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 1ewo_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQGAV YTEDSYPYEG ISPPcTTSGH DATA SEQUENCE TVGXATITGH VELPQDEAQI AAWLAVNGPV AVAVDAXXSS WMTYTGGVMX DATA SEQUENCE TScVSQLDHG VLLVGYAVPY WIIKNSWTTQ WGEEGYIRIA KGSXXXXNQc DATA SEQUENCE LVKEEASSAV VG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.650 177.584 0.111 0.000 1.274 1 A CA 0.000 52.108 52.037 0.118 0.000 0.836 1 A CB 0.000 19.050 19.000 0.083 0.000 0.831 2 P HA 0.591 nan 4.420 nan 0.000 0.273 2 P C 1.359 178.715 177.300 0.092 0.000 1.250 2 P CA 0.142 63.268 63.100 0.044 0.000 0.793 2 P CB 0.829 32.502 31.700 -0.045 0.000 1.011 3 A N 0.211 123.040 122.820 0.016 0.000 1.930 3 A HA 0.311 4.729 4.320 0.163 0.000 0.217 3 A C 0.978 178.564 177.584 0.004 0.000 1.175 3 A CA 1.723 53.772 52.037 0.020 0.000 0.627 3 A CB -0.758 18.223 19.000 -0.032 0.000 0.815 3 A HN 0.723 nan 8.150 nan 0.000 0.443 4 A N -2.148 120.571 122.820 -0.169 0.000 2.594 4 A HA 0.621 5.039 4.320 0.163 0.000 0.295 4 A C -1.212 176.046 177.584 -0.543 0.000 1.071 4 A CA 0.057 51.855 52.037 -0.398 0.000 0.685 4 A CB 1.342 20.184 19.000 -0.264 0.000 1.285 4 A HN 1.300 nan 8.150 nan 0.000 0.405 5 V N 1.125 120.583 119.914 -0.761 0.000 2.817 5 V HA 0.680 4.898 4.120 0.163 0.000 0.303 5 V C -2.269 173.523 176.094 -0.503 0.000 1.151 5 V CA -0.400 61.511 62.300 -0.649 0.000 0.929 5 V CB 2.052 33.439 31.823 -0.727 0.000 1.030 5 V HN 1.001 nan 8.190 nan 0.000 0.427 6 D N 4.891 125.041 120.400 -0.418 0.000 2.421 6 D HA 0.315 5.053 4.640 0.163 0.000 0.254 6 D C 0.294 176.459 176.300 -0.225 0.000 1.238 6 D CA -0.332 53.535 54.000 -0.221 0.000 0.919 6 D CB 1.127 41.848 40.800 -0.131 0.000 1.152 6 D HN 0.609 nan 8.370 nan 0.000 0.552 7 W N 2.558 123.868 121.300 0.016 0.000 2.421 7 W HA -0.046 4.717 4.660 0.172 0.000 0.270 7 W C 2.101 178.615 176.519 -0.009 0.000 1.233 7 W CA 0.137 57.497 57.345 0.024 0.000 1.226 7 W CB 0.166 29.666 29.460 0.067 0.000 1.121 7 W HN 0.314 nan 8.180 nan 0.000 0.579 8 R N -0.018 120.571 120.500 0.149 0.000 2.115 8 R HA -0.090 4.348 4.340 0.163 0.000 0.230 8 R C 2.329 178.636 176.300 0.011 0.000 1.111 8 R CA 1.261 57.397 56.100 0.060 0.000 0.976 8 R CB -0.745 29.545 30.300 -0.017 0.000 0.870 8 R HN 0.135 nan 8.270 nan 0.000 0.445 9 A N 1.149 123.958 122.820 -0.018 0.000 2.070 9 A HA -0.117 4.301 4.320 0.163 0.000 0.220 9 A C 1.682 179.264 177.584 -0.003 0.000 1.159 9 A CA 1.023 53.038 52.037 -0.036 0.000 0.656 9 A CB -0.147 18.805 19.000 -0.081 0.000 0.800 9 A HN 0.208 nan 8.150 nan 0.000 0.453 10 R N -1.247 119.279 120.500 0.043 0.000 2.388 10 R HA 0.247 4.685 4.340 0.163 0.000 0.247 10 R C 1.022 177.365 176.300 0.071 0.000 0.931 10 R CA 0.396 56.566 56.100 0.117 0.000 1.082 10 R CB -0.004 30.445 30.300 0.248 0.000 1.135 10 R HN 0.561 nan 8.270 nan 0.000 0.525 11 G N 1.156 109.936 108.800 -0.033 0.000 2.249 11 G HA2 -0.350 3.708 3.960 0.163 0.000 0.273 11 G HA3 -0.350 3.708 3.960 0.163 0.000 0.273 11 G C 0.639 175.173 174.900 -0.610 0.000 1.036 11 G CA 0.418 45.405 45.100 -0.189 0.000 0.824 11 G HN 0.465 nan 8.290 nan 0.000 0.504 12 A N -1.235 121.327 122.820 -0.431 0.000 2.308 12 A HA 0.658 5.076 4.320 0.163 0.000 0.217 12 A C 0.842 178.291 177.584 -0.226 0.000 1.216 12 A CA 0.982 52.663 52.037 -0.593 0.000 0.864 12 A CB 0.591 19.579 19.000 -0.020 0.000 0.902 12 A HN 1.000 nan 8.150 nan 0.000 0.499 13 V N 0.868 120.717 119.914 -0.107 0.000 2.604 13 V HA 0.434 4.652 4.120 0.163 0.000 0.305 13 V C 0.492 176.598 176.094 0.021 0.000 1.043 13 V CA -0.303 62.010 62.300 0.022 0.000 0.888 13 V CB 1.745 33.656 31.823 0.146 0.000 0.995 13 V HN 0.465 nan 8.190 nan 0.000 0.429 14 T N 1.503 116.085 114.554 0.046 0.000 2.847 14 T HA 0.749 5.197 4.350 0.163 0.000 0.279 14 T C 0.383 175.134 174.700 0.084 0.000 0.984 14 T CA -0.053 62.078 62.100 0.052 0.000 0.988 14 T CB 1.340 70.237 68.868 0.048 0.000 1.040 14 T HN 1.145 nan 8.240 nan 0.000 0.528 15 A N 1.005 123.873 122.820 0.079 0.000 2.448 15 A HA 0.483 4.901 4.320 0.163 0.000 0.239 15 A C 0.531 178.162 177.584 0.078 0.000 1.080 15 A CA -0.685 51.409 52.037 0.096 0.000 0.779 15 A CB -0.301 18.748 19.000 0.082 0.000 1.026 15 A HN 0.853 nan 8.150 nan 0.000 0.499 16 V N 2.378 122.339 119.914 0.079 0.000 2.655 16 V HA 0.095 4.313 4.120 0.163 0.000 0.300 16 V C 0.661 176.774 176.094 0.032 0.000 1.044 16 V CA 0.504 62.814 62.300 0.017 0.000 1.095 16 V CB 0.304 32.136 31.823 0.014 0.000 0.952 16 V HN 0.916 nan 8.190 nan 0.000 0.485 17 K N 2.499 122.908 120.400 0.015 0.000 2.280 17 K HA 0.547 4.965 4.320 0.163 0.000 0.234 17 K C -0.977 175.583 176.600 -0.066 0.000 1.028 17 K CA -0.920 55.390 56.287 0.039 0.000 0.882 17 K CB 1.210 33.820 32.500 0.183 0.000 1.194 17 K HN 0.632 nan 8.250 nan 0.000 0.458 18 D N 1.268 121.628 120.400 -0.067 0.000 2.492 18 D HA 0.044 4.782 4.640 0.163 0.000 0.248 18 D C 0.162 176.294 176.300 -0.281 0.000 1.101 18 D CA -0.340 53.586 54.000 -0.124 0.000 0.840 18 D CB 1.432 42.240 40.800 0.013 0.000 1.209 18 D HN 0.559 nan 8.370 nan 0.000 0.524 19 Q N 2.991 122.484 119.800 -0.510 0.000 2.424 19 Q HA 0.251 4.689 4.340 0.163 0.000 0.204 19 Q C 1.101 177.139 176.000 0.063 0.000 0.933 19 Q CA 0.257 55.751 55.803 -0.515 0.000 0.929 19 Q CB 0.216 28.468 28.738 -0.811 0.000 1.037 19 Q HN 0.545 nan 8.270 nan 0.000 0.511 20 G N 1.741 110.550 108.800 0.016 0.000 2.552 20 G HA2 -0.310 3.748 3.960 0.163 0.000 0.265 20 G HA3 -0.310 3.748 3.960 0.163 0.000 0.265 20 G C -0.014 174.873 174.900 -0.022 0.000 1.234 20 G CA 0.164 45.288 45.100 0.040 0.000 0.944 20 G HN 0.341 nan 8.290 nan 0.000 0.568 21 Q N -0.563 119.232 119.800 -0.009 0.000 2.291 21 Q HA 0.245 4.683 4.340 0.163 0.000 0.211 21 Q C 0.839 176.836 176.000 -0.005 0.000 0.925 21 Q CA 0.570 56.350 55.803 -0.038 0.000 0.949 21 Q CB -0.376 28.340 28.738 -0.037 0.000 1.015 21 Q HN 0.731 nan 8.270 nan 0.000 0.477 22 c N -0.099 118.528 118.600 0.044 0.000 2.329 22 c HA 0.697 5.365 4.570 0.163 0.000 0.329 22 c C 1.413 175.561 174.090 0.097 0.000 1.275 22 c CA -0.584 55.796 56.329 0.085 0.000 1.726 22 c CB 0.608 43.210 42.510 0.154 0.000 2.291 22 c HN 0.605 nan 8.230 nan 0.000 0.514 23 G N 4.067 112.930 108.800 0.105 0.000 3.392 23 G HA2 0.169 4.227 3.960 0.163 0.000 0.247 23 G HA3 0.169 4.227 3.960 0.163 0.000 0.247 23 G C 0.840 175.881 174.900 0.236 0.000 1.161 23 G CA 0.401 45.586 45.100 0.141 0.000 1.739 23 G HN 1.116 nan 8.290 nan 0.000 0.619 24 S N -0.970 114.832 115.700 0.170 0.000 2.685 24 S HA -0.021 4.547 4.470 0.163 0.000 0.240 24 S C 2.135 176.667 174.600 -0.114 0.000 0.967 24 S CA 0.058 58.258 58.200 0.001 0.000 1.009 24 S CB -0.967 62.289 63.200 0.094 0.000 0.776 24 S HN 0.689 nan 8.310 nan 0.000 0.467 25 C N 0.976 120.309 119.300 0.054 0.000 2.401 25 C HA -0.094 4.464 4.460 0.163 0.000 0.276 25 C C 2.718 177.652 174.990 -0.092 0.000 1.233 25 C CA 0.626 59.641 59.018 -0.005 0.000 1.753 25 C CB -2.013 25.775 27.740 0.081 0.000 2.029 25 C HN 0.896 nan 8.230 nan 0.000 0.478 26 W N 2.691 123.944 121.300 -0.078 0.000 2.342 26 W HA -0.044 4.696 4.660 0.133 0.000 0.297 26 W C 2.238 178.658 176.519 -0.166 0.000 1.213 26 W CA 1.566 58.819 57.345 -0.154 0.000 1.251 26 W CB -1.616 27.746 29.460 -0.163 0.000 1.136 26 W HN 0.502 nan 8.180 nan 0.000 0.526 27 A N 1.052 123.184 122.820 -1.147 0.000 1.873 27 A HA -0.092 4.326 4.320 0.163 0.000 0.215 27 A C 1.899 179.116 177.584 -0.612 0.000 1.186 27 A CA 1.616 52.974 52.037 -1.132 0.000 0.616 27 A CB -1.460 16.664 19.000 -1.459 0.000 0.823 27 A HN 0.195 nan 8.150 nan 0.000 0.442 28 F N 0.206 119.846 119.950 -0.517 0.000 2.216 28 F HA -0.125 4.498 4.527 0.159 0.000 0.300 28 F C 2.934 178.569 175.800 -0.276 0.000 1.085 28 F CA 1.427 59.209 58.000 -0.364 0.000 1.326 28 F CB -0.433 38.363 39.000 -0.340 0.000 1.027 28 F HN 0.271 nan 8.300 nan 0.000 0.497 29 S N -0.109 115.527 115.700 -0.106 0.000 2.345 29 S HA -0.138 4.430 4.470 0.163 0.000 0.220 29 S C 2.384 176.935 174.600 -0.082 0.000 1.031 29 S CA 1.130 59.265 58.200 -0.108 0.000 0.996 29 S CB -0.627 62.489 63.200 -0.141 0.000 0.882 29 S HN 0.276 nan 8.310 nan 0.000 0.445 30 A N 2.065 124.783 122.820 -0.170 0.000 1.883 30 A HA -0.034 4.384 4.320 0.163 0.000 0.217 30 A C 2.131 179.712 177.584 -0.005 0.000 1.186 30 A CA 1.680 53.605 52.037 -0.187 0.000 0.624 30 A CB -0.804 17.918 19.000 -0.464 0.000 0.822 30 A HN 0.572 nan 8.150 nan 0.000 0.444 31 I N -0.040 120.447 120.570 -0.140 0.000 2.252 31 I HA -0.163 4.105 4.170 0.163 0.000 0.245 31 I C 2.729 178.814 176.117 -0.054 0.000 1.102 31 I CA 1.468 62.691 61.300 -0.128 0.000 1.385 31 I CB -2.057 35.771 38.000 -0.287 0.000 1.064 31 I HN 0.356 nan 8.210 nan 0.000 0.414 32 G N 1.181 109.950 108.800 -0.053 0.000 2.442 32 G HA2 -0.333 3.725 3.960 0.163 0.000 0.219 32 G HA3 -0.333 3.725 3.960 0.163 0.000 0.219 32 G C 1.524 176.451 174.900 0.047 0.000 1.141 32 G CA 0.953 46.052 45.100 -0.002 0.000 0.763 32 G HN 0.483 nan 8.290 nan 0.000 0.554 33 N N 0.291 119.040 118.700 0.081 0.000 2.106 33 N HA -0.118 4.720 4.740 0.163 0.000 0.188 33 N C 2.305 177.886 175.510 0.119 0.000 1.029 33 N CA 1.608 54.732 53.050 0.124 0.000 0.848 33 N CB -0.130 38.491 38.487 0.224 0.000 1.007 33 N HN 0.184 nan 8.380 nan 0.000 0.423 34 V N 1.791 121.786 119.914 0.135 0.000 2.332 34 V HA -0.204 4.014 4.120 0.163 0.000 0.248 34 V C 2.182 178.355 176.094 0.131 0.000 1.055 34 V CA 1.752 64.118 62.300 0.110 0.000 1.038 34 V CB -0.680 31.184 31.823 0.068 0.000 0.651 34 V HN 0.353 nan 8.190 nan 0.000 0.450 35 E N -0.629 119.631 120.200 0.100 0.000 2.070 35 E HA -0.258 4.190 4.350 0.163 0.000 0.197 35 E C 2.276 179.008 176.600 0.220 0.000 1.004 35 E CA 1.936 58.425 56.400 0.148 0.000 0.805 35 E CB -0.341 29.409 29.700 0.083 0.000 0.744 35 E HN 0.637 nan 8.360 nan 0.000 0.451 36 C N 0.900 120.285 119.300 0.141 0.000 2.446 36 C HA -0.071 4.486 4.460 0.163 0.000 0.277 36 C C 2.593 177.663 174.990 0.133 0.000 1.275 36 C CA 0.249 59.331 59.018 0.107 0.000 1.727 36 C CB -0.613 27.131 27.740 0.006 0.000 2.010 36 C HN 0.433 nan 8.230 nan 0.000 0.486 37 Q N -0.502 119.373 119.800 0.125 0.000 2.124 37 Q HA -0.175 4.263 4.340 0.163 0.000 0.202 37 Q C 2.021 178.157 176.000 0.226 0.000 0.977 37 Q CA 1.269 57.143 55.803 0.117 0.000 0.850 37 Q CB -0.560 28.244 28.738 0.111 0.000 0.901 37 Q HN 0.881 nan 8.270 nan 0.000 0.429 38 W N 0.154 121.500 121.300 0.076 0.000 2.354 38 W HA -0.264 4.492 4.660 0.160 0.000 0.315 38 W C 1.948 178.586 176.519 0.198 0.000 1.206 38 W CA 1.079 58.484 57.345 0.101 0.000 1.290 38 W CB -0.460 29.034 29.460 0.057 0.000 1.152 38 W HN 0.153 nan 8.180 nan 0.000 0.489 39 F N 1.533 121.569 119.950 0.142 0.000 2.069 39 F HA -0.267 4.355 4.527 0.159 0.000 0.298 39 F C 2.259 178.020 175.800 -0.064 0.000 1.113 39 F CA 2.277 60.287 58.000 0.017 0.000 1.214 39 F CB -0.921 38.118 39.000 0.065 0.000 0.978 39 F HN -0.255 nan 8.300 nan 0.000 0.474 40 L N 0.084 121.336 121.223 0.048 0.000 2.265 40 L HA -0.150 4.288 4.340 0.163 0.000 0.215 40 L C 2.288 179.039 176.870 -0.199 0.000 1.117 40 L CA 0.824 55.601 54.840 -0.105 0.000 0.782 40 L CB -1.065 40.930 42.059 -0.106 0.000 0.914 40 L HN 0.291 nan 8.230 nan 0.000 0.441 41 A N -0.130 122.585 122.820 -0.176 0.000 2.276 41 A HA 0.357 4.775 4.320 0.163 0.000 0.212 41 A C 1.572 178.861 177.584 -0.492 0.000 1.230 41 A CA 0.597 52.515 52.037 -0.199 0.000 0.844 41 A CB -0.567 18.413 19.000 -0.033 0.000 0.860 41 A HN 0.503 nan 8.150 nan 0.000 0.486 42 G N -0.497 107.954 108.800 -0.583 0.000 2.149 42 G HA2 -0.178 3.880 3.960 0.163 0.000 0.235 42 G HA3 -0.178 3.880 3.960 0.163 0.000 0.235 42 G C -0.159 174.186 174.900 -0.924 0.000 1.018 42 G CA 0.203 44.878 45.100 -0.708 0.000 0.728 42 G HN 0.736 nan 8.290 nan 0.000 0.508 43 H N -0.660 118.032 119.070 -0.630 0.000 2.679 43 H HA 0.430 5.084 4.556 0.163 0.000 0.367 43 H C -2.503 172.647 175.328 -0.296 0.000 1.162 43 H CA -1.914 53.797 56.048 -0.562 0.000 1.181 43 H CB 1.887 30.957 29.762 -1.153 0.000 1.693 43 H HN 0.037 nan 8.280 nan 0.000 0.538 44 P HA -0.079 nan 4.420 nan 0.000 0.267 44 P C -0.066 177.468 177.300 0.391 0.000 1.200 44 P CA -0.421 62.807 63.100 0.213 0.000 0.772 44 P CB 0.578 32.389 31.700 0.184 0.000 0.855 45 L N 4.030 125.552 121.223 0.498 0.000 2.562 45 L HA 0.148 4.586 4.340 0.163 0.000 0.271 45 L C -0.312 176.723 176.870 0.275 0.000 1.167 45 L CA 1.421 56.496 54.840 0.391 0.000 0.917 45 L CB -0.756 41.393 42.059 0.150 0.000 1.187 45 L HN 0.328 nan 8.230 nan 0.000 0.482 46 T N 3.940 118.671 114.554 0.295 0.000 2.861 46 T HA 0.368 4.816 4.350 0.163 0.000 0.287 46 T C -0.276 174.499 174.700 0.126 0.000 1.003 46 T CA -0.706 61.518 62.100 0.208 0.000 0.977 46 T CB 0.996 70.007 68.868 0.239 0.000 0.996 46 T HN 0.460 nan 8.240 nan 0.000 0.448 47 N N 2.422 121.173 118.700 0.084 0.000 2.452 47 N HA 0.369 5.207 4.740 0.163 0.000 0.266 47 N C -0.399 175.117 175.510 0.010 0.000 1.175 47 N CA -0.021 53.053 53.050 0.040 0.000 0.945 47 N CB 0.235 38.747 38.487 0.040 0.000 1.063 47 N HN 0.467 nan 8.380 nan 0.000 0.472 48 L N -0.001 121.200 121.223 -0.037 0.000 2.376 48 L HA 0.500 4.938 4.340 0.163 0.000 0.267 48 L C 0.705 177.506 176.870 -0.115 0.000 1.035 48 L CA -0.962 53.832 54.840 -0.076 0.000 0.800 48 L CB 1.082 43.070 42.059 -0.118 0.000 1.290 48 L HN 0.365 nan 8.230 nan 0.000 0.462 49 S N -0.654 114.970 115.700 -0.127 0.000 2.438 49 S HA 0.189 4.757 4.470 0.163 0.000 0.293 49 S C 0.363 174.756 174.600 -0.345 0.000 1.141 49 S CA -0.495 57.593 58.200 -0.186 0.000 1.080 49 S CB 0.964 64.108 63.200 -0.093 0.000 0.978 49 S HN 0.591 nan 8.310 nan 0.000 0.479 50 E N 2.865 122.785 120.200 -0.467 0.000 2.190 50 E HA 0.003 4.451 4.350 0.163 0.000 0.191 50 E C 1.778 178.074 176.600 -0.508 0.000 0.978 50 E CA 0.385 56.388 56.400 -0.661 0.000 0.839 50 E CB -0.068 28.892 29.700 -1.234 0.000 0.787 50 E HN 0.656 nan 8.360 nan 0.000 0.473 51 Q N 0.506 120.080 119.800 -0.377 0.000 2.135 51 Q HA -0.136 4.302 4.340 0.163 0.000 0.204 51 Q C 2.017 177.544 176.000 -0.789 0.000 0.981 51 Q CA 1.507 57.040 55.803 -0.450 0.000 0.856 51 Q CB -0.191 28.306 28.738 -0.401 0.000 0.902 51 Q HN 0.378 nan 8.270 nan 0.000 0.425 52 M N -1.037 118.018 119.600 -0.908 0.000 2.082 52 M HA -0.226 4.352 4.480 0.163 0.000 0.258 52 M C 1.200 177.218 176.300 -0.470 0.000 1.069 52 M CA 1.510 56.393 55.300 -0.695 0.000 1.102 52 M CB -0.119 32.255 32.600 -0.377 0.000 1.336 52 M HN 0.360 nan 8.290 nan 0.000 0.404 53 L N -0.021 120.919 121.223 -0.472 0.000 2.005 53 L HA -0.120 4.318 4.340 0.163 0.000 0.207 53 L C 2.468 179.135 176.870 -0.337 0.000 1.072 53 L CA 1.299 55.856 54.840 -0.471 0.000 0.744 53 L CB -1.236 40.527 42.059 -0.494 0.000 0.895 53 L HN 0.188 nan 8.230 nan 0.000 0.433 54 V N -1.240 118.468 119.914 -0.343 0.000 2.287 54 V HA -0.300 3.918 4.120 0.163 0.000 0.248 54 V C 2.482 178.516 176.094 -0.100 0.000 1.053 54 V CA 2.029 64.246 62.300 -0.138 0.000 1.027 54 V CB -0.779 30.966 31.823 -0.129 0.000 0.646 54 V HN 0.415 nan 8.190 nan 0.000 0.447 55 S N -1.402 114.195 115.700 -0.173 0.000 2.388 55 S HA -0.117 4.451 4.470 0.163 0.000 0.223 55 S C 1.861 176.417 174.600 -0.073 0.000 1.034 55 S CA 1.523 59.675 58.200 -0.079 0.000 0.963 55 S CB -0.202 62.998 63.200 0.000 0.000 0.827 55 S HN 0.664 nan 8.310 nan 0.000 0.481 56 c N 1.071 119.575 118.600 -0.161 0.000 2.551 56 c HA 0.211 4.879 4.570 0.163 0.000 0.277 56 c C 1.025 174.791 174.090 -0.539 0.000 1.349 56 c CA -0.917 55.325 56.329 -0.144 0.000 1.750 56 c CB -0.827 41.761 42.510 0.130 0.000 2.058 56 c HN 0.448 nan 8.230 nan 0.000 0.518 57 D N 1.961 121.750 120.400 -1.018 0.000 2.385 57 D HA 0.015 4.753 4.640 0.163 0.000 0.260 57 D C 0.940 176.884 176.300 -0.593 0.000 1.326 57 D CA 0.372 53.528 54.000 -1.406 0.000 1.023 57 D CB 0.319 40.566 40.800 -0.921 0.000 1.083 57 D HN 0.212 nan 8.370 nan 0.000 0.517 58 K N 1.552 121.726 120.400 -0.377 0.000 2.487 58 K HA -0.001 4.417 4.320 0.163 0.000 0.192 58 K C 1.518 178.048 176.600 -0.117 0.000 1.027 58 K CA 0.297 56.500 56.287 -0.140 0.000 1.054 58 K CB -0.122 32.377 32.500 -0.002 0.000 0.824 58 K HN 0.466 nan 8.250 nan 0.000 0.510 59 T N -2.262 112.200 114.554 -0.153 0.000 3.107 59 T HA 0.105 4.553 4.350 0.163 0.000 0.249 59 T C 0.373 174.928 174.700 -0.241 0.000 1.096 59 T CA -0.111 61.920 62.100 -0.115 0.000 1.012 59 T CB 0.385 69.242 68.868 -0.018 0.000 0.977 59 T HN -0.133 nan 8.240 nan 0.000 0.527 60 D N 0.663 120.848 120.400 -0.357 0.000 2.553 60 D HA 0.493 5.231 4.640 0.163 0.000 0.249 60 D C -0.350 175.718 176.300 -0.386 0.000 1.062 60 D CA -0.722 52.942 54.000 -0.560 0.000 1.085 60 D CB 2.102 42.219 40.800 -1.139 0.000 1.350 60 D HN 0.029 nan 8.370 nan 0.000 0.575 61 S N -0.241 115.221 115.700 -0.397 0.000 2.581 61 S HA 0.423 4.991 4.470 0.163 0.000 0.245 61 S C 0.989 175.581 174.600 -0.013 0.000 1.115 61 S CA -0.089 58.008 58.200 -0.171 0.000 1.093 61 S CB 0.515 63.624 63.200 -0.151 0.000 0.853 61 S HN 0.744 nan 8.310 nan 0.000 0.479 62 G N 1.725 110.615 108.800 0.149 0.000 2.692 62 G HA2 -0.429 3.629 3.960 0.163 0.000 0.339 62 G HA3 -0.429 3.629 3.960 0.163 0.000 0.339 62 G C 1.152 176.271 174.900 0.365 0.000 1.226 62 G CA 0.837 46.139 45.100 0.335 0.000 0.979 62 G HN 0.574 nan 8.290 nan 0.000 0.549 63 c N 1.173 119.884 118.600 0.184 0.000 2.472 63 c HA 0.352 5.020 4.570 0.163 0.000 0.278 63 c C 2.861 177.026 174.090 0.125 0.000 1.447 63 c CA 1.277 57.699 56.329 0.155 0.000 1.773 63 c CB -0.967 41.591 42.510 0.080 0.000 1.793 63 c HN 0.552 nan 8.230 nan 0.000 0.544 64 S N -0.008 115.745 115.700 0.088 0.000 2.634 64 S HA 0.446 5.014 4.470 0.163 0.000 0.221 64 S C 0.842 175.446 174.600 0.006 0.000 0.952 64 S CA 0.745 58.963 58.200 0.030 0.000 0.930 64 S CB -0.103 63.090 63.200 -0.011 0.000 0.780 64 S HN 0.904 nan 8.310 nan 0.000 0.498 65 G N -0.322 108.520 108.800 0.069 0.000 2.541 65 G HA2 0.398 4.456 3.960 0.163 0.000 0.686 65 G HA3 0.398 4.456 3.960 0.163 0.000 0.686 65 G C -0.410 174.133 174.900 -0.595 0.000 1.286 65 G CA -0.578 44.484 45.100 -0.062 0.000 0.894 65 G HN 0.857 nan 8.290 nan 0.000 0.575 66 G N -1.575 106.661 108.800 -0.941 0.000 2.349 66 G HA2 0.654 4.712 3.960 0.163 0.000 0.294 66 G HA3 0.654 4.712 3.960 0.163 0.000 0.294 66 G C -1.507 172.928 174.900 -0.775 0.000 1.380 66 G CA -0.422 43.849 45.100 -1.381 0.000 0.811 66 G HN 1.280 nan 8.290 nan 0.000 0.519 67 L N 0.779 121.641 121.223 -0.603 0.000 2.341 67 L HA 0.377 4.815 4.340 0.163 0.000 0.278 67 L C 1.329 178.069 176.870 -0.217 0.000 1.005 67 L CA -0.979 53.690 54.840 -0.285 0.000 0.818 67 L CB 1.995 43.916 42.059 -0.230 0.000 1.259 67 L HN 0.596 nan 8.230 nan 0.000 0.418 68 M N 1.318 120.818 119.600 -0.167 0.000 2.149 68 M HA -0.171 4.407 4.480 0.163 0.000 0.261 68 M C 1.729 177.659 176.300 -0.616 0.000 1.064 68 M CA 1.722 56.793 55.300 -0.382 0.000 1.102 68 M CB -0.524 31.867 32.600 -0.348 0.000 1.369 68 M HN 0.563 nan 8.290 nan 0.000 0.408 69 N N 0.192 118.715 118.700 -0.295 0.000 2.166 69 N HA -0.115 4.723 4.740 0.163 0.000 0.186 69 N C 1.371 176.753 175.510 -0.214 0.000 1.019 69 N CA 1.075 53.998 53.050 -0.212 0.000 0.856 69 N CB -0.546 37.931 38.487 -0.018 0.000 0.993 69 N HN 0.385 nan 8.380 nan 0.000 0.426 70 N N 0.964 119.557 118.700 -0.179 0.000 2.171 70 N HA 0.003 4.841 4.740 0.163 0.000 0.184 70 N C 1.656 177.132 175.510 -0.057 0.000 1.021 70 N CA 1.065 54.048 53.050 -0.112 0.000 0.854 70 N CB -0.482 37.897 38.487 -0.179 0.000 0.994 70 N HN 0.204 nan 8.380 nan 0.000 0.426 71 A N 0.528 123.268 122.820 -0.135 0.000 1.883 71 A HA -0.127 4.291 4.320 0.163 0.000 0.217 71 A C 1.872 179.486 177.584 0.050 0.000 1.186 71 A CA 1.155 53.178 52.037 -0.023 0.000 0.624 71 A CB -0.899 18.067 19.000 -0.057 0.000 0.822 71 A HN 0.163 nan 8.150 nan 0.000 0.444 72 F N 0.248 120.170 119.950 -0.046 0.000 2.102 72 F HA -0.116 4.204 4.527 -0.345 0.000 0.298 72 F C 2.449 178.231 175.800 -0.029 0.000 1.105 72 F CA 1.435 59.373 58.000 -0.104 0.000 1.239 72 F CB -0.979 37.791 39.000 -0.383 0.000 0.991 72 F HN 0.342 nan 8.300 nan 0.000 0.474 73 E N -1.496 118.792 120.200 0.147 0.000 2.150 73 E HA -0.255 4.193 4.350 0.163 0.000 0.193 73 E C 2.022 178.706 176.600 0.140 0.000 0.985 73 E CA 1.137 57.628 56.400 0.152 0.000 0.814 73 E CB -0.466 29.316 29.700 0.136 0.000 0.752 73 E HN 0.572 nan 8.360 nan 0.000 0.466 74 W N 1.495 122.797 121.300 0.003 0.000 2.379 74 W HA -0.124 4.619 4.660 0.138 0.000 0.307 74 W C 1.752 178.267 176.519 -0.007 0.000 1.200 74 W CA 1.230 58.570 57.345 -0.007 0.000 1.297 74 W CB -0.197 29.251 29.460 -0.021 0.000 1.140 74 W HN -0.096 nan 8.180 nan 0.000 0.507 75 I N 0.104 120.757 120.570 0.139 0.000 2.118 75 I HA -0.385 3.883 4.170 0.163 0.000 0.241 75 I C 2.177 178.160 176.117 -0.223 0.000 1.070 75 I CA 1.797 63.039 61.300 -0.096 0.000 1.327 75 I CB -1.135 36.927 38.000 0.104 0.000 1.034 75 I HN -0.132 nan 8.210 nan 0.000 0.405 76 V N -0.001 119.862 119.914 -0.084 0.000 2.307 76 V HA -0.250 3.968 4.120 0.163 0.000 0.245 76 V C 1.576 177.594 176.094 -0.127 0.000 1.045 76 V CA 1.607 63.862 62.300 -0.075 0.000 1.024 76 V CB -0.611 31.219 31.823 0.012 0.000 0.651 76 V HN 0.476 nan 8.190 nan 0.000 0.449 77 Q N 0.139 119.858 119.800 -0.136 0.000 2.294 77 Q HA 0.250 4.688 4.340 0.163 0.000 0.256 77 Q C 1.066 176.925 176.000 -0.234 0.000 0.907 77 Q CA 0.393 56.114 55.803 -0.138 0.000 0.954 77 Q CB 0.100 28.800 28.738 -0.064 0.000 1.102 77 Q HN 0.618 nan 8.270 nan 0.000 0.429 78 G N -0.669 108.043 108.800 -0.147 0.000 3.829 78 G HA2 0.419 4.477 3.960 0.163 0.000 0.279 78 G HA3 0.419 4.477 3.960 0.163 0.000 0.279 78 G C -0.065 174.758 174.900 -0.130 0.000 1.008 78 G CA -0.103 44.931 45.100 -0.109 0.000 0.840 78 G HN 0.323 nan 8.290 nan 0.000 0.474 79 A N 0.226 122.947 122.820 -0.164 0.000 2.306 79 A HA 0.782 5.200 4.320 0.163 0.000 0.314 79 A C -0.799 176.619 177.584 -0.276 0.000 1.164 79 A CA -0.432 51.498 52.037 -0.177 0.000 0.822 79 A CB 1.712 20.665 19.000 -0.080 0.000 1.130 79 A HN 0.433 nan 8.150 nan 0.000 0.496 80 V N 3.124 122.868 119.914 -0.283 0.000 2.525 80 V HA 0.308 4.526 4.120 0.163 0.000 0.299 80 V C -1.147 174.825 176.094 -0.204 0.000 1.034 80 V CA -0.640 61.471 62.300 -0.316 0.000 0.863 80 V CB 0.838 32.509 31.823 -0.253 0.000 0.999 80 V HN 0.760 nan 8.190 nan 0.000 0.423 81 Y N 1.955 122.228 120.300 -0.045 0.000 2.357 81 Y HA 0.426 5.079 4.550 0.173 0.000 0.340 81 Y C 1.417 177.290 175.900 -0.044 0.000 1.260 81 Y CA -0.878 57.214 58.100 -0.015 0.000 1.425 81 Y CB 0.236 38.729 38.460 0.055 0.000 1.326 81 Y HN 0.768 nan 8.280 nan 0.000 0.580 82 T N -2.538 112.117 114.554 0.168 0.000 2.868 82 T HA 0.117 4.565 4.350 0.163 0.000 0.292 82 T C 0.997 175.758 174.700 0.101 0.000 1.028 82 T CA -0.520 61.631 62.100 0.084 0.000 1.059 82 T CB 0.955 69.871 68.868 0.081 0.000 0.991 82 T HN 0.817 nan 8.240 nan 0.000 0.531 83 E N 0.338 120.573 120.200 0.058 0.000 2.204 83 E HA -0.160 4.288 4.350 0.163 0.000 0.194 83 E C 1.203 177.862 176.600 0.097 0.000 0.989 83 E CA 0.971 57.407 56.400 0.060 0.000 0.824 83 E CB -0.016 29.697 29.700 0.021 0.000 0.756 83 E HN 0.684 nan 8.360 nan 0.000 0.477 84 D N -0.006 120.448 120.400 0.089 0.000 2.117 84 D HA -0.105 4.633 4.640 0.163 0.000 0.197 84 D C 1.936 178.296 176.300 0.099 0.000 0.987 84 D CA 1.172 55.224 54.000 0.086 0.000 0.829 84 D CB -0.083 40.760 40.800 0.072 0.000 0.961 84 D HN 0.103 nan 8.370 nan 0.000 0.460 85 S N -0.688 115.082 115.700 0.116 0.000 2.428 85 S HA -0.121 4.447 4.470 0.163 0.000 0.230 85 S C 0.569 175.286 174.600 0.196 0.000 1.014 85 S CA 0.333 58.614 58.200 0.135 0.000 0.957 85 S CB 0.193 63.469 63.200 0.128 0.000 0.784 85 S HN 0.233 nan 8.310 nan 0.000 0.499 86 Y N 1.726 122.046 120.300 0.033 0.000 2.513 86 Y HA 0.412 5.063 4.550 0.168 0.000 0.341 86 Y C -3.166 172.736 175.900 0.002 0.000 1.075 86 Y CA -3.602 54.472 58.100 -0.043 0.000 1.190 86 Y CB 0.249 38.581 38.460 -0.213 0.000 1.111 86 Y HN 0.010 nan 8.280 nan 0.000 0.644 87 P HA -0.025 nan 4.420 nan 0.000 0.268 87 P C -0.139 177.280 177.300 0.198 0.000 1.208 87 P CA 0.435 63.647 63.100 0.187 0.000 0.777 87 P CB 0.895 32.680 31.700 0.141 0.000 0.875 88 Y N 2.183 122.502 120.300 0.031 0.000 2.433 88 Y HA 0.050 4.698 4.550 0.163 0.000 0.411 88 Y C 1.571 177.498 175.900 0.045 0.000 1.383 88 Y CA 0.617 58.720 58.100 0.006 0.000 1.896 88 Y CB 0.338 38.814 38.460 0.026 0.000 1.750 88 Y HN 0.549 nan 8.280 nan 0.000 0.627 89 E N -1.159 119.018 120.200 -0.037 0.000 4.342 89 E HA -0.178 4.270 4.350 0.163 0.000 0.384 89 E C 0.790 177.375 176.600 -0.026 0.000 0.603 89 E CA 1.013 57.398 56.400 -0.027 0.000 1.479 89 E CB -1.808 27.874 29.700 -0.029 0.000 1.846 89 E HN 1.177 nan 8.360 nan 0.000 0.361 90 G N 0.906 109.690 108.800 -0.027 0.000 2.176 90 G HA2 -0.290 3.768 3.960 0.163 0.000 0.232 90 G HA3 -0.290 3.768 3.960 0.163 0.000 0.232 90 G C 0.319 175.207 174.900 -0.020 0.000 0.986 90 G CA 0.335 45.426 45.100 -0.014 0.000 0.643 90 G HN 0.502 nan 8.290 nan 0.000 0.522 91 I N -1.093 119.454 120.570 -0.039 0.000 2.433 91 I HA 0.820 5.088 4.170 0.163 0.000 0.292 91 I C -0.161 175.922 176.117 -0.057 0.000 1.001 91 I CA -1.048 60.231 61.300 -0.035 0.000 1.119 91 I CB 2.232 40.214 38.000 -0.029 0.000 1.289 91 I HN -0.057 nan 8.210 nan 0.000 0.438 92 S N 7.241 122.917 115.700 -0.040 0.000 2.438 92 S HA 0.490 5.058 4.470 0.163 0.000 0.293 92 S C -2.103 172.483 174.600 -0.023 0.000 1.141 92 S CA -0.963 57.208 58.200 -0.049 0.000 1.080 92 S CB 0.652 63.834 63.200 -0.029 0.000 0.978 92 S HN 0.617 nan 8.310 nan 0.000 0.479 93 P HA 0.326 nan 4.420 nan 0.000 0.274 93 P C -2.783 174.546 177.300 0.048 0.000 1.231 93 P CA -1.450 61.662 63.100 0.019 0.000 0.790 93 P CB -0.533 31.188 31.700 0.035 0.000 0.951 94 P HA -0.032 nan 4.420 nan 0.000 0.269 94 P C 0.016 177.389 177.300 0.122 0.000 1.217 94 P CA -0.183 62.957 63.100 0.067 0.000 0.783 94 P CB 0.203 31.934 31.700 0.052 0.000 0.898 95 c N 2.569 121.249 118.600 0.134 0.000 2.632 95 c HA 0.312 4.980 4.570 0.163 0.000 0.415 95 c C 0.419 174.638 174.090 0.213 0.000 1.332 95 c CA 0.193 56.653 56.329 0.218 0.000 1.874 95 c CB -1.541 41.084 42.510 0.192 0.000 2.596 95 c HN 0.677 nan 8.230 nan 0.000 0.590 96 T N 2.518 117.239 114.554 0.279 0.000 2.770 96 T HA 0.313 4.761 4.350 0.163 0.000 0.297 96 T C 0.962 175.800 174.700 0.230 0.000 0.997 96 T CA 0.039 62.238 62.100 0.165 0.000 0.949 96 T CB 1.123 70.016 68.868 0.042 0.000 0.941 96 T HN 0.835 nan 8.240 nan 0.000 0.457 97 T N 0.501 115.139 114.554 0.140 0.000 3.007 97 T HA 0.089 4.537 4.350 0.163 0.000 0.270 97 T C 1.028 175.748 174.700 0.033 0.000 1.107 97 T CA 0.532 62.719 62.100 0.146 0.000 1.118 97 T CB -0.368 68.562 68.868 0.104 0.000 0.889 97 T HN 0.862 nan 8.240 nan 0.000 0.506 98 S N -1.042 114.566 115.700 -0.153 0.000 2.732 98 S HA 0.639 5.207 4.470 0.163 0.000 0.293 98 S C 0.695 174.867 174.600 -0.714 0.000 1.159 98 S CA -0.273 57.738 58.200 -0.316 0.000 0.847 98 S CB 1.294 64.383 63.200 -0.184 0.000 1.169 98 S HN 1.177 nan 8.310 nan 0.000 0.501 99 G N 0.811 109.263 108.800 -0.579 0.000 2.149 99 G HA2 -0.061 3.997 3.960 0.163 0.000 0.235 99 G HA3 -0.061 3.997 3.960 0.163 0.000 0.235 99 G C -0.275 174.177 174.900 -0.747 0.000 1.018 99 G CA 0.283 45.027 45.100 -0.592 0.000 0.728 99 G HN 1.000 nan 8.290 nan 0.000 0.508 100 H N -0.766 118.098 119.070 -0.344 0.000 2.865 100 H HA 0.710 5.366 4.556 0.166 0.000 0.372 100 H C -0.340 174.808 175.328 -0.299 0.000 1.173 100 H CA -0.020 55.772 56.048 -0.425 0.000 1.147 100 H CB 1.745 30.950 29.762 -0.929 0.000 1.805 100 H HN 0.145 nan 8.280 nan 0.000 0.553 101 T N 1.607 116.149 114.554 -0.020 0.000 2.829 101 T HA 0.311 4.759 4.350 0.163 0.000 0.280 101 T C 0.345 175.130 174.700 0.142 0.000 0.999 101 T CA -0.877 61.246 62.100 0.038 0.000 0.983 101 T CB 1.533 70.428 68.868 0.045 0.000 0.968 101 T HN 0.473 nan 8.240 nan 0.000 0.446 102 V N 1.425 121.430 119.914 0.153 0.000 2.470 102 V HA 0.779 4.997 4.120 0.163 0.000 0.276 102 V C 0.632 176.737 176.094 0.019 0.000 1.040 102 V CA -0.394 61.998 62.300 0.154 0.000 1.008 102 V CB 0.193 32.074 31.823 0.096 0.000 0.990 102 V HN 0.942 nan 8.190 nan 0.000 0.477 106 T N -0.898 113.165 114.554 -0.819 0.000 2.912 106 T HA 0.774 5.222 4.350 0.163 0.000 0.299 106 T C -0.449 174.201 174.700 -0.082 0.000 1.052 106 T CA -0.062 61.872 62.100 -0.276 0.000 0.996 106 T CB 1.099 69.901 68.868 -0.110 0.000 1.070 106 T HN 1.915 nan 8.240 nan 0.000 0.465 107 I N -0.693 119.853 120.570 -0.040 0.000 2.730 107 I HA 0.672 4.940 4.170 0.163 0.000 0.298 107 I C 0.647 176.775 176.117 0.018 0.000 1.089 107 I CA -1.174 60.137 61.300 0.019 0.000 1.041 107 I CB 2.569 40.572 38.000 0.005 0.000 1.235 107 I HN 0.762 nan 8.210 nan 0.000 0.423 108 T N 0.312 114.886 114.554 0.032 0.000 3.060 108 T HA 0.651 5.099 4.350 0.163 0.000 0.249 108 T C 0.711 175.429 174.700 0.029 0.000 1.079 108 T CA 0.257 62.373 62.100 0.027 0.000 1.013 108 T CB 0.148 69.034 68.868 0.031 0.000 0.975 108 T HN 1.277 nan 8.240 nan 0.000 0.518 109 G N 0.751 109.573 108.800 0.035 0.000 2.399 109 G HA2 0.448 4.506 3.960 0.163 0.000 0.256 109 G HA3 0.448 4.506 3.960 0.163 0.000 0.256 109 G C -1.811 173.126 174.900 0.062 0.000 1.236 109 G CA -0.399 44.744 45.100 0.070 0.000 0.914 109 G HN 0.882 nan 8.290 nan 0.000 0.482 110 H N -1.787 117.223 119.070 -0.101 0.000 3.037 110 H HA 0.686 5.529 4.556 0.480 0.000 0.336 110 H C -1.404 173.862 175.328 -0.103 0.000 1.323 110 H CA -0.322 55.605 56.048 -0.201 0.000 1.159 110 H CB 1.241 30.789 29.762 -0.356 0.000 1.882 110 H HN 1.531 nan 8.280 nan 0.000 0.535 111 V N -0.717 119.070 119.914 -0.211 0.000 2.769 111 V HA 0.589 4.807 4.120 0.163 0.000 0.312 111 V C -0.225 175.757 176.094 -0.186 0.000 1.061 111 V CA -0.945 61.215 62.300 -0.233 0.000 0.931 111 V CB 2.043 33.789 31.823 -0.129 0.000 1.010 111 V HN 0.815 nan 8.190 nan 0.000 0.433 112 E N 4.059 124.160 120.200 -0.164 0.000 2.134 112 E HA 0.469 4.917 4.350 0.163 0.000 0.278 112 E C -1.069 175.419 176.600 -0.187 0.000 0.959 112 E CA -0.795 55.540 56.400 -0.109 0.000 0.783 112 E CB 1.761 31.437 29.700 -0.040 0.000 1.095 112 E HN 0.480 nan 8.360 nan 0.000 0.399 113 L N 4.704 125.779 121.223 -0.247 0.000 2.395 113 L HA 0.303 4.741 4.340 0.163 0.000 0.269 113 L C -1.707 175.082 176.870 -0.136 0.000 1.133 113 L CA -2.001 52.673 54.840 -0.277 0.000 0.812 113 L CB -0.379 41.454 42.059 -0.375 0.000 1.125 113 L HN 0.395 nan 8.230 nan 0.000 0.452 114 P HA 0.026 nan 4.420 nan 0.000 0.269 114 P C -0.853 176.434 177.300 -0.022 0.000 1.215 114 P CA -0.338 62.740 63.100 -0.037 0.000 0.780 114 P CB 0.445 32.139 31.700 -0.009 0.000 0.898 115 Q N 1.292 121.086 119.800 -0.009 0.000 3.159 115 Q HA 0.151 4.589 4.340 0.163 0.000 0.280 115 Q C -0.125 175.891 176.000 0.026 0.000 1.403 115 Q CA 0.445 56.250 55.803 0.003 0.000 0.957 115 Q CB -0.231 28.508 28.738 0.002 0.000 1.729 115 Q HN 0.381 nan 8.270 nan 0.000 0.551 116 D N 0.503 120.929 120.400 0.042 0.000 2.613 116 D HA 0.030 4.768 4.640 0.163 0.000 0.230 116 D C 0.066 176.434 176.300 0.114 0.000 1.365 116 D CA -0.122 53.919 54.000 0.068 0.000 0.976 116 D CB 1.125 41.957 40.800 0.053 0.000 1.415 116 D HN 0.218 nan 8.370 nan 0.000 0.589 117 E N 1.777 122.078 120.200 0.168 0.000 2.097 117 E HA -0.238 4.210 4.350 0.163 0.000 0.196 117 E C 1.887 178.630 176.600 0.238 0.000 1.000 117 E CA 1.661 58.254 56.400 0.321 0.000 0.804 117 E CB 0.173 30.099 29.700 0.377 0.000 0.740 117 E HN 0.557 nan 8.360 nan 0.000 0.454 118 A N 1.142 124.019 122.820 0.095 0.000 1.902 118 A HA -0.261 4.157 4.320 0.163 0.000 0.217 118 A C 2.053 179.682 177.584 0.074 0.000 1.181 118 A CA 1.506 53.556 52.037 0.023 0.000 0.623 118 A CB -0.420 18.582 19.000 0.003 0.000 0.818 118 A HN 0.195 nan 8.150 nan 0.000 0.443 119 Q N -0.624 119.237 119.800 0.102 0.000 2.119 119 Q HA -0.032 4.406 4.340 0.163 0.000 0.201 119 Q C 2.002 178.115 176.000 0.188 0.000 0.972 119 Q CA 1.307 57.185 55.803 0.126 0.000 0.847 119 Q CB -0.271 28.522 28.738 0.092 0.000 0.903 119 Q HN 0.742 nan 8.270 nan 0.000 0.433 120 I N 0.593 121.277 120.570 0.191 0.000 2.315 120 I HA -0.249 4.019 4.170 0.163 0.000 0.248 120 I C 2.396 178.741 176.117 0.381 0.000 1.117 120 I CA 0.867 62.300 61.300 0.221 0.000 1.404 120 I CB -0.378 37.704 38.000 0.136 0.000 1.071 120 I HN 0.152 nan 8.210 nan 0.000 0.419 121 A N 0.871 123.928 122.820 0.395 0.000 1.898 121 A HA -0.134 4.284 4.320 0.163 0.000 0.216 121 A C 2.570 180.342 177.584 0.313 0.000 1.181 121 A CA 1.757 53.971 52.037 0.296 0.000 0.620 121 A CB -0.806 17.990 19.000 -0.339 0.000 0.819 121 A HN 0.412 nan 8.150 nan 0.000 0.442 122 A N -1.712 121.246 122.820 0.231 0.000 1.908 122 A HA -0.192 4.226 4.320 0.163 0.000 0.218 122 A C 2.014 179.784 177.584 0.309 0.000 1.181 122 A CA 1.543 53.720 52.037 0.233 0.000 0.627 122 A CB -0.865 18.237 19.000 0.170 0.000 0.818 122 A HN 0.814 nan 8.150 nan 0.000 0.445 123 W N 0.113 121.514 121.300 0.167 0.000 2.379 123 W HA -0.078 4.703 4.660 0.201 0.000 0.307 123 W C 1.985 178.637 176.519 0.221 0.000 1.200 123 W CA 1.605 59.044 57.345 0.157 0.000 1.297 123 W CB -0.204 29.325 29.460 0.115 0.000 1.140 123 W HN 0.308 nan 8.180 nan 0.000 0.507 124 L N 0.808 122.436 121.223 0.674 0.000 2.079 124 L HA -0.163 4.275 4.340 0.163 0.000 0.210 124 L C 2.359 179.625 176.870 0.660 0.000 1.081 124 L CA 2.023 57.255 54.840 0.654 0.000 0.752 124 L CB -0.758 41.706 42.059 0.676 0.000 0.896 124 L HN 0.051 nan 8.230 nan 0.000 0.433 125 A N -1.190 121.956 122.820 0.543 0.000 2.019 125 A HA -0.100 4.318 4.320 0.163 0.000 0.219 125 A C 2.022 179.813 177.584 0.345 0.000 1.164 125 A CA 1.886 54.162 52.037 0.399 0.000 0.644 125 A CB -0.421 18.779 19.000 0.335 0.000 0.805 125 A HN 0.374 nan 8.150 nan 0.000 0.449 126 V N -0.645 119.410 119.914 0.235 0.000 2.806 126 V HA -0.055 4.163 4.120 0.163 0.000 0.239 126 V C 1.568 177.657 176.094 -0.007 0.000 1.113 126 V CA 1.560 63.921 62.300 0.101 0.000 1.137 126 V CB -0.630 31.165 31.823 -0.046 0.000 0.865 126 V HN 0.595 nan 8.190 nan 0.000 0.482 127 N N 0.144 118.662 118.700 -0.302 0.000 2.353 127 N HA 0.416 5.254 4.740 0.163 0.000 0.185 127 N C 0.697 175.948 175.510 -0.431 0.000 1.098 127 N CA 0.698 53.403 53.050 -0.575 0.000 0.872 127 N CB 0.780 38.359 38.487 -1.513 0.000 0.970 127 N HN 0.546 nan 8.380 nan 0.000 0.467 128 G N 0.717 109.345 108.800 -0.287 0.000 2.566 128 G HA2 -0.163 3.895 3.960 0.163 0.000 0.599 128 G HA3 -0.163 3.895 3.960 0.163 0.000 0.599 128 G C -2.876 171.910 174.900 -0.190 0.000 1.292 128 G CA -1.322 43.308 45.100 -0.783 0.000 0.922 128 G HN -0.122 nan 8.290 nan 0.000 0.514 129 P HA 0.313 nan 4.420 nan 0.000 0.263 129 P C 0.003 177.392 177.300 0.149 0.000 1.175 129 P CA 0.136 63.272 63.100 0.060 0.000 0.761 129 P CB 1.103 32.815 31.700 0.020 0.000 0.794 130 V N 3.074 123.086 119.914 0.162 0.000 2.680 130 V HA 0.752 4.970 4.120 0.163 0.000 0.309 130 V C -0.627 175.495 176.094 0.046 0.000 1.052 130 V CA -1.012 61.349 62.300 0.101 0.000 0.908 130 V CB 1.790 33.645 31.823 0.053 0.000 1.001 130 V HN 0.608 nan 8.190 nan 0.000 0.431 131 A N 5.894 128.749 122.820 0.059 0.000 2.328 131 A HA 0.757 5.175 4.320 0.163 0.000 0.284 131 A C -0.328 177.241 177.584 -0.026 0.000 1.160 131 A CA 0.182 52.242 52.037 0.040 0.000 0.818 131 A CB 0.680 19.760 19.000 0.133 0.000 1.087 131 A HN 1.931 nan 8.150 nan 0.000 0.504 132 V N -0.950 118.917 119.914 -0.078 0.000 3.049 132 V HA 0.936 5.154 4.120 0.163 0.000 0.309 132 V C -0.069 175.945 176.094 -0.133 0.000 1.148 132 V CA -0.496 61.738 62.300 -0.110 0.000 0.990 132 V CB 1.291 33.020 31.823 -0.158 0.000 1.039 132 V HN 1.662 nan 8.190 nan 0.000 0.430 133 A N 2.428 125.174 122.820 -0.122 0.000 2.312 133 A HA 1.005 5.423 4.320 0.163 0.000 0.326 133 A C -0.161 177.343 177.584 -0.134 0.000 1.172 133 A CA -0.077 51.878 52.037 -0.137 0.000 0.821 133 A CB 1.433 20.372 19.000 -0.102 0.000 1.166 133 A HN 2.370 nan 8.150 nan 0.000 0.493 134 V N -1.085 118.724 119.914 -0.176 0.000 3.182 134 V HA 0.662 4.880 4.120 0.163 0.000 0.308 134 V C -1.062 174.899 176.094 -0.221 0.000 1.240 134 V CA -0.957 61.235 62.300 -0.180 0.000 1.063 134 V CB 1.981 33.669 31.823 -0.224 0.000 1.076 134 V HN 0.761 nan 8.190 nan 0.000 0.446 135 D N 1.329 121.609 120.400 -0.199 0.000 2.359 135 D HA 0.709 5.447 4.640 0.163 0.000 0.230 135 D C 0.061 176.120 176.300 -0.402 0.000 1.118 135 D CA 0.391 54.278 54.000 -0.189 0.000 0.844 135 D CB 1.367 42.127 40.800 -0.067 0.000 1.059 135 D HN 1.112 nan 8.370 nan 0.000 0.493 140 S N -0.092 115.765 115.700 0.261 0.000 2.575 140 S HA 0.226 4.794 4.470 0.163 0.000 0.215 140 S C 0.767 175.692 174.600 0.542 0.000 0.966 140 S CA -0.125 58.281 58.200 0.344 0.000 0.911 140 S CB -0.764 62.616 63.200 0.299 0.000 0.780 140 S HN 0.575 nan 8.310 nan 0.000 0.514 141 W N 1.199 122.662 121.300 0.271 0.000 2.678 141 W HA 0.380 5.139 4.660 0.165 0.000 0.256 141 W C 1.814 178.732 176.519 0.664 0.000 1.280 141 W CA -0.587 57.038 57.345 0.467 0.000 1.345 141 W CB -0.760 28.947 29.460 0.411 0.000 1.118 141 W HN 0.312 nan 8.180 nan 0.000 0.629 142 M N -0.062 119.919 119.600 0.635 0.000 2.202 142 M HA -0.134 4.444 4.480 0.163 0.000 0.262 142 M C 1.888 178.429 176.300 0.403 0.000 1.063 142 M CA 1.961 57.537 55.300 0.461 0.000 1.097 142 M CB -1.124 31.601 32.600 0.208 0.000 1.382 142 M HN -0.005 nan 8.290 nan 0.000 0.413 143 T N -3.620 111.130 114.554 0.327 0.000 3.122 143 T HA 0.065 4.513 4.350 0.163 0.000 0.250 143 T C 0.263 175.039 174.700 0.127 0.000 1.067 143 T CA -0.413 61.800 62.100 0.189 0.000 0.966 143 T CB -0.747 68.198 68.868 0.129 0.000 1.002 143 T HN 0.242 nan 8.240 nan 0.000 0.542 144 Y N 2.538 122.868 120.300 0.050 0.000 2.605 144 Y HA 0.281 4.931 4.550 0.167 0.000 0.336 144 Y C 0.981 176.642 175.900 -0.398 0.000 1.111 144 Y CA 0.281 58.259 58.100 -0.203 0.000 1.422 144 Y CB 0.702 38.967 38.460 -0.326 0.000 1.193 144 Y HN 0.076 nan 8.280 nan 0.000 0.526 145 T N 3.369 117.431 114.554 -0.820 0.000 2.969 145 T HA 0.455 4.903 4.350 0.163 0.000 0.250 145 T C 0.340 174.537 174.700 -0.838 0.000 1.021 145 T CA 0.415 62.120 62.100 -0.659 0.000 1.003 145 T CB 0.339 68.992 68.868 -0.359 0.000 1.040 145 T HN 0.937 nan 8.240 nan 0.000 0.492 146 G N -0.595 107.432 108.800 -1.289 0.000 2.337 146 G HA2 0.499 4.557 3.960 0.163 0.000 0.298 146 G HA3 0.499 4.557 3.960 0.163 0.000 0.298 146 G C -0.311 174.225 174.900 -0.606 0.000 1.335 146 G CA -0.051 44.524 45.100 -0.875 0.000 0.875 146 G HN 0.795 nan 8.290 nan 0.000 0.579 147 G N -2.296 106.336 108.800 -0.280 0.000 2.829 147 G HA2 0.255 4.313 3.960 0.163 0.000 0.628 147 G HA3 0.255 4.313 3.960 0.163 0.000 0.628 147 G C -0.150 174.719 174.900 -0.051 0.000 1.412 147 G CA 0.004 45.009 45.100 -0.159 0.000 0.864 147 G HN 1.795 nan 8.290 nan 0.000 0.544 148 V N 2.275 122.150 119.914 -0.065 0.000 2.455 148 V HA 0.445 4.663 4.120 0.163 0.000 0.273 148 V C 1.313 177.441 176.094 0.056 0.000 1.045 148 V CA 0.552 62.836 62.300 -0.027 0.000 0.976 148 V CB 1.070 32.871 31.823 -0.035 0.000 0.993 148 V HN 0.860 nan 8.190 nan 0.000 0.475 152 S N 0.659 116.420 115.700 0.100 0.000 2.647 152 S HA 0.734 5.302 4.470 0.163 0.000 0.300 152 S C -0.999 173.681 174.600 0.135 0.000 1.129 152 S CA -0.695 57.568 58.200 0.104 0.000 1.029 152 S CB 1.889 65.139 63.200 0.084 0.000 1.007 152 S HN 0.655 nan 8.310 nan 0.000 0.484 153 c N 3.843 122.534 118.600 0.152 0.000 2.482 153 c HA 0.614 5.282 4.570 0.163 0.000 0.317 153 c C -0.229 173.959 174.090 0.162 0.000 1.197 153 c CA -0.411 56.036 56.329 0.198 0.000 1.432 153 c CB 0.381 43.047 42.510 0.259 0.000 2.062 153 c HN 0.727 nan 8.230 nan 0.000 0.471 154 V N 6.293 126.302 119.914 0.159 0.000 2.458 154 V HA 0.188 4.406 4.120 0.163 0.000 0.287 154 V C 0.521 176.671 176.094 0.094 0.000 1.009 154 V CA 0.850 63.216 62.300 0.110 0.000 1.091 154 V CB 0.653 32.535 31.823 0.099 0.000 0.960 154 V HN 0.941 nan 8.190 nan 0.000 0.476 155 S N 4.541 120.287 115.700 0.076 0.000 2.601 155 S HA 0.307 4.875 4.470 0.163 0.000 0.312 155 S C -0.268 174.355 174.600 0.038 0.000 1.107 155 S CA -0.592 57.644 58.200 0.060 0.000 1.129 155 S CB 1.155 64.399 63.200 0.073 0.000 0.982 155 S HN 0.794 nan 8.310 nan 0.000 0.469 156 Q N 3.206 123.001 119.800 -0.009 0.000 2.300 156 Q HA 0.194 4.632 4.340 0.163 0.000 0.280 156 Q C -0.715 175.263 176.000 -0.036 0.000 1.033 156 Q CA 0.250 56.041 55.803 -0.020 0.000 0.903 156 Q CB 0.186 28.912 28.738 -0.019 0.000 1.195 156 Q HN 0.619 nan 8.270 nan 0.000 0.386 157 L N 4.318 125.517 121.223 -0.041 0.000 2.410 157 L HA 0.153 4.591 4.340 0.163 0.000 0.273 157 L C 0.207 177.044 176.870 -0.054 0.000 1.152 157 L CA 0.306 55.111 54.840 -0.058 0.000 0.855 157 L CB 0.384 42.409 42.059 -0.056 0.000 1.129 157 L HN 0.900 nan 8.230 nan 0.000 0.463 158 D N -0.821 119.544 120.400 -0.058 0.000 2.530 158 D HA 0.094 4.832 4.640 0.163 0.000 0.290 158 D C -0.146 176.174 176.300 0.033 0.000 1.398 158 D CA -0.262 53.722 54.000 -0.026 0.000 0.848 158 D CB 0.073 40.852 40.800 -0.033 0.000 1.279 158 D HN 0.439 nan 8.370 nan 0.000 0.483 159 H N -0.341 118.631 119.070 -0.164 0.000 2.996 159 H HA 0.689 5.348 4.556 0.172 0.000 0.368 159 H C -0.853 174.361 175.328 -0.191 0.000 1.185 159 H CA -0.438 55.495 56.048 -0.190 0.000 1.160 159 H CB 2.212 31.764 29.762 -0.350 0.000 1.820 159 H HN 0.077 nan 8.280 nan 0.000 0.547 160 G N 2.273 110.703 108.800 -0.618 0.000 2.415 160 G HA2 0.588 4.646 3.960 0.163 0.000 0.327 160 G HA3 0.588 4.646 3.960 0.163 0.000 0.327 160 G C -0.996 173.495 174.900 -0.681 0.000 1.182 160 G CA -0.094 44.726 45.100 -0.467 0.000 0.924 160 G HN 0.758 nan 8.290 nan 0.000 0.470 161 V N -0.112 119.555 119.914 -0.412 0.000 3.165 161 V HA 0.826 5.044 4.120 0.163 0.000 0.309 161 V C -1.268 174.740 176.094 -0.142 0.000 1.267 161 V CA -1.329 60.790 62.300 -0.302 0.000 1.067 161 V CB 1.652 33.358 31.823 -0.195 0.000 1.082 161 V HN 0.732 nan 8.190 nan 0.000 0.451 162 L N 1.277 122.451 121.223 -0.081 0.000 2.341 162 L HA 0.740 5.178 4.340 0.163 0.000 0.278 162 L C -0.903 175.995 176.870 0.046 0.000 1.005 162 L CA -0.629 54.205 54.840 -0.010 0.000 0.818 162 L CB 1.376 43.440 42.059 0.009 0.000 1.259 162 L HN 0.773 nan 8.230 nan 0.000 0.418 163 L N 5.925 127.182 121.223 0.056 0.000 2.268 163 L HA 0.320 4.758 4.340 0.163 0.000 0.289 163 L C 0.703 177.717 176.870 0.240 0.000 1.064 163 L CA 0.181 55.081 54.840 0.100 0.000 0.824 163 L CB 1.334 43.362 42.059 -0.052 0.000 1.202 163 L HN 0.623 nan 8.230 nan 0.000 0.433 164 V N 1.791 121.901 119.914 0.327 0.000 3.644 164 V HA 0.772 4.990 4.120 0.163 0.000 0.267 164 V C 0.705 177.087 176.094 0.481 0.000 1.277 164 V CA 0.707 63.257 62.300 0.416 0.000 1.096 164 V CB -0.407 31.655 31.823 0.399 0.000 0.828 164 V HN 0.769 nan 8.190 nan 0.000 0.446 165 G N -0.193 108.880 108.800 0.455 0.000 2.340 165 G HA2 0.547 4.605 3.960 0.163 0.000 0.299 165 G HA3 0.547 4.605 3.960 0.163 0.000 0.299 165 G C -1.750 173.447 174.900 0.496 0.000 1.291 165 G CA -0.157 45.150 45.100 0.344 0.000 0.841 165 G HN 1.081 nan 8.290 nan 0.000 0.500 166 Y N -3.270 117.140 120.300 0.183 0.000 2.565 166 Y HA 0.692 5.339 4.550 0.161 0.000 0.330 166 Y C 1.138 176.897 175.900 -0.235 0.000 1.150 166 Y CA -0.195 57.899 58.100 -0.009 0.000 1.055 166 Y CB 0.978 39.330 38.460 -0.180 0.000 1.337 166 Y HN 1.838 nan 8.280 nan 0.000 0.457 167 A N 1.227 124.073 122.820 0.043 0.000 1.933 167 A HA -0.247 4.171 4.320 0.163 0.000 0.252 167 A C 0.573 178.178 177.584 0.034 0.000 2.192 167 A CA 2.673 54.730 52.037 0.032 0.000 0.766 167 A CB -1.428 17.595 19.000 0.038 0.000 0.834 167 A HN 0.924 nan 8.150 nan 0.000 0.553 168 V N 0.783 120.741 119.914 0.073 0.000 2.350 168 V HA 0.355 4.573 4.120 0.163 0.000 0.285 168 V C -2.550 173.597 176.094 0.090 0.000 1.014 168 V CA -1.644 60.701 62.300 0.075 0.000 0.831 168 V CB 1.482 33.364 31.823 0.098 0.000 1.000 168 V HN 0.161 nan 8.190 nan 0.000 0.433 169 P HA 0.156 nan 4.420 nan 0.000 0.264 169 P C -1.272 175.984 177.300 -0.073 0.000 1.183 169 P CA 0.429 63.442 63.100 -0.144 0.000 0.763 169 P CB 0.096 31.693 31.700 -0.171 0.000 0.807 170 Y N -0.108 120.142 120.300 -0.083 0.000 2.615 170 Y HA 0.729 5.376 4.550 0.161 0.000 0.341 170 Y C -1.299 174.600 175.900 -0.002 0.000 1.089 170 Y CA -1.740 56.338 58.100 -0.036 0.000 1.049 170 Y CB 0.705 39.194 38.460 0.048 0.000 1.296 170 Y HN 0.317 nan 8.280 nan 0.000 0.470 171 W N 1.594 123.127 121.300 0.388 0.000 2.516 171 W HA 0.754 5.522 4.660 0.180 0.000 0.343 171 W C -0.948 175.788 176.519 0.362 0.000 1.094 171 W CA -0.836 56.704 57.345 0.326 0.000 1.250 171 W CB 1.761 31.361 29.460 0.233 0.000 1.308 171 W HN 0.340 nan 8.180 nan 0.000 0.588 172 I N 4.091 125.032 120.570 0.619 0.000 2.355 172 I HA 0.344 4.612 4.170 0.163 0.000 0.288 172 I C -0.470 175.881 176.117 0.390 0.000 0.999 172 I CA -0.608 60.951 61.300 0.431 0.000 1.163 172 I CB 0.554 38.766 38.000 0.353 0.000 1.316 172 I HN 0.155 nan 8.210 nan 0.000 0.454 173 I N 6.255 127.016 120.570 0.318 0.000 2.433 173 I HA 0.332 4.600 4.170 0.163 0.000 0.292 173 I C -0.053 176.160 176.117 0.160 0.000 1.001 173 I CA -0.808 60.626 61.300 0.224 0.000 1.119 173 I CB 2.080 40.172 38.000 0.153 0.000 1.289 173 I HN 0.500 nan 8.210 nan 0.000 0.438 174 K N 5.111 125.513 120.400 0.003 0.000 2.248 174 K HA 0.288 4.706 4.320 0.163 0.000 0.281 174 K C -0.670 175.756 176.600 -0.290 0.000 1.054 174 K CA -0.392 55.644 56.287 -0.418 0.000 0.903 174 K CB 0.897 33.217 32.500 -0.300 0.000 1.077 174 K HN 0.498 nan 8.250 nan 0.000 0.474 175 N N 0.592 119.081 118.700 -0.352 0.000 2.563 175 N HA 0.246 5.084 4.740 0.163 0.000 0.288 175 N C -0.817 174.447 175.510 -0.409 0.000 1.246 175 N CA -0.574 52.234 53.050 -0.402 0.000 0.946 175 N CB 1.519 39.648 38.487 -0.597 0.000 1.213 175 N HN 0.502 nan 8.380 nan 0.000 0.578 176 S N -0.449 114.928 115.700 -0.538 0.000 2.668 176 S HA 0.288 4.856 4.470 0.163 0.000 0.244 176 S C -0.734 173.747 174.600 -0.199 0.000 1.140 176 S CA -0.651 57.299 58.200 -0.417 0.000 1.134 176 S CB -0.474 62.347 63.200 -0.631 0.000 0.954 176 S HN 0.517 nan 8.310 nan 0.000 0.490 177 W N 2.563 123.671 121.300 -0.320 0.000 2.390 177 W HA 0.442 5.201 4.660 0.166 0.000 0.397 177 W C 0.082 176.548 176.519 -0.088 0.000 0.839 177 W CA -0.979 56.196 57.345 -0.284 0.000 2.576 177 W CB -1.432 27.727 29.460 -0.501 0.000 1.346 177 W HN 0.357 nan 8.180 nan 0.000 0.708 178 T N -1.503 113.125 114.554 0.123 0.000 0.541 178 T HA -0.220 4.228 4.350 0.163 0.000 0.774 178 T C 1.130 175.947 174.700 0.195 0.000 0.992 178 T CA 1.059 63.238 62.100 0.131 0.000 4.077 178 T CB -0.562 68.382 68.868 0.128 0.000 2.303 178 T HN 0.252 nan 8.240 nan 0.000 0.398 179 T N -1.472 113.177 114.554 0.160 0.000 3.072 179 T HA -0.028 4.420 4.350 0.163 0.000 0.266 179 T C 1.597 176.408 174.700 0.185 0.000 1.127 179 T CA 1.407 63.612 62.100 0.176 0.000 1.107 179 T CB -0.140 68.808 68.868 0.135 0.000 0.910 179 T HN 0.690 nan 8.240 nan 0.000 0.513 180 Q N -0.560 119.354 119.800 0.190 0.000 2.297 180 Q HA 0.052 4.490 4.340 0.163 0.000 0.204 180 Q C 0.420 176.559 176.000 0.232 0.000 0.962 180 Q CA 0.391 56.296 55.803 0.170 0.000 0.879 180 Q CB 0.041 28.865 28.738 0.145 0.000 0.947 180 Q HN 0.760 nan 8.270 nan 0.000 0.462 181 W N 0.904 122.278 121.300 0.124 0.000 2.376 181 W HA 0.389 5.148 4.660 0.166 0.000 0.322 181 W C 0.833 177.457 176.519 0.175 0.000 1.160 181 W CA 0.887 58.336 57.345 0.173 0.000 1.218 181 W CB 0.528 30.156 29.460 0.280 0.000 1.205 181 W HN 0.328 nan 8.180 nan 0.000 0.559 182 G N 3.590 111.993 108.800 -0.661 0.000 2.574 182 G HA2 -0.343 3.715 3.960 0.163 0.000 0.282 182 G HA3 -0.343 3.715 3.960 0.163 0.000 0.282 182 G C -0.344 174.462 174.900 -0.156 0.000 1.257 182 G CA 0.208 44.961 45.100 -0.578 0.000 0.956 182 G HN 0.713 nan 8.290 nan 0.000 0.560 183 E N 2.047 122.250 120.200 0.006 0.000 1.892 183 E HA 0.387 4.835 4.350 0.163 0.000 0.271 183 E C 0.057 176.753 176.600 0.160 0.000 1.146 183 E CA 0.340 56.767 56.400 0.044 0.000 1.096 183 E CB -0.286 29.441 29.700 0.046 0.000 1.155 183 E HN 0.517 nan 8.360 nan 0.000 0.458 184 E N 0.835 121.120 120.200 0.141 0.000 2.271 184 E HA -0.280 4.168 4.350 0.163 0.000 0.223 184 E C 0.748 177.535 176.600 0.311 0.000 1.223 184 E CA 0.194 56.713 56.400 0.198 0.000 0.704 184 E CB -1.448 28.352 29.700 0.166 0.000 1.194 184 E HN 0.962 nan 8.360 nan 0.000 0.375 185 G N -1.408 107.578 108.800 0.310 0.000 2.179 185 G HA2 -0.367 3.691 3.960 0.163 0.000 0.260 185 G HA3 -0.367 3.691 3.960 0.163 0.000 0.260 185 G C -0.115 174.889 174.900 0.172 0.000 0.977 185 G CA 0.691 45.961 45.100 0.283 0.000 0.641 185 G HN 0.357 nan 8.290 nan 0.000 0.533 186 Y N -0.589 119.844 120.300 0.222 0.000 2.602 186 Y HA 0.818 5.467 4.550 0.164 0.000 0.330 186 Y C 0.501 176.436 175.900 0.059 0.000 1.114 186 Y CA -0.767 57.423 58.100 0.150 0.000 1.182 186 Y CB 1.702 40.211 38.460 0.082 0.000 1.305 186 Y HN 0.290 nan 8.280 nan 0.000 0.502 187 I N 0.958 121.577 120.570 0.082 0.000 2.752 187 I HA 0.523 4.791 4.170 0.163 0.000 0.295 187 I C -1.591 174.403 176.117 -0.204 0.000 1.219 187 I CA -0.834 60.235 61.300 -0.385 0.000 1.030 187 I CB 1.759 39.173 38.000 -0.976 0.000 1.259 187 I HN 0.620 nan 8.210 nan 0.000 0.423 188 R N 7.603 127.981 120.500 -0.204 0.000 2.437 188 R HA 0.653 5.091 4.340 0.163 0.000 0.310 188 R C -0.941 175.332 176.300 -0.045 0.000 0.955 188 R CA -0.668 55.386 56.100 -0.076 0.000 0.851 188 R CB 2.003 32.141 30.300 -0.271 0.000 1.161 188 R HN 0.611 nan 8.270 nan 0.000 0.446 189 I N -0.964 119.679 120.570 0.122 0.000 2.740 189 I HA 0.706 4.974 4.170 0.163 0.000 0.303 189 I C 0.002 176.285 176.117 0.276 0.000 1.044 189 I CA -1.255 60.147 61.300 0.169 0.000 1.064 189 I CB 2.081 40.211 38.000 0.216 0.000 1.249 189 I HN 0.547 nan 8.210 nan 0.000 0.433 190 A N 4.260 127.208 122.820 0.214 0.000 2.498 190 A HA 0.219 4.637 4.320 0.163 0.000 0.239 190 A C -0.006 177.679 177.584 0.168 0.000 1.068 190 A CA -0.045 52.099 52.037 0.177 0.000 0.766 190 A CB 0.218 19.295 19.000 0.128 0.000 1.003 190 A HN 0.849 nan 8.150 nan 0.000 0.497 191 K N 1.341 121.739 120.400 -0.003 0.000 2.164 191 K HA 0.543 4.961 4.320 0.163 0.000 0.258 191 K C 0.775 177.304 176.600 -0.118 0.000 0.951 191 K CA 0.210 56.365 56.287 -0.220 0.000 0.844 191 K CB 0.887 32.908 32.500 -0.799 0.000 1.099 191 K HN 1.530 nan 8.250 nan 0.000 0.435 192 G N 1.592 110.376 108.800 -0.027 0.000 2.218 192 G HA2 -0.242 3.816 3.960 0.163 0.000 0.216 192 G HA3 -0.242 3.816 3.960 0.163 0.000 0.216 192 G C -0.234 174.697 174.900 0.051 0.000 0.994 192 G CA 0.227 45.323 45.100 -0.006 0.000 0.637 192 G HN 0.844 nan 8.290 nan 0.000 0.505 199 Q N 0.370 120.290 119.800 0.199 0.000 2.300 199 Q HA 0.134 4.572 4.340 0.163 0.000 0.280 199 Q C 0.856 176.978 176.000 0.203 0.000 1.033 199 Q CA 0.612 56.535 55.803 0.200 0.000 0.903 199 Q CB 0.278 29.156 28.738 0.234 0.000 1.195 199 Q HN 0.601 nan 8.270 nan 0.000 0.386 200 c N 0.956 119.665 118.600 0.182 0.000 4.265 200 c HA -0.222 4.446 4.570 0.163 0.000 0.287 200 c C 1.030 175.165 174.090 0.074 0.000 1.451 200 c CA 0.307 56.728 56.329 0.153 0.000 1.966 200 c CB -2.875 39.796 42.510 0.268 0.000 1.302 200 c HN 1.005 nan 8.230 nan 0.000 0.794 201 L N -2.879 118.388 121.223 0.074 0.000 3.865 201 L HA -0.254 4.184 4.340 0.163 0.000 0.408 201 L C 1.466 178.346 176.870 0.017 0.000 1.209 201 L CA 0.603 55.467 54.840 0.040 0.000 0.940 201 L CB -1.720 40.347 42.059 0.012 0.000 1.971 201 L HN 0.537 nan 8.230 nan 0.000 0.899 202 V N 1.040 120.975 119.914 0.035 0.000 2.688 202 V HA -0.251 3.967 4.120 0.163 0.000 0.256 202 V C 2.304 178.351 176.094 -0.078 0.000 1.084 202 V CA 2.673 64.950 62.300 -0.039 0.000 1.103 202 V CB -0.244 31.540 31.823 -0.066 0.000 0.688 202 V HN 0.740 nan 8.190 nan 0.000 0.480 203 K N -1.615 118.780 120.400 -0.008 0.000 2.374 203 K HA 0.082 4.500 4.320 0.163 0.000 0.196 203 K C 1.559 178.148 176.600 -0.018 0.000 1.023 203 K CA 0.439 56.722 56.287 -0.008 0.000 1.103 203 K CB 0.183 32.717 32.500 0.056 0.000 0.848 203 K HN 0.281 nan 8.250 nan 0.000 0.528 204 E N 1.702 121.889 120.200 -0.021 0.000 2.072 204 E HA -0.025 4.423 4.350 0.163 0.000 0.191 204 E C 0.114 176.693 176.600 -0.034 0.000 0.985 204 E CA 1.056 57.442 56.400 -0.022 0.000 0.801 204 E CB 0.280 29.968 29.700 -0.020 0.000 0.750 204 E HN 0.249 nan 8.360 nan 0.000 0.452 205 E N -0.307 119.864 120.200 -0.049 0.000 3.374 205 E HA 0.410 4.858 4.350 0.163 0.000 0.223 205 E C -1.366 175.199 176.600 -0.058 0.000 1.210 205 E CA -0.253 56.118 56.400 -0.048 0.000 0.987 205 E CB 1.067 30.737 29.700 -0.049 0.000 1.322 205 E HN 0.083 nan 8.360 nan 0.000 0.404 206 A N 1.441 124.219 122.820 -0.070 0.000 2.305 206 A HA 0.764 5.182 4.320 0.163 0.000 0.322 206 A C 0.106 177.636 177.584 -0.091 0.000 1.187 206 A CA -0.399 51.581 52.037 -0.095 0.000 0.825 206 A CB 0.765 19.686 19.000 -0.132 0.000 1.164 206 A HN 0.393 nan 8.150 nan 0.000 0.498 207 S N 0.563 116.228 115.700 -0.058 0.000 2.588 207 S HA 0.817 5.385 4.470 0.163 0.000 0.269 207 S C -0.698 173.889 174.600 -0.021 0.000 1.157 207 S CA -0.248 57.936 58.200 -0.026 0.000 0.824 207 S CB 1.383 64.697 63.200 0.190 0.000 1.126 207 S HN 1.696 nan 8.310 nan 0.000 0.464 208 S N -0.173 115.441 115.700 -0.144 0.000 2.556 208 S HA 0.791 5.359 4.470 0.163 0.000 0.271 208 S C -0.540 173.817 174.600 -0.404 0.000 1.135 208 S CA -0.202 57.888 58.200 -0.185 0.000 0.858 208 S CB 1.333 64.492 63.200 -0.068 0.000 1.114 208 S HN 1.711 nan 8.310 nan 0.000 0.468 209 A N 2.148 124.615 122.820 -0.588 0.000 2.322 209 A HA 0.722 5.140 4.320 0.163 0.000 0.269 209 A C -0.650 176.852 177.584 -0.136 0.000 1.094 209 A CA -0.418 51.272 52.037 -0.579 0.000 0.807 209 A CB 0.531 19.202 19.000 -0.549 0.000 1.047 209 A HN 0.861 nan 8.150 nan 0.000 0.487 210 V N 2.873 122.746 119.914 -0.067 0.000 2.409 210 V HA 0.195 4.413 4.120 0.163 0.000 0.291 210 V C 1.033 177.155 176.094 0.046 0.000 1.020 210 V CA -0.390 61.926 62.300 0.027 0.000 0.848 210 V CB 1.202 33.046 31.823 0.035 0.000 0.990 210 V HN 0.777 nan 8.190 nan 0.000 0.430 211 V N 3.997 123.964 119.914 0.088 0.000 2.239 211 V HA 0.240 4.458 4.120 0.163 0.000 0.242 211 V C 1.346 177.511 176.094 0.118 0.000 1.038 211 V CA 2.029 64.420 62.300 0.151 0.000 1.002 211 V CB -1.042 30.920 31.823 0.232 0.000 0.641 211 V HN 1.336 nan 8.190 nan 0.000 0.449 212 G N 0.000 108.851 108.800 0.085 0.000 5.446 212 G HA2 0.000 4.058 3.960 0.163 0.000 0.244 212 G HA3 0.000 4.058 3.960 0.163 0.000 0.244 212 G CA 0.000 45.137 45.100 0.062 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925