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 1kdw_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.449 177.584 -0.225 0.000 1.274 4 A CA 0.000 51.898 52.037 -0.232 0.000 0.836 4 A CB 0.000 18.823 19.000 -0.295 0.000 0.831 5 P HA 0.040 nan 4.420 nan 0.000 0.261 5 P C 0.913 178.121 177.300 -0.154 0.000 1.165 5 P CA 0.343 63.319 63.100 -0.207 0.000 0.759 5 P CB 0.552 32.088 31.700 -0.273 0.000 0.772 6 Q N 2.810 122.562 119.800 -0.080 0.000 2.197 6 Q HA -0.315 4.012 4.340 -0.021 0.000 0.207 6 Q C 1.916 177.882 176.000 -0.056 0.000 0.984 6 Q CA 1.697 57.475 55.803 -0.040 0.000 0.869 6 Q CB -0.048 28.676 28.738 -0.023 0.000 0.906 6 Q HN 0.568 nan 8.270 nan 0.000 0.426 7 Q N 0.297 120.038 119.800 -0.098 0.000 2.002 7 Q HA -0.220 4.108 4.340 -0.021 0.000 0.204 7 Q C 2.027 177.938 176.000 -0.149 0.000 0.988 7 Q CA 2.157 57.890 55.803 -0.117 0.000 0.843 7 Q CB -0.272 28.377 28.738 -0.148 0.000 0.908 7 Q HN 0.580 nan 8.270 nan 0.000 0.420 8 I N 1.482 121.909 120.570 -0.238 0.000 2.208 8 I HA -0.313 3.844 4.170 -0.021 0.000 0.245 8 I C 2.667 178.715 176.117 -0.115 0.000 1.097 8 I CA 1.304 62.461 61.300 -0.238 0.000 1.363 8 I CB -0.793 36.998 38.000 -0.349 0.000 1.051 8 I HN 0.476 nan 8.210 nan 0.000 0.413 9 N N 1.169 119.873 118.700 0.007 0.000 2.104 9 N HA -0.238 4.489 4.740 -0.021 0.000 0.190 9 N C 1.426 177.021 175.510 0.141 0.000 1.024 9 N CA 2.038 55.197 53.050 0.181 0.000 0.853 9 N CB -0.140 38.494 38.487 0.245 0.000 1.008 9 N HN 0.284 nan 8.380 nan 0.000 0.424 10 D N 1.334 121.770 120.400 0.061 0.000 2.078 10 D HA -0.129 4.499 4.640 -0.021 0.000 0.193 10 D C 2.007 178.320 176.300 0.021 0.000 0.990 10 D CA 0.605 54.639 54.000 0.056 0.000 0.827 10 D CB -0.527 40.281 40.800 0.014 0.000 0.975 10 D HN 0.370 nan 8.370 nan 0.000 0.451 11 I N 0.641 121.186 120.570 -0.042 0.000 2.194 11 I HA -0.277 3.880 4.170 -0.021 0.000 0.246 11 I C 2.073 178.134 176.117 -0.094 0.000 1.093 11 I CA 1.064 62.326 61.300 -0.063 0.000 1.355 11 I CB 0.070 38.015 38.000 -0.091 0.000 1.046 11 I HN -0.148 nan 8.210 nan 0.000 0.413 12 V N 0.695 120.492 119.914 -0.195 0.000 2.261 12 V HA -0.330 3.777 4.120 -0.021 0.000 0.246 12 V C 2.295 178.262 176.094 -0.212 0.000 1.047 12 V CA 2.447 64.555 62.300 -0.319 0.000 1.015 12 V CB -1.120 30.213 31.823 -0.816 0.000 0.642 12 V HN 0.489 nan 8.190 nan 0.000 0.446 13 H N -0.087 118.960 119.070 -0.037 0.000 2.352 13 H HA -0.112 4.431 4.556 -0.021 0.000 0.299 13 H C 2.521 177.876 175.328 0.044 0.000 1.097 13 H CA 1.802 57.914 56.048 0.107 0.000 1.311 13 H CB -0.080 29.763 29.762 0.135 0.000 1.377 13 H HN 0.263 nan 8.280 nan 0.000 0.504 14 R N -0.596 119.975 120.500 0.119 0.000 2.193 14 R HA -0.070 4.258 4.340 -0.021 0.000 0.229 14 R C 1.585 177.894 176.300 0.016 0.000 1.110 14 R CA 1.643 57.779 56.100 0.061 0.000 0.988 14 R CB 0.103 30.427 30.300 0.039 0.000 0.871 14 R HN 0.317 nan 8.270 nan 0.000 0.458 15 T N 0.195 114.739 114.554 -0.017 0.000 3.021 15 T HA 0.127 4.464 4.350 -0.021 0.000 0.245 15 T C 1.651 176.292 174.700 -0.099 0.000 1.028 15 T CA 0.316 62.393 62.100 -0.038 0.000 1.139 15 T CB 0.257 69.108 68.868 -0.029 0.000 0.884 15 T HN 0.002 nan 8.240 nan 0.000 0.457 16 I N 1.777 122.236 120.570 -0.186 0.000 2.716 16 I HA -0.019 4.138 4.170 -0.021 0.000 0.259 16 I C 2.481 178.342 176.117 -0.427 0.000 1.172 16 I CA 1.063 62.129 61.300 -0.391 0.000 1.478 16 I CB -1.665 35.884 38.000 -0.752 0.000 1.104 16 I HN 0.213 nan 8.210 nan 0.000 0.439 17 T N 3.043 117.455 114.554 -0.236 0.000 2.652 17 T HA -0.062 4.276 4.350 -0.021 0.000 0.267 17 T C -0.273 174.354 174.700 -0.121 0.000 1.039 17 T CA 1.826 63.843 62.100 -0.138 0.000 1.153 17 T CB -1.111 67.794 68.868 0.062 0.000 0.863 17 T HN 0.283 nan 8.240 nan 0.000 0.428 18 P HA 0.036 nan 4.420 nan 0.000 0.223 18 P C 1.678 178.922 177.300 -0.094 0.000 1.151 18 P CA 0.654 63.717 63.100 -0.062 0.000 0.787 18 P CB -0.091 31.591 31.700 -0.030 0.000 0.788 19 L N -0.054 121.085 121.223 -0.139 0.000 2.027 19 L HA -0.068 4.259 4.340 -0.021 0.000 0.206 19 L C 2.525 179.255 176.870 -0.233 0.000 1.074 19 L CA 1.622 56.362 54.840 -0.167 0.000 0.745 19 L CB -1.180 40.767 42.059 -0.186 0.000 0.898 19 L HN -0.225 nan 8.230 nan 0.000 0.433 20 I N -0.409 119.992 120.570 -0.281 0.000 2.226 20 I HA -0.291 3.866 4.170 -0.021 0.000 0.245 20 I C 2.552 178.575 176.117 -0.157 0.000 1.100 20 I CA 1.676 62.819 61.300 -0.261 0.000 1.374 20 I CB -0.373 37.453 38.000 -0.291 0.000 1.057 20 I HN 0.477 nan 8.210 nan 0.000 0.413 21 E N 0.831 120.960 120.200 -0.118 0.000 2.051 21 E HA -0.306 4.031 4.350 -0.021 0.000 0.192 21 E C 2.360 178.924 176.600 -0.059 0.000 0.991 21 E CA 1.916 58.277 56.400 -0.066 0.000 0.799 21 E CB -0.027 29.647 29.700 -0.044 0.000 0.748 21 E HN 0.545 nan 8.360 nan 0.000 0.449 22 Q N 0.353 120.114 119.800 -0.065 0.000 2.123 22 Q HA -0.084 4.243 4.340 -0.021 0.000 0.199 22 Q C 1.898 177.870 176.000 -0.046 0.000 0.966 22 Q CA 1.363 57.140 55.803 -0.044 0.000 0.845 22 Q CB -0.383 28.335 28.738 -0.033 0.000 0.907 22 Q HN 0.242 nan 8.270 nan 0.000 0.439 23 Q N -0.488 119.258 119.800 -0.090 0.000 2.360 23 Q HA 0.145 4.472 4.340 -0.021 0.000 0.202 23 Q C -0.355 175.596 176.000 -0.081 0.000 0.915 23 Q CA 0.492 56.243 55.803 -0.087 0.000 0.943 23 Q CB 0.612 29.222 28.738 -0.214 0.000 1.064 23 Q HN 0.809 nan 8.270 nan 0.000 0.511 24 K N 0.813 121.164 120.400 -0.082 0.000 3.150 24 K HA -0.171 4.137 4.320 -0.021 0.000 0.267 24 K C -0.564 175.997 176.600 -0.064 0.000 1.028 24 K CA 0.200 56.452 56.287 -0.058 0.000 0.753 24 K CB -1.807 30.675 32.500 -0.031 0.000 1.288 24 K HN 0.266 nan 8.250 nan 0.000 0.473 25 I N 0.895 121.400 120.570 -0.109 0.000 2.436 25 I HA 0.006 4.163 4.170 -0.021 0.000 0.289 25 I C -0.955 175.155 176.117 -0.012 0.000 1.083 25 I CA -2.047 59.202 61.300 -0.085 0.000 1.372 25 I CB 0.786 38.669 38.000 -0.195 0.000 1.408 25 I HN 0.028 nan 8.210 nan 0.000 0.516 26 P HA -0.054 nan 4.420 nan 0.000 0.216 26 P C 0.426 177.817 177.300 0.152 0.000 1.153 26 P CA 0.606 63.719 63.100 0.022 0.000 0.848 26 P CB 0.272 31.890 31.700 -0.138 0.000 0.787 27 G N -1.616 107.312 108.800 0.212 0.000 2.696 27 G HA2 0.685 4.632 3.960 -0.021 0.000 0.295 27 G HA3 0.685 4.632 3.960 -0.021 0.000 0.295 27 G C -1.900 173.240 174.900 0.401 0.000 1.398 27 G CA -0.403 44.883 45.100 0.311 0.000 0.920 27 G HN 0.084 nan 8.290 nan 0.000 0.492 28 M N 0.926 120.800 119.600 0.457 0.000 2.471 28 M HA 0.729 5.196 4.480 -0.021 0.000 0.284 28 M C -1.741 174.866 176.300 0.512 0.000 1.203 28 M CA -0.576 54.970 55.300 0.410 0.000 0.915 28 M CB 2.212 34.927 32.600 0.191 0.000 1.734 28 M HN 1.240 nan 8.290 nan 0.000 0.485 29 A N 2.995 125.985 122.820 0.284 0.000 2.393 29 A HA 0.857 5.164 4.320 -0.021 0.000 0.306 29 A C -1.823 175.945 177.584 0.306 0.000 1.050 29 A CA -0.623 51.601 52.037 0.313 0.000 0.724 29 A CB 1.848 20.943 19.000 0.160 0.000 1.248 29 A HN 0.661 nan 8.150 nan 0.000 0.424 30 V N 0.820 121.023 119.914 0.481 0.000 2.789 30 V HA 0.826 4.934 4.120 -0.021 0.000 0.311 30 V C 0.055 176.423 176.094 0.456 0.000 1.073 30 V CA -0.216 62.347 62.300 0.438 0.000 0.921 30 V CB 1.890 34.015 31.823 0.504 0.000 1.009 30 V HN 1.474 nan 8.190 nan 0.000 0.426 31 A N 3.858 126.878 122.820 0.333 0.000 2.335 31 A HA 0.850 5.157 4.320 -0.021 0.000 0.304 31 A C -1.124 176.566 177.584 0.176 0.000 1.118 31 A CA -0.510 51.673 52.037 0.244 0.000 0.757 31 A CB 1.651 20.787 19.000 0.226 0.000 1.188 31 A HN 0.653 nan 8.150 nan 0.000 0.460 32 V N 3.614 123.638 119.914 0.184 0.000 2.398 32 V HA 0.370 4.477 4.120 -0.021 0.000 0.286 32 V C -0.705 175.467 176.094 0.130 0.000 1.026 32 V CA -0.280 62.120 62.300 0.166 0.000 0.868 32 V CB 1.309 33.257 31.823 0.208 0.000 0.982 32 V HN 0.728 nan 8.190 nan 0.000 0.443 33 I N 5.887 126.503 120.570 0.076 0.000 2.307 33 I HA 0.356 4.514 4.170 -0.021 0.000 0.289 33 I C -0.640 175.558 176.117 0.134 0.000 1.021 33 I CA -0.182 61.136 61.300 0.029 0.000 1.224 33 I CB 0.754 38.718 38.000 -0.060 0.000 1.376 33 I HN 0.618 nan 8.210 nan 0.000 0.470 34 Y N 5.533 125.865 120.300 0.054 0.000 2.331 34 Y HA 0.383 4.920 4.550 -0.021 0.000 0.334 34 Y C 0.340 176.269 175.900 0.049 0.000 0.960 34 Y CA -0.688 57.457 58.100 0.075 0.000 1.130 34 Y CB 1.016 39.576 38.460 0.168 0.000 1.164 34 Y HN 0.647 nan 8.280 nan 0.000 0.458 35 Q N 4.654 124.223 119.800 -0.386 0.000 2.453 35 Q HA -0.239 4.088 4.340 -0.021 0.000 0.294 35 Q C 1.020 176.917 176.000 -0.171 0.000 1.295 35 Q CA 1.129 56.722 55.803 -0.350 0.000 0.853 35 Q CB -1.450 27.012 28.738 -0.460 0.000 1.193 35 Q HN 1.376 nan 8.270 nan 0.000 0.461 36 G N -2.567 106.148 108.800 -0.142 0.000 2.180 36 G HA2 -0.357 3.590 3.960 -0.021 0.000 0.263 36 G HA3 -0.357 3.590 3.960 -0.021 0.000 0.263 36 G C 0.075 174.900 174.900 -0.124 0.000 0.989 36 G CA 1.050 46.073 45.100 -0.128 0.000 0.692 36 G HN 0.797 nan 8.290 nan 0.000 0.526 37 K N 0.672 121.000 120.400 -0.120 0.000 2.270 37 K HA 0.899 5.206 4.320 -0.021 0.000 0.255 37 K C -2.795 173.561 176.600 -0.407 0.000 0.936 37 K CA -1.435 54.710 56.287 -0.238 0.000 0.809 37 K CB 2.453 34.820 32.500 -0.221 0.000 1.131 37 K HN 0.224 nan 8.250 nan 0.000 0.427 38 P HA 0.530 nan 4.420 nan 0.000 0.290 38 P C -1.432 175.245 177.300 -1.039 0.000 1.275 38 P CA -0.488 62.232 63.100 -0.633 0.000 0.841 38 P CB 0.693 32.099 31.700 -0.491 0.000 1.042 39 Y N 0.914 120.922 120.300 -0.487 0.000 2.373 39 Y HA 0.424 4.961 4.550 -0.021 0.000 0.336 39 Y C 0.029 175.577 175.900 -0.586 0.000 0.979 39 Y CA -0.462 57.366 58.100 -0.454 0.000 1.080 39 Y CB 1.660 40.052 38.460 -0.113 0.000 1.190 39 Y HN 0.289 nan 8.280 nan 0.000 0.446 40 Y N 2.303 122.474 120.300 -0.215 0.000 2.496 40 Y HA 0.736 5.274 4.550 -0.021 0.000 0.331 40 Y C -0.833 174.604 175.900 -0.773 0.000 1.140 40 Y CA -1.219 56.731 58.100 -0.249 0.000 1.166 40 Y CB 1.475 39.855 38.460 -0.134 0.000 1.249 40 Y HN 0.388 nan 8.280 nan 0.000 0.479 41 F N -0.321 119.683 119.950 0.091 0.000 2.608 41 F HA 0.610 5.124 4.527 -0.022 0.000 0.309 41 F C -0.513 175.092 175.800 -0.325 0.000 1.103 41 F CA -0.916 56.915 58.000 -0.281 0.000 0.954 41 F CB 2.539 41.288 39.000 -0.417 0.000 1.267 41 F HN 0.421 nan 8.300 nan 0.000 0.444 42 T N -1.637 112.650 114.554 -0.445 0.000 2.916 42 T HA 0.658 4.995 4.350 -0.021 0.000 0.305 42 T C -1.636 172.918 174.700 -0.244 0.000 1.119 42 T CA -0.781 61.249 62.100 -0.116 0.000 1.008 42 T CB 1.875 70.757 68.868 0.024 0.000 1.129 42 T HN 0.623 nan 8.240 nan 0.000 0.480 43 W N 0.158 121.537 121.300 0.131 0.000 3.083 43 W HA 0.521 5.167 4.660 -0.022 0.000 0.333 43 W C 0.894 177.434 176.519 0.034 0.000 1.217 43 W CA -0.248 57.146 57.345 0.081 0.000 1.170 43 W CB 1.642 31.156 29.460 0.090 0.000 1.437 43 W HN 1.378 nan 8.180 nan 0.000 0.557 44 G N 1.042 109.949 108.800 0.178 0.000 2.578 44 G HA2 -0.318 3.629 3.960 -0.021 0.000 0.275 44 G HA3 -0.318 3.629 3.960 -0.021 0.000 0.275 44 G C -1.501 173.222 174.900 -0.296 0.000 1.271 44 G CA 0.057 45.142 45.100 -0.025 0.000 0.941 44 G HN 0.481 nan 8.290 nan 0.000 0.564 45 Y N 0.171 120.559 120.300 0.146 0.000 2.360 45 Y HA 0.597 5.135 4.550 -0.019 0.000 0.337 45 Y C 1.366 177.373 175.900 0.179 0.000 1.039 45 Y CA 0.094 58.275 58.100 0.135 0.000 1.109 45 Y CB 1.904 40.408 38.460 0.073 0.000 1.201 45 Y HN 0.776 nan 8.280 nan 0.000 0.458 46 A N 0.899 123.896 122.820 0.296 0.000 1.984 46 A HA 0.009 4.317 4.320 -0.021 0.000 0.214 46 A C 0.186 177.996 177.584 0.377 0.000 1.173 46 A CA 1.147 53.329 52.037 0.242 0.000 0.673 46 A CB 0.118 19.198 19.000 0.133 0.000 0.830 46 A HN 0.646 nan 8.150 nan 0.000 0.453 47 D N -0.839 119.808 120.400 0.412 0.000 2.402 47 D HA 0.393 5.020 4.640 -0.021 0.000 0.252 47 D C 0.707 177.181 176.300 0.289 0.000 1.294 47 D CA -0.416 53.850 54.000 0.442 0.000 0.948 47 D CB 0.632 41.676 40.800 0.408 0.000 1.202 47 D HN 0.157 nan 8.370 nan 0.000 0.561 48 I N 2.118 122.805 120.570 0.195 0.000 2.099 48 I HA -0.265 3.893 4.170 -0.021 0.000 0.239 48 I C 2.521 178.556 176.117 -0.137 0.000 1.066 48 I CA 1.326 62.549 61.300 -0.129 0.000 1.324 48 I CB -0.257 37.578 38.000 -0.275 0.000 1.037 48 I HN 0.426 nan 8.210 nan 0.000 0.401 49 A N 1.183 123.974 122.820 -0.049 0.000 1.869 49 A HA -0.261 4.046 4.320 -0.021 0.000 0.218 49 A C 2.133 179.693 177.584 -0.040 0.000 1.203 49 A CA 2.012 54.008 52.037 -0.068 0.000 0.638 49 A CB -0.632 18.314 19.000 -0.089 0.000 0.831 49 A HN 0.411 nan 8.150 nan 0.000 0.450 50 K N -0.446 119.968 120.400 0.025 0.000 2.522 50 K HA 0.119 4.426 4.320 -0.021 0.000 0.194 50 K C -0.412 176.238 176.600 0.084 0.000 1.026 50 K CA 0.252 56.573 56.287 0.057 0.000 1.119 50 K CB 0.014 32.574 32.500 0.100 0.000 0.856 50 K HN 0.494 nan 8.250 nan 0.000 0.513 51 K N 1.416 121.845 120.400 0.047 0.000 3.071 51 K HA -0.190 4.117 4.320 -0.021 0.000 0.262 51 K C -0.672 176.143 176.600 0.358 0.000 0.977 51 K CA 0.590 56.950 56.287 0.121 0.000 0.721 51 K CB -0.975 31.568 32.500 0.073 0.000 1.293 51 K HN 0.198 nan 8.250 nan 0.000 0.475 52 Q N 0.455 120.466 119.800 0.352 0.000 2.279 52 Q HA 0.236 4.564 4.340 -0.021 0.000 0.256 52 Q C -2.075 174.086 176.000 0.268 0.000 0.937 52 Q CA -1.962 54.002 55.803 0.268 0.000 0.933 52 Q CB 0.984 29.847 28.738 0.210 0.000 1.189 52 Q HN 0.151 nan 8.270 nan 0.000 0.417 53 P HA 0.152 nan 4.420 nan 0.000 0.276 53 P C -0.266 177.047 177.300 0.022 0.000 1.244 53 P CA -0.454 62.599 63.100 -0.078 0.000 0.801 53 P CB 1.056 32.691 31.700 -0.108 0.000 1.006 54 V N 1.986 121.921 119.914 0.034 0.000 2.614 54 V HA 0.291 4.398 4.120 -0.021 0.000 0.291 54 V C 1.171 177.332 176.094 0.112 0.000 1.049 54 V CA 0.665 63.057 62.300 0.153 0.000 1.038 54 V CB 0.532 32.533 31.823 0.297 0.000 0.980 54 V HN 0.903 nan 8.190 nan 0.000 0.481 55 T N 1.311 115.938 114.554 0.122 0.000 2.804 55 T HA 0.360 4.698 4.350 -0.021 0.000 0.290 55 T C 0.285 175.024 174.700 0.065 0.000 1.099 55 T CA -0.771 61.362 62.100 0.055 0.000 1.011 55 T CB 1.689 70.565 68.868 0.014 0.000 1.291 55 T HN 0.433 nan 8.240 nan 0.000 0.523 56 Q N -0.324 119.451 119.800 -0.042 0.000 2.515 56 Q HA 0.028 4.356 4.340 -0.021 0.000 0.212 56 Q C 1.128 177.061 176.000 -0.111 0.000 0.970 56 Q CA 0.793 56.514 55.803 -0.136 0.000 0.941 56 Q CB -0.104 28.415 28.738 -0.366 0.000 0.998 56 Q HN 0.526 nan 8.270 nan 0.000 0.518 57 Q N -0.757 119.013 119.800 -0.050 0.000 2.281 57 Q HA 0.092 4.419 4.340 -0.021 0.000 0.215 57 Q C -0.070 175.953 176.000 0.037 0.000 0.867 57 Q CA 0.271 56.039 55.803 -0.058 0.000 0.940 57 Q CB 1.000 29.688 28.738 -0.083 0.000 1.111 57 Q HN 0.090 nan 8.270 nan 0.000 0.513 58 T N 1.276 115.892 114.554 0.103 0.000 2.902 58 T HA 0.179 4.516 4.350 -0.021 0.000 0.301 58 T C -0.005 174.786 174.700 0.152 0.000 1.012 58 T CA 0.135 62.295 62.100 0.100 0.000 1.151 58 T CB 0.289 69.212 68.868 0.092 0.000 0.946 58 T HN 0.127 nan 8.240 nan 0.000 0.542 59 L N 3.713 124.965 121.223 0.049 0.000 2.292 59 L HA 0.534 4.861 4.340 -0.021 0.000 0.284 59 L C -0.526 176.339 176.870 -0.008 0.000 1.065 59 L CA -0.559 54.323 54.840 0.070 0.000 0.806 59 L CB 0.540 42.567 42.059 -0.053 0.000 1.175 59 L HN 0.540 nan 8.230 nan 0.000 0.431 60 F N 0.558 120.532 119.950 0.040 0.000 2.538 60 F HA 0.373 4.889 4.527 -0.019 0.000 0.325 60 F C 0.375 175.955 175.800 -0.366 0.000 1.066 60 F CA -0.873 57.117 58.000 -0.016 0.000 0.946 60 F CB 1.489 40.626 39.000 0.229 0.000 1.199 60 F HN 0.374 nan 8.300 nan 0.000 0.473 61 E N 2.247 121.954 120.200 -0.822 0.000 2.290 61 E HA 0.174 4.511 4.350 -0.021 0.000 0.277 61 E C 0.485 177.038 176.600 -0.078 0.000 1.035 61 E CA -0.058 56.035 56.400 -0.511 0.000 0.873 61 E CB 0.888 30.175 29.700 -0.688 0.000 1.029 61 E HN 0.606 nan 8.360 nan 0.000 0.419 62 L N 2.893 124.126 121.223 0.015 0.000 2.418 62 L HA 0.048 4.376 4.340 -0.021 0.000 0.218 62 L C 1.395 178.367 176.870 0.170 0.000 1.125 62 L CA 0.510 55.423 54.840 0.122 0.000 0.835 62 L CB -0.796 41.325 42.059 0.104 0.000 0.953 62 L HN 0.906 nan 8.230 nan 0.000 0.454 63 G N 0.303 109.205 108.800 0.169 0.000 2.594 63 G HA2 -0.390 3.557 3.960 -0.021 0.000 0.297 63 G HA3 -0.390 3.557 3.960 -0.021 0.000 0.297 63 G C 0.817 175.869 174.900 0.252 0.000 1.273 63 G CA 0.338 45.575 45.100 0.228 0.000 0.974 63 G HN 0.200 nan 8.290 nan 0.000 0.552 64 S N -0.354 115.500 115.700 0.256 0.000 2.500 64 S HA -0.001 4.457 4.470 -0.021 0.000 0.239 64 S C 2.365 177.098 174.600 0.222 0.000 0.989 64 S CA 1.291 59.654 58.200 0.272 0.000 0.951 64 S CB -0.171 63.235 63.200 0.343 0.000 0.759 64 S HN 0.751 nan 8.310 nan 0.000 0.523 65 V N 1.470 121.503 119.914 0.199 0.000 2.867 65 V HA -0.117 3.990 4.120 -0.021 0.000 0.260 65 V C 2.079 178.289 176.094 0.193 0.000 1.099 65 V CA 1.331 63.729 62.300 0.162 0.000 1.122 65 V CB -0.741 31.199 31.823 0.196 0.000 0.708 65 V HN 0.447 nan 8.190 nan 0.000 0.490 66 S N -0.276 115.556 115.700 0.219 0.000 2.419 66 S HA -0.194 4.263 4.470 -0.021 0.000 0.233 66 S C 1.932 176.676 174.600 0.240 0.000 1.016 66 S CA 1.130 59.480 58.200 0.251 0.000 0.974 66 S CB -0.227 63.062 63.200 0.147 0.000 0.786 66 S HN 0.635 nan 8.310 nan 0.000 0.492 67 K N 0.948 121.450 120.400 0.170 0.000 2.211 67 K HA -0.113 4.194 4.320 -0.021 0.000 0.204 67 K C 2.467 179.096 176.600 0.048 0.000 1.047 67 K CA 1.631 57.999 56.287 0.136 0.000 0.935 67 K CB -0.468 32.136 32.500 0.172 0.000 0.728 67 K HN 0.614 nan 8.250 nan 0.000 0.452 68 T N -1.113 113.378 114.554 -0.105 0.000 2.777 68 T HA -0.111 4.226 4.350 -0.021 0.000 0.266 68 T C 1.783 176.474 174.700 -0.015 0.000 1.040 68 T CA 0.850 62.714 62.100 -0.392 0.000 1.141 68 T CB -0.450 67.802 68.868 -1.026 0.000 0.868 68 T HN 0.040 nan 8.240 nan 0.000 0.444 69 F N 2.139 122.132 119.950 0.072 0.000 2.171 69 F HA 0.003 4.518 4.527 -0.021 0.000 0.300 69 F C 2.999 178.847 175.800 0.079 0.000 1.090 69 F CA 1.426 59.424 58.000 -0.004 0.000 1.293 69 F CB -0.952 37.915 39.000 -0.222 0.000 1.013 69 F HN 0.156 nan 8.300 nan 0.000 0.486 70 T N -0.734 114.003 114.554 0.304 0.000 2.777 70 T HA -0.107 4.231 4.350 -0.021 0.000 0.266 70 T C 2.359 177.237 174.700 0.298 0.000 1.040 70 T CA 1.331 63.627 62.100 0.326 0.000 1.141 70 T CB -0.960 68.106 68.868 0.330 0.000 0.868 70 T HN 0.433 nan 8.240 nan 0.000 0.444 71 G N 1.014 109.951 108.800 0.228 0.000 2.418 71 G HA2 -0.169 3.779 3.960 -0.021 0.000 0.217 71 G HA3 -0.169 3.779 3.960 -0.021 0.000 0.217 71 G C 1.698 176.745 174.900 0.245 0.000 1.158 71 G CA 0.806 46.030 45.100 0.207 0.000 0.771 71 G HN 0.424 nan 8.290 nan 0.000 0.545 72 V N 0.630 120.700 119.914 0.260 0.000 2.358 72 V HA -0.106 4.002 4.120 -0.021 0.000 0.246 72 V C 2.674 178.886 176.094 0.196 0.000 1.047 72 V CA 1.564 64.028 62.300 0.273 0.000 1.035 72 V CB -0.362 31.713 31.823 0.421 0.000 0.658 72 V HN 0.350 nan 8.190 nan 0.000 0.452 73 L N 1.289 122.604 121.223 0.153 0.000 2.083 73 L HA -0.030 4.297 4.340 -0.021 0.000 0.209 73 L C 2.261 179.151 176.870 0.034 0.000 1.083 73 L CA 2.371 57.226 54.840 0.025 0.000 0.752 73 L CB -1.166 40.823 42.059 -0.117 0.000 0.899 73 L HN 0.267 nan 8.230 nan 0.000 0.433 74 G N -1.249 107.637 108.800 0.144 0.000 2.408 74 G HA2 -0.153 3.794 3.960 -0.021 0.000 0.217 74 G HA3 -0.153 3.794 3.960 -0.021 0.000 0.217 74 G C 1.519 176.528 174.900 0.183 0.000 1.150 74 G CA 0.458 45.658 45.100 0.166 0.000 0.776 74 G HN 0.569 nan 8.290 nan 0.000 0.542 75 G N 0.628 109.545 108.800 0.196 0.000 2.422 75 G HA2 -0.217 3.731 3.960 -0.021 0.000 0.218 75 G HA3 -0.217 3.731 3.960 -0.021 0.000 0.218 75 G C 1.427 176.385 174.900 0.098 0.000 1.146 75 G CA 1.357 46.550 45.100 0.155 0.000 0.769 75 G HN 0.507 nan 8.290 nan 0.000 0.547 76 D N 0.465 120.910 120.400 0.074 0.000 2.144 76 D HA 0.076 4.704 4.640 -0.021 0.000 0.200 76 D C 2.649 178.953 176.300 0.007 0.000 0.978 76 D CA 1.321 55.342 54.000 0.034 0.000 0.833 76 D CB -0.245 40.565 40.800 0.016 0.000 0.961 76 D HN 0.225 nan 8.370 nan 0.000 0.470 77 A N 0.046 122.859 122.820 -0.012 0.000 1.930 77 A HA -0.084 4.223 4.320 -0.021 0.000 0.217 77 A C 2.299 179.875 177.584 -0.013 0.000 1.175 77 A CA 1.063 53.073 52.037 -0.045 0.000 0.627 77 A CB -0.746 18.189 19.000 -0.109 0.000 0.815 77 A HN 0.380 nan 8.150 nan 0.000 0.443 78 I N -0.168 120.417 120.570 0.025 0.000 2.179 78 I HA -0.267 3.890 4.170 -0.021 0.000 0.242 78 I C 2.958 179.099 176.117 0.040 0.000 1.088 78 I CA 1.082 62.410 61.300 0.047 0.000 1.357 78 I CB -0.353 37.699 38.000 0.085 0.000 1.051 78 I HN 0.331 nan 8.210 nan 0.000 0.409 79 A N 0.832 123.675 122.820 0.038 0.000 1.940 79 A HA -0.203 4.105 4.320 -0.021 0.000 0.219 79 A C 2.323 179.918 177.584 0.018 0.000 1.176 79 A CA 1.534 53.588 52.037 0.030 0.000 0.631 79 A CB -0.607 18.411 19.000 0.029 0.000 0.814 79 A HN 0.344 nan 8.150 nan 0.000 0.446 80 R N -1.323 119.182 120.500 0.009 0.000 2.316 80 R HA 0.124 4.451 4.340 -0.021 0.000 0.202 80 R C 1.307 177.611 176.300 0.007 0.000 1.029 80 R CA 0.533 56.634 56.100 0.001 0.000 1.018 80 R CB -0.285 30.007 30.300 -0.013 0.000 0.888 80 R HN 0.730 nan 8.270 nan 0.000 0.471 81 G N 1.045 109.855 108.800 0.016 0.000 2.153 81 G HA2 -0.315 3.633 3.960 -0.021 0.000 0.252 81 G HA3 -0.315 3.633 3.960 -0.021 0.000 0.252 81 G C 0.489 175.408 174.900 0.031 0.000 0.994 81 G CA 0.588 45.704 45.100 0.027 0.000 0.698 81 G HN 0.472 nan 8.290 nan 0.000 0.521 82 E N -0.707 119.503 120.200 0.016 0.000 2.170 82 E HA 0.262 4.599 4.350 -0.021 0.000 0.191 82 E C 1.490 178.117 176.600 0.045 0.000 0.981 82 E CA 1.126 57.536 56.400 0.017 0.000 0.830 82 E CB 0.230 29.913 29.700 -0.030 0.000 0.775 82 E HN 0.914 nan 8.360 nan 0.000 0.470 83 I N -2.810 117.772 120.570 0.019 0.000 3.191 83 I HA 0.495 4.652 4.170 -0.021 0.000 0.313 83 I C -1.411 174.759 176.117 0.087 0.000 1.193 83 I CA -1.283 60.043 61.300 0.044 0.000 0.968 83 I CB 2.300 40.170 38.000 -0.215 0.000 1.262 83 I HN -0.366 nan 8.210 nan 0.000 0.456 84 K N 2.172 122.657 120.400 0.143 0.000 2.427 84 K HA 0.510 4.818 4.320 -0.021 0.000 0.252 84 K C 0.004 176.687 176.600 0.137 0.000 0.931 84 K CA -0.761 55.600 56.287 0.124 0.000 0.793 84 K CB 2.851 35.421 32.500 0.117 0.000 1.211 84 K HN 0.613 nan 8.250 nan 0.000 0.426 85 L N 1.111 122.399 121.223 0.108 0.000 2.362 85 L HA -0.146 4.181 4.340 -0.021 0.000 0.219 85 L C 1.849 178.757 176.870 0.064 0.000 1.134 85 L CA 1.227 56.117 54.840 0.083 0.000 0.807 85 L CB -0.210 41.853 42.059 0.007 0.000 0.927 85 L HN 0.689 nan 8.230 nan 0.000 0.447 86 S N -2.878 112.868 115.700 0.076 0.000 2.558 86 S HA 0.026 4.483 4.470 -0.021 0.000 0.217 86 S C 0.549 175.209 174.600 0.101 0.000 0.975 86 S CA -0.411 57.828 58.200 0.065 0.000 0.912 86 S CB -0.292 62.943 63.200 0.059 0.000 0.776 86 S HN 0.206 nan 8.310 nan 0.000 0.526 87 D N 4.342 124.831 120.400 0.148 0.000 2.414 87 D HA 0.271 4.898 4.640 -0.021 0.000 0.242 87 D C -2.313 174.103 176.300 0.194 0.000 1.129 87 D CA -1.411 52.695 54.000 0.177 0.000 0.885 87 D CB 0.675 41.649 40.800 0.290 0.000 1.198 87 D HN 0.224 nan 8.370 nan 0.000 0.437 88 P HA 0.049 nan 4.420 nan 0.000 0.274 88 P C 0.552 177.989 177.300 0.228 0.000 1.231 88 P CA -0.284 62.931 63.100 0.192 0.000 0.790 88 P CB 0.780 32.568 31.700 0.147 0.000 0.951 89 T N 0.716 115.444 114.554 0.290 0.000 2.737 89 T HA -0.150 4.187 4.350 -0.021 0.000 0.269 89 T C 1.717 176.541 174.700 0.208 0.000 1.040 89 T CA 2.593 64.869 62.100 0.293 0.000 1.142 89 T CB -1.061 68.018 68.868 0.352 0.000 0.861 89 T HN 0.666 nan 8.240 nan 0.000 0.456 90 T N 0.204 114.847 114.554 0.147 0.000 3.051 90 T HA 0.001 4.338 4.350 -0.021 0.000 0.269 90 T C 1.724 176.426 174.700 0.004 0.000 1.127 90 T CA 0.968 63.108 62.100 0.067 0.000 1.107 90 T CB -0.244 68.654 68.868 0.051 0.000 0.898 90 T HN 0.387 nan 8.240 nan 0.000 0.517 91 K N 0.030 120.383 120.400 -0.079 0.000 2.211 91 K HA -0.077 4.230 4.320 -0.021 0.000 0.203 91 K C 0.897 177.182 176.600 -0.525 0.000 1.050 91 K CA 1.094 57.181 56.287 -0.333 0.000 0.945 91 K CB -0.127 32.063 32.500 -0.516 0.000 0.732 91 K HN 0.532 nan 8.250 nan 0.000 0.451 92 Y N -2.373 117.964 120.300 0.061 0.000 2.458 92 Y HA 0.129 4.666 4.550 -0.021 0.000 0.256 92 Y C -0.044 175.908 175.900 0.087 0.000 1.159 92 Y CA -0.464 57.654 58.100 0.029 0.000 1.261 92 Y CB 0.631 39.072 38.460 -0.031 0.000 1.119 92 Y HN 0.128 nan 8.280 nan 0.000 0.524 93 W N 2.943 124.228 121.300 -0.026 0.000 1.752 93 W HA 0.361 5.008 4.660 -0.022 0.000 0.308 93 W C -2.440 174.025 176.519 -0.090 0.000 0.978 93 W CA -3.176 54.127 57.345 -0.070 0.000 1.401 93 W CB 0.802 30.182 29.460 -0.134 0.000 1.522 93 W HN -0.174 nan 8.180 nan 0.000 0.359 94 P HA -0.203 nan 4.420 nan 0.000 0.219 94 P C 0.890 178.150 177.300 -0.067 0.000 1.146 94 P CA 1.701 64.810 63.100 0.014 0.000 0.808 94 P CB 0.484 32.195 31.700 0.019 0.000 0.779 95 E N -0.503 119.648 120.200 -0.081 0.000 2.401 95 E HA -0.086 4.251 4.350 -0.021 0.000 0.199 95 E C 0.791 177.135 176.600 -0.425 0.000 1.023 95 E CA 0.308 56.587 56.400 -0.201 0.000 0.859 95 E CB -0.817 28.806 29.700 -0.128 0.000 0.780 95 E HN 0.156 nan 8.360 nan 0.000 0.523 96 L N 1.583 122.452 121.223 -0.590 0.000 2.387 96 L HA 0.125 4.452 4.340 -0.021 0.000 0.267 96 L C 0.838 177.526 176.870 -0.304 0.000 1.197 96 L CA 0.342 54.783 54.840 -0.665 0.000 1.070 96 L CB -0.135 41.368 42.059 -0.925 0.000 1.349 96 L HN 0.036 nan 8.230 nan 0.000 0.422 97 T N -0.045 114.398 114.554 -0.184 0.000 3.065 97 T HA 0.320 4.658 4.350 -0.021 0.000 0.252 97 T C 0.933 175.654 174.700 0.034 0.000 1.099 97 T CA 0.238 62.306 62.100 -0.053 0.000 1.063 97 T CB -0.071 68.767 68.868 -0.049 0.000 0.948 97 T HN 0.566 nan 8.240 nan 0.000 0.506 98 A N 1.814 124.684 122.820 0.084 0.000 2.540 98 A HA 0.221 4.528 4.320 -0.021 0.000 0.239 98 A C 1.361 179.074 177.584 0.214 0.000 1.061 98 A CA -0.181 51.957 52.037 0.169 0.000 0.758 98 A CB 0.135 19.295 19.000 0.267 0.000 0.991 98 A HN 0.401 nan 8.150 nan 0.000 0.502 99 K N 0.877 121.339 120.400 0.103 0.000 2.442 99 K HA -0.126 4.181 4.320 -0.021 0.000 0.198 99 K C 1.902 178.522 176.600 0.033 0.000 1.042 99 K CA 1.163 57.493 56.287 0.071 0.000 0.958 99 K CB 0.123 32.637 32.500 0.024 0.000 0.766 99 K HN 0.938 nan 8.250 nan 0.000 0.474 100 Q N -0.629 119.156 119.800 -0.025 0.000 2.369 100 Q HA -0.160 4.167 4.340 -0.021 0.000 0.206 100 Q C 1.079 176.929 176.000 -0.250 0.000 0.963 100 Q CA 1.024 56.699 55.803 -0.213 0.000 0.894 100 Q CB -0.365 28.118 28.738 -0.424 0.000 0.965 100 Q HN 0.382 nan 8.270 nan 0.000 0.475 101 W N 2.023 123.371 121.300 0.080 0.000 2.800 101 W HA 0.139 4.786 4.660 -0.022 0.000 0.249 101 W C 0.414 176.998 176.519 0.108 0.000 1.294 101 W CA -0.420 57.004 57.345 0.132 0.000 1.402 101 W CB 0.029 29.553 29.460 0.107 0.000 1.126 101 W HN -0.003 nan 8.180 nan 0.000 0.652 102 N N 0.853 119.670 118.700 0.195 0.000 2.411 102 N HA 0.105 4.833 4.740 -0.021 0.000 0.261 102 N C 1.161 176.750 175.510 0.130 0.000 1.248 102 N CA 1.790 54.929 53.050 0.148 0.000 0.885 102 N CB 0.744 39.284 38.487 0.088 0.000 1.062 102 N HN 0.284 nan 8.380 nan 0.000 0.471 103 G N 2.252 111.152 108.800 0.166 0.000 2.199 103 G HA2 -0.270 3.677 3.960 -0.021 0.000 0.254 103 G HA3 -0.270 3.677 3.960 -0.021 0.000 0.254 103 G C 0.199 175.261 174.900 0.269 0.000 0.982 103 G CA -0.290 44.920 45.100 0.183 0.000 0.632 103 G HN 0.582 nan 8.290 nan 0.000 0.529 104 I N 3.000 123.745 120.570 0.290 0.000 2.301 104 I HA 0.368 4.525 4.170 -0.021 0.000 0.292 104 I C 1.251 177.663 176.117 0.491 0.000 1.046 104 I CA 0.148 61.692 61.300 0.406 0.000 1.282 104 I CB 0.999 39.179 38.000 0.301 0.000 1.409 104 I HN 0.307 nan 8.210 nan 0.000 0.484 105 T N 2.987 117.883 114.554 0.570 0.000 2.897 105 T HA 0.423 4.760 4.350 -0.021 0.000 0.278 105 T C 1.247 176.088 174.700 0.234 0.000 0.981 105 T CA -0.814 61.444 62.100 0.264 0.000 0.973 105 T CB 1.365 70.251 68.868 0.030 0.000 1.092 105 T HN 0.414 nan 8.240 nan 0.000 0.543 106 L N 0.318 121.670 121.223 0.215 0.000 2.083 106 L HA -0.010 4.317 4.340 -0.021 0.000 0.209 106 L C 2.568 179.492 176.870 0.089 0.000 1.083 106 L CA 0.883 55.886 54.840 0.272 0.000 0.752 106 L CB -0.770 41.491 42.059 0.337 0.000 0.899 106 L HN 0.617 nan 8.230 nan 0.000 0.433 107 L N -0.299 120.900 121.223 -0.041 0.000 2.013 107 L HA -0.275 4.052 4.340 -0.021 0.000 0.212 107 L C 2.395 179.215 176.870 -0.084 0.000 1.073 107 L CA 2.000 56.734 54.840 -0.176 0.000 0.753 107 L CB -0.641 41.311 42.059 -0.179 0.000 0.890 107 L HN 0.240 nan 8.230 nan 0.000 0.432 108 H N -1.038 118.100 119.070 0.114 0.000 2.352 108 H HA -0.148 4.395 4.556 -0.021 0.000 0.299 108 H C 2.243 177.575 175.328 0.006 0.000 1.097 108 H CA 1.736 57.840 56.048 0.093 0.000 1.311 108 H CB -0.168 29.674 29.762 0.135 0.000 1.377 108 H HN 0.327 nan 8.280 nan 0.000 0.504 109 L N 0.064 121.382 121.223 0.157 0.000 2.056 109 L HA -0.142 4.185 4.340 -0.021 0.000 0.207 109 L C 2.816 179.615 176.870 -0.119 0.000 1.078 109 L CA 0.781 55.680 54.840 0.098 0.000 0.749 109 L CB -0.499 41.691 42.059 0.220 0.000 0.901 109 L HN 0.352 nan 8.230 nan 0.000 0.433 110 A N -0.094 122.495 122.820 -0.386 0.000 1.972 110 A HA -0.163 4.144 4.320 -0.021 0.000 0.219 110 A C 2.118 179.275 177.584 -0.713 0.000 1.169 110 A CA 2.055 53.582 52.037 -0.849 0.000 0.635 110 A CB -0.655 17.432 19.000 -1.521 0.000 0.810 110 A HN 0.516 nan 8.150 nan 0.000 0.446 111 T N -6.246 108.017 114.554 -0.485 0.000 3.134 111 T HA 0.317 4.654 4.350 -0.021 0.000 0.260 111 T C 0.285 174.795 174.700 -0.317 0.000 1.027 111 T CA 0.276 62.125 62.100 -0.418 0.000 0.913 111 T CB -0.764 68.121 68.868 0.028 0.000 1.046 111 T HN 0.704 nan 8.240 nan 0.000 0.553 112 Y N 0.901 121.192 120.300 -0.016 0.000 4.272 112 Y HA -0.271 4.266 4.550 -0.021 0.000 0.232 112 Y C 1.122 176.998 175.900 -0.040 0.000 1.149 112 Y CA 0.516 58.612 58.100 -0.007 0.000 1.961 112 Y CB -2.955 35.522 38.460 0.027 0.000 1.611 112 Y HN 0.590 nan 8.280 nan 0.000 0.682 113 T N -4.184 110.377 114.554 0.011 0.000 3.228 113 T HA 0.677 5.014 4.350 -0.021 0.000 0.278 113 T C 1.305 175.973 174.700 -0.053 0.000 1.014 113 T CA 0.123 62.152 62.100 -0.117 0.000 0.904 113 T CB 0.791 69.343 68.868 -0.527 0.000 1.110 113 T HN 0.475 nan 8.240 nan 0.000 0.541 114 A N 1.300 124.149 122.820 0.048 0.000 2.067 114 A HA 0.558 4.865 4.320 -0.021 0.000 0.219 114 A C 1.914 179.554 177.584 0.095 0.000 1.158 114 A CA 0.753 52.802 52.037 0.021 0.000 0.661 114 A CB -0.783 18.231 19.000 0.022 0.000 0.801 114 A HN 1.501 nan 8.150 nan 0.000 0.452 115 G N -3.477 105.454 108.800 0.218 0.000 2.165 115 G HA2 0.411 4.359 3.960 -0.021 0.000 0.144 115 G HA3 0.411 4.359 3.960 -0.021 0.000 0.144 115 G C 0.977 176.066 174.900 0.315 0.000 1.049 115 G CA 0.410 45.697 45.100 0.311 0.000 0.741 115 G HN 1.940 nan 8.290 nan 0.000 0.493 116 G N -0.775 108.250 108.800 0.375 0.000 2.143 116 G HA2 -0.099 3.849 3.960 -0.021 0.000 0.175 116 G HA3 -0.099 3.849 3.960 -0.021 0.000 0.175 116 G C 0.470 175.548 174.900 0.297 0.000 1.004 116 G CA -0.059 45.146 45.100 0.174 0.000 0.671 116 G HN 1.191 nan 8.290 nan 0.000 0.512 117 L N 2.343 123.631 121.223 0.107 0.000 2.559 117 L HA 0.206 4.534 4.340 -0.021 0.000 0.282 117 L C -0.770 176.121 176.870 0.035 0.000 1.232 117 L CA -1.002 53.690 54.840 -0.248 0.000 0.885 117 L CB 0.338 42.210 42.059 -0.311 0.000 1.131 117 L HN 0.111 nan 8.230 nan 0.000 0.498 118 P HA -0.051 nan 4.420 nan 0.000 0.272 118 P C 0.483 177.850 177.300 0.112 0.000 1.223 118 P CA -0.494 62.690 63.100 0.139 0.000 0.784 118 P CB 1.069 32.890 31.700 0.201 0.000 0.923 119 L N 1.803 123.081 121.223 0.093 0.000 2.012 119 L HA -0.128 4.200 4.340 -0.021 0.000 0.210 119 L C 0.917 177.815 176.870 0.047 0.000 1.073 119 L CA 2.031 56.906 54.840 0.059 0.000 0.748 119 L CB -0.900 41.208 42.059 0.081 0.000 0.891 119 L HN 0.431 nan 8.230 nan 0.000 0.431 120 Q N -0.855 118.974 119.800 0.049 0.000 2.309 120 Q HA 0.501 4.828 4.340 -0.021 0.000 0.264 120 Q C -0.950 175.032 176.000 -0.030 0.000 1.008 120 Q CA -0.846 54.966 55.803 0.015 0.000 0.853 120 Q CB 2.524 31.259 28.738 -0.004 0.000 1.314 120 Q HN -0.019 nan 8.270 nan 0.000 0.448 121 V N 3.665 123.520 119.914 -0.098 0.000 2.530 121 V HA 0.216 4.323 4.120 -0.021 0.000 0.282 121 V C -2.055 173.851 176.094 -0.313 0.000 1.048 121 V CA -1.562 60.526 62.300 -0.354 0.000 0.997 121 V CB 0.698 32.347 31.823 -0.291 0.000 0.987 121 V HN 0.680 nan 8.190 nan 0.000 0.477 122 P HA 0.053 nan 4.420 nan 0.000 0.266 122 P C 0.615 177.818 177.300 -0.162 0.000 1.195 122 P CA -0.054 62.917 63.100 -0.214 0.000 0.768 122 P CB 0.497 32.090 31.700 -0.178 0.000 0.838 123 D N 1.933 122.283 120.400 -0.082 0.000 2.190 123 D HA -0.176 4.452 4.640 -0.021 0.000 0.200 123 D C 1.499 177.770 176.300 -0.048 0.000 0.992 123 D CA 1.178 55.148 54.000 -0.049 0.000 0.854 123 D CB 0.073 40.860 40.800 -0.022 0.000 0.936 123 D HN 0.571 nan 8.370 nan 0.000 0.462 124 E N 0.553 120.723 120.200 -0.050 0.000 2.418 124 E HA -0.062 4.276 4.350 -0.021 0.000 0.197 124 E C 0.747 177.320 176.600 -0.045 0.000 1.026 124 E CA 0.134 56.515 56.400 -0.033 0.000 0.862 124 E CB -0.167 29.524 29.700 -0.015 0.000 0.799 124 E HN 0.041 nan 8.360 nan 0.000 0.518 125 V N 2.176 122.031 119.914 -0.098 0.000 2.372 125 V HA 0.103 4.210 4.120 -0.021 0.000 0.261 125 V C 0.782 176.833 176.094 -0.071 0.000 1.055 125 V CA 0.167 62.402 62.300 -0.108 0.000 0.930 125 V CB 0.752 32.411 31.823 -0.272 0.000 1.031 125 V HN 0.104 nan 8.190 nan 0.000 0.479 126 K N 2.308 122.692 120.400 -0.026 0.000 2.550 126 K HA 0.198 4.506 4.320 -0.021 0.000 0.225 126 K C 1.165 177.768 176.600 0.004 0.000 1.361 126 K CA 0.417 56.697 56.287 -0.013 0.000 0.801 126 K CB 0.126 32.623 32.500 -0.006 0.000 1.698 126 K HN 0.662 nan 8.250 nan 0.000 0.411 127 S N 0.392 116.103 115.700 0.017 0.000 2.572 127 S HA -0.084 4.373 4.470 -0.021 0.000 0.262 127 S C 1.267 175.899 174.600 0.052 0.000 1.375 127 S CA 0.324 58.542 58.200 0.030 0.000 0.996 127 S CB 1.201 64.422 63.200 0.035 0.000 0.892 127 S HN 0.220 nan 8.310 nan 0.000 0.562 128 S N 0.730 116.464 115.700 0.057 0.000 2.383 128 S HA -0.116 4.342 4.470 -0.021 0.000 0.227 128 S C 2.104 176.799 174.600 0.159 0.000 1.026 128 S CA 1.432 59.686 58.200 0.090 0.000 0.981 128 S CB -1.196 62.040 63.200 0.061 0.000 0.818 128 S HN 1.011 nan 8.310 nan 0.000 0.472 129 S N 0.623 116.396 115.700 0.122 0.000 2.453 129 S HA -0.044 4.413 4.470 -0.021 0.000 0.231 129 S C 1.360 176.039 174.600 0.132 0.000 1.005 129 S CA 1.007 59.285 58.200 0.130 0.000 0.949 129 S CB -0.549 62.702 63.200 0.085 0.000 0.774 129 S HN 0.456 nan 8.310 nan 0.000 0.510 130 D N 1.397 121.864 120.400 0.113 0.000 2.144 130 D HA 0.039 4.666 4.640 -0.021 0.000 0.200 130 D C 1.747 178.142 176.300 0.157 0.000 0.978 130 D CA 0.550 54.613 54.000 0.104 0.000 0.833 130 D CB -0.379 40.455 40.800 0.057 0.000 0.961 130 D HN 0.323 nan 8.370 nan 0.000 0.470 131 L N 0.341 121.690 121.223 0.210 0.000 2.072 131 L HA -0.036 4.291 4.340 -0.021 0.000 0.205 131 L C 2.051 179.225 176.870 0.506 0.000 1.079 131 L CA 0.926 55.969 54.840 0.338 0.000 0.752 131 L CB -0.555 41.725 42.059 0.369 0.000 0.906 131 L HN 0.002 nan 8.230 nan 0.000 0.436 132 L N -0.070 121.426 121.223 0.455 0.000 1.989 132 L HA -0.245 4.082 4.340 -0.021 0.000 0.211 132 L C 2.728 179.633 176.870 0.058 0.000 1.071 132 L CA 2.136 57.082 54.840 0.176 0.000 0.749 132 L CB -0.784 41.341 42.059 0.111 0.000 0.890 132 L HN 0.335 nan 8.230 nan 0.000 0.431 133 R N -1.517 119.047 120.500 0.106 0.000 2.091 133 R HA -0.255 4.073 4.340 -0.021 0.000 0.238 133 R C 2.370 178.742 176.300 0.120 0.000 1.136 133 R CA 1.957 58.108 56.100 0.085 0.000 0.959 133 R CB -0.656 29.698 30.300 0.089 0.000 0.856 133 R HN 0.464 nan 8.270 nan 0.000 0.437 134 F N 0.442 120.388 119.950 -0.007 0.000 2.069 134 F HA -0.245 4.270 4.527 -0.020 0.000 0.298 134 F C 1.460 177.236 175.800 -0.039 0.000 1.113 134 F CA 1.570 59.522 58.000 -0.080 0.000 1.214 134 F CB -0.627 38.233 39.000 -0.234 0.000 0.978 134 F HN 0.017 nan 8.300 nan 0.000 0.474 135 Y N 0.482 120.770 120.300 -0.021 0.000 2.293 135 Y HA -0.156 4.382 4.550 -0.021 0.000 0.291 135 Y C 2.624 178.647 175.900 0.205 0.000 1.137 135 Y CA 1.380 59.480 58.100 -0.000 0.000 1.202 135 Y CB -0.928 37.465 38.460 -0.113 0.000 0.990 135 Y HN 0.140 nan 8.280 nan 0.000 0.537 136 Q N 0.134 120.021 119.800 0.145 0.000 2.084 136 Q HA -0.171 4.156 4.340 -0.021 0.000 0.202 136 Q C 1.552 177.655 176.000 0.171 0.000 0.978 136 Q CA 1.531 57.414 55.803 0.133 0.000 0.844 136 Q CB -0.566 28.171 28.738 -0.001 0.000 0.898 136 Q HN 0.664 nan 8.270 nan 0.000 0.426 137 N N -0.741 118.019 118.700 0.101 0.000 2.416 137 N HA -0.079 4.649 4.740 -0.021 0.000 0.177 137 N C 0.136 175.669 175.510 0.038 0.000 1.036 137 N CA -0.332 52.749 53.050 0.051 0.000 0.901 137 N CB 0.044 38.552 38.487 0.035 0.000 0.976 137 N HN 0.177 nan 8.380 nan 0.000 0.444 138 W N 3.049 124.257 121.300 -0.154 0.000 2.295 138 W HA -0.022 4.625 4.660 -0.021 0.000 0.335 138 W C -0.570 175.850 176.519 -0.165 0.000 1.351 138 W CA 0.098 57.316 57.345 -0.212 0.000 1.273 138 W CB 0.504 29.801 29.460 -0.272 0.000 1.214 138 W HN -0.026 nan 8.180 nan 0.000 0.563 139 Q N 7.643 126.848 119.800 -0.991 0.000 2.348 139 Q HA 0.308 4.635 4.340 -0.021 0.000 0.265 139 Q C -2.138 172.980 176.000 -1.471 0.000 0.998 139 Q CA -2.209 52.954 55.803 -1.068 0.000 0.831 139 Q CB 1.149 29.565 28.738 -0.536 0.000 1.251 139 Q HN 0.328 nan 8.270 nan 0.000 0.456 140 P HA 0.059 nan 4.420 nan 0.000 0.268 140 P C -0.084 176.795 177.300 -0.701 0.000 1.204 140 P CA 0.180 62.602 63.100 -1.129 0.000 0.768 140 P CB 0.848 32.031 31.700 -0.861 0.000 0.842 141 A N 2.913 125.284 122.820 -0.749 0.000 2.147 141 A HA 0.144 4.452 4.320 -0.021 0.000 0.211 141 A C -0.012 177.073 177.584 -0.830 0.000 1.160 141 A CA 0.597 52.095 52.037 -0.899 0.000 0.781 141 A CB -0.081 18.122 19.000 -1.329 0.000 0.842 141 A HN 0.515 nan 8.150 nan 0.000 0.475 142 W N -2.308 118.934 121.300 -0.096 0.000 3.062 142 W HA 0.676 5.323 4.660 -0.021 0.000 0.336 142 W C 0.048 176.506 176.519 -0.101 0.000 1.224 142 W CA -1.462 55.834 57.345 -0.080 0.000 1.159 142 W CB 0.908 30.337 29.460 -0.052 0.000 1.454 142 W HN 0.111 nan 8.180 nan 0.000 0.569 143 A N 3.545 126.456 122.820 0.151 0.000 2.406 143 A HA 0.512 4.819 4.320 -0.021 0.000 0.243 143 A C -1.981 175.613 177.584 0.016 0.000 1.082 143 A CA -0.880 51.181 52.037 0.039 0.000 0.786 143 A CB -0.713 18.309 19.000 0.037 0.000 1.029 143 A HN 0.207 nan 8.150 nan 0.000 0.495 144 P HA 0.210 nan 4.420 nan 0.000 0.271 144 P C 0.660 177.827 177.300 -0.222 0.000 1.216 144 P CA 1.386 64.309 63.100 -0.295 0.000 0.776 144 P CB 0.689 32.108 31.700 -0.467 0.000 0.881 145 G N 2.082 110.710 108.800 -0.287 0.000 2.176 145 G HA2 -0.259 3.688 3.960 -0.021 0.000 0.252 145 G HA3 -0.259 3.688 3.960 -0.021 0.000 0.252 145 G C 0.579 175.447 174.900 -0.054 0.000 1.024 145 G CA 0.731 45.820 45.100 -0.019 0.000 0.755 145 G HN 0.754 nan 8.290 nan 0.000 0.507 146 T N -4.684 109.793 114.554 -0.128 0.000 3.028 146 T HA 0.484 4.821 4.350 -0.021 0.000 0.250 146 T C 0.653 175.230 174.700 -0.205 0.000 0.979 146 T CA 1.092 63.138 62.100 -0.089 0.000 1.004 146 T CB 0.627 69.476 68.868 -0.031 0.000 1.120 146 T HN 0.520 nan 8.240 nan 0.000 0.482 147 Q N 0.905 120.560 119.800 -0.242 0.000 2.375 147 Q HA 0.571 4.898 4.340 -0.021 0.000 0.271 147 Q C -1.126 174.741 176.000 -0.223 0.000 1.074 147 Q CA -0.799 54.784 55.803 -0.367 0.000 0.808 147 Q CB 2.176 30.403 28.738 -0.851 0.000 1.327 147 Q HN 0.350 nan 8.270 nan 0.000 0.441 148 R N 3.444 123.826 120.500 -0.197 0.000 2.255 148 R HA 0.568 4.895 4.340 -0.021 0.000 0.326 148 R C -1.664 174.661 176.300 0.041 0.000 0.986 148 R CA -0.636 55.431 56.100 -0.055 0.000 0.847 148 R CB 0.594 30.873 30.300 -0.034 0.000 1.111 148 R HN 0.592 nan 8.270 nan 0.000 0.452 149 L N 6.081 127.398 121.223 0.157 0.000 2.471 149 L HA 0.253 4.580 4.340 -0.021 0.000 0.263 149 L C -1.449 175.480 176.870 0.098 0.000 0.985 149 L CA -0.715 54.232 54.840 0.178 0.000 0.868 149 L CB 0.959 43.214 42.059 0.326 0.000 1.203 149 L HN 0.627 nan 8.230 nan 0.000 0.429 150 Y N 4.799 124.974 120.300 -0.208 0.000 2.865 150 Y HA 0.334 4.871 4.550 -0.022 0.000 0.338 150 Y C 0.030 175.742 175.900 -0.313 0.000 1.269 150 Y CA 1.025 58.758 58.100 -0.612 0.000 1.585 150 Y CB 0.282 38.461 38.460 -0.468 0.000 1.224 150 Y HN 0.837 nan 8.280 nan 0.000 0.554 151 A N 5.685 128.133 122.820 -0.620 0.000 2.488 151 A HA 0.318 4.625 4.320 -0.021 0.000 0.295 151 A C 0.002 177.530 177.584 -0.093 0.000 1.045 151 A CA -0.935 50.977 52.037 -0.208 0.000 0.703 151 A CB 0.958 19.980 19.000 0.036 0.000 1.271 151 A HN 0.770 nan 8.150 nan 0.000 0.400 152 N N 1.139 119.799 118.700 -0.066 0.000 2.120 152 N HA -0.154 4.574 4.740 -0.021 0.000 0.188 152 N C 2.051 177.629 175.510 0.114 0.000 1.024 152 N CA 2.071 55.151 53.050 0.049 0.000 0.852 152 N CB -0.186 38.375 38.487 0.122 0.000 1.003 152 N HN 0.839 nan 8.380 nan 0.000 0.424 153 S N -0.988 114.801 115.700 0.147 0.000 2.507 153 S HA 0.007 4.464 4.470 -0.021 0.000 0.235 153 S C 1.972 176.744 174.600 0.287 0.000 0.988 153 S CA 1.085 59.447 58.200 0.271 0.000 0.944 153 S CB -0.061 63.337 63.200 0.329 0.000 0.762 153 S HN 0.233 nan 8.310 nan 0.000 0.526 154 S N 1.123 116.938 115.700 0.191 0.000 2.357 154 S HA 0.258 4.715 4.470 -0.021 0.000 0.209 154 S C 1.628 176.307 174.600 0.131 0.000 1.023 154 S CA 0.367 58.665 58.200 0.164 0.000 0.933 154 S CB -0.593 62.729 63.200 0.204 0.000 0.897 154 S HN 0.542 nan 8.310 nan 0.000 0.529 155 I N 1.357 121.997 120.570 0.117 0.000 2.493 155 I HA 0.004 4.161 4.170 -0.021 0.000 0.254 155 I C 2.131 178.318 176.117 0.116 0.000 1.160 155 I CA 1.226 62.568 61.300 0.070 0.000 1.445 155 I CB -0.587 37.415 38.000 0.004 0.000 1.086 155 I HN 0.500 nan 8.210 nan 0.000 0.433 156 G N 0.962 109.803 108.800 0.069 0.000 2.418 156 G HA2 -0.297 3.651 3.960 -0.021 0.000 0.217 156 G HA3 -0.297 3.651 3.960 -0.021 0.000 0.217 156 G C 1.541 176.401 174.900 -0.066 0.000 1.158 156 G CA 0.879 45.960 45.100 -0.033 0.000 0.771 156 G HN 0.395 nan 8.290 nan 0.000 0.545 157 L N -0.236 120.996 121.223 0.016 0.000 2.093 157 L HA 0.141 4.469 4.340 -0.021 0.000 0.208 157 L C 2.405 179.219 176.870 -0.092 0.000 1.085 157 L CA 1.478 56.268 54.840 -0.083 0.000 0.755 157 L CB -0.707 41.254 42.059 -0.163 0.000 0.904 157 L HN 0.222 nan 8.230 nan 0.000 0.435 158 F N 0.434 120.318 119.950 -0.110 0.000 2.126 158 F HA -0.073 4.441 4.527 -0.022 0.000 0.299 158 F C 2.162 177.900 175.800 -0.103 0.000 1.096 158 F CA 1.754 59.694 58.000 -0.099 0.000 1.255 158 F CB -0.991 37.959 39.000 -0.083 0.000 0.997 158 F HN 0.121 nan 8.300 nan 0.000 0.479 159 G N -0.260 108.432 108.800 -0.181 0.000 2.421 159 G HA2 -0.232 3.715 3.960 -0.021 0.000 0.216 159 G HA3 -0.232 3.715 3.960 -0.021 0.000 0.216 159 G C 1.836 176.595 174.900 -0.235 0.000 1.171 159 G CA 0.969 45.955 45.100 -0.191 0.000 0.775 159 G HN 0.645 nan 8.290 nan 0.000 0.543 160 A N 0.561 123.182 122.820 -0.332 0.000 1.877 160 A HA 0.095 4.403 4.320 -0.021 0.000 0.216 160 A C 2.449 179.850 177.584 -0.305 0.000 1.186 160 A CA 1.340 53.198 52.037 -0.297 0.000 0.620 160 A CB -0.418 18.373 19.000 -0.349 0.000 0.822 160 A HN 0.349 nan 8.150 nan 0.000 0.443 161 L N -0.908 120.097 121.223 -0.364 0.000 2.093 161 L HA -0.139 4.189 4.340 -0.021 0.000 0.208 161 L C 3.053 179.632 176.870 -0.484 0.000 1.085 161 L CA 0.899 55.522 54.840 -0.363 0.000 0.755 161 L CB -0.663 41.236 42.059 -0.266 0.000 0.904 161 L HN 0.441 nan 8.230 nan 0.000 0.435 162 A N 0.375 122.830 122.820 -0.608 0.000 1.978 162 A HA -0.155 4.153 4.320 -0.021 0.000 0.220 162 A C 2.103 179.445 177.584 -0.404 0.000 1.170 162 A CA 1.903 53.548 52.037 -0.653 0.000 0.636 162 A CB -0.733 17.724 19.000 -0.905 0.000 0.810 162 A HN 0.365 nan 8.150 nan 0.000 0.448 163 V N -3.367 116.385 119.914 -0.271 0.000 3.649 163 V HA 0.169 4.276 4.120 -0.021 0.000 0.275 163 V C 1.725 177.724 176.094 -0.159 0.000 1.281 163 V CA 1.364 63.552 62.300 -0.188 0.000 1.143 163 V CB -0.492 31.255 31.823 -0.127 0.000 0.892 163 V HN 0.332 nan 8.190 nan 0.000 0.441 164 K N 1.754 122.044 120.400 -0.183 0.000 2.009 164 K HA -0.039 4.269 4.320 -0.021 0.000 0.210 164 K C -0.078 176.490 176.600 -0.054 0.000 1.049 164 K CA 2.477 58.698 56.287 -0.109 0.000 0.929 164 K CB -1.329 31.128 32.500 -0.072 0.000 0.714 164 K HN 0.488 nan 8.250 nan 0.000 0.440 165 P HA -0.121 nan 4.420 nan 0.000 0.218 165 P C 1.022 178.303 177.300 -0.032 0.000 1.149 165 P CA 1.415 64.516 63.100 0.000 0.000 0.817 165 P CB 0.015 31.734 31.700 0.031 0.000 0.785 166 S N -0.977 114.683 115.700 -0.066 0.000 2.400 166 S HA -0.070 4.387 4.470 -0.021 0.000 0.232 166 S C 1.911 176.475 174.600 -0.059 0.000 1.025 166 S CA 1.393 59.551 58.200 -0.069 0.000 0.993 166 S CB -1.674 61.467 63.200 -0.099 0.000 0.808 166 S HN 0.306 nan 8.310 nan 0.000 0.478 167 G N 0.405 109.171 108.800 -0.057 0.000 2.179 167 G HA2 -0.212 3.735 3.960 -0.021 0.000 0.260 167 G HA3 -0.212 3.735 3.960 -0.021 0.000 0.260 167 G C -0.052 174.813 174.900 -0.058 0.000 0.977 167 G CA 0.427 45.498 45.100 -0.049 0.000 0.641 167 G HN 0.586 nan 8.290 nan 0.000 0.533 168 L N 1.212 122.390 121.223 -0.076 0.000 2.358 168 L HA 0.681 5.008 4.340 -0.021 0.000 0.268 168 L C 1.269 178.088 176.870 -0.084 0.000 1.032 168 L CA -0.453 54.336 54.840 -0.085 0.000 0.805 168 L CB 1.658 43.650 42.059 -0.111 0.000 1.253 168 L HN 0.343 nan 8.230 nan 0.000 0.452 169 S N -0.300 115.354 115.700 -0.076 0.000 2.601 169 S HA 0.145 4.603 4.470 -0.021 0.000 0.271 169 S C 0.817 175.382 174.600 -0.059 0.000 1.305 169 S CA -0.530 57.640 58.200 -0.049 0.000 1.022 169 S CB 0.784 63.962 63.200 -0.037 0.000 0.940 169 S HN 0.546 nan 8.310 nan 0.000 0.525 170 F N 1.527 121.385 119.950 -0.153 0.000 2.043 170 F HA -0.204 4.310 4.527 -0.021 0.000 0.297 170 F C 2.538 178.227 175.800 -0.184 0.000 1.118 170 F CA 2.483 60.377 58.000 -0.176 0.000 1.202 170 F CB -0.494 38.401 39.000 -0.175 0.000 0.965 170 F HN 0.954 nan 8.300 nan 0.000 0.482 171 E N -0.501 119.660 120.200 -0.066 0.000 2.085 171 E HA -0.353 3.985 4.350 -0.021 0.000 0.194 171 E C 2.219 178.674 176.600 -0.242 0.000 0.994 171 E CA 1.532 57.839 56.400 -0.155 0.000 0.801 171 E CB -0.310 29.378 29.700 -0.021 0.000 0.743 171 E HN 0.485 nan 8.360 nan 0.000 0.453 172 Q N 0.399 120.093 119.800 -0.177 0.000 2.079 172 Q HA -0.084 4.243 4.340 -0.021 0.000 0.200 172 Q C 1.842 177.701 176.000 -0.235 0.000 0.974 172 Q CA 1.955 57.660 55.803 -0.164 0.000 0.840 172 Q CB -0.464 28.208 28.738 -0.110 0.000 0.898 172 Q HN 0.359 nan 8.270 nan 0.000 0.430 173 A N 0.003 122.646 122.820 -0.295 0.000 1.877 173 A HA -0.189 4.118 4.320 -0.021 0.000 0.216 173 A C 2.095 179.414 177.584 -0.442 0.000 1.186 173 A CA 1.892 53.732 52.037 -0.328 0.000 0.620 173 A CB -0.712 18.079 19.000 -0.348 0.000 0.822 173 A HN 0.511 nan 8.150 nan 0.000 0.443 174 M N -0.052 119.151 119.600 -0.662 0.000 2.108 174 M HA -0.226 4.242 4.480 -0.021 0.000 0.261 174 M C 2.113 177.883 176.300 -0.883 0.000 1.066 174 M CA 2.075 56.854 55.300 -0.868 0.000 1.107 174 M CB -0.650 31.269 32.600 -1.134 0.000 1.356 174 M HN 0.547 nan 8.290 nan 0.000 0.406 175 Q N -1.438 117.991 119.800 -0.619 0.000 2.016 175 Q HA -0.141 4.186 4.340 -0.021 0.000 0.200 175 Q C 1.946 177.833 176.000 -0.189 0.000 0.978 175 Q CA 2.317 57.928 55.803 -0.320 0.000 0.833 175 Q CB -0.506 28.164 28.738 -0.112 0.000 0.895 175 Q HN 0.524 nan 8.270 nan 0.000 0.427 176 T N 0.729 115.176 114.554 -0.179 0.000 2.746 176 T HA -0.101 4.236 4.350 -0.021 0.000 0.267 176 T C 1.663 176.296 174.700 -0.112 0.000 1.039 176 T CA 1.219 63.248 62.100 -0.119 0.000 1.142 176 T CB -0.089 68.712 68.868 -0.112 0.000 0.866 176 T HN 0.221 nan 8.240 nan 0.000 0.444 177 R N -0.140 120.263 120.500 -0.162 0.000 2.223 177 R HA 0.233 4.560 4.340 -0.021 0.000 0.198 177 R C 1.641 177.893 176.300 -0.080 0.000 0.984 177 R CA 0.407 56.435 56.100 -0.119 0.000 1.018 177 R CB 0.269 30.484 30.300 -0.142 0.000 0.945 177 R HN 0.265 nan 8.270 nan 0.000 0.479 178 V N -1.055 118.783 119.914 -0.126 0.000 3.278 178 V HA 0.015 4.123 4.120 -0.021 0.000 0.215 178 V C 1.472 177.658 176.094 0.153 0.000 1.287 178 V CA 0.321 62.628 62.300 0.013 0.000 1.302 178 V CB -0.408 31.399 31.823 -0.026 0.000 1.228 178 V HN -0.050 nan 8.190 nan 0.000 0.523 179 F N 2.271 122.167 119.950 -0.091 0.000 2.046 179 F HA -0.207 4.307 4.527 -0.021 0.000 0.297 179 F C 3.048 178.781 175.800 -0.112 0.000 1.123 179 F CA 2.007 59.916 58.000 -0.150 0.000 1.199 179 F CB -1.567 37.263 39.000 -0.282 0.000 0.972 179 F HN 0.293 nan 8.300 nan 0.000 0.474 180 Q N 0.710 120.570 119.800 0.100 0.000 2.002 180 Q HA -0.188 4.139 4.340 -0.021 0.000 0.204 180 Q C -0.042 175.974 176.000 0.027 0.000 0.988 180 Q CA 2.281 58.098 55.803 0.023 0.000 0.843 180 Q CB -2.758 25.976 28.738 -0.007 0.000 0.908 180 Q HN 0.315 nan 8.270 nan 0.000 0.420 181 P HA -0.071 nan 4.420 nan 0.000 0.218 181 P C 0.833 178.167 177.300 0.057 0.000 1.148 181 P CA 0.835 63.957 63.100 0.036 0.000 0.822 181 P CB -0.090 31.632 31.700 0.036 0.000 0.784 182 L N -1.215 120.068 121.223 0.100 0.000 2.591 182 L HA 0.137 4.464 4.340 -0.021 0.000 0.228 182 L C 0.457 177.376 176.870 0.082 0.000 1.133 182 L CA 0.125 55.038 54.840 0.122 0.000 0.880 182 L CB -0.586 41.615 42.059 0.237 0.000 1.033 182 L HN -0.028 nan 8.230 nan 0.000 0.450 183 K N 0.622 121.047 120.400 0.042 0.000 3.069 183 K HA -0.178 4.129 4.320 -0.021 0.000 0.267 183 K C -0.177 176.408 176.600 -0.025 0.000 1.082 183 K CA 0.591 56.880 56.287 0.004 0.000 0.782 183 K CB -2.002 30.505 32.500 0.012 0.000 1.230 183 K HN 0.376 nan 8.250 nan 0.000 0.488 184 L N 1.527 122.719 121.223 -0.052 0.000 2.387 184 L HA 0.135 4.462 4.340 -0.021 0.000 0.267 184 L C 1.166 177.807 176.870 -0.382 0.000 1.197 184 L CA -0.397 54.336 54.840 -0.179 0.000 1.070 184 L CB 0.059 41.991 42.059 -0.211 0.000 1.349 184 L HN 0.105 nan 8.230 nan 0.000 0.422 185 N N 0.189 118.707 118.700 -0.303 0.000 2.398 185 N HA -0.023 4.704 4.740 -0.021 0.000 0.188 185 N C 0.260 175.198 175.510 -0.954 0.000 1.122 185 N CA 0.559 53.306 53.050 -0.505 0.000 0.866 185 N CB 0.264 38.574 38.487 -0.295 0.000 0.970 185 N HN 0.572 nan 8.380 nan 0.000 0.462 186 H N -1.174 117.512 119.070 -0.641 0.000 2.587 186 H HA 0.323 4.866 4.556 -0.022 0.000 0.245 186 H C -0.677 174.087 175.328 -0.939 0.000 1.238 186 H CA -0.181 55.499 56.048 -0.613 0.000 0.963 186 H CB 0.400 30.080 29.762 -0.137 0.000 1.904 186 H HN -0.198 nan 8.280 nan 0.000 0.584 187 T N 0.711 114.369 114.554 -1.493 0.000 2.840 187 T HA 0.375 4.712 4.350 -0.021 0.000 0.287 187 T C -1.098 172.660 174.700 -1.571 0.000 0.991 187 T CA -0.671 60.612 62.100 -1.362 0.000 0.964 187 T CB 0.929 68.924 68.868 -1.454 0.000 0.954 187 T HN 0.287 nan 8.240 nan 0.000 0.438 188 W N 1.931 122.902 121.300 -0.548 0.000 3.033 188 W HA 0.611 5.259 4.660 -0.020 0.000 0.336 188 W C 0.506 176.886 176.519 -0.232 0.000 1.173 188 W CA -0.911 56.235 57.345 -0.331 0.000 1.185 188 W CB 0.796 30.083 29.460 -0.289 0.000 1.425 188 W HN 0.444 nan 8.180 nan 0.000 0.536 189 I N 1.156 121.819 120.570 0.156 0.000 2.731 189 I HA 0.021 4.179 4.170 -0.021 0.000 0.260 189 I C -0.098 176.023 176.117 0.008 0.000 1.138 189 I CA 0.662 61.999 61.300 0.062 0.000 1.461 189 I CB -0.025 38.029 38.000 0.091 0.000 1.128 189 I HN 0.393 nan 8.210 nan 0.000 0.438 190 N N 0.544 119.263 118.700 0.032 0.000 2.483 190 N HA 0.255 4.983 4.740 -0.021 0.000 0.267 190 N C -0.723 174.687 175.510 -0.167 0.000 0.998 190 N CA -0.262 52.750 53.050 -0.063 0.000 0.918 190 N CB 2.678 41.137 38.487 -0.046 0.000 1.215 190 N HN -0.080 nan 8.380 nan 0.000 0.500 191 V N 2.719 122.441 119.914 -0.320 0.000 2.508 191 V HA 0.473 4.580 4.120 -0.021 0.000 0.281 191 V C -2.042 173.715 176.094 -0.561 0.000 1.041 191 V CA -1.342 60.581 62.300 -0.627 0.000 1.016 191 V CB 0.304 31.703 31.823 -0.708 0.000 0.984 191 V HN 0.521 nan 8.190 nan 0.000 0.478 192 P HA 0.294 nan 4.420 nan 0.000 0.272 192 P C -2.338 174.746 177.300 -0.360 0.000 1.223 192 P CA -1.549 61.247 63.100 -0.508 0.000 0.784 192 P CB 0.345 31.688 31.700 -0.594 0.000 0.923 193 P HA -0.253 nan 4.420 nan 0.000 0.217 193 P C 1.508 178.728 177.300 -0.134 0.000 1.158 193 P CA 2.532 65.550 63.100 -0.137 0.000 0.887 193 P CB -0.465 31.177 31.700 -0.096 0.000 0.792 194 A N -0.306 122.420 122.820 -0.158 0.000 2.024 194 A HA -0.205 4.103 4.320 -0.021 0.000 0.220 194 A C 1.839 179.351 177.584 -0.120 0.000 1.164 194 A CA 1.605 53.569 52.037 -0.121 0.000 0.643 194 A CB -0.775 18.154 19.000 -0.118 0.000 0.806 194 A HN 0.166 nan 8.150 nan 0.000 0.451 195 E N -0.557 119.515 120.200 -0.214 0.000 2.481 195 E HA 0.024 4.362 4.350 -0.021 0.000 0.198 195 E C 1.269 177.802 176.600 -0.112 0.000 1.027 195 E CA 0.163 56.461 56.400 -0.170 0.000 0.900 195 E CB -0.144 29.355 29.700 -0.335 0.000 0.993 195 E HN 0.752 nan 8.360 nan 0.000 0.482 196 E N 1.666 121.808 120.200 -0.097 0.000 2.171 196 E HA -0.226 4.111 4.350 -0.021 0.000 0.197 196 E C 1.920 178.540 176.600 0.034 0.000 0.997 196 E CA 1.523 57.917 56.400 -0.010 0.000 0.810 196 E CB -0.126 29.571 29.700 -0.005 0.000 0.738 196 E HN 0.282 nan 8.360 nan 0.000 0.467 197 K N 0.176 120.590 120.400 0.024 0.000 2.281 197 K HA -0.152 4.156 4.320 -0.021 0.000 0.203 197 K C 1.084 177.719 176.600 0.058 0.000 1.046 197 K CA 1.734 58.049 56.287 0.047 0.000 0.938 197 K CB -0.169 32.355 32.500 0.039 0.000 0.737 197 K HN 0.089 nan 8.250 nan 0.000 0.458 198 N N -0.523 118.210 118.700 0.054 0.000 2.280 198 N HA -0.000 4.727 4.740 -0.021 0.000 0.192 198 N C -0.768 174.792 175.510 0.084 0.000 1.109 198 N CA -0.368 52.719 53.050 0.062 0.000 0.855 198 N CB 0.254 38.779 38.487 0.063 0.000 0.974 198 N HN 0.202 nan 8.380 nan 0.000 0.482 199 Y N 2.326 122.562 120.300 -0.107 0.000 2.539 199 Y HA 0.298 4.838 4.550 -0.017 0.000 0.352 199 Y C 0.409 176.212 175.900 -0.162 0.000 1.004 199 Y CA -1.348 56.644 58.100 -0.181 0.000 1.278 199 Y CB 0.155 38.449 38.460 -0.277 0.000 1.136 199 Y HN -0.003 nan 8.280 nan 0.000 0.528 200 A N 6.035 128.927 122.820 0.120 0.000 2.448 200 A HA -0.000 4.307 4.320 -0.021 0.000 0.239 200 A C -1.121 176.508 177.584 0.074 0.000 1.080 200 A CA -0.115 51.957 52.037 0.058 0.000 0.779 200 A CB 0.314 19.275 19.000 -0.064 0.000 1.026 200 A HN 0.934 nan 8.150 nan 0.000 0.499 201 W N -0.002 121.339 121.300 0.069 0.000 2.438 201 W HA 0.507 5.163 4.660 -0.006 0.000 0.324 201 W C 0.787 177.039 176.519 -0.446 0.000 1.119 201 W CA 0.254 57.450 57.345 -0.248 0.000 1.221 201 W CB 1.488 30.653 29.460 -0.493 0.000 1.253 201 W HN 0.940 nan 8.180 nan 0.000 0.555 202 G N 1.594 110.254 108.800 -0.232 0.000 2.448 202 G HA2 0.474 4.422 3.960 -0.021 0.000 0.285 202 G HA3 0.474 4.422 3.960 -0.021 0.000 0.285 202 G C -2.080 172.447 174.900 -0.622 0.000 1.176 202 G CA -0.417 44.261 45.100 -0.703 0.000 0.852 202 G HN 0.430 nan 8.290 nan 0.000 0.530 203 Y N -0.031 120.186 120.300 -0.140 0.000 2.326 203 Y HA 0.489 5.025 4.550 -0.024 0.000 0.329 203 Y C 0.485 176.378 175.900 -0.011 0.000 0.973 203 Y CA -0.796 57.279 58.100 -0.042 0.000 1.162 203 Y CB 2.124 40.565 38.460 -0.032 0.000 1.147 203 Y HN 0.489 nan 8.280 nan 0.000 0.456 204 R N 3.138 123.699 120.500 0.101 0.000 2.388 204 R HA 0.277 4.605 4.340 -0.021 0.000 0.314 204 R C -0.447 175.900 176.300 0.078 0.000 0.959 204 R CA -0.232 55.919 56.100 0.084 0.000 0.851 204 R CB 0.543 30.879 30.300 0.060 0.000 1.168 204 R HN 0.857 nan 8.270 nan 0.000 0.472 205 E N 2.870 123.115 120.200 0.076 0.000 2.440 205 E HA -0.255 4.082 4.350 -0.021 0.000 0.246 205 E C 0.464 177.099 176.600 0.058 0.000 1.165 205 E CA 0.973 57.405 56.400 0.054 0.000 0.726 205 E CB -1.127 28.595 29.700 0.037 0.000 1.271 205 E HN 1.205 nan 8.360 nan 0.000 0.397 206 G N -0.388 108.469 108.800 0.095 0.000 2.184 206 G HA2 -0.340 3.607 3.960 -0.021 0.000 0.264 206 G HA3 -0.340 3.607 3.960 -0.021 0.000 0.264 206 G C 0.244 175.234 174.900 0.150 0.000 0.975 206 G CA 0.924 46.087 45.100 0.104 0.000 0.642 206 G HN 0.156 nan 8.290 nan 0.000 0.536 207 K N 0.724 121.187 120.400 0.106 0.000 2.130 207 K HA 0.689 4.996 4.320 -0.021 0.000 0.268 207 K C 0.456 177.014 176.600 -0.070 0.000 0.983 207 K CA 0.139 56.438 56.287 0.019 0.000 0.893 207 K CB 1.719 34.205 32.500 -0.023 0.000 1.066 207 K HN 0.533 nan 8.250 nan 0.000 0.450 208 A N 2.473 125.142 122.820 -0.250 0.000 2.409 208 A HA 0.431 4.739 4.320 -0.021 0.000 0.267 208 A C 0.073 177.466 177.584 -0.319 0.000 1.127 208 A CA -0.418 51.269 52.037 -0.582 0.000 0.795 208 A CB -0.012 18.460 19.000 -0.880 0.000 1.061 208 A HN 0.507 nan 8.150 nan 0.000 0.502 209 V N 0.742 120.587 119.914 -0.116 0.000 3.114 209 V HA 0.727 4.834 4.120 -0.021 0.000 0.308 209 V C -0.750 175.490 176.094 0.244 0.000 1.168 209 V CA -0.824 61.531 62.300 0.092 0.000 1.015 209 V CB 1.380 33.243 31.823 0.068 0.000 1.050 209 V HN 0.984 nan 8.190 nan 0.000 0.433 210 H N -0.139 119.067 119.070 0.226 0.000 2.821 210 H HA 0.677 5.223 4.556 -0.017 0.000 0.373 210 H C -0.805 174.621 175.328 0.162 0.000 1.165 210 H CA -0.918 55.209 56.048 0.132 0.000 1.154 210 H CB 2.367 32.073 29.762 -0.093 0.000 1.765 210 H HN 0.802 nan 8.280 nan 0.000 0.549 211 V N 2.382 122.473 119.914 0.296 0.000 2.673 211 V HA 0.012 4.119 4.120 -0.021 0.000 0.303 211 V C -0.229 175.981 176.094 0.193 0.000 1.046 211 V CA 0.352 62.787 62.300 0.224 0.000 1.126 211 V CB 0.805 32.764 31.823 0.226 0.000 0.934 211 V HN 0.730 nan 8.190 nan 0.000 0.487 212 S N 7.318 123.117 115.700 0.165 0.000 2.586 212 S HA 0.501 4.958 4.470 -0.021 0.000 0.274 212 S C -2.298 172.393 174.600 0.152 0.000 1.281 212 S CA -0.721 57.561 58.200 0.137 0.000 1.035 212 S CB 1.139 64.400 63.200 0.101 0.000 0.962 212 S HN 0.823 nan 8.310 nan 0.000 0.512 213 P HA 0.440 nan 4.420 nan 0.000 0.267 213 P C -0.095 177.262 177.300 0.095 0.000 1.200 213 P CA -0.021 63.129 63.100 0.084 0.000 0.772 213 P CB 0.385 32.113 31.700 0.047 0.000 0.855 214 G N -0.187 108.661 108.800 0.080 0.000 2.646 214 G HA2 0.561 4.508 3.960 -0.021 0.000 0.291 214 G HA3 0.561 4.508 3.960 -0.021 0.000 0.291 214 G C -1.536 173.367 174.900 0.005 0.000 1.445 214 G CA -0.467 44.682 45.100 0.082 0.000 0.814 214 G HN 0.538 nan 8.290 nan 0.000 0.495 215 A N 0.141 122.952 122.820 -0.015 0.000 2.477 215 A HA 0.590 4.897 4.320 -0.021 0.000 0.246 215 A C 1.385 178.925 177.584 -0.073 0.000 1.078 215 A CA 0.334 52.340 52.037 -0.052 0.000 0.770 215 A CB -0.294 18.669 19.000 -0.061 0.000 1.011 215 A HN 1.752 nan 8.150 nan 0.000 0.494 216 L N 0.255 121.398 121.223 -0.133 0.000 4.179 216 L HA -0.326 4.001 4.340 -0.021 0.000 0.418 216 L C 1.231 177.889 176.870 -0.353 0.000 1.168 216 L CA 0.708 55.419 54.840 -0.215 0.000 0.972 216 L CB -1.795 40.198 42.059 -0.110 0.000 2.005 216 L HN 0.996 nan 8.230 nan 0.000 0.935 217 D N 0.369 120.519 120.400 -0.416 0.000 2.117 217 D HA -0.149 4.478 4.640 -0.021 0.000 0.197 217 D C 1.967 177.802 176.300 -0.774 0.000 0.987 217 D CA 1.491 54.943 54.000 -0.914 0.000 0.829 217 D CB -0.126 40.339 40.800 -0.558 0.000 0.961 217 D HN 0.454 nan 8.370 nan 0.000 0.460 218 A N 0.833 123.390 122.820 -0.438 0.000 1.883 218 A HA -0.220 4.087 4.320 -0.021 0.000 0.217 218 A C 2.119 179.503 177.584 -0.333 0.000 1.186 218 A CA 1.974 53.849 52.037 -0.271 0.000 0.624 218 A CB -0.676 18.250 19.000 -0.123 0.000 0.822 218 A HN 0.215 nan 8.150 nan 0.000 0.444 219 E N -0.374 119.419 120.200 -0.678 0.000 2.208 219 E HA 0.134 4.472 4.350 -0.021 0.000 0.193 219 E C 1.945 178.389 176.600 -0.260 0.000 0.988 219 E CA 1.201 57.154 56.400 -0.746 0.000 0.828 219 E CB -0.234 28.923 29.700 -0.905 0.000 0.763 219 E HN 0.598 nan 8.360 nan 0.000 0.478 220 A N -0.415 122.249 122.820 -0.259 0.000 2.035 220 A HA 0.104 4.411 4.320 -0.021 0.000 0.208 220 A C 0.836 178.483 177.584 0.105 0.000 1.206 220 A CA 0.657 52.669 52.037 -0.041 0.000 0.773 220 A CB 0.013 19.058 19.000 0.075 0.000 0.878 220 A HN 0.403 nan 8.150 nan 0.000 0.469 221 Y N -4.346 115.969 120.300 0.025 0.000 3.091 221 Y HA 0.446 4.983 4.550 -0.022 0.000 0.284 221 Y C 0.819 176.737 175.900 0.030 0.000 1.048 221 Y CA -0.461 57.669 58.100 0.051 0.000 1.290 221 Y CB -0.431 38.066 38.460 0.062 0.000 1.331 221 Y HN 0.006 nan 8.280 nan 0.000 0.597 222 G N 1.005 109.702 108.800 -0.173 0.000 3.371 222 G HA2 0.410 4.358 3.960 -0.021 0.000 0.248 222 G HA3 0.410 4.358 3.960 -0.021 0.000 0.248 222 G C -0.361 174.504 174.900 -0.058 0.000 1.161 222 G CA 0.014 45.053 45.100 -0.102 0.000 0.796 222 G HN 0.112 nan 8.290 nan 0.000 0.539 223 V N 0.396 120.282 119.914 -0.047 0.000 2.509 223 V HA 0.468 4.576 4.120 -0.021 0.000 0.284 223 V C -0.322 175.679 176.094 -0.155 0.000 1.047 223 V CA -0.595 61.630 62.300 -0.124 0.000 0.952 223 V CB 1.562 33.252 31.823 -0.221 0.000 0.988 223 V HN 0.144 nan 8.190 nan 0.000 0.469 224 K N 2.248 122.519 120.400 -0.216 0.000 2.316 224 K HA 0.821 5.129 4.320 -0.021 0.000 0.251 224 K C -0.527 175.940 176.600 -0.222 0.000 0.934 224 K CA -0.246 55.904 56.287 -0.229 0.000 0.802 224 K CB 2.061 34.333 32.500 -0.381 0.000 1.171 224 K HN 0.700 nan 8.250 nan 0.000 0.426 225 S N -0.159 115.472 115.700 -0.115 0.000 2.656 225 S HA 0.634 5.092 4.470 -0.021 0.000 0.273 225 S C -1.273 173.373 174.600 0.077 0.000 1.168 225 S CA -0.713 57.419 58.200 -0.113 0.000 0.817 225 S CB 0.985 64.082 63.200 -0.173 0.000 1.146 225 S HN 0.693 nan 8.310 nan 0.000 0.475 226 T N 0.029 114.619 114.554 0.059 0.000 2.944 226 T HA 0.530 4.868 4.350 -0.021 0.000 0.284 226 T C 1.231 176.008 174.700 0.128 0.000 1.010 226 T CA -0.550 61.633 62.100 0.138 0.000 1.025 226 T CB 0.854 69.744 68.868 0.038 0.000 1.079 226 T HN 0.414 nan 8.240 nan 0.000 0.516 227 I N 0.860 121.513 120.570 0.140 0.000 2.361 227 I HA -0.074 4.083 4.170 -0.021 0.000 0.251 227 I C 2.350 178.564 176.117 0.162 0.000 1.133 227 I CA 1.480 62.869 61.300 0.149 0.000 1.413 227 I CB -0.568 37.535 38.000 0.173 0.000 1.073 227 I HN 0.805 nan 8.210 nan 0.000 0.424 228 E N 0.000 120.184 120.200 -0.028 0.000 2.031 228 E HA -0.238 4.099 4.350 -0.021 0.000 0.193 228 E C 1.756 178.415 176.600 0.099 0.000 0.994 228 E CA 1.562 57.941 56.400 -0.035 0.000 0.800 228 E CB -0.301 29.256 29.700 -0.239 0.000 0.752 228 E HN 0.474 nan 8.360 nan 0.000 0.447 229 D N 0.165 120.593 120.400 0.046 0.000 2.178 229 D HA -0.126 4.501 4.640 -0.021 0.000 0.201 229 D C 1.786 178.187 176.300 0.168 0.000 0.980 229 D CA 0.921 54.956 54.000 0.058 0.000 0.842 229 D CB -0.019 40.742 40.800 -0.064 0.000 0.948 229 D HN 0.075 nan 8.370 nan 0.000 0.472 230 M N 0.048 119.766 119.600 0.197 0.000 2.254 230 M HA 0.061 4.528 4.480 -0.021 0.000 0.265 230 M C 2.150 178.628 176.300 0.296 0.000 1.066 230 M CA 0.489 55.970 55.300 0.302 0.000 1.123 230 M CB -0.975 31.779 32.600 0.257 0.000 1.388 230 M HN -0.027 nan 8.290 nan 0.000 0.425 231 A N -0.115 122.853 122.820 0.246 0.000 1.898 231 A HA -0.171 4.137 4.320 -0.021 0.000 0.216 231 A C 2.401 180.058 177.584 0.121 0.000 1.181 231 A CA 1.679 53.822 52.037 0.176 0.000 0.620 231 A CB -0.629 18.506 19.000 0.225 0.000 0.819 231 A HN 0.433 nan 8.150 nan 0.000 0.442 232 R N -1.376 119.220 120.500 0.160 0.000 2.075 232 R HA -0.163 4.164 4.340 -0.021 0.000 0.232 232 R C 2.159 178.568 176.300 0.181 0.000 1.126 232 R CA 1.489 57.666 56.100 0.128 0.000 0.963 232 R CB -0.374 30.005 30.300 0.132 0.000 0.858 232 R HN 0.839 nan 8.270 nan 0.000 0.435 233 W N 0.537 121.867 121.300 0.050 0.000 2.338 233 W HA -0.222 4.426 4.660 -0.020 0.000 0.304 233 W C 1.423 177.900 176.519 -0.070 0.000 1.212 233 W CA 1.207 58.579 57.345 0.045 0.000 1.264 233 W CB -0.056 29.493 29.460 0.148 0.000 1.142 233 W HN -0.035 nan 8.180 nan 0.000 0.512 234 V N 1.429 121.297 119.914 -0.076 0.000 2.295 234 V HA -0.358 3.749 4.120 -0.021 0.000 0.246 234 V C 2.408 178.175 176.094 -0.546 0.000 1.049 234 V CA 2.391 64.449 62.300 -0.403 0.000 1.024 234 V CB -1.145 30.563 31.823 -0.190 0.000 0.648 234 V HN 0.251 nan 8.190 nan 0.000 0.447 235 Q N -0.071 119.549 119.800 -0.300 0.000 2.096 235 Q HA -0.198 4.129 4.340 -0.021 0.000 0.204 235 Q C 2.459 178.263 176.000 -0.326 0.000 0.982 235 Q CA 2.039 57.672 55.803 -0.282 0.000 0.850 235 Q CB -0.334 28.311 28.738 -0.156 0.000 0.901 235 Q HN 0.624 nan 8.270 nan 0.000 0.422 236 S N 0.976 116.504 115.700 -0.286 0.000 2.382 236 S HA -0.103 4.354 4.470 -0.021 0.000 0.228 236 S C 1.528 175.864 174.600 -0.440 0.000 1.027 236 S CA 1.008 59.046 58.200 -0.270 0.000 0.991 236 S CB -0.193 62.922 63.200 -0.142 0.000 0.823 236 S HN 0.373 nan 8.310 nan 0.000 0.469 237 N N 0.959 119.221 118.700 -0.729 0.000 2.409 237 N HA 0.148 4.876 4.740 -0.021 0.000 0.179 237 N C 1.504 176.462 175.510 -0.919 0.000 1.032 237 N CA 0.451 52.961 53.050 -0.901 0.000 0.898 237 N CB -0.071 37.630 38.487 -1.311 0.000 0.971 237 N HN 0.348 nan 8.380 nan 0.000 0.441 238 L N 0.425 121.118 121.223 -0.882 0.000 2.131 238 L HA 0.005 4.332 4.340 -0.021 0.000 0.206 238 L C 0.544 177.211 176.870 -0.339 0.000 1.087 238 L CA 1.032 55.511 54.840 -0.602 0.000 0.767 238 L CB 0.143 41.909 42.059 -0.490 0.000 0.917 238 L HN -0.095 nan 8.230 nan 0.000 0.441 239 K N -0.174 120.042 120.400 -0.306 0.000 2.877 239 K HA 0.197 4.504 4.320 -0.021 0.000 0.176 239 K C -1.871 174.624 176.600 -0.175 0.000 1.075 239 K CA -1.211 54.954 56.287 -0.203 0.000 0.939 239 K CB 1.178 33.578 32.500 -0.167 0.000 1.237 239 K HN -0.100 nan 8.250 nan 0.000 0.607 240 P HA -0.174 nan 4.420 nan 0.000 0.221 240 P C 1.046 178.294 177.300 -0.087 0.000 1.145 240 P CA 0.753 63.775 63.100 -0.130 0.000 0.795 240 P CB 0.275 31.904 31.700 -0.117 0.000 0.775 241 L N 0.207 121.380 121.223 -0.083 0.000 2.275 241 L HA -0.074 4.254 4.340 -0.021 0.000 0.215 241 L C 1.636 178.472 176.870 -0.056 0.000 1.119 241 L CA 1.679 56.482 54.840 -0.062 0.000 0.790 241 L CB -1.689 40.334 42.059 -0.059 0.000 0.919 241 L HN -0.010 nan 8.230 nan 0.000 0.443 242 D N -0.036 120.323 120.400 -0.068 0.000 2.348 242 D HA -0.025 4.603 4.640 -0.021 0.000 0.216 242 D C 0.641 176.915 176.300 -0.044 0.000 0.970 242 D CA 0.466 54.431 54.000 -0.058 0.000 0.889 242 D CB 0.115 40.872 40.800 -0.071 0.000 0.912 242 D HN 0.170 nan 8.370 nan 0.000 0.524 243 I N 1.530 122.074 120.570 -0.042 0.000 2.416 243 I HA 0.028 4.186 4.170 -0.021 0.000 0.288 243 I C 1.490 177.597 176.117 -0.017 0.000 1.051 243 I CA -0.188 61.097 61.300 -0.023 0.000 1.375 243 I CB 0.830 38.819 38.000 -0.017 0.000 1.407 243 I HN -0.190 nan 8.210 nan 0.000 0.516 244 N N 3.760 122.453 118.700 -0.011 0.000 2.333 244 N HA -0.055 4.673 4.740 -0.021 0.000 0.178 244 N C 0.051 175.557 175.510 -0.007 0.000 1.018 244 N CA 0.474 53.517 53.050 -0.010 0.000 0.882 244 N CB 0.058 38.540 38.487 -0.009 0.000 0.984 244 N HN 0.551 nan 8.380 nan 0.000 0.434 245 E N 1.352 121.551 120.200 -0.002 0.000 2.265 245 E HA 0.150 4.487 4.350 -0.021 0.000 0.272 245 E C 1.209 177.809 176.600 -0.000 0.000 1.067 245 E CA 0.021 56.420 56.400 -0.000 0.000 0.900 245 E CB 0.569 30.272 29.700 0.005 0.000 1.017 245 E HN 0.238 nan 8.360 nan 0.000 0.431 246 K N 2.518 122.916 120.400 -0.003 0.000 1.991 246 K HA -0.214 4.094 4.320 -0.021 0.000 0.212 246 K C 2.088 178.690 176.600 0.003 0.000 1.049 246 K CA 2.404 58.690 56.287 -0.002 0.000 0.932 246 K CB -1.723 30.775 32.500 -0.003 0.000 0.717 246 K HN 0.702 nan 8.250 nan 0.000 0.441 247 T N -0.617 113.940 114.554 0.004 0.000 2.833 247 T HA -0.105 4.232 4.350 -0.021 0.000 0.269 247 T C 1.988 176.699 174.700 0.019 0.000 1.054 247 T CA 1.465 63.571 62.100 0.010 0.000 1.135 247 T CB -0.240 68.630 68.868 0.003 0.000 0.869 247 T HN 0.254 nan 8.240 nan 0.000 0.466 248 L N 1.338 122.573 121.223 0.020 0.000 2.044 248 L HA 0.072 4.399 4.340 -0.021 0.000 0.205 248 L C 2.811 179.702 176.870 0.035 0.000 1.075 248 L CA 1.999 56.862 54.840 0.038 0.000 0.747 248 L CB -1.195 40.891 42.059 0.044 0.000 0.903 248 L HN 0.466 nan 8.230 nan 0.000 0.435 249 Q N -0.691 119.118 119.800 0.014 0.000 2.030 249 Q HA -0.328 3.999 4.340 -0.021 0.000 0.204 249 Q C 2.319 178.320 176.000 0.001 0.000 0.986 249 Q CA 2.464 58.264 55.803 -0.005 0.000 0.843 249 Q CB -0.398 28.332 28.738 -0.014 0.000 0.904 249 Q HN 0.728 nan 8.270 nan 0.000 0.420 250 Q N -0.640 119.166 119.800 0.010 0.000 2.135 250 Q HA -0.147 4.181 4.340 -0.021 0.000 0.204 250 Q C 1.959 177.984 176.000 0.041 0.000 0.981 250 Q CA 1.576 57.390 55.803 0.019 0.000 0.856 250 Q CB -0.410 28.339 28.738 0.019 0.000 0.902 250 Q HN 0.572 nan 8.270 nan 0.000 0.425 251 G N 1.048 109.880 108.800 0.053 0.000 2.418 251 G HA2 -0.244 3.703 3.960 -0.021 0.000 0.217 251 G HA3 -0.244 3.703 3.960 -0.021 0.000 0.217 251 G C 1.385 176.348 174.900 0.106 0.000 1.158 251 G CA 0.925 46.076 45.100 0.086 0.000 0.771 251 G HN 0.383 nan 8.290 nan 0.000 0.545 252 I N 0.421 121.035 120.570 0.074 0.000 2.286 252 I HA -0.228 3.929 4.170 -0.021 0.000 0.248 252 I C 3.035 179.182 176.117 0.049 0.000 1.115 252 I CA 1.190 62.524 61.300 0.056 0.000 1.392 252 I CB -0.252 37.724 38.000 -0.041 0.000 1.065 252 I HN 0.277 nan 8.210 nan 0.000 0.418 253 Q N 0.495 120.310 119.800 0.025 0.000 2.079 253 Q HA -0.154 4.173 4.340 -0.021 0.000 0.200 253 Q C 2.394 178.428 176.000 0.056 0.000 0.974 253 Q CA 1.258 57.069 55.803 0.013 0.000 0.840 253 Q CB -0.161 28.573 28.738 -0.006 0.000 0.898 253 Q HN 0.527 nan 8.270 nan 0.000 0.430 254 L N 0.321 121.601 121.223 0.095 0.000 2.083 254 L HA -0.164 4.164 4.340 -0.021 0.000 0.209 254 L C 2.428 179.447 176.870 0.248 0.000 1.083 254 L CA 0.899 55.832 54.840 0.155 0.000 0.752 254 L CB -0.569 41.587 42.059 0.162 0.000 0.899 254 L HN 0.217 nan 8.230 nan 0.000 0.433 255 A N -0.863 122.104 122.820 0.245 0.000 2.066 255 A HA -0.158 4.150 4.320 -0.021 0.000 0.218 255 A C 2.028 179.839 177.584 0.378 0.000 1.157 255 A CA 1.018 53.259 52.037 0.340 0.000 0.670 255 A CB -0.224 19.014 19.000 0.397 0.000 0.804 255 A HN 0.489 nan 8.150 nan 0.000 0.453 256 Q N 0.039 119.971 119.800 0.221 0.000 2.280 256 Q HA 0.186 4.513 4.340 -0.021 0.000 0.201 256 Q C -0.172 175.850 176.000 0.037 0.000 0.890 256 Q CA -0.306 55.568 55.803 0.118 0.000 0.947 256 Q CB 0.402 29.132 28.738 -0.014 0.000 1.081 256 Q HN 0.496 nan 8.270 nan 0.000 0.502 257 S N 0.848 116.556 115.700 0.013 0.000 2.592 257 S HA 0.267 4.724 4.470 -0.021 0.000 0.271 257 S C 0.042 174.445 174.600 -0.328 0.000 1.326 257 S CA -0.316 57.743 58.200 -0.236 0.000 1.024 257 S CB 0.662 63.613 63.200 -0.414 0.000 0.921 257 S HN 0.227 nan 8.310 nan 0.000 0.527 258 R N 1.421 121.697 120.500 -0.372 0.000 2.204 258 R HA 0.250 4.577 4.340 -0.021 0.000 0.341 258 R C -0.358 175.750 176.300 -0.321 0.000 1.035 258 R CA -0.140 55.843 56.100 -0.195 0.000 0.887 258 R CB 0.350 30.520 30.300 -0.217 0.000 1.114 258 R HN 0.685 nan 8.270 nan 0.000 0.473 259 Y N 0.720 121.041 120.300 0.034 0.000 2.389 259 Y HA 0.127 4.664 4.550 -0.021 0.000 0.292 259 Y C 0.196 175.827 175.900 -0.448 0.000 1.117 259 Y CA 0.419 58.389 58.100 -0.215 0.000 1.195 259 Y CB 0.471 38.828 38.460 -0.171 0.000 1.076 259 Y HN 0.462 nan 8.280 nan 0.000 0.548 260 W N -0.474 121.010 121.300 0.306 0.000 3.083 260 W HA 0.567 5.215 4.660 -0.021 0.000 0.333 260 W C -0.932 175.707 176.519 0.200 0.000 1.217 260 W CA -1.042 56.436 57.345 0.222 0.000 1.170 260 W CB 1.104 30.679 29.460 0.192 0.000 1.437 260 W HN -0.456 nan 8.180 nan 0.000 0.557 261 Q N 1.214 121.224 119.800 0.350 0.000 2.347 261 Q HA 0.659 4.986 4.340 -0.021 0.000 0.271 261 Q C -1.312 174.708 176.000 0.033 0.000 1.064 261 Q CA -0.526 55.295 55.803 0.030 0.000 0.800 261 Q CB 2.524 31.192 28.738 -0.118 0.000 1.304 261 Q HN 0.455 nan 8.270 nan 0.000 0.438 262 T N 2.225 116.747 114.554 -0.053 0.000 3.170 262 T HA 0.620 4.957 4.350 -0.021 0.000 0.315 262 T C 0.298 174.953 174.700 -0.075 0.000 0.967 262 T CA 0.739 62.820 62.100 -0.032 0.000 1.024 262 T CB 0.671 69.542 68.868 0.006 0.000 1.018 262 T HN 1.159 nan 8.240 nan 0.000 0.449 263 G N 5.309 114.063 108.800 -0.076 0.000 2.531 263 G HA2 -0.257 3.691 3.960 -0.021 0.000 0.274 263 G HA3 -0.257 3.691 3.960 -0.021 0.000 0.274 263 G C 0.121 174.945 174.900 -0.126 0.000 1.159 263 G CA 0.708 45.761 45.100 -0.078 0.000 0.969 263 G HN 1.193 nan 8.290 nan 0.000 0.554 264 D N -0.064 120.265 120.400 -0.118 0.000 2.463 264 D HA 0.377 5.004 4.640 -0.021 0.000 0.224 264 D C 0.915 177.101 176.300 -0.191 0.000 1.174 264 D CA 0.065 53.974 54.000 -0.151 0.000 0.829 264 D CB 0.093 40.850 40.800 -0.071 0.000 0.993 264 D HN 0.568 nan 8.370 nan 0.000 0.497 265 M N 0.777 120.256 119.600 -0.202 0.000 2.472 265 M HA 0.424 4.891 4.480 -0.021 0.000 0.331 265 M C -1.660 174.502 176.300 -0.231 0.000 1.170 265 M CA -0.627 54.621 55.300 -0.086 0.000 1.009 265 M CB 1.762 34.400 32.600 0.062 0.000 1.672 265 M HN -0.126 nan 8.290 nan 0.000 0.453 266 Y N 1.630 122.038 120.300 0.181 0.000 2.393 266 Y HA 0.367 4.905 4.550 -0.021 0.000 0.341 266 Y C -0.332 175.731 175.900 0.272 0.000 0.988 266 Y CA -0.672 57.550 58.100 0.203 0.000 1.078 266 Y CB 1.688 40.233 38.460 0.142 0.000 1.203 266 Y HN 0.562 nan 8.280 nan 0.000 0.453 267 Q N 1.964 122.054 119.800 0.484 0.000 2.296 267 Q HA 0.578 4.906 4.340 -0.021 0.000 0.257 267 Q C -0.073 176.242 176.000 0.526 0.000 0.942 267 Q CA -0.222 55.872 55.803 0.486 0.000 0.939 267 Q CB 1.233 30.271 28.738 0.500 0.000 1.198 267 Q HN 0.889 nan 8.270 nan 0.000 0.429 268 G N 2.680 111.758 108.800 0.464 0.000 2.857 268 G HA2 0.488 4.435 3.960 -0.021 0.000 0.217 268 G HA3 0.488 4.435 3.960 -0.021 0.000 0.217 268 G C -0.950 174.137 174.900 0.312 0.000 1.357 268 G CA -0.865 44.535 45.100 0.501 0.000 1.033 268 G HN 0.597 nan 8.290 nan 0.000 0.571 269 L N 1.325 122.700 121.223 0.253 0.000 2.302 269 L HA 0.431 4.758 4.340 -0.021 0.000 0.285 269 L C 1.415 178.334 176.870 0.083 0.000 1.090 269 L CA 0.530 55.382 54.840 0.019 0.000 0.866 269 L CB 0.296 42.367 42.059 0.019 0.000 1.244 269 L HN 1.058 nan 8.230 nan 0.000 0.435 270 G N 2.101 110.919 108.800 0.030 0.000 3.909 270 G HA2 -0.297 3.650 3.960 -0.021 0.000 0.218 270 G HA3 -0.297 3.650 3.960 -0.021 0.000 0.218 270 G C -0.029 174.924 174.900 0.088 0.000 1.404 270 G CA -0.218 44.898 45.100 0.026 0.000 0.905 270 G HN 0.499 nan 8.290 nan 0.000 0.589 271 W N 2.201 123.634 121.300 0.221 0.000 2.150 271 W HA 0.603 5.251 4.660 -0.020 0.000 0.341 271 W C 0.736 177.407 176.519 0.255 0.000 1.276 271 W CA -0.168 57.304 57.345 0.212 0.000 1.238 271 W CB 0.431 29.981 29.460 0.150 0.000 1.128 271 W HN 0.305 nan 8.180 nan 0.000 0.581 272 E N 1.496 122.048 120.200 0.586 0.000 2.222 272 E HA 0.489 4.826 4.350 -0.021 0.000 0.267 272 E C -0.816 176.073 176.600 0.481 0.000 0.884 272 E CA -1.041 55.668 56.400 0.515 0.000 0.764 272 E CB 1.632 31.635 29.700 0.504 0.000 1.169 272 E HN 0.147 nan 8.360 nan 0.000 0.413 273 M N 2.087 121.913 119.600 0.378 0.000 2.662 273 M HA 0.553 5.021 4.480 -0.021 0.000 0.310 273 M C -1.343 175.163 176.300 0.343 0.000 1.204 273 M CA -0.480 54.981 55.300 0.268 0.000 0.891 273 M CB 1.518 34.210 32.600 0.153 0.000 1.732 273 M HN 0.332 nan 8.290 nan 0.000 0.467 274 L N 0.159 121.554 121.223 0.287 0.000 2.434 274 L HA 0.474 4.801 4.340 -0.021 0.000 0.260 274 L C -1.002 176.036 176.870 0.279 0.000 0.983 274 L CA -0.698 54.327 54.840 0.308 0.000 0.820 274 L CB 2.105 44.265 42.059 0.168 0.000 1.361 274 L HN 0.553 nan 8.230 nan 0.000 0.410 275 D N 1.487 122.045 120.400 0.265 0.000 2.425 275 D HA -0.018 4.609 4.640 -0.021 0.000 0.247 275 D C -0.942 175.493 176.300 0.225 0.000 1.147 275 D CA 0.310 54.427 54.000 0.195 0.000 0.879 275 D CB 1.118 42.007 40.800 0.148 0.000 1.179 275 D HN 0.337 nan 8.370 nan 0.000 0.456 276 W N 5.146 126.498 121.300 0.087 0.000 2.496 276 W HA 0.287 4.934 4.660 -0.021 0.000 0.327 276 W C -2.339 174.226 176.519 0.077 0.000 1.086 276 W CA -1.994 55.418 57.345 0.112 0.000 1.222 276 W CB 1.166 30.718 29.460 0.153 0.000 1.304 276 W HN 0.223 nan 8.180 nan 0.000 0.547 277 P HA 0.073 nan 4.420 nan 0.000 0.268 277 P C -0.404 176.562 177.300 -0.557 0.000 1.204 277 P CA 0.240 62.568 63.100 -1.287 0.000 0.768 277 P CB 1.343 32.508 31.700 -0.892 0.000 0.842 278 V N -0.104 119.518 119.914 -0.486 0.000 2.881 278 V HA 0.548 4.655 4.120 -0.021 0.000 0.316 278 V C -0.024 175.890 176.094 -0.300 0.000 1.070 278 V CA -1.190 60.978 62.300 -0.220 0.000 0.976 278 V CB 1.592 33.345 31.823 -0.116 0.000 1.038 278 V HN 0.555 nan 8.190 nan 0.000 0.446 279 N N 3.114 121.643 118.700 -0.284 0.000 2.414 279 N HA 0.441 5.168 4.740 -0.021 0.000 0.256 279 N C -1.782 173.439 175.510 -0.481 0.000 1.029 279 N CA -2.011 50.837 53.050 -0.336 0.000 0.948 279 N CB 1.492 39.835 38.487 -0.240 0.000 1.102 279 N HN 0.385 nan 8.380 nan 0.000 0.496 280 P HA -0.183 nan 4.420 nan 0.000 0.214 280 P C 0.833 177.800 177.300 -0.554 0.000 1.172 280 P CA 2.636 65.135 63.100 -1.001 0.000 0.925 280 P CB -0.233 30.534 31.700 -1.555 0.000 0.793 281 D N -0.875 119.267 120.400 -0.430 0.000 2.228 281 D HA -0.220 4.407 4.640 -0.021 0.000 0.203 281 D C 2.083 178.253 176.300 -0.217 0.000 0.988 281 D CA 1.816 55.654 54.000 -0.270 0.000 0.864 281 D CB -1.207 39.465 40.800 -0.214 0.000 0.928 281 D HN 0.288 nan 8.370 nan 0.000 0.469 282 S N -0.644 114.913 115.700 -0.238 0.000 2.395 282 S HA 0.007 4.464 4.470 -0.021 0.000 0.225 282 S C 2.099 176.604 174.600 -0.158 0.000 1.027 282 S CA 1.100 59.194 58.200 -0.177 0.000 0.965 282 S CB -0.466 62.632 63.200 -0.170 0.000 0.812 282 S HN 0.734 nan 8.310 nan 0.000 0.482 283 I N -1.404 119.030 120.570 -0.228 0.000 2.867 283 I HA 0.183 4.341 4.170 -0.021 0.000 0.265 283 I C 2.084 178.148 176.117 -0.088 0.000 1.162 283 I CA 0.453 61.653 61.300 -0.166 0.000 1.471 283 I CB -0.453 37.319 38.000 -0.380 0.000 1.123 283 I HN 0.181 nan 8.210 nan 0.000 0.440 284 I N 1.835 122.306 120.570 -0.166 0.000 2.133 284 I HA -0.235 3.923 4.170 -0.021 0.000 0.238 284 I C 2.502 178.567 176.117 -0.087 0.000 1.074 284 I CA 1.574 62.800 61.300 -0.122 0.000 1.342 284 I CB -0.574 37.327 38.000 -0.165 0.000 1.053 284 I HN 0.343 nan 8.210 nan 0.000 0.404 285 N N 1.118 119.760 118.700 -0.097 0.000 2.354 285 N HA -0.077 4.650 4.740 -0.021 0.000 0.179 285 N C 1.829 177.307 175.510 -0.054 0.000 1.021 285 N CA 1.195 54.201 53.050 -0.073 0.000 0.887 285 N CB 0.026 38.466 38.487 -0.077 0.000 0.974 285 N HN 0.359 nan 8.380 nan 0.000 0.437 286 G N -0.065 108.707 108.800 -0.048 0.000 2.470 286 G HA2 -0.215 3.732 3.960 -0.021 0.000 0.220 286 G HA3 -0.215 3.732 3.960 -0.021 0.000 0.220 286 G C 1.686 176.591 174.900 0.008 0.000 1.121 286 G CA 1.262 46.352 45.100 -0.017 0.000 0.766 286 G HN 0.509 nan 8.290 nan 0.000 0.553 287 S N -0.226 115.479 115.700 0.009 0.000 2.421 287 S HA 0.000 4.457 4.470 -0.021 0.000 0.224 287 S C 0.952 175.518 174.600 -0.057 0.000 1.035 287 S CA 0.231 58.430 58.200 -0.002 0.000 0.953 287 S CB -0.162 63.044 63.200 0.010 0.000 0.810 287 S HN 0.260 nan 8.310 nan 0.000 0.497 288 D N 2.407 122.773 120.400 -0.057 0.000 2.703 288 D HA -0.058 4.569 4.640 -0.021 0.000 0.225 288 D C 0.487 176.747 176.300 -0.066 0.000 1.119 288 D CA 0.319 54.283 54.000 -0.060 0.000 0.845 288 D CB 0.303 41.074 40.800 -0.048 0.000 1.182 288 D HN 0.172 nan 8.370 nan 0.000 0.493 289 N N 3.233 121.892 118.700 -0.068 0.000 2.430 289 N HA -0.176 4.551 4.740 -0.021 0.000 0.186 289 N C 1.602 177.083 175.510 -0.049 0.000 1.032 289 N CA 1.375 54.382 53.050 -0.070 0.000 0.893 289 N CB -0.165 38.289 38.487 -0.054 0.000 0.957 289 N HN 0.633 nan 8.380 nan 0.000 0.442 290 K N 0.752 121.130 120.400 -0.037 0.000 2.280 290 K HA -0.002 4.306 4.320 -0.021 0.000 0.202 290 K C 1.945 178.528 176.600 -0.028 0.000 1.047 290 K CA 0.876 57.147 56.287 -0.026 0.000 0.942 290 K CB -0.324 32.162 32.500 -0.023 0.000 0.739 290 K HN 0.259 nan 8.250 nan 0.000 0.457 291 I N -1.529 119.017 120.570 -0.040 0.000 3.443 291 I HA 0.120 4.277 4.170 -0.021 0.000 0.277 291 I C 2.799 178.884 176.117 -0.052 0.000 1.169 291 I CA 0.661 61.937 61.300 -0.039 0.000 1.419 291 I CB 0.351 38.328 38.000 -0.037 0.000 1.331 291 I HN 0.240 nan 8.210 nan 0.000 0.458 292 A N 1.224 123.995 122.820 -0.082 0.000 1.978 292 A HA -0.112 4.195 4.320 -0.021 0.000 0.220 292 A C 2.050 179.522 177.584 -0.186 0.000 1.170 292 A CA 1.523 53.472 52.037 -0.147 0.000 0.636 292 A CB -0.598 18.275 19.000 -0.211 0.000 0.810 292 A HN 0.448 nan 8.150 nan 0.000 0.448 293 L N -1.473 119.681 121.223 -0.116 0.000 2.616 293 L HA 0.312 4.639 4.340 -0.021 0.000 0.229 293 L C 1.259 178.144 176.870 0.025 0.000 1.110 293 L CA -0.045 54.772 54.840 -0.039 0.000 0.884 293 L CB -0.291 41.761 42.059 -0.012 0.000 1.115 293 L HN 0.330 nan 8.230 nan 0.000 0.481 294 A N 0.895 123.720 122.820 0.007 0.000 2.313 294 A HA 0.639 4.946 4.320 -0.021 0.000 0.261 294 A C 0.457 178.059 177.584 0.029 0.000 1.090 294 A CA -0.017 52.035 52.037 0.025 0.000 0.807 294 A CB 0.309 19.311 19.000 0.002 0.000 1.055 294 A HN 0.196 nan 8.150 nan 0.000 0.492 295 A N 1.242 124.084 122.820 0.037 0.000 2.396 295 A HA 0.553 4.861 4.320 -0.021 0.000 0.279 295 A C 0.431 177.928 177.584 -0.146 0.000 1.165 295 A CA -0.142 51.877 52.037 -0.031 0.000 0.824 295 A CB -0.090 18.925 19.000 0.024 0.000 1.100 295 A HN 0.731 nan 8.150 nan 0.000 0.516 296 R N 2.775 123.167 120.500 -0.179 0.000 2.686 296 R HA 0.446 4.773 4.340 -0.021 0.000 0.283 296 R C -3.085 173.085 176.300 -0.217 0.000 0.978 296 R CA -1.929 54.069 56.100 -0.171 0.000 0.897 296 R CB 2.275 32.523 30.300 -0.088 0.000 1.192 296 R HN 0.388 nan 8.270 nan 0.000 0.457 297 P HA 0.042 nan 4.420 nan 0.000 0.271 297 P C -0.821 176.427 177.300 -0.088 0.000 1.216 297 P CA -0.380 62.616 63.100 -0.174 0.000 0.776 297 P CB 0.799 32.421 31.700 -0.130 0.000 0.881 298 V N -0.166 119.715 119.914 -0.056 0.000 2.823 298 V HA 0.601 4.708 4.120 -0.021 0.000 0.312 298 V C -0.425 175.801 176.094 0.221 0.000 1.072 298 V CA -1.154 61.189 62.300 0.072 0.000 0.937 298 V CB 2.145 33.984 31.823 0.027 0.000 1.013 298 V HN 0.321 nan 8.190 nan 0.000 0.430 299 K N 2.369 122.939 120.400 0.284 0.000 2.185 299 K HA 0.792 5.099 4.320 -0.021 0.000 0.269 299 K C 0.045 176.881 176.600 0.394 0.000 0.987 299 K CA -0.288 56.163 56.287 0.273 0.000 0.865 299 K CB 1.614 34.203 32.500 0.149 0.000 1.090 299 K HN 1.195 nan 8.250 nan 0.000 0.450 300 A N 4.773 127.773 122.820 0.299 0.000 2.407 300 A HA 0.333 4.640 4.320 -0.021 0.000 0.248 300 A C -0.144 177.375 177.584 -0.110 0.000 1.082 300 A CA -0.361 51.609 52.037 -0.111 0.000 0.785 300 A CB 0.087 18.974 19.000 -0.189 0.000 1.020 300 A HN 0.794 nan 8.150 nan 0.000 0.489 301 I N 2.529 122.956 120.570 -0.237 0.000 2.337 301 I HA 0.199 4.357 4.170 -0.021 0.000 0.285 301 I C -0.366 175.651 176.117 -0.167 0.000 1.041 301 I CA -0.038 61.188 61.300 -0.123 0.000 1.199 301 I CB 1.175 39.128 38.000 -0.078 0.000 1.370 301 I HN 0.554 nan 8.210 nan 0.000 0.470 302 T N 6.131 120.621 114.554 -0.106 0.000 2.821 302 T HA 0.428 4.765 4.350 -0.021 0.000 0.307 302 T C -1.678 172.984 174.700 -0.062 0.000 1.034 302 T CA -1.013 61.034 62.100 -0.089 0.000 0.953 302 T CB 0.809 69.643 68.868 -0.057 0.000 0.968 302 T HN 0.436 nan 8.240 nan 0.000 0.462 303 P HA 0.520 nan 4.420 nan 0.000 0.280 303 P C -3.048 174.170 177.300 -0.136 0.000 1.272 303 P CA -2.161 60.885 63.100 -0.090 0.000 0.819 303 P CB 0.113 31.775 31.700 -0.065 0.000 1.122 304 P HA 0.049 nan 4.420 nan 0.000 0.265 304 P C -0.317 176.826 177.300 -0.263 0.000 1.187 304 P CA 0.480 63.390 63.100 -0.318 0.000 0.766 304 P CB -0.069 31.302 31.700 -0.549 0.000 0.820 305 T N 5.272 119.667 114.554 -0.265 0.000 2.814 305 T HA 0.251 4.589 4.350 -0.021 0.000 0.297 305 T C -2.146 172.419 174.700 -0.225 0.000 0.956 305 T CA -1.135 60.836 62.100 -0.214 0.000 1.123 305 T CB -0.112 68.621 68.868 -0.226 0.000 0.902 305 T HN 0.262 nan 8.240 nan 0.000 0.528 306 P HA 0.203 nan 4.420 nan 0.000 0.269 306 P C -0.396 176.826 177.300 -0.129 0.000 1.215 306 P CA -0.442 62.577 63.100 -0.135 0.000 0.780 306 P CB 0.303 31.947 31.700 -0.093 0.000 0.898 307 A N 2.704 125.460 122.820 -0.105 0.000 2.589 307 A HA -0.021 4.286 4.320 -0.021 0.000 0.259 307 A C 0.215 177.742 177.584 -0.094 0.000 1.000 307 A CA 0.342 52.323 52.037 -0.093 0.000 0.847 307 A CB -0.921 18.038 19.000 -0.069 0.000 0.885 307 A HN 0.374 nan 8.150 nan 0.000 0.508 308 V N 6.390 126.240 119.914 -0.106 0.000 2.389 308 V HA 0.104 4.212 4.120 -0.021 0.000 0.264 308 V C 1.667 177.724 176.094 -0.061 0.000 1.049 308 V CA -0.202 62.045 62.300 -0.088 0.000 0.932 308 V CB 0.607 32.363 31.823 -0.112 0.000 1.011 308 V HN 1.058 nan 8.190 nan 0.000 0.475 309 R N 3.515 123.985 120.500 -0.049 0.000 2.117 309 R HA -0.132 4.195 4.340 -0.021 0.000 0.243 309 R C 1.279 177.566 176.300 -0.021 0.000 1.143 309 R CA 1.565 57.639 56.100 -0.043 0.000 0.968 309 R CB -0.022 30.254 30.300 -0.041 0.000 0.863 309 R HN 0.762 nan 8.270 nan 0.000 0.444 310 A N 1.288 124.123 122.820 0.024 0.000 3.056 310 A HA 0.296 4.604 4.320 -0.021 0.000 0.274 310 A C -0.659 177.025 177.584 0.167 0.000 1.661 310 A CA -0.079 52.029 52.037 0.117 0.000 1.363 310 A CB 0.193 19.291 19.000 0.163 0.000 1.139 310 A HN 0.081 nan 8.150 nan 0.000 0.598 311 S N 0.512 116.271 115.700 0.098 0.000 2.588 311 S HA 0.543 5.000 4.470 -0.021 0.000 0.275 311 S C -1.053 173.604 174.600 0.095 0.000 1.130 311 S CA -0.633 57.647 58.200 0.133 0.000 0.855 311 S CB 1.194 64.397 63.200 0.005 0.000 1.116 311 S HN 0.685 nan 8.310 nan 0.000 0.472 312 W N 3.432 124.729 121.300 -0.006 0.000 2.288 312 W HA 0.547 5.194 4.660 -0.022 0.000 0.325 312 W C -1.759 174.586 176.519 -0.290 0.000 1.019 312 W CA -0.543 56.734 57.345 -0.113 0.000 1.403 312 W CB 0.457 29.966 29.460 0.081 0.000 1.226 312 W HN 0.369 nan 8.180 nan 0.000 0.391 313 V N 7.683 127.142 119.914 -0.759 0.000 2.439 313 V HA 0.390 4.498 4.120 -0.021 0.000 0.282 313 V C 0.158 175.794 176.094 -0.764 0.000 1.039 313 V CA -0.106 61.676 62.300 -0.863 0.000 0.913 313 V CB 1.032 31.817 31.823 -1.729 0.000 0.983 313 V HN 0.674 nan 8.190 nan 0.000 0.460 314 H N 2.644 121.613 119.070 -0.169 0.000 2.918 314 H HA 0.856 5.399 4.556 -0.021 0.000 0.303 314 H C -1.135 174.424 175.328 0.385 0.000 1.380 314 H CA -1.313 54.767 56.048 0.055 0.000 1.134 314 H CB 2.039 31.859 29.762 0.097 0.000 1.842 314 H HN 0.479 nan 8.280 nan 0.000 0.533 315 K N 1.022 121.484 120.400 0.104 0.000 2.583 315 K HA 0.263 4.570 4.320 -0.021 0.000 0.260 315 K C -1.548 175.112 176.600 0.100 0.000 0.931 315 K CA -0.160 56.148 56.287 0.034 0.000 0.849 315 K CB 2.211 34.754 32.500 0.071 0.000 1.347 315 K HN 0.912 nan 8.250 nan 0.000 0.425 316 T N -0.045 114.595 114.554 0.143 0.000 2.934 316 T HA 0.850 5.188 4.350 -0.021 0.000 0.283 316 T C 0.269 175.073 174.700 0.174 0.000 1.005 316 T CA -0.495 61.755 62.100 0.249 0.000 1.041 316 T CB 1.628 70.565 68.868 0.115 0.000 1.042 316 T HN 0.657 nan 8.240 nan 0.000 0.505 317 G N -0.602 108.308 108.800 0.184 0.000 2.719 317 G HA2 0.752 4.700 3.960 -0.021 0.000 0.298 317 G HA3 0.752 4.700 3.960 -0.021 0.000 0.298 317 G C -1.471 173.533 174.900 0.173 0.000 1.411 317 G CA -0.604 44.608 45.100 0.186 0.000 0.991 317 G HN 1.144 nan 8.290 nan 0.000 0.509 318 A N 0.646 123.568 122.820 0.170 0.000 2.604 318 A HA 0.985 5.292 4.320 -0.021 0.000 0.295 318 A C -0.111 177.571 177.584 0.164 0.000 1.067 318 A CA 0.036 52.175 52.037 0.170 0.000 0.683 318 A CB 1.706 20.768 19.000 0.103 0.000 1.281 318 A HN 1.877 nan 8.150 nan 0.000 0.407 319 T N -2.075 112.608 114.554 0.216 0.000 2.804 319 T HA 0.639 4.976 4.350 -0.021 0.000 0.290 319 T C 1.262 176.076 174.700 0.190 0.000 1.099 319 T CA 0.110 62.321 62.100 0.185 0.000 1.011 319 T CB 1.039 70.073 68.868 0.278 0.000 1.291 319 T HN 1.631 nan 8.240 nan 0.000 0.523 320 G N -0.108 108.786 108.800 0.157 0.000 2.469 320 G HA2 0.090 4.037 3.960 -0.021 0.000 0.219 320 G HA3 0.090 4.037 3.960 -0.021 0.000 0.219 320 G C 1.260 176.253 174.900 0.156 0.000 1.150 320 G CA 0.789 45.967 45.100 0.130 0.000 0.763 320 G HN 1.160 nan 8.290 nan 0.000 0.561 321 G N -1.305 107.633 108.800 0.229 0.000 3.020 321 G HA2 0.429 4.376 3.960 -0.021 0.000 0.217 321 G HA3 0.429 4.376 3.960 -0.021 0.000 0.217 321 G C -0.180 174.713 174.900 -0.011 0.000 1.144 321 G CA -0.431 44.727 45.100 0.096 0.000 0.760 321 G HN 0.222 nan 8.290 nan 0.000 0.548 322 F N -0.256 119.827 119.950 0.222 0.000 2.561 322 F HA 0.690 5.204 4.527 -0.022 0.000 0.321 322 F C 0.395 176.338 175.800 0.238 0.000 1.065 322 F CA -1.232 56.936 58.000 0.279 0.000 0.934 322 F CB 2.465 41.654 39.000 0.315 0.000 1.215 322 F HN -0.030 nan 8.300 nan 0.000 0.471 323 G N 0.843 109.922 108.800 0.465 0.000 2.702 323 G HA2 0.544 4.492 3.960 -0.021 0.000 0.295 323 G HA3 0.544 4.492 3.960 -0.021 0.000 0.295 323 G C -1.325 173.763 174.900 0.315 0.000 1.446 323 G CA -0.640 44.627 45.100 0.279 0.000 0.983 323 G HN 0.738 nan 8.290 nan 0.000 0.520 324 S N 1.124 116.980 115.700 0.260 0.000 2.677 324 S HA 0.871 5.328 4.470 -0.021 0.000 0.304 324 S C -1.363 173.430 174.600 0.322 0.000 1.108 324 S CA -1.025 57.341 58.200 0.278 0.000 0.944 324 S CB 2.449 65.805 63.200 0.260 0.000 1.127 324 S HN 1.013 nan 8.310 nan 0.000 0.511 325 Y N -0.258 120.143 120.300 0.168 0.000 2.474 325 Y HA 0.584 5.121 4.550 -0.022 0.000 0.326 325 Y C -2.025 174.013 175.900 0.230 0.000 1.160 325 Y CA -0.815 57.393 58.100 0.180 0.000 1.056 325 Y CB 1.424 39.986 38.460 0.171 0.000 1.330 325 Y HN 0.772 nan 8.280 nan 0.000 0.447 326 V N 4.327 123.994 119.914 -0.412 0.000 2.709 326 V HA 0.984 5.092 4.120 -0.021 0.000 0.308 326 V C -0.929 174.900 176.094 -0.442 0.000 1.062 326 V CA -0.255 61.933 62.300 -0.187 0.000 0.901 326 V CB 1.599 33.577 31.823 0.259 0.000 1.003 326 V HN 1.027 nan 8.190 nan 0.000 0.425 327 A N 4.683 127.301 122.820 -0.336 0.000 2.517 327 A HA 0.984 5.292 4.320 -0.021 0.000 0.297 327 A C -1.321 175.957 177.584 -0.511 0.000 1.050 327 A CA -0.485 51.209 52.037 -0.570 0.000 0.694 327 A CB 1.591 20.182 19.000 -0.681 0.000 1.277 327 A HN 1.409 nan 8.150 nan 0.000 0.400 328 F N -0.343 119.152 119.950 -0.758 0.000 2.645 328 F HA 0.852 5.367 4.527 -0.022 0.000 0.310 328 F C -1.236 174.180 175.800 -0.640 0.000 1.102 328 F CA -1.323 56.295 58.000 -0.636 0.000 0.952 328 F CB 1.398 40.093 39.000 -0.507 0.000 1.326 328 F HN 0.297 nan 8.300 nan 0.000 0.456 329 I N 2.741 123.116 120.570 -0.324 0.000 2.464 329 I HA 0.310 4.467 4.170 -0.021 0.000 0.277 329 I C -2.084 173.918 176.117 -0.193 0.000 1.040 329 I CA -1.892 59.181 61.300 -0.378 0.000 1.153 329 I CB 1.697 39.311 38.000 -0.644 0.000 1.274 329 I HN 0.399 nan 8.210 nan 0.000 0.469 330 P HA -0.241 nan 4.420 nan 0.000 0.216 330 P C 1.436 178.669 177.300 -0.112 0.000 1.154 330 P CA 1.318 64.372 63.100 -0.077 0.000 0.865 330 P CB 0.305 31.975 31.700 -0.050 0.000 0.789 331 E N -0.187 119.948 120.200 -0.109 0.000 2.153 331 E HA -0.196 4.141 4.350 -0.021 0.000 0.194 331 E C 0.949 177.490 176.600 -0.099 0.000 0.988 331 E CA 1.002 57.353 56.400 -0.081 0.000 0.811 331 E CB -0.067 29.614 29.700 -0.031 0.000 0.746 331 E HN 0.101 nan 8.360 nan 0.000 0.466 332 K N 0.543 120.849 120.400 -0.156 0.000 2.397 332 K HA 0.046 4.353 4.320 -0.021 0.000 0.202 332 K C -0.158 176.347 176.600 -0.159 0.000 1.022 332 K CA -0.022 56.175 56.287 -0.149 0.000 1.141 332 K CB 0.810 33.197 32.500 -0.190 0.000 0.857 332 K HN 0.042 nan 8.250 nan 0.000 0.514 333 E N 0.760 120.865 120.200 -0.158 0.000 2.328 333 E HA -0.235 4.103 4.350 -0.021 0.000 0.233 333 E C -0.610 175.897 176.600 -0.155 0.000 1.219 333 E CA 0.542 56.844 56.400 -0.164 0.000 0.717 333 E CB -1.354 28.245 29.700 -0.168 0.000 1.210 333 E HN 0.148 nan 8.360 nan 0.000 0.381 334 L N -0.694 120.438 121.223 -0.153 0.000 2.362 334 L HA 0.787 5.115 4.340 -0.021 0.000 0.271 334 L C 0.397 177.191 176.870 -0.127 0.000 1.002 334 L CA 0.250 55.022 54.840 -0.113 0.000 0.818 334 L CB 2.053 44.035 42.059 -0.128 0.000 1.298 334 L HN 0.090 nan 8.230 nan 0.000 0.420 335 G N 3.971 112.725 108.800 -0.076 0.000 2.660 335 G HA2 0.628 4.575 3.960 -0.021 0.000 0.290 335 G HA3 0.628 4.575 3.960 -0.021 0.000 0.290 335 G C -2.190 172.698 174.900 -0.020 0.000 1.432 335 G CA -0.430 44.626 45.100 -0.074 0.000 0.807 335 G HN 0.746 nan 8.290 nan 0.000 0.485 336 I N -0.057 120.509 120.570 -0.007 0.000 2.775 336 I HA 0.612 4.769 4.170 -0.021 0.000 0.295 336 I C -1.406 174.771 176.117 0.099 0.000 1.287 336 I CA -0.948 60.392 61.300 0.067 0.000 1.029 336 I CB 2.267 40.327 38.000 0.100 0.000 1.282 336 I HN 0.381 nan 8.210 nan 0.000 0.426 337 V N 7.341 127.346 119.914 0.152 0.000 2.588 337 V HA 0.537 4.645 4.120 -0.021 0.000 0.304 337 V C -0.417 175.801 176.094 0.207 0.000 1.042 337 V CA -0.450 61.958 62.300 0.180 0.000 0.877 337 V CB 1.831 33.770 31.823 0.194 0.000 0.996 337 V HN 0.637 nan 8.190 nan 0.000 0.425 338 M N 6.219 125.956 119.600 0.229 0.000 2.142 338 M HA 0.619 5.087 4.480 -0.021 0.000 0.299 338 M C -1.404 174.998 176.300 0.169 0.000 0.960 338 M CA -0.217 55.220 55.300 0.229 0.000 0.920 338 M CB 1.925 34.716 32.600 0.318 0.000 1.541 338 M HN 0.395 nan 8.290 nan 0.000 0.429 339 L N 2.985 124.208 121.223 0.001 0.000 2.372 339 L HA 0.938 5.265 4.340 -0.021 0.000 0.274 339 L C -0.518 176.227 176.870 -0.208 0.000 0.988 339 L CA -0.656 54.050 54.840 -0.223 0.000 0.833 339 L CB 1.751 43.331 42.059 -0.797 0.000 1.236 339 L HN 0.793 nan 8.230 nan 0.000 0.410 340 A N 2.210 125.186 122.820 0.261 0.000 2.413 340 A HA 0.669 4.976 4.320 -0.021 0.000 0.307 340 A C -0.504 177.456 177.584 0.627 0.000 1.087 340 A CA -0.738 51.571 52.037 0.453 0.000 0.750 340 A CB 1.301 20.530 19.000 0.381 0.000 1.296 340 A HN 0.742 nan 8.150 nan 0.000 0.423 341 N N 1.341 120.318 118.700 0.462 0.000 3.131 341 N HA 0.265 4.992 4.740 -0.021 0.000 0.312 341 N C -0.682 174.813 175.510 -0.025 0.000 1.433 341 N CA -0.224 52.774 53.050 -0.087 0.000 1.141 341 N CB 0.392 38.794 38.487 -0.141 0.000 1.431 341 N HN 0.631 nan 8.380 nan 0.000 0.523 342 K N 0.396 120.867 120.400 0.118 0.000 2.583 342 K HA 0.179 4.486 4.320 -0.021 0.000 0.260 342 K C -1.949 174.835 176.600 0.307 0.000 0.931 342 K CA -0.628 55.767 56.287 0.180 0.000 0.849 342 K CB 1.205 33.812 32.500 0.178 0.000 1.347 342 K HN 0.070 nan 8.250 nan 0.000 0.425 343 N N 3.644 122.487 118.700 0.238 0.000 2.437 343 N HA 0.194 4.922 4.740 -0.021 0.000 0.243 343 N C -1.466 174.171 175.510 0.212 0.000 1.041 343 N CA -0.120 53.053 53.050 0.204 0.000 0.940 343 N CB 0.145 38.717 38.487 0.143 0.000 1.133 343 N HN 0.450 nan 8.380 nan 0.000 0.506 344 Y N 1.597 121.942 120.300 0.076 0.000 2.567 344 Y HA 0.759 5.296 4.550 -0.022 0.000 0.333 344 Y C -2.586 173.334 175.900 0.033 0.000 1.106 344 Y CA -3.413 54.716 58.100 0.047 0.000 1.157 344 Y CB -0.488 37.995 38.460 0.038 0.000 1.277 344 Y HN 0.331 nan 8.280 nan 0.000 0.490 345 P HA -0.022 nan 4.420 nan 0.000 0.260 345 P C 0.144 177.337 177.300 -0.178 0.000 1.172 345 P CA 0.534 63.599 63.100 -0.057 0.000 0.760 345 P CB 0.641 32.356 31.700 0.025 0.000 0.773 346 N N 5.150 123.741 118.700 -0.182 0.000 2.061 346 N HA -0.151 4.576 4.740 -0.021 0.000 0.193 346 N C -0.823 174.579 175.510 -0.179 0.000 1.030 346 N CA 1.853 54.775 53.050 -0.212 0.000 0.856 346 N CB -1.830 36.567 38.487 -0.149 0.000 1.023 346 N HN 0.448 nan 8.380 nan 0.000 0.424 347 P HA -0.085 nan 4.420 nan 0.000 0.216 347 P C 1.003 178.276 177.300 -0.044 0.000 1.150 347 P CA 1.609 64.665 63.100 -0.074 0.000 0.843 347 P CB -0.062 31.609 31.700 -0.049 0.000 0.787 348 A N -0.345 122.474 122.820 -0.003 0.000 1.930 348 A HA -0.185 4.123 4.320 -0.021 0.000 0.217 348 A C 2.196 179.840 177.584 0.099 0.000 1.175 348 A CA 1.272 53.360 52.037 0.084 0.000 0.627 348 A CB -0.850 18.270 19.000 0.201 0.000 0.815 348 A HN 0.093 nan 8.150 nan 0.000 0.443 349 R N -0.595 119.900 120.500 -0.009 0.000 2.061 349 R HA -0.066 4.261 4.340 -0.021 0.000 0.230 349 R C 2.034 178.223 176.300 -0.185 0.000 1.140 349 R CA 1.509 57.563 56.100 -0.078 0.000 0.940 349 R CB -0.793 29.300 30.300 -0.346 0.000 0.839 349 R HN 0.342 nan 8.270 nan 0.000 0.429 350 V N 1.933 121.644 119.914 -0.338 0.000 2.332 350 V HA -0.278 3.829 4.120 -0.021 0.000 0.248 350 V C 2.141 178.307 176.094 0.120 0.000 1.055 350 V CA 1.974 64.183 62.300 -0.152 0.000 1.038 350 V CB -0.580 31.192 31.823 -0.086 0.000 0.651 350 V HN 0.363 nan 8.190 nan 0.000 0.450 351 D N 0.319 120.761 120.400 0.071 0.000 2.092 351 D HA -0.194 4.434 4.640 -0.021 0.000 0.193 351 D C 2.217 178.664 176.300 0.244 0.000 0.994 351 D CA 1.927 56.012 54.000 0.141 0.000 0.828 351 D CB 0.009 40.854 40.800 0.075 0.000 0.963 351 D HN 0.396 nan 8.370 nan 0.000 0.450 352 A N 1.002 123.930 122.820 0.180 0.000 1.883 352 A HA -0.075 4.233 4.320 -0.021 0.000 0.217 352 A C 2.440 180.166 177.584 0.237 0.000 1.186 352 A CA 2.711 54.851 52.037 0.170 0.000 0.624 352 A CB -0.943 18.127 19.000 0.117 0.000 0.822 352 A HN 0.332 nan 8.150 nan 0.000 0.444 353 A N -1.652 121.366 122.820 0.330 0.000 1.908 353 A HA -0.202 4.105 4.320 -0.021 0.000 0.218 353 A C 2.015 179.918 177.584 0.533 0.000 1.181 353 A CA 1.687 54.004 52.037 0.467 0.000 0.627 353 A CB -0.929 18.529 19.000 0.764 0.000 0.818 353 A HN 0.873 nan 8.150 nan 0.000 0.445 354 W N 0.542 122.080 121.300 0.397 0.000 2.381 354 W HA -0.154 4.493 4.660 -0.022 0.000 0.301 354 W C 2.334 178.994 176.519 0.235 0.000 1.205 354 W CA 1.843 59.389 57.345 0.335 0.000 1.285 354 W CB -0.096 29.412 29.460 0.080 0.000 1.133 354 W HN 0.335 nan 8.180 nan 0.000 0.521 355 Q N 0.388 120.317 119.800 0.215 0.000 2.061 355 Q HA -0.232 4.095 4.340 -0.021 0.000 0.204 355 Q C 2.240 178.163 176.000 -0.128 0.000 0.984 355 Q CA 2.328 58.116 55.803 -0.026 0.000 0.846 355 Q CB -0.897 27.916 28.738 0.125 0.000 0.902 355 Q HN 0.476 nan 8.270 nan 0.000 0.421 356 I N 0.403 120.964 120.570 -0.014 0.000 2.142 356 I HA -0.288 3.869 4.170 -0.021 0.000 0.240 356 I C 2.345 178.430 176.117 -0.053 0.000 1.078 356 I CA 1.019 62.301 61.300 -0.030 0.000 1.343 356 I CB -0.275 37.734 38.000 0.015 0.000 1.046 356 I HN 0.128 nan 8.210 nan 0.000 0.405 357 L N 0.172 121.390 121.223 -0.009 0.000 2.109 357 L HA -0.190 4.137 4.340 -0.021 0.000 0.207 357 L C 2.395 179.219 176.870 -0.077 0.000 1.086 357 L CA 1.347 56.178 54.840 -0.015 0.000 0.760 357 L CB -0.886 41.201 42.059 0.047 0.000 0.910 357 L HN 0.437 nan 8.230 nan 0.000 0.437 358 N N 0.904 119.443 118.700 -0.268 0.000 2.149 358 N HA -0.193 4.534 4.740 -0.021 0.000 0.188 358 N C 1.720 177.123 175.510 -0.179 0.000 1.019 358 N CA 1.293 54.153 53.050 -0.317 0.000 0.857 358 N CB 0.132 37.950 38.487 -1.116 0.000 0.997 358 N HN 0.301 nan 8.380 nan 0.000 0.426 359 A N 0.560 123.261 122.820 -0.199 0.000 2.209 359 A HA 0.065 4.372 4.320 -0.021 0.000 0.212 359 A C 1.669 179.224 177.584 -0.048 0.000 1.158 359 A CA 0.435 52.407 52.037 -0.107 0.000 0.742 359 A CB -0.132 18.805 19.000 -0.106 0.000 0.790 359 A HN 0.369 nan 8.150 nan 0.000 0.472 360 L N -1.477 119.734 121.223 -0.020 0.000 2.857 360 L HA 0.451 4.778 4.340 -0.021 0.000 0.249 360 L C 0.814 177.752 176.870 0.112 0.000 1.172 360 L CA 0.413 55.283 54.840 0.050 0.000 0.980 360 L CB -0.435 41.662 42.059 0.063 0.000 1.299 360 L HN 0.619 nan 8.230 nan 0.000 0.535 361 Q N 0.000 119.852 119.800 0.087 0.000 2.315 361 Q HA 0.000 4.327 4.340 -0.021 0.000 0.214 361 Q CA 0.000 55.882 55.803 0.131 0.000 1.022 361 Q CB 0.000 28.804 28.738 0.109 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481