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 2oul_1_A DATA FIRST_RESID -16 DATA SEQUENCE QMNYEEVIKK YRGEENFDHA AYDWRLHSGV TPVKDQKNcG SCWAFSSIGS DATA SEQUENCE VESQYAIRKN KLITLSEQEL VDcSFKNYGc NGGLINNAFE DMIELGGIcP DATA SEQUENCE DGDYPYVSDA PNLcNIDRcT EKYGIKNYLS VPDNKLKEAL RFLGPISISV DATA SEQUENCE AVSDDFAFYK EGIFDGEcGD QLNHAVMLVG FGMKEIVNPL TKKGEKHYYY DATA SEQUENCE IIKNSWGQQW GERGFINIET DESGLMRKcG LGTDAFIPLI E 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 -16 Q HA 0.000 nan 4.340 nan 0.000 0.214 -16 Q C 0.000 175.978 176.000 -0.036 0.000 1.003 -16 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 -16 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 -15 M N 2.673 122.234 119.600 -0.064 0.000 2.217 -15 M HA 0.141 4.621 4.480 -0.000 0.000 0.352 -15 M C 0.205 176.502 176.300 -0.005 0.000 1.376 -15 M CA 0.329 55.600 55.300 -0.048 0.000 1.107 -15 M CB 0.262 32.813 32.600 -0.081 0.000 1.723 -15 M HN 0.048 nan 8.290 nan 0.000 0.461 -14 N N 2.558 121.262 118.700 0.007 0.000 2.422 -14 N HA 0.034 4.774 4.740 -0.000 0.000 0.266 -14 N C 0.105 175.648 175.510 0.055 0.000 1.007 -14 N CA -0.065 53.007 53.050 0.037 0.000 0.941 -14 N CB 0.937 39.436 38.487 0.020 0.000 1.115 -14 N HN 0.656 nan 8.380 nan 0.000 0.492 -13 Y N 4.267 124.560 120.300 -0.012 0.000 2.181 -13 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 -13 Y C 1.625 177.524 175.900 -0.001 0.000 1.146 -13 Y CA 1.668 59.761 58.100 -0.011 0.000 1.164 -13 Y CB 0.366 38.817 38.460 -0.014 0.000 0.982 -13 Y HN 0.576 nan 8.280 nan 0.000 0.515 -12 E N 0.152 120.376 120.200 0.041 0.000 2.150 -12 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 -12 E C 1.933 178.473 176.600 -0.100 0.000 0.985 -12 E CA 1.177 57.559 56.400 -0.030 0.000 0.814 -12 E CB -0.159 29.578 29.700 0.062 0.000 0.752 -12 E HN 0.513 nan 8.360 nan 0.000 0.466 -11 E N 0.329 120.487 120.200 -0.069 0.000 2.112 -11 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 -11 E C 2.103 178.657 176.600 -0.076 0.000 0.979 -11 E CA 0.307 56.671 56.400 -0.060 0.000 0.814 -11 E CB 0.022 29.703 29.700 -0.031 0.000 0.762 -11 E HN -0.001 nan 8.360 nan 0.000 0.460 -10 V N 0.487 120.337 119.914 -0.107 0.000 2.379 -10 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 -10 V C 2.227 178.272 176.094 -0.080 0.000 1.044 -10 V CA 1.321 63.584 62.300 -0.061 0.000 1.036 -10 V CB -0.344 31.419 31.823 -0.099 0.000 0.664 -10 V HN 0.244 nan 8.190 nan 0.000 0.453 -9 I N 0.028 120.394 120.570 -0.339 0.000 2.286 -9 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 -9 I C 2.460 178.472 176.117 -0.175 0.000 1.115 -9 I CA 1.641 62.745 61.300 -0.326 0.000 1.392 -9 I CB -0.474 37.166 38.000 -0.599 0.000 1.065 -9 I HN 0.180 nan 8.210 nan 0.000 0.418 -8 K N 0.234 120.544 120.400 -0.150 0.000 2.044 -8 K HA -0.299 4.021 4.320 -0.000 0.000 0.210 -8 K C 2.226 178.757 176.600 -0.115 0.000 1.049 -8 K CA 1.790 58.006 56.287 -0.117 0.000 0.927 -8 K CB -0.091 32.356 32.500 -0.088 0.000 0.713 -8 K HN 0.088 nan 8.250 nan 0.000 0.443 -7 K N -0.431 119.915 120.400 -0.090 0.000 2.057 -7 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 -7 K C 1.785 178.253 176.600 -0.219 0.000 1.049 -7 K CA 1.582 57.779 56.287 -0.150 0.000 0.931 -7 K CB -0.163 32.247 32.500 -0.150 0.000 0.714 -7 K HN 0.242 nan 8.250 nan 0.000 0.440 -6 Y N -1.075 119.140 120.300 -0.142 0.000 2.476 -6 Y HA 0.165 4.715 4.550 -0.000 0.000 0.283 -6 Y C 2.281 178.067 175.900 -0.190 0.000 1.109 -6 Y CA 0.602 58.642 58.100 -0.100 0.000 1.246 -6 Y CB 0.365 38.799 38.460 -0.044 0.000 1.068 -6 Y HN -0.035 nan 8.280 nan 0.000 0.552 -5 R N -0.308 120.032 120.500 -0.266 0.000 2.103 -5 R HA 0.264 4.604 4.340 -0.000 0.000 0.212 -5 R C 1.521 177.550 176.300 -0.453 0.000 1.107 -5 R CA 1.130 56.758 56.100 -0.788 0.000 1.025 -5 R CB -0.163 29.573 30.300 -0.939 0.000 0.929 -5 R HN 0.338 nan 8.270 nan 0.000 0.456 -4 G N 1.181 109.818 108.800 -0.272 0.000 2.561 -4 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.289 -4 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.289 -4 G C 0.276 175.081 174.900 -0.158 0.000 1.169 -4 G CA 0.462 45.458 45.100 -0.174 0.000 0.980 -4 G HN 0.533 nan 8.290 nan 0.000 0.550 -3 E N 1.134 121.269 120.200 -0.109 0.000 2.526 -3 E HA 0.206 4.556 4.350 -0.000 0.000 0.208 -3 E C 0.411 176.990 176.600 -0.035 0.000 0.997 -3 E CA -0.027 56.336 56.400 -0.062 0.000 0.961 -3 E CB 0.144 29.825 29.700 -0.033 0.000 1.030 -3 E HN 0.548 nan 8.360 nan 0.000 0.483 -2 E N 2.425 122.587 120.200 -0.063 0.000 2.868 -2 E HA -0.048 4.302 4.350 -0.000 0.000 0.246 -2 E C -0.036 176.644 176.600 0.133 0.000 0.962 -2 E CA 0.280 56.694 56.400 0.023 0.000 0.955 -2 E CB 0.191 29.893 29.700 0.003 0.000 0.903 -2 E HN 0.167 nan 8.360 nan 0.000 0.524 -1 N N 2.586 121.406 118.700 0.200 0.000 2.413 -1 N HA 0.376 5.116 4.740 -0.000 0.000 0.266 -1 N C -0.711 175.069 175.510 0.450 0.000 1.238 -1 N CA -0.278 52.944 53.050 0.287 0.000 0.972 -1 N CB 0.549 39.126 38.487 0.150 0.000 1.210 -1 N HN 0.319 nan 8.380 nan 0.000 0.547 0 F N -1.377 118.690 119.950 0.195 0.000 2.678 0 F HA 0.351 4.878 4.527 -0.000 0.000 0.308 0 F C -0.947 174.929 175.800 0.128 0.000 1.118 0 F CA -1.288 56.781 58.000 0.116 0.000 0.959 0 F CB 0.564 39.576 39.000 0.019 0.000 1.305 0 F HN 0.191 nan 8.300 nan 0.000 0.443 1 D N 1.590 122.042 120.400 0.085 0.000 2.371 1 D HA 0.145 4.785 4.640 -0.000 0.000 0.256 1 D C 0.568 176.915 176.300 0.078 0.000 1.193 1 D CA 0.523 54.561 54.000 0.064 0.000 0.881 1 D CB 0.484 41.370 40.800 0.143 0.000 1.143 1 D HN 0.675 nan 8.370 nan 0.000 0.473 2 H N 2.251 121.217 119.070 -0.173 0.000 2.555 2 H HA 0.181 4.737 4.556 -0.000 0.000 0.269 2 H C 1.661 177.098 175.328 0.182 0.000 0.988 2 H CA 0.895 56.878 56.048 -0.108 0.000 1.178 2 H CB 0.441 30.006 29.762 -0.329 0.000 1.373 2 H HN 0.467 nan 8.280 nan 0.000 0.588 3 A N 0.204 123.254 122.820 0.384 0.000 1.897 3 A HA 0.441 4.761 4.320 -0.000 0.000 0.215 3 A C 1.156 178.972 177.584 0.386 0.000 1.181 3 A CA 1.002 53.298 52.037 0.431 0.000 0.620 3 A CB 0.031 19.183 19.000 0.255 0.000 0.821 3 A HN 0.338 nan 8.150 nan 0.000 0.443 4 A N -2.011 120.991 122.820 0.303 0.000 2.491 4 A HA 0.590 4.910 4.320 -0.000 0.000 0.293 4 A C -1.495 175.895 177.584 -0.324 0.000 1.047 4 A CA -0.218 51.778 52.037 -0.069 0.000 0.735 4 A CB 0.660 19.619 19.000 -0.068 0.000 1.281 4 A HN 0.833 nan 8.150 nan 0.000 0.398 5 Y N 1.670 121.304 120.300 -1.109 0.000 2.333 5 Y HA 0.511 5.061 4.550 -0.000 0.000 0.319 5 Y C -1.797 173.629 175.900 -0.789 0.000 1.200 5 Y CA -0.579 56.970 58.100 -0.919 0.000 1.084 5 Y CB 1.750 39.631 38.460 -0.965 0.000 1.268 5 Y HN 0.681 nan 8.280 nan 0.000 0.422 6 D N 4.436 124.308 120.400 -0.880 0.000 2.505 6 D HA 0.161 4.801 4.640 -0.000 0.000 0.250 6 D C -0.184 175.820 176.300 -0.492 0.000 1.164 6 D CA -0.400 53.307 54.000 -0.487 0.000 0.870 6 D CB 0.778 41.382 40.800 -0.327 0.000 1.160 6 D HN 0.723 nan 8.370 nan 0.000 0.549 7 W N 2.712 123.928 121.300 -0.141 0.000 2.525 7 W HA -0.010 4.650 4.660 0.000 0.000 0.259 7 W C 2.076 178.566 176.519 -0.049 0.000 1.253 7 W CA 0.042 57.374 57.345 -0.021 0.000 1.262 7 W CB 0.187 29.701 29.460 0.090 0.000 1.122 7 W HN 0.335 nan 8.180 nan 0.000 0.607 8 R N 0.050 120.592 120.500 0.070 0.000 2.193 8 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 8 R C 1.472 177.711 176.300 -0.101 0.000 1.110 8 R CA 0.908 56.995 56.100 -0.022 0.000 0.988 8 R CB -0.508 29.692 30.300 -0.166 0.000 0.871 8 R HN 0.312 nan 8.270 nan 0.000 0.458 9 L N -0.564 120.519 121.223 -0.234 0.000 2.640 9 L HA 0.110 4.450 4.340 -0.000 0.000 0.230 9 L C 0.649 177.149 176.870 -0.616 0.000 1.123 9 L CA 0.109 54.693 54.840 -0.427 0.000 0.900 9 L CB 0.275 41.999 42.059 -0.558 0.000 1.146 9 L HN 0.223 nan 8.230 nan 0.000 0.484 10 H N -0.961 118.067 119.070 -0.070 0.000 2.562 10 H HA 0.228 4.784 4.556 -0.000 0.000 0.249 10 H C 0.529 176.005 175.328 0.246 0.000 1.195 10 H CA -0.118 55.946 56.048 0.027 0.000 0.938 10 H CB 1.129 30.803 29.762 -0.147 0.000 1.891 10 H HN 0.055 nan 8.280 nan 0.000 0.595 11 S N 0.315 116.146 115.700 0.219 0.000 3.698 11 S HA -0.160 4.310 4.470 -0.000 0.000 0.338 11 S C 1.435 176.181 174.600 0.244 0.000 1.089 11 S CA 0.715 59.034 58.200 0.198 0.000 0.991 11 S CB -1.220 62.084 63.200 0.172 0.000 0.909 11 S HN 0.873 nan 8.310 nan 0.000 0.485 12 G N -0.764 108.226 108.800 0.318 0.000 3.228 12 G HA2 0.469 4.429 3.960 -0.000 0.000 0.245 12 G HA3 0.469 4.429 3.960 -0.000 0.000 0.245 12 G C -0.157 174.812 174.900 0.114 0.000 1.051 12 G CA 0.561 45.782 45.100 0.203 0.000 0.809 12 G HN 0.638 nan 8.290 nan 0.000 0.531 13 V N 2.098 122.109 119.914 0.162 0.000 2.482 13 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 13 V C 0.246 176.422 176.094 0.136 0.000 1.026 13 V CA -0.776 61.622 62.300 0.164 0.000 0.856 13 V CB 1.256 33.228 31.823 0.248 0.000 1.001 13 V HN 0.304 nan 8.190 nan 0.000 0.424 14 T N 3.437 118.052 114.554 0.102 0.000 2.847 14 T HA 0.600 4.950 4.350 -0.000 0.000 0.279 14 T C -2.532 172.224 174.700 0.093 0.000 0.984 14 T CA -1.911 60.233 62.100 0.073 0.000 0.988 14 T CB 1.185 70.069 68.868 0.027 0.000 1.040 14 T HN 0.416 nan 8.240 nan 0.000 0.528 15 P HA 0.178 nan 4.420 nan 0.000 0.267 15 P C -0.417 176.908 177.300 0.042 0.000 1.200 15 P CA -0.487 62.660 63.100 0.077 0.000 0.772 15 P CB 0.201 31.934 31.700 0.055 0.000 0.855 16 V N 3.542 123.468 119.914 0.020 0.000 2.599 16 V HA -0.001 4.119 4.120 -0.000 0.000 0.300 16 V C 0.888 176.972 176.094 -0.017 0.000 1.034 16 V CA 0.728 62.989 62.300 -0.065 0.000 1.115 16 V CB -0.299 31.438 31.823 -0.143 0.000 0.934 16 V HN 0.501 nan 8.190 nan 0.000 0.485 17 K N 2.678 123.066 120.400 -0.020 0.000 2.316 17 K HA 0.562 4.882 4.320 -0.000 0.000 0.234 17 K C -1.070 175.462 176.600 -0.112 0.000 1.054 17 K CA -0.959 55.334 56.287 0.011 0.000 0.879 17 K CB 1.404 34.003 32.500 0.164 0.000 1.252 17 K HN 0.582 nan 8.250 nan 0.000 0.471 18 D N 1.349 121.649 120.400 -0.168 0.000 2.620 18 D HA 0.036 4.676 4.640 -0.000 0.000 0.252 18 D C 0.390 176.374 176.300 -0.527 0.000 1.207 18 D CA -0.240 53.597 54.000 -0.272 0.000 0.884 18 D CB 1.515 42.270 40.800 -0.074 0.000 1.262 18 D HN 0.564 nan 8.370 nan 0.000 0.552 19 Q N 2.769 122.051 119.800 -0.864 0.000 2.297 19 Q HA -0.042 4.298 4.340 -0.000 0.000 0.204 19 Q C 0.147 176.116 176.000 -0.052 0.000 0.962 19 Q CA 0.597 55.901 55.803 -0.832 0.000 0.879 19 Q CB 0.071 28.350 28.738 -0.765 0.000 0.947 19 Q HN 0.420 nan 8.270 nan 0.000 0.462 20 K N -0.037 120.310 120.400 -0.088 0.000 1.860 20 K HA -0.253 4.067 4.320 -0.000 0.000 0.320 20 K C -0.284 176.268 176.600 -0.080 0.000 1.716 20 K CA 1.105 57.367 56.287 -0.041 0.000 0.609 20 K CB -1.324 31.212 32.500 0.059 0.000 0.915 20 K HN 0.267 nan 8.250 nan 0.000 0.766 21 N N 0.975 119.643 118.700 -0.054 0.000 2.868 21 N HA 0.307 5.047 4.740 -0.000 0.000 0.252 21 N C -1.684 173.813 175.510 -0.021 0.000 1.130 21 N CA -0.117 52.891 53.050 -0.070 0.000 1.026 21 N CB 0.181 38.625 38.487 -0.071 0.000 1.335 21 N HN 0.549 nan 8.380 nan 0.000 0.516 22 c N 1.667 120.269 118.600 0.003 0.000 3.178 22 c HA 0.519 5.089 4.570 -0.000 0.000 0.428 22 c C 0.774 174.920 174.090 0.093 0.000 0.967 22 c CA -0.805 55.565 56.329 0.068 0.000 1.205 22 c CB 0.226 42.811 42.510 0.124 0.000 1.584 22 c HN 0.646 nan 8.230 nan 0.000 0.591 23 G N 3.833 112.710 108.800 0.127 0.000 3.284 23 G HA2 0.332 4.292 3.960 -0.000 0.000 0.251 23 G HA3 0.332 4.292 3.960 -0.000 0.000 0.251 23 G C 0.863 175.944 174.900 0.302 0.000 0.913 23 G CA 0.558 45.767 45.100 0.182 0.000 1.947 23 G HN 1.465 nan 8.290 nan 0.000 0.635 24 S N -1.417 114.392 115.700 0.183 0.000 2.578 24 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 24 S C 2.192 176.670 174.600 -0.204 0.000 0.994 24 S CA 0.349 58.515 58.200 -0.058 0.000 0.956 24 S CB -0.809 62.462 63.200 0.118 0.000 0.870 24 S HN 0.747 nan 8.310 nan 0.000 0.494 25 C N 1.566 120.887 119.300 0.035 0.000 2.398 25 C HA -0.118 4.342 4.460 -0.000 0.000 0.279 25 C C 2.706 177.666 174.990 -0.049 0.000 1.250 25 C CA 0.677 59.718 59.018 0.037 0.000 1.786 25 C CB -2.211 25.624 27.740 0.158 0.000 2.018 25 C HN 0.871 nan 8.230 nan 0.000 0.494 26 W N 2.451 123.762 121.300 0.017 0.000 2.325 26 W HA -0.070 4.590 4.660 -0.000 0.000 0.299 26 W C 2.150 178.588 176.519 -0.136 0.000 1.215 26 W CA 1.610 58.908 57.345 -0.079 0.000 1.244 26 W CB -1.483 27.930 29.460 -0.078 0.000 1.140 26 W HN 0.511 nan 8.180 nan 0.000 0.523 27 A N 0.309 122.583 122.820 -0.910 0.000 1.935 27 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 27 A C 1.870 179.097 177.584 -0.595 0.000 1.178 27 A CA 0.937 52.426 52.037 -0.914 0.000 0.640 27 A CB -1.249 16.911 19.000 -1.399 0.000 0.825 27 A HN 0.185 nan 8.150 nan 0.000 0.447 28 F N 0.026 119.692 119.950 -0.474 0.000 2.146 28 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 28 F C 2.986 178.633 175.800 -0.254 0.000 1.096 28 F CA 1.621 59.414 58.000 -0.345 0.000 1.275 28 F CB -0.287 38.517 39.000 -0.327 0.000 1.008 28 F HN 0.266 nan 8.300 nan 0.000 0.480 29 S N -0.229 115.429 115.700 -0.070 0.000 2.356 29 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 29 S C 2.355 176.910 174.600 -0.075 0.000 1.032 29 S CA 1.889 60.040 58.200 -0.082 0.000 1.005 29 S CB -0.665 62.474 63.200 -0.103 0.000 0.867 29 S HN 0.447 nan 8.310 nan 0.000 0.449 30 S N 1.415 117.007 115.700 -0.179 0.000 2.387 30 S HA 0.040 4.510 4.470 -0.000 0.000 0.226 30 S C 1.914 176.502 174.600 -0.021 0.000 1.026 30 S CA 0.848 58.897 58.200 -0.253 0.000 0.972 30 S CB -0.637 62.085 63.200 -0.797 0.000 0.814 30 S HN 0.477 nan 8.310 nan 0.000 0.477 31 I N 2.971 123.460 120.570 -0.135 0.000 2.179 31 I HA -0.079 4.091 4.170 -0.000 0.000 0.242 31 I C 2.876 178.962 176.117 -0.052 0.000 1.088 31 I CA 1.525 62.757 61.300 -0.114 0.000 1.357 31 I CB -2.154 35.674 38.000 -0.287 0.000 1.051 31 I HN 0.484 nan 8.210 nan 0.000 0.409 32 G N 0.149 108.912 108.800 -0.062 0.000 2.469 32 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 32 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 32 G C 1.844 176.760 174.900 0.028 0.000 1.150 32 G CA 1.113 46.203 45.100 -0.017 0.000 0.763 32 G HN 0.379 nan 8.290 nan 0.000 0.561 33 S N -0.417 115.326 115.700 0.073 0.000 2.402 33 S HA -0.064 4.406 4.470 -0.000 0.000 0.229 33 S C 2.514 177.159 174.600 0.075 0.000 1.021 33 S CA 1.014 59.268 58.200 0.090 0.000 0.974 33 S CB -0.087 63.230 63.200 0.195 0.000 0.800 33 S HN 0.214 nan 8.310 nan 0.000 0.484 34 V N 1.751 121.746 119.914 0.135 0.000 2.323 34 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 34 V C 2.224 178.438 176.094 0.200 0.000 1.041 34 V CA 1.530 63.930 62.300 0.165 0.000 1.025 34 V CB -0.691 31.261 31.823 0.216 0.000 0.656 34 V HN 0.472 nan 8.190 nan 0.000 0.451 35 E N 0.419 120.679 120.200 0.100 0.000 2.114 35 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 35 E C 2.401 179.045 176.600 0.072 0.000 1.008 35 E CA 1.819 58.253 56.400 0.057 0.000 0.810 35 E CB -0.263 29.424 29.700 -0.023 0.000 0.739 35 E HN 0.520 nan 8.360 nan 0.000 0.456 36 S N 0.559 116.272 115.700 0.022 0.000 2.368 36 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 36 S C 1.892 176.435 174.600 -0.094 0.000 1.030 36 S CA 0.831 59.000 58.200 -0.052 0.000 0.999 36 S CB -0.095 63.030 63.200 -0.124 0.000 0.844 36 S HN 0.227 nan 8.310 nan 0.000 0.459 37 Q N -0.018 119.733 119.800 -0.082 0.000 2.124 37 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 37 Q C 1.810 177.731 176.000 -0.130 0.000 0.977 37 Q CA 1.356 57.069 55.803 -0.149 0.000 0.850 37 Q CB -0.502 28.128 28.738 -0.180 0.000 0.901 37 Q HN 0.652 nan 8.270 nan 0.000 0.429 38 Y N 0.652 120.940 120.300 -0.019 0.000 2.181 38 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 38 Y C 2.454 178.362 175.900 0.013 0.000 1.146 38 Y CA 1.204 59.316 58.100 0.020 0.000 1.164 38 Y CB -0.421 38.063 38.460 0.039 0.000 0.982 38 Y HN 0.142 nan 8.280 nan 0.000 0.515 39 A N 0.119 123.018 122.820 0.130 0.000 1.877 39 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 39 A C 2.198 179.820 177.584 0.063 0.000 1.186 39 A CA 1.951 54.038 52.037 0.085 0.000 0.620 39 A CB -1.002 18.035 19.000 0.061 0.000 0.822 39 A HN 0.468 nan 8.150 nan 0.000 0.443 40 I N -1.343 119.224 120.570 -0.005 0.000 2.233 40 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 40 I C 2.561 178.693 176.117 0.024 0.000 1.093 40 I CA 1.004 62.295 61.300 -0.015 0.000 1.380 40 I CB -0.183 37.680 38.000 -0.229 0.000 1.067 40 I HN 0.153 nan 8.210 nan 0.000 0.413 41 R N 0.655 121.143 120.500 -0.020 0.000 2.189 41 R HA 0.092 4.432 4.340 -0.000 0.000 0.203 41 R C 1.485 177.791 176.300 0.009 0.000 1.012 41 R CA 0.714 56.809 56.100 -0.009 0.000 1.015 41 R CB -0.174 30.086 30.300 -0.066 0.000 0.938 41 R HN 0.272 nan 8.270 nan 0.000 0.472 42 K N 0.009 120.425 120.400 0.027 0.000 2.402 42 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 42 K C -0.219 176.445 176.600 0.107 0.000 1.056 42 K CA -0.169 56.164 56.287 0.077 0.000 1.069 42 K CB 0.372 32.947 32.500 0.125 0.000 0.888 42 K HN -0.090 nan 8.250 nan 0.000 0.546 43 N N 1.943 120.702 118.700 0.098 0.000 2.714 43 N HA -0.212 4.528 4.740 -0.000 0.000 0.252 43 N C -1.367 174.207 175.510 0.107 0.000 1.014 43 N CA 0.807 53.916 53.050 0.098 0.000 0.735 43 N CB -0.517 38.020 38.487 0.084 0.000 0.924 43 N HN 0.035 nan 8.380 nan 0.000 0.540 44 K N 0.844 121.325 120.400 0.135 0.000 2.502 44 K HA 0.435 4.755 4.320 -0.000 0.000 0.254 44 K C -1.082 175.572 176.600 0.089 0.000 0.947 44 K CA -0.607 55.760 56.287 0.133 0.000 0.834 44 K CB 0.811 33.449 32.500 0.230 0.000 1.112 44 K HN 0.246 nan 8.250 nan 0.000 0.427 45 L N 6.127 127.375 121.223 0.040 0.000 2.283 45 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 45 L C -0.893 175.933 176.870 -0.073 0.000 1.073 45 L CA -0.661 54.179 54.840 -0.000 0.000 0.822 45 L CB 0.387 42.452 42.059 0.010 0.000 1.186 45 L HN 0.745 nan 8.230 nan 0.000 0.436 46 I N 3.714 124.193 120.570 -0.151 0.000 2.686 46 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 46 I C -0.314 175.648 176.117 -0.259 0.000 1.114 46 I CA -0.067 61.048 61.300 -0.309 0.000 1.038 46 I CB 2.545 40.112 38.000 -0.722 0.000 1.238 46 I HN 0.554 nan 8.210 nan 0.000 0.420 47 T N 5.959 120.375 114.554 -0.231 0.000 2.779 47 T HA 0.780 5.130 4.350 -0.000 0.000 0.280 47 T C -0.455 174.116 174.700 -0.216 0.000 0.987 47 T CA -0.639 61.352 62.100 -0.180 0.000 0.966 47 T CB 0.780 69.584 68.868 -0.106 0.000 0.933 47 T HN 0.465 nan 8.240 nan 0.000 0.442 48 L N 1.894 122.986 121.223 -0.218 0.000 2.304 48 L HA 0.641 4.981 4.340 -0.000 0.000 0.268 48 L C 0.623 177.362 176.870 -0.218 0.000 1.010 48 L CA -1.301 53.410 54.840 -0.215 0.000 0.813 48 L CB 2.025 43.957 42.059 -0.211 0.000 1.315 48 L HN 0.699 nan 8.230 nan 0.000 0.445 49 S N -0.149 115.425 115.700 -0.210 0.000 2.411 49 S HA 0.124 4.594 4.470 -0.000 0.000 0.304 49 S C 0.667 175.041 174.600 -0.376 0.000 1.098 49 S CA -0.489 57.552 58.200 -0.264 0.000 1.068 49 S CB 0.357 63.385 63.200 -0.286 0.000 1.032 49 S HN 0.603 nan 8.310 nan 0.000 0.511 50 E N 2.917 122.827 120.200 -0.483 0.000 2.110 50 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 50 E C 1.902 178.267 176.600 -0.392 0.000 0.988 50 E CA 1.055 57.071 56.400 -0.639 0.000 0.804 50 E CB -0.094 28.844 29.700 -1.269 0.000 0.745 50 E HN 0.679 nan 8.360 nan 0.000 0.458 51 Q N 0.824 120.495 119.800 -0.215 0.000 2.096 51 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 51 Q C 1.937 177.699 176.000 -0.396 0.000 0.982 51 Q CA 2.024 57.741 55.803 -0.143 0.000 0.850 51 Q CB -0.141 28.601 28.738 0.008 0.000 0.901 51 Q HN 0.421 nan 8.270 nan 0.000 0.422 52 E N -1.136 118.584 120.200 -0.801 0.000 2.077 52 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 52 E C 1.661 178.102 176.600 -0.265 0.000 0.989 52 E CA 1.013 56.957 56.400 -0.759 0.000 0.800 52 E CB -0.140 29.108 29.700 -0.753 0.000 0.746 52 E HN 0.341 nan 8.360 nan 0.000 0.452 53 L N 0.147 121.231 121.223 -0.232 0.000 2.056 53 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 53 L C 2.360 179.277 176.870 0.079 0.000 1.078 53 L CA 1.090 55.886 54.840 -0.073 0.000 0.749 53 L CB -0.558 41.399 42.059 -0.170 0.000 0.901 53 L HN 0.086 nan 8.230 nan 0.000 0.433 54 V N -0.175 119.716 119.914 -0.038 0.000 2.287 54 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 54 V C 2.169 178.358 176.094 0.159 0.000 1.053 54 V CA 2.120 64.499 62.300 0.133 0.000 1.027 54 V CB -0.587 31.271 31.823 0.058 0.000 0.646 54 V HN 0.447 nan 8.190 nan 0.000 0.447 55 D N -1.205 119.244 120.400 0.081 0.000 2.149 55 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 55 D C 1.882 178.248 176.300 0.111 0.000 0.972 55 D CA 1.528 55.593 54.000 0.108 0.000 0.835 55 D CB -0.195 40.697 40.800 0.155 0.000 0.966 55 D HN 0.480 nan 8.370 nan 0.000 0.476 56 c N -0.339 118.316 118.600 0.092 0.000 3.065 56 c HA 0.243 4.813 4.570 -0.000 0.000 0.285 56 c C 1.223 175.373 174.090 0.101 0.000 1.257 56 c CA -0.606 55.780 56.329 0.095 0.000 1.691 56 c CB -0.181 42.371 42.510 0.071 0.000 2.089 56 c HN 0.082 nan 8.230 nan 0.000 0.630 57 S N 0.576 116.338 115.700 0.104 0.000 2.416 57 S HA 0.213 4.683 4.470 -0.000 0.000 0.302 57 S C 0.427 175.027 174.600 -0.000 0.000 1.120 57 S CA -0.423 57.819 58.200 0.069 0.000 1.067 57 S CB -0.298 62.970 63.200 0.114 0.000 1.057 57 S HN 0.472 nan 8.310 nan 0.000 0.518 58 F N 4.915 124.786 119.950 -0.133 0.000 2.456 58 F HA 0.171 4.698 4.527 -0.000 0.000 0.298 58 F C 1.832 177.453 175.800 -0.298 0.000 1.104 58 F CA 1.093 58.983 58.000 -0.183 0.000 1.435 58 F CB 0.126 39.062 39.000 -0.108 0.000 1.078 58 F HN 0.534 nan 8.300 nan 0.000 0.546 59 K N -0.073 120.212 120.400 -0.192 0.000 2.366 59 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 59 K C 0.169 176.429 176.600 -0.568 0.000 1.044 59 K CA 0.303 56.407 56.287 -0.306 0.000 0.973 59 K CB -0.074 32.330 32.500 -0.161 0.000 0.767 59 K HN 0.211 nan 8.250 nan 0.000 0.475 60 N N -0.565 117.708 118.700 -0.710 0.000 2.531 60 N HA 0.180 4.920 4.740 -0.000 0.000 0.290 60 N C -0.552 174.358 175.510 -0.999 0.000 1.257 60 N CA -0.430 52.062 53.050 -0.930 0.000 0.863 60 N CB 0.840 38.503 38.487 -1.373 0.000 1.320 60 N HN -0.075 nan 8.380 nan 0.000 0.538 61 Y N 0.037 120.070 120.300 -0.445 0.000 2.736 61 Y HA 0.292 4.842 4.550 -0.000 0.000 0.293 61 Y C 1.473 177.371 175.900 -0.004 0.000 1.062 61 Y CA -0.033 57.949 58.100 -0.197 0.000 1.247 61 Y CB 0.148 38.497 38.460 -0.185 0.000 1.200 61 Y HN 0.848 nan 8.280 nan 0.000 0.552 62 G N 0.295 109.235 108.800 0.233 0.000 2.602 62 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.310 62 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.310 62 G C 1.239 176.422 174.900 0.473 0.000 1.183 62 G CA 0.526 45.875 45.100 0.416 0.000 0.979 62 G HN 0.372 nan 8.290 nan 0.000 0.545 63 c N 1.731 120.499 118.600 0.279 0.000 2.562 63 c HA 0.205 4.775 4.570 -0.000 0.000 0.266 63 c C 1.965 176.179 174.090 0.205 0.000 1.382 63 c CA 0.843 57.311 56.329 0.232 0.000 1.742 63 c CB -1.211 41.379 42.510 0.133 0.000 1.812 63 c HN 0.557 nan 8.230 nan 0.000 0.559 64 N N 0.936 119.752 118.700 0.193 0.000 2.276 64 N HA 0.305 5.045 4.740 -0.000 0.000 0.212 64 N C 0.699 176.279 175.510 0.117 0.000 1.127 64 N CA 0.853 53.977 53.050 0.124 0.000 0.834 64 N CB 0.347 38.873 38.487 0.064 0.000 1.014 64 N HN 0.600 nan 8.380 nan 0.000 0.491 65 G N -1.311 107.614 108.800 0.209 0.000 2.541 65 G HA2 0.329 4.289 3.960 -0.000 0.000 0.686 65 G HA3 0.329 4.289 3.960 -0.000 0.000 0.686 65 G C -0.456 174.230 174.900 -0.357 0.000 1.286 65 G CA -0.592 44.563 45.100 0.091 0.000 0.894 65 G HN 0.531 nan 8.290 nan 0.000 0.575 66 G N -1.558 106.904 108.800 -0.562 0.000 2.430 66 G HA2 0.687 4.647 3.960 -0.000 0.000 0.300 66 G HA3 0.687 4.647 3.960 -0.000 0.000 0.300 66 G C -1.459 173.197 174.900 -0.407 0.000 1.330 66 G CA -0.403 44.150 45.100 -0.911 0.000 0.813 66 G HN 1.234 nan 8.290 nan 0.000 0.487 67 L N 0.392 121.398 121.223 -0.362 0.000 2.354 67 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 67 L C 1.233 177.992 176.870 -0.187 0.000 1.005 67 L CA -0.959 53.776 54.840 -0.174 0.000 0.819 67 L CB 2.233 44.201 42.059 -0.152 0.000 1.311 67 L HN 0.571 nan 8.230 nan 0.000 0.423 68 I N 1.454 121.933 120.570 -0.152 0.000 2.142 68 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 68 I C 2.169 177.881 176.117 -0.676 0.000 1.078 68 I CA 1.475 62.583 61.300 -0.319 0.000 1.343 68 I CB -0.208 37.753 38.000 -0.065 0.000 1.046 68 I HN 0.855 nan 8.210 nan 0.000 0.405 69 N N 0.986 119.200 118.700 -0.810 0.000 2.166 69 N HA -0.216 4.524 4.740 -0.000 0.000 0.186 69 N C 1.410 176.568 175.510 -0.585 0.000 1.019 69 N CA 1.609 54.056 53.050 -1.005 0.000 0.856 69 N CB -1.082 36.839 38.487 -0.942 0.000 0.993 69 N HN 0.313 nan 8.380 nan 0.000 0.426 70 N N 1.405 119.880 118.700 -0.376 0.000 2.120 70 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 70 N C 1.813 177.179 175.510 -0.240 0.000 1.024 70 N CA 1.723 54.621 53.050 -0.253 0.000 0.852 70 N CB -0.721 37.617 38.487 -0.249 0.000 1.003 70 N HN 0.465 nan 8.380 nan 0.000 0.424 71 A N 0.471 123.119 122.820 -0.285 0.000 1.892 71 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 71 A C 1.967 179.425 177.584 -0.211 0.000 1.188 71 A CA 1.344 53.264 52.037 -0.195 0.000 0.631 71 A CB -0.966 17.931 19.000 -0.171 0.000 0.822 71 A HN 0.212 nan 8.150 nan 0.000 0.447 72 F N 0.291 120.058 119.950 -0.305 0.000 2.186 72 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 72 F C 2.504 178.201 175.800 -0.171 0.000 1.090 72 F CA 1.122 58.929 58.000 -0.322 0.000 1.307 72 F CB -0.572 37.992 39.000 -0.727 0.000 1.019 72 F HN 0.224 nan 8.300 nan 0.000 0.489 73 E N 0.376 120.572 120.200 -0.007 0.000 2.058 73 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 73 E C 1.824 178.464 176.600 0.067 0.000 0.997 73 E CA 1.560 58.016 56.400 0.094 0.000 0.801 73 E CB -0.501 29.237 29.700 0.063 0.000 0.746 73 E HN 0.363 nan 8.360 nan 0.000 0.450 74 D N 0.218 120.632 120.400 0.023 0.000 2.144 74 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 74 D C 2.047 178.379 176.300 0.053 0.000 0.984 74 D CA 0.792 54.812 54.000 0.033 0.000 0.834 74 D CB -0.219 40.593 40.800 0.019 0.000 0.955 74 D HN 0.189 nan 8.370 nan 0.000 0.465 75 M N -0.201 119.442 119.600 0.071 0.000 2.108 75 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 75 M C 2.154 178.511 176.300 0.095 0.000 1.066 75 M CA 1.103 56.457 55.300 0.091 0.000 1.107 75 M CB -0.239 32.447 32.600 0.144 0.000 1.356 75 M HN 0.012 nan 8.290 nan 0.000 0.406 76 I N -0.002 120.633 120.570 0.108 0.000 2.142 76 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 76 I C 2.384 178.540 176.117 0.065 0.000 1.078 76 I CA 1.465 62.821 61.300 0.093 0.000 1.343 76 I CB -0.404 37.662 38.000 0.111 0.000 1.046 76 I HN 0.285 nan 8.210 nan 0.000 0.405 77 E N 0.768 121.003 120.200 0.058 0.000 2.085 77 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 77 E C 2.172 178.790 176.600 0.031 0.000 0.994 77 E CA 1.179 57.602 56.400 0.038 0.000 0.801 77 E CB -0.085 29.634 29.700 0.032 0.000 0.743 77 E HN 0.419 nan 8.360 nan 0.000 0.453 78 L N -0.748 120.497 121.223 0.038 0.000 2.551 78 L HA 0.031 4.371 4.340 -0.000 0.000 0.228 78 L C 1.275 178.167 176.870 0.036 0.000 1.153 78 L CA 0.461 55.322 54.840 0.035 0.000 0.851 78 L CB -0.147 41.935 42.059 0.038 0.000 0.959 78 L HN 0.373 nan 8.230 nan 0.000 0.451 79 G N -0.027 108.797 108.800 0.040 0.000 2.182 79 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.248 79 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.248 79 G C 0.620 175.548 174.900 0.047 0.000 1.042 79 G CA 0.173 45.295 45.100 0.037 0.000 0.775 79 G HN 0.840 nan 8.290 nan 0.000 0.501 80 G N -1.262 107.576 108.800 0.064 0.000 2.725 80 G HA2 0.171 4.131 3.960 -0.000 0.000 0.220 80 G HA3 0.171 4.131 3.960 -0.000 0.000 0.220 80 G C -0.444 174.494 174.900 0.064 0.000 1.357 80 G CA -0.190 44.958 45.100 0.081 0.000 0.866 80 G HN 1.237 nan 8.290 nan 0.000 0.548 81 I N -0.233 120.381 120.570 0.073 0.000 2.608 81 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 81 I C 0.981 177.140 176.117 0.071 0.000 1.049 81 I CA -0.686 60.635 61.300 0.034 0.000 1.063 81 I CB 1.389 39.374 38.000 -0.025 0.000 1.248 81 I HN 0.823 nan 8.210 nan 0.000 0.424 82 c N 6.131 124.766 118.600 0.060 0.000 2.676 82 c HA 0.174 4.744 4.570 -0.000 0.000 0.416 82 c C -1.819 172.292 174.090 0.035 0.000 1.299 82 c CA -0.275 56.114 56.329 0.100 0.000 2.048 82 c CB -0.072 42.549 42.510 0.184 0.000 2.713 82 c HN 0.475 nan 8.230 nan 0.000 0.624 83 P HA 0.047 nan 4.420 nan 0.000 0.266 83 P C 0.133 177.429 177.300 -0.007 0.000 1.195 83 P CA 0.438 63.505 63.100 -0.054 0.000 0.768 83 P CB 0.460 32.139 31.700 -0.035 0.000 0.838 84 D N 1.526 121.899 120.400 -0.045 0.000 2.348 84 D HA -0.066 4.574 4.640 -0.000 0.000 0.216 84 D C 1.906 178.231 176.300 0.040 0.000 0.970 84 D CA 0.993 54.993 54.000 -0.000 0.000 0.889 84 D CB -1.177 39.597 40.800 -0.043 0.000 0.912 84 D HN 0.448 nan 8.370 nan 0.000 0.524 85 G N 0.532 109.343 108.800 0.019 0.000 2.443 85 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 85 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 85 G C 1.175 176.101 174.900 0.043 0.000 1.131 85 G CA 0.609 45.725 45.100 0.027 0.000 0.775 85 G HN 0.240 nan 8.290 nan 0.000 0.547 86 D N -1.709 118.729 120.400 0.063 0.000 2.360 86 D HA 0.086 4.726 4.640 -0.000 0.000 0.210 86 D C -0.402 175.958 176.300 0.100 0.000 1.047 86 D CA 0.092 54.131 54.000 0.065 0.000 0.854 86 D CB 0.620 41.462 40.800 0.069 0.000 0.936 86 D HN 0.446 nan 8.370 nan 0.000 0.514 87 Y N 0.815 121.114 120.300 -0.002 0.000 2.643 87 Y HA 0.193 4.743 4.550 -0.000 0.000 0.290 87 Y C -2.704 173.202 175.900 0.009 0.000 1.064 87 Y CA -1.786 56.315 58.100 0.001 0.000 1.205 87 Y CB 1.408 39.866 38.460 -0.003 0.000 1.130 87 Y HN -0.184 nan 8.280 nan 0.000 0.593 88 P HA -0.058 nan 4.420 nan 0.000 0.271 88 P C -1.140 176.290 177.300 0.217 0.000 1.233 88 P CA 0.250 63.455 63.100 0.175 0.000 0.789 88 P CB 0.706 32.472 31.700 0.110 0.000 0.951 89 Y N 1.547 121.881 120.300 0.057 0.000 2.365 89 Y HA 0.303 4.853 4.550 -0.000 0.000 0.340 89 Y C 0.905 176.844 175.900 0.066 0.000 1.016 89 Y CA -0.159 57.974 58.100 0.055 0.000 1.196 89 Y CB 0.497 39.002 38.460 0.076 0.000 1.167 89 Y HN 0.132 nan 8.280 nan 0.000 0.509 90 V N 1.974 121.656 119.914 -0.386 0.000 3.276 90 V HA 0.292 4.412 4.120 -0.000 0.000 0.319 90 V C 0.823 176.636 176.094 -0.468 0.000 1.427 90 V CA 0.389 62.508 62.300 -0.303 0.000 1.102 90 V CB -0.792 30.956 31.823 -0.124 0.000 1.020 90 V HN 0.980 nan 8.190 nan 0.000 0.456 91 S N 2.750 117.813 115.700 -1.061 0.000 3.961 91 S HA -0.304 4.166 4.470 -0.000 0.000 0.627 91 S C 0.786 175.207 174.600 -0.298 0.000 2.148 91 S CA 1.748 59.513 58.200 -0.724 0.000 4.099 91 S CB -1.593 61.431 63.200 -0.294 0.000 0.219 91 S HN 1.248 nan 8.310 nan 0.000 0.744 92 D N 2.089 122.410 120.400 -0.132 0.000 2.323 92 D HA 0.483 5.123 4.640 -0.000 0.000 0.239 92 D C 0.376 176.644 176.300 -0.054 0.000 1.129 92 D CA 0.725 54.692 54.000 -0.056 0.000 0.865 92 D CB -0.832 39.956 40.800 -0.021 0.000 0.913 92 D HN 0.867 nan 8.370 nan 0.000 0.517 93 A N 1.240 124.010 122.820 -0.083 0.000 2.440 93 A HA 0.441 4.761 4.320 -0.000 0.000 0.251 93 A C -2.152 175.413 177.584 -0.032 0.000 1.089 93 A CA -1.136 50.869 52.037 -0.053 0.000 0.779 93 A CB -0.123 18.840 19.000 -0.062 0.000 1.022 93 A HN 0.048 nan 8.150 nan 0.000 0.492 94 P HA 0.140 nan 4.420 nan 0.000 0.264 94 P C -0.606 176.698 177.300 0.006 0.000 1.183 94 P CA 0.551 63.652 63.100 0.002 0.000 0.763 94 P CB 0.274 31.975 31.700 0.003 0.000 0.807 95 N N 1.553 120.268 118.700 0.024 0.000 2.516 95 N HA 0.337 5.077 4.740 -0.000 0.000 0.268 95 N C -1.747 173.799 175.510 0.060 0.000 1.096 95 N CA -0.504 52.569 53.050 0.039 0.000 0.954 95 N CB 0.991 39.511 38.487 0.055 0.000 1.676 95 N HN 0.126 nan 8.380 nan 0.000 0.490 96 L N 1.471 122.725 121.223 0.053 0.000 2.325 96 L HA 0.494 4.834 4.340 -0.000 0.000 0.279 96 L C 0.453 177.383 176.870 0.100 0.000 1.054 96 L CA -1.036 53.841 54.840 0.061 0.000 0.804 96 L CB 1.438 43.516 42.059 0.032 0.000 1.200 96 L HN 0.649 nan 8.230 nan 0.000 0.436 97 c N 3.797 122.469 118.600 0.120 0.000 2.590 97 c HA 0.114 4.684 4.570 -0.000 0.000 0.411 97 c C 0.284 174.446 174.090 0.120 0.000 1.420 97 c CA -0.056 56.370 56.329 0.162 0.000 1.643 97 c CB -0.825 41.761 42.510 0.127 0.000 2.528 97 c HN 0.816 nan 8.230 nan 0.000 0.606 98 N N 4.594 123.391 118.700 0.160 0.000 2.558 98 N HA 0.285 5.025 4.740 -0.000 0.000 0.285 98 N C 0.197 175.800 175.510 0.155 0.000 1.112 98 N CA -0.660 52.432 53.050 0.069 0.000 0.857 98 N CB 1.084 39.532 38.487 -0.066 0.000 1.376 98 N HN 0.762 nan 8.380 nan 0.000 0.526 99 I N -1.174 119.465 120.570 0.114 0.000 3.684 99 I HA 0.367 4.537 4.170 -0.000 0.000 0.304 99 I C 0.107 176.278 176.117 0.090 0.000 1.278 99 I CA 0.377 61.748 61.300 0.119 0.000 1.272 99 I CB 0.204 38.247 38.000 0.072 0.000 1.029 99 I HN 0.140 nan 8.210 nan 0.000 0.458 100 D N 1.247 121.683 120.400 0.060 0.000 2.980 100 D HA 0.198 4.838 4.640 -0.000 0.000 0.333 100 D C 1.138 177.447 176.300 0.015 0.000 1.356 100 D CA -0.168 53.853 54.000 0.035 0.000 0.847 100 D CB 0.349 41.158 40.800 0.015 0.000 1.122 100 D HN 0.092 nan 8.370 nan 0.000 0.475 101 R N -0.445 120.073 120.500 0.029 0.000 2.310 101 R HA 0.184 4.524 4.340 -0.000 0.000 0.202 101 R C 0.427 176.740 176.300 0.021 0.000 0.933 101 R CA 0.218 56.307 56.100 -0.018 0.000 1.054 101 R CB -0.141 30.095 30.300 -0.106 0.000 0.985 101 R HN 0.402 nan 8.270 nan 0.000 0.489 102 c N -2.959 115.670 118.600 0.048 0.000 3.171 102 c HA 0.450 5.020 4.570 -0.000 0.000 0.308 102 c C 1.955 176.064 174.090 0.032 0.000 1.334 102 c CA -0.585 55.773 56.329 0.047 0.000 1.473 102 c CB 1.481 44.037 42.510 0.077 0.000 1.866 102 c HN 0.338 nan 8.230 nan 0.000 0.465 103 T N -2.290 112.280 114.554 0.026 0.000 2.985 103 T HA 0.119 4.469 4.350 -0.000 0.000 0.266 103 T C 0.292 174.992 174.700 -0.000 0.000 1.076 103 T CA 1.254 63.361 62.100 0.011 0.000 1.135 103 T CB -0.200 68.673 68.868 0.008 0.000 0.890 103 T HN 0.869 nan 8.240 nan 0.000 0.480 104 E N 0.169 120.370 120.200 0.003 0.000 2.274 104 E HA 0.426 4.776 4.350 -0.000 0.000 0.269 104 E C -1.246 175.327 176.600 -0.046 0.000 0.891 104 E CA -0.680 55.689 56.400 -0.052 0.000 0.784 104 E CB 1.802 31.440 29.700 -0.104 0.000 1.225 104 E HN 0.262 nan 8.360 nan 0.000 0.412 105 K N 1.970 122.327 120.400 -0.071 0.000 2.095 105 K HA 0.400 4.720 4.320 -0.000 0.000 0.252 105 K C -1.017 175.499 176.600 -0.141 0.000 0.977 105 K CA -0.721 55.566 56.287 0.002 0.000 0.900 105 K CB 1.040 33.556 32.500 0.026 0.000 1.060 105 K HN 0.375 nan 8.250 nan 0.000 0.449 106 Y N -0.034 120.226 120.300 -0.065 0.000 2.334 106 Y HA 0.350 4.900 4.550 -0.000 0.000 0.336 106 Y C 0.655 176.583 175.900 0.047 0.000 0.960 106 Y CA -0.456 57.584 58.100 -0.101 0.000 1.164 106 Y CB 1.782 40.005 38.460 -0.395 0.000 1.155 106 Y HN 0.726 nan 8.280 nan 0.000 0.478 107 G N 2.955 111.900 108.800 0.242 0.000 2.705 107 G HA2 0.736 4.696 3.960 -0.000 0.000 0.299 107 G HA3 0.736 4.696 3.960 -0.000 0.000 0.299 107 G C -0.894 174.152 174.900 0.243 0.000 1.315 107 G CA -0.939 44.287 45.100 0.209 0.000 1.045 107 G HN 0.690 nan 8.290 nan 0.000 0.517 108 I N -3.175 117.483 120.570 0.146 0.000 2.846 108 I HA 0.602 4.772 4.170 -0.000 0.000 0.307 108 I C 0.494 176.643 176.117 0.053 0.000 1.053 108 I CA -1.194 60.154 61.300 0.080 0.000 1.050 108 I CB 2.711 40.741 38.000 0.051 0.000 1.239 108 I HN 0.482 nan 8.210 nan 0.000 0.439 109 K N 1.204 121.614 120.400 0.017 0.000 2.044 109 K HA 0.180 4.500 4.320 -0.000 0.000 0.204 109 K C 0.428 177.037 176.600 0.016 0.000 1.045 109 K CA 0.891 57.185 56.287 0.012 0.000 0.951 109 K CB -0.002 32.494 32.500 -0.006 0.000 0.738 109 K HN 0.673 nan 8.250 nan 0.000 0.443 110 N N -1.699 117.001 118.700 -0.001 0.000 3.277 110 N HA 0.175 4.915 4.740 -0.000 0.000 0.278 110 N C -1.982 173.523 175.510 -0.008 0.000 1.544 110 N CA -0.731 52.317 53.050 -0.003 0.000 0.869 110 N CB 1.175 39.615 38.487 -0.078 0.000 1.584 110 N HN -0.025 nan 8.380 nan 0.000 0.564 111 Y N -0.642 119.584 120.300 -0.124 0.000 2.553 111 Y HA 0.798 5.348 4.550 -0.000 0.000 0.347 111 Y C -1.555 174.339 175.900 -0.010 0.000 1.019 111 Y CA -1.204 56.778 58.100 -0.196 0.000 1.032 111 Y CB 0.953 39.165 38.460 -0.413 0.000 1.284 111 Y HN 0.356 nan 8.280 nan 0.000 0.466 112 L N 2.233 123.504 121.223 0.079 0.000 2.346 112 L HA 0.647 4.987 4.340 -0.000 0.000 0.276 112 L C -0.294 176.743 176.870 0.277 0.000 1.006 112 L CA -0.376 54.520 54.840 0.094 0.000 0.817 112 L CB 2.094 44.183 42.059 0.051 0.000 1.272 112 L HN 0.824 nan 8.230 nan 0.000 0.421 113 S N 3.433 119.268 115.700 0.225 0.000 2.499 113 S HA 0.504 4.974 4.470 -0.000 0.000 0.275 113 S C -0.492 174.061 174.600 -0.079 0.000 1.257 113 S CA -0.563 57.632 58.200 -0.009 0.000 1.050 113 S CB 0.231 63.434 63.200 0.004 0.000 0.937 113 S HN 0.465 nan 8.310 nan 0.000 0.490 114 V N 8.673 128.464 119.914 -0.205 0.000 2.432 114 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 114 V C -2.021 173.856 176.094 -0.361 0.000 1.043 114 V CA -1.881 60.246 62.300 -0.287 0.000 0.925 114 V CB 0.867 32.583 31.823 -0.178 0.000 0.985 114 V HN 0.732 nan 8.190 nan 0.000 0.466 115 P HA 0.101 nan 4.420 nan 0.000 0.269 115 P C 0.262 177.413 177.300 -0.249 0.000 1.209 115 P CA -0.195 62.711 63.100 -0.324 0.000 0.776 115 P CB 0.503 31.999 31.700 -0.341 0.000 0.876 116 D N 1.179 121.483 120.400 -0.160 0.000 2.350 116 D HA -0.167 4.473 4.640 -0.000 0.000 0.216 116 D C 0.688 176.945 176.300 -0.072 0.000 0.968 116 D CA 0.998 54.931 54.000 -0.111 0.000 0.894 116 D CB -0.836 39.919 40.800 -0.076 0.000 0.909 116 D HN 0.313 nan 8.370 nan 0.000 0.520 117 N N 0.102 118.755 118.700 -0.078 0.000 2.268 117 N HA -0.026 4.714 4.740 -0.000 0.000 0.204 117 N C 0.386 175.882 175.510 -0.023 0.000 1.124 117 N CA -0.106 52.923 53.050 -0.034 0.000 0.838 117 N CB 0.313 38.785 38.487 -0.025 0.000 0.994 117 N HN -0.016 nan 8.380 nan 0.000 0.489 118 K N 0.543 120.893 120.400 -0.084 0.000 2.536 118 K HA 0.318 4.638 4.320 -0.000 0.000 0.203 118 K C 1.301 177.894 176.600 -0.012 0.000 1.063 118 K CA -0.188 56.068 56.287 -0.052 0.000 1.063 118 K CB 0.465 32.817 32.500 -0.248 0.000 0.843 118 K HN 0.124 nan 8.250 nan 0.000 0.521 119 L N 0.550 121.772 121.223 -0.003 0.000 2.042 119 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 119 L C 2.191 179.120 176.870 0.098 0.000 1.076 119 L CA 1.555 56.405 54.840 0.018 0.000 0.749 119 L CB -0.315 41.712 42.059 -0.053 0.000 0.893 119 L HN 0.142 nan 8.230 nan 0.000 0.432 120 K N -0.207 120.240 120.400 0.079 0.000 2.057 120 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 120 K C 2.085 178.608 176.600 -0.129 0.000 1.050 120 K CA 1.323 57.536 56.287 -0.123 0.000 0.935 120 K CB -0.082 32.179 32.500 -0.398 0.000 0.715 120 K HN 0.313 nan 8.250 nan 0.000 0.439 121 E N 0.750 120.931 120.200 -0.031 0.000 2.051 121 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 121 E C 1.943 178.561 176.600 0.029 0.000 0.991 121 E CA 1.083 57.413 56.400 -0.116 0.000 0.799 121 E CB -0.025 29.806 29.700 0.220 0.000 0.748 121 E HN 0.289 nan 8.360 nan 0.000 0.449 122 A N 1.104 124.019 122.820 0.158 0.000 1.902 122 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 122 A C 2.225 179.895 177.584 0.143 0.000 1.181 122 A CA 1.089 53.247 52.037 0.201 0.000 0.623 122 A CB -0.688 18.442 19.000 0.216 0.000 0.818 122 A HN 0.321 nan 8.150 nan 0.000 0.443 123 L N -1.212 120.114 121.223 0.173 0.000 1.994 123 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 123 L C 2.813 179.860 176.870 0.295 0.000 1.071 123 L CA 1.846 56.880 54.840 0.323 0.000 0.745 123 L CB -0.364 41.985 42.059 0.483 0.000 0.892 123 L HN 0.410 nan 8.230 nan 0.000 0.431 124 R N -0.083 120.348 120.500 -0.114 0.000 2.083 124 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 124 R C 1.796 177.635 176.300 -0.769 0.000 1.137 124 R CA 2.083 57.708 56.100 -0.791 0.000 0.951 124 R CB -0.464 28.970 30.300 -1.444 0.000 0.851 124 R HN 0.238 nan 8.270 nan 0.000 0.434 125 F N -1.968 117.902 119.950 -0.134 0.000 2.653 125 F HA 0.222 4.749 4.527 -0.000 0.000 0.288 125 F C 1.399 177.210 175.800 0.018 0.000 1.121 125 F CA -0.033 57.938 58.000 -0.048 0.000 1.384 125 F CB 0.179 39.122 39.000 -0.095 0.000 1.115 125 F HN -0.050 nan 8.300 nan 0.000 0.599 126 L N -1.146 120.138 121.223 0.101 0.000 2.362 126 L HA 0.534 4.874 4.340 -0.000 0.000 0.204 126 L C 1.073 177.863 176.870 -0.134 0.000 1.060 126 L CA 0.926 55.692 54.840 -0.123 0.000 0.827 126 L CB -0.645 41.325 42.059 -0.149 0.000 1.027 126 L HN 0.128 nan 8.230 nan 0.000 0.474 127 G N -1.918 106.857 108.800 -0.042 0.000 2.353 127 G HA2 0.034 3.994 3.960 -0.000 0.000 0.424 127 G HA3 0.034 3.994 3.960 -0.000 0.000 0.424 127 G C -2.948 171.841 174.900 -0.186 0.000 1.320 127 G CA -1.091 43.775 45.100 -0.390 0.000 0.995 127 G HN -0.176 nan 8.290 nan 0.000 0.580 128 P HA 0.335 nan 4.420 nan 0.000 0.264 128 P C -0.165 177.142 177.300 0.012 0.000 1.179 128 P CA 0.358 63.434 63.100 -0.040 0.000 0.763 128 P CB 0.296 31.956 31.700 -0.066 0.000 0.806 129 I N 1.109 121.722 120.570 0.072 0.000 2.474 129 I HA 0.218 4.388 4.170 -0.000 0.000 0.294 129 I C 0.115 176.289 176.117 0.096 0.000 1.005 129 I CA -0.638 60.710 61.300 0.080 0.000 1.113 129 I CB 1.843 39.874 38.000 0.052 0.000 1.289 129 I HN 0.121 nan 8.210 nan 0.000 0.436 130 S N 6.954 122.755 115.700 0.169 0.000 2.474 130 S HA 0.561 5.031 4.470 -0.000 0.000 0.276 130 S C -0.183 174.495 174.600 0.130 0.000 1.227 130 S CA -0.442 57.851 58.200 0.155 0.000 1.050 130 S CB 0.049 63.389 63.200 0.232 0.000 0.939 130 S HN 0.503 nan 8.310 nan 0.000 0.490 131 I N -0.046 120.547 120.570 0.039 0.000 2.934 131 I HA 0.732 4.902 4.170 -0.000 0.000 0.306 131 I C -0.051 176.052 176.117 -0.024 0.000 1.110 131 I CA -1.068 60.233 61.300 0.001 0.000 1.019 131 I CB 2.224 40.194 38.000 -0.051 0.000 1.227 131 I HN 0.486 nan 8.210 nan 0.000 0.434 132 S N 3.010 118.704 115.700 -0.011 0.000 2.610 132 S HA 0.792 5.262 4.470 -0.000 0.000 0.273 132 S C -0.487 174.088 174.600 -0.042 0.000 1.274 132 S CA -0.594 57.592 58.200 -0.023 0.000 1.023 132 S CB 1.949 65.158 63.200 0.015 0.000 0.962 132 S HN 0.814 nan 8.310 nan 0.000 0.523 133 V N 0.300 120.180 119.914 -0.055 0.000 3.087 133 V HA 0.747 4.867 4.120 -0.000 0.000 0.306 133 V C -1.039 175.015 176.094 -0.066 0.000 1.187 133 V CA -0.623 61.641 62.300 -0.061 0.000 0.999 133 V CB 2.127 33.893 31.823 -0.096 0.000 1.049 133 V HN 1.375 nan 8.190 nan 0.000 0.431 134 A N 4.948 127.739 122.820 -0.048 0.000 2.366 134 A HA 0.689 5.009 4.320 -0.000 0.000 0.322 134 A C -0.348 177.172 177.584 -0.106 0.000 1.397 134 A CA -0.084 51.930 52.037 -0.039 0.000 0.984 134 A CB 0.422 19.436 19.000 0.022 0.000 1.149 134 A HN 1.686 nan 8.150 nan 0.000 0.540 135 V N 1.963 121.748 119.914 -0.216 0.000 2.539 135 V HA 0.838 4.958 4.120 -0.000 0.000 0.292 135 V C 0.294 176.370 176.094 -0.030 0.000 1.045 135 V CA 0.021 62.104 62.300 -0.362 0.000 0.945 135 V CB 1.020 32.397 31.823 -0.743 0.000 0.993 135 V HN 1.014 nan 8.190 nan 0.000 0.464 136 S N 1.952 117.746 115.700 0.157 0.000 2.768 136 S HA 0.398 4.868 4.470 -0.000 0.000 0.300 136 S C 0.766 175.560 174.600 0.322 0.000 1.122 136 S CA 0.071 58.406 58.200 0.226 0.000 0.995 136 S CB 1.435 64.793 63.200 0.263 0.000 1.195 136 S HN 0.972 nan 8.310 nan 0.000 0.547 137 D N 0.030 120.604 120.400 0.290 0.000 2.309 137 D HA -0.158 4.482 4.640 -0.000 0.000 0.212 137 D C 0.788 177.426 176.300 0.563 0.000 0.968 137 D CA 0.990 55.210 54.000 0.367 0.000 0.882 137 D CB -0.676 40.306 40.800 0.305 0.000 0.918 137 D HN 0.483 nan 8.370 nan 0.000 0.503 138 D N -0.268 120.453 120.400 0.535 0.000 2.178 138 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 138 D C 1.619 178.402 176.300 0.805 0.000 0.980 138 D CA 0.494 54.867 54.000 0.621 0.000 0.842 138 D CB -0.547 40.570 40.800 0.528 0.000 0.948 138 D HN 0.221 nan 8.370 nan 0.000 0.472 139 F N 1.460 121.755 119.950 0.575 0.000 2.126 139 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 139 F C 2.398 178.686 175.800 0.812 0.000 1.096 139 F CA 1.244 59.535 58.000 0.486 0.000 1.255 139 F CB -0.291 38.873 39.000 0.272 0.000 0.997 139 F HN -0.073 nan 8.300 nan 0.000 0.479 140 A N -1.273 122.049 122.820 0.837 0.000 2.015 140 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 140 A C 1.629 179.386 177.584 0.288 0.000 1.163 140 A CA 1.171 53.541 52.037 0.554 0.000 0.646 140 A CB -1.136 17.902 19.000 0.064 0.000 0.806 140 A HN 0.370 nan 8.150 nan 0.000 0.448 141 F N -2.256 117.945 119.950 0.419 0.000 2.727 141 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 141 F C 0.610 176.527 175.800 0.194 0.000 1.097 141 F CA -0.695 57.459 58.000 0.257 0.000 1.330 141 F CB -0.375 38.739 39.000 0.190 0.000 1.084 141 F HN 0.304 nan 8.300 nan 0.000 0.578 142 Y N 1.897 122.340 120.300 0.240 0.000 2.526 142 Y HA 0.132 4.682 4.550 -0.000 0.000 0.330 142 Y C 0.896 176.622 175.900 -0.289 0.000 1.156 142 Y CA -0.110 57.978 58.100 -0.021 0.000 1.419 142 Y CB 0.560 38.902 38.460 -0.196 0.000 1.250 142 Y HN 0.015 nan 8.280 nan 0.000 0.540 143 K N 3.527 123.353 120.400 -0.956 0.000 2.362 143 K HA 0.176 4.497 4.320 -0.000 0.000 0.203 143 K C -0.733 175.268 176.600 -0.999 0.000 1.198 143 K CA 0.582 56.387 56.287 -0.803 0.000 0.908 143 K CB 0.575 32.844 32.500 -0.386 0.000 1.236 143 K HN 0.813 nan 8.250 nan 0.000 0.487 144 E N -1.269 118.306 120.200 -1.041 0.000 2.409 144 E HA 0.496 4.846 4.350 -0.000 0.000 0.280 144 E C -0.233 176.200 176.600 -0.277 0.000 1.079 144 E CA -0.876 55.188 56.400 -0.559 0.000 0.840 144 E CB 1.297 30.817 29.700 -0.300 0.000 1.309 144 E HN 0.120 nan 8.360 nan 0.000 0.447 145 G N 0.552 109.300 108.800 -0.086 0.000 2.527 145 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.227 145 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.227 145 G C -0.705 174.239 174.900 0.074 0.000 1.291 145 G CA -0.336 44.741 45.100 -0.038 0.000 0.904 145 G HN 0.656 nan 8.290 nan 0.000 0.577 146 I N 0.595 121.190 120.570 0.041 0.000 2.321 146 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 146 I C 0.526 176.755 176.117 0.186 0.000 0.998 146 I CA -0.590 60.754 61.300 0.073 0.000 1.227 146 I CB 1.258 39.280 38.000 0.037 0.000 1.368 146 I HN 0.482 nan 8.210 nan 0.000 0.466 147 F N 7.443 127.402 119.950 0.015 0.000 2.604 147 F HA -0.106 4.421 4.527 -0.000 0.000 0.393 147 F C 1.008 176.844 175.800 0.060 0.000 1.043 147 F CA -0.021 57.971 58.000 -0.013 0.000 1.227 147 F CB 0.291 39.155 39.000 -0.227 0.000 1.016 147 F HN 0.587 nan 8.300 nan 0.000 0.556 148 D N 2.896 122.968 120.400 -0.546 0.000 2.535 148 D HA 0.230 4.870 4.640 -0.000 0.000 0.229 148 D C 0.562 176.519 176.300 -0.571 0.000 1.238 148 D CA -0.039 53.704 54.000 -0.428 0.000 0.824 148 D CB -0.370 40.334 40.800 -0.161 0.000 1.045 148 D HN 0.554 nan 8.370 nan 0.000 0.500 149 G N -0.364 107.703 108.800 -1.223 0.000 2.557 149 G HA2 0.407 4.367 3.960 -0.000 0.000 0.302 149 G HA3 0.407 4.367 3.960 -0.000 0.000 0.302 149 G C -0.307 174.463 174.900 -0.217 0.000 1.311 149 G CA -0.697 44.059 45.100 -0.572 0.000 1.030 149 G HN 0.063 nan 8.290 nan 0.000 0.509 150 E N -1.424 118.824 120.200 0.079 0.000 2.373 150 E HA 0.242 4.592 4.350 -0.000 0.000 0.263 150 E C -0.315 176.471 176.600 0.309 0.000 1.073 150 E CA -0.266 56.229 56.400 0.159 0.000 0.894 150 E CB 1.033 30.815 29.700 0.136 0.000 1.008 150 E HN 0.279 nan 8.360 nan 0.000 0.420 151 c N 1.895 120.639 118.600 0.240 0.000 2.459 151 c HA 0.413 4.983 4.570 -0.000 0.000 0.374 151 c C 1.097 175.286 174.090 0.165 0.000 1.241 151 c CA -0.607 55.864 56.329 0.237 0.000 2.352 151 c CB 0.478 43.096 42.510 0.179 0.000 2.490 151 c HN 0.811 nan 8.230 nan 0.000 0.583 152 G N 1.246 110.120 108.800 0.124 0.000 2.667 152 G HA2 0.158 4.117 3.960 -0.000 0.000 0.250 152 G HA3 0.158 4.117 3.960 -0.000 0.000 0.250 152 G C 0.376 175.316 174.900 0.066 0.000 1.212 152 G CA -0.067 45.080 45.100 0.079 0.000 0.874 152 G HN 0.810 nan 8.290 nan 0.000 0.561 153 D N -1.168 119.262 120.400 0.051 0.000 2.269 153 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 153 D C 1.171 177.491 176.300 0.033 0.000 0.963 153 D CA 1.123 55.147 54.000 0.041 0.000 0.864 153 D CB 0.344 41.164 40.800 0.033 0.000 0.936 153 D HN 0.594 nan 8.370 nan 0.000 0.505 154 Q N -0.230 119.588 119.800 0.028 0.000 2.426 154 Q HA 0.249 4.589 4.340 -0.000 0.000 0.278 154 Q C -1.382 174.629 176.000 0.018 0.000 1.007 154 Q CA -0.715 55.101 55.803 0.022 0.000 0.850 154 Q CB 1.135 29.883 28.738 0.016 0.000 1.427 154 Q HN -0.067 nan 8.270 nan 0.000 0.391 155 L N 3.637 124.870 121.223 0.018 0.000 2.540 155 L HA 0.081 4.421 4.340 -0.000 0.000 0.276 155 L C 0.648 177.530 176.870 0.020 0.000 1.212 155 L CA 0.366 55.216 54.840 0.015 0.000 0.893 155 L CB -0.089 41.981 42.059 0.019 0.000 1.138 155 L HN 0.864 nan 8.230 nan 0.000 0.491 156 N N 0.088 118.804 118.700 0.026 0.000 1.952 156 N HA 0.024 4.764 4.740 -0.000 0.000 0.228 156 N C -0.299 175.279 175.510 0.114 0.000 1.398 156 N CA -0.310 52.769 53.050 0.048 0.000 0.817 156 N CB 0.339 38.840 38.487 0.022 0.000 1.101 156 N HN 0.611 nan 8.380 nan 0.000 0.498 157 H N 0.584 119.623 119.070 -0.050 0.000 2.966 157 H HA 0.765 5.321 4.556 -0.000 0.000 0.347 157 H C -1.547 173.737 175.328 -0.073 0.000 1.048 157 H CA -0.675 55.331 56.048 -0.070 0.000 1.295 157 H CB 1.681 31.337 29.762 -0.177 0.000 1.744 157 H HN 0.310 nan 8.280 nan 0.000 0.513 158 A N 4.297 126.963 122.820 -0.257 0.000 2.301 158 A HA 0.691 5.011 4.320 -0.000 0.000 0.298 158 A C -0.327 176.938 177.584 -0.533 0.000 1.185 158 A CA 0.216 52.093 52.037 -0.266 0.000 0.830 158 A CB 0.064 19.021 19.000 -0.071 0.000 1.112 158 A HN 0.788 nan 8.150 nan 0.000 0.508 159 V N -0.043 119.656 119.914 -0.359 0.000 3.084 159 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 159 V C -0.386 175.629 176.094 -0.131 0.000 1.311 159 V CA -1.175 60.934 62.300 -0.318 0.000 1.062 159 V CB 1.624 33.253 31.823 -0.324 0.000 1.113 159 V HN 0.799 nan 8.190 nan 0.000 0.468 160 M N 1.574 121.130 119.600 -0.074 0.000 2.321 160 M HA 0.555 5.035 4.480 -0.000 0.000 0.315 160 M C -1.512 174.828 176.300 0.066 0.000 1.052 160 M CA -0.636 54.671 55.300 0.011 0.000 0.936 160 M CB 1.955 34.575 32.600 0.033 0.000 1.639 160 M HN 0.631 nan 8.290 nan 0.000 0.433 161 L N 4.615 125.886 121.223 0.080 0.000 2.260 161 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 161 L C 0.412 177.413 176.870 0.219 0.000 1.057 161 L CA 0.151 55.069 54.840 0.129 0.000 0.811 161 L CB 1.245 43.326 42.059 0.037 0.000 1.184 161 L HN 0.672 nan 8.230 nan 0.000 0.429 162 V N 1.870 121.964 119.914 0.299 0.000 3.556 162 V HA 0.847 4.967 4.120 -0.000 0.000 0.287 162 V C 0.559 176.906 176.094 0.421 0.000 1.422 162 V CA 0.616 63.136 62.300 0.367 0.000 1.038 162 V CB -0.167 31.873 31.823 0.362 0.000 0.850 162 V HN 0.847 nan 8.190 nan 0.000 0.437 163 G N 0.656 109.684 108.800 0.381 0.000 2.321 163 G HA2 0.532 4.492 3.960 -0.000 0.000 0.296 163 G HA3 0.532 4.492 3.960 -0.000 0.000 0.296 163 G C -1.605 173.539 174.900 0.407 0.000 1.287 163 G CA -0.194 45.067 45.100 0.269 0.000 0.846 163 G HN 0.868 nan 8.290 nan 0.000 0.508 164 F N -1.574 118.476 119.950 0.166 0.000 2.631 164 F HA 0.938 5.465 4.527 -0.000 0.000 0.308 164 F C 0.166 175.868 175.800 -0.164 0.000 1.097 164 F CA -0.605 57.407 58.000 0.020 0.000 0.952 164 F CB 1.743 40.734 39.000 -0.015 0.000 1.307 164 F HN 1.140 nan 8.300 nan 0.000 0.450 165 G N 1.462 110.005 108.800 -0.428 0.000 2.708 165 G HA2 0.639 4.599 3.960 -0.000 0.000 0.289 165 G HA3 0.639 4.599 3.960 -0.000 0.000 0.289 165 G C -2.299 172.086 174.900 -0.858 0.000 1.416 165 G CA -1.029 43.659 45.100 -0.687 0.000 0.829 165 G HN 0.830 nan 8.290 nan 0.000 0.480 166 M N 0.700 120.044 119.600 -0.426 0.000 2.324 166 M HA 0.559 5.039 4.480 -0.000 0.000 0.288 166 M C -1.983 174.319 176.300 0.003 0.000 1.097 166 M CA -0.636 54.497 55.300 -0.279 0.000 0.928 166 M CB 2.196 34.557 32.600 -0.397 0.000 1.648 166 M HN 0.552 nan 8.290 nan 0.000 0.460 167 K N 2.807 123.283 120.400 0.126 0.000 2.376 167 K HA 0.366 4.686 4.320 -0.000 0.000 0.257 167 K C -1.115 175.527 176.600 0.069 0.000 0.939 167 K CA -0.353 55.999 56.287 0.109 0.000 0.809 167 K CB 1.902 34.484 32.500 0.136 0.000 1.121 167 K HN 0.760 nan 8.250 nan 0.000 0.425 168 E N 4.366 124.585 120.200 0.033 0.000 2.223 168 E HA 0.225 4.575 4.350 -0.000 0.000 0.282 168 E C -1.004 175.631 176.600 0.058 0.000 1.046 168 E CA -0.215 56.215 56.400 0.050 0.000 0.857 168 E CB 0.548 30.254 29.700 0.011 0.000 1.055 168 E HN 0.419 nan 8.360 nan 0.000 0.409 169 I N 4.531 125.170 120.570 0.114 0.000 2.466 169 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 169 I C -0.573 175.589 176.117 0.075 0.000 1.026 169 I CA -1.255 60.065 61.300 0.033 0.000 1.078 169 I CB 1.987 39.905 38.000 -0.136 0.000 1.249 169 I HN 0.268 nan 8.210 nan 0.000 0.429 170 V N 5.531 125.464 119.914 0.033 0.000 2.485 170 V HA -0.022 4.098 4.120 -0.000 0.000 0.287 170 V C 0.684 176.803 176.094 0.042 0.000 1.022 170 V CA -0.140 62.180 62.300 0.034 0.000 1.067 170 V CB 0.509 32.341 31.823 0.015 0.000 0.967 170 V HN 0.692 nan 8.190 nan 0.000 0.479 171 N N 8.669 127.402 118.700 0.054 0.000 2.438 171 N HA 0.093 4.833 4.740 -0.000 0.000 0.267 171 N C -1.239 174.287 175.510 0.027 0.000 1.222 171 N CA -1.630 51.449 53.050 0.049 0.000 0.930 171 N CB 1.602 40.119 38.487 0.049 0.000 1.083 171 N HN 0.335 nan 8.380 nan 0.000 0.476 172 P HA -0.106 nan 4.420 nan 0.000 0.225 172 P C 1.535 178.841 177.300 0.010 0.000 1.148 172 P CA 0.701 63.807 63.100 0.010 0.000 0.779 172 P CB 0.704 32.407 31.700 0.006 0.000 0.780 173 L N -0.095 121.136 121.223 0.013 0.000 2.071 173 L HA -0.047 4.293 4.340 -0.000 0.000 0.201 173 L C 2.639 179.516 176.870 0.010 0.000 1.076 173 L CA 2.316 57.162 54.840 0.011 0.000 0.755 173 L CB -1.091 40.975 42.059 0.012 0.000 0.915 173 L HN 0.072 nan 8.230 nan 0.000 0.445 174 T N -3.513 111.049 114.554 0.013 0.000 2.995 174 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 174 T C 0.911 175.617 174.700 0.010 0.000 1.091 174 T CA 0.392 62.499 62.100 0.011 0.000 1.128 174 T CB 0.037 68.913 68.868 0.012 0.000 0.891 174 T HN 0.240 nan 8.240 nan 0.000 0.492 175 K N 0.262 120.669 120.400 0.012 0.000 3.230 175 K HA -0.102 4.218 4.320 -0.000 0.000 0.285 175 K C -0.545 176.061 176.600 0.011 0.000 1.196 175 K CA 0.833 57.126 56.287 0.010 0.000 0.838 175 K CB -1.773 30.731 32.500 0.006 0.000 1.262 175 K HN 0.480 nan 8.250 nan 0.000 0.492 176 K N 0.236 120.645 120.400 0.015 0.000 2.318 176 K HA 0.460 4.780 4.320 -0.000 0.000 0.249 176 K C 0.594 177.208 176.600 0.023 0.000 0.942 176 K CA -0.279 56.017 56.287 0.015 0.000 0.808 176 K CB 1.982 34.489 32.500 0.011 0.000 1.189 176 K HN 0.163 nan 8.250 nan 0.000 0.428 177 G N 1.323 110.136 108.800 0.021 0.000 2.398 177 G HA2 0.156 4.116 3.960 -0.000 0.000 0.246 177 G HA3 0.156 4.116 3.960 -0.000 0.000 0.246 177 G C -0.532 174.386 174.900 0.030 0.000 1.289 177 G CA -0.036 45.083 45.100 0.031 0.000 0.869 177 G HN 0.497 nan 8.290 nan 0.000 0.543 178 E N 0.721 120.955 120.200 0.056 0.000 2.266 178 E HA 0.254 4.604 4.350 -0.000 0.000 0.268 178 E C -0.514 176.077 176.600 -0.015 0.000 0.879 178 E CA -0.766 55.632 56.400 -0.004 0.000 0.762 178 E CB 2.309 31.991 29.700 -0.031 0.000 1.199 178 E HN 0.363 nan 8.360 nan 0.000 0.422 179 K N 2.421 122.742 120.400 -0.131 0.000 2.258 179 K HA 0.255 4.575 4.320 -0.000 0.000 0.284 179 K C -0.671 175.713 176.600 -0.360 0.000 1.051 179 K CA -0.247 55.903 56.287 -0.229 0.000 0.923 179 K CB 0.602 32.915 32.500 -0.312 0.000 1.046 179 K HN 0.408 nan 8.250 nan 0.000 0.474 180 H N 3.383 122.319 119.070 -0.224 0.000 2.638 180 H HA 0.149 4.705 4.556 -0.000 0.000 0.317 180 H C -0.844 174.432 175.328 -0.087 0.000 1.006 180 H CA -0.617 55.396 56.048 -0.058 0.000 1.222 180 H CB 0.657 30.447 29.762 0.047 0.000 1.419 180 H HN 0.482 nan 8.280 nan 0.000 0.489 181 Y N 2.998 123.388 120.300 0.150 0.000 2.320 181 Y HA 0.240 4.790 4.550 -0.000 0.000 0.324 181 Y C -0.011 175.948 175.900 0.099 0.000 1.190 181 Y CA -0.696 57.412 58.100 0.014 0.000 1.215 181 Y CB 0.918 39.335 38.460 -0.072 0.000 1.221 181 Y HN 0.513 nan 8.280 nan 0.000 0.486 182 Y N -0.961 119.450 120.300 0.185 0.000 2.571 182 Y HA 0.621 5.171 4.550 -0.000 0.000 0.341 182 Y C -1.972 173.997 175.900 0.115 0.000 1.076 182 Y CA -2.306 55.876 58.100 0.136 0.000 1.029 182 Y CB 0.579 39.132 38.460 0.155 0.000 1.308 182 Y HN 0.428 nan 8.280 nan 0.000 0.461 183 Y N 2.232 122.752 120.300 0.366 0.000 2.301 183 Y HA 0.604 5.154 4.550 -0.000 0.000 0.325 183 Y C -0.105 176.024 175.900 0.382 0.000 1.203 183 Y CA -1.090 57.208 58.100 0.330 0.000 1.255 183 Y CB 1.267 39.879 38.460 0.254 0.000 1.232 183 Y HN 0.558 nan 8.280 nan 0.000 0.501 184 I N 4.497 125.386 120.570 0.531 0.000 2.355 184 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 184 I C -0.709 175.628 176.117 0.368 0.000 0.999 184 I CA -0.181 61.365 61.300 0.411 0.000 1.163 184 I CB 0.900 39.089 38.000 0.315 0.000 1.316 184 I HN 0.338 nan 8.210 nan 0.000 0.454 185 I N 6.031 126.803 120.570 0.337 0.000 2.441 185 I HA 0.338 4.508 4.170 -0.000 0.000 0.295 185 I C -0.087 176.215 176.117 0.309 0.000 0.994 185 I CA -0.835 60.624 61.300 0.264 0.000 1.144 185 I CB 2.001 40.103 38.000 0.170 0.000 1.314 185 I HN 0.513 nan 8.210 nan 0.000 0.445 186 K N 5.282 125.792 120.400 0.184 0.000 2.234 186 K HA 0.271 4.591 4.320 -0.000 0.000 0.277 186 K C -0.602 175.879 176.600 -0.199 0.000 1.038 186 K CA -0.427 55.786 56.287 -0.123 0.000 0.888 186 K CB 0.819 33.273 32.500 -0.076 0.000 1.091 186 K HN 0.490 nan 8.250 nan 0.000 0.467 187 N N 0.808 119.339 118.700 -0.282 0.000 2.530 187 N HA 0.220 4.960 4.740 -0.000 0.000 0.283 187 N C -0.729 174.552 175.510 -0.383 0.000 1.238 187 N CA -0.557 52.246 53.050 -0.412 0.000 0.971 187 N CB 1.479 39.570 38.487 -0.661 0.000 1.195 187 N HN 0.512 nan 8.380 nan 0.000 0.583 188 S N -0.316 115.118 115.700 -0.443 0.000 2.592 188 S HA 0.282 4.752 4.470 -0.000 0.000 0.243 188 S C -0.575 173.929 174.600 -0.160 0.000 1.160 188 S CA -0.679 57.318 58.200 -0.338 0.000 1.145 188 S CB -0.551 62.376 63.200 -0.455 0.000 0.909 188 S HN 0.525 nan 8.310 nan 0.000 0.487 189 W N 2.201 123.291 121.300 -0.350 0.000 2.862 189 W HA 0.618 5.278 4.660 -0.000 0.000 0.426 189 W C 1.107 177.544 176.519 -0.137 0.000 0.950 189 W CA -0.570 56.576 57.345 -0.332 0.000 2.150 189 W CB -0.528 28.583 29.460 -0.582 0.000 1.161 189 W HN 0.754 nan 8.180 nan 0.000 0.696 190 G N 0.883 109.728 108.800 0.075 0.000 2.795 190 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.664 190 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.664 190 G C 0.417 175.401 174.900 0.139 0.000 1.381 190 G CA -0.387 44.762 45.100 0.081 0.000 0.853 190 G HN 0.230 nan 8.290 nan 0.000 0.545 191 Q N -0.449 119.415 119.800 0.107 0.000 2.432 191 Q HA 0.073 4.413 4.340 -0.000 0.000 0.205 191 Q C 2.333 178.413 176.000 0.133 0.000 0.945 191 Q CA 1.278 57.152 55.803 0.118 0.000 0.924 191 Q CB 0.200 28.991 28.738 0.090 0.000 1.016 191 Q HN 0.612 nan 8.270 nan 0.000 0.503 192 Q N -0.943 118.940 119.800 0.138 0.000 2.403 192 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 192 Q C -0.632 175.465 176.000 0.161 0.000 0.932 192 Q CA 0.178 56.050 55.803 0.114 0.000 0.945 192 Q CB 0.233 29.020 28.738 0.081 0.000 1.045 192 Q HN 0.283 nan 8.270 nan 0.000 0.511 193 W N 0.802 122.144 121.300 0.069 0.000 2.365 193 W HA 0.459 5.119 4.660 -0.000 0.000 0.316 193 W C 0.991 177.580 176.519 0.116 0.000 1.164 193 W CA 0.954 58.368 57.345 0.114 0.000 1.204 193 W CB 0.357 29.946 29.460 0.216 0.000 1.213 193 W HN 0.303 nan 8.180 nan 0.000 0.539 194 G N 3.913 112.200 108.800 -0.855 0.000 2.566 194 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.280 194 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.280 194 G C -0.328 174.378 174.900 -0.323 0.000 1.225 194 G CA 0.161 44.742 45.100 -0.865 0.000 0.966 194 G HN 0.672 nan 8.290 nan 0.000 0.560 195 E N 2.090 122.242 120.200 -0.080 0.000 1.932 195 E HA 0.369 4.719 4.350 -0.000 0.000 0.259 195 E C 0.544 177.262 176.600 0.197 0.000 1.099 195 E CA -0.378 56.042 56.400 0.034 0.000 0.970 195 E CB 0.042 29.789 29.700 0.078 0.000 1.143 195 E HN 0.477 nan 8.360 nan 0.000 0.441 196 R N 1.283 121.865 120.500 0.136 0.000 3.516 196 R HA -0.268 4.072 4.340 -0.000 0.000 0.271 196 R C 0.767 177.227 176.300 0.267 0.000 1.098 196 R CA 0.631 56.855 56.100 0.206 0.000 0.732 196 R CB -2.116 28.317 30.300 0.221 0.000 1.152 196 R HN 0.939 nan 8.270 nan 0.000 0.455 197 G N -1.669 107.268 108.800 0.229 0.000 2.179 197 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 197 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 197 G C 0.008 174.927 174.900 0.033 0.000 0.990 197 G CA 0.077 45.267 45.100 0.150 0.000 0.646 197 G HN 0.263 nan 8.290 nan 0.000 0.517 198 F N -0.013 120.083 119.950 0.244 0.000 2.523 198 F HA 0.851 5.378 4.527 -0.000 0.000 0.329 198 F C 0.396 176.282 175.800 0.144 0.000 1.061 198 F CA -1.166 56.955 58.000 0.202 0.000 0.967 198 F CB 1.883 40.959 39.000 0.126 0.000 1.218 198 F HN 0.091 nan 8.300 nan 0.000 0.480 199 I N 1.368 122.097 120.570 0.265 0.000 2.619 199 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 199 I C -1.604 174.505 176.117 -0.013 0.000 1.100 199 I CA -0.555 60.669 61.300 -0.127 0.000 1.043 199 I CB 1.733 39.416 38.000 -0.528 0.000 1.239 199 I HN 0.625 nan 8.210 nan 0.000 0.420 200 N N 7.631 126.296 118.700 -0.057 0.000 2.438 200 N HA 0.592 5.332 4.740 -0.000 0.000 0.282 200 N C -1.240 174.329 175.510 0.099 0.000 1.037 200 N CA -0.432 52.660 53.050 0.069 0.000 0.942 200 N CB 1.793 40.179 38.487 -0.167 0.000 1.136 200 N HN 0.398 nan 8.380 nan 0.000 0.481 201 I N 0.784 121.517 120.570 0.272 0.000 2.465 201 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 201 I C 0.211 176.549 176.117 0.368 0.000 1.014 201 I CA -0.771 60.715 61.300 0.310 0.000 1.093 201 I CB 1.853 40.040 38.000 0.311 0.000 1.267 201 I HN 0.537 nan 8.210 nan 0.000 0.431 202 E N 4.389 124.777 120.200 0.314 0.000 2.529 202 E HA 0.025 4.375 4.350 -0.000 0.000 0.259 202 E C -0.640 176.113 176.600 0.256 0.000 0.966 202 E CA 0.646 57.216 56.400 0.283 0.000 0.937 202 E CB 0.834 30.668 29.700 0.223 0.000 0.923 202 E HN 0.624 nan 8.360 nan 0.000 0.468 203 T N 2.507 117.178 114.554 0.194 0.000 2.591 203 T HA 0.297 4.647 4.350 -0.000 0.000 0.274 203 T C -1.464 173.275 174.700 0.065 0.000 0.945 203 T CA -0.420 61.728 62.100 0.079 0.000 1.087 203 T CB 1.004 69.752 68.868 -0.201 0.000 1.416 203 T HN 0.691 nan 8.240 nan 0.000 0.514 204 D N -0.585 119.771 120.400 -0.073 0.000 2.654 204 D HA 0.345 4.985 4.640 -0.000 0.000 0.255 204 D C 0.864 176.808 176.300 -0.593 0.000 1.101 204 D CA -0.637 53.250 54.000 -0.189 0.000 1.116 204 D CB 0.480 41.204 40.800 -0.127 0.000 1.348 204 D HN 0.646 nan 8.370 nan 0.000 0.609 205 E N -0.267 119.356 120.200 -0.961 0.000 2.051 205 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 205 E C 1.667 177.951 176.600 -0.526 0.000 0.991 205 E CA 1.856 57.553 56.400 -1.172 0.000 0.799 205 E CB -0.019 29.160 29.700 -0.870 0.000 0.748 205 E HN 0.469 nan 8.360 nan 0.000 0.449 206 S N -0.910 114.580 115.700 -0.351 0.000 2.423 206 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 206 S C 1.742 176.295 174.600 -0.079 0.000 1.014 206 S CA 1.010 59.101 58.200 -0.182 0.000 0.965 206 S CB -0.179 62.936 63.200 -0.142 0.000 0.785 206 S HN 0.578 nan 8.310 nan 0.000 0.495 207 G N 0.909 109.617 108.800 -0.153 0.000 2.159 207 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.256 207 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.256 207 G C 0.540 175.510 174.900 0.117 0.000 0.977 207 G CA 0.431 45.494 45.100 -0.061 0.000 0.652 207 G HN 0.526 nan 8.290 nan 0.000 0.531 208 L N -0.286 120.960 121.223 0.038 0.000 2.313 208 L HA 0.274 4.614 4.340 -0.000 0.000 0.214 208 L C 2.033 178.947 176.870 0.074 0.000 1.119 208 L CA 0.462 55.333 54.840 0.051 0.000 0.809 208 L CB -0.088 41.977 42.059 0.009 0.000 0.933 208 L HN 0.495 nan 8.230 nan 0.000 0.449 209 M N 1.405 121.049 119.600 0.074 0.000 2.364 209 M HA 0.053 4.533 4.480 -0.000 0.000 0.342 209 M C -0.299 176.122 176.300 0.200 0.000 1.601 209 M CA 0.640 56.003 55.300 0.105 0.000 1.156 209 M CB 0.061 32.708 32.600 0.078 0.000 1.912 209 M HN 0.072 nan 8.290 nan 0.000 0.460 210 R N 4.570 125.168 120.500 0.162 0.000 2.477 210 R HA 0.284 4.624 4.340 -0.000 0.000 0.285 210 R C -0.783 175.608 176.300 0.152 0.000 1.415 210 R CA -0.831 55.368 56.100 0.166 0.000 1.446 210 R CB 0.809 31.165 30.300 0.093 0.000 1.110 210 R HN 0.513 nan 8.270 nan 0.000 0.590 211 K N 0.685 121.205 120.400 0.200 0.000 2.382 211 K HA 0.025 4.345 4.320 -0.000 0.000 0.275 211 K C 0.681 177.398 176.600 0.195 0.000 1.009 211 K CA 0.053 56.461 56.287 0.201 0.000 0.970 211 K CB 0.637 33.286 32.500 0.250 0.000 0.934 211 K HN 0.732 nan 8.250 nan 0.000 0.479 212 c N 1.418 120.124 118.600 0.176 0.000 4.432 212 c HA -0.153 4.417 4.570 -0.000 0.000 0.294 212 c C 1.264 175.411 174.090 0.096 0.000 1.398 212 c CA 0.651 57.074 56.329 0.156 0.000 1.988 212 c CB -2.568 40.074 42.510 0.220 0.000 1.251 212 c HN 1.128 nan 8.230 nan 0.000 0.791 213 G N -0.592 108.256 108.800 0.080 0.000 2.168 213 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.257 213 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.257 213 G C 0.015 174.932 174.900 0.028 0.000 0.997 213 G CA 0.643 45.771 45.100 0.047 0.000 0.708 213 G HN 2.205 nan 8.290 nan 0.000 0.520 214 L N -1.252 119.997 121.223 0.043 0.000 2.601 214 L HA 0.503 4.843 4.340 -0.000 0.000 0.277 214 L C 1.407 178.247 176.870 -0.051 0.000 1.219 214 L CA 0.883 55.724 54.840 0.002 0.000 0.915 214 L CB 0.260 42.334 42.059 0.024 0.000 1.160 214 L HN 1.782 nan 8.230 nan 0.000 0.494 215 G N 1.754 110.508 108.800 -0.076 0.000 2.148 215 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 215 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 215 G C 0.809 175.651 174.900 -0.097 0.000 0.981 215 G CA 0.635 45.669 45.100 -0.109 0.000 0.670 215 G HN 0.960 nan 8.290 nan 0.000 0.528 216 T N 0.594 115.114 114.554 -0.057 0.000 2.699 216 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 216 T C 0.869 175.526 174.700 -0.072 0.000 1.036 216 T CA 1.738 63.810 62.100 -0.047 0.000 1.147 216 T CB -0.096 68.765 68.868 -0.012 0.000 0.862 216 T HN 0.605 nan 8.240 nan 0.000 0.446 217 D N 1.097 121.462 120.400 -0.057 0.000 2.256 217 D HA 0.580 5.220 4.640 -0.000 0.000 0.240 217 D C -0.757 175.434 176.300 -0.183 0.000 1.062 217 D CA -0.176 53.767 54.000 -0.095 0.000 0.832 217 D CB 1.822 42.714 40.800 0.154 0.000 1.135 217 D HN 0.253 nan 8.370 nan 0.000 0.484 218 A N 2.691 125.197 122.820 -0.522 0.000 2.497 218 A HA 0.598 4.918 4.320 -0.000 0.000 0.280 218 A C -1.526 175.720 177.584 -0.563 0.000 1.065 218 A CA -0.681 51.145 52.037 -0.352 0.000 0.781 218 A CB 0.571 19.424 19.000 -0.244 0.000 1.289 218 A HN 0.420 nan 8.150 nan 0.000 0.415 219 F N 1.570 121.614 119.950 0.155 0.000 2.569 219 F HA 0.692 5.219 4.527 -0.000 0.000 0.312 219 F C -0.208 175.702 175.800 0.184 0.000 1.109 219 F CA -0.663 57.487 58.000 0.249 0.000 0.919 219 F CB 2.366 41.629 39.000 0.439 0.000 1.211 219 F HN 0.549 nan 8.300 nan 0.000 0.446 220 I N 5.631 126.337 120.570 0.228 0.000 2.466 220 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 220 I C -2.652 173.355 176.117 -0.182 0.000 1.026 220 I CA -2.615 58.696 61.300 0.019 0.000 1.078 220 I CB 2.514 40.510 38.000 -0.007 0.000 1.249 220 I HN 0.234 nan 8.210 nan 0.000 0.429 221 P HA 0.292 nan 4.420 nan 0.000 0.278 221 P C -1.433 175.725 177.300 -0.237 0.000 1.238 221 P CA -0.260 62.548 63.100 -0.487 0.000 0.794 221 P CB 1.326 32.694 31.700 -0.554 0.000 0.955 222 L N 4.135 125.253 121.223 -0.175 0.000 2.341 222 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 222 L C 1.499 178.307 176.870 -0.104 0.000 1.005 222 L CA -0.653 54.106 54.840 -0.133 0.000 0.818 222 L CB 1.916 43.915 42.059 -0.100 0.000 1.259 222 L HN 0.383 nan 8.230 nan 0.000 0.418 223 I N -1.928 118.562 120.570 -0.133 0.000 4.082 223 I HA 0.407 4.577 4.170 -0.000 0.000 0.337 223 I C 0.272 176.319 176.117 -0.116 0.000 1.352 223 I CA 0.038 61.243 61.300 -0.160 0.000 1.097 223 I CB 0.525 38.287 38.000 -0.397 0.000 1.048 223 I HN 0.560 nan 8.210 nan 0.000 0.393 224 E N 0.000 120.163 120.200 -0.062 0.000 2.725 224 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 224 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 224 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440