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 1vhq_1_B DATA FIRST_RESID 5 DATA SEQUENCE KKIGVILSGC GVYDGSEIHE AVLTLLAISR SGAQAVCFAP DKQQVDVINH DATA SEQUENCE LTGEAXTETR NVLIEAARIT RGEIRPLAQA DAAELDALIV PGGFGAAKNL DATA SEQUENCE SNFASLGSEC TVDRELKALA QAXHQAGKPL GFXXIAPAXL PKIFDFPLRL DATA SEQUENCE TIGTDIDTAE VLEEXGAEHV PCPVDDIVVD EDNKIVTTPA YXLAQNIAEA DATA SEQUENCE ASGIDKLVSR VLVLA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.613 176.600 0.021 0.000 0.988 5 K CA 0.000 56.298 56.287 0.018 0.000 0.838 5 K CB 0.000 32.511 32.500 0.018 0.000 1.064 6 K N 2.345 122.763 120.400 0.030 0.000 2.367 6 K HA 0.486 4.808 4.320 0.004 0.000 0.263 6 K C -0.235 176.395 176.600 0.051 0.000 1.000 6 K CA -0.657 55.653 56.287 0.039 0.000 0.891 6 K CB 0.963 33.491 32.500 0.048 0.000 1.117 6 K HN 0.300 nan 8.250 nan 0.000 0.443 7 I N 2.826 123.424 120.570 0.045 0.000 2.328 7 I HA 0.235 4.407 4.170 0.004 0.000 0.287 7 I C 0.788 176.949 176.117 0.074 0.000 1.012 7 I CA -0.602 60.730 61.300 0.053 0.000 1.195 7 I CB 0.948 38.968 38.000 0.033 0.000 1.350 7 I HN 0.641 nan 8.210 nan 0.000 0.464 8 G N 5.850 114.720 108.800 0.117 0.000 2.380 8 G HA2 0.441 4.403 3.960 0.004 0.000 0.262 8 G HA3 0.441 4.403 3.960 0.004 0.000 0.262 8 G C -0.450 174.525 174.900 0.124 0.000 1.243 8 G CA -0.162 45.060 45.100 0.204 0.000 0.865 8 G HN 0.373 nan 8.290 nan 0.000 0.513 9 V N 4.416 124.400 119.914 0.118 0.000 2.407 9 V HA 0.292 4.414 4.120 0.004 0.000 0.291 9 V C -0.443 175.700 176.094 0.082 0.000 1.018 9 V CA -0.861 61.468 62.300 0.048 0.000 0.842 9 V CB 1.460 33.286 31.823 0.006 0.000 0.996 9 V HN 0.543 nan 8.190 nan 0.000 0.426 10 I N 6.281 126.874 120.570 0.038 0.000 2.321 10 I HA 0.474 4.647 4.170 0.004 0.000 0.291 10 I C 0.010 176.139 176.117 0.020 0.000 0.998 10 I CA -0.236 61.098 61.300 0.058 0.000 1.227 10 I CB 1.245 39.252 38.000 0.011 0.000 1.368 10 I HN 0.398 nan 8.210 nan 0.000 0.466 11 L N 4.704 125.952 121.223 0.042 0.000 2.365 11 L HA 0.530 4.873 4.340 0.004 0.000 0.267 11 L C 0.925 177.817 176.870 0.037 0.000 1.033 11 L CA -0.333 54.523 54.840 0.027 0.000 0.802 11 L CB 1.747 43.817 42.059 0.018 0.000 1.267 11 L HN 0.720 nan 8.230 nan 0.000 0.457 12 S N -1.449 114.274 115.700 0.037 0.000 2.960 12 S HA 0.601 5.074 4.470 0.004 0.000 0.256 12 S C 0.051 174.680 174.600 0.047 0.000 1.017 12 S CA 0.063 58.292 58.200 0.048 0.000 1.144 12 S CB 0.680 63.917 63.200 0.061 0.000 1.109 12 S HN 1.154 nan 8.310 nan 0.000 0.638 13 G N 0.087 108.907 108.800 0.032 0.000 2.302 13 G HA2 0.229 4.191 3.960 0.004 0.000 0.276 13 G HA3 0.229 4.191 3.960 0.004 0.000 0.276 13 G C -1.283 173.617 174.900 0.001 0.000 1.316 13 G CA -0.227 44.886 45.100 0.023 0.000 0.988 13 G HN 0.929 nan 8.290 nan 0.000 0.479 14 C N 1.331 120.618 119.300 -0.021 0.000 2.814 14 C HA 0.910 5.372 4.460 0.004 0.000 0.269 14 C C 0.483 175.396 174.990 -0.128 0.000 1.090 14 C CA 1.180 60.162 59.018 -0.060 0.000 1.492 14 C CB -0.668 27.035 27.740 -0.061 0.000 1.825 14 C HN 2.487 nan 8.230 nan 0.000 0.442 15 G N 3.139 111.864 108.800 -0.125 0.000 2.312 15 G HA2 0.212 4.174 3.960 0.004 0.000 0.322 15 G HA3 0.212 4.174 3.960 0.004 0.000 0.322 15 G C 0.003 174.868 174.900 -0.057 0.000 1.645 15 G CA 0.005 44.969 45.100 -0.226 0.000 0.919 15 G HN 1.268 nan 8.290 nan 0.000 0.699 16 V N 1.955 121.753 119.914 -0.193 0.000 2.277 16 V HA -0.257 3.866 4.120 0.004 0.000 0.253 16 V C 2.251 178.114 176.094 -0.385 0.000 1.067 16 V CA 2.945 65.054 62.300 -0.318 0.000 1.047 16 V CB -0.654 30.803 31.823 -0.610 0.000 0.649 16 V HN 0.809 nan 8.190 nan 0.000 0.447 17 Y N 1.399 121.514 120.300 -0.310 0.000 2.516 17 Y HA 0.127 4.678 4.550 0.002 0.000 0.291 17 Y C 1.870 177.662 175.900 -0.179 0.000 1.131 17 Y CA 0.716 58.418 58.100 -0.664 0.000 1.281 17 Y CB -0.353 37.587 38.460 -0.866 0.000 1.013 17 Y HN 0.731 nan 8.280 nan 0.000 0.554 18 D N -2.935 117.557 120.400 0.155 0.000 2.516 18 D HA 0.350 4.992 4.640 0.004 0.000 0.241 18 D C 0.973 177.351 176.300 0.131 0.000 1.246 18 D CA 0.541 54.636 54.000 0.158 0.000 0.808 18 D CB 0.062 40.955 40.800 0.154 0.000 1.147 18 D HN 0.149 nan 8.370 nan 0.000 0.527 19 G N -0.613 108.257 108.800 0.115 0.000 2.793 19 G HA2 0.453 4.416 3.960 0.004 0.000 0.248 19 G HA3 0.453 4.416 3.960 0.004 0.000 0.248 19 G C -1.165 173.778 174.900 0.072 0.000 1.198 19 G CA -0.641 44.506 45.100 0.079 0.000 0.865 19 G HN -0.002 nan 8.290 nan 0.000 0.534 20 S N 0.815 116.538 115.700 0.038 0.000 2.565 20 S HA 0.367 4.839 4.470 0.004 0.000 0.274 20 S C -0.008 174.595 174.600 0.004 0.000 1.309 20 S CA -0.345 57.875 58.200 0.034 0.000 1.043 20 S CB 1.465 64.678 63.200 0.022 0.000 0.939 20 S HN 0.428 nan 8.310 nan 0.000 0.504 21 E N 2.490 122.701 120.200 0.018 0.000 2.383 21 E HA 0.048 4.401 4.350 0.004 0.000 0.257 21 E C 0.900 177.491 176.600 -0.015 0.000 1.079 21 E CA 0.108 56.486 56.400 -0.036 0.000 0.934 21 E CB 0.095 29.816 29.700 0.035 0.000 0.978 21 E HN 0.575 nan 8.360 nan 0.000 0.462 22 I N 4.372 124.901 120.570 -0.068 0.000 2.163 22 I HA -0.354 3.818 4.170 0.004 0.000 0.243 22 I C 1.935 178.137 176.117 0.142 0.000 1.085 22 I CA 1.168 62.474 61.300 0.010 0.000 1.347 22 I CB -0.281 37.709 38.000 -0.018 0.000 1.044 22 I HN 0.649 nan 8.210 nan 0.000 0.408 23 H N 0.308 119.381 119.070 0.004 0.000 2.353 23 H HA -0.156 4.402 4.556 0.004 0.000 0.300 23 H C 2.166 177.561 175.328 0.111 0.000 1.090 23 H CA 1.210 57.308 56.048 0.083 0.000 1.327 23 H CB 0.011 29.900 29.762 0.212 0.000 1.383 23 H HN 0.438 nan 8.280 nan 0.000 0.508 24 E N 0.847 121.214 120.200 0.279 0.000 2.077 24 E HA -0.148 4.204 4.350 0.004 0.000 0.193 24 E C 2.510 179.172 176.600 0.104 0.000 0.989 24 E CA 0.693 57.204 56.400 0.185 0.000 0.800 24 E CB -0.035 29.769 29.700 0.174 0.000 0.746 24 E HN 0.434 nan 8.360 nan 0.000 0.452 25 A N 1.036 123.905 122.820 0.082 0.000 1.873 25 A HA -0.135 4.188 4.320 0.004 0.000 0.215 25 A C 2.525 180.131 177.584 0.037 0.000 1.186 25 A CA 1.187 53.250 52.037 0.043 0.000 0.616 25 A CB -0.662 18.354 19.000 0.027 0.000 0.823 25 A HN 0.117 nan 8.150 nan 0.000 0.442 26 V N 0.117 120.059 119.914 0.046 0.000 2.427 26 V HA -0.226 3.896 4.120 0.004 0.000 0.248 26 V C 2.516 178.624 176.094 0.023 0.000 1.051 26 V CA 1.817 64.133 62.300 0.026 0.000 1.048 26 V CB -0.748 31.089 31.823 0.024 0.000 0.666 26 V HN 0.546 nan 8.190 nan 0.000 0.456 27 L N -0.448 120.799 121.223 0.041 0.000 2.141 27 L HA -0.132 4.211 4.340 0.004 0.000 0.209 27 L C 2.594 179.476 176.870 0.020 0.000 1.094 27 L CA 1.614 56.470 54.840 0.026 0.000 0.763 27 L CB -0.870 41.214 42.059 0.041 0.000 0.908 27 L HN 0.337 nan 8.230 nan 0.000 0.437 28 T N 0.281 114.850 114.554 0.025 0.000 2.777 28 T HA -0.124 4.229 4.350 0.004 0.000 0.266 28 T C 1.967 176.671 174.700 0.008 0.000 1.040 28 T CA 1.156 63.265 62.100 0.016 0.000 1.141 28 T CB -0.189 68.688 68.868 0.015 0.000 0.868 28 T HN 0.188 nan 8.240 nan 0.000 0.444 29 L N 0.420 121.646 121.223 0.005 0.000 2.083 29 L HA -0.044 4.298 4.340 0.004 0.000 0.209 29 L C 2.435 179.303 176.870 -0.004 0.000 1.083 29 L CA 0.661 55.499 54.840 -0.003 0.000 0.752 29 L CB -0.575 41.479 42.059 -0.008 0.000 0.899 29 L HN 0.214 nan 8.230 nan 0.000 0.433 30 L N 0.336 121.558 121.223 -0.002 0.000 2.017 30 L HA -0.152 4.190 4.340 0.004 0.000 0.208 30 L C 2.661 179.530 176.870 -0.003 0.000 1.073 30 L CA 2.071 56.908 54.840 -0.004 0.000 0.745 30 L CB -0.766 41.290 42.059 -0.006 0.000 0.894 30 L HN 0.144 nan 8.230 nan 0.000 0.432 31 A N -0.239 122.582 122.820 0.000 0.000 1.883 31 A HA -0.205 4.117 4.320 0.004 0.000 0.217 31 A C 2.289 179.874 177.584 0.002 0.000 1.186 31 A CA 2.169 54.207 52.037 0.001 0.000 0.624 31 A CB -0.935 18.068 19.000 0.004 0.000 0.822 31 A HN 0.522 nan 8.150 nan 0.000 0.444 32 I N -0.774 119.797 120.570 0.002 0.000 2.163 32 I HA -0.259 3.913 4.170 0.004 0.000 0.243 32 I C 2.887 179.004 176.117 -0.000 0.000 1.085 32 I CA 1.690 62.991 61.300 0.002 0.000 1.347 32 I CB -0.325 37.676 38.000 0.002 0.000 1.044 32 I HN 0.428 nan 8.210 nan 0.000 0.408 33 S N 0.552 116.250 115.700 -0.003 0.000 2.356 33 S HA -0.183 4.289 4.470 0.004 0.000 0.223 33 S C 2.207 176.804 174.600 -0.004 0.000 1.032 33 S CA 1.300 59.497 58.200 -0.005 0.000 1.005 33 S CB -0.205 62.990 63.200 -0.008 0.000 0.867 33 S HN 0.276 nan 8.310 nan 0.000 0.449 34 R N 0.425 120.923 120.500 -0.004 0.000 2.139 34 R HA -0.011 4.331 4.340 0.004 0.000 0.243 34 R C 2.130 178.429 176.300 -0.002 0.000 1.145 34 R CA 1.572 57.670 56.100 -0.003 0.000 0.976 34 R CB -0.407 29.891 30.300 -0.004 0.000 0.866 34 R HN 0.347 nan 8.270 nan 0.000 0.449 35 S N -0.947 114.753 115.700 -0.000 0.000 2.603 35 S HA 0.090 4.563 4.470 0.004 0.000 0.220 35 S C 1.089 175.690 174.600 0.001 0.000 0.967 35 S CA 0.653 58.853 58.200 0.001 0.000 0.920 35 S CB 0.879 64.081 63.200 0.003 0.000 0.773 35 S HN 0.667 nan 8.310 nan 0.000 0.529 36 G N 1.167 109.967 108.800 0.000 0.000 2.148 36 G HA2 -0.187 3.775 3.960 0.004 0.000 0.254 36 G HA3 -0.187 3.775 3.960 0.004 0.000 0.254 36 G C 0.113 175.014 174.900 0.001 0.000 0.981 36 G CA 0.083 45.183 45.100 0.000 0.000 0.670 36 G HN 0.832 nan 8.290 nan 0.000 0.528 37 A N -0.721 122.101 122.820 0.003 0.000 2.269 37 A HA 0.816 5.139 4.320 0.004 0.000 0.319 37 A C 0.346 177.931 177.584 0.002 0.000 1.110 37 A CA 0.290 52.329 52.037 0.005 0.000 0.847 37 A CB 0.858 19.864 19.000 0.009 0.000 1.161 37 A HN 0.751 nan 8.150 nan 0.000 0.497 38 Q N 0.635 120.437 119.800 0.003 0.000 2.290 38 Q HA 0.572 4.915 4.340 0.004 0.000 0.259 38 Q C -0.524 175.474 176.000 -0.004 0.000 0.941 38 Q CA -0.621 55.181 55.803 -0.003 0.000 0.912 38 Q CB 1.247 29.984 28.738 -0.002 0.000 1.244 38 Q HN 0.885 nan 8.270 nan 0.000 0.441 39 A N 3.751 126.562 122.820 -0.016 0.000 2.301 39 A HA 0.534 4.856 4.320 0.004 0.000 0.298 39 A C -0.812 176.739 177.584 -0.055 0.000 1.185 39 A CA -0.535 51.488 52.037 -0.023 0.000 0.830 39 A CB 1.017 20.001 19.000 -0.027 0.000 1.112 39 A HN 0.568 nan 8.150 nan 0.000 0.508 40 V N 2.969 122.846 119.914 -0.061 0.000 2.304 40 V HA 0.210 4.332 4.120 0.004 0.000 0.278 40 V C -0.284 175.620 176.094 -0.317 0.000 1.018 40 V CA -0.614 61.584 62.300 -0.171 0.000 0.814 40 V CB 0.481 32.280 31.823 -0.041 0.000 1.021 40 V HN 0.988 nan 8.190 nan 0.000 0.440 41 C N 5.299 124.339 119.300 -0.432 0.000 2.365 41 C HA 0.807 5.269 4.460 0.004 0.000 0.351 41 C C -0.074 174.508 174.990 -0.681 0.000 1.240 41 C CA -0.537 58.254 59.018 -0.378 0.000 2.062 41 C CB 0.102 27.728 27.740 -0.190 0.000 2.387 41 C HN 0.700 nan 8.230 nan 0.000 0.537 42 F N 0.680 120.625 119.950 -0.009 0.000 2.650 42 F HA 0.799 5.327 4.527 0.002 0.000 0.320 42 F C 0.230 176.026 175.800 -0.007 0.000 1.091 42 F CA -0.538 57.459 58.000 -0.006 0.000 0.962 42 F CB 1.411 40.408 39.000 -0.004 0.000 1.363 42 F HN 0.722 nan 8.300 nan 0.000 0.482 43 A N 1.214 124.156 122.820 0.204 0.000 2.582 43 A HA 0.670 4.993 4.320 0.004 0.000 0.297 43 A C -3.178 174.464 177.584 0.096 0.000 1.059 43 A CA -1.470 50.635 52.037 0.113 0.000 0.705 43 A CB 1.402 20.440 19.000 0.064 0.000 1.279 43 A HN 0.305 nan 8.150 nan 0.000 0.404 44 P HA 0.117 nan 4.420 nan 0.000 0.267 44 P C -0.845 176.483 177.300 0.046 0.000 1.205 44 P CA 0.421 63.552 63.100 0.051 0.000 0.765 44 P CB 0.711 32.435 31.700 0.039 0.000 0.828 45 D N 4.117 124.542 120.400 0.042 0.000 2.517 45 D HA 0.113 4.755 4.640 0.004 0.000 0.220 45 D C 0.030 176.346 176.300 0.028 0.000 1.158 45 D CA -0.033 53.989 54.000 0.035 0.000 0.992 45 D CB -0.305 40.516 40.800 0.035 0.000 1.058 45 D HN 0.353 nan 8.370 nan 0.000 0.516 46 K N 1.172 121.588 120.400 0.028 0.000 2.548 46 K HA 0.316 4.639 4.320 0.004 0.000 0.282 46 K C -0.662 175.954 176.600 0.025 0.000 1.006 46 K CA -1.041 55.260 56.287 0.025 0.000 0.892 46 K CB 1.134 33.648 32.500 0.024 0.000 1.499 46 K HN 0.053 nan 8.250 nan 0.000 0.433 47 Q N 1.418 121.232 119.800 0.023 0.000 2.352 47 Q HA 0.055 4.397 4.340 0.004 0.000 0.260 47 Q C -0.556 175.462 176.000 0.030 0.000 0.976 47 Q CA -0.007 55.811 55.803 0.024 0.000 0.881 47 Q CB 0.892 29.642 28.738 0.021 0.000 1.235 47 Q HN 0.445 nan 8.270 nan 0.000 0.419 48 Q N 1.016 120.836 119.800 0.033 0.000 2.432 48 Q HA -0.024 4.318 4.340 0.004 0.000 0.264 48 Q C 1.204 177.229 176.000 0.042 0.000 1.035 48 Q CA 0.117 55.946 55.803 0.043 0.000 0.908 48 Q CB 0.915 29.681 28.738 0.047 0.000 1.280 48 Q HN 0.745 nan 8.270 nan 0.000 0.455 49 V N -1.932 118.012 119.914 0.049 0.000 2.809 49 V HA -0.087 4.035 4.120 0.004 0.000 0.256 49 V C 0.246 176.365 176.094 0.042 0.000 1.080 49 V CA 1.505 63.831 62.300 0.044 0.000 1.102 49 V CB -0.722 31.129 31.823 0.047 0.000 0.705 49 V HN 0.903 nan 8.190 nan 0.000 0.475 50 D N -2.007 118.423 120.400 0.050 0.000 2.692 50 D HA 0.483 5.126 4.640 0.004 0.000 0.290 50 D C -1.299 175.034 176.300 0.054 0.000 1.281 50 D CA -0.606 53.421 54.000 0.045 0.000 0.804 50 D CB 1.929 42.754 40.800 0.042 0.000 1.331 50 D HN -0.067 nan 8.370 nan 0.000 0.432 51 V N 0.733 120.676 119.914 0.048 0.000 2.443 51 V HA 0.428 4.550 4.120 0.004 0.000 0.293 51 V C -0.652 175.481 176.094 0.065 0.000 1.021 51 V CA -0.705 61.632 62.300 0.063 0.000 0.848 51 V CB 1.279 33.130 31.823 0.048 0.000 0.998 51 V HN 0.491 nan 8.190 nan 0.000 0.424 52 I N 4.080 124.713 120.570 0.105 0.000 2.412 52 I HA 0.350 4.522 4.170 0.004 0.000 0.296 52 I C 0.374 176.574 176.117 0.138 0.000 0.987 52 I CA -0.522 60.809 61.300 0.052 0.000 1.180 52 I CB 1.707 39.675 38.000 -0.054 0.000 1.340 52 I HN 0.570 nan 8.210 nan 0.000 0.455 53 N N 5.082 123.820 118.700 0.064 0.000 2.416 53 N HA -0.024 4.719 4.740 0.004 0.000 0.265 53 N C 0.683 176.271 175.510 0.130 0.000 1.195 53 N CA 0.246 53.360 53.050 0.106 0.000 0.943 53 N CB 0.319 38.828 38.487 0.035 0.000 1.115 53 N HN 0.360 nan 8.380 nan 0.000 0.481 54 H N 2.433 121.551 119.070 0.080 0.000 2.546 54 H HA 0.011 4.569 4.556 0.003 0.000 0.277 54 H C 1.350 176.744 175.328 0.110 0.000 1.004 54 H CA 0.427 56.572 56.048 0.162 0.000 1.231 54 H CB 0.429 30.212 29.762 0.034 0.000 1.382 54 H HN 0.458 nan 8.280 nan 0.000 0.580 55 L N 0.163 121.471 121.223 0.141 0.000 2.162 55 L HA -0.044 4.298 4.340 0.004 0.000 0.205 55 L C 2.156 179.045 176.870 0.032 0.000 1.086 55 L CA 1.843 56.727 54.840 0.074 0.000 0.778 55 L CB -0.325 41.764 42.059 0.050 0.000 0.928 55 L HN 0.390 nan 8.230 nan 0.000 0.446 56 T N -5.519 109.039 114.554 0.005 0.000 2.990 56 T HA 0.337 4.689 4.350 0.004 0.000 0.250 56 T C 1.479 176.120 174.700 -0.098 0.000 1.041 56 T CA 0.393 62.472 62.100 -0.035 0.000 1.010 56 T CB 0.357 69.209 68.868 -0.027 0.000 1.003 56 T HN 0.451 nan 8.240 nan 0.000 0.499 57 G N 1.294 109.997 108.800 -0.162 0.000 2.179 57 G HA2 -0.223 3.740 3.960 0.004 0.000 0.260 57 G HA3 -0.223 3.740 3.960 0.004 0.000 0.260 57 G C -0.214 174.529 174.900 -0.262 0.000 0.977 57 G CA 0.210 45.098 45.100 -0.352 0.000 0.641 57 G HN 0.672 nan 8.290 nan 0.000 0.533 58 E N 0.403 120.517 120.200 -0.143 0.000 2.248 58 E HA 0.661 5.013 4.350 0.004 0.000 0.272 58 E C 0.905 177.465 176.600 -0.068 0.000 1.008 58 E CA -0.248 56.094 56.400 -0.097 0.000 0.856 58 E CB 1.364 31.027 29.700 -0.062 0.000 1.120 58 E HN 0.553 nan 8.360 nan 0.000 0.397 62 E N 0.019 120.226 120.200 0.012 0.000 2.445 62 E HA 0.725 5.077 4.350 0.004 0.000 0.279 62 E C -1.099 175.511 176.600 0.016 0.000 1.018 62 E CA -1.185 55.223 56.400 0.013 0.000 0.816 62 E CB 1.397 31.105 29.700 0.013 0.000 1.356 62 E HN 0.285 nan 8.360 nan 0.000 0.462 63 T N -0.782 113.781 114.554 0.015 0.000 2.893 63 T HA 0.766 5.118 4.350 0.004 0.000 0.291 63 T C -0.425 174.284 174.700 0.017 0.000 1.028 63 T CA -1.013 61.097 62.100 0.017 0.000 0.995 63 T CB 1.641 70.517 68.868 0.015 0.000 1.051 63 T HN 0.535 nan 8.240 nan 0.000 0.470 64 R N 1.363 121.875 120.500 0.020 0.000 2.698 64 R HA 0.466 4.808 4.340 0.004 0.000 0.275 64 R C -0.909 175.403 176.300 0.020 0.000 1.001 64 R CA -0.962 55.149 56.100 0.018 0.000 0.896 64 R CB 1.895 32.206 30.300 0.019 0.000 1.218 64 R HN 0.736 nan 8.270 nan 0.000 0.462 65 N N 1.502 120.212 118.700 0.017 0.000 2.455 65 N HA 0.059 4.801 4.740 0.004 0.000 0.280 65 N C 0.877 176.399 175.510 0.021 0.000 1.055 65 N CA -0.002 53.059 53.050 0.019 0.000 0.961 65 N CB 1.781 40.278 38.487 0.016 0.000 1.121 65 N HN 0.290 nan 8.380 nan 0.000 0.476 66 V N 4.077 124.007 119.914 0.027 0.000 2.252 66 V HA -0.259 3.863 4.120 0.004 0.000 0.249 66 V C 2.336 178.445 176.094 0.025 0.000 1.056 66 V CA 1.605 63.923 62.300 0.030 0.000 1.022 66 V CB -0.580 31.265 31.823 0.037 0.000 0.641 66 V HN 0.654 nan 8.190 nan 0.000 0.445 67 L N -0.333 120.906 121.223 0.026 0.000 2.056 67 L HA -0.095 4.247 4.340 0.004 0.000 0.207 67 L C 2.151 179.027 176.870 0.012 0.000 1.078 67 L CA 1.758 56.612 54.840 0.024 0.000 0.749 67 L CB -0.471 41.607 42.059 0.031 0.000 0.901 67 L HN 0.226 nan 8.230 nan 0.000 0.433 68 I N -0.399 120.177 120.570 0.010 0.000 2.163 68 I HA -0.248 3.924 4.170 0.004 0.000 0.243 68 I C 2.389 178.504 176.117 -0.003 0.000 1.085 68 I CA 1.141 62.443 61.300 0.003 0.000 1.347 68 I CB -0.434 37.568 38.000 0.004 0.000 1.044 68 I HN 0.314 nan 8.210 nan 0.000 0.408 69 E N 0.924 121.124 120.200 -0.000 0.000 2.072 69 E HA -0.139 4.213 4.350 0.004 0.000 0.191 69 E C 2.318 178.910 176.600 -0.012 0.000 0.985 69 E CA 1.370 57.765 56.400 -0.008 0.000 0.801 69 E CB -0.382 29.314 29.700 -0.006 0.000 0.750 69 E HN 0.481 nan 8.360 nan 0.000 0.452 70 A N 1.475 124.293 122.820 -0.004 0.000 2.019 70 A HA -0.026 4.296 4.320 0.004 0.000 0.219 70 A C 2.359 179.933 177.584 -0.016 0.000 1.164 70 A CA 1.570 53.603 52.037 -0.007 0.000 0.644 70 A CB -0.445 18.558 19.000 0.005 0.000 0.805 70 A HN 0.236 nan 8.150 nan 0.000 0.449 71 A N 0.083 122.893 122.820 -0.017 0.000 2.076 71 A HA -0.168 4.154 4.320 0.004 0.000 0.220 71 A C 2.163 179.731 177.584 -0.025 0.000 1.160 71 A CA 1.444 53.467 52.037 -0.023 0.000 0.653 71 A CB -0.427 18.561 19.000 -0.020 0.000 0.801 71 A HN 0.605 nan 8.150 nan 0.000 0.455 72 R N -0.587 119.898 120.500 -0.024 0.000 2.092 72 R HA -0.000 4.342 4.340 0.004 0.000 0.231 72 R C 1.817 178.101 176.300 -0.027 0.000 1.119 72 R CA 1.542 57.626 56.100 -0.027 0.000 0.970 72 R CB -0.435 29.846 30.300 -0.032 0.000 0.864 72 R HN 0.552 nan 8.270 nan 0.000 0.440 73 I N 0.503 121.058 120.570 -0.027 0.000 2.394 73 I HA -0.187 3.986 4.170 0.004 0.000 0.251 73 I C 1.843 177.946 176.117 -0.025 0.000 1.136 73 I CA 1.418 62.705 61.300 -0.023 0.000 1.425 73 I CB -0.181 37.808 38.000 -0.018 0.000 1.079 73 I HN 0.282 nan 8.210 nan 0.000 0.425 74 T N -2.603 111.932 114.554 -0.031 0.000 3.145 74 T HA 0.246 4.599 4.350 0.004 0.000 0.255 74 T C 0.816 175.494 174.700 -0.038 0.000 1.039 74 T CA -0.475 61.601 62.100 -0.039 0.000 0.928 74 T CB -0.048 68.787 68.868 -0.055 0.000 1.029 74 T HN 0.243 nan 8.240 nan 0.000 0.554 75 R N 0.541 121.022 120.500 -0.031 0.000 3.525 75 R HA -0.188 4.154 4.340 0.004 0.000 0.276 75 R C 1.360 177.642 176.300 -0.030 0.000 1.116 75 R CA 0.436 56.520 56.100 -0.028 0.000 0.745 75 R CB -2.194 28.090 30.300 -0.026 0.000 1.185 75 R HN 0.881 nan 8.270 nan 0.000 0.454 76 G N -0.474 108.307 108.800 -0.032 0.000 2.234 76 G HA2 -0.355 3.607 3.960 0.004 0.000 0.260 76 G HA3 -0.355 3.607 3.960 0.004 0.000 0.260 76 G C -0.002 174.871 174.900 -0.045 0.000 0.987 76 G CA 0.478 45.558 45.100 -0.033 0.000 0.625 76 G HN 0.530 nan 8.290 nan 0.000 0.532 77 E N 0.357 120.523 120.200 -0.056 0.000 1.852 77 E HA 0.591 4.944 4.350 0.004 0.000 0.276 77 E C -0.072 176.459 176.600 -0.115 0.000 1.163 77 E CA 0.047 56.401 56.400 -0.077 0.000 1.117 77 E CB 0.482 30.139 29.700 -0.072 0.000 1.124 77 E HN 0.553 nan 8.360 nan 0.000 0.458 78 I N 0.752 121.251 120.570 -0.117 0.000 2.908 78 I HA 0.356 4.528 4.170 0.004 0.000 0.300 78 I C -1.374 174.669 176.117 -0.123 0.000 1.385 78 I CA -0.694 60.511 61.300 -0.158 0.000 1.004 78 I CB 1.826 39.770 38.000 -0.094 0.000 1.309 78 I HN 0.192 nan 8.210 nan 0.000 0.449 79 R N 4.908 125.316 120.500 -0.153 0.000 2.867 79 R HA 0.572 4.914 4.340 0.004 0.000 0.268 79 R C -2.740 173.651 176.300 0.151 0.000 1.014 79 R CA -1.844 54.260 56.100 0.007 0.000 0.946 79 R CB 1.806 32.132 30.300 0.044 0.000 1.208 79 R HN 0.263 nan 8.270 nan 0.000 0.477 80 P HA -0.085 nan 4.420 nan 0.000 0.265 80 P C 0.461 177.898 177.300 0.228 0.000 1.187 80 P CA 0.031 63.219 63.100 0.146 0.000 0.766 80 P CB 0.480 32.234 31.700 0.091 0.000 0.820 81 L N 4.275 125.593 121.223 0.158 0.000 2.187 81 L HA -0.178 4.165 4.340 0.004 0.000 0.213 81 L C 2.087 178.921 176.870 -0.061 0.000 1.100 81 L CA 2.048 56.918 54.840 0.049 0.000 0.765 81 L CB -1.488 40.585 42.059 0.023 0.000 0.904 81 L HN 0.429 nan 8.230 nan 0.000 0.437 82 A N -1.089 121.732 122.820 0.001 0.000 1.978 82 A HA -0.249 4.073 4.320 0.004 0.000 0.220 82 A C 2.091 179.660 177.584 -0.026 0.000 1.170 82 A CA 1.765 53.792 52.037 -0.017 0.000 0.636 82 A CB -0.498 18.508 19.000 0.011 0.000 0.810 82 A HN 0.688 nan 8.150 nan 0.000 0.448 83 Q N -0.356 119.459 119.800 0.025 0.000 2.444 83 Q HA 0.327 4.670 4.340 0.004 0.000 0.206 83 Q C 0.608 176.595 176.000 -0.022 0.000 0.948 83 Q CA 0.091 55.932 55.803 0.063 0.000 0.946 83 Q CB -0.152 28.683 28.738 0.162 0.000 1.027 83 Q HN 0.620 nan 8.270 nan 0.000 0.513 84 A N 1.589 124.176 122.820 -0.389 0.000 2.401 84 A HA 0.182 4.504 4.320 0.004 0.000 0.259 84 A C -0.538 176.857 177.584 -0.315 0.000 1.103 84 A CA -0.252 51.296 52.037 -0.814 0.000 0.789 84 A CB 0.441 18.590 19.000 -1.418 0.000 1.035 84 A HN 0.046 nan 8.150 nan 0.000 0.491 85 D N 1.914 122.209 120.400 -0.175 0.000 2.549 85 D HA 0.517 5.160 4.640 0.004 0.000 0.251 85 D C 0.842 177.117 176.300 -0.042 0.000 1.153 85 D CA 0.176 54.133 54.000 -0.071 0.000 0.861 85 D CB 1.694 42.486 40.800 -0.012 0.000 1.207 85 D HN 0.425 nan 8.370 nan 0.000 0.543 86 A N 3.477 126.277 122.820 -0.034 0.000 2.024 86 A HA -0.054 4.269 4.320 0.004 0.000 0.220 86 A C 1.955 179.550 177.584 0.019 0.000 1.164 86 A CA 1.925 53.962 52.037 0.000 0.000 0.643 86 A CB -0.415 18.595 19.000 0.017 0.000 0.806 86 A HN 0.631 nan 8.150 nan 0.000 0.451 87 A N -0.421 122.408 122.820 0.015 0.000 2.119 87 A HA -0.042 4.280 4.320 0.004 0.000 0.217 87 A C 1.570 179.171 177.584 0.028 0.000 1.153 87 A CA 1.221 53.270 52.037 0.021 0.000 0.692 87 A CB -0.282 18.728 19.000 0.016 0.000 0.799 87 A HN 0.652 nan 8.150 nan 0.000 0.458 88 E N -0.802 119.420 120.200 0.037 0.000 2.476 88 E HA 0.325 4.677 4.350 0.004 0.000 0.196 88 E C -0.710 175.930 176.600 0.066 0.000 1.029 88 E CA -0.159 56.272 56.400 0.051 0.000 0.896 88 E CB 0.252 29.992 29.700 0.067 0.000 1.012 88 E HN 0.507 nan 8.360 nan 0.000 0.475 89 L N 0.327 121.586 121.223 0.060 0.000 2.354 89 L HA 0.354 4.696 4.340 0.004 0.000 0.264 89 L C 0.442 177.345 176.870 0.055 0.000 1.008 89 L CA -0.699 54.183 54.840 0.071 0.000 0.819 89 L CB 2.008 44.120 42.059 0.088 0.000 1.339 89 L HN -0.123 nan 8.230 nan 0.000 0.420 90 D N 0.802 121.234 120.400 0.053 0.000 2.392 90 D HA 0.312 4.954 4.640 0.004 0.000 0.206 90 D C 0.179 176.508 176.300 0.049 0.000 1.046 90 D CA 0.506 54.532 54.000 0.043 0.000 0.865 90 D CB 1.637 42.457 40.800 0.034 0.000 0.969 90 D HN 0.534 nan 8.370 nan 0.000 0.509 91 A N 0.453 123.309 122.820 0.059 0.000 2.608 91 A HA 0.556 4.878 4.320 0.004 0.000 0.292 91 A C -2.213 175.415 177.584 0.073 0.000 1.066 91 A CA -0.598 51.479 52.037 0.066 0.000 0.676 91 A CB 1.483 20.516 19.000 0.054 0.000 1.277 91 A HN 0.036 nan 8.150 nan 0.000 0.413 92 L N 1.057 122.328 121.223 0.079 0.000 2.385 92 L HA 0.838 5.180 4.340 0.004 0.000 0.273 92 L C -1.351 175.524 176.870 0.008 0.000 0.990 92 L CA -0.304 54.570 54.840 0.058 0.000 0.821 92 L CB 1.414 43.521 42.059 0.080 0.000 1.279 92 L HN 0.627 nan 8.230 nan 0.000 0.412 93 I N 5.032 125.576 120.570 -0.043 0.000 2.545 93 I HA 0.502 4.674 4.170 0.004 0.000 0.292 93 I C -1.062 174.935 176.117 -0.201 0.000 1.040 93 I CA -0.938 60.300 61.300 -0.102 0.000 1.068 93 I CB 2.291 40.270 38.000 -0.035 0.000 1.251 93 I HN 0.205 nan 8.210 nan 0.000 0.424 94 V N 7.227 126.923 119.914 -0.365 0.000 2.325 94 V HA 0.320 4.443 4.120 0.004 0.000 0.280 94 V C -2.234 173.749 176.094 -0.184 0.000 1.016 94 V CA -1.566 60.511 62.300 -0.371 0.000 0.818 94 V CB 1.246 32.603 31.823 -0.777 0.000 1.019 94 V HN 0.550 nan 8.190 nan 0.000 0.434 95 P HA 0.265 nan 4.420 nan 0.000 0.271 95 P C 0.602 177.915 177.300 0.022 0.000 1.244 95 P CA 0.254 63.352 63.100 -0.004 0.000 0.793 95 P CB 0.767 32.477 31.700 0.016 0.000 0.984 96 G N -0.847 107.994 108.800 0.068 0.000 2.666 96 G HA2 0.567 4.529 3.960 0.004 0.000 0.207 96 G HA3 0.567 4.529 3.960 0.004 0.000 0.207 96 G C 0.016 174.985 174.900 0.116 0.000 1.481 96 G CA -0.264 44.894 45.100 0.097 0.000 1.071 96 G HN 0.845 nan 8.290 nan 0.000 0.572 97 G N -3.000 105.902 108.800 0.170 0.000 2.629 97 G HA2 0.042 4.005 3.960 0.004 0.000 0.686 97 G HA3 0.042 4.005 3.960 0.004 0.000 0.686 97 G C 0.100 175.207 174.900 0.346 0.000 1.232 97 G CA -0.026 45.213 45.100 0.232 0.000 0.803 97 G HN 0.522 nan 8.290 nan 0.000 0.638 98 F N 1.637 121.633 119.950 0.077 0.000 2.333 98 F HA 0.071 4.601 4.527 0.004 0.000 0.300 98 F C 2.829 178.685 175.800 0.094 0.000 1.083 98 F CA 1.839 59.902 58.000 0.104 0.000 1.395 98 F CB -0.720 38.360 39.000 0.133 0.000 1.056 98 F HN 0.720 nan 8.300 nan 0.000 0.529 99 G N -0.158 108.800 108.800 0.263 0.000 2.450 99 G HA2 -0.224 3.738 3.960 0.004 0.000 0.220 99 G HA3 -0.224 3.738 3.960 0.004 0.000 0.220 99 G C 1.948 176.929 174.900 0.135 0.000 1.130 99 G CA 0.885 46.084 45.100 0.166 0.000 0.760 99 G HN 0.448 nan 8.290 nan 0.000 0.557 100 A N 0.753 123.652 122.820 0.131 0.000 1.972 100 A HA 0.334 4.657 4.320 0.004 0.000 0.219 100 A C 2.523 180.173 177.584 0.110 0.000 1.169 100 A CA 2.086 54.184 52.037 0.103 0.000 0.635 100 A CB -0.372 18.682 19.000 0.090 0.000 0.810 100 A HN 0.854 nan 8.150 nan 0.000 0.446 101 A N -1.883 121.017 122.820 0.132 0.000 2.308 101 A HA 0.329 4.651 4.320 0.004 0.000 0.217 101 A C 1.669 179.345 177.584 0.152 0.000 1.216 101 A CA 0.676 52.816 52.037 0.173 0.000 0.864 101 A CB 0.065 19.183 19.000 0.197 0.000 0.902 101 A HN 0.467 nan 8.150 nan 0.000 0.499 102 K N -1.284 119.197 120.400 0.135 0.000 2.424 102 K HA 0.149 4.471 4.320 0.004 0.000 0.200 102 K C 0.654 177.309 176.600 0.091 0.000 1.279 102 K CA 0.293 56.649 56.287 0.115 0.000 0.918 102 K CB 0.317 32.900 32.500 0.139 0.000 1.287 102 K HN 0.238 nan 8.250 nan 0.000 0.502 103 N N 0.460 119.214 118.700 0.091 0.000 2.397 103 N HA 0.124 4.867 4.740 0.004 0.000 0.190 103 N C 1.524 177.072 175.510 0.063 0.000 1.099 103 N CA 0.487 53.580 53.050 0.071 0.000 0.876 103 N CB 0.707 39.235 38.487 0.069 0.000 1.143 103 N HN 0.030 nan 8.380 nan 0.000 0.468 104 L N 0.429 121.695 121.223 0.071 0.000 2.477 104 L HA 0.196 4.538 4.340 0.004 0.000 0.220 104 L C 0.608 177.517 176.870 0.064 0.000 1.106 104 L CA 0.192 55.070 54.840 0.063 0.000 0.851 104 L CB 0.005 42.103 42.059 0.065 0.000 0.994 104 L HN 0.071 nan 8.230 nan 0.000 0.462 105 S N -1.206 114.541 115.700 0.077 0.000 2.661 105 S HA 0.263 4.735 4.470 0.004 0.000 0.268 105 S C -0.738 173.919 174.600 0.095 0.000 1.162 105 S CA -0.713 57.536 58.200 0.082 0.000 0.817 105 S CB 1.162 64.424 63.200 0.103 0.000 1.141 105 S HN 0.156 nan 8.310 nan 0.000 0.477 106 N N -0.024 118.731 118.700 0.092 0.000 2.401 106 N HA 0.222 4.964 4.740 0.004 0.000 0.264 106 N C 0.277 175.833 175.510 0.076 0.000 1.238 106 N CA -0.714 52.377 53.050 0.070 0.000 0.889 106 N CB -0.483 38.023 38.487 0.032 0.000 1.196 106 N HN 0.499 nan 8.380 nan 0.000 0.511 107 F N 1.806 121.751 119.950 -0.008 0.000 2.154 107 F HA -0.116 4.413 4.527 0.003 0.000 0.301 107 F C 2.110 177.891 175.800 -0.032 0.000 1.087 107 F CA 1.486 59.473 58.000 -0.021 0.000 1.274 107 F CB -0.129 38.858 39.000 -0.022 0.000 1.009 107 F HN 0.243 nan 8.300 nan 0.000 0.485 108 A N -0.747 122.071 122.820 -0.003 0.000 2.019 108 A HA -0.158 4.164 4.320 0.004 0.000 0.219 108 A C 2.223 179.711 177.584 -0.161 0.000 1.164 108 A CA 2.025 54.007 52.037 -0.092 0.000 0.644 108 A CB -0.986 18.021 19.000 0.012 0.000 0.805 108 A HN 0.504 nan 8.150 nan 0.000 0.449 109 S N -2.014 113.608 115.700 -0.129 0.000 2.524 109 S HA 0.318 4.790 4.470 0.004 0.000 0.222 109 S C 1.298 175.811 174.600 -0.144 0.000 1.040 109 S CA 0.238 58.370 58.200 -0.113 0.000 0.915 109 S CB -0.101 63.067 63.200 -0.053 0.000 0.831 109 S HN 0.349 nan 8.310 nan 0.000 0.492 110 L N 0.888 122.005 121.223 -0.177 0.000 2.701 110 L HA 0.381 4.723 4.340 0.004 0.000 0.238 110 L C 1.774 178.501 176.870 -0.239 0.000 1.106 110 L CA 0.310 55.056 54.840 -0.157 0.000 0.898 110 L CB -0.448 41.565 42.059 -0.078 0.000 1.188 110 L HN 0.573 nan 8.230 nan 0.000 0.508 111 G N 1.684 110.182 108.800 -0.504 0.000 2.591 111 G HA2 -0.447 3.515 3.960 0.004 0.000 0.298 111 G HA3 -0.447 3.515 3.960 0.004 0.000 0.298 111 G C 0.959 175.746 174.900 -0.187 0.000 1.195 111 G CA 0.807 45.510 45.100 -0.661 0.000 0.989 111 G HN 0.406 nan 8.290 nan 0.000 0.551 112 S N 0.388 116.060 115.700 -0.047 0.000 2.547 112 S HA 0.126 4.598 4.470 0.004 0.000 0.235 112 S C 1.320 175.934 174.600 0.023 0.000 0.980 112 S CA 1.873 60.103 58.200 0.051 0.000 0.941 112 S CB 0.199 63.416 63.200 0.029 0.000 0.763 112 S HN 0.572 nan 8.310 nan 0.000 0.532 113 E N 1.168 121.361 120.200 -0.012 0.000 2.501 113 E HA 0.174 4.527 4.350 0.004 0.000 0.201 113 E C 1.019 177.618 176.600 -0.002 0.000 1.016 113 E CA -0.060 56.334 56.400 -0.011 0.000 0.920 113 E CB -0.116 29.567 29.700 -0.028 0.000 1.023 113 E HN 0.777 nan 8.360 nan 0.000 0.474 114 C N 1.153 120.467 119.300 0.023 0.000 2.639 114 C HA 0.647 5.110 4.460 0.004 0.000 0.360 114 C C 0.956 175.968 174.990 0.038 0.000 1.351 114 C CA -0.508 58.535 59.018 0.042 0.000 2.408 114 C CB 0.263 28.076 27.740 0.121 0.000 2.517 114 C HN 0.307 nan 8.230 nan 0.000 0.696 115 T N -0.667 113.906 114.554 0.032 0.000 2.907 115 T HA 0.668 5.021 4.350 0.004 0.000 0.292 115 T C -0.731 173.981 174.700 0.020 0.000 1.043 115 T CA -0.653 61.454 62.100 0.013 0.000 1.003 115 T CB 1.166 70.035 68.868 0.002 0.000 1.084 115 T HN 0.854 nan 8.240 nan 0.000 0.483 116 V N 1.826 121.739 119.914 -0.001 0.000 2.612 116 V HA 0.349 4.471 4.120 0.004 0.000 0.301 116 V C 0.588 176.680 176.094 -0.002 0.000 1.046 116 V CA -0.946 61.355 62.300 0.001 0.000 0.946 116 V CB 1.601 33.408 31.823 -0.026 0.000 1.003 116 V HN 1.097 nan 8.190 nan 0.000 0.459 117 D N 2.820 123.226 120.400 0.011 0.000 2.586 117 D HA -0.051 4.592 4.640 0.004 0.000 0.234 117 D C 1.192 177.486 176.300 -0.011 0.000 1.132 117 D CA 0.256 54.260 54.000 0.007 0.000 0.860 117 D CB 0.704 41.513 40.800 0.016 0.000 1.159 117 D HN 0.466 nan 8.370 nan 0.000 0.490 118 R N 2.941 123.433 120.500 -0.013 0.000 2.096 118 R HA -0.150 4.192 4.340 0.004 0.000 0.235 118 R C 1.979 178.262 176.300 -0.029 0.000 1.127 118 R CA 1.365 57.451 56.100 -0.024 0.000 0.968 118 R CB 0.045 30.334 30.300 -0.018 0.000 0.861 118 R HN 0.623 nan 8.270 nan 0.000 0.440 119 E N 0.536 120.722 120.200 -0.024 0.000 2.106 119 E HA -0.192 4.160 4.350 0.004 0.000 0.192 119 E C 1.884 178.458 176.600 -0.044 0.000 0.984 119 E CA 0.819 57.197 56.400 -0.036 0.000 0.806 119 E CB -0.083 29.596 29.700 -0.034 0.000 0.750 119 E HN 0.106 nan 8.360 nan 0.000 0.458 120 L N 1.795 123.002 121.223 -0.028 0.000 2.056 120 L HA -0.147 4.195 4.340 0.004 0.000 0.207 120 L C 2.193 179.047 176.870 -0.027 0.000 1.078 120 L CA 1.880 56.709 54.840 -0.018 0.000 0.749 120 L CB -0.351 41.715 42.059 0.012 0.000 0.901 120 L HN -0.110 nan 8.230 nan 0.000 0.433 121 K N -0.639 119.730 120.400 -0.053 0.000 2.063 121 K HA -0.173 4.149 4.320 0.004 0.000 0.208 121 K C 1.976 178.511 176.600 -0.108 0.000 1.048 121 K CA 1.476 57.696 56.287 -0.112 0.000 0.928 121 K CB -0.253 32.176 32.500 -0.118 0.000 0.713 121 K HN 0.449 nan 8.250 nan 0.000 0.442 122 A N 1.070 123.851 122.820 -0.065 0.000 1.898 122 A HA -0.131 4.191 4.320 0.004 0.000 0.216 122 A C 2.041 179.611 177.584 -0.024 0.000 1.181 122 A CA 1.279 53.291 52.037 -0.043 0.000 0.620 122 A CB -0.583 18.397 19.000 -0.034 0.000 0.819 122 A HN 0.389 nan 8.150 nan 0.000 0.442 123 L N -0.197 121.007 121.223 -0.033 0.000 2.017 123 L HA -0.054 4.288 4.340 0.004 0.000 0.208 123 L C 2.685 179.579 176.870 0.041 0.000 1.073 123 L CA 2.277 57.105 54.840 -0.022 0.000 0.745 123 L CB -0.738 41.279 42.059 -0.070 0.000 0.894 123 L HN 0.326 nan 8.230 nan 0.000 0.432 124 A N -1.272 121.582 122.820 0.057 0.000 1.933 124 A HA -0.245 4.078 4.320 0.004 0.000 0.218 124 A C 2.198 179.928 177.584 0.243 0.000 1.175 124 A CA 1.777 53.919 52.037 0.175 0.000 0.628 124 A CB -0.580 18.526 19.000 0.176 0.000 0.814 124 A HN 0.671 nan 8.150 nan 0.000 0.444 125 Q N -0.237 119.600 119.800 0.062 0.000 2.084 125 Q HA 0.024 4.366 4.340 0.004 0.000 0.202 125 Q C 1.497 177.647 176.000 0.250 0.000 0.978 125 Q CA 0.635 56.543 55.803 0.177 0.000 0.844 125 Q CB -0.458 28.288 28.738 0.014 0.000 0.898 125 Q HN 0.694 nan 8.270 nan 0.000 0.426 129 Q N 0.987 120.858 119.800 0.118 0.000 2.230 129 Q HA 0.187 4.529 4.340 0.004 0.000 0.202 129 Q C 1.839 177.814 176.000 -0.041 0.000 0.963 129 Q CA 1.153 56.969 55.803 0.022 0.000 0.866 129 Q CB -0.145 28.656 28.738 0.104 0.000 0.931 129 Q HN 0.478 nan 8.270 nan 0.000 0.452 130 A N -0.032 122.780 122.820 -0.014 0.000 2.251 130 A HA 0.393 4.716 4.320 0.004 0.000 0.209 130 A C 1.314 178.869 177.584 -0.048 0.000 1.187 130 A CA 0.676 52.701 52.037 -0.019 0.000 0.823 130 A CB -0.213 18.794 19.000 0.012 0.000 0.846 130 A HN 0.364 nan 8.150 nan 0.000 0.486 131 G N -0.123 108.616 108.800 -0.102 0.000 2.198 131 G HA2 -0.254 3.708 3.960 0.004 0.000 0.257 131 G HA3 -0.254 3.708 3.960 0.004 0.000 0.257 131 G C -0.047 174.826 174.900 -0.045 0.000 1.042 131 G CA 0.554 45.587 45.100 -0.113 0.000 0.791 131 G HN 0.595 nan 8.290 nan 0.000 0.502 132 K N 1.051 121.449 120.400 -0.005 0.000 2.138 132 K HA 0.526 4.848 4.320 0.004 0.000 0.263 132 K C -2.130 174.509 176.600 0.065 0.000 0.965 132 K CA -1.921 54.386 56.287 0.034 0.000 0.868 132 K CB 2.052 34.583 32.500 0.051 0.000 1.083 132 K HN 0.095 nan 8.250 nan 0.000 0.443 133 P HA 0.161 nan 4.420 nan 0.000 0.275 133 P C -0.890 176.487 177.300 0.128 0.000 1.228 133 P CA -0.171 62.980 63.100 0.085 0.000 0.786 133 P CB 0.824 32.560 31.700 0.061 0.000 0.927 134 L N 1.553 122.880 121.223 0.172 0.000 2.362 134 L HA 0.726 5.068 4.340 0.004 0.000 0.271 134 L C 0.643 177.675 176.870 0.269 0.000 1.002 134 L CA -0.709 54.290 54.840 0.265 0.000 0.818 134 L CB 2.374 44.695 42.059 0.437 0.000 1.298 134 L HN 0.484 nan 8.230 nan 0.000 0.420 135 G N 1.814 110.754 108.800 0.234 0.000 2.683 135 G HA2 0.685 4.648 3.960 0.004 0.000 0.299 135 G HA3 0.685 4.648 3.960 0.004 0.000 0.299 135 G C -1.471 173.519 174.900 0.149 0.000 1.432 135 G CA -0.107 45.110 45.100 0.195 0.000 0.978 135 G HN 0.229 nan 8.290 nan 0.000 0.513 140 A N 1.488 124.341 122.820 0.055 0.000 1.940 140 A HA 0.006 4.328 4.320 0.004 0.000 0.219 140 A C -0.330 177.366 177.584 0.188 0.000 1.176 140 A CA 2.198 54.328 52.037 0.155 0.000 0.631 140 A CB -1.771 17.360 19.000 0.219 0.000 0.814 140 A HN 0.411 nan 8.150 nan 0.000 0.446 141 P HA -0.007 nan 4.420 nan 0.000 0.221 141 P C 0.887 178.072 177.300 -0.191 0.000 1.145 141 P CA 1.202 64.264 63.100 -0.063 0.000 0.795 141 P CB -0.149 31.542 31.700 -0.016 0.000 0.775 145 P HA -0.079 nan 4.420 nan 0.000 0.230 145 P C 0.928 178.148 177.300 -0.134 0.000 1.158 145 P CA 1.074 64.094 63.100 -0.133 0.000 0.769 145 P CB 0.115 31.763 31.700 -0.086 0.000 0.807 146 K N -1.357 118.961 120.400 -0.137 0.000 2.361 146 K HA 0.239 4.561 4.320 0.004 0.000 0.194 146 K C 1.709 178.186 176.600 -0.204 0.000 1.032 146 K CA 0.313 56.524 56.287 -0.126 0.000 1.048 146 K CB 0.022 32.482 32.500 -0.066 0.000 0.842 146 K HN 0.278 nan 8.250 nan 0.000 0.526 147 I N -0.391 119.985 120.570 -0.324 0.000 2.628 147 I HA -0.018 4.154 4.170 0.004 0.000 0.255 147 I C 0.019 175.661 176.117 -0.792 0.000 1.119 147 I CA 0.458 61.419 61.300 -0.565 0.000 1.448 147 I CB 0.280 37.823 38.000 -0.762 0.000 1.133 147 I HN -0.156 nan 8.210 nan 0.000 0.438 148 F N 0.877 120.586 119.950 -0.402 0.000 2.411 148 F HA 0.239 4.769 4.527 0.005 0.000 0.352 148 F C 0.327 175.736 175.800 -0.651 0.000 1.123 148 F CA -1.031 56.541 58.000 -0.715 0.000 1.044 148 F CB 0.583 38.784 39.000 -1.331 0.000 1.135 148 F HN -0.181 nan 8.300 nan 0.000 0.461 149 D N 5.414 125.671 120.400 -0.237 0.000 2.896 149 D HA 0.230 4.872 4.640 0.004 0.000 0.240 149 D C -1.213 175.150 176.300 0.105 0.000 1.193 149 D CA 0.163 54.127 54.000 -0.061 0.000 0.983 149 D CB -0.606 40.215 40.800 0.034 0.000 1.074 149 D HN 0.269 nan 8.370 nan 0.000 0.496 150 F N -1.641 118.332 119.950 0.038 0.000 2.725 150 F HA 0.481 5.011 4.527 0.004 0.000 0.311 150 F C -3.023 172.773 175.800 -0.007 0.000 1.121 150 F CA -2.097 55.909 58.000 0.010 0.000 0.978 150 F CB -0.106 38.893 39.000 -0.002 0.000 1.274 150 F HN -0.253 nan 8.300 nan 0.000 0.440 151 P HA 0.522 nan 4.420 nan 0.000 0.271 151 P C -1.115 176.252 177.300 0.112 0.000 1.218 151 P CA -0.115 63.040 63.100 0.091 0.000 0.780 151 P CB 1.077 32.824 31.700 0.078 0.000 0.901 152 L N 2.017 123.249 121.223 0.016 0.000 2.422 152 L HA 0.496 4.839 4.340 0.004 0.000 0.264 152 L C 0.451 177.310 176.870 -0.018 0.000 0.984 152 L CA -1.083 53.755 54.840 -0.003 0.000 0.819 152 L CB 2.380 44.390 42.059 -0.082 0.000 1.330 152 L HN 0.368 nan 8.230 nan 0.000 0.410 153 R N 3.094 123.582 120.500 -0.019 0.000 2.265 153 R HA 0.769 5.111 4.340 0.004 0.000 0.314 153 R C -1.351 174.917 176.300 -0.053 0.000 1.053 153 R CA -0.463 55.616 56.100 -0.034 0.000 0.931 153 R CB 0.481 30.761 30.300 -0.034 0.000 1.024 153 R HN 0.476 nan 8.270 nan 0.000 0.457 154 L N 0.718 121.902 121.223 -0.065 0.000 2.389 154 L HA 0.697 5.039 4.340 0.004 0.000 0.249 154 L C -0.396 176.401 176.870 -0.122 0.000 1.083 154 L CA -1.158 53.643 54.840 -0.065 0.000 0.876 154 L CB 2.357 44.390 42.059 -0.043 0.000 1.489 154 L HN 0.702 nan 8.230 nan 0.000 0.412 155 T N -0.198 114.318 114.554 -0.063 0.000 2.932 155 T HA 0.635 4.987 4.350 0.004 0.000 0.318 155 T C -0.873 173.903 174.700 0.126 0.000 1.265 155 T CA -0.252 61.796 62.100 -0.086 0.000 1.036 155 T CB 1.507 70.283 68.868 -0.154 0.000 1.209 155 T HN 0.575 nan 8.240 nan 0.000 0.484 156 I N 1.101 121.869 120.570 0.330 0.000 4.225 156 I HA 0.764 4.937 4.170 0.004 0.000 0.327 156 I C 1.050 177.263 176.117 0.161 0.000 1.422 156 I CA 0.332 61.736 61.300 0.173 0.000 1.150 156 I CB 0.381 38.425 38.000 0.073 0.000 1.192 156 I HN 1.025 nan 8.210 nan 0.000 0.440 157 G N 2.045 110.968 108.800 0.205 0.000 2.785 157 G HA2 -0.185 3.778 3.960 0.004 0.000 0.218 157 G HA3 -0.185 3.778 3.960 0.004 0.000 0.218 157 G C 0.618 175.633 174.900 0.192 0.000 1.251 157 G CA 0.558 45.739 45.100 0.136 0.000 1.129 157 G HN 0.668 nan 8.290 nan 0.000 0.573 158 T N -1.694 112.938 114.554 0.130 0.000 3.058 158 T HA 0.424 4.777 4.350 0.004 0.000 0.278 158 T C 0.270 175.003 174.700 0.055 0.000 0.974 158 T CA 1.136 63.308 62.100 0.120 0.000 0.893 158 T CB 0.660 69.573 68.868 0.075 0.000 1.138 158 T HN 0.632 nan 8.240 nan 0.000 0.529 159 D N 1.416 121.828 120.400 0.020 0.000 2.451 159 D HA 0.140 4.782 4.640 0.004 0.000 0.254 159 D C 1.191 177.453 176.300 -0.064 0.000 1.204 159 D CA 0.025 54.017 54.000 -0.013 0.000 0.896 159 D CB 0.203 40.997 40.800 -0.011 0.000 1.136 159 D HN 0.290 nan 8.370 nan 0.000 0.499 160 I N 2.788 123.337 120.570 -0.035 0.000 2.226 160 I HA -0.226 3.946 4.170 0.004 0.000 0.245 160 I C 1.518 177.602 176.117 -0.056 0.000 1.100 160 I CA 0.831 62.105 61.300 -0.043 0.000 1.374 160 I CB -0.142 37.849 38.000 -0.014 0.000 1.057 160 I HN 0.440 nan 8.210 nan 0.000 0.413 161 D N 0.525 120.903 120.400 -0.037 0.000 2.097 161 D HA -0.129 4.514 4.640 0.004 0.000 0.197 161 D C 2.275 178.556 176.300 -0.033 0.000 0.984 161 D CA 1.623 55.606 54.000 -0.029 0.000 0.826 161 D CB -0.499 40.291 40.800 -0.018 0.000 0.973 161 D HN 0.247 nan 8.370 nan 0.000 0.460 162 T N 0.634 115.165 114.554 -0.038 0.000 2.746 162 T HA -0.111 4.242 4.350 0.004 0.000 0.267 162 T C 2.049 176.679 174.700 -0.117 0.000 1.039 162 T CA 1.458 63.546 62.100 -0.020 0.000 1.142 162 T CB -0.392 68.466 68.868 -0.016 0.000 0.866 162 T HN 0.189 nan 8.240 nan 0.000 0.444 163 A N 1.511 124.167 122.820 -0.273 0.000 1.908 163 A HA -0.173 4.149 4.320 0.004 0.000 0.218 163 A C 2.243 179.715 177.584 -0.188 0.000 1.181 163 A CA 1.985 53.729 52.037 -0.488 0.000 0.627 163 A CB -0.653 17.982 19.000 -0.608 0.000 0.818 163 A HN 0.431 nan 8.150 nan 0.000 0.445 164 E N -0.208 119.933 120.200 -0.098 0.000 2.051 164 E HA -0.125 4.228 4.350 0.004 0.000 0.192 164 E C 1.915 178.509 176.600 -0.009 0.000 0.991 164 E CA 1.504 57.882 56.400 -0.036 0.000 0.799 164 E CB -0.375 29.310 29.700 -0.025 0.000 0.748 164 E HN 0.297 nan 8.360 nan 0.000 0.449 165 V N 0.709 120.629 119.914 0.010 0.000 2.407 165 V HA -0.234 3.888 4.120 0.004 0.000 0.248 165 V C 2.339 178.476 176.094 0.072 0.000 1.055 165 V CA 1.233 63.571 62.300 0.063 0.000 1.049 165 V CB -0.474 31.436 31.823 0.145 0.000 0.662 165 V HN 0.321 nan 8.190 nan 0.000 0.455 166 L N -0.157 121.085 121.223 0.032 0.000 2.056 166 L HA -0.117 4.226 4.340 0.004 0.000 0.207 166 L C 2.666 179.549 176.870 0.022 0.000 1.078 166 L CA 1.873 56.722 54.840 0.014 0.000 0.749 166 L CB -1.182 40.871 42.059 -0.009 0.000 0.901 166 L HN 0.463 nan 8.230 nan 0.000 0.433 167 E N -0.388 119.825 120.200 0.022 0.000 2.106 167 E HA -0.120 4.232 4.350 0.004 0.000 0.192 167 E C 0.814 177.426 176.600 0.020 0.000 0.984 167 E CA 0.294 56.711 56.400 0.028 0.000 0.806 167 E CB 0.157 29.875 29.700 0.029 0.000 0.750 167 E HN 0.486 nan 8.360 nan 0.000 0.458 171 A N 0.362 123.183 122.820 0.002 0.000 2.271 171 A HA 0.734 5.057 4.320 0.004 0.000 0.288 171 A C 0.026 177.626 177.584 0.028 0.000 1.094 171 A CA -0.310 51.730 52.037 0.004 0.000 0.828 171 A CB 0.794 19.791 19.000 -0.004 0.000 1.091 171 A HN 0.213 nan 8.150 nan 0.000 0.493 172 E N 1.200 121.415 120.200 0.024 0.000 2.035 172 E HA 0.118 4.471 4.350 0.004 0.000 0.271 172 E C -0.727 175.893 176.600 0.035 0.000 0.953 172 E CA -0.390 56.028 56.400 0.029 0.000 0.777 172 E CB 0.176 29.881 29.700 0.009 0.000 1.104 172 E HN 0.769 nan 8.360 nan 0.000 0.408 173 H N 4.251 123.314 119.070 -0.011 0.000 2.646 173 H HA 0.213 4.771 4.556 0.004 0.000 0.325 173 H C -1.115 174.209 175.328 -0.007 0.000 1.075 173 H CA -0.248 55.793 56.048 -0.012 0.000 1.421 173 H CB 0.980 30.737 29.762 -0.009 0.000 1.461 173 H HN 0.241 nan 8.280 nan 0.000 0.525 174 V N 8.419 127.942 119.914 -0.651 0.000 2.350 174 V HA 0.201 4.323 4.120 0.004 0.000 0.285 174 V C -2.192 173.602 176.094 -0.500 0.000 1.014 174 V CA -1.871 60.190 62.300 -0.398 0.000 0.831 174 V CB 1.168 32.857 31.823 -0.223 0.000 1.000 174 V HN 0.763 nan 8.190 nan 0.000 0.433 175 P HA 0.125 nan 4.420 nan 0.000 0.265 175 P C -0.509 176.754 177.300 -0.061 0.000 1.193 175 P CA 0.139 63.210 63.100 -0.048 0.000 0.765 175 P CB 0.443 32.167 31.700 0.039 0.000 0.823 176 C N 5.869 125.157 119.300 -0.020 0.000 2.782 176 C HA 0.632 5.094 4.460 0.004 0.000 0.328 176 C C -2.627 172.368 174.990 0.009 0.000 1.145 176 C CA -2.175 56.832 59.018 -0.018 0.000 1.358 176 C CB 1.458 29.174 27.740 -0.040 0.000 1.841 176 C HN 0.477 nan 8.230 nan 0.000 0.477 177 P HA 0.151 nan 4.420 nan 0.000 0.276 177 P C 0.768 178.068 177.300 0.001 0.000 1.261 177 P CA 0.018 63.123 63.100 0.007 0.000 0.800 177 P CB 0.853 32.555 31.700 0.003 0.000 1.066 178 V N 0.662 120.573 119.914 -0.005 0.000 2.594 178 V HA -0.179 3.943 4.120 0.004 0.000 0.253 178 V C 1.255 177.334 176.094 -0.025 0.000 1.069 178 V CA 2.638 64.925 62.300 -0.021 0.000 1.082 178 V CB -1.239 30.560 31.823 -0.039 0.000 0.680 178 V HN 0.657 nan 8.190 nan 0.000 0.469 179 D N -1.556 118.833 120.400 -0.018 0.000 2.336 179 D HA 0.124 4.767 4.640 0.004 0.000 0.228 179 D C 0.262 176.555 176.300 -0.011 0.000 1.120 179 D CA -0.029 53.961 54.000 -0.017 0.000 0.839 179 D CB 0.061 40.852 40.800 -0.015 0.000 0.932 179 D HN 0.461 nan 8.370 nan 0.000 0.509 180 D N 0.035 120.430 120.400 -0.010 0.000 2.614 180 D HA 0.530 5.172 4.640 0.004 0.000 0.264 180 D C -0.491 175.805 176.300 -0.006 0.000 1.092 180 D CA -0.788 53.207 54.000 -0.008 0.000 1.071 180 D CB 2.286 43.080 40.800 -0.010 0.000 1.443 180 D HN 0.116 nan 8.370 nan 0.000 0.528 181 I N -2.271 118.295 120.570 -0.006 0.000 3.145 181 I HA 0.744 4.917 4.170 0.004 0.000 0.313 181 I C -1.129 174.979 176.117 -0.014 0.000 1.122 181 I CA -0.980 60.318 61.300 -0.003 0.000 0.987 181 I CB 2.193 40.196 38.000 0.006 0.000 1.236 181 I HN 0.030 nan 8.210 nan 0.000 0.453 182 V N 3.436 123.340 119.914 -0.016 0.000 2.540 182 V HA 0.550 4.673 4.120 0.004 0.000 0.302 182 V C -0.353 175.731 176.094 -0.016 0.000 1.035 182 V CA -0.563 61.718 62.300 -0.031 0.000 0.873 182 V CB 1.960 33.745 31.823 -0.063 0.000 0.992 182 V HN 0.566 nan 8.190 nan 0.000 0.428 183 V N 3.219 123.123 119.914 -0.016 0.000 2.540 183 V HA 0.437 4.559 4.120 0.004 0.000 0.302 183 V C -0.356 175.731 176.094 -0.013 0.000 1.035 183 V CA -0.622 61.674 62.300 -0.006 0.000 0.873 183 V CB 2.087 33.910 31.823 -0.001 0.000 0.992 183 V HN 0.900 nan 8.190 nan 0.000 0.428 184 D N 3.821 124.215 120.400 -0.010 0.000 2.479 184 D HA 0.150 4.792 4.640 0.004 0.000 0.218 184 D C 1.035 177.332 176.300 -0.005 0.000 1.131 184 D CA -0.265 53.728 54.000 -0.011 0.000 0.916 184 D CB 1.042 41.833 40.800 -0.015 0.000 1.022 184 D HN 0.577 nan 8.370 nan 0.000 0.515 185 E N 2.290 122.485 120.200 -0.008 0.000 2.097 185 E HA -0.202 4.150 4.350 0.004 0.000 0.196 185 E C 0.851 177.443 176.600 -0.013 0.000 1.000 185 E CA 1.203 57.598 56.400 -0.009 0.000 0.804 185 E CB 0.207 29.901 29.700 -0.011 0.000 0.740 185 E HN 0.556 nan 8.360 nan 0.000 0.454 186 D N 0.402 120.793 120.400 -0.016 0.000 2.178 186 D HA -0.062 4.581 4.640 0.004 0.000 0.202 186 D C 1.265 177.552 176.300 -0.023 0.000 0.974 186 D CA 0.697 54.680 54.000 -0.029 0.000 0.841 186 D CB -0.141 40.637 40.800 -0.037 0.000 0.953 186 D HN 0.126 nan 8.370 nan 0.000 0.478 187 N N 0.256 118.963 118.700 0.011 0.000 2.236 187 N HA 0.041 4.783 4.740 0.004 0.000 0.196 187 N C -0.332 175.216 175.510 0.063 0.000 1.114 187 N CA 0.037 53.134 53.050 0.078 0.000 0.859 187 N CB 0.753 39.301 38.487 0.101 0.000 0.982 187 N HN 0.094 nan 8.380 nan 0.000 0.493 188 K N 0.891 121.305 120.400 0.023 0.000 3.148 188 K HA -0.151 4.172 4.320 0.004 0.000 0.267 188 K C -0.835 175.794 176.600 0.048 0.000 0.996 188 K CA 0.510 56.814 56.287 0.028 0.000 0.737 188 K CB -1.416 31.098 32.500 0.023 0.000 1.308 188 K HN 0.297 nan 8.250 nan 0.000 0.470 189 I N 1.026 121.613 120.570 0.028 0.000 2.389 189 I HA 0.242 4.414 4.170 0.004 0.000 0.288 189 I C 0.091 176.233 176.117 0.042 0.000 0.999 189 I CA -1.155 60.167 61.300 0.036 0.000 1.129 189 I CB 1.778 39.751 38.000 -0.045 0.000 1.288 189 I HN -0.202 nan 8.210 nan 0.000 0.444 190 V N 4.957 124.922 119.914 0.084 0.000 2.417 190 V HA 0.571 4.693 4.120 0.004 0.000 0.291 190 V C 0.140 176.291 176.094 0.096 0.000 1.024 190 V CA -0.416 61.926 62.300 0.069 0.000 0.861 190 V CB 1.746 33.608 31.823 0.065 0.000 0.985 190 V HN 0.857 nan 8.190 nan 0.000 0.436 191 T N 0.349 114.939 114.554 0.061 0.000 2.906 191 T HA 0.770 5.122 4.350 0.004 0.000 0.295 191 T C -0.533 174.194 174.700 0.046 0.000 1.061 191 T CA -0.762 61.382 62.100 0.074 0.000 1.000 191 T CB 2.117 71.015 68.868 0.051 0.000 1.103 191 T HN 0.635 nan 8.240 nan 0.000 0.486 192 T N 1.314 115.902 114.554 0.056 0.000 2.923 192 T HA 0.573 4.925 4.350 0.004 0.000 0.311 192 T C -2.137 172.590 174.700 0.044 0.000 1.183 192 T CA -1.463 60.658 62.100 0.036 0.000 1.020 192 T CB 1.646 70.530 68.868 0.027 0.000 1.165 192 T HN 0.395 nan 8.240 nan 0.000 0.482 193 P HA 0.179 nan 4.420 nan 0.000 0.220 193 P C 1.112 178.437 177.300 0.042 0.000 1.152 193 P CA 1.380 64.508 63.100 0.046 0.000 0.812 193 P CB -0.118 31.607 31.700 0.042 0.000 0.792 194 A N -1.796 121.026 122.820 0.004 0.000 5.318 194 A HA -0.306 4.016 4.320 0.004 0.000 0.329 194 A C 0.532 178.075 177.584 -0.068 0.000 1.789 194 A CA 1.387 53.400 52.037 -0.040 0.000 0.711 194 A CB -2.397 16.624 19.000 0.035 0.000 1.398 194 A HN 0.168 nan 8.150 nan 0.000 0.392 198 A N 0.754 123.539 122.820 -0.058 0.000 2.540 198 A HA 0.172 4.494 4.320 0.004 0.000 0.239 198 A C 0.911 178.496 177.584 0.002 0.000 1.061 198 A CA 0.460 52.405 52.037 -0.153 0.000 0.758 198 A CB 0.346 19.012 19.000 -0.557 0.000 0.991 198 A HN 0.308 nan 8.150 nan 0.000 0.502 199 Q N 0.473 120.285 119.800 0.021 0.000 2.384 199 Q HA 0.090 4.432 4.340 0.004 0.000 0.207 199 Q C -0.339 175.736 176.000 0.126 0.000 0.904 199 Q CA 0.837 56.693 55.803 0.089 0.000 0.933 199 Q CB 0.099 28.871 28.738 0.057 0.000 1.077 199 Q HN 1.009 nan 8.270 nan 0.000 0.522 200 N N -2.140 116.618 118.700 0.097 0.000 3.020 200 N HA 0.147 4.889 4.740 0.004 0.000 0.248 200 N C 0.033 175.605 175.510 0.102 0.000 1.480 200 N CA -0.628 52.509 53.050 0.145 0.000 0.874 200 N CB 0.147 38.687 38.487 0.088 0.000 1.433 200 N HN -0.121 nan 8.380 nan 0.000 0.530 201 I N -0.390 120.284 120.570 0.174 0.000 2.394 201 I HA -0.095 4.078 4.170 0.004 0.000 0.251 201 I C 1.943 178.063 176.117 0.005 0.000 1.136 201 I CA 1.559 62.938 61.300 0.133 0.000 1.425 201 I CB -0.272 37.762 38.000 0.056 0.000 1.079 201 I HN 0.766 nan 8.210 nan 0.000 0.425 202 A N 0.191 123.010 122.820 -0.003 0.000 1.933 202 A HA -0.240 4.082 4.320 0.004 0.000 0.218 202 A C 2.157 179.717 177.584 -0.040 0.000 1.175 202 A CA 1.776 53.802 52.037 -0.020 0.000 0.628 202 A CB -0.612 18.383 19.000 -0.010 0.000 0.814 202 A HN 0.537 nan 8.150 nan 0.000 0.444 203 E N -0.321 119.846 120.200 -0.055 0.000 2.051 203 E HA -0.132 4.220 4.350 0.004 0.000 0.192 203 E C 2.385 178.910 176.600 -0.125 0.000 0.991 203 E CA 0.965 57.318 56.400 -0.079 0.000 0.799 203 E CB -0.301 29.351 29.700 -0.080 0.000 0.748 203 E HN 0.609 nan 8.360 nan 0.000 0.449 204 A N 1.505 124.192 122.820 -0.221 0.000 1.883 204 A HA -0.203 4.120 4.320 0.004 0.000 0.217 204 A C 2.399 179.920 177.584 -0.106 0.000 1.186 204 A CA 1.952 53.830 52.037 -0.264 0.000 0.624 204 A CB -0.757 17.966 19.000 -0.463 0.000 0.822 204 A HN 0.318 nan 8.150 nan 0.000 0.444 205 A N 0.225 123.007 122.820 -0.063 0.000 1.933 205 A HA -0.101 4.222 4.320 0.004 0.000 0.218 205 A C 2.511 180.079 177.584 -0.026 0.000 1.175 205 A CA 2.389 54.408 52.037 -0.029 0.000 0.628 205 A CB -0.984 18.003 19.000 -0.022 0.000 0.814 205 A HN 1.064 nan 8.150 nan 0.000 0.444 206 S N -0.418 115.262 115.700 -0.033 0.000 2.368 206 S HA -0.004 4.469 4.470 0.004 0.000 0.225 206 S C 2.024 176.612 174.600 -0.020 0.000 1.030 206 S CA 1.504 59.690 58.200 -0.024 0.000 0.999 206 S CB -1.101 62.083 63.200 -0.025 0.000 0.844 206 S HN 0.643 nan 8.310 nan 0.000 0.459 207 G N 1.610 110.393 108.800 -0.028 0.000 2.394 207 G HA2 0.056 4.019 3.960 0.004 0.000 0.215 207 G HA3 0.056 4.019 3.960 0.004 0.000 0.215 207 G C 1.460 176.356 174.900 -0.007 0.000 1.165 207 G CA 0.744 45.833 45.100 -0.018 0.000 0.784 207 G HN 0.551 nan 8.290 nan 0.000 0.535 208 I N 1.057 121.622 120.570 -0.008 0.000 2.226 208 I HA -0.136 4.036 4.170 0.004 0.000 0.245 208 I C 2.243 178.363 176.117 0.006 0.000 1.100 208 I CA 1.106 62.410 61.300 0.006 0.000 1.374 208 I CB -0.187 37.820 38.000 0.012 0.000 1.057 208 I HN 0.030 nan 8.210 nan 0.000 0.413 209 D N 0.897 121.297 120.400 0.000 0.000 2.123 209 D HA -0.216 4.426 4.640 0.004 0.000 0.196 209 D C 2.105 178.407 176.300 0.003 0.000 0.992 209 D CA 1.283 55.284 54.000 0.001 0.000 0.833 209 D CB -0.154 40.644 40.800 -0.003 0.000 0.954 209 D HN 0.259 nan 8.370 nan 0.000 0.455 210 K N 0.224 120.625 120.400 0.002 0.000 2.097 210 K HA -0.064 4.259 4.320 0.004 0.000 0.205 210 K C 2.236 178.842 176.600 0.009 0.000 1.050 210 K CA 0.420 56.709 56.287 0.004 0.000 0.938 210 K CB -0.148 32.353 32.500 0.000 0.000 0.718 210 K HN 0.065 nan 8.250 nan 0.000 0.442 211 L N 0.447 121.678 121.223 0.014 0.000 2.017 211 L HA -0.176 4.166 4.340 0.004 0.000 0.208 211 L C 1.956 178.841 176.870 0.024 0.000 1.073 211 L CA 1.230 56.084 54.840 0.023 0.000 0.745 211 L CB -0.198 41.879 42.059 0.030 0.000 0.894 211 L HN -0.021 nan 8.230 nan 0.000 0.432 212 V N -0.591 119.334 119.914 0.019 0.000 2.343 212 V HA -0.269 3.854 4.120 0.004 0.000 0.247 212 V C 2.617 178.721 176.094 0.016 0.000 1.051 212 V CA 1.933 64.244 62.300 0.018 0.000 1.036 212 V CB -0.506 31.325 31.823 0.013 0.000 0.654 212 V HN 0.482 nan 8.190 nan 0.000 0.451 213 S N -0.318 115.390 115.700 0.012 0.000 2.356 213 S HA -0.250 4.222 4.470 0.004 0.000 0.223 213 S C 2.141 176.749 174.600 0.012 0.000 1.032 213 S CA 1.907 60.113 58.200 0.010 0.000 1.005 213 S CB -0.381 62.823 63.200 0.006 0.000 0.867 213 S HN 0.491 nan 8.310 nan 0.000 0.449 214 R N 1.388 121.897 120.500 0.014 0.000 2.081 214 R HA -0.015 4.328 4.340 0.004 0.000 0.235 214 R C 1.964 178.276 176.300 0.021 0.000 1.131 214 R CA 1.329 57.439 56.100 0.015 0.000 0.960 214 R CB -1.018 29.292 30.300 0.015 0.000 0.856 214 R HN 0.268 nan 8.270 nan 0.000 0.436 215 V N 0.708 120.638 119.914 0.027 0.000 2.343 215 V HA -0.238 3.885 4.120 0.004 0.000 0.247 215 V C 2.298 178.408 176.094 0.028 0.000 1.051 215 V CA 1.903 64.224 62.300 0.034 0.000 1.036 215 V CB -0.448 31.400 31.823 0.042 0.000 0.654 215 V HN 0.306 nan 8.190 nan 0.000 0.451 216 L N -0.693 120.543 121.223 0.022 0.000 2.046 216 L HA -0.141 4.202 4.340 0.004 0.000 0.208 216 L C 2.488 179.366 176.870 0.014 0.000 1.077 216 L CA 1.049 55.900 54.840 0.018 0.000 0.747 216 L CB -0.645 41.422 42.059 0.014 0.000 0.896 216 L HN 0.190 nan 8.230 nan 0.000 0.432 217 V N -0.216 119.705 119.914 0.012 0.000 2.287 217 V HA -0.299 3.823 4.120 0.004 0.000 0.248 217 V C 2.434 178.533 176.094 0.009 0.000 1.053 217 V CA 1.462 63.767 62.300 0.009 0.000 1.027 217 V CB -0.393 31.434 31.823 0.007 0.000 0.646 217 V HN 0.264 nan 8.190 nan 0.000 0.447 218 L N -0.162 121.068 121.223 0.012 0.000 2.127 218 L HA 0.016 4.358 4.340 0.004 0.000 0.211 218 L C 1.646 178.523 176.870 0.012 0.000 1.089 218 L CA 1.466 56.313 54.840 0.012 0.000 0.757 218 L CB -1.483 40.587 42.059 0.018 0.000 0.899 218 L HN 0.358 nan 8.230 nan 0.000 0.434 219 A N 0.000 122.830 122.820 0.017 0.000 2.254 219 A HA 0.000 4.322 4.320 0.004 0.000 0.244 219 A CA 0.000 52.047 52.037 0.017 0.000 0.836 219 A CB 0.000 19.013 19.000 0.022 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486