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 3ga6_1_A DATA FIRST_RESID 1003 DATA SEQUENCE VLKIISWNVN GLRAVHRKGF LKWFMEEKPD ILCLQEIKAA PEQLPRKLRH DATA SEQUENCE VEGYRSFFTP AERKGYSGVA MYTKVPPSSL REGFGVERFD TEGRIQIADF DATA SEQUENCE DDFLLYNIYF PNGKMSEERL KYKLEFYDAF LEDVNRERDS GRNVIICGNF DATA SEQUENCE NTAHREIDLA RPKENSNVSG FLPVERAWID KFIENGYVDT FRMFNSDPGQ DATA SEQUENCE YTWWSYRTRA RERNVGWRLD YFFVNEEFKG KVKRSWILSD VMGSDHCPIG DATA SEQUENCE LEIE 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 1003 V HA 0.000 nan 4.120 nan 0.000 0.244 1003 V C 0.000 176.135 176.094 0.068 0.000 1.182 1003 V CA 0.000 62.328 62.300 0.047 0.000 1.235 1003 V CB 0.000 31.836 31.823 0.021 0.000 1.184 1004 L N 3.650 124.928 121.223 0.093 0.000 2.298 1004 L HA 0.607 4.936 4.340 -0.018 0.000 0.284 1004 L C -0.041 176.894 176.870 0.109 0.000 1.013 1004 L CA 0.005 54.913 54.840 0.113 0.000 0.824 1004 L CB 1.167 43.327 42.059 0.168 0.000 1.221 1004 L HN 0.728 nan 8.230 nan 0.000 0.418 1005 K N 6.097 126.571 120.400 0.124 0.000 2.248 1005 K HA 0.501 4.810 4.320 -0.018 0.000 0.281 1005 K C -1.122 175.572 176.600 0.157 0.000 1.054 1005 K CA -0.397 55.985 56.287 0.159 0.000 0.903 1005 K CB 0.576 33.198 32.500 0.202 0.000 1.077 1005 K HN 0.641 nan 8.250 nan 0.000 0.474 1006 I N 5.012 125.649 120.570 0.112 0.000 2.441 1006 I HA 0.343 4.502 4.170 -0.018 0.000 0.295 1006 I C -0.571 175.673 176.117 0.211 0.000 0.994 1006 I CA -1.159 60.252 61.300 0.185 0.000 1.144 1006 I CB 1.639 39.773 38.000 0.223 0.000 1.314 1006 I HN 0.472 nan 8.210 nan 0.000 0.445 1007 I N 3.999 124.753 120.570 0.307 0.000 2.509 1007 I HA 0.358 4.517 4.170 -0.018 0.000 0.293 1007 I C -0.124 176.212 176.117 0.366 0.000 1.020 1007 I CA -0.025 61.458 61.300 0.305 0.000 1.088 1007 I CB 2.136 40.315 38.000 0.299 0.000 1.267 1007 I HN 0.477 nan 8.210 nan 0.000 0.430 1008 S N 5.151 121.042 115.700 0.317 0.000 2.482 1008 S HA 0.727 5.186 4.470 -0.018 0.000 0.303 1008 S C -2.058 172.686 174.600 0.241 0.000 1.091 1008 S CA -0.355 57.961 58.200 0.193 0.000 1.057 1008 S CB 0.927 64.093 63.200 -0.055 0.000 1.031 1008 S HN 0.518 nan 8.310 nan 0.000 0.485 1009 W N 4.578 125.868 121.300 -0.017 0.000 3.216 1009 W HA 0.370 5.019 4.660 -0.018 0.000 0.335 1009 W C -1.266 175.165 176.519 -0.148 0.000 1.077 1009 W CA -1.193 56.110 57.345 -0.070 0.000 1.252 1009 W CB 0.400 29.814 29.460 -0.075 0.000 1.312 1009 W HN 0.761 nan 8.180 nan 0.000 0.446 1010 N N 3.546 122.247 118.700 0.001 0.000 2.549 1010 N HA 0.157 4.886 4.740 -0.018 0.000 0.267 1010 N C 1.233 176.434 175.510 -0.515 0.000 1.182 1010 N CA 0.222 53.013 53.050 -0.431 0.000 1.019 1010 N CB 0.849 38.796 38.487 -0.901 0.000 1.380 1010 N HN 0.262 nan 8.380 nan 0.000 0.505 1011 V N 1.053 120.551 119.914 -0.694 0.000 2.626 1011 V HA -0.078 4.031 4.120 -0.018 0.000 0.252 1011 V C 0.806 176.622 176.094 -0.463 0.000 1.067 1011 V CA 0.994 62.762 62.300 -0.886 0.000 1.081 1011 V CB -1.370 29.945 31.823 -0.847 0.000 0.686 1011 V HN 0.940 nan 8.190 nan 0.000 0.468 1012 N N 0.749 119.241 118.700 -0.347 0.000 2.727 1012 N HA -0.066 4.663 4.740 -0.018 0.000 0.251 1012 N C 0.354 175.772 175.510 -0.153 0.000 1.040 1012 N CA 0.399 53.338 53.050 -0.185 0.000 0.712 1012 N CB -1.341 37.148 38.487 0.003 0.000 0.912 1012 N HN 1.539 nan 8.380 nan 0.000 0.545 1013 G N -0.113 108.562 108.800 -0.209 0.000 3.017 1013 G HA2 -0.101 3.848 3.960 -0.018 0.000 0.680 1013 G HA3 -0.101 3.848 3.960 -0.018 0.000 0.680 1013 G C 0.308 175.074 174.900 -0.223 0.000 1.179 1013 G CA -0.202 44.798 45.100 -0.167 0.000 1.142 1013 G HN 0.291 nan 8.290 nan 0.000 0.489 1014 L N 2.399 123.479 121.223 -0.239 0.000 2.093 1014 L HA 0.183 4.512 4.340 -0.018 0.000 0.208 1014 L C 2.737 179.472 176.870 -0.225 0.000 1.085 1014 L CA 2.299 56.950 54.840 -0.315 0.000 0.755 1014 L CB -0.451 41.447 42.059 -0.268 0.000 0.904 1014 L HN 0.659 nan 8.230 nan 0.000 0.435 1015 R N -0.845 119.578 120.500 -0.127 0.000 2.066 1015 R HA -0.084 4.245 4.340 -0.018 0.000 0.232 1015 R C 2.273 178.578 176.300 0.008 0.000 1.131 1015 R CA 1.307 57.387 56.100 -0.033 0.000 0.955 1015 R CB -0.618 29.665 30.300 -0.028 0.000 0.851 1015 R HN 0.475 nan 8.270 nan 0.000 0.432 1016 A N 0.459 123.254 122.820 -0.043 0.000 1.908 1016 A HA -0.150 4.159 4.320 -0.018 0.000 0.218 1016 A C 2.255 179.826 177.584 -0.022 0.000 1.181 1016 A CA 1.609 53.626 52.037 -0.033 0.000 0.627 1016 A CB -0.710 18.261 19.000 -0.048 0.000 0.818 1016 A HN 0.235 nan 8.150 nan 0.000 0.445 1017 V N -0.295 119.574 119.914 -0.074 0.000 2.809 1017 V HA -0.208 3.901 4.120 -0.018 0.000 0.256 1017 V C 2.245 178.411 176.094 0.121 0.000 1.080 1017 V CA 2.300 64.570 62.300 -0.051 0.000 1.102 1017 V CB -0.847 30.806 31.823 -0.282 0.000 0.705 1017 V HN 0.823 nan 8.190 nan 0.000 0.475 1018 H N 0.352 119.419 119.070 -0.005 0.000 2.353 1018 H HA -0.136 4.409 4.556 -0.018 0.000 0.300 1018 H C 2.445 177.846 175.328 0.122 0.000 1.090 1018 H CA 1.707 57.824 56.048 0.115 0.000 1.327 1018 H CB 0.184 29.973 29.762 0.044 0.000 1.383 1018 H HN 0.402 nan 8.280 nan 0.000 0.508 1019 R N 0.646 121.119 120.500 -0.045 0.000 2.096 1019 R HA -0.052 4.277 4.340 -0.018 0.000 0.235 1019 R C 1.126 177.419 176.300 -0.012 0.000 1.127 1019 R CA 1.033 57.080 56.100 -0.089 0.000 0.968 1019 R CB -0.026 30.248 30.300 -0.043 0.000 0.861 1019 R HN 0.252 nan 8.270 nan 0.000 0.440 1020 K N 0.333 120.763 120.400 0.051 0.000 2.994 1020 K HA 0.167 4.476 4.320 -0.018 0.000 0.231 1020 K C 0.173 176.868 176.600 0.158 0.000 1.174 1020 K CA 0.297 56.636 56.287 0.087 0.000 1.221 1020 K CB 0.926 33.478 32.500 0.086 0.000 1.166 1020 K HN 0.364 nan 8.250 nan 0.000 0.453 1021 G N 1.116 110.017 108.800 0.169 0.000 2.136 1021 G HA2 -0.327 3.622 3.960 -0.018 0.000 0.242 1021 G HA3 -0.327 3.622 3.960 -0.018 0.000 0.242 1021 G C 0.485 175.597 174.900 0.353 0.000 0.989 1021 G CA 0.092 45.325 45.100 0.222 0.000 0.682 1021 G HN 0.495 nan 8.290 nan 0.000 0.522 1022 F N 0.684 120.790 119.950 0.261 0.000 2.025 1022 F HA -0.039 4.477 4.527 -0.018 0.000 0.297 1022 F C 2.493 178.577 175.800 0.474 0.000 1.132 1022 F CA 2.495 60.711 58.000 0.361 0.000 1.191 1022 F CB -0.432 38.718 39.000 0.251 0.000 0.963 1022 F HN 0.190 nan 8.300 nan 0.000 0.481 1023 L N 0.113 121.507 121.223 0.285 0.000 2.046 1023 L HA -0.226 4.103 4.340 -0.018 0.000 0.208 1023 L C 2.548 179.473 176.870 0.090 0.000 1.077 1023 L CA 1.815 56.724 54.840 0.115 0.000 0.747 1023 L CB -0.831 41.387 42.059 0.265 0.000 0.896 1023 L HN 0.164 nan 8.230 nan 0.000 0.432 1024 K N -0.235 120.259 120.400 0.157 0.000 2.044 1024 K HA -0.284 4.025 4.320 -0.018 0.000 0.210 1024 K C 2.069 178.751 176.600 0.137 0.000 1.049 1024 K CA 2.205 58.569 56.287 0.128 0.000 0.927 1024 K CB -0.418 32.171 32.500 0.147 0.000 0.713 1024 K HN 0.329 nan 8.250 nan 0.000 0.443 1025 W N 0.518 121.834 121.300 0.026 0.000 2.358 1025 W HA -0.185 4.463 4.660 -0.020 0.000 0.303 1025 W C 1.648 178.178 176.519 0.019 0.000 1.208 1025 W CA 1.481 58.839 57.345 0.022 0.000 1.274 1025 W CB -0.523 28.967 29.460 0.049 0.000 1.138 1025 W HN 0.137 nan 8.180 nan 0.000 0.515 1026 F N 0.580 120.327 119.950 -0.337 0.000 2.043 1026 F HA -0.399 4.117 4.527 -0.019 0.000 0.297 1026 F C 2.108 177.571 175.800 -0.561 0.000 1.118 1026 F CA 1.777 59.360 58.000 -0.695 0.000 1.202 1026 F CB -0.320 38.252 39.000 -0.713 0.000 0.965 1026 F HN -0.126 nan 8.300 nan 0.000 0.482 1027 M N 0.437 119.932 119.600 -0.175 0.000 2.460 1027 M HA -0.156 4.313 4.480 -0.018 0.000 0.263 1027 M C 1.762 177.971 176.300 -0.151 0.000 1.071 1027 M CA 1.228 56.419 55.300 -0.182 0.000 1.096 1027 M CB -0.853 31.661 32.600 -0.143 0.000 1.408 1027 M HN 0.214 nan 8.290 nan 0.000 0.463 1028 E N -0.720 119.357 120.200 -0.207 0.000 2.076 1028 E HA -0.198 4.141 4.350 -0.018 0.000 0.190 1028 E C 1.732 178.174 176.600 -0.263 0.000 0.979 1028 E CA 0.943 57.228 56.400 -0.191 0.000 0.807 1028 E CB 0.188 29.801 29.700 -0.146 0.000 0.761 1028 E HN 0.394 nan 8.360 nan 0.000 0.454 1029 E N 0.770 120.653 120.200 -0.528 0.000 2.318 1029 E HA -0.031 4.308 4.350 -0.018 0.000 0.193 1029 E C -0.339 176.157 176.600 -0.172 0.000 0.998 1029 E CA 0.387 56.541 56.400 -0.411 0.000 0.859 1029 E CB 0.148 29.388 29.700 -0.767 0.000 0.812 1029 E HN -0.002 nan 8.360 nan 0.000 0.492 1030 K N 0.587 120.914 120.400 -0.122 0.000 3.451 1030 K HA -0.152 4.157 4.320 -0.018 0.000 0.273 1030 K C -2.491 174.199 176.600 0.150 0.000 0.944 1030 K CA 0.491 56.815 56.287 0.062 0.000 0.734 1030 K CB -1.260 31.255 32.500 0.025 0.000 1.437 1030 K HN 0.294 nan 8.250 nan 0.000 0.454 1031 P HA 0.017 nan 4.420 nan 0.000 0.271 1031 P C 0.322 177.832 177.300 0.351 0.000 1.218 1031 P CA -0.231 63.020 63.100 0.252 0.000 0.780 1031 P CB 0.688 32.528 31.700 0.234 0.000 0.901 1032 D N 1.102 121.646 120.400 0.240 0.000 2.117 1032 D HA -0.043 4.586 4.640 -0.018 0.000 0.197 1032 D C 0.687 177.162 176.300 0.292 0.000 0.987 1032 D CA 1.560 55.678 54.000 0.197 0.000 0.829 1032 D CB 0.271 41.144 40.800 0.121 0.000 0.961 1032 D HN 0.358 nan 8.370 nan 0.000 0.460 1033 I N 0.868 121.617 120.570 0.298 0.000 2.545 1033 I HA 0.271 4.430 4.170 -0.018 0.000 0.292 1033 I C -0.686 175.643 176.117 0.354 0.000 1.040 1033 I CA -0.575 60.926 61.300 0.335 0.000 1.068 1033 I CB 3.175 41.298 38.000 0.205 0.000 1.251 1033 I HN -0.188 nan 8.210 nan 0.000 0.424 1034 L N 5.491 126.939 121.223 0.374 0.000 2.342 1034 L HA 0.508 4.837 4.340 -0.018 0.000 0.276 1034 L C -1.212 175.842 176.870 0.307 0.000 0.997 1034 L CA -0.367 54.639 54.840 0.276 0.000 0.838 1034 L CB 1.315 43.385 42.059 0.017 0.000 1.224 1034 L HN 0.711 nan 8.230 nan 0.000 0.416 1035 C N 5.574 125.037 119.300 0.271 0.000 2.295 1035 C HA 0.577 5.026 4.460 -0.018 0.000 0.331 1035 C C 0.182 175.267 174.990 0.157 0.000 1.280 1035 C CA -0.646 58.492 59.018 0.201 0.000 1.746 1035 C CB 0.731 28.576 27.740 0.173 0.000 2.328 1035 C HN 0.580 nan 8.230 nan 0.000 0.521 1036 L N 3.450 124.725 121.223 0.086 0.000 2.365 1036 L HA 0.539 4.868 4.340 -0.018 0.000 0.273 1036 L C -0.581 176.227 176.870 -0.104 0.000 1.000 1036 L CA -0.411 54.429 54.840 -0.000 0.000 0.819 1036 L CB 1.608 43.663 42.059 -0.007 0.000 1.284 1036 L HN 0.609 nan 8.230 nan 0.000 0.418 1037 Q N 0.945 120.613 119.800 -0.220 0.000 2.348 1037 Q HA 0.347 4.676 4.340 -0.018 0.000 0.271 1037 Q C -0.560 175.108 176.000 -0.554 0.000 1.067 1037 Q CA -0.748 54.837 55.803 -0.364 0.000 0.839 1037 Q CB 1.702 30.184 28.738 -0.425 0.000 1.354 1037 Q HN 0.498 nan 8.270 nan 0.000 0.447 1038 E N 1.203 121.000 120.200 -0.671 0.000 2.252 1038 E HA -0.231 4.108 4.350 -0.018 0.000 0.218 1038 E C 0.097 176.479 176.600 -0.364 0.000 1.253 1038 E CA 0.294 56.325 56.400 -0.614 0.000 0.705 1038 E CB -0.786 28.393 29.700 -0.868 0.000 1.172 1038 E HN 0.755 nan 8.360 nan 0.000 0.369 1039 I N -1.913 118.507 120.570 -0.251 0.000 2.830 1039 I HA -0.036 4.123 4.170 -0.018 0.000 0.263 1039 I C 0.843 176.869 176.117 -0.151 0.000 1.230 1039 I CA 0.811 61.995 61.300 -0.193 0.000 1.480 1039 I CB -0.184 37.755 38.000 -0.103 0.000 1.095 1039 I HN 0.177 nan 8.210 nan 0.000 0.455 1040 K N 1.330 121.650 120.400 -0.132 0.000 3.077 1040 K HA -0.144 4.165 4.320 -0.018 0.000 0.264 1040 K C -0.099 176.463 176.600 -0.063 0.000 1.008 1040 K CA 0.404 56.639 56.287 -0.087 0.000 0.740 1040 K CB -1.799 30.650 32.500 -0.085 0.000 1.273 1040 K HN 0.742 nan 8.250 nan 0.000 0.477 1041 A N -0.563 122.220 122.820 -0.061 0.000 2.612 1041 A HA 0.820 5.129 4.320 -0.018 0.000 0.293 1041 A C -1.267 176.276 177.584 -0.068 0.000 1.075 1041 A CA -0.221 51.773 52.037 -0.071 0.000 0.680 1041 A CB 1.637 20.574 19.000 -0.106 0.000 1.279 1041 A HN 0.358 nan 8.150 nan 0.000 0.411 1042 A N 1.087 123.855 122.820 -0.088 0.000 2.306 1042 A HA 0.801 5.110 4.320 -0.018 0.000 0.330 1042 A C -1.987 175.472 177.584 -0.209 0.000 1.146 1042 A CA -1.806 50.169 52.037 -0.103 0.000 0.827 1042 A CB 0.455 19.413 19.000 -0.070 0.000 1.178 1042 A HN 0.445 nan 8.150 nan 0.000 0.490 1043 P HA -0.171 nan 4.420 nan 0.000 0.218 1043 P C 0.910 178.006 177.300 -0.341 0.000 1.148 1043 P CA 1.363 64.138 63.100 -0.542 0.000 0.822 1043 P CB 0.128 31.511 31.700 -0.530 0.000 0.784 1044 E N 0.252 120.334 120.200 -0.198 0.000 2.333 1044 E HA -0.193 4.146 4.350 -0.018 0.000 0.198 1044 E C 1.465 177.994 176.600 -0.118 0.000 1.007 1044 E CA 0.955 57.279 56.400 -0.128 0.000 0.845 1044 E CB -0.844 28.808 29.700 -0.080 0.000 0.766 1044 E HN 0.502 nan 8.360 nan 0.000 0.507 1045 Q N 0.309 120.025 119.800 -0.140 0.000 2.392 1045 Q HA 0.227 4.556 4.340 -0.018 0.000 0.203 1045 Q C 0.326 176.250 176.000 -0.127 0.000 0.917 1045 Q CA 0.008 55.745 55.803 -0.111 0.000 0.939 1045 Q CB 0.436 29.116 28.738 -0.097 0.000 1.063 1045 Q HN 0.229 nan 8.270 nan 0.000 0.516 1046 L N 2.107 123.217 121.223 -0.189 0.000 2.295 1046 L HA 0.409 4.738 4.340 -0.018 0.000 0.285 1046 L C -2.242 174.535 176.870 -0.156 0.000 1.035 1046 L CA -2.361 52.357 54.840 -0.203 0.000 0.806 1046 L CB 0.608 42.474 42.059 -0.320 0.000 1.214 1046 L HN -0.202 nan 8.230 nan 0.000 0.426 1047 P HA -0.000 nan 4.420 nan 0.000 0.264 1047 P C 0.503 177.769 177.300 -0.056 0.000 1.183 1047 P CA -0.159 62.908 63.100 -0.056 0.000 0.763 1047 P CB 0.594 32.282 31.700 -0.021 0.000 0.807 1048 R N 4.647 125.152 120.500 0.008 0.000 2.159 1048 R HA -0.263 4.066 4.340 -0.018 0.000 0.249 1048 R C 1.280 177.634 176.300 0.089 0.000 1.136 1048 R CA 2.077 58.220 56.100 0.073 0.000 0.951 1048 R CB -0.402 29.964 30.300 0.111 0.000 0.876 1048 R HN 0.352 nan 8.270 nan 0.000 0.440 1049 K N -0.150 120.296 120.400 0.076 0.000 2.504 1049 K HA -0.068 4.241 4.320 -0.018 0.000 0.195 1049 K C 1.700 178.355 176.600 0.093 0.000 1.036 1049 K CA 0.743 57.093 56.287 0.106 0.000 0.984 1049 K CB 0.044 32.615 32.500 0.118 0.000 0.788 1049 K HN 0.249 nan 8.250 nan 0.000 0.488 1050 L N 0.261 121.476 121.223 -0.014 0.000 2.357 1050 L HA 0.070 4.399 4.340 -0.018 0.000 0.211 1050 L C 2.201 179.163 176.870 0.153 0.000 1.075 1050 L CA 1.127 55.957 54.840 -0.017 0.000 0.830 1050 L CB -0.114 41.730 42.059 -0.358 0.000 0.996 1050 L HN -0.102 nan 8.230 nan 0.000 0.467 1051 R N -1.211 119.271 120.500 -0.031 0.000 2.090 1051 R HA -0.028 4.301 4.340 -0.018 0.000 0.228 1051 R C -0.079 176.166 176.300 -0.093 0.000 1.110 1051 R CA 0.754 56.742 56.100 -0.187 0.000 0.973 1051 R CB 0.033 29.984 30.300 -0.581 0.000 0.869 1051 R HN 0.398 nan 8.270 nan 0.000 0.440 1052 H N 0.231 119.452 119.070 0.252 0.000 2.887 1052 H HA 0.252 4.796 4.556 -0.019 0.000 0.300 1052 H C -1.135 174.327 175.328 0.225 0.000 1.038 1052 H CA -0.649 55.541 56.048 0.236 0.000 1.352 1052 H CB 1.566 31.406 29.762 0.129 0.000 1.473 1052 H HN -0.114 nan 8.280 nan 0.000 0.503 1053 V N 3.132 123.275 119.914 0.381 0.000 2.407 1053 V HA 0.010 4.119 4.120 -0.018 0.000 0.278 1053 V C 0.864 177.072 176.094 0.190 0.000 1.037 1053 V CA -0.667 61.737 62.300 0.175 0.000 0.900 1053 V CB 1.799 33.568 31.823 -0.091 0.000 0.983 1053 V HN 0.628 nan 8.190 nan 0.000 0.459 1054 E N 3.159 123.423 120.200 0.106 0.000 2.417 1054 E HA 0.252 4.591 4.350 -0.018 0.000 0.261 1054 E C 1.129 177.802 176.600 0.121 0.000 1.000 1054 E CA 1.188 57.648 56.400 0.101 0.000 0.919 1054 E CB 0.921 30.650 29.700 0.049 0.000 0.955 1054 E HN 1.009 nan 8.360 nan 0.000 0.455 1055 G N 4.051 112.907 108.800 0.093 0.000 2.238 1055 G HA2 -0.263 3.686 3.960 -0.018 0.000 0.217 1055 G HA3 -0.263 3.686 3.960 -0.018 0.000 0.217 1055 G C -0.311 174.521 174.900 -0.112 0.000 0.996 1055 G CA 0.138 45.219 45.100 -0.031 0.000 0.632 1055 G HN 0.513 nan 8.290 nan 0.000 0.503 1056 Y N 0.871 121.223 120.300 0.086 0.000 2.485 1056 Y HA 0.774 5.313 4.550 -0.019 0.000 0.345 1056 Y C 0.644 176.645 175.900 0.168 0.000 0.998 1056 Y CA -1.272 56.937 58.100 0.182 0.000 1.059 1056 Y CB 1.172 39.824 38.460 0.320 0.000 1.234 1056 Y HN -0.073 nan 8.280 nan 0.000 0.461 1057 R N 1.592 122.262 120.500 0.282 0.000 2.357 1057 R HA 0.374 4.703 4.340 -0.018 0.000 0.296 1057 R C -0.499 175.742 176.300 -0.100 0.000 1.052 1057 R CA -0.360 55.773 56.100 0.054 0.000 0.988 1057 R CB 1.288 31.619 30.300 0.052 0.000 1.025 1057 R HN 0.808 nan 8.270 nan 0.000 0.469 1058 S N 2.369 117.825 115.700 -0.408 0.000 2.500 1058 S HA 0.734 5.193 4.470 -0.018 0.000 0.301 1058 S C -0.749 173.263 174.600 -0.980 0.000 1.092 1058 S CA -0.767 57.040 58.200 -0.655 0.000 1.030 1058 S CB 1.088 63.955 63.200 -0.555 0.000 1.031 1058 S HN 0.357 nan 8.310 nan 0.000 0.483 1059 F N 1.696 121.316 119.950 -0.551 0.000 2.518 1059 F HA 0.660 5.176 4.527 -0.018 0.000 0.323 1059 F C -0.858 174.561 175.800 -0.635 0.000 1.129 1059 F CA -0.962 56.825 58.000 -0.356 0.000 0.920 1059 F CB 1.467 40.368 39.000 -0.164 0.000 1.160 1059 F HN 0.521 nan 8.300 nan 0.000 0.440 1060 F N 0.536 120.507 119.950 0.035 0.000 2.532 1060 F HA 0.634 5.148 4.527 -0.022 0.000 0.321 1060 F C 0.168 175.968 175.800 -0.000 0.000 1.089 1060 F CA -1.034 56.951 58.000 -0.025 0.000 0.926 1060 F CB 2.472 41.424 39.000 -0.080 0.000 1.168 1060 F HN 0.354 nan 8.300 nan 0.000 0.459 1061 T N 1.928 116.568 114.554 0.142 0.000 3.077 1061 T HA 0.511 4.850 4.350 -0.018 0.000 0.359 1061 T C -3.137 171.596 174.700 0.056 0.000 1.108 1061 T CA -2.314 59.831 62.100 0.075 0.000 1.170 1061 T CB 0.869 69.750 68.868 0.022 0.000 1.045 1061 T HN 0.157 nan 8.240 nan 0.000 0.505 1062 P HA 0.502 nan 4.420 nan 0.000 0.276 1062 P C 0.081 177.402 177.300 0.036 0.000 1.244 1062 P CA -0.448 62.673 63.100 0.035 0.000 0.801 1062 P CB 0.516 32.228 31.700 0.020 0.000 1.006 1063 A N 1.539 124.390 122.820 0.053 0.000 2.386 1063 A HA 0.027 4.336 4.320 -0.018 0.000 0.246 1063 A C 1.478 179.098 177.584 0.060 0.000 1.089 1063 A CA 0.045 52.136 52.037 0.090 0.000 0.790 1063 A CB -0.394 18.736 19.000 0.217 0.000 1.042 1063 A HN 0.646 nan 8.150 nan 0.000 0.497 1064 E N -0.011 120.217 120.200 0.046 0.000 2.038 1064 E HA -0.180 4.159 4.350 -0.018 0.000 0.195 1064 E C 1.116 177.721 176.600 0.008 0.000 1.000 1064 E CA 1.332 57.740 56.400 0.013 0.000 0.803 1064 E CB -0.070 29.625 29.700 -0.007 0.000 0.750 1064 E HN 0.635 nan 8.360 nan 0.000 0.448 1065 R N 1.925 122.429 120.500 0.007 0.000 2.543 1065 R HA 0.036 4.365 4.340 -0.018 0.000 0.277 1065 R C -0.437 175.885 176.300 0.037 0.000 1.074 1065 R CA -0.129 55.959 56.100 -0.020 0.000 1.076 1065 R CB 0.599 30.821 30.300 -0.131 0.000 0.993 1065 R HN -0.212 nan 8.270 nan 0.000 0.459 1066 K N 2.527 122.933 120.400 0.011 0.000 2.401 1066 K HA 0.080 4.389 4.320 -0.018 0.000 0.278 1066 K C 0.584 177.218 176.600 0.056 0.000 1.018 1066 K CA 0.963 57.263 56.287 0.021 0.000 0.981 1066 K CB 0.743 33.241 32.500 -0.003 0.000 0.933 1066 K HN 0.971 nan 8.250 nan 0.000 0.477 1067 G N 2.146 110.973 108.800 0.045 0.000 2.203 1067 G HA2 -0.310 3.638 3.960 -0.018 0.000 0.263 1067 G HA3 -0.310 3.638 3.960 -0.018 0.000 0.263 1067 G C -0.550 174.408 174.900 0.096 0.000 1.012 1067 G CA 0.557 45.682 45.100 0.042 0.000 0.749 1067 G HN 0.623 nan 8.290 nan 0.000 0.512 1068 Y N 0.307 120.590 120.300 -0.029 0.000 2.393 1068 Y HA 0.585 5.122 4.550 -0.023 0.000 0.341 1068 Y C 0.845 176.747 175.900 0.003 0.000 0.988 1068 Y CA 0.203 58.292 58.100 -0.018 0.000 1.078 1068 Y CB 1.732 40.172 38.460 -0.033 0.000 1.203 1068 Y HN 0.936 nan 8.280 nan 0.000 0.453 1069 S N 2.860 118.214 115.700 -0.577 0.000 3.236 1069 S HA 0.024 4.483 4.470 -0.018 0.000 0.629 1069 S C -0.055 174.475 174.600 -0.117 0.000 2.873 1069 S CA 1.856 59.851 58.200 -0.341 0.000 3.603 1069 S CB -1.661 61.255 63.200 -0.473 0.000 0.287 1069 S HN 2.627 nan 8.310 nan 0.000 1.458 1070 G N -1.199 107.585 108.800 -0.027 0.000 2.788 1070 G HA2 0.407 4.356 3.960 -0.018 0.000 0.686 1070 G HA3 0.407 4.356 3.960 -0.018 0.000 0.686 1070 G C -0.558 174.317 174.900 -0.042 0.000 1.147 1070 G CA -0.088 45.000 45.100 -0.020 0.000 0.755 1070 G HN 2.050 nan 8.290 nan 0.000 0.634 1071 V N -0.920 118.982 119.914 -0.021 0.000 3.040 1071 V HA 1.086 5.195 4.120 -0.018 0.000 0.312 1071 V C 0.391 176.463 176.094 -0.036 0.000 1.115 1071 V CA -0.292 61.981 62.300 -0.045 0.000 0.998 1071 V CB 1.572 33.369 31.823 -0.043 0.000 1.042 1071 V HN 2.802 nan 8.190 nan 0.000 0.433 1072 A N 3.325 126.100 122.820 -0.075 0.000 2.572 1072 A HA 0.935 5.244 4.320 -0.018 0.000 0.295 1072 A C -1.005 176.490 177.584 -0.148 0.000 1.072 1072 A CA -0.618 51.287 52.037 -0.220 0.000 0.691 1072 A CB 2.256 21.085 19.000 -0.286 0.000 1.291 1072 A HN 1.352 nan 8.150 nan 0.000 0.404 1073 M N 1.482 120.937 119.600 -0.242 0.000 2.326 1073 M HA 0.635 5.104 4.480 -0.018 0.000 0.292 1073 M C -2.276 173.989 176.300 -0.059 0.000 1.081 1073 M CA -0.380 54.936 55.300 0.028 0.000 0.919 1073 M CB 1.679 34.389 32.600 0.185 0.000 1.634 1073 M HN 0.734 nan 8.290 nan 0.000 0.451 1074 Y N 1.579 121.997 120.300 0.196 0.000 2.364 1074 Y HA 0.674 5.215 4.550 -0.016 0.000 0.340 1074 Y C 0.044 176.262 175.900 0.530 0.000 0.975 1074 Y CA -0.531 57.758 58.100 0.316 0.000 1.089 1074 Y CB 2.324 40.953 38.460 0.281 0.000 1.192 1074 Y HN 0.589 nan 8.280 nan 0.000 0.454 1075 T N 2.553 117.558 114.554 0.752 0.000 3.172 1075 T HA 0.264 4.602 4.350 -0.018 0.000 0.320 1075 T C 0.346 175.274 174.700 0.379 0.000 1.085 1075 T CA -0.779 61.677 62.100 0.592 0.000 1.052 1075 T CB 0.881 70.079 68.868 0.549 0.000 1.107 1075 T HN 0.758 nan 8.240 nan 0.000 0.458 1076 K N 2.096 122.553 120.400 0.095 0.000 2.032 1076 K HA 0.020 4.329 4.320 -0.018 0.000 0.209 1076 K C 0.578 177.213 176.600 0.057 0.000 1.048 1076 K CA 1.191 57.407 56.287 -0.118 0.000 0.927 1076 K CB 0.042 32.399 32.500 -0.238 0.000 0.712 1076 K HN 0.413 nan 8.250 nan 0.000 0.441 1077 V N 4.114 124.104 119.914 0.128 0.000 2.333 1077 V HA 0.153 4.262 4.120 -0.018 0.000 0.274 1077 V C -2.181 174.138 176.094 0.375 0.000 1.028 1077 V CA -2.087 60.327 62.300 0.191 0.000 0.851 1077 V CB 0.928 32.840 31.823 0.149 0.000 1.000 1077 V HN 0.126 nan 8.190 nan 0.000 0.456 1078 P HA 0.209 nan 4.420 nan 0.000 0.269 1078 P C -2.598 174.848 177.300 0.244 0.000 1.215 1078 P CA -1.152 62.191 63.100 0.406 0.000 0.780 1078 P CB 0.090 31.985 31.700 0.324 0.000 0.898 1079 P HA 0.079 nan 4.420 nan 0.000 0.276 1079 P C 0.614 177.727 177.300 -0.311 0.000 1.244 1079 P CA -0.272 62.461 63.100 -0.613 0.000 0.801 1079 P CB 0.528 31.587 31.700 -1.069 0.000 1.006 1080 S N -0.429 115.108 115.700 -0.272 0.000 2.603 1080 S HA 0.116 4.575 4.470 -0.018 0.000 0.220 1080 S C 0.527 175.016 174.600 -0.184 0.000 0.967 1080 S CA -0.056 58.047 58.200 -0.161 0.000 0.920 1080 S CB -0.799 62.337 63.200 -0.108 0.000 0.773 1080 S HN 0.669 nan 8.310 nan 0.000 0.529 1081 S N 0.514 116.043 115.700 -0.286 0.000 2.560 1081 S HA 0.557 5.016 4.470 -0.018 0.000 0.283 1081 S C -1.481 172.899 174.600 -0.366 0.000 1.141 1081 S CA -0.956 57.087 58.200 -0.262 0.000 0.902 1081 S CB 1.307 64.398 63.200 -0.182 0.000 1.104 1081 S HN 0.140 nan 8.310 nan 0.000 0.454 1082 L N 2.575 123.593 121.223 -0.342 0.000 2.319 1082 L HA 0.621 4.950 4.340 -0.018 0.000 0.281 1082 L C -0.173 176.569 176.870 -0.213 0.000 1.005 1082 L CA -0.376 54.252 54.840 -0.352 0.000 0.828 1082 L CB 1.527 43.308 42.059 -0.463 0.000 1.227 1082 L HN 1.064 nan 8.230 nan 0.000 0.415 1083 R N 3.275 123.661 120.500 -0.189 0.000 2.295 1083 R HA 0.366 4.695 4.340 -0.018 0.000 0.324 1083 R C -0.320 175.906 176.300 -0.123 0.000 0.968 1083 R CA -0.263 55.759 56.100 -0.130 0.000 0.837 1083 R CB 0.877 31.110 30.300 -0.111 0.000 1.133 1083 R HN 0.624 nan 8.270 nan 0.000 0.450 1084 E N 2.923 123.063 120.200 -0.099 0.000 2.511 1084 E HA 0.277 4.616 4.350 -0.018 0.000 0.214 1084 E C -0.250 176.268 176.600 -0.135 0.000 1.062 1084 E CA -0.352 55.984 56.400 -0.107 0.000 1.213 1084 E CB 1.404 31.062 29.700 -0.069 0.000 1.214 1084 E HN 0.834 nan 8.360 nan 0.000 0.441 1085 G N -0.390 108.316 108.800 -0.157 0.000 2.368 1085 G HA2 0.179 4.128 3.960 -0.018 0.000 0.293 1085 G HA3 0.179 4.128 3.960 -0.018 0.000 0.293 1085 G C -0.827 174.035 174.900 -0.063 0.000 1.467 1085 G CA -0.794 44.179 45.100 -0.212 0.000 0.804 1085 G HN 0.037 nan 8.290 nan 0.000 0.535 1086 F N 0.750 120.685 119.950 -0.026 0.000 2.695 1086 F HA 0.398 4.911 4.527 -0.024 0.000 0.303 1086 F C 1.958 177.749 175.800 -0.015 0.000 1.091 1086 F CA 0.040 58.023 58.000 -0.030 0.000 1.300 1086 F CB 0.544 39.495 39.000 -0.081 0.000 1.071 1086 F HN 1.369 nan 8.300 nan 0.000 0.578 1087 G N 0.883 109.771 108.800 0.146 0.000 2.165 1087 G HA2 -0.134 3.815 3.960 -0.018 0.000 0.226 1087 G HA3 -0.134 3.815 3.960 -0.018 0.000 0.226 1087 G C -0.549 174.391 174.900 0.066 0.000 1.035 1087 G CA 0.088 45.236 45.100 0.079 0.000 0.744 1087 G HN 0.160 nan 8.290 nan 0.000 0.501 1088 V N 0.225 120.181 119.914 0.070 0.000 2.509 1088 V HA 0.337 4.446 4.120 -0.018 0.000 0.289 1088 V C 1.136 177.178 176.094 -0.086 0.000 1.026 1088 V CA -0.687 61.611 62.300 -0.003 0.000 0.872 1088 V CB 1.532 33.407 31.823 0.088 0.000 1.017 1088 V HN 0.212 nan 8.190 nan 0.000 0.436 1089 E N 3.603 123.741 120.200 -0.102 0.000 2.097 1089 E HA -0.233 4.106 4.350 -0.018 0.000 0.196 1089 E C 2.165 178.701 176.600 -0.108 0.000 1.000 1089 E CA 1.804 58.153 56.400 -0.084 0.000 0.804 1089 E CB 0.093 29.753 29.700 -0.068 0.000 0.740 1089 E HN 0.806 nan 8.360 nan 0.000 0.454 1090 R N -0.200 120.158 120.500 -0.237 0.000 2.193 1090 R HA -0.069 4.260 4.340 -0.018 0.000 0.229 1090 R C 2.051 178.341 176.300 -0.018 0.000 1.110 1090 R CA 1.330 57.316 56.100 -0.190 0.000 0.988 1090 R CB -0.591 29.543 30.300 -0.277 0.000 0.871 1090 R HN 0.169 nan 8.270 nan 0.000 0.458 1091 F N 0.701 120.706 119.950 0.092 0.000 2.619 1091 F HA 0.144 4.666 4.527 -0.008 0.000 0.293 1091 F C 1.102 176.921 175.800 0.033 0.000 1.119 1091 F CA -0.223 57.845 58.000 0.113 0.000 1.445 1091 F CB 0.262 39.187 39.000 -0.125 0.000 1.119 1091 F HN -0.010 nan 8.300 nan 0.000 0.573 1092 D N -0.627 119.829 120.400 0.092 0.000 2.339 1092 D HA -0.024 4.605 4.640 -0.018 0.000 0.217 1092 D C 1.913 178.219 176.300 0.010 0.000 1.050 1092 D CA 0.922 54.919 54.000 -0.005 0.000 0.856 1092 D CB -0.145 40.634 40.800 -0.035 0.000 0.922 1092 D HN 0.223 nan 8.370 nan 0.000 0.518 1093 T N -3.141 111.440 114.554 0.045 0.000 3.054 1093 T HA 0.158 4.496 4.350 -0.018 0.000 0.255 1093 T C 1.157 175.892 174.700 0.058 0.000 1.035 1093 T CA -0.180 61.940 62.100 0.033 0.000 0.941 1093 T CB 0.166 69.043 68.868 0.014 0.000 1.026 1093 T HN -0.035 nan 8.240 nan 0.000 0.533 1094 E N 1.352 121.610 120.200 0.096 0.000 2.437 1094 E HA 0.307 4.646 4.350 -0.018 0.000 0.189 1094 E C 1.044 177.679 176.600 0.058 0.000 1.054 1094 E CA -0.216 56.254 56.400 0.117 0.000 0.874 1094 E CB -0.101 29.691 29.700 0.152 0.000 1.011 1094 E HN 0.663 nan 8.360 nan 0.000 0.474 1095 G N 2.486 111.305 108.800 0.031 0.000 2.338 1095 G HA2 -0.341 3.608 3.960 -0.018 0.000 0.296 1095 G HA3 -0.341 3.608 3.960 -0.018 0.000 0.296 1095 G C 0.634 175.521 174.900 -0.022 0.000 1.040 1095 G CA 0.435 45.538 45.100 0.006 0.000 1.004 1095 G HN 0.309 nan 8.290 nan 0.000 0.509 1096 R N -1.198 119.268 120.500 -0.057 0.000 2.404 1096 R HA 0.374 4.703 4.340 -0.018 0.000 0.237 1096 R C 0.627 176.838 176.300 -0.150 0.000 0.907 1096 R CA 0.285 56.311 56.100 -0.123 0.000 1.063 1096 R CB 0.758 30.917 30.300 -0.235 0.000 1.134 1096 R HN 0.499 nan 8.270 nan 0.000 0.529 1097 I N 0.913 121.391 120.570 -0.153 0.000 2.499 1097 I HA 0.267 4.426 4.170 -0.018 0.000 0.288 1097 I C -0.846 175.188 176.117 -0.138 0.000 1.048 1097 I CA -0.618 60.557 61.300 -0.209 0.000 1.062 1097 I CB 2.223 39.948 38.000 -0.458 0.000 1.238 1097 I HN -0.172 nan 8.210 nan 0.000 0.426 1098 Q N 6.476 126.219 119.800 -0.095 0.000 2.304 1098 Q HA 0.649 4.977 4.340 -0.018 0.000 0.270 1098 Q C -1.253 174.687 176.000 -0.100 0.000 1.035 1098 Q CA -0.615 55.135 55.803 -0.088 0.000 0.781 1098 Q CB 3.419 32.127 28.738 -0.049 0.000 1.261 1098 Q HN 0.576 nan 8.270 nan 0.000 0.444 1099 I N 2.039 122.504 120.570 -0.175 0.000 2.466 1099 I HA 0.506 4.665 4.170 -0.018 0.000 0.279 1099 I C -0.585 175.375 176.117 -0.262 0.000 1.033 1099 I CA -0.638 60.491 61.300 -0.285 0.000 1.123 1099 I CB 1.603 39.353 38.000 -0.416 0.000 1.237 1099 I HN 0.516 nan 8.210 nan 0.000 0.460 1100 A N 4.204 126.897 122.820 -0.213 0.000 2.292 1100 A HA 0.461 4.770 4.320 -0.018 0.000 0.319 1100 A C -0.635 176.676 177.584 -0.454 0.000 1.206 1100 A CA -0.468 51.323 52.037 -0.409 0.000 0.835 1100 A CB 0.880 19.613 19.000 -0.446 0.000 1.164 1100 A HN 0.633 nan 8.150 nan 0.000 0.505 1101 D N 2.237 122.308 120.400 -0.548 0.000 2.380 1101 D HA 0.342 4.971 4.640 -0.018 0.000 0.230 1101 D C -0.909 175.072 176.300 -0.533 0.000 1.154 1101 D CA -0.035 53.733 54.000 -0.387 0.000 0.859 1101 D CB -0.029 40.619 40.800 -0.252 0.000 1.045 1101 D HN 0.348 nan 8.370 nan 0.000 0.495 1102 F N 2.989 122.790 119.950 -0.248 0.000 2.923 1102 F HA 0.129 4.647 4.527 -0.016 0.000 0.314 1102 F C 1.409 176.983 175.800 -0.377 0.000 1.196 1102 F CA -0.508 57.279 58.000 -0.356 0.000 1.320 1102 F CB 0.281 38.919 39.000 -0.603 0.000 0.953 1102 F HN 0.363 nan 8.300 nan 0.000 0.505 1103 D N 0.634 120.972 120.400 -0.104 0.000 4.365 1103 D HA -0.359 4.270 4.640 -0.018 0.000 0.211 1103 D C 1.060 177.334 176.300 -0.045 0.000 1.059 1103 D CA 2.505 56.472 54.000 -0.055 0.000 2.239 1103 D CB -1.068 39.721 40.800 -0.017 0.000 1.164 1103 D HN 0.346 nan 8.370 nan 0.000 0.406 1104 D N -0.368 119.981 120.400 -0.085 0.000 2.097 1104 D HA 0.133 4.762 4.640 -0.018 0.000 0.195 1104 D C 1.038 177.423 176.300 0.142 0.000 0.989 1104 D CA 2.171 56.212 54.000 0.068 0.000 0.827 1104 D CB -0.076 40.850 40.800 0.210 0.000 0.966 1104 D HN 0.513 nan 8.370 nan 0.000 0.456 1105 F N -1.932 118.096 119.950 0.130 0.000 2.643 1105 F HA 0.532 5.047 4.527 -0.020 0.000 0.314 1105 F C -1.277 174.602 175.800 0.131 0.000 1.096 1105 F CA -1.565 56.460 58.000 0.041 0.000 0.953 1105 F CB 0.974 39.902 39.000 -0.120 0.000 1.345 1105 F HN -0.396 nan 8.300 nan 0.000 0.468 1106 L N 2.607 124.042 121.223 0.354 0.000 2.289 1106 L HA 0.491 4.820 4.340 -0.018 0.000 0.285 1106 L C -0.916 176.274 176.870 0.533 0.000 1.049 1106 L CA -0.973 54.049 54.840 0.303 0.000 0.804 1106 L CB 1.591 43.770 42.059 0.200 0.000 1.195 1106 L HN 0.583 nan 8.230 nan 0.000 0.428 1107 L N 4.239 125.770 121.223 0.513 0.000 2.276 1107 L HA 0.383 4.712 4.340 -0.018 0.000 0.286 1107 L C -1.055 176.019 176.870 0.340 0.000 1.024 1107 L CA -0.039 55.142 54.840 0.567 0.000 0.826 1107 L CB 0.508 43.018 42.059 0.752 0.000 1.211 1107 L HN 0.237 nan 8.230 nan 0.000 0.422 1108 Y N 3.954 124.438 120.300 0.307 0.000 2.383 1108 Y HA 0.329 4.867 4.550 -0.020 0.000 0.344 1108 Y C 0.485 176.488 175.900 0.171 0.000 0.986 1108 Y CA -0.162 58.085 58.100 0.245 0.000 1.175 1108 Y CB 0.598 39.256 38.460 0.329 0.000 1.152 1108 Y HN 0.616 nan 8.280 nan 0.000 0.511 1109 N N 4.826 123.647 118.700 0.201 0.000 2.485 1109 N HA 0.308 5.037 4.740 -0.018 0.000 0.243 1109 N C -1.618 173.890 175.510 -0.003 0.000 0.987 1109 N CA -0.240 52.870 53.050 0.100 0.000 0.940 1109 N CB 0.221 38.757 38.487 0.082 0.000 1.122 1109 N HN 0.384 nan 8.380 nan 0.000 0.509 1110 I N 3.430 123.942 120.570 -0.097 0.000 2.436 1110 I HA 0.183 4.342 4.170 -0.018 0.000 0.289 1110 I C -0.824 175.096 176.117 -0.329 0.000 1.010 1110 I CA -0.857 60.231 61.300 -0.353 0.000 1.098 1110 I CB 1.026 38.525 38.000 -0.835 0.000 1.266 1110 I HN 0.444 nan 8.210 nan 0.000 0.434 1111 Y N 7.507 127.525 120.300 -0.471 0.000 2.751 1111 Y HA 0.451 4.991 4.550 -0.017 0.000 0.333 1111 Y C -0.705 174.834 175.900 -0.603 0.000 1.122 1111 Y CA -1.705 56.142 58.100 -0.421 0.000 1.367 1111 Y CB -0.072 38.189 38.460 -0.333 0.000 1.242 1111 Y HN 0.302 nan 8.280 nan 0.000 0.505 1112 F N 6.650 126.272 119.950 -0.546 0.000 2.506 1112 F HA 0.243 4.762 4.527 -0.015 0.000 0.351 1112 F C -1.583 173.640 175.800 -0.962 0.000 1.136 1112 F CA -1.585 55.858 58.000 -0.929 0.000 1.298 1112 F CB 0.107 38.677 39.000 -0.718 0.000 1.145 1112 F HN 0.437 nan 8.300 nan 0.000 0.593 1113 P HA -0.090 nan 4.420 nan 0.000 0.265 1113 P C -0.556 176.507 177.300 -0.396 0.000 1.193 1113 P CA 0.026 62.777 63.100 -0.580 0.000 0.765 1113 P CB 0.397 31.916 31.700 -0.302 0.000 0.823 1114 N N 1.977 120.493 118.700 -0.307 0.000 2.529 1114 N HA 0.132 4.861 4.740 -0.018 0.000 0.278 1114 N C 0.952 176.370 175.510 -0.153 0.000 1.146 1114 N CA -0.015 52.914 53.050 -0.201 0.000 0.980 1114 N CB 0.733 39.126 38.487 -0.156 0.000 1.124 1114 N HN 0.449 nan 8.380 nan 0.000 0.458 1115 G N 2.482 111.207 108.800 -0.124 0.000 3.159 1115 G HA2 0.018 3.967 3.960 -0.018 0.000 0.232 1115 G HA3 0.018 3.967 3.960 -0.018 0.000 0.232 1115 G C 1.220 176.094 174.900 -0.044 0.000 1.116 1115 G CA -0.098 44.956 45.100 -0.076 0.000 0.767 1115 G HN 0.576 nan 8.290 nan 0.000 0.547 1116 K N -0.274 120.095 120.400 -0.053 0.000 2.097 1116 K HA -0.023 4.286 4.320 -0.018 0.000 0.206 1116 K C 2.327 178.919 176.600 -0.013 0.000 1.049 1116 K CA 0.949 57.221 56.287 -0.026 0.000 0.933 1116 K CB -0.114 32.362 32.500 -0.040 0.000 0.717 1116 K HN 0.167 nan 8.250 nan 0.000 0.442 1117 M N 0.500 120.085 119.600 -0.024 0.000 2.080 1117 M HA -0.086 4.383 4.480 -0.018 0.000 0.260 1117 M C 0.828 177.120 176.300 -0.013 0.000 1.068 1117 M CA 1.306 56.596 55.300 -0.018 0.000 1.109 1117 M CB 0.026 32.609 32.600 -0.028 0.000 1.342 1117 M HN -0.019 nan 8.290 nan 0.000 0.405 1118 S N -2.374 113.317 115.700 -0.015 0.000 2.587 1118 S HA 0.297 4.756 4.470 -0.018 0.000 0.269 1118 S C 0.340 174.940 174.600 0.000 0.000 1.154 1118 S CA -0.633 57.562 58.200 -0.008 0.000 0.824 1118 S CB 0.994 64.183 63.200 -0.019 0.000 1.118 1118 S HN 0.157 nan 8.310 nan 0.000 0.462 1119 E N 1.378 121.582 120.200 0.007 0.000 2.118 1119 E HA -0.095 4.244 4.350 -0.018 0.000 0.195 1119 E C 1.555 178.167 176.600 0.021 0.000 0.992 1119 E CA 1.979 58.388 56.400 0.015 0.000 0.804 1119 E CB -0.033 29.676 29.700 0.016 0.000 0.741 1119 E HN 0.657 nan 8.360 nan 0.000 0.458 1120 E N -0.547 119.662 120.200 0.015 0.000 2.077 1120 E HA -0.168 4.171 4.350 -0.018 0.000 0.193 1120 E C 2.035 178.664 176.600 0.048 0.000 0.989 1120 E CA 0.694 57.111 56.400 0.028 0.000 0.800 1120 E CB 0.056 29.759 29.700 0.005 0.000 0.746 1120 E HN 0.060 nan 8.360 nan 0.000 0.452 1121 R N 0.526 121.031 120.500 0.008 0.000 2.148 1121 R HA -0.098 4.230 4.340 -0.018 0.000 0.227 1121 R C 2.312 178.631 176.300 0.031 0.000 1.103 1121 R CA 0.449 56.550 56.100 0.002 0.000 0.983 1121 R CB -0.782 29.485 30.300 -0.055 0.000 0.874 1121 R HN 0.200 nan 8.270 nan 0.000 0.451 1122 L N 1.297 122.529 121.223 0.014 0.000 2.072 1122 L HA -0.077 4.252 4.340 -0.018 0.000 0.205 1122 L C 2.291 179.168 176.870 0.012 0.000 1.079 1122 L CA 1.830 56.669 54.840 -0.002 0.000 0.752 1122 L CB -0.394 41.669 42.059 0.007 0.000 0.906 1122 L HN 0.002 nan 8.230 nan 0.000 0.436 1123 K N -1.701 118.728 120.400 0.048 0.000 2.057 1123 K HA -0.283 4.026 4.320 -0.018 0.000 0.207 1123 K C 2.259 178.918 176.600 0.099 0.000 1.049 1123 K CA 1.921 58.245 56.287 0.061 0.000 0.931 1123 K CB -0.484 32.057 32.500 0.068 0.000 0.714 1123 K HN 0.440 nan 8.250 nan 0.000 0.440 1124 Y N 1.592 121.906 120.300 0.023 0.000 2.145 1124 Y HA -0.267 4.268 4.550 -0.025 0.000 0.286 1124 Y C 2.291 178.202 175.900 0.019 0.000 1.145 1124 Y CA 2.235 60.395 58.100 0.100 0.000 1.148 1124 Y CB -0.140 38.362 38.460 0.069 0.000 0.981 1124 Y HN 0.019 nan 8.280 nan 0.000 0.507 1125 K N 0.279 120.697 120.400 0.030 0.000 2.020 1125 K HA -0.233 4.076 4.320 -0.018 0.000 0.212 1125 K C 1.970 178.299 176.600 -0.452 0.000 1.050 1125 K CA 2.346 58.457 56.287 -0.293 0.000 0.929 1125 K CB -0.534 31.782 32.500 -0.306 0.000 0.714 1125 K HN 0.469 nan 8.250 nan 0.000 0.443 1126 L N 0.542 121.612 121.223 -0.255 0.000 2.141 1126 L HA -0.143 4.186 4.340 -0.018 0.000 0.209 1126 L C 2.257 179.029 176.870 -0.164 0.000 1.094 1126 L CA 1.265 55.993 54.840 -0.186 0.000 0.763 1126 L CB -0.329 41.702 42.059 -0.046 0.000 0.908 1126 L HN 0.325 nan 8.230 nan 0.000 0.437 1127 E N -0.515 119.610 120.200 -0.124 0.000 2.158 1127 E HA -0.187 4.152 4.350 -0.018 0.000 0.191 1127 E C 1.995 178.386 176.600 -0.349 0.000 0.982 1127 E CA 0.819 57.176 56.400 -0.071 0.000 0.823 1127 E CB -0.026 29.761 29.700 0.145 0.000 0.766 1127 E HN 0.400 nan 8.360 nan 0.000 0.468 1128 F N 0.633 120.063 119.950 -0.866 0.000 2.146 1128 F HA -0.209 4.308 4.527 -0.017 0.000 0.298 1128 F C 1.955 177.425 175.800 -0.551 0.000 1.096 1128 F CA 1.336 58.568 58.000 -1.281 0.000 1.275 1128 F CB -0.137 38.173 39.000 -1.151 0.000 1.008 1128 F HN 0.007 nan 8.300 nan 0.000 0.480 1129 Y N 0.415 120.528 120.300 -0.311 0.000 2.151 1129 Y HA -0.355 4.183 4.550 -0.019 0.000 0.284 1129 Y C 2.319 177.937 175.900 -0.471 0.000 1.166 1129 Y CA 0.937 58.603 58.100 -0.724 0.000 1.163 1129 Y CB -0.314 37.211 38.460 -1.558 0.000 0.974 1129 Y HN 0.086 nan 8.280 nan 0.000 0.511 1130 D N -0.343 119.951 120.400 -0.177 0.000 2.117 1130 D HA -0.144 4.485 4.640 -0.018 0.000 0.198 1130 D C 2.137 178.363 176.300 -0.125 0.000 0.982 1130 D CA 1.217 55.190 54.000 -0.046 0.000 0.828 1130 D CB -0.348 40.438 40.800 -0.024 0.000 0.967 1130 D HN 0.354 nan 8.370 nan 0.000 0.464 1131 A N 0.263 122.929 122.820 -0.257 0.000 1.898 1131 A HA -0.123 4.186 4.320 -0.018 0.000 0.216 1131 A C 2.078 179.261 177.584 -0.669 0.000 1.181 1131 A CA 0.890 52.718 52.037 -0.348 0.000 0.620 1131 A CB -0.938 17.898 19.000 -0.272 0.000 0.819 1131 A HN 0.274 nan 8.150 nan 0.000 0.442 1132 F N 0.592 120.020 119.950 -0.871 0.000 2.069 1132 F HA -0.190 4.323 4.527 -0.023 0.000 0.298 1132 F C 1.876 177.353 175.800 -0.538 0.000 1.113 1132 F CA 1.813 59.244 58.000 -0.949 0.000 1.214 1132 F CB -0.465 38.354 39.000 -0.301 0.000 0.978 1132 F HN 0.180 nan 8.300 nan 0.000 0.474 1133 L N 0.351 121.224 121.223 -0.583 0.000 2.012 1133 L HA -0.257 4.072 4.340 -0.018 0.000 0.210 1133 L C 2.401 179.009 176.870 -0.437 0.000 1.073 1133 L CA 2.288 56.804 54.840 -0.541 0.000 0.748 1133 L CB -0.623 41.419 42.059 -0.028 0.000 0.891 1133 L HN 0.316 nan 8.230 nan 0.000 0.431 1134 E N -0.662 119.351 120.200 -0.312 0.000 2.077 1134 E HA -0.272 4.067 4.350 -0.018 0.000 0.193 1134 E C 1.816 178.260 176.600 -0.260 0.000 0.989 1134 E CA 1.358 57.624 56.400 -0.222 0.000 0.800 1134 E CB -0.143 29.461 29.700 -0.159 0.000 0.746 1134 E HN 0.530 nan 8.360 nan 0.000 0.452 1135 D N 0.579 120.734 120.400 -0.408 0.000 2.097 1135 D HA -0.138 4.491 4.640 -0.018 0.000 0.195 1135 D C 2.099 178.277 176.300 -0.203 0.000 0.989 1135 D CA 0.855 54.670 54.000 -0.308 0.000 0.827 1135 D CB 0.085 40.588 40.800 -0.495 0.000 0.966 1135 D HN 0.045 nan 8.370 nan 0.000 0.456 1136 V N 1.190 120.820 119.914 -0.473 0.000 2.453 1136 V HA -0.168 3.941 4.120 -0.018 0.000 0.247 1136 V C 1.934 177.958 176.094 -0.117 0.000 1.048 1136 V CA 1.544 63.599 62.300 -0.409 0.000 1.049 1136 V CB -0.470 30.708 31.823 -1.075 0.000 0.672 1136 V HN 0.147 nan 8.190 nan 0.000 0.457 1137 N N 0.456 119.077 118.700 -0.131 0.000 2.166 1137 N HA -0.184 4.545 4.740 -0.018 0.000 0.186 1137 N C 1.933 177.452 175.510 0.016 0.000 1.019 1137 N CA 1.776 54.842 53.050 0.026 0.000 0.856 1137 N CB -0.528 37.958 38.487 -0.002 0.000 0.993 1137 N HN 0.586 nan 8.380 nan 0.000 0.426 1138 R N 1.136 121.625 120.500 -0.018 0.000 2.075 1138 R HA -0.023 4.306 4.340 -0.018 0.000 0.232 1138 R C 1.354 177.676 176.300 0.038 0.000 1.126 1138 R CA 1.070 57.172 56.100 0.003 0.000 0.963 1138 R CB 0.078 30.371 30.300 -0.012 0.000 0.858 1138 R HN 0.105 nan 8.270 nan 0.000 0.435 1139 E N 0.256 120.498 120.200 0.070 0.000 2.152 1139 E HA -0.147 4.191 4.350 -0.018 0.000 0.192 1139 E C 1.960 178.630 176.600 0.116 0.000 0.983 1139 E CA 0.514 56.980 56.400 0.111 0.000 0.818 1139 E CB -0.090 29.727 29.700 0.195 0.000 0.758 1139 E HN 0.246 nan 8.360 nan 0.000 0.467 1140 R N 1.171 121.745 120.500 0.122 0.000 2.093 1140 R HA -0.075 4.254 4.340 -0.018 0.000 0.224 1140 R C 1.014 177.350 176.300 0.060 0.000 1.101 1140 R CA 0.825 56.993 56.100 0.113 0.000 0.979 1140 R CB -0.020 30.372 30.300 0.153 0.000 0.877 1140 R HN 0.032 nan 8.270 nan 0.000 0.441 1141 D N -0.004 120.423 120.400 0.045 0.000 2.350 1141 D HA -0.076 4.553 4.640 -0.018 0.000 0.216 1141 D C 1.317 177.633 176.300 0.026 0.000 0.968 1141 D CA 1.112 55.126 54.000 0.023 0.000 0.894 1141 D CB 0.155 40.964 40.800 0.014 0.000 0.909 1141 D HN 0.285 nan 8.370 nan 0.000 0.520 1142 S N -1.424 114.298 115.700 0.038 0.000 2.557 1142 S HA 0.367 4.826 4.470 -0.018 0.000 0.223 1142 S C 1.502 176.127 174.600 0.041 0.000 0.969 1142 S CA 0.320 58.541 58.200 0.035 0.000 0.927 1142 S CB 0.698 63.919 63.200 0.035 0.000 0.806 1142 S HN 0.209 nan 8.310 nan 0.000 0.489 1143 G N 1.367 110.196 108.800 0.049 0.000 2.138 1143 G HA2 -0.153 3.796 3.960 -0.018 0.000 0.193 1143 G HA3 -0.153 3.796 3.960 -0.018 0.000 0.193 1143 G C -0.166 174.779 174.900 0.074 0.000 0.998 1143 G CA -0.656 44.477 45.100 0.055 0.000 0.668 1143 G HN 0.422 nan 8.290 nan 0.000 0.516 1144 R N 0.634 121.186 120.500 0.086 0.000 2.474 1144 R HA 0.437 4.766 4.340 -0.018 0.000 0.295 1144 R C 0.052 176.425 176.300 0.121 0.000 0.980 1144 R CA -0.851 55.313 56.100 0.106 0.000 0.934 1144 R CB 0.537 30.906 30.300 0.115 0.000 1.101 1144 R HN 0.294 nan 8.270 nan 0.000 0.469 1145 N N 1.311 120.082 118.700 0.118 0.000 2.518 1145 N HA 0.245 4.973 4.740 -0.018 0.000 0.283 1145 N C -0.141 175.396 175.510 0.045 0.000 1.119 1145 N CA -0.242 52.835 53.050 0.046 0.000 0.983 1145 N CB 1.872 40.345 38.487 -0.024 0.000 1.139 1145 N HN 0.323 nan 8.380 nan 0.000 0.465 1146 V N -0.588 119.356 119.914 0.050 0.000 2.735 1146 V HA 0.672 4.781 4.120 -0.018 0.000 0.310 1146 V C -0.397 175.796 176.094 0.165 0.000 1.061 1146 V CA -0.884 61.554 62.300 0.231 0.000 0.913 1146 V CB 1.837 33.888 31.823 0.379 0.000 1.005 1146 V HN 0.470 nan 8.190 nan 0.000 0.428 1147 I N 4.584 125.327 120.570 0.288 0.000 2.447 1147 I HA 0.525 4.684 4.170 -0.018 0.000 0.287 1147 I C -1.235 175.186 176.117 0.506 0.000 1.023 1147 I CA -0.453 61.038 61.300 0.319 0.000 1.083 1147 I CB 1.967 40.031 38.000 0.107 0.000 1.245 1147 I HN 0.556 nan 8.210 nan 0.000 0.434 1148 I N 6.809 127.715 120.570 0.561 0.000 2.362 1148 I HA 0.384 4.543 4.170 -0.018 0.000 0.289 1148 I C -0.002 176.403 176.117 0.481 0.000 0.994 1148 I CA -0.322 61.318 61.300 0.566 0.000 1.158 1148 I CB 1.345 39.736 38.000 0.650 0.000 1.315 1148 I HN 0.589 nan 8.210 nan 0.000 0.451 1149 C N 3.289 122.721 119.300 0.221 0.000 2.707 1149 C HA 1.075 5.524 4.460 -0.018 0.000 0.313 1149 C C 0.253 175.287 174.990 0.073 0.000 1.209 1149 C CA -0.188 58.735 59.018 -0.157 0.000 1.635 1149 C CB 0.909 28.058 27.740 -0.984 0.000 2.206 1149 C HN 1.289 nan 8.230 nan 0.000 0.485 1150 G N 1.831 110.716 108.800 0.141 0.000 2.346 1150 G HA2 0.232 4.181 3.960 -0.018 0.000 0.294 1150 G HA3 0.232 4.181 3.960 -0.018 0.000 0.294 1150 G C -1.667 173.453 174.900 0.365 0.000 1.294 1150 G CA -0.462 44.733 45.100 0.158 0.000 0.962 1150 G HN 1.244 nan 8.290 nan 0.000 0.508 1151 N N 0.197 119.037 118.700 0.235 0.000 2.469 1151 N HA 0.504 5.233 4.740 -0.018 0.000 0.239 1151 N C 0.571 176.331 175.510 0.416 0.000 1.053 1151 N CA -0.768 52.453 53.050 0.285 0.000 0.937 1151 N CB 0.040 38.533 38.487 0.011 0.000 1.163 1151 N HN 0.310 nan 8.380 nan 0.000 0.509 1152 F N 1.984 122.136 119.950 0.338 0.000 2.661 1152 F HA 0.159 4.678 4.527 -0.014 0.000 0.298 1152 F C 1.210 177.070 175.800 0.099 0.000 1.137 1152 F CA 0.053 58.131 58.000 0.131 0.000 1.454 1152 F CB -0.204 38.768 39.000 -0.047 0.000 1.103 1152 F HN 0.514 nan 8.300 nan 0.000 0.577 1153 N N 0.758 119.627 118.700 0.282 0.000 2.725 1153 N HA -0.186 4.543 4.740 -0.018 0.000 0.249 1153 N C -0.782 174.822 175.510 0.157 0.000 1.103 1153 N CA 1.329 54.432 53.050 0.089 0.000 0.707 1153 N CB -1.352 37.104 38.487 -0.053 0.000 1.043 1153 N HN 0.189 nan 8.380 nan 0.000 0.553 1154 T N -0.614 114.152 114.554 0.353 0.000 3.105 1154 T HA 0.575 4.914 4.350 -0.018 0.000 0.321 1154 T C -0.471 174.582 174.700 0.589 0.000 1.135 1154 T CA -0.239 62.121 62.100 0.434 0.000 1.053 1154 T CB 1.917 71.022 68.868 0.395 0.000 1.133 1154 T HN 0.294 nan 8.240 nan 0.000 0.463 1155 A N 1.671 124.902 122.820 0.685 0.000 2.320 1155 A HA 0.438 4.747 4.320 -0.018 0.000 0.287 1155 A C 0.937 178.925 177.584 0.673 0.000 1.181 1155 A CA -0.359 52.088 52.037 0.682 0.000 0.831 1155 A CB 0.010 19.360 19.000 0.584 0.000 1.102 1155 A HN 1.138 nan 8.150 nan 0.000 0.513 1156 H N 2.379 121.741 119.070 0.487 0.000 2.299 1156 H HA 0.049 4.595 4.556 -0.018 0.000 0.302 1156 H C 0.527 176.022 175.328 0.278 0.000 1.078 1156 H CA 1.197 57.435 56.048 0.317 0.000 1.323 1156 H CB 0.193 30.125 29.762 0.283 0.000 1.381 1156 H HN 0.687 nan 8.280 nan 0.000 0.498 1157 R N -0.133 120.510 120.500 0.239 0.000 2.892 1157 R HA 0.138 4.467 4.340 -0.018 0.000 0.265 1157 R C 1.011 177.496 176.300 0.308 0.000 1.025 1157 R CA -0.562 55.611 56.100 0.123 0.000 0.982 1157 R CB 1.293 31.547 30.300 -0.077 0.000 1.185 1157 R HN 0.303 nan 8.270 nan 0.000 0.484 1158 E N 0.721 121.085 120.200 0.274 0.000 2.209 1158 E HA -0.225 4.114 4.350 -0.018 0.000 0.196 1158 E C 1.561 178.169 176.600 0.014 0.000 0.993 1158 E CA 1.159 57.632 56.400 0.121 0.000 0.819 1158 E CB -0.033 29.732 29.700 0.108 0.000 0.745 1158 E HN 0.485 nan 8.360 nan 0.000 0.477 1159 I N 1.218 121.830 120.570 0.071 0.000 2.830 1159 I HA -0.153 4.006 4.170 -0.018 0.000 0.263 1159 I C 0.611 176.820 176.117 0.153 0.000 1.230 1159 I CA 0.923 62.275 61.300 0.086 0.000 1.480 1159 I CB 0.233 38.281 38.000 0.079 0.000 1.095 1159 I HN -0.107 nan 8.210 nan 0.000 0.455 1160 D N 2.097 122.593 120.400 0.160 0.000 2.370 1160 D HA 0.238 4.867 4.640 -0.018 0.000 0.230 1160 D C -0.076 176.302 176.300 0.130 0.000 1.143 1160 D CA 0.290 54.429 54.000 0.232 0.000 0.834 1160 D CB 0.172 41.139 40.800 0.279 0.000 0.944 1160 D HN 0.366 nan 8.370 nan 0.000 0.504 1161 L N -5.134 116.050 121.223 -0.066 0.000 2.612 1161 L HA 0.646 4.975 4.340 -0.018 0.000 0.256 1161 L C 0.500 177.071 176.870 -0.499 0.000 0.949 1161 L CA -1.064 53.424 54.840 -0.586 0.000 0.867 1161 L CB 1.273 42.636 42.059 -1.159 0.000 1.417 1161 L HN -0.302 nan 8.230 nan 0.000 0.414 1162 A N 1.352 123.764 122.820 -0.681 0.000 1.933 1162 A HA 0.112 4.421 4.320 -0.018 0.000 0.218 1162 A C 1.083 178.514 177.584 -0.255 0.000 1.175 1162 A CA 1.031 52.913 52.037 -0.258 0.000 0.628 1162 A CB -0.279 18.605 19.000 -0.192 0.000 0.814 1162 A HN 0.652 nan 8.150 nan 0.000 0.444 1163 R N -0.428 119.827 120.500 -0.407 0.000 3.057 1163 R HA 0.211 4.540 4.340 -0.018 0.000 0.291 1163 R C -2.374 173.657 176.300 -0.449 0.000 1.394 1163 R CA -1.824 54.086 56.100 -0.316 0.000 1.630 1163 R CB 0.141 30.318 30.300 -0.205 0.000 1.268 1163 R HN 0.379 nan 8.270 nan 0.000 0.621 1164 P HA -0.159 nan 4.420 nan 0.000 0.218 1164 P C 0.690 177.799 177.300 -0.320 0.000 1.148 1164 P CA 1.116 63.845 63.100 -0.618 0.000 0.822 1164 P CB 0.512 31.996 31.700 -0.360 0.000 0.784 1165 K N 0.270 120.577 120.400 -0.154 0.000 2.098 1165 K HA -0.035 4.274 4.320 -0.018 0.000 0.203 1165 K C 1.931 178.525 176.600 -0.009 0.000 1.051 1165 K CA 0.989 57.256 56.287 -0.033 0.000 0.957 1165 K CB -0.548 31.941 32.500 -0.019 0.000 0.738 1165 K HN 0.346 nan 8.250 nan 0.000 0.447 1166 E N 0.717 120.893 120.200 -0.039 0.000 2.347 1166 E HA -0.089 4.250 4.350 -0.018 0.000 0.196 1166 E C 0.790 177.412 176.600 0.037 0.000 1.008 1166 E CA 0.657 57.059 56.400 0.004 0.000 0.852 1166 E CB -0.247 29.453 29.700 0.000 0.000 0.783 1166 E HN 0.175 nan 8.360 nan 0.000 0.505 1167 N N 0.615 119.314 118.700 -0.003 0.000 2.236 1167 N HA 0.106 4.835 4.740 -0.018 0.000 0.196 1167 N C 0.865 176.519 175.510 0.239 0.000 1.114 1167 N CA 0.070 53.172 53.050 0.086 0.000 0.859 1167 N CB 0.640 39.071 38.487 -0.094 0.000 0.982 1167 N HN 0.008 nan 8.380 nan 0.000 0.493 1168 S N 1.355 117.201 115.700 0.243 0.000 2.474 1168 S HA -0.053 4.406 4.470 -0.018 0.000 0.235 1168 S C 1.408 176.125 174.600 0.195 0.000 0.997 1168 S CA 0.571 58.960 58.200 0.315 0.000 0.949 1168 S CB -0.074 63.267 63.200 0.234 0.000 0.766 1168 S HN 0.550 nan 8.310 nan 0.000 0.517 1169 N N 0.498 119.296 118.700 0.163 0.000 2.236 1169 N HA 0.072 4.801 4.740 -0.018 0.000 0.196 1169 N C -0.134 175.456 175.510 0.133 0.000 1.114 1169 N CA 0.008 53.132 53.050 0.123 0.000 0.859 1169 N CB 0.360 38.904 38.487 0.095 0.000 0.982 1169 N HN 0.231 nan 8.380 nan 0.000 0.493 1170 V N 0.548 120.573 119.914 0.185 0.000 2.604 1170 V HA 0.341 4.449 4.120 -0.018 0.000 0.305 1170 V C -0.226 175.997 176.094 0.214 0.000 1.043 1170 V CA -0.767 61.644 62.300 0.185 0.000 0.888 1170 V CB 1.815 33.765 31.823 0.213 0.000 0.995 1170 V HN 0.240 nan 8.190 nan 0.000 0.429 1171 S N 4.390 120.174 115.700 0.140 0.000 2.575 1171 S HA 0.419 4.878 4.470 -0.018 0.000 0.295 1171 S C 1.153 175.843 174.600 0.150 0.000 1.267 1171 S CA 1.325 59.594 58.200 0.116 0.000 1.074 1171 S CB -0.007 63.219 63.200 0.043 0.000 0.829 1171 S HN 1.970 nan 8.310 nan 0.000 0.497 1172 G N 3.741 112.675 108.800 0.224 0.000 2.617 1172 G HA2 -0.175 3.773 3.960 -0.018 0.000 0.197 1172 G HA3 -0.175 3.773 3.960 -0.018 0.000 0.197 1172 G C 0.208 175.497 174.900 0.648 0.000 1.017 1172 G CA 0.084 45.389 45.100 0.341 0.000 0.713 1172 G HN 0.733 nan 8.290 nan 0.000 0.481 1173 F N 2.253 122.413 119.950 0.349 0.000 2.859 1173 F HA 0.574 5.089 4.527 -0.019 0.000 0.324 1173 F C 0.663 176.559 175.800 0.160 0.000 1.158 1173 F CA -0.799 57.345 58.000 0.241 0.000 1.147 1173 F CB 0.298 39.374 39.000 0.127 0.000 1.137 1173 F HN 0.043 nan 8.300 nan 0.000 0.516 1174 L N 2.752 124.051 121.223 0.128 0.000 2.485 1174 L HA 0.082 4.411 4.340 -0.018 0.000 0.275 1174 L C -1.059 175.777 176.870 -0.055 0.000 1.207 1174 L CA -1.146 53.722 54.840 0.047 0.000 0.855 1174 L CB 0.171 42.279 42.059 0.082 0.000 1.114 1174 L HN -0.051 nan 8.230 nan 0.000 0.485 1175 P HA -0.214 nan 4.420 nan 0.000 0.217 1175 P C 1.660 178.960 177.300 0.001 0.000 1.151 1175 P CA 1.312 64.371 63.100 -0.068 0.000 0.849 1175 P CB 0.010 31.691 31.700 -0.033 0.000 0.787 1176 V N -2.188 117.749 119.914 0.039 0.000 2.490 1176 V HA -0.223 3.886 4.120 -0.018 0.000 0.250 1176 V C 1.917 178.093 176.094 0.135 0.000 1.061 1176 V CA 1.801 64.150 62.300 0.081 0.000 1.064 1176 V CB -1.494 30.377 31.823 0.080 0.000 0.670 1176 V HN 0.101 nan 8.190 nan 0.000 0.461 1177 E N 0.352 120.633 120.200 0.134 0.000 2.122 1177 E HA -0.025 4.314 4.350 -0.018 0.000 0.190 1177 E C 2.461 179.182 176.600 0.202 0.000 0.977 1177 E CA 0.804 57.336 56.400 0.219 0.000 0.820 1177 E CB -0.108 29.721 29.700 0.216 0.000 0.770 1177 E HN 0.583 nan 8.360 nan 0.000 0.462 1178 R N 0.711 121.267 120.500 0.093 0.000 2.092 1178 R HA -0.016 4.313 4.340 -0.018 0.000 0.231 1178 R C 2.364 178.733 176.300 0.115 0.000 1.119 1178 R CA 0.994 57.150 56.100 0.093 0.000 0.970 1178 R CB -0.271 29.960 30.300 -0.114 0.000 0.864 1178 R HN 0.072 nan 8.270 nan 0.000 0.440 1179 A N 0.738 123.604 122.820 0.077 0.000 1.908 1179 A HA -0.217 4.092 4.320 -0.018 0.000 0.218 1179 A C 1.903 179.516 177.584 0.048 0.000 1.181 1179 A CA 1.294 53.368 52.037 0.062 0.000 0.627 1179 A CB -0.832 18.204 19.000 0.061 0.000 0.818 1179 A HN 0.615 nan 8.150 nan 0.000 0.445 1180 W N 0.693 121.952 121.300 -0.068 0.000 2.358 1180 W HA -0.141 4.509 4.660 -0.016 0.000 0.303 1180 W C 1.749 178.133 176.519 -0.225 0.000 1.208 1180 W CA 1.855 59.107 57.345 -0.154 0.000 1.274 1180 W CB -0.189 29.139 29.460 -0.219 0.000 1.138 1180 W HN 0.309 nan 8.180 nan 0.000 0.515 1181 I N 0.581 121.021 120.570 -0.216 0.000 2.264 1181 I HA -0.331 3.828 4.170 -0.018 0.000 0.248 1181 I C 2.082 177.896 176.117 -0.504 0.000 1.111 1181 I CA 1.685 62.688 61.300 -0.495 0.000 1.382 1181 I CB -0.756 36.977 38.000 -0.444 0.000 1.060 1181 I HN -0.056 nan 8.210 nan 0.000 0.418 1182 D N 1.135 121.391 120.400 -0.241 0.000 2.104 1182 D HA -0.235 4.394 4.640 -0.018 0.000 0.194 1182 D C 2.073 178.242 176.300 -0.219 0.000 0.994 1182 D CA 1.407 55.343 54.000 -0.108 0.000 0.830 1182 D CB -0.212 40.605 40.800 0.028 0.000 0.959 1182 D HN 0.327 nan 8.370 nan 0.000 0.452 1183 K N -0.115 120.098 120.400 -0.312 0.000 2.032 1183 K HA -0.197 4.112 4.320 -0.018 0.000 0.209 1183 K C 2.149 178.510 176.600 -0.398 0.000 1.048 1183 K CA 0.920 56.999 56.287 -0.346 0.000 0.927 1183 K CB -0.336 31.919 32.500 -0.409 0.000 0.712 1183 K HN -0.020 nan 8.250 nan 0.000 0.441 1184 F N 1.923 121.313 119.950 -0.933 0.000 2.069 1184 F HA -0.169 4.349 4.527 -0.015 0.000 0.298 1184 F C 1.756 177.370 175.800 -0.310 0.000 1.113 1184 F CA 1.431 58.928 58.000 -0.839 0.000 1.214 1184 F CB -0.572 37.602 39.000 -1.376 0.000 0.978 1184 F HN 0.016 nan 8.300 nan 0.000 0.474 1185 I N 0.104 120.442 120.570 -0.387 0.000 2.286 1185 I HA -0.239 3.920 4.170 -0.018 0.000 0.248 1185 I C 2.164 178.178 176.117 -0.172 0.000 1.115 1185 I CA 1.309 62.443 61.300 -0.278 0.000 1.392 1185 I CB -0.554 37.345 38.000 -0.168 0.000 1.065 1185 I HN 0.061 nan 8.210 nan 0.000 0.418 1186 E N 0.658 120.771 120.200 -0.145 0.000 2.418 1186 E HA -0.094 4.245 4.350 -0.018 0.000 0.197 1186 E C 1.327 177.869 176.600 -0.096 0.000 1.026 1186 E CA 0.534 56.870 56.400 -0.107 0.000 0.862 1186 E CB -0.372 29.274 29.700 -0.090 0.000 0.799 1186 E HN 0.544 nan 8.360 nan 0.000 0.518 1187 N N -0.039 118.620 118.700 -0.069 0.000 2.461 1187 N HA -0.008 4.721 4.740 -0.018 0.000 0.188 1187 N C 0.476 175.860 175.510 -0.210 0.000 1.134 1187 N CA 0.724 53.755 53.050 -0.032 0.000 0.878 1187 N CB 0.762 39.330 38.487 0.135 0.000 0.972 1187 N HN 0.142 nan 8.380 nan 0.000 0.456 1188 G N 0.779 109.405 108.800 -0.290 0.000 2.309 1188 G HA2 -0.204 3.745 3.960 -0.018 0.000 0.183 1188 G HA3 -0.204 3.745 3.960 -0.018 0.000 0.183 1188 G C -0.982 173.468 174.900 -0.750 0.000 1.063 1188 G CA -0.549 44.279 45.100 -0.454 0.000 0.768 1188 G HN 0.284 nan 8.290 nan 0.000 0.490 1189 Y N -1.429 118.713 120.300 -0.262 0.000 2.477 1189 Y HA 0.628 5.168 4.550 -0.017 0.000 0.347 1189 Y C 0.260 176.043 175.900 -0.196 0.000 0.981 1189 Y CA -1.287 56.631 58.100 -0.303 0.000 1.033 1189 Y CB 2.484 40.451 38.460 -0.820 0.000 1.245 1189 Y HN 0.165 nan 8.280 nan 0.000 0.455 1190 V N 1.890 121.872 119.914 0.114 0.000 2.448 1190 V HA 0.189 4.298 4.120 -0.018 0.000 0.295 1190 V C -0.567 175.429 176.094 -0.163 0.000 1.025 1190 V CA -0.945 61.355 62.300 -0.000 0.000 0.859 1190 V CB 1.631 33.441 31.823 -0.021 0.000 0.988 1190 V HN 0.702 nan 8.190 nan 0.000 0.431 1191 D N 3.735 123.903 120.400 -0.387 0.000 2.383 1191 D HA 0.033 4.662 4.640 -0.018 0.000 0.245 1191 D C 1.594 177.716 176.300 -0.295 0.000 1.263 1191 D CA 0.433 54.003 54.000 -0.717 0.000 0.936 1191 D CB 1.295 41.845 40.800 -0.417 0.000 1.053 1191 D HN 0.786 nan 8.370 nan 0.000 0.507 1192 T N 1.222 115.662 114.554 -0.190 0.000 2.881 1192 T HA -0.212 4.127 4.350 -0.018 0.000 0.270 1192 T C 1.857 176.559 174.700 0.003 0.000 1.068 1192 T CA 0.441 62.506 62.100 -0.058 0.000 1.131 1192 T CB -0.471 68.458 68.868 0.102 0.000 0.871 1192 T HN 0.351 nan 8.240 nan 0.000 0.479 1193 F N 2.688 122.617 119.950 -0.035 0.000 2.134 1193 F HA 0.093 4.609 4.527 -0.018 0.000 0.299 1193 F C 2.151 177.944 175.800 -0.012 0.000 1.097 1193 F CA 0.898 58.922 58.000 0.039 0.000 1.264 1193 F CB -0.124 38.893 39.000 0.028 0.000 1.001 1193 F HN -0.060 nan 8.300 nan 0.000 0.479 1194 R N 0.105 120.545 120.500 -0.099 0.000 2.328 1194 R HA 0.038 4.367 4.340 -0.018 0.000 0.200 1194 R C 1.799 177.932 176.300 -0.279 0.000 0.983 1194 R CA 0.298 56.283 56.100 -0.192 0.000 1.062 1194 R CB -0.919 29.372 30.300 -0.015 0.000 0.956 1194 R HN 0.446 nan 8.270 nan 0.000 0.479 1195 M N -0.970 118.360 119.600 -0.450 0.000 2.349 1195 M HA -0.003 4.465 4.480 -0.018 0.000 0.266 1195 M C 0.396 176.201 176.300 -0.824 0.000 1.076 1195 M CA 1.574 56.439 55.300 -0.725 0.000 1.126 1195 M CB 0.209 32.138 32.600 -1.120 0.000 1.392 1195 M HN 0.003 nan 8.290 nan 0.000 0.440 1196 F N -2.090 117.758 119.950 -0.170 0.000 2.789 1196 F HA 0.297 4.812 4.527 -0.019 0.000 0.320 1196 F C 0.463 176.122 175.800 -0.235 0.000 1.079 1196 F CA -0.588 57.311 58.000 -0.167 0.000 1.205 1196 F CB 0.214 39.137 39.000 -0.127 0.000 1.046 1196 F HN -0.057 nan 8.300 nan 0.000 0.586 1197 N N 0.238 118.775 118.700 -0.272 0.000 2.461 1197 N HA 0.166 4.895 4.740 -0.018 0.000 0.284 1197 N C -0.072 175.265 175.510 -0.288 0.000 1.049 1197 N CA 0.137 52.974 53.050 -0.354 0.000 0.889 1197 N CB 1.650 39.709 38.487 -0.714 0.000 1.365 1197 N HN -0.024 nan 8.380 nan 0.000 0.499 1198 S N 0.811 116.432 115.700 -0.130 0.000 2.593 1198 S HA 0.269 4.728 4.470 -0.018 0.000 0.236 1198 S C -0.112 174.478 174.600 -0.017 0.000 0.991 1198 S CA -0.463 57.700 58.200 -0.063 0.000 0.963 1198 S CB 0.201 63.373 63.200 -0.046 0.000 0.865 1198 S HN 0.409 nan 8.310 nan 0.000 0.488 1199 D N 3.808 124.201 120.400 -0.012 0.000 2.312 1199 D HA 0.434 5.063 4.640 -0.018 0.000 0.248 1199 D C -2.133 174.182 176.300 0.026 0.000 1.086 1199 D CA -1.269 52.737 54.000 0.010 0.000 0.948 1199 D CB 0.645 41.449 40.800 0.007 0.000 1.162 1199 D HN 0.177 nan 8.370 nan 0.000 0.446 1200 P HA 0.193 nan 4.420 nan 0.000 0.277 1200 P C 0.575 177.799 177.300 -0.128 0.000 1.271 1200 P CA -0.371 62.716 63.100 -0.023 0.000 0.795 1200 P CB 0.650 32.354 31.700 0.007 0.000 1.101 1201 G N -0.785 107.823 108.800 -0.319 0.000 2.168 1201 G HA2 -0.191 3.758 3.960 -0.018 0.000 0.263 1201 G HA3 -0.191 3.758 3.960 -0.018 0.000 0.263 1201 G C 0.104 174.543 174.900 -0.767 0.000 0.977 1201 G CA -0.064 44.692 45.100 -0.574 0.000 0.659 1201 G HN 0.575 nan 8.290 nan 0.000 0.533 1202 Q N 0.263 119.681 119.800 -0.636 0.000 2.441 1202 Q HA 0.550 4.879 4.340 -0.018 0.000 0.234 1202 Q C -0.193 175.553 176.000 -0.422 0.000 1.078 1202 Q CA 0.093 55.702 55.803 -0.324 0.000 0.907 1202 Q CB 0.114 28.923 28.738 0.119 0.000 1.269 1202 Q HN 0.661 nan 8.270 nan 0.000 0.502 1203 Y N -0.881 119.391 120.300 -0.046 0.000 2.630 1203 Y HA 0.437 4.976 4.550 -0.019 0.000 0.337 1203 Y C 1.282 176.928 175.900 -0.424 0.000 1.051 1203 Y CA -0.975 56.972 58.100 -0.254 0.000 1.121 1203 Y CB 2.067 40.316 38.460 -0.352 0.000 1.299 1203 Y HN 0.299 nan 8.280 nan 0.000 0.498 1204 T N -0.548 113.732 114.554 -0.457 0.000 3.080 1204 T HA 0.061 4.400 4.350 -0.018 0.000 0.280 1204 T C -1.613 172.785 174.700 -0.503 0.000 0.926 1204 T CA -0.081 61.791 62.100 -0.381 0.000 0.883 1204 T CB 0.135 68.899 68.868 -0.174 0.000 1.194 1204 T HN 0.585 nan 8.240 nan 0.000 0.541 1205 W N 1.012 121.617 121.300 -1.158 0.000 3.372 1205 W HA 0.585 5.236 4.660 -0.016 0.000 0.315 1205 W C -2.556 173.363 176.519 -1.000 0.000 1.223 1205 W CA -1.259 55.512 57.345 -0.957 0.000 1.202 1205 W CB 0.954 29.893 29.460 -0.867 0.000 1.367 1205 W HN -0.036 nan 8.180 nan 0.000 0.531 1206 W N 4.061 124.571 121.300 -1.315 0.000 3.022 1206 W HA 0.403 5.052 4.660 -0.018 0.000 0.335 1206 W C -0.106 175.393 176.519 -1.701 0.000 1.133 1206 W CA -1.245 55.330 57.345 -1.284 0.000 1.219 1206 W CB 1.951 31.073 29.460 -0.563 0.000 1.409 1206 W HN 0.329 nan 8.180 nan 0.000 0.507 1207 S N 0.883 115.901 115.700 -1.136 0.000 2.558 1207 S HA 0.002 4.460 4.470 -0.018 0.000 0.288 1207 S C 0.801 175.232 174.600 -0.282 0.000 1.318 1207 S CA 0.234 58.070 58.200 -0.607 0.000 1.056 1207 S CB 0.361 63.420 63.200 -0.235 0.000 0.853 1207 S HN 0.418 nan 8.310 nan 0.000 0.505 1208 Y N 2.541 122.778 120.300 -0.105 0.000 2.314 1208 Y HA 0.057 4.595 4.550 -0.019 0.000 0.293 1208 Y C 1.657 177.536 175.900 -0.036 0.000 1.129 1208 Y CA 0.494 58.564 58.100 -0.049 0.000 1.201 1208 Y CB 0.207 38.667 38.460 0.001 0.000 0.999 1208 Y HN 0.439 nan 8.280 nan 0.000 0.541 1209 R N 0.559 121.139 120.500 0.134 0.000 2.438 1209 R HA 0.076 4.405 4.340 -0.018 0.000 0.287 1209 R C 0.266 176.590 176.300 0.040 0.000 1.077 1209 R CA 0.944 57.091 56.100 0.078 0.000 1.034 1209 R CB 0.568 30.914 30.300 0.076 0.000 0.993 1209 R HN 0.189 nan 8.270 nan 0.000 0.459 1210 T N 1.824 116.396 114.554 0.031 0.000 5.346 1210 T HA -0.170 4.169 4.350 -0.018 0.000 0.270 1210 T C 0.057 174.759 174.700 0.005 0.000 2.138 1210 T CA 0.829 62.940 62.100 0.017 0.000 3.645 1210 T CB -1.192 67.688 68.868 0.019 0.000 0.789 1210 T HN 0.943 nan 8.240 nan 0.000 1.070 1211 R N -1.603 118.900 120.500 0.004 0.000 3.627 1211 R HA -0.243 4.086 4.340 -0.018 0.000 0.281 1211 R C 1.508 177.783 176.300 -0.041 0.000 1.140 1211 R CA 0.944 57.035 56.100 -0.016 0.000 0.761 1211 R CB -2.307 27.981 30.300 -0.020 0.000 1.181 1211 R HN 0.780 nan 8.270 nan 0.000 0.472 1212 A N 0.642 123.440 122.820 -0.038 0.000 2.076 1212 A HA -0.186 4.123 4.320 -0.018 0.000 0.220 1212 A C 2.122 179.673 177.584 -0.055 0.000 1.160 1212 A CA 1.684 53.705 52.037 -0.028 0.000 0.653 1212 A CB -0.386 18.588 19.000 -0.043 0.000 0.801 1212 A HN 0.494 nan 8.150 nan 0.000 0.455 1213 R N 0.093 120.467 120.500 -0.211 0.000 2.100 1213 R HA -0.082 4.247 4.340 -0.018 0.000 0.220 1213 R C 2.020 178.030 176.300 -0.485 0.000 1.091 1213 R CA 1.214 56.935 56.100 -0.633 0.000 0.986 1213 R CB -0.180 29.686 30.300 -0.723 0.000 0.888 1213 R HN 0.780 nan 8.270 nan 0.000 0.444 1214 E N 0.150 120.195 120.200 -0.259 0.000 2.274 1214 E HA -0.168 4.171 4.350 -0.018 0.000 0.194 1214 E C 0.909 177.449 176.600 -0.100 0.000 0.996 1214 E CA 0.744 57.042 56.400 -0.171 0.000 0.840 1214 E CB -0.021 29.611 29.700 -0.112 0.000 0.772 1214 E HN 0.294 nan 8.360 nan 0.000 0.491 1215 R N 1.060 121.520 120.500 -0.067 0.000 2.480 1215 R HA 0.099 4.428 4.340 -0.018 0.000 0.277 1215 R C 0.054 176.388 176.300 0.056 0.000 1.008 1215 R CA -0.089 56.008 56.100 -0.005 0.000 1.090 1215 R CB -0.362 29.941 30.300 0.004 0.000 1.234 1215 R HN 0.038 nan 8.270 nan 0.000 0.549 1216 N N 0.930 119.663 118.700 0.056 0.000 2.696 1216 N HA -0.172 4.557 4.740 -0.018 0.000 0.254 1216 N C -0.990 174.765 175.510 0.408 0.000 0.988 1216 N CA 0.458 53.678 53.050 0.284 0.000 0.775 1216 N CB -0.491 38.164 38.487 0.279 0.000 0.933 1216 N HN 0.027 nan 8.380 nan 0.000 0.539 1217 V N 0.248 120.332 119.914 0.283 0.000 2.267 1217 V HA 0.666 4.774 4.120 -0.018 0.000 0.254 1217 V C 1.272 177.425 176.094 0.099 0.000 1.144 1217 V CA 0.254 62.634 62.300 0.133 0.000 0.992 1217 V CB 0.590 32.448 31.823 0.059 0.000 1.199 1217 V HN 0.468 nan 8.190 nan 0.000 0.493 1218 G N 2.718 111.365 108.800 -0.255 0.000 2.788 1218 G HA2 0.706 4.655 3.960 -0.018 0.000 0.293 1218 G HA3 0.706 4.655 3.960 -0.018 0.000 0.293 1218 G C -2.151 172.269 174.900 -0.799 0.000 1.392 1218 G CA -0.663 44.130 45.100 -0.511 0.000 0.810 1218 G HN 0.346 nan 8.290 nan 0.000 0.508 1219 W N -0.750 120.174 121.300 -0.627 0.000 2.799 1219 W HA 0.724 5.374 4.660 -0.018 0.000 0.349 1219 W C 0.194 176.628 176.519 -0.142 0.000 1.100 1219 W CA -1.685 55.472 57.345 -0.312 0.000 1.174 1219 W CB 1.339 30.776 29.460 -0.038 0.000 1.427 1219 W HN 0.460 nan 8.180 nan 0.000 0.547 1220 R N 2.191 122.826 120.500 0.225 0.000 2.296 1220 R HA 0.369 4.698 4.340 -0.018 0.000 0.327 1220 R C 0.215 176.495 176.300 -0.034 0.000 1.137 1220 R CA -0.014 56.074 56.100 -0.020 0.000 1.020 1220 R CB -0.150 30.082 30.300 -0.113 0.000 1.110 1220 R HN 0.704 nan 8.270 nan 0.000 0.499 1221 L N 1.897 123.129 121.223 0.015 0.000 2.638 1221 L HA 0.255 4.584 4.340 -0.018 0.000 0.232 1221 L C -0.112 176.917 176.870 0.265 0.000 1.099 1221 L CA 0.124 55.083 54.840 0.198 0.000 0.883 1221 L CB 0.334 42.456 42.059 0.105 0.000 1.136 1221 L HN 0.472 nan 8.230 nan 0.000 0.492 1222 D N -0.362 120.040 120.400 0.003 0.000 2.217 1222 D HA 0.477 5.106 4.640 -0.018 0.000 0.243 1222 D C -1.188 175.058 176.300 -0.091 0.000 1.054 1222 D CA -0.071 54.004 54.000 0.125 0.000 0.838 1222 D CB 2.054 42.916 40.800 0.103 0.000 1.162 1222 D HN -0.166 nan 8.370 nan 0.000 0.472 1223 Y N 0.135 120.545 120.300 0.184 0.000 2.581 1223 Y HA 0.444 4.984 4.550 -0.018 0.000 0.345 1223 Y C -0.698 175.285 175.900 0.138 0.000 1.036 1223 Y CA -1.089 57.074 58.100 0.105 0.000 1.042 1223 Y CB 1.722 40.188 38.460 0.009 0.000 1.289 1223 Y HN 0.227 nan 8.280 nan 0.000 0.471 1224 F N 2.343 122.453 119.950 0.267 0.000 2.403 1224 F HA 0.530 5.047 4.527 -0.017 0.000 0.355 1224 F C -1.130 174.776 175.800 0.176 0.000 1.119 1224 F CA -0.644 57.527 58.000 0.285 0.000 1.007 1224 F CB 0.609 39.724 39.000 0.192 0.000 1.194 1224 F HN 0.246 nan 8.300 nan 0.000 0.443 1225 F N 3.587 123.807 119.950 0.450 0.000 2.450 1225 F HA 0.698 5.215 4.527 -0.016 0.000 0.332 1225 F C -0.072 175.955 175.800 0.379 0.000 1.093 1225 F CA -1.008 57.195 58.000 0.339 0.000 1.003 1225 F CB 1.699 40.891 39.000 0.320 0.000 1.151 1225 F HN 0.159 nan 8.300 nan 0.000 0.474 1226 V N 0.197 120.396 119.914 0.476 0.000 3.001 1226 V HA 0.580 4.689 4.120 -0.018 0.000 0.314 1226 V C -0.689 175.644 176.094 0.398 0.000 1.099 1226 V CA -1.280 61.283 62.300 0.440 0.000 0.989 1226 V CB 1.748 33.872 31.823 0.502 0.000 1.040 1226 V HN 0.763 nan 8.190 nan 0.000 0.434 1227 N N 1.691 120.597 118.700 0.344 0.000 2.479 1227 N HA 0.014 4.743 4.740 -0.018 0.000 0.257 1227 N C 0.842 176.386 175.510 0.055 0.000 1.232 1227 N CA 0.347 53.445 53.050 0.080 0.000 0.920 1227 N CB 0.939 39.430 38.487 0.006 0.000 1.105 1227 N HN 0.997 nan 8.380 nan 0.000 0.444 1228 E N 0.749 120.887 120.200 -0.103 0.000 2.267 1228 E HA -0.247 4.092 4.350 -0.018 0.000 0.197 1228 E C 0.227 176.832 176.600 0.009 0.000 0.998 1228 E CA 1.324 57.694 56.400 -0.050 0.000 0.830 1228 E CB -0.224 29.410 29.700 -0.110 0.000 0.751 1228 E HN 0.683 nan 8.360 nan 0.000 0.491 1229 E N -0.171 120.050 120.200 0.035 0.000 2.418 1229 E HA -0.044 4.295 4.350 -0.018 0.000 0.197 1229 E C 1.003 177.701 176.600 0.164 0.000 1.026 1229 E CA 0.686 57.132 56.400 0.077 0.000 0.862 1229 E CB -0.115 29.631 29.700 0.077 0.000 0.799 1229 E HN 0.377 nan 8.360 nan 0.000 0.518 1230 F N 0.900 120.871 119.950 0.035 0.000 2.720 1230 F HA 0.173 4.690 4.527 -0.016 0.000 0.301 1230 F C 1.578 177.412 175.800 0.057 0.000 1.103 1230 F CA 0.009 58.051 58.000 0.069 0.000 1.291 1230 F CB 0.372 39.438 39.000 0.110 0.000 1.086 1230 F HN -0.163 nan 8.300 nan 0.000 0.592 1231 K N -0.333 120.095 120.400 0.048 0.000 2.211 1231 K HA -0.066 4.243 4.320 -0.018 0.000 0.204 1231 K C 2.017 178.561 176.600 -0.093 0.000 1.047 1231 K CA 1.545 57.823 56.287 -0.016 0.000 0.935 1231 K CB -1.157 31.338 32.500 -0.008 0.000 0.728 1231 K HN 0.277 nan 8.250 nan 0.000 0.452 1232 G N 1.503 110.237 108.800 -0.111 0.000 2.559 1232 G HA2 -0.145 3.804 3.960 -0.018 0.000 0.216 1232 G HA3 -0.145 3.804 3.960 -0.018 0.000 0.216 1232 G C 1.164 175.970 174.900 -0.155 0.000 1.126 1232 G CA 0.111 45.152 45.100 -0.098 0.000 0.778 1232 G HN 0.162 nan 8.290 nan 0.000 0.543 1233 K N 0.297 120.496 120.400 -0.334 0.000 2.374 1233 K HA 0.155 4.463 4.320 -0.018 0.000 0.196 1233 K C 0.801 177.241 176.600 -0.266 0.000 1.023 1233 K CA -0.139 55.908 56.287 -0.399 0.000 1.103 1233 K CB 0.395 32.389 32.500 -0.844 0.000 0.848 1233 K HN 0.318 nan 8.250 nan 0.000 0.528 1234 V N 0.242 120.070 119.914 -0.143 0.000 2.439 1234 V HA 0.334 4.443 4.120 -0.018 0.000 0.282 1234 V C 0.609 176.784 176.094 0.135 0.000 1.039 1234 V CA -0.441 61.876 62.300 0.028 0.000 0.913 1234 V CB 1.555 33.449 31.823 0.117 0.000 0.983 1234 V HN -0.096 nan 8.190 nan 0.000 0.460 1235 K N 4.415 124.855 120.400 0.067 0.000 2.287 1235 K HA 0.392 4.701 4.320 -0.018 0.000 0.199 1235 K C 0.754 177.193 176.600 -0.269 0.000 1.061 1235 K CA 0.531 56.783 56.287 -0.059 0.000 0.976 1235 K CB 0.332 32.787 32.500 -0.075 0.000 0.898 1235 K HN 0.722 nan 8.250 nan 0.000 0.492 1236 R N -0.164 120.284 120.500 -0.086 0.000 2.739 1236 R HA 0.327 4.655 4.340 -0.018 0.000 0.271 1236 R C -1.431 175.082 176.300 0.355 0.000 1.010 1236 R CA -0.283 55.744 56.100 -0.122 0.000 0.897 1236 R CB 2.272 32.477 30.300 -0.159 0.000 1.236 1236 R HN -0.013 nan 8.270 nan 0.000 0.466 1237 S N 2.262 118.285 115.700 0.538 0.000 2.720 1237 S HA 0.624 5.083 4.470 -0.018 0.000 0.278 1237 S C -1.847 173.193 174.600 0.732 0.000 1.172 1237 S CA -0.683 57.861 58.200 0.573 0.000 1.019 1237 S CB 0.497 63.984 63.200 0.478 0.000 1.049 1237 S HN 0.535 nan 8.310 nan 0.000 0.483 1238 W N 4.431 125.917 121.300 0.309 0.000 3.075 1238 W HA 0.802 5.452 4.660 -0.017 0.000 0.334 1238 W C -2.105 174.541 176.519 0.211 0.000 1.243 1238 W CA -1.227 56.316 57.345 0.331 0.000 1.170 1238 W CB 0.601 30.174 29.460 0.188 0.000 1.452 1238 W HN 0.445 nan 8.180 nan 0.000 0.572 1239 I N 2.792 123.482 120.570 0.201 0.000 2.336 1239 I HA 0.192 4.351 4.170 -0.018 0.000 0.292 1239 I C -0.313 175.855 176.117 0.084 0.000 0.991 1239 I CA -1.084 60.192 61.300 -0.040 0.000 1.227 1239 I CB 1.434 39.378 38.000 -0.093 0.000 1.366 1239 I HN 0.323 nan 8.210 nan 0.000 0.466 1240 L N 5.777 126.972 121.223 -0.047 0.000 2.583 1240 L HA 0.156 4.485 4.340 -0.018 0.000 0.239 1240 L C 1.582 178.469 176.870 0.028 0.000 1.347 1240 L CA 0.583 55.454 54.840 0.052 0.000 1.246 1240 L CB -0.276 41.762 42.059 -0.034 0.000 1.496 1240 L HN 0.602 nan 8.230 nan 0.000 0.413 1241 S N -0.124 115.642 115.700 0.111 0.000 2.440 1241 S HA -0.158 4.301 4.470 -0.018 0.000 0.238 1241 S C 1.287 175.908 174.600 0.035 0.000 1.010 1241 S CA 1.275 59.561 58.200 0.144 0.000 0.972 1241 S CB -0.065 63.243 63.200 0.181 0.000 0.774 1241 S HN 0.607 nan 8.310 nan 0.000 0.501 1242 D N 0.620 121.032 120.400 0.020 0.000 2.348 1242 D HA 0.079 4.708 4.640 -0.018 0.000 0.211 1242 D C 0.125 176.398 176.300 -0.046 0.000 0.998 1242 D CA 0.197 54.190 54.000 -0.012 0.000 0.873 1242 D CB 0.039 40.855 40.800 0.027 0.000 0.925 1242 D HN 0.162 nan 8.370 nan 0.000 0.524 1243 V N 3.089 122.937 119.914 -0.110 0.000 2.427 1243 V HA 0.080 4.189 4.120 -0.018 0.000 0.268 1243 V C 0.611 176.607 176.094 -0.162 0.000 1.046 1243 V CA -0.103 62.052 62.300 -0.242 0.000 0.970 1243 V CB 0.719 32.162 31.823 -0.632 0.000 1.001 1243 V HN -0.001 nan 8.190 nan 0.000 0.476 1244 M N 3.051 122.631 119.600 -0.035 0.000 2.513 1244 M HA 0.683 5.152 4.480 -0.018 0.000 0.291 1244 M C 1.243 177.693 176.300 0.250 0.000 1.190 1244 M CA 0.141 55.493 55.300 0.088 0.000 0.960 1244 M CB 0.947 33.580 32.600 0.056 0.000 1.517 1244 M HN 0.783 nan 8.290 nan 0.000 0.499 1245 G N -0.121 108.837 108.800 0.263 0.000 2.797 1245 G HA2 -0.141 3.808 3.960 -0.018 0.000 0.195 1245 G HA3 -0.141 3.808 3.960 -0.018 0.000 0.195 1245 G C 0.146 175.192 174.900 0.243 0.000 1.026 1245 G CA 0.262 45.518 45.100 0.259 0.000 0.759 1245 G HN 0.836 nan 8.290 nan 0.000 0.475 1246 S N -0.039 115.872 115.700 0.352 0.000 2.740 1246 S HA 0.533 4.992 4.470 -0.018 0.000 0.300 1246 S C 0.748 175.530 174.600 0.303 0.000 1.147 1246 S CA 0.740 59.137 58.200 0.328 0.000 0.871 1246 S CB 1.558 64.888 63.200 0.215 0.000 1.173 1246 S HN 0.320 nan 8.310 nan 0.000 0.510 1247 D N -0.062 120.389 120.400 0.085 0.000 2.317 1247 D HA 0.010 4.639 4.640 -0.018 0.000 0.211 1247 D C 0.393 176.751 176.300 0.097 0.000 0.966 1247 D CA 1.019 54.827 54.000 -0.320 0.000 0.876 1247 D CB -0.444 39.879 40.800 -0.794 0.000 0.927 1247 D HN 0.513 nan 8.370 nan 0.000 0.519 1248 H N -0.276 118.999 119.070 0.342 0.000 2.483 1248 H HA 0.419 4.965 4.556 -0.018 0.000 0.338 1248 H C 0.289 175.917 175.328 0.500 0.000 1.152 1248 H CA -0.817 55.471 56.048 0.399 0.000 1.264 1248 H CB 1.855 31.807 29.762 0.317 0.000 1.510 1248 H HN 0.221 nan 8.280 nan 0.000 0.530 1249 C N 1.445 121.025 119.300 0.467 0.000 2.486 1249 C HA 0.605 5.054 4.460 -0.018 0.000 0.348 1249 C C -2.581 172.291 174.990 -0.196 0.000 1.203 1249 C CA -2.492 56.608 59.018 0.136 0.000 1.911 1249 C CB 1.754 29.630 27.740 0.227 0.000 2.340 1249 C HN 0.464 nan 8.230 nan 0.000 0.511 1250 P HA 0.431 nan 4.420 nan 0.000 0.272 1250 P C -0.468 176.681 177.300 -0.252 0.000 1.230 1250 P CA -0.082 62.675 63.100 -0.573 0.000 0.788 1250 P CB 0.369 31.597 31.700 -0.787 0.000 0.949 1251 I N -2.071 118.417 120.570 -0.137 0.000 2.957 1251 I HA 0.929 5.087 4.170 -0.018 0.000 0.310 1251 I C -0.147 175.840 176.117 -0.216 0.000 1.063 1251 I CA -1.133 60.061 61.300 -0.176 0.000 1.033 1251 I CB 2.414 40.406 38.000 -0.013 0.000 1.230 1251 I HN 0.325 nan 8.210 nan 0.000 0.447 1252 G N 2.626 111.037 108.800 -0.649 0.000 2.612 1252 G HA2 0.694 4.643 3.960 -0.018 0.000 0.298 1252 G HA3 0.694 4.643 3.960 -0.018 0.000 0.298 1252 G C -2.108 172.294 174.900 -0.831 0.000 1.336 1252 G CA -0.649 43.839 45.100 -1.019 0.000 0.953 1252 G HN 0.615 nan 8.290 nan 0.000 0.482 1253 L N 0.233 121.061 121.223 -0.659 0.000 2.431 1253 L HA 0.693 5.022 4.340 -0.018 0.000 0.266 1253 L C -0.742 176.107 176.870 -0.035 0.000 0.978 1253 L CA -0.648 53.904 54.840 -0.481 0.000 0.822 1253 L CB 2.191 43.448 42.059 -1.336 0.000 1.310 1253 L HN 0.768 nan 8.230 nan 0.000 0.409 1254 E N 5.569 125.845 120.200 0.127 0.000 2.248 1254 E HA 0.662 5.001 4.350 -0.018 0.000 0.267 1254 E C -1.071 175.556 176.600 0.044 0.000 0.877 1254 E CA -0.844 55.612 56.400 0.094 0.000 0.759 1254 E CB 2.600 32.370 29.700 0.116 0.000 1.182 1254 E HN 0.621 nan 8.360 nan 0.000 0.418 1255 I N -1.454 119.141 120.570 0.042 0.000 2.740 1255 I HA 0.540 4.699 4.170 -0.018 0.000 0.303 1255 I C 0.171 176.309 176.117 0.036 0.000 1.044 1255 I CA -1.179 60.138 61.300 0.027 0.000 1.064 1255 I CB 1.913 39.955 38.000 0.071 0.000 1.249 1255 I HN 0.920 nan 8.210 nan 0.000 0.433 1256 E N 0.000 120.195 120.200 -0.008 0.000 2.725 1256 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 1256 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1256 E CB 0.000 29.726 29.700 0.043 0.000 0.812 1256 E HN 0.000 nan 8.360 nan 0.000 0.440