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 1vgf_1_B DATA FIRST_RESID 1005 DATA SEQUENCE NVFQPVDQLP EDLIPSSIQV LKFSGKYLKL EQDKAYFDWP GFKTAIDNYT DATA SEQUENCE GEDLSFDKYD QSTINQQSQE VGAMVDKIAK FLHDAFAAVV DLSKLAAIIL DATA SEQUENCE NTFTNLEEES SSGFLQFNTN NVKKNSSWEY RVLFSVPFGD NAPSYFYSLV DATA SEQUENCE TTILITADIE EKTGWWGLTS STKKNFAVQI DALELVVKKG FKAP 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 1005 N HA 0.000 nan 4.740 nan 0.000 0.220 1005 N C 0.000 175.616 175.510 0.176 0.000 1.280 1005 N CA 0.000 53.143 53.050 0.155 0.000 0.885 1005 N CB 0.000 38.549 38.487 0.103 0.000 1.341 1006 V N 0.396 120.393 119.914 0.139 0.000 2.427 1006 V HA 0.176 4.296 4.120 -0.000 0.000 0.248 1006 V C 0.486 176.555 176.094 -0.041 0.000 1.051 1006 V CA 1.339 63.672 62.300 0.054 0.000 1.048 1006 V CB -0.559 31.309 31.823 0.075 0.000 0.666 1006 V HN 0.142 nan 8.190 nan 0.000 0.456 1007 F N -0.535 119.430 119.950 0.026 0.000 2.492 1007 F HA 0.476 5.003 4.527 -0.001 0.000 0.327 1007 F C 0.335 176.073 175.800 -0.104 0.000 1.079 1007 F CA -0.711 57.245 58.000 -0.073 0.000 0.967 1007 F CB 1.444 40.330 39.000 -0.189 0.000 1.169 1007 F HN -0.125 nan 8.300 nan 0.000 0.472 1008 Q N 5.764 125.435 119.800 -0.214 0.000 2.323 1008 Q HA 0.245 4.584 4.340 -0.000 0.000 0.257 1008 Q C -2.532 173.339 176.000 -0.215 0.000 1.022 1008 Q CA -1.941 53.511 55.803 -0.586 0.000 0.919 1008 Q CB 1.015 28.929 28.738 -1.373 0.000 1.220 1008 Q HN 0.177 nan 8.270 nan 0.000 0.427 1009 P HA 0.113 nan 4.420 nan 0.000 0.287 1009 P C -1.060 176.216 177.300 -0.041 0.000 1.281 1009 P CA -0.227 62.845 63.100 -0.047 0.000 0.781 1009 P CB 1.241 32.930 31.700 -0.018 0.000 0.903 1010 V N 4.409 124.322 119.914 -0.001 0.000 2.407 1010 V HA 0.350 4.469 4.120 -0.000 0.000 0.291 1010 V C -0.116 175.935 176.094 -0.073 0.000 1.018 1010 V CA -0.313 62.019 62.300 0.053 0.000 0.842 1010 V CB 1.663 33.639 31.823 0.255 0.000 0.996 1010 V HN 0.495 nan 8.190 nan 0.000 0.426 1011 D N 3.201 123.537 120.400 -0.107 0.000 2.450 1011 D HA 0.635 5.274 4.640 -0.000 0.000 0.238 1011 D C -0.313 175.876 176.300 -0.185 0.000 1.020 1011 D CA -0.486 53.390 54.000 -0.207 0.000 1.010 1011 D CB 2.083 42.786 40.800 -0.162 0.000 1.342 1011 D HN 0.322 nan 8.370 nan 0.000 0.530 1012 Q N 0.920 120.588 119.800 -0.220 0.000 3.214 1012 Q HA 0.301 4.641 4.340 -0.000 0.000 0.277 1012 Q C -1.168 174.749 176.000 -0.138 0.000 0.737 1012 Q CA -0.021 55.697 55.803 -0.141 0.000 0.971 1012 Q CB 0.728 29.389 28.738 -0.128 0.000 1.528 1012 Q HN 0.393 nan 8.270 nan 0.000 0.375 1013 L N 1.368 122.499 121.223 -0.154 0.000 2.341 1013 L HA 0.690 5.030 4.340 -0.000 0.000 0.267 1013 L C -1.986 174.808 176.870 -0.126 0.000 1.009 1013 L CA -1.895 52.844 54.840 -0.168 0.000 0.819 1013 L CB 1.770 43.653 42.059 -0.294 0.000 1.323 1013 L HN 0.019 nan 8.230 nan 0.000 0.425 1014 P HA 0.106 nan 4.420 nan 0.000 0.279 1014 P C 0.156 177.402 177.300 -0.090 0.000 1.239 1014 P CA -0.338 62.718 63.100 -0.074 0.000 0.789 1014 P CB 1.626 33.296 31.700 -0.049 0.000 0.933 1015 E N 2.266 122.425 120.200 -0.068 0.000 2.217 1015 E HA -0.299 4.051 4.350 -0.000 0.000 0.219 1015 E C 1.272 177.829 176.600 -0.072 0.000 1.070 1015 E CA 2.400 58.762 56.400 -0.064 0.000 0.889 1015 E CB -0.523 29.151 29.700 -0.043 0.000 0.768 1015 E HN 0.616 nan 8.360 nan 0.000 0.465 1016 D N -0.665 119.697 120.400 -0.064 0.000 2.392 1016 D HA -0.156 4.483 4.640 -0.000 0.000 0.228 1016 D C 1.496 177.747 176.300 -0.081 0.000 1.003 1016 D CA 0.590 54.556 54.000 -0.058 0.000 0.917 1016 D CB -0.093 40.683 40.800 -0.039 0.000 0.890 1016 D HN 0.395 nan 8.370 nan 0.000 0.532 1017 L N -0.250 120.886 121.223 -0.146 0.000 2.731 1017 L HA 0.136 4.476 4.340 -0.000 0.000 0.240 1017 L C 2.108 178.771 176.870 -0.345 0.000 1.120 1017 L CA -0.327 54.353 54.840 -0.266 0.000 0.913 1017 L CB 0.338 42.148 42.059 -0.415 0.000 1.213 1017 L HN -0.118 nan 8.230 nan 0.000 0.515 1018 I N 1.078 121.518 120.570 -0.218 0.000 2.179 1018 I HA -0.140 4.029 4.170 -0.000 0.000 0.242 1018 I C -0.096 175.963 176.117 -0.098 0.000 1.088 1018 I CA 1.624 62.820 61.300 -0.174 0.000 1.357 1018 I CB -2.097 35.837 38.000 -0.110 0.000 1.051 1018 I HN 0.139 nan 8.210 nan 0.000 0.409 1019 P HA -0.112 nan 4.420 nan 0.000 0.215 1019 P C 2.009 179.344 177.300 0.059 0.000 1.157 1019 P CA 1.659 64.760 63.100 0.001 0.000 0.874 1019 P CB 0.011 31.712 31.700 0.002 0.000 0.790 1020 S N -0.397 115.358 115.700 0.090 0.000 2.382 1020 S HA -0.139 4.330 4.470 -0.000 0.000 0.228 1020 S C 2.077 176.901 174.600 0.373 0.000 1.027 1020 S CA 1.673 60.051 58.200 0.297 0.000 0.991 1020 S CB -1.075 62.399 63.200 0.458 0.000 0.823 1020 S HN 0.334 nan 8.310 nan 0.000 0.469 1021 S N 1.757 117.521 115.700 0.105 0.000 2.402 1021 S HA 0.032 4.502 4.470 -0.000 0.000 0.229 1021 S C 1.743 176.420 174.600 0.129 0.000 1.021 1021 S CA 0.520 58.788 58.200 0.113 0.000 0.974 1021 S CB -0.478 62.630 63.200 -0.153 0.000 0.800 1021 S HN 0.332 nan 8.310 nan 0.000 0.484 1022 I N 1.751 122.375 120.570 0.090 0.000 2.315 1022 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 1022 I C 2.764 178.973 176.117 0.154 0.000 1.117 1022 I CA 1.101 62.456 61.300 0.091 0.000 1.404 1022 I CB -1.280 36.753 38.000 0.056 0.000 1.071 1022 I HN 0.363 nan 8.210 nan 0.000 0.419 1023 Q N 0.448 120.373 119.800 0.207 0.000 2.124 1023 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 1023 Q C 2.504 178.769 176.000 0.442 0.000 0.977 1023 Q CA 1.145 57.104 55.803 0.259 0.000 0.850 1023 Q CB -0.498 28.373 28.738 0.222 0.000 0.901 1023 Q HN 0.366 nan 8.270 nan 0.000 0.429 1024 V N 1.226 121.413 119.914 0.455 0.000 2.358 1024 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 1024 V C 2.388 178.639 176.094 0.262 0.000 1.047 1024 V CA 1.233 63.779 62.300 0.411 0.000 1.035 1024 V CB -0.622 31.341 31.823 0.234 0.000 0.658 1024 V HN 0.311 nan 8.190 nan 0.000 0.452 1025 L N 0.054 121.370 121.223 0.156 0.000 2.079 1025 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 1025 L C 2.600 179.554 176.870 0.140 0.000 1.081 1025 L CA 2.224 57.110 54.840 0.076 0.000 0.752 1025 L CB -0.293 41.811 42.059 0.076 0.000 0.896 1025 L HN 0.375 nan 8.230 nan 0.000 0.433 1026 K N -0.654 119.864 120.400 0.196 0.000 2.031 1026 K HA -0.251 4.068 4.320 -0.000 0.000 0.205 1026 K C 2.135 178.908 176.600 0.287 0.000 1.049 1026 K CA 1.515 57.921 56.287 0.199 0.000 0.939 1026 K CB -0.342 32.258 32.500 0.168 0.000 0.717 1026 K HN 0.192 nan 8.250 nan 0.000 0.438 1027 F N 1.671 121.755 119.950 0.224 0.000 2.126 1027 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 1027 F C 1.871 177.939 175.800 0.446 0.000 1.096 1027 F CA 1.646 59.850 58.000 0.340 0.000 1.255 1027 F CB -0.550 38.720 39.000 0.449 0.000 0.997 1027 F HN -0.007 nan 8.300 nan 0.000 0.479 1028 S N 0.094 115.861 115.700 0.112 0.000 2.428 1028 S HA 0.006 4.476 4.470 -0.000 0.000 0.230 1028 S C 2.325 177.036 174.600 0.184 0.000 1.014 1028 S CA 0.747 58.870 58.200 -0.128 0.000 0.957 1028 S CB -0.939 61.904 63.200 -0.596 0.000 0.784 1028 S HN 0.584 nan 8.310 nan 0.000 0.499 1029 G N 2.788 111.697 108.800 0.181 0.000 2.418 1029 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 1029 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 1029 G C 1.051 175.998 174.900 0.079 0.000 1.158 1029 G CA 0.599 45.814 45.100 0.191 0.000 0.771 1029 G HN 0.649 nan 8.290 nan 0.000 0.545 1030 K N -0.561 119.799 120.400 -0.067 0.000 2.878 1030 K HA 0.137 4.457 4.320 -0.000 0.000 0.242 1030 K C -0.271 175.894 176.600 -0.724 0.000 0.985 1030 K CA 0.115 56.210 56.287 -0.320 0.000 1.168 1030 K CB -0.269 32.030 32.500 -0.335 0.000 0.993 1030 K HN 0.384 nan 8.250 nan 0.000 0.476 1031 Y N 0.301 120.609 120.300 0.014 0.000 2.768 1031 Y HA 0.259 4.809 4.550 -0.000 0.000 0.249 1031 Y C -0.624 175.124 175.900 -0.252 0.000 1.146 1031 Y CA -1.115 56.888 58.100 -0.161 0.000 1.171 1031 Y CB 0.814 39.088 38.460 -0.310 0.000 1.249 1031 Y HN 0.118 nan 8.280 nan 0.000 0.567 1032 L N 1.833 123.070 121.223 0.023 0.000 2.264 1032 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 1032 L C -0.002 176.865 176.870 -0.005 0.000 1.044 1032 L CA -0.517 54.349 54.840 0.044 0.000 0.807 1032 L CB 0.820 42.919 42.059 0.066 0.000 1.192 1032 L HN 0.032 nan 8.230 nan 0.000 0.425 1033 K N 5.455 125.858 120.400 0.005 0.000 2.267 1033 K HA 0.352 4.671 4.320 -0.000 0.000 0.282 1033 K C -1.295 175.325 176.600 0.033 0.000 1.078 1033 K CA -0.691 55.608 56.287 0.020 0.000 0.903 1033 K CB 0.723 33.244 32.500 0.035 0.000 1.111 1033 K HN 0.594 nan 8.250 nan 0.000 0.475 1034 L N 4.334 125.563 121.223 0.011 0.000 2.265 1034 L HA 0.416 4.755 4.340 -0.000 0.000 0.289 1034 L C -1.056 175.821 176.870 0.012 0.000 1.033 1034 L CA 0.298 55.138 54.840 0.000 0.000 0.814 1034 L CB 1.025 43.074 42.059 -0.017 0.000 1.203 1034 L HN 0.805 nan 8.230 nan 0.000 0.423 1035 E N 3.119 123.334 120.200 0.025 0.000 2.372 1035 E HA 0.303 4.652 4.350 -0.000 0.000 0.279 1035 E C -0.960 175.656 176.600 0.027 0.000 0.946 1035 E CA -0.449 55.967 56.400 0.027 0.000 0.769 1035 E CB 1.325 31.049 29.700 0.040 0.000 1.230 1035 E HN 0.598 nan 8.360 nan 0.000 0.442 1036 Q N 2.117 121.927 119.800 0.017 0.000 2.453 1036 Q HA -0.277 4.063 4.340 -0.000 0.000 0.294 1036 Q C -0.477 175.525 176.000 0.004 0.000 1.295 1036 Q CA 1.056 56.867 55.803 0.013 0.000 0.853 1036 Q CB -1.175 27.576 28.738 0.022 0.000 1.193 1036 Q HN 0.884 nan 8.270 nan 0.000 0.461 1037 D N -1.509 118.888 120.400 -0.006 0.000 3.059 1037 D HA -0.191 4.449 4.640 -0.000 0.000 0.213 1037 D C -0.840 175.433 176.300 -0.045 0.000 1.144 1037 D CA 2.086 56.075 54.000 -0.020 0.000 0.975 1037 D CB -0.013 40.779 40.800 -0.013 0.000 1.125 1037 D HN 0.511 nan 8.370 nan 0.000 0.412 1038 K N -0.141 120.231 120.400 -0.047 0.000 2.292 1038 K HA 0.768 5.087 4.320 -0.000 0.000 0.257 1038 K C -0.645 175.851 176.600 -0.172 0.000 0.940 1038 K CA -0.516 55.695 56.287 -0.127 0.000 0.811 1038 K CB 2.178 34.648 32.500 -0.051 0.000 1.120 1038 K HN 0.063 nan 8.250 nan 0.000 0.428 1039 A N 3.169 125.793 122.820 -0.326 0.000 2.304 1039 A HA 0.686 5.005 4.320 -0.000 0.000 0.323 1039 A C -1.451 175.835 177.584 -0.495 0.000 1.195 1039 A CA -0.444 51.436 52.037 -0.262 0.000 0.826 1039 A CB 0.344 19.246 19.000 -0.163 0.000 1.184 1039 A HN 0.650 nan 8.150 nan 0.000 0.496 1040 Y N -0.281 120.023 120.300 0.007 0.000 2.609 1040 Y HA 0.503 5.052 4.550 -0.001 0.000 0.342 1040 Y C -0.521 175.407 175.900 0.048 0.000 1.058 1040 Y CA -0.972 57.148 58.100 0.034 0.000 1.055 1040 Y CB 1.798 40.284 38.460 0.043 0.000 1.292 1040 Y HN 0.712 nan 8.280 nan 0.000 0.476 1041 F N 2.020 122.002 119.950 0.053 0.000 2.410 1041 F HA 0.232 4.759 4.527 -0.001 0.000 0.348 1041 F C 0.196 175.939 175.800 -0.094 0.000 1.106 1041 F CA -0.483 57.437 58.000 -0.132 0.000 1.163 1041 F CB 0.605 39.395 39.000 -0.351 0.000 1.129 1041 F HN 0.492 nan 8.300 nan 0.000 0.516 1042 D N 5.806 125.750 120.400 -0.759 0.000 2.468 1042 D HA 0.046 4.685 4.640 -0.000 0.000 0.218 1042 D C 0.437 176.381 176.300 -0.593 0.000 1.155 1042 D CA -0.069 53.656 54.000 -0.458 0.000 0.924 1042 D CB 0.055 40.721 40.800 -0.224 0.000 1.029 1042 D HN 0.604 nan 8.370 nan 0.000 0.515 1043 W N 2.974 124.163 121.300 -0.185 0.000 2.355 1043 W HA -0.039 4.621 4.660 -0.000 0.000 0.309 1043 W C -0.645 175.848 176.519 -0.045 0.000 1.206 1043 W CA 0.548 57.894 57.345 0.001 0.000 1.284 1043 W CB -0.959 28.601 29.460 0.166 0.000 1.145 1043 W HN 0.475 nan 8.180 nan 0.000 0.502 1044 P HA -0.178 nan 4.420 nan 0.000 0.214 1044 P C 1.693 178.992 177.300 -0.002 0.000 1.163 1044 P CA 2.673 65.814 63.100 0.068 0.000 0.883 1044 P CB -0.532 31.199 31.700 0.052 0.000 0.788 1045 G N -1.164 107.626 108.800 -0.017 0.000 2.418 1045 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 1045 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 1045 G C 1.409 176.177 174.900 -0.221 0.000 1.158 1045 G CA 0.374 45.452 45.100 -0.037 0.000 0.771 1045 G HN 0.172 nan 8.290 nan 0.000 0.545 1046 F N 1.621 121.250 119.950 -0.534 0.000 2.134 1046 F HA 0.064 4.591 4.527 -0.001 0.000 0.299 1046 F C 2.629 178.203 175.800 -0.377 0.000 1.097 1046 F CA 1.565 59.070 58.000 -0.825 0.000 1.264 1046 F CB -0.226 38.382 39.000 -0.654 0.000 1.001 1046 F HN 0.047 nan 8.300 nan 0.000 0.479 1047 K N -0.444 119.813 120.400 -0.239 0.000 2.009 1047 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 1047 K C 1.994 178.409 176.600 -0.308 0.000 1.049 1047 K CA 2.202 58.306 56.287 -0.304 0.000 0.929 1047 K CB -0.746 31.634 32.500 -0.200 0.000 0.714 1047 K HN 0.239 nan 8.250 nan 0.000 0.440 1048 T N 1.163 115.594 114.554 -0.205 0.000 2.635 1048 T HA -0.222 4.127 4.350 -0.000 0.000 0.267 1048 T C 1.999 176.631 174.700 -0.113 0.000 1.040 1048 T CA 1.590 63.612 62.100 -0.131 0.000 1.156 1048 T CB -0.415 68.414 68.868 -0.065 0.000 0.863 1048 T HN 0.376 nan 8.240 nan 0.000 0.430 1049 A N 1.610 124.334 122.820 -0.160 0.000 1.917 1049 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 1049 A C 2.242 179.854 177.584 0.047 0.000 1.182 1049 A CA 1.356 53.385 52.037 -0.013 0.000 0.633 1049 A CB -0.754 18.176 19.000 -0.116 0.000 0.819 1049 A HN 0.401 nan 8.150 nan 0.000 0.448 1050 I N 0.714 121.169 120.570 -0.192 0.000 2.127 1050 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 1050 I C 1.958 178.076 176.117 0.002 0.000 1.075 1050 I CA 1.738 62.973 61.300 -0.109 0.000 1.334 1050 I CB -1.690 36.125 38.000 -0.308 0.000 1.040 1050 I HN 0.356 nan 8.210 nan 0.000 0.405 1051 D N 0.719 121.069 120.400 -0.084 0.000 2.158 1051 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 1051 D C 1.789 178.106 176.300 0.028 0.000 0.995 1051 D CA 1.366 55.340 54.000 -0.043 0.000 0.846 1051 D CB -0.474 40.271 40.800 -0.092 0.000 0.941 1051 D HN 0.541 nan 8.370 nan 0.000 0.456 1052 N N -0.703 118.027 118.700 0.050 0.000 2.459 1052 N HA -0.121 4.618 4.740 -0.000 0.000 0.181 1052 N C 0.454 176.024 175.510 0.100 0.000 1.046 1052 N CA -0.240 52.851 53.050 0.068 0.000 0.904 1052 N CB -0.013 38.522 38.487 0.080 0.000 0.964 1052 N HN 0.159 nan 8.380 nan 0.000 0.444 1053 Y N 2.231 122.546 120.300 0.025 0.000 2.712 1053 Y HA -0.087 4.463 4.550 -0.001 0.000 0.333 1053 Y C 0.524 176.433 175.900 0.015 0.000 1.225 1053 Y CA -0.017 58.094 58.100 0.019 0.000 1.499 1053 Y CB 0.519 38.989 38.460 0.016 0.000 1.288 1053 Y HN -0.089 nan 8.280 nan 0.000 0.575 1054 T N 3.035 117.125 114.554 -0.773 0.000 3.630 1054 T HA 0.634 4.984 4.350 -0.000 0.000 0.238 1054 T C -0.036 174.253 174.700 -0.685 0.000 1.195 1054 T CA -0.139 61.646 62.100 -0.526 0.000 1.433 1054 T CB -0.302 68.407 68.868 -0.263 0.000 0.940 1054 T HN 0.855 nan 8.240 nan 0.000 0.641 1055 G N 0.591 108.827 108.800 -0.941 0.000 3.105 1055 G HA2 0.624 4.584 3.960 -0.000 0.000 0.277 1055 G HA3 0.624 4.584 3.960 -0.000 0.000 0.277 1055 G C -0.526 174.435 174.900 0.102 0.000 1.375 1055 G CA -1.046 43.855 45.100 -0.332 0.000 0.962 1055 G HN 0.236 nan 8.290 nan 0.000 0.541 1056 E N -0.537 119.766 120.200 0.172 0.000 2.583 1056 E HA 0.207 4.557 4.350 -0.000 0.000 0.213 1056 E C -0.259 176.447 176.600 0.177 0.000 0.989 1056 E CA -0.073 56.418 56.400 0.152 0.000 0.991 1056 E CB 1.213 30.962 29.700 0.081 0.000 1.040 1056 E HN 0.266 nan 8.360 nan 0.000 0.481 1057 D N 0.207 120.761 120.400 0.257 0.000 2.431 1057 D HA 0.194 4.833 4.640 -0.000 0.000 0.213 1057 D C -0.606 175.700 176.300 0.010 0.000 1.130 1057 D CA 0.002 54.104 54.000 0.169 0.000 0.834 1057 D CB 0.792 41.743 40.800 0.252 0.000 0.985 1057 D HN 0.057 nan 8.370 nan 0.000 0.504 1058 L N 0.830 122.056 121.223 0.005 0.000 2.455 1058 L HA 0.530 4.870 4.340 -0.000 0.000 0.264 1058 L C -1.319 175.493 176.870 -0.095 0.000 0.968 1058 L CA -0.417 54.225 54.840 -0.331 0.000 0.827 1058 L CB 2.087 43.595 42.059 -0.918 0.000 1.317 1058 L HN -0.068 nan 8.230 nan 0.000 0.407 1059 S N 2.972 118.610 115.700 -0.103 0.000 2.543 1059 S HA 0.521 4.990 4.470 -0.000 0.000 0.271 1059 S C -0.897 173.736 174.600 0.055 0.000 1.148 1059 S CA -0.639 57.574 58.200 0.020 0.000 0.914 1059 S CB 1.018 64.227 63.200 0.014 0.000 1.096 1059 S HN 0.588 nan 8.310 nan 0.000 0.471 1060 F N 3.494 123.445 119.950 0.002 0.000 2.471 1060 F HA 0.387 4.914 4.527 -0.000 0.000 0.365 1060 F C 0.916 176.755 175.800 0.066 0.000 1.095 1060 F CA -0.440 57.579 58.000 0.031 0.000 1.174 1060 F CB 0.743 39.760 39.000 0.029 0.000 1.105 1060 F HN 0.874 nan 8.300 nan 0.000 0.535 1061 D N 4.214 124.263 120.400 -0.585 0.000 2.290 1061 D HA 0.081 4.721 4.640 -0.000 0.000 0.224 1061 D C -0.094 175.745 176.300 -0.769 0.000 0.967 1061 D CA 0.931 54.650 54.000 -0.470 0.000 0.893 1061 D CB 0.284 41.029 40.800 -0.091 0.000 1.037 1061 D HN 0.581 nan 8.370 nan 0.000 0.477 1062 K N -1.877 118.052 120.400 -0.785 0.000 2.615 1062 K HA 0.297 4.617 4.320 -0.000 0.000 0.291 1062 K C -2.146 174.546 176.600 0.153 0.000 1.017 1062 K CA -0.833 55.233 56.287 -0.368 0.000 0.882 1062 K CB 1.515 33.995 32.500 -0.034 0.000 1.522 1062 K HN -0.056 nan 8.250 nan 0.000 0.412 1063 Y N 1.213 121.675 120.300 0.269 0.000 2.441 1063 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 1063 Y C -1.987 174.040 175.900 0.212 0.000 1.061 1063 Y CA -0.533 57.778 58.100 0.351 0.000 1.032 1063 Y CB 1.976 40.686 38.460 0.416 0.000 1.266 1063 Y HN 0.680 nan 8.280 nan 0.000 0.441 1064 D N 3.799 123.911 120.400 -0.480 0.000 2.819 1064 D HA 0.397 5.037 4.640 -0.000 0.000 0.232 1064 D C -1.584 174.501 176.300 -0.358 0.000 1.160 1064 D CA -0.555 53.245 54.000 -0.333 0.000 0.858 1064 D CB 2.137 42.775 40.800 -0.271 0.000 1.610 1064 D HN 0.568 nan 8.370 nan 0.000 0.481 1065 Q N 0.917 120.639 119.800 -0.131 0.000 2.379 1065 Q HA 0.705 5.045 4.340 -0.000 0.000 0.278 1065 Q C -1.835 174.078 176.000 -0.145 0.000 1.068 1065 Q CA -0.724 54.979 55.803 -0.166 0.000 0.816 1065 Q CB 2.054 30.668 28.738 -0.208 0.000 1.387 1065 Q HN 0.361 nan 8.270 nan 0.000 0.413 1066 S N 1.575 117.033 115.700 -0.404 0.000 2.614 1066 S HA 0.585 5.054 4.470 -0.000 0.000 0.275 1066 S C -1.645 172.778 174.600 -0.296 0.000 1.161 1066 S CA -0.310 57.630 58.200 -0.434 0.000 0.969 1066 S CB 1.867 64.503 63.200 -0.939 0.000 1.059 1066 S HN 0.575 nan 8.310 nan 0.000 0.482 1067 T N 5.371 119.829 114.554 -0.160 0.000 2.815 1067 T HA 0.558 4.908 4.350 -0.000 0.000 0.289 1067 T C -0.715 173.944 174.700 -0.068 0.000 1.000 1067 T CA -0.296 61.748 62.100 -0.094 0.000 0.958 1067 T CB 0.435 69.274 68.868 -0.048 0.000 0.944 1067 T HN 0.474 nan 8.240 nan 0.000 0.442 1068 I N 3.000 123.536 120.570 -0.057 0.000 2.525 1068 I HA 0.342 4.512 4.170 -0.000 0.000 0.301 1068 I C 0.714 176.830 176.117 -0.001 0.000 0.992 1068 I CA -0.677 60.605 61.300 -0.029 0.000 1.162 1068 I CB 1.281 39.263 38.000 -0.029 0.000 1.332 1068 I HN 0.545 nan 8.210 nan 0.000 0.458 1069 N N 2.931 121.634 118.700 0.005 0.000 2.503 1069 N HA 0.101 4.841 4.740 -0.000 0.000 0.267 1069 N C -0.524 175.003 175.510 0.029 0.000 1.214 1069 N CA -0.591 52.468 53.050 0.015 0.000 0.959 1069 N CB 0.613 39.105 38.487 0.009 0.000 1.142 1069 N HN 0.541 nan 8.380 nan 0.000 0.455 1070 Q N 1.979 121.798 119.800 0.032 0.000 2.275 1070 Q HA -0.122 4.218 4.340 -0.000 0.000 0.293 1070 Q C -0.696 175.320 176.000 0.026 0.000 1.129 1070 Q CA 0.831 56.657 55.803 0.039 0.000 0.971 1070 Q CB 0.212 28.962 28.738 0.020 0.000 1.098 1070 Q HN 0.486 nan 8.270 nan 0.000 0.386 1071 Q N 0.495 120.320 119.800 0.043 0.000 2.285 1071 Q HA 0.393 4.732 4.340 -0.000 0.000 0.269 1071 Q C -0.955 175.067 176.000 0.036 0.000 1.030 1071 Q CA -0.704 55.117 55.803 0.030 0.000 0.788 1071 Q CB 1.687 30.445 28.738 0.033 0.000 1.266 1071 Q HN 0.348 nan 8.270 nan 0.000 0.438 1072 S N 2.989 118.690 115.700 0.001 0.000 2.571 1072 S HA 0.085 4.554 4.470 -0.000 0.000 0.297 1072 S C -0.586 174.031 174.600 0.030 0.000 1.234 1072 S CA 0.474 58.665 58.200 -0.015 0.000 1.120 1072 S CB -0.088 63.092 63.200 -0.034 0.000 0.923 1072 S HN 0.703 nan 8.310 nan 0.000 0.504 1073 Q N 2.944 122.791 119.800 0.079 0.000 2.814 1073 Q HA 0.530 4.870 4.340 -0.000 0.000 0.322 1073 Q C -1.427 174.681 176.000 0.181 0.000 0.861 1073 Q CA -1.236 54.635 55.803 0.115 0.000 0.773 1073 Q CB 0.724 29.533 28.738 0.118 0.000 1.423 1073 Q HN 0.551 nan 8.270 nan 0.000 0.495 1074 E N -0.053 120.231 120.200 0.140 0.000 2.250 1074 E HA 0.243 4.592 4.350 -0.000 0.000 0.269 1074 E C 0.578 177.253 176.600 0.126 0.000 1.018 1074 E CA -0.497 55.990 56.400 0.146 0.000 0.873 1074 E CB 1.937 31.686 29.700 0.080 0.000 1.134 1074 E HN 0.401 nan 8.360 nan 0.000 0.403 1075 V N 2.048 122.030 119.914 0.114 0.000 2.287 1075 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 1075 V C 1.981 178.051 176.094 -0.041 0.000 1.053 1075 V CA 2.512 64.788 62.300 -0.040 0.000 1.027 1075 V CB -0.754 31.080 31.823 0.017 0.000 0.646 1075 V HN 0.974 nan 8.190 nan 0.000 0.447 1076 G N -0.729 108.078 108.800 0.012 0.000 2.422 1076 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 1076 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 1076 G C 1.740 176.646 174.900 0.010 0.000 1.146 1076 G CA 1.029 46.138 45.100 0.014 0.000 0.769 1076 G HN 0.623 nan 8.290 nan 0.000 0.547 1077 A N 0.383 123.213 122.820 0.016 0.000 1.898 1077 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 1077 A C 2.319 179.906 177.584 0.004 0.000 1.181 1077 A CA 1.730 53.778 52.037 0.018 0.000 0.620 1077 A CB -0.355 18.663 19.000 0.030 0.000 0.819 1077 A HN 0.398 nan 8.150 nan 0.000 0.442 1078 M N -0.180 119.406 119.600 -0.023 0.000 2.175 1078 M HA -0.106 4.373 4.480 -0.000 0.000 0.264 1078 M C 1.764 178.025 176.300 -0.065 0.000 1.063 1078 M CA 1.696 56.957 55.300 -0.065 0.000 1.119 1078 M CB -0.143 32.350 32.600 -0.178 0.000 1.377 1078 M HN 0.203 nan 8.290 nan 0.000 0.415 1079 V N 0.814 120.693 119.914 -0.058 0.000 2.515 1079 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 1079 V C 1.705 177.815 176.094 0.026 0.000 1.058 1079 V CA 1.829 64.123 62.300 -0.009 0.000 1.064 1079 V CB -0.961 30.871 31.823 0.015 0.000 0.675 1079 V HN 0.460 nan 8.190 nan 0.000 0.461 1080 D N 0.168 120.582 120.400 0.024 0.000 2.117 1080 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 1080 D C 2.225 178.557 176.300 0.053 0.000 0.982 1080 D CA 0.948 54.972 54.000 0.041 0.000 0.828 1080 D CB -0.255 40.564 40.800 0.032 0.000 0.967 1080 D HN 0.354 nan 8.370 nan 0.000 0.464 1081 K N 0.493 120.916 120.400 0.039 0.000 2.152 1081 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 1081 K C 2.268 178.918 176.600 0.083 0.000 1.048 1081 K CA 0.546 56.862 56.287 0.048 0.000 0.933 1081 K CB -0.126 32.386 32.500 0.021 0.000 0.721 1081 K HN 0.299 nan 8.250 nan 0.000 0.447 1082 I N 0.742 121.356 120.570 0.074 0.000 2.353 1082 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 1082 I C 2.489 178.714 176.117 0.180 0.000 1.119 1082 I CA 0.717 62.090 61.300 0.123 0.000 1.417 1082 I CB -0.308 37.745 38.000 0.089 0.000 1.078 1082 I HN 0.055 nan 8.210 nan 0.000 0.421 1083 A N 0.839 123.734 122.820 0.125 0.000 1.898 1083 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 1083 A C 2.387 180.069 177.584 0.164 0.000 1.181 1083 A CA 1.578 53.687 52.037 0.119 0.000 0.620 1083 A CB -0.459 18.611 19.000 0.116 0.000 0.819 1083 A HN 0.319 nan 8.150 nan 0.000 0.442 1084 K N -1.464 119.025 120.400 0.149 0.000 2.147 1084 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 1084 K C 1.765 178.437 176.600 0.121 0.000 1.049 1084 K CA 1.637 57.997 56.287 0.123 0.000 0.936 1084 K CB -0.323 32.227 32.500 0.083 0.000 0.722 1084 K HN 0.396 nan 8.250 nan 0.000 0.446 1085 F N 1.411 121.369 119.950 0.014 0.000 2.075 1085 F HA -0.181 4.346 4.527 -0.001 0.000 0.297 1085 F C 1.673 177.457 175.800 -0.027 0.000 1.113 1085 F CA 1.171 59.159 58.000 -0.020 0.000 1.218 1085 F CB -0.398 38.594 39.000 -0.013 0.000 0.984 1085 F HN -0.048 nan 8.300 nan 0.000 0.472 1086 L N 0.076 121.285 121.223 -0.024 0.000 2.017 1086 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 1086 L C 2.673 179.494 176.870 -0.082 0.000 1.073 1086 L CA 1.805 56.622 54.840 -0.038 0.000 0.745 1086 L CB -1.516 40.571 42.059 0.047 0.000 0.894 1086 L HN 0.220 nan 8.230 nan 0.000 0.432 1087 H N -0.380 118.648 119.070 -0.070 0.000 2.387 1087 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 1087 H C 1.735 176.971 175.328 -0.153 0.000 1.099 1087 H CA 1.666 57.668 56.048 -0.077 0.000 1.315 1087 H CB 0.102 29.834 29.762 -0.050 0.000 1.380 1087 H HN 0.358 nan 8.280 nan 0.000 0.513 1088 D N -0.190 120.153 120.400 -0.096 0.000 2.137 1088 D HA -0.018 4.622 4.640 -0.000 0.000 0.202 1088 D C 2.212 178.283 176.300 -0.382 0.000 0.970 1088 D CA 1.046 54.928 54.000 -0.196 0.000 0.837 1088 D CB -0.185 40.510 40.800 -0.175 0.000 0.981 1088 D HN 0.323 nan 8.370 nan 0.000 0.475 1089 A N -0.097 122.298 122.820 -0.708 0.000 1.970 1089 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 1089 A C 0.500 177.385 177.584 -1.165 0.000 1.170 1089 A CA 0.653 52.020 52.037 -1.117 0.000 0.645 1089 A CB -0.229 17.675 19.000 -1.827 0.000 0.816 1089 A HN 0.146 nan 8.150 nan 0.000 0.447 1090 F N -1.121 118.668 119.950 -0.269 0.000 2.523 1090 F HA 0.564 5.091 4.527 -0.000 0.000 0.322 1090 F C 1.298 176.974 175.800 -0.205 0.000 1.361 1090 F CA -0.601 57.241 58.000 -0.263 0.000 1.151 1090 F CB 0.068 38.891 39.000 -0.296 0.000 1.391 1090 F HN 0.127 nan 8.300 nan 0.000 0.566 1091 A N 0.826 123.604 122.820 -0.071 0.000 2.019 1091 A HA 0.084 4.403 4.320 -0.000 0.000 0.219 1091 A C 2.195 179.768 177.584 -0.018 0.000 1.164 1091 A CA 1.738 53.762 52.037 -0.021 0.000 0.644 1091 A CB -0.358 18.613 19.000 -0.048 0.000 0.805 1091 A HN 0.553 nan 8.150 nan 0.000 0.449 1092 A N -0.822 121.955 122.820 -0.070 0.000 2.275 1092 A HA 0.458 4.778 4.320 -0.000 0.000 0.212 1092 A C 0.607 178.132 177.584 -0.099 0.000 1.201 1092 A CA 0.049 52.038 52.037 -0.080 0.000 0.843 1092 A CB -0.157 18.789 19.000 -0.091 0.000 0.873 1092 A HN 0.205 nan 8.150 nan 0.000 0.492 1093 V N 1.814 121.639 119.914 -0.147 0.000 2.488 1093 V HA 0.289 4.409 4.120 -0.000 0.000 0.277 1093 V C 0.626 176.733 176.094 0.022 0.000 1.046 1093 V CA -0.303 61.925 62.300 -0.119 0.000 0.986 1093 V CB 0.899 32.620 31.823 -0.171 0.000 0.989 1093 V HN 0.358 nan 8.190 nan 0.000 0.475 1094 V N 1.856 121.821 119.914 0.085 0.000 3.036 1094 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 1094 V C 0.662 176.863 176.094 0.177 0.000 1.070 1094 V CA -0.586 61.777 62.300 0.106 0.000 1.056 1094 V CB 1.068 32.943 31.823 0.088 0.000 1.084 1094 V HN 0.911 nan 8.190 nan 0.000 0.471 1095 D N -0.251 120.241 120.400 0.153 0.000 2.983 1095 D HA -0.181 4.459 4.640 -0.000 0.000 0.225 1095 D C 0.750 177.141 176.300 0.150 0.000 1.174 1095 D CA 1.004 55.122 54.000 0.197 0.000 0.831 1095 D CB -0.625 40.341 40.800 0.277 0.000 1.104 1095 D HN 0.553 nan 8.370 nan 0.000 0.421 1096 L N 0.266 121.467 121.223 -0.037 0.000 2.549 1096 L HA -0.067 4.273 4.340 -0.000 0.000 0.230 1096 L C 2.153 178.848 176.870 -0.292 0.000 1.162 1096 L CA 1.494 56.128 54.840 -0.344 0.000 0.834 1096 L CB -0.260 41.438 42.059 -0.603 0.000 0.947 1096 L HN 0.004 nan 8.230 nan 0.000 0.452 1097 S N -1.596 114.050 115.700 -0.090 0.000 2.470 1097 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 1097 S C 1.864 176.442 174.600 -0.036 0.000 1.006 1097 S CA 0.335 58.525 58.200 -0.016 0.000 0.934 1097 S CB 0.092 63.328 63.200 0.060 0.000 0.778 1097 S HN 0.243 nan 8.310 nan 0.000 0.517 1098 K N 1.863 122.243 120.400 -0.032 0.000 2.103 1098 K HA 0.225 4.545 4.320 -0.000 0.000 0.204 1098 K C 1.792 178.340 176.600 -0.087 0.000 1.052 1098 K CA 0.535 56.828 56.287 0.010 0.000 0.945 1098 K CB -0.541 32.051 32.500 0.153 0.000 0.722 1098 K HN 0.242 nan 8.250 nan 0.000 0.443 1099 L N -0.144 120.869 121.223 -0.350 0.000 1.988 1099 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 1099 L C 2.098 178.868 176.870 -0.167 0.000 1.071 1099 L CA 1.485 56.071 54.840 -0.422 0.000 0.744 1099 L CB -0.502 41.024 42.059 -0.888 0.000 0.893 1099 L HN 0.212 nan 8.230 nan 0.000 0.433 1100 A N -0.133 122.597 122.820 -0.149 0.000 1.927 1100 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 1100 A C 2.400 179.985 177.584 0.003 0.000 1.185 1100 A CA 2.107 54.122 52.037 -0.036 0.000 0.639 1100 A CB -0.943 18.047 19.000 -0.016 0.000 0.820 1100 A HN 0.588 nan 8.150 nan 0.000 0.451 1101 A N 0.007 122.820 122.820 -0.010 0.000 1.877 1101 A HA -0.088 4.231 4.320 -0.000 0.000 0.216 1101 A C 2.016 179.609 177.584 0.014 0.000 1.186 1101 A CA 1.683 53.726 52.037 0.009 0.000 0.620 1101 A CB -0.547 18.458 19.000 0.009 0.000 0.822 1101 A HN 0.432 nan 8.150 nan 0.000 0.443 1102 I N 0.099 120.678 120.570 0.014 0.000 2.208 1102 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 1102 I C 2.450 178.590 176.117 0.040 0.000 1.097 1102 I CA 1.335 62.653 61.300 0.031 0.000 1.363 1102 I CB -1.367 36.670 38.000 0.061 0.000 1.051 1102 I HN 0.326 nan 8.210 nan 0.000 0.413 1103 I N 0.361 121.000 120.570 0.115 0.000 2.076 1103 I HA -0.332 3.838 4.170 -0.000 0.000 0.237 1103 I C 2.614 178.794 176.117 0.106 0.000 1.059 1103 I CA 1.288 62.699 61.300 0.185 0.000 1.317 1103 I CB -0.522 37.636 38.000 0.263 0.000 1.037 1103 I HN 0.184 nan 8.210 nan 0.000 0.398 1104 L N 1.249 122.532 121.223 0.101 0.000 2.081 1104 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 1104 L C 2.015 178.905 176.870 0.033 0.000 1.080 1104 L CA 2.113 57.004 54.840 0.085 0.000 0.754 1104 L CB -0.978 41.112 42.059 0.052 0.000 0.893 1104 L HN 0.261 nan 8.230 nan 0.000 0.433 1105 N N -1.632 117.059 118.700 -0.015 0.000 2.142 1105 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 1105 N C 1.687 177.116 175.510 -0.136 0.000 1.023 1105 N CA 1.784 54.802 53.050 -0.052 0.000 0.852 1105 N CB -0.180 38.279 38.487 -0.047 0.000 0.998 1105 N HN 0.401 nan 8.380 nan 0.000 0.424 1106 T N -0.367 114.030 114.554 -0.261 0.000 2.652 1106 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 1106 T C 1.280 175.638 174.700 -0.571 0.000 1.039 1106 T CA 1.339 63.114 62.100 -0.541 0.000 1.153 1106 T CB -0.495 67.708 68.868 -1.108 0.000 0.863 1106 T HN 0.199 nan 8.240 nan 0.000 0.428 1107 F N 1.542 121.333 119.950 -0.266 0.000 2.502 1107 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 1107 F C 2.526 178.278 175.800 -0.080 0.000 1.111 1107 F CA 0.908 58.794 58.000 -0.191 0.000 1.445 1107 F CB -0.616 38.309 39.000 -0.125 0.000 1.081 1107 F HN 0.221 nan 8.300 nan 0.000 0.558 1108 T N -4.067 110.521 114.554 0.056 0.000 3.186 1108 T HA 0.156 4.506 4.350 -0.000 0.000 0.257 1108 T C 0.660 175.354 174.700 -0.009 0.000 1.029 1108 T CA 0.008 62.144 62.100 0.061 0.000 0.916 1108 T CB -0.464 68.435 68.868 0.051 0.000 1.041 1108 T HN 0.116 nan 8.240 nan 0.000 0.562 1109 N N -0.224 118.421 118.700 -0.092 0.000 2.471 1109 N HA 0.352 5.091 4.740 -0.000 0.000 0.270 1109 N C 0.810 176.169 175.510 -0.253 0.000 1.490 1109 N CA -0.166 52.796 53.050 -0.148 0.000 0.850 1109 N CB -0.036 38.367 38.487 -0.139 0.000 1.411 1109 N HN 0.229 nan 8.380 nan 0.000 0.488 1110 L N -0.008 121.062 121.223 -0.255 0.000 2.056 1110 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 1110 L C 2.158 178.695 176.870 -0.555 0.000 1.078 1110 L CA 1.248 55.843 54.840 -0.408 0.000 0.749 1110 L CB -0.167 41.688 42.059 -0.341 0.000 0.901 1110 L HN 0.432 nan 8.230 nan 0.000 0.433 1111 E N 0.231 119.962 120.200 -0.781 0.000 2.209 1111 E HA -0.298 4.051 4.350 -0.000 0.000 0.196 1111 E C 1.995 178.097 176.600 -0.830 0.000 0.993 1111 E CA 1.479 56.932 56.400 -1.578 0.000 0.819 1111 E CB 0.148 28.956 29.700 -1.487 0.000 0.745 1111 E HN 0.511 nan 8.360 nan 0.000 0.477 1112 E N 0.012 119.910 120.200 -0.502 0.000 2.075 1112 E HA -0.101 4.248 4.350 -0.000 0.000 0.190 1112 E C 1.505 177.944 176.600 -0.270 0.000 0.969 1112 E CA 0.682 56.887 56.400 -0.324 0.000 0.815 1112 E CB 0.178 29.739 29.700 -0.231 0.000 0.776 1112 E HN 0.260 nan 8.360 nan 0.000 0.457 1113 E N 0.194 120.224 120.200 -0.282 0.000 2.481 1113 E HA -0.036 4.313 4.350 -0.000 0.000 0.195 1113 E C 1.672 178.105 176.600 -0.279 0.000 1.047 1113 E CA 0.124 56.366 56.400 -0.263 0.000 0.867 1113 E CB 0.206 29.758 29.700 -0.247 0.000 0.858 1113 E HN 0.076 nan 8.360 nan 0.000 0.513 1114 S N 0.612 116.160 115.700 -0.253 0.000 2.421 1114 S HA -0.245 4.224 4.470 -0.000 0.000 0.239 1114 S C 1.769 176.376 174.600 0.013 0.000 1.054 1114 S CA 1.789 59.970 58.200 -0.032 0.000 1.035 1114 S CB -0.115 63.096 63.200 0.018 0.000 0.840 1114 S HN 0.197 nan 8.310 nan 0.000 0.475 1115 S N 0.702 116.344 115.700 -0.096 0.000 2.575 1115 S HA 0.254 4.724 4.470 -0.000 0.000 0.215 1115 S C 0.644 175.142 174.600 -0.169 0.000 0.966 1115 S CA -0.255 57.890 58.200 -0.092 0.000 0.911 1115 S CB 0.261 63.412 63.200 -0.080 0.000 0.780 1115 S HN 0.463 nan 8.310 nan 0.000 0.514 1116 S N 1.319 116.833 115.700 -0.311 0.000 2.573 1116 S HA 0.254 4.724 4.470 -0.000 0.000 0.277 1116 S C 1.658 175.978 174.600 -0.467 0.000 1.346 1116 S CA -0.029 57.849 58.200 -0.535 0.000 1.034 1116 S CB 0.838 63.312 63.200 -1.210 0.000 0.879 1116 S HN 0.499 nan 8.310 nan 0.000 0.528 1117 G N 0.775 109.362 108.800 -0.355 0.000 2.534 1117 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 1117 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 1117 G C 0.678 175.492 174.900 -0.143 0.000 1.128 1117 G CA 0.291 45.287 45.100 -0.173 0.000 0.784 1117 G HN 0.750 nan 8.290 nan 0.000 0.542 1118 F N -0.666 119.263 119.950 -0.035 0.000 2.765 1118 F HA 0.593 5.119 4.527 -0.000 0.000 0.302 1118 F C 0.259 176.069 175.800 0.018 0.000 1.111 1118 F CA -1.110 56.849 58.000 -0.069 0.000 1.359 1118 F CB -0.121 38.857 39.000 -0.037 0.000 1.097 1118 F HN -0.175 nan 8.300 nan 0.000 0.577 1119 L N 1.364 122.538 121.223 -0.081 0.000 2.333 1119 L HA 0.607 4.947 4.340 -0.000 0.000 0.269 1119 L C -0.943 176.002 176.870 0.125 0.000 1.010 1119 L CA -1.100 53.815 54.840 0.125 0.000 0.818 1119 L CB 2.056 44.139 42.059 0.040 0.000 1.306 1119 L HN -0.011 nan 8.230 nan 0.000 0.430 1120 Q N 2.186 122.117 119.800 0.217 0.000 2.309 1120 Q HA 0.366 4.706 4.340 -0.000 0.000 0.254 1120 Q C -1.621 174.297 176.000 -0.137 0.000 0.938 1120 Q CA -0.323 55.448 55.803 -0.052 0.000 0.789 1120 Q CB 1.411 29.921 28.738 -0.380 0.000 1.313 1120 Q HN 0.370 nan 8.270 nan 0.000 0.438 1121 F N 3.225 122.808 119.950 -0.610 0.000 2.370 1121 F HA 0.788 5.315 4.527 -0.001 0.000 0.319 1121 F C -0.313 175.188 175.800 -0.499 0.000 1.129 1121 F CA 0.001 57.357 58.000 -1.074 0.000 1.109 1121 F CB 1.110 39.238 39.000 -1.454 0.000 1.262 1121 F HN 0.738 nan 8.300 nan 0.000 0.534 1122 N N 0.103 117.815 118.700 -1.648 0.000 3.171 1122 N HA 0.309 5.049 4.740 -0.000 0.000 0.239 1122 N C -1.909 172.961 175.510 -1.066 0.000 1.275 1122 N CA -0.279 52.195 53.050 -0.959 0.000 0.920 1122 N CB 1.608 39.908 38.487 -0.313 0.000 1.554 1122 N HN 0.724 nan 8.380 nan 0.000 0.504 1123 T N -0.532 113.705 114.554 -0.528 0.000 2.876 1123 T HA 0.501 4.850 4.350 -0.000 0.000 0.289 1123 T C -0.804 173.812 174.700 -0.140 0.000 1.014 1123 T CA -0.937 60.994 62.100 -0.282 0.000 0.986 1123 T CB 1.323 70.120 68.868 -0.119 0.000 1.021 1123 T HN 0.408 nan 8.240 nan 0.000 0.458 1124 N N 2.148 120.798 118.700 -0.083 0.000 2.434 1124 N HA 0.162 4.901 4.740 -0.000 0.000 0.272 1124 N C 0.453 175.946 175.510 -0.029 0.000 1.040 1124 N CA -0.282 52.739 53.050 -0.050 0.000 0.956 1124 N CB 1.058 39.525 38.487 -0.032 0.000 1.108 1124 N HN 0.606 nan 8.380 nan 0.000 0.481 1125 N N 2.487 121.171 118.700 -0.026 0.000 1.997 1125 N HA -0.209 4.530 4.740 -0.000 0.000 0.198 1125 N C 1.753 177.256 175.510 -0.011 0.000 1.063 1125 N CA 2.520 55.560 53.050 -0.016 0.000 0.860 1125 N CB -0.718 37.761 38.487 -0.014 0.000 1.063 1125 N HN 0.544 nan 8.380 nan 0.000 0.424 1126 V N -0.691 119.216 119.914 -0.012 0.000 2.216 1126 V HA -0.188 3.931 4.120 -0.000 0.000 0.243 1126 V C 1.709 177.798 176.094 -0.009 0.000 1.044 1126 V CA 1.635 63.930 62.300 -0.009 0.000 0.995 1126 V CB -1.039 30.778 31.823 -0.009 0.000 0.633 1126 V HN 0.214 nan 8.190 nan 0.000 0.446 1127 K N -0.021 120.374 120.400 -0.009 0.000 2.304 1127 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 1127 K C 0.791 177.388 176.600 -0.006 0.000 1.044 1127 K CA 1.286 57.569 56.287 -0.007 0.000 0.932 1127 K CB -0.323 32.175 32.500 -0.005 0.000 0.735 1127 K HN 0.470 nan 8.250 nan 0.000 0.468 1128 K N 0.645 121.043 120.400 -0.004 0.000 3.069 1128 K HA -0.158 4.162 4.320 -0.000 0.000 0.267 1128 K C -0.571 176.034 176.600 0.009 0.000 1.082 1128 K CA 1.244 57.531 56.287 0.000 0.000 0.782 1128 K CB -2.002 30.495 32.500 -0.005 0.000 1.230 1128 K HN 0.586 nan 8.250 nan 0.000 0.488 1129 N N -1.155 117.556 118.700 0.017 0.000 3.091 1129 N HA 0.593 5.332 4.740 -0.000 0.000 0.329 1129 N C -0.247 175.308 175.510 0.075 0.000 1.430 1129 N CA -0.126 52.953 53.050 0.047 0.000 0.755 1129 N CB 1.220 39.732 38.487 0.041 0.000 1.626 1129 N HN 0.028 nan 8.380 nan 0.000 0.614 1130 S N -2.182 113.624 115.700 0.176 0.000 2.705 1130 S HA 0.862 5.332 4.470 -0.000 0.000 0.280 1130 S C -1.040 173.718 174.600 0.263 0.000 1.174 1130 S CA -0.469 57.812 58.200 0.135 0.000 0.823 1130 S CB 0.894 64.251 63.200 0.263 0.000 1.162 1130 S HN 1.371 nan 8.310 nan 0.000 0.487 1131 S N -1.183 114.500 115.700 -0.027 0.000 2.615 1131 S HA 0.784 5.254 4.470 -0.000 0.000 0.269 1131 S C -2.430 172.049 174.600 -0.201 0.000 1.161 1131 S CA -0.914 57.326 58.200 0.067 0.000 0.817 1131 S CB 0.630 63.878 63.200 0.080 0.000 1.131 1131 S HN 0.889 nan 8.310 nan 0.000 0.467 1132 W N 0.679 121.966 121.300 -0.021 0.000 2.900 1132 W HA 0.554 5.213 4.660 -0.001 0.000 0.336 1132 W C -0.614 176.039 176.519 0.224 0.000 1.064 1132 W CA -0.282 57.095 57.345 0.054 0.000 1.237 1132 W CB 1.808 31.267 29.460 -0.002 0.000 1.391 1132 W HN 0.943 nan 8.180 nan 0.000 0.468 1133 E N 2.839 123.322 120.200 0.472 0.000 2.174 1133 E HA 0.232 4.582 4.350 -0.000 0.000 0.282 1133 E C -1.608 175.248 176.600 0.426 0.000 0.992 1133 E CA -0.729 55.931 56.400 0.433 0.000 0.803 1133 E CB 1.028 30.982 29.700 0.422 0.000 1.090 1133 E HN 0.394 nan 8.360 nan 0.000 0.396 1134 Y N 5.020 125.475 120.300 0.259 0.000 2.356 1134 Y HA 0.392 4.941 4.550 -0.001 0.000 0.334 1134 Y C -1.126 174.834 175.900 0.101 0.000 0.958 1134 Y CA -1.301 56.888 58.100 0.148 0.000 1.196 1134 Y CB 0.756 39.257 38.460 0.067 0.000 1.137 1134 Y HN 0.512 nan 8.280 nan 0.000 0.485 1135 R N 5.067 125.471 120.500 -0.159 0.000 2.255 1135 R HA 0.660 5.000 4.340 -0.000 0.000 0.326 1135 R C -1.472 174.535 176.300 -0.488 0.000 0.986 1135 R CA -0.957 54.864 56.100 -0.465 0.000 0.847 1135 R CB 2.014 31.742 30.300 -0.954 0.000 1.111 1135 R HN 0.475 nan 8.270 nan 0.000 0.452 1136 V N 5.582 125.316 119.914 -0.300 0.000 2.686 1136 V HA 0.387 4.507 4.120 -0.000 0.000 0.306 1136 V C -1.319 174.787 176.094 0.021 0.000 1.065 1136 V CA -0.839 61.313 62.300 -0.247 0.000 0.894 1136 V CB 2.011 33.508 31.823 -0.544 0.000 1.004 1136 V HN 0.699 nan 8.190 nan 0.000 0.424 1137 L N 7.088 128.316 121.223 0.008 0.000 2.295 1137 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 1137 L C -1.130 175.758 176.870 0.030 0.000 1.018 1137 L CA -0.531 54.258 54.840 -0.084 0.000 0.841 1137 L CB 0.950 42.864 42.059 -0.242 0.000 1.218 1137 L HN 0.767 nan 8.230 nan 0.000 0.424 1138 F N 3.988 123.874 119.950 -0.107 0.000 2.405 1138 F HA 0.402 4.928 4.527 -0.001 0.000 0.355 1138 F C -0.088 175.697 175.800 -0.025 0.000 1.121 1138 F CA -0.125 57.830 58.000 -0.074 0.000 1.112 1138 F CB 1.135 40.078 39.000 -0.094 0.000 1.126 1138 F HN 0.343 nan 8.300 nan 0.000 0.481 1139 S N 5.540 120.938 115.700 -0.503 0.000 2.519 1139 S HA 0.724 5.194 4.470 -0.000 0.000 0.309 1139 S C -0.843 173.492 174.600 -0.442 0.000 1.100 1139 S CA -0.716 57.313 58.200 -0.285 0.000 1.059 1139 S CB 1.622 64.780 63.200 -0.070 0.000 1.008 1139 S HN 0.648 nan 8.310 nan 0.000 0.478 1140 V N 0.383 120.179 119.914 -0.197 0.000 3.159 1140 V HA 0.772 4.892 4.120 -0.000 0.000 0.308 1140 V C -3.309 172.854 176.094 0.115 0.000 1.190 1140 V CA -3.113 59.113 62.300 -0.123 0.000 1.037 1140 V CB 1.362 33.099 31.823 -0.143 0.000 1.060 1140 V HN 0.504 nan 8.190 nan 0.000 0.437 1141 P HA 0.246 nan 4.420 nan 0.000 0.271 1141 P C 0.074 177.485 177.300 0.184 0.000 1.218 1141 P CA 0.007 63.206 63.100 0.165 0.000 0.780 1141 P CB 0.360 32.121 31.700 0.102 0.000 0.901 1142 F N 2.501 122.442 119.950 -0.016 0.000 2.146 1142 F HA 0.157 4.684 4.527 -0.000 0.000 0.298 1142 F C 0.996 176.787 175.800 -0.016 0.000 1.096 1142 F CA 2.287 60.161 58.000 -0.209 0.000 1.275 1142 F CB -0.279 38.521 39.000 -0.333 0.000 1.008 1142 F HN 0.479 nan 8.300 nan 0.000 0.480 1143 G N -0.582 108.376 108.800 0.263 0.000 2.350 1143 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.304 1143 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.304 1143 G C -0.775 174.250 174.900 0.208 0.000 1.421 1143 G CA -0.165 45.039 45.100 0.173 0.000 0.934 1143 G HN -0.106 nan 8.290 nan 0.000 0.632 1144 D N -0.251 120.228 120.400 0.131 0.000 2.263 1144 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 1144 D C 2.127 178.495 176.300 0.112 0.000 0.971 1144 D CA 0.871 54.935 54.000 0.106 0.000 0.867 1144 D CB 0.133 40.975 40.800 0.071 0.000 0.929 1144 D HN 0.298 nan 8.370 nan 0.000 0.492 1145 N N 0.272 119.056 118.700 0.140 0.000 2.244 1145 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 1145 N C 0.467 176.032 175.510 0.092 0.000 1.016 1145 N CA 0.911 54.027 53.050 0.111 0.000 0.866 1145 N CB 0.099 38.663 38.487 0.129 0.000 0.980 1145 N HN 0.036 nan 8.380 nan 0.000 0.430 1146 A N -0.016 122.883 122.820 0.132 0.000 3.165 1146 A HA 0.434 4.754 4.320 -0.000 0.000 0.331 1146 A C -1.739 175.963 177.584 0.197 0.000 1.034 1146 A CA -1.255 50.853 52.037 0.118 0.000 0.906 1146 A CB 0.503 19.399 19.000 -0.174 0.000 1.054 1146 A HN -0.048 nan 8.150 nan 0.000 0.484 1147 P HA -0.273 nan 4.420 nan 0.000 0.219 1147 P C 1.496 178.846 177.300 0.083 0.000 1.161 1147 P CA 2.392 65.549 63.100 0.096 0.000 0.909 1147 P CB 0.145 31.877 31.700 0.055 0.000 0.793 1148 S N -3.847 111.866 115.700 0.023 0.000 2.710 1148 S HA 0.047 4.517 4.470 -0.000 0.000 0.224 1148 S C -0.042 174.467 174.600 -0.151 0.000 0.948 1148 S CA -0.207 57.944 58.200 -0.082 0.000 0.949 1148 S CB -1.078 62.004 63.200 -0.197 0.000 0.778 1148 S HN 0.059 nan 8.310 nan 0.000 0.498 1149 Y N 1.703 122.026 120.300 0.038 0.000 2.393 1149 Y HA 0.633 5.183 4.550 -0.000 0.000 0.341 1149 Y C -0.266 175.702 175.900 0.114 0.000 0.988 1149 Y CA -1.726 56.351 58.100 -0.039 0.000 1.078 1149 Y CB 1.166 39.444 38.460 -0.304 0.000 1.203 1149 Y HN 0.304 nan 8.280 nan 0.000 0.453 1150 F N -0.323 119.664 119.950 0.060 0.000 2.629 1150 F HA 0.737 5.264 4.527 -0.001 0.000 0.316 1150 F C -1.855 173.929 175.800 -0.027 0.000 1.081 1150 F CA -2.151 55.853 58.000 0.007 0.000 0.954 1150 F CB 0.877 39.876 39.000 -0.003 0.000 1.337 1150 F HN 0.222 nan 8.300 nan 0.000 0.474 1151 Y N 0.197 120.605 120.300 0.181 0.000 2.376 1151 Y HA 0.641 5.191 4.550 -0.001 0.000 0.325 1151 Y C 0.085 176.010 175.900 0.042 0.000 1.199 1151 Y CA -0.745 57.372 58.100 0.029 0.000 1.206 1151 Y CB 1.954 40.423 38.460 0.016 0.000 1.229 1151 Y HN 0.680 nan 8.280 nan 0.000 0.480 1152 S N 2.451 118.241 115.700 0.150 0.000 2.733 1152 S HA 0.465 4.935 4.470 -0.000 0.000 0.294 1152 S C -1.061 173.543 174.600 0.007 0.000 1.149 1152 S CA -0.684 57.562 58.200 0.076 0.000 1.034 1152 S CB 0.394 63.617 63.200 0.039 0.000 1.015 1152 S HN 0.472 nan 8.310 nan 0.000 0.486 1153 L N 4.067 125.276 121.223 -0.023 0.000 2.314 1153 L HA 0.397 4.736 4.340 -0.000 0.000 0.275 1153 L C -0.511 176.331 176.870 -0.047 0.000 1.068 1153 L CA -0.626 54.153 54.840 -0.102 0.000 0.894 1153 L CB 0.814 42.770 42.059 -0.171 0.000 1.275 1153 L HN 0.371 nan 8.230 nan 0.000 0.432 1154 V N 2.483 122.387 119.914 -0.017 0.000 2.421 1154 V HA 0.131 4.251 4.120 -0.000 0.000 0.271 1154 V C 0.552 176.722 176.094 0.127 0.000 1.031 1154 V CA 0.188 62.388 62.300 -0.167 0.000 1.032 1154 V CB 0.503 32.175 31.823 -0.252 0.000 1.009 1154 V HN 0.646 nan 8.190 nan 0.000 0.477 1155 T N 3.656 118.282 114.554 0.120 0.000 2.863 1155 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 1155 T C 0.038 174.900 174.700 0.270 0.000 1.009 1155 T CA -0.603 61.647 62.100 0.249 0.000 0.989 1155 T CB 1.833 70.763 68.868 0.105 0.000 1.004 1155 T HN 0.815 nan 8.240 nan 0.000 0.455 1156 T N 0.305 115.087 114.554 0.381 0.000 2.848 1156 T HA 0.767 5.117 4.350 -0.000 0.000 0.285 1156 T C -0.666 174.204 174.700 0.283 0.000 0.995 1156 T CA -0.780 61.505 62.100 0.308 0.000 0.970 1156 T CB 0.625 69.805 68.868 0.520 0.000 0.976 1156 T HN 0.503 nan 8.240 nan 0.000 0.441 1157 I N 3.530 124.253 120.570 0.255 0.000 2.439 1157 I HA 0.379 4.549 4.170 -0.000 0.000 0.283 1157 I C -1.125 175.204 176.117 0.354 0.000 1.023 1157 I CA -1.062 60.414 61.300 0.293 0.000 1.100 1157 I CB 1.905 40.138 38.000 0.389 0.000 1.238 1157 I HN 0.500 nan 8.210 nan 0.000 0.445 1158 L N 8.649 130.032 121.223 0.267 0.000 2.276 1158 L HA 0.591 4.931 4.340 -0.000 0.000 0.286 1158 L C -0.782 176.212 176.870 0.208 0.000 1.024 1158 L CA 0.005 55.006 54.840 0.269 0.000 0.826 1158 L CB 0.733 42.917 42.059 0.208 0.000 1.211 1158 L HN 0.393 nan 8.230 nan 0.000 0.422 1159 I N 4.421 125.139 120.570 0.246 0.000 2.377 1159 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 1159 I C -0.228 176.100 176.117 0.352 0.000 0.987 1159 I CA -0.391 61.009 61.300 0.168 0.000 1.185 1159 I CB 1.889 39.795 38.000 -0.157 0.000 1.341 1159 I HN 0.532 nan 8.210 nan 0.000 0.455 1160 T N 4.909 119.690 114.554 0.378 0.000 2.863 1160 T HA 0.802 5.151 4.350 -0.000 0.000 0.285 1160 T C -0.505 174.489 174.700 0.491 0.000 1.009 1160 T CA -0.560 61.796 62.100 0.427 0.000 0.989 1160 T CB 2.084 71.089 68.868 0.228 0.000 1.004 1160 T HN 0.739 nan 8.240 nan 0.000 0.455 1161 A N 1.714 124.796 122.820 0.437 0.000 2.593 1161 A HA 0.676 4.996 4.320 -0.000 0.000 0.290 1161 A C -1.147 176.402 177.584 -0.059 0.000 1.126 1161 A CA -0.974 51.092 52.037 0.049 0.000 0.695 1161 A CB 1.099 19.922 19.000 -0.295 0.000 1.290 1161 A HN 0.799 nan 8.150 nan 0.000 0.414 1162 D N 1.235 121.510 120.400 -0.208 0.000 2.608 1162 D HA 0.290 4.930 4.640 -0.000 0.000 0.224 1162 D C -0.553 175.627 176.300 -0.200 0.000 1.123 1162 D CA 0.488 54.395 54.000 -0.155 0.000 1.030 1162 D CB -0.323 40.382 40.800 -0.159 0.000 1.093 1162 D HN 0.376 nan 8.370 nan 0.000 0.497 1163 I N 0.843 121.322 120.570 -0.152 0.000 2.500 1163 I HA 0.063 4.232 4.170 -0.000 0.000 0.286 1163 I C 1.083 177.211 176.117 0.019 0.000 1.063 1163 I CA -0.696 60.495 61.300 -0.181 0.000 1.062 1163 I CB 2.185 39.865 38.000 -0.533 0.000 1.223 1163 I HN -0.029 nan 8.210 nan 0.000 0.435 1164 E N 3.794 123.999 120.200 0.007 0.000 2.008 1164 E HA -0.044 4.305 4.350 -0.000 0.000 0.191 1164 E C 0.030 176.708 176.600 0.131 0.000 0.986 1164 E CA 0.760 57.195 56.400 0.059 0.000 0.807 1164 E CB 0.230 29.939 29.700 0.016 0.000 0.766 1164 E HN 0.514 nan 8.360 nan 0.000 0.450 1165 E N 1.166 121.411 120.200 0.076 0.000 2.343 1165 E HA 0.026 4.376 4.350 -0.000 0.000 0.269 1165 E C 0.540 177.199 176.600 0.097 0.000 1.047 1165 E CA 0.014 56.453 56.400 0.065 0.000 0.874 1165 E CB 1.389 31.070 29.700 -0.032 0.000 1.033 1165 E HN 0.069 nan 8.360 nan 0.000 0.409 1166 K N 1.223 121.591 120.400 -0.053 0.000 2.057 1166 K HA -0.161 4.158 4.320 -0.000 0.000 0.207 1166 K C 1.711 177.882 176.600 -0.717 0.000 1.049 1166 K CA 1.905 57.866 56.287 -0.542 0.000 0.931 1166 K CB -0.135 31.750 32.500 -1.026 0.000 0.714 1166 K HN 0.608 nan 8.250 nan 0.000 0.440 1167 T N -2.461 111.644 114.554 -0.749 0.000 2.977 1167 T HA -0.053 4.297 4.350 -0.000 0.000 0.271 1167 T C 1.831 176.191 174.700 -0.567 0.000 1.105 1167 T CA 1.019 62.476 62.100 -1.073 0.000 1.116 1167 T CB -0.486 68.096 68.868 -0.476 0.000 0.878 1167 T HN 0.318 nan 8.240 nan 0.000 0.509 1168 G N -0.400 108.238 108.800 -0.271 0.000 2.625 1168 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.214 1168 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.214 1168 G C 0.776 175.592 174.900 -0.140 0.000 1.132 1168 G CA -0.083 44.913 45.100 -0.175 0.000 0.782 1168 G HN 0.691 nan 8.290 nan 0.000 0.538 1169 W N -0.434 120.800 121.300 -0.109 0.000 3.177 1169 W HA 0.402 5.062 4.660 -0.001 0.000 0.309 1169 W C 0.733 177.484 176.519 0.387 0.000 1.224 1169 W CA -1.518 55.927 57.345 0.166 0.000 1.718 1169 W CB 0.065 29.733 29.460 0.345 0.000 1.078 1169 W HN -0.014 nan 8.180 nan 0.000 0.618 1170 W N 0.960 122.406 121.300 0.243 0.000 2.150 1170 W HA 0.367 5.026 4.660 -0.001 0.000 0.341 1170 W C 1.462 178.036 176.519 0.093 0.000 1.276 1170 W CA -0.066 57.354 57.345 0.125 0.000 1.238 1170 W CB 0.549 30.057 29.460 0.080 0.000 1.128 1170 W HN 0.047 nan 8.180 nan 0.000 0.581 1171 G N 1.641 110.622 108.800 0.302 0.000 2.249 1171 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.273 1171 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.273 1171 G C -0.601 174.393 174.900 0.157 0.000 1.036 1171 G CA -0.625 44.580 45.100 0.176 0.000 0.824 1171 G HN 0.240 nan 8.290 nan 0.000 0.504 1172 L N 1.256 122.595 121.223 0.194 0.000 2.380 1172 L HA 0.658 4.998 4.340 -0.000 0.000 0.273 1172 L C 1.260 178.208 176.870 0.130 0.000 1.138 1172 L CA 0.615 55.563 54.840 0.180 0.000 0.832 1172 L CB 1.212 43.431 42.059 0.266 0.000 1.124 1172 L HN 0.502 nan 8.230 nan 0.000 0.454 1173 T N -1.942 112.676 114.554 0.107 0.000 2.883 1173 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 1173 T C 0.954 175.701 174.700 0.078 0.000 1.041 1173 T CA -0.106 62.041 62.100 0.078 0.000 1.007 1173 T CB 1.226 70.129 68.868 0.058 0.000 1.220 1173 T HN 0.313 nan 8.240 nan 0.000 0.552 1174 S N -0.450 115.285 115.700 0.057 0.000 2.469 1174 S HA -0.053 4.417 4.470 -0.000 0.000 0.238 1174 S C 1.781 176.414 174.600 0.054 0.000 0.998 1174 S CA 1.352 59.582 58.200 0.050 0.000 0.957 1174 S CB -0.957 62.265 63.200 0.037 0.000 0.764 1174 S HN 0.667 nan 8.310 nan 0.000 0.514 1175 S N 0.415 116.148 115.700 0.055 0.000 2.486 1175 S HA 0.099 4.568 4.470 -0.000 0.000 0.220 1175 S C 0.693 175.332 174.600 0.065 0.000 1.011 1175 S CA 0.031 58.262 58.200 0.052 0.000 0.921 1175 S CB 0.049 63.272 63.200 0.038 0.000 0.785 1175 S HN 0.503 nan 8.310 nan 0.000 0.517 1176 T N 3.556 118.160 114.554 0.084 0.000 2.778 1176 T HA 0.035 4.384 4.350 -0.000 0.000 0.282 1176 T C -0.114 174.665 174.700 0.131 0.000 0.983 1176 T CA 0.619 62.777 62.100 0.096 0.000 1.193 1176 T CB 0.092 69.035 68.868 0.125 0.000 0.938 1176 T HN 0.197 nan 8.240 nan 0.000 0.523 1177 K N 3.362 123.796 120.400 0.057 0.000 2.185 1177 K HA 0.441 4.760 4.320 -0.000 0.000 0.269 1177 K C -0.373 176.156 176.600 -0.119 0.000 0.987 1177 K CA -0.772 55.533 56.287 0.030 0.000 0.865 1177 K CB 0.439 32.942 32.500 0.005 0.000 1.090 1177 K HN 0.352 nan 8.250 nan 0.000 0.450 1178 K N 2.275 122.509 120.400 -0.277 0.000 2.533 1178 K HA 0.127 4.447 4.320 -0.000 0.000 0.284 1178 K C -1.225 175.034 176.600 -0.567 0.000 1.025 1178 K CA -0.988 54.919 56.287 -0.633 0.000 0.900 1178 K CB 1.153 32.850 32.500 -1.338 0.000 1.519 1178 K HN 0.592 nan 8.250 nan 0.000 0.432 1179 N N 1.256 119.664 118.700 -0.487 0.000 2.663 1179 N HA 0.202 4.941 4.740 -0.000 0.000 0.250 1179 N C -1.349 174.014 175.510 -0.245 0.000 1.129 1179 N CA -0.057 52.841 53.050 -0.254 0.000 0.995 1179 N CB -0.382 38.007 38.487 -0.163 0.000 1.324 1179 N HN 0.229 nan 8.380 nan 0.000 0.512 1180 F N 1.514 121.453 119.950 -0.018 0.000 2.396 1180 F HA 0.561 5.088 4.527 -0.001 0.000 0.343 1180 F C 0.902 176.708 175.800 0.010 0.000 1.104 1180 F CA -0.881 57.121 58.000 0.003 0.000 1.161 1180 F CB 1.209 40.203 39.000 -0.010 0.000 1.146 1180 F HN 0.298 nan 8.300 nan 0.000 0.522 1181 A N 2.818 125.801 122.820 0.272 0.000 2.350 1181 A HA 0.868 5.188 4.320 -0.000 0.000 0.324 1181 A C -1.347 176.311 177.584 0.123 0.000 1.118 1181 A CA -0.661 51.464 52.037 0.147 0.000 0.783 1181 A CB 1.372 20.442 19.000 0.117 0.000 1.236 1181 A HN 0.538 nan 8.150 nan 0.000 0.457 1182 V N 1.593 121.538 119.914 0.051 0.000 2.686 1182 V HA 0.539 4.658 4.120 -0.000 0.000 0.306 1182 V C -0.553 175.529 176.094 -0.020 0.000 1.065 1182 V CA -0.430 61.875 62.300 0.009 0.000 0.894 1182 V CB 1.799 33.596 31.823 -0.044 0.000 1.004 1182 V HN 0.992 nan 8.190 nan 0.000 0.424 1183 Q N 4.275 124.075 119.800 0.001 0.000 2.290 1183 Q HA 0.701 5.041 4.340 -0.000 0.000 0.269 1183 Q C -1.731 174.259 176.000 -0.018 0.000 1.016 1183 Q CA -0.454 55.335 55.803 -0.023 0.000 0.754 1183 Q CB 1.759 30.514 28.738 0.029 0.000 1.247 1183 Q HN 0.781 nan 8.270 nan 0.000 0.451 1184 I N 2.551 123.035 120.570 -0.144 0.000 2.404 1184 I HA 0.473 4.642 4.170 -0.000 0.000 0.293 1184 I C -0.964 175.096 176.117 -0.096 0.000 0.992 1184 I CA -0.862 60.369 61.300 -0.116 0.000 1.149 1184 I CB 1.914 39.726 38.000 -0.312 0.000 1.315 1184 I HN 0.534 nan 8.210 nan 0.000 0.446 1185 D N 5.027 125.471 120.400 0.073 0.000 2.696 1185 D HA 0.711 5.350 4.640 -0.000 0.000 0.251 1185 D C -0.930 175.465 176.300 0.160 0.000 1.188 1185 D CA -0.152 53.828 54.000 -0.034 0.000 0.876 1185 D CB 2.205 42.944 40.800 -0.102 0.000 1.334 1185 D HN 0.682 nan 8.370 nan 0.000 0.540 1186 A N 2.401 125.241 122.820 0.034 0.000 2.408 1186 A HA 0.648 4.968 4.320 -0.000 0.000 0.295 1186 A C -1.525 176.209 177.584 0.250 0.000 1.040 1186 A CA -0.654 51.526 52.037 0.239 0.000 0.707 1186 A CB 0.867 20.058 19.000 0.318 0.000 1.235 1186 A HN 0.568 nan 8.150 nan 0.000 0.418 1187 L N 2.009 123.517 121.223 0.476 0.000 2.325 1187 L HA 0.583 4.922 4.340 -0.000 0.000 0.281 1187 L C -0.013 177.033 176.870 0.293 0.000 1.004 1187 L CA -0.313 54.891 54.840 0.605 0.000 0.823 1187 L CB 1.359 43.977 42.059 0.931 0.000 1.236 1187 L HN 0.844 nan 8.230 nan 0.000 0.415 1188 E N 5.755 126.057 120.200 0.170 0.000 2.146 1188 E HA 0.436 4.786 4.350 -0.000 0.000 0.282 1188 E C -1.569 175.066 176.600 0.059 0.000 0.989 1188 E CA -0.549 55.841 56.400 -0.017 0.000 0.799 1188 E CB 1.020 30.655 29.700 -0.109 0.000 1.088 1188 E HN 0.608 nan 8.360 nan 0.000 0.397 1189 L N 3.889 125.156 121.223 0.073 0.000 2.334 1189 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 1189 L C -0.664 176.206 176.870 -0.001 0.000 1.013 1189 L CA -1.247 53.612 54.840 0.031 0.000 0.816 1189 L CB 2.051 44.109 42.059 -0.002 0.000 1.278 1189 L HN 0.355 nan 8.230 nan 0.000 0.431 1190 V N 3.523 123.393 119.914 -0.073 0.000 2.328 1190 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 1190 V C -0.082 175.833 176.094 -0.298 0.000 1.021 1190 V CA -0.466 61.741 62.300 -0.155 0.000 0.838 1190 V CB 1.775 33.524 31.823 -0.123 0.000 0.999 1190 V HN 0.419 nan 8.190 nan 0.000 0.447 1191 V N 5.199 124.765 119.914 -0.579 0.000 2.581 1191 V HA 0.524 4.644 4.120 -0.000 0.000 0.303 1191 V C -0.032 175.698 176.094 -0.607 0.000 1.041 1191 V CA -1.002 60.827 62.300 -0.785 0.000 0.907 1191 V CB 1.889 32.903 31.823 -1.349 0.000 0.994 1191 V HN 0.822 nan 8.190 nan 0.000 0.442 1192 K N 2.948 123.157 120.400 -0.319 0.000 2.156 1192 K HA 0.428 4.748 4.320 -0.000 0.000 0.254 1192 K C -0.019 176.528 176.600 -0.089 0.000 0.950 1192 K CA -0.803 55.260 56.287 -0.375 0.000 0.849 1192 K CB 1.343 33.532 32.500 -0.518 0.000 1.100 1192 K HN 0.691 nan 8.250 nan 0.000 0.434 1193 K N 1.965 122.326 120.400 -0.065 0.000 2.491 1193 K HA -0.052 4.268 4.320 -0.000 0.000 0.279 1193 K C 0.338 176.959 176.600 0.034 0.000 1.026 1193 K CA 1.596 57.920 56.287 0.061 0.000 1.070 1193 K CB -0.128 32.362 32.500 -0.017 0.000 0.887 1193 K HN 0.875 nan 8.250 nan 0.000 0.481 1194 G N 3.684 112.544 108.800 0.098 0.000 2.184 1194 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.206 1194 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.206 1194 G C -0.236 174.732 174.900 0.113 0.000 0.995 1194 G CA -0.159 44.982 45.100 0.069 0.000 0.651 1194 G HN 0.629 nan 8.290 nan 0.000 0.511 1195 F N 2.338 122.305 119.950 0.029 0.000 2.471 1195 F HA 0.628 5.155 4.527 -0.000 0.000 0.353 1195 F C 0.412 176.233 175.800 0.035 0.000 1.113 1195 F CA -0.054 57.961 58.000 0.024 0.000 1.262 1195 F CB 0.644 39.645 39.000 0.003 0.000 1.146 1195 F HN 0.015 nan 8.300 nan 0.000 0.578 1196 K N 5.199 125.044 120.400 -0.925 0.000 2.507 1196 K HA 0.608 4.927 4.320 -0.000 0.000 0.251 1196 K C -0.965 175.008 176.600 -1.046 0.000 0.943 1196 K CA -1.059 54.801 56.287 -0.711 0.000 0.794 1196 K CB 1.850 34.163 32.500 -0.312 0.000 1.188 1196 K HN 0.734 nan 8.250 nan 0.000 0.428 1197 A N 4.349 126.756 122.820 -0.689 0.000 2.477 1197 A HA 0.267 4.586 4.320 -0.000 0.000 0.246 1197 A C -1.588 175.883 177.584 -0.188 0.000 1.078 1197 A CA -0.703 51.106 52.037 -0.381 0.000 0.770 1197 A CB -0.570 18.460 19.000 0.050 0.000 1.011 1197 A HN 0.506 nan 8.150 nan 0.000 0.494 1198 P HA 0.000 nan 4.420 nan 0.000 0.216 1198 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 1198 P CB 0.000 31.731 31.700 0.052 0.000 0.726