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 3fkw_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSRTFTGVL 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 IXXXXXKIAL 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 0.000 177.505 177.584 -0.132 0.000 1.274 4 A CA 0.000 51.972 52.037 -0.109 0.000 0.836 4 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 5 P HA 0.159 nan 4.420 nan 0.000 0.265 5 P C 0.784 178.006 177.300 -0.130 0.000 1.187 5 P CA 0.024 63.014 63.100 -0.182 0.000 0.766 5 P CB 0.540 32.077 31.700 -0.271 0.000 0.820 6 Q N 1.429 121.188 119.800 -0.069 0.000 2.181 6 Q HA -0.281 4.048 4.340 -0.018 0.000 0.205 6 Q C 1.940 177.912 176.000 -0.047 0.000 0.980 6 Q CA 1.488 57.273 55.803 -0.031 0.000 0.862 6 Q CB -0.025 28.703 28.738 -0.017 0.000 0.905 6 Q HN 0.511 nan 8.270 nan 0.000 0.429 7 Q N 0.145 119.888 119.800 -0.094 0.000 2.030 7 Q HA -0.204 4.125 4.340 -0.018 0.000 0.204 7 Q C 2.030 177.947 176.000 -0.138 0.000 0.986 7 Q CA 1.719 57.455 55.803 -0.112 0.000 0.843 7 Q CB -0.132 28.517 28.738 -0.147 0.000 0.904 7 Q HN 0.510 nan 8.270 nan 0.000 0.420 8 I N 0.757 121.197 120.570 -0.217 0.000 2.179 8 I HA -0.288 3.871 4.170 -0.018 0.000 0.242 8 I C 2.311 178.387 176.117 -0.068 0.000 1.088 8 I CA 1.366 62.544 61.300 -0.204 0.000 1.357 8 I CB -0.507 37.291 38.000 -0.338 0.000 1.051 8 I HN 0.341 nan 8.210 nan 0.000 0.409 9 N N 1.149 119.885 118.700 0.059 0.000 2.037 9 N HA -0.263 4.466 4.740 -0.018 0.000 0.196 9 N C 1.502 177.106 175.510 0.158 0.000 1.034 9 N CA 2.221 55.411 53.050 0.233 0.000 0.861 9 N CB -0.045 38.590 38.487 0.247 0.000 1.039 9 N HN 0.219 nan 8.380 nan 0.000 0.427 10 D N -0.220 120.224 120.400 0.073 0.000 2.097 10 D HA -0.118 4.511 4.640 -0.018 0.000 0.197 10 D C 1.920 178.235 176.300 0.024 0.000 0.984 10 D CA 0.652 54.690 54.000 0.063 0.000 0.826 10 D CB -0.420 40.397 40.800 0.028 0.000 0.973 10 D HN 0.353 nan 8.370 nan 0.000 0.460 11 I N 0.600 121.150 120.570 -0.033 0.000 2.315 11 I HA -0.206 3.953 4.170 -0.018 0.000 0.248 11 I C 2.123 178.190 176.117 -0.084 0.000 1.117 11 I CA 0.861 62.133 61.300 -0.047 0.000 1.404 11 I CB -0.091 37.876 38.000 -0.055 0.000 1.071 11 I HN -0.194 nan 8.210 nan 0.000 0.419 12 V N 0.632 120.428 119.914 -0.195 0.000 2.261 12 V HA -0.319 3.790 4.120 -0.018 0.000 0.246 12 V C 2.573 178.530 176.094 -0.227 0.000 1.047 12 V CA 2.199 64.291 62.300 -0.346 0.000 1.015 12 V CB -1.073 30.201 31.823 -0.915 0.000 0.642 12 V HN 0.466 nan 8.190 nan 0.000 0.446 13 H N 0.844 119.878 119.070 -0.060 0.000 2.387 13 H HA -0.123 4.422 4.556 -0.019 0.000 0.299 13 H C 2.496 177.844 175.328 0.034 0.000 1.090 13 H CA 1.967 58.075 56.048 0.099 0.000 1.332 13 H CB -0.140 29.706 29.762 0.141 0.000 1.386 13 H HN 0.498 nan 8.280 nan 0.000 0.516 14 R N 0.497 121.064 120.500 0.112 0.000 2.235 14 R HA -0.025 4.304 4.340 -0.018 0.000 0.213 14 R C 1.390 177.698 176.300 0.014 0.000 1.059 14 R CA 1.415 57.550 56.100 0.059 0.000 0.997 14 R CB -0.228 30.099 30.300 0.046 0.000 0.884 14 R HN 0.030 nan 8.270 nan 0.000 0.462 15 T N 1.136 115.680 114.554 -0.017 0.000 2.953 15 T HA 0.170 4.509 4.350 -0.018 0.000 0.247 15 T C 1.832 176.472 174.700 -0.100 0.000 1.029 15 T CA 0.422 62.502 62.100 -0.034 0.000 1.144 15 T CB 0.150 69.008 68.868 -0.017 0.000 0.870 15 T HN 0.045 nan 8.240 nan 0.000 0.446 16 I N 1.814 122.272 120.570 -0.187 0.000 2.480 16 I HA -0.038 4.121 4.170 -0.018 0.000 0.251 16 I C 2.556 178.401 176.117 -0.453 0.000 1.124 16 I CA 1.133 62.194 61.300 -0.399 0.000 1.444 16 I CB -1.738 35.831 38.000 -0.719 0.000 1.098 16 I HN 0.231 nan 8.210 nan 0.000 0.428 17 T N 2.599 116.983 114.554 -0.282 0.000 2.607 17 T HA -0.127 4.212 4.350 -0.018 0.000 0.267 17 T C -0.251 174.362 174.700 -0.145 0.000 1.049 17 T CA 1.971 63.967 62.100 -0.174 0.000 1.162 17 T CB -1.492 67.396 68.868 0.033 0.000 0.863 17 T HN 0.226 nan 8.240 nan 0.000 0.424 18 P HA 0.003 nan 4.420 nan 0.000 0.218 18 P C 1.626 178.862 177.300 -0.107 0.000 1.149 18 P CA 0.492 63.547 63.100 -0.074 0.000 0.817 18 P CB -0.169 31.507 31.700 -0.040 0.000 0.785 19 L N -0.625 120.509 121.223 -0.150 0.000 2.017 19 L HA -0.138 4.191 4.340 -0.018 0.000 0.208 19 L C 2.186 178.910 176.870 -0.243 0.000 1.073 19 L CA 1.803 56.536 54.840 -0.178 0.000 0.745 19 L CB -1.149 40.793 42.059 -0.196 0.000 0.894 19 L HN -0.144 nan 8.230 nan 0.000 0.432 20 I N -0.434 119.963 120.570 -0.289 0.000 2.208 20 I HA -0.280 3.879 4.170 -0.018 0.000 0.245 20 I C 2.505 178.524 176.117 -0.162 0.000 1.097 20 I CA 1.519 62.659 61.300 -0.267 0.000 1.363 20 I CB -0.317 37.499 38.000 -0.308 0.000 1.051 20 I HN 0.402 nan 8.210 nan 0.000 0.413 21 E N 1.208 121.334 120.200 -0.123 0.000 2.051 21 E HA -0.262 4.077 4.350 -0.018 0.000 0.192 21 E C 2.124 178.685 176.600 -0.065 0.000 0.991 21 E CA 1.696 58.053 56.400 -0.071 0.000 0.799 21 E CB -0.170 29.502 29.700 -0.047 0.000 0.748 21 E HN 0.426 nan 8.360 nan 0.000 0.449 22 Q N -0.737 119.020 119.800 -0.071 0.000 2.084 22 Q HA -0.090 4.239 4.340 -0.018 0.000 0.202 22 Q C 1.934 177.904 176.000 -0.050 0.000 0.978 22 Q CA 1.522 57.295 55.803 -0.050 0.000 0.844 22 Q CB 0.062 28.775 28.738 -0.041 0.000 0.898 22 Q HN 0.279 nan 8.270 nan 0.000 0.426 23 Q N 0.099 119.843 119.800 -0.094 0.000 2.360 23 Q HA 0.058 4.387 4.340 -0.018 0.000 0.202 23 Q C -0.347 175.608 176.000 -0.074 0.000 0.915 23 Q CA 0.195 55.946 55.803 -0.087 0.000 0.943 23 Q CB 0.683 29.293 28.738 -0.214 0.000 1.064 23 Q HN 0.242 nan 8.270 nan 0.000 0.511 24 K N 0.755 121.110 120.400 -0.075 0.000 3.148 24 K HA -0.187 4.122 4.320 -0.018 0.000 0.267 24 K C -0.428 176.139 176.600 -0.055 0.000 0.996 24 K CA 0.447 56.701 56.287 -0.054 0.000 0.737 24 K CB -2.189 30.293 32.500 -0.030 0.000 1.308 24 K HN 0.321 nan 8.250 nan 0.000 0.470 25 I N 1.268 121.782 120.570 -0.094 0.000 2.452 25 I HA 0.004 4.163 4.170 -0.018 0.000 0.287 25 I C -0.862 175.255 176.117 0.001 0.000 1.079 25 I CA -1.974 59.287 61.300 -0.066 0.000 1.387 25 I CB 0.778 38.672 38.000 -0.177 0.000 1.404 25 I HN -0.006 nan 8.210 nan 0.000 0.522 26 P HA -0.025 nan 4.420 nan 0.000 0.217 26 P C 0.362 177.769 177.300 0.177 0.000 1.150 26 P CA 0.551 63.668 63.100 0.029 0.000 0.832 26 P CB 0.290 31.907 31.700 -0.139 0.000 0.787 27 G N -1.384 107.558 108.800 0.237 0.000 2.733 27 G HA2 0.662 4.611 3.960 -0.018 0.000 0.297 27 G HA3 0.662 4.611 3.960 -0.018 0.000 0.297 27 G C -1.944 173.212 174.900 0.428 0.000 1.422 27 G CA -0.350 44.957 45.100 0.345 0.000 0.942 27 G HN 0.029 nan 8.290 nan 0.000 0.510 28 M N 1.315 121.200 119.600 0.475 0.000 2.413 28 M HA 0.731 5.200 4.480 -0.018 0.000 0.287 28 M C -1.312 175.308 176.300 0.533 0.000 1.186 28 M CA -0.485 55.062 55.300 0.411 0.000 0.927 28 M CB 2.295 35.027 32.600 0.221 0.000 1.715 28 M HN 1.032 nan 8.290 nan 0.000 0.478 29 A N 3.407 126.397 122.820 0.285 0.000 2.371 29 A HA 0.881 5.190 4.320 -0.018 0.000 0.311 29 A C -1.705 176.070 177.584 0.317 0.000 1.068 29 A CA -0.631 51.603 52.037 0.328 0.000 0.744 29 A CB 1.708 20.851 19.000 0.239 0.000 1.239 29 A HN 0.623 nan 8.150 nan 0.000 0.435 30 V N 0.943 121.143 119.914 0.477 0.000 2.656 30 V HA 0.788 4.897 4.120 -0.018 0.000 0.307 30 V C 0.150 176.530 176.094 0.476 0.000 1.051 30 V CA -0.274 62.293 62.300 0.446 0.000 0.893 30 V CB 1.813 33.933 31.823 0.495 0.000 0.999 30 V HN 1.372 nan 8.190 nan 0.000 0.426 31 A N 3.954 126.995 122.820 0.369 0.000 2.343 31 A HA 0.873 5.182 4.320 -0.018 0.000 0.316 31 A C -1.009 176.714 177.584 0.232 0.000 1.104 31 A CA -0.550 51.668 52.037 0.302 0.000 0.768 31 A CB 1.662 20.831 19.000 0.281 0.000 1.213 31 A HN 0.654 nan 8.150 nan 0.000 0.456 32 V N 3.430 123.490 119.914 0.242 0.000 2.417 32 V HA 0.357 4.466 4.120 -0.018 0.000 0.291 32 V C -0.722 175.476 176.094 0.173 0.000 1.024 32 V CA -0.270 62.159 62.300 0.215 0.000 0.861 32 V CB 1.315 33.298 31.823 0.266 0.000 0.985 32 V HN 0.715 nan 8.190 nan 0.000 0.436 33 I N 5.833 126.468 120.570 0.108 0.000 2.312 33 I HA 0.381 4.540 4.170 -0.018 0.000 0.290 33 I C -0.637 175.578 176.117 0.162 0.000 1.008 33 I CA -0.147 61.191 61.300 0.063 0.000 1.226 33 I CB 0.695 38.668 38.000 -0.044 0.000 1.371 33 I HN 0.607 nan 8.210 nan 0.000 0.468 34 Y N 5.168 125.526 120.300 0.097 0.000 2.373 34 Y HA 0.325 4.864 4.550 -0.018 0.000 0.336 34 Y C 0.263 176.210 175.900 0.078 0.000 0.979 34 Y CA -0.748 57.412 58.100 0.100 0.000 1.080 34 Y CB 1.249 39.805 38.460 0.161 0.000 1.190 34 Y HN 0.668 nan 8.280 nan 0.000 0.446 35 Q N 4.586 124.093 119.800 -0.489 0.000 2.408 35 Q HA -0.299 4.030 4.340 -0.018 0.000 0.290 35 Q C 1.140 177.048 176.000 -0.154 0.000 1.221 35 Q CA 1.290 56.880 55.803 -0.355 0.000 0.895 35 Q CB -1.578 26.912 28.738 -0.413 0.000 1.241 35 Q HN 1.341 nan 8.270 nan 0.000 0.494 36 G N -0.849 107.878 108.800 -0.122 0.000 2.253 36 G HA2 -0.337 3.612 3.960 -0.018 0.000 0.251 36 G HA3 -0.337 3.612 3.960 -0.018 0.000 0.251 36 G C 0.068 174.907 174.900 -0.102 0.000 0.998 36 G CA 0.537 45.572 45.100 -0.108 0.000 0.621 36 G HN 0.312 nan 8.290 nan 0.000 0.524 37 K N 1.836 122.187 120.400 -0.081 0.000 2.130 37 K HA 0.532 4.841 4.320 -0.018 0.000 0.268 37 K C -2.607 173.762 176.600 -0.385 0.000 0.983 37 K CA -1.826 54.335 56.287 -0.210 0.000 0.893 37 K CB 2.418 34.789 32.500 -0.215 0.000 1.066 37 K HN 0.117 nan 8.250 nan 0.000 0.450 38 P HA 0.205 nan 4.420 nan 0.000 0.286 38 P C -1.495 175.101 177.300 -1.173 0.000 1.261 38 P CA -0.418 62.282 63.100 -0.667 0.000 0.821 38 P CB 0.585 31.953 31.700 -0.554 0.000 1.013 39 Y N 0.916 120.887 120.300 -0.548 0.000 2.406 39 Y HA 0.445 4.983 4.550 -0.019 0.000 0.340 39 Y C -0.087 175.424 175.900 -0.649 0.000 0.975 39 Y CA -0.498 57.277 58.100 -0.540 0.000 1.056 39 Y CB 1.775 40.121 38.460 -0.189 0.000 1.210 39 Y HN 0.289 nan 8.280 nan 0.000 0.448 40 Y N 2.524 122.625 120.300 -0.331 0.000 2.446 40 Y HA 0.728 5.267 4.550 -0.018 0.000 0.338 40 Y C -0.962 174.485 175.900 -0.754 0.000 1.055 40 Y CA -1.221 56.695 58.100 -0.307 0.000 1.101 40 Y CB 1.653 40.013 38.460 -0.167 0.000 1.221 40 Y HN 0.403 nan 8.280 nan 0.000 0.460 41 F N 0.147 120.151 119.950 0.090 0.000 2.596 41 F HA 0.589 5.105 4.527 -0.019 0.000 0.311 41 F C -0.549 175.037 175.800 -0.357 0.000 1.116 41 F CA -0.921 56.917 58.000 -0.269 0.000 0.957 41 F CB 2.500 41.281 39.000 -0.366 0.000 1.250 41 F HN 0.380 nan 8.300 nan 0.000 0.444 42 T N -1.327 112.950 114.554 -0.461 0.000 2.912 42 T HA 0.647 4.986 4.350 -0.018 0.000 0.299 42 T C -1.568 172.909 174.700 -0.371 0.000 1.052 42 T CA -0.786 61.204 62.100 -0.183 0.000 0.996 42 T CB 1.790 70.652 68.868 -0.010 0.000 1.070 42 T HN 0.602 nan 8.240 nan 0.000 0.465 43 W N 0.542 121.930 121.300 0.147 0.000 3.032 43 W HA 0.520 5.168 4.660 -0.019 0.000 0.335 43 W C 0.834 177.391 176.519 0.063 0.000 1.154 43 W CA -0.273 57.134 57.345 0.103 0.000 1.204 43 W CB 1.804 31.330 29.460 0.110 0.000 1.416 43 W HN 1.385 nan 8.180 nan 0.000 0.521 44 G N 1.367 110.289 108.800 0.202 0.000 2.539 44 G HA2 -0.310 3.639 3.960 -0.018 0.000 0.256 44 G HA3 -0.310 3.639 3.960 -0.018 0.000 0.256 44 G C -1.719 173.060 174.900 -0.202 0.000 1.233 44 G CA -0.176 44.972 45.100 0.080 0.000 0.936 44 G HN 0.497 nan 8.290 nan 0.000 0.571 45 Y N 0.432 120.824 120.300 0.154 0.000 2.364 45 Y HA 0.606 5.146 4.550 -0.016 0.000 0.340 45 Y C 1.327 177.332 175.900 0.176 0.000 0.975 45 Y CA 0.173 58.351 58.100 0.131 0.000 1.089 45 Y CB 1.951 40.447 38.460 0.060 0.000 1.192 45 Y HN 0.839 nan 8.280 nan 0.000 0.454 46 A N 1.282 124.263 122.820 0.268 0.000 1.970 46 A HA -0.024 4.285 4.320 -0.018 0.000 0.216 46 A C 0.221 178.034 177.584 0.381 0.000 1.170 46 A CA 1.434 53.613 52.037 0.237 0.000 0.645 46 A CB 0.058 19.130 19.000 0.120 0.000 0.816 46 A HN 0.638 nan 8.150 nan 0.000 0.447 47 D N -0.825 119.823 120.400 0.413 0.000 2.479 47 D HA 0.308 4.937 4.640 -0.018 0.000 0.246 47 D C 0.654 177.138 176.300 0.306 0.000 1.336 47 D CA -0.545 53.722 54.000 0.445 0.000 0.967 47 D CB 0.651 41.700 40.800 0.414 0.000 1.275 47 D HN -0.045 nan 8.370 nan 0.000 0.577 48 I N 2.455 123.142 120.570 0.195 0.000 2.142 48 I HA -0.193 3.966 4.170 -0.018 0.000 0.240 48 I C 2.378 178.433 176.117 -0.104 0.000 1.078 48 I CA 1.235 62.467 61.300 -0.113 0.000 1.343 48 I CB -1.294 36.531 38.000 -0.292 0.000 1.046 48 I HN 0.502 nan 8.210 nan 0.000 0.405 49 A N 0.652 123.452 122.820 -0.033 0.000 1.908 49 A HA -0.205 4.104 4.320 -0.018 0.000 0.218 49 A C 2.214 179.784 177.584 -0.023 0.000 1.181 49 A CA 1.577 53.580 52.037 -0.057 0.000 0.627 49 A CB -0.475 18.474 19.000 -0.085 0.000 0.818 49 A HN 0.397 nan 8.150 nan 0.000 0.445 50 K N -0.949 119.472 120.400 0.035 0.000 2.404 50 K HA 0.109 4.418 4.320 -0.018 0.000 0.194 50 K C -0.370 176.294 176.600 0.108 0.000 1.023 50 K CA 0.205 56.533 56.287 0.069 0.000 1.094 50 K CB 0.150 32.711 32.500 0.103 0.000 0.841 50 K HN 0.448 nan 8.250 nan 0.000 0.523 51 K N 1.277 121.746 120.400 0.116 0.000 3.069 51 K HA -0.160 4.149 4.320 -0.018 0.000 0.267 51 K C -0.753 176.080 176.600 0.389 0.000 1.082 51 K CA 0.536 56.959 56.287 0.227 0.000 0.782 51 K CB -1.002 31.582 32.500 0.140 0.000 1.230 51 K HN 0.177 nan 8.250 nan 0.000 0.488 52 Q N 0.595 120.603 119.800 0.346 0.000 2.294 52 Q HA 0.238 4.567 4.340 -0.018 0.000 0.257 52 Q C -2.152 173.955 176.000 0.179 0.000 0.955 52 Q CA -1.863 54.078 55.803 0.230 0.000 0.936 52 Q CB 1.012 29.866 28.738 0.194 0.000 1.188 52 Q HN 0.119 nan 8.270 nan 0.000 0.420 53 P HA 0.111 nan 4.420 nan 0.000 0.276 53 P C -0.192 177.091 177.300 -0.028 0.000 1.244 53 P CA -0.436 62.557 63.100 -0.178 0.000 0.801 53 P CB 0.886 32.484 31.700 -0.170 0.000 1.006 54 V N 2.220 122.136 119.914 0.003 0.000 2.585 54 V HA 0.200 4.309 4.120 -0.018 0.000 0.296 54 V C 1.271 177.413 176.094 0.080 0.000 1.035 54 V CA 0.734 63.107 62.300 0.122 0.000 1.084 54 V CB 0.090 32.089 31.823 0.294 0.000 0.953 54 V HN 0.863 nan 8.190 nan 0.000 0.483 55 T N 1.478 116.082 114.554 0.083 0.000 2.858 55 T HA 0.361 4.700 4.350 -0.018 0.000 0.285 55 T C 0.476 175.203 174.700 0.045 0.000 1.052 55 T CA -0.732 61.388 62.100 0.033 0.000 1.009 55 T CB 1.652 70.516 68.868 -0.006 0.000 1.241 55 T HN 0.444 nan 8.240 nan 0.000 0.542 56 Q N -0.395 119.377 119.800 -0.046 0.000 2.500 56 Q HA -0.021 4.308 4.340 -0.018 0.000 0.213 56 Q C 1.272 177.202 176.000 -0.118 0.000 0.974 56 Q CA 1.007 56.731 55.803 -0.133 0.000 0.918 56 Q CB -0.086 28.466 28.738 -0.310 0.000 0.980 56 Q HN 0.563 nan 8.270 nan 0.000 0.505 57 Q N -0.889 118.867 119.800 -0.073 0.000 2.282 57 Q HA 0.096 4.425 4.340 -0.018 0.000 0.206 57 Q C -0.159 175.840 176.000 -0.002 0.000 0.878 57 Q CA 0.207 55.958 55.803 -0.086 0.000 0.944 57 Q CB 0.979 29.646 28.738 -0.119 0.000 1.100 57 Q HN 0.055 nan 8.270 nan 0.000 0.509 58 T N 1.344 115.930 114.554 0.053 0.000 2.902 58 T HA 0.176 4.515 4.350 -0.018 0.000 0.301 58 T C 0.011 174.749 174.700 0.064 0.000 1.012 58 T CA 0.074 62.190 62.100 0.027 0.000 1.151 58 T CB 0.286 69.142 68.868 -0.019 0.000 0.946 58 T HN 0.150 nan 8.240 nan 0.000 0.542 59 L N 3.940 125.165 121.223 0.004 0.000 2.305 59 L HA 0.495 4.824 4.340 -0.018 0.000 0.281 59 L C -0.480 176.375 176.870 -0.025 0.000 1.085 59 L CA -0.475 54.391 54.840 0.044 0.000 0.813 59 L CB 0.394 42.432 42.059 -0.036 0.000 1.157 59 L HN 0.549 nan 8.230 nan 0.000 0.436 60 F N 0.702 120.708 119.950 0.093 0.000 2.522 60 F HA 0.342 4.859 4.527 -0.017 0.000 0.324 60 F C 0.429 176.050 175.800 -0.298 0.000 1.077 60 F CA -0.846 57.183 58.000 0.048 0.000 0.944 60 F CB 1.535 40.690 39.000 0.257 0.000 1.175 60 F HN 0.401 nan 8.300 nan 0.000 0.468 61 E N 3.125 122.874 120.200 -0.750 0.000 2.324 61 E HA 0.119 4.458 4.350 -0.018 0.000 0.271 61 E C 0.468 177.012 176.600 -0.093 0.000 1.028 61 E CA -0.005 56.099 56.400 -0.494 0.000 0.890 61 E CB 0.825 30.098 29.700 -0.711 0.000 1.004 61 E HN 0.631 nan 8.360 nan 0.000 0.431 62 L N 2.847 124.085 121.223 0.025 0.000 2.418 62 L HA 0.072 4.401 4.340 -0.018 0.000 0.218 62 L C 1.446 178.418 176.870 0.170 0.000 1.125 62 L CA 0.444 55.363 54.840 0.132 0.000 0.835 62 L CB -0.807 41.337 42.059 0.143 0.000 0.953 62 L HN 0.908 nan 8.230 nan 0.000 0.454 63 G N 1.238 110.139 108.800 0.169 0.000 2.596 63 G HA2 -0.451 3.498 3.960 -0.018 0.000 0.295 63 G HA3 -0.451 3.498 3.960 -0.018 0.000 0.295 63 G C 0.936 175.977 174.900 0.236 0.000 1.240 63 G CA 0.753 45.983 45.100 0.216 0.000 0.985 63 G HN 0.429 nan 8.290 nan 0.000 0.555 64 S N -0.406 115.433 115.700 0.231 0.000 2.547 64 S HA 0.134 4.593 4.470 -0.018 0.000 0.235 64 S C 2.215 176.934 174.600 0.198 0.000 0.980 64 S CA 1.736 60.079 58.200 0.239 0.000 0.941 64 S CB 0.171 63.548 63.200 0.296 0.000 0.763 64 S HN 1.246 nan 8.310 nan 0.000 0.532 65 V N 2.132 122.153 119.914 0.179 0.000 2.720 65 V HA -0.153 3.956 4.120 -0.018 0.000 0.256 65 V C 2.631 178.811 176.094 0.142 0.000 1.082 65 V CA 1.873 64.249 62.300 0.127 0.000 1.101 65 V CB -1.188 30.734 31.823 0.164 0.000 0.693 65 V HN 0.598 nan 8.190 nan 0.000 0.479 66 S N -0.010 115.815 115.700 0.209 0.000 2.402 66 S HA -0.252 4.208 4.470 -0.018 0.000 0.233 66 S C 2.002 176.746 174.600 0.240 0.000 1.030 66 S CA 1.470 59.833 58.200 0.272 0.000 1.003 66 S CB -0.358 62.948 63.200 0.176 0.000 0.813 66 S HN 0.623 nan 8.310 nan 0.000 0.477 67 R N 0.934 121.523 120.500 0.148 0.000 2.193 67 R HA -0.085 4.244 4.340 -0.018 0.000 0.229 67 R C 2.667 178.976 176.300 0.014 0.000 1.110 67 R CA 1.617 57.784 56.100 0.112 0.000 0.988 67 R CB -0.900 29.478 30.300 0.130 0.000 0.871 67 R HN 0.660 nan 8.270 nan 0.000 0.458 68 T N -1.418 113.037 114.554 -0.165 0.000 2.821 68 T HA -0.098 4.241 4.350 -0.018 0.000 0.267 68 T C 1.701 176.386 174.700 -0.025 0.000 1.046 68 T CA 0.944 62.777 62.100 -0.445 0.000 1.139 68 T CB -0.356 67.832 68.868 -1.134 0.000 0.871 68 T HN 0.103 nan 8.240 nan 0.000 0.454 69 F N 2.182 122.166 119.950 0.057 0.000 2.102 69 F HA -0.010 4.506 4.527 -0.018 0.000 0.298 69 F C 3.077 178.922 175.800 0.076 0.000 1.105 69 F CA 1.461 59.446 58.000 -0.024 0.000 1.239 69 F CB -1.167 37.711 39.000 -0.203 0.000 0.991 69 F HN 0.130 nan 8.300 nan 0.000 0.474 70 T N -0.485 114.257 114.554 0.313 0.000 2.720 70 T HA -0.165 4.174 4.350 -0.018 0.000 0.268 70 T C 2.327 177.219 174.700 0.320 0.000 1.037 70 T CA 1.460 63.762 62.100 0.336 0.000 1.144 70 T CB -1.056 68.008 68.868 0.328 0.000 0.864 70 T HN 0.465 nan 8.240 nan 0.000 0.444 71 G N 0.817 109.770 108.800 0.256 0.000 2.402 71 G HA2 -0.142 3.807 3.960 -0.018 0.000 0.216 71 G HA3 -0.142 3.807 3.960 -0.018 0.000 0.216 71 G C 1.699 176.762 174.900 0.273 0.000 1.162 71 G CA 0.741 45.990 45.100 0.249 0.000 0.777 71 G HN 0.440 nan 8.290 nan 0.000 0.539 72 V N 0.622 120.706 119.914 0.283 0.000 2.358 72 V HA -0.097 4.012 4.120 -0.018 0.000 0.246 72 V C 2.662 178.879 176.094 0.205 0.000 1.047 72 V CA 1.478 63.955 62.300 0.296 0.000 1.035 72 V CB -0.368 31.736 31.823 0.468 0.000 0.658 72 V HN 0.338 nan 8.190 nan 0.000 0.452 73 L N 1.378 122.692 121.223 0.152 0.000 2.046 73 L HA -0.046 4.283 4.340 -0.018 0.000 0.208 73 L C 2.343 179.224 176.870 0.017 0.000 1.077 73 L CA 2.440 57.288 54.840 0.012 0.000 0.747 73 L CB -1.267 40.710 42.059 -0.137 0.000 0.896 73 L HN 0.275 nan 8.230 nan 0.000 0.432 74 G N -1.165 107.702 108.800 0.111 0.000 2.421 74 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.216 74 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.216 74 G C 1.544 176.550 174.900 0.177 0.000 1.171 74 G CA 0.592 45.770 45.100 0.130 0.000 0.775 74 G HN 0.594 nan 8.290 nan 0.000 0.543 75 G N 0.659 109.582 108.800 0.205 0.000 2.440 75 G HA2 -0.276 3.673 3.960 -0.018 0.000 0.218 75 G HA3 -0.276 3.673 3.960 -0.018 0.000 0.218 75 G C 1.461 176.421 174.900 0.100 0.000 1.154 75 G CA 1.451 46.648 45.100 0.161 0.000 0.767 75 G HN 0.529 nan 8.290 nan 0.000 0.552 76 D N 0.364 120.810 120.400 0.076 0.000 2.144 76 D HA 0.082 4.712 4.640 -0.018 0.000 0.200 76 D C 2.637 178.941 176.300 0.007 0.000 0.978 76 D CA 1.347 55.368 54.000 0.036 0.000 0.833 76 D CB -0.254 40.558 40.800 0.019 0.000 0.961 76 D HN 0.249 nan 8.370 nan 0.000 0.470 77 A N 0.012 122.824 122.820 -0.014 0.000 1.930 77 A HA -0.060 4.250 4.320 -0.018 0.000 0.217 77 A C 2.277 179.854 177.584 -0.012 0.000 1.175 77 A CA 0.924 52.934 52.037 -0.045 0.000 0.627 77 A CB -0.693 18.240 19.000 -0.111 0.000 0.815 77 A HN 0.377 nan 8.150 nan 0.000 0.443 78 I N -0.149 120.436 120.570 0.025 0.000 2.179 78 I HA -0.269 3.890 4.170 -0.018 0.000 0.242 78 I C 2.945 179.087 176.117 0.042 0.000 1.088 78 I CA 1.137 62.467 61.300 0.048 0.000 1.357 78 I CB -0.371 37.681 38.000 0.087 0.000 1.051 78 I HN 0.328 nan 8.210 nan 0.000 0.409 79 A N 0.790 123.634 122.820 0.041 0.000 1.972 79 A HA -0.180 4.130 4.320 -0.018 0.000 0.219 79 A C 2.324 179.920 177.584 0.020 0.000 1.169 79 A CA 1.396 53.452 52.037 0.032 0.000 0.635 79 A CB -0.577 18.442 19.000 0.033 0.000 0.810 79 A HN 0.346 nan 8.150 nan 0.000 0.446 80 R N -1.413 119.094 120.500 0.011 0.000 2.280 80 R HA 0.112 4.441 4.340 -0.018 0.000 0.207 80 R C 1.366 177.672 176.300 0.009 0.000 1.043 80 R CA 0.550 56.652 56.100 0.003 0.000 1.006 80 R CB -0.242 30.051 30.300 -0.012 0.000 0.885 80 R HN 0.713 nan 8.270 nan 0.000 0.467 81 G N 0.949 109.761 108.800 0.019 0.000 2.148 81 G HA2 -0.319 3.630 3.960 -0.018 0.000 0.254 81 G HA3 -0.319 3.630 3.960 -0.018 0.000 0.254 81 G C 0.528 175.450 174.900 0.037 0.000 0.981 81 G CA 0.585 45.703 45.100 0.030 0.000 0.670 81 G HN 0.452 nan 8.290 nan 0.000 0.528 82 E N -0.596 119.616 120.200 0.021 0.000 2.158 82 E HA 0.230 4.569 4.350 -0.018 0.000 0.191 82 E C 1.536 178.167 176.600 0.053 0.000 0.982 82 E CA 1.163 57.577 56.400 0.023 0.000 0.823 82 E CB 0.157 29.843 29.700 -0.024 0.000 0.766 82 E HN 0.910 nan 8.360 nan 0.000 0.468 83 I N -2.744 117.836 120.570 0.017 0.000 3.074 83 I HA 0.494 4.653 4.170 -0.018 0.000 0.310 83 I C -1.274 174.894 176.117 0.086 0.000 1.153 83 I CA -1.221 60.092 61.300 0.022 0.000 0.993 83 I CB 2.309 40.151 38.000 -0.262 0.000 1.237 83 I HN -0.359 nan 8.210 nan 0.000 0.443 84 K N 2.672 123.161 120.400 0.148 0.000 2.371 84 K HA 0.502 4.811 4.320 -0.018 0.000 0.251 84 K C 0.083 176.766 176.600 0.138 0.000 0.934 84 K CA -0.782 55.582 56.287 0.128 0.000 0.798 84 K CB 2.880 35.457 32.500 0.127 0.000 1.204 84 K HN 0.627 nan 8.250 nan 0.000 0.427 85 L N 1.029 122.318 121.223 0.109 0.000 2.275 85 L HA -0.153 4.176 4.340 -0.018 0.000 0.215 85 L C 1.938 178.846 176.870 0.063 0.000 1.119 85 L CA 1.254 56.142 54.840 0.081 0.000 0.790 85 L CB -0.239 41.826 42.059 0.010 0.000 0.919 85 L HN 0.694 nan 8.230 nan 0.000 0.443 86 S N -2.731 113.016 115.700 0.077 0.000 2.562 86 S HA 0.004 4.464 4.470 -0.018 0.000 0.221 86 S C 0.580 175.243 174.600 0.105 0.000 0.975 86 S CA -0.296 57.945 58.200 0.069 0.000 0.918 86 S CB -0.335 62.903 63.200 0.064 0.000 0.772 86 S HN 0.211 nan 8.310 nan 0.000 0.531 87 D N 3.985 124.479 120.400 0.156 0.000 2.382 87 D HA 0.315 4.944 4.640 -0.018 0.000 0.245 87 D C -2.577 173.848 176.300 0.208 0.000 1.120 87 D CA -1.581 52.536 54.000 0.196 0.000 0.890 87 D CB 0.742 41.758 40.800 0.360 0.000 1.201 87 D HN 0.155 nan 8.370 nan 0.000 0.433 88 P HA 0.020 nan 4.420 nan 0.000 0.266 88 P C 0.809 178.255 177.300 0.244 0.000 1.195 88 P CA -0.048 63.170 63.100 0.198 0.000 0.768 88 P CB 0.528 32.312 31.700 0.140 0.000 0.838 89 T N 0.747 115.480 114.554 0.298 0.000 2.737 89 T HA -0.175 4.164 4.350 -0.018 0.000 0.269 89 T C 1.627 176.457 174.700 0.216 0.000 1.040 89 T CA 2.418 64.697 62.100 0.298 0.000 1.142 89 T CB -1.028 68.040 68.868 0.334 0.000 0.861 89 T HN 0.631 nan 8.240 nan 0.000 0.456 90 T N 0.342 114.985 114.554 0.148 0.000 3.007 90 T HA 0.000 4.339 4.350 -0.018 0.000 0.270 90 T C 1.750 176.457 174.700 0.012 0.000 1.107 90 T CA 1.018 63.156 62.100 0.064 0.000 1.118 90 T CB -0.231 68.666 68.868 0.048 0.000 0.889 90 T HN 0.395 nan 8.240 nan 0.000 0.506 91 K N 0.209 120.573 120.400 -0.060 0.000 2.152 91 K HA -0.124 4.185 4.320 -0.018 0.000 0.206 91 K C 1.111 177.424 176.600 -0.477 0.000 1.048 91 K CA 1.324 57.421 56.287 -0.317 0.000 0.933 91 K CB -0.184 32.017 32.500 -0.497 0.000 0.721 91 K HN 0.536 nan 8.250 nan 0.000 0.447 92 Y N -2.658 117.680 120.300 0.063 0.000 2.449 92 Y HA 0.127 4.666 4.550 -0.018 0.000 0.254 92 Y C 0.083 176.040 175.900 0.094 0.000 1.140 92 Y CA -0.448 57.673 58.100 0.035 0.000 1.272 92 Y CB 0.648 39.097 38.460 -0.018 0.000 1.114 92 Y HN 0.121 nan 8.280 nan 0.000 0.525 93 W N 3.156 124.447 121.300 -0.015 0.000 1.949 93 W HA 0.387 5.036 4.660 -0.019 0.000 0.299 93 W C -2.392 174.069 176.519 -0.098 0.000 0.959 93 W CA -3.405 53.895 57.345 -0.076 0.000 1.665 93 W CB 0.857 30.226 29.460 -0.150 0.000 1.829 93 W HN -0.166 nan 8.180 nan 0.000 0.375 94 P HA -0.193 nan 4.420 nan 0.000 0.221 94 P C 0.857 178.109 177.300 -0.080 0.000 1.145 94 P CA 1.699 64.802 63.100 0.005 0.000 0.795 94 P CB 0.498 32.209 31.700 0.017 0.000 0.775 95 E N -0.608 119.521 120.200 -0.118 0.000 2.338 95 E HA -0.062 4.277 4.350 -0.018 0.000 0.197 95 E C 0.761 177.097 176.600 -0.441 0.000 1.007 95 E CA 0.227 56.490 56.400 -0.229 0.000 0.849 95 E CB -0.732 28.880 29.700 -0.147 0.000 0.774 95 E HN 0.124 nan 8.360 nan 0.000 0.506 96 L N 1.745 122.585 121.223 -0.638 0.000 2.384 96 L HA 0.078 4.407 4.340 -0.018 0.000 0.258 96 L C 0.849 177.521 176.870 -0.331 0.000 1.266 96 L CA 0.452 54.866 54.840 -0.709 0.000 1.162 96 L CB -0.333 41.117 42.059 -1.015 0.000 1.375 96 L HN 0.051 nan 8.230 nan 0.000 0.420 97 T N -0.677 113.760 114.554 -0.196 0.000 3.081 97 T HA 0.333 4.672 4.350 -0.018 0.000 0.250 97 T C 0.914 175.628 174.700 0.024 0.000 1.100 97 T CA 0.226 62.289 62.100 -0.062 0.000 1.038 97 T CB -0.002 68.833 68.868 -0.055 0.000 0.962 97 T HN 0.507 nan 8.240 nan 0.000 0.516 98 A N 1.726 124.589 122.820 0.071 0.000 2.498 98 A HA 0.403 4.712 4.320 -0.018 0.000 0.239 98 A C 1.396 179.098 177.584 0.196 0.000 1.068 98 A CA -0.437 51.686 52.037 0.143 0.000 0.766 98 A CB 0.326 19.443 19.000 0.195 0.000 1.003 98 A HN 0.133 nan 8.150 nan 0.000 0.497 99 K N 0.785 121.241 120.400 0.093 0.000 2.280 99 K HA -0.132 4.177 4.320 -0.018 0.000 0.202 99 K C 2.258 178.879 176.600 0.037 0.000 1.047 99 K CA 1.709 58.033 56.287 0.063 0.000 0.942 99 K CB -0.075 32.435 32.500 0.017 0.000 0.739 99 K HN 0.871 nan 8.250 nan 0.000 0.457 100 Q N -1.138 118.644 119.800 -0.029 0.000 2.364 100 Q HA -0.163 4.166 4.340 -0.018 0.000 0.207 100 Q C 1.135 177.004 176.000 -0.219 0.000 0.970 100 Q CA 1.146 56.827 55.803 -0.203 0.000 0.888 100 Q CB -0.537 27.945 28.738 -0.426 0.000 0.951 100 Q HN 0.397 nan 8.270 nan 0.000 0.469 101 W N 1.862 123.198 121.300 0.060 0.000 2.800 101 W HA 0.114 4.763 4.660 -0.019 0.000 0.249 101 W C 0.164 176.742 176.519 0.099 0.000 1.294 101 W CA -0.437 56.977 57.345 0.114 0.000 1.402 101 W CB -0.026 29.491 29.460 0.095 0.000 1.126 101 W HN 0.001 nan 8.180 nan 0.000 0.652 102 N N 0.905 119.732 118.700 0.212 0.000 2.374 102 N HA 0.151 4.880 4.740 -0.018 0.000 0.269 102 N C 1.132 176.728 175.510 0.142 0.000 1.310 102 N CA 1.708 54.849 53.050 0.153 0.000 0.877 102 N CB 0.294 38.836 38.487 0.092 0.000 1.096 102 N HN 0.265 nan 8.380 nan 0.000 0.484 103 G N 1.739 110.647 108.800 0.181 0.000 2.176 103 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.253 103 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.253 103 G C 0.140 175.216 174.900 0.294 0.000 0.979 103 G CA -0.338 44.882 45.100 0.199 0.000 0.641 103 G HN 0.558 nan 8.290 nan 0.000 0.530 104 I N 2.994 123.757 120.570 0.322 0.000 2.322 104 I HA 0.370 4.529 4.170 -0.018 0.000 0.292 104 I C 1.223 177.643 176.117 0.506 0.000 1.060 104 I CA 0.214 61.788 61.300 0.458 0.000 1.309 104 I CB 0.968 39.178 38.000 0.351 0.000 1.415 104 I HN 0.305 nan 8.210 nan 0.000 0.492 105 T N 3.046 117.921 114.554 0.535 0.000 2.936 105 T HA 0.441 4.780 4.350 -0.018 0.000 0.282 105 T C 1.242 176.071 174.700 0.215 0.000 1.003 105 T CA -0.870 61.375 62.100 0.242 0.000 1.005 105 T CB 1.491 70.372 68.868 0.022 0.000 1.097 105 T HN 0.414 nan 8.240 nan 0.000 0.532 106 L N 0.402 121.746 121.223 0.202 0.000 2.127 106 L HA -0.034 4.295 4.340 -0.018 0.000 0.211 106 L C 2.560 179.470 176.870 0.067 0.000 1.089 106 L CA 0.932 55.913 54.840 0.235 0.000 0.757 106 L CB -0.811 41.420 42.059 0.287 0.000 0.899 106 L HN 0.619 nan 8.230 nan 0.000 0.434 107 L N -0.516 120.676 121.223 -0.052 0.000 2.013 107 L HA -0.275 4.054 4.340 -0.018 0.000 0.212 107 L C 2.720 179.548 176.870 -0.070 0.000 1.073 107 L CA 1.949 56.686 54.840 -0.172 0.000 0.753 107 L CB -0.790 41.168 42.059 -0.168 0.000 0.890 107 L HN 0.250 nan 8.230 nan 0.000 0.432 108 H N -0.262 118.883 119.070 0.125 0.000 2.352 108 H HA -0.124 4.421 4.556 -0.018 0.000 0.299 108 H C 2.388 177.725 175.328 0.015 0.000 1.097 108 H CA 2.041 58.152 56.048 0.106 0.000 1.311 108 H CB -0.547 29.301 29.762 0.144 0.000 1.377 108 H HN 0.381 nan 8.280 nan 0.000 0.504 109 L N 0.124 121.447 121.223 0.167 0.000 2.012 109 L HA -0.154 4.175 4.340 -0.018 0.000 0.210 109 L C 2.810 179.604 176.870 -0.126 0.000 1.073 109 L CA 1.130 56.027 54.840 0.094 0.000 0.748 109 L CB -0.584 41.602 42.059 0.213 0.000 0.891 109 L HN 0.216 nan 8.230 nan 0.000 0.431 110 A N -0.444 122.138 122.820 -0.395 0.000 2.067 110 A HA -0.136 4.173 4.320 -0.018 0.000 0.219 110 A C 2.029 179.214 177.584 -0.665 0.000 1.158 110 A CA 1.899 53.446 52.037 -0.817 0.000 0.661 110 A CB -0.608 17.488 19.000 -1.506 0.000 0.801 110 A HN 0.532 nan 8.150 nan 0.000 0.452 111 T N -6.686 107.600 114.554 -0.447 0.000 3.132 111 T HA 0.328 4.667 4.350 -0.018 0.000 0.274 111 T C 0.266 174.814 174.700 -0.253 0.000 1.011 111 T CA 0.231 62.120 62.100 -0.352 0.000 0.899 111 T CB -0.748 68.174 68.868 0.089 0.000 1.089 111 T HN 0.667 nan 8.240 nan 0.000 0.543 112 Y N 0.982 121.280 120.300 -0.004 0.000 4.272 112 Y HA -0.277 4.262 4.550 -0.018 0.000 0.232 112 Y C 1.191 177.075 175.900 -0.028 0.000 1.149 112 Y CA 0.592 58.696 58.100 0.007 0.000 1.961 112 Y CB -2.911 35.579 38.460 0.049 0.000 1.611 112 Y HN 0.592 nan 8.280 nan 0.000 0.682 113 T N -4.226 110.334 114.554 0.011 0.000 3.228 113 T HA 0.656 4.995 4.350 -0.018 0.000 0.278 113 T C 1.325 175.996 174.700 -0.049 0.000 1.014 113 T CA 0.149 62.170 62.100 -0.132 0.000 0.904 113 T CB 0.787 69.299 68.868 -0.593 0.000 1.110 113 T HN 0.476 nan 8.240 nan 0.000 0.541 114 A N 1.231 124.086 122.820 0.058 0.000 2.168 114 A HA 0.574 4.883 4.320 -0.018 0.000 0.215 114 A C 1.908 179.556 177.584 0.107 0.000 1.152 114 A CA 0.598 52.654 52.037 0.031 0.000 0.716 114 A CB -0.829 18.196 19.000 0.041 0.000 0.794 114 A HN 1.458 nan 8.150 nan 0.000 0.465 115 G N -3.084 105.857 108.800 0.236 0.000 2.157 115 G HA2 0.383 4.332 3.960 -0.018 0.000 0.118 115 G HA3 0.383 4.332 3.960 -0.018 0.000 0.118 115 G C 0.986 176.027 174.900 0.236 0.000 1.032 115 G CA 0.309 45.617 45.100 0.346 0.000 0.697 115 G HN 2.014 nan 8.290 nan 0.000 0.495 116 G N -0.714 108.242 108.800 0.260 0.000 2.215 116 G HA2 -0.061 3.888 3.960 -0.018 0.000 0.198 116 G HA3 -0.061 3.888 3.960 -0.018 0.000 0.198 116 G C 0.374 175.382 174.900 0.180 0.000 1.047 116 G CA -0.023 45.054 45.100 -0.039 0.000 0.747 116 G HN 1.240 nan 8.290 nan 0.000 0.495 117 L N 0.530 121.741 121.223 -0.020 0.000 2.514 117 L HA 0.218 4.547 4.340 -0.018 0.000 0.280 117 L C -1.262 175.561 176.870 -0.079 0.000 1.223 117 L CA -1.281 53.306 54.840 -0.422 0.000 0.864 117 L CB 0.374 42.163 42.059 -0.449 0.000 1.118 117 L HN 0.036 nan 8.230 nan 0.000 0.494 118 P HA -0.085 nan 4.420 nan 0.000 0.266 118 P C 0.367 177.716 177.300 0.083 0.000 1.195 118 P CA -0.319 62.839 63.100 0.097 0.000 0.768 118 P CB 0.568 32.398 31.700 0.218 0.000 0.838 119 L N 2.839 124.102 121.223 0.067 0.000 2.079 119 L HA -0.124 4.205 4.340 -0.018 0.000 0.210 119 L C 0.367 177.252 176.870 0.026 0.000 1.081 119 L CA 2.064 56.926 54.840 0.038 0.000 0.752 119 L CB -0.909 41.177 42.059 0.046 0.000 0.896 119 L HN 0.391 nan 8.230 nan 0.000 0.433 120 Q N -0.863 118.955 119.800 0.030 0.000 2.365 120 Q HA 0.538 4.867 4.340 -0.018 0.000 0.269 120 Q C -0.958 175.013 176.000 -0.048 0.000 1.061 120 Q CA -0.780 55.020 55.803 -0.004 0.000 0.816 120 Q CB 2.575 31.298 28.738 -0.026 0.000 1.325 120 Q HN -0.014 nan 8.270 nan 0.000 0.446 121 V N 3.644 123.488 119.914 -0.118 0.000 2.555 121 V HA 0.187 4.296 4.120 -0.018 0.000 0.286 121 V C -2.036 173.861 176.094 -0.329 0.000 1.044 121 V CA -1.352 60.701 62.300 -0.412 0.000 1.026 121 V CB 0.310 31.917 31.823 -0.360 0.000 0.981 121 V HN 0.678 nan 8.190 nan 0.000 0.480 122 P HA 0.037 nan 4.420 nan 0.000 0.267 122 P C 0.551 177.752 177.300 -0.164 0.000 1.200 122 P CA 0.027 62.998 63.100 -0.215 0.000 0.772 122 P CB 0.532 32.120 31.700 -0.186 0.000 0.855 123 D N 1.780 122.128 120.400 -0.086 0.000 2.221 123 D HA -0.196 4.433 4.640 -0.018 0.000 0.204 123 D C 1.497 177.767 176.300 -0.050 0.000 0.982 123 D CA 1.012 54.981 54.000 -0.052 0.000 0.857 123 D CB 0.075 40.861 40.800 -0.023 0.000 0.934 123 D HN 0.465 nan 8.370 nan 0.000 0.475 124 E N -0.021 120.146 120.200 -0.055 0.000 2.427 124 E HA -0.065 4.274 4.350 -0.018 0.000 0.196 124 E C 0.188 176.761 176.600 -0.044 0.000 1.028 124 E CA 0.184 56.563 56.400 -0.035 0.000 0.864 124 E CB -0.071 29.618 29.700 -0.018 0.000 0.813 124 E HN 0.084 nan 8.360 nan 0.000 0.514 125 V N 2.920 122.778 119.914 -0.093 0.000 2.389 125 V HA 0.086 4.195 4.120 -0.018 0.000 0.264 125 V C 0.948 177.003 176.094 -0.065 0.000 1.049 125 V CA -0.067 62.175 62.300 -0.098 0.000 0.932 125 V CB 1.044 32.722 31.823 -0.242 0.000 1.011 125 V HN 0.137 nan 8.190 nan 0.000 0.475 126 K N 2.344 122.731 120.400 -0.022 0.000 2.363 126 K HA 0.200 4.509 4.320 -0.018 0.000 0.215 126 K C 1.110 177.713 176.600 0.004 0.000 1.179 126 K CA 0.498 56.778 56.287 -0.012 0.000 0.856 126 K CB 0.138 32.635 32.500 -0.004 0.000 1.371 126 K HN 0.655 nan 8.250 nan 0.000 0.455 127 S N 1.130 116.843 115.700 0.021 0.000 2.645 127 S HA 0.052 4.511 4.470 -0.018 0.000 0.266 127 S C 1.434 176.072 174.600 0.062 0.000 1.258 127 S CA 0.092 58.312 58.200 0.032 0.000 0.990 127 S CB 1.402 64.623 63.200 0.035 0.000 0.967 127 S HN 0.293 nan 8.310 nan 0.000 0.556 128 S N 1.083 116.822 115.700 0.064 0.000 2.383 128 S HA -0.181 4.278 4.470 -0.018 0.000 0.229 128 S C 2.010 176.717 174.600 0.178 0.000 1.030 128 S CA 1.373 59.637 58.200 0.107 0.000 1.002 128 S CB -1.505 61.739 63.200 0.073 0.000 0.829 128 S HN 1.076 nan 8.310 nan 0.000 0.467 129 S N 2.206 117.984 115.700 0.129 0.000 2.383 129 S HA -0.117 4.342 4.470 -0.018 0.000 0.227 129 S C 1.450 176.131 174.600 0.136 0.000 1.026 129 S CA 1.061 59.337 58.200 0.128 0.000 0.981 129 S CB -0.734 62.516 63.200 0.084 0.000 0.818 129 S HN 0.432 nan 8.310 nan 0.000 0.472 130 D N 1.566 122.035 120.400 0.116 0.000 2.117 130 D HA -0.016 4.613 4.640 -0.018 0.000 0.197 130 D C 1.849 178.256 176.300 0.178 0.000 0.987 130 D CA 0.760 54.827 54.000 0.111 0.000 0.829 130 D CB -0.504 40.333 40.800 0.063 0.000 0.961 130 D HN 0.312 nan 8.370 nan 0.000 0.460 131 L N 0.408 121.768 121.223 0.229 0.000 2.056 131 L HA -0.088 4.241 4.340 -0.018 0.000 0.207 131 L C 2.156 179.363 176.870 0.561 0.000 1.078 131 L CA 1.054 56.126 54.840 0.387 0.000 0.749 131 L CB -0.589 41.702 42.059 0.387 0.000 0.901 131 L HN 0.006 nan 8.230 nan 0.000 0.433 132 L N -0.202 121.303 121.223 0.470 0.000 2.012 132 L HA -0.236 4.093 4.340 -0.018 0.000 0.210 132 L C 2.742 179.660 176.870 0.081 0.000 1.073 132 L CA 2.052 56.998 54.840 0.175 0.000 0.748 132 L CB -0.713 41.401 42.059 0.092 0.000 0.891 132 L HN 0.334 nan 8.230 nan 0.000 0.431 133 R N -1.452 119.126 120.500 0.130 0.000 2.091 133 R HA -0.253 4.076 4.340 -0.018 0.000 0.238 133 R C 2.374 178.765 176.300 0.152 0.000 1.136 133 R CA 1.980 58.145 56.100 0.108 0.000 0.959 133 R CB -0.646 29.716 30.300 0.104 0.000 0.856 133 R HN 0.455 nan 8.270 nan 0.000 0.437 134 F N 0.447 120.417 119.950 0.034 0.000 2.069 134 F HA -0.225 4.292 4.527 -0.017 0.000 0.298 134 F C 1.431 177.242 175.800 0.017 0.000 1.113 134 F CA 1.533 59.512 58.000 -0.036 0.000 1.214 134 F CB -0.627 38.270 39.000 -0.173 0.000 0.978 134 F HN 0.010 nan 8.300 nan 0.000 0.474 135 Y N 0.582 120.852 120.300 -0.051 0.000 2.293 135 Y HA -0.148 4.391 4.550 -0.018 0.000 0.291 135 Y C 2.612 178.659 175.900 0.246 0.000 1.137 135 Y CA 1.418 59.514 58.100 -0.008 0.000 1.202 135 Y CB -0.857 37.597 38.460 -0.009 0.000 0.990 135 Y HN 0.155 nan 8.280 nan 0.000 0.537 136 Q N 0.061 119.973 119.800 0.187 0.000 2.119 136 Q HA -0.171 4.158 4.340 -0.018 0.000 0.201 136 Q C 1.435 177.546 176.000 0.184 0.000 0.972 136 Q CA 1.432 57.339 55.803 0.173 0.000 0.847 136 Q CB -0.501 28.248 28.738 0.019 0.000 0.903 136 Q HN 0.672 nan 8.270 nan 0.000 0.433 137 N N -0.659 118.112 118.700 0.119 0.000 2.446 137 N HA -0.070 4.660 4.740 -0.018 0.000 0.179 137 N C 0.086 175.626 175.510 0.049 0.000 1.054 137 N CA -0.341 52.749 53.050 0.066 0.000 0.905 137 N CB 0.093 38.616 38.487 0.060 0.000 0.973 137 N HN 0.174 nan 8.380 nan 0.000 0.448 138 W N 3.020 124.240 121.300 -0.133 0.000 2.264 138 W HA 0.017 4.666 4.660 -0.018 0.000 0.331 138 W C -0.582 175.837 176.519 -0.167 0.000 1.364 138 W CA -0.083 57.144 57.345 -0.197 0.000 1.253 138 W CB 0.524 29.811 29.460 -0.287 0.000 1.215 138 W HN -0.043 nan 8.180 nan 0.000 0.561 139 Q N 8.719 127.996 119.800 -0.872 0.000 2.400 139 Q HA 0.273 4.603 4.340 -0.018 0.000 0.255 139 Q C -2.057 173.140 176.000 -1.339 0.000 1.008 139 Q CA -2.074 53.158 55.803 -0.950 0.000 0.841 139 Q CB 0.967 29.418 28.738 -0.478 0.000 1.220 139 Q HN 0.371 nan 8.270 nan 0.000 0.474 140 P HA 0.039 nan 4.420 nan 0.000 0.268 140 P C 0.071 176.968 177.300 -0.672 0.000 1.204 140 P CA 0.110 62.528 63.100 -1.138 0.000 0.768 140 P CB 0.954 32.100 31.700 -0.924 0.000 0.842 141 A N 3.349 125.752 122.820 -0.695 0.000 1.968 141 A HA 0.026 4.335 4.320 -0.018 0.000 0.217 141 A C 0.406 177.680 177.584 -0.517 0.000 1.169 141 A CA 0.817 52.405 52.037 -0.749 0.000 0.638 141 A CB -0.321 17.940 19.000 -1.232 0.000 0.812 141 A HN 0.576 nan 8.150 nan 0.000 0.446 142 W N -2.387 118.854 121.300 -0.099 0.000 2.962 142 W HA 0.693 5.342 4.660 -0.018 0.000 0.341 142 W C 0.117 176.571 176.519 -0.108 0.000 1.155 142 W CA -1.504 55.792 57.345 -0.083 0.000 1.165 142 W CB 0.784 30.211 29.460 -0.054 0.000 1.435 142 W HN 0.171 nan 8.180 nan 0.000 0.546 143 A N 2.834 125.743 122.820 0.149 0.000 2.466 143 A HA 0.483 4.792 4.320 -0.018 0.000 0.238 143 A C -2.163 175.431 177.584 0.018 0.000 1.074 143 A CA -0.753 51.310 52.037 0.042 0.000 0.774 143 A CB -0.809 18.213 19.000 0.037 0.000 1.015 143 A HN 0.194 nan 8.150 nan 0.000 0.498 144 P HA 0.289 nan 4.420 nan 0.000 0.268 144 P C 0.785 177.944 177.300 -0.234 0.000 1.205 144 P CA 1.598 64.514 63.100 -0.306 0.000 0.771 144 P CB 0.539 31.954 31.700 -0.475 0.000 0.858 145 G N 1.643 110.259 108.800 -0.306 0.000 2.176 145 G HA2 -0.262 3.687 3.960 -0.018 0.000 0.252 145 G HA3 -0.262 3.687 3.960 -0.018 0.000 0.252 145 G C 0.650 175.507 174.900 -0.071 0.000 1.024 145 G CA 0.718 45.781 45.100 -0.063 0.000 0.755 145 G HN 0.686 nan 8.290 nan 0.000 0.507 146 T N -4.532 109.937 114.554 -0.142 0.000 3.019 146 T HA 0.442 4.781 4.350 -0.018 0.000 0.247 146 T C 0.713 175.254 174.700 -0.265 0.000 0.992 146 T CA 0.950 62.977 62.100 -0.122 0.000 1.036 146 T CB 0.551 69.376 68.868 -0.072 0.000 1.063 146 T HN 0.500 nan 8.240 nan 0.000 0.476 147 Q N 0.337 119.924 119.800 -0.355 0.000 2.421 147 Q HA 0.539 4.868 4.340 -0.018 0.000 0.280 147 Q C -1.406 174.409 176.000 -0.308 0.000 1.085 147 Q CA -0.904 54.594 55.803 -0.508 0.000 0.807 147 Q CB 3.132 31.145 28.738 -1.209 0.000 1.405 147 Q HN 0.222 nan 8.270 nan 0.000 0.419 148 R N 1.756 122.117 120.500 -0.232 0.000 2.346 148 R HA 0.533 4.862 4.340 -0.018 0.000 0.311 148 R C -1.554 174.788 176.300 0.069 0.000 0.983 148 R CA -0.541 55.531 56.100 -0.045 0.000 0.880 148 R CB 0.653 30.944 30.300 -0.016 0.000 1.100 148 R HN 0.488 nan 8.270 nan 0.000 0.453 149 L N 5.845 127.193 121.223 0.209 0.000 2.471 149 L HA 0.254 4.583 4.340 -0.018 0.000 0.263 149 L C -1.409 175.524 176.870 0.105 0.000 0.985 149 L CA -0.647 54.329 54.840 0.226 0.000 0.868 149 L CB 0.994 43.290 42.059 0.396 0.000 1.203 149 L HN 0.640 nan 8.230 nan 0.000 0.429 150 Y N 4.650 124.814 120.300 -0.226 0.000 2.881 150 Y HA 0.325 4.864 4.550 -0.019 0.000 0.335 150 Y C 0.143 175.882 175.900 -0.268 0.000 1.263 150 Y CA 1.012 58.749 58.100 -0.605 0.000 1.572 150 Y CB 0.389 38.580 38.460 -0.449 0.000 1.237 150 Y HN 0.796 nan 8.280 nan 0.000 0.568 151 A N 5.933 128.427 122.820 -0.543 0.000 2.491 151 A HA 0.252 4.561 4.320 -0.018 0.000 0.293 151 A C -0.049 177.504 177.584 -0.050 0.000 1.047 151 A CA -0.877 51.072 52.037 -0.146 0.000 0.735 151 A CB 0.780 19.808 19.000 0.046 0.000 1.281 151 A HN 0.817 nan 8.150 nan 0.000 0.398 152 N N 1.233 119.912 118.700 -0.035 0.000 2.166 152 N HA -0.165 4.564 4.740 -0.018 0.000 0.186 152 N C 2.007 177.599 175.510 0.138 0.000 1.019 152 N CA 1.961 55.055 53.050 0.072 0.000 0.856 152 N CB -0.026 38.536 38.487 0.125 0.000 0.993 152 N HN 0.860 nan 8.380 nan 0.000 0.426 153 S N -0.679 115.118 115.700 0.162 0.000 2.481 153 S HA 0.026 4.485 4.470 -0.018 0.000 0.231 153 S C 2.065 176.850 174.600 0.308 0.000 0.996 153 S CA 0.870 59.244 58.200 0.290 0.000 0.942 153 S CB 0.049 63.457 63.200 0.346 0.000 0.768 153 S HN 0.174 nan 8.310 nan 0.000 0.520 154 S N 1.245 117.064 115.700 0.198 0.000 2.327 154 S HA 0.138 4.597 4.470 -0.018 0.000 0.213 154 S C 1.664 176.341 174.600 0.129 0.000 1.032 154 S CA 0.639 58.934 58.200 0.158 0.000 0.960 154 S CB -0.539 62.766 63.200 0.176 0.000 0.900 154 S HN 0.462 nan 8.310 nan 0.000 0.469 155 I N 2.028 122.664 120.570 0.109 0.000 2.361 155 I HA 0.047 4.206 4.170 -0.018 0.000 0.251 155 I C 2.040 178.226 176.117 0.115 0.000 1.133 155 I CA 1.510 62.856 61.300 0.077 0.000 1.413 155 I CB -0.898 37.130 38.000 0.046 0.000 1.073 155 I HN 0.381 nan 8.210 nan 0.000 0.424 156 G N 0.399 109.246 108.800 0.077 0.000 2.418 156 G HA2 -0.259 3.690 3.960 -0.018 0.000 0.217 156 G HA3 -0.259 3.690 3.960 -0.018 0.000 0.217 156 G C 1.584 176.450 174.900 -0.058 0.000 1.158 156 G CA 0.967 46.054 45.100 -0.021 0.000 0.771 156 G HN 0.424 nan 8.290 nan 0.000 0.545 157 L N -0.227 121.011 121.223 0.024 0.000 2.056 157 L HA 0.148 4.477 4.340 -0.018 0.000 0.207 157 L C 2.430 179.252 176.870 -0.080 0.000 1.078 157 L CA 1.437 56.226 54.840 -0.086 0.000 0.749 157 L CB -0.743 41.208 42.059 -0.179 0.000 0.901 157 L HN 0.233 nan 8.230 nan 0.000 0.433 158 F N 0.410 120.298 119.950 -0.103 0.000 2.091 158 F HA -0.139 4.377 4.527 -0.019 0.000 0.299 158 F C 2.182 177.920 175.800 -0.102 0.000 1.103 158 F CA 1.921 59.864 58.000 -0.095 0.000 1.228 158 F CB -1.048 37.906 39.000 -0.078 0.000 0.984 158 F HN 0.121 nan 8.300 nan 0.000 0.477 159 G N -0.369 108.305 108.800 -0.211 0.000 2.440 159 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.218 159 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.218 159 G C 1.826 176.573 174.900 -0.255 0.000 1.154 159 G CA 0.994 45.951 45.100 -0.239 0.000 0.767 159 G HN 0.673 nan 8.290 nan 0.000 0.552 160 A N 0.516 123.135 122.820 -0.336 0.000 1.902 160 A HA 0.097 4.406 4.320 -0.018 0.000 0.217 160 A C 2.439 179.839 177.584 -0.308 0.000 1.181 160 A CA 1.346 53.199 52.037 -0.307 0.000 0.623 160 A CB -0.379 18.409 19.000 -0.353 0.000 0.818 160 A HN 0.359 nan 8.150 nan 0.000 0.443 161 L N -1.020 119.987 121.223 -0.360 0.000 2.156 161 L HA -0.086 4.243 4.340 -0.018 0.000 0.208 161 L C 3.017 179.615 176.870 -0.453 0.000 1.095 161 L CA 0.800 55.426 54.840 -0.356 0.000 0.770 161 L CB -0.583 41.316 42.059 -0.267 0.000 0.914 161 L HN 0.418 nan 8.230 nan 0.000 0.439 162 A N 0.376 122.853 122.820 -0.571 0.000 1.978 162 A HA -0.144 4.165 4.320 -0.018 0.000 0.220 162 A C 2.120 179.476 177.584 -0.381 0.000 1.170 162 A CA 1.883 53.552 52.037 -0.612 0.000 0.636 162 A CB -0.698 17.788 19.000 -0.856 0.000 0.810 162 A HN 0.353 nan 8.150 nan 0.000 0.448 163 V N -3.484 116.272 119.914 -0.264 0.000 3.649 163 V HA 0.116 4.225 4.120 -0.018 0.000 0.275 163 V C 1.618 177.622 176.094 -0.150 0.000 1.281 163 V CA 1.088 63.279 62.300 -0.182 0.000 1.143 163 V CB -0.474 31.275 31.823 -0.123 0.000 0.892 163 V HN 0.409 nan 8.190 nan 0.000 0.441 164 K N 1.377 121.678 120.400 -0.165 0.000 2.032 164 K HA -0.043 4.266 4.320 -0.018 0.000 0.209 164 K C -0.052 176.520 176.600 -0.046 0.000 1.048 164 K CA 2.130 58.358 56.287 -0.099 0.000 0.927 164 K CB -1.374 31.079 32.500 -0.078 0.000 0.712 164 K HN 0.474 nan 8.250 nan 0.000 0.441 165 P HA -0.156 nan 4.420 nan 0.000 0.219 165 P C 1.232 178.516 177.300 -0.025 0.000 1.146 165 P CA 1.366 64.472 63.100 0.010 0.000 0.808 165 P CB 0.005 31.732 31.700 0.045 0.000 0.779 166 S N -1.309 114.355 115.700 -0.060 0.000 2.423 166 S HA 0.007 4.466 4.470 -0.018 0.000 0.231 166 S C 1.928 176.493 174.600 -0.058 0.000 1.014 166 S CA 1.234 59.395 58.200 -0.066 0.000 0.965 166 S CB -1.487 61.654 63.200 -0.098 0.000 0.785 166 S HN 0.302 nan 8.310 nan 0.000 0.495 167 G N 0.490 109.257 108.800 -0.056 0.000 2.199 167 G HA2 -0.223 3.726 3.960 -0.018 0.000 0.254 167 G HA3 -0.223 3.726 3.960 -0.018 0.000 0.254 167 G C -0.030 174.835 174.900 -0.059 0.000 0.982 167 G CA 0.411 45.482 45.100 -0.049 0.000 0.632 167 G HN 0.590 nan 8.290 nan 0.000 0.529 168 L N 1.673 122.850 121.223 -0.077 0.000 2.360 168 L HA 0.641 4.970 4.340 -0.018 0.000 0.271 168 L C 1.432 178.251 176.870 -0.085 0.000 1.057 168 L CA -0.384 54.404 54.840 -0.086 0.000 0.803 168 L CB 1.515 43.506 42.059 -0.114 0.000 1.207 168 L HN 0.371 nan 8.230 nan 0.000 0.445 169 S N 0.301 115.957 115.700 -0.074 0.000 2.576 169 S HA 0.013 4.472 4.470 -0.018 0.000 0.272 169 S C 0.873 175.438 174.600 -0.058 0.000 1.352 169 S CA -0.312 57.858 58.200 -0.050 0.000 1.021 169 S CB 0.375 63.552 63.200 -0.039 0.000 0.887 169 S HN 0.559 nan 8.310 nan 0.000 0.542 170 F N 1.189 121.045 119.950 -0.157 0.000 2.095 170 F HA -0.120 4.396 4.527 -0.018 0.000 0.298 170 F C 2.500 178.185 175.800 -0.191 0.000 1.104 170 F CA 2.290 60.181 58.000 -0.182 0.000 1.232 170 F CB -0.388 38.503 39.000 -0.182 0.000 0.987 170 F HN 0.943 nan 8.300 nan 0.000 0.475 171 E N -0.406 119.760 120.200 -0.058 0.000 2.051 171 E HA -0.315 4.024 4.350 -0.018 0.000 0.192 171 E C 2.223 178.676 176.600 -0.245 0.000 0.991 171 E CA 1.290 57.602 56.400 -0.148 0.000 0.799 171 E CB -0.278 29.411 29.700 -0.019 0.000 0.748 171 E HN 0.438 nan 8.360 nan 0.000 0.449 172 Q N 0.603 120.296 119.800 -0.178 0.000 2.084 172 Q HA -0.126 4.203 4.340 -0.018 0.000 0.202 172 Q C 1.833 177.685 176.000 -0.247 0.000 0.978 172 Q CA 2.056 57.755 55.803 -0.173 0.000 0.844 172 Q CB -0.491 28.177 28.738 -0.116 0.000 0.898 172 Q HN 0.350 nan 8.270 nan 0.000 0.426 173 A N -0.095 122.543 122.820 -0.303 0.000 1.877 173 A HA -0.194 4.115 4.320 -0.018 0.000 0.216 173 A C 2.095 179.397 177.584 -0.469 0.000 1.186 173 A CA 1.886 53.716 52.037 -0.346 0.000 0.620 173 A CB -0.688 18.099 19.000 -0.355 0.000 0.822 173 A HN 0.521 nan 8.150 nan 0.000 0.443 174 M N -0.131 119.052 119.600 -0.695 0.000 2.080 174 M HA -0.203 4.266 4.480 -0.018 0.000 0.260 174 M C 2.156 177.893 176.300 -0.938 0.000 1.068 174 M CA 2.020 56.767 55.300 -0.922 0.000 1.109 174 M CB -0.613 31.277 32.600 -1.183 0.000 1.342 174 M HN 0.541 nan 8.290 nan 0.000 0.405 175 Q N -1.420 117.985 119.800 -0.659 0.000 2.020 175 Q HA -0.162 4.167 4.340 -0.018 0.000 0.202 175 Q C 1.970 177.832 176.000 -0.230 0.000 0.982 175 Q CA 2.288 57.875 55.803 -0.360 0.000 0.838 175 Q CB -0.506 28.142 28.738 -0.150 0.000 0.899 175 Q HN 0.518 nan 8.270 nan 0.000 0.423 176 T N 0.505 114.932 114.554 -0.211 0.000 2.821 176 T HA -0.084 4.255 4.350 -0.018 0.000 0.267 176 T C 1.653 176.275 174.700 -0.130 0.000 1.046 176 T CA 1.163 63.179 62.100 -0.140 0.000 1.139 176 T CB -0.034 68.758 68.868 -0.127 0.000 0.871 176 T HN 0.213 nan 8.240 nan 0.000 0.454 177 R N -0.365 120.027 120.500 -0.180 0.000 2.237 177 R HA 0.263 4.592 4.340 -0.018 0.000 0.195 177 R C 1.665 177.910 176.300 -0.092 0.000 0.956 177 R CA 0.305 56.327 56.100 -0.130 0.000 1.029 177 R CB 0.384 30.595 30.300 -0.149 0.000 0.972 177 R HN 0.231 nan 8.270 nan 0.000 0.493 178 V N -0.852 118.971 119.914 -0.151 0.000 3.134 178 V HA 0.025 4.134 4.120 -0.018 0.000 0.222 178 V C 1.439 177.593 176.094 0.100 0.000 1.247 178 V CA 0.485 62.769 62.300 -0.027 0.000 1.281 178 V CB -0.318 31.460 31.823 -0.075 0.000 1.169 178 V HN -0.031 nan 8.190 nan 0.000 0.512 179 F N 1.638 121.513 119.950 -0.126 0.000 2.075 179 F HA -0.143 4.373 4.527 -0.019 0.000 0.297 179 F C 2.638 178.360 175.800 -0.130 0.000 1.113 179 F CA 1.491 59.383 58.000 -0.179 0.000 1.218 179 F CB -1.285 37.525 39.000 -0.317 0.000 0.984 179 F HN 0.205 nan 8.300 nan 0.000 0.472 180 Q N -0.125 119.718 119.800 0.073 0.000 2.020 180 Q HA -0.153 4.176 4.340 -0.018 0.000 0.202 180 Q C -0.270 175.739 176.000 0.016 0.000 0.982 180 Q CA 1.738 57.546 55.803 0.009 0.000 0.838 180 Q CB -1.642 27.083 28.738 -0.022 0.000 0.899 180 Q HN 0.287 nan 8.270 nan 0.000 0.423 181 P HA -0.152 nan 4.420 nan 0.000 0.218 181 P C 0.757 178.088 177.300 0.052 0.000 1.148 181 P CA 1.254 64.371 63.100 0.029 0.000 0.822 181 P CB 0.016 31.734 31.700 0.031 0.000 0.784 182 L N -1.479 119.799 121.223 0.092 0.000 2.592 182 L HA 0.175 4.504 4.340 -0.018 0.000 0.227 182 L C 0.434 177.351 176.870 0.079 0.000 1.127 182 L CA 0.063 54.973 54.840 0.117 0.000 0.884 182 L CB -0.620 41.578 42.059 0.232 0.000 1.065 182 L HN -0.051 nan 8.230 nan 0.000 0.457 183 K N 0.563 120.985 120.400 0.037 0.000 3.117 183 K HA -0.170 4.139 4.320 -0.018 0.000 0.269 183 K C -0.215 176.365 176.600 -0.033 0.000 1.098 183 K CA 0.409 56.694 56.287 -0.003 0.000 0.785 183 K CB -1.885 30.619 32.500 0.007 0.000 1.242 183 K HN 0.320 nan 8.250 nan 0.000 0.491 184 L N 1.453 122.637 121.223 -0.065 0.000 2.387 184 L HA 0.130 4.459 4.340 -0.018 0.000 0.267 184 L C 0.948 177.570 176.870 -0.413 0.000 1.197 184 L CA -0.407 54.309 54.840 -0.207 0.000 1.070 184 L CB 0.057 41.965 42.059 -0.251 0.000 1.349 184 L HN 0.171 nan 8.230 nan 0.000 0.422 185 N N -0.025 118.463 118.700 -0.354 0.000 2.336 185 N HA 0.007 4.736 4.740 -0.018 0.000 0.189 185 N C 0.287 175.179 175.510 -1.031 0.000 1.113 185 N CA 0.429 53.140 53.050 -0.565 0.000 0.858 185 N CB 0.303 38.564 38.487 -0.377 0.000 0.970 185 N HN 0.555 nan 8.380 nan 0.000 0.471 186 H N -1.202 117.494 119.070 -0.624 0.000 2.587 186 H HA 0.332 4.876 4.556 -0.019 0.000 0.245 186 H C -0.640 174.098 175.328 -0.984 0.000 1.238 186 H CA -0.168 55.511 56.048 -0.616 0.000 0.963 186 H CB 0.409 30.089 29.762 -0.136 0.000 1.904 186 H HN -0.193 nan 8.280 nan 0.000 0.584 187 T N 0.513 114.151 114.554 -1.526 0.000 2.812 187 T HA 0.360 4.699 4.350 -0.018 0.000 0.282 187 T C -1.040 172.674 174.700 -1.644 0.000 0.990 187 T CA -0.632 60.608 62.100 -1.435 0.000 0.960 187 T CB 1.034 68.982 68.868 -1.533 0.000 0.948 187 T HN 0.291 nan 8.240 nan 0.000 0.438 188 W N 2.145 123.118 121.300 -0.546 0.000 2.998 188 W HA 0.552 5.202 4.660 -0.017 0.000 0.335 188 W C 0.585 176.965 176.519 -0.232 0.000 1.110 188 W CA -0.875 56.278 57.345 -0.320 0.000 1.230 188 W CB 0.959 30.236 29.460 -0.305 0.000 1.405 188 W HN 0.496 nan 8.180 nan 0.000 0.493 189 I N 1.581 122.239 120.570 0.147 0.000 2.400 189 I HA -0.061 4.098 4.170 -0.018 0.000 0.248 189 I C 0.040 176.160 176.117 0.005 0.000 1.109 189 I CA 0.878 62.214 61.300 0.059 0.000 1.425 189 I CB -0.104 37.947 38.000 0.086 0.000 1.094 189 I HN 0.375 nan 8.210 nan 0.000 0.425 190 N N -0.045 118.670 118.700 0.026 0.000 2.399 190 N HA 0.306 5.035 4.740 -0.018 0.000 0.280 190 N C -0.952 174.453 175.510 -0.175 0.000 1.008 190 N CA -0.380 52.627 53.050 -0.072 0.000 0.894 190 N CB 2.421 40.873 38.487 -0.059 0.000 1.273 190 N HN -0.221 nan 8.380 nan 0.000 0.486 191 V N 3.720 123.438 119.914 -0.327 0.000 2.446 191 V HA 0.167 4.276 4.120 -0.018 0.000 0.276 191 V C -1.784 173.981 176.094 -0.547 0.000 1.030 191 V CA -1.097 60.843 62.300 -0.599 0.000 1.033 191 V CB 0.022 31.440 31.823 -0.675 0.000 0.993 191 V HN 0.592 nan 8.190 nan 0.000 0.477 192 P HA 0.195 nan 4.420 nan 0.000 0.271 192 P C -2.036 175.040 177.300 -0.372 0.000 1.218 192 P CA -1.392 61.390 63.100 -0.531 0.000 0.780 192 P CB 0.130 31.422 31.700 -0.679 0.000 0.901 193 P HA -0.249 nan 4.420 nan 0.000 0.217 193 P C 1.175 178.391 177.300 -0.140 0.000 1.151 193 P CA 1.973 64.986 63.100 -0.146 0.000 0.849 193 P CB -0.345 31.296 31.700 -0.098 0.000 0.787 194 A N -0.320 122.400 122.820 -0.167 0.000 2.070 194 A HA -0.170 4.139 4.320 -0.018 0.000 0.220 194 A C 1.812 179.321 177.584 -0.126 0.000 1.159 194 A CA 1.434 53.397 52.037 -0.124 0.000 0.656 194 A CB -0.648 18.283 19.000 -0.115 0.000 0.800 194 A HN 0.134 nan 8.150 nan 0.000 0.453 195 E N -0.444 119.623 120.200 -0.221 0.000 2.498 195 E HA 0.024 4.363 4.350 -0.018 0.000 0.203 195 E C 1.180 177.700 176.600 -0.133 0.000 1.013 195 E CA 0.115 56.397 56.400 -0.197 0.000 0.927 195 E CB -0.119 29.331 29.700 -0.417 0.000 1.012 195 E HN 0.747 nan 8.360 nan 0.000 0.482 196 E N 1.582 121.717 120.200 -0.108 0.000 2.160 196 E HA -0.218 4.121 4.350 -0.018 0.000 0.195 196 E C 1.878 178.499 176.600 0.036 0.000 0.991 196 E CA 1.321 57.711 56.400 -0.016 0.000 0.810 196 E CB -0.221 29.477 29.700 -0.004 0.000 0.742 196 E HN 0.287 nan 8.360 nan 0.000 0.466 197 K N 0.643 121.057 120.400 0.023 0.000 2.281 197 K HA -0.125 4.184 4.320 -0.018 0.000 0.203 197 K C 1.335 177.967 176.600 0.055 0.000 1.046 197 K CA 1.429 57.744 56.287 0.047 0.000 0.938 197 K CB -0.027 32.493 32.500 0.033 0.000 0.737 197 K HN 0.017 nan 8.250 nan 0.000 0.458 198 N N -0.180 118.546 118.700 0.044 0.000 2.325 198 N HA -0.068 4.661 4.740 -0.018 0.000 0.182 198 N C -0.553 175.001 175.510 0.074 0.000 1.088 198 N CA 0.107 53.185 53.050 0.046 0.000 0.879 198 N CB 0.188 38.699 38.487 0.040 0.000 0.983 198 N HN 0.313 nan 8.380 nan 0.000 0.471 199 Y N 2.376 122.611 120.300 -0.109 0.000 2.539 199 Y HA 0.299 4.841 4.550 -0.014 0.000 0.352 199 Y C 0.504 176.318 175.900 -0.144 0.000 1.004 199 Y CA -1.110 56.881 58.100 -0.180 0.000 1.278 199 Y CB 0.288 38.569 38.460 -0.297 0.000 1.136 199 Y HN -0.030 nan 8.280 nan 0.000 0.528 200 A N 6.026 128.906 122.820 0.099 0.000 2.507 200 A HA -0.023 4.286 4.320 -0.018 0.000 0.235 200 A C -1.006 176.593 177.584 0.025 0.000 1.070 200 A CA -0.153 51.917 52.037 0.056 0.000 0.768 200 A CB 0.258 19.235 19.000 -0.038 0.000 1.011 200 A HN 0.924 nan 8.150 nan 0.000 0.502 201 W N 0.575 121.900 121.300 0.043 0.000 2.261 201 W HA 0.482 5.140 4.660 -0.004 0.000 0.323 201 W C 0.919 177.157 176.519 -0.468 0.000 1.243 201 W CA 0.576 57.752 57.345 -0.281 0.000 1.210 201 W CB 1.051 30.199 29.460 -0.521 0.000 1.149 201 W HN 0.936 nan 8.180 nan 0.000 0.562 202 G N 1.406 109.996 108.800 -0.350 0.000 2.476 202 G HA2 0.458 4.407 3.960 -0.018 0.000 0.286 202 G HA3 0.458 4.407 3.960 -0.018 0.000 0.286 202 G C -2.076 172.428 174.900 -0.659 0.000 1.177 202 G CA -0.470 44.160 45.100 -0.784 0.000 0.870 202 G HN 0.431 nan 8.290 nan 0.000 0.528 203 Y N -0.172 120.044 120.300 -0.139 0.000 2.338 203 Y HA 0.518 5.055 4.550 -0.021 0.000 0.333 203 Y C 0.471 176.365 175.900 -0.008 0.000 0.968 203 Y CA -0.774 57.300 58.100 -0.043 0.000 1.123 203 Y CB 2.168 40.609 38.460 -0.032 0.000 1.165 203 Y HN 0.485 nan 8.280 nan 0.000 0.452 204 R N 2.725 123.281 120.500 0.094 0.000 2.451 204 R HA 0.328 4.657 4.340 -0.018 0.000 0.307 204 R C -0.637 175.706 176.300 0.073 0.000 0.965 204 R CA -0.397 55.752 56.100 0.082 0.000 0.865 204 R CB 0.640 30.976 30.300 0.060 0.000 1.174 204 R HN 0.903 nan 8.270 nan 0.000 0.455 205 E N 2.685 122.928 120.200 0.072 0.000 2.476 205 E HA -0.261 4.078 4.350 -0.018 0.000 0.251 205 E C 0.599 177.231 176.600 0.054 0.000 1.130 205 E CA 0.802 57.233 56.400 0.052 0.000 0.736 205 E CB -1.158 28.563 29.700 0.035 0.000 1.298 205 E HN 1.184 nan 8.360 nan 0.000 0.400 206 G N -0.416 108.438 108.800 0.089 0.000 2.184 206 G HA2 -0.388 3.561 3.960 -0.018 0.000 0.264 206 G HA3 -0.388 3.561 3.960 -0.018 0.000 0.264 206 G C 0.299 175.289 174.900 0.150 0.000 0.975 206 G CA 0.631 45.791 45.100 0.099 0.000 0.642 206 G HN 0.189 nan 8.290 nan 0.000 0.536 207 K N 1.151 121.611 120.400 0.102 0.000 2.183 207 K HA 0.695 5.004 4.320 -0.018 0.000 0.274 207 K C 0.488 177.034 176.600 -0.089 0.000 1.009 207 K CA 0.172 56.467 56.287 0.013 0.000 0.888 207 K CB 1.182 33.669 32.500 -0.022 0.000 1.078 207 K HN 0.539 nan 8.250 nan 0.000 0.459 208 A N 3.676 126.336 122.820 -0.266 0.000 2.451 208 A HA 0.359 4.668 4.320 -0.018 0.000 0.266 208 A C -0.190 177.209 177.584 -0.309 0.000 1.119 208 A CA -0.424 51.249 52.037 -0.606 0.000 0.786 208 A CB -0.103 18.379 19.000 -0.864 0.000 1.061 208 A HN 0.498 nan 8.150 nan 0.000 0.503 209 V N 1.149 120.990 119.914 -0.121 0.000 2.925 209 V HA 0.679 4.788 4.120 -0.018 0.000 0.311 209 V C -0.709 175.483 176.094 0.163 0.000 1.104 209 V CA -0.814 61.530 62.300 0.074 0.000 0.954 209 V CB 1.205 33.062 31.823 0.057 0.000 1.022 209 V HN 0.948 nan 8.190 nan 0.000 0.427 210 H N 1.015 120.218 119.070 0.223 0.000 2.670 210 H HA 0.679 5.226 4.556 -0.015 0.000 0.361 210 H C -0.359 175.063 175.328 0.156 0.000 1.169 210 H CA -0.987 55.127 56.048 0.109 0.000 1.198 210 H CB 2.281 31.963 29.762 -0.133 0.000 1.700 210 H HN 0.793 nan 8.280 nan 0.000 0.542 211 V N 2.852 122.956 119.914 0.317 0.000 2.694 211 V HA -0.014 4.095 4.120 -0.018 0.000 0.306 211 V C 0.050 176.264 176.094 0.201 0.000 1.054 211 V CA 0.184 62.625 62.300 0.236 0.000 1.161 211 V CB 0.482 32.448 31.823 0.238 0.000 0.916 211 V HN 0.866 nan 8.190 nan 0.000 0.490 212 S N 7.092 122.895 115.700 0.171 0.000 2.586 212 S HA 0.601 5.060 4.470 -0.018 0.000 0.274 212 S C -2.453 172.233 174.600 0.145 0.000 1.281 212 S CA -1.226 57.057 58.200 0.138 0.000 1.035 212 S CB 0.985 64.248 63.200 0.104 0.000 0.962 212 S HN 0.752 nan 8.310 nan 0.000 0.512 213 P HA 0.453 nan 4.420 nan 0.000 0.266 213 P C 0.046 177.394 177.300 0.080 0.000 1.195 213 P CA 0.124 63.266 63.100 0.070 0.000 0.768 213 P CB 0.303 32.026 31.700 0.037 0.000 0.838 214 G N 0.413 109.253 108.800 0.067 0.000 2.698 214 G HA2 0.559 4.508 3.960 -0.018 0.000 0.293 214 G HA3 0.559 4.508 3.960 -0.018 0.000 0.293 214 G C -1.322 173.573 174.900 -0.009 0.000 1.437 214 G CA -0.520 44.620 45.100 0.067 0.000 0.852 214 G HN 0.541 nan 8.290 nan 0.000 0.499 215 A N 0.407 123.210 122.820 -0.027 0.000 2.540 215 A HA 0.513 4.822 4.320 -0.018 0.000 0.239 215 A C 1.412 178.947 177.584 -0.082 0.000 1.061 215 A CA 0.643 52.645 52.037 -0.058 0.000 0.758 215 A CB -0.417 18.545 19.000 -0.063 0.000 0.991 215 A HN 1.756 nan 8.150 nan 0.000 0.502 216 L N 0.318 121.458 121.223 -0.139 0.000 4.232 216 L HA -0.325 4.004 4.340 -0.018 0.000 0.415 216 L C 1.240 177.891 176.870 -0.364 0.000 1.168 216 L CA 0.691 55.402 54.840 -0.214 0.000 0.966 216 L CB -1.792 40.210 42.059 -0.095 0.000 2.052 216 L HN 1.009 nan 8.230 nan 0.000 0.887 217 D N 0.327 120.458 120.400 -0.448 0.000 2.097 217 D HA -0.149 4.480 4.640 -0.018 0.000 0.195 217 D C 1.974 177.832 176.300 -0.738 0.000 0.989 217 D CA 1.475 54.913 54.000 -0.938 0.000 0.827 217 D CB -0.155 40.257 40.800 -0.646 0.000 0.966 217 D HN 0.437 nan 8.370 nan 0.000 0.456 218 A N 0.709 123.266 122.820 -0.439 0.000 1.908 218 A HA -0.231 4.078 4.320 -0.018 0.000 0.218 218 A C 2.110 179.473 177.584 -0.368 0.000 1.181 218 A CA 2.033 53.897 52.037 -0.287 0.000 0.627 218 A CB -0.667 18.244 19.000 -0.148 0.000 0.818 218 A HN 0.232 nan 8.150 nan 0.000 0.445 219 E N -0.606 119.190 120.200 -0.673 0.000 2.158 219 E HA 0.172 4.511 4.350 -0.018 0.000 0.191 219 E C 2.001 178.444 176.600 -0.261 0.000 0.982 219 E CA 1.187 57.129 56.400 -0.763 0.000 0.823 219 E CB -0.210 28.988 29.700 -0.836 0.000 0.766 219 E HN 0.588 nan 8.360 nan 0.000 0.468 220 A N -0.405 122.272 122.820 -0.238 0.000 2.035 220 A HA 0.097 4.406 4.320 -0.018 0.000 0.208 220 A C 0.854 178.513 177.584 0.125 0.000 1.206 220 A CA 0.624 52.653 52.037 -0.013 0.000 0.773 220 A CB 0.008 19.068 19.000 0.099 0.000 0.878 220 A HN 0.404 nan 8.150 nan 0.000 0.469 221 Y N -4.253 116.054 120.300 0.012 0.000 2.998 221 Y HA 0.479 5.017 4.550 -0.019 0.000 0.264 221 Y C 0.819 176.735 175.900 0.027 0.000 1.092 221 Y CA -0.359 57.764 58.100 0.039 0.000 1.247 221 Y CB -0.351 38.135 38.460 0.043 0.000 1.283 221 Y HN 0.003 nan 8.280 nan 0.000 0.605 222 G N 0.776 109.516 108.800 -0.100 0.000 3.337 222 G HA2 0.397 4.346 3.960 -0.018 0.000 0.246 222 G HA3 0.397 4.346 3.960 -0.018 0.000 0.246 222 G C -0.371 174.499 174.900 -0.050 0.000 1.131 222 G CA 0.030 45.068 45.100 -0.104 0.000 0.773 222 G HN 0.110 nan 8.290 nan 0.000 0.544 223 V N 0.530 120.426 119.914 -0.030 0.000 2.567 223 V HA 0.459 4.568 4.120 -0.018 0.000 0.289 223 V C -0.341 175.674 176.094 -0.132 0.000 1.049 223 V CA -0.558 61.676 62.300 -0.109 0.000 0.969 223 V CB 1.571 33.271 31.823 -0.206 0.000 0.995 223 V HN 0.140 nan 8.190 nan 0.000 0.471 224 K N 2.308 122.591 120.400 -0.195 0.000 2.270 224 K HA 0.797 5.107 4.320 -0.018 0.000 0.255 224 K C -0.558 175.924 176.600 -0.197 0.000 0.936 224 K CA -0.193 55.975 56.287 -0.199 0.000 0.809 224 K CB 2.026 34.321 32.500 -0.343 0.000 1.131 224 K HN 0.698 nan 8.250 nan 0.000 0.427 225 S N 0.135 115.781 115.700 -0.089 0.000 2.625 225 S HA 0.603 5.062 4.470 -0.018 0.000 0.271 225 S C -1.174 173.478 174.600 0.087 0.000 1.161 225 S CA -0.728 57.413 58.200 -0.099 0.000 0.820 225 S CB 1.016 64.123 63.200 -0.155 0.000 1.137 225 S HN 0.681 nan 8.310 nan 0.000 0.470 226 T N 0.189 114.779 114.554 0.060 0.000 2.912 226 T HA 0.515 4.854 4.350 -0.018 0.000 0.280 226 T C 1.260 176.041 174.700 0.134 0.000 0.989 226 T CA -0.533 61.648 62.100 0.135 0.000 0.995 226 T CB 0.770 69.654 68.868 0.027 0.000 1.077 226 T HN 0.434 nan 8.240 nan 0.000 0.531 227 I N 0.686 121.345 120.570 0.148 0.000 2.361 227 I HA -0.052 4.107 4.170 -0.018 0.000 0.251 227 I C 2.354 178.536 176.117 0.108 0.000 1.133 227 I CA 1.462 62.846 61.300 0.141 0.000 1.413 227 I CB -0.557 37.541 38.000 0.165 0.000 1.073 227 I HN 0.810 nan 8.210 nan 0.000 0.424 228 E N -0.058 120.089 120.200 -0.089 0.000 2.047 228 E HA -0.216 4.123 4.350 -0.018 0.000 0.191 228 E C 1.691 178.331 176.600 0.067 0.000 0.987 228 E CA 1.420 57.752 56.400 -0.114 0.000 0.799 228 E CB -0.156 29.369 29.700 -0.292 0.000 0.752 228 E HN 0.471 nan 8.360 nan 0.000 0.449 229 D N 0.126 120.546 120.400 0.033 0.000 2.144 229 D HA -0.115 4.514 4.640 -0.018 0.000 0.200 229 D C 1.828 178.222 176.300 0.156 0.000 0.978 229 D CA 0.895 54.924 54.000 0.048 0.000 0.833 229 D CB 0.008 40.764 40.800 -0.073 0.000 0.961 229 D HN 0.070 nan 8.370 nan 0.000 0.470 230 M N 0.203 119.914 119.600 0.184 0.000 2.229 230 M HA 0.014 4.483 4.480 -0.018 0.000 0.264 230 M C 2.209 178.680 176.300 0.286 0.000 1.063 230 M CA 0.636 56.108 55.300 0.286 0.000 1.114 230 M CB -1.005 31.747 32.600 0.253 0.000 1.387 230 M HN -0.023 nan 8.290 nan 0.000 0.420 231 A N -0.103 122.864 122.820 0.245 0.000 1.902 231 A HA -0.177 4.132 4.320 -0.018 0.000 0.217 231 A C 2.397 180.055 177.584 0.124 0.000 1.181 231 A CA 1.685 53.835 52.037 0.188 0.000 0.623 231 A CB -0.662 18.499 19.000 0.268 0.000 0.818 231 A HN 0.436 nan 8.150 nan 0.000 0.443 232 R N -1.419 119.176 120.500 0.159 0.000 2.075 232 R HA -0.163 4.166 4.340 -0.018 0.000 0.232 232 R C 2.157 178.561 176.300 0.174 0.000 1.126 232 R CA 1.455 57.630 56.100 0.125 0.000 0.963 232 R CB -0.363 30.013 30.300 0.127 0.000 0.858 232 R HN 0.844 nan 8.270 nan 0.000 0.435 233 W N 0.568 121.889 121.300 0.034 0.000 2.335 233 W HA -0.230 4.419 4.660 -0.017 0.000 0.311 233 W C 1.474 177.936 176.519 -0.095 0.000 1.213 233 W CA 1.257 58.616 57.345 0.024 0.000 1.274 233 W CB -0.078 29.441 29.460 0.099 0.000 1.148 233 W HN -0.043 nan 8.180 nan 0.000 0.498 234 V N 0.966 120.812 119.914 -0.115 0.000 2.343 234 V HA -0.348 3.761 4.120 -0.018 0.000 0.247 234 V C 2.347 178.106 176.094 -0.558 0.000 1.051 234 V CA 2.432 64.453 62.300 -0.465 0.000 1.036 234 V CB -1.189 30.486 31.823 -0.246 0.000 0.654 234 V HN 0.179 nan 8.190 nan 0.000 0.451 235 Q N 0.492 120.116 119.800 -0.294 0.000 2.084 235 Q HA -0.165 4.164 4.340 -0.018 0.000 0.202 235 Q C 2.324 178.143 176.000 -0.302 0.000 0.978 235 Q CA 2.292 57.935 55.803 -0.266 0.000 0.844 235 Q CB -0.512 28.140 28.738 -0.143 0.000 0.898 235 Q HN 0.625 nan 8.270 nan 0.000 0.426 236 S N 0.449 115.986 115.700 -0.271 0.000 2.382 236 S HA -0.066 4.393 4.470 -0.018 0.000 0.228 236 S C 1.532 175.881 174.600 -0.418 0.000 1.027 236 S CA 1.175 59.223 58.200 -0.254 0.000 0.991 236 S CB -0.284 62.842 63.200 -0.123 0.000 0.823 236 S HN 0.491 nan 8.310 nan 0.000 0.469 237 N N 0.948 119.224 118.700 -0.707 0.000 2.416 237 N HA 0.142 4.871 4.740 -0.018 0.000 0.177 237 N C 1.517 176.546 175.510 -0.801 0.000 1.036 237 N CA 0.448 52.988 53.050 -0.850 0.000 0.901 237 N CB -0.075 37.648 38.487 -1.274 0.000 0.976 237 N HN 0.337 nan 8.380 nan 0.000 0.444 238 L N 0.452 121.200 121.223 -0.792 0.000 2.156 238 L HA -0.016 4.314 4.340 -0.018 0.000 0.208 238 L C 0.417 177.120 176.870 -0.278 0.000 1.095 238 L CA 1.020 55.566 54.840 -0.490 0.000 0.770 238 L CB 0.154 41.961 42.059 -0.420 0.000 0.914 238 L HN -0.106 nan 8.230 nan 0.000 0.439 239 K N -0.399 119.843 120.400 -0.263 0.000 3.029 239 K HA 0.244 4.553 4.320 -0.018 0.000 0.169 239 K C -2.012 174.498 176.600 -0.149 0.000 1.090 239 K CA -1.319 54.864 56.287 -0.173 0.000 0.883 239 K CB 0.990 33.403 32.500 -0.145 0.000 1.080 239 K HN -0.090 nan 8.250 nan 0.000 0.613 240 P HA -0.061 nan 4.420 nan 0.000 0.219 240 P C 1.058 178.316 177.300 -0.070 0.000 1.150 240 P CA 0.683 63.717 63.100 -0.109 0.000 0.814 240 P CB 0.333 31.973 31.700 -0.099 0.000 0.787 241 L N -0.336 120.847 121.223 -0.066 0.000 2.610 241 L HA 0.025 4.354 4.340 -0.018 0.000 0.232 241 L C 1.161 178.004 176.870 -0.045 0.000 1.149 241 L CA 0.757 55.568 54.840 -0.048 0.000 0.872 241 L CB -0.691 41.341 42.059 -0.046 0.000 0.992 241 L HN -0.102 nan 8.230 nan 0.000 0.447 242 D N 0.109 120.477 120.400 -0.054 0.000 2.349 242 D HA 0.218 4.847 4.640 -0.018 0.000 0.214 242 D C 0.800 177.078 176.300 -0.038 0.000 1.063 242 D CA 0.243 54.215 54.000 -0.047 0.000 0.847 242 D CB 0.626 41.392 40.800 -0.057 0.000 0.933 242 D HN 0.238 nan 8.370 nan 0.000 0.513 243 I N 1.722 122.271 120.570 -0.035 0.000 2.529 243 I HA 0.009 4.168 4.170 -0.018 0.000 0.284 243 I C 1.482 177.591 176.117 -0.012 0.000 1.082 243 I CA -0.366 60.923 61.300 -0.019 0.000 1.406 243 I CB 0.871 38.865 38.000 -0.011 0.000 1.405 243 I HN -0.229 nan 8.210 nan 0.000 0.548 244 N N 3.823 122.519 118.700 -0.007 0.000 2.171 244 N HA -0.082 4.647 4.740 -0.018 0.000 0.184 244 N C 0.115 175.623 175.510 -0.004 0.000 1.021 244 N CA 0.865 53.911 53.050 -0.007 0.000 0.854 244 N CB -0.056 38.428 38.487 -0.006 0.000 0.994 244 N HN 0.555 nan 8.380 nan 0.000 0.426 245 E N 1.857 122.057 120.200 0.001 0.000 2.292 245 E HA -0.009 4.330 4.350 -0.018 0.000 0.265 245 E C 1.128 177.730 176.600 0.003 0.000 1.093 245 E CA 0.017 56.418 56.400 0.002 0.000 0.922 245 E CB 0.552 30.255 29.700 0.006 0.000 1.001 245 E HN 0.307 nan 8.360 nan 0.000 0.444 246 K N 1.670 122.070 120.400 -0.000 0.000 2.026 246 K HA -0.188 4.121 4.320 -0.018 0.000 0.208 246 K C 1.695 178.299 176.600 0.006 0.000 1.048 246 K CA 1.813 58.100 56.287 0.001 0.000 0.929 246 K CB -0.497 32.002 32.500 -0.001 0.000 0.713 246 K HN 0.527 nan 8.250 nan 0.000 0.439 247 T N 0.025 114.583 114.554 0.007 0.000 2.951 247 T HA -0.056 4.283 4.350 -0.018 0.000 0.268 247 T C 1.908 176.622 174.700 0.023 0.000 1.073 247 T CA 0.603 62.711 62.100 0.013 0.000 1.134 247 T CB -0.173 68.699 68.868 0.006 0.000 0.884 247 T HN 0.100 nan 8.240 nan 0.000 0.479 248 L N 1.300 122.538 121.223 0.024 0.000 2.072 248 L HA 0.084 4.413 4.340 -0.018 0.000 0.205 248 L C 2.797 179.692 176.870 0.042 0.000 1.079 248 L CA 1.801 56.667 54.840 0.044 0.000 0.752 248 L CB -1.045 41.043 42.059 0.048 0.000 0.906 248 L HN 0.412 nan 8.230 nan 0.000 0.436 249 Q N -0.830 118.982 119.800 0.021 0.000 2.061 249 Q HA -0.329 4.000 4.340 -0.018 0.000 0.204 249 Q C 2.246 178.253 176.000 0.011 0.000 0.984 249 Q CA 2.342 58.148 55.803 0.005 0.000 0.846 249 Q CB -0.207 28.528 28.738 -0.006 0.000 0.902 249 Q HN 0.633 nan 8.270 nan 0.000 0.421 250 Q N -0.198 119.614 119.800 0.019 0.000 2.119 250 Q HA -0.067 4.262 4.340 -0.018 0.000 0.201 250 Q C 1.916 177.947 176.000 0.052 0.000 0.972 250 Q CA 1.953 57.773 55.803 0.028 0.000 0.847 250 Q CB -0.744 28.010 28.738 0.026 0.000 0.903 250 Q HN 0.523 nan 8.270 nan 0.000 0.433 251 G N 0.707 109.546 108.800 0.065 0.000 2.446 251 G HA2 -0.258 3.692 3.960 -0.018 0.000 0.217 251 G HA3 -0.258 3.692 3.960 -0.018 0.000 0.217 251 G C 1.426 176.401 174.900 0.124 0.000 1.168 251 G CA 1.094 46.254 45.100 0.100 0.000 0.771 251 G HN 0.426 nan 8.290 nan 0.000 0.551 252 I N 0.108 120.734 120.570 0.094 0.000 2.163 252 I HA -0.210 3.950 4.170 -0.018 0.000 0.243 252 I C 3.065 179.221 176.117 0.065 0.000 1.085 252 I CA 1.086 62.430 61.300 0.073 0.000 1.347 252 I CB -0.193 37.794 38.000 -0.022 0.000 1.044 252 I HN 0.135 nan 8.210 nan 0.000 0.408 253 Q N 0.434 120.255 119.800 0.035 0.000 2.096 253 Q HA -0.171 4.158 4.340 -0.018 0.000 0.204 253 Q C 2.394 178.431 176.000 0.061 0.000 0.982 253 Q CA 1.586 57.402 55.803 0.022 0.000 0.850 253 Q CB -0.379 28.360 28.738 0.002 0.000 0.901 253 Q HN 0.557 nan 8.270 nan 0.000 0.422 254 L N -0.146 121.138 121.223 0.103 0.000 2.141 254 L HA -0.127 4.202 4.340 -0.018 0.000 0.209 254 L C 2.344 179.372 176.870 0.264 0.000 1.094 254 L CA 0.952 55.891 54.840 0.165 0.000 0.763 254 L CB -0.533 41.631 42.059 0.175 0.000 0.908 254 L HN 0.094 nan 8.230 nan 0.000 0.437 255 A N -0.826 122.149 122.820 0.258 0.000 2.067 255 A HA -0.162 4.147 4.320 -0.018 0.000 0.219 255 A C 2.046 179.868 177.584 0.396 0.000 1.158 255 A CA 1.082 53.329 52.037 0.349 0.000 0.661 255 A CB -0.220 19.020 19.000 0.400 0.000 0.801 255 A HN 0.489 nan 8.150 nan 0.000 0.452 256 Q N 0.020 119.967 119.800 0.245 0.000 2.280 256 Q HA 0.186 4.515 4.340 -0.018 0.000 0.201 256 Q C -0.147 175.883 176.000 0.050 0.000 0.890 256 Q CA -0.314 55.570 55.803 0.135 0.000 0.947 256 Q CB 0.418 29.154 28.738 -0.004 0.000 1.081 256 Q HN 0.492 nan 8.270 nan 0.000 0.502 257 S N 0.992 116.710 115.700 0.029 0.000 2.585 257 S HA 0.221 4.680 4.470 -0.018 0.000 0.273 257 S C 0.065 174.489 174.600 -0.294 0.000 1.339 257 S CA -0.163 57.900 58.200 -0.229 0.000 1.028 257 S CB 0.587 63.515 63.200 -0.453 0.000 0.906 257 S HN 0.225 nan 8.310 nan 0.000 0.528 258 R N 1.430 121.711 120.500 -0.364 0.000 2.198 258 R HA 0.262 4.591 4.340 -0.018 0.000 0.339 258 R C -0.378 175.745 176.300 -0.295 0.000 1.020 258 R CA -0.134 55.855 56.100 -0.185 0.000 0.864 258 R CB 0.410 30.563 30.300 -0.244 0.000 1.105 258 R HN 0.688 nan 8.270 nan 0.000 0.463 259 Y N 0.622 120.934 120.300 0.019 0.000 2.479 259 Y HA 0.165 4.704 4.550 -0.018 0.000 0.283 259 Y C 0.111 175.720 175.900 -0.484 0.000 1.109 259 Y CA 0.244 58.196 58.100 -0.247 0.000 1.239 259 Y CB 0.572 38.901 38.460 -0.219 0.000 1.108 259 Y HN 0.455 nan 8.280 nan 0.000 0.548 260 W N -0.149 121.340 121.300 0.316 0.000 3.127 260 W HA 0.536 5.185 4.660 -0.018 0.000 0.330 260 W C -0.927 175.727 176.519 0.223 0.000 1.187 260 W CA -0.974 56.512 57.345 0.235 0.000 1.198 260 W CB 1.169 30.751 29.460 0.203 0.000 1.408 260 W HN -0.454 nan 8.180 nan 0.000 0.529 261 Q N 1.257 121.280 119.800 0.372 0.000 2.333 261 Q HA 0.672 5.001 4.340 -0.018 0.000 0.267 261 Q C -1.115 174.922 176.000 0.061 0.000 1.012 261 Q CA -0.320 55.534 55.803 0.084 0.000 0.824 261 Q CB 1.879 30.616 28.738 -0.001 0.000 1.290 261 Q HN 0.457 nan 8.270 nan 0.000 0.449 262 T N 3.293 117.831 114.554 -0.027 0.000 2.930 262 T HA 0.543 4.883 4.350 -0.018 0.000 0.313 262 T C 0.225 174.879 174.700 -0.076 0.000 1.019 262 T CA 0.198 62.285 62.100 -0.022 0.000 1.004 262 T CB 1.133 70.009 68.868 0.014 0.000 0.987 262 T HN 1.003 nan 8.240 nan 0.000 0.456 263 G N 4.025 112.780 108.800 -0.075 0.000 2.596 263 G HA2 -0.292 3.657 3.960 -0.018 0.000 0.304 263 G HA3 -0.292 3.657 3.960 -0.018 0.000 0.304 263 G C 0.389 175.206 174.900 -0.138 0.000 1.189 263 G CA 0.558 45.608 45.100 -0.083 0.000 0.986 263 G HN 0.633 nan 8.290 nan 0.000 0.548 264 D N 1.288 121.612 120.400 -0.126 0.000 2.339 264 D HA 0.260 4.889 4.640 -0.018 0.000 0.217 264 D C 1.301 177.475 176.300 -0.210 0.000 1.050 264 D CA 1.082 54.995 54.000 -0.144 0.000 0.856 264 D CB 0.101 40.861 40.800 -0.067 0.000 0.922 264 D HN 0.589 nan 8.370 nan 0.000 0.518 265 M N -0.814 118.660 119.600 -0.211 0.000 2.472 265 M HA 0.512 4.981 4.480 -0.018 0.000 0.331 265 M C -1.258 174.881 176.300 -0.267 0.000 1.170 265 M CA -0.740 54.495 55.300 -0.107 0.000 1.009 265 M CB 1.239 33.893 32.600 0.091 0.000 1.672 265 M HN -0.264 nan 8.290 nan 0.000 0.453 266 Y N 0.242 120.661 120.300 0.197 0.000 2.393 266 Y HA 0.596 5.135 4.550 -0.018 0.000 0.341 266 Y C -0.411 175.660 175.900 0.285 0.000 0.988 266 Y CA -0.661 57.570 58.100 0.218 0.000 1.078 266 Y CB 1.825 40.379 38.460 0.156 0.000 1.203 266 Y HN 0.704 nan 8.280 nan 0.000 0.453 267 Q N 1.951 122.047 119.800 0.494 0.000 2.296 267 Q HA 0.549 4.878 4.340 -0.018 0.000 0.257 267 Q C -0.024 176.290 176.000 0.523 0.000 0.942 267 Q CA -0.211 55.885 55.803 0.489 0.000 0.939 267 Q CB 1.153 30.200 28.738 0.516 0.000 1.198 267 Q HN 0.892 nan 8.270 nan 0.000 0.429 268 G N 2.772 111.849 108.800 0.462 0.000 2.736 268 G HA2 0.491 4.440 3.960 -0.018 0.000 0.229 268 G HA3 0.491 4.440 3.960 -0.018 0.000 0.229 268 G C -0.922 174.156 174.900 0.296 0.000 1.380 268 G CA -0.859 44.535 45.100 0.491 0.000 1.040 268 G HN 0.608 nan 8.290 nan 0.000 0.568 269 L N 1.124 122.490 121.223 0.238 0.000 2.270 269 L HA 0.454 4.783 4.340 -0.018 0.000 0.286 269 L C 1.406 178.317 176.870 0.069 0.000 1.059 269 L CA 0.409 55.255 54.840 0.009 0.000 0.839 269 L CB 0.421 42.465 42.059 -0.025 0.000 1.221 269 L HN 1.036 nan 8.230 nan 0.000 0.431 270 G N 2.051 110.860 108.800 0.014 0.000 4.039 270 G HA2 -0.307 3.642 3.960 -0.018 0.000 0.220 270 G HA3 -0.307 3.642 3.960 -0.018 0.000 0.220 270 G C 0.047 174.978 174.900 0.051 0.000 1.391 270 G CA -0.146 44.951 45.100 -0.005 0.000 0.920 270 G HN 0.522 nan 8.290 nan 0.000 0.599 271 W N 2.289 123.712 121.300 0.205 0.000 2.137 271 W HA 0.563 5.212 4.660 -0.018 0.000 0.344 271 W C 0.842 177.503 176.519 0.236 0.000 1.286 271 W CA -0.118 57.343 57.345 0.194 0.000 1.240 271 W CB 0.379 29.928 29.460 0.149 0.000 1.141 271 W HN 0.341 nan 8.180 nan 0.000 0.579 272 E N 1.382 121.924 120.200 0.571 0.000 2.256 272 E HA 0.579 4.918 4.350 -0.018 0.000 0.267 272 E C -0.928 175.978 176.600 0.511 0.000 0.892 272 E CA -1.175 55.529 56.400 0.506 0.000 0.775 272 E CB 1.874 31.853 29.700 0.465 0.000 1.207 272 E HN 0.167 nan 8.360 nan 0.000 0.420 273 M N 1.837 121.694 119.600 0.428 0.000 2.501 273 M HA 0.465 4.934 4.480 -0.018 0.000 0.293 273 M C -1.562 174.973 176.300 0.392 0.000 1.192 273 M CA -0.356 55.141 55.300 0.328 0.000 0.886 273 M CB 1.769 34.499 32.600 0.217 0.000 1.710 273 M HN 0.307 nan 8.290 nan 0.000 0.457 274 L N 0.540 121.959 121.223 0.327 0.000 2.371 274 L HA 0.566 4.895 4.340 -0.018 0.000 0.262 274 L C -0.663 176.396 176.870 0.313 0.000 1.006 274 L CA -0.722 54.314 54.840 0.327 0.000 0.818 274 L CB 1.735 43.903 42.059 0.181 0.000 1.354 274 L HN 0.551 nan 8.230 nan 0.000 0.415 275 D N 0.897 121.477 120.400 0.300 0.000 2.424 275 D HA -0.036 4.593 4.640 -0.018 0.000 0.244 275 D C -0.894 175.566 176.300 0.266 0.000 1.134 275 D CA 0.247 54.383 54.000 0.227 0.000 0.881 275 D CB 1.108 42.010 40.800 0.170 0.000 1.191 275 D HN 0.367 nan 8.370 nan 0.000 0.445 276 W N 4.540 125.897 121.300 0.095 0.000 2.417 276 W HA 0.271 4.920 4.660 -0.018 0.000 0.317 276 W C -2.259 174.306 176.519 0.076 0.000 1.121 276 W CA -1.729 55.683 57.345 0.111 0.000 1.208 276 W CB 1.249 30.791 29.460 0.136 0.000 1.253 276 W HN 0.247 nan 8.180 nan 0.000 0.533 277 P HA 0.371 nan 4.420 nan 0.000 0.276 277 P C -1.460 175.537 177.300 -0.505 0.000 1.244 277 P CA -0.231 62.136 63.100 -1.223 0.000 0.801 277 P CB 2.498 33.586 31.700 -1.021 0.000 1.006 278 V N 1.146 120.784 119.914 -0.459 0.000 3.000 278 V HA 0.345 4.454 4.120 -0.018 0.000 0.300 278 V C -1.322 174.648 176.094 -0.207 0.000 1.251 278 V CA -0.835 61.339 62.300 -0.209 0.000 0.972 278 V CB 2.169 33.933 31.823 -0.099 0.000 1.065 278 V HN 0.882 nan 8.190 nan 0.000 0.431 279 N N 6.720 125.229 118.700 -0.320 0.000 2.515 279 N HA 0.578 5.307 4.740 -0.018 0.000 0.279 279 N C -1.941 173.170 175.510 -0.666 0.000 1.164 279 N CA -1.504 51.188 53.050 -0.597 0.000 0.982 279 N CB 1.012 39.205 38.487 -0.490 0.000 1.170 279 N HN 0.349 nan 8.380 nan 0.000 0.474 280 P HA -0.164 nan 4.420 nan 0.000 0.217 280 P C 0.176 177.266 177.300 -0.350 0.000 1.148 280 P CA 1.282 64.030 63.100 -0.586 0.000 0.828 280 P CB 0.165 31.538 31.700 -0.545 0.000 0.783 281 D N -0.775 119.424 120.400 -0.335 0.000 2.218 281 D HA -0.102 4.527 4.640 -0.018 0.000 0.204 281 D C 2.107 178.301 176.300 -0.176 0.000 0.976 281 D CA 1.148 55.017 54.000 -0.218 0.000 0.853 281 D CB -0.472 40.208 40.800 -0.199 0.000 0.939 281 D HN 0.164 nan 8.370 nan 0.000 0.481 282 S N -0.593 114.984 115.700 -0.205 0.000 2.446 282 S HA 0.039 4.498 4.470 -0.018 0.000 0.225 282 S C 2.015 176.535 174.600 -0.134 0.000 1.016 282 S CA 0.002 58.110 58.200 -0.154 0.000 0.943 282 S CB 0.042 63.148 63.200 -0.156 0.000 0.786 282 S HN 0.142 nan 8.310 nan 0.000 0.508 283 I N 1.110 121.567 120.570 -0.189 0.000 2.252 283 I HA -0.044 4.115 4.170 -0.018 0.000 0.245 283 I C 1.172 177.297 176.117 0.013 0.000 1.102 283 I CA 0.204 61.425 61.300 -0.132 0.000 1.385 283 I CB -0.459 37.376 38.000 -0.275 0.000 1.064 283 I HN 0.233 nan 8.210 nan 0.000 0.414 291 I N 1.903 122.465 120.570 -0.014 0.000 2.315 291 I HA 0.193 4.352 4.170 -0.018 0.000 0.291 291 I C 1.391 177.513 176.117 0.008 0.000 1.006 291 I CA 0.129 61.426 61.300 -0.004 0.000 1.265 291 I CB 1.216 39.210 38.000 -0.010 0.000 1.387 291 I HN 0.115 nan 8.210 nan 0.000 0.475 292 A N 7.098 129.931 122.820 0.022 0.000 1.968 292 A HA 0.063 4.372 4.320 -0.018 0.000 0.217 292 A C 0.843 178.460 177.584 0.054 0.000 1.169 292 A CA 0.988 53.046 52.037 0.036 0.000 0.638 292 A CB 0.218 19.238 19.000 0.033 0.000 0.812 292 A HN 0.670 nan 8.150 nan 0.000 0.446 293 L N -1.382 119.874 121.223 0.055 0.000 2.528 293 L HA 0.641 4.970 4.340 -0.018 0.000 0.267 293 L C -1.378 175.535 176.870 0.072 0.000 0.961 293 L CA -0.599 54.288 54.840 0.079 0.000 0.866 293 L CB 1.918 44.028 42.059 0.085 0.000 1.248 293 L HN 0.059 nan 8.230 nan 0.000 0.404 294 A N 4.507 127.372 122.820 0.075 0.000 2.545 294 A HA 0.807 5.116 4.320 -0.018 0.000 0.300 294 A C -0.234 177.388 177.584 0.063 0.000 1.252 294 A CA -0.104 51.963 52.037 0.049 0.000 0.753 294 A CB 1.080 20.084 19.000 0.006 0.000 1.144 294 A HN 0.876 nan 8.150 nan 0.000 0.457 295 A N 3.209 126.078 122.820 0.081 0.000 2.362 295 A HA 0.726 5.035 4.320 -0.018 0.000 0.276 295 A C 0.159 177.685 177.584 -0.097 0.000 1.153 295 A CA -0.316 51.741 52.037 0.033 0.000 0.813 295 A CB 0.321 19.402 19.000 0.136 0.000 1.081 295 A HN 0.656 nan 8.150 nan 0.000 0.507 296 R N 2.438 122.838 120.500 -0.166 0.000 2.575 296 R HA 0.438 4.767 4.340 -0.018 0.000 0.293 296 R C -3.196 172.967 176.300 -0.228 0.000 0.983 296 R CA -2.141 53.864 56.100 -0.157 0.000 0.887 296 R CB 1.727 31.979 30.300 -0.080 0.000 1.184 296 R HN 0.405 nan 8.270 nan 0.000 0.445 297 P HA 0.030 nan 4.420 nan 0.000 0.268 297 P C -0.314 176.925 177.300 -0.102 0.000 1.205 297 P CA -0.280 62.705 63.100 -0.192 0.000 0.771 297 P CB 0.650 32.268 31.700 -0.136 0.000 0.858 298 V N 0.123 119.990 119.914 -0.079 0.000 2.715 298 V HA 0.577 4.686 4.120 -0.018 0.000 0.310 298 V C -0.306 175.908 176.094 0.201 0.000 1.054 298 V CA -0.982 61.354 62.300 0.059 0.000 0.928 298 V CB 2.019 33.828 31.823 -0.022 0.000 1.007 298 V HN 0.340 nan 8.190 nan 0.000 0.437 299 K N 2.943 123.510 120.400 0.278 0.000 2.235 299 K HA 0.759 5.068 4.320 -0.018 0.000 0.266 299 K C 0.059 176.890 176.600 0.385 0.000 0.980 299 K CA -0.376 56.078 56.287 0.279 0.000 0.849 299 K CB 1.603 34.197 32.500 0.156 0.000 1.098 299 K HN 1.173 nan 8.250 nan 0.000 0.445 300 A N 4.998 128.004 122.820 0.309 0.000 2.477 300 A HA 0.236 4.546 4.320 -0.018 0.000 0.246 300 A C -0.016 177.525 177.584 -0.072 0.000 1.078 300 A CA -0.282 51.703 52.037 -0.086 0.000 0.770 300 A CB 0.058 18.948 19.000 -0.183 0.000 1.011 300 A HN 0.633 nan 8.150 nan 0.000 0.494 301 I N 2.960 123.427 120.570 -0.172 0.000 2.291 301 I HA 0.244 4.403 4.170 -0.018 0.000 0.290 301 I C 0.067 176.091 176.117 -0.154 0.000 1.050 301 I CA 0.337 61.578 61.300 -0.099 0.000 1.245 301 I CB 0.237 38.195 38.000 -0.071 0.000 1.405 301 I HN 0.503 nan 8.210 nan 0.000 0.478 302 T N 7.625 122.121 114.554 -0.096 0.000 2.912 302 T HA 0.451 4.790 4.350 -0.018 0.000 0.326 302 T C -1.633 173.030 174.700 -0.062 0.000 1.080 302 T CA -0.870 61.179 62.100 -0.085 0.000 1.000 302 T CB 1.225 70.061 68.868 -0.053 0.000 1.008 302 T HN 0.454 nan 8.240 nan 0.000 0.473 303 P HA 0.518 nan 4.420 nan 0.000 0.278 303 P C -3.026 174.188 177.300 -0.145 0.000 1.266 303 P CA -2.013 61.031 63.100 -0.095 0.000 0.807 303 P CB 0.002 31.660 31.700 -0.069 0.000 1.094 304 P HA 0.054 nan 4.420 nan 0.000 0.266 304 P C -0.320 176.812 177.300 -0.280 0.000 1.195 304 P CA 0.405 63.300 63.100 -0.342 0.000 0.768 304 P CB -0.089 31.236 31.700 -0.624 0.000 0.838 305 T N 5.501 119.889 114.554 -0.276 0.000 2.814 305 T HA 0.221 4.560 4.350 -0.018 0.000 0.297 305 T C -2.106 172.455 174.700 -0.232 0.000 0.956 305 T CA -1.027 60.938 62.100 -0.224 0.000 1.123 305 T CB -0.265 68.460 68.868 -0.238 0.000 0.902 305 T HN 0.275 nan 8.240 nan 0.000 0.528 306 P HA 0.184 nan 4.420 nan 0.000 0.268 306 P C -0.380 176.843 177.300 -0.128 0.000 1.208 306 P CA -0.444 62.574 63.100 -0.138 0.000 0.777 306 P CB 0.289 31.932 31.700 -0.095 0.000 0.875 307 A N 2.478 125.237 122.820 -0.101 0.000 2.589 307 A HA -0.005 4.304 4.320 -0.018 0.000 0.259 307 A C 0.206 177.735 177.584 -0.091 0.000 1.000 307 A CA 0.341 52.325 52.037 -0.088 0.000 0.847 307 A CB -0.953 18.008 19.000 -0.064 0.000 0.885 307 A HN 0.365 nan 8.150 nan 0.000 0.508 308 V N 5.997 125.850 119.914 -0.102 0.000 2.432 308 V HA 0.123 4.232 4.120 -0.018 0.000 0.271 308 V C 1.565 177.621 176.094 -0.064 0.000 1.046 308 V CA -0.209 62.040 62.300 -0.085 0.000 0.945 308 V CB 0.863 32.624 31.823 -0.103 0.000 0.992 308 V HN 1.049 nan 8.190 nan 0.000 0.471 309 R N 3.590 124.061 120.500 -0.049 0.000 2.120 309 R HA -0.043 4.286 4.340 -0.018 0.000 0.234 309 R C 1.457 177.744 176.300 -0.022 0.000 1.123 309 R CA 1.303 57.376 56.100 -0.044 0.000 0.975 309 R CB -0.071 30.205 30.300 -0.040 0.000 0.866 309 R HN 0.763 nan 8.270 nan 0.000 0.446 310 A N 1.358 124.188 122.820 0.018 0.000 3.074 310 A HA 0.192 4.501 4.320 -0.018 0.000 0.251 310 A C -0.472 177.200 177.584 0.145 0.000 1.695 310 A CA 0.118 52.216 52.037 0.102 0.000 1.343 310 A CB -0.017 19.052 19.000 0.115 0.000 1.078 310 A HN 0.038 nan 8.150 nan 0.000 0.644 311 S N -0.040 115.706 115.700 0.075 0.000 2.568 311 S HA 0.488 4.947 4.470 -0.018 0.000 0.293 311 S C -0.833 173.807 174.600 0.066 0.000 1.089 311 S CA -0.584 57.672 58.200 0.094 0.000 0.945 311 S CB 1.132 64.314 63.200 -0.031 0.000 1.077 311 S HN 0.651 nan 8.310 nan 0.000 0.485 312 W N 4.151 125.446 121.300 -0.008 0.000 2.342 312 W HA 0.511 5.159 4.660 -0.019 0.000 0.310 312 W C -1.726 174.631 176.519 -0.270 0.000 1.128 312 W CA -0.483 56.776 57.345 -0.144 0.000 1.322 312 W CB 0.432 29.928 29.460 0.060 0.000 1.251 312 W HN 0.313 nan 8.180 nan 0.000 0.439 313 V N 7.659 127.139 119.914 -0.724 0.000 2.398 313 V HA 0.398 4.507 4.120 -0.018 0.000 0.286 313 V C -0.033 175.630 176.094 -0.719 0.000 1.026 313 V CA -0.331 61.492 62.300 -0.795 0.000 0.868 313 V CB 1.183 32.050 31.823 -1.594 0.000 0.982 313 V HN 0.655 nan 8.190 nan 0.000 0.443 314 H N 2.518 121.489 119.070 -0.166 0.000 2.981 314 H HA 0.898 5.443 4.556 -0.018 0.000 0.327 314 H C -1.276 174.290 175.328 0.398 0.000 1.342 314 H CA -1.283 54.787 56.048 0.037 0.000 1.123 314 H CB 2.214 32.017 29.762 0.069 0.000 1.851 314 H HN 0.440 nan 8.280 nan 0.000 0.531 315 K N 1.281 121.763 120.400 0.137 0.000 2.570 315 K HA 0.255 4.564 4.320 -0.018 0.000 0.256 315 K C -1.308 175.375 176.600 0.139 0.000 0.939 315 K CA -0.090 56.234 56.287 0.061 0.000 0.833 315 K CB 2.059 34.600 32.500 0.068 0.000 1.318 315 K HN 0.915 nan 8.250 nan 0.000 0.433 316 T N 0.025 114.699 114.554 0.199 0.000 2.913 316 T HA 0.827 5.167 4.350 -0.018 0.000 0.287 316 T C 0.363 175.182 174.700 0.197 0.000 1.008 316 T CA -0.429 61.845 62.100 0.291 0.000 1.067 316 T CB 1.527 70.489 68.868 0.156 0.000 0.996 316 T HN 0.613 nan 8.240 nan 0.000 0.513 317 G N -0.437 108.481 108.800 0.197 0.000 2.706 317 G HA2 0.739 4.688 3.960 -0.018 0.000 0.297 317 G HA3 0.739 4.688 3.960 -0.018 0.000 0.297 317 G C -1.483 173.521 174.900 0.172 0.000 1.403 317 G CA -0.687 44.527 45.100 0.190 0.000 0.954 317 G HN 1.125 nan 8.290 nan 0.000 0.500 318 A N 0.667 123.587 122.820 0.167 0.000 2.549 318 A HA 0.964 5.273 4.320 -0.018 0.000 0.297 318 A C 0.043 177.726 177.584 0.164 0.000 1.061 318 A CA 0.013 52.150 52.037 0.166 0.000 0.690 318 A CB 1.743 20.808 19.000 0.109 0.000 1.287 318 A HN 1.725 nan 8.150 nan 0.000 0.402 319 T N -1.750 112.938 114.554 0.223 0.000 2.807 319 T HA 0.630 4.969 4.350 -0.018 0.000 0.277 319 T C 1.374 176.193 174.700 0.198 0.000 1.006 319 T CA 0.131 62.344 62.100 0.189 0.000 1.006 319 T CB 0.981 70.006 68.868 0.261 0.000 1.274 319 T HN 1.479 nan 8.240 nan 0.000 0.569 320 G N -0.217 108.681 108.800 0.165 0.000 2.469 320 G HA2 0.083 4.032 3.960 -0.018 0.000 0.220 320 G HA3 0.083 4.032 3.960 -0.018 0.000 0.220 320 G C 1.175 176.172 174.900 0.162 0.000 1.136 320 G CA 0.725 45.907 45.100 0.137 0.000 0.759 320 G HN 1.175 nan 8.290 nan 0.000 0.562 321 G N -1.481 107.465 108.800 0.242 0.000 3.228 321 G HA2 0.477 4.426 3.960 -0.018 0.000 0.245 321 G HA3 0.477 4.426 3.960 -0.018 0.000 0.245 321 G C -0.378 174.513 174.900 -0.015 0.000 1.051 321 G CA -0.462 44.699 45.100 0.102 0.000 0.809 321 G HN 0.196 nan 8.290 nan 0.000 0.531 322 F N -0.384 119.701 119.950 0.225 0.000 2.599 322 F HA 0.698 5.214 4.527 -0.019 0.000 0.311 322 F C 0.295 176.232 175.800 0.229 0.000 1.076 322 F CA -1.154 57.017 58.000 0.284 0.000 0.937 322 F CB 2.497 41.689 39.000 0.320 0.000 1.282 322 F HN 0.007 nan 8.300 nan 0.000 0.460 323 G N 0.891 109.956 108.800 0.441 0.000 2.723 323 G HA2 0.582 4.531 3.960 -0.018 0.000 0.295 323 G HA3 0.582 4.531 3.960 -0.018 0.000 0.295 323 G C -1.576 173.485 174.900 0.269 0.000 1.464 323 G CA -0.594 44.650 45.100 0.240 0.000 1.012 323 G HN 0.559 nan 8.290 nan 0.000 0.522 324 S N 0.263 116.100 115.700 0.228 0.000 2.600 324 S HA 0.804 5.263 4.470 -0.018 0.000 0.300 324 S C -1.646 173.141 174.600 0.310 0.000 1.087 324 S CA -0.635 57.716 58.200 0.252 0.000 0.965 324 S CB 1.998 65.341 63.200 0.238 0.000 1.089 324 S HN 0.658 nan 8.310 nan 0.000 0.496 325 Y N 0.499 120.897 120.300 0.163 0.000 2.482 325 Y HA 0.577 5.116 4.550 -0.019 0.000 0.334 325 Y C -1.830 174.207 175.900 0.228 0.000 1.091 325 Y CA -0.740 57.471 58.100 0.185 0.000 1.027 325 Y CB 1.051 39.622 38.460 0.185 0.000 1.306 325 Y HN 0.478 nan 8.280 nan 0.000 0.446 326 V N 4.369 124.083 119.914 -0.333 0.000 2.638 326 V HA 0.973 5.083 4.120 -0.018 0.000 0.306 326 V C -0.869 174.961 176.094 -0.440 0.000 1.052 326 V CA -0.340 61.867 62.300 -0.155 0.000 0.885 326 V CB 1.506 33.484 31.823 0.258 0.000 0.999 326 V HN 0.989 nan 8.190 nan 0.000 0.424 327 A N 4.670 127.268 122.820 -0.370 0.000 2.520 327 A HA 1.023 5.332 4.320 -0.018 0.000 0.298 327 A C -1.276 176.002 177.584 -0.509 0.000 1.051 327 A CA -0.504 51.154 52.037 -0.632 0.000 0.690 327 A CB 1.748 20.224 19.000 -0.873 0.000 1.281 327 A HN 1.426 nan 8.150 nan 0.000 0.402 328 F N -0.584 118.894 119.950 -0.787 0.000 2.668 328 F HA 0.850 5.366 4.527 -0.019 0.000 0.309 328 F C -1.369 174.042 175.800 -0.649 0.000 1.117 328 F CA -1.280 56.332 58.000 -0.648 0.000 0.951 328 F CB 1.365 40.057 39.000 -0.512 0.000 1.323 328 F HN 0.296 nan 8.300 nan 0.000 0.451 329 I N 2.352 122.708 120.570 -0.357 0.000 2.495 329 I HA 0.318 4.477 4.170 -0.018 0.000 0.277 329 I C -2.173 173.824 176.117 -0.199 0.000 1.045 329 I CA -1.833 59.223 61.300 -0.407 0.000 1.135 329 I CB 1.824 39.422 38.000 -0.670 0.000 1.241 329 I HN 0.374 nan 8.210 nan 0.000 0.469 330 P HA -0.216 nan 4.420 nan 0.000 0.216 330 P C 1.454 178.697 177.300 -0.095 0.000 1.153 330 P CA 1.179 64.241 63.100 -0.064 0.000 0.858 330 P CB 0.399 32.074 31.700 -0.043 0.000 0.789 331 E N -0.222 119.925 120.200 -0.090 0.000 2.171 331 E HA -0.206 4.133 4.350 -0.018 0.000 0.197 331 E C 1.310 177.865 176.600 -0.076 0.000 0.997 331 E CA 1.436 57.802 56.400 -0.058 0.000 0.810 331 E CB -0.349 29.350 29.700 -0.002 0.000 0.738 331 E HN 0.022 nan 8.360 nan 0.000 0.467 332 K N 0.083 120.405 120.400 -0.129 0.000 2.358 332 K HA 0.093 4.402 4.320 -0.018 0.000 0.200 332 K C -0.384 176.122 176.600 -0.158 0.000 1.030 332 K CA 0.430 56.635 56.287 -0.136 0.000 1.097 332 K CB 0.474 32.867 32.500 -0.177 0.000 0.862 332 K HN 0.205 nan 8.250 nan 0.000 0.534 333 E N 0.725 120.834 120.200 -0.152 0.000 2.360 333 E HA -0.237 4.102 4.350 -0.018 0.000 0.238 333 E C -0.528 175.977 176.600 -0.158 0.000 1.186 333 E CA 0.256 56.561 56.400 -0.158 0.000 0.719 333 E CB -1.828 27.774 29.700 -0.163 0.000 1.236 333 E HN 0.043 nan 8.360 nan 0.000 0.386 334 L N -0.272 120.860 121.223 -0.153 0.000 2.386 334 L HA 0.816 5.145 4.340 -0.018 0.000 0.271 334 L C 0.101 176.895 176.870 -0.126 0.000 0.993 334 L CA 0.221 54.989 54.840 -0.121 0.000 0.819 334 L CB 2.149 44.123 42.059 -0.142 0.000 1.294 334 L HN 0.107 nan 8.230 nan 0.000 0.414 335 G N 3.987 112.741 108.800 -0.076 0.000 2.623 335 G HA2 0.625 4.574 3.960 -0.018 0.000 0.290 335 G HA3 0.625 4.574 3.960 -0.018 0.000 0.290 335 G C -2.225 172.662 174.900 -0.021 0.000 1.437 335 G CA -0.462 44.593 45.100 -0.076 0.000 0.798 335 G HN 0.793 nan 8.290 nan 0.000 0.488 336 I N -0.158 120.404 120.570 -0.014 0.000 2.752 336 I HA 0.635 4.794 4.170 -0.018 0.000 0.295 336 I C -1.337 174.835 176.117 0.091 0.000 1.219 336 I CA -0.969 60.370 61.300 0.066 0.000 1.030 336 I CB 2.312 40.370 38.000 0.096 0.000 1.259 336 I HN 0.381 nan 8.210 nan 0.000 0.423 337 V N 7.274 127.280 119.914 0.154 0.000 2.588 337 V HA 0.533 4.642 4.120 -0.018 0.000 0.304 337 V C -0.453 175.767 176.094 0.210 0.000 1.042 337 V CA -0.452 61.956 62.300 0.180 0.000 0.877 337 V CB 1.814 33.755 31.823 0.197 0.000 0.996 337 V HN 0.642 nan 8.190 nan 0.000 0.425 338 M N 6.107 125.844 119.600 0.228 0.000 2.142 338 M HA 0.605 5.074 4.480 -0.018 0.000 0.299 338 M C -1.319 175.077 176.300 0.160 0.000 0.960 338 M CA -0.138 55.297 55.300 0.226 0.000 0.920 338 M CB 1.819 34.604 32.600 0.309 0.000 1.541 338 M HN 0.393 nan 8.290 nan 0.000 0.429 339 L N 2.942 124.155 121.223 -0.017 0.000 2.356 339 L HA 0.978 5.307 4.340 -0.018 0.000 0.277 339 L C -0.423 176.250 176.870 -0.329 0.000 0.996 339 L CA -0.693 53.980 54.840 -0.279 0.000 0.822 339 L CB 1.773 43.337 42.059 -0.825 0.000 1.256 339 L HN 0.792 nan 8.230 nan 0.000 0.413 340 A N 1.960 124.857 122.820 0.128 0.000 2.454 340 A HA 0.597 4.906 4.320 -0.018 0.000 0.302 340 A C -0.396 177.548 177.584 0.599 0.000 1.079 340 A CA -0.747 51.519 52.037 0.383 0.000 0.731 340 A CB 1.323 20.566 19.000 0.404 0.000 1.299 340 A HN 0.752 nan 8.150 nan 0.000 0.413 341 N N 1.045 120.045 118.700 0.500 0.000 2.575 341 N HA 0.166 4.895 4.740 -0.018 0.000 0.275 341 N C -0.464 175.069 175.510 0.038 0.000 1.202 341 N CA -0.108 52.954 53.050 0.020 0.000 0.945 341 N CB 0.218 38.671 38.487 -0.057 0.000 1.247 341 N HN 0.607 nan 8.380 nan 0.000 0.510 342 K N 0.129 120.645 120.400 0.192 0.000 2.525 342 K HA 0.238 4.547 4.320 -0.018 0.000 0.254 342 K C -1.543 175.250 176.600 0.322 0.000 0.934 342 K CA -0.697 55.721 56.287 0.218 0.000 0.802 342 K CB 1.226 33.853 32.500 0.211 0.000 1.295 342 K HN -0.050 nan 8.250 nan 0.000 0.433 343 N N 3.961 122.802 118.700 0.234 0.000 2.663 343 N HA 0.099 4.828 4.740 -0.018 0.000 0.250 343 N C -1.416 174.199 175.510 0.175 0.000 1.129 343 N CA -0.154 53.006 53.050 0.184 0.000 0.995 343 N CB -0.169 38.403 38.487 0.141 0.000 1.324 343 N HN 0.461 nan 8.380 nan 0.000 0.512 344 Y N 1.355 121.706 120.300 0.084 0.000 2.453 344 Y HA 0.761 5.300 4.550 -0.019 0.000 0.326 344 Y C -2.497 173.428 175.900 0.042 0.000 1.186 344 Y CA -3.343 54.790 58.100 0.054 0.000 1.200 344 Y CB -0.362 38.126 38.460 0.046 0.000 1.247 344 Y HN 0.253 nan 8.280 nan 0.000 0.482 345 P HA 0.016 nan 4.420 nan 0.000 0.262 345 P C 0.054 177.267 177.300 -0.145 0.000 1.182 345 P CA 0.329 63.410 63.100 -0.031 0.000 0.761 345 P CB 0.701 32.424 31.700 0.040 0.000 0.795 346 N N 4.655 123.262 118.700 -0.156 0.000 2.094 346 N HA -0.141 4.588 4.740 -0.018 0.000 0.191 346 N C -0.862 174.558 175.510 -0.150 0.000 1.023 346 N CA 1.815 54.755 53.050 -0.184 0.000 0.857 346 N CB -1.850 36.558 38.487 -0.132 0.000 1.013 346 N HN 0.454 nan 8.380 nan 0.000 0.426 347 P HA -0.063 nan 4.420 nan 0.000 0.218 347 P C 1.021 178.303 177.300 -0.031 0.000 1.148 347 P CA 1.445 64.508 63.100 -0.061 0.000 0.822 347 P CB -0.061 31.614 31.700 -0.041 0.000 0.784 348 A N -0.049 122.782 122.820 0.019 0.000 1.930 348 A HA -0.197 4.112 4.320 -0.018 0.000 0.217 348 A C 2.208 179.873 177.584 0.134 0.000 1.175 348 A CA 1.308 53.409 52.037 0.105 0.000 0.627 348 A CB -0.904 18.226 19.000 0.217 0.000 0.815 348 A HN 0.105 nan 8.150 nan 0.000 0.443 349 R N -0.607 119.923 120.500 0.049 0.000 2.070 349 R HA -0.078 4.251 4.340 -0.018 0.000 0.233 349 R C 1.997 178.212 176.300 -0.142 0.000 1.137 349 R CA 1.537 57.622 56.100 -0.026 0.000 0.945 349 R CB -0.767 29.369 30.300 -0.273 0.000 0.845 349 R HN 0.352 nan 8.270 nan 0.000 0.430 350 V N 1.870 121.617 119.914 -0.278 0.000 2.343 350 V HA -0.223 3.886 4.120 -0.018 0.000 0.247 350 V C 1.653 177.827 176.094 0.134 0.000 1.051 350 V CA 1.892 64.116 62.300 -0.127 0.000 1.036 350 V CB -0.507 31.264 31.823 -0.087 0.000 0.654 350 V HN 0.241 nan 8.190 nan 0.000 0.451 351 D N 0.563 121.007 120.400 0.074 0.000 2.104 351 D HA -0.165 4.464 4.640 -0.018 0.000 0.194 351 D C 2.228 178.663 176.300 0.224 0.000 0.994 351 D CA 1.848 55.921 54.000 0.122 0.000 0.830 351 D CB -0.344 40.491 40.800 0.058 0.000 0.959 351 D HN 0.445 nan 8.370 nan 0.000 0.452 352 A N 0.887 123.818 122.820 0.185 0.000 1.873 352 A HA 0.000 4.309 4.320 -0.018 0.000 0.215 352 A C 2.318 180.056 177.584 0.256 0.000 1.186 352 A CA 2.263 54.409 52.037 0.182 0.000 0.616 352 A CB -0.802 18.276 19.000 0.130 0.000 0.823 352 A HN 0.233 nan 8.150 nan 0.000 0.442 353 A N -1.592 121.440 122.820 0.353 0.000 1.908 353 A HA -0.201 4.108 4.320 -0.018 0.000 0.218 353 A C 2.025 179.939 177.584 0.550 0.000 1.181 353 A CA 1.601 53.924 52.037 0.477 0.000 0.627 353 A CB -0.959 18.497 19.000 0.759 0.000 0.818 353 A HN 0.835 nan 8.150 nan 0.000 0.445 354 W N 0.525 122.078 121.300 0.422 0.000 2.358 354 W HA -0.177 4.472 4.660 -0.019 0.000 0.303 354 W C 2.369 179.034 176.519 0.244 0.000 1.208 354 W CA 1.867 59.421 57.345 0.348 0.000 1.274 354 W CB -0.004 29.510 29.460 0.091 0.000 1.138 354 W HN 0.321 nan 8.180 nan 0.000 0.515 355 Q N 0.276 120.334 119.800 0.431 0.000 2.096 355 Q HA -0.213 4.116 4.340 -0.018 0.000 0.204 355 Q C 2.211 178.236 176.000 0.042 0.000 0.982 355 Q CA 2.184 58.128 55.803 0.234 0.000 0.850 355 Q CB -0.866 28.009 28.738 0.229 0.000 0.901 355 Q HN 0.479 nan 8.270 nan 0.000 0.422 356 I N 0.313 120.929 120.570 0.077 0.000 2.163 356 I HA -0.269 3.890 4.170 -0.018 0.000 0.240 356 I C 2.323 178.432 176.117 -0.013 0.000 1.081 356 I CA 0.908 62.222 61.300 0.024 0.000 1.353 356 I CB -0.295 37.732 38.000 0.045 0.000 1.054 356 I HN 0.122 nan 8.210 nan 0.000 0.407 357 L N 0.318 121.547 121.223 0.009 0.000 2.093 357 L HA -0.209 4.120 4.340 -0.018 0.000 0.208 357 L C 2.405 179.206 176.870 -0.115 0.000 1.085 357 L CA 1.339 56.158 54.840 -0.034 0.000 0.755 357 L CB -0.871 41.182 42.059 -0.011 0.000 0.904 357 L HN 0.443 nan 8.230 nan 0.000 0.435 358 N N 0.715 119.225 118.700 -0.317 0.000 2.166 358 N HA -0.183 4.546 4.740 -0.018 0.000 0.186 358 N C 1.787 177.188 175.510 -0.182 0.000 1.019 358 N CA 1.297 54.101 53.050 -0.410 0.000 0.856 358 N CB 0.179 37.920 38.487 -1.244 0.000 0.993 358 N HN 0.305 nan 8.380 nan 0.000 0.426 359 A N 0.698 123.433 122.820 -0.141 0.000 2.067 359 A HA 0.013 4.322 4.320 -0.018 0.000 0.219 359 A C 2.019 179.591 177.584 -0.020 0.000 1.158 359 A CA 0.651 52.653 52.037 -0.059 0.000 0.661 359 A CB -0.171 18.802 19.000 -0.046 0.000 0.801 359 A HN 0.344 nan 8.150 nan 0.000 0.452 360 L N -0.924 120.299 121.223 0.000 0.000 2.590 360 L HA 0.093 4.422 4.340 -0.018 0.000 0.227 360 L C 1.002 177.965 176.870 0.155 0.000 1.099 360 L CA -0.173 54.715 54.840 0.079 0.000 0.872 360 L CB -0.053 42.064 42.059 0.097 0.000 1.088 360 L HN 0.568 nan 8.230 nan 0.000 0.479 361 Q N 0.000 119.853 119.800 0.089 0.000 2.315 361 Q HA 0.000 4.329 4.340 -0.018 0.000 0.214 361 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 361 Q CB 0.000 28.801 28.738 0.105 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481