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 1obk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLADLQRR IETGELSPNA AIAQSHAAIE AREKEVHAFV RHDKSARAQA DATA SEQUENCE SGPLRGIAVG IKDIIDTANM PTEMGSEIYR GWQPRSDAPV VMMLKRAGAT DATA SEQUENCE IIGKTTTTAF ASRDPTATLN PHNTGHSPGG SSSGSAAAVG AGMIPLALGT DATA SEQUENCE QTGGSVIQPA AYCGTAAIKP SFRMLPTVGV KCYSWALDTV GLFGARAEDL DATA SEQUENCE ARGLLAMTGR SEFSGIVPAK APRIGVVRQE FAGAVEPAAE QGLQAAIKAA DATA SEQUENCE ERAGASVQAI DLPEAVHEAW RIHPIIQDFE AHRALAWEFS EHHDEIAPML DATA SEQUENCE RASLDATVGL TPKEYDEARR IGRRGRRELG EVFEGVDVLL TYSAPGTAPA DATA SEQUENCE KALASTGDPR YNRLWTLMGN PCVNVPVLKV GGLPIGVQVI ARFGNDAHAL DATA SEQUENCE ATAWFLEDAL AKS 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 I N 1.283 121.844 120.570 -0.014 0.000 2.428 2 I HA 0.295 4.483 4.170 0.031 0.000 0.289 2 I C 0.529 176.632 176.117 -0.023 0.000 1.019 2 I CA -0.286 61.003 61.300 -0.017 0.000 1.351 2 I CB 1.599 39.588 38.000 -0.018 0.000 1.412 2 I HN 0.594 nan 8.210 nan 0.000 0.513 3 S N 5.923 121.606 115.700 -0.028 0.000 2.452 3 S HA 0.263 4.751 4.470 0.031 0.000 0.284 3 S C 0.803 175.380 174.600 -0.039 0.000 1.171 3 S CA -0.711 57.464 58.200 -0.043 0.000 1.064 3 S CB 0.857 64.027 63.200 -0.050 0.000 0.967 3 S HN 0.672 nan 8.310 nan 0.000 0.484 4 L N 5.923 127.118 121.223 -0.046 0.000 1.994 4 L HA 0.017 4.375 4.340 0.031 0.000 0.208 4 L C 2.528 179.377 176.870 -0.036 0.000 1.071 4 L CA 2.107 56.924 54.840 -0.038 0.000 0.745 4 L CB -0.805 41.228 42.059 -0.043 0.000 0.892 4 L HN 0.855 nan 8.230 nan 0.000 0.431 5 A N -0.502 122.286 122.820 -0.052 0.000 1.940 5 A HA -0.312 4.026 4.320 0.031 0.000 0.219 5 A C 1.923 179.496 177.584 -0.018 0.000 1.176 5 A CA 2.079 54.094 52.037 -0.037 0.000 0.631 5 A CB -0.880 18.082 19.000 -0.064 0.000 0.814 5 A HN 0.636 nan 8.150 nan 0.000 0.446 6 D N -0.015 120.370 120.400 -0.025 0.000 2.084 6 D HA -0.139 4.519 4.640 0.031 0.000 0.194 6 D C 1.887 178.184 176.300 -0.005 0.000 0.990 6 D CA 1.455 55.449 54.000 -0.011 0.000 0.826 6 D CB -0.290 40.501 40.800 -0.015 0.000 0.971 6 D HN 0.407 nan 8.370 nan 0.000 0.453 7 L N 0.073 121.291 121.223 -0.009 0.000 2.012 7 L HA -0.228 4.130 4.340 0.031 0.000 0.210 7 L C 2.787 179.657 176.870 -0.000 0.000 1.073 7 L CA 1.342 56.179 54.840 -0.005 0.000 0.748 7 L CB -0.625 41.429 42.059 -0.009 0.000 0.891 7 L HN 0.211 nan 8.230 nan 0.000 0.431 8 Q N -0.221 119.579 119.800 -0.001 0.000 2.014 8 Q HA -0.267 4.091 4.340 0.031 0.000 0.207 8 Q C 2.423 178.429 176.000 0.010 0.000 0.993 8 Q CA 1.888 57.694 55.803 0.005 0.000 0.850 8 Q CB -0.182 28.559 28.738 0.005 0.000 0.916 8 Q HN 0.462 nan 8.270 nan 0.000 0.417 9 R N 0.104 120.611 120.500 0.013 0.000 2.083 9 R HA -0.125 4.233 4.340 0.031 0.000 0.237 9 R C 2.388 178.697 176.300 0.015 0.000 1.137 9 R CA 1.367 57.478 56.100 0.018 0.000 0.951 9 R CB -0.230 30.084 30.300 0.023 0.000 0.851 9 R HN 0.215 nan 8.270 nan 0.000 0.434 10 R N 0.288 120.795 120.500 0.011 0.000 2.081 10 R HA -0.079 4.279 4.340 0.031 0.000 0.235 10 R C 2.349 178.655 176.300 0.010 0.000 1.131 10 R CA 1.291 57.397 56.100 0.010 0.000 0.960 10 R CB -0.320 29.984 30.300 0.007 0.000 0.856 10 R HN 0.265 nan 8.270 nan 0.000 0.436 11 I N 0.443 121.018 120.570 0.009 0.000 2.252 11 I HA -0.227 3.961 4.170 0.031 0.000 0.245 11 I C 2.416 178.539 176.117 0.010 0.000 1.102 11 I CA 1.111 62.416 61.300 0.009 0.000 1.385 11 I CB -0.178 37.827 38.000 0.008 0.000 1.064 11 I HN 0.120 nan 8.210 nan 0.000 0.414 12 E N 0.979 121.186 120.200 0.012 0.000 2.110 12 E HA -0.212 4.157 4.350 0.031 0.000 0.193 12 E C 1.754 178.361 176.600 0.013 0.000 0.988 12 E CA 1.830 58.238 56.400 0.013 0.000 0.804 12 E CB -0.157 29.553 29.700 0.016 0.000 0.745 12 E HN 0.477 nan 8.360 nan 0.000 0.458 13 T N -3.205 111.357 114.554 0.013 0.000 3.278 13 T HA 0.324 4.693 4.350 0.031 0.000 0.251 13 T C 1.367 176.073 174.700 0.010 0.000 1.039 13 T CA 0.286 62.394 62.100 0.012 0.000 0.935 13 T CB -0.180 68.695 68.868 0.013 0.000 1.034 13 T HN 0.295 nan 8.240 nan 0.000 0.575 14 G N 1.631 110.437 108.800 0.010 0.000 2.200 14 G HA2 -0.385 3.593 3.960 0.031 0.000 0.268 14 G HA3 -0.385 3.593 3.960 0.031 0.000 0.268 14 G C 0.655 175.560 174.900 0.008 0.000 0.986 14 G CA 0.784 45.889 45.100 0.009 0.000 0.677 14 G HN 0.617 nan 8.290 nan 0.000 0.532 15 E N -1.341 118.864 120.200 0.009 0.000 2.150 15 E HA 0.117 4.486 4.350 0.031 0.000 0.193 15 E C 0.939 177.544 176.600 0.008 0.000 0.985 15 E CA 0.795 57.200 56.400 0.008 0.000 0.814 15 E CB 0.009 29.715 29.700 0.009 0.000 0.752 15 E HN 0.520 nan 8.360 nan 0.000 0.466 16 L N -0.019 121.209 121.223 0.008 0.000 2.388 16 L HA 0.301 4.660 4.340 0.031 0.000 0.264 16 L C -0.955 175.920 176.870 0.008 0.000 0.998 16 L CA -0.690 54.155 54.840 0.007 0.000 0.817 16 L CB 2.125 44.188 42.059 0.007 0.000 1.338 16 L HN -0.091 nan 8.230 nan 0.000 0.414 17 S N 2.840 118.545 115.700 0.009 0.000 2.525 17 S HA 0.616 5.104 4.470 0.031 0.000 0.290 17 S C -2.200 172.407 174.600 0.012 0.000 1.152 17 S CA -1.183 57.023 58.200 0.010 0.000 1.072 17 S CB 1.429 64.635 63.200 0.010 0.000 1.027 17 S HN 0.606 nan 8.310 nan 0.000 0.500 18 P HA -0.133 nan 4.420 nan 0.000 0.216 18 P C 1.115 178.428 177.300 0.022 0.000 1.153 18 P CA 1.199 64.308 63.100 0.015 0.000 0.858 18 P CB 0.001 31.710 31.700 0.015 0.000 0.789 19 N N -0.884 117.830 118.700 0.023 0.000 2.244 19 N HA -0.095 4.664 4.740 0.031 0.000 0.183 19 N C 1.656 177.187 175.510 0.035 0.000 1.016 19 N CA 1.415 54.483 53.050 0.031 0.000 0.866 19 N CB -0.636 37.864 38.487 0.022 0.000 0.980 19 N HN 0.090 nan 8.380 nan 0.000 0.430 20 A N 1.141 123.976 122.820 0.025 0.000 1.873 20 A HA 0.087 4.425 4.320 0.031 0.000 0.215 20 A C 2.408 180.007 177.584 0.025 0.000 1.186 20 A CA 1.669 53.720 52.037 0.023 0.000 0.616 20 A CB -0.745 18.264 19.000 0.015 0.000 0.823 20 A HN 0.287 nan 8.150 nan 0.000 0.442 21 A N 0.124 122.956 122.820 0.019 0.000 1.883 21 A HA -0.102 4.236 4.320 0.031 0.000 0.217 21 A C 2.002 179.592 177.584 0.010 0.000 1.186 21 A CA 1.764 53.807 52.037 0.010 0.000 0.624 21 A CB -0.531 18.471 19.000 0.005 0.000 0.822 21 A HN 0.397 nan 8.150 nan 0.000 0.444 22 I N -0.049 120.537 120.570 0.027 0.000 2.315 22 I HA -0.206 3.983 4.170 0.031 0.000 0.248 22 I C 2.921 179.110 176.117 0.119 0.000 1.117 22 I CA 1.321 62.642 61.300 0.036 0.000 1.404 22 I CB -1.639 36.410 38.000 0.082 0.000 1.071 22 I HN 0.368 nan 8.210 nan 0.000 0.419 23 A N 0.300 123.202 122.820 0.136 0.000 1.933 23 A HA -0.245 4.093 4.320 0.031 0.000 0.218 23 A C 2.261 179.911 177.584 0.110 0.000 1.175 23 A CA 1.488 53.617 52.037 0.154 0.000 0.628 23 A CB -0.605 18.440 19.000 0.075 0.000 0.814 23 A HN 0.500 nan 8.150 nan 0.000 0.444 24 Q N -0.409 119.422 119.800 0.051 0.000 2.084 24 Q HA -0.123 4.235 4.340 0.031 0.000 0.202 24 Q C 2.484 178.485 176.000 0.001 0.000 0.978 24 Q CA 1.776 57.592 55.803 0.022 0.000 0.844 24 Q CB -0.221 28.520 28.738 0.006 0.000 0.898 24 Q HN 0.649 nan 8.270 nan 0.000 0.426 25 S N -0.148 115.527 115.700 -0.041 0.000 2.356 25 S HA -0.165 4.323 4.470 0.031 0.000 0.223 25 S C 1.703 176.220 174.600 -0.138 0.000 1.032 25 S CA 0.939 59.069 58.200 -0.116 0.000 1.005 25 S CB -0.342 62.743 63.200 -0.192 0.000 0.867 25 S HN 0.425 nan 8.310 nan 0.000 0.449 26 H N 1.338 120.394 119.070 -0.022 0.000 2.352 26 H HA -0.035 4.539 4.556 0.031 0.000 0.299 26 H C 2.490 177.824 175.328 0.010 0.000 1.097 26 H CA 1.452 57.514 56.048 0.024 0.000 1.311 26 H CB -0.668 29.130 29.762 0.061 0.000 1.377 26 H HN 0.436 nan 8.280 nan 0.000 0.504 27 A N 1.197 124.087 122.820 0.117 0.000 1.858 27 A HA -0.109 4.230 4.320 0.031 0.000 0.216 27 A C 2.751 180.346 177.584 0.017 0.000 1.190 27 A CA 1.942 54.013 52.037 0.056 0.000 0.617 27 A CB -0.956 18.066 19.000 0.038 0.000 0.827 27 A HN 0.440 nan 8.150 nan 0.000 0.443 28 A N -0.075 122.740 122.820 -0.007 0.000 1.908 28 A HA -0.123 4.215 4.320 0.031 0.000 0.218 28 A C 2.144 179.704 177.584 -0.039 0.000 1.181 28 A CA 1.624 53.647 52.037 -0.025 0.000 0.627 28 A CB -0.671 18.310 19.000 -0.032 0.000 0.818 28 A HN 0.523 nan 8.150 nan 0.000 0.445 29 I N -0.465 120.056 120.570 -0.082 0.000 2.099 29 I HA -0.239 3.949 4.170 0.031 0.000 0.239 29 I C 2.479 178.560 176.117 -0.059 0.000 1.066 29 I CA 1.471 62.687 61.300 -0.141 0.000 1.324 29 I CB -0.502 37.222 38.000 -0.460 0.000 1.037 29 I HN 0.300 nan 8.210 nan 0.000 0.401 30 E N 0.946 121.148 120.200 0.003 0.000 2.160 30 E HA -0.228 4.140 4.350 0.031 0.000 0.195 30 E C 2.238 178.837 176.600 -0.002 0.000 0.991 30 E CA 1.460 57.876 56.400 0.025 0.000 0.810 30 E CB -0.277 29.450 29.700 0.045 0.000 0.742 30 E HN 0.538 nan 8.360 nan 0.000 0.466 31 A N 0.726 123.540 122.820 -0.009 0.000 2.015 31 A HA -0.103 4.236 4.320 0.031 0.000 0.219 31 A C 1.883 179.450 177.584 -0.028 0.000 1.163 31 A CA 1.092 53.119 52.037 -0.016 0.000 0.646 31 A CB -0.020 18.971 19.000 -0.014 0.000 0.806 31 A HN 0.099 nan 8.150 nan 0.000 0.448 32 R N -1.971 118.507 120.500 -0.036 0.000 2.541 32 R HA 0.130 4.488 4.340 0.031 0.000 0.332 32 R C 1.007 177.257 176.300 -0.083 0.000 0.951 32 R CA -0.191 55.877 56.100 -0.053 0.000 1.136 32 R CB 0.149 30.420 30.300 -0.047 0.000 1.449 32 R HN 0.233 nan 8.270 nan 0.000 0.531 33 E N 2.089 122.249 120.200 -0.067 0.000 2.085 33 E HA -0.155 4.213 4.350 0.031 0.000 0.194 33 E C 1.148 177.587 176.600 -0.268 0.000 0.994 33 E CA 1.355 57.700 56.400 -0.091 0.000 0.801 33 E CB 0.174 29.867 29.700 -0.011 0.000 0.743 33 E HN 0.234 nan 8.360 nan 0.000 0.453 34 K N 0.341 120.622 120.400 -0.198 0.000 2.515 34 K HA -0.120 4.218 4.320 0.031 0.000 0.196 34 K C 1.924 178.318 176.600 -0.343 0.000 1.038 34 K CA 0.714 56.864 56.287 -0.228 0.000 0.967 34 K CB 0.148 32.607 32.500 -0.068 0.000 0.780 34 K HN 0.192 nan 8.250 nan 0.000 0.483 35 E N 0.136 120.145 120.200 -0.319 0.000 2.256 35 E HA -0.037 4.331 4.350 0.031 0.000 0.198 35 E C 1.463 177.942 176.600 -0.202 0.000 0.908 35 E CA 0.306 56.590 56.400 -0.193 0.000 0.915 35 E CB 0.615 30.262 29.700 -0.089 0.000 0.890 35 E HN -0.001 nan 8.360 nan 0.000 0.484 36 V N 0.251 120.022 119.914 -0.238 0.000 3.085 36 V HA 0.029 4.167 4.120 0.031 0.000 0.245 36 V C -0.154 175.949 176.094 0.015 0.000 1.114 36 V CA 0.846 63.101 62.300 -0.075 0.000 1.108 36 V CB -0.595 31.201 31.823 -0.045 0.000 0.798 36 V HN 0.401 nan 8.190 nan 0.000 0.471 37 H N -0.138 118.959 119.070 0.045 0.000 2.677 37 H HA -0.182 4.392 4.556 0.030 0.000 0.321 37 H C 1.216 176.563 175.328 0.031 0.000 1.171 37 H CA 0.513 56.593 56.048 0.054 0.000 1.139 37 H CB -1.421 28.360 29.762 0.032 0.000 1.515 37 H HN 0.480 nan 8.280 nan 0.000 0.423 38 A N -0.420 122.459 122.820 0.098 0.000 2.195 38 A HA 0.291 4.630 4.320 0.031 0.000 0.210 38 A C 0.283 177.724 177.584 -0.240 0.000 1.165 38 A CA 0.274 52.260 52.037 -0.084 0.000 0.806 38 A CB 0.416 19.308 19.000 -0.179 0.000 0.847 38 A HN 0.245 nan 8.150 nan 0.000 0.482 39 F N -1.582 118.366 119.950 -0.004 0.000 2.458 39 F HA 0.397 4.943 4.527 0.031 0.000 0.336 39 F C 1.157 176.978 175.800 0.035 0.000 1.114 39 F CA -0.499 57.502 58.000 0.002 0.000 0.987 39 F CB 1.998 40.995 39.000 -0.005 0.000 1.130 39 F HN -0.164 nan 8.300 nan 0.000 0.458 40 V N 2.312 122.336 119.914 0.183 0.000 2.591 40 V HA -0.026 4.112 4.120 0.031 0.000 0.249 40 V C 0.478 176.670 176.094 0.164 0.000 1.053 40 V CA 1.219 63.597 62.300 0.131 0.000 1.068 40 V CB -0.626 31.245 31.823 0.080 0.000 0.689 40 V HN 0.757 nan 8.190 nan 0.000 0.462 41 R N -0.323 120.312 120.500 0.225 0.000 2.594 41 R HA 0.441 4.800 4.340 0.031 0.000 0.265 41 R C -1.190 175.261 176.300 0.252 0.000 1.070 41 R CA -0.673 55.542 56.100 0.193 0.000 0.909 41 R CB 1.130 31.506 30.300 0.128 0.000 1.243 41 R HN 0.359 nan 8.270 nan 0.000 0.455 42 H N 1.546 120.623 119.070 0.012 0.000 2.589 42 H HA 0.191 4.765 4.556 0.031 0.000 0.335 42 H C -1.309 173.989 175.328 -0.050 0.000 1.019 42 H CA -0.746 55.225 56.048 -0.128 0.000 1.213 42 H CB 1.951 31.532 29.762 -0.300 0.000 1.472 42 H HN 0.716 nan 8.280 nan 0.000 0.508 43 D N 5.039 125.561 120.400 0.202 0.000 2.453 43 D HA 0.044 4.703 4.640 0.031 0.000 0.223 43 D C 0.665 176.984 176.300 0.031 0.000 1.183 43 D CA -0.308 53.729 54.000 0.062 0.000 0.933 43 D CB 0.834 41.692 40.800 0.096 0.000 1.038 43 D HN 0.549 nan 8.370 nan 0.000 0.513 44 K N 1.229 121.454 120.400 -0.292 0.000 2.280 44 K HA -0.092 4.246 4.320 0.031 0.000 0.202 44 K C 1.565 177.983 176.600 -0.304 0.000 1.047 44 K CA 0.865 56.917 56.287 -0.393 0.000 0.942 44 K CB 0.017 32.244 32.500 -0.456 0.000 0.739 44 K HN 0.431 nan 8.250 nan 0.000 0.457 45 S N 0.457 116.072 115.700 -0.141 0.000 2.562 45 S HA 0.127 4.616 4.470 0.031 0.000 0.221 45 S C 0.916 175.504 174.600 -0.020 0.000 0.975 45 S CA -0.187 57.951 58.200 -0.102 0.000 0.918 45 S CB -0.076 63.086 63.200 -0.065 0.000 0.772 45 S HN 0.207 nan 8.310 nan 0.000 0.531 46 A N 2.237 125.112 122.820 0.092 0.000 2.548 46 A HA 0.400 4.738 4.320 0.031 0.000 0.247 46 A C 0.503 178.205 177.584 0.197 0.000 1.067 46 A CA -0.101 52.036 52.037 0.167 0.000 0.757 46 A CB 0.034 19.172 19.000 0.230 0.000 0.996 46 A HN 0.621 nan 8.150 nan 0.000 0.504 47 R N 1.583 122.146 120.500 0.105 0.000 2.854 47 R HA 0.646 5.004 4.340 0.031 0.000 0.271 47 R C 0.099 176.438 176.300 0.065 0.000 0.996 47 R CA -0.487 55.663 56.100 0.084 0.000 0.961 47 R CB 1.929 32.252 30.300 0.037 0.000 1.182 47 R HN 0.845 nan 8.270 nan 0.000 0.479 48 A N 1.517 124.370 122.820 0.054 0.000 2.448 48 A HA 0.082 4.420 4.320 0.031 0.000 0.239 48 A C -0.112 177.488 177.584 0.026 0.000 1.080 48 A CA 0.102 52.161 52.037 0.036 0.000 0.779 48 A CB 0.330 19.348 19.000 0.030 0.000 1.026 48 A HN 0.612 nan 8.150 nan 0.000 0.499 49 Q N -0.504 119.309 119.800 0.021 0.000 2.193 49 Q HA 0.501 4.859 4.340 0.031 0.000 0.246 49 Q C 1.097 177.105 176.000 0.014 0.000 0.959 49 Q CA -0.123 55.690 55.803 0.016 0.000 0.904 49 Q CB 1.600 30.347 28.738 0.015 0.000 1.238 49 Q HN 0.833 nan 8.270 nan 0.000 0.469 50 A N 0.673 123.500 122.820 0.011 0.000 2.014 50 A HA -0.011 4.328 4.320 0.031 0.000 0.218 50 A C 0.663 178.252 177.584 0.010 0.000 1.163 50 A CA 1.307 53.350 52.037 0.010 0.000 0.652 50 A CB 0.078 19.083 19.000 0.008 0.000 0.808 50 A HN 0.641 nan 8.150 nan 0.000 0.449 51 S N -3.467 112.239 115.700 0.010 0.000 2.625 51 S HA 0.681 5.169 4.470 0.031 0.000 0.271 51 S C -0.249 174.357 174.600 0.010 0.000 1.161 51 S CA -0.016 58.190 58.200 0.010 0.000 0.820 51 S CB 1.065 64.271 63.200 0.009 0.000 1.137 51 S HN 2.067 nan 8.310 nan 0.000 0.470 52 G N 1.184 109.991 108.800 0.011 0.000 2.674 52 G HA2 0.109 4.087 3.960 0.031 0.000 0.686 52 G HA3 0.109 4.087 3.960 0.031 0.000 0.686 52 G C -2.236 172.670 174.900 0.011 0.000 1.195 52 G CA -0.259 44.847 45.100 0.011 0.000 0.776 52 G HN 0.653 nan 8.290 nan 0.000 0.654 53 P HA -0.039 nan 4.420 nan 0.000 0.223 53 P C 1.390 178.694 177.300 0.007 0.000 1.144 53 P CA 0.975 64.082 63.100 0.011 0.000 0.783 53 P CB 0.183 31.891 31.700 0.014 0.000 0.771 54 L N -0.555 120.671 121.223 0.005 0.000 2.769 54 L HA 0.202 4.560 4.340 0.031 0.000 0.240 54 L C 1.225 178.097 176.870 0.004 0.000 1.163 54 L CA -0.610 54.231 54.840 0.002 0.000 0.962 54 L CB -0.213 41.846 42.059 -0.001 0.000 1.258 54 L HN -0.039 nan 8.230 nan 0.000 0.513 55 R N 0.222 120.727 120.500 0.007 0.000 2.570 55 R HA 0.303 4.662 4.340 0.031 0.000 0.277 55 R C 0.857 177.162 176.300 0.008 0.000 1.039 55 R CA 0.621 56.727 56.100 0.009 0.000 1.065 55 R CB 0.053 30.359 30.300 0.010 0.000 0.964 55 R HN 0.157 nan 8.270 nan 0.000 0.428 56 G N 2.362 111.168 108.800 0.009 0.000 2.143 56 G HA2 -0.197 3.782 3.960 0.031 0.000 0.249 56 G HA3 -0.197 3.782 3.960 0.031 0.000 0.249 56 G C -0.116 174.784 174.900 -0.001 0.000 0.981 56 G CA 0.039 45.144 45.100 0.008 0.000 0.665 56 G HN 0.545 nan 8.290 nan 0.000 0.528 57 I N 1.327 121.895 120.570 -0.003 0.000 2.354 57 I HA 0.653 4.842 4.170 0.031 0.000 0.286 57 I C 0.744 176.853 176.117 -0.014 0.000 1.007 57 I CA -1.202 60.092 61.300 -0.010 0.000 1.167 57 I CB 0.765 38.761 38.000 -0.008 0.000 1.320 57 I HN 0.319 nan 8.210 nan 0.000 0.458 58 A N 7.010 129.812 122.820 -0.029 0.000 2.363 58 A HA 0.680 5.019 4.320 0.031 0.000 0.270 58 A C -0.222 177.355 177.584 -0.013 0.000 1.121 58 A CA -0.294 51.719 52.037 -0.042 0.000 0.800 58 A CB 0.669 19.607 19.000 -0.105 0.000 1.052 58 A HN 0.472 nan 8.150 nan 0.000 0.493 59 V N 1.781 121.700 119.914 0.008 0.000 2.656 59 V HA 0.682 4.820 4.120 0.031 0.000 0.307 59 V C 0.667 176.796 176.094 0.057 0.000 1.051 59 V CA -0.245 62.071 62.300 0.026 0.000 0.893 59 V CB 1.965 33.801 31.823 0.021 0.000 0.999 59 V HN 1.181 nan 8.190 nan 0.000 0.426 60 G N 4.237 113.065 108.800 0.047 0.000 2.356 60 G HA2 0.687 4.665 3.960 0.031 0.000 0.322 60 G HA3 0.687 4.665 3.960 0.031 0.000 0.322 60 G C -0.901 173.991 174.900 -0.014 0.000 1.125 60 G CA -0.439 44.684 45.100 0.039 0.000 0.885 60 G HN 0.423 nan 8.290 nan 0.000 0.467 61 I N 1.502 122.072 120.570 0.001 0.000 2.389 61 I HA 0.284 4.472 4.170 0.031 0.000 0.288 61 I C 0.488 176.590 176.117 -0.025 0.000 0.999 61 I CA -1.300 60.001 61.300 0.002 0.000 1.129 61 I CB 1.522 39.540 38.000 0.031 0.000 1.288 61 I HN 0.537 nan 8.210 nan 0.000 0.444 62 K N 3.965 124.347 120.400 -0.030 0.000 2.511 62 K HA -0.135 4.203 4.320 0.031 0.000 0.280 62 K C 0.537 177.133 176.600 -0.007 0.000 1.008 62 K CA 0.272 56.536 56.287 -0.038 0.000 1.050 62 K CB 0.441 32.939 32.500 -0.004 0.000 0.889 62 K HN 0.448 nan 8.250 nan 0.000 0.484 63 D N 4.139 124.530 120.400 -0.016 0.000 2.370 63 D HA -0.059 4.599 4.640 0.031 0.000 0.256 63 D C 0.900 177.209 176.300 0.015 0.000 1.197 63 D CA 0.478 54.483 54.000 0.008 0.000 0.922 63 D CB -0.218 40.586 40.800 0.006 0.000 0.911 63 D HN 0.603 nan 8.370 nan 0.000 0.517 64 I N -3.571 117.014 120.570 0.025 0.000 4.082 64 I HA 0.291 4.479 4.170 0.031 0.000 0.337 64 I C 0.089 176.242 176.117 0.061 0.000 1.352 64 I CA -0.270 61.051 61.300 0.036 0.000 1.097 64 I CB 0.329 38.365 38.000 0.059 0.000 1.048 64 I HN -0.233 nan 8.210 nan 0.000 0.393 65 I N 2.964 123.569 120.570 0.058 0.000 2.321 65 I HA 0.250 4.438 4.170 0.031 0.000 0.291 65 I C -0.500 175.654 176.117 0.062 0.000 0.998 65 I CA -0.526 60.812 61.300 0.063 0.000 1.227 65 I CB 0.721 38.754 38.000 0.055 0.000 1.368 65 I HN 0.001 nan 8.210 nan 0.000 0.466 66 D N 4.961 125.403 120.400 0.070 0.000 2.493 66 D HA 0.117 4.775 4.640 0.031 0.000 0.240 66 D C 0.147 176.466 176.300 0.032 0.000 1.142 66 D CA 0.668 54.704 54.000 0.060 0.000 0.872 66 D CB 0.739 41.580 40.800 0.069 0.000 1.173 66 D HN 0.567 nan 8.370 nan 0.000 0.467 67 T N -1.685 112.875 114.554 0.010 0.000 2.886 67 T HA 0.645 5.013 4.350 0.031 0.000 0.292 67 T C 0.672 175.351 174.700 -0.034 0.000 1.012 67 T CA -0.886 61.214 62.100 -0.000 0.000 0.982 67 T CB 1.982 70.858 68.868 0.014 0.000 1.018 67 T HN 0.159 nan 8.240 nan 0.000 0.451 68 A N 2.360 125.161 122.820 -0.031 0.000 2.021 68 A HA 0.059 4.397 4.320 0.031 0.000 0.216 68 A C 2.008 179.561 177.584 -0.051 0.000 1.163 68 A CA 0.780 52.785 52.037 -0.052 0.000 0.676 68 A CB -0.449 18.529 19.000 -0.036 0.000 0.818 68 A HN 0.900 nan 8.150 nan 0.000 0.453 69 N N -1.104 117.579 118.700 -0.028 0.000 2.299 69 N HA 0.156 4.915 4.740 0.031 0.000 0.187 69 N C 0.094 175.595 175.510 -0.015 0.000 1.099 69 N CA 0.159 53.197 53.050 -0.020 0.000 0.867 69 N CB 0.150 38.635 38.487 -0.004 0.000 0.974 69 N HN 0.424 nan 8.380 nan 0.000 0.477 70 M N 0.089 119.681 119.600 -0.014 0.000 2.550 70 M HA 0.459 4.957 4.480 0.031 0.000 0.292 70 M C -2.835 173.456 176.300 -0.014 0.000 1.221 70 M CA -1.978 53.322 55.300 0.001 0.000 0.873 70 M CB 3.022 35.643 32.600 0.034 0.000 1.727 70 M HN -0.310 nan 8.290 nan 0.000 0.459 71 P HA 0.123 nan 4.420 nan 0.000 0.269 71 P C -0.957 176.369 177.300 0.043 0.000 1.215 71 P CA -0.049 63.053 63.100 0.003 0.000 0.780 71 P CB 0.508 32.234 31.700 0.043 0.000 0.898 72 T N 1.752 116.354 114.554 0.081 0.000 2.991 72 T HA 0.179 4.547 4.350 0.031 0.000 0.347 72 T C 0.393 175.235 174.700 0.237 0.000 1.122 72 T CA -0.308 61.871 62.100 0.132 0.000 1.062 72 T CB 0.202 69.151 68.868 0.135 0.000 1.043 72 T HN 0.345 nan 8.240 nan 0.000 0.491 73 E N 3.092 123.388 120.200 0.160 0.000 2.479 73 E HA 0.076 4.445 4.350 0.031 0.000 0.193 73 E C 0.742 177.366 176.600 0.039 0.000 1.049 73 E CA -0.174 56.331 56.400 0.175 0.000 0.870 73 E CB 0.020 29.800 29.700 0.133 0.000 0.944 73 E HN 0.501 nan 8.360 nan 0.000 0.492 74 M N -0.879 118.688 119.600 -0.054 0.000 2.763 74 M HA -0.243 4.255 4.480 0.031 0.000 0.178 74 M C 1.065 177.191 176.300 -0.290 0.000 0.620 74 M CA 1.340 56.514 55.300 -0.211 0.000 0.594 74 M CB -2.899 29.442 32.600 -0.433 0.000 2.167 74 M HN 0.455 nan 8.290 nan 0.000 0.512 75 G N 0.499 109.205 108.800 -0.158 0.000 2.225 75 G HA2 -0.245 3.733 3.960 0.031 0.000 0.267 75 G HA3 -0.245 3.733 3.960 0.031 0.000 0.267 75 G C 0.085 174.848 174.900 -0.229 0.000 1.024 75 G CA 1.033 46.041 45.100 -0.153 0.000 0.784 75 G HN 1.109 nan 8.290 nan 0.000 0.507 76 S N -1.398 114.152 115.700 -0.249 0.000 2.536 76 S HA 0.576 5.065 4.470 0.031 0.000 0.287 76 S C 1.125 175.715 174.600 -0.016 0.000 1.101 76 S CA 0.250 58.313 58.200 -0.228 0.000 0.950 76 S CB 1.288 64.138 63.200 -0.584 0.000 1.056 76 S HN 0.306 nan 8.310 nan 0.000 0.481 77 E N 3.137 123.342 120.200 0.009 0.000 2.204 77 E HA -0.082 4.286 4.350 0.031 0.000 0.195 77 E C 1.417 178.046 176.600 0.048 0.000 0.990 77 E CA 1.097 57.518 56.400 0.035 0.000 0.821 77 E CB -0.212 29.502 29.700 0.023 0.000 0.750 77 E HN 0.704 nan 8.360 nan 0.000 0.477 78 I N 0.146 120.763 120.570 0.078 0.000 2.335 78 I HA -0.262 3.926 4.170 0.031 0.000 0.251 78 I C 1.069 177.134 176.117 -0.087 0.000 1.129 78 I CA 1.223 62.520 61.300 -0.006 0.000 1.402 78 I CB -0.046 38.044 38.000 0.149 0.000 1.069 78 I HN 0.135 nan 8.210 nan 0.000 0.424 79 Y N 0.370 120.696 120.300 0.044 0.000 2.708 79 Y HA 0.262 4.831 4.550 0.031 0.000 0.287 79 Y C 0.941 176.925 175.900 0.140 0.000 1.145 79 Y CA -0.593 57.559 58.100 0.087 0.000 1.249 79 Y CB -0.254 38.264 38.460 0.096 0.000 1.152 79 Y HN -0.006 nan 8.280 nan 0.000 0.532 80 R N 0.659 121.267 120.500 0.179 0.000 2.484 80 R HA 0.214 4.572 4.340 0.031 0.000 0.293 80 R C 1.236 177.637 176.300 0.169 0.000 1.023 80 R CA 1.341 57.528 56.100 0.145 0.000 1.037 80 R CB -0.145 30.206 30.300 0.084 0.000 0.951 80 R HN 0.676 nan 8.270 nan 0.000 0.418 81 G N 4.201 113.102 108.800 0.169 0.000 2.184 81 G HA2 -0.293 3.685 3.960 0.031 0.000 0.264 81 G HA3 -0.293 3.685 3.960 0.031 0.000 0.264 81 G C 0.077 175.103 174.900 0.210 0.000 0.975 81 G CA 0.193 45.383 45.100 0.150 0.000 0.642 81 G HN 0.801 nan 8.290 nan 0.000 0.536 82 W N 1.371 122.727 121.300 0.092 0.000 2.264 82 W HA 0.525 5.203 4.660 0.030 0.000 0.331 82 W C 0.033 176.607 176.519 0.092 0.000 1.364 82 W CA 0.200 57.612 57.345 0.112 0.000 1.253 82 W CB 0.719 30.326 29.460 0.246 0.000 1.215 82 W HN 0.202 nan 8.180 nan 0.000 0.561 83 Q N 8.037 127.363 119.800 -0.790 0.000 2.347 83 Q HA 0.390 4.749 4.340 0.031 0.000 0.265 83 Q C -2.477 172.910 176.000 -1.022 0.000 1.024 83 Q CA -2.168 53.217 55.803 -0.698 0.000 0.731 83 Q CB 1.456 29.980 28.738 -0.356 0.000 1.245 83 Q HN 0.138 nan 8.270 nan 0.000 0.472 84 P HA 0.142 nan 4.420 nan 0.000 0.269 84 P C -0.183 176.943 177.300 -0.290 0.000 1.215 84 P CA -0.190 62.631 63.100 -0.465 0.000 0.780 84 P CB 0.906 32.511 31.700 -0.158 0.000 0.898 85 R N 1.414 121.806 120.500 -0.179 0.000 2.153 85 R HA 0.025 4.383 4.340 0.031 0.000 0.218 85 R C 0.455 176.715 176.300 -0.067 0.000 1.072 85 R CA 1.161 57.194 56.100 -0.112 0.000 0.990 85 R CB -0.082 30.181 30.300 -0.061 0.000 0.889 85 R HN 0.636 nan 8.270 nan 0.000 0.452 86 S N -1.250 114.424 115.700 -0.044 0.000 2.704 86 S HA 0.439 4.927 4.470 0.031 0.000 0.296 86 S C -1.165 173.428 174.600 -0.011 0.000 1.138 86 S CA -1.204 56.984 58.200 -0.020 0.000 0.875 86 S CB 1.794 64.993 63.200 -0.002 0.000 1.151 86 S HN 0.008 nan 8.310 nan 0.000 0.500 87 D N 1.152 121.552 120.400 -0.001 0.000 2.264 87 D HA 0.538 5.196 4.640 0.031 0.000 0.249 87 D C 0.372 176.684 176.300 0.019 0.000 1.070 87 D CA 0.027 54.032 54.000 0.009 0.000 0.912 87 D CB 1.611 42.417 40.800 0.009 0.000 1.193 87 D HN 0.829 nan 8.370 nan 0.000 0.427 88 A N 3.276 126.113 122.820 0.028 0.000 2.425 88 A HA 0.225 4.564 4.320 0.031 0.000 0.242 88 A C -1.416 176.185 177.584 0.029 0.000 1.077 88 A CA -0.791 51.267 52.037 0.035 0.000 0.781 88 A CB 0.133 19.160 19.000 0.045 0.000 1.020 88 A HN 0.328 nan 8.150 nan 0.000 0.494 89 P HA -0.178 nan 4.420 nan 0.000 0.216 89 P C 1.571 178.884 177.300 0.022 0.000 1.150 89 P CA 2.105 65.219 63.100 0.023 0.000 0.843 89 P CB -0.234 31.480 31.700 0.023 0.000 0.787 90 V N -3.505 116.424 119.914 0.026 0.000 2.490 90 V HA -0.177 3.961 4.120 0.031 0.000 0.250 90 V C 2.098 178.204 176.094 0.020 0.000 1.061 90 V CA 1.758 64.071 62.300 0.022 0.000 1.064 90 V CB -1.805 30.035 31.823 0.028 0.000 0.670 90 V HN -0.048 nan 8.190 nan 0.000 0.461 91 V N -0.228 119.700 119.914 0.024 0.000 2.358 91 V HA -0.189 3.949 4.120 0.031 0.000 0.246 91 V C 2.754 178.859 176.094 0.018 0.000 1.047 91 V CA 2.289 64.603 62.300 0.023 0.000 1.035 91 V CB -0.614 31.224 31.823 0.025 0.000 0.658 91 V HN 0.400 nan 8.190 nan 0.000 0.452 92 M N -1.105 118.505 119.600 0.017 0.000 2.229 92 M HA -0.121 4.377 4.480 0.031 0.000 0.264 92 M C 2.181 178.489 176.300 0.013 0.000 1.063 92 M CA 1.745 57.053 55.300 0.014 0.000 1.114 92 M CB -0.972 31.636 32.600 0.014 0.000 1.387 92 M HN 0.332 nan 8.290 nan 0.000 0.420 93 M N -0.407 119.200 119.600 0.013 0.000 2.149 93 M HA -0.223 4.276 4.480 0.031 0.000 0.261 93 M C 2.114 178.418 176.300 0.007 0.000 1.064 93 M CA 1.479 56.785 55.300 0.010 0.000 1.102 93 M CB -0.515 32.090 32.600 0.008 0.000 1.369 93 M HN 0.215 nan 8.290 nan 0.000 0.408 94 L N -0.272 120.955 121.223 0.007 0.000 2.023 94 L HA -0.177 4.182 4.340 0.031 0.000 0.205 94 L C 2.505 179.381 176.870 0.009 0.000 1.073 94 L CA 1.230 56.074 54.840 0.006 0.000 0.745 94 L CB -0.653 41.411 42.059 0.009 0.000 0.900 94 L HN 0.228 nan 8.230 nan 0.000 0.435 95 K N 0.152 120.559 120.400 0.012 0.000 2.063 95 K HA -0.179 4.160 4.320 0.031 0.000 0.208 95 K C 2.219 178.825 176.600 0.011 0.000 1.048 95 K CA 1.317 57.612 56.287 0.013 0.000 0.928 95 K CB -0.235 32.273 32.500 0.013 0.000 0.713 95 K HN 0.272 nan 8.250 nan 0.000 0.442 96 R N 0.344 120.851 120.500 0.011 0.000 2.152 96 R HA -0.065 4.293 4.340 0.031 0.000 0.232 96 R C 2.055 178.361 176.300 0.011 0.000 1.117 96 R CA 1.090 57.197 56.100 0.011 0.000 0.981 96 R CB -0.172 30.135 30.300 0.011 0.000 0.870 96 R HN 0.173 nan 8.270 nan 0.000 0.451 97 A N -0.372 122.454 122.820 0.010 0.000 2.251 97 A HA 0.226 4.564 4.320 0.031 0.000 0.209 97 A C 1.367 178.956 177.584 0.009 0.000 1.187 97 A CA 0.838 52.880 52.037 0.009 0.000 0.823 97 A CB 0.166 19.169 19.000 0.006 0.000 0.846 97 A HN 0.442 nan 8.150 nan 0.000 0.486 98 G N -2.141 106.665 108.800 0.010 0.000 2.179 98 G HA2 0.136 4.114 3.960 0.031 0.000 0.220 98 G HA3 0.136 4.114 3.960 0.031 0.000 0.220 98 G C 0.528 175.434 174.900 0.010 0.000 0.990 98 G CA 0.193 45.299 45.100 0.010 0.000 0.646 98 G HN 1.481 nan 8.290 nan 0.000 0.517 99 A N -0.195 122.630 122.820 0.009 0.000 2.429 99 A HA 0.638 4.976 4.320 0.031 0.000 0.242 99 A C 0.618 178.210 177.584 0.014 0.000 1.088 99 A CA 1.415 53.458 52.037 0.009 0.000 0.784 99 A CB 0.335 19.340 19.000 0.007 0.000 1.038 99 A HN 0.830 nan 8.150 nan 0.000 0.501 100 T N 2.172 116.735 114.554 0.013 0.000 2.791 100 T HA 0.397 4.765 4.350 0.031 0.000 0.288 100 T C -0.156 174.558 174.700 0.023 0.000 0.999 100 T CA -0.226 61.886 62.100 0.021 0.000 0.952 100 T CB 0.478 69.358 68.868 0.020 0.000 0.938 100 T HN 0.375 nan 8.240 nan 0.000 0.444 101 I N 4.822 125.413 120.570 0.035 0.000 2.293 101 I HA 0.186 4.374 4.170 0.031 0.000 0.299 101 I C 1.402 177.558 176.117 0.064 0.000 1.153 101 I CA -0.052 61.277 61.300 0.048 0.000 1.302 101 I CB -0.354 37.674 38.000 0.047 0.000 1.460 101 I HN 0.750 nan 8.210 nan 0.000 0.552 102 I N 4.120 124.722 120.570 0.053 0.000 2.830 102 I HA 0.052 4.240 4.170 0.031 0.000 0.263 102 I C 0.966 177.147 176.117 0.107 0.000 1.230 102 I CA 0.552 61.874 61.300 0.037 0.000 1.480 102 I CB 0.372 38.295 38.000 -0.127 0.000 1.095 102 I HN 0.692 nan 8.210 nan 0.000 0.455 103 G N 0.123 109.037 108.800 0.190 0.000 2.316 103 G HA2 0.172 4.151 3.960 0.031 0.000 0.296 103 G HA3 0.172 4.151 3.960 0.031 0.000 0.296 103 G C -1.776 173.303 174.900 0.299 0.000 1.399 103 G CA -0.835 44.436 45.100 0.285 0.000 0.833 103 G HN -0.176 nan 8.290 nan 0.000 0.565 104 K N 1.602 122.164 120.400 0.270 0.000 2.240 104 K HA 0.553 4.891 4.320 0.031 0.000 0.271 104 K C 0.449 177.068 176.600 0.031 0.000 1.018 104 K CA -0.452 55.908 56.287 0.121 0.000 0.874 104 K CB 1.316 33.872 32.500 0.092 0.000 1.098 104 K HN 0.855 nan 8.250 nan 0.000 0.458 105 T N -1.140 113.312 114.554 -0.170 0.000 2.904 105 T HA 0.182 4.550 4.350 0.031 0.000 0.290 105 T C 0.664 175.249 174.700 -0.192 0.000 1.018 105 T CA -0.740 61.134 62.100 -0.378 0.000 1.075 105 T CB 0.507 69.078 68.868 -0.494 0.000 0.986 105 T HN 0.567 nan 8.240 nan 0.000 0.523 106 T N 0.016 114.462 114.554 -0.179 0.000 2.937 106 T HA 0.379 4.747 4.350 0.031 0.000 0.316 106 T C 0.225 174.871 174.700 -0.091 0.000 1.079 106 T CA -0.489 61.554 62.100 -0.094 0.000 1.131 106 T CB 0.562 69.391 68.868 -0.065 0.000 1.000 106 T HN 0.990 nan 8.240 nan 0.000 0.549 107 T N 1.307 115.825 114.554 -0.060 0.000 2.909 107 T HA 0.584 4.952 4.350 0.031 0.000 0.299 107 T C 0.184 174.859 174.700 -0.042 0.000 1.073 107 T CA -0.388 61.685 62.100 -0.045 0.000 0.999 107 T CB 1.392 70.240 68.868 -0.033 0.000 1.098 107 T HN 1.116 nan 8.240 nan 0.000 0.477 108 T N 1.742 116.284 114.554 -0.019 0.000 2.802 108 T HA 0.559 4.927 4.350 0.031 0.000 0.305 108 T C 0.814 175.486 174.700 -0.047 0.000 1.053 108 T CA -0.354 61.737 62.100 -0.014 0.000 1.058 108 T CB 0.149 69.031 68.868 0.023 0.000 0.988 108 T HN 1.039 nan 8.240 nan 0.000 0.539 109 A N 1.573 124.348 122.820 -0.076 0.000 2.537 109 A HA 0.392 4.731 4.320 0.031 0.000 0.260 109 A C 0.515 178.041 177.584 -0.097 0.000 1.082 109 A CA -0.446 51.453 52.037 -0.231 0.000 0.765 109 A CB -1.575 17.329 19.000 -0.160 0.000 1.019 109 A HN 1.057 nan 8.150 nan 0.000 0.507 110 F N 0.446 120.430 119.950 0.056 0.000 3.100 110 F HA -0.275 4.271 4.527 0.030 0.000 0.283 110 F C 1.383 177.293 175.800 0.184 0.000 0.900 110 F CA 1.175 59.221 58.000 0.076 0.000 1.010 110 F CB -1.991 37.037 39.000 0.046 0.000 1.029 110 F HN 1.758 nan 8.300 nan 0.000 0.637 111 A N -0.985 121.960 122.820 0.208 0.000 2.822 111 A HA -0.162 4.176 4.320 0.031 0.000 0.287 111 A C 0.962 178.646 177.584 0.166 0.000 1.479 111 A CA 1.266 53.405 52.037 0.169 0.000 0.779 111 A CB -1.628 17.479 19.000 0.179 0.000 1.022 111 A HN 0.828 nan 8.150 nan 0.000 0.532 112 S N -1.767 114.059 115.700 0.210 0.000 2.618 112 S HA 0.632 5.120 4.470 0.031 0.000 0.284 112 S C 1.458 176.116 174.600 0.096 0.000 1.102 112 S CA -0.352 57.964 58.200 0.192 0.000 0.984 112 S CB 0.457 63.856 63.200 0.331 0.000 1.280 112 S HN 0.449 nan 8.310 nan 0.000 0.525 113 R N 1.404 121.960 120.500 0.093 0.000 2.275 113 R HA 0.206 4.565 4.340 0.031 0.000 0.199 113 R C -0.437 175.898 176.300 0.060 0.000 0.989 113 R CA 0.267 56.407 56.100 0.067 0.000 1.016 113 R CB -0.884 29.453 30.300 0.062 0.000 0.918 113 R HN 0.563 nan 8.270 nan 0.000 0.473 114 D N 2.772 123.209 120.400 0.062 0.000 2.382 114 D HA 0.069 4.727 4.640 0.031 0.000 0.259 114 D C -2.184 174.133 176.300 0.028 0.000 1.224 114 D CA -1.002 53.023 54.000 0.042 0.000 0.894 114 D CB 0.919 41.743 40.800 0.040 0.000 1.127 114 D HN -0.037 nan 8.370 nan 0.000 0.487 115 P HA -0.027 nan 4.420 nan 0.000 0.267 115 P C 0.343 177.645 177.300 0.003 0.000 1.200 115 P CA -0.001 63.110 63.100 0.018 0.000 0.772 115 P CB 0.662 32.372 31.700 0.017 0.000 0.855 116 T N -1.224 113.329 114.554 -0.001 0.000 2.888 116 T HA 0.562 4.931 4.350 0.031 0.000 0.283 116 T C 1.051 175.739 174.700 -0.020 0.000 1.013 116 T CA -0.188 61.904 62.100 -0.014 0.000 0.938 116 T CB 0.667 69.526 68.868 -0.015 0.000 1.298 116 T HN 0.213 nan 8.240 nan 0.000 0.580 117 A N -0.073 122.726 122.820 -0.036 0.000 2.218 117 A HA 0.323 4.661 4.320 0.031 0.000 0.209 117 A C 1.243 178.806 177.584 -0.036 0.000 1.168 117 A CA -0.126 51.865 52.037 -0.077 0.000 0.804 117 A CB -0.984 17.923 19.000 -0.155 0.000 0.834 117 A HN 0.827 nan 8.150 nan 0.000 0.482 118 T N 1.190 115.757 114.554 0.021 0.000 2.946 118 T HA 0.382 4.751 4.350 0.031 0.000 0.311 118 T C -0.070 174.673 174.700 0.072 0.000 1.063 118 T CA 0.666 62.809 62.100 0.071 0.000 1.139 118 T CB 0.340 69.221 68.868 0.022 0.000 0.994 118 T HN 0.251 nan 8.240 nan 0.000 0.547 119 L N 2.485 123.771 121.223 0.106 0.000 2.333 119 L HA 0.474 4.833 4.340 0.031 0.000 0.269 119 L C 0.640 177.553 176.870 0.071 0.000 1.010 119 L CA -1.229 53.665 54.840 0.090 0.000 0.818 119 L CB 1.266 43.395 42.059 0.118 0.000 1.306 119 L HN 0.529 nan 8.230 nan 0.000 0.430 120 N N 1.917 120.669 118.700 0.086 0.000 2.468 120 N HA 0.082 4.840 4.740 0.031 0.000 0.265 120 N C -1.979 173.561 175.510 0.050 0.000 1.199 120 N CA -1.181 51.925 53.050 0.093 0.000 0.928 120 N CB 1.773 40.343 38.487 0.137 0.000 1.059 120 N HN 0.299 nan 8.380 nan 0.000 0.467 121 P HA -0.117 nan 4.420 nan 0.000 0.216 121 P C 0.714 177.900 177.300 -0.189 0.000 1.150 121 P CA 1.351 64.366 63.100 -0.142 0.000 0.837 121 P CB 0.100 31.648 31.700 -0.254 0.000 0.786 122 H N -2.659 116.416 119.070 0.009 0.000 2.529 122 H HA 0.133 4.707 4.556 0.031 0.000 0.277 122 H C 0.478 175.801 175.328 -0.007 0.000 0.999 122 H CA 0.879 56.923 56.048 -0.007 0.000 1.256 122 H CB 0.050 29.798 29.762 -0.022 0.000 1.402 122 H HN 0.145 nan 8.280 nan 0.000 0.566 123 N N -0.131 118.636 118.700 0.111 0.000 2.976 123 N HA -0.038 4.721 4.740 0.031 0.000 0.249 123 N C 0.185 175.781 175.510 0.143 0.000 1.258 123 N CA 0.002 53.123 53.050 0.118 0.000 0.864 123 N CB 0.823 39.374 38.487 0.108 0.000 1.551 123 N HN -0.189 nan 8.380 nan 0.000 0.607 124 T N 0.670 115.281 114.554 0.096 0.000 2.918 124 T HA -0.085 4.283 4.350 0.031 0.000 0.271 124 T C 1.435 176.180 174.700 0.075 0.000 1.104 124 T CA 1.767 63.915 62.100 0.081 0.000 1.114 124 T CB -0.020 68.885 68.868 0.061 0.000 0.855 124 T HN 0.587 nan 8.240 nan 0.000 0.518 125 G N -0.261 108.595 108.800 0.094 0.000 3.141 125 G HA2 0.096 4.074 3.960 0.031 0.000 0.218 125 G HA3 0.096 4.074 3.960 0.031 0.000 0.218 125 G C 0.219 175.008 174.900 -0.185 0.000 1.170 125 G CA -0.229 44.862 45.100 -0.015 0.000 0.769 125 G HN 0.462 nan 8.290 nan 0.000 0.546 126 H N -0.531 118.537 119.070 -0.003 0.000 2.797 126 H HA 0.406 4.980 4.556 0.031 0.000 0.372 126 H C -0.588 174.733 175.328 -0.012 0.000 1.168 126 H CA -0.588 55.446 56.048 -0.024 0.000 1.163 126 H CB 2.086 31.822 29.762 -0.044 0.000 1.778 126 H HN 0.106 nan 8.280 nan 0.000 0.551 127 S N 1.776 117.520 115.700 0.073 0.000 2.580 127 S HA 0.091 4.579 4.470 0.031 0.000 0.274 127 S C -1.627 173.035 174.600 0.103 0.000 1.329 127 S CA -1.143 57.096 58.200 0.065 0.000 1.036 127 S CB 0.686 63.917 63.200 0.052 0.000 0.919 127 S HN 0.533 nan 8.310 nan 0.000 0.515 128 P HA 0.278 nan 4.420 nan 0.000 0.261 128 P C 0.718 178.162 177.300 0.240 0.000 1.268 128 P CA 0.542 63.733 63.100 0.152 0.000 0.833 128 P CB -0.384 31.360 31.700 0.073 0.000 1.231 129 G N -0.879 108.099 108.800 0.297 0.000 2.610 129 G HA2 0.267 4.245 3.960 0.031 0.000 0.304 129 G HA3 0.267 4.245 3.960 0.031 0.000 0.304 129 G C -0.539 174.449 174.900 0.147 0.000 1.309 129 G CA -0.637 44.669 45.100 0.344 0.000 0.906 129 G HN 0.548 nan 8.290 nan 0.000 0.521 130 G N -2.379 106.479 108.800 0.097 0.000 2.576 130 G HA2 0.736 4.714 3.960 0.031 0.000 0.290 130 G HA3 0.736 4.714 3.960 0.031 0.000 0.290 130 G C 0.639 175.566 174.900 0.046 0.000 1.442 130 G CA 0.817 45.952 45.100 0.057 0.000 0.792 130 G HN 2.044 nan 8.290 nan 0.000 0.491 131 S N -1.153 114.570 115.700 0.040 0.000 2.528 131 S HA 0.089 4.577 4.470 0.031 0.000 0.219 131 S C 1.290 175.898 174.600 0.012 0.000 0.985 131 S CA 0.734 58.953 58.200 0.030 0.000 0.914 131 S CB 0.305 63.526 63.200 0.035 0.000 0.776 131 S HN 0.435 nan 8.310 nan 0.000 0.526 132 S N 2.691 118.403 115.700 0.020 0.000 3.122 132 S HA 0.241 4.730 4.470 0.031 0.000 0.249 132 S C 1.261 175.762 174.600 -0.166 0.000 1.334 132 S CA -0.188 57.978 58.200 -0.057 0.000 1.251 132 S CB -0.518 62.691 63.200 0.015 0.000 1.034 132 S HN 0.505 nan 8.310 nan 0.000 0.478 133 S N 2.444 118.087 115.700 -0.095 0.000 2.380 133 S HA -0.198 4.291 4.470 0.031 0.000 0.229 133 S C 2.344 176.838 174.600 -0.177 0.000 1.050 133 S CA 1.742 59.887 58.200 -0.092 0.000 1.100 133 S CB -0.866 62.309 63.200 -0.041 0.000 0.984 133 S HN 0.747 nan 8.310 nan 0.000 0.434 134 G N 0.770 109.446 108.800 -0.207 0.000 2.422 134 G HA2 -0.170 3.808 3.960 0.031 0.000 0.218 134 G HA3 -0.170 3.808 3.960 0.031 0.000 0.218 134 G C 1.583 176.228 174.900 -0.426 0.000 1.146 134 G CA 1.197 46.118 45.100 -0.299 0.000 0.769 134 G HN 0.527 nan 8.290 nan 0.000 0.547 135 S N 1.049 116.461 115.700 -0.479 0.000 2.355 135 S HA 0.014 4.502 4.470 0.031 0.000 0.222 135 S C 2.819 176.978 174.600 -0.735 0.000 1.031 135 S CA 1.210 59.046 58.200 -0.608 0.000 0.993 135 S CB -0.442 62.348 63.200 -0.684 0.000 0.859 135 S HN 0.583 nan 8.310 nan 0.000 0.453 136 A N 1.788 124.058 122.820 -0.917 0.000 1.858 136 A HA 0.096 4.434 4.320 0.031 0.000 0.216 136 A C 2.394 179.843 177.584 -0.225 0.000 1.190 136 A CA 1.805 53.492 52.037 -0.583 0.000 0.617 136 A CB -1.277 17.535 19.000 -0.313 0.000 0.827 136 A HN 0.514 nan 8.150 nan 0.000 0.443 137 A N -0.152 122.551 122.820 -0.194 0.000 1.908 137 A HA 0.105 4.443 4.320 0.031 0.000 0.218 137 A C 2.525 180.033 177.584 -0.125 0.000 1.181 137 A CA 2.365 54.335 52.037 -0.111 0.000 0.627 137 A CB -1.098 17.848 19.000 -0.090 0.000 0.818 137 A HN 1.125 nan 8.150 nan 0.000 0.445 138 A N -0.704 121.999 122.820 -0.195 0.000 1.902 138 A HA -0.002 4.336 4.320 0.031 0.000 0.217 138 A C 2.221 179.757 177.584 -0.080 0.000 1.181 138 A CA 1.864 53.815 52.037 -0.144 0.000 0.623 138 A CB -0.867 17.955 19.000 -0.296 0.000 0.818 138 A HN 0.426 nan 8.150 nan 0.000 0.443 139 V N -0.303 119.552 119.914 -0.098 0.000 2.453 139 V HA -0.107 4.032 4.120 0.031 0.000 0.247 139 V C 2.722 178.808 176.094 -0.012 0.000 1.048 139 V CA 1.755 64.037 62.300 -0.031 0.000 1.049 139 V CB -1.242 30.591 31.823 0.016 0.000 0.672 139 V HN 0.606 nan 8.190 nan 0.000 0.457 140 G N -0.492 108.298 108.800 -0.018 0.000 2.484 140 G HA2 -0.031 3.947 3.960 0.031 0.000 0.218 140 G HA3 -0.031 3.947 3.960 0.031 0.000 0.218 140 G C 1.424 176.263 174.900 -0.100 0.000 1.130 140 G CA 0.775 45.870 45.100 -0.008 0.000 0.784 140 G HN 0.603 nan 8.290 nan 0.000 0.543 141 A N -0.330 122.435 122.820 -0.092 0.000 2.275 141 A HA 0.491 4.830 4.320 0.031 0.000 0.212 141 A C 1.967 179.514 177.584 -0.062 0.000 1.201 141 A CA 1.137 53.114 52.037 -0.101 0.000 0.843 141 A CB -0.376 18.578 19.000 -0.076 0.000 0.873 141 A HN 1.451 nan 8.150 nan 0.000 0.492 142 G N -0.865 107.909 108.800 -0.043 0.000 2.155 142 G HA2 -0.355 3.623 3.960 0.031 0.000 0.257 142 G HA3 -0.355 3.623 3.960 0.031 0.000 0.257 142 G C 0.872 175.759 174.900 -0.021 0.000 0.983 142 G CA 0.759 45.842 45.100 -0.028 0.000 0.676 142 G HN 0.406 nan 8.290 nan 0.000 0.528 143 M N -0.421 119.172 119.600 -0.011 0.000 2.200 143 M HA 0.232 4.730 4.480 0.031 0.000 0.265 143 M C 1.427 177.723 176.300 -0.007 0.000 1.066 143 M CA 1.715 57.016 55.300 0.001 0.000 1.127 143 M CB -0.042 32.605 32.600 0.079 0.000 1.379 143 M HN 0.617 nan 8.290 nan 0.000 0.420 144 I N -4.010 116.564 120.570 0.006 0.000 2.827 144 I HA 0.352 4.541 4.170 0.031 0.000 0.298 144 I C -2.438 173.676 176.117 -0.005 0.000 1.235 144 I CA -2.077 59.222 61.300 -0.001 0.000 1.021 144 I CB 2.005 40.027 38.000 0.036 0.000 1.259 144 I HN -0.233 nan 8.210 nan 0.000 0.427 145 P HA 0.092 nan 4.420 nan 0.000 0.236 145 P C -0.152 177.147 177.300 -0.001 0.000 1.177 145 P CA 0.674 63.767 63.100 -0.010 0.000 0.773 145 P CB 0.701 32.390 31.700 -0.018 0.000 0.878 146 L N -1.020 120.208 121.223 0.008 0.000 2.518 146 L HA 0.751 5.109 4.340 0.031 0.000 0.257 146 L C -1.973 174.916 176.870 0.033 0.000 0.980 146 L CA -0.918 53.937 54.840 0.024 0.000 0.837 146 L CB 2.189 44.253 42.059 0.008 0.000 1.410 146 L HN -0.086 nan 8.230 nan 0.000 0.410 147 A N 3.710 126.574 122.820 0.073 0.000 2.566 147 A HA 0.760 5.099 4.320 0.031 0.000 0.297 147 A C -2.088 175.590 177.584 0.156 0.000 1.059 147 A CA -0.504 51.563 52.037 0.051 0.000 0.691 147 A CB 1.301 20.262 19.000 -0.066 0.000 1.282 147 A HN 0.638 nan 8.150 nan 0.000 0.401 148 L N 1.628 122.911 121.223 0.099 0.000 2.325 148 L HA 0.791 5.150 4.340 0.031 0.000 0.278 148 L C 0.800 177.769 176.870 0.164 0.000 1.023 148 L CA -0.348 54.579 54.840 0.144 0.000 0.811 148 L CB 1.974 44.079 42.059 0.076 0.000 1.249 148 L HN 0.978 nan 8.230 nan 0.000 0.431 149 G N 0.528 109.491 108.800 0.273 0.000 2.975 149 G HA2 0.757 4.735 3.960 0.031 0.000 0.291 149 G HA3 0.757 4.735 3.960 0.031 0.000 0.291 149 G C -1.103 173.915 174.900 0.197 0.000 1.334 149 G CA -0.192 45.071 45.100 0.270 0.000 0.843 149 G HN 0.547 nan 8.290 nan 0.000 0.548 150 T N -2.939 111.722 114.554 0.177 0.000 2.864 150 T HA 0.711 5.079 4.350 0.031 0.000 0.299 150 T C -1.103 173.671 174.700 0.124 0.000 1.166 150 T CA -0.655 61.526 62.100 0.136 0.000 1.007 150 T CB 2.237 71.181 68.868 0.126 0.000 1.219 150 T HN 0.738 nan 8.240 nan 0.000 0.506 151 Q N -0.046 119.822 119.800 0.113 0.000 2.305 151 Q HA 0.610 4.969 4.340 0.031 0.000 0.271 151 Q C -0.674 175.382 176.000 0.094 0.000 1.046 151 Q CA -0.650 55.209 55.803 0.093 0.000 0.798 151 Q CB 2.140 30.932 28.738 0.090 0.000 1.286 151 Q HN 0.863 nan 8.270 nan 0.000 0.435 152 T N 1.359 115.939 114.554 0.043 0.000 3.115 152 T HA 0.243 4.611 4.350 0.031 0.000 0.256 152 T C 0.704 175.453 174.700 0.082 0.000 0.970 152 T CA 0.671 62.789 62.100 0.030 0.000 1.010 152 T CB 0.483 69.286 68.868 -0.109 0.000 1.151 152 T HN 0.656 nan 8.240 nan 0.000 0.479 153 G N 0.578 109.376 108.800 -0.004 0.000 2.764 153 G HA2 0.477 4.456 3.960 0.031 0.000 0.218 153 G HA3 0.477 4.456 3.960 0.031 0.000 0.218 153 G C 0.909 175.785 174.900 -0.041 0.000 1.304 153 G CA 0.602 45.664 45.100 -0.063 0.000 0.847 153 G HN 0.548 nan 8.290 nan 0.000 0.610 154 G N -0.247 108.548 108.800 -0.009 0.000 5.070 154 G HA2 0.290 4.268 3.960 0.031 0.000 0.249 154 G HA3 0.290 4.268 3.960 0.031 0.000 0.249 154 G C 0.662 175.579 174.900 0.030 0.000 0.931 154 G CA 0.658 45.775 45.100 0.028 0.000 0.753 154 G HN 0.226 nan 8.290 nan 0.000 0.320 155 S N 0.209 115.931 115.700 0.038 0.000 2.641 155 S HA 0.030 4.519 4.470 0.031 0.000 0.239 155 S C 1.783 176.481 174.600 0.163 0.000 0.972 155 S CA 0.794 59.037 58.200 0.073 0.000 0.954 155 S CB 0.211 63.446 63.200 0.058 0.000 0.767 155 S HN 0.295 nan 8.310 nan 0.000 0.539 156 V N 0.007 119.995 119.914 0.125 0.000 3.054 156 V HA 0.111 4.249 4.120 0.031 0.000 0.227 156 V C 1.871 177.952 176.094 -0.020 0.000 1.252 156 V CA 0.083 62.444 62.300 0.102 0.000 1.279 156 V CB -0.214 31.553 31.823 -0.093 0.000 1.118 156 V HN 0.309 nan 8.190 nan 0.000 0.504 157 I N 0.792 121.338 120.570 -0.040 0.000 2.142 157 I HA -0.264 3.925 4.170 0.031 0.000 0.240 157 I C 2.509 178.602 176.117 -0.040 0.000 1.078 157 I CA 2.006 63.279 61.300 -0.045 0.000 1.343 157 I CB -1.137 36.864 38.000 0.002 0.000 1.046 157 I HN 0.475 nan 8.210 nan 0.000 0.405 158 Q N 1.266 121.026 119.800 -0.068 0.000 2.002 158 Q HA -0.158 4.201 4.340 0.031 0.000 0.204 158 Q C -0.615 175.173 176.000 -0.355 0.000 0.988 158 Q CA 2.563 58.211 55.803 -0.258 0.000 0.843 158 Q CB -0.819 27.762 28.738 -0.261 0.000 0.908 158 Q HN 0.295 nan 8.270 nan 0.000 0.420 159 P HA -0.157 nan 4.420 nan 0.000 0.217 159 P C 0.761 178.157 177.300 0.159 0.000 1.150 159 P CA 1.938 65.057 63.100 0.032 0.000 0.832 159 P CB -0.143 31.621 31.700 0.107 0.000 0.787 160 A N 0.804 123.786 122.820 0.270 0.000 1.902 160 A HA -0.066 4.272 4.320 0.031 0.000 0.217 160 A C 2.550 180.221 177.584 0.145 0.000 1.181 160 A CA 2.265 54.478 52.037 0.293 0.000 0.623 160 A CB -1.570 17.540 19.000 0.183 0.000 0.818 160 A HN 0.233 nan 8.150 nan 0.000 0.443 161 A N -1.321 121.532 122.820 0.056 0.000 1.902 161 A HA -0.137 4.201 4.320 0.031 0.000 0.217 161 A C 2.133 179.817 177.584 0.168 0.000 1.181 161 A CA 1.443 53.514 52.037 0.056 0.000 0.623 161 A CB -0.913 18.083 19.000 -0.005 0.000 0.818 161 A HN 0.689 nan 8.150 nan 0.000 0.443 162 Y N -1.304 119.031 120.300 0.059 0.000 2.274 162 Y HA -0.254 4.315 4.550 0.031 0.000 0.290 162 Y C 2.219 178.157 175.900 0.063 0.000 1.145 162 Y CA 0.668 58.795 58.100 0.045 0.000 1.203 162 Y CB -0.147 38.353 38.460 0.066 0.000 0.984 162 Y HN 0.383 nan 8.280 nan 0.000 0.533 163 C N -0.505 118.957 119.300 0.272 0.000 2.906 163 C HA 0.334 4.813 4.460 0.031 0.000 0.274 163 C C 1.613 176.786 174.990 0.305 0.000 1.257 163 C CA 0.451 59.648 59.018 0.298 0.000 1.695 163 C CB -0.579 27.284 27.740 0.205 0.000 1.958 163 C HN 0.764 nan 8.230 nan 0.000 0.619 164 G N 2.667 111.549 108.800 0.138 0.000 2.273 164 G HA2 -0.199 3.779 3.960 0.031 0.000 0.280 164 G HA3 -0.199 3.779 3.960 0.031 0.000 0.280 164 G C 0.090 175.062 174.900 0.121 0.000 1.047 164 G CA 0.768 45.912 45.100 0.074 0.000 0.869 164 G HN 0.693 nan 8.290 nan 0.000 0.502 165 T N -2.956 111.676 114.554 0.130 0.000 2.942 165 T HA 0.889 5.258 4.350 0.031 0.000 0.289 165 T C 0.391 175.133 174.700 0.069 0.000 1.044 165 T CA 0.270 62.439 62.100 0.114 0.000 1.023 165 T CB 2.301 71.275 68.868 0.176 0.000 1.123 165 T HN 1.716 nan 8.240 nan 0.000 0.512 166 A N 0.776 123.611 122.820 0.026 0.000 2.322 166 A HA 0.875 5.214 4.320 0.031 0.000 0.269 166 A C 0.325 177.866 177.584 -0.071 0.000 1.094 166 A CA -0.254 51.763 52.037 -0.032 0.000 0.807 166 A CB -0.131 18.831 19.000 -0.063 0.000 1.047 166 A HN 1.862 nan 8.150 nan 0.000 0.487 167 A N 0.532 123.259 122.820 -0.156 0.000 2.608 167 A HA 0.685 5.023 4.320 0.031 0.000 0.292 167 A C -1.155 176.265 177.584 -0.273 0.000 1.066 167 A CA -0.196 51.636 52.037 -0.342 0.000 0.676 167 A CB 0.716 19.334 19.000 -0.635 0.000 1.277 167 A HN 1.735 nan 8.150 nan 0.000 0.413 168 I N 0.251 120.638 120.570 -0.305 0.000 2.722 168 I HA 0.571 4.760 4.170 0.031 0.000 0.295 168 I C -1.077 174.939 176.117 -0.168 0.000 1.161 168 I CA -0.575 60.614 61.300 -0.186 0.000 1.032 168 I CB 1.937 39.861 38.000 -0.127 0.000 1.244 168 I HN 0.670 nan 8.210 nan 0.000 0.421 169 K N 8.596 128.945 120.400 -0.085 0.000 2.473 169 K HA 0.533 4.872 4.320 0.031 0.000 0.246 169 K C -2.668 173.945 176.600 0.023 0.000 1.011 169 K CA -1.769 54.506 56.287 -0.019 0.000 0.984 169 K CB 1.260 33.779 32.500 0.031 0.000 1.250 169 K HN 0.279 nan 8.250 nan 0.000 0.454 170 P HA -0.042 nan 4.420 nan 0.000 0.272 170 P C -0.603 176.734 177.300 0.062 0.000 1.248 170 P CA -0.132 62.988 63.100 0.033 0.000 0.799 170 P CB 0.494 32.209 31.700 0.026 0.000 0.997 171 S N 0.047 115.739 115.700 -0.014 0.000 2.558 171 S HA 0.027 4.515 4.470 0.031 0.000 0.288 171 S C 0.161 174.859 174.600 0.164 0.000 1.318 171 S CA -0.170 57.983 58.200 -0.078 0.000 1.056 171 S CB -0.518 62.301 63.200 -0.634 0.000 0.853 171 S HN 0.294 nan 8.310 nan 0.000 0.505 172 F N 3.520 123.637 119.950 0.278 0.000 2.635 172 F HA 0.006 4.550 4.527 0.029 0.000 0.379 172 F C 1.498 177.456 175.800 0.262 0.000 1.094 172 F CA 0.376 58.552 58.000 0.293 0.000 1.300 172 F CB -0.165 39.045 39.000 0.350 0.000 1.035 172 F HN 0.791 nan 8.300 nan 0.000 0.581 173 R N 2.436 122.649 120.500 -0.478 0.000 3.922 173 R HA -0.300 4.058 4.340 0.031 0.000 0.447 173 R C 1.647 177.873 176.300 -0.124 0.000 1.035 173 R CA 1.240 57.084 56.100 -0.428 0.000 1.289 173 R CB -1.731 28.256 30.300 -0.522 0.000 1.906 173 R HN 0.772 nan 8.270 nan 0.000 0.540 174 M N 0.878 120.455 119.600 -0.038 0.000 2.065 174 M HA -0.088 4.410 4.480 0.031 0.000 0.259 174 M C 0.563 176.866 176.300 0.005 0.000 1.069 174 M CA 1.807 57.107 55.300 -0.001 0.000 1.110 174 M CB 0.063 32.675 32.600 0.019 0.000 1.328 174 M HN 0.178 nan 8.290 nan 0.000 0.405 175 L N 2.057 123.283 121.223 0.005 0.000 2.292 175 L HA 0.306 4.665 4.340 0.031 0.000 0.284 175 L C -1.949 174.921 176.870 -0.001 0.000 1.065 175 L CA -2.045 52.800 54.840 0.009 0.000 0.806 175 L CB 0.811 42.878 42.059 0.014 0.000 1.175 175 L HN 0.140 nan 8.230 nan 0.000 0.431 176 P HA 0.040 nan 4.420 nan 0.000 0.268 176 P C 0.211 177.527 177.300 0.027 0.000 1.205 176 P CA -0.239 62.865 63.100 0.006 0.000 0.771 176 P CB 0.884 32.592 31.700 0.012 0.000 0.858 177 T N -1.936 112.640 114.554 0.037 0.000 3.163 177 T HA 0.136 4.504 4.350 0.031 0.000 0.252 177 T C 0.721 175.464 174.700 0.072 0.000 1.056 177 T CA -0.335 61.808 62.100 0.072 0.000 0.947 177 T CB -0.493 68.441 68.868 0.109 0.000 1.016 177 T HN 0.099 nan 8.240 nan 0.000 0.554 178 V N 2.184 122.129 119.914 0.052 0.000 2.599 178 V HA 0.418 4.557 4.120 0.031 0.000 0.300 178 V C 1.673 177.802 176.094 0.057 0.000 1.034 178 V CA 1.087 63.417 62.300 0.049 0.000 1.115 178 V CB -0.227 31.617 31.823 0.035 0.000 0.934 178 V HN 0.842 nan 8.190 nan 0.000 0.485 179 G N 3.691 112.531 108.800 0.066 0.000 2.153 179 G HA2 -0.187 3.791 3.960 0.031 0.000 0.252 179 G HA3 -0.187 3.791 3.960 0.031 0.000 0.252 179 G C -0.126 174.824 174.900 0.083 0.000 0.994 179 G CA 0.074 45.219 45.100 0.075 0.000 0.698 179 G HN 0.890 nan 8.290 nan 0.000 0.521 180 V N 0.293 120.261 119.914 0.089 0.000 2.376 180 V HA 0.470 4.608 4.120 0.031 0.000 0.287 180 V C 0.602 176.764 176.094 0.112 0.000 1.015 180 V CA -1.326 61.032 62.300 0.098 0.000 0.834 180 V CB 1.656 33.540 31.823 0.102 0.000 1.001 180 V HN 0.367 nan 8.190 nan 0.000 0.428 181 K N 3.630 124.092 120.400 0.104 0.000 2.441 181 K HA -0.059 4.279 4.320 0.031 0.000 0.273 181 K C -0.143 176.548 176.600 0.152 0.000 1.090 181 K CA 0.451 56.802 56.287 0.108 0.000 1.158 181 K CB -0.392 32.168 32.500 0.099 0.000 0.847 181 K HN 0.826 nan 8.250 nan 0.000 0.483 182 C N 6.051 125.440 119.300 0.149 0.000 2.593 182 C HA 0.308 4.786 4.460 0.031 0.000 0.409 182 C C 0.958 176.063 174.990 0.192 0.000 1.304 182 C CA -0.524 58.615 59.018 0.202 0.000 2.007 182 C CB -0.552 27.326 27.740 0.231 0.000 2.614 182 C HN 0.937 nan 8.230 nan 0.000 0.585 183 Y N 2.913 123.281 120.300 0.114 0.000 2.576 183 Y HA 0.332 4.901 4.550 0.031 0.000 0.282 183 Y C 1.177 177.081 175.900 0.007 0.000 1.139 183 Y CA 0.992 59.123 58.100 0.053 0.000 1.265 183 Y CB -0.028 38.464 38.460 0.054 0.000 1.376 183 Y HN 0.636 nan 8.280 nan 0.000 0.511 184 S N 0.264 116.137 115.700 0.288 0.000 2.775 184 S HA 0.185 4.673 4.470 0.031 0.000 0.277 184 S C -0.198 174.446 174.600 0.072 0.000 1.156 184 S CA -0.546 57.665 58.200 0.018 0.000 1.081 184 S CB -0.465 62.718 63.200 -0.027 0.000 1.054 184 S HN 0.431 nan 8.310 nan 0.000 0.482 185 W N 4.240 125.646 121.300 0.177 0.000 2.468 185 W HA 0.162 4.841 4.660 0.030 0.000 0.262 185 W C 1.388 178.090 176.519 0.304 0.000 1.241 185 W CA 0.869 58.343 57.345 0.216 0.000 1.232 185 W CB -0.616 28.946 29.460 0.170 0.000 1.124 185 W HN 0.674 nan 8.180 nan 0.000 0.597 186 A N 0.367 123.131 122.820 -0.093 0.000 2.123 186 A HA 0.176 4.515 4.320 0.031 0.000 0.214 186 A C 1.917 179.349 177.584 -0.253 0.000 1.152 186 A CA 1.162 53.165 52.037 -0.056 0.000 0.728 186 A CB -0.350 18.505 19.000 -0.241 0.000 0.814 186 A HN 0.472 nan 8.150 nan 0.000 0.464 187 L N -1.604 119.566 121.223 -0.089 0.000 2.600 187 L HA 0.167 4.525 4.340 0.031 0.000 0.213 187 L C -0.395 176.585 176.870 0.183 0.000 1.045 187 L CA -0.374 54.404 54.840 -0.103 0.000 0.863 187 L CB -0.276 41.725 42.059 -0.097 0.000 1.189 187 L HN -0.000 nan 8.230 nan 0.000 0.484 188 D N 2.243 122.803 120.400 0.267 0.000 2.662 188 D HA 0.074 4.732 4.640 0.031 0.000 0.233 188 D C -0.176 176.349 176.300 0.375 0.000 1.129 188 D CA 1.057 55.230 54.000 0.289 0.000 0.851 188 D CB 0.546 41.512 40.800 0.277 0.000 1.152 188 D HN 0.050 nan 8.370 nan 0.000 0.507 189 T N 1.361 116.082 114.554 0.279 0.000 2.971 189 T HA 0.326 4.694 4.350 0.031 0.000 0.304 189 T C 0.011 174.805 174.700 0.158 0.000 1.038 189 T CA -0.747 61.506 62.100 0.255 0.000 1.007 189 T CB 1.547 70.602 68.868 0.312 0.000 1.055 189 T HN -0.013 nan 8.240 nan 0.000 0.451 190 V N 2.268 122.251 119.914 0.115 0.000 2.775 190 V HA 0.737 4.875 4.120 0.031 0.000 0.299 190 V C 0.951 177.079 176.094 0.056 0.000 1.062 190 V CA -0.086 62.265 62.300 0.086 0.000 1.063 190 V CB 1.268 33.129 31.823 0.063 0.000 0.994 190 V HN 1.095 nan 8.190 nan 0.000 0.483 191 G N 2.657 111.484 108.800 0.046 0.000 2.680 191 G HA2 0.715 4.693 3.960 0.031 0.000 0.290 191 G HA3 0.715 4.693 3.960 0.031 0.000 0.290 191 G C -1.944 172.932 174.900 -0.039 0.000 1.355 191 G CA -0.684 44.395 45.100 -0.035 0.000 0.903 191 G HN 0.437 nan 8.290 nan 0.000 0.474 192 L N -0.438 120.686 121.223 -0.164 0.000 2.370 192 L HA 0.717 5.075 4.340 0.031 0.000 0.266 192 L C -1.108 175.594 176.870 -0.280 0.000 1.002 192 L CA -0.545 54.235 54.840 -0.099 0.000 0.818 192 L CB 1.948 43.950 42.059 -0.096 0.000 1.325 192 L HN 0.417 nan 8.230 nan 0.000 0.418 193 F N 0.444 120.367 119.950 -0.046 0.000 2.508 193 F HA 0.856 5.403 4.527 0.033 0.000 0.325 193 F C 0.712 176.481 175.800 -0.051 0.000 1.090 193 F CA -0.525 57.449 58.000 -0.043 0.000 0.945 193 F CB 2.232 41.208 39.000 -0.039 0.000 1.156 193 F HN 0.477 nan 8.300 nan 0.000 0.463 194 G N 0.091 108.948 108.800 0.094 0.000 2.682 194 G HA2 0.542 4.520 3.960 0.031 0.000 0.303 194 G HA3 0.542 4.520 3.960 0.031 0.000 0.303 194 G C -0.214 174.693 174.900 0.012 0.000 1.341 194 G CA -0.163 44.953 45.100 0.027 0.000 0.784 194 G HN 0.768 nan 8.290 nan 0.000 0.497 195 A N -0.747 122.059 122.820 -0.024 0.000 1.861 195 A HA 0.441 4.779 4.320 0.031 0.000 0.212 195 A C 1.377 178.922 177.584 -0.064 0.000 1.199 195 A CA 0.952 52.971 52.037 -0.030 0.000 0.613 195 A CB -0.069 18.907 19.000 -0.040 0.000 0.846 195 A HN 0.554 nan 8.150 nan 0.000 0.446 196 R N -3.366 117.061 120.500 -0.121 0.000 2.905 196 R HA 0.604 4.962 4.340 0.031 0.000 0.260 196 R C 1.051 177.216 176.300 -0.226 0.000 1.086 196 R CA -0.121 55.868 56.100 -0.185 0.000 0.978 196 R CB 1.201 31.338 30.300 -0.271 0.000 1.215 196 R HN 0.160 nan 8.270 nan 0.000 0.480 197 A N 0.791 123.453 122.820 -0.263 0.000 1.883 197 A HA -0.251 4.088 4.320 0.031 0.000 0.217 197 A C 1.942 179.345 177.584 -0.301 0.000 1.186 197 A CA 2.184 54.093 52.037 -0.213 0.000 0.624 197 A CB -0.635 18.298 19.000 -0.111 0.000 0.822 197 A HN 0.910 nan 8.150 nan 0.000 0.444 198 E N -0.106 119.707 120.200 -0.646 0.000 2.130 198 E HA -0.274 4.095 4.350 0.031 0.000 0.196 198 E C 1.195 177.616 176.600 -0.298 0.000 0.998 198 E CA 1.604 57.599 56.400 -0.674 0.000 0.806 198 E CB -0.225 28.785 29.700 -1.149 0.000 0.738 198 E HN 0.621 nan 8.360 nan 0.000 0.459 199 D N 0.678 120.926 120.400 -0.253 0.000 2.117 199 D HA -0.147 4.512 4.640 0.031 0.000 0.198 199 D C 2.245 178.469 176.300 -0.126 0.000 0.982 199 D CA 0.882 54.791 54.000 -0.151 0.000 0.828 199 D CB -0.246 40.480 40.800 -0.122 0.000 0.967 199 D HN 0.316 nan 8.370 nan 0.000 0.464 200 L N 1.052 122.192 121.223 -0.138 0.000 2.012 200 L HA -0.186 4.173 4.340 0.031 0.000 0.210 200 L C 2.710 179.483 176.870 -0.162 0.000 1.073 200 L CA 1.260 56.016 54.840 -0.139 0.000 0.748 200 L CB -0.586 41.392 42.059 -0.134 0.000 0.891 200 L HN -0.022 nan 8.230 nan 0.000 0.431 201 A N 0.015 122.767 122.820 -0.112 0.000 1.865 201 A HA -0.211 4.128 4.320 0.031 0.000 0.217 201 A C 2.379 179.920 177.584 -0.072 0.000 1.191 201 A CA 1.541 53.545 52.037 -0.056 0.000 0.623 201 A CB -0.451 18.608 19.000 0.099 0.000 0.826 201 A HN 0.269 nan 8.150 nan 0.000 0.444 202 R N -0.566 119.907 120.500 -0.045 0.000 2.096 202 R HA -0.103 4.255 4.340 0.031 0.000 0.235 202 R C 2.364 178.625 176.300 -0.065 0.000 1.127 202 R CA 1.307 57.391 56.100 -0.025 0.000 0.968 202 R CB -1.659 28.630 30.300 -0.019 0.000 0.861 202 R HN 0.550 nan 8.270 nan 0.000 0.440 203 G N 1.222 109.961 108.800 -0.101 0.000 2.446 203 G HA2 -0.214 3.764 3.960 0.031 0.000 0.217 203 G HA3 -0.214 3.764 3.960 0.031 0.000 0.217 203 G C 1.623 176.427 174.900 -0.160 0.000 1.168 203 G CA 0.403 45.438 45.100 -0.107 0.000 0.771 203 G HN 0.206 nan 8.290 nan 0.000 0.551 204 L N -0.327 120.716 121.223 -0.300 0.000 2.093 204 L HA -0.015 4.343 4.340 0.031 0.000 0.208 204 L C 2.706 179.387 176.870 -0.315 0.000 1.085 204 L CA 0.451 54.993 54.840 -0.496 0.000 0.755 204 L CB -0.371 40.968 42.059 -1.200 0.000 0.904 204 L HN 0.257 nan 8.230 nan 0.000 0.435 205 L N 0.426 121.555 121.223 -0.156 0.000 1.970 205 L HA -0.180 4.178 4.340 0.031 0.000 0.212 205 L C 2.672 179.563 176.870 0.035 0.000 1.071 205 L CA 2.170 57.048 54.840 0.064 0.000 0.751 205 L CB -0.747 41.372 42.059 0.100 0.000 0.889 205 L HN 0.135 nan 8.230 nan 0.000 0.432 206 A N -0.747 122.072 122.820 -0.002 0.000 1.940 206 A HA -0.257 4.082 4.320 0.031 0.000 0.219 206 A C 2.256 179.841 177.584 0.001 0.000 1.176 206 A CA 2.405 54.444 52.037 0.003 0.000 0.631 206 A CB -0.633 18.363 19.000 -0.008 0.000 0.814 206 A HN 0.615 nan 8.150 nan 0.000 0.446 207 M N -0.938 118.649 119.600 -0.020 0.000 2.236 207 M HA -0.067 4.432 4.480 0.031 0.000 0.266 207 M C 2.277 178.584 176.300 0.012 0.000 1.070 207 M CA 1.819 57.111 55.300 -0.014 0.000 1.137 207 M CB -0.205 32.370 32.600 -0.042 0.000 1.378 207 M HN 0.673 nan 8.290 nan 0.000 0.426 208 T N -4.073 110.502 114.554 0.035 0.000 3.034 208 T HA 0.324 4.693 4.350 0.031 0.000 0.248 208 T C 1.560 176.314 174.700 0.090 0.000 1.040 208 T CA 0.741 62.890 62.100 0.082 0.000 1.107 208 T CB 0.267 69.233 68.868 0.163 0.000 0.932 208 T HN 0.515 nan 8.240 nan 0.000 0.474 209 G N 2.194 111.055 108.800 0.101 0.000 2.148 209 G HA2 -0.261 3.718 3.960 0.031 0.000 0.254 209 G HA3 -0.261 3.718 3.960 0.031 0.000 0.254 209 G C 0.085 175.041 174.900 0.094 0.000 0.981 209 G CA -0.053 45.097 45.100 0.083 0.000 0.670 209 G HN 0.713 nan 8.290 nan 0.000 0.528 210 R N 0.864 121.456 120.500 0.153 0.000 2.316 210 R HA 0.397 4.755 4.340 0.031 0.000 0.314 210 R C 1.995 178.324 176.300 0.048 0.000 1.069 210 R CA 0.390 56.542 56.100 0.087 0.000 0.959 210 R CB 0.782 31.137 30.300 0.091 0.000 0.987 210 R HN 0.458 nan 8.270 nan 0.000 0.446 211 S N 2.646 118.338 115.700 -0.013 0.000 2.419 211 S HA -0.202 4.286 4.470 0.031 0.000 0.235 211 S C 1.483 176.041 174.600 -0.070 0.000 1.019 211 S CA 1.267 59.456 58.200 -0.019 0.000 0.982 211 S CB -0.095 63.088 63.200 -0.028 0.000 0.789 211 S HN 0.727 nan 8.310 nan 0.000 0.490 212 E N 1.232 121.308 120.200 -0.207 0.000 2.267 212 E HA -0.161 4.207 4.350 0.031 0.000 0.197 212 E C 1.065 177.487 176.600 -0.296 0.000 0.998 212 E CA 0.913 57.117 56.400 -0.327 0.000 0.830 212 E CB -0.802 28.573 29.700 -0.542 0.000 0.751 212 E HN 0.794 nan 8.360 nan 0.000 0.491 213 F N 1.131 121.087 119.950 0.010 0.000 2.693 213 F HA 0.179 4.726 4.527 0.032 0.000 0.303 213 F C 1.115 176.937 175.800 0.037 0.000 1.097 213 F CA -0.429 57.586 58.000 0.025 0.000 1.330 213 F CB 0.691 39.701 39.000 0.016 0.000 1.067 213 F HN -0.172 nan 8.300 nan 0.000 0.565 214 S N 0.267 116.060 115.700 0.155 0.000 2.457 214 S HA 0.495 4.983 4.470 0.031 0.000 0.289 214 S C 0.704 175.356 174.600 0.086 0.000 1.163 214 S CA 0.111 58.378 58.200 0.112 0.000 1.078 214 S CB 0.772 64.015 63.200 0.071 0.000 0.987 214 S HN 0.621 nan 8.310 nan 0.000 0.482 215 G N 4.776 113.635 108.800 0.099 0.000 2.295 215 G HA2 -0.208 3.771 3.960 0.031 0.000 0.287 215 G HA3 -0.208 3.771 3.960 0.031 0.000 0.287 215 G C -0.016 174.929 174.900 0.076 0.000 1.055 215 G CA 0.197 45.344 45.100 0.079 0.000 0.922 215 G HN 0.766 nan 8.290 nan 0.000 0.503 216 I N -0.399 120.258 120.570 0.146 0.000 2.529 216 I HA 0.434 4.623 4.170 0.031 0.000 0.284 216 I C 0.716 176.862 176.117 0.048 0.000 1.082 216 I CA -0.347 61.039 61.300 0.142 0.000 1.406 216 I CB 1.459 39.619 38.000 0.267 0.000 1.405 216 I HN 0.062 nan 8.210 nan 0.000 0.548 217 V N 8.227 128.050 119.914 -0.152 0.000 2.864 217 V HA 0.544 4.682 4.120 0.031 0.000 0.314 217 V C -2.335 173.435 176.094 -0.541 0.000 1.073 217 V CA -2.265 59.738 62.300 -0.494 0.000 0.956 217 V CB 2.358 34.001 31.823 -0.301 0.000 1.023 217 V HN 0.507 nan 8.190 nan 0.000 0.435 218 P HA 0.156 nan 4.420 nan 0.000 0.264 218 P C -0.590 176.623 177.300 -0.146 0.000 1.179 218 P CA 0.491 63.287 63.100 -0.507 0.000 0.763 218 P CB 0.321 31.676 31.700 -0.575 0.000 0.806 219 A N 3.525 126.361 122.820 0.026 0.000 2.366 219 A HA 0.320 4.658 4.320 0.031 0.000 0.249 219 A C 0.171 177.714 177.584 -0.069 0.000 1.084 219 A CA 0.137 52.166 52.037 -0.012 0.000 0.794 219 A CB 0.155 19.171 19.000 0.026 0.000 1.034 219 A HN 0.332 nan 8.150 nan 0.000 0.491 220 K N 0.581 120.914 120.400 -0.111 0.000 2.221 220 K HA 0.556 4.895 4.320 0.031 0.000 0.258 220 K C 0.148 176.641 176.600 -0.180 0.000 0.944 220 K CA 0.224 56.449 56.287 -0.104 0.000 0.823 220 K CB 1.485 33.953 32.500 -0.054 0.000 1.113 220 K HN 1.626 nan 8.250 nan 0.000 0.431 221 A N 3.032 125.735 122.820 -0.194 0.000 2.415 221 A HA -0.149 4.189 4.320 0.031 0.000 0.292 221 A C -2.180 175.263 177.584 -0.235 0.000 1.452 221 A CA -0.218 51.713 52.037 -0.176 0.000 0.750 221 A CB -1.862 17.094 19.000 -0.073 0.000 1.099 221 A HN 0.383 nan 8.150 nan 0.000 0.391 222 P HA 0.268 nan 4.420 nan 0.000 0.269 222 P C 0.123 177.314 177.300 -0.181 0.000 1.209 222 P CA 0.101 63.013 63.100 -0.314 0.000 0.776 222 P CB 0.465 31.849 31.700 -0.526 0.000 0.876 223 R N 2.925 123.369 120.500 -0.093 0.000 2.204 223 R HA 0.451 4.809 4.340 0.031 0.000 0.341 223 R C -0.231 176.036 176.300 -0.055 0.000 1.035 223 R CA -0.349 55.720 56.100 -0.053 0.000 0.887 223 R CB 0.226 30.518 30.300 -0.012 0.000 1.114 223 R HN 0.483 nan 8.270 nan 0.000 0.473 224 I N 1.220 121.755 120.570 -0.057 0.000 2.441 224 I HA 0.376 4.564 4.170 0.031 0.000 0.295 224 I C 0.639 176.722 176.117 -0.058 0.000 0.994 224 I CA -0.792 60.473 61.300 -0.057 0.000 1.144 224 I CB 2.192 40.164 38.000 -0.046 0.000 1.314 224 I HN 0.588 nan 8.210 nan 0.000 0.445 225 G N 5.472 114.223 108.800 -0.080 0.000 2.437 225 G HA2 0.549 4.527 3.960 0.031 0.000 0.315 225 G HA3 0.549 4.527 3.960 0.031 0.000 0.315 225 G C -0.738 174.102 174.900 -0.100 0.000 1.210 225 G CA -0.336 44.709 45.100 -0.092 0.000 0.943 225 G HN 0.333 nan 8.290 nan 0.000 0.471 226 V N 2.912 122.775 119.914 -0.085 0.000 2.461 226 V HA 0.473 4.612 4.120 0.031 0.000 0.275 226 V C 0.361 176.399 176.094 -0.094 0.000 1.047 226 V CA -0.469 61.768 62.300 -0.104 0.000 0.955 226 V CB 1.200 32.962 31.823 -0.101 0.000 0.988 226 V HN 0.742 nan 8.190 nan 0.000 0.471 227 V N 3.120 122.970 119.914 -0.107 0.000 2.483 227 V HA 0.577 4.716 4.120 0.031 0.000 0.297 227 V C 0.361 176.375 176.094 -0.133 0.000 1.027 227 V CA -0.799 61.468 62.300 -0.054 0.000 0.855 227 V CB 1.500 33.367 31.823 0.074 0.000 0.995 227 V HN 0.747 nan 8.190 nan 0.000 0.424 228 R N 1.685 122.100 120.500 -0.141 0.000 2.334 228 R HA 0.257 4.615 4.340 0.031 0.000 0.220 228 R C 0.033 176.303 176.300 -0.051 0.000 0.917 228 R CA -0.105 55.904 56.100 -0.151 0.000 1.073 228 R CB 0.044 30.317 30.300 -0.046 0.000 1.056 228 R HN 0.931 nan 8.270 nan 0.000 0.506 229 Q N 0.718 120.355 119.800 -0.271 0.000 2.439 229 Q HA -0.227 4.131 4.340 0.031 0.000 0.361 229 Q C -0.116 175.254 176.000 -1.050 0.000 1.408 229 Q CA 0.384 55.612 55.803 -0.959 0.000 1.052 229 Q CB -0.655 27.735 28.738 -0.580 0.000 1.233 229 Q HN 0.339 nan 8.270 nan 0.000 0.347 230 E N -0.017 119.712 120.200 -0.786 0.000 2.085 230 E HA -0.206 4.162 4.350 0.031 0.000 0.194 230 E C 1.263 177.498 176.600 -0.608 0.000 0.994 230 E CA 2.042 58.157 56.400 -0.474 0.000 0.801 230 E CB -0.370 29.193 29.700 -0.228 0.000 0.743 230 E HN 0.793 nan 8.360 nan 0.000 0.453 231 F N -0.347 119.252 119.950 -0.585 0.000 2.307 231 F HA 0.029 4.573 4.527 0.028 0.000 0.301 231 F C 1.990 177.077 175.800 -1.188 0.000 1.076 231 F CA 0.669 58.211 58.000 -0.764 0.000 1.383 231 F CB -0.637 37.825 39.000 -0.896 0.000 1.055 231 F HN -0.005 nan 8.300 nan 0.000 0.526 232 A N 0.364 122.379 122.820 -1.342 0.000 2.208 232 A HA 0.525 4.863 4.320 0.031 0.000 0.209 232 A C 1.522 178.728 177.584 -0.630 0.000 1.161 232 A CA 0.664 51.956 52.037 -1.243 0.000 0.782 232 A CB -1.183 17.029 19.000 -1.313 0.000 0.816 232 A HN 0.957 nan 8.150 nan 0.000 0.477 233 G N -1.737 106.815 108.800 -0.414 0.000 2.526 233 G HA2 0.377 4.355 3.960 0.031 0.000 0.250 233 G HA3 0.377 4.355 3.960 0.031 0.000 0.250 233 G C 0.003 174.869 174.900 -0.056 0.000 1.289 233 G CA -0.369 44.630 45.100 -0.168 0.000 0.947 233 G HN 1.558 nan 8.290 nan 0.000 0.517 234 A N -0.723 122.094 122.820 -0.004 0.000 2.354 234 A HA 0.690 5.028 4.320 0.031 0.000 0.281 234 A C 0.623 178.228 177.584 0.034 0.000 1.174 234 A CA 0.526 52.569 52.037 0.009 0.000 0.828 234 A CB 1.060 20.058 19.000 -0.003 0.000 1.099 234 A HN 2.149 nan 8.150 nan 0.000 0.516 235 V N 2.886 122.768 119.914 -0.053 0.000 2.904 235 V HA 0.221 4.360 4.120 0.031 0.000 0.305 235 V C 0.484 176.450 176.094 -0.213 0.000 1.067 235 V CA -0.470 61.671 62.300 -0.265 0.000 1.044 235 V CB 1.289 32.619 31.823 -0.821 0.000 1.050 235 V HN 1.014 nan 8.190 nan 0.000 0.475 236 E N 5.561 125.624 120.200 -0.228 0.000 2.343 236 E HA 0.207 4.575 4.350 0.031 0.000 0.269 236 E C -1.776 174.736 176.600 -0.147 0.000 1.047 236 E CA -1.317 55.001 56.400 -0.138 0.000 0.874 236 E CB 1.011 30.653 29.700 -0.097 0.000 1.033 236 E HN 0.524 nan 8.360 nan 0.000 0.409 237 P HA -0.307 nan 4.420 nan 0.000 0.215 237 P C 1.046 178.311 177.300 -0.059 0.000 1.163 237 P CA 1.985 65.048 63.100 -0.062 0.000 0.894 237 P CB 0.097 31.772 31.700 -0.041 0.000 0.791 238 A N -0.277 122.508 122.820 -0.059 0.000 1.927 238 A HA -0.252 4.086 4.320 0.031 0.000 0.220 238 A C 2.339 179.895 177.584 -0.045 0.000 1.185 238 A CA 2.613 54.620 52.037 -0.049 0.000 0.639 238 A CB -1.703 17.266 19.000 -0.053 0.000 0.820 238 A HN 0.231 nan 8.150 nan 0.000 0.451 239 A N -0.447 122.319 122.820 -0.090 0.000 1.877 239 A HA -0.154 4.184 4.320 0.031 0.000 0.216 239 A C 1.987 179.600 177.584 0.049 0.000 1.186 239 A CA 2.164 54.147 52.037 -0.091 0.000 0.620 239 A CB -0.493 18.291 19.000 -0.360 0.000 0.822 239 A HN 0.578 nan 8.150 nan 0.000 0.443 240 E N 0.087 120.299 120.200 0.019 0.000 2.204 240 E HA -0.179 4.189 4.350 0.031 0.000 0.194 240 E C 2.023 178.669 176.600 0.075 0.000 0.989 240 E CA 1.575 58.069 56.400 0.155 0.000 0.824 240 E CB -0.355 29.391 29.700 0.076 0.000 0.756 240 E HN 0.717 nan 8.360 nan 0.000 0.477 241 Q N -0.706 119.110 119.800 0.026 0.000 2.124 241 Q HA -0.064 4.295 4.340 0.031 0.000 0.202 241 Q C 2.148 178.155 176.000 0.012 0.000 0.977 241 Q CA 1.356 57.164 55.803 0.009 0.000 0.850 241 Q CB -0.285 28.448 28.738 -0.008 0.000 0.901 241 Q HN 0.458 nan 8.270 nan 0.000 0.429 242 G N 0.693 109.505 108.800 0.021 0.000 2.394 242 G HA2 -0.223 3.756 3.960 0.031 0.000 0.215 242 G HA3 -0.223 3.756 3.960 0.031 0.000 0.215 242 G C 1.346 176.253 174.900 0.012 0.000 1.165 242 G CA 0.384 45.492 45.100 0.014 0.000 0.784 242 G HN 0.233 nan 8.290 nan 0.000 0.535 243 L N 0.358 121.600 121.223 0.031 0.000 2.083 243 L HA -0.003 4.356 4.340 0.031 0.000 0.209 243 L C 2.799 179.652 176.870 -0.028 0.000 1.083 243 L CA 1.875 56.699 54.840 -0.025 0.000 0.752 243 L CB -0.492 41.516 42.059 -0.085 0.000 0.899 243 L HN 0.278 nan 8.230 nan 0.000 0.433 244 Q N -1.142 118.654 119.800 -0.006 0.000 2.123 244 Q HA -0.100 4.258 4.340 0.031 0.000 0.199 244 Q C 2.243 178.237 176.000 -0.010 0.000 0.966 244 Q CA 1.277 57.075 55.803 -0.009 0.000 0.845 244 Q CB -0.222 28.515 28.738 -0.001 0.000 0.907 244 Q HN 0.686 nan 8.270 nan 0.000 0.439 245 A N 1.029 123.844 122.820 -0.009 0.000 1.902 245 A HA -0.132 4.206 4.320 0.031 0.000 0.217 245 A C 2.263 179.837 177.584 -0.016 0.000 1.181 245 A CA 1.603 53.632 52.037 -0.013 0.000 0.623 245 A CB -0.753 18.239 19.000 -0.014 0.000 0.818 245 A HN 0.399 nan 8.150 nan 0.000 0.443 246 A N -0.055 122.755 122.820 -0.016 0.000 1.877 246 A HA -0.075 4.263 4.320 0.031 0.000 0.216 246 A C 2.134 179.715 177.584 -0.004 0.000 1.186 246 A CA 1.511 53.539 52.037 -0.015 0.000 0.620 246 A CB -0.621 18.368 19.000 -0.018 0.000 0.822 246 A HN 0.489 nan 8.150 nan 0.000 0.443 247 I N -0.573 119.992 120.570 -0.009 0.000 2.226 247 I HA -0.281 3.907 4.170 0.031 0.000 0.245 247 I C 2.586 178.710 176.117 0.011 0.000 1.100 247 I CA 1.923 63.224 61.300 0.001 0.000 1.374 247 I CB -0.258 37.733 38.000 -0.016 0.000 1.057 247 I HN 0.400 nan 8.210 nan 0.000 0.413 248 K N 1.246 121.646 120.400 0.000 0.000 2.026 248 K HA -0.195 4.143 4.320 0.031 0.000 0.208 248 K C 2.228 178.828 176.600 0.000 0.000 1.048 248 K CA 1.578 57.865 56.287 0.001 0.000 0.929 248 K CB -0.140 32.357 32.500 -0.006 0.000 0.713 248 K HN 0.279 nan 8.250 nan 0.000 0.439 249 A N 0.993 123.804 122.820 -0.014 0.000 1.902 249 A HA -0.122 4.216 4.320 0.031 0.000 0.217 249 A C 2.307 179.867 177.584 -0.039 0.000 1.181 249 A CA 1.957 53.970 52.037 -0.039 0.000 0.623 249 A CB -0.801 18.161 19.000 -0.063 0.000 0.818 249 A HN 0.501 nan 8.150 nan 0.000 0.443 250 A N -0.394 122.435 122.820 0.015 0.000 1.969 250 A HA -0.134 4.205 4.320 0.031 0.000 0.218 250 A C 1.900 179.600 177.584 0.194 0.000 1.169 250 A CA 1.563 53.691 52.037 0.151 0.000 0.635 250 A CB -0.452 18.707 19.000 0.265 0.000 0.810 250 A HN 0.642 nan 8.150 nan 0.000 0.445 251 E N -0.603 119.656 120.200 0.098 0.000 2.106 251 E HA -0.152 4.217 4.350 0.031 0.000 0.192 251 E C 2.195 178.836 176.600 0.068 0.000 0.984 251 E CA 0.720 57.166 56.400 0.076 0.000 0.806 251 E CB -0.084 29.640 29.700 0.040 0.000 0.750 251 E HN 0.322 nan 8.360 nan 0.000 0.458 252 R N 0.292 120.819 120.500 0.044 0.000 2.115 252 R HA -0.013 4.345 4.340 0.031 0.000 0.230 252 R C 1.919 178.245 176.300 0.044 0.000 1.111 252 R CA 1.045 57.162 56.100 0.028 0.000 0.976 252 R CB -0.573 29.728 30.300 0.001 0.000 0.870 252 R HN 0.105 nan 8.270 nan 0.000 0.445 253 A N -0.270 122.591 122.820 0.068 0.000 2.238 253 A HA 0.293 4.631 4.320 0.031 0.000 0.208 253 A C 1.374 179.104 177.584 0.244 0.000 1.177 253 A CA 1.009 53.114 52.037 0.113 0.000 0.804 253 A CB -0.069 18.900 19.000 -0.052 0.000 0.823 253 A HN 0.426 nan 8.150 nan 0.000 0.482 254 G N -2.233 106.678 108.800 0.183 0.000 2.201 254 G HA2 0.133 4.112 3.960 0.031 0.000 0.212 254 G HA3 0.133 4.112 3.960 0.031 0.000 0.212 254 G C 0.482 175.436 174.900 0.090 0.000 0.994 254 G CA 0.093 45.268 45.100 0.125 0.000 0.644 254 G HN 1.524 nan 8.290 nan 0.000 0.508 255 A N 0.514 123.429 122.820 0.158 0.000 2.445 255 A HA 0.633 4.972 4.320 0.031 0.000 0.242 255 A C 0.973 178.568 177.584 0.019 0.000 1.075 255 A CA 1.095 53.148 52.037 0.026 0.000 0.777 255 A CB 0.316 19.386 19.000 0.116 0.000 1.013 255 A HN 1.938 nan 8.150 nan 0.000 0.493 256 S N 1.094 116.781 115.700 -0.022 0.000 2.429 256 S HA 0.565 5.054 4.470 0.031 0.000 0.302 256 S C -0.629 173.962 174.600 -0.014 0.000 1.115 256 S CA -0.629 57.564 58.200 -0.012 0.000 1.095 256 S CB 0.933 64.121 63.200 -0.020 0.000 0.987 256 S HN 0.757 nan 8.310 nan 0.000 0.474 257 V N 5.028 124.939 119.914 -0.005 0.000 2.378 257 V HA 0.518 4.657 4.120 0.031 0.000 0.288 257 V C -0.279 175.805 176.094 -0.017 0.000 1.016 257 V CA -0.607 61.686 62.300 -0.011 0.000 0.840 257 V CB 1.030 32.852 31.823 -0.002 0.000 0.994 257 V HN 1.008 nan 8.190 nan 0.000 0.431 258 Q N 4.097 123.881 119.800 -0.026 0.000 2.337 258 Q HA 0.863 5.221 4.340 0.031 0.000 0.270 258 Q C -0.630 175.350 176.000 -0.034 0.000 1.043 258 Q CA -0.751 55.037 55.803 -0.026 0.000 0.794 258 Q CB 2.440 31.164 28.738 -0.023 0.000 1.281 258 Q HN 0.723 nan 8.270 nan 0.000 0.446 259 A N 4.299 127.101 122.820 -0.029 0.000 2.371 259 A HA 0.683 5.022 4.320 0.031 0.000 0.257 259 A C -0.000 177.569 177.584 -0.025 0.000 1.089 259 A CA -0.551 51.467 52.037 -0.033 0.000 0.794 259 A CB 0.143 19.127 19.000 -0.027 0.000 1.029 259 A HN 0.840 nan 8.150 nan 0.000 0.488 260 I N -1.202 119.354 120.570 -0.023 0.000 2.752 260 I HA 0.485 4.673 4.170 0.031 0.000 0.295 260 I C -1.666 174.464 176.117 0.022 0.000 1.219 260 I CA -0.955 60.340 61.300 -0.008 0.000 1.030 260 I CB 2.394 40.378 38.000 -0.027 0.000 1.259 260 I HN 0.354 nan 8.210 nan 0.000 0.423 261 D N 5.511 125.940 120.400 0.048 0.000 2.177 261 D HA 0.517 5.176 4.640 0.031 0.000 0.247 261 D C -0.273 176.118 176.300 0.151 0.000 1.063 261 D CA -0.183 53.882 54.000 0.109 0.000 0.867 261 D CB 2.714 43.580 40.800 0.108 0.000 1.168 261 D HN 0.449 nan 8.370 nan 0.000 0.445 262 L N 3.001 124.393 121.223 0.282 0.000 2.397 262 L HA 0.234 4.592 4.340 0.031 0.000 0.271 262 L C -1.971 175.029 176.870 0.217 0.000 1.148 262 L CA -1.557 53.457 54.840 0.290 0.000 0.825 262 L CB 0.293 42.602 42.059 0.418 0.000 1.117 262 L HN 0.071 nan 8.230 nan 0.000 0.456 263 P HA -0.085 nan 4.420 nan 0.000 0.267 263 P C 0.290 177.436 177.300 -0.258 0.000 1.201 263 P CA -0.032 63.023 63.100 -0.075 0.000 0.775 263 P CB 0.587 32.268 31.700 -0.032 0.000 0.854 264 E N 2.669 122.661 120.200 -0.346 0.000 2.118 264 E HA -0.212 4.156 4.350 0.031 0.000 0.195 264 E C 1.822 178.291 176.600 -0.218 0.000 0.992 264 E CA 1.987 58.128 56.400 -0.432 0.000 0.804 264 E CB -0.999 28.549 29.700 -0.252 0.000 0.741 264 E HN 0.418 nan 8.360 nan 0.000 0.458 265 A N -0.014 122.726 122.820 -0.134 0.000 1.978 265 A HA -0.140 4.198 4.320 0.031 0.000 0.220 265 A C 2.448 179.981 177.584 -0.086 0.000 1.170 265 A CA 1.663 53.648 52.037 -0.086 0.000 0.636 265 A CB -0.573 18.391 19.000 -0.060 0.000 0.810 265 A HN 0.217 nan 8.150 nan 0.000 0.448 266 V N -0.692 119.172 119.914 -0.084 0.000 2.407 266 V HA -0.210 3.929 4.120 0.031 0.000 0.245 266 V C 2.203 178.138 176.094 -0.264 0.000 1.041 266 V CA 1.799 64.024 62.300 -0.125 0.000 1.040 266 V CB -1.109 30.680 31.823 -0.057 0.000 0.671 266 V HN 0.714 nan 8.190 nan 0.000 0.455 267 H N -0.278 118.504 119.070 -0.481 0.000 2.319 267 H HA -0.165 4.408 4.556 0.029 0.000 0.299 267 H C 2.444 177.612 175.328 -0.267 0.000 1.092 267 H CA 1.444 57.107 56.048 -0.642 0.000 1.302 267 H CB 0.176 29.775 29.762 -0.271 0.000 1.373 267 H HN 0.370 nan 8.280 nan 0.000 0.497 268 E N 0.813 121.003 120.200 -0.016 0.000 2.077 268 E HA -0.123 4.245 4.350 0.031 0.000 0.193 268 E C 2.499 179.071 176.600 -0.048 0.000 0.989 268 E CA 0.819 57.213 56.400 -0.011 0.000 0.800 268 E CB -0.239 29.440 29.700 -0.035 0.000 0.746 268 E HN 0.442 nan 8.360 nan 0.000 0.452 269 A N 0.634 123.399 122.820 -0.091 0.000 1.883 269 A HA -0.205 4.133 4.320 0.031 0.000 0.217 269 A C 2.063 179.585 177.584 -0.104 0.000 1.186 269 A CA 1.652 53.623 52.037 -0.109 0.000 0.624 269 A CB -1.269 17.655 19.000 -0.126 0.000 0.822 269 A HN 0.485 nan 8.150 nan 0.000 0.444 270 W N 0.643 121.745 121.300 -0.330 0.000 2.342 270 W HA -0.212 4.466 4.660 0.030 0.000 0.297 270 W C 2.373 178.803 176.519 -0.148 0.000 1.213 270 W CA 2.104 59.270 57.345 -0.299 0.000 1.251 270 W CB -0.140 29.033 29.460 -0.477 0.000 1.136 270 W HN 0.326 nan 8.180 nan 0.000 0.526 271 R N 0.782 121.249 120.500 -0.055 0.000 2.075 271 R HA -0.161 4.198 4.340 0.031 0.000 0.232 271 R C 1.944 178.083 176.300 -0.268 0.000 1.126 271 R CA 2.172 58.142 56.100 -0.217 0.000 0.963 271 R CB -0.722 29.616 30.300 0.063 0.000 0.858 271 R HN 0.408 nan 8.270 nan 0.000 0.435 272 I N -1.321 119.146 120.570 -0.172 0.000 3.684 272 I HA -0.003 4.185 4.170 0.031 0.000 0.304 272 I C 1.990 178.013 176.117 -0.156 0.000 1.278 272 I CA 0.628 61.840 61.300 -0.147 0.000 1.272 272 I CB -0.583 37.346 38.000 -0.118 0.000 1.029 272 I HN 0.135 nan 8.210 nan 0.000 0.458 273 H N 2.938 121.828 119.070 -0.300 0.000 2.319 273 H HA -0.067 4.507 4.556 0.030 0.000 0.297 273 H C -0.682 174.518 175.328 -0.213 0.000 1.097 273 H CA 2.495 58.380 56.048 -0.272 0.000 1.285 273 H CB -1.224 28.327 29.762 -0.352 0.000 1.368 273 H HN 0.217 nan 8.280 nan 0.000 0.495 274 P HA -0.165 nan 4.420 nan 0.000 0.216 274 P C 1.954 179.212 177.300 -0.069 0.000 1.153 274 P CA 1.251 64.325 63.100 -0.044 0.000 0.858 274 P CB -0.064 31.586 31.700 -0.082 0.000 0.789 275 I N -1.045 119.483 120.570 -0.071 0.000 2.127 275 I HA -0.219 3.969 4.170 0.031 0.000 0.241 275 I C 2.410 178.552 176.117 0.041 0.000 1.075 275 I CA 1.616 62.912 61.300 -0.006 0.000 1.334 275 I CB -1.567 36.420 38.000 -0.022 0.000 1.040 275 I HN -0.026 nan 8.210 nan 0.000 0.405 276 I N 0.242 120.784 120.570 -0.047 0.000 2.179 276 I HA -0.336 3.853 4.170 0.031 0.000 0.242 276 I C 2.779 178.848 176.117 -0.080 0.000 1.088 276 I CA 1.412 62.709 61.300 -0.005 0.000 1.357 276 I CB -0.446 37.443 38.000 -0.185 0.000 1.051 276 I HN 0.362 nan 8.210 nan 0.000 0.409 277 Q N 0.864 120.523 119.800 -0.234 0.000 2.030 277 Q HA -0.264 4.094 4.340 0.031 0.000 0.204 277 Q C 1.665 177.661 176.000 -0.008 0.000 0.986 277 Q CA 2.143 57.845 55.803 -0.169 0.000 0.843 277 Q CB 0.029 28.631 28.738 -0.227 0.000 0.904 277 Q HN 0.454 nan 8.270 nan 0.000 0.420 278 D N -0.398 120.009 120.400 0.012 0.000 2.183 278 D HA -0.106 4.553 4.640 0.031 0.000 0.203 278 D C 1.516 177.815 176.300 -0.002 0.000 0.969 278 D CA 0.585 54.599 54.000 0.023 0.000 0.842 278 D CB -0.285 40.543 40.800 0.048 0.000 0.957 278 D HN 0.260 nan 8.370 nan 0.000 0.484 279 F N 2.018 121.895 119.950 -0.121 0.000 2.113 279 F HA -0.101 4.444 4.527 0.030 0.000 0.297 279 F C 2.104 177.724 175.800 -0.300 0.000 1.103 279 F CA 1.345 59.220 58.000 -0.208 0.000 1.248 279 F CB 0.084 38.878 39.000 -0.343 0.000 0.999 279 F HN -0.143 nan 8.300 nan 0.000 0.475 280 E N 0.360 120.401 120.200 -0.264 0.000 2.110 280 E HA -0.190 4.178 4.350 0.031 0.000 0.193 280 E C 2.373 178.785 176.600 -0.313 0.000 0.988 280 E CA 0.881 56.990 56.400 -0.485 0.000 0.804 280 E CB -0.455 28.680 29.700 -0.941 0.000 0.745 280 E HN 0.510 nan 8.360 nan 0.000 0.458 281 A N 1.747 124.392 122.820 -0.293 0.000 1.908 281 A HA -0.239 4.100 4.320 0.031 0.000 0.218 281 A C 1.911 179.229 177.584 -0.443 0.000 1.181 281 A CA 1.481 53.266 52.037 -0.419 0.000 0.627 281 A CB -0.763 17.910 19.000 -0.544 0.000 0.818 281 A HN 0.285 nan 8.150 nan 0.000 0.445 282 H N -0.924 117.894 119.070 -0.421 0.000 2.421 282 H HA -0.045 4.529 4.556 0.031 0.000 0.298 282 H C 2.400 177.530 175.328 -0.330 0.000 1.087 282 H CA 1.825 57.594 56.048 -0.465 0.000 1.330 282 H CB 0.089 29.507 29.762 -0.574 0.000 1.388 282 H HN 0.363 nan 8.280 nan 0.000 0.526 283 R N 0.418 120.822 120.500 -0.159 0.000 2.062 283 R HA 0.071 4.430 4.340 0.031 0.000 0.226 283 R C 2.533 178.869 176.300 0.060 0.000 1.125 283 R CA 1.095 57.184 56.100 -0.019 0.000 0.966 283 R CB -0.594 29.790 30.300 0.139 0.000 0.861 283 R HN 0.218 nan 8.270 nan 0.000 0.433 284 A N 0.123 123.011 122.820 0.112 0.000 2.019 284 A HA -0.041 4.297 4.320 0.031 0.000 0.219 284 A C 1.334 178.901 177.584 -0.030 0.000 1.164 284 A CA 1.139 53.239 52.037 0.105 0.000 0.644 284 A CB -0.230 18.852 19.000 0.137 0.000 0.805 284 A HN 0.231 nan 8.150 nan 0.000 0.449 285 L N -1.198 119.946 121.223 -0.131 0.000 3.141 285 L HA 0.288 4.646 4.340 0.031 0.000 0.267 285 L C 1.957 178.807 176.870 -0.033 0.000 1.281 285 L CA 0.167 54.911 54.840 -0.160 0.000 1.037 285 L CB 0.240 42.079 42.059 -0.368 0.000 1.407 285 L HN 0.325 nan 8.230 nan 0.000 0.566 286 A N 0.299 123.140 122.820 0.034 0.000 1.908 286 A HA -0.238 4.101 4.320 0.031 0.000 0.218 286 A C 1.913 179.593 177.584 0.161 0.000 1.181 286 A CA 1.575 53.672 52.037 0.100 0.000 0.627 286 A CB -0.589 18.458 19.000 0.078 0.000 0.818 286 A HN 0.717 nan 8.150 nan 0.000 0.445 287 W N 0.990 122.295 121.300 0.009 0.000 2.355 287 W HA -0.165 4.514 4.660 0.030 0.000 0.309 287 W C 1.860 178.410 176.519 0.051 0.000 1.206 287 W CA 2.111 59.468 57.345 0.020 0.000 1.284 287 W CB -0.190 29.275 29.460 0.009 0.000 1.145 287 W HN 0.401 nan 8.180 nan 0.000 0.502 288 E N -0.461 119.784 120.200 0.074 0.000 2.051 288 E HA -0.217 4.151 4.350 0.031 0.000 0.192 288 E C 1.960 178.486 176.600 -0.123 0.000 0.991 288 E CA 1.852 58.178 56.400 -0.122 0.000 0.799 288 E CB -1.104 28.516 29.700 -0.134 0.000 0.748 288 E HN 0.315 nan 8.360 nan 0.000 0.449 289 F N 0.821 120.669 119.950 -0.171 0.000 2.171 289 F HA -0.183 4.363 4.527 0.031 0.000 0.300 289 F C 2.103 177.873 175.800 -0.050 0.000 1.090 289 F CA 1.338 59.283 58.000 -0.091 0.000 1.293 289 F CB -0.057 38.919 39.000 -0.041 0.000 1.013 289 F HN -0.097 nan 8.300 nan 0.000 0.486 290 S N -0.430 115.236 115.700 -0.057 0.000 2.406 290 S HA -0.068 4.420 4.470 0.031 0.000 0.224 290 S C 1.671 176.068 174.600 -0.339 0.000 1.030 290 S CA 1.070 59.169 58.200 -0.168 0.000 0.958 290 S CB -0.122 63.037 63.200 -0.068 0.000 0.811 290 S HN 0.390 nan 8.310 nan 0.000 0.489 291 E N 0.406 120.278 120.200 -0.547 0.000 2.364 291 E HA 0.106 4.474 4.350 0.031 0.000 0.196 291 E C 0.094 176.042 176.600 -1.087 0.000 0.990 291 E CA 0.594 56.496 56.400 -0.830 0.000 0.886 291 E CB 0.108 29.116 29.700 -1.152 0.000 0.866 291 E HN 0.551 nan 8.360 nan 0.000 0.493 292 H N -0.300 118.502 119.070 -0.447 0.000 2.790 292 H HA 0.113 4.687 4.556 0.031 0.000 0.232 292 H C 1.160 176.370 175.328 -0.195 0.000 1.313 292 H CA -0.230 55.638 56.048 -0.299 0.000 1.011 292 H CB 0.131 29.690 29.762 -0.339 0.000 2.105 292 H HN 0.193 nan 8.280 nan 0.000 0.580 293 H N 1.963 120.870 119.070 -0.270 0.000 2.252 293 H HA -0.146 4.429 4.556 0.031 0.000 0.292 293 H C 0.483 175.723 175.328 -0.147 0.000 1.082 293 H CA 2.147 58.011 56.048 -0.307 0.000 1.229 293 H CB 0.358 29.828 29.762 -0.487 0.000 1.353 293 H HN 0.315 nan 8.280 nan 0.000 0.488 294 D N 0.365 120.803 120.400 0.063 0.000 2.309 294 D HA -0.090 4.569 4.640 0.031 0.000 0.212 294 D C 1.886 178.190 176.300 0.008 0.000 0.968 294 D CA 0.719 54.750 54.000 0.051 0.000 0.882 294 D CB -0.318 40.517 40.800 0.058 0.000 0.918 294 D HN 0.612 nan 8.370 nan 0.000 0.503 295 E N -0.285 119.926 120.200 0.018 0.000 2.481 295 E HA 0.087 4.455 4.350 0.031 0.000 0.195 295 E C 0.416 177.058 176.600 0.070 0.000 1.047 295 E CA -0.097 56.331 56.400 0.047 0.000 0.867 295 E CB 0.451 30.195 29.700 0.073 0.000 0.858 295 E HN 0.293 nan 8.360 nan 0.000 0.513 296 I N 1.996 122.590 120.570 0.040 0.000 2.471 296 I HA 0.070 4.259 4.170 0.031 0.000 0.286 296 I C 0.580 176.735 176.117 0.063 0.000 1.079 296 I CA -0.731 60.633 61.300 0.106 0.000 1.398 296 I CB 0.782 38.796 38.000 0.024 0.000 1.403 296 I HN -0.008 nan 8.210 nan 0.000 0.530 297 A N 8.636 131.515 122.820 0.098 0.000 2.609 297 A HA 0.027 4.365 4.320 0.031 0.000 0.232 297 A C -1.426 176.186 177.584 0.047 0.000 1.041 297 A CA -0.582 51.490 52.037 0.058 0.000 0.753 297 A CB -0.453 18.579 19.000 0.054 0.000 0.966 297 A HN 0.609 nan 8.150 nan 0.000 0.510 298 P HA -0.279 nan 4.420 nan 0.000 0.216 298 P C 1.677 179.002 177.300 0.042 0.000 1.167 298 P CA 2.306 65.425 63.100 0.032 0.000 0.933 298 P CB -0.141 31.576 31.700 0.029 0.000 0.793 299 M N -2.273 117.357 119.600 0.049 0.000 2.080 299 M HA -0.153 4.345 4.480 0.031 0.000 0.260 299 M C 2.193 178.535 176.300 0.070 0.000 1.068 299 M CA 1.630 56.965 55.300 0.057 0.000 1.109 299 M CB -1.198 31.437 32.600 0.057 0.000 1.342 299 M HN -0.036 nan 8.290 nan 0.000 0.405 300 L N 0.596 121.871 121.223 0.087 0.000 2.046 300 L HA -0.156 4.202 4.340 0.031 0.000 0.208 300 L C 2.522 179.428 176.870 0.061 0.000 1.077 300 L CA 1.883 56.784 54.840 0.103 0.000 0.747 300 L CB -0.801 41.355 42.059 0.162 0.000 0.896 300 L HN 0.190 nan 8.230 nan 0.000 0.432 301 R N -0.620 119.905 120.500 0.042 0.000 2.091 301 R HA -0.175 4.184 4.340 0.031 0.000 0.238 301 R C 2.153 178.495 176.300 0.070 0.000 1.136 301 R CA 1.508 57.607 56.100 -0.001 0.000 0.959 301 R CB -0.383 29.867 30.300 -0.083 0.000 0.856 301 R HN 0.531 nan 8.270 nan 0.000 0.437 302 A N 0.166 123.028 122.820 0.069 0.000 1.898 302 A HA -0.170 4.169 4.320 0.031 0.000 0.216 302 A C 2.158 179.795 177.584 0.088 0.000 1.181 302 A CA 1.889 53.977 52.037 0.086 0.000 0.620 302 A CB -0.643 18.397 19.000 0.067 0.000 0.819 302 A HN 0.595 nan 8.150 nan 0.000 0.442 303 S N -0.254 115.488 115.700 0.069 0.000 2.406 303 S HA -0.009 4.480 4.470 0.031 0.000 0.228 303 S C 1.879 176.506 174.600 0.044 0.000 1.020 303 S CA 1.210 59.445 58.200 0.059 0.000 0.965 303 S CB -0.616 62.619 63.200 0.059 0.000 0.798 303 S HN 0.419 nan 8.310 nan 0.000 0.488 304 L N 1.375 122.596 121.223 -0.003 0.000 2.056 304 L HA -0.062 4.296 4.340 0.031 0.000 0.207 304 L C 2.475 179.445 176.870 0.167 0.000 1.078 304 L CA 1.486 56.240 54.840 -0.143 0.000 0.749 304 L CB -0.681 41.163 42.059 -0.359 0.000 0.901 304 L HN 0.213 nan 8.230 nan 0.000 0.433 305 D N 0.369 120.930 120.400 0.269 0.000 2.123 305 D HA -0.181 4.477 4.640 0.031 0.000 0.196 305 D C 2.146 178.556 176.300 0.183 0.000 0.992 305 D CA 1.571 55.769 54.000 0.330 0.000 0.833 305 D CB -0.031 40.949 40.800 0.300 0.000 0.954 305 D HN 0.314 nan 8.370 nan 0.000 0.455 306 A N -0.112 122.788 122.820 0.133 0.000 2.168 306 A HA -0.035 4.304 4.320 0.031 0.000 0.215 306 A C 1.794 179.420 177.584 0.069 0.000 1.152 306 A CA 1.713 53.802 52.037 0.087 0.000 0.716 306 A CB -0.278 18.764 19.000 0.070 0.000 0.794 306 A HN 0.322 nan 8.150 nan 0.000 0.465 307 T N -3.140 111.475 114.554 0.101 0.000 3.200 307 T HA 0.236 4.604 4.350 0.031 0.000 0.284 307 T C 1.112 175.745 174.700 -0.112 0.000 1.009 307 T CA 0.523 62.664 62.100 0.067 0.000 0.907 307 T CB -0.367 68.574 68.868 0.122 0.000 1.120 307 T HN 0.568 nan 8.240 nan 0.000 0.534 308 V N -1.073 118.699 119.914 -0.236 0.000 2.867 308 V HA 0.243 4.381 4.120 0.031 0.000 0.260 308 V C 2.130 178.020 176.094 -0.340 0.000 1.099 308 V CA 1.599 63.539 62.300 -0.599 0.000 1.122 308 V CB -1.228 30.424 31.823 -0.285 0.000 0.708 308 V HN 0.517 nan 8.190 nan 0.000 0.490 309 G N -0.122 108.585 108.800 -0.155 0.000 3.042 309 G HA2 0.290 4.268 3.960 0.031 0.000 0.212 309 G HA3 0.290 4.268 3.960 0.031 0.000 0.212 309 G C 0.516 175.410 174.900 -0.010 0.000 1.166 309 G CA -0.461 44.597 45.100 -0.070 0.000 0.767 309 G HN 0.502 nan 8.290 nan 0.000 0.546 310 L N 2.371 123.603 121.223 0.015 0.000 2.490 310 L HA 0.222 4.580 4.340 0.031 0.000 0.274 310 L C 1.061 178.087 176.870 0.261 0.000 1.201 310 L CA -0.062 54.868 54.840 0.150 0.000 0.869 310 L CB 0.575 42.791 42.059 0.261 0.000 1.123 310 L HN 0.138 nan 8.230 nan 0.000 0.484 311 T N -0.471 114.178 114.554 0.158 0.000 2.929 311 T HA 0.354 4.722 4.350 0.031 0.000 0.284 311 T C -1.987 172.660 174.700 -0.087 0.000 1.014 311 T CA -2.100 60.071 62.100 0.118 0.000 1.051 311 T CB 1.921 70.815 68.868 0.042 0.000 1.028 311 T HN 0.277 nan 8.240 nan 0.000 0.485 312 P HA -0.096 nan 4.420 nan 0.000 0.216 312 P C 1.477 178.696 177.300 -0.135 0.000 1.150 312 P CA 1.032 63.986 63.100 -0.243 0.000 0.843 312 P CB 0.145 31.857 31.700 0.020 0.000 0.787 313 K N 0.651 121.009 120.400 -0.071 0.000 2.002 313 K HA -0.200 4.138 4.320 0.031 0.000 0.209 313 K C 2.103 178.654 176.600 -0.083 0.000 1.048 313 K CA 1.849 58.099 56.287 -0.060 0.000 0.930 313 K CB -0.298 32.182 32.500 -0.032 0.000 0.714 313 K HN 0.180 nan 8.250 nan 0.000 0.438 314 E N -0.700 119.456 120.200 -0.072 0.000 2.274 314 E HA -0.227 4.142 4.350 0.031 0.000 0.194 314 E C 1.913 178.456 176.600 -0.094 0.000 0.996 314 E CA 0.753 57.112 56.400 -0.068 0.000 0.840 314 E CB -0.419 29.260 29.700 -0.034 0.000 0.772 314 E HN 0.495 nan 8.360 nan 0.000 0.491 315 Y N 2.349 122.447 120.300 -0.337 0.000 2.220 315 Y HA -0.101 4.468 4.550 0.031 0.000 0.291 315 Y C 1.556 177.272 175.900 -0.306 0.000 1.129 315 Y CA 1.810 59.643 58.100 -0.445 0.000 1.161 315 Y CB -0.109 37.721 38.460 -1.049 0.000 0.997 315 Y HN -0.094 nan 8.280 nan 0.000 0.522 316 D N 0.239 120.424 120.400 -0.358 0.000 2.117 316 D HA -0.173 4.486 4.640 0.031 0.000 0.197 316 D C 1.999 178.133 176.300 -0.277 0.000 0.987 316 D CA 1.632 55.411 54.000 -0.367 0.000 0.829 316 D CB -0.275 40.415 40.800 -0.183 0.000 0.961 316 D HN 0.434 nan 8.370 nan 0.000 0.460 317 E N 1.028 121.112 120.200 -0.193 0.000 2.077 317 E HA -0.106 4.262 4.350 0.031 0.000 0.193 317 E C 1.881 178.383 176.600 -0.164 0.000 0.989 317 E CA 1.406 57.719 56.400 -0.145 0.000 0.800 317 E CB -0.360 29.279 29.700 -0.101 0.000 0.746 317 E HN 0.156 nan 8.360 nan 0.000 0.452 318 A N 0.844 123.549 122.820 -0.192 0.000 1.883 318 A HA -0.207 4.132 4.320 0.031 0.000 0.217 318 A C 2.241 179.691 177.584 -0.225 0.000 1.186 318 A CA 1.813 53.739 52.037 -0.186 0.000 0.624 318 A CB -0.534 18.363 19.000 -0.172 0.000 0.822 318 A HN 0.238 nan 8.150 nan 0.000 0.444 319 R N -0.671 119.636 120.500 -0.323 0.000 2.120 319 R HA -0.103 4.255 4.340 0.031 0.000 0.234 319 R C 2.415 178.595 176.300 -0.200 0.000 1.123 319 R CA 1.425 57.345 56.100 -0.299 0.000 0.975 319 R CB -0.281 29.770 30.300 -0.414 0.000 0.866 319 R HN 0.552 nan 8.270 nan 0.000 0.446 320 R N 0.501 120.894 120.500 -0.178 0.000 2.073 320 R HA -0.073 4.285 4.340 0.031 0.000 0.234 320 R C 2.315 178.550 176.300 -0.108 0.000 1.134 320 R CA 1.387 57.411 56.100 -0.125 0.000 0.952 320 R CB -0.448 29.788 30.300 -0.107 0.000 0.850 320 R HN 0.200 nan 8.270 nan 0.000 0.433 321 I N 0.543 121.045 120.570 -0.113 0.000 2.208 321 I HA -0.202 3.986 4.170 0.031 0.000 0.245 321 I C 2.617 178.674 176.117 -0.100 0.000 1.097 321 I CA 1.529 62.772 61.300 -0.096 0.000 1.363 321 I CB -0.861 37.082 38.000 -0.095 0.000 1.051 321 I HN 0.345 nan 8.210 nan 0.000 0.413 322 G N 0.846 109.573 108.800 -0.123 0.000 2.476 322 G HA2 -0.263 3.716 3.960 0.031 0.000 0.218 322 G HA3 -0.263 3.716 3.960 0.031 0.000 0.218 322 G C 1.815 176.655 174.900 -0.100 0.000 1.164 322 G CA 0.685 45.711 45.100 -0.122 0.000 0.768 322 G HN 0.307 nan 8.290 nan 0.000 0.560 323 R N -0.188 120.252 120.500 -0.099 0.000 2.073 323 R HA 0.024 4.383 4.340 0.031 0.000 0.234 323 R C 2.839 179.103 176.300 -0.060 0.000 1.134 323 R CA 1.133 57.186 56.100 -0.079 0.000 0.952 323 R CB -0.307 29.948 30.300 -0.076 0.000 0.850 323 R HN 0.258 nan 8.270 nan 0.000 0.433 324 R N -0.191 120.273 120.500 -0.061 0.000 2.096 324 R HA -0.152 4.207 4.340 0.031 0.000 0.240 324 R C 2.413 178.690 176.300 -0.039 0.000 1.139 324 R CA 1.573 57.644 56.100 -0.048 0.000 0.952 324 R CB -0.695 29.573 30.300 -0.053 0.000 0.854 324 R HN 0.385 nan 8.270 nan 0.000 0.436 325 G N 0.916 109.686 108.800 -0.050 0.000 2.491 325 G HA2 -0.298 3.680 3.960 0.031 0.000 0.218 325 G HA3 -0.298 3.680 3.960 0.031 0.000 0.218 325 G C 1.364 176.262 174.900 -0.003 0.000 1.180 325 G CA 0.821 45.897 45.100 -0.041 0.000 0.774 325 G HN 0.299 nan 8.290 nan 0.000 0.562 326 R N -0.173 120.320 120.500 -0.011 0.000 2.073 326 R HA -0.018 4.340 4.340 0.031 0.000 0.234 326 R C 2.665 178.986 176.300 0.035 0.000 1.134 326 R CA 1.235 57.345 56.100 0.017 0.000 0.952 326 R CB -0.387 29.890 30.300 -0.038 0.000 0.850 326 R HN 0.319 nan 8.270 nan 0.000 0.433 327 R N 1.484 121.989 120.500 0.008 0.000 2.091 327 R HA -0.174 4.184 4.340 0.031 0.000 0.238 327 R C 1.592 177.914 176.300 0.038 0.000 1.136 327 R CA 1.820 57.931 56.100 0.017 0.000 0.959 327 R CB 0.002 30.301 30.300 -0.002 0.000 0.856 327 R HN 0.296 nan 8.270 nan 0.000 0.437 328 E N -0.078 120.140 120.200 0.031 0.000 2.371 328 E HA -0.113 4.256 4.350 0.031 0.000 0.194 328 E C 1.683 178.325 176.600 0.070 0.000 1.012 328 E CA 0.250 56.672 56.400 0.036 0.000 0.860 328 E CB 0.137 29.841 29.700 0.007 0.000 0.811 328 E HN 0.228 nan 8.360 nan 0.000 0.502 329 L N 0.359 121.648 121.223 0.109 0.000 2.072 329 L HA 0.066 4.424 4.340 0.031 0.000 0.205 329 L C 2.148 179.175 176.870 0.262 0.000 1.079 329 L CA 1.887 56.837 54.840 0.183 0.000 0.752 329 L CB -0.793 41.422 42.059 0.259 0.000 0.906 329 L HN 0.046 nan 8.230 nan 0.000 0.436 330 G N -0.874 108.080 108.800 0.257 0.000 2.475 330 G HA2 -0.274 3.705 3.960 0.031 0.000 0.220 330 G HA3 -0.274 3.705 3.960 0.031 0.000 0.220 330 G C 1.398 176.449 174.900 0.252 0.000 1.125 330 G CA 0.946 46.227 45.100 0.302 0.000 0.755 330 G HN 0.568 nan 8.290 nan 0.000 0.565 331 E N -0.115 120.174 120.200 0.148 0.000 2.106 331 E HA -0.062 4.307 4.350 0.031 0.000 0.192 331 E C 2.632 179.276 176.600 0.072 0.000 0.984 331 E CA 0.736 57.194 56.400 0.096 0.000 0.806 331 E CB -0.102 29.632 29.700 0.056 0.000 0.750 331 E HN 0.310 nan 8.360 nan 0.000 0.458 332 V N 0.668 120.599 119.914 0.030 0.000 2.568 332 V HA -0.220 3.918 4.120 0.031 0.000 0.253 332 V C 1.523 177.520 176.094 -0.161 0.000 1.072 332 V CA 1.492 63.735 62.300 -0.096 0.000 1.084 332 V CB -0.479 31.230 31.823 -0.191 0.000 0.676 332 V HN 0.236 nan 8.190 nan 0.000 0.469 333 F N 0.037 120.018 119.950 0.053 0.000 2.804 333 F HA 0.066 4.593 4.527 0.001 0.000 0.303 333 F C 2.096 177.917 175.800 0.034 0.000 1.154 333 F CA 0.360 58.385 58.000 0.041 0.000 1.401 333 F CB -0.209 38.822 39.000 0.053 0.000 1.106 333 F HN 0.241 nan 8.300 nan 0.000 0.568 334 E N -0.213 120.079 120.200 0.154 0.000 2.152 334 E HA -0.083 4.285 4.350 0.031 0.000 0.192 334 E C 2.403 179.047 176.600 0.073 0.000 0.983 334 E CA 0.979 57.441 56.400 0.105 0.000 0.818 334 E CB -0.212 29.530 29.700 0.070 0.000 0.758 334 E HN 0.462 nan 8.360 nan 0.000 0.467 335 G N 1.127 109.955 108.800 0.047 0.000 2.833 335 G HA2 0.116 4.094 3.960 0.031 0.000 0.210 335 G HA3 0.116 4.094 3.960 0.031 0.000 0.210 335 G C 0.507 175.421 174.900 0.024 0.000 1.139 335 G CA 0.278 45.393 45.100 0.025 0.000 0.771 335 G HN 0.139 nan 8.290 nan 0.000 0.535 336 V N -3.032 116.904 119.914 0.038 0.000 2.914 336 V HA 0.550 4.688 4.120 0.031 0.000 0.314 336 V C -0.033 176.151 176.094 0.150 0.000 1.084 336 V CA -0.849 61.475 62.300 0.040 0.000 0.963 336 V CB 2.176 33.976 31.823 -0.039 0.000 1.025 336 V HN -0.064 nan 8.190 nan 0.000 0.432 337 D N 1.431 121.894 120.400 0.106 0.000 2.213 337 D HA 0.122 4.781 4.640 0.031 0.000 0.205 337 D C 0.769 177.120 176.300 0.084 0.000 0.961 337 D CA 1.975 56.045 54.000 0.116 0.000 0.853 337 D CB 0.975 41.823 40.800 0.081 0.000 0.967 337 D HN 0.829 nan 8.370 nan 0.000 0.496 338 V N -2.778 117.184 119.914 0.079 0.000 3.226 338 V HA 0.539 4.677 4.120 0.031 0.000 0.304 338 V C -1.340 174.778 176.094 0.039 0.000 1.336 338 V CA -1.182 61.191 62.300 0.120 0.000 1.066 338 V CB 2.380 34.146 31.823 -0.096 0.000 1.087 338 V HN -0.161 nan 8.190 nan 0.000 0.451 339 L N 1.630 122.851 121.223 -0.002 0.000 2.342 339 L HA 0.767 5.126 4.340 0.031 0.000 0.271 339 L C -1.205 175.568 176.870 -0.162 0.000 1.008 339 L CA -0.772 53.983 54.840 -0.142 0.000 0.818 339 L CB 1.940 43.852 42.059 -0.246 0.000 1.296 339 L HN 0.670 nan 8.230 nan 0.000 0.427 340 L N 1.590 122.718 121.223 -0.158 0.000 2.381 340 L HA 0.795 5.153 4.340 0.031 0.000 0.274 340 L C -0.424 176.325 176.870 -0.202 0.000 0.988 340 L CA 0.439 55.186 54.840 -0.156 0.000 0.824 340 L CB 1.931 43.925 42.059 -0.107 0.000 1.263 340 L HN 0.688 nan 8.230 nan 0.000 0.410 341 T N 2.244 116.666 114.554 -0.220 0.000 2.645 341 T HA 0.501 4.870 4.350 0.031 0.000 0.300 341 T C -1.080 173.469 174.700 -0.251 0.000 1.210 341 T CA -0.406 61.515 62.100 -0.298 0.000 1.034 341 T CB 0.306 69.100 68.868 -0.124 0.000 1.537 341 T HN 0.324 nan 8.240 nan 0.000 0.492 342 Y N 0.785 121.052 120.300 -0.055 0.000 2.379 342 Y HA 0.312 4.883 4.550 0.035 0.000 0.337 342 Y C 1.835 177.714 175.900 -0.035 0.000 1.238 342 Y CA -0.127 57.899 58.100 -0.123 0.000 1.405 342 Y CB 0.691 38.926 38.460 -0.375 0.000 1.310 342 Y HN 0.469 nan 8.280 nan 0.000 0.569 343 S N 0.361 116.134 115.700 0.122 0.000 2.512 343 S HA 0.516 5.004 4.470 0.031 0.000 0.216 343 S C 0.124 174.757 174.600 0.056 0.000 1.006 343 S CA 0.286 58.531 58.200 0.076 0.000 0.915 343 S CB 0.287 63.500 63.200 0.023 0.000 0.824 343 S HN 0.734 nan 8.310 nan 0.000 0.497 344 A N 0.936 123.784 122.820 0.046 0.000 2.540 344 A HA 0.622 4.961 4.320 0.031 0.000 0.291 344 A C -2.740 174.801 177.584 -0.073 0.000 1.083 344 A CA -0.908 51.156 52.037 0.045 0.000 0.650 344 A CB -0.133 18.867 19.000 0.000 0.000 1.292 344 A HN -0.070 nan 8.150 nan 0.000 0.435 345 P HA 0.188 nan 4.420 nan 0.000 0.219 345 P C 0.877 178.089 177.300 -0.148 0.000 1.150 345 P CA 1.960 65.005 63.100 -0.092 0.000 0.814 345 P CB 0.291 32.098 31.700 0.178 0.000 0.787 346 G N -2.192 106.616 108.800 0.013 0.000 2.435 346 G HA2 0.281 4.259 3.960 0.031 0.000 0.228 346 G HA3 0.281 4.259 3.960 0.031 0.000 0.228 346 G C -1.044 173.884 174.900 0.048 0.000 1.198 346 G CA -0.025 45.065 45.100 -0.016 0.000 0.948 346 G HN 0.042 nan 8.290 nan 0.000 0.487 347 T N -0.436 114.088 114.554 -0.049 0.000 2.898 347 T HA 0.587 4.955 4.350 0.031 0.000 0.301 347 T C 0.852 175.344 174.700 -0.345 0.000 1.049 347 T CA 0.674 62.694 62.100 -0.133 0.000 1.095 347 T CB 1.119 69.898 68.868 -0.149 0.000 0.976 347 T HN 1.917 nan 8.240 nan 0.000 0.539 348 A N 3.856 126.305 122.820 -0.618 0.000 2.565 348 A HA 0.406 4.744 4.320 0.031 0.000 0.237 348 A C -2.101 175.271 177.584 -0.354 0.000 1.053 348 A CA -0.987 50.425 52.037 -1.042 0.000 0.755 348 A CB -0.953 17.657 19.000 -0.649 0.000 0.980 348 A HN 0.730 nan 8.150 nan 0.000 0.506 349 P HA 0.326 nan 4.420 nan 0.000 0.271 349 P C 0.010 177.315 177.300 0.009 0.000 1.218 349 P CA 0.169 63.239 63.100 -0.049 0.000 0.780 349 P CB 0.753 32.426 31.700 -0.044 0.000 0.901 350 A N 3.111 125.872 122.820 -0.099 0.000 2.507 350 A HA 0.011 4.350 4.320 0.031 0.000 0.235 350 A C 1.490 178.946 177.584 -0.213 0.000 1.070 350 A CA 0.262 52.034 52.037 -0.441 0.000 0.768 350 A CB 0.048 18.820 19.000 -0.379 0.000 1.011 350 A HN 0.461 nan 8.150 nan 0.000 0.502 351 K N 1.456 121.729 120.400 -0.211 0.000 2.097 351 K HA -0.141 4.198 4.320 0.031 0.000 0.206 351 K C 2.185 178.739 176.600 -0.076 0.000 1.049 351 K CA 1.523 57.751 56.287 -0.097 0.000 0.933 351 K CB -0.663 31.793 32.500 -0.074 0.000 0.717 351 K HN 0.808 nan 8.250 nan 0.000 0.442 352 A N 1.432 124.195 122.820 -0.095 0.000 2.024 352 A HA -0.126 4.213 4.320 0.031 0.000 0.220 352 A C 2.131 179.689 177.584 -0.044 0.000 1.164 352 A CA 1.109 53.108 52.037 -0.063 0.000 0.643 352 A CB -0.605 18.354 19.000 -0.068 0.000 0.806 352 A HN 0.211 nan 8.150 nan 0.000 0.451 353 L N -1.656 119.539 121.223 -0.047 0.000 2.456 353 L HA 0.006 4.364 4.340 0.031 0.000 0.224 353 L C 1.678 178.544 176.870 -0.008 0.000 1.148 353 L CA 0.433 55.259 54.840 -0.023 0.000 0.825 353 L CB -0.553 41.494 42.059 -0.020 0.000 0.937 353 L HN 0.586 nan 8.230 nan 0.000 0.450 354 A N 0.186 123.000 122.820 -0.011 0.000 2.791 354 A HA -0.207 4.131 4.320 0.031 0.000 0.292 354 A C 0.539 178.133 177.584 0.018 0.000 1.487 354 A CA 0.928 52.967 52.037 0.002 0.000 0.760 354 A CB -1.793 17.209 19.000 0.003 0.000 1.031 354 A HN 0.388 nan 8.150 nan 0.000 0.503 355 S N -1.463 114.251 115.700 0.024 0.000 2.548 355 S HA 0.652 5.141 4.470 0.031 0.000 0.276 355 S C 1.093 175.736 174.600 0.071 0.000 1.129 355 S CA 0.691 58.919 58.200 0.047 0.000 0.931 355 S CB 1.479 64.709 63.200 0.050 0.000 1.068 355 S HN 1.451 nan 8.310 nan 0.000 0.480 356 T N 0.927 115.537 114.554 0.095 0.000 3.067 356 T HA 0.489 4.857 4.350 0.031 0.000 0.261 356 T C 1.093 175.939 174.700 0.244 0.000 1.110 356 T CA 0.532 62.718 62.100 0.144 0.000 1.113 356 T CB -0.590 68.346 68.868 0.113 0.000 0.917 356 T HN 1.823 nan 8.240 nan 0.000 0.499 357 G N 0.932 109.849 108.800 0.196 0.000 2.742 357 G HA2 0.085 4.063 3.960 0.031 0.000 0.686 357 G HA3 0.085 4.063 3.960 0.031 0.000 0.686 357 G C -1.342 173.664 174.900 0.176 0.000 1.220 357 G CA -0.650 44.602 45.100 0.255 0.000 0.783 357 G HN 0.360 nan 8.290 nan 0.000 0.646 358 D N 2.062 122.561 120.400 0.165 0.000 2.371 358 D HA 0.392 5.050 4.640 0.031 0.000 0.256 358 D C -0.759 175.619 176.300 0.129 0.000 1.193 358 D CA -1.700 52.375 54.000 0.124 0.000 0.881 358 D CB 1.310 42.184 40.800 0.123 0.000 1.143 358 D HN 0.163 nan 8.370 nan 0.000 0.473 359 P HA 0.052 nan 4.420 nan 0.000 0.249 359 P C 0.715 178.053 177.300 0.063 0.000 1.544 359 P CA -0.060 63.075 63.100 0.058 0.000 0.932 359 P CB -0.166 31.531 31.700 -0.006 0.000 1.524 360 R N -0.824 119.723 120.500 0.079 0.000 2.193 360 R HA -0.123 4.236 4.340 0.031 0.000 0.229 360 R C 0.730 177.068 176.300 0.064 0.000 1.110 360 R CA 1.296 57.455 56.100 0.098 0.000 0.988 360 R CB -1.240 29.084 30.300 0.039 0.000 0.871 360 R HN 0.195 nan 8.270 nan 0.000 0.458 361 Y N 0.500 120.927 120.300 0.211 0.000 2.457 361 Y HA 0.261 4.828 4.550 0.029 0.000 0.263 361 Y C 1.305 177.394 175.900 0.314 0.000 1.164 361 Y CA -0.132 58.110 58.100 0.236 0.000 1.274 361 Y CB 0.274 38.862 38.460 0.214 0.000 1.097 361 Y HN 0.171 nan 8.280 nan 0.000 0.523 362 N N -0.089 118.801 118.700 0.317 0.000 2.516 362 N HA -0.008 4.750 4.740 0.031 0.000 0.197 362 N C 1.914 177.505 175.510 0.136 0.000 1.064 362 N CA 0.322 53.552 53.050 0.299 0.000 0.866 362 N CB -0.106 38.484 38.487 0.172 0.000 1.255 362 N HN 0.379 nan 8.380 nan 0.000 0.447 363 R N 1.522 121.970 120.500 -0.086 0.000 2.103 363 R HA -0.102 4.256 4.340 0.031 0.000 0.242 363 R C 2.108 178.213 176.300 -0.325 0.000 1.142 363 R CA 1.214 57.050 56.100 -0.441 0.000 0.960 363 R CB -0.910 28.786 30.300 -1.006 0.000 0.858 363 R HN 0.090 nan 8.270 nan 0.000 0.439 364 L N 0.800 121.867 121.223 -0.260 0.000 2.013 364 L HA -0.122 4.237 4.340 0.031 0.000 0.212 364 L C 1.980 178.634 176.870 -0.359 0.000 1.073 364 L CA 1.651 56.267 54.840 -0.374 0.000 0.753 364 L CB -0.639 41.052 42.059 -0.613 0.000 0.890 364 L HN 0.310 nan 8.230 nan 0.000 0.432 365 W N -0.619 120.768 121.300 0.145 0.000 2.402 365 W HA -0.113 4.568 4.660 0.036 0.000 0.286 365 W C 2.395 178.979 176.519 0.109 0.000 1.221 365 W CA 1.027 58.454 57.345 0.136 0.000 1.257 365 W CB -1.159 28.385 29.460 0.139 0.000 1.120 365 W HN 0.050 nan 8.180 nan 0.000 0.551 366 T N 1.327 116.021 114.554 0.233 0.000 2.788 366 T HA -0.206 4.162 4.350 0.031 0.000 0.268 366 T C 1.739 176.473 174.700 0.056 0.000 1.044 366 T CA 1.390 63.587 62.100 0.162 0.000 1.139 366 T CB -0.492 68.460 68.868 0.140 0.000 0.867 366 T HN 0.013 nan 8.240 nan 0.000 0.454 367 L N 0.493 121.746 121.223 0.050 0.000 2.131 367 L HA 0.129 4.487 4.340 0.031 0.000 0.206 367 L C 2.118 178.945 176.870 -0.071 0.000 1.087 367 L CA 1.499 56.303 54.840 -0.061 0.000 0.767 367 L CB -0.570 41.480 42.059 -0.014 0.000 0.917 367 L HN 0.106 nan 8.230 nan 0.000 0.441 368 M N -0.664 118.959 119.600 0.039 0.000 2.175 368 M HA 0.093 4.591 4.480 0.031 0.000 0.264 368 M C 1.913 178.302 176.300 0.149 0.000 1.063 368 M CA 1.310 56.670 55.300 0.101 0.000 1.119 368 M CB -1.564 31.187 32.600 0.250 0.000 1.377 368 M HN 0.510 nan 8.290 nan 0.000 0.415 369 G N 0.170 109.108 108.800 0.229 0.000 2.213 369 G HA2 -0.243 3.736 3.960 0.031 0.000 0.236 369 G HA3 -0.243 3.736 3.960 0.031 0.000 0.236 369 G C 0.143 175.376 174.900 0.556 0.000 0.991 369 G CA 0.302 45.640 45.100 0.398 0.000 0.629 369 G HN 0.484 nan 8.290 nan 0.000 0.517 370 N N 2.555 121.545 118.700 0.484 0.000 2.344 370 N HA 0.408 5.166 4.740 0.031 0.000 0.236 370 N C -2.107 173.515 175.510 0.186 0.000 1.279 370 N CA 0.021 53.271 53.050 0.333 0.000 0.882 370 N CB 0.540 39.201 38.487 0.291 0.000 1.110 370 N HN 0.282 nan 8.380 nan 0.000 0.436 371 P HA 0.188 nan 4.420 nan 0.000 0.281 371 P C -0.823 176.478 177.300 0.002 0.000 1.252 371 P CA -0.247 62.865 63.100 0.020 0.000 0.778 371 P CB 0.512 32.198 31.700 -0.024 0.000 0.895 372 C N 3.197 122.498 119.300 0.002 0.000 2.507 372 C HA 0.652 5.130 4.460 0.031 0.000 0.319 372 C C 0.027 174.985 174.990 -0.054 0.000 1.208 372 C CA -0.459 58.533 59.018 -0.043 0.000 1.619 372 C CB 1.746 29.474 27.740 -0.019 0.000 2.230 372 C HN 0.356 nan 8.230 nan 0.000 0.492 373 V N 3.126 123.000 119.914 -0.067 0.000 2.638 373 V HA 0.455 4.594 4.120 0.031 0.000 0.306 373 V C -0.356 175.699 176.094 -0.065 0.000 1.052 373 V CA -0.526 61.734 62.300 -0.067 0.000 0.885 373 V CB 1.802 33.601 31.823 -0.040 0.000 0.999 373 V HN 0.893 nan 8.190 nan 0.000 0.424 374 N N 3.048 121.704 118.700 -0.074 0.000 2.434 374 N HA 0.415 5.173 4.740 0.031 0.000 0.272 374 N C -1.334 174.154 175.510 -0.036 0.000 1.040 374 N CA -0.172 52.848 53.050 -0.051 0.000 0.956 374 N CB 1.869 40.327 38.487 -0.049 0.000 1.108 374 N HN 0.435 nan 8.380 nan 0.000 0.481 375 V N 5.780 125.680 119.914 -0.022 0.000 2.326 375 V HA 0.325 4.464 4.120 0.031 0.000 0.281 375 V C -2.133 173.954 176.094 -0.011 0.000 1.015 375 V CA -1.800 60.492 62.300 -0.015 0.000 0.823 375 V CB 1.399 33.221 31.823 -0.003 0.000 1.009 375 V HN 0.669 nan 8.190 nan 0.000 0.436 376 P HA 0.083 nan 4.420 nan 0.000 0.265 376 P C 0.410 177.700 177.300 -0.018 0.000 1.193 376 P CA 0.491 63.584 63.100 -0.011 0.000 0.765 376 P CB 1.127 32.822 31.700 -0.008 0.000 0.823 377 V N 3.057 122.959 119.914 -0.020 0.000 2.840 377 V HA 0.182 4.321 4.120 0.031 0.000 0.234 377 V C 0.702 176.779 176.094 -0.028 0.000 1.159 377 V CA 1.131 63.417 62.300 -0.022 0.000 1.194 377 V CB -0.429 31.384 31.823 -0.016 0.000 0.971 377 V HN 0.452 nan 8.190 nan 0.000 0.494 378 L N -2.159 119.044 121.223 -0.034 0.000 2.786 378 L HA 0.727 5.085 4.340 0.031 0.000 0.259 378 L C -1.153 175.680 176.870 -0.062 0.000 1.099 378 L CA -1.007 53.808 54.840 -0.042 0.000 0.995 378 L CB 1.307 43.346 42.059 -0.032 0.000 1.580 378 L HN -0.094 nan 8.230 nan 0.000 0.373 379 K N -0.322 120.039 120.400 -0.064 0.000 2.502 379 K HA 0.842 5.180 4.320 0.031 0.000 0.257 379 K C -1.842 174.717 176.600 -0.069 0.000 0.938 379 K CA -0.815 55.420 56.287 -0.087 0.000 0.819 379 K CB 2.942 35.380 32.500 -0.103 0.000 1.333 379 K HN 0.428 nan 8.250 nan 0.000 0.434 380 V N 1.144 121.011 119.914 -0.079 0.000 2.483 380 V HA 0.448 4.587 4.120 0.031 0.000 0.297 380 V C 0.744 176.790 176.094 -0.080 0.000 1.027 380 V CA -0.379 61.881 62.300 -0.066 0.000 0.855 380 V CB 1.296 33.084 31.823 -0.059 0.000 0.995 380 V HN 1.042 nan 8.190 nan 0.000 0.424 381 G N 3.358 112.122 108.800 -0.061 0.000 2.258 381 G HA2 0.026 4.004 3.960 0.031 0.000 0.274 381 G HA3 0.026 4.004 3.960 0.031 0.000 0.274 381 G C 1.255 176.106 174.900 -0.082 0.000 1.021 381 G CA 1.045 46.108 45.100 -0.061 0.000 0.798 381 G HN 2.358 nan 8.290 nan 0.000 0.507 382 G N -2.355 106.399 108.800 -0.077 0.000 2.253 382 G HA2 -0.186 3.793 3.960 0.031 0.000 0.251 382 G HA3 -0.186 3.793 3.960 0.031 0.000 0.251 382 G C 0.340 175.166 174.900 -0.124 0.000 0.998 382 G CA 0.501 45.557 45.100 -0.074 0.000 0.621 382 G HN 1.213 nan 8.290 nan 0.000 0.524 383 L N 1.656 122.773 121.223 -0.177 0.000 2.276 383 L HA 0.450 4.808 4.340 0.031 0.000 0.286 383 L C -1.906 174.845 176.870 -0.199 0.000 1.061 383 L CA -1.861 52.846 54.840 -0.222 0.000 0.807 383 L CB 0.651 42.539 42.059 -0.286 0.000 1.177 383 L HN -0.089 nan 8.230 nan 0.000 0.429 384 P HA 0.228 nan 4.420 nan 0.000 0.269 384 P C -0.593 176.666 177.300 -0.067 0.000 1.215 384 P CA -0.008 62.969 63.100 -0.204 0.000 0.780 384 P CB 0.865 32.382 31.700 -0.307 0.000 0.898 385 I N 1.383 121.928 120.570 -0.042 0.000 2.571 385 I HA 0.486 4.675 4.170 0.031 0.000 0.289 385 I C 0.439 176.559 176.117 0.006 0.000 1.115 385 I CA -0.105 61.197 61.300 0.004 0.000 1.045 385 I CB 1.668 39.663 38.000 -0.009 0.000 1.238 385 I HN 0.444 nan 8.210 nan 0.000 0.424 386 G N 4.809 113.624 108.800 0.026 0.000 2.714 386 G HA2 0.795 4.773 3.960 0.031 0.000 0.292 386 G HA3 0.795 4.773 3.960 0.031 0.000 0.292 386 G C -0.984 173.927 174.900 0.018 0.000 1.308 386 G CA -0.541 44.567 45.100 0.013 0.000 0.964 386 G HN 0.470 nan 8.290 nan 0.000 0.484 387 V N -2.401 117.513 119.914 -0.000 0.000 2.960 387 V HA 0.782 4.921 4.120 0.031 0.000 0.315 387 V C -0.542 175.533 176.094 -0.032 0.000 1.087 387 V CA -1.067 61.224 62.300 -0.015 0.000 0.982 387 V CB 1.627 33.428 31.823 -0.036 0.000 1.039 387 V HN 0.848 nan 8.190 nan 0.000 0.437 388 Q N 1.735 121.502 119.800 -0.055 0.000 2.325 388 Q HA 0.658 5.017 4.340 0.031 0.000 0.262 388 Q C -1.580 174.340 176.000 -0.133 0.000 0.968 388 Q CA -0.598 55.155 55.803 -0.083 0.000 0.877 388 Q CB 2.001 30.695 28.738 -0.075 0.000 1.253 388 Q HN 0.802 nan 8.270 nan 0.000 0.448 389 V N 6.552 126.401 119.914 -0.109 0.000 2.383 389 V HA 0.420 4.558 4.120 0.031 0.000 0.275 389 V C -0.142 175.867 176.094 -0.142 0.000 1.036 389 V CA -0.337 61.898 62.300 -0.108 0.000 0.889 389 V CB 1.070 32.864 31.823 -0.049 0.000 0.985 389 V HN 0.719 nan 8.190 nan 0.000 0.459 390 I N 4.283 124.751 120.570 -0.170 0.000 2.466 390 I HA 0.782 4.971 4.170 0.031 0.000 0.289 390 I C 0.205 176.323 176.117 0.002 0.000 1.026 390 I CA -0.448 60.758 61.300 -0.155 0.000 1.078 390 I CB 1.936 39.699 38.000 -0.395 0.000 1.249 390 I HN 0.659 nan 8.210 nan 0.000 0.429 391 A N 5.876 128.650 122.820 -0.077 0.000 2.309 391 A HA 0.692 5.030 4.320 0.031 0.000 0.317 391 A C -0.154 177.050 177.584 -0.633 0.000 1.134 391 A CA -0.756 51.130 52.037 -0.251 0.000 0.866 391 A CB 1.185 20.062 19.000 -0.206 0.000 1.329 391 A HN 0.787 nan 8.150 nan 0.000 0.477 392 R N -0.308 119.562 120.500 -1.051 0.000 2.756 392 R HA 0.099 4.457 4.340 0.031 0.000 0.264 392 R C -0.626 175.500 176.300 -0.291 0.000 1.026 392 R CA -0.133 55.407 56.100 -0.934 0.000 1.121 392 R CB 0.057 29.987 30.300 -0.616 0.000 0.999 392 R HN 0.599 nan 8.270 nan 0.000 0.449 393 F N 2.710 122.538 119.950 -0.203 0.000 2.607 393 F HA 0.153 4.696 4.527 0.027 0.000 0.374 393 F C 1.280 177.053 175.800 -0.045 0.000 1.104 393 F CA 1.869 59.838 58.000 -0.051 0.000 1.296 393 F CB 0.584 39.599 39.000 0.024 0.000 1.085 393 F HN 0.843 nan 8.300 nan 0.000 0.584 394 G N 4.045 112.390 108.800 -0.758 0.000 2.148 394 G HA2 -0.340 3.638 3.960 0.031 0.000 0.254 394 G HA3 -0.340 3.638 3.960 0.031 0.000 0.254 394 G C 0.347 175.099 174.900 -0.246 0.000 0.981 394 G CA 0.240 45.051 45.100 -0.482 0.000 0.670 394 G HN 0.758 nan 8.290 nan 0.000 0.528 395 N N 0.232 118.806 118.700 -0.211 0.000 2.598 395 N HA 0.204 4.962 4.740 0.031 0.000 0.309 395 N C 0.652 176.117 175.510 -0.076 0.000 1.645 395 N CA 0.303 53.277 53.050 -0.127 0.000 0.936 395 N CB 0.424 38.846 38.487 -0.109 0.000 1.323 395 N HN 0.280 nan 8.380 nan 0.000 0.497 396 D N 0.872 121.233 120.400 -0.065 0.000 2.123 396 D HA -0.130 4.529 4.640 0.031 0.000 0.196 396 D C 2.050 178.428 176.300 0.131 0.000 0.992 396 D CA 1.226 55.264 54.000 0.063 0.000 0.833 396 D CB 0.150 41.082 40.800 0.219 0.000 0.954 396 D HN 0.349 nan 8.370 nan 0.000 0.455 397 A N 0.376 123.223 122.820 0.045 0.000 1.869 397 A HA -0.336 4.002 4.320 0.031 0.000 0.218 397 A C 2.060 179.733 177.584 0.149 0.000 1.203 397 A CA 2.151 54.230 52.037 0.071 0.000 0.638 397 A CB -1.300 17.636 19.000 -0.107 0.000 0.831 397 A HN 0.503 nan 8.150 nan 0.000 0.450 398 H N -0.945 118.114 119.070 -0.019 0.000 2.456 398 H HA 0.009 4.561 4.556 -0.008 0.000 0.296 398 H C 2.258 177.594 175.328 0.015 0.000 1.079 398 H CA 0.727 56.767 56.048 -0.012 0.000 1.322 398 H CB 0.013 29.746 29.762 -0.048 0.000 1.388 398 H HN 0.516 nan 8.280 nan 0.000 0.538 399 A N 0.634 123.493 122.820 0.064 0.000 1.898 399 A HA -0.098 4.240 4.320 0.031 0.000 0.216 399 A C 2.403 180.027 177.584 0.066 0.000 1.181 399 A CA 0.898 52.933 52.037 -0.004 0.000 0.620 399 A CB -0.585 18.408 19.000 -0.013 0.000 0.819 399 A HN 0.396 nan 8.150 nan 0.000 0.442 400 L N -0.818 120.484 121.223 0.131 0.000 2.093 400 L HA -0.131 4.227 4.340 0.031 0.000 0.208 400 L C 3.063 180.094 176.870 0.268 0.000 1.085 400 L CA 0.856 55.798 54.840 0.170 0.000 0.755 400 L CB -0.490 41.685 42.059 0.194 0.000 0.904 400 L HN 0.428 nan 8.230 nan 0.000 0.435 401 A N -0.237 122.746 122.820 0.271 0.000 1.858 401 A HA -0.203 4.136 4.320 0.031 0.000 0.216 401 A C 2.372 180.124 177.584 0.280 0.000 1.190 401 A CA 2.418 54.628 52.037 0.289 0.000 0.617 401 A CB -0.958 18.187 19.000 0.242 0.000 0.827 401 A HN 0.362 nan 8.150 nan 0.000 0.443 402 T N 0.234 114.903 114.554 0.192 0.000 2.821 402 T HA 0.057 4.426 4.350 0.031 0.000 0.267 402 T C 2.192 177.052 174.700 0.267 0.000 1.046 402 T CA 1.335 63.526 62.100 0.152 0.000 1.139 402 T CB -0.412 68.423 68.868 -0.054 0.000 0.871 402 T HN 0.589 nan 8.240 nan 0.000 0.454 403 A N 1.424 124.363 122.820 0.199 0.000 1.883 403 A HA -0.137 4.201 4.320 0.031 0.000 0.217 403 A C 2.101 179.837 177.584 0.253 0.000 1.186 403 A CA 1.362 53.501 52.037 0.169 0.000 0.624 403 A CB -1.043 18.015 19.000 0.096 0.000 0.822 403 A HN 0.628 nan 8.150 nan 0.000 0.444 404 W N 0.240 121.595 121.300 0.091 0.000 2.332 404 W HA -0.259 4.421 4.660 0.033 0.000 0.321 404 W C 2.071 178.644 176.519 0.091 0.000 1.219 404 W CA 1.689 59.081 57.345 0.077 0.000 1.277 404 W CB -1.338 28.174 29.460 0.088 0.000 1.161 404 W HN 0.465 nan 8.180 nan 0.000 0.476 405 F N 0.960 121.066 119.950 0.260 0.000 2.087 405 F HA -0.310 4.254 4.527 0.061 0.000 0.299 405 F C 2.422 178.287 175.800 0.107 0.000 1.100 405 F CA 2.630 60.695 58.000 0.109 0.000 1.226 405 F CB -1.047 37.982 39.000 0.049 0.000 0.983 405 F HN -0.109 nan 8.300 nan 0.000 0.479 406 L N 0.228 121.501 121.223 0.083 0.000 2.046 406 L HA -0.221 4.137 4.340 0.031 0.000 0.208 406 L C 2.423 179.229 176.870 -0.108 0.000 1.077 406 L CA 1.914 56.702 54.840 -0.086 0.000 0.747 406 L CB -0.537 41.582 42.059 0.100 0.000 0.896 406 L HN 0.304 nan 8.230 nan 0.000 0.432 407 E N -0.268 119.938 120.200 0.010 0.000 2.058 407 E HA -0.250 4.119 4.350 0.031 0.000 0.194 407 E C 1.712 178.303 176.600 -0.015 0.000 0.997 407 E CA 1.524 57.929 56.400 0.008 0.000 0.801 407 E CB -0.124 29.597 29.700 0.036 0.000 0.746 407 E HN 0.543 nan 8.360 nan 0.000 0.450 408 D N 0.558 120.966 120.400 0.014 0.000 2.144 408 D HA -0.111 4.547 4.640 0.031 0.000 0.199 408 D C 1.896 178.109 176.300 -0.145 0.000 0.984 408 D CA 1.191 55.177 54.000 -0.023 0.000 0.834 408 D CB -0.260 40.551 40.800 0.018 0.000 0.955 408 D HN 0.158 nan 8.370 nan 0.000 0.465 409 A N 0.893 123.521 122.820 -0.320 0.000 1.877 409 A HA -0.126 4.212 4.320 0.031 0.000 0.216 409 A C 2.388 179.863 177.584 -0.181 0.000 1.186 409 A CA 0.935 52.760 52.037 -0.353 0.000 0.620 409 A CB -0.846 17.781 19.000 -0.622 0.000 0.822 409 A HN 0.203 nan 8.150 nan 0.000 0.443 410 L N -0.758 120.380 121.223 -0.142 0.000 2.131 410 L HA -0.151 4.208 4.340 0.031 0.000 0.210 410 L C 2.657 179.492 176.870 -0.058 0.000 1.092 410 L CA 0.850 55.642 54.840 -0.081 0.000 0.759 410 L CB -0.395 41.628 42.059 -0.060 0.000 0.903 410 L HN 0.422 nan 8.230 nan 0.000 0.435 411 A N -0.987 121.801 122.820 -0.054 0.000 2.261 411 A HA -0.039 4.299 4.320 0.031 0.000 0.208 411 A C 0.534 178.098 177.584 -0.033 0.000 1.223 411 A CA 0.076 52.094 52.037 -0.032 0.000 0.833 411 A CB -0.230 18.760 19.000 -0.016 0.000 0.830 411 A HN 0.293 nan 8.150 nan 0.000 0.483 412 K N -1.653 118.718 120.400 -0.048 0.000 3.585 412 K HA -0.170 4.168 4.320 0.031 0.000 0.275 412 K C 0.095 176.673 176.600 -0.038 0.000 1.026 412 K CA 1.151 57.413 56.287 -0.041 0.000 0.800 412 K CB -2.494 29.990 32.500 -0.026 0.000 1.401 412 K HN 1.436 nan 8.250 nan 0.000 0.453 413 S N 0.000 115.668 115.700 -0.053 0.000 2.498 413 S HA 0.000 4.488 4.470 0.031 0.000 0.327 413 S CA 0.000 nan 58.200 nan 0.000 1.107 413 S CB 0.000 nan 63.200 nan 0.000 0.593 413 S HN 0.000 nan 8.310 nan 0.000 0.517