 55.719 56.287 0.089 0.000 0.820 1267 K CB 2.577 35.168 32.500 0.152 0.000 1.345 1267 K HN 0.695 nan 8.250 nan 0.000 0.432 1268 M N -0.581 119.032 119.600 0.020 0.000 2.649 1268 M HA 0.674 5.132 4.480 -0.037 0.000 0.294 1268 M C 0.369 176.627 176.300 -0.069 0.000 1.206 1268 M CA -0.417 54.814 55.300 -0.116 0.000 0.928 1268 M CB 1.486 33.891 32.600 -0.326 0.000 1.571 1268 M HN 0.482 nan 8.290 nan 0.000 0.501 1269 A N -0.250 122.442 122.820 -0.213 0.000 2.390 1269 A HA 0.296 4.594 4.320 -0.037 0.000 0.232 1269 A C 0.201 177.628 177.584 -0.262 0.000 1.233 1269 A CA -0.140 51.855 52.037 -0.070 0.000 0.907 1269 A CB -0.327 18.690 19.000 0.028 0.000 0.967 1269 A HN 0.988 nan 8.150 nan 0.000 0.512 1270 H N -3.625 115.025 119.070 -0.700 0.000 3.014 1270 H HA 0.672 5.205 4.556 -0.038 0.000 0.337 1270 H C -0.550 174.127 175.328 -1.085 0.000 1.320 1270 H CA -0.380 55.106 56.048 -0.936 0.000 1.128 1270 H CB 0.999 30.526 29.762 -0.392 0.000 1.862 1270 H HN 0.096 nan 8.280 nan 0.000 0.536 1271 A N 1.884 124.303 122.820 -0.669 0.000 2.425 1271 A HA 0.419 4.716 4.320 -0.037 0.000 0.249 1271 A C -2.328 175.194 177.584 -0.104 0.000 1.084 1271 A CA -1.151 50.722 52.037 -0.273 0.000 0.781 1271 A CB -0.512 18.500 19.000 0.019 0.000 1.019 1271 A HN 0.507 nan 8.150 nan 0.000 0.490 1272 P HA 0.241 nan 4.420 nan 0.000 0.271 1272 P C -2.530 174.756 177.300 -0.023 0.000 1.233 1272 P CA -1.069 61.888 63.100 -0.237 0.000 0.789 1272 P CB -0.531 30.767 31.700 -0.671 0.000 0.951 1273 P HA -0.009 nan 4.420 nan 0.000 0.263 1273 P C 1.065 178.452 177.300 0.144 0.000 1.175 1273 P CA 1.590 64.710 63.100 0.034 0.000 0.761 1273 P CB -0.161 31.547 31.700 0.012 0.000 0.794 1274 G N 0.879 109.680 108.800 0.000 0.000 2.212 1274 G HA2 -0.237 3.701 3.960 -0.037 0.000 0.266 1274 G HA3 -0.237 3.701 3.960 -0.037 0.000 0.266 1274 G C 0.085 174.773 174.900 -0.354 0.000 0.978 1274 G CA 0.199 45.224 45.100 -0.125 0.000 0.632 1274 G HN 0.664 nan 8.290 nan 0.000 0.537 1275 H N -1.973 116.936 119.070 -0.267 0.000 2.676 1275 H HA 0.770 5.306 4.556 -0.033 0.000 0.352 1275 H C 0.670 175.690 175.328 -0.514 0.000 1.193 1275 H CA -0.370 55.523 56.048 -0.259 0.000 1.243 1275 H CB 1.281 31.038 29.762 -0.008 0.000 1.751 1275 H HN 0.306 nan 8.280 nan 0.000 0.567 1276 H N -1.524 117.673 119.070 0.212 0.000 3.233 1276 H HA 0.337 4.873 4.556 -0.033 0.000 0.263 1276 H C -0.405 175.036 175.328 0.188 0.000 1.168 1276 H CA 0.275 56.417 56.048 0.156 0.000 1.159 1276 H CB 0.845 30.660 29.762 0.088 0.000 1.593 1276 H HN 0.528 nan 8.280 nan 0.000 0.580 1277 S N -0.628 115.255 115.700 0.306 0.000 2.611 1277 S HA 0.619 5.066 4.470 -0.037 0.000 0.268 1277 S C -1.470 173.289 174.600 0.266 0.000 1.156 1277 S CA -0.897 57.462 58.200 0.264 0.000 0.817 1277 S CB 1.942 65.259 63.200 0.195 0.000 1.122 1277 S HN -0.084 nan 8.310 nan 0.000 0.466 1278 V N 1.230 121.262 119.914 0.198 0.000 2.638 1278 V HA 0.547 4.645 4.120 -0.037 0.000 0.306 1278 V C -1.044 175.039 176.094 -0.018 0.000 1.052 1278 V CA -0.580 61.814 62.300 0.157 0.000 0.885 1278 V CB 1.554 33.507 31.823 0.217 0.000 0.999 1278 V HN 0.867 nan 8.190 nan 0.000 0.424 1279 I N 3.637 124.138 120.570 -0.115 0.000 2.355 1279 I HA 0.489 4.637 4.170 -0.037 0.000 0.288 1279 I C 0.883 176.791 176.117 -0.349 0.000 0.999 1279 I CA -0.401 60.700 61.300 -0.332 0.000 1.163 1279 I CB 1.761 39.511 38.000 -0.417 0.000 1.316 1279 I HN 0.736 nan 8.210 nan 0.000 0.454 1280 G N 6.455 115.074 108.800 -0.301 0.000 2.394 1280 G HA2 0.276 4.214 3.960 -0.037 0.000 0.298 1280 G HA3 0.276 4.214 3.960 -0.037 0.000 0.298 1280 G C 0.023 174.754 174.900 -0.283 0.000 1.087 1280 G CA -0.478 44.473 45.100 -0.248 0.000 1.035 1280 G HN 0.416 nan 8.290 nan 0.000 0.420 1281 R N 2.720 122.973 120.500 -0.412 0.000 2.410 1281 R HA 0.333 4.650 4.340 -0.037 0.000 0.288 1281 R C -2.116 174.136 176.300 -0.080 0.000 1.051 1281 R CA -1.547 54.382 56.100 -0.285 0.000 1.021 1281 R CB 1.543 31.570 30.300 -0.454 0.000 1.032 1281 R HN 0.349 nan 8.270 nan 0.000 0.481 1288 A N -0.516 122.213 122.820 -0.153 0.000 1.956 1288 A HA 0.362 4.660 4.320 -0.037 0.000 0.212 1288 A C -0.119 176.944 177.584 -0.868 0.000 1.188 1288 A CA 1.183 52.920 52.037 -0.500 0.000 0.675 1288 A CB 0.126 18.838 19.000 -0.481 0.000 0.845 1288 A HN 0.518 nan 8.150 nan 0.000 0.455 1289 Y N -2.143 118.221 120.300 0.106 0.000 2.581 1289 Y HA 0.633 5.161 4.550 -0.037 0.000 0.345 1289 Y C 0.378 176.342 175.900 0.107 0.000 1.036 1289 Y CA -1.264 56.909 58.100 0.121 0.000 1.042 1289 Y CB 1.259 39.823 38.460 0.174 0.000 1.289 1289 Y HN 0.175 nan 8.280 nan 0.000 0.471 1290 A N 1.546 124.525 122.820 0.265 0.000 2.445 1290 A HA 0.496 4.794 4.320 -0.037 0.000 0.242 1290 A C -0.238 177.428 177.584 0.138 0.000 1.075 1290 A CA -0.367 51.728 52.037 0.096 0.000 0.777 1290 A CB -0.057 18.980 19.000 0.062 0.000 1.013 1290 A HN 0.710 nan 8.150 nan 0.000 0.493 1291 E N 1.208 121.383 120.200 -0.042 0.000 2.293 1291 E HA 0.559 4.887 4.350 -0.037 0.000 0.270 1291 E C -2.008 174.479 176.600 -0.188 0.000 0.879 1291 E CA -0.582 55.862 56.400 0.074 0.000 0.756 1291 E CB 1.285 31.102 29.700 0.194 0.000 1.208 1291 E HN 0.553 nan 8.360 nan 0.000 0.428 1292 Y N 1.069 121.422 120.300 0.089 0.000 2.328 1292 Y HA 0.413 4.940 4.550 -0.037 0.000 0.337 1292 Y C -0.438 175.432 175.900 -0.050 0.000 0.966 1292 Y CA -0.968 57.154 58.100 0.036 0.000 1.136 1292 Y CB 2.110 40.623 38.460 0.089 0.000 1.170 1292 Y HN 0.308 nan 8.280 nan 0.000 0.470 1293 V N 5.526 125.380 119.914 -0.099 0.000 2.540 1293 V HA 0.583 4.681 4.120 -0.037 0.000 0.302 1293 V C -0.165 175.748 176.094 -0.301 0.000 1.035 1293 V CA -0.914 61.151 62.300 -0.391 0.000 0.873 1293 V CB 1.516 32.908 31.823 -0.718 0.000 0.992 1293 V HN 0.684 nan 8.190 nan 0.000 0.428 1294 I N 0.618 120.981 120.570 -0.345 0.000 2.892 1294 I HA 0.614 4.762 4.170 -0.037 0.000 0.306 1294 I C -0.673 175.187 176.117 -0.430 0.000 1.078 1294 I CA -0.770 60.401 61.300 -0.216 0.000 1.032 1294 I CB 2.366 40.346 38.000 -0.033 0.000 1.229 1294 I HN 0.470 nan 8.210 nan 0.000 0.435 1295 Y N 1.650 121.987 120.300 0.063 0.000 2.500 1295 Y HA 0.458 4.985 4.550 -0.038 0.000 0.246 1295 Y C 0.335 176.278 175.900 0.072 0.000 1.146 1295 Y CA -0.411 57.729 58.100 0.067 0.000 1.230 1295 Y CB 0.724 39.223 38.460 0.066 0.000 1.214 1295 Y HN 0.382 nan 8.280 nan 0.000 0.526 1296 R N -0.685 119.914 120.500 0.166 0.000 2.575 1296 R HA 0.385 4.703 4.340 -0.037 0.000 0.293 1296 R C 1.102 177.468 176.300 0.110 0.000 0.983 1296 R CA -0.311 55.867 56.100 0.130 0.000 0.887 1296 R CB 1.502 31.873 30.300 0.119 0.000 1.184 1296 R HN 0.235 nan 8.270 nan 0.000 0.445 1297 G N 1.724 110.601 108.800 0.129 0.000 2.450 1297 G HA2 -0.273 3.665 3.960 -0.037 0.000 0.220 1297 G HA3 -0.273 3.665 3.960 -0.037 0.000 0.220 1297 G C 0.601 175.622 174.900 0.203 0.000 1.130 1297 G CA 0.671 45.882 45.100 0.185 0.000 0.760 1297 G HN 0.583 nan 8.290 nan 0.000 0.557 1298 E N 0.581 120.880 120.200 0.165 0.000 2.515 1298 E HA -0.006 4.322 4.350 -0.037 0.000 0.201 1298 E C 2.020 178.711 176.600 0.152 0.000 1.071 1298 E CA 0.364 56.876 56.400 0.186 0.000 0.880 1298 E CB -0.124 29.651 29.700 0.126 0.000 0.828 1298 E HN 0.504 nan 8.360 nan 0.000 0.540 1299 Q N -0.030 119.823 119.800 0.089 0.000 2.365 1299 Q HA 0.299 4.617 4.340 -0.037 0.000 0.203 1299 Q C -0.313 175.737 176.000 0.084 0.000 0.929 1299 Q CA 0.085 55.895 55.803 0.012 0.000 0.948 1299 Q CB 0.540 29.267 28.738 -0.020 0.000 1.043 1299 Q HN 0.218 nan 8.270 nan 0.000 0.505 1300 A N 0.219 123.130 122.820 0.152 0.000 2.449 1300 A HA 0.532 4.830 4.320 -0.037 0.000 0.302 1300 A C -2.046 175.606 177.584 0.113 0.000 1.048 1300 A CA -0.527 51.479 52.037 -0.052 0.000 0.708 1300 A CB 0.947 19.486 19.000 -0.768 0.000 1.274 1300 A HN 0.251 nan 8.150 nan 0.000 0.410 1301 Y N 3.792 123.821 120.300 -0.451 0.000 2.352 1301 Y HA 0.586 5.115 4.550 -0.034 0.000 0.339 1301 Y C -2.186 173.616 175.900 -0.164 0.000 0.992 1301 Y CA -2.306 55.509 58.100 -0.474 0.000 1.100 1301 Y CB 2.515 40.253 38.460 -1.204 0.000 1.192 1301 Y HN 0.474 nan 8.280 nan 0.000 0.458 1302 P HA 0.037 nan 4.420 nan 0.000 0.230 1302 P C 0.111 177.239 177.300 -0.287 0.000 1.791 1302 P CA 0.287 63.237 63.100 -0.250 0.000 1.020 1302 P CB 0.687 32.159 31.700 -0.379 0.000 1.977 1303 E N 0.950 121.064 120.200 -0.143 0.000 2.048 1303 E HA -0.165 4.163 4.350 -0.037 0.000 0.202 1303 E C -0.054 176.307 176.600 -0.399 0.000 1.021 1303 E CA 1.708 57.944 56.400 -0.274 0.000 0.825 1303 E CB -0.299 29.040 29.700 -0.601 0.000 0.756 1303 E HN 0.483 nan 8.360 nan 0.000 0.454 1304 Y N -1.026 119.305 120.300 0.052 0.000 2.391 1304 Y HA 0.378 4.905 4.550 -0.037 0.000 0.341 1304 Y C -0.252 175.692 175.900 0.073 0.000 0.965 1304 Y CA -1.057 57.087 58.100 0.073 0.000 1.067 1304 Y CB 1.441 39.977 38.460 0.128 0.000 1.199 1304 Y HN -0.123 nan 8.280 nan 0.000 0.450 1305 L N 5.288 126.627 121.223 0.193 0.000 2.265 1305 L HA 0.615 4.933 4.340 -0.037 0.000 0.289 1305 L C -1.139 175.801 176.870 0.117 0.000 1.033 1305 L CA -0.387 54.526 54.840 0.121 0.000 0.814 1305 L CB 0.174 42.263 42.059 0.051 0.000 1.203 1305 L HN 0.529 nan 8.230 nan 0.000 0.423 1306 I N 4.678 125.316 120.570 0.114 0.000 2.330 1306 I HA 0.336 4.484 4.170 -0.037 0.000 0.289 1306 I C -0.168 176.031 176.117 0.137 0.000 1.001 1306 I CA -0.313 61.027 61.300 0.067 0.000 1.193 1306 I CB 1.524 39.511 38.000 -0.021 0.000 1.345 1306 I HN 0.533 nan 8.210 nan 0.000 0.461 1307 T N 6.300 120.911 114.554 0.095 0.000 2.767 1307 T HA 0.602 4.930 4.350 -0.037 0.000 0.284 1307 T C -0.830 173.903 174.700 0.055 0.000 0.973 1307 T CA -0.426 61.710 62.100 0.060 0.000 0.996 1307 T CB 0.698 69.582 68.868 0.026 0.000 0.927 1307 T HN 0.542 nan 8.240 nan 0.000 0.456 1308 Y N 0.486 120.684 120.300 -0.170 0.000 2.656 1308 Y HA 0.687 5.215 4.550 -0.036 0.000 0.334 1308 Y C -1.347 174.466 175.900 -0.145 0.000 1.179 1308 Y CA -1.493 56.494 58.100 -0.188 0.000 1.050 1308 Y CB 1.222 39.534 38.460 -0.247 0.000 1.308 1308 Y HN 0.443 nan 8.280 nan 0.000 0.456 1309 Q N 2.660 122.435 119.800 -0.042 0.000 2.348 1309 Q HA 0.624 4.942 4.340 -0.037 0.000 0.271 1309 Q C -0.616 175.509 176.000 0.209 0.000 1.067 1309 Q CA -1.280 54.504 55.803 -0.031 0.000 0.839 1309 Q CB 3.180 31.942 28.738 0.040 0.000 1.354 1309 Q HN 0.750 nan 8.270 nan 0.000 0.447 1310 I N -1.753 118.884 120.570 0.111 0.000 2.638 1310 I HA 0.321 4.469 4.170 -0.037 0.000 0.286 1310 I C -0.447 175.820 176.117 0.250 0.000 1.088 1310 I CA -0.377 60.947 61.300 0.039 0.000 1.397 1310 I CB 0.496 38.270 38.000 -0.377 0.000 1.414 1310 I HN 0.428 nan 8.210 nan 0.000 0.566 1311 M N 4.859 124.586 119.600 0.212 0.000 2.318 1311 M HA 0.352 4.809 4.480 -0.037 0.000 0.347 1311 M C -0.128 176.192 176.300 0.034 0.000 1.175 1311 M CA -0.475 54.906 55.300 0.134 0.000 1.075 1311 M CB 1.573 34.212 32.600 0.065 0.000 1.614 1311 M HN 0.567 nan 8.290 nan 0.000 0.456 1312 K N 3.718 123.864 120.400 -0.424 0.000 2.312 1312 K HA 0.345 4.643 4.320 -0.037 0.000 0.287 1312 K C -2.325 174.112 176.600 -0.272 0.000 1.062 1312 K CA -1.429 54.405 56.287 -0.756 0.000 0.934 1312 K CB 0.566 32.371 32.500 -1.159 0.000 1.027 1312 K HN 0.275 nan 8.250 nan 0.000 0.478 1313 P HA -0.080 nan 4.420 nan 0.000 0.269 1313 P C -0.624 176.622 177.300 -0.090 0.000 1.211 1313 P CA 0.112 63.166 63.100 -0.077 0.000 0.781 1313 P CB 0.508 32.184 31.700 -0.040 0.000 0.877 1314 E N 0.000 120.163 120.200 -0.061 0.000 2.725 1314 E HA 0.000 4.328 4.350 -0.037 0.000 0.291 1314 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 1314 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 1314 E HN 0.000 nan 8.360 nan 0.000 0.440