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 3gsg_1_B 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 -0.226 0.000 1.274 4 A CA 0.000 51.932 52.037 -0.175 0.000 0.836 4 A CB 0.000 18.907 19.000 -0.154 0.000 0.831 5 P HA 0.041 nan 4.420 nan 0.000 0.265 5 P C 0.936 178.101 177.300 -0.224 0.000 1.187 5 P CA -0.033 62.899 63.100 -0.279 0.000 0.766 5 P CB 0.662 32.124 31.700 -0.396 0.000 0.820 6 Q N 2.945 122.663 119.800 -0.135 0.000 2.077 6 Q HA -0.286 4.052 4.340 -0.003 0.000 0.206 6 Q C 1.752 177.693 176.000 -0.098 0.000 0.989 6 Q CA 2.053 57.804 55.803 -0.086 0.000 0.853 6 Q CB -0.187 28.518 28.738 -0.055 0.000 0.907 6 Q HN 0.573 nan 8.270 nan 0.000 0.418 7 Q N 0.013 119.731 119.800 -0.137 0.000 2.135 7 Q HA -0.169 4.168 4.340 -0.003 0.000 0.204 7 Q C 2.152 178.058 176.000 -0.157 0.000 0.981 7 Q CA 1.647 57.370 55.803 -0.133 0.000 0.856 7 Q CB -0.805 27.849 28.738 -0.141 0.000 0.902 7 Q HN 0.542 nan 8.270 nan 0.000 0.425 8 I N 1.701 122.127 120.570 -0.240 0.000 2.163 8 I HA -0.249 3.919 4.170 -0.003 0.000 0.240 8 I C 2.202 178.260 176.117 -0.099 0.000 1.081 8 I CA 1.246 62.422 61.300 -0.206 0.000 1.353 8 I CB -0.574 37.240 38.000 -0.310 0.000 1.054 8 I HN 0.172 nan 8.210 nan 0.000 0.407 9 N N 0.881 119.574 118.700 -0.013 0.000 2.104 9 N HA -0.247 4.491 4.740 -0.003 0.000 0.190 9 N C 1.534 177.064 175.510 0.034 0.000 1.024 9 N CA 1.933 55.032 53.050 0.082 0.000 0.853 9 N CB -0.582 37.969 38.487 0.106 0.000 1.008 9 N HN 0.403 nan 8.380 nan 0.000 0.424 10 D N 0.601 121.008 120.400 0.012 0.000 2.087 10 D HA -0.122 4.516 4.640 -0.003 0.000 0.192 10 D C 1.883 178.195 176.300 0.021 0.000 0.993 10 D CA 0.692 54.713 54.000 0.035 0.000 0.828 10 D CB -0.209 40.594 40.800 0.006 0.000 0.968 10 D HN 0.092 nan 8.370 nan 0.000 0.448 11 I N -0.243 120.309 120.570 -0.030 0.000 2.394 11 I HA -0.138 4.030 4.170 -0.003 0.000 0.251 11 I C 2.060 178.148 176.117 -0.048 0.000 1.136 11 I CA 0.799 62.076 61.300 -0.039 0.000 1.425 11 I CB -0.175 37.794 38.000 -0.052 0.000 1.079 11 I HN 0.001 nan 8.210 nan 0.000 0.425 12 V N -0.011 119.839 119.914 -0.108 0.000 2.307 12 V HA -0.288 3.830 4.120 -0.003 0.000 0.245 12 V C 2.522 178.639 176.094 0.038 0.000 1.045 12 V CA 2.145 64.352 62.300 -0.156 0.000 1.024 12 V CB -1.042 30.414 31.823 -0.612 0.000 0.651 12 V HN 0.519 nan 8.190 nan 0.000 0.449 13 H N 0.862 119.928 119.070 -0.006 0.000 2.353 13 H HA -0.068 4.486 4.556 -0.004 0.000 0.300 13 H C 2.420 177.783 175.328 0.058 0.000 1.090 13 H CA 1.808 57.923 56.048 0.111 0.000 1.327 13 H CB -0.078 29.746 29.762 0.103 0.000 1.383 13 H HN 0.247 nan 8.280 nan 0.000 0.508 14 R N -0.999 119.469 120.500 -0.053 0.000 2.148 14 R HA -0.047 4.290 4.340 -0.003 0.000 0.227 14 R C 1.704 177.948 176.300 -0.093 0.000 1.103 14 R CA 1.613 57.642 56.100 -0.118 0.000 0.983 14 R CB 0.072 30.339 30.300 -0.056 0.000 0.874 14 R HN 0.367 nan 8.270 nan 0.000 0.451 15 T N 0.606 115.124 114.554 -0.059 0.000 2.980 15 T HA 0.100 4.447 4.350 -0.003 0.000 0.239 15 T C 1.803 176.449 174.700 -0.091 0.000 1.011 15 T CA 0.276 62.347 62.100 -0.049 0.000 1.171 15 T CB 0.161 69.021 68.868 -0.013 0.000 0.873 15 T HN -0.045 nan 8.240 nan 0.000 0.431 16 I N 2.121 122.616 120.570 -0.124 0.000 2.333 16 I HA -0.050 4.118 4.170 -0.003 0.000 0.246 16 I C 2.596 178.442 176.117 -0.452 0.000 1.106 16 I CA 1.288 62.407 61.300 -0.303 0.000 1.411 16 I CB -1.859 35.879 38.000 -0.437 0.000 1.082 16 I HN 0.247 nan 8.210 nan 0.000 0.420 17 T N 2.378 116.765 114.554 -0.278 0.000 2.607 17 T HA -0.112 4.236 4.350 -0.003 0.000 0.267 17 T C -0.225 174.354 174.700 -0.203 0.000 1.049 17 T CA 1.832 63.810 62.100 -0.203 0.000 1.162 17 T CB -1.480 67.471 68.868 0.138 0.000 0.863 17 T HN 0.221 nan 8.240 nan 0.000 0.424 18 P HA -0.001 nan 4.420 nan 0.000 0.218 18 P C 1.652 178.866 177.300 -0.143 0.000 1.149 18 P CA 0.483 63.505 63.100 -0.131 0.000 0.817 18 P CB -0.192 31.444 31.700 -0.106 0.000 0.785 19 L N -0.542 120.577 121.223 -0.174 0.000 2.012 19 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 19 L C 2.171 178.887 176.870 -0.257 0.000 1.073 19 L CA 1.879 56.608 54.840 -0.184 0.000 0.748 19 L CB -1.168 40.783 42.059 -0.179 0.000 0.891 19 L HN -0.142 nan 8.230 nan 0.000 0.431 20 I N -0.367 120.006 120.570 -0.328 0.000 2.208 20 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 20 I C 2.476 178.472 176.117 -0.202 0.000 1.097 20 I CA 1.258 62.367 61.300 -0.320 0.000 1.363 20 I CB -0.486 37.279 38.000 -0.391 0.000 1.051 20 I HN 0.356 nan 8.210 nan 0.000 0.413 21 E N 0.543 120.649 120.200 -0.157 0.000 2.047 21 E HA -0.242 4.106 4.350 -0.003 0.000 0.191 21 E C 2.170 178.717 176.600 -0.087 0.000 0.987 21 E CA 1.232 57.574 56.400 -0.098 0.000 0.799 21 E CB -0.395 29.262 29.700 -0.071 0.000 0.752 21 E HN 0.591 nan 8.360 nan 0.000 0.449 22 Q N 0.140 119.884 119.800 -0.093 0.000 2.096 22 Q HA -0.140 4.198 4.340 -0.003 0.000 0.204 22 Q C 1.892 177.852 176.000 -0.066 0.000 0.982 22 Q CA 1.167 56.929 55.803 -0.068 0.000 0.850 22 Q CB 0.099 28.801 28.738 -0.060 0.000 0.901 22 Q HN 0.173 nan 8.270 nan 0.000 0.422 23 Q N -0.147 119.586 119.800 -0.112 0.000 2.282 23 Q HA 0.091 4.429 4.340 -0.003 0.000 0.206 23 Q C -0.448 175.495 176.000 -0.095 0.000 0.878 23 Q CA 0.148 55.887 55.803 -0.107 0.000 0.944 23 Q CB 0.814 29.408 28.738 -0.241 0.000 1.100 23 Q HN 0.267 nan 8.270 nan 0.000 0.509 24 K N 0.925 121.266 120.400 -0.098 0.000 3.244 24 K HA -0.170 4.148 4.320 -0.003 0.000 0.270 24 K C -0.615 175.936 176.600 -0.081 0.000 1.016 24 K CA 0.264 56.507 56.287 -0.074 0.000 0.754 24 K CB -1.957 30.518 32.500 -0.042 0.000 1.326 24 K HN 0.243 nan 8.250 nan 0.000 0.465 25 I N 0.964 121.460 120.570 -0.124 0.000 2.352 25 I HA 0.066 4.234 4.170 -0.003 0.000 0.290 25 I C -0.987 175.102 176.117 -0.046 0.000 1.036 25 I CA -2.331 58.910 61.300 -0.099 0.000 1.336 25 I CB 0.994 38.877 38.000 -0.196 0.000 1.407 25 I HN 0.019 nan 8.210 nan 0.000 0.497 26 P HA -0.002 nan 4.420 nan 0.000 0.217 26 P C 0.394 177.743 177.300 0.082 0.000 1.151 26 P CA 0.540 63.626 63.100 -0.024 0.000 0.828 26 P CB 0.306 31.910 31.700 -0.159 0.000 0.788 27 G N -1.396 107.512 108.800 0.180 0.000 2.733 27 G HA2 0.651 4.609 3.960 -0.003 0.000 0.297 27 G HA3 0.651 4.609 3.960 -0.003 0.000 0.297 27 G C -1.991 173.157 174.900 0.414 0.000 1.422 27 G CA -0.348 44.935 45.100 0.305 0.000 0.942 27 G HN 0.017 nan 8.290 nan 0.000 0.510 28 M N 1.217 121.108 119.600 0.486 0.000 2.413 28 M HA 0.788 5.266 4.480 -0.003 0.000 0.287 28 M C -1.326 175.319 176.300 0.575 0.000 1.186 28 M CA -0.341 55.220 55.300 0.434 0.000 0.927 28 M CB 2.239 34.949 32.600 0.184 0.000 1.715 28 M HN 1.306 nan 8.290 nan 0.000 0.478 29 A N 3.531 126.542 122.820 0.319 0.000 2.371 29 A HA 0.904 5.222 4.320 -0.003 0.000 0.311 29 A C -1.695 176.097 177.584 0.346 0.000 1.068 29 A CA -0.654 51.602 52.037 0.365 0.000 0.744 29 A CB 1.596 20.756 19.000 0.266 0.000 1.239 29 A HN 0.742 nan 8.150 nan 0.000 0.435 30 V N 1.043 121.280 119.914 0.539 0.000 2.709 30 V HA 0.782 4.900 4.120 -0.003 0.000 0.308 30 V C 0.101 176.518 176.094 0.539 0.000 1.062 30 V CA -0.266 62.334 62.300 0.501 0.000 0.901 30 V CB 1.815 33.972 31.823 0.556 0.000 1.003 30 V HN 1.380 nan 8.190 nan 0.000 0.425 31 A N 4.084 127.137 122.820 0.387 0.000 2.343 31 A HA 0.871 5.189 4.320 -0.003 0.000 0.316 31 A C -1.012 176.712 177.584 0.233 0.000 1.104 31 A CA -0.549 51.646 52.037 0.263 0.000 0.768 31 A CB 1.658 20.761 19.000 0.171 0.000 1.213 31 A HN 0.665 nan 8.150 nan 0.000 0.456 32 V N 4.333 124.410 119.914 0.273 0.000 2.417 32 V HA 0.323 4.441 4.120 -0.003 0.000 0.291 32 V C -0.323 175.893 176.094 0.204 0.000 1.024 32 V CA -0.508 61.939 62.300 0.244 0.000 0.861 32 V CB 1.405 33.403 31.823 0.293 0.000 0.985 32 V HN 0.719 nan 8.190 nan 0.000 0.436 33 I N 5.374 126.017 120.570 0.123 0.000 2.315 33 I HA 0.341 4.509 4.170 -0.003 0.000 0.291 33 I C -0.755 175.468 176.117 0.177 0.000 1.006 33 I CA -0.251 61.096 61.300 0.078 0.000 1.265 33 I CB 0.799 38.774 38.000 -0.041 0.000 1.387 33 I HN 0.662 nan 8.210 nan 0.000 0.475 34 Y N 6.788 127.162 120.300 0.123 0.000 2.346 34 Y HA 0.313 4.861 4.550 -0.003 0.000 0.332 34 Y C 0.757 176.714 175.900 0.096 0.000 0.985 34 Y CA -0.196 57.976 58.100 0.121 0.000 1.112 34 Y CB 1.133 39.699 38.460 0.176 0.000 1.170 34 Y HN 0.799 nan 8.280 nan 0.000 0.447 35 Q N 2.620 122.178 119.800 -0.404 0.000 2.095 35 Q HA -0.333 4.005 4.340 -0.003 0.000 0.396 35 Q C 1.334 177.266 176.000 -0.114 0.000 0.650 35 Q CA 2.085 57.726 55.803 -0.270 0.000 0.949 35 Q CB -1.521 27.077 28.738 -0.233 0.000 2.635 35 Q HN 1.030 nan 8.270 nan 0.000 0.845 36 G N 0.616 109.387 108.800 -0.049 0.000 2.880 36 G HA2 0.122 4.080 3.960 -0.003 0.000 0.209 36 G HA3 0.122 4.080 3.960 -0.003 0.000 0.209 36 G C -0.181 174.678 174.900 -0.068 0.000 1.157 36 G CA 0.332 45.398 45.100 -0.057 0.000 0.779 36 G HN 0.116 nan 8.290 nan 0.000 0.539 37 K N 0.649 121.020 120.400 -0.049 0.000 2.464 37 K HA 0.379 4.697 4.320 -0.003 0.000 0.253 37 K C -3.106 173.288 176.600 -0.343 0.000 0.933 37 K CA -1.878 54.295 56.287 -0.189 0.000 0.801 37 K CB 3.274 35.652 32.500 -0.203 0.000 1.271 37 K HN -0.154 nan 8.250 nan 0.000 0.430 38 P HA 0.268 nan 4.420 nan 0.000 0.286 38 P C -1.483 175.195 177.300 -1.038 0.000 1.261 38 P CA -0.417 62.329 63.100 -0.591 0.000 0.821 38 P CB 0.540 31.954 31.700 -0.477 0.000 1.013 39 Y N 0.915 120.908 120.300 -0.513 0.000 2.386 39 Y HA 0.438 4.985 4.550 -0.004 0.000 0.334 39 Y C -0.248 175.245 175.900 -0.678 0.000 1.002 39 Y CA -0.566 57.242 58.100 -0.487 0.000 1.068 39 Y CB 1.766 40.135 38.460 -0.151 0.000 1.203 39 Y HN 0.274 nan 8.280 nan 0.000 0.443 40 Y N 2.690 122.743 120.300 -0.411 0.000 2.446 40 Y HA 0.720 5.269 4.550 -0.002 0.000 0.338 40 Y C -0.974 174.437 175.900 -0.814 0.000 1.055 40 Y CA -1.511 56.373 58.100 -0.361 0.000 1.101 40 Y CB 1.413 39.781 38.460 -0.153 0.000 1.221 40 Y HN 0.374 nan 8.280 nan 0.000 0.460 41 F N 0.125 120.169 119.950 0.157 0.000 2.581 41 F HA 0.642 5.166 4.527 -0.003 0.000 0.311 41 F C -0.368 175.297 175.800 -0.224 0.000 1.113 41 F CA -0.997 56.907 58.000 -0.160 0.000 0.935 41 F CB 2.360 41.262 39.000 -0.164 0.000 1.232 41 F HN 0.398 nan 8.300 nan 0.000 0.445 42 T N -1.357 112.980 114.554 -0.362 0.000 2.909 42 T HA 0.673 5.021 4.350 -0.003 0.000 0.299 42 T C -1.573 172.939 174.700 -0.312 0.000 1.073 42 T CA -0.736 61.304 62.100 -0.100 0.000 0.999 42 T CB 1.848 70.748 68.868 0.054 0.000 1.098 42 T HN 0.615 nan 8.240 nan 0.000 0.477 43 W N 0.508 121.897 121.300 0.148 0.000 3.127 43 W HA 0.511 5.169 4.660 -0.004 0.000 0.330 43 W C 0.823 177.368 176.519 0.044 0.000 1.187 43 W CA -0.221 57.171 57.345 0.079 0.000 1.198 43 W CB 1.784 31.289 29.460 0.074 0.000 1.408 43 W HN 1.401 nan 8.180 nan 0.000 0.529 44 G N 1.405 110.286 108.800 0.136 0.000 2.569 44 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.259 44 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.259 44 G C -1.478 173.374 174.900 -0.080 0.000 1.263 44 G CA -0.263 44.776 45.100 -0.102 0.000 0.928 44 G HN 0.562 nan 8.290 nan 0.000 0.572 45 Y N 0.362 120.745 120.300 0.139 0.000 2.352 45 Y HA 0.532 5.080 4.550 -0.003 0.000 0.339 45 Y C 1.393 177.392 175.900 0.165 0.000 0.992 45 Y CA -0.405 57.767 58.100 0.120 0.000 1.100 45 Y CB 1.961 40.457 38.460 0.060 0.000 1.192 45 Y HN 0.799 nan 8.280 nan 0.000 0.458 46 A N 1.342 124.368 122.820 0.343 0.000 2.014 46 A HA -0.078 4.240 4.320 -0.003 0.000 0.218 46 A C 0.283 178.072 177.584 0.341 0.000 1.163 46 A CA 1.397 53.583 52.037 0.248 0.000 0.652 46 A CB 0.019 19.101 19.000 0.137 0.000 0.808 46 A HN 0.677 nan 8.150 nan 0.000 0.449 47 D N -1.279 119.312 120.400 0.319 0.000 2.479 47 D HA 0.394 5.032 4.640 -0.003 0.000 0.246 47 D C 0.641 176.997 176.300 0.094 0.000 1.336 47 D CA -0.453 53.739 54.000 0.319 0.000 0.967 47 D CB 0.725 41.686 40.800 0.269 0.000 1.275 47 D HN 0.115 nan 8.370 nan 0.000 0.577 48 I N 2.194 122.823 120.570 0.098 0.000 2.142 48 I HA -0.226 3.942 4.170 -0.003 0.000 0.240 48 I C 2.503 178.491 176.117 -0.215 0.000 1.078 48 I CA 1.328 62.550 61.300 -0.130 0.000 1.343 48 I CB -0.152 37.719 38.000 -0.214 0.000 1.046 48 I HN 0.449 nan 8.210 nan 0.000 0.405 49 A N 0.841 123.592 122.820 -0.116 0.000 1.908 49 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 49 A C 2.135 179.633 177.584 -0.144 0.000 1.181 49 A CA 1.741 53.702 52.037 -0.125 0.000 0.627 49 A CB -0.469 18.462 19.000 -0.115 0.000 0.818 49 A HN 0.394 nan 8.150 nan 0.000 0.445 50 K N -0.629 119.695 120.400 -0.128 0.000 2.437 50 K HA 0.131 4.449 4.320 -0.003 0.000 0.198 50 K C -0.338 176.148 176.600 -0.190 0.000 1.024 50 K CA 0.006 56.228 56.287 -0.109 0.000 1.148 50 K CB 0.121 32.603 32.500 -0.029 0.000 0.860 50 K HN 0.411 nan 8.250 nan 0.000 0.515 51 K N 1.790 121.942 120.400 -0.413 0.000 3.100 51 K HA -0.195 4.123 4.320 -0.003 0.000 0.261 51 K C -0.646 175.725 176.600 -0.382 0.000 0.920 51 K CA 0.574 56.358 56.287 -0.837 0.000 0.683 51 K CB -0.823 31.340 32.500 -0.563 0.000 1.349 51 K HN 0.219 nan 8.250 nan 0.000 0.473 52 Q N 0.541 120.249 119.800 -0.152 0.000 2.307 52 Q HA 0.177 4.515 4.340 -0.003 0.000 0.259 52 Q C -2.107 174.054 176.000 0.268 0.000 0.998 52 Q CA -1.840 54.008 55.803 0.074 0.000 0.923 52 Q CB 0.828 29.616 28.738 0.084 0.000 1.196 52 Q HN 0.173 nan 8.270 nan 0.000 0.416 53 P HA 0.060 nan 4.420 nan 0.000 0.274 53 P C -0.122 177.312 177.300 0.223 0.000 1.231 53 P CA -0.337 62.952 63.100 0.316 0.000 0.790 53 P CB 0.848 32.669 31.700 0.202 0.000 0.951 54 V N 2.470 122.522 119.914 0.229 0.000 2.585 54 V HA 0.202 4.320 4.120 -0.003 0.000 0.296 54 V C 1.250 177.450 176.094 0.177 0.000 1.035 54 V CA 0.831 63.275 62.300 0.240 0.000 1.084 54 V CB 0.169 32.217 31.823 0.375 0.000 0.953 54 V HN 0.886 nan 8.190 nan 0.000 0.483 55 T N 1.791 116.435 114.554 0.150 0.000 2.831 55 T HA 0.318 4.666 4.350 -0.003 0.000 0.287 55 T C 0.568 175.313 174.700 0.076 0.000 1.070 55 T CA -0.791 61.357 62.100 0.081 0.000 1.010 55 T CB 1.683 70.569 68.868 0.030 0.000 1.264 55 T HN 0.351 nan 8.240 nan 0.000 0.532 56 Q N 0.088 119.874 119.800 -0.024 0.000 2.297 56 Q HA -0.124 4.214 4.340 -0.003 0.000 0.208 56 Q C 1.851 177.797 176.000 -0.089 0.000 0.981 56 Q CA 1.666 57.401 55.803 -0.112 0.000 0.876 56 Q CB -0.302 28.297 28.738 -0.231 0.000 0.921 56 Q HN 0.762 nan 8.270 nan 0.000 0.446 57 Q N -0.188 119.564 119.800 -0.080 0.000 2.392 57 Q HA 0.071 4.409 4.340 -0.003 0.000 0.203 57 Q C -0.011 175.958 176.000 -0.051 0.000 0.917 57 Q CA 0.042 55.762 55.803 -0.140 0.000 0.939 57 Q CB 0.527 29.169 28.738 -0.160 0.000 1.063 57 Q HN 0.145 nan 8.270 nan 0.000 0.516 58 T N 2.048 116.624 114.554 0.036 0.000 2.817 58 T HA 0.175 4.523 4.350 -0.003 0.000 0.295 58 T C -0.070 174.661 174.700 0.052 0.000 0.958 58 T CA 0.039 62.152 62.100 0.021 0.000 1.157 58 T CB 0.270 69.140 68.868 0.004 0.000 0.898 58 T HN 0.076 nan 8.240 nan 0.000 0.536 59 L N 4.426 125.642 121.223 -0.012 0.000 2.319 59 L HA 0.460 4.798 4.340 -0.003 0.000 0.280 59 L C -0.227 176.618 176.870 -0.041 0.000 1.099 59 L CA -0.309 54.536 54.840 0.007 0.000 0.828 59 L CB 0.160 42.149 42.059 -0.118 0.000 1.150 59 L HN 0.518 nan 8.230 nan 0.000 0.442 60 F N 0.661 120.645 119.950 0.057 0.000 2.507 60 F HA 0.366 4.892 4.527 -0.002 0.000 0.327 60 F C 0.563 176.149 175.800 -0.357 0.000 1.068 60 F CA -0.861 57.137 58.000 -0.002 0.000 0.965 60 F CB 1.258 40.387 39.000 0.216 0.000 1.192 60 F HN 0.406 nan 8.300 nan 0.000 0.476 61 E N 2.808 122.511 120.200 -0.828 0.000 2.217 61 E HA 0.120 4.468 4.350 -0.003 0.000 0.279 61 E C 0.632 177.149 176.600 -0.139 0.000 1.068 61 E CA -0.031 56.038 56.400 -0.552 0.000 0.882 61 E CB 0.722 29.985 29.700 -0.728 0.000 1.039 61 E HN 0.627 nan 8.360 nan 0.000 0.418 62 L N 3.012 124.234 121.223 -0.003 0.000 2.217 62 L HA -0.042 4.296 4.340 -0.003 0.000 0.211 62 L C 1.521 178.493 176.870 0.170 0.000 1.107 62 L CA 0.769 55.682 54.840 0.122 0.000 0.783 62 L CB -0.896 41.242 42.059 0.132 0.000 0.919 62 L HN 0.916 nan 8.230 nan 0.000 0.442 63 G N 0.166 109.064 108.800 0.163 0.000 2.611 63 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.301 63 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.301 63 G C 0.860 175.917 174.900 0.261 0.000 1.233 63 G CA 0.387 45.626 45.100 0.231 0.000 0.993 63 G HN 0.212 nan 8.290 nan 0.000 0.553 64 S N -0.163 115.690 115.700 0.254 0.000 2.469 64 S HA -0.012 4.456 4.470 -0.003 0.000 0.238 64 S C 2.419 177.164 174.600 0.241 0.000 0.998 64 S CA 1.447 59.815 58.200 0.279 0.000 0.957 64 S CB -0.173 63.213 63.200 0.309 0.000 0.764 64 S HN 0.785 nan 8.310 nan 0.000 0.514 65 V N 1.819 121.863 119.914 0.216 0.000 2.688 65 V HA -0.164 3.954 4.120 -0.003 0.000 0.256 65 V C 2.161 178.385 176.094 0.217 0.000 1.084 65 V CA 1.507 63.920 62.300 0.189 0.000 1.103 65 V CB -0.916 31.041 31.823 0.223 0.000 0.688 65 V HN 0.458 nan 8.190 nan 0.000 0.480 66 S N -0.283 115.569 115.700 0.255 0.000 2.402 66 S HA -0.252 4.215 4.470 -0.003 0.000 0.233 66 S C 1.928 176.694 174.600 0.277 0.000 1.030 66 S CA 1.383 59.764 58.200 0.302 0.000 1.003 66 S CB -0.292 63.017 63.200 0.180 0.000 0.813 66 S HN 0.647 nan 8.310 nan 0.000 0.477 67 K N 0.831 121.347 120.400 0.193 0.000 2.211 67 K HA -0.126 4.192 4.320 -0.003 0.000 0.204 67 K C 2.522 179.157 176.600 0.057 0.000 1.047 67 K CA 1.639 58.019 56.287 0.155 0.000 0.935 67 K CB -0.537 32.074 32.500 0.186 0.000 0.728 67 K HN 0.647 nan 8.250 nan 0.000 0.452 68 T N -1.003 113.480 114.554 -0.117 0.000 2.821 68 T HA -0.129 4.219 4.350 -0.003 0.000 0.267 68 T C 1.775 176.464 174.700 -0.018 0.000 1.046 68 T CA 0.907 62.752 62.100 -0.425 0.000 1.139 68 T CB -0.421 67.765 68.868 -1.136 0.000 0.871 68 T HN 0.028 nan 8.240 nan 0.000 0.454 69 F N 2.263 122.253 119.950 0.068 0.000 2.134 69 F HA 0.007 4.533 4.527 -0.001 0.000 0.299 69 F C 3.041 178.874 175.800 0.056 0.000 1.097 69 F CA 1.522 59.505 58.000 -0.029 0.000 1.264 69 F CB -1.220 37.655 39.000 -0.209 0.000 1.001 69 F HN 0.156 nan 8.300 nan 0.000 0.479 70 T N -0.566 114.168 114.554 0.300 0.000 2.746 70 T HA -0.137 4.211 4.350 -0.003 0.000 0.267 70 T C 2.376 177.251 174.700 0.293 0.000 1.039 70 T CA 1.417 63.706 62.100 0.315 0.000 1.142 70 T CB -1.087 67.977 68.868 0.326 0.000 0.866 70 T HN 0.439 nan 8.240 nan 0.000 0.444 71 G N 1.002 109.950 108.800 0.247 0.000 2.421 71 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.216 71 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.216 71 G C 1.711 176.766 174.900 0.259 0.000 1.171 71 G CA 0.827 46.075 45.100 0.247 0.000 0.775 71 G HN 0.429 nan 8.290 nan 0.000 0.543 72 V N 0.561 120.633 119.914 0.263 0.000 2.358 72 V HA -0.108 4.010 4.120 -0.003 0.000 0.246 72 V C 2.690 178.895 176.094 0.186 0.000 1.047 72 V CA 1.571 64.038 62.300 0.278 0.000 1.035 72 V CB -0.337 31.752 31.823 0.443 0.000 0.658 72 V HN 0.345 nan 8.190 nan 0.000 0.452 73 L N 1.219 122.520 121.223 0.130 0.000 2.046 73 L HA -0.042 4.296 4.340 -0.003 0.000 0.208 73 L C 2.350 179.219 176.870 -0.001 0.000 1.077 73 L CA 2.456 57.292 54.840 -0.007 0.000 0.747 73 L CB -1.295 40.670 42.059 -0.157 0.000 0.896 73 L HN 0.275 nan 8.230 nan 0.000 0.432 74 G N -1.091 107.760 108.800 0.085 0.000 2.446 74 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.217 74 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.217 74 G C 1.547 176.547 174.900 0.168 0.000 1.168 74 G CA 0.637 45.811 45.100 0.124 0.000 0.771 74 G HN 0.599 nan 8.290 nan 0.000 0.551 75 G N 0.506 109.421 108.800 0.191 0.000 2.469 75 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.219 75 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.219 75 G C 1.530 176.486 174.900 0.093 0.000 1.150 75 G CA 1.381 46.572 45.100 0.151 0.000 0.763 75 G HN 0.479 nan 8.290 nan 0.000 0.561 76 D N 1.005 121.446 120.400 0.068 0.000 2.144 76 D HA -0.057 4.581 4.640 -0.003 0.000 0.199 76 D C 2.720 179.021 176.300 0.000 0.000 0.984 76 D CA 1.165 55.182 54.000 0.028 0.000 0.834 76 D CB -0.128 40.678 40.800 0.010 0.000 0.955 76 D HN 0.256 nan 8.370 nan 0.000 0.465 77 A N 0.740 123.548 122.820 -0.021 0.000 1.933 77 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 77 A C 2.419 179.995 177.584 -0.014 0.000 1.175 77 A CA 0.871 52.880 52.037 -0.048 0.000 0.628 77 A CB -0.607 18.326 19.000 -0.112 0.000 0.814 77 A HN 0.335 nan 8.150 nan 0.000 0.444 78 I N -0.224 120.359 120.570 0.023 0.000 2.202 78 I HA -0.251 3.917 4.170 -0.003 0.000 0.242 78 I C 2.932 179.072 176.117 0.038 0.000 1.091 78 I CA 1.090 62.417 61.300 0.045 0.000 1.368 78 I CB -0.337 37.710 38.000 0.079 0.000 1.058 78 I HN 0.321 nan 8.210 nan 0.000 0.410 79 A N 0.703 123.544 122.820 0.036 0.000 1.972 79 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 79 A C 2.317 179.910 177.584 0.016 0.000 1.169 79 A CA 1.418 53.471 52.037 0.028 0.000 0.635 79 A CB -0.579 18.437 19.000 0.028 0.000 0.810 79 A HN 0.345 nan 8.150 nan 0.000 0.446 80 R N -1.428 119.076 120.500 0.007 0.000 2.307 80 R HA 0.124 4.462 4.340 -0.003 0.000 0.199 80 R C 1.346 177.651 176.300 0.007 0.000 1.000 80 R CA 0.534 56.634 56.100 -0.000 0.000 1.023 80 R CB -0.224 30.067 30.300 -0.015 0.000 0.908 80 R HN 0.701 nan 8.270 nan 0.000 0.473 81 G N 1.013 109.824 108.800 0.017 0.000 2.153 81 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.252 81 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.252 81 G C 0.528 175.449 174.900 0.036 0.000 0.994 81 G CA 0.624 45.741 45.100 0.028 0.000 0.698 81 G HN 0.452 nan 8.290 nan 0.000 0.521 82 E N -0.630 119.584 120.200 0.022 0.000 2.170 82 E HA 0.236 4.584 4.350 -0.003 0.000 0.191 82 E C 1.516 178.150 176.600 0.057 0.000 0.981 82 E CA 1.134 57.549 56.400 0.026 0.000 0.830 82 E CB 0.160 29.849 29.700 -0.019 0.000 0.775 82 E HN 0.907 nan 8.360 nan 0.000 0.470 83 I N -2.573 118.009 120.570 0.021 0.000 3.074 83 I HA 0.484 4.652 4.170 -0.003 0.000 0.310 83 I C -1.293 174.878 176.117 0.091 0.000 1.153 83 I CA -1.217 60.096 61.300 0.022 0.000 0.993 83 I CB 2.294 40.135 38.000 -0.265 0.000 1.237 83 I HN -0.358 nan 8.210 nan 0.000 0.443 84 K N 3.328 123.827 120.400 0.165 0.000 2.378 84 K HA 0.488 4.806 4.320 -0.003 0.000 0.252 84 K C 0.091 176.774 176.600 0.139 0.000 0.931 84 K CA -0.755 55.614 56.287 0.136 0.000 0.794 84 K CB 2.857 35.436 32.500 0.132 0.000 1.181 84 K HN 0.635 nan 8.250 nan 0.000 0.425 85 L N 1.113 122.392 121.223 0.092 0.000 2.265 85 L HA -0.174 4.164 4.340 -0.003 0.000 0.215 85 L C 2.018 178.909 176.870 0.035 0.000 1.117 85 L CA 1.291 56.159 54.840 0.047 0.000 0.782 85 L CB -0.312 41.723 42.059 -0.039 0.000 0.914 85 L HN 0.704 nan 8.230 nan 0.000 0.441 86 S N -2.649 113.086 115.700 0.059 0.000 2.522 86 S HA -0.014 4.454 4.470 -0.003 0.000 0.227 86 S C 0.614 175.268 174.600 0.090 0.000 0.986 86 S CA -0.200 58.031 58.200 0.052 0.000 0.929 86 S CB -0.335 62.896 63.200 0.052 0.000 0.769 86 S HN 0.225 nan 8.310 nan 0.000 0.529 87 D N 4.071 124.560 120.400 0.149 0.000 2.389 87 D HA 0.313 4.951 4.640 -0.003 0.000 0.247 87 D C -2.557 173.863 176.300 0.200 0.000 1.128 87 D CA -1.635 52.477 54.000 0.186 0.000 0.884 87 D CB 0.705 41.704 40.800 0.332 0.000 1.194 87 D HN 0.153 nan 8.370 nan 0.000 0.441 88 P HA -0.023 nan 4.420 nan 0.000 0.265 88 P C 0.850 178.284 177.300 0.223 0.000 1.187 88 P CA 0.059 63.265 63.100 0.178 0.000 0.766 88 P CB 0.472 32.242 31.700 0.118 0.000 0.820 89 T N 0.902 115.623 114.554 0.278 0.000 2.737 89 T HA -0.175 4.173 4.350 -0.003 0.000 0.269 89 T C 1.639 176.446 174.700 0.180 0.000 1.040 89 T CA 2.402 64.663 62.100 0.268 0.000 1.142 89 T CB -1.019 68.010 68.868 0.270 0.000 0.861 89 T HN 0.638 nan 8.240 nan 0.000 0.456 90 T N 0.284 114.899 114.554 0.102 0.000 2.977 90 T HA -0.015 4.333 4.350 -0.003 0.000 0.271 90 T C 1.743 176.431 174.700 -0.020 0.000 1.105 90 T CA 0.968 63.080 62.100 0.020 0.000 1.116 90 T CB -0.214 68.664 68.868 0.016 0.000 0.878 90 T HN 0.366 nan 8.240 nan 0.000 0.509 91 K N 0.225 120.563 120.400 -0.104 0.000 2.097 91 K HA -0.081 4.237 4.320 -0.003 0.000 0.205 91 K C 1.184 177.515 176.600 -0.449 0.000 1.050 91 K CA 1.244 57.315 56.287 -0.360 0.000 0.938 91 K CB -0.140 31.986 32.500 -0.623 0.000 0.718 91 K HN 0.582 nan 8.250 nan 0.000 0.442 92 Y N -2.655 117.682 120.300 0.062 0.000 2.449 92 Y HA 0.082 4.630 4.550 -0.003 0.000 0.254 92 Y C 0.305 176.263 175.900 0.097 0.000 1.140 92 Y CA -0.625 57.500 58.100 0.042 0.000 1.272 92 Y CB 0.565 39.024 38.460 -0.001 0.000 1.114 92 Y HN 0.114 nan 8.280 nan 0.000 0.525 93 W N 2.644 123.937 121.300 -0.011 0.000 2.237 93 W HA 0.410 5.068 4.660 -0.004 0.000 0.289 93 W C -2.579 173.887 176.519 -0.089 0.000 0.988 93 W CA -3.750 53.553 57.345 -0.070 0.000 1.671 93 W CB 1.000 30.372 29.460 -0.146 0.000 1.746 93 W HN -0.095 nan 8.180 nan 0.000 0.380 94 P HA -0.189 nan 4.420 nan 0.000 0.219 94 P C 1.077 178.339 177.300 -0.064 0.000 1.146 94 P CA 1.806 64.918 63.100 0.019 0.000 0.808 94 P CB 0.541 32.260 31.700 0.031 0.000 0.779 95 E N -0.955 119.191 120.200 -0.091 0.000 2.347 95 E HA -0.047 4.301 4.350 -0.003 0.000 0.196 95 E C 0.638 176.967 176.600 -0.452 0.000 1.008 95 E CA 0.244 56.518 56.400 -0.209 0.000 0.852 95 E CB -0.759 28.877 29.700 -0.107 0.000 0.783 95 E HN 0.120 nan 8.360 nan 0.000 0.505 96 L N 1.840 122.629 121.223 -0.723 0.000 2.415 96 L HA 0.078 4.416 4.340 -0.003 0.000 0.269 96 L C 0.711 177.354 176.870 -0.378 0.000 1.244 96 L CA 0.546 54.910 54.840 -0.794 0.000 1.113 96 L CB -0.356 41.019 42.059 -1.140 0.000 1.352 96 L HN 0.059 nan 8.230 nan 0.000 0.433 97 T N -0.308 114.112 114.554 -0.224 0.000 3.040 97 T HA 0.385 4.733 4.350 -0.003 0.000 0.250 97 T C 0.890 175.597 174.700 0.011 0.000 1.058 97 T CA 0.215 62.267 62.100 -0.080 0.000 0.988 97 T CB 0.030 68.859 68.868 -0.066 0.000 0.993 97 T HN 0.534 nan 8.240 nan 0.000 0.519 98 A N 2.729 125.581 122.820 0.054 0.000 2.540 98 A HA 0.304 4.622 4.320 -0.003 0.000 0.239 98 A C 1.625 179.329 177.584 0.200 0.000 1.061 98 A CA -0.106 52.016 52.037 0.141 0.000 0.758 98 A CB 0.256 19.379 19.000 0.206 0.000 0.991 98 A HN 0.647 nan 8.150 nan 0.000 0.502 99 K N 1.785 122.246 120.400 0.102 0.000 2.209 99 K HA -0.206 4.112 4.320 -0.003 0.000 0.204 99 K C 1.408 178.045 176.600 0.062 0.000 1.048 99 K CA 1.443 57.775 56.287 0.074 0.000 0.940 99 K CB -0.064 32.450 32.500 0.024 0.000 0.729 99 K HN 0.811 nan 8.250 nan 0.000 0.451 100 Q N 0.320 120.123 119.800 0.004 0.000 2.500 100 Q HA -0.150 4.188 4.340 -0.003 0.000 0.213 100 Q C 0.732 176.637 176.000 -0.159 0.000 0.974 100 Q CA 1.050 56.762 55.803 -0.152 0.000 0.918 100 Q CB -0.363 28.169 28.738 -0.342 0.000 0.980 100 Q HN 0.601 nan 8.270 nan 0.000 0.505 101 W N 1.719 123.067 121.300 0.080 0.000 3.003 101 W HA 0.161 4.819 4.660 -0.004 0.000 0.257 101 W C -0.040 176.546 176.519 0.111 0.000 1.308 101 W CA -0.661 56.761 57.345 0.130 0.000 1.529 101 W CB 0.263 29.783 29.460 0.100 0.000 1.115 101 W HN 0.001 nan 8.180 nan 0.000 0.659 102 N N 0.784 119.628 118.700 0.240 0.000 2.440 102 N HA 0.221 4.959 4.740 -0.003 0.000 0.265 102 N C 1.073 176.682 175.510 0.165 0.000 1.239 102 N CA 1.522 54.676 53.050 0.174 0.000 0.909 102 N CB 0.402 38.954 38.487 0.108 0.000 1.066 102 N HN 0.223 nan 8.380 nan 0.000 0.474 103 G N 1.465 110.381 108.800 0.195 0.000 2.179 103 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.260 103 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.260 103 G C 0.017 175.113 174.900 0.325 0.000 0.977 103 G CA -0.306 44.925 45.100 0.218 0.000 0.641 103 G HN 0.564 nan 8.290 nan 0.000 0.533 104 I N 2.785 123.573 120.570 0.362 0.000 2.297 104 I HA 0.359 4.527 4.170 -0.003 0.000 0.291 104 I C 1.174 177.603 176.117 0.520 0.000 1.033 104 I CA 0.049 61.662 61.300 0.522 0.000 1.253 104 I CB 1.007 39.264 38.000 0.429 0.000 1.396 104 I HN 0.287 nan 8.210 nan 0.000 0.476 105 T N 2.924 117.769 114.554 0.485 0.000 2.897 105 T HA 0.451 4.799 4.350 -0.003 0.000 0.278 105 T C 1.264 176.068 174.700 0.173 0.000 0.981 105 T CA -0.865 61.342 62.100 0.179 0.000 0.973 105 T CB 1.505 70.332 68.868 -0.067 0.000 1.092 105 T HN 0.402 nan 8.240 nan 0.000 0.543 106 L N 0.196 121.518 121.223 0.166 0.000 2.083 106 L HA -0.029 4.309 4.340 -0.003 0.000 0.209 106 L C 2.576 179.425 176.870 -0.034 0.000 1.083 106 L CA 0.874 55.824 54.840 0.182 0.000 0.752 106 L CB -0.823 41.392 42.059 0.260 0.000 0.899 106 L HN 0.584 nan 8.230 nan 0.000 0.433 107 L N -0.136 121.011 121.223 -0.125 0.000 2.013 107 L HA -0.285 4.053 4.340 -0.003 0.000 0.212 107 L C 2.418 179.231 176.870 -0.095 0.000 1.073 107 L CA 2.023 56.731 54.840 -0.220 0.000 0.753 107 L CB -0.674 41.272 42.059 -0.189 0.000 0.890 107 L HN 0.255 nan 8.230 nan 0.000 0.432 108 H N -1.209 117.919 119.070 0.097 0.000 2.319 108 H HA -0.160 4.393 4.556 -0.004 0.000 0.299 108 H C 2.268 177.599 175.328 0.005 0.000 1.092 108 H CA 1.643 57.744 56.048 0.088 0.000 1.302 108 H CB -0.192 29.655 29.762 0.141 0.000 1.373 108 H HN 0.318 nan 8.280 nan 0.000 0.497 109 L N 0.200 121.513 121.223 0.151 0.000 2.017 109 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 109 L C 2.839 179.649 176.870 -0.100 0.000 1.073 109 L CA 0.897 55.797 54.840 0.100 0.000 0.745 109 L CB -0.517 41.664 42.059 0.203 0.000 0.894 109 L HN 0.360 nan 8.230 nan 0.000 0.432 110 A N -0.383 122.201 122.820 -0.394 0.000 2.015 110 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 110 A C 2.022 179.197 177.584 -0.681 0.000 1.163 110 A CA 2.001 53.557 52.037 -0.801 0.000 0.646 110 A CB -0.616 17.452 19.000 -1.553 0.000 0.806 110 A HN 0.525 nan 8.150 nan 0.000 0.448 111 T N -6.458 107.787 114.554 -0.514 0.000 3.182 111 T HA 0.343 4.690 4.350 -0.003 0.000 0.277 111 T C 0.172 174.591 174.700 -0.467 0.000 1.013 111 T CA 0.149 61.942 62.100 -0.512 0.000 0.900 111 T CB -0.526 68.343 68.868 0.001 0.000 1.098 111 T HN 0.671 nan 8.240 nan 0.000 0.543 112 Y N 0.800 121.074 120.300 -0.044 0.000 4.177 112 Y HA -0.258 4.289 4.550 -0.005 0.000 0.227 112 Y C 1.201 177.054 175.900 -0.079 0.000 1.154 112 Y CA 0.547 58.621 58.100 -0.044 0.000 1.887 112 Y CB -3.175 35.268 38.460 -0.029 0.000 1.594 112 Y HN 0.617 nan 8.280 nan 0.000 0.668 113 T N -4.328 110.203 114.554 -0.038 0.000 3.215 113 T HA 0.694 5.042 4.350 -0.003 0.000 0.271 113 T C 1.469 176.120 174.700 -0.082 0.000 1.012 113 T CA 0.177 62.168 62.100 -0.181 0.000 0.899 113 T CB 0.551 69.047 68.868 -0.621 0.000 1.089 113 T HN 0.497 nan 8.240 nan 0.000 0.552 114 A N 1.375 124.226 122.820 0.052 0.000 2.066 114 A HA 0.561 4.879 4.320 -0.003 0.000 0.218 114 A C 1.863 179.532 177.584 0.141 0.000 1.157 114 A CA 0.629 52.701 52.037 0.059 0.000 0.670 114 A CB -0.791 18.253 19.000 0.073 0.000 0.804 114 A HN 1.490 nan 8.150 nan 0.000 0.453 115 G N -3.016 105.936 108.800 0.254 0.000 2.338 115 G HA2 0.413 4.371 3.960 -0.003 0.000 0.115 115 G HA3 0.413 4.371 3.960 -0.003 0.000 0.115 115 G C 0.973 176.213 174.900 0.567 0.000 1.053 115 G CA 0.345 45.697 45.100 0.420 0.000 0.733 115 G HN 1.978 nan 8.290 nan 0.000 0.482 116 G N -0.980 108.179 108.800 0.599 0.000 2.131 116 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.201 116 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.201 116 G C 0.495 175.654 174.900 0.432 0.000 1.000 116 G CA 0.004 45.394 45.100 0.483 0.000 0.680 116 G HN 1.309 nan 8.290 nan 0.000 0.514 117 L N 1.969 123.316 121.223 0.207 0.000 2.559 117 L HA 0.220 4.558 4.340 -0.003 0.000 0.282 117 L C -0.847 176.080 176.870 0.095 0.000 1.232 117 L CA -0.996 53.755 54.840 -0.149 0.000 0.885 117 L CB 0.385 42.270 42.059 -0.289 0.000 1.131 117 L HN 0.107 nan 8.230 nan 0.000 0.498 118 P HA -0.018 nan 4.420 nan 0.000 0.274 118 P C 0.516 177.871 177.300 0.092 0.000 1.231 118 P CA -0.585 62.603 63.100 0.147 0.000 0.790 118 P CB 1.086 32.895 31.700 0.181 0.000 0.951 119 L N 0.962 122.235 121.223 0.083 0.000 2.021 119 L HA -0.173 4.165 4.340 -0.003 0.000 0.215 119 L C 0.809 177.700 176.870 0.035 0.000 1.074 119 L CA 2.107 56.984 54.840 0.062 0.000 0.760 119 L CB -0.764 41.343 42.059 0.079 0.000 0.889 119 L HN 0.384 nan 8.230 nan 0.000 0.433 120 Q N -0.449 119.360 119.800 0.015 0.000 2.342 120 Q HA 0.376 4.714 4.340 -0.003 0.000 0.267 120 Q C -0.787 175.151 176.000 -0.105 0.000 1.038 120 Q CA -0.880 54.910 55.803 -0.022 0.000 0.832 120 Q CB 2.073 30.792 28.738 -0.032 0.000 1.323 120 Q HN -0.041 nan 8.270 nan 0.000 0.448 121 V N 3.727 123.544 119.914 -0.161 0.000 2.540 121 V HA 0.041 4.159 4.120 -0.003 0.000 0.297 121 V C -1.942 173.958 176.094 -0.323 0.000 1.024 121 V CA -0.890 61.163 62.300 -0.412 0.000 1.105 121 V CB -0.200 31.434 31.823 -0.315 0.000 0.938 121 V HN 0.593 nan 8.190 nan 0.000 0.482 122 P HA -0.019 nan 4.420 nan 0.000 0.263 122 P C 0.584 177.803 177.300 -0.136 0.000 1.175 122 P CA 0.168 63.144 63.100 -0.207 0.000 0.761 122 P CB 0.400 31.989 31.700 -0.184 0.000 0.794 123 D N 2.628 122.988 120.400 -0.067 0.000 2.172 123 D HA -0.193 4.445 4.640 -0.003 0.000 0.196 123 D C 1.165 177.450 176.300 -0.026 0.000 0.999 123 D CA 1.612 55.592 54.000 -0.033 0.000 0.856 123 D CB -0.115 40.678 40.800 -0.012 0.000 0.934 123 D HN 0.520 nan 8.370 nan 0.000 0.453 124 E N 0.178 120.362 120.200 -0.026 0.000 2.358 124 E HA 0.010 4.358 4.350 -0.003 0.000 0.195 124 E C 0.354 176.947 176.600 -0.011 0.000 1.010 124 E CA -0.063 56.331 56.400 -0.009 0.000 0.856 124 E CB 0.233 29.936 29.700 0.004 0.000 0.795 124 E HN 0.045 nan 8.360 nan 0.000 0.504 125 V N 1.721 121.609 119.914 -0.043 0.000 2.479 125 V HA 0.003 4.121 4.120 -0.003 0.000 0.281 125 V C 1.035 177.116 176.094 -0.021 0.000 1.031 125 V CA 0.709 62.985 62.300 -0.040 0.000 1.038 125 V CB 1.079 32.825 31.823 -0.129 0.000 0.981 125 V HN 0.128 nan 8.190 nan 0.000 0.478 126 K N 2.168 122.572 120.400 0.006 0.000 2.509 126 K HA 0.171 4.489 4.320 -0.003 0.000 0.205 126 K C 1.035 177.643 176.600 0.014 0.000 1.336 126 K CA 0.406 56.697 56.287 0.008 0.000 0.912 126 K CB 0.655 33.163 32.500 0.012 0.000 1.568 126 K HN 0.738 nan 8.250 nan 0.000 0.475 127 S N -0.275 115.443 115.700 0.031 0.000 2.681 127 S HA 0.180 4.648 4.470 -0.003 0.000 0.270 127 S C 0.972 175.607 174.600 0.059 0.000 1.209 127 S CA -0.505 57.716 58.200 0.036 0.000 0.988 127 S CB 1.650 64.874 63.200 0.041 0.000 1.006 127 S HN 0.086 nan 8.310 nan 0.000 0.558 128 S N 0.904 116.637 115.700 0.054 0.000 2.382 128 S HA -0.104 4.364 4.470 -0.003 0.000 0.228 128 S C 2.073 176.775 174.600 0.169 0.000 1.027 128 S CA 1.340 59.590 58.200 0.083 0.000 0.991 128 S CB -0.719 62.506 63.200 0.042 0.000 0.823 128 S HN 0.782 nan 8.310 nan 0.000 0.469 129 S N 1.373 117.152 115.700 0.132 0.000 2.368 129 S HA -0.156 4.312 4.470 -0.003 0.000 0.224 129 S C 1.494 176.187 174.600 0.155 0.000 1.029 129 S CA 1.303 59.588 58.200 0.140 0.000 0.988 129 S CB -0.523 62.733 63.200 0.094 0.000 0.838 129 S HN 0.381 nan 8.310 nan 0.000 0.462 130 D N 1.317 121.796 120.400 0.132 0.000 2.123 130 D HA -0.075 4.563 4.640 -0.003 0.000 0.196 130 D C 1.960 178.383 176.300 0.205 0.000 0.992 130 D CA 0.988 55.068 54.000 0.134 0.000 0.833 130 D CB -0.462 40.390 40.800 0.086 0.000 0.954 130 D HN 0.378 nan 8.370 nan 0.000 0.455 131 L N 0.043 121.417 121.223 0.252 0.000 2.017 131 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 131 L C 2.397 179.644 176.870 0.628 0.000 1.073 131 L CA 0.410 55.499 54.840 0.415 0.000 0.745 131 L CB -0.307 41.982 42.059 0.382 0.000 0.894 131 L HN 0.084 nan 8.230 nan 0.000 0.432 132 L N 0.058 121.616 121.223 0.559 0.000 1.990 132 L HA -0.259 4.079 4.340 -0.003 0.000 0.213 132 L C 2.699 179.673 176.870 0.172 0.000 1.072 132 L CA 1.833 56.879 54.840 0.343 0.000 0.755 132 L CB -0.596 41.611 42.059 0.247 0.000 0.889 132 L HN 0.102 nan 8.230 nan 0.000 0.432 133 R N -1.648 118.961 120.500 0.181 0.000 2.096 133 R HA -0.241 4.096 4.340 -0.003 0.000 0.240 133 R C 2.282 178.679 176.300 0.161 0.000 1.139 133 R CA 2.036 58.218 56.100 0.138 0.000 0.952 133 R CB -0.769 29.609 30.300 0.131 0.000 0.854 133 R HN 0.443 nan 8.270 nan 0.000 0.436 134 F N 0.427 120.421 119.950 0.073 0.000 2.069 134 F HA -0.280 4.244 4.527 -0.004 0.000 0.298 134 F C 1.751 177.591 175.800 0.067 0.000 1.113 134 F CA 1.569 59.570 58.000 0.002 0.000 1.214 134 F CB -0.551 38.356 39.000 -0.155 0.000 0.978 134 F HN -0.018 nan 8.300 nan 0.000 0.474 135 Y N 0.398 120.733 120.300 0.059 0.000 2.242 135 Y HA -0.163 4.385 4.550 -0.004 0.000 0.291 135 Y C 2.621 178.679 175.900 0.263 0.000 1.137 135 Y CA 1.438 59.599 58.100 0.103 0.000 1.181 135 Y CB -0.914 37.633 38.460 0.144 0.000 0.989 135 Y HN 0.135 nan 8.280 nan 0.000 0.527 136 Q N 0.116 120.029 119.800 0.188 0.000 2.170 136 Q HA -0.175 4.163 4.340 -0.003 0.000 0.203 136 Q C 1.332 177.423 176.000 0.153 0.000 0.976 136 Q CA 1.471 57.364 55.803 0.150 0.000 0.858 136 Q CB -0.519 28.225 28.738 0.010 0.000 0.907 136 Q HN 0.670 nan 8.270 nan 0.000 0.433 137 N N -0.890 117.859 118.700 0.080 0.000 2.422 137 N HA -0.049 4.689 4.740 -0.003 0.000 0.181 137 N C -0.061 175.438 175.510 -0.018 0.000 1.080 137 N CA -0.360 52.702 53.050 0.020 0.000 0.893 137 N CB 0.140 38.636 38.487 0.015 0.000 0.973 137 N HN 0.172 nan 8.380 nan 0.000 0.456 138 W N 3.042 124.207 121.300 -0.226 0.000 2.308 138 W HA 0.087 4.745 4.660 -0.004 0.000 0.324 138 W C -0.650 175.738 176.519 -0.218 0.000 1.387 138 W CA -0.107 57.058 57.345 -0.300 0.000 1.250 138 W CB 0.525 29.720 29.460 -0.443 0.000 1.257 138 W HN -0.065 nan 8.180 nan 0.000 0.554 139 Q N 8.563 127.797 119.800 -0.943 0.000 2.333 139 Q HA 0.327 4.665 4.340 -0.003 0.000 0.265 139 Q C -2.045 173.109 176.000 -1.410 0.000 0.989 139 Q CA -2.037 53.148 55.803 -1.030 0.000 0.842 139 Q CB 1.398 29.820 28.738 -0.526 0.000 1.262 139 Q HN 0.399 nan 8.270 nan 0.000 0.451 140 P HA 0.118 nan 4.420 nan 0.000 0.272 140 P C -0.185 176.728 177.300 -0.644 0.000 1.223 140 P CA -0.030 62.399 63.100 -1.117 0.000 0.784 140 P CB 0.924 32.121 31.700 -0.838 0.000 0.923 141 A N 2.144 124.597 122.820 -0.612 0.000 2.072 141 A HA 0.114 4.432 4.320 -0.003 0.000 0.216 141 A C 0.350 177.292 177.584 -1.069 0.000 1.156 141 A CA 0.661 52.092 52.037 -1.010 0.000 0.701 141 A CB -0.234 17.746 19.000 -1.701 0.000 0.816 141 A HN 0.584 nan 8.150 nan 0.000 0.458 142 W N -2.832 118.421 121.300 -0.078 0.000 3.075 142 W HA 0.632 5.292 4.660 -0.000 0.000 0.334 142 W C -0.023 176.439 176.519 -0.096 0.000 1.243 142 W CA -1.276 56.025 57.345 -0.073 0.000 1.170 142 W CB 0.931 30.363 29.460 -0.047 0.000 1.452 142 W HN 0.122 nan 8.180 nan 0.000 0.572 143 A N 2.297 125.207 122.820 0.151 0.000 2.406 143 A HA 0.518 4.836 4.320 -0.003 0.000 0.243 143 A C -2.226 175.365 177.584 0.011 0.000 1.082 143 A CA -0.761 51.301 52.037 0.042 0.000 0.786 143 A CB -0.775 18.247 19.000 0.036 0.000 1.029 143 A HN 0.140 nan 8.150 nan 0.000 0.495 144 P HA 0.250 nan 4.420 nan 0.000 0.266 144 P C 0.834 177.982 177.300 -0.253 0.000 1.195 144 P CA 1.703 64.631 63.100 -0.287 0.000 0.768 144 P CB 0.457 31.938 31.700 -0.364 0.000 0.838 145 G N 1.909 110.489 108.800 -0.366 0.000 2.249 145 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.273 145 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.273 145 G C 0.706 175.545 174.900 -0.102 0.000 1.036 145 G CA 0.831 45.860 45.100 -0.118 0.000 0.824 145 G HN 0.659 nan 8.290 nan 0.000 0.504 146 T N -4.938 109.519 114.554 -0.162 0.000 3.026 146 T HA 0.407 4.755 4.350 -0.003 0.000 0.245 146 T C 0.615 175.162 174.700 -0.254 0.000 1.004 146 T CA 0.806 62.830 62.100 -0.125 0.000 1.069 146 T CB 0.579 69.410 68.868 -0.061 0.000 1.005 146 T HN 0.286 nan 8.240 nan 0.000 0.472 147 Q N 1.010 120.609 119.800 -0.335 0.000 2.347 147 Q HA 0.463 4.801 4.340 -0.003 0.000 0.271 147 Q C -1.318 174.473 176.000 -0.349 0.000 1.064 147 Q CA -0.493 55.030 55.803 -0.467 0.000 0.800 147 Q CB 3.105 31.259 28.738 -0.974 0.000 1.304 147 Q HN 0.375 nan 8.270 nan 0.000 0.438 148 R N 2.443 122.771 120.500 -0.288 0.000 2.221 148 R HA 0.492 4.829 4.340 -0.003 0.000 0.327 148 R C -1.176 175.098 176.300 -0.044 0.000 1.033 148 R CA -0.532 55.490 56.100 -0.131 0.000 0.887 148 R CB 0.420 30.680 30.300 -0.067 0.000 1.057 148 R HN 0.453 nan 8.270 nan 0.000 0.455 149 L N 6.144 127.413 121.223 0.076 0.000 2.427 149 L HA 0.246 4.584 4.340 -0.003 0.000 0.264 149 L C -1.343 175.572 176.870 0.075 0.000 0.989 149 L CA -0.723 54.185 54.840 0.114 0.000 0.865 149 L CB 0.963 43.167 42.059 0.242 0.000 1.209 149 L HN 0.596 nan 8.230 nan 0.000 0.430 150 Y N 4.694 124.865 120.300 -0.214 0.000 2.881 150 Y HA 0.305 4.853 4.550 -0.004 0.000 0.335 150 Y C 0.099 175.803 175.900 -0.326 0.000 1.263 150 Y CA 1.061 58.791 58.100 -0.616 0.000 1.572 150 Y CB 0.371 38.547 38.460 -0.473 0.000 1.237 150 Y HN 0.797 nan 8.280 nan 0.000 0.568 151 A N 5.877 128.277 122.820 -0.700 0.000 2.480 151 A HA 0.285 4.603 4.320 -0.003 0.000 0.289 151 A C -0.034 177.456 177.584 -0.156 0.000 1.044 151 A CA -0.884 51.026 52.037 -0.212 0.000 0.761 151 A CB 0.716 19.727 19.000 0.019 0.000 1.289 151 A HN 0.792 nan 8.150 nan 0.000 0.401 152 N N 1.271 119.923 118.700 -0.080 0.000 2.244 152 N HA -0.154 4.584 4.740 -0.003 0.000 0.183 152 N C 2.041 177.606 175.510 0.092 0.000 1.016 152 N CA 1.894 54.966 53.050 0.038 0.000 0.866 152 N CB -0.105 38.466 38.487 0.140 0.000 0.980 152 N HN 0.849 nan 8.380 nan 0.000 0.430 153 S N -0.670 115.093 115.700 0.105 0.000 2.447 153 S HA -0.009 4.459 4.470 -0.003 0.000 0.233 153 S C 2.075 176.849 174.600 0.289 0.000 1.006 153 S CA 1.082 59.406 58.200 0.207 0.000 0.957 153 S CB -0.105 63.200 63.200 0.176 0.000 0.773 153 S HN 0.218 nan 8.310 nan 0.000 0.507 154 S N 1.201 117.016 115.700 0.193 0.000 2.315 154 S HA 0.226 4.694 4.470 -0.003 0.000 0.211 154 S C 1.682 176.381 174.600 0.166 0.000 1.029 154 S CA 0.595 58.907 58.200 0.187 0.000 0.956 154 S CB -0.580 62.741 63.200 0.203 0.000 0.918 154 S HN 0.571 nan 8.310 nan 0.000 0.470 155 I N 1.151 121.821 120.570 0.167 0.000 2.546 155 I HA 0.018 4.186 4.170 -0.003 0.000 0.255 155 I C 2.137 178.334 176.117 0.134 0.000 1.163 155 I CA 1.065 62.454 61.300 0.149 0.000 1.457 155 I CB -0.615 37.467 38.000 0.136 0.000 1.092 155 I HN 0.489 nan 8.210 nan 0.000 0.434 156 G N 1.068 109.908 108.800 0.067 0.000 2.440 156 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.218 156 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.218 156 G C 1.534 176.379 174.900 -0.091 0.000 1.154 156 G CA 0.877 45.946 45.100 -0.052 0.000 0.767 156 G HN 0.376 nan 8.290 nan 0.000 0.552 157 L N -0.228 120.995 121.223 0.001 0.000 2.056 157 L HA 0.140 4.478 4.340 -0.003 0.000 0.207 157 L C 2.433 179.255 176.870 -0.080 0.000 1.078 157 L CA 1.479 56.260 54.840 -0.098 0.000 0.749 157 L CB -0.781 41.174 42.059 -0.175 0.000 0.901 157 L HN 0.232 nan 8.230 nan 0.000 0.433 158 F N 0.481 120.371 119.950 -0.100 0.000 2.091 158 F HA -0.148 4.377 4.527 -0.002 0.000 0.299 158 F C 2.180 177.918 175.800 -0.103 0.000 1.103 158 F CA 1.928 59.873 58.000 -0.093 0.000 1.228 158 F CB -1.098 37.860 39.000 -0.070 0.000 0.984 158 F HN 0.124 nan 8.300 nan 0.000 0.477 159 G N -0.282 108.359 108.800 -0.264 0.000 2.446 159 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.217 159 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.217 159 G C 1.854 176.595 174.900 -0.264 0.000 1.168 159 G CA 1.194 46.125 45.100 -0.281 0.000 0.771 159 G HN 0.695 nan 8.290 nan 0.000 0.551 160 A N 0.567 123.180 122.820 -0.346 0.000 1.883 160 A HA 0.022 4.340 4.320 -0.003 0.000 0.217 160 A C 2.459 179.872 177.584 -0.284 0.000 1.186 160 A CA 1.542 53.399 52.037 -0.300 0.000 0.624 160 A CB -0.452 18.337 19.000 -0.353 0.000 0.822 160 A HN 0.368 nan 8.150 nan 0.000 0.444 161 L N -1.116 119.910 121.223 -0.329 0.000 2.156 161 L HA -0.086 4.252 4.340 -0.003 0.000 0.208 161 L C 3.012 179.644 176.870 -0.397 0.000 1.095 161 L CA 0.767 55.424 54.840 -0.305 0.000 0.770 161 L CB -0.552 41.379 42.059 -0.214 0.000 0.914 161 L HN 0.432 nan 8.230 nan 0.000 0.439 162 A N 0.318 122.820 122.820 -0.529 0.000 1.972 162 A HA -0.137 4.181 4.320 -0.003 0.000 0.219 162 A C 2.118 179.485 177.584 -0.360 0.000 1.169 162 A CA 1.826 53.511 52.037 -0.586 0.000 0.635 162 A CB -0.653 17.832 19.000 -0.858 0.000 0.810 162 A HN 0.346 nan 8.150 nan 0.000 0.446 163 V N -3.919 115.843 119.914 -0.253 0.000 3.649 163 V HA 0.121 4.238 4.120 -0.003 0.000 0.275 163 V C 1.652 177.666 176.094 -0.134 0.000 1.281 163 V CA 0.905 63.101 62.300 -0.173 0.000 1.143 163 V CB -0.368 31.379 31.823 -0.127 0.000 0.892 163 V HN 0.331 nan 8.190 nan 0.000 0.441 164 K N 1.285 121.600 120.400 -0.142 0.000 2.026 164 K HA -0.058 4.260 4.320 -0.003 0.000 0.208 164 K C 0.133 176.715 176.600 -0.030 0.000 1.048 164 K CA 2.088 58.327 56.287 -0.080 0.000 0.929 164 K CB -1.414 31.054 32.500 -0.054 0.000 0.713 164 K HN 0.467 nan 8.250 nan 0.000 0.439 165 P HA -0.164 nan 4.420 nan 0.000 0.216 165 P C 1.435 178.727 177.300 -0.013 0.000 1.150 165 P CA 1.676 64.792 63.100 0.026 0.000 0.843 165 P CB -0.089 31.640 31.700 0.047 0.000 0.787 166 S N -1.810 113.863 115.700 -0.047 0.000 2.447 166 S HA 0.018 4.486 4.470 -0.003 0.000 0.233 166 S C 1.940 176.510 174.600 -0.050 0.000 1.006 166 S CA 1.222 59.389 58.200 -0.055 0.000 0.957 166 S CB -1.430 61.720 63.200 -0.084 0.000 0.773 166 S HN 0.327 nan 8.310 nan 0.000 0.507 167 G N 0.774 109.546 108.800 -0.048 0.000 2.253 167 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.251 167 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.251 167 G C 0.051 174.919 174.900 -0.053 0.000 0.998 167 G CA 0.338 45.413 45.100 -0.043 0.000 0.621 167 G HN 0.585 nan 8.290 nan 0.000 0.524 168 L N 2.024 123.205 121.223 -0.069 0.000 2.436 168 L HA 0.539 4.877 4.340 -0.003 0.000 0.265 168 L C 1.561 178.385 176.870 -0.077 0.000 1.168 168 L CA -0.094 54.699 54.840 -0.079 0.000 0.815 168 L CB 0.996 42.992 42.059 -0.105 0.000 1.109 168 L HN 0.449 nan 8.230 nan 0.000 0.462 169 S N 0.575 116.235 115.700 -0.067 0.000 2.584 169 S HA 0.042 4.510 4.470 -0.003 0.000 0.270 169 S C 0.840 175.410 174.600 -0.049 0.000 1.346 169 S CA -0.397 57.777 58.200 -0.042 0.000 1.018 169 S CB 0.459 63.642 63.200 -0.030 0.000 0.899 169 S HN 0.546 nan 8.310 nan 0.000 0.542 170 F N 1.335 121.192 119.950 -0.154 0.000 2.095 170 F HA -0.104 4.421 4.527 -0.004 0.000 0.298 170 F C 2.519 178.205 175.800 -0.190 0.000 1.104 170 F CA 2.300 60.191 58.000 -0.181 0.000 1.232 170 F CB -0.532 38.359 39.000 -0.182 0.000 0.987 170 F HN 0.951 nan 8.300 nan 0.000 0.475 171 E N -0.371 119.804 120.200 -0.042 0.000 2.058 171 E HA -0.279 4.069 4.350 -0.003 0.000 0.194 171 E C 2.291 178.750 176.600 -0.234 0.000 0.997 171 E CA 1.617 57.937 56.400 -0.134 0.000 0.801 171 E CB -0.304 29.398 29.700 0.004 0.000 0.746 171 E HN 0.521 nan 8.360 nan 0.000 0.450 172 Q N -0.153 119.547 119.800 -0.167 0.000 2.030 172 Q HA -0.223 4.115 4.340 -0.003 0.000 0.204 172 Q C 2.270 178.122 176.000 -0.248 0.000 0.986 172 Q CA 1.575 57.278 55.803 -0.166 0.000 0.843 172 Q CB -0.316 28.356 28.738 -0.110 0.000 0.904 172 Q HN 0.418 nan 8.270 nan 0.000 0.420 173 A N 0.773 123.418 122.820 -0.292 0.000 1.883 173 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 173 A C 2.067 179.367 177.584 -0.474 0.000 1.186 173 A CA 1.956 53.789 52.037 -0.339 0.000 0.624 173 A CB -0.587 18.211 19.000 -0.337 0.000 0.822 173 A HN 0.377 nan 8.150 nan 0.000 0.444 174 M N -0.469 118.710 119.600 -0.701 0.000 2.108 174 M HA -0.200 4.278 4.480 -0.003 0.000 0.261 174 M C 2.195 177.901 176.300 -0.990 0.000 1.066 174 M CA 2.298 57.031 55.300 -0.945 0.000 1.107 174 M CB -0.579 31.297 32.600 -1.206 0.000 1.356 174 M HN 0.587 nan 8.290 nan 0.000 0.406 175 Q N -1.229 118.153 119.800 -0.696 0.000 2.046 175 Q HA -0.164 4.174 4.340 -0.003 0.000 0.200 175 Q C 1.749 177.578 176.000 -0.284 0.000 0.975 175 Q CA 2.333 57.876 55.803 -0.433 0.000 0.836 175 Q CB -0.121 28.474 28.738 -0.238 0.000 0.896 175 Q HN 0.753 nan 8.270 nan 0.000 0.428 176 T N -2.596 111.807 114.554 -0.253 0.000 3.014 176 T HA 0.055 4.403 4.350 -0.003 0.000 0.263 176 T C 1.570 176.180 174.700 -0.150 0.000 1.078 176 T CA 0.465 62.465 62.100 -0.166 0.000 1.135 176 T CB 0.030 68.816 68.868 -0.137 0.000 0.895 176 T HN 0.212 nan 8.240 nan 0.000 0.480 177 R N -0.041 120.339 120.500 -0.200 0.000 2.254 177 R HA 0.390 4.728 4.340 -0.003 0.000 0.193 177 R C 1.521 177.754 176.300 -0.113 0.000 0.929 177 R CA 0.237 56.249 56.100 -0.147 0.000 1.038 177 R CB 0.459 30.661 30.300 -0.163 0.000 1.009 177 R HN 0.291 nan 8.270 nan 0.000 0.512 178 V N -0.850 118.957 119.914 -0.178 0.000 3.134 178 V HA 0.039 4.156 4.120 -0.003 0.000 0.222 178 V C 1.461 177.602 176.094 0.079 0.000 1.247 178 V CA 0.429 62.696 62.300 -0.055 0.000 1.281 178 V CB -0.391 31.364 31.823 -0.113 0.000 1.169 178 V HN -0.042 nan 8.190 nan 0.000 0.512 179 F N 1.633 121.498 119.950 -0.142 0.000 2.046 179 F HA -0.176 4.349 4.527 -0.004 0.000 0.297 179 F C 2.647 178.354 175.800 -0.155 0.000 1.123 179 F CA 1.692 59.573 58.000 -0.199 0.000 1.199 179 F CB -1.247 37.530 39.000 -0.373 0.000 0.972 179 F HN 0.199 nan 8.300 nan 0.000 0.474 180 Q N -0.280 119.541 119.800 0.035 0.000 2.016 180 Q HA -0.144 4.194 4.340 -0.003 0.000 0.200 180 Q C -0.323 175.674 176.000 -0.005 0.000 0.978 180 Q CA 1.741 57.528 55.803 -0.027 0.000 0.833 180 Q CB -1.529 27.170 28.738 -0.064 0.000 0.895 180 Q HN 0.274 nan 8.270 nan 0.000 0.427 181 P HA -0.143 nan 4.420 nan 0.000 0.219 181 P C 0.649 177.974 177.300 0.041 0.000 1.146 181 P CA 1.188 64.297 63.100 0.015 0.000 0.808 181 P CB 0.055 31.765 31.700 0.015 0.000 0.779 182 L N -1.596 119.676 121.223 0.082 0.000 2.592 182 L HA 0.162 4.500 4.340 -0.003 0.000 0.227 182 L C 0.429 177.347 176.870 0.079 0.000 1.127 182 L CA 0.124 55.032 54.840 0.114 0.000 0.884 182 L CB -0.577 41.620 42.059 0.230 0.000 1.065 182 L HN -0.064 nan 8.230 nan 0.000 0.457 183 K N 0.787 121.206 120.400 0.032 0.000 3.117 183 K HA -0.161 4.157 4.320 -0.003 0.000 0.269 183 K C -0.309 176.277 176.600 -0.024 0.000 1.098 183 K CA 0.330 56.612 56.287 -0.008 0.000 0.785 183 K CB -1.661 30.840 32.500 0.002 0.000 1.242 183 K HN 0.295 nan 8.250 nan 0.000 0.491 184 L N 1.077 122.273 121.223 -0.044 0.000 2.387 184 L HA 0.148 4.486 4.340 -0.003 0.000 0.267 184 L C 0.923 177.615 176.870 -0.296 0.000 1.197 184 L CA -0.518 54.243 54.840 -0.131 0.000 1.070 184 L CB 0.145 42.109 42.059 -0.160 0.000 1.349 184 L HN 0.143 nan 8.230 nan 0.000 0.422 185 N N 0.390 118.929 118.700 -0.269 0.000 2.398 185 N HA -0.006 4.732 4.740 -0.003 0.000 0.188 185 N C 0.543 175.623 175.510 -0.717 0.000 1.122 185 N CA 0.544 53.323 53.050 -0.451 0.000 0.866 185 N CB 0.236 38.486 38.487 -0.395 0.000 0.970 185 N HN 0.508 nan 8.380 nan 0.000 0.462 186 H N -1.037 117.914 119.070 -0.199 0.000 2.767 186 H HA 0.258 4.812 4.556 -0.004 0.000 0.235 186 H C -0.412 174.776 175.328 -0.234 0.000 1.256 186 H CA -0.118 55.875 56.048 -0.090 0.000 0.957 186 H CB 0.344 30.098 29.762 -0.013 0.000 2.117 186 H HN -0.144 nan 8.280 nan 0.000 0.602 187 T N 0.946 115.145 114.554 -0.592 0.000 2.812 187 T HA 0.339 4.687 4.350 -0.003 0.000 0.282 187 T C -0.698 173.281 174.700 -1.202 0.000 0.990 187 T CA -0.420 61.157 62.100 -0.871 0.000 0.960 187 T CB 1.356 69.484 68.868 -1.234 0.000 0.948 187 T HN 0.229 nan 8.240 nan 0.000 0.438 188 W N 2.014 122.974 121.300 -0.566 0.000 3.138 188 W HA 0.538 5.197 4.660 -0.003 0.000 0.331 188 W C 0.627 176.995 176.519 -0.252 0.000 1.166 188 W CA -0.809 56.340 57.345 -0.326 0.000 1.212 188 W CB 1.143 30.432 29.460 -0.284 0.000 1.399 188 W HN 0.515 nan 8.180 nan 0.000 0.514 189 I N 1.646 122.317 120.570 0.168 0.000 2.400 189 I HA -0.072 4.096 4.170 -0.003 0.000 0.248 189 I C 0.431 176.571 176.117 0.038 0.000 1.109 189 I CA 0.929 62.275 61.300 0.077 0.000 1.425 189 I CB -0.030 38.034 38.000 0.107 0.000 1.094 189 I HN 0.274 nan 8.210 nan 0.000 0.425 190 N N 1.235 120.001 118.700 0.110 0.000 2.479 190 N HA 0.235 4.973 4.740 -0.003 0.000 0.261 190 N C -0.869 174.550 175.510 -0.151 0.000 0.979 190 N CA -0.243 52.797 53.050 -0.017 0.000 0.930 190 N CB 2.356 40.838 38.487 -0.008 0.000 1.172 190 N HN -0.200 nan 8.380 nan 0.000 0.499 191 V N 4.761 124.494 119.914 -0.300 0.000 2.450 191 V HA 0.091 4.209 4.120 -0.003 0.000 0.281 191 V C -1.442 174.325 176.094 -0.545 0.000 1.019 191 V CA -0.748 61.237 62.300 -0.526 0.000 1.062 191 V CB -0.098 31.393 31.823 -0.554 0.000 0.979 191 V HN 0.502 nan 8.190 nan 0.000 0.477 192 P HA 0.305 nan 4.420 nan 0.000 0.276 192 P C -2.310 174.767 177.300 -0.373 0.000 1.252 192 P CA -1.980 60.749 63.100 -0.618 0.000 0.802 192 P CB 0.705 31.879 31.700 -0.876 0.000 1.035 193 P HA -0.204 nan 4.420 nan 0.000 0.216 193 P C 1.454 178.679 177.300 -0.125 0.000 1.154 193 P CA 2.246 65.261 63.100 -0.142 0.000 0.865 193 P CB -0.509 31.130 31.700 -0.102 0.000 0.789 194 A N -0.459 122.275 122.820 -0.144 0.000 2.070 194 A HA -0.185 4.133 4.320 -0.003 0.000 0.220 194 A C 1.988 179.524 177.584 -0.080 0.000 1.159 194 A CA 1.503 53.485 52.037 -0.092 0.000 0.656 194 A CB -0.696 18.260 19.000 -0.074 0.000 0.800 194 A HN 0.130 nan 8.150 nan 0.000 0.453 195 E N -0.877 119.236 120.200 -0.145 0.000 2.489 195 E HA 0.019 4.367 4.350 -0.003 0.000 0.204 195 E C 1.360 177.914 176.600 -0.077 0.000 1.006 195 E CA 0.077 56.410 56.400 -0.112 0.000 0.936 195 E CB 0.039 29.618 29.700 -0.201 0.000 1.002 195 E HN 0.743 nan 8.360 nan 0.000 0.488 196 E N 1.497 121.654 120.200 -0.071 0.000 2.097 196 E HA -0.243 4.105 4.350 -0.003 0.000 0.196 196 E C 1.952 178.572 176.600 0.033 0.000 1.000 196 E CA 1.742 58.142 56.400 0.000 0.000 0.804 196 E CB -0.136 29.560 29.700 -0.006 0.000 0.740 196 E HN 0.228 nan 8.360 nan 0.000 0.454 197 K N 0.384 120.796 120.400 0.021 0.000 2.209 197 K HA -0.087 4.231 4.320 -0.003 0.000 0.204 197 K C 1.424 178.047 176.600 0.039 0.000 1.048 197 K CA 1.358 57.667 56.287 0.036 0.000 0.940 197 K CB 0.018 32.533 32.500 0.025 0.000 0.729 197 K HN -0.015 nan 8.250 nan 0.000 0.451 198 N N -0.147 118.569 118.700 0.027 0.000 2.373 198 N HA -0.069 4.669 4.740 -0.003 0.000 0.181 198 N C -0.585 174.956 175.510 0.051 0.000 1.082 198 N CA 0.194 53.257 53.050 0.022 0.000 0.885 198 N CB 0.103 38.585 38.487 -0.009 0.000 0.977 198 N HN 0.193 nan 8.380 nan 0.000 0.462 199 Y N 2.971 123.196 120.300 -0.126 0.000 2.539 199 Y HA 0.399 4.947 4.550 -0.004 0.000 0.352 199 Y C 0.107 175.912 175.900 -0.159 0.000 1.004 199 Y CA -1.835 56.148 58.100 -0.194 0.000 1.278 199 Y CB -0.543 37.736 38.460 -0.301 0.000 1.136 199 Y HN -0.057 nan 8.280 nan 0.000 0.528 200 A N 6.233 129.111 122.820 0.098 0.000 2.498 200 A HA 0.100 4.418 4.320 -0.003 0.000 0.239 200 A C -0.507 177.105 177.584 0.047 0.000 1.068 200 A CA -0.313 51.757 52.037 0.054 0.000 0.766 200 A CB 0.007 18.983 19.000 -0.041 0.000 1.003 200 A HN 0.868 nan 8.150 nan 0.000 0.497 201 W N 1.061 122.377 121.300 0.027 0.000 2.218 201 W HA 0.463 5.121 4.660 -0.003 0.000 0.326 201 W C 0.953 177.206 176.519 -0.442 0.000 1.276 201 W CA 0.713 57.885 57.345 -0.288 0.000 1.210 201 W CB 0.915 30.034 29.460 -0.568 0.000 1.143 201 W HN 0.929 nan 8.180 nan 0.000 0.563 202 G N 1.354 109.958 108.800 -0.326 0.000 2.477 202 G HA2 0.508 4.466 3.960 -0.003 0.000 0.304 202 G HA3 0.508 4.466 3.960 -0.003 0.000 0.304 202 G C -2.143 172.386 174.900 -0.618 0.000 1.175 202 G CA -0.545 44.086 45.100 -0.782 0.000 0.907 202 G HN 0.428 nan 8.290 nan 0.000 0.509 203 Y N -0.156 120.059 120.300 -0.141 0.000 2.327 203 Y HA 0.466 5.014 4.550 -0.004 0.000 0.325 203 Y C 0.415 176.307 175.900 -0.013 0.000 0.999 203 Y CA -0.784 57.289 58.100 -0.044 0.000 1.195 203 Y CB 1.966 40.406 38.460 -0.033 0.000 1.132 203 Y HN 0.480 nan 8.280 nan 0.000 0.455 204 R N 2.865 123.423 120.500 0.098 0.000 2.393 204 R HA 0.329 4.667 4.340 -0.003 0.000 0.315 204 R C -0.515 175.829 176.300 0.074 0.000 0.952 204 R CA -0.383 55.766 56.100 0.082 0.000 0.842 204 R CB 0.655 30.992 30.300 0.062 0.000 1.163 204 R HN 0.886 nan 8.270 nan 0.000 0.450 205 E N 2.876 123.117 120.200 0.069 0.000 2.269 205 E HA -0.263 4.085 4.350 -0.003 0.000 0.223 205 E C 0.604 177.238 176.600 0.057 0.000 1.244 205 E CA 0.704 57.135 56.400 0.051 0.000 0.713 205 E CB -1.172 28.548 29.700 0.035 0.000 1.178 205 E HN 1.186 nan 8.360 nan 0.000 0.370 206 G N -0.347 108.506 108.800 0.089 0.000 2.196 206 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.268 206 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.268 206 G C 0.190 175.178 174.900 0.147 0.000 0.975 206 G CA 0.928 46.088 45.100 0.101 0.000 0.648 206 G HN 0.167 nan 8.290 nan 0.000 0.538 207 K N 0.843 121.305 120.400 0.103 0.000 2.227 207 K HA 0.666 4.984 4.320 -0.003 0.000 0.280 207 K C 0.512 177.071 176.600 -0.068 0.000 1.041 207 K CA 0.136 56.433 56.287 0.018 0.000 0.905 207 K CB 1.483 33.971 32.500 -0.019 0.000 1.068 207 K HN 0.608 nan 8.250 nan 0.000 0.470 208 A N 3.044 125.716 122.820 -0.246 0.000 2.484 208 A HA 0.322 4.640 4.320 -0.003 0.000 0.268 208 A C 0.285 177.676 177.584 -0.322 0.000 1.114 208 A CA -0.400 51.263 52.037 -0.624 0.000 0.780 208 A CB -0.340 18.101 19.000 -0.932 0.000 1.061 208 A HN 0.508 nan 8.150 nan 0.000 0.505 209 V N 1.277 121.123 119.914 -0.114 0.000 2.876 209 V HA 0.687 4.805 4.120 -0.003 0.000 0.312 209 V C -0.547 175.663 176.094 0.193 0.000 1.085 209 V CA -0.860 61.498 62.300 0.098 0.000 0.945 209 V CB 1.282 33.148 31.823 0.071 0.000 1.017 209 V HN 0.923 nan 8.190 nan 0.000 0.428 210 H N 0.728 119.925 119.070 0.213 0.000 2.670 210 H HA 0.672 5.226 4.556 -0.003 0.000 0.361 210 H C -0.382 175.043 175.328 0.160 0.000 1.169 210 H CA -0.990 55.117 56.048 0.097 0.000 1.198 210 H CB 2.283 31.952 29.762 -0.154 0.000 1.700 210 H HN 0.783 nan 8.280 nan 0.000 0.542 211 V N 2.186 122.293 119.914 0.323 0.000 2.694 211 V HA -0.018 4.100 4.120 -0.003 0.000 0.306 211 V C -0.274 175.945 176.094 0.208 0.000 1.054 211 V CA 0.294 62.743 62.300 0.249 0.000 1.161 211 V CB 0.667 32.643 31.823 0.254 0.000 0.916 211 V HN 0.745 nan 8.190 nan 0.000 0.490 212 S N 7.606 123.414 115.700 0.180 0.000 2.562 212 S HA 0.485 4.953 4.470 -0.003 0.000 0.275 212 S C -2.325 172.366 174.600 0.151 0.000 1.281 212 S CA -0.770 57.517 58.200 0.144 0.000 1.045 212 S CB 1.073 64.339 63.200 0.111 0.000 0.962 212 S HN 0.837 nan 8.310 nan 0.000 0.503 213 P HA 0.361 nan 4.420 nan 0.000 0.265 213 P C -0.030 177.323 177.300 0.088 0.000 1.187 213 P CA 0.127 63.273 63.100 0.077 0.000 0.766 213 P CB 0.262 31.990 31.700 0.046 0.000 0.820 214 G N 0.308 109.152 108.800 0.074 0.000 2.698 214 G HA2 0.561 4.519 3.960 -0.003 0.000 0.293 214 G HA3 0.561 4.519 3.960 -0.003 0.000 0.293 214 G C -1.348 173.556 174.900 0.007 0.000 1.437 214 G CA -0.477 44.671 45.100 0.081 0.000 0.852 214 G HN 0.542 nan 8.290 nan 0.000 0.499 215 A N 0.495 123.311 122.820 -0.006 0.000 2.520 215 A HA 0.524 4.842 4.320 -0.003 0.000 0.245 215 A C 1.389 178.930 177.584 -0.071 0.000 1.072 215 A CA 0.516 52.528 52.037 -0.042 0.000 0.761 215 A CB -0.435 18.540 19.000 -0.041 0.000 1.004 215 A HN 1.748 nan 8.150 nan 0.000 0.499 216 L N 0.484 121.628 121.223 -0.132 0.000 4.001 216 L HA -0.318 4.020 4.340 -0.003 0.000 0.413 216 L C 1.139 177.797 176.870 -0.353 0.000 1.185 216 L CA 0.659 55.370 54.840 -0.216 0.000 0.963 216 L CB -1.815 40.170 42.059 -0.122 0.000 1.976 216 L HN 0.997 nan 8.230 nan 0.000 0.939 217 D N 0.198 120.339 120.400 -0.431 0.000 2.117 217 D HA -0.123 4.515 4.640 -0.003 0.000 0.198 217 D C 1.966 177.811 176.300 -0.759 0.000 0.982 217 D CA 1.391 54.839 54.000 -0.921 0.000 0.828 217 D CB -0.089 40.343 40.800 -0.613 0.000 0.967 217 D HN 0.445 nan 8.370 nan 0.000 0.464 218 A N 0.817 123.375 122.820 -0.436 0.000 1.908 218 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 218 A C 2.110 179.487 177.584 -0.345 0.000 1.181 218 A CA 1.910 53.782 52.037 -0.275 0.000 0.627 218 A CB -0.684 18.239 19.000 -0.127 0.000 0.818 218 A HN 0.205 nan 8.150 nan 0.000 0.445 219 E N -0.468 119.319 120.200 -0.687 0.000 2.208 219 E HA 0.134 4.482 4.350 -0.003 0.000 0.193 219 E C 1.925 178.368 176.600 -0.261 0.000 0.988 219 E CA 1.170 57.099 56.400 -0.784 0.000 0.828 219 E CB -0.193 28.980 29.700 -0.877 0.000 0.763 219 E HN 0.605 nan 8.360 nan 0.000 0.478 220 A N -0.477 122.197 122.820 -0.243 0.000 2.013 220 A HA 0.107 4.425 4.320 -0.003 0.000 0.204 220 A C 0.943 178.616 177.584 0.148 0.000 1.262 220 A CA 0.583 52.614 52.037 -0.011 0.000 0.800 220 A CB 0.027 19.085 19.000 0.096 0.000 0.909 220 A HN 0.399 nan 8.150 nan 0.000 0.472 221 Y N -4.262 116.059 120.300 0.034 0.000 2.957 221 Y HA 0.469 5.017 4.550 -0.004 0.000 0.274 221 Y C 0.929 176.852 175.900 0.038 0.000 1.065 221 Y CA -0.296 57.840 58.100 0.061 0.000 1.273 221 Y CB -0.336 38.167 38.460 0.071 0.000 1.358 221 Y HN 0.021 nan 8.280 nan 0.000 0.585 222 G N 0.978 109.711 108.800 -0.112 0.000 3.434 222 G HA2 0.390 4.348 3.960 -0.003 0.000 0.258 222 G HA3 0.390 4.348 3.960 -0.003 0.000 0.258 222 G C -0.372 174.492 174.900 -0.060 0.000 1.128 222 G CA -0.008 45.032 45.100 -0.100 0.000 0.792 222 G HN 0.102 nan 8.290 nan 0.000 0.539 223 V N 0.599 120.482 119.914 -0.052 0.000 2.509 223 V HA 0.409 4.527 4.120 -0.003 0.000 0.284 223 V C -0.266 175.719 176.094 -0.182 0.000 1.047 223 V CA -0.495 61.717 62.300 -0.147 0.000 0.952 223 V CB 1.444 33.099 31.823 -0.278 0.000 0.988 223 V HN 0.162 nan 8.190 nan 0.000 0.469 224 K N 2.515 122.762 120.400 -0.255 0.000 2.259 224 K HA 0.804 5.122 4.320 -0.003 0.000 0.252 224 K C -0.537 175.906 176.600 -0.263 0.000 0.936 224 K CA -0.219 55.900 56.287 -0.279 0.000 0.810 224 K CB 2.002 34.218 32.500 -0.473 0.000 1.143 224 K HN 0.683 nan 8.250 nan 0.000 0.427 225 S N 0.112 115.732 115.700 -0.134 0.000 2.588 225 S HA 0.578 5.046 4.470 -0.003 0.000 0.269 225 S C -1.198 173.466 174.600 0.107 0.000 1.157 225 S CA -0.743 57.403 58.200 -0.089 0.000 0.824 225 S CB 1.019 64.134 63.200 -0.142 0.000 1.126 225 S HN 0.693 nan 8.310 nan 0.000 0.464 226 T N 0.405 115.026 114.554 0.112 0.000 2.912 226 T HA 0.537 4.885 4.350 -0.003 0.000 0.280 226 T C 1.280 176.103 174.700 0.205 0.000 0.989 226 T CA -0.556 61.663 62.100 0.198 0.000 0.995 226 T CB 0.794 69.720 68.868 0.096 0.000 1.077 226 T HN 0.423 nan 8.240 nan 0.000 0.531 227 I N 0.845 121.551 120.570 0.228 0.000 2.286 227 I HA -0.062 4.106 4.170 -0.003 0.000 0.248 227 I C 2.441 178.717 176.117 0.265 0.000 1.115 227 I CA 1.484 62.929 61.300 0.241 0.000 1.392 227 I CB -0.551 37.617 38.000 0.280 0.000 1.065 227 I HN 0.807 nan 8.210 nan 0.000 0.418 228 E N 0.061 120.308 120.200 0.078 0.000 2.031 228 E HA -0.247 4.101 4.350 -0.003 0.000 0.193 228 E C 1.792 178.498 176.600 0.177 0.000 0.994 228 E CA 1.621 58.057 56.400 0.059 0.000 0.800 228 E CB -0.296 29.318 29.700 -0.143 0.000 0.752 228 E HN 0.496 nan 8.360 nan 0.000 0.447 229 D N 0.271 120.751 120.400 0.133 0.000 2.117 229 D HA -0.137 4.501 4.640 -0.003 0.000 0.197 229 D C 1.873 178.306 176.300 0.220 0.000 0.987 229 D CA 1.005 55.084 54.000 0.131 0.000 0.829 229 D CB -0.076 40.746 40.800 0.038 0.000 0.961 229 D HN 0.065 nan 8.370 nan 0.000 0.460 230 M N 0.291 120.038 119.600 0.245 0.000 2.229 230 M HA -0.006 4.472 4.480 -0.003 0.000 0.264 230 M C 2.216 178.709 176.300 0.322 0.000 1.063 230 M CA 0.676 56.176 55.300 0.334 0.000 1.114 230 M CB -1.076 31.702 32.600 0.297 0.000 1.387 230 M HN -0.017 nan 8.290 nan 0.000 0.420 231 A N -0.030 122.954 122.820 0.273 0.000 1.883 231 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 231 A C 2.378 180.039 177.584 0.128 0.000 1.186 231 A CA 1.960 54.109 52.037 0.188 0.000 0.624 231 A CB -0.752 18.381 19.000 0.222 0.000 0.822 231 A HN 0.447 nan 8.150 nan 0.000 0.444 232 R N -1.364 119.238 120.500 0.171 0.000 2.105 232 R HA -0.198 4.139 4.340 -0.003 0.000 0.239 232 R C 2.167 178.565 176.300 0.165 0.000 1.135 232 R CA 1.735 57.916 56.100 0.134 0.000 0.967 232 R CB -0.369 30.021 30.300 0.149 0.000 0.861 232 R HN 0.855 nan 8.270 nan 0.000 0.442 233 W N 0.380 121.703 121.300 0.039 0.000 2.355 233 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 233 W C 1.471 177.930 176.519 -0.101 0.000 1.206 233 W CA 1.249 58.607 57.345 0.021 0.000 1.284 233 W CB -0.109 29.413 29.460 0.104 0.000 1.145 233 W HN -0.039 nan 8.180 nan 0.000 0.502 234 V N 1.152 120.975 119.914 -0.153 0.000 2.295 234 V HA -0.352 3.766 4.120 -0.003 0.000 0.246 234 V C 2.397 178.140 176.094 -0.585 0.000 1.049 234 V CA 2.446 64.445 62.300 -0.503 0.000 1.024 234 V CB -1.261 30.402 31.823 -0.267 0.000 0.648 234 V HN 0.171 nan 8.190 nan 0.000 0.447 235 Q N 0.651 120.267 119.800 -0.307 0.000 2.096 235 Q HA -0.173 4.165 4.340 -0.003 0.000 0.204 235 Q C 2.326 178.143 176.000 -0.306 0.000 0.982 235 Q CA 2.376 58.018 55.803 -0.268 0.000 0.850 235 Q CB -0.589 28.066 28.738 -0.138 0.000 0.901 235 Q HN 0.647 nan 8.270 nan 0.000 0.422 236 S N 0.430 115.961 115.700 -0.281 0.000 2.383 236 S HA -0.047 4.421 4.470 -0.003 0.000 0.227 236 S C 1.515 175.868 174.600 -0.411 0.000 1.026 236 S CA 1.151 59.197 58.200 -0.256 0.000 0.981 236 S CB -0.245 62.882 63.200 -0.122 0.000 0.818 236 S HN 0.481 nan 8.310 nan 0.000 0.472 237 N N 0.946 119.228 118.700 -0.696 0.000 2.415 237 N HA 0.176 4.914 4.740 -0.003 0.000 0.176 237 N C 1.526 176.571 175.510 -0.775 0.000 1.042 237 N CA 0.353 52.914 53.050 -0.815 0.000 0.902 237 N CB -0.064 37.707 38.487 -1.194 0.000 0.986 237 N HN 0.323 nan 8.380 nan 0.000 0.447 238 L N 0.423 121.161 121.223 -0.808 0.000 2.156 238 L HA -0.023 4.315 4.340 -0.003 0.000 0.208 238 L C 0.494 177.198 176.870 -0.276 0.000 1.095 238 L CA 1.172 55.712 54.840 -0.499 0.000 0.770 238 L CB 0.141 41.937 42.059 -0.439 0.000 0.914 238 L HN -0.074 nan 8.230 nan 0.000 0.439 239 K N -0.898 119.347 120.400 -0.259 0.000 2.992 239 K HA 0.180 4.498 4.320 -0.003 0.000 0.178 239 K C -1.952 174.560 176.600 -0.147 0.000 1.122 239 K CA -1.017 55.167 56.287 -0.170 0.000 0.926 239 K CB 1.337 33.751 32.500 -0.144 0.000 1.121 239 K HN -0.180 nan 8.250 nan 0.000 0.610 240 P HA -0.142 nan 4.420 nan 0.000 0.225 240 P C 0.830 178.088 177.300 -0.070 0.000 1.148 240 P CA 0.850 63.887 63.100 -0.106 0.000 0.779 240 P CB 0.282 31.927 31.700 -0.091 0.000 0.780 241 L N -0.482 120.700 121.223 -0.069 0.000 2.395 241 L HA -0.021 4.317 4.340 -0.003 0.000 0.218 241 L C 1.667 178.509 176.870 -0.047 0.000 1.130 241 L CA 0.913 55.722 54.840 -0.051 0.000 0.826 241 L CB -0.744 41.285 42.059 -0.049 0.000 0.941 241 L HN -0.126 nan 8.230 nan 0.000 0.451 242 D N 0.070 120.437 120.400 -0.056 0.000 2.363 242 D HA 0.047 4.685 4.640 -0.003 0.000 0.220 242 D C 0.720 176.998 176.300 -0.036 0.000 0.994 242 D CA 0.525 54.496 54.000 -0.047 0.000 0.890 242 D CB 0.279 41.045 40.800 -0.056 0.000 0.906 242 D HN 0.091 nan 8.370 nan 0.000 0.530 243 I N 2.068 122.618 120.570 -0.034 0.000 2.396 243 I HA 0.027 4.195 4.170 -0.003 0.000 0.289 243 I C 1.303 177.412 176.117 -0.014 0.000 1.056 243 I CA -0.229 61.059 61.300 -0.019 0.000 1.365 243 I CB 0.723 38.714 38.000 -0.014 0.000 1.407 243 I HN -0.164 nan 8.210 nan 0.000 0.509 244 N N 4.489 123.183 118.700 -0.010 0.000 2.244 244 N HA -0.124 4.614 4.740 -0.003 0.000 0.183 244 N C 0.248 175.754 175.510 -0.007 0.000 1.016 244 N CA 0.766 53.810 53.050 -0.010 0.000 0.866 244 N CB 0.071 38.553 38.487 -0.009 0.000 0.980 244 N HN 0.553 nan 8.380 nan 0.000 0.430 245 E N 1.056 121.254 120.200 -0.003 0.000 2.166 245 E HA 0.109 4.457 4.350 -0.003 0.000 0.279 245 E C 0.693 177.292 176.600 -0.001 0.000 1.095 245 E CA -0.013 56.385 56.400 -0.003 0.000 0.888 245 E CB 0.947 30.647 29.700 0.000 0.000 1.041 245 E HN 0.102 nan 8.360 nan 0.000 0.414 246 K N 1.013 121.411 120.400 -0.003 0.000 2.009 246 K HA -0.185 4.133 4.320 -0.003 0.000 0.210 246 K C 2.042 178.644 176.600 0.003 0.000 1.049 246 K CA 1.986 58.272 56.287 -0.002 0.000 0.929 246 K CB -0.201 32.297 32.500 -0.004 0.000 0.714 246 K HN 0.632 nan 8.250 nan 0.000 0.440 247 T N 0.061 114.617 114.554 0.003 0.000 2.821 247 T HA -0.116 4.232 4.350 -0.003 0.000 0.267 247 T C 1.822 176.533 174.700 0.018 0.000 1.046 247 T CA 0.938 63.043 62.100 0.008 0.000 1.139 247 T CB -0.265 68.603 68.868 0.001 0.000 0.871 247 T HN 0.050 nan 8.240 nan 0.000 0.454 248 L N 1.375 122.609 121.223 0.018 0.000 2.027 248 L HA 0.045 4.383 4.340 -0.003 0.000 0.206 248 L C 2.819 179.711 176.870 0.037 0.000 1.074 248 L CA 2.000 56.863 54.840 0.037 0.000 0.745 248 L CB -1.222 40.861 42.059 0.041 0.000 0.898 248 L HN 0.443 nan 8.230 nan 0.000 0.433 249 Q N -0.857 118.954 119.800 0.017 0.000 2.045 249 Q HA -0.305 4.033 4.340 -0.003 0.000 0.206 249 Q C 2.195 178.201 176.000 0.009 0.000 0.991 249 Q CA 2.471 58.275 55.803 0.002 0.000 0.851 249 Q CB -0.183 28.551 28.738 -0.008 0.000 0.911 249 Q HN 0.680 nan 8.270 nan 0.000 0.418 250 Q N -0.657 119.152 119.800 0.016 0.000 2.084 250 Q HA -0.107 4.231 4.340 -0.003 0.000 0.202 250 Q C 2.091 178.120 176.000 0.048 0.000 0.978 250 Q CA 1.174 56.992 55.803 0.024 0.000 0.844 250 Q CB -0.304 28.447 28.738 0.022 0.000 0.898 250 Q HN 0.593 nan 8.270 nan 0.000 0.426 251 G N 1.137 109.973 108.800 0.059 0.000 2.446 251 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.217 251 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.217 251 G C 1.406 176.377 174.900 0.119 0.000 1.168 251 G CA 0.847 46.003 45.100 0.093 0.000 0.771 251 G HN 0.240 nan 8.290 nan 0.000 0.551 252 I N 0.343 120.967 120.570 0.090 0.000 2.179 252 I HA -0.242 3.926 4.170 -0.003 0.000 0.242 252 I C 3.085 179.243 176.117 0.068 0.000 1.088 252 I CA 1.351 62.697 61.300 0.077 0.000 1.357 252 I CB -0.326 37.664 38.000 -0.016 0.000 1.051 252 I HN 0.259 nan 8.210 nan 0.000 0.409 253 Q N 0.485 120.306 119.800 0.035 0.000 2.077 253 Q HA -0.233 4.105 4.340 -0.003 0.000 0.206 253 Q C 2.366 178.403 176.000 0.061 0.000 0.989 253 Q CA 1.605 57.422 55.803 0.023 0.000 0.853 253 Q CB -0.291 28.449 28.738 0.003 0.000 0.907 253 Q HN 0.520 nan 8.270 nan 0.000 0.418 254 L N 0.016 121.299 121.223 0.101 0.000 2.131 254 L HA -0.170 4.168 4.340 -0.003 0.000 0.210 254 L C 2.428 179.459 176.870 0.268 0.000 1.092 254 L CA 0.846 55.784 54.840 0.165 0.000 0.759 254 L CB -0.518 41.646 42.059 0.175 0.000 0.903 254 L HN 0.232 nan 8.230 nan 0.000 0.435 255 A N -0.782 122.195 122.820 0.262 0.000 2.014 255 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 255 A C 2.039 179.861 177.584 0.398 0.000 1.163 255 A CA 1.042 53.292 52.037 0.355 0.000 0.652 255 A CB -0.228 19.014 19.000 0.402 0.000 0.808 255 A HN 0.490 nan 8.150 nan 0.000 0.449 256 Q N 0.249 120.196 119.800 0.245 0.000 2.320 256 Q HA 0.179 4.517 4.340 -0.003 0.000 0.201 256 Q C -0.149 175.877 176.000 0.043 0.000 0.910 256 Q CA -0.306 55.576 55.803 0.133 0.000 0.946 256 Q CB 0.323 29.058 28.738 -0.006 0.000 1.062 256 Q HN 0.484 nan 8.270 nan 0.000 0.503 257 S N 1.097 116.809 115.700 0.020 0.000 2.585 257 S HA 0.216 4.684 4.470 -0.003 0.000 0.273 257 S C 0.098 174.503 174.600 -0.324 0.000 1.339 257 S CA -0.217 57.840 58.200 -0.238 0.000 1.028 257 S CB 0.596 63.532 63.200 -0.439 0.000 0.906 257 S HN 0.238 nan 8.310 nan 0.000 0.528 258 R N 1.599 121.870 120.500 -0.381 0.000 2.198 258 R HA 0.250 4.588 4.340 -0.003 0.000 0.339 258 R C -0.403 175.713 176.300 -0.306 0.000 1.020 258 R CA -0.154 55.830 56.100 -0.194 0.000 0.864 258 R CB 0.390 30.549 30.300 -0.234 0.000 1.105 258 R HN 0.696 nan 8.270 nan 0.000 0.463 259 Y N 0.616 120.914 120.300 -0.002 0.000 2.479 259 Y HA 0.148 4.698 4.550 -0.000 0.000 0.283 259 Y C 0.173 175.764 175.900 -0.515 0.000 1.109 259 Y CA 0.295 58.231 58.100 -0.274 0.000 1.239 259 Y CB 0.555 38.864 38.460 -0.251 0.000 1.108 259 Y HN 0.462 nan 8.280 nan 0.000 0.548 260 W N -0.245 121.223 121.300 0.280 0.000 3.107 260 W HA 0.562 5.220 4.660 -0.004 0.000 0.331 260 W C -0.907 175.730 176.519 0.196 0.000 1.204 260 W CA -0.966 56.501 57.345 0.204 0.000 1.184 260 W CB 1.171 30.732 29.460 0.168 0.000 1.421 260 W HN -0.469 nan 8.180 nan 0.000 0.544 261 Q N 1.698 121.710 119.800 0.354 0.000 2.340 261 Q HA 0.621 4.959 4.340 -0.003 0.000 0.268 261 Q C -0.834 175.200 176.000 0.057 0.000 1.031 261 Q CA -0.498 55.357 55.803 0.087 0.000 0.804 261 Q CB 2.153 30.879 28.738 -0.021 0.000 1.286 261 Q HN 0.514 nan 8.270 nan 0.000 0.448 262 T N 0.787 115.327 114.554 -0.025 0.000 2.879 262 T HA 0.690 5.038 4.350 -0.003 0.000 0.290 262 T C 0.644 175.292 174.700 -0.087 0.000 0.993 262 T CA 0.354 62.435 62.100 -0.033 0.000 0.975 262 T CB 1.448 70.312 68.868 -0.007 0.000 0.981 262 T HN 0.956 nan 8.240 nan 0.000 0.439 263 G N 4.614 113.364 108.800 -0.082 0.000 2.622 263 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.307 263 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.307 263 G C 0.341 175.151 174.900 -0.149 0.000 1.226 263 G CA 0.774 45.818 45.100 -0.093 0.000 0.997 263 G HN 1.254 nan 8.290 nan 0.000 0.551 264 D N -0.103 120.210 120.400 -0.144 0.000 2.388 264 D HA 0.318 4.956 4.640 -0.003 0.000 0.221 264 D C 1.047 177.209 176.300 -0.230 0.000 1.133 264 D CA 0.125 54.017 54.000 -0.180 0.000 0.831 264 D CB 0.114 40.854 40.800 -0.100 0.000 0.962 264 D HN 0.483 nan 8.370 nan 0.000 0.502 265 M N 0.921 120.383 119.600 -0.230 0.000 2.423 265 M HA 0.392 4.870 4.480 -0.003 0.000 0.335 265 M C -1.741 174.403 176.300 -0.259 0.000 1.177 265 M CA -0.579 54.655 55.300 -0.111 0.000 1.038 265 M CB 1.539 34.181 32.600 0.070 0.000 1.641 265 M HN -0.136 nan 8.290 nan 0.000 0.455 266 Y N 1.718 122.127 120.300 0.181 0.000 2.409 266 Y HA 0.392 4.935 4.550 -0.012 0.000 0.343 266 Y C -0.222 175.838 175.900 0.267 0.000 0.973 266 Y CA -0.758 57.462 58.100 0.201 0.000 1.064 266 Y CB 1.494 40.038 38.460 0.140 0.000 1.207 266 Y HN 0.574 nan 8.280 nan 0.000 0.452 267 Q N 2.001 122.081 119.800 0.466 0.000 2.294 267 Q HA 0.530 4.868 4.340 -0.003 0.000 0.257 267 Q C 0.052 176.344 176.000 0.487 0.000 0.955 267 Q CA -0.137 55.939 55.803 0.456 0.000 0.936 267 Q CB 1.092 30.110 28.738 0.465 0.000 1.188 267 Q HN 0.900 nan 8.270 nan 0.000 0.420 268 G N 2.781 111.845 108.800 0.439 0.000 2.641 268 G HA2 0.457 4.415 3.960 -0.003 0.000 0.239 268 G HA3 0.457 4.415 3.960 -0.003 0.000 0.239 268 G C -0.871 174.207 174.900 0.296 0.000 1.402 268 G CA -0.836 44.549 45.100 0.474 0.000 1.046 268 G HN 0.610 nan 8.290 nan 0.000 0.565 269 L N 1.297 122.672 121.223 0.253 0.000 2.302 269 L HA 0.417 4.755 4.340 -0.003 0.000 0.285 269 L C 1.432 178.362 176.870 0.100 0.000 1.090 269 L CA 0.540 55.408 54.840 0.048 0.000 0.866 269 L CB 0.252 42.331 42.059 0.033 0.000 1.244 269 L HN 1.050 nan 8.230 nan 0.000 0.435 270 G N 2.046 110.875 108.800 0.048 0.000 3.329 270 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.220 270 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.220 270 G C 0.025 174.968 174.900 0.071 0.000 1.358 270 G CA -0.240 44.876 45.100 0.027 0.000 0.856 270 G HN 0.510 nan 8.290 nan 0.000 0.551 271 W N 2.314 123.753 121.300 0.232 0.000 2.170 271 W HA 0.560 5.219 4.660 -0.001 0.000 0.342 271 W C 0.826 177.499 176.519 0.257 0.000 1.294 271 W CA -0.110 57.368 57.345 0.222 0.000 1.246 271 W CB 0.381 29.943 29.460 0.169 0.000 1.156 271 W HN 0.322 nan 8.180 nan 0.000 0.572 272 E N 1.585 122.145 120.200 0.600 0.000 2.256 272 E HA 0.551 4.899 4.350 -0.003 0.000 0.267 272 E C -0.843 176.068 176.600 0.519 0.000 0.892 272 E CA -1.119 55.597 56.400 0.527 0.000 0.775 272 E CB 1.705 31.704 29.700 0.498 0.000 1.207 272 E HN 0.173 nan 8.360 nan 0.000 0.420 273 M N 2.009 121.858 119.600 0.416 0.000 2.572 273 M HA 0.494 4.972 4.480 -0.003 0.000 0.299 273 M C -1.535 174.988 176.300 0.372 0.000 1.205 273 M CA -0.425 55.060 55.300 0.309 0.000 0.876 273 M CB 1.690 34.409 32.600 0.198 0.000 1.728 273 M HN 0.289 nan 8.290 nan 0.000 0.458 274 L N 0.443 121.852 121.223 0.310 0.000 2.393 274 L HA 0.537 4.875 4.340 -0.003 0.000 0.260 274 L C -0.808 176.236 176.870 0.289 0.000 1.002 274 L CA -0.706 54.319 54.840 0.309 0.000 0.818 274 L CB 1.810 43.953 42.059 0.140 0.000 1.369 274 L HN 0.545 nan 8.230 nan 0.000 0.412 275 D N 1.015 121.581 120.400 0.277 0.000 2.488 275 D HA -0.078 4.560 4.640 -0.003 0.000 0.238 275 D C -0.763 175.678 176.300 0.235 0.000 1.138 275 D CA 0.321 54.444 54.000 0.205 0.000 0.873 275 D CB 0.948 41.839 40.800 0.150 0.000 1.183 275 D HN 0.367 nan 8.370 nan 0.000 0.458 276 W N 4.817 126.176 121.300 0.097 0.000 2.351 276 W HA 0.241 4.906 4.660 0.008 0.000 0.311 276 W C -2.227 174.344 176.519 0.086 0.000 1.168 276 W CA -1.769 55.650 57.345 0.123 0.000 1.200 276 W CB 1.053 30.598 29.460 0.140 0.000 1.221 276 W HN 0.238 nan 8.180 nan 0.000 0.519 277 P HA 0.141 nan 4.420 nan 0.000 0.275 277 P C -0.523 176.457 177.300 -0.533 0.000 1.228 277 P CA -0.042 62.303 63.100 -1.259 0.000 0.786 277 P CB 1.505 32.618 31.700 -0.977 0.000 0.927 278 V N -0.362 119.265 119.914 -0.478 0.000 2.837 278 V HA 0.415 4.532 4.120 -0.003 0.000 0.310 278 V C 0.508 176.321 176.094 -0.469 0.000 1.059 278 V CA -1.072 61.025 62.300 -0.338 0.000 1.004 278 V CB 0.921 32.527 31.823 -0.362 0.000 1.045 278 V HN 0.531 nan 8.190 nan 0.000 0.465 279 N N 4.238 122.694 118.700 -0.406 0.000 2.401 279 N HA 0.271 5.009 4.740 -0.003 0.000 0.255 279 N C -1.305 173.831 175.510 -0.623 0.000 1.110 279 N CA -2.131 50.661 53.050 -0.430 0.000 0.949 279 N CB 1.365 39.685 38.487 -0.279 0.000 1.110 279 N HN 0.479 nan 8.380 nan 0.000 0.490 280 P HA -0.134 nan 4.420 nan 0.000 0.215 280 P C 0.501 177.419 177.300 -0.637 0.000 1.153 280 P CA 1.138 63.528 63.100 -1.184 0.000 0.853 280 P CB 0.466 31.192 31.700 -1.623 0.000 0.788 281 D N -0.345 119.794 120.400 -0.435 0.000 2.182 281 D HA -0.129 4.509 4.640 -0.003 0.000 0.201 281 D C 2.161 178.320 176.300 -0.235 0.000 0.986 281 D CA 1.275 55.112 54.000 -0.272 0.000 0.847 281 D CB -0.385 40.297 40.800 -0.198 0.000 0.942 281 D HN 0.189 nan 8.370 nan 0.000 0.467 282 S N 0.685 116.228 115.700 -0.261 0.000 2.356 282 S HA -0.134 4.334 4.470 -0.003 0.000 0.223 282 S C 2.269 176.762 174.600 -0.178 0.000 1.032 282 S CA 1.128 59.208 58.200 -0.200 0.000 1.005 282 S CB -0.228 62.853 63.200 -0.199 0.000 0.867 282 S HN 0.371 nan 8.310 nan 0.000 0.449 283 I N -0.664 119.750 120.570 -0.259 0.000 2.353 283 I HA 0.030 4.198 4.170 -0.003 0.000 0.248 283 I C 2.208 178.268 176.117 -0.095 0.000 1.119 283 I CA 1.050 62.253 61.300 -0.162 0.000 1.417 283 I CB -0.586 37.218 38.000 -0.327 0.000 1.078 283 I HN 0.223 nan 8.210 nan 0.000 0.421 284 I N 2.201 122.665 120.570 -0.177 0.000 2.113 284 I HA -0.271 3.897 4.170 -0.003 0.000 0.238 284 I C 2.297 178.356 176.117 -0.097 0.000 1.070 284 I CA 2.221 63.443 61.300 -0.129 0.000 1.332 284 I CB -0.687 37.224 38.000 -0.149 0.000 1.044 284 I HN 0.296 nan 8.210 nan 0.000 0.402 285 N N 0.404 119.041 118.700 -0.104 0.000 2.142 285 N HA -0.108 4.630 4.740 -0.003 0.000 0.186 285 N C 1.936 177.407 175.510 -0.065 0.000 1.023 285 N CA 1.029 54.030 53.050 -0.080 0.000 0.852 285 N CB -0.327 38.110 38.487 -0.083 0.000 0.998 285 N HN 0.389 nan 8.380 nan 0.000 0.424 286 G N 0.499 109.263 108.800 -0.060 0.000 2.498 286 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.219 286 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.219 286 G C 1.552 176.437 174.900 -0.026 0.000 1.119 286 G CA 1.023 46.102 45.100 -0.035 0.000 0.766 286 G HN 0.427 nan 8.290 nan 0.000 0.552 287 S N -0.354 115.328 115.700 -0.030 0.000 2.496 287 S HA 0.003 4.471 4.470 -0.003 0.000 0.224 287 S C 0.836 175.384 174.600 -0.087 0.000 0.996 287 S CA 0.068 58.237 58.200 -0.052 0.000 0.927 287 S CB -0.048 63.116 63.200 -0.060 0.000 0.774 287 S HN 0.313 nan 8.310 nan 0.000 0.524 288 D N 1.937 122.292 120.400 -0.075 0.000 2.488 288 D HA 0.041 4.679 4.640 -0.003 0.000 0.238 288 D C 0.428 176.682 176.300 -0.077 0.000 1.138 288 D CA 0.084 54.041 54.000 -0.072 0.000 0.873 288 D CB 0.523 41.290 40.800 -0.056 0.000 1.183 288 D HN 0.090 nan 8.370 nan 0.000 0.458 289 N N 2.746 121.399 118.700 -0.078 0.000 2.272 289 N HA -0.189 4.549 4.740 -0.003 0.000 0.185 289 N C 1.630 177.106 175.510 -0.057 0.000 1.014 289 N CA 0.633 53.634 53.050 -0.081 0.000 0.870 289 N CB -0.126 38.320 38.487 -0.069 0.000 0.975 289 N HN 0.587 nan 8.380 nan 0.000 0.433 290 K N 0.836 121.210 120.400 -0.042 0.000 2.211 290 K HA -0.076 4.242 4.320 -0.003 0.000 0.203 290 K C 1.349 177.932 176.600 -0.029 0.000 1.050 290 K CA 0.909 57.180 56.287 -0.028 0.000 0.945 290 K CB 0.015 32.501 32.500 -0.022 0.000 0.732 290 K HN 0.129 nan 8.250 nan 0.000 0.451 291 I N 1.133 121.679 120.570 -0.041 0.000 2.685 291 I HA 0.011 4.179 4.170 -0.003 0.000 0.251 291 I C 2.587 178.674 176.117 -0.049 0.000 1.102 291 I CA 0.980 62.256 61.300 -0.040 0.000 1.442 291 I CB -1.241 36.734 38.000 -0.042 0.000 1.194 291 I HN 0.148 nan 8.210 nan 0.000 0.448 292 A N 0.916 123.689 122.820 -0.078 0.000 2.019 292 A HA -0.061 4.257 4.320 -0.003 0.000 0.219 292 A C 2.121 179.617 177.584 -0.147 0.000 1.164 292 A CA 1.211 53.173 52.037 -0.125 0.000 0.644 292 A CB -0.563 18.323 19.000 -0.190 0.000 0.805 292 A HN 0.438 nan 8.150 nan 0.000 0.449 293 L N -1.132 120.033 121.223 -0.095 0.000 2.640 293 L HA 0.293 4.630 4.340 -0.003 0.000 0.230 293 L C 1.077 177.960 176.870 0.021 0.000 1.123 293 L CA -0.110 54.709 54.840 -0.034 0.000 0.900 293 L CB -0.104 41.940 42.059 -0.024 0.000 1.146 293 L HN 0.340 nan 8.230 nan 0.000 0.484 294 A N 0.736 123.559 122.820 0.005 0.000 2.302 294 A HA 0.695 5.013 4.320 -0.003 0.000 0.285 294 A C 0.406 177.995 177.584 0.009 0.000 1.105 294 A CA -0.223 51.826 52.037 0.021 0.000 0.816 294 A CB 0.531 19.533 19.000 0.003 0.000 1.067 294 A HN 0.182 nan 8.150 nan 0.000 0.489 295 A N 2.101 124.926 122.820 0.009 0.000 2.477 295 A HA 0.570 4.888 4.320 -0.003 0.000 0.246 295 A C 0.326 177.812 177.584 -0.163 0.000 1.078 295 A CA -0.084 51.884 52.037 -0.115 0.000 0.770 295 A CB 0.112 18.974 19.000 -0.229 0.000 1.011 295 A HN 0.726 nan 8.150 nan 0.000 0.494 296 R N 2.260 122.641 120.500 -0.199 0.000 2.621 296 R HA 0.452 4.790 4.340 -0.003 0.000 0.284 296 R C -3.152 173.019 176.300 -0.214 0.000 0.998 296 R CA -2.066 53.936 56.100 -0.164 0.000 0.895 296 R CB 2.016 32.265 30.300 -0.086 0.000 1.195 296 R HN 0.527 nan 8.270 nan 0.000 0.450 297 P HA 0.075 nan 4.420 nan 0.000 0.271 297 P C -0.157 177.089 177.300 -0.090 0.000 1.216 297 P CA -0.216 62.781 63.100 -0.172 0.000 0.771 297 P CB 0.803 32.428 31.700 -0.124 0.000 0.864 298 V N 0.403 120.276 119.914 -0.070 0.000 2.581 298 V HA 0.525 4.643 4.120 -0.003 0.000 0.303 298 V C 0.059 176.278 176.094 0.208 0.000 1.041 298 V CA -1.048 61.292 62.300 0.066 0.000 0.907 298 V CB 1.931 33.745 31.823 -0.016 0.000 0.994 298 V HN 0.420 nan 8.190 nan 0.000 0.442 299 K N 3.065 123.623 120.400 0.262 0.000 2.263 299 K HA 0.690 5.008 4.320 -0.003 0.000 0.272 299 K C 0.213 177.023 176.600 0.349 0.000 1.033 299 K CA -0.319 56.120 56.287 0.253 0.000 0.884 299 K CB 1.312 33.899 32.500 0.144 0.000 1.107 299 K HN 1.132 nan 8.250 nan 0.000 0.460 300 A N 5.379 128.393 122.820 0.323 0.000 2.546 300 A HA 0.132 4.450 4.320 -0.003 0.000 0.243 300 A C 0.100 177.639 177.584 -0.074 0.000 1.063 300 A CA -0.028 51.980 52.037 -0.047 0.000 0.757 300 A CB -0.032 18.927 19.000 -0.068 0.000 0.991 300 A HN 0.647 nan 8.150 nan 0.000 0.503 301 I N 3.984 124.439 120.570 -0.193 0.000 2.307 301 I HA 0.207 4.375 4.170 -0.003 0.000 0.287 301 I C 0.317 176.339 176.117 -0.158 0.000 1.054 301 I CA 0.225 61.459 61.300 -0.110 0.000 1.218 301 I CB 0.150 38.105 38.000 -0.076 0.000 1.398 301 I HN 0.646 nan 8.210 nan 0.000 0.475 302 T N 5.312 119.806 114.554 -0.099 0.000 2.874 302 T HA 0.636 4.984 4.350 -0.003 0.000 0.321 302 T C -1.615 173.048 174.700 -0.061 0.000 1.075 302 T CA -1.211 60.837 62.100 -0.087 0.000 0.966 302 T CB 1.304 70.136 68.868 -0.060 0.000 1.001 302 T HN 0.374 nan 8.240 nan 0.000 0.476 303 P HA 0.547 nan 4.420 nan 0.000 0.280 303 P C -3.061 174.152 177.300 -0.145 0.000 1.272 303 P CA -2.283 60.760 63.100 -0.096 0.000 0.819 303 P CB -0.049 31.609 31.700 -0.071 0.000 1.122 304 P HA 0.035 nan 4.420 nan 0.000 0.264 304 P C -0.270 176.861 177.300 -0.281 0.000 1.183 304 P CA 0.530 63.424 63.100 -0.343 0.000 0.763 304 P CB -0.142 31.196 31.700 -0.603 0.000 0.807 305 T N 6.104 120.494 114.554 -0.273 0.000 2.834 305 T HA 0.217 4.565 4.350 -0.003 0.000 0.298 305 T C -2.048 172.512 174.700 -0.234 0.000 0.966 305 T CA -0.929 61.037 62.100 -0.222 0.000 1.141 305 T CB -0.196 68.534 68.868 -0.230 0.000 0.905 305 T HN 0.279 nan 8.240 nan 0.000 0.535 306 P HA 0.232 nan 4.420 nan 0.000 0.271 306 P C -0.541 176.679 177.300 -0.134 0.000 1.233 306 P CA -0.587 62.428 63.100 -0.142 0.000 0.789 306 P CB 0.293 31.934 31.700 -0.098 0.000 0.951 307 A N 1.716 124.474 122.820 -0.104 0.000 2.572 307 A HA 0.062 4.380 4.320 -0.003 0.000 0.256 307 A C 0.146 177.673 177.584 -0.094 0.000 1.041 307 A CA 0.285 52.267 52.037 -0.091 0.000 0.790 307 A CB -0.950 18.011 19.000 -0.065 0.000 0.947 307 A HN 0.355 nan 8.150 nan 0.000 0.518 308 V N 5.624 125.474 119.914 -0.106 0.000 2.406 308 V HA 0.165 4.283 4.120 -0.003 0.000 0.272 308 V C 1.691 177.746 176.094 -0.064 0.000 1.043 308 V CA -0.050 62.197 62.300 -0.090 0.000 0.915 308 V CB 0.913 32.667 31.823 -0.114 0.000 0.988 308 V HN 1.104 nan 8.190 nan 0.000 0.466 309 R N 4.727 125.197 120.500 -0.050 0.000 2.115 309 R HA -0.014 4.324 4.340 -0.003 0.000 0.230 309 R C 1.154 177.439 176.300 -0.024 0.000 1.111 309 R CA 1.435 57.507 56.100 -0.046 0.000 0.976 309 R CB 0.056 30.329 30.300 -0.044 0.000 0.870 309 R HN 0.743 nan 8.270 nan 0.000 0.445 310 A N 1.436 124.270 122.820 0.023 0.000 3.091 310 A HA 0.331 4.649 4.320 -0.003 0.000 0.264 310 A C -0.870 176.817 177.584 0.171 0.000 1.673 310 A CA -0.214 51.893 52.037 0.116 0.000 1.362 310 A CB 0.118 19.209 19.000 0.152 0.000 1.137 310 A HN 0.245 nan 8.150 nan 0.000 0.617 311 S N 0.581 116.350 115.700 0.114 0.000 2.549 311 S HA 0.485 4.953 4.470 -0.003 0.000 0.280 311 S C -0.982 173.696 174.600 0.130 0.000 1.109 311 S CA -0.576 57.704 58.200 0.133 0.000 0.905 311 S CB 1.164 64.361 63.200 -0.005 0.000 1.081 311 S HN 0.682 nan 8.310 nan 0.000 0.477 312 W N 4.367 125.700 121.300 0.055 0.000 2.342 312 W HA 0.530 5.185 4.660 -0.008 0.000 0.310 312 W C -1.721 174.653 176.519 -0.242 0.000 1.128 312 W CA -0.466 56.843 57.345 -0.060 0.000 1.322 312 W CB 0.444 29.973 29.460 0.116 0.000 1.251 312 W HN 0.337 nan 8.180 nan 0.000 0.439 313 V N 7.598 127.081 119.914 -0.718 0.000 2.459 313 V HA 0.432 4.550 4.120 -0.003 0.000 0.295 313 V C -0.069 175.603 176.094 -0.703 0.000 1.029 313 V CA -0.407 61.430 62.300 -0.771 0.000 0.874 313 V CB 1.309 32.220 31.823 -1.520 0.000 0.985 313 V HN 0.655 nan 8.190 nan 0.000 0.438 314 H N 2.367 121.371 119.070 -0.110 0.000 2.981 314 H HA 0.894 5.450 4.556 0.000 0.000 0.327 314 H C -1.326 174.289 175.328 0.478 0.000 1.342 314 H CA -1.273 54.857 56.048 0.136 0.000 1.123 314 H CB 2.210 32.124 29.762 0.254 0.000 1.851 314 H HN 0.442 nan 8.280 nan 0.000 0.531 315 K N 1.359 121.922 120.400 0.272 0.000 2.575 315 K HA 0.242 4.560 4.320 -0.003 0.000 0.255 315 K C -1.328 175.426 176.600 0.256 0.000 0.953 315 K CA -0.082 56.306 56.287 0.169 0.000 0.840 315 K CB 1.993 34.576 32.500 0.138 0.000 1.303 315 K HN 0.905 nan 8.250 nan 0.000 0.438 316 T N 0.028 114.723 114.554 0.235 0.000 2.913 316 T HA 0.827 5.175 4.350 -0.003 0.000 0.287 316 T C 0.354 175.155 174.700 0.168 0.000 1.008 316 T CA -0.426 61.829 62.100 0.258 0.000 1.067 316 T CB 1.536 70.448 68.868 0.073 0.000 0.996 316 T HN 0.643 nan 8.240 nan 0.000 0.513 317 G N -0.364 108.539 108.800 0.172 0.000 2.766 317 G HA2 0.701 4.659 3.960 -0.003 0.000 0.297 317 G HA3 0.701 4.659 3.960 -0.003 0.000 0.297 317 G C -1.372 173.624 174.900 0.161 0.000 1.431 317 G CA -0.526 44.677 45.100 0.171 0.000 1.042 317 G HN 1.077 nan 8.290 nan 0.000 0.542 318 A N 0.955 123.862 122.820 0.145 0.000 2.515 318 A HA 1.002 5.320 4.320 -0.003 0.000 0.296 318 A C 0.175 177.856 177.584 0.161 0.000 1.094 318 A CA 0.006 52.139 52.037 0.159 0.000 0.718 318 A CB 1.836 20.893 19.000 0.095 0.000 1.307 318 A HN 1.783 nan 8.150 nan 0.000 0.408 319 T N -2.420 112.270 114.554 0.226 0.000 2.807 319 T HA 0.607 4.954 4.350 -0.003 0.000 0.277 319 T C 1.324 176.140 174.700 0.193 0.000 1.006 319 T CA 0.145 62.360 62.100 0.191 0.000 1.006 319 T CB 0.934 69.967 68.868 0.275 0.000 1.274 319 T HN 1.433 nan 8.240 nan 0.000 0.569 320 G N -0.339 108.557 108.800 0.160 0.000 2.442 320 G HA2 0.110 4.068 3.960 -0.003 0.000 0.219 320 G HA3 0.110 4.068 3.960 -0.003 0.000 0.219 320 G C 1.199 176.194 174.900 0.158 0.000 1.141 320 G CA 0.674 45.854 45.100 0.133 0.000 0.763 320 G HN 1.132 nan 8.290 nan 0.000 0.554 321 G N -1.402 107.539 108.800 0.235 0.000 3.192 321 G HA2 0.462 4.420 3.960 -0.003 0.000 0.239 321 G HA3 0.462 4.420 3.960 -0.003 0.000 0.239 321 G C -0.301 174.574 174.900 -0.041 0.000 1.084 321 G CA -0.442 44.715 45.100 0.095 0.000 0.784 321 G HN 0.207 nan 8.290 nan 0.000 0.540 322 F N -0.442 119.645 119.950 0.227 0.000 2.588 322 F HA 0.690 5.215 4.527 -0.004 0.000 0.314 322 F C 0.309 176.255 175.800 0.242 0.000 1.069 322 F CA -1.114 57.057 58.000 0.284 0.000 0.931 322 F CB 2.495 41.684 39.000 0.316 0.000 1.260 322 F HN -0.004 nan 8.300 nan 0.000 0.465 323 G N 0.893 109.972 108.800 0.466 0.000 2.683 323 G HA2 0.592 4.550 3.960 -0.003 0.000 0.299 323 G HA3 0.592 4.550 3.960 -0.003 0.000 0.299 323 G C -1.574 173.511 174.900 0.307 0.000 1.432 323 G CA -0.574 44.701 45.100 0.291 0.000 0.978 323 G HN 0.567 nan 8.290 nan 0.000 0.513 324 S N 0.275 116.119 115.700 0.241 0.000 2.599 324 S HA 0.800 5.268 4.470 -0.003 0.000 0.287 324 S C -1.732 173.061 174.600 0.321 0.000 1.105 324 S CA -0.667 57.695 58.200 0.270 0.000 0.899 324 S CB 2.096 65.451 63.200 0.258 0.000 1.100 324 S HN 0.671 nan 8.310 nan 0.000 0.482 325 Y N 0.954 121.361 120.300 0.179 0.000 2.519 325 Y HA 0.557 5.103 4.550 -0.005 0.000 0.336 325 Y C -1.627 174.427 175.900 0.258 0.000 1.089 325 Y CA -1.095 57.126 58.100 0.202 0.000 1.025 325 Y CB 1.242 39.819 38.460 0.194 0.000 1.318 325 Y HN 0.610 nan 8.280 nan 0.000 0.452 326 V N 1.868 121.621 119.914 -0.269 0.000 2.577 326 V HA 1.058 5.176 4.120 -0.003 0.000 0.303 326 V C -0.912 174.955 176.094 -0.379 0.000 1.042 326 V CA -0.489 61.744 62.300 -0.111 0.000 0.872 326 V CB 0.990 33.008 31.823 0.325 0.000 0.998 326 V HN 1.277 nan 8.190 nan 0.000 0.423 327 A N 4.788 127.410 122.820 -0.330 0.000 2.520 327 A HA 1.052 5.370 4.320 -0.003 0.000 0.298 327 A C -1.123 176.208 177.584 -0.422 0.000 1.051 327 A CA -0.588 51.134 52.037 -0.525 0.000 0.690 327 A CB 1.847 20.452 19.000 -0.659 0.000 1.281 327 A HN 2.079 nan 8.150 nan 0.000 0.402 328 F N -0.665 118.825 119.950 -0.766 0.000 2.668 328 F HA 0.824 5.350 4.527 -0.001 0.000 0.309 328 F C -1.445 173.974 175.800 -0.636 0.000 1.117 328 F CA -1.313 56.304 58.000 -0.638 0.000 0.951 328 F CB 1.228 39.929 39.000 -0.499 0.000 1.323 328 F HN 0.300 nan 8.300 nan 0.000 0.451 329 I N 2.228 122.588 120.570 -0.349 0.000 2.495 329 I HA 0.334 4.502 4.170 -0.003 0.000 0.277 329 I C -2.172 173.817 176.117 -0.214 0.000 1.045 329 I CA -1.832 59.236 61.300 -0.386 0.000 1.135 329 I CB 1.752 39.360 38.000 -0.653 0.000 1.241 329 I HN 0.365 nan 8.210 nan 0.000 0.469 330 P HA -0.238 nan 4.420 nan 0.000 0.216 330 P C 1.518 178.744 177.300 -0.124 0.000 1.153 330 P CA 1.240 64.290 63.100 -0.083 0.000 0.858 330 P CB 0.367 32.032 31.700 -0.060 0.000 0.789 331 E N 0.282 120.404 120.200 -0.130 0.000 2.097 331 E HA -0.223 4.125 4.350 -0.003 0.000 0.196 331 E C 1.330 177.846 176.600 -0.140 0.000 1.000 331 E CA 1.660 57.994 56.400 -0.109 0.000 0.804 331 E CB -0.471 29.190 29.700 -0.066 0.000 0.740 331 E HN 0.024 nan 8.360 nan 0.000 0.454 332 K N 0.435 120.705 120.400 -0.216 0.000 2.374 332 K HA 0.037 4.355 4.320 -0.003 0.000 0.196 332 K C -0.277 176.190 176.600 -0.222 0.000 1.023 332 K CA 0.372 56.525 56.287 -0.223 0.000 1.103 332 K CB 0.533 32.852 32.500 -0.302 0.000 0.848 332 K HN 0.152 nan 8.250 nan 0.000 0.528 333 E N 0.594 120.677 120.200 -0.195 0.000 2.269 333 E HA -0.240 4.108 4.350 -0.003 0.000 0.223 333 E C -0.447 176.036 176.600 -0.194 0.000 1.244 333 E CA 0.517 56.806 56.400 -0.186 0.000 0.713 333 E CB -1.870 27.723 29.700 -0.178 0.000 1.178 333 E HN 0.126 nan 8.360 nan 0.000 0.370 334 L N -0.662 120.447 121.223 -0.190 0.000 2.386 334 L HA 0.793 5.131 4.340 -0.003 0.000 0.271 334 L C 0.258 177.049 176.870 -0.131 0.000 0.993 334 L CA 0.246 54.993 54.840 -0.155 0.000 0.819 334 L CB 2.123 44.063 42.059 -0.197 0.000 1.294 334 L HN 0.136 nan 8.230 nan 0.000 0.414 335 G N 4.138 112.895 108.800 -0.072 0.000 2.660 335 G HA2 0.639 4.597 3.960 -0.003 0.000 0.290 335 G HA3 0.639 4.597 3.960 -0.003 0.000 0.290 335 G C -2.187 172.714 174.900 0.001 0.000 1.432 335 G CA -0.466 44.599 45.100 -0.058 0.000 0.807 335 G HN 0.773 nan 8.290 nan 0.000 0.485 336 I N -0.199 120.377 120.570 0.010 0.000 2.775 336 I HA 0.622 4.790 4.170 -0.003 0.000 0.295 336 I C -1.356 174.823 176.117 0.103 0.000 1.287 336 I CA -0.956 60.395 61.300 0.084 0.000 1.029 336 I CB 2.303 40.377 38.000 0.123 0.000 1.282 336 I HN 0.386 nan 8.210 nan 0.000 0.426 337 V N 7.113 127.125 119.914 0.164 0.000 2.588 337 V HA 0.547 4.665 4.120 -0.003 0.000 0.304 337 V C -0.503 175.725 176.094 0.223 0.000 1.042 337 V CA -0.478 61.938 62.300 0.192 0.000 0.877 337 V CB 1.881 33.831 31.823 0.213 0.000 0.996 337 V HN 0.643 nan 8.190 nan 0.000 0.425 338 M N 5.893 125.634 119.600 0.236 0.000 2.093 338 M HA 0.586 5.064 4.480 -0.003 0.000 0.297 338 M C -1.372 175.030 176.300 0.170 0.000 0.938 338 M CA -0.131 55.309 55.300 0.234 0.000 0.920 338 M CB 1.837 34.624 32.600 0.312 0.000 1.517 338 M HN 0.399 nan 8.290 nan 0.000 0.427 339 L N 2.978 124.197 121.223 -0.006 0.000 2.325 339 L HA 0.948 5.286 4.340 -0.003 0.000 0.281 339 L C -0.318 176.403 176.870 -0.247 0.000 1.004 339 L CA -0.708 53.980 54.840 -0.254 0.000 0.823 339 L CB 1.670 43.233 42.059 -0.828 0.000 1.236 339 L HN 0.767 nan 8.230 nan 0.000 0.415 340 A N 2.065 125.002 122.820 0.196 0.000 2.386 340 A HA 0.560 4.878 4.320 -0.003 0.000 0.311 340 A C -0.188 177.750 177.584 0.589 0.000 1.068 340 A CA -0.756 51.517 52.037 0.394 0.000 0.743 340 A CB 1.115 20.340 19.000 0.375 0.000 1.258 340 A HN 0.761 nan 8.150 nan 0.000 0.429 341 N N 1.382 120.371 118.700 0.482 0.000 2.597 341 N HA 0.145 4.883 4.740 -0.003 0.000 0.269 341 N C -0.422 175.085 175.510 -0.004 0.000 1.204 341 N CA -0.057 52.973 53.050 -0.034 0.000 0.947 341 N CB 0.099 38.543 38.487 -0.071 0.000 1.258 341 N HN 0.602 nan 8.380 nan 0.000 0.508 342 K N 0.018 120.502 120.400 0.140 0.000 2.523 342 K HA 0.238 4.556 4.320 -0.003 0.000 0.257 342 K C -1.527 175.251 176.600 0.296 0.000 0.932 342 K CA -0.731 55.656 56.287 0.166 0.000 0.812 342 K CB 1.204 33.791 32.500 0.144 0.000 1.326 342 K HN -0.039 nan 8.250 nan 0.000 0.433 343 N N 4.072 122.912 118.700 0.233 0.000 2.415 343 N HA 0.094 4.832 4.740 -0.003 0.000 0.250 343 N C -1.431 174.217 175.510 0.229 0.000 1.127 343 N CA 0.033 53.213 53.050 0.217 0.000 0.945 343 N CB -0.126 38.451 38.487 0.149 0.000 1.196 343 N HN 0.486 nan 8.380 nan 0.000 0.499 344 Y N 1.529 121.870 120.300 0.069 0.000 2.567 344 Y HA 0.771 5.319 4.550 -0.003 0.000 0.333 344 Y C -2.509 173.408 175.900 0.028 0.000 1.106 344 Y CA -3.010 55.114 58.100 0.041 0.000 1.157 344 Y CB 0.122 38.600 38.460 0.031 0.000 1.277 344 Y HN 0.283 nan 8.280 nan 0.000 0.490 345 P HA 0.050 nan 4.420 nan 0.000 0.265 345 P C 0.010 177.175 177.300 -0.225 0.000 1.193 345 P CA 0.101 63.145 63.100 -0.093 0.000 0.765 345 P CB 0.757 32.452 31.700 -0.009 0.000 0.823 346 N N 4.192 122.767 118.700 -0.209 0.000 2.061 346 N HA -0.153 4.585 4.740 -0.003 0.000 0.193 346 N C -0.903 174.482 175.510 -0.207 0.000 1.030 346 N CA 1.955 54.863 53.050 -0.236 0.000 0.856 346 N CB -1.969 36.413 38.487 -0.175 0.000 1.023 346 N HN 0.446 nan 8.380 nan 0.000 0.424 347 P HA -0.091 nan 4.420 nan 0.000 0.216 347 P C 1.165 178.429 177.300 -0.060 0.000 1.150 347 P CA 1.663 64.707 63.100 -0.092 0.000 0.843 347 P CB -0.097 31.567 31.700 -0.060 0.000 0.787 348 A N -0.019 122.788 122.820 -0.022 0.000 1.902 348 A HA -0.241 4.077 4.320 -0.003 0.000 0.217 348 A C 2.216 179.861 177.584 0.101 0.000 1.181 348 A CA 1.613 53.697 52.037 0.077 0.000 0.623 348 A CB -1.025 18.099 19.000 0.207 0.000 0.818 348 A HN 0.113 nan 8.150 nan 0.000 0.443 349 R N -0.646 119.840 120.500 -0.023 0.000 2.073 349 R HA -0.086 4.252 4.340 -0.003 0.000 0.234 349 R C 2.013 178.232 176.300 -0.134 0.000 1.134 349 R CA 1.582 57.653 56.100 -0.048 0.000 0.952 349 R CB -0.702 29.431 30.300 -0.278 0.000 0.850 349 R HN 0.401 nan 8.270 nan 0.000 0.433 350 V N 1.464 121.194 119.914 -0.308 0.000 2.358 350 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 350 V C 2.016 178.186 176.094 0.127 0.000 1.047 350 V CA 1.822 64.001 62.300 -0.201 0.000 1.035 350 V CB -0.534 31.176 31.823 -0.188 0.000 0.658 350 V HN 0.265 nan 8.190 nan 0.000 0.452 351 D N 0.643 121.091 120.400 0.079 0.000 2.106 351 D HA -0.193 4.445 4.640 -0.003 0.000 0.191 351 D C 2.190 178.629 176.300 0.231 0.000 0.997 351 D CA 1.947 56.036 54.000 0.149 0.000 0.834 351 D CB -0.103 40.747 40.800 0.083 0.000 0.956 351 D HN 0.376 nan 8.370 nan 0.000 0.448 352 A N 0.764 123.695 122.820 0.186 0.000 1.877 352 A HA -0.026 4.292 4.320 -0.003 0.000 0.216 352 A C 2.426 180.162 177.584 0.253 0.000 1.186 352 A CA 2.690 54.835 52.037 0.181 0.000 0.620 352 A CB -1.031 18.054 19.000 0.143 0.000 0.822 352 A HN 0.310 nan 8.150 nan 0.000 0.443 353 A N -1.147 121.894 122.820 0.368 0.000 1.908 353 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 353 A C 2.129 180.054 177.584 0.569 0.000 1.181 353 A CA 1.524 53.863 52.037 0.504 0.000 0.627 353 A CB -0.959 18.532 19.000 0.818 0.000 0.818 353 A HN 0.902 nan 8.150 nan 0.000 0.445 354 W N 0.749 122.292 121.300 0.405 0.000 2.358 354 W HA -0.197 4.457 4.660 -0.011 0.000 0.303 354 W C 1.990 178.649 176.519 0.233 0.000 1.208 354 W CA 1.899 59.439 57.345 0.325 0.000 1.274 354 W CB -0.447 29.063 29.460 0.083 0.000 1.138 354 W HN 0.523 nan 8.180 nan 0.000 0.515 355 Q N 0.414 120.296 119.800 0.136 0.000 2.096 355 Q HA -0.241 4.097 4.340 -0.003 0.000 0.204 355 Q C 2.243 178.205 176.000 -0.063 0.000 0.982 355 Q CA 2.284 58.078 55.803 -0.016 0.000 0.850 355 Q CB -0.429 28.355 28.738 0.078 0.000 0.901 355 Q HN 0.399 nan 8.270 nan 0.000 0.422 356 I N 0.341 120.927 120.570 0.026 0.000 2.193 356 I HA -0.272 3.896 4.170 -0.003 0.000 0.240 356 I C 2.219 178.335 176.117 -0.002 0.000 1.084 356 I CA 1.033 62.343 61.300 0.016 0.000 1.365 356 I CB -0.206 37.827 38.000 0.055 0.000 1.064 356 I HN 0.155 nan 8.210 nan 0.000 0.410 357 L N 0.270 121.520 121.223 0.045 0.000 2.093 357 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 357 L C 2.296 179.127 176.870 -0.064 0.000 1.085 357 L CA 1.411 56.272 54.840 0.035 0.000 0.755 357 L CB -0.824 41.313 42.059 0.131 0.000 0.904 357 L HN 0.343 nan 8.230 nan 0.000 0.435 358 N N 0.626 119.150 118.700 -0.293 0.000 2.223 358 N HA -0.158 4.580 4.740 -0.003 0.000 0.185 358 N C 1.760 177.156 175.510 -0.190 0.000 1.016 358 N CA 1.406 54.193 53.050 -0.440 0.000 0.863 358 N CB 0.022 37.760 38.487 -1.249 0.000 0.983 358 N HN 0.270 nan 8.380 nan 0.000 0.429 359 A N -0.127 122.601 122.820 -0.154 0.000 1.969 359 A HA 0.006 4.324 4.320 -0.003 0.000 0.218 359 A C 2.049 179.626 177.584 -0.011 0.000 1.169 359 A CA 0.968 52.964 52.037 -0.068 0.000 0.635 359 A CB -0.398 18.565 19.000 -0.062 0.000 0.810 359 A HN 0.374 nan 8.150 nan 0.000 0.445 360 L N -0.666 120.568 121.223 0.017 0.000 2.515 360 L HA 0.070 4.408 4.340 -0.003 0.000 0.223 360 L C 1.308 178.263 176.870 0.141 0.000 1.079 360 L CA -0.108 54.800 54.840 0.113 0.000 0.857 360 L CB -0.309 41.849 42.059 0.165 0.000 1.050 360 L HN 0.549 nan 8.230 nan 0.000 0.476 361 Q N 0.000 119.837 119.800 0.062 0.000 2.315 361 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 361 Q CA 0.000 55.827 55.803 0.041 0.000 1.022 361 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481