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 2pu2_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.515 177.584 -0.115 0.000 1.274 4 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 4 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 5 P HA 0.120 nan 4.420 nan 0.000 0.263 5 P C 0.768 177.983 177.300 -0.142 0.000 1.175 5 P CA 0.175 63.160 63.100 -0.192 0.000 0.761 5 P CB 0.525 32.042 31.700 -0.304 0.000 0.794 6 Q N 1.922 121.675 119.800 -0.077 0.000 2.181 6 Q HA -0.288 4.041 4.340 -0.019 0.000 0.205 6 Q C 1.937 177.901 176.000 -0.060 0.000 0.980 6 Q CA 1.520 57.299 55.803 -0.040 0.000 0.862 6 Q CB -0.034 28.690 28.738 -0.023 0.000 0.905 6 Q HN 0.524 nan 8.270 nan 0.000 0.429 7 Q N 0.060 119.793 119.800 -0.111 0.000 2.061 7 Q HA -0.202 4.127 4.340 -0.019 0.000 0.204 7 Q C 1.964 177.871 176.000 -0.155 0.000 0.984 7 Q CA 1.716 57.440 55.803 -0.130 0.000 0.846 7 Q CB -0.093 28.540 28.738 -0.175 0.000 0.902 7 Q HN 0.523 nan 8.270 nan 0.000 0.421 8 I N 0.441 120.876 120.570 -0.225 0.000 2.202 8 I HA -0.257 3.902 4.170 -0.019 0.000 0.242 8 I C 2.257 178.317 176.117 -0.095 0.000 1.091 8 I CA 1.226 62.400 61.300 -0.209 0.000 1.368 8 I CB -0.438 37.369 38.000 -0.321 0.000 1.058 8 I HN 0.328 nan 8.210 nan 0.000 0.410 9 N N 1.113 119.839 118.700 0.042 0.000 2.037 9 N HA -0.262 4.467 4.740 -0.019 0.000 0.196 9 N C 1.528 177.116 175.510 0.130 0.000 1.034 9 N CA 2.181 55.352 53.050 0.201 0.000 0.861 9 N CB -0.004 38.628 38.487 0.241 0.000 1.039 9 N HN 0.205 nan 8.380 nan 0.000 0.427 10 D N -0.096 120.338 120.400 0.057 0.000 2.084 10 D HA -0.134 4.494 4.640 -0.019 0.000 0.194 10 D C 1.944 178.251 176.300 0.012 0.000 0.990 10 D CA 0.715 54.745 54.000 0.051 0.000 0.826 10 D CB -0.478 40.331 40.800 0.015 0.000 0.971 10 D HN 0.343 nan 8.370 nan 0.000 0.453 11 I N 0.777 121.319 120.570 -0.047 0.000 2.226 11 I HA -0.226 3.933 4.170 -0.019 0.000 0.245 11 I C 2.173 178.230 176.117 -0.100 0.000 1.100 11 I CA 0.965 62.227 61.300 -0.064 0.000 1.374 11 I CB -0.256 37.697 38.000 -0.078 0.000 1.057 11 I HN -0.188 nan 8.210 nan 0.000 0.413 12 V N 0.916 120.703 119.914 -0.212 0.000 2.233 12 V HA -0.345 3.764 4.120 -0.019 0.000 0.247 12 V C 2.606 178.556 176.094 -0.241 0.000 1.050 12 V CA 2.355 64.439 62.300 -0.359 0.000 1.010 12 V CB -1.157 30.095 31.823 -0.952 0.000 0.637 12 V HN 0.476 nan 8.190 nan 0.000 0.444 13 H N 0.312 119.344 119.070 -0.062 0.000 2.353 13 H HA -0.090 4.454 4.556 -0.019 0.000 0.300 13 H C 2.570 177.913 175.328 0.025 0.000 1.090 13 H CA 1.810 57.918 56.048 0.100 0.000 1.327 13 H CB -0.152 29.698 29.762 0.146 0.000 1.383 13 H HN 0.371 nan 8.280 nan 0.000 0.508 14 R N -0.213 120.353 120.500 0.110 0.000 2.152 14 R HA -0.079 4.250 4.340 -0.019 0.000 0.232 14 R C 2.167 178.469 176.300 0.002 0.000 1.117 14 R CA 1.593 57.722 56.100 0.048 0.000 0.981 14 R CB -0.010 30.310 30.300 0.033 0.000 0.870 14 R HN 0.250 nan 8.270 nan 0.000 0.451 15 T N 0.622 115.159 114.554 -0.029 0.000 2.901 15 T HA 0.068 4.407 4.350 -0.019 0.000 0.252 15 T C 1.762 176.396 174.700 -0.110 0.000 1.035 15 T CA 0.507 62.579 62.100 -0.047 0.000 1.142 15 T CB 0.134 68.982 68.868 -0.033 0.000 0.869 15 T HN 0.003 nan 8.240 nan 0.000 0.442 16 I N 1.887 122.340 120.570 -0.195 0.000 2.353 16 I HA -0.064 4.095 4.170 -0.019 0.000 0.248 16 I C 2.599 178.451 176.117 -0.441 0.000 1.119 16 I CA 1.247 62.306 61.300 -0.401 0.000 1.417 16 I CB -1.793 35.753 38.000 -0.756 0.000 1.078 16 I HN 0.232 nan 8.210 nan 0.000 0.421 17 T N 2.304 116.687 114.554 -0.284 0.000 2.635 17 T HA -0.112 4.227 4.350 -0.019 0.000 0.267 17 T C -0.202 174.411 174.700 -0.145 0.000 1.040 17 T CA 1.880 63.869 62.100 -0.184 0.000 1.156 17 T CB -1.307 67.579 68.868 0.029 0.000 0.863 17 T HN 0.226 nan 8.240 nan 0.000 0.430 18 P HA -0.025 nan 4.420 nan 0.000 0.215 18 P C 1.635 178.869 177.300 -0.109 0.000 1.153 18 P CA 0.539 63.593 63.100 -0.077 0.000 0.853 18 P CB -0.174 31.498 31.700 -0.046 0.000 0.788 19 L N -0.528 120.605 121.223 -0.149 0.000 1.989 19 L HA -0.169 4.159 4.340 -0.019 0.000 0.211 19 L C 2.237 178.959 176.870 -0.246 0.000 1.071 19 L CA 1.833 56.563 54.840 -0.183 0.000 0.749 19 L CB -1.232 40.706 42.059 -0.203 0.000 0.890 19 L HN -0.134 nan 8.230 nan 0.000 0.431 20 I N -0.586 119.811 120.570 -0.287 0.000 2.208 20 I HA -0.329 3.830 4.170 -0.019 0.000 0.245 20 I C 2.542 178.563 176.117 -0.160 0.000 1.097 20 I CA 1.800 62.944 61.300 -0.259 0.000 1.363 20 I CB -0.314 37.514 38.000 -0.286 0.000 1.051 20 I HN 0.450 nan 8.210 nan 0.000 0.413 21 E N 0.609 120.736 120.200 -0.122 0.000 2.028 21 E HA -0.291 4.048 4.350 -0.019 0.000 0.191 21 E C 2.254 178.814 176.600 -0.066 0.000 0.988 21 E CA 1.253 57.610 56.400 -0.071 0.000 0.799 21 E CB -0.042 29.629 29.700 -0.049 0.000 0.755 21 E HN 0.384 nan 8.360 nan 0.000 0.447 22 Q N -0.555 119.200 119.800 -0.074 0.000 2.124 22 Q HA -0.180 4.149 4.340 -0.019 0.000 0.202 22 Q C 1.789 177.756 176.000 -0.055 0.000 0.977 22 Q CA 1.357 57.128 55.803 -0.054 0.000 0.850 22 Q CB 0.230 28.939 28.738 -0.047 0.000 0.901 22 Q HN 0.253 nan 8.270 nan 0.000 0.429 23 Q N -0.142 119.597 119.800 -0.101 0.000 2.356 23 Q HA 0.058 4.386 4.340 -0.019 0.000 0.205 23 Q C -0.348 175.605 176.000 -0.077 0.000 0.901 23 Q CA 0.255 55.999 55.803 -0.097 0.000 0.938 23 Q CB 0.711 29.306 28.738 -0.237 0.000 1.081 23 Q HN 0.297 nan 8.270 nan 0.000 0.517 24 K N 0.807 121.160 120.400 -0.079 0.000 3.150 24 K HA -0.170 4.139 4.320 -0.019 0.000 0.267 24 K C -0.560 176.007 176.600 -0.056 0.000 1.028 24 K CA 0.238 56.492 56.287 -0.055 0.000 0.753 24 K CB -2.026 30.456 32.500 -0.031 0.000 1.288 24 K HN 0.248 nan 8.250 nan 0.000 0.473 25 I N 1.060 121.576 120.570 -0.091 0.000 2.396 25 I HA 0.034 4.192 4.170 -0.019 0.000 0.289 25 I C -0.925 175.195 176.117 0.004 0.000 1.056 25 I CA -2.183 59.080 61.300 -0.062 0.000 1.365 25 I CB 0.876 38.780 38.000 -0.161 0.000 1.407 25 I HN 0.013 nan 8.210 nan 0.000 0.509 26 P HA -0.022 nan 4.420 nan 0.000 0.216 26 P C 0.394 177.802 177.300 0.179 0.000 1.153 26 P CA 0.581 63.704 63.100 0.038 0.000 0.848 26 P CB 0.278 31.907 31.700 -0.118 0.000 0.787 27 G N -1.395 107.549 108.800 0.241 0.000 2.706 27 G HA2 0.681 4.629 3.960 -0.019 0.000 0.297 27 G HA3 0.681 4.629 3.960 -0.019 0.000 0.297 27 G C -1.904 173.251 174.900 0.425 0.000 1.403 27 G CA -0.391 44.916 45.100 0.346 0.000 0.954 27 G HN 0.057 nan 8.290 nan 0.000 0.500 28 M N 1.170 121.056 119.600 0.478 0.000 2.413 28 M HA 0.728 5.197 4.480 -0.019 0.000 0.287 28 M C -1.378 175.245 176.300 0.538 0.000 1.186 28 M CA -0.553 54.999 55.300 0.420 0.000 0.927 28 M CB 2.296 35.033 32.600 0.227 0.000 1.715 28 M HN 0.994 nan 8.290 nan 0.000 0.478 29 A N 3.287 126.277 122.820 0.284 0.000 2.371 29 A HA 0.881 5.189 4.320 -0.019 0.000 0.311 29 A C -1.706 176.070 177.584 0.320 0.000 1.068 29 A CA -0.628 51.602 52.037 0.321 0.000 0.744 29 A CB 1.738 20.869 19.000 0.219 0.000 1.239 29 A HN 0.630 nan 8.150 nan 0.000 0.435 30 V N 0.880 121.078 119.914 0.474 0.000 2.709 30 V HA 0.786 4.894 4.120 -0.019 0.000 0.308 30 V C 0.095 176.471 176.094 0.468 0.000 1.062 30 V CA -0.263 62.304 62.300 0.444 0.000 0.901 30 V CB 1.831 33.951 31.823 0.496 0.000 1.003 30 V HN 1.392 nan 8.190 nan 0.000 0.425 31 A N 3.934 126.968 122.820 0.357 0.000 2.343 31 A HA 0.872 5.181 4.320 -0.019 0.000 0.316 31 A C -1.015 176.700 177.584 0.219 0.000 1.104 31 A CA -0.552 51.648 52.037 0.272 0.000 0.768 31 A CB 1.683 20.822 19.000 0.231 0.000 1.213 31 A HN 0.657 nan 8.150 nan 0.000 0.456 32 V N 3.420 123.475 119.914 0.234 0.000 2.398 32 V HA 0.352 4.461 4.120 -0.019 0.000 0.286 32 V C -0.726 175.474 176.094 0.177 0.000 1.026 32 V CA -0.274 62.155 62.300 0.215 0.000 0.868 32 V CB 1.265 33.245 31.823 0.262 0.000 0.982 32 V HN 0.709 nan 8.190 nan 0.000 0.443 33 I N 5.918 126.556 120.570 0.114 0.000 2.312 33 I HA 0.366 4.525 4.170 -0.019 0.000 0.290 33 I C -0.694 175.521 176.117 0.163 0.000 1.008 33 I CA -0.268 61.075 61.300 0.072 0.000 1.226 33 I CB 0.785 38.761 38.000 -0.038 0.000 1.371 33 I HN 0.591 nan 8.210 nan 0.000 0.468 34 Y N 5.460 125.823 120.300 0.104 0.000 2.329 34 Y HA 0.349 4.888 4.550 -0.019 0.000 0.328 34 Y C 0.163 176.113 175.900 0.083 0.000 0.992 34 Y CA -0.856 57.304 58.100 0.100 0.000 1.151 34 Y CB 1.111 39.657 38.460 0.143 0.000 1.150 34 Y HN 0.685 nan 8.280 nan 0.000 0.450 35 Q N 4.676 124.195 119.800 -0.468 0.000 2.453 35 Q HA -0.274 4.055 4.340 -0.019 0.000 0.294 35 Q C 1.116 177.028 176.000 -0.146 0.000 1.295 35 Q CA 1.223 56.821 55.803 -0.342 0.000 0.853 35 Q CB -1.589 26.905 28.738 -0.407 0.000 1.193 35 Q HN 1.398 nan 8.270 nan 0.000 0.461 36 G N -0.778 107.949 108.800 -0.121 0.000 2.234 36 G HA2 -0.334 3.615 3.960 -0.019 0.000 0.260 36 G HA3 -0.334 3.615 3.960 -0.019 0.000 0.260 36 G C 0.063 174.906 174.900 -0.096 0.000 0.987 36 G CA 0.600 45.636 45.100 -0.105 0.000 0.625 36 G HN 0.274 nan 8.290 nan 0.000 0.532 37 K N 1.609 121.966 120.400 -0.072 0.000 2.159 37 K HA 0.509 4.818 4.320 -0.019 0.000 0.266 37 K C -2.723 173.675 176.600 -0.336 0.000 0.975 37 K CA -1.823 54.352 56.287 -0.187 0.000 0.865 37 K CB 2.709 35.105 32.500 -0.173 0.000 1.087 37 K HN 0.100 nan 8.250 nan 0.000 0.446 38 P HA 0.229 nan 4.420 nan 0.000 0.288 38 P C -1.457 175.185 177.300 -1.097 0.000 1.267 38 P CA -0.365 62.361 63.100 -0.623 0.000 0.815 38 P CB 0.507 31.885 31.700 -0.537 0.000 0.989 39 Y N 1.183 121.182 120.300 -0.502 0.000 2.391 39 Y HA 0.462 5.000 4.550 -0.019 0.000 0.341 39 Y C -0.119 175.399 175.900 -0.637 0.000 0.965 39 Y CA -0.575 57.222 58.100 -0.505 0.000 1.067 39 Y CB 1.719 40.079 38.460 -0.168 0.000 1.199 39 Y HN 0.278 nan 8.280 nan 0.000 0.450 40 Y N 2.410 122.520 120.300 -0.317 0.000 2.446 40 Y HA 0.705 5.244 4.550 -0.019 0.000 0.338 40 Y C -0.990 174.429 175.900 -0.800 0.000 1.055 40 Y CA -1.683 56.230 58.100 -0.312 0.000 1.101 40 Y CB 1.348 39.704 38.460 -0.173 0.000 1.221 40 Y HN 0.387 nan 8.280 nan 0.000 0.460 41 F N 0.145 120.154 119.950 0.098 0.000 2.581 41 F HA 0.630 5.146 4.527 -0.019 0.000 0.311 41 F C -0.272 175.310 175.800 -0.362 0.000 1.113 41 F CA -0.943 56.904 58.000 -0.255 0.000 0.935 41 F CB 2.414 41.200 39.000 -0.357 0.000 1.232 41 F HN 0.411 nan 8.300 nan 0.000 0.445 42 T N -1.284 112.986 114.554 -0.474 0.000 2.903 42 T HA 0.688 5.027 4.350 -0.019 0.000 0.299 42 T C -1.638 172.802 174.700 -0.432 0.000 1.093 42 T CA -0.713 61.250 62.100 -0.229 0.000 1.002 42 T CB 1.898 70.768 68.868 0.003 0.000 1.127 42 T HN 0.610 nan 8.240 nan 0.000 0.488 43 W N 0.400 121.788 121.300 0.147 0.000 3.127 43 W HA 0.509 5.157 4.660 -0.020 0.000 0.330 43 W C 0.755 177.310 176.519 0.060 0.000 1.187 43 W CA -0.261 57.145 57.345 0.101 0.000 1.198 43 W CB 1.724 31.251 29.460 0.111 0.000 1.408 43 W HN 1.407 nan 8.180 nan 0.000 0.529 44 G N 1.355 110.266 108.800 0.186 0.000 2.562 44 G HA2 -0.301 3.647 3.960 -0.019 0.000 0.250 44 G HA3 -0.301 3.647 3.960 -0.019 0.000 0.250 44 G C -1.786 173.012 174.900 -0.169 0.000 1.269 44 G CA -0.304 44.843 45.100 0.077 0.000 0.919 44 G HN 0.491 nan 8.290 nan 0.000 0.574 45 Y N 0.456 120.847 120.300 0.150 0.000 2.364 45 Y HA 0.607 5.147 4.550 -0.016 0.000 0.340 45 Y C 1.379 177.384 175.900 0.175 0.000 0.975 45 Y CA 0.207 58.385 58.100 0.130 0.000 1.089 45 Y CB 1.857 40.355 38.460 0.063 0.000 1.192 45 Y HN 0.861 nan 8.280 nan 0.000 0.454 46 A N 1.328 124.309 122.820 0.268 0.000 1.929 46 A HA -0.067 4.242 4.320 -0.019 0.000 0.216 46 A C 0.332 178.135 177.584 0.365 0.000 1.176 46 A CA 1.656 53.830 52.037 0.228 0.000 0.628 46 A CB -0.011 19.056 19.000 0.113 0.000 0.816 46 A HN 0.647 nan 8.150 nan 0.000 0.444 47 D N -1.309 119.331 120.400 0.399 0.000 2.479 47 D HA 0.393 5.022 4.640 -0.019 0.000 0.246 47 D C 0.645 177.122 176.300 0.294 0.000 1.336 47 D CA -0.463 53.797 54.000 0.433 0.000 0.967 47 D CB 0.654 41.697 40.800 0.404 0.000 1.275 47 D HN 0.138 nan 8.370 nan 0.000 0.577 48 I N 2.156 122.837 120.570 0.184 0.000 2.142 48 I HA -0.234 3.925 4.170 -0.019 0.000 0.240 48 I C 2.447 178.494 176.117 -0.117 0.000 1.078 48 I CA 1.286 62.512 61.300 -0.124 0.000 1.343 48 I CB -0.129 37.693 38.000 -0.297 0.000 1.046 48 I HN 0.445 nan 8.210 nan 0.000 0.405 49 A N 0.792 123.589 122.820 -0.039 0.000 1.908 49 A HA -0.211 4.098 4.320 -0.019 0.000 0.218 49 A C 2.157 179.730 177.584 -0.020 0.000 1.181 49 A CA 1.680 53.684 52.037 -0.055 0.000 0.627 49 A CB -0.414 18.541 19.000 -0.076 0.000 0.818 49 A HN 0.379 nan 8.150 nan 0.000 0.445 50 K N -0.848 119.576 120.400 0.041 0.000 2.417 50 K HA 0.129 4.438 4.320 -0.019 0.000 0.196 50 K C -0.397 176.268 176.600 0.108 0.000 1.023 50 K CA 0.169 56.500 56.287 0.073 0.000 1.122 50 K CB 0.167 32.732 32.500 0.108 0.000 0.850 50 K HN 0.458 nan 8.250 nan 0.000 0.521 51 K N 1.246 121.711 120.400 0.108 0.000 3.069 51 K HA -0.170 4.139 4.320 -0.019 0.000 0.267 51 K C -0.703 176.133 176.600 0.394 0.000 1.082 51 K CA 0.575 56.999 56.287 0.229 0.000 0.782 51 K CB -1.041 31.551 32.500 0.154 0.000 1.230 51 K HN 0.173 nan 8.250 nan 0.000 0.488 52 Q N 0.542 120.553 119.800 0.352 0.000 2.296 52 Q HA 0.244 4.573 4.340 -0.019 0.000 0.257 52 Q C -2.129 173.991 176.000 0.199 0.000 0.942 52 Q CA -1.907 54.037 55.803 0.236 0.000 0.939 52 Q CB 1.045 29.897 28.738 0.191 0.000 1.198 52 Q HN 0.126 nan 8.270 nan 0.000 0.429 53 P HA 0.134 nan 4.420 nan 0.000 0.276 53 P C -0.247 177.044 177.300 -0.016 0.000 1.244 53 P CA -0.478 62.525 63.100 -0.163 0.000 0.801 53 P CB 0.943 32.538 31.700 -0.176 0.000 1.006 54 V N 1.919 121.842 119.914 0.014 0.000 2.521 54 V HA 0.205 4.314 4.120 -0.019 0.000 0.286 54 V C 1.288 177.431 176.094 0.083 0.000 1.034 54 V CA 0.636 63.013 62.300 0.128 0.000 1.045 54 V CB 0.081 32.084 31.823 0.300 0.000 0.974 54 V HN 0.850 nan 8.190 nan 0.000 0.480 55 T N 1.548 116.151 114.554 0.082 0.000 2.807 55 T HA 0.352 4.691 4.350 -0.019 0.000 0.277 55 T C 0.562 175.288 174.700 0.043 0.000 1.006 55 T CA -0.695 61.423 62.100 0.030 0.000 1.006 55 T CB 1.571 70.434 68.868 -0.008 0.000 1.274 55 T HN 0.447 nan 8.240 nan 0.000 0.569 56 Q N -0.416 119.352 119.800 -0.052 0.000 2.436 56 Q HA -0.019 4.310 4.340 -0.019 0.000 0.209 56 Q C 1.356 177.283 176.000 -0.122 0.000 0.965 56 Q CA 1.006 56.724 55.803 -0.142 0.000 0.910 56 Q CB -0.083 28.456 28.738 -0.331 0.000 0.980 56 Q HN 0.556 nan 8.270 nan 0.000 0.491 57 Q N -0.783 118.969 119.800 -0.079 0.000 2.282 57 Q HA 0.100 4.429 4.340 -0.019 0.000 0.206 57 Q C -0.195 175.803 176.000 -0.002 0.000 0.878 57 Q CA 0.241 55.988 55.803 -0.094 0.000 0.944 57 Q CB 1.017 29.680 28.738 -0.125 0.000 1.100 57 Q HN 0.039 nan 8.270 nan 0.000 0.509 58 T N 1.273 115.863 114.554 0.060 0.000 2.870 58 T HA 0.248 4.587 4.350 -0.019 0.000 0.300 58 T C -0.026 174.724 174.700 0.083 0.000 0.989 58 T CA -0.074 62.053 62.100 0.044 0.000 1.139 58 T CB 0.287 69.167 68.868 0.019 0.000 0.920 58 T HN 0.137 nan 8.240 nan 0.000 0.537 59 L N 4.041 125.281 121.223 0.029 0.000 2.305 59 L HA 0.495 4.824 4.340 -0.019 0.000 0.281 59 L C -0.456 176.412 176.870 -0.003 0.000 1.085 59 L CA -0.487 54.395 54.840 0.071 0.000 0.813 59 L CB 0.345 42.400 42.059 -0.006 0.000 1.157 59 L HN 0.531 nan 8.230 nan 0.000 0.436 60 F N 0.472 120.502 119.950 0.133 0.000 2.522 60 F HA 0.341 4.857 4.527 -0.017 0.000 0.324 60 F C 0.447 176.088 175.800 -0.266 0.000 1.077 60 F CA -0.872 57.183 58.000 0.091 0.000 0.944 60 F CB 1.414 40.591 39.000 0.296 0.000 1.175 60 F HN 0.402 nan 8.300 nan 0.000 0.468 61 E N 3.001 122.757 120.200 -0.741 0.000 2.265 61 E HA 0.106 4.445 4.350 -0.019 0.000 0.272 61 E C 0.617 177.158 176.600 -0.098 0.000 1.067 61 E CA -0.002 56.100 56.400 -0.497 0.000 0.900 61 E CB 0.662 29.936 29.700 -0.711 0.000 1.017 61 E HN 0.626 nan 8.360 nan 0.000 0.431 62 L N 3.056 124.295 121.223 0.028 0.000 2.291 62 L HA -0.022 4.307 4.340 -0.019 0.000 0.214 62 L C 1.524 178.496 176.870 0.170 0.000 1.120 62 L CA 0.620 55.540 54.840 0.134 0.000 0.799 62 L CB -0.949 41.191 42.059 0.135 0.000 0.925 62 L HN 0.907 nan 8.230 nan 0.000 0.446 63 G N 0.387 109.286 108.800 0.165 0.000 2.634 63 G HA2 -0.396 3.553 3.960 -0.019 0.000 0.309 63 G HA3 -0.396 3.553 3.960 -0.019 0.000 0.309 63 G C 0.826 175.873 174.900 0.244 0.000 1.265 63 G CA 0.440 45.673 45.100 0.222 0.000 0.998 63 G HN 0.243 nan 8.290 nan 0.000 0.551 64 S N 0.041 115.887 115.700 0.243 0.000 2.547 64 S HA 0.079 4.537 4.470 -0.019 0.000 0.235 64 S C 2.340 177.068 174.600 0.214 0.000 0.980 64 S CA 1.136 59.492 58.200 0.261 0.000 0.941 64 S CB -0.003 63.393 63.200 0.327 0.000 0.763 64 S HN 0.723 nan 8.310 nan 0.000 0.532 65 V N 1.861 121.888 119.914 0.188 0.000 2.688 65 V HA -0.176 3.933 4.120 -0.019 0.000 0.256 65 V C 2.184 178.390 176.094 0.188 0.000 1.084 65 V CA 1.581 63.971 62.300 0.150 0.000 1.103 65 V CB -0.938 30.995 31.823 0.184 0.000 0.688 65 V HN 0.471 nan 8.190 nan 0.000 0.480 66 S N -0.189 115.652 115.700 0.235 0.000 2.402 66 S HA -0.255 4.204 4.470 -0.019 0.000 0.233 66 S C 1.896 176.654 174.600 0.262 0.000 1.030 66 S CA 1.424 59.796 58.200 0.288 0.000 1.003 66 S CB -0.306 62.999 63.200 0.174 0.000 0.813 66 S HN 0.660 nan 8.310 nan 0.000 0.477 67 K N 0.922 121.429 120.400 0.179 0.000 2.209 67 K HA -0.107 4.202 4.320 -0.019 0.000 0.204 67 K C 2.488 179.115 176.600 0.045 0.000 1.048 67 K CA 1.574 57.947 56.287 0.144 0.000 0.940 67 K CB -0.531 32.078 32.500 0.181 0.000 0.729 67 K HN 0.642 nan 8.250 nan 0.000 0.451 68 T N -0.925 113.552 114.554 -0.128 0.000 2.821 68 T HA -0.130 4.208 4.350 -0.019 0.000 0.267 68 T C 1.767 176.468 174.700 0.002 0.000 1.046 68 T CA 0.903 62.751 62.100 -0.421 0.000 1.139 68 T CB -0.403 67.822 68.868 -1.072 0.000 0.871 68 T HN 0.028 nan 8.240 nan 0.000 0.454 69 F N 2.128 122.137 119.950 0.098 0.000 2.146 69 F HA 0.033 4.549 4.527 -0.018 0.000 0.298 69 F C 3.049 178.907 175.800 0.097 0.000 1.096 69 F CA 1.424 59.438 58.000 0.022 0.000 1.275 69 F CB -1.196 37.696 39.000 -0.180 0.000 1.008 69 F HN 0.145 nan 8.300 nan 0.000 0.480 70 T N -0.586 114.165 114.554 0.329 0.000 2.746 70 T HA -0.122 4.217 4.350 -0.019 0.000 0.267 70 T C 2.355 177.250 174.700 0.324 0.000 1.039 70 T CA 1.406 63.715 62.100 0.350 0.000 1.142 70 T CB -0.990 68.077 68.868 0.332 0.000 0.866 70 T HN 0.440 nan 8.240 nan 0.000 0.444 71 G N 0.908 109.860 108.800 0.254 0.000 2.418 71 G HA2 -0.152 3.796 3.960 -0.019 0.000 0.217 71 G HA3 -0.152 3.796 3.960 -0.019 0.000 0.217 71 G C 1.692 176.749 174.900 0.261 0.000 1.158 71 G CA 0.775 46.016 45.100 0.235 0.000 0.771 71 G HN 0.433 nan 8.290 nan 0.000 0.545 72 V N 0.641 120.721 119.914 0.277 0.000 2.358 72 V HA -0.107 4.002 4.120 -0.019 0.000 0.246 72 V C 2.670 178.887 176.094 0.206 0.000 1.047 72 V CA 1.521 63.994 62.300 0.288 0.000 1.035 72 V CB -0.413 31.680 31.823 0.449 0.000 0.658 72 V HN 0.338 nan 8.190 nan 0.000 0.452 73 L N 1.369 122.690 121.223 0.163 0.000 2.046 73 L HA -0.051 4.278 4.340 -0.019 0.000 0.208 73 L C 2.344 179.238 176.870 0.040 0.000 1.077 73 L CA 2.438 57.297 54.840 0.032 0.000 0.747 73 L CB -1.269 40.730 42.059 -0.101 0.000 0.896 73 L HN 0.278 nan 8.230 nan 0.000 0.432 74 G N -1.173 107.710 108.800 0.138 0.000 2.421 74 G HA2 -0.226 3.723 3.960 -0.019 0.000 0.216 74 G HA3 -0.226 3.723 3.960 -0.019 0.000 0.216 74 G C 1.547 176.557 174.900 0.185 0.000 1.171 74 G CA 0.598 45.797 45.100 0.165 0.000 0.775 74 G HN 0.595 nan 8.290 nan 0.000 0.543 75 G N 0.696 109.617 108.800 0.201 0.000 2.469 75 G HA2 -0.291 3.658 3.960 -0.019 0.000 0.219 75 G HA3 -0.291 3.658 3.960 -0.019 0.000 0.219 75 G C 1.460 176.420 174.900 0.099 0.000 1.150 75 G CA 1.462 46.655 45.100 0.154 0.000 0.763 75 G HN 0.536 nan 8.290 nan 0.000 0.561 76 D N 0.345 120.792 120.400 0.077 0.000 2.144 76 D HA 0.082 4.711 4.640 -0.019 0.000 0.200 76 D C 2.644 178.951 176.300 0.011 0.000 0.978 76 D CA 1.341 55.364 54.000 0.038 0.000 0.833 76 D CB -0.255 40.559 40.800 0.023 0.000 0.961 76 D HN 0.254 nan 8.370 nan 0.000 0.470 77 A N 0.066 122.882 122.820 -0.007 0.000 1.933 77 A HA -0.094 4.215 4.320 -0.019 0.000 0.218 77 A C 2.273 179.855 177.584 -0.003 0.000 1.175 77 A CA 1.056 53.072 52.037 -0.034 0.000 0.628 77 A CB -0.733 18.210 19.000 -0.094 0.000 0.814 77 A HN 0.382 nan 8.150 nan 0.000 0.444 78 I N -0.182 120.406 120.570 0.031 0.000 2.142 78 I HA -0.274 3.885 4.170 -0.019 0.000 0.240 78 I C 2.965 179.108 176.117 0.043 0.000 1.078 78 I CA 1.177 62.508 61.300 0.052 0.000 1.343 78 I CB -0.377 37.675 38.000 0.085 0.000 1.046 78 I HN 0.328 nan 8.210 nan 0.000 0.405 79 A N 0.697 123.542 122.820 0.041 0.000 1.972 79 A HA -0.193 4.116 4.320 -0.019 0.000 0.219 79 A C 2.325 179.921 177.584 0.020 0.000 1.169 79 A CA 1.453 53.509 52.037 0.032 0.000 0.635 79 A CB -0.611 18.407 19.000 0.031 0.000 0.810 79 A HN 0.346 nan 8.150 nan 0.000 0.446 80 R N -1.437 119.070 120.500 0.012 0.000 2.280 80 R HA 0.093 4.422 4.340 -0.019 0.000 0.207 80 R C 1.378 177.684 176.300 0.010 0.000 1.043 80 R CA 0.563 56.665 56.100 0.004 0.000 1.006 80 R CB -0.267 30.027 30.300 -0.010 0.000 0.885 80 R HN 0.730 nan 8.270 nan 0.000 0.467 81 G N 0.865 109.677 108.800 0.020 0.000 2.143 81 G HA2 -0.313 3.636 3.960 -0.019 0.000 0.248 81 G HA3 -0.313 3.636 3.960 -0.019 0.000 0.248 81 G C 0.518 175.440 174.900 0.036 0.000 0.991 81 G CA 0.570 45.688 45.100 0.029 0.000 0.689 81 G HN 0.454 nan 8.290 nan 0.000 0.522 82 E N -0.654 119.561 120.200 0.025 0.000 2.170 82 E HA 0.262 4.601 4.350 -0.019 0.000 0.191 82 E C 1.515 178.154 176.600 0.065 0.000 0.981 82 E CA 1.102 57.520 56.400 0.029 0.000 0.830 82 E CB 0.213 29.906 29.700 -0.013 0.000 0.775 82 E HN 0.903 nan 8.360 nan 0.000 0.470 83 I N -2.691 117.901 120.570 0.038 0.000 3.174 83 I HA 0.495 4.654 4.170 -0.019 0.000 0.313 83 I C -1.290 174.886 176.117 0.099 0.000 1.155 83 I CA -1.214 60.120 61.300 0.057 0.000 0.977 83 I CB 2.294 40.177 38.000 -0.194 0.000 1.248 83 I HN -0.363 nan 8.210 nan 0.000 0.453 84 K N 2.517 123.011 120.400 0.156 0.000 2.422 84 K HA 0.492 4.801 4.320 -0.019 0.000 0.251 84 K C 0.051 176.735 176.600 0.139 0.000 0.933 84 K CA -0.783 55.582 56.287 0.130 0.000 0.798 84 K CB 2.883 35.457 32.500 0.123 0.000 1.238 84 K HN 0.629 nan 8.250 nan 0.000 0.428 85 L N 0.991 122.278 121.223 0.107 0.000 2.275 85 L HA -0.170 4.158 4.340 -0.019 0.000 0.215 85 L C 2.004 178.910 176.870 0.061 0.000 1.119 85 L CA 1.375 56.261 54.840 0.076 0.000 0.790 85 L CB -0.251 41.809 42.059 0.001 0.000 0.919 85 L HN 0.704 nan 8.230 nan 0.000 0.443 86 S N -2.585 113.159 115.700 0.074 0.000 2.561 86 S HA -0.009 4.449 4.470 -0.019 0.000 0.225 86 S C 0.563 175.228 174.600 0.107 0.000 0.977 86 S CA -0.264 57.976 58.200 0.068 0.000 0.926 86 S CB -0.405 62.832 63.200 0.061 0.000 0.769 86 S HN 0.223 nan 8.310 nan 0.000 0.533 87 D N 4.161 124.657 120.400 0.160 0.000 2.424 87 D HA 0.285 4.914 4.640 -0.019 0.000 0.244 87 D C -2.548 173.883 176.300 0.218 0.000 1.134 87 D CA -1.500 52.621 54.000 0.203 0.000 0.881 87 D CB 0.601 41.622 40.800 0.369 0.000 1.191 87 D HN 0.179 nan 8.370 nan 0.000 0.445 88 P HA 0.029 nan 4.420 nan 0.000 0.269 88 P C 0.803 178.251 177.300 0.247 0.000 1.209 88 P CA -0.111 63.109 63.100 0.199 0.000 0.776 88 P CB 0.537 32.322 31.700 0.141 0.000 0.876 89 T N 0.660 115.395 114.554 0.301 0.000 2.759 89 T HA -0.163 4.175 4.350 -0.019 0.000 0.269 89 T C 1.681 176.512 174.700 0.219 0.000 1.042 89 T CA 2.402 64.684 62.100 0.303 0.000 1.140 89 T CB -1.013 68.048 68.868 0.322 0.000 0.864 89 T HN 0.640 nan 8.240 nan 0.000 0.455 90 T N 0.560 115.199 114.554 0.142 0.000 2.929 90 T HA -0.063 4.275 4.350 -0.019 0.000 0.271 90 T C 1.793 176.501 174.700 0.013 0.000 1.085 90 T CA 1.257 63.391 62.100 0.057 0.000 1.125 90 T CB -0.291 68.602 68.868 0.042 0.000 0.874 90 T HN 0.416 nan 8.240 nan 0.000 0.494 91 K N 0.419 120.784 120.400 -0.059 0.000 2.113 91 K HA -0.159 4.150 4.320 -0.019 0.000 0.208 91 K C 1.296 177.630 176.600 -0.443 0.000 1.047 91 K CA 1.575 57.678 56.287 -0.307 0.000 0.928 91 K CB -0.281 31.907 32.500 -0.519 0.000 0.716 91 K HN 0.598 nan 8.250 nan 0.000 0.446 92 Y N -2.784 117.553 120.300 0.061 0.000 2.449 92 Y HA 0.134 4.673 4.550 -0.019 0.000 0.254 92 Y C 0.110 176.068 175.900 0.097 0.000 1.140 92 Y CA -0.631 57.490 58.100 0.035 0.000 1.272 92 Y CB 0.601 39.049 38.460 -0.021 0.000 1.114 92 Y HN 0.117 nan 8.280 nan 0.000 0.525 93 W N 2.507 123.804 121.300 -0.006 0.000 2.162 93 W HA 0.402 5.051 4.660 -0.019 0.000 0.292 93 W C -2.564 173.898 176.519 -0.094 0.000 0.998 93 W CA -3.613 53.689 57.345 -0.071 0.000 1.570 93 W CB 0.986 30.361 29.460 -0.142 0.000 1.644 93 W HN -0.130 nan 8.180 nan 0.000 0.360 94 P HA -0.178 nan 4.420 nan 0.000 0.221 94 P C 1.027 178.275 177.300 -0.086 0.000 1.145 94 P CA 1.717 64.819 63.100 0.003 0.000 0.795 94 P CB 0.505 32.217 31.700 0.020 0.000 0.775 95 E N -0.992 119.126 120.200 -0.137 0.000 2.418 95 E HA -0.052 4.286 4.350 -0.019 0.000 0.197 95 E C 0.546 176.876 176.600 -0.450 0.000 1.026 95 E CA 0.259 56.512 56.400 -0.245 0.000 0.862 95 E CB -0.698 28.894 29.700 -0.181 0.000 0.799 95 E HN 0.114 nan 8.360 nan 0.000 0.518 96 L N 1.698 122.547 121.223 -0.625 0.000 2.395 96 L HA 0.095 4.423 4.340 -0.019 0.000 0.268 96 L C 0.799 177.477 176.870 -0.320 0.000 1.223 96 L CA 0.449 54.876 54.840 -0.687 0.000 1.093 96 L CB -0.337 41.134 42.059 -0.980 0.000 1.349 96 L HN 0.051 nan 8.230 nan 0.000 0.427 97 T N -0.762 113.678 114.554 -0.189 0.000 3.060 97 T HA 0.342 4.681 4.350 -0.019 0.000 0.249 97 T C 0.896 175.613 174.700 0.028 0.000 1.079 97 T CA 0.222 62.286 62.100 -0.059 0.000 1.013 97 T CB 0.033 68.868 68.868 -0.055 0.000 0.975 97 T HN 0.498 nan 8.240 nan 0.000 0.518 98 A N 2.638 125.503 122.820 0.075 0.000 2.511 98 A HA 0.318 4.627 4.320 -0.019 0.000 0.242 98 A C 1.544 179.256 177.584 0.214 0.000 1.069 98 A CA -0.189 51.942 52.037 0.155 0.000 0.763 98 A CB 0.220 19.350 19.000 0.216 0.000 1.001 98 A HN 0.667 nan 8.150 nan 0.000 0.498 99 K N 2.044 122.507 120.400 0.105 0.000 2.362 99 K HA -0.195 4.114 4.320 -0.019 0.000 0.200 99 K C 1.447 178.078 176.600 0.051 0.000 1.046 99 K CA 1.322 57.654 56.287 0.076 0.000 0.952 99 K CB 0.005 32.520 32.500 0.025 0.000 0.753 99 K HN 0.801 nan 8.250 nan 0.000 0.466 100 Q N 0.533 120.329 119.800 -0.007 0.000 2.364 100 Q HA -0.175 4.154 4.340 -0.019 0.000 0.209 100 Q C 0.857 176.737 176.000 -0.201 0.000 0.977 100 Q CA 1.252 56.947 55.803 -0.181 0.000 0.885 100 Q CB -0.503 28.000 28.738 -0.391 0.000 0.941 100 Q HN 0.608 nan 8.270 nan 0.000 0.464 101 W N 2.088 123.434 121.300 0.077 0.000 2.905 101 W HA 0.146 4.794 4.660 -0.019 0.000 0.251 101 W C 0.134 176.716 176.519 0.105 0.000 1.305 101 W CA -0.355 57.064 57.345 0.124 0.000 1.465 101 W CB -0.069 29.451 29.460 0.099 0.000 1.122 101 W HN 0.102 nan 8.180 nan 0.000 0.659 102 N N 0.449 119.282 118.700 0.222 0.000 2.447 102 N HA 0.257 4.985 4.740 -0.019 0.000 0.263 102 N C 1.121 176.719 175.510 0.147 0.000 1.226 102 N CA 0.949 54.098 53.050 0.164 0.000 0.906 102 N CB 0.420 38.969 38.487 0.103 0.000 1.060 102 N HN 0.162 nan 8.380 nan 0.000 0.468 103 G N 2.032 110.938 108.800 0.177 0.000 2.176 103 G HA2 -0.283 3.666 3.960 -0.019 0.000 0.253 103 G HA3 -0.283 3.666 3.960 -0.019 0.000 0.253 103 G C 0.123 175.192 174.900 0.282 0.000 0.979 103 G CA -0.385 44.831 45.100 0.194 0.000 0.641 103 G HN 0.541 nan 8.290 nan 0.000 0.530 104 I N 2.929 123.685 120.570 0.309 0.000 2.301 104 I HA 0.384 4.543 4.170 -0.019 0.000 0.292 104 I C 1.162 177.569 176.117 0.483 0.000 1.046 104 I CA 0.151 61.709 61.300 0.429 0.000 1.282 104 I CB 1.011 39.209 38.000 0.331 0.000 1.409 104 I HN 0.299 nan 8.210 nan 0.000 0.484 105 T N 2.909 117.771 114.554 0.514 0.000 2.923 105 T HA 0.455 4.794 4.350 -0.019 0.000 0.281 105 T C 1.194 176.030 174.700 0.226 0.000 0.995 105 T CA -0.878 61.375 62.100 0.254 0.000 0.985 105 T CB 1.522 70.414 68.868 0.040 0.000 1.114 105 T HN 0.407 nan 8.240 nan 0.000 0.548 106 L N 0.272 121.619 121.223 0.206 0.000 2.131 106 L HA -0.017 4.312 4.340 -0.019 0.000 0.210 106 L C 2.508 179.420 176.870 0.071 0.000 1.092 106 L CA 0.785 55.770 54.840 0.241 0.000 0.759 106 L CB -0.745 41.486 42.059 0.286 0.000 0.903 106 L HN 0.591 nan 8.230 nan 0.000 0.435 107 L N -0.219 120.971 121.223 -0.056 0.000 2.012 107 L HA -0.263 4.066 4.340 -0.019 0.000 0.210 107 L C 2.399 179.222 176.870 -0.078 0.000 1.073 107 L CA 2.007 56.737 54.840 -0.184 0.000 0.748 107 L CB -0.669 41.277 42.059 -0.188 0.000 0.891 107 L HN 0.240 nan 8.230 nan 0.000 0.431 108 H N -1.157 117.985 119.070 0.120 0.000 2.352 108 H HA -0.150 4.395 4.556 -0.019 0.000 0.299 108 H C 2.256 177.590 175.328 0.010 0.000 1.097 108 H CA 1.682 57.791 56.048 0.102 0.000 1.311 108 H CB -0.163 29.683 29.762 0.140 0.000 1.377 108 H HN 0.313 nan 8.280 nan 0.000 0.504 109 L N 0.139 121.457 121.223 0.160 0.000 2.017 109 L HA -0.186 4.142 4.340 -0.019 0.000 0.208 109 L C 2.833 179.637 176.870 -0.110 0.000 1.073 109 L CA 0.923 55.823 54.840 0.100 0.000 0.745 109 L CB -0.550 41.639 42.059 0.216 0.000 0.894 109 L HN 0.358 nan 8.230 nan 0.000 0.432 110 A N -0.314 122.274 122.820 -0.386 0.000 2.019 110 A HA -0.165 4.144 4.320 -0.019 0.000 0.219 110 A C 2.067 179.224 177.584 -0.711 0.000 1.164 110 A CA 2.060 53.601 52.037 -0.826 0.000 0.644 110 A CB -0.664 17.394 19.000 -1.570 0.000 0.805 110 A HN 0.540 nan 8.150 nan 0.000 0.449 111 T N -6.609 107.641 114.554 -0.507 0.000 3.129 111 T HA 0.329 4.668 4.350 -0.019 0.000 0.267 111 T C 0.205 174.672 174.700 -0.389 0.000 1.018 111 T CA 0.205 62.026 62.100 -0.464 0.000 0.903 111 T CB -0.480 68.418 68.868 0.049 0.000 1.067 111 T HN 0.673 nan 8.240 nan 0.000 0.549 112 Y N 0.887 121.171 120.300 -0.027 0.000 4.272 112 Y HA -0.252 4.286 4.550 -0.019 0.000 0.232 112 Y C 1.244 177.109 175.900 -0.059 0.000 1.149 112 Y CA 0.515 58.600 58.100 -0.024 0.000 1.961 112 Y CB -3.141 35.323 38.460 0.007 0.000 1.611 112 Y HN 0.614 nan 8.280 nan 0.000 0.682 113 T N -4.402 110.145 114.554 -0.012 0.000 3.174 113 T HA 0.680 5.018 4.350 -0.019 0.000 0.269 113 T C 1.495 176.162 174.700 -0.056 0.000 1.017 113 T CA 0.200 62.210 62.100 -0.149 0.000 0.899 113 T CB 0.513 69.017 68.868 -0.605 0.000 1.077 113 T HN 0.492 nan 8.240 nan 0.000 0.552 114 A N 1.378 124.231 122.820 0.055 0.000 2.067 114 A HA 0.538 4.847 4.320 -0.019 0.000 0.219 114 A C 1.897 179.552 177.584 0.118 0.000 1.158 114 A CA 0.715 52.773 52.037 0.036 0.000 0.661 114 A CB -0.862 18.148 19.000 0.018 0.000 0.801 114 A HN 1.511 nan 8.150 nan 0.000 0.452 115 G N -3.186 105.760 108.800 0.244 0.000 2.188 115 G HA2 0.411 4.360 3.960 -0.019 0.000 0.112 115 G HA3 0.411 4.360 3.960 -0.019 0.000 0.112 115 G C 0.964 176.079 174.900 0.359 0.000 1.048 115 G CA 0.330 45.651 45.100 0.370 0.000 0.720 115 G HN 1.997 nan 8.290 nan 0.000 0.487 116 G N -0.840 108.211 108.800 0.418 0.000 2.173 116 G HA2 -0.080 3.869 3.960 -0.019 0.000 0.174 116 G HA3 -0.080 3.869 3.960 -0.019 0.000 0.174 116 G C 0.408 175.509 174.900 0.336 0.000 1.025 116 G CA -0.031 45.189 45.100 0.200 0.000 0.706 116 G HN 1.248 nan 8.290 nan 0.000 0.499 117 L N 1.747 123.044 121.223 0.123 0.000 2.525 117 L HA 0.249 4.577 4.340 -0.019 0.000 0.278 117 L C -0.845 176.037 176.870 0.019 0.000 1.218 117 L CA -1.241 53.442 54.840 -0.262 0.000 0.878 117 L CB 0.389 42.215 42.059 -0.389 0.000 1.127 117 L HN 0.105 nan 8.230 nan 0.000 0.492 118 P HA -0.037 nan 4.420 nan 0.000 0.272 118 P C 0.529 177.883 177.300 0.090 0.000 1.223 118 P CA -0.532 62.643 63.100 0.125 0.000 0.784 118 P CB 0.997 32.809 31.700 0.187 0.000 0.923 119 L N 1.479 122.747 121.223 0.075 0.000 2.013 119 L HA -0.165 4.164 4.340 -0.019 0.000 0.212 119 L C 0.796 177.684 176.870 0.030 0.000 1.073 119 L CA 2.157 57.023 54.840 0.044 0.000 0.753 119 L CB -0.968 41.133 42.059 0.070 0.000 0.890 119 L HN 0.454 nan 8.230 nan 0.000 0.432 120 Q N -1.234 118.588 119.800 0.036 0.000 2.342 120 Q HA 0.506 4.834 4.340 -0.019 0.000 0.267 120 Q C -0.887 175.090 176.000 -0.037 0.000 1.038 120 Q CA -0.765 55.040 55.803 0.004 0.000 0.832 120 Q CB 2.494 31.223 28.738 -0.015 0.000 1.323 120 Q HN -0.048 nan 8.270 nan 0.000 0.448 121 V N 3.620 123.474 119.914 -0.100 0.000 2.555 121 V HA 0.190 4.298 4.120 -0.019 0.000 0.286 121 V C -2.007 173.902 176.094 -0.308 0.000 1.044 121 V CA -1.381 60.700 62.300 -0.365 0.000 1.026 121 V CB 0.286 31.909 31.823 -0.332 0.000 0.981 121 V HN 0.681 nan 8.190 nan 0.000 0.480 122 P HA 0.089 nan 4.420 nan 0.000 0.267 122 P C 0.354 177.561 177.300 -0.156 0.000 1.200 122 P CA -0.137 62.839 63.100 -0.207 0.000 0.772 122 P CB 0.501 32.099 31.700 -0.172 0.000 0.855 123 D N 1.538 121.892 120.400 -0.078 0.000 2.182 123 D HA -0.156 4.473 4.640 -0.019 0.000 0.201 123 D C 1.142 177.416 176.300 -0.044 0.000 0.986 123 D CA 1.416 55.389 54.000 -0.045 0.000 0.847 123 D CB -0.166 40.623 40.800 -0.018 0.000 0.942 123 D HN 0.523 nan 8.370 nan 0.000 0.467 124 E N -0.120 120.052 120.200 -0.047 0.000 2.478 124 E HA 0.005 4.343 4.350 -0.019 0.000 0.198 124 E C 0.173 176.751 176.600 -0.036 0.000 1.046 124 E CA 0.060 56.443 56.400 -0.028 0.000 0.870 124 E CB 0.313 30.006 29.700 -0.011 0.000 0.818 124 E HN 0.035 nan 8.360 nan 0.000 0.527 125 V N 1.529 121.394 119.914 -0.083 0.000 2.385 125 V HA 0.115 4.224 4.120 -0.019 0.000 0.269 125 V C 0.704 176.767 176.094 -0.051 0.000 1.043 125 V CA 0.196 62.446 62.300 -0.084 0.000 0.906 125 V CB 1.238 32.932 31.823 -0.215 0.000 0.995 125 V HN 0.117 nan 8.190 nan 0.000 0.467 126 K N 2.095 122.487 120.400 -0.014 0.000 2.509 126 K HA 0.181 4.489 4.320 -0.019 0.000 0.205 126 K C 0.994 177.600 176.600 0.009 0.000 1.336 126 K CA 0.294 56.578 56.287 -0.005 0.000 0.912 126 K CB 0.382 32.882 32.500 0.001 0.000 1.568 126 K HN 0.685 nan 8.250 nan 0.000 0.475 127 S N 0.673 116.388 115.700 0.025 0.000 2.624 127 S HA 0.049 4.508 4.470 -0.019 0.000 0.263 127 S C 1.317 175.954 174.600 0.062 0.000 1.287 127 S CA -0.091 58.130 58.200 0.036 0.000 0.990 127 S CB 1.431 64.655 63.200 0.040 0.000 0.950 127 S HN 0.263 nan 8.310 nan 0.000 0.561 128 S N 0.912 116.650 115.700 0.063 0.000 2.382 128 S HA -0.183 4.276 4.470 -0.019 0.000 0.228 128 S C 2.016 176.721 174.600 0.175 0.000 1.027 128 S CA 1.282 59.544 58.200 0.104 0.000 0.991 128 S CB -1.390 61.853 63.200 0.071 0.000 0.823 128 S HN 1.072 nan 8.310 nan 0.000 0.469 129 S N 2.116 117.892 115.700 0.127 0.000 2.387 129 S HA -0.119 4.340 4.470 -0.019 0.000 0.226 129 S C 1.463 176.143 174.600 0.133 0.000 1.026 129 S CA 1.033 59.309 58.200 0.127 0.000 0.972 129 S CB -0.724 62.526 63.200 0.083 0.000 0.814 129 S HN 0.396 nan 8.310 nan 0.000 0.477 130 D N 1.672 122.140 120.400 0.114 0.000 2.123 130 D HA -0.020 4.609 4.640 -0.019 0.000 0.196 130 D C 1.946 178.348 176.300 0.170 0.000 0.992 130 D CA 0.864 54.930 54.000 0.109 0.000 0.833 130 D CB -0.407 40.431 40.800 0.063 0.000 0.954 130 D HN 0.324 nan 8.370 nan 0.000 0.455 131 L N 0.129 121.485 121.223 0.222 0.000 2.056 131 L HA -0.125 4.203 4.340 -0.019 0.000 0.207 131 L C 2.305 179.502 176.870 0.546 0.000 1.078 131 L CA 0.582 55.641 54.840 0.365 0.000 0.749 131 L CB -0.189 42.107 42.059 0.394 0.000 0.901 131 L HN 0.104 nan 8.230 nan 0.000 0.433 132 L N 0.251 121.751 121.223 0.462 0.000 2.017 132 L HA -0.239 4.090 4.340 -0.019 0.000 0.208 132 L C 2.681 179.601 176.870 0.083 0.000 1.073 132 L CA 1.781 56.735 54.840 0.190 0.000 0.745 132 L CB -0.654 41.471 42.059 0.111 0.000 0.894 132 L HN 0.130 nan 8.230 nan 0.000 0.432 133 R N -1.504 119.075 120.500 0.131 0.000 2.081 133 R HA -0.240 4.089 4.340 -0.019 0.000 0.235 133 R C 2.349 178.734 176.300 0.142 0.000 1.131 133 R CA 1.876 58.038 56.100 0.104 0.000 0.960 133 R CB -0.587 29.775 30.300 0.102 0.000 0.856 133 R HN 0.465 nan 8.270 nan 0.000 0.436 134 F N 0.192 120.157 119.950 0.024 0.000 2.095 134 F HA -0.230 4.287 4.527 -0.017 0.000 0.298 134 F C 1.373 177.177 175.800 0.006 0.000 1.104 134 F CA 1.525 59.499 58.000 -0.043 0.000 1.232 134 F CB -0.511 38.382 39.000 -0.177 0.000 0.987 134 F HN 0.006 nan 8.300 nan 0.000 0.475 135 Y N 0.610 120.882 120.300 -0.047 0.000 2.263 135 Y HA -0.149 4.389 4.550 -0.019 0.000 0.292 135 Y C 2.622 178.666 175.900 0.240 0.000 1.130 135 Y CA 1.390 59.497 58.100 0.011 0.000 1.179 135 Y CB -0.931 37.522 38.460 -0.013 0.000 0.998 135 Y HN 0.139 nan 8.280 nan 0.000 0.532 136 Q N 0.118 120.020 119.800 0.170 0.000 2.124 136 Q HA -0.185 4.144 4.340 -0.019 0.000 0.202 136 Q C 1.427 177.527 176.000 0.166 0.000 0.977 136 Q CA 1.550 57.442 55.803 0.148 0.000 0.850 136 Q CB -0.535 28.205 28.738 0.003 0.000 0.901 136 Q HN 0.669 nan 8.270 nan 0.000 0.429 137 N N -0.828 117.934 118.700 0.103 0.000 2.424 137 N HA -0.059 4.670 4.740 -0.019 0.000 0.178 137 N C 0.027 175.556 175.510 0.031 0.000 1.060 137 N CA -0.371 52.710 53.050 0.050 0.000 0.901 137 N CB 0.112 38.624 38.487 0.042 0.000 0.979 137 N HN 0.171 nan 8.380 nan 0.000 0.451 138 W N 3.030 124.239 121.300 -0.151 0.000 2.264 138 W HA 0.032 4.681 4.660 -0.019 0.000 0.331 138 W C -0.621 175.796 176.519 -0.170 0.000 1.364 138 W CA -0.043 57.172 57.345 -0.216 0.000 1.253 138 W CB 0.516 29.795 29.460 -0.302 0.000 1.215 138 W HN -0.046 nan 8.180 nan 0.000 0.561 139 Q N 8.547 127.779 119.800 -0.946 0.000 2.368 139 Q HA 0.299 4.628 4.340 -0.019 0.000 0.263 139 Q C -2.075 173.081 176.000 -1.407 0.000 1.009 139 Q CA -2.208 52.988 55.803 -1.012 0.000 0.818 139 Q CB 1.043 29.470 28.738 -0.519 0.000 1.239 139 Q HN 0.366 nan 8.270 nan 0.000 0.464 140 P HA 0.058 nan 4.420 nan 0.000 0.268 140 P C -0.027 176.845 177.300 -0.714 0.000 1.205 140 P CA 0.079 62.483 63.100 -1.160 0.000 0.771 140 P CB 0.907 32.072 31.700 -0.891 0.000 0.858 141 A N 3.058 125.412 122.820 -0.777 0.000 2.021 141 A HA 0.072 4.381 4.320 -0.019 0.000 0.216 141 A C 0.311 177.401 177.584 -0.824 0.000 1.163 141 A CA 0.737 52.190 52.037 -0.973 0.000 0.676 141 A CB -0.246 17.785 19.000 -1.614 0.000 0.818 141 A HN 0.571 nan 8.150 nan 0.000 0.453 142 W N -2.394 118.847 121.300 -0.100 0.000 3.031 142 W HA 0.671 5.320 4.660 -0.019 0.000 0.337 142 W C 0.095 176.552 176.519 -0.103 0.000 1.187 142 W CA -1.469 55.826 57.345 -0.083 0.000 1.166 142 W CB 0.842 30.269 29.460 -0.054 0.000 1.437 142 W HN 0.158 nan 8.180 nan 0.000 0.551 143 A N 3.109 126.017 122.820 0.148 0.000 2.507 143 A HA 0.421 4.730 4.320 -0.019 0.000 0.235 143 A C -2.076 175.518 177.584 0.015 0.000 1.070 143 A CA -0.626 51.436 52.037 0.043 0.000 0.768 143 A CB -0.910 18.114 19.000 0.041 0.000 1.011 143 A HN 0.186 nan 8.150 nan 0.000 0.502 144 P HA 0.235 nan 4.420 nan 0.000 0.267 144 P C 0.817 177.968 177.300 -0.248 0.000 1.200 144 P CA 1.556 64.479 63.100 -0.296 0.000 0.772 144 P CB 0.374 31.821 31.700 -0.421 0.000 0.855 145 G N 1.707 110.298 108.800 -0.349 0.000 2.225 145 G HA2 -0.282 3.666 3.960 -0.019 0.000 0.267 145 G HA3 -0.282 3.666 3.960 -0.019 0.000 0.267 145 G C 0.674 175.555 174.900 -0.031 0.000 1.024 145 G CA 0.837 45.916 45.100 -0.034 0.000 0.784 145 G HN 0.726 nan 8.290 nan 0.000 0.507 146 T N -4.745 109.740 114.554 -0.114 0.000 3.019 146 T HA 0.426 4.765 4.350 -0.019 0.000 0.247 146 T C 0.731 175.295 174.700 -0.227 0.000 0.992 146 T CA 0.885 62.929 62.100 -0.092 0.000 1.036 146 T CB 0.567 69.411 68.868 -0.039 0.000 1.063 146 T HN 0.447 nan 8.240 nan 0.000 0.476 147 Q N 0.483 120.100 119.800 -0.305 0.000 2.397 147 Q HA 0.510 4.838 4.340 -0.019 0.000 0.275 147 Q C -1.389 174.433 176.000 -0.297 0.000 1.090 147 Q CA -0.814 54.722 55.803 -0.446 0.000 0.809 147 Q CB 3.233 31.354 28.738 -1.029 0.000 1.362 147 Q HN 0.226 nan 8.270 nan 0.000 0.431 148 R N 2.064 122.417 120.500 -0.245 0.000 2.265 148 R HA 0.487 4.816 4.340 -0.019 0.000 0.319 148 R C -1.489 174.818 176.300 0.011 0.000 1.006 148 R CA -0.499 55.552 56.100 -0.082 0.000 0.880 148 R CB 0.570 30.848 30.300 -0.037 0.000 1.077 148 R HN 0.441 nan 8.270 nan 0.000 0.454 149 L N 5.947 127.255 121.223 0.142 0.000 2.457 149 L HA 0.252 4.581 4.340 -0.019 0.000 0.266 149 L C -1.387 175.538 176.870 0.091 0.000 0.979 149 L CA -0.680 54.266 54.840 0.176 0.000 0.857 149 L CB 1.019 43.286 42.059 0.345 0.000 1.213 149 L HN 0.615 nan 8.230 nan 0.000 0.418 150 Y N 4.635 124.822 120.300 -0.189 0.000 2.881 150 Y HA 0.322 4.861 4.550 -0.020 0.000 0.335 150 Y C 0.130 175.856 175.900 -0.289 0.000 1.263 150 Y CA 1.043 58.816 58.100 -0.545 0.000 1.572 150 Y CB 0.458 38.666 38.460 -0.420 0.000 1.237 150 Y HN 0.808 nan 8.280 nan 0.000 0.568 151 A N 5.692 128.043 122.820 -0.781 0.000 2.480 151 A HA 0.282 4.590 4.320 -0.019 0.000 0.289 151 A C -0.031 177.435 177.584 -0.197 0.000 1.044 151 A CA -0.906 50.967 52.037 -0.274 0.000 0.761 151 A CB 0.711 19.710 19.000 -0.001 0.000 1.289 151 A HN 0.800 nan 8.150 nan 0.000 0.401 152 N N 1.299 119.924 118.700 -0.125 0.000 2.104 152 N HA -0.167 4.562 4.740 -0.019 0.000 0.190 152 N C 2.093 177.665 175.510 0.103 0.000 1.024 152 N CA 2.067 55.132 53.050 0.025 0.000 0.853 152 N CB -0.180 38.375 38.487 0.114 0.000 1.008 152 N HN 0.856 nan 8.380 nan 0.000 0.424 153 S N -0.942 114.837 115.700 0.131 0.000 2.469 153 S HA -0.007 4.452 4.470 -0.019 0.000 0.238 153 S C 2.029 176.806 174.600 0.295 0.000 0.998 153 S CA 1.153 59.509 58.200 0.260 0.000 0.957 153 S CB -0.140 63.244 63.200 0.306 0.000 0.764 153 S HN 0.230 nan 8.310 nan 0.000 0.514 154 S N 1.088 116.903 115.700 0.191 0.000 2.339 154 S HA 0.249 4.708 4.470 -0.019 0.000 0.213 154 S C 1.649 176.339 174.600 0.149 0.000 1.033 154 S CA 0.487 58.790 58.200 0.171 0.000 0.950 154 S CB -0.559 62.758 63.200 0.196 0.000 0.893 154 S HN 0.573 nan 8.310 nan 0.000 0.492 155 I N 1.247 121.903 120.570 0.143 0.000 2.493 155 I HA 0.002 4.161 4.170 -0.019 0.000 0.254 155 I C 2.111 178.308 176.117 0.132 0.000 1.160 155 I CA 1.113 62.481 61.300 0.114 0.000 1.445 155 I CB -0.640 37.399 38.000 0.065 0.000 1.086 155 I HN 0.484 nan 8.210 nan 0.000 0.433 156 G N 1.142 109.990 108.800 0.080 0.000 2.446 156 G HA2 -0.307 3.641 3.960 -0.019 0.000 0.217 156 G HA3 -0.307 3.641 3.960 -0.019 0.000 0.217 156 G C 1.533 176.393 174.900 -0.067 0.000 1.168 156 G CA 0.921 46.005 45.100 -0.026 0.000 0.771 156 G HN 0.389 nan 8.290 nan 0.000 0.551 157 L N -0.225 121.009 121.223 0.019 0.000 2.056 157 L HA 0.144 4.472 4.340 -0.019 0.000 0.207 157 L C 2.440 179.251 176.870 -0.099 0.000 1.078 157 L CA 1.520 56.306 54.840 -0.091 0.000 0.749 157 L CB -0.774 41.175 42.059 -0.183 0.000 0.901 157 L HN 0.234 nan 8.230 nan 0.000 0.433 158 F N 0.458 120.342 119.950 -0.110 0.000 2.091 158 F HA -0.160 4.356 4.527 -0.019 0.000 0.299 158 F C 2.149 177.878 175.800 -0.118 0.000 1.103 158 F CA 2.001 59.938 58.000 -0.105 0.000 1.228 158 F CB -1.015 37.935 39.000 -0.082 0.000 0.984 158 F HN 0.125 nan 8.300 nan 0.000 0.477 159 G N -0.475 108.178 108.800 -0.245 0.000 2.418 159 G HA2 -0.189 3.760 3.960 -0.019 0.000 0.217 159 G HA3 -0.189 3.760 3.960 -0.019 0.000 0.217 159 G C 1.816 176.544 174.900 -0.286 0.000 1.158 159 G CA 0.876 45.815 45.100 -0.268 0.000 0.771 159 G HN 0.667 nan 8.290 nan 0.000 0.545 160 A N 0.530 123.131 122.820 -0.365 0.000 1.902 160 A HA 0.103 4.412 4.320 -0.019 0.000 0.217 160 A C 2.431 179.824 177.584 -0.318 0.000 1.181 160 A CA 1.283 53.126 52.037 -0.324 0.000 0.623 160 A CB -0.370 18.411 19.000 -0.366 0.000 0.818 160 A HN 0.355 nan 8.150 nan 0.000 0.443 161 L N -1.026 119.971 121.223 -0.377 0.000 2.109 161 L HA -0.095 4.233 4.340 -0.019 0.000 0.207 161 L C 3.025 179.609 176.870 -0.477 0.000 1.086 161 L CA 0.839 55.452 54.840 -0.378 0.000 0.760 161 L CB -0.575 41.298 42.059 -0.310 0.000 0.910 161 L HN 0.419 nan 8.230 nan 0.000 0.437 162 A N 0.301 122.764 122.820 -0.595 0.000 2.019 162 A HA -0.141 4.167 4.320 -0.019 0.000 0.219 162 A C 2.124 179.489 177.584 -0.365 0.000 1.164 162 A CA 1.806 53.473 52.037 -0.617 0.000 0.644 162 A CB -0.703 17.777 19.000 -0.866 0.000 0.805 162 A HN 0.356 nan 8.150 nan 0.000 0.449 163 V N -3.470 116.293 119.914 -0.252 0.000 3.649 163 V HA 0.114 4.223 4.120 -0.019 0.000 0.275 163 V C 1.628 177.639 176.094 -0.139 0.000 1.281 163 V CA 1.172 63.373 62.300 -0.165 0.000 1.143 163 V CB -0.482 31.279 31.823 -0.104 0.000 0.892 163 V HN 0.411 nan 8.190 nan 0.000 0.441 164 K N 1.249 121.555 120.400 -0.156 0.000 2.026 164 K HA -0.032 4.277 4.320 -0.019 0.000 0.208 164 K C -0.025 176.550 176.600 -0.042 0.000 1.048 164 K CA 2.070 58.301 56.287 -0.093 0.000 0.929 164 K CB -1.284 31.175 32.500 -0.070 0.000 0.713 164 K HN 0.476 nan 8.250 nan 0.000 0.439 165 P HA -0.166 nan 4.420 nan 0.000 0.218 165 P C 1.295 178.582 177.300 -0.021 0.000 1.148 165 P CA 1.440 64.547 63.100 0.012 0.000 0.822 165 P CB -0.026 31.701 31.700 0.044 0.000 0.784 166 S N -1.200 114.469 115.700 -0.052 0.000 2.419 166 S HA -0.029 4.430 4.470 -0.019 0.000 0.233 166 S C 1.929 176.497 174.600 -0.053 0.000 1.016 166 S CA 1.327 59.491 58.200 -0.059 0.000 0.974 166 S CB -1.580 61.567 63.200 -0.088 0.000 0.786 166 S HN 0.316 nan 8.310 nan 0.000 0.492 167 G N 0.429 109.199 108.800 -0.051 0.000 2.179 167 G HA2 -0.234 3.714 3.960 -0.019 0.000 0.260 167 G HA3 -0.234 3.714 3.960 -0.019 0.000 0.260 167 G C -0.018 174.849 174.900 -0.056 0.000 0.977 167 G CA 0.481 45.553 45.100 -0.046 0.000 0.641 167 G HN 0.588 nan 8.290 nan 0.000 0.533 168 L N 1.570 122.750 121.223 -0.072 0.000 2.375 168 L HA 0.625 4.953 4.340 -0.019 0.000 0.268 168 L C 1.480 178.303 176.870 -0.080 0.000 1.058 168 L CA -0.321 54.470 54.840 -0.082 0.000 0.803 168 L CB 1.494 43.488 42.059 -0.108 0.000 1.212 168 L HN 0.385 nan 8.230 nan 0.000 0.451 169 S N 0.302 115.959 115.700 -0.071 0.000 2.589 169 S HA 0.016 4.475 4.470 -0.019 0.000 0.265 169 S C 0.879 175.447 174.600 -0.054 0.000 1.342 169 S CA -0.297 57.874 58.200 -0.048 0.000 1.005 169 S CB 0.382 63.560 63.200 -0.037 0.000 0.909 169 S HN 0.546 nan 8.310 nan 0.000 0.555 170 F N 1.164 121.022 119.950 -0.154 0.000 2.126 170 F HA -0.103 4.413 4.527 -0.019 0.000 0.299 170 F C 2.489 178.178 175.800 -0.186 0.000 1.096 170 F CA 2.264 60.158 58.000 -0.177 0.000 1.255 170 F CB -0.432 38.462 39.000 -0.178 0.000 0.997 170 F HN 0.946 nan 8.300 nan 0.000 0.479 171 E N -0.225 119.930 120.200 -0.076 0.000 2.051 171 E HA -0.334 4.005 4.350 -0.019 0.000 0.192 171 E C 2.306 178.755 176.600 -0.251 0.000 0.991 171 E CA 1.518 57.820 56.400 -0.164 0.000 0.799 171 E CB -0.377 29.305 29.700 -0.030 0.000 0.748 171 E HN 0.654 nan 8.360 nan 0.000 0.449 172 Q N -0.118 119.573 119.800 -0.182 0.000 2.119 172 Q HA -0.165 4.164 4.340 -0.019 0.000 0.201 172 Q C 1.996 177.850 176.000 -0.244 0.000 0.972 172 Q CA 1.405 57.104 55.803 -0.173 0.000 0.847 172 Q CB -0.158 28.511 28.738 -0.114 0.000 0.903 172 Q HN 0.331 nan 8.270 nan 0.000 0.433 173 A N 0.638 123.277 122.820 -0.301 0.000 1.877 173 A HA -0.226 4.083 4.320 -0.019 0.000 0.216 173 A C 2.031 179.338 177.584 -0.461 0.000 1.186 173 A CA 1.699 53.533 52.037 -0.338 0.000 0.620 173 A CB -0.656 18.135 19.000 -0.347 0.000 0.822 173 A HN 0.543 nan 8.150 nan 0.000 0.443 174 M N -0.098 119.087 119.600 -0.691 0.000 2.086 174 M HA -0.207 4.262 4.480 -0.019 0.000 0.261 174 M C 2.178 177.904 176.300 -0.956 0.000 1.067 174 M CA 2.072 56.823 55.300 -0.916 0.000 1.116 174 M CB -0.660 31.227 32.600 -1.188 0.000 1.348 174 M HN 0.539 nan 8.290 nan 0.000 0.407 175 Q N -1.535 117.854 119.800 -0.685 0.000 2.030 175 Q HA -0.218 4.111 4.340 -0.019 0.000 0.204 175 Q C 2.149 178.016 176.000 -0.222 0.000 0.986 175 Q CA 2.340 57.934 55.803 -0.348 0.000 0.843 175 Q CB -0.688 27.965 28.738 -0.142 0.000 0.904 175 Q HN 0.664 nan 8.270 nan 0.000 0.420 176 T N -0.218 114.210 114.554 -0.210 0.000 2.857 176 T HA -0.051 4.288 4.350 -0.019 0.000 0.266 176 T C 1.618 176.241 174.700 -0.128 0.000 1.048 176 T CA 0.938 62.956 62.100 -0.137 0.000 1.139 176 T CB 0.125 68.920 68.868 -0.121 0.000 0.874 176 T HN 0.174 nan 8.240 nan 0.000 0.455 177 R N -0.528 119.864 120.500 -0.179 0.000 2.282 177 R HA 0.302 4.630 4.340 -0.019 0.000 0.195 177 R C 1.740 177.985 176.300 -0.092 0.000 0.909 177 R CA 0.294 56.317 56.100 -0.128 0.000 1.039 177 R CB 0.535 30.749 30.300 -0.143 0.000 1.015 177 R HN 0.289 nan 8.270 nan 0.000 0.513 178 V N -0.831 118.993 119.914 -0.149 0.000 3.134 178 V HA 0.031 4.140 4.120 -0.019 0.000 0.222 178 V C 1.446 177.602 176.094 0.103 0.000 1.247 178 V CA 0.448 62.735 62.300 -0.022 0.000 1.281 178 V CB -0.351 31.432 31.823 -0.067 0.000 1.169 178 V HN -0.037 nan 8.190 nan 0.000 0.512 179 F N 1.541 121.420 119.950 -0.119 0.000 2.069 179 F HA -0.171 4.345 4.527 -0.019 0.000 0.298 179 F C 2.628 178.349 175.800 -0.132 0.000 1.113 179 F CA 1.619 59.514 58.000 -0.175 0.000 1.214 179 F CB -1.270 37.545 39.000 -0.308 0.000 0.978 179 F HN 0.197 nan 8.300 nan 0.000 0.474 180 Q N -0.155 119.689 119.800 0.073 0.000 2.020 180 Q HA -0.165 4.164 4.340 -0.019 0.000 0.202 180 Q C -0.243 175.765 176.000 0.014 0.000 0.982 180 Q CA 1.995 57.802 55.803 0.006 0.000 0.838 180 Q CB -1.540 27.184 28.738 -0.024 0.000 0.899 180 Q HN 0.268 nan 8.270 nan 0.000 0.423 181 P HA -0.159 nan 4.420 nan 0.000 0.218 181 P C 0.700 178.031 177.300 0.051 0.000 1.148 181 P CA 1.265 64.382 63.100 0.028 0.000 0.822 181 P CB 0.004 31.722 31.700 0.030 0.000 0.784 182 L N -1.273 120.005 121.223 0.091 0.000 2.591 182 L HA 0.140 4.469 4.340 -0.019 0.000 0.228 182 L C 0.472 177.387 176.870 0.076 0.000 1.133 182 L CA 0.114 55.023 54.840 0.115 0.000 0.880 182 L CB -0.718 41.478 42.059 0.228 0.000 1.033 182 L HN -0.018 nan 8.230 nan 0.000 0.450 183 K N 0.734 121.155 120.400 0.034 0.000 3.035 183 K HA -0.178 4.131 4.320 -0.019 0.000 0.262 183 K C -0.218 176.363 176.600 -0.033 0.000 1.024 183 K CA 0.408 56.692 56.287 -0.006 0.000 0.748 183 K CB -1.862 30.640 32.500 0.004 0.000 1.247 183 K HN 0.350 nan 8.250 nan 0.000 0.482 184 L N 1.331 122.517 121.223 -0.061 0.000 2.399 184 L HA 0.118 4.447 4.340 -0.019 0.000 0.257 184 L C 0.980 177.616 176.870 -0.391 0.000 1.236 184 L CA -0.416 54.310 54.840 -0.191 0.000 1.144 184 L CB -0.006 41.917 42.059 -0.227 0.000 1.379 184 L HN 0.165 nan 8.230 nan 0.000 0.414 185 N N 0.074 118.575 118.700 -0.331 0.000 2.398 185 N HA -0.006 4.722 4.740 -0.019 0.000 0.188 185 N C 0.267 175.185 175.510 -0.986 0.000 1.122 185 N CA 0.459 53.187 53.050 -0.537 0.000 0.866 185 N CB 0.241 38.520 38.487 -0.347 0.000 0.970 185 N HN 0.571 nan 8.380 nan 0.000 0.462 186 H N -1.318 117.388 119.070 -0.606 0.000 2.676 186 H HA 0.315 4.859 4.556 -0.019 0.000 0.238 186 H C -0.655 174.128 175.328 -0.908 0.000 1.276 186 H CA -0.158 55.543 56.048 -0.577 0.000 0.983 186 H CB 0.483 30.162 29.762 -0.139 0.000 2.000 186 H HN -0.186 nan 8.280 nan 0.000 0.584 187 T N 0.455 114.137 114.554 -1.453 0.000 2.848 187 T HA 0.384 4.723 4.350 -0.019 0.000 0.285 187 T C -1.128 172.600 174.700 -1.620 0.000 0.995 187 T CA -0.634 60.634 62.100 -1.386 0.000 0.970 187 T CB 1.140 69.108 68.868 -1.501 0.000 0.976 187 T HN 0.278 nan 8.240 nan 0.000 0.441 188 W N 1.945 122.899 121.300 -0.577 0.000 3.138 188 W HA 0.569 5.219 4.660 -0.017 0.000 0.331 188 W C 0.493 176.873 176.519 -0.232 0.000 1.166 188 W CA -0.831 56.317 57.345 -0.327 0.000 1.212 188 W CB 1.002 30.277 29.460 -0.309 0.000 1.399 188 W HN 0.484 nan 8.180 nan 0.000 0.514 189 I N 1.591 122.253 120.570 0.154 0.000 2.585 189 I HA -0.032 4.126 4.170 -0.019 0.000 0.254 189 I C 0.313 176.430 176.117 -0.000 0.000 1.129 189 I CA 0.861 62.196 61.300 0.058 0.000 1.455 189 I CB 0.023 38.071 38.000 0.081 0.000 1.111 189 I HN 0.306 nan 8.210 nan 0.000 0.433 190 N N 0.890 119.599 118.700 0.015 0.000 2.399 190 N HA 0.259 4.988 4.740 -0.019 0.000 0.280 190 N C -0.932 174.457 175.510 -0.202 0.000 1.008 190 N CA -0.279 52.720 53.050 -0.086 0.000 0.894 190 N CB 2.739 41.185 38.487 -0.067 0.000 1.273 190 N HN -0.231 nan 8.380 nan 0.000 0.486 191 V N 4.203 123.902 119.914 -0.358 0.000 2.479 191 V HA 0.160 4.268 4.120 -0.019 0.000 0.281 191 V C -1.754 173.992 176.094 -0.580 0.000 1.031 191 V CA -0.981 60.936 62.300 -0.639 0.000 1.038 191 V CB 0.320 31.694 31.823 -0.747 0.000 0.981 191 V HN 0.486 nan 8.190 nan 0.000 0.478 192 P HA 0.246 nan 4.420 nan 0.000 0.274 192 P C -2.087 174.984 177.300 -0.383 0.000 1.231 192 P CA -1.609 61.165 63.100 -0.543 0.000 0.790 192 P CB 0.140 31.437 31.700 -0.672 0.000 0.951 193 P HA -0.243 nan 4.420 nan 0.000 0.217 193 P C 1.199 178.411 177.300 -0.145 0.000 1.151 193 P CA 2.019 65.027 63.100 -0.153 0.000 0.849 193 P CB -0.382 31.256 31.700 -0.103 0.000 0.787 194 A N -0.245 122.472 122.820 -0.171 0.000 2.070 194 A HA -0.169 4.140 4.320 -0.019 0.000 0.220 194 A C 1.825 179.335 177.584 -0.123 0.000 1.159 194 A CA 1.423 53.386 52.037 -0.124 0.000 0.656 194 A CB -0.686 18.245 19.000 -0.115 0.000 0.800 194 A HN 0.129 nan 8.150 nan 0.000 0.453 195 E N -0.339 119.729 120.200 -0.220 0.000 2.481 195 E HA 0.022 4.361 4.350 -0.019 0.000 0.198 195 E C 1.202 177.724 176.600 -0.130 0.000 1.027 195 E CA 0.125 56.413 56.400 -0.187 0.000 0.900 195 E CB -0.122 29.348 29.700 -0.384 0.000 0.993 195 E HN 0.745 nan 8.360 nan 0.000 0.482 196 E N 1.623 121.758 120.200 -0.109 0.000 2.160 196 E HA -0.218 4.121 4.350 -0.019 0.000 0.195 196 E C 1.960 178.576 176.600 0.027 0.000 0.991 196 E CA 1.338 57.722 56.400 -0.026 0.000 0.810 196 E CB -0.174 29.517 29.700 -0.015 0.000 0.742 196 E HN 0.284 nan 8.360 nan 0.000 0.466 197 K N 0.637 121.049 120.400 0.019 0.000 2.160 197 K HA -0.172 4.137 4.320 -0.019 0.000 0.206 197 K C 1.288 177.918 176.600 0.050 0.000 1.047 197 K CA 1.577 57.889 56.287 0.042 0.000 0.930 197 K CB -0.106 32.412 32.500 0.030 0.000 0.720 197 K HN 0.018 nan 8.250 nan 0.000 0.450 198 N N -0.444 118.280 118.700 0.040 0.000 2.280 198 N HA -0.051 4.677 4.740 -0.019 0.000 0.192 198 N C -0.659 174.892 175.510 0.070 0.000 1.109 198 N CA 0.073 53.150 53.050 0.045 0.000 0.855 198 N CB 0.174 38.685 38.487 0.040 0.000 0.974 198 N HN 0.187 nan 8.380 nan 0.000 0.482 199 Y N 2.908 123.140 120.300 -0.113 0.000 2.504 199 Y HA 0.441 4.982 4.550 -0.015 0.000 0.351 199 Y C 0.171 175.982 175.900 -0.149 0.000 0.988 199 Y CA -1.861 56.129 58.100 -0.184 0.000 1.239 199 Y CB -0.451 37.823 38.460 -0.310 0.000 1.128 199 Y HN -0.041 nan 8.280 nan 0.000 0.525 200 A N 5.846 128.706 122.820 0.066 0.000 2.466 200 A HA 0.111 4.419 4.320 -0.019 0.000 0.238 200 A C -0.564 177.014 177.584 -0.010 0.000 1.074 200 A CA -0.259 51.793 52.037 0.024 0.000 0.774 200 A CB 0.108 19.061 19.000 -0.080 0.000 1.015 200 A HN 0.872 nan 8.150 nan 0.000 0.498 201 W N 0.561 121.865 121.300 0.007 0.000 2.261 201 W HA 0.481 5.139 4.660 -0.003 0.000 0.323 201 W C 0.921 177.140 176.519 -0.500 0.000 1.243 201 W CA 0.537 57.680 57.345 -0.337 0.000 1.210 201 W CB 1.089 30.203 29.460 -0.577 0.000 1.149 201 W HN 0.935 nan 8.180 nan 0.000 0.562 202 G N 1.494 110.107 108.800 -0.311 0.000 2.476 202 G HA2 0.452 4.400 3.960 -0.019 0.000 0.286 202 G HA3 0.452 4.400 3.960 -0.019 0.000 0.286 202 G C -2.079 172.443 174.900 -0.631 0.000 1.177 202 G CA -0.431 44.248 45.100 -0.703 0.000 0.870 202 G HN 0.425 nan 8.290 nan 0.000 0.528 203 Y N -0.144 120.080 120.300 -0.127 0.000 2.326 203 Y HA 0.510 5.047 4.550 -0.022 0.000 0.329 203 Y C 0.438 176.333 175.900 -0.008 0.000 0.973 203 Y CA -0.787 57.288 58.100 -0.042 0.000 1.162 203 Y CB 2.192 40.630 38.460 -0.037 0.000 1.147 203 Y HN 0.507 nan 8.280 nan 0.000 0.456 204 R N 2.813 123.375 120.500 0.102 0.000 2.451 204 R HA 0.319 4.648 4.340 -0.019 0.000 0.307 204 R C -0.576 175.767 176.300 0.073 0.000 0.965 204 R CA -0.353 55.797 56.100 0.084 0.000 0.865 204 R CB 0.636 30.974 30.300 0.063 0.000 1.174 204 R HN 0.894 nan 8.270 nan 0.000 0.455 205 E N 2.797 123.038 120.200 0.069 0.000 2.360 205 E HA -0.268 4.071 4.350 -0.019 0.000 0.238 205 E C 0.534 177.164 176.600 0.050 0.000 1.186 205 E CA 0.706 57.135 56.400 0.048 0.000 0.719 205 E CB -1.181 28.539 29.700 0.034 0.000 1.236 205 E HN 1.190 nan 8.360 nan 0.000 0.386 206 G N -0.096 108.752 108.800 0.080 0.000 2.189 206 G HA2 -0.388 3.561 3.960 -0.019 0.000 0.267 206 G HA3 -0.388 3.561 3.960 -0.019 0.000 0.267 206 G C 0.211 175.189 174.900 0.130 0.000 0.975 206 G CA 1.007 46.159 45.100 0.087 0.000 0.644 206 G HN 0.298 nan 8.290 nan 0.000 0.537 207 K N 0.635 121.091 120.400 0.092 0.000 2.130 207 K HA 0.686 4.995 4.320 -0.019 0.000 0.268 207 K C 0.467 177.025 176.600 -0.070 0.000 0.983 207 K CA -0.049 56.246 56.287 0.013 0.000 0.893 207 K CB 1.713 34.195 32.500 -0.030 0.000 1.066 207 K HN 0.429 nan 8.250 nan 0.000 0.450 208 A N 2.267 124.933 122.820 -0.257 0.000 2.409 208 A HA 0.396 4.705 4.320 -0.019 0.000 0.267 208 A C -0.115 177.266 177.584 -0.338 0.000 1.127 208 A CA -0.414 51.261 52.037 -0.604 0.000 0.795 208 A CB -0.121 18.307 19.000 -0.954 0.000 1.061 208 A HN 0.534 nan 8.150 nan 0.000 0.502 209 V N 1.047 120.892 119.914 -0.116 0.000 2.971 209 V HA 0.712 4.821 4.120 -0.019 0.000 0.309 209 V C -0.767 175.426 176.094 0.165 0.000 1.130 209 V CA -0.795 61.553 62.300 0.079 0.000 0.964 209 V CB 1.203 33.061 31.823 0.059 0.000 1.029 209 V HN 0.974 nan 8.190 nan 0.000 0.427 210 H N 0.893 120.112 119.070 0.249 0.000 2.731 210 H HA 0.697 5.244 4.556 -0.016 0.000 0.368 210 H C -0.491 174.928 175.328 0.151 0.000 1.168 210 H CA -0.976 55.138 56.048 0.110 0.000 1.181 210 H CB 2.293 31.976 29.762 -0.132 0.000 1.743 210 H HN 0.794 nan 8.280 nan 0.000 0.547 211 V N 2.191 122.289 119.914 0.307 0.000 2.673 211 V HA 0.007 4.116 4.120 -0.019 0.000 0.303 211 V C -0.238 175.976 176.094 0.199 0.000 1.046 211 V CA 0.359 62.799 62.300 0.232 0.000 1.126 211 V CB 0.703 32.667 31.823 0.236 0.000 0.934 211 V HN 0.748 nan 8.190 nan 0.000 0.487 212 S N 7.352 123.156 115.700 0.174 0.000 2.586 212 S HA 0.501 4.960 4.470 -0.019 0.000 0.274 212 S C -2.297 172.392 174.600 0.147 0.000 1.281 212 S CA -0.726 57.558 58.200 0.140 0.000 1.035 212 S CB 1.169 64.434 63.200 0.108 0.000 0.962 212 S HN 0.819 nan 8.310 nan 0.000 0.512 213 P HA 0.422 nan 4.420 nan 0.000 0.267 213 P C -0.151 177.201 177.300 0.086 0.000 1.200 213 P CA -0.005 63.138 63.100 0.072 0.000 0.772 213 P CB 0.365 32.088 31.700 0.038 0.000 0.855 214 G N 0.026 108.868 108.800 0.069 0.000 2.673 214 G HA2 0.543 4.492 3.960 -0.019 0.000 0.292 214 G HA3 0.543 4.492 3.960 -0.019 0.000 0.292 214 G C -1.390 173.511 174.900 0.002 0.000 1.450 214 G CA -0.467 44.681 45.100 0.080 0.000 0.837 214 G HN 0.532 nan 8.290 nan 0.000 0.505 215 A N 0.550 123.361 122.820 -0.015 0.000 2.546 215 A HA 0.523 4.832 4.320 -0.019 0.000 0.243 215 A C 1.409 178.948 177.584 -0.074 0.000 1.063 215 A CA 0.622 52.628 52.037 -0.052 0.000 0.757 215 A CB -0.487 18.475 19.000 -0.063 0.000 0.991 215 A HN 1.770 nan 8.150 nan 0.000 0.503 216 L N 0.570 121.712 121.223 -0.134 0.000 4.040 216 L HA -0.320 4.009 4.340 -0.019 0.000 0.410 216 L C 1.188 177.845 176.870 -0.354 0.000 1.187 216 L CA 0.637 55.350 54.840 -0.212 0.000 0.956 216 L CB -1.854 40.141 42.059 -0.106 0.000 2.022 216 L HN 1.000 nan 8.230 nan 0.000 0.897 217 D N 0.362 120.494 120.400 -0.447 0.000 2.097 217 D HA -0.143 4.485 4.640 -0.019 0.000 0.195 217 D C 1.978 177.840 176.300 -0.731 0.000 0.989 217 D CA 1.459 54.888 54.000 -0.952 0.000 0.827 217 D CB -0.155 40.258 40.800 -0.645 0.000 0.966 217 D HN 0.425 nan 8.370 nan 0.000 0.456 218 A N 0.827 123.401 122.820 -0.410 0.000 1.917 218 A HA -0.248 4.061 4.320 -0.019 0.000 0.219 218 A C 2.136 179.562 177.584 -0.264 0.000 1.182 218 A CA 2.126 54.027 52.037 -0.228 0.000 0.633 218 A CB -0.748 18.208 19.000 -0.072 0.000 0.819 218 A HN 0.248 nan 8.150 nan 0.000 0.448 219 E N -0.541 119.293 120.200 -0.609 0.000 2.152 219 E HA 0.118 4.456 4.350 -0.019 0.000 0.192 219 E C 2.016 178.484 176.600 -0.219 0.000 0.983 219 E CA 1.297 57.282 56.400 -0.693 0.000 0.818 219 E CB -0.219 28.984 29.700 -0.828 0.000 0.758 219 E HN 0.607 nan 8.360 nan 0.000 0.467 220 A N -0.421 122.279 122.820 -0.200 0.000 2.013 220 A HA 0.099 4.407 4.320 -0.019 0.000 0.204 220 A C 0.963 178.636 177.584 0.147 0.000 1.262 220 A CA 0.606 52.650 52.037 0.013 0.000 0.800 220 A CB 0.026 19.092 19.000 0.111 0.000 0.909 220 A HN 0.409 nan 8.150 nan 0.000 0.472 221 Y N -4.019 116.301 120.300 0.033 0.000 2.954 221 Y HA 0.503 5.041 4.550 -0.020 0.000 0.267 221 Y C 0.865 176.788 175.900 0.038 0.000 1.093 221 Y CA -0.293 57.841 58.100 0.057 0.000 1.257 221 Y CB -0.294 38.204 38.460 0.063 0.000 1.317 221 Y HN 0.020 nan 8.280 nan 0.000 0.587 222 G N 0.821 109.562 108.800 -0.098 0.000 3.393 222 G HA2 0.384 4.333 3.960 -0.019 0.000 0.255 222 G HA3 0.384 4.333 3.960 -0.019 0.000 0.255 222 G C -0.415 174.457 174.900 -0.048 0.000 1.097 222 G CA -0.023 45.025 45.100 -0.086 0.000 0.780 222 G HN 0.103 nan 8.290 nan 0.000 0.540 223 V N 0.727 120.620 119.914 -0.035 0.000 2.546 223 V HA 0.402 4.511 4.120 -0.019 0.000 0.284 223 V C -0.278 175.737 176.094 -0.131 0.000 1.050 223 V CA -0.436 61.794 62.300 -0.116 0.000 0.981 223 V CB 1.372 33.057 31.823 -0.231 0.000 0.990 223 V HN 0.158 nan 8.190 nan 0.000 0.474 224 K N 2.602 122.891 120.400 -0.186 0.000 2.270 224 K HA 0.800 5.109 4.320 -0.019 0.000 0.255 224 K C -0.503 175.988 176.600 -0.182 0.000 0.936 224 K CA -0.202 55.977 56.287 -0.181 0.000 0.809 224 K CB 2.007 34.318 32.500 -0.315 0.000 1.131 224 K HN 0.682 nan 8.250 nan 0.000 0.427 225 S N 0.080 115.734 115.700 -0.075 0.000 2.625 225 S HA 0.589 5.047 4.470 -0.019 0.000 0.271 225 S C -1.203 173.459 174.600 0.104 0.000 1.161 225 S CA -0.751 57.398 58.200 -0.084 0.000 0.820 225 S CB 1.013 64.137 63.200 -0.126 0.000 1.137 225 S HN 0.693 nan 8.310 nan 0.000 0.470 226 T N 0.210 114.810 114.554 0.077 0.000 2.912 226 T HA 0.517 4.856 4.350 -0.019 0.000 0.280 226 T C 1.258 176.048 174.700 0.149 0.000 0.989 226 T CA -0.535 61.653 62.100 0.146 0.000 0.995 226 T CB 0.763 69.653 68.868 0.037 0.000 1.077 226 T HN 0.421 nan 8.240 nan 0.000 0.531 227 I N 0.717 121.385 120.570 0.163 0.000 2.394 227 I HA -0.045 4.114 4.170 -0.019 0.000 0.251 227 I C 2.352 178.565 176.117 0.160 0.000 1.136 227 I CA 1.435 62.837 61.300 0.169 0.000 1.425 227 I CB -0.593 37.522 38.000 0.192 0.000 1.079 227 I HN 0.820 nan 8.210 nan 0.000 0.425 228 E N 0.037 120.214 120.200 -0.039 0.000 2.028 228 E HA -0.229 4.110 4.350 -0.019 0.000 0.191 228 E C 1.762 178.420 176.600 0.097 0.000 0.988 228 E CA 1.523 57.893 56.400 -0.049 0.000 0.799 228 E CB -0.192 29.367 29.700 -0.235 0.000 0.755 228 E HN 0.468 nan 8.360 nan 0.000 0.447 229 D N 0.150 120.582 120.400 0.052 0.000 2.117 229 D HA -0.142 4.487 4.640 -0.019 0.000 0.197 229 D C 1.842 178.244 176.300 0.170 0.000 0.987 229 D CA 1.025 55.062 54.000 0.062 0.000 0.829 229 D CB -0.034 40.731 40.800 -0.058 0.000 0.961 229 D HN 0.088 nan 8.370 nan 0.000 0.460 230 M N 0.185 119.905 119.600 0.200 0.000 2.254 230 M HA 0.035 4.503 4.480 -0.019 0.000 0.265 230 M C 2.238 178.713 176.300 0.291 0.000 1.066 230 M CA 0.615 56.096 55.300 0.301 0.000 1.123 230 M CB -1.029 31.730 32.600 0.266 0.000 1.388 230 M HN -0.025 nan 8.290 nan 0.000 0.425 231 A N 0.117 123.085 122.820 0.247 0.000 1.902 231 A HA -0.202 4.107 4.320 -0.019 0.000 0.217 231 A C 2.384 180.039 177.584 0.118 0.000 1.181 231 A CA 1.945 54.090 52.037 0.180 0.000 0.623 231 A CB -0.719 18.422 19.000 0.235 0.000 0.818 231 A HN 0.462 nan 8.150 nan 0.000 0.443 232 R N -1.409 119.185 120.500 0.157 0.000 2.096 232 R HA -0.165 4.163 4.340 -0.019 0.000 0.235 232 R C 2.144 178.548 176.300 0.172 0.000 1.127 232 R CA 1.481 57.656 56.100 0.124 0.000 0.968 232 R CB -0.388 29.988 30.300 0.127 0.000 0.861 232 R HN 0.829 nan 8.270 nan 0.000 0.440 233 W N 0.437 121.753 121.300 0.027 0.000 2.335 233 W HA -0.227 4.422 4.660 -0.018 0.000 0.311 233 W C 1.448 177.900 176.519 -0.112 0.000 1.213 233 W CA 1.307 58.656 57.345 0.007 0.000 1.274 233 W CB -0.078 29.428 29.460 0.077 0.000 1.148 233 W HN -0.017 nan 8.180 nan 0.000 0.498 234 V N 1.309 121.136 119.914 -0.144 0.000 2.295 234 V HA -0.354 3.754 4.120 -0.019 0.000 0.246 234 V C 2.398 178.152 176.094 -0.567 0.000 1.049 234 V CA 2.325 64.340 62.300 -0.477 0.000 1.024 234 V CB -1.126 30.549 31.823 -0.248 0.000 0.648 234 V HN 0.252 nan 8.190 nan 0.000 0.447 235 Q N -0.134 119.485 119.800 -0.300 0.000 2.077 235 Q HA -0.212 4.116 4.340 -0.019 0.000 0.206 235 Q C 2.483 178.305 176.000 -0.298 0.000 0.989 235 Q CA 2.104 57.752 55.803 -0.259 0.000 0.853 235 Q CB -0.330 28.327 28.738 -0.135 0.000 0.907 235 Q HN 0.607 nan 8.270 nan 0.000 0.418 236 S N 0.806 116.345 115.700 -0.268 0.000 2.382 236 S HA -0.094 4.365 4.470 -0.019 0.000 0.228 236 S C 1.520 175.876 174.600 -0.407 0.000 1.027 236 S CA 0.994 59.044 58.200 -0.250 0.000 0.991 236 S CB -0.173 62.953 63.200 -0.123 0.000 0.823 236 S HN 0.371 nan 8.310 nan 0.000 0.469 237 N N 0.948 119.233 118.700 -0.692 0.000 2.416 237 N HA 0.155 4.884 4.740 -0.019 0.000 0.177 237 N C 1.587 176.626 175.510 -0.785 0.000 1.036 237 N CA 0.370 52.925 53.050 -0.825 0.000 0.901 237 N CB -0.086 37.658 38.487 -1.238 0.000 0.976 237 N HN 0.326 nan 8.380 nan 0.000 0.444 238 L N 0.627 121.370 121.223 -0.799 0.000 2.056 238 L HA -0.045 4.283 4.340 -0.019 0.000 0.207 238 L C 0.740 177.444 176.870 -0.276 0.000 1.078 238 L CA 1.196 55.742 54.840 -0.490 0.000 0.749 238 L CB 0.074 41.885 42.059 -0.413 0.000 0.901 238 L HN -0.068 nan 8.230 nan 0.000 0.433 239 K N -0.536 119.711 120.400 -0.256 0.000 2.842 239 K HA 0.198 4.507 4.320 -0.019 0.000 0.176 239 K C -1.882 174.630 176.600 -0.148 0.000 1.080 239 K CA -1.211 54.974 56.287 -0.170 0.000 0.954 239 K CB 1.254 33.669 32.500 -0.142 0.000 1.203 239 K HN -0.070 nan 8.250 nan 0.000 0.611 240 P HA -0.130 nan 4.420 nan 0.000 0.225 240 P C 0.996 178.254 177.300 -0.071 0.000 1.148 240 P CA 0.829 63.864 63.100 -0.108 0.000 0.779 240 P CB 0.264 31.906 31.700 -0.097 0.000 0.780 241 L N -0.425 120.758 121.223 -0.068 0.000 2.291 241 L HA -0.063 4.266 4.340 -0.019 0.000 0.214 241 L C 1.712 178.554 176.870 -0.046 0.000 1.120 241 L CA 1.037 55.846 54.840 -0.050 0.000 0.799 241 L CB -0.890 41.140 42.059 -0.048 0.000 0.925 241 L HN -0.094 nan 8.230 nan 0.000 0.446 242 D N 0.458 120.825 120.400 -0.055 0.000 2.350 242 D HA 0.044 4.673 4.640 -0.019 0.000 0.216 242 D C 0.858 177.137 176.300 -0.035 0.000 0.968 242 D CA 0.714 54.686 54.000 -0.047 0.000 0.894 242 D CB 0.054 40.820 40.800 -0.057 0.000 0.909 242 D HN 0.256 nan 8.370 nan 0.000 0.520 243 I N 1.560 122.110 120.570 -0.034 0.000 2.416 243 I HA 0.014 4.173 4.170 -0.019 0.000 0.288 243 I C 1.295 177.405 176.117 -0.012 0.000 1.051 243 I CA -0.260 61.030 61.300 -0.017 0.000 1.375 243 I CB 0.841 38.834 38.000 -0.011 0.000 1.407 243 I HN -0.202 nan 8.210 nan 0.000 0.516 244 N N 3.919 122.615 118.700 -0.007 0.000 2.415 244 N HA -0.031 4.698 4.740 -0.019 0.000 0.176 244 N C -0.023 175.484 175.510 -0.004 0.000 1.042 244 N CA 0.517 53.563 53.050 -0.007 0.000 0.902 244 N CB 0.160 38.643 38.487 -0.007 0.000 0.986 244 N HN 0.568 nan 8.380 nan 0.000 0.447 245 E N 1.069 121.270 120.200 0.001 0.000 2.129 245 E HA 0.124 4.463 4.350 -0.019 0.000 0.283 245 E C 0.748 177.349 176.600 0.003 0.000 1.080 245 E CA -0.023 56.378 56.400 0.002 0.000 0.867 245 E CB 1.018 30.721 29.700 0.006 0.000 1.056 245 E HN 0.079 nan 8.360 nan 0.000 0.404 246 K N 1.172 121.572 120.400 0.000 0.000 2.032 246 K HA -0.181 4.128 4.320 -0.019 0.000 0.209 246 K C 1.949 178.553 176.600 0.006 0.000 1.048 246 K CA 1.944 58.232 56.287 0.001 0.000 0.927 246 K CB -0.195 32.305 32.500 -0.001 0.000 0.712 246 K HN 0.597 nan 8.250 nan 0.000 0.441 247 T N 0.088 114.647 114.554 0.007 0.000 2.867 247 T HA -0.095 4.244 4.350 -0.019 0.000 0.268 247 T C 1.842 176.556 174.700 0.024 0.000 1.057 247 T CA 0.732 62.840 62.100 0.013 0.000 1.136 247 T CB -0.161 68.711 68.868 0.007 0.000 0.874 247 T HN 0.029 nan 8.240 nan 0.000 0.466 248 L N 1.282 122.520 121.223 0.025 0.000 2.044 248 L HA 0.117 4.446 4.340 -0.019 0.000 0.205 248 L C 2.823 179.718 176.870 0.041 0.000 1.075 248 L CA 1.839 56.706 54.840 0.044 0.000 0.747 248 L CB -1.141 40.948 42.059 0.050 0.000 0.903 248 L HN 0.409 nan 8.230 nan 0.000 0.435 249 Q N -0.728 119.084 119.800 0.020 0.000 2.045 249 Q HA -0.335 3.994 4.340 -0.019 0.000 0.206 249 Q C 2.311 178.317 176.000 0.009 0.000 0.991 249 Q CA 2.552 58.357 55.803 0.003 0.000 0.851 249 Q CB -0.318 28.416 28.738 -0.007 0.000 0.911 249 Q HN 0.717 nan 8.270 nan 0.000 0.418 250 Q N -0.846 118.965 119.800 0.018 0.000 2.079 250 Q HA -0.125 4.204 4.340 -0.019 0.000 0.200 250 Q C 1.990 178.020 176.000 0.049 0.000 0.974 250 Q CA 1.475 57.294 55.803 0.026 0.000 0.840 250 Q CB -0.375 28.378 28.738 0.025 0.000 0.898 250 Q HN 0.562 nan 8.270 nan 0.000 0.430 251 G N 1.014 109.851 108.800 0.062 0.000 2.440 251 G HA2 -0.249 3.700 3.960 -0.019 0.000 0.218 251 G HA3 -0.249 3.700 3.960 -0.019 0.000 0.218 251 G C 1.377 176.348 174.900 0.118 0.000 1.154 251 G CA 0.934 46.092 45.100 0.096 0.000 0.767 251 G HN 0.372 nan 8.290 nan 0.000 0.552 252 I N 0.280 120.903 120.570 0.088 0.000 2.226 252 I HA -0.237 3.921 4.170 -0.019 0.000 0.245 252 I C 3.043 179.197 176.117 0.061 0.000 1.100 252 I CA 1.272 62.614 61.300 0.069 0.000 1.374 252 I CB -0.267 37.717 38.000 -0.027 0.000 1.057 252 I HN 0.246 nan 8.210 nan 0.000 0.413 253 Q N 0.425 120.245 119.800 0.035 0.000 2.084 253 Q HA -0.175 4.153 4.340 -0.019 0.000 0.202 253 Q C 2.368 178.405 176.000 0.061 0.000 0.978 253 Q CA 1.357 57.173 55.803 0.021 0.000 0.844 253 Q CB -0.156 28.582 28.738 0.001 0.000 0.898 253 Q HN 0.526 nan 8.270 nan 0.000 0.426 254 L N -0.003 121.282 121.223 0.103 0.000 2.141 254 L HA -0.125 4.204 4.340 -0.019 0.000 0.209 254 L C 2.373 179.403 176.870 0.267 0.000 1.094 254 L CA 0.764 55.705 54.840 0.170 0.000 0.763 254 L CB -0.447 41.716 42.059 0.174 0.000 0.908 254 L HN 0.199 nan 8.230 nan 0.000 0.437 255 A N -0.860 122.111 122.820 0.251 0.000 2.066 255 A HA -0.147 4.161 4.320 -0.019 0.000 0.218 255 A C 2.051 179.867 177.584 0.386 0.000 1.157 255 A CA 0.996 53.236 52.037 0.339 0.000 0.670 255 A CB -0.188 19.046 19.000 0.389 0.000 0.804 255 A HN 0.466 nan 8.150 nan 0.000 0.453 256 Q N 0.075 120.017 119.800 0.236 0.000 2.280 256 Q HA 0.191 4.519 4.340 -0.019 0.000 0.201 256 Q C -0.172 175.855 176.000 0.044 0.000 0.890 256 Q CA -0.325 55.554 55.803 0.126 0.000 0.947 256 Q CB 0.413 29.145 28.738 -0.011 0.000 1.081 256 Q HN 0.499 nan 8.270 nan 0.000 0.502 257 S N 0.938 116.655 115.700 0.029 0.000 2.585 257 S HA 0.228 4.686 4.470 -0.019 0.000 0.273 257 S C 0.058 174.480 174.600 -0.297 0.000 1.339 257 S CA -0.179 57.886 58.200 -0.227 0.000 1.028 257 S CB 0.589 63.524 63.200 -0.443 0.000 0.906 257 S HN 0.235 nan 8.310 nan 0.000 0.528 258 R N 1.464 121.745 120.500 -0.365 0.000 2.215 258 R HA 0.248 4.577 4.340 -0.019 0.000 0.337 258 R C -0.379 175.745 176.300 -0.294 0.000 1.010 258 R CA -0.168 55.826 56.100 -0.176 0.000 0.871 258 R CB 0.353 30.530 30.300 -0.205 0.000 1.134 258 R HN 0.684 nan 8.270 nan 0.000 0.477 259 Y N 0.636 120.942 120.300 0.009 0.000 2.436 259 Y HA 0.112 4.651 4.550 -0.019 0.000 0.288 259 Y C 0.149 175.732 175.900 -0.528 0.000 1.112 259 Y CA 0.414 58.351 58.100 -0.271 0.000 1.220 259 Y CB 0.500 38.822 38.460 -0.230 0.000 1.073 259 Y HN 0.458 nan 8.280 nan 0.000 0.552 260 W N -0.419 121.051 121.300 0.283 0.000 3.167 260 W HA 0.531 5.180 4.660 -0.019 0.000 0.324 260 W C -0.966 175.670 176.519 0.195 0.000 1.230 260 W CA -0.986 56.485 57.345 0.210 0.000 1.184 260 W CB 1.125 30.697 29.460 0.185 0.000 1.414 260 W HN -0.467 nan 8.180 nan 0.000 0.551 261 Q N 1.419 121.424 119.800 0.342 0.000 2.353 261 Q HA 0.649 4.978 4.340 -0.019 0.000 0.268 261 Q C -1.176 174.855 176.000 0.051 0.000 1.045 261 Q CA -0.468 55.369 55.803 0.058 0.000 0.811 261 Q CB 2.433 31.122 28.738 -0.081 0.000 1.305 261 Q HN 0.437 nan 8.270 nan 0.000 0.447 262 T N 2.472 117.008 114.554 -0.029 0.000 2.881 262 T HA 0.612 4.951 4.350 -0.019 0.000 0.291 262 T C 0.402 175.056 174.700 -0.077 0.000 0.990 262 T CA 0.721 62.804 62.100 -0.029 0.000 0.976 262 T CB 0.772 69.641 68.868 0.002 0.000 0.970 262 T HN 0.993 nan 8.240 nan 0.000 0.438 263 G N 5.159 113.913 108.800 -0.077 0.000 2.622 263 G HA2 -0.271 3.678 3.960 -0.019 0.000 0.307 263 G HA3 -0.271 3.678 3.960 -0.019 0.000 0.307 263 G C 0.357 175.175 174.900 -0.136 0.000 1.226 263 G CA 0.695 45.745 45.100 -0.084 0.000 0.997 263 G HN 0.707 nan 8.290 nan 0.000 0.551 264 D N 1.170 121.497 120.400 -0.121 0.000 2.349 264 D HA 0.254 4.882 4.640 -0.019 0.000 0.214 264 D C 1.326 177.519 176.300 -0.178 0.000 1.063 264 D CA 1.043 54.961 54.000 -0.137 0.000 0.847 264 D CB 0.101 40.858 40.800 -0.072 0.000 0.933 264 D HN 0.613 nan 8.370 nan 0.000 0.513 265 M N -0.720 118.779 119.600 -0.169 0.000 2.423 265 M HA 0.510 4.978 4.480 -0.019 0.000 0.335 265 M C -1.285 174.889 176.300 -0.210 0.000 1.177 265 M CA -0.616 54.645 55.300 -0.065 0.000 1.038 265 M CB 1.237 33.901 32.600 0.106 0.000 1.641 265 M HN -0.265 nan 8.290 nan 0.000 0.455 266 Y N 0.395 120.808 120.300 0.188 0.000 2.393 266 Y HA 0.574 5.113 4.550 -0.019 0.000 0.341 266 Y C -0.442 175.623 175.900 0.274 0.000 0.988 266 Y CA -0.638 57.587 58.100 0.208 0.000 1.078 266 Y CB 1.801 40.350 38.460 0.148 0.000 1.203 266 Y HN 0.686 nan 8.280 nan 0.000 0.453 267 Q N 1.982 122.073 119.800 0.485 0.000 2.296 267 Q HA 0.519 4.848 4.340 -0.019 0.000 0.257 267 Q C 0.054 176.359 176.000 0.508 0.000 0.942 267 Q CA -0.168 55.924 55.803 0.481 0.000 0.939 267 Q CB 1.058 30.101 28.738 0.510 0.000 1.198 267 Q HN 0.899 nan 8.270 nan 0.000 0.429 268 G N 2.757 111.826 108.800 0.449 0.000 2.641 268 G HA2 0.471 4.419 3.960 -0.019 0.000 0.239 268 G HA3 0.471 4.419 3.960 -0.019 0.000 0.239 268 G C -0.883 174.187 174.900 0.284 0.000 1.402 268 G CA -0.826 44.557 45.100 0.472 0.000 1.046 268 G HN 0.606 nan 8.290 nan 0.000 0.565 269 L N 1.161 122.521 121.223 0.229 0.000 2.282 269 L HA 0.438 4.767 4.340 -0.019 0.000 0.287 269 L C 1.430 178.348 176.870 0.080 0.000 1.075 269 L CA 0.438 55.285 54.840 0.012 0.000 0.839 269 L CB 0.374 42.422 42.059 -0.018 0.000 1.219 269 L HN 1.035 nan 8.230 nan 0.000 0.434 270 G N 2.110 110.927 108.800 0.028 0.000 4.039 270 G HA2 -0.310 3.639 3.960 -0.019 0.000 0.220 270 G HA3 -0.310 3.639 3.960 -0.019 0.000 0.220 270 G C 0.046 174.991 174.900 0.075 0.000 1.391 270 G CA -0.123 44.989 45.100 0.020 0.000 0.920 270 G HN 0.525 nan 8.290 nan 0.000 0.599 271 W N 2.395 123.823 121.300 0.213 0.000 2.148 271 W HA 0.552 5.201 4.660 -0.018 0.000 0.347 271 W C 0.838 177.501 176.519 0.241 0.000 1.288 271 W CA -0.118 57.348 57.345 0.202 0.000 1.252 271 W CB 0.365 29.918 29.460 0.154 0.000 1.156 271 W HN 0.344 nan 8.180 nan 0.000 0.580 272 E N 1.535 122.084 120.200 0.582 0.000 2.256 272 E HA 0.566 4.905 4.350 -0.019 0.000 0.267 272 E C -0.883 176.016 176.600 0.497 0.000 0.892 272 E CA -1.175 55.532 56.400 0.512 0.000 0.775 272 E CB 1.766 31.755 29.700 0.482 0.000 1.207 272 E HN 0.159 nan 8.360 nan 0.000 0.420 273 M N 1.947 121.793 119.600 0.409 0.000 2.518 273 M HA 0.461 4.930 4.480 -0.019 0.000 0.300 273 M C -1.511 175.018 176.300 0.381 0.000 1.175 273 M CA -0.413 55.066 55.300 0.299 0.000 0.890 273 M CB 1.680 34.382 32.600 0.170 0.000 1.710 273 M HN 0.304 nan 8.290 nan 0.000 0.453 274 L N 0.568 121.980 121.223 0.315 0.000 2.350 274 L HA 0.562 4.891 4.340 -0.019 0.000 0.260 274 L C -0.636 176.413 176.870 0.298 0.000 1.015 274 L CA -0.672 54.365 54.840 0.328 0.000 0.821 274 L CB 1.694 43.859 42.059 0.177 0.000 1.370 274 L HN 0.554 nan 8.230 nan 0.000 0.416 275 D N 0.800 121.370 120.400 0.283 0.000 2.424 275 D HA -0.036 4.592 4.640 -0.019 0.000 0.244 275 D C -0.873 175.574 176.300 0.246 0.000 1.134 275 D CA 0.245 54.372 54.000 0.210 0.000 0.881 275 D CB 1.068 41.962 40.800 0.157 0.000 1.191 275 D HN 0.369 nan 8.370 nan 0.000 0.445 276 W N 4.557 125.909 121.300 0.086 0.000 2.390 276 W HA 0.259 4.907 4.660 -0.019 0.000 0.312 276 W C -2.316 174.246 176.519 0.071 0.000 1.123 276 W CA -1.881 55.529 57.345 0.107 0.000 1.202 276 W CB 1.264 30.800 29.460 0.127 0.000 1.251 276 W HN 0.216 nan 8.180 nan 0.000 0.511 277 P HA 0.116 nan 4.420 nan 0.000 0.275 277 P C -0.420 176.556 177.300 -0.540 0.000 1.227 277 P CA 0.023 62.406 63.100 -1.195 0.000 0.781 277 P CB 1.492 32.662 31.700 -0.884 0.000 0.906 278 V N -0.200 119.415 119.914 -0.499 0.000 2.716 278 V HA 0.476 4.585 4.120 -0.019 0.000 0.304 278 V C 0.284 176.185 176.094 -0.322 0.000 1.053 278 V CA -1.058 61.095 62.300 -0.246 0.000 0.984 278 V CB 1.238 32.941 31.823 -0.201 0.000 1.021 278 V HN 0.519 nan 8.190 nan 0.000 0.467 279 N N 4.467 122.987 118.700 -0.300 0.000 2.401 279 N HA 0.343 5.071 4.740 -0.019 0.000 0.255 279 N C -1.342 173.860 175.510 -0.513 0.000 1.110 279 N CA -2.278 50.563 53.050 -0.348 0.000 0.949 279 N CB 1.314 39.655 38.487 -0.243 0.000 1.110 279 N HN 0.510 nan 8.380 nan 0.000 0.490 280 P HA -0.101 nan 4.420 nan 0.000 0.218 280 P C 0.317 177.243 177.300 -0.624 0.000 1.148 280 P CA 1.029 63.456 63.100 -1.121 0.000 0.822 280 P CB 0.464 30.982 31.700 -1.971 0.000 0.784 281 D N -0.518 119.609 120.400 -0.455 0.000 2.182 281 D HA -0.100 4.529 4.640 -0.019 0.000 0.201 281 D C 2.113 178.277 176.300 -0.226 0.000 0.986 281 D CA 1.092 54.922 54.000 -0.283 0.000 0.847 281 D CB -0.535 40.135 40.800 -0.218 0.000 0.942 281 D HN 0.131 nan 8.370 nan 0.000 0.467 282 S N 0.426 115.980 115.700 -0.242 0.000 2.344 282 S HA -0.119 4.339 4.470 -0.019 0.000 0.217 282 S C 2.229 176.738 174.600 -0.151 0.000 1.033 282 S CA 1.126 59.222 58.200 -0.174 0.000 1.017 282 S CB -0.364 62.737 63.200 -0.165 0.000 0.941 282 S HN 0.450 nan 8.310 nan 0.000 0.430 283 I N 0.236 120.669 120.570 -0.228 0.000 2.226 283 I HA -0.127 4.032 4.170 -0.019 0.000 0.245 283 I C 2.072 178.155 176.117 -0.057 0.000 1.100 283 I CA 1.426 62.643 61.300 -0.139 0.000 1.374 283 I CB -0.678 37.106 38.000 -0.361 0.000 1.057 283 I HN 0.168 nan 8.210 nan 0.000 0.413 284 I N 1.870 122.347 120.570 -0.155 0.000 2.090 284 I HA -0.249 3.910 4.170 -0.019 0.000 0.236 284 I C 2.470 178.541 176.117 -0.078 0.000 1.064 284 I CA 1.631 62.865 61.300 -0.109 0.000 1.324 284 I CB -0.707 37.204 38.000 -0.147 0.000 1.044 284 I HN 0.284 nan 8.210 nan 0.000 0.399 285 N N 1.161 119.805 118.700 -0.093 0.000 2.166 285 N HA -0.126 4.602 4.740 -0.019 0.000 0.186 285 N C 1.871 177.353 175.510 -0.047 0.000 1.019 285 N CA 1.624 54.633 53.050 -0.069 0.000 0.856 285 N CB -0.804 37.637 38.487 -0.077 0.000 0.993 285 N HN 0.458 nan 8.380 nan 0.000 0.426 286 G N 0.529 109.307 108.800 -0.036 0.000 2.448 286 G HA2 -0.226 3.723 3.960 -0.019 0.000 0.219 286 G HA3 -0.226 3.723 3.960 -0.019 0.000 0.219 286 G C 1.640 176.551 174.900 0.017 0.000 1.127 286 G CA 1.256 46.355 45.100 -0.002 0.000 0.766 286 G HN 0.513 nan 8.290 nan 0.000 0.552 287 S N -0.165 115.551 115.700 0.026 0.000 2.481 287 S HA -0.025 4.434 4.470 -0.019 0.000 0.231 287 S C 0.873 175.444 174.600 -0.048 0.000 0.996 287 S CA 0.268 58.472 58.200 0.007 0.000 0.942 287 S CB -0.105 63.098 63.200 0.006 0.000 0.768 287 S HN 0.299 nan 8.310 nan 0.000 0.520 288 D N 2.861 123.234 120.400 -0.045 0.000 2.458 288 D HA 0.054 4.683 4.640 -0.019 0.000 0.243 288 D C -0.421 175.845 176.300 -0.057 0.000 1.146 288 D CA 0.106 54.076 54.000 -0.050 0.000 0.877 288 D CB 0.271 41.047 40.800 -0.039 0.000 1.176 288 D HN 0.196 nan 8.370 nan 0.000 0.461 289 N N 2.970 121.634 118.700 -0.061 0.000 2.441 289 N HA -0.064 4.665 4.740 -0.019 0.000 0.251 289 N C 0.741 176.228 175.510 -0.039 0.000 1.242 289 N CA 0.273 53.285 53.050 -0.063 0.000 0.898 289 N CB 0.465 38.922 38.487 -0.049 0.000 1.100 289 N HN 0.421 nan 8.380 nan 0.000 0.443 290 K N -0.295 120.084 120.400 -0.034 0.000 3.349 290 K HA -0.229 4.080 4.320 -0.019 0.000 0.310 290 K C 0.954 177.543 176.600 -0.018 0.000 1.267 290 K CA 0.666 56.944 56.287 -0.014 0.000 0.920 290 K CB -1.653 30.846 32.500 -0.002 0.000 1.240 290 K HN 0.747 nan 8.250 nan 0.000 0.453 291 I N -1.798 118.754 120.570 -0.029 0.000 2.810 291 I HA 0.022 4.181 4.170 -0.019 0.000 0.262 291 I C 1.980 178.074 176.117 -0.039 0.000 1.131 291 I CA 1.188 62.470 61.300 -0.029 0.000 1.453 291 I CB 0.011 37.994 38.000 -0.027 0.000 1.161 291 I HN 0.089 nan 8.210 nan 0.000 0.444 292 A N 1.445 124.225 122.820 -0.067 0.000 2.019 292 A HA -0.051 4.258 4.320 -0.019 0.000 0.219 292 A C 2.054 179.549 177.584 -0.148 0.000 1.164 292 A CA 1.474 53.435 52.037 -0.126 0.000 0.644 292 A CB -0.680 18.203 19.000 -0.196 0.000 0.805 292 A HN 0.582 nan 8.150 nan 0.000 0.449 293 L N -1.303 119.871 121.223 -0.082 0.000 2.693 293 L HA 0.319 4.647 4.340 -0.019 0.000 0.235 293 L C 1.091 177.985 176.870 0.040 0.000 1.127 293 L CA -0.122 54.712 54.840 -0.009 0.000 0.914 293 L CB -0.153 41.910 42.059 0.007 0.000 1.193 293 L HN 0.326 nan 8.230 nan 0.000 0.502 294 A N 0.889 123.720 122.820 0.019 0.000 2.332 294 A HA 0.660 4.969 4.320 -0.019 0.000 0.258 294 A C 0.427 178.033 177.584 0.035 0.000 1.087 294 A CA -0.094 51.962 52.037 0.032 0.000 0.802 294 A CB 0.425 19.429 19.000 0.006 0.000 1.042 294 A HN 0.201 nan 8.150 nan 0.000 0.489 295 A N 2.151 124.999 122.820 0.046 0.000 2.354 295 A HA 0.579 4.888 4.320 -0.019 0.000 0.281 295 A C 0.205 177.705 177.584 -0.140 0.000 1.174 295 A CA -0.333 51.685 52.037 -0.032 0.000 0.828 295 A CB 0.015 19.039 19.000 0.041 0.000 1.099 295 A HN 0.660 nan 8.150 nan 0.000 0.516 296 R N 2.765 123.155 120.500 -0.184 0.000 2.575 296 R HA 0.446 4.775 4.340 -0.019 0.000 0.293 296 R C -3.190 172.976 176.300 -0.223 0.000 0.983 296 R CA -2.260 53.742 56.100 -0.163 0.000 0.887 296 R CB 1.630 31.881 30.300 -0.083 0.000 1.184 296 R HN 0.398 nan 8.270 nan 0.000 0.445 297 P HA 0.034 nan 4.420 nan 0.000 0.268 297 P C -0.255 176.985 177.300 -0.099 0.000 1.205 297 P CA -0.271 62.716 63.100 -0.189 0.000 0.771 297 P CB 0.609 32.226 31.700 -0.137 0.000 0.858 298 V N -0.032 119.840 119.914 -0.071 0.000 2.715 298 V HA 0.562 4.671 4.120 -0.019 0.000 0.310 298 V C -0.135 176.082 176.094 0.204 0.000 1.054 298 V CA -1.223 61.116 62.300 0.065 0.000 0.928 298 V CB 1.837 33.676 31.823 0.028 0.000 1.007 298 V HN 0.340 nan 8.190 nan 0.000 0.437 299 K N 3.102 123.652 120.400 0.250 0.000 2.248 299 K HA 0.738 5.046 4.320 -0.019 0.000 0.281 299 K C 0.181 176.999 176.600 0.364 0.000 1.054 299 K CA -0.153 56.285 56.287 0.250 0.000 0.903 299 K CB 1.202 33.786 32.500 0.139 0.000 1.077 299 K HN 1.189 nan 8.250 nan 0.000 0.474 300 A N 5.236 128.239 122.820 0.304 0.000 2.477 300 A HA 0.231 4.539 4.320 -0.019 0.000 0.246 300 A C -0.093 177.441 177.584 -0.083 0.000 1.078 300 A CA -0.204 51.798 52.037 -0.058 0.000 0.770 300 A CB -0.127 18.811 19.000 -0.103 0.000 1.011 300 A HN 0.827 nan 8.150 nan 0.000 0.494 301 I N 2.864 123.311 120.570 -0.206 0.000 2.307 301 I HA 0.197 4.356 4.170 -0.019 0.000 0.287 301 I C -0.197 175.820 176.117 -0.166 0.000 1.054 301 I CA 0.133 61.362 61.300 -0.118 0.000 1.218 301 I CB 1.019 38.977 38.000 -0.071 0.000 1.398 301 I HN 0.523 nan 8.210 nan 0.000 0.475 302 T N 6.464 120.956 114.554 -0.103 0.000 2.893 302 T HA 0.404 4.742 4.350 -0.019 0.000 0.324 302 T C -1.745 172.918 174.700 -0.062 0.000 1.082 302 T CA -0.975 61.072 62.100 -0.089 0.000 0.983 302 T CB 0.850 69.684 68.868 -0.056 0.000 1.005 302 T HN 0.432 nan 8.240 nan 0.000 0.475 303 P HA 0.500 nan 4.420 nan 0.000 0.278 303 P C -2.998 174.217 177.300 -0.141 0.000 1.266 303 P CA -2.012 61.033 63.100 -0.092 0.000 0.807 303 P CB -0.102 31.558 31.700 -0.067 0.000 1.094 304 P HA 0.050 nan 4.420 nan 0.000 0.265 304 P C -0.308 176.829 177.300 -0.271 0.000 1.193 304 P CA 0.397 63.296 63.100 -0.335 0.000 0.765 304 P CB -0.122 31.212 31.700 -0.610 0.000 0.823 305 T N 5.618 120.014 114.554 -0.265 0.000 2.834 305 T HA 0.230 4.569 4.350 -0.019 0.000 0.298 305 T C -2.106 172.460 174.700 -0.223 0.000 0.966 305 T CA -1.006 60.966 62.100 -0.213 0.000 1.141 305 T CB -0.282 68.455 68.868 -0.218 0.000 0.905 305 T HN 0.281 nan 8.240 nan 0.000 0.535 306 P HA 0.221 nan 4.420 nan 0.000 0.269 306 P C -0.422 176.801 177.300 -0.129 0.000 1.215 306 P CA -0.527 62.492 63.100 -0.134 0.000 0.780 306 P CB 0.276 31.921 31.700 -0.092 0.000 0.898 307 A N 2.532 125.290 122.820 -0.104 0.000 2.581 307 A HA 0.009 4.317 4.320 -0.019 0.000 0.257 307 A C 0.221 177.745 177.584 -0.099 0.000 1.022 307 A CA 0.297 52.277 52.037 -0.095 0.000 0.812 307 A CB -0.963 17.996 19.000 -0.069 0.000 0.918 307 A HN 0.373 nan 8.150 nan 0.000 0.516 308 V N 5.972 125.817 119.914 -0.115 0.000 2.408 308 V HA 0.115 4.224 4.120 -0.019 0.000 0.267 308 V C 1.569 177.618 176.094 -0.075 0.000 1.047 308 V CA -0.155 62.086 62.300 -0.098 0.000 0.937 308 V CB 0.722 32.471 31.823 -0.123 0.000 0.999 308 V HN 1.046 nan 8.190 nan 0.000 0.472 309 R N 3.521 123.986 120.500 -0.058 0.000 2.120 309 R HA -0.036 4.293 4.340 -0.019 0.000 0.234 309 R C 1.397 177.676 176.300 -0.036 0.000 1.123 309 R CA 1.290 57.358 56.100 -0.055 0.000 0.975 309 R CB -0.034 30.236 30.300 -0.049 0.000 0.866 309 R HN 0.768 nan 8.270 nan 0.000 0.446 310 A N 1.237 124.065 122.820 0.014 0.000 3.077 310 A HA 0.243 4.551 4.320 -0.019 0.000 0.255 310 A C -0.564 177.117 177.584 0.163 0.000 1.728 310 A CA 0.098 52.202 52.037 0.112 0.000 1.383 310 A CB 0.085 19.171 19.000 0.144 0.000 1.097 310 A HN 0.037 nan 8.150 nan 0.000 0.634 311 S N 0.292 116.045 115.700 0.088 0.000 2.570 311 S HA 0.515 4.973 4.470 -0.019 0.000 0.286 311 S C -0.999 173.647 174.600 0.076 0.000 1.099 311 S CA -0.577 57.683 58.200 0.100 0.000 0.913 311 S CB 1.213 64.385 63.200 -0.047 0.000 1.085 311 S HN 0.673 nan 8.310 nan 0.000 0.480 312 W N 4.191 125.490 121.300 -0.000 0.000 2.308 312 W HA 0.553 5.201 4.660 -0.019 0.000 0.311 312 W C -1.822 174.533 176.519 -0.273 0.000 1.088 312 W CA -0.507 56.773 57.345 -0.109 0.000 1.309 312 W CB 0.481 30.005 29.460 0.107 0.000 1.229 312 W HN 0.331 nan 8.180 nan 0.000 0.427 313 V N 7.542 126.977 119.914 -0.797 0.000 2.435 313 V HA 0.417 4.526 4.120 -0.019 0.000 0.290 313 V C -0.066 175.554 176.094 -0.790 0.000 1.030 313 V CA -0.385 61.396 62.300 -0.865 0.000 0.881 313 V CB 1.278 32.093 31.823 -1.680 0.000 0.983 313 V HN 0.651 nan 8.190 nan 0.000 0.445 314 H N 2.425 121.377 119.070 -0.196 0.000 3.014 314 H HA 0.895 5.440 4.556 -0.018 0.000 0.337 314 H C -1.286 174.296 175.328 0.423 0.000 1.320 314 H CA -1.256 54.828 56.048 0.060 0.000 1.128 314 H CB 2.266 32.082 29.762 0.089 0.000 1.862 314 H HN 0.453 nan 8.280 nan 0.000 0.536 315 K N 1.392 121.900 120.400 0.179 0.000 2.561 315 K HA 0.257 4.566 4.320 -0.019 0.000 0.254 315 K C -1.286 175.385 176.600 0.118 0.000 0.942 315 K CA -0.127 56.200 56.287 0.068 0.000 0.818 315 K CB 2.090 34.619 32.500 0.049 0.000 1.306 315 K HN 0.906 nan 8.250 nan 0.000 0.435 316 T N -0.025 114.629 114.554 0.167 0.000 2.899 316 T HA 0.853 5.192 4.350 -0.019 0.000 0.284 316 T C 0.335 175.128 174.700 0.155 0.000 1.004 316 T CA -0.408 61.843 62.100 0.253 0.000 1.043 316 T CB 1.545 70.494 68.868 0.135 0.000 1.013 316 T HN 0.653 nan 8.240 nan 0.000 0.518 317 G N -0.564 108.335 108.800 0.164 0.000 2.742 317 G HA2 0.721 4.670 3.960 -0.019 0.000 0.296 317 G HA3 0.721 4.670 3.960 -0.019 0.000 0.296 317 G C -1.509 173.483 174.900 0.154 0.000 1.436 317 G CA -0.550 44.646 45.100 0.162 0.000 0.928 317 G HN 1.095 nan 8.290 nan 0.000 0.520 318 A N 0.366 123.275 122.820 0.148 0.000 2.556 318 A HA 0.999 5.307 4.320 -0.019 0.000 0.294 318 A C 0.109 177.792 177.584 0.165 0.000 1.091 318 A CA 0.047 52.180 52.037 0.160 0.000 0.704 318 A CB 1.812 20.872 19.000 0.100 0.000 1.300 318 A HN 1.861 nan 8.150 nan 0.000 0.406 319 T N -2.378 112.310 114.554 0.224 0.000 2.883 319 T HA 0.603 4.941 4.350 -0.019 0.000 0.284 319 T C 1.310 176.128 174.700 0.198 0.000 1.041 319 T CA 0.144 62.359 62.100 0.191 0.000 1.007 319 T CB 1.027 70.047 68.868 0.255 0.000 1.220 319 T HN 1.493 nan 8.240 nan 0.000 0.552 320 G N -0.335 108.560 108.800 0.159 0.000 2.475 320 G HA2 0.095 4.044 3.960 -0.019 0.000 0.220 320 G HA3 0.095 4.044 3.960 -0.019 0.000 0.220 320 G C 1.173 176.172 174.900 0.165 0.000 1.125 320 G CA 0.679 45.859 45.100 0.133 0.000 0.755 320 G HN 1.162 nan 8.290 nan 0.000 0.565 321 G N -1.475 107.478 108.800 0.255 0.000 3.192 321 G HA2 0.470 4.418 3.960 -0.019 0.000 0.239 321 G HA3 0.470 4.418 3.960 -0.019 0.000 0.239 321 G C -0.346 174.595 174.900 0.068 0.000 1.084 321 G CA -0.433 44.761 45.100 0.156 0.000 0.784 321 G HN 0.194 nan 8.290 nan 0.000 0.540 322 F N -0.505 119.575 119.950 0.217 0.000 2.599 322 F HA 0.690 5.205 4.527 -0.020 0.000 0.311 322 F C 0.265 176.197 175.800 0.221 0.000 1.076 322 F CA -1.176 56.989 58.000 0.275 0.000 0.937 322 F CB 2.423 41.612 39.000 0.315 0.000 1.282 322 F HN 0.003 nan 8.300 nan 0.000 0.460 323 G N 0.901 109.961 108.800 0.432 0.000 2.723 323 G HA2 0.590 4.539 3.960 -0.019 0.000 0.295 323 G HA3 0.590 4.539 3.960 -0.019 0.000 0.295 323 G C -1.561 173.495 174.900 0.260 0.000 1.464 323 G CA -0.571 44.666 45.100 0.228 0.000 1.012 323 G HN 0.559 nan 8.290 nan 0.000 0.522 324 S N 0.211 116.040 115.700 0.215 0.000 2.599 324 S HA 0.800 5.259 4.470 -0.019 0.000 0.294 324 S C -1.726 173.053 174.600 0.297 0.000 1.094 324 S CA -0.630 57.717 58.200 0.245 0.000 0.931 324 S CB 2.040 65.383 63.200 0.238 0.000 1.093 324 S HN 0.677 nan 8.310 nan 0.000 0.488 325 Y N 0.554 120.950 120.300 0.159 0.000 2.480 325 Y HA 0.579 5.118 4.550 -0.019 0.000 0.329 325 Y C -1.863 174.176 175.900 0.231 0.000 1.127 325 Y CA -0.675 57.534 58.100 0.182 0.000 1.037 325 Y CB 0.982 39.550 38.460 0.180 0.000 1.320 325 Y HN 0.482 nan 8.280 nan 0.000 0.446 326 V N 4.430 124.164 119.914 -0.299 0.000 2.709 326 V HA 0.986 5.095 4.120 -0.019 0.000 0.308 326 V C -0.806 175.029 176.094 -0.430 0.000 1.062 326 V CA -0.324 61.886 62.300 -0.148 0.000 0.901 326 V CB 1.502 33.479 31.823 0.257 0.000 1.003 326 V HN 0.995 nan 8.190 nan 0.000 0.425 327 A N 4.460 127.075 122.820 -0.341 0.000 2.520 327 A HA 1.025 5.333 4.320 -0.019 0.000 0.298 327 A C -1.293 176.023 177.584 -0.448 0.000 1.051 327 A CA -0.504 51.187 52.037 -0.577 0.000 0.690 327 A CB 1.779 20.307 19.000 -0.787 0.000 1.281 327 A HN 1.459 nan 8.150 nan 0.000 0.402 328 F N -0.686 118.804 119.950 -0.768 0.000 2.668 328 F HA 0.834 5.349 4.527 -0.019 0.000 0.309 328 F C -1.437 173.985 175.800 -0.629 0.000 1.117 328 F CA -1.281 56.343 58.000 -0.627 0.000 0.951 328 F CB 1.267 39.966 39.000 -0.502 0.000 1.323 328 F HN 0.296 nan 8.300 nan 0.000 0.451 329 I N 2.468 122.831 120.570 -0.346 0.000 2.495 329 I HA 0.329 4.488 4.170 -0.019 0.000 0.277 329 I C -2.144 173.843 176.117 -0.217 0.000 1.045 329 I CA -1.823 59.230 61.300 -0.412 0.000 1.135 329 I CB 1.779 39.370 38.000 -0.681 0.000 1.241 329 I HN 0.375 nan 8.210 nan 0.000 0.469 330 P HA -0.248 nan 4.420 nan 0.000 0.216 330 P C 1.491 178.722 177.300 -0.114 0.000 1.157 330 P CA 1.323 64.380 63.100 -0.072 0.000 0.880 330 P CB 0.282 31.950 31.700 -0.054 0.000 0.791 331 E N -0.047 120.082 120.200 -0.119 0.000 2.171 331 E HA -0.230 4.108 4.350 -0.019 0.000 0.197 331 E C 1.108 177.641 176.600 -0.112 0.000 0.997 331 E CA 1.268 57.613 56.400 -0.092 0.000 0.810 331 E CB -0.176 29.495 29.700 -0.048 0.000 0.738 331 E HN 0.082 nan 8.360 nan 0.000 0.467 332 K N 0.158 120.454 120.400 -0.172 0.000 2.358 332 K HA 0.060 4.368 4.320 -0.019 0.000 0.197 332 K C -0.291 176.200 176.600 -0.181 0.000 1.025 332 K CA 0.422 56.606 56.287 -0.171 0.000 1.104 332 K CB 0.578 32.945 32.500 -0.223 0.000 0.855 332 K HN 0.215 nan 8.250 nan 0.000 0.531 333 E N 0.764 120.863 120.200 -0.168 0.000 2.476 333 E HA -0.228 4.111 4.350 -0.019 0.000 0.251 333 E C -0.648 175.853 176.600 -0.165 0.000 1.130 333 E CA 0.232 56.532 56.400 -0.166 0.000 0.736 333 E CB -1.552 28.047 29.700 -0.169 0.000 1.298 333 E HN 0.038 nan 8.360 nan 0.000 0.400 334 L N -0.152 120.976 121.223 -0.158 0.000 2.385 334 L HA 0.801 5.130 4.340 -0.019 0.000 0.273 334 L C 0.167 176.967 176.870 -0.117 0.000 0.990 334 L CA 0.250 55.017 54.840 -0.121 0.000 0.821 334 L CB 2.023 43.993 42.059 -0.148 0.000 1.279 334 L HN 0.105 nan 8.230 nan 0.000 0.412 335 G N 4.147 112.909 108.800 -0.062 0.000 2.608 335 G HA2 0.623 4.572 3.960 -0.019 0.000 0.291 335 G HA3 0.623 4.572 3.960 -0.019 0.000 0.291 335 G C -2.170 172.729 174.900 -0.002 0.000 1.425 335 G CA -0.465 44.598 45.100 -0.061 0.000 0.787 335 G HN 0.746 nan 8.290 nan 0.000 0.484 336 I N -0.317 120.257 120.570 0.007 0.000 2.752 336 I HA 0.615 4.774 4.170 -0.019 0.000 0.295 336 I C -1.335 174.845 176.117 0.104 0.000 1.219 336 I CA -0.978 60.372 61.300 0.083 0.000 1.030 336 I CB 2.307 40.383 38.000 0.127 0.000 1.259 336 I HN 0.374 nan 8.210 nan 0.000 0.423 337 V N 7.139 127.149 119.914 0.160 0.000 2.540 337 V HA 0.523 4.632 4.120 -0.019 0.000 0.302 337 V C -0.448 175.776 176.094 0.217 0.000 1.035 337 V CA -0.470 61.941 62.300 0.186 0.000 0.873 337 V CB 1.790 33.733 31.823 0.201 0.000 0.992 337 V HN 0.631 nan 8.190 nan 0.000 0.428 338 M N 6.190 125.931 119.600 0.236 0.000 2.134 338 M HA 0.603 5.072 4.480 -0.019 0.000 0.310 338 M C -1.256 175.141 176.300 0.162 0.000 0.966 338 M CA -0.139 55.299 55.300 0.230 0.000 0.922 338 M CB 1.695 34.479 32.600 0.306 0.000 1.537 338 M HN 0.385 nan 8.290 nan 0.000 0.424 339 L N 2.941 124.158 121.223 -0.009 0.000 2.333 339 L HA 0.988 5.317 4.340 -0.019 0.000 0.280 339 L C -0.360 176.319 176.870 -0.319 0.000 1.004 339 L CA -0.731 53.943 54.840 -0.277 0.000 0.820 339 L CB 1.726 43.302 42.059 -0.805 0.000 1.247 339 L HN 0.798 nan 8.230 nan 0.000 0.416 340 A N 1.996 124.886 122.820 0.116 0.000 2.475 340 A HA 0.587 4.896 4.320 -0.019 0.000 0.301 340 A C -0.409 177.524 177.584 0.580 0.000 1.059 340 A CA -0.758 51.506 52.037 0.378 0.000 0.710 340 A CB 1.323 20.559 19.000 0.394 0.000 1.288 340 A HN 0.755 nan 8.150 nan 0.000 0.408 341 N N 1.242 120.216 118.700 0.457 0.000 2.575 341 N HA 0.163 4.891 4.740 -0.019 0.000 0.275 341 N C -0.447 175.050 175.510 -0.022 0.000 1.202 341 N CA -0.076 52.909 53.050 -0.108 0.000 0.945 341 N CB 0.281 38.666 38.487 -0.169 0.000 1.247 341 N HN 0.595 nan 8.380 nan 0.000 0.510 342 K N 0.210 120.698 120.400 0.147 0.000 2.523 342 K HA 0.216 4.524 4.320 -0.019 0.000 0.257 342 K C -1.544 175.242 176.600 0.309 0.000 0.932 342 K CA -0.698 55.702 56.287 0.189 0.000 0.812 342 K CB 1.365 33.977 32.500 0.185 0.000 1.326 342 K HN -0.040 nan 8.250 nan 0.000 0.433 343 N N 4.009 122.849 118.700 0.234 0.000 2.448 343 N HA 0.094 4.823 4.740 -0.019 0.000 0.250 343 N C -1.411 174.217 175.510 0.197 0.000 1.136 343 N CA 0.052 53.217 53.050 0.190 0.000 0.953 343 N CB -0.176 38.396 38.487 0.142 0.000 1.251 343 N HN 0.453 nan 8.380 nan 0.000 0.502 344 Y N 1.458 121.806 120.300 0.081 0.000 2.567 344 Y HA 0.781 5.319 4.550 -0.020 0.000 0.333 344 Y C -2.547 173.377 175.900 0.041 0.000 1.106 344 Y CA -3.072 55.059 58.100 0.052 0.000 1.157 344 Y CB 0.004 38.490 38.460 0.043 0.000 1.277 344 Y HN 0.272 nan 8.280 nan 0.000 0.490 345 P HA 0.079 nan 4.420 nan 0.000 0.268 345 P C -0.001 177.204 177.300 -0.159 0.000 1.204 345 P CA 0.121 63.193 63.100 -0.048 0.000 0.768 345 P CB 0.760 32.478 31.700 0.030 0.000 0.842 346 N N 4.341 122.941 118.700 -0.165 0.000 2.060 346 N HA -0.159 4.570 4.740 -0.019 0.000 0.195 346 N C -0.886 174.532 175.510 -0.154 0.000 1.028 346 N CA 1.938 54.876 53.050 -0.186 0.000 0.861 346 N CB -1.923 36.487 38.487 -0.129 0.000 1.029 346 N HN 0.454 nan 8.380 nan 0.000 0.428 347 P HA -0.064 nan 4.420 nan 0.000 0.216 347 P C 1.060 178.345 177.300 -0.026 0.000 1.150 347 P CA 1.562 64.626 63.100 -0.059 0.000 0.837 347 P CB -0.085 31.593 31.700 -0.036 0.000 0.786 348 A N -0.103 122.733 122.820 0.026 0.000 1.933 348 A HA -0.210 4.099 4.320 -0.019 0.000 0.218 348 A C 2.229 179.899 177.584 0.144 0.000 1.175 348 A CA 1.412 53.519 52.037 0.116 0.000 0.628 348 A CB -0.968 18.176 19.000 0.240 0.000 0.814 348 A HN 0.089 nan 8.150 nan 0.000 0.444 349 R N -0.661 119.877 120.500 0.064 0.000 2.070 349 R HA -0.084 4.245 4.340 -0.019 0.000 0.233 349 R C 2.011 178.225 176.300 -0.142 0.000 1.137 349 R CA 1.593 57.693 56.100 -0.001 0.000 0.945 349 R CB -0.660 29.505 30.300 -0.225 0.000 0.845 349 R HN 0.379 nan 8.270 nan 0.000 0.430 350 V N 1.448 121.177 119.914 -0.310 0.000 2.427 350 V HA -0.209 3.900 4.120 -0.019 0.000 0.248 350 V C 1.951 178.100 176.094 0.092 0.000 1.051 350 V CA 1.871 64.031 62.300 -0.234 0.000 1.048 350 V CB -0.512 31.204 31.823 -0.178 0.000 0.666 350 V HN 0.285 nan 8.190 nan 0.000 0.456 351 D N 0.665 121.102 120.400 0.062 0.000 2.097 351 D HA -0.157 4.472 4.640 -0.019 0.000 0.195 351 D C 2.176 178.598 176.300 0.204 0.000 0.989 351 D CA 1.762 55.839 54.000 0.128 0.000 0.827 351 D CB -0.100 40.740 40.800 0.068 0.000 0.966 351 D HN 0.361 nan 8.370 nan 0.000 0.456 352 A N 0.626 123.543 122.820 0.161 0.000 1.902 352 A HA 0.011 4.320 4.320 -0.019 0.000 0.217 352 A C 2.400 180.117 177.584 0.223 0.000 1.181 352 A CA 2.433 54.563 52.037 0.155 0.000 0.623 352 A CB -0.966 18.099 19.000 0.108 0.000 0.818 352 A HN 0.308 nan 8.150 nan 0.000 0.443 353 A N -1.650 121.363 122.820 0.321 0.000 1.877 353 A HA -0.186 4.123 4.320 -0.019 0.000 0.216 353 A C 2.011 179.916 177.584 0.535 0.000 1.186 353 A CA 1.598 53.917 52.037 0.470 0.000 0.620 353 A CB -0.922 18.541 19.000 0.772 0.000 0.822 353 A HN 0.823 nan 8.150 nan 0.000 0.443 354 W N 0.353 121.877 121.300 0.373 0.000 2.381 354 W HA -0.164 4.484 4.660 -0.019 0.000 0.301 354 W C 2.451 179.093 176.519 0.206 0.000 1.205 354 W CA 1.906 59.422 57.345 0.285 0.000 1.285 354 W CB -0.263 29.220 29.460 0.038 0.000 1.133 354 W HN 0.500 nan 8.180 nan 0.000 0.521 355 Q N 0.095 120.064 119.800 0.281 0.000 2.077 355 Q HA -0.266 4.062 4.340 -0.019 0.000 0.206 355 Q C 2.144 178.124 176.000 -0.034 0.000 0.989 355 Q CA 2.695 58.557 55.803 0.098 0.000 0.853 355 Q CB -0.522 28.299 28.738 0.138 0.000 0.907 355 Q HN 0.392 nan 8.270 nan 0.000 0.418 356 I N 0.165 120.754 120.570 0.032 0.000 2.163 356 I HA -0.296 3.863 4.170 -0.019 0.000 0.240 356 I C 2.204 178.311 176.117 -0.018 0.000 1.081 356 I CA 0.883 62.185 61.300 0.003 0.000 1.353 356 I CB -0.195 37.827 38.000 0.038 0.000 1.054 356 I HN 0.258 nan 8.210 nan 0.000 0.407 357 L N 0.300 121.538 121.223 0.026 0.000 2.056 357 L HA -0.197 4.132 4.340 -0.019 0.000 0.207 357 L C 2.353 179.177 176.870 -0.077 0.000 1.078 357 L CA 1.307 56.159 54.840 0.020 0.000 0.749 357 L CB -0.837 41.304 42.059 0.136 0.000 0.901 357 L HN 0.332 nan 8.230 nan 0.000 0.433 358 N N 0.754 119.260 118.700 -0.323 0.000 2.104 358 N HA -0.200 4.529 4.740 -0.019 0.000 0.190 358 N C 1.793 177.177 175.510 -0.210 0.000 1.024 358 N CA 1.780 54.555 53.050 -0.459 0.000 0.853 358 N CB -0.069 37.620 38.487 -1.331 0.000 1.008 358 N HN 0.282 nan 8.380 nan 0.000 0.424 359 A N 0.156 122.869 122.820 -0.179 0.000 1.933 359 A HA -0.042 4.266 4.320 -0.019 0.000 0.218 359 A C 2.208 179.770 177.584 -0.035 0.000 1.175 359 A CA 1.124 53.108 52.037 -0.089 0.000 0.628 359 A CB -0.623 18.330 19.000 -0.079 0.000 0.814 359 A HN 0.385 nan 8.150 nan 0.000 0.444 360 L N -0.509 120.707 121.223 -0.011 0.000 2.509 360 L HA 0.020 4.349 4.340 -0.019 0.000 0.222 360 L C 1.746 178.706 176.870 0.150 0.000 1.123 360 L CA -0.088 54.791 54.840 0.067 0.000 0.856 360 L CB -0.248 41.864 42.059 0.089 0.000 0.985 360 L HN 0.581 nan 8.230 nan 0.000 0.456 361 Q N 0.000 119.852 119.800 0.087 0.000 2.315 361 Q HA 0.000 4.329 4.340 -0.019 0.000 0.214 361 Q CA 0.000 55.866 55.803 0.105 0.000 1.022 361 Q CB 0.000 28.846 28.738 0.180 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481