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 1gmy_1_B DATA FIRST_RESID 0 DATA SEQUENCE KLPASFDARE QWPQcPTIKE IRDQGScGSC WAFGAVEAIS DRIcIHTNAH DATA SEQUENCE VSVEVSAEDL LTccGSMcGD GcNGGYPAEA WNFWTRKGLV SGGLYESHVG DATA SEQUENCE cRPYSIPPcE HHVNGSRPPc TGEGDTPKcS KIcEPGYSPT YKQDKHYGYN DATA SEQUENCE SYSVSNSEKD IMAEIYKNGP VEGAFSVYSD FLLYKSGVYQ HVTGEMMGGH DATA SEQUENCE AIRILGWGVE NGTPYWLVAN SWNTDWGDNG FFKILRGQDH CGIESEVVAG DATA SEQUENCE IPR 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.511 176.600 -0.149 0.000 0.988 0 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 0 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 1 L N 2.672 123.775 121.223 -0.200 0.000 2.452 1 L HA 0.536 4.876 4.340 0.000 0.000 0.267 1 L C -1.100 175.769 176.870 -0.001 0.000 1.188 1 L CA -1.752 52.950 54.840 -0.229 0.000 0.821 1 L CB 0.572 42.483 42.059 -0.246 0.000 1.102 1 L HN 0.544 nan 8.230 nan 0.000 0.470 2 P HA 0.087 nan 4.420 nan 0.000 0.272 2 P C 0.006 177.500 177.300 0.323 0.000 1.230 2 P CA -0.434 62.782 63.100 0.194 0.000 0.788 2 P CB 1.042 32.869 31.700 0.212 0.000 0.949 3 A N 1.546 124.481 122.820 0.192 0.000 2.015 3 A HA 0.029 4.350 4.320 0.000 0.000 0.219 3 A C 0.985 178.720 177.584 0.252 0.000 1.163 3 A CA 1.131 53.284 52.037 0.194 0.000 0.646 3 A CB -0.389 18.653 19.000 0.070 0.000 0.806 3 A HN 0.580 nan 8.150 nan 0.000 0.448 4 S N -2.261 113.476 115.700 0.062 0.000 2.549 4 S HA 0.701 5.171 4.470 0.000 0.000 0.280 4 S C -1.330 172.981 174.600 -0.481 0.000 1.109 4 S CA -0.392 57.653 58.200 -0.260 0.000 0.905 4 S CB 1.653 64.757 63.200 -0.160 0.000 1.081 4 S HN 0.411 nan 8.310 nan 0.000 0.477 5 F N 2.091 121.365 119.950 -1.127 0.000 2.604 5 F HA 0.522 5.050 4.527 0.001 0.000 0.316 5 F C -1.965 173.462 175.800 -0.622 0.000 1.136 5 F CA -0.490 56.919 58.000 -0.984 0.000 0.989 5 F CB 1.563 39.538 39.000 -1.710 0.000 1.258 5 F HN 0.509 nan 8.300 nan 0.000 0.451 6 D N 4.254 123.997 120.400 -1.095 0.000 2.575 6 D HA 0.458 5.099 4.640 0.000 0.000 0.250 6 D C 0.428 176.259 176.300 -0.782 0.000 1.279 6 D CA 0.118 53.727 54.000 -0.651 0.000 0.925 6 D CB 2.152 42.714 40.800 -0.397 0.000 1.261 6 D HN 0.725 nan 8.370 nan 0.000 0.567 7 A N 4.429 127.024 122.820 -0.376 0.000 1.978 7 A HA -0.193 4.127 4.320 0.000 0.000 0.220 7 A C 1.963 179.568 177.584 0.034 0.000 1.170 7 A CA 1.221 53.266 52.037 0.012 0.000 0.636 7 A CB -0.185 19.096 19.000 0.469 0.000 0.810 7 A HN 0.654 nan 8.150 nan 0.000 0.448 8 R N -0.335 120.136 120.500 -0.050 0.000 2.096 8 R HA -0.129 4.211 4.340 0.000 0.000 0.235 8 R C 1.983 178.221 176.300 -0.104 0.000 1.127 8 R CA 1.626 57.709 56.100 -0.029 0.000 0.968 8 R CB -0.263 29.997 30.300 -0.067 0.000 0.861 8 R HN 0.704 nan 8.270 nan 0.000 0.440 9 E N 0.058 120.117 120.200 -0.235 0.000 2.112 9 E HA -0.176 4.174 4.350 0.000 0.000 0.190 9 E C 1.970 178.366 176.600 -0.340 0.000 0.979 9 E CA 0.604 56.846 56.400 -0.264 0.000 0.814 9 E CB 0.070 29.583 29.700 -0.311 0.000 0.762 9 E HN 0.118 nan 8.360 nan 0.000 0.460 10 Q N -0.064 119.412 119.800 -0.539 0.000 2.123 10 Q HA -0.105 4.235 4.340 0.000 0.000 0.199 10 Q C 0.062 175.618 176.000 -0.740 0.000 0.966 10 Q CA 1.054 56.375 55.803 -0.802 0.000 0.845 10 Q CB 0.276 28.198 28.738 -1.359 0.000 0.907 10 Q HN 0.271 nan 8.270 nan 0.000 0.439 11 W N 1.146 122.388 121.300 -0.097 0.000 1.759 11 W HA 0.314 4.974 4.660 -0.000 0.000 0.291 11 W C -1.938 174.554 176.519 -0.045 0.000 0.855 11 W CA -1.713 55.601 57.345 -0.052 0.000 2.167 11 W CB 0.895 30.347 29.460 -0.014 0.000 2.351 11 W HN 0.185 nan 8.180 nan 0.000 0.423 12 P HA -0.252 nan 4.420 nan 0.000 0.221 12 P C 1.584 178.926 177.300 0.069 0.000 1.145 12 P CA 1.710 64.834 63.100 0.041 0.000 0.795 12 P CB 0.155 31.844 31.700 -0.017 0.000 0.775 13 Q N -0.363 119.487 119.800 0.083 0.000 2.488 13 Q HA -0.056 4.284 4.340 0.000 0.000 0.211 13 Q C 0.127 176.213 176.000 0.142 0.000 0.967 13 Q CA 0.727 56.579 55.803 0.082 0.000 0.926 13 Q CB -1.063 27.666 28.738 -0.016 0.000 0.992 13 Q HN 0.196 nan 8.270 nan 0.000 0.506 14 c N 4.411 123.099 118.600 0.148 0.000 2.248 14 c HA 0.322 4.892 4.570 0.000 0.000 0.320 14 c C -1.122 173.027 174.090 0.097 0.000 1.065 14 c CA -1.269 55.132 56.329 0.119 0.000 1.558 14 c CB 0.746 43.318 42.510 0.104 0.000 1.787 14 c HN 0.328 nan 8.230 nan 0.000 0.426 15 P HA -0.163 nan 4.420 nan 0.000 0.219 15 P C 1.501 178.839 177.300 0.063 0.000 1.146 15 P CA 1.828 64.970 63.100 0.070 0.000 0.808 15 P CB -0.110 31.626 31.700 0.060 0.000 0.779 16 T N -2.524 112.054 114.554 0.041 0.000 2.962 16 T HA -0.073 4.277 4.350 0.000 0.000 0.270 16 T C 1.964 176.696 174.700 0.053 0.000 1.088 16 T CA 0.601 62.715 62.100 0.023 0.000 1.127 16 T CB -1.227 67.624 68.868 -0.027 0.000 0.883 16 T HN 0.069 nan 8.240 nan 0.000 0.493 17 I N 0.848 121.467 120.570 0.083 0.000 2.361 17 I HA -0.110 4.060 4.170 0.000 0.000 0.251 17 I C 2.564 178.795 176.117 0.191 0.000 1.133 17 I CA 1.329 62.706 61.300 0.129 0.000 1.413 17 I CB -0.254 37.842 38.000 0.160 0.000 1.073 17 I HN 0.265 nan 8.210 nan 0.000 0.424 18 K N 0.444 120.949 120.400 0.176 0.000 2.361 18 K HA -0.003 4.317 4.320 0.000 0.000 0.196 18 K C 0.772 177.542 176.600 0.284 0.000 1.039 18 K CA 0.018 56.454 56.287 0.249 0.000 1.001 18 K CB 0.047 32.637 32.500 0.150 0.000 0.795 18 K HN 0.274 nan 8.250 nan 0.000 0.495 19 E N 1.869 122.162 120.200 0.156 0.000 2.344 19 E HA 0.029 4.379 4.350 0.000 0.000 0.270 19 E C -0.706 175.900 176.600 0.009 0.000 1.021 19 E CA -0.209 56.243 56.400 0.087 0.000 0.887 19 E CB 0.556 30.284 29.700 0.046 0.000 0.997 19 E HN -0.055 nan 8.360 nan 0.000 0.429 20 I N 5.087 125.642 120.570 -0.025 0.000 2.377 20 I HA 0.318 4.488 4.170 0.000 0.000 0.293 20 I C 0.619 176.710 176.117 -0.043 0.000 0.987 20 I CA -0.426 60.798 61.300 -0.126 0.000 1.185 20 I CB 1.307 39.207 38.000 -0.166 0.000 1.341 20 I HN 0.649 nan 8.210 nan 0.000 0.455 21 R N 3.077 123.546 120.500 -0.052 0.000 2.705 21 R HA 0.507 4.847 4.340 0.000 0.000 0.246 21 R C -0.840 175.391 176.300 -0.115 0.000 1.142 21 R CA -0.888 55.204 56.100 -0.014 0.000 1.114 21 R CB 1.138 31.511 30.300 0.122 0.000 1.256 21 R HN 0.426 nan 8.270 nan 0.000 0.536 22 D N 0.723 121.030 120.400 -0.156 0.000 2.542 22 D HA 0.029 4.669 4.640 0.000 0.000 0.252 22 D C 0.186 176.217 176.300 -0.448 0.000 1.222 22 D CA -0.327 53.556 54.000 -0.196 0.000 0.895 22 D CB 1.567 42.385 40.800 0.031 0.000 1.207 22 D HN 0.577 nan 8.370 nan 0.000 0.558 23 Q N 2.750 122.094 119.800 -0.761 0.000 2.488 23 Q HA 0.197 4.537 4.340 0.000 0.000 0.211 23 Q C 1.071 177.064 176.000 -0.012 0.000 0.967 23 Q CA 0.451 55.696 55.803 -0.929 0.000 0.926 23 Q CB 0.048 28.267 28.738 -0.864 0.000 0.992 23 Q HN 0.552 nan 8.270 nan 0.000 0.506 24 G N 1.291 110.155 108.800 0.106 0.000 2.601 24 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 24 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 24 G C -0.423 174.476 174.900 -0.002 0.000 1.294 24 G CA -0.067 45.077 45.100 0.073 0.000 0.912 24 G HN 0.360 nan 8.290 nan 0.000 0.574 25 S N -0.003 115.641 115.700 -0.094 0.000 4.087 25 S HA 0.477 4.948 4.470 0.000 0.000 0.213 25 S C -0.042 174.531 174.600 -0.045 0.000 1.415 25 S CA 0.449 58.577 58.200 -0.118 0.000 0.893 25 S CB -0.245 62.860 63.200 -0.159 0.000 1.529 25 S HN 1.526 nan 8.310 nan 0.000 0.457 26 c N 0.994 119.603 118.600 0.016 0.000 3.113 26 c HA 0.639 5.209 4.570 0.000 0.000 0.376 26 c C 0.808 174.958 174.090 0.101 0.000 1.077 26 c CA -0.661 55.707 56.329 0.066 0.000 1.253 26 c CB 0.528 43.107 42.510 0.115 0.000 1.637 26 c HN 0.684 nan 8.230 nan 0.000 0.535 27 G N 3.475 112.348 108.800 0.121 0.000 3.455 27 G HA2 0.291 4.252 3.960 0.000 0.000 0.250 27 G HA3 0.291 4.252 3.960 0.000 0.000 0.250 27 G C 0.845 175.894 174.900 0.248 0.000 1.071 27 G CA 0.509 45.709 45.100 0.166 0.000 1.812 27 G HN 1.363 nan 8.290 nan 0.000 0.643 28 S N -1.075 114.718 115.700 0.155 0.000 2.660 28 S HA -0.068 4.402 4.470 0.000 0.000 0.227 28 S C 2.257 176.764 174.600 -0.156 0.000 0.948 28 S CA 0.226 58.397 58.200 -0.047 0.000 0.948 28 S CB -0.921 62.334 63.200 0.093 0.000 0.779 28 S HN 0.747 nan 8.310 nan 0.000 0.487 29 C N 1.399 120.714 119.300 0.024 0.000 2.396 29 C HA -0.112 4.348 4.460 0.000 0.000 0.277 29 C C 2.690 177.643 174.990 -0.062 0.000 1.231 29 C CA 0.601 59.601 59.018 -0.030 0.000 1.775 29 C CB -2.096 25.613 27.740 -0.052 0.000 2.036 29 C HN 0.887 nan 8.230 nan 0.000 0.484 30 W N 2.402 123.700 121.300 -0.004 0.000 2.342 30 W HA 0.007 4.667 4.660 0.000 0.000 0.297 30 W C 2.184 178.689 176.519 -0.022 0.000 1.213 30 W CA 1.465 58.800 57.345 -0.018 0.000 1.251 30 W CB -1.469 27.972 29.460 -0.032 0.000 1.136 30 W HN 0.495 nan 8.180 nan 0.000 0.526 31 A N 0.551 122.741 122.820 -1.050 0.000 1.898 31 A HA 0.007 4.327 4.320 0.000 0.000 0.214 31 A C 1.875 179.068 177.584 -0.652 0.000 1.183 31 A CA 1.047 52.441 52.037 -1.073 0.000 0.622 31 A CB -1.305 16.751 19.000 -1.573 0.000 0.824 31 A HN 0.160 nan 8.150 nan 0.000 0.444 32 F N 0.657 120.284 119.950 -0.539 0.000 2.102 32 F HA -0.041 4.486 4.527 0.000 0.000 0.298 32 F C 2.675 178.287 175.800 -0.313 0.000 1.105 32 F CA 1.351 59.106 58.000 -0.408 0.000 1.239 32 F CB -0.859 37.921 39.000 -0.367 0.000 0.991 32 F HN 0.281 nan 8.300 nan 0.000 0.474 33 G N -0.603 108.150 108.800 -0.077 0.000 2.442 33 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 33 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 33 G C 1.847 176.699 174.900 -0.081 0.000 1.141 33 G CA 0.980 46.048 45.100 -0.053 0.000 0.763 33 G HN 0.485 nan 8.290 nan 0.000 0.554 34 A N 0.604 123.311 122.820 -0.190 0.000 1.841 34 A HA 0.066 4.386 4.320 0.000 0.000 0.214 34 A C 2.733 179.865 177.584 -0.753 0.000 1.195 34 A CA 2.669 54.395 52.037 -0.519 0.000 0.611 34 A CB -1.041 17.567 19.000 -0.653 0.000 0.835 34 A HN 0.932 nan 8.150 nan 0.000 0.443 35 V N -1.553 117.969 119.914 -0.653 0.000 2.594 35 V HA -0.248 3.873 4.120 0.000 0.000 0.253 35 V C 1.842 177.640 176.094 -0.493 0.000 1.069 35 V CA 2.509 64.427 62.300 -0.637 0.000 1.082 35 V CB -1.088 30.373 31.823 -0.604 0.000 0.680 35 V HN 0.614 nan 8.190 nan 0.000 0.469 36 E N 1.449 121.428 120.200 -0.368 0.000 2.028 36 E HA -0.029 4.321 4.350 0.000 0.000 0.191 36 E C 2.431 178.912 176.600 -0.198 0.000 0.988 36 E CA 1.405 57.669 56.400 -0.227 0.000 0.799 36 E CB -0.477 29.146 29.700 -0.128 0.000 0.755 36 E HN 0.694 nan 8.360 nan 0.000 0.447 37 A N 0.943 123.660 122.820 -0.172 0.000 1.969 37 A HA -0.141 4.180 4.320 0.000 0.000 0.218 37 A C 2.154 179.623 177.584 -0.192 0.000 1.169 37 A CA 0.957 52.962 52.037 -0.053 0.000 0.635 37 A CB -0.535 18.600 19.000 0.224 0.000 0.810 37 A HN 0.144 nan 8.150 nan 0.000 0.445 38 I N -0.404 119.826 120.570 -0.567 0.000 2.315 38 I HA -0.205 3.965 4.170 0.000 0.000 0.248 38 I C 2.653 178.501 176.117 -0.449 0.000 1.117 38 I CA 1.248 62.065 61.300 -0.805 0.000 1.404 38 I CB -0.251 36.877 38.000 -1.454 0.000 1.071 38 I HN 0.225 nan 8.210 nan 0.000 0.419 39 S N 0.658 116.136 115.700 -0.371 0.000 2.353 39 S HA -0.209 4.262 4.470 0.000 0.000 0.222 39 S C 1.606 176.111 174.600 -0.158 0.000 1.035 39 S CA 1.645 59.696 58.200 -0.249 0.000 1.025 39 S CB -0.376 62.697 63.200 -0.211 0.000 0.902 39 S HN 0.439 nan 8.310 nan 0.000 0.440 40 D N 1.068 121.391 120.400 -0.128 0.000 2.104 40 D HA -0.093 4.547 4.640 0.000 0.000 0.194 40 D C 2.142 178.378 176.300 -0.106 0.000 0.994 40 D CA 1.080 55.025 54.000 -0.092 0.000 0.830 40 D CB -0.317 40.448 40.800 -0.058 0.000 0.959 40 D HN 0.316 nan 8.370 nan 0.000 0.452 41 R N 0.132 120.596 120.500 -0.060 0.000 2.096 41 R HA -0.002 4.339 4.340 0.000 0.000 0.235 41 R C 2.598 178.987 176.300 0.147 0.000 1.127 41 R CA 0.524 56.674 56.100 0.083 0.000 0.968 41 R CB -0.255 30.107 30.300 0.104 0.000 0.861 41 R HN 0.246 nan 8.270 nan 0.000 0.440 42 I N -0.029 120.571 120.570 0.049 0.000 2.208 42 I HA -0.389 3.781 4.170 0.000 0.000 0.245 42 I C 2.759 178.912 176.117 0.060 0.000 1.097 42 I CA 1.080 62.428 61.300 0.079 0.000 1.363 42 I CB -0.333 37.651 38.000 -0.028 0.000 1.051 42 I HN 0.354 nan 8.210 nan 0.000 0.413 43 c N 1.083 119.684 118.600 0.002 0.000 2.466 43 c HA -0.072 4.499 4.570 0.000 0.000 0.278 43 c C 2.712 176.798 174.090 -0.008 0.000 1.288 43 c CA 0.441 56.779 56.329 0.015 0.000 1.722 43 c CB -0.819 41.696 42.510 0.009 0.000 2.017 43 c HN 0.398 nan 8.230 nan 0.000 0.488 44 I N -0.012 120.468 120.570 -0.151 0.000 2.286 44 I HA -0.177 3.993 4.170 0.000 0.000 0.248 44 I C 2.149 178.098 176.117 -0.279 0.000 1.115 44 I CA 1.472 62.528 61.300 -0.406 0.000 1.392 44 I CB -0.576 36.898 38.000 -0.877 0.000 1.065 44 I HN 0.507 nan 8.210 nan 0.000 0.418 45 H N -0.085 118.953 119.070 -0.054 0.000 2.539 45 H HA 0.126 4.682 4.556 0.000 0.000 0.269 45 H C 0.611 175.969 175.328 0.050 0.000 0.980 45 H CA 0.437 56.497 56.048 0.021 0.000 1.152 45 H CB 0.059 29.854 29.762 0.054 0.000 1.407 45 H HN 0.328 nan 8.280 nan 0.000 0.564 46 T N -1.137 113.499 114.554 0.138 0.000 2.902 46 T HA 0.154 4.504 4.350 0.000 0.000 0.283 46 T C 1.223 175.988 174.700 0.108 0.000 1.009 46 T CA -0.897 61.272 62.100 0.115 0.000 1.051 46 T CB 1.896 70.821 68.868 0.095 0.000 0.999 46 T HN 0.069 nan 8.240 nan 0.000 0.474 47 N N 1.532 120.288 118.700 0.092 0.000 2.166 47 N HA -0.079 4.661 4.740 0.000 0.000 0.186 47 N C 1.656 177.248 175.510 0.136 0.000 1.019 47 N CA 1.265 54.375 53.050 0.099 0.000 0.856 47 N CB -0.402 38.128 38.487 0.071 0.000 0.993 47 N HN 0.861 nan 8.380 nan 0.000 0.426 48 A N 1.724 124.589 122.820 0.076 0.000 2.327 48 A HA -0.020 4.300 4.320 0.000 0.000 0.228 48 A C 0.051 177.485 177.584 -0.251 0.000 1.275 48 A CA -0.263 51.764 52.037 -0.017 0.000 0.875 48 A CB -1.129 17.832 19.000 -0.065 0.000 0.925 48 A HN 0.505 nan 8.150 nan 0.000 0.493 49 H N -1.728 117.368 119.070 0.044 0.000 2.404 49 H HA -0.155 4.401 4.556 0.000 0.000 0.323 49 H C -0.379 174.969 175.328 0.034 0.000 1.029 49 H CA 0.522 56.593 56.048 0.039 0.000 1.111 49 H CB -2.797 26.994 29.762 0.048 0.000 1.524 49 H HN 0.161 nan 8.280 nan 0.000 0.394 50 V N 0.825 120.687 119.914 -0.086 0.000 2.644 50 V HA -0.021 4.100 4.120 0.000 0.000 0.305 50 V C 1.092 177.161 176.094 -0.041 0.000 1.053 50 V CA 1.205 63.458 62.300 -0.080 0.000 1.186 50 V CB 1.171 32.987 31.823 -0.011 0.000 0.895 50 V HN 0.709 nan 8.190 nan 0.000 0.490 51 S N 4.492 120.167 115.700 -0.041 0.000 2.530 51 S HA 0.732 5.202 4.470 0.000 0.000 0.322 51 S C -0.779 173.795 174.600 -0.043 0.000 1.085 51 S CA -0.566 57.619 58.200 -0.026 0.000 1.096 51 S CB 1.104 64.312 63.200 0.014 0.000 0.988 51 S HN 0.946 nan 8.310 nan 0.000 0.466 52 V N 2.204 122.061 119.914 -0.096 0.000 2.888 52 V HA 0.647 4.767 4.120 0.000 0.000 0.309 52 V C -0.632 175.378 176.094 -0.139 0.000 1.114 52 V CA -0.949 61.282 62.300 -0.115 0.000 0.940 52 V CB 1.815 33.509 31.823 -0.215 0.000 1.021 52 V HN 0.813 nan 8.190 nan 0.000 0.426 53 E N 2.350 122.485 120.200 -0.108 0.000 2.089 53 E HA 0.485 4.835 4.350 0.000 0.000 0.284 53 E C -0.695 175.804 176.600 -0.169 0.000 1.023 53 E CA -0.467 55.855 56.400 -0.128 0.000 0.819 53 E CB 1.655 31.301 29.700 -0.090 0.000 1.076 53 E HN 0.728 nan 8.360 nan 0.000 0.396 54 V N 3.559 123.337 119.914 -0.228 0.000 2.614 54 V HA -0.035 4.085 4.120 0.000 0.000 0.291 54 V C 0.614 176.551 176.094 -0.262 0.000 1.049 54 V CA -0.105 62.046 62.300 -0.248 0.000 1.038 54 V CB 1.462 33.083 31.823 -0.338 0.000 0.980 54 V HN 0.612 nan 8.190 nan 0.000 0.481 55 S N 4.156 119.733 115.700 -0.204 0.000 2.466 55 S HA 0.246 4.716 4.470 0.000 0.000 0.286 55 S C 1.310 175.734 174.600 -0.293 0.000 1.221 55 S CA -0.103 57.977 58.200 -0.199 0.000 1.091 55 S CB 0.593 63.733 63.200 -0.099 0.000 0.956 55 S HN 0.960 nan 8.310 nan 0.000 0.501 56 A N 4.636 127.185 122.820 -0.450 0.000 1.933 56 A HA -0.049 4.271 4.320 0.000 0.000 0.218 56 A C 1.969 179.366 177.584 -0.311 0.000 1.175 56 A CA 1.725 53.339 52.037 -0.705 0.000 0.628 56 A CB -0.750 17.325 19.000 -1.542 0.000 0.814 56 A HN 0.853 nan 8.150 nan 0.000 0.444 57 E N 0.307 120.484 120.200 -0.038 0.000 2.058 57 E HA -0.236 4.114 4.350 0.000 0.000 0.194 57 E C 1.669 178.264 176.600 -0.009 0.000 0.997 57 E CA 1.663 58.105 56.400 0.069 0.000 0.801 57 E CB -0.274 29.480 29.700 0.091 0.000 0.746 57 E HN 0.532 nan 8.360 nan 0.000 0.450 58 D N -0.799 119.595 120.400 -0.010 0.000 2.104 58 D HA -0.166 4.474 4.640 0.000 0.000 0.194 58 D C 1.873 178.156 176.300 -0.028 0.000 0.994 58 D CA 1.080 55.114 54.000 0.058 0.000 0.830 58 D CB -0.221 40.644 40.800 0.110 0.000 0.959 58 D HN 0.259 nan 8.370 nan 0.000 0.452 59 L N 0.115 121.255 121.223 -0.139 0.000 2.005 59 L HA -0.003 4.337 4.340 0.000 0.000 0.207 59 L C 2.205 178.920 176.870 -0.259 0.000 1.072 59 L CA 1.391 56.064 54.840 -0.279 0.000 0.744 59 L CB -1.080 40.794 42.059 -0.309 0.000 0.895 59 L HN 0.191 nan 8.230 nan 0.000 0.433 60 L N -0.551 120.519 121.223 -0.255 0.000 2.079 60 L HA -0.179 4.162 4.340 0.000 0.000 0.210 60 L C 2.373 179.268 176.870 0.041 0.000 1.081 60 L CA 2.651 57.421 54.840 -0.117 0.000 0.752 60 L CB -1.089 40.915 42.059 -0.092 0.000 0.896 60 L HN 0.645 nan 8.230 nan 0.000 0.433 61 T N -5.526 109.019 114.554 -0.015 0.000 3.039 61 T HA -0.038 4.313 4.350 0.000 0.000 0.250 61 T C 1.700 176.390 174.700 -0.016 0.000 1.052 61 T CA 0.805 62.908 62.100 0.004 0.000 1.125 61 T CB -1.041 67.829 68.868 0.004 0.000 0.908 61 T HN 0.382 nan 8.240 nan 0.000 0.473 62 c N 0.680 119.241 118.600 -0.064 0.000 2.780 62 c HA 0.401 4.971 4.570 0.000 0.000 0.267 62 c C 2.910 176.883 174.090 -0.195 0.000 1.266 62 c CA -0.680 55.629 56.329 -0.032 0.000 1.709 62 c CB -1.612 40.996 42.510 0.163 0.000 1.975 62 c HN 0.795 nan 8.230 nan 0.000 0.582 63 c N 0.979 119.257 118.600 -0.536 0.000 2.446 63 c HA 0.391 4.961 4.570 0.000 0.000 0.277 63 c C 1.777 175.811 174.090 -0.094 0.000 1.275 63 c CA 1.721 57.682 56.329 -0.613 0.000 1.727 63 c CB -1.481 40.684 42.510 -0.575 0.000 2.010 63 c HN 0.795 nan 8.230 nan 0.000 0.486 64 G N -0.132 108.639 108.800 -0.048 0.000 2.568 64 G HA2 -0.246 3.714 3.960 0.000 0.000 0.222 64 G HA3 -0.246 3.714 3.960 0.000 0.000 0.222 64 G C 0.838 175.731 174.900 -0.011 0.000 1.321 64 G CA 0.664 45.764 45.100 0.001 0.000 0.893 64 G HN 1.333 nan 8.290 nan 0.000 0.569 65 S N -0.996 114.707 115.700 0.006 0.000 2.440 65 S HA -0.151 4.319 4.470 0.000 0.000 0.238 65 S C 2.359 176.974 174.600 0.025 0.000 1.010 65 S CA 2.441 60.643 58.200 0.003 0.000 0.972 65 S CB -0.243 62.967 63.200 0.015 0.000 0.774 65 S HN 1.304 nan 8.310 nan 0.000 0.501 66 M N 1.596 121.220 119.600 0.040 0.000 2.149 66 M HA 0.011 4.491 4.480 0.000 0.000 0.261 66 M C 1.734 178.080 176.300 0.076 0.000 1.064 66 M CA 1.195 56.532 55.300 0.062 0.000 1.102 66 M CB -1.086 31.577 32.600 0.105 0.000 1.369 66 M HN 0.473 nan 8.290 nan 0.000 0.408 67 c N 0.544 119.137 118.600 -0.011 0.000 2.697 67 c HA 0.611 5.181 4.570 0.000 0.000 0.267 67 c C 1.447 175.266 174.090 -0.453 0.000 1.278 67 c CA 0.236 56.463 56.329 -0.171 0.000 1.708 67 c CB -1.730 40.557 42.510 -0.372 0.000 1.860 67 c HN 0.865 nan 8.230 nan 0.000 0.589 68 G N 0.943 109.596 108.800 -0.244 0.000 2.395 68 G HA2 -0.100 3.860 3.960 0.000 0.000 0.201 68 G HA3 -0.100 3.860 3.960 0.000 0.000 0.201 68 G C -1.180 173.535 174.900 -0.309 0.000 1.206 68 G CA -0.010 44.808 45.100 -0.470 0.000 1.210 68 G HN 0.171 nan 8.290 nan 0.000 0.557 69 D N 2.010 122.207 120.400 -0.338 0.000 2.980 69 D HA 0.471 5.111 4.640 0.000 0.000 0.333 69 D C 1.470 177.753 176.300 -0.028 0.000 1.356 69 D CA 1.310 55.224 54.000 -0.143 0.000 0.847 69 D CB 0.106 40.837 40.800 -0.115 0.000 1.122 69 D HN 1.422 nan 8.370 nan 0.000 0.475 70 G N 1.014 109.850 108.800 0.059 0.000 2.690 70 G HA2 -0.442 3.519 3.960 0.000 0.000 0.334 70 G HA3 -0.442 3.519 3.960 0.000 0.000 0.334 70 G C 1.425 176.543 174.900 0.363 0.000 1.250 70 G CA 0.672 45.949 45.100 0.295 0.000 0.994 70 G HN 0.465 nan 8.290 nan 0.000 0.549 71 c N 1.701 120.425 118.600 0.206 0.000 2.511 71 c HA 0.154 4.724 4.570 0.000 0.000 0.277 71 c C 2.066 176.235 174.090 0.131 0.000 1.451 71 c CA 0.878 57.311 56.329 0.173 0.000 1.735 71 c CB -1.398 41.169 42.510 0.094 0.000 1.704 71 c HN 0.545 nan 8.230 nan 0.000 0.571 72 N N 0.628 119.386 118.700 0.096 0.000 2.235 72 N HA 0.266 5.007 4.740 0.000 0.000 0.209 72 N C 0.639 176.152 175.510 0.004 0.000 1.122 72 N CA 0.789 53.859 53.050 0.034 0.000 0.845 72 N CB 0.620 39.102 38.487 -0.007 0.000 1.004 72 N HN 0.600 nan 8.380 nan 0.000 0.499 73 G N -1.112 107.728 108.800 0.066 0.000 2.539 73 G HA2 0.309 4.270 3.960 0.000 0.000 0.686 73 G HA3 0.309 4.270 3.960 0.000 0.000 0.686 73 G C -0.540 174.037 174.900 -0.538 0.000 1.258 73 G CA -0.602 44.461 45.100 -0.061 0.000 0.846 73 G HN 0.436 nan 8.290 nan 0.000 0.647 74 G N -1.090 107.141 108.800 -0.948 0.000 2.619 74 G HA2 0.734 4.695 3.960 0.000 0.000 0.305 74 G HA3 0.734 4.695 3.960 0.000 0.000 0.305 74 G C -1.700 172.547 174.900 -1.088 0.000 1.330 74 G CA -0.680 43.433 45.100 -1.646 0.000 0.789 74 G HN 1.099 nan 8.290 nan 0.000 0.487 75 Y N 0.358 120.315 120.300 -0.572 0.000 2.369 75 Y HA 0.395 4.945 4.550 0.000 0.000 0.337 75 Y C -1.610 174.328 175.900 0.062 0.000 0.961 75 Y CA -1.849 56.151 58.100 -0.166 0.000 1.186 75 Y CB 2.396 40.777 38.460 -0.133 0.000 1.139 75 Y HN 0.265 nan 8.280 nan 0.000 0.494 76 P HA -0.284 nan 4.420 nan 0.000 0.216 76 P C 1.419 178.973 177.300 0.424 0.000 1.153 76 P CA 2.417 65.754 63.100 0.395 0.000 0.858 76 P CB 0.309 32.181 31.700 0.286 0.000 0.789 77 A N -0.098 122.887 122.820 0.275 0.000 1.940 77 A HA -0.226 4.094 4.320 0.000 0.000 0.219 77 A C 2.109 179.851 177.584 0.262 0.000 1.176 77 A CA 1.651 53.813 52.037 0.208 0.000 0.631 77 A CB -1.025 18.030 19.000 0.092 0.000 0.814 77 A HN 0.103 nan 8.150 nan 0.000 0.446 78 E N -0.376 119.974 120.200 0.250 0.000 2.358 78 E HA 0.078 4.428 4.350 0.000 0.000 0.195 78 E C 2.175 178.979 176.600 0.339 0.000 1.010 78 E CA 0.847 57.391 56.400 0.241 0.000 0.856 78 E CB -0.388 29.412 29.700 0.167 0.000 0.795 78 E HN 0.590 nan 8.360 nan 0.000 0.504 79 A N 0.184 123.245 122.820 0.402 0.000 1.873 79 A HA -0.143 4.177 4.320 0.000 0.000 0.215 79 A C 1.852 179.621 177.584 0.309 0.000 1.186 79 A CA 0.961 53.227 52.037 0.381 0.000 0.616 79 A CB -0.919 18.290 19.000 0.348 0.000 0.823 79 A HN 0.250 nan 8.150 nan 0.000 0.442 80 W N 0.213 121.644 121.300 0.219 0.000 2.402 80 W HA -0.039 4.622 4.660 0.001 0.000 0.286 80 W C 2.224 178.931 176.519 0.314 0.000 1.221 80 W CA 0.976 58.475 57.345 0.258 0.000 1.257 80 W CB -0.471 29.075 29.460 0.144 0.000 1.120 80 W HN 0.490 nan 8.180 nan 0.000 0.551 81 N N -0.298 118.667 118.700 0.441 0.000 2.188 81 N HA -0.221 4.520 4.740 0.000 0.000 0.184 81 N C 1.829 177.505 175.510 0.277 0.000 1.018 81 N CA 1.168 54.393 53.050 0.291 0.000 0.858 81 N CB -0.416 38.199 38.487 0.214 0.000 0.989 81 N HN 0.071 nan 8.380 nan 0.000 0.426 82 F N 0.772 120.843 119.950 0.201 0.000 2.102 82 F HA -0.176 4.351 4.527 0.000 0.000 0.298 82 F C 2.105 178.012 175.800 0.179 0.000 1.105 82 F CA 1.493 59.591 58.000 0.163 0.000 1.239 82 F CB -0.660 38.435 39.000 0.158 0.000 0.991 82 F HN 0.190 nan 8.300 nan 0.000 0.474 83 W N 1.624 122.958 121.300 0.057 0.000 2.342 83 W HA -0.232 4.428 4.660 0.000 0.000 0.297 83 W C 2.660 179.132 176.519 -0.079 0.000 1.213 83 W CA 3.118 60.409 57.345 -0.089 0.000 1.251 83 W CB -1.006 28.403 29.460 -0.085 0.000 1.136 83 W HN 0.194 nan 8.180 nan 0.000 0.526 84 T N -1.800 112.738 114.554 -0.027 0.000 2.942 84 T HA -0.020 4.330 4.350 0.000 0.000 0.265 84 T C 1.880 176.532 174.700 -0.080 0.000 1.062 84 T CA 1.282 63.272 62.100 -0.183 0.000 1.139 84 T CB -0.324 68.481 68.868 -0.105 0.000 0.883 84 T HN 0.242 nan 8.240 nan 0.000 0.468 85 R N 0.740 121.193 120.500 -0.078 0.000 2.066 85 R HA 0.238 4.578 4.340 0.000 0.000 0.224 85 R C 2.258 178.499 176.300 -0.099 0.000 1.122 85 R CA 0.730 56.784 56.100 -0.077 0.000 0.974 85 R CB 0.073 30.337 30.300 -0.061 0.000 0.871 85 R HN 0.226 nan 8.270 nan 0.000 0.435 86 K N -0.381 119.784 120.400 -0.392 0.000 2.391 86 K HA 0.220 4.540 4.320 0.000 0.000 0.197 86 K C 0.623 176.846 176.600 -0.627 0.000 1.087 86 K CA 0.694 56.692 56.287 -0.481 0.000 1.012 86 K CB 1.384 33.299 32.500 -0.975 0.000 0.925 86 K HN 0.322 nan 8.250 nan 0.000 0.547 87 G N 1.666 110.012 108.800 -0.758 0.000 2.829 87 G HA2 -0.232 3.728 3.960 0.000 0.000 0.628 87 G HA3 -0.232 3.728 3.960 0.000 0.000 0.628 87 G C -0.939 173.732 174.900 -0.380 0.000 1.412 87 G CA -0.750 43.794 45.100 -0.925 0.000 0.864 87 G HN 0.103 nan 8.290 nan 0.000 0.544 88 L N -0.207 120.925 121.223 -0.152 0.000 2.431 88 L HA 0.686 5.026 4.340 0.000 0.000 0.266 88 L C 0.936 177.773 176.870 -0.056 0.000 0.978 88 L CA -1.261 53.571 54.840 -0.013 0.000 0.822 88 L CB 2.063 44.150 42.059 0.048 0.000 1.310 88 L HN 1.028 nan 8.230 nan 0.000 0.409 89 V N -0.634 119.214 119.914 -0.110 0.000 3.295 89 V HA 0.649 4.769 4.120 0.000 0.000 0.308 89 V C 0.541 176.628 176.094 -0.012 0.000 1.068 89 V CA -0.503 61.742 62.300 -0.091 0.000 1.062 89 V CB 1.489 33.191 31.823 -0.201 0.000 1.162 89 V HN 0.876 nan 8.190 nan 0.000 0.456 90 S N -0.079 115.619 115.700 -0.003 0.000 2.632 90 S HA 0.808 5.278 4.470 0.000 0.000 0.267 90 S C 0.173 174.681 174.600 -0.154 0.000 1.276 90 S CA 0.053 58.210 58.200 -0.070 0.000 0.998 90 S CB 0.903 64.081 63.200 -0.037 0.000 0.953 90 S HN 2.363 nan 8.310 nan 0.000 0.547 91 G N -0.232 108.477 108.800 -0.151 0.000 2.289 91 G HA2 0.528 4.488 3.960 0.000 0.000 0.315 91 G HA3 0.528 4.488 3.960 0.000 0.000 0.315 91 G C -0.237 174.601 174.900 -0.105 0.000 1.587 91 G CA -0.360 44.658 45.100 -0.137 0.000 0.949 91 G HN 0.981 nan 8.290 nan 0.000 0.626 92 G N 0.192 108.945 108.800 -0.078 0.000 2.509 92 G HA2 0.629 4.589 3.960 0.000 0.000 0.269 92 G HA3 0.629 4.589 3.960 0.000 0.000 0.269 92 G C 0.627 175.534 174.900 0.012 0.000 1.416 92 G CA -1.015 44.060 45.100 -0.040 0.000 1.052 92 G HN 0.764 nan 8.290 nan 0.000 0.542 93 L N -0.918 120.330 121.223 0.042 0.000 2.473 93 L HA 0.111 4.451 4.340 0.000 0.000 0.265 93 L C 0.493 177.450 176.870 0.146 0.000 1.243 93 L CA -0.658 54.255 54.840 0.122 0.000 0.822 93 L CB 0.220 42.345 42.059 0.111 0.000 1.101 93 L HN 0.508 nan 8.230 nan 0.000 0.507 94 Y N 2.431 122.805 120.300 0.123 0.000 2.810 94 Y HA -0.125 4.425 4.550 0.000 0.000 0.332 94 Y C 1.223 177.107 175.900 -0.026 0.000 1.243 94 Y CA 0.185 58.322 58.100 0.063 0.000 1.537 94 Y CB -0.174 38.340 38.460 0.089 0.000 1.265 94 Y HN 0.718 nan 8.280 nan 0.000 0.572 95 E N 1.215 120.970 120.200 -0.741 0.000 2.805 95 E HA -0.369 3.981 4.350 0.000 0.000 0.266 95 E C 0.565 176.912 176.600 -0.421 0.000 1.092 95 E CA 0.981 56.954 56.400 -0.712 0.000 0.781 95 E CB -1.932 27.386 29.700 -0.638 0.000 1.379 95 E HN 0.639 nan 8.360 nan 0.000 0.433 96 S N -0.592 114.942 115.700 -0.277 0.000 2.461 96 S HA -0.147 4.323 4.470 0.000 0.000 0.228 96 S C 0.902 175.478 174.600 -0.039 0.000 1.005 96 S CA 0.747 58.891 58.200 -0.093 0.000 0.942 96 S CB -0.487 62.695 63.200 -0.031 0.000 0.776 96 S HN 0.532 nan 8.310 nan 0.000 0.514 97 H N -0.517 118.525 119.070 -0.046 0.000 2.861 97 H HA -0.106 4.450 4.556 0.000 0.000 0.289 97 H C -0.656 174.666 175.328 -0.010 0.000 1.176 97 H CA 0.816 56.846 56.048 -0.031 0.000 1.146 97 H CB -2.293 27.458 29.762 -0.018 0.000 1.330 97 H HN 0.349 nan 8.280 nan 0.000 0.379 98 V N 0.054 119.975 119.914 0.012 0.000 2.427 98 V HA 0.593 4.714 4.120 0.000 0.000 0.286 98 V C 1.204 177.238 176.094 -0.099 0.000 1.034 98 V CA 0.681 62.984 62.300 0.005 0.000 0.893 98 V CB 1.612 33.438 31.823 0.006 0.000 0.982 98 V HN 0.882 nan 8.190 nan 0.000 0.452 99 G N 3.415 112.106 108.800 -0.181 0.000 2.782 99 G HA2 -0.230 3.730 3.960 0.000 0.000 0.228 99 G HA3 -0.230 3.730 3.960 0.000 0.000 0.228 99 G C 0.854 175.166 174.900 -0.979 0.000 1.372 99 G CA -0.030 44.717 45.100 -0.588 0.000 0.862 99 G HN 1.094 nan 8.290 nan 0.000 0.547 100 c N -0.121 117.844 118.600 -1.058 0.000 2.476 100 c HA 0.317 4.887 4.570 0.000 0.000 0.278 100 c C 1.489 175.470 174.090 -0.182 0.000 1.274 100 c CA 1.707 57.680 56.329 -0.593 0.000 1.713 100 c CB -0.981 41.389 42.510 -0.233 0.000 2.039 100 c HN 0.596 nan 8.230 nan 0.000 0.484 101 R N 0.794 121.216 120.500 -0.130 0.000 2.629 101 R HA 0.318 4.659 4.340 0.000 0.000 0.275 101 R C -2.760 173.514 176.300 -0.044 0.000 1.719 101 R CA -1.285 54.791 56.100 -0.039 0.000 1.472 101 R CB 1.191 31.517 30.300 0.043 0.000 1.237 101 R HN 0.423 nan 8.270 nan 0.000 0.589 102 P HA -0.110 nan 4.420 nan 0.000 0.272 102 P C -0.646 176.697 177.300 0.072 0.000 1.240 102 P CA -0.285 62.800 63.100 -0.026 0.000 0.791 102 P CB 0.685 32.326 31.700 -0.098 0.000 0.978 103 Y N 1.499 121.792 120.300 -0.011 0.000 2.610 103 Y HA -0.005 4.546 4.550 0.001 0.000 0.332 103 Y C 1.709 177.700 175.900 0.152 0.000 1.201 103 Y CA 0.463 58.606 58.100 0.071 0.000 1.465 103 Y CB 0.322 38.877 38.460 0.159 0.000 1.283 103 Y HN 0.352 nan 8.280 nan 0.000 0.563 104 S N 4.243 119.818 115.700 -0.210 0.000 2.556 104 S HA 0.288 4.758 4.470 0.000 0.000 0.216 104 S C 0.149 174.685 174.600 -0.107 0.000 0.970 104 S CA -0.168 57.993 58.200 -0.065 0.000 0.912 104 S CB -0.388 62.754 63.200 -0.096 0.000 0.790 104 S HN 0.479 nan 8.310 nan 0.000 0.504 105 I N 4.122 124.344 120.570 -0.580 0.000 2.321 105 I HA 0.372 4.542 4.170 0.000 0.000 0.291 105 I C -2.360 173.444 176.117 -0.521 0.000 0.998 105 I CA -2.768 58.221 61.300 -0.518 0.000 1.227 105 I CB 1.545 39.196 38.000 -0.580 0.000 1.368 105 I HN 0.019 nan 8.210 nan 0.000 0.466 106 P HA 0.133 nan 4.420 nan 0.000 0.269 106 P C -2.550 174.497 177.300 -0.422 0.000 1.209 106 P CA -1.112 61.310 63.100 -1.130 0.000 0.776 106 P CB -0.114 31.019 31.700 -0.944 0.000 0.876 107 P HA 0.085 nan 4.420 nan 0.000 0.272 107 P C -0.282 176.954 177.300 -0.106 0.000 1.230 107 P CA 0.036 63.104 63.100 -0.054 0.000 0.788 107 P CB 0.542 32.265 31.700 0.038 0.000 0.949 108 c N -1.308 117.233 118.600 -0.098 0.000 3.336 108 c HA 0.525 5.095 4.570 0.000 0.000 0.339 108 c C -0.666 173.300 174.090 -0.207 0.000 1.468 108 c CA -0.910 55.297 56.329 -0.203 0.000 1.287 108 c CB 1.254 43.566 42.510 -0.331 0.000 1.682 108 c HN 0.413 nan 8.230 nan 0.000 0.451 109 E N 1.180 121.239 120.200 -0.235 0.000 2.152 109 E HA 0.281 4.631 4.350 0.000 0.000 0.285 109 E C -0.565 175.828 176.600 -0.345 0.000 1.043 109 E CA 0.146 56.452 56.400 -0.157 0.000 0.839 109 E CB 0.316 29.956 29.700 -0.099 0.000 1.069 109 E HN 0.649 nan 8.360 nan 0.000 0.399 110 H N 3.885 122.831 119.070 -0.207 0.000 2.787 110 H HA 0.115 4.671 4.556 0.001 0.000 0.275 110 H C 0.047 175.229 175.328 -0.243 0.000 1.183 110 H CA -0.312 55.440 56.048 -0.492 0.000 1.290 110 H CB 0.174 29.548 29.762 -0.646 0.000 1.438 110 H HN 0.585 nan 8.280 nan 0.000 0.487 111 H N -0.258 118.763 119.070 -0.082 0.000 2.861 111 H HA -0.162 4.394 4.556 0.000 0.000 0.289 111 H C 0.179 175.572 175.328 0.108 0.000 1.176 111 H CA 0.967 57.027 56.048 0.020 0.000 1.146 111 H CB -1.936 27.862 29.762 0.061 0.000 1.330 111 H HN 0.453 nan 8.280 nan 0.000 0.379 112 V N -3.435 116.561 119.914 0.137 0.000 3.232 112 V HA 0.538 4.659 4.120 0.000 0.000 0.303 112 V C -0.051 176.069 176.094 0.043 0.000 1.311 112 V CA -1.258 61.106 62.300 0.107 0.000 1.061 112 V CB 2.569 34.477 31.823 0.142 0.000 1.085 112 V HN 0.170 nan 8.190 nan 0.000 0.447 113 N N 0.038 118.756 118.700 0.030 0.000 2.487 113 N HA 0.838 5.578 4.740 0.000 0.000 0.292 113 N C -0.043 175.478 175.510 0.018 0.000 1.108 113 N CA 0.206 53.262 53.050 0.010 0.000 0.956 113 N CB 1.804 40.294 38.487 0.005 0.000 1.176 113 N HN 1.296 nan 8.380 nan 0.000 0.484 114 G N -1.173 107.632 108.800 0.008 0.000 2.489 114 G HA2 0.138 4.099 3.960 0.000 0.000 0.305 114 G HA3 0.138 4.099 3.960 0.000 0.000 0.305 114 G C -0.074 174.830 174.900 0.007 0.000 1.311 114 G CA -0.502 44.608 45.100 0.017 0.000 0.813 114 G HN 0.474 nan 8.290 nan 0.000 0.480 115 S N -1.043 114.666 115.700 0.014 0.000 2.562 115 S HA 0.202 4.672 4.470 0.000 0.000 0.221 115 S C 0.976 175.577 174.600 0.001 0.000 0.975 115 S CA 0.147 58.353 58.200 0.009 0.000 0.918 115 S CB -0.029 63.182 63.200 0.018 0.000 0.772 115 S HN 0.531 nan 8.310 nan 0.000 0.531 116 R N 1.380 121.877 120.500 -0.006 0.000 2.607 116 R HA 0.549 4.889 4.340 0.000 0.000 0.261 116 R C -2.919 173.351 176.300 -0.051 0.000 1.051 116 R CA -2.336 53.749 56.100 -0.024 0.000 1.110 116 R CB -0.124 30.162 30.300 -0.025 0.000 1.158 116 R HN 0.134 nan 8.270 nan 0.000 0.543 117 P HA 0.164 nan 4.420 nan 0.000 0.274 117 P C -2.473 174.748 177.300 -0.132 0.000 1.237 117 P CA -1.321 61.724 63.100 -0.091 0.000 0.793 117 P CB 0.157 31.800 31.700 -0.095 0.000 0.977 118 P HA 0.071 nan 4.420 nan 0.000 0.272 118 P C -0.380 176.767 177.300 -0.255 0.000 1.230 118 P CA -0.091 62.893 63.100 -0.195 0.000 0.788 118 P CB 0.316 31.920 31.700 -0.160 0.000 0.949 119 c N 1.412 119.785 118.600 -0.380 0.000 2.689 119 c HA 0.352 4.922 4.570 0.000 0.000 0.409 119 c C 1.476 175.387 174.090 -0.298 0.000 1.293 119 c CA 0.209 56.286 56.329 -0.420 0.000 2.136 119 c CB -0.515 41.587 42.510 -0.680 0.000 2.719 119 c HN 0.672 nan 8.230 nan 0.000 0.644 120 T N 0.641 115.054 114.554 -0.235 0.000 2.855 120 T HA 0.657 5.008 4.350 0.000 0.000 0.275 120 T C 0.567 175.174 174.700 -0.156 0.000 1.022 120 T CA -0.053 61.945 62.100 -0.171 0.000 0.977 120 T CB 0.388 69.177 68.868 -0.132 0.000 1.559 120 T HN 0.904 nan 8.240 nan 0.000 0.600 121 G N -0.320 108.413 108.800 -0.112 0.000 2.667 121 G HA2 0.362 4.322 3.960 0.000 0.000 0.250 121 G HA3 0.362 4.322 3.960 0.000 0.000 0.250 121 G C -0.478 174.376 174.900 -0.078 0.000 1.212 121 G CA -0.726 44.320 45.100 -0.090 0.000 0.874 121 G HN 0.803 nan 8.290 nan 0.000 0.561 122 E N -0.010 120.159 120.200 -0.053 0.000 2.415 122 E HA 0.251 4.602 4.350 0.000 0.000 0.260 122 E C 0.992 177.575 176.600 -0.028 0.000 1.016 122 E CA 0.143 56.527 56.400 -0.026 0.000 0.924 122 E CB 0.644 30.343 29.700 -0.000 0.000 0.961 122 E HN 0.486 nan 8.360 nan 0.000 0.459 123 G N 3.304 112.086 108.800 -0.031 0.000 2.531 123 G HA2 0.038 3.998 3.960 0.000 0.000 0.253 123 G HA3 0.038 3.998 3.960 0.000 0.000 0.253 123 G C -0.160 174.728 174.900 -0.019 0.000 1.439 123 G CA -0.556 44.523 45.100 -0.036 0.000 1.056 123 G HN 0.451 nan 8.290 nan 0.000 0.555 124 D N 0.207 120.592 120.400 -0.025 0.000 2.341 124 D HA 0.278 4.918 4.640 0.000 0.000 0.245 124 D C 0.032 176.326 176.300 -0.009 0.000 1.106 124 D CA 0.510 54.501 54.000 -0.016 0.000 0.905 124 D CB 1.106 41.892 40.800 -0.022 0.000 1.202 124 D HN 0.047 nan 8.370 nan 0.000 0.426 125 T N 3.184 117.742 114.554 0.008 0.000 2.794 125 T HA 0.295 4.645 4.350 0.000 0.000 0.296 125 T C -1.911 172.789 174.700 0.000 0.000 0.949 125 T CA -1.036 61.078 62.100 0.022 0.000 1.101 125 T CB 0.926 69.823 68.868 0.048 0.000 0.905 125 T HN 0.148 nan 8.240 nan 0.000 0.516 126 P HA 0.154 nan 4.420 nan 0.000 0.271 126 P C -0.028 177.264 177.300 -0.013 0.000 1.244 126 P CA -0.680 62.403 63.100 -0.028 0.000 0.793 126 P CB 0.482 32.148 31.700 -0.056 0.000 0.984 127 K N -0.229 120.161 120.400 -0.017 0.000 2.168 127 K HA 0.286 4.607 4.320 0.000 0.000 0.258 127 K C -0.496 176.095 176.600 -0.014 0.000 1.010 127 K CA -0.713 55.566 56.287 -0.013 0.000 0.929 127 K CB 0.326 32.815 32.500 -0.017 0.000 0.998 127 K HN 0.380 nan 8.250 nan 0.000 0.479 128 c N 2.378 120.972 118.600 -0.011 0.000 2.322 128 c HA 0.271 4.842 4.570 0.000 0.000 0.343 128 c C 0.064 174.123 174.090 -0.051 0.000 1.190 128 c CA -0.226 56.095 56.329 -0.013 0.000 1.704 128 c CB -1.012 41.504 42.510 0.011 0.000 2.293 128 c HN 0.711 nan 8.230 nan 0.000 0.523 129 S N 5.204 120.857 115.700 -0.079 0.000 2.474 129 S HA 0.440 4.910 4.470 0.000 0.000 0.321 129 S C -0.004 174.415 174.600 -0.303 0.000 1.080 129 S CA -0.522 57.597 58.200 -0.135 0.000 1.106 129 S CB 0.275 63.424 63.200 -0.085 0.000 0.984 129 S HN 0.845 nan 8.310 nan 0.000 0.464 130 K N 5.206 125.328 120.400 -0.464 0.000 3.165 130 K HA 0.395 4.715 4.320 0.000 0.000 0.259 130 K C -0.735 175.392 176.600 -0.787 0.000 1.282 130 K CA 0.133 55.735 56.287 -1.142 0.000 1.259 130 K CB -0.278 31.704 32.500 -0.864 0.000 1.546 130 K HN 0.580 nan 8.250 nan 0.000 0.384 131 I N -0.223 120.116 120.570 -0.384 0.000 2.722 131 I HA 0.224 4.394 4.170 0.000 0.000 0.295 131 I C -0.121 176.035 176.117 0.064 0.000 1.161 131 I CA -1.077 60.179 61.300 -0.074 0.000 1.032 131 I CB 1.954 39.927 38.000 -0.045 0.000 1.244 131 I HN 0.124 nan 8.210 nan 0.000 0.421 132 c N 2.632 121.336 118.600 0.174 0.000 2.595 132 c HA 0.218 4.788 4.570 0.000 0.000 0.384 132 c C 0.790 174.961 174.090 0.135 0.000 1.289 132 c CA -0.153 56.291 56.329 0.192 0.000 2.372 132 c CB 0.327 43.043 42.510 0.343 0.000 2.593 132 c HN 0.743 nan 8.230 nan 0.000 0.639 133 E N 2.229 122.492 120.200 0.103 0.000 2.568 133 E HA 0.053 4.403 4.350 0.000 0.000 0.262 133 E C -2.302 174.382 176.600 0.141 0.000 0.961 133 E CA -0.556 55.903 56.400 0.100 0.000 0.945 133 E CB 0.093 29.839 29.700 0.077 0.000 0.924 133 E HN 0.336 nan 8.360 nan 0.000 0.467 134 P HA 0.073 nan 4.420 nan 0.000 0.264 134 P C 0.445 177.804 177.300 0.099 0.000 1.183 134 P CA 1.309 64.460 63.100 0.085 0.000 0.763 134 P CB 0.658 32.389 31.700 0.052 0.000 0.807 135 G N 1.116 109.967 108.800 0.085 0.000 2.225 135 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 135 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 135 G C -0.119 174.844 174.900 0.106 0.000 0.988 135 G CA -0.168 44.976 45.100 0.073 0.000 0.625 135 G HN 0.569 nan 8.290 nan 0.000 0.527 136 Y N 2.228 122.550 120.300 0.037 0.000 2.299 136 Y HA 0.633 5.184 4.550 0.000 0.000 0.326 136 Y C 0.200 176.123 175.900 0.039 0.000 1.164 136 Y CA -0.046 58.079 58.100 0.042 0.000 1.234 136 Y CB 1.548 40.040 38.460 0.055 0.000 1.219 136 Y HN 0.151 nan 8.280 nan 0.000 0.497 137 S N 7.204 122.410 115.700 -0.823 0.000 2.541 137 S HA 0.490 4.960 4.470 0.000 0.000 0.280 137 S C -2.568 171.502 174.600 -0.882 0.000 1.112 137 S CA -1.181 56.688 58.200 -0.552 0.000 0.925 137 S CB 2.073 65.102 63.200 -0.284 0.000 1.067 137 S HN 0.617 nan 8.310 nan 0.000 0.479 138 P HA 0.244 nan 4.420 nan 0.000 0.318 138 P C -0.037 177.273 177.300 0.017 0.000 1.309 138 P CA -0.313 62.709 63.100 -0.130 0.000 0.736 138 P CB -0.290 31.375 31.700 -0.058 0.000 1.440 139 T N -3.765 110.824 114.554 0.058 0.000 2.766 139 T HA 0.010 4.360 4.350 0.000 0.000 0.295 139 T C 1.152 175.963 174.700 0.186 0.000 1.024 139 T CA -0.151 62.026 62.100 0.129 0.000 1.018 139 T CB -0.230 68.698 68.868 0.101 0.000 1.002 139 T HN 0.379 nan 8.240 nan 0.000 0.532 140 Y N 1.418 121.773 120.300 0.092 0.000 2.081 140 Y HA -0.176 4.374 4.550 0.001 0.000 0.280 140 Y C 2.691 178.625 175.900 0.056 0.000 1.163 140 Y CA 2.343 60.491 58.100 0.080 0.000 1.135 140 Y CB -0.322 38.175 38.460 0.062 0.000 0.970 140 Y HN 0.805 nan 8.280 nan 0.000 0.498 141 K N -0.098 120.391 120.400 0.148 0.000 2.063 141 K HA -0.260 4.061 4.320 0.000 0.000 0.208 141 K C 2.048 178.638 176.600 -0.016 0.000 1.048 141 K CA 2.153 58.469 56.287 0.049 0.000 0.928 141 K CB -0.202 32.367 32.500 0.115 0.000 0.713 141 K HN 0.534 nan 8.250 nan 0.000 0.442 142 Q N -0.300 119.504 119.800 0.006 0.000 2.297 142 Q HA -0.131 4.210 4.340 0.000 0.000 0.204 142 Q C 0.984 176.943 176.000 -0.068 0.000 0.962 142 Q CA 1.174 56.967 55.803 -0.017 0.000 0.879 142 Q CB 0.130 28.867 28.738 -0.002 0.000 0.947 142 Q HN 0.306 nan 8.270 nan 0.000 0.462 143 D N 0.061 120.414 120.400 -0.078 0.000 2.339 143 D HA -0.010 4.630 4.640 0.000 0.000 0.217 143 D C -0.227 175.888 176.300 -0.309 0.000 1.050 143 D CA 0.134 54.071 54.000 -0.105 0.000 0.856 143 D CB 0.369 41.229 40.800 0.101 0.000 0.922 143 D HN -0.185 nan 8.370 nan 0.000 0.518 144 K N 0.638 120.835 120.400 -0.339 0.000 2.412 144 K HA 0.122 4.442 4.320 0.000 0.000 0.281 144 K C -0.707 175.609 176.600 -0.473 0.000 1.027 144 K CA 0.070 56.097 56.287 -0.433 0.000 0.989 144 K CB 0.542 32.753 32.500 -0.482 0.000 0.935 144 K HN 0.316 nan 8.250 nan 0.000 0.475 145 H N 1.704 120.644 119.070 -0.217 0.000 2.481 145 H HA 0.269 4.826 4.556 0.000 0.000 0.333 145 H C -0.842 174.395 175.328 -0.152 0.000 1.066 145 H CA -0.410 55.627 56.048 -0.018 0.000 1.209 145 H CB 0.661 30.494 29.762 0.118 0.000 1.445 145 H HN 0.373 nan 8.280 nan 0.000 0.488 146 Y N 0.745 121.018 120.300 -0.046 0.000 2.387 146 Y HA 0.477 5.027 4.550 0.000 0.000 0.330 146 Y C 1.077 176.404 175.900 -0.955 0.000 1.133 146 Y CA -0.843 57.003 58.100 -0.424 0.000 1.152 146 Y CB 1.526 39.805 38.460 -0.302 0.000 1.215 146 Y HN 0.748 nan 8.280 nan 0.000 0.466 147 G N 0.341 108.158 108.800 -1.638 0.000 2.400 147 G HA2 0.158 4.118 3.960 0.000 0.000 0.301 147 G HA3 0.158 4.118 3.960 0.000 0.000 0.301 147 G C -0.261 174.234 174.900 -0.675 0.000 1.154 147 G CA -0.295 43.550 45.100 -2.092 0.000 0.852 147 G HN 0.822 nan 8.290 nan 0.000 0.511 148 Y N 2.156 122.172 120.300 -0.474 0.000 2.286 148 Y HA 0.077 4.628 4.550 0.001 0.000 0.293 148 Y C 0.771 176.599 175.900 -0.120 0.000 1.124 148 Y CA 1.260 59.236 58.100 -0.206 0.000 1.178 148 Y CB 0.351 38.748 38.460 -0.104 0.000 1.010 148 Y HN 0.674 nan 8.280 nan 0.000 0.536 149 N N -0.629 118.032 118.700 -0.066 0.000 3.020 149 N HA 0.341 5.081 4.740 0.000 0.000 0.248 149 N C -1.704 173.890 175.510 0.139 0.000 1.480 149 N CA -0.116 52.914 53.050 -0.033 0.000 0.874 149 N CB 1.333 39.836 38.487 0.026 0.000 1.433 149 N HN 0.105 nan 8.380 nan 0.000 0.530 150 S N -1.409 114.373 115.700 0.135 0.000 2.564 150 S HA 0.872 5.342 4.470 0.000 0.000 0.274 150 S C -1.620 172.984 174.600 0.007 0.000 1.124 150 S CA -0.746 57.459 58.200 0.007 0.000 0.869 150 S CB 1.221 64.541 63.200 0.200 0.000 1.105 150 S HN 1.038 nan 8.310 nan 0.000 0.472 151 Y N -1.463 118.798 120.300 -0.066 0.000 2.677 151 Y HA 0.770 5.321 4.550 0.001 0.000 0.334 151 Y C -0.546 175.266 175.900 -0.146 0.000 1.196 151 Y CA -0.880 57.174 58.100 -0.077 0.000 1.059 151 Y CB 0.415 38.846 38.460 -0.050 0.000 1.315 151 Y HN 0.923 nan 8.280 nan 0.000 0.455 152 S N 0.488 116.251 115.700 0.105 0.000 2.646 152 S HA 0.813 5.283 4.470 0.000 0.000 0.276 152 S C -0.853 173.813 174.600 0.109 0.000 1.222 152 S CA -0.637 57.575 58.200 0.020 0.000 1.014 152 S CB 1.650 64.855 63.200 0.008 0.000 0.991 152 S HN 0.706 nan 8.310 nan 0.000 0.533 153 V N 2.679 122.619 119.914 0.042 0.000 2.532 153 V HA 0.515 4.635 4.120 0.000 0.000 0.295 153 V C 0.794 176.894 176.094 0.011 0.000 1.041 153 V CA -0.636 61.692 62.300 0.046 0.000 0.926 153 V CB 1.576 33.412 31.823 0.021 0.000 0.992 153 V HN 1.166 nan 8.190 nan 0.000 0.457 154 S N 2.785 118.489 115.700 0.008 0.000 2.580 154 S HA 0.021 4.491 4.470 0.000 0.000 0.266 154 S C 0.438 175.041 174.600 0.006 0.000 1.354 154 S CA -0.212 57.991 58.200 0.005 0.000 1.008 154 S CB 0.043 63.243 63.200 0.001 0.000 0.898 154 S HN 0.803 nan 8.310 nan 0.000 0.555 155 N N 1.204 119.912 118.700 0.014 0.000 2.892 155 N HA 0.123 4.863 4.740 0.000 0.000 0.300 155 N C -0.955 174.577 175.510 0.037 0.000 1.211 155 N CA 0.069 53.135 53.050 0.026 0.000 1.158 155 N CB -0.704 37.802 38.487 0.032 0.000 1.455 155 N HN 0.601 nan 8.380 nan 0.000 0.524 156 S N 1.196 116.919 115.700 0.038 0.000 2.736 156 S HA 0.146 4.616 4.470 0.000 0.000 0.285 156 S C 0.824 175.470 174.600 0.076 0.000 1.163 156 S CA -0.799 57.425 58.200 0.042 0.000 1.025 156 S CB 0.909 64.117 63.200 0.014 0.000 1.030 156 S HN 0.535 nan 8.310 nan 0.000 0.486 157 E N 3.865 124.133 120.200 0.114 0.000 2.070 157 E HA -0.218 4.132 4.350 0.000 0.000 0.197 157 E C 1.077 177.716 176.600 0.065 0.000 1.004 157 E CA 1.425 57.942 56.400 0.195 0.000 0.805 157 E CB 0.006 29.746 29.700 0.067 0.000 0.744 157 E HN 0.530 nan 8.360 nan 0.000 0.451 158 K N 0.758 121.134 120.400 -0.040 0.000 2.057 158 K HA -0.137 4.183 4.320 0.000 0.000 0.207 158 K C 1.789 178.343 176.600 -0.076 0.000 1.049 158 K CA 1.384 57.605 56.287 -0.110 0.000 0.931 158 K CB -0.461 31.978 32.500 -0.101 0.000 0.714 158 K HN 0.264 nan 8.250 nan 0.000 0.440 159 D N 0.687 121.071 120.400 -0.026 0.000 2.178 159 D HA -0.054 4.586 4.640 0.000 0.000 0.202 159 D C 2.043 178.347 176.300 0.006 0.000 0.974 159 D CA 0.677 54.668 54.000 -0.015 0.000 0.841 159 D CB -0.141 40.654 40.800 -0.007 0.000 0.953 159 D HN 0.179 nan 8.370 nan 0.000 0.478 160 I N 0.201 120.787 120.570 0.027 0.000 2.252 160 I HA -0.216 3.955 4.170 0.000 0.000 0.245 160 I C 2.397 178.567 176.117 0.087 0.000 1.102 160 I CA 0.745 62.058 61.300 0.022 0.000 1.385 160 I CB -0.161 37.786 38.000 -0.088 0.000 1.064 160 I HN -0.068 nan 8.210 nan 0.000 0.414 161 M N 0.380 120.008 119.600 0.045 0.000 2.117 161 M HA -0.199 4.281 4.480 0.000 0.000 0.262 161 M C 2.545 178.800 176.300 -0.075 0.000 1.065 161 M CA 2.080 57.223 55.300 -0.262 0.000 1.114 161 M CB -0.504 31.521 32.600 -0.958 0.000 1.361 161 M HN 0.317 nan 8.290 nan 0.000 0.408 162 A N -0.036 122.743 122.820 -0.067 0.000 1.902 162 A HA -0.207 4.114 4.320 0.000 0.000 0.217 162 A C 1.951 179.622 177.584 0.145 0.000 1.181 162 A CA 2.088 54.136 52.037 0.019 0.000 0.623 162 A CB -0.655 18.333 19.000 -0.020 0.000 0.818 162 A HN 0.471 nan 8.150 nan 0.000 0.443 163 E N 0.382 120.659 120.200 0.129 0.000 2.072 163 E HA -0.126 4.224 4.350 0.000 0.000 0.191 163 E C 1.666 178.411 176.600 0.242 0.000 0.985 163 E CA 1.467 57.970 56.400 0.172 0.000 0.801 163 E CB -0.416 29.368 29.700 0.141 0.000 0.750 163 E HN 0.634 nan 8.360 nan 0.000 0.452 164 I N -0.222 120.519 120.570 0.284 0.000 2.252 164 I HA -0.236 3.934 4.170 0.000 0.000 0.245 164 I C 2.103 178.468 176.117 0.414 0.000 1.102 164 I CA 1.251 62.786 61.300 0.392 0.000 1.385 164 I CB -0.376 37.950 38.000 0.543 0.000 1.064 164 I HN 0.197 nan 8.210 nan 0.000 0.414 165 Y N 2.001 122.354 120.300 0.088 0.000 2.145 165 Y HA -0.264 4.285 4.550 -0.000 0.000 0.286 165 Y C 2.449 178.436 175.900 0.145 0.000 1.145 165 Y CA 1.764 59.735 58.100 -0.215 0.000 1.148 165 Y CB -0.044 38.309 38.460 -0.179 0.000 0.981 165 Y HN -0.017 nan 8.280 nan 0.000 0.507 166 K N -0.572 120.030 120.400 0.336 0.000 2.076 166 K HA -0.026 4.294 4.320 0.000 0.000 0.204 166 K C 1.192 177.949 176.600 0.261 0.000 1.051 166 K CA 1.636 58.082 56.287 0.266 0.000 0.949 166 K CB -0.112 32.534 32.500 0.244 0.000 0.726 166 K HN 0.405 nan 8.250 nan 0.000 0.443 167 N N -0.784 118.090 118.700 0.290 0.000 2.181 167 N HA 0.113 4.853 4.740 0.000 0.000 0.207 167 N C -0.249 175.395 175.510 0.223 0.000 1.182 167 N CA 0.087 53.335 53.050 0.331 0.000 0.893 167 N CB 1.763 40.481 38.487 0.385 0.000 1.032 167 N HN 0.203 nan 8.380 nan 0.000 0.513 168 G N 1.086 109.968 108.800 0.137 0.000 2.592 168 G HA2 -0.153 3.807 3.960 0.000 0.000 0.684 168 G HA3 -0.153 3.807 3.960 0.000 0.000 0.684 168 G C -2.938 172.067 174.900 0.175 0.000 1.291 168 G CA -1.292 43.774 45.100 -0.056 0.000 0.891 168 G HN -0.161 nan 8.290 nan 0.000 0.544 169 P HA 0.342 nan 4.420 nan 0.000 0.266 169 P C 0.480 177.870 177.300 0.150 0.000 1.186 169 P CA 0.590 63.807 63.100 0.196 0.000 0.767 169 P CB 0.788 32.584 31.700 0.159 0.000 0.820 170 V N -0.822 119.162 119.914 0.116 0.000 3.126 170 V HA 0.599 4.719 4.120 0.000 0.000 0.314 170 V C -0.374 175.764 176.094 0.072 0.000 1.138 170 V CA -1.064 61.258 62.300 0.037 0.000 1.034 170 V CB 1.922 33.711 31.823 -0.057 0.000 1.075 170 V HN 0.459 nan 8.190 nan 0.000 0.442 171 E N 0.247 120.497 120.200 0.082 0.000 2.242 171 E HA 0.716 5.066 4.350 0.000 0.000 0.275 171 E C -0.131 176.472 176.600 0.004 0.000 1.002 171 E CA -0.077 56.400 56.400 0.129 0.000 0.841 171 E CB 1.677 31.594 29.700 0.362 0.000 1.109 171 E HN 1.233 nan 8.360 nan 0.000 0.394 172 G N 0.953 109.757 108.800 0.005 0.000 2.766 172 G HA2 0.758 4.718 3.960 0.000 0.000 0.288 172 G HA3 0.758 4.718 3.960 0.000 0.000 0.288 172 G C -1.645 173.283 174.900 0.047 0.000 1.408 172 G CA -0.306 44.782 45.100 -0.019 0.000 0.852 172 G HN 0.684 nan 8.290 nan 0.000 0.487 173 A N -0.907 121.965 122.820 0.087 0.000 2.594 173 A HA 0.917 5.237 4.320 0.000 0.000 0.295 173 A C -1.204 176.523 177.584 0.238 0.000 1.071 173 A CA -0.600 51.513 52.037 0.127 0.000 0.685 173 A CB 1.137 20.159 19.000 0.037 0.000 1.285 173 A HN 2.059 nan 8.150 nan 0.000 0.405 174 F N -0.838 119.079 119.950 -0.055 0.000 2.711 174 F HA 0.783 5.311 4.527 0.001 0.000 0.313 174 F C -0.271 175.471 175.800 -0.098 0.000 1.141 174 F CA -0.871 57.100 58.000 -0.049 0.000 0.941 174 F CB 1.246 40.233 39.000 -0.021 0.000 1.349 174 F HN 0.346 nan 8.300 nan 0.000 0.464 175 S N 1.499 117.103 115.700 -0.159 0.000 2.474 175 S HA 0.468 4.939 4.470 0.000 0.000 0.276 175 S C -0.454 173.837 174.600 -0.516 0.000 1.227 175 S CA -0.598 57.381 58.200 -0.368 0.000 1.050 175 S CB 1.032 64.094 63.200 -0.230 0.000 0.939 175 S HN 0.490 nan 8.310 nan 0.000 0.490 176 V N 5.423 124.913 119.914 -0.706 0.000 2.406 176 V HA 0.325 4.445 4.120 0.000 0.000 0.272 176 V C -0.750 175.076 176.094 -0.447 0.000 1.043 176 V CA -0.380 61.587 62.300 -0.555 0.000 0.915 176 V CB 0.105 31.611 31.823 -0.528 0.000 0.988 176 V HN 0.744 nan 8.190 nan 0.000 0.466 177 Y N 2.075 122.335 120.300 -0.068 0.000 2.496 177 Y HA 0.247 4.797 4.550 0.000 0.000 0.331 177 Y C 1.714 177.685 175.900 0.117 0.000 1.140 177 Y CA -0.016 58.064 58.100 -0.032 0.000 1.166 177 Y CB 1.829 40.151 38.460 -0.230 0.000 1.249 177 Y HN 0.684 nan 8.280 nan 0.000 0.479 178 S N -0.605 115.254 115.700 0.264 0.000 2.419 178 S HA -0.235 4.235 4.470 0.000 0.000 0.235 178 S C 1.239 175.989 174.600 0.250 0.000 1.019 178 S CA 1.730 60.044 58.200 0.191 0.000 0.982 178 S CB -0.470 62.816 63.200 0.143 0.000 0.789 178 S HN 0.856 nan 8.310 nan 0.000 0.490 179 D N 0.395 121.023 120.400 0.380 0.000 2.348 179 D HA -0.098 4.543 4.640 0.000 0.000 0.216 179 D C 1.422 177.990 176.300 0.447 0.000 0.970 179 D CA 0.314 54.554 54.000 0.401 0.000 0.889 179 D CB -0.770 40.308 40.800 0.464 0.000 0.912 179 D HN 0.536 nan 8.370 nan 0.000 0.524 180 F N 1.468 121.561 119.950 0.238 0.000 2.293 180 F HA 0.102 4.629 4.527 0.000 0.000 0.297 180 F C 1.970 177.857 175.800 0.145 0.000 1.089 180 F CA 0.597 58.541 58.000 -0.094 0.000 1.377 180 F CB -0.125 38.680 39.000 -0.325 0.000 1.051 180 F HN -0.144 nan 8.300 nan 0.000 0.511 181 L N 0.152 121.439 121.223 0.107 0.000 2.081 181 L HA -0.236 4.104 4.340 0.000 0.000 0.212 181 L C 1.921 178.908 176.870 0.194 0.000 1.080 181 L CA 1.201 56.098 54.840 0.094 0.000 0.754 181 L CB -0.909 41.027 42.059 -0.204 0.000 0.893 181 L HN 0.210 nan 8.230 nan 0.000 0.433 182 L N -1.445 119.826 121.223 0.080 0.000 2.627 182 L HA 0.040 4.380 4.340 0.000 0.000 0.232 182 L C 0.607 177.424 176.870 -0.088 0.000 1.150 182 L CA -0.577 54.278 54.840 0.026 0.000 0.917 182 L CB -0.575 41.505 42.059 0.036 0.000 1.104 182 L HN 0.118 nan 8.230 nan 0.000 0.445 183 Y N 1.734 121.869 120.300 -0.274 0.000 2.811 183 Y HA -0.166 4.384 4.550 0.000 0.000 0.334 183 Y C 1.224 176.828 175.900 -0.493 0.000 1.247 183 Y CA 0.926 58.803 58.100 -0.372 0.000 1.526 183 Y CB 0.466 38.576 38.460 -0.583 0.000 1.284 183 Y HN -0.039 nan 8.280 nan 0.000 0.586 184 K N 2.715 122.446 120.400 -1.114 0.000 2.412 184 K HA 0.192 4.512 4.320 0.000 0.000 0.201 184 K C -0.227 175.822 176.600 -0.918 0.000 1.275 184 K CA 0.984 56.789 56.287 -0.803 0.000 0.910 184 K CB 0.251 32.487 32.500 -0.440 0.000 1.346 184 K HN 0.695 nan 8.250 nan 0.000 0.490 185 S N -1.580 113.464 115.700 -1.094 0.000 2.683 185 S HA 0.632 5.102 4.470 0.000 0.000 0.269 185 S C 0.140 174.557 174.600 -0.305 0.000 1.165 185 S CA 0.012 57.883 58.200 -0.548 0.000 0.840 185 S CB 1.444 64.499 63.200 -0.243 0.000 1.169 185 S HN 0.512 nan 8.310 nan 0.000 0.490 186 G N -0.616 108.170 108.800 -0.024 0.000 2.681 186 G HA2 0.017 3.977 3.960 0.000 0.000 0.220 186 G HA3 0.017 3.977 3.960 0.000 0.000 0.220 186 G C -0.820 174.210 174.900 0.215 0.000 1.353 186 G CA -0.411 44.718 45.100 0.050 0.000 0.872 186 G HN 1.746 nan 8.290 nan 0.000 0.557 187 V N 1.058 121.078 119.914 0.175 0.000 2.350 187 V HA 0.452 4.572 4.120 0.000 0.000 0.276 187 V C 0.297 176.586 176.094 0.325 0.000 1.028 187 V CA -0.392 62.041 62.300 0.223 0.000 0.860 187 V CB 0.990 32.901 31.823 0.146 0.000 0.990 187 V HN 0.874 nan 8.190 nan 0.000 0.453 188 Y N 5.197 125.713 120.300 0.360 0.000 2.511 188 Y HA 0.327 4.877 4.550 0.000 0.000 0.332 188 Y C 0.291 176.368 175.900 0.294 0.000 1.177 188 Y CA 0.161 58.496 58.100 0.392 0.000 1.422 188 Y CB 0.481 39.211 38.460 0.451 0.000 1.271 188 Y HN 0.636 nan 8.280 nan 0.000 0.550 189 Q N 5.062 124.480 119.800 -0.636 0.000 2.263 189 Q HA 0.099 4.439 4.340 0.000 0.000 0.266 189 Q C -1.582 174.103 176.000 -0.526 0.000 1.002 189 Q CA -1.016 54.468 55.803 -0.532 0.000 0.790 189 Q CB 1.499 30.046 28.738 -0.318 0.000 1.272 189 Q HN 0.799 nan 8.270 nan 0.000 0.435 190 H N 2.048 120.961 119.070 -0.261 0.000 3.004 190 H HA 0.152 4.708 4.556 0.000 0.000 0.316 190 H C 0.409 175.710 175.328 -0.045 0.000 1.014 190 H CA 0.633 56.619 56.048 -0.102 0.000 1.454 190 H CB 0.641 30.389 29.762 -0.024 0.000 1.472 190 H HN 0.451 nan 8.280 nan 0.000 0.571 191 V N 1.042 120.744 119.914 -0.354 0.000 3.368 191 V HA 0.293 4.413 4.120 0.000 0.000 0.255 191 V C 0.506 176.383 176.094 -0.361 0.000 1.466 191 V CA 0.708 62.781 62.300 -0.378 0.000 1.095 191 V CB -0.049 31.695 31.823 -0.131 0.000 0.899 191 V HN 0.884 nan 8.190 nan 0.000 0.440 192 T N -2.932 111.544 114.554 -0.131 0.000 2.754 192 T HA 0.796 5.147 4.350 0.000 0.000 0.296 192 T C 0.173 175.061 174.700 0.313 0.000 1.205 192 T CA -0.128 62.005 62.100 0.054 0.000 1.009 192 T CB 1.383 70.296 68.868 0.075 0.000 1.368 192 T HN 2.090 nan 8.240 nan 0.000 0.509 193 G N 0.311 109.270 108.800 0.265 0.000 2.662 193 G HA2 0.199 4.160 3.960 0.000 0.000 0.686 193 G HA3 0.199 4.160 3.960 0.000 0.000 0.686 193 G C -1.138 173.975 174.900 0.355 0.000 1.271 193 G CA -0.822 44.458 45.100 0.301 0.000 0.816 193 G HN 0.854 nan 8.290 nan 0.000 0.608 194 E N -0.387 119.975 120.200 0.269 0.000 2.318 194 E HA 0.493 4.843 4.350 0.000 0.000 0.265 194 E C 0.740 177.461 176.600 0.202 0.000 1.069 194 E CA -0.893 55.646 56.400 0.231 0.000 0.893 194 E CB 1.360 31.130 29.700 0.117 0.000 1.076 194 E HN 0.676 nan 8.360 nan 0.000 0.414 195 M N 2.784 122.425 119.600 0.069 0.000 2.227 195 M HA 0.042 4.522 4.480 0.000 0.000 0.349 195 M C 0.127 176.289 176.300 -0.230 0.000 1.443 195 M CA 0.379 55.459 55.300 -0.367 0.000 1.110 195 M CB 0.405 32.828 32.600 -0.295 0.000 1.773 195 M HN 0.338 nan 8.290 nan 0.000 0.463 196 M N 3.335 122.766 119.600 -0.281 0.000 2.465 196 M HA 0.455 4.936 4.480 0.000 0.000 0.249 196 M C 0.808 177.001 176.300 -0.178 0.000 1.130 196 M CA 0.623 55.823 55.300 -0.167 0.000 1.067 196 M CB -0.976 31.551 32.600 -0.122 0.000 1.394 196 M HN 0.862 nan 8.290 nan 0.000 0.483 197 G N -0.453 108.193 108.800 -0.257 0.000 2.355 197 G HA2 0.218 4.178 3.960 0.000 0.000 0.619 197 G HA3 0.218 4.178 3.960 0.000 0.000 0.619 197 G C -0.543 174.196 174.900 -0.268 0.000 1.337 197 G CA -0.753 44.222 45.100 -0.208 0.000 0.993 197 G HN 0.424 nan 8.290 nan 0.000 0.599 198 G N -0.914 107.764 108.800 -0.203 0.000 2.415 198 G HA2 0.597 4.557 3.960 0.000 0.000 0.269 198 G HA3 0.597 4.557 3.960 0.000 0.000 0.269 198 G C -0.583 174.206 174.900 -0.184 0.000 1.209 198 G CA 0.128 45.091 45.100 -0.228 0.000 0.835 198 G HN 1.211 nan 8.290 nan 0.000 0.534 199 H N 0.251 119.029 119.070 -0.488 0.000 2.667 199 H HA 0.646 5.202 4.556 0.001 0.000 0.353 199 H C -0.360 174.821 175.328 -0.245 0.000 1.072 199 H CA -0.177 55.620 56.048 -0.418 0.000 1.214 199 H CB 1.678 31.023 29.762 -0.694 0.000 1.600 199 H HN 0.692 nan 8.280 nan 0.000 0.527 200 A N 4.376 126.929 122.820 -0.444 0.000 2.305 200 A HA 0.677 4.997 4.320 0.000 0.000 0.322 200 A C -0.792 176.554 177.584 -0.397 0.000 1.187 200 A CA -0.240 51.650 52.037 -0.245 0.000 0.825 200 A CB -0.106 18.873 19.000 -0.036 0.000 1.164 200 A HN 0.651 nan 8.150 nan 0.000 0.498 201 I N -1.249 119.236 120.570 -0.141 0.000 3.509 201 I HA 0.718 4.888 4.170 0.000 0.000 0.311 201 I C -0.368 175.729 176.117 -0.033 0.000 1.178 201 I CA -1.163 60.073 61.300 -0.107 0.000 0.963 201 I CB 1.418 39.446 38.000 0.046 0.000 1.352 201 I HN 0.622 nan 8.210 nan 0.000 0.482 202 R N 1.153 121.634 120.500 -0.032 0.000 2.437 202 R HA 0.782 5.122 4.340 0.000 0.000 0.310 202 R C -1.654 174.652 176.300 0.010 0.000 0.955 202 R CA -0.525 55.579 56.100 0.006 0.000 0.851 202 R CB 1.039 31.345 30.300 0.011 0.000 1.161 202 R HN 0.747 nan 8.270 nan 0.000 0.446 203 I N 7.179 127.762 120.570 0.023 0.000 2.336 203 I HA 0.181 4.352 4.170 0.000 0.000 0.292 203 I C 0.693 176.918 176.117 0.180 0.000 0.991 203 I CA -0.528 60.803 61.300 0.052 0.000 1.227 203 I CB 1.621 39.572 38.000 -0.081 0.000 1.366 203 I HN 0.682 nan 8.210 nan 0.000 0.466 204 L N 3.382 124.763 121.223 0.263 0.000 3.184 204 L HA 0.808 5.149 4.340 0.000 0.000 0.283 204 L C 0.275 177.380 176.870 0.391 0.000 1.218 204 L CA -0.286 54.749 54.840 0.325 0.000 1.028 204 L CB 0.502 42.723 42.059 0.270 0.000 1.400 204 L HN 0.686 nan 8.230 nan 0.000 0.591 205 G N -0.388 108.706 108.800 0.489 0.000 2.317 205 G HA2 0.402 4.363 3.960 0.000 0.000 0.293 205 G HA3 0.402 4.363 3.960 0.000 0.000 0.293 205 G C -2.572 172.697 174.900 0.615 0.000 1.287 205 G CA -0.130 45.243 45.100 0.455 0.000 0.850 205 G HN 0.453 nan 8.290 nan 0.000 0.515 206 W N -1.534 119.900 121.300 0.223 0.000 3.005 206 W HA 0.880 5.540 4.660 -0.000 0.000 0.343 206 W C 0.059 176.337 176.519 -0.402 0.000 1.243 206 W CA -0.644 56.623 57.345 -0.131 0.000 1.186 206 W CB 0.886 30.191 29.460 -0.259 0.000 1.453 206 W HN 1.846 nan 8.180 nan 0.000 0.575 207 G N -0.432 107.916 108.800 -0.753 0.000 2.428 207 G HA2 0.576 4.537 3.960 0.000 0.000 0.305 207 G HA3 0.576 4.537 3.960 0.000 0.000 0.305 207 G C -2.396 172.018 174.900 -0.810 0.000 1.260 207 G CA -0.411 44.265 45.100 -0.707 0.000 0.853 207 G HN 1.128 nan 8.290 nan 0.000 0.480 208 V N 0.200 119.950 119.914 -0.273 0.000 2.686 208 V HA 0.713 4.833 4.120 0.000 0.000 0.306 208 V C -0.787 175.457 176.094 0.251 0.000 1.065 208 V CA -0.633 61.664 62.300 -0.006 0.000 0.894 208 V CB 1.813 33.630 31.823 -0.011 0.000 1.004 208 V HN 0.846 nan 8.190 nan 0.000 0.424 209 E N 3.878 124.273 120.200 0.324 0.000 2.255 209 E HA 0.389 4.739 4.350 0.000 0.000 0.256 209 E C -0.477 176.194 176.600 0.119 0.000 0.887 209 E CA -0.510 56.023 56.400 0.223 0.000 0.782 209 E CB 0.764 30.571 29.700 0.179 0.000 1.214 209 E HN 0.741 nan 8.360 nan 0.000 0.417 210 N N 3.342 122.087 118.700 0.074 0.000 2.740 210 N HA -0.224 4.517 4.740 0.000 0.000 0.248 210 N C 0.578 176.111 175.510 0.040 0.000 1.062 210 N CA 1.364 54.441 53.050 0.044 0.000 0.704 210 N CB -1.459 37.048 38.487 0.034 0.000 0.968 210 N HN 0.979 nan 8.380 nan 0.000 0.547 211 G N -2.164 106.660 108.800 0.041 0.000 2.184 211 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 211 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 211 G C 0.108 175.023 174.900 0.025 0.000 0.975 211 G CA 0.810 45.925 45.100 0.024 0.000 0.642 211 G HN 0.535 nan 8.290 nan 0.000 0.536 212 T N 3.679 118.268 114.554 0.057 0.000 2.756 212 T HA 0.567 4.917 4.350 0.000 0.000 0.290 212 T C -2.203 172.549 174.700 0.087 0.000 0.985 212 T CA -0.885 61.250 62.100 0.059 0.000 0.955 212 T CB 2.727 71.640 68.868 0.075 0.000 0.930 212 T HN 0.198 nan 8.240 nan 0.000 0.451 213 P HA 0.259 nan 4.420 nan 0.000 0.275 213 P C -1.358 175.903 177.300 -0.065 0.000 1.227 213 P CA -0.291 62.743 63.100 -0.110 0.000 0.781 213 P CB 0.487 32.080 31.700 -0.179 0.000 0.906 214 Y N -0.514 119.709 120.300 -0.129 0.000 2.655 214 Y HA 0.705 5.256 4.550 0.001 0.000 0.336 214 Y C -1.680 174.131 175.900 -0.148 0.000 1.154 214 Y CA -1.668 56.368 58.100 -0.106 0.000 1.055 214 Y CB 0.720 39.208 38.460 0.047 0.000 1.295 214 Y HN 0.282 nan 8.280 nan 0.000 0.465 215 W N 2.289 123.842 121.300 0.423 0.000 2.551 215 W HA 0.615 5.275 4.660 -0.000 0.000 0.330 215 W C -1.099 175.648 176.519 0.380 0.000 1.063 215 W CA -0.906 56.634 57.345 0.325 0.000 1.222 215 W CB 1.964 31.524 29.460 0.168 0.000 1.349 215 W HN 0.530 nan 8.180 nan 0.000 0.536 216 L N 4.760 126.332 121.223 0.583 0.000 2.260 216 L HA 0.635 4.976 4.340 0.000 0.000 0.289 216 L C -0.763 176.210 176.870 0.172 0.000 1.057 216 L CA -0.450 54.592 54.840 0.337 0.000 0.811 216 L CB 0.387 42.626 42.059 0.300 0.000 1.184 216 L HN 0.202 nan 8.230 nan 0.000 0.429 217 V N 4.361 124.216 119.914 -0.099 0.000 2.735 217 V HA 0.826 4.947 4.120 0.000 0.000 0.310 217 V C -0.022 175.970 176.094 -0.170 0.000 1.061 217 V CA -0.634 61.480 62.300 -0.311 0.000 0.913 217 V CB 1.603 32.802 31.823 -1.039 0.000 1.005 217 V HN 0.927 nan 8.190 nan 0.000 0.428 218 A N 2.909 125.690 122.820 -0.065 0.000 2.276 218 A HA 0.705 5.026 4.320 0.000 0.000 0.316 218 A C -0.205 177.308 177.584 -0.119 0.000 1.229 218 A CA -0.408 51.504 52.037 -0.208 0.000 0.851 218 A CB 0.579 19.414 19.000 -0.275 0.000 1.165 218 A HN 0.756 nan 8.150 nan 0.000 0.513 219 N N 0.587 119.258 118.700 -0.049 0.000 2.447 219 N HA 0.387 5.127 4.740 0.000 0.000 0.271 219 N C 0.422 175.762 175.510 -0.283 0.000 1.226 219 N CA 0.150 53.110 53.050 -0.149 0.000 0.980 219 N CB 1.331 39.618 38.487 -0.332 0.000 1.206 219 N HN 0.545 nan 8.380 nan 0.000 0.558 220 S N -0.129 115.314 115.700 -0.428 0.000 2.525 220 S HA 0.278 4.748 4.470 0.000 0.000 0.242 220 S C -0.562 173.860 174.600 -0.297 0.000 1.164 220 S CA -0.683 57.306 58.200 -0.351 0.000 1.154 220 S CB -0.507 62.443 63.200 -0.417 0.000 0.875 220 S HN 0.510 nan 8.310 nan 0.000 0.482 221 W N 2.556 123.558 121.300 -0.496 0.000 2.390 221 W HA 0.519 5.180 4.660 0.001 0.000 0.397 221 W C 0.665 177.036 176.519 -0.246 0.000 0.839 221 W CA -1.651 55.202 57.345 -0.819 0.000 2.576 221 W CB -1.459 27.465 29.460 -0.893 0.000 1.346 221 W HN 0.438 nan 8.180 nan 0.000 0.708 222 N N -0.128 118.606 118.700 0.057 0.000 6.535 222 N HA -0.236 4.504 4.740 0.000 0.000 0.409 222 N C 1.152 176.776 175.510 0.189 0.000 0.975 222 N CA 1.899 55.026 53.050 0.129 0.000 1.813 222 N CB -0.540 38.057 38.487 0.183 0.000 0.751 222 N HN 0.147 nan 8.380 nan 0.000 0.467 223 T N -2.418 112.234 114.554 0.162 0.000 3.088 223 T HA -0.008 4.342 4.350 0.000 0.000 0.259 223 T C 0.948 175.764 174.700 0.193 0.000 1.122 223 T CA 1.435 63.639 62.100 0.173 0.000 1.095 223 T CB -0.204 68.747 68.868 0.138 0.000 0.930 223 T HN 0.576 nan 8.240 nan 0.000 0.508 224 D N -0.912 119.609 120.400 0.202 0.000 2.339 224 D HA 0.063 4.703 4.640 0.000 0.000 0.217 224 D C 0.091 176.514 176.300 0.205 0.000 1.050 224 D CA -0.704 53.395 54.000 0.165 0.000 0.856 224 D CB -0.518 40.358 40.800 0.127 0.000 0.922 224 D HN 0.659 nan 8.370 nan 0.000 0.518 225 W N 1.661 123.054 121.300 0.155 0.000 2.496 225 W HA 0.482 5.142 4.660 0.000 0.000 0.327 225 W C 1.061 177.703 176.519 0.206 0.000 1.086 225 W CA 0.840 58.305 57.345 0.200 0.000 1.222 225 W CB 1.143 30.793 29.460 0.315 0.000 1.304 225 W HN 0.246 nan 8.180 nan 0.000 0.547 226 G N 3.794 111.856 108.800 -1.230 0.000 2.596 226 G HA2 -0.371 3.589 3.960 0.000 0.000 0.295 226 G HA3 -0.371 3.589 3.960 0.000 0.000 0.295 226 G C -0.386 174.360 174.900 -0.256 0.000 1.240 226 G CA 0.630 45.107 45.100 -1.038 0.000 0.985 226 G HN 0.734 nan 8.290 nan 0.000 0.555 227 D N 2.118 122.559 120.400 0.068 0.000 2.524 227 D HA 0.371 5.011 4.640 0.000 0.000 0.222 227 D C 0.970 177.432 176.300 0.270 0.000 1.142 227 D CA 0.226 54.317 54.000 0.152 0.000 0.973 227 D CB -1.639 39.309 40.800 0.246 0.000 1.025 227 D HN 0.574 nan 8.370 nan 0.000 0.519 228 N N 1.892 120.711 118.700 0.199 0.000 2.714 228 N HA -0.256 4.484 4.740 0.000 0.000 0.250 228 N C 0.956 176.670 175.510 0.339 0.000 1.117 228 N CA 0.518 53.725 53.050 0.261 0.000 0.719 228 N CB -0.849 37.803 38.487 0.276 0.000 1.081 228 N HN 0.594 nan 8.380 nan 0.000 0.557 229 G N -2.266 106.732 108.800 0.329 0.000 2.232 229 G HA2 -0.297 3.663 3.960 0.000 0.000 0.226 229 G HA3 -0.297 3.663 3.960 0.000 0.000 0.226 229 G C 0.081 175.122 174.900 0.235 0.000 0.996 229 G CA 0.213 45.481 45.100 0.279 0.000 0.626 229 G HN 0.317 nan 8.290 nan 0.000 0.509 230 F N 0.517 120.677 119.950 0.350 0.000 2.457 230 F HA 0.854 5.381 4.527 0.000 0.000 0.330 230 F C 0.462 176.521 175.800 0.431 0.000 1.069 230 F CA -0.706 57.477 58.000 0.306 0.000 1.009 230 F CB 1.188 40.269 39.000 0.135 0.000 1.276 230 F HN 0.259 nan 8.300 nan 0.000 0.492 231 F N -1.644 118.507 119.950 0.335 0.000 2.711 231 F HA 0.729 5.257 4.527 0.001 0.000 0.313 231 F C -1.840 173.967 175.800 0.012 0.000 1.141 231 F CA -1.510 56.462 58.000 -0.047 0.000 0.941 231 F CB 1.506 40.177 39.000 -0.548 0.000 1.349 231 F HN 0.233 nan 8.300 nan 0.000 0.464 232 K N 2.067 122.512 120.400 0.076 0.000 2.259 232 K HA 0.760 5.080 4.320 0.000 0.000 0.252 232 K C -1.618 175.171 176.600 0.314 0.000 0.936 232 K CA -0.872 55.453 56.287 0.062 0.000 0.810 232 K CB 3.008 35.346 32.500 -0.270 0.000 1.143 232 K HN 0.813 nan 8.250 nan 0.000 0.427 233 I N 2.391 123.191 120.570 0.384 0.000 2.769 233 I HA 0.223 4.394 4.170 0.000 0.000 0.298 233 I C -1.031 175.323 176.117 0.395 0.000 1.128 233 I CA -1.437 60.153 61.300 0.484 0.000 1.031 233 I CB 1.591 39.911 38.000 0.534 0.000 1.235 233 I HN 0.522 nan 8.210 nan 0.000 0.423 234 L N 6.724 128.097 121.223 0.249 0.000 2.615 234 L HA 0.066 4.406 4.340 0.000 0.000 0.284 234 L C -0.065 176.904 176.870 0.165 0.000 1.237 234 L CA 1.086 55.978 54.840 0.087 0.000 0.905 234 L CB 0.001 41.923 42.059 -0.229 0.000 1.149 234 L HN 0.704 nan 8.230 nan 0.000 0.499 235 R N 3.553 124.025 120.500 -0.046 0.000 2.711 235 R HA 0.666 5.006 4.340 0.000 0.000 0.284 235 R C 0.616 176.842 176.300 -0.123 0.000 0.968 235 R CA 0.097 56.036 56.100 -0.269 0.000 0.924 235 R CB 1.309 30.960 30.300 -1.082 0.000 1.162 235 R HN 0.879 nan 8.270 nan 0.000 0.465 236 G N 1.884 110.695 108.800 0.018 0.000 2.213 236 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 236 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 236 G C 0.274 175.221 174.900 0.078 0.000 0.992 236 G CA 0.277 45.385 45.100 0.014 0.000 0.632 236 G HN 0.590 nan 8.290 nan 0.000 0.511 237 Q N 0.004 119.886 119.800 0.137 0.000 2.135 237 Q HA 0.323 4.663 4.340 0.000 0.000 0.231 237 Q C 0.365 176.485 176.000 0.201 0.000 0.817 237 Q CA 0.105 55.996 55.803 0.146 0.000 1.073 237 Q CB 0.839 29.657 28.738 0.134 0.000 1.176 237 Q HN 0.310 nan 8.270 nan 0.000 0.478 238 D N 1.661 122.199 120.400 0.229 0.000 2.692 238 D HA -0.255 4.385 4.640 0.000 0.000 0.233 238 D C -0.593 175.859 176.300 0.253 0.000 1.172 238 D CA 0.659 54.793 54.000 0.222 0.000 0.636 238 D CB -1.032 39.858 40.800 0.149 0.000 1.028 238 D HN 0.486 nan 8.370 nan 0.000 0.419 239 H N 0.004 119.201 119.070 0.211 0.000 3.046 239 H HA 0.122 4.678 4.556 0.000 0.000 0.303 239 H C 1.232 176.722 175.328 0.270 0.000 1.002 239 H CA 1.087 57.267 56.048 0.219 0.000 1.460 239 H CB 0.243 30.136 29.762 0.218 0.000 1.493 239 H HN 0.483 nan 8.280 nan 0.000 0.559 240 C N 3.296 122.547 119.300 -0.081 0.000 4.297 240 C HA -0.218 4.243 4.460 0.000 0.000 0.290 240 C C 1.661 176.767 174.990 0.194 0.000 1.444 240 C CA 1.036 60.119 59.018 0.108 0.000 1.982 240 C CB -2.305 25.592 27.740 0.262 0.000 1.276 240 C HN 1.244 nan 8.230 nan 0.000 0.797 241 G N -0.847 108.051 108.800 0.162 0.000 2.148 241 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 241 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 241 G C 0.485 175.475 174.900 0.151 0.000 0.981 241 G CA 0.466 45.652 45.100 0.142 0.000 0.670 241 G HN 0.979 nan 8.290 nan 0.000 0.528 242 I N 0.557 121.242 120.570 0.192 0.000 2.530 242 I HA 0.004 4.175 4.170 0.000 0.000 0.257 242 I C 1.911 178.012 176.117 -0.026 0.000 1.179 242 I CA 2.313 63.683 61.300 0.116 0.000 1.440 242 I CB -0.001 38.084 38.000 0.142 0.000 1.087 242 I HN 0.444 nan 8.210 nan 0.000 0.440 243 E N -1.417 118.809 120.200 0.043 0.000 2.498 243 E HA 0.084 4.434 4.350 0.000 0.000 0.203 243 E C 1.665 178.266 176.600 0.002 0.000 1.013 243 E CA 0.570 56.964 56.400 -0.010 0.000 0.927 243 E CB 0.170 29.944 29.700 0.122 0.000 1.012 243 E HN 0.521 nan 8.360 nan 0.000 0.482 244 S N -0.203 115.512 115.700 0.024 0.000 2.539 244 S HA 0.143 4.613 4.470 0.000 0.000 0.221 244 S C 0.950 175.558 174.600 0.013 0.000 0.987 244 S CA -0.250 57.964 58.200 0.025 0.000 0.929 244 S CB 0.384 63.611 63.200 0.045 0.000 0.832 244 S HN -0.011 nan 8.310 nan 0.000 0.492 245 E N 1.525 121.726 120.200 0.002 0.000 3.105 245 E HA 0.304 4.654 4.350 0.000 0.000 0.198 245 E C -0.850 175.733 176.600 -0.028 0.000 0.976 245 E CA -0.111 56.291 56.400 0.003 0.000 1.219 245 E CB 1.421 31.138 29.700 0.029 0.000 1.081 245 E HN 0.286 nan 8.360 nan 0.000 0.464 246 V N 1.327 121.202 119.914 -0.065 0.000 2.555 246 V HA 0.241 4.361 4.120 0.000 0.000 0.286 246 V C 0.334 176.340 176.094 -0.147 0.000 1.044 246 V CA -0.296 61.936 62.300 -0.113 0.000 1.026 246 V CB 1.475 33.214 31.823 -0.140 0.000 0.981 246 V HN 0.016 nan 8.190 nan 0.000 0.480 247 V N 4.099 123.857 119.914 -0.260 0.000 2.971 247 V HA 1.019 5.139 4.120 0.000 0.000 0.309 247 V C -0.313 175.170 176.094 -1.018 0.000 1.130 247 V CA 0.384 62.383 62.300 -0.501 0.000 0.964 247 V CB 2.031 33.600 31.823 -0.423 0.000 1.029 247 V HN 1.298 nan 8.190 nan 0.000 0.427 248 A N 3.342 125.303 122.820 -1.432 0.000 2.806 248 A HA 1.071 5.391 4.320 0.000 0.000 0.310 248 A C -0.131 176.409 177.584 -1.739 0.000 1.169 248 A CA -0.186 50.648 52.037 -2.004 0.000 0.621 248 A CB 0.996 19.461 19.000 -0.892 0.000 1.412 248 A HN 2.428 nan 8.150 nan 0.000 0.576 249 G N -1.228 107.020 108.800 -0.919 0.000 2.368 249 G HA2 0.538 4.498 3.960 0.000 0.000 0.293 249 G HA3 0.538 4.498 3.960 0.000 0.000 0.293 249 G C -1.884 173.210 174.900 0.324 0.000 1.467 249 G CA -0.511 44.481 45.100 -0.181 0.000 0.804 249 G HN 0.735 nan 8.290 nan 0.000 0.535 250 I N 1.215 122.007 120.570 0.372 0.000 2.377 250 I HA 0.384 4.554 4.170 0.000 0.000 0.293 250 I C -2.236 174.002 176.117 0.202 0.000 0.987 250 I CA -2.521 58.899 61.300 0.199 0.000 1.185 250 I CB 1.594 39.703 38.000 0.181 0.000 1.341 250 I HN 0.113 nan 8.210 nan 0.000 0.455 251 P HA 0.194 nan 4.420 nan 0.000 0.272 251 P C -0.023 177.299 177.300 0.037 0.000 1.223 251 P CA -0.361 62.850 63.100 0.186 0.000 0.784 251 P CB 0.802 32.693 31.700 0.317 0.000 0.923 252 R N 0.000 120.488 120.500 -0.020 0.000 2.786 252 R HA 0.000 4.340 4.340 0.000 0.000 0.208 252 R CA 0.000 56.123 56.100 0.038 0.000 0.921 252 R CB 0.000 30.310 30.300 0.016 0.000 0.687 252 R HN 0.000 nan 8.270 nan 0.000 0.535