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 3gtc_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.511 177.584 -0.122 0.000 1.274 4 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 4 A CB 0.000 18.943 19.000 -0.096 0.000 0.831 5 P HA 0.246 nan 4.420 nan 0.000 0.267 5 P C 0.723 177.954 177.300 -0.116 0.000 1.200 5 P CA -0.168 62.831 63.100 -0.169 0.000 0.772 5 P CB 0.557 32.109 31.700 -0.247 0.000 0.855 6 Q N 0.865 120.627 119.800 -0.063 0.000 2.170 6 Q HA -0.261 4.069 4.340 -0.017 0.000 0.203 6 Q C 1.939 177.914 176.000 -0.042 0.000 0.976 6 Q CA 1.387 57.176 55.803 -0.025 0.000 0.858 6 Q CB 0.023 28.752 28.738 -0.014 0.000 0.907 6 Q HN 0.514 nan 8.270 nan 0.000 0.433 7 Q N 0.176 119.919 119.800 -0.095 0.000 2.050 7 Q HA -0.190 4.140 4.340 -0.017 0.000 0.202 7 Q C 2.007 177.921 176.000 -0.143 0.000 0.980 7 Q CA 1.565 57.298 55.803 -0.118 0.000 0.840 7 Q CB -0.096 28.544 28.738 -0.163 0.000 0.898 7 Q HN 0.491 nan 8.270 nan 0.000 0.424 8 I N 0.738 121.181 120.570 -0.212 0.000 2.179 8 I HA -0.282 3.878 4.170 -0.017 0.000 0.242 8 I C 2.279 178.351 176.117 -0.075 0.000 1.088 8 I CA 1.390 62.574 61.300 -0.193 0.000 1.357 8 I CB -0.466 37.368 38.000 -0.277 0.000 1.051 8 I HN 0.354 nan 8.210 nan 0.000 0.409 9 N N 0.956 119.689 118.700 0.055 0.000 2.061 9 N HA -0.245 4.485 4.740 -0.017 0.000 0.193 9 N C 1.505 177.109 175.510 0.157 0.000 1.030 9 N CA 1.921 55.097 53.050 0.210 0.000 0.856 9 N CB 0.043 38.691 38.487 0.269 0.000 1.023 9 N HN 0.213 nan 8.380 nan 0.000 0.424 10 D N -0.152 120.290 120.400 0.070 0.000 2.123 10 D HA -0.104 4.526 4.640 -0.017 0.000 0.200 10 D C 1.858 178.169 176.300 0.019 0.000 0.976 10 D CA 0.554 54.591 54.000 0.062 0.000 0.831 10 D CB -0.308 40.507 40.800 0.025 0.000 0.974 10 D HN 0.329 nan 8.370 nan 0.000 0.469 11 I N 0.546 121.091 120.570 -0.041 0.000 2.315 11 I HA -0.192 3.968 4.170 -0.017 0.000 0.248 11 I C 2.112 178.170 176.117 -0.098 0.000 1.117 11 I CA 0.834 62.098 61.300 -0.060 0.000 1.404 11 I CB -0.122 37.833 38.000 -0.075 0.000 1.071 11 I HN -0.201 nan 8.210 nan 0.000 0.419 12 V N 0.382 120.171 119.914 -0.208 0.000 2.261 12 V HA -0.348 3.761 4.120 -0.017 0.000 0.246 12 V C 2.393 178.334 176.094 -0.256 0.000 1.047 12 V CA 2.513 64.593 62.300 -0.366 0.000 1.015 12 V CB -1.093 30.177 31.823 -0.923 0.000 0.642 12 V HN 0.492 nan 8.190 nan 0.000 0.446 13 H N -0.325 118.713 119.070 -0.053 0.000 2.389 13 H HA -0.047 4.499 4.556 -0.017 0.000 0.299 13 H C 2.497 177.842 175.328 0.029 0.000 1.081 13 H CA 1.402 57.502 56.048 0.087 0.000 1.345 13 H CB -0.054 29.786 29.762 0.130 0.000 1.393 13 H HN 0.268 nan 8.280 nan 0.000 0.520 14 R N -0.473 120.090 120.500 0.105 0.000 2.189 14 R HA -0.055 4.275 4.340 -0.017 0.000 0.223 14 R C 1.566 177.871 176.300 0.009 0.000 1.092 14 R CA 1.585 57.715 56.100 0.050 0.000 0.989 14 R CB 0.114 30.434 30.300 0.034 0.000 0.876 14 R HN 0.290 nan 8.270 nan 0.000 0.457 15 T N 0.386 114.925 114.554 -0.023 0.000 2.953 15 T HA 0.096 4.435 4.350 -0.017 0.000 0.247 15 T C 1.667 176.308 174.700 -0.099 0.000 1.029 15 T CA 0.392 62.468 62.100 -0.040 0.000 1.144 15 T CB 0.196 69.047 68.868 -0.028 0.000 0.870 15 T HN -0.014 nan 8.240 nan 0.000 0.446 16 I N 1.929 122.390 120.570 -0.182 0.000 2.406 16 I HA -0.043 4.117 4.170 -0.017 0.000 0.249 16 I C 2.545 178.417 176.117 -0.409 0.000 1.122 16 I CA 1.204 62.275 61.300 -0.382 0.000 1.431 16 I CB -1.777 35.781 38.000 -0.737 0.000 1.087 16 I HN 0.225 nan 8.210 nan 0.000 0.424 17 T N 2.354 116.769 114.554 -0.232 0.000 2.652 17 T HA -0.090 4.249 4.350 -0.017 0.000 0.267 17 T C -0.237 174.393 174.700 -0.117 0.000 1.039 17 T CA 1.782 63.800 62.100 -0.137 0.000 1.153 17 T CB -1.248 67.648 68.868 0.048 0.000 0.863 17 T HN 0.222 nan 8.240 nan 0.000 0.428 18 P HA -0.017 nan 4.420 nan 0.000 0.216 18 P C 1.650 178.892 177.300 -0.098 0.000 1.153 18 P CA 0.540 63.601 63.100 -0.065 0.000 0.848 18 P CB -0.180 31.498 31.700 -0.037 0.000 0.787 19 L N -0.561 120.581 121.223 -0.136 0.000 2.012 19 L HA -0.165 4.165 4.340 -0.017 0.000 0.210 19 L C 2.254 178.981 176.870 -0.238 0.000 1.073 19 L CA 1.849 56.587 54.840 -0.171 0.000 0.748 19 L CB -1.216 40.730 42.059 -0.189 0.000 0.891 19 L HN -0.143 nan 8.230 nan 0.000 0.431 20 I N -0.677 119.725 120.570 -0.280 0.000 2.208 20 I HA -0.309 3.851 4.170 -0.017 0.000 0.245 20 I C 2.448 178.471 176.117 -0.158 0.000 1.097 20 I CA 1.526 62.670 61.300 -0.260 0.000 1.363 20 I CB -0.316 37.510 38.000 -0.290 0.000 1.051 20 I HN 0.378 nan 8.210 nan 0.000 0.413 21 E N 0.356 120.486 120.200 -0.117 0.000 2.031 21 E HA -0.287 4.053 4.350 -0.017 0.000 0.193 21 E C 2.257 178.819 176.600 -0.063 0.000 0.994 21 E CA 1.392 57.752 56.400 -0.067 0.000 0.800 21 E CB -0.038 29.636 29.700 -0.044 0.000 0.752 21 E HN 0.448 nan 8.360 nan 0.000 0.447 22 Q N -0.183 119.575 119.800 -0.069 0.000 2.124 22 Q HA -0.127 4.202 4.340 -0.017 0.000 0.202 22 Q C 1.827 177.796 176.000 -0.052 0.000 0.977 22 Q CA 1.051 56.825 55.803 -0.049 0.000 0.850 22 Q CB 0.263 28.978 28.738 -0.038 0.000 0.901 22 Q HN 0.142 nan 8.270 nan 0.000 0.429 23 Q N -0.021 119.720 119.800 -0.097 0.000 2.319 23 Q HA 0.080 4.410 4.340 -0.017 0.000 0.202 23 Q C -0.373 175.578 176.000 -0.082 0.000 0.896 23 Q CA 0.199 55.945 55.803 -0.096 0.000 0.942 23 Q CB 0.697 29.297 28.738 -0.229 0.000 1.083 23 Q HN 0.282 nan 8.270 nan 0.000 0.510 24 K N 0.794 121.145 120.400 -0.081 0.000 3.096 24 K HA -0.177 4.133 4.320 -0.017 0.000 0.266 24 K C -0.495 176.069 176.600 -0.060 0.000 1.043 24 K CA 0.271 56.523 56.287 -0.057 0.000 0.758 24 K CB -2.034 30.446 32.500 -0.033 0.000 1.260 24 K HN 0.266 nan 8.250 nan 0.000 0.481 25 I N 1.088 121.598 120.570 -0.099 0.000 2.452 25 I HA 0.010 4.170 4.170 -0.017 0.000 0.287 25 I C -0.900 175.212 176.117 -0.008 0.000 1.079 25 I CA -1.995 59.261 61.300 -0.073 0.000 1.387 25 I CB 0.746 38.640 38.000 -0.178 0.000 1.404 25 I HN -0.000 nan 8.210 nan 0.000 0.522 26 P HA -0.001 nan 4.420 nan 0.000 0.217 26 P C 0.380 177.776 177.300 0.160 0.000 1.151 26 P CA 0.527 63.638 63.100 0.017 0.000 0.828 26 P CB 0.305 31.911 31.700 -0.156 0.000 0.788 27 G N -1.334 107.597 108.800 0.219 0.000 2.733 27 G HA2 0.676 4.626 3.960 -0.017 0.000 0.297 27 G HA3 0.676 4.626 3.960 -0.017 0.000 0.297 27 G C -1.929 173.215 174.900 0.406 0.000 1.422 27 G CA -0.365 44.930 45.100 0.324 0.000 0.942 27 G HN 0.028 nan 8.290 nan 0.000 0.510 28 M N 1.073 120.953 119.600 0.466 0.000 2.413 28 M HA 0.723 5.192 4.480 -0.017 0.000 0.287 28 M C -1.327 175.314 176.300 0.568 0.000 1.186 28 M CA -0.561 54.998 55.300 0.430 0.000 0.927 28 M CB 2.363 35.086 32.600 0.204 0.000 1.715 28 M HN 0.983 nan 8.290 nan 0.000 0.478 29 A N 3.274 126.291 122.820 0.329 0.000 2.371 29 A HA 0.863 5.172 4.320 -0.017 0.000 0.311 29 A C -1.726 176.058 177.584 0.335 0.000 1.068 29 A CA -0.612 51.633 52.037 0.346 0.000 0.744 29 A CB 1.662 20.790 19.000 0.214 0.000 1.239 29 A HN 0.604 nan 8.150 nan 0.000 0.435 30 V N 1.096 121.311 119.914 0.501 0.000 2.709 30 V HA 0.774 4.884 4.120 -0.017 0.000 0.308 30 V C 0.146 176.526 176.094 0.477 0.000 1.062 30 V CA -0.292 62.280 62.300 0.453 0.000 0.901 30 V CB 1.801 33.918 31.823 0.490 0.000 1.003 30 V HN 1.360 nan 8.190 nan 0.000 0.425 31 A N 4.147 127.181 122.820 0.356 0.000 2.331 31 A HA 0.866 5.176 4.320 -0.017 0.000 0.320 31 A C -0.923 176.785 177.584 0.208 0.000 1.138 31 A CA -0.543 51.651 52.037 0.261 0.000 0.790 31 A CB 1.567 20.703 19.000 0.227 0.000 1.206 31 A HN 0.661 nan 8.150 nan 0.000 0.470 32 V N 3.494 123.540 119.914 0.219 0.000 2.398 32 V HA 0.342 4.451 4.120 -0.017 0.000 0.286 32 V C -0.680 175.514 176.094 0.168 0.000 1.026 32 V CA -0.296 62.124 62.300 0.200 0.000 0.868 32 V CB 1.297 33.267 31.823 0.245 0.000 0.982 32 V HN 0.718 nan 8.190 nan 0.000 0.443 33 I N 5.845 126.480 120.570 0.108 0.000 2.312 33 I HA 0.359 4.518 4.170 -0.017 0.000 0.290 33 I C -0.673 175.544 176.117 0.166 0.000 1.008 33 I CA -0.222 61.120 61.300 0.070 0.000 1.226 33 I CB 0.717 38.694 38.000 -0.038 0.000 1.371 33 I HN 0.592 nan 8.210 nan 0.000 0.468 34 Y N 5.368 125.737 120.300 0.114 0.000 2.338 34 Y HA 0.353 4.893 4.550 -0.017 0.000 0.333 34 Y C 0.245 176.195 175.900 0.083 0.000 0.968 34 Y CA -0.911 57.247 58.100 0.096 0.000 1.123 34 Y CB 1.167 39.697 38.460 0.117 0.000 1.165 34 Y HN 0.674 nan 8.280 nan 0.000 0.452 35 Q N 4.614 124.104 119.800 -0.516 0.000 2.434 35 Q HA -0.264 4.066 4.340 -0.017 0.000 0.299 35 Q C 1.093 176.995 176.000 -0.163 0.000 1.286 35 Q CA 1.203 56.784 55.803 -0.369 0.000 0.872 35 Q CB -1.583 26.900 28.738 -0.424 0.000 1.193 35 Q HN 1.383 nan 8.270 nan 0.000 0.466 36 G N -0.665 108.055 108.800 -0.132 0.000 2.184 36 G HA2 -0.353 3.597 3.960 -0.017 0.000 0.264 36 G HA3 -0.353 3.597 3.960 -0.017 0.000 0.264 36 G C 0.003 174.844 174.900 -0.099 0.000 0.975 36 G CA 0.820 45.852 45.100 -0.114 0.000 0.642 36 G HN 0.325 nan 8.290 nan 0.000 0.536 37 K N 1.223 121.580 120.400 -0.072 0.000 2.270 37 K HA 0.568 4.878 4.320 -0.017 0.000 0.255 37 K C -2.602 173.808 176.600 -0.318 0.000 0.936 37 K CA -2.107 54.077 56.287 -0.172 0.000 0.809 37 K CB 2.862 35.273 32.500 -0.149 0.000 1.131 37 K HN 0.035 nan 8.250 nan 0.000 0.427 38 P HA 0.183 nan 4.420 nan 0.000 0.288 38 P C -1.480 175.166 177.300 -1.090 0.000 1.267 38 P CA -0.366 62.365 63.100 -0.615 0.000 0.815 38 P CB 0.543 31.925 31.700 -0.530 0.000 0.989 39 Y N 1.371 121.378 120.300 -0.488 0.000 2.373 39 Y HA 0.424 4.963 4.550 -0.017 0.000 0.336 39 Y C -0.079 175.472 175.900 -0.582 0.000 0.979 39 Y CA -0.613 57.206 58.100 -0.468 0.000 1.080 39 Y CB 1.622 39.992 38.460 -0.151 0.000 1.190 39 Y HN 0.279 nan 8.280 nan 0.000 0.446 40 Y N 2.576 122.723 120.300 -0.255 0.000 2.420 40 Y HA 0.699 5.239 4.550 -0.017 0.000 0.334 40 Y C -0.872 174.599 175.900 -0.715 0.000 1.094 40 Y CA -1.604 56.345 58.100 -0.251 0.000 1.126 40 Y CB 1.221 39.593 38.460 -0.147 0.000 1.217 40 Y HN 0.387 nan 8.280 nan 0.000 0.462 41 F N -0.035 119.979 119.950 0.107 0.000 2.581 41 F HA 0.622 5.138 4.527 -0.018 0.000 0.311 41 F C -0.379 175.221 175.800 -0.333 0.000 1.113 41 F CA -0.968 56.887 58.000 -0.241 0.000 0.935 41 F CB 2.387 41.166 39.000 -0.367 0.000 1.232 41 F HN 0.412 nan 8.300 nan 0.000 0.445 42 T N -1.497 112.796 114.554 -0.436 0.000 2.903 42 T HA 0.687 5.026 4.350 -0.017 0.000 0.299 42 T C -1.576 172.898 174.700 -0.377 0.000 1.093 42 T CA -0.786 61.210 62.100 -0.173 0.000 1.002 42 T CB 1.968 70.841 68.868 0.008 0.000 1.127 42 T HN 0.600 nan 8.240 nan 0.000 0.488 43 W N 0.254 121.643 121.300 0.149 0.000 3.127 43 W HA 0.505 5.154 4.660 -0.018 0.000 0.330 43 W C 0.773 177.326 176.519 0.056 0.000 1.187 43 W CA -0.234 57.171 57.345 0.100 0.000 1.198 43 W CB 1.749 31.276 29.460 0.111 0.000 1.408 43 W HN 1.394 nan 8.180 nan 0.000 0.529 44 G N 1.357 110.265 108.800 0.180 0.000 2.562 44 G HA2 -0.305 3.644 3.960 -0.017 0.000 0.250 44 G HA3 -0.305 3.644 3.960 -0.017 0.000 0.250 44 G C -1.747 173.030 174.900 -0.206 0.000 1.269 44 G CA -0.247 44.880 45.100 0.046 0.000 0.919 44 G HN 0.493 nan 8.290 nan 0.000 0.574 45 Y N 0.450 120.837 120.300 0.146 0.000 2.364 45 Y HA 0.603 5.144 4.550 -0.015 0.000 0.340 45 Y C 1.336 177.338 175.900 0.170 0.000 0.975 45 Y CA 0.186 58.361 58.100 0.125 0.000 1.089 45 Y CB 1.934 40.429 38.460 0.058 0.000 1.192 45 Y HN 0.848 nan 8.280 nan 0.000 0.454 46 A N 1.298 124.282 122.820 0.274 0.000 1.970 46 A HA -0.025 4.285 4.320 -0.017 0.000 0.216 46 A C 0.227 178.030 177.584 0.366 0.000 1.170 46 A CA 1.366 53.542 52.037 0.232 0.000 0.645 46 A CB 0.060 19.131 19.000 0.117 0.000 0.816 46 A HN 0.640 nan 8.150 nan 0.000 0.447 47 D N -1.329 119.312 120.400 0.402 0.000 2.602 47 D HA 0.407 5.037 4.640 -0.017 0.000 0.245 47 D C 0.574 177.047 176.300 0.288 0.000 1.325 47 D CA -0.458 53.798 54.000 0.427 0.000 0.952 47 D CB 0.862 41.896 40.800 0.390 0.000 1.317 47 D HN 0.105 nan 8.370 nan 0.000 0.577 48 I N 2.243 122.925 120.570 0.186 0.000 2.163 48 I HA -0.190 3.970 4.170 -0.017 0.000 0.240 48 I C 2.470 178.513 176.117 -0.124 0.000 1.081 48 I CA 1.177 62.402 61.300 -0.124 0.000 1.353 48 I CB -0.095 37.735 38.000 -0.284 0.000 1.054 48 I HN 0.474 nan 8.210 nan 0.000 0.407 49 A N 0.788 123.577 122.820 -0.051 0.000 1.908 49 A HA -0.224 4.085 4.320 -0.017 0.000 0.218 49 A C 2.158 179.723 177.584 -0.032 0.000 1.181 49 A CA 1.757 53.753 52.037 -0.067 0.000 0.627 49 A CB -0.437 18.508 19.000 -0.092 0.000 0.818 49 A HN 0.378 nan 8.150 nan 0.000 0.445 50 K N -1.016 119.399 120.400 0.025 0.000 2.404 50 K HA 0.135 4.445 4.320 -0.017 0.000 0.194 50 K C -0.347 176.311 176.600 0.097 0.000 1.023 50 K CA 0.206 56.530 56.287 0.061 0.000 1.094 50 K CB 0.193 32.751 32.500 0.097 0.000 0.841 50 K HN 0.459 nan 8.250 nan 0.000 0.523 51 K N 1.187 121.644 120.400 0.094 0.000 3.069 51 K HA -0.162 4.147 4.320 -0.017 0.000 0.267 51 K C -0.737 176.090 176.600 0.379 0.000 1.082 51 K CA 0.571 56.973 56.287 0.193 0.000 0.782 51 K CB -1.050 31.523 32.500 0.121 0.000 1.230 51 K HN 0.178 nan 8.250 nan 0.000 0.488 52 Q N 0.625 120.628 119.800 0.338 0.000 2.294 52 Q HA 0.226 4.555 4.340 -0.017 0.000 0.257 52 Q C -2.130 173.998 176.000 0.214 0.000 0.955 52 Q CA -1.825 54.122 55.803 0.240 0.000 0.936 52 Q CB 0.892 29.747 28.738 0.195 0.000 1.188 52 Q HN 0.126 nan 8.270 nan 0.000 0.420 53 P HA 0.124 nan 4.420 nan 0.000 0.276 53 P C -0.200 177.096 177.300 -0.006 0.000 1.244 53 P CA -0.453 62.563 63.100 -0.141 0.000 0.801 53 P CB 0.910 32.519 31.700 -0.151 0.000 1.006 54 V N 1.918 121.843 119.914 0.019 0.000 2.572 54 V HA 0.252 4.362 4.120 -0.017 0.000 0.291 54 V C 1.220 177.368 176.094 0.091 0.000 1.039 54 V CA 0.690 63.069 62.300 0.131 0.000 1.055 54 V CB 0.301 32.304 31.823 0.299 0.000 0.969 54 V HN 0.883 nan 8.190 nan 0.000 0.482 55 T N 1.354 115.966 114.554 0.097 0.000 2.831 55 T HA 0.356 4.696 4.350 -0.017 0.000 0.287 55 T C 0.441 175.171 174.700 0.050 0.000 1.070 55 T CA -0.729 61.396 62.100 0.041 0.000 1.010 55 T CB 1.671 70.540 68.868 0.002 0.000 1.264 55 T HN 0.434 nan 8.240 nan 0.000 0.532 56 Q N -0.408 119.366 119.800 -0.043 0.000 2.500 56 Q HA -0.030 4.300 4.340 -0.017 0.000 0.213 56 Q C 1.284 177.215 176.000 -0.115 0.000 0.974 56 Q CA 1.062 56.785 55.803 -0.133 0.000 0.918 56 Q CB -0.103 28.447 28.738 -0.313 0.000 0.980 56 Q HN 0.551 nan 8.270 nan 0.000 0.505 57 Q N -0.879 118.880 119.800 -0.068 0.000 2.282 57 Q HA 0.096 4.425 4.340 -0.017 0.000 0.206 57 Q C -0.184 175.823 176.000 0.011 0.000 0.878 57 Q CA 0.225 55.979 55.803 -0.080 0.000 0.944 57 Q CB 1.002 29.674 28.738 -0.110 0.000 1.100 57 Q HN 0.050 nan 8.270 nan 0.000 0.509 58 T N 1.347 115.944 114.554 0.072 0.000 2.888 58 T HA 0.194 4.533 4.350 -0.017 0.000 0.301 58 T C -0.011 174.752 174.700 0.106 0.000 1.001 58 T CA 0.049 62.184 62.100 0.059 0.000 1.147 58 T CB 0.245 69.128 68.868 0.025 0.000 0.931 58 T HN 0.150 nan 8.240 nan 0.000 0.541 59 L N 4.105 125.357 121.223 0.049 0.000 2.305 59 L HA 0.495 4.825 4.340 -0.017 0.000 0.281 59 L C -0.461 176.430 176.870 0.035 0.000 1.085 59 L CA -0.501 54.393 54.840 0.089 0.000 0.813 59 L CB 0.402 42.461 42.059 -0.000 0.000 1.157 59 L HN 0.538 nan 8.230 nan 0.000 0.436 60 F N 0.597 120.618 119.950 0.118 0.000 2.522 60 F HA 0.333 4.851 4.527 -0.016 0.000 0.324 60 F C 0.455 176.082 175.800 -0.288 0.000 1.077 60 F CA -0.860 57.187 58.000 0.078 0.000 0.944 60 F CB 1.465 40.633 39.000 0.280 0.000 1.175 60 F HN 0.397 nan 8.300 nan 0.000 0.468 61 E N 3.152 122.880 120.200 -0.786 0.000 2.299 61 E HA 0.105 4.445 4.350 -0.017 0.000 0.272 61 E C 0.583 177.119 176.600 -0.107 0.000 1.043 61 E CA 0.004 56.084 56.400 -0.533 0.000 0.895 61 E CB 0.710 29.943 29.700 -0.779 0.000 1.011 61 E HN 0.631 nan 8.360 nan 0.000 0.432 62 L N 2.972 124.209 121.223 0.023 0.000 2.313 62 L HA 0.003 4.333 4.340 -0.017 0.000 0.214 62 L C 1.514 178.486 176.870 0.171 0.000 1.119 62 L CA 0.601 55.521 54.840 0.133 0.000 0.809 62 L CB -0.895 41.248 42.059 0.140 0.000 0.933 62 L HN 0.911 nan 8.230 nan 0.000 0.449 63 G N 0.415 109.315 108.800 0.167 0.000 2.611 63 G HA2 -0.394 3.556 3.960 -0.017 0.000 0.301 63 G HA3 -0.394 3.556 3.960 -0.017 0.000 0.301 63 G C 0.840 175.889 174.900 0.247 0.000 1.233 63 G CA 0.438 45.671 45.100 0.221 0.000 0.993 63 G HN 0.225 nan 8.290 nan 0.000 0.553 64 S N 0.022 115.866 115.700 0.240 0.000 2.555 64 S HA 0.092 4.552 4.470 -0.017 0.000 0.230 64 S C 2.373 177.103 174.600 0.217 0.000 0.978 64 S CA 1.175 59.534 58.200 0.265 0.000 0.934 64 S CB 0.003 63.394 63.200 0.318 0.000 0.766 64 S HN 0.709 nan 8.310 nan 0.000 0.533 65 V N 1.830 121.856 119.914 0.187 0.000 2.568 65 V HA -0.172 3.938 4.120 -0.017 0.000 0.253 65 V C 2.194 178.390 176.094 0.170 0.000 1.072 65 V CA 1.557 63.942 62.300 0.142 0.000 1.084 65 V CB -0.935 30.992 31.823 0.174 0.000 0.676 65 V HN 0.461 nan 8.190 nan 0.000 0.469 66 S N -0.174 115.666 115.700 0.233 0.000 2.407 66 S HA -0.294 4.166 4.470 -0.017 0.000 0.235 66 S C 1.911 176.668 174.600 0.260 0.000 1.036 66 S CA 1.616 59.990 58.200 0.291 0.000 1.013 66 S CB -0.334 62.980 63.200 0.189 0.000 0.820 66 S HN 0.655 nan 8.310 nan 0.000 0.476 67 K N 0.791 121.298 120.400 0.178 0.000 2.209 67 K HA -0.106 4.204 4.320 -0.017 0.000 0.204 67 K C 2.498 179.131 176.600 0.055 0.000 1.048 67 K CA 1.574 57.950 56.287 0.148 0.000 0.940 67 K CB -0.500 32.109 32.500 0.182 0.000 0.729 67 K HN 0.653 nan 8.250 nan 0.000 0.451 68 T N -0.948 113.531 114.554 -0.125 0.000 2.746 68 T HA -0.134 4.206 4.350 -0.017 0.000 0.267 68 T C 1.759 176.467 174.700 0.015 0.000 1.039 68 T CA 0.942 62.798 62.100 -0.407 0.000 1.142 68 T CB -0.428 67.778 68.868 -1.103 0.000 0.866 68 T HN 0.016 nan 8.240 nan 0.000 0.444 69 F N 2.234 122.251 119.950 0.111 0.000 2.102 69 F HA 0.013 4.530 4.527 -0.017 0.000 0.298 69 F C 3.069 178.929 175.800 0.100 0.000 1.105 69 F CA 1.489 59.504 58.000 0.026 0.000 1.239 69 F CB -1.299 37.591 39.000 -0.184 0.000 0.991 69 F HN 0.136 nan 8.300 nan 0.000 0.474 70 T N -0.486 114.271 114.554 0.338 0.000 2.720 70 T HA -0.171 4.168 4.350 -0.017 0.000 0.268 70 T C 2.347 177.239 174.700 0.320 0.000 1.037 70 T CA 1.483 63.793 62.100 0.351 0.000 1.144 70 T CB -1.088 67.984 68.868 0.340 0.000 0.864 70 T HN 0.456 nan 8.240 nan 0.000 0.444 71 G N 0.788 109.748 108.800 0.267 0.000 2.418 71 G HA2 -0.154 3.796 3.960 -0.017 0.000 0.217 71 G HA3 -0.154 3.796 3.960 -0.017 0.000 0.217 71 G C 1.695 176.765 174.900 0.284 0.000 1.158 71 G CA 0.795 46.054 45.100 0.264 0.000 0.771 71 G HN 0.445 nan 8.290 nan 0.000 0.545 72 V N 0.556 120.649 119.914 0.297 0.000 2.379 72 V HA -0.081 4.029 4.120 -0.017 0.000 0.245 72 V C 2.651 178.870 176.094 0.208 0.000 1.044 72 V CA 1.442 63.924 62.300 0.304 0.000 1.036 72 V CB -0.348 31.761 31.823 0.477 0.000 0.664 72 V HN 0.339 nan 8.190 nan 0.000 0.453 73 L N 1.442 122.756 121.223 0.152 0.000 2.012 73 L HA -0.069 4.261 4.340 -0.017 0.000 0.210 73 L C 2.356 179.234 176.870 0.013 0.000 1.073 73 L CA 2.501 57.346 54.840 0.008 0.000 0.748 73 L CB -1.335 40.638 42.059 -0.144 0.000 0.891 73 L HN 0.280 nan 8.230 nan 0.000 0.431 74 G N -1.162 107.695 108.800 0.096 0.000 2.446 74 G HA2 -0.247 3.703 3.960 -0.017 0.000 0.217 74 G HA3 -0.247 3.703 3.960 -0.017 0.000 0.217 74 G C 1.537 176.541 174.900 0.173 0.000 1.168 74 G CA 0.653 45.826 45.100 0.122 0.000 0.771 74 G HN 0.609 nan 8.290 nan 0.000 0.551 75 G N 0.650 109.571 108.800 0.200 0.000 2.440 75 G HA2 -0.262 3.687 3.960 -0.017 0.000 0.218 75 G HA3 -0.262 3.687 3.960 -0.017 0.000 0.218 75 G C 1.463 176.424 174.900 0.102 0.000 1.154 75 G CA 1.436 46.633 45.100 0.162 0.000 0.767 75 G HN 0.514 nan 8.290 nan 0.000 0.552 76 D N 0.604 121.051 120.400 0.077 0.000 2.117 76 D HA 0.010 4.640 4.640 -0.017 0.000 0.197 76 D C 2.661 178.967 176.300 0.010 0.000 0.987 76 D CA 1.534 55.556 54.000 0.037 0.000 0.829 76 D CB -0.305 40.505 40.800 0.017 0.000 0.961 76 D HN 0.249 nan 8.370 nan 0.000 0.460 77 A N -0.002 122.812 122.820 -0.009 0.000 1.933 77 A HA -0.107 4.202 4.320 -0.017 0.000 0.218 77 A C 2.344 179.927 177.584 -0.002 0.000 1.175 77 A CA 1.222 53.237 52.037 -0.036 0.000 0.628 77 A CB -0.767 18.176 19.000 -0.095 0.000 0.814 77 A HN 0.395 nan 8.150 nan 0.000 0.444 78 I N -0.178 120.412 120.570 0.034 0.000 2.113 78 I HA -0.285 3.875 4.170 -0.017 0.000 0.238 78 I C 3.000 179.144 176.117 0.045 0.000 1.070 78 I CA 1.162 62.496 61.300 0.055 0.000 1.332 78 I CB -0.494 37.560 38.000 0.090 0.000 1.044 78 I HN 0.331 nan 8.210 nan 0.000 0.402 79 A N 0.815 123.661 122.820 0.044 0.000 1.948 79 A HA -0.248 4.062 4.320 -0.017 0.000 0.220 79 A C 2.340 179.937 177.584 0.020 0.000 1.177 79 A CA 1.794 53.851 52.037 0.033 0.000 0.636 79 A CB -0.723 18.297 19.000 0.032 0.000 0.815 79 A HN 0.372 nan 8.150 nan 0.000 0.449 80 R N -1.611 118.897 120.500 0.013 0.000 2.280 80 R HA 0.109 4.439 4.340 -0.017 0.000 0.207 80 R C 1.395 177.701 176.300 0.011 0.000 1.043 80 R CA 0.578 56.681 56.100 0.004 0.000 1.006 80 R CB -0.281 30.013 30.300 -0.010 0.000 0.885 80 R HN 0.774 nan 8.270 nan 0.000 0.467 81 G N 0.830 109.642 108.800 0.021 0.000 2.143 81 G HA2 -0.314 3.636 3.960 -0.017 0.000 0.248 81 G HA3 -0.314 3.636 3.960 -0.017 0.000 0.248 81 G C 0.495 175.418 174.900 0.037 0.000 0.991 81 G CA 0.581 45.700 45.100 0.030 0.000 0.689 81 G HN 0.453 nan 8.290 nan 0.000 0.522 82 E N -0.671 119.544 120.200 0.026 0.000 2.170 82 E HA 0.249 4.589 4.350 -0.017 0.000 0.191 82 E C 1.546 178.184 176.600 0.063 0.000 0.981 82 E CA 1.106 57.524 56.400 0.030 0.000 0.830 82 E CB 0.205 29.897 29.700 -0.014 0.000 0.775 82 E HN 0.903 nan 8.360 nan 0.000 0.470 83 I N -2.584 118.009 120.570 0.038 0.000 3.042 83 I HA 0.492 4.652 4.170 -0.017 0.000 0.310 83 I C -1.217 174.962 176.117 0.103 0.000 1.117 83 I CA -1.205 60.135 61.300 0.067 0.000 1.003 83 I CB 2.266 40.182 38.000 -0.140 0.000 1.228 83 I HN -0.359 nan 8.210 nan 0.000 0.443 84 K N 2.714 123.206 120.400 0.153 0.000 2.371 84 K HA 0.488 4.797 4.320 -0.017 0.000 0.251 84 K C 0.139 176.823 176.600 0.140 0.000 0.934 84 K CA -0.792 55.572 56.287 0.128 0.000 0.798 84 K CB 2.864 35.435 32.500 0.117 0.000 1.204 84 K HN 0.637 nan 8.250 nan 0.000 0.427 85 L N 1.035 122.321 121.223 0.105 0.000 2.265 85 L HA -0.185 4.145 4.340 -0.017 0.000 0.215 85 L C 2.028 178.930 176.870 0.053 0.000 1.117 85 L CA 1.420 56.300 54.840 0.067 0.000 0.782 85 L CB -0.306 41.743 42.059 -0.017 0.000 0.914 85 L HN 0.709 nan 8.230 nan 0.000 0.441 86 S N -2.579 113.162 115.700 0.068 0.000 2.522 86 S HA -0.020 4.440 4.470 -0.017 0.000 0.227 86 S C 0.582 175.244 174.600 0.103 0.000 0.986 86 S CA -0.238 58.000 58.200 0.064 0.000 0.929 86 S CB -0.396 62.839 63.200 0.058 0.000 0.769 86 S HN 0.230 nan 8.310 nan 0.000 0.529 87 D N 4.516 125.006 120.400 0.151 0.000 2.455 87 D HA 0.233 4.862 4.640 -0.017 0.000 0.241 87 D C -2.295 174.127 176.300 0.204 0.000 1.138 87 D CA -1.399 52.715 54.000 0.189 0.000 0.877 87 D CB 0.625 41.630 40.800 0.343 0.000 1.187 87 D HN 0.229 nan 8.370 nan 0.000 0.451 88 P HA 0.004 nan 4.420 nan 0.000 0.269 88 P C 0.627 178.065 177.300 0.231 0.000 1.209 88 P CA -0.198 63.016 63.100 0.191 0.000 0.776 88 P CB 0.672 32.454 31.700 0.137 0.000 0.876 89 T N 0.847 115.568 114.554 0.278 0.000 2.759 89 T HA -0.154 4.185 4.350 -0.017 0.000 0.269 89 T C 1.737 176.547 174.700 0.184 0.000 1.042 89 T CA 2.549 64.811 62.100 0.270 0.000 1.140 89 T CB -1.039 68.001 68.868 0.286 0.000 0.864 89 T HN 0.658 nan 8.240 nan 0.000 0.455 90 T N 0.463 115.087 114.554 0.118 0.000 2.962 90 T HA -0.020 4.320 4.350 -0.017 0.000 0.270 90 T C 1.784 176.483 174.700 -0.000 0.000 1.088 90 T CA 1.096 63.218 62.100 0.038 0.000 1.127 90 T CB -0.272 68.614 68.868 0.029 0.000 0.883 90 T HN 0.391 nan 8.240 nan 0.000 0.493 91 K N 0.254 120.613 120.400 -0.068 0.000 2.160 91 K HA -0.158 4.152 4.320 -0.017 0.000 0.206 91 K C 1.316 177.645 176.600 -0.452 0.000 1.047 91 K CA 1.561 57.662 56.287 -0.311 0.000 0.930 91 K CB -0.244 31.946 32.500 -0.516 0.000 0.720 91 K HN 0.600 nan 8.250 nan 0.000 0.450 92 Y N -2.903 117.435 120.300 0.064 0.000 2.442 92 Y HA 0.104 4.643 4.550 -0.017 0.000 0.250 92 Y C 0.204 176.165 175.900 0.103 0.000 1.113 92 Y CA -0.651 57.476 58.100 0.045 0.000 1.273 92 Y CB 0.701 39.164 38.460 0.004 0.000 1.138 92 Y HN 0.114 nan 8.280 nan 0.000 0.522 93 W N 2.445 123.743 121.300 -0.005 0.000 2.387 93 W HA 0.404 5.053 4.660 -0.018 0.000 0.285 93 W C -2.614 173.849 176.519 -0.094 0.000 1.011 93 W CA -3.713 53.590 57.345 -0.070 0.000 1.576 93 W CB 0.990 30.363 29.460 -0.145 0.000 1.540 93 W HN -0.112 nan 8.180 nan 0.000 0.383 94 P HA -0.189 nan 4.420 nan 0.000 0.219 94 P C 1.000 178.258 177.300 -0.070 0.000 1.146 94 P CA 1.790 64.900 63.100 0.017 0.000 0.808 94 P CB 0.511 32.233 31.700 0.036 0.000 0.779 95 E N -1.186 118.949 120.200 -0.108 0.000 2.478 95 E HA -0.035 4.305 4.350 -0.017 0.000 0.198 95 E C 0.464 176.794 176.600 -0.451 0.000 1.046 95 E CA 0.232 56.499 56.400 -0.221 0.000 0.870 95 E CB -0.689 28.940 29.700 -0.119 0.000 0.818 95 E HN 0.099 nan 8.360 nan 0.000 0.527 96 L N 1.669 122.509 121.223 -0.639 0.000 2.391 96 L HA 0.078 4.408 4.340 -0.017 0.000 0.249 96 L C 0.971 177.652 176.870 -0.316 0.000 1.308 96 L CA 0.493 54.910 54.840 -0.704 0.000 1.209 96 L CB -0.605 40.849 42.059 -1.008 0.000 1.401 96 L HN 0.076 nan 8.230 nan 0.000 0.416 97 T N -1.691 112.755 114.554 -0.181 0.000 3.065 97 T HA 0.287 4.626 4.350 -0.017 0.000 0.252 97 T C 0.957 175.678 174.700 0.035 0.000 1.099 97 T CA 0.252 62.322 62.100 -0.051 0.000 1.063 97 T CB 0.016 68.856 68.868 -0.047 0.000 0.948 97 T HN 0.451 nan 8.240 nan 0.000 0.506 98 A N 1.701 124.570 122.820 0.081 0.000 2.540 98 A HA 0.278 4.588 4.320 -0.017 0.000 0.239 98 A C 1.248 178.950 177.584 0.196 0.000 1.061 98 A CA -0.232 51.892 52.037 0.145 0.000 0.758 98 A CB 0.153 19.270 19.000 0.195 0.000 0.991 98 A HN 0.465 nan 8.150 nan 0.000 0.502 99 K N 0.839 121.294 120.400 0.091 0.000 2.439 99 K HA -0.122 4.187 4.320 -0.017 0.000 0.197 99 K C 2.004 178.624 176.600 0.033 0.000 1.041 99 K CA 1.062 57.388 56.287 0.065 0.000 0.970 99 K CB 0.113 32.625 32.500 0.020 0.000 0.773 99 K HN 0.902 nan 8.250 nan 0.000 0.479 100 Q N -0.155 119.626 119.800 -0.031 0.000 2.291 100 Q HA -0.187 4.142 4.340 -0.017 0.000 0.206 100 Q C 1.005 176.885 176.000 -0.200 0.000 0.976 100 Q CA 1.292 56.976 55.803 -0.198 0.000 0.875 100 Q CB -0.408 28.079 28.738 -0.418 0.000 0.927 100 Q HN 0.461 nan 8.270 nan 0.000 0.450 101 W N 2.129 123.472 121.300 0.071 0.000 2.905 101 W HA 0.152 4.801 4.660 -0.018 0.000 0.251 101 W C 0.170 176.742 176.519 0.089 0.000 1.305 101 W CA -0.384 57.027 57.345 0.110 0.000 1.465 101 W CB -0.029 29.478 29.460 0.079 0.000 1.122 101 W HN 0.090 nan 8.180 nan 0.000 0.659 102 N N 0.747 119.574 118.700 0.212 0.000 2.440 102 N HA 0.220 4.950 4.740 -0.017 0.000 0.265 102 N C 1.074 176.662 175.510 0.130 0.000 1.239 102 N CA 0.832 53.972 53.050 0.150 0.000 0.909 102 N CB 0.323 38.865 38.487 0.092 0.000 1.066 102 N HN 0.199 nan 8.380 nan 0.000 0.474 103 G N 2.340 111.238 108.800 0.163 0.000 2.175 103 G HA2 -0.276 3.674 3.960 -0.017 0.000 0.244 103 G HA3 -0.276 3.674 3.960 -0.017 0.000 0.244 103 G C 0.122 175.173 174.900 0.251 0.000 0.982 103 G CA -0.446 44.760 45.100 0.177 0.000 0.641 103 G HN 0.550 nan 8.290 nan 0.000 0.527 104 I N 2.948 123.686 120.570 0.280 0.000 2.301 104 I HA 0.383 4.543 4.170 -0.017 0.000 0.292 104 I C 1.181 177.582 176.117 0.473 0.000 1.046 104 I CA 0.126 61.661 61.300 0.390 0.000 1.282 104 I CB 1.058 39.245 38.000 0.311 0.000 1.409 104 I HN 0.300 nan 8.210 nan 0.000 0.484 105 T N 2.946 117.829 114.554 0.548 0.000 2.923 105 T HA 0.443 4.783 4.350 -0.017 0.000 0.281 105 T C 1.209 176.048 174.700 0.231 0.000 0.995 105 T CA -0.851 61.414 62.100 0.276 0.000 0.985 105 T CB 1.466 70.380 68.868 0.076 0.000 1.114 105 T HN 0.407 nan 8.240 nan 0.000 0.548 106 L N 0.299 121.643 121.223 0.202 0.000 2.131 106 L HA -0.011 4.319 4.340 -0.017 0.000 0.210 106 L C 2.524 179.407 176.870 0.022 0.000 1.092 106 L CA 0.806 55.782 54.840 0.228 0.000 0.759 106 L CB -0.732 41.512 42.059 0.308 0.000 0.903 106 L HN 0.607 nan 8.230 nan 0.000 0.435 107 L N -0.280 120.894 121.223 -0.082 0.000 2.012 107 L HA -0.267 4.063 4.340 -0.017 0.000 0.210 107 L C 2.393 179.194 176.870 -0.116 0.000 1.073 107 L CA 1.995 56.708 54.840 -0.213 0.000 0.748 107 L CB -0.624 41.314 42.059 -0.201 0.000 0.891 107 L HN 0.233 nan 8.230 nan 0.000 0.431 108 H N -1.108 118.014 119.070 0.087 0.000 2.352 108 H HA -0.160 4.386 4.556 -0.017 0.000 0.299 108 H C 2.257 177.570 175.328 -0.025 0.000 1.097 108 H CA 1.802 57.889 56.048 0.064 0.000 1.311 108 H CB -0.173 29.654 29.762 0.108 0.000 1.377 108 H HN 0.314 nan 8.280 nan 0.000 0.504 109 L N 0.053 121.353 121.223 0.129 0.000 2.017 109 L HA -0.177 4.153 4.340 -0.017 0.000 0.208 109 L C 2.820 179.607 176.870 -0.139 0.000 1.073 109 L CA 0.850 55.735 54.840 0.075 0.000 0.745 109 L CB -0.514 41.666 42.059 0.201 0.000 0.894 109 L HN 0.360 nan 8.230 nan 0.000 0.432 110 A N -0.261 122.295 122.820 -0.440 0.000 1.972 110 A HA -0.174 4.136 4.320 -0.017 0.000 0.219 110 A C 2.081 179.236 177.584 -0.714 0.000 1.169 110 A CA 2.116 53.641 52.037 -0.853 0.000 0.635 110 A CB -0.673 17.406 19.000 -1.535 0.000 0.810 110 A HN 0.529 nan 8.150 nan 0.000 0.446 111 T N -6.472 107.769 114.554 -0.521 0.000 3.129 111 T HA 0.330 4.669 4.350 -0.017 0.000 0.267 111 T C 0.200 174.652 174.700 -0.413 0.000 1.018 111 T CA 0.209 62.025 62.100 -0.475 0.000 0.903 111 T CB -0.493 68.380 68.868 0.008 0.000 1.067 111 T HN 0.685 nan 8.240 nan 0.000 0.549 112 Y N 0.941 121.207 120.300 -0.056 0.000 4.272 112 Y HA -0.249 4.290 4.550 -0.017 0.000 0.232 112 Y C 1.150 176.993 175.900 -0.095 0.000 1.149 112 Y CA 0.499 58.566 58.100 -0.055 0.000 1.961 112 Y CB -3.164 35.279 38.460 -0.030 0.000 1.611 112 Y HN 0.611 nan 8.280 nan 0.000 0.682 113 T N -4.460 110.060 114.554 -0.057 0.000 3.228 113 T HA 0.702 5.042 4.350 -0.017 0.000 0.278 113 T C 1.408 176.055 174.700 -0.087 0.000 1.014 113 T CA 0.153 62.138 62.100 -0.191 0.000 0.904 113 T CB 0.567 69.058 68.868 -0.628 0.000 1.110 113 T HN 0.491 nan 8.240 nan 0.000 0.541 114 A N 1.328 124.164 122.820 0.027 0.000 2.067 114 A HA 0.558 4.868 4.320 -0.017 0.000 0.219 114 A C 1.884 179.534 177.584 0.111 0.000 1.158 114 A CA 0.693 52.740 52.037 0.017 0.000 0.661 114 A CB -0.803 18.210 19.000 0.022 0.000 0.801 114 A HN 1.529 nan 8.150 nan 0.000 0.452 115 G N -3.133 105.810 108.800 0.240 0.000 2.245 115 G HA2 0.414 4.363 3.960 -0.017 0.000 0.116 115 G HA3 0.414 4.363 3.960 -0.017 0.000 0.116 115 G C 0.966 176.223 174.900 0.594 0.000 1.054 115 G CA 0.337 45.685 45.100 0.413 0.000 0.728 115 G HN 1.978 nan 8.290 nan 0.000 0.483 116 G N -0.832 108.349 108.800 0.636 0.000 2.141 116 G HA2 -0.096 3.854 3.960 -0.017 0.000 0.195 116 G HA3 -0.096 3.854 3.960 -0.017 0.000 0.195 116 G C 0.454 175.644 174.900 0.484 0.000 1.012 116 G CA -0.010 45.428 45.100 0.564 0.000 0.696 116 G HN 1.279 nan 8.290 nan 0.000 0.508 117 L N 1.812 123.168 121.223 0.222 0.000 2.525 117 L HA 0.222 4.551 4.340 -0.017 0.000 0.278 117 L C -0.840 176.076 176.870 0.077 0.000 1.218 117 L CA -1.101 53.622 54.840 -0.195 0.000 0.878 117 L CB 0.364 42.218 42.059 -0.342 0.000 1.127 117 L HN 0.109 nan 8.230 nan 0.000 0.492 118 P HA -0.034 nan 4.420 nan 0.000 0.272 118 P C 0.511 177.889 177.300 0.130 0.000 1.223 118 P CA -0.538 62.664 63.100 0.170 0.000 0.784 118 P CB 1.064 32.901 31.700 0.229 0.000 0.923 119 L N 1.960 123.252 121.223 0.115 0.000 1.990 119 L HA -0.173 4.157 4.340 -0.017 0.000 0.213 119 L C 0.758 177.671 176.870 0.072 0.000 1.072 119 L CA 2.168 57.061 54.840 0.089 0.000 0.755 119 L CB -1.133 40.987 42.059 0.102 0.000 0.889 119 L HN 0.448 nan 8.230 nan 0.000 0.432 120 Q N -1.007 118.832 119.800 0.065 0.000 2.312 120 Q HA 0.478 4.808 4.340 -0.017 0.000 0.263 120 Q C -0.769 175.220 176.000 -0.019 0.000 0.995 120 Q CA -0.673 55.147 55.803 0.029 0.000 0.853 120 Q CB 2.255 30.998 28.738 0.009 0.000 1.300 120 Q HN -0.019 nan 8.270 nan 0.000 0.448 121 V N 4.359 124.225 119.914 -0.081 0.000 2.521 121 V HA 0.132 4.241 4.120 -0.017 0.000 0.286 121 V C -1.944 173.977 176.094 -0.289 0.000 1.034 121 V CA -1.253 60.851 62.300 -0.328 0.000 1.045 121 V CB 0.133 31.785 31.823 -0.284 0.000 0.974 121 V HN 0.689 nan 8.190 nan 0.000 0.480 122 P HA 0.032 nan 4.420 nan 0.000 0.265 122 P C 0.677 177.886 177.300 -0.152 0.000 1.187 122 P CA -0.030 62.950 63.100 -0.200 0.000 0.766 122 P CB 0.493 32.088 31.700 -0.175 0.000 0.820 123 D N 1.714 122.070 120.400 -0.073 0.000 2.221 123 D HA -0.164 4.466 4.640 -0.017 0.000 0.204 123 D C 1.140 177.415 176.300 -0.041 0.000 0.982 123 D CA 1.415 55.390 54.000 -0.042 0.000 0.857 123 D CB 0.121 40.912 40.800 -0.016 0.000 0.934 123 D HN 0.523 nan 8.370 nan 0.000 0.475 124 E N -0.243 119.930 120.200 -0.045 0.000 2.285 124 E HA -0.004 4.335 4.350 -0.017 0.000 0.194 124 E C 0.583 177.162 176.600 -0.034 0.000 0.997 124 E CA 0.046 56.431 56.400 -0.025 0.000 0.845 124 E CB 0.240 29.935 29.700 -0.008 0.000 0.782 124 E HN 0.002 nan 8.360 nan 0.000 0.491 125 V N 2.105 121.969 119.914 -0.083 0.000 2.387 125 V HA 0.052 4.162 4.120 -0.017 0.000 0.260 125 V C 0.613 176.671 176.094 -0.061 0.000 1.054 125 V CA 0.307 62.553 62.300 -0.090 0.000 0.967 125 V CB 0.860 32.539 31.823 -0.241 0.000 1.036 125 V HN 0.085 nan 8.190 nan 0.000 0.481 126 K N 2.384 122.773 120.400 -0.018 0.000 2.313 126 K HA 0.188 4.497 4.320 -0.017 0.000 0.215 126 K C 1.179 177.781 176.600 0.004 0.000 1.109 126 K CA 0.526 56.808 56.287 -0.009 0.000 0.895 126 K CB 0.064 32.564 32.500 -0.000 0.000 1.234 126 K HN 0.703 nan 8.250 nan 0.000 0.463 127 S N -0.117 115.596 115.700 0.022 0.000 2.634 127 S HA 0.136 4.596 4.470 -0.017 0.000 0.261 127 S C 1.024 175.659 174.600 0.059 0.000 1.271 127 S CA -0.290 57.929 58.200 0.032 0.000 0.985 127 S CB 1.385 64.608 63.200 0.038 0.000 0.968 127 S HN 0.116 nan 8.310 nan 0.000 0.568 128 S N 0.997 116.732 115.700 0.058 0.000 2.382 128 S HA -0.092 4.367 4.470 -0.017 0.000 0.228 128 S C 2.117 176.833 174.600 0.193 0.000 1.027 128 S CA 1.277 59.536 58.200 0.098 0.000 0.991 128 S CB -0.747 62.483 63.200 0.050 0.000 0.823 128 S HN 0.682 nan 8.310 nan 0.000 0.469 129 S N 1.691 117.476 115.700 0.141 0.000 2.353 129 S HA -0.150 4.310 4.470 -0.017 0.000 0.222 129 S C 1.631 176.324 174.600 0.155 0.000 1.035 129 S CA 1.415 59.700 58.200 0.142 0.000 1.025 129 S CB -0.542 62.713 63.200 0.092 0.000 0.902 129 S HN 0.466 nan 8.310 nan 0.000 0.440 130 D N 1.238 121.714 120.400 0.127 0.000 2.123 130 D HA -0.066 4.564 4.640 -0.017 0.000 0.196 130 D C 1.950 178.365 176.300 0.191 0.000 0.992 130 D CA 0.751 54.825 54.000 0.122 0.000 0.833 130 D CB -0.424 40.417 40.800 0.068 0.000 0.954 130 D HN 0.297 nan 8.370 nan 0.000 0.455 131 L N 0.073 121.439 121.223 0.238 0.000 1.994 131 L HA -0.170 4.160 4.340 -0.017 0.000 0.208 131 L C 2.429 179.653 176.870 0.590 0.000 1.071 131 L CA 0.544 55.623 54.840 0.399 0.000 0.745 131 L CB -0.304 42.002 42.059 0.413 0.000 0.892 131 L HN 0.089 nan 8.230 nan 0.000 0.431 132 L N 0.187 121.738 121.223 0.547 0.000 2.013 132 L HA -0.264 4.066 4.340 -0.017 0.000 0.212 132 L C 2.695 179.637 176.870 0.121 0.000 1.073 132 L CA 1.827 56.814 54.840 0.245 0.000 0.753 132 L CB -0.637 41.541 42.059 0.198 0.000 0.890 132 L HN 0.130 nan 8.230 nan 0.000 0.432 133 R N -1.600 118.999 120.500 0.164 0.000 2.073 133 R HA -0.243 4.087 4.340 -0.017 0.000 0.234 133 R C 2.373 178.772 176.300 0.165 0.000 1.134 133 R CA 1.942 58.120 56.100 0.130 0.000 0.952 133 R CB -0.610 29.764 30.300 0.123 0.000 0.850 133 R HN 0.449 nan 8.270 nan 0.000 0.433 134 F N 0.188 120.169 119.950 0.052 0.000 2.095 134 F HA -0.247 4.271 4.527 -0.016 0.000 0.298 134 F C 1.417 177.246 175.800 0.048 0.000 1.104 134 F CA 1.575 59.568 58.000 -0.011 0.000 1.232 134 F CB -0.512 38.400 39.000 -0.147 0.000 0.987 134 F HN 0.033 nan 8.300 nan 0.000 0.475 135 Y N 0.454 120.743 120.300 -0.018 0.000 2.314 135 Y HA -0.129 4.411 4.550 -0.017 0.000 0.293 135 Y C 2.609 178.686 175.900 0.294 0.000 1.129 135 Y CA 1.330 59.452 58.100 0.036 0.000 1.201 135 Y CB -0.819 37.654 38.460 0.022 0.000 0.999 135 Y HN 0.135 nan 8.280 nan 0.000 0.541 136 Q N 0.126 120.063 119.800 0.228 0.000 2.079 136 Q HA -0.169 4.161 4.340 -0.017 0.000 0.200 136 Q C 1.466 177.577 176.000 0.186 0.000 0.974 136 Q CA 1.489 57.411 55.803 0.198 0.000 0.840 136 Q CB -0.549 28.212 28.738 0.038 0.000 0.898 136 Q HN 0.658 nan 8.270 nan 0.000 0.430 137 N N -0.601 118.168 118.700 0.114 0.000 2.446 137 N HA -0.079 4.651 4.740 -0.017 0.000 0.179 137 N C 0.042 175.568 175.510 0.027 0.000 1.054 137 N CA -0.324 52.758 53.050 0.054 0.000 0.905 137 N CB 0.049 38.565 38.487 0.048 0.000 0.973 137 N HN 0.181 nan 8.380 nan 0.000 0.448 138 W N 3.199 124.411 121.300 -0.147 0.000 2.322 138 W HA 0.023 4.672 4.660 -0.017 0.000 0.328 138 W C -0.605 175.811 176.519 -0.171 0.000 1.395 138 W CA -0.133 57.082 57.345 -0.215 0.000 1.267 138 W CB 0.465 29.744 29.460 -0.300 0.000 1.259 138 W HN -0.035 nan 8.180 nan 0.000 0.560 139 Q N 8.841 128.090 119.800 -0.919 0.000 2.347 139 Q HA 0.307 4.637 4.340 -0.017 0.000 0.262 139 Q C -2.029 173.133 176.000 -1.396 0.000 0.980 139 Q CA -2.131 53.072 55.803 -1.000 0.000 0.867 139 Q CB 1.116 29.546 28.738 -0.514 0.000 1.242 139 Q HN 0.385 nan 8.270 nan 0.000 0.453 140 P HA 0.088 nan 4.420 nan 0.000 0.271 140 P C -0.136 176.772 177.300 -0.652 0.000 1.218 140 P CA 0.026 62.486 63.100 -1.067 0.000 0.780 140 P CB 0.960 32.162 31.700 -0.829 0.000 0.901 141 A N 2.827 125.253 122.820 -0.657 0.000 1.975 141 A HA 0.088 4.398 4.320 -0.017 0.000 0.215 141 A C 0.424 177.449 177.584 -0.932 0.000 1.170 141 A CA 0.670 52.113 52.037 -0.989 0.000 0.656 141 A CB -0.221 17.749 19.000 -1.716 0.000 0.821 141 A HN 0.577 nan 8.150 nan 0.000 0.449 142 W N -2.238 119.006 121.300 -0.094 0.000 2.975 142 W HA 0.675 5.324 4.660 -0.018 0.000 0.342 142 W C 0.081 176.535 176.519 -0.108 0.000 1.168 142 W CA -1.311 55.984 57.345 -0.083 0.000 1.141 142 W CB 1.045 30.471 29.460 -0.056 0.000 1.445 142 W HN 0.172 nan 8.180 nan 0.000 0.560 143 A N 2.486 125.387 122.820 0.136 0.000 2.425 143 A HA 0.471 4.780 4.320 -0.017 0.000 0.242 143 A C -2.219 175.363 177.584 -0.004 0.000 1.077 143 A CA -0.850 51.204 52.037 0.029 0.000 0.781 143 A CB -0.780 18.236 19.000 0.028 0.000 1.020 143 A HN 0.167 nan 8.150 nan 0.000 0.494 144 P HA 0.256 nan 4.420 nan 0.000 0.265 144 P C 0.801 177.946 177.300 -0.259 0.000 1.193 144 P CA 1.799 64.695 63.100 -0.339 0.000 0.765 144 P CB 0.487 31.898 31.700 -0.482 0.000 0.823 145 G N 2.035 110.652 108.800 -0.307 0.000 2.176 145 G HA2 -0.260 3.690 3.960 -0.017 0.000 0.252 145 G HA3 -0.260 3.690 3.960 -0.017 0.000 0.252 145 G C 0.646 175.488 174.900 -0.097 0.000 1.024 145 G CA 0.659 45.722 45.100 -0.060 0.000 0.755 145 G HN 0.675 nan 8.290 nan 0.000 0.507 146 T N -4.816 109.641 114.554 -0.162 0.000 3.028 146 T HA 0.441 4.781 4.350 -0.017 0.000 0.250 146 T C 0.649 175.199 174.700 -0.251 0.000 0.979 146 T CA 0.821 62.852 62.100 -0.115 0.000 1.004 146 T CB 0.609 69.456 68.868 -0.035 0.000 1.120 146 T HN 0.409 nan 8.240 nan 0.000 0.482 147 Q N 0.571 120.157 119.800 -0.356 0.000 2.372 147 Q HA 0.489 4.818 4.340 -0.017 0.000 0.273 147 Q C -1.444 174.320 176.000 -0.394 0.000 1.078 147 Q CA -0.735 54.756 55.803 -0.520 0.000 0.806 147 Q CB 3.352 31.414 28.738 -1.127 0.000 1.332 147 Q HN 0.244 nan 8.270 nan 0.000 0.435 148 R N 2.098 122.408 120.500 -0.317 0.000 2.265 148 R HA 0.494 4.824 4.340 -0.017 0.000 0.319 148 R C -1.423 174.825 176.300 -0.086 0.000 1.006 148 R CA -0.518 55.492 56.100 -0.150 0.000 0.880 148 R CB 0.587 30.845 30.300 -0.070 0.000 1.077 148 R HN 0.439 nan 8.270 nan 0.000 0.454 149 L N 5.991 127.239 121.223 0.041 0.000 2.471 149 L HA 0.251 4.581 4.340 -0.017 0.000 0.263 149 L C -1.437 175.477 176.870 0.073 0.000 0.985 149 L CA -0.698 54.199 54.840 0.094 0.000 0.868 149 L CB 0.973 43.168 42.059 0.226 0.000 1.203 149 L HN 0.608 nan 8.230 nan 0.000 0.429 150 Y N 4.673 124.851 120.300 -0.202 0.000 2.895 150 Y HA 0.351 4.890 4.550 -0.018 0.000 0.334 150 Y C 0.082 175.802 175.900 -0.299 0.000 1.261 150 Y CA 1.044 58.792 58.100 -0.586 0.000 1.560 150 Y CB 0.469 38.640 38.460 -0.481 0.000 1.253 150 Y HN 0.830 nan 8.280 nan 0.000 0.582 151 A N 5.685 128.085 122.820 -0.702 0.000 2.480 151 A HA 0.279 4.589 4.320 -0.017 0.000 0.289 151 A C -0.119 177.376 177.584 -0.149 0.000 1.044 151 A CA -0.887 51.026 52.037 -0.206 0.000 0.761 151 A CB 0.704 19.721 19.000 0.028 0.000 1.289 151 A HN 0.791 nan 8.150 nan 0.000 0.401 152 N N 1.180 119.843 118.700 -0.063 0.000 2.244 152 N HA -0.140 4.589 4.740 -0.017 0.000 0.183 152 N C 1.941 177.520 175.510 0.116 0.000 1.016 152 N CA 1.859 54.942 53.050 0.054 0.000 0.866 152 N CB -0.046 38.533 38.487 0.155 0.000 0.980 152 N HN 0.836 nan 8.380 nan 0.000 0.430 153 S N -1.167 114.621 115.700 0.146 0.000 2.515 153 S HA 0.071 4.531 4.470 -0.017 0.000 0.231 153 S C 1.979 176.763 174.600 0.308 0.000 0.987 153 S CA 0.706 59.065 58.200 0.266 0.000 0.936 153 S CB 0.071 63.457 63.200 0.310 0.000 0.766 153 S HN 0.174 nan 8.310 nan 0.000 0.528 154 S N 1.250 117.071 115.700 0.201 0.000 2.324 154 S HA 0.262 4.721 4.470 -0.017 0.000 0.210 154 S C 1.612 176.305 174.600 0.156 0.000 1.027 154 S CA 0.443 58.749 58.200 0.177 0.000 0.945 154 S CB -0.549 62.765 63.200 0.190 0.000 0.908 154 S HN 0.554 nan 8.310 nan 0.000 0.496 155 I N 1.306 121.965 120.570 0.149 0.000 2.493 155 I HA 0.005 4.165 4.170 -0.017 0.000 0.254 155 I C 2.091 178.290 176.117 0.138 0.000 1.160 155 I CA 1.106 62.482 61.300 0.127 0.000 1.445 155 I CB -0.580 37.477 38.000 0.095 0.000 1.086 155 I HN 0.482 nan 8.210 nan 0.000 0.433 156 G N 1.039 109.890 108.800 0.085 0.000 2.421 156 G HA2 -0.301 3.649 3.960 -0.017 0.000 0.216 156 G HA3 -0.301 3.649 3.960 -0.017 0.000 0.216 156 G C 1.526 176.400 174.900 -0.044 0.000 1.171 156 G CA 0.886 45.977 45.100 -0.016 0.000 0.775 156 G HN 0.377 nan 8.290 nan 0.000 0.543 157 L N -0.226 121.026 121.223 0.048 0.000 2.056 157 L HA 0.132 4.461 4.340 -0.017 0.000 0.207 157 L C 2.434 179.286 176.870 -0.030 0.000 1.078 157 L CA 1.469 56.289 54.840 -0.033 0.000 0.749 157 L CB -0.787 41.212 42.059 -0.100 0.000 0.901 157 L HN 0.232 nan 8.230 nan 0.000 0.433 158 F N 0.450 120.357 119.950 -0.072 0.000 2.091 158 F HA -0.155 4.362 4.527 -0.018 0.000 0.299 158 F C 2.183 177.935 175.800 -0.081 0.000 1.103 158 F CA 1.950 59.908 58.000 -0.071 0.000 1.228 158 F CB -1.063 37.902 39.000 -0.060 0.000 0.984 158 F HN 0.125 nan 8.300 nan 0.000 0.477 159 G N -0.458 108.214 108.800 -0.213 0.000 2.418 159 G HA2 -0.210 3.739 3.960 -0.017 0.000 0.217 159 G HA3 -0.210 3.739 3.960 -0.017 0.000 0.217 159 G C 1.820 176.578 174.900 -0.238 0.000 1.158 159 G CA 0.952 45.906 45.100 -0.243 0.000 0.771 159 G HN 0.673 nan 8.290 nan 0.000 0.545 160 A N 0.433 123.069 122.820 -0.306 0.000 1.902 160 A HA 0.126 4.436 4.320 -0.017 0.000 0.217 160 A C 2.416 179.842 177.584 -0.263 0.000 1.181 160 A CA 1.250 53.125 52.037 -0.269 0.000 0.623 160 A CB -0.338 18.479 19.000 -0.306 0.000 0.818 160 A HN 0.359 nan 8.150 nan 0.000 0.443 161 L N -1.123 119.916 121.223 -0.307 0.000 2.179 161 L HA -0.048 4.281 4.340 -0.017 0.000 0.208 161 L C 2.967 179.558 176.870 -0.465 0.000 1.096 161 L CA 0.733 55.383 54.840 -0.316 0.000 0.779 161 L CB -0.478 41.451 42.059 -0.217 0.000 0.922 161 L HN 0.412 nan 8.230 nan 0.000 0.443 162 A N 0.283 122.767 122.820 -0.560 0.000 2.019 162 A HA -0.124 4.186 4.320 -0.017 0.000 0.219 162 A C 2.081 179.438 177.584 -0.379 0.000 1.164 162 A CA 1.705 53.380 52.037 -0.604 0.000 0.644 162 A CB -0.614 17.874 19.000 -0.854 0.000 0.805 162 A HN 0.336 nan 8.150 nan 0.000 0.449 163 V N -4.153 115.603 119.914 -0.262 0.000 3.649 163 V HA 0.117 4.227 4.120 -0.017 0.000 0.275 163 V C 1.601 177.607 176.094 -0.147 0.000 1.281 163 V CA 0.683 62.876 62.300 -0.180 0.000 1.143 163 V CB -0.363 31.386 31.823 -0.124 0.000 0.892 163 V HN 0.170 nan 8.190 nan 0.000 0.441 164 K N 1.821 122.123 120.400 -0.163 0.000 2.002 164 K HA 0.005 4.315 4.320 -0.017 0.000 0.209 164 K C 0.237 176.816 176.600 -0.035 0.000 1.048 164 K CA 1.909 58.143 56.287 -0.088 0.000 0.930 164 K CB -1.932 30.542 32.500 -0.042 0.000 0.714 164 K HN 0.471 nan 8.250 nan 0.000 0.438 165 P HA -0.109 nan 4.420 nan 0.000 0.218 165 P C 1.408 178.698 177.300 -0.017 0.000 1.148 165 P CA 1.491 64.604 63.100 0.022 0.000 0.822 165 P CB -0.093 31.640 31.700 0.055 0.000 0.784 166 S N -1.200 114.469 115.700 -0.053 0.000 2.419 166 S HA -0.017 4.443 4.470 -0.017 0.000 0.233 166 S C 1.891 176.459 174.600 -0.053 0.000 1.016 166 S CA 1.248 59.412 58.200 -0.060 0.000 0.974 166 S CB -1.585 61.561 63.200 -0.090 0.000 0.786 166 S HN 0.317 nan 8.310 nan 0.000 0.492 167 G N 0.393 109.163 108.800 -0.051 0.000 2.179 167 G HA2 -0.218 3.732 3.960 -0.017 0.000 0.260 167 G HA3 -0.218 3.732 3.960 -0.017 0.000 0.260 167 G C -0.075 174.791 174.900 -0.056 0.000 0.977 167 G CA 0.432 45.505 45.100 -0.045 0.000 0.641 167 G HN 0.577 nan 8.290 nan 0.000 0.533 168 L N 1.400 122.579 121.223 -0.073 0.000 2.344 168 L HA 0.653 4.983 4.340 -0.017 0.000 0.272 168 L C 1.401 178.222 176.870 -0.081 0.000 1.035 168 L CA -0.415 54.376 54.840 -0.083 0.000 0.807 168 L CB 1.673 43.667 42.059 -0.109 0.000 1.237 168 L HN 0.372 nan 8.230 nan 0.000 0.442 169 S N 0.283 115.940 115.700 -0.072 0.000 2.584 169 S HA 0.032 4.492 4.470 -0.017 0.000 0.270 169 S C 0.871 175.440 174.600 -0.051 0.000 1.346 169 S CA -0.297 57.875 58.200 -0.047 0.000 1.018 169 S CB 0.435 63.612 63.200 -0.038 0.000 0.899 169 S HN 0.552 nan 8.310 nan 0.000 0.542 170 F N 1.193 121.052 119.950 -0.152 0.000 2.126 170 F HA -0.098 4.419 4.527 -0.017 0.000 0.299 170 F C 2.470 178.160 175.800 -0.183 0.000 1.096 170 F CA 2.232 60.127 58.000 -0.175 0.000 1.255 170 F CB -0.383 38.512 39.000 -0.175 0.000 0.997 170 F HN 0.950 nan 8.300 nan 0.000 0.479 171 E N -0.435 119.741 120.200 -0.040 0.000 2.038 171 E HA -0.263 4.076 4.350 -0.017 0.000 0.195 171 E C 2.254 178.716 176.600 -0.230 0.000 1.000 171 E CA 1.412 57.734 56.400 -0.128 0.000 0.803 171 E CB -0.200 29.490 29.700 -0.017 0.000 0.750 171 E HN 0.430 nan 8.360 nan 0.000 0.448 172 Q N -0.087 119.612 119.800 -0.167 0.000 2.084 172 Q HA -0.167 4.162 4.340 -0.017 0.000 0.202 172 Q C 2.146 178.004 176.000 -0.238 0.000 0.978 172 Q CA 1.362 57.067 55.803 -0.164 0.000 0.844 172 Q CB -0.339 28.333 28.738 -0.110 0.000 0.898 172 Q HN 0.380 nan 8.270 nan 0.000 0.426 173 A N 0.747 123.392 122.820 -0.292 0.000 1.883 173 A HA -0.240 4.070 4.320 -0.017 0.000 0.217 173 A C 2.135 179.439 177.584 -0.466 0.000 1.186 173 A CA 1.998 53.830 52.037 -0.343 0.000 0.624 173 A CB -0.545 18.236 19.000 -0.364 0.000 0.822 173 A HN 0.357 nan 8.150 nan 0.000 0.444 174 M N -0.286 118.901 119.600 -0.688 0.000 2.086 174 M HA -0.189 4.281 4.480 -0.017 0.000 0.261 174 M C 2.166 177.895 176.300 -0.952 0.000 1.067 174 M CA 2.036 56.788 55.300 -0.914 0.000 1.116 174 M CB -0.611 31.289 32.600 -1.166 0.000 1.348 174 M HN 0.539 nan 8.290 nan 0.000 0.407 175 Q N -1.286 118.120 119.800 -0.656 0.000 2.030 175 Q HA -0.178 4.152 4.340 -0.017 0.000 0.204 175 Q C 1.917 177.784 176.000 -0.222 0.000 0.986 175 Q CA 2.435 58.038 55.803 -0.333 0.000 0.843 175 Q CB -0.467 28.195 28.738 -0.127 0.000 0.904 175 Q HN 0.539 nan 8.270 nan 0.000 0.420 176 T N 0.236 114.664 114.554 -0.211 0.000 2.857 176 T HA -0.038 4.302 4.350 -0.017 0.000 0.266 176 T C 1.612 176.233 174.700 -0.131 0.000 1.048 176 T CA 1.005 63.022 62.100 -0.138 0.000 1.139 176 T CB -0.005 68.789 68.868 -0.124 0.000 0.874 176 T HN 0.206 nan 8.240 nan 0.000 0.455 177 R N -0.201 120.189 120.500 -0.182 0.000 2.237 177 R HA 0.263 4.593 4.340 -0.017 0.000 0.195 177 R C 1.600 177.840 176.300 -0.100 0.000 0.956 177 R CA 0.319 56.339 56.100 -0.134 0.000 1.029 177 R CB 0.364 30.572 30.300 -0.153 0.000 0.972 177 R HN 0.231 nan 8.270 nan 0.000 0.493 178 V N -0.942 118.874 119.914 -0.164 0.000 3.054 178 V HA 0.027 4.136 4.120 -0.017 0.000 0.227 178 V C 1.424 177.570 176.094 0.086 0.000 1.252 178 V CA 0.443 62.719 62.300 -0.039 0.000 1.279 178 V CB -0.337 31.431 31.823 -0.091 0.000 1.118 178 V HN -0.035 nan 8.190 nan 0.000 0.504 179 F N 1.493 121.368 119.950 -0.126 0.000 2.075 179 F HA -0.142 4.375 4.527 -0.017 0.000 0.297 179 F C 2.610 178.329 175.800 -0.135 0.000 1.113 179 F CA 1.488 59.379 58.000 -0.181 0.000 1.218 179 F CB -1.240 37.570 39.000 -0.318 0.000 0.984 179 F HN 0.186 nan 8.300 nan 0.000 0.472 180 Q N -0.105 119.736 119.800 0.068 0.000 1.993 180 Q HA -0.168 4.161 4.340 -0.017 0.000 0.202 180 Q C -0.205 175.803 176.000 0.014 0.000 0.984 180 Q CA 2.002 57.808 55.803 0.005 0.000 0.837 180 Q CB -1.562 27.162 28.738 -0.024 0.000 0.902 180 Q HN 0.252 nan 8.270 nan 0.000 0.423 181 P HA -0.165 nan 4.420 nan 0.000 0.216 181 P C 0.691 178.021 177.300 0.050 0.000 1.150 181 P CA 1.262 64.378 63.100 0.027 0.000 0.843 181 P CB 0.012 31.729 31.700 0.027 0.000 0.787 182 L N -1.406 119.871 121.223 0.091 0.000 2.591 182 L HA 0.129 4.459 4.340 -0.017 0.000 0.228 182 L C 0.493 177.410 176.870 0.079 0.000 1.133 182 L CA 0.168 55.078 54.840 0.117 0.000 0.880 182 L CB -0.675 41.523 42.059 0.232 0.000 1.033 182 L HN -0.020 nan 8.230 nan 0.000 0.450 183 K N 0.678 121.100 120.400 0.037 0.000 3.071 183 K HA -0.175 4.135 4.320 -0.017 0.000 0.265 183 K C -0.193 176.391 176.600 -0.027 0.000 1.060 183 K CA 0.417 56.704 56.287 -0.001 0.000 0.767 183 K CB -1.830 30.675 32.500 0.008 0.000 1.241 183 K HN 0.348 nan 8.250 nan 0.000 0.486 184 L N 1.407 122.596 121.223 -0.056 0.000 2.399 184 L HA 0.116 4.445 4.340 -0.017 0.000 0.257 184 L C 0.952 177.586 176.870 -0.393 0.000 1.236 184 L CA -0.376 54.351 54.840 -0.188 0.000 1.144 184 L CB -0.019 41.901 42.059 -0.231 0.000 1.379 184 L HN 0.155 nan 8.230 nan 0.000 0.414 185 N N 0.021 118.523 118.700 -0.331 0.000 2.336 185 N HA 0.006 4.736 4.740 -0.017 0.000 0.189 185 N C 0.238 175.168 175.510 -0.966 0.000 1.113 185 N CA 0.390 53.118 53.050 -0.537 0.000 0.858 185 N CB 0.261 38.539 38.487 -0.348 0.000 0.970 185 N HN 0.559 nan 8.380 nan 0.000 0.471 186 H N -1.253 117.466 119.070 -0.585 0.000 2.676 186 H HA 0.320 4.865 4.556 -0.018 0.000 0.238 186 H C -0.637 174.145 175.328 -0.910 0.000 1.276 186 H CA -0.171 55.544 56.048 -0.554 0.000 0.983 186 H CB 0.435 30.128 29.762 -0.115 0.000 2.000 186 H HN -0.186 nan 8.280 nan 0.000 0.584 187 T N 0.474 114.150 114.554 -1.464 0.000 2.841 187 T HA 0.378 4.717 4.350 -0.017 0.000 0.285 187 T C -1.075 172.641 174.700 -1.639 0.000 0.991 187 T CA -0.651 60.613 62.100 -1.393 0.000 0.966 187 T CB 1.091 69.077 68.868 -1.469 0.000 0.962 187 T HN 0.282 nan 8.240 nan 0.000 0.438 188 W N 1.965 122.931 121.300 -0.556 0.000 3.138 188 W HA 0.566 5.217 4.660 -0.016 0.000 0.331 188 W C 0.495 176.873 176.519 -0.236 0.000 1.166 188 W CA -0.872 56.278 57.345 -0.326 0.000 1.212 188 W CB 0.931 30.209 29.460 -0.303 0.000 1.399 188 W HN 0.484 nan 8.180 nan 0.000 0.514 189 I N 1.579 122.231 120.570 0.137 0.000 2.494 189 I HA -0.051 4.109 4.170 -0.017 0.000 0.250 189 I C 0.377 176.497 176.117 0.005 0.000 1.112 189 I CA 0.885 62.220 61.300 0.057 0.000 1.438 189 I CB -0.040 38.011 38.000 0.085 0.000 1.111 189 I HN 0.312 nan 8.210 nan 0.000 0.431 190 N N 1.017 119.731 118.700 0.025 0.000 2.407 190 N HA 0.261 4.991 4.740 -0.017 0.000 0.277 190 N C -0.893 174.518 175.510 -0.165 0.000 0.995 190 N CA -0.286 52.723 53.050 -0.069 0.000 0.903 190 N CB 2.735 41.188 38.487 -0.057 0.000 1.218 190 N HN -0.221 nan 8.380 nan 0.000 0.487 191 V N 4.116 123.836 119.914 -0.323 0.000 2.479 191 V HA 0.139 4.249 4.120 -0.017 0.000 0.281 191 V C -1.770 173.999 176.094 -0.542 0.000 1.031 191 V CA -0.951 60.993 62.300 -0.594 0.000 1.038 191 V CB 0.191 31.598 31.823 -0.693 0.000 0.981 191 V HN 0.486 nan 8.190 nan 0.000 0.478 192 P HA 0.241 nan 4.420 nan 0.000 0.275 192 P C -2.074 175.001 177.300 -0.376 0.000 1.228 192 P CA -1.605 61.182 63.100 -0.522 0.000 0.786 192 P CB 0.166 31.473 31.700 -0.655 0.000 0.927 193 P HA -0.261 nan 4.420 nan 0.000 0.217 193 P C 1.218 178.432 177.300 -0.143 0.000 1.151 193 P CA 2.084 65.094 63.100 -0.149 0.000 0.849 193 P CB -0.391 31.248 31.700 -0.102 0.000 0.787 194 A N -0.323 122.395 122.820 -0.170 0.000 2.070 194 A HA -0.179 4.131 4.320 -0.017 0.000 0.220 194 A C 1.876 179.381 177.584 -0.131 0.000 1.159 194 A CA 1.484 53.443 52.037 -0.129 0.000 0.656 194 A CB -0.687 18.241 19.000 -0.122 0.000 0.800 194 A HN 0.130 nan 8.150 nan 0.000 0.453 195 E N -0.398 119.663 120.200 -0.232 0.000 2.476 195 E HA 0.019 4.358 4.350 -0.017 0.000 0.199 195 E C 1.286 177.804 176.600 -0.137 0.000 1.021 195 E CA 0.127 56.404 56.400 -0.204 0.000 0.907 195 E CB -0.150 29.279 29.700 -0.451 0.000 0.974 195 E HN 0.738 nan 8.360 nan 0.000 0.489 196 E N 1.529 121.660 120.200 -0.116 0.000 2.160 196 E HA -0.210 4.130 4.350 -0.017 0.000 0.195 196 E C 1.902 178.522 176.600 0.033 0.000 0.991 196 E CA 1.180 57.567 56.400 -0.022 0.000 0.810 196 E CB -0.160 29.532 29.700 -0.013 0.000 0.742 196 E HN 0.298 nan 8.360 nan 0.000 0.466 197 K N 0.548 120.961 120.400 0.021 0.000 2.211 197 K HA -0.132 4.178 4.320 -0.017 0.000 0.204 197 K C 1.345 177.979 176.600 0.057 0.000 1.047 197 K CA 1.357 57.671 56.287 0.046 0.000 0.935 197 K CB -0.039 32.481 32.500 0.034 0.000 0.728 197 K HN -0.006 nan 8.250 nan 0.000 0.452 198 N N -0.305 118.425 118.700 0.050 0.000 2.280 198 N HA -0.050 4.680 4.740 -0.017 0.000 0.192 198 N C -0.681 174.883 175.510 0.089 0.000 1.109 198 N CA 0.050 53.135 53.050 0.058 0.000 0.855 198 N CB 0.191 38.709 38.487 0.051 0.000 0.974 198 N HN 0.172 nan 8.380 nan 0.000 0.482 199 Y N 2.982 123.224 120.300 -0.097 0.000 2.539 199 Y HA 0.393 4.935 4.550 -0.013 0.000 0.352 199 Y C 0.255 176.075 175.900 -0.132 0.000 1.004 199 Y CA -1.759 56.243 58.100 -0.163 0.000 1.278 199 Y CB -0.558 37.733 38.460 -0.282 0.000 1.136 199 Y HN -0.041 nan 8.280 nan 0.000 0.528 200 A N 5.910 128.790 122.820 0.101 0.000 2.507 200 A HA 0.094 4.404 4.320 -0.017 0.000 0.235 200 A C -0.533 177.047 177.584 -0.006 0.000 1.070 200 A CA -0.235 51.828 52.037 0.043 0.000 0.768 200 A CB 0.106 19.073 19.000 -0.054 0.000 1.011 200 A HN 0.870 nan 8.150 nan 0.000 0.502 201 W N 0.492 121.789 121.300 -0.005 0.000 2.316 201 W HA 0.485 5.143 4.660 -0.004 0.000 0.321 201 W C 0.909 177.105 176.519 -0.537 0.000 1.203 201 W CA 0.524 57.651 57.345 -0.364 0.000 1.214 201 W CB 1.108 30.210 29.460 -0.598 0.000 1.169 201 W HN 0.937 nan 8.180 nan 0.000 0.561 202 G N 1.455 110.048 108.800 -0.344 0.000 2.476 202 G HA2 0.461 4.411 3.960 -0.017 0.000 0.286 202 G HA3 0.461 4.411 3.960 -0.017 0.000 0.286 202 G C -2.081 172.434 174.900 -0.643 0.000 1.177 202 G CA -0.428 44.241 45.100 -0.718 0.000 0.870 202 G HN 0.420 nan 8.290 nan 0.000 0.528 203 Y N -0.236 119.980 120.300 -0.140 0.000 2.338 203 Y HA 0.535 5.073 4.550 -0.020 0.000 0.333 203 Y C 0.433 176.327 175.900 -0.010 0.000 0.968 203 Y CA -0.804 57.267 58.100 -0.047 0.000 1.123 203 Y CB 2.283 40.718 38.460 -0.041 0.000 1.165 203 Y HN 0.527 nan 8.280 nan 0.000 0.452 204 R N 2.625 123.192 120.500 0.112 0.000 2.483 204 R HA 0.326 4.656 4.340 -0.017 0.000 0.303 204 R C -0.610 175.734 176.300 0.074 0.000 0.987 204 R CA -0.379 55.773 56.100 0.086 0.000 0.881 204 R CB 0.657 30.995 30.300 0.063 0.000 1.177 204 R HN 0.889 nan 8.270 nan 0.000 0.451 205 E N 2.797 123.038 120.200 0.068 0.000 2.403 205 E HA -0.272 4.068 4.350 -0.017 0.000 0.241 205 E C 0.549 177.178 176.600 0.049 0.000 1.201 205 E CA 0.845 57.273 56.400 0.047 0.000 0.721 205 E CB -1.064 28.656 29.700 0.033 0.000 1.245 205 E HN 1.176 nan 8.360 nan 0.000 0.392 206 G N -0.178 108.670 108.800 0.080 0.000 2.184 206 G HA2 -0.385 3.565 3.960 -0.017 0.000 0.264 206 G HA3 -0.385 3.565 3.960 -0.017 0.000 0.264 206 G C 0.181 175.160 174.900 0.131 0.000 0.975 206 G CA 0.899 46.051 45.100 0.085 0.000 0.642 206 G HN 0.291 nan 8.290 nan 0.000 0.536 207 K N 0.662 121.120 120.400 0.097 0.000 2.156 207 K HA 0.682 4.992 4.320 -0.017 0.000 0.271 207 K C 0.502 177.067 176.600 -0.057 0.000 0.995 207 K CA -0.015 56.284 56.287 0.021 0.000 0.890 207 K CB 1.681 34.169 32.500 -0.021 0.000 1.073 207 K HN 0.451 nan 8.250 nan 0.000 0.454 208 A N 2.499 125.177 122.820 -0.236 0.000 2.451 208 A HA 0.355 4.664 4.320 -0.017 0.000 0.266 208 A C -0.049 177.351 177.584 -0.307 0.000 1.119 208 A CA -0.408 51.283 52.037 -0.576 0.000 0.786 208 A CB -0.312 18.148 19.000 -0.901 0.000 1.061 208 A HN 0.538 nan 8.150 nan 0.000 0.503 209 V N 1.161 121.004 119.914 -0.118 0.000 2.925 209 V HA 0.711 4.821 4.120 -0.017 0.000 0.311 209 V C -0.653 175.539 176.094 0.164 0.000 1.104 209 V CA -0.819 61.529 62.300 0.080 0.000 0.954 209 V CB 1.262 33.123 31.823 0.062 0.000 1.022 209 V HN 0.946 nan 8.190 nan 0.000 0.427 210 H N 0.742 119.951 119.070 0.232 0.000 2.710 210 H HA 0.700 5.247 4.556 -0.014 0.000 0.361 210 H C -0.473 174.947 175.328 0.152 0.000 1.175 210 H CA -0.926 55.186 56.048 0.107 0.000 1.206 210 H CB 2.268 31.949 29.762 -0.136 0.000 1.750 210 H HN 0.793 nan 8.280 nan 0.000 0.553 211 V N 1.827 121.926 119.914 0.308 0.000 2.763 211 V HA 0.013 4.122 4.120 -0.017 0.000 0.306 211 V C -0.142 176.069 176.094 0.195 0.000 1.059 211 V CA 0.293 62.732 62.300 0.232 0.000 1.138 211 V CB 0.941 32.901 31.823 0.228 0.000 0.940 211 V HN 0.719 nan 8.190 nan 0.000 0.489 212 S N 7.390 123.192 115.700 0.171 0.000 2.565 212 S HA 0.470 4.930 4.470 -0.017 0.000 0.274 212 S C -2.293 172.397 174.600 0.151 0.000 1.309 212 S CA -0.668 57.616 58.200 0.139 0.000 1.043 212 S CB 1.133 64.397 63.200 0.107 0.000 0.939 212 S HN 0.831 nan 8.310 nan 0.000 0.504 213 P HA 0.431 nan 4.420 nan 0.000 0.269 213 P C -0.186 177.167 177.300 0.088 0.000 1.209 213 P CA -0.128 63.019 63.100 0.078 0.000 0.776 213 P CB 0.465 32.190 31.700 0.042 0.000 0.876 214 G N 0.109 108.955 108.800 0.076 0.000 2.677 214 G HA2 0.560 4.510 3.960 -0.017 0.000 0.291 214 G HA3 0.560 4.510 3.960 -0.017 0.000 0.291 214 G C -1.386 173.515 174.900 0.001 0.000 1.435 214 G CA -0.550 44.597 45.100 0.078 0.000 0.826 214 G HN 0.534 nan 8.290 nan 0.000 0.491 215 A N 0.355 123.165 122.820 -0.017 0.000 2.511 215 A HA 0.527 4.837 4.320 -0.017 0.000 0.242 215 A C 1.392 178.929 177.584 -0.078 0.000 1.069 215 A CA 0.513 52.518 52.037 -0.054 0.000 0.763 215 A CB -0.429 18.534 19.000 -0.060 0.000 1.001 215 A HN 1.745 nan 8.150 nan 0.000 0.498 216 L N 0.453 121.595 121.223 -0.136 0.000 4.001 216 L HA -0.322 4.007 4.340 -0.017 0.000 0.413 216 L C 1.202 177.854 176.870 -0.363 0.000 1.185 216 L CA 0.656 55.368 54.840 -0.213 0.000 0.963 216 L CB -1.829 40.166 42.059 -0.107 0.000 1.976 216 L HN 1.009 nan 8.230 nan 0.000 0.939 217 D N 0.325 120.456 120.400 -0.448 0.000 2.097 217 D HA -0.145 4.484 4.640 -0.017 0.000 0.195 217 D C 1.973 177.825 176.300 -0.746 0.000 0.989 217 D CA 1.460 54.893 54.000 -0.945 0.000 0.827 217 D CB -0.132 40.316 40.800 -0.587 0.000 0.966 217 D HN 0.431 nan 8.370 nan 0.000 0.456 218 A N 0.786 123.351 122.820 -0.425 0.000 1.908 218 A HA -0.238 4.072 4.320 -0.017 0.000 0.218 218 A C 2.119 179.506 177.584 -0.329 0.000 1.181 218 A CA 2.084 53.961 52.037 -0.268 0.000 0.627 218 A CB -0.692 18.224 19.000 -0.139 0.000 0.818 218 A HN 0.241 nan 8.150 nan 0.000 0.445 219 E N -0.560 119.263 120.200 -0.628 0.000 2.158 219 E HA 0.167 4.507 4.350 -0.017 0.000 0.191 219 E C 1.980 178.439 176.600 -0.235 0.000 0.982 219 E CA 1.188 57.163 56.400 -0.708 0.000 0.823 219 E CB -0.218 28.972 29.700 -0.850 0.000 0.766 219 E HN 0.591 nan 8.360 nan 0.000 0.468 220 A N -0.376 122.309 122.820 -0.224 0.000 2.035 220 A HA 0.101 4.411 4.320 -0.017 0.000 0.208 220 A C 0.778 178.448 177.584 0.143 0.000 1.206 220 A CA 0.560 52.594 52.037 -0.005 0.000 0.773 220 A CB 0.011 19.064 19.000 0.089 0.000 0.878 220 A HN 0.404 nan 8.150 nan 0.000 0.469 221 Y N -4.254 116.068 120.300 0.037 0.000 2.998 221 Y HA 0.480 5.019 4.550 -0.018 0.000 0.264 221 Y C 0.806 176.729 175.900 0.039 0.000 1.092 221 Y CA -0.415 57.722 58.100 0.061 0.000 1.247 221 Y CB -0.376 38.126 38.460 0.070 0.000 1.283 221 Y HN -0.009 nan 8.280 nan 0.000 0.605 222 G N 0.714 109.464 108.800 -0.083 0.000 3.233 222 G HA2 0.369 4.319 3.960 -0.017 0.000 0.234 222 G HA3 0.369 4.319 3.960 -0.017 0.000 0.234 222 G C -0.321 174.557 174.900 -0.036 0.000 1.137 222 G CA 0.053 45.107 45.100 -0.077 0.000 0.763 222 G HN 0.116 nan 8.290 nan 0.000 0.549 223 V N 0.745 120.647 119.914 -0.021 0.000 2.509 223 V HA 0.420 4.530 4.120 -0.017 0.000 0.284 223 V C -0.377 175.641 176.094 -0.126 0.000 1.047 223 V CA -0.536 61.701 62.300 -0.106 0.000 0.952 223 V CB 1.395 33.099 31.823 -0.199 0.000 0.988 223 V HN 0.145 nan 8.190 nan 0.000 0.469 224 K N 2.659 122.946 120.400 -0.190 0.000 2.270 224 K HA 0.797 5.107 4.320 -0.017 0.000 0.255 224 K C -0.473 176.011 176.600 -0.194 0.000 0.936 224 K CA -0.203 55.970 56.287 -0.191 0.000 0.809 224 K CB 2.005 34.312 32.500 -0.321 0.000 1.131 224 K HN 0.681 nan 8.250 nan 0.000 0.427 225 S N 0.169 115.818 115.700 -0.085 0.000 2.625 225 S HA 0.609 5.068 4.470 -0.017 0.000 0.271 225 S C -1.147 173.512 174.600 0.097 0.000 1.161 225 S CA -0.737 57.410 58.200 -0.089 0.000 0.820 225 S CB 1.000 64.116 63.200 -0.140 0.000 1.137 225 S HN 0.693 nan 8.310 nan 0.000 0.470 226 T N 0.221 114.818 114.554 0.072 0.000 2.902 226 T HA 0.493 4.832 4.350 -0.017 0.000 0.280 226 T C 1.284 176.067 174.700 0.138 0.000 0.992 226 T CA -0.512 61.671 62.100 0.139 0.000 1.015 226 T CB 0.767 69.654 68.868 0.032 0.000 1.044 226 T HN 0.438 nan 8.240 nan 0.000 0.520 227 I N 0.753 121.415 120.570 0.152 0.000 2.361 227 I HA -0.054 4.106 4.170 -0.017 0.000 0.251 227 I C 2.351 178.553 176.117 0.142 0.000 1.133 227 I CA 1.487 62.879 61.300 0.153 0.000 1.413 227 I CB -0.565 37.541 38.000 0.177 0.000 1.073 227 I HN 0.836 nan 8.210 nan 0.000 0.424 228 E N -0.048 120.120 120.200 -0.052 0.000 2.047 228 E HA -0.218 4.121 4.350 -0.017 0.000 0.191 228 E C 1.717 178.371 176.600 0.090 0.000 0.987 228 E CA 1.431 57.791 56.400 -0.066 0.000 0.799 228 E CB -0.136 29.413 29.700 -0.250 0.000 0.752 228 E HN 0.475 nan 8.360 nan 0.000 0.449 229 D N 0.083 120.514 120.400 0.052 0.000 2.144 229 D HA -0.122 4.508 4.640 -0.017 0.000 0.199 229 D C 1.826 178.228 176.300 0.170 0.000 0.984 229 D CA 0.943 54.981 54.000 0.063 0.000 0.834 229 D CB 0.001 40.769 40.800 -0.055 0.000 0.955 229 D HN 0.075 nan 8.370 nan 0.000 0.465 230 M N 0.262 119.979 119.600 0.195 0.000 2.175 230 M HA 0.024 4.494 4.480 -0.017 0.000 0.264 230 M C 2.228 178.701 176.300 0.287 0.000 1.063 230 M CA 0.630 56.108 55.300 0.295 0.000 1.119 230 M CB -1.053 31.701 32.600 0.258 0.000 1.377 230 M HN -0.025 nan 8.290 nan 0.000 0.415 231 A N 0.016 122.984 122.820 0.246 0.000 1.908 231 A HA -0.202 4.108 4.320 -0.017 0.000 0.218 231 A C 2.391 180.046 177.584 0.119 0.000 1.181 231 A CA 1.927 54.072 52.037 0.179 0.000 0.627 231 A CB -0.712 18.430 19.000 0.237 0.000 0.818 231 A HN 0.464 nan 8.150 nan 0.000 0.445 232 R N -1.445 119.151 120.500 0.159 0.000 2.092 232 R HA -0.154 4.176 4.340 -0.017 0.000 0.231 232 R C 2.139 178.542 176.300 0.172 0.000 1.119 232 R CA 1.403 57.580 56.100 0.127 0.000 0.970 232 R CB -0.366 30.012 30.300 0.130 0.000 0.864 232 R HN 0.835 nan 8.270 nan 0.000 0.440 233 W N 0.426 121.746 121.300 0.035 0.000 2.355 233 W HA -0.211 4.440 4.660 -0.016 0.000 0.309 233 W C 1.418 177.879 176.519 -0.096 0.000 1.206 233 W CA 1.237 58.597 57.345 0.025 0.000 1.284 233 W CB -0.052 29.471 29.460 0.105 0.000 1.145 233 W HN -0.032 nan 8.180 nan 0.000 0.502 234 V N 1.318 121.148 119.914 -0.139 0.000 2.295 234 V HA -0.348 3.761 4.120 -0.017 0.000 0.246 234 V C 2.382 178.139 176.094 -0.562 0.000 1.049 234 V CA 2.282 64.297 62.300 -0.475 0.000 1.024 234 V CB -1.106 30.575 31.823 -0.237 0.000 0.648 234 V HN 0.246 nan 8.190 nan 0.000 0.447 235 Q N -0.164 119.459 119.800 -0.296 0.000 2.096 235 Q HA -0.194 4.136 4.340 -0.017 0.000 0.204 235 Q C 2.473 178.294 176.000 -0.297 0.000 0.982 235 Q CA 2.006 57.653 55.803 -0.261 0.000 0.850 235 Q CB -0.277 28.379 28.738 -0.136 0.000 0.901 235 Q HN 0.618 nan 8.270 nan 0.000 0.422 236 S N 0.801 116.337 115.700 -0.273 0.000 2.383 236 S HA -0.070 4.390 4.470 -0.017 0.000 0.227 236 S C 1.509 175.858 174.600 -0.418 0.000 1.026 236 S CA 0.873 58.920 58.200 -0.255 0.000 0.981 236 S CB -0.138 62.990 63.200 -0.120 0.000 0.818 236 S HN 0.380 nan 8.310 nan 0.000 0.472 237 N N 1.109 119.381 118.700 -0.714 0.000 2.409 237 N HA 0.144 4.873 4.740 -0.017 0.000 0.179 237 N C 1.577 176.575 175.510 -0.853 0.000 1.032 237 N CA 0.424 52.953 53.050 -0.870 0.000 0.898 237 N CB -0.119 37.590 38.487 -1.297 0.000 0.971 237 N HN 0.326 nan 8.380 nan 0.000 0.441 238 L N 0.502 121.205 121.223 -0.867 0.000 2.093 238 L HA -0.040 4.289 4.340 -0.017 0.000 0.208 238 L C 0.709 177.405 176.870 -0.290 0.000 1.085 238 L CA 1.105 55.632 54.840 -0.520 0.000 0.755 238 L CB 0.130 41.928 42.059 -0.434 0.000 0.904 238 L HN -0.087 nan 8.230 nan 0.000 0.435 239 K N -0.570 119.667 120.400 -0.272 0.000 3.029 239 K HA 0.227 4.537 4.320 -0.017 0.000 0.169 239 K C -1.963 174.545 176.600 -0.154 0.000 1.090 239 K CA -1.179 55.001 56.287 -0.179 0.000 0.883 239 K CB 1.073 33.482 32.500 -0.153 0.000 1.080 239 K HN -0.050 nan 8.250 nan 0.000 0.613 240 P HA -0.082 nan 4.420 nan 0.000 0.223 240 P C 1.190 178.445 177.300 -0.075 0.000 1.151 240 P CA 0.610 63.642 63.100 -0.114 0.000 0.787 240 P CB 0.356 31.993 31.700 -0.106 0.000 0.788 241 L N -0.233 120.947 121.223 -0.072 0.000 2.376 241 L HA -0.081 4.249 4.340 -0.017 0.000 0.219 241 L C 1.725 178.567 176.870 -0.048 0.000 1.133 241 L CA 1.100 55.908 54.840 -0.053 0.000 0.816 241 L CB -0.790 41.238 42.059 -0.051 0.000 0.933 241 L HN -0.110 nan 8.230 nan 0.000 0.449 242 D N 0.109 120.475 120.400 -0.057 0.000 2.347 242 D HA 0.070 4.699 4.640 -0.017 0.000 0.215 242 D C 0.829 177.106 176.300 -0.037 0.000 0.976 242 D CA 0.619 54.590 54.000 -0.049 0.000 0.884 242 D CB 0.109 40.874 40.800 -0.059 0.000 0.915 242 D HN 0.245 nan 8.370 nan 0.000 0.526 243 I N 1.716 122.265 120.570 -0.035 0.000 2.496 243 I HA -0.002 4.158 4.170 -0.017 0.000 0.285 243 I C 1.331 177.441 176.117 -0.013 0.000 1.080 243 I CA -0.256 61.033 61.300 -0.018 0.000 1.404 243 I CB 0.804 38.797 38.000 -0.011 0.000 1.403 243 I HN -0.196 nan 8.210 nan 0.000 0.539 244 N N 3.909 122.604 118.700 -0.007 0.000 2.416 244 N HA -0.038 4.691 4.740 -0.017 0.000 0.177 244 N C 0.003 175.510 175.510 -0.005 0.000 1.036 244 N CA 0.562 53.607 53.050 -0.008 0.000 0.901 244 N CB 0.102 38.584 38.487 -0.007 0.000 0.976 244 N HN 0.559 nan 8.380 nan 0.000 0.444 245 E N 1.021 121.222 120.200 0.000 0.000 2.223 245 E HA 0.130 4.470 4.350 -0.017 0.000 0.282 245 E C 0.752 177.354 176.600 0.002 0.000 1.046 245 E CA 0.007 56.408 56.400 0.001 0.000 0.857 245 E CB 1.057 30.760 29.700 0.005 0.000 1.055 245 E HN 0.099 nan 8.360 nan 0.000 0.409 246 K N 1.181 121.581 120.400 -0.000 0.000 2.057 246 K HA -0.144 4.166 4.320 -0.017 0.000 0.206 246 K C 1.899 178.503 176.600 0.006 0.000 1.050 246 K CA 1.778 58.065 56.287 0.000 0.000 0.935 246 K CB -0.145 32.354 32.500 -0.002 0.000 0.715 246 K HN 0.606 nan 8.250 nan 0.000 0.439 247 T N 0.260 114.818 114.554 0.007 0.000 2.821 247 T HA -0.093 4.246 4.350 -0.017 0.000 0.267 247 T C 1.877 176.591 174.700 0.023 0.000 1.046 247 T CA 0.705 62.812 62.100 0.012 0.000 1.139 247 T CB -0.213 68.658 68.868 0.005 0.000 0.871 247 T HN 0.029 nan 8.240 nan 0.000 0.454 248 L N 1.265 122.502 121.223 0.024 0.000 2.056 248 L HA 0.087 4.417 4.340 -0.017 0.000 0.207 248 L C 2.807 179.702 176.870 0.042 0.000 1.078 248 L CA 1.816 56.682 54.840 0.044 0.000 0.749 248 L CB -1.092 40.996 42.059 0.048 0.000 0.901 248 L HN 0.396 nan 8.230 nan 0.000 0.433 249 Q N -0.830 118.982 119.800 0.020 0.000 2.061 249 Q HA -0.318 4.012 4.340 -0.017 0.000 0.204 249 Q C 2.321 178.326 176.000 0.008 0.000 0.984 249 Q CA 2.385 58.190 55.803 0.003 0.000 0.846 249 Q CB -0.252 28.482 28.738 -0.007 0.000 0.902 249 Q HN 0.719 nan 8.270 nan 0.000 0.421 250 Q N -0.922 118.888 119.800 0.017 0.000 2.079 250 Q HA -0.119 4.211 4.340 -0.017 0.000 0.200 250 Q C 1.943 177.972 176.000 0.048 0.000 0.974 250 Q CA 1.432 57.250 55.803 0.024 0.000 0.840 250 Q CB -0.303 28.449 28.738 0.024 0.000 0.898 250 Q HN 0.540 nan 8.270 nan 0.000 0.430 251 G N 0.949 109.786 108.800 0.062 0.000 2.418 251 G HA2 -0.228 3.722 3.960 -0.017 0.000 0.217 251 G HA3 -0.228 3.722 3.960 -0.017 0.000 0.217 251 G C 1.389 176.362 174.900 0.122 0.000 1.158 251 G CA 0.766 45.924 45.100 0.097 0.000 0.771 251 G HN 0.354 nan 8.290 nan 0.000 0.545 252 I N 0.317 120.942 120.570 0.092 0.000 2.208 252 I HA -0.255 3.905 4.170 -0.017 0.000 0.245 252 I C 3.047 179.199 176.117 0.059 0.000 1.097 252 I CA 1.333 62.676 61.300 0.072 0.000 1.363 252 I CB -0.244 37.743 38.000 -0.021 0.000 1.051 252 I HN 0.255 nan 8.210 nan 0.000 0.413 253 Q N 0.367 120.186 119.800 0.031 0.000 2.084 253 Q HA -0.171 4.159 4.340 -0.017 0.000 0.202 253 Q C 2.358 178.391 176.000 0.055 0.000 0.978 253 Q CA 1.315 57.128 55.803 0.017 0.000 0.844 253 Q CB -0.134 28.602 28.738 -0.004 0.000 0.898 253 Q HN 0.525 nan 8.270 nan 0.000 0.426 254 L N 0.048 121.330 121.223 0.098 0.000 2.131 254 L HA -0.144 4.186 4.340 -0.017 0.000 0.210 254 L C 2.391 179.420 176.870 0.264 0.000 1.092 254 L CA 0.805 55.743 54.840 0.163 0.000 0.759 254 L CB -0.481 41.684 42.059 0.177 0.000 0.903 254 L HN 0.207 nan 8.230 nan 0.000 0.435 255 A N -0.785 122.189 122.820 0.258 0.000 2.066 255 A HA -0.159 4.150 4.320 -0.017 0.000 0.218 255 A C 2.071 179.883 177.584 0.380 0.000 1.157 255 A CA 1.050 53.297 52.037 0.352 0.000 0.670 255 A CB -0.216 19.029 19.000 0.408 0.000 0.804 255 A HN 0.482 nan 8.150 nan 0.000 0.453 256 Q N 0.128 120.062 119.800 0.223 0.000 2.319 256 Q HA 0.173 4.503 4.340 -0.017 0.000 0.202 256 Q C -0.122 175.892 176.000 0.024 0.000 0.896 256 Q CA -0.298 55.573 55.803 0.113 0.000 0.942 256 Q CB 0.346 29.074 28.738 -0.017 0.000 1.083 256 Q HN 0.492 nan 8.270 nan 0.000 0.510 257 S N 1.112 116.805 115.700 -0.012 0.000 2.572 257 S HA 0.191 4.651 4.470 -0.017 0.000 0.279 257 S C 0.067 174.441 174.600 -0.377 0.000 1.341 257 S CA -0.124 57.909 58.200 -0.277 0.000 1.043 257 S CB 0.550 63.457 63.200 -0.488 0.000 0.887 257 S HN 0.230 nan 8.310 nan 0.000 0.516 258 R N 1.543 121.806 120.500 -0.395 0.000 2.198 258 R HA 0.259 4.588 4.340 -0.017 0.000 0.339 258 R C -0.391 175.715 176.300 -0.325 0.000 1.020 258 R CA -0.148 55.827 56.100 -0.208 0.000 0.864 258 R CB 0.403 30.581 30.300 -0.205 0.000 1.105 258 R HN 0.684 nan 8.270 nan 0.000 0.463 259 Y N 0.653 120.951 120.300 -0.004 0.000 2.522 259 Y HA 0.175 4.715 4.550 -0.017 0.000 0.277 259 Y C 0.094 175.640 175.900 -0.591 0.000 1.104 259 Y CA 0.242 58.168 58.100 -0.291 0.000 1.260 259 Y CB 0.579 38.897 38.460 -0.238 0.000 1.151 259 Y HN 0.468 nan 8.280 nan 0.000 0.539 260 W N -0.207 121.261 121.300 0.279 0.000 3.107 260 W HA 0.557 5.206 4.660 -0.017 0.000 0.331 260 W C -0.906 175.718 176.519 0.176 0.000 1.204 260 W CA -0.984 56.479 57.345 0.196 0.000 1.184 260 W CB 1.155 30.713 29.460 0.163 0.000 1.421 260 W HN -0.454 nan 8.180 nan 0.000 0.544 261 Q N 1.383 121.376 119.800 0.323 0.000 2.353 261 Q HA 0.648 4.978 4.340 -0.017 0.000 0.268 261 Q C -1.200 174.820 176.000 0.033 0.000 1.045 261 Q CA -0.455 55.367 55.803 0.032 0.000 0.811 261 Q CB 2.384 31.053 28.738 -0.115 0.000 1.305 261 Q HN 0.439 nan 8.270 nan 0.000 0.447 262 T N 2.606 117.133 114.554 -0.045 0.000 2.949 262 T HA 0.616 4.956 4.350 -0.017 0.000 0.300 262 T C 0.389 175.039 174.700 -0.083 0.000 0.988 262 T CA 0.728 62.805 62.100 -0.039 0.000 0.993 262 T CB 0.749 69.612 68.868 -0.008 0.000 0.984 262 T HN 1.029 nan 8.240 nan 0.000 0.442 263 G N 5.346 114.098 108.800 -0.080 0.000 2.591 263 G HA2 -0.304 3.646 3.960 -0.017 0.000 0.298 263 G HA3 -0.304 3.646 3.960 -0.017 0.000 0.298 263 G C 0.357 175.174 174.900 -0.138 0.000 1.195 263 G CA 0.795 45.844 45.100 -0.085 0.000 0.989 263 G HN 1.023 nan 8.290 nan 0.000 0.551 264 D N 0.364 120.688 120.400 -0.127 0.000 2.388 264 D HA 0.363 4.993 4.640 -0.017 0.000 0.221 264 D C 1.056 177.244 176.300 -0.186 0.000 1.133 264 D CA 0.672 54.581 54.000 -0.151 0.000 0.831 264 D CB -0.230 40.529 40.800 -0.069 0.000 0.962 264 D HN 0.839 nan 8.370 nan 0.000 0.502 265 M N -0.674 118.808 119.600 -0.197 0.000 2.472 265 M HA 0.615 5.085 4.480 -0.017 0.000 0.331 265 M C -1.611 174.551 176.300 -0.231 0.000 1.170 265 M CA -0.740 54.514 55.300 -0.076 0.000 1.009 265 M CB 1.638 34.297 32.600 0.099 0.000 1.672 265 M HN -0.178 nan 8.290 nan 0.000 0.453 266 Y N 0.357 120.768 120.300 0.186 0.000 2.393 266 Y HA 0.597 5.137 4.550 -0.017 0.000 0.341 266 Y C -0.461 175.602 175.900 0.272 0.000 0.988 266 Y CA -0.633 57.589 58.100 0.203 0.000 1.078 266 Y CB 1.878 40.422 38.460 0.140 0.000 1.203 266 Y HN 0.693 nan 8.280 nan 0.000 0.453 267 Q N 1.807 121.890 119.800 0.472 0.000 2.296 267 Q HA 0.568 4.898 4.340 -0.017 0.000 0.257 267 Q C -0.041 176.263 176.000 0.507 0.000 0.942 267 Q CA -0.222 55.863 55.803 0.470 0.000 0.939 267 Q CB 1.238 30.268 28.738 0.486 0.000 1.198 267 Q HN 0.897 nan 8.270 nan 0.000 0.429 268 G N 2.701 111.773 108.800 0.454 0.000 2.736 268 G HA2 0.482 4.431 3.960 -0.017 0.000 0.229 268 G HA3 0.482 4.431 3.960 -0.017 0.000 0.229 268 G C -0.916 174.166 174.900 0.304 0.000 1.380 268 G CA -0.845 44.553 45.100 0.496 0.000 1.040 268 G HN 0.598 nan 8.290 nan 0.000 0.568 269 L N 1.308 122.689 121.223 0.262 0.000 2.282 269 L HA 0.426 4.756 4.340 -0.017 0.000 0.287 269 L C 1.443 178.386 176.870 0.121 0.000 1.075 269 L CA 0.447 55.322 54.840 0.059 0.000 0.839 269 L CB 0.239 42.329 42.059 0.052 0.000 1.219 269 L HN 1.052 nan 8.230 nan 0.000 0.434 270 G N 2.272 111.108 108.800 0.060 0.000 4.655 270 G HA2 -0.310 3.640 3.960 -0.017 0.000 0.220 270 G HA3 -0.310 3.640 3.960 -0.017 0.000 0.220 270 G C 0.028 174.982 174.900 0.091 0.000 1.403 270 G CA -0.133 44.991 45.100 0.041 0.000 0.931 270 G HN 0.531 nan 8.290 nan 0.000 0.654 271 W N 2.544 123.982 121.300 0.230 0.000 2.209 271 W HA 0.528 5.178 4.660 -0.016 0.000 0.344 271 W C 0.881 177.557 176.519 0.263 0.000 1.285 271 W CA 0.039 57.516 57.345 0.221 0.000 1.267 271 W CB 0.322 29.882 29.460 0.166 0.000 1.167 271 W HN 0.389 nan 8.180 nan 0.000 0.574 272 E N 1.557 122.113 120.200 0.593 0.000 2.227 272 E HA 0.611 4.951 4.350 -0.017 0.000 0.268 272 E C -0.867 176.043 176.600 0.517 0.000 0.907 272 E CA -1.186 55.534 56.400 0.533 0.000 0.786 272 E CB 1.722 31.730 29.700 0.512 0.000 1.191 272 E HN 0.169 nan 8.360 nan 0.000 0.411 273 M N 1.866 121.714 119.600 0.413 0.000 2.501 273 M HA 0.441 4.911 4.480 -0.017 0.000 0.293 273 M C -1.586 174.936 176.300 0.371 0.000 1.192 273 M CA -0.367 55.109 55.300 0.293 0.000 0.886 273 M CB 1.733 34.439 32.600 0.177 0.000 1.710 273 M HN 0.297 nan 8.290 nan 0.000 0.457 274 L N 0.597 122.000 121.223 0.300 0.000 2.333 274 L HA 0.570 4.899 4.340 -0.017 0.000 0.263 274 L C -0.594 176.443 176.870 0.279 0.000 1.014 274 L CA -0.678 54.354 54.840 0.320 0.000 0.820 274 L CB 1.637 43.797 42.059 0.169 0.000 1.352 274 L HN 0.550 nan 8.230 nan 0.000 0.421 275 D N 0.905 121.463 120.400 0.262 0.000 2.455 275 D HA -0.044 4.586 4.640 -0.017 0.000 0.241 275 D C -0.896 175.536 176.300 0.221 0.000 1.138 275 D CA 0.279 54.391 54.000 0.186 0.000 0.877 275 D CB 1.019 41.902 40.800 0.138 0.000 1.187 275 D HN 0.355 nan 8.370 nan 0.000 0.451 276 W N 4.209 125.556 121.300 0.078 0.000 2.390 276 W HA 0.283 4.933 4.660 -0.017 0.000 0.312 276 W C -2.413 174.146 176.519 0.067 0.000 1.123 276 W CA -1.944 55.461 57.345 0.101 0.000 1.202 276 W CB 1.105 30.639 29.460 0.123 0.000 1.251 276 W HN 0.197 nan 8.180 nan 0.000 0.511 277 P HA 0.104 nan 4.420 nan 0.000 0.275 277 P C -0.336 176.619 177.300 -0.576 0.000 1.227 277 P CA -0.130 62.236 63.100 -1.224 0.000 0.781 277 P CB 1.075 32.274 31.700 -0.835 0.000 0.906 278 V N -0.116 119.464 119.914 -0.558 0.000 2.837 278 V HA 0.531 4.641 4.120 -0.017 0.000 0.310 278 V C 0.070 175.962 176.094 -0.336 0.000 1.059 278 V CA -0.984 61.151 62.300 -0.275 0.000 1.004 278 V CB 1.541 33.238 31.823 -0.211 0.000 1.045 278 V HN 0.443 nan 8.190 nan 0.000 0.465 279 N N 4.035 122.550 118.700 -0.308 0.000 2.408 279 N HA 0.435 5.165 4.740 -0.017 0.000 0.257 279 N C -1.351 173.853 175.510 -0.510 0.000 1.064 279 N CA -2.265 50.574 53.050 -0.352 0.000 0.952 279 N CB 1.466 39.805 38.487 -0.246 0.000 1.093 279 N HN 0.513 nan 8.380 nan 0.000 0.490 280 P HA -0.092 nan 4.420 nan 0.000 0.217 280 P C 0.286 177.229 177.300 -0.595 0.000 1.150 280 P CA 1.046 63.507 63.100 -1.066 0.000 0.832 280 P CB 0.425 31.048 31.700 -1.796 0.000 0.787 281 D N -0.269 119.868 120.400 -0.439 0.000 2.158 281 D HA -0.121 4.509 4.640 -0.017 0.000 0.197 281 D C 2.119 178.286 176.300 -0.222 0.000 0.995 281 D CA 1.340 55.175 54.000 -0.274 0.000 0.846 281 D CB -0.586 40.087 40.800 -0.211 0.000 0.941 281 D HN 0.147 nan 8.370 nan 0.000 0.456 282 S N 0.087 115.645 115.700 -0.237 0.000 2.355 282 S HA -0.093 4.367 4.470 -0.017 0.000 0.222 282 S C 2.209 176.721 174.600 -0.146 0.000 1.031 282 S CA 0.981 59.078 58.200 -0.170 0.000 0.993 282 S CB -0.302 62.801 63.200 -0.161 0.000 0.859 282 S HN 0.486 nan 8.310 nan 0.000 0.453 283 I N -0.283 120.155 120.570 -0.220 0.000 2.286 283 I HA -0.031 4.129 4.170 -0.017 0.000 0.245 283 I C 2.034 178.111 176.117 -0.068 0.000 1.104 283 I CA 1.238 62.461 61.300 -0.129 0.000 1.397 283 I CB -0.534 37.278 38.000 -0.313 0.000 1.072 283 I HN 0.142 nan 8.210 nan 0.000 0.417 284 I N 1.998 122.473 120.570 -0.159 0.000 2.133 284 I HA -0.223 3.937 4.170 -0.017 0.000 0.238 284 I C 2.325 178.389 176.117 -0.088 0.000 1.074 284 I CA 1.488 62.717 61.300 -0.118 0.000 1.342 284 I CB -0.680 37.230 38.000 -0.151 0.000 1.053 284 I HN 0.297 nan 8.210 nan 0.000 0.404 285 N N 1.164 119.805 118.700 -0.099 0.000 2.188 285 N HA -0.099 4.631 4.740 -0.017 0.000 0.184 285 N C 1.881 177.358 175.510 -0.056 0.000 1.018 285 N CA 1.503 54.508 53.050 -0.075 0.000 0.858 285 N CB -0.680 37.758 38.487 -0.081 0.000 0.989 285 N HN 0.416 nan 8.380 nan 0.000 0.426 286 G N 0.509 109.282 108.800 -0.045 0.000 2.470 286 G HA2 -0.213 3.737 3.960 -0.017 0.000 0.220 286 G HA3 -0.213 3.737 3.960 -0.017 0.000 0.220 286 G C 1.642 176.539 174.900 -0.005 0.000 1.121 286 G CA 1.217 46.308 45.100 -0.014 0.000 0.766 286 G HN 0.505 nan 8.290 nan 0.000 0.553 287 S N -0.268 115.426 115.700 -0.009 0.000 2.461 287 S HA -0.001 4.458 4.470 -0.017 0.000 0.228 287 S C 0.876 175.430 174.600 -0.075 0.000 1.005 287 S CA 0.181 58.359 58.200 -0.035 0.000 0.942 287 S CB -0.047 63.124 63.200 -0.048 0.000 0.776 287 S HN 0.279 nan 8.310 nan 0.000 0.514 288 D N 2.061 122.422 120.400 -0.065 0.000 2.455 288 D HA 0.069 4.699 4.640 -0.017 0.000 0.241 288 D C 0.474 176.733 176.300 -0.070 0.000 1.138 288 D CA 0.067 54.028 54.000 -0.064 0.000 0.877 288 D CB 0.532 41.301 40.800 -0.050 0.000 1.187 288 D HN 0.079 nan 8.370 nan 0.000 0.451 289 N N 2.865 121.522 118.700 -0.072 0.000 2.364 289 N HA -0.184 4.546 4.740 -0.017 0.000 0.183 289 N C 1.435 176.915 175.510 -0.050 0.000 1.022 289 N CA 0.890 53.895 53.050 -0.075 0.000 0.883 289 N CB -0.069 38.380 38.487 -0.062 0.000 0.965 289 N HN 0.528 nan 8.380 nan 0.000 0.438 290 K N 0.568 120.945 120.400 -0.037 0.000 2.152 290 K HA -0.031 4.279 4.320 -0.017 0.000 0.206 290 K C 1.685 178.269 176.600 -0.027 0.000 1.048 290 K CA 1.132 57.404 56.287 -0.025 0.000 0.933 290 K CB -0.380 32.108 32.500 -0.020 0.000 0.721 290 K HN 0.251 nan 8.250 nan 0.000 0.447 291 I N 0.194 120.741 120.570 -0.038 0.000 2.729 291 I HA 0.087 4.247 4.170 -0.017 0.000 0.256 291 I C 2.326 178.415 176.117 -0.047 0.000 1.115 291 I CA 0.601 61.879 61.300 -0.037 0.000 1.446 291 I CB -0.271 37.707 38.000 -0.036 0.000 1.176 291 I HN 0.230 nan 8.210 nan 0.000 0.446 292 A N 1.157 123.933 122.820 -0.075 0.000 1.972 292 A HA -0.070 4.239 4.320 -0.017 0.000 0.219 292 A C 2.091 179.584 177.584 -0.151 0.000 1.169 292 A CA 1.353 53.313 52.037 -0.128 0.000 0.635 292 A CB -0.607 18.278 19.000 -0.192 0.000 0.810 292 A HN 0.425 nan 8.150 nan 0.000 0.446 293 L N -0.797 120.366 121.223 -0.099 0.000 2.607 293 L HA 0.273 4.603 4.340 -0.017 0.000 0.228 293 L C 1.111 177.991 176.870 0.016 0.000 1.123 293 L CA -0.164 54.655 54.840 -0.035 0.000 0.890 293 L CB -0.255 41.794 42.059 -0.018 0.000 1.103 293 L HN 0.345 nan 8.230 nan 0.000 0.468 294 A N 0.854 123.672 122.820 -0.002 0.000 2.371 294 A HA 0.622 4.932 4.320 -0.017 0.000 0.257 294 A C 0.501 178.086 177.584 0.002 0.000 1.089 294 A CA -0.158 51.885 52.037 0.010 0.000 0.794 294 A CB 0.390 19.385 19.000 -0.007 0.000 1.029 294 A HN 0.219 nan 8.150 nan 0.000 0.488 295 A N 2.792 125.620 122.820 0.012 0.000 2.454 295 A HA 0.572 4.881 4.320 -0.017 0.000 0.260 295 A C 0.295 177.776 177.584 -0.171 0.000 1.106 295 A CA -0.179 51.801 52.037 -0.095 0.000 0.780 295 A CB 0.016 18.995 19.000 -0.034 0.000 1.044 295 A HN 0.702 nan 8.150 nan 0.000 0.498 296 R N 2.757 123.119 120.500 -0.230 0.000 2.621 296 R HA 0.484 4.813 4.340 -0.017 0.000 0.284 296 R C -3.189 172.963 176.300 -0.248 0.000 0.998 296 R CA -2.265 53.720 56.100 -0.191 0.000 0.895 296 R CB 1.836 32.075 30.300 -0.103 0.000 1.195 296 R HN 0.485 nan 8.270 nan 0.000 0.450 297 P HA 0.069 nan 4.420 nan 0.000 0.268 297 P C -0.157 177.079 177.300 -0.106 0.000 1.205 297 P CA -0.204 62.783 63.100 -0.189 0.000 0.771 297 P CB 0.713 32.337 31.700 -0.127 0.000 0.858 298 V N -0.161 119.703 119.914 -0.083 0.000 2.715 298 V HA 0.581 4.691 4.120 -0.017 0.000 0.310 298 V C -0.108 176.097 176.094 0.184 0.000 1.054 298 V CA -1.184 61.144 62.300 0.047 0.000 0.928 298 V CB 1.839 33.647 31.823 -0.026 0.000 1.007 298 V HN 0.455 nan 8.190 nan 0.000 0.437 299 K N 3.204 123.752 120.400 0.246 0.000 2.213 299 K HA 0.773 5.083 4.320 -0.017 0.000 0.270 299 K C 0.082 176.892 176.600 0.351 0.000 1.002 299 K CA -0.273 56.161 56.287 0.245 0.000 0.868 299 K CB 1.437 34.018 32.500 0.134 0.000 1.093 299 K HN 1.197 nan 8.250 nan 0.000 0.454 300 A N 5.166 128.166 122.820 0.299 0.000 2.477 300 A HA 0.250 4.560 4.320 -0.017 0.000 0.246 300 A C -0.072 177.467 177.584 -0.076 0.000 1.078 300 A CA -0.364 51.649 52.037 -0.041 0.000 0.770 300 A CB 0.052 18.993 19.000 -0.098 0.000 1.011 300 A HN 0.686 nan 8.150 nan 0.000 0.494 301 I N 3.295 123.749 120.570 -0.194 0.000 2.287 301 I HA 0.215 4.374 4.170 -0.017 0.000 0.290 301 I C 0.008 176.029 176.117 -0.161 0.000 1.069 301 I CA 0.359 61.593 61.300 -0.110 0.000 1.237 301 I CB 0.156 38.111 38.000 -0.075 0.000 1.418 301 I HN 0.509 nan 8.210 nan 0.000 0.481 302 T N 7.521 122.016 114.554 -0.099 0.000 2.893 302 T HA 0.460 4.799 4.350 -0.017 0.000 0.324 302 T C -1.589 173.075 174.700 -0.060 0.000 1.082 302 T CA -0.914 61.134 62.100 -0.086 0.000 0.983 302 T CB 1.207 70.043 68.868 -0.053 0.000 1.005 302 T HN 0.435 nan 8.240 nan 0.000 0.475 303 P HA 0.516 nan 4.420 nan 0.000 0.278 303 P C -2.995 174.224 177.300 -0.135 0.000 1.266 303 P CA -2.013 61.034 63.100 -0.090 0.000 0.807 303 P CB -0.082 31.579 31.700 -0.065 0.000 1.094 304 P HA 0.068 nan 4.420 nan 0.000 0.266 304 P C -0.356 176.787 177.300 -0.262 0.000 1.195 304 P CA 0.337 63.253 63.100 -0.306 0.000 0.768 304 P CB -0.056 31.327 31.700 -0.528 0.000 0.838 305 T N 5.009 119.402 114.554 -0.268 0.000 2.794 305 T HA 0.258 4.598 4.350 -0.017 0.000 0.296 305 T C -2.146 172.416 174.700 -0.230 0.000 0.949 305 T CA -1.142 60.829 62.100 -0.216 0.000 1.101 305 T CB -0.166 68.570 68.868 -0.219 0.000 0.905 305 T HN 0.272 nan 8.240 nan 0.000 0.516 306 P HA 0.156 nan 4.420 nan 0.000 0.268 306 P C -0.365 176.854 177.300 -0.135 0.000 1.208 306 P CA -0.406 62.610 63.100 -0.140 0.000 0.777 306 P CB 0.273 31.915 31.700 -0.096 0.000 0.875 307 A N 2.753 125.506 122.820 -0.111 0.000 2.573 307 A HA -0.007 4.303 4.320 -0.017 0.000 0.266 307 A C 0.237 177.760 177.584 -0.101 0.000 1.007 307 A CA 0.303 52.281 52.037 -0.099 0.000 0.878 307 A CB -1.006 17.949 19.000 -0.074 0.000 0.886 307 A HN 0.366 nan 8.150 nan 0.000 0.507 308 V N 5.811 125.656 119.914 -0.116 0.000 2.432 308 V HA 0.116 4.225 4.120 -0.017 0.000 0.271 308 V C 1.631 177.678 176.094 -0.078 0.000 1.046 308 V CA -0.136 62.104 62.300 -0.099 0.000 0.945 308 V CB 0.813 32.563 31.823 -0.121 0.000 0.992 308 V HN 1.050 nan 8.190 nan 0.000 0.471 309 R N 3.477 123.940 120.500 -0.061 0.000 2.096 309 R HA -0.035 4.295 4.340 -0.017 0.000 0.235 309 R C 1.399 177.674 176.300 -0.041 0.000 1.127 309 R CA 1.308 57.373 56.100 -0.058 0.000 0.968 309 R CB -0.036 30.233 30.300 -0.052 0.000 0.861 309 R HN 0.795 nan 8.270 nan 0.000 0.440 310 A N 1.080 123.904 122.820 0.006 0.000 3.077 310 A HA 0.244 4.554 4.320 -0.017 0.000 0.255 310 A C -0.614 177.059 177.584 0.147 0.000 1.728 310 A CA 0.049 52.145 52.037 0.098 0.000 1.383 310 A CB 0.095 19.174 19.000 0.132 0.000 1.097 310 A HN 0.048 nan 8.150 nan 0.000 0.634 311 S N 0.273 116.019 115.700 0.076 0.000 2.570 311 S HA 0.507 4.966 4.470 -0.017 0.000 0.286 311 S C -0.909 173.748 174.600 0.095 0.000 1.099 311 S CA -0.589 57.670 58.200 0.098 0.000 0.913 311 S CB 1.186 64.361 63.200 -0.042 0.000 1.085 311 S HN 0.667 nan 8.310 nan 0.000 0.480 312 W N 4.068 125.380 121.300 0.020 0.000 2.357 312 W HA 0.527 5.177 4.660 -0.018 0.000 0.317 312 W C -1.759 174.600 176.519 -0.266 0.000 1.101 312 W CA -0.528 56.764 57.345 -0.088 0.000 1.380 312 W CB 0.421 29.953 29.460 0.121 0.000 1.266 312 W HN 0.332 nan 8.180 nan 0.000 0.419 313 V N 7.705 127.169 119.914 -0.750 0.000 2.398 313 V HA 0.418 4.528 4.120 -0.017 0.000 0.286 313 V C 0.031 175.717 176.094 -0.680 0.000 1.026 313 V CA -0.341 61.487 62.300 -0.786 0.000 0.868 313 V CB 1.139 32.023 31.823 -1.566 0.000 0.982 313 V HN 0.660 nan 8.190 nan 0.000 0.443 314 H N 2.510 121.526 119.070 -0.090 0.000 2.948 314 H HA 0.902 5.448 4.556 -0.017 0.000 0.315 314 H C -1.290 174.305 175.328 0.444 0.000 1.360 314 H CA -1.309 54.815 56.048 0.128 0.000 1.125 314 H CB 2.239 32.107 29.762 0.176 0.000 1.844 314 H HN 0.439 nan 8.280 nan 0.000 0.529 315 K N 1.252 121.777 120.400 0.208 0.000 2.575 315 K HA 0.238 4.548 4.320 -0.017 0.000 0.255 315 K C -1.355 175.350 176.600 0.177 0.000 0.953 315 K CA -0.051 56.298 56.287 0.103 0.000 0.840 315 K CB 2.006 34.539 32.500 0.056 0.000 1.303 315 K HN 0.919 nan 8.250 nan 0.000 0.438 316 T N -0.045 114.623 114.554 0.189 0.000 2.918 316 T HA 0.857 5.197 4.350 -0.017 0.000 0.283 316 T C 0.317 175.107 174.700 0.149 0.000 1.001 316 T CA -0.435 61.813 62.100 0.246 0.000 1.041 316 T CB 1.594 70.515 68.868 0.089 0.000 1.028 316 T HN 0.656 nan 8.240 nan 0.000 0.511 317 G N -0.568 108.323 108.800 0.152 0.000 2.766 317 G HA2 0.708 4.658 3.960 -0.017 0.000 0.297 317 G HA3 0.708 4.658 3.960 -0.017 0.000 0.297 317 G C -1.450 173.536 174.900 0.144 0.000 1.431 317 G CA -0.532 44.660 45.100 0.154 0.000 1.042 317 G HN 1.089 nan 8.290 nan 0.000 0.542 318 A N 0.839 123.741 122.820 0.136 0.000 2.539 318 A HA 0.990 5.299 4.320 -0.017 0.000 0.296 318 A C 0.134 177.806 177.584 0.147 0.000 1.073 318 A CA 0.050 52.173 52.037 0.144 0.000 0.700 318 A CB 1.821 20.869 19.000 0.081 0.000 1.296 318 A HN 1.830 nan 8.150 nan 0.000 0.405 319 T N -2.140 112.539 114.554 0.209 0.000 2.762 319 T HA 0.617 4.957 4.350 -0.017 0.000 0.272 319 T C 1.352 176.159 174.700 0.177 0.000 0.982 319 T CA 0.198 62.400 62.100 0.170 0.000 1.013 319 T CB 0.920 69.933 68.868 0.242 0.000 1.309 319 T HN 1.451 nan 8.240 nan 0.000 0.572 320 G N -0.295 108.595 108.800 0.149 0.000 2.442 320 G HA2 0.122 4.072 3.960 -0.017 0.000 0.219 320 G HA3 0.122 4.072 3.960 -0.017 0.000 0.219 320 G C 1.195 176.189 174.900 0.157 0.000 1.141 320 G CA 0.664 45.840 45.100 0.126 0.000 0.763 320 G HN 1.152 nan 8.290 nan 0.000 0.554 321 G N -1.425 107.519 108.800 0.240 0.000 3.192 321 G HA2 0.473 4.423 3.960 -0.017 0.000 0.239 321 G HA3 0.473 4.423 3.960 -0.017 0.000 0.239 321 G C -0.382 174.529 174.900 0.018 0.000 1.084 321 G CA -0.448 44.727 45.100 0.125 0.000 0.784 321 G HN 0.196 nan 8.290 nan 0.000 0.540 322 F N -0.483 119.597 119.950 0.216 0.000 2.599 322 F HA 0.696 5.212 4.527 -0.018 0.000 0.311 322 F C 0.280 176.214 175.800 0.224 0.000 1.076 322 F CA -1.096 57.069 58.000 0.276 0.000 0.937 322 F CB 2.514 41.700 39.000 0.310 0.000 1.282 322 F HN 0.008 nan 8.300 nan 0.000 0.460 323 G N 0.909 109.971 108.800 0.436 0.000 2.723 323 G HA2 0.590 4.539 3.960 -0.017 0.000 0.295 323 G HA3 0.590 4.539 3.960 -0.017 0.000 0.295 323 G C -1.613 173.444 174.900 0.262 0.000 1.464 323 G CA -0.578 44.663 45.100 0.235 0.000 1.012 323 G HN 0.569 nan 8.290 nan 0.000 0.522 324 S N 0.172 115.998 115.700 0.210 0.000 2.634 324 S HA 0.815 5.274 4.470 -0.017 0.000 0.296 324 S C -1.744 173.033 174.600 0.296 0.000 1.104 324 S CA -0.653 57.693 58.200 0.242 0.000 0.920 324 S CB 2.082 65.423 63.200 0.235 0.000 1.111 324 S HN 0.694 nan 8.310 nan 0.000 0.493 325 Y N 0.469 120.861 120.300 0.154 0.000 2.480 325 Y HA 0.581 5.120 4.550 -0.018 0.000 0.329 325 Y C -1.895 174.142 175.900 0.227 0.000 1.127 325 Y CA -0.738 57.468 58.100 0.176 0.000 1.037 325 Y CB 0.977 39.541 38.460 0.175 0.000 1.320 325 Y HN 0.486 nan 8.280 nan 0.000 0.446 326 V N 4.413 124.147 119.914 -0.301 0.000 2.709 326 V HA 0.982 5.092 4.120 -0.017 0.000 0.308 326 V C -0.794 175.039 176.094 -0.435 0.000 1.062 326 V CA -0.336 61.867 62.300 -0.162 0.000 0.901 326 V CB 1.495 33.467 31.823 0.248 0.000 1.003 326 V HN 0.997 nan 8.190 nan 0.000 0.425 327 A N 4.498 127.103 122.820 -0.360 0.000 2.520 327 A HA 1.027 5.337 4.320 -0.017 0.000 0.298 327 A C -1.283 176.040 177.584 -0.436 0.000 1.051 327 A CA -0.498 51.207 52.037 -0.552 0.000 0.690 327 A CB 1.767 20.331 19.000 -0.728 0.000 1.281 327 A HN 1.373 nan 8.150 nan 0.000 0.402 328 F N -0.624 118.881 119.950 -0.743 0.000 2.645 328 F HA 0.842 5.359 4.527 -0.018 0.000 0.310 328 F C -1.322 174.103 175.800 -0.625 0.000 1.102 328 F CA -1.380 56.249 58.000 -0.619 0.000 0.952 328 F CB 1.288 39.989 39.000 -0.499 0.000 1.326 328 F HN 0.291 nan 8.300 nan 0.000 0.456 329 I N 2.429 122.776 120.570 -0.371 0.000 2.495 329 I HA 0.340 4.500 4.170 -0.017 0.000 0.277 329 I C -2.170 173.806 176.117 -0.235 0.000 1.045 329 I CA -1.828 59.220 61.300 -0.420 0.000 1.135 329 I CB 1.757 39.348 38.000 -0.681 0.000 1.241 329 I HN 0.374 nan 8.210 nan 0.000 0.469 330 P HA -0.203 nan 4.420 nan 0.000 0.216 330 P C 1.472 178.696 177.300 -0.126 0.000 1.153 330 P CA 1.112 64.160 63.100 -0.086 0.000 0.858 330 P CB 0.403 32.067 31.700 -0.059 0.000 0.789 331 E N 0.017 120.135 120.200 -0.136 0.000 2.130 331 E HA -0.211 4.129 4.350 -0.017 0.000 0.196 331 E C 1.254 177.774 176.600 -0.133 0.000 0.998 331 E CA 1.506 57.840 56.400 -0.110 0.000 0.806 331 E CB -0.404 29.252 29.700 -0.073 0.000 0.738 331 E HN 0.015 nan 8.360 nan 0.000 0.459 332 K N 0.337 120.616 120.400 -0.201 0.000 2.358 332 K HA 0.066 4.376 4.320 -0.017 0.000 0.197 332 K C -0.317 176.168 176.600 -0.191 0.000 1.025 332 K CA 0.286 56.456 56.287 -0.196 0.000 1.104 332 K CB 0.674 33.016 32.500 -0.263 0.000 0.855 332 K HN 0.088 nan 8.250 nan 0.000 0.531 333 E N 0.268 120.362 120.200 -0.176 0.000 2.440 333 E HA -0.243 4.097 4.350 -0.017 0.000 0.246 333 E C -0.390 176.110 176.600 -0.167 0.000 1.165 333 E CA 0.484 56.781 56.400 -0.172 0.000 0.726 333 E CB -2.105 27.487 29.700 -0.179 0.000 1.271 333 E HN 0.122 nan 8.360 nan 0.000 0.397 334 L N -0.623 120.504 121.223 -0.160 0.000 2.386 334 L HA 0.806 5.135 4.340 -0.017 0.000 0.271 334 L C 0.261 177.060 176.870 -0.118 0.000 0.993 334 L CA 0.334 55.102 54.840 -0.120 0.000 0.819 334 L CB 2.128 44.100 42.059 -0.144 0.000 1.294 334 L HN 0.153 nan 8.230 nan 0.000 0.414 335 G N 3.959 112.721 108.800 -0.064 0.000 2.623 335 G HA2 0.602 4.551 3.960 -0.017 0.000 0.290 335 G HA3 0.602 4.551 3.960 -0.017 0.000 0.290 335 G C -2.239 172.657 174.900 -0.006 0.000 1.437 335 G CA -0.452 44.611 45.100 -0.063 0.000 0.798 335 G HN 0.759 nan 8.290 nan 0.000 0.488 336 I N -0.144 120.426 120.570 -0.001 0.000 2.752 336 I HA 0.643 4.803 4.170 -0.017 0.000 0.295 336 I C -1.318 174.854 176.117 0.092 0.000 1.219 336 I CA -0.995 60.349 61.300 0.074 0.000 1.030 336 I CB 2.307 40.377 38.000 0.118 0.000 1.259 336 I HN 0.377 nan 8.210 nan 0.000 0.423 337 V N 7.362 127.365 119.914 0.150 0.000 2.540 337 V HA 0.531 4.641 4.120 -0.017 0.000 0.302 337 V C -0.455 175.763 176.094 0.207 0.000 1.035 337 V CA -0.440 61.965 62.300 0.176 0.000 0.873 337 V CB 1.830 33.769 31.823 0.193 0.000 0.992 337 V HN 0.636 nan 8.190 nan 0.000 0.428 338 M N 6.282 126.016 119.600 0.223 0.000 2.142 338 M HA 0.600 5.070 4.480 -0.017 0.000 0.299 338 M C -1.347 175.051 176.300 0.164 0.000 0.960 338 M CA -0.159 55.275 55.300 0.224 0.000 0.920 338 M CB 1.868 34.651 32.600 0.304 0.000 1.541 338 M HN 0.371 nan 8.290 nan 0.000 0.429 339 L N 2.908 124.133 121.223 0.003 0.000 2.356 339 L HA 0.984 5.313 4.340 -0.017 0.000 0.277 339 L C -0.447 176.282 176.870 -0.236 0.000 0.996 339 L CA -0.706 53.991 54.840 -0.238 0.000 0.822 339 L CB 1.846 43.437 42.059 -0.781 0.000 1.256 339 L HN 0.806 nan 8.230 nan 0.000 0.413 340 A N 1.930 124.860 122.820 0.183 0.000 2.475 340 A HA 0.571 4.881 4.320 -0.017 0.000 0.301 340 A C -0.406 177.537 177.584 0.597 0.000 1.059 340 A CA -0.751 51.536 52.037 0.417 0.000 0.710 340 A CB 1.322 20.566 19.000 0.407 0.000 1.288 340 A HN 0.751 nan 8.150 nan 0.000 0.408 341 N N 1.269 120.245 118.700 0.461 0.000 2.575 341 N HA 0.141 4.871 4.740 -0.017 0.000 0.275 341 N C -0.393 175.119 175.510 0.003 0.000 1.202 341 N CA -0.047 52.949 53.050 -0.089 0.000 0.945 341 N CB 0.271 38.655 38.487 -0.171 0.000 1.247 341 N HN 0.597 nan 8.380 nan 0.000 0.510 342 K N 0.238 120.737 120.400 0.166 0.000 2.498 342 K HA 0.220 4.530 4.320 -0.017 0.000 0.254 342 K C -1.473 175.311 176.600 0.307 0.000 0.933 342 K CA -0.717 55.688 56.287 0.198 0.000 0.806 342 K CB 1.357 33.969 32.500 0.187 0.000 1.301 342 K HN -0.039 nan 8.250 nan 0.000 0.432 343 N N 3.987 122.824 118.700 0.229 0.000 2.448 343 N HA 0.079 4.809 4.740 -0.017 0.000 0.250 343 N C -1.374 174.247 175.510 0.186 0.000 1.136 343 N CA -0.005 53.155 53.050 0.182 0.000 0.953 343 N CB -0.232 38.333 38.487 0.131 0.000 1.251 343 N HN 0.447 nan 8.380 nan 0.000 0.502 344 Y N 1.401 121.746 120.300 0.074 0.000 2.534 344 Y HA 0.765 5.304 4.550 -0.018 0.000 0.329 344 Y C -2.458 173.462 175.900 0.033 0.000 1.154 344 Y CA -3.136 54.992 58.100 0.046 0.000 1.192 344 Y CB -0.034 38.449 38.460 0.038 0.000 1.275 344 Y HN 0.271 nan 8.280 nan 0.000 0.491 345 P HA 0.013 nan 4.420 nan 0.000 0.262 345 P C 0.010 177.201 177.300 -0.180 0.000 1.182 345 P CA 0.285 63.348 63.100 -0.062 0.000 0.761 345 P CB 0.705 32.417 31.700 0.019 0.000 0.795 346 N N 4.630 123.219 118.700 -0.185 0.000 2.091 346 N HA -0.157 4.573 4.740 -0.017 0.000 0.193 346 N C -0.890 174.514 175.510 -0.177 0.000 1.021 346 N CA 1.906 54.830 53.050 -0.210 0.000 0.862 346 N CB -1.880 36.513 38.487 -0.158 0.000 1.018 346 N HN 0.464 nan 8.380 nan 0.000 0.429 347 P HA -0.024 nan 4.420 nan 0.000 0.218 347 P C 1.087 178.365 177.300 -0.036 0.000 1.149 347 P CA 1.412 64.467 63.100 -0.075 0.000 0.817 347 P CB -0.076 31.595 31.700 -0.049 0.000 0.785 348 A N 0.167 122.996 122.820 0.015 0.000 1.933 348 A HA -0.229 4.080 4.320 -0.017 0.000 0.218 348 A C 2.226 179.895 177.584 0.141 0.000 1.175 348 A CA 1.486 53.588 52.037 0.109 0.000 0.628 348 A CB -0.986 18.155 19.000 0.236 0.000 0.814 348 A HN 0.104 nan 8.150 nan 0.000 0.444 349 R N -0.685 119.847 120.500 0.053 0.000 2.062 349 R HA -0.073 4.256 4.340 -0.017 0.000 0.231 349 R C 2.013 178.244 176.300 -0.115 0.000 1.136 349 R CA 1.554 57.656 56.100 0.002 0.000 0.948 349 R CB -0.732 29.435 30.300 -0.223 0.000 0.845 349 R HN 0.380 nan 8.270 nan 0.000 0.430 350 V N 1.617 121.357 119.914 -0.290 0.000 2.427 350 V HA -0.233 3.877 4.120 -0.017 0.000 0.248 350 V C 1.913 178.071 176.094 0.106 0.000 1.051 350 V CA 2.113 64.294 62.300 -0.198 0.000 1.048 350 V CB -0.608 31.112 31.823 -0.172 0.000 0.666 350 V HN 0.352 nan 8.190 nan 0.000 0.456 351 D N 0.555 120.997 120.400 0.071 0.000 2.084 351 D HA -0.172 4.457 4.640 -0.017 0.000 0.194 351 D C 2.152 178.580 176.300 0.212 0.000 0.990 351 D CA 1.595 55.675 54.000 0.133 0.000 0.826 351 D CB -0.178 40.666 40.800 0.073 0.000 0.971 351 D HN 0.344 nan 8.370 nan 0.000 0.453 352 A N 0.619 123.539 122.820 0.167 0.000 1.883 352 A HA -0.073 4.236 4.320 -0.017 0.000 0.217 352 A C 2.431 180.152 177.584 0.228 0.000 1.186 352 A CA 2.540 54.672 52.037 0.159 0.000 0.624 352 A CB -1.347 17.725 19.000 0.120 0.000 0.822 352 A HN 0.383 nan 8.150 nan 0.000 0.444 353 A N -1.834 121.183 122.820 0.329 0.000 1.883 353 A HA -0.193 4.117 4.320 -0.017 0.000 0.217 353 A C 2.028 179.925 177.584 0.521 0.000 1.186 353 A CA 1.671 53.988 52.037 0.467 0.000 0.624 353 A CB -0.940 18.519 19.000 0.765 0.000 0.822 353 A HN 0.860 nan 8.150 nan 0.000 0.444 354 W N 0.550 122.071 121.300 0.369 0.000 2.381 354 W HA -0.146 4.503 4.660 -0.018 0.000 0.301 354 W C 2.315 178.964 176.519 0.216 0.000 1.205 354 W CA 1.778 59.305 57.345 0.304 0.000 1.285 354 W CB -0.030 29.464 29.460 0.058 0.000 1.133 354 W HN 0.327 nan 8.180 nan 0.000 0.521 355 Q N 0.330 120.292 119.800 0.270 0.000 2.096 355 Q HA -0.215 4.114 4.340 -0.017 0.000 0.204 355 Q C 2.222 178.190 176.000 -0.054 0.000 0.982 355 Q CA 2.165 58.008 55.803 0.067 0.000 0.850 355 Q CB -0.875 27.948 28.738 0.140 0.000 0.901 355 Q HN 0.475 nan 8.270 nan 0.000 0.422 356 I N 0.245 120.829 120.570 0.022 0.000 2.163 356 I HA -0.263 3.897 4.170 -0.017 0.000 0.240 356 I C 2.298 178.398 176.117 -0.029 0.000 1.081 356 I CA 0.886 62.183 61.300 -0.004 0.000 1.353 356 I CB -0.258 37.762 38.000 0.033 0.000 1.054 356 I HN 0.122 nan 8.210 nan 0.000 0.407 357 L N 0.256 121.487 121.223 0.013 0.000 2.093 357 L HA -0.189 4.141 4.340 -0.017 0.000 0.208 357 L C 2.309 179.129 176.870 -0.083 0.000 1.085 357 L CA 1.243 56.090 54.840 0.011 0.000 0.755 357 L CB -0.805 41.332 42.059 0.129 0.000 0.904 357 L HN 0.332 nan 8.230 nan 0.000 0.435 358 N N 0.747 119.251 118.700 -0.326 0.000 2.120 358 N HA -0.176 4.554 4.740 -0.017 0.000 0.188 358 N C 1.789 177.180 175.510 -0.198 0.000 1.024 358 N CA 1.611 54.405 53.050 -0.427 0.000 0.852 358 N CB -0.033 37.714 38.487 -1.234 0.000 1.003 358 N HN 0.270 nan 8.380 nan 0.000 0.424 359 A N 0.032 122.746 122.820 -0.176 0.000 1.972 359 A HA -0.018 4.292 4.320 -0.017 0.000 0.219 359 A C 2.071 179.628 177.584 -0.046 0.000 1.169 359 A CA 0.994 52.976 52.037 -0.092 0.000 0.635 359 A CB -0.495 18.455 19.000 -0.085 0.000 0.810 359 A HN 0.380 nan 8.150 nan 0.000 0.446 360 L N -0.656 120.551 121.223 -0.025 0.000 2.585 360 L HA 0.061 4.390 4.340 -0.017 0.000 0.226 360 L C 1.626 178.581 176.870 0.141 0.000 1.113 360 L CA -0.169 54.695 54.840 0.040 0.000 0.876 360 L CB -0.184 41.899 42.059 0.041 0.000 1.072 360 L HN 0.551 nan 8.230 nan 0.000 0.468 361 Q N 0.000 119.849 119.800 0.081 0.000 2.315 361 Q HA 0.000 4.330 4.340 -0.017 0.000 0.214 361 Q CA 0.000 55.860 55.803 0.096 0.000 1.022 361 Q CB 0.000 28.825 28.738 0.145 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481