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 3o87_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 XXXXXXXIAL 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 0.000 177.522 177.584 -0.104 0.000 1.274 4 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 4 A CB 0.000 19.005 19.000 0.008 0.000 0.831 5 P HA 0.131 nan 4.420 nan 0.000 0.266 5 P C 0.877 178.089 177.300 -0.146 0.000 1.193 5 P CA 0.029 63.014 63.100 -0.191 0.000 0.770 5 P CB 0.579 32.086 31.700 -0.321 0.000 0.836 6 Q N 1.389 121.139 119.800 -0.083 0.000 2.170 6 Q HA -0.254 4.075 4.340 -0.019 0.000 0.203 6 Q C 1.927 177.891 176.000 -0.060 0.000 0.976 6 Q CA 1.358 57.136 55.803 -0.042 0.000 0.858 6 Q CB -0.020 28.704 28.738 -0.023 0.000 0.907 6 Q HN 0.495 nan 8.270 nan 0.000 0.433 7 Q N 0.058 119.790 119.800 -0.113 0.000 2.084 7 Q HA -0.185 4.143 4.340 -0.019 0.000 0.202 7 Q C 1.969 177.880 176.000 -0.147 0.000 0.978 7 Q CA 1.512 57.240 55.803 -0.125 0.000 0.844 7 Q CB -0.034 28.605 28.738 -0.165 0.000 0.898 7 Q HN 0.507 nan 8.270 nan 0.000 0.426 8 I N 0.437 120.874 120.570 -0.223 0.000 2.233 8 I HA -0.249 3.909 4.170 -0.019 0.000 0.243 8 I C 2.240 178.313 176.117 -0.074 0.000 1.093 8 I CA 1.148 62.325 61.300 -0.205 0.000 1.380 8 I CB -0.457 37.346 38.000 -0.329 0.000 1.067 8 I HN 0.302 nan 8.210 nan 0.000 0.413 9 N N 1.312 120.048 118.700 0.060 0.000 2.036 9 N HA -0.260 4.468 4.740 -0.019 0.000 0.195 9 N C 1.506 177.112 175.510 0.160 0.000 1.037 9 N CA 2.186 55.379 53.050 0.239 0.000 0.855 9 N CB -0.052 38.587 38.487 0.252 0.000 1.033 9 N HN 0.176 nan 8.380 nan 0.000 0.423 10 D N -0.122 120.324 120.400 0.076 0.000 2.092 10 D HA -0.151 4.478 4.640 -0.019 0.000 0.193 10 D C 1.935 178.252 176.300 0.028 0.000 0.994 10 D CA 0.858 54.896 54.000 0.062 0.000 0.828 10 D CB -0.529 40.286 40.800 0.025 0.000 0.963 10 D HN 0.348 nan 8.370 nan 0.000 0.450 11 I N 0.475 121.027 120.570 -0.030 0.000 2.226 11 I HA -0.224 3.934 4.170 -0.019 0.000 0.245 11 I C 2.169 178.237 176.117 -0.081 0.000 1.100 11 I CA 0.938 62.212 61.300 -0.044 0.000 1.374 11 I CB -0.170 37.795 38.000 -0.059 0.000 1.057 11 I HN -0.164 nan 8.210 nan 0.000 0.413 12 V N 0.312 120.110 119.914 -0.193 0.000 2.237 12 V HA -0.360 3.749 4.120 -0.019 0.000 0.245 12 V C 2.409 178.379 176.094 -0.207 0.000 1.046 12 V CA 2.542 64.638 62.300 -0.341 0.000 1.007 12 V CB -1.155 30.111 31.823 -0.928 0.000 0.638 12 V HN 0.491 nan 8.190 nan 0.000 0.445 13 H N -0.069 118.984 119.070 -0.028 0.000 2.321 13 H HA -0.073 4.471 4.556 -0.020 0.000 0.300 13 H C 2.504 177.867 175.328 0.058 0.000 1.087 13 H CA 1.703 57.835 56.048 0.140 0.000 1.319 13 H CB -0.087 29.782 29.762 0.178 0.000 1.379 13 H HN 0.271 nan 8.280 nan 0.000 0.501 14 R N -0.443 120.138 120.500 0.134 0.000 2.189 14 R HA -0.061 4.267 4.340 -0.019 0.000 0.223 14 R C 1.594 177.907 176.300 0.021 0.000 1.092 14 R CA 1.508 57.651 56.100 0.071 0.000 0.989 14 R CB 0.017 30.350 30.300 0.055 0.000 0.876 14 R HN 0.315 nan 8.270 nan 0.000 0.457 15 T N 0.735 115.283 114.554 -0.011 0.000 2.953 15 T HA 0.093 4.432 4.350 -0.019 0.000 0.247 15 T C 1.766 176.406 174.700 -0.101 0.000 1.029 15 T CA 0.419 62.500 62.100 -0.032 0.000 1.144 15 T CB 0.181 69.038 68.868 -0.019 0.000 0.870 15 T HN 0.004 nan 8.240 nan 0.000 0.446 16 I N 1.799 122.253 120.570 -0.193 0.000 2.500 16 I HA -0.047 4.112 4.170 -0.019 0.000 0.252 16 I C 2.505 178.349 176.117 -0.454 0.000 1.142 16 I CA 1.176 62.232 61.300 -0.408 0.000 1.451 16 I CB -1.671 35.868 38.000 -0.769 0.000 1.093 16 I HN 0.235 nan 8.210 nan 0.000 0.430 17 T N 2.258 116.649 114.554 -0.271 0.000 2.708 17 T HA -0.069 4.270 4.350 -0.019 0.000 0.266 17 T C -0.234 174.385 174.700 -0.136 0.000 1.037 17 T CA 1.664 63.658 62.100 -0.176 0.000 1.146 17 T CB -1.078 67.818 68.868 0.047 0.000 0.865 17 T HN 0.219 nan 8.240 nan 0.000 0.435 18 P HA 0.005 nan 4.420 nan 0.000 0.217 18 P C 1.620 178.860 177.300 -0.100 0.000 1.150 18 P CA 0.458 63.518 63.100 -0.067 0.000 0.832 18 P CB -0.167 31.511 31.700 -0.036 0.000 0.787 19 L N -0.239 120.901 121.223 -0.139 0.000 1.990 19 L HA -0.187 4.142 4.340 -0.019 0.000 0.213 19 L C 2.220 178.949 176.870 -0.234 0.000 1.072 19 L CA 1.911 56.647 54.840 -0.174 0.000 0.755 19 L CB -1.332 40.605 42.059 -0.202 0.000 0.889 19 L HN -0.133 nan 8.230 nan 0.000 0.432 20 I N -0.778 119.621 120.570 -0.284 0.000 2.208 20 I HA -0.321 3.837 4.170 -0.019 0.000 0.245 20 I C 2.709 178.735 176.117 -0.152 0.000 1.097 20 I CA 1.704 62.850 61.300 -0.257 0.000 1.363 20 I CB -0.475 37.353 38.000 -0.287 0.000 1.051 20 I HN 0.394 nan 8.210 nan 0.000 0.413 21 E N 0.475 120.607 120.200 -0.114 0.000 2.072 21 E HA -0.258 4.081 4.350 -0.019 0.000 0.191 21 E C 2.368 178.934 176.600 -0.056 0.000 0.985 21 E CA 1.617 57.979 56.400 -0.062 0.000 0.801 21 E CB -0.427 29.248 29.700 -0.040 0.000 0.750 21 E HN 0.704 nan 8.360 nan 0.000 0.452 22 Q N -0.248 119.514 119.800 -0.064 0.000 2.172 22 Q HA -0.016 4.312 4.340 -0.019 0.000 0.200 22 Q C 2.090 178.065 176.000 -0.042 0.000 0.964 22 Q CA 1.565 57.343 55.803 -0.042 0.000 0.855 22 Q CB -0.448 28.270 28.738 -0.034 0.000 0.918 22 Q HN 0.461 nan 8.270 nan 0.000 0.444 23 Q N -1.483 118.268 119.800 -0.082 0.000 2.356 23 Q HA 0.187 4.515 4.340 -0.019 0.000 0.205 23 Q C 0.762 176.725 176.000 -0.061 0.000 0.901 23 Q CA 1.038 56.798 55.803 -0.072 0.000 0.938 23 Q CB 0.471 29.102 28.738 -0.178 0.000 1.081 23 Q HN 0.859 nan 8.270 nan 0.000 0.517 24 K N 0.983 121.344 120.400 -0.066 0.000 3.148 24 K HA -0.191 4.117 4.320 -0.019 0.000 0.267 24 K C 0.004 176.576 176.600 -0.047 0.000 0.996 24 K CA 0.944 57.203 56.287 -0.046 0.000 0.737 24 K CB -2.920 29.564 32.500 -0.025 0.000 1.308 24 K HN 0.373 nan 8.250 nan 0.000 0.470 25 I N -0.003 120.517 120.570 -0.083 0.000 2.416 25 I HA 0.136 4.294 4.170 -0.019 0.000 0.288 25 I C -0.895 175.228 176.117 0.009 0.000 1.051 25 I CA -2.191 59.076 61.300 -0.055 0.000 1.375 25 I CB 1.730 39.632 38.000 -0.163 0.000 1.407 25 I HN 0.165 nan 8.210 nan 0.000 0.516 26 P HA 0.003 nan 4.420 nan 0.000 0.217 26 P C 0.272 177.684 177.300 0.188 0.000 1.151 26 P CA 0.462 63.592 63.100 0.051 0.000 0.828 26 P CB 0.315 31.971 31.700 -0.072 0.000 0.788 27 G N -1.461 107.485 108.800 0.244 0.000 2.742 27 G HA2 0.653 4.601 3.960 -0.019 0.000 0.296 27 G HA3 0.653 4.601 3.960 -0.019 0.000 0.296 27 G C -1.981 173.175 174.900 0.427 0.000 1.436 27 G CA -0.330 44.976 45.100 0.343 0.000 0.928 27 G HN 0.028 nan 8.290 nan 0.000 0.520 28 M N 1.006 120.888 119.600 0.470 0.000 2.465 28 M HA 0.750 5.218 4.480 -0.019 0.000 0.284 28 M C -1.425 175.176 176.300 0.502 0.000 1.212 28 M CA -0.517 55.017 55.300 0.391 0.000 0.910 28 M CB 2.304 35.021 32.600 0.195 0.000 1.725 28 M HN 1.189 nan 8.290 nan 0.000 0.477 29 A N 2.863 125.832 122.820 0.249 0.000 2.414 29 A HA 0.904 5.213 4.320 -0.019 0.000 0.306 29 A C -1.788 175.976 177.584 0.301 0.000 1.054 29 A CA -0.633 51.585 52.037 0.302 0.000 0.724 29 A CB 1.875 20.985 19.000 0.182 0.000 1.267 29 A HN 0.647 nan 8.150 nan 0.000 0.418 30 V N 0.552 120.741 119.914 0.458 0.000 2.841 30 V HA 0.799 4.907 4.120 -0.019 0.000 0.310 30 V C -0.049 176.328 176.094 0.472 0.000 1.090 30 V CA -0.197 62.359 62.300 0.426 0.000 0.930 30 V CB 1.962 34.064 31.823 0.466 0.000 1.014 30 V HN 1.504 nan 8.190 nan 0.000 0.425 31 A N 3.731 126.765 122.820 0.357 0.000 2.343 31 A HA 0.877 5.185 4.320 -0.019 0.000 0.308 31 A C -1.106 176.609 177.584 0.218 0.000 1.092 31 A CA -0.538 51.669 52.037 0.284 0.000 0.751 31 A CB 1.701 20.859 19.000 0.265 0.000 1.203 31 A HN 0.671 nan 8.150 nan 0.000 0.452 32 V N 3.394 123.451 119.914 0.239 0.000 2.398 32 V HA 0.365 4.473 4.120 -0.019 0.000 0.286 32 V C -0.672 175.531 176.094 0.182 0.000 1.026 32 V CA -0.273 62.151 62.300 0.207 0.000 0.868 32 V CB 1.335 33.303 31.823 0.241 0.000 0.982 32 V HN 0.719 nan 8.190 nan 0.000 0.443 33 I N 5.829 126.467 120.570 0.114 0.000 2.307 33 I HA 0.348 4.506 4.170 -0.019 0.000 0.289 33 I C -0.706 175.508 176.117 0.160 0.000 1.021 33 I CA -0.146 61.202 61.300 0.081 0.000 1.224 33 I CB 0.688 38.669 38.000 -0.030 0.000 1.376 33 I HN 0.599 nan 8.210 nan 0.000 0.470 34 Y N 5.555 125.922 120.300 0.112 0.000 2.338 34 Y HA 0.324 4.863 4.550 -0.020 0.000 0.333 34 Y C 0.279 176.227 175.900 0.081 0.000 0.968 34 Y CA -0.851 57.304 58.100 0.091 0.000 1.123 34 Y CB 1.095 39.626 38.460 0.119 0.000 1.165 34 Y HN 0.664 nan 8.280 nan 0.000 0.452 35 Q N 4.510 124.046 119.800 -0.440 0.000 2.434 35 Q HA -0.267 4.062 4.340 -0.019 0.000 0.299 35 Q C 1.066 176.991 176.000 -0.125 0.000 1.286 35 Q CA 1.197 56.812 55.803 -0.313 0.000 0.872 35 Q CB -1.746 26.780 28.738 -0.354 0.000 1.193 35 Q HN 1.410 nan 8.270 nan 0.000 0.466 36 G N -2.349 106.392 108.800 -0.099 0.000 2.155 36 G HA2 -0.345 3.603 3.960 -0.019 0.000 0.257 36 G HA3 -0.345 3.603 3.960 -0.019 0.000 0.257 36 G C 0.095 174.951 174.900 -0.072 0.000 0.983 36 G CA 0.925 45.972 45.100 -0.088 0.000 0.676 36 G HN 0.831 nan 8.290 nan 0.000 0.528 37 K N 0.740 121.119 120.400 -0.036 0.000 2.270 37 K HA 0.893 5.201 4.320 -0.019 0.000 0.255 37 K C -2.768 173.656 176.600 -0.294 0.000 0.936 37 K CA -1.459 54.738 56.287 -0.150 0.000 0.809 37 K CB 2.255 34.675 32.500 -0.132 0.000 1.131 37 K HN 0.212 nan 8.250 nan 0.000 0.427 38 P HA 0.451 nan 4.420 nan 0.000 0.290 38 P C -1.391 175.260 177.300 -1.081 0.000 1.276 38 P CA -0.341 62.408 63.100 -0.584 0.000 0.808 38 P CB 0.438 31.854 31.700 -0.474 0.000 0.966 39 Y N 1.558 121.549 120.300 -0.516 0.000 2.391 39 Y HA 0.447 4.985 4.550 -0.020 0.000 0.341 39 Y C 0.005 175.500 175.900 -0.675 0.000 0.965 39 Y CA -0.558 57.224 58.100 -0.530 0.000 1.067 39 Y CB 1.680 40.038 38.460 -0.171 0.000 1.199 39 Y HN 0.287 nan 8.280 nan 0.000 0.450 40 Y N 2.408 122.513 120.300 -0.326 0.000 2.446 40 Y HA 0.697 5.236 4.550 -0.019 0.000 0.338 40 Y C -0.975 174.440 175.900 -0.808 0.000 1.055 40 Y CA -1.637 56.272 58.100 -0.317 0.000 1.101 40 Y CB 1.273 39.633 38.460 -0.167 0.000 1.221 40 Y HN 0.379 nan 8.280 nan 0.000 0.460 41 F N 0.142 120.145 119.950 0.087 0.000 2.581 41 F HA 0.639 5.154 4.527 -0.020 0.000 0.311 41 F C -0.267 175.322 175.800 -0.352 0.000 1.113 41 F CA -0.947 56.895 58.000 -0.264 0.000 0.935 41 F CB 2.426 41.193 39.000 -0.390 0.000 1.232 41 F HN 0.421 nan 8.300 nan 0.000 0.445 42 T N -1.346 112.946 114.554 -0.435 0.000 2.903 42 T HA 0.672 5.010 4.350 -0.019 0.000 0.299 42 T C -1.658 172.826 174.700 -0.360 0.000 1.093 42 T CA -0.726 61.261 62.100 -0.188 0.000 1.002 42 T CB 1.888 70.767 68.868 0.019 0.000 1.127 42 T HN 0.598 nan 8.240 nan 0.000 0.488 43 W N 0.503 121.891 121.300 0.146 0.000 3.138 43 W HA 0.522 5.170 4.660 -0.021 0.000 0.331 43 W C 0.719 177.272 176.519 0.056 0.000 1.166 43 W CA -0.186 57.220 57.345 0.102 0.000 1.212 43 W CB 1.792 31.319 29.460 0.111 0.000 1.399 43 W HN 1.433 nan 8.180 nan 0.000 0.514 44 G N 1.378 110.279 108.800 0.169 0.000 2.593 44 G HA2 -0.285 3.663 3.960 -0.019 0.000 0.237 44 G HA3 -0.285 3.663 3.960 -0.019 0.000 0.237 44 G C -1.876 172.885 174.900 -0.231 0.000 1.312 44 G CA -0.575 44.563 45.100 0.063 0.000 0.896 44 G HN 0.464 nan 8.290 nan 0.000 0.574 45 Y N 0.543 120.936 120.300 0.155 0.000 2.352 45 Y HA 0.599 5.138 4.550 -0.018 0.000 0.339 45 Y C 1.397 177.407 175.900 0.184 0.000 0.992 45 Y CA 0.272 58.453 58.100 0.135 0.000 1.100 45 Y CB 1.861 40.360 38.460 0.065 0.000 1.192 45 Y HN 0.878 nan 8.280 nan 0.000 0.458 46 A N 1.379 124.354 122.820 0.259 0.000 1.970 46 A HA -0.033 4.275 4.320 -0.019 0.000 0.216 46 A C 0.261 178.063 177.584 0.364 0.000 1.170 46 A CA 1.416 53.590 52.037 0.228 0.000 0.645 46 A CB 0.044 19.110 19.000 0.110 0.000 0.816 46 A HN 0.643 nan 8.150 nan 0.000 0.447 47 D N -1.209 119.434 120.400 0.406 0.000 2.479 47 D HA 0.387 5.015 4.640 -0.019 0.000 0.246 47 D C 0.536 177.024 176.300 0.314 0.000 1.336 47 D CA -0.468 53.799 54.000 0.445 0.000 0.967 47 D CB 0.701 41.754 40.800 0.421 0.000 1.275 47 D HN 0.123 nan 8.370 nan 0.000 0.577 48 I N 2.235 122.931 120.570 0.210 0.000 2.202 48 I HA -0.175 3.983 4.170 -0.019 0.000 0.242 48 I C 2.440 178.496 176.117 -0.102 0.000 1.091 48 I CA 1.108 62.353 61.300 -0.091 0.000 1.368 48 I CB -0.074 37.752 38.000 -0.292 0.000 1.058 48 I HN 0.448 nan 8.210 nan 0.000 0.410 49 A N 1.029 123.831 122.820 -0.031 0.000 1.902 49 A HA -0.195 4.113 4.320 -0.019 0.000 0.217 49 A C 2.150 179.721 177.584 -0.021 0.000 1.181 49 A CA 1.602 53.605 52.037 -0.057 0.000 0.623 49 A CB -0.376 18.573 19.000 -0.085 0.000 0.818 49 A HN 0.373 nan 8.150 nan 0.000 0.443 50 K N -0.788 119.637 120.400 0.042 0.000 2.404 50 K HA 0.136 4.444 4.320 -0.019 0.000 0.194 50 K C -0.405 176.261 176.600 0.110 0.000 1.023 50 K CA 0.204 56.535 56.287 0.073 0.000 1.094 50 K CB 0.183 32.748 32.500 0.109 0.000 0.841 50 K HN 0.447 nan 8.250 nan 0.000 0.523 51 K N 1.490 121.958 120.400 0.114 0.000 3.071 51 K HA -0.165 4.143 4.320 -0.019 0.000 0.265 51 K C -0.694 176.140 176.600 0.390 0.000 1.060 51 K CA 0.559 56.985 56.287 0.232 0.000 0.767 51 K CB -1.060 31.522 32.500 0.137 0.000 1.241 51 K HN 0.188 nan 8.250 nan 0.000 0.486 52 Q N 0.464 120.471 119.800 0.346 0.000 2.279 52 Q HA 0.260 4.588 4.340 -0.019 0.000 0.256 52 Q C -2.146 173.964 176.000 0.182 0.000 0.937 52 Q CA -1.888 54.054 55.803 0.231 0.000 0.933 52 Q CB 1.018 29.873 28.738 0.195 0.000 1.189 52 Q HN 0.114 nan 8.270 nan 0.000 0.417 53 P HA 0.175 nan 4.420 nan 0.000 0.279 53 P C -0.310 176.980 177.300 -0.016 0.000 1.252 53 P CA -0.548 62.462 63.100 -0.150 0.000 0.811 53 P CB 0.956 32.572 31.700 -0.140 0.000 1.035 54 V N 1.866 121.787 119.914 0.012 0.000 2.572 54 V HA 0.246 4.354 4.120 -0.019 0.000 0.291 54 V C 1.235 177.385 176.094 0.094 0.000 1.039 54 V CA 0.666 63.047 62.300 0.134 0.000 1.055 54 V CB 0.121 32.124 31.823 0.300 0.000 0.969 54 V HN 0.866 nan 8.190 nan 0.000 0.482 55 T N 1.446 116.061 114.554 0.102 0.000 2.773 55 T HA 0.365 4.704 4.350 -0.019 0.000 0.278 55 T C 0.424 175.155 174.700 0.052 0.000 1.011 55 T CA -0.733 61.392 62.100 0.042 0.000 1.014 55 T CB 1.652 70.523 68.868 0.004 0.000 1.293 55 T HN 0.428 nan 8.240 nan 0.000 0.554 56 Q N -0.397 119.377 119.800 -0.043 0.000 2.488 56 Q HA 0.034 4.362 4.340 -0.019 0.000 0.211 56 Q C 1.169 177.099 176.000 -0.117 0.000 0.967 56 Q CA 0.857 56.582 55.803 -0.130 0.000 0.926 56 Q CB -0.056 28.493 28.738 -0.315 0.000 0.992 56 Q HN 0.550 nan 8.270 nan 0.000 0.506 57 Q N -0.887 118.874 119.800 -0.065 0.000 2.247 57 Q HA 0.108 4.437 4.340 -0.019 0.000 0.211 57 Q C -0.245 175.764 176.000 0.015 0.000 0.861 57 Q CA 0.176 55.932 55.803 -0.077 0.000 0.949 57 Q CB 1.151 29.822 28.738 -0.113 0.000 1.115 57 Q HN 0.029 nan 8.270 nan 0.000 0.507 58 T N 1.424 116.025 114.554 0.078 0.000 2.888 58 T HA 0.194 4.533 4.350 -0.019 0.000 0.301 58 T C 0.009 174.773 174.700 0.106 0.000 1.001 58 T CA 0.000 62.139 62.100 0.064 0.000 1.147 58 T CB 0.239 69.139 68.868 0.054 0.000 0.931 58 T HN 0.163 nan 8.240 nan 0.000 0.541 59 L N 4.218 125.466 121.223 0.041 0.000 2.331 59 L HA 0.437 4.765 4.340 -0.019 0.000 0.278 59 L C -0.394 176.459 176.870 -0.028 0.000 1.106 59 L CA -0.342 54.538 54.840 0.066 0.000 0.824 59 L CB 0.218 42.266 42.059 -0.019 0.000 1.142 59 L HN 0.535 nan 8.230 nan 0.000 0.443 60 F N 0.733 120.723 119.950 0.067 0.000 2.522 60 F HA 0.330 4.846 4.527 -0.018 0.000 0.324 60 F C 0.491 176.062 175.800 -0.382 0.000 1.077 60 F CA -0.854 57.117 58.000 -0.048 0.000 0.944 60 F CB 1.441 40.547 39.000 0.177 0.000 1.175 60 F HN 0.401 nan 8.300 nan 0.000 0.468 61 E N 2.958 122.604 120.200 -0.924 0.000 2.299 61 E HA 0.103 4.441 4.350 -0.019 0.000 0.272 61 E C 0.607 177.129 176.600 -0.129 0.000 1.043 61 E CA 0.015 56.089 56.400 -0.544 0.000 0.895 61 E CB 0.671 29.952 29.700 -0.699 0.000 1.011 61 E HN 0.626 nan 8.360 nan 0.000 0.432 62 L N 3.030 124.263 121.223 0.017 0.000 2.313 62 L HA 0.020 4.349 4.340 -0.019 0.000 0.214 62 L C 1.461 178.437 176.870 0.177 0.000 1.119 62 L CA 0.573 55.492 54.840 0.131 0.000 0.809 62 L CB -0.884 41.259 42.059 0.140 0.000 0.933 62 L HN 0.905 nan 8.230 nan 0.000 0.449 63 G N 0.334 109.240 108.800 0.176 0.000 2.596 63 G HA2 -0.386 3.562 3.960 -0.019 0.000 0.295 63 G HA3 -0.386 3.562 3.960 -0.019 0.000 0.295 63 G C 0.804 175.856 174.900 0.253 0.000 1.240 63 G CA 0.349 45.589 45.100 0.233 0.000 0.985 63 G HN 0.206 nan 8.290 nan 0.000 0.555 64 S N -0.158 115.695 115.700 0.254 0.000 2.500 64 S HA 0.025 4.483 4.470 -0.019 0.000 0.239 64 S C 2.396 177.128 174.600 0.219 0.000 0.989 64 S CA 1.260 59.622 58.200 0.270 0.000 0.951 64 S CB -0.134 63.267 63.200 0.336 0.000 0.759 64 S HN 0.758 nan 8.310 nan 0.000 0.523 65 V N 1.698 121.728 119.914 0.194 0.000 2.688 65 V HA -0.170 3.939 4.120 -0.019 0.000 0.256 65 V C 2.170 178.374 176.094 0.184 0.000 1.084 65 V CA 1.549 63.939 62.300 0.149 0.000 1.103 65 V CB -0.880 31.055 31.823 0.186 0.000 0.688 65 V HN 0.464 nan 8.190 nan 0.000 0.480 66 S N -0.228 115.617 115.700 0.241 0.000 2.419 66 S HA -0.245 4.213 4.470 -0.019 0.000 0.235 66 S C 1.894 176.654 174.600 0.266 0.000 1.019 66 S CA 1.374 59.755 58.200 0.302 0.000 0.982 66 S CB -0.291 63.023 63.200 0.191 0.000 0.789 66 S HN 0.658 nan 8.310 nan 0.000 0.490 67 K N 0.938 121.449 120.400 0.186 0.000 2.280 67 K HA -0.099 4.209 4.320 -0.019 0.000 0.202 67 K C 2.427 179.058 176.600 0.051 0.000 1.047 67 K CA 1.558 57.939 56.287 0.156 0.000 0.942 67 K CB -0.487 32.135 32.500 0.204 0.000 0.739 67 K HN 0.628 nan 8.250 nan 0.000 0.457 68 T N -1.040 113.439 114.554 -0.125 0.000 2.821 68 T HA -0.113 4.225 4.350 -0.019 0.000 0.267 68 T C 1.752 176.449 174.700 -0.005 0.000 1.046 68 T CA 0.831 62.682 62.100 -0.415 0.000 1.139 68 T CB -0.395 67.806 68.868 -1.110 0.000 0.871 68 T HN 0.013 nan 8.240 nan 0.000 0.454 69 F N 2.253 122.254 119.950 0.086 0.000 2.102 69 F HA 0.011 4.527 4.527 -0.019 0.000 0.298 69 F C 3.053 178.908 175.800 0.092 0.000 1.105 69 F CA 1.468 59.471 58.000 0.005 0.000 1.239 69 F CB -1.267 37.615 39.000 -0.197 0.000 0.991 69 F HN 0.131 nan 8.300 nan 0.000 0.474 70 T N -0.574 114.177 114.554 0.328 0.000 2.720 70 T HA -0.156 4.182 4.350 -0.019 0.000 0.268 70 T C 2.323 177.218 174.700 0.326 0.000 1.037 70 T CA 1.466 63.776 62.100 0.350 0.000 1.144 70 T CB -1.023 68.049 68.868 0.340 0.000 0.864 70 T HN 0.454 nan 8.240 nan 0.000 0.444 71 G N 0.630 109.580 108.800 0.251 0.000 2.408 71 G HA2 -0.116 3.832 3.960 -0.019 0.000 0.217 71 G HA3 -0.116 3.832 3.960 -0.019 0.000 0.217 71 G C 1.684 176.741 174.900 0.261 0.000 1.150 71 G CA 0.597 45.835 45.100 0.229 0.000 0.776 71 G HN 0.434 nan 8.290 nan 0.000 0.542 72 V N 0.591 120.668 119.914 0.271 0.000 2.379 72 V HA -0.078 4.030 4.120 -0.019 0.000 0.245 72 V C 2.648 178.868 176.094 0.209 0.000 1.044 72 V CA 1.439 63.912 62.300 0.288 0.000 1.036 72 V CB -0.309 31.784 31.823 0.450 0.000 0.664 72 V HN 0.343 nan 8.190 nan 0.000 0.453 73 L N 1.329 122.651 121.223 0.164 0.000 2.042 73 L HA -0.065 4.264 4.340 -0.019 0.000 0.210 73 L C 2.314 179.209 176.870 0.041 0.000 1.076 73 L CA 2.441 57.300 54.840 0.032 0.000 0.749 73 L CB -1.196 40.801 42.059 -0.103 0.000 0.893 73 L HN 0.280 nan 8.230 nan 0.000 0.432 74 G N -1.216 107.671 108.800 0.146 0.000 2.418 74 G HA2 -0.209 3.739 3.960 -0.019 0.000 0.217 74 G HA3 -0.209 3.739 3.960 -0.019 0.000 0.217 74 G C 1.527 176.538 174.900 0.185 0.000 1.158 74 G CA 0.557 45.756 45.100 0.165 0.000 0.771 74 G HN 0.587 nan 8.290 nan 0.000 0.545 75 G N 0.630 109.553 108.800 0.205 0.000 2.422 75 G HA2 -0.236 3.713 3.960 -0.019 0.000 0.218 75 G HA3 -0.236 3.713 3.960 -0.019 0.000 0.218 75 G C 1.442 176.403 174.900 0.102 0.000 1.146 75 G CA 1.387 46.583 45.100 0.161 0.000 0.769 75 G HN 0.518 nan 8.290 nan 0.000 0.547 76 D N 0.549 120.996 120.400 0.080 0.000 2.117 76 D HA 0.030 4.658 4.640 -0.019 0.000 0.197 76 D C 2.644 178.950 176.300 0.010 0.000 0.987 76 D CA 1.466 55.489 54.000 0.039 0.000 0.829 76 D CB -0.262 40.550 40.800 0.021 0.000 0.961 76 D HN 0.243 nan 8.370 nan 0.000 0.460 77 A N 0.104 122.918 122.820 -0.010 0.000 1.898 77 A HA -0.091 4.217 4.320 -0.019 0.000 0.216 77 A C 2.348 179.925 177.584 -0.012 0.000 1.181 77 A CA 1.136 53.148 52.037 -0.042 0.000 0.620 77 A CB -0.780 18.155 19.000 -0.107 0.000 0.819 77 A HN 0.391 nan 8.150 nan 0.000 0.442 78 I N -0.108 120.477 120.570 0.026 0.000 2.163 78 I HA -0.310 3.849 4.170 -0.019 0.000 0.243 78 I C 2.984 179.126 176.117 0.041 0.000 1.085 78 I CA 1.182 62.512 61.300 0.049 0.000 1.347 78 I CB -0.430 37.622 38.000 0.087 0.000 1.044 78 I HN 0.350 nan 8.210 nan 0.000 0.408 79 A N 0.874 123.719 122.820 0.041 0.000 1.940 79 A HA -0.215 4.093 4.320 -0.019 0.000 0.219 79 A C 2.331 179.926 177.584 0.019 0.000 1.176 79 A CA 1.570 53.627 52.037 0.032 0.000 0.631 79 A CB -0.642 18.377 19.000 0.032 0.000 0.814 79 A HN 0.359 nan 8.150 nan 0.000 0.446 80 R N -1.378 119.128 120.500 0.010 0.000 2.285 80 R HA 0.081 4.409 4.340 -0.019 0.000 0.213 80 R C 1.383 177.688 176.300 0.007 0.000 1.068 80 R CA 0.556 56.656 56.100 0.001 0.000 1.004 80 R CB -0.339 29.953 30.300 -0.014 0.000 0.873 80 R HN 0.753 nan 8.270 nan 0.000 0.467 81 G N 0.956 109.766 108.800 0.017 0.000 2.153 81 G HA2 -0.318 3.631 3.960 -0.019 0.000 0.252 81 G HA3 -0.318 3.631 3.960 -0.019 0.000 0.252 81 G C 0.503 175.421 174.900 0.030 0.000 0.994 81 G CA 0.608 45.724 45.100 0.026 0.000 0.698 81 G HN 0.463 nan 8.290 nan 0.000 0.521 82 E N -0.709 119.499 120.200 0.013 0.000 2.170 82 E HA 0.235 4.573 4.350 -0.019 0.000 0.191 82 E C 1.482 178.101 176.600 0.031 0.000 0.981 82 E CA 1.144 57.550 56.400 0.010 0.000 0.830 82 E CB 0.179 29.857 29.700 -0.037 0.000 0.775 82 E HN 0.919 nan 8.360 nan 0.000 0.470 83 I N -2.796 117.781 120.570 0.010 0.000 3.095 83 I HA 0.482 4.640 4.170 -0.019 0.000 0.310 83 I C -1.306 174.864 176.117 0.087 0.000 1.196 83 I CA -1.210 60.110 61.300 0.033 0.000 0.985 83 I CB 2.337 40.212 38.000 -0.209 0.000 1.250 83 I HN -0.368 nan 8.210 nan 0.000 0.446 84 K N 2.707 123.196 120.400 0.148 0.000 2.375 84 K HA 0.524 4.832 4.320 -0.019 0.000 0.249 84 K C 0.074 176.758 176.600 0.141 0.000 0.942 84 K CA -0.790 55.572 56.287 0.125 0.000 0.806 84 K CB 2.785 35.355 32.500 0.116 0.000 1.227 84 K HN 0.632 nan 8.250 nan 0.000 0.430 85 L N 1.076 122.365 121.223 0.110 0.000 2.376 85 L HA -0.127 4.201 4.340 -0.019 0.000 0.219 85 L C 1.786 178.694 176.870 0.064 0.000 1.133 85 L CA 1.114 56.006 54.840 0.087 0.000 0.816 85 L CB -0.132 41.929 42.059 0.004 0.000 0.933 85 L HN 0.681 nan 8.230 nan 0.000 0.449 86 S N -2.737 113.007 115.700 0.072 0.000 2.562 86 S HA 0.013 4.472 4.470 -0.019 0.000 0.221 86 S C 0.529 175.189 174.600 0.100 0.000 0.975 86 S CA -0.351 57.886 58.200 0.063 0.000 0.918 86 S CB -0.363 62.870 63.200 0.056 0.000 0.772 86 S HN 0.209 nan 8.310 nan 0.000 0.531 87 D N 4.408 124.896 120.400 0.147 0.000 2.424 87 D HA 0.241 4.870 4.640 -0.019 0.000 0.244 87 D C -2.353 174.061 176.300 0.189 0.000 1.134 87 D CA -1.438 52.668 54.000 0.177 0.000 0.881 87 D CB 0.607 41.594 40.800 0.311 0.000 1.191 87 D HN 0.197 nan 8.370 nan 0.000 0.445 88 P HA 0.005 nan 4.420 nan 0.000 0.269 88 P C 0.641 178.071 177.300 0.216 0.000 1.209 88 P CA -0.163 63.046 63.100 0.181 0.000 0.776 88 P CB 0.625 32.403 31.700 0.130 0.000 0.876 89 T N 0.873 115.594 114.554 0.279 0.000 2.803 89 T HA -0.132 4.206 4.350 -0.019 0.000 0.269 89 T C 1.677 176.485 174.700 0.180 0.000 1.052 89 T CA 2.437 64.701 62.100 0.273 0.000 1.136 89 T CB -0.920 68.132 68.868 0.307 0.000 0.864 89 T HN 0.640 nan 8.240 nan 0.000 0.467 90 T N 0.416 115.043 114.554 0.122 0.000 2.962 90 T HA 0.007 4.346 4.350 -0.019 0.000 0.270 90 T C 1.768 176.465 174.700 -0.006 0.000 1.088 90 T CA 0.937 63.063 62.100 0.043 0.000 1.127 90 T CB -0.219 68.671 68.868 0.036 0.000 0.883 90 T HN 0.382 nan 8.240 nan 0.000 0.493 91 K N 0.320 120.669 120.400 -0.086 0.000 2.152 91 K HA -0.131 4.177 4.320 -0.019 0.000 0.206 91 K C 1.229 177.536 176.600 -0.487 0.000 1.048 91 K CA 1.384 57.471 56.287 -0.334 0.000 0.933 91 K CB -0.217 31.972 32.500 -0.519 0.000 0.721 91 K HN 0.583 nan 8.250 nan 0.000 0.447 92 Y N -2.756 117.577 120.300 0.055 0.000 2.442 92 Y HA 0.107 4.645 4.550 -0.019 0.000 0.250 92 Y C 0.198 176.148 175.900 0.083 0.000 1.113 92 Y CA -0.675 57.441 58.100 0.026 0.000 1.273 92 Y CB 0.678 39.121 38.460 -0.028 0.000 1.138 92 Y HN 0.102 nan 8.280 nan 0.000 0.522 93 W N 2.407 123.697 121.300 -0.018 0.000 2.237 93 W HA 0.405 5.053 4.660 -0.020 0.000 0.289 93 W C -2.644 173.813 176.519 -0.104 0.000 0.988 93 W CA -3.626 53.669 57.345 -0.082 0.000 1.671 93 W CB 1.021 30.383 29.460 -0.163 0.000 1.746 93 W HN -0.106 nan 8.180 nan 0.000 0.380 94 P HA -0.143 nan 4.420 nan 0.000 0.223 94 P C 1.054 178.311 177.300 -0.072 0.000 1.151 94 P CA 1.570 64.677 63.100 0.012 0.000 0.787 94 P CB 0.537 32.252 31.700 0.025 0.000 0.788 95 E N -0.948 119.185 120.200 -0.113 0.000 2.418 95 E HA -0.053 4.285 4.350 -0.019 0.000 0.197 95 E C 0.539 176.871 176.600 -0.445 0.000 1.026 95 E CA 0.287 56.547 56.400 -0.234 0.000 0.862 95 E CB -0.717 28.880 29.700 -0.171 0.000 0.799 95 E HN 0.104 nan 8.360 nan 0.000 0.518 96 L N 1.675 122.533 121.223 -0.608 0.000 2.384 96 L HA 0.094 4.422 4.340 -0.019 0.000 0.258 96 L C 0.845 177.526 176.870 -0.315 0.000 1.266 96 L CA 0.449 54.880 54.840 -0.682 0.000 1.162 96 L CB -0.505 40.991 42.059 -0.939 0.000 1.375 96 L HN 0.047 nan 8.230 nan 0.000 0.420 97 T N -0.996 113.448 114.554 -0.183 0.000 3.081 97 T HA 0.329 4.667 4.350 -0.019 0.000 0.250 97 T C 0.917 175.638 174.700 0.034 0.000 1.100 97 T CA 0.239 62.307 62.100 -0.053 0.000 1.038 97 T CB -0.006 68.832 68.868 -0.050 0.000 0.962 97 T HN 0.493 nan 8.240 nan 0.000 0.516 98 A N 1.219 124.092 122.820 0.087 0.000 2.498 98 A HA 0.582 4.891 4.320 -0.019 0.000 0.239 98 A C 1.735 179.436 177.584 0.195 0.000 1.068 98 A CA 0.177 52.303 52.037 0.148 0.000 0.766 98 A CB 0.024 19.139 19.000 0.192 0.000 1.003 98 A HN 0.560 nan 8.150 nan 0.000 0.497 99 K N 1.317 121.772 120.400 0.091 0.000 2.362 99 K HA -0.118 4.191 4.320 -0.019 0.000 0.200 99 K C 1.728 178.349 176.600 0.035 0.000 1.046 99 K CA 1.636 57.961 56.287 0.063 0.000 0.952 99 K CB -0.615 31.895 32.500 0.017 0.000 0.753 99 K HN 0.940 nan 8.250 nan 0.000 0.466 100 Q N -1.172 118.610 119.800 -0.030 0.000 2.364 100 Q HA -0.167 4.161 4.340 -0.019 0.000 0.209 100 Q C 1.294 177.167 176.000 -0.212 0.000 0.977 100 Q CA 1.265 56.942 55.803 -0.210 0.000 0.885 100 Q CB -0.564 27.909 28.738 -0.442 0.000 0.941 100 Q HN 0.820 nan 8.270 nan 0.000 0.464 101 W N 2.121 123.456 121.300 0.058 0.000 3.047 101 W HA 0.155 4.803 4.660 -0.020 0.000 0.250 101 W C 0.049 176.626 176.519 0.097 0.000 1.314 101 W CA -0.396 57.016 57.345 0.112 0.000 1.540 101 W CB 0.015 29.532 29.460 0.094 0.000 1.127 101 W HN 0.101 nan 8.180 nan 0.000 0.679 102 N N 0.554 119.381 118.700 0.211 0.000 2.452 102 N HA 0.290 5.018 4.740 -0.019 0.000 0.266 102 N C 1.030 176.625 175.510 0.142 0.000 1.209 102 N CA 0.787 53.932 53.050 0.159 0.000 0.929 102 N CB 0.515 39.062 38.487 0.100 0.000 1.063 102 N HN 0.157 nan 8.380 nan 0.000 0.472 103 G N 2.202 111.109 108.800 0.179 0.000 2.194 103 G HA2 -0.260 3.688 3.960 -0.019 0.000 0.236 103 G HA3 -0.260 3.688 3.960 -0.019 0.000 0.236 103 G C 0.108 175.178 174.900 0.283 0.000 0.987 103 G CA -0.528 44.687 45.100 0.192 0.000 0.635 103 G HN 0.528 nan 8.290 nan 0.000 0.520 104 I N 3.070 123.828 120.570 0.314 0.000 2.312 104 I HA 0.389 4.547 4.170 -0.019 0.000 0.291 104 I C 1.200 177.614 176.117 0.495 0.000 1.031 104 I CA 0.160 61.728 61.300 0.446 0.000 1.293 104 I CB 1.092 39.311 38.000 0.365 0.000 1.403 104 I HN 0.305 nan 8.210 nan 0.000 0.484 105 T N 3.083 117.958 114.554 0.534 0.000 2.936 105 T HA 0.439 4.778 4.350 -0.019 0.000 0.282 105 T C 1.253 176.091 174.700 0.230 0.000 1.003 105 T CA -0.873 61.378 62.100 0.251 0.000 1.005 105 T CB 1.471 70.359 68.868 0.033 0.000 1.097 105 T HN 0.410 nan 8.240 nan 0.000 0.532 106 L N 0.349 121.702 121.223 0.217 0.000 2.127 106 L HA -0.034 4.294 4.340 -0.019 0.000 0.211 106 L C 2.554 179.485 176.870 0.103 0.000 1.089 106 L CA 0.989 55.990 54.840 0.269 0.000 0.757 106 L CB -0.802 41.455 42.059 0.329 0.000 0.899 106 L HN 0.622 nan 8.230 nan 0.000 0.434 107 L N -0.324 120.878 121.223 -0.034 0.000 2.012 107 L HA -0.260 4.068 4.340 -0.019 0.000 0.210 107 L C 2.392 179.220 176.870 -0.070 0.000 1.073 107 L CA 1.967 56.704 54.840 -0.173 0.000 0.748 107 L CB -0.639 41.304 42.059 -0.193 0.000 0.891 107 L HN 0.227 nan 8.230 nan 0.000 0.431 108 H N -0.951 118.209 119.070 0.149 0.000 2.352 108 H HA -0.149 4.395 4.556 -0.020 0.000 0.299 108 H C 2.238 177.598 175.328 0.053 0.000 1.097 108 H CA 1.770 57.904 56.048 0.143 0.000 1.311 108 H CB -0.210 29.657 29.762 0.174 0.000 1.377 108 H HN 0.322 nan 8.280 nan 0.000 0.504 109 L N 0.156 121.495 121.223 0.193 0.000 2.012 109 L HA -0.208 4.120 4.340 -0.019 0.000 0.210 109 L C 2.819 179.632 176.870 -0.096 0.000 1.073 109 L CA 0.967 55.883 54.840 0.127 0.000 0.748 109 L CB -0.554 41.651 42.059 0.243 0.000 0.891 109 L HN 0.360 nan 8.230 nan 0.000 0.431 110 A N -0.336 122.259 122.820 -0.374 0.000 2.015 110 A HA -0.148 4.161 4.320 -0.019 0.000 0.219 110 A C 2.070 179.250 177.584 -0.672 0.000 1.163 110 A CA 1.987 53.537 52.037 -0.812 0.000 0.646 110 A CB -0.631 17.530 19.000 -1.399 0.000 0.806 110 A HN 0.537 nan 8.150 nan 0.000 0.448 111 T N -6.830 107.453 114.554 -0.452 0.000 3.132 111 T HA 0.333 4.671 4.350 -0.019 0.000 0.274 111 T C 0.182 174.687 174.700 -0.325 0.000 1.011 111 T CA 0.172 62.031 62.100 -0.400 0.000 0.899 111 T CB -0.404 68.538 68.868 0.123 0.000 1.089 111 T HN 0.614 nan 8.240 nan 0.000 0.543 112 Y N 0.967 121.285 120.300 0.030 0.000 4.490 112 Y HA -0.250 4.288 4.550 -0.019 0.000 0.233 112 Y C 1.273 177.170 175.900 -0.005 0.000 1.101 112 Y CA 0.515 58.633 58.100 0.030 0.000 2.010 112 Y CB -3.116 35.384 38.460 0.067 0.000 1.622 112 Y HN 0.616 nan 8.280 nan 0.000 0.675 113 T N -4.388 110.191 114.554 0.043 0.000 3.174 113 T HA 0.670 5.008 4.350 -0.019 0.000 0.269 113 T C 1.514 176.209 174.700 -0.008 0.000 1.017 113 T CA 0.229 62.273 62.100 -0.094 0.000 0.899 113 T CB 0.505 69.066 68.868 -0.512 0.000 1.077 113 T HN 0.479 nan 8.240 nan 0.000 0.552 114 A N 1.319 124.199 122.820 0.101 0.000 2.119 114 A HA 0.553 4.862 4.320 -0.019 0.000 0.217 114 A C 1.918 179.589 177.584 0.146 0.000 1.153 114 A CA 0.670 52.755 52.037 0.080 0.000 0.692 114 A CB -0.812 18.242 19.000 0.090 0.000 0.799 114 A HN 1.421 nan 8.150 nan 0.000 0.458 115 G N -3.284 105.671 108.800 0.259 0.000 2.157 115 G HA2 0.402 4.350 3.960 -0.019 0.000 0.114 115 G HA3 0.402 4.350 3.960 -0.019 0.000 0.114 115 G C 0.961 175.984 174.900 0.205 0.000 1.041 115 G CA 0.337 45.635 45.100 0.331 0.000 0.714 115 G HN 1.984 nan 8.290 nan 0.000 0.492 116 G N -0.717 108.239 108.800 0.261 0.000 2.173 116 G HA2 -0.065 3.883 3.960 -0.019 0.000 0.174 116 G HA3 -0.065 3.883 3.960 -0.019 0.000 0.174 116 G C 0.373 175.394 174.900 0.201 0.000 1.025 116 G CA -0.057 45.033 45.100 -0.016 0.000 0.706 116 G HN 1.186 nan 8.290 nan 0.000 0.499 117 L N 0.871 122.109 121.223 0.026 0.000 2.514 117 L HA 0.229 4.557 4.340 -0.019 0.000 0.280 117 L C -1.294 175.535 176.870 -0.069 0.000 1.223 117 L CA -1.298 53.316 54.840 -0.377 0.000 0.864 117 L CB 0.443 42.247 42.059 -0.425 0.000 1.118 117 L HN 0.017 nan 8.230 nan 0.000 0.494 118 P HA -0.068 nan 4.420 nan 0.000 0.268 118 P C 0.394 177.726 177.300 0.055 0.000 1.205 118 P CA -0.314 62.832 63.100 0.077 0.000 0.771 118 P CB 0.615 32.424 31.700 0.182 0.000 0.858 119 L N 2.649 123.896 121.223 0.039 0.000 2.042 119 L HA -0.145 4.183 4.340 -0.019 0.000 0.210 119 L C 0.440 177.307 176.870 -0.004 0.000 1.076 119 L CA 2.124 56.961 54.840 -0.004 0.000 0.749 119 L CB -0.693 41.377 42.059 0.019 0.000 0.893 119 L HN 0.411 nan 8.230 nan 0.000 0.432 120 Q N -0.968 118.841 119.800 0.015 0.000 2.353 120 Q HA 0.504 4.832 4.340 -0.019 0.000 0.268 120 Q C -0.975 174.991 176.000 -0.057 0.000 1.045 120 Q CA -0.765 55.032 55.803 -0.010 0.000 0.811 120 Q CB 2.588 31.314 28.738 -0.021 0.000 1.305 120 Q HN -0.049 nan 8.270 nan 0.000 0.447 121 V N 3.840 123.673 119.914 -0.134 0.000 2.572 121 V HA 0.181 4.289 4.120 -0.019 0.000 0.291 121 V C -1.977 173.930 176.094 -0.312 0.000 1.039 121 V CA -1.262 60.787 62.300 -0.419 0.000 1.055 121 V CB 0.247 31.846 31.823 -0.373 0.000 0.969 121 V HN 0.680 nan 8.190 nan 0.000 0.482 122 P HA 0.079 nan 4.420 nan 0.000 0.269 122 P C 0.752 177.964 177.300 -0.147 0.000 1.209 122 P CA -0.150 62.841 63.100 -0.182 0.000 0.776 122 P CB 0.543 32.163 31.700 -0.134 0.000 0.876 123 D N 1.229 121.585 120.400 -0.074 0.000 2.218 123 D HA -0.157 4.472 4.640 -0.019 0.000 0.204 123 D C 0.911 177.186 176.300 -0.041 0.000 0.976 123 D CA 1.289 55.263 54.000 -0.044 0.000 0.853 123 D CB 0.234 41.023 40.800 -0.018 0.000 0.939 123 D HN 0.487 nan 8.370 nan 0.000 0.481 124 E N -0.089 120.086 120.200 -0.043 0.000 2.418 124 E HA -0.018 4.320 4.350 -0.019 0.000 0.197 124 E C 0.505 177.085 176.600 -0.033 0.000 1.026 124 E CA 0.023 56.408 56.400 -0.024 0.000 0.862 124 E CB 0.206 29.901 29.700 -0.008 0.000 0.799 124 E HN 0.020 nan 8.360 nan 0.000 0.518 125 V N 1.190 121.057 119.914 -0.079 0.000 2.370 125 V HA 0.303 4.411 4.120 -0.019 0.000 0.257 125 V C 0.986 177.047 176.094 -0.056 0.000 1.064 125 V CA 0.701 62.948 62.300 -0.088 0.000 0.975 125 V CB 0.202 31.887 31.823 -0.230 0.000 1.067 125 V HN 0.313 nan 8.190 nan 0.000 0.485 126 K N 3.775 124.165 120.400 -0.017 0.000 2.344 126 K HA 0.316 4.624 4.320 -0.019 0.000 0.229 126 K C 1.242 177.846 176.600 0.007 0.000 1.112 126 K CA 0.718 57.001 56.287 -0.007 0.000 0.850 126 K CB -0.516 31.984 32.500 0.000 0.000 1.311 126 K HN 0.724 nan 8.250 nan 0.000 0.448 127 S N 1.107 116.821 115.700 0.023 0.000 2.587 127 S HA 0.102 4.561 4.470 -0.019 0.000 0.260 127 S C 1.527 176.163 174.600 0.060 0.000 1.353 127 S CA 0.271 58.492 58.200 0.034 0.000 0.995 127 S CB 1.165 64.389 63.200 0.040 0.000 0.912 127 S HN 0.950 nan 8.310 nan 0.000 0.568 128 S N 0.808 116.544 115.700 0.060 0.000 2.383 128 S HA -0.195 4.263 4.470 -0.019 0.000 0.229 128 S C 2.042 176.749 174.600 0.178 0.000 1.030 128 S CA 1.304 59.563 58.200 0.099 0.000 1.002 128 S CB -1.420 61.816 63.200 0.061 0.000 0.829 128 S HN 1.130 nan 8.310 nan 0.000 0.467 129 S N 2.130 117.909 115.700 0.132 0.000 2.402 129 S HA -0.135 4.323 4.470 -0.019 0.000 0.229 129 S C 1.430 176.114 174.600 0.139 0.000 1.021 129 S CA 1.115 59.395 58.200 0.135 0.000 0.974 129 S CB -0.714 62.539 63.200 0.088 0.000 0.800 129 S HN 0.445 nan 8.310 nan 0.000 0.484 130 D N 1.709 122.180 120.400 0.119 0.000 2.117 130 D HA -0.003 4.625 4.640 -0.019 0.000 0.197 130 D C 1.987 178.393 176.300 0.177 0.000 0.987 130 D CA 0.886 54.955 54.000 0.114 0.000 0.829 130 D CB -0.471 40.368 40.800 0.065 0.000 0.961 130 D HN 0.343 nan 8.370 nan 0.000 0.460 131 L N 0.159 121.519 121.223 0.229 0.000 2.017 131 L HA -0.157 4.171 4.340 -0.019 0.000 0.208 131 L C 2.360 179.559 176.870 0.549 0.000 1.073 131 L CA 0.631 55.703 54.840 0.387 0.000 0.745 131 L CB -0.247 42.071 42.059 0.431 0.000 0.894 131 L HN 0.105 nan 8.230 nan 0.000 0.432 132 L N 0.207 121.709 121.223 0.465 0.000 2.042 132 L HA -0.263 4.066 4.340 -0.019 0.000 0.210 132 L C 2.673 179.588 176.870 0.075 0.000 1.076 132 L CA 1.848 56.786 54.840 0.163 0.000 0.749 132 L CB -0.611 41.508 42.059 0.100 0.000 0.893 132 L HN 0.135 nan 8.230 nan 0.000 0.432 133 R N -1.716 118.866 120.500 0.136 0.000 2.092 133 R HA -0.198 4.130 4.340 -0.019 0.000 0.231 133 R C 2.321 178.706 176.300 0.142 0.000 1.119 133 R CA 1.523 57.685 56.100 0.105 0.000 0.970 133 R CB -0.500 29.861 30.300 0.102 0.000 0.864 133 R HN 0.444 nan 8.270 nan 0.000 0.440 134 F N 0.283 120.251 119.950 0.030 0.000 2.069 134 F HA -0.239 4.277 4.527 -0.018 0.000 0.298 134 F C 1.358 177.159 175.800 0.002 0.000 1.113 134 F CA 1.593 59.566 58.000 -0.044 0.000 1.214 134 F CB -0.556 38.335 39.000 -0.181 0.000 0.978 134 F HN -0.000 nan 8.300 nan 0.000 0.474 135 Y N 0.528 120.819 120.300 -0.014 0.000 2.314 135 Y HA -0.148 4.391 4.550 -0.019 0.000 0.293 135 Y C 2.622 178.696 175.900 0.291 0.000 1.129 135 Y CA 1.412 59.539 58.100 0.045 0.000 1.201 135 Y CB -0.843 37.636 38.460 0.032 0.000 0.999 135 Y HN 0.146 nan 8.280 nan 0.000 0.541 136 Q N 0.089 120.016 119.800 0.212 0.000 2.124 136 Q HA -0.174 4.154 4.340 -0.019 0.000 0.202 136 Q C 1.433 177.546 176.000 0.187 0.000 0.977 136 Q CA 1.507 57.421 55.803 0.184 0.000 0.850 136 Q CB -0.540 28.209 28.738 0.018 0.000 0.901 136 Q HN 0.663 nan 8.270 nan 0.000 0.429 137 N N -0.674 118.092 118.700 0.110 0.000 2.463 137 N HA -0.066 4.662 4.740 -0.019 0.000 0.181 137 N C 0.034 175.566 175.510 0.037 0.000 1.078 137 N CA -0.370 52.712 53.050 0.053 0.000 0.902 137 N CB 0.087 38.597 38.487 0.038 0.000 0.970 137 N HN 0.174 nan 8.380 nan 0.000 0.451 138 W N 3.038 124.245 121.300 -0.156 0.000 2.264 138 W HA 0.024 4.673 4.660 -0.019 0.000 0.331 138 W C -0.585 175.822 176.519 -0.186 0.000 1.364 138 W CA -0.110 57.098 57.345 -0.229 0.000 1.253 138 W CB 0.516 29.799 29.460 -0.296 0.000 1.215 138 W HN -0.041 nan 8.180 nan 0.000 0.561 139 Q N 7.990 127.290 119.800 -0.833 0.000 2.368 139 Q HA 0.292 4.620 4.340 -0.019 0.000 0.263 139 Q C -2.069 173.126 176.000 -1.342 0.000 1.009 139 Q CA -2.127 53.103 55.803 -0.954 0.000 0.818 139 Q CB 1.009 29.457 28.738 -0.483 0.000 1.239 139 Q HN 0.339 nan 8.270 nan 0.000 0.464 140 P HA 0.017 nan 4.420 nan 0.000 0.266 140 P C 0.064 176.933 177.300 -0.718 0.000 1.195 140 P CA 0.202 62.587 63.100 -1.191 0.000 0.768 140 P CB 0.819 31.948 31.700 -0.951 0.000 0.838 141 A N 2.925 125.286 122.820 -0.764 0.000 2.021 141 A HA 0.078 4.386 4.320 -0.019 0.000 0.216 141 A C 0.129 177.332 177.584 -0.635 0.000 1.163 141 A CA 0.794 52.322 52.037 -0.848 0.000 0.676 141 A CB -0.184 17.985 19.000 -1.384 0.000 0.818 141 A HN 0.543 nan 8.150 nan 0.000 0.453 142 W N -2.279 118.955 121.300 -0.111 0.000 3.031 142 W HA 0.687 5.336 4.660 -0.020 0.000 0.337 142 W C 0.076 176.526 176.519 -0.116 0.000 1.187 142 W CA -1.552 55.738 57.345 -0.093 0.000 1.166 142 W CB 0.778 30.200 29.460 -0.062 0.000 1.437 142 W HN 0.158 nan 8.180 nan 0.000 0.551 143 A N 2.868 125.774 122.820 0.144 0.000 2.466 143 A HA 0.437 4.745 4.320 -0.019 0.000 0.238 143 A C -2.137 175.454 177.584 0.013 0.000 1.074 143 A CA -0.670 51.390 52.037 0.037 0.000 0.774 143 A CB -0.841 18.179 19.000 0.034 0.000 1.015 143 A HN 0.189 nan 8.150 nan 0.000 0.498 144 P HA 0.247 nan 4.420 nan 0.000 0.267 144 P C 0.856 178.002 177.300 -0.257 0.000 1.200 144 P CA 1.689 64.596 63.100 -0.321 0.000 0.772 144 P CB 0.439 31.856 31.700 -0.472 0.000 0.855 145 G N 1.716 110.318 108.800 -0.329 0.000 2.221 145 G HA2 -0.267 3.682 3.960 -0.019 0.000 0.265 145 G HA3 -0.267 3.682 3.960 -0.019 0.000 0.265 145 G C 0.631 175.482 174.900 -0.081 0.000 1.041 145 G CA 0.743 45.802 45.100 -0.069 0.000 0.807 145 G HN 0.691 nan 8.290 nan 0.000 0.502 146 T N -4.656 109.813 114.554 -0.143 0.000 2.964 146 T HA 0.452 4.791 4.350 -0.019 0.000 0.250 146 T C 0.648 175.187 174.700 -0.268 0.000 0.982 146 T CA 0.849 62.872 62.100 -0.129 0.000 0.959 146 T CB 0.620 69.444 68.868 -0.075 0.000 1.141 146 T HN 0.502 nan 8.240 nan 0.000 0.494 147 Q N 0.408 120.010 119.800 -0.330 0.000 2.389 147 Q HA 0.514 4.842 4.340 -0.019 0.000 0.277 147 Q C -1.437 174.397 176.000 -0.277 0.000 1.082 147 Q CA -0.887 54.637 55.803 -0.464 0.000 0.810 147 Q CB 3.129 31.210 28.738 -1.095 0.000 1.374 147 Q HN 0.199 nan 8.270 nan 0.000 0.422 148 R N 1.951 122.320 120.500 -0.218 0.000 2.265 148 R HA 0.505 4.833 4.340 -0.019 0.000 0.319 148 R C -1.550 174.799 176.300 0.081 0.000 1.006 148 R CA -0.522 55.554 56.100 -0.039 0.000 0.880 148 R CB 0.608 30.898 30.300 -0.015 0.000 1.077 148 R HN 0.488 nan 8.270 nan 0.000 0.454 149 L N 6.066 127.419 121.223 0.217 0.000 2.415 149 L HA 0.258 4.587 4.340 -0.019 0.000 0.268 149 L C -1.292 175.638 176.870 0.100 0.000 0.984 149 L CA -0.704 54.267 54.840 0.218 0.000 0.853 149 L CB 0.994 43.267 42.059 0.357 0.000 1.215 149 L HN 0.630 nan 8.230 nan 0.000 0.419 150 Y N 4.842 125.020 120.300 -0.203 0.000 2.895 150 Y HA 0.326 4.864 4.550 -0.020 0.000 0.334 150 Y C 0.040 175.732 175.900 -0.347 0.000 1.261 150 Y CA 0.916 58.635 58.100 -0.635 0.000 1.560 150 Y CB 0.423 38.608 38.460 -0.459 0.000 1.253 150 Y HN 0.814 nan 8.280 nan 0.000 0.582 151 A N 5.683 127.985 122.820 -0.863 0.000 2.491 151 A HA 0.275 4.583 4.320 -0.019 0.000 0.293 151 A C -0.160 177.281 177.584 -0.238 0.000 1.047 151 A CA -0.911 50.918 52.037 -0.347 0.000 0.735 151 A CB 0.815 19.788 19.000 -0.045 0.000 1.281 151 A HN 0.802 nan 8.150 nan 0.000 0.398 152 N N 1.147 119.752 118.700 -0.159 0.000 2.244 152 N HA -0.141 4.588 4.740 -0.019 0.000 0.183 152 N C 1.926 177.489 175.510 0.088 0.000 1.016 152 N CA 1.904 54.953 53.050 -0.002 0.000 0.866 152 N CB -0.058 38.487 38.487 0.097 0.000 0.980 152 N HN 0.836 nan 8.380 nan 0.000 0.430 153 S N -1.171 114.598 115.700 0.115 0.000 2.522 153 S HA 0.094 4.553 4.470 -0.019 0.000 0.227 153 S C 1.953 176.737 174.600 0.307 0.000 0.986 153 S CA 0.594 58.944 58.200 0.251 0.000 0.929 153 S CB 0.118 63.494 63.200 0.293 0.000 0.769 153 S HN 0.159 nan 8.310 nan 0.000 0.529 154 S N 1.334 117.154 115.700 0.201 0.000 2.324 154 S HA 0.258 4.716 4.470 -0.019 0.000 0.210 154 S C 1.604 176.312 174.600 0.180 0.000 1.027 154 S CA 0.440 58.758 58.200 0.197 0.000 0.945 154 S CB -0.585 62.756 63.200 0.235 0.000 0.908 154 S HN 0.553 nan 8.310 nan 0.000 0.496 155 I N 1.383 122.064 120.570 0.185 0.000 2.454 155 I HA -0.031 4.128 4.170 -0.019 0.000 0.254 155 I C 2.071 178.283 176.117 0.159 0.000 1.156 155 I CA 1.245 62.631 61.300 0.143 0.000 1.433 155 I CB -0.590 37.480 38.000 0.117 0.000 1.082 155 I HN 0.481 nan 8.210 nan 0.000 0.432 156 G N 0.985 109.845 108.800 0.101 0.000 2.421 156 G HA2 -0.300 3.648 3.960 -0.019 0.000 0.216 156 G HA3 -0.300 3.648 3.960 -0.019 0.000 0.216 156 G C 1.526 176.397 174.900 -0.049 0.000 1.171 156 G CA 0.904 45.998 45.100 -0.010 0.000 0.775 156 G HN 0.387 nan 8.290 nan 0.000 0.543 157 L N -0.148 121.098 121.223 0.038 0.000 2.056 157 L HA 0.126 4.454 4.340 -0.019 0.000 0.207 157 L C 2.444 179.274 176.870 -0.067 0.000 1.078 157 L CA 1.555 56.354 54.840 -0.068 0.000 0.749 157 L CB -0.788 41.181 42.059 -0.149 0.000 0.901 157 L HN 0.248 nan 8.230 nan 0.000 0.433 158 F N 0.257 120.156 119.950 -0.085 0.000 2.126 158 F HA -0.104 4.411 4.527 -0.020 0.000 0.299 158 F C 2.105 177.850 175.800 -0.092 0.000 1.096 158 F CA 1.783 59.736 58.000 -0.077 0.000 1.255 158 F CB -0.892 38.076 39.000 -0.053 0.000 0.997 158 F HN 0.116 nan 8.300 nan 0.000 0.479 159 G N -0.350 108.355 108.800 -0.159 0.000 2.404 159 G HA2 -0.176 3.773 3.960 -0.019 0.000 0.215 159 G HA3 -0.176 3.773 3.960 -0.019 0.000 0.215 159 G C 1.817 176.561 174.900 -0.260 0.000 1.174 159 G CA 0.748 45.724 45.100 -0.206 0.000 0.780 159 G HN 0.619 nan 8.290 nan 0.000 0.537 160 A N 0.407 123.022 122.820 -0.342 0.000 1.933 160 A HA 0.141 4.449 4.320 -0.019 0.000 0.218 160 A C 2.420 179.819 177.584 -0.307 0.000 1.175 160 A CA 1.173 53.025 52.037 -0.309 0.000 0.628 160 A CB -0.310 18.479 19.000 -0.353 0.000 0.814 160 A HN 0.358 nan 8.150 nan 0.000 0.444 161 L N -1.079 119.927 121.223 -0.361 0.000 2.095 161 L HA -0.074 4.254 4.340 -0.019 0.000 0.204 161 L C 3.040 179.616 176.870 -0.490 0.000 1.080 161 L CA 0.836 55.452 54.840 -0.374 0.000 0.759 161 L CB -0.639 41.252 42.059 -0.279 0.000 0.914 161 L HN 0.398 nan 8.230 nan 0.000 0.439 162 A N 0.400 122.849 122.820 -0.617 0.000 2.032 162 A HA -0.169 4.140 4.320 -0.019 0.000 0.221 162 A C 2.091 179.435 177.584 -0.399 0.000 1.165 162 A CA 2.018 53.672 52.037 -0.638 0.000 0.645 162 A CB -0.792 17.693 19.000 -0.858 0.000 0.807 162 A HN 0.378 nan 8.150 nan 0.000 0.453 163 V N -3.831 115.917 119.914 -0.276 0.000 3.649 163 V HA 0.141 4.249 4.120 -0.019 0.000 0.275 163 V C 1.595 177.590 176.094 -0.166 0.000 1.281 163 V CA 1.015 63.202 62.300 -0.189 0.000 1.143 163 V CB -0.416 31.336 31.823 -0.119 0.000 0.892 163 V HN 0.405 nan 8.190 nan 0.000 0.441 164 K N 1.217 121.501 120.400 -0.194 0.000 2.032 164 K HA -0.047 4.261 4.320 -0.019 0.000 0.209 164 K C -0.085 176.473 176.600 -0.069 0.000 1.048 164 K CA 2.069 58.282 56.287 -0.124 0.000 0.927 164 K CB -1.247 31.192 32.500 -0.102 0.000 0.712 164 K HN 0.468 nan 8.250 nan 0.000 0.441 165 P HA -0.168 nan 4.420 nan 0.000 0.216 165 P C 1.347 178.623 177.300 -0.039 0.000 1.150 165 P CA 1.499 64.591 63.100 -0.013 0.000 0.837 165 P CB -0.040 31.661 31.700 0.002 0.000 0.786 166 S N -1.226 114.430 115.700 -0.073 0.000 2.419 166 S HA -0.087 4.371 4.470 -0.019 0.000 0.235 166 S C 1.961 176.524 174.600 -0.062 0.000 1.019 166 S CA 1.525 59.681 58.200 -0.074 0.000 0.982 166 S CB -1.618 61.520 63.200 -0.103 0.000 0.789 166 S HN 0.324 nan 8.310 nan 0.000 0.490 167 G N 0.549 109.313 108.800 -0.059 0.000 2.234 167 G HA2 -0.248 3.700 3.960 -0.019 0.000 0.260 167 G HA3 -0.248 3.700 3.960 -0.019 0.000 0.260 167 G C 0.042 174.905 174.900 -0.062 0.000 0.987 167 G CA 0.450 45.519 45.100 -0.052 0.000 0.625 167 G HN 0.603 nan 8.290 nan 0.000 0.532 168 L N 1.786 122.962 121.223 -0.078 0.000 2.399 168 L HA 0.580 4.908 4.340 -0.019 0.000 0.266 168 L C 1.526 178.345 176.870 -0.084 0.000 1.114 168 L CA -0.179 54.608 54.840 -0.087 0.000 0.804 168 L CB 1.315 43.307 42.059 -0.113 0.000 1.146 168 L HN 0.422 nan 8.230 nan 0.000 0.451 169 S N 0.570 116.226 115.700 -0.074 0.000 2.584 169 S HA 0.024 4.482 4.470 -0.019 0.000 0.270 169 S C 0.865 175.434 174.600 -0.053 0.000 1.346 169 S CA -0.319 57.851 58.200 -0.049 0.000 1.018 169 S CB 0.450 63.626 63.200 -0.039 0.000 0.899 169 S HN 0.543 nan 8.310 nan 0.000 0.542 170 F N 1.315 121.173 119.950 -0.153 0.000 2.095 170 F HA -0.085 4.430 4.527 -0.020 0.000 0.298 170 F C 2.511 178.201 175.800 -0.184 0.000 1.104 170 F CA 2.262 60.157 58.000 -0.175 0.000 1.232 170 F CB -0.452 38.444 39.000 -0.174 0.000 0.987 170 F HN 0.951 nan 8.300 nan 0.000 0.475 171 E N -0.520 119.640 120.200 -0.066 0.000 2.077 171 E HA -0.255 4.084 4.350 -0.019 0.000 0.193 171 E C 2.206 178.657 176.600 -0.249 0.000 0.989 171 E CA 1.213 57.517 56.400 -0.160 0.000 0.800 171 E CB -0.191 29.496 29.700 -0.021 0.000 0.746 171 E HN 0.420 nan 8.360 nan 0.000 0.452 172 Q N -0.062 119.630 119.800 -0.180 0.000 2.084 172 Q HA -0.135 4.194 4.340 -0.019 0.000 0.202 172 Q C 2.072 177.922 176.000 -0.249 0.000 0.978 172 Q CA 1.446 57.144 55.803 -0.174 0.000 0.844 172 Q CB -0.269 28.398 28.738 -0.117 0.000 0.898 172 Q HN 0.392 nan 8.270 nan 0.000 0.426 173 A N 0.291 122.924 122.820 -0.312 0.000 1.898 173 A HA -0.176 4.132 4.320 -0.019 0.000 0.216 173 A C 2.089 179.392 177.584 -0.468 0.000 1.181 173 A CA 1.625 53.456 52.037 -0.343 0.000 0.620 173 A CB -0.409 18.385 19.000 -0.343 0.000 0.819 173 A HN 0.345 nan 8.150 nan 0.000 0.442 174 M N -0.123 119.060 119.600 -0.695 0.000 2.086 174 M HA -0.168 4.301 4.480 -0.019 0.000 0.261 174 M C 2.124 177.848 176.300 -0.960 0.000 1.067 174 M CA 1.928 56.670 55.300 -0.930 0.000 1.116 174 M CB -0.632 31.255 32.600 -1.189 0.000 1.348 174 M HN 0.517 nan 8.290 nan 0.000 0.407 175 Q N -0.886 118.510 119.800 -0.673 0.000 2.030 175 Q HA -0.199 4.129 4.340 -0.019 0.000 0.204 175 Q C 1.967 177.829 176.000 -0.229 0.000 0.986 175 Q CA 2.685 58.280 55.803 -0.347 0.000 0.843 175 Q CB -0.589 28.059 28.738 -0.151 0.000 0.904 175 Q HN 0.782 nan 8.270 nan 0.000 0.420 176 T N -1.780 112.645 114.554 -0.215 0.000 2.942 176 T HA -0.012 4.327 4.350 -0.019 0.000 0.265 176 T C 1.680 176.300 174.700 -0.133 0.000 1.062 176 T CA 0.686 62.702 62.100 -0.140 0.000 1.139 176 T CB -0.007 68.788 68.868 -0.123 0.000 0.883 176 T HN 0.162 nan 8.240 nan 0.000 0.468 177 R N -0.025 120.364 120.500 -0.185 0.000 2.282 177 R HA 0.384 4.712 4.340 -0.019 0.000 0.195 177 R C 1.598 177.839 176.300 -0.098 0.000 0.909 177 R CA 0.239 56.259 56.100 -0.133 0.000 1.039 177 R CB 0.383 30.595 30.300 -0.146 0.000 1.015 177 R HN 0.303 nan 8.270 nan 0.000 0.513 178 V N -0.830 118.987 119.914 -0.162 0.000 3.054 178 V HA 0.028 4.136 4.120 -0.019 0.000 0.227 178 V C 1.413 177.571 176.094 0.106 0.000 1.252 178 V CA 0.509 62.790 62.300 -0.031 0.000 1.279 178 V CB -0.246 31.529 31.823 -0.080 0.000 1.118 178 V HN -0.023 nan 8.190 nan 0.000 0.504 179 F N 1.519 121.397 119.950 -0.120 0.000 2.051 179 F HA -0.119 4.397 4.527 -0.020 0.000 0.296 179 F C 2.630 178.353 175.800 -0.128 0.000 1.122 179 F CA 1.478 59.374 58.000 -0.174 0.000 1.201 179 F CB -1.256 37.557 39.000 -0.312 0.000 0.978 179 F HN 0.177 nan 8.300 nan 0.000 0.472 180 Q N -0.128 119.718 119.800 0.076 0.000 2.030 180 Q HA -0.172 4.157 4.340 -0.019 0.000 0.204 180 Q C -0.269 175.741 176.000 0.017 0.000 0.986 180 Q CA 1.968 57.776 55.803 0.008 0.000 0.843 180 Q CB -1.585 27.139 28.738 -0.023 0.000 0.904 180 Q HN 0.271 nan 8.270 nan 0.000 0.420 181 P HA -0.167 nan 4.420 nan 0.000 0.216 181 P C 0.770 178.102 177.300 0.053 0.000 1.150 181 P CA 1.264 64.382 63.100 0.030 0.000 0.843 181 P CB 0.017 31.736 31.700 0.033 0.000 0.787 182 L N -2.364 118.915 121.223 0.094 0.000 2.592 182 L HA 0.063 4.391 4.340 -0.019 0.000 0.227 182 L C 0.462 177.381 176.870 0.081 0.000 1.127 182 L CA 0.104 55.015 54.840 0.119 0.000 0.884 182 L CB -0.426 41.773 42.059 0.233 0.000 1.065 182 L HN -0.181 nan 8.230 nan 0.000 0.457 183 K N 0.155 120.580 120.400 0.041 0.000 3.167 183 K HA -0.134 4.174 4.320 -0.019 0.000 0.272 183 K C 0.053 176.641 176.600 -0.020 0.000 1.137 183 K CA 0.661 56.951 56.287 0.005 0.000 0.800 183 K CB -2.855 29.653 32.500 0.013 0.000 1.253 183 K HN 0.356 nan 8.250 nan 0.000 0.497 184 L N 1.203 122.394 121.223 -0.053 0.000 2.422 184 L HA 0.292 4.621 4.340 -0.019 0.000 0.256 184 L C 1.060 177.706 176.870 -0.373 0.000 1.202 184 L CA -0.336 54.396 54.840 -0.180 0.000 1.119 184 L CB 0.281 42.212 42.059 -0.212 0.000 1.383 184 L HN 0.217 nan 8.230 nan 0.000 0.411 185 N N -0.003 118.524 118.700 -0.288 0.000 2.336 185 N HA 0.011 4.739 4.740 -0.019 0.000 0.189 185 N C 0.244 175.248 175.510 -0.844 0.000 1.113 185 N CA 0.409 53.182 53.050 -0.461 0.000 0.858 185 N CB 0.325 38.653 38.487 -0.266 0.000 0.970 185 N HN 0.547 nan 8.380 nan 0.000 0.471 186 H N -1.274 117.443 119.070 -0.589 0.000 2.676 186 H HA 0.311 4.855 4.556 -0.020 0.000 0.238 186 H C -0.669 174.119 175.328 -0.900 0.000 1.276 186 H CA -0.139 55.579 56.048 -0.549 0.000 0.983 186 H CB 0.484 30.169 29.762 -0.128 0.000 2.000 186 H HN -0.188 nan 8.280 nan 0.000 0.584 187 T N 0.367 114.059 114.554 -1.438 0.000 2.841 187 T HA 0.380 4.718 4.350 -0.019 0.000 0.285 187 T C -1.057 172.669 174.700 -1.622 0.000 0.991 187 T CA -0.634 60.633 62.100 -1.388 0.000 0.966 187 T CB 1.134 69.125 68.868 -1.462 0.000 0.962 187 T HN 0.268 nan 8.240 nan 0.000 0.438 188 W N 1.869 122.837 121.300 -0.554 0.000 3.138 188 W HA 0.575 5.224 4.660 -0.018 0.000 0.331 188 W C 0.514 176.899 176.519 -0.224 0.000 1.166 188 W CA -0.851 56.305 57.345 -0.315 0.000 1.212 188 W CB 1.051 30.328 29.460 -0.305 0.000 1.399 188 W HN 0.487 nan 8.180 nan 0.000 0.514 189 I N 1.543 122.203 120.570 0.151 0.000 2.731 189 I HA -0.019 4.139 4.170 -0.019 0.000 0.260 189 I C 0.265 176.388 176.117 0.010 0.000 1.138 189 I CA 0.788 62.125 61.300 0.062 0.000 1.461 189 I CB 0.011 38.062 38.000 0.085 0.000 1.128 189 I HN 0.309 nan 8.210 nan 0.000 0.438 190 N N 1.059 119.777 118.700 0.029 0.000 2.399 190 N HA 0.259 4.987 4.740 -0.019 0.000 0.280 190 N C -0.885 174.518 175.510 -0.178 0.000 1.008 190 N CA -0.269 52.739 53.050 -0.070 0.000 0.894 190 N CB 2.801 41.255 38.487 -0.055 0.000 1.273 190 N HN -0.228 nan 8.380 nan 0.000 0.486 191 V N 4.152 123.860 119.914 -0.343 0.000 2.479 191 V HA 0.154 4.263 4.120 -0.019 0.000 0.281 191 V C -1.768 173.982 176.094 -0.574 0.000 1.031 191 V CA -0.949 60.972 62.300 -0.631 0.000 1.038 191 V CB 0.289 31.649 31.823 -0.772 0.000 0.981 191 V HN 0.484 nan 8.190 nan 0.000 0.478 192 P HA 0.260 nan 4.420 nan 0.000 0.274 192 P C -2.103 174.958 177.300 -0.399 0.000 1.231 192 P CA -1.648 61.123 63.100 -0.548 0.000 0.790 192 P CB 0.203 31.486 31.700 -0.694 0.000 0.951 193 P HA -0.222 nan 4.420 nan 0.000 0.216 193 P C 1.163 178.369 177.300 -0.156 0.000 1.150 193 P CA 1.853 64.857 63.100 -0.160 0.000 0.843 193 P CB -0.364 31.272 31.700 -0.107 0.000 0.787 194 A N -0.224 122.485 122.820 -0.185 0.000 2.070 194 A HA -0.166 4.142 4.320 -0.019 0.000 0.220 194 A C 1.791 179.287 177.584 -0.147 0.000 1.159 194 A CA 1.417 53.370 52.037 -0.140 0.000 0.656 194 A CB -0.654 18.266 19.000 -0.135 0.000 0.800 194 A HN 0.132 nan 8.150 nan 0.000 0.453 195 E N -0.488 119.560 120.200 -0.253 0.000 2.498 195 E HA 0.029 4.367 4.350 -0.019 0.000 0.203 195 E C 1.095 177.606 176.600 -0.148 0.000 1.013 195 E CA 0.100 56.371 56.400 -0.214 0.000 0.927 195 E CB -0.088 29.366 29.700 -0.410 0.000 1.012 195 E HN 0.748 nan 8.360 nan 0.000 0.482 196 E N 1.550 121.674 120.200 -0.125 0.000 2.209 196 E HA -0.208 4.130 4.350 -0.019 0.000 0.196 196 E C 1.856 178.469 176.600 0.023 0.000 0.993 196 E CA 1.232 57.612 56.400 -0.033 0.000 0.819 196 E CB -0.176 29.515 29.700 -0.015 0.000 0.745 196 E HN 0.289 nan 8.360 nan 0.000 0.477 197 K N 0.372 120.780 120.400 0.013 0.000 2.211 197 K HA -0.106 4.203 4.320 -0.019 0.000 0.204 197 K C 1.361 177.991 176.600 0.050 0.000 1.047 197 K CA 1.275 57.586 56.287 0.039 0.000 0.935 197 K CB 0.036 32.554 32.500 0.029 0.000 0.728 197 K HN -0.026 nan 8.250 nan 0.000 0.452 198 N N -0.357 118.367 118.700 0.041 0.000 2.254 198 N HA -0.035 4.694 4.740 -0.019 0.000 0.190 198 N C -0.820 174.732 175.510 0.070 0.000 1.107 198 N CA 0.011 53.090 53.050 0.047 0.000 0.869 198 N CB 0.241 38.755 38.487 0.045 0.000 0.983 198 N HN 0.168 nan 8.380 nan 0.000 0.487 199 Y N 2.875 123.100 120.300 -0.125 0.000 2.539 199 Y HA 0.434 4.975 4.550 -0.016 0.000 0.352 199 Y C 0.248 176.044 175.900 -0.173 0.000 1.004 199 Y CA -1.766 56.214 58.100 -0.201 0.000 1.278 199 Y CB -0.581 37.690 38.460 -0.316 0.000 1.136 199 Y HN -0.038 nan 8.280 nan 0.000 0.528 200 A N 5.918 128.763 122.820 0.042 0.000 2.507 200 A HA 0.099 4.407 4.320 -0.019 0.000 0.235 200 A C -0.549 177.007 177.584 -0.046 0.000 1.070 200 A CA -0.230 51.804 52.037 -0.005 0.000 0.768 200 A CB 0.112 19.048 19.000 -0.107 0.000 1.011 200 A HN 0.874 nan 8.150 nan 0.000 0.502 201 W N 0.435 121.735 121.300 -0.001 0.000 2.316 201 W HA 0.488 5.145 4.660 -0.005 0.000 0.321 201 W C 0.898 177.113 176.519 -0.507 0.000 1.203 201 W CA 0.472 57.624 57.345 -0.322 0.000 1.214 201 W CB 1.159 30.284 29.460 -0.558 0.000 1.169 201 W HN 0.939 nan 8.180 nan 0.000 0.561 202 G N 1.475 110.049 108.800 -0.376 0.000 2.476 202 G HA2 0.450 4.399 3.960 -0.019 0.000 0.286 202 G HA3 0.450 4.399 3.960 -0.019 0.000 0.286 202 G C -2.051 172.441 174.900 -0.679 0.000 1.177 202 G CA -0.446 44.161 45.100 -0.823 0.000 0.870 202 G HN 0.425 nan 8.290 nan 0.000 0.528 203 Y N -0.128 120.073 120.300 -0.165 0.000 2.331 203 Y HA 0.536 5.072 4.550 -0.023 0.000 0.334 203 Y C 0.503 176.389 175.900 -0.025 0.000 0.960 203 Y CA -0.789 57.275 58.100 -0.060 0.000 1.130 203 Y CB 2.188 40.623 38.460 -0.041 0.000 1.164 203 Y HN 0.483 nan 8.280 nan 0.000 0.458 204 R N 2.285 122.839 120.500 0.091 0.000 2.483 204 R HA 0.521 4.849 4.340 -0.019 0.000 0.303 204 R C 0.160 176.500 176.300 0.067 0.000 0.987 204 R CA 0.596 56.741 56.100 0.074 0.000 0.881 204 R CB 1.028 31.357 30.300 0.048 0.000 1.177 204 R HN 0.920 nan 8.270 nan 0.000 0.451 205 E N 1.970 122.210 120.200 0.066 0.000 2.722 205 E HA -0.224 4.114 4.350 -0.019 0.000 0.265 205 E C 0.737 177.365 176.600 0.047 0.000 1.081 205 E CA 1.554 57.982 56.400 0.045 0.000 0.781 205 E CB -2.426 27.293 29.700 0.030 0.000 1.372 205 E HN 1.568 nan 8.360 nan 0.000 0.423 206 G N -3.842 105.006 108.800 0.081 0.000 2.179 206 G HA2 0.241 4.189 3.960 -0.019 0.000 0.260 206 G HA3 0.241 4.189 3.960 -0.019 0.000 0.260 206 G C 0.634 175.606 174.900 0.119 0.000 0.977 206 G CA 1.656 46.806 45.100 0.083 0.000 0.641 206 G HN 2.184 nan 8.290 nan 0.000 0.533 207 K N -0.174 120.281 120.400 0.091 0.000 2.159 207 K HA 0.958 5.267 4.320 -0.019 0.000 0.266 207 K C 0.334 176.889 176.600 -0.074 0.000 0.975 207 K CA 0.385 56.679 56.287 0.012 0.000 0.865 207 K CB 1.411 33.893 32.500 -0.029 0.000 1.087 207 K HN 1.909 nan 8.250 nan 0.000 0.446 208 A N 1.362 124.031 122.820 -0.252 0.000 2.454 208 A HA 0.551 4.860 4.320 -0.019 0.000 0.260 208 A C 0.292 177.673 177.584 -0.338 0.000 1.106 208 A CA 0.239 51.911 52.037 -0.607 0.000 0.780 208 A CB -0.650 17.798 19.000 -0.919 0.000 1.044 208 A HN 1.845 nan 8.150 nan 0.000 0.498 209 V N 1.169 120.994 119.914 -0.149 0.000 2.888 209 V HA 0.639 4.747 4.120 -0.019 0.000 0.309 209 V C -0.714 175.474 176.094 0.158 0.000 1.114 209 V CA -0.797 61.532 62.300 0.048 0.000 0.940 209 V CB 1.084 32.925 31.823 0.030 0.000 1.021 209 V HN 0.955 nan 8.190 nan 0.000 0.426 210 H N 1.174 120.377 119.070 0.222 0.000 2.616 210 H HA 0.694 5.240 4.556 -0.016 0.000 0.353 210 H C -0.253 175.172 175.328 0.162 0.000 1.170 210 H CA -0.984 55.135 56.048 0.118 0.000 1.212 210 H CB 2.304 32.009 29.762 -0.094 0.000 1.653 210 H HN 0.779 nan 8.280 nan 0.000 0.537 211 V N 2.506 122.618 119.914 0.330 0.000 2.788 211 V HA 0.005 4.113 4.120 -0.019 0.000 0.307 211 V C 0.054 176.272 176.094 0.206 0.000 1.069 211 V CA 0.315 62.762 62.300 0.245 0.000 1.173 211 V CB 0.782 32.755 31.823 0.250 0.000 0.925 211 V HN 0.876 nan 8.190 nan 0.000 0.492 212 S N 6.604 122.408 115.700 0.173 0.000 2.608 212 S HA 0.726 5.184 4.470 -0.019 0.000 0.291 212 S C -2.578 172.108 174.600 0.144 0.000 1.146 212 S CA -1.300 56.983 58.200 0.139 0.000 1.043 212 S CB 1.333 64.596 63.200 0.106 0.000 1.037 212 S HN 0.718 nan 8.310 nan 0.000 0.520 213 P HA 0.557 nan 4.420 nan 0.000 0.272 213 P C -0.079 177.272 177.300 0.084 0.000 1.223 213 P CA -0.091 63.055 63.100 0.076 0.000 0.784 213 P CB 0.483 32.208 31.700 0.041 0.000 0.923 214 G N -0.257 108.583 108.800 0.067 0.000 2.673 214 G HA2 0.552 4.500 3.960 -0.019 0.000 0.292 214 G HA3 0.552 4.500 3.960 -0.019 0.000 0.292 214 G C -1.409 173.485 174.900 -0.010 0.000 1.450 214 G CA -0.513 44.627 45.100 0.066 0.000 0.837 214 G HN 0.538 nan 8.290 nan 0.000 0.505 215 A N 0.328 123.130 122.820 -0.030 0.000 2.511 215 A HA 0.533 4.841 4.320 -0.019 0.000 0.242 215 A C 1.422 178.948 177.584 -0.098 0.000 1.069 215 A CA 0.611 52.608 52.037 -0.066 0.000 0.763 215 A CB -0.399 18.554 19.000 -0.078 0.000 1.001 215 A HN 1.766 nan 8.150 nan 0.000 0.498 216 L N 0.293 121.426 121.223 -0.150 0.000 4.232 216 L HA -0.325 4.004 4.340 -0.019 0.000 0.415 216 L C 1.190 177.830 176.870 -0.383 0.000 1.168 216 L CA 0.703 55.405 54.840 -0.231 0.000 0.966 216 L CB -1.814 40.169 42.059 -0.125 0.000 2.052 216 L HN 0.998 nan 8.230 nan 0.000 0.887 217 D N 0.287 120.422 120.400 -0.442 0.000 2.117 217 D HA -0.136 4.493 4.640 -0.019 0.000 0.197 217 D C 1.975 177.868 176.300 -0.679 0.000 0.987 217 D CA 1.436 54.906 54.000 -0.884 0.000 0.829 217 D CB -0.130 40.340 40.800 -0.550 0.000 0.961 217 D HN 0.445 nan 8.370 nan 0.000 0.460 218 A N 0.824 123.409 122.820 -0.391 0.000 1.908 218 A HA -0.230 4.078 4.320 -0.019 0.000 0.218 218 A C 2.121 179.540 177.584 -0.275 0.000 1.181 218 A CA 2.004 53.908 52.037 -0.222 0.000 0.627 218 A CB -0.690 18.262 19.000 -0.081 0.000 0.818 218 A HN 0.227 nan 8.150 nan 0.000 0.445 219 E N -0.412 119.423 120.200 -0.609 0.000 2.152 219 E HA 0.123 4.461 4.350 -0.019 0.000 0.192 219 E C 1.996 178.465 176.600 -0.219 0.000 0.983 219 E CA 1.272 57.279 56.400 -0.656 0.000 0.818 219 E CB -0.235 28.969 29.700 -0.827 0.000 0.758 219 E HN 0.596 nan 8.360 nan 0.000 0.467 220 A N -0.384 122.296 122.820 -0.233 0.000 2.035 220 A HA 0.095 4.404 4.320 -0.019 0.000 0.208 220 A C 0.874 178.527 177.584 0.115 0.000 1.206 220 A CA 0.608 52.630 52.037 -0.025 0.000 0.773 220 A CB 0.010 19.043 19.000 0.056 0.000 0.878 220 A HN 0.414 nan 8.150 nan 0.000 0.469 221 Y N -4.248 116.075 120.300 0.039 0.000 3.022 221 Y HA 0.485 5.023 4.550 -0.020 0.000 0.275 221 Y C 0.818 176.747 175.900 0.048 0.000 1.071 221 Y CA -0.394 57.745 58.100 0.064 0.000 1.276 221 Y CB -0.348 38.153 38.460 0.068 0.000 1.325 221 Y HN 0.006 nan 8.280 nan 0.000 0.594 222 G N 0.819 109.578 108.800 -0.067 0.000 3.393 222 G HA2 0.408 4.356 3.960 -0.019 0.000 0.255 222 G HA3 0.408 4.356 3.960 -0.019 0.000 0.255 222 G C -0.435 174.450 174.900 -0.025 0.000 1.097 222 G CA -0.028 45.041 45.100 -0.052 0.000 0.780 222 G HN 0.104 nan 8.290 nan 0.000 0.540 223 V N 0.585 120.489 119.914 -0.016 0.000 2.509 223 V HA 0.435 4.543 4.120 -0.019 0.000 0.284 223 V C -0.291 175.728 176.094 -0.124 0.000 1.047 223 V CA -0.517 61.720 62.300 -0.105 0.000 0.952 223 V CB 1.522 33.210 31.823 -0.225 0.000 0.988 223 V HN 0.148 nan 8.190 nan 0.000 0.469 224 K N 2.375 122.666 120.400 -0.181 0.000 2.259 224 K HA 0.799 5.108 4.320 -0.019 0.000 0.252 224 K C -0.526 175.966 176.600 -0.180 0.000 0.936 224 K CA -0.200 55.980 56.287 -0.178 0.000 0.810 224 K CB 1.996 34.319 32.500 -0.295 0.000 1.143 224 K HN 0.693 nan 8.250 nan 0.000 0.427 225 S N 0.055 115.709 115.700 -0.076 0.000 2.625 225 S HA 0.592 5.051 4.470 -0.019 0.000 0.271 225 S C -1.171 173.487 174.600 0.097 0.000 1.161 225 S CA -0.738 57.413 58.200 -0.082 0.000 0.820 225 S CB 1.001 64.115 63.200 -0.144 0.000 1.137 225 S HN 0.689 nan 8.310 nan 0.000 0.470 226 T N 0.239 114.836 114.554 0.070 0.000 2.912 226 T HA 0.512 4.850 4.350 -0.019 0.000 0.280 226 T C 1.237 176.014 174.700 0.128 0.000 0.989 226 T CA -0.535 61.646 62.100 0.135 0.000 0.995 226 T CB 0.739 69.624 68.868 0.028 0.000 1.077 226 T HN 0.417 nan 8.240 nan 0.000 0.531 227 I N 0.739 121.391 120.570 0.137 0.000 2.493 227 I HA -0.032 4.126 4.170 -0.019 0.000 0.254 227 I C 2.302 178.491 176.117 0.119 0.000 1.160 227 I CA 1.348 62.731 61.300 0.139 0.000 1.445 227 I CB -0.684 37.413 38.000 0.163 0.000 1.086 227 I HN 0.807 nan 8.210 nan 0.000 0.433 228 E N -0.043 120.113 120.200 -0.073 0.000 2.047 228 E HA -0.216 4.122 4.350 -0.019 0.000 0.191 228 E C 1.710 178.352 176.600 0.070 0.000 0.987 228 E CA 1.441 57.786 56.400 -0.093 0.000 0.799 228 E CB -0.199 29.335 29.700 -0.277 0.000 0.752 228 E HN 0.458 nan 8.360 nan 0.000 0.449 229 D N 0.232 120.651 120.400 0.032 0.000 2.144 229 D HA -0.135 4.493 4.640 -0.019 0.000 0.199 229 D C 1.823 178.221 176.300 0.164 0.000 0.984 229 D CA 0.991 55.022 54.000 0.053 0.000 0.834 229 D CB -0.011 40.751 40.800 -0.063 0.000 0.955 229 D HN 0.070 nan 8.370 nan 0.000 0.465 230 M N 0.158 119.873 119.600 0.190 0.000 2.200 230 M HA 0.040 4.508 4.480 -0.019 0.000 0.265 230 M C 2.231 178.703 176.300 0.286 0.000 1.066 230 M CA 0.636 56.111 55.300 0.292 0.000 1.127 230 M CB -1.068 31.686 32.600 0.256 0.000 1.379 230 M HN -0.017 nan 8.290 nan 0.000 0.420 231 A N -0.093 122.873 122.820 0.244 0.000 1.933 231 A HA -0.185 4.123 4.320 -0.019 0.000 0.218 231 A C 2.404 180.065 177.584 0.127 0.000 1.175 231 A CA 1.728 53.878 52.037 0.190 0.000 0.628 231 A CB -0.656 18.508 19.000 0.273 0.000 0.814 231 A HN 0.432 nan 8.150 nan 0.000 0.444 232 R N -1.559 119.038 120.500 0.161 0.000 2.092 232 R HA -0.142 4.186 4.340 -0.019 0.000 0.231 232 R C 2.135 178.543 176.300 0.180 0.000 1.119 232 R CA 1.331 57.508 56.100 0.129 0.000 0.970 232 R CB -0.330 30.047 30.300 0.129 0.000 0.864 232 R HN 0.855 nan 8.270 nan 0.000 0.440 233 W N 0.462 121.783 121.300 0.035 0.000 2.338 233 W HA -0.223 4.426 4.660 -0.019 0.000 0.304 233 W C 1.428 177.891 176.519 -0.094 0.000 1.212 233 W CA 1.145 58.502 57.345 0.020 0.000 1.264 233 W CB -0.044 29.465 29.460 0.083 0.000 1.142 233 W HN -0.066 nan 8.180 nan 0.000 0.512 234 V N 1.464 121.319 119.914 -0.099 0.000 2.295 234 V HA -0.362 3.746 4.120 -0.019 0.000 0.246 234 V C 2.420 178.196 176.094 -0.530 0.000 1.049 234 V CA 2.382 64.422 62.300 -0.434 0.000 1.024 234 V CB -1.114 30.567 31.823 -0.237 0.000 0.648 234 V HN 0.260 nan 8.190 nan 0.000 0.447 235 Q N -0.013 119.620 119.800 -0.278 0.000 2.077 235 Q HA -0.230 4.098 4.340 -0.019 0.000 0.206 235 Q C 2.434 178.262 176.000 -0.286 0.000 0.989 235 Q CA 2.164 57.820 55.803 -0.245 0.000 0.853 235 Q CB -0.400 28.262 28.738 -0.126 0.000 0.907 235 Q HN 0.634 nan 8.270 nan 0.000 0.418 236 S N 0.950 116.496 115.700 -0.256 0.000 2.382 236 S HA -0.099 4.360 4.470 -0.019 0.000 0.228 236 S C 1.547 175.906 174.600 -0.401 0.000 1.027 236 S CA 1.038 59.092 58.200 -0.244 0.000 0.991 236 S CB -0.203 62.923 63.200 -0.123 0.000 0.823 236 S HN 0.368 nan 8.310 nan 0.000 0.469 237 N N 1.005 119.299 118.700 -0.676 0.000 2.409 237 N HA 0.141 4.870 4.740 -0.019 0.000 0.179 237 N C 1.577 176.612 175.510 -0.792 0.000 1.032 237 N CA 0.470 53.026 53.050 -0.824 0.000 0.898 237 N CB -0.112 37.629 38.487 -1.244 0.000 0.971 237 N HN 0.330 nan 8.380 nan 0.000 0.441 238 L N 1.417 122.176 121.223 -0.774 0.000 2.072 238 L HA -0.070 4.258 4.340 -0.019 0.000 0.205 238 L C 1.289 177.992 176.870 -0.278 0.000 1.079 238 L CA 1.055 55.602 54.840 -0.488 0.000 0.752 238 L CB -0.044 41.770 42.059 -0.407 0.000 0.906 238 L HN 0.086 nan 8.230 nan 0.000 0.436 239 K N -0.278 119.969 120.400 -0.254 0.000 2.753 239 K HA 0.335 4.643 4.320 -0.019 0.000 0.185 239 K C -2.297 174.215 176.600 -0.146 0.000 1.071 239 K CA -1.240 54.947 56.287 -0.168 0.000 0.999 239 K CB 0.207 32.625 32.500 -0.136 0.000 1.244 239 K HN -0.095 nan 8.250 nan 0.000 0.594 240 P HA -0.116 nan 4.420 nan 0.000 0.220 240 P C 1.140 178.399 177.300 -0.069 0.000 1.148 240 P CA 0.581 63.618 63.100 -0.105 0.000 0.803 240 P CB 0.096 31.741 31.700 -0.091 0.000 0.782 241 L N -1.204 119.979 121.223 -0.066 0.000 2.275 241 L HA -0.104 4.224 4.340 -0.019 0.000 0.215 241 L C 2.429 179.272 176.870 -0.044 0.000 1.119 241 L CA 1.730 56.541 54.840 -0.049 0.000 0.790 241 L CB -1.705 40.325 42.059 -0.048 0.000 0.919 241 L HN 0.025 nan 8.230 nan 0.000 0.443 242 D N 0.601 120.970 120.400 -0.053 0.000 2.371 242 D HA 0.108 4.736 4.640 -0.019 0.000 0.221 242 D C 0.995 177.275 176.300 -0.033 0.000 0.986 242 D CA 0.270 54.243 54.000 -0.044 0.000 0.899 242 D CB -0.298 40.470 40.800 -0.054 0.000 0.902 242 D HN 0.267 nan 8.370 nan 0.000 0.530 243 I N 0.478 121.029 120.570 -0.032 0.000 2.416 243 I HA 0.287 4.445 4.170 -0.019 0.000 0.288 243 I C 2.177 178.288 176.117 -0.010 0.000 1.051 243 I CA 0.179 61.470 61.300 -0.016 0.000 1.375 243 I CB 1.136 39.130 38.000 -0.011 0.000 1.407 243 I HN 0.265 nan 8.210 nan 0.000 0.516 244 N N 5.965 124.662 118.700 -0.005 0.000 2.216 244 N HA -0.094 4.635 4.740 -0.019 0.000 0.183 244 N C 0.662 176.170 175.510 -0.003 0.000 1.017 244 N CA 0.760 53.807 53.050 -0.006 0.000 0.861 244 N CB -0.345 38.139 38.487 -0.005 0.000 0.986 244 N HN 0.693 nan 8.380 nan 0.000 0.428 245 E N -0.026 120.175 120.200 0.001 0.000 2.257 245 E HA 0.316 4.654 4.350 -0.019 0.000 0.278 245 E C 1.166 177.768 176.600 0.003 0.000 1.049 245 E CA 0.090 56.491 56.400 0.002 0.000 0.876 245 E CB 0.780 30.482 29.700 0.004 0.000 1.035 245 E HN 0.557 nan 8.360 nan 0.000 0.419 246 K N 3.214 123.614 120.400 0.000 0.000 2.032 246 K HA -0.178 4.131 4.320 -0.019 0.000 0.209 246 K C 2.050 178.654 176.600 0.006 0.000 1.048 246 K CA 2.442 58.729 56.287 0.001 0.000 0.927 246 K CB -1.597 30.902 32.500 -0.001 0.000 0.712 246 K HN 0.742 nan 8.250 nan 0.000 0.441 247 T N -0.886 113.672 114.554 0.007 0.000 2.915 247 T HA -0.044 4.294 4.350 -0.019 0.000 0.269 247 T C 1.969 176.683 174.700 0.023 0.000 1.071 247 T CA 1.273 63.381 62.100 0.013 0.000 1.132 247 T CB -0.141 68.731 68.868 0.006 0.000 0.878 247 T HN 0.216 nan 8.240 nan 0.000 0.479 248 L N 1.110 122.347 121.223 0.024 0.000 2.072 248 L HA 0.137 4.466 4.340 -0.019 0.000 0.205 248 L C 2.775 179.670 176.870 0.041 0.000 1.079 248 L CA 1.714 56.580 54.840 0.043 0.000 0.752 248 L CB -1.047 41.041 42.059 0.048 0.000 0.906 248 L HN 0.362 nan 8.230 nan 0.000 0.436 249 Q N -0.877 118.936 119.800 0.021 0.000 2.061 249 Q HA -0.311 4.018 4.340 -0.019 0.000 0.204 249 Q C 2.157 178.163 176.000 0.010 0.000 0.984 249 Q CA 2.868 58.674 55.803 0.004 0.000 0.846 249 Q CB -0.075 28.659 28.738 -0.006 0.000 0.902 249 Q HN 0.724 nan 8.270 nan 0.000 0.421 250 Q N -0.086 119.725 119.800 0.019 0.000 2.079 250 Q HA -0.063 4.265 4.340 -0.019 0.000 0.200 250 Q C 2.162 178.193 176.000 0.052 0.000 0.974 250 Q CA 1.604 57.424 55.803 0.027 0.000 0.840 250 Q CB -1.553 27.201 28.738 0.026 0.000 0.898 250 Q HN 0.713 nan 8.270 nan 0.000 0.430 251 G N 0.821 109.660 108.800 0.064 0.000 2.469 251 G HA2 -0.224 3.724 3.960 -0.019 0.000 0.219 251 G HA3 -0.224 3.724 3.960 -0.019 0.000 0.219 251 G C 1.705 176.677 174.900 0.120 0.000 1.150 251 G CA 1.201 46.360 45.100 0.098 0.000 0.763 251 G HN 0.596 nan 8.290 nan 0.000 0.561 252 I N 0.097 120.720 120.570 0.089 0.000 2.179 252 I HA -0.233 3.925 4.170 -0.019 0.000 0.242 252 I C 3.042 179.198 176.117 0.065 0.000 1.088 252 I CA 1.324 62.667 61.300 0.070 0.000 1.357 252 I CB -0.344 37.644 38.000 -0.021 0.000 1.051 252 I HN 0.245 nan 8.210 nan 0.000 0.409 253 Q N 0.478 120.299 119.800 0.035 0.000 2.096 253 Q HA -0.189 4.140 4.340 -0.019 0.000 0.204 253 Q C 2.388 178.424 176.000 0.060 0.000 0.982 253 Q CA 1.410 57.226 55.803 0.021 0.000 0.850 253 Q CB -0.136 28.603 28.738 0.003 0.000 0.901 253 Q HN 0.534 nan 8.270 nan 0.000 0.422 254 L N -0.150 121.134 121.223 0.102 0.000 2.141 254 L HA -0.143 4.186 4.340 -0.019 0.000 0.209 254 L C 2.377 179.404 176.870 0.262 0.000 1.094 254 L CA 0.804 55.744 54.840 0.166 0.000 0.763 254 L CB -0.476 41.689 42.059 0.176 0.000 0.908 254 L HN 0.202 nan 8.230 nan 0.000 0.437 255 A N -0.863 122.109 122.820 0.254 0.000 2.066 255 A HA -0.163 4.145 4.320 -0.019 0.000 0.218 255 A C 2.068 179.885 177.584 0.387 0.000 1.157 255 A CA 1.056 53.301 52.037 0.345 0.000 0.670 255 A CB -0.216 19.019 19.000 0.392 0.000 0.804 255 A HN 0.470 nan 8.150 nan 0.000 0.453 256 Q N 0.005 119.946 119.800 0.235 0.000 2.319 256 Q HA 0.182 4.510 4.340 -0.019 0.000 0.202 256 Q C -0.069 175.949 176.000 0.030 0.000 0.896 256 Q CA -0.320 55.557 55.803 0.123 0.000 0.942 256 Q CB 0.376 29.110 28.738 -0.007 0.000 1.083 256 Q HN 0.515 nan 8.270 nan 0.000 0.510 257 S N 0.872 116.566 115.700 -0.008 0.000 2.584 257 S HA 0.200 4.659 4.470 -0.019 0.000 0.270 257 S C 0.069 174.449 174.600 -0.367 0.000 1.346 257 S CA -0.064 57.969 58.200 -0.277 0.000 1.018 257 S CB 0.555 63.449 63.200 -0.511 0.000 0.899 257 S HN 0.231 nan 8.310 nan 0.000 0.542 258 R N 1.221 121.476 120.500 -0.408 0.000 2.215 258 R HA 0.268 4.596 4.340 -0.019 0.000 0.336 258 R C -0.451 175.672 176.300 -0.295 0.000 0.996 258 R CA -0.187 55.794 56.100 -0.197 0.000 0.847 258 R CB 0.495 30.686 30.300 -0.182 0.000 1.127 258 R HN 0.676 nan 8.270 nan 0.000 0.465 259 Y N 0.638 120.943 120.300 0.009 0.000 2.479 259 Y HA 0.162 4.700 4.550 -0.019 0.000 0.283 259 Y C 0.075 175.665 175.900 -0.516 0.000 1.109 259 Y CA 0.297 58.234 58.100 -0.271 0.000 1.239 259 Y CB 0.607 38.928 38.460 -0.233 0.000 1.108 259 Y HN 0.465 nan 8.280 nan 0.000 0.548 260 W N -0.290 121.183 121.300 0.289 0.000 3.217 260 W HA 0.509 5.158 4.660 -0.019 0.000 0.323 260 W C -0.963 175.674 176.519 0.198 0.000 1.216 260 W CA -0.974 56.500 57.345 0.215 0.000 1.194 260 W CB 1.106 30.681 29.460 0.191 0.000 1.397 260 W HN -0.465 nan 8.180 nan 0.000 0.537 261 Q N 1.518 121.534 119.800 0.360 0.000 2.340 261 Q HA 0.618 4.947 4.340 -0.019 0.000 0.268 261 Q C -1.184 174.846 176.000 0.049 0.000 1.031 261 Q CA -0.412 55.434 55.803 0.071 0.000 0.804 261 Q CB 2.317 31.039 28.738 -0.027 0.000 1.286 261 Q HN 0.430 nan 8.270 nan 0.000 0.448 262 T N 2.896 117.430 114.554 -0.034 0.000 2.906 262 T HA 0.595 4.934 4.350 -0.019 0.000 0.302 262 T C 0.427 175.082 174.700 -0.074 0.000 1.002 262 T CA 0.740 62.824 62.100 -0.026 0.000 0.988 262 T CB 0.576 69.448 68.868 0.007 0.000 0.972 262 T HN 1.008 nan 8.240 nan 0.000 0.447 263 G N 5.246 114.001 108.800 -0.075 0.000 2.591 263 G HA2 -0.274 3.674 3.960 -0.019 0.000 0.298 263 G HA3 -0.274 3.674 3.960 -0.019 0.000 0.298 263 G C 0.462 175.283 174.900 -0.132 0.000 1.195 263 G CA 0.625 45.678 45.100 -0.079 0.000 0.989 263 G HN 0.676 nan 8.290 nan 0.000 0.551 264 D N 1.273 121.608 120.400 -0.109 0.000 2.340 264 D HA 0.228 4.857 4.640 -0.019 0.000 0.220 264 D C 1.375 177.572 176.300 -0.172 0.000 1.039 264 D CA 1.239 55.169 54.000 -0.116 0.000 0.866 264 D CB 0.053 40.825 40.800 -0.047 0.000 0.913 264 D HN 0.591 nan 8.370 nan 0.000 0.523 265 M N -0.900 118.588 119.600 -0.187 0.000 2.537 265 M HA 0.524 4.992 4.480 -0.019 0.000 0.324 265 M C -1.380 174.776 176.300 -0.240 0.000 1.187 265 M CA -0.706 54.545 55.300 -0.081 0.000 0.993 265 M CB 1.388 34.052 32.600 0.106 0.000 1.666 265 M HN -0.271 nan 8.290 nan 0.000 0.461 266 Y N 0.254 120.674 120.300 0.200 0.000 2.376 266 Y HA 0.581 5.119 4.550 -0.020 0.000 0.340 266 Y C -0.569 175.496 175.900 0.274 0.000 0.965 266 Y CA -0.611 57.616 58.100 0.212 0.000 1.078 266 Y CB 1.959 40.508 38.460 0.149 0.000 1.193 266 Y HN 0.723 nan 8.280 nan 0.000 0.452 267 Q N 1.910 121.994 119.800 0.474 0.000 2.274 267 Q HA 0.578 4.906 4.340 -0.019 0.000 0.256 267 Q C 0.002 176.307 176.000 0.508 0.000 0.927 267 Q CA -0.156 55.931 55.803 0.474 0.000 0.939 267 Q CB 1.185 30.223 28.738 0.500 0.000 1.201 267 Q HN 0.894 nan 8.270 nan 0.000 0.426 268 G N 2.743 111.814 108.800 0.451 0.000 2.736 268 G HA2 0.502 4.451 3.960 -0.019 0.000 0.229 268 G HA3 0.502 4.451 3.960 -0.019 0.000 0.229 268 G C -0.972 174.116 174.900 0.312 0.000 1.380 268 G CA -0.862 44.533 45.100 0.492 0.000 1.040 268 G HN 0.603 nan 8.290 nan 0.000 0.568 269 L N 1.172 122.546 121.223 0.251 0.000 2.270 269 L HA 0.453 4.781 4.340 -0.019 0.000 0.286 269 L C 1.383 178.300 176.870 0.080 0.000 1.059 269 L CA 0.449 55.301 54.840 0.019 0.000 0.839 269 L CB 0.462 42.520 42.059 -0.001 0.000 1.221 269 L HN 1.049 nan 8.230 nan 0.000 0.431 270 G N 2.197 111.018 108.800 0.035 0.000 4.655 270 G HA2 -0.306 3.642 3.960 -0.019 0.000 0.220 270 G HA3 -0.306 3.642 3.960 -0.019 0.000 0.220 270 G C 0.025 174.974 174.900 0.081 0.000 1.403 270 G CA -0.178 44.938 45.100 0.026 0.000 0.931 270 G HN 0.525 nan 8.290 nan 0.000 0.654 271 W N 2.464 123.883 121.300 0.197 0.000 2.170 271 W HA 0.539 5.188 4.660 -0.019 0.000 0.342 271 W C 0.844 177.488 176.519 0.208 0.000 1.294 271 W CA -0.070 57.379 57.345 0.174 0.000 1.246 271 W CB 0.352 29.892 29.460 0.133 0.000 1.156 271 W HN 0.361 nan 8.180 nan 0.000 0.572 272 E N 1.656 122.169 120.200 0.522 0.000 2.256 272 E HA 0.561 4.899 4.350 -0.019 0.000 0.267 272 E C -0.838 176.058 176.600 0.494 0.000 0.892 272 E CA -1.160 55.519 56.400 0.465 0.000 0.775 272 E CB 1.745 31.682 29.700 0.395 0.000 1.207 272 E HN 0.170 nan 8.360 nan 0.000 0.420 273 M N 1.894 121.747 119.600 0.422 0.000 2.572 273 M HA 0.478 4.946 4.480 -0.019 0.000 0.299 273 M C -1.525 175.015 176.300 0.401 0.000 1.205 273 M CA -0.422 55.075 55.300 0.329 0.000 0.876 273 M CB 1.670 34.384 32.600 0.189 0.000 1.728 273 M HN 0.295 nan 8.290 nan 0.000 0.458 274 L N 0.384 121.811 121.223 0.340 0.000 2.371 274 L HA 0.556 4.884 4.340 -0.019 0.000 0.262 274 L C -0.710 176.352 176.870 0.320 0.000 1.006 274 L CA -0.705 54.342 54.840 0.346 0.000 0.818 274 L CB 1.672 43.852 42.059 0.202 0.000 1.354 274 L HN 0.539 nan 8.230 nan 0.000 0.415 275 D N 0.934 121.517 120.400 0.306 0.000 2.458 275 D HA -0.060 4.568 4.640 -0.019 0.000 0.243 275 D C -0.809 175.661 176.300 0.282 0.000 1.146 275 D CA 0.295 54.434 54.000 0.231 0.000 0.877 275 D CB 0.970 41.875 40.800 0.175 0.000 1.176 275 D HN 0.382 nan 8.370 nan 0.000 0.461 276 W N 4.910 126.263 121.300 0.089 0.000 2.351 276 W HA 0.250 4.899 4.660 -0.020 0.000 0.311 276 W C -2.257 174.303 176.519 0.068 0.000 1.168 276 W CA -1.604 55.802 57.345 0.102 0.000 1.200 276 W CB 1.313 30.838 29.460 0.110 0.000 1.221 276 W HN 0.278 nan 8.180 nan 0.000 0.519 277 P HA 0.545 nan 4.420 nan 0.000 0.284 277 P C -1.525 175.485 177.300 -0.483 0.000 1.287 277 P CA -0.331 62.027 63.100 -1.236 0.000 0.824 277 P CB 2.789 33.826 31.700 -1.106 0.000 1.180 278 V N -1.932 117.724 119.914 -0.430 0.000 3.177 278 V HA 0.526 4.634 4.120 -0.019 0.000 0.287 278 V C -0.889 175.130 176.094 -0.124 0.000 1.465 278 V CA -0.073 62.124 62.300 -0.170 0.000 1.020 278 V CB 1.328 33.105 31.823 -0.077 0.000 1.152 278 V HN 1.020 nan 8.190 nan 0.000 0.448 279 N N 4.318 122.865 118.700 -0.255 0.000 2.508 279 N HA 0.638 5.367 4.740 -0.019 0.000 0.285 279 N C -1.691 173.440 175.510 -0.632 0.000 1.144 279 N CA -1.022 51.709 53.050 -0.532 0.000 0.978 279 N CB 1.018 39.239 38.487 -0.443 0.000 1.180 279 N HN 0.702 nan 8.380 nan 0.000 0.484 280 P HA -0.148 nan 4.420 nan 0.000 0.219 280 P C 0.069 177.147 177.300 -0.369 0.000 1.146 280 P CA 0.966 63.687 63.100 -0.631 0.000 0.808 280 P CB 0.223 31.549 31.700 -0.623 0.000 0.779 281 D N -0.366 119.826 120.400 -0.347 0.000 2.149 281 D HA -0.122 4.507 4.640 -0.019 0.000 0.198 281 D C 2.160 178.357 176.300 -0.173 0.000 0.990 281 D CA 1.292 55.159 54.000 -0.222 0.000 0.839 281 D CB -0.507 40.171 40.800 -0.202 0.000 0.948 281 D HN 0.166 nan 8.370 nan 0.000 0.460 282 S N -0.514 115.070 115.700 -0.193 0.000 2.387 282 S HA -0.021 4.437 4.470 -0.019 0.000 0.226 282 S C 1.290 175.818 174.600 -0.121 0.000 1.026 282 S CA 0.039 58.156 58.200 -0.139 0.000 0.972 282 S CB -0.022 63.098 63.200 -0.135 0.000 0.814 282 S HN 0.077 nan 8.310 nan 0.000 0.477 292 A N 4.146 126.983 122.820 0.029 0.000 2.014 292 A HA 0.361 4.669 4.320 -0.019 0.000 0.218 292 A C 0.771 178.390 177.584 0.058 0.000 1.163 292 A CA 1.352 53.413 52.037 0.040 0.000 0.652 292 A CB 0.221 19.242 19.000 0.036 0.000 0.808 292 A HN 1.127 nan 8.150 nan 0.000 0.449 293 L N -1.721 119.538 121.223 0.060 0.000 2.516 293 L HA 0.657 4.985 4.340 -0.019 0.000 0.267 293 L C -1.469 175.447 176.870 0.078 0.000 0.957 293 L CA -0.599 54.290 54.840 0.081 0.000 0.860 293 L CB 1.980 44.089 42.059 0.084 0.000 1.265 293 L HN 0.058 nan 8.230 nan 0.000 0.403 294 A N 4.421 127.293 122.820 0.087 0.000 2.605 294 A HA 0.805 5.114 4.320 -0.019 0.000 0.293 294 A C -0.434 177.193 177.584 0.072 0.000 1.216 294 A CA -0.045 52.030 52.037 0.063 0.000 0.742 294 A CB 1.187 20.205 19.000 0.030 0.000 1.170 294 A HN 0.934 nan 8.150 nan 0.000 0.443 295 A N 3.335 126.204 122.820 0.081 0.000 2.320 295 A HA 0.744 5.052 4.320 -0.019 0.000 0.287 295 A C 0.139 177.668 177.584 -0.091 0.000 1.181 295 A CA -0.366 51.691 52.037 0.033 0.000 0.831 295 A CB 0.350 19.421 19.000 0.118 0.000 1.102 295 A HN 0.675 nan 8.150 nan 0.000 0.513 296 R N 2.530 122.943 120.500 -0.146 0.000 2.628 296 R HA 0.445 4.773 4.340 -0.019 0.000 0.288 296 R C -3.179 172.988 176.300 -0.221 0.000 0.980 296 R CA -2.111 53.900 56.100 -0.149 0.000 0.891 296 R CB 1.667 31.924 30.300 -0.073 0.000 1.188 296 R HN 0.404 nan 8.270 nan 0.000 0.450 297 P HA 0.028 nan 4.420 nan 0.000 0.268 297 P C -0.335 176.895 177.300 -0.115 0.000 1.205 297 P CA -0.256 62.724 63.100 -0.201 0.000 0.771 297 P CB 0.609 32.222 31.700 -0.145 0.000 0.858 298 V N -1.760 118.094 119.914 -0.100 0.000 2.715 298 V HA 0.891 4.999 4.120 -0.019 0.000 0.310 298 V C -0.142 176.054 176.094 0.170 0.000 1.054 298 V CA -1.277 61.038 62.300 0.025 0.000 0.928 298 V CB 1.024 32.800 31.823 -0.078 0.000 1.007 298 V HN 0.441 nan 8.190 nan 0.000 0.437 299 K N 1.714 122.269 120.400 0.258 0.000 2.213 299 K HA 0.900 5.209 4.320 -0.019 0.000 0.270 299 K C 0.174 177.027 176.600 0.422 0.000 1.002 299 K CA -0.265 56.188 56.287 0.276 0.000 0.868 299 K CB 1.226 33.821 32.500 0.158 0.000 1.093 299 K HN 2.011 nan 8.250 nan 0.000 0.454 300 A N 2.054 125.101 122.820 0.377 0.000 2.462 300 A HA 0.569 4.877 4.320 -0.019 0.000 0.243 300 A C 0.030 177.594 177.584 -0.033 0.000 1.076 300 A CA -0.241 51.806 52.037 0.016 0.000 0.773 300 A CB -0.373 18.587 19.000 -0.068 0.000 1.010 300 A HN 0.787 nan 8.150 nan 0.000 0.493 301 I N 2.468 122.944 120.570 -0.157 0.000 2.306 301 I HA 0.241 4.399 4.170 -0.019 0.000 0.288 301 I C -0.215 175.818 176.117 -0.141 0.000 1.036 301 I CA 0.134 61.382 61.300 -0.087 0.000 1.221 301 I CB 1.283 39.251 38.000 -0.053 0.000 1.385 301 I HN 0.524 nan 8.210 nan 0.000 0.472 302 T N 6.458 120.962 114.554 -0.084 0.000 2.912 302 T HA 0.431 4.769 4.350 -0.019 0.000 0.326 302 T C -1.824 172.844 174.700 -0.053 0.000 1.080 302 T CA -0.926 61.129 62.100 -0.076 0.000 1.000 302 T CB 0.986 69.827 68.868 -0.045 0.000 1.008 302 T HN 0.453 nan 8.240 nan 0.000 0.473 303 P HA 0.569 nan 4.420 nan 0.000 0.281 303 P C -3.043 174.177 177.300 -0.133 0.000 1.281 303 P CA -2.150 60.899 63.100 -0.085 0.000 0.811 303 P CB 0.002 31.665 31.700 -0.062 0.000 1.154 304 P HA 0.061 nan 4.420 nan 0.000 0.266 304 P C -0.324 176.814 177.300 -0.269 0.000 1.195 304 P CA 0.487 63.394 63.100 -0.322 0.000 0.768 304 P CB -0.079 31.275 31.700 -0.576 0.000 0.838 305 T N 5.582 119.977 114.554 -0.264 0.000 2.814 305 T HA 0.239 4.577 4.350 -0.019 0.000 0.297 305 T C -2.125 172.441 174.700 -0.223 0.000 0.956 305 T CA -1.123 60.850 62.100 -0.212 0.000 1.123 305 T CB -0.177 68.563 68.868 -0.213 0.000 0.902 305 T HN 0.264 nan 8.240 nan 0.000 0.528 306 P HA 0.172 nan 4.420 nan 0.000 0.268 306 P C -0.386 176.835 177.300 -0.131 0.000 1.208 306 P CA -0.415 62.603 63.100 -0.136 0.000 0.777 306 P CB 0.259 31.903 31.700 -0.094 0.000 0.875 307 A N 2.742 125.497 122.820 -0.108 0.000 2.592 307 A HA 0.009 4.317 4.320 -0.019 0.000 0.250 307 A C 0.199 177.723 177.584 -0.098 0.000 1.017 307 A CA 0.314 52.293 52.037 -0.097 0.000 0.794 307 A CB -0.860 18.098 19.000 -0.071 0.000 0.917 307 A HN 0.371 nan 8.150 nan 0.000 0.515 308 V N 6.425 126.272 119.914 -0.111 0.000 2.385 308 V HA 0.124 4.232 4.120 -0.019 0.000 0.269 308 V C 1.608 177.661 176.094 -0.069 0.000 1.043 308 V CA -0.413 61.830 62.300 -0.094 0.000 0.906 308 V CB 0.848 32.601 31.823 -0.116 0.000 0.995 308 V HN 1.049 nan 8.190 nan 0.000 0.467 309 R N 3.698 124.167 120.500 -0.052 0.000 2.091 309 R HA -0.106 4.222 4.340 -0.019 0.000 0.238 309 R C 1.364 177.652 176.300 -0.019 0.000 1.136 309 R CA 1.529 57.603 56.100 -0.044 0.000 0.959 309 R CB -0.146 30.131 30.300 -0.038 0.000 0.856 309 R HN 0.743 nan 8.270 nan 0.000 0.437 310 A N 1.793 124.630 122.820 0.028 0.000 3.077 310 A HA 0.226 4.534 4.320 -0.019 0.000 0.255 310 A C -0.447 177.235 177.584 0.164 0.000 1.728 310 A CA 0.073 52.186 52.037 0.127 0.000 1.383 310 A CB -0.008 19.083 19.000 0.151 0.000 1.097 310 A HN 0.055 nan 8.150 nan 0.000 0.634 311 S N 0.329 116.076 115.700 0.079 0.000 2.568 311 S HA 0.526 4.984 4.470 -0.019 0.000 0.293 311 S C -0.896 173.733 174.600 0.048 0.000 1.089 311 S CA -0.587 57.668 58.200 0.092 0.000 0.945 311 S CB 1.196 64.372 63.200 -0.040 0.000 1.077 311 S HN 0.681 nan 8.310 nan 0.000 0.485 312 W N 3.852 125.126 121.300 -0.043 0.000 2.311 312 W HA 0.534 5.182 4.660 -0.020 0.000 0.317 312 W C -1.810 174.533 176.519 -0.292 0.000 1.065 312 W CA -0.531 56.700 57.345 -0.190 0.000 1.364 312 W CB 0.463 29.928 29.460 0.009 0.000 1.233 312 W HN 0.321 nan 8.180 nan 0.000 0.409 313 V N 7.769 127.220 119.914 -0.771 0.000 2.398 313 V HA 0.373 4.481 4.120 -0.019 0.000 0.286 313 V C 0.027 175.688 176.094 -0.722 0.000 1.026 313 V CA -0.280 61.536 62.300 -0.806 0.000 0.868 313 V CB 1.046 31.881 31.823 -1.646 0.000 0.982 313 V HN 0.663 nan 8.190 nan 0.000 0.443 314 H N 2.684 121.644 119.070 -0.184 0.000 2.960 314 H HA 0.935 5.479 4.556 -0.019 0.000 0.323 314 H C -1.190 174.353 175.328 0.358 0.000 1.326 314 H CA -1.322 54.716 56.048 -0.016 0.000 1.124 314 H CB 2.285 32.057 29.762 0.017 0.000 1.853 314 H HN 0.420 nan 8.280 nan 0.000 0.536 315 K N 0.968 121.428 120.400 0.100 0.000 2.570 315 K HA 0.271 4.579 4.320 -0.019 0.000 0.256 315 K C -1.378 175.292 176.600 0.117 0.000 0.939 315 K CA -0.054 56.254 56.287 0.034 0.000 0.833 315 K CB 2.061 34.582 32.500 0.036 0.000 1.318 315 K HN 0.959 nan 8.250 nan 0.000 0.433 316 T N -0.181 114.474 114.554 0.169 0.000 2.927 316 T HA 0.893 5.231 4.350 -0.019 0.000 0.281 316 T C 0.262 175.069 174.700 0.178 0.000 0.998 316 T CA -0.494 61.775 62.100 0.282 0.000 1.019 316 T CB 1.661 70.635 68.868 0.176 0.000 1.061 316 T HN 0.643 nan 8.240 nan 0.000 0.518 317 G N -0.710 108.203 108.800 0.188 0.000 2.733 317 G HA2 0.750 4.699 3.960 -0.019 0.000 0.297 317 G HA3 0.750 4.699 3.960 -0.019 0.000 0.297 317 G C -1.554 173.450 174.900 0.173 0.000 1.422 317 G CA -0.616 44.595 45.100 0.185 0.000 0.942 317 G HN 1.142 nan 8.290 nan 0.000 0.510 318 A N 0.390 123.312 122.820 0.171 0.000 2.549 318 A HA 0.969 5.277 4.320 -0.019 0.000 0.297 318 A C 0.033 177.719 177.584 0.169 0.000 1.061 318 A CA 0.108 52.247 52.037 0.170 0.000 0.690 318 A CB 1.701 20.765 19.000 0.106 0.000 1.287 318 A HN 1.824 nan 8.150 nan 0.000 0.402 319 T N -1.906 112.785 114.554 0.228 0.000 2.724 319 T HA 0.637 4.975 4.350 -0.019 0.000 0.274 319 T C 1.379 176.188 174.700 0.181 0.000 0.984 319 T CA 0.192 62.403 62.100 0.185 0.000 1.024 319 T CB 0.867 69.898 68.868 0.271 0.000 1.320 319 T HN 1.512 nan 8.240 nan 0.000 0.555 320 G N -0.274 108.617 108.800 0.151 0.000 2.469 320 G HA2 0.140 4.088 3.960 -0.019 0.000 0.220 320 G HA3 0.140 4.088 3.960 -0.019 0.000 0.220 320 G C 1.150 176.130 174.900 0.134 0.000 1.136 320 G CA 0.709 45.880 45.100 0.118 0.000 0.759 320 G HN 1.190 nan 8.290 nan 0.000 0.562 321 G N -1.481 107.433 108.800 0.191 0.000 3.441 321 G HA2 0.481 4.430 3.960 -0.019 0.000 0.263 321 G HA3 0.481 4.430 3.960 -0.019 0.000 0.263 321 G C -0.415 174.433 174.900 -0.086 0.000 1.014 321 G CA -0.472 44.651 45.100 0.039 0.000 0.833 321 G HN 0.192 nan 8.290 nan 0.000 0.514 322 F N -0.205 119.877 119.950 0.221 0.000 2.576 322 F HA 0.689 5.204 4.527 -0.020 0.000 0.313 322 F C 0.326 176.270 175.800 0.241 0.000 1.078 322 F CA -1.032 57.138 58.000 0.284 0.000 0.921 322 F CB 2.607 41.796 39.000 0.314 0.000 1.232 322 F HN 0.013 nan 8.300 nan 0.000 0.459 323 G N 0.830 109.914 108.800 0.474 0.000 2.683 323 G HA2 0.556 4.505 3.960 -0.019 0.000 0.299 323 G HA3 0.556 4.505 3.960 -0.019 0.000 0.299 323 G C -1.474 173.615 174.900 0.315 0.000 1.432 323 G CA -0.706 44.565 45.100 0.285 0.000 0.978 323 G HN 0.737 nan 8.290 nan 0.000 0.513 324 S N 1.041 116.891 115.700 0.250 0.000 2.599 324 S HA 0.857 5.315 4.470 -0.019 0.000 0.287 324 S C -1.500 173.294 174.600 0.323 0.000 1.105 324 S CA -0.947 57.416 58.200 0.271 0.000 0.899 324 S CB 2.464 65.814 63.200 0.251 0.000 1.100 324 S HN 1.017 nan 8.310 nan 0.000 0.482 325 Y N 0.253 120.655 120.300 0.170 0.000 2.519 325 Y HA 0.642 5.180 4.550 -0.020 0.000 0.336 325 Y C -1.934 174.102 175.900 0.226 0.000 1.089 325 Y CA -0.833 57.379 58.100 0.187 0.000 1.025 325 Y CB 1.733 40.305 38.460 0.187 0.000 1.318 325 Y HN 0.785 nan 8.280 nan 0.000 0.452 326 V N 4.201 123.915 119.914 -0.333 0.000 2.686 326 V HA 0.961 5.069 4.120 -0.019 0.000 0.306 326 V C -0.972 174.867 176.094 -0.426 0.000 1.065 326 V CA -0.274 61.931 62.300 -0.159 0.000 0.894 326 V CB 1.523 33.492 31.823 0.244 0.000 1.004 326 V HN 1.011 nan 8.190 nan 0.000 0.424 327 A N 4.651 127.238 122.820 -0.388 0.000 2.549 327 A HA 1.040 5.348 4.320 -0.019 0.000 0.297 327 A C -1.332 175.928 177.584 -0.540 0.000 1.061 327 A CA -0.515 51.129 52.037 -0.654 0.000 0.690 327 A CB 1.847 20.242 19.000 -1.009 0.000 1.287 327 A HN 1.438 nan 8.150 nan 0.000 0.402 328 F N -0.768 118.704 119.950 -0.797 0.000 2.686 328 F HA 0.851 5.366 4.527 -0.020 0.000 0.311 328 F C -1.307 174.099 175.800 -0.657 0.000 1.128 328 F CA -1.300 56.310 58.000 -0.650 0.000 0.946 328 F CB 1.366 40.054 39.000 -0.520 0.000 1.336 328 F HN 0.322 nan 8.300 nan 0.000 0.457 329 I N 2.173 122.529 120.570 -0.358 0.000 2.466 329 I HA 0.310 4.468 4.170 -0.019 0.000 0.279 329 I C -2.176 173.819 176.117 -0.203 0.000 1.033 329 I CA -1.859 59.192 61.300 -0.414 0.000 1.123 329 I CB 1.944 39.543 38.000 -0.667 0.000 1.237 329 I HN 0.371 nan 8.210 nan 0.000 0.460 330 P HA -0.218 nan 4.420 nan 0.000 0.216 330 P C 1.434 178.676 177.300 -0.097 0.000 1.150 330 P CA 1.202 64.260 63.100 -0.069 0.000 0.837 330 P CB 0.280 31.948 31.700 -0.053 0.000 0.786 331 E N 0.039 120.183 120.200 -0.092 0.000 2.204 331 E HA -0.199 4.140 4.350 -0.019 0.000 0.195 331 E C 0.950 177.509 176.600 -0.070 0.000 0.990 331 E CA 1.085 57.452 56.400 -0.055 0.000 0.821 331 E CB -0.147 29.557 29.700 0.008 0.000 0.750 331 E HN 0.055 nan 8.360 nan 0.000 0.477 332 K N 0.473 120.801 120.400 -0.121 0.000 2.387 332 K HA 0.051 4.360 4.320 -0.019 0.000 0.203 332 K C -0.333 176.174 176.600 -0.156 0.000 1.030 332 K CA 0.088 56.300 56.287 -0.125 0.000 1.099 332 K CB 0.925 33.336 32.500 -0.149 0.000 0.863 332 K HN 0.056 nan 8.250 nan 0.000 0.529 333 E N 0.531 120.641 120.200 -0.149 0.000 2.328 333 E HA -0.235 4.103 4.350 -0.019 0.000 0.233 333 E C -0.341 176.164 176.600 -0.158 0.000 1.219 333 E CA 0.529 56.836 56.400 -0.155 0.000 0.717 333 E CB -2.108 27.497 29.700 -0.158 0.000 1.210 333 E HN 0.193 nan 8.360 nan 0.000 0.381 334 L N -1.126 120.004 121.223 -0.155 0.000 2.401 334 L HA 0.833 5.161 4.340 -0.019 0.000 0.266 334 L C 0.216 177.008 176.870 -0.129 0.000 0.991 334 L CA 0.313 55.077 54.840 -0.126 0.000 0.818 334 L CB 2.252 44.223 42.059 -0.147 0.000 1.321 334 L HN 0.146 nan 8.230 nan 0.000 0.413 335 G N 3.844 112.596 108.800 -0.079 0.000 2.623 335 G HA2 0.617 4.565 3.960 -0.019 0.000 0.290 335 G HA3 0.617 4.565 3.960 -0.019 0.000 0.290 335 G C -2.226 172.657 174.900 -0.027 0.000 1.437 335 G CA -0.465 44.586 45.100 -0.082 0.000 0.798 335 G HN 0.810 nan 8.290 nan 0.000 0.488 336 I N -0.222 120.334 120.570 -0.024 0.000 2.827 336 I HA 0.646 4.805 4.170 -0.019 0.000 0.298 336 I C -1.313 174.854 176.117 0.084 0.000 1.235 336 I CA -1.015 60.318 61.300 0.055 0.000 1.021 336 I CB 2.344 40.392 38.000 0.080 0.000 1.259 336 I HN 0.376 nan 8.210 nan 0.000 0.427 337 V N 7.104 127.107 119.914 0.147 0.000 2.588 337 V HA 0.513 4.622 4.120 -0.019 0.000 0.304 337 V C -0.486 175.730 176.094 0.204 0.000 1.042 337 V CA -0.463 61.942 62.300 0.175 0.000 0.877 337 V CB 1.811 33.749 31.823 0.193 0.000 0.996 337 V HN 0.642 nan 8.190 nan 0.000 0.425 338 M N 5.970 125.706 119.600 0.227 0.000 2.085 338 M HA 0.592 5.060 4.480 -0.019 0.000 0.309 338 M C -1.272 175.126 176.300 0.163 0.000 0.947 338 M CA -0.127 55.307 55.300 0.224 0.000 0.918 338 M CB 1.687 34.472 32.600 0.309 0.000 1.504 338 M HN 0.413 nan 8.290 nan 0.000 0.420 339 L N 3.049 124.264 121.223 -0.013 0.000 2.333 339 L HA 0.957 5.285 4.340 -0.019 0.000 0.280 339 L C -0.364 176.336 176.870 -0.283 0.000 1.004 339 L CA -0.694 53.990 54.840 -0.259 0.000 0.820 339 L CB 1.651 43.238 42.059 -0.787 0.000 1.247 339 L HN 0.772 nan 8.230 nan 0.000 0.416 340 A N 2.155 125.086 122.820 0.184 0.000 2.475 340 A HA 0.609 4.917 4.320 -0.019 0.000 0.301 340 A C -0.457 177.521 177.584 0.657 0.000 1.059 340 A CA -0.754 51.533 52.037 0.418 0.000 0.710 340 A CB 1.330 20.562 19.000 0.387 0.000 1.288 340 A HN 0.747 nan 8.150 nan 0.000 0.408 341 N N 1.109 120.130 118.700 0.534 0.000 2.558 341 N HA 0.196 4.924 4.740 -0.019 0.000 0.281 341 N C -0.520 175.019 175.510 0.048 0.000 1.219 341 N CA -0.168 52.906 53.050 0.040 0.000 0.942 341 N CB 0.323 38.775 38.487 -0.057 0.000 1.241 341 N HN 0.612 nan 8.380 nan 0.000 0.511 342 K N 0.117 120.631 120.400 0.190 0.000 2.523 342 K HA 0.248 4.556 4.320 -0.019 0.000 0.257 342 K C -1.484 175.305 176.600 0.315 0.000 0.932 342 K CA -0.702 55.706 56.287 0.202 0.000 0.812 342 K CB 1.308 33.922 32.500 0.190 0.000 1.326 342 K HN -0.056 nan 8.250 nan 0.000 0.433 343 N N 3.983 122.822 118.700 0.231 0.000 2.508 343 N HA 0.092 4.820 4.740 -0.019 0.000 0.253 343 N C -1.393 174.230 175.510 0.189 0.000 1.145 343 N CA -0.059 53.106 53.050 0.193 0.000 0.973 343 N CB -0.243 38.326 38.487 0.138 0.000 1.305 343 N HN 0.469 nan 8.380 nan 0.000 0.506 344 Y N 1.330 121.680 120.300 0.083 0.000 2.534 344 Y HA 0.777 5.315 4.550 -0.021 0.000 0.329 344 Y C -2.475 173.449 175.900 0.041 0.000 1.154 344 Y CA -3.048 55.085 58.100 0.054 0.000 1.192 344 Y CB -0.041 38.446 38.460 0.045 0.000 1.275 344 Y HN 0.245 nan 8.280 nan 0.000 0.491 345 P HA 0.066 nan 4.420 nan 0.000 0.268 345 P C -0.034 177.155 177.300 -0.185 0.000 1.204 345 P CA 0.135 63.198 63.100 -0.062 0.000 0.768 345 P CB 0.745 32.458 31.700 0.022 0.000 0.842 346 N N 4.050 122.645 118.700 -0.175 0.000 2.104 346 N HA -0.130 4.598 4.740 -0.019 0.000 0.190 346 N C -0.908 174.503 175.510 -0.166 0.000 1.024 346 N CA 1.811 54.740 53.050 -0.202 0.000 0.853 346 N CB -1.786 36.621 38.487 -0.133 0.000 1.008 346 N HN 0.447 nan 8.380 nan 0.000 0.424 347 P HA -0.039 nan 4.420 nan 0.000 0.216 347 P C 1.076 178.351 177.300 -0.041 0.000 1.150 347 P CA 1.384 64.444 63.100 -0.067 0.000 0.837 347 P CB -0.059 31.616 31.700 -0.042 0.000 0.786 348 A N 0.048 122.872 122.820 0.007 0.000 1.933 348 A HA -0.219 4.089 4.320 -0.019 0.000 0.218 348 A C 2.207 179.863 177.584 0.121 0.000 1.175 348 A CA 1.440 53.535 52.037 0.097 0.000 0.628 348 A CB -0.963 18.167 19.000 0.217 0.000 0.814 348 A HN 0.109 nan 8.150 nan 0.000 0.444 349 R N -0.731 119.779 120.500 0.016 0.000 2.073 349 R HA -0.068 4.261 4.340 -0.019 0.000 0.234 349 R C 2.000 178.197 176.300 -0.171 0.000 1.134 349 R CA 1.493 57.558 56.100 -0.058 0.000 0.952 349 R CB -0.673 29.430 30.300 -0.329 0.000 0.850 349 R HN 0.369 nan 8.270 nan 0.000 0.433 350 V N 1.720 121.469 119.914 -0.276 0.000 2.358 350 V HA -0.207 3.901 4.120 -0.019 0.000 0.246 350 V C 1.649 177.815 176.094 0.120 0.000 1.047 350 V CA 1.805 64.028 62.300 -0.128 0.000 1.035 350 V CB -0.449 31.327 31.823 -0.079 0.000 0.658 350 V HN 0.239 nan 8.190 nan 0.000 0.452 351 D N 0.547 120.985 120.400 0.063 0.000 2.104 351 D HA -0.153 4.475 4.640 -0.019 0.000 0.194 351 D C 2.234 178.663 176.300 0.214 0.000 0.994 351 D CA 1.779 55.845 54.000 0.109 0.000 0.830 351 D CB -0.279 40.550 40.800 0.049 0.000 0.959 351 D HN 0.440 nan 8.370 nan 0.000 0.452 352 A N 1.097 124.023 122.820 0.178 0.000 1.873 352 A HA -0.032 4.276 4.320 -0.019 0.000 0.215 352 A C 2.345 180.082 177.584 0.255 0.000 1.186 352 A CA 2.371 54.515 52.037 0.178 0.000 0.616 352 A CB -0.866 18.210 19.000 0.128 0.000 0.823 352 A HN 0.233 nan 8.150 nan 0.000 0.442 353 A N -1.476 121.555 122.820 0.352 0.000 1.873 353 A HA -0.235 4.073 4.320 -0.019 0.000 0.218 353 A C 2.036 179.945 177.584 0.542 0.000 1.193 353 A CA 1.735 54.061 52.037 0.481 0.000 0.629 353 A CB -1.119 18.351 19.000 0.783 0.000 0.826 353 A HN 0.840 nan 8.150 nan 0.000 0.447 354 W N 0.290 121.841 121.300 0.418 0.000 2.338 354 W HA -0.249 4.399 4.660 -0.020 0.000 0.304 354 W C 2.419 179.072 176.519 0.224 0.000 1.212 354 W CA 2.334 59.866 57.345 0.311 0.000 1.264 354 W CB -0.241 29.256 29.460 0.060 0.000 1.142 354 W HN 0.433 nan 8.180 nan 0.000 0.512 355 Q N 0.356 120.422 119.800 0.443 0.000 2.061 355 Q HA -0.212 4.117 4.340 -0.019 0.000 0.204 355 Q C 2.010 178.038 176.000 0.046 0.000 0.984 355 Q CA 2.647 58.602 55.803 0.254 0.000 0.846 355 Q CB -0.681 28.200 28.738 0.239 0.000 0.902 355 Q HN 0.476 nan 8.270 nan 0.000 0.421 356 I N -0.622 119.993 120.570 0.075 0.000 2.202 356 I HA -0.255 3.903 4.170 -0.019 0.000 0.242 356 I C 1.961 178.067 176.117 -0.018 0.000 1.091 356 I CA 0.885 62.197 61.300 0.019 0.000 1.368 356 I CB -0.200 37.820 38.000 0.034 0.000 1.058 356 I HN 0.205 nan 8.210 nan 0.000 0.410 357 L N 0.178 121.401 121.223 -0.001 0.000 2.109 357 L HA -0.175 4.153 4.340 -0.019 0.000 0.207 357 L C 2.298 179.093 176.870 -0.125 0.000 1.086 357 L CA 1.215 56.029 54.840 -0.042 0.000 0.760 357 L CB -0.775 41.276 42.059 -0.013 0.000 0.910 357 L HN 0.326 nan 8.230 nan 0.000 0.437 358 N N 0.782 119.281 118.700 -0.335 0.000 2.069 358 N HA -0.195 4.534 4.740 -0.019 0.000 0.191 358 N C 1.849 177.243 175.510 -0.194 0.000 1.031 358 N CA 1.726 54.506 53.050 -0.450 0.000 0.852 358 N CB -0.091 37.647 38.487 -1.248 0.000 1.018 358 N HN 0.257 nan 8.380 nan 0.000 0.423 359 A N 0.234 122.960 122.820 -0.156 0.000 1.948 359 A HA -0.103 4.206 4.320 -0.019 0.000 0.220 359 A C 2.110 179.681 177.584 -0.020 0.000 1.177 359 A CA 1.320 53.319 52.037 -0.064 0.000 0.636 359 A CB -0.712 18.259 19.000 -0.048 0.000 0.815 359 A HN 0.409 nan 8.150 nan 0.000 0.449 360 L N -1.539 119.682 121.223 -0.003 0.000 2.567 360 L HA 0.165 4.493 4.340 -0.019 0.000 0.225 360 L C 1.829 178.780 176.870 0.134 0.000 1.119 360 L CA 0.245 55.132 54.840 0.079 0.000 0.871 360 L CB -0.629 41.494 42.059 0.108 0.000 1.036 360 L HN 0.621 nan 8.230 nan 0.000 0.459 361 Q N 0.000 119.845 119.800 0.074 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.019 0.000 0.214 361 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 361 Q CB 0.000 28.817 28.738 0.132 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481