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 3bpf_1_A DATA FIRST_RESID 1 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 FGMKEIVNXX XXXGEKHYYY 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.887 176.000 -0.188 0.000 1.003 1 Q CA 0.000 55.684 55.803 -0.199 0.000 1.022 1 Q CB 0.000 28.610 28.738 -0.213 0.000 1.108 2 M N 2.827 122.367 119.600 -0.100 0.000 4.045 2 M HA -0.158 4.323 4.480 0.001 0.000 0.157 2 M C -0.365 175.913 176.300 -0.037 0.000 1.532 2 M CA 0.597 55.856 55.300 -0.067 0.000 1.097 2 M CB -1.124 31.433 32.600 -0.072 0.000 1.346 2 M HN 0.425 nan 8.290 nan 0.000 0.192 3 N N 3.568 122.259 118.700 -0.015 0.000 2.525 3 N HA 0.096 4.836 4.740 0.001 0.000 0.271 3 N C 0.325 175.866 175.510 0.051 0.000 1.194 3 N CA -0.187 52.877 53.050 0.024 0.000 0.964 3 N CB 0.843 39.341 38.487 0.018 0.000 1.126 3 N HN 0.732 nan 8.380 nan 0.000 0.452 4 Y N 1.771 122.056 120.300 -0.024 0.000 2.224 4 Y HA -0.099 4.452 4.550 0.000 0.000 0.289 4 Y C 1.740 177.635 175.900 -0.009 0.000 1.146 4 Y CA 1.670 59.762 58.100 -0.013 0.000 1.182 4 Y CB 0.104 38.555 38.460 -0.015 0.000 0.983 4 Y HN 0.582 nan 8.280 nan 0.000 0.524 5 E N 0.486 120.634 120.200 -0.087 0.000 2.150 5 E HA -0.177 4.174 4.350 0.001 0.000 0.193 5 E C 1.899 178.383 176.600 -0.194 0.000 0.985 5 E CA 1.439 57.736 56.400 -0.173 0.000 0.814 5 E CB -0.141 29.547 29.700 -0.020 0.000 0.752 5 E HN 0.721 nan 8.360 nan 0.000 0.466 6 E N 0.194 120.313 120.200 -0.137 0.000 2.170 6 E HA -0.049 4.301 4.350 0.001 0.000 0.191 6 E C 2.191 178.701 176.600 -0.150 0.000 0.981 6 E CA 0.432 56.758 56.400 -0.123 0.000 0.830 6 E CB 0.274 29.926 29.700 -0.080 0.000 0.775 6 E HN 0.001 nan 8.360 nan 0.000 0.470 7 V N 1.410 121.230 119.914 -0.157 0.000 2.307 7 V HA -0.225 3.896 4.120 0.001 0.000 0.245 7 V C 2.294 178.295 176.094 -0.155 0.000 1.045 7 V CA 1.271 63.501 62.300 -0.117 0.000 1.024 7 V CB -0.287 31.513 31.823 -0.039 0.000 0.651 7 V HN 0.237 nan 8.190 nan 0.000 0.449 8 I N 0.212 120.559 120.570 -0.371 0.000 2.264 8 I HA -0.243 3.928 4.170 0.001 0.000 0.248 8 I C 2.285 178.253 176.117 -0.249 0.000 1.111 8 I CA 1.783 62.843 61.300 -0.401 0.000 1.382 8 I CB -0.446 37.037 38.000 -0.861 0.000 1.060 8 I HN 0.230 nan 8.210 nan 0.000 0.418 9 K N -0.064 120.194 120.400 -0.236 0.000 2.217 9 K HA -0.098 4.223 4.320 0.001 0.000 0.202 9 K C 2.022 178.511 176.600 -0.185 0.000 1.051 9 K CA 0.920 57.089 56.287 -0.197 0.000 0.952 9 K CB -0.067 32.337 32.500 -0.160 0.000 0.736 9 K HN 0.327 nan 8.250 nan 0.000 0.453 10 K N -0.283 119.994 120.400 -0.205 0.000 2.148 10 K HA -0.117 4.204 4.320 0.001 0.000 0.204 10 K C 1.475 177.895 176.600 -0.299 0.000 1.050 10 K CA 1.259 57.379 56.287 -0.278 0.000 0.942 10 K CB 0.016 32.284 32.500 -0.386 0.000 0.724 10 K HN 0.139 nan 8.250 nan 0.000 0.446 11 Y N 0.090 120.320 120.300 -0.117 0.000 2.509 11 Y HA 0.091 4.641 4.550 0.001 0.000 0.270 11 Y C 2.294 178.106 175.900 -0.147 0.000 1.103 11 Y CA 0.298 58.359 58.100 -0.066 0.000 1.278 11 Y CB 0.227 38.687 38.460 -0.000 0.000 1.087 11 Y HN -0.035 nan 8.280 nan 0.000 0.542 12 R N -0.730 119.620 120.500 -0.250 0.000 2.056 12 R HA 0.251 4.591 4.340 0.001 0.000 0.215 12 R C 2.026 178.115 176.300 -0.352 0.000 1.205 12 R CA 1.386 57.057 56.100 -0.716 0.000 1.020 12 R CB -0.392 29.318 30.300 -0.982 0.000 0.911 12 R HN 0.293 nan 8.270 nan 0.000 0.451 13 G N 0.604 109.256 108.800 -0.246 0.000 5.431 13 G HA2 -0.312 3.649 3.960 0.001 0.000 0.322 13 G HA3 -0.312 3.649 3.960 0.001 0.000 0.322 13 G C 0.106 174.927 174.900 -0.132 0.000 1.370 13 G CA 0.935 45.946 45.100 -0.148 0.000 0.963 13 G HN 0.504 nan 8.290 nan 0.000 0.797 14 E N -1.411 118.723 120.200 -0.110 0.000 2.391 14 E HA 0.680 5.030 4.350 0.001 0.000 0.256 14 E C 0.620 177.229 176.600 0.016 0.000 0.975 14 E CA -0.443 55.928 56.400 -0.048 0.000 0.881 14 E CB 1.174 30.872 29.700 -0.002 0.000 1.728 14 E HN 0.317 nan 8.360 nan 0.000 0.446 15 E N -0.048 120.225 120.200 0.121 0.000 3.760 15 E HA 0.131 4.482 4.350 0.001 0.000 0.260 15 E C -0.249 176.434 176.600 0.139 0.000 1.261 15 E CA -0.131 56.388 56.400 0.198 0.000 1.765 15 E CB 0.220 30.163 29.700 0.405 0.000 1.932 15 E HN 0.280 nan 8.360 nan 0.000 0.787 16 N N 0.898 119.681 118.700 0.139 0.000 2.508 16 N HA 0.219 4.959 4.740 0.001 0.000 0.285 16 N C -0.623 175.035 175.510 0.246 0.000 1.144 16 N CA -0.198 52.967 53.050 0.193 0.000 0.978 16 N CB 0.835 39.385 38.487 0.106 0.000 1.180 16 N HN -0.032 nan 8.380 nan 0.000 0.484 17 F N 0.488 120.562 119.950 0.207 0.000 2.399 17 F HA 0.417 4.945 4.527 0.002 0.000 0.328 17 F C 0.102 175.976 175.800 0.123 0.000 1.084 17 F CA -1.073 57.004 58.000 0.128 0.000 1.053 17 F CB 0.586 39.639 39.000 0.087 0.000 1.209 17 F HN 0.257 nan 8.300 nan 0.000 0.502 18 D N 1.203 121.655 120.400 0.088 0.000 2.277 18 D HA 0.160 4.800 4.640 0.001 0.000 0.249 18 D C -0.052 176.311 176.300 0.106 0.000 1.134 18 D CA -0.071 53.968 54.000 0.064 0.000 0.863 18 D CB 0.517 41.399 40.800 0.138 0.000 1.143 18 D HN 0.648 nan 8.370 nan 0.000 0.458 19 H N 2.211 121.221 119.070 -0.099 0.000 2.526 19 H HA 0.338 4.895 4.556 0.001 0.000 0.274 19 H C 1.303 176.746 175.328 0.192 0.000 0.999 19 H CA 0.581 56.605 56.048 -0.040 0.000 1.157 19 H CB 0.670 30.275 29.762 -0.261 0.000 1.407 19 H HN 0.445 nan 8.280 nan 0.000 0.568 20 A N 0.287 123.337 122.820 0.384 0.000 1.861 20 A HA 0.576 4.896 4.320 0.001 0.000 0.212 20 A C 1.062 178.840 177.584 0.324 0.000 1.199 20 A CA 0.852 53.109 52.037 0.367 0.000 0.613 20 A CB 0.097 19.217 19.000 0.200 0.000 0.846 20 A HN 0.325 nan 8.150 nan 0.000 0.446 21 A N -1.820 121.145 122.820 0.242 0.000 2.465 21 A HA 0.592 4.912 4.320 0.001 0.000 0.292 21 A C -1.586 175.772 177.584 -0.377 0.000 1.041 21 A CA -0.215 51.749 52.037 -0.123 0.000 0.718 21 A CB 0.637 19.555 19.000 -0.137 0.000 1.266 21 A HN 0.707 nan 8.150 nan 0.000 0.403 22 Y N 1.620 121.132 120.300 -1.313 0.000 2.441 22 Y HA 0.580 5.130 4.550 0.000 0.000 0.334 22 Y C -1.504 173.880 175.900 -0.860 0.000 1.061 22 Y CA -0.576 56.925 58.100 -0.998 0.000 1.032 22 Y CB 1.984 39.843 38.460 -1.001 0.000 1.266 22 Y HN 0.652 nan 8.280 nan 0.000 0.441 23 D N 4.618 124.445 120.400 -0.955 0.000 2.469 23 D HA 0.119 4.759 4.640 0.001 0.000 0.251 23 D C -0.183 175.811 176.300 -0.509 0.000 1.173 23 D CA -0.322 53.345 54.000 -0.554 0.000 0.882 23 D CB 0.679 41.234 40.800 -0.408 0.000 1.129 23 D HN 0.790 nan 8.370 nan 0.000 0.549 24 W N 2.808 124.004 121.300 -0.173 0.000 2.388 24 W HA -0.053 4.608 4.660 0.002 0.000 0.294 24 W C 2.304 178.761 176.519 -0.105 0.000 1.212 24 W CA 0.081 57.404 57.345 -0.038 0.000 1.271 24 W CB 0.256 29.762 29.460 0.077 0.000 1.126 24 W HN 0.339 nan 8.180 nan 0.000 0.535 25 R N 0.216 120.751 120.500 0.060 0.000 2.113 25 R HA -0.222 4.119 4.340 0.001 0.000 0.244 25 R C 1.920 178.152 176.300 -0.114 0.000 1.142 25 R CA 1.792 57.858 56.100 -0.057 0.000 0.953 25 R CB -1.104 29.045 30.300 -0.251 0.000 0.860 25 R HN 0.294 nan 8.270 nan 0.000 0.438 26 L N -0.228 120.824 121.223 -0.284 0.000 2.291 26 L HA -0.092 4.248 4.340 0.001 0.000 0.214 26 L C 0.911 177.435 176.870 -0.578 0.000 1.120 26 L CA 0.725 55.281 54.840 -0.475 0.000 0.799 26 L CB -0.124 41.521 42.059 -0.689 0.000 0.925 26 L HN 0.282 nan 8.230 nan 0.000 0.446 27 H N -1.089 117.954 119.070 -0.044 0.000 2.505 27 H HA 0.220 4.777 4.556 0.000 0.000 0.260 27 H C 0.601 176.042 175.328 0.188 0.000 1.232 27 H CA -0.095 55.980 56.048 0.045 0.000 0.991 27 H CB 0.746 30.497 29.762 -0.018 0.000 1.729 27 H HN 0.071 nan 8.280 nan 0.000 0.561 28 S N 0.414 116.219 115.700 0.174 0.000 3.706 28 S HA -0.161 4.309 4.470 0.001 0.000 0.363 28 S C 1.275 175.968 174.600 0.155 0.000 0.999 28 S CA 0.756 59.043 58.200 0.145 0.000 1.143 28 S CB -1.324 61.954 63.200 0.130 0.000 0.902 28 S HN 0.898 nan 8.310 nan 0.000 0.476 29 G N -0.662 108.248 108.800 0.183 0.000 3.443 29 G HA2 0.475 4.435 3.960 0.001 0.000 0.252 29 G HA3 0.475 4.435 3.960 0.001 0.000 0.252 29 G C -0.263 174.639 174.900 0.002 0.000 1.015 29 G CA 0.585 45.707 45.100 0.035 0.000 0.891 29 G HN 0.737 nan 8.290 nan 0.000 0.510 30 V N 1.956 121.925 119.914 0.091 0.000 2.577 30 V HA 0.554 4.674 4.120 0.001 0.000 0.303 30 V C 0.185 176.351 176.094 0.120 0.000 1.042 30 V CA -0.679 61.691 62.300 0.117 0.000 0.872 30 V CB 1.505 33.441 31.823 0.188 0.000 0.998 30 V HN 0.308 nan 8.190 nan 0.000 0.423 31 T N 3.149 117.761 114.554 0.096 0.000 2.927 31 T HA 0.654 5.004 4.350 0.001 0.000 0.281 31 T C -2.632 172.126 174.700 0.096 0.000 0.998 31 T CA -2.168 59.975 62.100 0.073 0.000 1.019 31 T CB 1.574 70.456 68.868 0.024 0.000 1.061 31 T HN 0.409 nan 8.240 nan 0.000 0.518 32 P HA 0.164 nan 4.420 nan 0.000 0.269 32 P C 0.269 177.564 177.300 -0.007 0.000 1.211 32 P CA -0.597 62.537 63.100 0.057 0.000 0.781 32 P CB 0.159 31.879 31.700 0.034 0.000 0.877 33 V N 0.060 119.910 119.914 -0.107 0.000 3.185 33 V HA 0.303 4.423 4.120 0.001 0.000 0.305 33 V C 0.018 176.051 176.094 -0.101 0.000 1.090 33 V CA 0.162 62.356 62.300 -0.175 0.000 1.107 33 V CB 0.260 31.876 31.823 -0.344 0.000 1.061 33 V HN 0.416 nan 8.190 nan 0.000 0.480 34 K N 1.258 121.585 120.400 -0.122 0.000 2.261 34 K HA 0.555 4.875 4.320 0.001 0.000 0.242 34 K C -1.421 175.005 176.600 -0.289 0.000 1.083 34 K CA -0.799 55.419 56.287 -0.116 0.000 0.880 34 K CB 1.338 33.873 32.500 0.059 0.000 1.353 34 K HN 0.821 nan 8.250 nan 0.000 0.486 35 D N 1.625 121.841 120.400 -0.306 0.000 2.542 35 D HA 0.016 4.657 4.640 0.001 0.000 0.252 35 D C 0.121 176.181 176.300 -0.400 0.000 1.222 35 D CA -0.302 53.522 54.000 -0.293 0.000 0.895 35 D CB 1.374 42.129 40.800 -0.076 0.000 1.207 35 D HN 0.565 nan 8.370 nan 0.000 0.558 36 Q N 3.273 122.683 119.800 -0.651 0.000 2.515 36 Q HA -0.048 4.292 4.340 0.001 0.000 0.212 36 Q C 0.160 176.256 176.000 0.160 0.000 0.970 36 Q CA 0.272 55.877 55.803 -0.329 0.000 0.941 36 Q CB 0.014 28.549 28.738 -0.339 0.000 0.998 36 Q HN 0.352 nan 8.270 nan 0.000 0.518 37 K N 0.351 120.778 120.400 0.045 0.000 2.009 37 K HA -0.289 4.031 4.320 0.001 0.000 0.262 37 K C -0.027 176.574 176.600 0.002 0.000 1.647 37 K CA 1.427 57.737 56.287 0.039 0.000 0.655 37 K CB -1.650 30.912 32.500 0.104 0.000 0.797 37 K HN 0.507 nan 8.250 nan 0.000 0.855 38 N N 0.947 119.648 118.700 0.001 0.000 2.444 38 N HA 0.334 5.074 4.740 0.001 0.000 0.271 38 N C -0.883 174.655 175.510 0.048 0.000 1.069 38 N CA 0.304 53.351 53.050 -0.005 0.000 0.965 38 N CB 0.781 39.254 38.487 -0.023 0.000 1.092 38 N HN 0.750 nan 8.380 nan 0.000 0.476 39 c N 3.445 122.091 118.600 0.077 0.000 3.123 39 c HA 0.297 4.868 4.570 0.001 0.000 0.345 39 c C 0.402 174.600 174.090 0.180 0.000 1.032 39 c CA -0.530 55.880 56.329 0.134 0.000 1.425 39 c CB -1.224 41.393 42.510 0.179 0.000 1.749 39 c HN 0.948 nan 8.230 nan 0.000 0.401 40 G N 4.816 113.724 108.800 0.180 0.000 2.924 40 G HA2 0.415 4.376 3.960 0.001 0.000 0.273 40 G HA3 0.415 4.376 3.960 0.001 0.000 0.273 40 G C 0.756 175.848 174.900 0.320 0.000 0.734 40 G CA 0.597 45.831 45.100 0.222 0.000 2.065 40 G HN 1.945 nan 8.290 nan 0.000 0.580 41 S N -0.664 115.168 115.700 0.220 0.000 2.740 41 S HA 0.059 4.530 4.470 0.001 0.000 0.244 41 S C 1.651 176.139 174.600 -0.187 0.000 1.101 41 S CA -0.011 58.157 58.200 -0.054 0.000 1.123 41 S CB -0.745 62.443 63.200 -0.020 0.000 1.012 41 S HN 0.680 nan 8.310 nan 0.000 0.491 42 C N 0.526 119.830 119.300 0.006 0.000 2.436 42 C HA -0.010 4.450 4.460 0.001 0.000 0.277 42 C C 2.802 177.686 174.990 -0.176 0.000 1.241 42 C CA 0.777 59.753 59.018 -0.069 0.000 1.721 42 C CB -2.083 25.543 27.740 -0.189 0.000 2.043 42 C HN 0.900 nan 8.230 nan 0.000 0.472 43 W N 3.048 124.299 121.300 -0.081 0.000 2.276 43 W HA -0.234 4.426 4.660 0.001 0.000 0.307 43 W C 2.100 178.510 176.519 -0.181 0.000 1.240 43 W CA 1.998 59.260 57.345 -0.139 0.000 1.249 43 W CB -1.570 27.820 29.460 -0.116 0.000 1.140 43 W HN 0.525 nan 8.180 nan 0.000 0.519 44 A N 0.404 122.456 122.820 -1.281 0.000 1.897 44 A HA -0.006 4.315 4.320 0.001 0.000 0.215 44 A C 1.900 179.051 177.584 -0.721 0.000 1.181 44 A CA 1.346 52.620 52.037 -1.271 0.000 0.620 44 A CB -1.296 16.724 19.000 -1.634 0.000 0.821 44 A HN 0.232 nan 8.150 nan 0.000 0.443 45 F N -0.255 119.369 119.950 -0.543 0.000 2.187 45 F HA -0.070 4.458 4.527 0.001 0.000 0.295 45 F C 2.969 178.597 175.800 -0.287 0.000 1.091 45 F CA 1.473 59.243 58.000 -0.383 0.000 1.308 45 F CB -0.318 38.472 39.000 -0.349 0.000 1.030 45 F HN 0.250 nan 8.300 nan 0.000 0.487 46 S N -0.172 115.469 115.700 -0.099 0.000 2.370 46 S HA -0.210 4.261 4.470 0.001 0.000 0.226 46 S C 2.371 176.909 174.600 -0.103 0.000 1.033 46 S CA 1.820 59.961 58.200 -0.099 0.000 1.011 46 S CB -0.673 62.455 63.200 -0.120 0.000 0.852 46 S HN 0.473 nan 8.310 nan 0.000 0.457 47 S N 1.857 117.420 115.700 -0.228 0.000 2.335 47 S HA 0.014 4.484 4.470 0.001 0.000 0.216 47 S C 1.906 176.405 174.600 -0.168 0.000 1.032 47 S CA 1.334 59.302 58.200 -0.386 0.000 1.000 47 S CB -1.038 61.756 63.200 -0.675 0.000 0.928 47 S HN 0.579 nan 8.310 nan 0.000 0.434 48 I N 2.509 122.953 120.570 -0.210 0.000 2.567 48 I HA -0.077 4.093 4.170 0.001 0.000 0.257 48 I C 2.739 178.820 176.117 -0.059 0.000 1.184 48 I CA 0.995 62.212 61.300 -0.138 0.000 1.451 48 I CB -1.364 36.480 38.000 -0.260 0.000 1.089 48 I HN 0.529 nan 8.210 nan 0.000 0.441 49 G N 0.628 109.401 108.800 -0.045 0.000 2.480 49 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 49 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 49 G C 1.732 176.657 174.900 0.042 0.000 1.200 49 G CA 0.936 46.038 45.100 0.004 0.000 0.782 49 G HN 0.345 nan 8.290 nan 0.000 0.554 50 S N -0.369 115.382 115.700 0.085 0.000 2.387 50 S HA -0.178 4.292 4.470 0.001 0.000 0.230 50 S C 2.410 177.071 174.600 0.102 0.000 1.035 50 S CA 1.411 59.678 58.200 0.113 0.000 1.014 50 S CB -0.414 62.923 63.200 0.228 0.000 0.836 50 S HN 0.335 nan 8.310 nan 0.000 0.466 51 V N 1.405 121.415 119.914 0.159 0.000 2.379 51 V HA -0.120 4.001 4.120 0.001 0.000 0.245 51 V C 1.927 178.140 176.094 0.199 0.000 1.044 51 V CA 1.808 64.219 62.300 0.185 0.000 1.036 51 V CB -0.536 31.439 31.823 0.252 0.000 0.664 51 V HN 0.447 nan 8.190 nan 0.000 0.453 52 E N 0.428 120.686 120.200 0.098 0.000 2.097 52 E HA -0.193 4.157 4.350 0.001 0.000 0.196 52 E C 2.379 179.014 176.600 0.059 0.000 1.000 52 E CA 1.797 58.227 56.400 0.051 0.000 0.804 52 E CB -0.239 29.448 29.700 -0.022 0.000 0.740 52 E HN 0.674 nan 8.360 nan 0.000 0.454 53 S N 0.647 116.354 115.700 0.012 0.000 2.356 53 S HA -0.169 4.302 4.470 0.001 0.000 0.223 53 S C 1.883 176.413 174.600 -0.116 0.000 1.032 53 S CA 0.859 59.016 58.200 -0.072 0.000 1.005 53 S CB -0.142 62.979 63.200 -0.132 0.000 0.867 53 S HN 0.234 nan 8.310 nan 0.000 0.449 54 Q N 0.061 119.805 119.800 -0.095 0.000 2.124 54 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 54 Q C 1.821 177.730 176.000 -0.153 0.000 0.977 54 Q CA 1.427 57.130 55.803 -0.166 0.000 0.850 54 Q CB -0.519 28.112 28.738 -0.178 0.000 0.901 54 Q HN 0.665 nan 8.270 nan 0.000 0.429 55 Y N 0.443 120.716 120.300 -0.045 0.000 2.352 55 Y HA -0.163 4.388 4.550 0.001 0.000 0.292 55 Y C 2.352 178.238 175.900 -0.023 0.000 1.136 55 Y CA 0.969 59.062 58.100 -0.011 0.000 1.227 55 Y CB -0.213 38.248 38.460 0.000 0.000 0.991 55 Y HN 0.141 nan 8.280 nan 0.000 0.545 56 A N 0.089 122.961 122.820 0.087 0.000 1.854 56 A HA -0.103 4.217 4.320 0.001 0.000 0.214 56 A C 2.180 179.761 177.584 -0.004 0.000 1.192 56 A CA 1.443 53.501 52.037 0.035 0.000 0.611 56 A CB -0.891 18.113 19.000 0.008 0.000 0.832 56 A HN 0.390 nan 8.150 nan 0.000 0.442 57 I N -0.756 119.759 120.570 -0.092 0.000 2.113 57 I HA -0.232 3.938 4.170 0.001 0.000 0.238 57 I C 2.485 178.566 176.117 -0.060 0.000 1.070 57 I CA 1.425 62.646 61.300 -0.132 0.000 1.332 57 I CB -0.243 37.535 38.000 -0.370 0.000 1.044 57 I HN 0.259 nan 8.210 nan 0.000 0.402 58 R N 1.076 121.524 120.500 -0.086 0.000 2.300 58 R HA 0.038 4.379 4.340 0.001 0.000 0.199 58 R C 0.635 176.925 176.300 -0.016 0.000 0.920 58 R CA 0.374 56.442 56.100 -0.054 0.000 1.046 58 R CB 0.093 30.334 30.300 -0.099 0.000 0.984 58 R HN 0.444 nan 8.270 nan 0.000 0.493 59 K N -0.866 119.539 120.400 0.009 0.000 2.932 59 K HA 0.219 4.539 4.320 0.001 0.000 0.194 59 K C -0.006 176.641 176.600 0.080 0.000 1.132 59 K CA -0.403 55.915 56.287 0.052 0.000 1.071 59 K CB 0.321 32.861 32.500 0.067 0.000 0.727 59 K HN -0.255 nan 8.250 nan 0.000 0.441 60 N N 1.575 120.315 118.700 0.066 0.000 3.644 60 N HA -0.261 4.479 4.740 0.001 0.000 0.220 60 N C -0.337 175.220 175.510 0.078 0.000 0.167 60 N CA 2.297 55.388 53.050 0.069 0.000 3.334 60 N CB -0.952 37.574 38.487 0.065 0.000 1.186 60 N HN 0.504 nan 8.380 nan 0.000 0.301 61 K N 2.663 123.122 120.400 0.099 0.000 2.378 61 K HA -0.112 4.209 4.320 0.001 0.000 0.250 61 K C -0.153 176.485 176.600 0.063 0.000 1.125 61 K CA 0.492 56.838 56.287 0.098 0.000 1.192 61 K CB -0.640 31.961 32.500 0.168 0.000 0.751 61 K HN 0.408 nan 8.250 nan 0.000 0.502 62 L N 7.173 128.410 121.223 0.023 0.000 2.369 62 L HA 0.316 4.656 4.340 0.001 0.000 0.279 62 L C -0.208 176.613 176.870 -0.082 0.000 1.108 62 L CA -0.351 54.481 54.840 -0.013 0.000 0.852 62 L CB -0.032 42.025 42.059 -0.003 0.000 1.169 62 L HN 0.649 nan 8.230 nan 0.000 0.452 63 I N 1.586 122.062 120.570 -0.157 0.000 2.607 63 I HA 0.473 4.643 4.170 0.001 0.000 0.290 63 I C -0.458 175.490 176.117 -0.281 0.000 1.129 63 I CA -0.567 60.538 61.300 -0.325 0.000 1.042 63 I CB 2.176 39.736 38.000 -0.732 0.000 1.242 63 I HN 0.365 nan 8.210 nan 0.000 0.421 64 T N 4.536 118.947 114.554 -0.238 0.000 2.797 64 T HA 0.798 5.148 4.350 0.001 0.000 0.279 64 T C -0.357 174.212 174.700 -0.220 0.000 0.991 64 T CA -0.704 61.284 62.100 -0.186 0.000 0.979 64 T CB 1.752 70.556 68.868 -0.107 0.000 0.943 64 T HN 0.523 nan 8.240 nan 0.000 0.444 65 L N 1.494 122.586 121.223 -0.218 0.000 2.303 65 L HA 0.649 4.990 4.340 0.001 0.000 0.266 65 L C 0.553 177.296 176.870 -0.212 0.000 1.011 65 L CA -1.265 53.445 54.840 -0.217 0.000 0.818 65 L CB 2.057 43.979 42.059 -0.227 0.000 1.326 65 L HN 0.699 nan 8.230 nan 0.000 0.435 66 S N 0.766 116.341 115.700 -0.210 0.000 2.405 66 S HA 0.071 4.541 4.470 0.001 0.000 0.291 66 S C 1.010 175.389 174.600 -0.368 0.000 1.137 66 S CA -0.692 57.359 58.200 -0.248 0.000 1.061 66 S CB 0.264 63.305 63.200 -0.265 0.000 1.001 66 S HN 0.667 nan 8.310 nan 0.000 0.507 67 E N 3.917 123.830 120.200 -0.477 0.000 2.418 67 E HA -0.170 4.180 4.350 0.001 0.000 0.197 67 E C 1.434 177.790 176.600 -0.407 0.000 1.026 67 E CA 0.426 56.443 56.400 -0.640 0.000 0.862 67 E CB -0.157 28.802 29.700 -1.233 0.000 0.799 67 E HN 0.692 nan 8.360 nan 0.000 0.518 68 Q N 1.917 121.616 119.800 -0.168 0.000 1.990 68 Q HA -0.193 4.148 4.340 0.001 0.000 0.200 68 Q C 2.086 177.971 176.000 -0.191 0.000 0.980 68 Q CA 2.226 58.034 55.803 0.010 0.000 0.832 68 Q CB -0.342 28.530 28.738 0.223 0.000 0.897 68 Q HN 0.438 nan 8.270 nan 0.000 0.427 69 E N -0.841 118.974 120.200 -0.640 0.000 2.108 69 E HA -0.260 4.091 4.350 0.001 0.000 0.203 69 E C 1.770 178.144 176.600 -0.378 0.000 1.022 69 E CA 1.587 57.470 56.400 -0.863 0.000 0.823 69 E CB -0.317 28.692 29.700 -1.152 0.000 0.744 69 E HN 0.337 nan 8.360 nan 0.000 0.456 70 L N 0.191 121.214 121.223 -0.333 0.000 2.083 70 L HA -0.137 4.204 4.340 0.001 0.000 0.209 70 L C 2.345 179.187 176.870 -0.046 0.000 1.083 70 L CA 1.240 55.956 54.840 -0.206 0.000 0.752 70 L CB -0.525 41.359 42.059 -0.291 0.000 0.899 70 L HN 0.124 nan 8.230 nan 0.000 0.433 71 V N -0.617 119.241 119.914 -0.094 0.000 2.427 71 V HA -0.237 3.884 4.120 0.001 0.000 0.248 71 V C 2.121 178.290 176.094 0.125 0.000 1.051 71 V CA 1.725 64.081 62.300 0.093 0.000 1.048 71 V CB -0.700 31.162 31.823 0.066 0.000 0.666 71 V HN 0.380 nan 8.190 nan 0.000 0.456 72 D N -0.654 119.777 120.400 0.051 0.000 2.183 72 D HA -0.073 4.567 4.640 0.001 0.000 0.203 72 D C 1.827 178.153 176.300 0.044 0.000 0.969 72 D CA 1.498 55.554 54.000 0.092 0.000 0.842 72 D CB -0.001 40.883 40.800 0.140 0.000 0.957 72 D HN 0.521 nan 8.370 nan 0.000 0.484 73 c N -0.678 117.841 118.600 -0.134 0.000 3.364 73 c HA 0.220 4.790 4.570 0.001 0.000 0.340 73 c C 1.227 174.830 174.090 -0.812 0.000 1.336 73 c CA -0.707 55.337 56.329 -0.476 0.000 1.778 73 c CB -0.155 42.148 42.510 -0.345 0.000 2.398 73 c HN 0.099 nan 8.230 nan 0.000 0.667 74 S N 1.370 116.862 115.700 -0.347 0.000 2.686 74 S HA 0.234 4.705 4.470 0.001 0.000 0.324 74 S C 0.382 174.855 174.600 -0.212 0.000 1.172 74 S CA -0.214 57.824 58.200 -0.270 0.000 1.127 74 S CB -0.507 62.680 63.200 -0.021 0.000 1.338 74 S HN 0.399 nan 8.310 nan 0.000 0.547 75 F N 3.274 123.143 119.950 -0.136 0.000 2.811 75 F HA 0.260 4.787 4.527 0.001 0.000 0.301 75 F C 1.777 177.410 175.800 -0.279 0.000 1.151 75 F CA -0.025 57.858 58.000 -0.194 0.000 1.412 75 F CB -0.270 38.652 39.000 -0.129 0.000 1.113 75 F HN 0.538 nan 8.300 nan 0.000 0.579 76 K N -0.101 120.218 120.400 -0.134 0.000 2.444 76 K HA 0.065 4.385 4.320 0.001 0.000 0.193 76 K C 0.243 176.604 176.600 -0.398 0.000 1.024 76 K CA 0.182 56.337 56.287 -0.221 0.000 1.077 76 K CB 0.060 32.462 32.500 -0.162 0.000 0.833 76 K HN 0.146 nan 8.250 nan 0.000 0.517 77 N N -0.438 117.951 118.700 -0.518 0.000 2.966 77 N HA 0.238 4.979 4.740 0.001 0.000 0.314 77 N C -0.688 174.399 175.510 -0.706 0.000 1.397 77 N CA -0.534 52.090 53.050 -0.709 0.000 0.776 77 N CB 0.692 38.474 38.487 -1.175 0.000 1.576 77 N HN -0.076 nan 8.380 nan 0.000 0.592 78 Y N 0.179 120.305 120.300 -0.290 0.000 2.634 78 Y HA 0.316 4.867 4.550 0.001 0.000 0.292 78 Y C 1.443 177.389 175.900 0.077 0.000 0.996 78 Y CA -0.235 57.823 58.100 -0.069 0.000 1.165 78 Y CB 0.283 38.696 38.460 -0.078 0.000 1.194 78 Y HN 0.812 nan 8.280 nan 0.000 0.585 79 G N 0.438 109.409 108.800 0.285 0.000 2.684 79 G HA2 -0.419 3.542 3.960 0.001 0.000 0.342 79 G HA3 -0.419 3.542 3.960 0.001 0.000 0.342 79 G C 1.377 176.561 174.900 0.472 0.000 1.316 79 G CA 0.821 46.178 45.100 0.428 0.000 0.994 79 G HN 0.455 nan 8.290 nan 0.000 0.541 80 c N 1.475 120.259 118.600 0.306 0.000 2.449 80 c HA 0.084 4.654 4.570 0.001 0.000 0.283 80 c C 2.272 176.501 174.090 0.232 0.000 1.453 80 c CA 0.964 57.451 56.329 0.262 0.000 1.779 80 c CB -1.531 41.078 42.510 0.165 0.000 1.779 80 c HN 0.576 nan 8.230 nan 0.000 0.546 81 N N 0.383 119.214 118.700 0.218 0.000 2.383 81 N HA 0.238 4.979 4.740 0.001 0.000 0.192 81 N C 0.813 176.394 175.510 0.118 0.000 1.141 81 N CA 0.831 53.964 53.050 0.138 0.000 0.851 81 N CB 0.500 39.042 38.487 0.092 0.000 0.976 81 N HN 0.669 nan 8.380 nan 0.000 0.465 82 G N -0.672 108.262 108.800 0.224 0.000 2.298 82 G HA2 0.308 4.268 3.960 0.001 0.000 0.309 82 G HA3 0.308 4.268 3.960 0.001 0.000 0.309 82 G C -0.784 173.961 174.900 -0.259 0.000 1.279 82 G CA -0.545 44.640 45.100 0.142 0.000 1.042 82 G HN 0.456 nan 8.290 nan 0.000 0.480 83 G N -1.814 106.680 108.800 -0.510 0.000 2.320 83 G HA2 0.607 4.567 3.960 0.001 0.000 0.297 83 G HA3 0.607 4.567 3.960 0.001 0.000 0.297 83 G C -1.726 172.883 174.900 -0.483 0.000 1.344 83 G CA -0.209 44.245 45.100 -1.077 0.000 0.851 83 G HN 1.331 nan 8.290 nan 0.000 0.567 84 L N 0.342 121.309 121.223 -0.427 0.000 2.388 84 L HA 0.500 4.840 4.340 0.001 0.000 0.264 84 L C 1.270 178.022 176.870 -0.197 0.000 0.998 84 L CA -1.057 53.672 54.840 -0.186 0.000 0.817 84 L CB 2.263 44.231 42.059 -0.153 0.000 1.338 84 L HN 0.603 nan 8.230 nan 0.000 0.414 85 I N 1.154 121.613 120.570 -0.185 0.000 2.113 85 I HA -0.283 3.888 4.170 0.001 0.000 0.238 85 I C 2.022 177.740 176.117 -0.666 0.000 1.070 85 I CA 1.755 62.839 61.300 -0.359 0.000 1.332 85 I CB -0.253 37.640 38.000 -0.179 0.000 1.044 85 I HN 0.861 nan 8.210 nan 0.000 0.402 86 N N 1.594 119.803 118.700 -0.820 0.000 2.021 86 N HA -0.283 4.458 4.740 0.001 0.000 0.198 86 N C 1.260 176.476 175.510 -0.491 0.000 1.041 86 N CA 2.394 54.970 53.050 -0.790 0.000 0.862 86 N CB -1.479 36.669 38.487 -0.565 0.000 1.048 86 N HN 0.448 nan 8.380 nan 0.000 0.427 87 N N 0.764 119.270 118.700 -0.324 0.000 2.069 87 N HA -0.233 4.508 4.740 0.001 0.000 0.196 87 N C 1.785 177.143 175.510 -0.253 0.000 1.024 87 N CA 1.636 54.540 53.050 -0.243 0.000 0.869 87 N CB -0.364 37.970 38.487 -0.254 0.000 1.035 87 N HN 0.463 nan 8.380 nan 0.000 0.434 88 A N 1.194 123.839 122.820 -0.291 0.000 1.859 88 A HA -0.184 4.136 4.320 0.001 0.000 0.217 88 A C 1.863 179.289 177.584 -0.263 0.000 1.198 88 A CA 1.502 53.409 52.037 -0.217 0.000 0.629 88 A CB -1.058 17.817 19.000 -0.208 0.000 0.830 88 A HN 0.228 nan 8.150 nan 0.000 0.446 89 F N 0.674 120.415 119.950 -0.350 0.000 2.161 89 F HA -0.153 4.374 4.527 0.001 0.000 0.300 89 F C 2.515 178.140 175.800 -0.292 0.000 1.089 89 F CA 1.457 59.209 58.000 -0.412 0.000 1.282 89 F CB -0.570 37.910 39.000 -0.866 0.000 1.010 89 F HN 0.380 nan 8.300 nan 0.000 0.485 90 E N -0.244 119.888 120.200 -0.113 0.000 2.047 90 E HA -0.191 4.160 4.350 0.001 0.000 0.191 90 E C 1.793 178.383 176.600 -0.018 0.000 0.987 90 E CA 1.318 57.717 56.400 -0.003 0.000 0.799 90 E CB -0.395 29.308 29.700 0.005 0.000 0.752 90 E HN 0.371 nan 8.360 nan 0.000 0.449 91 D N 0.725 121.083 120.400 -0.071 0.000 2.182 91 D HA -0.137 4.503 4.640 0.001 0.000 0.201 91 D C 2.041 178.297 176.300 -0.072 0.000 0.986 91 D CA 0.971 54.917 54.000 -0.090 0.000 0.847 91 D CB -0.088 40.631 40.800 -0.135 0.000 0.942 91 D HN 0.195 nan 8.370 nan 0.000 0.467 92 M N 0.040 119.616 119.600 -0.041 0.000 2.080 92 M HA -0.162 4.319 4.480 0.001 0.000 0.260 92 M C 2.420 178.726 176.300 0.010 0.000 1.068 92 M CA 1.248 56.541 55.300 -0.012 0.000 1.109 92 M CB -0.385 32.245 32.600 0.050 0.000 1.342 92 M HN 0.002 nan 8.290 nan 0.000 0.405 93 I N 0.040 120.632 120.570 0.036 0.000 2.179 93 I HA -0.271 3.900 4.170 0.001 0.000 0.242 93 I C 2.444 178.572 176.117 0.019 0.000 1.088 93 I CA 1.387 62.713 61.300 0.045 0.000 1.357 93 I CB -0.520 37.524 38.000 0.073 0.000 1.051 93 I HN 0.331 nan 8.210 nan 0.000 0.409 94 E N 0.680 120.882 120.200 0.003 0.000 2.110 94 E HA -0.211 4.140 4.350 0.001 0.000 0.193 94 E C 2.333 178.919 176.600 -0.023 0.000 0.988 94 E CA 1.233 57.628 56.400 -0.008 0.000 0.804 94 E CB -0.168 29.521 29.700 -0.017 0.000 0.745 94 E HN 0.507 nan 8.360 nan 0.000 0.458 95 L N -0.377 120.818 121.223 -0.046 0.000 2.217 95 L HA -0.027 4.313 4.340 0.001 0.000 0.211 95 L C 1.381 178.235 176.870 -0.027 0.000 1.107 95 L CA 0.734 55.541 54.840 -0.056 0.000 0.783 95 L CB -0.250 41.753 42.059 -0.093 0.000 0.919 95 L HN 0.261 nan 8.230 nan 0.000 0.442 96 G N -0.012 108.782 108.800 -0.010 0.000 2.248 96 G HA2 0.077 4.037 3.960 0.001 0.000 0.263 96 G HA3 0.077 4.037 3.960 0.001 0.000 0.263 96 G C 0.433 175.335 174.900 0.004 0.000 1.082 96 G CA 0.116 45.217 45.100 0.003 0.000 0.863 96 G HN 0.871 nan 8.290 nan 0.000 0.495 97 G N -1.558 107.250 108.800 0.013 0.000 2.515 97 G HA2 0.296 4.256 3.960 0.001 0.000 0.686 97 G HA3 0.296 4.256 3.960 0.001 0.000 0.686 97 G C -0.587 174.312 174.900 -0.001 0.000 1.274 97 G CA -0.349 44.766 45.100 0.025 0.000 0.874 97 G HN 1.154 nan 8.290 nan 0.000 0.631 98 I N -0.240 120.340 120.570 0.016 0.000 2.740 98 I HA 0.440 4.611 4.170 0.001 0.000 0.303 98 I C 0.802 176.928 176.117 0.015 0.000 1.044 98 I CA -0.942 60.333 61.300 -0.041 0.000 1.064 98 I CB 2.131 40.075 38.000 -0.093 0.000 1.249 98 I HN 0.753 nan 8.210 nan 0.000 0.433 99 c N 4.555 123.136 118.600 -0.032 0.000 2.604 99 c HA 0.274 4.845 4.570 0.001 0.000 0.396 99 c C -2.229 171.869 174.090 0.012 0.000 1.282 99 c CA -0.810 55.551 56.329 0.053 0.000 2.292 99 c CB -0.105 42.485 42.510 0.133 0.000 2.633 99 c HN 0.393 nan 8.230 nan 0.000 0.620 100 P HA 0.159 nan 4.420 nan 0.000 0.280 100 P C 0.311 177.603 177.300 -0.013 0.000 1.300 100 P CA 0.266 63.327 63.100 -0.065 0.000 0.785 100 P CB 0.331 31.991 31.700 -0.065 0.000 0.874 101 D N 3.713 124.090 120.400 -0.039 0.000 2.382 101 D HA -0.276 4.365 4.640 0.001 0.000 0.194 101 D C 1.927 178.255 176.300 0.047 0.000 1.026 101 D CA 2.262 56.272 54.000 0.015 0.000 0.913 101 D CB -1.512 39.270 40.800 -0.031 0.000 0.894 101 D HN 0.431 nan 8.370 nan 0.000 0.453 102 G N 0.109 108.917 108.800 0.014 0.000 2.517 102 G HA2 -0.284 3.676 3.960 0.001 0.000 0.222 102 G HA3 -0.284 3.676 3.960 0.001 0.000 0.222 102 G C 1.175 176.096 174.900 0.034 0.000 1.109 102 G CA 1.254 46.366 45.100 0.020 0.000 0.746 102 G HN 0.327 nan 8.290 nan 0.000 0.576 103 D N -2.163 118.271 120.400 0.057 0.000 2.338 103 D HA 0.100 4.741 4.640 0.001 0.000 0.208 103 D C 0.005 176.350 176.300 0.076 0.000 0.997 103 D CA 0.139 54.174 54.000 0.058 0.000 0.880 103 D CB 0.222 41.066 40.800 0.074 0.000 0.980 103 D HN 0.406 nan 8.370 nan 0.000 0.509 104 Y N 0.934 121.228 120.300 -0.010 0.000 2.584 104 Y HA 0.299 4.849 4.550 0.001 0.000 0.358 104 Y C -2.662 173.238 175.900 -0.000 0.000 1.028 104 Y CA -2.271 55.824 58.100 -0.010 0.000 1.148 104 Y CB 1.499 39.947 38.460 -0.020 0.000 1.126 104 Y HN -0.179 nan 8.280 nan 0.000 0.658 105 P HA 0.040 nan 4.420 nan 0.000 0.276 105 P C -1.374 176.047 177.300 0.201 0.000 1.252 105 P CA -0.054 63.138 63.100 0.152 0.000 0.802 105 P CB 0.811 32.560 31.700 0.082 0.000 1.035 106 Y N 1.710 122.045 120.300 0.058 0.000 2.308 106 Y HA 0.384 4.935 4.550 0.001 0.000 0.329 106 Y C 0.575 176.511 175.900 0.060 0.000 1.111 106 Y CA -0.242 57.892 58.100 0.056 0.000 1.179 106 Y CB 0.806 39.307 38.460 0.068 0.000 1.201 106 Y HN 0.141 nan 8.280 nan 0.000 0.483 107 V N 3.559 123.201 119.914 -0.455 0.000 2.925 107 V HA 0.271 4.392 4.120 0.001 0.000 0.361 107 V C 0.650 176.427 176.094 -0.530 0.000 1.361 107 V CA 0.231 62.313 62.300 -0.364 0.000 1.184 107 V CB -1.043 30.689 31.823 -0.153 0.000 1.245 107 V HN 1.176 nan 8.190 nan 0.000 0.575 108 S N 2.406 117.412 115.700 -1.156 0.000 4.105 108 S HA -0.438 4.032 4.470 0.001 0.000 0.539 108 S C 1.164 175.617 174.600 -0.246 0.000 1.658 108 S CA 2.277 60.071 58.200 -0.678 0.000 3.958 108 S CB -1.831 61.224 63.200 -0.243 0.000 1.434 108 S HN 1.450 nan 8.310 nan 0.000 0.537 109 D N 2.708 123.046 120.400 -0.104 0.000 2.336 109 D HA 0.405 5.046 4.640 0.001 0.000 0.229 109 D C 0.660 176.936 176.300 -0.040 0.000 1.061 109 D CA 0.604 54.583 54.000 -0.034 0.000 0.875 109 D CB -0.936 39.863 40.800 -0.001 0.000 0.904 109 D HN 1.016 nan 8.370 nan 0.000 0.525 110 A N 1.728 124.503 122.820 -0.074 0.000 2.438 110 A HA 0.359 4.680 4.320 0.001 0.000 0.280 110 A C -2.143 175.420 177.584 -0.035 0.000 1.160 110 A CA -1.051 50.954 52.037 -0.053 0.000 0.821 110 A CB -0.300 18.659 19.000 -0.069 0.000 1.101 110 A HN 0.012 nan 8.150 nan 0.000 0.515 111 P HA 0.002 nan 4.420 nan 0.000 0.261 111 P C -0.337 176.965 177.300 0.005 0.000 1.165 111 P CA 0.812 63.915 63.100 0.005 0.000 0.759 111 P CB 0.280 31.983 31.700 0.006 0.000 0.772 112 N N 2.017 120.732 118.700 0.024 0.000 2.484 112 N HA 0.509 5.250 4.740 0.001 0.000 0.269 112 N C -1.899 173.648 175.510 0.062 0.000 1.237 112 N CA -0.600 52.469 53.050 0.032 0.000 0.838 112 N CB 1.153 39.662 38.487 0.036 0.000 1.593 112 N HN 0.124 nan 8.380 nan 0.000 0.485 113 L N 1.474 122.732 121.223 0.059 0.000 2.333 113 L HA 0.497 4.837 4.340 0.001 0.000 0.280 113 L C 0.169 177.109 176.870 0.117 0.000 1.004 113 L CA -1.023 53.865 54.840 0.080 0.000 0.820 113 L CB 1.554 43.643 42.059 0.049 0.000 1.247 113 L HN 0.686 nan 8.230 nan 0.000 0.416 114 c N 3.779 122.475 118.600 0.160 0.000 2.641 114 c HA 0.032 4.603 4.570 0.001 0.000 0.412 114 c C 0.499 174.690 174.090 0.168 0.000 1.312 114 c CA 0.205 56.652 56.329 0.196 0.000 1.838 114 c CB -0.367 42.237 42.510 0.156 0.000 2.682 114 c HN 0.905 nan 8.230 nan 0.000 0.627 115 N N 5.542 124.383 118.700 0.235 0.000 2.751 115 N HA 0.174 4.915 4.740 0.001 0.000 0.238 115 N C 0.578 176.216 175.510 0.214 0.000 1.351 115 N CA -0.532 52.608 53.050 0.151 0.000 0.751 115 N CB 0.249 38.749 38.487 0.022 0.000 1.342 115 N HN 0.652 nan 8.380 nan 0.000 0.540 116 I N 0.635 121.283 120.570 0.131 0.000 2.087 116 I HA -0.257 3.913 4.170 0.001 0.000 0.240 116 I C 0.815 176.992 176.117 0.100 0.000 1.054 116 I CA 1.676 63.033 61.300 0.095 0.000 1.311 116 I CB -0.560 37.465 38.000 0.041 0.000 1.024 116 I HN 0.542 nan 8.210 nan 0.000 0.402 117 D N 1.044 121.484 120.400 0.068 0.000 2.934 117 D HA -0.029 4.611 4.640 0.001 0.000 0.237 117 D C 1.134 177.460 176.300 0.043 0.000 1.158 117 D CA -0.023 54.005 54.000 0.047 0.000 0.971 117 D CB -0.614 40.202 40.800 0.028 0.000 1.123 117 D HN 0.265 nan 8.370 nan 0.000 0.467 118 R N 0.189 120.733 120.500 0.073 0.000 2.507 118 R HA 0.269 4.610 4.340 0.001 0.000 0.298 118 R C -0.790 175.542 176.300 0.053 0.000 0.999 118 R CA -0.224 55.893 56.100 0.029 0.000 1.082 118 R CB -0.146 30.131 30.300 -0.039 0.000 1.246 118 R HN 0.509 nan 8.270 nan 0.000 0.553 119 c N -2.062 116.577 118.600 0.064 0.000 3.097 119 c HA 0.167 4.737 4.570 0.001 0.000 0.422 119 c C 1.499 175.614 174.090 0.040 0.000 0.999 119 c CA -0.574 55.791 56.329 0.060 0.000 1.235 119 c CB 0.680 43.248 42.510 0.096 0.000 1.615 119 c HN 0.419 nan 8.230 nan 0.000 0.553 120 T N -0.707 113.862 114.554 0.025 0.000 2.685 120 T HA -0.218 4.132 4.350 0.001 0.000 0.268 120 T C 0.416 175.110 174.700 -0.009 0.000 1.034 120 T CA 2.087 64.191 62.100 0.008 0.000 1.149 120 T CB -0.332 68.539 68.868 0.005 0.000 0.860 120 T HN 1.103 nan 8.240 nan 0.000 0.449 121 E N 1.372 121.567 120.200 -0.008 0.000 2.151 121 E HA 0.470 4.820 4.350 0.001 0.000 0.275 121 E C -0.805 175.752 176.600 -0.071 0.000 0.936 121 E CA -1.089 55.267 56.400 -0.072 0.000 0.777 121 E CB 1.415 31.063 29.700 -0.086 0.000 1.108 121 E HN 0.357 nan 8.360 nan 0.000 0.401 122 K N 2.396 122.707 120.400 -0.149 0.000 2.267 122 K HA 0.410 4.730 4.320 0.001 0.000 0.236 122 K C -1.140 175.273 176.600 -0.312 0.000 1.030 122 K CA -0.921 55.314 56.287 -0.086 0.000 0.930 122 K CB 1.004 33.478 32.500 -0.043 0.000 1.182 122 K HN 0.468 nan 8.250 nan 0.000 0.474 123 Y N -0.459 119.794 120.300 -0.080 0.000 2.315 123 Y HA 0.323 4.873 4.550 0.001 0.000 0.324 123 Y C 0.167 176.077 175.900 0.016 0.000 1.062 123 Y CA -0.749 57.279 58.100 -0.119 0.000 1.159 123 Y CB 2.068 40.313 38.460 -0.359 0.000 1.145 123 Y HN 0.735 nan 8.280 nan 0.000 0.442 124 G N 2.787 111.729 108.800 0.236 0.000 2.491 124 G HA2 0.709 4.669 3.960 0.001 0.000 0.327 124 G HA3 0.709 4.669 3.960 0.001 0.000 0.327 124 G C -0.882 174.175 174.900 0.262 0.000 1.189 124 G CA -0.943 44.279 45.100 0.203 0.000 0.956 124 G HN 0.627 nan 8.290 nan 0.000 0.491 125 I N -1.680 118.990 120.570 0.165 0.000 2.433 125 I HA 0.491 4.661 4.170 0.001 0.000 0.292 125 I C 0.641 176.802 176.117 0.074 0.000 1.001 125 I CA -1.074 60.294 61.300 0.112 0.000 1.119 125 I CB 2.486 40.554 38.000 0.114 0.000 1.289 125 I HN 0.452 nan 8.210 nan 0.000 0.438 126 K N 3.202 123.625 120.400 0.038 0.000 1.984 126 K HA 0.052 4.372 4.320 0.001 0.000 0.209 126 K C 0.724 177.350 176.600 0.044 0.000 1.046 126 K CA 1.237 57.543 56.287 0.032 0.000 0.934 126 K CB 0.006 32.512 32.500 0.010 0.000 0.717 126 K HN 0.763 nan 8.250 nan 0.000 0.438 127 N N -1.681 117.041 118.700 0.035 0.000 3.344 127 N HA 0.197 4.937 4.740 0.001 0.000 0.296 127 N C -1.921 173.627 175.510 0.062 0.000 1.571 127 N CA -0.588 52.497 53.050 0.058 0.000 0.844 127 N CB 1.938 40.415 38.487 -0.017 0.000 1.718 127 N HN -0.070 nan 8.380 nan 0.000 0.589 128 Y N 0.050 120.276 120.300 -0.124 0.000 2.544 128 Y HA 0.624 5.174 4.550 0.001 0.000 0.342 128 Y C -1.520 174.360 175.900 -0.033 0.000 1.062 128 Y CA -1.089 56.883 58.100 -0.212 0.000 1.023 128 Y CB 0.547 38.709 38.460 -0.497 0.000 1.308 128 Y HN 0.429 nan 8.280 nan 0.000 0.457 129 L N 0.974 122.199 121.223 0.003 0.000 2.341 129 L HA 0.876 5.216 4.340 0.001 0.000 0.267 129 L C -0.638 176.340 176.870 0.180 0.000 1.009 129 L CA -0.884 53.967 54.840 0.018 0.000 0.819 129 L CB 2.339 44.433 42.059 0.058 0.000 1.323 129 L HN 0.753 nan 8.230 nan 0.000 0.425 130 S N 1.106 116.870 115.700 0.106 0.000 2.537 130 S HA 0.560 5.030 4.470 0.001 0.000 0.275 130 S C -0.337 174.183 174.600 -0.132 0.000 1.272 130 S CA -0.485 57.665 58.200 -0.083 0.000 1.050 130 S CB 1.046 64.168 63.200 -0.129 0.000 0.961 130 S HN 0.466 nan 8.310 nan 0.000 0.496 131 V N 7.707 127.457 119.914 -0.274 0.000 2.407 131 V HA 0.427 4.548 4.120 0.001 0.000 0.278 131 V C -1.946 173.892 176.094 -0.428 0.000 1.037 131 V CA -1.856 60.180 62.300 -0.440 0.000 0.900 131 V CB 1.137 32.765 31.823 -0.325 0.000 0.983 131 V HN 0.764 nan 8.190 nan 0.000 0.459 132 P HA 0.162 nan 4.420 nan 0.000 0.275 132 P C 0.014 177.173 177.300 -0.234 0.000 1.227 132 P CA -0.231 62.695 63.100 -0.290 0.000 0.781 132 P CB 0.821 32.386 31.700 -0.225 0.000 0.906 133 D N 2.015 122.323 120.400 -0.154 0.000 2.218 133 D HA -0.227 4.413 4.640 0.001 0.000 0.204 133 D C 0.915 177.174 176.300 -0.068 0.000 0.976 133 D CA 1.305 55.239 54.000 -0.111 0.000 0.853 133 D CB -1.077 39.677 40.800 -0.078 0.000 0.939 133 D HN 0.347 nan 8.370 nan 0.000 0.481 134 N N -0.144 118.522 118.700 -0.057 0.000 2.521 134 N HA -0.074 4.666 4.740 0.001 0.000 0.188 134 N C 0.129 175.640 175.510 0.002 0.000 1.146 134 N CA 0.281 53.322 53.050 -0.016 0.000 0.893 134 N CB 0.050 38.534 38.487 -0.005 0.000 0.975 134 N HN 0.161 nan 8.380 nan 0.000 0.451 135 K N -0.116 120.257 120.400 -0.046 0.000 3.165 135 K HA 0.307 4.628 4.320 0.001 0.000 0.206 135 K C 0.278 176.860 176.600 -0.030 0.000 1.123 135 K CA -0.100 56.180 56.287 -0.012 0.000 0.978 135 K CB 0.376 32.853 32.500 -0.039 0.000 0.749 135 K HN 0.031 nan 8.250 nan 0.000 0.454 136 L N 0.375 121.600 121.223 0.003 0.000 2.023 136 L HA -0.069 4.271 4.340 0.001 0.000 0.205 136 L C 1.965 178.884 176.870 0.082 0.000 1.073 136 L CA 1.336 56.183 54.840 0.012 0.000 0.745 136 L CB -0.233 41.808 42.059 -0.029 0.000 0.900 136 L HN 0.174 nan 8.230 nan 0.000 0.435 137 K N 0.012 120.458 120.400 0.077 0.000 2.103 137 K HA -0.253 4.067 4.320 0.001 0.000 0.207 137 K C 2.042 178.528 176.600 -0.189 0.000 1.048 137 K CA 1.550 57.725 56.287 -0.186 0.000 0.930 137 K CB -0.141 32.046 32.500 -0.521 0.000 0.716 137 K HN 0.322 nan 8.250 nan 0.000 0.444 138 E N 0.671 120.841 120.200 -0.050 0.000 2.051 138 E HA -0.216 4.134 4.350 0.001 0.000 0.192 138 E C 1.980 178.588 176.600 0.013 0.000 0.991 138 E CA 1.150 57.481 56.400 -0.115 0.000 0.799 138 E CB -0.030 29.790 29.700 0.201 0.000 0.748 138 E HN 0.317 nan 8.360 nan 0.000 0.449 139 A N 1.066 123.962 122.820 0.126 0.000 1.845 139 A HA -0.176 4.144 4.320 0.001 0.000 0.215 139 A C 2.231 179.921 177.584 0.176 0.000 1.195 139 A CA 1.379 53.539 52.037 0.206 0.000 0.616 139 A CB -0.918 18.153 19.000 0.118 0.000 0.832 139 A HN 0.293 nan 8.150 nan 0.000 0.443 140 L N -1.041 120.295 121.223 0.189 0.000 1.978 140 L HA -0.295 4.046 4.340 0.001 0.000 0.218 140 L C 2.767 179.786 176.870 0.249 0.000 1.075 140 L CA 2.176 57.219 54.840 0.337 0.000 0.767 140 L CB -0.494 41.838 42.059 0.455 0.000 0.890 140 L HN 0.409 nan 8.230 nan 0.000 0.434 141 R N -0.600 119.831 120.500 -0.115 0.000 2.103 141 R HA -0.200 4.140 4.340 0.001 0.000 0.242 141 R C 1.797 177.616 176.300 -0.801 0.000 1.142 141 R CA 2.084 57.742 56.100 -0.738 0.000 0.960 141 R CB -0.335 29.232 30.300 -1.221 0.000 0.858 141 R HN 0.323 nan 8.270 nan 0.000 0.439 142 F N -2.630 117.225 119.950 -0.158 0.000 2.637 142 F HA 0.202 4.729 4.527 0.000 0.000 0.284 142 F C 1.431 177.197 175.800 -0.056 0.000 1.105 142 F CA -0.165 57.786 58.000 -0.082 0.000 1.356 142 F CB 0.025 38.971 39.000 -0.090 0.000 1.096 142 F HN -0.094 nan 8.300 nan 0.000 0.616 143 L N -0.665 120.639 121.223 0.134 0.000 2.221 143 L HA 0.479 4.819 4.340 0.001 0.000 0.202 143 L C 1.087 177.896 176.870 -0.101 0.000 1.074 143 L CA 1.056 55.859 54.840 -0.063 0.000 0.795 143 L CB -0.757 41.331 42.059 0.048 0.000 0.960 143 L HN 0.183 nan 8.230 nan 0.000 0.458 144 G N -2.298 106.541 108.800 0.064 0.000 2.354 144 G HA2 0.017 3.977 3.960 0.001 0.000 0.582 144 G HA3 0.017 3.977 3.960 0.001 0.000 0.582 144 G C -2.924 171.951 174.900 -0.042 0.000 1.316 144 G CA -1.120 43.859 45.100 -0.201 0.000 0.995 144 G HN -0.166 nan 8.290 nan 0.000 0.573 145 P HA 0.340 nan 4.420 nan 0.000 0.266 145 P C -0.121 177.221 177.300 0.069 0.000 1.186 145 P CA 0.272 63.392 63.100 0.034 0.000 0.767 145 P CB 0.317 32.001 31.700 -0.027 0.000 0.820 146 I N 0.922 121.563 120.570 0.118 0.000 2.410 146 I HA 0.164 4.334 4.170 0.001 0.000 0.286 146 I C 0.033 176.227 176.117 0.128 0.000 1.009 146 I CA -0.646 60.725 61.300 0.117 0.000 1.111 146 I CB 1.613 39.662 38.000 0.082 0.000 1.262 146 I HN 0.136 nan 8.210 nan 0.000 0.443 147 S N 7.510 123.329 115.700 0.197 0.000 2.498 147 S HA 0.477 4.947 4.470 0.001 0.000 0.281 147 S C -0.156 174.554 174.600 0.184 0.000 1.265 147 S CA -0.191 58.123 58.200 0.190 0.000 1.071 147 S CB -0.000 63.359 63.200 0.266 0.000 0.894 147 S HN 0.554 nan 8.310 nan 0.000 0.491 148 I N -0.403 120.218 120.570 0.086 0.000 3.006 148 I HA 0.703 4.874 4.170 0.001 0.000 0.306 148 I C -0.081 176.038 176.117 0.004 0.000 1.250 148 I CA -0.987 60.342 61.300 0.048 0.000 0.996 148 I CB 2.035 40.026 38.000 -0.015 0.000 1.261 148 I HN 0.502 nan 8.210 nan 0.000 0.442 149 S N 2.841 118.546 115.700 0.008 0.000 2.686 149 S HA 0.870 5.341 4.470 0.001 0.000 0.270 149 S C -0.302 174.272 174.600 -0.043 0.000 1.194 149 S CA -0.373 57.820 58.200 -0.013 0.000 0.990 149 S CB 1.812 65.026 63.200 0.023 0.000 1.029 149 S HN 1.686 nan 8.310 nan 0.000 0.560 150 V N -1.002 118.884 119.914 -0.047 0.000 2.946 150 V HA 0.547 4.667 4.120 0.001 0.000 0.258 150 V C -1.109 174.938 176.094 -0.077 0.000 1.726 150 V CA -0.283 61.974 62.300 -0.070 0.000 0.940 150 V CB 1.290 33.032 31.823 -0.134 0.000 1.309 150 V HN 1.589 nan 8.190 nan 0.000 0.458 151 A N 5.998 128.781 122.820 -0.062 0.000 2.807 151 A HA 0.648 4.968 4.320 0.001 0.000 0.307 151 A C -0.030 177.485 177.584 -0.114 0.000 1.532 151 A CA -0.044 51.965 52.037 -0.047 0.000 1.215 151 A CB 0.020 19.023 19.000 0.005 0.000 1.127 151 A HN 1.243 nan 8.150 nan 0.000 0.543 152 V N 2.476 122.267 119.914 -0.205 0.000 3.051 152 V HA 0.499 4.619 4.120 0.001 0.000 0.306 152 V C 0.803 176.850 176.094 -0.079 0.000 1.083 152 V CA 0.927 63.023 62.300 -0.341 0.000 1.104 152 V CB 1.541 33.064 31.823 -0.500 0.000 1.027 152 V HN 1.130 nan 8.190 nan 0.000 0.483 153 S N 1.438 117.159 115.700 0.036 0.000 2.656 153 S HA 0.397 4.868 4.470 0.001 0.000 0.273 153 S C 0.251 174.947 174.600 0.160 0.000 1.168 153 S CA -0.717 57.554 58.200 0.118 0.000 0.817 153 S CB 1.403 64.707 63.200 0.172 0.000 1.146 153 S HN 0.503 nan 8.310 nan 0.000 0.475 154 D N 1.135 121.600 120.400 0.109 0.000 2.106 154 D HA -0.139 4.502 4.640 0.001 0.000 0.191 154 D C 1.394 177.738 176.300 0.074 0.000 0.997 154 D CA 1.694 55.699 54.000 0.009 0.000 0.834 154 D CB -0.344 40.525 40.800 0.114 0.000 0.956 154 D HN 0.669 nan 8.370 nan 0.000 0.448 155 D N -0.837 119.763 120.400 0.334 0.000 2.133 155 D HA -0.192 4.448 4.640 0.001 0.000 0.195 155 D C 2.018 178.619 176.300 0.503 0.000 0.997 155 D CA 0.584 54.891 54.000 0.513 0.000 0.840 155 D CB -0.233 40.883 40.800 0.527 0.000 0.947 155 D HN 0.188 nan 8.370 nan 0.000 0.452 156 F N 1.156 121.221 119.950 0.191 0.000 2.171 156 F HA -0.152 4.376 4.527 0.001 0.000 0.300 156 F C 2.267 178.202 175.800 0.224 0.000 1.090 156 F CA 1.496 59.422 58.000 -0.123 0.000 1.293 156 F CB -0.076 38.808 39.000 -0.193 0.000 1.013 156 F HN -0.053 nan 8.300 nan 0.000 0.486 157 A N -0.258 122.787 122.820 0.375 0.000 1.898 157 A HA -0.161 4.160 4.320 0.001 0.000 0.216 157 A C 1.778 179.528 177.584 0.278 0.000 1.181 157 A CA 1.417 53.678 52.037 0.373 0.000 0.620 157 A CB -1.351 17.551 19.000 -0.163 0.000 0.819 157 A HN 0.382 nan 8.150 nan 0.000 0.442 158 F N -1.427 118.701 119.950 0.297 0.000 2.771 158 F HA 0.105 4.633 4.527 0.000 0.000 0.299 158 F C 0.893 176.730 175.800 0.060 0.000 1.177 158 F CA -0.785 57.310 58.000 0.159 0.000 1.450 158 F CB -1.339 37.738 39.000 0.129 0.000 1.114 158 F HN 0.337 nan 8.300 nan 0.000 0.587 159 Y N 2.026 122.353 120.300 0.045 0.000 2.811 159 Y HA -0.045 4.505 4.550 0.000 0.000 0.334 159 Y C 1.087 176.768 175.900 -0.365 0.000 1.247 159 Y CA 0.269 58.254 58.100 -0.191 0.000 1.526 159 Y CB 0.441 38.601 38.460 -0.500 0.000 1.284 159 Y HN 0.049 nan 8.280 nan 0.000 0.586 160 K N 2.867 122.615 120.400 -1.086 0.000 2.550 160 K HA 0.156 4.477 4.320 0.001 0.000 0.205 160 K C -0.977 175.062 176.600 -0.935 0.000 1.429 160 K CA 0.491 56.274 56.287 -0.840 0.000 0.997 160 K CB 0.766 33.027 32.500 -0.398 0.000 1.328 160 K HN 0.821 nan 8.250 nan 0.000 0.546 161 E N -1.147 118.417 120.200 -1.060 0.000 2.392 161 E HA 0.515 4.866 4.350 0.001 0.000 0.281 161 E C -0.218 176.166 176.600 -0.360 0.000 1.088 161 E CA -0.837 55.203 56.400 -0.600 0.000 0.850 161 E CB 1.331 30.852 29.700 -0.299 0.000 1.267 161 E HN 0.082 nan 8.360 nan 0.000 0.438 162 G N 0.844 109.581 108.800 -0.105 0.000 2.545 162 G HA2 -0.101 3.859 3.960 0.001 0.000 0.216 162 G HA3 -0.101 3.859 3.960 0.001 0.000 0.216 162 G C -0.528 174.426 174.900 0.090 0.000 1.314 162 G CA -0.425 44.648 45.100 -0.045 0.000 0.906 162 G HN 1.213 nan 8.290 nan 0.000 0.563 163 I N -2.126 118.474 120.570 0.050 0.000 2.304 163 I HA 0.671 4.841 4.170 0.001 0.000 0.291 163 I C 0.200 176.445 176.117 0.214 0.000 1.018 163 I CA -0.851 60.505 61.300 0.093 0.000 1.260 163 I CB 1.178 39.221 38.000 0.072 0.000 1.390 163 I HN 0.536 nan 8.210 nan 0.000 0.475 164 F N 7.975 128.001 119.950 0.126 0.000 2.504 164 F HA 0.151 4.678 4.527 0.001 0.000 0.369 164 F C 0.717 176.602 175.800 0.142 0.000 1.082 164 F CA 0.175 58.254 58.000 0.132 0.000 1.216 164 F CB 0.582 39.580 39.000 -0.004 0.000 1.108 164 F HN 0.744 nan 8.300 nan 0.000 0.554 165 D N 3.802 123.848 120.400 -0.590 0.000 2.692 165 D HA 0.184 4.824 4.640 0.001 0.000 0.290 165 D C 0.542 176.458 176.300 -0.641 0.000 1.455 165 D CA -0.160 53.552 54.000 -0.480 0.000 0.796 165 D CB -0.252 40.464 40.800 -0.141 0.000 1.131 165 D HN 0.617 nan 8.370 nan 0.000 0.467 166 G N 0.243 108.215 108.800 -1.381 0.000 2.494 166 G HA2 0.296 4.257 3.960 0.001 0.000 0.270 166 G HA3 0.296 4.257 3.960 0.001 0.000 0.270 166 G C 0.013 174.827 174.900 -0.144 0.000 1.423 166 G CA -0.531 44.220 45.100 -0.581 0.000 1.055 166 G HN 0.092 nan 8.290 nan 0.000 0.536 167 E N -1.882 118.441 120.200 0.205 0.000 2.345 167 E HA 0.377 4.728 4.350 0.001 0.000 0.259 167 E C -0.752 176.073 176.600 0.375 0.000 1.117 167 E CA -0.302 56.243 56.400 0.243 0.000 0.913 167 E CB 1.356 31.177 29.700 0.202 0.000 1.057 167 E HN 0.238 nan 8.360 nan 0.000 0.432 168 c N 0.840 119.593 118.600 0.254 0.000 2.562 168 c HA 0.573 5.143 4.570 0.001 0.000 0.332 168 c C 0.850 175.028 174.090 0.145 0.000 1.201 168 c CA -0.503 55.963 56.329 0.228 0.000 1.803 168 c CB 1.203 43.824 42.510 0.185 0.000 2.328 168 c HN 0.870 nan 8.230 nan 0.000 0.500 169 G N 1.357 110.214 108.800 0.096 0.000 2.699 169 G HA2 0.197 4.158 3.960 0.001 0.000 0.246 169 G HA3 0.197 4.158 3.960 0.001 0.000 0.246 169 G C 0.104 175.036 174.900 0.053 0.000 1.219 169 G CA 0.127 45.261 45.100 0.056 0.000 0.866 169 G HN 0.849 nan 8.290 nan 0.000 0.572 170 D N -1.067 119.358 120.400 0.041 0.000 2.162 170 D HA 0.105 4.746 4.640 0.001 0.000 0.205 170 D C 1.252 177.570 176.300 0.031 0.000 0.964 170 D CA 1.219 55.241 54.000 0.037 0.000 0.847 170 D CB 0.172 40.991 40.800 0.032 0.000 0.988 170 D HN 0.654 nan 8.370 nan 0.000 0.480 171 Q N -0.548 119.267 119.800 0.025 0.000 2.553 171 Q HA 0.399 4.739 4.340 0.001 0.000 0.293 171 Q C -1.044 174.967 176.000 0.018 0.000 1.038 171 Q CA -0.926 54.889 55.803 0.021 0.000 0.777 171 Q CB 1.260 30.009 28.738 0.018 0.000 1.487 171 Q HN -0.054 nan 8.270 nan 0.000 0.426 172 L N 2.792 124.026 121.223 0.018 0.000 2.584 172 L HA 0.010 4.351 4.340 0.001 0.000 0.272 172 L C 0.098 176.983 176.870 0.024 0.000 1.195 172 L CA 0.349 55.199 54.840 0.016 0.000 0.920 172 L CB -0.093 41.977 42.059 0.020 0.000 1.173 172 L HN 0.882 nan 8.230 nan 0.000 0.489 173 N N 0.813 119.532 118.700 0.032 0.000 2.081 173 N HA 0.081 4.822 4.740 0.001 0.000 0.230 173 N C -0.365 175.225 175.510 0.133 0.000 1.351 173 N CA -0.443 52.642 53.050 0.059 0.000 0.840 173 N CB 0.363 38.874 38.487 0.041 0.000 1.189 173 N HN 0.624 nan 8.380 nan 0.000 0.503 174 H N -0.237 118.811 119.070 -0.037 0.000 3.064 174 H HA 0.754 5.310 4.556 0.001 0.000 0.352 174 H C -1.809 173.480 175.328 -0.065 0.000 1.260 174 H CA -0.427 55.590 56.048 -0.052 0.000 1.160 174 H CB 1.612 31.297 29.762 -0.129 0.000 1.879 174 H HN 0.252 nan 8.280 nan 0.000 0.544 175 A N 2.545 124.939 122.820 -0.709 0.000 2.337 175 A HA 0.797 5.117 4.320 0.001 0.000 0.329 175 A C -0.660 176.574 177.584 -0.583 0.000 1.146 175 A CA 0.101 51.874 52.037 -0.440 0.000 0.800 175 A CB 0.675 19.534 19.000 -0.235 0.000 1.220 175 A HN 1.139 nan 8.150 nan 0.000 0.472 176 V N -0.361 119.386 119.914 -0.279 0.000 3.203 176 V HA 0.760 4.880 4.120 0.001 0.000 0.305 176 V C -0.724 175.332 176.094 -0.065 0.000 1.361 176 V CA -1.124 61.058 62.300 -0.197 0.000 1.066 176 V CB 1.590 33.323 31.823 -0.150 0.000 1.085 176 V HN 0.876 nan 8.190 nan 0.000 0.456 177 M N 1.688 121.286 119.600 -0.003 0.000 2.472 177 M HA 0.589 5.070 4.480 0.001 0.000 0.331 177 M C -0.954 175.410 176.300 0.106 0.000 1.170 177 M CA -0.553 54.786 55.300 0.065 0.000 1.009 177 M CB 1.884 34.542 32.600 0.096 0.000 1.672 177 M HN 0.564 nan 8.290 nan 0.000 0.453 178 L N 2.520 123.811 121.223 0.114 0.000 2.292 178 L HA 0.304 4.645 4.340 0.001 0.000 0.284 178 L C 0.772 177.786 176.870 0.240 0.000 1.065 178 L CA -0.452 54.487 54.840 0.165 0.000 0.806 178 L CB 1.184 43.310 42.059 0.110 0.000 1.175 178 L HN 0.706 nan 8.230 nan 0.000 0.431 179 V N -0.878 119.211 119.914 0.291 0.000 3.604 179 V HA 0.666 4.787 4.120 0.001 0.000 0.277 179 V C 0.544 176.872 176.094 0.389 0.000 1.399 179 V CA 0.458 62.963 62.300 0.341 0.000 1.034 179 V CB 0.185 32.156 31.823 0.246 0.000 0.824 179 V HN 0.863 nan 8.190 nan 0.000 0.439 180 G N 0.659 109.664 108.800 0.342 0.000 2.325 180 G HA2 0.563 4.524 3.960 0.001 0.000 0.295 180 G HA3 0.563 4.524 3.960 0.001 0.000 0.295 180 G C -1.641 173.488 174.900 0.381 0.000 1.274 180 G CA -0.118 45.113 45.100 0.217 0.000 0.857 180 G HN 0.894 nan 8.290 nan 0.000 0.499 181 F N -1.969 118.048 119.950 0.112 0.000 2.693 181 F HA 0.919 5.446 4.527 0.000 0.000 0.309 181 F C 0.104 175.780 175.800 -0.207 0.000 1.129 181 F CA -0.487 57.500 58.000 -0.022 0.000 0.948 181 F CB 1.455 40.410 39.000 -0.075 0.000 1.315 181 F HN 1.340 nan 8.300 nan 0.000 0.447 182 G N 1.148 109.671 108.800 -0.461 0.000 2.663 182 G HA2 0.663 4.624 3.960 0.001 0.000 0.299 182 G HA3 0.663 4.624 3.960 0.001 0.000 0.299 182 G C -2.272 172.037 174.900 -0.985 0.000 1.372 182 G CA -0.940 43.719 45.100 -0.735 0.000 0.781 182 G HN 0.984 nan 8.290 nan 0.000 0.491 183 M N 0.544 119.799 119.600 -0.575 0.000 2.307 183 M HA 0.443 4.924 4.480 0.001 0.000 0.279 183 M C -2.117 174.135 176.300 -0.080 0.000 1.080 183 M CA -0.437 54.640 55.300 -0.372 0.000 0.964 183 M CB 1.804 34.039 32.600 -0.608 0.000 1.825 183 M HN 0.565 nan 8.290 nan 0.000 0.489 184 K N 2.398 122.849 120.400 0.084 0.000 2.267 184 K HA 0.549 4.869 4.320 0.001 0.000 0.246 184 K C -1.096 175.499 176.600 -0.007 0.000 0.954 184 K CA -0.712 55.603 56.287 0.047 0.000 0.824 184 K CB 2.735 35.284 32.500 0.083 0.000 1.167 184 K HN 0.647 nan 8.250 nan 0.000 0.431 185 E N 2.528 122.710 120.200 -0.030 0.000 2.151 185 E HA 0.375 4.725 4.350 0.001 0.000 0.275 185 E C -1.202 175.364 176.600 -0.056 0.000 0.936 185 E CA -0.469 55.919 56.400 -0.020 0.000 0.777 185 E CB 0.870 30.560 29.700 -0.016 0.000 1.108 185 E HN 0.377 nan 8.360 nan 0.000 0.401 186 I N 4.489 125.007 120.570 -0.085 0.000 2.500 186 I HA 0.221 4.392 4.170 0.001 0.000 0.286 186 I C -0.902 175.184 176.117 -0.050 0.000 1.063 186 I CA -1.050 60.174 61.300 -0.126 0.000 1.062 186 I CB 1.934 39.763 38.000 -0.285 0.000 1.223 186 I HN 0.261 nan 8.210 nan 0.000 0.435 187 V N 5.506 125.405 119.914 -0.025 0.000 2.385 187 V HA 0.261 4.381 4.120 0.001 0.000 0.269 187 V C 0.196 176.293 176.094 0.005 0.000 1.043 187 V CA -0.299 62.003 62.300 0.004 0.000 0.906 187 V CB 1.047 32.870 31.823 0.001 0.000 0.995 187 V HN 0.697 nan 8.190 nan 0.000 0.467 195 E N 1.218 121.475 120.200 0.096 0.000 2.220 195 E HA 0.249 4.599 4.350 0.001 0.000 0.256 195 E C -0.592 176.153 176.600 0.240 0.000 0.881 195 E CA -0.735 55.763 56.400 0.162 0.000 0.766 195 E CB 2.339 32.193 29.700 0.256 0.000 1.187 195 E HN 0.353 nan 8.360 nan 0.000 0.419 196 K N 2.519 122.995 120.400 0.127 0.000 2.349 196 K HA 0.203 4.523 4.320 0.001 0.000 0.288 196 K C -0.689 175.930 176.600 0.032 0.000 1.058 196 K CA -0.143 56.159 56.287 0.024 0.000 0.953 196 K CB 0.334 32.787 32.500 -0.079 0.000 0.997 196 K HN 0.374 nan 8.250 nan 0.000 0.477 197 H N 2.188 121.174 119.070 -0.140 0.000 2.581 197 H HA 0.195 4.750 4.556 -0.000 0.000 0.308 197 H C -1.017 174.286 175.328 -0.041 0.000 1.040 197 H CA -0.439 55.610 56.048 0.002 0.000 1.231 197 H CB 0.200 30.005 29.762 0.071 0.000 1.396 197 H HN 0.400 nan 8.280 nan 0.000 0.467 198 Y N 3.269 123.641 120.300 0.120 0.000 2.310 198 Y HA 0.323 4.873 4.550 -0.000 0.000 0.326 198 Y C -0.270 175.692 175.900 0.104 0.000 1.151 198 Y CA -0.625 57.483 58.100 0.014 0.000 1.195 198 Y CB 0.757 39.178 38.460 -0.066 0.000 1.210 198 Y HN 0.566 nan 8.280 nan 0.000 0.483 199 Y N -0.517 119.889 120.300 0.175 0.000 2.544 199 Y HA 0.626 5.176 4.550 0.000 0.000 0.342 199 Y C -1.987 173.988 175.900 0.124 0.000 1.062 199 Y CA -2.348 55.841 58.100 0.148 0.000 1.023 199 Y CB 0.566 39.129 38.460 0.172 0.000 1.308 199 Y HN 0.430 nan 8.280 nan 0.000 0.457 200 Y N 2.521 123.061 120.300 0.401 0.000 2.301 200 Y HA 0.539 5.090 4.550 0.002 0.000 0.325 200 Y C 0.179 176.325 175.900 0.410 0.000 1.203 200 Y CA -0.873 57.447 58.100 0.366 0.000 1.255 200 Y CB 1.127 39.754 38.460 0.278 0.000 1.232 200 Y HN 0.545 nan 8.280 nan 0.000 0.501 201 I N 4.832 125.716 120.570 0.523 0.000 2.315 201 I HA 0.206 4.377 4.170 0.001 0.000 0.291 201 I C -0.669 175.638 176.117 0.316 0.000 1.006 201 I CA -0.373 61.142 61.300 0.359 0.000 1.265 201 I CB 0.567 38.703 38.000 0.227 0.000 1.387 201 I HN 0.311 nan 8.210 nan 0.000 0.475 202 I N 6.258 127.003 120.570 0.291 0.000 2.412 202 I HA 0.294 4.464 4.170 0.001 0.000 0.296 202 I C 0.101 176.447 176.117 0.382 0.000 0.987 202 I CA -0.710 60.755 61.300 0.274 0.000 1.180 202 I CB 1.755 39.888 38.000 0.222 0.000 1.340 202 I HN 0.578 nan 8.210 nan 0.000 0.455 203 K N 5.197 125.811 120.400 0.356 0.000 2.183 203 K HA 0.321 4.642 4.320 0.001 0.000 0.274 203 K C -0.525 176.073 176.600 -0.003 0.000 1.009 203 K CA -0.388 56.072 56.287 0.289 0.000 0.888 203 K CB 1.097 33.798 32.500 0.334 0.000 1.078 203 K HN 0.521 nan 8.250 nan 0.000 0.459 204 N N 0.730 119.337 118.700 -0.156 0.000 2.525 204 N HA 0.252 4.992 4.740 0.001 0.000 0.288 204 N C -0.871 174.398 175.510 -0.403 0.000 1.242 204 N CA -0.636 52.184 53.050 -0.384 0.000 0.905 204 N CB 1.807 39.882 38.487 -0.686 0.000 1.258 204 N HN 0.600 nan 8.380 nan 0.000 0.551 205 S N -0.317 115.066 115.700 -0.528 0.000 2.581 205 S HA 0.277 4.747 4.470 0.001 0.000 0.245 205 S C -0.389 174.055 174.600 -0.261 0.000 1.115 205 S CA -0.634 57.285 58.200 -0.469 0.000 1.093 205 S CB -0.447 62.419 63.200 -0.557 0.000 0.853 205 S HN 0.531 nan 8.310 nan 0.000 0.479 206 W N 2.110 123.165 121.300 -0.407 0.000 2.926 206 W HA 0.607 5.267 4.660 0.001 0.000 0.419 206 W C 1.018 177.422 176.519 -0.192 0.000 0.993 206 W CA -0.617 56.506 57.345 -0.371 0.000 2.025 206 W CB -0.386 28.710 29.460 -0.606 0.000 1.152 206 W HN 0.685 nan 8.180 nan 0.000 0.659 207 G N 0.993 109.805 108.800 0.021 0.000 2.705 207 G HA2 -0.243 3.717 3.960 0.001 0.000 0.686 207 G HA3 -0.243 3.717 3.960 0.001 0.000 0.686 207 G C 0.687 175.646 174.900 0.097 0.000 1.285 207 G CA -0.385 44.737 45.100 0.036 0.000 0.800 207 G HN 0.195 nan 8.290 nan 0.000 0.611 208 Q N 0.428 120.256 119.800 0.048 0.000 2.224 208 Q HA -0.173 4.168 4.340 0.001 0.000 0.203 208 Q C 2.693 178.754 176.000 0.102 0.000 0.970 208 Q CA 1.664 57.496 55.803 0.047 0.000 0.865 208 Q CB -0.124 28.625 28.738 0.019 0.000 0.922 208 Q HN 0.880 nan 8.270 nan 0.000 0.445 209 Q N 0.450 120.319 119.800 0.115 0.000 2.197 209 Q HA -0.192 4.149 4.340 0.001 0.000 0.207 209 Q C 0.474 176.578 176.000 0.174 0.000 0.984 209 Q CA 0.896 56.769 55.803 0.118 0.000 0.869 209 Q CB -0.691 28.111 28.738 0.107 0.000 0.906 209 Q HN 0.417 nan 8.270 nan 0.000 0.426 210 W N 2.314 123.651 121.300 0.062 0.000 2.238 210 W HA 0.400 5.061 4.660 0.001 0.000 0.321 210 W C 1.060 177.652 176.519 0.122 0.000 1.293 210 W CA 1.697 59.112 57.345 0.116 0.000 1.204 210 W CB 0.533 30.117 29.460 0.206 0.000 1.167 210 W HN 0.578 nan 8.180 nan 0.000 0.553 211 G N 3.944 112.318 108.800 -0.710 0.000 2.582 211 G HA2 -0.355 3.605 3.960 0.001 0.000 0.300 211 G HA3 -0.355 3.605 3.960 0.001 0.000 0.300 211 G C -0.415 174.402 174.900 -0.138 0.000 1.300 211 G CA 0.248 45.015 45.100 -0.555 0.000 0.959 211 G HN 0.707 nan 8.290 nan 0.000 0.548 212 E N 0.997 121.232 120.200 0.058 0.000 2.129 212 E HA 0.338 4.688 4.350 0.001 0.000 0.283 212 E C 1.028 177.757 176.600 0.216 0.000 1.080 212 E CA -0.300 56.170 56.400 0.116 0.000 0.867 212 E CB 0.428 30.222 29.700 0.157 0.000 1.056 212 E HN 0.546 nan 8.360 nan 0.000 0.404 213 R N 2.841 123.426 120.500 0.142 0.000 2.569 213 R HA -0.349 3.991 4.340 0.001 0.000 0.212 213 R C 0.745 177.040 176.300 -0.008 0.000 0.741 213 R CA 0.783 56.952 56.100 0.115 0.000 0.499 213 R CB -1.583 28.813 30.300 0.160 0.000 1.224 213 R HN 1.050 nan 8.270 nan 0.000 0.522 214 G N -1.078 107.750 108.800 0.046 0.000 2.345 214 G HA2 -0.337 3.624 3.960 0.001 0.000 0.218 214 G HA3 -0.337 3.624 3.960 0.001 0.000 0.218 214 G C 0.252 175.181 174.900 0.048 0.000 1.058 214 G CA 0.114 45.194 45.100 -0.033 0.000 0.632 214 G HN 0.338 nan 8.290 nan 0.000 0.508 215 F N 0.972 121.064 119.950 0.237 0.000 2.390 215 F HA 0.793 5.321 4.527 0.001 0.000 0.307 215 F C 0.814 176.694 175.800 0.135 0.000 1.227 215 F CA 0.065 58.181 58.000 0.194 0.000 1.179 215 F CB 0.845 39.917 39.000 0.120 0.000 1.280 215 F HN 0.266 nan 8.300 nan 0.000 0.548 216 I N 0.256 120.960 120.570 0.224 0.000 2.842 216 I HA 0.304 4.475 4.170 0.001 0.000 0.297 216 I C -1.830 174.222 176.117 -0.109 0.000 1.380 216 I CA -0.745 60.375 61.300 -0.301 0.000 1.018 216 I CB 1.944 39.507 38.000 -0.729 0.000 1.311 216 I HN 0.519 nan 8.210 nan 0.000 0.439 217 N N 8.094 126.698 118.700 -0.160 0.000 2.446 217 N HA 0.507 5.248 4.740 0.001 0.000 0.265 217 N C -1.167 174.418 175.510 0.125 0.000 0.975 217 N CA -0.304 52.765 53.050 0.031 0.000 0.928 217 N CB 2.031 40.397 38.487 -0.202 0.000 1.160 217 N HN 0.433 nan 8.380 nan 0.000 0.495 218 I N 0.349 121.094 120.570 0.293 0.000 2.412 218 I HA 0.179 4.349 4.170 0.001 0.000 0.296 218 I C 1.004 177.369 176.117 0.413 0.000 0.987 218 I CA -0.838 60.697 61.300 0.392 0.000 1.180 218 I CB 1.490 39.754 38.000 0.440 0.000 1.340 218 I HN 0.398 nan 8.210 nan 0.000 0.455 219 E N 3.946 124.352 120.200 0.343 0.000 2.467 219 E HA 0.085 4.435 4.350 0.001 0.000 0.264 219 E C -0.363 176.405 176.600 0.281 0.000 1.020 219 E CA 0.557 57.133 56.400 0.293 0.000 0.945 219 E CB 0.769 30.585 29.700 0.193 0.000 0.942 219 E HN 0.719 nan 8.360 nan 0.000 0.449 220 T N 1.623 116.308 114.554 0.218 0.000 2.627 220 T HA 0.241 4.591 4.350 0.001 0.000 0.294 220 T C -1.924 172.816 174.700 0.067 0.000 1.230 220 T CA -0.180 62.000 62.100 0.134 0.000 1.084 220 T CB 0.779 69.645 68.868 -0.004 0.000 1.693 220 T HN 0.710 nan 8.240 nan 0.000 0.465 221 D N -0.404 119.962 120.400 -0.056 0.000 2.566 221 D HA 0.375 5.016 4.640 0.001 0.000 0.254 221 D C 0.834 176.829 176.300 -0.509 0.000 1.090 221 D CA -0.584 53.292 54.000 -0.206 0.000 1.034 221 D CB 0.785 41.493 40.800 -0.153 0.000 1.434 221 D HN 0.674 nan 8.370 nan 0.000 0.509 222 E N -0.059 119.583 120.200 -0.929 0.000 2.058 222 E HA -0.256 4.095 4.350 0.001 0.000 0.194 222 E C 1.656 178.001 176.600 -0.426 0.000 0.997 222 E CA 2.316 58.094 56.400 -1.037 0.000 0.801 222 E CB -0.056 29.119 29.700 -0.876 0.000 0.746 222 E HN 0.469 nan 8.360 nan 0.000 0.450 223 S N -0.674 114.845 115.700 -0.302 0.000 2.382 223 S HA -0.061 4.409 4.470 0.001 0.000 0.228 223 S C 1.769 176.338 174.600 -0.051 0.000 1.027 223 S CA 1.070 59.187 58.200 -0.138 0.000 0.991 223 S CB -0.583 62.549 63.200 -0.114 0.000 0.823 223 S HN 0.667 nan 8.310 nan 0.000 0.469 224 G N 0.799 109.534 108.800 -0.107 0.000 2.160 224 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 224 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 224 G C 0.374 175.362 174.900 0.147 0.000 1.022 224 G CA 0.449 45.551 45.100 0.004 0.000 0.741 224 G HN 0.537 nan 8.290 nan 0.000 0.508 225 L N -0.769 120.490 121.223 0.060 0.000 2.375 225 L HA 0.351 4.691 4.340 0.001 0.000 0.215 225 L C 2.000 178.917 176.870 0.079 0.000 1.108 225 L CA 0.328 55.203 54.840 0.058 0.000 0.830 225 L CB 0.033 42.101 42.059 0.016 0.000 0.959 225 L HN 0.505 nan 8.230 nan 0.000 0.457 226 M N 1.497 121.151 119.600 0.089 0.000 2.194 226 M HA 0.148 4.629 4.480 0.001 0.000 0.347 226 M C -0.567 175.853 176.300 0.200 0.000 1.439 226 M CA 0.421 55.788 55.300 0.111 0.000 1.131 226 M CB 0.155 32.806 32.600 0.085 0.000 1.733 226 M HN 0.062 nan 8.290 nan 0.000 0.467 227 R N 4.887 125.477 120.500 0.149 0.000 2.358 227 R HA 0.313 4.653 4.340 0.001 0.000 0.309 227 R C -1.051 175.329 176.300 0.133 0.000 1.026 227 R CA -0.712 55.473 56.100 0.142 0.000 0.909 227 R CB 1.444 31.782 30.300 0.064 0.000 1.153 227 R HN 0.578 nan 8.270 nan 0.000 0.515 228 K N 1.786 122.297 120.400 0.185 0.000 2.297 228 K HA 0.151 4.472 4.320 0.001 0.000 0.286 228 K C -0.396 176.314 176.600 0.184 0.000 1.053 228 K CA -0.189 56.216 56.287 0.196 0.000 0.940 228 K CB 0.661 33.320 32.500 0.264 0.000 1.019 228 K HN 0.811 nan 8.250 nan 0.000 0.475 229 c N 3.422 122.113 118.600 0.152 0.000 4.058 229 c HA -0.102 4.468 4.570 0.001 0.000 0.307 229 c C 1.228 175.350 174.090 0.053 0.000 1.247 229 c CA 0.109 56.502 56.329 0.106 0.000 2.165 229 c CB -2.734 39.845 42.510 0.116 0.000 1.350 229 c HN 1.271 nan 8.230 nan 0.000 0.648 230 G N 0.349 109.178 108.800 0.048 0.000 2.393 230 G HA2 -0.284 3.676 3.960 0.001 0.000 0.304 230 G HA3 -0.284 3.676 3.960 0.001 0.000 0.304 230 G C 0.375 175.276 174.900 0.001 0.000 0.977 230 G CA 0.456 45.569 45.100 0.022 0.000 0.803 230 G HN 1.541 nan 8.290 nan 0.000 0.511 231 L N 0.149 121.378 121.223 0.010 0.000 2.852 231 L HA 0.308 4.649 4.340 0.001 0.000 0.281 231 L C 1.444 178.264 176.870 -0.082 0.000 1.110 231 L CA 2.288 57.108 54.840 -0.034 0.000 1.030 231 L CB -1.220 40.824 42.059 -0.025 0.000 1.405 231 L HN 1.474 nan 8.230 nan 0.000 0.464 232 G N 2.905 111.660 108.800 -0.075 0.000 2.182 232 G HA2 -0.336 3.625 3.960 0.001 0.000 0.248 232 G HA3 -0.336 3.625 3.960 0.001 0.000 0.248 232 G C 0.867 175.714 174.900 -0.087 0.000 1.042 232 G CA 0.610 45.654 45.100 -0.093 0.000 0.775 232 G HN 0.755 nan 8.290 nan 0.000 0.501 233 T N -1.344 113.179 114.554 -0.052 0.000 2.849 233 T HA 0.031 4.381 4.350 0.001 0.000 0.270 233 T C 0.660 175.323 174.700 -0.061 0.000 1.066 233 T CA 1.568 63.642 62.100 -0.045 0.000 1.130 233 T CB 0.178 69.038 68.868 -0.014 0.000 0.864 233 T HN 0.532 nan 8.240 nan 0.000 0.481 234 D N 1.383 121.754 120.400 -0.048 0.000 2.278 234 D HA 0.630 5.270 4.640 0.001 0.000 0.245 234 D C -0.836 175.365 176.300 -0.166 0.000 1.052 234 D CA -0.375 53.578 54.000 -0.079 0.000 0.834 234 D CB 1.919 42.806 40.800 0.146 0.000 1.194 234 D HN 0.344 nan 8.370 nan 0.000 0.481 235 A N 2.247 124.765 122.820 -0.503 0.000 2.456 235 A HA 0.613 4.933 4.320 0.001 0.000 0.288 235 A C -1.604 175.611 177.584 -0.616 0.000 1.042 235 A CA -0.703 51.120 52.037 -0.357 0.000 0.738 235 A CB 0.635 19.487 19.000 -0.247 0.000 1.266 235 A HN 0.377 nan 8.150 nan 0.000 0.407 236 F N 1.352 121.390 119.950 0.147 0.000 2.588 236 F HA 0.774 5.302 4.527 0.001 0.000 0.314 236 F C -0.126 175.776 175.800 0.170 0.000 1.069 236 F CA -0.833 57.297 58.000 0.217 0.000 0.931 236 F CB 2.325 41.581 39.000 0.427 0.000 1.260 236 F HN 0.597 nan 8.300 nan 0.000 0.465 237 I N 4.001 124.713 120.570 0.236 0.000 2.569 237 I HA 0.578 4.749 4.170 0.001 0.000 0.290 237 I C -2.879 173.153 176.117 -0.141 0.000 1.088 237 I CA -2.555 58.787 61.300 0.070 0.000 1.047 237 I CB 2.794 40.830 38.000 0.060 0.000 1.237 237 I HN 0.223 nan 8.210 nan 0.000 0.421 238 P HA 0.245 nan 4.420 nan 0.000 0.279 238 P C -1.311 175.891 177.300 -0.163 0.000 1.239 238 P CA -0.297 62.553 63.100 -0.417 0.000 0.789 238 P CB 1.234 32.729 31.700 -0.341 0.000 0.933 239 L N 4.406 125.564 121.223 -0.109 0.000 2.295 239 L HA 0.389 4.730 4.340 0.001 0.000 0.285 239 L C 1.282 178.116 176.870 -0.061 0.000 1.035 239 L CA -0.029 54.778 54.840 -0.055 0.000 0.806 239 L CB 0.727 42.782 42.059 -0.006 0.000 1.214 239 L HN 0.384 nan 8.230 nan 0.000 0.426 240 I N -1.588 118.925 120.570 -0.095 0.000 3.856 240 I HA 0.534 4.704 4.170 0.001 0.000 0.330 240 I C 0.160 176.223 176.117 -0.090 0.000 1.546 240 I CA -0.088 61.136 61.300 -0.126 0.000 1.132 240 I CB 0.375 38.179 38.000 -0.326 0.000 1.157 240 I HN 0.609 nan 8.210 nan 0.000 0.440 241 E N 0.000 120.185 120.200 -0.024 0.000 2.725 241 E HA 0.000 4.350 4.350 0.001 0.000 0.291 241 E CA 0.000 56.410 56.400 0.016 0.000 0.976 241 E CB 0.000 29.747 29.700 0.078 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440