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 3lo7_1_B DATA FIRST_RESID 50 DATA SEQUENCE RQRGQITAGG QLLAYSVATD GRFRFLRVYP NPEVYAPVTG FYSLRYSSTA DATA SEQUENCE LERAEDPILN XXXXXXXXXX XXXXXXXXXX XXGNVDTTIN PRIQQAGWDA DATA SEQUENCE MQQGcYGPcK GAVVALEPST GKILALVSSP SYDPNLLASH NPEVQAQAWQ DATA SEQUENCE RLGDNPASPL TNRAISETYP PGSTFKVITT AAALAAGATE TEQLTAAPTI DATA SEQUENCE PXXXXXXXXE NXXXXXcGDE PTVSLREAFV KScNTAFVQL GIRTGADALR DATA SEQUENCE SMARAFGLDS PPRPTPLQVA ESTVGPIPDS AALGMTSIGQ KDVALTPLAN DATA SEQUENCE AEIAATIANG GITMRPYLVG SXXXXXXXXX XXXXXXQQRR AVSPQVAAKL DATA SEQUENCE TELMVGAEKV AQQXXXXXXV QIASKTGTAE HGTDPRHTPP HAWYIAFAPA DATA SEQUENCE QAPKVAVAVL VENGADRLSA TGGALAAPIG RAVIEAALQ 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 50 R HA 0.000 nan 4.340 nan 0.000 0.208 50 R C 0.000 175.967 176.300 -0.555 0.000 0.893 50 R CA 0.000 56.069 56.100 -0.053 0.000 0.921 50 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 51 Q N 1.581 120.972 119.800 -0.682 0.000 2.337 51 Q HA 0.016 4.356 4.340 -0.000 0.000 0.270 51 Q C 0.894 176.565 176.000 -0.547 0.000 1.002 51 Q CA 0.421 55.626 55.803 -0.998 0.000 0.888 51 Q CB 0.976 29.476 28.738 -0.396 0.000 1.222 51 Q HN 0.458 nan 8.270 nan 0.000 0.400 52 R N 2.555 122.746 120.500 -0.515 0.000 2.073 52 R HA 0.014 4.354 4.340 -0.000 0.000 0.229 52 R C 0.424 176.591 176.300 -0.222 0.000 1.120 52 R CA 1.270 57.168 56.100 -0.337 0.000 0.967 52 R CB -0.114 29.981 30.300 -0.340 0.000 0.862 52 R HN 0.963 nan 8.270 nan 0.000 0.436 53 G N -0.247 108.453 108.800 -0.166 0.000 2.661 53 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.685 53 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.685 53 G C -1.457 173.401 174.900 -0.070 0.000 1.298 53 G CA -0.534 44.506 45.100 -0.101 0.000 0.855 53 G HN 0.381 nan 8.290 nan 0.000 0.560 54 Q N -1.035 118.739 119.800 -0.044 0.000 2.215 54 Q HA 0.749 5.089 4.340 -0.000 0.000 0.256 54 Q C 0.042 176.027 176.000 -0.025 0.000 0.972 54 Q CA -0.684 55.109 55.803 -0.018 0.000 0.889 54 Q CB 2.119 30.848 28.738 -0.016 0.000 1.281 54 Q HN 0.572 nan 8.270 nan 0.000 0.456 55 I N 1.309 121.871 120.570 -0.014 0.000 2.378 55 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 55 I C -0.024 176.072 176.117 -0.033 0.000 0.992 55 I CA -0.515 60.778 61.300 -0.013 0.000 1.154 55 I CB 1.683 39.691 38.000 0.012 0.000 1.315 55 I HN 0.679 nan 8.210 nan 0.000 0.448 56 T N 2.291 116.821 114.554 -0.040 0.000 2.926 56 T HA 0.903 5.252 4.350 -0.000 0.000 0.289 56 T C -0.655 174.007 174.700 -0.064 0.000 1.054 56 T CA -1.005 61.057 62.100 -0.064 0.000 1.015 56 T CB 2.238 71.076 68.868 -0.049 0.000 1.167 56 T HN 0.715 nan 8.240 nan 0.000 0.526 57 A N 0.184 122.956 122.820 -0.079 0.000 2.611 57 A HA 0.733 5.053 4.320 -0.000 0.000 0.282 57 A C 0.637 178.205 177.584 -0.026 0.000 1.114 57 A CA -0.185 51.828 52.037 -0.040 0.000 0.800 57 A CB -0.007 18.975 19.000 -0.030 0.000 1.325 57 A HN 2.398 nan 8.150 nan 0.000 0.411 58 G N 1.198 109.992 108.800 -0.011 0.000 2.370 58 G HA2 0.188 4.147 3.960 -0.000 0.000 0.293 58 G HA3 0.188 4.147 3.960 -0.000 0.000 0.293 58 G C 1.700 176.591 174.900 -0.016 0.000 0.992 58 G CA 1.396 46.493 45.100 -0.005 0.000 1.247 58 G HN 2.833 nan 8.290 nan 0.000 0.505 59 G N -0.927 107.858 108.800 -0.026 0.000 2.353 59 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.258 59 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.258 59 G C 0.628 175.498 174.900 -0.050 0.000 1.013 59 G CA 1.190 46.269 45.100 -0.034 0.000 0.622 59 G HN 1.290 nan 8.290 nan 0.000 0.535 60 Q N 0.255 120.021 119.800 -0.056 0.000 2.327 60 Q HA 0.521 4.861 4.340 -0.000 0.000 0.254 60 Q C 0.404 176.339 176.000 -0.108 0.000 0.952 60 Q CA -0.105 55.651 55.803 -0.078 0.000 0.884 60 Q CB 1.384 30.072 28.738 -0.084 0.000 1.224 60 Q HN 0.484 nan 8.270 nan 0.000 0.422 61 L N 3.462 124.627 121.223 -0.097 0.000 2.281 61 L HA 0.123 4.463 4.340 -0.000 0.000 0.285 61 L C 1.200 178.018 176.870 -0.087 0.000 1.074 61 L CA -0.067 54.733 54.840 -0.067 0.000 0.817 61 L CB 0.452 42.481 42.059 -0.049 0.000 1.168 61 L HN 0.533 nan 8.230 nan 0.000 0.434 62 L N 3.272 124.427 121.223 -0.113 0.000 2.470 62 L HA 0.440 4.780 4.340 -0.000 0.000 0.219 62 L C 0.641 177.509 176.870 -0.004 0.000 1.071 62 L CA 0.136 54.876 54.840 -0.168 0.000 0.850 62 L CB 0.096 42.000 42.059 -0.259 0.000 1.040 62 L HN 0.683 nan 8.230 nan 0.000 0.475 63 A N -0.116 122.705 122.820 0.001 0.000 2.566 63 A HA 0.646 4.966 4.320 -0.000 0.000 0.297 63 A C -1.764 175.806 177.584 -0.023 0.000 1.059 63 A CA -0.380 51.565 52.037 -0.154 0.000 0.691 63 A CB 1.170 20.086 19.000 -0.139 0.000 1.282 63 A HN 0.207 nan 8.150 nan 0.000 0.401 64 Y N -1.302 118.846 120.300 -0.254 0.000 2.656 64 Y HA 0.804 5.354 4.550 -0.000 0.000 0.334 64 Y C -0.495 175.312 175.900 -0.156 0.000 1.179 64 Y CA -1.145 56.852 58.100 -0.172 0.000 1.050 64 Y CB 0.878 39.268 38.460 -0.116 0.000 1.308 64 Y HN 0.449 nan 8.280 nan 0.000 0.456 65 S N 1.491 117.200 115.700 0.015 0.000 2.429 65 S HA 0.564 5.034 4.470 -0.000 0.000 0.302 65 S C -0.762 173.959 174.600 0.202 0.000 1.115 65 S CA -0.729 57.488 58.200 0.028 0.000 1.095 65 S CB 1.138 64.322 63.200 -0.027 0.000 0.987 65 S HN 0.546 nan 8.310 nan 0.000 0.474 66 V N 3.512 123.541 119.914 0.191 0.000 2.530 66 V HA 0.390 4.509 4.120 -0.000 0.000 0.282 66 V C 0.647 176.924 176.094 0.306 0.000 1.048 66 V CA -0.715 61.730 62.300 0.242 0.000 0.997 66 V CB 1.038 32.962 31.823 0.167 0.000 0.987 66 V HN 0.979 nan 8.190 nan 0.000 0.477 67 A N 4.331 127.342 122.820 0.319 0.000 2.484 67 A HA 0.496 4.816 4.320 -0.000 0.000 0.268 67 A C 0.335 177.943 177.584 0.040 0.000 1.114 67 A CA 0.346 52.513 52.037 0.217 0.000 0.780 67 A CB 0.103 19.227 19.000 0.207 0.000 1.061 67 A HN 0.793 nan 8.150 nan 0.000 0.505 68 T N 0.511 115.028 114.554 -0.062 0.000 2.906 68 T HA 0.401 4.751 4.350 -0.000 0.000 0.295 68 T C 0.743 175.405 174.700 -0.063 0.000 1.075 68 T CA 0.030 62.111 62.100 -0.032 0.000 1.005 68 T CB 1.089 69.957 68.868 0.001 0.000 1.136 68 T HN 0.732 nan 8.240 nan 0.000 0.498 69 D N 1.043 121.423 120.400 -0.033 0.000 2.392 69 D HA 0.082 4.722 4.640 -0.000 0.000 0.228 69 D C 0.983 177.267 176.300 -0.026 0.000 1.003 69 D CA -0.131 53.847 54.000 -0.037 0.000 0.917 69 D CB -0.581 40.206 40.800 -0.021 0.000 0.890 69 D HN 0.548 nan 8.370 nan 0.000 0.532 70 G N 0.418 109.234 108.800 0.026 0.000 2.483 70 G HA2 0.051 4.011 3.960 -0.000 0.000 0.248 70 G HA3 0.051 4.011 3.960 -0.000 0.000 0.248 70 G C 0.650 175.500 174.900 -0.084 0.000 1.248 70 G CA -0.745 44.410 45.100 0.091 0.000 0.838 70 G HN 0.112 nan 8.290 nan 0.000 0.566 71 R N 0.441 120.755 120.500 -0.309 0.000 2.316 71 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 71 R C -0.178 175.623 176.300 -0.830 0.000 1.137 71 R CA 0.713 56.424 56.100 -0.648 0.000 1.012 71 R CB -0.230 29.542 30.300 -0.880 0.000 0.859 71 R HN 0.452 nan 8.270 nan 0.000 0.474 72 F N -0.579 119.354 119.950 -0.028 0.000 2.359 72 F HA 0.374 4.901 4.527 -0.000 0.000 0.369 72 F C 1.042 176.842 175.800 -0.000 0.000 1.084 72 F CA -0.860 57.105 58.000 -0.058 0.000 1.096 72 F CB 1.083 39.953 39.000 -0.216 0.000 1.335 72 F HN -0.274 nan 8.300 nan 0.000 0.457 73 R N 1.721 122.197 120.500 -0.039 0.000 2.237 73 R HA 0.034 4.374 4.340 -0.000 0.000 0.219 73 R C -0.641 175.297 176.300 -0.602 0.000 1.080 73 R CA 0.947 56.807 56.100 -0.399 0.000 0.995 73 R CB 0.114 30.000 30.300 -0.691 0.000 0.875 73 R HN 0.424 nan 8.270 nan 0.000 0.462 74 F N 0.068 120.149 119.950 0.217 0.000 2.547 74 F HA 0.322 4.849 4.527 -0.000 0.000 0.316 74 F C -0.209 175.745 175.800 0.258 0.000 1.121 74 F CA -1.026 57.087 58.000 0.188 0.000 0.911 74 F CB 1.663 40.749 39.000 0.144 0.000 1.179 74 F HN -0.257 nan 8.300 nan 0.000 0.443 75 L N 4.379 125.783 121.223 0.302 0.000 2.272 75 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 75 L C -0.408 176.513 176.870 0.085 0.000 1.032 75 L CA -0.637 54.290 54.840 0.145 0.000 0.810 75 L CB 1.075 43.090 42.059 -0.074 0.000 1.205 75 L HN 0.686 nan 8.230 nan 0.000 0.422 76 R N 3.499 124.059 120.500 0.099 0.000 2.389 76 R HA 0.472 4.812 4.340 -0.000 0.000 0.295 76 R C -1.270 174.846 176.300 -0.307 0.000 1.075 76 R CA -0.105 55.944 56.100 -0.085 0.000 1.005 76 R CB 0.797 31.154 30.300 0.095 0.000 0.987 76 R HN 0.464 nan 8.270 nan 0.000 0.452 77 V N 6.218 125.734 119.914 -0.663 0.000 2.495 77 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 77 V C -1.124 174.450 176.094 -0.866 0.000 1.031 77 V CA -0.698 61.175 62.300 -0.712 0.000 0.871 77 V CB 1.515 32.734 31.823 -1.006 0.000 0.988 77 V HN 0.663 nan 8.190 nan 0.000 0.432 78 Y N 5.036 125.227 120.300 -0.183 0.000 2.555 78 Y HA 0.388 4.938 4.550 -0.000 0.000 0.326 78 Y C -1.971 173.891 175.900 -0.063 0.000 0.984 78 Y CA -2.198 55.843 58.100 -0.098 0.000 1.298 78 Y CB 1.579 40.008 38.460 -0.051 0.000 1.094 78 Y HN 0.473 nan 8.280 nan 0.000 0.500 79 P HA -0.110 nan 4.420 nan 0.000 0.219 79 P C 0.371 177.716 177.300 0.075 0.000 1.150 79 P CA 1.305 64.453 63.100 0.082 0.000 0.814 79 P CB 0.438 32.210 31.700 0.120 0.000 0.787 80 N N -1.166 117.589 118.700 0.092 0.000 2.844 80 N HA 0.139 4.878 4.740 -0.000 0.000 0.268 80 N C -1.941 173.615 175.510 0.076 0.000 1.574 80 N CA -2.228 50.888 53.050 0.109 0.000 0.838 80 N CB 0.479 39.103 38.487 0.229 0.000 1.177 80 N HN -0.051 nan 8.380 nan 0.000 0.495 81 P HA -0.038 nan 4.420 nan 0.000 0.215 81 P C 0.896 178.015 177.300 -0.302 0.000 1.157 81 P CA 1.044 64.086 63.100 -0.097 0.000 0.856 81 P CB 0.844 32.496 31.700 -0.079 0.000 0.786 82 E N -0.148 119.809 120.200 -0.404 0.000 2.051 82 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 82 E C 2.128 178.124 176.600 -1.007 0.000 0.991 82 E CA 1.081 57.092 56.400 -0.648 0.000 0.799 82 E CB -0.908 28.429 29.700 -0.605 0.000 0.748 82 E HN -0.086 nan 8.360 nan 0.000 0.449 83 V N -0.077 119.149 119.914 -1.147 0.000 2.332 83 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 83 V C 1.359 176.973 176.094 -0.801 0.000 1.055 83 V CA 1.829 63.411 62.300 -1.196 0.000 1.038 83 V CB -0.470 30.765 31.823 -0.980 0.000 0.651 83 V HN 0.367 nan 8.190 nan 0.000 0.450 84 Y N -0.976 119.121 120.300 -0.338 0.000 2.467 84 Y HA 0.505 5.055 4.550 -0.000 0.000 0.250 84 Y C 2.133 177.926 175.900 -0.179 0.000 1.155 84 Y CA 0.279 58.269 58.100 -0.183 0.000 1.249 84 Y CB -0.253 38.149 38.460 -0.096 0.000 1.146 84 Y HN 0.113 nan 8.280 nan 0.000 0.524 85 A N 1.321 124.017 122.820 -0.207 0.000 1.917 85 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 85 A C -0.338 177.209 177.584 -0.061 0.000 1.182 85 A CA 1.734 53.598 52.037 -0.289 0.000 0.633 85 A CB -1.603 16.926 19.000 -0.785 0.000 0.819 85 A HN 0.254 nan 8.150 nan 0.000 0.448 86 P HA -0.055 nan 4.420 nan 0.000 0.222 86 P C 1.388 178.730 177.300 0.069 0.000 1.147 86 P CA 0.979 64.114 63.100 0.058 0.000 0.790 86 P CB 0.024 31.753 31.700 0.049 0.000 0.780 87 V N -0.571 119.387 119.914 0.075 0.000 2.492 87 V HA -0.124 3.996 4.120 -0.000 0.000 0.241 87 V C 2.594 178.745 176.094 0.096 0.000 1.041 87 V CA 2.396 64.755 62.300 0.099 0.000 1.057 87 V CB -1.626 30.289 31.823 0.153 0.000 0.711 87 V HN 0.235 nan 8.190 nan 0.000 0.468 88 T N -2.099 112.518 114.554 0.106 0.000 2.851 88 T HA 0.292 4.642 4.350 -0.000 0.000 0.262 88 T C 1.367 176.132 174.700 0.107 0.000 1.043 88 T CA 1.113 63.291 62.100 0.130 0.000 1.140 88 T CB -0.206 68.794 68.868 0.221 0.000 0.872 88 T HN 1.105 nan 8.240 nan 0.000 0.446 89 G N 2.002 110.847 108.800 0.075 0.000 2.645 89 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.246 89 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.246 89 G C -0.378 174.582 174.900 0.101 0.000 1.322 89 G CA -0.139 45.025 45.100 0.105 0.000 0.898 89 G HN 1.280 nan 8.290 nan 0.000 0.573 90 F N -1.963 118.064 119.950 0.129 0.000 2.561 90 F HA 0.796 5.323 4.527 -0.000 0.000 0.321 90 F C -0.553 175.421 175.800 0.291 0.000 1.065 90 F CA -2.019 56.051 58.000 0.118 0.000 0.934 90 F CB 1.707 40.772 39.000 0.109 0.000 1.215 90 F HN 0.768 nan 8.300 nan 0.000 0.471 91 Y N 1.734 122.300 120.300 0.443 0.000 2.328 91 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 91 Y C -0.863 175.260 175.900 0.372 0.000 0.966 91 Y CA -0.762 57.510 58.100 0.286 0.000 1.136 91 Y CB 1.319 39.902 38.460 0.205 0.000 1.170 91 Y HN 0.908 nan 8.280 nan 0.000 0.470 92 S N 6.019 121.592 115.700 -0.212 0.000 2.549 92 S HA 0.464 4.933 4.470 -0.000 0.000 0.280 92 S C -0.111 174.242 174.600 -0.410 0.000 1.109 92 S CA -0.784 57.303 58.200 -0.188 0.000 0.905 92 S CB 0.994 64.306 63.200 0.187 0.000 1.081 92 S HN 0.723 nan 8.310 nan 0.000 0.477 93 L N 3.472 124.490 121.223 -0.343 0.000 2.127 93 L HA 0.252 4.592 4.340 -0.000 0.000 0.203 93 L C 2.370 179.089 176.870 -0.253 0.000 1.080 93 L CA 1.504 56.181 54.840 -0.273 0.000 0.768 93 L CB -1.105 40.826 42.059 -0.212 0.000 0.924 93 L HN 0.705 nan 8.230 nan 0.000 0.444 94 R N -1.491 118.830 120.500 -0.300 0.000 2.153 94 R HA -0.082 4.258 4.340 -0.000 0.000 0.218 94 R C 0.729 176.558 176.300 -0.785 0.000 1.072 94 R CA 0.850 56.637 56.100 -0.521 0.000 0.990 94 R CB 0.146 30.094 30.300 -0.586 0.000 0.889 94 R HN 0.304 nan 8.270 nan 0.000 0.452 95 Y N -0.533 119.588 120.300 -0.298 0.000 2.706 95 Y HA 0.251 4.801 4.550 -0.000 0.000 0.255 95 Y C 0.521 176.361 175.900 -0.100 0.000 1.163 95 Y CA -0.295 57.565 58.100 -0.400 0.000 1.174 95 Y CB 0.726 38.719 38.460 -0.778 0.000 1.200 95 Y HN -0.036 nan 8.280 nan 0.000 0.544 96 S N 0.543 116.240 115.700 -0.006 0.000 3.426 96 S HA -0.202 4.268 4.470 -0.000 0.000 0.630 96 S C 0.043 174.648 174.600 0.007 0.000 2.670 96 S CA 0.854 59.056 58.200 0.004 0.000 3.374 96 S CB -1.185 62.024 63.200 0.014 0.000 0.296 96 S HN 0.870 nan 8.310 nan 0.000 1.445 97 S N -0.555 115.075 115.700 -0.117 0.000 2.596 97 S HA 0.825 5.294 4.470 -0.000 0.000 0.270 97 S C -0.637 173.730 174.600 -0.388 0.000 1.155 97 S CA 0.451 58.451 58.200 -0.333 0.000 0.827 97 S CB 1.796 65.007 63.200 0.018 0.000 1.130 97 S HN 1.974 nan 8.310 nan 0.000 0.467 98 T N -2.019 112.244 114.554 -0.486 0.000 2.812 98 T HA 0.882 5.232 4.350 -0.000 0.000 0.294 98 T C 0.846 175.478 174.700 -0.113 0.000 1.159 98 T CA 0.001 61.935 62.100 -0.277 0.000 1.008 98 T CB 0.574 69.251 68.868 -0.319 0.000 1.289 98 T HN 2.462 nan 8.240 nan 0.000 0.514 99 A N 0.642 123.443 122.820 -0.030 0.000 5.395 99 A HA -0.206 4.114 4.320 -0.000 0.000 0.332 99 A C 1.620 179.218 177.584 0.023 0.000 1.754 99 A CA 1.640 53.689 52.037 0.020 0.000 0.716 99 A CB -1.967 17.064 19.000 0.052 0.000 1.411 99 A HN 1.188 nan 8.150 nan 0.000 0.398 100 L N 0.025 121.274 121.223 0.043 0.000 2.291 100 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 100 L C 2.518 179.408 176.870 0.034 0.000 1.120 100 L CA 1.397 56.262 54.840 0.042 0.000 0.799 100 L CB -0.555 41.535 42.059 0.052 0.000 0.925 100 L HN 0.681 nan 8.230 nan 0.000 0.446 101 E N 0.047 120.276 120.200 0.049 0.000 2.153 101 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 101 E C 2.110 178.730 176.600 0.034 0.000 0.988 101 E CA 0.980 57.413 56.400 0.056 0.000 0.811 101 E CB 0.030 29.815 29.700 0.142 0.000 0.746 101 E HN 0.449 nan 8.360 nan 0.000 0.466 102 R N 0.274 120.782 120.500 0.013 0.000 2.075 102 R HA 0.071 4.410 4.340 -0.000 0.000 0.220 102 R C 2.321 178.627 176.300 0.011 0.000 1.118 102 R CA 0.962 57.069 56.100 0.011 0.000 0.986 102 R CB -0.105 30.188 30.300 -0.013 0.000 0.884 102 R HN 0.083 nan 8.270 nan 0.000 0.439 103 A N 0.777 123.605 122.820 0.012 0.000 1.908 103 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 103 A C 1.134 178.725 177.584 0.011 0.000 1.181 103 A CA 1.600 53.646 52.037 0.016 0.000 0.627 103 A CB -0.180 18.834 19.000 0.024 0.000 0.818 103 A HN 0.437 nan 8.150 nan 0.000 0.445 104 E N -1.139 119.064 120.200 0.005 0.000 2.939 104 E HA 0.153 4.502 4.350 -0.000 0.000 0.215 104 E C 0.163 176.748 176.600 -0.026 0.000 1.025 104 E CA -0.176 56.221 56.400 -0.005 0.000 1.259 104 E CB 0.418 30.118 29.700 -0.001 0.000 1.228 104 E HN 0.547 nan 8.360 nan 0.000 0.443 105 D N 0.835 121.220 120.400 -0.024 0.000 2.097 105 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 105 D C -0.840 175.428 176.300 -0.053 0.000 0.989 105 D CA 1.147 55.118 54.000 -0.047 0.000 0.827 105 D CB -0.186 40.608 40.800 -0.011 0.000 0.966 105 D HN 0.174 nan 8.370 nan 0.000 0.456 106 P HA -0.088 nan 4.420 nan 0.000 0.216 106 P C 1.415 178.693 177.300 -0.037 0.000 1.150 106 P CA 1.034 64.118 63.100 -0.028 0.000 0.837 106 P CB -0.004 31.688 31.700 -0.014 0.000 0.786 107 I N -1.541 119.007 120.570 -0.037 0.000 2.353 107 I HA -0.166 4.003 4.170 -0.000 0.000 0.248 107 I C 1.934 178.015 176.117 -0.060 0.000 1.119 107 I CA 1.214 62.490 61.300 -0.039 0.000 1.417 107 I CB -0.457 37.527 38.000 -0.027 0.000 1.078 107 I HN -0.115 nan 8.210 nan 0.000 0.421 108 L N 0.090 121.264 121.223 -0.081 0.000 2.554 108 L HA 0.009 4.349 4.340 -0.000 0.000 0.226 108 L C 0.866 177.643 176.870 -0.155 0.000 1.137 108 L CA -0.025 54.742 54.840 -0.123 0.000 0.863 108 L CB -0.715 41.255 42.059 -0.149 0.000 0.985 108 L HN 0.247 nan 8.230 nan 0.000 0.451 133 N N -0.846 117.829 118.700 -0.041 0.000 2.272 133 N HA 0.711 5.451 4.740 -0.000 0.000 0.305 133 N C -0.805 174.691 175.510 -0.023 0.000 1.103 133 N CA -0.490 52.539 53.050 -0.036 0.000 0.791 133 N CB 2.501 40.968 38.487 -0.034 0.000 1.356 133 N HN 0.353 nan 8.380 nan 0.000 0.486 134 V N 1.215 121.117 119.914 -0.019 0.000 2.409 134 V HA 0.288 4.407 4.120 -0.000 0.000 0.291 134 V C -0.677 175.416 176.094 -0.002 0.000 1.020 134 V CA -0.699 61.598 62.300 -0.005 0.000 0.848 134 V CB 1.501 33.324 31.823 0.000 0.000 0.990 134 V HN 0.548 nan 8.190 nan 0.000 0.430 135 D N 3.471 123.876 120.400 0.008 0.000 2.280 135 D HA 0.488 5.128 4.640 -0.000 0.000 0.236 135 D C 0.255 176.570 176.300 0.025 0.000 1.082 135 D CA -0.008 53.998 54.000 0.009 0.000 0.834 135 D CB 1.748 42.555 40.800 0.012 0.000 1.100 135 D HN 0.699 nan 8.370 nan 0.000 0.486 136 T N -0.506 114.058 114.554 0.016 0.000 2.936 136 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 136 T C 1.330 176.035 174.700 0.009 0.000 1.003 136 T CA -0.313 61.800 62.100 0.022 0.000 1.005 136 T CB 1.262 70.146 68.868 0.026 0.000 1.097 136 T HN 0.301 nan 8.240 nan 0.000 0.532 137 T N -0.751 113.789 114.554 -0.023 0.000 3.148 137 T HA 0.222 4.572 4.350 -0.000 0.000 0.253 137 T C 0.999 175.678 174.700 -0.035 0.000 1.134 137 T CA -0.377 61.682 62.100 -0.069 0.000 1.051 137 T CB -0.389 68.337 68.868 -0.236 0.000 0.959 137 T HN 0.555 nan 8.240 nan 0.000 0.525 138 I N 3.562 124.137 120.570 0.009 0.000 2.683 138 I HA 0.105 4.275 4.170 -0.000 0.000 0.286 138 I C 0.467 176.623 176.117 0.066 0.000 1.175 138 I CA -0.088 61.246 61.300 0.057 0.000 1.429 138 I CB -0.191 37.891 38.000 0.136 0.000 1.371 138 I HN 0.284 nan 8.210 nan 0.000 0.569 139 N N 9.160 127.900 118.700 0.066 0.000 2.439 139 N HA 0.227 4.967 4.740 -0.000 0.000 0.249 139 N C -1.936 173.637 175.510 0.106 0.000 1.003 139 N CA -1.971 51.120 53.050 0.068 0.000 0.942 139 N CB 1.856 40.370 38.487 0.045 0.000 1.115 139 N HN 0.191 nan 8.380 nan 0.000 0.505 140 P HA -0.163 nan 4.420 nan 0.000 0.216 140 P C 1.397 178.778 177.300 0.134 0.000 1.153 140 P CA 1.120 64.346 63.100 0.211 0.000 0.858 140 P CB 0.327 32.129 31.700 0.169 0.000 0.789 141 R N -0.065 120.489 120.500 0.089 0.000 2.096 141 R HA -0.159 4.180 4.340 -0.000 0.000 0.240 141 R C 2.180 178.513 176.300 0.055 0.000 1.139 141 R CA 1.806 57.945 56.100 0.065 0.000 0.952 141 R CB -0.883 29.448 30.300 0.051 0.000 0.854 141 R HN 0.193 nan 8.270 nan 0.000 0.436 142 I N 0.143 120.745 120.570 0.053 0.000 2.252 142 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 142 I C 2.639 178.777 176.117 0.035 0.000 1.102 142 I CA 1.120 62.447 61.300 0.044 0.000 1.385 142 I CB -0.376 37.649 38.000 0.043 0.000 1.064 142 I HN 0.240 nan 8.210 nan 0.000 0.414 143 Q N 1.164 120.981 119.800 0.028 0.000 2.050 143 Q HA -0.287 4.053 4.340 -0.000 0.000 0.202 143 Q C 2.183 178.156 176.000 -0.044 0.000 0.980 143 Q CA 1.898 57.676 55.803 -0.040 0.000 0.840 143 Q CB -0.172 28.490 28.738 -0.127 0.000 0.898 143 Q HN 0.343 nan 8.270 nan 0.000 0.424 144 Q N -0.307 119.485 119.800 -0.013 0.000 2.061 144 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 144 Q C 1.881 177.937 176.000 0.093 0.000 0.984 144 Q CA 2.175 58.006 55.803 0.047 0.000 0.846 144 Q CB -0.694 28.083 28.738 0.067 0.000 0.902 144 Q HN 0.481 nan 8.270 nan 0.000 0.421 145 A N -0.303 122.551 122.820 0.057 0.000 1.902 145 A HA -0.070 4.249 4.320 -0.000 0.000 0.217 145 A C 2.288 179.886 177.584 0.025 0.000 1.181 145 A CA 1.698 53.757 52.037 0.037 0.000 0.623 145 A CB -1.433 17.583 19.000 0.027 0.000 0.818 145 A HN 0.563 nan 8.150 nan 0.000 0.443 146 G N -1.298 107.524 108.800 0.037 0.000 2.421 146 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 146 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 146 G C 1.544 176.466 174.900 0.037 0.000 1.171 146 G CA 0.961 46.078 45.100 0.027 0.000 0.775 146 G HN 0.686 nan 8.290 nan 0.000 0.543 147 W N 1.699 122.939 121.300 -0.100 0.000 2.355 147 W HA -0.110 4.550 4.660 -0.000 0.000 0.309 147 W C 1.777 178.246 176.519 -0.083 0.000 1.206 147 W CA 1.708 58.989 57.345 -0.106 0.000 1.284 147 W CB -0.195 29.180 29.460 -0.142 0.000 1.145 147 W HN 0.213 nan 8.180 nan 0.000 0.502 148 D N 0.659 121.052 120.400 -0.012 0.000 2.104 148 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 148 D C 2.367 178.549 176.300 -0.196 0.000 0.994 148 D CA 2.255 56.190 54.000 -0.109 0.000 0.830 148 D CB -0.960 39.845 40.800 0.008 0.000 0.959 148 D HN 0.179 nan 8.370 nan 0.000 0.452 149 A N 0.892 123.626 122.820 -0.144 0.000 1.940 149 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 149 A C 2.164 179.611 177.584 -0.228 0.000 1.176 149 A CA 1.448 53.389 52.037 -0.159 0.000 0.631 149 A CB -0.414 18.517 19.000 -0.115 0.000 0.814 149 A HN 0.123 nan 8.150 nan 0.000 0.446 150 M N -0.777 118.651 119.600 -0.286 0.000 2.394 150 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 150 M C 1.670 177.706 176.300 -0.441 0.000 1.073 150 M CA 0.939 56.034 55.300 -0.342 0.000 1.111 150 M CB -0.856 31.542 32.600 -0.337 0.000 1.401 150 M HN 0.371 nan 8.290 nan 0.000 0.448 151 Q N -0.013 119.454 119.800 -0.555 0.000 2.435 151 Q HA -0.033 4.307 4.340 -0.000 0.000 0.207 151 Q C 1.207 177.033 176.000 -0.290 0.000 0.956 151 Q CA 0.953 56.454 55.803 -0.503 0.000 0.917 151 Q CB 0.017 28.394 28.738 -0.603 0.000 0.997 151 Q HN 0.613 nan 8.270 nan 0.000 0.497 152 Q N -1.980 117.670 119.800 -0.251 0.000 2.245 152 Q HA 0.199 4.539 4.340 -0.000 0.000 0.250 152 Q C 1.552 177.425 176.000 -0.211 0.000 0.830 152 Q CA 0.440 56.132 55.803 -0.185 0.000 0.950 152 Q CB 0.737 29.386 28.738 -0.148 0.000 1.124 152 Q HN 0.339 nan 8.270 nan 0.000 0.502 153 G N -0.556 108.096 108.800 -0.245 0.000 2.744 153 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.211 153 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.211 153 G C 0.611 175.284 174.900 -0.377 0.000 1.143 153 G CA 0.394 45.323 45.100 -0.284 0.000 0.788 153 G HN 0.315 nan 8.290 nan 0.000 0.534 154 c N 0.674 119.075 118.600 -0.332 0.000 2.534 154 c HA 0.414 4.984 4.570 -0.000 0.000 0.285 154 c C -0.078 173.891 174.090 -0.202 0.000 1.505 154 c CA -1.287 54.845 56.329 -0.328 0.000 1.715 154 c CB -2.179 40.238 42.510 -0.156 0.000 2.935 154 c HN 0.575 nan 8.230 nan 0.000 0.540 155 Y N -0.113 120.141 120.300 -0.076 0.000 3.305 155 Y HA -0.174 4.376 4.550 -0.000 0.000 0.212 155 Y C 1.093 176.954 175.900 -0.066 0.000 1.248 155 Y CA 1.171 59.233 58.100 -0.063 0.000 1.359 155 Y CB -1.820 36.609 38.460 -0.051 0.000 1.407 155 Y HN 0.818 nan 8.280 nan 0.000 0.572 156 G N -2.794 105.990 108.800 -0.026 0.000 2.325 156 G HA2 0.223 4.183 3.960 -0.000 0.000 0.285 156 G HA3 0.223 4.183 3.960 -0.000 0.000 0.285 156 G C -3.216 171.615 174.900 -0.116 0.000 1.303 156 G CA -0.965 44.105 45.100 -0.050 0.000 0.970 156 G HN -0.052 nan 8.290 nan 0.000 0.490 157 P HA 0.434 nan 4.420 nan 0.000 0.268 157 P C 0.058 177.258 177.300 -0.167 0.000 1.204 157 P CA -0.174 62.813 63.100 -0.187 0.000 0.768 157 P CB 0.648 32.254 31.700 -0.157 0.000 0.842 158 c N 3.707 122.177 118.600 -0.215 0.000 2.364 158 c HA 0.419 4.989 4.570 -0.000 0.000 0.356 158 c C 0.739 174.725 174.090 -0.173 0.000 1.201 158 c CA -0.246 55.970 56.329 -0.188 0.000 2.227 158 c CB 0.188 42.567 42.510 -0.217 0.000 2.387 158 c HN 0.512 nan 8.230 nan 0.000 0.546 159 K N 0.933 121.245 120.400 -0.147 0.000 2.185 159 K HA 0.636 4.955 4.320 -0.000 0.000 0.269 159 K C 0.359 176.837 176.600 -0.204 0.000 0.987 159 K CA 0.468 56.675 56.287 -0.133 0.000 0.865 159 K CB 0.713 33.157 32.500 -0.094 0.000 1.090 159 K HN 1.064 nan 8.250 nan 0.000 0.450 160 G N 1.655 110.339 108.800 -0.193 0.000 2.347 160 G HA2 0.374 4.334 3.960 -0.000 0.000 0.224 160 G HA3 0.374 4.334 3.960 -0.000 0.000 0.224 160 G C -1.753 173.030 174.900 -0.195 0.000 1.318 160 G CA -0.320 44.604 45.100 -0.294 0.000 1.016 160 G HN 0.833 nan 8.290 nan 0.000 0.469 161 A N -1.521 121.156 122.820 -0.238 0.000 2.572 161 A HA 0.847 5.166 4.320 -0.000 0.000 0.295 161 A C -1.325 176.207 177.584 -0.087 0.000 1.072 161 A CA -0.228 51.741 52.037 -0.112 0.000 0.691 161 A CB 2.020 20.986 19.000 -0.057 0.000 1.291 161 A HN 1.800 nan 8.150 nan 0.000 0.404 162 V N 1.479 121.384 119.914 -0.016 0.000 2.531 162 V HA 0.590 4.710 4.120 -0.000 0.000 0.301 162 V C -0.684 175.438 176.094 0.047 0.000 1.034 162 V CA -0.511 61.798 62.300 0.015 0.000 0.865 162 V CB 1.587 33.417 31.823 0.011 0.000 0.995 162 V HN 0.744 nan 8.190 nan 0.000 0.424 163 V N 3.576 123.532 119.914 0.070 0.000 2.540 163 V HA 0.881 5.001 4.120 -0.000 0.000 0.302 163 V C 0.132 176.271 176.094 0.075 0.000 1.035 163 V CA -0.515 61.831 62.300 0.075 0.000 0.873 163 V CB 1.881 33.761 31.823 0.095 0.000 0.992 163 V HN 0.996 nan 8.190 nan 0.000 0.428 164 A N 5.788 128.643 122.820 0.059 0.000 2.343 164 A HA 0.947 5.267 4.320 -0.000 0.000 0.316 164 A C -1.071 176.537 177.584 0.040 0.000 1.104 164 A CA -0.499 51.572 52.037 0.057 0.000 0.768 164 A CB 1.043 20.075 19.000 0.053 0.000 1.213 164 A HN 0.777 nan 8.150 nan 0.000 0.456 165 L N 0.979 122.229 121.223 0.045 0.000 2.341 165 L HA 0.521 4.861 4.340 -0.000 0.000 0.267 165 L C 0.155 177.039 176.870 0.024 0.000 1.009 165 L CA -0.587 54.267 54.840 0.024 0.000 0.819 165 L CB 2.242 44.321 42.059 0.032 0.000 1.323 165 L HN 0.844 nan 8.230 nan 0.000 0.425 166 E N 2.699 122.901 120.200 0.004 0.000 2.089 166 E HA 0.204 4.554 4.350 -0.000 0.000 0.284 166 E C -1.887 174.721 176.600 0.014 0.000 1.023 166 E CA -1.766 54.642 56.400 0.013 0.000 0.819 166 E CB 1.418 31.122 29.700 0.007 0.000 1.076 166 E HN 0.286 nan 8.360 nan 0.000 0.396 167 P HA -0.198 nan 4.420 nan 0.000 0.218 167 P C 1.149 178.441 177.300 -0.013 0.000 1.148 167 P CA 1.235 64.324 63.100 -0.019 0.000 0.822 167 P CB 0.225 31.887 31.700 -0.064 0.000 0.784 168 S N -2.029 113.671 115.700 -0.000 0.000 2.428 168 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 168 S C 1.716 176.335 174.600 0.032 0.000 1.014 168 S CA 1.661 59.865 58.200 0.007 0.000 0.957 168 S CB -1.553 61.653 63.200 0.010 0.000 0.784 168 S HN 0.289 nan 8.310 nan 0.000 0.499 169 T N -3.643 110.946 114.554 0.058 0.000 3.056 169 T HA 0.560 4.910 4.350 -0.000 0.000 0.243 169 T C 1.693 176.505 174.700 0.187 0.000 0.995 169 T CA 0.689 62.862 62.100 0.121 0.000 1.091 169 T CB -0.236 68.721 68.868 0.149 0.000 0.990 169 T HN 1.186 nan 8.240 nan 0.000 0.464 170 G N 2.785 111.657 108.800 0.120 0.000 2.159 170 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.227 170 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.227 170 G C -0.023 174.872 174.900 -0.009 0.000 0.986 170 G CA 0.070 45.245 45.100 0.126 0.000 0.651 170 G HN 0.976 nan 8.290 nan 0.000 0.523 171 K N 0.606 120.888 120.400 -0.197 0.000 2.350 171 K HA 0.521 4.841 4.320 -0.000 0.000 0.279 171 K C 0.127 176.559 176.600 -0.280 0.000 1.027 171 K CA -0.474 55.453 56.287 -0.600 0.000 0.969 171 K CB 1.222 33.399 32.500 -0.538 0.000 0.954 171 K HN 0.226 nan 8.250 nan 0.000 0.474 172 I N 4.788 125.190 120.570 -0.279 0.000 2.308 172 I HA -0.018 4.152 4.170 -0.000 0.000 0.293 172 I C 1.030 177.101 176.117 -0.077 0.000 1.078 172 I CA -0.354 60.878 61.300 -0.114 0.000 1.292 172 I CB 0.437 38.396 38.000 -0.068 0.000 1.423 172 I HN 0.607 nan 8.210 nan 0.000 0.493 173 L N 6.057 127.259 121.223 -0.035 0.000 2.249 173 L HA 0.302 4.642 4.340 -0.000 0.000 0.207 173 L C 0.957 177.840 176.870 0.022 0.000 1.090 173 L CA 0.346 55.183 54.840 -0.006 0.000 0.802 173 L CB -0.128 41.934 42.059 0.006 0.000 0.947 173 L HN 0.686 nan 8.230 nan 0.000 0.453 174 A N 0.090 122.925 122.820 0.024 0.000 2.520 174 A HA 0.681 5.000 4.320 -0.000 0.000 0.298 174 A C -1.334 176.270 177.584 0.033 0.000 1.051 174 A CA -0.270 51.785 52.037 0.030 0.000 0.690 174 A CB 1.703 20.722 19.000 0.031 0.000 1.281 174 A HN 0.032 nan 8.150 nan 0.000 0.402 175 L N 3.086 124.327 121.223 0.030 0.000 2.514 175 L HA 0.490 4.829 4.340 -0.000 0.000 0.257 175 L C -1.674 175.215 176.870 0.032 0.000 1.101 175 L CA -0.373 54.492 54.840 0.040 0.000 0.911 175 L CB 1.075 43.163 42.059 0.047 0.000 1.162 175 L HN 0.519 nan 8.230 nan 0.000 0.477 176 V N 1.784 121.724 119.914 0.044 0.000 2.483 176 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 176 V C 0.044 176.191 176.094 0.088 0.000 1.035 176 V CA -0.301 62.044 62.300 0.073 0.000 0.896 176 V CB 1.875 33.757 31.823 0.098 0.000 0.986 176 V HN 0.642 nan 8.190 nan 0.000 0.447 177 S N 2.701 118.482 115.700 0.135 0.000 2.536 177 S HA 0.752 5.222 4.470 -0.000 0.000 0.287 177 S C -0.874 173.854 174.600 0.213 0.000 1.101 177 S CA -0.387 57.888 58.200 0.125 0.000 0.950 177 S CB 1.793 65.060 63.200 0.112 0.000 1.056 177 S HN 0.836 nan 8.310 nan 0.000 0.481 178 S N 3.856 119.622 115.700 0.110 0.000 2.548 178 S HA 0.740 5.209 4.470 -0.000 0.000 0.276 178 S C -2.897 171.717 174.600 0.024 0.000 1.129 178 S CA -1.473 56.777 58.200 0.083 0.000 0.931 178 S CB 1.636 64.762 63.200 -0.124 0.000 1.068 178 S HN 0.584 nan 8.310 nan 0.000 0.480 179 P HA 0.308 nan 4.420 nan 0.000 0.274 179 P C -0.448 176.989 177.300 0.230 0.000 1.256 179 P CA -0.269 62.907 63.100 0.125 0.000 0.795 179 P CB 1.042 32.791 31.700 0.081 0.000 1.038 180 S N -0.674 115.219 115.700 0.323 0.000 2.900 180 S HA 0.786 5.256 4.470 -0.000 0.000 0.320 180 S C -1.391 173.351 174.600 0.237 0.000 1.130 180 S CA -0.570 57.783 58.200 0.255 0.000 0.863 180 S CB 0.525 63.783 63.200 0.097 0.000 1.295 180 S HN 0.558 nan 8.310 nan 0.000 0.596 181 Y N -0.345 119.953 120.300 -0.003 0.000 2.689 181 Y HA 0.703 5.252 4.550 -0.000 0.000 0.333 181 Y C -1.386 174.473 175.900 -0.068 0.000 1.190 181 Y CA -1.141 56.944 58.100 -0.026 0.000 1.063 181 Y CB 0.690 39.130 38.460 -0.033 0.000 1.294 181 Y HN 0.465 nan 8.280 nan 0.000 0.466 182 D N 2.296 122.689 120.400 -0.013 0.000 2.428 182 D HA 0.391 5.031 4.640 -0.000 0.000 0.221 182 D C -2.058 174.212 176.300 -0.049 0.000 1.123 182 D CA -2.750 51.185 54.000 -0.107 0.000 0.869 182 D CB 1.467 42.258 40.800 -0.016 0.000 1.032 182 D HN 0.330 nan 8.370 nan 0.000 0.506 183 P HA -0.098 nan 4.420 nan 0.000 0.223 183 P C 1.004 178.258 177.300 -0.076 0.000 1.144 183 P CA 0.611 63.575 63.100 -0.227 0.000 0.783 183 P CB 0.297 31.422 31.700 -0.958 0.000 0.771 184 N N -0.520 118.210 118.700 0.050 0.000 2.223 184 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 184 N C 1.691 177.258 175.510 0.095 0.000 1.016 184 N CA 1.001 54.158 53.050 0.178 0.000 0.863 184 N CB -0.588 37.981 38.487 0.136 0.000 0.983 184 N HN 0.254 nan 8.380 nan 0.000 0.429 185 L N 0.792 122.041 121.223 0.043 0.000 2.046 185 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 185 L C 2.020 178.872 176.870 -0.030 0.000 1.077 185 L CA 0.917 55.762 54.840 0.009 0.000 0.747 185 L CB -0.293 41.766 42.059 -0.001 0.000 0.896 185 L HN 0.108 nan 8.230 nan 0.000 0.432 186 L N -0.852 120.321 121.223 -0.083 0.000 2.554 186 L HA 0.022 4.362 4.340 -0.000 0.000 0.226 186 L C 2.129 178.993 176.870 -0.011 0.000 1.137 186 L CA 0.240 54.962 54.840 -0.197 0.000 0.863 186 L CB -0.394 41.297 42.059 -0.613 0.000 0.985 186 L HN 0.165 nan 8.230 nan 0.000 0.451 187 A N -1.122 121.762 122.820 0.107 0.000 2.308 187 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 187 A C 1.143 178.847 177.584 0.201 0.000 1.216 187 A CA -0.056 52.100 52.037 0.198 0.000 0.864 187 A CB 0.049 19.232 19.000 0.305 0.000 0.902 187 A HN 0.206 nan 8.150 nan 0.000 0.499 188 S N -0.403 115.373 115.700 0.128 0.000 2.531 188 S HA 0.116 4.586 4.470 -0.000 0.000 0.279 188 S C 0.770 175.486 174.600 0.194 0.000 1.305 188 S CA -0.231 58.041 58.200 0.120 0.000 1.058 188 S CB -0.074 63.160 63.200 0.057 0.000 0.899 188 S HN 0.604 nan 8.310 nan 0.000 0.493 189 H N 2.763 121.823 119.070 -0.016 0.000 2.555 189 H HA 0.053 4.608 4.556 -0.000 0.000 0.269 189 H C 0.329 175.610 175.328 -0.078 0.000 0.988 189 H CA -0.045 55.960 56.048 -0.072 0.000 1.178 189 H CB 0.154 29.908 29.762 -0.013 0.000 1.373 189 H HN 0.471 nan 8.280 nan 0.000 0.588 190 N N 2.077 120.829 118.700 0.086 0.000 2.430 190 N HA 0.003 4.743 4.740 -0.000 0.000 0.265 190 N C -1.550 173.971 175.510 0.017 0.000 1.100 190 N CA -2.042 51.031 53.050 0.039 0.000 0.961 190 N CB 1.217 39.728 38.487 0.039 0.000 1.075 190 N HN 0.004 nan 8.380 nan 0.000 0.478 191 P HA -0.133 nan 4.420 nan 0.000 0.221 191 P C 0.774 178.091 177.300 0.028 0.000 1.150 191 P CA 0.913 64.015 63.100 0.003 0.000 0.800 191 P CB 0.405 32.092 31.700 -0.022 0.000 0.787 192 E N 0.404 120.617 120.200 0.022 0.000 2.051 192 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 192 E C 1.917 178.531 176.600 0.023 0.000 0.991 192 E CA 1.242 57.657 56.400 0.024 0.000 0.799 192 E CB -0.318 29.394 29.700 0.019 0.000 0.748 192 E HN -0.059 nan 8.360 nan 0.000 0.449 193 V N 1.264 121.190 119.914 0.020 0.000 2.295 193 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 193 V C 2.579 178.674 176.094 0.001 0.000 1.049 193 V CA 2.116 64.424 62.300 0.013 0.000 1.024 193 V CB -0.649 31.184 31.823 0.017 0.000 0.648 193 V HN 0.340 nan 8.190 nan 0.000 0.447 194 Q N -0.541 119.265 119.800 0.010 0.000 2.030 194 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 194 Q C 2.411 178.378 176.000 -0.054 0.000 0.986 194 Q CA 2.004 57.796 55.803 -0.020 0.000 0.843 194 Q CB -0.360 28.429 28.738 0.086 0.000 0.904 194 Q HN 0.673 nan 8.270 nan 0.000 0.420 195 A N 0.488 123.341 122.820 0.056 0.000 1.898 195 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 195 A C 1.903 179.528 177.584 0.069 0.000 1.181 195 A CA 1.417 53.522 52.037 0.113 0.000 0.620 195 A CB -0.461 18.622 19.000 0.138 0.000 0.819 195 A HN 0.369 nan 8.150 nan 0.000 0.442 196 Q N -0.676 119.142 119.800 0.031 0.000 2.084 196 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 196 Q C 2.426 178.416 176.000 -0.018 0.000 0.978 196 Q CA 1.347 57.156 55.803 0.009 0.000 0.844 196 Q CB -0.367 28.375 28.738 0.006 0.000 0.898 196 Q HN 0.692 nan 8.270 nan 0.000 0.426 197 A N 0.788 123.587 122.820 -0.034 0.000 1.858 197 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 197 A C 1.771 179.298 177.584 -0.095 0.000 1.190 197 A CA 1.100 53.098 52.037 -0.065 0.000 0.617 197 A CB -1.276 17.678 19.000 -0.077 0.000 0.827 197 A HN 0.697 nan 8.150 nan 0.000 0.443 198 W N 0.456 121.529 121.300 -0.378 0.000 2.317 198 W HA -0.313 4.347 4.660 -0.000 0.000 0.318 198 W C 2.317 178.694 176.519 -0.236 0.000 1.227 198 W CA 2.501 59.583 57.345 -0.439 0.000 1.269 198 W CB -0.300 28.729 29.460 -0.718 0.000 1.155 198 W HN 0.508 nan 8.180 nan 0.000 0.484 199 Q N 0.463 120.219 119.800 -0.073 0.000 2.030 199 Q HA -0.218 4.121 4.340 -0.000 0.000 0.204 199 Q C 2.384 178.288 176.000 -0.160 0.000 0.986 199 Q CA 2.346 58.080 55.803 -0.115 0.000 0.843 199 Q CB -0.564 28.165 28.738 -0.014 0.000 0.904 199 Q HN 0.194 nan 8.270 nan 0.000 0.420 200 R N -0.551 119.877 120.500 -0.120 0.000 2.083 200 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 200 R C 2.414 178.622 176.300 -0.152 0.000 1.137 200 R CA 1.641 57.677 56.100 -0.107 0.000 0.951 200 R CB -0.471 29.787 30.300 -0.069 0.000 0.851 200 R HN 0.301 nan 8.270 nan 0.000 0.434 201 L N -0.767 120.325 121.223 -0.218 0.000 2.027 201 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 201 L C 2.580 179.256 176.870 -0.325 0.000 1.074 201 L CA 1.383 56.065 54.840 -0.263 0.000 0.745 201 L CB -0.695 41.165 42.059 -0.332 0.000 0.898 201 L HN 0.371 nan 8.230 nan 0.000 0.433 202 G N -0.847 107.674 108.800 -0.466 0.000 2.448 202 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 202 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 202 G C 1.081 175.828 174.900 -0.256 0.000 1.127 202 G CA 0.700 45.536 45.100 -0.441 0.000 0.766 202 G HN 0.281 nan 8.290 nan 0.000 0.552 203 D N -0.063 120.215 120.400 -0.203 0.000 2.323 203 D HA -0.013 4.627 4.640 -0.000 0.000 0.209 203 D C 0.895 177.137 176.300 -0.096 0.000 0.973 203 D CA -0.074 53.850 54.000 -0.127 0.000 0.874 203 D CB -0.115 40.626 40.800 -0.099 0.000 0.930 203 D HN 0.119 nan 8.370 nan 0.000 0.521 204 N N 2.079 120.717 118.700 -0.104 0.000 2.427 204 N HA -0.020 4.720 4.740 -0.000 0.000 0.269 204 N C -1.628 173.846 175.510 -0.060 0.000 1.235 204 N CA -1.101 51.906 53.050 -0.071 0.000 0.934 204 N CB 1.331 39.778 38.487 -0.068 0.000 1.121 204 N HN -0.028 nan 8.380 nan 0.000 0.480 205 P HA -0.068 nan 4.420 nan 0.000 0.225 205 P C 0.533 177.822 177.300 -0.017 0.000 1.148 205 P CA 0.670 63.753 63.100 -0.028 0.000 0.779 205 P CB 0.175 31.865 31.700 -0.017 0.000 0.780 206 A N -0.417 122.393 122.820 -0.015 0.000 2.206 206 A HA 0.111 4.430 4.320 -0.000 0.000 0.211 206 A C 1.165 178.746 177.584 -0.005 0.000 1.158 206 A CA 0.721 52.755 52.037 -0.005 0.000 0.761 206 A CB -1.026 17.974 19.000 -0.001 0.000 0.801 206 A HN 0.143 nan 8.150 nan 0.000 0.473 207 S N -0.608 115.076 115.700 -0.027 0.000 3.697 207 S HA -0.096 4.374 4.470 -0.000 0.000 0.388 207 S C -0.828 173.763 174.600 -0.014 0.000 0.941 207 S CA 0.545 58.721 58.200 -0.040 0.000 1.247 207 S CB -0.677 62.505 63.200 -0.030 0.000 0.904 207 S HN 0.571 nan 8.310 nan 0.000 0.518 208 P HA -0.082 nan 4.420 nan 0.000 0.222 208 P C 1.496 178.852 177.300 0.093 0.000 1.147 208 P CA 0.745 63.891 63.100 0.076 0.000 0.790 208 P CB -0.029 31.735 31.700 0.106 0.000 0.780 209 L N -0.816 120.358 121.223 -0.082 0.000 2.362 209 L HA -0.021 4.319 4.340 -0.000 0.000 0.219 209 L C 0.827 177.706 176.870 0.015 0.000 1.134 209 L CA 0.709 55.459 54.840 -0.149 0.000 0.807 209 L CB -1.163 40.732 42.059 -0.273 0.000 0.927 209 L HN -0.063 nan 8.230 nan 0.000 0.447 210 T N 0.850 115.420 114.554 0.027 0.000 2.834 210 T HA -0.001 4.349 4.350 -0.000 0.000 0.298 210 T C 0.470 175.224 174.700 0.091 0.000 0.966 210 T CA -0.235 61.894 62.100 0.048 0.000 1.141 210 T CB 0.395 69.280 68.868 0.028 0.000 0.905 210 T HN 0.044 nan 8.240 nan 0.000 0.535 211 N N 2.760 121.515 118.700 0.092 0.000 2.555 211 N HA 0.095 4.835 4.740 -0.000 0.000 0.244 211 N C 1.093 176.658 175.510 0.092 0.000 1.114 211 N CA -0.343 52.767 53.050 0.100 0.000 0.963 211 N CB 0.287 38.832 38.487 0.096 0.000 1.276 211 N HN 0.449 nan 8.380 nan 0.000 0.510 212 R N 1.919 122.480 120.500 0.102 0.000 2.189 212 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 212 R C 1.671 178.068 176.300 0.161 0.000 1.092 212 R CA 1.255 57.439 56.100 0.139 0.000 0.989 212 R CB 0.074 30.454 30.300 0.133 0.000 0.876 212 R HN 0.546 nan 8.270 nan 0.000 0.457 213 A N 1.165 124.053 122.820 0.114 0.000 1.930 213 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 213 A C 1.986 179.646 177.584 0.127 0.000 1.175 213 A CA 1.367 53.473 52.037 0.114 0.000 0.627 213 A CB -0.221 18.831 19.000 0.086 0.000 0.815 213 A HN 0.465 nan 8.150 nan 0.000 0.443 214 I N -6.233 114.400 120.570 0.105 0.000 4.592 214 I HA 0.268 4.438 4.170 -0.000 0.000 0.329 214 I C 1.292 177.451 176.117 0.070 0.000 1.309 214 I CA 0.693 62.048 61.300 0.091 0.000 1.243 214 I CB 0.677 38.723 38.000 0.077 0.000 1.241 214 I HN -0.038 nan 8.210 nan 0.000 0.434 215 S N 0.253 115.989 115.700 0.060 0.000 2.511 215 S HA 0.213 4.683 4.470 -0.000 0.000 0.214 215 S C 0.455 175.048 174.600 -0.011 0.000 0.997 215 S CA -0.016 58.202 58.200 0.030 0.000 0.908 215 S CB 0.217 63.436 63.200 0.032 0.000 0.803 215 S HN 0.497 nan 8.310 nan 0.000 0.504 216 E N 1.902 122.085 120.200 -0.029 0.000 2.222 216 E HA 0.410 4.760 4.350 -0.000 0.000 0.267 216 E C -0.720 175.708 176.600 -0.287 0.000 0.884 216 E CA -0.502 55.780 56.400 -0.197 0.000 0.764 216 E CB 1.349 30.900 29.700 -0.248 0.000 1.169 216 E HN 0.213 nan 8.360 nan 0.000 0.413 217 T N 0.448 114.770 114.554 -0.387 0.000 2.895 217 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 217 T C -0.879 173.542 174.700 -0.466 0.000 1.014 217 T CA -0.519 61.430 62.100 -0.251 0.000 1.037 217 T CB 0.646 69.467 68.868 -0.078 0.000 1.006 217 T HN 0.336 nan 8.240 nan 0.000 0.468 218 Y N 0.478 120.884 120.300 0.176 0.000 2.524 218 Y HA 0.516 5.066 4.550 -0.000 0.000 0.347 218 Y C -2.530 173.537 175.900 0.278 0.000 1.005 218 Y CA -2.877 55.364 58.100 0.235 0.000 1.025 218 Y CB 1.979 40.591 38.460 0.254 0.000 1.275 218 Y HN 0.504 nan 8.280 nan 0.000 0.460 219 P HA 0.017 nan 4.420 nan 0.000 0.264 219 P C -2.233 175.278 177.300 0.352 0.000 1.193 219 P CA -1.135 62.114 63.100 0.248 0.000 0.763 219 P CB 0.987 32.808 31.700 0.201 0.000 0.810 220 P HA -0.074 nan 4.420 nan 0.000 0.231 220 P C 1.070 178.203 177.300 -0.279 0.000 1.168 220 P CA 1.046 63.894 63.100 -0.420 0.000 0.779 220 P CB -0.081 31.379 31.700 -0.400 0.000 0.844 221 G N 1.563 110.336 108.800 -0.044 0.000 2.634 221 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.309 221 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.309 221 G C 1.272 176.139 174.900 -0.055 0.000 1.265 221 G CA 1.394 46.496 45.100 0.004 0.000 0.998 221 G HN 0.312 nan 8.290 nan 0.000 0.551 222 S N 0.080 115.745 115.700 -0.059 0.000 2.442 222 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 222 S C 2.392 176.851 174.600 -0.235 0.000 1.007 222 S CA 2.647 60.754 58.200 -0.155 0.000 0.965 222 S CB -0.899 62.211 63.200 -0.150 0.000 0.773 222 S HN 1.867 nan 8.310 nan 0.000 0.504 223 T N -1.046 113.376 114.554 -0.220 0.000 2.962 223 T HA 0.006 4.356 4.350 -0.000 0.000 0.270 223 T C 1.268 175.820 174.700 -0.247 0.000 1.088 223 T CA 0.534 62.470 62.100 -0.274 0.000 1.127 223 T CB -0.691 67.953 68.868 -0.373 0.000 0.883 223 T HN 0.329 nan 8.240 nan 0.000 0.493 224 F N 2.035 121.777 119.950 -0.347 0.000 2.502 224 F HA 0.291 4.818 4.527 -0.000 0.000 0.298 224 F C 2.079 177.719 175.800 -0.265 0.000 1.111 224 F CA 0.178 58.004 58.000 -0.289 0.000 1.445 224 F CB -0.202 38.661 39.000 -0.228 0.000 1.081 224 F HN 0.051 nan 8.300 nan 0.000 0.558 225 K N -0.441 119.786 120.400 -0.288 0.000 2.286 225 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 225 K C 1.969 178.403 176.600 -0.275 0.000 1.045 225 K CA 1.184 57.189 56.287 -0.470 0.000 0.935 225 K CB -0.341 31.542 32.500 -1.028 0.000 0.737 225 K HN 0.184 nan 8.250 nan 0.000 0.460 226 V N 1.590 121.347 119.914 -0.262 0.000 2.295 226 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 226 V C 2.138 178.043 176.094 -0.316 0.000 1.049 226 V CA 1.495 63.710 62.300 -0.142 0.000 1.024 226 V CB -0.367 31.338 31.823 -0.196 0.000 0.648 226 V HN 0.272 nan 8.190 nan 0.000 0.447 227 I N 0.235 120.428 120.570 -0.629 0.000 2.202 227 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 227 I C 2.570 178.459 176.117 -0.380 0.000 1.091 227 I CA 1.935 62.797 61.300 -0.730 0.000 1.368 227 I CB -1.922 35.254 38.000 -1.373 0.000 1.058 227 I HN 0.332 nan 8.210 nan 0.000 0.410 228 T N 0.734 115.112 114.554 -0.293 0.000 2.720 228 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 228 T C 1.908 176.659 174.700 0.084 0.000 1.037 228 T CA 2.134 64.223 62.100 -0.017 0.000 1.144 228 T CB -0.462 68.479 68.868 0.121 0.000 0.864 228 T HN 0.354 nan 8.240 nan 0.000 0.444 229 T N 1.920 116.552 114.554 0.131 0.000 2.777 229 T HA 0.021 4.370 4.350 -0.000 0.000 0.266 229 T C 2.437 177.176 174.700 0.066 0.000 1.040 229 T CA 1.075 63.284 62.100 0.182 0.000 1.141 229 T CB -0.563 68.472 68.868 0.278 0.000 0.868 229 T HN 0.440 nan 8.240 nan 0.000 0.444 230 A N 1.715 124.543 122.820 0.013 0.000 1.883 230 A HA 0.090 4.409 4.320 -0.000 0.000 0.217 230 A C 2.689 180.304 177.584 0.051 0.000 1.186 230 A CA 1.975 54.035 52.037 0.038 0.000 0.624 230 A CB -1.269 17.775 19.000 0.073 0.000 0.822 230 A HN 0.507 nan 8.150 nan 0.000 0.444 231 A N -0.323 122.518 122.820 0.034 0.000 1.908 231 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 231 A C 2.493 180.102 177.584 0.042 0.000 1.181 231 A CA 2.421 54.483 52.037 0.042 0.000 0.627 231 A CB -0.972 18.050 19.000 0.036 0.000 0.818 231 A HN 1.091 nan 8.150 nan 0.000 0.445 232 A N -0.573 122.275 122.820 0.047 0.000 1.897 232 A HA 0.105 4.425 4.320 -0.000 0.000 0.215 232 A C 2.155 179.755 177.584 0.027 0.000 1.181 232 A CA 1.231 53.292 52.037 0.040 0.000 0.620 232 A CB -0.539 18.491 19.000 0.051 0.000 0.821 232 A HN 0.443 nan 8.150 nan 0.000 0.443 233 L N -0.586 120.653 121.223 0.027 0.000 2.083 233 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 233 L C 3.048 179.926 176.870 0.014 0.000 1.083 233 L CA 1.080 55.927 54.840 0.013 0.000 0.752 233 L CB -0.497 41.565 42.059 0.006 0.000 0.899 233 L HN 0.448 nan 8.230 nan 0.000 0.433 234 A N -0.177 122.657 122.820 0.023 0.000 1.969 234 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 234 A C 2.419 180.012 177.584 0.016 0.000 1.169 234 A CA 1.554 53.603 52.037 0.020 0.000 0.635 234 A CB -0.495 18.523 19.000 0.030 0.000 0.810 234 A HN 0.407 nan 8.150 nan 0.000 0.445 235 A N -2.145 120.685 122.820 0.018 0.000 2.119 235 A HA 0.404 4.724 4.320 -0.000 0.000 0.216 235 A C 1.724 179.313 177.584 0.009 0.000 1.152 235 A CA 1.489 53.535 52.037 0.014 0.000 0.708 235 A CB -0.459 18.552 19.000 0.018 0.000 0.805 235 A HN 1.737 nan 8.150 nan 0.000 0.460 236 G N -2.632 106.172 108.800 0.006 0.000 2.198 236 G HA2 0.257 4.216 3.960 -0.000 0.000 0.156 236 G HA3 0.257 4.216 3.960 -0.000 0.000 0.156 236 G C 0.340 175.239 174.900 -0.001 0.000 1.012 236 G CA 0.042 45.143 45.100 0.002 0.000 0.692 236 G HN 1.320 nan 8.290 nan 0.000 0.492 237 A N 0.573 123.393 122.820 -0.000 0.000 2.425 237 A HA 0.688 5.008 4.320 -0.000 0.000 0.242 237 A C 0.901 178.479 177.584 -0.010 0.000 1.077 237 A CA 1.234 53.267 52.037 -0.006 0.000 0.781 237 A CB 0.182 19.179 19.000 -0.005 0.000 1.020 237 A HN 1.529 nan 8.150 nan 0.000 0.494 238 T N -0.573 113.972 114.554 -0.016 0.000 2.888 238 T HA 0.470 4.820 4.350 -0.000 0.000 0.284 238 T C 0.421 175.108 174.700 -0.022 0.000 1.017 238 T CA -0.583 61.506 62.100 -0.017 0.000 1.022 238 T CB 1.566 70.425 68.868 -0.015 0.000 1.013 238 T HN 0.640 nan 8.240 nan 0.000 0.465 239 E N 0.291 120.478 120.200 -0.022 0.000 2.409 239 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 239 E C 1.597 178.186 176.600 -0.018 0.000 1.024 239 E CA 0.652 57.039 56.400 -0.022 0.000 0.861 239 E CB 0.079 29.764 29.700 -0.026 0.000 0.788 239 E HN 0.728 nan 8.360 nan 0.000 0.521 240 T N -0.155 114.388 114.554 -0.017 0.000 3.065 240 T HA 0.005 4.355 4.350 -0.000 0.000 0.252 240 T C 0.307 174.995 174.700 -0.020 0.000 1.099 240 T CA -0.081 62.010 62.100 -0.015 0.000 1.063 240 T CB 0.140 69.001 68.868 -0.011 0.000 0.948 240 T HN 0.032 nan 8.240 nan 0.000 0.506 241 E N 2.211 122.396 120.200 -0.026 0.000 2.452 241 E HA 0.045 4.395 4.350 -0.000 0.000 0.261 241 E C -0.154 176.421 176.600 -0.041 0.000 0.987 241 E CA 0.001 56.382 56.400 -0.032 0.000 0.926 241 E CB 0.443 30.120 29.700 -0.038 0.000 0.934 241 E HN 0.296 nan 8.360 nan 0.000 0.452 242 Q N 2.563 122.342 119.800 -0.035 0.000 2.286 242 Q HA 0.354 4.694 4.340 -0.000 0.000 0.257 242 Q C -0.515 175.455 176.000 -0.050 0.000 0.941 242 Q CA 0.117 55.898 55.803 -0.037 0.000 0.912 242 Q CB 0.868 29.591 28.738 -0.024 0.000 1.192 242 Q HN 0.406 nan 8.270 nan 0.000 0.410 243 L N 0.387 121.573 121.223 -0.062 0.000 2.371 243 L HA 0.423 4.763 4.340 -0.000 0.000 0.262 243 L C 0.437 177.276 176.870 -0.053 0.000 1.006 243 L CA -0.985 53.809 54.840 -0.077 0.000 0.818 243 L CB 2.055 44.028 42.059 -0.144 0.000 1.354 243 L HN 0.454 nan 8.230 nan 0.000 0.415 244 T N 0.503 115.032 114.554 -0.040 0.000 2.946 244 T HA 0.231 4.581 4.350 -0.000 0.000 0.311 244 T C 0.710 175.402 174.700 -0.013 0.000 1.063 244 T CA 0.570 62.657 62.100 -0.020 0.000 1.139 244 T CB 0.838 69.700 68.868 -0.010 0.000 0.994 244 T HN 0.752 nan 8.240 nan 0.000 0.547 245 A N 3.749 126.568 122.820 -0.003 0.000 2.469 245 A HA 0.679 4.999 4.320 -0.000 0.000 0.245 245 A C 1.128 178.720 177.584 0.013 0.000 1.221 245 A CA 0.327 52.369 52.037 0.008 0.000 0.946 245 A CB -0.154 18.851 19.000 0.008 0.000 1.049 245 A HN 1.153 nan 8.150 nan 0.000 0.529 246 A N 1.153 123.979 122.820 0.010 0.000 2.565 246 A HA 0.418 4.738 4.320 -0.000 0.000 0.237 246 A C -1.042 176.552 177.584 0.017 0.000 1.053 246 A CA -0.459 51.585 52.037 0.012 0.000 0.755 246 A CB -0.019 18.986 19.000 0.009 0.000 0.980 246 A HN 0.195 nan 8.150 nan 0.000 0.506 247 P HA -0.019 nan 4.420 nan 0.000 0.220 247 P C 0.242 177.554 177.300 0.020 0.000 1.148 247 P CA 1.376 64.487 63.100 0.019 0.000 0.803 247 P CB 0.138 31.848 31.700 0.016 0.000 0.782 248 T N 0.233 114.798 114.554 0.017 0.000 2.848 248 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 248 T C -0.508 174.202 174.700 0.016 0.000 0.995 248 T CA -0.446 61.664 62.100 0.017 0.000 0.970 248 T CB 1.624 70.501 68.868 0.014 0.000 0.976 248 T HN -0.162 nan 8.240 nan 0.000 0.441 249 I N 4.687 125.269 120.570 0.019 0.000 2.406 249 I HA 0.475 4.644 4.170 -0.000 0.000 0.290 249 I C -1.692 174.434 176.117 0.016 0.000 0.999 249 I CA -2.231 59.079 61.300 0.017 0.000 1.124 249 I CB 1.753 39.766 38.000 0.021 0.000 1.289 249 I HN 0.540 nan 8.210 nan 0.000 0.441 267 G N 3.900 112.713 108.800 0.022 0.000 2.781 267 G HA2 0.060 4.019 3.960 -0.000 0.000 0.683 267 G HA3 0.060 4.019 3.960 -0.000 0.000 0.683 267 G C -0.386 174.523 174.900 0.015 0.000 1.390 267 G CA 0.225 45.336 45.100 0.019 0.000 0.850 267 G HN 1.050 nan 8.290 nan 0.000 0.557 268 D N 1.211 121.619 120.400 0.012 0.000 2.460 268 D HA 0.252 4.891 4.640 -0.000 0.000 0.229 268 D C 0.810 177.115 176.300 0.008 0.000 1.170 268 D CA 0.667 54.673 54.000 0.010 0.000 0.827 268 D CB 0.413 41.218 40.800 0.009 0.000 0.973 268 D HN 0.599 nan 8.370 nan 0.000 0.496 269 E N -0.244 119.961 120.200 0.008 0.000 2.369 269 E HA 0.250 4.600 4.350 -0.000 0.000 0.270 269 E C -1.731 174.872 176.600 0.004 0.000 0.909 269 E CA -1.816 54.587 56.400 0.006 0.000 0.775 269 E CB 2.235 31.938 29.700 0.005 0.000 1.270 269 E HN -0.241 nan 8.360 nan 0.000 0.445 270 P HA -0.124 nan 4.420 nan 0.000 0.215 270 P C 0.218 177.516 177.300 -0.002 0.000 1.153 270 P CA 1.347 64.447 63.100 0.001 0.000 0.853 270 P CB 0.099 31.799 31.700 -0.001 0.000 0.788 271 T N -3.266 111.286 114.554 -0.004 0.000 2.906 271 T HA 0.626 4.976 4.350 -0.000 0.000 0.295 271 T C -0.448 174.246 174.700 -0.009 0.000 1.061 271 T CA -0.912 61.182 62.100 -0.010 0.000 1.000 271 T CB 2.093 70.953 68.868 -0.014 0.000 1.103 271 T HN -0.061 nan 8.240 nan 0.000 0.486 272 V N -0.771 119.134 119.914 -0.016 0.000 3.074 272 V HA 0.911 5.030 4.120 -0.000 0.000 0.314 272 V C 0.362 176.441 176.094 -0.026 0.000 1.117 272 V CA -0.862 61.430 62.300 -0.012 0.000 1.014 272 V CB 1.324 33.147 31.823 0.000 0.000 1.057 272 V HN 1.334 nan 8.190 nan 0.000 0.438 273 S N 1.575 117.267 115.700 -0.014 0.000 2.600 273 S HA 0.319 4.789 4.470 -0.000 0.000 0.265 273 S C 0.976 175.561 174.600 -0.026 0.000 1.325 273 S CA 0.202 58.390 58.200 -0.019 0.000 1.002 273 S CB 0.976 64.173 63.200 -0.004 0.000 0.921 273 S HN 1.172 nan 8.310 nan 0.000 0.554 274 L N 1.029 122.228 121.223 -0.039 0.000 2.046 274 L HA -0.075 4.264 4.340 -0.000 0.000 0.208 274 L C 3.025 179.937 176.870 0.069 0.000 1.077 274 L CA 1.503 56.316 54.840 -0.046 0.000 0.747 274 L CB -0.362 41.668 42.059 -0.048 0.000 0.896 274 L HN 0.898 nan 8.230 nan 0.000 0.432 275 R N -0.258 120.276 120.500 0.057 0.000 2.083 275 R HA -0.259 4.081 4.340 -0.000 0.000 0.237 275 R C 2.292 178.687 176.300 0.159 0.000 1.137 275 R CA 2.203 58.358 56.100 0.092 0.000 0.951 275 R CB -0.320 30.001 30.300 0.034 0.000 0.851 275 R HN 0.522 nan 8.270 nan 0.000 0.434 276 E N -0.364 119.898 120.200 0.104 0.000 2.051 276 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 276 E C 1.831 178.516 176.600 0.141 0.000 0.991 276 E CA 1.135 57.597 56.400 0.103 0.000 0.799 276 E CB -0.122 29.613 29.700 0.058 0.000 0.748 276 E HN 0.456 nan 8.360 nan 0.000 0.449 277 A N 0.628 123.524 122.820 0.127 0.000 1.917 277 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 277 A C 2.021 179.857 177.584 0.421 0.000 1.182 277 A CA 1.591 53.734 52.037 0.177 0.000 0.633 277 A CB -0.973 17.997 19.000 -0.050 0.000 0.819 277 A HN 0.530 nan 8.150 nan 0.000 0.448 278 F N 0.674 120.816 119.950 0.319 0.000 2.186 278 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 278 F C 2.230 178.112 175.800 0.136 0.000 1.090 278 F CA 1.878 60.078 58.000 0.334 0.000 1.307 278 F CB 0.074 39.234 39.000 0.267 0.000 1.019 278 F HN 0.130 nan 8.300 nan 0.000 0.489 279 V N -2.272 117.822 119.914 0.300 0.000 2.951 279 V HA 0.046 4.166 4.120 -0.000 0.000 0.255 279 V C 1.106 177.238 176.094 0.064 0.000 1.088 279 V CA 0.722 63.128 62.300 0.177 0.000 1.109 279 V CB -0.754 31.176 31.823 0.178 0.000 0.724 279 V HN 0.156 nan 8.190 nan 0.000 0.471 280 K N 0.404 120.847 120.400 0.070 0.000 2.580 280 K HA 0.574 4.894 4.320 -0.000 0.000 0.287 280 K C -0.092 176.519 176.600 0.018 0.000 1.005 280 K CA -0.238 56.075 56.287 0.044 0.000 1.200 280 K CB 0.812 33.348 32.500 0.060 0.000 1.568 280 K HN 0.147 nan 8.250 nan 0.000 0.685 281 S N 0.778 116.498 115.700 0.034 0.000 2.269 281 S HA 0.233 4.702 4.470 -0.000 0.000 0.194 281 S C -1.274 173.365 174.600 0.064 0.000 1.547 281 S CA -0.620 57.596 58.200 0.027 0.000 1.186 281 S CB 0.052 63.261 63.200 0.015 0.000 1.069 281 S HN 0.430 nan 8.310 nan 0.000 0.473 282 c N 2.954 121.627 118.600 0.122 0.000 2.787 282 c HA 0.338 4.908 4.570 -0.000 0.000 0.265 282 c C 1.643 175.862 174.090 0.216 0.000 1.190 282 c CA -1.256 55.159 56.329 0.144 0.000 1.616 282 c CB -1.170 41.420 42.510 0.133 0.000 1.732 282 c HN 0.675 nan 8.230 nan 0.000 0.433 283 N N 2.131 120.916 118.700 0.142 0.000 2.094 283 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 283 N C 2.120 177.724 175.510 0.157 0.000 1.023 283 N CA 2.352 55.489 53.050 0.146 0.000 0.857 283 N CB -0.318 38.216 38.487 0.078 0.000 1.013 283 N HN 0.801 nan 8.380 nan 0.000 0.426 284 T N -1.492 113.121 114.554 0.099 0.000 2.788 284 T HA -0.003 4.347 4.350 -0.000 0.000 0.268 284 T C 2.000 176.724 174.700 0.040 0.000 1.044 284 T CA 1.390 63.528 62.100 0.063 0.000 1.139 284 T CB -0.499 68.392 68.868 0.038 0.000 0.867 284 T HN 0.207 nan 8.240 nan 0.000 0.454 285 A N 0.761 123.593 122.820 0.020 0.000 1.933 285 A HA 0.127 4.446 4.320 -0.000 0.000 0.218 285 A C 1.982 179.437 177.584 -0.214 0.000 1.175 285 A CA 1.256 53.224 52.037 -0.115 0.000 0.628 285 A CB -1.010 17.879 19.000 -0.185 0.000 0.814 285 A HN 0.539 nan 8.150 nan 0.000 0.444 286 F N -0.883 119.082 119.950 0.025 0.000 2.416 286 F HA -0.002 4.525 4.527 -0.001 0.000 0.296 286 F C 2.299 178.119 175.800 0.033 0.000 1.099 286 F CA 0.775 58.794 58.000 0.031 0.000 1.427 286 F CB -0.247 38.768 39.000 0.025 0.000 1.079 286 F HN -0.002 nan 8.300 nan 0.000 0.536 287 V N 0.022 120.040 119.914 0.172 0.000 2.255 287 V HA -0.366 3.754 4.120 -0.000 0.000 0.247 287 V C 2.458 178.590 176.094 0.064 0.000 1.051 287 V CA 2.313 64.676 62.300 0.105 0.000 1.018 287 V CB -0.722 31.146 31.823 0.075 0.000 0.641 287 V HN 0.368 nan 8.190 nan 0.000 0.445 288 Q N -0.794 119.023 119.800 0.027 0.000 2.050 288 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 288 Q C 2.283 178.281 176.000 -0.005 0.000 0.980 288 Q CA 2.142 57.945 55.803 0.000 0.000 0.840 288 Q CB -0.196 28.526 28.738 -0.026 0.000 0.898 288 Q HN 0.553 nan 8.270 nan 0.000 0.424 289 L N 0.189 121.394 121.223 -0.030 0.000 2.017 289 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 289 L C 2.154 179.049 176.870 0.041 0.000 1.073 289 L CA 2.442 57.268 54.840 -0.024 0.000 0.745 289 L CB -1.014 40.987 42.059 -0.095 0.000 0.894 289 L HN 0.288 nan 8.230 nan 0.000 0.432 290 G N -0.385 108.469 108.800 0.090 0.000 2.418 290 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 290 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 290 G C 1.639 176.581 174.900 0.069 0.000 1.158 290 G CA 1.179 46.340 45.100 0.102 0.000 0.771 290 G HN 0.475 nan 8.290 nan 0.000 0.545 291 I N -0.091 120.512 120.570 0.055 0.000 2.315 291 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 291 I C 2.845 178.980 176.117 0.030 0.000 1.117 291 I CA 0.952 62.276 61.300 0.040 0.000 1.404 291 I CB -0.198 37.822 38.000 0.032 0.000 1.071 291 I HN 0.126 nan 8.210 nan 0.000 0.419 292 R N 0.535 121.048 120.500 0.023 0.000 2.073 292 R HA -0.151 4.188 4.340 -0.000 0.000 0.234 292 R C 2.291 178.602 176.300 0.020 0.000 1.134 292 R CA 2.111 58.220 56.100 0.015 0.000 0.952 292 R CB -0.239 30.063 30.300 0.004 0.000 0.850 292 R HN 0.255 nan 8.270 nan 0.000 0.433 293 T N -0.545 114.026 114.554 0.028 0.000 2.708 293 T HA 0.072 4.422 4.350 -0.000 0.000 0.266 293 T C 0.879 175.599 174.700 0.034 0.000 1.037 293 T CA 1.176 63.295 62.100 0.032 0.000 1.146 293 T CB -0.387 68.506 68.868 0.043 0.000 0.865 293 T HN 0.656 nan 8.240 nan 0.000 0.435 294 G N -0.270 108.554 108.800 0.040 0.000 2.629 294 G HA2 0.224 4.183 3.960 -0.000 0.000 0.686 294 G HA3 0.224 4.183 3.960 -0.000 0.000 0.686 294 G C 0.564 175.492 174.900 0.046 0.000 1.232 294 G CA -0.296 44.827 45.100 0.038 0.000 0.803 294 G HN 0.433 nan 8.290 nan 0.000 0.638 295 A N -0.176 122.670 122.820 0.043 0.000 1.968 295 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 295 A C 2.001 179.614 177.584 0.049 0.000 1.169 295 A CA 2.457 54.523 52.037 0.049 0.000 0.638 295 A CB -0.383 18.642 19.000 0.041 0.000 0.812 295 A HN 0.740 nan 8.150 nan 0.000 0.446 296 D N 0.428 120.851 120.400 0.040 0.000 2.092 296 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 296 D C 2.204 178.530 176.300 0.043 0.000 0.994 296 D CA 1.802 55.824 54.000 0.037 0.000 0.828 296 D CB -0.419 40.399 40.800 0.029 0.000 0.963 296 D HN 0.414 nan 8.370 nan 0.000 0.450 297 A N 0.080 122.925 122.820 0.043 0.000 1.969 297 A HA -0.078 4.241 4.320 -0.000 0.000 0.218 297 A C 2.106 179.724 177.584 0.058 0.000 1.169 297 A CA 0.772 52.836 52.037 0.045 0.000 0.635 297 A CB -0.557 18.467 19.000 0.040 0.000 0.810 297 A HN 0.218 nan 8.150 nan 0.000 0.445 298 L N -0.530 120.733 121.223 0.067 0.000 2.044 298 L HA -0.006 4.333 4.340 -0.000 0.000 0.205 298 L C 2.413 179.345 176.870 0.104 0.000 1.075 298 L CA 2.046 56.938 54.840 0.087 0.000 0.747 298 L CB -0.563 41.564 42.059 0.112 0.000 0.903 298 L HN 0.389 nan 8.230 nan 0.000 0.435 299 R N -1.183 119.373 120.500 0.093 0.000 2.073 299 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 299 R C 2.621 178.972 176.300 0.085 0.000 1.134 299 R CA 1.613 57.767 56.100 0.091 0.000 0.952 299 R CB -0.498 29.842 30.300 0.067 0.000 0.850 299 R HN 0.511 nan 8.270 nan 0.000 0.433 300 S N -0.244 115.498 115.700 0.069 0.000 2.359 300 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 300 S C 1.895 176.543 174.600 0.079 0.000 1.035 300 S CA 1.647 59.884 58.200 0.061 0.000 1.018 300 S CB -0.186 63.041 63.200 0.045 0.000 0.876 300 S HN 0.314 nan 8.310 nan 0.000 0.448 301 M N 1.836 121.492 119.600 0.093 0.000 2.175 301 M HA 0.191 4.671 4.480 -0.000 0.000 0.264 301 M C 2.050 178.473 176.300 0.205 0.000 1.063 301 M CA 1.582 56.967 55.300 0.142 0.000 1.119 301 M CB -1.123 31.545 32.600 0.113 0.000 1.377 301 M HN 0.376 nan 8.290 nan 0.000 0.415 302 A N 0.127 123.038 122.820 0.152 0.000 1.908 302 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 302 A C 2.289 179.983 177.584 0.184 0.000 1.181 302 A CA 2.027 54.175 52.037 0.187 0.000 0.627 302 A CB -0.664 18.473 19.000 0.228 0.000 0.818 302 A HN 0.595 nan 8.150 nan 0.000 0.445 303 R N -0.708 119.871 120.500 0.132 0.000 2.075 303 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 303 R C 2.445 178.792 176.300 0.078 0.000 1.126 303 R CA 1.096 57.253 56.100 0.095 0.000 0.963 303 R CB -0.462 29.877 30.300 0.064 0.000 0.858 303 R HN 0.507 nan 8.270 nan 0.000 0.435 304 A N 0.375 123.236 122.820 0.068 0.000 2.019 304 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 304 A C 1.420 178.941 177.584 -0.106 0.000 1.164 304 A CA 1.099 53.120 52.037 -0.027 0.000 0.644 304 A CB -0.387 18.578 19.000 -0.058 0.000 0.805 304 A HN 0.241 nan 8.150 nan 0.000 0.449 305 F N -0.648 119.298 119.950 -0.006 0.000 2.664 305 F HA 0.358 4.885 4.527 -0.000 0.000 0.301 305 F C 1.766 177.574 175.800 0.013 0.000 1.126 305 F CA 0.707 58.702 58.000 -0.008 0.000 1.373 305 F CB 0.222 39.204 39.000 -0.030 0.000 1.042 305 F HN 0.366 nan 8.300 nan 0.000 0.535 306 G N 0.086 108.965 108.800 0.131 0.000 2.175 306 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 306 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 306 G C 0.173 175.136 174.900 0.105 0.000 0.982 306 G CA -0.359 44.800 45.100 0.098 0.000 0.641 306 G HN 0.144 nan 8.290 nan 0.000 0.527 307 L N 1.170 122.473 121.223 0.134 0.000 2.439 307 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 307 L C 1.233 178.156 176.870 0.088 0.000 1.179 307 L CA 1.281 56.192 54.840 0.118 0.000 0.828 307 L CB 0.575 42.728 42.059 0.157 0.000 1.106 307 L HN 0.290 nan 8.230 nan 0.000 0.467 308 D N -0.028 120.413 120.400 0.068 0.000 3.077 308 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 308 D C -0.008 176.318 176.300 0.044 0.000 1.125 308 D CA 1.137 55.168 54.000 0.051 0.000 0.970 308 D CB -0.793 40.039 40.800 0.052 0.000 1.110 308 D HN 0.467 nan 8.370 nan 0.000 0.419 309 S N 0.201 115.929 115.700 0.046 0.000 2.473 309 S HA 0.529 4.999 4.470 -0.000 0.000 0.307 309 S C -2.605 172.017 174.600 0.037 0.000 1.094 309 S CA -1.342 56.881 58.200 0.038 0.000 1.070 309 S CB 1.895 65.117 63.200 0.036 0.000 1.019 309 S HN -0.253 nan 8.310 nan 0.000 0.480 310 P HA 0.204 nan 4.420 nan 0.000 0.263 310 P C -2.490 174.830 177.300 0.034 0.000 1.195 310 P CA -0.713 62.406 63.100 0.031 0.000 0.762 310 P CB -0.318 31.397 31.700 0.025 0.000 0.799 311 P HA 0.156 nan 4.420 nan 0.000 0.271 311 P C 0.050 177.374 177.300 0.040 0.000 1.218 311 P CA -0.127 62.999 63.100 0.044 0.000 0.780 311 P CB 0.561 32.292 31.700 0.052 0.000 0.901 312 R N 2.635 123.159 120.500 0.040 0.000 2.641 312 R HA 0.297 4.637 4.340 -0.000 0.000 0.269 312 R C -2.087 174.240 176.300 0.045 0.000 1.074 312 R CA -1.502 54.620 56.100 0.037 0.000 1.133 312 R CB -1.013 29.308 30.300 0.034 0.000 1.029 312 R HN 0.406 nan 8.270 nan 0.000 0.488 313 P HA 0.148 nan 4.420 nan 0.000 0.277 313 P C 0.452 177.789 177.300 0.062 0.000 1.240 313 P CA -0.224 62.904 63.100 0.047 0.000 0.798 313 P CB 0.578 32.300 31.700 0.038 0.000 0.979 314 T N -3.424 111.172 114.554 0.070 0.000 3.022 314 T HA 0.179 4.529 4.350 -0.000 0.000 0.250 314 T C -1.313 173.449 174.700 0.103 0.000 1.060 314 T CA -0.002 62.154 62.100 0.094 0.000 1.013 314 T CB -1.090 67.829 68.868 0.086 0.000 0.982 314 T HN 0.276 nan 8.240 nan 0.000 0.508 315 P HA 0.329 nan 4.420 nan 0.000 0.261 315 P C 0.289 177.619 177.300 0.049 0.000 1.268 315 P CA -0.235 62.899 63.100 0.057 0.000 0.833 315 P CB -0.021 31.707 31.700 0.048 0.000 1.231 316 L N 0.451 121.706 121.223 0.053 0.000 2.426 316 L HA 0.128 4.468 4.340 -0.000 0.000 0.271 316 L C 1.143 178.042 176.870 0.048 0.000 1.169 316 L CA -0.213 54.656 54.840 0.049 0.000 0.836 316 L CB 0.025 42.116 42.059 0.053 0.000 1.112 316 L HN -0.026 nan 8.230 nan 0.000 0.465 317 Q N 1.842 121.668 119.800 0.042 0.000 2.311 317 Q HA 0.200 4.540 4.340 -0.000 0.000 0.272 317 Q C -0.847 175.180 176.000 0.046 0.000 1.012 317 Q CA -0.026 55.802 55.803 0.041 0.000 0.891 317 Q CB 1.560 30.319 28.738 0.034 0.000 1.201 317 Q HN 0.363 nan 8.270 nan 0.000 0.391 318 V N 2.051 121.993 119.914 0.047 0.000 2.495 318 V HA 0.426 4.546 4.120 -0.000 0.000 0.298 318 V C 0.008 176.129 176.094 0.046 0.000 1.031 318 V CA -0.873 61.459 62.300 0.053 0.000 0.871 318 V CB 1.522 33.382 31.823 0.061 0.000 0.988 318 V HN 0.890 nan 8.190 nan 0.000 0.432 319 A N 3.328 126.173 122.820 0.043 0.000 2.445 319 A HA 0.312 4.631 4.320 -0.000 0.000 0.242 319 A C 0.333 177.940 177.584 0.038 0.000 1.075 319 A CA -0.068 51.987 52.037 0.031 0.000 0.777 319 A CB 0.112 19.121 19.000 0.015 0.000 1.013 319 A HN 0.914 nan 8.150 nan 0.000 0.493 320 E N 1.626 121.844 120.200 0.031 0.000 2.316 320 E HA 0.276 4.626 4.350 -0.000 0.000 0.275 320 E C -0.434 176.187 176.600 0.036 0.000 1.029 320 E CA -0.154 56.267 56.400 0.036 0.000 0.871 320 E CB 0.457 30.174 29.700 0.029 0.000 1.022 320 E HN 0.600 nan 8.360 nan 0.000 0.418 321 S N 2.579 118.309 115.700 0.050 0.000 2.586 321 S HA 0.335 4.804 4.470 -0.000 0.000 0.274 321 S C -0.174 174.452 174.600 0.043 0.000 1.281 321 S CA -0.501 57.729 58.200 0.051 0.000 1.035 321 S CB 1.727 64.972 63.200 0.075 0.000 0.962 321 S HN 0.584 nan 8.310 nan 0.000 0.512 322 T N 0.303 114.870 114.554 0.022 0.000 2.900 322 T HA 0.398 4.748 4.350 -0.000 0.000 0.303 322 T C 0.304 174.990 174.700 -0.022 0.000 1.142 322 T CA -0.536 61.572 62.100 0.013 0.000 1.007 322 T CB 1.541 70.411 68.868 0.003 0.000 1.156 322 T HN 0.271 nan 8.240 nan 0.000 0.490 323 V N 2.563 122.476 119.914 -0.001 0.000 3.354 323 V HA 0.519 4.639 4.120 -0.000 0.000 0.258 323 V C 1.181 177.245 176.094 -0.050 0.000 1.159 323 V CA 1.638 63.916 62.300 -0.035 0.000 1.125 323 V CB -0.766 31.103 31.823 0.077 0.000 0.774 323 V HN 1.504 nan 8.190 nan 0.000 0.464 324 G N 0.405 109.192 108.800 -0.022 0.000 2.712 324 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.683 324 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.683 324 G C -1.494 173.406 174.900 -0.001 0.000 1.320 324 G CA -0.124 44.965 45.100 -0.019 0.000 0.847 324 G HN 0.196 nan 8.290 nan 0.000 0.553 325 P HA 0.068 nan 4.420 nan 0.000 0.219 325 P C 1.186 178.493 177.300 0.012 0.000 1.150 325 P CA 1.436 64.540 63.100 0.008 0.000 0.814 325 P CB -0.048 31.655 31.700 0.005 0.000 0.787 326 I N -0.429 120.146 120.570 0.009 0.000 7.141 326 I HA -0.149 4.020 4.170 -0.000 0.000 0.126 326 I C -1.213 174.913 176.117 0.014 0.000 1.833 326 I CA -0.397 60.912 61.300 0.014 0.000 2.047 326 I CB -1.527 36.488 38.000 0.026 0.000 3.597 326 I HN 0.126 nan 8.210 nan 0.000 0.172 327 P HA -0.074 nan 4.420 nan 0.000 0.221 327 P C 0.295 177.601 177.300 0.011 0.000 1.150 327 P CA 1.638 64.744 63.100 0.009 0.000 0.800 327 P CB 0.264 31.968 31.700 0.006 0.000 0.787 328 D N -2.081 118.327 120.400 0.012 0.000 2.779 328 D HA -0.006 4.634 4.640 -0.000 0.000 0.331 328 D C 0.801 177.111 176.300 0.017 0.000 1.331 328 D CA 0.028 54.036 54.000 0.014 0.000 0.866 328 D CB 0.392 41.198 40.800 0.011 0.000 1.409 328 D HN -0.117 nan 8.370 nan 0.000 0.486 329 S N -0.045 115.665 115.700 0.017 0.000 2.368 329 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 329 S C 2.171 176.784 174.600 0.022 0.000 1.030 329 S CA 1.645 59.858 58.200 0.021 0.000 0.999 329 S CB -0.869 62.342 63.200 0.018 0.000 0.844 329 S HN 0.718 nan 8.310 nan 0.000 0.459 330 A N 2.252 125.083 122.820 0.017 0.000 1.902 330 A HA 0.289 4.609 4.320 -0.000 0.000 0.217 330 A C 2.562 180.156 177.584 0.016 0.000 1.181 330 A CA 1.807 53.854 52.037 0.016 0.000 0.623 330 A CB -1.504 17.502 19.000 0.011 0.000 0.818 330 A HN 0.874 nan 8.150 nan 0.000 0.443 331 A N -0.371 122.457 122.820 0.013 0.000 1.902 331 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 331 A C 2.131 179.726 177.584 0.019 0.000 1.181 331 A CA 1.755 53.798 52.037 0.010 0.000 0.623 331 A CB -0.670 18.334 19.000 0.007 0.000 0.818 331 A HN 0.781 nan 8.150 nan 0.000 0.443 332 L N 0.284 121.524 121.223 0.028 0.000 2.042 332 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 332 L C 2.331 179.234 176.870 0.055 0.000 1.076 332 L CA 2.453 57.319 54.840 0.043 0.000 0.749 332 L CB -1.116 40.969 42.059 0.044 0.000 0.893 332 L HN 0.289 nan 8.230 nan 0.000 0.432 333 G N -0.752 108.077 108.800 0.048 0.000 2.418 333 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.217 333 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.217 333 G C 1.538 176.472 174.900 0.057 0.000 1.158 333 G CA 1.085 46.219 45.100 0.057 0.000 0.771 333 G HN 0.440 nan 8.290 nan 0.000 0.545 334 M N 0.431 120.052 119.600 0.035 0.000 2.132 334 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 334 M C 2.797 179.102 176.300 0.009 0.000 1.065 334 M CA 1.684 56.996 55.300 0.020 0.000 1.122 334 M CB -0.583 32.019 32.600 0.002 0.000 1.365 334 M HN 0.127 nan 8.290 nan 0.000 0.411 335 T N 0.241 114.800 114.554 0.007 0.000 2.759 335 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 335 T C 1.905 176.655 174.700 0.083 0.000 1.042 335 T CA 1.761 63.850 62.100 -0.017 0.000 1.140 335 T CB -0.293 68.582 68.868 0.011 0.000 0.864 335 T HN 0.360 nan 8.240 nan 0.000 0.455 336 S N 1.579 117.365 115.700 0.144 0.000 2.419 336 S HA -0.018 4.452 4.470 -0.000 0.000 0.233 336 S C 1.702 176.426 174.600 0.208 0.000 1.016 336 S CA 0.902 59.231 58.200 0.216 0.000 0.974 336 S CB -0.473 62.835 63.200 0.181 0.000 0.786 336 S HN 0.776 nan 8.310 nan 0.000 0.492 337 I N -2.367 118.277 120.570 0.123 0.000 3.889 337 I HA 0.559 4.729 4.170 -0.000 0.000 0.332 337 I C 0.911 177.040 176.117 0.019 0.000 1.493 337 I CA -0.118 61.216 61.300 0.058 0.000 1.158 337 I CB -0.323 37.705 38.000 0.046 0.000 1.117 337 I HN 0.182 nan 8.210 nan 0.000 0.411 338 G N 0.932 109.725 108.800 -0.011 0.000 2.176 338 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.252 338 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.252 338 G C 0.153 174.953 174.900 -0.167 0.000 1.024 338 G CA 0.366 45.341 45.100 -0.208 0.000 0.755 338 G HN 0.517 nan 8.290 nan 0.000 0.507 339 Q N -1.367 118.366 119.800 -0.113 0.000 3.138 339 Q HA 0.700 5.040 4.340 -0.000 0.000 0.205 339 Q C 1.142 177.094 176.000 -0.079 0.000 1.131 339 Q CA 0.067 55.833 55.803 -0.063 0.000 0.558 339 Q CB 0.051 28.776 28.738 -0.020 0.000 4.484 339 Q HN 0.238 nan 8.270 nan 0.000 0.324 340 K N 0.146 120.520 120.400 -0.044 0.000 1.692 340 K HA -0.220 4.099 4.320 -0.000 0.000 0.132 340 K C 0.155 176.727 176.600 -0.046 0.000 1.028 340 K CA 2.324 58.587 56.287 -0.040 0.000 0.304 340 K CB -1.521 30.955 32.500 -0.040 0.000 0.686 340 K HN 0.692 nan 8.250 nan 0.000 0.815 341 D N 0.152 120.516 120.400 -0.061 0.000 2.395 341 D HA 0.152 4.792 4.640 -0.000 0.000 0.213 341 D C -0.444 175.800 176.300 -0.092 0.000 1.110 341 D CA 0.194 54.160 54.000 -0.056 0.000 0.835 341 D CB 0.245 41.022 40.800 -0.038 0.000 0.965 341 D HN 0.157 nan 8.370 nan 0.000 0.505 342 V N 1.544 121.357 119.914 -0.169 0.000 2.540 342 V HA 0.376 4.496 4.120 -0.000 0.000 0.297 342 V C 0.507 176.502 176.094 -0.166 0.000 1.024 342 V CA -0.142 61.990 62.300 -0.280 0.000 1.105 342 V CB 0.757 32.205 31.823 -0.626 0.000 0.938 342 V HN 0.198 nan 8.190 nan 0.000 0.482 343 A N 6.200 128.955 122.820 -0.109 0.000 2.442 343 A HA 0.803 5.123 4.320 -0.000 0.000 0.284 343 A C -1.318 176.279 177.584 0.022 0.000 1.058 343 A CA -0.416 51.613 52.037 -0.012 0.000 0.738 343 A CB 1.033 20.029 19.000 -0.007 0.000 1.242 343 A HN 0.620 nan 8.150 nan 0.000 0.421 344 L N 1.834 123.115 121.223 0.097 0.000 2.362 344 L HA 0.674 5.014 4.340 -0.000 0.000 0.271 344 L C 0.943 177.972 176.870 0.264 0.000 1.002 344 L CA -0.064 54.853 54.840 0.129 0.000 0.818 344 L CB 2.314 44.402 42.059 0.049 0.000 1.298 344 L HN 0.841 nan 8.230 nan 0.000 0.420 345 T N -0.374 114.309 114.554 0.214 0.000 2.898 345 T HA 0.250 4.600 4.350 -0.000 0.000 0.301 345 T C -1.980 172.953 174.700 0.388 0.000 1.049 345 T CA -1.353 60.915 62.100 0.280 0.000 1.095 345 T CB 0.831 69.802 68.868 0.171 0.000 0.976 345 T HN 0.407 nan 8.240 nan 0.000 0.539 346 P HA -0.121 nan 4.420 nan 0.000 0.217 346 P C 1.695 179.159 177.300 0.274 0.000 1.151 346 P CA 0.409 63.768 63.100 0.430 0.000 0.849 346 P CB -0.076 31.759 31.700 0.226 0.000 0.787 347 L N -0.178 121.162 121.223 0.196 0.000 2.012 347 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 347 L C 2.199 179.148 176.870 0.131 0.000 1.073 347 L CA 2.343 57.267 54.840 0.141 0.000 0.748 347 L CB -1.583 40.544 42.059 0.115 0.000 0.891 347 L HN -0.093 nan 8.230 nan 0.000 0.431 348 A N -0.857 122.044 122.820 0.135 0.000 1.930 348 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 348 A C 2.180 179.816 177.584 0.085 0.000 1.175 348 A CA 1.626 53.729 52.037 0.111 0.000 0.627 348 A CB -0.812 18.253 19.000 0.109 0.000 0.815 348 A HN 0.585 nan 8.150 nan 0.000 0.443 349 N N 0.294 119.035 118.700 0.069 0.000 2.244 349 N HA -0.041 4.698 4.740 -0.000 0.000 0.183 349 N C 1.739 177.273 175.510 0.040 0.000 1.016 349 N CA 1.345 54.380 53.050 -0.024 0.000 0.866 349 N CB -0.340 38.024 38.487 -0.205 0.000 0.980 349 N HN 0.398 nan 8.380 nan 0.000 0.430 350 A N 0.703 123.585 122.820 0.103 0.000 1.930 350 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 350 A C 2.037 179.673 177.584 0.087 0.000 1.175 350 A CA 1.203 53.300 52.037 0.101 0.000 0.627 350 A CB -0.423 18.643 19.000 0.110 0.000 0.815 350 A HN 0.381 nan 8.150 nan 0.000 0.443 351 E N -0.351 119.903 120.200 0.091 0.000 2.110 351 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 351 E C 1.807 178.486 176.600 0.133 0.000 0.988 351 E CA 1.076 57.534 56.400 0.097 0.000 0.804 351 E CB -0.269 29.493 29.700 0.103 0.000 0.745 351 E HN 0.703 nan 8.360 nan 0.000 0.458 352 I N 1.096 121.748 120.570 0.138 0.000 2.142 352 I HA -0.289 3.880 4.170 -0.000 0.000 0.240 352 I C 2.554 178.758 176.117 0.145 0.000 1.078 352 I CA 1.090 62.494 61.300 0.173 0.000 1.343 352 I CB -0.285 37.668 38.000 -0.078 0.000 1.046 352 I HN 0.083 nan 8.210 nan 0.000 0.405 353 A N 0.610 123.485 122.820 0.091 0.000 1.908 353 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 353 A C 2.509 180.110 177.584 0.030 0.000 1.181 353 A CA 1.986 54.111 52.037 0.147 0.000 0.627 353 A CB -0.967 18.148 19.000 0.192 0.000 0.818 353 A HN 0.452 nan 8.150 nan 0.000 0.445 354 A N -1.184 121.649 122.820 0.022 0.000 1.972 354 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 354 A C 2.267 179.791 177.584 -0.101 0.000 1.169 354 A CA 2.243 54.249 52.037 -0.053 0.000 0.635 354 A CB -1.134 17.870 19.000 0.006 0.000 0.810 354 A HN 0.446 nan 8.150 nan 0.000 0.446 355 T N 0.157 114.700 114.554 -0.018 0.000 2.777 355 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 355 T C 1.758 176.409 174.700 -0.082 0.000 1.040 355 T CA 1.501 63.578 62.100 -0.037 0.000 1.141 355 T CB -0.347 68.526 68.868 0.010 0.000 0.868 355 T HN 0.434 nan 8.240 nan 0.000 0.444 356 I N 1.285 121.828 120.570 -0.046 0.000 2.315 356 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 356 I C 2.809 178.657 176.117 -0.447 0.000 1.117 356 I CA 0.841 62.072 61.300 -0.115 0.000 1.404 356 I CB -0.369 37.663 38.000 0.053 0.000 1.071 356 I HN 0.176 nan 8.210 nan 0.000 0.419 357 A N 0.559 122.868 122.820 -0.852 0.000 1.902 357 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 357 A C 1.847 179.174 177.584 -0.428 0.000 1.181 357 A CA 1.867 53.251 52.037 -1.090 0.000 0.623 357 A CB -0.614 17.771 19.000 -1.025 0.000 0.818 357 A HN 0.425 nan 8.150 nan 0.000 0.443 358 N N -0.368 118.169 118.700 -0.273 0.000 2.410 358 N HA 0.254 4.993 4.740 -0.000 0.000 0.231 358 N C 0.827 176.265 175.510 -0.121 0.000 1.172 358 N CA 0.827 53.787 53.050 -0.150 0.000 0.849 358 N CB -0.488 37.935 38.487 -0.107 0.000 1.116 358 N HN 0.568 nan 8.380 nan 0.000 0.485 359 G N -0.917 107.804 108.800 -0.132 0.000 2.168 359 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 359 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 359 G C 0.868 175.718 174.900 -0.082 0.000 0.997 359 G CA 0.276 45.324 45.100 -0.088 0.000 0.708 359 G HN 1.124 nan 8.290 nan 0.000 0.520 360 G N -1.634 107.104 108.800 -0.103 0.000 2.211 360 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.201 360 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.201 360 G C 0.220 175.021 174.900 -0.165 0.000 0.997 360 G CA 0.096 45.120 45.100 -0.126 0.000 0.652 360 G HN 1.290 nan 8.290 nan 0.000 0.500 361 I N 2.332 122.825 120.570 -0.129 0.000 2.359 361 I HA 0.435 4.605 4.170 -0.000 0.000 0.294 361 I C 0.069 176.121 176.117 -0.108 0.000 0.987 361 I CA -0.703 60.526 61.300 -0.118 0.000 1.225 361 I CB 1.859 39.810 38.000 -0.080 0.000 1.366 361 I HN -0.032 nan 8.210 nan 0.000 0.466 362 T N 6.791 121.278 114.554 -0.112 0.000 2.728 362 T HA 0.406 4.755 4.350 -0.000 0.000 0.296 362 T C 0.176 174.857 174.700 -0.032 0.000 0.940 362 T CA -0.627 61.432 62.100 -0.069 0.000 1.013 362 T CB 0.451 69.273 68.868 -0.076 0.000 0.912 362 T HN 0.285 nan 8.240 nan 0.000 0.484 363 M N 2.527 122.124 119.600 -0.005 0.000 2.274 363 M HA 0.352 4.832 4.480 -0.000 0.000 0.344 363 M C 0.576 176.907 176.300 0.052 0.000 1.161 363 M CA -0.645 54.669 55.300 0.024 0.000 1.126 363 M CB 0.556 33.183 32.600 0.045 0.000 1.522 363 M HN 0.521 nan 8.290 nan 0.000 0.461 364 R N 3.026 123.564 120.500 0.065 0.000 2.442 364 R HA 0.273 4.613 4.340 -0.000 0.000 0.291 364 R C -2.373 174.027 176.300 0.167 0.000 1.069 364 R CA -1.173 54.979 56.100 0.088 0.000 1.022 364 R CB 0.330 30.667 30.300 0.061 0.000 0.976 364 R HN 0.287 nan 8.270 nan 0.000 0.443 365 P HA 0.120 nan 4.420 nan 0.000 0.280 365 P C -1.673 175.759 177.300 0.221 0.000 1.244 365 P CA 0.003 63.189 63.100 0.144 0.000 0.784 365 P CB 0.431 32.180 31.700 0.082 0.000 0.913 366 Y N 0.660 120.978 120.300 0.030 0.000 2.553 366 Y HA 0.624 5.174 4.550 -0.000 0.000 0.347 366 Y C -0.175 175.745 175.900 0.033 0.000 1.019 366 Y CA -1.207 56.910 58.100 0.029 0.000 1.032 366 Y CB 0.975 39.447 38.460 0.021 0.000 1.284 366 Y HN 0.118 nan 8.280 nan 0.000 0.466 367 L N 1.921 123.186 121.223 0.069 0.000 2.609 367 L HA 0.463 4.803 4.340 -0.000 0.000 0.230 367 L C -0.747 176.148 176.870 0.042 0.000 1.087 367 L CA 0.199 55.039 54.840 -0.001 0.000 0.874 367 L CB 0.747 42.830 42.059 0.039 0.000 1.114 367 L HN 0.571 nan 8.230 nan 0.000 0.488 368 V N 0.084 120.095 119.914 0.162 0.000 2.448 368 V HA 0.577 4.696 4.120 -0.000 0.000 0.295 368 V C 1.073 177.308 176.094 0.235 0.000 1.025 368 V CA 0.005 62.394 62.300 0.149 0.000 0.859 368 V CB 1.036 32.923 31.823 0.108 0.000 0.988 368 V HN 0.211 nan 8.190 nan 0.000 0.431 369 G N 2.812 111.705 108.800 0.155 0.000 2.508 369 G HA2 0.089 4.049 3.960 -0.000 0.000 0.212 369 G HA3 0.089 4.049 3.960 -0.000 0.000 0.212 369 G C 0.679 175.636 174.900 0.094 0.000 1.206 369 G CA 0.905 46.102 45.100 0.162 0.000 0.822 369 G HN 0.651 nan 8.290 nan 0.000 0.550 387 Q N 1.556 121.342 119.800 -0.024 0.000 1.917 387 Q HA -0.057 4.282 4.340 -0.000 0.000 0.205 387 Q C 0.447 176.425 176.000 -0.036 0.000 0.988 387 Q CA 1.557 57.345 55.803 -0.024 0.000 0.851 387 Q CB 0.235 28.963 28.738 -0.016 0.000 0.916 387 Q HN 0.582 nan 8.270 nan 0.000 0.424 388 R N -0.614 119.854 120.500 -0.053 0.000 2.734 388 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 388 R C -1.086 175.153 176.300 -0.102 0.000 1.021 388 R CA -0.926 55.133 56.100 -0.068 0.000 0.893 388 R CB 1.416 31.678 30.300 -0.063 0.000 1.244 388 R HN -0.063 nan 8.270 nan 0.000 0.464 389 R N 0.353 120.790 120.500 -0.106 0.000 2.390 389 R HA 0.425 4.764 4.340 -0.000 0.000 0.291 389 R C -0.026 176.155 176.300 -0.199 0.000 1.070 389 R CA 0.519 56.535 56.100 -0.140 0.000 1.014 389 R CB 1.407 31.645 30.300 -0.103 0.000 1.007 389 R HN 0.833 nan 8.270 nan 0.000 0.466 390 A N 4.609 127.237 122.820 -0.320 0.000 1.963 390 A HA 0.172 4.492 4.320 -0.000 0.000 0.207 390 A C 0.228 177.614 177.584 -0.329 0.000 1.243 390 A CA 0.787 52.529 52.037 -0.493 0.000 0.728 390 A CB 0.250 18.543 19.000 -1.179 0.000 0.895 390 A HN 0.524 nan 8.150 nan 0.000 0.467 391 V N -2.004 117.761 119.914 -0.248 0.000 3.130 391 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 391 V C 0.021 176.073 176.094 -0.071 0.000 1.158 391 V CA -0.497 61.746 62.300 -0.095 0.000 1.029 391 V CB 1.196 33.020 31.823 0.002 0.000 1.057 391 V HN 0.610 nan 8.190 nan 0.000 0.436 392 S N 1.065 116.742 115.700 -0.037 0.000 2.584 392 S HA 0.353 4.823 4.470 -0.000 0.000 0.270 392 S C -1.635 172.948 174.600 -0.028 0.000 1.346 392 S CA -0.198 57.983 58.200 -0.031 0.000 1.018 392 S CB 0.661 63.849 63.200 -0.019 0.000 0.899 392 S HN 0.724 nan 8.310 nan 0.000 0.542 393 P HA -0.125 nan 4.420 nan 0.000 0.216 393 P C 1.436 178.727 177.300 -0.014 0.000 1.153 393 P CA 1.301 64.387 63.100 -0.023 0.000 0.858 393 P CB -0.049 31.638 31.700 -0.022 0.000 0.789 394 Q N -0.763 119.030 119.800 -0.012 0.000 2.045 394 Q HA -0.142 4.197 4.340 -0.000 0.000 0.206 394 Q C 2.143 178.139 176.000 -0.007 0.000 0.991 394 Q CA 1.652 57.450 55.803 -0.009 0.000 0.851 394 Q CB -1.509 27.224 28.738 -0.009 0.000 0.911 394 Q HN 0.115 nan 8.270 nan 0.000 0.418 395 V N 0.200 120.112 119.914 -0.004 0.000 2.407 395 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 395 V C 2.099 178.200 176.094 0.012 0.000 1.041 395 V CA 1.420 63.723 62.300 0.004 0.000 1.040 395 V CB -1.036 30.797 31.823 0.016 0.000 0.671 395 V HN 0.436 nan 8.190 nan 0.000 0.455 396 A N 0.294 123.122 122.820 0.014 0.000 1.908 396 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 396 A C 2.422 180.019 177.584 0.022 0.000 1.181 396 A CA 2.307 54.356 52.037 0.020 0.000 0.627 396 A CB -0.803 18.190 19.000 -0.011 0.000 0.818 396 A HN 0.568 nan 8.150 nan 0.000 0.445 397 A N -0.379 122.447 122.820 0.009 0.000 1.877 397 A HA -0.168 4.151 4.320 -0.000 0.000 0.216 397 A C 2.113 179.699 177.584 0.003 0.000 1.186 397 A CA 1.910 53.956 52.037 0.014 0.000 0.620 397 A CB -0.454 18.549 19.000 0.005 0.000 0.822 397 A HN 0.544 nan 8.150 nan 0.000 0.443 398 K N -0.497 119.894 120.400 -0.015 0.000 2.063 398 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 398 K C 1.846 178.393 176.600 -0.087 0.000 1.048 398 K CA 1.468 57.727 56.287 -0.046 0.000 0.928 398 K CB -0.374 32.099 32.500 -0.046 0.000 0.713 398 K HN 0.457 nan 8.250 nan 0.000 0.442 399 L N 0.418 121.603 121.223 -0.063 0.000 2.093 399 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 399 L C 2.351 179.200 176.870 -0.036 0.000 1.085 399 L CA 1.253 56.037 54.840 -0.094 0.000 0.755 399 L CB -0.596 41.462 42.059 -0.002 0.000 0.904 399 L HN 0.237 nan 8.230 nan 0.000 0.435 400 T N -0.806 113.793 114.554 0.074 0.000 2.684 400 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 400 T C 1.718 176.433 174.700 0.025 0.000 1.036 400 T CA 1.470 63.665 62.100 0.159 0.000 1.148 400 T CB -0.192 68.813 68.868 0.229 0.000 0.863 400 T HN 0.386 nan 8.240 nan 0.000 0.436 401 E N 0.716 120.906 120.200 -0.015 0.000 2.058 401 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 401 E C 2.289 178.839 176.600 -0.085 0.000 0.997 401 E CA 1.015 57.390 56.400 -0.042 0.000 0.801 401 E CB -0.356 29.317 29.700 -0.044 0.000 0.746 401 E HN 0.422 nan 8.360 nan 0.000 0.450 402 L N 0.084 121.188 121.223 -0.197 0.000 2.042 402 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 402 L C 2.611 179.412 176.870 -0.115 0.000 1.076 402 L CA 1.188 55.808 54.840 -0.366 0.000 0.749 402 L CB -0.330 41.087 42.059 -1.069 0.000 0.893 402 L HN 0.224 nan 8.230 nan 0.000 0.432 403 M N -1.311 118.257 119.600 -0.053 0.000 2.319 403 M HA -0.131 4.349 4.480 -0.000 0.000 0.265 403 M C 2.209 178.501 176.300 -0.012 0.000 1.068 403 M CA 0.921 56.272 55.300 0.084 0.000 1.118 403 M CB -0.080 32.525 32.600 0.009 0.000 1.395 403 M HN 0.060 nan 8.290 nan 0.000 0.435 404 V N 0.051 119.937 119.914 -0.046 0.000 2.307 404 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 404 V C 2.551 178.649 176.094 0.005 0.000 1.045 404 V CA 2.204 64.478 62.300 -0.044 0.000 1.024 404 V CB -1.453 30.348 31.823 -0.036 0.000 0.651 404 V HN 0.595 nan 8.190 nan 0.000 0.449 405 G N -0.376 108.441 108.800 0.028 0.000 2.442 405 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 405 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 405 G C 1.743 176.700 174.900 0.095 0.000 1.141 405 G CA 1.106 46.241 45.100 0.059 0.000 0.763 405 G HN 0.610 nan 8.290 nan 0.000 0.554 406 A N 0.743 123.652 122.820 0.148 0.000 1.930 406 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 406 A C 2.160 179.791 177.584 0.078 0.000 1.175 406 A CA 2.116 54.236 52.037 0.140 0.000 0.627 406 A CB -0.359 18.760 19.000 0.197 0.000 0.815 406 A HN 0.429 nan 8.150 nan 0.000 0.443 407 E N 0.222 120.456 120.200 0.056 0.000 2.106 407 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 407 E C 1.979 178.608 176.600 0.048 0.000 0.984 407 E CA 1.745 58.179 56.400 0.056 0.000 0.806 407 E CB -0.198 29.514 29.700 0.020 0.000 0.750 407 E HN 0.564 nan 8.360 nan 0.000 0.458 408 K N -0.467 119.955 120.400 0.037 0.000 2.103 408 K HA -0.029 4.290 4.320 -0.000 0.000 0.204 408 K C 1.898 178.517 176.600 0.032 0.000 1.052 408 K CA 1.028 57.333 56.287 0.029 0.000 0.945 408 K CB 0.069 32.584 32.500 0.025 0.000 0.722 408 K HN 0.075 nan 8.250 nan 0.000 0.443 409 V N 1.444 121.382 119.914 0.041 0.000 2.667 409 V HA -0.058 4.061 4.120 -0.000 0.000 0.252 409 V C 1.157 177.270 176.094 0.033 0.000 1.065 409 V CA 0.903 63.226 62.300 0.039 0.000 1.083 409 V CB -0.262 31.591 31.823 0.049 0.000 0.692 409 V HN 0.351 nan 8.190 nan 0.000 0.468 410 A N -0.013 122.829 122.820 0.036 0.000 2.346 410 A HA 0.263 4.583 4.320 -0.000 0.000 0.255 410 A C 0.413 178.007 177.584 0.016 0.000 1.113 410 A CA -0.012 52.043 52.037 0.029 0.000 0.798 410 A CB -0.008 19.017 19.000 0.042 0.000 1.073 410 A HN 0.433 nan 8.150 nan 0.000 0.502 411 Q N 0.363 120.166 119.800 0.005 0.000 2.297 411 Q HA 0.270 4.609 4.340 -0.000 0.000 0.267 411 Q C -0.236 175.755 176.000 -0.015 0.000 1.006 411 Q CA 0.297 56.097 55.803 -0.005 0.000 0.896 411 Q CB 0.509 29.241 28.738 -0.009 0.000 1.186 411 Q HN 0.625 nan 8.270 nan 0.000 0.392 420 Q N 3.949 123.756 119.800 0.012 0.000 2.293 420 Q HA 0.592 4.931 4.340 -0.000 0.000 0.263 420 Q C -0.855 175.133 176.000 -0.020 0.000 1.002 420 Q CA -0.008 55.794 55.803 -0.001 0.000 0.910 420 Q CB 0.931 29.670 28.738 0.002 0.000 1.185 420 Q HN 0.682 nan 8.270 nan 0.000 0.401 421 I N 2.753 123.300 120.570 -0.039 0.000 2.412 421 I HA 0.455 4.625 4.170 -0.000 0.000 0.296 421 I C -0.279 175.724 176.117 -0.191 0.000 0.987 421 I CA -0.778 60.467 61.300 -0.091 0.000 1.180 421 I CB 1.792 39.786 38.000 -0.010 0.000 1.340 421 I HN 0.589 nan 8.210 nan 0.000 0.455 422 A N 5.017 127.571 122.820 -0.445 0.000 2.290 422 A HA 0.780 5.100 4.320 -0.000 0.000 0.310 422 A C -0.140 177.106 177.584 -0.563 0.000 1.202 422 A CA -0.260 51.432 52.037 -0.576 0.000 0.837 422 A CB 0.815 19.207 19.000 -1.013 0.000 1.139 422 A HN 0.766 nan 8.150 nan 0.000 0.509 423 S N 1.402 116.921 115.700 -0.301 0.000 2.625 423 S HA 0.825 5.294 4.470 -0.000 0.000 0.271 423 S C -1.151 173.357 174.600 -0.153 0.000 1.161 423 S CA -0.833 57.181 58.200 -0.308 0.000 0.820 423 S CB 1.772 64.756 63.200 -0.359 0.000 1.137 423 S HN 0.773 nan 8.310 nan 0.000 0.470 424 K N 0.868 121.134 120.400 -0.223 0.000 2.541 424 K HA 0.639 4.959 4.320 -0.000 0.000 0.250 424 K C -1.457 175.071 176.600 -0.120 0.000 0.950 424 K CA -0.053 56.140 56.287 -0.157 0.000 0.805 424 K CB 1.785 34.181 32.500 -0.174 0.000 1.166 424 K HN 0.813 nan 8.250 nan 0.000 0.430 425 T N 1.811 116.359 114.554 -0.011 0.000 2.823 425 T HA 0.864 5.213 4.350 -0.000 0.000 0.279 425 T C -0.337 174.390 174.700 0.045 0.000 0.998 425 T CA -0.516 61.661 62.100 0.128 0.000 0.994 425 T CB 1.611 70.605 68.868 0.210 0.000 0.960 425 T HN 0.694 nan 8.240 nan 0.000 0.448 426 G N 1.111 109.974 108.800 0.104 0.000 2.606 426 G HA2 0.687 4.647 3.960 -0.000 0.000 0.300 426 G HA3 0.687 4.647 3.960 -0.000 0.000 0.300 426 G C -0.918 174.075 174.900 0.154 0.000 1.360 426 G CA -0.660 44.484 45.100 0.073 0.000 0.783 426 G HN 0.853 nan 8.290 nan 0.000 0.484 427 T N -2.638 111.993 114.554 0.128 0.000 2.924 427 T HA 0.828 5.178 4.350 -0.000 0.000 0.291 427 T C -0.410 174.408 174.700 0.196 0.000 1.045 427 T CA -0.191 62.005 62.100 0.161 0.000 1.015 427 T CB 2.060 70.984 68.868 0.092 0.000 1.103 427 T HN 1.948 nan 8.240 nan 0.000 0.496 428 A N 1.646 124.608 122.820 0.236 0.000 2.411 428 A HA 0.606 4.925 4.320 -0.000 0.000 0.285 428 A C -0.171 177.496 177.584 0.138 0.000 1.129 428 A CA -0.837 51.335 52.037 0.226 0.000 0.736 428 A CB 0.630 19.885 19.000 0.426 0.000 1.186 428 A HN 0.876 nan 8.150 nan 0.000 0.445 429 E N 1.181 121.437 120.200 0.093 0.000 2.404 429 E HA 0.409 4.759 4.350 -0.000 0.000 0.261 429 E C -0.188 176.473 176.600 0.102 0.000 1.074 429 E CA 0.546 56.979 56.400 0.055 0.000 0.917 429 E CB 0.491 30.190 29.700 -0.001 0.000 0.965 429 E HN 0.910 nan 8.360 nan 0.000 0.433 430 H N -1.298 117.700 119.070 -0.119 0.000 2.967 430 H HA 0.603 5.159 4.556 -0.000 0.000 0.318 430 H C 0.028 175.315 175.328 -0.069 0.000 1.375 430 H CA -0.598 55.399 56.048 -0.086 0.000 1.132 430 H CB 0.865 30.538 29.762 -0.150 0.000 1.848 430 H HN 0.747 nan 8.280 nan 0.000 0.524 431 G N -0.467 108.311 108.800 -0.036 0.000 2.698 431 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.225 431 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.225 431 G C 0.647 175.496 174.900 -0.085 0.000 1.345 431 G CA 0.301 45.350 45.100 -0.085 0.000 0.871 431 G HN 1.468 nan 8.290 nan 0.000 0.540 432 T N -2.973 111.533 114.554 -0.081 0.000 3.081 432 T HA 0.371 4.720 4.350 -0.000 0.000 0.250 432 T C 0.644 175.282 174.700 -0.104 0.000 1.100 432 T CA 1.484 63.542 62.100 -0.071 0.000 1.038 432 T CB 0.380 69.222 68.868 -0.044 0.000 0.962 432 T HN 0.736 nan 8.240 nan 0.000 0.516 433 D N 1.792 122.102 120.400 -0.150 0.000 2.552 433 D HA 0.280 4.919 4.640 -0.000 0.000 0.285 433 D C -1.949 174.190 176.300 -0.269 0.000 1.206 433 D CA -2.251 51.622 54.000 -0.211 0.000 0.826 433 D CB 1.332 42.026 40.800 -0.177 0.000 1.179 433 D HN -0.011 nan 8.370 nan 0.000 0.508 434 P HA -0.058 nan 4.420 nan 0.000 0.226 434 P C 1.162 178.344 177.300 -0.196 0.000 1.153 434 P CA 0.318 63.282 63.100 -0.227 0.000 0.777 434 P CB 0.488 32.100 31.700 -0.147 0.000 0.794 435 R N -0.733 119.612 120.500 -0.259 0.000 2.161 435 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 435 R C 1.426 177.736 176.300 0.017 0.000 1.055 435 R CA 1.018 57.017 56.100 -0.169 0.000 0.996 435 R CB -0.582 29.586 30.300 -0.220 0.000 0.901 435 R HN 0.462 nan 8.270 nan 0.000 0.456 436 H N -1.004 118.028 119.070 -0.063 0.000 2.827 436 H HA 0.242 4.798 4.556 -0.000 0.000 0.269 436 H C 0.097 175.385 175.328 -0.067 0.000 1.031 436 H CA -0.235 55.782 56.048 -0.053 0.000 1.202 436 H CB 0.335 30.071 29.762 -0.043 0.000 1.511 436 H HN -0.137 nan 8.280 nan 0.000 0.517 437 T N 5.398 119.922 114.554 -0.049 0.000 2.817 437 T HA 0.211 4.561 4.350 -0.000 0.000 0.293 437 T C -2.423 172.227 174.700 -0.083 0.000 0.964 437 T CA -1.368 60.664 62.100 -0.113 0.000 1.085 437 T CB 1.698 70.382 68.868 -0.306 0.000 0.921 437 T HN 0.051 nan 8.240 nan 0.000 0.502 438 P HA 0.149 nan 4.420 nan 0.000 0.260 438 P C -2.609 174.764 177.300 0.122 0.000 1.185 438 P CA -1.169 61.968 63.100 0.060 0.000 0.763 438 P CB -0.479 31.270 31.700 0.082 0.000 0.776 439 P HA 0.071 nan 4.420 nan 0.000 0.272 439 P C 0.107 177.423 177.300 0.027 0.000 1.230 439 P CA 0.215 63.363 63.100 0.079 0.000 0.788 439 P CB 0.276 32.012 31.700 0.060 0.000 0.949 440 H N -0.356 118.727 119.070 0.022 0.000 2.607 440 H HA 0.449 5.005 4.556 -0.000 0.000 0.367 440 H C 0.176 175.442 175.328 -0.103 0.000 1.181 440 H CA -0.223 55.722 56.048 -0.171 0.000 1.402 440 H CB 0.185 29.735 29.762 -0.353 0.000 1.474 440 H HN 0.393 nan 8.280 nan 0.000 0.596 441 A N 2.271 125.057 122.820 -0.055 0.000 2.303 441 A HA 0.466 4.786 4.320 -0.000 0.000 0.320 441 A C -1.190 176.327 177.584 -0.111 0.000 1.192 441 A CA -0.602 51.420 52.037 -0.025 0.000 0.821 441 A CB 0.550 19.529 19.000 -0.035 0.000 1.188 441 A HN 0.648 nan 8.150 nan 0.000 0.492 442 W N 0.466 121.771 121.300 0.009 0.000 2.689 442 W HA 0.601 5.261 4.660 -0.001 0.000 0.340 442 W C -0.927 175.649 176.519 0.096 0.000 1.060 442 W CA -0.202 57.153 57.345 0.016 0.000 1.218 442 W CB 1.864 31.326 29.460 0.003 0.000 1.410 442 W HN 0.664 nan 8.180 nan 0.000 0.528 443 Y N 5.258 125.710 120.300 0.254 0.000 2.361 443 Y HA 0.527 5.076 4.550 -0.000 0.000 0.328 443 Y C -0.755 175.237 175.900 0.155 0.000 1.044 443 Y CA -1.598 56.584 58.100 0.137 0.000 1.085 443 Y CB 0.871 39.364 38.460 0.054 0.000 1.194 443 Y HN 0.350 nan 8.280 nan 0.000 0.438 444 I N 3.163 123.583 120.570 -0.250 0.000 2.474 444 I HA 1.071 5.241 4.170 -0.000 0.000 0.294 444 I C -1.045 174.789 176.117 -0.471 0.000 1.005 444 I CA -0.673 60.490 61.300 -0.228 0.000 1.113 444 I CB 1.903 39.848 38.000 -0.091 0.000 1.289 444 I HN 0.724 nan 8.210 nan 0.000 0.436 445 A N 4.876 127.526 122.820 -0.284 0.000 2.601 445 A HA 0.886 5.206 4.320 -0.000 0.000 0.291 445 A C -1.439 176.161 177.584 0.027 0.000 1.075 445 A CA -0.597 51.267 52.037 -0.287 0.000 0.671 445 A CB 1.508 20.234 19.000 -0.457 0.000 1.277 445 A HN 1.045 nan 8.150 nan 0.000 0.417 446 F N -2.054 117.870 119.950 -0.043 0.000 2.645 446 F HA 0.976 5.503 4.527 -0.000 0.000 0.310 446 F C -0.326 175.484 175.800 0.018 0.000 1.102 446 F CA -0.645 57.355 58.000 0.000 0.000 0.952 446 F CB 1.491 40.493 39.000 0.004 0.000 1.326 446 F HN 1.555 nan 8.300 nan 0.000 0.456 447 A N 1.214 124.181 122.820 0.245 0.000 2.608 447 A HA 0.806 5.126 4.320 -0.000 0.000 0.292 447 A C -3.357 174.314 177.584 0.146 0.000 1.066 447 A CA -1.826 50.296 52.037 0.142 0.000 0.676 447 A CB 1.170 20.209 19.000 0.065 0.000 1.277 447 A HN 0.500 nan 8.150 nan 0.000 0.413 448 P HA 0.247 nan 4.420 nan 0.000 0.265 448 P C 0.940 178.329 177.300 0.148 0.000 1.193 448 P CA 0.831 63.987 63.100 0.093 0.000 0.765 448 P CB 0.858 32.599 31.700 0.070 0.000 0.823 449 A N 3.084 125.965 122.820 0.102 0.000 2.019 449 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 449 A C 1.892 179.613 177.584 0.227 0.000 1.164 449 A CA 1.695 53.823 52.037 0.151 0.000 0.644 449 A CB -0.702 18.283 19.000 -0.025 0.000 0.805 449 A HN 0.462 nan 8.150 nan 0.000 0.449 450 Q N -1.668 118.211 119.800 0.131 0.000 2.396 450 Q HA 0.455 4.794 4.340 -0.000 0.000 0.209 450 Q C 0.251 176.299 176.000 0.081 0.000 0.906 450 Q CA 0.995 56.857 55.803 0.098 0.000 0.927 450 Q CB 0.490 29.265 28.738 0.061 0.000 1.069 450 Q HN 0.544 nan 8.270 nan 0.000 0.523 451 A N 0.973 123.845 122.820 0.086 0.000 3.156 451 A HA 0.496 4.815 4.320 -0.000 0.000 0.311 451 A C -2.736 174.892 177.584 0.075 0.000 1.129 451 A CA -1.256 50.818 52.037 0.062 0.000 0.809 451 A CB 0.521 19.547 19.000 0.043 0.000 1.257 451 A HN -0.073 nan 8.150 nan 0.000 0.491 452 P HA 0.281 nan 4.420 nan 0.000 0.276 452 P C 0.223 177.560 177.300 0.063 0.000 1.230 452 P CA 0.025 63.191 63.100 0.111 0.000 0.776 452 P CB 0.985 32.736 31.700 0.085 0.000 0.888 453 K N 0.893 121.339 120.400 0.076 0.000 2.412 453 K HA 0.300 4.619 4.320 -0.000 0.000 0.202 453 K C 0.058 176.693 176.600 0.059 0.000 1.102 453 K CA -0.037 56.282 56.287 0.054 0.000 1.027 453 K CB 1.103 33.632 32.500 0.049 0.000 0.931 453 K HN 0.229 nan 8.250 nan 0.000 0.557 454 V N 0.687 120.653 119.914 0.086 0.000 2.971 454 V HA 0.735 4.855 4.120 -0.000 0.000 0.309 454 V C -1.979 174.196 176.094 0.135 0.000 1.130 454 V CA -0.719 61.635 62.300 0.090 0.000 0.964 454 V CB 2.028 33.901 31.823 0.083 0.000 1.029 454 V HN 0.167 nan 8.190 nan 0.000 0.427 455 A N 5.036 127.925 122.820 0.116 0.000 2.393 455 A HA 0.922 5.242 4.320 -0.000 0.000 0.306 455 A C -0.914 176.739 177.584 0.115 0.000 1.050 455 A CA -0.135 51.991 52.037 0.147 0.000 0.724 455 A CB 1.884 20.956 19.000 0.120 0.000 1.248 455 A HN 1.958 nan 8.150 nan 0.000 0.424 456 V N -0.950 119.034 119.914 0.117 0.000 2.823 456 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 456 V C -0.114 176.049 176.094 0.115 0.000 1.072 456 V CA -0.401 61.968 62.300 0.114 0.000 0.937 456 V CB 1.367 33.272 31.823 0.137 0.000 1.013 456 V HN 1.949 nan 8.190 nan 0.000 0.430 457 A N 3.305 126.211 122.820 0.143 0.000 2.356 457 A HA 0.905 5.225 4.320 -0.000 0.000 0.310 457 A C -0.896 176.804 177.584 0.193 0.000 1.075 457 A CA -0.678 51.482 52.037 0.205 0.000 0.746 457 A CB 1.891 21.049 19.000 0.263 0.000 1.221 457 A HN 1.418 nan 8.150 nan 0.000 0.443 458 V N 2.637 122.684 119.914 0.221 0.000 2.540 458 V HA 0.589 4.709 4.120 -0.000 0.000 0.302 458 V C -0.783 175.256 176.094 -0.092 0.000 1.035 458 V CA -0.456 61.886 62.300 0.071 0.000 0.873 458 V CB 1.429 33.307 31.823 0.092 0.000 0.992 458 V HN 0.851 nan 8.190 nan 0.000 0.428 459 L N 6.065 127.054 121.223 -0.390 0.000 2.349 459 L HA 0.742 5.082 4.340 -0.000 0.000 0.278 459 L C -0.879 175.614 176.870 -0.628 0.000 0.996 459 L CA -0.109 54.214 54.840 -0.861 0.000 0.825 459 L CB 1.854 43.016 42.059 -1.496 0.000 1.243 459 L HN 0.443 nan 8.230 nan 0.000 0.412 460 V N 4.784 124.377 119.914 -0.535 0.000 2.328 460 V HA 0.350 4.470 4.120 -0.000 0.000 0.278 460 V C 0.052 175.895 176.094 -0.418 0.000 1.021 460 V CA -0.677 61.391 62.300 -0.388 0.000 0.838 460 V CB 1.062 32.739 31.823 -0.244 0.000 0.999 460 V HN 0.748 nan 8.190 nan 0.000 0.447 461 E N 4.991 124.909 120.200 -0.471 0.000 2.415 461 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 461 E C 0.342 176.926 176.600 -0.026 0.000 0.995 461 E CA 0.022 56.190 56.400 -0.386 0.000 0.915 461 E CB 0.112 29.585 29.700 -0.379 0.000 0.951 461 E HN 0.706 nan 8.360 nan 0.000 0.449 462 N N 1.895 120.742 118.700 0.244 0.000 2.708 462 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 462 N C 0.702 176.250 175.510 0.063 0.000 1.123 462 N CA 0.931 54.071 53.050 0.150 0.000 0.739 462 N CB -1.350 37.220 38.487 0.138 0.000 1.113 462 N HN 0.755 nan 8.380 nan 0.000 0.561 463 G N -0.971 107.839 108.800 0.017 0.000 3.042 463 G HA2 0.375 4.335 3.960 -0.000 0.000 0.212 463 G HA3 0.375 4.335 3.960 -0.000 0.000 0.212 463 G C 0.706 175.609 174.900 0.006 0.000 1.166 463 G CA 0.588 45.676 45.100 -0.018 0.000 0.767 463 G HN 0.626 nan 8.290 nan 0.000 0.546 464 A N 1.441 124.280 122.820 0.031 0.000 2.462 464 A HA 0.462 4.781 4.320 -0.000 0.000 0.243 464 A C 0.309 177.917 177.584 0.041 0.000 1.076 464 A CA -0.104 51.956 52.037 0.038 0.000 0.773 464 A CB 0.254 19.285 19.000 0.051 0.000 1.010 464 A HN 0.447 nan 8.150 nan 0.000 0.493 465 D N 1.202 121.625 120.400 0.038 0.000 2.340 465 D HA 0.423 5.063 4.640 -0.000 0.000 0.243 465 D C 0.016 176.335 176.300 0.031 0.000 0.988 465 D CA -0.812 53.212 54.000 0.040 0.000 0.959 465 D CB 1.281 42.110 40.800 0.047 0.000 1.226 465 D HN 0.395 nan 8.370 nan 0.000 0.509 466 R N -0.035 120.480 120.500 0.026 0.000 2.317 466 R HA 0.263 4.603 4.340 -0.000 0.000 0.208 466 R C 1.397 177.707 176.300 0.017 0.000 0.914 466 R CA 0.286 56.398 56.100 0.020 0.000 1.060 466 R CB 0.064 30.372 30.300 0.014 0.000 1.015 466 R HN 0.384 nan 8.270 nan 0.000 0.498 467 L N -0.689 120.545 121.223 0.019 0.000 2.467 467 L HA 0.215 4.555 4.340 -0.000 0.000 0.213 467 L C 0.898 177.778 176.870 0.016 0.000 1.053 467 L CA -0.092 54.757 54.840 0.015 0.000 0.847 467 L CB -0.068 42.000 42.059 0.015 0.000 1.075 467 L HN 0.056 nan 8.230 nan 0.000 0.479 468 S N 0.248 115.958 115.700 0.018 0.000 2.608 468 S HA 0.335 4.804 4.470 -0.000 0.000 0.261 468 S C 1.305 175.915 174.600 0.017 0.000 1.314 468 S CA -0.041 58.169 58.200 0.016 0.000 0.992 468 S CB 1.540 64.749 63.200 0.014 0.000 0.935 468 S HN 0.159 nan 8.310 nan 0.000 0.564 469 A N 0.890 123.719 122.820 0.016 0.000 1.902 469 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 469 A C 2.357 179.951 177.584 0.016 0.000 1.181 469 A CA 1.985 54.032 52.037 0.017 0.000 0.623 469 A CB -1.588 17.424 19.000 0.018 0.000 0.818 469 A HN 1.177 nan 8.150 nan 0.000 0.443 470 T N -5.739 108.825 114.554 0.016 0.000 3.014 470 T HA 0.411 4.761 4.350 -0.000 0.000 0.250 470 T C 1.488 176.202 174.700 0.023 0.000 1.060 470 T CA 1.136 63.245 62.100 0.013 0.000 1.040 470 T CB 0.287 69.163 68.868 0.013 0.000 0.971 470 T HN 1.728 nan 8.240 nan 0.000 0.497 471 G N 0.512 109.328 108.800 0.026 0.000 2.179 471 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.260 471 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.260 471 G C 0.806 175.728 174.900 0.037 0.000 0.977 471 G CA -0.035 45.084 45.100 0.031 0.000 0.641 471 G HN 1.220 nan 8.290 nan 0.000 0.533 472 G N -0.485 108.340 108.800 0.042 0.000 3.651 472 G HA2 0.612 4.571 3.960 -0.000 0.000 0.279 472 G HA3 0.612 4.571 3.960 -0.000 0.000 0.279 472 G C 1.345 176.257 174.900 0.021 0.000 1.024 472 G CA 1.601 46.731 45.100 0.049 0.000 0.813 472 G HN 1.313 nan 8.290 nan 0.000 0.518 473 A N 0.539 123.359 122.820 -0.000 0.000 2.032 473 A HA -0.051 4.269 4.320 -0.000 0.000 0.221 473 A C 2.169 179.698 177.584 -0.092 0.000 1.165 473 A CA 1.219 53.233 52.037 -0.038 0.000 0.645 473 A CB -0.178 18.807 19.000 -0.025 0.000 0.807 473 A HN 0.423 nan 8.150 nan 0.000 0.453 474 L N -0.655 120.516 121.223 -0.086 0.000 2.131 474 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 474 L C 2.678 179.444 176.870 -0.174 0.000 1.092 474 L CA 1.832 56.587 54.840 -0.142 0.000 0.759 474 L CB -0.696 41.282 42.059 -0.135 0.000 0.903 474 L HN 0.366 nan 8.230 nan 0.000 0.435 475 A N -1.254 121.484 122.820 -0.137 0.000 2.014 475 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 475 A C 2.422 179.836 177.584 -0.284 0.000 1.163 475 A CA 1.190 53.144 52.037 -0.137 0.000 0.652 475 A CB -0.722 18.267 19.000 -0.018 0.000 0.808 475 A HN 0.454 nan 8.150 nan 0.000 0.449 476 A N 0.783 123.344 122.820 -0.432 0.000 1.858 476 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 476 A C 0.157 177.307 177.584 -0.724 0.000 1.190 476 A CA 1.843 53.294 52.037 -0.977 0.000 0.617 476 A CB -1.591 17.058 19.000 -0.586 0.000 0.827 476 A HN 0.452 nan 8.150 nan 0.000 0.443 477 P HA -0.044 nan 4.420 nan 0.000 0.221 477 P C 1.287 178.457 177.300 -0.217 0.000 1.150 477 P CA 0.680 63.624 63.100 -0.260 0.000 0.800 477 P CB -0.118 31.468 31.700 -0.191 0.000 0.787 478 I N -0.500 119.936 120.570 -0.223 0.000 2.179 478 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 478 I C 2.556 178.611 176.117 -0.104 0.000 1.088 478 I CA 1.837 63.044 61.300 -0.156 0.000 1.357 478 I CB -1.403 36.506 38.000 -0.151 0.000 1.051 478 I HN 0.009 nan 8.210 nan 0.000 0.409 479 G N 0.971 109.693 108.800 -0.130 0.000 2.446 479 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 479 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 479 G C 1.805 176.741 174.900 0.060 0.000 1.168 479 G CA 0.596 45.739 45.100 0.071 0.000 0.771 479 G HN 0.309 nan 8.290 nan 0.000 0.551 480 R N 0.544 120.990 120.500 -0.089 0.000 2.096 480 R HA 0.043 4.383 4.340 -0.000 0.000 0.235 480 R C 3.007 179.299 176.300 -0.014 0.000 1.127 480 R CA 1.041 57.125 56.100 -0.026 0.000 0.968 480 R CB -0.417 29.833 30.300 -0.084 0.000 0.861 480 R HN 0.357 nan 8.270 nan 0.000 0.440 481 A N 0.875 123.670 122.820 -0.042 0.000 1.933 481 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 481 A C 2.360 179.945 177.584 0.002 0.000 1.175 481 A CA 1.386 53.407 52.037 -0.026 0.000 0.628 481 A CB -0.413 18.558 19.000 -0.048 0.000 0.814 481 A HN 0.112 nan 8.150 nan 0.000 0.444 482 V N 0.091 120.015 119.914 0.016 0.000 2.379 482 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 482 V C 2.398 178.522 176.094 0.051 0.000 1.044 482 V CA 1.859 64.181 62.300 0.036 0.000 1.036 482 V CB -0.722 31.131 31.823 0.049 0.000 0.664 482 V HN 0.566 nan 8.190 nan 0.000 0.453 483 I N 0.096 120.706 120.570 0.066 0.000 2.163 483 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 483 I C 2.642 178.789 176.117 0.049 0.000 1.085 483 I CA 2.018 63.359 61.300 0.069 0.000 1.347 483 I CB -0.453 37.599 38.000 0.086 0.000 1.044 483 I HN 0.397 nan 8.210 nan 0.000 0.408 484 E N 1.240 121.461 120.200 0.036 0.000 2.070 484 E HA -0.301 4.048 4.350 -0.000 0.000 0.197 484 E C 2.261 178.877 176.600 0.026 0.000 1.004 484 E CA 1.661 58.076 56.400 0.025 0.000 0.805 484 E CB -0.048 29.659 29.700 0.012 0.000 0.744 484 E HN 0.520 nan 8.360 nan 0.000 0.451 485 A N 1.045 123.881 122.820 0.026 0.000 1.898 485 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 485 A C 2.358 179.962 177.584 0.033 0.000 1.181 485 A CA 1.719 53.773 52.037 0.028 0.000 0.620 485 A CB -0.629 18.389 19.000 0.029 0.000 0.819 485 A HN 0.398 nan 8.150 nan 0.000 0.442 486 A N -0.648 122.195 122.820 0.038 0.000 2.067 486 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 486 A C 1.896 179.503 177.584 0.039 0.000 1.158 486 A CA 1.289 53.350 52.037 0.041 0.000 0.661 486 A CB -0.401 18.628 19.000 0.048 0.000 0.801 486 A HN 0.472 nan 8.150 nan 0.000 0.452 487 L N -0.688 120.557 121.223 0.037 0.000 2.616 487 L HA 0.087 4.427 4.340 -0.000 0.000 0.229 487 L C 1.489 178.376 176.870 0.029 0.000 1.110 487 L CA -0.071 54.790 54.840 0.035 0.000 0.884 487 L CB -0.337 41.744 42.059 0.038 0.000 1.115 487 L HN 0.643 nan 8.230 nan 0.000 0.481 488 Q N 0.000 119.816 119.800 0.027 0.000 2.315 488 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 488 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 488 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 488 Q HN 0.000 nan 8.270 nan 0.000 0.481