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 1tzn_1_b DATA FIRST_RESID 1038 DATA SEQUENCE ScRRAFDLYF VLDKSGSVAN NWIEIYNFVQ QLAERFVSPE MRLSFIVFSS DATA SEQUENCE QATIILPLTG DRGKISKGLE DLKRVSPVGE TYIHEGLKLA NEQIQKAGGL DATA SEQUENCE KTSSIIIALT DGKLDGLVPS YAEKEAKISR SLGASVYCVG VLDFEQAQLE DATA SEQUENCE RIADSKEQVF PVKGGFQALK GIINSILAQS c 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 1038 S HA 0.000 nan 4.470 nan 0.000 0.327 1038 S C 0.000 174.613 174.600 0.021 0.000 1.055 1038 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1038 S CB 0.000 63.206 63.200 0.010 0.000 0.593 1039 c N 2.001 120.616 118.600 0.025 0.000 2.399 1039 c HA 0.974 5.544 4.570 0.000 0.000 0.348 1039 c C -0.121 173.985 174.090 0.027 0.000 1.183 1039 c CA -0.492 55.865 56.329 0.048 0.000 2.023 1039 c CB 0.818 43.364 42.510 0.060 0.000 2.361 1039 c HN 0.821 nan 8.230 nan 0.000 0.521 1040 R N 0.073 120.606 120.500 0.055 0.000 2.869 1040 R HA 0.654 4.994 4.340 0.000 0.000 0.263 1040 R C 0.088 176.484 176.300 0.161 0.000 1.066 1040 R CA -0.761 55.332 56.100 -0.011 0.000 0.960 1040 R CB 1.460 31.600 30.300 -0.266 0.000 1.221 1040 R HN 0.746 nan 8.270 nan 0.000 0.474 1041 R N -0.493 120.076 120.500 0.115 0.000 2.561 1041 R HA 0.380 4.720 4.340 0.000 0.000 0.213 1041 R C -0.283 176.190 176.300 0.289 0.000 0.885 1041 R CA 0.239 56.485 56.100 0.243 0.000 1.002 1041 R CB 0.470 30.837 30.300 0.111 0.000 1.432 1041 R HN 0.443 nan 8.270 nan 0.000 0.651 1042 A N 1.773 124.631 122.820 0.063 0.000 2.316 1042 A HA 0.630 4.950 4.320 0.000 0.000 0.311 1042 A C -1.078 176.441 177.584 -0.109 0.000 1.339 1042 A CA -0.169 51.886 52.037 0.030 0.000 0.960 1042 A CB -0.271 18.703 19.000 -0.043 0.000 1.152 1042 A HN 0.102 nan 8.150 nan 0.000 0.547 1043 F N 1.026 120.886 119.950 -0.149 0.000 2.522 1043 F HA 0.429 4.956 4.527 0.000 0.000 0.324 1043 F C -0.100 175.560 175.800 -0.233 0.000 1.077 1043 F CA -0.871 57.005 58.000 -0.206 0.000 0.944 1043 F CB 2.198 41.011 39.000 -0.311 0.000 1.175 1043 F HN 0.459 nan 8.300 nan 0.000 0.468 1044 D N 4.040 124.369 120.400 -0.118 0.000 2.453 1044 D HA 0.339 4.979 4.640 0.000 0.000 0.238 1044 D C -0.663 175.369 176.300 -0.447 0.000 1.088 1044 D CA -0.127 53.699 54.000 -0.291 0.000 0.854 1044 D CB 1.877 42.466 40.800 -0.351 0.000 1.076 1044 D HN 0.302 nan 8.370 nan 0.000 0.533 1045 L N 2.447 123.457 121.223 -0.355 0.000 2.276 1045 L HA 0.317 4.657 4.340 0.000 0.000 0.286 1045 L C -0.628 176.048 176.870 -0.324 0.000 1.061 1045 L CA -0.753 53.884 54.840 -0.338 0.000 0.807 1045 L CB 0.398 42.360 42.059 -0.162 0.000 1.177 1045 L HN 0.209 nan 8.230 nan 0.000 0.429 1046 Y N 2.743 122.977 120.300 -0.110 0.000 2.331 1046 Y HA 0.371 4.921 4.550 0.000 0.000 0.338 1046 Y C -0.309 175.557 175.900 -0.058 0.000 0.976 1046 Y CA -0.656 57.469 58.100 0.041 0.000 1.137 1046 Y CB 1.060 39.554 38.460 0.056 0.000 1.172 1046 Y HN 0.294 nan 8.280 nan 0.000 0.478 1047 F N 2.823 123.002 119.950 0.382 0.000 2.318 1047 F HA 0.349 4.876 4.527 0.000 0.000 0.356 1047 F C -0.170 175.834 175.800 0.341 0.000 1.109 1047 F CA -1.015 57.210 58.000 0.375 0.000 1.234 1047 F CB 0.329 39.633 39.000 0.507 0.000 1.545 1047 F HN 0.098 nan 8.300 nan 0.000 0.534 1048 V N 4.962 125.110 119.914 0.389 0.000 2.439 1048 V HA 0.167 4.287 4.120 0.000 0.000 0.271 1048 V C 0.223 176.504 176.094 0.312 0.000 1.040 1048 V CA -0.232 62.291 62.300 0.371 0.000 1.002 1048 V CB 0.546 32.593 31.823 0.372 0.000 1.000 1048 V HN 0.421 nan 8.190 nan 0.000 0.477 1049 L N 4.480 125.820 121.223 0.195 0.000 2.313 1049 L HA 0.504 4.844 4.340 0.000 0.000 0.283 1049 L C 0.133 176.731 176.870 -0.454 0.000 1.013 1049 L CA -0.590 54.281 54.840 0.052 0.000 0.816 1049 L CB 1.803 44.019 42.059 0.262 0.000 1.236 1049 L HN 0.506 nan 8.230 nan 0.000 0.419 1050 D N 4.251 124.310 120.400 -0.568 0.000 2.359 1050 D HA 0.010 4.650 4.640 0.000 0.000 0.250 1050 D C 0.266 176.380 176.300 -0.309 0.000 1.264 1050 D CA -0.197 53.226 54.000 -0.962 0.000 0.911 1050 D CB 0.938 41.562 40.800 -0.294 0.000 1.056 1050 D HN 0.592 nan 8.370 nan 0.000 0.499 1051 K N 1.606 121.787 120.400 -0.365 0.000 2.811 1051 K HA 0.175 4.495 4.320 0.000 0.000 0.217 1051 K C 0.159 176.649 176.600 -0.183 0.000 1.115 1051 K CA -0.777 55.345 56.287 -0.276 0.000 1.179 1051 K CB 0.078 32.335 32.500 -0.406 0.000 0.994 1051 K HN 0.166 nan 8.250 nan 0.000 0.464 1052 S N -1.046 114.599 115.700 -0.091 0.000 2.632 1052 S HA 0.302 4.772 4.470 0.000 0.000 0.271 1052 S C 1.408 175.990 174.600 -0.029 0.000 1.260 1052 S CA -0.412 57.770 58.200 -0.030 0.000 1.010 1052 S CB 1.394 64.620 63.200 0.043 0.000 0.965 1052 S HN 0.327 nan 8.310 nan 0.000 0.534 1053 G N 1.171 109.953 108.800 -0.029 0.000 2.450 1053 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 1053 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 1053 G C 1.597 176.500 174.900 0.004 0.000 1.130 1053 G CA 1.043 46.129 45.100 -0.023 0.000 0.760 1053 G HN 1.079 nan 8.290 nan 0.000 0.557 1054 S N 0.321 116.033 115.700 0.020 0.000 2.400 1054 S HA -0.120 4.350 4.470 0.000 0.000 0.232 1054 S C 1.786 176.419 174.600 0.055 0.000 1.025 1054 S CA 1.504 59.727 58.200 0.038 0.000 0.993 1054 S CB -0.495 62.736 63.200 0.052 0.000 0.808 1054 S HN 0.868 nan 8.310 nan 0.000 0.478 1055 V N -2.109 117.844 119.914 0.065 0.000 2.933 1055 V HA 0.847 4.967 4.120 0.000 0.000 0.374 1055 V C 1.328 177.488 176.094 0.111 0.000 1.321 1055 V CA -0.239 62.120 62.300 0.099 0.000 1.290 1055 V CB -0.570 31.330 31.823 0.129 0.000 1.346 1055 V HN 0.412 nan 8.190 nan 0.000 0.560 1056 A N 0.788 123.644 122.820 0.061 0.000 2.119 1056 A HA 0.051 4.371 4.320 0.000 0.000 0.216 1056 A C 1.829 179.461 177.584 0.080 0.000 1.152 1056 A CA 1.517 53.578 52.037 0.040 0.000 0.708 1056 A CB -0.581 18.413 19.000 -0.010 0.000 0.805 1056 A HN 0.717 nan 8.150 nan 0.000 0.460 1057 N N 0.021 118.771 118.700 0.083 0.000 2.197 1057 N HA -0.070 4.670 4.740 0.000 0.000 0.184 1057 N C -0.073 175.502 175.510 0.109 0.000 1.030 1057 N CA 0.972 54.070 53.050 0.079 0.000 0.851 1057 N CB -0.119 38.400 38.487 0.054 0.000 1.003 1057 N HN 0.372 nan 8.380 nan 0.000 0.430 1058 N N 0.687 119.457 118.700 0.116 0.000 2.758 1058 N HA 0.014 4.754 4.740 0.000 0.000 0.293 1058 N C 0.139 175.738 175.510 0.148 0.000 1.273 1058 N CA -0.277 52.836 53.050 0.105 0.000 1.022 1058 N CB -0.173 38.357 38.487 0.072 0.000 1.334 1058 N HN 0.418 nan 8.380 nan 0.000 0.519 1059 W N 0.517 121.826 121.300 0.015 0.000 2.409 1059 W HA -0.073 4.587 4.660 0.000 0.000 0.299 1059 W C 1.352 177.904 176.519 0.055 0.000 1.203 1059 W CA 0.316 57.672 57.345 0.017 0.000 1.298 1059 W CB -0.093 29.361 29.460 -0.011 0.000 1.127 1059 W HN 0.225 nan 8.180 nan 0.000 0.528 1060 I N 2.250 122.793 120.570 -0.044 0.000 2.151 1060 I HA -0.324 3.846 4.170 0.000 0.000 0.243 1060 I C 2.240 178.271 176.117 -0.144 0.000 1.080 1060 I CA 2.193 63.433 61.300 -0.099 0.000 1.339 1060 I CB -0.718 37.302 38.000 0.034 0.000 1.039 1060 I HN 0.050 nan 8.210 nan 0.000 0.409 1061 E N 0.281 120.424 120.200 -0.096 0.000 2.097 1061 E HA -0.254 4.096 4.350 0.000 0.000 0.196 1061 E C 2.320 178.845 176.600 -0.124 0.000 1.000 1061 E CA 1.983 58.331 56.400 -0.087 0.000 0.804 1061 E CB -0.352 29.320 29.700 -0.046 0.000 0.740 1061 E HN 0.576 nan 8.360 nan 0.000 0.454 1062 I N 0.267 120.711 120.570 -0.211 0.000 2.226 1062 I HA -0.273 3.897 4.170 0.000 0.000 0.245 1062 I C 2.501 178.418 176.117 -0.334 0.000 1.100 1062 I CA 1.062 62.212 61.300 -0.251 0.000 1.374 1062 I CB -0.313 37.466 38.000 -0.369 0.000 1.057 1062 I HN 0.136 nan 8.210 nan 0.000 0.413 1063 Y N 2.438 122.306 120.300 -0.720 0.000 2.242 1063 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 1063 Y C 2.378 178.085 175.900 -0.322 0.000 1.137 1063 Y CA 1.365 59.096 58.100 -0.614 0.000 1.181 1063 Y CB -0.521 37.546 38.460 -0.656 0.000 0.989 1063 Y HN 0.182 nan 8.280 nan 0.000 0.527 1064 N N -0.115 118.343 118.700 -0.403 0.000 2.084 1064 N HA -0.229 4.511 4.740 0.000 0.000 0.190 1064 N C 1.867 177.208 175.510 -0.281 0.000 1.030 1064 N CA 1.690 54.509 53.050 -0.384 0.000 0.849 1064 N CB -1.060 37.309 38.487 -0.197 0.000 1.012 1064 N HN 0.439 nan 8.380 nan 0.000 0.423 1065 F N 1.933 121.717 119.950 -0.276 0.000 2.216 1065 F HA -0.090 4.437 4.527 0.000 0.000 0.300 1065 F C 1.979 177.710 175.800 -0.114 0.000 1.085 1065 F CA 0.803 58.699 58.000 -0.173 0.000 1.326 1065 F CB -0.028 38.907 39.000 -0.109 0.000 1.027 1065 F HN -0.227 nan 8.300 nan 0.000 0.497 1066 V N -0.072 119.734 119.914 -0.180 0.000 3.306 1066 V HA -0.106 4.014 4.120 0.000 0.000 0.264 1066 V C 2.032 177.858 176.094 -0.447 0.000 1.149 1066 V CA 1.198 63.355 62.300 -0.238 0.000 1.143 1066 V CB -0.116 31.550 31.823 -0.262 0.000 0.767 1066 V HN 0.353 nan 8.190 nan 0.000 0.476 1067 Q N 0.089 119.566 119.800 -0.538 0.000 2.304 1067 Q HA -0.006 4.334 4.340 0.000 0.000 0.204 1067 Q C 2.090 177.882 176.000 -0.346 0.000 0.936 1067 Q CA 1.074 56.561 55.803 -0.528 0.000 0.878 1067 Q CB 0.195 28.440 28.738 -0.823 0.000 0.983 1067 Q HN 0.657 nan 8.270 nan 0.000 0.516 1068 Q N -0.016 119.581 119.800 -0.337 0.000 2.369 1068 Q HA -0.055 4.285 4.340 0.000 0.000 0.206 1068 Q C 1.692 177.519 176.000 -0.288 0.000 0.963 1068 Q CA 0.491 56.136 55.803 -0.264 0.000 0.894 1068 Q CB 0.317 28.914 28.738 -0.236 0.000 0.965 1068 Q HN 0.131 nan 8.270 nan 0.000 0.475 1069 L N -0.411 120.616 121.223 -0.327 0.000 2.253 1069 L HA 0.166 4.506 4.340 0.000 0.000 0.205 1069 L C 1.968 178.783 176.870 -0.092 0.000 1.078 1069 L CA 1.097 55.780 54.840 -0.261 0.000 0.805 1069 L CB -0.291 41.622 42.059 -0.243 0.000 0.963 1069 L HN 0.038 nan 8.230 nan 0.000 0.459 1070 A N -1.187 121.574 122.820 -0.099 0.000 2.119 1070 A HA -0.150 4.170 4.320 0.000 0.000 0.217 1070 A C 2.195 179.738 177.584 -0.068 0.000 1.153 1070 A CA 1.286 53.297 52.037 -0.045 0.000 0.692 1070 A CB -0.480 18.475 19.000 -0.076 0.000 0.799 1070 A HN 0.545 nan 8.150 nan 0.000 0.458 1071 E N -0.510 119.613 120.200 -0.129 0.000 2.230 1071 E HA -0.145 4.205 4.350 0.000 0.000 0.192 1071 E C 2.080 178.591 176.600 -0.148 0.000 0.987 1071 E CA 0.691 57.017 56.400 -0.124 0.000 0.841 1071 E CB 0.026 29.644 29.700 -0.138 0.000 0.783 1071 E HN 0.466 nan 8.360 nan 0.000 0.481 1072 R N 0.286 120.644 120.500 -0.235 0.000 2.056 1072 R HA -0.003 4.337 4.340 0.000 0.000 0.220 1072 R C 0.028 176.138 176.300 -0.316 0.000 1.187 1072 R CA 1.038 56.914 56.100 -0.373 0.000 0.932 1072 R CB -0.883 29.009 30.300 -0.681 0.000 0.821 1072 R HN -0.017 nan 8.270 nan 0.000 0.449 1073 F N 1.558 121.449 119.950 -0.098 0.000 2.506 1073 F HA 0.106 4.633 4.527 0.000 0.000 0.353 1073 F C 0.291 176.050 175.800 -0.069 0.000 1.194 1073 F CA -0.034 57.908 58.000 -0.097 0.000 1.048 1073 F CB 0.344 39.279 39.000 -0.109 0.000 1.160 1073 F HN -0.097 nan 8.300 nan 0.000 0.598 1074 V N 1.830 121.792 119.914 0.080 0.000 2.940 1074 V HA 0.117 4.237 4.120 0.000 0.000 0.366 1074 V C 0.522 176.637 176.094 0.035 0.000 1.353 1074 V CA -0.270 62.052 62.300 0.036 0.000 1.232 1074 V CB 0.144 31.965 31.823 -0.003 0.000 1.278 1074 V HN 0.648 nan 8.190 nan 0.000 0.546 1075 S N 1.446 117.180 115.700 0.056 0.000 2.513 1075 S HA 0.391 4.861 4.470 0.000 0.000 0.276 1075 S C -1.332 173.284 174.600 0.027 0.000 1.254 1075 S CA -1.164 57.060 58.200 0.039 0.000 1.053 1075 S CB 1.595 64.825 63.200 0.049 0.000 0.958 1075 S HN 0.222 nan 8.310 nan 0.000 0.491 1076 P HA -0.070 nan 4.420 nan 0.000 0.224 1076 P C 0.237 177.541 177.300 0.007 0.000 1.142 1076 P CA 1.096 64.201 63.100 0.008 0.000 0.778 1076 P CB 0.103 31.807 31.700 0.006 0.000 0.764 1077 E N -1.894 118.316 120.200 0.018 0.000 2.474 1077 E HA 0.115 4.465 4.350 0.000 0.000 0.195 1077 E C 0.368 176.980 176.600 0.020 0.000 1.039 1077 E CA 0.053 56.465 56.400 0.020 0.000 0.881 1077 E CB -0.035 29.689 29.700 0.040 0.000 0.970 1077 E HN 0.157 nan 8.360 nan 0.000 0.486 1078 M N 1.907 121.515 119.600 0.014 0.000 3.561 1078 M HA 0.166 4.646 4.480 0.000 0.000 0.230 1078 M C -0.425 175.855 176.300 -0.034 0.000 1.387 1078 M CA 0.080 55.374 55.300 -0.009 0.000 1.570 1078 M CB -0.589 32.017 32.600 0.009 0.000 1.057 1078 M HN -0.130 nan 8.290 nan 0.000 0.607 1079 R N 1.082 121.547 120.500 -0.058 0.000 2.421 1079 R HA 0.361 4.701 4.340 0.000 0.000 0.305 1079 R C -0.258 175.967 176.300 -0.125 0.000 1.039 1079 R CA 0.138 56.187 56.100 -0.085 0.000 1.003 1079 R CB 0.480 30.730 30.300 -0.082 0.000 0.959 1079 R HN 0.468 nan 8.270 nan 0.000 0.427 1080 L N 1.080 122.221 121.223 -0.136 0.000 2.352 1080 L HA 0.491 4.831 4.340 0.000 0.000 0.269 1080 L C 0.335 177.052 176.870 -0.255 0.000 1.034 1080 L CA -0.598 54.147 54.840 -0.158 0.000 0.806 1080 L CB 1.851 43.758 42.059 -0.254 0.000 1.244 1080 L HN 0.530 nan 8.230 nan 0.000 0.447 1081 S N 0.594 116.196 115.700 -0.164 0.000 2.566 1081 S HA 0.660 5.130 4.470 0.000 0.000 0.273 1081 S C -1.314 173.374 174.600 0.146 0.000 1.157 1081 S CA -0.526 57.639 58.200 -0.058 0.000 0.938 1081 S CB 0.732 64.085 63.200 0.254 0.000 1.087 1081 S HN 0.265 nan 8.310 nan 0.000 0.474 1082 F N 3.822 123.915 119.950 0.238 0.000 2.450 1082 F HA 0.720 5.247 4.527 -0.000 0.000 0.332 1082 F C 0.325 176.265 175.800 0.232 0.000 1.093 1082 F CA -1.254 56.891 58.000 0.242 0.000 1.003 1082 F CB 1.344 40.418 39.000 0.123 0.000 1.151 1082 F HN 0.412 nan 8.300 nan 0.000 0.474 1083 I N 2.750 123.602 120.570 0.469 0.000 2.752 1083 I HA 0.533 4.703 4.170 0.000 0.000 0.295 1083 I C -1.387 174.894 176.117 0.274 0.000 1.219 1083 I CA -1.202 60.291 61.300 0.321 0.000 1.030 1083 I CB 2.557 40.733 38.000 0.292 0.000 1.259 1083 I HN 0.356 nan 8.210 nan 0.000 0.423 1084 V N 2.747 122.778 119.914 0.195 0.000 2.525 1084 V HA 0.685 4.805 4.120 0.000 0.000 0.299 1084 V C -0.818 175.329 176.094 0.088 0.000 1.034 1084 V CA -0.561 61.792 62.300 0.088 0.000 0.863 1084 V CB 1.274 33.127 31.823 0.051 0.000 0.999 1084 V HN 0.621 nan 8.190 nan 0.000 0.423 1085 F N 3.559 123.568 119.950 0.098 0.000 2.557 1085 F HA 1.028 5.555 4.527 0.000 0.000 0.336 1085 F C 0.602 176.427 175.800 0.043 0.000 1.058 1085 F CA -0.120 57.917 58.000 0.062 0.000 0.988 1085 F CB 1.658 40.694 39.000 0.059 0.000 1.275 1085 F HN 0.912 nan 8.300 nan 0.000 0.488 1086 S N -1.096 114.866 115.700 0.437 0.000 7.064 1086 S HA 0.050 4.520 4.470 0.000 0.000 0.075 1086 S C 0.777 175.478 174.600 0.169 0.000 1.503 1086 S CA 0.230 58.578 58.200 0.246 0.000 0.965 1086 S CB -0.615 62.614 63.200 0.049 0.000 1.243 1086 S HN 0.535 nan 8.310 nan 0.000 0.551 1087 S N 1.437 117.205 115.700 0.112 0.000 2.527 1087 S HA 0.422 4.892 4.470 0.000 0.000 0.222 1087 S C 0.314 175.095 174.600 0.300 0.000 0.985 1087 S CA 0.590 58.884 58.200 0.157 0.000 0.921 1087 S CB -0.126 63.126 63.200 0.085 0.000 0.772 1087 S HN 0.623 nan 8.310 nan 0.000 0.529 1088 Q N -0.835 119.091 119.800 0.211 0.000 2.766 1088 Q HA 0.483 4.823 4.340 0.000 0.000 0.240 1088 Q C -1.810 174.273 176.000 0.139 0.000 0.993 1088 Q CA -0.357 55.534 55.803 0.147 0.000 1.006 1088 Q CB 0.902 29.693 28.738 0.089 0.000 1.804 1088 Q HN 0.239 nan 8.270 nan 0.000 0.464 1089 A N 1.514 124.415 122.820 0.136 0.000 2.304 1089 A HA 0.865 5.185 4.320 0.000 0.000 0.271 1089 A C -0.319 177.328 177.584 0.106 0.000 1.091 1089 A CA 0.457 52.595 52.037 0.168 0.000 0.812 1089 A CB 0.830 19.954 19.000 0.207 0.000 1.056 1089 A HN 0.704 nan 8.150 nan 0.000 0.489 1090 T N -1.488 113.134 114.554 0.114 0.000 2.916 1090 T HA 0.587 4.937 4.350 0.000 0.000 0.305 1090 T C -0.534 174.236 174.700 0.118 0.000 1.119 1090 T CA -0.438 61.716 62.100 0.091 0.000 1.008 1090 T CB 0.811 69.720 68.868 0.068 0.000 1.129 1090 T HN 0.426 nan 8.240 nan 0.000 0.480 1091 I N 3.931 124.564 120.570 0.104 0.000 2.260 1091 I HA 0.114 4.284 4.170 0.000 0.000 0.297 1091 I C 1.130 177.328 176.117 0.136 0.000 1.143 1091 I CA -0.743 60.633 61.300 0.125 0.000 1.271 1091 I CB -0.020 38.037 38.000 0.095 0.000 1.461 1091 I HN 0.591 nan 8.210 nan 0.000 0.530 1092 I N 4.662 125.344 120.570 0.186 0.000 2.163 1092 I HA -0.115 4.055 4.170 0.000 0.000 0.240 1092 I C 0.791 177.032 176.117 0.206 0.000 1.081 1092 I CA 1.485 62.905 61.300 0.200 0.000 1.353 1092 I CB -0.528 37.631 38.000 0.265 0.000 1.054 1092 I HN 0.385 nan 8.210 nan 0.000 0.407 1093 L N 1.760 123.126 121.223 0.238 0.000 2.372 1093 L HA 0.548 4.888 4.340 0.000 0.000 0.274 1093 L C -2.601 174.287 176.870 0.030 0.000 0.988 1093 L CA -1.889 53.005 54.840 0.089 0.000 0.833 1093 L CB 1.624 43.621 42.059 -0.104 0.000 1.236 1093 L HN -0.199 nan 8.230 nan 0.000 0.410 1094 P HA 0.035 nan 4.420 nan 0.000 0.278 1094 P C -1.211 176.102 177.300 0.022 0.000 1.270 1094 P CA -0.335 62.794 63.100 0.047 0.000 0.800 1094 P CB 0.351 32.072 31.700 0.035 0.000 1.142 1095 L N 0.304 121.563 121.223 0.060 0.000 2.282 1095 L HA 0.518 4.858 4.340 0.000 0.000 0.287 1095 L C -0.136 176.724 176.870 -0.017 0.000 1.075 1095 L CA 0.839 55.698 54.840 0.031 0.000 0.839 1095 L CB -0.744 41.385 42.059 0.116 0.000 1.219 1095 L HN 0.279 nan 8.230 nan 0.000 0.434 1096 T N 2.126 116.644 114.554 -0.061 0.000 2.786 1096 T HA 0.591 4.941 4.350 0.000 0.000 0.316 1096 T C -0.183 174.475 174.700 -0.070 0.000 1.503 1096 T CA -0.125 61.944 62.100 -0.052 0.000 1.019 1096 T CB 1.228 70.073 68.868 -0.037 0.000 1.415 1096 T HN 0.574 nan 8.240 nan 0.000 0.496 1097 G N 1.594 110.365 108.800 -0.047 0.000 4.804 1097 G HA2 0.445 4.405 3.960 0.000 0.000 0.310 1097 G HA3 0.445 4.405 3.960 0.000 0.000 0.310 1097 G C -0.775 174.107 174.900 -0.030 0.000 1.389 1097 G CA -0.301 44.774 45.100 -0.041 0.000 1.106 1097 G HN 0.609 nan 8.290 nan 0.000 0.595 1098 D N -0.179 120.200 120.400 -0.036 0.000 2.446 1098 D HA 0.367 5.007 4.640 0.000 0.000 0.251 1098 D C 1.538 177.826 176.300 -0.021 0.000 1.137 1098 D CA -0.716 53.270 54.000 -0.022 0.000 0.890 1098 D CB 1.014 41.804 40.800 -0.016 0.000 1.071 1098 D HN -0.065 nan 8.370 nan 0.000 0.528 1099 R N 1.963 122.454 120.500 -0.014 0.000 2.261 1099 R HA -0.002 4.338 4.340 0.000 0.000 0.236 1099 R C 2.143 178.447 176.300 0.006 0.000 1.141 1099 R CA 1.226 57.323 56.100 -0.005 0.000 1.001 1099 R CB -0.476 29.823 30.300 -0.002 0.000 0.866 1099 R HN 0.553 nan 8.270 nan 0.000 0.468 1100 G N 0.371 109.174 108.800 0.004 0.000 2.422 1100 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 1100 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 1100 G C 1.146 176.056 174.900 0.017 0.000 1.146 1100 G CA 0.733 45.839 45.100 0.010 0.000 0.769 1100 G HN 0.339 nan 8.290 nan 0.000 0.547 1101 K N -0.537 119.870 120.400 0.011 0.000 2.334 1101 K HA 0.325 4.645 4.320 0.000 0.000 0.195 1101 K C 2.301 178.921 176.600 0.033 0.000 1.045 1101 K CA -0.164 56.135 56.287 0.020 0.000 1.004 1101 K CB 0.170 32.673 32.500 0.005 0.000 0.837 1101 K HN 0.270 nan 8.250 nan 0.000 0.510 1102 I N 0.817 121.392 120.570 0.009 0.000 2.142 1102 I HA -0.284 3.886 4.170 0.000 0.000 0.240 1102 I C 2.562 178.763 176.117 0.140 0.000 1.078 1102 I CA 1.139 62.452 61.300 0.021 0.000 1.343 1102 I CB -0.306 37.676 38.000 -0.030 0.000 1.046 1102 I HN 0.122 nan 8.210 nan 0.000 0.405 1103 S N 0.746 116.497 115.700 0.086 0.000 2.382 1103 S HA -0.254 4.216 4.470 0.000 0.000 0.228 1103 S C 2.061 176.725 174.600 0.106 0.000 1.027 1103 S CA 1.833 60.087 58.200 0.090 0.000 0.991 1103 S CB -0.161 63.070 63.200 0.051 0.000 0.823 1103 S HN 0.225 nan 8.310 nan 0.000 0.469 1104 K N 1.048 121.502 120.400 0.091 0.000 2.044 1104 K HA -0.025 4.295 4.320 0.000 0.000 0.210 1104 K C 2.002 178.676 176.600 0.124 0.000 1.049 1104 K CA 2.030 58.368 56.287 0.085 0.000 0.927 1104 K CB -1.326 31.214 32.500 0.067 0.000 0.713 1104 K HN 0.368 nan 8.250 nan 0.000 0.443 1105 G N 0.636 109.564 108.800 0.212 0.000 2.421 1105 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 1105 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 1105 G C 1.534 176.545 174.900 0.185 0.000 1.171 1105 G CA 0.965 46.266 45.100 0.336 0.000 0.775 1105 G HN 0.312 nan 8.290 nan 0.000 0.543 1106 L N 0.250 121.591 121.223 0.197 0.000 2.187 1106 L HA -0.085 4.255 4.340 0.000 0.000 0.213 1106 L C 2.824 179.753 176.870 0.098 0.000 1.100 1106 L CA 1.136 56.059 54.840 0.138 0.000 0.765 1106 L CB -0.338 41.825 42.059 0.173 0.000 0.904 1106 L HN 0.331 nan 8.230 nan 0.000 0.437 1107 E N -0.254 119.982 120.200 0.061 0.000 2.152 1107 E HA -0.168 4.182 4.350 0.000 0.000 0.192 1107 E C 1.565 178.135 176.600 -0.050 0.000 0.983 1107 E CA 0.938 57.338 56.400 -0.000 0.000 0.818 1107 E CB 0.042 29.757 29.700 0.025 0.000 0.758 1107 E HN 0.526 nan 8.360 nan 0.000 0.467 1108 D N 0.872 121.265 120.400 -0.011 0.000 2.137 1108 D HA -0.072 4.568 4.640 0.000 0.000 0.202 1108 D C 2.133 178.413 176.300 -0.034 0.000 0.970 1108 D CA 0.678 54.671 54.000 -0.012 0.000 0.837 1108 D CB -0.043 40.779 40.800 0.038 0.000 0.981 1108 D HN 0.156 nan 8.370 nan 0.000 0.475 1109 L N 0.948 122.150 121.223 -0.036 0.000 2.191 1109 L HA -0.143 4.197 4.340 0.000 0.000 0.212 1109 L C 2.506 179.357 176.870 -0.033 0.000 1.103 1109 L CA 0.877 55.758 54.840 0.068 0.000 0.769 1109 L CB -0.301 41.753 42.059 -0.008 0.000 0.908 1109 L HN -0.011 nan 8.230 nan 0.000 0.438 1110 K N 1.660 121.768 120.400 -0.487 0.000 2.057 1110 K HA -0.136 4.184 4.320 0.000 0.000 0.206 1110 K C 1.248 177.754 176.600 -0.157 0.000 1.050 1110 K CA 0.900 56.777 56.287 -0.683 0.000 0.935 1110 K CB 0.128 32.227 32.500 -0.669 0.000 0.715 1110 K HN 0.319 nan 8.250 nan 0.000 0.439 1111 R N 1.143 121.573 120.500 -0.117 0.000 4.390 1111 R HA 0.230 4.570 4.340 0.000 0.000 0.229 1111 R C -1.186 175.043 176.300 -0.119 0.000 1.674 1111 R CA -0.449 55.600 56.100 -0.085 0.000 1.526 1111 R CB 0.400 30.656 30.300 -0.072 0.000 1.418 1111 R HN -0.142 nan 8.270 nan 0.000 0.790 1112 V N 0.623 120.424 119.914 -0.188 0.000 2.680 1112 V HA 0.310 4.430 4.120 0.000 0.000 0.309 1112 V C -0.266 175.479 176.094 -0.582 0.000 1.052 1112 V CA -0.882 61.155 62.300 -0.437 0.000 0.908 1112 V CB 2.085 33.472 31.823 -0.726 0.000 1.001 1112 V HN 0.504 nan 8.190 nan 0.000 0.431 1113 S N 4.990 120.420 115.700 -0.451 0.000 2.528 1113 S HA 0.462 4.932 4.470 0.000 0.000 0.303 1113 S C -2.546 171.824 174.600 -0.383 0.000 1.123 1113 S CA -1.395 56.593 58.200 -0.353 0.000 1.138 1113 S CB 0.567 63.645 63.200 -0.203 0.000 0.984 1113 S HN 0.578 nan 8.310 nan 0.000 0.474 1114 P HA 0.130 nan 4.420 nan 0.000 0.259 1114 P C -0.993 176.199 177.300 -0.180 0.000 1.211 1114 P CA 0.299 63.194 63.100 -0.342 0.000 0.810 1114 P CB 0.464 32.023 31.700 -0.235 0.000 0.815 1115 V N 2.942 122.762 119.914 -0.157 0.000 3.098 1115 V HA 0.823 4.943 4.120 0.000 0.000 0.294 1115 V C -0.382 175.667 176.094 -0.075 0.000 1.351 1115 V CA 0.562 62.804 62.300 -0.096 0.000 0.999 1115 V CB 1.843 33.613 31.823 -0.088 0.000 1.104 1115 V HN 0.806 nan 8.190 nan 0.000 0.438 1116 G N 4.003 112.771 108.800 -0.053 0.000 2.381 1116 G HA2 0.114 4.074 3.960 0.000 0.000 0.672 1116 G HA3 0.114 4.074 3.960 0.000 0.000 0.672 1116 G C -0.816 174.047 174.900 -0.062 0.000 1.324 1116 G CA -0.287 44.785 45.100 -0.047 0.000 0.975 1116 G HN 0.900 nan 8.290 nan 0.000 0.593 1117 E N -0.761 119.368 120.200 -0.118 0.000 2.718 1117 E HA 0.355 4.705 4.350 0.000 0.000 0.263 1117 E C 0.431 176.933 176.600 -0.163 0.000 1.434 1117 E CA 0.568 56.827 56.400 -0.235 0.000 1.106 1117 E CB 0.129 29.495 29.700 -0.557 0.000 1.029 1117 E HN 0.444 nan 8.360 nan 0.000 0.631 1118 T N 1.935 116.360 114.554 -0.215 0.000 3.332 1118 T HA 0.217 4.567 4.350 0.000 0.000 0.385 1118 T C -0.855 173.859 174.700 0.023 0.000 1.695 1118 T CA -0.289 61.836 62.100 0.042 0.000 1.397 1118 T CB -0.476 68.455 68.868 0.104 0.000 1.100 1118 T HN 0.182 nan 8.240 nan 0.000 0.669 1119 Y N 2.294 122.656 120.300 0.103 0.000 2.849 1119 Y HA 0.381 4.931 4.550 -0.000 0.000 0.356 1119 Y C 1.333 176.870 175.900 -0.606 0.000 1.236 1119 Y CA -2.050 55.998 58.100 -0.086 0.000 1.508 1119 Y CB -0.607 37.781 38.460 -0.120 0.000 1.619 1119 Y HN 0.546 nan 8.280 nan 0.000 0.513 1120 I N 0.934 121.115 120.570 -0.647 0.000 2.163 1120 I HA -0.382 3.788 4.170 0.000 0.000 0.243 1120 I C 2.669 178.374 176.117 -0.687 0.000 1.085 1120 I CA 1.603 62.023 61.300 -1.467 0.000 1.347 1120 I CB -0.015 37.562 38.000 -0.703 0.000 1.044 1120 I HN 0.589 nan 8.210 nan 0.000 0.408 1121 H N 0.462 119.365 119.070 -0.279 0.000 2.321 1121 H HA -0.248 4.308 4.556 0.000 0.000 0.295 1121 H C 1.755 177.009 175.328 -0.124 0.000 1.102 1121 H CA 1.749 57.720 56.048 -0.128 0.000 1.266 1121 H CB -1.215 28.531 29.762 -0.027 0.000 1.363 1121 H HN 0.424 nan 8.280 nan 0.000 0.492 1122 E N 1.014 120.724 120.200 -0.816 0.000 2.097 1122 E HA -0.111 4.239 4.350 0.000 0.000 0.196 1122 E C 2.598 179.087 176.600 -0.185 0.000 1.000 1122 E CA 1.110 57.243 56.400 -0.445 0.000 0.804 1122 E CB -0.679 28.754 29.700 -0.445 0.000 0.740 1122 E HN 0.714 nan 8.360 nan 0.000 0.454 1123 G N 1.380 110.076 108.800 -0.175 0.000 2.453 1123 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 1123 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 1123 G C 1.737 176.663 174.900 0.043 0.000 1.201 1123 G CA 0.630 45.773 45.100 0.071 0.000 0.784 1123 G HN 0.190 nan 8.290 nan 0.000 0.545 1124 L N 0.468 121.686 121.223 -0.009 0.000 2.189 1124 L HA -0.139 4.201 4.340 0.000 0.000 0.214 1124 L C 2.773 179.629 176.870 -0.023 0.000 1.097 1124 L CA 1.585 56.431 54.840 0.010 0.000 0.764 1124 L CB -0.373 41.693 42.059 0.013 0.000 0.900 1124 L HN 0.289 nan 8.230 nan 0.000 0.436 1125 K N 1.121 121.501 120.400 -0.034 0.000 2.001 1125 K HA -0.140 4.180 4.320 0.000 0.000 0.208 1125 K C 2.088 178.656 176.600 -0.053 0.000 1.048 1125 K CA 1.125 57.389 56.287 -0.038 0.000 0.932 1125 K CB -0.100 32.377 32.500 -0.038 0.000 0.715 1125 K HN 0.243 nan 8.250 nan 0.000 0.437 1126 L N 0.770 121.971 121.223 -0.037 0.000 2.447 1126 L HA -0.160 4.180 4.340 0.000 0.000 0.225 1126 L C 2.406 179.219 176.870 -0.095 0.000 1.148 1126 L CA 0.784 55.605 54.840 -0.031 0.000 0.808 1126 L CB -0.469 41.603 42.059 0.021 0.000 0.928 1126 L HN 0.339 nan 8.230 nan 0.000 0.448 1127 A N 0.277 123.007 122.820 -0.150 0.000 1.861 1127 A HA -0.103 4.217 4.320 0.000 0.000 0.212 1127 A C 2.056 179.360 177.584 -0.466 0.000 1.199 1127 A CA 0.987 52.785 52.037 -0.398 0.000 0.613 1127 A CB -0.343 18.488 19.000 -0.283 0.000 0.846 1127 A HN 0.368 nan 8.150 nan 0.000 0.446 1128 N N 0.030 118.590 118.700 -0.233 0.000 2.223 1128 N HA -0.177 4.563 4.740 0.000 0.000 0.185 1128 N C 1.660 177.102 175.510 -0.114 0.000 1.016 1128 N CA 1.412 54.371 53.050 -0.150 0.000 0.863 1128 N CB -0.351 38.094 38.487 -0.070 0.000 0.983 1128 N HN 0.758 nan 8.380 nan 0.000 0.429 1129 E N 0.842 120.982 120.200 -0.099 0.000 2.118 1129 E HA -0.189 4.161 4.350 0.000 0.000 0.195 1129 E C 1.566 178.137 176.600 -0.049 0.000 0.992 1129 E CA 0.966 57.332 56.400 -0.057 0.000 0.804 1129 E CB 0.230 29.906 29.700 -0.041 0.000 0.741 1129 E HN 0.263 nan 8.360 nan 0.000 0.458 1130 Q N 0.134 119.879 119.800 -0.091 0.000 2.083 1130 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 1130 Q C 2.395 178.417 176.000 0.037 0.000 0.969 1130 Q CA 1.021 56.813 55.803 -0.019 0.000 0.838 1130 Q CB -0.109 28.623 28.738 -0.009 0.000 0.900 1130 Q HN 0.464 nan 8.270 nan 0.000 0.436 1131 I N 0.689 121.247 120.570 -0.020 0.000 2.090 1131 I HA -0.312 3.858 4.170 0.000 0.000 0.236 1131 I C 2.642 178.784 176.117 0.042 0.000 1.064 1131 I CA 1.404 62.748 61.300 0.074 0.000 1.324 1131 I CB -0.555 37.470 38.000 0.041 0.000 1.044 1131 I HN 0.226 nan 8.210 nan 0.000 0.399 1132 Q N 1.357 121.162 119.800 0.008 0.000 2.376 1132 Q HA -0.255 4.085 4.340 0.000 0.000 0.211 1132 Q C 2.040 178.047 176.000 0.012 0.000 0.986 1132 Q CA 1.540 57.348 55.803 0.008 0.000 0.886 1132 Q CB -0.017 28.720 28.738 -0.003 0.000 0.927 1132 Q HN 0.371 nan 8.270 nan 0.000 0.457 1133 K N -1.310 119.100 120.400 0.017 0.000 2.379 1133 K HA 0.088 4.408 4.320 0.000 0.000 0.194 1133 K C 1.322 177.939 176.600 0.027 0.000 1.031 1133 K CA 0.611 56.910 56.287 0.020 0.000 1.037 1133 K CB 0.221 32.733 32.500 0.020 0.000 0.824 1133 K HN 0.218 nan 8.250 nan 0.000 0.516 1134 A N -0.205 122.638 122.820 0.038 0.000 2.044 1134 A HA 0.265 4.585 4.320 0.000 0.000 0.213 1134 A C 1.408 179.006 177.584 0.022 0.000 1.169 1134 A CA 0.961 53.021 52.037 0.038 0.000 0.724 1134 A CB 0.297 19.335 19.000 0.064 0.000 0.840 1134 A HN 0.421 nan 8.150 nan 0.000 0.463 1135 G N -3.476 105.336 108.800 0.020 0.000 3.732 1135 G HA2 0.434 4.394 3.960 0.000 0.000 0.220 1135 G HA3 0.434 4.394 3.960 0.000 0.000 0.220 1135 G C 1.262 176.167 174.900 0.009 0.000 0.903 1135 G CA 0.852 45.957 45.100 0.010 0.000 0.896 1135 G HN 1.825 nan 8.290 nan 0.000 0.685 1136 G N 0.817 109.627 108.800 0.016 0.000 2.595 1136 G HA2 -0.348 3.612 3.960 0.000 0.000 0.297 1136 G HA3 -0.348 3.612 3.960 0.000 0.000 0.297 1136 G C 1.351 176.258 174.900 0.011 0.000 1.181 1136 G CA 0.794 45.902 45.100 0.014 0.000 0.963 1136 G HN 1.042 nan 8.290 nan 0.000 0.541 1137 L N 1.284 122.509 121.223 0.003 0.000 2.201 1137 L HA 0.046 4.386 4.340 0.000 0.000 0.212 1137 L C 2.347 179.209 176.870 -0.012 0.000 1.105 1137 L CA 1.341 56.179 54.840 -0.003 0.000 0.775 1137 L CB -0.406 41.650 42.059 -0.005 0.000 0.913 1137 L HN 0.258 nan 8.230 nan 0.000 0.440 1138 K N 1.053 121.447 120.400 -0.011 0.000 2.665 1138 K HA 0.008 4.328 4.320 0.000 0.000 0.196 1138 K C 0.493 177.077 176.600 -0.027 0.000 1.021 1138 K CA 0.335 56.611 56.287 -0.019 0.000 1.066 1138 K CB -0.900 31.593 32.500 -0.012 0.000 0.849 1138 K HN 0.421 nan 8.250 nan 0.000 0.500 1139 T N -3.407 111.133 114.554 -0.024 0.000 2.921 1139 T HA 0.233 4.583 4.350 0.000 0.000 0.297 1139 T C -0.545 174.123 174.700 -0.054 0.000 1.013 1139 T CA -0.789 61.291 62.100 -0.034 0.000 0.990 1139 T CB 1.951 70.825 68.868 0.010 0.000 1.023 1139 T HN -0.116 nan 8.240 nan 0.000 0.447 1140 S N 2.729 118.354 115.700 -0.125 0.000 2.464 1140 S HA 0.554 5.024 4.470 0.000 0.000 0.313 1140 S C -0.135 174.377 174.600 -0.145 0.000 1.078 1140 S CA -0.527 57.563 58.200 -0.182 0.000 1.096 1140 S CB -0.610 62.355 63.200 -0.392 0.000 1.032 1140 S HN 0.753 nan 8.310 nan 0.000 0.498 1141 S N 4.374 120.061 115.700 -0.022 0.000 2.638 1141 S HA 0.636 5.106 4.470 0.000 0.000 0.298 1141 S C -0.378 174.272 174.600 0.083 0.000 1.111 1141 S CA -0.734 57.486 58.200 0.034 0.000 1.027 1141 S CB 1.112 64.471 63.200 0.265 0.000 1.064 1141 S HN 0.723 nan 8.310 nan 0.000 0.525 1142 I N 2.298 122.895 120.570 0.045 0.000 2.563 1142 I HA 0.312 4.482 4.170 0.000 0.000 0.276 1142 I C -0.928 175.240 176.117 0.086 0.000 1.074 1142 I CA -0.195 61.147 61.300 0.070 0.000 1.124 1142 I CB 0.639 38.577 38.000 -0.103 0.000 1.225 1142 I HN 0.442 nan 8.210 nan 0.000 0.482 1143 I N 6.230 126.954 120.570 0.256 0.000 2.517 1143 I HA 0.182 4.352 4.170 0.000 0.000 0.285 1143 I C 0.000 176.240 176.117 0.205 0.000 1.106 1143 I CA 0.244 61.699 61.300 0.259 0.000 1.402 1143 I CB 0.493 38.630 38.000 0.228 0.000 1.399 1143 I HN 0.404 nan 8.210 nan 0.000 0.535 1144 I N 6.933 127.546 120.570 0.073 0.000 2.405 1144 I HA 0.386 4.556 4.170 0.000 0.000 0.280 1144 I C 0.198 176.408 176.117 0.156 0.000 1.027 1144 I CA -0.359 60.986 61.300 0.076 0.000 1.161 1144 I CB 1.297 39.190 38.000 -0.179 0.000 1.300 1144 I HN 0.578 nan 8.210 nan 0.000 0.463 1145 A N 7.792 130.736 122.820 0.206 0.000 2.260 1145 A HA 0.679 4.999 4.320 0.000 0.000 0.308 1145 A C -0.522 177.180 177.584 0.197 0.000 1.254 1145 A CA -0.446 51.735 52.037 0.241 0.000 0.874 1145 A CB 0.594 19.744 19.000 0.249 0.000 1.153 1145 A HN 0.554 nan 8.150 nan 0.000 0.527 1146 L N 2.857 124.201 121.223 0.201 0.000 2.265 1146 L HA 0.666 5.006 4.340 0.000 0.000 0.289 1146 L C 0.495 177.445 176.870 0.132 0.000 1.033 1146 L CA 0.428 55.337 54.840 0.116 0.000 0.814 1146 L CB 0.349 42.471 42.059 0.106 0.000 1.203 1146 L HN 0.910 nan 8.230 nan 0.000 0.423 1147 T N 0.353 114.980 114.554 0.121 0.000 2.718 1147 T HA 0.211 4.561 4.350 0.000 0.000 0.306 1147 T C -0.049 174.742 174.700 0.151 0.000 1.485 1147 T CA -0.326 61.885 62.100 0.184 0.000 0.997 1147 T CB 1.300 70.383 68.868 0.360 0.000 1.504 1147 T HN 0.662 nan 8.240 nan 0.000 0.497 1148 D N -0.089 120.424 120.400 0.188 0.000 2.349 1148 D HA 0.295 4.935 4.640 0.000 0.000 0.215 1148 D C 1.600 178.034 176.300 0.224 0.000 1.016 1148 D CA 0.906 55.033 54.000 0.212 0.000 0.870 1148 D CB -0.319 40.583 40.800 0.171 0.000 0.917 1148 D HN 1.158 nan 8.370 nan 0.000 0.524 1149 G N 0.606 109.513 108.800 0.178 0.000 2.196 1149 G HA2 -0.396 3.564 3.960 0.000 0.000 0.268 1149 G HA3 -0.396 3.564 3.960 0.000 0.000 0.268 1149 G C 0.271 175.253 174.900 0.136 0.000 0.975 1149 G CA 0.402 45.590 45.100 0.146 0.000 0.648 1149 G HN 0.458 nan 8.290 nan 0.000 0.538 1150 K N 0.929 121.411 120.400 0.137 0.000 2.307 1150 K HA 0.468 4.788 4.320 0.000 0.000 0.240 1150 K C 0.831 177.488 176.600 0.094 0.000 1.214 1150 K CA -0.257 56.093 56.287 0.105 0.000 1.149 1150 K CB 0.168 32.724 32.500 0.094 0.000 1.668 1150 K HN 0.362 nan 8.250 nan 0.000 0.314 1151 L N 0.560 121.836 121.223 0.089 0.000 2.439 1151 L HA 0.359 4.699 4.340 0.000 0.000 0.259 1151 L C 0.067 176.977 176.870 0.067 0.000 1.129 1151 L CA -0.523 54.368 54.840 0.085 0.000 0.803 1151 L CB 0.644 42.755 42.059 0.085 0.000 1.161 1151 L HN 0.382 nan 8.230 nan 0.000 0.462 1152 D N -0.951 119.490 120.400 0.069 0.000 2.596 1152 D HA 0.566 5.206 4.640 0.000 0.000 0.234 1152 D C 0.244 176.588 176.300 0.073 0.000 1.181 1152 D CA 0.665 54.700 54.000 0.059 0.000 0.856 1152 D CB 1.932 42.759 40.800 0.045 0.000 1.498 1152 D HN 0.716 nan 8.370 nan 0.000 0.446 1153 G N 1.132 109.967 108.800 0.059 0.000 2.629 1153 G HA2 -0.331 3.629 3.960 0.000 0.000 0.313 1153 G HA3 -0.331 3.629 3.960 0.000 0.000 0.313 1153 G C 0.995 175.935 174.900 0.067 0.000 1.217 1153 G CA 0.521 45.660 45.100 0.065 0.000 0.994 1153 G HN 0.596 nan 8.290 nan 0.000 0.549 1154 L N 1.029 122.313 121.223 0.101 0.000 2.341 1154 L HA 0.037 4.377 4.340 0.000 0.000 0.214 1154 L C 3.113 180.066 176.870 0.138 0.000 1.115 1154 L CA 0.782 55.709 54.840 0.145 0.000 0.820 1154 L CB -0.436 41.799 42.059 0.294 0.000 0.944 1154 L HN 0.412 nan 8.230 nan 0.000 0.452 1155 V N 0.743 120.701 119.914 0.073 0.000 2.277 1155 V HA -0.249 3.871 4.120 0.000 0.000 0.253 1155 V C -0.111 175.994 176.094 0.019 0.000 1.067 1155 V CA 2.279 64.581 62.300 0.003 0.000 1.047 1155 V CB -1.732 30.190 31.823 0.164 0.000 0.649 1155 V HN 0.358 nan 8.190 nan 0.000 0.447 1156 P HA -0.177 nan 4.420 nan 0.000 0.213 1156 P C 2.186 179.470 177.300 -0.027 0.000 1.170 1156 P CA 2.284 65.392 63.100 0.014 0.000 0.898 1156 P CB -0.190 31.517 31.700 0.012 0.000 0.787 1157 S N -1.801 113.854 115.700 -0.074 0.000 2.359 1157 S HA -0.248 4.222 4.470 0.000 0.000 0.222 1157 S C 1.970 176.429 174.600 -0.234 0.000 1.038 1157 S CA 1.533 59.621 58.200 -0.186 0.000 1.051 1157 S CB -1.288 61.730 63.200 -0.303 0.000 0.944 1157 S HN 0.030 nan 8.310 nan 0.000 0.433 1158 Y N 1.686 121.900 120.300 -0.143 0.000 2.224 1158 Y HA 0.039 4.589 4.550 -0.000 0.000 0.289 1158 Y C 2.744 178.598 175.900 -0.076 0.000 1.146 1158 Y CA 0.859 58.863 58.100 -0.159 0.000 1.182 1158 Y CB -0.944 37.297 38.460 -0.364 0.000 0.983 1158 Y HN 0.386 nan 8.280 nan 0.000 0.524 1159 A N 0.384 123.251 122.820 0.078 0.000 1.851 1159 A HA -0.245 4.075 4.320 0.000 0.000 0.216 1159 A C 2.079 179.690 177.584 0.044 0.000 1.195 1159 A CA 2.006 54.098 52.037 0.092 0.000 0.622 1159 A CB -0.788 18.255 19.000 0.071 0.000 0.831 1159 A HN 0.517 nan 8.150 nan 0.000 0.444 1160 E N -0.537 119.669 120.200 0.009 0.000 2.097 1160 E HA -0.257 4.093 4.350 0.000 0.000 0.196 1160 E C 2.143 178.736 176.600 -0.011 0.000 1.000 1160 E CA 1.619 58.014 56.400 -0.008 0.000 0.804 1160 E CB -0.165 29.518 29.700 -0.029 0.000 0.740 1160 E HN 0.676 nan 8.360 nan 0.000 0.454 1161 K N 0.982 121.367 120.400 -0.026 0.000 2.001 1161 K HA -0.211 4.109 4.320 0.000 0.000 0.208 1161 K C 2.169 178.779 176.600 0.016 0.000 1.048 1161 K CA 1.429 57.702 56.287 -0.024 0.000 0.932 1161 K CB 0.044 32.504 32.500 -0.066 0.000 0.715 1161 K HN -0.123 nan 8.250 nan 0.000 0.437 1162 E N 0.510 120.743 120.200 0.054 0.000 2.209 1162 E HA -0.136 4.214 4.350 0.000 0.000 0.196 1162 E C 1.446 178.069 176.600 0.039 0.000 0.993 1162 E CA 1.357 57.796 56.400 0.065 0.000 0.819 1162 E CB -0.130 29.637 29.700 0.110 0.000 0.745 1162 E HN 0.425 nan 8.360 nan 0.000 0.477 1163 A N 0.621 123.460 122.820 0.033 0.000 1.897 1163 A HA -0.129 4.191 4.320 0.000 0.000 0.215 1163 A C 2.148 179.742 177.584 0.016 0.000 1.181 1163 A CA 1.578 53.630 52.037 0.026 0.000 0.620 1163 A CB -0.473 18.540 19.000 0.022 0.000 0.821 1163 A HN 0.229 nan 8.150 nan 0.000 0.443 1164 K N -0.127 120.278 120.400 0.008 0.000 2.211 1164 K HA -0.000 4.320 4.320 0.000 0.000 0.203 1164 K C 1.504 178.107 176.600 0.006 0.000 1.050 1164 K CA 1.076 57.364 56.287 0.003 0.000 0.945 1164 K CB -0.289 32.207 32.500 -0.006 0.000 0.732 1164 K HN 0.527 nan 8.250 nan 0.000 0.451 1165 I N 0.688 121.264 120.570 0.010 0.000 2.756 1165 I HA -0.203 3.967 4.170 0.000 0.000 0.262 1165 I C 1.768 177.890 176.117 0.008 0.000 1.225 1165 I CA 0.623 61.928 61.300 0.009 0.000 1.472 1165 I CB -0.007 38.002 38.000 0.014 0.000 1.094 1165 I HN 0.129 nan 8.210 nan 0.000 0.454 1166 S N 0.659 116.367 115.700 0.013 0.000 2.341 1166 S HA -0.006 4.464 4.470 0.000 0.000 0.216 1166 S C 1.917 176.532 174.600 0.026 0.000 1.034 1166 S CA 0.661 58.872 58.200 0.018 0.000 0.964 1166 S CB -0.168 63.051 63.200 0.030 0.000 0.882 1166 S HN 0.372 nan 8.310 nan 0.000 0.469 1167 R N 1.915 122.429 120.500 0.023 0.000 2.341 1167 R HA -0.001 4.339 4.340 0.000 0.000 0.213 1167 R C 1.652 177.961 176.300 0.014 0.000 1.082 1167 R CA 1.135 57.247 56.100 0.021 0.000 1.017 1167 R CB -0.386 29.921 30.300 0.011 0.000 0.860 1167 R HN 0.469 nan 8.270 nan 0.000 0.473 1168 S N -0.476 115.231 115.700 0.011 0.000 2.634 1168 S HA 0.156 4.626 4.470 0.000 0.000 0.221 1168 S C 1.005 175.610 174.600 0.008 0.000 0.952 1168 S CA -0.148 58.056 58.200 0.007 0.000 0.930 1168 S CB 0.250 63.452 63.200 0.004 0.000 0.780 1168 S HN 0.207 nan 8.310 nan 0.000 0.498 1169 L N 1.115 122.347 121.223 0.014 0.000 3.366 1169 L HA 0.445 4.785 4.340 0.000 0.000 0.304 1169 L C 0.987 177.870 176.870 0.021 0.000 1.292 1169 L CA -0.164 54.685 54.840 0.015 0.000 1.012 1169 L CB 0.231 42.300 42.059 0.016 0.000 1.414 1169 L HN 0.436 nan 8.230 nan 0.000 0.603 1170 G N 1.273 110.084 108.800 0.017 0.000 2.350 1170 G HA2 -0.097 3.863 3.960 0.000 0.000 0.298 1170 G HA3 -0.097 3.863 3.960 0.000 0.000 0.298 1170 G C 0.020 174.937 174.900 0.030 0.000 1.037 1170 G CA 0.432 45.541 45.100 0.015 0.000 1.074 1170 G HN 0.598 nan 8.290 nan 0.000 0.511 1171 A N -1.038 121.811 122.820 0.049 0.000 2.527 1171 A HA 0.947 5.267 4.320 0.000 0.000 0.293 1171 A C -0.033 177.609 177.584 0.096 0.000 1.117 1171 A CA 0.347 52.434 52.037 0.085 0.000 0.723 1171 A CB 1.877 20.944 19.000 0.112 0.000 1.313 1171 A HN 1.626 nan 8.150 nan 0.000 0.411 1172 S N -0.113 115.679 115.700 0.154 0.000 2.482 1172 S HA 0.633 5.103 4.470 0.000 0.000 0.303 1172 S C -0.894 173.846 174.600 0.233 0.000 1.091 1172 S CA -0.409 57.893 58.200 0.171 0.000 1.057 1172 S CB 0.977 64.343 63.200 0.277 0.000 1.031 1172 S HN 0.920 nan 8.310 nan 0.000 0.485 1173 V N 5.423 125.393 119.914 0.093 0.000 2.427 1173 V HA 0.485 4.605 4.120 0.000 0.000 0.286 1173 V C -1.349 174.758 176.094 0.022 0.000 1.034 1173 V CA -0.535 61.840 62.300 0.125 0.000 0.893 1173 V CB 0.837 32.694 31.823 0.056 0.000 0.982 1173 V HN 0.864 nan 8.190 nan 0.000 0.452 1174 Y N 2.252 122.608 120.300 0.093 0.000 2.326 1174 Y HA 0.419 4.969 4.550 0.000 0.000 0.331 1174 Y C 0.119 176.073 175.900 0.090 0.000 0.962 1174 Y CA -0.785 57.389 58.100 0.124 0.000 1.167 1174 Y CB 1.730 40.276 38.460 0.143 0.000 1.148 1174 Y HN 0.565 nan 8.280 nan 0.000 0.463 1175 C N 4.324 123.708 119.300 0.140 0.000 2.116 1175 C HA 0.358 4.818 4.460 0.000 0.000 0.367 1175 C C 0.459 175.416 174.990 -0.055 0.000 1.039 1175 C CA -1.105 57.933 59.018 0.032 0.000 1.465 1175 C CB -1.383 26.327 27.740 -0.050 0.000 1.783 1175 C HN 0.568 nan 8.230 nan 0.000 0.470 1176 V N 3.957 123.846 119.914 -0.041 0.000 2.153 1176 V HA 0.280 4.400 4.120 0.000 0.000 0.250 1176 V C 1.362 177.288 176.094 -0.280 0.000 1.334 1176 V CA 0.215 62.389 62.300 -0.211 0.000 1.249 1176 V CB -0.480 31.092 31.823 -0.418 0.000 1.371 1176 V HN 0.977 nan 8.190 nan 0.000 0.498 1177 G N 3.024 111.519 108.800 -0.508 0.000 2.664 1177 G HA2 0.414 4.374 3.960 0.000 0.000 0.242 1177 G HA3 0.414 4.374 3.960 0.000 0.000 0.242 1177 G C -0.406 174.507 174.900 0.022 0.000 1.225 1177 G CA -0.108 44.693 45.100 -0.498 0.000 0.849 1177 G HN 0.464 nan 8.290 nan 0.000 0.581 1178 V N 1.392 121.501 119.914 0.326 0.000 3.001 1178 V HA 0.611 4.731 4.120 0.000 0.000 0.314 1178 V C 0.755 177.042 176.094 0.323 0.000 1.099 1178 V CA -0.594 61.884 62.300 0.297 0.000 0.989 1178 V CB 1.247 33.155 31.823 0.141 0.000 1.040 1178 V HN 0.969 nan 8.190 nan 0.000 0.434 1179 L N 0.804 122.111 121.223 0.139 0.000 5.820 1179 L HA -0.182 4.158 4.340 0.000 0.000 0.267 1179 L C 0.582 177.354 176.870 -0.163 0.000 1.167 1179 L CA 1.044 55.892 54.840 0.013 0.000 1.356 1179 L CB -0.327 41.758 42.059 0.042 0.000 2.143 1179 L HN 1.065 nan 8.230 nan 0.000 0.883 1180 D N 1.178 121.469 120.400 -0.181 0.000 2.941 1180 D HA 0.152 4.792 4.640 0.000 0.000 0.236 1180 D C 0.382 176.528 176.300 -0.256 0.000 1.147 1180 D CA -0.158 53.655 54.000 -0.313 0.000 0.975 1180 D CB -0.779 39.921 40.800 -0.167 0.000 1.162 1180 D HN 0.359 nan 8.370 nan 0.000 0.444 1181 F N -0.158 119.802 119.950 0.016 0.000 2.640 1181 F HA 0.123 4.650 4.527 -0.000 0.000 0.329 1181 F C 0.735 176.546 175.800 0.019 0.000 1.224 1181 F CA -0.705 57.309 58.000 0.024 0.000 1.373 1181 F CB 0.050 39.066 39.000 0.026 0.000 1.129 1181 F HN -0.188 nan 8.300 nan 0.000 0.610 1182 E N 1.333 121.758 120.200 0.376 0.000 1.861 1182 E HA 0.004 4.354 4.350 0.000 0.000 0.263 1182 E C 0.970 177.733 176.600 0.272 0.000 1.137 1182 E CA -0.080 56.461 56.400 0.236 0.000 0.944 1182 E CB 0.958 30.742 29.700 0.140 0.000 1.092 1182 E HN 0.758 nan 8.360 nan 0.000 0.420 1183 Q N 3.584 123.583 119.800 0.330 0.000 2.096 1183 Q HA -0.263 4.077 4.340 0.000 0.000 0.208 1183 Q C 1.735 177.797 176.000 0.103 0.000 0.993 1183 Q CA 2.470 58.423 55.803 0.250 0.000 0.862 1183 Q CB -0.167 28.693 28.738 0.203 0.000 0.915 1183 Q HN 0.569 nan 8.270 nan 0.000 0.416 1184 A N 0.058 122.926 122.820 0.081 0.000 1.859 1184 A HA -0.351 3.969 4.320 0.000 0.000 0.218 1184 A C 2.119 179.723 177.584 0.032 0.000 1.209 1184 A CA 2.309 54.372 52.037 0.042 0.000 0.639 1184 A CB -1.299 17.723 19.000 0.037 0.000 0.835 1184 A HN 0.569 nan 8.150 nan 0.000 0.450 1185 Q N -0.034 119.793 119.800 0.044 0.000 2.045 1185 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 1185 Q C 1.905 177.916 176.000 0.018 0.000 0.991 1185 Q CA 2.236 58.059 55.803 0.034 0.000 0.851 1185 Q CB -0.674 28.095 28.738 0.052 0.000 0.911 1185 Q HN 0.661 nan 8.270 nan 0.000 0.418 1186 L N 0.217 121.448 121.223 0.013 0.000 2.051 1186 L HA -0.274 4.066 4.340 0.000 0.000 0.214 1186 L C 2.430 179.277 176.870 -0.037 0.000 1.076 1186 L CA 2.004 56.825 54.840 -0.031 0.000 0.758 1186 L CB -0.724 41.272 42.059 -0.107 0.000 0.890 1186 L HN 0.386 nan 8.230 nan 0.000 0.433 1187 E N 0.107 120.289 120.200 -0.030 0.000 2.058 1187 E HA -0.234 4.116 4.350 0.000 0.000 0.194 1187 E C 2.246 178.827 176.600 -0.032 0.000 0.997 1187 E CA 1.243 57.619 56.400 -0.039 0.000 0.801 1187 E CB -0.148 29.536 29.700 -0.027 0.000 0.746 1187 E HN 0.477 nan 8.360 nan 0.000 0.450 1188 R N 0.161 120.650 120.500 -0.018 0.000 2.280 1188 R HA 0.007 4.347 4.340 0.000 0.000 0.207 1188 R C 2.078 178.371 176.300 -0.013 0.000 1.043 1188 R CA 0.541 56.632 56.100 -0.016 0.000 1.006 1188 R CB -0.009 30.285 30.300 -0.010 0.000 0.885 1188 R HN 0.271 nan 8.270 nan 0.000 0.467 1189 I N -0.010 120.554 120.570 -0.010 0.000 2.556 1189 I HA 0.015 4.185 4.170 0.000 0.000 0.251 1189 I C 1.475 177.588 176.117 -0.006 0.000 1.105 1189 I CA 0.124 61.424 61.300 0.001 0.000 1.436 1189 I CB -0.166 37.843 38.000 0.014 0.000 1.139 1189 I HN 0.055 nan 8.210 nan 0.000 0.438 1190 A N 1.025 123.828 122.820 -0.027 0.000 2.529 1190 A HA 0.119 4.439 4.320 0.000 0.000 0.269 1190 A C 0.762 178.306 177.584 -0.066 0.000 1.509 1190 A CA 0.090 52.096 52.037 -0.051 0.000 0.857 1190 A CB -0.104 18.840 19.000 -0.094 0.000 1.531 1190 A HN 0.176 nan 8.150 nan 0.000 0.541 1191 D N -0.612 119.725 120.400 -0.105 0.000 2.075 1191 D HA 0.082 4.722 4.640 0.000 0.000 0.196 1191 D C 1.074 177.328 176.300 -0.077 0.000 0.985 1191 D CA 2.143 56.093 54.000 -0.085 0.000 0.834 1191 D CB -0.101 40.635 40.800 -0.107 0.000 0.987 1191 D HN 0.605 nan 8.370 nan 0.000 0.452 1192 S N -1.474 114.165 115.700 -0.102 0.000 2.720 1192 S HA 0.311 4.781 4.470 0.000 0.000 0.287 1192 S C 0.304 174.835 174.600 -0.114 0.000 1.168 1192 S CA -0.923 57.225 58.200 -0.087 0.000 0.832 1192 S CB 1.640 64.797 63.200 -0.072 0.000 1.166 1192 S HN 0.166 nan 8.310 nan 0.000 0.493 1193 K N 0.081 120.421 120.400 -0.100 0.000 2.519 1193 K HA 0.004 4.324 4.320 0.000 0.000 0.196 1193 K C 1.028 177.509 176.600 -0.199 0.000 1.041 1193 K CA 1.296 57.511 56.287 -0.120 0.000 0.954 1193 K CB -0.278 32.174 32.500 -0.081 0.000 0.774 1193 K HN 0.656 nan 8.250 nan 0.000 0.480 1194 E N 1.164 121.241 120.200 -0.206 0.000 2.060 1194 E HA -0.099 4.251 4.350 0.000 0.000 0.189 1194 E C 1.304 177.599 176.600 -0.508 0.000 0.974 1194 E CA 0.601 56.823 56.400 -0.297 0.000 0.808 1194 E CB 0.069 29.691 29.700 -0.130 0.000 0.768 1194 E HN 0.257 nan 8.360 nan 0.000 0.453 1195 Q N 0.534 120.162 119.800 -0.286 0.000 2.518 1195 Q HA 0.010 4.350 4.340 0.000 0.000 0.217 1195 Q C -0.672 175.269 176.000 -0.098 0.000 0.974 1195 Q CA 0.340 56.037 55.803 -0.176 0.000 0.971 1195 Q CB 0.204 28.630 28.738 -0.519 0.000 0.988 1195 Q HN -0.023 nan 8.270 nan 0.000 0.536 1196 V N 1.747 121.424 119.914 -0.396 0.000 2.257 1196 V HA 0.331 4.451 4.120 0.000 0.000 0.269 1196 V C -0.814 175.041 176.094 -0.397 0.000 1.040 1196 V CA -0.602 61.534 62.300 -0.274 0.000 0.813 1196 V CB -0.085 31.599 31.823 -0.230 0.000 1.065 1196 V HN 0.063 nan 8.190 nan 0.000 0.457 1197 F N 6.056 125.972 119.950 -0.056 0.000 2.444 1197 F HA 0.553 5.080 4.527 0.000 0.000 0.342 1197 F C -2.049 173.693 175.800 -0.098 0.000 1.121 1197 F CA -3.160 54.827 58.000 -0.021 0.000 0.997 1197 F CB 1.848 40.876 39.000 0.045 0.000 1.130 1197 F HN 0.244 nan 8.300 nan 0.000 0.454 1198 P HA 0.021 nan 4.420 nan 0.000 0.281 1198 P C 0.827 178.181 177.300 0.090 0.000 1.286 1198 P CA 0.141 63.383 63.100 0.237 0.000 0.772 1198 P CB 2.001 33.940 31.700 0.398 0.000 0.862 1199 V N 4.570 124.454 119.914 -0.050 0.000 2.370 1199 V HA -0.224 3.896 4.120 0.000 0.000 0.252 1199 V C 1.025 177.095 176.094 -0.040 0.000 1.068 1199 V CA 1.796 63.999 62.300 -0.161 0.000 1.061 1199 V CB -0.603 31.093 31.823 -0.212 0.000 0.656 1199 V HN 0.502 nan 8.190 nan 0.000 0.455 1200 K N 0.715 121.128 120.400 0.022 0.000 2.349 1200 K HA 0.521 4.841 4.320 0.000 0.000 0.288 1200 K C 0.099 176.724 176.600 0.042 0.000 1.058 1200 K CA 0.664 56.962 56.287 0.018 0.000 0.953 1200 K CB 0.685 33.199 32.500 0.022 0.000 0.997 1200 K HN 0.627 nan 8.250 nan 0.000 0.477 1201 G N 0.927 109.747 108.800 0.032 0.000 2.352 1201 G HA2 0.128 4.088 3.960 0.000 0.000 0.302 1201 G HA3 0.128 4.088 3.960 0.000 0.000 0.302 1201 G C -0.469 174.492 174.900 0.103 0.000 1.370 1201 G CA -0.748 44.395 45.100 0.072 0.000 0.918 1201 G HN 0.547 nan 8.290 nan 0.000 0.610 1202 G N -0.653 108.247 108.800 0.166 0.000 2.909 1202 G HA2 0.491 4.451 3.960 0.000 0.000 0.269 1202 G HA3 0.491 4.451 3.960 0.000 0.000 0.269 1202 G C 0.703 175.882 174.900 0.464 0.000 0.726 1202 G CA 0.723 46.004 45.100 0.302 0.000 2.082 1202 G HN 1.408 nan 8.290 nan 0.000 0.588 1203 F N -1.163 118.821 119.950 0.055 0.000 3.021 1203 F HA -0.348 4.179 4.527 0.000 0.000 0.294 1203 F C 2.114 177.964 175.800 0.084 0.000 0.761 1203 F CA 1.190 59.227 58.000 0.060 0.000 1.102 1203 F CB -1.875 37.139 39.000 0.023 0.000 1.380 1203 F HN 0.519 nan 8.300 nan 0.000 0.387 1204 Q N -0.286 119.668 119.800 0.256 0.000 2.197 1204 Q HA -0.271 4.069 4.340 0.000 0.000 0.211 1204 Q C 2.433 178.601 176.000 0.279 0.000 0.993 1204 Q CA 2.031 57.983 55.803 0.247 0.000 0.883 1204 Q CB -0.294 28.578 28.738 0.224 0.000 0.916 1204 Q HN 0.707 nan 8.270 nan 0.000 0.418 1205 A N 0.826 123.782 122.820 0.227 0.000 1.826 1205 A HA -0.110 4.210 4.320 0.000 0.000 0.214 1205 A C 2.091 179.730 177.584 0.093 0.000 1.212 1205 A CA 0.892 53.024 52.037 0.159 0.000 0.605 1205 A CB -0.814 18.261 19.000 0.124 0.000 0.861 1205 A HN 0.259 nan 8.150 nan 0.000 0.447 1206 L N -0.283 121.075 121.223 0.225 0.000 1.997 1206 L HA -0.312 4.028 4.340 0.000 0.000 0.216 1206 L C 2.647 179.532 176.870 0.025 0.000 1.074 1206 L CA 2.191 57.090 54.840 0.099 0.000 0.763 1206 L CB -0.653 41.483 42.059 0.128 0.000 0.890 1206 L HN 0.407 nan 8.230 nan 0.000 0.434 1207 K N -0.084 120.377 120.400 0.102 0.000 1.963 1207 K HA -0.123 4.197 4.320 0.000 0.000 0.216 1207 K C 2.130 178.743 176.600 0.022 0.000 1.045 1207 K CA 1.397 57.721 56.287 0.062 0.000 0.954 1207 K CB -0.925 31.640 32.500 0.108 0.000 0.732 1207 K HN 0.357 nan 8.250 nan 0.000 0.442 1208 G N 1.585 110.427 108.800 0.069 0.000 2.550 1208 G HA2 -0.273 3.687 3.960 0.000 0.000 0.222 1208 G HA3 -0.273 3.687 3.960 0.000 0.000 0.222 1208 G C 1.495 176.304 174.900 -0.152 0.000 1.113 1208 G CA 1.262 46.436 45.100 0.124 0.000 0.748 1208 G HN 0.181 nan 8.290 nan 0.000 0.585 1209 I N 0.092 120.380 120.570 -0.470 0.000 2.260 1209 I HA 0.009 4.179 4.170 0.000 0.000 0.237 1209 I C 2.637 178.685 176.117 -0.115 0.000 1.075 1209 I CA 0.508 61.555 61.300 -0.421 0.000 1.376 1209 I CB -0.277 37.448 38.000 -0.459 0.000 1.107 1209 I HN 0.081 nan 8.210 nan 0.000 0.420 1210 I N 1.410 121.943 120.570 -0.062 0.000 2.248 1210 I HA -0.323 3.847 4.170 0.000 0.000 0.248 1210 I C 1.857 178.008 176.117 0.057 0.000 1.107 1210 I CA 1.379 62.715 61.300 0.059 0.000 1.373 1210 I CB -0.554 37.339 38.000 -0.178 0.000 1.055 1210 I HN 0.367 nan 8.210 nan 0.000 0.418 1211 N N -0.319 118.391 118.700 0.017 0.000 2.446 1211 N HA -0.081 4.660 4.740 0.000 0.000 0.179 1211 N C 1.840 177.393 175.510 0.072 0.000 1.054 1211 N CA 0.816 53.889 53.050 0.038 0.000 0.905 1211 N CB 0.180 38.691 38.487 0.040 0.000 0.973 1211 N HN 0.205 nan 8.380 nan 0.000 0.448 1212 S N 0.174 115.930 115.700 0.092 0.000 2.503 1212 S HA 0.251 4.721 4.470 0.000 0.000 0.217 1212 S C 1.756 176.442 174.600 0.143 0.000 0.999 1212 S CA -0.164 58.131 58.200 0.159 0.000 0.914 1212 S CB 0.243 63.608 63.200 0.276 0.000 0.782 1212 S HN 0.142 nan 8.310 nan 0.000 0.520 1213 I N 0.720 121.325 120.570 0.058 0.000 2.585 1213 I HA 0.059 4.229 4.170 0.000 0.000 0.254 1213 I C 1.600 177.642 176.117 -0.126 0.000 1.129 1213 I CA 0.673 61.944 61.300 -0.048 0.000 1.455 1213 I CB -0.076 37.767 38.000 -0.262 0.000 1.111 1213 I HN 0.229 nan 8.210 nan 0.000 0.433 1214 L N 0.796 121.982 121.223 -0.062 0.000 2.478 1214 L HA 0.024 4.364 4.340 0.000 0.000 0.223 1214 L C 2.360 179.248 176.870 0.030 0.000 1.140 1214 L CA 0.285 55.093 54.840 -0.053 0.000 0.842 1214 L CB -0.423 41.635 42.059 -0.001 0.000 0.953 1214 L HN 0.175 nan 8.230 nan 0.000 0.452 1215 A N -0.607 122.252 122.820 0.066 0.000 2.252 1215 A HA -0.052 4.268 4.320 0.000 0.000 0.207 1215 A C 1.789 179.441 177.584 0.115 0.000 1.194 1215 A CA 0.658 52.746 52.037 0.086 0.000 0.809 1215 A CB -0.163 18.895 19.000 0.096 0.000 0.814 1215 A HN 0.526 nan 8.150 nan 0.000 0.482 1216 Q N -1.043 118.854 119.800 0.163 0.000 2.185 1216 Q HA 0.196 4.537 4.340 0.000 0.000 0.234 1216 Q C 0.011 176.182 176.000 0.284 0.000 0.819 1216 Q CA -0.122 55.815 55.803 0.224 0.000 0.961 1216 Q CB 0.790 29.716 28.738 0.313 0.000 1.140 1216 Q HN 0.455 nan 8.270 nan 0.000 0.492 1217 S N 0.173 116.024 115.700 0.252 0.000 2.669 1217 S HA 0.293 4.763 4.470 0.000 0.000 0.270 1217 S C 0.210 174.884 174.600 0.123 0.000 1.225 1217 S CA -0.726 57.611 58.200 0.228 0.000 0.991 1217 S CB 0.996 64.258 63.200 0.104 0.000 0.987 1217 S HN 0.260 nan 8.310 nan 0.000 0.552 1218 c N 0.000 118.662 118.600 0.103 0.000 2.653 1218 c HA 0.000 4.570 4.570 0.000 0.000 0.325 1218 c CA 0.000 56.368 56.329 0.064 0.000 1.963 1218 c CB 0.000 42.542 42.510 0.054 0.000 2.134 1218 c HN 0.000 nan 8.230 nan 0.000 0.568