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 1qg3_1_B DATA FIRST_RESID 1127 DATA SEQUENCE LGAPQNPNAK AAGSRKIHFN WLPPSGKPMG YRVKYWIQGD SESEAHLLDS DATA SEQUENCE KVPSVELTNL YPYCDYEMKV CAYGAQGEGP YSSLVSCRTH QEVPSEPGRL DATA SEQUENCE AFNVVSSTVT QLSWAEPAET NGEITAYEVC YGLVNDDNRP IGPMKKVLVD DATA SEQUENCE NPKNRMLLIE NLRESQPYRY TVKARNGAGW GPEREAIINL ATQP 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 1127 L HA 0.000 nan 4.340 nan 0.000 0.249 1127 L C 0.000 176.869 176.870 -0.002 0.000 1.165 1127 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 1127 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 1128 G N 2.402 111.207 108.800 0.007 0.000 2.621 1128 G HA2 0.626 4.586 3.960 -0.001 0.000 0.271 1128 G HA3 0.626 4.586 3.960 -0.001 0.000 0.271 1128 G C -0.414 174.494 174.900 0.014 0.000 1.236 1128 G CA -0.095 45.014 45.100 0.015 0.000 0.958 1128 G HN 1.060 nan 8.290 nan 0.000 0.512 1129 A N 0.232 123.064 122.820 0.020 0.000 2.310 1129 A HA 0.700 5.020 4.320 -0.001 0.000 0.299 1129 A C -2.300 175.301 177.584 0.028 0.000 1.147 1129 A CA -1.284 50.761 52.037 0.014 0.000 0.818 1129 A CB 0.797 19.817 19.000 0.032 0.000 1.096 1129 A HN 0.439 nan 8.150 nan 0.000 0.495 1130 P HA 0.152 nan 4.420 nan 0.000 0.268 1130 P C -0.448 176.884 177.300 0.052 0.000 1.205 1130 P CA 0.151 63.267 63.100 0.027 0.000 0.771 1130 P CB 0.552 32.142 31.700 -0.184 0.000 0.858 1131 Q N 1.908 121.761 119.800 0.089 0.000 2.333 1131 Q HA 0.256 4.596 4.340 -0.001 0.000 0.266 1131 Q C 0.164 176.226 176.000 0.102 0.000 1.053 1131 Q CA -0.769 55.083 55.803 0.083 0.000 0.890 1131 Q CB 0.461 29.237 28.738 0.063 0.000 1.337 1131 Q HN 0.384 nan 8.270 nan 0.000 0.474 1132 N N 0.419 119.172 118.700 0.089 0.000 2.725 1132 N HA -0.127 4.612 4.740 -0.001 0.000 0.251 1132 N C -2.553 173.037 175.510 0.134 0.000 1.031 1132 N CA 0.150 53.254 53.050 0.090 0.000 0.720 1132 N CB -0.375 38.148 38.487 0.060 0.000 0.930 1132 N HN 0.253 nan 8.380 nan 0.000 0.543 1133 P HA 0.221 nan 4.420 nan 0.000 0.275 1133 P C -0.980 176.503 177.300 0.305 0.000 1.228 1133 P CA -0.034 63.258 63.100 0.319 0.000 0.786 1133 P CB 0.769 32.714 31.700 0.408 0.000 0.927 1134 N N 0.010 118.941 118.700 0.385 0.000 2.431 1134 N HA 0.569 5.309 4.740 -0.001 0.000 0.275 1134 N C -1.867 173.817 175.510 0.291 0.000 1.091 1134 N CA -0.967 52.230 53.050 0.245 0.000 0.922 1134 N CB 1.360 39.929 38.487 0.136 0.000 1.666 1134 N HN 0.372 nan 8.380 nan 0.000 0.484 1135 A N 1.084 123.982 122.820 0.129 0.000 2.337 1135 A HA 0.870 5.190 4.320 -0.001 0.000 0.331 1135 A C -0.701 176.904 177.584 0.036 0.000 1.137 1135 A CA -0.563 51.512 52.037 0.062 0.000 0.807 1135 A CB 1.291 20.208 19.000 -0.138 0.000 1.250 1135 A HN 0.650 nan 8.150 nan 0.000 0.468 1136 K N 0.475 120.902 120.400 0.045 0.000 2.535 1136 K HA 0.620 4.939 4.320 -0.001 0.000 0.251 1136 K C -0.506 176.084 176.600 -0.017 0.000 0.942 1136 K CA 0.047 56.350 56.287 0.026 0.000 0.798 1136 K CB 1.827 34.374 32.500 0.078 0.000 1.267 1136 K HN 1.105 nan 8.250 nan 0.000 0.434 1137 A N 2.268 125.017 122.820 -0.117 0.000 2.546 1137 A HA 0.499 4.819 4.320 -0.001 0.000 0.243 1137 A C -0.322 177.209 177.584 -0.089 0.000 1.063 1137 A CA 0.571 52.453 52.037 -0.259 0.000 0.757 1137 A CB -0.131 18.417 19.000 -0.753 0.000 0.991 1137 A HN 0.693 nan 8.150 nan 0.000 0.503 1138 A N 3.249 126.061 122.820 -0.013 0.000 2.605 1138 A HA 0.716 5.036 4.320 -0.001 0.000 0.293 1138 A C 0.678 178.317 177.584 0.092 0.000 1.216 1138 A CA 0.441 52.519 52.037 0.069 0.000 0.742 1138 A CB -0.115 18.911 19.000 0.043 0.000 1.170 1138 A HN 2.911 nan 8.150 nan 0.000 0.443 1139 G N 0.798 109.703 108.800 0.175 0.000 2.681 1139 G HA2 0.132 4.091 3.960 -0.001 0.000 0.220 1139 G HA3 0.132 4.091 3.960 -0.001 0.000 0.220 1139 G C 0.363 175.365 174.900 0.170 0.000 1.353 1139 G CA -0.070 45.107 45.100 0.129 0.000 0.872 1139 G HN 1.997 nan 8.290 nan 0.000 0.557 1140 S N 0.067 115.822 115.700 0.092 0.000 2.499 1140 S HA 0.489 4.959 4.470 -0.001 0.000 0.275 1140 S C 1.309 175.941 174.600 0.053 0.000 1.257 1140 S CA 0.891 59.141 58.200 0.083 0.000 1.050 1140 S CB -0.028 63.201 63.200 0.048 0.000 0.937 1140 S HN 1.303 nan 8.310 nan 0.000 0.490 1141 R N 1.674 122.210 120.500 0.061 0.000 3.516 1141 R HA -0.160 4.180 4.340 -0.001 0.000 0.271 1141 R C -0.651 175.629 176.300 -0.032 0.000 1.098 1141 R CA 1.021 57.135 56.100 0.023 0.000 0.732 1141 R CB -1.752 28.551 30.300 0.006 0.000 1.152 1141 R HN 0.646 nan 8.270 nan 0.000 0.455 1142 K N 0.080 120.458 120.400 -0.037 0.000 2.508 1142 K HA 0.628 4.948 4.320 -0.001 0.000 0.260 1142 K C -0.662 175.878 176.600 -0.099 0.000 0.949 1142 K CA -0.864 55.377 56.287 -0.077 0.000 0.834 1142 K CB 2.183 34.666 32.500 -0.028 0.000 1.365 1142 K HN -0.048 nan 8.250 nan 0.000 0.437 1143 I N 1.399 121.893 120.570 -0.127 0.000 2.569 1143 I HA 0.157 4.327 4.170 -0.001 0.000 0.290 1143 I C -1.059 175.054 176.117 -0.006 0.000 1.088 1143 I CA -0.810 60.428 61.300 -0.103 0.000 1.047 1143 I CB 1.948 39.823 38.000 -0.208 0.000 1.237 1143 I HN 0.603 nan 8.210 nan 0.000 0.421 1144 H N 6.394 125.444 119.070 -0.034 0.000 2.652 1144 H HA 0.389 4.945 4.556 -0.001 0.000 0.298 1144 H C -1.595 173.803 175.328 0.116 0.000 1.076 1144 H CA -0.150 55.905 56.048 0.012 0.000 1.360 1144 H CB 0.641 30.398 29.762 -0.008 0.000 1.421 1144 H HN 0.334 nan 8.280 nan 0.000 0.464 1145 F N 6.445 126.161 119.950 -0.390 0.000 2.449 1145 F HA 0.383 4.909 4.527 -0.001 0.000 0.342 1145 F C -1.299 174.328 175.800 -0.288 0.000 1.127 1145 F CA -1.120 56.758 58.000 -0.202 0.000 0.975 1145 F CB 0.485 39.472 39.000 -0.022 0.000 1.146 1145 F HN 0.787 nan 8.300 nan 0.000 0.444 1146 N N 3.896 122.411 118.700 -0.307 0.000 2.509 1146 N HA 0.769 5.508 4.740 -0.001 0.000 0.280 1146 N C -1.669 173.652 175.510 -0.316 0.000 1.306 1146 N CA -0.731 51.913 53.050 -0.677 0.000 0.782 1146 N CB 1.632 39.790 38.487 -0.549 0.000 1.493 1146 N HN 0.652 nan 8.380 nan 0.000 0.498 1147 W N -1.849 119.184 121.300 -0.445 0.000 2.895 1147 W HA 0.652 5.311 4.660 -0.000 0.000 0.377 1147 W C -2.182 174.178 176.519 -0.267 0.000 1.191 1147 W CA -1.189 55.956 57.345 -0.333 0.000 1.179 1147 W CB 0.792 29.992 29.460 -0.433 0.000 1.469 1147 W HN 0.397 nan 8.180 nan 0.000 0.577 1148 L N 2.255 123.519 121.223 0.070 0.000 2.309 1148 L HA 0.506 4.845 4.340 -0.001 0.000 0.282 1148 L C -2.029 174.915 176.870 0.122 0.000 1.036 1148 L CA -1.981 52.865 54.840 0.009 0.000 0.806 1148 L CB 1.229 43.305 42.059 0.029 0.000 1.220 1148 L HN 0.013 nan 8.230 nan 0.000 0.429 1149 P HA 0.024 nan 4.420 nan 0.000 0.265 1149 P C -2.307 175.096 177.300 0.171 0.000 1.187 1149 P CA -0.548 62.679 63.100 0.212 0.000 0.766 1149 P CB -0.088 31.704 31.700 0.153 0.000 0.820 1150 P HA 0.097 nan 4.420 nan 0.000 0.297 1150 P C -0.789 176.553 177.300 0.069 0.000 1.303 1150 P CA -0.273 62.894 63.100 0.111 0.000 0.753 1150 P CB 0.537 32.296 31.700 0.099 0.000 1.281 1151 S N -1.163 114.564 115.700 0.044 0.000 2.523 1151 S HA 0.584 5.054 4.470 -0.001 0.000 0.275 1151 S C 0.642 175.253 174.600 0.018 0.000 1.281 1151 S CA 0.416 58.633 58.200 0.028 0.000 1.050 1151 S CB 0.157 63.371 63.200 0.023 0.000 0.937 1151 S HN 1.038 nan 8.310 nan 0.000 0.492 1152 G N 2.628 111.435 108.800 0.011 0.000 2.342 1152 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.220 1152 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.220 1152 G C -1.624 173.270 174.900 -0.009 0.000 1.243 1152 G CA -1.060 44.039 45.100 -0.000 0.000 1.083 1152 G HN 0.585 nan 8.290 nan 0.000 0.500 1153 K N 2.254 122.641 120.400 -0.023 0.000 2.432 1153 K HA 0.387 4.707 4.320 -0.001 0.000 0.226 1153 K C -2.468 174.086 176.600 -0.077 0.000 1.057 1153 K CA -1.272 54.993 56.287 -0.037 0.000 1.034 1153 K CB 1.876 34.361 32.500 -0.026 0.000 1.561 1153 K HN 0.403 nan 8.250 nan 0.000 0.492 1154 P HA 0.140 nan 4.420 nan 0.000 0.281 1154 P C 0.009 177.116 177.300 -0.322 0.000 1.252 1154 P CA -0.248 62.690 63.100 -0.270 0.000 0.778 1154 P CB 1.227 32.731 31.700 -0.327 0.000 0.895 1155 M N 1.301 120.681 119.600 -0.367 0.000 2.510 1155 M HA 0.239 4.719 4.480 -0.001 0.000 0.256 1155 M C 1.005 177.024 176.300 -0.469 0.000 1.132 1155 M CA 0.774 55.920 55.300 -0.256 0.000 1.105 1155 M CB 0.281 32.877 32.600 -0.007 0.000 1.375 1155 M HN 0.639 nan 8.290 nan 0.000 0.477 1156 G N -1.030 107.079 108.800 -1.151 0.000 2.340 1156 G HA2 0.441 4.401 3.960 -0.001 0.000 0.299 1156 G HA3 0.441 4.401 3.960 -0.001 0.000 0.299 1156 G C -2.266 171.579 174.900 -1.757 0.000 1.291 1156 G CA -0.754 43.592 45.100 -1.258 0.000 0.841 1156 G HN 0.065 nan 8.290 nan 0.000 0.500 1157 Y N -0.662 119.375 120.300 -0.437 0.000 2.524 1157 Y HA 0.743 5.293 4.550 -0.001 0.000 0.347 1157 Y C 0.245 176.230 175.900 0.142 0.000 1.005 1157 Y CA -0.915 57.090 58.100 -0.159 0.000 1.025 1157 Y CB 2.467 40.927 38.460 -0.000 0.000 1.275 1157 Y HN 0.661 nan 8.280 nan 0.000 0.460 1158 R N 2.015 122.670 120.500 0.258 0.000 2.343 1158 R HA 0.791 5.131 4.340 -0.001 0.000 0.320 1158 R C -2.109 174.312 176.300 0.202 0.000 0.956 1158 R CA -0.535 55.720 56.100 0.258 0.000 0.836 1158 R CB 1.095 31.533 30.300 0.230 0.000 1.151 1158 R HN 0.581 nan 8.270 nan 0.000 0.450 1159 V N 4.703 124.775 119.914 0.262 0.000 2.435 1159 V HA 0.363 4.483 4.120 -0.001 0.000 0.290 1159 V C -0.250 176.107 176.094 0.438 0.000 1.030 1159 V CA -0.624 61.869 62.300 0.321 0.000 0.881 1159 V CB 1.639 33.666 31.823 0.340 0.000 0.983 1159 V HN 0.730 nan 8.190 nan 0.000 0.445 1160 K N 4.561 125.244 120.400 0.473 0.000 2.292 1160 K HA 0.646 4.966 4.320 -0.001 0.000 0.257 1160 K C -1.674 175.247 176.600 0.535 0.000 0.940 1160 K CA -0.598 55.955 56.287 0.444 0.000 0.811 1160 K CB 1.613 34.304 32.500 0.318 0.000 1.120 1160 K HN 0.725 nan 8.250 nan 0.000 0.428 1161 Y N 1.105 121.640 120.300 0.392 0.000 2.571 1161 Y HA 0.756 5.306 4.550 -0.001 0.000 0.341 1161 Y C -1.718 174.487 175.900 0.508 0.000 1.076 1161 Y CA -1.333 56.902 58.100 0.225 0.000 1.029 1161 Y CB 0.855 39.347 38.460 0.054 0.000 1.308 1161 Y HN 0.692 nan 8.280 nan 0.000 0.461 1162 W N 1.446 122.883 121.300 0.228 0.000 3.066 1162 W HA 0.744 5.404 4.660 -0.001 0.000 0.330 1162 W C -2.232 174.354 176.519 0.111 0.000 1.253 1162 W CA -1.874 55.545 57.345 0.124 0.000 1.187 1162 W CB 0.685 30.108 29.460 -0.061 0.000 1.434 1162 W HN 0.650 nan 8.180 nan 0.000 0.572 1163 I N 3.111 123.730 120.570 0.082 0.000 2.587 1163 I HA -0.050 4.120 4.170 -0.001 0.000 0.284 1163 I C 1.012 177.049 176.117 -0.134 0.000 1.134 1163 I CA 0.029 61.110 61.300 -0.366 0.000 1.410 1163 I CB 0.752 38.547 38.000 -0.341 0.000 1.392 1163 I HN 0.565 nan 8.210 nan 0.000 0.545 1164 Q N 5.012 124.657 119.800 -0.258 0.000 2.283 1164 Q HA 0.072 4.412 4.340 -0.001 0.000 0.301 1164 Q C 1.115 177.096 176.000 -0.032 0.000 1.063 1164 Q CA 1.288 57.023 55.803 -0.114 0.000 0.952 1164 Q CB 0.371 29.010 28.738 -0.166 0.000 1.166 1164 Q HN 0.974 nan 8.270 nan 0.000 0.381 1165 G N 3.220 112.057 108.800 0.062 0.000 2.213 1165 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.236 1165 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.236 1165 G C -0.550 174.364 174.900 0.023 0.000 0.991 1165 G CA 0.091 45.203 45.100 0.021 0.000 0.629 1165 G HN 0.670 nan 8.290 nan 0.000 0.517 1166 D N 0.226 120.672 120.400 0.076 0.000 2.268 1166 D HA 0.580 5.220 4.640 -0.001 0.000 0.249 1166 D C 0.448 176.704 176.300 -0.072 0.000 1.008 1166 D CA 0.306 54.313 54.000 0.013 0.000 0.939 1166 D CB 1.469 42.284 40.800 0.025 0.000 1.170 1166 D HN 0.188 nan 8.370 nan 0.000 0.468 1167 S N 0.180 115.789 115.700 -0.152 0.000 2.549 1167 S HA -0.036 4.433 4.470 -0.001 0.000 0.283 1167 S C 0.994 175.319 174.600 -0.460 0.000 1.320 1167 S CA -0.235 57.809 58.200 -0.261 0.000 1.058 1167 S CB 0.421 63.506 63.200 -0.191 0.000 0.882 1167 S HN 0.350 nan 8.310 nan 0.000 0.498 1168 E N 2.751 122.536 120.200 -0.692 0.000 2.396 1168 E HA -0.116 4.233 4.350 -0.001 0.000 0.200 1168 E C 1.726 178.012 176.600 -0.524 0.000 1.023 1168 E CA 0.778 56.602 56.400 -0.960 0.000 0.857 1168 E CB -0.102 29.016 29.700 -0.969 0.000 0.775 1168 E HN 0.655 nan 8.360 nan 0.000 0.525 1169 S N 0.587 116.071 115.700 -0.359 0.000 2.447 1169 S HA -0.113 4.357 4.470 -0.001 0.000 0.233 1169 S C 1.384 175.847 174.600 -0.228 0.000 1.006 1169 S CA 0.764 58.819 58.200 -0.242 0.000 0.957 1169 S CB 0.110 63.203 63.200 -0.179 0.000 0.773 1169 S HN 0.157 nan 8.310 nan 0.000 0.507 1170 E N 1.051 121.098 120.200 -0.255 0.000 2.451 1170 E HA 0.326 4.676 4.350 -0.001 0.000 0.194 1170 E C 0.219 176.630 176.600 -0.316 0.000 1.027 1170 E CA -0.081 56.180 56.400 -0.231 0.000 0.914 1170 E CB 0.520 30.133 29.700 -0.144 0.000 1.054 1170 E HN 0.528 nan 8.360 nan 0.000 0.461 1171 A N 1.218 123.849 122.820 -0.316 0.000 2.351 1171 A HA 0.255 4.574 4.320 -0.001 0.000 0.257 1171 A C -0.061 177.268 177.584 -0.425 0.000 1.087 1171 A CA -0.242 51.652 52.037 -0.240 0.000 0.798 1171 A CB 0.327 19.234 19.000 -0.155 0.000 1.033 1171 A HN 0.139 nan 8.150 nan 0.000 0.488 1172 H N 0.689 119.589 119.070 -0.284 0.000 2.479 1172 H HA 0.517 5.073 4.556 -0.001 0.000 0.335 1172 H C -0.922 174.309 175.328 -0.161 0.000 1.142 1172 H CA -0.292 55.544 56.048 -0.353 0.000 1.234 1172 H CB 1.330 30.632 29.762 -0.766 0.000 1.503 1172 H HN 0.491 nan 8.280 nan 0.000 0.510 1173 L N 3.849 125.160 121.223 0.146 0.000 2.325 1173 L HA 0.428 4.768 4.340 -0.001 0.000 0.281 1173 L C -0.440 176.594 176.870 0.273 0.000 1.004 1173 L CA -0.313 54.656 54.840 0.216 0.000 0.823 1173 L CB 1.530 43.677 42.059 0.146 0.000 1.236 1173 L HN 0.223 nan 8.230 nan 0.000 0.415 1174 L N 2.551 123.973 121.223 0.331 0.000 2.354 1174 L HA 0.577 4.917 4.340 -0.001 0.000 0.269 1174 L C -0.791 176.239 176.870 0.267 0.000 1.005 1174 L CA -0.544 54.472 54.840 0.294 0.000 0.819 1174 L CB 2.528 44.782 42.059 0.324 0.000 1.311 1174 L HN 0.575 nan 8.230 nan 0.000 0.423 1175 D N 0.969 121.511 120.400 0.237 0.000 2.252 1175 D HA 0.522 5.162 4.640 -0.001 0.000 0.245 1175 D C -1.453 175.009 176.300 0.270 0.000 1.009 1175 D CA 0.000 54.161 54.000 0.268 0.000 0.870 1175 D CB 2.413 43.344 40.800 0.219 0.000 1.251 1175 D HN 0.387 nan 8.370 nan 0.000 0.460 1176 S N 2.083 117.978 115.700 0.324 0.000 2.533 1176 S HA 0.332 4.801 4.470 -0.001 0.000 0.271 1176 S C -0.021 174.760 174.600 0.302 0.000 1.143 1176 S CA -0.592 57.787 58.200 0.298 0.000 0.891 1176 S CB 1.627 65.035 63.200 0.346 0.000 1.105 1176 S HN 0.316 nan 8.310 nan 0.000 0.468 1177 K N 1.429 121.951 120.400 0.204 0.000 2.356 1177 K HA 0.233 4.553 4.320 -0.001 0.000 0.195 1177 K C 0.533 177.241 176.600 0.179 0.000 1.037 1177 K CA 0.842 57.211 56.287 0.137 0.000 1.014 1177 K CB 0.138 32.691 32.500 0.087 0.000 0.815 1177 K HN 0.596 nan 8.250 nan 0.000 0.507 1178 V N -1.395 118.624 119.914 0.176 0.000 2.769 1178 V HA 0.496 4.616 4.120 -0.001 0.000 0.312 1178 V C -2.336 173.707 176.094 -0.084 0.000 1.058 1178 V CA -2.270 60.072 62.300 0.069 0.000 0.952 1178 V CB 1.753 33.551 31.823 -0.042 0.000 1.019 1178 V HN -0.100 nan 8.190 nan 0.000 0.445 1179 P HA 0.155 nan 4.420 nan 0.000 0.277 1179 P C 0.015 176.159 177.300 -1.927 0.000 1.617 1179 P CA 0.663 62.969 63.100 -1.322 0.000 0.829 1179 P CB 0.065 31.216 31.700 -0.915 0.000 1.774 1180 S N -1.018 113.868 115.700 -1.357 0.000 2.565 1180 S HA 0.551 5.021 4.470 -0.001 0.000 0.274 1180 S C -1.828 172.498 174.600 -0.456 0.000 1.144 1180 S CA -0.530 57.035 58.200 -1.057 0.000 0.849 1180 S CB 1.814 64.663 63.200 -0.584 0.000 1.103 1180 S HN -0.045 nan 8.310 nan 0.000 0.455 1181 V N 2.410 122.146 119.914 -0.297 0.000 3.204 1181 V HA 0.646 4.766 4.120 -0.001 0.000 0.298 1181 V C -1.800 174.281 176.094 -0.021 0.000 1.328 1181 V CA -0.559 61.723 62.300 -0.030 0.000 1.035 1181 V CB 2.254 34.171 31.823 0.156 0.000 1.095 1181 V HN 0.923 nan 8.190 nan 0.000 0.442 1182 E N 4.513 124.729 120.200 0.026 0.000 2.113 1182 E HA 0.444 4.794 4.350 -0.001 0.000 0.273 1182 E C -1.056 175.513 176.600 -0.052 0.000 0.924 1182 E CA -0.300 56.114 56.400 0.023 0.000 0.764 1182 E CB 1.638 31.365 29.700 0.044 0.000 1.104 1182 E HN 0.556 nan 8.360 nan 0.000 0.406 1183 L N 3.122 124.258 121.223 -0.145 0.000 2.281 1183 L HA 0.319 4.659 4.340 -0.001 0.000 0.285 1183 L C 0.940 177.677 176.870 -0.222 0.000 1.074 1183 L CA -0.314 54.333 54.840 -0.323 0.000 0.817 1183 L CB 0.561 42.243 42.059 -0.629 0.000 1.168 1183 L HN 0.468 nan 8.230 nan 0.000 0.434 1184 T N -1.240 113.223 114.554 -0.151 0.000 2.883 1184 T HA 0.388 4.737 4.350 -0.001 0.000 0.284 1184 T C 0.402 175.058 174.700 -0.074 0.000 1.041 1184 T CA -0.788 61.257 62.100 -0.091 0.000 1.007 1184 T CB 1.572 70.415 68.868 -0.041 0.000 1.220 1184 T HN 0.593 nan 8.240 nan 0.000 0.552 1185 N N 0.052 118.718 118.700 -0.057 0.000 2.747 1185 N HA -0.120 4.620 4.740 -0.001 0.000 0.249 1185 N C -0.336 175.139 175.510 -0.059 0.000 1.107 1185 N CA 0.487 53.502 53.050 -0.058 0.000 0.707 1185 N CB -1.692 36.767 38.487 -0.047 0.000 1.054 1185 N HN 0.673 nan 8.380 nan 0.000 0.555 1186 L N -0.472 120.721 121.223 -0.051 0.000 2.454 1186 L HA 0.341 4.680 4.340 -0.001 0.000 0.256 1186 L C 0.839 177.781 176.870 0.121 0.000 1.136 1186 L CA -0.671 54.196 54.840 0.045 0.000 0.804 1186 L CB 0.175 42.131 42.059 -0.173 0.000 1.181 1186 L HN -0.056 nan 8.230 nan 0.000 0.469 1187 Y N 0.903 121.371 120.300 0.280 0.000 2.299 1187 Y HA 0.238 4.787 4.550 -0.001 0.000 0.326 1187 Y C -1.850 174.174 175.900 0.207 0.000 1.164 1187 Y CA -1.983 56.245 58.100 0.213 0.000 1.234 1187 Y CB 0.327 38.904 38.460 0.195 0.000 1.219 1187 Y HN 0.307 nan 8.280 nan 0.000 0.497 1188 P HA -0.032 nan 4.420 nan 0.000 0.274 1188 P C -0.669 176.826 177.300 0.324 0.000 1.237 1188 P CA -0.176 63.080 63.100 0.259 0.000 0.793 1188 P CB 0.490 32.305 31.700 0.191 0.000 0.977 1189 Y N -0.957 119.419 120.300 0.126 0.000 3.054 1189 Y HA -0.254 4.296 4.550 -0.001 0.000 0.210 1189 Y C -0.468 175.478 175.900 0.078 0.000 1.212 1189 Y CA 0.177 58.331 58.100 0.089 0.000 1.118 1189 Y CB -1.553 36.946 38.460 0.065 0.000 1.292 1189 Y HN 0.553 nan 8.280 nan 0.000 0.533 1190 C N 2.366 121.692 119.300 0.043 0.000 2.498 1190 C HA 0.492 4.951 4.460 -0.001 0.000 0.316 1190 C C -0.261 174.667 174.990 -0.104 0.000 1.209 1190 C CA -1.012 57.966 59.018 -0.066 0.000 1.518 1190 C CB 0.586 28.342 27.740 0.026 0.000 2.147 1190 C HN 0.478 nan 8.230 nan 0.000 0.483 1191 D N 3.654 123.908 120.400 -0.243 0.000 2.351 1191 D HA 0.294 4.933 4.640 -0.001 0.000 0.251 1191 D C -0.948 175.152 176.300 -0.335 0.000 1.137 1191 D CA 0.685 54.562 54.000 -0.206 0.000 0.879 1191 D CB 0.785 41.461 40.800 -0.206 0.000 1.181 1191 D HN 0.591 nan 8.370 nan 0.000 0.448 1192 Y N 0.575 120.772 120.300 -0.172 0.000 2.499 1192 Y HA 0.274 4.823 4.550 -0.001 0.000 0.347 1192 Y C 0.662 176.336 175.900 -0.378 0.000 0.987 1192 Y CA -0.764 57.202 58.100 -0.224 0.000 1.044 1192 Y CB 1.963 40.337 38.460 -0.143 0.000 1.245 1192 Y HN 0.160 nan 8.280 nan 0.000 0.461 1193 E N 4.077 123.969 120.200 -0.514 0.000 2.227 1193 E HA 0.698 5.047 4.350 -0.001 0.000 0.268 1193 E C -0.988 174.999 176.600 -1.021 0.000 0.907 1193 E CA -0.950 54.987 56.400 -0.773 0.000 0.786 1193 E CB 2.470 31.607 29.700 -0.937 0.000 1.191 1193 E HN 0.648 nan 8.360 nan 0.000 0.411 1194 M N 0.151 119.285 119.600 -0.776 0.000 2.682 1194 M HA 0.568 5.048 4.480 -0.001 0.000 0.272 1194 M C -1.884 174.212 176.300 -0.339 0.000 1.232 1194 M CA -0.974 53.968 55.300 -0.598 0.000 0.849 1194 M CB 2.637 34.845 32.600 -0.654 0.000 1.695 1194 M HN 0.445 nan 8.290 nan 0.000 0.481 1195 K N 0.418 120.818 120.400 0.000 0.000 2.579 1195 K HA 0.848 5.168 4.320 -0.001 0.000 0.284 1195 K C -2.143 174.719 176.600 0.438 0.000 0.990 1195 K CA -0.964 55.468 56.287 0.242 0.000 0.880 1195 K CB 2.800 35.419 32.500 0.197 0.000 1.488 1195 K HN 0.656 nan 8.250 nan 0.000 0.425 1196 V N 0.456 120.566 119.914 0.327 0.000 3.049 1196 V HA 0.757 4.876 4.120 -0.001 0.000 0.309 1196 V C -1.347 174.616 176.094 -0.218 0.000 1.148 1196 V CA -0.336 61.936 62.300 -0.047 0.000 0.990 1196 V CB 1.617 32.869 31.823 -0.951 0.000 1.039 1196 V HN 1.185 nan 8.190 nan 0.000 0.430 1197 C N 3.981 123.028 119.300 -0.422 0.000 3.080 1197 C HA 1.027 5.487 4.460 -0.001 0.000 0.307 1197 C C 0.089 174.973 174.990 -0.177 0.000 1.311 1197 C CA -0.204 58.532 59.018 -0.469 0.000 1.533 1197 C CB 0.925 28.072 27.740 -0.988 0.000 1.970 1197 C HN 1.678 nan 8.230 nan 0.000 0.467 1198 A N 0.831 123.579 122.820 -0.120 0.000 2.311 1198 A HA 0.947 5.266 4.320 -0.001 0.000 0.334 1198 A C -1.097 176.376 177.584 -0.185 0.000 1.139 1198 A CA -0.514 51.394 52.037 -0.214 0.000 0.830 1198 A CB 0.825 19.727 19.000 -0.164 0.000 1.234 1198 A HN 1.775 nan 8.150 nan 0.000 0.483 1199 Y N -1.252 118.922 120.300 -0.209 0.000 2.512 1199 Y HA 0.839 5.389 4.550 -0.001 0.000 0.348 1199 Y C 0.180 175.999 175.900 -0.136 0.000 0.990 1199 Y CA -0.801 57.213 58.100 -0.143 0.000 1.033 1199 Y CB 1.068 39.461 38.460 -0.112 0.000 1.259 1199 Y HN 0.985 nan 8.280 nan 0.000 0.461 1200 G N 0.187 109.055 108.800 0.112 0.000 2.911 1200 G HA2 0.495 4.455 3.960 -0.001 0.000 0.299 1200 G HA3 0.495 4.455 3.960 -0.001 0.000 0.299 1200 G C 0.181 175.115 174.900 0.056 0.000 1.283 1200 G CA -0.639 44.492 45.100 0.052 0.000 0.805 1200 G HN 1.048 nan 8.290 nan 0.000 0.548 1201 A N -0.759 122.076 122.820 0.026 0.000 1.986 1201 A HA -0.067 4.253 4.320 -0.001 0.000 0.220 1201 A C 1.926 179.518 177.584 0.014 0.000 1.171 1201 A CA 2.161 54.208 52.037 0.018 0.000 0.640 1201 A CB -0.363 18.642 19.000 0.008 0.000 0.811 1201 A HN 0.482 nan 8.150 nan 0.000 0.451 1202 Q N -1.226 118.581 119.800 0.013 0.000 2.319 1202 Q HA 0.365 4.705 4.340 -0.001 0.000 0.202 1202 Q C 0.974 176.981 176.000 0.011 0.000 0.896 1202 Q CA 0.598 56.406 55.803 0.009 0.000 0.942 1202 Q CB 0.414 29.156 28.738 0.005 0.000 1.083 1202 Q HN 0.824 nan 8.270 nan 0.000 0.510 1203 G N 1.475 110.288 108.800 0.022 0.000 2.378 1203 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.198 1203 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.198 1203 G C -1.283 173.643 174.900 0.044 0.000 1.223 1203 G CA -0.923 44.191 45.100 0.023 0.000 1.088 1203 G HN 0.142 nan 8.290 nan 0.000 0.530 1204 E N 0.331 120.548 120.200 0.028 0.000 2.301 1204 E HA 0.496 4.846 4.350 -0.001 0.000 0.275 1204 E C 0.833 177.422 176.600 -0.018 0.000 1.030 1204 E CA 0.149 56.558 56.400 0.016 0.000 0.852 1204 E CB 1.309 31.004 29.700 -0.009 0.000 1.060 1204 E HN 0.819 nan 8.360 nan 0.000 0.401 1205 G N 2.825 111.595 108.800 -0.049 0.000 2.535 1205 G HA2 0.346 4.306 3.960 -0.001 0.000 0.303 1205 G HA3 0.346 4.306 3.960 -0.001 0.000 0.303 1205 G C -2.275 172.582 174.900 -0.072 0.000 1.237 1205 G CA -0.962 44.111 45.100 -0.046 0.000 0.986 1205 G HN 0.357 nan 8.290 nan 0.000 0.494 1206 P HA 0.139 nan 4.420 nan 0.000 0.272 1206 P C -1.070 176.220 177.300 -0.016 0.000 1.230 1206 P CA -0.226 62.883 63.100 0.015 0.000 0.788 1206 P CB 0.706 32.433 31.700 0.046 0.000 0.949 1207 Y N 0.212 120.529 120.300 0.029 0.000 2.314 1207 Y HA 0.088 4.638 4.550 -0.001 0.000 0.334 1207 Y C 1.922 177.836 175.900 0.024 0.000 1.266 1207 Y CA 0.476 58.593 58.100 0.027 0.000 1.391 1207 Y CB 0.543 39.033 38.460 0.051 0.000 1.306 1207 Y HN 0.398 nan 8.280 nan 0.000 0.558 1208 S N 0.671 116.493 115.700 0.203 0.000 2.626 1208 S HA 0.267 4.737 4.470 -0.001 0.000 0.257 1208 S C 0.108 174.801 174.600 0.155 0.000 1.288 1208 S CA -0.613 57.665 58.200 0.131 0.000 0.980 1208 S CB 0.354 63.609 63.200 0.092 0.000 0.975 1208 S HN 0.692 nan 8.310 nan 0.000 0.577 1209 S N -0.020 115.751 115.700 0.118 0.000 2.608 1209 S HA 0.424 4.894 4.470 -0.001 0.000 0.261 1209 S C -0.222 174.435 174.600 0.096 0.000 1.314 1209 S CA -0.872 57.386 58.200 0.096 0.000 0.992 1209 S CB -0.039 63.206 63.200 0.075 0.000 0.935 1209 S HN 0.705 nan 8.310 nan 0.000 0.564 1210 L N 1.866 123.126 121.223 0.061 0.000 2.326 1210 L HA 0.605 4.945 4.340 -0.001 0.000 0.278 1210 L C -0.423 176.427 176.870 -0.033 0.000 1.092 1210 L CA -0.165 54.684 54.840 0.015 0.000 0.810 1210 L CB 1.206 43.282 42.059 0.027 0.000 1.153 1210 L HN 0.745 nan 8.230 nan 0.000 0.439 1211 V N 0.966 120.806 119.914 -0.123 0.000 2.823 1211 V HA 0.862 4.981 4.120 -0.001 0.000 0.312 1211 V C -0.333 175.620 176.094 -0.234 0.000 1.072 1211 V CA -0.538 61.676 62.300 -0.144 0.000 0.937 1211 V CB 1.759 33.508 31.823 -0.124 0.000 1.013 1211 V HN 0.774 nan 8.190 nan 0.000 0.430 1212 S N 1.738 117.336 115.700 -0.170 0.000 2.536 1212 S HA 0.852 5.322 4.470 -0.001 0.000 0.298 1212 S C -0.788 173.731 174.600 -0.136 0.000 1.083 1212 S CA -0.561 57.533 58.200 -0.176 0.000 0.995 1212 S CB 1.586 64.706 63.200 -0.134 0.000 1.058 1212 S HN 1.322 nan 8.310 nan 0.000 0.488 1213 C N 2.118 121.346 119.300 -0.120 0.000 3.090 1213 C HA 0.666 5.126 4.460 -0.001 0.000 0.347 1213 C C -1.080 173.880 174.990 -0.050 0.000 1.147 1213 C CA -0.594 58.370 59.018 -0.089 0.000 1.305 1213 C CB 1.367 29.041 27.740 -0.109 0.000 1.692 1213 C HN 1.082 nan 8.230 nan 0.000 0.506 1214 R N 2.533 122.994 120.500 -0.065 0.000 2.514 1214 R HA 0.646 4.986 4.340 -0.001 0.000 0.301 1214 R C 0.280 176.543 176.300 -0.062 0.000 0.962 1214 R CA 0.006 56.073 56.100 -0.054 0.000 0.882 1214 R CB 1.636 31.860 30.300 -0.127 0.000 1.143 1214 R HN 0.917 nan 8.270 nan 0.000 0.452 1215 T N 0.780 115.344 114.554 0.018 0.000 2.898 1215 T HA 0.138 4.488 4.350 -0.001 0.000 0.301 1215 T C 0.493 175.220 174.700 0.045 0.000 1.049 1215 T CA -0.530 61.563 62.100 -0.011 0.000 1.095 1215 T CB 0.544 69.481 68.868 0.115 0.000 0.976 1215 T HN 0.476 nan 8.240 nan 0.000 0.539 1216 H N 1.182 120.320 119.070 0.113 0.000 2.801 1216 H HA 0.192 4.748 4.556 -0.001 0.000 0.377 1216 H C 0.780 176.203 175.328 0.158 0.000 1.304 1216 H CA -0.022 56.100 56.048 0.122 0.000 1.451 1216 H CB 0.386 30.187 29.762 0.066 0.000 1.474 1216 H HN 0.677 nan 8.280 nan 0.000 0.620 1217 Q N 0.698 120.659 119.800 0.269 0.000 2.260 1217 Q HA 0.246 4.585 4.340 -0.001 0.000 0.238 1217 Q C -0.077 175.967 176.000 0.073 0.000 0.948 1217 Q CA -0.568 55.308 55.803 0.122 0.000 0.895 1217 Q CB 1.173 29.869 28.738 -0.069 0.000 1.218 1217 Q HN 0.498 nan 8.270 nan 0.000 0.470 1218 E N 0.486 120.710 120.200 0.041 0.000 2.336 1218 E HA 0.288 4.638 4.350 -0.001 0.000 0.267 1218 E C -0.796 175.797 176.600 -0.011 0.000 0.906 1218 E CA -0.748 55.667 56.400 0.025 0.000 0.781 1218 E CB 1.867 31.597 29.700 0.050 0.000 1.261 1218 E HN 0.477 nan 8.360 nan 0.000 0.436 1219 V N -0.841 119.066 119.914 -0.012 0.000 2.999 1219 V HA 0.226 4.346 4.120 -0.001 0.000 0.307 1219 V C -2.290 173.801 176.094 -0.005 0.000 1.084 1219 V CA -1.249 61.036 62.300 -0.025 0.000 1.155 1219 V CB -0.374 31.452 31.823 0.005 0.000 0.975 1219 V HN 0.448 nan 8.190 nan 0.000 0.490 1220 P HA 0.250 nan 4.420 nan 0.000 0.273 1220 P C -0.007 177.322 177.300 0.048 0.000 1.250 1220 P CA -0.129 62.979 63.100 0.013 0.000 0.793 1220 P CB 0.438 32.134 31.700 -0.008 0.000 1.011 1221 S N -0.346 115.394 115.700 0.066 0.000 2.632 1221 S HA 0.219 4.689 4.470 -0.001 0.000 0.267 1221 S C 0.205 174.859 174.600 0.091 0.000 1.193 1221 S CA -0.611 57.633 58.200 0.074 0.000 1.003 1221 S CB -0.040 63.206 63.200 0.077 0.000 1.073 1221 S HN 0.493 nan 8.310 nan 0.000 0.553 1222 E N 0.172 120.426 120.200 0.089 0.000 2.374 1222 E HA 0.385 4.735 4.350 -0.001 0.000 0.260 1222 E C -2.787 173.888 176.600 0.125 0.000 1.101 1222 E CA -2.039 54.420 56.400 0.098 0.000 0.907 1222 E CB -0.968 28.778 29.700 0.076 0.000 1.014 1222 E HN 0.275 nan 8.360 nan 0.000 0.427 1223 P HA 0.078 nan 4.420 nan 0.000 0.272 1223 P C 0.156 177.550 177.300 0.156 0.000 1.254 1223 P CA -0.006 63.208 63.100 0.191 0.000 0.795 1223 P CB 0.272 32.021 31.700 0.082 0.000 1.022 1224 G N 0.639 109.553 108.800 0.190 0.000 2.636 1224 G HA2 0.146 4.105 3.960 -0.001 0.000 0.246 1224 G HA3 0.146 4.105 3.960 -0.001 0.000 0.246 1224 G C -0.311 174.664 174.900 0.124 0.000 1.216 1224 G CA -0.614 44.568 45.100 0.136 0.000 0.854 1224 G HN 0.370 nan 8.290 nan 0.000 0.572 1225 R N 0.486 121.044 120.500 0.096 0.000 2.537 1225 R HA -0.034 4.305 4.340 -0.001 0.000 0.281 1225 R C 0.184 176.541 176.300 0.095 0.000 0.988 1225 R CA -0.047 56.109 56.100 0.093 0.000 1.077 1225 R CB -0.230 30.119 30.300 0.082 0.000 0.932 1225 R HN 0.349 nan 8.270 nan 0.000 0.409 1226 L N 1.823 123.107 121.223 0.101 0.000 2.490 1226 L HA 0.175 4.515 4.340 -0.001 0.000 0.274 1226 L C 0.711 177.572 176.870 -0.016 0.000 1.201 1226 L CA -0.051 54.801 54.840 0.021 0.000 0.869 1226 L CB 0.363 42.437 42.059 0.026 0.000 1.123 1226 L HN 0.688 nan 8.230 nan 0.000 0.484 1227 A N 4.445 127.146 122.820 -0.197 0.000 2.318 1227 A HA 0.786 5.105 4.320 -0.001 0.000 0.317 1227 A C -1.028 176.347 177.584 -0.348 0.000 1.159 1227 A CA -0.385 51.577 52.037 -0.125 0.000 0.799 1227 A CB 0.582 19.532 19.000 -0.084 0.000 1.194 1227 A HN 0.479 nan 8.150 nan 0.000 0.479 1228 F N 1.646 121.544 119.950 -0.086 0.000 2.495 1228 F HA 0.464 4.991 4.527 -0.001 0.000 0.327 1228 F C 0.167 175.914 175.800 -0.088 0.000 1.103 1228 F CA -0.868 57.059 58.000 -0.122 0.000 0.949 1228 F CB 2.202 41.099 39.000 -0.172 0.000 1.142 1228 F HN 0.469 nan 8.300 nan 0.000 0.457 1229 N N 2.286 121.028 118.700 0.069 0.000 2.623 1229 N HA 0.245 4.985 4.740 -0.001 0.000 0.256 1229 N C -0.982 174.545 175.510 0.028 0.000 1.045 1229 N CA -0.265 52.802 53.050 0.029 0.000 0.863 1229 N CB 1.958 40.435 38.487 -0.015 0.000 1.182 1229 N HN 0.240 nan 8.380 nan 0.000 0.523 1230 V N 1.951 121.886 119.914 0.035 0.000 2.617 1230 V HA -0.022 4.097 4.120 -0.001 0.000 0.304 1230 V C 1.529 177.627 176.094 0.006 0.000 1.040 1230 V CA 0.312 62.624 62.300 0.019 0.000 1.149 1230 V CB 0.830 32.660 31.823 0.010 0.000 0.914 1230 V HN 0.359 nan 8.190 nan 0.000 0.487 1231 V N 3.256 123.171 119.914 0.002 0.000 2.599 1231 V HA 0.137 4.257 4.120 -0.001 0.000 0.237 1231 V C 0.924 177.019 176.094 0.001 0.000 1.081 1231 V CA 1.375 63.673 62.300 -0.002 0.000 1.107 1231 V CB 0.839 32.657 31.823 -0.007 0.000 0.808 1231 V HN 0.834 nan 8.190 nan 0.000 0.486 1232 S N -0.723 114.979 115.700 0.003 0.000 2.851 1232 S HA 0.309 4.779 4.470 -0.001 0.000 0.317 1232 S C 1.155 175.762 174.600 0.012 0.000 1.144 1232 S CA 0.273 58.478 58.200 0.007 0.000 0.862 1232 S CB 1.763 64.968 63.200 0.008 0.000 1.259 1232 S HN 0.415 nan 8.310 nan 0.000 0.564 1233 S N -0.053 115.658 115.700 0.017 0.000 2.522 1233 S HA 0.017 4.487 4.470 -0.001 0.000 0.227 1233 S C 1.129 175.749 174.600 0.033 0.000 0.986 1233 S CA 1.229 59.444 58.200 0.025 0.000 0.929 1233 S CB -0.601 62.615 63.200 0.026 0.000 0.769 1233 S HN 0.941 nan 8.310 nan 0.000 0.529 1234 T N -1.707 112.862 114.554 0.026 0.000 3.170 1234 T HA 0.543 4.893 4.350 -0.001 0.000 0.288 1234 T C -0.160 174.543 174.700 0.004 0.000 0.992 1234 T CA -0.362 61.754 62.100 0.026 0.000 0.909 1234 T CB 0.256 69.145 68.868 0.035 0.000 1.133 1234 T HN 0.126 nan 8.240 nan 0.000 0.530 1235 V N 0.912 120.825 119.914 -0.001 0.000 2.808 1235 V HA 0.809 4.929 4.120 -0.001 0.000 0.308 1235 V C -0.681 175.405 176.094 -0.013 0.000 1.099 1235 V CA -0.553 61.740 62.300 -0.012 0.000 0.920 1235 V CB 1.949 33.768 31.823 -0.006 0.000 1.014 1235 V HN 0.432 nan 8.190 nan 0.000 0.425 1236 T N 2.886 117.426 114.554 -0.024 0.000 2.894 1236 T HA 0.523 4.873 4.350 -0.001 0.000 0.309 1236 T C -1.318 173.357 174.700 -0.043 0.000 1.208 1236 T CA -0.436 61.657 62.100 -0.012 0.000 1.016 1236 T CB 2.034 70.921 68.868 0.030 0.000 1.192 1236 T HN 0.815 nan 8.240 nan 0.000 0.491 1237 Q N 2.677 122.448 119.800 -0.049 0.000 2.241 1237 Q HA 0.692 5.031 4.340 -0.001 0.000 0.254 1237 Q C -1.403 174.490 176.000 -0.177 0.000 0.917 1237 Q CA -0.753 54.993 55.803 -0.094 0.000 0.919 1237 Q CB 1.227 29.914 28.738 -0.084 0.000 1.237 1237 Q HN 0.563 nan 8.270 nan 0.000 0.434 1238 L N 3.414 124.502 121.223 -0.225 0.000 2.341 1238 L HA 0.760 5.099 4.340 -0.001 0.000 0.278 1238 L C -1.345 175.392 176.870 -0.220 0.000 1.005 1238 L CA 0.064 54.674 54.840 -0.382 0.000 0.818 1238 L CB 2.053 43.891 42.059 -0.368 0.000 1.259 1238 L HN 0.836 nan 8.230 nan 0.000 0.418 1239 S N 2.545 118.091 115.700 -0.256 0.000 2.618 1239 S HA 0.923 5.393 4.470 -0.001 0.000 0.277 1239 S C -1.494 173.069 174.600 -0.062 0.000 1.138 1239 S CA -0.628 57.395 58.200 -0.295 0.000 0.844 1239 S CB 1.404 64.398 63.200 -0.342 0.000 1.127 1239 S HN 0.956 nan 8.310 nan 0.000 0.474 1240 W N -0.491 120.669 121.300 -0.234 0.000 3.248 1240 W HA 0.840 5.499 4.660 -0.001 0.000 0.311 1240 W C -0.843 175.576 176.519 -0.167 0.000 1.258 1240 W CA -0.962 56.267 57.345 -0.192 0.000 1.191 1240 W CB 0.647 29.984 29.460 -0.204 0.000 1.389 1240 W HN 0.881 nan 8.180 nan 0.000 0.561 1241 A N 1.387 124.240 122.820 0.054 0.000 2.271 1241 A HA 0.510 4.830 4.320 -0.001 0.000 0.288 1241 A C -0.047 177.633 177.584 0.159 0.000 1.094 1241 A CA -0.587 51.458 52.037 0.012 0.000 0.828 1241 A CB 0.765 19.786 19.000 0.035 0.000 1.091 1241 A HN 0.786 nan 8.150 nan 0.000 0.493 1242 E N 0.451 120.732 120.200 0.136 0.000 2.398 1242 E HA 0.216 4.565 4.350 -0.001 0.000 0.263 1242 E C -2.201 174.536 176.600 0.228 0.000 1.046 1242 E CA -1.449 55.105 56.400 0.257 0.000 0.908 1242 E CB 0.228 30.042 29.700 0.191 0.000 0.963 1242 E HN 0.327 nan 8.360 nan 0.000 0.431 1243 P HA -0.073 nan 4.420 nan 0.000 0.265 1243 P C -0.392 176.987 177.300 0.132 0.000 1.187 1243 P CA 0.301 63.511 63.100 0.182 0.000 0.766 1243 P CB 0.842 32.641 31.700 0.166 0.000 0.820 1244 A N 3.316 126.203 122.820 0.112 0.000 1.917 1244 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 1244 A C 0.549 178.191 177.584 0.098 0.000 1.182 1244 A CA 1.675 53.769 52.037 0.095 0.000 0.633 1244 A CB -0.686 18.365 19.000 0.085 0.000 0.819 1244 A HN 0.624 nan 8.150 nan 0.000 0.448 1245 E N -0.682 119.577 120.200 0.098 0.000 2.101 1245 E HA 0.345 4.695 4.350 -0.001 0.000 0.260 1245 E C 0.884 177.537 176.600 0.089 0.000 0.897 1245 E CA 0.355 56.816 56.400 0.102 0.000 0.744 1245 E CB 1.256 31.016 29.700 0.100 0.000 1.140 1245 E HN 0.456 nan 8.360 nan 0.000 0.419 1246 T N -0.034 114.572 114.554 0.086 0.000 2.904 1246 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 1246 T C 0.884 175.599 174.700 0.025 0.000 1.059 1246 T CA 0.255 62.385 62.100 0.051 0.000 1.137 1246 T CB -0.161 68.736 68.868 0.048 0.000 0.879 1246 T HN 0.446 nan 8.240 nan 0.000 0.467 1247 N N 1.983 120.729 118.700 0.077 0.000 2.681 1247 N HA -0.126 4.614 4.740 -0.001 0.000 0.250 1247 N C 0.442 175.959 175.510 0.011 0.000 1.133 1247 N CA 1.344 54.450 53.050 0.093 0.000 0.732 1247 N CB -1.559 36.969 38.487 0.069 0.000 1.107 1247 N HN 1.024 nan 8.380 nan 0.000 0.559 1248 G N -1.158 107.584 108.800 -0.098 0.000 2.333 1248 G HA2 0.153 4.112 3.960 -0.001 0.000 0.288 1248 G HA3 0.153 4.112 3.960 -0.001 0.000 0.288 1248 G C -1.996 172.616 174.900 -0.480 0.000 1.286 1248 G CA -0.721 44.017 45.100 -0.604 0.000 0.865 1248 G HN 0.010 nan 8.290 nan 0.000 0.506 1249 E N 0.611 120.451 120.200 -0.600 0.000 2.046 1249 E HA 0.366 4.715 4.350 -0.001 0.000 0.279 1249 E C 0.134 176.599 176.600 -0.225 0.000 0.989 1249 E CA -0.380 55.858 56.400 -0.270 0.000 0.798 1249 E CB 0.845 30.432 29.700 -0.188 0.000 1.086 1249 E HN 0.347 nan 8.360 nan 0.000 0.399 1250 I N 3.050 123.515 120.570 -0.174 0.000 2.668 1250 I HA -0.096 4.074 4.170 -0.001 0.000 0.285 1250 I C 1.719 177.713 176.117 -0.204 0.000 1.168 1250 I CA 0.681 61.844 61.300 -0.229 0.000 1.424 1250 I CB 0.637 38.503 38.000 -0.223 0.000 1.377 1250 I HN 0.491 nan 8.210 nan 0.000 0.560 1251 T N 1.940 116.338 114.554 -0.259 0.000 3.040 1251 T HA 0.635 4.984 4.350 -0.001 0.000 0.266 1251 T C 0.160 174.759 174.700 -0.169 0.000 1.005 1251 T CA 0.085 62.077 62.100 -0.180 0.000 0.906 1251 T CB 0.486 69.253 68.868 -0.169 0.000 1.082 1251 T HN 0.736 nan 8.240 nan 0.000 0.531 1252 A N -0.026 122.618 122.820 -0.293 0.000 2.549 1252 A HA 0.660 4.979 4.320 -0.001 0.000 0.291 1252 A C -2.311 175.111 177.584 -0.270 0.000 1.034 1252 A CA -1.105 50.837 52.037 -0.158 0.000 0.655 1252 A CB 0.554 19.521 19.000 -0.055 0.000 1.299 1252 A HN 0.260 nan 8.150 nan 0.000 0.427 1253 Y N -0.218 120.236 120.300 0.256 0.000 2.576 1253 Y HA 0.708 5.258 4.550 -0.001 0.000 0.346 1253 Y C 0.054 176.144 175.900 0.316 0.000 1.018 1253 Y CA -0.428 57.859 58.100 0.311 0.000 1.050 1253 Y CB 2.325 40.932 38.460 0.245 0.000 1.280 1253 Y HN 0.780 nan 8.280 nan 0.000 0.474 1254 E N 1.443 121.843 120.200 0.334 0.000 2.246 1254 E HA 0.625 4.975 4.350 -0.001 0.000 0.266 1254 E C -2.030 174.535 176.600 -0.058 0.000 0.880 1254 E CA -0.631 55.802 56.400 0.055 0.000 0.762 1254 E CB 1.667 31.190 29.700 -0.295 0.000 1.180 1254 E HN 0.457 nan 8.360 nan 0.000 0.416 1255 V N 4.079 123.980 119.914 -0.022 0.000 2.427 1255 V HA 0.388 4.508 4.120 -0.001 0.000 0.286 1255 V C -0.256 175.887 176.094 0.081 0.000 1.034 1255 V CA -0.725 61.566 62.300 -0.016 0.000 0.893 1255 V CB 1.245 33.092 31.823 0.041 0.000 0.982 1255 V HN 0.831 nan 8.190 nan 0.000 0.452 1256 C N 6.918 126.278 119.300 0.100 0.000 2.547 1256 C HA 0.944 5.403 4.460 -0.001 0.000 0.313 1256 C C -1.254 173.848 174.990 0.187 0.000 1.191 1256 C CA -0.565 58.499 59.018 0.076 0.000 1.474 1256 C CB 0.775 28.492 27.740 -0.038 0.000 2.081 1256 C HN 0.960 nan 8.230 nan 0.000 0.476 1257 Y N 3.109 123.371 120.300 -0.063 0.000 2.592 1257 Y HA 0.880 5.430 4.550 -0.001 0.000 0.334 1257 Y C -0.388 175.473 175.900 -0.065 0.000 1.136 1257 Y CA -0.376 57.627 58.100 -0.162 0.000 1.042 1257 Y CB 0.999 39.238 38.460 -0.369 0.000 1.325 1257 Y HN 1.137 nan 8.280 nan 0.000 0.457 1258 G N 1.458 110.299 108.800 0.068 0.000 2.523 1258 G HA2 0.467 4.427 3.960 -0.001 0.000 0.291 1258 G HA3 0.467 4.427 3.960 -0.001 0.000 0.291 1258 G C -2.023 172.836 174.900 -0.068 0.000 1.450 1258 G CA -1.340 43.788 45.100 0.047 0.000 0.790 1258 G HN 0.854 nan 8.290 nan 0.000 0.496 1259 L N 0.273 121.318 121.223 -0.298 0.000 2.456 1259 L HA 0.491 4.830 4.340 -0.001 0.000 0.272 1259 L C 0.765 177.485 176.870 -0.250 0.000 1.189 1259 L CA -0.438 54.108 54.840 -0.491 0.000 0.846 1259 L CB 0.973 42.776 42.059 -0.428 0.000 1.111 1259 L HN 0.544 nan 8.230 nan 0.000 0.475 1260 V N -0.748 119.034 119.914 -0.221 0.000 3.001 1260 V HA 0.609 4.728 4.120 -0.001 0.000 0.314 1260 V C -0.408 175.622 176.094 -0.108 0.000 1.099 1260 V CA -1.092 61.134 62.300 -0.123 0.000 0.989 1260 V CB 1.822 33.599 31.823 -0.077 0.000 1.040 1260 V HN 0.857 nan 8.190 nan 0.000 0.434 1261 N N 0.601 119.257 118.700 -0.075 0.000 2.443 1261 N HA 0.268 5.008 4.740 -0.001 0.000 0.294 1261 N C 0.365 175.848 175.510 -0.045 0.000 1.289 1261 N CA 0.109 53.123 53.050 -0.060 0.000 0.966 1261 N CB -0.149 38.309 38.487 -0.048 0.000 1.122 1261 N HN 0.651 nan 8.380 nan 0.000 0.569 1262 D N -1.240 119.139 120.400 -0.035 0.000 2.182 1262 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 1262 D C 0.086 176.374 176.300 -0.020 0.000 0.986 1262 D CA 1.237 55.222 54.000 -0.025 0.000 0.847 1262 D CB -0.229 40.559 40.800 -0.021 0.000 0.942 1262 D HN 0.512 nan 8.370 nan 0.000 0.467 1263 D N 0.412 120.800 120.400 -0.021 0.000 2.325 1263 D HA 0.010 4.650 4.640 -0.001 0.000 0.234 1263 D C 0.030 176.321 176.300 -0.015 0.000 1.122 1263 D CA 0.045 54.036 54.000 -0.015 0.000 0.850 1263 D CB 0.034 40.825 40.800 -0.015 0.000 0.921 1263 D HN 0.111 nan 8.370 nan 0.000 0.513 1264 N N 0.991 119.679 118.700 -0.019 0.000 2.741 1264 N HA -0.215 4.524 4.740 -0.001 0.000 0.250 1264 N C -0.076 175.421 175.510 -0.021 0.000 1.115 1264 N CA 0.534 53.575 53.050 -0.017 0.000 0.724 1264 N CB -1.236 37.249 38.487 -0.003 0.000 1.090 1264 N HN 0.391 nan 8.380 nan 0.000 0.558 1265 R N 0.835 121.317 120.500 -0.029 0.000 2.229 1265 R HA 0.277 4.617 4.340 -0.001 0.000 0.328 1265 R C -2.320 173.952 176.300 -0.047 0.000 1.009 1265 R CA -1.578 54.502 56.100 -0.032 0.000 0.864 1265 R CB 0.882 31.164 30.300 -0.029 0.000 1.085 1265 R HN -0.139 nan 8.270 nan 0.000 0.453 1266 P HA -0.091 nan 4.420 nan 0.000 0.260 1266 P C -0.397 176.863 177.300 -0.066 0.000 1.172 1266 P CA 0.692 63.754 63.100 -0.063 0.000 0.760 1266 P CB 0.264 31.931 31.700 -0.055 0.000 0.773 1267 I N 1.235 121.754 120.570 -0.084 0.000 2.954 1267 I HA 0.758 4.927 4.170 -0.001 0.000 0.312 1267 I C 0.344 176.412 176.117 -0.081 0.000 1.391 1267 I CA -0.385 60.869 61.300 -0.076 0.000 0.906 1267 I CB 0.561 38.514 38.000 -0.078 0.000 2.079 1267 I HN 0.468 nan 8.210 nan 0.000 0.618 1268 G N 3.337 112.093 108.800 -0.074 0.000 2.350 1268 G HA2 0.235 4.194 3.960 -0.001 0.000 0.276 1268 G HA3 0.235 4.194 3.960 -0.001 0.000 0.276 1268 G C -3.309 171.548 174.900 -0.071 0.000 1.313 1268 G CA -0.755 44.303 45.100 -0.070 0.000 0.903 1268 G HN 0.249 nan 8.290 nan 0.000 0.490 1269 P HA 0.614 nan 4.420 nan 0.000 0.277 1269 P C -0.451 176.785 177.300 -0.107 0.000 1.240 1269 P CA -0.389 62.663 63.100 -0.079 0.000 0.798 1269 P CB 0.677 32.335 31.700 -0.070 0.000 0.979 1270 M N 1.840 121.367 119.600 -0.121 0.000 2.205 1270 M HA 0.293 4.772 4.480 -0.001 0.000 0.344 1270 M C 0.027 176.192 176.300 -0.224 0.000 1.085 1270 M CA -0.493 54.708 55.300 -0.165 0.000 1.001 1270 M CB 1.159 33.681 32.600 -0.129 0.000 1.626 1270 M HN 0.251 nan 8.290 nan 0.000 0.442 1271 K N 2.752 122.914 120.400 -0.396 0.000 2.205 1271 K HA 0.370 4.690 4.320 -0.001 0.000 0.279 1271 K C -0.595 175.789 176.600 -0.361 0.000 1.027 1271 K CA -0.170 55.834 56.287 -0.471 0.000 0.932 1271 K CB 1.224 33.206 32.500 -0.864 0.000 1.032 1271 K HN 0.448 nan 8.250 nan 0.000 0.466 1272 K N 2.019 122.316 120.400 -0.171 0.000 2.426 1272 K HA 0.407 4.727 4.320 -0.001 0.000 0.254 1272 K C -1.352 175.257 176.600 0.015 0.000 0.936 1272 K CA -0.836 55.411 56.287 -0.067 0.000 0.801 1272 K CB 2.191 34.640 32.500 -0.086 0.000 1.139 1272 K HN 0.166 nan 8.250 nan 0.000 0.424 1273 V N 4.035 123.998 119.914 0.082 0.000 2.444 1273 V HA 0.269 4.388 4.120 -0.001 0.000 0.294 1273 V C -0.799 175.362 176.094 0.112 0.000 1.022 1273 V CA -0.972 61.398 62.300 0.116 0.000 0.850 1273 V CB 1.445 33.376 31.823 0.179 0.000 0.992 1273 V HN 0.559 nan 8.190 nan 0.000 0.426 1274 L N 6.919 128.209 121.223 0.113 0.000 2.292 1274 L HA 0.580 4.920 4.340 -0.001 0.000 0.284 1274 L C -0.261 176.721 176.870 0.187 0.000 1.065 1274 L CA 0.275 55.206 54.840 0.152 0.000 0.806 1274 L CB 1.539 43.680 42.059 0.137 0.000 1.175 1274 L HN 0.443 nan 8.230 nan 0.000 0.431 1275 V N 5.970 126.036 119.914 0.255 0.000 2.311 1275 V HA 0.285 4.404 4.120 -0.001 0.000 0.275 1275 V C 0.325 176.567 176.094 0.247 0.000 1.022 1275 V CA -0.420 62.047 62.300 0.278 0.000 0.830 1275 V CB 0.897 32.972 31.823 0.420 0.000 1.012 1275 V HN 0.748 nan 8.190 nan 0.000 0.452 1276 D N 2.311 122.813 120.400 0.170 0.000 2.323 1276 D HA -0.008 4.632 4.640 -0.001 0.000 0.209 1276 D C 0.792 177.154 176.300 0.103 0.000 0.973 1276 D CA 0.711 54.783 54.000 0.119 0.000 0.874 1276 D CB 0.306 41.158 40.800 0.087 0.000 0.930 1276 D HN 0.477 nan 8.370 nan 0.000 0.521 1277 N N 1.374 120.151 118.700 0.128 0.000 2.485 1277 N HA 0.078 4.818 4.740 -0.001 0.000 0.243 1277 N C -1.839 173.775 175.510 0.174 0.000 0.987 1277 N CA -1.807 51.309 53.050 0.109 0.000 0.940 1277 N CB 1.906 40.440 38.487 0.079 0.000 1.122 1277 N HN -0.127 nan 8.380 nan 0.000 0.509 1278 P HA -0.124 nan 4.420 nan 0.000 0.223 1278 P C 0.429 177.895 177.300 0.277 0.000 1.144 1278 P CA 1.104 64.382 63.100 0.297 0.000 0.783 1278 P CB 0.548 32.319 31.700 0.119 0.000 0.771 1279 K N -0.646 119.831 120.400 0.128 0.000 2.296 1279 K HA 0.034 4.353 4.320 -0.001 0.000 0.200 1279 K C 0.464 177.050 176.600 -0.023 0.000 1.048 1279 K CA 0.365 56.680 56.287 0.048 0.000 0.966 1279 K CB -0.161 32.352 32.500 0.022 0.000 0.754 1279 K HN 0.119 nan 8.250 nan 0.000 0.466 1280 N N 2.196 120.894 118.700 -0.002 0.000 2.868 1280 N HA 0.057 4.797 4.740 -0.001 0.000 0.252 1280 N C -0.546 174.829 175.510 -0.226 0.000 1.130 1280 N CA 0.170 53.169 53.050 -0.085 0.000 1.026 1280 N CB 0.718 39.197 38.487 -0.013 0.000 1.335 1280 N HN 0.052 nan 8.380 nan 0.000 0.516 1281 R N 0.968 121.163 120.500 -0.509 0.000 3.782 1281 R HA 0.315 4.655 4.340 -0.001 0.000 0.291 1281 R C -0.098 175.321 176.300 -1.468 0.000 1.539 1281 R CA -0.043 55.288 56.100 -1.282 0.000 1.345 1281 R CB 0.032 29.561 30.300 -1.285 0.000 1.408 1281 R HN 0.368 nan 8.270 nan 0.000 0.654 1282 M N 1.213 120.305 119.600 -0.847 0.000 2.322 1282 M HA 0.343 4.823 4.480 -0.001 0.000 0.285 1282 M C -2.258 173.907 176.300 -0.224 0.000 1.119 1282 M CA -0.982 54.003 55.300 -0.525 0.000 0.953 1282 M CB 1.961 34.350 32.600 -0.353 0.000 1.701 1282 M HN 0.128 nan 8.290 nan 0.000 0.479 1283 L N 4.736 125.909 121.223 -0.084 0.000 2.431 1283 L HA 0.650 4.990 4.340 -0.001 0.000 0.266 1283 L C -2.046 174.808 176.870 -0.026 0.000 0.978 1283 L CA -0.580 54.271 54.840 0.018 0.000 0.822 1283 L CB 2.179 44.334 42.059 0.161 0.000 1.310 1283 L HN 0.746 nan 8.230 nan 0.000 0.409 1284 L N 6.183 127.395 121.223 -0.019 0.000 2.257 1284 L HA 0.522 4.862 4.340 -0.001 0.000 0.290 1284 L C -0.955 175.898 176.870 -0.028 0.000 1.044 1284 L CA -0.130 54.691 54.840 -0.032 0.000 0.810 1284 L CB 0.875 42.921 42.059 -0.022 0.000 1.193 1284 L HN 0.602 nan 8.230 nan 0.000 0.425 1285 I N 5.088 125.620 120.570 -0.063 0.000 2.339 1285 I HA 0.357 4.527 4.170 -0.001 0.000 0.290 1285 I C 0.068 176.150 176.117 -0.059 0.000 0.994 1285 I CA -0.454 60.789 61.300 -0.094 0.000 1.191 1285 I CB 1.814 39.664 38.000 -0.248 0.000 1.343 1285 I HN 0.604 nan 8.210 nan 0.000 0.458 1286 E N 4.437 124.629 120.200 -0.013 0.000 2.370 1286 E HA 0.419 4.769 4.350 -0.001 0.000 0.259 1286 E C -0.365 176.253 176.600 0.031 0.000 0.947 1286 E CA -0.902 55.502 56.400 0.006 0.000 0.809 1286 E CB 0.974 30.686 29.700 0.019 0.000 1.300 1286 E HN 0.491 nan 8.360 nan 0.000 0.419 1287 N N 0.264 118.985 118.700 0.035 0.000 2.725 1287 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 1287 N C -0.947 174.606 175.510 0.071 0.000 1.103 1287 N CA 0.723 53.806 53.050 0.056 0.000 0.707 1287 N CB -1.440 37.087 38.487 0.068 0.000 1.043 1287 N HN 0.380 nan 8.380 nan 0.000 0.553 1288 L N 0.755 121.996 121.223 0.030 0.000 2.371 1288 L HA 0.260 4.600 4.340 -0.001 0.000 0.272 1288 L C 1.252 178.210 176.870 0.147 0.000 1.124 1288 L CA -0.457 54.389 54.840 0.010 0.000 0.816 1288 L CB 0.693 42.637 42.059 -0.192 0.000 1.129 1288 L HN -0.115 nan 8.230 nan 0.000 0.448 1289 R N 1.817 122.506 120.500 0.315 0.000 2.442 1289 R HA 0.070 4.410 4.340 -0.001 0.000 0.291 1289 R C -0.064 176.354 176.300 0.196 0.000 1.069 1289 R CA -0.359 55.875 56.100 0.224 0.000 1.022 1289 R CB 0.414 30.830 30.300 0.194 0.000 0.976 1289 R HN 0.521 nan 8.270 nan 0.000 0.443 1290 E N 1.381 121.650 120.200 0.115 0.000 2.465 1290 E HA -0.105 4.244 4.350 -0.001 0.000 0.260 1290 E C -0.229 176.420 176.600 0.082 0.000 0.980 1290 E CA 0.539 56.991 56.400 0.087 0.000 0.927 1290 E CB 0.368 30.102 29.700 0.057 0.000 0.934 1290 E HN 0.643 nan 8.360 nan 0.000 0.459 1291 S N 1.798 117.544 115.700 0.078 0.000 3.445 1291 S HA -0.183 4.287 4.470 -0.001 0.000 0.319 1291 S C -0.573 174.061 174.600 0.058 0.000 1.209 1291 S CA 0.796 59.032 58.200 0.059 0.000 0.934 1291 S CB -0.877 62.344 63.200 0.035 0.000 0.999 1291 S HN 0.537 nan 8.310 nan 0.000 0.582 1292 Q N 0.728 120.587 119.800 0.098 0.000 2.312 1292 Q HA 0.485 4.825 4.340 -0.001 0.000 0.263 1292 Q C -2.493 173.546 176.000 0.064 0.000 0.995 1292 Q CA -2.267 53.554 55.803 0.030 0.000 0.853 1292 Q CB 1.101 29.813 28.738 -0.043 0.000 1.300 1292 Q HN 0.200 nan 8.270 nan 0.000 0.448 1293 P HA 0.253 nan 4.420 nan 0.000 0.280 1293 P C -1.212 176.039 177.300 -0.081 0.000 1.244 1293 P CA -0.126 62.985 63.100 0.019 0.000 0.784 1293 P CB 0.559 32.249 31.700 -0.017 0.000 0.913 1294 Y N 0.648 120.945 120.300 -0.005 0.000 2.499 1294 Y HA 0.481 5.030 4.550 -0.001 0.000 0.347 1294 Y C 0.946 176.774 175.900 -0.119 0.000 0.987 1294 Y CA -0.839 57.198 58.100 -0.105 0.000 1.044 1294 Y CB 2.491 40.810 38.460 -0.235 0.000 1.245 1294 Y HN 0.271 nan 8.280 nan 0.000 0.461 1295 R N 2.049 122.543 120.500 -0.010 0.000 2.346 1295 R HA 0.505 4.845 4.340 -0.001 0.000 0.311 1295 R C -1.987 174.284 176.300 -0.049 0.000 0.983 1295 R CA -0.439 55.682 56.100 0.035 0.000 0.880 1295 R CB 0.612 30.926 30.300 0.024 0.000 1.100 1295 R HN 0.693 nan 8.270 nan 0.000 0.453 1296 Y N 1.512 121.935 120.300 0.206 0.000 2.429 1296 Y HA 0.393 4.942 4.550 -0.001 0.000 0.342 1296 Y C 0.105 176.088 175.900 0.138 0.000 1.004 1296 Y CA -0.510 57.727 58.100 0.228 0.000 1.075 1296 Y CB 2.534 41.197 38.460 0.338 0.000 1.214 1296 Y HN 0.649 nan 8.280 nan 0.000 0.455 1297 T N -0.529 114.148 114.554 0.207 0.000 2.933 1297 T HA 0.836 5.186 4.350 -0.001 0.000 0.305 1297 T C -1.592 173.091 174.700 -0.028 0.000 1.092 1297 T CA -0.769 61.377 62.100 0.077 0.000 1.008 1297 T CB 1.254 70.141 68.868 0.032 0.000 1.102 1297 T HN 0.366 nan 8.240 nan 0.000 0.469 1298 V N 2.891 122.734 119.914 -0.118 0.000 2.709 1298 V HA 0.778 4.898 4.120 -0.001 0.000 0.308 1298 V C -0.540 175.471 176.094 -0.139 0.000 1.062 1298 V CA -1.006 61.122 62.300 -0.286 0.000 0.901 1298 V CB 1.944 33.325 31.823 -0.738 0.000 1.003 1298 V HN 1.227 nan 8.190 nan 0.000 0.425 1299 K N 2.887 123.270 120.400 -0.028 0.000 2.482 1299 K HA 0.974 5.294 4.320 -0.001 0.000 0.257 1299 K C -0.942 175.869 176.600 0.350 0.000 0.969 1299 K CA -0.781 55.590 56.287 0.140 0.000 0.842 1299 K CB 2.804 35.373 32.500 0.115 0.000 1.359 1299 K HN 0.774 nan 8.250 nan 0.000 0.441 1300 A N 1.483 124.477 122.820 0.290 0.000 2.337 1300 A HA 0.678 4.998 4.320 -0.001 0.000 0.331 1300 A C -1.057 176.450 177.584 -0.128 0.000 1.137 1300 A CA -0.951 51.095 52.037 0.015 0.000 0.807 1300 A CB 1.464 20.389 19.000 -0.125 0.000 1.250 1300 A HN 0.775 nan 8.150 nan 0.000 0.468 1301 R N 0.814 120.960 120.500 -0.590 0.000 2.686 1301 R HA 0.507 4.847 4.340 -0.001 0.000 0.286 1301 R C -1.075 174.877 176.300 -0.580 0.000 0.969 1301 R CA -0.435 55.127 56.100 -0.896 0.000 0.898 1301 R CB 1.262 30.445 30.300 -1.861 0.000 1.183 1301 R HN 1.036 nan 8.270 nan 0.000 0.456 1302 N N 1.444 119.870 118.700 -0.455 0.000 3.343 1302 N HA 0.241 4.980 4.740 -0.001 0.000 0.330 1302 N C 0.787 176.112 175.510 -0.308 0.000 1.560 1302 N CA -0.285 52.558 53.050 -0.345 0.000 0.752 1302 N CB -0.091 38.222 38.487 -0.289 0.000 1.863 1302 N HN 0.444 nan 8.380 nan 0.000 0.636 1303 G N -0.773 107.869 108.800 -0.264 0.000 2.450 1303 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.220 1303 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.220 1303 G C 1.119 175.920 174.900 -0.164 0.000 1.130 1303 G CA 1.385 46.366 45.100 -0.198 0.000 0.760 1303 G HN 0.836 nan 8.290 nan 0.000 0.557 1304 A N -0.718 122.007 122.820 -0.159 0.000 2.169 1304 A HA 0.553 4.873 4.320 -0.001 0.000 0.212 1304 A C 1.425 178.939 177.584 -0.118 0.000 1.153 1304 A CA 1.537 53.506 52.037 -0.113 0.000 0.756 1304 A CB -0.250 18.705 19.000 -0.076 0.000 0.813 1304 A HN 1.713 nan 8.150 nan 0.000 0.471 1305 G N -2.482 106.202 108.800 -0.193 0.000 2.298 1305 G HA2 0.033 3.992 3.960 -0.001 0.000 0.309 1305 G HA3 0.033 3.992 3.960 -0.001 0.000 0.309 1305 G C -1.179 173.546 174.900 -0.293 0.000 1.279 1305 G CA -0.626 44.342 45.100 -0.221 0.000 1.042 1305 G HN 0.395 nan 8.290 nan 0.000 0.480 1306 W N 1.097 122.369 121.300 -0.046 0.000 2.315 1306 W HA 0.569 5.228 4.660 -0.001 0.000 0.316 1306 W C 0.958 177.458 176.519 -0.033 0.000 1.211 1306 W CA 0.686 58.004 57.345 -0.045 0.000 1.201 1306 W CB 1.432 30.871 29.460 -0.036 0.000 1.184 1306 W HN 0.877 nan 8.180 nan 0.000 0.544 1307 G N 2.955 111.882 108.800 0.212 0.000 2.532 1307 G HA2 0.601 4.560 3.960 -0.001 0.000 0.291 1307 G HA3 0.601 4.560 3.960 -0.001 0.000 0.291 1307 G C -2.393 172.587 174.900 0.134 0.000 1.349 1307 G CA -1.327 43.851 45.100 0.129 0.000 1.038 1307 G HN 0.241 nan 8.290 nan 0.000 0.518 1308 P HA 0.172 nan 4.420 nan 0.000 0.274 1308 P C -0.543 176.797 177.300 0.068 0.000 1.246 1308 P CA -0.129 63.012 63.100 0.069 0.000 0.795 1308 P CB 1.008 32.742 31.700 0.056 0.000 1.006 1309 E N 0.813 121.039 120.200 0.043 0.000 2.214 1309 E HA 0.488 4.838 4.350 -0.001 0.000 0.274 1309 E C -0.611 176.008 176.600 0.032 0.000 0.977 1309 E CA -1.144 55.272 56.400 0.028 0.000 0.827 1309 E CB 1.302 31.002 29.700 0.000 0.000 1.130 1309 E HN 0.176 nan 8.360 nan 0.000 0.394 1310 R N 1.426 121.939 120.500 0.022 0.000 2.312 1310 R HA 0.181 4.520 4.340 -0.001 0.000 0.311 1310 R C -0.670 175.662 176.300 0.054 0.000 1.004 1310 R CA -0.264 55.860 56.100 0.039 0.000 0.902 1310 R CB 1.058 31.377 30.300 0.032 0.000 1.073 1310 R HN 0.764 nan 8.270 nan 0.000 0.457 1311 E N 2.503 122.752 120.200 0.082 0.000 2.320 1311 E HA 0.770 5.119 4.350 -0.001 0.000 0.264 1311 E C -1.716 174.982 176.600 0.163 0.000 0.923 1311 E CA -1.174 55.297 56.400 0.118 0.000 0.796 1311 E CB 1.758 31.510 29.700 0.087 0.000 1.262 1311 E HN 0.619 nan 8.360 nan 0.000 0.428 1312 A N 2.616 125.570 122.820 0.222 0.000 2.547 1312 A HA 0.472 4.792 4.320 -0.001 0.000 0.298 1312 A C -1.797 175.927 177.584 0.234 0.000 1.062 1312 A CA -0.684 51.489 52.037 0.227 0.000 0.748 1312 A CB 0.735 19.936 19.000 0.335 0.000 1.288 1312 A HN 0.425 nan 8.150 nan 0.000 0.396 1313 I N 3.355 123.997 120.570 0.122 0.000 2.339 1313 I HA 0.549 4.718 4.170 -0.001 0.000 0.290 1313 I C -0.380 175.750 176.117 0.021 0.000 0.994 1313 I CA -0.235 61.127 61.300 0.103 0.000 1.191 1313 I CB 1.261 39.294 38.000 0.055 0.000 1.343 1313 I HN 0.459 nan 8.210 nan 0.000 0.458 1314 I N 5.707 126.304 120.570 0.044 0.000 2.686 1314 I HA 0.375 4.544 4.170 -0.001 0.000 0.295 1314 I C -0.650 175.494 176.117 0.044 0.000 1.114 1314 I CA -0.644 60.592 61.300 -0.108 0.000 1.038 1314 I CB 2.178 39.827 38.000 -0.585 0.000 1.238 1314 I HN 0.490 nan 8.210 nan 0.000 0.420 1315 N N 5.968 124.668 118.700 0.000 0.000 2.483 1315 N HA 0.349 5.088 4.740 -0.001 0.000 0.267 1315 N C 0.571 176.091 175.510 0.016 0.000 0.998 1315 N CA -0.416 52.668 53.050 0.056 0.000 0.918 1315 N CB 1.666 40.175 38.487 0.036 0.000 1.215 1315 N HN 0.570 nan 8.380 nan 0.000 0.500 1316 L N 2.186 123.432 121.223 0.039 0.000 2.187 1316 L HA -0.138 4.201 4.340 -0.001 0.000 0.213 1316 L C 2.153 179.030 176.870 0.013 0.000 1.100 1316 L CA 1.317 56.164 54.840 0.011 0.000 0.765 1316 L CB -0.309 41.765 42.059 0.026 0.000 0.904 1316 L HN 0.577 nan 8.230 nan 0.000 0.437 1317 A N -0.365 122.471 122.820 0.025 0.000 2.067 1317 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 1317 A C 1.659 179.248 177.584 0.008 0.000 1.158 1317 A CA 1.750 53.798 52.037 0.019 0.000 0.661 1317 A CB -0.455 18.559 19.000 0.025 0.000 0.801 1317 A HN 0.464 nan 8.150 nan 0.000 0.452 1318 T N -4.088 110.467 114.554 0.002 0.000 3.624 1318 T HA 0.454 4.804 4.350 -0.001 0.000 0.244 1318 T C 0.394 175.084 174.700 -0.017 0.000 1.063 1318 T CA -0.127 61.970 62.100 -0.005 0.000 1.252 1318 T CB 0.742 69.608 68.868 -0.003 0.000 1.021 1318 T HN 0.182 nan 8.240 nan 0.000 0.590 1319 Q N 2.340 122.127 119.800 -0.021 0.000 2.389 1319 Q HA 0.731 5.070 4.340 -0.001 0.000 0.198 1319 Q C -0.810 175.180 176.000 -0.016 0.000 0.967 1319 Q CA 1.722 57.504 55.803 -0.035 0.000 0.863 1319 Q CB -0.362 28.343 28.738 -0.055 0.000 0.987 1319 Q HN 0.800 nan 8.270 nan 0.000 0.557 1320 P HA 0.000 nan 4.420 nan 0.000 0.216 1320 P CA 0.000 nan 63.100 nan 0.000 0.800 1320 P CB 0.000 nan 31.700 nan 0.000 0.726