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 2r3l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA PEILLGXKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.201 55.300 -0.165 0.000 0.988 1 M CB 0.000 32.322 32.600 -0.462 0.000 1.302 2 E N -0.401 119.790 120.200 -0.016 0.000 2.409 2 E HA -0.061 4.293 4.350 0.005 0.000 0.198 2 E C 0.443 177.006 176.600 -0.060 0.000 1.024 2 E CA 0.938 57.321 56.400 -0.028 0.000 0.861 2 E CB -0.544 29.137 29.700 -0.031 0.000 0.788 2 E HN 0.598 nan 8.360 nan 0.000 0.521 3 N N 0.026 118.671 118.700 -0.090 0.000 2.461 3 N HA 0.053 4.797 4.740 0.005 0.000 0.188 3 N C -0.708 174.437 175.510 -0.607 0.000 1.134 3 N CA 0.368 53.224 53.050 -0.323 0.000 0.878 3 N CB 0.099 38.337 38.487 -0.416 0.000 0.972 3 N HN 0.087 nan 8.380 nan 0.000 0.456 4 F N 0.400 120.284 119.950 -0.110 0.000 2.540 4 F HA 0.292 4.822 4.527 0.005 0.000 0.317 4 F C 0.296 176.042 175.800 -0.091 0.000 1.104 4 F CA -0.976 56.962 58.000 -0.104 0.000 0.913 4 F CB 1.866 40.783 39.000 -0.139 0.000 1.170 4 F HN -0.243 nan 8.300 nan 0.000 0.450 5 Q N 4.365 124.218 119.800 0.088 0.000 2.347 5 Q HA 0.334 4.677 4.340 0.005 0.000 0.262 5 Q C -1.021 175.021 176.000 0.071 0.000 0.980 5 Q CA -0.781 55.049 55.803 0.046 0.000 0.867 5 Q CB 1.129 29.872 28.738 0.008 0.000 1.242 5 Q HN 0.623 nan 8.270 nan 0.000 0.453 6 K N 2.413 122.849 120.400 0.061 0.000 2.401 6 K HA 0.079 4.402 4.320 0.005 0.000 0.278 6 K C 0.340 177.011 176.600 0.118 0.000 1.018 6 K CA -0.221 56.133 56.287 0.111 0.000 0.981 6 K CB 1.301 33.856 32.500 0.093 0.000 0.933 6 K HN 0.485 nan 8.250 nan 0.000 0.477 7 V N 2.078 122.065 119.914 0.123 0.000 2.806 7 V HA -0.017 4.106 4.120 0.005 0.000 0.239 7 V C 0.066 176.202 176.094 0.070 0.000 1.113 7 V CA 0.861 63.197 62.300 0.059 0.000 1.137 7 V CB -0.072 31.742 31.823 -0.014 0.000 0.865 7 V HN 0.975 nan 8.190 nan 0.000 0.482 8 E N -0.717 119.528 120.200 0.075 0.000 2.392 8 E HA 0.301 4.654 4.350 0.005 0.000 0.281 8 E C -1.101 175.349 176.600 -0.250 0.000 1.088 8 E CA -0.864 55.519 56.400 -0.029 0.000 0.850 8 E CB 1.503 31.184 29.700 -0.032 0.000 1.267 8 E HN 0.048 nan 8.360 nan 0.000 0.438 9 K N 2.211 122.293 120.400 -0.530 0.000 2.298 9 K HA 0.250 4.573 4.320 0.005 0.000 0.280 9 K C 0.549 176.964 176.600 -0.308 0.000 1.032 9 K CA -0.266 55.537 56.287 -0.806 0.000 0.958 9 K CB 0.470 32.540 32.500 -0.717 0.000 0.978 9 K HN 0.657 nan 8.250 nan 0.000 0.472 10 I N 0.558 121.009 120.570 -0.198 0.000 3.856 10 I HA 0.428 4.601 4.170 0.005 0.000 0.330 10 I C 0.229 176.314 176.117 -0.053 0.000 1.546 10 I CA -0.497 60.769 61.300 -0.058 0.000 1.132 10 I CB 0.453 38.483 38.000 0.050 0.000 1.157 10 I HN 0.743 nan 8.210 nan 0.000 0.440 11 G N 1.845 110.596 108.800 -0.082 0.000 2.361 11 G HA2 0.059 4.022 3.960 0.005 0.000 0.331 11 G HA3 0.059 4.022 3.960 0.005 0.000 0.331 11 G C -1.649 173.229 174.900 -0.036 0.000 1.324 11 G CA -0.824 44.244 45.100 -0.053 0.000 0.984 11 G HN 0.400 nan 8.290 nan 0.000 0.586 12 E N 0.396 120.580 120.200 -0.027 0.000 2.255 12 E HA 0.526 4.880 4.350 0.005 0.000 0.245 12 E C 0.822 177.411 176.600 -0.018 0.000 0.909 12 E CA -0.481 55.914 56.400 -0.008 0.000 0.747 12 E CB 1.561 31.251 29.700 -0.016 0.000 1.215 12 E HN 0.934 nan 8.360 nan 0.000 0.424 13 G N 1.812 110.619 108.800 0.011 0.000 2.593 13 G HA2 -0.068 3.896 3.960 0.005 0.000 0.279 13 G HA3 -0.068 3.896 3.960 0.005 0.000 0.279 13 G C 0.769 175.612 174.900 -0.094 0.000 1.329 13 G CA -0.069 45.027 45.100 -0.007 0.000 1.036 13 G HN 0.392 nan 8.290 nan 0.000 0.555 14 T N -0.686 113.715 114.554 -0.255 0.000 2.942 14 T HA -0.035 4.318 4.350 0.005 0.000 0.265 14 T C 1.865 176.255 174.700 -0.517 0.000 1.062 14 T CA 1.789 63.590 62.100 -0.499 0.000 1.139 14 T CB -0.225 68.140 68.868 -0.837 0.000 0.883 14 T HN 0.533 nan 8.240 nan 0.000 0.468 15 Y N 0.990 121.291 120.300 0.002 0.000 2.396 15 Y HA 0.547 5.100 4.550 0.006 0.000 0.292 15 Y C 1.587 177.488 175.900 0.002 0.000 1.128 15 Y CA -0.316 57.783 58.100 -0.001 0.000 1.194 15 Y CB 0.060 38.519 38.460 -0.003 0.000 1.124 15 Y HN 0.261 nan 8.280 nan 0.000 0.543 16 G N -0.443 108.473 108.800 0.193 0.000 2.788 16 G HA2 0.452 4.416 3.960 0.005 0.000 0.293 16 G HA3 0.452 4.416 3.960 0.005 0.000 0.293 16 G C -1.753 173.226 174.900 0.132 0.000 1.392 16 G CA -0.631 44.546 45.100 0.128 0.000 0.810 16 G HN -0.037 nan 8.290 nan 0.000 0.508 17 V N -0.450 119.558 119.914 0.156 0.000 2.834 17 V HA 0.652 4.776 4.120 0.005 0.000 0.301 17 V C -0.236 176.018 176.094 0.267 0.000 1.066 17 V CA -0.319 62.100 62.300 0.198 0.000 1.052 17 V CB 1.411 33.410 31.823 0.294 0.000 1.021 17 V HN 0.579 nan 8.190 nan 0.000 0.480 18 V N 6.565 126.605 119.914 0.209 0.000 2.459 18 V HA 0.527 4.650 4.120 0.005 0.000 0.295 18 V C -0.949 175.279 176.094 0.223 0.000 1.029 18 V CA -0.559 61.879 62.300 0.230 0.000 0.874 18 V CB 1.319 33.220 31.823 0.129 0.000 0.985 18 V HN 0.846 nan 8.190 nan 0.000 0.438 19 Y N 2.057 122.411 120.300 0.090 0.000 2.485 19 Y HA 0.492 5.045 4.550 0.005 0.000 0.345 19 Y C 0.225 176.171 175.900 0.077 0.000 0.998 19 Y CA -1.111 57.032 58.100 0.072 0.000 1.059 19 Y CB 1.957 40.447 38.460 0.050 0.000 1.234 19 Y HN 0.523 nan 8.280 nan 0.000 0.461 20 K N 2.084 122.579 120.400 0.158 0.000 2.234 20 K HA 0.794 5.117 4.320 0.005 0.000 0.282 20 K C -1.118 175.500 176.600 0.031 0.000 1.039 20 K CA -0.156 56.143 56.287 0.020 0.000 0.928 20 K CB 0.465 32.872 32.500 -0.155 0.000 1.039 20 K HN 0.799 nan 8.250 nan 0.000 0.470 21 A N 4.044 126.867 122.820 0.005 0.000 2.566 21 A HA 0.559 4.882 4.320 0.005 0.000 0.292 21 A C -1.425 176.199 177.584 0.067 0.000 1.112 21 A CA -0.915 51.166 52.037 0.073 0.000 0.707 21 A CB 1.501 20.583 19.000 0.137 0.000 1.302 21 A HN 0.819 nan 8.150 nan 0.000 0.409 22 R N 1.102 121.656 120.500 0.090 0.000 2.494 22 R HA 0.294 4.638 4.340 0.005 0.000 0.305 22 R C -0.839 175.472 176.300 0.018 0.000 0.959 22 R CA -0.638 55.486 56.100 0.041 0.000 0.864 22 R CB 0.898 31.189 30.300 -0.015 0.000 1.159 22 R HN 0.774 nan 8.270 nan 0.000 0.446 23 N N 3.904 122.575 118.700 -0.049 0.000 2.406 23 N HA -0.029 4.714 4.740 0.005 0.000 0.269 23 N C 0.198 175.542 175.510 -0.277 0.000 1.210 23 N CA 0.459 53.303 53.050 -0.343 0.000 0.966 23 N CB 0.764 39.110 38.487 -0.234 0.000 1.293 23 N HN 0.637 nan 8.380 nan 0.000 0.491 24 K N 2.265 122.480 120.400 -0.308 0.000 2.259 24 K HA -0.172 4.151 4.320 0.005 0.000 0.206 24 K C 1.269 177.772 176.600 -0.161 0.000 1.044 24 K CA 1.326 57.498 56.287 -0.192 0.000 0.931 24 K CB 0.280 32.669 32.500 -0.184 0.000 0.726 24 K HN 0.553 nan 8.250 nan 0.000 0.467 25 L N -1.081 120.024 121.223 -0.197 0.000 2.296 25 L HA -0.064 4.279 4.340 0.005 0.000 0.193 25 L C 2.626 179.434 176.870 -0.103 0.000 1.123 25 L CA 1.204 55.961 54.840 -0.138 0.000 0.805 25 L CB -0.964 41.007 42.059 -0.146 0.000 1.004 25 L HN 0.220 nan 8.230 nan 0.000 0.478 26 T N -2.414 112.075 114.554 -0.108 0.000 2.881 26 T HA -0.023 4.330 4.350 0.005 0.000 0.270 26 T C 1.536 176.207 174.700 -0.049 0.000 1.068 26 T CA 1.073 63.134 62.100 -0.065 0.000 1.131 26 T CB -0.157 68.682 68.868 -0.048 0.000 0.871 26 T HN 0.607 nan 8.240 nan 0.000 0.479 27 G N 0.883 109.646 108.800 -0.061 0.000 2.175 27 G HA2 -0.266 3.697 3.960 0.005 0.000 0.244 27 G HA3 -0.266 3.697 3.960 0.005 0.000 0.244 27 G C -0.132 174.755 174.900 -0.022 0.000 0.982 27 G CA 0.208 45.284 45.100 -0.041 0.000 0.641 27 G HN 0.809 nan 8.290 nan 0.000 0.527 28 E N 0.289 120.481 120.200 -0.013 0.000 2.414 28 E HA 0.368 4.721 4.350 0.005 0.000 0.263 28 E C 0.151 176.768 176.600 0.028 0.000 1.000 28 E CA -0.156 56.257 56.400 0.022 0.000 0.914 28 E CB 0.667 30.394 29.700 0.044 0.000 0.948 28 E HN 0.129 nan 8.360 nan 0.000 0.444 29 V N 5.920 125.847 119.914 0.020 0.000 2.394 29 V HA 0.324 4.447 4.120 0.005 0.000 0.282 29 V C 0.077 176.184 176.094 0.022 0.000 1.031 29 V CA -0.291 61.982 62.300 -0.045 0.000 0.881 29 V CB 1.056 32.792 31.823 -0.145 0.000 0.982 29 V HN 0.539 nan 8.190 nan 0.000 0.451 30 V N 2.492 122.430 119.914 0.041 0.000 3.167 30 V HA 1.024 5.147 4.120 0.005 0.000 0.310 30 V C -0.245 175.966 176.094 0.194 0.000 1.207 30 V CA -1.052 61.348 62.300 0.166 0.000 1.059 30 V CB 2.063 33.995 31.823 0.181 0.000 1.079 30 V HN 0.968 nan 8.190 nan 0.000 0.446 31 A N 1.826 124.827 122.820 0.302 0.000 2.260 31 A HA 0.826 5.150 4.320 0.005 0.000 0.314 31 A C -0.921 176.807 177.584 0.240 0.000 1.257 31 A CA -0.449 51.779 52.037 0.319 0.000 0.871 31 A CB 0.822 20.026 19.000 0.339 0.000 1.166 31 A HN 1.345 nan 8.150 nan 0.000 0.522 32 L N 2.574 123.900 121.223 0.171 0.000 2.298 32 L HA 0.479 4.822 4.340 0.005 0.000 0.284 32 L C -0.004 176.984 176.870 0.196 0.000 1.013 32 L CA -0.121 54.761 54.840 0.070 0.000 0.824 32 L CB 1.176 43.166 42.059 -0.115 0.000 1.221 32 L HN 0.654 nan 8.230 nan 0.000 0.418 33 K N 5.168 125.706 120.400 0.230 0.000 2.240 33 K HA 0.303 4.627 4.320 0.005 0.000 0.271 33 K C -0.783 175.929 176.600 0.186 0.000 1.018 33 K CA -0.671 55.767 56.287 0.251 0.000 0.874 33 K CB 0.845 33.549 32.500 0.339 0.000 1.098 33 K HN 0.495 nan 8.250 nan 0.000 0.458 34 K N 6.780 127.275 120.400 0.158 0.000 2.253 34 K HA 0.201 4.524 4.320 0.005 0.000 0.277 34 K C -0.259 176.314 176.600 -0.045 0.000 1.053 34 K CA -0.645 55.633 56.287 -0.014 0.000 0.892 34 K CB 0.555 33.072 32.500 0.029 0.000 1.102 34 K HN 0.554 nan 8.250 nan 0.000 0.469 35 I N 3.072 123.561 120.570 -0.136 0.000 2.472 35 I HA 0.408 4.582 4.170 0.005 0.000 0.290 35 I C 0.927 177.000 176.117 -0.073 0.000 1.016 35 I CA 0.253 61.518 61.300 -0.058 0.000 1.348 35 I CB 0.695 38.627 38.000 -0.113 0.000 1.417 35 I HN 0.852 nan 8.210 nan 0.000 0.521 45 P HA 0.157 nan 4.420 nan 0.000 0.264 45 P C 1.109 178.370 177.300 -0.065 0.000 1.193 45 P CA 0.443 63.512 63.100 -0.052 0.000 0.763 45 P CB 0.899 32.572 31.700 -0.045 0.000 0.810 46 S N 1.545 117.225 115.700 -0.034 0.000 2.383 46 S HA -0.221 4.252 4.470 0.005 0.000 0.229 46 S C 1.826 176.406 174.600 -0.033 0.000 1.030 46 S CA 1.801 59.985 58.200 -0.027 0.000 1.002 46 S CB -1.438 61.760 63.200 -0.004 0.000 0.829 46 S HN 0.632 nan 8.310 nan 0.000 0.467 47 T N 0.334 114.870 114.554 -0.029 0.000 2.788 47 T HA 0.099 4.452 4.350 0.005 0.000 0.268 47 T C 1.975 176.651 174.700 -0.039 0.000 1.044 47 T CA 1.375 63.460 62.100 -0.025 0.000 1.139 47 T CB -0.941 67.917 68.868 -0.016 0.000 0.867 47 T HN 0.599 nan 8.240 nan 0.000 0.454 48 A N 1.817 124.602 122.820 -0.059 0.000 1.898 48 A HA 0.108 4.432 4.320 0.005 0.000 0.216 48 A C 2.433 179.960 177.584 -0.095 0.000 1.181 48 A CA 1.399 53.386 52.037 -0.083 0.000 0.620 48 A CB -0.710 18.225 19.000 -0.109 0.000 0.819 48 A HN 0.495 nan 8.150 nan 0.000 0.442 49 I N 0.317 120.822 120.570 -0.108 0.000 2.163 49 I HA -0.246 3.927 4.170 0.005 0.000 0.243 49 I C 2.592 178.675 176.117 -0.056 0.000 1.085 49 I CA 1.614 62.852 61.300 -0.103 0.000 1.347 49 I CB -1.393 36.549 38.000 -0.096 0.000 1.044 49 I HN 0.390 nan 8.210 nan 0.000 0.408 50 R N 0.265 120.743 120.500 -0.037 0.000 2.081 50 R HA -0.205 4.138 4.340 0.005 0.000 0.235 50 R C 2.154 178.444 176.300 -0.017 0.000 1.131 50 R CA 1.406 57.495 56.100 -0.019 0.000 0.960 50 R CB -0.440 29.853 30.300 -0.011 0.000 0.856 50 R HN 0.293 nan 8.270 nan 0.000 0.436 51 E N 1.474 121.661 120.200 -0.022 0.000 2.051 51 E HA -0.155 4.198 4.350 0.005 0.000 0.192 51 E C 1.857 178.448 176.600 -0.016 0.000 0.991 51 E CA 1.173 57.565 56.400 -0.014 0.000 0.799 51 E CB -0.134 29.555 29.700 -0.017 0.000 0.748 51 E HN 0.092 nan 8.360 nan 0.000 0.449 52 I N 0.735 121.282 120.570 -0.038 0.000 2.286 52 I HA -0.209 3.964 4.170 0.005 0.000 0.248 52 I C 2.206 178.306 176.117 -0.028 0.000 1.115 52 I CA 1.264 62.538 61.300 -0.042 0.000 1.392 52 I CB -1.220 36.733 38.000 -0.079 0.000 1.065 52 I HN 0.093 nan 8.210 nan 0.000 0.418 53 S N 0.745 116.429 115.700 -0.026 0.000 2.399 53 S HA -0.102 4.371 4.470 0.005 0.000 0.231 53 S C 2.062 176.661 174.600 -0.003 0.000 1.022 53 S CA 0.987 59.177 58.200 -0.016 0.000 0.983 53 S CB -0.218 62.976 63.200 -0.010 0.000 0.803 53 S HN 0.388 nan 8.310 nan 0.000 0.480 54 L N 0.882 122.107 121.223 0.004 0.000 2.156 54 L HA 0.010 4.353 4.340 0.005 0.000 0.208 54 L C 2.024 178.905 176.870 0.019 0.000 1.095 54 L CA 0.759 55.607 54.840 0.014 0.000 0.770 54 L CB -0.459 41.611 42.059 0.019 0.000 0.914 54 L HN 0.289 nan 8.230 nan 0.000 0.439 55 L N -0.119 121.119 121.223 0.025 0.000 2.265 55 L HA -0.219 4.124 4.340 0.005 0.000 0.215 55 L C 2.530 179.425 176.870 0.042 0.000 1.117 55 L CA 1.063 55.931 54.840 0.046 0.000 0.782 55 L CB -0.469 41.631 42.059 0.068 0.000 0.914 55 L HN 0.276 nan 8.230 nan 0.000 0.441 56 K N 0.394 120.804 120.400 0.017 0.000 2.280 56 K HA -0.155 4.169 4.320 0.005 0.000 0.202 56 K C 1.541 178.151 176.600 0.017 0.000 1.047 56 K CA 1.051 57.342 56.287 0.006 0.000 0.942 56 K CB 0.186 32.678 32.500 -0.013 0.000 0.739 56 K HN 0.387 nan 8.250 nan 0.000 0.457 57 E N 0.132 120.344 120.200 0.019 0.000 2.479 57 E HA -0.045 4.308 4.350 0.005 0.000 0.193 57 E C -0.261 176.356 176.600 0.028 0.000 1.049 57 E CA -0.089 56.324 56.400 0.022 0.000 0.870 57 E CB 0.335 30.049 29.700 0.022 0.000 0.944 57 E HN 0.083 nan 8.360 nan 0.000 0.492 58 L N 3.019 124.262 121.223 0.033 0.000 2.387 58 L HA 0.138 4.481 4.340 0.005 0.000 0.267 58 L C -0.918 176.018 176.870 0.111 0.000 1.197 58 L CA -0.054 54.830 54.840 0.074 0.000 1.070 58 L CB -0.253 41.831 42.059 0.042 0.000 1.349 58 L HN -0.153 nan 8.230 nan 0.000 0.422 59 N N 3.207 121.939 118.700 0.053 0.000 2.408 59 N HA 0.379 5.123 4.740 0.005 0.000 0.280 59 N C -1.150 174.160 175.510 -0.334 0.000 1.002 59 N CA -0.452 52.551 53.050 -0.078 0.000 0.907 59 N CB 1.496 39.952 38.487 -0.051 0.000 1.161 59 N HN 0.599 nan 8.380 nan 0.000 0.488 60 H N 0.778 119.575 119.070 -0.455 0.000 3.079 60 H HA 0.283 4.842 4.556 0.005 0.000 0.356 60 H C -2.123 173.014 175.328 -0.319 0.000 1.221 60 H CA -1.095 54.588 56.048 -0.608 0.000 1.185 60 H CB 2.048 31.181 29.762 -1.048 0.000 1.882 60 H HN 0.188 nan 8.280 nan 0.000 0.543 61 P HA -0.078 nan 4.420 nan 0.000 0.219 61 P C -0.247 177.019 177.300 -0.057 0.000 1.146 61 P CA 1.407 64.346 63.100 -0.268 0.000 0.808 61 P CB 0.180 31.670 31.700 -0.349 0.000 0.779 62 N N -1.239 117.573 118.700 0.186 0.000 2.273 62 N HA 0.136 4.879 4.740 0.005 0.000 0.231 62 N C -0.498 175.034 175.510 0.037 0.000 1.134 62 N CA -0.055 53.058 53.050 0.105 0.000 0.856 62 N CB 0.333 38.873 38.487 0.089 0.000 1.068 62 N HN 0.031 nan 8.380 nan 0.000 0.510 63 I N 1.260 121.848 120.570 0.029 0.000 2.466 63 I HA 0.247 4.420 4.170 0.005 0.000 0.289 63 I C 0.117 176.254 176.117 0.033 0.000 1.026 63 I CA -0.953 60.354 61.300 0.013 0.000 1.078 63 I CB 1.733 39.715 38.000 -0.030 0.000 1.249 63 I HN -0.234 nan 8.210 nan 0.000 0.429 64 V N 5.822 125.763 119.914 0.045 0.000 2.557 64 V HA -0.066 4.057 4.120 0.005 0.000 0.301 64 V C 0.753 176.941 176.094 0.156 0.000 1.026 64 V CA -0.042 62.291 62.300 0.054 0.000 1.137 64 V CB 0.172 31.979 31.823 -0.027 0.000 0.917 64 V HN 0.631 nan 8.190 nan 0.000 0.484 65 K N 5.055 125.544 120.400 0.148 0.000 2.416 65 K HA 0.186 4.509 4.320 0.005 0.000 0.283 65 K C -0.708 176.044 176.600 0.253 0.000 1.037 65 K CA -0.194 56.185 56.287 0.153 0.000 0.995 65 K CB 0.527 33.078 32.500 0.085 0.000 0.938 65 K HN 0.506 nan 8.250 nan 0.000 0.475 66 L N 7.050 128.381 121.223 0.179 0.000 2.268 66 L HA 0.227 4.571 4.340 0.005 0.000 0.289 66 L C 0.117 176.934 176.870 -0.088 0.000 1.064 66 L CA 0.353 55.166 54.840 -0.046 0.000 0.824 66 L CB 0.171 42.186 42.059 -0.073 0.000 1.202 66 L HN 0.878 nan 8.230 nan 0.000 0.433 67 L N 2.755 123.915 121.223 -0.105 0.000 2.068 67 L HA 0.171 4.514 4.340 0.005 0.000 0.204 67 L C 0.258 177.095 176.870 -0.056 0.000 1.076 67 L CA 0.766 55.582 54.840 -0.040 0.000 0.753 67 L CB -0.130 41.934 42.059 0.009 0.000 0.910 67 L HN 0.609 nan 8.230 nan 0.000 0.439 68 D N -1.700 118.634 120.400 -0.111 0.000 2.655 68 D HA 0.371 5.014 4.640 0.005 0.000 0.229 68 D C -1.377 174.852 176.300 -0.120 0.000 1.229 68 D CA -0.192 53.764 54.000 -0.072 0.000 0.807 68 D CB 3.623 44.425 40.800 0.002 0.000 1.514 68 D HN -0.373 nan 8.370 nan 0.000 0.444 69 V N 2.574 122.448 119.914 -0.067 0.000 2.409 69 V HA 0.495 4.619 4.120 0.005 0.000 0.291 69 V C 0.033 176.138 176.094 0.018 0.000 1.020 69 V CA -0.574 61.693 62.300 -0.055 0.000 0.848 69 V CB 1.525 33.315 31.823 -0.055 0.000 0.990 69 V HN 0.370 nan 8.190 nan 0.000 0.430 70 I N 4.716 125.322 120.570 0.060 0.000 2.390 70 I HA 0.366 4.540 4.170 0.005 0.000 0.283 70 I C -0.697 175.547 176.117 0.210 0.000 1.016 70 I CA -0.523 60.856 61.300 0.131 0.000 1.151 70 I CB 1.097 39.183 38.000 0.143 0.000 1.293 70 I HN 0.611 nan 8.210 nan 0.000 0.458 71 H N 5.949 125.049 119.070 0.050 0.000 2.661 71 H HA 0.567 5.126 4.556 0.005 0.000 0.290 71 H C -0.925 174.432 175.328 0.048 0.000 1.082 71 H CA -0.584 55.484 56.048 0.033 0.000 1.234 71 H CB 0.663 30.427 29.762 0.003 0.000 1.387 71 H HN 0.653 nan 8.280 nan 0.000 0.476 72 T N 1.587 116.157 114.554 0.026 0.000 2.923 72 T HA 0.298 4.651 4.350 0.005 0.000 0.311 72 T C -0.121 174.566 174.700 -0.021 0.000 1.183 72 T CA -1.080 60.986 62.100 -0.058 0.000 1.020 72 T CB 1.670 70.564 68.868 0.042 0.000 1.165 72 T HN 0.568 nan 8.240 nan 0.000 0.482 73 E N 1.258 121.422 120.200 -0.059 0.000 2.586 73 E HA -0.262 4.092 4.350 0.005 0.000 0.259 73 E C -0.028 176.564 176.600 -0.013 0.000 1.107 73 E CA 0.468 56.858 56.400 -0.017 0.000 0.754 73 E CB -1.132 28.591 29.700 0.040 0.000 1.335 73 E HN 0.809 nan 8.360 nan 0.000 0.411 74 N N -0.916 117.737 118.700 -0.080 0.000 2.713 74 N HA -0.174 4.569 4.740 0.005 0.000 0.251 74 N C -0.194 175.427 175.510 0.185 0.000 1.117 74 N CA 1.476 54.566 53.050 0.067 0.000 0.770 74 N CB -0.258 38.259 38.487 0.051 0.000 1.137 74 N HN 0.218 nan 8.380 nan 0.000 0.566 75 K N 0.586 121.069 120.400 0.139 0.000 2.166 75 K HA 0.568 4.892 4.320 0.005 0.000 0.245 75 K C -0.481 176.173 176.600 0.090 0.000 0.967 75 K CA -0.754 55.555 56.287 0.037 0.000 0.863 75 K CB 1.288 33.760 32.500 -0.046 0.000 1.107 75 K HN 0.093 nan 8.250 nan 0.000 0.436 76 L N 3.095 124.202 121.223 -0.193 0.000 2.372 76 L HA 0.417 4.761 4.340 0.005 0.000 0.274 76 L C -1.759 174.903 176.870 -0.346 0.000 0.988 76 L CA -0.412 54.324 54.840 -0.173 0.000 0.833 76 L CB 0.861 42.803 42.059 -0.195 0.000 1.236 76 L HN 0.492 nan 8.230 nan 0.000 0.410 77 Y N 4.830 125.105 120.300 -0.042 0.000 2.446 77 Y HA 0.660 5.212 4.550 0.004 0.000 0.345 77 Y C -0.546 175.274 175.900 -0.134 0.000 0.984 77 Y CA -0.747 57.300 58.100 -0.088 0.000 1.058 77 Y CB 2.051 40.432 38.460 -0.130 0.000 1.220 77 Y HN 0.351 nan 8.280 nan 0.000 0.455 78 L N 3.954 125.178 121.223 0.002 0.000 2.333 78 L HA 0.611 4.954 4.340 0.005 0.000 0.280 78 L C -1.057 175.638 176.870 -0.291 0.000 1.004 78 L CA -1.105 53.608 54.840 -0.211 0.000 0.820 78 L CB 1.593 43.513 42.059 -0.231 0.000 1.247 78 L HN 0.335 nan 8.230 nan 0.000 0.416 79 V N 3.677 123.358 119.914 -0.388 0.000 2.350 79 V HA 0.418 4.541 4.120 0.005 0.000 0.276 79 V C -0.347 175.548 176.094 -0.332 0.000 1.028 79 V CA -0.294 61.842 62.300 -0.274 0.000 0.860 79 V CB 0.965 32.679 31.823 -0.181 0.000 0.990 79 V HN 0.378 nan 8.190 nan 0.000 0.453 80 F N 2.192 122.163 119.950 0.035 0.000 2.523 80 F HA 0.484 5.014 4.527 0.005 0.000 0.329 80 F C 0.773 176.622 175.800 0.081 0.000 1.061 80 F CA -1.087 56.946 58.000 0.054 0.000 0.967 80 F CB 1.301 40.333 39.000 0.053 0.000 1.218 80 F HN 0.637 nan 8.300 nan 0.000 0.480 81 E N 1.097 121.468 120.200 0.286 0.000 2.415 81 E HA 0.067 4.420 4.350 0.005 0.000 0.262 81 E C -1.316 175.417 176.600 0.222 0.000 1.038 81 E CA -0.275 56.249 56.400 0.207 0.000 0.921 81 E CB 0.698 30.482 29.700 0.139 0.000 0.950 81 E HN 0.468 nan 8.360 nan 0.000 0.438 82 F N 3.150 123.128 119.950 0.047 0.000 2.408 82 F HA 0.427 4.957 4.527 0.004 0.000 0.344 82 F C -1.396 174.371 175.800 -0.055 0.000 1.112 82 F CA -0.899 57.091 58.000 -0.017 0.000 1.096 82 F CB 0.769 39.733 39.000 -0.060 0.000 1.129 82 F HN 0.396 nan 8.300 nan 0.000 0.486 83 L N 5.932 126.629 121.223 -0.875 0.000 2.342 83 L HA 0.347 4.690 4.340 0.005 0.000 0.271 83 L C 0.444 176.645 176.870 -1.115 0.000 1.008 83 L CA -0.395 54.034 54.840 -0.685 0.000 0.818 83 L CB 1.804 43.654 42.059 -0.348 0.000 1.296 83 L HN 0.655 nan 8.230 nan 0.000 0.427 84 H N -0.474 118.274 119.070 -0.536 0.000 2.470 84 H HA 0.132 4.691 4.556 0.005 0.000 0.289 84 H C 0.095 175.305 175.328 -0.197 0.000 1.033 84 H CA 0.828 56.696 56.048 -0.299 0.000 1.331 84 H CB 0.364 30.111 29.762 -0.024 0.000 1.414 84 H HN 0.495 nan 8.280 nan 0.000 0.545 85 Q N 0.376 120.116 119.800 -0.100 0.000 2.456 85 Q HA 0.248 4.591 4.340 0.005 0.000 0.284 85 Q C -1.560 174.372 176.000 -0.113 0.000 1.061 85 Q CA -1.058 54.706 55.803 -0.065 0.000 0.799 85 Q CB 2.116 30.849 28.738 -0.008 0.000 1.445 85 Q HN 0.302 nan 8.270 nan 0.000 0.411 86 D N 0.520 120.879 120.400 -0.068 0.000 2.392 86 D HA 0.189 4.832 4.640 0.005 0.000 0.246 86 D C 0.350 176.640 176.300 -0.016 0.000 1.013 86 D CA -0.726 53.224 54.000 -0.082 0.000 0.993 86 D CB 0.884 41.633 40.800 -0.084 0.000 1.219 86 D HN 0.450 nan 8.370 nan 0.000 0.538 87 L N 0.534 121.734 121.223 -0.039 0.000 2.141 87 L HA -0.008 4.335 4.340 0.005 0.000 0.209 87 L C 2.059 178.997 176.870 0.114 0.000 1.094 87 L CA 1.735 56.608 54.840 0.055 0.000 0.763 87 L CB -0.704 41.346 42.059 -0.015 0.000 0.908 87 L HN 0.666 nan 8.230 nan 0.000 0.437 88 K N -0.429 119.999 120.400 0.046 0.000 2.026 88 K HA -0.212 4.111 4.320 0.005 0.000 0.208 88 K C 2.088 178.733 176.600 0.075 0.000 1.048 88 K CA 1.632 57.952 56.287 0.055 0.000 0.929 88 K CB -0.054 32.457 32.500 0.019 0.000 0.713 88 K HN 0.298 nan 8.250 nan 0.000 0.439 89 K N -0.311 120.135 120.400 0.076 0.000 2.097 89 K HA -0.151 4.172 4.320 0.005 0.000 0.205 89 K C 2.081 178.764 176.600 0.139 0.000 1.050 89 K CA 1.268 57.605 56.287 0.085 0.000 0.938 89 K CB -0.254 32.287 32.500 0.070 0.000 0.718 89 K HN 0.158 nan 8.250 nan 0.000 0.442 90 F N 1.830 121.792 119.950 0.020 0.000 2.146 90 F HA -0.100 4.430 4.527 0.005 0.000 0.298 90 F C 2.135 177.970 175.800 0.059 0.000 1.096 90 F CA 1.309 59.336 58.000 0.045 0.000 1.275 90 F CB -0.112 38.931 39.000 0.071 0.000 1.008 90 F HN -0.085 nan 8.300 nan 0.000 0.480 91 M N -0.281 119.345 119.600 0.044 0.000 2.175 91 M HA -0.193 4.290 4.480 0.005 0.000 0.264 91 M C 1.671 177.928 176.300 -0.072 0.000 1.063 91 M CA 1.603 56.874 55.300 -0.048 0.000 1.119 91 M CB -0.575 32.059 32.600 0.057 0.000 1.377 91 M HN 0.031 nan 8.290 nan 0.000 0.415 92 D N 0.684 121.072 120.400 -0.020 0.000 2.117 92 D HA -0.074 4.569 4.640 0.005 0.000 0.198 92 D C 1.955 178.225 176.300 -0.049 0.000 0.982 92 D CA 1.542 55.532 54.000 -0.016 0.000 0.828 92 D CB -0.213 40.595 40.800 0.014 0.000 0.967 92 D HN 0.307 nan 8.370 nan 0.000 0.464 93 A N 0.272 123.051 122.820 -0.067 0.000 1.972 93 A HA -0.091 4.232 4.320 0.005 0.000 0.219 93 A C 2.156 179.650 177.584 -0.150 0.000 1.169 93 A CA 1.366 53.355 52.037 -0.080 0.000 0.635 93 A CB -0.173 18.804 19.000 -0.039 0.000 0.810 93 A HN 0.139 nan 8.150 nan 0.000 0.446 94 S N -0.568 114.973 115.700 -0.265 0.000 2.577 94 S HA 0.380 4.853 4.470 0.005 0.000 0.219 94 S C 1.773 176.282 174.600 -0.152 0.000 0.962 94 S CA 0.335 58.369 58.200 -0.277 0.000 0.921 94 S CB 0.164 63.062 63.200 -0.504 0.000 0.789 94 S HN 0.726 nan 8.310 nan 0.000 0.497 95 A N 1.756 124.513 122.820 -0.106 0.000 1.978 95 A HA -0.042 4.281 4.320 0.005 0.000 0.220 95 A C 1.926 179.478 177.584 -0.052 0.000 1.170 95 A CA 1.102 53.099 52.037 -0.065 0.000 0.636 95 A CB -0.516 18.459 19.000 -0.042 0.000 0.810 95 A HN 0.491 nan 8.150 nan 0.000 0.448 96 L N -0.738 120.456 121.223 -0.049 0.000 2.072 96 L HA -0.107 4.236 4.340 0.005 0.000 0.205 96 L C 2.777 179.625 176.870 -0.037 0.000 1.079 96 L CA 1.996 56.814 54.840 -0.037 0.000 0.752 96 L CB -0.727 41.315 42.059 -0.028 0.000 0.906 96 L HN 0.661 nan 8.230 nan 0.000 0.436 97 T N -3.849 110.679 114.554 -0.045 0.000 3.000 97 T HA 0.373 4.727 4.350 0.005 0.000 0.248 97 T C 0.959 175.633 174.700 -0.043 0.000 1.034 97 T CA 0.334 62.411 62.100 -0.039 0.000 1.060 97 T CB 0.634 69.482 68.868 -0.034 0.000 0.983 97 T HN 0.413 nan 8.240 nan 0.000 0.482 98 G N 1.562 110.325 108.800 -0.062 0.000 2.705 98 G HA2 -0.072 3.891 3.960 0.005 0.000 0.686 98 G HA3 -0.072 3.891 3.960 0.005 0.000 0.686 98 G C -0.577 174.286 174.900 -0.062 0.000 1.285 98 G CA -0.722 44.342 45.100 -0.060 0.000 0.800 98 G HN 0.626 nan 8.290 nan 0.000 0.611 99 I N 2.533 123.071 120.570 -0.052 0.000 2.618 99 I HA 0.171 4.345 4.170 0.005 0.000 0.284 99 I C -1.434 174.700 176.117 0.028 0.000 1.146 99 I CA -1.384 59.911 61.300 -0.008 0.000 1.425 99 I CB 0.716 38.770 38.000 0.089 0.000 1.383 99 I HN 0.259 nan 8.210 nan 0.000 0.562 100 P HA -0.045 nan 4.420 nan 0.000 0.266 100 P C 0.552 177.869 177.300 0.028 0.000 1.195 100 P CA -0.322 62.789 63.100 0.018 0.000 0.768 100 P CB 0.626 32.331 31.700 0.009 0.000 0.838 101 L N 6.823 128.067 121.223 0.035 0.000 2.051 101 L HA -0.139 4.205 4.340 0.005 0.000 0.214 101 L C -0.934 175.949 176.870 0.021 0.000 1.076 101 L CA 2.634 57.511 54.840 0.062 0.000 0.758 101 L CB -2.089 40.008 42.059 0.064 0.000 0.890 101 L HN 0.402 nan 8.230 nan 0.000 0.433 102 P HA -0.156 nan 4.420 nan 0.000 0.218 102 P C 1.875 179.126 177.300 -0.082 0.000 1.148 102 P CA 1.076 64.136 63.100 -0.066 0.000 0.822 102 P CB -0.041 31.620 31.700 -0.064 0.000 0.784 103 L N -1.021 120.144 121.223 -0.096 0.000 2.131 103 L HA -0.023 4.320 4.340 0.005 0.000 0.206 103 L C 2.119 178.844 176.870 -0.242 0.000 1.087 103 L CA 1.451 56.143 54.840 -0.247 0.000 0.767 103 L CB -1.086 40.828 42.059 -0.241 0.000 0.917 103 L HN -0.131 nan 8.230 nan 0.000 0.441 104 I N -0.353 120.212 120.570 -0.008 0.000 2.163 104 I HA -0.359 3.814 4.170 0.005 0.000 0.243 104 I C 2.547 178.787 176.117 0.205 0.000 1.085 104 I CA 1.703 63.104 61.300 0.169 0.000 1.347 104 I CB -0.408 37.754 38.000 0.271 0.000 1.044 104 I HN 0.298 nan 8.210 nan 0.000 0.408 105 K N 0.502 120.990 120.400 0.148 0.000 2.057 105 K HA -0.216 4.107 4.320 0.005 0.000 0.207 105 K C 2.370 179.092 176.600 0.204 0.000 1.049 105 K CA 1.814 58.194 56.287 0.154 0.000 0.931 105 K CB -0.113 32.291 32.500 -0.160 0.000 0.714 105 K HN 0.161 nan 8.250 nan 0.000 0.440 106 S N -0.460 115.283 115.700 0.072 0.000 2.356 106 S HA -0.162 4.311 4.470 0.005 0.000 0.223 106 S C 1.928 176.681 174.600 0.255 0.000 1.032 106 S CA 1.020 59.278 58.200 0.096 0.000 1.005 106 S CB -0.389 62.794 63.200 -0.027 0.000 0.867 106 S HN 0.392 nan 8.310 nan 0.000 0.449 107 Y N 1.207 121.573 120.300 0.110 0.000 2.145 107 Y HA 0.001 4.554 4.550 0.005 0.000 0.286 107 Y C 2.345 178.293 175.900 0.080 0.000 1.145 107 Y CA 0.615 58.763 58.100 0.079 0.000 1.148 107 Y CB -1.336 37.173 38.460 0.081 0.000 0.981 107 Y HN 0.302 nan 8.280 nan 0.000 0.507 108 L N -0.765 120.628 121.223 0.283 0.000 2.012 108 L HA -0.237 4.106 4.340 0.005 0.000 0.210 108 L C 2.265 179.205 176.870 0.117 0.000 1.073 108 L CA 1.601 56.542 54.840 0.169 0.000 0.748 108 L CB -1.189 40.926 42.059 0.092 0.000 0.891 108 L HN 0.142 nan 8.230 nan 0.000 0.431 109 F N 0.073 119.974 119.950 -0.081 0.000 2.102 109 F HA -0.253 4.278 4.527 0.005 0.000 0.298 109 F C 2.507 178.175 175.800 -0.220 0.000 1.105 109 F CA 1.989 59.724 58.000 -0.441 0.000 1.239 109 F CB -0.303 38.426 39.000 -0.452 0.000 0.991 109 F HN 0.229 nan 8.300 nan 0.000 0.474 110 Q N 0.021 119.835 119.800 0.024 0.000 2.079 110 Q HA -0.182 4.161 4.340 0.005 0.000 0.200 110 Q C 2.354 178.295 176.000 -0.100 0.000 0.974 110 Q CA 1.875 57.654 55.803 -0.041 0.000 0.840 110 Q CB -0.358 28.426 28.738 0.076 0.000 0.898 110 Q HN 0.458 nan 8.270 nan 0.000 0.430 111 L N 0.335 121.523 121.223 -0.058 0.000 2.046 111 L HA -0.216 4.128 4.340 0.005 0.000 0.208 111 L C 2.292 179.095 176.870 -0.113 0.000 1.077 111 L CA 0.930 55.731 54.840 -0.066 0.000 0.747 111 L CB -0.404 41.639 42.059 -0.028 0.000 0.896 111 L HN 0.248 nan 8.230 nan 0.000 0.432 112 L N -0.850 120.278 121.223 -0.158 0.000 2.083 112 L HA -0.237 4.106 4.340 0.005 0.000 0.209 112 L C 2.735 179.448 176.870 -0.262 0.000 1.083 112 L CA 1.253 55.979 54.840 -0.191 0.000 0.752 112 L CB -0.497 41.430 42.059 -0.219 0.000 0.899 112 L HN 0.340 nan 8.230 nan 0.000 0.433 113 Q N -0.361 119.230 119.800 -0.348 0.000 2.084 113 Q HA -0.163 4.180 4.340 0.005 0.000 0.202 113 Q C 2.332 178.113 176.000 -0.365 0.000 0.978 113 Q CA 1.499 57.123 55.803 -0.298 0.000 0.844 113 Q CB -0.439 28.157 28.738 -0.237 0.000 0.898 113 Q HN 0.629 nan 8.270 nan 0.000 0.426 114 G N 1.059 109.638 108.800 -0.367 0.000 2.421 114 G HA2 -0.223 3.740 3.960 0.005 0.000 0.216 114 G HA3 -0.223 3.740 3.960 0.005 0.000 0.216 114 G C 1.428 176.061 174.900 -0.444 0.000 1.171 114 G CA 0.527 45.326 45.100 -0.503 0.000 0.775 114 G HN 0.158 nan 8.290 nan 0.000 0.543 115 L N 0.649 121.688 121.223 -0.306 0.000 2.046 115 L HA -0.062 4.281 4.340 0.005 0.000 0.208 115 L C 3.456 180.016 176.870 -0.517 0.000 1.077 115 L CA 1.007 55.596 54.840 -0.419 0.000 0.747 115 L CB -0.498 41.399 42.059 -0.271 0.000 0.896 115 L HN 0.317 nan 8.230 nan 0.000 0.432 116 A N -0.027 122.628 122.820 -0.274 0.000 1.908 116 A HA -0.295 4.028 4.320 0.005 0.000 0.218 116 A C 2.168 179.701 177.584 -0.085 0.000 1.181 116 A CA 1.827 53.789 52.037 -0.125 0.000 0.627 116 A CB -0.869 18.083 19.000 -0.081 0.000 0.818 116 A HN 0.406 nan 8.150 nan 0.000 0.445 117 F N 0.411 120.184 119.950 -0.294 0.000 2.051 117 F HA -0.235 4.295 4.527 0.005 0.000 0.296 117 F C 2.564 178.302 175.800 -0.104 0.000 1.122 117 F CA 1.754 59.635 58.000 -0.199 0.000 1.201 117 F CB -0.827 37.908 39.000 -0.441 0.000 0.978 117 F HN 0.306 nan 8.300 nan 0.000 0.472 118 C N 0.332 119.459 119.300 -0.289 0.000 2.413 118 C HA -0.237 4.226 4.460 0.005 0.000 0.276 118 C C 2.695 177.665 174.990 -0.032 0.000 1.236 118 C CA 1.715 60.530 59.018 -0.338 0.000 1.735 118 C CB -1.845 25.404 27.740 -0.817 0.000 2.031 118 C HN 0.571 nan 8.230 nan 0.000 0.474 119 H N 0.615 119.668 119.070 -0.029 0.000 2.387 119 H HA -0.136 4.423 4.556 0.005 0.000 0.299 119 H C 2.468 177.773 175.328 -0.038 0.000 1.090 119 H CA 1.474 57.540 56.048 0.030 0.000 1.332 119 H CB -0.097 29.707 29.762 0.069 0.000 1.386 119 H HN 0.619 nan 8.280 nan 0.000 0.516 120 S N 0.426 116.129 115.700 0.005 0.000 2.423 120 S HA -0.171 4.302 4.470 0.005 0.000 0.231 120 S C 1.269 175.696 174.600 -0.287 0.000 1.014 120 S CA 1.154 59.274 58.200 -0.133 0.000 0.965 120 S CB -0.268 62.821 63.200 -0.185 0.000 0.785 120 S HN 0.513 nan 8.310 nan 0.000 0.495 121 H N 1.056 119.987 119.070 -0.231 0.000 2.517 121 H HA 0.460 5.019 4.556 0.006 0.000 0.282 121 H C 0.332 175.613 175.328 -0.079 0.000 1.023 121 H CA -0.061 55.864 56.048 -0.204 0.000 1.169 121 H CB 0.020 29.575 29.762 -0.345 0.000 1.454 121 H HN 0.323 nan 8.280 nan 0.000 0.556 122 R N -0.879 119.647 120.500 0.044 0.000 3.651 122 R HA -0.125 4.219 4.340 0.005 0.000 0.292 122 R C -1.080 175.292 176.300 0.121 0.000 1.161 122 R CA 0.448 56.590 56.100 0.069 0.000 0.787 122 R CB -2.235 28.084 30.300 0.031 0.000 1.249 122 R HN 0.049 nan 8.270 nan 0.000 0.476 123 V N 1.476 121.501 119.914 0.184 0.000 2.417 123 V HA 0.461 4.584 4.120 0.005 0.000 0.291 123 V C 0.123 176.499 176.094 0.469 0.000 1.024 123 V CA -0.750 61.703 62.300 0.256 0.000 0.861 123 V CB 1.693 33.644 31.823 0.214 0.000 0.985 123 V HN 0.029 nan 8.190 nan 0.000 0.436 124 L N 3.391 124.857 121.223 0.404 0.000 2.334 124 L HA 0.531 4.874 4.340 0.005 0.000 0.270 124 L C 1.157 178.140 176.870 0.188 0.000 1.018 124 L CA -0.179 54.914 54.840 0.422 0.000 0.811 124 L CB 1.091 43.305 42.059 0.259 0.000 1.271 124 L HN 0.652 nan 8.230 nan 0.000 0.443 125 H N 1.804 120.712 119.070 -0.269 0.000 2.320 125 H HA 0.104 4.663 4.556 0.005 0.000 0.309 125 H C 0.649 175.847 175.328 -0.216 0.000 1.057 125 H CA 1.721 57.332 56.048 -0.728 0.000 1.374 125 H CB 0.594 29.588 29.762 -1.279 0.000 1.421 125 H HN 0.597 nan 8.280 nan 0.000 0.532 126 R N -1.026 119.543 120.500 0.115 0.000 3.606 126 R HA -0.172 4.172 4.340 0.005 0.000 0.439 126 R C -0.299 176.073 176.300 0.119 0.000 0.585 126 R CA 1.420 57.588 56.100 0.113 0.000 1.521 126 R CB -1.516 28.872 30.300 0.147 0.000 2.112 126 R HN 0.337 nan 8.270 nan 0.000 0.375 127 D N 0.542 121.117 120.400 0.293 0.000 2.940 127 D HA 0.282 4.925 4.640 0.005 0.000 0.366 127 D C -0.533 175.787 176.300 0.033 0.000 1.446 127 D CA -0.217 53.883 54.000 0.167 0.000 0.780 127 D CB 0.355 41.225 40.800 0.117 0.000 1.206 127 D HN 0.115 nan 8.370 nan 0.000 0.454 128 L N 1.694 122.789 121.223 -0.213 0.000 2.490 128 L HA 0.204 4.547 4.340 0.005 0.000 0.274 128 L C 0.565 177.230 176.870 -0.341 0.000 1.201 128 L CA 0.607 55.158 54.840 -0.481 0.000 0.869 128 L CB 0.373 42.190 42.059 -0.402 0.000 1.123 128 L HN 0.156 nan 8.230 nan 0.000 0.484 129 K N 2.019 122.157 120.400 -0.438 0.000 2.575 129 K HA 0.391 4.715 4.320 0.005 0.000 0.279 129 K C -2.759 173.566 176.600 -0.457 0.000 0.969 129 K CA -1.649 54.242 56.287 -0.661 0.000 0.868 129 K CB 1.372 33.651 32.500 -0.368 0.000 1.457 129 K HN -0.065 nan 8.250 nan 0.000 0.426 130 P HA -0.300 nan 4.420 nan 0.000 0.216 130 P C 1.306 178.516 177.300 -0.149 0.000 1.150 130 P CA 1.498 64.471 63.100 -0.211 0.000 0.843 130 P CB 0.153 31.797 31.700 -0.093 0.000 0.787 131 Q N 0.671 120.386 119.800 -0.141 0.000 2.291 131 Q HA -0.184 4.159 4.340 0.005 0.000 0.206 131 Q C 0.854 176.783 176.000 -0.118 0.000 0.976 131 Q CA 1.722 57.461 55.803 -0.107 0.000 0.875 131 Q CB -0.569 28.113 28.738 -0.095 0.000 0.927 131 Q HN 0.281 nan 8.270 nan 0.000 0.450 132 N N -0.338 118.275 118.700 -0.145 0.000 2.238 132 N HA 0.145 4.888 4.740 0.005 0.000 0.222 132 N C -0.724 174.698 175.510 -0.145 0.000 1.133 132 N CA -0.086 52.887 53.050 -0.129 0.000 0.854 132 N CB 0.264 38.705 38.487 -0.076 0.000 1.041 132 N HN 0.153 nan 8.380 nan 0.000 0.510 133 L N 1.147 122.272 121.223 -0.165 0.000 2.280 133 L HA 0.482 4.825 4.340 0.005 0.000 0.287 133 L C -0.555 176.202 176.870 -0.189 0.000 1.023 133 L CA -0.724 54.011 54.840 -0.176 0.000 0.819 133 L CB 1.332 43.278 42.059 -0.188 0.000 1.212 133 L HN 0.009 nan 8.230 nan 0.000 0.420 134 L N 5.371 126.476 121.223 -0.195 0.000 2.317 134 L HA 0.648 4.992 4.340 0.005 0.000 0.281 134 L C -0.089 176.633 176.870 -0.246 0.000 1.024 134 L CA -0.687 54.027 54.840 -0.209 0.000 0.810 134 L CB 1.903 43.843 42.059 -0.199 0.000 1.240 134 L HN 0.560 nan 8.230 nan 0.000 0.427 135 I N -0.099 120.319 120.570 -0.253 0.000 2.957 135 I HA 0.688 4.861 4.170 0.005 0.000 0.310 135 I C -0.924 175.091 176.117 -0.171 0.000 1.063 135 I CA -0.710 60.426 61.300 -0.274 0.000 1.033 135 I CB 2.186 39.949 38.000 -0.396 0.000 1.230 135 I HN 0.636 nan 8.210 nan 0.000 0.447 136 N N 0.067 118.694 118.700 -0.121 0.000 2.761 136 N HA 0.340 5.083 4.740 0.005 0.000 0.283 136 N C 0.390 175.868 175.510 -0.054 0.000 1.377 136 N CA -0.184 52.829 53.050 -0.061 0.000 0.791 136 N CB 0.727 39.199 38.487 -0.026 0.000 1.540 136 N HN 0.722 nan 8.380 nan 0.000 0.539 137 T N -3.370 111.162 114.554 -0.038 0.000 3.072 137 T HA 0.009 4.363 4.350 0.005 0.000 0.266 137 T C 0.452 175.146 174.700 -0.010 0.000 1.127 137 T CA 0.784 62.864 62.100 -0.033 0.000 1.107 137 T CB -0.313 68.532 68.868 -0.038 0.000 0.910 137 T HN 0.562 nan 8.240 nan 0.000 0.513 138 E N 1.104 121.302 120.200 -0.004 0.000 2.489 138 E HA 0.249 4.602 4.350 0.005 0.000 0.193 138 E C 1.564 178.176 176.600 0.019 0.000 1.057 138 E CA 0.434 56.838 56.400 0.006 0.000 0.866 138 E CB 0.011 29.714 29.700 0.004 0.000 0.916 138 E HN 0.717 nan 8.360 nan 0.000 0.500 139 G N 1.351 110.171 108.800 0.033 0.000 2.157 139 G HA2 -0.270 3.693 3.960 0.005 0.000 0.239 139 G HA3 -0.270 3.693 3.960 0.005 0.000 0.239 139 G C 0.437 175.431 174.900 0.156 0.000 0.982 139 G CA 0.119 45.271 45.100 0.086 0.000 0.650 139 G HN 0.516 nan 8.290 nan 0.000 0.527 140 A N -0.484 122.380 122.820 0.073 0.000 2.286 140 A HA 0.869 5.192 4.320 0.005 0.000 0.286 140 A C 0.034 177.587 177.584 -0.051 0.000 1.097 140 A CA 0.126 52.186 52.037 0.038 0.000 0.821 140 A CB 1.037 20.032 19.000 -0.008 0.000 1.076 140 A HN 1.437 nan 8.150 nan 0.000 0.490 141 I N -0.070 120.434 120.570 -0.109 0.000 2.686 141 I HA 0.523 4.696 4.170 0.005 0.000 0.295 141 I C -1.087 174.939 176.117 -0.151 0.000 1.114 141 I CA -0.560 60.575 61.300 -0.275 0.000 1.038 141 I CB 1.865 39.523 38.000 -0.570 0.000 1.238 141 I HN 0.712 nan 8.210 nan 0.000 0.420 142 K N 6.986 127.297 120.400 -0.148 0.000 2.469 142 K HA 0.543 4.866 4.320 0.005 0.000 0.254 142 K C -1.577 174.987 176.600 -0.059 0.000 0.939 142 K CA -0.826 55.415 56.287 -0.077 0.000 0.812 142 K CB 2.613 35.076 32.500 -0.061 0.000 1.301 142 K HN 0.442 nan 8.250 nan 0.000 0.433 143 L N 2.045 123.281 121.223 0.021 0.000 2.331 143 L HA 0.408 4.752 4.340 0.005 0.000 0.278 143 L C 0.053 177.001 176.870 0.131 0.000 1.106 143 L CA -0.260 54.649 54.840 0.116 0.000 0.824 143 L CB 1.074 43.362 42.059 0.382 0.000 1.142 143 L HN 0.676 nan 8.230 nan 0.000 0.443 144 A N 1.783 124.647 122.820 0.073 0.000 2.337 144 A HA 0.651 4.974 4.320 0.005 0.000 0.329 144 A C -0.136 177.508 177.584 0.101 0.000 1.146 144 A CA -0.394 51.633 52.037 -0.017 0.000 0.800 144 A CB 0.884 19.792 19.000 -0.154 0.000 1.220 144 A HN 0.834 nan 8.150 nan 0.000 0.472 145 D N -0.974 119.403 120.400 -0.039 0.000 3.103 145 D HA -0.149 4.495 4.640 0.005 0.000 0.211 145 D C -0.422 175.745 176.300 -0.221 0.000 1.100 145 D CA 1.102 55.073 54.000 -0.048 0.000 0.961 145 D CB -2.044 38.756 40.800 0.000 0.000 1.093 145 D HN 0.444 nan 8.370 nan 0.000 0.427 146 F N 0.845 120.731 119.950 -0.108 0.000 2.572 146 F HA 0.373 4.904 4.527 0.006 0.000 0.370 146 F C 2.022 177.776 175.800 -0.077 0.000 1.103 146 F CA 2.156 60.084 58.000 -0.119 0.000 1.286 146 F CB 0.735 39.789 39.000 0.090 0.000 1.105 146 F HN 0.196 nan 8.300 nan 0.000 0.583 147 G N 3.790 112.649 108.800 0.098 0.000 2.245 147 G HA2 -0.328 3.636 3.960 0.005 0.000 0.264 147 G HA3 -0.328 3.636 3.960 0.005 0.000 0.264 147 G C 1.167 176.084 174.900 0.029 0.000 0.985 147 G CA 0.527 45.696 45.100 0.113 0.000 0.625 147 G HN 0.628 nan 8.290 nan 0.000 0.536 148 L N 0.117 121.331 121.223 -0.015 0.000 2.093 148 L HA 0.043 4.386 4.340 0.005 0.000 0.208 148 L C 3.340 180.238 176.870 0.046 0.000 1.085 148 L CA 1.758 56.575 54.840 -0.039 0.000 0.755 148 L CB -0.821 41.224 42.059 -0.024 0.000 0.904 148 L HN 0.444 nan 8.230 nan 0.000 0.435 149 A N 0.330 123.218 122.820 0.112 0.000 1.908 149 A HA -0.009 4.314 4.320 0.005 0.000 0.218 149 A C 1.505 179.156 177.584 0.111 0.000 1.181 149 A CA 2.271 54.406 52.037 0.163 0.000 0.627 149 A CB -0.368 18.694 19.000 0.103 0.000 0.818 149 A HN 0.480 nan 8.150 nan 0.000 0.445 165 T N 2.082 116.525 114.554 -0.184 0.000 2.870 165 T HA 0.542 4.896 4.350 0.005 0.000 0.300 165 T C 0.948 175.566 174.700 -0.137 0.000 0.989 165 T CA 0.645 62.563 62.100 -0.302 0.000 1.139 165 T CB 0.233 68.838 68.868 -0.439 0.000 0.920 165 T HN 0.615 nan 8.240 nan 0.000 0.537 166 L N 1.993 123.164 121.223 -0.085 0.000 2.640 166 L HA 0.185 4.529 4.340 0.005 0.000 0.230 166 L C 1.563 178.525 176.870 0.154 0.000 1.123 166 L CA -0.242 54.629 54.840 0.052 0.000 0.900 166 L CB -0.003 42.091 42.059 0.058 0.000 1.146 166 L HN 0.677 nan 8.230 nan 0.000 0.484 167 W N -0.011 121.181 121.300 -0.180 0.000 2.364 167 W HA -0.172 4.491 4.660 0.005 0.000 0.281 167 W C 1.501 177.743 176.519 -0.462 0.000 1.219 167 W CA 0.618 57.717 57.345 -0.410 0.000 1.220 167 W CB -0.925 28.088 29.460 -0.744 0.000 1.127 167 W HN 0.232 nan 8.180 nan 0.000 0.556 168 Y N -0.618 119.894 120.300 0.354 0.000 2.507 168 Y HA 0.278 4.830 4.550 0.005 0.000 0.254 168 Y C 1.107 177.208 175.900 0.335 0.000 1.171 168 Y CA -0.795 57.503 58.100 0.329 0.000 1.238 168 Y CB -0.393 38.184 38.460 0.196 0.000 1.148 168 Y HN -0.433 nan 8.280 nan 0.000 0.525 169 R N 1.688 122.354 120.500 0.277 0.000 2.442 169 R HA 0.402 4.745 4.340 0.005 0.000 0.291 169 R C 0.350 176.574 176.300 -0.125 0.000 1.069 169 R CA -0.091 56.059 56.100 0.084 0.000 1.022 169 R CB 0.660 30.960 30.300 -0.001 0.000 0.976 169 R HN 0.230 nan 8.270 nan 0.000 0.443 170 A N 5.952 128.562 122.820 -0.350 0.000 2.445 170 A HA 0.214 4.537 4.320 0.005 0.000 0.242 170 A C -1.165 176.014 177.584 -0.676 0.000 1.075 170 A CA -1.114 50.350 52.037 -0.955 0.000 0.777 170 A CB 0.131 18.836 19.000 -0.492 0.000 1.013 170 A HN 0.472 nan 8.150 nan 0.000 0.493 171 P HA -0.199 nan 4.420 nan 0.000 0.218 171 P C 1.046 178.409 177.300 0.104 0.000 1.149 171 P CA 1.527 64.497 63.100 -0.216 0.000 0.817 171 P CB 0.047 31.757 31.700 0.016 0.000 0.785 172 E N 0.589 120.883 120.200 0.158 0.000 2.204 172 E HA -0.140 4.213 4.350 0.005 0.000 0.195 172 E C 2.111 178.788 176.600 0.129 0.000 0.990 172 E CA 0.955 57.546 56.400 0.318 0.000 0.821 172 E CB -1.130 28.798 29.700 0.379 0.000 0.750 172 E HN 0.303 nan 8.360 nan 0.000 0.477 173 I N 1.013 121.565 120.570 -0.030 0.000 2.233 173 I HA -0.218 3.955 4.170 0.005 0.000 0.243 173 I C 2.639 178.745 176.117 -0.017 0.000 1.093 173 I CA 0.773 62.035 61.300 -0.065 0.000 1.380 173 I CB -0.235 37.617 38.000 -0.247 0.000 1.067 173 I HN 0.023 nan 8.210 nan 0.000 0.413 174 L N 0.263 121.458 121.223 -0.045 0.000 2.191 174 L HA -0.185 4.158 4.340 0.005 0.000 0.212 174 L C 2.060 178.944 176.870 0.024 0.000 1.103 174 L CA 1.138 55.955 54.840 -0.038 0.000 0.769 174 L CB -0.394 41.607 42.059 -0.098 0.000 0.908 174 L HN 0.291 nan 8.230 nan 0.000 0.438 175 L N -0.420 120.854 121.223 0.085 0.000 2.611 175 L HA 0.257 4.600 4.340 0.005 0.000 0.229 175 L C 1.017 177.943 176.870 0.094 0.000 1.137 175 L CA -0.013 54.907 54.840 0.134 0.000 0.901 175 L CB -0.623 41.537 42.059 0.167 0.000 1.098 175 L HN 0.396 nan 8.230 nan 0.000 0.456 179 Y N 2.290 122.552 120.300 -0.064 0.000 2.724 179 Y HA 0.270 4.823 4.550 0.006 0.000 0.370 179 Y C -0.086 175.766 175.900 -0.079 0.000 0.978 179 Y CA -1.644 56.374 58.100 -0.136 0.000 1.443 179 Y CB -0.685 37.742 38.460 -0.055 0.000 1.386 179 Y HN 0.071 nan 8.280 nan 0.000 0.557 180 Y N -0.749 119.621 120.300 0.115 0.000 2.385 180 Y HA 0.500 5.053 4.550 0.005 0.000 0.346 180 Y C 0.683 176.637 175.900 0.089 0.000 1.270 180 Y CA -1.211 56.949 58.100 0.100 0.000 1.472 180 Y CB 0.261 38.761 38.460 0.068 0.000 1.354 180 Y HN 0.176 nan 8.280 nan 0.000 0.611 181 S N -0.993 114.910 115.700 0.338 0.000 2.801 181 S HA 0.311 4.784 4.470 0.005 0.000 0.312 181 S C 1.026 175.704 174.600 0.130 0.000 1.112 181 S CA -0.242 58.065 58.200 0.178 0.000 0.943 181 S CB 0.708 63.974 63.200 0.110 0.000 1.269 181 S HN 0.973 nan 8.310 nan 0.000 0.558 182 T N -1.652 112.873 114.554 -0.049 0.000 2.897 182 T HA -0.077 4.276 4.350 0.005 0.000 0.271 182 T C 1.909 176.531 174.700 -0.129 0.000 1.084 182 T CA 1.276 63.170 62.100 -0.343 0.000 1.123 182 T CB -1.129 67.266 68.868 -0.789 0.000 0.865 182 T HN 0.966 nan 8.240 nan 0.000 0.496 183 A N 1.810 124.642 122.820 0.020 0.000 2.076 183 A HA 0.057 4.380 4.320 0.005 0.000 0.220 183 A C 2.683 180.363 177.584 0.159 0.000 1.160 183 A CA 1.614 53.716 52.037 0.109 0.000 0.653 183 A CB -1.100 17.965 19.000 0.107 0.000 0.801 183 A HN 0.858 nan 8.150 nan 0.000 0.455 184 V N -2.132 117.855 119.914 0.120 0.000 2.490 184 V HA -0.203 3.921 4.120 0.005 0.000 0.250 184 V C 1.618 177.825 176.094 0.189 0.000 1.061 184 V CA 2.366 64.722 62.300 0.093 0.000 1.064 184 V CB -0.746 31.019 31.823 -0.096 0.000 0.670 184 V HN 0.402 nan 8.190 nan 0.000 0.461 185 D N 0.518 121.047 120.400 0.215 0.000 2.183 185 D HA -0.005 4.639 4.640 0.005 0.000 0.203 185 D C 2.228 178.680 176.300 0.255 0.000 0.969 185 D CA 1.221 55.370 54.000 0.249 0.000 0.842 185 D CB -0.044 40.997 40.800 0.402 0.000 0.957 185 D HN 0.415 nan 8.370 nan 0.000 0.484 186 I N 0.501 121.240 120.570 0.281 0.000 2.252 186 I HA -0.213 3.960 4.170 0.005 0.000 0.245 186 I C 2.389 178.640 176.117 0.224 0.000 1.102 186 I CA 0.747 62.186 61.300 0.231 0.000 1.385 186 I CB -0.981 37.151 38.000 0.219 0.000 1.064 186 I HN 0.263 nan 8.210 nan 0.000 0.414 187 W N 2.289 123.648 121.300 0.099 0.000 2.333 187 W HA -0.248 4.415 4.660 0.005 0.000 0.316 187 W C 2.620 179.222 176.519 0.138 0.000 1.215 187 W CA 2.065 59.471 57.345 0.100 0.000 1.278 187 W CB -0.457 29.048 29.460 0.075 0.000 1.154 187 W HN 0.103 nan 8.180 nan 0.000 0.486 188 S N 1.329 117.287 115.700 0.430 0.000 2.365 188 S HA -0.261 4.213 4.470 0.005 0.000 0.225 188 S C 1.725 176.428 174.600 0.172 0.000 1.039 188 S CA 1.739 60.143 58.200 0.340 0.000 1.033 188 S CB -1.026 62.315 63.200 0.235 0.000 0.887 188 S HN 0.268 nan 8.310 nan 0.000 0.447 189 L N 2.086 123.377 121.223 0.113 0.000 2.083 189 L HA 0.041 4.384 4.340 0.005 0.000 0.209 189 L C 2.242 179.171 176.870 0.099 0.000 1.083 189 L CA 1.867 56.752 54.840 0.076 0.000 0.752 189 L CB -1.318 40.782 42.059 0.069 0.000 0.899 189 L HN 0.310 nan 8.230 nan 0.000 0.433 190 G N -1.459 107.371 108.800 0.050 0.000 2.418 190 G HA2 -0.263 3.700 3.960 0.005 0.000 0.217 190 G HA3 -0.263 3.700 3.960 0.005 0.000 0.217 190 G C 1.611 176.487 174.900 -0.039 0.000 1.158 190 G CA 0.949 46.064 45.100 0.025 0.000 0.771 190 G HN 0.519 nan 8.290 nan 0.000 0.545 191 C N 0.272 119.519 119.300 -0.087 0.000 2.425 191 C HA 0.049 4.512 4.460 0.005 0.000 0.277 191 C C 2.831 177.892 174.990 0.118 0.000 1.280 191 C CA 0.460 59.456 59.018 -0.036 0.000 1.744 191 C CB -0.899 26.945 27.740 0.174 0.000 1.989 191 C HN 0.477 nan 8.230 nan 0.000 0.491 192 I N -0.144 120.538 120.570 0.187 0.000 2.286 192 I HA -0.154 4.019 4.170 0.005 0.000 0.245 192 I C 2.408 178.639 176.117 0.190 0.000 1.104 192 I CA 1.222 62.619 61.300 0.163 0.000 1.397 192 I CB -0.538 37.482 38.000 0.034 0.000 1.072 192 I HN 0.241 nan 8.210 nan 0.000 0.417 193 F N 2.399 122.355 119.950 0.011 0.000 2.069 193 F HA -0.274 4.256 4.527 0.005 0.000 0.298 193 F C 2.487 178.266 175.800 -0.035 0.000 1.113 193 F CA 1.430 59.436 58.000 0.010 0.000 1.214 193 F CB -0.972 38.015 39.000 -0.022 0.000 0.978 193 F HN 0.040 nan 8.300 nan 0.000 0.474 194 A N -0.017 122.683 122.820 -0.200 0.000 1.917 194 A HA -0.290 4.033 4.320 0.005 0.000 0.219 194 A C 2.300 179.758 177.584 -0.210 0.000 1.182 194 A CA 1.975 53.790 52.037 -0.369 0.000 0.633 194 A CB -1.183 17.567 19.000 -0.416 0.000 0.819 194 A HN 0.610 nan 8.150 nan 0.000 0.448 195 E N -0.726 119.420 120.200 -0.089 0.000 2.110 195 E HA -0.185 4.168 4.350 0.005 0.000 0.193 195 E C 2.057 178.666 176.600 0.015 0.000 0.988 195 E CA 1.340 57.724 56.400 -0.026 0.000 0.804 195 E CB -0.204 29.548 29.700 0.087 0.000 0.745 195 E HN 0.670 nan 8.360 nan 0.000 0.458 196 M N -0.054 119.593 119.600 0.078 0.000 2.159 196 M HA -0.153 4.331 4.480 0.005 0.000 0.263 196 M C 2.250 178.585 176.300 0.059 0.000 1.063 196 M CA 0.969 56.338 55.300 0.115 0.000 1.110 196 M CB 0.044 32.780 32.600 0.228 0.000 1.374 196 M HN 0.099 nan 8.290 nan 0.000 0.411 197 V N 0.047 119.961 119.914 -0.000 0.000 2.323 197 V HA -0.196 3.927 4.120 0.005 0.000 0.244 197 V C 2.550 178.599 176.094 -0.075 0.000 1.041 197 V CA 2.307 64.578 62.300 -0.048 0.000 1.025 197 V CB -0.931 30.785 31.823 -0.178 0.000 0.656 197 V HN 0.613 nan 8.190 nan 0.000 0.451 198 T N -3.063 111.423 114.554 -0.113 0.000 3.067 198 T HA 0.026 4.379 4.350 0.005 0.000 0.257 198 T C 1.104 175.751 174.700 -0.089 0.000 1.105 198 T CA 0.315 62.344 62.100 -0.117 0.000 1.104 198 T CB -0.101 68.667 68.868 -0.167 0.000 0.925 198 T HN 0.469 nan 8.240 nan 0.000 0.498 199 R N -0.020 120.440 120.500 -0.065 0.000 3.776 199 R HA -0.097 4.246 4.340 0.005 0.000 0.312 199 R C -0.218 176.047 176.300 -0.058 0.000 1.181 199 R CA 0.509 56.581 56.100 -0.047 0.000 0.836 199 R CB -1.782 28.491 30.300 -0.046 0.000 1.324 199 R HN 0.474 nan 8.270 nan 0.000 0.501 200 R N -0.402 120.045 120.500 -0.088 0.000 2.626 200 R HA 0.559 4.902 4.340 0.005 0.000 0.274 200 R C -0.811 175.390 176.300 -0.165 0.000 1.031 200 R CA -0.119 55.909 56.100 -0.120 0.000 0.898 200 R CB 1.779 31.990 30.300 -0.149 0.000 1.222 200 R HN 0.173 nan 8.270 nan 0.000 0.455 201 A N 2.763 125.461 122.820 -0.203 0.000 2.540 201 A HA 0.005 4.329 4.320 0.005 0.000 0.239 201 A C 1.011 178.347 177.584 -0.414 0.000 1.061 201 A CA -0.103 51.765 52.037 -0.282 0.000 0.758 201 A CB 0.245 18.901 19.000 -0.575 0.000 0.991 201 A HN 0.725 nan 8.150 nan 0.000 0.502 202 L N 2.082 123.032 121.223 -0.456 0.000 2.005 202 L HA 0.105 4.448 4.340 0.005 0.000 0.207 202 L C 0.176 176.556 176.870 -0.817 0.000 1.072 202 L CA 1.959 56.355 54.840 -0.740 0.000 0.744 202 L CB -0.319 41.149 42.059 -0.986 0.000 0.895 202 L HN 0.606 nan 8.230 nan 0.000 0.433 203 F N 0.907 120.644 119.950 -0.355 0.000 2.660 203 F HA 0.399 4.928 4.527 0.005 0.000 0.352 203 F C -2.191 173.263 175.800 -0.576 0.000 1.257 203 F CA -2.771 55.023 58.000 -0.344 0.000 1.200 203 F CB 0.307 39.212 39.000 -0.158 0.000 1.473 203 F HN 0.016 nan 8.300 nan 0.000 0.561 204 P HA 0.180 nan 4.420 nan 0.000 0.231 204 P C 0.550 177.467 177.300 -0.640 0.000 1.811 204 P CA 0.235 62.386 63.100 -1.582 0.000 1.051 204 P CB 0.543 31.365 31.700 -1.464 0.000 1.951 205 G N 2.222 110.890 108.800 -0.219 0.000 2.503 205 G HA2 0.234 4.197 3.960 0.005 0.000 0.257 205 G HA3 0.234 4.197 3.960 0.005 0.000 0.257 205 G C 0.413 175.429 174.900 0.194 0.000 1.214 205 G CA -0.429 44.679 45.100 0.013 0.000 0.839 205 G HN 0.342 nan 8.290 nan 0.000 0.559 206 D N -1.773 118.682 120.400 0.093 0.000 2.479 206 D HA 0.147 4.790 4.640 0.005 0.000 0.218 206 D C 0.578 176.899 176.300 0.034 0.000 1.177 206 D CA 0.185 54.248 54.000 0.105 0.000 0.830 206 D CB 0.176 41.030 40.800 0.090 0.000 1.014 206 D HN 0.475 nan 8.370 nan 0.000 0.503 207 S N -1.587 114.111 115.700 -0.003 0.000 2.587 207 S HA 0.266 4.739 4.470 0.005 0.000 0.269 207 S C 0.526 175.076 174.600 -0.084 0.000 1.154 207 S CA -0.787 57.388 58.200 -0.043 0.000 0.824 207 S CB 1.663 64.828 63.200 -0.057 0.000 1.118 207 S HN -0.132 nan 8.310 nan 0.000 0.462 208 E N 0.007 120.148 120.200 -0.099 0.000 2.085 208 E HA -0.140 4.214 4.350 0.005 0.000 0.194 208 E C 1.540 177.993 176.600 -0.245 0.000 0.994 208 E CA 1.453 57.772 56.400 -0.135 0.000 0.801 208 E CB -0.261 29.375 29.700 -0.106 0.000 0.743 208 E HN 0.565 nan 8.360 nan 0.000 0.453 209 I N 1.742 122.133 120.570 -0.298 0.000 2.315 209 I HA -0.211 3.962 4.170 0.005 0.000 0.248 209 I C 1.903 177.641 176.117 -0.632 0.000 1.117 209 I CA 1.441 62.402 61.300 -0.565 0.000 1.404 209 I CB -0.175 37.505 38.000 -0.534 0.000 1.071 209 I HN -0.027 nan 8.210 nan 0.000 0.419 210 D N -0.791 119.412 120.400 -0.329 0.000 2.144 210 D HA -0.251 4.392 4.640 0.005 0.000 0.200 210 D C 2.134 178.311 176.300 -0.204 0.000 0.978 210 D CA 1.029 54.908 54.000 -0.201 0.000 0.833 210 D CB -0.007 40.735 40.800 -0.095 0.000 0.961 210 D HN 0.286 nan 8.370 nan 0.000 0.470 211 Q N 0.088 119.768 119.800 -0.201 0.000 2.020 211 Q HA -0.080 4.264 4.340 0.005 0.000 0.202 211 Q C 2.216 178.027 176.000 -0.316 0.000 0.982 211 Q CA 1.356 57.052 55.803 -0.178 0.000 0.838 211 Q CB -0.539 28.134 28.738 -0.108 0.000 0.899 211 Q HN 0.400 nan 8.270 nan 0.000 0.423 212 L N -0.647 120.310 121.223 -0.444 0.000 1.989 212 L HA -0.193 4.150 4.340 0.005 0.000 0.211 212 L C 2.187 178.559 176.870 -0.831 0.000 1.071 212 L CA 1.230 55.640 54.840 -0.716 0.000 0.749 212 L CB -0.493 41.054 42.059 -0.853 0.000 0.890 212 L HN 0.291 nan 8.230 nan 0.000 0.431 213 F N 0.123 119.632 119.950 -0.735 0.000 2.216 213 F HA -0.154 4.377 4.527 0.006 0.000 0.300 213 F C 2.689 178.145 175.800 -0.573 0.000 1.085 213 F CA 0.993 58.632 58.000 -0.602 0.000 1.326 213 F CB -0.984 37.833 39.000 -0.305 0.000 1.027 213 F HN 0.039 nan 8.300 nan 0.000 0.497 214 R N 0.094 120.444 120.500 -0.250 0.000 2.081 214 R HA -0.125 4.218 4.340 0.005 0.000 0.235 214 R C 2.285 178.427 176.300 -0.263 0.000 1.131 214 R CA 1.385 57.356 56.100 -0.215 0.000 0.960 214 R CB -0.482 29.752 30.300 -0.111 0.000 0.856 214 R HN 0.254 nan 8.270 nan 0.000 0.436 215 I N 0.004 120.281 120.570 -0.489 0.000 2.179 215 I HA -0.274 3.899 4.170 0.005 0.000 0.242 215 I C 1.802 177.949 176.117 0.049 0.000 1.088 215 I CA 1.101 62.009 61.300 -0.654 0.000 1.357 215 I CB -0.255 37.456 38.000 -0.481 0.000 1.051 215 I HN 0.053 nan 8.210 nan 0.000 0.409 216 F N 1.199 121.135 119.950 -0.023 0.000 2.171 216 F HA -0.181 4.350 4.527 0.006 0.000 0.300 216 F C 2.608 178.414 175.800 0.011 0.000 1.090 216 F CA 1.253 59.337 58.000 0.140 0.000 1.293 216 F CB -1.227 37.920 39.000 0.246 0.000 1.013 216 F HN -0.022 nan 8.300 nan 0.000 0.486 217 R N -0.485 119.914 120.500 -0.168 0.000 2.193 217 R HA -0.071 4.272 4.340 0.005 0.000 0.229 217 R C 2.062 178.313 176.300 -0.081 0.000 1.110 217 R CA 1.557 57.409 56.100 -0.414 0.000 0.988 217 R CB -0.827 29.066 30.300 -0.680 0.000 0.871 217 R HN 0.177 nan 8.270 nan 0.000 0.458 218 T N -0.657 113.926 114.554 0.048 0.000 3.004 218 T HA 0.181 4.535 4.350 0.005 0.000 0.243 218 T C 1.296 176.088 174.700 0.153 0.000 1.020 218 T CA 0.455 62.619 62.100 0.106 0.000 1.145 218 T CB 0.218 69.231 68.868 0.242 0.000 0.876 218 T HN 0.059 nan 8.240 nan 0.000 0.449 219 L N 0.746 122.108 121.223 0.232 0.000 2.607 219 L HA 0.392 4.735 4.340 0.005 0.000 0.228 219 L C 1.102 178.210 176.870 0.398 0.000 1.123 219 L CA -0.237 54.770 54.840 0.277 0.000 0.890 219 L CB -0.377 41.778 42.059 0.161 0.000 1.103 219 L HN 0.432 nan 8.230 nan 0.000 0.468 220 G N 0.218 109.239 108.800 0.369 0.000 2.719 220 G HA2 -0.193 3.770 3.960 0.005 0.000 0.686 220 G HA3 -0.193 3.770 3.960 0.005 0.000 0.686 220 G C -0.279 174.777 174.900 0.260 0.000 1.201 220 G CA -0.877 44.417 45.100 0.324 0.000 0.768 220 G HN -0.065 nan 8.290 nan 0.000 0.629 221 T N 4.895 119.497 114.554 0.079 0.000 2.799 221 T HA 0.475 4.828 4.350 0.005 0.000 0.296 221 T C -1.239 173.227 174.700 -0.390 0.000 0.947 221 T CA 0.171 62.044 62.100 -0.378 0.000 1.141 221 T CB 1.050 69.767 68.868 -0.253 0.000 0.891 221 T HN 0.642 nan 8.240 nan 0.000 0.533 222 P HA 0.258 nan 4.420 nan 0.000 0.272 222 P C -0.875 176.289 177.300 -0.227 0.000 1.223 222 P CA -0.305 62.483 63.100 -0.521 0.000 0.784 222 P CB 0.727 31.962 31.700 -0.775 0.000 0.923 223 D N -0.531 119.804 120.400 -0.109 0.000 2.732 223 D HA 0.164 4.807 4.640 0.005 0.000 0.292 223 D C 0.714 176.973 176.300 -0.067 0.000 1.135 223 D CA -0.601 53.344 54.000 -0.092 0.000 1.071 223 D CB 0.182 40.954 40.800 -0.047 0.000 1.457 223 D HN 0.108 nan 8.370 nan 0.000 0.547 224 E N -0.442 119.704 120.200 -0.089 0.000 2.268 224 E HA -0.036 4.317 4.350 0.005 0.000 0.195 224 E C 1.934 178.538 176.600 0.006 0.000 0.995 224 E CA 0.504 56.865 56.400 -0.065 0.000 0.836 224 E CB -0.041 29.608 29.700 -0.085 0.000 0.763 224 E HN 0.349 nan 8.360 nan 0.000 0.491 225 V N 1.128 121.052 119.914 0.016 0.000 2.270 225 V HA -0.193 3.931 4.120 0.005 0.000 0.245 225 V C 2.565 178.703 176.094 0.072 0.000 1.043 225 V CA 1.827 64.149 62.300 0.037 0.000 1.014 225 V CB -0.546 31.296 31.823 0.033 0.000 0.645 225 V HN 0.245 nan 8.190 nan 0.000 0.447 226 V N -4.632 115.345 119.914 0.104 0.000 3.235 226 V HA 0.082 4.205 4.120 0.005 0.000 0.259 226 V C 0.713 176.948 176.094 0.236 0.000 1.133 226 V CA 0.400 62.791 62.300 0.151 0.000 1.128 226 V CB 0.068 32.010 31.823 0.198 0.000 0.757 226 V HN 0.599 nan 8.190 nan 0.000 0.469 227 W N 2.344 123.639 121.300 -0.008 0.000 2.330 227 W HA 0.597 5.260 4.660 0.005 0.000 0.286 227 W C -3.367 173.128 176.519 -0.039 0.000 1.019 227 W CA -3.315 54.028 57.345 -0.004 0.000 1.485 227 W CB 0.804 30.252 29.460 -0.019 0.000 1.457 227 W HN 0.104 nan 8.180 nan 0.000 0.359 228 P HA 0.223 nan 4.420 nan 0.000 0.261 228 P C 0.893 178.212 177.300 0.031 0.000 1.183 228 P CA 2.446 65.604 63.100 0.098 0.000 0.761 228 P CB 0.752 32.512 31.700 0.099 0.000 0.785 229 G N 1.980 110.706 108.800 -0.123 0.000 2.213 229 G HA2 -0.313 3.650 3.960 0.005 0.000 0.236 229 G HA3 -0.313 3.650 3.960 0.005 0.000 0.236 229 G C 1.045 175.683 174.900 -0.437 0.000 0.991 229 G CA 0.135 45.118 45.100 -0.194 0.000 0.629 229 G HN 0.497 nan 8.290 nan 0.000 0.517 230 V N 1.962 121.450 119.914 -0.710 0.000 2.324 230 V HA -0.155 3.968 4.120 0.005 0.000 0.250 230 V C 3.025 178.593 176.094 -0.878 0.000 1.060 230 V CA 4.014 65.685 62.300 -1.049 0.000 1.042 230 V CB -0.543 30.601 31.823 -1.131 0.000 0.650 230 V HN 1.165 nan 8.190 nan 0.000 0.450 231 T N -3.604 110.426 114.554 -0.872 0.000 3.163 231 T HA -0.013 4.341 4.350 0.005 0.000 0.260 231 T C 1.469 175.856 174.700 -0.521 0.000 1.156 231 T CA 1.230 62.638 62.100 -1.153 0.000 1.072 231 T CB -0.102 68.305 68.868 -0.768 0.000 0.937 231 T HN 0.429 nan 8.240 nan 0.000 0.528 232 S N 0.737 116.225 115.700 -0.353 0.000 2.554 232 S HA 0.412 4.885 4.470 0.005 0.000 0.226 232 S C 0.598 175.130 174.600 -0.114 0.000 0.980 232 S CA -0.485 57.613 58.200 -0.170 0.000 0.939 232 S CB -0.127 62.993 63.200 -0.132 0.000 0.832 232 S HN 0.464 nan 8.310 nan 0.000 0.486 233 M N 1.868 121.372 119.600 -0.160 0.000 2.240 233 M HA 0.191 4.674 4.480 0.005 0.000 0.333 233 M C -1.650 174.662 176.300 0.020 0.000 1.110 233 M CA -1.861 53.401 55.300 -0.062 0.000 1.173 233 M CB -0.471 32.086 32.600 -0.072 0.000 1.458 233 M HN -0.171 nan 8.290 nan 0.000 0.458 234 P HA -0.200 nan 4.420 nan 0.000 0.218 234 P C 0.246 177.566 177.300 0.033 0.000 1.154 234 P CA 1.618 64.731 63.100 0.022 0.000 0.872 234 P CB 0.151 31.859 31.700 0.014 0.000 0.790 235 D N -3.632 116.808 120.400 0.066 0.000 2.402 235 D HA 0.051 4.694 4.640 0.005 0.000 0.216 235 D C 0.143 176.506 176.300 0.105 0.000 1.128 235 D CA -0.299 53.745 54.000 0.074 0.000 0.833 235 D CB -0.423 40.429 40.800 0.087 0.000 0.971 235 D HN 0.221 nan 8.370 nan 0.000 0.503 236 Y N 2.176 122.460 120.300 -0.026 0.000 2.346 236 Y HA 0.181 4.734 4.550 0.006 0.000 0.330 236 Y C -0.053 175.586 175.900 -0.435 0.000 1.178 236 Y CA -0.024 58.005 58.100 -0.119 0.000 1.331 236 Y CB 0.548 38.950 38.460 -0.097 0.000 1.253 236 Y HN -0.371 nan 8.280 nan 0.000 0.529 237 K N 7.153 126.437 120.400 -1.861 0.000 2.397 237 K HA 0.276 4.599 4.320 0.005 0.000 0.253 237 K C -2.421 173.350 176.600 -1.382 0.000 0.932 237 K CA -1.980 53.539 56.287 -1.281 0.000 0.795 237 K CB 1.665 33.586 32.500 -0.964 0.000 1.159 237 K HN 0.375 nan 8.250 nan 0.000 0.424 238 P HA -0.150 nan 4.420 nan 0.000 0.221 238 P C 0.974 178.128 177.300 -0.243 0.000 1.145 238 P CA 1.181 64.142 63.100 -0.232 0.000 0.795 238 P CB 0.276 31.934 31.700 -0.071 0.000 0.775 239 S N -2.511 113.015 115.700 -0.290 0.000 2.607 239 S HA 0.006 4.479 4.470 0.005 0.000 0.224 239 S C 0.596 175.178 174.600 -0.030 0.000 0.969 239 S CA -0.185 57.929 58.200 -0.142 0.000 0.927 239 S CB -1.139 62.001 63.200 -0.101 0.000 0.772 239 S HN -0.151 nan 8.310 nan 0.000 0.533 240 F N 3.501 123.370 119.950 -0.135 0.000 2.602 240 F HA 0.362 4.893 4.527 0.005 0.000 0.367 240 F C -1.979 173.661 175.800 -0.266 0.000 1.126 240 F CA -2.606 55.355 58.000 -0.065 0.000 1.321 240 F CB -0.612 38.399 39.000 0.018 0.000 1.094 240 F HN 0.052 nan 8.300 nan 0.000 0.594 241 P HA 0.052 nan 4.420 nan 0.000 0.271 241 P C -0.783 176.065 177.300 -0.753 0.000 1.218 241 P CA -0.174 62.443 63.100 -0.806 0.000 0.780 241 P CB 0.504 31.223 31.700 -1.636 0.000 0.901 242 K N 2.766 122.804 120.400 -0.603 0.000 2.299 242 K HA 0.253 4.576 4.320 0.005 0.000 0.268 242 K C -0.542 175.851 176.600 -0.344 0.000 1.075 242 K CA -0.060 56.022 56.287 -0.341 0.000 0.936 242 K CB 0.742 33.134 32.500 -0.181 0.000 1.228 242 K HN 0.524 nan 8.250 nan 0.000 0.454 243 W N 0.933 122.212 121.300 -0.035 0.000 2.512 243 W HA 0.439 5.102 4.660 0.006 0.000 0.335 243 W C 0.403 176.937 176.519 0.024 0.000 1.088 243 W CA -0.982 56.363 57.345 0.001 0.000 1.236 243 W CB 1.511 30.989 29.460 0.030 0.000 1.307 243 W HN 0.449 nan 8.180 nan 0.000 0.567 244 A N 2.846 125.826 122.820 0.268 0.000 2.304 244 A HA 0.504 4.827 4.320 0.005 0.000 0.271 244 A C 0.131 177.834 177.584 0.199 0.000 1.091 244 A CA -0.579 51.568 52.037 0.183 0.000 0.812 244 A CB 0.502 19.579 19.000 0.129 0.000 1.056 244 A HN 0.688 nan 8.150 nan 0.000 0.489 245 R N 0.623 121.230 120.500 0.178 0.000 2.539 245 R HA 0.279 4.622 4.340 0.005 0.000 0.275 245 R C -0.313 176.072 176.300 0.142 0.000 1.077 245 R CA -0.038 56.173 56.100 0.185 0.000 1.097 245 R CB 0.385 30.808 30.300 0.204 0.000 1.018 245 R HN 0.847 nan 8.270 nan 0.000 0.483 246 Q N 1.570 121.444 119.800 0.123 0.000 2.205 246 Q HA 0.189 4.532 4.340 0.005 0.000 0.249 246 Q C -0.916 175.151 176.000 0.112 0.000 0.948 246 Q CA -0.875 54.975 55.803 0.079 0.000 0.895 246 Q CB 1.524 30.273 28.738 0.017 0.000 1.249 246 Q HN 0.590 nan 8.270 nan 0.000 0.458 247 D N 0.935 121.390 120.400 0.091 0.000 2.304 247 D HA 0.027 4.671 4.640 0.005 0.000 0.250 247 D C 0.391 176.779 176.300 0.145 0.000 1.107 247 D CA 0.008 54.093 54.000 0.141 0.000 0.885 247 D CB 0.679 41.530 40.800 0.086 0.000 1.192 247 D HN 0.426 nan 8.370 nan 0.000 0.436 248 F N 1.265 121.182 119.950 -0.055 0.000 2.269 248 F HA -0.199 4.332 4.527 0.006 0.000 0.301 248 F C 2.720 178.458 175.800 -0.103 0.000 1.082 248 F CA 0.871 58.813 58.000 -0.097 0.000 1.360 248 F CB -0.577 38.352 39.000 -0.119 0.000 1.041 248 F HN 0.316 nan 8.300 nan 0.000 0.512 249 S N -0.478 115.279 115.700 0.094 0.000 2.419 249 S HA -0.243 4.230 4.470 0.005 0.000 0.233 249 S C 2.040 176.623 174.600 -0.029 0.000 1.016 249 S CA 1.272 59.483 58.200 0.020 0.000 0.974 249 S CB -0.531 62.681 63.200 0.021 0.000 0.786 249 S HN 0.503 nan 8.310 nan 0.000 0.492 250 K N 0.740 121.118 120.400 -0.038 0.000 2.243 250 K HA 0.112 4.435 4.320 0.005 0.000 0.201 250 K C 1.746 178.267 176.600 -0.131 0.000 1.051 250 K CA 0.845 57.090 56.287 -0.070 0.000 0.970 250 K CB -0.020 32.449 32.500 -0.052 0.000 0.755 250 K HN 0.343 nan 8.250 nan 0.000 0.465 251 V N 0.957 120.754 119.914 -0.195 0.000 2.407 251 V HA -0.105 4.018 4.120 0.005 0.000 0.245 251 V C 1.492 177.399 176.094 -0.312 0.000 1.041 251 V CA 1.344 63.456 62.300 -0.313 0.000 1.040 251 V CB 0.615 32.123 31.823 -0.527 0.000 0.671 251 V HN 0.330 nan 8.190 nan 0.000 0.455 252 V N -2.218 117.535 119.914 -0.267 0.000 2.778 252 V HA 0.442 4.565 4.120 0.005 0.000 0.356 252 V C -2.601 173.392 176.094 -0.169 0.000 1.283 252 V CA -1.888 60.261 62.300 -0.252 0.000 1.247 252 V CB 0.010 31.633 31.823 -0.334 0.000 1.408 252 V HN 0.306 nan 8.190 nan 0.000 0.620 253 P HA 0.283 nan 4.420 nan 0.000 0.268 253 P C -2.347 174.901 177.300 -0.087 0.000 1.205 253 P CA -0.692 62.356 63.100 -0.087 0.000 0.771 253 P CB 0.690 32.347 31.700 -0.072 0.000 0.858 254 P HA 0.199 nan 4.420 nan 0.000 0.263 254 P C -0.177 177.105 177.300 -0.030 0.000 1.821 254 P CA -0.628 62.447 63.100 -0.040 0.000 1.186 254 P CB 0.144 31.829 31.700 -0.025 0.000 1.623 255 L N 2.444 123.633 121.223 -0.058 0.000 2.540 255 L HA 0.066 4.409 4.340 0.005 0.000 0.276 255 L C 0.420 177.283 176.870 -0.012 0.000 1.212 255 L CA 0.300 55.112 54.840 -0.046 0.000 0.893 255 L CB -0.266 41.698 42.059 -0.158 0.000 1.138 255 L HN 0.086 nan 8.230 nan 0.000 0.491 256 D N 1.983 122.412 120.400 0.047 0.000 2.363 256 D HA 0.011 4.654 4.640 0.005 0.000 0.240 256 D C 0.796 177.117 176.300 0.035 0.000 1.236 256 D CA -0.158 53.876 54.000 0.056 0.000 0.927 256 D CB 0.430 41.291 40.800 0.102 0.000 1.150 256 D HN 0.620 nan 8.370 nan 0.000 0.458 257 E N -0.446 119.776 120.200 0.037 0.000 2.153 257 E HA -0.203 4.150 4.350 0.005 0.000 0.194 257 E C 1.088 177.710 176.600 0.037 0.000 0.988 257 E CA 1.424 57.836 56.400 0.021 0.000 0.811 257 E CB -0.221 29.492 29.700 0.022 0.000 0.746 257 E HN 0.468 nan 8.360 nan 0.000 0.466 258 D N -0.834 119.630 120.400 0.108 0.000 2.097 258 D HA -0.105 4.538 4.640 0.005 0.000 0.195 258 D C 1.856 178.151 176.300 -0.009 0.000 0.989 258 D CA 1.505 55.630 54.000 0.208 0.000 0.827 258 D CB -0.650 40.361 40.800 0.351 0.000 0.966 258 D HN 0.377 nan 8.370 nan 0.000 0.456 259 G N 0.906 109.593 108.800 -0.187 0.000 2.418 259 G HA2 -0.273 3.690 3.960 0.005 0.000 0.217 259 G HA3 -0.273 3.690 3.960 0.005 0.000 0.217 259 G C 1.736 176.406 174.900 -0.383 0.000 1.158 259 G CA 0.404 45.056 45.100 -0.747 0.000 0.771 259 G HN 0.224 nan 8.290 nan 0.000 0.545 260 R N 0.289 120.665 120.500 -0.207 0.000 2.075 260 R HA -0.038 4.305 4.340 0.005 0.000 0.232 260 R C 2.936 179.097 176.300 -0.231 0.000 1.126 260 R CA 1.369 57.387 56.100 -0.135 0.000 0.963 260 R CB -0.505 29.766 30.300 -0.049 0.000 0.858 260 R HN 0.439 nan 8.270 nan 0.000 0.435 261 S N 1.152 116.748 115.700 -0.173 0.000 2.368 261 S HA -0.132 4.341 4.470 0.005 0.000 0.225 261 S C 1.962 176.447 174.600 -0.192 0.000 1.030 261 S CA 1.001 59.119 58.200 -0.136 0.000 0.999 261 S CB -0.141 63.095 63.200 0.059 0.000 0.844 261 S HN 0.233 nan 8.310 nan 0.000 0.459 262 L N 1.363 122.349 121.223 -0.395 0.000 2.017 262 L HA 0.106 4.449 4.340 0.005 0.000 0.208 262 L C 2.213 178.935 176.870 -0.247 0.000 1.073 262 L CA 1.825 56.321 54.840 -0.573 0.000 0.745 262 L CB -1.100 40.408 42.059 -0.920 0.000 0.894 262 L HN 0.472 nan 8.230 nan 0.000 0.432 263 L N -0.979 120.158 121.223 -0.143 0.000 2.079 263 L HA -0.188 4.155 4.340 0.005 0.000 0.210 263 L C 2.667 179.492 176.870 -0.075 0.000 1.081 263 L CA 2.134 56.964 54.840 -0.017 0.000 0.752 263 L CB -1.000 41.034 42.059 -0.042 0.000 0.896 263 L HN 0.459 nan 8.230 nan 0.000 0.433 264 S N -1.194 114.312 115.700 -0.324 0.000 2.382 264 S HA -0.220 4.253 4.470 0.005 0.000 0.228 264 S C 1.887 176.130 174.600 -0.596 0.000 1.027 264 S CA 1.473 59.318 58.200 -0.591 0.000 0.991 264 S CB -0.220 62.427 63.200 -0.921 0.000 0.823 264 S HN 0.711 nan 8.310 nan 0.000 0.469 265 Q N -0.385 119.143 119.800 -0.453 0.000 2.378 265 Q HA 0.138 4.481 4.340 0.005 0.000 0.205 265 Q C 1.895 177.772 176.000 -0.205 0.000 0.954 265 Q CA 0.811 56.357 55.803 -0.429 0.000 0.901 265 Q CB -0.092 28.589 28.738 -0.095 0.000 0.981 265 Q HN 0.601 nan 8.270 nan 0.000 0.483 266 M N -0.276 119.236 119.600 -0.146 0.000 2.514 266 M HA 0.035 4.518 4.480 0.005 0.000 0.258 266 M C 1.044 177.297 176.300 -0.078 0.000 1.119 266 M CA 0.799 56.072 55.300 -0.044 0.000 1.111 266 M CB 0.517 33.109 32.600 -0.014 0.000 1.390 266 M HN 0.107 nan 8.290 nan 0.000 0.475 267 L N -0.754 120.359 121.223 -0.182 0.000 2.965 267 L HA 0.207 4.550 4.340 0.005 0.000 0.254 267 L C -0.020 176.863 176.870 0.023 0.000 1.220 267 L CA -0.472 54.202 54.840 -0.276 0.000 1.023 267 L CB -0.407 41.413 42.059 -0.398 0.000 1.355 267 L HN 0.141 nan 8.230 nan 0.000 0.545 268 H N -0.591 118.527 119.070 0.079 0.000 2.928 268 H HA -0.024 4.535 4.556 0.005 0.000 0.338 268 H C 0.578 175.942 175.328 0.060 0.000 1.047 268 H CA 0.460 56.541 56.048 0.056 0.000 1.435 268 H CB 0.811 30.593 29.762 0.034 0.000 1.428 268 H HN 0.033 nan 8.280 nan 0.000 0.590 269 Y N 0.666 121.051 120.300 0.141 0.000 2.114 269 Y HA -0.190 4.363 4.550 0.005 0.000 0.284 269 Y C 1.425 176.719 175.900 -1.010 0.000 1.143 269 Y CA 1.524 59.457 58.100 -0.279 0.000 1.135 269 Y CB -0.055 38.360 38.460 -0.076 0.000 0.980 269 Y HN 0.573 nan 8.280 nan 0.000 0.499 270 D N 0.924 120.938 120.400 -0.643 0.000 2.363 270 D HA 0.004 4.647 4.640 0.005 0.000 0.263 270 D C -1.915 174.174 176.300 -0.352 0.000 1.258 270 D CA -1.727 51.780 54.000 -0.821 0.000 0.907 270 D CB 1.118 41.739 40.800 -0.298 0.000 1.107 270 D HN 0.054 nan 8.370 nan 0.000 0.495 271 P HA -0.124 nan 4.420 nan 0.000 0.218 271 P C 0.463 177.775 177.300 0.021 0.000 1.146 271 P CA 1.141 64.212 63.100 -0.048 0.000 0.813 271 P CB 0.221 31.947 31.700 0.043 0.000 0.778 272 N N -1.099 117.613 118.700 0.018 0.000 2.457 272 N HA -0.063 4.680 4.740 0.005 0.000 0.180 272 N C 1.479 177.008 175.510 0.032 0.000 1.050 272 N CA 0.647 53.724 53.050 0.044 0.000 0.906 272 N CB -0.125 38.397 38.487 0.059 0.000 0.968 272 N HN 0.027 nan 8.380 nan 0.000 0.445 273 K N 0.511 120.912 120.400 0.002 0.000 2.284 273 K HA 0.106 4.430 4.320 0.005 0.000 0.198 273 K C 0.498 177.170 176.600 0.119 0.000 1.048 273 K CA 0.042 56.323 56.287 -0.011 0.000 0.987 273 K CB 0.079 32.472 32.500 -0.178 0.000 0.800 273 K HN 0.120 nan 8.250 nan 0.000 0.486 274 R N 1.645 122.237 120.500 0.154 0.000 2.583 274 R HA 0.012 4.355 4.340 0.005 0.000 0.274 274 R C 0.244 176.650 176.300 0.177 0.000 0.998 274 R CA 0.017 56.249 56.100 0.220 0.000 1.081 274 R CB 0.054 30.463 30.300 0.182 0.000 0.940 274 R HN 0.085 nan 8.270 nan 0.000 0.413 275 I N 3.245 123.918 120.570 0.172 0.000 2.752 275 I HA -0.086 4.087 4.170 0.005 0.000 0.287 275 I C 0.364 176.566 176.117 0.143 0.000 1.188 275 I CA 0.508 61.896 61.300 0.148 0.000 1.427 275 I CB 0.734 38.813 38.000 0.132 0.000 1.365 275 I HN 0.811 nan 8.210 nan 0.000 0.585 276 S N 5.720 121.501 115.700 0.136 0.000 2.632 276 S HA 0.440 4.913 4.470 0.005 0.000 0.267 276 S C 1.010 175.698 174.600 0.147 0.000 1.276 276 S CA -0.218 58.070 58.200 0.146 0.000 0.998 276 S CB 1.633 64.908 63.200 0.125 0.000 0.953 276 S HN 0.808 nan 8.310 nan 0.000 0.547 277 A N 1.367 124.286 122.820 0.166 0.000 1.877 277 A HA -0.102 4.222 4.320 0.005 0.000 0.216 277 A C 2.155 179.772 177.584 0.054 0.000 1.186 277 A CA 1.831 53.926 52.037 0.096 0.000 0.620 277 A CB -1.021 18.011 19.000 0.053 0.000 0.822 277 A HN 0.961 nan 8.150 nan 0.000 0.443 278 K N -0.335 120.103 120.400 0.063 0.000 2.032 278 K HA -0.132 4.191 4.320 0.005 0.000 0.209 278 K C 2.115 178.761 176.600 0.076 0.000 1.048 278 K CA 1.398 57.713 56.287 0.046 0.000 0.927 278 K CB -0.339 32.192 32.500 0.052 0.000 0.712 278 K HN 0.370 nan 8.250 nan 0.000 0.441 279 A N 0.846 123.728 122.820 0.103 0.000 1.930 279 A HA -0.030 4.294 4.320 0.005 0.000 0.217 279 A C 2.294 179.989 177.584 0.184 0.000 1.175 279 A CA 1.620 53.735 52.037 0.130 0.000 0.627 279 A CB -0.691 18.385 19.000 0.126 0.000 0.815 279 A HN 0.484 nan 8.150 nan 0.000 0.443 280 A N -0.139 122.794 122.820 0.187 0.000 1.972 280 A HA -0.053 4.270 4.320 0.005 0.000 0.219 280 A C 2.081 179.895 177.584 0.384 0.000 1.169 280 A CA 1.424 53.624 52.037 0.272 0.000 0.635 280 A CB -0.601 18.522 19.000 0.205 0.000 0.810 280 A HN 0.480 nan 8.150 nan 0.000 0.446 281 L N -1.082 120.254 121.223 0.188 0.000 2.191 281 L HA -0.179 4.164 4.340 0.005 0.000 0.212 281 L C 2.712 179.787 176.870 0.342 0.000 1.103 281 L CA 0.955 55.862 54.840 0.112 0.000 0.769 281 L CB -0.300 41.704 42.059 -0.091 0.000 0.908 281 L HN 0.444 nan 8.230 nan 0.000 0.438 282 A N -2.394 120.604 122.820 0.298 0.000 2.251 282 A HA -0.043 4.280 4.320 0.005 0.000 0.209 282 A C 0.958 178.719 177.584 0.296 0.000 1.187 282 A CA -0.147 52.048 52.037 0.262 0.000 0.823 282 A CB -0.548 18.549 19.000 0.160 0.000 0.846 282 A HN 0.303 nan 8.150 nan 0.000 0.486 283 H N 0.715 119.977 119.070 0.320 0.000 2.897 283 H HA 0.068 4.628 4.556 0.006 0.000 0.347 283 H C -1.722 173.727 175.328 0.201 0.000 1.068 283 H CA -0.977 55.212 56.048 0.234 0.000 1.426 283 H CB 1.073 30.967 29.762 0.219 0.000 1.410 283 H HN 0.005 nan 8.280 nan 0.000 0.597 284 P HA -0.183 nan 4.420 nan 0.000 0.218 284 P C 1.389 178.789 177.300 0.167 0.000 1.146 284 P CA 0.888 63.999 63.100 0.019 0.000 0.813 284 P CB -0.194 31.440 31.700 -0.110 0.000 0.778 285 F N -0.536 119.513 119.950 0.165 0.000 2.192 285 F HA -0.162 4.368 4.527 0.005 0.000 0.301 285 F C 1.354 176.949 175.800 -0.342 0.000 1.079 285 F CA 1.384 59.281 58.000 -0.173 0.000 1.303 285 F CB -0.627 38.084 39.000 -0.482 0.000 1.024 285 F HN -0.165 nan 8.300 nan 0.000 0.494 286 F N -0.178 119.821 119.950 0.083 0.000 2.732 286 F HA 0.126 4.656 4.527 0.005 0.000 0.303 286 F C 2.212 177.900 175.800 -0.186 0.000 1.110 286 F CA -0.005 57.903 58.000 -0.154 0.000 1.355 286 F CB -1.006 37.982 39.000 -0.019 0.000 1.081 286 F HN 0.058 nan 8.300 nan 0.000 0.565 287 Q N 1.399 121.205 119.800 0.009 0.000 2.181 287 Q HA -0.199 4.144 4.340 0.005 0.000 0.205 287 Q C 0.664 176.620 176.000 -0.072 0.000 0.980 287 Q CA 1.958 57.753 55.803 -0.013 0.000 0.862 287 Q CB -0.126 28.607 28.738 -0.008 0.000 0.905 287 Q HN 0.497 nan 8.270 nan 0.000 0.429 288 D N -0.442 119.884 120.400 -0.123 0.000 2.501 288 D HA 0.048 4.691 4.640 0.005 0.000 0.226 288 D C 0.302 176.496 176.300 -0.177 0.000 1.198 288 D CA -0.371 53.549 54.000 -0.134 0.000 0.830 288 D CB -0.235 40.492 40.800 -0.120 0.000 1.014 288 D HN -0.031 nan 8.370 nan 0.000 0.496 289 V N 1.342 121.121 119.914 -0.224 0.000 2.872 289 V HA 0.361 4.484 4.120 0.005 0.000 0.307 289 V C 0.416 176.374 176.094 -0.225 0.000 1.072 289 V CA 0.923 63.058 62.300 -0.275 0.000 1.148 289 V CB 0.834 32.355 31.823 -0.504 0.000 0.954 289 V HN 0.635 nan 8.190 nan 0.000 0.490 290 T N 3.177 117.629 114.554 -0.171 0.000 2.716 290 T HA 0.482 4.836 4.350 0.005 0.000 0.286 290 T C -0.656 173.994 174.700 -0.084 0.000 1.052 290 T CA -0.869 61.163 62.100 -0.113 0.000 1.024 290 T CB 1.638 70.454 68.868 -0.087 0.000 1.349 290 T HN 0.643 nan 8.240 nan 0.000 0.525 291 K N 1.928 122.297 120.400 -0.052 0.000 2.624 291 K HA 0.439 4.763 4.320 0.005 0.000 0.200 291 K C -2.653 173.927 176.600 -0.033 0.000 1.036 291 K CA -1.665 54.605 56.287 -0.028 0.000 1.029 291 K CB 0.467 32.968 32.500 0.001 0.000 1.317 291 K HN 0.419 nan 8.250 nan 0.000 0.555 292 P HA 0.110 nan 4.420 nan 0.000 0.274 292 P C -0.850 176.427 177.300 -0.039 0.000 1.246 292 P CA -0.650 62.421 63.100 -0.049 0.000 0.795 292 P CB 0.947 32.606 31.700 -0.067 0.000 1.006 293 V N 3.403 123.310 119.914 -0.013 0.000 2.394 293 V HA 0.332 4.455 4.120 0.005 0.000 0.282 293 V C -1.748 174.364 176.094 0.031 0.000 1.031 293 V CA -1.360 60.944 62.300 0.007 0.000 0.881 293 V CB 1.013 32.847 31.823 0.019 0.000 0.982 293 V HN 0.673 nan 8.190 nan 0.000 0.451 294 P HA 0.191 nan 4.420 nan 0.000 0.276 294 P C -0.800 176.606 177.300 0.177 0.000 1.244 294 P CA -0.405 62.752 63.100 0.096 0.000 0.801 294 P CB 0.715 32.354 31.700 -0.101 0.000 1.006 295 H N 2.152 121.329 119.070 0.178 0.000 2.690 295 H HA 0.360 4.919 4.556 0.006 0.000 0.289 295 H C -0.838 174.608 175.328 0.197 0.000 1.089 295 H CA -0.514 55.617 56.048 0.138 0.000 1.299 295 H CB 0.199 30.027 29.762 0.110 0.000 1.405 295 H HN 0.269 nan 8.280 nan 0.000 0.463 296 L N 5.082 126.193 121.223 -0.187 0.000 2.329 296 L HA 0.397 4.740 4.340 0.005 0.000 0.279 296 L C 0.185 176.907 176.870 -0.247 0.000 1.014 296 L CA -0.992 53.773 54.840 -0.125 0.000 0.814 296 L CB 1.658 43.674 42.059 -0.072 0.000 1.257 296 L HN 0.418 nan 8.230 nan 0.000 0.424 297 R N 3.951 124.367 120.500 -0.139 0.000 2.239 297 R HA 0.582 4.925 4.340 0.005 0.000 0.332 297 R C -0.646 175.638 176.300 -0.026 0.000 0.988 297 R CA -0.411 55.627 56.100 -0.103 0.000 0.859 297 R CB 0.699 30.961 30.300 -0.062 0.000 1.148 297 R HN 0.545 nan 8.270 nan 0.000 0.482 298 L N 0.000 121.206 121.223 -0.028 0.000 2.949 298 L HA 0.000 4.343 4.340 0.005 0.000 0.249 298 L CA 0.000 54.850 54.840 0.017 0.000 0.813 298 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502