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 2qnx_1_A DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICQHIDSS DEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGCAGFGYAL GAAADMIRGG GAATMLVVGT DATA SEQUENCE EKLSPTIDMY DRGNCFIFAD GAAAVVVGET PFQGIGPTVA GSDGEQADAI DATA SEQUENCE RQDIDWITFA QNRPFVRLEG PAVFRWAAFK MGDVGRRAMD AAGVRPDQID DATA SEQUENCE VFVPHQANSR INELLVKNLQ LRPAVVANDI EHTGNTSAAS IPLAMAELLT DATA SEQUENCE TGAAKPGDLA LLIGYGAGLS YAAQVVRK 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 -10 M HA 0.000 nan 4.480 nan 0.000 0.227 -10 M C 0.000 176.300 176.300 -0.000 0.000 1.140 -10 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 -10 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 -9 T N -0.185 114.369 114.554 -0.000 0.000 2.906 -9 T HA 0.876 5.226 4.350 0.000 0.000 0.295 -9 T C -0.435 174.265 174.700 -0.000 0.000 1.075 -9 T CA 0.497 62.597 62.100 -0.000 0.000 1.005 -9 T CB 1.003 69.871 68.868 -0.001 0.000 1.136 -9 T HN 1.847 nan 8.240 nan 0.000 0.498 -8 E N 1.438 121.638 120.200 -0.000 0.000 2.246 -8 E HA 0.662 5.012 4.350 0.000 0.000 0.266 -8 E C -0.858 175.742 176.600 -0.000 0.000 0.880 -8 E CA -0.803 55.597 56.400 -0.000 0.000 0.762 -8 E CB 0.905 30.605 29.700 0.000 0.000 1.180 -8 E HN 0.752 nan 8.360 nan 0.000 0.416 -7 I N 2.219 122.788 120.570 -0.000 0.000 2.452 -7 I HA 0.432 4.603 4.170 0.000 0.000 0.287 -7 I C 1.152 177.269 176.117 0.000 0.000 1.079 -7 I CA -0.458 60.842 61.300 -0.000 0.000 1.387 -7 I CB 1.254 39.254 38.000 -0.001 0.000 1.404 -7 I HN 0.804 nan 8.210 nan 0.000 0.522 -6 A N 5.066 127.886 122.820 0.001 0.000 2.466 -6 A HA 0.320 4.640 4.320 0.000 0.000 0.238 -6 A C 0.314 177.899 177.584 0.002 0.000 1.074 -6 A CA 0.101 52.138 52.037 0.001 0.000 0.774 -6 A CB 0.344 19.345 19.000 0.001 0.000 1.015 -6 A HN 0.698 nan 8.150 nan 0.000 0.498 -5 T N 0.165 114.720 114.554 0.002 0.000 2.861 -5 T HA 0.640 4.991 4.350 0.000 0.000 0.287 -5 T C -0.093 174.609 174.700 0.003 0.000 1.003 -5 T CA 0.119 62.221 62.100 0.003 0.000 0.977 -5 T CB 0.961 69.831 68.868 0.003 0.000 0.996 -5 T HN 1.320 nan 8.240 nan 0.000 0.448 -4 T N 0.938 115.494 114.554 0.004 0.000 2.949 -4 T HA 0.856 5.206 4.350 0.000 0.000 0.287 -4 T C -0.297 174.407 174.700 0.006 0.000 1.034 -4 T CA -0.634 61.469 62.100 0.005 0.000 1.018 -4 T CB 1.417 70.289 68.868 0.005 0.000 1.135 -4 T HN 1.099 nan 8.240 nan 0.000 0.532 -3 S N -0.722 114.982 115.700 0.006 0.000 2.537 -3 S HA 0.823 5.293 4.470 0.000 0.000 0.270 -3 S C -0.108 174.495 174.600 0.006 0.000 1.142 -3 S CA -0.582 57.622 58.200 0.006 0.000 0.870 -3 S CB 1.436 64.640 63.200 0.006 0.000 1.112 -3 S HN 1.326 nan 8.310 nan 0.000 0.466 -2 G N 0.567 109.371 108.800 0.006 0.000 3.217 -2 G HA2 0.810 4.771 3.960 0.000 0.000 0.213 -2 G HA3 0.810 4.771 3.960 0.000 0.000 0.213 -2 G C 0.255 175.158 174.900 0.005 0.000 1.294 -2 G CA -0.518 44.586 45.100 0.006 0.000 0.987 -2 G HN 1.286 nan 8.290 nan 0.000 0.584 2 S N 1.817 117.522 115.700 0.007 0.000 2.451 2 S HA 0.676 5.146 4.470 0.000 0.000 0.301 2 S C -0.069 174.535 174.600 0.006 0.000 1.116 2 S CA -0.335 57.869 58.200 0.007 0.000 1.093 2 S CB 2.017 65.222 63.200 0.008 0.000 1.017 2 S HN 0.292 nan 8.310 nan 0.000 0.482 3 V N -0.620 119.298 119.914 0.006 0.000 3.078 3 V HA 1.065 5.186 4.120 0.000 0.000 0.311 3 V C 0.166 176.264 176.094 0.006 0.000 1.138 3 V CA -0.307 61.996 62.300 0.004 0.000 1.007 3 V CB 1.293 33.117 31.823 0.000 0.000 1.045 3 V HN 1.342 nan 8.190 nan 0.000 0.432 4 G N 0.739 109.543 108.800 0.006 0.000 2.608 4 G HA2 0.555 4.516 3.960 0.000 0.000 0.291 4 G HA3 0.555 4.516 3.960 0.000 0.000 0.291 4 G C -1.541 173.368 174.900 0.015 0.000 1.425 4 G CA -1.124 43.984 45.100 0.012 0.000 0.787 4 G HN 0.930 nan 8.290 nan 0.000 0.484 5 L N 2.077 123.315 121.223 0.026 0.000 2.401 5 L HA 0.209 4.549 4.340 0.000 0.000 0.283 5 L C 1.542 178.433 176.870 0.034 0.000 1.151 5 L CA -0.369 54.494 54.840 0.038 0.000 0.942 5 L CB 0.296 42.393 42.059 0.063 0.000 1.283 5 L HN 0.431 nan 8.230 nan 0.000 0.442 6 L N 1.352 122.591 121.223 0.026 0.000 2.131 6 L HA -0.095 4.245 4.340 0.000 0.000 0.210 6 L C 1.065 177.951 176.870 0.026 0.000 1.092 6 L CA 0.826 55.679 54.840 0.022 0.000 0.759 6 L CB -0.361 41.707 42.059 0.015 0.000 0.903 6 L HN 0.805 nan 8.230 nan 0.000 0.435 7 S N -2.573 113.147 115.700 0.034 0.000 2.611 7 S HA 0.584 5.054 4.470 0.000 0.000 0.268 7 S C -1.115 173.516 174.600 0.051 0.000 1.156 7 S CA -0.873 57.349 58.200 0.036 0.000 0.817 7 S CB 2.341 65.559 63.200 0.029 0.000 1.122 7 S HN -0.181 nan 8.310 nan 0.000 0.466 8 V N 0.050 119.992 119.914 0.047 0.000 2.841 8 V HA 0.896 5.016 4.120 0.000 0.000 0.310 8 V C -0.201 175.918 176.094 0.042 0.000 1.090 8 V CA 0.365 62.697 62.300 0.053 0.000 0.930 8 V CB 1.728 33.580 31.823 0.049 0.000 1.014 8 V HN 1.649 nan 8.190 nan 0.000 0.425 9 G N 4.275 113.103 108.800 0.047 0.000 2.723 9 G HA2 0.784 4.744 3.960 0.000 0.000 0.295 9 G HA3 0.784 4.744 3.960 0.000 0.000 0.295 9 G C -0.884 174.050 174.900 0.056 0.000 1.464 9 G CA -0.029 45.099 45.100 0.047 0.000 1.012 9 G HN 1.335 nan 8.290 nan 0.000 0.522 10 A N 1.927 124.782 122.820 0.058 0.000 2.330 10 A HA 0.744 5.064 4.320 0.000 0.000 0.327 10 A C -1.613 176.048 177.584 0.129 0.000 1.155 10 A CA -0.710 51.366 52.037 0.065 0.000 0.803 10 A CB 1.416 20.429 19.000 0.022 0.000 1.208 10 A HN 0.962 nan 8.150 nan 0.000 0.477 11 Y N 2.065 122.370 120.300 0.008 0.000 2.341 11 Y HA 0.647 5.198 4.550 0.001 0.000 0.338 11 Y C -0.150 175.763 175.900 0.022 0.000 0.965 11 Y CA -0.736 57.373 58.100 0.014 0.000 1.108 11 Y CB 1.303 39.772 38.460 0.016 0.000 1.180 11 Y HN 0.703 nan 8.280 nan 0.000 0.458 12 R N 6.938 126.996 120.500 -0.737 0.000 2.513 12 R HA 0.441 4.781 4.340 0.000 0.000 0.301 12 R C -2.739 173.084 176.300 -0.795 0.000 0.968 12 R CA -1.968 53.772 56.100 -0.601 0.000 0.872 12 R CB 1.637 31.789 30.300 -0.246 0.000 1.177 12 R HN 0.493 nan 8.270 nan 0.000 0.444 13 P HA 0.045 nan 4.420 nan 0.000 0.270 13 P C 0.793 178.031 177.300 -0.103 0.000 1.223 13 P CA 0.122 63.071 63.100 -0.252 0.000 0.785 13 P CB 0.686 32.374 31.700 -0.020 0.000 0.923 14 E N 2.170 122.366 120.200 -0.007 0.000 2.051 14 E HA -0.205 4.146 4.350 0.000 0.000 0.192 14 E C 1.172 177.781 176.600 0.014 0.000 0.991 14 E CA 1.098 57.504 56.400 0.010 0.000 0.799 14 E CB -0.589 29.136 29.700 0.043 0.000 0.748 14 E HN 0.405 nan 8.360 nan 0.000 0.449 15 R N 0.474 121.003 120.500 0.048 0.000 2.404 15 R HA 0.248 4.588 4.340 0.000 0.000 0.315 15 R C -0.990 175.324 176.300 0.024 0.000 1.032 15 R CA -0.078 56.052 56.100 0.050 0.000 0.992 15 R CB 0.323 30.684 30.300 0.102 0.000 0.959 15 R HN 0.243 nan 8.270 nan 0.000 0.428 16 V N 6.499 126.402 119.914 -0.018 0.000 2.334 16 V HA 0.148 4.268 4.120 0.000 0.000 0.267 16 V C -0.065 175.970 176.094 -0.098 0.000 1.040 16 V CA -0.580 61.692 62.300 -0.047 0.000 0.866 16 V CB 1.460 33.258 31.823 -0.042 0.000 1.019 16 V HN 0.447 nan 8.190 nan 0.000 0.468 17 V N 4.932 124.732 119.914 -0.189 0.000 2.348 17 V HA 0.337 4.457 4.120 0.000 0.000 0.270 17 V C 0.814 176.800 176.094 -0.180 0.000 1.037 17 V CA -0.486 61.649 62.300 -0.276 0.000 0.872 17 V CB 1.243 32.677 31.823 -0.648 0.000 1.002 17 V HN 0.966 nan 8.190 nan 0.000 0.464 18 T N 1.256 115.742 114.554 -0.114 0.000 2.828 18 T HA 0.161 4.511 4.350 0.000 0.000 0.290 18 T C 1.164 175.829 174.700 -0.058 0.000 1.019 18 T CA -0.457 61.604 62.100 -0.066 0.000 1.031 18 T CB 0.733 69.572 68.868 -0.049 0.000 1.001 18 T HN 0.430 nan 8.240 nan 0.000 0.531 19 N N 0.909 119.590 118.700 -0.031 0.000 2.061 19 N HA -0.142 4.598 4.740 0.000 0.000 0.193 19 N C 1.497 176.996 175.510 -0.019 0.000 1.030 19 N CA 1.415 54.457 53.050 -0.013 0.000 0.856 19 N CB -0.726 37.757 38.487 -0.007 0.000 1.023 19 N HN 0.761 nan 8.380 nan 0.000 0.424 20 D N 0.989 121.373 120.400 -0.026 0.000 2.133 20 D HA -0.137 4.503 4.640 0.000 0.000 0.195 20 D C 0.886 177.167 176.300 -0.032 0.000 0.997 20 D CA 0.999 54.983 54.000 -0.026 0.000 0.840 20 D CB -0.133 40.651 40.800 -0.027 0.000 0.947 20 D HN 0.398 nan 8.370 nan 0.000 0.452 21 E N -0.915 119.259 120.200 -0.045 0.000 2.505 21 E HA 0.000 4.350 4.350 0.000 0.000 0.197 21 E C 1.233 177.801 176.600 -0.054 0.000 1.111 21 E CA 0.048 56.416 56.400 -0.053 0.000 0.887 21 E CB 0.209 29.865 29.700 -0.074 0.000 0.913 21 E HN 0.479 nan 8.360 nan 0.000 0.517 22 I N -1.412 119.137 120.570 -0.036 0.000 4.456 22 I HA 0.071 4.242 4.170 0.000 0.000 0.329 22 I C 2.268 178.377 176.117 -0.013 0.000 1.313 22 I CA -0.163 61.127 61.300 -0.016 0.000 1.205 22 I CB 0.035 38.053 38.000 0.030 0.000 1.179 22 I HN 0.201 nan 8.210 nan 0.000 0.419 23 C N 1.761 121.050 119.300 -0.018 0.000 2.434 23 C HA -0.046 4.414 4.460 0.000 0.000 0.298 23 C C 2.891 177.860 174.990 -0.034 0.000 1.495 23 C CA 1.965 60.966 59.018 -0.028 0.000 1.756 23 C CB -1.613 26.110 27.740 -0.028 0.000 1.647 23 C HN 0.579 nan 8.230 nan 0.000 0.579 24 Q N -1.373 118.405 119.800 -0.038 0.000 1.942 24 Q HA -0.142 4.199 4.340 0.000 0.000 0.203 24 Q C 2.210 178.176 176.000 -0.057 0.000 0.987 24 Q CA 3.162 58.941 55.803 -0.041 0.000 0.844 24 Q CB -1.581 27.131 28.738 -0.043 0.000 0.911 24 Q HN 1.316 nan 8.270 nan 0.000 0.423 25 H N -1.355 117.651 119.070 -0.107 0.000 2.551 25 H HA 0.624 5.181 4.556 0.000 0.000 0.266 25 H C 1.171 176.425 175.328 -0.123 0.000 0.977 25 H CA 1.162 57.090 56.048 -0.200 0.000 1.163 25 H CB -0.734 28.753 29.762 -0.460 0.000 1.381 25 H HN 1.001 nan 8.280 nan 0.000 0.581 26 I N -0.546 119.987 120.570 -0.061 0.000 3.023 26 I HA 0.710 4.880 4.170 0.000 0.000 0.312 26 I C 0.337 176.425 176.117 -0.049 0.000 1.056 26 I CA -0.655 60.628 61.300 -0.028 0.000 1.033 26 I CB 1.102 39.104 38.000 0.004 0.000 1.233 26 I HN 0.623 nan 8.210 nan 0.000 0.462 27 D N 1.902 122.254 120.400 -0.081 0.000 2.540 27 D HA 0.639 5.279 4.640 0.000 0.000 0.251 27 D C -0.112 176.060 176.300 -0.213 0.000 1.159 27 D CA 0.433 54.364 54.000 -0.114 0.000 0.974 27 D CB 0.270 41.014 40.800 -0.093 0.000 0.996 27 D HN 1.825 nan 8.370 nan 0.000 0.512 28 S N -1.965 113.618 115.700 -0.195 0.000 2.703 28 S HA 0.857 5.327 4.470 0.000 0.000 0.273 28 S C 0.100 174.640 174.600 -0.101 0.000 1.178 28 S CA 0.004 58.052 58.200 -0.253 0.000 0.838 28 S CB 0.952 63.843 63.200 -0.515 0.000 1.178 28 S HN 1.244 nan 8.310 nan 0.000 0.494 29 S N -0.461 115.229 115.700 -0.018 0.000 2.767 29 S HA 0.673 5.143 4.470 0.000 0.000 0.300 29 S C 0.545 175.181 174.600 0.060 0.000 1.123 29 S CA -0.291 57.931 58.200 0.036 0.000 0.992 29 S CB 0.542 63.784 63.200 0.070 0.000 1.138 29 S HN 0.748 nan 8.310 nan 0.000 0.550 30 D N 0.284 120.709 120.400 0.042 0.000 2.117 30 D HA -0.043 4.597 4.640 0.000 0.000 0.198 30 D C 2.161 178.513 176.300 0.086 0.000 0.982 30 D CA 1.868 55.890 54.000 0.038 0.000 0.828 30 D CB -0.337 40.464 40.800 0.003 0.000 0.967 30 D HN 0.748 nan 8.370 nan 0.000 0.464 31 E N 0.345 120.602 120.200 0.095 0.000 2.049 31 E HA -0.233 4.117 4.350 0.000 0.000 0.198 31 E C 1.962 178.632 176.600 0.117 0.000 1.007 31 E CA 1.701 58.171 56.400 0.117 0.000 0.809 31 E CB -1.851 27.905 29.700 0.093 0.000 0.749 31 E HN 0.610 nan 8.360 nan 0.000 0.450 32 W N 0.362 121.632 121.300 -0.049 0.000 2.354 32 W HA -0.097 4.563 4.660 0.000 0.000 0.315 32 W C 2.319 178.739 176.519 -0.165 0.000 1.206 32 W CA 2.225 59.512 57.345 -0.097 0.000 1.290 32 W CB -0.212 29.184 29.460 -0.107 0.000 1.152 32 W HN 0.276 nan 8.180 nan 0.000 0.489 33 I N -0.729 119.949 120.570 0.180 0.000 2.163 33 I HA -0.364 3.807 4.170 0.000 0.000 0.243 33 I C 2.313 178.357 176.117 -0.121 0.000 1.085 33 I CA 1.721 62.956 61.300 -0.107 0.000 1.347 33 I CB -1.079 36.800 38.000 -0.201 0.000 1.044 33 I HN 0.071 nan 8.210 nan 0.000 0.408 34 Y N 2.039 122.253 120.300 -0.142 0.000 2.181 34 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 34 Y C 2.671 178.475 175.900 -0.161 0.000 1.146 34 Y CA 2.048 60.070 58.100 -0.130 0.000 1.164 34 Y CB -0.873 37.529 38.460 -0.096 0.000 0.982 34 Y HN 0.094 nan 8.280 nan 0.000 0.515 35 T N 1.750 116.067 114.554 -0.395 0.000 2.720 35 T HA -0.161 4.189 4.350 0.000 0.000 0.268 35 T C 1.711 176.138 174.700 -0.454 0.000 1.037 35 T CA 1.830 63.635 62.100 -0.491 0.000 1.144 35 T CB -0.156 68.484 68.868 -0.381 0.000 0.864 35 T HN 0.366 nan 8.240 nan 0.000 0.444 36 R N 1.180 121.398 120.500 -0.471 0.000 2.246 36 R HA 0.123 4.463 4.340 0.000 0.000 0.199 36 R C 2.303 178.497 176.300 -0.177 0.000 0.984 36 R CA 1.282 57.159 56.100 -0.371 0.000 1.015 36 R CB -0.954 29.015 30.300 -0.552 0.000 0.930 36 R HN 0.632 nan 8.270 nan 0.000 0.475 37 T N -4.165 110.287 114.554 -0.169 0.000 3.019 37 T HA 0.298 4.648 4.350 0.000 0.000 0.247 37 T C 1.477 176.122 174.700 -0.092 0.000 0.992 37 T CA 0.775 62.845 62.100 -0.050 0.000 1.036 37 T CB 0.612 69.518 68.868 0.064 0.000 1.063 37 T HN 0.297 nan 8.240 nan 0.000 0.476 38 G N 1.610 110.308 108.800 -0.170 0.000 2.195 38 G HA2 -0.145 3.816 3.960 0.000 0.000 0.224 38 G HA3 -0.145 3.816 3.960 0.000 0.000 0.224 38 G C -0.003 174.961 174.900 0.108 0.000 0.990 38 G CA -0.070 44.945 45.100 -0.142 0.000 0.639 38 G HN 0.671 nan 8.290 nan 0.000 0.514 39 I N 0.397 121.031 120.570 0.108 0.000 2.474 39 I HA 0.447 4.617 4.170 0.000 0.000 0.287 39 I C 1.241 177.426 176.117 0.113 0.000 1.048 39 I CA -0.183 61.166 61.300 0.082 0.000 1.383 39 I CB 1.570 39.613 38.000 0.072 0.000 1.412 39 I HN 0.034 nan 8.210 nan 0.000 0.531 40 K N 2.519 122.881 120.400 -0.064 0.000 2.273 40 K HA 0.174 4.494 4.320 0.000 0.000 0.206 40 K C 0.256 176.838 176.600 -0.030 0.000 1.072 40 K CA 0.692 56.900 56.287 -0.132 0.000 0.953 40 K CB 0.542 32.850 32.500 -0.319 0.000 1.043 40 K HN 0.844 nan 8.250 nan 0.000 0.477 41 T N -0.898 113.667 114.554 0.019 0.000 2.883 41 T HA 0.636 4.986 4.350 0.000 0.000 0.296 41 T C -1.068 173.661 174.700 0.048 0.000 1.117 41 T CA -1.123 61.010 62.100 0.054 0.000 1.006 41 T CB 2.082 71.022 68.868 0.119 0.000 1.191 41 T HN 0.202 nan 8.240 nan 0.000 0.508 42 R N 0.040 120.545 120.500 0.008 0.000 2.855 42 R HA 0.682 5.022 4.340 0.000 0.000 0.266 42 R C -1.414 174.912 176.300 0.043 0.000 1.034 42 R CA -1.152 54.976 56.100 0.046 0.000 0.944 42 R CB 1.285 31.641 30.300 0.094 0.000 1.219 42 R HN 0.453 nan 8.270 nan 0.000 0.474 43 R N 1.203 121.791 120.500 0.148 0.000 2.338 43 R HA 0.445 4.786 4.340 0.000 0.000 0.317 43 R C -1.164 175.393 176.300 0.428 0.000 0.968 43 R CA -0.710 55.492 56.100 0.171 0.000 0.849 43 R CB 0.520 30.861 30.300 0.067 0.000 1.128 43 R HN 0.420 nan 8.270 nan 0.000 0.448 44 F N 1.051 121.017 119.950 0.026 0.000 2.444 44 F HA 0.490 5.017 4.527 0.000 0.000 0.342 44 F C 0.733 176.561 175.800 0.048 0.000 1.121 44 F CA -1.636 56.393 58.000 0.047 0.000 0.997 44 F CB 1.533 40.564 39.000 0.051 0.000 1.130 44 F HN 0.534 nan 8.300 nan 0.000 0.454 45 A N 2.438 125.340 122.820 0.137 0.000 2.332 45 A HA 0.743 5.063 4.320 0.000 0.000 0.258 45 A C 0.038 177.688 177.584 0.110 0.000 1.087 45 A CA -0.010 52.099 52.037 0.120 0.000 0.802 45 A CB 0.147 19.212 19.000 0.108 0.000 1.042 45 A HN 0.895 nan 8.150 nan 0.000 0.489 46 A N -0.002 122.887 122.820 0.113 0.000 2.257 46 A HA 0.458 4.778 4.320 0.000 0.000 0.289 46 A C 0.768 178.396 177.584 0.073 0.000 1.095 46 A CA -0.155 51.938 52.037 0.093 0.000 0.836 46 A CB 0.104 19.157 19.000 0.090 0.000 1.111 46 A HN 0.821 nan 8.150 nan 0.000 0.497 47 D N 0.446 120.882 120.400 0.060 0.000 2.133 47 D HA -0.190 4.450 4.640 0.000 0.000 0.195 47 D C 1.074 177.401 176.300 0.045 0.000 0.997 47 D CA 2.099 56.126 54.000 0.046 0.000 0.840 47 D CB -0.167 40.655 40.800 0.038 0.000 0.947 47 D HN 0.754 nan 8.370 nan 0.000 0.452 48 D N 0.410 120.837 120.400 0.046 0.000 2.323 48 D HA -0.067 4.574 4.640 0.000 0.000 0.209 48 D C 0.528 176.856 176.300 0.046 0.000 0.973 48 D CA 0.221 54.244 54.000 0.039 0.000 0.874 48 D CB -0.470 40.350 40.800 0.032 0.000 0.930 48 D HN 0.213 nan 8.370 nan 0.000 0.521 49 E N 0.325 120.562 120.200 0.062 0.000 2.390 49 E HA 0.355 4.705 4.350 0.000 0.000 0.261 49 E C 0.126 176.773 176.600 0.077 0.000 1.076 49 E CA -0.094 56.350 56.400 0.074 0.000 0.905 49 E CB 1.043 30.814 29.700 0.117 0.000 0.984 49 E HN 0.293 nan 8.360 nan 0.000 0.427 50 S N -0.217 115.526 115.700 0.071 0.000 2.720 50 S HA 0.544 5.014 4.470 0.000 0.000 0.287 50 S C 0.608 175.246 174.600 0.063 0.000 1.168 50 S CA -0.298 57.948 58.200 0.077 0.000 0.832 50 S CB 1.298 64.540 63.200 0.070 0.000 1.166 50 S HN 0.485 nan 8.310 nan 0.000 0.493 51 A N 0.627 123.471 122.820 0.040 0.000 1.978 51 A HA 0.209 4.530 4.320 0.000 0.000 0.220 51 A C 2.203 179.795 177.584 0.013 0.000 1.170 51 A CA 2.107 54.152 52.037 0.013 0.000 0.636 51 A CB -1.553 17.416 19.000 -0.051 0.000 0.810 51 A HN 1.432 nan 8.150 nan 0.000 0.448 52 A N -0.035 122.799 122.820 0.024 0.000 1.935 52 A HA 0.045 4.365 4.320 0.000 0.000 0.214 52 A C 2.480 180.052 177.584 -0.020 0.000 1.178 52 A CA 1.809 53.841 52.037 -0.008 0.000 0.640 52 A CB -0.832 18.174 19.000 0.009 0.000 0.825 52 A HN 0.913 nan 8.150 nan 0.000 0.447 53 S N 0.000 115.693 115.700 -0.012 0.000 2.368 53 S HA -0.179 4.291 4.470 0.000 0.000 0.225 53 S C 2.053 176.593 174.600 -0.100 0.000 1.030 53 S CA 1.722 59.893 58.200 -0.049 0.000 0.999 53 S CB -0.631 62.549 63.200 -0.034 0.000 0.844 53 S HN 0.471 nan 8.310 nan 0.000 0.459 54 M N 1.541 121.115 119.600 -0.043 0.000 2.175 54 M HA 0.023 4.504 4.480 0.000 0.000 0.264 54 M C 2.763 179.062 176.300 -0.002 0.000 1.063 54 M CA 1.447 56.740 55.300 -0.011 0.000 1.119 54 M CB -0.767 31.950 32.600 0.195 0.000 1.377 54 M HN 0.575 nan 8.290 nan 0.000 0.415 55 A N 0.040 122.860 122.820 0.001 0.000 1.902 55 A HA -0.144 4.177 4.320 0.000 0.000 0.217 55 A C 2.171 179.737 177.584 -0.030 0.000 1.181 55 A CA 2.201 54.237 52.037 -0.003 0.000 0.623 55 A CB -1.106 17.883 19.000 -0.019 0.000 0.818 55 A HN 0.448 nan 8.150 nan 0.000 0.443 56 T N -0.436 114.082 114.554 -0.059 0.000 2.708 56 T HA -0.140 4.211 4.350 0.000 0.000 0.266 56 T C 1.929 176.578 174.700 -0.084 0.000 1.037 56 T CA 1.715 63.774 62.100 -0.067 0.000 1.146 56 T CB -0.239 68.586 68.868 -0.072 0.000 0.865 56 T HN 0.554 nan 8.240 nan 0.000 0.435 57 E N 1.350 121.458 120.200 -0.153 0.000 2.150 57 E HA 0.027 4.378 4.350 0.000 0.000 0.193 57 E C 2.165 178.723 176.600 -0.071 0.000 0.985 57 E CA 1.173 57.458 56.400 -0.192 0.000 0.814 57 E CB -0.569 28.836 29.700 -0.492 0.000 0.752 57 E HN 0.443 nan 8.360 nan 0.000 0.466 58 A N -0.102 122.713 122.820 -0.010 0.000 1.858 58 A HA -0.201 4.120 4.320 0.000 0.000 0.216 58 A C 2.621 180.222 177.584 0.029 0.000 1.190 58 A CA 1.501 53.572 52.037 0.058 0.000 0.617 58 A CB -1.129 17.923 19.000 0.087 0.000 0.827 58 A HN 0.470 nan 8.150 nan 0.000 0.443 59 C N -1.225 118.080 119.300 0.008 0.000 2.403 59 C HA -0.109 4.352 4.460 0.000 0.000 0.277 59 C C 2.827 177.815 174.990 -0.003 0.000 1.248 59 C CA 1.286 60.305 59.018 0.001 0.000 1.762 59 C CB -1.403 26.328 27.740 -0.015 0.000 2.014 59 C HN 0.631 nan 8.230 nan 0.000 0.486 60 R N 0.210 120.702 120.500 -0.014 0.000 2.081 60 R HA -0.104 4.236 4.340 0.000 0.000 0.235 60 R C 2.446 178.746 176.300 0.000 0.000 1.131 60 R CA 1.432 57.523 56.100 -0.014 0.000 0.960 60 R CB -0.152 30.130 30.300 -0.029 0.000 0.856 60 R HN 0.537 nan 8.270 nan 0.000 0.436 61 R N -0.464 120.043 120.500 0.011 0.000 2.090 61 R HA -0.020 4.321 4.340 0.000 0.000 0.228 61 R C 2.265 178.580 176.300 0.024 0.000 1.110 61 R CA 1.181 57.295 56.100 0.024 0.000 0.973 61 R CB -0.246 30.081 30.300 0.044 0.000 0.869 61 R HN 0.201 nan 8.270 nan 0.000 0.440 62 A N 1.365 124.201 122.820 0.026 0.000 1.865 62 A HA -0.171 4.150 4.320 0.000 0.000 0.217 62 A C 2.145 179.740 177.584 0.019 0.000 1.191 62 A CA 1.364 53.418 52.037 0.028 0.000 0.623 62 A CB -0.692 18.328 19.000 0.033 0.000 0.826 62 A HN 0.191 nan 8.150 nan 0.000 0.444 63 L N -0.569 120.661 121.223 0.012 0.000 2.079 63 L HA -0.179 4.161 4.340 0.000 0.000 0.210 63 L C 2.878 179.753 176.870 0.007 0.000 1.081 63 L CA 1.513 56.356 54.840 0.006 0.000 0.752 63 L CB -0.624 41.435 42.059 -0.000 0.000 0.896 63 L HN 0.510 nan 8.230 nan 0.000 0.433 64 S N 0.449 116.154 115.700 0.009 0.000 2.356 64 S HA -0.168 4.302 4.470 0.000 0.000 0.223 64 S C 1.863 176.470 174.600 0.012 0.000 1.032 64 S CA 1.674 59.880 58.200 0.009 0.000 1.005 64 S CB -0.235 62.972 63.200 0.011 0.000 0.867 64 S HN 0.458 nan 8.310 nan 0.000 0.449 65 N N 1.730 120.439 118.700 0.015 0.000 2.309 65 N HA 0.053 4.793 4.740 0.000 0.000 0.182 65 N C 1.541 177.060 175.510 0.016 0.000 1.018 65 N CA 1.157 54.217 53.050 0.017 0.000 0.876 65 N CB -0.646 37.854 38.487 0.021 0.000 0.972 65 N HN 0.539 nan 8.380 nan 0.000 0.434 66 A N 0.010 122.839 122.820 0.015 0.000 2.218 66 A HA 0.382 4.702 4.320 0.000 0.000 0.209 66 A C 1.373 178.963 177.584 0.009 0.000 1.168 66 A CA 0.648 52.693 52.037 0.013 0.000 0.804 66 A CB -0.399 18.608 19.000 0.012 0.000 0.834 66 A HN 0.267 nan 8.150 nan 0.000 0.482 67 G N -0.767 108.038 108.800 0.008 0.000 2.272 67 G HA2 -0.198 3.762 3.960 0.000 0.000 0.280 67 G HA3 -0.198 3.762 3.960 0.000 0.000 0.280 67 G C -0.197 174.706 174.900 0.004 0.000 1.067 67 G CA 0.667 45.770 45.100 0.006 0.000 0.902 67 G HN 0.533 nan 8.290 nan 0.000 0.500 68 L N -0.181 121.044 121.223 0.003 0.000 2.371 68 L HA 0.775 5.115 4.340 0.000 0.000 0.262 68 L C 0.724 177.593 176.870 -0.001 0.000 1.006 68 L CA -0.656 54.185 54.840 0.001 0.000 0.818 68 L CB 2.258 44.317 42.059 0.000 0.000 1.354 68 L HN 0.357 nan 8.230 nan 0.000 0.415 69 S N 0.156 115.854 115.700 -0.003 0.000 2.713 69 S HA 0.588 5.058 4.470 0.000 0.000 0.283 69 S C 0.959 175.555 174.600 -0.007 0.000 1.161 69 S CA -0.075 58.123 58.200 -0.005 0.000 0.999 69 S CB 1.701 64.898 63.200 -0.005 0.000 1.039 69 S HN 0.724 nan 8.310 nan 0.000 0.548 70 A N 1.057 123.871 122.820 -0.010 0.000 1.940 70 A HA 0.077 4.397 4.320 0.000 0.000 0.219 70 A C 2.295 179.872 177.584 -0.013 0.000 1.176 70 A CA 1.922 53.952 52.037 -0.013 0.000 0.631 70 A CB -1.702 17.288 19.000 -0.015 0.000 0.814 70 A HN 1.436 nan 8.150 nan 0.000 0.446 71 A N -0.375 122.439 122.820 -0.010 0.000 2.125 71 A HA -0.144 4.177 4.320 0.000 0.000 0.219 71 A C 1.525 179.104 177.584 -0.008 0.000 1.156 71 A CA 1.604 53.636 52.037 -0.009 0.000 0.671 71 A CB -0.405 18.591 19.000 -0.007 0.000 0.794 71 A HN 0.529 nan 8.150 nan 0.000 0.459 72 D N -0.371 120.025 120.400 -0.008 0.000 2.323 72 D HA 0.049 4.690 4.640 0.000 0.000 0.209 72 D C 0.330 176.624 176.300 -0.010 0.000 0.973 72 D CA 0.282 54.278 54.000 -0.007 0.000 0.874 72 D CB 0.071 40.868 40.800 -0.005 0.000 0.930 72 D HN 0.245 nan 8.370 nan 0.000 0.521 73 I N 1.968 122.530 120.570 -0.013 0.000 2.441 73 I HA 0.008 4.178 4.170 0.000 0.000 0.287 73 I C 1.088 177.193 176.117 -0.020 0.000 1.049 73 I CA -0.014 61.275 61.300 -0.019 0.000 1.381 73 I CB 1.132 39.117 38.000 -0.024 0.000 1.409 73 I HN -0.209 nan 8.210 nan 0.000 0.523 74 D N 4.023 124.409 120.400 -0.022 0.000 2.366 74 D HA 0.236 4.876 4.640 0.000 0.000 0.205 74 D C 0.881 177.164 176.300 -0.029 0.000 1.022 74 D CA 0.514 54.502 54.000 -0.020 0.000 0.868 74 D CB 1.249 42.041 40.800 -0.013 0.000 0.953 74 D HN 0.726 nan 8.370 nan 0.000 0.514 75 G N -0.031 108.742 108.800 -0.045 0.000 2.596 75 G HA2 0.385 4.346 3.960 0.000 0.000 0.296 75 G HA3 0.385 4.346 3.960 0.000 0.000 0.296 75 G C -2.019 172.816 174.900 -0.107 0.000 1.513 75 G CA -0.485 44.572 45.100 -0.072 0.000 0.851 75 G HN -0.006 nan 8.290 nan 0.000 0.548 76 V N 2.220 122.047 119.914 -0.146 0.000 2.604 76 V HA 0.809 4.930 4.120 0.000 0.000 0.305 76 V C -0.734 175.184 176.094 -0.294 0.000 1.043 76 V CA -0.970 61.227 62.300 -0.171 0.000 0.888 76 V CB 1.408 33.159 31.823 -0.119 0.000 0.995 76 V HN 0.631 nan 8.190 nan 0.000 0.429 77 I N 6.718 127.103 120.570 -0.309 0.000 2.389 77 I HA 0.442 4.612 4.170 0.000 0.000 0.288 77 I C -0.527 175.462 176.117 -0.213 0.000 0.999 77 I CA -0.759 60.288 61.300 -0.423 0.000 1.129 77 I CB 1.979 39.691 38.000 -0.480 0.000 1.288 77 I HN 0.306 nan 8.210 nan 0.000 0.444 78 V N 4.934 124.741 119.914 -0.178 0.000 2.383 78 V HA 0.293 4.414 4.120 0.000 0.000 0.275 78 V C 0.322 176.394 176.094 -0.036 0.000 1.036 78 V CA -0.328 61.918 62.300 -0.090 0.000 0.889 78 V CB 1.467 33.221 31.823 -0.116 0.000 0.985 78 V HN 0.723 nan 8.190 nan 0.000 0.459 79 T N 4.004 118.570 114.554 0.020 0.000 2.771 79 T HA 0.615 4.966 4.350 0.000 0.000 0.281 79 T C -0.399 174.328 174.700 0.046 0.000 0.982 79 T CA -0.066 62.069 62.100 0.058 0.000 0.978 79 T CB 1.039 69.978 68.868 0.119 0.000 0.930 79 T HN 0.911 nan 8.240 nan 0.000 0.447 80 T N 3.423 117.993 114.554 0.026 0.000 2.802 80 T HA 0.443 4.793 4.350 0.000 0.000 0.311 80 T C -0.245 174.457 174.700 0.004 0.000 1.405 80 T CA -0.699 61.404 62.100 0.005 0.000 1.016 80 T CB 1.246 70.094 68.868 -0.033 0.000 1.352 80 T HN 0.574 nan 8.240 nan 0.000 0.498 81 N N 0.569 119.261 118.700 -0.014 0.000 2.159 81 N HA 0.104 4.844 4.740 0.000 0.000 0.217 81 N C 0.405 175.875 175.510 -0.068 0.000 1.223 81 N CA 0.251 53.294 53.050 -0.011 0.000 0.896 81 N CB 1.144 39.634 38.487 0.005 0.000 1.064 81 N HN 0.739 nan 8.380 nan 0.000 0.518 82 T N -2.374 112.062 114.554 -0.197 0.000 3.355 82 T HA 0.144 4.494 4.350 0.000 0.000 0.276 82 T C -0.411 173.668 174.700 -1.034 0.000 1.003 82 T CA -0.412 61.321 62.100 -0.612 0.000 0.943 82 T CB -0.556 68.122 68.868 -0.316 0.000 1.158 82 T HN 0.023 nan 8.240 nan 0.000 0.513 83 H N 0.856 119.537 119.070 -0.649 0.000 2.705 83 H HA 0.426 4.982 4.556 0.001 0.000 0.291 83 H C -0.408 174.658 175.328 -0.435 0.000 1.085 83 H CA -1.579 54.172 56.048 -0.495 0.000 1.357 83 H CB 0.025 29.658 29.762 -0.216 0.000 1.419 83 H HN 0.390 nan 8.280 nan 0.000 0.462 84 F N 5.761 125.481 119.950 -0.385 0.000 2.798 84 F HA 0.237 4.765 4.527 0.001 0.000 0.291 84 F C -0.435 175.075 175.800 -0.483 0.000 1.174 84 F CA -0.294 57.480 58.000 -0.378 0.000 1.392 84 F CB 0.115 38.923 39.000 -0.318 0.000 0.966 84 F HN 0.233 nan 8.300 nan 0.000 0.509 85 L N 0.281 121.229 121.223 -0.457 0.000 2.410 85 L HA 0.305 4.645 4.340 0.000 0.000 0.270 85 L C 0.943 177.725 176.870 -0.147 0.000 0.983 85 L CA -0.658 53.995 54.840 -0.312 0.000 0.822 85 L CB 2.009 43.872 42.059 -0.327 0.000 1.285 85 L HN -0.070 nan 8.230 nan 0.000 0.409 86 Q N 0.260 120.014 119.800 -0.076 0.000 2.224 86 Q HA 0.038 4.378 4.340 0.000 0.000 0.203 86 Q C 0.343 176.364 176.000 0.035 0.000 0.970 86 Q CA 0.884 56.689 55.803 0.002 0.000 0.865 86 Q CB 0.334 29.074 28.738 0.005 0.000 0.922 86 Q HN 0.697 nan 8.270 nan 0.000 0.445 87 T N 0.401 114.969 114.554 0.023 0.000 2.893 87 T HA 0.329 4.679 4.350 0.000 0.000 0.337 87 T C -2.750 171.974 174.700 0.040 0.000 1.587 87 T CA -1.137 60.993 62.100 0.051 0.000 1.066 87 T CB 1.866 70.753 68.868 0.031 0.000 1.414 87 T HN -0.114 nan 8.240 nan 0.000 0.488 88 P HA 0.416 nan 4.420 nan 0.000 0.272 88 P C -2.767 174.627 177.300 0.157 0.000 1.240 88 P CA -1.165 61.986 63.100 0.086 0.000 0.791 88 P CB -0.602 31.135 31.700 0.062 0.000 0.978 89 P HA 0.095 nan 4.420 nan 0.000 0.273 89 P C 0.416 177.623 177.300 -0.155 0.000 1.250 89 P CA -0.097 62.991 63.100 -0.020 0.000 0.793 89 P CB 0.222 31.915 31.700 -0.011 0.000 1.011 90 A N 0.915 123.471 122.820 -0.439 0.000 1.903 90 A HA 0.095 4.415 4.320 0.000 0.000 0.213 90 A C 2.082 179.549 177.584 -0.194 0.000 1.185 90 A CA 1.497 53.277 52.037 -0.427 0.000 0.628 90 A CB -1.678 16.948 19.000 -0.623 0.000 0.830 90 A HN 0.507 nan 8.150 nan 0.000 0.446 91 A N 0.923 123.644 122.820 -0.165 0.000 1.882 91 A HA -0.192 4.128 4.320 0.000 0.000 0.220 91 A C 0.259 177.793 177.584 -0.084 0.000 1.253 91 A CA 2.432 54.396 52.037 -0.121 0.000 0.664 91 A CB -2.008 16.916 19.000 -0.126 0.000 0.838 91 A HN 0.443 nan 8.150 nan 0.000 0.460 92 P HA -0.178 nan 4.420 nan 0.000 0.215 92 P C 2.146 179.425 177.300 -0.035 0.000 1.153 92 P CA 2.869 65.947 63.100 -0.037 0.000 0.853 92 P CB -0.356 31.333 31.700 -0.018 0.000 0.788 93 M N -0.823 118.756 119.600 -0.036 0.000 2.080 93 M HA -0.168 4.313 4.480 0.000 0.000 0.260 93 M C 2.350 178.629 176.300 -0.035 0.000 1.068 93 M CA 2.405 57.689 55.300 -0.026 0.000 1.109 93 M CB -2.324 30.268 32.600 -0.014 0.000 1.342 93 M HN -0.198 nan 8.290 nan 0.000 0.405 94 V N 1.014 120.897 119.914 -0.051 0.000 2.255 94 V HA -0.250 3.871 4.120 0.000 0.000 0.247 94 V C 3.072 179.139 176.094 -0.046 0.000 1.051 94 V CA 2.281 64.549 62.300 -0.053 0.000 1.018 94 V CB -1.793 29.990 31.823 -0.067 0.000 0.641 94 V HN 0.857 nan 8.190 nan 0.000 0.445 95 A N 0.143 122.934 122.820 -0.048 0.000 1.892 95 A HA -0.241 4.080 4.320 0.000 0.000 0.218 95 A C 2.435 180.000 177.584 -0.031 0.000 1.188 95 A CA 2.699 54.711 52.037 -0.041 0.000 0.631 95 A CB -0.982 17.992 19.000 -0.042 0.000 0.822 95 A HN 0.646 nan 8.150 nan 0.000 0.447 96 A N -0.857 121.946 122.820 -0.027 0.000 1.902 96 A HA -0.065 4.256 4.320 0.000 0.000 0.217 96 A C 2.439 180.010 177.584 -0.022 0.000 1.181 96 A CA 2.070 54.094 52.037 -0.021 0.000 0.623 96 A CB -0.904 18.085 19.000 -0.017 0.000 0.818 96 A HN 0.473 nan 8.150 nan 0.000 0.443 97 S N -0.099 115.585 115.700 -0.026 0.000 2.370 97 S HA -0.118 4.352 4.470 0.000 0.000 0.226 97 S C 1.630 176.213 174.600 -0.029 0.000 1.033 97 S CA 1.628 59.811 58.200 -0.028 0.000 1.011 97 S CB -0.428 62.751 63.200 -0.035 0.000 0.852 97 S HN 0.521 nan 8.310 nan 0.000 0.457 98 L N 0.462 121.667 121.223 -0.030 0.000 2.552 98 L HA 0.207 4.548 4.340 0.000 0.000 0.227 98 L C 1.656 178.513 176.870 -0.022 0.000 1.146 98 L CA 0.467 55.290 54.840 -0.027 0.000 0.858 98 L CB -0.534 41.508 42.059 -0.029 0.000 0.969 98 L HN 0.487 nan 8.230 nan 0.000 0.451 99 G N 0.147 108.935 108.800 -0.020 0.000 2.132 99 G HA2 -0.227 3.733 3.960 0.000 0.000 0.234 99 G HA3 -0.227 3.733 3.960 0.000 0.000 0.234 99 G C 0.326 175.217 174.900 -0.016 0.000 0.989 99 G CA 0.019 45.109 45.100 -0.016 0.000 0.676 99 G HN 0.464 nan 8.290 nan 0.000 0.522 100 A N 0.158 122.967 122.820 -0.019 0.000 3.232 100 A HA 0.681 5.001 4.320 0.000 0.000 0.312 100 A C 1.312 178.884 177.584 -0.019 0.000 1.185 100 A CA 0.967 52.993 52.037 -0.019 0.000 1.011 100 A CB 0.082 19.069 19.000 -0.022 0.000 1.096 100 A HN 0.505 nan 8.150 nan 0.000 0.543 101 K N 0.448 120.838 120.400 -0.016 0.000 2.103 101 K HA -0.152 4.168 4.320 0.000 0.000 0.207 101 K C 1.423 178.015 176.600 -0.013 0.000 1.048 101 K CA 1.954 58.233 56.287 -0.015 0.000 0.930 101 K CB -0.155 32.338 32.500 -0.011 0.000 0.716 101 K HN 0.517 nan 8.250 nan 0.000 0.444 102 G N 1.639 110.432 108.800 -0.012 0.000 3.088 102 G HA2 0.127 4.087 3.960 0.000 0.000 0.217 102 G HA3 0.127 4.087 3.960 0.000 0.000 0.217 102 G C 0.715 175.609 174.900 -0.009 0.000 1.159 102 G CA -0.132 44.962 45.100 -0.009 0.000 0.760 102 G HN 0.424 nan 8.290 nan 0.000 0.550 103 I N -0.409 120.151 120.570 -0.016 0.000 2.882 103 I HA 0.541 4.711 4.170 0.000 0.000 0.286 103 I C 0.630 176.735 176.117 -0.019 0.000 1.139 103 I CA -1.246 60.043 61.300 -0.019 0.000 1.379 103 I CB 0.730 38.714 38.000 -0.028 0.000 1.410 103 I HN -0.056 nan 8.210 nan 0.000 0.594 104 L N 2.912 124.125 121.223 -0.016 0.000 2.476 104 L HA 0.906 5.246 4.340 0.000 0.000 0.264 104 L C 0.309 177.151 176.870 -0.046 0.000 1.224 104 L CA 0.222 55.059 54.840 -0.005 0.000 0.821 104 L CB -0.167 41.905 42.059 0.021 0.000 1.101 104 L HN 1.023 nan 8.230 nan 0.000 0.488 105 G N 0.392 109.174 108.800 -0.029 0.000 2.402 105 G HA2 0.499 4.459 3.960 0.000 0.000 0.301 105 G HA3 0.499 4.459 3.960 0.000 0.000 0.301 105 G C -1.447 173.444 174.900 -0.014 0.000 1.615 105 G CA -0.396 44.618 45.100 -0.144 0.000 0.889 105 G HN 1.089 nan 8.290 nan 0.000 0.647 106 F N -0.924 119.001 119.950 -0.041 0.000 2.726 106 F HA 0.861 5.388 4.527 0.000 0.000 0.324 106 F C -1.327 174.439 175.800 -0.058 0.000 1.140 106 F CA -1.466 56.507 58.000 -0.046 0.000 0.964 106 F CB 1.311 40.288 39.000 -0.038 0.000 1.399 106 F HN 0.277 nan 8.300 nan 0.000 0.491 107 D N 1.757 122.294 120.400 0.228 0.000 2.308 107 D HA 0.433 5.073 4.640 0.000 0.000 0.242 107 D C -1.229 175.195 176.300 0.207 0.000 1.059 107 D CA -0.064 53.999 54.000 0.105 0.000 0.830 107 D CB 2.337 43.136 40.800 -0.000 0.000 1.161 107 D HN 0.698 nan 8.370 nan 0.000 0.494 108 L N 1.528 122.852 121.223 0.167 0.000 2.287 108 L HA 0.402 4.742 4.340 0.000 0.000 0.287 108 L C -0.692 176.222 176.870 0.073 0.000 1.022 108 L CA -0.208 54.721 54.840 0.149 0.000 0.814 108 L CB 0.803 42.979 42.059 0.194 0.000 1.217 108 L HN 0.174 nan 8.230 nan 0.000 0.420 109 S N 4.235 119.956 115.700 0.035 0.000 2.474 109 S HA 0.730 5.201 4.470 0.000 0.000 0.321 109 S C 0.144 174.745 174.600 0.002 0.000 1.080 109 S CA -0.282 57.933 58.200 0.026 0.000 1.106 109 S CB 1.608 64.822 63.200 0.022 0.000 0.984 109 S HN 0.725 nan 8.310 nan 0.000 0.464 110 A N 2.526 125.372 122.820 0.043 0.000 2.958 110 A HA 0.668 4.989 4.320 0.000 0.000 0.214 110 A C 0.859 178.507 177.584 0.107 0.000 0.902 110 A CA -0.036 52.041 52.037 0.066 0.000 1.136 110 A CB -0.691 18.372 19.000 0.105 0.000 1.250 110 A HN 1.426 nan 8.150 nan 0.000 0.497 111 G N -0.296 108.539 108.800 0.058 0.000 2.611 111 G HA2 -0.361 3.599 3.960 0.000 0.000 0.301 111 G HA3 -0.361 3.599 3.960 0.000 0.000 0.301 111 G C 0.921 175.826 174.900 0.009 0.000 1.233 111 G CA 0.494 45.616 45.100 0.036 0.000 0.993 111 G HN 1.123 nan 8.290 nan 0.000 0.553 112 C N 1.742 120.999 119.300 -0.071 0.000 2.525 112 C HA 0.672 5.133 4.460 0.000 0.000 0.313 112 C C 2.258 177.168 174.990 -0.133 0.000 1.311 112 C CA 0.581 59.445 59.018 -0.257 0.000 1.725 112 C CB -1.089 26.143 27.740 -0.846 0.000 1.926 112 C HN 1.078 nan 8.230 nan 0.000 0.595 113 A N 0.345 123.201 122.820 0.060 0.000 2.348 113 A HA 0.420 4.740 4.320 0.000 0.000 0.224 113 A C 2.122 179.841 177.584 0.225 0.000 1.227 113 A CA 0.860 52.975 52.037 0.130 0.000 0.885 113 A CB -0.406 18.710 19.000 0.193 0.000 0.933 113 A HN 0.497 nan 8.150 nan 0.000 0.506 114 G N 0.070 109.005 108.800 0.224 0.000 2.529 114 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 114 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 114 G C 1.362 176.412 174.900 0.250 0.000 1.177 114 G CA 1.433 46.682 45.100 0.247 0.000 0.773 114 G HN 0.444 nan 8.290 nan 0.000 0.573 115 F N 2.332 122.324 119.950 0.071 0.000 2.069 115 F HA -0.037 4.490 4.527 0.001 0.000 0.298 115 F C 2.729 178.560 175.800 0.053 0.000 1.113 115 F CA 1.835 59.866 58.000 0.052 0.000 1.214 115 F CB -0.645 38.373 39.000 0.030 0.000 0.978 115 F HN 0.139 nan 8.300 nan 0.000 0.474 116 G N -1.363 107.514 108.800 0.127 0.000 2.469 116 G HA2 -0.328 3.633 3.960 0.000 0.000 0.219 116 G HA3 -0.328 3.633 3.960 0.000 0.000 0.219 116 G C 1.479 176.335 174.900 -0.074 0.000 1.150 116 G CA 1.188 46.277 45.100 -0.019 0.000 0.763 116 G HN 0.414 nan 8.290 nan 0.000 0.561 117 Y N 1.173 121.478 120.300 0.010 0.000 2.200 117 Y HA 0.104 4.654 4.550 0.000 0.000 0.290 117 Y C 3.134 179.019 175.900 -0.024 0.000 1.137 117 Y CA 0.653 58.754 58.100 0.002 0.000 1.163 117 Y CB -0.623 37.850 38.460 0.021 0.000 0.988 117 Y HN 0.265 nan 8.280 nan 0.000 0.518 118 A N -0.151 122.732 122.820 0.105 0.000 1.877 118 A HA -0.157 4.163 4.320 0.000 0.000 0.216 118 A C 2.333 179.847 177.584 -0.117 0.000 1.186 118 A CA 1.422 53.458 52.037 -0.001 0.000 0.620 118 A CB -1.139 17.831 19.000 -0.051 0.000 0.822 118 A HN 0.473 nan 8.150 nan 0.000 0.443 119 L N -0.632 120.423 121.223 -0.280 0.000 2.012 119 L HA -0.189 4.152 4.340 0.000 0.000 0.210 119 L C 2.708 179.510 176.870 -0.113 0.000 1.073 119 L CA 1.430 56.098 54.840 -0.286 0.000 0.748 119 L CB -0.706 41.103 42.059 -0.417 0.000 0.891 119 L HN 0.510 nan 8.230 nan 0.000 0.431 120 G N -1.032 107.735 108.800 -0.053 0.000 2.459 120 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 120 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 120 G C 1.655 176.576 174.900 0.034 0.000 1.183 120 G CA 0.838 45.942 45.100 0.008 0.000 0.776 120 G HN 0.545 nan 8.290 nan 0.000 0.552 121 A N 1.104 123.963 122.820 0.066 0.000 1.902 121 A HA 0.253 4.573 4.320 0.000 0.000 0.217 121 A C 2.833 180.455 177.584 0.064 0.000 1.181 121 A CA 2.373 54.467 52.037 0.095 0.000 0.623 121 A CB -0.865 18.243 19.000 0.180 0.000 0.818 121 A HN 0.829 nan 8.150 nan 0.000 0.443 122 A N 0.056 122.883 122.820 0.012 0.000 1.841 122 A HA 0.098 4.419 4.320 0.000 0.000 0.216 122 A C 2.578 180.156 177.584 -0.011 0.000 1.199 122 A CA 2.546 54.570 52.037 -0.021 0.000 0.621 122 A CB -1.347 17.609 19.000 -0.074 0.000 0.835 122 A HN 1.210 nan 8.150 nan 0.000 0.445 123 A N -0.252 122.557 122.820 -0.019 0.000 1.917 123 A HA -0.267 4.053 4.320 0.000 0.000 0.219 123 A C 1.768 179.355 177.584 0.006 0.000 1.182 123 A CA 2.324 54.355 52.037 -0.009 0.000 0.633 123 A CB -0.805 18.188 19.000 -0.012 0.000 0.819 123 A HN 0.500 nan 8.150 nan 0.000 0.448 124 D N -1.183 119.227 120.400 0.017 0.000 2.144 124 D HA -0.116 4.524 4.640 0.000 0.000 0.200 124 D C 1.910 178.226 176.300 0.026 0.000 0.978 124 D CA 1.349 55.364 54.000 0.024 0.000 0.833 124 D CB -0.304 40.517 40.800 0.034 0.000 0.961 124 D HN 0.525 nan 8.370 nan 0.000 0.470 125 M N -0.193 119.427 119.600 0.033 0.000 2.132 125 M HA -0.093 4.387 4.480 0.000 0.000 0.263 125 M C 1.791 178.104 176.300 0.021 0.000 1.065 125 M CA 1.228 56.549 55.300 0.036 0.000 1.122 125 M CB 0.080 32.712 32.600 0.054 0.000 1.365 125 M HN -0.046 nan 8.290 nan 0.000 0.411 126 I N -0.474 120.104 120.570 0.012 0.000 2.252 126 I HA -0.271 3.899 4.170 0.000 0.000 0.245 126 I C 2.416 178.538 176.117 0.007 0.000 1.102 126 I CA 1.122 62.426 61.300 0.006 0.000 1.385 126 I CB -0.465 37.535 38.000 -0.001 0.000 1.064 126 I HN 0.247 nan 8.210 nan 0.000 0.414 127 R N 0.704 121.210 120.500 0.009 0.000 2.096 127 R HA -0.090 4.250 4.340 0.000 0.000 0.235 127 R C 2.325 178.631 176.300 0.010 0.000 1.127 127 R CA 1.443 57.548 56.100 0.009 0.000 0.968 127 R CB -0.674 29.632 30.300 0.010 0.000 0.861 127 R HN 0.444 nan 8.270 nan 0.000 0.440 128 G N -0.654 108.154 108.800 0.012 0.000 2.598 128 G HA2 0.011 3.972 3.960 0.000 0.000 0.215 128 G HA3 0.011 3.972 3.960 0.000 0.000 0.215 128 G C 0.908 175.814 174.900 0.011 0.000 1.131 128 G CA 0.666 45.774 45.100 0.012 0.000 0.785 128 G HN 0.509 nan 8.290 nan 0.000 0.539 129 G N -1.317 107.489 108.800 0.010 0.000 2.141 129 G HA2 -0.118 3.842 3.960 0.000 0.000 0.231 129 G HA3 -0.118 3.842 3.960 0.000 0.000 0.231 129 G C 1.228 176.134 174.900 0.010 0.000 0.984 129 G CA 0.615 45.720 45.100 0.009 0.000 0.660 129 G HN 1.012 nan 8.290 nan 0.000 0.525 130 G N -0.304 108.505 108.800 0.015 0.000 2.448 130 G HA2 0.542 4.502 3.960 0.000 0.000 0.218 130 G HA3 0.542 4.502 3.960 0.000 0.000 0.218 130 G C 0.742 175.652 174.900 0.016 0.000 1.135 130 G CA 2.210 47.321 45.100 0.019 0.000 0.784 130 G HN 1.910 nan 8.290 nan 0.000 0.543 131 A N -2.246 120.580 122.820 0.011 0.000 2.602 131 A HA 0.788 5.108 4.320 0.000 0.000 0.290 131 A C 0.420 178.004 177.584 0.000 0.000 1.114 131 A CA 0.413 52.452 52.037 0.003 0.000 0.683 131 A CB 0.617 19.616 19.000 -0.002 0.000 1.281 131 A HN 0.800 nan 8.150 nan 0.000 0.416 132 A N -0.642 122.176 122.820 -0.003 0.000 2.013 132 A HA 0.570 4.890 4.320 0.000 0.000 0.204 132 A C 0.664 178.245 177.584 -0.006 0.000 1.262 132 A CA 1.560 53.595 52.037 -0.003 0.000 0.800 132 A CB 0.154 19.153 19.000 -0.002 0.000 0.909 132 A HN 1.112 nan 8.150 nan 0.000 0.472 133 T N 0.267 114.814 114.554 -0.010 0.000 2.971 133 T HA 0.672 5.022 4.350 0.000 0.000 0.304 133 T C -0.759 173.927 174.700 -0.023 0.000 1.038 133 T CA -0.157 61.935 62.100 -0.014 0.000 1.007 133 T CB 1.494 70.356 68.868 -0.010 0.000 1.055 133 T HN 0.239 nan 8.240 nan 0.000 0.451 134 M N 2.590 122.173 119.600 -0.029 0.000 2.550 134 M HA 0.540 5.020 4.480 0.000 0.000 0.292 134 M C -1.333 174.940 176.300 -0.045 0.000 1.221 134 M CA -0.881 54.391 55.300 -0.046 0.000 0.873 134 M CB 2.490 35.053 32.600 -0.061 0.000 1.727 134 M HN 0.351 nan 8.290 nan 0.000 0.459 135 L N 1.704 122.892 121.223 -0.057 0.000 2.325 135 L HA 0.698 5.038 4.340 0.000 0.000 0.279 135 L C -0.952 175.875 176.870 -0.072 0.000 1.054 135 L CA -0.834 53.978 54.840 -0.047 0.000 0.804 135 L CB 1.662 43.697 42.059 -0.041 0.000 1.200 135 L HN 0.373 nan 8.230 nan 0.000 0.436 136 V N 3.800 123.690 119.914 -0.040 0.000 2.525 136 V HA 0.428 4.548 4.120 0.000 0.000 0.299 136 V C -0.774 175.367 176.094 0.079 0.000 1.034 136 V CA -0.620 61.651 62.300 -0.048 0.000 0.863 136 V CB 2.333 34.065 31.823 -0.152 0.000 0.999 136 V HN 0.428 nan 8.190 nan 0.000 0.423 137 V N 4.883 124.845 119.914 0.080 0.000 2.482 137 V HA 0.815 4.935 4.120 0.000 0.000 0.295 137 V C 0.381 176.560 176.094 0.141 0.000 1.026 137 V CA 0.006 62.381 62.300 0.125 0.000 0.856 137 V CB 1.636 33.489 31.823 0.050 0.000 1.001 137 V HN 0.951 nan 8.190 nan 0.000 0.424 138 G N 3.769 112.686 108.800 0.196 0.000 2.349 138 G HA2 0.527 4.487 3.960 0.000 0.000 0.281 138 G HA3 0.527 4.487 3.960 0.000 0.000 0.281 138 G C -0.224 174.715 174.900 0.064 0.000 1.182 138 G CA 0.091 45.270 45.100 0.133 0.000 0.899 138 G HN 0.932 nan 8.290 nan 0.000 0.455 139 T N 0.947 115.531 114.554 0.050 0.000 2.933 139 T HA 0.588 4.939 4.350 0.000 0.000 0.305 139 T C -1.493 173.224 174.700 0.027 0.000 1.092 139 T CA -0.570 61.554 62.100 0.040 0.000 1.008 139 T CB 2.037 70.921 68.868 0.026 0.000 1.102 139 T HN 0.480 nan 8.240 nan 0.000 0.469 140 E N 2.153 122.377 120.200 0.040 0.000 2.343 140 E HA 0.336 4.687 4.350 0.000 0.000 0.288 140 E C -1.392 175.236 176.600 0.047 0.000 0.907 140 E CA -0.447 55.973 56.400 0.033 0.000 0.792 140 E CB 1.467 31.204 29.700 0.063 0.000 1.275 140 E HN 0.475 nan 8.360 nan 0.000 0.402 141 K N 5.297 125.716 120.400 0.032 0.000 2.459 141 K HA 0.295 4.615 4.320 0.000 0.000 0.218 141 K C 0.220 176.896 176.600 0.126 0.000 1.067 141 K CA -0.040 56.295 56.287 0.079 0.000 1.045 141 K CB 0.193 32.769 32.500 0.126 0.000 1.623 141 K HN 0.593 nan 8.250 nan 0.000 0.509 142 L N 0.673 121.935 121.223 0.065 0.000 2.270 142 L HA -0.086 4.254 4.340 0.000 0.000 0.210 142 L C 2.039 178.896 176.870 -0.022 0.000 1.104 142 L CA 0.465 55.337 54.840 0.054 0.000 0.804 142 L CB -0.132 41.977 42.059 0.083 0.000 0.937 142 L HN 0.488 nan 8.230 nan 0.000 0.450 143 S N 0.662 116.246 115.700 -0.193 0.000 2.412 143 S HA -0.209 4.261 4.470 0.000 0.000 0.246 143 S C -0.480 174.026 174.600 -0.157 0.000 1.073 143 S CA 2.384 60.325 58.200 -0.431 0.000 1.186 143 S CB -1.282 61.488 63.200 -0.717 0.000 1.084 143 S HN 0.316 nan 8.310 nan 0.000 0.434 144 P HA -0.004 nan 4.420 nan 0.000 0.228 144 P C 1.196 178.497 177.300 0.001 0.000 1.151 144 P CA 1.237 64.306 63.100 -0.052 0.000 0.770 144 P CB -0.300 31.321 31.700 -0.131 0.000 0.786 145 T N -4.504 110.073 114.554 0.039 0.000 3.069 145 T HA 0.200 4.550 4.350 0.000 0.000 0.252 145 T C 0.595 175.428 174.700 0.222 0.000 1.053 145 T CA -0.183 61.971 62.100 0.091 0.000 0.964 145 T CB -0.692 68.200 68.868 0.040 0.000 1.005 145 T HN -0.084 nan 8.240 nan 0.000 0.532 146 I N 2.738 123.402 120.570 0.156 0.000 2.441 146 I HA 0.249 4.419 4.170 0.000 0.000 0.287 146 I C 0.031 176.099 176.117 -0.082 0.000 1.049 146 I CA -0.542 60.809 61.300 0.085 0.000 1.381 146 I CB 0.710 38.768 38.000 0.096 0.000 1.409 146 I HN 0.074 nan 8.210 nan 0.000 0.523 147 D N 6.838 126.997 120.400 -0.401 0.000 2.393 147 D HA 0.115 4.755 4.640 0.000 0.000 0.232 147 D C 0.791 176.892 176.300 -0.331 0.000 1.192 147 D CA -0.377 53.126 54.000 -0.829 0.000 0.882 147 D CB 0.942 41.194 40.800 -0.913 0.000 1.038 147 D HN 0.304 nan 8.370 nan 0.000 0.499 148 M N 3.080 122.521 119.600 -0.265 0.000 2.623 148 M HA -0.098 4.382 4.480 0.000 0.000 0.258 148 M C 0.415 176.507 176.300 -0.346 0.000 1.067 148 M CA 0.923 56.077 55.300 -0.243 0.000 1.068 148 M CB -0.714 31.723 32.600 -0.272 0.000 1.409 148 M HN 0.506 nan 8.290 nan 0.000 0.504 149 Y N -2.021 118.196 120.300 -0.138 0.000 2.458 149 Y HA 0.145 4.696 4.550 0.000 0.000 0.254 149 Y C 0.886 176.732 175.900 -0.089 0.000 1.120 149 Y CA -0.660 57.383 58.100 -0.096 0.000 1.282 149 Y CB 0.299 38.700 38.460 -0.099 0.000 1.109 149 Y HN 0.020 nan 8.280 nan 0.000 0.526 150 D N 2.042 122.440 120.400 -0.004 0.000 2.398 150 D HA -0.026 4.614 4.640 0.000 0.000 0.250 150 D C 1.071 177.368 176.300 -0.005 0.000 1.287 150 D CA -0.032 53.956 54.000 -0.022 0.000 0.992 150 D CB 0.454 41.210 40.800 -0.074 0.000 1.071 150 D HN 0.467 nan 8.370 nan 0.000 0.514 151 R N 1.947 122.473 120.500 0.043 0.000 2.341 151 R HA -0.012 4.329 4.340 0.000 0.000 0.213 151 R C 1.583 177.980 176.300 0.162 0.000 1.082 151 R CA 1.104 57.262 56.100 0.097 0.000 1.017 151 R CB -0.125 30.204 30.300 0.048 0.000 0.860 151 R HN 0.287 nan 8.270 nan 0.000 0.473 152 G N 0.826 109.660 108.800 0.057 0.000 2.545 152 G HA2 -0.178 3.783 3.960 0.000 0.000 0.212 152 G HA3 -0.178 3.783 3.960 0.000 0.000 0.212 152 G C 0.955 175.759 174.900 -0.159 0.000 1.144 152 G CA 0.321 45.460 45.100 0.066 0.000 0.813 152 G HN 0.619 nan 8.290 nan 0.000 0.531 153 N N -1.064 117.443 118.700 -0.322 0.000 2.082 153 N HA -0.048 4.692 4.740 0.000 0.000 0.228 153 N C 1.671 176.896 175.510 -0.475 0.000 1.341 153 N CA 0.654 53.448 53.050 -0.426 0.000 0.873 153 N CB -0.816 37.686 38.487 0.024 0.000 1.137 153 N HN 0.212 nan 8.380 nan 0.000 0.505 154 C N 0.480 119.514 119.300 -0.445 0.000 2.413 154 C HA 0.013 4.473 4.460 0.000 0.000 0.277 154 C C 1.832 176.782 174.990 -0.067 0.000 1.265 154 C CA 0.516 59.444 59.018 -0.150 0.000 1.752 154 C CB -1.897 25.813 27.740 -0.050 0.000 1.998 154 C HN 0.443 nan 8.230 nan 0.000 0.489 155 F N -0.291 119.727 119.950 0.114 0.000 2.731 155 F HA 0.514 5.041 4.527 0.000 0.000 0.304 155 F C 1.444 177.275 175.800 0.052 0.000 1.133 155 F CA -0.791 57.264 58.000 0.091 0.000 1.380 155 F CB -1.080 37.970 39.000 0.084 0.000 1.079 155 F HN 0.159 nan 8.300 nan 0.000 0.550 156 I N -1.117 119.392 120.570 -0.102 0.000 2.947 156 I HA 0.115 4.285 4.170 0.000 0.000 0.263 156 I C 0.414 176.373 176.117 -0.263 0.000 1.130 156 I CA 0.089 61.245 61.300 -0.240 0.000 1.448 156 I CB 0.070 37.697 38.000 -0.622 0.000 1.222 156 I HN -0.125 nan 8.210 nan 0.000 0.453 157 F N 1.094 121.099 119.950 0.092 0.000 2.371 157 F HA 0.584 5.112 4.527 0.000 0.000 0.329 157 F C 0.520 176.432 175.800 0.187 0.000 1.107 157 F CA -0.387 57.680 58.000 0.110 0.000 1.137 157 F CB 0.774 39.819 39.000 0.074 0.000 1.214 157 F HN -0.061 nan 8.300 nan 0.000 0.536 158 A N 0.799 123.823 122.820 0.341 0.000 2.524 158 A HA 0.627 4.947 4.320 0.000 0.000 0.303 158 A C -1.825 175.866 177.584 0.178 0.000 1.195 158 A CA -0.904 51.318 52.037 0.308 0.000 0.651 158 A CB 1.216 20.402 19.000 0.310 0.000 1.323 158 A HN 0.569 nan 8.150 nan 0.000 0.479 159 D N -0.749 119.744 120.400 0.155 0.000 2.340 159 D HA 0.693 5.333 4.640 0.000 0.000 0.240 159 D C 0.034 176.380 176.300 0.076 0.000 1.001 159 D CA 0.650 54.706 54.000 0.093 0.000 0.888 159 D CB 1.954 42.789 40.800 0.059 0.000 1.310 159 D HN 1.387 nan 8.370 nan 0.000 0.474 160 G N -0.903 107.940 108.800 0.072 0.000 2.336 160 G HA2 0.571 4.531 3.960 0.000 0.000 0.300 160 G HA3 0.571 4.531 3.960 0.000 0.000 0.300 160 G C -2.059 172.896 174.900 0.092 0.000 1.375 160 G CA -0.195 44.939 45.100 0.056 0.000 0.885 160 G HN 0.669 nan 8.290 nan 0.000 0.599 161 A N -1.184 121.705 122.820 0.115 0.000 2.547 161 A HA 1.092 5.413 4.320 0.000 0.000 0.297 161 A C -0.325 177.312 177.584 0.089 0.000 1.056 161 A CA 0.474 52.572 52.037 0.103 0.000 0.688 161 A CB 1.370 20.447 19.000 0.127 0.000 1.282 161 A HN 2.596 nan 8.150 nan 0.000 0.400 162 A N 0.455 123.301 122.820 0.043 0.000 2.449 162 A HA 0.982 5.302 4.320 0.000 0.000 0.302 162 A C -0.336 177.282 177.584 0.057 0.000 1.048 162 A CA 0.048 52.104 52.037 0.031 0.000 0.708 162 A CB 1.465 20.448 19.000 -0.029 0.000 1.274 162 A HN 2.554 nan 8.150 nan 0.000 0.410 163 A N 0.714 123.581 122.820 0.078 0.000 2.401 163 A HA 0.857 5.177 4.320 0.000 0.000 0.310 163 A C -0.316 177.343 177.584 0.125 0.000 1.075 163 A CA -0.136 51.969 52.037 0.113 0.000 0.746 163 A CB 1.359 20.400 19.000 0.068 0.000 1.277 163 A HN 2.217 nan 8.150 nan 0.000 0.425 164 V N -0.779 119.230 119.914 0.159 0.000 2.960 164 V HA 0.872 4.992 4.120 0.000 0.000 0.315 164 V C -0.493 175.636 176.094 0.058 0.000 1.087 164 V CA -0.841 61.533 62.300 0.124 0.000 0.982 164 V CB 1.440 33.377 31.823 0.190 0.000 1.039 164 V HN 0.680 nan 8.190 nan 0.000 0.437 165 V N 2.780 122.719 119.914 0.040 0.000 2.435 165 V HA 0.565 4.685 4.120 0.000 0.000 0.290 165 V C -0.208 175.891 176.094 0.008 0.000 1.030 165 V CA -0.417 61.892 62.300 0.015 0.000 0.881 165 V CB 1.584 33.415 31.823 0.013 0.000 0.983 165 V HN 0.770 nan 8.190 nan 0.000 0.445 166 V N 4.237 124.146 119.914 -0.009 0.000 2.378 166 V HA 0.921 5.041 4.120 0.000 0.000 0.288 166 V C 0.504 176.591 176.094 -0.011 0.000 1.016 166 V CA 0.008 62.301 62.300 -0.013 0.000 0.840 166 V CB 1.143 32.947 31.823 -0.032 0.000 0.994 166 V HN 1.036 nan 8.190 nan 0.000 0.431 167 G N 2.775 111.573 108.800 -0.004 0.000 2.727 167 G HA2 0.562 4.523 3.960 0.000 0.000 0.289 167 G HA3 0.562 4.523 3.960 0.000 0.000 0.289 167 G C -1.037 173.863 174.900 0.001 0.000 1.418 167 G CA -0.658 44.441 45.100 -0.002 0.000 0.818 167 G HN 0.617 nan 8.290 nan 0.000 0.486 168 E N -0.645 119.556 120.200 0.002 0.000 2.467 168 E HA 0.382 4.732 4.350 0.000 0.000 0.264 168 E C 0.041 176.644 176.600 0.005 0.000 1.020 168 E CA 0.537 56.940 56.400 0.003 0.000 0.945 168 E CB 0.400 30.102 29.700 0.003 0.000 0.942 168 E HN 0.585 nan 8.360 nan 0.000 0.449 169 T N 0.869 115.427 114.554 0.006 0.000 2.883 169 T HA 0.321 4.671 4.350 0.000 0.000 0.301 169 T C -2.225 172.480 174.700 0.008 0.000 1.158 169 T CA -1.459 60.646 62.100 0.008 0.000 1.007 169 T CB 1.380 70.254 68.868 0.010 0.000 1.186 169 T HN 0.215 nan 8.240 nan 0.000 0.499 170 P HA 0.142 nan 4.420 nan 0.000 0.215 170 P C 0.265 177.570 177.300 0.008 0.000 1.153 170 P CA 1.508 64.612 63.100 0.008 0.000 0.853 170 P CB -0.059 31.646 31.700 0.008 0.000 0.788 171 F N -1.451 118.504 119.950 0.009 0.000 2.577 171 F HA 0.632 5.159 4.527 0.000 0.000 0.318 171 F C 0.245 176.052 175.800 0.011 0.000 1.065 171 F CA -1.538 56.468 58.000 0.010 0.000 0.929 171 F CB 0.335 39.341 39.000 0.010 0.000 1.237 171 F HN -0.309 nan 8.300 nan 0.000 0.468 172 Q N 1.743 121.549 119.800 0.011 0.000 2.320 172 Q HA 0.409 4.749 4.340 0.000 0.000 0.311 172 Q C 0.947 176.956 176.000 0.015 0.000 1.083 172 Q CA 1.133 56.943 55.803 0.012 0.000 1.001 172 Q CB 1.048 29.793 28.738 0.012 0.000 1.074 172 Q HN 1.145 nan 8.270 nan 0.000 0.379 173 G N 4.252 113.061 108.800 0.015 0.000 2.945 173 G HA2 0.230 4.190 3.960 0.000 0.000 0.225 173 G HA3 0.230 4.190 3.960 0.000 0.000 0.225 173 G C -0.254 174.659 174.900 0.022 0.000 1.046 173 G CA -0.147 44.965 45.100 0.019 0.000 0.842 173 G HN 0.541 nan 8.290 nan 0.000 0.543 174 I N 1.878 122.458 120.570 0.017 0.000 2.468 174 I HA 0.418 4.588 4.170 0.000 0.000 0.285 174 I C 0.722 176.848 176.117 0.016 0.000 1.039 174 I CA -0.998 60.312 61.300 0.016 0.000 1.074 174 I CB 0.871 38.873 38.000 0.004 0.000 1.228 174 I HN -0.001 nan 8.210 nan 0.000 0.436 175 G N 6.720 115.533 108.800 0.021 0.000 2.588 175 G HA2 0.549 4.509 3.960 0.000 0.000 0.278 175 G HA3 0.549 4.509 3.960 0.000 0.000 0.278 175 G C -2.671 172.240 174.900 0.019 0.000 1.307 175 G CA -0.896 44.216 45.100 0.021 0.000 1.016 175 G HN 0.340 nan 8.290 nan 0.000 0.503 176 P HA 0.213 nan 4.420 nan 0.000 0.269 176 P C -0.139 177.175 177.300 0.024 0.000 1.209 176 P CA 0.036 63.150 63.100 0.023 0.000 0.776 176 P CB 0.602 32.317 31.700 0.024 0.000 0.876 177 T N 1.979 116.546 114.554 0.023 0.000 2.761 177 T HA 0.258 4.608 4.350 0.000 0.000 0.296 177 T C 0.087 174.802 174.700 0.025 0.000 0.934 177 T CA -0.241 61.868 62.100 0.014 0.000 1.091 177 T CB 0.208 69.079 68.868 0.005 0.000 0.896 177 T HN 0.035 nan 8.240 nan 0.000 0.515 178 V N 3.264 123.200 119.914 0.036 0.000 2.370 178 V HA 0.780 4.900 4.120 0.000 0.000 0.283 178 V C 0.166 176.314 176.094 0.089 0.000 1.023 178 V CA -0.417 61.928 62.300 0.076 0.000 0.857 178 V CB 0.838 32.718 31.823 0.096 0.000 0.985 178 V HN 1.122 nan 8.190 nan 0.000 0.443 179 A N 3.832 126.684 122.820 0.053 0.000 2.594 179 A HA 1.055 5.375 4.320 0.000 0.000 0.291 179 A C -0.172 177.230 177.584 -0.304 0.000 1.105 179 A CA -0.019 51.922 52.037 -0.160 0.000 0.694 179 A CB 2.146 20.944 19.000 -0.338 0.000 1.291 179 A HN 1.362 nan 8.150 nan 0.000 0.410 180 G N -0.976 107.277 108.800 -0.912 0.000 2.427 180 G HA2 0.668 4.629 3.960 0.000 0.000 0.306 180 G HA3 0.668 4.629 3.960 0.000 0.000 0.306 180 G C -1.002 173.529 174.900 -0.615 0.000 1.280 180 G CA 0.398 45.082 45.100 -0.694 0.000 0.837 180 G HN 1.467 nan 8.290 nan 0.000 0.482 181 S N -1.122 114.485 115.700 -0.155 0.000 2.656 181 S HA 0.692 5.162 4.470 0.000 0.000 0.273 181 S C -2.081 172.617 174.600 0.164 0.000 1.168 181 S CA -0.583 57.641 58.200 0.040 0.000 0.817 181 S CB 2.293 65.500 63.200 0.012 0.000 1.146 181 S HN 0.759 nan 8.310 nan 0.000 0.475 182 D N 0.110 120.552 120.400 0.071 0.000 2.364 182 D HA 0.403 5.043 4.640 0.000 0.000 0.251 182 D C 0.932 177.194 176.300 -0.064 0.000 1.282 182 D CA -0.301 53.708 54.000 0.016 0.000 0.927 182 D CB 0.295 41.082 40.800 -0.021 0.000 1.267 182 D HN 0.611 nan 8.370 nan 0.000 0.531 183 G N 1.609 110.393 108.800 -0.025 0.000 2.470 183 G HA2 -0.223 3.738 3.960 0.000 0.000 0.220 183 G HA3 -0.223 3.738 3.960 0.000 0.000 0.220 183 G C 1.249 176.125 174.900 -0.040 0.000 1.121 183 G CA 0.418 45.497 45.100 -0.036 0.000 0.766 183 G HN 0.356 nan 8.290 nan 0.000 0.553 184 E N 0.627 120.808 120.200 -0.031 0.000 2.204 184 E HA -0.073 4.277 4.350 0.000 0.000 0.194 184 E C 2.007 178.582 176.600 -0.042 0.000 0.989 184 E CA 0.718 57.104 56.400 -0.024 0.000 0.824 184 E CB -0.075 29.624 29.700 -0.002 0.000 0.756 184 E HN 0.593 nan 8.360 nan 0.000 0.477 185 Q N -0.442 119.307 119.800 -0.085 0.000 2.211 185 Q HA 0.359 4.699 4.340 0.000 0.000 0.231 185 Q C 1.384 177.315 176.000 -0.115 0.000 0.865 185 Q CA 0.081 55.821 55.803 -0.105 0.000 0.997 185 Q CB 0.763 29.398 28.738 -0.171 0.000 1.101 185 Q HN 0.108 nan 8.270 nan 0.000 0.468 186 A N 1.129 123.898 122.820 -0.086 0.000 1.986 186 A HA -0.230 4.091 4.320 0.000 0.000 0.220 186 A C 1.575 179.126 177.584 -0.055 0.000 1.171 186 A CA 1.659 53.651 52.037 -0.073 0.000 0.640 186 A CB -0.130 18.840 19.000 -0.051 0.000 0.811 186 A HN 0.246 nan 8.150 nan 0.000 0.451 187 D N -0.389 119.986 120.400 -0.042 0.000 2.350 187 D HA 0.085 4.725 4.640 0.000 0.000 0.216 187 D C 2.079 178.371 176.300 -0.015 0.000 0.968 187 D CA 0.928 54.913 54.000 -0.026 0.000 0.894 187 D CB -0.161 40.629 40.800 -0.017 0.000 0.909 187 D HN 0.444 nan 8.370 nan 0.000 0.520 188 A N 0.264 123.070 122.820 -0.023 0.000 1.883 188 A HA -0.091 4.229 4.320 0.000 0.000 0.217 188 A C 1.160 178.764 177.584 0.033 0.000 1.186 188 A CA 0.879 52.918 52.037 0.004 0.000 0.624 188 A CB -0.100 18.887 19.000 -0.021 0.000 0.822 188 A HN 0.238 nan 8.150 nan 0.000 0.444 189 I N -0.196 120.386 120.570 0.019 0.000 2.418 189 I HA 0.475 4.646 4.170 0.000 0.000 0.287 189 I C -0.148 175.971 176.117 0.003 0.000 1.008 189 I CA -0.606 60.721 61.300 0.044 0.000 1.104 189 I CB 1.653 39.704 38.000 0.084 0.000 1.264 189 I HN 0.513 nan 8.210 nan 0.000 0.438 190 R N 4.433 124.925 120.500 -0.013 0.000 2.712 190 R HA 0.413 4.753 4.340 0.000 0.000 0.272 190 R C -1.762 174.493 176.300 -0.076 0.000 1.032 190 R CA -1.026 55.048 56.100 -0.044 0.000 0.874 190 R CB 1.666 31.941 30.300 -0.042 0.000 1.256 190 R HN 0.570 nan 8.270 nan 0.000 0.468 191 Q N 1.340 121.072 119.800 -0.113 0.000 2.322 191 Q HA 0.114 4.454 4.340 0.000 0.000 0.256 191 Q C -0.160 175.731 176.000 -0.181 0.000 0.960 191 Q CA -0.358 55.334 55.803 -0.186 0.000 0.934 191 Q CB 1.357 29.929 28.738 -0.277 0.000 1.200 191 Q HN 0.694 nan 8.270 nan 0.000 0.435 192 D N 4.294 124.601 120.400 -0.155 0.000 2.178 192 D HA -0.107 4.533 4.640 0.000 0.000 0.202 192 D C 0.241 176.457 176.300 -0.140 0.000 0.974 192 D CA 1.127 55.060 54.000 -0.111 0.000 0.841 192 D CB 0.053 40.818 40.800 -0.058 0.000 0.953 192 D HN 0.485 nan 8.370 nan 0.000 0.478 193 I N 1.910 122.341 120.570 -0.233 0.000 2.436 193 I HA 0.137 4.308 4.170 0.000 0.000 0.289 193 I C -0.092 175.827 176.117 -0.330 0.000 1.010 193 I CA -1.222 59.947 61.300 -0.218 0.000 1.098 193 I CB 1.848 39.739 38.000 -0.182 0.000 1.266 193 I HN -0.034 nan 8.210 nan 0.000 0.434 194 D N 4.234 124.515 120.400 -0.199 0.000 2.399 194 D HA -0.046 4.594 4.640 0.000 0.000 0.241 194 D C 0.440 176.687 176.300 -0.089 0.000 1.133 194 D CA -0.261 53.626 54.000 -0.189 0.000 0.890 194 D CB 1.160 41.929 40.800 -0.050 0.000 1.201 194 D HN 0.584 nan 8.370 nan 0.000 0.432 195 W N 0.652 121.987 121.300 0.059 0.000 2.374 195 W HA -0.128 4.532 4.660 0.000 0.000 0.288 195 W C 2.259 178.862 176.519 0.140 0.000 1.218 195 W CA -0.439 56.982 57.345 0.127 0.000 1.245 195 W CB -0.114 29.396 29.460 0.084 0.000 1.126 195 W HN 0.351 nan 8.180 nan 0.000 0.545 196 I N 0.053 120.789 120.570 0.277 0.000 2.202 196 I HA -0.221 3.949 4.170 0.000 0.000 0.242 196 I C 2.248 178.429 176.117 0.107 0.000 1.091 196 I CA 1.595 62.989 61.300 0.157 0.000 1.368 196 I CB -1.671 36.391 38.000 0.103 0.000 1.058 196 I HN -0.064 nan 8.210 nan 0.000 0.410 197 T N 1.423 116.036 114.554 0.098 0.000 2.684 197 T HA -0.236 4.115 4.350 0.000 0.000 0.267 197 T C 1.763 176.519 174.700 0.095 0.000 1.036 197 T CA 1.735 63.877 62.100 0.069 0.000 1.148 197 T CB -0.547 68.350 68.868 0.047 0.000 0.863 197 T HN 0.287 nan 8.240 nan 0.000 0.436 198 F N 2.404 122.355 119.950 0.001 0.000 2.095 198 F HA -0.056 4.471 4.527 0.000 0.000 0.298 198 F C 2.425 178.249 175.800 0.040 0.000 1.104 198 F CA 1.149 59.155 58.000 0.009 0.000 1.232 198 F CB -0.888 38.115 39.000 0.004 0.000 0.987 198 F HN 0.140 nan 8.300 nan 0.000 0.475 199 A N -0.192 122.508 122.820 -0.200 0.000 2.024 199 A HA -0.221 4.099 4.320 0.000 0.000 0.220 199 A C 2.097 179.545 177.584 -0.227 0.000 1.164 199 A CA 1.810 53.667 52.037 -0.300 0.000 0.643 199 A CB -0.797 18.176 19.000 -0.046 0.000 0.806 199 A HN 0.678 nan 8.150 nan 0.000 0.451 200 Q N -1.765 117.957 119.800 -0.131 0.000 2.331 200 Q HA 0.005 4.345 4.340 0.000 0.000 0.203 200 Q C 1.501 177.436 176.000 -0.109 0.000 0.944 200 Q CA 1.126 56.873 55.803 -0.093 0.000 0.892 200 Q CB 0.067 28.780 28.738 -0.041 0.000 0.983 200 Q HN 0.780 nan 8.270 nan 0.000 0.482 201 N N -0.478 118.134 118.700 -0.146 0.000 3.192 201 N HA 0.138 4.878 4.740 0.000 0.000 0.177 201 N C -0.911 174.478 175.510 -0.202 0.000 1.460 201 N CA -0.229 52.749 53.050 -0.121 0.000 1.146 201 N CB 0.767 39.227 38.487 -0.045 0.000 1.095 201 N HN -0.030 nan 8.380 nan 0.000 0.559 202 R N -0.179 120.291 120.500 -0.050 0.000 2.795 202 R HA 0.676 5.017 4.340 0.000 0.000 0.275 202 R C -2.924 172.947 176.300 -0.715 0.000 0.981 202 R CA -1.676 54.129 56.100 -0.492 0.000 0.917 202 R CB 1.351 31.321 30.300 -0.549 0.000 1.202 202 R HN 0.088 nan 8.270 nan 0.000 0.469 203 P HA 0.261 nan 4.420 nan 0.000 0.274 203 P C -1.264 175.487 177.300 -0.915 0.000 1.231 203 P CA -0.157 62.463 63.100 -0.799 0.000 0.790 203 P CB 0.342 31.419 31.700 -1.038 0.000 0.951 204 F N -0.907 118.872 119.950 -0.286 0.000 2.692 204 F HA 0.378 4.905 4.527 0.000 0.000 0.320 204 F C -0.279 175.407 175.800 -0.191 0.000 1.123 204 F CA -1.111 56.769 58.000 -0.200 0.000 0.961 204 F CB 1.071 39.998 39.000 -0.121 0.000 1.383 204 F HN -0.022 nan 8.300 nan 0.000 0.483 205 V N 3.885 123.841 119.914 0.070 0.000 2.488 205 V HA 0.508 4.629 4.120 0.000 0.000 0.277 205 V C -0.682 175.407 176.094 -0.008 0.000 1.046 205 V CA -0.242 62.016 62.300 -0.070 0.000 0.986 205 V CB 0.291 31.948 31.823 -0.275 0.000 0.989 205 V HN 0.522 nan 8.190 nan 0.000 0.475 206 R N 5.662 126.159 120.500 -0.005 0.000 2.637 206 R HA 0.655 4.995 4.340 0.000 0.000 0.291 206 R C -1.346 174.990 176.300 0.060 0.000 0.963 206 R CA -0.782 55.337 56.100 0.031 0.000 0.901 206 R CB 1.827 32.138 30.300 0.019 0.000 1.160 206 R HN 0.681 nan 8.270 nan 0.000 0.457 207 L N 1.695 122.971 121.223 0.088 0.000 2.438 207 L HA 0.347 4.687 4.340 0.000 0.000 0.270 207 L C -0.547 176.383 176.870 0.100 0.000 0.972 207 L CA -0.199 54.714 54.840 0.122 0.000 0.831 207 L CB 1.912 44.086 42.059 0.193 0.000 1.273 207 L HN 0.417 nan 8.230 nan 0.000 0.405 208 E N 4.306 124.564 120.200 0.096 0.000 2.028 208 E HA 0.227 4.577 4.350 0.000 0.000 0.275 208 E C 1.113 177.785 176.600 0.120 0.000 1.171 208 E CA 0.339 56.793 56.400 0.091 0.000 1.186 208 E CB 0.802 30.545 29.700 0.071 0.000 1.256 208 E HN 0.898 nan 8.360 nan 0.000 0.474 209 G N 3.896 112.774 108.800 0.131 0.000 2.839 209 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 209 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 209 G C -0.859 174.149 174.900 0.180 0.000 1.271 209 G CA 0.723 45.920 45.100 0.161 0.000 0.789 209 G HN 0.379 nan 8.290 nan 0.000 0.659 210 P HA -0.259 nan 4.420 nan 0.000 0.222 210 P C 2.201 179.602 177.300 0.168 0.000 1.159 210 P CA 2.826 65.987 63.100 0.103 0.000 0.920 210 P CB -0.390 31.350 31.700 0.066 0.000 0.793 211 A N -1.284 121.629 122.820 0.154 0.000 1.933 211 A HA -0.141 4.180 4.320 0.000 0.000 0.218 211 A C 2.304 180.021 177.584 0.221 0.000 1.175 211 A CA 1.910 54.047 52.037 0.166 0.000 0.628 211 A CB -1.504 17.566 19.000 0.115 0.000 0.814 211 A HN 0.098 nan 8.150 nan 0.000 0.444 212 V N -1.499 118.552 119.914 0.228 0.000 2.591 212 V HA -0.154 3.966 4.120 0.000 0.000 0.249 212 V C 2.149 178.413 176.094 0.283 0.000 1.053 212 V CA 1.606 64.080 62.300 0.291 0.000 1.068 212 V CB -0.948 31.033 31.823 0.264 0.000 0.689 212 V HN 0.604 nan 8.190 nan 0.000 0.462 213 F N 1.451 121.448 119.950 0.078 0.000 2.031 213 F HA -0.204 4.323 4.527 0.001 0.000 0.295 213 F C 2.727 178.406 175.800 -0.203 0.000 1.133 213 F CA 1.938 59.910 58.000 -0.046 0.000 1.188 213 F CB -0.162 38.806 39.000 -0.052 0.000 0.974 213 F HN -0.077 nan 8.300 nan 0.000 0.473 214 R N -0.860 119.751 120.500 0.185 0.000 2.096 214 R HA -0.275 4.065 4.340 0.000 0.000 0.240 214 R C 2.034 178.256 176.300 -0.130 0.000 1.139 214 R CA 2.183 58.219 56.100 -0.107 0.000 0.952 214 R CB -1.252 29.189 30.300 0.234 0.000 0.854 214 R HN 0.575 nan 8.270 nan 0.000 0.436 215 W N 1.287 122.550 121.300 -0.062 0.000 2.332 215 W HA -0.212 4.448 4.660 0.000 0.000 0.321 215 W C 2.379 178.802 176.519 -0.161 0.000 1.219 215 W CA 1.992 59.316 57.345 -0.036 0.000 1.277 215 W CB -0.575 28.903 29.460 0.031 0.000 1.161 215 W HN 0.125 nan 8.180 nan 0.000 0.476 216 A N 0.838 123.461 122.820 -0.328 0.000 1.865 216 A HA -0.132 4.188 4.320 0.000 0.000 0.217 216 A C 2.122 179.226 177.584 -0.800 0.000 1.191 216 A CA 3.030 54.584 52.037 -0.805 0.000 0.623 216 A CB -1.695 16.899 19.000 -0.678 0.000 0.826 216 A HN 0.528 nan 8.150 nan 0.000 0.444 217 A N -1.735 120.635 122.820 -0.750 0.000 1.969 217 A HA 0.101 4.421 4.320 0.000 0.000 0.218 217 A C 1.626 178.952 177.584 -0.429 0.000 1.169 217 A CA 1.520 53.131 52.037 -0.710 0.000 0.635 217 A CB -0.537 17.895 19.000 -0.946 0.000 0.810 217 A HN 0.490 nan 8.150 nan 0.000 0.445 218 F N -1.179 118.624 119.950 -0.245 0.000 2.721 218 F HA 0.296 4.823 4.527 0.000 0.000 0.301 218 F C 1.872 177.519 175.800 -0.255 0.000 1.096 218 F CA 0.072 57.962 58.000 -0.184 0.000 1.308 218 F CB 0.335 39.288 39.000 -0.079 0.000 1.086 218 F HN 0.048 nan 8.300 nan 0.000 0.587 219 K N -1.014 119.205 120.400 -0.302 0.000 2.424 219 K HA 0.222 4.542 4.320 0.000 0.000 0.198 219 K C 1.728 178.024 176.600 -0.507 0.000 1.190 219 K CA 0.332 56.369 56.287 -0.416 0.000 0.935 219 K CB 0.138 32.255 32.500 -0.638 0.000 1.087 219 K HN 0.105 nan 8.250 nan 0.000 0.524 220 M N 0.640 119.880 119.600 -0.599 0.000 2.394 220 M HA 0.021 4.501 4.480 0.000 0.000 0.264 220 M C 2.036 178.150 176.300 -0.311 0.000 1.073 220 M CA 0.977 55.970 55.300 -0.511 0.000 1.111 220 M CB -1.398 30.866 32.600 -0.558 0.000 1.401 220 M HN 0.152 nan 8.290 nan 0.000 0.448 221 G N 0.719 109.362 108.800 -0.261 0.000 2.476 221 G HA2 -0.254 3.707 3.960 0.000 0.000 0.218 221 G HA3 -0.254 3.707 3.960 0.000 0.000 0.218 221 G C 1.164 175.963 174.900 -0.168 0.000 1.164 221 G CA 1.226 46.213 45.100 -0.189 0.000 0.768 221 G HN 0.347 nan 8.290 nan 0.000 0.560 222 D N -0.083 120.213 120.400 -0.173 0.000 2.117 222 D HA -0.054 4.587 4.640 0.000 0.000 0.198 222 D C 2.798 179.009 176.300 -0.147 0.000 0.982 222 D CA 0.616 54.532 54.000 -0.139 0.000 0.828 222 D CB -0.523 40.203 40.800 -0.124 0.000 0.967 222 D HN 0.174 nan 8.370 nan 0.000 0.464 223 V N 0.986 120.762 119.914 -0.230 0.000 2.252 223 V HA -0.252 3.869 4.120 0.000 0.000 0.249 223 V C 2.538 178.574 176.094 -0.096 0.000 1.056 223 V CA 2.239 64.405 62.300 -0.223 0.000 1.022 223 V CB -1.191 30.371 31.823 -0.435 0.000 0.641 223 V HN 0.299 nan 8.190 nan 0.000 0.445 224 G N -0.793 107.949 108.800 -0.097 0.000 2.442 224 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 224 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 224 G C 1.750 176.614 174.900 -0.059 0.000 1.141 224 G CA 0.820 45.887 45.100 -0.055 0.000 0.763 224 G HN 0.438 nan 8.290 nan 0.000 0.554 225 R N -0.180 120.272 120.500 -0.079 0.000 2.096 225 R HA 0.036 4.376 4.340 0.000 0.000 0.235 225 R C 2.824 179.103 176.300 -0.034 0.000 1.127 225 R CA 0.856 56.919 56.100 -0.062 0.000 0.968 225 R CB -0.211 30.048 30.300 -0.069 0.000 0.861 225 R HN 0.269 nan 8.270 nan 0.000 0.440 226 R N -0.016 120.468 120.500 -0.026 0.000 2.096 226 R HA -0.072 4.269 4.340 0.000 0.000 0.235 226 R C 2.222 178.531 176.300 0.014 0.000 1.127 226 R CA 1.331 57.432 56.100 0.001 0.000 0.968 226 R CB -0.272 30.039 30.300 0.019 0.000 0.861 226 R HN 0.194 nan 8.270 nan 0.000 0.440 227 A N 0.856 123.686 122.820 0.015 0.000 1.930 227 A HA -0.115 4.206 4.320 0.000 0.000 0.217 227 A C 2.143 179.737 177.584 0.017 0.000 1.175 227 A CA 1.120 53.173 52.037 0.027 0.000 0.627 227 A CB -0.279 18.747 19.000 0.042 0.000 0.815 227 A HN 0.167 nan 8.150 nan 0.000 0.443 228 M N -1.182 118.419 119.600 0.002 0.000 2.156 228 M HA -0.104 4.376 4.480 0.000 0.000 0.264 228 M C 1.898 178.197 176.300 -0.002 0.000 1.067 228 M CA 1.828 57.126 55.300 -0.003 0.000 1.131 228 M CB -0.379 32.208 32.600 -0.022 0.000 1.368 228 M HN 0.483 nan 8.290 nan 0.000 0.416 229 D N 0.434 120.832 120.400 -0.004 0.000 2.117 229 D HA -0.127 4.513 4.640 0.000 0.000 0.197 229 D C 1.869 178.173 176.300 0.006 0.000 0.987 229 D CA 1.658 55.657 54.000 -0.001 0.000 0.829 229 D CB 0.177 40.976 40.800 -0.002 0.000 0.961 229 D HN 0.291 nan 8.370 nan 0.000 0.460 230 A N 0.443 123.271 122.820 0.012 0.000 1.877 230 A HA 0.031 4.352 4.320 0.000 0.000 0.216 230 A C 2.308 179.901 177.584 0.015 0.000 1.186 230 A CA 1.966 54.013 52.037 0.017 0.000 0.620 230 A CB -1.056 17.958 19.000 0.024 0.000 0.822 230 A HN 0.303 nan 8.150 nan 0.000 0.443 231 A N -1.522 121.308 122.820 0.015 0.000 2.172 231 A HA 0.366 4.686 4.320 0.000 0.000 0.216 231 A C 1.764 179.355 177.584 0.011 0.000 1.154 231 A CA 1.315 53.361 52.037 0.015 0.000 0.701 231 A CB -1.182 17.829 19.000 0.019 0.000 0.789 231 A HN 2.049 nan 8.150 nan 0.000 0.465 232 G N -0.888 107.916 108.800 0.008 0.000 2.256 232 G HA2 -0.005 3.956 3.960 0.000 0.000 0.272 232 G HA3 -0.005 3.956 3.960 0.000 0.000 0.272 232 G C 0.063 174.965 174.900 0.003 0.000 1.076 232 G CA 0.544 45.647 45.100 0.005 0.000 0.882 232 G HN 1.843 nan 8.290 nan 0.000 0.497 233 V N -3.456 116.459 119.914 0.001 0.000 2.735 233 V HA 0.860 4.980 4.120 0.000 0.000 0.310 233 V C 0.374 176.463 176.094 -0.009 0.000 1.061 233 V CA -1.944 60.355 62.300 -0.002 0.000 0.913 233 V CB 1.624 33.449 31.823 0.003 0.000 1.005 233 V HN 0.399 nan 8.190 nan 0.000 0.428 234 R N 3.744 124.237 120.500 -0.012 0.000 2.539 234 R HA 0.377 4.717 4.340 0.000 0.000 0.275 234 R C -1.712 174.572 176.300 -0.027 0.000 1.077 234 R CA -1.253 54.836 56.100 -0.019 0.000 1.097 234 R CB 0.884 31.174 30.300 -0.017 0.000 1.018 234 R HN 0.558 nan 8.270 nan 0.000 0.483 235 P HA -0.199 nan 4.420 nan 0.000 0.218 235 P C 0.100 177.371 177.300 -0.048 0.000 1.148 235 P CA 1.305 64.371 63.100 -0.057 0.000 0.822 235 P CB 0.082 31.738 31.700 -0.072 0.000 0.784 236 D N -0.785 119.594 120.400 -0.036 0.000 2.378 236 D HA -0.146 4.494 4.640 0.000 0.000 0.227 236 D C 1.313 177.603 176.300 -0.016 0.000 1.012 236 D CA 0.630 54.614 54.000 -0.027 0.000 0.905 236 D CB -0.397 40.390 40.800 -0.022 0.000 0.895 236 D HN 0.341 nan 8.370 nan 0.000 0.532 237 Q N -0.188 119.603 119.800 -0.014 0.000 2.352 237 Q HA 0.134 4.474 4.340 0.000 0.000 0.212 237 Q C 0.380 176.381 176.000 0.002 0.000 0.888 237 Q CA -0.231 55.569 55.803 -0.004 0.000 0.934 237 Q CB 1.003 29.739 28.738 -0.003 0.000 1.093 237 Q HN 0.235 nan 8.270 nan 0.000 0.523 238 I N 2.471 123.039 120.570 -0.003 0.000 2.505 238 I HA -0.067 4.103 4.170 0.000 0.000 0.287 238 I C 0.686 176.817 176.117 0.023 0.000 1.104 238 I CA 0.571 61.879 61.300 0.013 0.000 1.387 238 I CB 0.416 38.416 38.000 0.001 0.000 1.404 238 I HN 0.117 nan 8.210 nan 0.000 0.528 239 D N 5.113 125.534 120.400 0.035 0.000 2.213 239 D HA 0.021 4.661 4.640 0.000 0.000 0.205 239 D C 0.358 176.692 176.300 0.056 0.000 0.961 239 D CA 1.206 55.228 54.000 0.037 0.000 0.853 239 D CB 0.824 41.643 40.800 0.032 0.000 0.967 239 D HN 0.245 nan 8.370 nan 0.000 0.496 240 V N 1.196 121.158 119.914 0.079 0.000 2.569 240 V HA 0.259 4.379 4.120 0.000 0.000 0.301 240 V C -0.883 175.325 176.094 0.190 0.000 1.044 240 V CA -0.940 61.423 62.300 0.105 0.000 0.874 240 V CB 2.421 34.287 31.823 0.071 0.000 1.002 240 V HN -0.042 nan 8.190 nan 0.000 0.424 241 F N 5.115 125.068 119.950 0.005 0.000 2.385 241 F HA 0.646 5.173 4.527 0.000 0.000 0.360 241 F C -0.214 175.591 175.800 0.009 0.000 1.122 241 F CA -0.602 57.402 58.000 0.007 0.000 1.090 241 F CB 1.266 40.265 39.000 -0.002 0.000 1.150 241 F HN 0.302 nan 8.300 nan 0.000 0.472 242 V N 8.127 127.904 119.914 -0.228 0.000 2.266 242 V HA 0.263 4.383 4.120 0.000 0.000 0.266 242 V C -2.190 173.627 176.094 -0.462 0.000 1.036 242 V CA -1.525 60.573 62.300 -0.337 0.000 0.828 242 V CB 0.262 32.015 31.823 -0.117 0.000 1.081 242 V HN 0.569 nan 8.190 nan 0.000 0.449 243 P HA 0.179 nan 4.420 nan 0.000 0.276 243 P C -0.277 176.898 177.300 -0.208 0.000 1.252 243 P CA -0.317 62.525 63.100 -0.430 0.000 0.802 243 P CB 0.721 32.121 31.700 -0.500 0.000 1.035 244 H N 1.398 120.344 119.070 -0.207 0.000 3.001 244 H HA -0.027 4.529 4.556 0.000 0.000 0.334 244 H C 0.535 175.698 175.328 -0.275 0.000 1.034 244 H CA 0.711 56.565 56.048 -0.324 0.000 1.420 244 H CB 0.295 29.717 29.762 -0.567 0.000 1.405 244 H HN 0.149 nan 8.280 nan 0.000 0.593 245 Q N 4.618 123.909 119.800 -0.849 0.000 2.639 245 Q HA 0.134 4.474 4.340 0.000 0.000 0.301 245 Q C 1.224 176.812 176.000 -0.685 0.000 1.029 245 Q CA 0.503 55.949 55.803 -0.594 0.000 0.936 245 Q CB -0.055 28.481 28.738 -0.337 0.000 1.354 245 Q HN 0.779 nan 8.270 nan 0.000 0.417 246 A N 1.255 123.604 122.820 -0.785 0.000 1.873 246 A HA -0.076 4.244 4.320 0.000 0.000 0.215 246 A C 1.027 178.526 177.584 -0.143 0.000 1.186 246 A CA 1.104 52.939 52.037 -0.336 0.000 0.616 246 A CB 0.233 19.265 19.000 0.053 0.000 0.823 246 A HN 0.495 nan 8.150 nan 0.000 0.442 247 N N -2.322 116.324 118.700 -0.090 0.000 2.647 247 N HA 0.108 4.849 4.740 0.000 0.000 0.259 247 N C -0.066 175.402 175.510 -0.070 0.000 1.098 247 N CA 0.283 53.302 53.050 -0.051 0.000 0.984 247 N CB 1.161 39.656 38.487 0.013 0.000 1.683 247 N HN -0.018 nan 8.380 nan 0.000 0.501 248 S N 1.912 117.568 115.700 -0.073 0.000 2.383 248 S HA -0.051 4.420 4.470 0.000 0.000 0.227 248 S C 1.691 176.249 174.600 -0.071 0.000 1.026 248 S CA 0.762 58.913 58.200 -0.082 0.000 0.981 248 S CB 0.019 63.157 63.200 -0.105 0.000 0.818 248 S HN 0.533 nan 8.310 nan 0.000 0.472 249 R N 1.521 121.996 120.500 -0.042 0.000 2.073 249 R HA 0.058 4.398 4.340 0.000 0.000 0.234 249 R C 2.161 178.405 176.300 -0.093 0.000 1.134 249 R CA 1.093 57.200 56.100 0.012 0.000 0.952 249 R CB -1.333 29.091 30.300 0.208 0.000 0.850 249 R HN 0.444 nan 8.270 nan 0.000 0.433 250 I N 1.578 121.981 120.570 -0.278 0.000 2.118 250 I HA -0.337 3.833 4.170 0.000 0.000 0.241 250 I C 1.848 177.809 176.117 -0.261 0.000 1.070 250 I CA 1.484 62.468 61.300 -0.527 0.000 1.327 250 I CB -0.498 37.186 38.000 -0.526 0.000 1.034 250 I HN 0.154 nan 8.210 nan 0.000 0.405 251 N N 0.866 119.493 118.700 -0.120 0.000 2.084 251 N HA -0.190 4.551 4.740 0.000 0.000 0.190 251 N C 1.735 177.266 175.510 0.036 0.000 1.030 251 N CA 1.348 54.392 53.050 -0.010 0.000 0.849 251 N CB -0.446 38.023 38.487 -0.030 0.000 1.012 251 N HN 0.412 nan 8.380 nan 0.000 0.423 252 E N 0.718 120.915 120.200 -0.006 0.000 2.108 252 E HA -0.182 4.168 4.350 0.000 0.000 0.203 252 E C 2.058 178.657 176.600 -0.003 0.000 1.022 252 E CA 1.008 57.411 56.400 0.005 0.000 0.823 252 E CB -0.208 29.484 29.700 -0.013 0.000 0.744 252 E HN 0.302 nan 8.360 nan 0.000 0.456 253 L N 0.349 121.550 121.223 -0.037 0.000 2.056 253 L HA -0.192 4.148 4.340 0.000 0.000 0.207 253 L C 2.468 179.304 176.870 -0.057 0.000 1.078 253 L CA 0.738 55.553 54.840 -0.041 0.000 0.749 253 L CB -0.348 41.671 42.059 -0.067 0.000 0.901 253 L HN 0.196 nan 8.230 nan 0.000 0.433 254 L N -0.861 120.320 121.223 -0.071 0.000 2.012 254 L HA -0.243 4.097 4.340 0.000 0.000 0.210 254 L C 2.550 179.358 176.870 -0.102 0.000 1.073 254 L CA 1.133 55.935 54.840 -0.064 0.000 0.748 254 L CB -0.601 41.493 42.059 0.058 0.000 0.891 254 L HN 0.083 nan 8.230 nan 0.000 0.431 255 V N -0.439 119.462 119.914 -0.022 0.000 2.255 255 V HA -0.309 3.811 4.120 0.000 0.000 0.247 255 V C 2.627 178.654 176.094 -0.111 0.000 1.051 255 V CA 1.700 63.939 62.300 -0.101 0.000 1.018 255 V CB -0.619 31.230 31.823 0.043 0.000 0.641 255 V HN 0.391 nan 8.190 nan 0.000 0.445 256 K N 0.284 120.649 120.400 -0.058 0.000 2.063 256 K HA -0.221 4.099 4.320 0.000 0.000 0.208 256 K C 2.127 178.686 176.600 -0.069 0.000 1.048 256 K CA 1.605 57.862 56.287 -0.051 0.000 0.928 256 K CB -0.733 31.752 32.500 -0.025 0.000 0.713 256 K HN 0.515 nan 8.250 nan 0.000 0.442 257 N N 1.000 119.652 118.700 -0.079 0.000 2.120 257 N HA -0.149 4.591 4.740 0.000 0.000 0.188 257 N C 1.900 177.339 175.510 -0.119 0.000 1.024 257 N CA 0.946 53.944 53.050 -0.087 0.000 0.852 257 N CB -0.070 38.365 38.487 -0.086 0.000 1.003 257 N HN 0.149 nan 8.380 nan 0.000 0.424 258 L N 0.797 121.914 121.223 -0.177 0.000 2.456 258 L HA -0.015 4.325 4.340 0.000 0.000 0.224 258 L C 0.268 177.043 176.870 -0.159 0.000 1.148 258 L CA 0.446 55.159 54.840 -0.212 0.000 0.825 258 L CB -0.169 41.668 42.059 -0.370 0.000 0.937 258 L HN 0.185 nan 8.230 nan 0.000 0.450 259 Q N 0.132 119.858 119.800 -0.124 0.000 2.464 259 Q HA -0.169 4.171 4.340 0.000 0.000 0.304 259 Q C -0.374 175.574 176.000 -0.088 0.000 1.401 259 Q CA 0.785 56.535 55.803 -0.089 0.000 0.806 259 Q CB -2.121 26.574 28.738 -0.072 0.000 1.134 259 Q HN 0.449 nan 8.270 nan 0.000 0.411 260 L N -0.197 120.966 121.223 -0.099 0.000 2.488 260 L HA 0.368 4.708 4.340 0.000 0.000 0.249 260 L C 1.443 178.284 176.870 -0.049 0.000 1.151 260 L CA -0.712 54.077 54.840 -0.085 0.000 0.806 260 L CB 0.346 42.342 42.059 -0.105 0.000 1.261 260 L HN 0.069 nan 8.230 nan 0.000 0.484 261 R N 0.646 121.125 120.500 -0.034 0.000 2.679 261 R HA 0.074 4.414 4.340 0.000 0.000 0.268 261 R C -1.831 174.461 176.300 -0.014 0.000 1.044 261 R CA -1.326 54.763 56.100 -0.019 0.000 1.105 261 R CB -0.020 30.274 30.300 -0.010 0.000 0.989 261 R HN 0.309 nan 8.270 nan 0.000 0.447 262 P HA -0.018 nan 4.420 nan 0.000 0.299 262 P C -0.836 176.465 177.300 0.002 0.000 1.515 262 P CA 0.651 63.748 63.100 -0.006 0.000 0.770 262 P CB -0.100 31.597 31.700 -0.005 0.000 1.614 263 A N -2.540 120.291 122.820 0.019 0.000 2.435 263 A HA -0.118 4.202 4.320 0.000 0.000 0.686 263 A C -0.174 177.441 177.584 0.052 0.000 0.138 263 A CA -0.426 51.632 52.037 0.035 0.000 0.024 263 A CB -1.347 17.671 19.000 0.031 0.000 3.974 263 A HN 0.012 nan 8.150 nan 0.000 0.548 264 V N 3.569 123.519 119.914 0.060 0.000 2.385 264 V HA 0.442 4.563 4.120 0.000 0.000 0.269 264 V C 0.499 176.643 176.094 0.083 0.000 1.043 264 V CA -0.206 62.127 62.300 0.056 0.000 0.906 264 V CB 1.322 33.168 31.823 0.039 0.000 0.995 264 V HN 1.071 nan 8.190 nan 0.000 0.467 265 V N 5.003 124.964 119.914 0.079 0.000 2.370 265 V HA 0.549 4.669 4.120 0.000 0.000 0.279 265 V C 0.758 176.848 176.094 -0.006 0.000 1.029 265 V CA -0.692 61.659 62.300 0.084 0.000 0.870 265 V CB 1.420 33.325 31.823 0.137 0.000 0.984 265 V HN 0.961 nan 8.190 nan 0.000 0.451 266 A N 3.860 126.636 122.820 -0.074 0.000 2.520 266 A HA 0.256 4.576 4.320 0.000 0.000 0.245 266 A C 0.682 178.205 177.584 -0.102 0.000 1.072 266 A CA 0.247 52.228 52.037 -0.093 0.000 0.761 266 A CB -0.367 18.552 19.000 -0.135 0.000 1.004 266 A HN 0.944 nan 8.150 nan 0.000 0.499 267 N N 0.867 119.527 118.700 -0.068 0.000 2.305 267 N HA 0.042 4.782 4.740 0.000 0.000 0.248 267 N C 0.723 176.198 175.510 -0.059 0.000 1.290 267 N CA 0.252 53.264 53.050 -0.065 0.000 0.873 267 N CB 0.338 38.803 38.487 -0.037 0.000 1.261 267 N HN 0.681 nan 8.380 nan 0.000 0.504 268 D N 0.654 121.018 120.400 -0.059 0.000 2.244 268 D HA -0.238 4.403 4.640 0.000 0.000 0.197 268 D C 1.675 177.947 176.300 -0.047 0.000 1.006 268 D CA 1.034 55.010 54.000 -0.041 0.000 0.888 268 D CB -0.105 40.664 40.800 -0.052 0.000 0.912 268 D HN 0.527 nan 8.370 nan 0.000 0.452 269 I N 0.325 120.848 120.570 -0.078 0.000 2.367 269 I HA -0.359 3.811 4.170 0.000 0.000 0.256 269 I C 2.110 178.182 176.117 -0.075 0.000 1.132 269 I CA 1.804 63.056 61.300 -0.080 0.000 1.397 269 I CB -0.202 37.733 38.000 -0.108 0.000 1.074 269 I HN 0.197 nan 8.210 nan 0.000 0.435 270 E N -0.011 120.123 120.200 -0.110 0.000 2.085 270 E HA -0.276 4.074 4.350 0.000 0.000 0.194 270 E C 1.326 177.662 176.600 -0.440 0.000 0.994 270 E CA 1.671 57.922 56.400 -0.248 0.000 0.801 270 E CB -0.005 29.521 29.700 -0.290 0.000 0.743 270 E HN 0.616 nan 8.360 nan 0.000 0.453 271 H N -1.903 117.161 119.070 -0.010 0.000 2.916 271 H HA 0.250 4.806 4.556 0.000 0.000 0.262 271 H C 0.401 175.719 175.328 -0.016 0.000 1.178 271 H CA 0.409 56.445 56.048 -0.020 0.000 1.090 271 H CB 1.294 31.037 29.762 -0.032 0.000 1.657 271 H HN 0.115 nan 8.280 nan 0.000 0.601 272 T N -1.069 113.521 114.554 0.060 0.000 2.964 272 T HA 0.311 4.661 4.350 0.000 0.000 0.250 272 T C 0.939 175.667 174.700 0.047 0.000 0.982 272 T CA 0.560 62.687 62.100 0.044 0.000 0.959 272 T CB 1.210 70.087 68.868 0.014 0.000 1.141 272 T HN 0.627 nan 8.240 nan 0.000 0.494 273 G N 2.584 111.397 108.800 0.022 0.000 2.855 273 G HA2 -0.211 3.749 3.960 0.000 0.000 0.352 273 G HA3 -0.211 3.749 3.960 0.000 0.000 0.352 273 G C -0.462 174.430 174.900 -0.013 0.000 1.415 273 G CA -0.447 44.666 45.100 0.022 0.000 0.871 273 G HN 0.499 nan 8.290 nan 0.000 0.543 274 N N 0.335 119.003 118.700 -0.054 0.000 2.420 274 N HA 0.376 5.116 4.740 0.000 0.000 0.262 274 N C 1.280 176.847 175.510 0.095 0.000 1.144 274 N CA 0.665 53.666 53.050 -0.081 0.000 0.952 274 N CB 0.534 38.877 38.487 -0.239 0.000 1.081 274 N HN 1.080 nan 8.380 nan 0.000 0.480 275 T N 0.024 114.647 114.554 0.114 0.000 3.266 275 T HA 0.273 4.623 4.350 0.000 0.000 0.278 275 T C 0.688 175.506 174.700 0.196 0.000 1.010 275 T CA -0.153 62.043 62.100 0.161 0.000 0.909 275 T CB -0.399 68.520 68.868 0.086 0.000 1.122 275 T HN 0.403 nan 8.240 nan 0.000 0.536 276 S N 1.767 117.663 115.700 0.327 0.000 3.938 276 S HA -0.335 4.135 4.470 0.000 0.000 0.624 276 S C 1.957 176.620 174.600 0.105 0.000 2.186 276 S CA 0.875 59.232 58.200 0.261 0.000 4.144 276 S CB -1.740 61.574 63.200 0.190 0.000 0.230 276 S HN 1.241 nan 8.310 nan 0.000 0.755 277 A N 0.775 123.622 122.820 0.045 0.000 2.084 277 A HA 0.145 4.466 4.320 0.000 0.000 0.221 277 A C 2.212 179.820 177.584 0.040 0.000 1.161 277 A CA 2.542 54.608 52.037 0.048 0.000 0.653 277 A CB -1.093 17.950 19.000 0.072 0.000 0.802 277 A HN 1.519 nan 8.150 nan 0.000 0.457 278 A N -0.159 122.680 122.820 0.030 0.000 2.178 278 A HA 0.164 4.485 4.320 0.000 0.000 0.211 278 A C 2.303 179.832 177.584 -0.093 0.000 1.157 278 A CA 1.375 53.397 52.037 -0.025 0.000 0.780 278 A CB -0.614 18.397 19.000 0.019 0.000 0.828 278 A HN 0.889 nan 8.150 nan 0.000 0.476 279 S N 0.687 116.368 115.700 -0.032 0.000 2.355 279 S HA -0.147 4.324 4.470 0.000 0.000 0.222 279 S C 1.894 176.397 174.600 -0.162 0.000 1.031 279 S CA 1.340 59.508 58.200 -0.054 0.000 0.993 279 S CB -0.746 62.469 63.200 0.026 0.000 0.859 279 S HN 0.465 nan 8.310 nan 0.000 0.453 280 I N 3.156 123.589 120.570 -0.230 0.000 2.099 280 I HA -0.103 4.067 4.170 0.000 0.000 0.239 280 I C -0.366 175.487 176.117 -0.441 0.000 1.066 280 I CA 1.613 62.721 61.300 -0.321 0.000 1.324 280 I CB -1.747 36.090 38.000 -0.272 0.000 1.037 280 I HN 0.321 nan 8.210 nan 0.000 0.401 281 P HA -0.159 nan 4.420 nan 0.000 0.218 281 P C 2.022 179.193 177.300 -0.216 0.000 1.148 281 P CA 1.611 64.412 63.100 -0.498 0.000 0.822 281 P CB -0.050 31.309 31.700 -0.568 0.000 0.784 282 L N -0.646 120.464 121.223 -0.188 0.000 2.093 282 L HA -0.112 4.229 4.340 0.000 0.000 0.208 282 L C 2.797 179.613 176.870 -0.089 0.000 1.085 282 L CA 1.429 56.209 54.840 -0.100 0.000 0.755 282 L CB -1.108 40.906 42.059 -0.076 0.000 0.904 282 L HN -0.061 nan 8.230 nan 0.000 0.435 283 A N -0.067 122.682 122.820 -0.118 0.000 1.883 283 A HA -0.260 4.060 4.320 0.000 0.000 0.217 283 A C 2.320 179.858 177.584 -0.077 0.000 1.186 283 A CA 1.885 53.860 52.037 -0.103 0.000 0.624 283 A CB -0.507 18.412 19.000 -0.136 0.000 0.822 283 A HN 0.317 nan 8.150 nan 0.000 0.444 284 M N -0.593 118.958 119.600 -0.082 0.000 2.065 284 M HA -0.219 4.261 4.480 0.000 0.000 0.259 284 M C 2.601 178.887 176.300 -0.022 0.000 1.069 284 M CA 1.705 56.982 55.300 -0.039 0.000 1.110 284 M CB -0.616 31.971 32.600 -0.022 0.000 1.328 284 M HN 0.506 nan 8.290 nan 0.000 0.405 285 A N -0.093 122.711 122.820 -0.027 0.000 1.883 285 A HA -0.213 4.107 4.320 0.000 0.000 0.217 285 A C 2.116 179.695 177.584 -0.009 0.000 1.186 285 A CA 1.894 53.924 52.037 -0.011 0.000 0.624 285 A CB -0.839 18.156 19.000 -0.009 0.000 0.822 285 A HN 0.526 nan 8.150 nan 0.000 0.444 286 E N 0.216 120.405 120.200 -0.018 0.000 2.058 286 E HA -0.183 4.167 4.350 0.000 0.000 0.194 286 E C 2.011 178.607 176.600 -0.006 0.000 0.997 286 E CA 1.364 57.757 56.400 -0.011 0.000 0.801 286 E CB -0.299 29.392 29.700 -0.014 0.000 0.746 286 E HN 0.645 nan 8.360 nan 0.000 0.450 287 L N 0.409 121.626 121.223 -0.010 0.000 2.131 287 L HA -0.179 4.161 4.340 0.000 0.000 0.210 287 L C 2.660 179.532 176.870 0.004 0.000 1.092 287 L CA 0.690 55.529 54.840 -0.003 0.000 0.759 287 L CB -0.266 41.790 42.059 -0.005 0.000 0.903 287 L HN 0.176 nan 8.230 nan 0.000 0.435 288 L N -1.309 119.917 121.223 0.004 0.000 2.162 288 L HA -0.098 4.243 4.340 0.000 0.000 0.205 288 L C 2.528 179.402 176.870 0.007 0.000 1.086 288 L CA 0.968 55.813 54.840 0.009 0.000 0.778 288 L CB -0.529 41.537 42.059 0.012 0.000 0.928 288 L HN 0.181 nan 8.230 nan 0.000 0.446 289 T N -1.968 112.589 114.554 0.005 0.000 2.867 289 T HA -0.199 4.151 4.350 0.000 0.000 0.268 289 T C 1.838 176.540 174.700 0.003 0.000 1.057 289 T CA 1.914 64.017 62.100 0.004 0.000 1.136 289 T CB -0.155 68.714 68.868 0.002 0.000 0.874 289 T HN 0.224 nan 8.240 nan 0.000 0.466 290 T N -0.439 114.117 114.554 0.004 0.000 3.081 290 T HA 0.319 4.670 4.350 0.000 0.000 0.255 290 T C 1.581 176.284 174.700 0.006 0.000 1.113 290 T CA 1.095 63.197 62.100 0.004 0.000 1.082 290 T CB -0.565 68.307 68.868 0.006 0.000 0.939 290 T HN 0.577 nan 8.240 nan 0.000 0.506 291 G N 0.300 109.104 108.800 0.007 0.000 2.162 291 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 291 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 291 G C 1.046 175.951 174.900 0.010 0.000 0.976 291 G CA 0.347 45.452 45.100 0.008 0.000 0.655 291 G HN 0.808 nan 8.290 nan 0.000 0.533 292 A N -0.721 122.105 122.820 0.010 0.000 2.014 292 A HA 0.690 5.010 4.320 0.000 0.000 0.218 292 A C 1.585 179.178 177.584 0.015 0.000 1.163 292 A CA 2.103 54.148 52.037 0.012 0.000 0.652 292 A CB -0.056 18.951 19.000 0.012 0.000 0.808 292 A HN 2.103 nan 8.150 nan 0.000 0.449 293 A N -0.399 122.430 122.820 0.015 0.000 2.356 293 A HA 0.690 5.011 4.320 0.000 0.000 0.323 293 A C -0.394 177.200 177.584 0.017 0.000 1.119 293 A CA -0.723 51.325 52.037 0.018 0.000 0.790 293 A CB 0.923 19.934 19.000 0.020 0.000 1.273 293 A HN 0.295 nan 8.150 nan 0.000 0.452 294 K N 1.145 121.556 120.400 0.019 0.000 2.267 294 K HA 0.563 4.883 4.320 0.000 0.000 0.246 294 K C -2.896 173.716 176.600 0.020 0.000 0.954 294 K CA -1.961 54.336 56.287 0.017 0.000 0.824 294 K CB 1.467 33.976 32.500 0.016 0.000 1.167 294 K HN 0.341 nan 8.250 nan 0.000 0.431 295 P HA -0.004 nan 4.420 nan 0.000 0.264 295 P C 0.445 177.758 177.300 0.021 0.000 1.193 295 P CA 0.795 63.908 63.100 0.021 0.000 0.763 295 P CB 0.570 32.281 31.700 0.019 0.000 0.810 296 G N 1.972 110.786 108.800 0.024 0.000 2.195 296 G HA2 -0.173 3.787 3.960 0.000 0.000 0.224 296 G HA3 -0.173 3.787 3.960 0.000 0.000 0.224 296 G C -0.106 174.809 174.900 0.024 0.000 0.990 296 G CA -0.452 44.661 45.100 0.022 0.000 0.639 296 G HN 0.486 nan 8.290 nan 0.000 0.514 297 D N 0.655 121.071 120.400 0.027 0.000 2.425 297 D HA 0.340 4.980 4.640 0.000 0.000 0.247 297 D C 0.647 176.968 176.300 0.035 0.000 1.147 297 D CA -0.189 53.829 54.000 0.029 0.000 0.879 297 D CB 1.294 42.112 40.800 0.031 0.000 1.179 297 D HN 0.204 nan 8.370 nan 0.000 0.456 298 L N 2.598 123.841 121.223 0.033 0.000 2.530 298 L HA 0.268 4.608 4.340 0.000 0.000 0.273 298 L C -0.104 176.797 176.870 0.051 0.000 1.141 298 L CA 0.173 55.036 54.840 0.038 0.000 0.905 298 L CB -0.143 41.933 42.059 0.029 0.000 1.202 298 L HN 0.390 nan 8.230 nan 0.000 0.473 299 A N 5.208 128.066 122.820 0.064 0.000 2.356 299 A HA 0.764 5.084 4.320 0.000 0.000 0.323 299 A C -1.379 176.272 177.584 0.111 0.000 1.119 299 A CA -0.676 51.415 52.037 0.091 0.000 0.790 299 A CB 1.390 20.442 19.000 0.086 0.000 1.273 299 A HN 0.641 nan 8.150 nan 0.000 0.452 300 L N 1.777 123.103 121.223 0.172 0.000 2.333 300 L HA 0.690 5.030 4.340 0.000 0.000 0.280 300 L C -1.401 175.634 176.870 0.275 0.000 1.004 300 L CA -0.215 54.749 54.840 0.207 0.000 0.820 300 L CB 1.142 43.312 42.059 0.184 0.000 1.247 300 L HN 0.570 nan 8.230 nan 0.000 0.416 301 L N 6.638 127.981 121.223 0.200 0.000 2.313 301 L HA 0.590 4.930 4.340 0.000 0.000 0.283 301 L C -0.763 176.226 176.870 0.198 0.000 1.013 301 L CA -0.508 54.436 54.840 0.173 0.000 0.816 301 L CB 1.531 43.690 42.059 0.166 0.000 1.236 301 L HN 0.541 nan 8.230 nan 0.000 0.419 302 I N 2.419 123.119 120.570 0.217 0.000 2.439 302 I HA 0.482 4.652 4.170 0.000 0.000 0.285 302 I C 0.408 176.678 176.117 0.255 0.000 1.021 302 I CA -0.368 61.081 61.300 0.249 0.000 1.091 302 I CB 1.954 40.140 38.000 0.310 0.000 1.242 302 I HN 0.638 nan 8.210 nan 0.000 0.439 303 G N 5.658 114.588 108.800 0.216 0.000 2.356 303 G HA2 0.686 4.647 3.960 0.000 0.000 0.322 303 G HA3 0.686 4.647 3.960 0.000 0.000 0.322 303 G C -1.392 173.662 174.900 0.257 0.000 1.125 303 G CA -0.324 44.855 45.100 0.131 0.000 0.885 303 G HN 0.627 nan 8.290 nan 0.000 0.467 304 Y N -0.331 120.061 120.300 0.152 0.000 2.592 304 Y HA 0.822 5.373 4.550 0.000 0.000 0.334 304 Y C 0.364 176.410 175.900 0.243 0.000 1.136 304 Y CA -0.746 57.533 58.100 0.298 0.000 1.042 304 Y CB 1.353 39.967 38.460 0.257 0.000 1.325 304 Y HN 1.312 nan 8.280 nan 0.000 0.457 305 G N 0.577 109.677 108.800 0.501 0.000 2.480 305 G HA2 0.470 4.430 3.960 0.000 0.000 0.109 305 G HA3 0.470 4.430 3.960 0.000 0.000 0.109 305 G C -0.726 174.252 174.900 0.130 0.000 1.172 305 G CA -0.178 45.082 45.100 0.268 0.000 1.091 305 G HN 1.431 nan 8.290 nan 0.000 0.464 306 A N -0.224 122.639 122.820 0.071 0.000 2.583 306 A HA 0.516 4.836 4.320 0.000 0.000 0.231 306 A C 2.080 179.661 177.584 -0.005 0.000 1.065 306 A CA 2.572 54.626 52.037 0.027 0.000 0.760 306 A CB -0.626 18.389 19.000 0.025 0.000 1.001 306 A HN 2.878 nan 8.150 nan 0.000 0.509 307 G N -0.154 108.623 108.800 -0.039 0.000 2.220 307 G HA2 -0.195 3.765 3.960 0.000 0.000 0.269 307 G HA3 -0.195 3.765 3.960 0.000 0.000 0.269 307 G C 0.475 175.309 174.900 -0.111 0.000 0.977 307 G CA 0.118 45.185 45.100 -0.055 0.000 0.634 307 G HN 1.847 nan 8.290 nan 0.000 0.539 308 L N -0.559 120.549 121.223 -0.191 0.000 3.639 308 L HA -0.122 4.218 4.340 0.000 0.000 0.648 308 L C 0.226 177.030 176.870 -0.109 0.000 1.130 308 L CA 1.218 55.808 54.840 -0.416 0.000 1.057 308 L CB -1.741 39.913 42.059 -0.676 0.000 1.428 308 L HN 0.785 nan 8.230 nan 0.000 0.829 309 S N 1.856 117.618 115.700 0.103 0.000 2.541 309 S HA 0.840 5.310 4.470 0.000 0.000 0.280 309 S C -0.868 173.977 174.600 0.409 0.000 1.112 309 S CA -0.578 57.753 58.200 0.218 0.000 0.925 309 S CB 1.941 65.251 63.200 0.183 0.000 1.067 309 S HN 0.406 nan 8.310 nan 0.000 0.479 310 Y N 0.650 121.142 120.300 0.320 0.000 2.581 310 Y HA 0.920 5.470 4.550 0.000 0.000 0.345 310 Y C -0.727 175.138 175.900 -0.058 0.000 1.036 310 Y CA -1.277 56.953 58.100 0.216 0.000 1.042 310 Y CB 1.207 39.826 38.460 0.264 0.000 1.289 310 Y HN 0.768 nan 8.280 nan 0.000 0.471 311 A N 1.447 124.305 122.820 0.064 0.000 2.488 311 A HA 0.924 5.244 4.320 0.000 0.000 0.295 311 A C -1.591 176.013 177.584 0.034 0.000 1.045 311 A CA -0.143 51.782 52.037 -0.187 0.000 0.703 311 A CB 0.948 19.552 19.000 -0.661 0.000 1.271 311 A HN 1.809 nan 8.150 nan 0.000 0.400 312 A N 2.055 124.909 122.820 0.057 0.000 2.498 312 A HA 0.963 5.283 4.320 0.000 0.000 0.298 312 A C -0.949 176.671 177.584 0.061 0.000 1.075 312 A CA -0.418 51.675 52.037 0.092 0.000 0.714 312 A CB 1.664 20.735 19.000 0.119 0.000 1.299 312 A HN 1.694 nan 8.150 nan 0.000 0.407 313 Q N 0.144 119.988 119.800 0.074 0.000 2.647 313 Q HA 0.505 4.845 4.340 0.000 0.000 0.283 313 Q C -1.986 174.057 176.000 0.072 0.000 0.943 313 Q CA -0.784 55.053 55.803 0.058 0.000 0.813 313 Q CB 1.172 29.932 28.738 0.036 0.000 1.477 313 Q HN 0.589 nan 8.270 nan 0.000 0.393 314 V N 1.529 121.477 119.914 0.056 0.000 2.439 314 V HA 0.609 4.729 4.120 0.000 0.000 0.282 314 V C 0.406 176.532 176.094 0.053 0.000 1.039 314 V CA -0.319 62.016 62.300 0.058 0.000 0.913 314 V CB 1.024 32.872 31.823 0.042 0.000 0.983 314 V HN 0.630 nan 8.190 nan 0.000 0.460 315 V N 3.231 123.183 119.914 0.062 0.000 3.141 315 V HA 0.714 4.834 4.120 0.000 0.000 0.312 315 V C -0.027 176.098 176.094 0.052 0.000 1.157 315 V CA -0.954 61.379 62.300 0.056 0.000 1.041 315 V CB 2.190 34.055 31.823 0.069 0.000 1.071 315 V HN 0.708 nan 8.190 nan 0.000 0.441 316 R N -0.150 120.377 120.500 0.045 0.000 1.866 316 R HA 0.557 4.897 4.340 0.000 0.000 0.115 316 R C -0.335 175.992 176.300 0.046 0.000 1.738 316 R CA -0.680 55.445 56.100 0.041 0.000 1.723 316 R CB -0.141 30.178 30.300 0.031 0.000 1.274 316 R HN 0.790 nan 8.270 nan 0.000 0.535 317 K N 0.000 120.418 120.400 0.029 0.000 2.780 317 K HA 0.000 4.320 4.320 0.000 0.000 0.191 317 K CA 0.000 56.301 56.287 0.024 0.000 0.838 317 K CB 0.000 32.513 32.500 0.022 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543