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 2hdu_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.509 177.584 -0.126 0.000 1.274 4 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 4 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 5 P HA 0.091 nan 4.420 nan 0.000 0.264 5 P C 0.684 177.902 177.300 -0.137 0.000 1.179 5 P CA 0.235 63.222 63.100 -0.188 0.000 0.763 5 P CB 0.497 32.024 31.700 -0.288 0.000 0.806 6 Q N 1.869 121.623 119.800 -0.077 0.000 2.135 6 Q HA -0.285 4.044 4.340 -0.020 0.000 0.204 6 Q C 1.965 177.930 176.000 -0.058 0.000 0.981 6 Q CA 1.528 57.308 55.803 -0.039 0.000 0.856 6 Q CB -0.067 28.657 28.738 -0.024 0.000 0.902 6 Q HN 0.508 nan 8.270 nan 0.000 0.425 7 Q N 0.108 119.843 119.800 -0.108 0.000 2.084 7 Q HA -0.190 4.138 4.340 -0.020 0.000 0.202 7 Q C 1.956 177.865 176.000 -0.152 0.000 0.978 7 Q CA 1.543 57.272 55.803 -0.123 0.000 0.844 7 Q CB -0.088 28.556 28.738 -0.157 0.000 0.898 7 Q HN 0.516 nan 8.270 nan 0.000 0.426 8 I N 0.650 121.085 120.570 -0.225 0.000 2.202 8 I HA -0.276 3.882 4.170 -0.020 0.000 0.242 8 I C 1.902 177.962 176.117 -0.096 0.000 1.091 8 I CA 1.292 62.461 61.300 -0.218 0.000 1.368 8 I CB -0.485 37.306 38.000 -0.347 0.000 1.058 8 I HN 0.314 nan 8.210 nan 0.000 0.410 9 N N 0.889 119.608 118.700 0.032 0.000 2.036 9 N HA -0.233 4.495 4.740 -0.020 0.000 0.195 9 N C 1.366 176.952 175.510 0.126 0.000 1.037 9 N CA 1.770 54.936 53.050 0.193 0.000 0.855 9 N CB -0.131 38.497 38.487 0.235 0.000 1.033 9 N HN 0.312 nan 8.380 nan 0.000 0.423 10 D N 0.600 121.032 120.400 0.054 0.000 2.097 10 D HA -0.090 4.538 4.640 -0.020 0.000 0.197 10 D C 1.903 178.206 176.300 0.005 0.000 0.984 10 D CA 0.526 54.555 54.000 0.048 0.000 0.826 10 D CB -0.318 40.490 40.800 0.013 0.000 0.973 10 D HN 0.181 nan 8.370 nan 0.000 0.460 11 I N 0.466 121.003 120.570 -0.056 0.000 2.315 11 I HA -0.198 3.960 4.170 -0.020 0.000 0.248 11 I C 2.067 178.119 176.117 -0.108 0.000 1.117 11 I CA 0.868 62.124 61.300 -0.073 0.000 1.404 11 I CB -0.098 37.851 38.000 -0.086 0.000 1.071 11 I HN -0.188 nan 8.210 nan 0.000 0.419 12 V N 0.315 120.099 119.914 -0.217 0.000 2.261 12 V HA -0.345 3.763 4.120 -0.020 0.000 0.246 12 V C 2.396 178.351 176.094 -0.232 0.000 1.047 12 V CA 2.494 64.582 62.300 -0.354 0.000 1.015 12 V CB -1.118 30.165 31.823 -0.900 0.000 0.642 12 V HN 0.489 nan 8.190 nan 0.000 0.446 13 H N -0.245 118.786 119.070 -0.066 0.000 2.387 13 H HA -0.057 4.487 4.556 -0.020 0.000 0.299 13 H C 2.509 177.857 175.328 0.035 0.000 1.090 13 H CA 1.500 57.607 56.048 0.097 0.000 1.332 13 H CB -0.034 29.807 29.762 0.132 0.000 1.386 13 H HN 0.276 nan 8.280 nan 0.000 0.516 14 R N -0.519 120.043 120.500 0.104 0.000 2.189 14 R HA -0.053 4.275 4.340 -0.020 0.000 0.223 14 R C 1.621 177.924 176.300 0.004 0.000 1.092 14 R CA 1.561 57.691 56.100 0.050 0.000 0.989 14 R CB 0.059 30.376 30.300 0.029 0.000 0.876 14 R HN 0.300 nan 8.270 nan 0.000 0.457 15 T N 0.705 115.243 114.554 -0.027 0.000 2.901 15 T HA 0.088 4.426 4.350 -0.020 0.000 0.252 15 T C 1.770 176.408 174.700 -0.104 0.000 1.035 15 T CA 0.461 62.532 62.100 -0.048 0.000 1.142 15 T CB 0.181 69.023 68.868 -0.043 0.000 0.869 15 T HN 0.003 nan 8.240 nan 0.000 0.442 16 I N 1.754 122.216 120.570 -0.180 0.000 2.480 16 I HA -0.038 4.120 4.170 -0.020 0.000 0.251 16 I C 2.568 178.427 176.117 -0.430 0.000 1.124 16 I CA 1.137 62.207 61.300 -0.383 0.000 1.444 16 I CB -1.680 35.909 38.000 -0.686 0.000 1.098 16 I HN 0.225 nan 8.210 nan 0.000 0.428 17 T N 2.675 117.081 114.554 -0.246 0.000 2.635 17 T HA -0.107 4.232 4.350 -0.020 0.000 0.267 17 T C -0.352 174.269 174.700 -0.131 0.000 1.040 17 T CA 1.946 63.958 62.100 -0.146 0.000 1.156 17 T CB -1.365 67.536 68.868 0.055 0.000 0.863 17 T HN 0.231 nan 8.240 nan 0.000 0.430 18 P HA 0.011 nan 4.420 nan 0.000 0.218 18 P C 1.647 178.885 177.300 -0.104 0.000 1.149 18 P CA 0.535 63.593 63.100 -0.071 0.000 0.817 18 P CB -0.197 31.480 31.700 -0.039 0.000 0.785 19 L N -0.537 120.597 121.223 -0.148 0.000 2.017 19 L HA -0.124 4.204 4.340 -0.020 0.000 0.208 19 L C 2.275 179.000 176.870 -0.243 0.000 1.073 19 L CA 1.783 56.517 54.840 -0.178 0.000 0.745 19 L CB -1.186 40.754 42.059 -0.198 0.000 0.894 19 L HN -0.170 nan 8.230 nan 0.000 0.432 20 I N -0.572 119.825 120.570 -0.288 0.000 2.226 20 I HA -0.296 3.863 4.170 -0.020 0.000 0.245 20 I C 2.395 178.416 176.117 -0.160 0.000 1.100 20 I CA 1.495 62.635 61.300 -0.266 0.000 1.374 20 I CB -0.311 37.509 38.000 -0.301 0.000 1.057 20 I HN 0.379 nan 8.210 nan 0.000 0.413 21 E N 0.408 120.537 120.200 -0.119 0.000 2.028 21 E HA -0.264 4.074 4.350 -0.020 0.000 0.191 21 E C 2.246 178.808 176.600 -0.063 0.000 0.988 21 E CA 1.208 57.567 56.400 -0.068 0.000 0.799 21 E CB -0.079 29.595 29.700 -0.044 0.000 0.755 21 E HN 0.500 nan 8.360 nan 0.000 0.447 22 Q N 0.029 119.788 119.800 -0.068 0.000 2.124 22 Q HA -0.143 4.185 4.340 -0.020 0.000 0.202 22 Q C 1.888 177.860 176.000 -0.047 0.000 0.977 22 Q CA 0.980 56.755 55.803 -0.047 0.000 0.850 22 Q CB 0.176 28.891 28.738 -0.040 0.000 0.901 22 Q HN 0.151 nan 8.270 nan 0.000 0.429 23 Q N 0.087 119.833 119.800 -0.090 0.000 2.319 23 Q HA 0.079 4.407 4.340 -0.020 0.000 0.202 23 Q C -0.329 175.629 176.000 -0.070 0.000 0.896 23 Q CA 0.202 55.956 55.803 -0.082 0.000 0.942 23 Q CB 0.638 29.253 28.738 -0.205 0.000 1.083 23 Q HN 0.269 nan 8.270 nan 0.000 0.510 24 K N 0.821 121.176 120.400 -0.075 0.000 3.148 24 K HA -0.179 4.130 4.320 -0.020 0.000 0.267 24 K C -0.564 176.002 176.600 -0.057 0.000 0.996 24 K CA 0.225 56.479 56.287 -0.055 0.000 0.737 24 K CB -1.928 30.553 32.500 -0.032 0.000 1.308 24 K HN 0.250 nan 8.250 nan 0.000 0.470 25 I N 0.888 121.402 120.570 -0.094 0.000 2.396 25 I HA 0.028 4.186 4.170 -0.020 0.000 0.289 25 I C -0.961 175.152 176.117 -0.007 0.000 1.056 25 I CA -2.130 59.129 61.300 -0.069 0.000 1.365 25 I CB 0.853 38.745 38.000 -0.181 0.000 1.407 25 I HN 0.009 nan 8.210 nan 0.000 0.509 26 P HA -0.011 nan 4.420 nan 0.000 0.217 26 P C 0.360 177.761 177.300 0.169 0.000 1.151 26 P CA 0.531 63.646 63.100 0.025 0.000 0.828 26 P CB 0.304 31.918 31.700 -0.143 0.000 0.788 27 G N -1.320 107.616 108.800 0.226 0.000 2.746 27 G HA2 0.659 4.607 3.960 -0.020 0.000 0.297 27 G HA3 0.659 4.607 3.960 -0.020 0.000 0.297 27 G C -1.936 173.213 174.900 0.415 0.000 1.426 27 G CA -0.344 44.953 45.100 0.329 0.000 0.989 27 G HN 0.033 nan 8.290 nan 0.000 0.520 28 M N 1.278 121.157 119.600 0.464 0.000 2.465 28 M HA 0.748 5.216 4.480 -0.020 0.000 0.284 28 M C -1.387 175.240 176.300 0.546 0.000 1.212 28 M CA -0.568 54.981 55.300 0.414 0.000 0.910 28 M CB 2.348 35.065 32.600 0.196 0.000 1.725 28 M HN 1.046 nan 8.290 nan 0.000 0.477 29 A N 3.132 126.139 122.820 0.312 0.000 2.393 29 A HA 0.865 5.173 4.320 -0.020 0.000 0.306 29 A C -1.761 176.016 177.584 0.323 0.000 1.050 29 A CA -0.620 51.625 52.037 0.346 0.000 0.724 29 A CB 1.745 20.895 19.000 0.250 0.000 1.248 29 A HN 0.618 nan 8.150 nan 0.000 0.424 30 V N 1.006 121.209 119.914 0.480 0.000 2.709 30 V HA 0.779 4.888 4.120 -0.020 0.000 0.308 30 V C 0.149 176.528 176.094 0.475 0.000 1.062 30 V CA -0.281 62.283 62.300 0.440 0.000 0.901 30 V CB 1.820 33.935 31.823 0.485 0.000 1.003 30 V HN 1.382 nan 8.190 nan 0.000 0.425 31 A N 4.047 127.087 122.820 0.366 0.000 2.331 31 A HA 0.875 5.183 4.320 -0.020 0.000 0.320 31 A C -0.951 176.771 177.584 0.229 0.000 1.138 31 A CA -0.550 51.662 52.037 0.292 0.000 0.790 31 A CB 1.610 20.764 19.000 0.256 0.000 1.206 31 A HN 0.661 nan 8.150 nan 0.000 0.470 32 V N 4.124 124.181 119.914 0.238 0.000 2.459 32 V HA 0.347 4.455 4.120 -0.020 0.000 0.295 32 V C -0.466 175.733 176.094 0.175 0.000 1.029 32 V CA -0.538 61.890 62.300 0.213 0.000 0.874 32 V CB 1.455 33.432 31.823 0.257 0.000 0.985 32 V HN 0.698 nan 8.190 nan 0.000 0.438 33 I N 5.390 126.029 120.570 0.115 0.000 2.312 33 I HA 0.372 4.530 4.170 -0.020 0.000 0.290 33 I C -0.733 175.487 176.117 0.171 0.000 1.008 33 I CA -0.467 60.878 61.300 0.074 0.000 1.226 33 I CB 0.668 38.648 38.000 -0.033 0.000 1.371 33 I HN 0.672 nan 8.210 nan 0.000 0.468 34 Y N 5.885 126.250 120.300 0.107 0.000 2.346 34 Y HA 0.285 4.823 4.550 -0.020 0.000 0.332 34 Y C 0.408 176.360 175.900 0.088 0.000 0.985 34 Y CA -0.592 57.571 58.100 0.104 0.000 1.112 34 Y CB 1.264 39.814 38.460 0.150 0.000 1.170 34 Y HN 0.692 nan 8.280 nan 0.000 0.447 35 Q N 4.565 124.091 119.800 -0.456 0.000 2.434 35 Q HA -0.276 4.052 4.340 -0.020 0.000 0.299 35 Q C 1.141 177.060 176.000 -0.136 0.000 1.286 35 Q CA 1.214 56.822 55.803 -0.325 0.000 0.872 35 Q CB -1.633 26.886 28.738 -0.365 0.000 1.193 35 Q HN 1.398 nan 8.270 nan 0.000 0.466 36 G N -0.702 108.031 108.800 -0.112 0.000 2.212 36 G HA2 -0.355 3.593 3.960 -0.020 0.000 0.266 36 G HA3 -0.355 3.593 3.960 -0.020 0.000 0.266 36 G C 0.064 174.911 174.900 -0.088 0.000 0.978 36 G CA 0.760 45.801 45.100 -0.099 0.000 0.632 36 G HN 0.327 nan 8.290 nan 0.000 0.537 37 K N 1.596 121.959 120.400 -0.062 0.000 2.138 37 K HA 0.520 4.828 4.320 -0.020 0.000 0.263 37 K C -2.634 173.761 176.600 -0.343 0.000 0.965 37 K CA -1.846 54.336 56.287 -0.175 0.000 0.868 37 K CB 2.551 34.959 32.500 -0.153 0.000 1.083 37 K HN 0.108 nan 8.250 nan 0.000 0.443 38 P HA 0.224 nan 4.420 nan 0.000 0.290 38 P C -1.494 175.126 177.300 -1.133 0.000 1.275 38 P CA -0.454 62.266 63.100 -0.634 0.000 0.841 38 P CB 0.602 31.982 31.700 -0.533 0.000 1.042 39 Y N 1.098 121.094 120.300 -0.506 0.000 2.373 39 Y HA 0.442 4.979 4.550 -0.020 0.000 0.336 39 Y C -0.141 175.398 175.900 -0.601 0.000 0.979 39 Y CA -0.582 57.225 58.100 -0.487 0.000 1.080 39 Y CB 1.734 40.107 38.460 -0.144 0.000 1.190 39 Y HN 0.275 nan 8.280 nan 0.000 0.446 40 Y N 2.538 122.656 120.300 -0.305 0.000 2.446 40 Y HA 0.719 5.258 4.550 -0.019 0.000 0.338 40 Y C -0.955 174.483 175.900 -0.769 0.000 1.055 40 Y CA -1.723 56.208 58.100 -0.281 0.000 1.101 40 Y CB 1.353 39.719 38.460 -0.156 0.000 1.221 40 Y HN 0.382 nan 8.280 nan 0.000 0.460 41 F N 0.013 120.022 119.950 0.098 0.000 2.581 41 F HA 0.630 5.145 4.527 -0.020 0.000 0.311 41 F C -0.282 175.332 175.800 -0.310 0.000 1.113 41 F CA -0.969 56.880 58.000 -0.252 0.000 0.935 41 F CB 2.382 41.140 39.000 -0.403 0.000 1.232 41 F HN 0.416 nan 8.300 nan 0.000 0.445 42 T N -1.396 112.924 114.554 -0.390 0.000 2.903 42 T HA 0.704 5.042 4.350 -0.020 0.000 0.299 42 T C -1.641 172.855 174.700 -0.340 0.000 1.093 42 T CA -0.713 61.297 62.100 -0.150 0.000 1.002 42 T CB 1.979 70.867 68.868 0.034 0.000 1.127 42 T HN 0.606 nan 8.240 nan 0.000 0.488 43 W N 0.319 121.708 121.300 0.148 0.000 3.217 43 W HA 0.504 5.151 4.660 -0.021 0.000 0.323 43 W C 0.719 177.276 176.519 0.065 0.000 1.216 43 W CA -0.156 57.252 57.345 0.106 0.000 1.194 43 W CB 1.720 31.250 29.460 0.116 0.000 1.397 43 W HN 1.413 nan 8.180 nan 0.000 0.537 44 G N 1.357 110.278 108.800 0.202 0.000 2.553 44 G HA2 -0.294 3.654 3.960 -0.020 0.000 0.242 44 G HA3 -0.294 3.654 3.960 -0.020 0.000 0.242 44 G C -1.856 172.936 174.900 -0.180 0.000 1.277 44 G CA -0.364 44.798 45.100 0.103 0.000 0.910 44 G HN 0.479 nan 8.290 nan 0.000 0.576 45 Y N 0.361 120.749 120.300 0.146 0.000 2.364 45 Y HA 0.617 5.156 4.550 -0.018 0.000 0.340 45 Y C 1.334 177.331 175.900 0.162 0.000 0.975 45 Y CA 0.246 58.418 58.100 0.121 0.000 1.089 45 Y CB 1.919 40.410 38.460 0.053 0.000 1.192 45 Y HN 0.877 nan 8.280 nan 0.000 0.454 46 A N 1.293 124.258 122.820 0.242 0.000 1.970 46 A HA -0.028 4.281 4.320 -0.020 0.000 0.216 46 A C 0.240 178.040 177.584 0.360 0.000 1.170 46 A CA 1.483 53.650 52.037 0.216 0.000 0.645 46 A CB 0.041 19.100 19.000 0.097 0.000 0.816 46 A HN 0.632 nan 8.150 nan 0.000 0.447 47 D N -1.286 119.352 120.400 0.396 0.000 2.479 47 D HA 0.393 5.021 4.640 -0.020 0.000 0.246 47 D C 0.531 177.020 176.300 0.315 0.000 1.336 47 D CA -0.460 53.805 54.000 0.441 0.000 0.967 47 D CB 0.709 41.756 40.800 0.412 0.000 1.275 47 D HN 0.118 nan 8.370 nan 0.000 0.577 48 I N 2.225 122.920 120.570 0.209 0.000 2.202 48 I HA -0.188 3.971 4.170 -0.020 0.000 0.242 48 I C 2.444 178.506 176.117 -0.093 0.000 1.091 48 I CA 1.194 62.435 61.300 -0.097 0.000 1.368 48 I CB -0.039 37.784 38.000 -0.296 0.000 1.058 48 I HN 0.461 nan 8.210 nan 0.000 0.410 49 A N 0.802 123.608 122.820 -0.023 0.000 1.902 49 A HA -0.203 4.105 4.320 -0.020 0.000 0.217 49 A C 2.180 179.758 177.584 -0.009 0.000 1.181 49 A CA 1.613 53.623 52.037 -0.046 0.000 0.623 49 A CB -0.400 18.558 19.000 -0.071 0.000 0.818 49 A HN 0.354 nan 8.150 nan 0.000 0.443 50 K N -0.841 119.590 120.400 0.051 0.000 2.444 50 K HA 0.105 4.414 4.320 -0.020 0.000 0.193 50 K C -0.345 176.326 176.600 0.119 0.000 1.024 50 K CA 0.269 56.605 56.287 0.083 0.000 1.077 50 K CB 0.124 32.694 32.500 0.115 0.000 0.833 50 K HN 0.446 nan 8.250 nan 0.000 0.517 51 K N 1.348 121.829 120.400 0.134 0.000 3.071 51 K HA -0.159 4.149 4.320 -0.020 0.000 0.265 51 K C -0.750 176.089 176.600 0.399 0.000 1.060 51 K CA 0.528 56.970 56.287 0.258 0.000 0.767 51 K CB -0.998 31.598 32.500 0.160 0.000 1.241 51 K HN 0.175 nan 8.250 nan 0.000 0.486 52 Q N 0.539 120.548 119.800 0.348 0.000 2.279 52 Q HA 0.246 4.574 4.340 -0.020 0.000 0.256 52 Q C -2.143 173.938 176.000 0.134 0.000 0.937 52 Q CA -1.910 54.019 55.803 0.210 0.000 0.933 52 Q CB 1.027 29.871 28.738 0.177 0.000 1.189 52 Q HN 0.116 nan 8.270 nan 0.000 0.417 53 P HA 0.115 nan 4.420 nan 0.000 0.276 53 P C -0.208 177.066 177.300 -0.043 0.000 1.244 53 P CA -0.431 62.551 63.100 -0.197 0.000 0.801 53 P CB 0.867 32.464 31.700 -0.171 0.000 1.006 54 V N 1.909 121.819 119.914 -0.008 0.000 2.572 54 V HA 0.242 4.350 4.120 -0.020 0.000 0.291 54 V C 1.229 177.365 176.094 0.070 0.000 1.039 54 V CA 0.667 63.032 62.300 0.108 0.000 1.055 54 V CB 0.227 32.220 31.823 0.282 0.000 0.969 54 V HN 0.872 nan 8.190 nan 0.000 0.482 55 T N 1.342 115.939 114.554 0.072 0.000 2.831 55 T HA 0.360 4.698 4.350 -0.020 0.000 0.287 55 T C 0.465 175.186 174.700 0.035 0.000 1.070 55 T CA -0.741 61.374 62.100 0.024 0.000 1.010 55 T CB 1.674 70.534 68.868 -0.014 0.000 1.264 55 T HN 0.444 nan 8.240 nan 0.000 0.532 56 Q N -0.384 119.384 119.800 -0.053 0.000 2.437 56 Q HA -0.045 4.283 4.340 -0.020 0.000 0.210 56 Q C 1.378 177.302 176.000 -0.126 0.000 0.972 56 Q CA 1.076 56.795 55.803 -0.140 0.000 0.903 56 Q CB -0.120 28.431 28.738 -0.312 0.000 0.967 56 Q HN 0.559 nan 8.270 nan 0.000 0.486 57 Q N -0.742 119.006 119.800 -0.088 0.000 2.319 57 Q HA 0.087 4.415 4.340 -0.020 0.000 0.209 57 Q C -0.058 175.929 176.000 -0.022 0.000 0.884 57 Q CA 0.278 56.017 55.803 -0.106 0.000 0.938 57 Q CB 0.834 29.492 28.738 -0.132 0.000 1.098 57 Q HN 0.070 nan 8.270 nan 0.000 0.517 58 T N 1.316 115.891 114.554 0.036 0.000 2.888 58 T HA 0.193 4.531 4.350 -0.020 0.000 0.301 58 T C -0.006 174.730 174.700 0.061 0.000 1.001 58 T CA 0.051 62.160 62.100 0.016 0.000 1.147 58 T CB 0.281 69.130 68.868 -0.031 0.000 0.931 58 T HN 0.133 nan 8.240 nan 0.000 0.541 59 L N 3.940 125.166 121.223 0.005 0.000 2.292 59 L HA 0.506 4.835 4.340 -0.020 0.000 0.284 59 L C -0.478 176.392 176.870 -0.000 0.000 1.065 59 L CA -0.535 54.338 54.840 0.056 0.000 0.806 59 L CB 0.415 42.459 42.059 -0.024 0.000 1.175 59 L HN 0.536 nan 8.230 nan 0.000 0.431 60 F N 0.574 120.587 119.950 0.106 0.000 2.522 60 F HA 0.345 4.861 4.527 -0.018 0.000 0.324 60 F C 0.458 176.089 175.800 -0.281 0.000 1.077 60 F CA -0.876 57.164 58.000 0.066 0.000 0.944 60 F CB 1.422 40.579 39.000 0.263 0.000 1.175 60 F HN 0.397 nan 8.300 nan 0.000 0.468 61 E N 2.923 122.680 120.200 -0.739 0.000 2.299 61 E HA 0.109 4.448 4.350 -0.020 0.000 0.272 61 E C 0.567 177.104 176.600 -0.103 0.000 1.043 61 E CA -0.000 56.101 56.400 -0.498 0.000 0.895 61 E CB 0.693 29.977 29.700 -0.694 0.000 1.011 61 E HN 0.620 nan 8.360 nan 0.000 0.432 62 L N 3.028 124.263 121.223 0.020 0.000 2.395 62 L HA 0.003 4.331 4.340 -0.020 0.000 0.218 62 L C 1.500 178.468 176.870 0.164 0.000 1.130 62 L CA 0.555 55.470 54.840 0.125 0.000 0.826 62 L CB -0.939 41.198 42.059 0.130 0.000 0.941 62 L HN 0.909 nan 8.230 nan 0.000 0.451 63 G N 0.429 109.326 108.800 0.162 0.000 2.614 63 G HA2 -0.398 3.551 3.960 -0.020 0.000 0.303 63 G HA3 -0.398 3.551 3.960 -0.020 0.000 0.303 63 G C 0.847 175.892 174.900 0.241 0.000 1.270 63 G CA 0.435 45.666 45.100 0.219 0.000 0.988 63 G HN 0.234 nan 8.290 nan 0.000 0.551 64 S N -0.117 115.726 115.700 0.239 0.000 2.547 64 S HA 0.044 4.502 4.470 -0.020 0.000 0.235 64 S C 2.345 177.070 174.600 0.208 0.000 0.980 64 S CA 1.209 59.565 58.200 0.260 0.000 0.941 64 S CB -0.065 63.327 63.200 0.320 0.000 0.763 64 S HN 0.713 nan 8.310 nan 0.000 0.532 65 V N 1.743 121.765 119.914 0.179 0.000 2.720 65 V HA -0.152 3.956 4.120 -0.020 0.000 0.256 65 V C 2.162 178.353 176.094 0.161 0.000 1.082 65 V CA 1.445 63.825 62.300 0.134 0.000 1.101 65 V CB -0.893 31.027 31.823 0.163 0.000 0.693 65 V HN 0.463 nan 8.190 nan 0.000 0.479 66 S N -0.071 115.761 115.700 0.220 0.000 2.402 66 S HA -0.285 4.173 4.470 -0.020 0.000 0.233 66 S C 1.912 176.660 174.600 0.246 0.000 1.030 66 S CA 1.555 59.920 58.200 0.276 0.000 1.003 66 S CB -0.317 62.991 63.200 0.179 0.000 0.813 66 S HN 0.654 nan 8.310 nan 0.000 0.477 67 K N 0.811 121.310 120.400 0.165 0.000 2.209 67 K HA -0.108 4.200 4.320 -0.020 0.000 0.204 67 K C 2.496 179.118 176.600 0.037 0.000 1.048 67 K CA 1.571 57.939 56.287 0.135 0.000 0.940 67 K CB -0.513 32.090 32.500 0.171 0.000 0.729 67 K HN 0.654 nan 8.250 nan 0.000 0.451 68 T N -0.913 113.555 114.554 -0.143 0.000 2.777 68 T HA -0.133 4.205 4.350 -0.020 0.000 0.266 68 T C 1.771 176.458 174.700 -0.021 0.000 1.040 68 T CA 0.920 62.755 62.100 -0.441 0.000 1.141 68 T CB -0.435 67.763 68.868 -1.115 0.000 0.868 68 T HN 0.027 nan 8.240 nan 0.000 0.444 69 F N 2.241 122.237 119.950 0.078 0.000 2.134 69 F HA 0.006 4.521 4.527 -0.019 0.000 0.299 69 F C 3.059 178.916 175.800 0.095 0.000 1.097 69 F CA 1.495 59.501 58.000 0.011 0.000 1.264 69 F CB -1.298 37.597 39.000 -0.175 0.000 1.001 69 F HN 0.146 nan 8.300 nan 0.000 0.479 70 T N -0.491 114.255 114.554 0.319 0.000 2.720 70 T HA -0.154 4.184 4.350 -0.020 0.000 0.268 70 T C 2.366 177.256 174.700 0.316 0.000 1.037 70 T CA 1.466 63.770 62.100 0.340 0.000 1.144 70 T CB -1.085 67.978 68.868 0.325 0.000 0.864 70 T HN 0.450 nan 8.240 nan 0.000 0.444 71 G N 0.926 109.878 108.800 0.253 0.000 2.418 71 G HA2 -0.165 3.783 3.960 -0.020 0.000 0.217 71 G HA3 -0.165 3.783 3.960 -0.020 0.000 0.217 71 G C 1.700 176.761 174.900 0.268 0.000 1.158 71 G CA 0.846 46.094 45.100 0.246 0.000 0.771 71 G HN 0.442 nan 8.290 nan 0.000 0.545 72 V N 0.606 120.686 119.914 0.278 0.000 2.427 72 V HA -0.095 4.013 4.120 -0.020 0.000 0.248 72 V C 2.663 178.878 176.094 0.202 0.000 1.051 72 V CA 1.473 63.946 62.300 0.288 0.000 1.048 72 V CB -0.365 31.727 31.823 0.448 0.000 0.666 72 V HN 0.337 nan 8.190 nan 0.000 0.456 73 L N 1.411 122.726 121.223 0.154 0.000 2.046 73 L HA -0.041 4.287 4.340 -0.020 0.000 0.208 73 L C 2.326 179.206 176.870 0.017 0.000 1.077 73 L CA 2.424 57.274 54.840 0.017 0.000 0.747 73 L CB -1.260 40.724 42.059 -0.125 0.000 0.896 73 L HN 0.272 nan 8.230 nan 0.000 0.432 74 G N -1.214 107.648 108.800 0.105 0.000 2.418 74 G HA2 -0.199 3.749 3.960 -0.020 0.000 0.217 74 G HA3 -0.199 3.749 3.960 -0.020 0.000 0.217 74 G C 1.537 176.537 174.900 0.167 0.000 1.158 74 G CA 0.549 45.714 45.100 0.109 0.000 0.771 74 G HN 0.587 nan 8.290 nan 0.000 0.545 75 G N 0.666 109.583 108.800 0.195 0.000 2.440 75 G HA2 -0.262 3.686 3.960 -0.020 0.000 0.218 75 G HA3 -0.262 3.686 3.960 -0.020 0.000 0.218 75 G C 1.450 176.408 174.900 0.096 0.000 1.154 75 G CA 1.430 46.622 45.100 0.154 0.000 0.767 75 G HN 0.523 nan 8.290 nan 0.000 0.552 76 D N 0.404 120.848 120.400 0.072 0.000 2.117 76 D HA 0.071 4.699 4.640 -0.020 0.000 0.198 76 D C 2.661 178.963 176.300 0.004 0.000 0.982 76 D CA 1.377 55.397 54.000 0.033 0.000 0.828 76 D CB -0.264 40.547 40.800 0.018 0.000 0.967 76 D HN 0.241 nan 8.370 nan 0.000 0.464 77 A N 0.121 122.930 122.820 -0.019 0.000 1.933 77 A HA -0.105 4.203 4.320 -0.020 0.000 0.218 77 A C 2.306 179.880 177.584 -0.016 0.000 1.175 77 A CA 1.146 53.154 52.037 -0.049 0.000 0.628 77 A CB -0.790 18.143 19.000 -0.113 0.000 0.814 77 A HN 0.391 nan 8.150 nan 0.000 0.444 78 I N -0.133 120.450 120.570 0.021 0.000 2.142 78 I HA -0.294 3.864 4.170 -0.020 0.000 0.240 78 I C 2.961 179.101 176.117 0.038 0.000 1.078 78 I CA 1.203 62.530 61.300 0.045 0.000 1.343 78 I CB -0.400 37.649 38.000 0.082 0.000 1.046 78 I HN 0.335 nan 8.210 nan 0.000 0.405 79 A N 0.747 123.590 122.820 0.038 0.000 1.972 79 A HA -0.192 4.116 4.320 -0.020 0.000 0.219 79 A C 2.317 179.912 177.584 0.017 0.000 1.169 79 A CA 1.455 53.510 52.037 0.030 0.000 0.635 79 A CB -0.608 18.410 19.000 0.032 0.000 0.810 79 A HN 0.356 nan 8.150 nan 0.000 0.446 80 R N -1.338 119.167 120.500 0.008 0.000 2.316 80 R HA 0.110 4.438 4.340 -0.020 0.000 0.202 80 R C 1.353 177.657 176.300 0.006 0.000 1.029 80 R CA 0.529 56.629 56.100 -0.000 0.000 1.018 80 R CB -0.286 30.005 30.300 -0.015 0.000 0.888 80 R HN 0.710 nan 8.270 nan 0.000 0.471 81 G N 1.041 109.850 108.800 0.016 0.000 2.153 81 G HA2 -0.323 3.625 3.960 -0.020 0.000 0.252 81 G HA3 -0.323 3.625 3.960 -0.020 0.000 0.252 81 G C 0.507 175.425 174.900 0.030 0.000 0.994 81 G CA 0.657 45.772 45.100 0.026 0.000 0.698 81 G HN 0.460 nan 8.290 nan 0.000 0.521 82 E N -0.672 119.536 120.200 0.014 0.000 2.122 82 E HA 0.229 4.567 4.350 -0.020 0.000 0.190 82 E C 1.584 178.204 176.600 0.033 0.000 0.977 82 E CA 1.158 57.564 56.400 0.010 0.000 0.820 82 E CB 0.180 29.858 29.700 -0.036 0.000 0.770 82 E HN 0.910 nan 8.360 nan 0.000 0.462 83 I N -2.617 117.957 120.570 0.006 0.000 3.074 83 I HA 0.496 4.654 4.170 -0.020 0.000 0.310 83 I C -1.314 174.853 176.117 0.083 0.000 1.153 83 I CA -1.204 60.112 61.300 0.027 0.000 0.993 83 I CB 2.322 40.196 38.000 -0.210 0.000 1.237 83 I HN -0.344 nan 8.210 nan 0.000 0.443 84 K N 2.689 123.173 120.400 0.140 0.000 2.371 84 K HA 0.497 4.805 4.320 -0.020 0.000 0.251 84 K C 0.087 176.769 176.600 0.137 0.000 0.934 84 K CA -0.781 55.580 56.287 0.123 0.000 0.798 84 K CB 2.895 35.466 32.500 0.118 0.000 1.204 84 K HN 0.624 nan 8.250 nan 0.000 0.427 85 L N 0.966 122.252 121.223 0.106 0.000 2.275 85 L HA -0.152 4.176 4.340 -0.020 0.000 0.215 85 L C 1.986 178.892 176.870 0.061 0.000 1.119 85 L CA 1.223 56.110 54.840 0.078 0.000 0.790 85 L CB -0.277 41.781 42.059 -0.003 0.000 0.919 85 L HN 0.694 nan 8.230 nan 0.000 0.443 86 S N -2.601 113.142 115.700 0.072 0.000 2.561 86 S HA -0.009 4.450 4.470 -0.020 0.000 0.225 86 S C 0.590 175.250 174.600 0.099 0.000 0.977 86 S CA -0.284 57.955 58.200 0.064 0.000 0.926 86 S CB -0.412 62.824 63.200 0.059 0.000 0.769 86 S HN 0.224 nan 8.310 nan 0.000 0.533 87 D N 4.173 124.662 120.400 0.147 0.000 2.424 87 D HA 0.266 4.894 4.640 -0.020 0.000 0.244 87 D C -2.555 173.858 176.300 0.189 0.000 1.134 87 D CA -1.425 52.684 54.000 0.182 0.000 0.881 87 D CB 0.714 41.719 40.800 0.342 0.000 1.191 87 D HN 0.184 nan 8.370 nan 0.000 0.445 88 P HA 0.020 nan 4.420 nan 0.000 0.268 88 P C 0.811 178.238 177.300 0.213 0.000 1.205 88 P CA -0.085 63.122 63.100 0.178 0.000 0.771 88 P CB 0.528 32.302 31.700 0.123 0.000 0.858 89 T N 0.713 115.433 114.554 0.277 0.000 2.737 89 T HA -0.178 4.161 4.350 -0.020 0.000 0.269 89 T C 1.659 176.465 174.700 0.177 0.000 1.040 89 T CA 2.412 64.676 62.100 0.273 0.000 1.142 89 T CB -1.047 68.004 68.868 0.305 0.000 0.861 89 T HN 0.636 nan 8.240 nan 0.000 0.456 90 T N 0.370 114.990 114.554 0.111 0.000 3.007 90 T HA -0.018 4.320 4.350 -0.020 0.000 0.270 90 T C 1.758 176.444 174.700 -0.024 0.000 1.107 90 T CA 1.102 63.220 62.100 0.031 0.000 1.118 90 T CB -0.261 68.625 68.868 0.029 0.000 0.889 90 T HN 0.410 nan 8.240 nan 0.000 0.506 91 K N 0.289 120.624 120.400 -0.109 0.000 2.103 91 K HA -0.131 4.177 4.320 -0.020 0.000 0.207 91 K C 1.268 177.548 176.600 -0.533 0.000 1.048 91 K CA 1.444 57.507 56.287 -0.373 0.000 0.930 91 K CB -0.232 31.923 32.500 -0.575 0.000 0.716 91 K HN 0.591 nan 8.250 nan 0.000 0.444 92 Y N -2.759 117.575 120.300 0.058 0.000 2.449 92 Y HA 0.104 4.643 4.550 -0.020 0.000 0.254 92 Y C 0.182 176.134 175.900 0.086 0.000 1.140 92 Y CA -0.669 57.451 58.100 0.033 0.000 1.272 92 Y CB 0.653 39.104 38.460 -0.015 0.000 1.114 92 Y HN 0.120 nan 8.280 nan 0.000 0.525 93 W N 2.237 123.522 121.300 -0.024 0.000 2.237 93 W HA 0.411 5.059 4.660 -0.020 0.000 0.289 93 W C -2.665 173.789 176.519 -0.108 0.000 0.988 93 W CA -3.655 53.639 57.345 -0.085 0.000 1.671 93 W CB 0.950 30.313 29.460 -0.163 0.000 1.746 93 W HN -0.110 nan 8.180 nan 0.000 0.380 94 P HA -0.167 nan 4.420 nan 0.000 0.222 94 P C 1.133 178.390 177.300 -0.072 0.000 1.147 94 P CA 1.681 64.788 63.100 0.012 0.000 0.790 94 P CB 0.533 32.247 31.700 0.024 0.000 0.780 95 E N -0.939 119.199 120.200 -0.104 0.000 2.409 95 E HA -0.078 4.261 4.350 -0.020 0.000 0.198 95 E C 0.575 176.918 176.600 -0.428 0.000 1.024 95 E CA 0.365 56.632 56.400 -0.222 0.000 0.861 95 E CB -0.832 28.769 29.700 -0.165 0.000 0.788 95 E HN 0.131 nan 8.360 nan 0.000 0.521 96 L N 1.717 122.575 121.223 -0.609 0.000 2.391 96 L HA 0.068 4.397 4.340 -0.020 0.000 0.249 96 L C 0.903 177.590 176.870 -0.304 0.000 1.308 96 L CA 0.463 54.903 54.840 -0.667 0.000 1.209 96 L CB -0.525 40.952 42.059 -0.969 0.000 1.401 96 L HN 0.066 nan 8.230 nan 0.000 0.416 97 T N -1.321 113.125 114.554 -0.180 0.000 3.065 97 T HA 0.297 4.635 4.350 -0.020 0.000 0.252 97 T C 0.937 175.656 174.700 0.031 0.000 1.099 97 T CA 0.229 62.297 62.100 -0.053 0.000 1.063 97 T CB -0.010 68.829 68.868 -0.049 0.000 0.948 97 T HN 0.475 nan 8.240 nan 0.000 0.506 98 A N 2.611 125.480 122.820 0.081 0.000 2.511 98 A HA 0.319 4.627 4.320 -0.020 0.000 0.242 98 A C 1.592 179.292 177.584 0.193 0.000 1.069 98 A CA -0.173 51.954 52.037 0.150 0.000 0.763 98 A CB 0.253 19.380 19.000 0.211 0.000 1.001 98 A HN 0.636 nan 8.150 nan 0.000 0.498 99 K N 1.843 122.296 120.400 0.088 0.000 2.283 99 K HA -0.191 4.117 4.320 -0.020 0.000 0.202 99 K C 1.404 178.024 176.600 0.032 0.000 1.048 99 K CA 1.380 57.703 56.287 0.060 0.000 0.948 99 K CB -0.010 32.499 32.500 0.014 0.000 0.742 99 K HN 0.810 nan 8.250 nan 0.000 0.458 100 Q N 0.471 120.251 119.800 -0.034 0.000 2.364 100 Q HA -0.166 4.163 4.340 -0.020 0.000 0.207 100 Q C 0.901 176.766 176.000 -0.224 0.000 0.970 100 Q CA 1.181 56.861 55.803 -0.206 0.000 0.888 100 Q CB -0.509 27.973 28.738 -0.426 0.000 0.951 100 Q HN 0.589 nan 8.270 nan 0.000 0.469 101 W N 1.904 123.236 121.300 0.052 0.000 2.905 101 W HA 0.119 4.767 4.660 -0.020 0.000 0.251 101 W C 0.162 176.736 176.519 0.091 0.000 1.305 101 W CA -0.429 56.980 57.345 0.106 0.000 1.465 101 W CB 0.055 29.567 29.460 0.087 0.000 1.122 101 W HN -0.004 nan 8.180 nan 0.000 0.659 102 N N 0.860 119.683 118.700 0.205 0.000 2.440 102 N HA 0.205 4.933 4.740 -0.020 0.000 0.265 102 N C 1.081 176.671 175.510 0.134 0.000 1.239 102 N CA 1.582 54.723 53.050 0.151 0.000 0.909 102 N CB 0.565 39.108 38.487 0.093 0.000 1.066 102 N HN 0.246 nan 8.380 nan 0.000 0.474 103 G N 1.658 110.561 108.800 0.172 0.000 2.176 103 G HA2 -0.242 3.706 3.960 -0.020 0.000 0.232 103 G HA3 -0.242 3.706 3.960 -0.020 0.000 0.232 103 G C 0.058 175.126 174.900 0.281 0.000 0.986 103 G CA -0.459 44.753 45.100 0.187 0.000 0.643 103 G HN 0.538 nan 8.290 nan 0.000 0.522 104 I N 3.068 123.829 120.570 0.319 0.000 2.297 104 I HA 0.389 4.547 4.170 -0.020 0.000 0.291 104 I C 1.146 177.560 176.117 0.496 0.000 1.033 104 I CA 0.023 61.598 61.300 0.458 0.000 1.253 104 I CB 1.170 39.381 38.000 0.351 0.000 1.396 104 I HN 0.290 nan 8.210 nan 0.000 0.476 105 T N 2.973 117.835 114.554 0.514 0.000 2.912 105 T HA 0.439 4.777 4.350 -0.020 0.000 0.280 105 T C 1.296 176.123 174.700 0.211 0.000 0.989 105 T CA -0.841 61.398 62.100 0.232 0.000 0.995 105 T CB 1.435 70.308 68.868 0.009 0.000 1.077 105 T HN 0.418 nan 8.240 nan 0.000 0.531 106 L N 0.353 121.699 121.223 0.204 0.000 2.079 106 L HA -0.059 4.269 4.340 -0.020 0.000 0.210 106 L C 2.582 179.479 176.870 0.046 0.000 1.081 106 L CA 0.986 55.970 54.840 0.240 0.000 0.752 106 L CB -0.866 41.387 42.059 0.324 0.000 0.896 106 L HN 0.596 nan 8.230 nan 0.000 0.433 107 L N -0.181 120.999 121.223 -0.072 0.000 2.013 107 L HA -0.282 4.046 4.340 -0.020 0.000 0.212 107 L C 2.426 179.250 176.870 -0.076 0.000 1.073 107 L CA 2.030 56.760 54.840 -0.184 0.000 0.753 107 L CB -0.697 41.260 42.059 -0.170 0.000 0.890 107 L HN 0.249 nan 8.230 nan 0.000 0.432 108 H N -1.219 117.921 119.070 0.117 0.000 2.353 108 H HA -0.148 4.396 4.556 -0.020 0.000 0.300 108 H C 2.256 177.588 175.328 0.006 0.000 1.090 108 H CA 1.616 57.721 56.048 0.095 0.000 1.327 108 H CB -0.174 29.670 29.762 0.137 0.000 1.383 108 H HN 0.321 nan 8.280 nan 0.000 0.508 109 L N 0.183 121.503 121.223 0.161 0.000 2.017 109 L HA -0.192 4.136 4.340 -0.020 0.000 0.208 109 L C 2.824 179.623 176.870 -0.118 0.000 1.073 109 L CA 0.909 55.806 54.840 0.096 0.000 0.745 109 L CB -0.518 41.668 42.059 0.212 0.000 0.894 109 L HN 0.356 nan 8.230 nan 0.000 0.432 110 A N -0.384 122.200 122.820 -0.393 0.000 2.019 110 A HA -0.156 4.152 4.320 -0.020 0.000 0.219 110 A C 2.057 179.229 177.584 -0.688 0.000 1.164 110 A CA 2.023 53.580 52.037 -0.800 0.000 0.644 110 A CB -0.637 17.472 19.000 -1.485 0.000 0.805 110 A HN 0.537 nan 8.150 nan 0.000 0.449 111 T N -6.692 107.554 114.554 -0.513 0.000 3.132 111 T HA 0.332 4.670 4.350 -0.020 0.000 0.274 111 T C 0.194 174.621 174.700 -0.455 0.000 1.011 111 T CA 0.217 62.020 62.100 -0.495 0.000 0.899 111 T CB -0.459 68.430 68.868 0.035 0.000 1.089 111 T HN 0.701 nan 8.240 nan 0.000 0.543 112 Y N 0.910 121.194 120.300 -0.027 0.000 4.272 112 Y HA -0.250 4.288 4.550 -0.020 0.000 0.232 112 Y C 1.173 177.044 175.900 -0.049 0.000 1.149 112 Y CA 0.478 58.565 58.100 -0.021 0.000 1.961 112 Y CB -3.164 35.303 38.460 0.012 0.000 1.611 112 Y HN 0.604 nan 8.280 nan 0.000 0.682 113 T N -4.435 110.105 114.554 -0.024 0.000 3.182 113 T HA 0.687 5.025 4.350 -0.020 0.000 0.277 113 T C 1.464 176.130 174.700 -0.057 0.000 1.013 113 T CA 0.181 62.188 62.100 -0.154 0.000 0.900 113 T CB 0.556 69.055 68.868 -0.616 0.000 1.098 113 T HN 0.504 nan 8.240 nan 0.000 0.543 114 A N 1.346 124.199 122.820 0.055 0.000 2.121 114 A HA 0.544 4.853 4.320 -0.020 0.000 0.218 114 A C 1.939 179.598 177.584 0.124 0.000 1.154 114 A CA 0.734 52.797 52.037 0.043 0.000 0.679 114 A CB -0.865 18.160 19.000 0.042 0.000 0.795 114 A HN 1.489 nan 8.150 nan 0.000 0.458 115 G N -3.407 105.542 108.800 0.248 0.000 2.157 115 G HA2 0.391 4.340 3.960 -0.020 0.000 0.118 115 G HA3 0.391 4.340 3.960 -0.020 0.000 0.118 115 G C 0.987 176.017 174.900 0.217 0.000 1.032 115 G CA 0.372 45.678 45.100 0.343 0.000 0.697 115 G HN 1.988 nan 8.290 nan 0.000 0.495 116 G N -0.830 108.124 108.800 0.257 0.000 2.155 116 G HA2 -0.058 3.890 3.960 -0.020 0.000 0.135 116 G HA3 -0.058 3.890 3.960 -0.020 0.000 0.135 116 G C 0.397 175.409 174.900 0.186 0.000 1.023 116 G CA -0.079 44.988 45.100 -0.054 0.000 0.688 116 G HN 1.179 nan 8.290 nan 0.000 0.499 117 L N 1.959 123.174 121.223 -0.013 0.000 2.514 117 L HA 0.257 4.585 4.340 -0.020 0.000 0.280 117 L C -0.892 175.945 176.870 -0.055 0.000 1.223 117 L CA -1.087 53.519 54.840 -0.390 0.000 0.864 117 L CB 0.410 42.205 42.059 -0.439 0.000 1.118 117 L HN 0.110 nan 8.230 nan 0.000 0.494 118 P HA 0.023 nan 4.420 nan 0.000 0.276 118 P C 0.457 177.802 177.300 0.074 0.000 1.252 118 P CA -0.641 62.508 63.100 0.082 0.000 0.802 118 P CB 1.186 32.971 31.700 0.140 0.000 1.035 119 L N 0.950 122.214 121.223 0.068 0.000 2.013 119 L HA -0.142 4.186 4.340 -0.020 0.000 0.212 119 L C 0.793 177.688 176.870 0.041 0.000 1.073 119 L CA 2.170 57.040 54.840 0.050 0.000 0.753 119 L CB -0.924 41.179 42.059 0.072 0.000 0.890 119 L HN 0.429 nan 8.230 nan 0.000 0.432 120 Q N -1.052 118.771 119.800 0.039 0.000 2.309 120 Q HA 0.492 4.821 4.340 -0.020 0.000 0.264 120 Q C -0.860 175.113 176.000 -0.046 0.000 1.008 120 Q CA -0.766 55.042 55.803 0.008 0.000 0.853 120 Q CB 2.399 31.131 28.738 -0.010 0.000 1.314 120 Q HN -0.035 nan 8.270 nan 0.000 0.448 121 V N 3.773 123.618 119.914 -0.115 0.000 2.572 121 V HA 0.168 4.277 4.120 -0.020 0.000 0.291 121 V C -2.015 173.888 176.094 -0.319 0.000 1.039 121 V CA -1.348 60.712 62.300 -0.400 0.000 1.055 121 V CB 0.278 31.895 31.823 -0.343 0.000 0.969 121 V HN 0.680 nan 8.190 nan 0.000 0.482 122 P HA 0.096 nan 4.420 nan 0.000 0.266 122 P C 0.279 177.490 177.300 -0.148 0.000 1.195 122 P CA -0.118 62.861 63.100 -0.202 0.000 0.768 122 P CB 0.523 32.123 31.700 -0.167 0.000 0.838 123 D N 1.686 122.041 120.400 -0.074 0.000 2.149 123 D HA -0.181 4.447 4.640 -0.020 0.000 0.198 123 D C 1.636 177.912 176.300 -0.041 0.000 0.990 123 D CA 1.183 55.157 54.000 -0.043 0.000 0.839 123 D CB -0.218 40.572 40.800 -0.018 0.000 0.948 123 D HN 0.579 nan 8.370 nan 0.000 0.460 124 E N 0.823 120.998 120.200 -0.042 0.000 2.333 124 E HA -0.106 4.232 4.350 -0.020 0.000 0.198 124 E C 0.565 177.144 176.600 -0.036 0.000 1.007 124 E CA 0.273 56.657 56.400 -0.026 0.000 0.845 124 E CB -0.296 29.397 29.700 -0.012 0.000 0.766 124 E HN 0.062 nan 8.360 nan 0.000 0.507 125 V N 2.687 122.553 119.914 -0.080 0.000 2.381 125 V HA 0.004 4.112 4.120 -0.020 0.000 0.257 125 V C 0.831 176.897 176.094 -0.047 0.000 1.057 125 V CA 0.283 62.534 62.300 -0.082 0.000 1.013 125 V CB 0.474 32.178 31.823 -0.197 0.000 1.069 125 V HN 0.053 nan 8.190 nan 0.000 0.484 126 K N 2.804 123.196 120.400 -0.014 0.000 2.183 126 K HA 0.175 4.483 4.320 -0.020 0.000 0.218 126 K C 1.286 177.890 176.600 0.005 0.000 1.025 126 K CA 0.713 56.997 56.287 -0.005 0.000 0.944 126 K CB -0.267 32.235 32.500 0.003 0.000 0.936 126 K HN 0.697 nan 8.250 nan 0.000 0.460 127 S N 0.272 115.983 115.700 0.019 0.000 2.596 127 S HA -0.005 4.453 4.470 -0.020 0.000 0.260 127 S C 1.336 175.967 174.600 0.052 0.000 1.336 127 S CA 0.086 58.304 58.200 0.030 0.000 0.993 127 S CB 1.158 64.379 63.200 0.036 0.000 0.923 127 S HN 0.337 nan 8.310 nan 0.000 0.567 128 S N 0.763 116.497 115.700 0.056 0.000 2.402 128 S HA -0.156 4.302 4.470 -0.020 0.000 0.229 128 S C 2.012 176.705 174.600 0.155 0.000 1.021 128 S CA 1.079 59.334 58.200 0.091 0.000 0.974 128 S CB -1.373 61.861 63.200 0.058 0.000 0.800 128 S HN 1.086 nan 8.310 nan 0.000 0.484 129 S N 2.213 117.985 115.700 0.119 0.000 2.383 129 S HA -0.140 4.318 4.470 -0.020 0.000 0.227 129 S C 1.459 176.139 174.600 0.133 0.000 1.026 129 S CA 1.093 59.369 58.200 0.127 0.000 0.981 129 S CB -0.741 62.510 63.200 0.085 0.000 0.818 129 S HN 0.454 nan 8.310 nan 0.000 0.472 130 D N 1.717 122.184 120.400 0.111 0.000 2.123 130 D HA -0.037 4.592 4.640 -0.020 0.000 0.196 130 D C 1.986 178.390 176.300 0.173 0.000 0.992 130 D CA 0.836 54.901 54.000 0.108 0.000 0.833 130 D CB -0.451 40.385 40.800 0.060 0.000 0.954 130 D HN 0.316 nan 8.370 nan 0.000 0.455 131 L N 0.327 121.678 121.223 0.213 0.000 2.017 131 L HA -0.172 4.157 4.340 -0.020 0.000 0.208 131 L C 2.398 179.595 176.870 0.545 0.000 1.073 131 L CA 0.826 55.881 54.840 0.359 0.000 0.745 131 L CB -0.251 42.029 42.059 0.367 0.000 0.894 131 L HN 0.089 nan 8.230 nan 0.000 0.432 132 L N 0.288 121.791 121.223 0.467 0.000 1.989 132 L HA -0.265 4.063 4.340 -0.020 0.000 0.211 132 L C 2.716 179.647 176.870 0.100 0.000 1.071 132 L CA 1.883 56.854 54.840 0.219 0.000 0.749 132 L CB -0.681 41.467 42.059 0.148 0.000 0.890 132 L HN 0.149 nan 8.230 nan 0.000 0.431 133 R N -1.615 118.969 120.500 0.140 0.000 2.091 133 R HA -0.247 4.081 4.340 -0.020 0.000 0.238 133 R C 2.337 178.728 176.300 0.152 0.000 1.136 133 R CA 1.937 58.104 56.100 0.111 0.000 0.959 133 R CB -0.610 29.755 30.300 0.108 0.000 0.856 133 R HN 0.449 nan 8.270 nan 0.000 0.437 134 F N 0.161 120.134 119.950 0.038 0.000 2.069 134 F HA -0.259 4.258 4.527 -0.018 0.000 0.298 134 F C 1.439 177.255 175.800 0.026 0.000 1.113 134 F CA 1.634 59.616 58.000 -0.030 0.000 1.214 134 F CB -0.619 38.278 39.000 -0.172 0.000 0.978 134 F HN 0.031 nan 8.300 nan 0.000 0.474 135 Y N 0.376 120.663 120.300 -0.023 0.000 2.314 135 Y HA -0.132 4.407 4.550 -0.019 0.000 0.293 135 Y C 2.622 178.665 175.900 0.239 0.000 1.129 135 Y CA 1.371 59.473 58.100 0.004 0.000 1.201 135 Y CB -0.855 37.605 38.460 -0.000 0.000 0.999 135 Y HN 0.135 nan 8.280 nan 0.000 0.541 136 Q N 0.130 120.034 119.800 0.173 0.000 2.124 136 Q HA -0.171 4.157 4.340 -0.020 0.000 0.202 136 Q C 1.301 177.414 176.000 0.188 0.000 0.977 136 Q CA 1.497 57.396 55.803 0.159 0.000 0.850 136 Q CB -0.476 28.265 28.738 0.005 0.000 0.901 136 Q HN 0.673 nan 8.270 nan 0.000 0.429 137 N N -0.845 117.927 118.700 0.119 0.000 2.422 137 N HA -0.048 4.680 4.740 -0.020 0.000 0.181 137 N C -0.008 175.525 175.510 0.037 0.000 1.080 137 N CA -0.397 52.689 53.050 0.059 0.000 0.893 137 N CB 0.126 38.641 38.487 0.047 0.000 0.973 137 N HN 0.167 nan 8.380 nan 0.000 0.456 138 W N 3.140 124.353 121.300 -0.146 0.000 2.322 138 W HA 0.034 4.682 4.660 -0.020 0.000 0.328 138 W C -0.560 175.849 176.519 -0.184 0.000 1.395 138 W CA -0.073 57.141 57.345 -0.219 0.000 1.267 138 W CB 0.516 29.788 29.460 -0.313 0.000 1.259 138 W HN -0.053 nan 8.180 nan 0.000 0.560 139 Q N 8.686 127.945 119.800 -0.901 0.000 2.347 139 Q HA 0.288 4.616 4.340 -0.020 0.000 0.262 139 Q C -2.060 173.085 176.000 -1.424 0.000 0.980 139 Q CA -2.082 53.105 55.803 -1.026 0.000 0.867 139 Q CB 1.157 29.582 28.738 -0.522 0.000 1.242 139 Q HN 0.370 nan 8.270 nan 0.000 0.453 140 P HA 0.062 nan 4.420 nan 0.000 0.271 140 P C -0.055 176.832 177.300 -0.689 0.000 1.216 140 P CA 0.084 62.493 63.100 -1.152 0.000 0.771 140 P CB 0.939 32.109 31.700 -0.883 0.000 0.864 141 A N 3.213 125.608 122.820 -0.708 0.000 2.016 141 A HA 0.053 4.361 4.320 -0.020 0.000 0.217 141 A C 0.322 177.604 177.584 -0.504 0.000 1.162 141 A CA 0.740 52.344 52.037 -0.721 0.000 0.662 141 A CB -0.295 18.055 19.000 -1.084 0.000 0.812 141 A HN 0.559 nan 8.150 nan 0.000 0.450 142 W N -2.205 119.032 121.300 -0.105 0.000 2.962 142 W HA 0.690 5.338 4.660 -0.020 0.000 0.341 142 W C 0.096 176.549 176.519 -0.111 0.000 1.155 142 W CA -1.562 55.732 57.345 -0.086 0.000 1.165 142 W CB 0.825 30.251 29.460 -0.057 0.000 1.435 142 W HN 0.152 nan 8.180 nan 0.000 0.546 143 A N 3.104 126.010 122.820 0.143 0.000 2.466 143 A HA 0.493 4.801 4.320 -0.020 0.000 0.238 143 A C -2.137 175.452 177.584 0.008 0.000 1.074 143 A CA -0.770 51.288 52.037 0.036 0.000 0.774 143 A CB -0.785 18.235 19.000 0.033 0.000 1.015 143 A HN 0.197 nan 8.150 nan 0.000 0.498 144 P HA 0.277 nan 4.420 nan 0.000 0.269 144 P C 0.797 177.955 177.300 -0.237 0.000 1.209 144 P CA 1.585 64.499 63.100 -0.310 0.000 0.776 144 P CB 0.494 31.908 31.700 -0.477 0.000 0.876 145 G N 1.515 110.128 108.800 -0.311 0.000 2.176 145 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.252 145 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.252 145 G C 0.618 175.495 174.900 -0.038 0.000 1.024 145 G CA 0.710 45.795 45.100 -0.025 0.000 0.755 145 G HN 0.717 nan 8.290 nan 0.000 0.507 146 T N -4.722 109.752 114.554 -0.133 0.000 2.989 146 T HA 0.453 4.791 4.350 -0.020 0.000 0.250 146 T C 0.639 175.193 174.700 -0.243 0.000 0.981 146 T CA 0.914 62.949 62.100 -0.108 0.000 0.980 146 T CB 0.606 69.441 68.868 -0.056 0.000 1.133 146 T HN 0.485 nan 8.240 nan 0.000 0.489 147 Q N 0.359 119.964 119.800 -0.326 0.000 2.379 147 Q HA 0.512 4.840 4.340 -0.020 0.000 0.278 147 Q C -1.513 174.308 176.000 -0.299 0.000 1.068 147 Q CA -0.827 54.684 55.803 -0.486 0.000 0.816 147 Q CB 3.227 31.257 28.738 -1.181 0.000 1.387 147 Q HN 0.213 nan 8.270 nan 0.000 0.413 148 R N 1.989 122.349 120.500 -0.233 0.000 2.294 148 R HA 0.541 4.869 4.340 -0.020 0.000 0.319 148 R C -1.564 174.774 176.300 0.063 0.000 0.984 148 R CA -0.564 55.507 56.100 -0.049 0.000 0.861 148 R CB 0.688 30.979 30.300 -0.014 0.000 1.104 148 R HN 0.488 nan 8.270 nan 0.000 0.451 149 L N 5.803 127.149 121.223 0.206 0.000 2.457 149 L HA 0.266 4.594 4.340 -0.020 0.000 0.266 149 L C -1.444 175.504 176.870 0.129 0.000 0.979 149 L CA -0.686 54.288 54.840 0.225 0.000 0.857 149 L CB 1.078 43.365 42.059 0.381 0.000 1.213 149 L HN 0.627 nan 8.230 nan 0.000 0.418 150 Y N 4.740 124.943 120.300 -0.162 0.000 2.810 150 Y HA 0.360 4.897 4.550 -0.020 0.000 0.332 150 Y C 0.075 175.798 175.900 -0.295 0.000 1.243 150 Y CA 1.012 58.779 58.100 -0.554 0.000 1.537 150 Y CB 0.485 38.686 38.460 -0.431 0.000 1.265 150 Y HN 0.836 nan 8.280 nan 0.000 0.572 151 A N 5.757 128.143 122.820 -0.725 0.000 2.480 151 A HA 0.280 4.588 4.320 -0.020 0.000 0.289 151 A C -0.100 177.378 177.584 -0.176 0.000 1.044 151 A CA -0.909 50.986 52.037 -0.237 0.000 0.761 151 A CB 0.757 19.762 19.000 0.007 0.000 1.289 151 A HN 0.814 nan 8.150 nan 0.000 0.401 152 N N 1.251 119.891 118.700 -0.101 0.000 2.223 152 N HA -0.153 4.575 4.740 -0.020 0.000 0.185 152 N C 2.019 177.589 175.510 0.101 0.000 1.016 152 N CA 1.909 54.977 53.050 0.030 0.000 0.863 152 N CB -0.107 38.461 38.487 0.135 0.000 0.983 152 N HN 0.845 nan 8.380 nan 0.000 0.429 153 S N -0.877 114.901 115.700 0.129 0.000 2.474 153 S HA 0.019 4.477 4.470 -0.020 0.000 0.235 153 S C 2.029 176.807 174.600 0.296 0.000 0.997 153 S CA 0.985 59.338 58.200 0.255 0.000 0.949 153 S CB -0.043 63.333 63.200 0.293 0.000 0.766 153 S HN 0.204 nan 8.310 nan 0.000 0.517 154 S N 1.135 116.947 115.700 0.187 0.000 2.324 154 S HA 0.250 4.708 4.470 -0.020 0.000 0.210 154 S C 1.646 176.335 174.600 0.149 0.000 1.027 154 S CA 0.490 58.789 58.200 0.166 0.000 0.945 154 S CB -0.578 62.730 63.200 0.179 0.000 0.908 154 S HN 0.566 nan 8.310 nan 0.000 0.496 155 I N 1.254 121.910 120.570 0.144 0.000 2.493 155 I HA -0.015 4.143 4.170 -0.020 0.000 0.254 155 I C 2.130 178.325 176.117 0.131 0.000 1.160 155 I CA 1.147 62.521 61.300 0.123 0.000 1.445 155 I CB -0.652 37.406 38.000 0.096 0.000 1.086 155 I HN 0.490 nan 8.210 nan 0.000 0.433 156 G N 1.085 109.930 108.800 0.075 0.000 2.446 156 G HA2 -0.308 3.640 3.960 -0.020 0.000 0.217 156 G HA3 -0.308 3.640 3.960 -0.020 0.000 0.217 156 G C 1.532 176.394 174.900 -0.064 0.000 1.168 156 G CA 0.904 45.985 45.100 -0.031 0.000 0.771 156 G HN 0.386 nan 8.290 nan 0.000 0.551 157 L N -0.267 120.971 121.223 0.025 0.000 2.093 157 L HA 0.161 4.489 4.340 -0.020 0.000 0.208 157 L C 2.416 179.247 176.870 -0.066 0.000 1.085 157 L CA 1.387 56.180 54.840 -0.078 0.000 0.755 157 L CB -0.715 41.244 42.059 -0.168 0.000 0.904 157 L HN 0.232 nan 8.230 nan 0.000 0.435 158 F N 0.427 120.324 119.950 -0.088 0.000 2.091 158 F HA -0.122 4.393 4.527 -0.020 0.000 0.299 158 F C 2.167 177.911 175.800 -0.093 0.000 1.103 158 F CA 1.887 59.840 58.000 -0.078 0.000 1.228 158 F CB -1.034 37.931 39.000 -0.059 0.000 0.984 158 F HN 0.114 nan 8.300 nan 0.000 0.477 159 G N -0.348 108.323 108.800 -0.215 0.000 2.418 159 G HA2 -0.214 3.734 3.960 -0.020 0.000 0.217 159 G HA3 -0.214 3.734 3.960 -0.020 0.000 0.217 159 G C 1.836 176.576 174.900 -0.267 0.000 1.158 159 G CA 0.946 45.887 45.100 -0.265 0.000 0.771 159 G HN 0.669 nan 8.290 nan 0.000 0.545 160 A N 0.521 123.138 122.820 -0.338 0.000 1.908 160 A HA 0.073 4.381 4.320 -0.020 0.000 0.218 160 A C 2.432 179.841 177.584 -0.292 0.000 1.181 160 A CA 1.361 53.218 52.037 -0.299 0.000 0.627 160 A CB -0.372 18.421 19.000 -0.344 0.000 0.818 160 A HN 0.364 nan 8.150 nan 0.000 0.445 161 L N -1.148 119.875 121.223 -0.335 0.000 2.179 161 L HA -0.074 4.254 4.340 -0.020 0.000 0.208 161 L C 3.011 179.612 176.870 -0.449 0.000 1.096 161 L CA 0.798 55.441 54.840 -0.330 0.000 0.779 161 L CB -0.559 41.368 42.059 -0.220 0.000 0.922 161 L HN 0.421 nan 8.230 nan 0.000 0.443 162 A N 0.309 122.800 122.820 -0.548 0.000 2.019 162 A HA -0.133 4.175 4.320 -0.020 0.000 0.219 162 A C 2.093 179.443 177.584 -0.389 0.000 1.164 162 A CA 1.795 53.472 52.037 -0.601 0.000 0.644 162 A CB -0.641 17.862 19.000 -0.828 0.000 0.805 162 A HN 0.351 nan 8.150 nan 0.000 0.449 163 V N -3.644 116.106 119.914 -0.273 0.000 3.649 163 V HA 0.128 4.236 4.120 -0.020 0.000 0.275 163 V C 1.592 177.589 176.094 -0.162 0.000 1.281 163 V CA 0.999 63.185 62.300 -0.189 0.000 1.143 163 V CB -0.421 31.326 31.823 -0.126 0.000 0.892 163 V HN 0.399 nan 8.190 nan 0.000 0.441 164 K N 1.252 121.542 120.400 -0.184 0.000 2.026 164 K HA -0.031 4.277 4.320 -0.020 0.000 0.208 164 K C -0.043 176.522 176.600 -0.058 0.000 1.048 164 K CA 1.973 58.194 56.287 -0.109 0.000 0.929 164 K CB -1.354 31.101 32.500 -0.075 0.000 0.713 164 K HN 0.466 nan 8.250 nan 0.000 0.439 165 P HA -0.193 nan 4.420 nan 0.000 0.216 165 P C 1.403 178.684 177.300 -0.032 0.000 1.150 165 P CA 1.628 64.727 63.100 -0.003 0.000 0.843 165 P CB -0.051 31.656 31.700 0.013 0.000 0.787 166 S N -1.283 114.377 115.700 -0.066 0.000 2.419 166 S HA -0.045 4.413 4.470 -0.020 0.000 0.233 166 S C 1.928 176.493 174.600 -0.058 0.000 1.016 166 S CA 1.259 59.419 58.200 -0.067 0.000 0.974 166 S CB -1.705 61.438 63.200 -0.096 0.000 0.786 166 S HN 0.327 nan 8.310 nan 0.000 0.492 167 G N 0.587 109.353 108.800 -0.057 0.000 2.189 167 G HA2 -0.249 3.699 3.960 -0.020 0.000 0.267 167 G HA3 -0.249 3.699 3.960 -0.020 0.000 0.267 167 G C -0.019 174.845 174.900 -0.061 0.000 0.975 167 G CA 0.600 45.670 45.100 -0.051 0.000 0.644 167 G HN 0.600 nan 8.290 nan 0.000 0.537 168 L N 1.470 122.646 121.223 -0.078 0.000 2.379 168 L HA 0.587 4.915 4.340 -0.020 0.000 0.269 168 L C 1.478 178.297 176.870 -0.085 0.000 1.084 168 L CA -0.311 54.477 54.840 -0.087 0.000 0.802 168 L CB 1.415 43.406 42.059 -0.114 0.000 1.175 168 L HN 0.376 nan 8.230 nan 0.000 0.448 169 S N 0.522 116.177 115.700 -0.075 0.000 2.589 169 S HA 0.012 4.470 4.470 -0.020 0.000 0.265 169 S C 0.880 175.446 174.600 -0.056 0.000 1.342 169 S CA -0.338 57.832 58.200 -0.049 0.000 1.005 169 S CB 0.404 63.582 63.200 -0.038 0.000 0.909 169 S HN 0.549 nan 8.310 nan 0.000 0.555 170 F N 1.241 121.097 119.950 -0.156 0.000 2.095 170 F HA -0.125 4.390 4.527 -0.020 0.000 0.298 170 F C 2.518 178.206 175.800 -0.185 0.000 1.104 170 F CA 2.299 60.192 58.000 -0.178 0.000 1.232 170 F CB -0.468 38.425 39.000 -0.178 0.000 0.987 170 F HN 0.950 nan 8.300 nan 0.000 0.475 171 E N -0.522 119.636 120.200 -0.069 0.000 2.058 171 E HA -0.262 4.076 4.350 -0.020 0.000 0.194 171 E C 2.214 178.667 176.600 -0.244 0.000 0.997 171 E CA 1.403 57.709 56.400 -0.156 0.000 0.801 171 E CB -0.179 29.506 29.700 -0.026 0.000 0.746 171 E HN 0.447 nan 8.360 nan 0.000 0.450 172 Q N -0.077 119.616 119.800 -0.179 0.000 2.084 172 Q HA -0.137 4.191 4.340 -0.020 0.000 0.202 172 Q C 2.158 178.013 176.000 -0.242 0.000 0.978 172 Q CA 1.367 57.068 55.803 -0.169 0.000 0.844 172 Q CB -0.338 28.332 28.738 -0.114 0.000 0.898 172 Q HN 0.389 nan 8.270 nan 0.000 0.426 173 A N 0.698 123.340 122.820 -0.296 0.000 1.877 173 A HA -0.220 4.088 4.320 -0.020 0.000 0.216 173 A C 2.134 179.441 177.584 -0.462 0.000 1.186 173 A CA 1.892 53.727 52.037 -0.337 0.000 0.620 173 A CB -0.496 18.293 19.000 -0.350 0.000 0.822 173 A HN 0.345 nan 8.150 nan 0.000 0.443 174 M N -0.664 118.525 119.600 -0.685 0.000 2.117 174 M HA -0.156 4.313 4.480 -0.020 0.000 0.262 174 M C 2.119 177.862 176.300 -0.929 0.000 1.065 174 M CA 1.737 56.495 55.300 -0.904 0.000 1.114 174 M CB -0.444 31.457 32.600 -1.164 0.000 1.361 174 M HN 0.413 nan 8.290 nan 0.000 0.408 175 Q N -1.240 118.169 119.800 -0.652 0.000 2.046 175 Q HA -0.167 4.161 4.340 -0.020 0.000 0.200 175 Q C 2.247 178.112 176.000 -0.224 0.000 0.975 175 Q CA 2.190 57.777 55.803 -0.359 0.000 0.836 175 Q CB -0.861 27.802 28.738 -0.125 0.000 0.896 175 Q HN 0.648 nan 8.270 nan 0.000 0.428 176 T N 0.106 114.534 114.554 -0.210 0.000 2.857 176 T HA -0.058 4.280 4.350 -0.020 0.000 0.266 176 T C 1.671 176.295 174.700 -0.127 0.000 1.048 176 T CA 0.899 62.917 62.100 -0.137 0.000 1.139 176 T CB 0.179 68.974 68.868 -0.123 0.000 0.874 176 T HN 0.199 nan 8.240 nan 0.000 0.455 177 R N -0.572 119.822 120.500 -0.177 0.000 2.282 177 R HA 0.293 4.621 4.340 -0.020 0.000 0.195 177 R C 1.753 177.998 176.300 -0.091 0.000 0.909 177 R CA 0.323 56.346 56.100 -0.128 0.000 1.039 177 R CB 0.531 30.743 30.300 -0.148 0.000 1.015 177 R HN 0.293 nan 8.270 nan 0.000 0.513 178 V N -0.915 118.911 119.914 -0.147 0.000 3.054 178 V HA 0.025 4.133 4.120 -0.020 0.000 0.227 178 V C 1.380 177.534 176.094 0.101 0.000 1.252 178 V CA 0.470 62.758 62.300 -0.018 0.000 1.279 178 V CB -0.296 31.489 31.823 -0.063 0.000 1.118 178 V HN -0.031 nan 8.190 nan 0.000 0.504 179 F N 1.479 121.353 119.950 -0.128 0.000 2.102 179 F HA -0.131 4.384 4.527 -0.020 0.000 0.298 179 F C 2.592 178.308 175.800 -0.139 0.000 1.105 179 F CA 1.443 59.333 58.000 -0.184 0.000 1.239 179 F CB -1.206 37.597 39.000 -0.328 0.000 0.991 179 F HN 0.192 nan 8.300 nan 0.000 0.474 180 Q N -0.180 119.656 119.800 0.060 0.000 2.016 180 Q HA -0.135 4.193 4.340 -0.020 0.000 0.200 180 Q C -0.292 175.713 176.000 0.009 0.000 0.978 180 Q CA 1.682 57.485 55.803 0.000 0.000 0.833 180 Q CB -1.477 27.245 28.738 -0.026 0.000 0.895 180 Q HN 0.268 nan 8.270 nan 0.000 0.427 181 P HA -0.152 nan 4.420 nan 0.000 0.218 181 P C 0.676 178.004 177.300 0.047 0.000 1.148 181 P CA 1.244 64.359 63.100 0.026 0.000 0.822 181 P CB 0.014 31.730 31.700 0.027 0.000 0.784 182 L N -1.283 119.992 121.223 0.085 0.000 2.592 182 L HA 0.155 4.483 4.340 -0.020 0.000 0.227 182 L C 0.442 177.352 176.870 0.067 0.000 1.127 182 L CA 0.073 54.978 54.840 0.108 0.000 0.884 182 L CB -0.684 41.506 42.059 0.219 0.000 1.065 182 L HN -0.037 nan 8.230 nan 0.000 0.457 183 K N 0.779 121.194 120.400 0.025 0.000 3.096 183 K HA -0.172 4.137 4.320 -0.020 0.000 0.266 183 K C -0.258 176.313 176.600 -0.049 0.000 1.043 183 K CA 0.438 56.715 56.287 -0.017 0.000 0.758 183 K CB -1.908 30.590 32.500 -0.003 0.000 1.260 183 K HN 0.348 nan 8.250 nan 0.000 0.481 184 L N 1.410 122.583 121.223 -0.084 0.000 2.389 184 L HA 0.139 4.467 4.340 -0.020 0.000 0.265 184 L C 0.998 177.608 176.870 -0.434 0.000 1.167 184 L CA -0.459 54.247 54.840 -0.224 0.000 1.045 184 L CB 0.080 41.970 42.059 -0.281 0.000 1.351 184 L HN 0.155 nan 8.230 nan 0.000 0.419 185 N N 0.065 118.530 118.700 -0.392 0.000 2.398 185 N HA -0.004 4.724 4.740 -0.020 0.000 0.188 185 N C 0.264 175.154 175.510 -1.034 0.000 1.122 185 N CA 0.472 53.160 53.050 -0.603 0.000 0.866 185 N CB 0.253 38.481 38.487 -0.432 0.000 0.970 185 N HN 0.577 nan 8.380 nan 0.000 0.462 186 H N -1.249 117.472 119.070 -0.582 0.000 2.676 186 H HA 0.320 4.864 4.556 -0.020 0.000 0.238 186 H C -0.652 174.141 175.328 -0.891 0.000 1.276 186 H CA -0.167 55.570 56.048 -0.518 0.000 0.983 186 H CB 0.474 30.165 29.762 -0.119 0.000 2.000 186 H HN -0.182 nan 8.280 nan 0.000 0.584 187 T N 0.332 113.980 114.554 -1.509 0.000 2.848 187 T HA 0.396 4.734 4.350 -0.020 0.000 0.285 187 T C -1.119 172.554 174.700 -1.711 0.000 0.995 187 T CA -0.653 60.575 62.100 -1.453 0.000 0.970 187 T CB 1.272 69.223 68.868 -1.527 0.000 0.976 187 T HN 0.287 nan 8.240 nan 0.000 0.441 188 W N 1.727 122.693 121.300 -0.557 0.000 3.256 188 W HA 0.541 5.189 4.660 -0.018 0.000 0.324 188 W C 0.422 176.822 176.519 -0.200 0.000 1.196 188 W CA -0.857 56.315 57.345 -0.288 0.000 1.206 188 W CB 1.024 30.315 29.460 -0.282 0.000 1.385 188 W HN 0.486 nan 8.180 nan 0.000 0.522 189 I N 1.558 122.235 120.570 0.178 0.000 2.585 189 I HA -0.028 4.130 4.170 -0.020 0.000 0.254 189 I C 0.334 176.459 176.117 0.013 0.000 1.129 189 I CA 0.849 62.191 61.300 0.071 0.000 1.455 189 I CB -0.027 38.024 38.000 0.086 0.000 1.111 189 I HN 0.297 nan 8.210 nan 0.000 0.433 190 N N 1.018 119.733 118.700 0.025 0.000 2.442 190 N HA 0.256 4.984 4.740 -0.020 0.000 0.274 190 N C -0.874 174.524 175.510 -0.186 0.000 1.002 190 N CA -0.279 52.725 53.050 -0.077 0.000 0.910 190 N CB 2.751 41.201 38.487 -0.062 0.000 1.244 190 N HN -0.232 nan 8.380 nan 0.000 0.492 191 V N 4.298 124.014 119.914 -0.329 0.000 2.485 191 V HA 0.113 4.221 4.120 -0.020 0.000 0.287 191 V C -1.719 174.048 176.094 -0.546 0.000 1.022 191 V CA -0.854 61.098 62.300 -0.580 0.000 1.067 191 V CB 0.102 31.512 31.823 -0.689 0.000 0.967 191 V HN 0.487 nan 8.190 nan 0.000 0.479 192 P HA 0.241 nan 4.420 nan 0.000 0.274 192 P C -2.166 174.902 177.300 -0.387 0.000 1.231 192 P CA -1.788 60.977 63.100 -0.560 0.000 0.790 192 P CB 0.156 31.414 31.700 -0.738 0.000 0.951 193 P HA -0.216 nan 4.420 nan 0.000 0.216 193 P C 1.273 178.484 177.300 -0.149 0.000 1.150 193 P CA 2.016 65.022 63.100 -0.156 0.000 0.843 193 P CB -0.394 31.241 31.700 -0.108 0.000 0.787 194 A N -0.214 122.499 122.820 -0.178 0.000 2.024 194 A HA -0.195 4.113 4.320 -0.020 0.000 0.220 194 A C 1.968 179.480 177.584 -0.121 0.000 1.164 194 A CA 1.520 53.479 52.037 -0.130 0.000 0.643 194 A CB -0.737 18.187 19.000 -0.126 0.000 0.806 194 A HN 0.144 nan 8.150 nan 0.000 0.451 195 E N -0.765 119.309 120.200 -0.209 0.000 2.481 195 E HA 0.012 4.350 4.350 -0.020 0.000 0.198 195 E C 1.284 177.814 176.600 -0.117 0.000 1.027 195 E CA 0.038 56.339 56.400 -0.165 0.000 0.900 195 E CB 0.039 29.549 29.700 -0.317 0.000 0.993 195 E HN 0.740 nan 8.360 nan 0.000 0.482 196 E N 1.541 121.677 120.200 -0.105 0.000 2.160 196 E HA -0.220 4.118 4.350 -0.020 0.000 0.195 196 E C 1.991 178.604 176.600 0.022 0.000 0.991 196 E CA 1.317 57.702 56.400 -0.026 0.000 0.810 196 E CB -0.126 29.563 29.700 -0.019 0.000 0.742 196 E HN 0.243 nan 8.360 nan 0.000 0.466 197 K N 0.435 120.844 120.400 0.014 0.000 2.211 197 K HA -0.131 4.177 4.320 -0.020 0.000 0.204 197 K C 1.324 177.949 176.600 0.042 0.000 1.047 197 K CA 1.365 57.673 56.287 0.035 0.000 0.935 197 K CB -0.005 32.510 32.500 0.025 0.000 0.728 197 K HN -0.019 nan 8.250 nan 0.000 0.452 198 N N -0.302 118.417 118.700 0.032 0.000 2.236 198 N HA -0.038 4.690 4.740 -0.020 0.000 0.196 198 N C -0.815 174.730 175.510 0.059 0.000 1.114 198 N CA 0.002 53.071 53.050 0.032 0.000 0.859 198 N CB 0.214 38.712 38.487 0.018 0.000 0.982 198 N HN 0.182 nan 8.380 nan 0.000 0.493 199 Y N 2.845 123.075 120.300 -0.117 0.000 2.539 199 Y HA 0.422 4.962 4.550 -0.016 0.000 0.352 199 Y C 0.240 176.051 175.900 -0.148 0.000 1.004 199 Y CA -1.777 56.213 58.100 -0.183 0.000 1.278 199 Y CB -0.579 37.700 38.460 -0.302 0.000 1.136 199 Y HN -0.036 nan 8.280 nan 0.000 0.528 200 A N 5.925 128.791 122.820 0.078 0.000 2.507 200 A HA 0.086 4.394 4.320 -0.020 0.000 0.235 200 A C -0.494 177.087 177.584 -0.005 0.000 1.070 200 A CA -0.230 51.828 52.037 0.036 0.000 0.768 200 A CB 0.088 19.067 19.000 -0.036 0.000 1.011 200 A HN 0.867 nan 8.150 nan 0.000 0.502 201 W N 0.535 121.849 121.300 0.024 0.000 2.261 201 W HA 0.480 5.138 4.660 -0.004 0.000 0.323 201 W C 0.934 177.188 176.519 -0.442 0.000 1.243 201 W CA 0.621 57.786 57.345 -0.300 0.000 1.210 201 W CB 0.993 30.126 29.460 -0.544 0.000 1.149 201 W HN 0.937 nan 8.180 nan 0.000 0.562 202 G N 1.280 109.899 108.800 -0.303 0.000 2.476 202 G HA2 0.467 4.415 3.960 -0.020 0.000 0.286 202 G HA3 0.467 4.415 3.960 -0.020 0.000 0.286 202 G C -2.098 172.404 174.900 -0.665 0.000 1.177 202 G CA -0.456 44.205 45.100 -0.731 0.000 0.870 202 G HN 0.420 nan 8.290 nan 0.000 0.528 203 Y N -0.315 119.905 120.300 -0.133 0.000 2.338 203 Y HA 0.544 5.080 4.550 -0.023 0.000 0.333 203 Y C 0.427 176.320 175.900 -0.013 0.000 0.968 203 Y CA -0.783 57.290 58.100 -0.045 0.000 1.123 203 Y CB 2.289 40.726 38.460 -0.037 0.000 1.165 203 Y HN 0.503 nan 8.280 nan 0.000 0.452 204 R N 2.588 123.146 120.500 0.097 0.000 2.483 204 R HA 0.323 4.651 4.340 -0.020 0.000 0.303 204 R C -0.665 175.676 176.300 0.067 0.000 0.987 204 R CA -0.381 55.766 56.100 0.078 0.000 0.881 204 R CB 0.672 31.005 30.300 0.054 0.000 1.177 204 R HN 0.897 nan 8.270 nan 0.000 0.451 205 E N 2.654 122.893 120.200 0.065 0.000 2.440 205 E HA -0.264 4.074 4.350 -0.020 0.000 0.246 205 E C 0.568 177.197 176.600 0.048 0.000 1.165 205 E CA 0.780 57.207 56.400 0.045 0.000 0.726 205 E CB -1.089 28.629 29.700 0.030 0.000 1.271 205 E HN 1.182 nan 8.360 nan 0.000 0.397 206 G N 0.170 109.018 108.800 0.080 0.000 2.184 206 G HA2 -0.411 3.537 3.960 -0.020 0.000 0.264 206 G HA3 -0.411 3.537 3.960 -0.020 0.000 0.264 206 G C 0.277 175.262 174.900 0.141 0.000 0.975 206 G CA 0.817 45.971 45.100 0.090 0.000 0.642 206 G HN 0.304 nan 8.290 nan 0.000 0.536 207 K N 0.985 121.441 120.400 0.093 0.000 2.172 207 K HA 0.679 4.988 4.320 -0.020 0.000 0.276 207 K C 0.642 177.188 176.600 -0.091 0.000 1.013 207 K CA -0.022 56.269 56.287 0.006 0.000 0.913 207 K CB 0.888 33.369 32.500 -0.031 0.000 1.055 207 K HN 0.474 nan 8.250 nan 0.000 0.461 208 A N 3.498 126.151 122.820 -0.278 0.000 2.451 208 A HA 0.343 4.651 4.320 -0.020 0.000 0.266 208 A C -0.343 177.036 177.584 -0.341 0.000 1.119 208 A CA -0.389 51.273 52.037 -0.626 0.000 0.786 208 A CB -0.132 18.311 19.000 -0.927 0.000 1.061 208 A HN 0.548 nan 8.150 nan 0.000 0.503 209 V N 1.133 120.972 119.914 -0.125 0.000 2.971 209 V HA 0.689 4.797 4.120 -0.020 0.000 0.309 209 V C -0.745 175.441 176.094 0.153 0.000 1.130 209 V CA -0.833 61.506 62.300 0.066 0.000 0.964 209 V CB 1.196 33.046 31.823 0.044 0.000 1.029 209 V HN 0.953 nan 8.190 nan 0.000 0.427 210 H N 0.962 120.178 119.070 0.243 0.000 2.670 210 H HA 0.689 5.235 4.556 -0.016 0.000 0.361 210 H C -0.360 175.062 175.328 0.156 0.000 1.169 210 H CA -0.977 55.143 56.048 0.120 0.000 1.198 210 H CB 2.261 31.959 29.762 -0.106 0.000 1.700 210 H HN 0.791 nan 8.280 nan 0.000 0.542 211 V N 2.291 122.396 119.914 0.317 0.000 2.694 211 V HA -0.033 4.075 4.120 -0.020 0.000 0.306 211 V C -0.177 176.037 176.094 0.199 0.000 1.054 211 V CA 0.448 62.888 62.300 0.233 0.000 1.161 211 V CB 0.625 32.588 31.823 0.233 0.000 0.916 211 V HN 0.750 nan 8.190 nan 0.000 0.490 212 S N 7.327 123.127 115.700 0.167 0.000 2.586 212 S HA 0.466 4.925 4.470 -0.020 0.000 0.274 212 S C -2.275 172.411 174.600 0.144 0.000 1.281 212 S CA -0.696 57.586 58.200 0.137 0.000 1.035 212 S CB 1.140 64.402 63.200 0.103 0.000 0.962 212 S HN 0.814 nan 8.310 nan 0.000 0.512 213 P HA 0.377 nan 4.420 nan 0.000 0.266 213 P C -0.154 177.199 177.300 0.088 0.000 1.195 213 P CA 0.098 63.243 63.100 0.077 0.000 0.768 213 P CB 0.360 32.087 31.700 0.044 0.000 0.838 214 G N 0.483 109.331 108.800 0.080 0.000 2.677 214 G HA2 0.565 4.513 3.960 -0.020 0.000 0.291 214 G HA3 0.565 4.513 3.960 -0.020 0.000 0.291 214 G C -1.351 173.551 174.900 0.003 0.000 1.435 214 G CA -0.531 44.615 45.100 0.076 0.000 0.826 214 G HN 0.544 nan 8.290 nan 0.000 0.491 215 A N 0.229 123.039 122.820 -0.018 0.000 2.540 215 A HA 0.520 4.828 4.320 -0.020 0.000 0.239 215 A C 1.394 178.930 177.584 -0.080 0.000 1.061 215 A CA 0.574 52.579 52.037 -0.053 0.000 0.758 215 A CB -0.422 18.540 19.000 -0.063 0.000 0.991 215 A HN 1.742 nan 8.150 nan 0.000 0.502 216 L N 0.343 121.486 121.223 -0.134 0.000 4.179 216 L HA -0.325 4.003 4.340 -0.020 0.000 0.418 216 L C 1.261 177.916 176.870 -0.358 0.000 1.168 216 L CA 0.673 55.386 54.840 -0.212 0.000 0.972 216 L CB -1.798 40.196 42.059 -0.109 0.000 2.005 216 L HN 1.009 nan 8.230 nan 0.000 0.935 217 D N 0.371 120.514 120.400 -0.430 0.000 2.117 217 D HA -0.161 4.467 4.640 -0.020 0.000 0.197 217 D C 1.962 177.841 176.300 -0.701 0.000 0.987 217 D CA 1.528 54.991 54.000 -0.895 0.000 0.829 217 D CB -0.134 40.331 40.800 -0.560 0.000 0.961 217 D HN 0.454 nan 8.370 nan 0.000 0.460 218 A N 0.740 123.319 122.820 -0.401 0.000 1.908 218 A HA -0.216 4.092 4.320 -0.020 0.000 0.218 218 A C 2.111 179.516 177.584 -0.299 0.000 1.181 218 A CA 1.963 53.858 52.037 -0.237 0.000 0.627 218 A CB -0.666 18.280 19.000 -0.090 0.000 0.818 218 A HN 0.234 nan 8.150 nan 0.000 0.445 219 E N -0.622 119.213 120.200 -0.608 0.000 2.216 219 E HA 0.182 4.520 4.350 -0.020 0.000 0.192 219 E C 1.904 178.357 176.600 -0.245 0.000 0.988 219 E CA 1.096 57.072 56.400 -0.707 0.000 0.834 219 E CB -0.157 29.035 29.700 -0.846 0.000 0.772 219 E HN 0.593 nan 8.360 nan 0.000 0.479 220 A N -0.458 122.220 122.820 -0.237 0.000 2.055 220 A HA 0.116 4.424 4.320 -0.020 0.000 0.205 220 A C 0.807 178.461 177.584 0.116 0.000 1.235 220 A CA 0.457 52.477 52.037 -0.027 0.000 0.822 220 A CB 0.043 19.079 19.000 0.059 0.000 0.903 220 A HN 0.396 nan 8.150 nan 0.000 0.473 221 Y N -4.452 115.869 120.300 0.035 0.000 3.022 221 Y HA 0.465 5.003 4.550 -0.020 0.000 0.275 221 Y C 0.856 176.781 175.900 0.042 0.000 1.071 221 Y CA -0.333 57.803 58.100 0.059 0.000 1.276 221 Y CB -0.360 38.140 38.460 0.067 0.000 1.325 221 Y HN -0.003 nan 8.280 nan 0.000 0.594 222 G N 0.755 109.511 108.800 -0.073 0.000 3.277 222 G HA2 0.380 4.328 3.960 -0.020 0.000 0.243 222 G HA3 0.380 4.328 3.960 -0.020 0.000 0.243 222 G C -0.262 174.619 174.900 -0.032 0.000 1.107 222 G CA 0.055 45.115 45.100 -0.067 0.000 0.771 222 G HN 0.103 nan 8.290 nan 0.000 0.544 223 V N 0.565 120.466 119.914 -0.021 0.000 2.607 223 V HA 0.432 4.540 4.120 -0.020 0.000 0.289 223 V C -0.259 175.761 176.094 -0.123 0.000 1.053 223 V CA -0.408 61.831 62.300 -0.101 0.000 0.996 223 V CB 1.456 33.153 31.823 -0.210 0.000 0.995 223 V HN 0.141 nan 8.190 nan 0.000 0.476 224 K N 2.237 122.527 120.400 -0.183 0.000 2.324 224 K HA 0.790 5.098 4.320 -0.020 0.000 0.253 224 K C -0.579 175.907 176.600 -0.190 0.000 0.932 224 K CA -0.194 55.983 56.287 -0.184 0.000 0.799 224 K CB 2.041 34.354 32.500 -0.311 0.000 1.154 224 K HN 0.703 nan 8.250 nan 0.000 0.425 225 S N 0.121 115.767 115.700 -0.089 0.000 2.625 225 S HA 0.601 5.060 4.470 -0.020 0.000 0.271 225 S C -1.196 173.455 174.600 0.086 0.000 1.161 225 S CA -0.724 57.416 58.200 -0.100 0.000 0.820 225 S CB 1.041 64.145 63.200 -0.161 0.000 1.137 225 S HN 0.683 nan 8.310 nan 0.000 0.470 226 T N 0.182 114.772 114.554 0.059 0.000 2.927 226 T HA 0.516 4.854 4.350 -0.020 0.000 0.281 226 T C 1.246 176.022 174.700 0.127 0.000 0.998 226 T CA -0.528 61.650 62.100 0.129 0.000 1.019 226 T CB 0.810 69.694 68.868 0.026 0.000 1.061 226 T HN 0.437 nan 8.240 nan 0.000 0.518 227 I N 0.753 121.408 120.570 0.141 0.000 2.394 227 I HA -0.038 4.120 4.170 -0.020 0.000 0.251 227 I C 2.332 178.518 176.117 0.115 0.000 1.136 227 I CA 1.432 62.818 61.300 0.143 0.000 1.425 227 I CB -0.558 37.546 38.000 0.172 0.000 1.079 227 I HN 0.820 nan 8.210 nan 0.000 0.425 228 E N -0.009 120.139 120.200 -0.086 0.000 2.047 228 E HA -0.221 4.118 4.350 -0.020 0.000 0.191 228 E C 1.691 178.341 176.600 0.083 0.000 0.987 228 E CA 1.457 57.806 56.400 -0.086 0.000 0.799 228 E CB -0.200 29.344 29.700 -0.259 0.000 0.752 228 E HN 0.471 nan 8.360 nan 0.000 0.449 229 D N 0.175 120.600 120.400 0.042 0.000 2.144 229 D HA -0.121 4.508 4.640 -0.020 0.000 0.199 229 D C 1.843 178.234 176.300 0.152 0.000 0.984 229 D CA 0.913 54.943 54.000 0.049 0.000 0.834 229 D CB -0.010 40.745 40.800 -0.075 0.000 0.955 229 D HN 0.080 nan 8.370 nan 0.000 0.465 230 M N 0.257 119.966 119.600 0.180 0.000 2.175 230 M HA 0.007 4.476 4.480 -0.020 0.000 0.264 230 M C 2.262 178.735 176.300 0.287 0.000 1.063 230 M CA 0.678 56.146 55.300 0.280 0.000 1.119 230 M CB -1.055 31.694 32.600 0.248 0.000 1.377 230 M HN -0.023 nan 8.290 nan 0.000 0.415 231 A N 0.003 122.972 122.820 0.249 0.000 1.908 231 A HA -0.203 4.105 4.320 -0.020 0.000 0.218 231 A C 2.396 180.056 177.584 0.127 0.000 1.181 231 A CA 1.914 54.065 52.037 0.190 0.000 0.627 231 A CB -0.730 18.423 19.000 0.255 0.000 0.818 231 A HN 0.468 nan 8.150 nan 0.000 0.445 232 R N -1.494 119.101 120.500 0.160 0.000 2.115 232 R HA -0.145 4.183 4.340 -0.020 0.000 0.230 232 R C 2.127 178.530 176.300 0.172 0.000 1.111 232 R CA 1.220 57.393 56.100 0.122 0.000 0.976 232 R CB -0.349 30.024 30.300 0.122 0.000 0.870 232 R HN 0.842 nan 8.270 nan 0.000 0.445 233 W N 0.544 121.862 121.300 0.030 0.000 2.335 233 W HA -0.233 4.416 4.660 -0.019 0.000 0.311 233 W C 1.404 177.860 176.519 -0.105 0.000 1.213 233 W CA 1.296 58.652 57.345 0.018 0.000 1.274 233 W CB -0.054 29.464 29.460 0.097 0.000 1.148 233 W HN -0.039 nan 8.180 nan 0.000 0.498 234 V N 1.209 121.060 119.914 -0.105 0.000 2.358 234 V HA -0.335 3.773 4.120 -0.020 0.000 0.246 234 V C 2.363 178.136 176.094 -0.536 0.000 1.047 234 V CA 2.241 64.266 62.300 -0.458 0.000 1.035 234 V CB -1.028 30.659 31.823 -0.226 0.000 0.658 234 V HN 0.247 nan 8.190 nan 0.000 0.452 235 Q N -0.176 119.459 119.800 -0.275 0.000 2.096 235 Q HA -0.186 4.142 4.340 -0.020 0.000 0.204 235 Q C 2.483 178.311 176.000 -0.287 0.000 0.982 235 Q CA 1.979 57.633 55.803 -0.248 0.000 0.850 235 Q CB -0.285 28.376 28.738 -0.129 0.000 0.901 235 Q HN 0.603 nan 8.270 nan 0.000 0.422 236 S N 0.875 116.418 115.700 -0.262 0.000 2.368 236 S HA -0.091 4.368 4.470 -0.020 0.000 0.224 236 S C 1.556 175.911 174.600 -0.407 0.000 1.029 236 S CA 0.946 58.999 58.200 -0.245 0.000 0.988 236 S CB -0.188 62.945 63.200 -0.111 0.000 0.838 236 S HN 0.381 nan 8.310 nan 0.000 0.462 237 N N 1.124 119.407 118.700 -0.693 0.000 2.331 237 N HA 0.105 4.833 4.740 -0.020 0.000 0.180 237 N C 1.600 176.641 175.510 -0.782 0.000 1.019 237 N CA 0.547 53.086 53.050 -0.851 0.000 0.881 237 N CB -0.157 37.542 38.487 -1.313 0.000 0.972 237 N HN 0.334 nan 8.380 nan 0.000 0.435 238 L N 0.611 121.370 121.223 -0.773 0.000 2.109 238 L HA -0.043 4.285 4.340 -0.020 0.000 0.207 238 L C 0.655 177.362 176.870 -0.272 0.000 1.086 238 L CA 1.141 55.698 54.840 -0.473 0.000 0.760 238 L CB 0.090 41.910 42.059 -0.398 0.000 0.910 238 L HN -0.063 nan 8.230 nan 0.000 0.437 239 K N -0.567 119.680 120.400 -0.254 0.000 2.954 239 K HA 0.211 4.519 4.320 -0.020 0.000 0.171 239 K C -1.967 174.547 176.600 -0.144 0.000 1.079 239 K CA -1.202 54.986 56.287 -0.166 0.000 0.908 239 K CB 1.285 33.703 32.500 -0.136 0.000 1.142 239 K HN -0.083 nan 8.250 nan 0.000 0.613 240 P HA -0.108 nan 4.420 nan 0.000 0.219 240 P C 0.956 178.214 177.300 -0.070 0.000 1.150 240 P CA 0.573 63.607 63.100 -0.110 0.000 0.814 240 P CB 0.318 31.957 31.700 -0.101 0.000 0.787 241 L N -0.191 120.993 121.223 -0.065 0.000 2.610 241 L HA -0.019 4.309 4.340 -0.020 0.000 0.232 241 L C 1.239 178.083 176.870 -0.043 0.000 1.149 241 L CA 1.522 56.334 54.840 -0.046 0.000 0.872 241 L CB -1.256 40.778 42.059 -0.042 0.000 0.992 241 L HN -0.150 nan 8.230 nan 0.000 0.447 242 D N -1.003 119.366 120.400 -0.052 0.000 2.349 242 D HA 0.133 4.761 4.640 -0.020 0.000 0.215 242 D C 0.824 177.102 176.300 -0.036 0.000 1.016 242 D CA 0.293 54.267 54.000 -0.045 0.000 0.870 242 D CB 0.255 41.023 40.800 -0.055 0.000 0.917 242 D HN 0.199 nan 8.370 nan 0.000 0.524 243 I N 1.555 122.105 120.570 -0.034 0.000 2.496 243 I HA -0.014 4.144 4.170 -0.020 0.000 0.285 243 I C 1.404 177.514 176.117 -0.012 0.000 1.080 243 I CA -0.274 61.016 61.300 -0.018 0.000 1.404 243 I CB 0.821 38.814 38.000 -0.012 0.000 1.403 243 I HN -0.183 nan 8.210 nan 0.000 0.539 244 N N 3.749 122.445 118.700 -0.007 0.000 2.300 244 N HA -0.070 4.658 4.740 -0.020 0.000 0.179 244 N C 0.072 175.579 175.510 -0.004 0.000 1.016 244 N CA 0.771 53.817 53.050 -0.007 0.000 0.876 244 N CB -0.005 38.478 38.487 -0.007 0.000 0.979 244 N HN 0.549 nan 8.380 nan 0.000 0.432 245 E N 1.220 121.421 120.200 0.001 0.000 2.166 245 E HA 0.095 4.433 4.350 -0.020 0.000 0.279 245 E C 0.766 177.368 176.600 0.003 0.000 1.095 245 E CA 0.043 56.445 56.400 0.002 0.000 0.888 245 E CB 0.831 30.535 29.700 0.006 0.000 1.041 245 E HN 0.136 nan 8.360 nan 0.000 0.414 246 K N 1.269 121.669 120.400 0.000 0.000 2.057 246 K HA -0.147 4.162 4.320 -0.020 0.000 0.207 246 K C 1.898 178.502 176.600 0.006 0.000 1.049 246 K CA 1.774 58.061 56.287 0.001 0.000 0.931 246 K CB -0.114 32.385 32.500 -0.001 0.000 0.714 246 K HN 0.575 nan 8.250 nan 0.000 0.440 247 T N 0.041 114.599 114.554 0.007 0.000 2.951 247 T HA -0.080 4.258 4.350 -0.020 0.000 0.268 247 T C 1.844 176.557 174.700 0.023 0.000 1.073 247 T CA 0.608 62.715 62.100 0.012 0.000 1.134 247 T CB -0.120 68.751 68.868 0.005 0.000 0.884 247 T HN 0.024 nan 8.240 nan 0.000 0.479 248 L N 1.156 122.393 121.223 0.024 0.000 2.095 248 L HA 0.137 4.465 4.340 -0.020 0.000 0.204 248 L C 2.799 179.694 176.870 0.042 0.000 1.080 248 L CA 1.727 56.593 54.840 0.044 0.000 0.759 248 L CB -1.078 41.011 42.059 0.048 0.000 0.914 248 L HN 0.368 nan 8.230 nan 0.000 0.439 249 Q N -0.835 118.977 119.800 0.021 0.000 2.045 249 Q HA -0.342 3.987 4.340 -0.020 0.000 0.206 249 Q C 2.268 178.276 176.000 0.012 0.000 0.991 249 Q CA 2.456 58.262 55.803 0.005 0.000 0.851 249 Q CB -0.203 28.532 28.738 -0.006 0.000 0.911 249 Q HN 0.564 nan 8.270 nan 0.000 0.418 250 Q N -0.282 119.530 119.800 0.020 0.000 2.119 250 Q HA -0.062 4.266 4.340 -0.020 0.000 0.201 250 Q C 1.874 177.905 176.000 0.052 0.000 0.972 250 Q CA 1.921 57.741 55.803 0.028 0.000 0.847 250 Q CB -0.803 27.951 28.738 0.026 0.000 0.903 250 Q HN 0.538 nan 8.270 nan 0.000 0.433 251 G N 0.339 109.177 108.800 0.063 0.000 2.418 251 G HA2 -0.227 3.721 3.960 -0.020 0.000 0.217 251 G HA3 -0.227 3.721 3.960 -0.020 0.000 0.217 251 G C 1.442 176.414 174.900 0.121 0.000 1.158 251 G CA 0.934 46.092 45.100 0.097 0.000 0.771 251 G HN 0.419 nan 8.290 nan 0.000 0.545 252 I N 0.223 120.849 120.570 0.092 0.000 2.163 252 I HA -0.212 3.946 4.170 -0.020 0.000 0.243 252 I C 3.043 179.201 176.117 0.068 0.000 1.085 252 I CA 1.048 62.392 61.300 0.074 0.000 1.347 252 I CB -0.173 37.814 38.000 -0.023 0.000 1.044 252 I HN 0.142 nan 8.210 nan 0.000 0.408 253 Q N 0.439 120.262 119.800 0.039 0.000 2.084 253 Q HA -0.167 4.161 4.340 -0.020 0.000 0.202 253 Q C 2.417 178.459 176.000 0.070 0.000 0.978 253 Q CA 1.548 57.367 55.803 0.027 0.000 0.844 253 Q CB -0.387 28.355 28.738 0.008 0.000 0.898 253 Q HN 0.552 nan 8.270 nan 0.000 0.426 254 L N -0.019 121.270 121.223 0.110 0.000 2.083 254 L HA -0.148 4.180 4.340 -0.020 0.000 0.209 254 L C 2.397 179.431 176.870 0.273 0.000 1.083 254 L CA 1.062 56.008 54.840 0.177 0.000 0.752 254 L CB -0.539 41.626 42.059 0.177 0.000 0.899 254 L HN 0.114 nan 8.230 nan 0.000 0.433 255 A N -0.896 122.078 122.820 0.257 0.000 2.015 255 A HA -0.175 4.133 4.320 -0.020 0.000 0.219 255 A C 2.073 179.896 177.584 0.399 0.000 1.163 255 A CA 1.116 53.357 52.037 0.340 0.000 0.646 255 A CB -0.250 18.980 19.000 0.384 0.000 0.806 255 A HN 0.483 nan 8.150 nan 0.000 0.448 256 Q N 0.112 120.068 119.800 0.261 0.000 2.360 256 Q HA 0.170 4.498 4.340 -0.020 0.000 0.202 256 Q C -0.091 175.953 176.000 0.073 0.000 0.915 256 Q CA -0.276 55.614 55.803 0.145 0.000 0.943 256 Q CB 0.319 29.052 28.738 -0.008 0.000 1.064 256 Q HN 0.508 nan 8.270 nan 0.000 0.511 257 S N 0.758 116.502 115.700 0.072 0.000 2.603 257 S HA 0.279 4.737 4.470 -0.020 0.000 0.268 257 S C 0.028 174.491 174.600 -0.228 0.000 1.317 257 S CA -0.337 57.771 58.200 -0.154 0.000 1.012 257 S CB 0.705 63.729 63.200 -0.292 0.000 0.926 257 S HN 0.212 nan 8.310 nan 0.000 0.539 258 R N 1.155 121.450 120.500 -0.342 0.000 2.215 258 R HA 0.278 4.606 4.340 -0.020 0.000 0.336 258 R C -0.440 175.664 176.300 -0.327 0.000 0.996 258 R CA -0.144 55.852 56.100 -0.173 0.000 0.847 258 R CB 0.466 30.653 30.300 -0.188 0.000 1.127 258 R HN 0.694 nan 8.270 nan 0.000 0.465 259 Y N 0.607 120.901 120.300 -0.010 0.000 2.522 259 Y HA 0.175 4.713 4.550 -0.020 0.000 0.277 259 Y C 0.075 175.617 175.900 -0.597 0.000 1.104 259 Y CA 0.158 58.077 58.100 -0.302 0.000 1.260 259 Y CB 0.615 38.912 38.460 -0.272 0.000 1.151 259 Y HN 0.460 nan 8.280 nan 0.000 0.539 260 W N -0.050 121.417 121.300 0.277 0.000 3.127 260 W HA 0.563 5.211 4.660 -0.019 0.000 0.330 260 W C -0.891 175.739 176.519 0.184 0.000 1.187 260 W CA -0.978 56.489 57.345 0.202 0.000 1.198 260 W CB 1.142 30.709 29.460 0.177 0.000 1.408 260 W HN -0.448 nan 8.180 nan 0.000 0.529 261 Q N 1.324 121.328 119.800 0.340 0.000 2.353 261 Q HA 0.650 4.978 4.340 -0.020 0.000 0.268 261 Q C -1.172 174.861 176.000 0.056 0.000 1.045 261 Q CA -0.465 55.385 55.803 0.078 0.000 0.811 261 Q CB 2.349 31.078 28.738 -0.016 0.000 1.305 261 Q HN 0.441 nan 8.270 nan 0.000 0.447 262 T N 2.702 117.237 114.554 -0.032 0.000 2.965 262 T HA 0.580 4.918 4.350 -0.020 0.000 0.306 262 T C 0.367 175.020 174.700 -0.078 0.000 0.991 262 T CA 0.689 62.773 62.100 -0.028 0.000 1.001 262 T CB 0.518 69.390 68.868 0.006 0.000 0.984 262 T HN 1.006 nan 8.240 nan 0.000 0.446 263 G N 5.212 113.964 108.800 -0.080 0.000 2.596 263 G HA2 -0.279 3.669 3.960 -0.020 0.000 0.304 263 G HA3 -0.279 3.669 3.960 -0.020 0.000 0.304 263 G C 0.470 175.281 174.900 -0.149 0.000 1.189 263 G CA 0.695 45.741 45.100 -0.091 0.000 0.986 263 G HN 0.672 nan 8.290 nan 0.000 0.548 264 D N 0.786 121.106 120.400 -0.133 0.000 2.340 264 D HA 0.160 4.788 4.640 -0.020 0.000 0.220 264 D C 1.228 177.402 176.300 -0.210 0.000 1.039 264 D CA 0.287 54.199 54.000 -0.145 0.000 0.866 264 D CB 0.140 40.891 40.800 -0.083 0.000 0.913 264 D HN 0.273 nan 8.370 nan 0.000 0.523 265 M N 0.704 120.176 119.600 -0.212 0.000 2.318 265 M HA 0.245 4.713 4.480 -0.020 0.000 0.347 265 M C -1.414 174.728 176.300 -0.263 0.000 1.175 265 M CA -0.458 54.786 55.300 -0.094 0.000 1.075 265 M CB 1.099 33.734 32.600 0.058 0.000 1.614 265 M HN -0.197 nan 8.290 nan 0.000 0.456 266 Y N 1.722 122.132 120.300 0.183 0.000 2.429 266 Y HA 0.397 4.935 4.550 -0.020 0.000 0.342 266 Y C -0.199 175.864 175.900 0.272 0.000 1.004 266 Y CA -0.753 57.469 58.100 0.203 0.000 1.075 266 Y CB 1.503 40.048 38.460 0.142 0.000 1.214 266 Y HN 0.541 nan 8.280 nan 0.000 0.455 267 Q N 1.787 121.870 119.800 0.472 0.000 2.303 267 Q HA 0.567 4.895 4.340 -0.020 0.000 0.257 267 Q C -0.044 176.256 176.000 0.500 0.000 0.941 267 Q CA -0.275 55.811 55.803 0.472 0.000 0.931 267 Q CB 1.221 30.262 28.738 0.505 0.000 1.215 267 Q HN 0.894 nan 8.270 nan 0.000 0.437 268 G N 2.707 111.773 108.800 0.444 0.000 2.606 268 G HA2 0.480 4.428 3.960 -0.020 0.000 0.262 268 G HA3 0.480 4.428 3.960 -0.020 0.000 0.262 268 G C -0.885 174.178 174.900 0.272 0.000 1.394 268 G CA -0.839 44.538 45.100 0.462 0.000 1.044 268 G HN 0.611 nan 8.290 nan 0.000 0.553 269 L N 1.171 122.522 121.223 0.214 0.000 2.288 269 L HA 0.441 4.769 4.340 -0.020 0.000 0.283 269 L C 1.416 178.336 176.870 0.083 0.000 1.072 269 L CA 0.410 55.256 54.840 0.010 0.000 0.862 269 L CB 0.351 42.398 42.059 -0.020 0.000 1.245 269 L HN 1.039 nan 8.230 nan 0.000 0.432 270 G N 2.040 110.864 108.800 0.041 0.000 4.039 270 G HA2 -0.309 3.639 3.960 -0.020 0.000 0.220 270 G HA3 -0.309 3.639 3.960 -0.020 0.000 0.220 270 G C 0.054 174.997 174.900 0.071 0.000 1.391 270 G CA -0.138 44.981 45.100 0.031 0.000 0.920 270 G HN 0.521 nan 8.290 nan 0.000 0.599 271 W N 2.410 123.839 121.300 0.215 0.000 2.148 271 W HA 0.540 5.188 4.660 -0.019 0.000 0.347 271 W C 0.893 177.558 176.519 0.242 0.000 1.288 271 W CA 0.001 57.467 57.345 0.201 0.000 1.252 271 W CB 0.330 29.880 29.460 0.150 0.000 1.156 271 W HN 0.371 nan 8.180 nan 0.000 0.580 272 E N 1.322 121.866 120.200 0.574 0.000 2.277 272 E HA 0.621 4.960 4.350 -0.020 0.000 0.266 272 E C -0.920 175.981 176.600 0.501 0.000 0.901 272 E CA -1.213 55.494 56.400 0.512 0.000 0.782 272 E CB 1.880 31.874 29.700 0.491 0.000 1.228 272 E HN 0.172 nan 8.360 nan 0.000 0.424 273 M N 1.693 121.540 119.600 0.411 0.000 2.484 273 M HA 0.445 4.913 4.480 -0.020 0.000 0.289 273 M C -1.623 174.897 176.300 0.366 0.000 1.206 273 M CA -0.348 55.134 55.300 0.303 0.000 0.892 273 M CB 1.805 34.525 32.600 0.200 0.000 1.712 273 M HN 0.306 nan 8.290 nan 0.000 0.462 274 L N 0.597 122.000 121.223 0.299 0.000 2.333 274 L HA 0.582 4.911 4.340 -0.020 0.000 0.263 274 L C -0.656 176.388 176.870 0.289 0.000 1.014 274 L CA -0.698 54.323 54.840 0.303 0.000 0.820 274 L CB 1.687 43.827 42.059 0.135 0.000 1.352 274 L HN 0.556 nan 8.230 nan 0.000 0.421 275 D N 0.723 121.289 120.400 0.277 0.000 2.443 275 D HA -0.029 4.599 4.640 -0.020 0.000 0.239 275 D C -0.893 175.553 176.300 0.242 0.000 1.136 275 D CA 0.254 54.376 54.000 0.202 0.000 0.879 275 D CB 1.063 41.950 40.800 0.144 0.000 1.195 275 D HN 0.376 nan 8.370 nan 0.000 0.443 276 W N 4.229 125.578 121.300 0.081 0.000 2.520 276 W HA 0.285 4.933 4.660 -0.020 0.000 0.323 276 W C -2.373 174.192 176.519 0.076 0.000 1.062 276 W CA -1.888 55.523 57.345 0.110 0.000 1.215 276 W CB 1.365 30.912 29.460 0.145 0.000 1.340 276 W HN 0.218 nan 8.180 nan 0.000 0.516 277 P HA 0.130 nan 4.420 nan 0.000 0.275 277 P C -0.453 176.515 177.300 -0.554 0.000 1.227 277 P CA 0.008 62.315 63.100 -1.322 0.000 0.781 277 P CB 1.649 32.735 31.700 -1.024 0.000 0.906 278 V N -0.376 119.263 119.914 -0.457 0.000 2.713 278 V HA 0.466 4.574 4.120 -0.020 0.000 0.307 278 V C 0.270 176.096 176.094 -0.447 0.000 1.052 278 V CA -1.070 61.061 62.300 -0.282 0.000 0.967 278 V CB 1.290 32.965 31.823 -0.248 0.000 1.019 278 V HN 0.507 nan 8.190 nan 0.000 0.459 279 N N 4.737 123.203 118.700 -0.390 0.000 2.420 279 N HA 0.321 5.050 4.740 -0.020 0.000 0.262 279 N C -1.380 173.762 175.510 -0.613 0.000 1.144 279 N CA -2.128 50.662 53.050 -0.433 0.000 0.952 279 N CB 1.444 39.762 38.487 -0.282 0.000 1.081 279 N HN 0.528 nan 8.380 nan 0.000 0.480 280 P HA -0.107 nan 4.420 nan 0.000 0.218 280 P C 0.207 177.154 177.300 -0.588 0.000 1.148 280 P CA 1.194 63.630 63.100 -1.107 0.000 0.822 280 P CB 0.430 31.106 31.700 -1.707 0.000 0.784 281 D N -0.792 119.360 120.400 -0.414 0.000 2.218 281 D HA -0.107 4.521 4.640 -0.020 0.000 0.204 281 D C 2.155 178.325 176.300 -0.217 0.000 0.976 281 D CA 1.073 54.920 54.000 -0.256 0.000 0.853 281 D CB -0.630 40.056 40.800 -0.190 0.000 0.939 281 D HN 0.103 nan 8.370 nan 0.000 0.481 282 S N -0.483 115.067 115.700 -0.250 0.000 2.428 282 S HA -0.050 4.408 4.470 -0.020 0.000 0.230 282 S C 1.799 176.299 174.600 -0.167 0.000 1.014 282 S CA 0.682 58.768 58.200 -0.190 0.000 0.957 282 S CB -0.129 62.955 63.200 -0.194 0.000 0.784 282 S HN 0.444 nan 8.310 nan 0.000 0.499 283 I N -2.530 117.895 120.570 -0.241 0.000 3.339 283 I HA 0.239 4.397 4.170 -0.020 0.000 0.285 283 I C 1.923 177.994 176.117 -0.077 0.000 1.201 283 I CA 0.262 61.475 61.300 -0.146 0.000 1.434 283 I CB -0.399 37.410 38.000 -0.319 0.000 1.152 283 I HN 0.131 nan 8.210 nan 0.000 0.443 284 I N 2.500 122.975 120.570 -0.157 0.000 2.133 284 I HA -0.207 3.951 4.170 -0.020 0.000 0.238 284 I C 2.232 178.305 176.117 -0.074 0.000 1.074 284 I CA 1.556 62.793 61.300 -0.105 0.000 1.342 284 I CB -0.519 37.405 38.000 -0.126 0.000 1.053 284 I HN 0.275 nan 8.210 nan 0.000 0.404 285 N N 1.086 119.735 118.700 -0.085 0.000 2.244 285 N HA -0.099 4.629 4.740 -0.020 0.000 0.183 285 N C 1.827 177.309 175.510 -0.047 0.000 1.016 285 N CA 1.420 54.432 53.050 -0.063 0.000 0.866 285 N CB -0.750 37.696 38.487 -0.069 0.000 0.980 285 N HN 0.416 nan 8.380 nan 0.000 0.430 286 G N 0.550 109.325 108.800 -0.042 0.000 2.471 286 G HA2 -0.197 3.752 3.960 -0.020 0.000 0.219 286 G HA3 -0.197 3.752 3.960 -0.020 0.000 0.219 286 G C 1.426 176.331 174.900 0.008 0.000 1.125 286 G CA 1.019 46.111 45.100 -0.012 0.000 0.775 286 G HN 0.488 nan 8.290 nan 0.000 0.548 287 S N 1.119 116.825 115.700 0.010 0.000 2.603 287 S HA 0.048 4.506 4.470 -0.020 0.000 0.229 287 S C 0.926 175.494 174.600 -0.052 0.000 0.972 287 S CA 0.741 58.937 58.200 -0.006 0.000 0.935 287 S CB -0.476 62.714 63.200 -0.016 0.000 0.769 287 S HN 0.736 nan 8.310 nan 0.000 0.536 288 D N 1.554 121.925 120.400 -0.048 0.000 3.582 288 D HA -0.327 4.302 4.640 -0.020 0.000 0.258 288 D C -0.057 176.207 176.300 -0.060 0.000 1.930 288 D CA 1.422 55.389 54.000 -0.055 0.000 1.144 288 D CB -1.675 39.096 40.800 -0.049 0.000 0.858 288 D HN 0.395 nan 8.370 nan 0.000 1.045 289 N N -0.650 118.014 118.700 -0.060 0.000 2.965 289 N HA -0.245 4.483 4.740 -0.020 0.000 0.232 289 N C 1.315 176.802 175.510 -0.039 0.000 0.913 289 N CA 2.300 55.312 53.050 -0.063 0.000 0.981 289 N CB -1.202 37.224 38.487 -0.101 0.000 1.077 289 N HN 0.857 nan 8.380 nan 0.000 0.589 290 K N 0.390 120.774 120.400 -0.026 0.000 2.908 290 K HA -0.261 4.047 4.320 -0.020 0.000 0.198 290 K C 0.439 177.033 176.600 -0.010 0.000 0.946 290 K CA 1.736 58.014 56.287 -0.015 0.000 0.809 290 K CB -0.746 31.747 32.500 -0.013 0.000 1.398 290 K HN 0.572 nan 8.250 nan 0.000 0.533 291 I N 1.559 122.120 120.570 -0.016 0.000 2.315 291 I HA 0.131 4.290 4.170 -0.020 0.000 0.291 291 I C 1.718 177.835 176.117 0.001 0.000 1.006 291 I CA 0.101 61.398 61.300 -0.005 0.000 1.265 291 I CB 0.848 38.843 38.000 -0.008 0.000 1.387 291 I HN 0.252 nan 8.210 nan 0.000 0.475 292 A N 7.208 130.036 122.820 0.014 0.000 2.014 292 A HA 0.068 4.376 4.320 -0.020 0.000 0.218 292 A C 0.787 178.396 177.584 0.042 0.000 1.163 292 A CA 0.998 53.050 52.037 0.025 0.000 0.652 292 A CB 0.219 19.235 19.000 0.026 0.000 0.808 292 A HN 0.674 nan 8.150 nan 0.000 0.449 293 L N -2.464 118.787 121.223 0.047 0.000 2.513 293 L HA 0.643 4.971 4.340 -0.020 0.000 0.261 293 L C -1.613 175.296 176.870 0.066 0.000 0.945 293 L CA -0.478 54.405 54.840 0.073 0.000 0.848 293 L CB 2.075 44.186 42.059 0.086 0.000 1.334 293 L HN 0.061 nan 8.230 nan 0.000 0.407 294 A N 4.198 127.065 122.820 0.077 0.000 2.876 294 A HA 0.773 5.081 4.320 -0.020 0.000 0.309 294 A C -0.568 177.054 177.584 0.062 0.000 1.168 294 A CA 0.115 52.181 52.037 0.048 0.000 0.762 294 A CB 0.874 19.885 19.000 0.019 0.000 1.262 294 A HN 0.936 nan 8.150 nan 0.000 0.435 295 A N 2.728 125.589 122.820 0.069 0.000 2.289 295 A HA 0.771 5.079 4.320 -0.020 0.000 0.298 295 A C 0.080 177.598 177.584 -0.110 0.000 1.208 295 A CA -0.399 51.645 52.037 0.013 0.000 0.845 295 A CB 0.410 19.470 19.000 0.100 0.000 1.125 295 A HN 0.591 nan 8.150 nan 0.000 0.517 296 R N 2.601 123.002 120.500 -0.164 0.000 2.561 296 R HA 0.437 4.765 4.340 -0.020 0.000 0.297 296 R C -3.170 172.996 176.300 -0.222 0.000 0.969 296 R CA -2.174 53.835 56.100 -0.153 0.000 0.879 296 R CB 1.635 31.892 30.300 -0.073 0.000 1.178 296 R HN 0.405 nan 8.270 nan 0.000 0.445 297 P HA 0.017 nan 4.420 nan 0.000 0.268 297 P C -0.337 176.903 177.300 -0.099 0.000 1.205 297 P CA -0.208 62.778 63.100 -0.189 0.000 0.771 297 P CB 0.659 32.278 31.700 -0.135 0.000 0.858 298 V N 0.104 119.976 119.914 -0.070 0.000 2.715 298 V HA 0.570 4.678 4.120 -0.020 0.000 0.310 298 V C -0.282 175.924 176.094 0.187 0.000 1.054 298 V CA -1.116 61.222 62.300 0.064 0.000 0.928 298 V CB 2.061 33.907 31.823 0.038 0.000 1.007 298 V HN 0.343 nan 8.190 nan 0.000 0.437 299 K N 2.742 123.291 120.400 0.248 0.000 2.213 299 K HA 0.751 5.059 4.320 -0.020 0.000 0.270 299 K C 0.058 176.873 176.600 0.358 0.000 1.002 299 K CA -0.290 56.144 56.287 0.244 0.000 0.868 299 K CB 1.466 34.049 32.500 0.138 0.000 1.093 299 K HN 1.177 nan 8.250 nan 0.000 0.454 300 A N 5.252 128.250 122.820 0.297 0.000 2.440 300 A HA 0.250 4.558 4.320 -0.020 0.000 0.251 300 A C -0.015 177.520 177.584 -0.083 0.000 1.089 300 A CA -0.412 51.600 52.037 -0.041 0.000 0.779 300 A CB 0.064 19.018 19.000 -0.077 0.000 1.022 300 A HN 0.667 nan 8.150 nan 0.000 0.492 301 I N 3.322 123.763 120.570 -0.215 0.000 2.287 301 I HA 0.209 4.368 4.170 -0.020 0.000 0.290 301 I C 0.073 176.083 176.117 -0.179 0.000 1.069 301 I CA 0.404 61.622 61.300 -0.136 0.000 1.237 301 I CB 0.008 37.937 38.000 -0.119 0.000 1.418 301 I HN 0.490 nan 8.210 nan 0.000 0.481 302 T N 7.693 122.182 114.554 -0.109 0.000 2.893 302 T HA 0.446 4.784 4.350 -0.020 0.000 0.324 302 T C -1.630 173.031 174.700 -0.065 0.000 1.082 302 T CA -0.890 61.156 62.100 -0.090 0.000 0.983 302 T CB 1.272 70.108 68.868 -0.054 0.000 1.005 302 T HN 0.432 nan 8.240 nan 0.000 0.475 303 P HA 0.521 nan 4.420 nan 0.000 0.279 303 P C -2.988 174.221 177.300 -0.151 0.000 1.276 303 P CA -1.988 61.053 63.100 -0.098 0.000 0.801 303 P CB -0.039 31.619 31.700 -0.071 0.000 1.127 304 P HA 0.084 nan 4.420 nan 0.000 0.269 304 P C -0.380 176.749 177.300 -0.286 0.000 1.215 304 P CA 0.308 63.194 63.100 -0.357 0.000 0.780 304 P CB -0.023 31.282 31.700 -0.659 0.000 0.898 305 T N 4.184 118.563 114.554 -0.291 0.000 2.729 305 T HA 0.295 4.634 4.350 -0.020 0.000 0.296 305 T C -2.215 172.345 174.700 -0.233 0.000 0.928 305 T CA -1.266 60.699 62.100 -0.225 0.000 1.045 305 T CB -0.070 68.666 68.868 -0.220 0.000 0.902 305 T HN 0.262 nan 8.240 nan 0.000 0.500 306 P HA 0.149 nan 4.420 nan 0.000 0.267 306 P C -0.299 176.927 177.300 -0.124 0.000 1.200 306 P CA -0.382 62.636 63.100 -0.136 0.000 0.772 306 P CB 0.290 31.934 31.700 -0.093 0.000 0.855 307 A N 2.900 125.662 122.820 -0.096 0.000 2.589 307 A HA -0.018 4.291 4.320 -0.020 0.000 0.259 307 A C 0.217 177.748 177.584 -0.089 0.000 1.000 307 A CA 0.364 52.351 52.037 -0.083 0.000 0.847 307 A CB -0.889 18.077 19.000 -0.057 0.000 0.885 307 A HN 0.371 nan 8.150 nan 0.000 0.508 308 V N 5.967 125.820 119.914 -0.102 0.000 2.385 308 V HA 0.153 4.261 4.120 -0.020 0.000 0.269 308 V C 1.498 177.553 176.094 -0.064 0.000 1.043 308 V CA -0.253 61.993 62.300 -0.089 0.000 0.906 308 V CB 0.935 32.688 31.823 -0.117 0.000 0.995 308 V HN 1.039 nan 8.190 nan 0.000 0.467 309 R N 3.468 123.940 120.500 -0.047 0.000 2.148 309 R HA 0.042 4.370 4.340 -0.020 0.000 0.223 309 R C 1.353 177.644 176.300 -0.014 0.000 1.088 309 R CA 1.056 57.132 56.100 -0.040 0.000 0.985 309 R CB 0.030 30.306 30.300 -0.039 0.000 0.880 309 R HN 0.741 nan 8.270 nan 0.000 0.451 310 A N 1.534 124.372 122.820 0.029 0.000 3.077 310 A HA 0.217 4.525 4.320 -0.020 0.000 0.255 310 A C -0.491 177.190 177.584 0.161 0.000 1.728 310 A CA 0.114 52.225 52.037 0.123 0.000 1.383 310 A CB -0.005 19.073 19.000 0.130 0.000 1.097 310 A HN 0.020 nan 8.150 nan 0.000 0.634 311 S N 0.244 116.002 115.700 0.097 0.000 2.548 311 S HA 0.492 4.950 4.470 -0.020 0.000 0.286 311 S C -0.895 173.757 174.600 0.088 0.000 1.098 311 S CA -0.580 57.683 58.200 0.105 0.000 0.930 311 S CB 1.153 64.330 63.200 -0.039 0.000 1.070 311 S HN 0.666 nan 8.310 nan 0.000 0.480 312 W N 4.275 125.578 121.300 0.004 0.000 2.357 312 W HA 0.521 5.169 4.660 -0.020 0.000 0.317 312 W C -1.741 174.611 176.519 -0.278 0.000 1.101 312 W CA -0.490 56.780 57.345 -0.125 0.000 1.380 312 W CB 0.391 29.890 29.460 0.064 0.000 1.266 312 W HN 0.322 nan 8.180 nan 0.000 0.419 313 V N 7.650 127.125 119.914 -0.732 0.000 2.435 313 V HA 0.417 4.525 4.120 -0.020 0.000 0.290 313 V C -0.018 175.647 176.094 -0.714 0.000 1.030 313 V CA -0.362 61.462 62.300 -0.792 0.000 0.881 313 V CB 1.243 32.106 31.823 -1.599 0.000 0.983 313 V HN 0.649 nan 8.190 nan 0.000 0.445 314 H N 2.425 121.402 119.070 -0.156 0.000 2.981 314 H HA 0.897 5.441 4.556 -0.019 0.000 0.327 314 H C -1.300 174.246 175.328 0.364 0.000 1.342 314 H CA -1.273 54.792 56.048 0.029 0.000 1.123 314 H CB 2.246 32.048 29.762 0.067 0.000 1.851 314 H HN 0.447 nan 8.280 nan 0.000 0.531 315 K N 0.999 121.464 120.400 0.108 0.000 2.561 315 K HA 0.296 4.604 4.320 -0.020 0.000 0.254 315 K C -1.513 175.119 176.600 0.053 0.000 0.942 315 K CA -0.349 55.955 56.287 0.028 0.000 0.818 315 K CB 2.712 35.229 32.500 0.029 0.000 1.306 315 K HN 0.781 nan 8.250 nan 0.000 0.435 316 T N 1.221 115.849 114.554 0.123 0.000 2.934 316 T HA 0.858 5.197 4.350 -0.020 0.000 0.283 316 T C -0.504 174.282 174.700 0.143 0.000 1.005 316 T CA -0.005 62.235 62.100 0.235 0.000 1.041 316 T CB 0.848 69.817 68.868 0.169 0.000 1.042 316 T HN 0.691 nan 8.240 nan 0.000 0.505 317 G N 0.569 109.462 108.800 0.156 0.000 2.742 317 G HA2 0.723 4.671 3.960 -0.020 0.000 0.296 317 G HA3 0.723 4.671 3.960 -0.020 0.000 0.296 317 G C -1.622 173.366 174.900 0.148 0.000 1.436 317 G CA -0.159 45.034 45.100 0.154 0.000 0.928 317 G HN 0.967 nan 8.290 nan 0.000 0.520 318 A N 0.297 123.204 122.820 0.145 0.000 2.587 318 A HA 0.994 5.302 4.320 -0.020 0.000 0.293 318 A C 0.076 177.754 177.584 0.156 0.000 1.087 318 A CA 0.110 52.240 52.037 0.156 0.000 0.692 318 A CB 1.732 20.790 19.000 0.096 0.000 1.291 318 A HN 1.885 nan 8.150 nan 0.000 0.407 319 T N -2.437 112.246 114.554 0.215 0.000 2.724 319 T HA 0.618 4.956 4.350 -0.020 0.000 0.274 319 T C 1.320 176.129 174.700 0.182 0.000 0.984 319 T CA 0.197 62.402 62.100 0.174 0.000 1.024 319 T CB 0.903 69.920 68.868 0.248 0.000 1.320 319 T HN 1.517 nan 8.240 nan 0.000 0.555 320 G N -0.403 108.488 108.800 0.152 0.000 2.450 320 G HA2 0.151 4.099 3.960 -0.020 0.000 0.220 320 G HA3 0.151 4.099 3.960 -0.020 0.000 0.220 320 G C 1.175 176.167 174.900 0.153 0.000 1.130 320 G CA 0.640 45.815 45.100 0.126 0.000 0.760 320 G HN 1.145 nan 8.290 nan 0.000 0.557 321 G N -1.408 107.534 108.800 0.237 0.000 3.192 321 G HA2 0.471 4.419 3.960 -0.020 0.000 0.239 321 G HA3 0.471 4.419 3.960 -0.020 0.000 0.239 321 G C -0.371 174.520 174.900 -0.013 0.000 1.084 321 G CA -0.425 44.742 45.100 0.112 0.000 0.784 321 G HN 0.190 nan 8.290 nan 0.000 0.540 322 F N -0.556 119.524 119.950 0.216 0.000 2.599 322 F HA 0.697 5.212 4.527 -0.021 0.000 0.311 322 F C 0.262 176.194 175.800 0.220 0.000 1.076 322 F CA -1.111 57.054 58.000 0.274 0.000 0.937 322 F CB 2.446 41.631 39.000 0.309 0.000 1.282 322 F HN 0.017 nan 8.300 nan 0.000 0.460 323 G N 0.819 109.874 108.800 0.426 0.000 2.707 323 G HA2 0.592 4.540 3.960 -0.020 0.000 0.299 323 G HA3 0.592 4.540 3.960 -0.020 0.000 0.299 323 G C -1.647 173.410 174.900 0.262 0.000 1.442 323 G CA -0.611 44.631 45.100 0.237 0.000 1.009 323 G HN 0.565 nan 8.290 nan 0.000 0.515 324 S N 0.105 115.934 115.700 0.216 0.000 2.599 324 S HA 0.809 5.268 4.470 -0.020 0.000 0.294 324 S C -1.710 173.066 174.600 0.294 0.000 1.094 324 S CA -0.633 57.711 58.200 0.240 0.000 0.931 324 S CB 2.040 65.375 63.200 0.225 0.000 1.093 324 S HN 0.699 nan 8.310 nan 0.000 0.488 325 Y N 0.500 120.890 120.300 0.151 0.000 2.480 325 Y HA 0.583 5.120 4.550 -0.020 0.000 0.329 325 Y C -1.891 174.141 175.900 0.220 0.000 1.127 325 Y CA -0.673 57.529 58.100 0.170 0.000 1.037 325 Y CB 1.007 39.567 38.460 0.167 0.000 1.320 325 Y HN 0.484 nan 8.280 nan 0.000 0.446 326 V N 4.454 124.156 119.914 -0.355 0.000 2.709 326 V HA 0.981 5.090 4.120 -0.020 0.000 0.308 326 V C -0.801 175.038 176.094 -0.425 0.000 1.062 326 V CA -0.297 61.914 62.300 -0.148 0.000 0.901 326 V CB 1.463 33.439 31.823 0.254 0.000 1.003 326 V HN 0.994 nan 8.190 nan 0.000 0.425 327 A N 4.509 127.136 122.820 -0.322 0.000 2.549 327 A HA 1.039 5.347 4.320 -0.020 0.000 0.297 327 A C -1.281 176.027 177.584 -0.459 0.000 1.061 327 A CA -0.520 51.175 52.037 -0.570 0.000 0.690 327 A CB 1.848 20.367 19.000 -0.802 0.000 1.287 327 A HN 1.454 nan 8.150 nan 0.000 0.402 328 F N -0.794 118.707 119.950 -0.748 0.000 2.668 328 F HA 0.829 5.344 4.527 -0.020 0.000 0.309 328 F C -1.451 173.979 175.800 -0.616 0.000 1.117 328 F CA -1.212 56.423 58.000 -0.608 0.000 0.951 328 F CB 1.308 40.016 39.000 -0.487 0.000 1.323 328 F HN 0.307 nan 8.300 nan 0.000 0.451 329 I N 2.441 122.816 120.570 -0.325 0.000 2.495 329 I HA 0.314 4.473 4.170 -0.020 0.000 0.277 329 I C -2.175 173.823 176.117 -0.198 0.000 1.045 329 I CA -1.839 59.221 61.300 -0.400 0.000 1.135 329 I CB 1.846 39.424 38.000 -0.703 0.000 1.241 329 I HN 0.378 nan 8.210 nan 0.000 0.469 330 P HA -0.218 nan 4.420 nan 0.000 0.216 330 P C 1.426 178.670 177.300 -0.094 0.000 1.153 330 P CA 1.181 64.244 63.100 -0.062 0.000 0.858 330 P CB 0.385 32.059 31.700 -0.042 0.000 0.789 331 E N -0.284 119.863 120.200 -0.088 0.000 2.265 331 E HA -0.168 4.170 4.350 -0.020 0.000 0.196 331 E C 1.304 177.861 176.600 -0.071 0.000 0.996 331 E CA 1.247 57.615 56.400 -0.053 0.000 0.832 331 E CB -0.421 29.284 29.700 0.008 0.000 0.756 331 E HN -0.003 nan 8.360 nan 0.000 0.491 332 K N 0.286 120.608 120.400 -0.130 0.000 2.358 332 K HA 0.093 4.401 4.320 -0.020 0.000 0.197 332 K C -0.320 176.187 176.600 -0.154 0.000 1.025 332 K CA 0.429 56.637 56.287 -0.132 0.000 1.104 332 K CB 0.426 32.821 32.500 -0.174 0.000 0.855 332 K HN 0.197 nan 8.250 nan 0.000 0.531 333 E N 0.608 120.719 120.200 -0.148 0.000 2.476 333 E HA -0.233 4.105 4.350 -0.020 0.000 0.251 333 E C -0.584 175.925 176.600 -0.153 0.000 1.130 333 E CA 0.244 56.552 56.400 -0.153 0.000 0.736 333 E CB -1.563 28.041 29.700 -0.160 0.000 1.298 333 E HN 0.028 nan 8.360 nan 0.000 0.400 334 L N -0.257 120.879 121.223 -0.146 0.000 2.381 334 L HA 0.836 5.164 4.340 -0.020 0.000 0.268 334 L C 0.173 176.979 176.870 -0.107 0.000 0.997 334 L CA 0.284 55.060 54.840 -0.107 0.000 0.818 334 L CB 2.120 44.101 42.059 -0.130 0.000 1.310 334 L HN 0.089 nan 8.230 nan 0.000 0.416 335 G N 3.783 112.550 108.800 -0.055 0.000 2.559 335 G HA2 0.591 4.539 3.960 -0.020 0.000 0.291 335 G HA3 0.591 4.539 3.960 -0.020 0.000 0.291 335 G C -2.241 172.662 174.900 0.005 0.000 1.424 335 G CA -0.428 44.641 45.100 -0.052 0.000 0.786 335 G HN 0.778 nan 8.290 nan 0.000 0.485 336 I N -0.297 120.282 120.570 0.016 0.000 2.827 336 I HA 0.660 4.818 4.170 -0.020 0.000 0.298 336 I C -1.293 174.894 176.117 0.116 0.000 1.235 336 I CA -1.002 60.352 61.300 0.091 0.000 1.021 336 I CB 2.341 40.416 38.000 0.125 0.000 1.259 336 I HN 0.398 nan 8.210 nan 0.000 0.427 337 V N 7.098 127.113 119.914 0.168 0.000 2.588 337 V HA 0.543 4.651 4.120 -0.020 0.000 0.304 337 V C -0.487 175.736 176.094 0.215 0.000 1.042 337 V CA -0.468 61.947 62.300 0.191 0.000 0.877 337 V CB 1.834 33.779 31.823 0.203 0.000 0.996 337 V HN 0.637 nan 8.190 nan 0.000 0.425 338 M N 5.978 125.715 119.600 0.229 0.000 2.142 338 M HA 0.599 5.067 4.480 -0.020 0.000 0.299 338 M C -1.366 175.026 176.300 0.153 0.000 0.960 338 M CA -0.154 55.279 55.300 0.221 0.000 0.920 338 M CB 1.895 34.675 32.600 0.299 0.000 1.541 338 M HN 0.391 nan 8.290 nan 0.000 0.429 339 L N 2.901 124.111 121.223 -0.022 0.000 2.333 339 L HA 0.977 5.305 4.340 -0.020 0.000 0.280 339 L C -0.398 176.285 176.870 -0.311 0.000 1.004 339 L CA -0.704 53.966 54.840 -0.282 0.000 0.820 339 L CB 1.785 43.345 42.059 -0.832 0.000 1.247 339 L HN 0.792 nan 8.230 nan 0.000 0.416 340 A N 1.982 124.877 122.820 0.125 0.000 2.435 340 A HA 0.592 4.900 4.320 -0.020 0.000 0.304 340 A C -0.406 177.518 177.584 0.565 0.000 1.064 340 A CA -0.748 51.512 52.037 0.372 0.000 0.727 340 A CB 1.303 20.536 19.000 0.389 0.000 1.284 340 A HN 0.753 nan 8.150 nan 0.000 0.415 341 N N 1.178 120.149 118.700 0.453 0.000 2.575 341 N HA 0.171 4.900 4.740 -0.020 0.000 0.275 341 N C -0.460 175.053 175.510 0.005 0.000 1.202 341 N CA -0.114 52.899 53.050 -0.062 0.000 0.945 341 N CB 0.247 38.657 38.487 -0.129 0.000 1.247 341 N HN 0.613 nan 8.380 nan 0.000 0.510 342 K N 0.098 120.592 120.400 0.158 0.000 2.523 342 K HA 0.238 4.546 4.320 -0.020 0.000 0.257 342 K C -1.521 175.259 176.600 0.300 0.000 0.932 342 K CA -0.709 55.693 56.287 0.191 0.000 0.812 342 K CB 1.286 33.899 32.500 0.189 0.000 1.326 342 K HN -0.048 nan 8.250 nan 0.000 0.433 343 N N 3.871 122.703 118.700 0.219 0.000 2.605 343 N HA 0.097 4.825 4.740 -0.020 0.000 0.258 343 N C -1.395 174.210 175.510 0.158 0.000 1.156 343 N CA -0.128 53.024 53.050 0.169 0.000 1.008 343 N CB -0.253 38.310 38.487 0.127 0.000 1.354 343 N HN 0.460 nan 8.380 nan 0.000 0.509 344 Y N 1.169 121.513 120.300 0.074 0.000 2.488 344 Y HA 0.765 5.302 4.550 -0.021 0.000 0.325 344 Y C -2.461 173.460 175.900 0.036 0.000 1.204 344 Y CA -3.121 55.007 58.100 0.047 0.000 1.229 344 Y CB -0.074 38.409 38.460 0.039 0.000 1.274 344 Y HN 0.244 nan 8.280 nan 0.000 0.493 345 P HA 0.028 nan 4.420 nan 0.000 0.265 345 P C 0.021 177.216 177.300 -0.174 0.000 1.193 345 P CA 0.238 63.303 63.100 -0.057 0.000 0.765 345 P CB 0.711 32.427 31.700 0.026 0.000 0.823 346 N N 4.583 123.181 118.700 -0.170 0.000 2.061 346 N HA -0.151 4.578 4.740 -0.020 0.000 0.193 346 N C -0.882 174.536 175.510 -0.153 0.000 1.030 346 N CA 1.910 54.847 53.050 -0.188 0.000 0.856 346 N CB -1.865 36.544 38.487 -0.131 0.000 1.023 346 N HN 0.452 nan 8.380 nan 0.000 0.424 347 P HA -0.041 nan 4.420 nan 0.000 0.218 347 P C 0.979 178.264 177.300 -0.026 0.000 1.148 347 P CA 1.339 64.404 63.100 -0.058 0.000 0.822 347 P CB -0.055 31.624 31.700 -0.034 0.000 0.784 348 A N -0.070 122.761 122.820 0.019 0.000 1.930 348 A HA -0.179 4.129 4.320 -0.020 0.000 0.217 348 A C 2.214 179.876 177.584 0.131 0.000 1.175 348 A CA 1.171 53.273 52.037 0.108 0.000 0.627 348 A CB -0.875 18.258 19.000 0.221 0.000 0.815 348 A HN 0.085 nan 8.150 nan 0.000 0.443 349 R N -0.527 119.993 120.500 0.033 0.000 2.070 349 R HA -0.099 4.229 4.340 -0.020 0.000 0.233 349 R C 2.008 178.205 176.300 -0.172 0.000 1.137 349 R CA 1.630 57.703 56.100 -0.046 0.000 0.945 349 R CB -0.761 29.366 30.300 -0.288 0.000 0.845 349 R HN 0.370 nan 8.270 nan 0.000 0.430 350 V N 1.582 121.312 119.914 -0.307 0.000 2.358 350 V HA -0.242 3.866 4.120 -0.020 0.000 0.246 350 V C 1.954 178.119 176.094 0.117 0.000 1.047 350 V CA 2.157 64.339 62.300 -0.196 0.000 1.035 350 V CB -0.617 31.127 31.823 -0.132 0.000 0.658 350 V HN 0.360 nan 8.190 nan 0.000 0.452 351 D N 0.484 120.936 120.400 0.087 0.000 2.104 351 D HA -0.185 4.443 4.640 -0.020 0.000 0.194 351 D C 2.109 178.551 176.300 0.236 0.000 0.994 351 D CA 1.651 55.754 54.000 0.171 0.000 0.830 351 D CB -0.157 40.704 40.800 0.101 0.000 0.959 351 D HN 0.368 nan 8.370 nan 0.000 0.452 352 A N 0.487 123.408 122.820 0.169 0.000 1.877 352 A HA 0.034 4.343 4.320 -0.020 0.000 0.216 352 A C 2.418 180.129 177.584 0.211 0.000 1.186 352 A CA 2.196 54.324 52.037 0.151 0.000 0.620 352 A CB -1.227 17.837 19.000 0.106 0.000 0.822 352 A HN 0.364 nan 8.150 nan 0.000 0.443 353 A N -0.883 122.124 122.820 0.311 0.000 1.883 353 A HA -0.214 4.094 4.320 -0.020 0.000 0.217 353 A C 2.140 180.036 177.584 0.520 0.000 1.186 353 A CA 1.519 53.825 52.037 0.449 0.000 0.624 353 A CB -1.058 18.386 19.000 0.740 0.000 0.822 353 A HN 0.910 nan 8.150 nan 0.000 0.444 354 W N 0.521 122.062 121.300 0.402 0.000 2.335 354 W HA -0.219 4.429 4.660 -0.020 0.000 0.311 354 W C 1.915 178.576 176.519 0.237 0.000 1.213 354 W CA 2.049 59.589 57.345 0.325 0.000 1.274 354 W CB -0.374 29.142 29.460 0.092 0.000 1.148 354 W HN 0.379 nan 8.180 nan 0.000 0.498 355 Q N 0.766 120.521 119.800 -0.075 0.000 2.096 355 Q HA -0.216 4.113 4.340 -0.020 0.000 0.204 355 Q C 2.296 178.184 176.000 -0.186 0.000 0.982 355 Q CA 2.219 57.895 55.803 -0.211 0.000 0.850 355 Q CB -0.850 27.892 28.738 0.006 0.000 0.901 355 Q HN 0.520 nan 8.270 nan 0.000 0.422 356 I N 0.260 120.799 120.570 -0.051 0.000 2.163 356 I HA -0.267 3.891 4.170 -0.020 0.000 0.240 356 I C 2.308 178.394 176.117 -0.050 0.000 1.081 356 I CA 0.878 62.154 61.300 -0.041 0.000 1.353 356 I CB -0.281 37.725 38.000 0.010 0.000 1.054 356 I HN 0.124 nan 8.210 nan 0.000 0.407 357 L N 0.344 121.569 121.223 0.002 0.000 2.093 357 L HA -0.198 4.130 4.340 -0.020 0.000 0.208 357 L C 2.318 179.150 176.870 -0.064 0.000 1.085 357 L CA 1.364 56.213 54.840 0.015 0.000 0.755 357 L CB -0.823 41.300 42.059 0.107 0.000 0.904 357 L HN 0.349 nan 8.230 nan 0.000 0.435 358 N N 0.738 119.249 118.700 -0.315 0.000 2.120 358 N HA -0.180 4.548 4.740 -0.020 0.000 0.188 358 N C 1.801 177.200 175.510 -0.185 0.000 1.024 358 N CA 1.605 54.396 53.050 -0.432 0.000 0.852 358 N CB -0.034 37.722 38.487 -1.218 0.000 1.003 358 N HN 0.262 nan 8.380 nan 0.000 0.424 359 A N 0.105 122.819 122.820 -0.176 0.000 1.972 359 A HA -0.021 4.287 4.320 -0.020 0.000 0.219 359 A C 2.127 179.694 177.584 -0.028 0.000 1.169 359 A CA 1.002 52.987 52.037 -0.086 0.000 0.635 359 A CB -0.565 18.381 19.000 -0.089 0.000 0.810 359 A HN 0.392 nan 8.150 nan 0.000 0.446 360 L N -0.381 120.841 121.223 -0.002 0.000 2.529 360 L HA 0.020 4.348 4.340 -0.020 0.000 0.223 360 L C 1.742 178.710 176.870 0.163 0.000 1.113 360 L CA -0.067 54.824 54.840 0.085 0.000 0.861 360 L CB -0.227 41.901 42.059 0.116 0.000 1.012 360 L HN 0.604 nan 8.230 nan 0.000 0.461 361 Q N 0.000 119.868 119.800 0.113 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 361 Q CA 0.000 55.891 55.803 0.146 0.000 1.022 361 Q CB 0.000 28.887 28.738 0.248 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481