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 2pu4_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 0.000 177.448 177.584 -0.227 0.000 1.274 4 A CA 0.000 51.897 52.037 -0.233 0.000 0.836 4 A CB 0.000 18.892 19.000 -0.179 0.000 0.831 5 P HA 0.041 nan 4.420 nan 0.000 0.264 5 P C 0.762 177.961 177.300 -0.168 0.000 1.173 5 P CA 0.434 63.384 63.100 -0.250 0.000 0.761 5 P CB 0.641 32.121 31.700 -0.367 0.000 0.794 6 Q N 2.585 122.329 119.800 -0.093 0.000 2.170 6 Q HA -0.232 4.104 4.340 -0.006 0.000 0.203 6 Q C 1.968 177.934 176.000 -0.057 0.000 0.976 6 Q CA 1.716 57.493 55.803 -0.043 0.000 0.858 6 Q CB -0.505 28.218 28.738 -0.025 0.000 0.907 6 Q HN 0.478 nan 8.270 nan 0.000 0.433 7 Q N -0.475 119.257 119.800 -0.113 0.000 2.112 7 Q HA -0.198 4.138 4.340 -0.006 0.000 0.206 7 Q C 1.878 177.787 176.000 -0.151 0.000 0.987 7 Q CA 1.841 57.562 55.803 -0.137 0.000 0.858 7 Q CB -0.137 28.479 28.738 -0.203 0.000 0.905 7 Q HN 0.539 nan 8.270 nan 0.000 0.420 8 I N 0.641 121.091 120.570 -0.201 0.000 2.233 8 I HA -0.254 3.913 4.170 -0.006 0.000 0.243 8 I C 1.935 178.047 176.117 -0.008 0.000 1.093 8 I CA 0.644 61.856 61.300 -0.147 0.000 1.380 8 I CB -0.472 37.403 38.000 -0.209 0.000 1.067 8 I HN 0.180 nan 8.210 nan 0.000 0.413 9 N N 1.269 120.043 118.700 0.124 0.000 2.060 9 N HA -0.225 4.511 4.740 -0.006 0.000 0.195 9 N C 1.441 177.086 175.510 0.225 0.000 1.028 9 N CA 1.756 54.978 53.050 0.288 0.000 0.861 9 N CB -0.586 38.077 38.487 0.293 0.000 1.029 9 N HN 0.348 nan 8.380 nan 0.000 0.428 10 D N 0.502 120.960 120.400 0.097 0.000 2.078 10 D HA -0.101 4.535 4.640 -0.006 0.000 0.193 10 D C 2.046 178.370 176.300 0.041 0.000 0.990 10 D CA 0.553 54.593 54.000 0.067 0.000 0.827 10 D CB -0.451 40.359 40.800 0.017 0.000 0.975 10 D HN 0.171 nan 8.370 nan 0.000 0.451 11 I N 0.479 121.039 120.570 -0.016 0.000 2.315 11 I HA -0.187 3.979 4.170 -0.006 0.000 0.248 11 I C 2.160 178.237 176.117 -0.066 0.000 1.117 11 I CA 0.775 62.054 61.300 -0.035 0.000 1.404 11 I CB -0.131 37.837 38.000 -0.053 0.000 1.071 11 I HN -0.187 nan 8.210 nan 0.000 0.419 12 V N 0.852 120.669 119.914 -0.160 0.000 2.255 12 V HA -0.355 3.761 4.120 -0.006 0.000 0.247 12 V C 2.591 178.568 176.094 -0.194 0.000 1.051 12 V CA 2.317 64.427 62.300 -0.316 0.000 1.018 12 V CB -1.062 30.224 31.823 -0.895 0.000 0.641 12 V HN 0.479 nan 8.190 nan 0.000 0.445 13 H N 0.141 119.179 119.070 -0.054 0.000 2.353 13 H HA -0.087 4.466 4.556 -0.006 0.000 0.300 13 H C 2.587 177.935 175.328 0.033 0.000 1.090 13 H CA 1.773 57.862 56.048 0.067 0.000 1.327 13 H CB -0.104 29.707 29.762 0.083 0.000 1.383 13 H HN 0.375 nan 8.280 nan 0.000 0.508 14 R N -0.219 120.354 120.500 0.122 0.000 2.120 14 R HA -0.073 4.263 4.340 -0.006 0.000 0.234 14 R C 2.141 178.452 176.300 0.020 0.000 1.123 14 R CA 1.603 57.739 56.100 0.061 0.000 0.975 14 R CB -0.033 30.291 30.300 0.041 0.000 0.866 14 R HN 0.281 nan 8.270 nan 0.000 0.446 15 T N 0.845 115.393 114.554 -0.009 0.000 2.866 15 T HA 0.066 4.412 4.350 -0.006 0.000 0.250 15 T C 1.847 176.493 174.700 -0.089 0.000 1.033 15 T CA 0.475 62.556 62.100 -0.032 0.000 1.145 15 T CB 0.104 68.958 68.868 -0.022 0.000 0.866 15 T HN -0.003 nan 8.240 nan 0.000 0.434 16 I N 1.922 122.396 120.570 -0.160 0.000 2.353 16 I HA -0.068 4.099 4.170 -0.006 0.000 0.248 16 I C 2.598 178.481 176.117 -0.390 0.000 1.119 16 I CA 1.224 62.308 61.300 -0.360 0.000 1.417 16 I CB -1.833 35.765 38.000 -0.669 0.000 1.078 16 I HN 0.233 nan 8.210 nan 0.000 0.421 17 T N 2.469 116.900 114.554 -0.204 0.000 2.635 17 T HA -0.097 4.249 4.350 -0.006 0.000 0.267 17 T C -0.231 174.401 174.700 -0.113 0.000 1.040 17 T CA 1.934 63.963 62.100 -0.117 0.000 1.156 17 T CB -1.243 67.665 68.868 0.067 0.000 0.863 17 T HN 0.233 nan 8.240 nan 0.000 0.430 18 P HA -0.022 nan 4.420 nan 0.000 0.215 18 P C 1.669 178.909 177.300 -0.100 0.000 1.153 18 P CA 0.605 63.666 63.100 -0.064 0.000 0.853 18 P CB -0.222 31.457 31.700 -0.035 0.000 0.788 19 L N -0.557 120.582 121.223 -0.140 0.000 2.012 19 L HA -0.156 4.180 4.340 -0.006 0.000 0.210 19 L C 2.319 179.042 176.870 -0.245 0.000 1.073 19 L CA 1.829 56.564 54.840 -0.175 0.000 0.748 19 L CB -1.234 40.710 42.059 -0.191 0.000 0.891 19 L HN -0.165 nan 8.230 nan 0.000 0.431 20 I N -0.594 119.800 120.570 -0.295 0.000 2.226 20 I HA -0.302 3.864 4.170 -0.006 0.000 0.245 20 I C 2.561 178.577 176.117 -0.168 0.000 1.100 20 I CA 1.648 62.781 61.300 -0.279 0.000 1.374 20 I CB -0.325 37.483 38.000 -0.321 0.000 1.057 20 I HN 0.441 nan 8.210 nan 0.000 0.413 21 E N 0.584 120.711 120.200 -0.122 0.000 2.031 21 E HA -0.287 4.059 4.350 -0.006 0.000 0.193 21 E C 2.232 178.792 176.600 -0.066 0.000 0.994 21 E CA 1.430 57.788 56.400 -0.070 0.000 0.800 21 E CB 0.026 29.699 29.700 -0.045 0.000 0.752 21 E HN 0.496 nan 8.360 nan 0.000 0.447 22 Q N -0.447 119.310 119.800 -0.072 0.000 2.124 22 Q HA -0.155 4.182 4.340 -0.006 0.000 0.202 22 Q C 1.910 177.878 176.000 -0.055 0.000 0.977 22 Q CA 1.129 56.901 55.803 -0.051 0.000 0.850 22 Q CB 0.144 28.856 28.738 -0.043 0.000 0.901 22 Q HN 0.200 nan 8.270 nan 0.000 0.429 23 Q N 0.048 119.788 119.800 -0.101 0.000 2.319 23 Q HA 0.085 4.421 4.340 -0.006 0.000 0.202 23 Q C -0.373 175.574 176.000 -0.088 0.000 0.896 23 Q CA 0.135 55.877 55.803 -0.103 0.000 0.942 23 Q CB 0.696 29.285 28.738 -0.247 0.000 1.083 23 Q HN 0.280 nan 8.270 nan 0.000 0.510 24 K N 0.954 121.304 120.400 -0.084 0.000 3.156 24 K HA -0.187 4.129 4.320 -0.006 0.000 0.266 24 K C -0.477 176.085 176.600 -0.063 0.000 0.966 24 K CA 0.304 56.554 56.287 -0.062 0.000 0.719 24 K CB -1.958 30.519 32.500 -0.038 0.000 1.333 24 K HN 0.277 nan 8.250 nan 0.000 0.468 25 I N 0.939 121.446 120.570 -0.105 0.000 2.452 25 I HA 0.002 4.168 4.170 -0.006 0.000 0.287 25 I C -0.915 175.201 176.117 -0.001 0.000 1.079 25 I CA -1.985 59.269 61.300 -0.078 0.000 1.387 25 I CB 0.769 38.652 38.000 -0.196 0.000 1.404 25 I HN 0.025 nan 8.210 nan 0.000 0.522 26 P HA -0.018 nan 4.420 nan 0.000 0.216 26 P C 0.347 177.763 177.300 0.192 0.000 1.153 26 P CA 0.545 63.680 63.100 0.058 0.000 0.848 26 P CB 0.284 31.963 31.700 -0.036 0.000 0.787 27 G N -1.449 107.500 108.800 0.249 0.000 2.742 27 G HA2 0.650 4.606 3.960 -0.006 0.000 0.296 27 G HA3 0.650 4.606 3.960 -0.006 0.000 0.296 27 G C -2.002 173.156 174.900 0.430 0.000 1.436 27 G CA -0.371 44.941 45.100 0.352 0.000 0.928 27 G HN 0.050 nan 8.290 nan 0.000 0.520 28 M N 1.292 121.180 119.600 0.480 0.000 2.365 28 M HA 0.719 5.195 4.480 -0.006 0.000 0.288 28 M C -1.412 175.216 176.300 0.546 0.000 1.152 28 M CA -0.470 55.069 55.300 0.399 0.000 0.948 28 M CB 2.168 34.869 32.600 0.168 0.000 1.729 28 M HN 1.134 nan 8.290 nan 0.000 0.487 29 A N 3.552 126.536 122.820 0.274 0.000 2.386 29 A HA 0.894 5.210 4.320 -0.006 0.000 0.311 29 A C -1.702 176.076 177.584 0.323 0.000 1.068 29 A CA -0.643 51.593 52.037 0.333 0.000 0.743 29 A CB 1.811 20.947 19.000 0.226 0.000 1.258 29 A HN 0.636 nan 8.150 nan 0.000 0.429 30 V N 1.014 121.221 119.914 0.489 0.000 2.656 30 V HA 0.757 4.873 4.120 -0.006 0.000 0.307 30 V C 0.146 176.517 176.094 0.463 0.000 1.051 30 V CA -0.275 62.290 62.300 0.441 0.000 0.893 30 V CB 1.784 33.899 31.823 0.486 0.000 0.999 30 V HN 1.358 nan 8.190 nan 0.000 0.426 31 A N 4.224 127.259 122.820 0.358 0.000 2.331 31 A HA 0.865 5.181 4.320 -0.006 0.000 0.320 31 A C -0.883 176.837 177.584 0.227 0.000 1.138 31 A CA -0.541 51.672 52.037 0.294 0.000 0.790 31 A CB 1.542 20.705 19.000 0.270 0.000 1.206 31 A HN 0.672 nan 8.150 nan 0.000 0.470 32 V N 3.432 123.487 119.914 0.235 0.000 2.398 32 V HA 0.323 4.439 4.120 -0.006 0.000 0.286 32 V C -0.601 175.597 176.094 0.174 0.000 1.026 32 V CA -0.243 62.183 62.300 0.210 0.000 0.868 32 V CB 1.163 33.138 31.823 0.253 0.000 0.982 32 V HN 0.698 nan 8.190 nan 0.000 0.443 33 I N 5.966 126.605 120.570 0.114 0.000 2.297 33 I HA 0.336 4.502 4.170 -0.006 0.000 0.291 33 I C -0.626 175.594 176.117 0.172 0.000 1.033 33 I CA -0.105 61.239 61.300 0.074 0.000 1.253 33 I CB 0.473 38.451 38.000 -0.036 0.000 1.396 33 I HN 0.593 nan 8.210 nan 0.000 0.476 34 Y N 5.364 125.734 120.300 0.117 0.000 2.350 34 Y HA 0.350 4.896 4.550 -0.006 0.000 0.338 34 Y C 0.306 176.258 175.900 0.086 0.000 0.961 34 Y CA -0.972 57.190 58.100 0.103 0.000 1.100 34 Y CB 1.148 39.687 38.460 0.131 0.000 1.179 34 Y HN 0.661 nan 8.280 nan 0.000 0.454 35 Q N 4.693 124.203 119.800 -0.483 0.000 2.435 35 Q HA -0.272 4.064 4.340 -0.006 0.000 0.312 35 Q C 1.115 177.016 176.000 -0.165 0.000 1.333 35 Q CA 1.208 56.790 55.803 -0.367 0.000 0.883 35 Q CB -1.556 26.914 28.738 -0.447 0.000 1.170 35 Q HN 1.360 nan 8.270 nan 0.000 0.443 36 G N -0.799 107.921 108.800 -0.133 0.000 2.205 36 G HA2 -0.353 3.604 3.960 -0.006 0.000 0.261 36 G HA3 -0.353 3.604 3.960 -0.006 0.000 0.261 36 G C 0.058 174.892 174.900 -0.110 0.000 0.980 36 G CA 0.728 45.757 45.100 -0.119 0.000 0.632 36 G HN 0.328 nan 8.290 nan 0.000 0.533 37 K N 1.459 121.807 120.400 -0.087 0.000 2.164 37 K HA 0.565 4.881 4.320 -0.006 0.000 0.258 37 K C -2.651 173.726 176.600 -0.371 0.000 0.951 37 K CA -2.012 54.149 56.287 -0.210 0.000 0.844 37 K CB 2.753 35.133 32.500 -0.200 0.000 1.099 37 K HN 0.064 nan 8.250 nan 0.000 0.435 38 P HA 0.223 nan 4.420 nan 0.000 0.288 38 P C -1.521 175.108 177.300 -1.118 0.000 1.267 38 P CA -0.419 62.298 63.100 -0.638 0.000 0.815 38 P CB 0.594 31.995 31.700 -0.497 0.000 0.989 39 Y N 1.394 121.361 120.300 -0.555 0.000 2.421 39 Y HA 0.454 5.001 4.550 -0.006 0.000 0.339 39 Y C -0.182 175.382 175.900 -0.561 0.000 0.996 39 Y CA -0.593 57.205 58.100 -0.504 0.000 1.046 39 Y CB 1.871 40.218 38.460 -0.189 0.000 1.226 39 Y HN 0.284 nan 8.280 nan 0.000 0.445 40 Y N 2.258 122.444 120.300 -0.190 0.000 2.509 40 Y HA 0.744 5.290 4.550 -0.006 0.000 0.341 40 Y C -1.026 174.530 175.900 -0.574 0.000 1.038 40 Y CA -1.835 56.157 58.100 -0.180 0.000 1.089 40 Y CB 1.524 39.923 38.460 -0.102 0.000 1.241 40 Y HN 0.383 nan 8.280 nan 0.000 0.468 41 F N -0.094 119.907 119.950 0.084 0.000 2.588 41 F HA 0.570 5.093 4.527 -0.007 0.000 0.314 41 F C -0.472 175.116 175.800 -0.353 0.000 1.134 41 F CA -0.974 56.859 58.000 -0.278 0.000 0.961 41 F CB 2.319 41.070 39.000 -0.414 0.000 1.239 41 F HN 0.414 nan 8.300 nan 0.000 0.448 42 T N -1.258 113.069 114.554 -0.379 0.000 2.893 42 T HA 0.687 5.033 4.350 -0.006 0.000 0.291 42 T C -1.441 173.050 174.700 -0.348 0.000 1.028 42 T CA -0.726 61.285 62.100 -0.149 0.000 0.995 42 T CB 1.901 70.779 68.868 0.018 0.000 1.051 42 T HN 0.592 nan 8.240 nan 0.000 0.470 43 W N 0.440 121.815 121.300 0.124 0.000 3.032 43 W HA 0.509 5.165 4.660 -0.006 0.000 0.335 43 W C 0.806 177.355 176.519 0.050 0.000 1.154 43 W CA -0.363 57.029 57.345 0.078 0.000 1.204 43 W CB 1.803 31.310 29.460 0.079 0.000 1.416 43 W HN 1.382 nan 8.180 nan 0.000 0.521 44 G N 1.422 110.328 108.800 0.176 0.000 2.539 44 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.256 44 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.256 44 G C -1.787 172.973 174.900 -0.233 0.000 1.233 44 G CA -0.210 44.913 45.100 0.039 0.000 0.936 44 G HN 0.506 nan 8.290 nan 0.000 0.571 45 Y N 0.361 120.763 120.300 0.170 0.000 2.350 45 Y HA 0.618 5.165 4.550 -0.005 0.000 0.338 45 Y C 1.288 177.309 175.900 0.202 0.000 0.961 45 Y CA 0.161 58.351 58.100 0.150 0.000 1.100 45 Y CB 1.867 40.379 38.460 0.088 0.000 1.179 45 Y HN 0.862 nan 8.280 nan 0.000 0.454 46 A N 1.321 124.312 122.820 0.285 0.000 1.970 46 A HA -0.047 4.270 4.320 -0.006 0.000 0.216 46 A C 0.307 178.115 177.584 0.374 0.000 1.170 46 A CA 1.514 53.696 52.037 0.240 0.000 0.645 46 A CB 0.038 19.101 19.000 0.106 0.000 0.816 46 A HN 0.632 nan 8.150 nan 0.000 0.447 47 D N -1.244 119.398 120.400 0.404 0.000 2.476 47 D HA 0.420 5.056 4.640 -0.006 0.000 0.251 47 D C 0.603 177.089 176.300 0.311 0.000 1.291 47 D CA -0.461 53.798 54.000 0.431 0.000 0.939 47 D CB 0.711 41.744 40.800 0.390 0.000 1.221 47 D HN 0.136 nan 8.370 nan 0.000 0.567 48 I N 2.247 122.948 120.570 0.219 0.000 2.202 48 I HA -0.191 3.975 4.170 -0.006 0.000 0.242 48 I C 2.471 178.518 176.117 -0.116 0.000 1.091 48 I CA 1.169 62.407 61.300 -0.103 0.000 1.368 48 I CB -0.101 37.718 38.000 -0.301 0.000 1.058 48 I HN 0.443 nan 8.210 nan 0.000 0.410 49 A N 0.835 123.633 122.820 -0.037 0.000 1.908 49 A HA -0.209 4.107 4.320 -0.006 0.000 0.218 49 A C 2.158 179.728 177.584 -0.024 0.000 1.181 49 A CA 1.691 53.694 52.037 -0.056 0.000 0.627 49 A CB -0.415 18.543 19.000 -0.071 0.000 0.818 49 A HN 0.372 nan 8.150 nan 0.000 0.445 50 K N -0.794 119.628 120.400 0.037 0.000 2.417 50 K HA 0.131 4.447 4.320 -0.006 0.000 0.196 50 K C -0.417 176.242 176.600 0.098 0.000 1.023 50 K CA 0.066 56.394 56.287 0.067 0.000 1.122 50 K CB 0.166 32.728 32.500 0.103 0.000 0.850 50 K HN 0.433 nan 8.250 nan 0.000 0.521 51 K N 1.489 121.939 120.400 0.085 0.000 3.035 51 K HA -0.180 4.136 4.320 -0.006 0.000 0.262 51 K C -0.731 176.099 176.600 0.384 0.000 1.024 51 K CA 0.569 56.961 56.287 0.174 0.000 0.748 51 K CB -1.041 31.523 32.500 0.106 0.000 1.247 51 K HN 0.224 nan 8.250 nan 0.000 0.482 52 Q N 0.615 120.631 119.800 0.361 0.000 2.294 52 Q HA 0.217 4.554 4.340 -0.006 0.000 0.257 52 Q C -2.133 173.997 176.000 0.217 0.000 0.955 52 Q CA -1.823 54.132 55.803 0.253 0.000 0.936 52 Q CB 1.039 29.894 28.738 0.194 0.000 1.188 52 Q HN 0.136 nan 8.270 nan 0.000 0.420 53 P HA 0.084 nan 4.420 nan 0.000 0.274 53 P C -0.139 177.144 177.300 -0.027 0.000 1.231 53 P CA -0.380 62.619 63.100 -0.169 0.000 0.790 53 P CB 0.857 32.463 31.700 -0.157 0.000 0.951 54 V N 2.546 122.459 119.914 -0.001 0.000 2.585 54 V HA 0.172 4.288 4.120 -0.006 0.000 0.296 54 V C 1.315 177.453 176.094 0.074 0.000 1.035 54 V CA 0.808 63.176 62.300 0.114 0.000 1.084 54 V CB -0.010 31.986 31.823 0.289 0.000 0.953 54 V HN 0.869 nan 8.190 nan 0.000 0.483 55 T N 1.480 116.079 114.554 0.075 0.000 2.858 55 T HA 0.360 4.706 4.350 -0.006 0.000 0.285 55 T C 0.464 175.188 174.700 0.040 0.000 1.052 55 T CA -0.734 61.383 62.100 0.029 0.000 1.009 55 T CB 1.690 70.552 68.868 -0.010 0.000 1.241 55 T HN 0.456 nan 8.240 nan 0.000 0.542 56 Q N -0.397 119.376 119.800 -0.045 0.000 2.500 56 Q HA -0.021 4.315 4.340 -0.006 0.000 0.213 56 Q C 1.257 177.186 176.000 -0.119 0.000 0.974 56 Q CA 0.997 56.722 55.803 -0.128 0.000 0.918 56 Q CB -0.089 28.478 28.738 -0.284 0.000 0.980 56 Q HN 0.578 nan 8.270 nan 0.000 0.505 57 Q N -0.789 118.961 119.800 -0.084 0.000 2.282 57 Q HA 0.093 4.429 4.340 -0.006 0.000 0.206 57 Q C -0.213 175.767 176.000 -0.033 0.000 0.878 57 Q CA 0.225 55.962 55.803 -0.110 0.000 0.944 57 Q CB 1.042 29.691 28.738 -0.148 0.000 1.100 57 Q HN 0.038 nan 8.270 nan 0.000 0.509 58 T N 1.283 115.853 114.554 0.027 0.000 2.870 58 T HA 0.274 4.620 4.350 -0.006 0.000 0.300 58 T C -0.057 174.655 174.700 0.019 0.000 0.989 58 T CA -0.127 61.970 62.100 -0.005 0.000 1.139 58 T CB 0.332 69.162 68.868 -0.064 0.000 0.920 58 T HN 0.130 nan 8.240 nan 0.000 0.537 59 L N 3.953 125.159 121.223 -0.029 0.000 2.305 59 L HA 0.507 4.843 4.340 -0.006 0.000 0.281 59 L C -0.391 176.440 176.870 -0.065 0.000 1.085 59 L CA -0.519 54.327 54.840 0.010 0.000 0.813 59 L CB 0.360 42.383 42.059 -0.059 0.000 1.157 59 L HN 0.531 nan 8.230 nan 0.000 0.436 60 F N 0.469 120.464 119.950 0.074 0.000 2.507 60 F HA 0.365 4.888 4.527 -0.007 0.000 0.327 60 F C 0.458 176.057 175.800 -0.335 0.000 1.068 60 F CA -0.828 57.191 58.000 0.031 0.000 0.965 60 F CB 1.400 40.550 39.000 0.251 0.000 1.192 60 F HN 0.403 nan 8.300 nan 0.000 0.476 61 E N 2.498 122.214 120.200 -0.806 0.000 2.290 61 E HA 0.159 4.505 4.350 -0.006 0.000 0.277 61 E C 0.464 177.011 176.600 -0.088 0.000 1.035 61 E CA -0.060 56.046 56.400 -0.490 0.000 0.873 61 E CB 0.876 30.189 29.700 -0.644 0.000 1.029 61 E HN 0.605 nan 8.360 nan 0.000 0.419 62 L N 2.786 124.025 121.223 0.027 0.000 2.341 62 L HA 0.061 4.397 4.340 -0.006 0.000 0.214 62 L C 1.403 178.377 176.870 0.174 0.000 1.115 62 L CA 0.563 55.483 54.840 0.133 0.000 0.820 62 L CB -0.842 41.299 42.059 0.136 0.000 0.944 62 L HN 0.910 nan 8.230 nan 0.000 0.452 63 G N 0.269 109.173 108.800 0.174 0.000 2.550 63 G HA2 -0.369 3.588 3.960 -0.006 0.000 0.277 63 G HA3 -0.369 3.588 3.960 -0.006 0.000 0.277 63 G C 0.755 175.805 174.900 0.251 0.000 1.190 63 G CA 0.251 45.486 45.100 0.225 0.000 0.971 63 G HN 0.152 nan 8.290 nan 0.000 0.559 64 S N -0.248 115.601 115.700 0.248 0.000 2.507 64 S HA 0.049 4.515 4.470 -0.006 0.000 0.235 64 S C 2.418 177.145 174.600 0.211 0.000 0.988 64 S CA 1.288 59.648 58.200 0.267 0.000 0.944 64 S CB -0.129 63.265 63.200 0.322 0.000 0.762 64 S HN 0.765 nan 8.310 nan 0.000 0.526 65 V N 1.575 121.600 119.914 0.185 0.000 2.720 65 V HA -0.164 3.953 4.120 -0.006 0.000 0.256 65 V C 2.193 178.387 176.094 0.166 0.000 1.082 65 V CA 1.506 63.891 62.300 0.141 0.000 1.101 65 V CB -0.839 31.092 31.823 0.179 0.000 0.693 65 V HN 0.458 nan 8.190 nan 0.000 0.479 66 S N -0.246 115.590 115.700 0.226 0.000 2.392 66 S HA -0.301 4.165 4.470 -0.006 0.000 0.232 66 S C 1.924 176.674 174.600 0.249 0.000 1.041 66 S CA 1.640 60.005 58.200 0.276 0.000 1.026 66 S CB -0.327 62.980 63.200 0.179 0.000 0.845 66 S HN 0.646 nan 8.310 nan 0.000 0.465 67 K N 0.641 121.141 120.400 0.167 0.000 2.211 67 K HA -0.131 4.185 4.320 -0.006 0.000 0.204 67 K C 2.522 179.143 176.600 0.034 0.000 1.047 67 K CA 1.637 58.004 56.287 0.133 0.000 0.935 67 K CB -0.551 32.052 32.500 0.172 0.000 0.728 67 K HN 0.667 nan 8.250 nan 0.000 0.452 68 T N -1.025 113.437 114.554 -0.154 0.000 2.821 68 T HA -0.123 4.223 4.350 -0.006 0.000 0.267 68 T C 1.779 176.445 174.700 -0.056 0.000 1.046 68 T CA 0.877 62.704 62.100 -0.455 0.000 1.139 68 T CB -0.378 67.802 68.868 -1.147 0.000 0.871 68 T HN 0.023 nan 8.240 nan 0.000 0.454 69 F N 2.159 122.141 119.950 0.054 0.000 2.113 69 F HA 0.033 4.556 4.527 -0.006 0.000 0.297 69 F C 3.060 178.908 175.800 0.080 0.000 1.103 69 F CA 1.443 59.432 58.000 -0.018 0.000 1.248 69 F CB -1.274 37.601 39.000 -0.208 0.000 0.999 69 F HN 0.137 nan 8.300 nan 0.000 0.475 70 T N -0.380 114.369 114.554 0.325 0.000 2.684 70 T HA -0.178 4.168 4.350 -0.006 0.000 0.267 70 T C 2.376 177.265 174.700 0.315 0.000 1.036 70 T CA 1.569 63.879 62.100 0.350 0.000 1.148 70 T CB -1.142 67.929 68.868 0.339 0.000 0.863 70 T HN 0.447 nan 8.240 nan 0.000 0.436 71 G N 0.907 109.862 108.800 0.259 0.000 2.446 71 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.217 71 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.217 71 G C 1.712 176.775 174.900 0.272 0.000 1.168 71 G CA 1.020 46.270 45.100 0.250 0.000 0.771 71 G HN 0.447 nan 8.290 nan 0.000 0.551 72 V N 0.512 120.596 119.914 0.284 0.000 2.358 72 V HA -0.093 4.023 4.120 -0.006 0.000 0.246 72 V C 2.678 178.897 176.094 0.208 0.000 1.047 72 V CA 1.535 64.011 62.300 0.294 0.000 1.035 72 V CB -0.330 31.764 31.823 0.451 0.000 0.658 72 V HN 0.346 nan 8.190 nan 0.000 0.452 73 L N 1.156 122.474 121.223 0.159 0.000 2.083 73 L HA -0.039 4.298 4.340 -0.006 0.000 0.209 73 L C 2.304 179.193 176.870 0.032 0.000 1.083 73 L CA 2.377 57.234 54.840 0.029 0.000 0.752 73 L CB -1.104 40.885 42.059 -0.116 0.000 0.899 73 L HN 0.276 nan 8.230 nan 0.000 0.433 74 G N -1.227 107.648 108.800 0.125 0.000 2.404 74 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.215 74 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.215 74 G C 1.539 176.552 174.900 0.189 0.000 1.174 74 G CA 0.508 45.706 45.100 0.163 0.000 0.780 74 G HN 0.569 nan 8.290 nan 0.000 0.537 75 G N 0.655 109.578 108.800 0.205 0.000 2.442 75 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.219 75 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.219 75 G C 1.446 176.409 174.900 0.104 0.000 1.141 75 G CA 1.447 46.643 45.100 0.159 0.000 0.763 75 G HN 0.518 nan 8.290 nan 0.000 0.554 76 D N 0.414 120.864 120.400 0.083 0.000 2.117 76 D HA 0.056 4.692 4.640 -0.006 0.000 0.197 76 D C 2.652 178.962 176.300 0.017 0.000 0.987 76 D CA 1.401 55.427 54.000 0.043 0.000 0.829 76 D CB -0.258 40.558 40.800 0.026 0.000 0.961 76 D HN 0.247 nan 8.370 nan 0.000 0.460 77 A N -0.036 122.784 122.820 0.000 0.000 1.969 77 A HA -0.052 4.264 4.320 -0.006 0.000 0.218 77 A C 2.285 179.871 177.584 0.003 0.000 1.169 77 A CA 0.861 52.883 52.037 -0.025 0.000 0.635 77 A CB -0.683 18.269 19.000 -0.080 0.000 0.810 77 A HN 0.376 nan 8.150 nan 0.000 0.445 78 I N -0.114 120.478 120.570 0.036 0.000 2.142 78 I HA -0.285 3.881 4.170 -0.006 0.000 0.240 78 I C 2.968 179.112 176.117 0.045 0.000 1.078 78 I CA 1.172 62.505 61.300 0.054 0.000 1.343 78 I CB -0.440 37.611 38.000 0.085 0.000 1.046 78 I HN 0.331 nan 8.210 nan 0.000 0.405 79 A N 0.746 123.593 122.820 0.044 0.000 1.978 79 A HA -0.208 4.108 4.320 -0.006 0.000 0.220 79 A C 2.333 179.930 177.584 0.021 0.000 1.170 79 A CA 1.547 53.604 52.037 0.033 0.000 0.636 79 A CB -0.630 18.390 19.000 0.033 0.000 0.810 79 A HN 0.360 nan 8.150 nan 0.000 0.448 80 R N -1.610 118.899 120.500 0.015 0.000 2.280 80 R HA 0.120 4.457 4.340 -0.006 0.000 0.207 80 R C 1.377 177.685 176.300 0.013 0.000 1.043 80 R CA 0.572 56.676 56.100 0.007 0.000 1.006 80 R CB -0.210 30.086 30.300 -0.006 0.000 0.885 80 R HN 0.728 nan 8.270 nan 0.000 0.467 81 G N 0.831 109.644 108.800 0.022 0.000 2.148 81 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.254 81 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.254 81 G C 0.506 175.429 174.900 0.039 0.000 0.981 81 G CA 0.552 45.671 45.100 0.031 0.000 0.670 81 G HN 0.437 nan 8.290 nan 0.000 0.528 82 E N -0.618 119.599 120.200 0.029 0.000 2.170 82 E HA 0.275 4.622 4.350 -0.006 0.000 0.191 82 E C 1.447 178.092 176.600 0.074 0.000 0.981 82 E CA 1.129 57.550 56.400 0.035 0.000 0.830 82 E CB 0.150 29.846 29.700 -0.007 0.000 0.775 82 E HN 0.908 nan 8.360 nan 0.000 0.470 83 I N -2.765 117.833 120.570 0.047 0.000 3.074 83 I HA 0.483 4.649 4.170 -0.006 0.000 0.310 83 I C -1.342 174.836 176.117 0.102 0.000 1.153 83 I CA -1.253 60.089 61.300 0.069 0.000 0.993 83 I CB 2.287 40.190 38.000 -0.161 0.000 1.237 83 I HN -0.367 nan 8.210 nan 0.000 0.443 84 K N 3.128 123.621 120.400 0.156 0.000 2.378 84 K HA 0.502 4.818 4.320 -0.006 0.000 0.252 84 K C 0.070 176.746 176.600 0.126 0.000 0.931 84 K CA -0.775 55.585 56.287 0.122 0.000 0.794 84 K CB 2.851 35.420 32.500 0.114 0.000 1.181 84 K HN 0.620 nan 8.250 nan 0.000 0.425 85 L N 1.066 122.339 121.223 0.083 0.000 2.265 85 L HA -0.186 4.151 4.340 -0.006 0.000 0.215 85 L C 1.972 178.858 176.870 0.028 0.000 1.117 85 L CA 1.350 56.212 54.840 0.038 0.000 0.782 85 L CB -0.333 41.688 42.059 -0.062 0.000 0.914 85 L HN 0.717 nan 8.230 nan 0.000 0.441 86 S N -2.584 113.145 115.700 0.049 0.000 2.607 86 S HA -0.005 4.462 4.470 -0.006 0.000 0.224 86 S C 0.533 175.186 174.600 0.089 0.000 0.969 86 S CA -0.218 58.010 58.200 0.047 0.000 0.927 86 S CB -0.404 62.824 63.200 0.046 0.000 0.772 86 S HN 0.222 nan 8.310 nan 0.000 0.533 87 D N 3.755 124.240 120.400 0.142 0.000 2.345 87 D HA 0.351 4.988 4.640 -0.006 0.000 0.247 87 D C -2.655 173.770 176.300 0.208 0.000 1.108 87 D CA -1.799 52.313 54.000 0.187 0.000 0.894 87 D CB 0.854 41.851 40.800 0.328 0.000 1.203 87 D HN 0.132 nan 8.370 nan 0.000 0.430 88 P HA 0.009 nan 4.420 nan 0.000 0.265 88 P C 0.833 178.279 177.300 0.242 0.000 1.193 88 P CA 0.023 63.237 63.100 0.190 0.000 0.765 88 P CB 0.518 32.293 31.700 0.125 0.000 0.823 89 T N 1.239 115.967 114.554 0.291 0.000 2.680 89 T HA -0.224 4.122 4.350 -0.006 0.000 0.268 89 T C 1.681 176.504 174.700 0.204 0.000 1.033 89 T CA 2.567 64.833 62.100 0.277 0.000 1.152 89 T CB -1.118 67.917 68.868 0.278 0.000 0.859 89 T HN 0.637 nan 8.240 nan 0.000 0.452 90 T N 0.199 114.827 114.554 0.123 0.000 3.007 90 T HA 0.004 4.350 4.350 -0.006 0.000 0.270 90 T C 1.739 176.442 174.700 0.005 0.000 1.107 90 T CA 1.077 63.202 62.100 0.042 0.000 1.118 90 T CB -0.264 68.612 68.868 0.013 0.000 0.889 90 T HN 0.383 nan 8.240 nan 0.000 0.506 91 K N 0.348 120.703 120.400 -0.074 0.000 2.160 91 K HA -0.151 4.165 4.320 -0.006 0.000 0.206 91 K C 0.931 177.267 176.600 -0.441 0.000 1.047 91 K CA 1.488 57.573 56.287 -0.337 0.000 0.930 91 K CB -0.193 31.951 32.500 -0.594 0.000 0.720 91 K HN 0.615 nan 8.250 nan 0.000 0.450 92 Y N -2.884 117.450 120.300 0.058 0.000 2.467 92 Y HA 0.122 4.669 4.550 -0.006 0.000 0.250 92 Y C 0.104 176.057 175.900 0.088 0.000 1.155 92 Y CA -0.744 57.376 58.100 0.033 0.000 1.249 92 Y CB 0.643 39.091 38.460 -0.019 0.000 1.146 92 Y HN 0.115 nan 8.280 nan 0.000 0.524 93 W N 3.652 124.946 121.300 -0.011 0.000 1.949 93 W HA 0.400 5.055 4.660 -0.007 0.000 0.299 93 W C -2.409 174.057 176.519 -0.089 0.000 0.959 93 W CA -3.485 53.816 57.345 -0.073 0.000 1.665 93 W CB 0.901 30.270 29.460 -0.151 0.000 1.829 93 W HN -0.153 nan 8.180 nan 0.000 0.375 94 P HA -0.190 nan 4.420 nan 0.000 0.221 94 P C 0.761 178.028 177.300 -0.055 0.000 1.145 94 P CA 1.699 64.812 63.100 0.023 0.000 0.795 94 P CB 0.500 32.220 31.700 0.034 0.000 0.775 95 E N -0.654 119.508 120.200 -0.064 0.000 2.358 95 E HA -0.026 4.320 4.350 -0.006 0.000 0.195 95 E C 0.712 177.059 176.600 -0.421 0.000 1.010 95 E CA 0.108 56.407 56.400 -0.169 0.000 0.856 95 E CB -0.611 29.076 29.700 -0.023 0.000 0.795 95 E HN 0.117 nan 8.360 nan 0.000 0.504 96 L N 1.852 122.634 121.223 -0.734 0.000 2.448 96 L HA 0.087 4.423 4.340 -0.006 0.000 0.278 96 L C 0.793 177.440 176.870 -0.372 0.000 1.201 96 L CA 0.492 54.857 54.840 -0.792 0.000 1.036 96 L CB -0.079 41.244 42.059 -1.226 0.000 1.325 96 L HN 0.034 nan 8.230 nan 0.000 0.441 97 T N 0.355 114.777 114.554 -0.221 0.000 3.069 97 T HA 0.397 4.743 4.350 -0.006 0.000 0.252 97 T C 0.820 175.519 174.700 -0.002 0.000 1.053 97 T CA 0.166 62.214 62.100 -0.087 0.000 0.964 97 T CB 0.007 68.835 68.868 -0.067 0.000 1.005 97 T HN 0.563 nan 8.240 nan 0.000 0.532 98 A N 1.585 124.430 122.820 0.042 0.000 2.511 98 A HA 0.434 4.750 4.320 -0.006 0.000 0.242 98 A C 1.313 179.022 177.584 0.208 0.000 1.069 98 A CA -0.398 51.732 52.037 0.155 0.000 0.763 98 A CB 0.343 19.511 19.000 0.279 0.000 1.001 98 A HN 0.199 nan 8.150 nan 0.000 0.498 99 K N 0.692 121.160 120.400 0.112 0.000 2.296 99 K HA -0.091 4.226 4.320 -0.006 0.000 0.200 99 K C 2.248 178.886 176.600 0.064 0.000 1.048 99 K CA 1.510 57.845 56.287 0.080 0.000 0.966 99 K CB 0.008 32.526 32.500 0.031 0.000 0.754 99 K HN 0.856 nan 8.250 nan 0.000 0.466 100 Q N -0.975 118.833 119.800 0.014 0.000 2.364 100 Q HA -0.157 4.179 4.340 -0.006 0.000 0.207 100 Q C 1.131 177.055 176.000 -0.126 0.000 0.970 100 Q CA 1.109 56.840 55.803 -0.119 0.000 0.888 100 Q CB -0.542 28.022 28.738 -0.290 0.000 0.951 100 Q HN 0.393 nan 8.270 nan 0.000 0.469 101 W N 1.872 123.224 121.300 0.088 0.000 2.678 101 W HA 0.063 4.718 4.660 -0.007 0.000 0.256 101 W C 0.094 176.677 176.519 0.108 0.000 1.280 101 W CA -0.171 57.250 57.345 0.126 0.000 1.345 101 W CB -0.085 29.429 29.460 0.091 0.000 1.118 101 W HN 0.089 nan 8.180 nan 0.000 0.629 102 N N 0.376 119.216 118.700 0.234 0.000 2.434 102 N HA 0.296 5.032 4.740 -0.006 0.000 0.268 102 N C 0.957 176.557 175.510 0.150 0.000 1.256 102 N CA 1.807 54.958 53.050 0.169 0.000 0.914 102 N CB 0.450 39.001 38.487 0.107 0.000 1.088 102 N HN 0.174 nan 8.380 nan 0.000 0.478 103 G N 1.812 110.722 108.800 0.184 0.000 2.194 103 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.236 103 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.236 103 G C 0.069 175.144 174.900 0.292 0.000 0.987 103 G CA -0.459 44.760 45.100 0.198 0.000 0.635 103 G HN 0.516 nan 8.290 nan 0.000 0.520 104 I N 3.267 124.031 120.570 0.323 0.000 2.291 104 I HA 0.377 4.544 4.170 -0.006 0.000 0.292 104 I C 1.200 177.610 176.117 0.489 0.000 1.064 104 I CA 0.075 61.650 61.300 0.458 0.000 1.269 104 I CB 0.899 39.121 38.000 0.370 0.000 1.418 104 I HN 0.289 nan 8.210 nan 0.000 0.485 105 T N 2.762 117.610 114.554 0.490 0.000 2.862 105 T HA 0.420 4.766 4.350 -0.006 0.000 0.276 105 T C 1.279 176.101 174.700 0.203 0.000 0.974 105 T CA -0.829 61.408 62.100 0.229 0.000 0.966 105 T CB 1.448 70.324 68.868 0.014 0.000 1.072 105 T HN 0.428 nan 8.240 nan 0.000 0.538 106 L N 0.251 121.584 121.223 0.183 0.000 2.127 106 L HA -0.057 4.280 4.340 -0.006 0.000 0.211 106 L C 2.565 179.437 176.870 0.004 0.000 1.089 106 L CA 0.972 55.931 54.840 0.199 0.000 0.757 106 L CB -0.801 41.411 42.059 0.256 0.000 0.899 106 L HN 0.618 nan 8.230 nan 0.000 0.434 107 L N -0.309 120.851 121.223 -0.106 0.000 1.989 107 L HA -0.281 4.055 4.340 -0.006 0.000 0.211 107 L C 2.414 179.233 176.870 -0.085 0.000 1.071 107 L CA 1.988 56.697 54.840 -0.218 0.000 0.749 107 L CB -0.600 41.328 42.059 -0.217 0.000 0.890 107 L HN 0.232 nan 8.230 nan 0.000 0.431 108 H N -1.136 117.994 119.070 0.100 0.000 2.319 108 H HA -0.182 4.370 4.556 -0.006 0.000 0.299 108 H C 2.243 177.576 175.328 0.009 0.000 1.092 108 H CA 1.739 57.843 56.048 0.094 0.000 1.302 108 H CB -0.184 29.662 29.762 0.140 0.000 1.373 108 H HN 0.320 nan 8.280 nan 0.000 0.497 109 L N 0.124 121.443 121.223 0.161 0.000 2.017 109 L HA -0.195 4.141 4.340 -0.006 0.000 0.208 109 L C 2.880 179.683 176.870 -0.112 0.000 1.073 109 L CA 0.903 55.804 54.840 0.102 0.000 0.745 109 L CB -0.575 41.613 42.059 0.215 0.000 0.894 109 L HN 0.352 nan 8.230 nan 0.000 0.432 110 A N -0.243 122.340 122.820 -0.395 0.000 2.019 110 A HA -0.170 4.146 4.320 -0.006 0.000 0.219 110 A C 2.070 179.236 177.584 -0.697 0.000 1.164 110 A CA 2.150 53.705 52.037 -0.804 0.000 0.644 110 A CB -0.656 17.484 19.000 -1.433 0.000 0.805 110 A HN 0.546 nan 8.150 nan 0.000 0.449 111 T N -6.837 107.404 114.554 -0.522 0.000 3.145 111 T HA 0.345 4.691 4.350 -0.006 0.000 0.281 111 T C 0.169 174.619 174.700 -0.418 0.000 1.003 111 T CA 0.234 62.044 62.100 -0.484 0.000 0.901 111 T CB -0.416 68.470 68.868 0.031 0.000 1.112 111 T HN 0.721 nan 8.240 nan 0.000 0.535 112 Y N 0.884 121.163 120.300 -0.035 0.000 4.272 112 Y HA -0.245 4.302 4.550 -0.006 0.000 0.232 112 Y C 1.089 176.944 175.900 -0.075 0.000 1.149 112 Y CA 0.461 58.536 58.100 -0.042 0.000 1.961 112 Y CB -3.156 35.285 38.460 -0.032 0.000 1.611 112 Y HN 0.596 nan 8.280 nan 0.000 0.682 113 T N -4.369 110.171 114.554 -0.024 0.000 3.228 113 T HA 0.704 5.050 4.350 -0.006 0.000 0.278 113 T C 1.426 176.074 174.700 -0.087 0.000 1.014 113 T CA 0.163 62.167 62.100 -0.161 0.000 0.904 113 T CB 0.618 69.159 68.868 -0.545 0.000 1.110 113 T HN 0.496 nan 8.240 nan 0.000 0.541 114 A N 1.437 124.276 122.820 0.033 0.000 2.014 114 A HA 0.561 4.877 4.320 -0.006 0.000 0.218 114 A C 1.906 179.560 177.584 0.118 0.000 1.163 114 A CA 0.748 52.804 52.037 0.032 0.000 0.652 114 A CB -0.783 18.232 19.000 0.025 0.000 0.808 114 A HN 1.501 nan 8.150 nan 0.000 0.449 115 G N -3.252 105.695 108.800 0.245 0.000 2.245 115 G HA2 0.417 4.374 3.960 -0.006 0.000 0.116 115 G HA3 0.417 4.374 3.960 -0.006 0.000 0.116 115 G C 0.983 176.233 174.900 0.584 0.000 1.054 115 G CA 0.383 45.726 45.100 0.405 0.000 0.728 115 G HN 1.966 nan 8.290 nan 0.000 0.483 116 G N -0.896 108.277 108.800 0.622 0.000 2.135 116 G HA2 -0.097 3.859 3.960 -0.006 0.000 0.183 116 G HA3 -0.097 3.859 3.960 -0.006 0.000 0.183 116 G C 0.509 175.718 174.900 0.515 0.000 1.004 116 G CA -0.028 45.414 45.100 0.571 0.000 0.677 116 G HN 1.274 nan 8.290 nan 0.000 0.512 117 L N 1.979 123.336 121.223 0.224 0.000 2.543 117 L HA 0.202 4.539 4.340 -0.006 0.000 0.285 117 L C -0.747 176.187 176.870 0.108 0.000 1.236 117 L CA -0.899 53.830 54.840 -0.184 0.000 0.871 117 L CB 0.299 42.163 42.059 -0.326 0.000 1.121 117 L HN 0.120 nan 8.230 nan 0.000 0.501 118 P HA 0.001 nan 4.420 nan 0.000 0.276 118 P C 0.458 177.832 177.300 0.123 0.000 1.252 118 P CA -0.603 62.607 63.100 0.182 0.000 0.802 118 P CB 1.008 32.840 31.700 0.220 0.000 1.035 119 L N -0.012 121.274 121.223 0.104 0.000 2.012 119 L HA -0.114 4.222 4.340 -0.006 0.000 0.210 119 L C 0.868 177.772 176.870 0.058 0.000 1.073 119 L CA 2.060 56.946 54.840 0.076 0.000 0.748 119 L CB -0.722 41.392 42.059 0.092 0.000 0.891 119 L HN 0.317 nan 8.230 nan 0.000 0.431 120 Q N -0.227 119.599 119.800 0.042 0.000 2.309 120 Q HA 0.365 4.701 4.340 -0.006 0.000 0.264 120 Q C -0.715 175.242 176.000 -0.071 0.000 1.008 120 Q CA -0.857 54.951 55.803 0.008 0.000 0.853 120 Q CB 1.917 30.646 28.738 -0.016 0.000 1.314 120 Q HN -0.056 nan 8.270 nan 0.000 0.448 121 V N 3.873 123.719 119.914 -0.113 0.000 2.599 121 V HA 0.050 4.166 4.120 -0.006 0.000 0.300 121 V C -1.928 173.970 176.094 -0.327 0.000 1.034 121 V CA -0.873 61.193 62.300 -0.390 0.000 1.115 121 V CB -0.067 31.607 31.823 -0.248 0.000 0.934 121 V HN 0.598 nan 8.190 nan 0.000 0.485 122 P HA 0.028 nan 4.420 nan 0.000 0.266 122 P C 0.552 177.758 177.300 -0.157 0.000 1.195 122 P CA 0.069 63.025 63.100 -0.241 0.000 0.768 122 P CB 0.497 32.050 31.700 -0.245 0.000 0.838 123 D N 1.683 122.036 120.400 -0.079 0.000 2.221 123 D HA -0.184 4.452 4.640 -0.006 0.000 0.204 123 D C 1.098 177.379 176.300 -0.033 0.000 0.982 123 D CA 1.356 55.333 54.000 -0.039 0.000 0.857 123 D CB 0.083 40.873 40.800 -0.015 0.000 0.934 123 D HN 0.389 nan 8.370 nan 0.000 0.475 124 E N -0.712 119.464 120.200 -0.040 0.000 2.347 124 E HA 0.008 4.354 4.350 -0.006 0.000 0.196 124 E C 0.269 176.856 176.600 -0.021 0.000 1.008 124 E CA 0.164 56.552 56.400 -0.020 0.000 0.852 124 E CB 0.225 29.919 29.700 -0.010 0.000 0.783 124 E HN 0.101 nan 8.360 nan 0.000 0.505 125 V N 2.217 122.096 119.914 -0.058 0.000 2.364 125 V HA 0.026 4.142 4.120 -0.006 0.000 0.252 125 V C 0.764 176.849 176.094 -0.016 0.000 1.075 125 V CA 0.376 62.649 62.300 -0.045 0.000 1.033 125 V CB 0.469 32.210 31.823 -0.136 0.000 1.116 125 V HN 0.143 nan 8.190 nan 0.000 0.488 126 K N 2.344 122.750 120.400 0.010 0.000 2.216 126 K HA 0.143 4.459 4.320 -0.006 0.000 0.207 126 K C 1.196 177.812 176.600 0.026 0.000 1.041 126 K CA 0.573 56.869 56.287 0.015 0.000 0.966 126 K CB 0.087 32.596 32.500 0.017 0.000 0.955 126 K HN 0.670 nan 8.250 nan 0.000 0.468 127 S N -0.150 115.573 115.700 0.038 0.000 2.669 127 S HA 0.163 4.629 4.470 -0.006 0.000 0.270 127 S C 1.123 175.764 174.600 0.069 0.000 1.225 127 S CA -0.575 57.652 58.200 0.045 0.000 0.991 127 S CB 1.625 64.851 63.200 0.044 0.000 0.987 127 S HN 0.060 nan 8.310 nan 0.000 0.552 128 S N 1.136 116.875 115.700 0.065 0.000 2.372 128 S HA -0.134 4.332 4.470 -0.006 0.000 0.227 128 S C 2.170 176.857 174.600 0.145 0.000 1.044 128 S CA 1.908 60.164 58.200 0.092 0.000 1.050 128 S CB -0.857 62.383 63.200 0.067 0.000 0.901 128 S HN 0.750 nan 8.310 nan 0.000 0.447 129 S N 1.296 117.064 115.700 0.114 0.000 2.356 129 S HA -0.120 4.347 4.470 -0.006 0.000 0.223 129 S C 1.575 176.257 174.600 0.136 0.000 1.032 129 S CA 1.281 59.551 58.200 0.117 0.000 1.005 129 S CB -0.529 62.719 63.200 0.081 0.000 0.867 129 S HN 0.487 nan 8.310 nan 0.000 0.449 130 D N 1.213 121.686 120.400 0.121 0.000 2.117 130 D HA -0.060 4.577 4.640 -0.006 0.000 0.197 130 D C 1.904 178.324 176.300 0.199 0.000 0.987 130 D CA 0.582 54.658 54.000 0.128 0.000 0.829 130 D CB -0.484 40.367 40.800 0.084 0.000 0.961 130 D HN 0.178 nan 8.370 nan 0.000 0.460 131 L N 0.507 121.870 121.223 0.232 0.000 2.017 131 L HA -0.129 4.208 4.340 -0.006 0.000 0.208 131 L C 2.193 179.393 176.870 0.550 0.000 1.073 131 L CA 1.209 56.273 54.840 0.375 0.000 0.745 131 L CB -0.634 41.623 42.059 0.331 0.000 0.894 131 L HN 0.021 nan 8.230 nan 0.000 0.432 132 L N -0.297 121.204 121.223 0.465 0.000 2.017 132 L HA -0.215 4.121 4.340 -0.006 0.000 0.208 132 L C 2.731 179.707 176.870 0.178 0.000 1.073 132 L CA 2.069 57.116 54.840 0.345 0.000 0.745 132 L CB -0.687 41.522 42.059 0.250 0.000 0.894 132 L HN 0.337 nan 8.230 nan 0.000 0.432 133 R N -1.489 119.119 120.500 0.181 0.000 2.096 133 R HA -0.232 4.104 4.340 -0.006 0.000 0.235 133 R C 2.304 178.710 176.300 0.176 0.000 1.127 133 R CA 1.748 57.932 56.100 0.139 0.000 0.968 133 R CB -0.607 29.767 30.300 0.123 0.000 0.861 133 R HN 0.446 nan 8.270 nan 0.000 0.440 134 F N 0.378 120.373 119.950 0.075 0.000 2.069 134 F HA -0.227 4.298 4.527 -0.004 0.000 0.298 134 F C 1.347 177.177 175.800 0.050 0.000 1.113 134 F CA 1.576 59.576 58.000 0.001 0.000 1.214 134 F CB -0.665 38.249 39.000 -0.142 0.000 0.978 134 F HN 0.002 nan 8.300 nan 0.000 0.474 135 Y N 0.463 120.714 120.300 -0.082 0.000 2.263 135 Y HA -0.159 4.387 4.550 -0.006 0.000 0.292 135 Y C 2.703 178.714 175.900 0.185 0.000 1.130 135 Y CA 1.521 59.586 58.100 -0.059 0.000 1.179 135 Y CB -0.977 37.464 38.460 -0.032 0.000 0.998 135 Y HN 0.122 nan 8.280 nan 0.000 0.532 136 Q N 0.348 120.233 119.800 0.142 0.000 2.112 136 Q HA -0.219 4.117 4.340 -0.006 0.000 0.206 136 Q C 1.258 177.357 176.000 0.165 0.000 0.987 136 Q CA 1.770 57.643 55.803 0.116 0.000 0.858 136 Q CB -0.507 28.235 28.738 0.006 0.000 0.905 136 Q HN 0.684 nan 8.270 nan 0.000 0.420 137 N N -1.179 117.591 118.700 0.116 0.000 2.299 137 N HA -0.034 4.702 4.740 -0.006 0.000 0.187 137 N C -0.096 175.446 175.510 0.053 0.000 1.099 137 N CA -0.467 52.626 53.050 0.071 0.000 0.867 137 N CB 0.182 38.707 38.487 0.063 0.000 0.974 137 N HN 0.157 nan 8.380 nan 0.000 0.477 138 W N 3.356 124.580 121.300 -0.127 0.000 2.264 138 W HA 0.015 4.671 4.660 -0.007 0.000 0.331 138 W C -0.516 175.901 176.519 -0.171 0.000 1.364 138 W CA 0.126 57.349 57.345 -0.204 0.000 1.253 138 W CB 0.516 29.777 29.460 -0.331 0.000 1.215 138 W HN -0.048 nan 8.180 nan 0.000 0.561 139 Q N 8.590 127.808 119.800 -0.969 0.000 2.333 139 Q HA 0.325 4.661 4.340 -0.006 0.000 0.268 139 Q C -2.076 173.017 176.000 -1.511 0.000 1.007 139 Q CA -2.027 53.160 55.803 -1.026 0.000 0.810 139 Q CB 1.419 29.835 28.738 -0.537 0.000 1.264 139 Q HN 0.397 nan 8.270 nan 0.000 0.452 140 P HA 0.126 nan 4.420 nan 0.000 0.275 140 P C -0.205 176.682 177.300 -0.688 0.000 1.228 140 P CA -0.018 62.376 63.100 -1.177 0.000 0.786 140 P CB 1.055 32.268 31.700 -0.810 0.000 0.927 141 A N 2.518 124.944 122.820 -0.657 0.000 2.021 141 A HA 0.111 4.427 4.320 -0.006 0.000 0.216 141 A C 0.478 177.431 177.584 -1.050 0.000 1.163 141 A CA 0.650 52.064 52.037 -1.039 0.000 0.676 141 A CB -0.214 17.704 19.000 -1.803 0.000 0.818 141 A HN 0.599 nan 8.150 nan 0.000 0.453 142 W N -2.757 118.487 121.300 -0.094 0.000 3.047 142 W HA 0.652 5.308 4.660 -0.007 0.000 0.341 142 W C 0.059 176.519 176.519 -0.100 0.000 1.225 142 W CA -1.211 56.085 57.345 -0.081 0.000 1.150 142 W CB 0.903 30.330 29.460 -0.054 0.000 1.470 142 W HN 0.143 nan 8.180 nan 0.000 0.578 143 A N 2.238 125.154 122.820 0.160 0.000 2.406 143 A HA 0.511 4.827 4.320 -0.006 0.000 0.243 143 A C -2.238 175.348 177.584 0.004 0.000 1.082 143 A CA -0.748 51.316 52.037 0.045 0.000 0.786 143 A CB -0.814 18.211 19.000 0.042 0.000 1.029 143 A HN 0.133 nan 8.150 nan 0.000 0.495 144 P HA 0.327 nan 4.420 nan 0.000 0.271 144 P C 0.718 177.840 177.300 -0.297 0.000 1.218 144 P CA 1.448 64.350 63.100 -0.330 0.000 0.780 144 P CB 0.634 32.036 31.700 -0.496 0.000 0.901 145 G N 1.585 110.162 108.800 -0.372 0.000 2.176 145 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.252 145 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.252 145 G C 0.638 175.452 174.900 -0.142 0.000 1.024 145 G CA 0.743 45.764 45.100 -0.133 0.000 0.755 145 G HN 0.693 nan 8.290 nan 0.000 0.507 146 T N -5.022 109.417 114.554 -0.192 0.000 3.058 146 T HA 0.418 4.765 4.350 -0.006 0.000 0.247 146 T C 0.570 175.109 174.700 -0.268 0.000 0.987 146 T CA 0.786 62.798 62.100 -0.147 0.000 1.062 146 T CB 0.604 69.433 68.868 -0.066 0.000 1.048 146 T HN 0.263 nan 8.240 nan 0.000 0.468 147 Q N 1.035 120.629 119.800 -0.343 0.000 2.356 147 Q HA 0.486 4.822 4.340 -0.006 0.000 0.270 147 Q C -1.281 174.518 176.000 -0.336 0.000 1.058 147 Q CA -0.494 55.032 55.803 -0.461 0.000 0.802 147 Q CB 3.051 31.220 28.738 -0.948 0.000 1.303 147 Q HN 0.384 nan 8.270 nan 0.000 0.444 148 R N 2.356 122.694 120.500 -0.270 0.000 2.265 148 R HA 0.534 4.871 4.340 -0.006 0.000 0.319 148 R C -1.207 175.062 176.300 -0.052 0.000 1.006 148 R CA -0.579 55.449 56.100 -0.119 0.000 0.880 148 R CB 0.488 30.753 30.300 -0.058 0.000 1.077 148 R HN 0.469 nan 8.270 nan 0.000 0.454 149 L N 5.868 127.123 121.223 0.054 0.000 2.457 149 L HA 0.260 4.596 4.340 -0.006 0.000 0.266 149 L C -1.467 175.439 176.870 0.059 0.000 0.979 149 L CA -0.700 54.192 54.840 0.087 0.000 0.857 149 L CB 1.109 43.283 42.059 0.192 0.000 1.213 149 L HN 0.603 nan 8.230 nan 0.000 0.418 150 Y N 4.763 124.946 120.300 -0.195 0.000 2.805 150 Y HA 0.390 4.936 4.550 -0.007 0.000 0.331 150 Y C 0.051 175.782 175.900 -0.282 0.000 1.241 150 Y CA 0.962 58.744 58.100 -0.530 0.000 1.546 150 Y CB 0.478 38.678 38.460 -0.434 0.000 1.248 150 Y HN 0.811 nan 8.280 nan 0.000 0.559 151 A N 5.799 128.167 122.820 -0.754 0.000 2.456 151 A HA 0.292 4.608 4.320 -0.006 0.000 0.288 151 A C -0.013 177.464 177.584 -0.180 0.000 1.042 151 A CA -0.905 50.989 52.037 -0.238 0.000 0.738 151 A CB 0.757 19.769 19.000 0.019 0.000 1.266 151 A HN 0.809 nan 8.150 nan 0.000 0.407 152 N N 1.235 119.889 118.700 -0.077 0.000 2.223 152 N HA -0.156 4.580 4.740 -0.006 0.000 0.185 152 N C 2.006 177.584 175.510 0.113 0.000 1.016 152 N CA 1.921 55.004 53.050 0.054 0.000 0.863 152 N CB -0.077 38.514 38.487 0.173 0.000 0.983 152 N HN 0.829 nan 8.380 nan 0.000 0.429 153 S N -0.936 114.850 115.700 0.143 0.000 2.453 153 S HA 0.033 4.499 4.470 -0.006 0.000 0.231 153 S C 2.085 176.872 174.600 0.312 0.000 1.005 153 S CA 0.871 59.233 58.200 0.271 0.000 0.949 153 S CB -0.073 63.312 63.200 0.308 0.000 0.774 153 S HN 0.171 nan 8.310 nan 0.000 0.510 154 S N 1.409 117.233 115.700 0.207 0.000 2.317 154 S HA 0.202 4.669 4.470 -0.006 0.000 0.212 154 S C 1.684 176.379 174.600 0.159 0.000 1.030 154 S CA 0.693 59.006 58.200 0.189 0.000 0.970 154 S CB -0.613 62.711 63.200 0.207 0.000 0.928 154 S HN 0.559 nan 8.310 nan 0.000 0.451 155 I N 1.242 121.901 120.570 0.149 0.000 2.361 155 I HA -0.069 4.097 4.170 -0.006 0.000 0.251 155 I C 2.162 178.349 176.117 0.118 0.000 1.133 155 I CA 1.288 62.665 61.300 0.130 0.000 1.413 155 I CB -0.631 37.432 38.000 0.105 0.000 1.073 155 I HN 0.478 nan 8.210 nan 0.000 0.424 156 G N 0.869 109.703 108.800 0.056 0.000 2.440 156 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.218 156 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.218 156 G C 1.540 176.372 174.900 -0.114 0.000 1.154 156 G CA 0.990 46.051 45.100 -0.065 0.000 0.767 156 G HN 0.386 nan 8.290 nan 0.000 0.552 157 L N -0.351 120.855 121.223 -0.027 0.000 2.072 157 L HA 0.180 4.516 4.340 -0.006 0.000 0.205 157 L C 2.429 179.220 176.870 -0.132 0.000 1.079 157 L CA 1.391 56.139 54.840 -0.154 0.000 0.752 157 L CB -0.816 41.093 42.059 -0.250 0.000 0.906 157 L HN 0.225 nan 8.230 nan 0.000 0.436 158 F N 0.642 120.517 119.950 -0.125 0.000 2.063 158 F HA -0.230 4.292 4.527 -0.007 0.000 0.298 158 F C 2.191 177.911 175.800 -0.133 0.000 1.105 158 F CA 2.144 60.075 58.000 -0.115 0.000 1.215 158 F CB -1.141 37.807 39.000 -0.087 0.000 0.972 158 F HN 0.134 nan 8.300 nan 0.000 0.483 159 G N -0.667 107.913 108.800 -0.366 0.000 2.422 159 G HA2 -0.190 3.767 3.960 -0.006 0.000 0.218 159 G HA3 -0.190 3.767 3.960 -0.006 0.000 0.218 159 G C 1.784 176.473 174.900 -0.351 0.000 1.146 159 G CA 0.943 45.809 45.100 -0.390 0.000 0.769 159 G HN 0.712 nan 8.290 nan 0.000 0.547 160 A N 0.340 122.919 122.820 -0.402 0.000 1.930 160 A HA 0.180 4.497 4.320 -0.006 0.000 0.217 160 A C 2.389 179.776 177.584 -0.329 0.000 1.175 160 A CA 1.083 52.913 52.037 -0.346 0.000 0.627 160 A CB -0.275 18.490 19.000 -0.392 0.000 0.815 160 A HN 0.359 nan 8.150 nan 0.000 0.443 161 L N -1.123 119.869 121.223 -0.384 0.000 2.209 161 L HA -0.032 4.304 4.340 -0.006 0.000 0.207 161 L C 2.943 179.520 176.870 -0.487 0.000 1.094 161 L CA 0.724 55.339 54.840 -0.375 0.000 0.790 161 L CB -0.448 41.434 42.059 -0.294 0.000 0.932 161 L HN 0.401 nan 8.230 nan 0.000 0.447 162 A N 0.259 122.726 122.820 -0.588 0.000 2.019 162 A HA -0.121 4.195 4.320 -0.006 0.000 0.219 162 A C 2.065 179.427 177.584 -0.370 0.000 1.164 162 A CA 1.723 53.397 52.037 -0.606 0.000 0.644 162 A CB -0.594 17.898 19.000 -0.848 0.000 0.805 162 A HN 0.341 nan 8.150 nan 0.000 0.449 163 V N -4.152 115.600 119.914 -0.270 0.000 3.647 163 V HA 0.129 4.245 4.120 -0.006 0.000 0.279 163 V C 1.612 177.620 176.094 -0.144 0.000 1.314 163 V CA 0.669 62.863 62.300 -0.178 0.000 1.125 163 V CB -0.317 31.433 31.823 -0.122 0.000 0.907 163 V HN 0.284 nan 8.190 nan 0.000 0.434 164 K N 1.502 121.808 120.400 -0.156 0.000 2.026 164 K HA -0.045 4.271 4.320 -0.006 0.000 0.208 164 K C 0.112 176.694 176.600 -0.030 0.000 1.048 164 K CA 2.014 58.252 56.287 -0.083 0.000 0.929 164 K CB -1.497 30.977 32.500 -0.043 0.000 0.713 164 K HN 0.480 nan 8.250 nan 0.000 0.439 165 P HA -0.097 nan 4.420 nan 0.000 0.222 165 P C 1.278 178.569 177.300 -0.015 0.000 1.147 165 P CA 1.199 64.312 63.100 0.021 0.000 0.790 165 P CB -0.016 31.718 31.700 0.056 0.000 0.780 166 S N -1.726 113.946 115.700 -0.047 0.000 2.489 166 S HA 0.130 4.596 4.470 -0.006 0.000 0.228 166 S C 1.871 176.441 174.600 -0.051 0.000 0.995 166 S CA 0.833 59.000 58.200 -0.054 0.000 0.934 166 S CB -1.252 61.899 63.200 -0.081 0.000 0.771 166 S HN 0.278 nan 8.310 nan 0.000 0.522 167 G N 0.626 109.397 108.800 -0.049 0.000 2.205 167 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.261 167 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.261 167 G C -0.044 174.823 174.900 -0.056 0.000 0.980 167 G CA 0.453 45.526 45.100 -0.045 0.000 0.632 167 G HN 0.575 nan 8.290 nan 0.000 0.533 168 L N 1.613 122.793 121.223 -0.072 0.000 2.360 168 L HA 0.652 4.988 4.340 -0.006 0.000 0.271 168 L C 1.398 178.218 176.870 -0.084 0.000 1.057 168 L CA -0.382 54.408 54.840 -0.083 0.000 0.803 168 L CB 1.550 43.545 42.059 -0.106 0.000 1.207 168 L HN 0.364 nan 8.230 nan 0.000 0.445 169 S N 0.381 116.035 115.700 -0.076 0.000 2.584 169 S HA 0.026 4.492 4.470 -0.006 0.000 0.270 169 S C 0.928 175.490 174.600 -0.062 0.000 1.346 169 S CA -0.311 57.855 58.200 -0.055 0.000 1.018 169 S CB 0.368 63.542 63.200 -0.042 0.000 0.899 169 S HN 0.557 nan 8.310 nan 0.000 0.542 170 F N 1.216 121.066 119.950 -0.166 0.000 2.091 170 F HA -0.152 4.372 4.527 -0.006 0.000 0.299 170 F C 2.507 178.189 175.800 -0.196 0.000 1.103 170 F CA 2.387 60.273 58.000 -0.190 0.000 1.228 170 F CB -0.398 38.487 39.000 -0.191 0.000 0.984 170 F HN 0.939 nan 8.300 nan 0.000 0.477 171 E N -0.412 119.737 120.200 -0.085 0.000 2.077 171 E HA -0.263 4.083 4.350 -0.006 0.000 0.193 171 E C 2.172 178.626 176.600 -0.243 0.000 0.989 171 E CA 1.489 57.789 56.400 -0.167 0.000 0.800 171 E CB -0.152 29.526 29.700 -0.037 0.000 0.746 171 E HN 0.616 nan 8.360 nan 0.000 0.452 172 Q N -0.171 119.518 119.800 -0.184 0.000 2.079 172 Q HA -0.112 4.224 4.340 -0.006 0.000 0.200 172 Q C 2.189 178.045 176.000 -0.240 0.000 0.974 172 Q CA 1.269 56.970 55.803 -0.171 0.000 0.840 172 Q CB -0.115 28.553 28.738 -0.117 0.000 0.898 172 Q HN 0.291 nan 8.270 nan 0.000 0.430 173 A N 0.729 123.376 122.820 -0.289 0.000 1.902 173 A HA -0.230 4.087 4.320 -0.006 0.000 0.217 173 A C 2.051 179.356 177.584 -0.466 0.000 1.181 173 A CA 1.589 53.428 52.037 -0.329 0.000 0.623 173 A CB -0.489 18.318 19.000 -0.320 0.000 0.818 173 A HN 0.325 nan 8.150 nan 0.000 0.443 174 M N -0.050 119.131 119.600 -0.699 0.000 2.065 174 M HA -0.211 4.266 4.480 -0.006 0.000 0.259 174 M C 2.171 177.871 176.300 -1.000 0.000 1.069 174 M CA 2.069 56.797 55.300 -0.953 0.000 1.110 174 M CB -0.788 31.076 32.600 -1.226 0.000 1.328 174 M HN 0.543 nan 8.290 nan 0.000 0.405 175 Q N -1.421 117.949 119.800 -0.717 0.000 2.045 175 Q HA -0.195 4.141 4.340 -0.006 0.000 0.206 175 Q C 1.954 177.818 176.000 -0.226 0.000 0.991 175 Q CA 2.450 58.037 55.803 -0.360 0.000 0.851 175 Q CB -0.578 28.069 28.738 -0.151 0.000 0.911 175 Q HN 0.539 nan 8.270 nan 0.000 0.418 176 T N 0.147 114.573 114.554 -0.214 0.000 2.857 176 T HA -0.041 4.305 4.350 -0.006 0.000 0.266 176 T C 1.577 176.202 174.700 -0.125 0.000 1.048 176 T CA 1.045 63.063 62.100 -0.137 0.000 1.139 176 T CB 0.010 68.802 68.868 -0.126 0.000 0.874 176 T HN 0.194 nan 8.240 nan 0.000 0.455 177 R N -0.401 119.995 120.500 -0.173 0.000 2.308 177 R HA 0.303 4.639 4.340 -0.006 0.000 0.202 177 R C 1.349 177.600 176.300 -0.080 0.000 0.898 177 R CA 0.168 56.196 56.100 -0.121 0.000 1.046 177 R CB 0.590 30.809 30.300 -0.134 0.000 1.026 177 R HN 0.213 nan 8.270 nan 0.000 0.512 178 V N -1.170 118.670 119.914 -0.123 0.000 3.278 178 V HA 0.035 4.151 4.120 -0.006 0.000 0.215 178 V C 1.308 177.481 176.094 0.131 0.000 1.287 178 V CA 0.308 62.614 62.300 0.009 0.000 1.302 178 V CB -0.359 31.445 31.823 -0.031 0.000 1.228 178 V HN -0.038 nan 8.190 nan 0.000 0.523 179 F N 1.592 121.475 119.950 -0.112 0.000 2.095 179 F HA -0.158 4.365 4.527 -0.007 0.000 0.298 179 F C 2.591 178.314 175.800 -0.128 0.000 1.104 179 F CA 1.609 59.506 58.000 -0.171 0.000 1.232 179 F CB -1.138 37.679 39.000 -0.306 0.000 0.987 179 F HN 0.223 nan 8.300 nan 0.000 0.475 180 Q N -0.301 119.544 119.800 0.075 0.000 2.016 180 Q HA -0.134 4.202 4.340 -0.006 0.000 0.200 180 Q C -0.224 175.785 176.000 0.015 0.000 0.978 180 Q CA 1.631 57.440 55.803 0.009 0.000 0.833 180 Q CB -1.477 27.248 28.738 -0.021 0.000 0.895 180 Q HN 0.253 nan 8.270 nan 0.000 0.427 181 P HA -0.169 nan 4.420 nan 0.000 0.216 181 P C 0.749 178.079 177.300 0.049 0.000 1.150 181 P CA 1.249 64.366 63.100 0.029 0.000 0.843 181 P CB -0.006 31.712 31.700 0.031 0.000 0.787 182 L N -1.309 119.970 121.223 0.092 0.000 2.599 182 L HA 0.088 4.424 4.340 -0.006 0.000 0.230 182 L C 0.462 177.374 176.870 0.070 0.000 1.141 182 L CA 0.279 55.187 54.840 0.114 0.000 0.877 182 L CB -0.836 41.363 42.059 0.234 0.000 1.009 182 L HN 0.023 nan 8.230 nan 0.000 0.447 183 K N 0.410 120.826 120.400 0.027 0.000 3.071 183 K HA -0.176 4.140 4.320 -0.006 0.000 0.265 183 K C -0.192 176.374 176.600 -0.057 0.000 1.060 183 K CA 0.382 56.657 56.287 -0.020 0.000 0.767 183 K CB -2.130 30.364 32.500 -0.010 0.000 1.241 183 K HN 0.345 nan 8.250 nan 0.000 0.486 184 L N 1.373 122.546 121.223 -0.083 0.000 2.384 184 L HA 0.103 4.440 4.340 -0.006 0.000 0.258 184 L C 1.052 177.654 176.870 -0.447 0.000 1.266 184 L CA -0.382 54.319 54.840 -0.232 0.000 1.162 184 L CB -0.147 41.741 42.059 -0.284 0.000 1.375 184 L HN 0.182 nan 8.230 nan 0.000 0.420 185 N N 0.127 118.585 118.700 -0.404 0.000 2.461 185 N HA -0.027 4.709 4.740 -0.006 0.000 0.188 185 N C 0.703 175.583 175.510 -1.050 0.000 1.134 185 N CA 0.644 53.328 53.050 -0.610 0.000 0.878 185 N CB 0.278 38.500 38.487 -0.442 0.000 0.972 185 N HN 0.528 nan 8.380 nan 0.000 0.456 186 H N -0.740 117.987 119.070 -0.571 0.000 2.549 186 H HA 0.264 4.816 4.556 -0.006 0.000 0.253 186 H C -0.309 174.493 175.328 -0.876 0.000 1.170 186 H CA -0.078 55.632 56.048 -0.564 0.000 0.943 186 H CB 0.447 30.117 29.762 -0.154 0.000 1.849 186 H HN -0.130 nan 8.280 nan 0.000 0.603 187 T N 0.998 114.753 114.554 -1.332 0.000 2.812 187 T HA 0.344 4.691 4.350 -0.006 0.000 0.282 187 T C -0.676 173.081 174.700 -1.572 0.000 0.990 187 T CA -0.495 60.825 62.100 -1.301 0.000 0.960 187 T CB 1.269 69.265 68.868 -1.453 0.000 0.948 187 T HN 0.229 nan 8.240 nan 0.000 0.438 188 W N 2.015 122.989 121.300 -0.544 0.000 3.022 188 W HA 0.558 5.214 4.660 -0.006 0.000 0.335 188 W C 0.600 176.979 176.519 -0.233 0.000 1.133 188 W CA -0.858 56.297 57.345 -0.317 0.000 1.219 188 W CB 1.016 30.300 29.460 -0.293 0.000 1.409 188 W HN 0.501 nan 8.180 nan 0.000 0.507 189 I N 1.713 122.374 120.570 0.152 0.000 2.480 189 I HA -0.066 4.101 4.170 -0.006 0.000 0.251 189 I C 0.333 176.458 176.117 0.013 0.000 1.124 189 I CA 0.972 62.311 61.300 0.064 0.000 1.444 189 I CB -0.023 38.028 38.000 0.085 0.000 1.098 189 I HN 0.312 nan 8.210 nan 0.000 0.428 190 N N 0.650 119.371 118.700 0.035 0.000 2.399 190 N HA 0.264 5.000 4.740 -0.006 0.000 0.284 190 N C -0.947 174.465 175.510 -0.163 0.000 1.025 190 N CA -0.318 52.693 53.050 -0.065 0.000 0.885 190 N CB 2.778 41.232 38.487 -0.055 0.000 1.339 190 N HN -0.252 nan 8.380 nan 0.000 0.487 191 V N 4.261 123.983 119.914 -0.320 0.000 2.479 191 V HA 0.163 4.280 4.120 -0.006 0.000 0.281 191 V C -1.543 174.229 176.094 -0.537 0.000 1.031 191 V CA -0.878 61.066 62.300 -0.592 0.000 1.038 191 V CB 0.263 31.709 31.823 -0.628 0.000 0.981 191 V HN 0.526 nan 8.190 nan 0.000 0.478 192 P HA 0.301 nan 4.420 nan 0.000 0.276 192 P C -2.333 174.752 177.300 -0.359 0.000 1.244 192 P CA -1.959 60.834 63.100 -0.512 0.000 0.801 192 P CB 0.748 32.063 31.700 -0.640 0.000 1.006 193 P HA -0.203 nan 4.420 nan 0.000 0.216 193 P C 1.447 178.667 177.300 -0.132 0.000 1.153 193 P CA 2.172 65.188 63.100 -0.141 0.000 0.858 193 P CB -0.500 31.142 31.700 -0.097 0.000 0.789 194 A N -0.393 122.338 122.820 -0.148 0.000 2.076 194 A HA -0.195 4.122 4.320 -0.006 0.000 0.220 194 A C 2.078 179.598 177.584 -0.106 0.000 1.160 194 A CA 1.497 53.471 52.037 -0.106 0.000 0.653 194 A CB -0.774 18.172 19.000 -0.089 0.000 0.801 194 A HN 0.120 nan 8.150 nan 0.000 0.455 195 E N -0.638 119.446 120.200 -0.193 0.000 2.415 195 E HA -0.014 4.333 4.350 -0.006 0.000 0.197 195 E C 1.486 178.017 176.600 -0.116 0.000 1.007 195 E CA 0.214 56.511 56.400 -0.173 0.000 0.890 195 E CB -0.061 29.404 29.700 -0.393 0.000 0.891 195 E HN 0.754 nan 8.360 nan 0.000 0.496 196 E N 1.306 121.442 120.200 -0.107 0.000 2.171 196 E HA -0.245 4.101 4.350 -0.006 0.000 0.197 196 E C 1.909 178.520 176.600 0.018 0.000 0.997 196 E CA 1.597 57.984 56.400 -0.022 0.000 0.810 196 E CB -0.175 29.513 29.700 -0.020 0.000 0.738 196 E HN 0.254 nan 8.360 nan 0.000 0.467 197 K N 0.418 120.823 120.400 0.009 0.000 2.211 197 K HA -0.108 4.208 4.320 -0.006 0.000 0.204 197 K C 1.368 177.990 176.600 0.038 0.000 1.047 197 K CA 1.430 57.735 56.287 0.030 0.000 0.935 197 K CB 0.016 32.529 32.500 0.022 0.000 0.728 197 K HN -0.006 nan 8.250 nan 0.000 0.452 198 N N -0.311 118.406 118.700 0.028 0.000 2.280 198 N HA -0.052 4.684 4.740 -0.006 0.000 0.192 198 N C -0.735 174.809 175.510 0.058 0.000 1.109 198 N CA 0.057 53.125 53.050 0.029 0.000 0.855 198 N CB 0.223 38.718 38.487 0.014 0.000 0.974 198 N HN 0.181 nan 8.380 nan 0.000 0.482 199 Y N 3.019 123.246 120.300 -0.122 0.000 2.504 199 Y HA 0.416 4.964 4.550 -0.003 0.000 0.351 199 Y C 0.225 176.036 175.900 -0.148 0.000 0.988 199 Y CA -1.835 56.154 58.100 -0.185 0.000 1.239 199 Y CB -0.552 37.732 38.460 -0.294 0.000 1.128 199 Y HN -0.035 nan 8.280 nan 0.000 0.525 200 A N 5.927 128.811 122.820 0.107 0.000 2.547 200 A HA 0.035 4.351 4.320 -0.006 0.000 0.233 200 A C -0.412 177.210 177.584 0.062 0.000 1.067 200 A CA -0.075 52.005 52.037 0.071 0.000 0.763 200 A CB 0.070 19.062 19.000 -0.014 0.000 1.007 200 A HN 0.881 nan 8.150 nan 0.000 0.506 201 W N 0.371 121.678 121.300 0.012 0.000 2.313 201 W HA 0.495 5.155 4.660 0.000 0.000 0.328 201 W C 0.872 177.109 176.519 -0.469 0.000 1.197 201 W CA 0.463 57.609 57.345 -0.331 0.000 1.235 201 W CB 1.204 30.308 29.460 -0.594 0.000 1.158 201 W HN 0.941 nan 8.180 nan 0.000 0.578 202 G N 1.041 109.685 108.800 -0.260 0.000 2.451 202 G HA2 0.500 4.456 3.960 -0.006 0.000 0.303 202 G HA3 0.500 4.456 3.960 -0.006 0.000 0.303 202 G C -2.171 172.340 174.900 -0.649 0.000 1.166 202 G CA -0.464 44.223 45.100 -0.689 0.000 0.884 202 G HN 0.394 nan 8.290 nan 0.000 0.514 203 Y N -0.057 120.161 120.300 -0.137 0.000 2.331 203 Y HA 0.532 5.076 4.550 -0.010 0.000 0.334 203 Y C 0.469 176.358 175.900 -0.019 0.000 0.960 203 Y CA -0.797 57.272 58.100 -0.051 0.000 1.130 203 Y CB 2.136 40.571 38.460 -0.042 0.000 1.164 203 Y HN 0.474 nan 8.280 nan 0.000 0.458 204 R N 2.703 123.269 120.500 0.110 0.000 2.451 204 R HA 0.314 4.650 4.340 -0.006 0.000 0.307 204 R C -0.705 175.638 176.300 0.071 0.000 0.965 204 R CA -0.481 55.668 56.100 0.083 0.000 0.865 204 R CB 0.714 31.050 30.300 0.060 0.000 1.174 204 R HN 0.893 nan 8.270 nan 0.000 0.455 205 E N 2.715 122.953 120.200 0.064 0.000 2.228 205 E HA -0.262 4.085 4.350 -0.006 0.000 0.213 205 E C 0.566 177.190 176.600 0.041 0.000 1.282 205 E CA 0.886 57.311 56.400 0.042 0.000 0.707 205 E CB -1.090 28.627 29.700 0.028 0.000 1.150 205 E HN 1.161 nan 8.360 nan 0.000 0.362 206 G N -0.082 108.756 108.800 0.063 0.000 2.189 206 G HA2 -0.392 3.565 3.960 -0.006 0.000 0.267 206 G HA3 -0.392 3.565 3.960 -0.006 0.000 0.267 206 G C 0.173 175.143 174.900 0.117 0.000 0.975 206 G CA 0.870 46.004 45.100 0.055 0.000 0.644 206 G HN 0.299 nan 8.290 nan 0.000 0.537 207 K N 0.554 121.027 120.400 0.121 0.000 2.206 207 K HA 0.677 4.993 4.320 -0.006 0.000 0.264 207 K C 0.478 177.061 176.600 -0.028 0.000 0.967 207 K CA -0.080 56.233 56.287 0.044 0.000 0.844 207 K CB 1.677 34.167 32.500 -0.015 0.000 1.099 207 K HN 0.434 nan 8.250 nan 0.000 0.441 208 A N 2.721 125.410 122.820 -0.219 0.000 2.484 208 A HA 0.313 4.629 4.320 -0.006 0.000 0.268 208 A C -0.054 177.314 177.584 -0.361 0.000 1.114 208 A CA -0.323 51.350 52.037 -0.607 0.000 0.780 208 A CB -0.410 17.997 19.000 -0.989 0.000 1.061 208 A HN 0.507 nan 8.150 nan 0.000 0.505 209 V N 1.257 121.098 119.914 -0.123 0.000 2.841 209 V HA 0.668 4.785 4.120 -0.006 0.000 0.310 209 V C -0.668 175.550 176.094 0.206 0.000 1.090 209 V CA -0.813 61.542 62.300 0.091 0.000 0.930 209 V CB 1.311 33.173 31.823 0.066 0.000 1.014 209 V HN 0.903 nan 8.190 nan 0.000 0.425 210 H N 1.161 120.385 119.070 0.257 0.000 2.569 210 H HA 0.638 5.192 4.556 -0.004 0.000 0.357 210 H C -0.294 175.127 175.328 0.155 0.000 1.153 210 H CA -1.037 55.081 56.048 0.117 0.000 1.193 210 H CB 2.262 31.942 29.762 -0.136 0.000 1.602 210 H HN 0.804 nan 8.280 nan 0.000 0.523 211 V N 2.822 122.924 119.914 0.313 0.000 2.752 211 V HA -0.098 4.018 4.120 -0.006 0.000 0.306 211 V C -0.077 176.135 176.094 0.197 0.000 1.099 211 V CA 0.701 63.139 62.300 0.231 0.000 1.240 211 V CB 0.581 32.542 31.823 0.230 0.000 0.887 211 V HN 0.755 nan 8.190 nan 0.000 0.499 212 S N 7.509 123.309 115.700 0.166 0.000 2.586 212 S HA 0.473 4.939 4.470 -0.006 0.000 0.274 212 S C -2.230 172.461 174.600 0.152 0.000 1.281 212 S CA -0.709 57.574 58.200 0.138 0.000 1.035 212 S CB 1.224 64.487 63.200 0.105 0.000 0.962 212 S HN 0.816 nan 8.310 nan 0.000 0.512 213 P HA 0.427 nan 4.420 nan 0.000 0.269 213 P C -0.143 177.217 177.300 0.100 0.000 1.209 213 P CA -0.048 63.105 63.100 0.088 0.000 0.776 213 P CB 0.436 32.167 31.700 0.051 0.000 0.876 214 G N 0.055 108.912 108.800 0.095 0.000 2.623 214 G HA2 0.554 4.510 3.960 -0.006 0.000 0.290 214 G HA3 0.554 4.510 3.960 -0.006 0.000 0.290 214 G C -1.420 173.495 174.900 0.026 0.000 1.437 214 G CA -0.491 44.663 45.100 0.089 0.000 0.798 214 G HN 0.525 nan 8.290 nan 0.000 0.488 215 A N 0.043 122.867 122.820 0.008 0.000 2.546 215 A HA 0.517 4.833 4.320 -0.006 0.000 0.243 215 A C 1.390 178.939 177.584 -0.058 0.000 1.063 215 A CA 0.658 52.681 52.037 -0.023 0.000 0.757 215 A CB -0.525 18.469 19.000 -0.010 0.000 0.991 215 A HN 1.758 nan 8.150 nan 0.000 0.503 216 L N 0.442 121.591 121.223 -0.123 0.000 4.001 216 L HA -0.336 4.000 4.340 -0.006 0.000 0.413 216 L C 1.205 177.854 176.870 -0.368 0.000 1.185 216 L CA 0.665 55.374 54.840 -0.218 0.000 0.963 216 L CB -1.923 40.060 42.059 -0.128 0.000 1.976 216 L HN 0.983 nan 8.230 nan 0.000 0.939 217 D N 0.422 120.561 120.400 -0.435 0.000 2.097 217 D HA -0.171 4.465 4.640 -0.006 0.000 0.195 217 D C 1.996 177.886 176.300 -0.684 0.000 0.989 217 D CA 1.534 54.998 54.000 -0.893 0.000 0.827 217 D CB -0.170 40.290 40.800 -0.565 0.000 0.966 217 D HN 0.453 nan 8.370 nan 0.000 0.456 218 A N 0.868 123.461 122.820 -0.378 0.000 1.892 218 A HA -0.267 4.049 4.320 -0.006 0.000 0.218 218 A C 2.166 179.609 177.584 -0.234 0.000 1.188 218 A CA 2.215 54.130 52.037 -0.203 0.000 0.631 218 A CB -0.824 18.150 19.000 -0.043 0.000 0.822 218 A HN 0.242 nan 8.150 nan 0.000 0.447 219 E N -0.431 119.414 120.200 -0.591 0.000 2.106 219 E HA 0.043 4.390 4.350 -0.006 0.000 0.192 219 E C 2.088 178.552 176.600 -0.227 0.000 0.984 219 E CA 1.448 57.449 56.400 -0.664 0.000 0.806 219 E CB -0.272 28.930 29.700 -0.830 0.000 0.750 219 E HN 0.616 nan 8.360 nan 0.000 0.458 220 A N -0.414 122.255 122.820 -0.252 0.000 1.973 220 A HA 0.069 4.385 4.320 -0.006 0.000 0.210 220 A C 0.955 178.599 177.584 0.099 0.000 1.200 220 A CA 0.815 52.824 52.037 -0.047 0.000 0.707 220 A CB 0.002 19.018 19.000 0.026 0.000 0.862 220 A HN 0.424 nan 8.150 nan 0.000 0.461 221 Y N -4.037 116.290 120.300 0.045 0.000 2.954 221 Y HA 0.497 5.044 4.550 -0.005 0.000 0.267 221 Y C 0.880 176.809 175.900 0.048 0.000 1.093 221 Y CA -0.417 57.724 58.100 0.069 0.000 1.257 221 Y CB -0.375 38.132 38.460 0.078 0.000 1.317 221 Y HN 0.013 nan 8.280 nan 0.000 0.587 222 G N 0.675 109.435 108.800 -0.066 0.000 3.126 222 G HA2 0.356 4.312 3.960 -0.006 0.000 0.224 222 G HA3 0.356 4.312 3.960 -0.006 0.000 0.224 222 G C -0.214 174.668 174.900 -0.031 0.000 1.142 222 G CA 0.052 45.116 45.100 -0.059 0.000 0.759 222 G HN 0.107 nan 8.290 nan 0.000 0.550 223 V N 0.594 120.495 119.914 -0.023 0.000 2.649 223 V HA 0.403 4.519 4.120 -0.006 0.000 0.292 223 V C -0.193 175.816 176.094 -0.140 0.000 1.055 223 V CA -0.274 61.960 62.300 -0.110 0.000 1.023 223 V CB 1.384 33.073 31.823 -0.224 0.000 0.992 223 V HN 0.151 nan 8.190 nan 0.000 0.480 224 K N 2.222 122.495 120.400 -0.210 0.000 2.316 224 K HA 0.801 5.118 4.320 -0.006 0.000 0.251 224 K C -0.624 175.841 176.600 -0.225 0.000 0.934 224 K CA -0.219 55.933 56.287 -0.224 0.000 0.802 224 K CB 2.065 34.336 32.500 -0.382 0.000 1.171 224 K HN 0.703 nan 8.250 nan 0.000 0.426 225 S N 0.059 115.689 115.700 -0.118 0.000 2.588 225 S HA 0.564 5.030 4.470 -0.006 0.000 0.269 225 S C -1.247 173.396 174.600 0.072 0.000 1.157 225 S CA -0.743 57.386 58.200 -0.118 0.000 0.824 225 S CB 0.990 64.088 63.200 -0.170 0.000 1.126 225 S HN 0.687 nan 8.310 nan 0.000 0.464 226 T N 0.339 114.927 114.554 0.058 0.000 2.912 226 T HA 0.526 4.872 4.350 -0.006 0.000 0.280 226 T C 1.278 176.065 174.700 0.146 0.000 0.989 226 T CA -0.550 61.635 62.100 0.141 0.000 0.995 226 T CB 0.700 69.593 68.868 0.041 0.000 1.077 226 T HN 0.419 nan 8.240 nan 0.000 0.531 227 I N 0.788 121.457 120.570 0.164 0.000 2.361 227 I HA -0.059 4.107 4.170 -0.006 0.000 0.251 227 I C 2.313 178.514 176.117 0.140 0.000 1.133 227 I CA 1.415 62.811 61.300 0.160 0.000 1.413 227 I CB -0.688 37.422 38.000 0.182 0.000 1.073 227 I HN 0.801 nan 8.210 nan 0.000 0.424 228 E N -0.140 120.025 120.200 -0.058 0.000 2.047 228 E HA -0.210 4.136 4.350 -0.006 0.000 0.191 228 E C 1.673 178.335 176.600 0.104 0.000 0.987 228 E CA 1.391 57.755 56.400 -0.060 0.000 0.799 228 E CB -0.188 29.369 29.700 -0.239 0.000 0.752 228 E HN 0.463 nan 8.360 nan 0.000 0.449 229 D N 0.180 120.615 120.400 0.058 0.000 2.178 229 D HA -0.107 4.530 4.640 -0.006 0.000 0.202 229 D C 1.792 178.195 176.300 0.171 0.000 0.974 229 D CA 0.877 54.915 54.000 0.063 0.000 0.841 229 D CB 0.020 40.780 40.800 -0.066 0.000 0.953 229 D HN 0.068 nan 8.370 nan 0.000 0.478 230 M N 0.117 119.836 119.600 0.199 0.000 2.254 230 M HA 0.051 4.527 4.480 -0.006 0.000 0.265 230 M C 2.158 178.637 176.300 0.298 0.000 1.066 230 M CA 0.546 56.023 55.300 0.295 0.000 1.123 230 M CB -0.947 31.810 32.600 0.262 0.000 1.388 230 M HN -0.024 nan 8.290 nan 0.000 0.425 231 A N -0.090 122.884 122.820 0.258 0.000 1.898 231 A HA -0.166 4.151 4.320 -0.006 0.000 0.216 231 A C 2.385 180.044 177.584 0.124 0.000 1.181 231 A CA 1.631 53.782 52.037 0.190 0.000 0.620 231 A CB -0.639 18.506 19.000 0.241 0.000 0.819 231 A HN 0.433 nan 8.150 nan 0.000 0.442 232 R N -1.316 119.281 120.500 0.161 0.000 2.081 232 R HA -0.180 4.156 4.340 -0.006 0.000 0.235 232 R C 2.156 178.555 176.300 0.164 0.000 1.131 232 R CA 1.612 57.786 56.100 0.125 0.000 0.960 232 R CB -0.389 29.989 30.300 0.131 0.000 0.856 232 R HN 0.829 nan 8.270 nan 0.000 0.436 233 W N 0.574 121.896 121.300 0.037 0.000 2.335 233 W HA -0.248 4.409 4.660 -0.006 0.000 0.311 233 W C 1.538 178.003 176.519 -0.091 0.000 1.213 233 W CA 1.455 58.816 57.345 0.027 0.000 1.274 233 W CB -0.168 29.357 29.460 0.109 0.000 1.148 233 W HN -0.017 nan 8.180 nan 0.000 0.498 234 V N 1.339 121.186 119.914 -0.111 0.000 2.287 234 V HA -0.363 3.753 4.120 -0.006 0.000 0.248 234 V C 2.372 178.142 176.094 -0.540 0.000 1.053 234 V CA 2.407 64.444 62.300 -0.439 0.000 1.027 234 V CB -1.166 30.528 31.823 -0.214 0.000 0.646 234 V HN 0.278 nan 8.190 nan 0.000 0.447 235 Q N -0.156 119.470 119.800 -0.289 0.000 2.096 235 Q HA -0.187 4.150 4.340 -0.006 0.000 0.204 235 Q C 2.475 178.287 176.000 -0.313 0.000 0.982 235 Q CA 1.987 57.631 55.803 -0.265 0.000 0.850 235 Q CB -0.304 28.349 28.738 -0.143 0.000 0.901 235 Q HN 0.611 nan 8.270 nan 0.000 0.422 236 S N 0.844 116.368 115.700 -0.294 0.000 2.383 236 S HA -0.069 4.398 4.470 -0.006 0.000 0.227 236 S C 1.534 175.868 174.600 -0.445 0.000 1.026 236 S CA 0.888 58.922 58.200 -0.277 0.000 0.981 236 S CB -0.158 62.952 63.200 -0.149 0.000 0.818 236 S HN 0.383 nan 8.310 nan 0.000 0.472 237 N N 1.170 119.427 118.700 -0.739 0.000 2.409 237 N HA 0.120 4.856 4.740 -0.006 0.000 0.179 237 N C 1.575 176.572 175.510 -0.855 0.000 1.032 237 N CA 0.459 52.983 53.050 -0.877 0.000 0.898 237 N CB -0.135 37.600 38.487 -1.255 0.000 0.971 237 N HN 0.330 nan 8.380 nan 0.000 0.441 238 L N 0.363 121.072 121.223 -0.857 0.000 2.093 238 L HA -0.037 4.300 4.340 -0.006 0.000 0.208 238 L C 1.029 177.713 176.870 -0.309 0.000 1.085 238 L CA 1.135 55.646 54.840 -0.548 0.000 0.755 238 L CB 0.094 41.882 42.059 -0.452 0.000 0.904 238 L HN -0.048 nan 8.230 nan 0.000 0.435 239 K N -0.788 119.441 120.400 -0.285 0.000 3.029 239 K HA 0.189 4.505 4.320 -0.006 0.000 0.169 239 K C -1.942 174.559 176.600 -0.165 0.000 1.090 239 K CA -1.058 55.115 56.287 -0.189 0.000 0.883 239 K CB 1.117 33.519 32.500 -0.163 0.000 1.080 239 K HN -0.146 nan 8.250 nan 0.000 0.613 240 P HA -0.115 nan 4.420 nan 0.000 0.230 240 P C 0.739 177.991 177.300 -0.081 0.000 1.158 240 P CA 0.704 63.730 63.100 -0.124 0.000 0.769 240 P CB 0.302 31.935 31.700 -0.111 0.000 0.807 241 L N -0.590 120.586 121.223 -0.078 0.000 2.418 241 L HA 0.021 4.357 4.340 -0.006 0.000 0.218 241 L C 1.837 178.675 176.870 -0.053 0.000 1.125 241 L CA 0.804 55.609 54.840 -0.058 0.000 0.835 241 L CB -0.669 41.357 42.059 -0.056 0.000 0.953 241 L HN -0.162 nan 8.230 nan 0.000 0.454 242 D N 0.421 120.784 120.400 -0.062 0.000 2.312 242 D HA 0.029 4.665 4.640 -0.006 0.000 0.211 242 D C 0.839 177.115 176.300 -0.041 0.000 0.964 242 D CA 0.695 54.663 54.000 -0.053 0.000 0.877 242 D CB 0.050 40.812 40.800 -0.064 0.000 0.924 242 D HN 0.223 nan 8.370 nan 0.000 0.515 243 I N 1.627 122.172 120.570 -0.041 0.000 2.581 243 I HA -0.054 4.112 4.170 -0.006 0.000 0.285 243 I C 1.187 177.293 176.117 -0.017 0.000 1.129 243 I CA -0.034 61.251 61.300 -0.024 0.000 1.397 243 I CB 0.597 38.585 38.000 -0.020 0.000 1.399 243 I HN -0.169 nan 8.210 nan 0.000 0.537 244 N N 3.727 122.419 118.700 -0.012 0.000 2.188 244 N HA -0.109 4.627 4.740 -0.006 0.000 0.184 244 N C -0.093 175.413 175.510 -0.007 0.000 1.018 244 N CA 0.780 53.823 53.050 -0.011 0.000 0.858 244 N CB 0.011 38.492 38.487 -0.010 0.000 0.989 244 N HN 0.536 nan 8.380 nan 0.000 0.426 245 E N 0.902 121.101 120.200 -0.002 0.000 2.220 245 E HA 0.044 4.390 4.350 -0.006 0.000 0.272 245 E C 0.430 177.031 176.600 0.001 0.000 1.099 245 E CA 0.142 56.542 56.400 -0.000 0.000 0.907 245 E CB 0.775 30.478 29.700 0.005 0.000 1.022 245 E HN 0.200 nan 8.360 nan 0.000 0.428 246 K N 1.159 121.558 120.400 -0.001 0.000 2.026 246 K HA -0.154 4.162 4.320 -0.006 0.000 0.208 246 K C 2.010 178.612 176.600 0.004 0.000 1.048 246 K CA 1.806 58.092 56.287 -0.001 0.000 0.929 246 K CB -0.143 32.356 32.500 -0.003 0.000 0.713 246 K HN 0.618 nan 8.250 nan 0.000 0.439 247 T N 0.074 114.632 114.554 0.006 0.000 2.867 247 T HA -0.091 4.255 4.350 -0.006 0.000 0.268 247 T C 1.841 176.555 174.700 0.023 0.000 1.057 247 T CA 0.717 62.825 62.100 0.013 0.000 1.136 247 T CB -0.215 68.657 68.868 0.008 0.000 0.874 247 T HN 0.023 nan 8.240 nan 0.000 0.466 248 L N 1.348 122.585 121.223 0.023 0.000 2.017 248 L HA 0.007 4.344 4.340 -0.006 0.000 0.208 248 L C 2.835 179.727 176.870 0.037 0.000 1.073 248 L CA 1.962 56.827 54.840 0.042 0.000 0.745 248 L CB -1.120 40.968 42.059 0.047 0.000 0.894 248 L HN 0.420 nan 8.230 nan 0.000 0.432 249 Q N -0.842 118.968 119.800 0.016 0.000 2.045 249 Q HA -0.316 4.020 4.340 -0.006 0.000 0.206 249 Q C 2.186 178.189 176.000 0.004 0.000 0.991 249 Q CA 2.481 58.283 55.803 -0.002 0.000 0.851 249 Q CB -0.186 28.546 28.738 -0.011 0.000 0.911 249 Q HN 0.664 nan 8.270 nan 0.000 0.418 250 Q N -0.516 119.292 119.800 0.014 0.000 2.096 250 Q HA -0.132 4.204 4.340 -0.006 0.000 0.204 250 Q C 2.068 178.096 176.000 0.047 0.000 0.982 250 Q CA 1.425 57.242 55.803 0.023 0.000 0.850 250 Q CB -0.412 28.340 28.738 0.023 0.000 0.901 250 Q HN 0.601 nan 8.270 nan 0.000 0.422 251 G N 0.901 109.737 108.800 0.060 0.000 2.446 251 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.217 251 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.217 251 G C 1.403 176.374 174.900 0.119 0.000 1.168 251 G CA 0.860 46.017 45.100 0.095 0.000 0.771 251 G HN 0.253 nan 8.290 nan 0.000 0.551 252 I N 0.157 120.779 120.570 0.088 0.000 2.179 252 I HA -0.229 3.937 4.170 -0.006 0.000 0.242 252 I C 3.040 179.192 176.117 0.058 0.000 1.088 252 I CA 1.332 62.673 61.300 0.069 0.000 1.357 252 I CB -0.380 37.603 38.000 -0.029 0.000 1.051 252 I HN 0.239 nan 8.210 nan 0.000 0.409 253 Q N 0.626 120.442 119.800 0.026 0.000 2.061 253 Q HA -0.211 4.126 4.340 -0.006 0.000 0.204 253 Q C 2.364 178.395 176.000 0.052 0.000 0.984 253 Q CA 1.598 57.409 55.803 0.013 0.000 0.846 253 Q CB -0.220 28.515 28.738 -0.005 0.000 0.902 253 Q HN 0.496 nan 8.270 nan 0.000 0.421 254 L N -0.075 121.201 121.223 0.089 0.000 2.127 254 L HA -0.194 4.142 4.340 -0.006 0.000 0.211 254 L C 2.349 179.365 176.870 0.243 0.000 1.089 254 L CA 0.901 55.831 54.840 0.150 0.000 0.757 254 L CB -0.512 41.645 42.059 0.162 0.000 0.899 254 L HN 0.235 nan 8.230 nan 0.000 0.434 255 A N -0.941 122.026 122.820 0.245 0.000 2.066 255 A HA -0.146 4.170 4.320 -0.006 0.000 0.218 255 A C 2.010 179.821 177.584 0.378 0.000 1.157 255 A CA 1.004 53.246 52.037 0.341 0.000 0.670 255 A CB -0.194 19.047 19.000 0.402 0.000 0.804 255 A HN 0.499 nan 8.150 nan 0.000 0.453 256 Q N 0.007 119.945 119.800 0.229 0.000 2.220 256 Q HA 0.204 4.540 4.340 -0.006 0.000 0.205 256 Q C -0.227 175.792 176.000 0.032 0.000 0.865 256 Q CA -0.320 55.560 55.803 0.129 0.000 0.960 256 Q CB 0.506 29.248 28.738 0.006 0.000 1.097 256 Q HN 0.475 nan 8.270 nan 0.000 0.493 257 S N 0.981 116.674 115.700 -0.011 0.000 2.585 257 S HA 0.259 4.725 4.470 -0.006 0.000 0.273 257 S C 0.054 174.453 174.600 -0.336 0.000 1.339 257 S CA -0.285 57.754 58.200 -0.268 0.000 1.028 257 S CB 0.620 63.520 63.200 -0.501 0.000 0.906 257 S HN 0.235 nan 8.310 nan 0.000 0.528 258 R N 1.552 121.830 120.500 -0.370 0.000 2.204 258 R HA 0.249 4.586 4.340 -0.006 0.000 0.341 258 R C -0.415 175.714 176.300 -0.284 0.000 1.035 258 R CA -0.142 55.841 56.100 -0.195 0.000 0.887 258 R CB 0.302 30.448 30.300 -0.258 0.000 1.114 258 R HN 0.678 nan 8.270 nan 0.000 0.473 259 Y N 0.571 120.868 120.300 -0.004 0.000 2.436 259 Y HA 0.138 4.684 4.550 -0.006 0.000 0.288 259 Y C 0.124 175.761 175.900 -0.438 0.000 1.112 259 Y CA 0.341 58.277 58.100 -0.274 0.000 1.220 259 Y CB 0.531 38.825 38.460 -0.275 0.000 1.073 259 Y HN 0.453 nan 8.280 nan 0.000 0.552 260 W N -0.322 121.150 121.300 0.287 0.000 3.217 260 W HA 0.533 5.190 4.660 -0.006 0.000 0.323 260 W C -0.893 175.754 176.519 0.214 0.000 1.216 260 W CA -0.984 56.490 57.345 0.215 0.000 1.194 260 W CB 1.098 30.665 29.460 0.177 0.000 1.397 260 W HN -0.461 nan 8.180 nan 0.000 0.537 261 Q N 1.422 121.440 119.800 0.363 0.000 2.312 261 Q HA 0.641 4.978 4.340 -0.006 0.000 0.263 261 Q C -0.933 175.103 176.000 0.060 0.000 0.995 261 Q CA -0.452 55.402 55.803 0.086 0.000 0.853 261 Q CB 2.234 30.956 28.738 -0.027 0.000 1.300 261 Q HN 0.445 nan 8.270 nan 0.000 0.448 262 T N 2.252 116.787 114.554 -0.031 0.000 2.949 262 T HA 0.604 4.950 4.350 -0.006 0.000 0.300 262 T C 0.402 175.051 174.700 -0.084 0.000 0.988 262 T CA 0.617 62.698 62.100 -0.032 0.000 0.993 262 T CB 0.768 69.635 68.868 -0.002 0.000 0.984 262 T HN 0.979 nan 8.240 nan 0.000 0.442 263 G N 5.526 114.276 108.800 -0.082 0.000 2.622 263 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.307 263 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.307 263 G C 0.470 175.280 174.900 -0.150 0.000 1.226 263 G CA 0.870 45.915 45.100 -0.092 0.000 0.997 263 G HN 1.046 nan 8.290 nan 0.000 0.551 264 D N 0.160 120.477 120.400 -0.138 0.000 2.339 264 D HA 0.220 4.857 4.640 -0.006 0.000 0.217 264 D C 1.225 177.391 176.300 -0.223 0.000 1.050 264 D CA 0.516 54.419 54.000 -0.162 0.000 0.856 264 D CB 0.052 40.799 40.800 -0.088 0.000 0.922 264 D HN 0.530 nan 8.370 nan 0.000 0.518 265 M N 0.783 120.248 119.600 -0.224 0.000 2.423 265 M HA 0.381 4.858 4.480 -0.006 0.000 0.335 265 M C -1.699 174.444 176.300 -0.262 0.000 1.177 265 M CA -0.579 54.660 55.300 -0.103 0.000 1.038 265 M CB 1.565 34.204 32.600 0.066 0.000 1.641 265 M HN -0.174 nan 8.290 nan 0.000 0.455 266 Y N 1.773 122.185 120.300 0.188 0.000 2.376 266 Y HA 0.365 4.912 4.550 -0.006 0.000 0.340 266 Y C -0.271 175.790 175.900 0.268 0.000 0.965 266 Y CA -0.787 57.438 58.100 0.207 0.000 1.078 266 Y CB 1.492 40.042 38.460 0.151 0.000 1.193 266 Y HN 0.572 nan 8.280 nan 0.000 0.452 267 Q N 2.068 122.147 119.800 0.464 0.000 2.295 267 Q HA 0.501 4.837 4.340 -0.006 0.000 0.259 267 Q C 0.094 176.383 176.000 0.483 0.000 0.976 267 Q CA -0.053 56.021 55.803 0.453 0.000 0.923 267 Q CB 0.983 29.994 28.738 0.456 0.000 1.185 267 Q HN 0.906 nan 8.270 nan 0.000 0.410 268 G N 2.826 111.883 108.800 0.430 0.000 2.736 268 G HA2 0.470 4.426 3.960 -0.006 0.000 0.229 268 G HA3 0.470 4.426 3.960 -0.006 0.000 0.229 268 G C -0.892 174.185 174.900 0.295 0.000 1.380 268 G CA -0.828 44.551 45.100 0.464 0.000 1.040 268 G HN 0.600 nan 8.290 nan 0.000 0.568 269 L N 1.227 122.603 121.223 0.255 0.000 2.282 269 L HA 0.430 4.766 4.340 -0.006 0.000 0.287 269 L C 1.447 178.377 176.870 0.100 0.000 1.075 269 L CA 0.443 55.316 54.840 0.055 0.000 0.839 269 L CB 0.330 42.416 42.059 0.045 0.000 1.219 269 L HN 1.041 nan 8.230 nan 0.000 0.434 270 G N 2.299 111.125 108.800 0.044 0.000 4.039 270 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.220 270 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.220 270 G C 0.051 174.993 174.900 0.070 0.000 1.391 270 G CA -0.107 45.010 45.100 0.028 0.000 0.920 270 G HN 0.540 nan 8.290 nan 0.000 0.599 271 W N 2.455 123.882 121.300 0.212 0.000 2.209 271 W HA 0.525 5.181 4.660 -0.005 0.000 0.344 271 W C 0.899 177.553 176.519 0.225 0.000 1.285 271 W CA 0.008 57.468 57.345 0.191 0.000 1.267 271 W CB 0.322 29.870 29.460 0.147 0.000 1.167 271 W HN 0.369 nan 8.180 nan 0.000 0.574 272 E N 1.533 122.055 120.200 0.537 0.000 2.227 272 E HA 0.577 4.924 4.350 -0.006 0.000 0.268 272 E C -0.811 176.088 176.600 0.498 0.000 0.907 272 E CA -1.167 55.522 56.400 0.482 0.000 0.786 272 E CB 1.708 31.665 29.700 0.428 0.000 1.191 272 E HN 0.173 nan 8.360 nan 0.000 0.411 273 M N 1.881 121.736 119.600 0.425 0.000 2.572 273 M HA 0.490 4.967 4.480 -0.006 0.000 0.299 273 M C -1.567 174.971 176.300 0.397 0.000 1.205 273 M CA -0.368 55.131 55.300 0.333 0.000 0.876 273 M CB 1.779 34.512 32.600 0.222 0.000 1.728 273 M HN 0.314 nan 8.290 nan 0.000 0.458 274 L N 0.404 121.828 121.223 0.334 0.000 2.393 274 L HA 0.549 4.885 4.340 -0.006 0.000 0.260 274 L C -0.863 176.189 176.870 0.302 0.000 1.002 274 L CA -0.759 54.276 54.840 0.325 0.000 0.818 274 L CB 1.926 44.085 42.059 0.167 0.000 1.369 274 L HN 0.551 nan 8.230 nan 0.000 0.412 275 D N 0.716 121.284 120.400 0.280 0.000 2.443 275 D HA -0.039 4.597 4.640 -0.006 0.000 0.239 275 D C -0.832 175.619 176.300 0.252 0.000 1.136 275 D CA 0.226 54.357 54.000 0.219 0.000 0.879 275 D CB 1.079 41.975 40.800 0.159 0.000 1.195 275 D HN 0.355 nan 8.370 nan 0.000 0.443 276 W N 4.016 125.380 121.300 0.106 0.000 2.417 276 W HA 0.249 4.905 4.660 -0.007 0.000 0.317 276 W C -2.176 174.396 176.519 0.089 0.000 1.121 276 W CA -1.764 55.657 57.345 0.127 0.000 1.208 276 W CB 1.099 30.649 29.460 0.149 0.000 1.253 276 W HN 0.229 nan 8.180 nan 0.000 0.533 277 P HA 0.125 nan 4.420 nan 0.000 0.275 277 P C -0.446 176.516 177.300 -0.563 0.000 1.228 277 P CA -0.032 62.258 63.100 -1.350 0.000 0.786 277 P CB 1.410 32.472 31.700 -1.064 0.000 0.927 278 V N -0.612 119.006 119.914 -0.492 0.000 2.837 278 V HA 0.462 4.578 4.120 -0.006 0.000 0.310 278 V C 0.297 176.124 176.094 -0.445 0.000 1.059 278 V CA -1.092 61.014 62.300 -0.322 0.000 1.004 278 V CB 1.160 32.788 31.823 -0.326 0.000 1.045 278 V HN 0.520 nan 8.190 nan 0.000 0.465 279 N N 4.225 122.692 118.700 -0.388 0.000 2.405 279 N HA 0.324 5.060 4.740 -0.006 0.000 0.260 279 N C -1.258 173.884 175.510 -0.615 0.000 1.152 279 N CA -2.155 50.643 53.050 -0.421 0.000 0.948 279 N CB 1.188 39.510 38.487 -0.275 0.000 1.111 279 N HN 0.530 nan 8.380 nan 0.000 0.485 280 P HA -0.110 nan 4.420 nan 0.000 0.216 280 P C 0.250 177.172 177.300 -0.630 0.000 1.150 280 P CA 1.091 63.493 63.100 -1.162 0.000 0.837 280 P CB 0.447 31.145 31.700 -1.670 0.000 0.786 281 D N -0.400 119.738 120.400 -0.436 0.000 2.144 281 D HA -0.116 4.520 4.640 -0.006 0.000 0.199 281 D C 2.198 178.359 176.300 -0.231 0.000 0.984 281 D CA 1.112 54.949 54.000 -0.273 0.000 0.834 281 D CB -0.850 39.831 40.800 -0.199 0.000 0.955 281 D HN 0.136 nan 8.370 nan 0.000 0.465 282 S N 0.267 115.816 115.700 -0.252 0.000 2.356 282 S HA -0.117 4.349 4.470 -0.006 0.000 0.223 282 S C 2.130 176.630 174.600 -0.166 0.000 1.032 282 S CA 1.128 59.214 58.200 -0.190 0.000 1.005 282 S CB -0.232 62.852 63.200 -0.193 0.000 0.867 282 S HN 0.404 nan 8.310 nan 0.000 0.449 283 I N -1.025 119.399 120.570 -0.243 0.000 2.439 283 I HA 0.017 4.184 4.170 -0.006 0.000 0.251 283 I C 2.057 178.125 176.117 -0.081 0.000 1.139 283 I CA 1.070 62.280 61.300 -0.150 0.000 1.438 283 I CB -0.514 37.299 38.000 -0.312 0.000 1.085 283 I HN 0.221 nan 8.210 nan 0.000 0.427 284 I N 1.964 122.436 120.570 -0.163 0.000 2.133 284 I HA -0.217 3.949 4.170 -0.006 0.000 0.238 284 I C 2.360 178.426 176.117 -0.086 0.000 1.074 284 I CA 1.431 62.660 61.300 -0.118 0.000 1.342 284 I CB -0.665 37.247 38.000 -0.146 0.000 1.053 284 I HN 0.266 nan 8.210 nan 0.000 0.404 285 N N 1.210 119.852 118.700 -0.096 0.000 2.120 285 N HA -0.124 4.612 4.740 -0.006 0.000 0.188 285 N C 1.868 177.345 175.510 -0.056 0.000 1.024 285 N CA 1.643 54.649 53.050 -0.073 0.000 0.852 285 N CB -0.797 37.644 38.487 -0.078 0.000 1.003 285 N HN 0.427 nan 8.380 nan 0.000 0.424 286 G N 0.189 108.960 108.800 -0.048 0.000 2.559 286 G HA2 -0.191 3.765 3.960 -0.006 0.000 0.216 286 G HA3 -0.191 3.765 3.960 -0.006 0.000 0.216 286 G C 1.564 176.455 174.900 -0.015 0.000 1.126 286 G CA 1.130 46.216 45.100 -0.024 0.000 0.778 286 G HN 0.502 nan 8.290 nan 0.000 0.543 287 S N -0.410 115.278 115.700 -0.019 0.000 2.496 287 S HA 0.010 4.476 4.470 -0.006 0.000 0.224 287 S C 0.787 175.343 174.600 -0.073 0.000 0.996 287 S CA 0.005 58.183 58.200 -0.037 0.000 0.927 287 S CB -0.006 63.170 63.200 -0.039 0.000 0.774 287 S HN 0.246 nan 8.310 nan 0.000 0.524 288 D N 2.113 122.475 120.400 -0.063 0.000 2.458 288 D HA 0.081 4.717 4.640 -0.006 0.000 0.243 288 D C 0.470 176.729 176.300 -0.068 0.000 1.146 288 D CA 0.056 54.020 54.000 -0.062 0.000 0.877 288 D CB 0.546 41.318 40.800 -0.047 0.000 1.176 288 D HN 0.103 nan 8.370 nan 0.000 0.461 289 N N 3.206 121.863 118.700 -0.072 0.000 2.272 289 N HA -0.200 4.537 4.740 -0.006 0.000 0.185 289 N C 1.664 177.145 175.510 -0.049 0.000 1.014 289 N CA 0.791 53.795 53.050 -0.076 0.000 0.870 289 N CB -0.143 38.306 38.487 -0.063 0.000 0.975 289 N HN 0.648 nan 8.380 nan 0.000 0.433 290 K N 0.514 120.893 120.400 -0.036 0.000 2.152 290 K HA -0.087 4.229 4.320 -0.006 0.000 0.206 290 K C 1.714 178.300 176.600 -0.025 0.000 1.048 290 K CA 1.145 57.418 56.287 -0.023 0.000 0.933 290 K CB -0.116 32.373 32.500 -0.019 0.000 0.721 290 K HN 0.170 nan 8.250 nan 0.000 0.447 291 I N 0.901 121.449 120.570 -0.036 0.000 2.685 291 I HA -0.007 4.159 4.170 -0.006 0.000 0.251 291 I C 2.577 178.667 176.117 -0.045 0.000 1.102 291 I CA 0.594 61.872 61.300 -0.036 0.000 1.442 291 I CB -0.198 37.779 38.000 -0.037 0.000 1.194 291 I HN 0.229 nan 8.210 nan 0.000 0.448 292 A N 0.904 123.681 122.820 -0.071 0.000 2.024 292 A HA -0.113 4.204 4.320 -0.006 0.000 0.220 292 A C 2.067 179.577 177.584 -0.123 0.000 1.164 292 A CA 1.429 53.397 52.037 -0.116 0.000 0.643 292 A CB -0.659 18.227 19.000 -0.190 0.000 0.806 292 A HN 0.447 nan 8.150 nan 0.000 0.451 293 L N -1.181 119.995 121.223 -0.078 0.000 2.640 293 L HA 0.290 4.627 4.340 -0.006 0.000 0.230 293 L C 1.013 177.900 176.870 0.029 0.000 1.123 293 L CA -0.110 54.720 54.840 -0.016 0.000 0.900 293 L CB -0.206 41.850 42.059 -0.004 0.000 1.146 293 L HN 0.359 nan 8.230 nan 0.000 0.484 294 A N 0.694 123.520 122.820 0.010 0.000 2.316 294 A HA 0.704 5.021 4.320 -0.006 0.000 0.284 294 A C 0.416 178.002 177.584 0.003 0.000 1.115 294 A CA -0.263 51.787 52.037 0.021 0.000 0.812 294 A CB 0.612 19.615 19.000 0.005 0.000 1.064 294 A HN 0.188 nan 8.150 nan 0.000 0.489 295 A N 2.216 125.036 122.820 -0.001 0.000 2.477 295 A HA 0.560 4.876 4.320 -0.006 0.000 0.246 295 A C 0.378 177.861 177.584 -0.169 0.000 1.078 295 A CA 0.019 51.980 52.037 -0.127 0.000 0.770 295 A CB 0.100 18.944 19.000 -0.261 0.000 1.011 295 A HN 0.749 nan 8.150 nan 0.000 0.494 296 R N 1.862 122.240 120.500 -0.203 0.000 2.651 296 R HA 0.440 4.777 4.340 -0.006 0.000 0.278 296 R C -3.209 172.968 176.300 -0.205 0.000 1.010 296 R CA -1.963 54.039 56.100 -0.163 0.000 0.896 296 R CB 1.796 32.043 30.300 -0.088 0.000 1.211 296 R HN 0.426 nan 8.270 nan 0.000 0.456 297 P HA 0.081 nan 4.420 nan 0.000 0.271 297 P C -0.262 176.984 177.300 -0.090 0.000 1.216 297 P CA -0.383 62.621 63.100 -0.159 0.000 0.776 297 P CB 0.677 32.311 31.700 -0.110 0.000 0.881 298 V N 0.289 120.154 119.914 -0.081 0.000 2.581 298 V HA 0.561 4.678 4.120 -0.006 0.000 0.303 298 V C -0.169 176.035 176.094 0.183 0.000 1.041 298 V CA -0.917 61.408 62.300 0.042 0.000 0.907 298 V CB 1.839 33.628 31.823 -0.057 0.000 0.994 298 V HN 0.276 nan 8.190 nan 0.000 0.442 299 K N 2.745 123.296 120.400 0.252 0.000 2.185 299 K HA 0.758 5.074 4.320 -0.006 0.000 0.269 299 K C 0.034 176.871 176.600 0.395 0.000 0.987 299 K CA -0.374 56.074 56.287 0.268 0.000 0.865 299 K CB 2.042 34.635 32.500 0.155 0.000 1.090 299 K HN 1.048 nan 8.250 nan 0.000 0.450 300 A N 3.894 126.914 122.820 0.333 0.000 2.440 300 A HA 0.256 4.572 4.320 -0.006 0.000 0.251 300 A C 0.063 177.629 177.584 -0.030 0.000 1.089 300 A CA -0.263 51.787 52.037 0.022 0.000 0.779 300 A CB -0.136 18.833 19.000 -0.051 0.000 1.022 300 A HN 0.718 nan 8.150 nan 0.000 0.492 301 I N 2.599 123.082 120.570 -0.145 0.000 2.291 301 I HA 0.227 4.393 4.170 -0.006 0.000 0.290 301 I C -0.237 175.797 176.117 -0.139 0.000 1.050 301 I CA 0.059 61.306 61.300 -0.088 0.000 1.245 301 I CB 1.050 39.015 38.000 -0.059 0.000 1.405 301 I HN 0.506 nan 8.210 nan 0.000 0.478 302 T N 6.456 120.959 114.554 -0.084 0.000 2.977 302 T HA 0.403 4.750 4.350 -0.006 0.000 0.346 302 T C -1.697 172.971 174.700 -0.054 0.000 1.140 302 T CA -0.944 61.111 62.100 -0.075 0.000 1.040 302 T CB 0.825 69.666 68.868 -0.044 0.000 1.046 302 T HN 0.474 nan 8.240 nan 0.000 0.494 303 P HA 0.533 nan 4.420 nan 0.000 0.278 303 P C -3.024 174.197 177.300 -0.133 0.000 1.266 303 P CA -2.050 60.998 63.100 -0.087 0.000 0.807 303 P CB -0.056 31.605 31.700 -0.063 0.000 1.094 304 P HA 0.062 nan 4.420 nan 0.000 0.265 304 P C -0.351 176.789 177.300 -0.267 0.000 1.193 304 P CA 0.354 63.263 63.100 -0.318 0.000 0.765 304 P CB -0.092 31.266 31.700 -0.571 0.000 0.823 305 T N 5.829 120.225 114.554 -0.264 0.000 2.799 305 T HA 0.209 4.555 4.350 -0.006 0.000 0.296 305 T C -2.103 172.458 174.700 -0.232 0.000 0.947 305 T CA -0.980 60.989 62.100 -0.218 0.000 1.141 305 T CB -0.345 68.386 68.868 -0.228 0.000 0.891 305 T HN 0.279 nan 8.240 nan 0.000 0.533 306 P HA 0.197 nan 4.420 nan 0.000 0.269 306 P C -0.310 176.913 177.300 -0.128 0.000 1.215 306 P CA -0.480 62.536 63.100 -0.139 0.000 0.780 306 P CB 0.277 31.919 31.700 -0.096 0.000 0.898 307 A N 2.622 125.380 122.820 -0.103 0.000 2.600 307 A HA -0.020 4.296 4.320 -0.006 0.000 0.253 307 A C 0.219 177.751 177.584 -0.087 0.000 0.997 307 A CA 0.394 52.379 52.037 -0.087 0.000 0.820 307 A CB -0.902 18.059 19.000 -0.065 0.000 0.888 307 A HN 0.371 nan 8.150 nan 0.000 0.508 308 V N 6.338 126.196 119.914 -0.093 0.000 2.383 308 V HA 0.162 4.278 4.120 -0.006 0.000 0.275 308 V C 1.537 177.602 176.094 -0.049 0.000 1.036 308 V CA -0.577 61.678 62.300 -0.075 0.000 0.889 308 V CB 1.117 32.884 31.823 -0.093 0.000 0.985 308 V HN 1.032 nan 8.190 nan 0.000 0.459 309 R N 3.680 124.157 120.500 -0.038 0.000 2.096 309 R HA -0.040 4.296 4.340 -0.006 0.000 0.235 309 R C 1.296 177.590 176.300 -0.010 0.000 1.127 309 R CA 1.329 57.408 56.100 -0.035 0.000 0.968 309 R CB -0.234 30.045 30.300 -0.035 0.000 0.861 309 R HN 0.720 nan 8.270 nan 0.000 0.440 310 A N 1.973 124.817 122.820 0.039 0.000 3.063 310 A HA 0.262 4.579 4.320 -0.006 0.000 0.263 310 A C -0.429 177.266 177.584 0.184 0.000 1.736 310 A CA 0.038 52.158 52.037 0.138 0.000 1.408 310 A CB -0.051 19.055 19.000 0.177 0.000 1.108 310 A HN 0.052 nan 8.150 nan 0.000 0.621 311 S N 0.557 116.332 115.700 0.125 0.000 2.570 311 S HA 0.515 4.981 4.470 -0.006 0.000 0.286 311 S C -0.916 173.778 174.600 0.156 0.000 1.099 311 S CA -0.591 57.699 58.200 0.150 0.000 0.913 311 S CB 1.189 64.400 63.200 0.018 0.000 1.085 311 S HN 0.692 nan 8.310 nan 0.000 0.480 312 W N 3.834 125.170 121.300 0.059 0.000 2.342 312 W HA 0.540 5.196 4.660 -0.007 0.000 0.310 312 W C -1.744 174.648 176.519 -0.211 0.000 1.128 312 W CA -0.469 56.845 57.345 -0.051 0.000 1.322 312 W CB 0.588 30.115 29.460 0.111 0.000 1.251 312 W HN 0.336 nan 8.180 nan 0.000 0.439 313 V N 7.478 126.985 119.914 -0.678 0.000 2.398 313 V HA 0.399 4.515 4.120 -0.006 0.000 0.286 313 V C -0.077 175.608 176.094 -0.681 0.000 1.026 313 V CA -0.388 61.462 62.300 -0.750 0.000 0.868 313 V CB 1.295 32.210 31.823 -1.512 0.000 0.982 313 V HN 0.659 nan 8.190 nan 0.000 0.443 314 H N 2.441 121.425 119.070 -0.143 0.000 2.990 314 H HA 0.906 5.459 4.556 -0.006 0.000 0.336 314 H C -1.225 174.343 175.328 0.400 0.000 1.306 314 H CA -1.282 54.805 56.048 0.066 0.000 1.118 314 H CB 2.300 32.151 29.762 0.148 0.000 1.856 314 H HN 0.445 nan 8.280 nan 0.000 0.538 315 K N 1.231 121.745 120.400 0.190 0.000 2.561 315 K HA 0.263 4.579 4.320 -0.006 0.000 0.254 315 K C -1.249 175.470 176.600 0.197 0.000 0.942 315 K CA -0.161 56.182 56.287 0.094 0.000 0.818 315 K CB 2.145 34.681 32.500 0.061 0.000 1.306 315 K HN 0.912 nan 8.250 nan 0.000 0.435 316 T N -0.111 114.572 114.554 0.215 0.000 2.899 316 T HA 0.846 5.192 4.350 -0.006 0.000 0.284 316 T C 0.327 175.123 174.700 0.161 0.000 1.004 316 T CA -0.411 61.850 62.100 0.268 0.000 1.043 316 T CB 1.532 70.465 68.868 0.110 0.000 1.013 316 T HN 0.626 nan 8.240 nan 0.000 0.518 317 G N -0.613 108.283 108.800 0.160 0.000 2.733 317 G HA2 0.745 4.701 3.960 -0.006 0.000 0.297 317 G HA3 0.745 4.701 3.960 -0.006 0.000 0.297 317 G C -1.490 173.494 174.900 0.141 0.000 1.422 317 G CA -0.556 44.638 45.100 0.156 0.000 0.942 317 G HN 1.134 nan 8.290 nan 0.000 0.510 318 A N 0.307 123.211 122.820 0.140 0.000 2.587 318 A HA 0.998 5.314 4.320 -0.006 0.000 0.293 318 A C 0.021 177.695 177.584 0.150 0.000 1.087 318 A CA 0.111 52.234 52.037 0.144 0.000 0.692 318 A CB 1.742 20.787 19.000 0.075 0.000 1.291 318 A HN 1.925 nan 8.150 nan 0.000 0.407 319 T N -2.568 112.109 114.554 0.204 0.000 2.693 319 T HA 0.626 4.972 4.350 -0.006 0.000 0.278 319 T C 1.348 176.152 174.700 0.174 0.000 0.994 319 T CA 0.218 62.420 62.100 0.171 0.000 1.033 319 T CB 0.846 69.869 68.868 0.258 0.000 1.342 319 T HN 1.636 nan 8.240 nan 0.000 0.538 320 G N -0.057 108.834 108.800 0.151 0.000 2.469 320 G HA2 0.110 4.066 3.960 -0.006 0.000 0.219 320 G HA3 0.110 4.066 3.960 -0.006 0.000 0.219 320 G C 1.166 176.155 174.900 0.150 0.000 1.150 320 G CA 0.823 45.998 45.100 0.126 0.000 0.763 320 G HN 1.247 nan 8.290 nan 0.000 0.561 321 G N -1.519 107.415 108.800 0.223 0.000 3.377 321 G HA2 0.485 4.441 3.960 -0.006 0.000 0.257 321 G HA3 0.485 4.441 3.960 -0.006 0.000 0.257 321 G C -0.412 174.451 174.900 -0.062 0.000 1.038 321 G CA -0.476 44.675 45.100 0.085 0.000 0.809 321 G HN 0.195 nan 8.290 nan 0.000 0.526 322 F N -0.313 119.767 119.950 0.216 0.000 2.588 322 F HA 0.712 5.235 4.527 -0.006 0.000 0.314 322 F C 0.324 176.254 175.800 0.217 0.000 1.069 322 F CA -1.121 57.042 58.000 0.271 0.000 0.931 322 F CB 2.571 41.754 39.000 0.305 0.000 1.260 322 F HN -0.001 nan 8.300 nan 0.000 0.465 323 G N 0.864 109.917 108.800 0.421 0.000 2.737 323 G HA2 0.552 4.509 3.960 -0.006 0.000 0.290 323 G HA3 0.552 4.509 3.960 -0.006 0.000 0.290 323 G C -1.495 173.552 174.900 0.246 0.000 1.482 323 G CA -0.691 44.542 45.100 0.221 0.000 1.017 323 G HN 0.723 nan 8.290 nan 0.000 0.529 324 S N 0.932 116.758 115.700 0.210 0.000 2.638 324 S HA 0.869 5.336 4.470 -0.006 0.000 0.302 324 S C -1.383 173.394 174.600 0.296 0.000 1.096 324 S CA -1.056 57.289 58.200 0.241 0.000 0.953 324 S CB 2.490 65.831 63.200 0.236 0.000 1.107 324 S HN 1.008 nan 8.310 nan 0.000 0.503 325 Y N -0.174 120.220 120.300 0.157 0.000 2.480 325 Y HA 0.582 5.128 4.550 -0.006 0.000 0.329 325 Y C -2.001 174.038 175.900 0.232 0.000 1.127 325 Y CA -0.904 57.305 58.100 0.182 0.000 1.037 325 Y CB 1.448 40.015 38.460 0.178 0.000 1.320 325 Y HN 0.758 nan 8.280 nan 0.000 0.446 326 V N 4.456 124.182 119.914 -0.312 0.000 2.709 326 V HA 0.983 5.099 4.120 -0.006 0.000 0.308 326 V C -0.796 175.012 176.094 -0.476 0.000 1.062 326 V CA -0.310 61.890 62.300 -0.168 0.000 0.901 326 V CB 1.494 33.476 31.823 0.266 0.000 1.003 326 V HN 1.000 nan 8.190 nan 0.000 0.425 327 A N 4.671 127.262 122.820 -0.381 0.000 2.520 327 A HA 1.017 5.334 4.320 -0.006 0.000 0.298 327 A C -1.265 176.029 177.584 -0.484 0.000 1.051 327 A CA -0.503 51.179 52.037 -0.592 0.000 0.690 327 A CB 1.716 20.276 19.000 -0.733 0.000 1.281 327 A HN 1.398 nan 8.150 nan 0.000 0.402 328 F N -0.479 119.025 119.950 -0.744 0.000 2.668 328 F HA 0.842 5.365 4.527 -0.007 0.000 0.309 328 F C -1.377 174.061 175.800 -0.603 0.000 1.117 328 F CA -1.244 56.392 58.000 -0.608 0.000 0.951 328 F CB 1.361 40.068 39.000 -0.489 0.000 1.323 328 F HN 0.311 nan 8.300 nan 0.000 0.451 329 I N 2.531 122.921 120.570 -0.299 0.000 2.466 329 I HA 0.318 4.484 4.170 -0.006 0.000 0.279 329 I C -2.167 173.837 176.117 -0.189 0.000 1.033 329 I CA -1.877 59.214 61.300 -0.348 0.000 1.123 329 I CB 1.891 39.526 38.000 -0.608 0.000 1.237 329 I HN 0.393 nan 8.210 nan 0.000 0.460 330 P HA -0.193 nan 4.420 nan 0.000 0.216 330 P C 1.398 178.628 177.300 -0.117 0.000 1.150 330 P CA 1.145 64.199 63.100 -0.077 0.000 0.837 330 P CB 0.332 32.001 31.700 -0.052 0.000 0.786 331 E N 0.011 120.138 120.200 -0.122 0.000 2.153 331 E HA -0.194 4.152 4.350 -0.006 0.000 0.194 331 E C 1.220 177.744 176.600 -0.126 0.000 0.988 331 E CA 1.003 57.344 56.400 -0.099 0.000 0.811 331 E CB -0.048 29.619 29.700 -0.055 0.000 0.746 331 E HN 0.092 nan 8.360 nan 0.000 0.466 332 K N 0.190 120.473 120.400 -0.194 0.000 2.374 332 K HA 0.049 4.366 4.320 -0.006 0.000 0.196 332 K C -0.153 176.338 176.600 -0.181 0.000 1.023 332 K CA 0.139 56.312 56.287 -0.190 0.000 1.103 332 K CB 0.593 32.935 32.500 -0.264 0.000 0.848 332 K HN 0.147 nan 8.250 nan 0.000 0.528 333 E N 0.758 120.855 120.200 -0.172 0.000 2.389 333 E HA -0.224 4.122 4.350 -0.006 0.000 0.243 333 E C -0.904 175.601 176.600 -0.159 0.000 1.154 333 E CA 0.279 56.578 56.400 -0.168 0.000 0.723 333 E CB -1.249 28.348 29.700 -0.171 0.000 1.261 333 E HN 0.043 nan 8.360 nan 0.000 0.390 334 L N -0.272 120.860 121.223 -0.152 0.000 2.408 334 L HA 0.788 5.125 4.340 -0.006 0.000 0.268 334 L C 0.017 176.822 176.870 -0.109 0.000 0.986 334 L CA 0.208 54.983 54.840 -0.109 0.000 0.820 334 L CB 2.067 44.045 42.059 -0.134 0.000 1.303 334 L HN 0.067 nan 8.230 nan 0.000 0.411 335 G N 4.079 112.847 108.800 -0.054 0.000 2.677 335 G HA2 0.623 4.579 3.960 -0.006 0.000 0.291 335 G HA3 0.623 4.579 3.960 -0.006 0.000 0.291 335 G C -2.212 172.691 174.900 0.004 0.000 1.435 335 G CA -0.478 44.592 45.100 -0.051 0.000 0.826 335 G HN 0.747 nan 8.290 nan 0.000 0.491 336 I N 0.006 120.582 120.570 0.009 0.000 2.802 336 I HA 0.672 4.838 4.170 -0.006 0.000 0.298 336 I C -1.227 174.951 176.117 0.101 0.000 1.176 336 I CA -1.070 60.280 61.300 0.084 0.000 1.025 336 I CB 2.370 40.445 38.000 0.124 0.000 1.243 336 I HN 0.337 nan 8.210 nan 0.000 0.424 337 V N 7.368 127.378 119.914 0.160 0.000 2.487 337 V HA 0.493 4.609 4.120 -0.006 0.000 0.298 337 V C -0.411 175.810 176.094 0.211 0.000 1.028 337 V CA -0.427 61.984 62.300 0.185 0.000 0.860 337 V CB 1.720 33.667 31.823 0.207 0.000 0.991 337 V HN 0.640 nan 8.190 nan 0.000 0.427 338 M N 6.276 126.013 119.600 0.228 0.000 2.134 338 M HA 0.586 5.062 4.480 -0.006 0.000 0.310 338 M C -1.231 175.163 176.300 0.156 0.000 0.966 338 M CA -0.139 55.293 55.300 0.220 0.000 0.922 338 M CB 1.695 34.473 32.600 0.296 0.000 1.537 338 M HN 0.385 nan 8.290 nan 0.000 0.424 339 L N 3.067 124.283 121.223 -0.012 0.000 2.325 339 L HA 0.948 5.284 4.340 -0.006 0.000 0.281 339 L C -0.412 176.265 176.870 -0.321 0.000 1.004 339 L CA -0.684 53.998 54.840 -0.264 0.000 0.823 339 L CB 1.686 43.296 42.059 -0.749 0.000 1.236 339 L HN 0.791 nan 8.230 nan 0.000 0.415 340 A N 2.093 124.980 122.820 0.111 0.000 2.475 340 A HA 0.585 4.901 4.320 -0.006 0.000 0.301 340 A C -0.362 177.553 177.584 0.551 0.000 1.059 340 A CA -0.754 51.488 52.037 0.342 0.000 0.710 340 A CB 1.319 20.531 19.000 0.353 0.000 1.288 340 A HN 0.747 nan 8.150 nan 0.000 0.408 341 N N 1.001 119.965 118.700 0.441 0.000 2.455 341 N HA 0.171 4.908 4.740 -0.006 0.000 0.258 341 N C -0.455 175.036 175.510 -0.031 0.000 1.158 341 N CA -0.055 52.939 53.050 -0.093 0.000 0.893 341 N CB 0.234 38.646 38.487 -0.126 0.000 1.173 341 N HN 0.571 nan 8.380 nan 0.000 0.503 342 K N 0.102 120.583 120.400 0.134 0.000 2.498 342 K HA 0.255 4.571 4.320 -0.006 0.000 0.254 342 K C -1.510 175.267 176.600 0.295 0.000 0.933 342 K CA -0.742 55.649 56.287 0.173 0.000 0.806 342 K CB 1.367 33.969 32.500 0.170 0.000 1.301 342 K HN -0.024 nan 8.250 nan 0.000 0.432 343 N N 3.708 122.539 118.700 0.219 0.000 2.448 343 N HA 0.110 4.846 4.740 -0.006 0.000 0.250 343 N C -1.444 174.183 175.510 0.195 0.000 1.136 343 N CA -0.072 53.088 53.050 0.184 0.000 0.953 343 N CB -0.082 38.482 38.487 0.128 0.000 1.251 343 N HN 0.444 nan 8.380 nan 0.000 0.502 344 Y N 1.393 121.732 120.300 0.066 0.000 2.567 344 Y HA 0.781 5.326 4.550 -0.008 0.000 0.333 344 Y C -2.456 173.461 175.900 0.029 0.000 1.106 344 Y CA -3.117 55.007 58.100 0.040 0.000 1.157 344 Y CB -0.086 38.393 38.460 0.031 0.000 1.277 344 Y HN 0.279 nan 8.280 nan 0.000 0.490 345 P HA 0.022 nan 4.420 nan 0.000 0.265 345 P C 0.067 177.261 177.300 -0.176 0.000 1.193 345 P CA 0.201 63.268 63.100 -0.055 0.000 0.765 345 P CB 0.715 32.428 31.700 0.021 0.000 0.823 346 N N 4.347 122.938 118.700 -0.181 0.000 2.060 346 N HA -0.158 4.578 4.740 -0.006 0.000 0.195 346 N C -0.899 174.511 175.510 -0.167 0.000 1.028 346 N CA 1.955 54.884 53.050 -0.201 0.000 0.861 346 N CB -1.892 36.507 38.487 -0.148 0.000 1.029 346 N HN 0.457 nan 8.380 nan 0.000 0.428 347 P HA -0.039 nan 4.420 nan 0.000 0.219 347 P C 1.030 178.310 177.300 -0.034 0.000 1.146 347 P CA 1.303 64.361 63.100 -0.070 0.000 0.808 347 P CB -0.065 31.607 31.700 -0.046 0.000 0.779 348 A N -0.070 122.757 122.820 0.012 0.000 1.969 348 A HA -0.193 4.123 4.320 -0.006 0.000 0.218 348 A C 2.191 179.855 177.584 0.134 0.000 1.169 348 A CA 1.291 53.392 52.037 0.106 0.000 0.635 348 A CB -0.858 18.278 19.000 0.227 0.000 0.810 348 A HN 0.113 nan 8.150 nan 0.000 0.445 349 R N -0.569 119.956 120.500 0.042 0.000 2.061 349 R HA -0.060 4.276 4.340 -0.006 0.000 0.230 349 R C 2.017 178.252 176.300 -0.109 0.000 1.140 349 R CA 1.499 57.599 56.100 -0.000 0.000 0.940 349 R CB -0.807 29.370 30.300 -0.206 0.000 0.839 349 R HN 0.338 nan 8.270 nan 0.000 0.429 350 V N 1.991 121.716 119.914 -0.315 0.000 2.287 350 V HA -0.281 3.835 4.120 -0.006 0.000 0.248 350 V C 2.025 178.183 176.094 0.106 0.000 1.053 350 V CA 2.231 64.411 62.300 -0.200 0.000 1.027 350 V CB -0.696 31.020 31.823 -0.177 0.000 0.646 350 V HN 0.360 nan 8.190 nan 0.000 0.447 351 D N 0.681 121.120 120.400 0.065 0.000 2.103 351 D HA -0.225 4.411 4.640 -0.006 0.000 0.190 351 D C 2.102 178.532 176.300 0.217 0.000 0.997 351 D CA 2.062 56.140 54.000 0.129 0.000 0.833 351 D CB -0.269 40.574 40.800 0.072 0.000 0.961 351 D HN 0.364 nan 8.370 nan 0.000 0.447 352 A N 0.467 123.388 122.820 0.169 0.000 1.883 352 A HA 0.013 4.329 4.320 -0.006 0.000 0.217 352 A C 2.457 180.175 177.584 0.223 0.000 1.186 352 A CA 2.652 54.785 52.037 0.160 0.000 0.624 352 A CB -1.319 17.747 19.000 0.111 0.000 0.822 352 A HN 0.392 nan 8.150 nan 0.000 0.444 353 A N -1.101 121.910 122.820 0.319 0.000 1.908 353 A HA -0.230 4.086 4.320 -0.006 0.000 0.218 353 A C 2.132 180.018 177.584 0.503 0.000 1.181 353 A CA 1.548 53.849 52.037 0.441 0.000 0.627 353 A CB -1.014 18.416 19.000 0.716 0.000 0.818 353 A HN 0.906 nan 8.150 nan 0.000 0.445 354 W N 0.592 122.118 121.300 0.377 0.000 2.358 354 W HA -0.198 4.458 4.660 -0.007 0.000 0.303 354 W C 1.833 178.484 176.519 0.219 0.000 1.208 354 W CA 2.005 59.539 57.345 0.315 0.000 1.274 354 W CB -0.267 29.253 29.460 0.100 0.000 1.138 354 W HN 0.396 nan 8.180 nan 0.000 0.515 355 Q N 0.764 120.648 119.800 0.141 0.000 2.096 355 Q HA -0.198 4.139 4.340 -0.006 0.000 0.204 355 Q C 2.289 178.251 176.000 -0.064 0.000 0.982 355 Q CA 2.055 57.857 55.803 -0.001 0.000 0.850 355 Q CB -0.994 27.801 28.738 0.096 0.000 0.901 355 Q HN 0.488 nan 8.270 nan 0.000 0.422 356 I N 0.268 120.847 120.570 0.015 0.000 2.163 356 I HA -0.259 3.907 4.170 -0.006 0.000 0.240 356 I C 2.342 178.444 176.117 -0.025 0.000 1.081 356 I CA 0.946 62.245 61.300 -0.001 0.000 1.353 356 I CB -0.331 37.691 38.000 0.035 0.000 1.054 356 I HN 0.126 nan 8.210 nan 0.000 0.407 357 L N 0.387 121.619 121.223 0.014 0.000 2.093 357 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 357 L C 2.317 179.127 176.870 -0.099 0.000 1.085 357 L CA 1.464 56.308 54.840 0.007 0.000 0.755 357 L CB -0.791 41.344 42.059 0.127 0.000 0.904 357 L HN 0.351 nan 8.230 nan 0.000 0.435 358 N N 0.493 118.995 118.700 -0.331 0.000 2.166 358 N HA -0.163 4.573 4.740 -0.006 0.000 0.186 358 N C 1.756 177.157 175.510 -0.182 0.000 1.019 358 N CA 1.498 54.284 53.050 -0.440 0.000 0.856 358 N CB 0.015 37.881 38.487 -1.034 0.000 0.993 358 N HN 0.274 nan 8.380 nan 0.000 0.426 359 A N -0.039 122.695 122.820 -0.142 0.000 1.969 359 A HA 0.026 4.342 4.320 -0.006 0.000 0.218 359 A C 2.021 179.584 177.584 -0.034 0.000 1.169 359 A CA 0.861 52.855 52.037 -0.071 0.000 0.635 359 A CB -0.456 18.505 19.000 -0.065 0.000 0.810 359 A HN 0.363 nan 8.150 nan 0.000 0.445 360 L N -0.500 120.710 121.223 -0.022 0.000 2.567 360 L HA 0.051 4.387 4.340 -0.006 0.000 0.225 360 L C 1.637 178.584 176.870 0.129 0.000 1.119 360 L CA -0.160 54.704 54.840 0.041 0.000 0.871 360 L CB -0.169 41.914 42.059 0.041 0.000 1.036 360 L HN 0.538 nan 8.230 nan 0.000 0.459 361 Q N 0.000 119.841 119.800 0.069 0.000 2.315 361 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 361 Q CA 0.000 55.850 55.803 0.079 0.000 1.022 361 Q CB 0.000 28.806 28.738 0.113 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481