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 1iy9_1_B DATA FIRST_RESID 1002 DATA SEQUENCE SELWYTEKQT KNFGITMKVN KTLHTEQTEF QHLEMVETEE FGNMLFLDGM DATA SEQUENCE VMTSEKDEFV YHEMVAHVPL FTHPNPEHVL VVGGGDGGVI REILKHPSVK DATA SEQUENCE KATLVDIDGK VIEYSKKFLP SIAGKLDDPR VDVQVDDGFM HIAKSENQYD DATA SEQUENCE VIMVDSTEPV GPAVNLFTKG FYAGIAKALK EDGIFVAQTD NPWFTPELIT DATA SEQUENCE NVQRDVKEIF PITKLYTANI PTYPSGLWTF TIGSKKYDPL AVEDSRFFDI DATA SEQUENCE ETKYYTKDIH KAAFVLPKFV SDLI 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 1002 S HA 0.000 nan 4.470 nan 0.000 0.327 1002 S C 0.000 174.651 174.600 0.085 0.000 1.055 1002 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1002 S CB 0.000 63.202 63.200 0.003 0.000 0.593 1003 E N 3.493 123.770 120.200 0.129 0.000 3.406 1003 E HA 0.267 4.617 4.350 -0.000 0.000 0.210 1003 E C -1.041 175.744 176.600 0.308 0.000 1.167 1003 E CA -0.427 56.150 56.400 0.295 0.000 1.132 1003 E CB 1.028 30.885 29.700 0.263 0.000 1.309 1003 E HN 0.496 nan 8.360 nan 0.000 0.424 1004 L N 1.437 122.727 121.223 0.111 0.000 2.262 1004 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 1004 L C -1.494 175.341 176.870 -0.060 0.000 1.035 1004 L CA -0.354 54.519 54.840 0.055 0.000 0.820 1004 L CB 0.281 42.322 42.059 -0.031 0.000 1.204 1004 L HN 0.081 nan 8.230 nan 0.000 0.424 1005 W N 4.403 125.695 121.300 -0.014 0.000 2.819 1005 W HA 0.418 5.078 4.660 0.000 0.000 0.337 1005 W C -1.245 175.272 176.519 -0.004 0.000 1.077 1005 W CA -0.502 56.852 57.345 0.015 0.000 1.226 1005 W CB 1.260 30.724 29.460 0.006 0.000 1.419 1005 W HN 0.366 nan 8.180 nan 0.000 0.502 1006 Y N 2.139 122.507 120.300 0.115 0.000 2.331 1006 Y HA 0.545 5.095 4.550 -0.000 0.000 0.338 1006 Y C -0.007 175.925 175.900 0.054 0.000 0.976 1006 Y CA -0.239 57.841 58.100 -0.032 0.000 1.137 1006 Y CB 1.088 39.416 38.460 -0.220 0.000 1.172 1006 Y HN 0.218 nan 8.280 nan 0.000 0.478 1007 T N 5.971 120.630 114.554 0.175 0.000 2.823 1007 T HA 0.205 4.555 4.350 -0.000 0.000 0.279 1007 T C -1.057 173.763 174.700 0.200 0.000 0.998 1007 T CA -0.761 61.443 62.100 0.174 0.000 0.994 1007 T CB 1.183 70.073 68.868 0.036 0.000 0.960 1007 T HN 0.600 nan 8.240 nan 0.000 0.448 1008 E N 2.531 122.839 120.200 0.180 0.000 2.145 1008 E HA 0.182 4.532 4.350 -0.000 0.000 0.262 1008 E C -0.616 176.000 176.600 0.026 0.000 0.883 1008 E CA -0.866 55.625 56.400 0.151 0.000 0.748 1008 E CB 0.507 30.319 29.700 0.186 0.000 1.140 1008 E HN 0.228 nan 8.360 nan 0.000 0.417 1009 K N 3.933 124.339 120.400 0.011 0.000 2.171 1009 K HA 0.064 4.384 4.320 -0.000 0.000 0.274 1009 K C 0.590 177.181 176.600 -0.015 0.000 1.110 1009 K CA 0.114 56.382 56.287 -0.032 0.000 0.952 1009 K CB 0.529 33.015 32.500 -0.022 0.000 1.309 1009 K HN 0.621 nan 8.250 nan 0.000 0.414 1010 Q N 0.197 119.975 119.800 -0.037 0.000 2.437 1010 Q HA -0.038 4.302 4.340 -0.000 0.000 0.210 1010 Q C 0.016 176.009 176.000 -0.010 0.000 0.972 1010 Q CA 0.815 56.628 55.803 0.018 0.000 0.903 1010 Q CB 0.312 29.089 28.738 0.066 0.000 0.967 1010 Q HN 0.369 nan 8.270 nan 0.000 0.486 1011 T N -1.685 112.834 114.554 -0.057 0.000 2.802 1011 T HA 0.170 4.520 4.350 -0.000 0.000 0.311 1011 T C -0.071 174.607 174.700 -0.036 0.000 1.405 1011 T CA -0.802 61.249 62.100 -0.082 0.000 1.016 1011 T CB 1.657 70.379 68.868 -0.244 0.000 1.352 1011 T HN -0.140 nan 8.240 nan 0.000 0.498 1012 K N 0.823 121.211 120.400 -0.020 0.000 2.209 1012 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 1012 K C 0.978 177.573 176.600 -0.008 0.000 1.048 1012 K CA 1.037 57.318 56.287 -0.010 0.000 0.940 1012 K CB 0.087 32.586 32.500 -0.002 0.000 0.729 1012 K HN 0.314 nan 8.250 nan 0.000 0.451 1013 N N -0.552 118.146 118.700 -0.004 0.000 2.204 1013 N HA 0.075 4.815 4.740 -0.000 0.000 0.219 1013 N C -0.820 174.751 175.510 0.102 0.000 1.151 1013 N CA 0.090 53.154 53.050 0.024 0.000 0.867 1013 N CB 0.655 39.151 38.487 0.014 0.000 1.043 1013 N HN 0.001 nan 8.380 nan 0.000 0.516 1014 F N -0.083 119.780 119.950 -0.146 0.000 2.688 1014 F HA 0.616 5.143 4.527 -0.000 0.000 0.308 1014 F C -0.860 174.866 175.800 -0.124 0.000 1.117 1014 F CA -0.492 57.418 58.000 -0.150 0.000 0.976 1014 F CB 1.321 40.171 39.000 -0.251 0.000 1.291 1014 F HN -0.048 nan 8.300 nan 0.000 0.439 1015 G N 3.398 111.651 108.800 -0.911 0.000 2.488 1015 G HA2 0.553 4.513 3.960 -0.000 0.000 0.301 1015 G HA3 0.553 4.513 3.960 -0.000 0.000 0.301 1015 G C -1.999 172.528 174.900 -0.621 0.000 1.339 1015 G CA -0.379 44.334 45.100 -0.645 0.000 0.803 1015 G HN 1.046 nan 8.290 nan 0.000 0.482 1016 I N -2.191 118.214 120.570 -0.275 0.000 2.693 1016 I HA 0.875 5.045 4.170 -0.000 0.000 0.303 1016 I C -0.584 175.559 176.117 0.043 0.000 1.025 1016 I CA -0.905 60.328 61.300 -0.112 0.000 1.086 1016 I CB 2.590 40.570 38.000 -0.033 0.000 1.268 1016 I HN 0.540 nan 8.210 nan 0.000 0.440 1017 T N 5.021 119.662 114.554 0.145 0.000 2.937 1017 T HA 0.650 5.000 4.350 -0.000 0.000 0.297 1017 T C -0.903 174.106 174.700 0.514 0.000 0.991 1017 T CA -0.477 61.809 62.100 0.310 0.000 0.990 1017 T CB 0.966 69.951 68.868 0.196 0.000 0.991 1017 T HN 0.553 nan 8.240 nan 0.000 0.440 1018 M N 4.093 123.962 119.600 0.448 0.000 2.336 1018 M HA 0.484 4.964 4.480 -0.000 0.000 0.342 1018 M C 0.020 176.240 176.300 -0.133 0.000 1.128 1018 M CA -0.474 54.973 55.300 0.246 0.000 1.016 1018 M CB 1.717 34.471 32.600 0.256 0.000 1.665 1018 M HN 0.337 nan 8.290 nan 0.000 0.445 1019 K N 2.402 122.366 120.400 -0.726 0.000 2.339 1019 K HA 0.448 4.768 4.320 -0.000 0.000 0.286 1019 K C -1.348 174.952 176.600 -0.500 0.000 1.050 1019 K CA -0.217 55.330 56.287 -1.233 0.000 0.956 1019 K CB 0.591 32.276 32.500 -1.358 0.000 0.990 1019 K HN 0.555 nan 8.250 nan 0.000 0.475 1020 V N 4.837 124.521 119.914 -0.382 0.000 2.472 1020 V HA 0.096 4.216 4.120 -0.000 0.000 0.290 1020 V C 0.748 176.751 176.094 -0.152 0.000 1.037 1020 V CA -0.697 61.504 62.300 -0.165 0.000 0.908 1020 V CB 1.522 33.309 31.823 -0.059 0.000 0.985 1020 V HN 0.808 nan 8.190 nan 0.000 0.454 1021 N N 2.941 121.579 118.700 -0.103 0.000 2.368 1021 N HA 0.083 4.823 4.740 -0.000 0.000 0.176 1021 N C 0.236 175.711 175.510 -0.058 0.000 1.021 1021 N CA 0.544 53.546 53.050 -0.080 0.000 0.888 1021 N CB 0.258 38.707 38.487 -0.064 0.000 0.995 1021 N HN 0.854 nan 8.380 nan 0.000 0.437 1022 K N -1.666 118.702 120.400 -0.054 0.000 2.870 1022 K HA 0.146 4.466 4.320 -0.000 0.000 0.290 1022 K C -1.282 175.281 176.600 -0.062 0.000 1.070 1022 K CA -0.788 55.469 56.287 -0.050 0.000 0.843 1022 K CB 0.511 32.986 32.500 -0.042 0.000 1.475 1022 K HN -0.081 nan 8.250 nan 0.000 0.359 1023 T N -0.605 113.907 114.554 -0.070 0.000 2.909 1023 T HA 0.444 4.794 4.350 -0.000 0.000 0.286 1023 T C 0.932 175.540 174.700 -0.155 0.000 1.002 1023 T CA -0.936 61.105 62.100 -0.099 0.000 1.074 1023 T CB 0.886 69.703 68.868 -0.085 0.000 0.984 1023 T HN 0.579 nan 8.240 nan 0.000 0.495 1024 L N 0.129 121.191 121.223 -0.269 0.000 2.362 1024 L HA 0.380 4.720 4.340 -0.000 0.000 0.204 1024 L C 0.606 177.274 176.870 -0.335 0.000 1.060 1024 L CA 0.296 54.841 54.840 -0.492 0.000 0.827 1024 L CB 0.038 41.434 42.059 -1.106 0.000 1.027 1024 L HN 0.777 nan 8.230 nan 0.000 0.474 1025 H N -1.145 117.691 119.070 -0.391 0.000 3.087 1025 H HA 0.388 4.944 4.556 -0.000 0.000 0.348 1025 H C -1.482 173.702 175.328 -0.240 0.000 1.092 1025 H CA -0.511 55.355 56.048 -0.302 0.000 1.285 1025 H CB 1.765 31.266 29.762 -0.434 0.000 1.875 1025 H HN -0.260 nan 8.280 nan 0.000 0.512 1026 T N 4.438 118.565 114.554 -0.713 0.000 2.881 1026 T HA 0.410 4.760 4.350 -0.000 0.000 0.291 1026 T C -1.257 173.143 174.700 -0.501 0.000 0.990 1026 T CA -0.680 61.164 62.100 -0.427 0.000 0.976 1026 T CB 1.049 69.796 68.868 -0.201 0.000 0.970 1026 T HN 0.635 nan 8.240 nan 0.000 0.438 1027 E N 2.658 122.711 120.200 -0.245 0.000 2.363 1027 E HA 0.376 4.726 4.350 -0.000 0.000 0.281 1027 E C -1.593 175.104 176.600 0.162 0.000 0.953 1027 E CA -0.698 55.661 56.400 -0.069 0.000 0.778 1027 E CB 1.649 31.322 29.700 -0.044 0.000 1.220 1027 E HN 0.320 nan 8.360 nan 0.000 0.431 1028 Q N 2.201 122.085 119.800 0.139 0.000 2.360 1028 Q HA 0.345 4.685 4.340 -0.000 0.000 0.254 1028 Q C -1.058 175.004 176.000 0.103 0.000 0.975 1028 Q CA 0.023 55.908 55.803 0.138 0.000 0.912 1028 Q CB 1.562 30.305 28.738 0.007 0.000 1.212 1028 Q HN 0.531 nan 8.270 nan 0.000 0.452 1029 T N 2.905 117.537 114.554 0.131 0.000 2.862 1029 T HA 0.113 4.463 4.350 -0.000 0.000 0.276 1029 T C 0.615 175.307 174.700 -0.013 0.000 0.974 1029 T CA -0.558 61.610 62.100 0.112 0.000 0.966 1029 T CB 0.799 69.798 68.868 0.218 0.000 1.072 1029 T HN 0.590 nan 8.240 nan 0.000 0.538 1030 E N 0.201 120.297 120.200 -0.174 0.000 2.204 1030 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 1030 E C 1.081 177.303 176.600 -0.630 0.000 0.990 1030 E CA 1.417 57.520 56.400 -0.495 0.000 0.821 1030 E CB -0.242 28.928 29.700 -0.883 0.000 0.750 1030 E HN 0.640 nan 8.360 nan 0.000 0.477 1031 F N -0.120 119.871 119.950 0.068 0.000 2.602 1031 F HA 0.250 4.777 4.527 -0.000 0.000 0.284 1031 F C 1.115 176.960 175.800 0.075 0.000 1.111 1031 F CA -0.201 57.840 58.000 0.068 0.000 1.405 1031 F CB 0.455 39.496 39.000 0.069 0.000 1.121 1031 F HN -0.120 nan 8.300 nan 0.000 0.603 1032 Q N -0.957 118.993 119.800 0.250 0.000 2.782 1032 Q HA 0.225 4.565 4.340 -0.000 0.000 0.308 1032 Q C -1.677 174.456 176.000 0.222 0.000 0.883 1032 Q CA -0.950 54.977 55.803 0.206 0.000 0.755 1032 Q CB 1.567 30.425 28.738 0.199 0.000 1.454 1032 Q HN 0.062 nan 8.270 nan 0.000 0.452 1033 H N 1.404 120.525 119.070 0.085 0.000 2.640 1033 H HA 0.386 4.942 4.556 -0.000 0.000 0.297 1033 H C -1.146 174.232 175.328 0.084 0.000 1.073 1033 H CA -0.689 55.398 56.048 0.065 0.000 1.305 1033 H CB 0.581 30.371 29.762 0.047 0.000 1.404 1033 H HN 0.477 nan 8.280 nan 0.000 0.459 1034 L N 5.110 126.321 121.223 -0.020 0.000 2.292 1034 L HA 0.383 4.723 4.340 -0.000 0.000 0.284 1034 L C -0.715 176.008 176.870 -0.244 0.000 1.065 1034 L CA -0.089 54.717 54.840 -0.057 0.000 0.806 1034 L CB 0.535 42.651 42.059 0.094 0.000 1.175 1034 L HN 0.811 nan 8.230 nan 0.000 0.431 1035 E N 5.945 126.048 120.200 -0.161 0.000 2.409 1035 E HA 0.277 4.627 4.350 -0.000 0.000 0.259 1035 E C -0.866 175.728 176.600 -0.010 0.000 0.932 1035 E CA -0.536 55.775 56.400 -0.149 0.000 0.809 1035 E CB 1.849 31.442 29.700 -0.178 0.000 1.341 1035 E HN 0.497 nan 8.360 nan 0.000 0.405 1036 M N 2.799 122.368 119.600 -0.051 0.000 2.188 1036 M HA 0.444 4.924 4.480 -0.000 0.000 0.357 1036 M C -0.585 175.646 176.300 -0.117 0.000 1.204 1036 M CA -0.644 54.619 55.300 -0.061 0.000 1.095 1036 M CB 1.385 33.922 32.600 -0.106 0.000 1.604 1036 M HN 0.278 nan 8.290 nan 0.000 0.464 1037 V N 2.502 122.388 119.914 -0.047 0.000 3.007 1037 V HA 0.361 4.481 4.120 -0.000 0.000 0.311 1037 V C -0.471 175.603 176.094 -0.034 0.000 1.120 1037 V CA -0.981 61.299 62.300 -0.033 0.000 0.980 1037 V CB 2.542 34.414 31.823 0.082 0.000 1.033 1037 V HN 0.786 nan 8.190 nan 0.000 0.429 1038 E N 2.306 122.478 120.200 -0.047 0.000 2.081 1038 E HA 0.450 4.800 4.350 -0.000 0.000 0.276 1038 E C -0.368 176.224 176.600 -0.014 0.000 0.950 1038 E CA -0.343 56.040 56.400 -0.028 0.000 0.776 1038 E CB 1.246 30.922 29.700 -0.039 0.000 1.094 1038 E HN 0.879 nan 8.360 nan 0.000 0.402 1039 T N 1.110 115.672 114.554 0.013 0.000 2.928 1039 T HA 0.163 4.513 4.350 -0.000 0.000 0.284 1039 T C 0.897 175.575 174.700 -0.036 0.000 1.008 1039 T CA -0.709 61.392 62.100 0.002 0.000 1.057 1039 T CB 1.726 70.650 68.868 0.093 0.000 1.018 1039 T HN 0.489 nan 8.240 nan 0.000 0.493 1040 E N 0.510 120.651 120.200 -0.099 0.000 2.158 1040 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 1040 E C 1.856 178.371 176.600 -0.142 0.000 0.982 1040 E CA 1.146 57.476 56.400 -0.115 0.000 0.823 1040 E CB -0.145 29.465 29.700 -0.150 0.000 0.766 1040 E HN 0.803 nan 8.360 nan 0.000 0.468 1041 E N -0.882 119.198 120.200 -0.201 0.000 2.051 1041 E HA -0.008 4.342 4.350 -0.000 0.000 0.189 1041 E C 0.804 177.057 176.600 -0.578 0.000 0.979 1041 E CA 1.102 57.241 56.400 -0.434 0.000 0.803 1041 E CB -0.169 29.162 29.700 -0.614 0.000 0.761 1041 E HN 0.371 nan 8.360 nan 0.000 0.451 1042 F N -0.559 119.369 119.950 -0.036 0.000 2.661 1042 F HA 0.447 4.973 4.527 -0.000 0.000 0.306 1042 F C 1.166 176.949 175.800 -0.028 0.000 1.094 1042 F CA 0.153 58.132 58.000 -0.035 0.000 1.254 1042 F CB 0.860 39.819 39.000 -0.067 0.000 1.040 1042 F HN 0.213 nan 8.300 nan 0.000 0.562 1043 G N 0.847 109.701 108.800 0.091 0.000 2.593 1043 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.237 1043 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.237 1043 G C -0.509 174.429 174.900 0.064 0.000 1.312 1043 G CA -0.917 44.223 45.100 0.067 0.000 0.896 1043 G HN 0.153 nan 8.290 nan 0.000 0.574 1044 N N 0.425 119.157 118.700 0.054 0.000 2.492 1044 N HA 0.455 5.195 4.740 -0.000 0.000 0.262 1044 N C 0.310 175.822 175.510 0.003 0.000 1.202 1044 N CA 0.551 53.620 53.050 0.032 0.000 0.926 1044 N CB 1.033 39.559 38.487 0.066 0.000 1.078 1044 N HN 0.751 nan 8.380 nan 0.000 0.454 1045 M N 2.154 121.729 119.600 -0.042 0.000 2.386 1045 M HA 0.380 4.860 4.480 -0.000 0.000 0.293 1045 M C -1.796 174.388 176.300 -0.193 0.000 1.120 1045 M CA -1.032 54.162 55.300 -0.177 0.000 0.909 1045 M CB 1.765 34.209 32.600 -0.260 0.000 1.661 1045 M HN 0.392 nan 8.290 nan 0.000 0.452 1046 L N 4.711 125.773 121.223 -0.269 0.000 2.296 1046 L HA 0.684 5.024 4.340 -0.000 0.000 0.286 1046 L C -2.094 174.568 176.870 -0.346 0.000 1.023 1046 L CA 0.173 54.912 54.840 -0.169 0.000 0.812 1046 L CB 1.104 43.121 42.059 -0.069 0.000 1.223 1046 L HN 0.637 nan 8.230 nan 0.000 0.421 1047 F N 5.344 125.179 119.950 -0.192 0.000 2.495 1047 F HA 0.626 5.153 4.527 -0.000 0.000 0.327 1047 F C -0.517 175.202 175.800 -0.135 0.000 1.103 1047 F CA -0.539 57.333 58.000 -0.215 0.000 0.949 1047 F CB 1.756 40.553 39.000 -0.339 0.000 1.142 1047 F HN 0.228 nan 8.300 nan 0.000 0.457 1048 L N 3.221 124.497 121.223 0.087 0.000 2.376 1048 L HA 0.389 4.729 4.340 -0.000 0.000 0.275 1048 L C -0.780 176.153 176.870 0.104 0.000 0.987 1048 L CA -0.826 54.057 54.840 0.072 0.000 0.828 1048 L CB 1.601 43.686 42.059 0.043 0.000 1.249 1048 L HN 0.602 nan 8.230 nan 0.000 0.409 1049 D N 3.307 123.790 120.400 0.137 0.000 2.708 1049 D HA -0.189 4.451 4.640 -0.000 0.000 0.236 1049 D C 1.194 177.593 176.300 0.165 0.000 1.146 1049 D CA 1.549 55.647 54.000 0.164 0.000 0.662 1049 D CB -0.627 40.250 40.800 0.127 0.000 1.059 1049 D HN 1.123 nan 8.370 nan 0.000 0.428 1050 G N -1.192 107.732 108.800 0.206 0.000 2.189 1050 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.267 1050 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.267 1050 G C 0.362 175.434 174.900 0.288 0.000 0.975 1050 G CA 0.831 46.085 45.100 0.256 0.000 0.644 1050 G HN 0.462 nan 8.290 nan 0.000 0.537 1051 M N 0.557 120.291 119.600 0.222 0.000 2.364 1051 M HA 0.516 4.996 4.480 -0.000 0.000 0.334 1051 M C 0.502 176.811 176.300 0.016 0.000 1.107 1051 M CA -0.963 54.412 55.300 0.126 0.000 0.988 1051 M CB 2.444 35.050 32.600 0.010 0.000 1.673 1051 M HN -0.113 nan 8.290 nan 0.000 0.441 1052 V N 3.418 123.230 119.914 -0.170 0.000 2.540 1052 V HA -0.086 4.034 4.120 -0.000 0.000 0.297 1052 V C 0.692 176.549 176.094 -0.395 0.000 1.024 1052 V CA 0.297 62.264 62.300 -0.555 0.000 1.105 1052 V CB 0.693 32.229 31.823 -0.479 0.000 0.938 1052 V HN 0.932 nan 8.190 nan 0.000 0.482 1053 M N 4.358 123.722 119.600 -0.392 0.000 2.755 1053 M HA 0.207 4.687 4.480 -0.000 0.000 0.247 1053 M C 0.764 176.929 176.300 -0.225 0.000 1.275 1053 M CA 1.505 56.654 55.300 -0.252 0.000 1.252 1053 M CB 0.519 33.011 32.600 -0.179 0.000 1.215 1053 M HN 0.876 nan 8.290 nan 0.000 0.527 1054 T N -2.100 112.292 114.554 -0.270 0.000 2.762 1054 T HA 0.738 5.088 4.350 -0.000 0.000 0.301 1054 T C -0.799 173.736 174.700 -0.276 0.000 1.299 1054 T CA -0.398 61.542 62.100 -0.267 0.000 1.005 1054 T CB 1.227 70.028 68.868 -0.113 0.000 1.377 1054 T HN 0.428 nan 8.240 nan 0.000 0.504 1055 S N -1.027 114.538 115.700 -0.224 0.000 2.579 1055 S HA 0.492 4.962 4.470 -0.000 0.000 0.272 1055 S C 0.403 174.989 174.600 -0.023 0.000 1.141 1055 S CA -0.907 57.209 58.200 -0.140 0.000 0.843 1055 S CB 1.882 64.963 63.200 -0.198 0.000 1.122 1055 S HN 0.787 nan 8.310 nan 0.000 0.468 1056 E N 0.953 121.185 120.200 0.052 0.000 2.110 1056 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 1056 E C 1.676 178.364 176.600 0.147 0.000 0.988 1056 E CA 1.122 57.583 56.400 0.101 0.000 0.804 1056 E CB -0.111 29.649 29.700 0.101 0.000 0.745 1056 E HN 0.690 nan 8.360 nan 0.000 0.458 1057 K N 0.909 121.416 120.400 0.177 0.000 2.097 1057 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 1057 K C 1.242 177.974 176.600 0.219 0.000 1.050 1057 K CA 1.685 58.117 56.287 0.243 0.000 0.938 1057 K CB 0.233 32.922 32.500 0.315 0.000 0.718 1057 K HN 0.111 nan 8.250 nan 0.000 0.442 1058 D N -0.417 119.988 120.400 0.008 0.000 2.479 1058 D HA -0.064 4.576 4.640 -0.000 0.000 0.218 1058 D C 0.898 176.877 176.300 -0.534 0.000 1.177 1058 D CA 0.062 53.860 54.000 -0.338 0.000 0.830 1058 D CB 0.267 40.857 40.800 -0.349 0.000 1.014 1058 D HN 0.305 nan 8.370 nan 0.000 0.503 1059 E N 1.087 121.132 120.200 -0.259 0.000 2.209 1059 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 1059 E C 1.802 178.256 176.600 -0.242 0.000 0.993 1059 E CA 1.251 57.489 56.400 -0.270 0.000 0.819 1059 E CB -1.440 28.277 29.700 0.030 0.000 0.745 1059 E HN 0.461 nan 8.360 nan 0.000 0.477 1060 F N 0.419 120.363 119.950 -0.010 0.000 2.202 1060 F HA -0.083 4.444 4.527 -0.000 0.000 0.301 1060 F C 1.817 177.607 175.800 -0.017 0.000 1.082 1060 F CA 0.762 58.798 58.000 0.060 0.000 1.313 1060 F CB -0.930 38.140 39.000 0.118 0.000 1.024 1060 F HN -0.074 nan 8.300 nan 0.000 0.495 1061 V N 0.559 120.150 119.914 -0.539 0.000 2.223 1061 V HA -0.317 3.803 4.120 -0.000 0.000 0.244 1061 V C 2.350 178.244 176.094 -0.333 0.000 1.045 1061 V CA 2.308 64.288 62.300 -0.534 0.000 1.000 1061 V CB -1.234 30.118 31.823 -0.785 0.000 0.635 1061 V HN 0.509 nan 8.190 nan 0.000 0.445 1062 Y N 0.637 120.661 120.300 -0.461 0.000 2.097 1062 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 1062 Y C 2.831 178.616 175.900 -0.191 0.000 1.152 1062 Y CA 2.307 60.232 58.100 -0.292 0.000 1.136 1062 Y CB -0.411 37.795 38.460 -0.423 0.000 0.975 1062 Y HN 0.372 nan 8.280 nan 0.000 0.498 1063 H N 0.120 119.228 119.070 0.063 0.000 2.352 1063 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 1063 H C 2.117 177.348 175.328 -0.161 0.000 1.097 1063 H CA 1.892 57.933 56.048 -0.012 0.000 1.311 1063 H CB -0.475 29.328 29.762 0.068 0.000 1.377 1063 H HN 0.563 nan 8.280 nan 0.000 0.504 1064 E N -0.201 120.026 120.200 0.044 0.000 2.072 1064 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 1064 E C 2.173 178.706 176.600 -0.112 0.000 0.985 1064 E CA 0.639 57.046 56.400 0.012 0.000 0.801 1064 E CB 0.101 30.014 29.700 0.354 0.000 0.750 1064 E HN 0.236 nan 8.360 nan 0.000 0.452 1065 M N 0.311 119.822 119.600 -0.148 0.000 2.319 1065 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 1065 M C 2.308 178.348 176.300 -0.433 0.000 1.068 1065 M CA 0.856 56.024 55.300 -0.219 0.000 1.118 1065 M CB -0.362 32.057 32.600 -0.302 0.000 1.395 1065 M HN 0.030 nan 8.290 nan 0.000 0.435 1066 V N 0.227 119.785 119.914 -0.594 0.000 2.453 1066 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 1066 V C 2.545 178.452 176.094 -0.311 0.000 1.048 1066 V CA 1.652 63.647 62.300 -0.509 0.000 1.049 1066 V CB -0.887 30.602 31.823 -0.558 0.000 0.672 1066 V HN 0.438 nan 8.190 nan 0.000 0.457 1067 A N -0.983 121.616 122.820 -0.368 0.000 1.850 1067 A HA -0.104 4.216 4.320 -0.000 0.000 0.212 1067 A C 2.085 179.418 177.584 -0.419 0.000 1.208 1067 A CA 1.035 52.819 52.037 -0.421 0.000 0.609 1067 A CB -0.714 17.955 19.000 -0.551 0.000 0.860 1067 A HN 0.588 nan 8.150 nan 0.000 0.448 1068 H N -0.262 118.638 119.070 -0.282 0.000 2.423 1068 H HA -0.043 4.513 4.556 -0.000 0.000 0.297 1068 H C 2.256 177.522 175.328 -0.104 0.000 1.075 1068 H CA 1.489 57.338 56.048 -0.331 0.000 1.342 1068 H CB -0.668 28.635 29.762 -0.765 0.000 1.395 1068 H HN 0.247 nan 8.280 nan 0.000 0.530 1069 V N 2.251 122.151 119.914 -0.023 0.000 2.270 1069 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 1069 V C -0.247 175.903 176.094 0.093 0.000 1.043 1069 V CA 2.107 64.407 62.300 0.000 0.000 1.014 1069 V CB -1.238 30.268 31.823 -0.529 0.000 0.645 1069 V HN 0.408 nan 8.190 nan 0.000 0.447 1070 P HA -0.090 nan 4.420 nan 0.000 0.220 1070 P C 1.922 179.242 177.300 0.033 0.000 1.152 1070 P CA 1.315 64.435 63.100 0.032 0.000 0.812 1070 P CB 0.071 31.761 31.700 -0.016 0.000 0.792 1071 L N -1.682 119.481 121.223 -0.100 0.000 2.017 1071 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 1071 L C 2.742 179.557 176.870 -0.092 0.000 1.073 1071 L CA 1.563 56.254 54.840 -0.249 0.000 0.745 1071 L CB -0.992 40.605 42.059 -0.770 0.000 0.894 1071 L HN -0.151 nan 8.230 nan 0.000 0.432 1072 F N -0.556 119.461 119.950 0.113 0.000 2.407 1072 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 1072 F C 2.555 178.317 175.800 -0.063 0.000 1.097 1072 F CA 0.969 58.975 58.000 0.011 0.000 1.422 1072 F CB -0.407 38.600 39.000 0.011 0.000 1.067 1072 F HN -0.013 nan 8.300 nan 0.000 0.539 1073 T N -2.297 112.414 114.554 0.263 0.000 2.867 1073 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 1073 T C 0.506 175.208 174.700 0.005 0.000 1.057 1073 T CA 0.852 63.049 62.100 0.163 0.000 1.136 1073 T CB -0.550 68.442 68.868 0.207 0.000 0.874 1073 T HN 0.185 nan 8.240 nan 0.000 0.466 1074 H N 2.486 121.507 119.070 -0.083 0.000 2.690 1074 H HA 0.145 4.701 4.556 -0.000 0.000 0.314 1074 H C -1.401 173.734 175.328 -0.322 0.000 1.069 1074 H CA -1.922 53.976 56.048 -0.249 0.000 1.436 1074 H CB 1.367 31.067 29.762 -0.103 0.000 1.462 1074 H HN -0.074 nan 8.280 nan 0.000 0.511 1075 P HA -0.169 nan 4.420 nan 0.000 0.220 1075 P C -0.428 176.844 177.300 -0.046 0.000 1.148 1075 P CA 1.220 64.129 63.100 -0.318 0.000 0.803 1075 P CB 0.523 31.944 31.700 -0.466 0.000 0.782 1076 N N -0.886 117.919 118.700 0.175 0.000 3.153 1076 N HA 0.163 4.903 4.740 -0.000 0.000 0.208 1076 N C -3.196 172.382 175.510 0.113 0.000 1.462 1076 N CA -1.002 52.132 53.050 0.141 0.000 0.754 1076 N CB 1.322 39.849 38.487 0.068 0.000 1.558 1076 N HN -0.153 nan 8.380 nan 0.000 0.605 1077 P HA 0.275 nan 4.420 nan 0.000 0.281 1077 P C -0.165 176.993 177.300 -0.236 0.000 1.252 1077 P CA 0.188 63.051 63.100 -0.395 0.000 0.778 1077 P CB 1.351 32.846 31.700 -0.341 0.000 0.895 1078 E N 0.623 120.658 120.200 -0.275 0.000 2.444 1078 E HA 0.063 4.413 4.350 -0.000 0.000 0.209 1078 E C -0.088 176.183 176.600 -0.547 0.000 0.806 1078 E CA 0.122 56.294 56.400 -0.380 0.000 1.240 1078 E CB 0.325 29.757 29.700 -0.445 0.000 1.238 1078 E HN 0.563 nan 8.360 nan 0.000 0.591 1079 H N 0.754 119.822 119.070 -0.004 0.000 2.708 1079 H HA 0.407 4.963 4.556 -0.000 0.000 0.320 1079 H C -0.885 174.547 175.328 0.173 0.000 0.991 1079 H CA -0.357 55.743 56.048 0.087 0.000 1.243 1079 H CB 1.540 31.335 29.762 0.056 0.000 1.446 1079 H HN -0.142 nan 8.280 nan 0.000 0.502 1080 V N 4.349 124.394 119.914 0.218 0.000 2.680 1080 V HA 0.285 4.405 4.120 -0.000 0.000 0.309 1080 V C -0.375 175.681 176.094 -0.063 0.000 1.052 1080 V CA -0.873 61.468 62.300 0.068 0.000 0.908 1080 V CB 2.687 34.476 31.823 -0.057 0.000 1.001 1080 V HN 0.427 nan 8.190 nan 0.000 0.431 1081 L N 5.163 126.192 121.223 -0.324 0.000 2.362 1081 L HA 0.786 5.126 4.340 -0.000 0.000 0.275 1081 L C -0.840 175.856 176.870 -0.290 0.000 0.998 1081 L CA -0.129 54.392 54.840 -0.532 0.000 0.820 1081 L CB 2.009 43.363 42.059 -1.176 0.000 1.270 1081 L HN 0.435 nan 8.230 nan 0.000 0.415 1082 V N 5.792 125.570 119.914 -0.228 0.000 2.378 1082 V HA 0.488 4.608 4.120 -0.000 0.000 0.288 1082 V C -0.458 175.541 176.094 -0.159 0.000 1.016 1082 V CA -0.673 61.541 62.300 -0.143 0.000 0.840 1082 V CB 1.720 33.480 31.823 -0.104 0.000 0.994 1082 V HN 0.526 nan 8.190 nan 0.000 0.431 1083 V N 4.250 124.090 119.914 -0.123 0.000 2.347 1083 V HA 0.696 4.816 4.120 -0.000 0.000 0.280 1083 V C 1.031 177.051 176.094 -0.122 0.000 1.021 1083 V CA 0.662 62.865 62.300 -0.161 0.000 0.847 1083 V CB 0.879 32.596 31.823 -0.178 0.000 0.990 1083 V HN 1.202 nan 8.190 nan 0.000 0.444 1084 G N 4.206 112.922 108.800 -0.139 0.000 2.137 1084 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.237 1084 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.237 1084 G C 0.590 175.474 174.900 -0.028 0.000 1.002 1084 G CA -0.103 44.941 45.100 -0.093 0.000 0.702 1084 G HN 1.351 nan 8.290 nan 0.000 0.515 1085 G N 0.008 108.789 108.800 -0.031 0.000 4.178 1085 G HA2 0.545 4.505 3.960 -0.000 0.000 0.287 1085 G HA3 0.545 4.505 3.960 -0.000 0.000 0.287 1085 G C 1.361 176.246 174.900 -0.026 0.000 1.293 1085 G CA 0.793 45.894 45.100 0.002 0.000 1.393 1085 G HN 1.119 nan 8.290 nan 0.000 0.623 1086 G N 1.601 110.386 108.800 -0.025 0.000 2.547 1086 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.221 1086 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.221 1086 G C 1.331 176.220 174.900 -0.018 0.000 1.140 1086 G CA 1.465 46.550 45.100 -0.024 0.000 0.760 1086 G HN 0.618 nan 8.290 nan 0.000 0.583 1087 D N -0.856 119.541 120.400 -0.007 0.000 2.350 1087 D HA 0.229 4.869 4.640 -0.000 0.000 0.216 1087 D C 1.891 178.152 176.300 -0.066 0.000 0.968 1087 D CA 1.025 55.019 54.000 -0.010 0.000 0.894 1087 D CB -0.483 40.333 40.800 0.026 0.000 0.909 1087 D HN 0.572 nan 8.370 nan 0.000 0.520 1088 G N -0.481 108.264 108.800 -0.092 0.000 2.168 1088 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.263 1088 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.263 1088 G C 1.153 175.924 174.900 -0.216 0.000 0.977 1088 G CA 0.368 45.395 45.100 -0.122 0.000 0.659 1088 G HN 0.638 nan 8.290 nan 0.000 0.533 1089 G N -0.248 108.291 108.800 -0.434 0.000 2.408 1089 G HA2 0.054 4.014 3.960 -0.000 0.000 0.217 1089 G HA3 0.054 4.014 3.960 -0.000 0.000 0.217 1089 G C 1.742 176.321 174.900 -0.534 0.000 1.150 1089 G CA 1.870 46.458 45.100 -0.853 0.000 0.776 1089 G HN 0.887 nan 8.290 nan 0.000 0.542 1090 V N 1.471 121.197 119.914 -0.315 0.000 2.427 1090 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 1090 V C 2.761 178.773 176.094 -0.137 0.000 1.051 1090 V CA 0.823 63.047 62.300 -0.127 0.000 1.048 1090 V CB -0.284 31.517 31.823 -0.037 0.000 0.666 1090 V HN 0.258 nan 8.190 nan 0.000 0.456 1091 I N 0.124 120.619 120.570 -0.126 0.000 2.179 1091 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 1091 I C 2.664 178.737 176.117 -0.073 0.000 1.088 1091 I CA 1.596 62.840 61.300 -0.094 0.000 1.357 1091 I CB -1.174 36.777 38.000 -0.082 0.000 1.051 1091 I HN 0.332 nan 8.210 nan 0.000 0.409 1092 R N 1.043 121.495 120.500 -0.080 0.000 2.117 1092 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 1092 R C 1.898 178.205 176.300 0.010 0.000 1.143 1092 R CA 1.530 57.610 56.100 -0.033 0.000 0.968 1092 R CB 0.005 30.281 30.300 -0.040 0.000 0.863 1092 R HN 0.389 nan 8.270 nan 0.000 0.444 1093 E N 0.318 120.506 120.200 -0.020 0.000 2.112 1093 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 1093 E C 2.154 178.777 176.600 0.039 0.000 0.979 1093 E CA 0.697 57.104 56.400 0.010 0.000 0.814 1093 E CB -0.194 29.387 29.700 -0.199 0.000 0.762 1093 E HN 0.432 nan 8.360 nan 0.000 0.460 1094 I N 1.127 121.655 120.570 -0.070 0.000 2.226 1094 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 1094 I C 2.219 178.360 176.117 0.040 0.000 1.100 1094 I CA 0.895 62.142 61.300 -0.089 0.000 1.374 1094 I CB -0.237 37.689 38.000 -0.124 0.000 1.057 1094 I HN 0.033 nan 8.210 nan 0.000 0.413 1095 L N 0.412 121.663 121.223 0.047 0.000 2.450 1095 L HA -0.165 4.175 4.340 -0.000 0.000 0.224 1095 L C 2.032 178.971 176.870 0.115 0.000 1.149 1095 L CA 0.974 55.852 54.840 0.062 0.000 0.816 1095 L CB -0.579 41.499 42.059 0.031 0.000 0.932 1095 L HN 0.217 nan 8.230 nan 0.000 0.449 1096 K N -1.104 119.419 120.400 0.204 0.000 2.486 1096 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 1096 K C 0.183 176.910 176.600 0.212 0.000 1.033 1096 K CA 0.325 56.742 56.287 0.217 0.000 1.004 1096 K CB 0.032 32.697 32.500 0.274 0.000 0.798 1096 K HN 0.404 nan 8.250 nan 0.000 0.495 1097 H N 0.671 119.805 119.070 0.107 0.000 2.597 1097 H HA 0.087 4.643 4.556 -0.000 0.000 0.303 1097 H C -1.968 173.348 175.328 -0.021 0.000 1.057 1097 H CA -1.992 54.119 56.048 0.106 0.000 1.261 1097 H CB 1.580 31.347 29.762 0.009 0.000 1.397 1097 H HN -0.078 nan 8.280 nan 0.000 0.461 1098 P HA -0.185 nan 4.420 nan 0.000 0.218 1098 P C 1.718 178.977 177.300 -0.069 0.000 1.148 1098 P CA 1.253 64.291 63.100 -0.104 0.000 0.822 1098 P CB 0.291 31.855 31.700 -0.226 0.000 0.784 1099 S N -1.427 114.244 115.700 -0.048 0.000 2.442 1099 S HA -0.066 4.404 4.470 -0.000 0.000 0.236 1099 S C 0.960 175.516 174.600 -0.073 0.000 1.007 1099 S CA 0.452 58.624 58.200 -0.048 0.000 0.965 1099 S CB -1.463 61.728 63.200 -0.014 0.000 0.773 1099 S HN -0.088 nan 8.310 nan 0.000 0.504 1100 V N 3.527 123.411 119.914 -0.050 0.000 2.421 1100 V HA 0.119 4.239 4.120 -0.000 0.000 0.271 1100 V C 1.252 177.293 176.094 -0.088 0.000 1.031 1100 V CA -0.125 62.122 62.300 -0.089 0.000 1.032 1100 V CB 0.653 32.442 31.823 -0.057 0.000 1.009 1100 V HN 0.411 nan 8.190 nan 0.000 0.477 1101 K N 3.770 124.080 120.400 -0.151 0.000 2.098 1101 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 1101 K C 0.721 177.313 176.600 -0.015 0.000 1.051 1101 K CA 0.743 56.973 56.287 -0.095 0.000 0.957 1101 K CB 0.409 32.823 32.500 -0.144 0.000 0.738 1101 K HN 0.515 nan 8.250 nan 0.000 0.447 1102 K N -0.053 120.353 120.400 0.010 0.000 2.550 1102 K HA 0.392 4.712 4.320 -0.000 0.000 0.252 1102 K C -2.060 174.595 176.600 0.093 0.000 0.943 1102 K CA -0.341 55.999 56.287 0.088 0.000 0.806 1102 K CB 2.222 34.829 32.500 0.178 0.000 1.289 1102 K HN 0.013 nan 8.250 nan 0.000 0.435 1103 A N 2.850 125.700 122.820 0.051 0.000 2.285 1103 A HA 0.469 4.789 4.320 -0.000 0.000 0.310 1103 A C -0.747 176.846 177.584 0.014 0.000 1.266 1103 A CA -0.530 51.519 52.037 0.021 0.000 0.832 1103 A CB 1.107 20.093 19.000 -0.025 0.000 1.163 1103 A HN 0.600 nan 8.150 nan 0.000 0.499 1104 T N 2.766 117.329 114.554 0.015 0.000 2.845 1104 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 1104 T C -0.492 174.135 174.700 -0.121 0.000 0.980 1104 T CA -0.063 62.022 62.100 -0.025 0.000 1.071 1104 T CB 0.897 69.784 68.868 0.031 0.000 0.941 1104 T HN 0.598 nan 8.240 nan 0.000 0.487 1105 L N 4.803 125.955 121.223 -0.118 0.000 2.325 1105 L HA 0.720 5.060 4.340 -0.000 0.000 0.281 1105 L C -1.243 175.527 176.870 -0.166 0.000 1.004 1105 L CA -0.581 54.177 54.840 -0.137 0.000 0.823 1105 L CB 1.417 43.419 42.059 -0.096 0.000 1.236 1105 L HN 0.436 nan 8.230 nan 0.000 0.415 1106 V N 4.901 124.687 119.914 -0.212 0.000 2.444 1106 V HA 0.583 4.703 4.120 -0.000 0.000 0.294 1106 V C -0.938 175.048 176.094 -0.180 0.000 1.022 1106 V CA -0.547 61.622 62.300 -0.218 0.000 0.850 1106 V CB 1.547 33.166 31.823 -0.340 0.000 0.992 1106 V HN 0.805 nan 8.190 nan 0.000 0.426 1107 D N 3.346 123.655 120.400 -0.150 0.000 2.964 1107 D HA 0.366 5.006 4.640 -0.000 0.000 0.234 1107 D C 0.895 177.081 176.300 -0.189 0.000 1.223 1107 D CA -0.469 53.436 54.000 -0.158 0.000 0.889 1107 D CB 2.429 43.161 40.800 -0.114 0.000 1.609 1107 D HN 0.448 nan 8.370 nan 0.000 0.523 1108 I N -0.143 120.252 120.570 -0.291 0.000 2.394 1108 I HA 0.010 4.180 4.170 -0.000 0.000 0.251 1108 I C 0.723 176.506 176.117 -0.558 0.000 1.136 1108 I CA 0.688 61.690 61.300 -0.495 0.000 1.425 1108 I CB -0.030 37.442 38.000 -0.881 0.000 1.079 1108 I HN 0.092 nan 8.210 nan 0.000 0.425 1109 D N 1.996 122.178 120.400 -0.362 0.000 2.428 1109 D HA 0.254 4.894 4.640 -0.000 0.000 0.221 1109 D C 1.191 177.504 176.300 0.021 0.000 1.123 1109 D CA -0.090 53.868 54.000 -0.071 0.000 0.869 1109 D CB 1.658 42.492 40.800 0.056 0.000 1.032 1109 D HN 0.214 nan 8.370 nan 0.000 0.506 1110 G N 3.189 112.028 108.800 0.065 0.000 2.471 1110 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 1110 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 1110 G C 1.422 176.349 174.900 0.045 0.000 1.125 1110 G CA 0.320 45.442 45.100 0.037 0.000 0.775 1110 G HN 0.407 nan 8.290 nan 0.000 0.548 1111 K N -0.211 120.262 120.400 0.122 0.000 2.288 1111 K HA 0.096 4.416 4.320 -0.000 0.000 0.201 1111 K C 2.423 179.153 176.600 0.218 0.000 1.048 1111 K CA 0.234 56.627 56.287 0.176 0.000 0.956 1111 K CB 0.066 32.758 32.500 0.320 0.000 0.746 1111 K HN 0.204 nan 8.250 nan 0.000 0.461 1112 V N 1.244 121.252 119.914 0.158 0.000 2.379 1112 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 1112 V C 1.999 178.140 176.094 0.079 0.000 1.044 1112 V CA 1.498 63.882 62.300 0.140 0.000 1.036 1112 V CB -0.235 31.639 31.823 0.084 0.000 0.664 1112 V HN 0.268 nan 8.190 nan 0.000 0.453 1113 I N 0.014 120.597 120.570 0.020 0.000 2.179 1113 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 1113 I C 2.586 178.661 176.117 -0.069 0.000 1.088 1113 I CA 1.959 63.244 61.300 -0.024 0.000 1.357 1113 I CB -0.355 37.620 38.000 -0.041 0.000 1.051 1113 I HN 0.423 nan 8.210 nan 0.000 0.409 1114 E N 0.810 120.930 120.200 -0.132 0.000 2.038 1114 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 1114 E C 2.160 178.515 176.600 -0.408 0.000 1.000 1114 E CA 1.768 57.975 56.400 -0.322 0.000 0.803 1114 E CB -0.205 29.200 29.700 -0.493 0.000 0.750 1114 E HN 0.541 nan 8.360 nan 0.000 0.448 1115 Y N 0.085 120.380 120.300 -0.008 0.000 2.516 1115 Y HA 0.002 4.552 4.550 -0.000 0.000 0.291 1115 Y C 2.580 178.537 175.900 0.094 0.000 1.131 1115 Y CA 0.633 58.761 58.100 0.047 0.000 1.281 1115 Y CB 0.332 38.882 38.460 0.151 0.000 1.013 1115 Y HN 0.045 nan 8.280 nan 0.000 0.554 1116 S N -0.228 115.555 115.700 0.138 0.000 2.395 1116 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 1116 S C 1.858 176.475 174.600 0.028 0.000 1.027 1116 S CA 0.762 59.023 58.200 0.102 0.000 0.965 1116 S CB -0.047 63.188 63.200 0.058 0.000 0.812 1116 S HN 0.386 nan 8.310 nan 0.000 0.482 1117 K N 1.286 121.661 120.400 -0.042 0.000 2.097 1117 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 1117 K C 2.206 178.731 176.600 -0.125 0.000 1.049 1117 K CA 1.028 57.266 56.287 -0.081 0.000 0.933 1117 K CB -0.089 32.343 32.500 -0.113 0.000 0.717 1117 K HN 0.204 nan 8.250 nan 0.000 0.442 1118 K N 0.004 120.280 120.400 -0.208 0.000 2.076 1118 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 1118 K C 1.372 177.678 176.600 -0.490 0.000 1.051 1118 K CA 1.190 57.226 56.287 -0.418 0.000 0.949 1118 K CB 0.150 32.264 32.500 -0.643 0.000 0.726 1118 K HN 0.034 nan 8.250 nan 0.000 0.443 1119 F N -0.195 119.796 119.950 0.068 0.000 2.720 1119 F HA 0.237 4.764 4.527 -0.000 0.000 0.301 1119 F C 0.501 176.330 175.800 0.048 0.000 1.103 1119 F CA -0.329 57.711 58.000 0.066 0.000 1.291 1119 F CB 0.812 39.866 39.000 0.091 0.000 1.086 1119 F HN -0.162 nan 8.300 nan 0.000 0.592 1120 L N 2.115 123.442 121.223 0.173 0.000 2.839 1120 L HA 0.242 4.582 4.340 -0.000 0.000 0.259 1120 L C -1.593 175.314 176.870 0.061 0.000 1.369 1120 L CA -1.156 53.753 54.840 0.115 0.000 0.845 1120 L CB 0.437 42.559 42.059 0.105 0.000 1.181 1120 L HN -0.190 nan 8.230 nan 0.000 0.529 1121 P HA -0.199 nan 4.420 nan 0.000 0.218 1121 P C 1.434 178.747 177.300 0.022 0.000 1.148 1121 P CA 1.401 64.508 63.100 0.013 0.000 0.822 1121 P CB 0.244 31.946 31.700 0.004 0.000 0.784 1122 S N -1.570 114.155 115.700 0.042 0.000 2.555 1122 S HA 0.004 4.474 4.470 -0.000 0.000 0.230 1122 S C 1.864 176.494 174.600 0.051 0.000 0.978 1122 S CA 0.474 58.703 58.200 0.049 0.000 0.934 1122 S CB -1.101 62.140 63.200 0.067 0.000 0.766 1122 S HN 0.146 nan 8.310 nan 0.000 0.533 1123 I N 0.184 120.778 120.570 0.039 0.000 3.565 1123 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 1123 I C 2.391 178.486 176.117 -0.036 0.000 1.193 1123 I CA 0.638 61.946 61.300 0.012 0.000 1.402 1123 I CB -0.118 37.907 38.000 0.042 0.000 1.284 1123 I HN 0.340 nan 8.210 nan 0.000 0.454 1124 A N 0.780 123.588 122.820 -0.019 0.000 2.275 1124 A HA 0.274 4.594 4.320 -0.000 0.000 0.212 1124 A C 2.072 179.636 177.584 -0.034 0.000 1.201 1124 A CA 0.701 52.717 52.037 -0.036 0.000 0.843 1124 A CB -0.780 18.203 19.000 -0.027 0.000 0.873 1124 A HN 0.397 nan 8.150 nan 0.000 0.492 1125 G N -0.116 108.671 108.800 -0.022 0.000 2.535 1125 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 1125 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 1125 G C 1.321 176.208 174.900 -0.021 0.000 1.122 1125 G CA 0.590 45.677 45.100 -0.021 0.000 0.769 1125 G HN 0.340 nan 8.290 nan 0.000 0.549 1126 K N -0.138 120.248 120.400 -0.024 0.000 2.358 1126 K HA 0.295 4.615 4.320 -0.000 0.000 0.197 1126 K C 2.071 178.654 176.600 -0.028 0.000 1.025 1126 K CA -0.207 56.067 56.287 -0.021 0.000 1.104 1126 K CB 0.270 32.760 32.500 -0.016 0.000 0.855 1126 K HN 0.337 nan 8.250 nan 0.000 0.531 1127 L N 1.510 122.711 121.223 -0.036 0.000 2.353 1127 L HA -0.184 4.156 4.340 -0.000 0.000 0.220 1127 L C 1.098 177.949 176.870 -0.033 0.000 1.133 1127 L CA 1.181 55.997 54.840 -0.039 0.000 0.798 1127 L CB -0.500 41.531 42.059 -0.047 0.000 0.922 1127 L HN 0.148 nan 8.230 nan 0.000 0.445 1128 D N -2.180 118.202 120.400 -0.030 0.000 2.340 1128 D HA -0.071 4.569 4.640 -0.000 0.000 0.220 1128 D C 0.675 176.964 176.300 -0.018 0.000 1.039 1128 D CA -0.111 53.873 54.000 -0.026 0.000 0.866 1128 D CB -0.306 40.477 40.800 -0.028 0.000 0.913 1128 D HN 0.115 nan 8.370 nan 0.000 0.523 1129 D N 1.379 121.769 120.400 -0.016 0.000 2.389 1129 D HA -0.001 4.639 4.640 -0.000 0.000 0.247 1129 D C -1.052 175.243 176.300 -0.007 0.000 1.128 1129 D CA -1.444 52.549 54.000 -0.011 0.000 0.884 1129 D CB 1.828 42.623 40.800 -0.009 0.000 1.194 1129 D HN -0.064 nan 8.370 nan 0.000 0.441 1130 P HA -0.134 nan 4.420 nan 0.000 0.219 1130 P C 0.982 178.285 177.300 0.005 0.000 1.146 1130 P CA 0.877 63.977 63.100 -0.000 0.000 0.808 1130 P CB 0.301 32.001 31.700 -0.000 0.000 0.779 1131 R N -0.402 120.100 120.500 0.004 0.000 2.307 1131 R HA 0.120 4.460 4.340 -0.000 0.000 0.199 1131 R C 0.434 176.741 176.300 0.011 0.000 1.000 1131 R CA 0.167 56.272 56.100 0.009 0.000 1.023 1131 R CB 0.022 30.324 30.300 0.002 0.000 0.908 1131 R HN 0.134 nan 8.270 nan 0.000 0.473 1132 V N 1.257 121.172 119.914 0.003 0.000 2.532 1132 V HA 0.119 4.239 4.120 -0.000 0.000 0.295 1132 V C -0.456 175.639 176.094 0.002 0.000 1.041 1132 V CA -0.809 61.489 62.300 -0.003 0.000 0.926 1132 V CB 1.766 33.578 31.823 -0.018 0.000 0.992 1132 V HN -0.015 nan 8.190 nan 0.000 0.457 1133 D N 3.413 123.815 120.400 0.004 0.000 2.446 1133 D HA 0.361 5.001 4.640 -0.000 0.000 0.251 1133 D C -0.756 175.535 176.300 -0.014 0.000 1.137 1133 D CA -0.242 53.763 54.000 0.008 0.000 0.890 1133 D CB 1.513 42.334 40.800 0.035 0.000 1.071 1133 D HN 0.241 nan 8.370 nan 0.000 0.528 1134 V N 4.398 124.299 119.914 -0.023 0.000 2.461 1134 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 1134 V C 0.218 176.293 176.094 -0.033 0.000 1.047 1134 V CA -0.217 62.059 62.300 -0.039 0.000 0.955 1134 V CB 1.133 32.932 31.823 -0.040 0.000 0.988 1134 V HN 0.490 nan 8.190 nan 0.000 0.471 1135 Q N 3.409 123.179 119.800 -0.051 0.000 2.310 1135 Q HA 0.478 4.818 4.340 -0.000 0.000 0.270 1135 Q C -1.207 174.764 176.000 -0.049 0.000 1.025 1135 Q CA -0.695 55.087 55.803 -0.035 0.000 0.772 1135 Q CB 2.760 31.482 28.738 -0.026 0.000 1.253 1135 Q HN 0.566 nan 8.270 nan 0.000 0.450 1136 V N 3.085 122.983 119.914 -0.028 0.000 2.322 1136 V HA 0.244 4.364 4.120 -0.000 0.000 0.258 1136 V C -0.453 175.627 176.094 -0.023 0.000 1.074 1136 V CA 0.145 62.424 62.300 -0.036 0.000 0.909 1136 V CB 0.330 32.147 31.823 -0.011 0.000 1.090 1136 V HN 0.753 nan 8.190 nan 0.000 0.486 1137 D N 1.886 122.256 120.400 -0.050 0.000 2.665 1137 D HA 0.165 4.805 4.640 -0.000 0.000 0.287 1137 D C 0.782 177.049 176.300 -0.054 0.000 1.266 1137 D CA -0.548 53.442 54.000 -0.017 0.000 0.830 1137 D CB 1.559 42.383 40.800 0.039 0.000 1.356 1137 D HN 0.279 nan 8.370 nan 0.000 0.437 1138 D N 0.169 120.566 120.400 -0.004 0.000 2.321 1138 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 1138 D C 1.258 177.520 176.300 -0.064 0.000 1.013 1138 D CA 3.497 57.498 54.000 0.001 0.000 0.863 1138 D CB -0.150 40.707 40.800 0.096 0.000 1.011 1138 D HN 0.722 nan 8.370 nan 0.000 0.457 1139 G N -0.992 107.802 108.800 -0.010 0.000 2.604 1139 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.205 1139 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.205 1139 G C 1.288 176.154 174.900 -0.056 0.000 1.186 1139 G CA 0.375 45.396 45.100 -0.132 0.000 0.753 1139 G HN 0.382 nan 8.290 nan 0.000 0.526 1140 F N 0.789 120.788 119.950 0.081 0.000 2.206 1140 F HA 0.227 4.754 4.527 -0.000 0.000 0.298 1140 F C 3.048 178.927 175.800 0.132 0.000 1.090 1140 F CA 1.495 59.551 58.000 0.093 0.000 1.323 1140 F CB -0.186 38.789 39.000 -0.042 0.000 1.028 1140 F HN 0.077 nan 8.300 nan 0.000 0.492 1141 M N -0.417 119.352 119.600 0.282 0.000 2.159 1141 M HA -0.227 4.253 4.480 -0.000 0.000 0.263 1141 M C 2.323 178.733 176.300 0.184 0.000 1.063 1141 M CA 1.638 57.055 55.300 0.196 0.000 1.110 1141 M CB -1.371 31.317 32.600 0.147 0.000 1.374 1141 M HN 0.234 nan 8.290 nan 0.000 0.411 1142 H N 0.130 119.265 119.070 0.109 0.000 2.353 1142 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 1142 H C 2.018 177.432 175.328 0.143 0.000 1.090 1142 H CA 1.642 57.751 56.048 0.101 0.000 1.327 1142 H CB -0.034 29.762 29.762 0.057 0.000 1.383 1142 H HN 0.333 nan 8.280 nan 0.000 0.508 1143 I N 0.522 121.278 120.570 0.310 0.000 2.315 1143 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 1143 I C 2.929 179.177 176.117 0.219 0.000 1.117 1143 I CA 0.837 62.305 61.300 0.280 0.000 1.404 1143 I CB -0.390 37.803 38.000 0.321 0.000 1.071 1143 I HN 0.220 nan 8.210 nan 0.000 0.419 1144 A N 0.737 123.702 122.820 0.241 0.000 1.978 1144 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 1144 A C 2.063 179.735 177.584 0.148 0.000 1.170 1144 A CA 1.546 53.721 52.037 0.230 0.000 0.636 1144 A CB -0.366 18.758 19.000 0.205 0.000 0.810 1144 A HN 0.353 nan 8.150 nan 0.000 0.448 1145 K N 0.085 120.527 120.400 0.070 0.000 2.446 1145 K HA 0.229 4.549 4.320 -0.000 0.000 0.203 1145 K C -0.370 176.206 176.600 -0.040 0.000 1.027 1145 K CA -0.119 56.170 56.287 0.004 0.000 1.166 1145 K CB 0.337 32.816 32.500 -0.035 0.000 0.869 1145 K HN 0.271 nan 8.250 nan 0.000 0.504 1146 S N 1.073 116.776 115.700 0.004 0.000 2.549 1146 S HA 0.296 4.766 4.470 -0.000 0.000 0.297 1146 S C -0.845 173.773 174.600 0.030 0.000 1.115 1146 S CA -0.711 57.492 58.200 0.004 0.000 1.059 1146 S CB 1.827 65.103 63.200 0.127 0.000 1.046 1146 S HN 0.201 nan 8.310 nan 0.000 0.506 1147 E N 2.554 122.747 120.200 -0.013 0.000 2.260 1147 E HA 0.213 4.563 4.350 -0.000 0.000 0.266 1147 E C -0.455 176.122 176.600 -0.037 0.000 0.887 1147 E CA -0.634 55.764 56.400 -0.003 0.000 0.777 1147 E CB 0.563 30.263 29.700 0.000 0.000 1.205 1147 E HN 0.678 nan 8.360 nan 0.000 0.414 1148 N N 4.827 123.519 118.700 -0.013 0.000 2.770 1148 N HA -0.323 4.417 4.740 -0.000 0.000 0.283 1148 N C -0.400 175.057 175.510 -0.089 0.000 1.009 1148 N CA 1.279 54.318 53.050 -0.017 0.000 0.828 1148 N CB -0.122 38.368 38.487 0.005 0.000 0.939 1148 N HN 0.800 nan 8.380 nan 0.000 0.580 1149 Q N -0.170 119.517 119.800 -0.188 0.000 2.391 1149 Q HA 0.142 4.482 4.340 -0.000 0.000 0.243 1149 Q C -0.339 175.349 176.000 -0.520 0.000 0.874 1149 Q CA 0.528 56.057 55.803 -0.457 0.000 0.950 1149 Q CB 0.526 28.789 28.738 -0.792 0.000 1.103 1149 Q HN 0.646 nan 8.270 nan 0.000 0.544 1150 Y N 0.208 120.558 120.300 0.084 0.000 2.429 1150 Y HA 0.211 4.761 4.550 -0.000 0.000 0.342 1150 Y C 0.613 176.579 175.900 0.111 0.000 1.004 1150 Y CA -0.981 57.184 58.100 0.109 0.000 1.075 1150 Y CB 1.363 39.883 38.460 0.099 0.000 1.214 1150 Y HN -0.117 nan 8.280 nan 0.000 0.455 1151 D N 0.928 121.466 120.400 0.229 0.000 2.149 1151 D HA 0.035 4.675 4.640 -0.000 0.000 0.206 1151 D C -0.240 176.118 176.300 0.098 0.000 0.967 1151 D CA 1.313 55.363 54.000 0.084 0.000 0.848 1151 D CB 0.480 41.117 40.800 -0.271 0.000 0.998 1151 D HN 0.171 nan 8.370 nan 0.000 0.474 1152 V N 1.403 121.355 119.914 0.063 0.000 2.638 1152 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 1152 V C -0.348 175.775 176.094 0.049 0.000 1.052 1152 V CA -0.681 61.654 62.300 0.058 0.000 0.885 1152 V CB 2.836 34.629 31.823 -0.050 0.000 0.999 1152 V HN -0.075 nan 8.190 nan 0.000 0.424 1153 I N 5.718 126.335 120.570 0.079 0.000 2.439 1153 I HA 0.441 4.611 4.170 -0.000 0.000 0.285 1153 I C -0.493 175.668 176.117 0.073 0.000 1.021 1153 I CA -0.516 60.797 61.300 0.022 0.000 1.091 1153 I CB 1.883 39.920 38.000 0.062 0.000 1.242 1153 I HN 0.519 nan 8.210 nan 0.000 0.439 1154 M N 6.840 126.443 119.600 0.006 0.000 2.129 1154 M HA 0.557 5.037 4.480 -0.000 0.000 0.348 1154 M C -0.867 175.485 176.300 0.086 0.000 1.116 1154 M CA -0.718 54.607 55.300 0.042 0.000 1.022 1154 M CB 1.178 33.766 32.600 -0.020 0.000 1.599 1154 M HN 0.126 nan 8.290 nan 0.000 0.449 1155 V N 3.107 123.135 119.914 0.189 0.000 2.547 1155 V HA 0.177 4.297 4.120 -0.000 0.000 0.299 1155 V C 0.631 176.874 176.094 0.248 0.000 1.040 1155 V CA -0.135 62.302 62.300 0.228 0.000 0.913 1155 V CB 1.913 33.969 31.823 0.388 0.000 0.992 1155 V HN 0.876 nan 8.190 nan 0.000 0.449 1156 D N 1.789 122.301 120.400 0.187 0.000 2.165 1156 D HA -0.017 4.623 4.640 -0.000 0.000 0.213 1156 D C 1.144 177.589 176.300 0.243 0.000 0.983 1156 D CA 1.207 55.330 54.000 0.205 0.000 0.881 1156 D CB 0.226 41.083 40.800 0.096 0.000 1.028 1156 D HN 0.554 nan 8.370 nan 0.000 0.457 1157 S N -1.647 114.194 115.700 0.236 0.000 2.565 1157 S HA 0.329 4.799 4.470 -0.000 0.000 0.290 1157 S C 0.635 175.460 174.600 0.375 0.000 1.150 1157 S CA -0.455 57.916 58.200 0.284 0.000 1.058 1157 S CB 1.506 64.888 63.200 0.304 0.000 1.032 1157 S HN 0.132 nan 8.310 nan 0.000 0.510 1158 T N 2.450 117.189 114.554 0.309 0.000 3.086 1158 T HA 0.295 4.645 4.350 -0.000 0.000 0.250 1158 T C -0.311 174.442 174.700 0.088 0.000 1.074 1158 T CA 0.205 62.535 62.100 0.384 0.000 0.988 1158 T CB -0.190 68.933 68.868 0.425 0.000 0.988 1158 T HN 0.654 nan 8.240 nan 0.000 0.530 1159 E N 3.361 123.516 120.200 -0.075 0.000 2.207 1159 E HA 0.340 4.690 4.350 -0.000 0.000 0.250 1159 E C -2.567 173.633 176.600 -0.667 0.000 0.890 1159 E CA -2.285 53.942 56.400 -0.287 0.000 0.749 1159 E CB 1.530 31.156 29.700 -0.124 0.000 1.193 1159 E HN 0.257 nan 8.360 nan 0.000 0.423 1160 P HA 0.023 nan 4.420 nan 0.000 0.268 1160 P C -0.611 176.125 177.300 -0.939 0.000 1.204 1160 P CA -0.090 61.862 63.100 -1.912 0.000 0.768 1160 P CB 0.970 31.794 31.700 -1.460 0.000 0.842 1161 V N 2.124 121.571 119.914 -0.777 0.000 2.823 1161 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 1161 V C 0.750 176.772 176.094 -0.119 0.000 1.072 1161 V CA 0.473 62.612 62.300 -0.268 0.000 0.937 1161 V CB 1.157 32.924 31.823 -0.093 0.000 1.013 1161 V HN 1.102 nan 8.190 nan 0.000 0.430 1162 G N 5.449 114.217 108.800 -0.054 0.000 2.466 1162 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 1162 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 1162 G C -2.764 172.127 174.900 -0.015 0.000 1.237 1162 G CA -0.616 44.491 45.100 0.010 0.000 0.954 1162 G HN 0.660 nan 8.290 nan 0.000 0.580 1163 P HA 0.473 nan 4.420 nan 0.000 0.257 1163 P C 0.114 177.409 177.300 -0.008 0.000 1.269 1163 P CA 0.959 64.067 63.100 0.014 0.000 1.122 1163 P CB 0.381 32.107 31.700 0.043 0.000 1.285 1164 A N 3.654 126.447 122.820 -0.045 0.000 3.063 1164 A HA 0.125 4.445 4.320 -0.000 0.000 0.263 1164 A C 1.301 178.871 177.584 -0.023 0.000 1.736 1164 A CA -0.175 51.825 52.037 -0.063 0.000 1.408 1164 A CB -0.700 18.245 19.000 -0.092 0.000 1.108 1164 A HN 0.349 nan 8.150 nan 0.000 0.621 1165 V N 0.663 120.580 119.914 0.005 0.000 3.380 1165 V HA -0.079 4.041 4.120 -0.000 0.000 0.268 1165 V C 0.833 176.911 176.094 -0.027 0.000 1.168 1165 V CA 0.585 62.876 62.300 -0.014 0.000 1.156 1165 V CB -0.807 31.023 31.823 0.011 0.000 0.785 1165 V HN 0.699 nan 8.190 nan 0.000 0.487 1166 N N 2.117 120.867 118.700 0.083 0.000 2.744 1166 N HA 0.071 4.811 4.740 -0.000 0.000 0.290 1166 N C 0.558 176.142 175.510 0.122 0.000 1.206 1166 N CA 0.084 53.288 53.050 0.256 0.000 1.119 1166 N CB 0.769 39.474 38.487 0.364 0.000 1.449 1166 N HN 0.258 nan 8.380 nan 0.000 0.514 1167 L N 1.247 122.394 121.223 -0.128 0.000 2.653 1167 L HA 0.274 4.614 4.340 -0.000 0.000 0.231 1167 L C 0.031 176.860 176.870 -0.069 0.000 1.153 1167 L CA 0.010 54.791 54.840 -0.098 0.000 0.933 1167 L CB -0.486 41.488 42.059 -0.141 0.000 1.175 1167 L HN 0.125 nan 8.230 nan 0.000 0.473 1168 F N 0.515 120.476 119.950 0.019 0.000 2.535 1168 F HA 0.009 4.536 4.527 -0.000 0.000 0.332 1168 F C 1.650 177.466 175.800 0.026 0.000 1.208 1168 F CA 0.096 58.106 58.000 0.017 0.000 1.330 1168 F CB -0.198 38.810 39.000 0.015 0.000 1.167 1168 F HN -0.117 nan 8.300 nan 0.000 0.597 1169 T N 3.387 118.072 114.554 0.217 0.000 2.908 1169 T HA -0.037 4.313 4.350 -0.000 0.000 0.301 1169 T C 0.552 175.355 174.700 0.171 0.000 1.019 1169 T CA -0.206 61.980 62.100 0.144 0.000 1.152 1169 T CB 0.118 69.048 68.868 0.103 0.000 0.966 1169 T HN 0.521 nan 8.240 nan 0.000 0.540 1170 K N 2.344 122.836 120.400 0.154 0.000 3.071 1170 K HA -0.227 4.093 4.320 -0.000 0.000 0.262 1170 K C 1.530 178.245 176.600 0.191 0.000 0.977 1170 K CA 0.780 57.178 56.287 0.184 0.000 0.721 1170 K CB -1.570 31.076 32.500 0.243 0.000 1.293 1170 K HN 1.096 nan 8.250 nan 0.000 0.475 1171 G N 1.372 110.295 108.800 0.204 0.000 2.913 1171 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.285 1171 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.285 1171 G C 1.093 176.133 174.900 0.233 0.000 1.081 1171 G CA 1.261 46.545 45.100 0.307 0.000 0.784 1171 G HN 0.453 nan 8.290 nan 0.000 0.705 1172 F N 1.298 121.163 119.950 -0.141 0.000 2.043 1172 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 1172 F C 2.795 178.349 175.800 -0.408 0.000 1.118 1172 F CA 1.889 59.690 58.000 -0.333 0.000 1.202 1172 F CB -1.067 37.605 39.000 -0.546 0.000 0.965 1172 F HN 0.370 nan 8.300 nan 0.000 0.482 1173 Y N -0.450 119.765 120.300 -0.141 0.000 2.224 1173 Y HA -0.107 4.443 4.550 -0.000 0.000 0.289 1173 Y C 2.579 178.283 175.900 -0.327 0.000 1.146 1173 Y CA 1.002 58.930 58.100 -0.287 0.000 1.182 1173 Y CB -1.199 37.249 38.460 -0.020 0.000 0.983 1173 Y HN 0.109 nan 8.280 nan 0.000 0.524 1174 A N 0.409 123.093 122.820 -0.228 0.000 1.969 1174 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 1174 A C 2.496 179.470 177.584 -1.017 0.000 1.169 1174 A CA 1.447 53.174 52.037 -0.516 0.000 0.635 1174 A CB -1.371 17.408 19.000 -0.367 0.000 0.810 1174 A HN 0.477 nan 8.150 nan 0.000 0.445 1175 G N 0.095 108.321 108.800 -0.958 0.000 2.408 1175 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 1175 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 1175 G C 1.498 176.163 174.900 -0.392 0.000 1.150 1175 G CA 1.104 45.766 45.100 -0.731 0.000 0.776 1175 G HN 0.474 nan 8.290 nan 0.000 0.542 1176 I N 1.202 121.511 120.570 -0.435 0.000 2.286 1176 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 1176 I C 3.271 179.311 176.117 -0.128 0.000 1.104 1176 I CA 0.810 61.914 61.300 -0.327 0.000 1.397 1176 I CB -0.169 37.448 38.000 -0.638 0.000 1.072 1176 I HN 0.235 nan 8.210 nan 0.000 0.417 1177 A N 0.885 123.593 122.820 -0.185 0.000 1.908 1177 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 1177 A C 2.372 179.872 177.584 -0.141 0.000 1.181 1177 A CA 2.049 53.975 52.037 -0.184 0.000 0.627 1177 A CB -0.559 18.150 19.000 -0.485 0.000 0.818 1177 A HN 0.362 nan 8.150 nan 0.000 0.445 1178 K N -0.342 119.923 120.400 -0.224 0.000 2.057 1178 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 1178 K C 2.009 178.599 176.600 -0.018 0.000 1.049 1178 K CA 1.318 57.533 56.287 -0.121 0.000 0.931 1178 K CB -0.314 32.105 32.500 -0.134 0.000 0.714 1178 K HN 0.370 nan 8.250 nan 0.000 0.440 1179 A N 0.949 123.778 122.820 0.015 0.000 2.014 1179 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 1179 A C 0.959 178.641 177.584 0.163 0.000 1.163 1179 A CA 0.407 52.514 52.037 0.116 0.000 0.652 1179 A CB -0.226 18.893 19.000 0.199 0.000 0.808 1179 A HN 0.238 nan 8.150 nan 0.000 0.449 1180 L N 0.354 121.665 121.223 0.147 0.000 2.418 1180 L HA 0.187 4.527 4.340 -0.000 0.000 0.265 1180 L C 0.477 177.427 176.870 0.133 0.000 1.143 1180 L CA -0.511 54.445 54.840 0.194 0.000 0.809 1180 L CB 0.811 43.015 42.059 0.242 0.000 1.124 1180 L HN 0.222 nan 8.230 nan 0.000 0.456 1181 K N 0.743 121.236 120.400 0.155 0.000 2.132 1181 K HA 0.008 4.328 4.320 -0.000 0.000 0.240 1181 K C 1.164 177.837 176.600 0.121 0.000 1.036 1181 K CA -0.206 56.153 56.287 0.121 0.000 0.888 1181 K CB 0.497 33.086 32.500 0.148 0.000 1.071 1181 K HN 0.639 nan 8.250 nan 0.000 0.502 1182 E N 0.796 121.047 120.200 0.085 0.000 2.273 1182 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 1182 E C 0.173 176.806 176.600 0.056 0.000 1.002 1182 E CA 1.729 58.161 56.400 0.053 0.000 0.828 1182 E CB -0.128 29.591 29.700 0.030 0.000 0.747 1182 E HN 0.556 nan 8.360 nan 0.000 0.491 1183 D N 0.451 120.919 120.400 0.114 0.000 2.696 1183 D HA 0.175 4.815 4.640 -0.000 0.000 0.269 1183 D C 0.554 177.016 176.300 0.270 0.000 1.319 1183 D CA -0.185 53.864 54.000 0.081 0.000 0.826 1183 D CB -0.057 40.773 40.800 0.051 0.000 1.086 1183 D HN 0.164 nan 8.370 nan 0.000 0.481 1184 G N 0.377 109.355 108.800 0.297 0.000 2.667 1184 G HA2 0.495 4.455 3.960 -0.000 0.000 0.250 1184 G HA3 0.495 4.455 3.960 -0.000 0.000 0.250 1184 G C -0.174 174.955 174.900 0.381 0.000 1.212 1184 G CA -0.352 44.973 45.100 0.375 0.000 0.874 1184 G HN 0.290 nan 8.290 nan 0.000 0.561 1185 I N -0.389 120.393 120.570 0.354 0.000 2.722 1185 I HA 0.471 4.641 4.170 -0.000 0.000 0.295 1185 I C -0.971 175.278 176.117 0.220 0.000 1.161 1185 I CA -0.727 60.725 61.300 0.254 0.000 1.032 1185 I CB 2.425 40.567 38.000 0.237 0.000 1.244 1185 I HN 0.582 nan 8.210 nan 0.000 0.421 1186 F N 5.317 125.223 119.950 -0.074 0.000 2.599 1186 F HA 0.907 5.434 4.527 -0.000 0.000 0.311 1186 F C -1.879 173.881 175.800 -0.067 0.000 1.076 1186 F CA -0.778 57.175 58.000 -0.078 0.000 0.937 1186 F CB 1.565 40.496 39.000 -0.114 0.000 1.282 1186 F HN 0.085 nan 8.300 nan 0.000 0.460 1187 V N 2.418 122.090 119.914 -0.403 0.000 2.789 1187 V HA 0.929 5.049 4.120 -0.000 0.000 0.311 1187 V C -0.797 175.226 176.094 -0.119 0.000 1.073 1187 V CA -0.488 61.578 62.300 -0.389 0.000 0.921 1187 V CB 1.557 33.326 31.823 -0.090 0.000 1.009 1187 V HN 1.259 nan 8.190 nan 0.000 0.426 1188 A N 3.417 126.198 122.820 -0.064 0.000 2.459 1188 A HA 0.689 5.009 4.320 -0.000 0.000 0.296 1188 A C -0.567 177.097 177.584 0.134 0.000 1.039 1188 A CA -0.719 51.430 52.037 0.187 0.000 0.698 1188 A CB 1.543 20.787 19.000 0.407 0.000 1.261 1188 A HN 0.921 nan 8.150 nan 0.000 0.405 1189 Q N 0.662 120.593 119.800 0.217 0.000 2.392 1189 Q HA 0.405 4.745 4.340 -0.000 0.000 0.262 1189 Q C -0.132 175.814 176.000 -0.089 0.000 1.003 1189 Q CA 0.572 56.413 55.803 0.062 0.000 0.888 1189 Q CB 0.719 29.710 28.738 0.421 0.000 1.260 1189 Q HN 0.590 nan 8.270 nan 0.000 0.435 1190 T N 1.478 115.789 114.554 -0.406 0.000 3.697 1190 T HA 0.197 4.547 4.350 -0.000 0.000 0.260 1190 T C -0.742 173.595 174.700 -0.605 0.000 0.998 1190 T CA 0.108 62.001 62.100 -0.345 0.000 1.128 1190 T CB -0.422 68.325 68.868 -0.202 0.000 1.082 1190 T HN 0.972 nan 8.240 nan 0.000 0.541 1191 D N 1.237 121.050 120.400 -0.978 0.000 3.582 1191 D HA -0.193 4.447 4.640 -0.000 0.000 0.258 1191 D C -0.056 175.353 176.300 -1.484 0.000 1.930 1191 D CA 2.080 55.177 54.000 -1.506 0.000 1.144 1191 D CB -0.249 40.179 40.800 -0.620 0.000 0.858 1191 D HN 0.833 nan 8.370 nan 0.000 1.045 1192 N N -0.988 117.183 118.700 -0.882 0.000 2.404 1192 N HA 0.602 5.342 4.740 -0.000 0.000 0.297 1192 N C -2.394 172.974 175.510 -0.237 0.000 1.163 1192 N CA -1.094 51.728 53.050 -0.380 0.000 0.864 1192 N CB 2.174 40.681 38.487 0.032 0.000 1.247 1192 N HN 0.119 nan 8.380 nan 0.000 0.510 1193 P HA 0.065 nan 4.420 nan 0.000 0.255 1193 P C -0.105 177.063 177.300 -0.220 0.000 1.248 1193 P CA 0.425 63.374 63.100 -0.253 0.000 0.807 1193 P CB 0.029 31.473 31.700 -0.427 0.000 1.150 1194 W N -0.639 120.516 121.300 -0.242 0.000 2.539 1194 W HA 0.237 4.897 4.660 -0.000 0.000 0.281 1194 W C 1.943 178.205 176.519 -0.428 0.000 1.220 1194 W CA 0.454 57.518 57.345 -0.468 0.000 1.332 1194 W CB -0.683 28.176 29.460 -1.002 0.000 1.095 1194 W HN -0.188 nan 8.180 nan 0.000 0.571 1195 F N -1.538 118.569 119.950 0.263 0.000 2.712 1195 F HA 0.179 4.706 4.527 -0.000 0.000 0.297 1195 F C 1.225 177.080 175.800 0.092 0.000 1.114 1195 F CA 0.406 58.504 58.000 0.164 0.000 1.305 1195 F CB -0.121 38.986 39.000 0.177 0.000 1.086 1195 F HN -0.339 nan 8.300 nan 0.000 0.599 1196 T N -1.891 112.761 114.554 0.163 0.000 3.630 1196 T HA 0.230 4.580 4.350 -0.000 0.000 0.238 1196 T C -1.946 172.746 174.700 -0.015 0.000 1.195 1196 T CA -1.492 60.653 62.100 0.074 0.000 1.433 1196 T CB 0.346 69.250 68.868 0.060 0.000 0.940 1196 T HN -0.116 nan 8.240 nan 0.000 0.641 1197 P HA -0.085 nan 4.420 nan 0.000 0.220 1197 P C 1.297 178.563 177.300 -0.056 0.000 1.148 1197 P CA 0.949 64.009 63.100 -0.067 0.000 0.803 1197 P CB 0.368 32.035 31.700 -0.054 0.000 0.782 1198 E N 0.568 120.755 120.200 -0.020 0.000 2.097 1198 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 1198 E C 2.164 178.752 176.600 -0.019 0.000 1.000 1198 E CA 0.697 57.089 56.400 -0.012 0.000 0.804 1198 E CB -1.045 28.660 29.700 0.009 0.000 0.740 1198 E HN 0.295 nan 8.360 nan 0.000 0.454 1199 L N 1.013 122.221 121.223 -0.026 0.000 2.079 1199 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 1199 L C 2.388 179.227 176.870 -0.051 0.000 1.081 1199 L CA 1.281 56.106 54.840 -0.026 0.000 0.752 1199 L CB -0.318 41.717 42.059 -0.040 0.000 0.896 1199 L HN 0.121 nan 8.230 nan 0.000 0.433 1200 I N -0.711 119.800 120.570 -0.098 0.000 2.252 1200 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 1200 I C 2.397 178.464 176.117 -0.084 0.000 1.102 1200 I CA 1.552 62.778 61.300 -0.123 0.000 1.385 1200 I CB -0.525 37.368 38.000 -0.178 0.000 1.064 1200 I HN 0.259 nan 8.210 nan 0.000 0.414 1201 T N 0.903 115.417 114.554 -0.067 0.000 2.674 1201 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 1201 T C 1.720 176.405 174.700 -0.025 0.000 1.039 1201 T CA 1.580 63.652 62.100 -0.046 0.000 1.150 1201 T CB -0.357 68.490 68.868 -0.034 0.000 0.864 1201 T HN 0.292 nan 8.240 nan 0.000 0.427 1202 N N 1.060 119.756 118.700 -0.006 0.000 2.043 1202 N HA -0.072 4.668 4.740 -0.000 0.000 0.193 1202 N C 2.042 177.566 175.510 0.024 0.000 1.037 1202 N CA 0.871 53.934 53.050 0.021 0.000 0.851 1202 N CB -0.979 37.535 38.487 0.044 0.000 1.027 1202 N HN 0.202 nan 8.380 nan 0.000 0.422 1203 V N 1.242 121.171 119.914 0.024 0.000 2.343 1203 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 1203 V C 2.524 178.558 176.094 -0.100 0.000 1.051 1203 V CA 1.501 63.805 62.300 0.006 0.000 1.036 1203 V CB -0.613 31.248 31.823 0.063 0.000 0.654 1203 V HN 0.222 nan 8.190 nan 0.000 0.451 1204 Q N 0.397 120.156 119.800 -0.068 0.000 2.096 1204 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 1204 Q C 2.341 178.306 176.000 -0.058 0.000 0.982 1204 Q CA 2.309 58.071 55.803 -0.068 0.000 0.850 1204 Q CB -0.409 28.295 28.738 -0.057 0.000 0.901 1204 Q HN 0.626 nan 8.270 nan 0.000 0.422 1205 R N -0.324 120.151 120.500 -0.042 0.000 2.066 1205 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 1205 R C 1.310 177.593 176.300 -0.028 0.000 1.131 1205 R CA 1.781 57.868 56.100 -0.021 0.000 0.955 1205 R CB -0.251 30.047 30.300 -0.003 0.000 0.851 1205 R HN 0.236 nan 8.270 nan 0.000 0.432 1206 D N 0.070 120.440 120.400 -0.050 0.000 2.144 1206 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 1206 D C 1.944 178.120 176.300 -0.208 0.000 0.978 1206 D CA 1.134 55.102 54.000 -0.053 0.000 0.833 1206 D CB -0.013 40.831 40.800 0.073 0.000 0.961 1206 D HN 0.133 nan 8.370 nan 0.000 0.470 1207 V N 0.744 120.426 119.914 -0.387 0.000 2.453 1207 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 1207 V C 2.294 178.435 176.094 0.078 0.000 1.048 1207 V CA 1.116 63.256 62.300 -0.266 0.000 1.049 1207 V CB -0.272 31.422 31.823 -0.215 0.000 0.672 1207 V HN 0.022 nan 8.190 nan 0.000 0.457 1208 K N 0.815 121.232 120.400 0.027 0.000 2.209 1208 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 1208 K C 1.942 178.580 176.600 0.064 0.000 1.048 1208 K CA 1.336 57.664 56.287 0.068 0.000 0.940 1208 K CB -0.367 32.151 32.500 0.030 0.000 0.729 1208 K HN 0.534 nan 8.250 nan 0.000 0.451 1209 E N -0.599 119.627 120.200 0.043 0.000 2.265 1209 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 1209 E C 1.623 178.234 176.600 0.019 0.000 0.996 1209 E CA 1.371 57.792 56.400 0.036 0.000 0.832 1209 E CB -0.048 29.681 29.700 0.048 0.000 0.756 1209 E HN 0.578 nan 8.360 nan 0.000 0.491 1210 I N -3.284 117.301 120.570 0.026 0.000 4.471 1210 I HA 0.172 4.342 4.170 -0.000 0.000 0.326 1210 I C -0.311 175.646 176.117 -0.266 0.000 1.300 1210 I CA -0.113 61.115 61.300 -0.120 0.000 1.237 1210 I CB 0.745 38.632 38.000 -0.188 0.000 1.195 1210 I HN -0.257 nan 8.210 nan 0.000 0.427 1211 F N 3.003 122.966 119.950 0.022 0.000 2.458 1211 F HA 0.552 5.079 4.527 -0.000 0.000 0.336 1211 F C -1.510 174.302 175.800 0.020 0.000 1.114 1211 F CA -2.137 55.886 58.000 0.039 0.000 0.987 1211 F CB 1.096 40.155 39.000 0.099 0.000 1.130 1211 F HN -0.204 nan 8.300 nan 0.000 0.458 1212 P HA -0.095 nan 4.420 nan 0.000 0.218 1212 P C 0.146 177.501 177.300 0.093 0.000 1.149 1212 P CA 1.526 64.676 63.100 0.084 0.000 0.817 1212 P CB 0.756 32.480 31.700 0.039 0.000 0.785 1213 I N 0.031 120.681 120.570 0.134 0.000 2.354 1213 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 1213 I C -0.389 175.783 176.117 0.091 0.000 1.007 1213 I CA -0.235 61.118 61.300 0.088 0.000 1.167 1213 I CB 1.733 39.769 38.000 0.059 0.000 1.320 1213 I HN -0.305 nan 8.210 nan 0.000 0.458 1214 T N 5.775 120.368 114.554 0.065 0.000 2.930 1214 T HA 0.404 4.754 4.350 -0.000 0.000 0.313 1214 T C -0.316 174.416 174.700 0.052 0.000 1.019 1214 T CA -0.878 61.247 62.100 0.042 0.000 1.004 1214 T CB 0.914 69.809 68.868 0.045 0.000 0.987 1214 T HN 0.312 nan 8.240 nan 0.000 0.456 1215 K N 2.012 122.469 120.400 0.095 0.000 2.313 1215 K HA 0.721 5.041 4.320 -0.000 0.000 0.235 1215 K C -0.988 175.743 176.600 0.219 0.000 1.035 1215 K CA -1.092 55.317 56.287 0.202 0.000 0.868 1215 K CB 2.418 35.115 32.500 0.328 0.000 1.232 1215 K HN 0.389 nan 8.250 nan 0.000 0.459 1216 L N 1.505 122.868 121.223 0.234 0.000 2.409 1216 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 1216 L C -1.385 175.497 176.870 0.020 0.000 0.980 1216 L CA -0.559 54.319 54.840 0.064 0.000 0.826 1216 L CB 1.153 43.186 42.059 -0.044 0.000 1.268 1216 L HN 0.633 nan 8.230 nan 0.000 0.407 1217 Y N 0.989 121.110 120.300 -0.298 0.000 2.630 1217 Y HA 0.903 5.453 4.550 -0.000 0.000 0.337 1217 Y C -0.406 175.424 175.900 -0.117 0.000 1.051 1217 Y CA -0.935 56.855 58.100 -0.516 0.000 1.121 1217 Y CB 1.647 39.355 38.460 -1.253 0.000 1.299 1217 Y HN 0.459 nan 8.280 nan 0.000 0.498 1218 T N 1.027 115.627 114.554 0.077 0.000 2.930 1218 T HA 0.863 5.213 4.350 -0.000 0.000 0.290 1218 T C -1.261 173.615 174.700 0.293 0.000 1.052 1218 T CA -0.319 61.859 62.100 0.131 0.000 1.017 1218 T CB 1.437 70.342 68.868 0.062 0.000 1.137 1218 T HN 1.064 nan 8.240 nan 0.000 0.511 1219 A N 2.007 125.014 122.820 0.311 0.000 2.605 1219 A HA 0.654 4.974 4.320 -0.000 0.000 0.294 1219 A C -1.299 176.420 177.584 0.224 0.000 1.062 1219 A CA -0.877 51.338 52.037 0.296 0.000 0.682 1219 A CB 1.200 20.341 19.000 0.236 0.000 1.278 1219 A HN 0.699 nan 8.150 nan 0.000 0.410 1220 N N 1.104 119.918 118.700 0.191 0.000 2.420 1220 N HA 0.540 5.280 4.740 -0.000 0.000 0.249 1220 N C -1.120 174.372 175.510 -0.030 0.000 1.033 1220 N CA -0.032 53.105 53.050 0.146 0.000 0.944 1220 N CB 0.041 38.666 38.487 0.229 0.000 1.113 1220 N HN 0.476 nan 8.380 nan 0.000 0.502 1221 I N 5.819 126.345 120.570 -0.074 0.000 2.437 1221 I HA 0.299 4.469 4.170 -0.000 0.000 0.279 1221 I C -1.392 174.597 176.117 -0.213 0.000 1.028 1221 I CA -2.011 59.099 61.300 -0.317 0.000 1.142 1221 I CB 2.081 39.692 38.000 -0.649 0.000 1.266 1221 I HN 0.448 nan 8.210 nan 0.000 0.461 1222 P HA -0.134 nan 4.420 nan 0.000 0.221 1222 P C 1.002 178.226 177.300 -0.128 0.000 1.145 1222 P CA 1.387 64.450 63.100 -0.062 0.000 0.795 1222 P CB 0.133 31.849 31.700 0.028 0.000 0.775 1223 T N -2.299 112.066 114.554 -0.314 0.000 3.086 1223 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 1223 T C 0.215 174.878 174.700 -0.062 0.000 1.074 1223 T CA 0.285 62.183 62.100 -0.336 0.000 0.988 1223 T CB -0.260 68.236 68.868 -0.620 0.000 0.988 1223 T HN -0.047 nan 8.240 nan 0.000 0.530 1224 Y N 1.000 121.104 120.300 -0.325 0.000 2.457 1224 Y HA 0.432 4.982 4.550 -0.000 0.000 0.333 1224 Y C -2.491 173.384 175.900 -0.042 0.000 1.119 1224 Y CA -4.135 53.730 58.100 -0.393 0.000 1.143 1224 Y CB 0.365 38.302 38.460 -0.871 0.000 1.230 1224 Y HN -0.158 nan 8.280 nan 0.000 0.469 1225 P HA -0.067 nan 4.420 nan 0.000 0.258 1225 P C 0.499 178.149 177.300 0.582 0.000 1.172 1225 P CA 2.057 65.477 63.100 0.533 0.000 0.762 1225 P CB 0.424 32.512 31.700 0.647 0.000 0.764 1226 S N 2.278 118.304 115.700 0.542 0.000 2.524 1226 S HA -0.248 4.222 4.470 -0.000 0.000 0.254 1226 S C 1.486 176.182 174.600 0.161 0.000 1.258 1226 S CA 1.742 60.074 58.200 0.221 0.000 1.448 1226 S CB -2.549 60.605 63.200 -0.077 0.000 1.806 1226 S HN 1.123 nan 8.310 nan 0.000 0.630 1227 G N 0.273 109.219 108.800 0.243 0.000 2.179 1227 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.260 1227 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.260 1227 G C -0.121 174.915 174.900 0.226 0.000 0.977 1227 G CA 0.511 45.720 45.100 0.182 0.000 0.641 1227 G HN 1.800 nan 8.290 nan 0.000 0.533 1228 L N 0.547 121.962 121.223 0.320 0.000 2.372 1228 L HA 0.771 5.111 4.340 -0.000 0.000 0.274 1228 L C -0.370 176.732 176.870 0.386 0.000 0.988 1228 L CA -1.389 53.643 54.840 0.320 0.000 0.833 1228 L CB 0.921 43.185 42.059 0.341 0.000 1.236 1228 L HN 0.225 nan 8.230 nan 0.000 0.410 1229 W N 4.315 125.619 121.300 0.007 0.000 2.578 1229 W HA 0.604 5.264 4.660 -0.000 0.000 0.353 1229 W C -0.841 175.467 176.519 -0.351 0.000 1.088 1229 W CA -0.637 56.622 57.345 -0.142 0.000 1.235 1229 W CB 2.415 31.804 29.460 -0.119 0.000 1.362 1229 W HN 0.354 nan 8.180 nan 0.000 0.592 1230 T N 3.072 117.085 114.554 -0.902 0.000 2.887 1230 T HA 0.584 4.934 4.350 -0.000 0.000 0.288 1230 T C -1.473 172.502 174.700 -1.209 0.000 1.021 1230 T CA -0.248 61.357 62.100 -0.825 0.000 1.000 1230 T CB 1.136 69.634 68.868 -0.617 0.000 1.034 1230 T HN 0.137 nan 8.240 nan 0.000 0.467 1231 F N 0.850 120.432 119.950 -0.614 0.000 2.547 1231 F HA 0.459 4.986 4.527 0.000 0.000 0.316 1231 F C 0.532 175.978 175.800 -0.590 0.000 1.121 1231 F CA -0.873 56.686 58.000 -0.734 0.000 0.911 1231 F CB 2.118 40.265 39.000 -1.422 0.000 1.179 1231 F HN 0.294 nan 8.300 nan 0.000 0.443 1232 T N 4.519 118.953 114.554 -0.200 0.000 2.767 1232 T HA 0.537 4.887 4.350 -0.000 0.000 0.284 1232 T C -0.707 173.851 174.700 -0.237 0.000 0.973 1232 T CA -0.331 61.673 62.100 -0.159 0.000 0.996 1232 T CB 0.871 69.661 68.868 -0.130 0.000 0.927 1232 T HN 0.529 nan 8.240 nan 0.000 0.456 1233 I N 2.886 123.379 120.570 -0.129 0.000 2.389 1233 I HA 0.664 4.834 4.170 -0.000 0.000 0.288 1233 I C 0.073 175.992 176.117 -0.330 0.000 0.999 1233 I CA -0.515 60.649 61.300 -0.225 0.000 1.129 1233 I CB 0.844 38.922 38.000 0.130 0.000 1.288 1233 I HN 0.707 nan 8.210 nan 0.000 0.444 1234 G N 4.741 113.124 108.800 -0.694 0.000 2.422 1234 G HA2 0.512 4.472 3.960 -0.000 0.000 0.317 1234 G HA3 0.512 4.472 3.960 -0.000 0.000 0.317 1234 G C -1.246 173.383 174.900 -0.451 0.000 1.210 1234 G CA -0.336 44.386 45.100 -0.629 0.000 0.930 1234 G HN 0.521 nan 8.290 nan 0.000 0.468 1235 S N 1.208 116.877 115.700 -0.050 0.000 2.526 1235 S HA 0.435 4.905 4.470 -0.000 0.000 0.293 1235 S C 0.870 175.681 174.600 0.351 0.000 1.092 1235 S CA -0.779 57.517 58.200 0.160 0.000 0.980 1235 S CB 1.699 64.963 63.200 0.107 0.000 1.048 1235 S HN 0.541 nan 8.310 nan 0.000 0.483 1236 K N 1.825 122.423 120.400 0.329 0.000 2.314 1236 K HA 0.196 4.516 4.320 -0.000 0.000 0.198 1236 K C 1.460 178.056 176.600 -0.006 0.000 1.045 1236 K CA 0.374 56.782 56.287 0.201 0.000 0.988 1236 K CB 0.209 32.802 32.500 0.155 0.000 0.783 1236 K HN 0.556 nan 8.250 nan 0.000 0.484 1237 K N -0.870 119.448 120.400 -0.137 0.000 2.864 1237 K HA 0.083 4.403 4.320 -0.000 0.000 0.192 1237 K C -0.722 175.624 176.600 -0.425 0.000 1.576 1237 K CA -0.140 55.923 56.287 -0.373 0.000 1.283 1237 K CB 0.576 32.682 32.500 -0.655 0.000 1.778 1237 K HN -0.108 nan 8.250 nan 0.000 0.611 1238 Y N 2.411 122.705 120.300 -0.010 0.000 2.304 1238 Y HA 0.231 4.781 4.550 -0.000 0.000 0.328 1238 Y C -0.024 175.866 175.900 -0.017 0.000 1.123 1238 Y CA -0.844 57.238 58.100 -0.031 0.000 1.218 1238 Y CB 0.908 39.326 38.460 -0.070 0.000 1.207 1238 Y HN -0.000 nan 8.280 nan 0.000 0.495 1239 D N 5.311 125.776 120.400 0.109 0.000 2.249 1239 D HA 0.121 4.760 4.640 -0.000 0.000 0.246 1239 D C -1.680 174.625 176.300 0.008 0.000 1.114 1239 D CA -2.166 51.846 54.000 0.019 0.000 0.854 1239 D CB 1.815 42.607 40.800 -0.014 0.000 1.132 1239 D HN 0.303 nan 8.370 nan 0.000 0.461 1240 P HA -0.060 nan 4.420 nan 0.000 0.225 1240 P C 1.275 178.545 177.300 -0.050 0.000 1.148 1240 P CA 0.576 63.654 63.100 -0.037 0.000 0.779 1240 P CB 0.452 32.011 31.700 -0.234 0.000 0.780 1241 L N -1.398 119.700 121.223 -0.209 0.000 2.607 1241 L HA 0.264 4.604 4.340 -0.000 0.000 0.228 1241 L C 1.873 178.721 176.870 -0.037 0.000 1.123 1241 L CA 0.186 54.941 54.840 -0.142 0.000 0.890 1241 L CB -0.255 41.668 42.059 -0.226 0.000 1.103 1241 L HN -0.112 nan 8.230 nan 0.000 0.468 1242 A N -0.467 122.343 122.820 -0.017 0.000 2.503 1242 A HA 0.306 4.626 4.320 -0.000 0.000 0.263 1242 A C 0.586 178.168 177.584 -0.004 0.000 1.258 1242 A CA -0.220 51.816 52.037 -0.002 0.000 0.936 1242 A CB 0.110 19.113 19.000 0.005 0.000 1.070 1242 A HN 0.029 nan 8.150 nan 0.000 0.522 1243 V N 2.261 122.167 119.914 -0.012 0.000 2.599 1243 V HA 0.004 4.124 4.120 -0.000 0.000 0.300 1243 V C 0.380 176.435 176.094 -0.065 0.000 1.034 1243 V CA -0.082 62.159 62.300 -0.097 0.000 1.115 1243 V CB 0.315 31.988 31.823 -0.251 0.000 0.934 1243 V HN 0.469 nan 8.190 nan 0.000 0.485 1244 E N 3.182 123.316 120.200 -0.109 0.000 2.373 1244 E HA 0.006 4.356 4.350 -0.000 0.000 0.267 1244 E C 0.693 177.284 176.600 -0.016 0.000 1.032 1244 E CA 0.013 56.382 56.400 -0.051 0.000 0.889 1244 E CB 0.914 30.578 29.700 -0.059 0.000 0.984 1244 E HN 0.738 nan 8.360 nan 0.000 0.425 1245 D N 1.342 121.791 120.400 0.081 0.000 2.123 1245 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 1245 D C 1.696 178.092 176.300 0.160 0.000 0.992 1245 D CA 1.804 55.914 54.000 0.184 0.000 0.833 1245 D CB 0.233 41.082 40.800 0.081 0.000 0.954 1245 D HN 0.398 nan 8.370 nan 0.000 0.455 1246 S N -0.529 115.205 115.700 0.056 0.000 2.474 1246 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 1246 S C 1.971 176.585 174.600 0.024 0.000 0.997 1246 S CA 0.201 58.427 58.200 0.044 0.000 0.949 1246 S CB -0.143 63.071 63.200 0.022 0.000 0.766 1246 S HN 0.119 nan 8.310 nan 0.000 0.517 1247 R N 0.903 121.351 120.500 -0.088 0.000 2.115 1247 R HA 0.156 4.496 4.340 -0.000 0.000 0.230 1247 R C -0.188 176.009 176.300 -0.172 0.000 1.111 1247 R CA 0.525 56.516 56.100 -0.182 0.000 0.976 1247 R CB -0.735 29.329 30.300 -0.394 0.000 0.870 1247 R HN 0.495 nan 8.270 nan 0.000 0.445 1248 F N 0.559 120.453 119.950 -0.095 0.000 2.450 1248 F HA 0.188 4.715 4.527 -0.000 0.000 0.339 1248 F C 0.496 176.260 175.800 -0.060 0.000 1.146 1248 F CA -0.361 57.448 58.000 -0.319 0.000 1.267 1248 F CB 0.343 39.035 39.000 -0.513 0.000 1.178 1248 F HN -0.091 nan 8.300 nan 0.000 0.585 1249 F N -1.794 118.272 119.950 0.193 0.000 2.645 1249 F HA 0.487 5.014 4.527 -0.000 0.000 0.310 1249 F C -1.103 174.751 175.800 0.089 0.000 1.102 1249 F CA -1.897 56.172 58.000 0.113 0.000 0.952 1249 F CB 0.359 39.412 39.000 0.088 0.000 1.326 1249 F HN 0.171 nan 8.300 nan 0.000 0.456 1250 D N 2.314 122.895 120.400 0.301 0.000 2.487 1250 D HA 0.302 4.942 4.640 -0.000 0.000 0.243 1250 D C -0.482 175.966 176.300 0.247 0.000 1.154 1250 D CA 0.997 55.101 54.000 0.174 0.000 0.876 1250 D CB 1.276 42.146 40.800 0.117 0.000 1.161 1250 D HN 0.725 nan 8.370 nan 0.000 0.478 1251 I N 0.887 121.526 120.570 0.116 0.000 2.752 1251 I HA 0.111 4.281 4.170 -0.000 0.000 0.295 1251 I C -0.685 175.470 176.117 0.063 0.000 1.219 1251 I CA -0.795 60.570 61.300 0.109 0.000 1.030 1251 I CB 2.178 40.189 38.000 0.018 0.000 1.259 1251 I HN 0.124 nan 8.210 nan 0.000 0.423 1252 E N 5.324 125.570 120.200 0.076 0.000 2.180 1252 E HA 0.367 4.717 4.350 -0.000 0.000 0.283 1252 E C -1.068 175.584 176.600 0.086 0.000 1.061 1252 E CA -0.098 56.340 56.400 0.063 0.000 0.861 1252 E CB 0.787 30.521 29.700 0.057 0.000 1.056 1252 E HN 0.627 nan 8.360 nan 0.000 0.407 1253 T N 0.883 115.484 114.554 0.078 0.000 2.864 1253 T HA 0.411 4.761 4.350 -0.000 0.000 0.299 1253 T C 0.277 175.003 174.700 0.044 0.000 1.166 1253 T CA -0.940 61.238 62.100 0.130 0.000 1.007 1253 T CB 1.648 70.662 68.868 0.243 0.000 1.219 1253 T HN 0.389 nan 8.240 nan 0.000 0.506 1254 K N -0.749 119.659 120.400 0.014 0.000 2.402 1254 K HA 0.261 4.581 4.320 -0.000 0.000 0.203 1254 K C 0.138 176.785 176.600 0.079 0.000 1.077 1254 K CA -0.179 55.993 56.287 -0.191 0.000 1.051 1254 K CB 0.633 32.615 32.500 -0.862 0.000 0.907 1254 K HN 0.629 nan 8.250 nan 0.000 0.554 1255 Y N -0.688 119.733 120.300 0.202 0.000 3.116 1255 Y HA 0.146 4.696 4.550 -0.000 0.000 0.220 1255 Y C -0.035 175.989 175.900 0.207 0.000 0.965 1255 Y CA -0.723 57.552 58.100 0.292 0.000 1.476 1255 Y CB 0.364 39.099 38.460 0.459 0.000 1.493 1255 Y HN -0.085 nan 8.280 nan 0.000 0.423 1256 Y N 2.884 123.444 120.300 0.434 0.000 2.805 1256 Y HA 0.315 4.865 4.550 -0.000 0.000 0.337 1256 Y C -0.505 175.433 175.900 0.063 0.000 1.252 1256 Y CA 1.196 59.463 58.100 0.278 0.000 1.515 1256 Y CB 0.472 39.145 38.460 0.354 0.000 1.305 1256 Y HN 0.149 nan 8.280 nan 0.000 0.600 1257 T N 5.780 119.833 114.554 -0.836 0.000 2.853 1257 T HA 0.173 4.523 4.350 -0.000 0.000 0.311 1257 T C 0.332 174.418 174.700 -1.024 0.000 1.307 1257 T CA -0.538 61.156 62.100 -0.676 0.000 1.019 1257 T CB 1.558 70.180 68.868 -0.410 0.000 1.264 1257 T HN 0.704 nan 8.240 nan 0.000 0.497 1258 K N 0.873 120.747 120.400 -0.877 0.000 2.147 1258 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 1258 K C 0.596 176.785 176.600 -0.685 0.000 1.049 1258 K CA 1.654 57.241 56.287 -1.166 0.000 0.936 1258 K CB 0.034 31.511 32.500 -1.704 0.000 0.722 1258 K HN 0.403 nan 8.250 nan 0.000 0.446 1259 D N 1.319 121.429 120.400 -0.484 0.000 2.137 1259 D HA -0.039 4.601 4.640 -0.000 0.000 0.202 1259 D C 2.068 178.251 176.300 -0.196 0.000 0.970 1259 D CA 0.631 54.464 54.000 -0.278 0.000 0.837 1259 D CB 0.016 40.681 40.800 -0.225 0.000 0.981 1259 D HN 0.130 nan 8.370 nan 0.000 0.475 1260 I N 1.279 121.685 120.570 -0.273 0.000 2.335 1260 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 1260 I C 2.302 178.367 176.117 -0.087 0.000 1.129 1260 I CA 1.139 62.329 61.300 -0.184 0.000 1.402 1260 I CB -1.050 36.804 38.000 -0.243 0.000 1.069 1260 I HN 0.129 nan 8.210 nan 0.000 0.424 1261 H N 1.335 120.233 119.070 -0.287 0.000 2.319 1261 H HA -0.197 4.359 4.556 -0.000 0.000 0.297 1261 H C 2.245 177.688 175.328 0.191 0.000 1.097 1261 H CA 2.176 58.221 56.048 -0.004 0.000 1.285 1261 H CB 0.248 30.026 29.762 0.026 0.000 1.368 1261 H HN 0.210 nan 8.280 nan 0.000 0.495 1262 K N -0.519 120.052 120.400 0.285 0.000 2.128 1262 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 1262 K C 2.406 179.156 176.600 0.249 0.000 1.050 1262 K CA 0.568 57.025 56.287 0.285 0.000 0.966 1262 K CB 0.140 32.729 32.500 0.148 0.000 0.759 1262 K HN 0.314 nan 8.250 nan 0.000 0.454 1263 A N 1.737 124.631 122.820 0.123 0.000 2.019 1263 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 1263 A C 2.295 179.946 177.584 0.112 0.000 1.164 1263 A CA 1.717 53.809 52.037 0.091 0.000 0.644 1263 A CB -0.543 18.472 19.000 0.026 0.000 0.805 1263 A HN 0.314 nan 8.150 nan 0.000 0.449 1264 A N -1.574 121.305 122.820 0.098 0.000 2.125 1264 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 1264 A C 1.579 179.125 177.584 -0.063 0.000 1.156 1264 A CA 1.042 53.096 52.037 0.027 0.000 0.671 1264 A CB -0.680 18.315 19.000 -0.008 0.000 0.794 1264 A HN 0.492 nan 8.150 nan 0.000 0.459 1265 F N -0.834 119.165 119.950 0.083 0.000 2.776 1265 F HA 0.146 4.673 4.527 -0.000 0.000 0.300 1265 F C 0.603 176.428 175.800 0.042 0.000 1.116 1265 F CA 0.096 58.142 58.000 0.076 0.000 1.375 1265 F CB 0.350 39.375 39.000 0.040 0.000 1.109 1265 F HN -0.141 nan 8.300 nan 0.000 0.585 1266 V N 3.564 123.581 119.914 0.171 0.000 2.356 1266 V HA 0.082 4.202 4.120 -0.000 0.000 0.258 1266 V C 0.045 176.168 176.094 0.048 0.000 1.065 1266 V CA -0.478 61.880 62.300 0.098 0.000 0.935 1266 V CB -0.099 31.771 31.823 0.078 0.000 1.061 1266 V HN -0.073 nan 8.190 nan 0.000 0.484 1267 L N 7.722 128.954 121.223 0.016 0.000 2.350 1267 L HA 0.514 4.854 4.340 -0.000 0.000 0.275 1267 L C -1.858 174.968 176.870 -0.074 0.000 1.099 1267 L CA -2.242 52.564 54.840 -0.056 0.000 0.808 1267 L CB 0.259 42.257 42.059 -0.102 0.000 1.149 1267 L HN 0.373 nan 8.230 nan 0.000 0.442 1268 P HA 0.101 nan 4.420 nan 0.000 0.269 1268 P C 0.458 177.683 177.300 -0.125 0.000 1.209 1268 P CA -0.386 62.676 63.100 -0.064 0.000 0.776 1268 P CB 0.689 32.364 31.700 -0.042 0.000 0.876 1269 K N 3.392 123.789 120.400 -0.005 0.000 2.077 1269 K HA -0.226 4.094 4.320 -0.000 0.000 0.213 1269 K C 1.579 178.159 176.600 -0.032 0.000 1.051 1269 K CA 2.247 58.533 56.287 -0.001 0.000 0.929 1269 K CB -1.290 31.241 32.500 0.051 0.000 0.715 1269 K HN 0.585 nan 8.250 nan 0.000 0.451 1270 F N -1.294 118.580 119.950 -0.126 0.000 2.365 1270 F HA 0.044 4.571 4.527 -0.000 0.000 0.300 1270 F C 1.400 177.079 175.800 -0.203 0.000 1.090 1270 F CA 0.548 58.441 58.000 -0.179 0.000 1.408 1270 F CB -0.454 38.389 39.000 -0.261 0.000 1.060 1270 F HN -0.138 nan 8.300 nan 0.000 0.534 1271 V N 0.170 119.489 119.914 -0.993 0.000 2.535 1271 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 1271 V C 2.422 178.291 176.094 -0.376 0.000 1.045 1271 V CA 1.703 63.520 62.300 -0.804 0.000 1.058 1271 V CB -0.599 30.742 31.823 -0.802 0.000 0.689 1271 V HN 0.429 nan 8.190 nan 0.000 0.461 1272 S N 0.449 115.994 115.700 -0.259 0.000 2.368 1272 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 1272 S C 1.667 176.199 174.600 -0.114 0.000 1.030 1272 S CA 1.576 59.692 58.200 -0.140 0.000 0.999 1272 S CB -0.459 62.689 63.200 -0.086 0.000 0.844 1272 S HN 0.565 nan 8.310 nan 0.000 0.459 1273 D N 1.601 121.935 120.400 -0.112 0.000 2.271 1273 D HA -0.059 4.581 4.640 -0.000 0.000 0.207 1273 D C 1.634 177.888 176.300 -0.077 0.000 0.983 1273 D CA 0.653 54.611 54.000 -0.071 0.000 0.878 1273 D CB -0.349 40.427 40.800 -0.041 0.000 0.920 1273 D HN 0.350 nan 8.370 nan 0.000 0.479 1274 L N 0.127 121.279 121.223 -0.119 0.000 2.217 1274 L HA 0.058 4.398 4.340 -0.000 0.000 0.211 1274 L C 1.553 178.373 176.870 -0.084 0.000 1.107 1274 L CA 0.255 55.031 54.840 -0.108 0.000 0.783 1274 L CB -0.117 41.848 42.059 -0.157 0.000 0.919 1274 L HN 0.108 nan 8.230 nan 0.000 0.442 1275 I N 0.000 120.520 120.570 -0.083 0.000 2.984 1275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1275 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 1275 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 1275 I HN 0.000 nan 8.210 nan 0.000 0.494