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 3ixb_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 GALDAKAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI IXXXXXXIAL 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 0.000 177.483 177.584 -0.169 0.000 1.274 4 A CA 0.000 51.943 52.037 -0.157 0.000 0.836 4 A CB 0.000 18.863 19.000 -0.229 0.000 0.831 5 P HA 0.138 nan 4.420 nan 0.000 0.265 5 P C 0.834 178.040 177.300 -0.157 0.000 1.187 5 P CA 0.051 63.025 63.100 -0.209 0.000 0.766 5 P CB 0.549 32.073 31.700 -0.292 0.000 0.820 6 Q N 1.942 121.689 119.800 -0.087 0.000 2.112 6 Q HA -0.311 4.031 4.340 0.004 0.000 0.206 6 Q C 1.914 177.878 176.000 -0.061 0.000 0.987 6 Q CA 1.727 57.502 55.803 -0.045 0.000 0.858 6 Q CB -0.047 28.673 28.738 -0.030 0.000 0.905 6 Q HN 0.551 nan 8.270 nan 0.000 0.420 7 Q N 0.084 119.818 119.800 -0.109 0.000 2.061 7 Q HA -0.194 4.148 4.340 0.004 0.000 0.204 7 Q C 2.037 177.943 176.000 -0.156 0.000 0.984 7 Q CA 1.746 57.474 55.803 -0.125 0.000 0.846 7 Q CB -0.146 28.497 28.738 -0.158 0.000 0.902 7 Q HN 0.549 nan 8.270 nan 0.000 0.421 8 I N 0.801 121.229 120.570 -0.237 0.000 2.163 8 I HA -0.264 3.908 4.170 0.004 0.000 0.240 8 I C 2.339 178.406 176.117 -0.083 0.000 1.081 8 I CA 1.322 62.489 61.300 -0.221 0.000 1.353 8 I CB -0.531 37.256 38.000 -0.354 0.000 1.054 8 I HN 0.337 nan 8.210 nan 0.000 0.407 9 N N 1.212 119.934 118.700 0.037 0.000 2.037 9 N HA -0.261 4.482 4.740 0.004 0.000 0.196 9 N C 1.500 177.100 175.510 0.149 0.000 1.034 9 N CA 2.198 55.377 53.050 0.215 0.000 0.861 9 N CB -0.057 38.574 38.487 0.239 0.000 1.039 9 N HN 0.208 nan 8.380 nan 0.000 0.427 10 D N -0.253 120.188 120.400 0.069 0.000 2.097 10 D HA -0.118 4.524 4.640 0.004 0.000 0.197 10 D C 1.916 178.228 176.300 0.019 0.000 0.984 10 D CA 0.655 54.692 54.000 0.062 0.000 0.826 10 D CB -0.416 40.398 40.800 0.024 0.000 0.973 10 D HN 0.353 nan 8.370 nan 0.000 0.460 11 I N 0.490 121.036 120.570 -0.040 0.000 2.252 11 I HA -0.209 3.964 4.170 0.004 0.000 0.245 11 I C 2.123 178.183 176.117 -0.095 0.000 1.102 11 I CA 0.858 62.125 61.300 -0.055 0.000 1.385 11 I CB -0.086 37.875 38.000 -0.064 0.000 1.064 11 I HN -0.187 nan 8.210 nan 0.000 0.414 12 V N 0.714 120.500 119.914 -0.213 0.000 2.261 12 V HA -0.329 3.794 4.120 0.004 0.000 0.246 12 V C 2.570 178.511 176.094 -0.257 0.000 1.047 12 V CA 2.235 64.303 62.300 -0.386 0.000 1.015 12 V CB -1.076 30.144 31.823 -1.005 0.000 0.642 12 V HN 0.476 nan 8.190 nan 0.000 0.446 13 H N 0.208 119.243 119.070 -0.058 0.000 2.357 13 H HA -0.041 4.518 4.556 0.004 0.000 0.301 13 H C 2.555 177.911 175.328 0.046 0.000 1.082 13 H CA 1.534 57.642 56.048 0.101 0.000 1.342 13 H CB -0.081 29.761 29.762 0.134 0.000 1.389 13 H HN 0.376 nan 8.280 nan 0.000 0.511 14 R N -0.222 120.348 120.500 0.117 0.000 2.152 14 R HA -0.070 4.273 4.340 0.004 0.000 0.232 14 R C 2.067 178.379 176.300 0.019 0.000 1.117 14 R CA 1.521 57.657 56.100 0.061 0.000 0.981 14 R CB 0.042 30.367 30.300 0.043 0.000 0.870 14 R HN 0.217 nan 8.270 nan 0.000 0.451 15 T N 0.567 115.114 114.554 -0.012 0.000 2.901 15 T HA 0.080 4.433 4.350 0.004 0.000 0.252 15 T C 1.743 176.390 174.700 -0.088 0.000 1.035 15 T CA 0.472 62.555 62.100 -0.029 0.000 1.142 15 T CB 0.168 69.024 68.868 -0.020 0.000 0.869 15 T HN -0.002 nan 8.240 nan 0.000 0.442 16 I N 1.891 122.364 120.570 -0.162 0.000 2.333 16 I HA -0.054 4.119 4.170 0.004 0.000 0.246 16 I C 2.594 178.471 176.117 -0.400 0.000 1.106 16 I CA 1.191 62.272 61.300 -0.365 0.000 1.411 16 I CB -1.860 35.729 38.000 -0.684 0.000 1.082 16 I HN 0.228 nan 8.210 nan 0.000 0.420 17 T N 2.545 116.970 114.554 -0.214 0.000 2.597 17 T HA -0.137 4.215 4.350 0.004 0.000 0.267 17 T C -0.210 174.418 174.700 -0.121 0.000 1.053 17 T CA 2.098 64.126 62.100 -0.119 0.000 1.165 17 T CB -1.472 67.437 68.868 0.069 0.000 0.863 17 T HN 0.237 nan 8.240 nan 0.000 0.427 18 P HA 0.015 nan 4.420 nan 0.000 0.217 18 P C 1.650 178.890 177.300 -0.101 0.000 1.150 18 P CA 0.475 63.536 63.100 -0.065 0.000 0.832 18 P CB -0.187 31.493 31.700 -0.034 0.000 0.787 19 L N -0.573 120.564 121.223 -0.142 0.000 2.012 19 L HA -0.154 4.188 4.340 0.004 0.000 0.210 19 L C 2.193 178.915 176.870 -0.246 0.000 1.073 19 L CA 1.850 56.582 54.840 -0.180 0.000 0.748 19 L CB -1.138 40.802 42.059 -0.199 0.000 0.891 19 L HN -0.143 nan 8.230 nan 0.000 0.431 20 I N -0.593 119.804 120.570 -0.288 0.000 2.226 20 I HA -0.254 3.918 4.170 0.004 0.000 0.245 20 I C 2.486 178.507 176.117 -0.160 0.000 1.100 20 I CA 1.364 62.502 61.300 -0.269 0.000 1.374 20 I CB -0.302 37.511 38.000 -0.312 0.000 1.057 20 I HN 0.380 nan 8.210 nan 0.000 0.413 21 E N 1.257 121.386 120.200 -0.119 0.000 2.051 21 E HA -0.261 4.092 4.350 0.004 0.000 0.192 21 E C 2.127 178.690 176.600 -0.062 0.000 0.991 21 E CA 1.731 58.090 56.400 -0.067 0.000 0.799 21 E CB -0.166 29.509 29.700 -0.043 0.000 0.748 21 E HN 0.441 nan 8.360 nan 0.000 0.449 22 Q N -0.775 118.983 119.800 -0.070 0.000 2.119 22 Q HA -0.095 4.247 4.340 0.004 0.000 0.201 22 Q C 1.892 177.861 176.000 -0.051 0.000 0.972 22 Q CA 1.397 57.170 55.803 -0.049 0.000 0.847 22 Q CB 0.050 28.763 28.738 -0.040 0.000 0.903 22 Q HN 0.293 nan 8.270 nan 0.000 0.433 23 Q N 0.128 119.870 119.800 -0.097 0.000 2.360 23 Q HA 0.077 4.420 4.340 0.004 0.000 0.202 23 Q C -0.310 175.645 176.000 -0.074 0.000 0.915 23 Q CA 0.177 55.924 55.803 -0.093 0.000 0.943 23 Q CB 0.619 29.222 28.738 -0.225 0.000 1.064 23 Q HN 0.275 nan 8.270 nan 0.000 0.511 24 K N 0.857 121.213 120.400 -0.074 0.000 3.148 24 K HA -0.178 4.145 4.320 0.004 0.000 0.267 24 K C -0.519 176.050 176.600 -0.051 0.000 0.996 24 K CA 0.245 56.502 56.287 -0.050 0.000 0.737 24 K CB -1.923 30.561 32.500 -0.027 0.000 1.308 24 K HN 0.268 nan 8.250 nan 0.000 0.470 25 I N 0.925 121.442 120.570 -0.089 0.000 2.452 25 I HA 0.012 4.185 4.170 0.004 0.000 0.287 25 I C -0.977 175.143 176.117 0.005 0.000 1.079 25 I CA -1.974 59.290 61.300 -0.060 0.000 1.387 25 I CB 0.796 38.694 38.000 -0.170 0.000 1.404 25 I HN 0.007 nan 8.210 nan 0.000 0.522 26 P HA 0.023 nan 4.420 nan 0.000 0.218 26 P C 0.335 177.744 177.300 0.182 0.000 1.152 26 P CA 0.432 63.556 63.100 0.041 0.000 0.826 26 P CB 0.348 31.968 31.700 -0.133 0.000 0.790 27 G N -1.117 107.828 108.800 0.241 0.000 2.746 27 G HA2 0.668 4.631 3.960 0.004 0.000 0.297 27 G HA3 0.668 4.631 3.960 0.004 0.000 0.297 27 G C -1.927 173.237 174.900 0.439 0.000 1.426 27 G CA -0.337 44.971 45.100 0.347 0.000 0.989 27 G HN 0.013 nan 8.290 nan 0.000 0.520 28 M N 1.352 121.241 119.600 0.481 0.000 2.421 28 M HA 0.729 5.211 4.480 0.004 0.000 0.287 28 M C -1.269 175.354 176.300 0.538 0.000 1.183 28 M CA -0.552 54.998 55.300 0.417 0.000 0.916 28 M CB 2.315 35.027 32.600 0.186 0.000 1.701 28 M HN 0.965 nan 8.290 nan 0.000 0.470 29 A N 3.315 126.301 122.820 0.275 0.000 2.386 29 A HA 0.889 5.211 4.320 0.004 0.000 0.311 29 A C -1.695 176.073 177.584 0.307 0.000 1.068 29 A CA -0.624 51.610 52.037 0.328 0.000 0.743 29 A CB 1.744 20.882 19.000 0.230 0.000 1.258 29 A HN 0.617 nan 8.150 nan 0.000 0.429 30 V N 0.756 120.955 119.914 0.475 0.000 2.789 30 V HA 0.798 4.920 4.120 0.004 0.000 0.311 30 V C 0.101 176.476 176.094 0.469 0.000 1.073 30 V CA -0.257 62.304 62.300 0.435 0.000 0.921 30 V CB 1.841 33.951 31.823 0.478 0.000 1.009 30 V HN 1.408 nan 8.190 nan 0.000 0.426 31 A N 3.776 126.813 122.820 0.363 0.000 2.343 31 A HA 0.885 5.207 4.320 0.004 0.000 0.316 31 A C -1.069 176.661 177.584 0.244 0.000 1.104 31 A CA -0.557 51.669 52.037 0.314 0.000 0.768 31 A CB 1.738 20.914 19.000 0.294 0.000 1.213 31 A HN 0.657 nan 8.150 nan 0.000 0.456 32 V N 3.221 123.288 119.914 0.255 0.000 2.459 32 V HA 0.389 4.511 4.120 0.004 0.000 0.295 32 V C -0.793 175.405 176.094 0.174 0.000 1.029 32 V CA -0.313 62.118 62.300 0.219 0.000 0.874 32 V CB 1.379 33.362 31.823 0.267 0.000 0.985 32 V HN 0.715 nan 8.190 nan 0.000 0.438 33 I N 5.608 126.244 120.570 0.110 0.000 2.312 33 I HA 0.379 4.552 4.170 0.004 0.000 0.290 33 I C -0.743 175.461 176.117 0.146 0.000 1.008 33 I CA -0.330 61.007 61.300 0.062 0.000 1.226 33 I CB 0.933 38.907 38.000 -0.042 0.000 1.371 33 I HN 0.592 nan 8.210 nan 0.000 0.468 34 Y N 5.365 125.712 120.300 0.080 0.000 2.326 34 Y HA 0.355 4.907 4.550 0.004 0.000 0.329 34 Y C 0.283 176.218 175.900 0.058 0.000 0.973 34 Y CA -0.874 57.276 58.100 0.083 0.000 1.162 34 Y CB 1.120 39.667 38.460 0.145 0.000 1.147 34 Y HN 0.685 nan 8.280 nan 0.000 0.456 35 Q N 4.353 123.870 119.800 -0.472 0.000 2.434 35 Q HA -0.243 4.099 4.340 0.004 0.000 0.299 35 Q C 0.960 176.867 176.000 -0.155 0.000 1.286 35 Q CA 1.252 56.846 55.803 -0.348 0.000 0.872 35 Q CB -1.517 26.974 28.738 -0.413 0.000 1.193 35 Q HN 1.350 nan 8.270 nan 0.000 0.466 36 G N -0.216 108.509 108.800 -0.126 0.000 2.221 36 G HA2 -0.332 3.630 3.960 0.004 0.000 0.265 36 G HA3 -0.332 3.630 3.960 0.004 0.000 0.265 36 G C -0.216 174.628 174.900 -0.094 0.000 1.041 36 G CA 0.715 45.750 45.100 -0.108 0.000 0.807 36 G HN 0.278 nan 8.290 nan 0.000 0.502 37 K N 0.385 120.740 120.400 -0.076 0.000 2.427 37 K HA 0.511 4.833 4.320 0.004 0.000 0.252 37 K C -2.804 173.584 176.600 -0.354 0.000 0.931 37 K CA -1.990 54.180 56.287 -0.195 0.000 0.793 37 K CB 3.459 35.864 32.500 -0.159 0.000 1.211 37 K HN 0.043 nan 8.250 nan 0.000 0.426 38 P HA 0.293 nan 4.420 nan 0.000 0.292 38 P C -1.513 175.092 177.300 -1.159 0.000 1.283 38 P CA -0.445 62.276 63.100 -0.632 0.000 0.835 38 P CB 0.665 32.062 31.700 -0.504 0.000 1.017 39 Y N 1.119 121.104 120.300 -0.525 0.000 2.442 39 Y HA 0.471 5.023 4.550 0.004 0.000 0.344 39 Y C -0.171 175.343 175.900 -0.642 0.000 0.976 39 Y CA -0.568 57.196 58.100 -0.560 0.000 1.040 39 Y CB 1.844 40.171 38.460 -0.221 0.000 1.228 39 Y HN 0.276 nan 8.280 nan 0.000 0.451 40 Y N 2.292 122.419 120.300 -0.290 0.000 2.468 40 Y HA 0.723 5.275 4.550 0.004 0.000 0.342 40 Y C -1.051 174.449 175.900 -0.668 0.000 1.021 40 Y CA -1.769 56.180 58.100 -0.251 0.000 1.079 40 Y CB 1.391 39.773 38.460 -0.131 0.000 1.226 40 Y HN 0.375 nan 8.280 nan 0.000 0.460 41 F N 0.142 120.156 119.950 0.107 0.000 2.581 41 F HA 0.670 5.199 4.527 0.004 0.000 0.311 41 F C -0.396 175.239 175.800 -0.274 0.000 1.113 41 F CA -0.956 56.910 58.000 -0.224 0.000 0.935 41 F CB 2.480 41.269 39.000 -0.351 0.000 1.232 41 F HN 0.423 nan 8.300 nan 0.000 0.445 42 T N -1.467 112.865 114.554 -0.370 0.000 2.909 42 T HA 0.656 5.009 4.350 0.004 0.000 0.299 42 T C -1.580 172.935 174.700 -0.309 0.000 1.073 42 T CA -0.801 61.234 62.100 -0.107 0.000 0.999 42 T CB 1.859 70.750 68.868 0.038 0.000 1.098 42 T HN 0.606 nan 8.240 nan 0.000 0.477 43 W N 0.415 121.805 121.300 0.150 0.000 3.127 43 W HA 0.512 5.174 4.660 0.004 0.000 0.330 43 W C 0.836 177.386 176.519 0.053 0.000 1.187 43 W CA -0.248 57.157 57.345 0.100 0.000 1.198 43 W CB 1.801 31.328 29.460 0.111 0.000 1.408 43 W HN 1.393 nan 8.180 nan 0.000 0.529 44 G N 1.390 110.296 108.800 0.177 0.000 2.552 44 G HA2 -0.313 3.649 3.960 0.004 0.000 0.265 44 G HA3 -0.313 3.649 3.960 0.004 0.000 0.265 44 G C -1.669 173.075 174.900 -0.261 0.000 1.234 44 G CA -0.138 44.976 45.100 0.023 0.000 0.944 44 G HN 0.492 nan 8.290 nan 0.000 0.568 45 Y N 0.472 120.866 120.300 0.157 0.000 2.352 45 Y HA 0.602 5.155 4.550 0.004 0.000 0.339 45 Y C 1.362 177.369 175.900 0.179 0.000 0.992 45 Y CA 0.177 58.358 58.100 0.134 0.000 1.100 45 Y CB 1.914 40.413 38.460 0.064 0.000 1.192 45 Y HN 0.829 nan 8.280 nan 0.000 0.458 46 A N 1.273 124.258 122.820 0.274 0.000 1.970 46 A HA -0.036 4.286 4.320 0.004 0.000 0.216 46 A C 0.252 178.063 177.584 0.379 0.000 1.170 46 A CA 1.485 53.664 52.037 0.238 0.000 0.645 46 A CB 0.033 19.107 19.000 0.123 0.000 0.816 46 A HN 0.646 nan 8.150 nan 0.000 0.447 47 D N -1.330 119.319 120.400 0.415 0.000 2.479 47 D HA 0.393 5.036 4.640 0.004 0.000 0.246 47 D C 0.521 176.996 176.300 0.292 0.000 1.336 47 D CA -0.466 53.799 54.000 0.441 0.000 0.967 47 D CB 0.744 41.786 40.800 0.403 0.000 1.275 47 D HN 0.112 nan 8.370 nan 0.000 0.577 48 I N 2.248 122.929 120.570 0.185 0.000 2.202 48 I HA -0.181 3.992 4.170 0.004 0.000 0.242 48 I C 2.439 178.475 176.117 -0.136 0.000 1.091 48 I CA 1.200 62.419 61.300 -0.134 0.000 1.368 48 I CB -0.036 37.766 38.000 -0.330 0.000 1.058 48 I HN 0.465 nan 8.210 nan 0.000 0.410 49 A N 0.734 123.523 122.820 -0.051 0.000 1.902 49 A HA -0.193 4.129 4.320 0.004 0.000 0.217 49 A C 2.180 179.741 177.584 -0.039 0.000 1.181 49 A CA 1.581 53.575 52.037 -0.071 0.000 0.623 49 A CB -0.377 18.569 19.000 -0.091 0.000 0.818 49 A HN 0.350 nan 8.150 nan 0.000 0.443 50 K N -0.740 119.672 120.400 0.020 0.000 2.404 50 K HA 0.099 4.421 4.320 0.004 0.000 0.194 50 K C -0.425 176.228 176.600 0.088 0.000 1.023 50 K CA 0.262 56.583 56.287 0.056 0.000 1.094 50 K CB 0.134 32.691 32.500 0.095 0.000 0.841 50 K HN 0.463 nan 8.250 nan 0.000 0.523 51 K N 1.418 121.863 120.400 0.075 0.000 3.071 51 K HA -0.169 4.154 4.320 0.004 0.000 0.265 51 K C -0.766 176.072 176.600 0.397 0.000 1.060 51 K CA 0.519 56.902 56.287 0.160 0.000 0.767 51 K CB -1.193 31.357 32.500 0.083 0.000 1.241 51 K HN 0.174 nan 8.250 nan 0.000 0.486 52 Q N 0.583 120.605 119.800 0.370 0.000 2.274 52 Q HA 0.261 4.603 4.340 0.004 0.000 0.256 52 Q C -2.147 173.985 176.000 0.221 0.000 0.927 52 Q CA -1.937 54.020 55.803 0.257 0.000 0.939 52 Q CB 1.119 29.979 28.738 0.204 0.000 1.201 52 Q HN 0.114 nan 8.270 nan 0.000 0.426 53 P HA 0.120 nan 4.420 nan 0.000 0.276 53 P C -0.193 177.103 177.300 -0.007 0.000 1.244 53 P CA -0.463 62.557 63.100 -0.134 0.000 0.801 53 P CB 0.887 32.512 31.700 -0.126 0.000 1.006 54 V N 2.272 122.195 119.914 0.014 0.000 2.529 54 V HA 0.166 4.289 4.120 0.004 0.000 0.292 54 V C 1.278 177.429 176.094 0.094 0.000 1.028 54 V CA 0.796 63.175 62.300 0.132 0.000 1.074 54 V CB -0.076 31.924 31.823 0.295 0.000 0.958 54 V HN 0.851 nan 8.190 nan 0.000 0.481 55 T N 1.486 116.099 114.554 0.098 0.000 2.888 55 T HA 0.360 4.713 4.350 0.004 0.000 0.288 55 T C 0.536 175.275 174.700 0.064 0.000 1.063 55 T CA -0.745 61.384 62.100 0.049 0.000 1.010 55 T CB 1.662 70.534 68.868 0.008 0.000 1.214 55 T HN 0.462 nan 8.240 nan 0.000 0.533 56 Q N -0.374 119.411 119.800 -0.026 0.000 2.437 56 Q HA -0.032 4.311 4.340 0.004 0.000 0.210 56 Q C 1.418 177.353 176.000 -0.107 0.000 0.972 56 Q CA 0.910 56.645 55.803 -0.113 0.000 0.903 56 Q CB 0.037 28.608 28.738 -0.277 0.000 0.967 56 Q HN 0.475 nan 8.270 nan 0.000 0.486 57 Q N -0.539 119.222 119.800 -0.066 0.000 2.247 57 Q HA 0.116 4.458 4.340 0.004 0.000 0.211 57 Q C -0.016 175.989 176.000 0.009 0.000 0.861 57 Q CA 0.243 55.998 55.803 -0.081 0.000 0.949 57 Q CB 0.948 29.610 28.738 -0.127 0.000 1.115 57 Q HN 0.151 nan 8.270 nan 0.000 0.507 58 T N 1.838 116.434 114.554 0.070 0.000 2.888 58 T HA 0.217 4.569 4.350 0.004 0.000 0.301 58 T C 0.401 175.152 174.700 0.085 0.000 1.001 58 T CA 0.106 62.235 62.100 0.047 0.000 1.147 58 T CB 0.394 69.270 68.868 0.013 0.000 0.931 58 T HN 0.093 nan 8.240 nan 0.000 0.541 59 L N 4.244 125.481 121.223 0.022 0.000 2.290 59 L HA 0.483 4.825 4.340 0.004 0.000 0.284 59 L C -0.473 176.388 176.870 -0.014 0.000 1.078 59 L CA -0.479 54.394 54.840 0.055 0.000 0.815 59 L CB 0.373 42.417 42.059 -0.025 0.000 1.162 59 L HN 0.539 nan 8.230 nan 0.000 0.435 60 F N 0.771 120.772 119.950 0.085 0.000 2.492 60 F HA 0.336 4.865 4.527 0.004 0.000 0.327 60 F C 0.510 176.124 175.800 -0.311 0.000 1.079 60 F CA -0.841 57.178 58.000 0.033 0.000 0.967 60 F CB 1.437 40.580 39.000 0.238 0.000 1.169 60 F HN 0.400 nan 8.300 nan 0.000 0.472 61 E N 3.034 122.772 120.200 -0.771 0.000 2.299 61 E HA 0.104 4.456 4.350 0.004 0.000 0.272 61 E C 0.529 177.070 176.600 -0.098 0.000 1.043 61 E CA 0.009 56.104 56.400 -0.508 0.000 0.895 61 E CB 0.716 29.990 29.700 -0.711 0.000 1.011 61 E HN 0.622 nan 8.360 nan 0.000 0.432 62 L N 2.987 124.220 121.223 0.017 0.000 2.418 62 L HA 0.039 4.381 4.340 0.004 0.000 0.218 62 L C 1.487 178.458 176.870 0.168 0.000 1.125 62 L CA 0.456 55.372 54.840 0.126 0.000 0.835 62 L CB -0.903 41.235 42.059 0.131 0.000 0.953 62 L HN 0.903 nan 8.230 nan 0.000 0.454 63 G N 0.555 109.453 108.800 0.163 0.000 2.614 63 G HA2 -0.397 3.565 3.960 0.004 0.000 0.303 63 G HA3 -0.397 3.565 3.960 0.004 0.000 0.303 63 G C 0.844 175.889 174.900 0.241 0.000 1.270 63 G CA 0.457 45.690 45.100 0.222 0.000 0.988 63 G HN 0.237 nan 8.290 nan 0.000 0.551 64 S N -0.049 115.796 115.700 0.242 0.000 2.547 64 S HA 0.065 4.537 4.470 0.004 0.000 0.235 64 S C 2.320 177.044 174.600 0.207 0.000 0.980 64 S CA 1.128 59.481 58.200 0.255 0.000 0.941 64 S CB -0.048 63.345 63.200 0.322 0.000 0.763 64 S HN 0.699 nan 8.310 nan 0.000 0.532 65 V N 1.681 121.707 119.914 0.186 0.000 2.720 65 V HA -0.149 3.974 4.120 0.004 0.000 0.256 65 V C 2.153 178.354 176.094 0.178 0.000 1.082 65 V CA 1.461 63.848 62.300 0.144 0.000 1.101 65 V CB -0.856 31.079 31.823 0.186 0.000 0.693 65 V HN 0.464 nan 8.190 nan 0.000 0.479 66 S N -0.103 115.733 115.700 0.227 0.000 2.400 66 S HA -0.257 4.216 4.470 0.004 0.000 0.232 66 S C 1.919 176.664 174.600 0.242 0.000 1.025 66 S CA 1.438 59.802 58.200 0.273 0.000 0.993 66 S CB -0.293 63.004 63.200 0.162 0.000 0.808 66 S HN 0.648 nan 8.310 nan 0.000 0.478 67 K N 0.890 121.389 120.400 0.165 0.000 2.211 67 K HA -0.111 4.211 4.320 0.004 0.000 0.204 67 K C 2.474 179.095 176.600 0.035 0.000 1.047 67 K CA 1.604 57.972 56.287 0.134 0.000 0.935 67 K CB -0.493 32.113 32.500 0.175 0.000 0.728 67 K HN 0.635 nan 8.250 nan 0.000 0.452 68 T N -1.220 113.248 114.554 -0.143 0.000 2.821 68 T HA -0.100 4.252 4.350 0.004 0.000 0.267 68 T C 1.741 176.413 174.700 -0.048 0.000 1.046 68 T CA 0.798 62.632 62.100 -0.444 0.000 1.139 68 T CB -0.356 67.792 68.868 -1.200 0.000 0.871 68 T HN 0.018 nan 8.240 nan 0.000 0.454 69 F N 2.185 122.168 119.950 0.055 0.000 2.146 69 F HA 0.042 4.571 4.527 0.003 0.000 0.298 69 F C 3.019 178.866 175.800 0.079 0.000 1.096 69 F CA 1.383 59.375 58.000 -0.013 0.000 1.275 69 F CB -1.144 37.738 39.000 -0.196 0.000 1.008 69 F HN 0.140 nan 8.300 nan 0.000 0.480 70 T N -0.542 114.197 114.554 0.308 0.000 2.746 70 T HA -0.133 4.220 4.350 0.004 0.000 0.267 70 T C 2.376 177.261 174.700 0.309 0.000 1.039 70 T CA 1.425 63.720 62.100 0.325 0.000 1.142 70 T CB -1.056 68.003 68.868 0.318 0.000 0.866 70 T HN 0.434 nan 8.240 nan 0.000 0.444 71 G N 1.077 110.029 108.800 0.252 0.000 2.446 71 G HA2 -0.187 3.775 3.960 0.004 0.000 0.217 71 G HA3 -0.187 3.775 3.960 0.004 0.000 0.217 71 G C 1.708 176.771 174.900 0.270 0.000 1.168 71 G CA 0.948 46.195 45.100 0.245 0.000 0.771 71 G HN 0.434 nan 8.290 nan 0.000 0.551 72 V N 0.662 120.741 119.914 0.275 0.000 2.343 72 V HA -0.126 3.996 4.120 0.004 0.000 0.247 72 V C 2.692 178.907 176.094 0.202 0.000 1.051 72 V CA 1.606 64.079 62.300 0.288 0.000 1.036 72 V CB -0.479 31.616 31.823 0.455 0.000 0.654 72 V HN 0.343 nan 8.190 nan 0.000 0.451 73 L N 1.377 122.690 121.223 0.150 0.000 2.042 73 L HA -0.084 4.259 4.340 0.004 0.000 0.210 73 L C 2.352 179.227 176.870 0.008 0.000 1.076 73 L CA 2.496 57.341 54.840 0.009 0.000 0.749 73 L CB -1.333 40.645 42.059 -0.135 0.000 0.893 73 L HN 0.284 nan 8.230 nan 0.000 0.432 74 G N -1.199 107.657 108.800 0.092 0.000 2.446 74 G HA2 -0.241 3.722 3.960 0.004 0.000 0.217 74 G HA3 -0.241 3.722 3.960 0.004 0.000 0.217 74 G C 1.539 176.537 174.900 0.163 0.000 1.168 74 G CA 0.630 45.789 45.100 0.098 0.000 0.771 74 G HN 0.606 nan 8.290 nan 0.000 0.551 75 G N 0.598 109.519 108.800 0.202 0.000 2.442 75 G HA2 -0.252 3.711 3.960 0.004 0.000 0.219 75 G HA3 -0.252 3.711 3.960 0.004 0.000 0.219 75 G C 1.460 176.419 174.900 0.098 0.000 1.141 75 G CA 1.424 46.620 45.100 0.161 0.000 0.763 75 G HN 0.528 nan 8.290 nan 0.000 0.554 76 D N 0.424 120.868 120.400 0.073 0.000 2.144 76 D HA 0.072 4.715 4.640 0.004 0.000 0.200 76 D C 2.642 178.945 176.300 0.004 0.000 0.978 76 D CA 1.362 55.382 54.000 0.033 0.000 0.833 76 D CB -0.254 40.556 40.800 0.017 0.000 0.961 76 D HN 0.242 nan 8.370 nan 0.000 0.470 77 A N 0.070 122.879 122.820 -0.019 0.000 1.930 77 A HA -0.083 4.240 4.320 0.004 0.000 0.217 77 A C 2.297 179.872 177.584 -0.015 0.000 1.175 77 A CA 1.094 53.102 52.037 -0.049 0.000 0.627 77 A CB -0.743 18.187 19.000 -0.117 0.000 0.815 77 A HN 0.383 nan 8.150 nan 0.000 0.443 78 I N -0.110 120.473 120.570 0.021 0.000 2.142 78 I HA -0.274 3.899 4.170 0.004 0.000 0.240 78 I C 2.942 179.084 176.117 0.041 0.000 1.078 78 I CA 1.180 62.508 61.300 0.046 0.000 1.343 78 I CB -0.411 37.640 38.000 0.085 0.000 1.046 78 I HN 0.322 nan 8.210 nan 0.000 0.405 79 A N 0.697 123.541 122.820 0.040 0.000 1.972 79 A HA -0.186 4.136 4.320 0.004 0.000 0.219 79 A C 2.338 179.934 177.584 0.019 0.000 1.169 79 A CA 1.440 53.495 52.037 0.031 0.000 0.635 79 A CB -0.601 18.418 19.000 0.031 0.000 0.810 79 A HN 0.347 nan 8.150 nan 0.000 0.446 80 R N -1.536 118.970 120.500 0.010 0.000 2.280 80 R HA 0.112 4.455 4.340 0.004 0.000 0.207 80 R C 1.353 177.658 176.300 0.009 0.000 1.043 80 R CA 0.576 56.678 56.100 0.002 0.000 1.006 80 R CB -0.209 30.084 30.300 -0.012 0.000 0.885 80 R HN 0.716 nan 8.270 nan 0.000 0.467 81 G N 0.822 109.634 108.800 0.019 0.000 2.143 81 G HA2 -0.307 3.656 3.960 0.004 0.000 0.248 81 G HA3 -0.307 3.656 3.960 0.004 0.000 0.248 81 G C 0.491 175.413 174.900 0.037 0.000 0.991 81 G CA 0.535 45.653 45.100 0.030 0.000 0.689 81 G HN 0.444 nan 8.290 nan 0.000 0.522 82 E N -0.663 119.551 120.200 0.023 0.000 2.122 82 E HA 0.251 4.603 4.350 0.004 0.000 0.190 82 E C 1.506 178.144 176.600 0.064 0.000 0.977 82 E CA 1.144 57.560 56.400 0.026 0.000 0.820 82 E CB 0.195 29.884 29.700 -0.019 0.000 0.770 82 E HN 0.908 nan 8.360 nan 0.000 0.462 83 I N -2.570 118.017 120.570 0.028 0.000 3.074 83 I HA 0.491 4.663 4.170 0.004 0.000 0.310 83 I C -1.354 174.817 176.117 0.090 0.000 1.153 83 I CA -1.226 60.092 61.300 0.031 0.000 0.993 83 I CB 2.316 40.149 38.000 -0.279 0.000 1.237 83 I HN -0.355 nan 8.210 nan 0.000 0.443 84 K N 2.877 123.375 120.400 0.164 0.000 2.371 84 K HA 0.512 4.834 4.320 0.004 0.000 0.251 84 K C 0.090 176.776 176.600 0.144 0.000 0.934 84 K CA -0.765 55.606 56.287 0.139 0.000 0.798 84 K CB 2.821 35.406 32.500 0.142 0.000 1.204 84 K HN 0.618 nan 8.250 nan 0.000 0.427 85 L N 1.006 122.296 121.223 0.111 0.000 2.275 85 L HA -0.151 4.191 4.340 0.004 0.000 0.215 85 L C 1.948 178.859 176.870 0.068 0.000 1.119 85 L CA 1.228 56.117 54.840 0.081 0.000 0.790 85 L CB -0.262 41.803 42.059 0.009 0.000 0.919 85 L HN 0.710 nan 8.230 nan 0.000 0.443 86 S N -2.631 113.119 115.700 0.084 0.000 2.561 86 S HA -0.000 4.472 4.470 0.004 0.000 0.225 86 S C 0.583 175.253 174.600 0.117 0.000 0.977 86 S CA -0.225 58.021 58.200 0.076 0.000 0.926 86 S CB -0.333 62.909 63.200 0.069 0.000 0.769 86 S HN 0.215 nan 8.310 nan 0.000 0.533 87 D N 3.851 124.357 120.400 0.176 0.000 2.345 87 D HA 0.348 4.990 4.640 0.004 0.000 0.247 87 D C -2.624 173.817 176.300 0.236 0.000 1.108 87 D CA -1.727 52.402 54.000 0.214 0.000 0.894 87 D CB 0.878 41.884 40.800 0.343 0.000 1.203 87 D HN 0.145 nan 8.370 nan 0.000 0.430 88 P HA 0.009 nan 4.420 nan 0.000 0.266 88 P C 0.790 178.245 177.300 0.258 0.000 1.195 88 P CA -0.029 63.195 63.100 0.206 0.000 0.768 88 P CB 0.470 32.254 31.700 0.140 0.000 0.838 89 T N 1.015 115.755 114.554 0.309 0.000 2.699 89 T HA -0.188 4.165 4.350 0.004 0.000 0.268 89 T C 1.646 176.475 174.700 0.215 0.000 1.036 89 T CA 2.493 64.772 62.100 0.300 0.000 1.147 89 T CB -1.097 67.948 68.868 0.295 0.000 0.862 89 T HN 0.642 nan 8.240 nan 0.000 0.446 90 T N 0.383 115.020 114.554 0.137 0.000 2.977 90 T HA -0.024 4.328 4.350 0.004 0.000 0.271 90 T C 1.743 176.448 174.700 0.008 0.000 1.105 90 T CA 1.110 63.242 62.100 0.054 0.000 1.116 90 T CB -0.262 68.630 68.868 0.039 0.000 0.878 90 T HN 0.408 nan 8.240 nan 0.000 0.509 91 K N 0.323 120.680 120.400 -0.072 0.000 2.152 91 K HA -0.120 4.202 4.320 0.004 0.000 0.206 91 K C 1.099 177.440 176.600 -0.431 0.000 1.048 91 K CA 1.348 57.436 56.287 -0.332 0.000 0.933 91 K CB -0.186 31.959 32.500 -0.591 0.000 0.721 91 K HN 0.593 nan 8.250 nan 0.000 0.447 92 Y N -2.830 117.507 120.300 0.060 0.000 2.444 92 Y HA 0.137 4.687 4.550 -0.001 0.000 0.249 92 Y C 0.092 176.045 175.900 0.088 0.000 1.134 92 Y CA -0.700 57.419 58.100 0.032 0.000 1.261 92 Y CB 0.662 39.111 38.460 -0.019 0.000 1.143 92 Y HN 0.099 nan 8.280 nan 0.000 0.523 93 W N 3.431 124.726 121.300 -0.007 0.000 2.162 93 W HA 0.392 5.053 4.660 0.001 0.000 0.292 93 W C -2.486 173.976 176.519 -0.095 0.000 0.998 93 W CA -3.439 53.863 57.345 -0.073 0.000 1.570 93 W CB 0.994 30.364 29.460 -0.148 0.000 1.644 93 W HN -0.167 nan 8.180 nan 0.000 0.360 94 P HA -0.158 nan 4.420 nan 0.000 0.223 94 P C 0.849 178.098 177.300 -0.084 0.000 1.151 94 P CA 1.552 64.655 63.100 0.005 0.000 0.787 94 P CB 0.524 32.235 31.700 0.018 0.000 0.788 95 E N -0.475 119.650 120.200 -0.126 0.000 2.338 95 E HA -0.071 4.281 4.350 0.004 0.000 0.197 95 E C 0.722 177.052 176.600 -0.450 0.000 1.007 95 E CA 0.272 56.528 56.400 -0.241 0.000 0.849 95 E CB -0.738 28.860 29.700 -0.170 0.000 0.774 95 E HN 0.121 nan 8.360 nan 0.000 0.506 96 L N 1.738 122.577 121.223 -0.640 0.000 2.415 96 L HA 0.071 4.413 4.340 0.004 0.000 0.269 96 L C 0.919 177.598 176.870 -0.319 0.000 1.244 96 L CA 0.481 54.912 54.840 -0.683 0.000 1.113 96 L CB -0.270 41.210 42.059 -0.965 0.000 1.352 96 L HN 0.062 nan 8.230 nan 0.000 0.433 97 T N -0.494 113.946 114.554 -0.189 0.000 3.065 97 T HA 0.324 4.677 4.350 0.004 0.000 0.252 97 T C 0.909 175.625 174.700 0.026 0.000 1.099 97 T CA 0.236 62.300 62.100 -0.061 0.000 1.063 97 T CB 0.015 68.850 68.868 -0.056 0.000 0.948 97 T HN 0.510 nan 8.240 nan 0.000 0.506 98 A N 2.559 125.425 122.820 0.077 0.000 2.511 98 A HA 0.336 4.658 4.320 0.004 0.000 0.242 98 A C 1.557 179.260 177.584 0.199 0.000 1.069 98 A CA -0.147 51.979 52.037 0.148 0.000 0.763 98 A CB 0.245 19.364 19.000 0.198 0.000 1.001 98 A HN 0.666 nan 8.150 nan 0.000 0.498 99 K N 1.776 122.232 120.400 0.094 0.000 2.280 99 K HA -0.207 4.115 4.320 0.004 0.000 0.202 99 K C 1.419 178.044 176.600 0.041 0.000 1.047 99 K CA 1.458 57.783 56.287 0.064 0.000 0.942 99 K CB -0.013 32.497 32.500 0.017 0.000 0.739 99 K HN 0.789 nan 8.250 nan 0.000 0.457 100 Q N 0.419 120.204 119.800 -0.025 0.000 2.364 100 Q HA -0.155 4.187 4.340 0.004 0.000 0.207 100 Q C 0.873 176.755 176.000 -0.198 0.000 0.970 100 Q CA 1.095 56.780 55.803 -0.197 0.000 0.888 100 Q CB -0.457 28.025 28.738 -0.427 0.000 0.951 100 Q HN 0.598 nan 8.270 nan 0.000 0.469 101 W N 2.114 123.452 121.300 0.064 0.000 2.905 101 W HA 0.137 4.801 4.660 0.006 0.000 0.251 101 W C 0.094 176.675 176.519 0.103 0.000 1.305 101 W CA -0.354 57.063 57.345 0.120 0.000 1.465 101 W CB -0.061 29.461 29.460 0.104 0.000 1.122 101 W HN 0.103 nan 8.180 nan 0.000 0.659 102 N N 0.542 119.375 118.700 0.221 0.000 2.440 102 N HA 0.246 4.989 4.740 0.004 0.000 0.265 102 N C 1.068 176.667 175.510 0.149 0.000 1.239 102 N CA 0.978 54.126 53.050 0.163 0.000 0.909 102 N CB 0.339 38.887 38.487 0.101 0.000 1.066 102 N HN 0.180 nan 8.380 nan 0.000 0.474 103 G N 2.198 111.109 108.800 0.184 0.000 2.175 103 G HA2 -0.274 3.689 3.960 0.004 0.000 0.244 103 G HA3 -0.274 3.689 3.960 0.004 0.000 0.244 103 G C 0.127 175.203 174.900 0.293 0.000 0.982 103 G CA -0.471 44.749 45.100 0.200 0.000 0.641 103 G HN 0.531 nan 8.290 nan 0.000 0.527 104 I N 2.979 123.746 120.570 0.327 0.000 2.312 104 I HA 0.395 4.568 4.170 0.004 0.000 0.291 104 I C 1.175 177.601 176.117 0.516 0.000 1.031 104 I CA 0.155 61.734 61.300 0.464 0.000 1.293 104 I CB 1.087 39.321 38.000 0.389 0.000 1.403 104 I HN 0.299 nan 8.210 nan 0.000 0.484 105 T N 3.015 117.902 114.554 0.556 0.000 2.936 105 T HA 0.450 4.802 4.350 0.004 0.000 0.282 105 T C 1.230 176.064 174.700 0.222 0.000 1.003 105 T CA -0.882 61.373 62.100 0.259 0.000 1.005 105 T CB 1.475 70.364 68.868 0.034 0.000 1.097 105 T HN 0.417 nan 8.240 nan 0.000 0.532 106 L N 0.354 121.701 121.223 0.205 0.000 2.127 106 L HA -0.041 4.301 4.340 0.004 0.000 0.211 106 L C 2.529 179.428 176.870 0.048 0.000 1.089 106 L CA 0.891 55.866 54.840 0.225 0.000 0.757 106 L CB -0.814 41.405 42.059 0.267 0.000 0.899 106 L HN 0.601 nan 8.230 nan 0.000 0.434 107 L N -0.223 120.958 121.223 -0.069 0.000 2.012 107 L HA -0.264 4.079 4.340 0.004 0.000 0.210 107 L C 2.410 179.221 176.870 -0.099 0.000 1.073 107 L CA 2.003 56.725 54.840 -0.197 0.000 0.748 107 L CB -0.670 41.276 42.059 -0.188 0.000 0.891 107 L HN 0.234 nan 8.230 nan 0.000 0.431 108 H N -1.097 118.043 119.070 0.116 0.000 2.352 108 H HA -0.144 4.415 4.556 0.005 0.000 0.299 108 H C 2.231 177.563 175.328 0.007 0.000 1.097 108 H CA 1.706 57.814 56.048 0.099 0.000 1.311 108 H CB -0.181 29.668 29.762 0.145 0.000 1.377 108 H HN 0.323 nan 8.280 nan 0.000 0.504 109 L N 0.124 121.439 121.223 0.154 0.000 2.017 109 L HA -0.169 4.173 4.340 0.004 0.000 0.208 109 L C 2.823 179.615 176.870 -0.131 0.000 1.073 109 L CA 0.860 55.753 54.840 0.089 0.000 0.745 109 L CB -0.525 41.656 42.059 0.202 0.000 0.894 109 L HN 0.348 nan 8.230 nan 0.000 0.432 110 A N -0.237 122.332 122.820 -0.418 0.000 2.019 110 A HA -0.157 4.165 4.320 0.004 0.000 0.219 110 A C 2.075 179.234 177.584 -0.708 0.000 1.164 110 A CA 2.045 53.572 52.037 -0.851 0.000 0.644 110 A CB -0.651 17.398 19.000 -1.584 0.000 0.805 110 A HN 0.534 nan 8.150 nan 0.000 0.449 111 T N -6.725 107.525 114.554 -0.507 0.000 3.132 111 T HA 0.333 4.685 4.350 0.004 0.000 0.274 111 T C 0.205 174.678 174.700 -0.379 0.000 1.011 111 T CA 0.220 62.047 62.100 -0.455 0.000 0.899 111 T CB -0.470 68.420 68.868 0.037 0.000 1.089 111 T HN 0.689 nan 8.240 nan 0.000 0.543 112 Y N 0.923 121.215 120.300 -0.013 0.000 4.272 112 Y HA -0.253 4.301 4.550 0.006 0.000 0.232 112 Y C 1.182 177.061 175.900 -0.036 0.000 1.149 112 Y CA 0.515 58.614 58.100 -0.002 0.000 1.961 112 Y CB -3.144 35.340 38.460 0.040 0.000 1.611 112 Y HN 0.601 nan 8.280 nan 0.000 0.682 113 T N -4.345 110.206 114.554 -0.005 0.000 3.215 113 T HA 0.686 5.038 4.350 0.004 0.000 0.271 113 T C 1.432 176.110 174.700 -0.037 0.000 1.012 113 T CA 0.172 62.191 62.100 -0.135 0.000 0.899 113 T CB 0.580 69.092 68.868 -0.593 0.000 1.089 113 T HN 0.506 nan 8.240 nan 0.000 0.552 114 A N 1.264 124.127 122.820 0.071 0.000 2.119 114 A HA 0.567 4.889 4.320 0.004 0.000 0.217 114 A C 1.888 179.555 177.584 0.139 0.000 1.153 114 A CA 0.600 52.669 52.037 0.054 0.000 0.692 114 A CB -0.813 18.214 19.000 0.046 0.000 0.799 114 A HN 1.471 nan 8.150 nan 0.000 0.458 115 G N -3.055 105.902 108.800 0.262 0.000 2.189 115 G HA2 0.396 4.358 3.960 0.004 0.000 0.113 115 G HA3 0.396 4.358 3.960 0.004 0.000 0.113 115 G C 0.974 176.056 174.900 0.302 0.000 1.038 115 G CA 0.316 45.647 45.100 0.384 0.000 0.704 115 G HN 1.997 nan 8.290 nan 0.000 0.490 116 G N -0.815 108.182 108.800 0.329 0.000 2.167 116 G HA2 -0.074 3.888 3.960 0.004 0.000 0.194 116 G HA3 -0.074 3.888 3.960 0.004 0.000 0.194 116 G C 0.400 175.428 174.900 0.213 0.000 1.027 116 G CA -0.021 45.096 45.100 0.029 0.000 0.717 116 G HN 1.256 nan 8.290 nan 0.000 0.501 117 L N 1.574 122.808 121.223 0.018 0.000 2.514 117 L HA 0.264 4.606 4.340 0.004 0.000 0.280 117 L C -0.943 175.905 176.870 -0.037 0.000 1.223 117 L CA -1.165 53.461 54.840 -0.356 0.000 0.864 117 L CB 0.429 42.219 42.059 -0.448 0.000 1.118 117 L HN 0.117 nan 8.230 nan 0.000 0.494 118 P HA 0.023 nan 4.420 nan 0.000 0.277 118 P C 0.474 177.817 177.300 0.072 0.000 1.240 118 P CA -0.635 62.521 63.100 0.092 0.000 0.798 118 P CB 1.202 32.996 31.700 0.157 0.000 0.979 119 L N 1.405 122.661 121.223 0.055 0.000 2.021 119 L HA -0.170 4.173 4.340 0.004 0.000 0.215 119 L C 0.850 177.727 176.870 0.011 0.000 1.074 119 L CA 2.088 56.940 54.840 0.020 0.000 0.760 119 L CB -0.794 41.290 42.059 0.042 0.000 0.889 119 L HN 0.428 nan 8.230 nan 0.000 0.433 120 Q N -0.731 119.080 119.800 0.017 0.000 2.337 120 Q HA 0.447 4.790 4.340 0.004 0.000 0.266 120 Q C -0.974 174.984 176.000 -0.071 0.000 1.023 120 Q CA -0.971 54.822 55.803 -0.017 0.000 0.829 120 Q CB 2.555 31.276 28.738 -0.030 0.000 1.306 120 Q HN -0.024 nan 8.270 nan 0.000 0.449 121 V N 3.770 123.598 119.914 -0.144 0.000 2.555 121 V HA 0.147 4.269 4.120 0.004 0.000 0.286 121 V C -2.027 173.872 176.094 -0.325 0.000 1.044 121 V CA -1.347 60.704 62.300 -0.417 0.000 1.026 121 V CB 0.360 31.977 31.823 -0.343 0.000 0.981 121 V HN 0.657 nan 8.190 nan 0.000 0.480 122 P HA 0.081 nan 4.420 nan 0.000 0.266 122 P C 0.382 177.589 177.300 -0.156 0.000 1.195 122 P CA -0.106 62.867 63.100 -0.211 0.000 0.768 122 P CB 0.495 32.083 31.700 -0.186 0.000 0.838 123 D N 1.821 122.172 120.400 -0.082 0.000 2.203 123 D HA -0.195 4.448 4.640 0.004 0.000 0.199 123 D C 1.549 177.821 176.300 -0.047 0.000 0.997 123 D CA 1.314 55.286 54.000 -0.048 0.000 0.863 123 D CB -0.119 40.667 40.800 -0.023 0.000 0.928 123 D HN 0.555 nan 8.370 nan 0.000 0.458 124 E N 0.508 120.678 120.200 -0.051 0.000 2.347 124 E HA -0.059 4.294 4.350 0.004 0.000 0.196 124 E C 0.698 177.273 176.600 -0.041 0.000 1.008 124 E CA 0.132 56.513 56.400 -0.033 0.000 0.852 124 E CB -0.273 29.416 29.700 -0.018 0.000 0.783 124 E HN 0.090 nan 8.360 nan 0.000 0.505 125 V N 2.224 122.085 119.914 -0.087 0.000 2.405 125 V HA 0.086 4.208 4.120 0.004 0.000 0.264 125 V C 0.911 176.968 176.094 -0.060 0.000 1.048 125 V CA 0.266 62.510 62.300 -0.092 0.000 0.966 125 V CB 0.755 32.440 31.823 -0.231 0.000 1.015 125 V HN 0.112 nan 8.190 nan 0.000 0.477 126 K N 2.129 122.517 120.400 -0.019 0.000 2.494 126 K HA 0.167 4.490 4.320 0.004 0.000 0.201 126 K C 1.003 177.607 176.600 0.007 0.000 1.338 126 K CA 0.300 56.581 56.287 -0.010 0.000 0.935 126 K CB 0.487 32.984 32.500 -0.005 0.000 1.514 126 K HN 0.680 nan 8.250 nan 0.000 0.490 127 S N 0.588 116.303 115.700 0.025 0.000 2.645 127 S HA 0.062 4.535 4.470 0.004 0.000 0.266 127 S C 1.316 175.957 174.600 0.068 0.000 1.258 127 S CA -0.068 58.154 58.200 0.037 0.000 0.990 127 S CB 1.504 64.728 63.200 0.039 0.000 0.967 127 S HN 0.248 nan 8.310 nan 0.000 0.556 128 S N 0.911 116.654 115.700 0.070 0.000 2.382 128 S HA -0.175 4.297 4.470 0.004 0.000 0.228 128 S C 2.044 176.757 174.600 0.188 0.000 1.027 128 S CA 1.301 59.571 58.200 0.117 0.000 0.991 128 S CB -1.418 61.830 63.200 0.080 0.000 0.823 128 S HN 1.110 nan 8.310 nan 0.000 0.469 129 S N 2.270 118.050 115.700 0.134 0.000 2.383 129 S HA -0.152 4.321 4.470 0.004 0.000 0.227 129 S C 1.489 176.171 174.600 0.136 0.000 1.026 129 S CA 1.174 59.452 58.200 0.130 0.000 0.981 129 S CB -0.804 62.447 63.200 0.085 0.000 0.818 129 S HN 0.456 nan 8.310 nan 0.000 0.472 130 D N 1.434 121.904 120.400 0.117 0.000 2.117 130 D HA -0.022 4.621 4.640 0.004 0.000 0.197 130 D C 1.872 178.277 176.300 0.175 0.000 0.987 130 D CA 0.772 54.839 54.000 0.112 0.000 0.829 130 D CB -0.515 40.324 40.800 0.064 0.000 0.961 130 D HN 0.306 nan 8.370 nan 0.000 0.460 131 L N 0.520 121.880 121.223 0.229 0.000 2.027 131 L HA -0.081 4.261 4.340 0.004 0.000 0.206 131 L C 2.195 179.403 176.870 0.563 0.000 1.074 131 L CA 1.055 56.122 54.840 0.380 0.000 0.745 131 L CB -0.824 41.467 42.059 0.386 0.000 0.898 131 L HN 0.023 nan 8.230 nan 0.000 0.433 132 L N -0.207 121.303 121.223 0.478 0.000 2.012 132 L HA -0.241 4.101 4.340 0.004 0.000 0.210 132 L C 2.756 179.682 176.870 0.092 0.000 1.073 132 L CA 2.036 56.980 54.840 0.173 0.000 0.748 132 L CB -0.690 41.416 42.059 0.077 0.000 0.891 132 L HN 0.321 nan 8.230 nan 0.000 0.431 133 R N -1.497 119.084 120.500 0.135 0.000 2.081 133 R HA -0.249 4.093 4.340 0.004 0.000 0.235 133 R C 2.373 178.764 176.300 0.153 0.000 1.131 133 R CA 1.943 58.109 56.100 0.110 0.000 0.960 133 R CB -0.645 29.717 30.300 0.104 0.000 0.856 133 R HN 0.447 nan 8.270 nan 0.000 0.436 134 F N 0.491 120.459 119.950 0.028 0.000 2.069 134 F HA -0.235 4.294 4.527 0.003 0.000 0.298 134 F C 1.447 177.264 175.800 0.028 0.000 1.113 134 F CA 1.557 59.534 58.000 -0.039 0.000 1.214 134 F CB -0.632 38.251 39.000 -0.194 0.000 0.978 134 F HN 0.015 nan 8.300 nan 0.000 0.474 135 Y N 0.574 120.864 120.300 -0.015 0.000 2.263 135 Y HA -0.157 4.397 4.550 0.007 0.000 0.292 135 Y C 2.631 178.695 175.900 0.274 0.000 1.130 135 Y CA 1.452 59.577 58.100 0.041 0.000 1.179 135 Y CB -0.927 37.567 38.460 0.057 0.000 0.998 135 Y HN 0.140 nan 8.280 nan 0.000 0.532 136 Q N 0.148 120.073 119.800 0.209 0.000 2.124 136 Q HA -0.193 4.150 4.340 0.004 0.000 0.202 136 Q C 1.500 177.607 176.000 0.178 0.000 0.977 136 Q CA 1.574 57.487 55.803 0.183 0.000 0.850 136 Q CB -0.576 28.180 28.738 0.031 0.000 0.901 136 Q HN 0.675 nan 8.270 nan 0.000 0.429 137 N N -0.673 118.092 118.700 0.108 0.000 2.416 137 N HA -0.078 4.665 4.740 0.004 0.000 0.177 137 N C 0.102 175.627 175.510 0.026 0.000 1.036 137 N CA -0.325 52.756 53.050 0.052 0.000 0.901 137 N CB 0.050 38.567 38.487 0.050 0.000 0.976 137 N HN 0.184 nan 8.380 nan 0.000 0.444 138 W N 3.168 124.367 121.300 -0.170 0.000 2.322 138 W HA 0.008 4.670 4.660 0.003 0.000 0.328 138 W C -0.587 175.815 176.519 -0.195 0.000 1.395 138 W CA -0.072 57.132 57.345 -0.235 0.000 1.267 138 W CB 0.494 29.751 29.460 -0.338 0.000 1.259 138 W HN -0.026 nan 8.180 nan 0.000 0.560 139 Q N 8.813 128.056 119.800 -0.929 0.000 2.368 139 Q HA 0.275 4.618 4.340 0.004 0.000 0.263 139 Q C -2.087 173.110 176.000 -1.338 0.000 1.009 139 Q CA -2.001 53.209 55.803 -0.987 0.000 0.818 139 Q CB 1.172 29.610 28.738 -0.500 0.000 1.239 139 Q HN 0.377 nan 8.270 nan 0.000 0.464 140 P HA 0.082 nan 4.420 nan 0.000 0.271 140 P C -0.044 176.857 177.300 -0.664 0.000 1.216 140 P CA 0.051 62.487 63.100 -1.107 0.000 0.771 140 P CB 1.018 32.175 31.700 -0.906 0.000 0.864 141 A N 3.256 125.660 122.820 -0.693 0.000 2.072 141 A HA 0.079 4.401 4.320 0.004 0.000 0.216 141 A C 0.323 177.614 177.584 -0.488 0.000 1.156 141 A CA 0.610 52.237 52.037 -0.683 0.000 0.701 141 A CB -0.251 18.177 19.000 -0.953 0.000 0.816 141 A HN 0.558 nan 8.150 nan 0.000 0.458 142 W N -2.071 119.169 121.300 -0.099 0.000 2.962 142 W HA 0.696 5.358 4.660 0.003 0.000 0.341 142 W C 0.129 176.587 176.519 -0.103 0.000 1.155 142 W CA -1.560 55.736 57.345 -0.081 0.000 1.165 142 W CB 0.842 30.271 29.460 -0.052 0.000 1.435 142 W HN 0.139 nan 8.180 nan 0.000 0.546 143 A N 2.755 125.668 122.820 0.155 0.000 2.425 143 A HA 0.500 4.823 4.320 0.004 0.000 0.242 143 A C -2.186 175.410 177.584 0.018 0.000 1.077 143 A CA -0.828 51.237 52.037 0.046 0.000 0.781 143 A CB -0.766 18.256 19.000 0.038 0.000 1.020 143 A HN 0.207 nan 8.150 nan 0.000 0.494 144 P HA 0.267 nan 4.420 nan 0.000 0.266 144 P C 0.804 177.968 177.300 -0.227 0.000 1.195 144 P CA 1.732 64.653 63.100 -0.297 0.000 0.768 144 P CB 0.495 31.925 31.700 -0.449 0.000 0.838 145 G N 1.763 110.384 108.800 -0.298 0.000 2.221 145 G HA2 -0.262 3.701 3.960 0.004 0.000 0.265 145 G HA3 -0.262 3.701 3.960 0.004 0.000 0.265 145 G C 0.650 175.512 174.900 -0.063 0.000 1.041 145 G CA 0.699 45.767 45.100 -0.053 0.000 0.807 145 G HN 0.682 nan 8.290 nan 0.000 0.502 146 T N -4.711 109.759 114.554 -0.141 0.000 2.987 146 T HA 0.447 4.799 4.350 0.004 0.000 0.248 146 T C 0.669 175.211 174.700 -0.264 0.000 0.997 146 T CA 0.888 62.915 62.100 -0.121 0.000 1.013 146 T CB 0.606 69.434 68.868 -0.066 0.000 1.077 146 T HN 0.472 nan 8.240 nan 0.000 0.483 147 Q N 0.428 120.017 119.800 -0.352 0.000 2.389 147 Q HA 0.507 4.849 4.340 0.004 0.000 0.277 147 Q C -1.461 174.345 176.000 -0.324 0.000 1.082 147 Q CA -0.833 54.662 55.803 -0.513 0.000 0.810 147 Q CB 3.236 31.242 28.738 -1.221 0.000 1.374 147 Q HN 0.219 nan 8.270 nan 0.000 0.422 148 R N 2.048 122.401 120.500 -0.245 0.000 2.294 148 R HA 0.509 4.852 4.340 0.004 0.000 0.319 148 R C -1.526 174.806 176.300 0.054 0.000 0.984 148 R CA -0.539 55.525 56.100 -0.059 0.000 0.861 148 R CB 0.639 30.928 30.300 -0.019 0.000 1.104 148 R HN 0.468 nan 8.270 nan 0.000 0.451 149 L N 5.943 127.285 121.223 0.198 0.000 2.415 149 L HA 0.264 4.606 4.340 0.004 0.000 0.268 149 L C -1.409 175.537 176.870 0.127 0.000 0.984 149 L CA -0.697 54.276 54.840 0.221 0.000 0.853 149 L CB 1.047 43.336 42.059 0.384 0.000 1.215 149 L HN 0.630 nan 8.230 nan 0.000 0.419 150 Y N 4.815 125.008 120.300 -0.179 0.000 2.805 150 Y HA 0.357 4.910 4.550 0.005 0.000 0.331 150 Y C 0.075 175.794 175.900 -0.301 0.000 1.241 150 Y CA 0.950 58.708 58.100 -0.571 0.000 1.546 150 Y CB 0.459 38.657 38.460 -0.438 0.000 1.248 150 Y HN 0.838 nan 8.280 nan 0.000 0.559 151 A N 5.677 128.082 122.820 -0.692 0.000 2.491 151 A HA 0.276 4.598 4.320 0.004 0.000 0.293 151 A C -0.171 177.332 177.584 -0.135 0.000 1.047 151 A CA -0.918 50.982 52.037 -0.228 0.000 0.735 151 A CB 0.787 19.799 19.000 0.020 0.000 1.281 151 A HN 0.804 nan 8.150 nan 0.000 0.398 152 N N 1.183 119.824 118.700 -0.098 0.000 2.188 152 N HA -0.147 4.595 4.740 0.004 0.000 0.184 152 N C 2.048 177.624 175.510 0.109 0.000 1.018 152 N CA 1.932 55.001 53.050 0.031 0.000 0.858 152 N CB -0.122 38.427 38.487 0.103 0.000 0.989 152 N HN 0.842 nan 8.380 nan 0.000 0.426 153 S N -0.903 114.879 115.700 0.136 0.000 2.447 153 S HA 0.003 4.475 4.470 0.004 0.000 0.233 153 S C 2.052 176.838 174.600 0.310 0.000 1.006 153 S CA 1.067 59.430 58.200 0.272 0.000 0.957 153 S CB -0.110 63.279 63.200 0.315 0.000 0.773 153 S HN 0.203 nan 8.310 nan 0.000 0.507 154 S N 1.211 117.028 115.700 0.196 0.000 2.324 154 S HA 0.235 4.707 4.470 0.004 0.000 0.210 154 S C 1.667 176.358 174.600 0.151 0.000 1.027 154 S CA 0.539 58.842 58.200 0.171 0.000 0.945 154 S CB -0.566 62.748 63.200 0.189 0.000 0.908 154 S HN 0.566 nan 8.310 nan 0.000 0.496 155 I N 1.199 121.859 120.570 0.150 0.000 2.493 155 I HA 0.002 4.174 4.170 0.004 0.000 0.254 155 I C 2.117 178.319 176.117 0.142 0.000 1.160 155 I CA 1.195 62.569 61.300 0.122 0.000 1.445 155 I CB -0.579 37.477 38.000 0.093 0.000 1.086 155 I HN 0.475 nan 8.210 nan 0.000 0.433 156 G N 0.956 109.809 108.800 0.089 0.000 2.418 156 G HA2 -0.291 3.672 3.960 0.004 0.000 0.217 156 G HA3 -0.291 3.672 3.960 0.004 0.000 0.217 156 G C 1.539 176.411 174.900 -0.046 0.000 1.158 156 G CA 0.879 45.970 45.100 -0.014 0.000 0.771 156 G HN 0.389 nan 8.290 nan 0.000 0.545 157 L N -0.255 120.989 121.223 0.035 0.000 2.093 157 L HA 0.159 4.501 4.340 0.004 0.000 0.208 157 L C 2.421 179.248 176.870 -0.071 0.000 1.085 157 L CA 1.441 56.236 54.840 -0.075 0.000 0.755 157 L CB -0.730 41.224 42.059 -0.176 0.000 0.904 157 L HN 0.224 nan 8.230 nan 0.000 0.435 158 F N 0.486 120.376 119.950 -0.099 0.000 2.091 158 F HA -0.142 4.389 4.527 0.006 0.000 0.299 158 F C 2.163 177.902 175.800 -0.102 0.000 1.103 158 F CA 1.938 59.880 58.000 -0.096 0.000 1.228 158 F CB -1.035 37.920 39.000 -0.075 0.000 0.984 158 F HN 0.124 nan 8.300 nan 0.000 0.477 159 G N -0.402 108.293 108.800 -0.175 0.000 2.418 159 G HA2 -0.210 3.752 3.960 0.004 0.000 0.217 159 G HA3 -0.210 3.752 3.960 0.004 0.000 0.217 159 G C 1.835 176.597 174.900 -0.230 0.000 1.158 159 G CA 0.956 45.928 45.100 -0.213 0.000 0.771 159 G HN 0.673 nan 8.290 nan 0.000 0.545 160 A N 0.620 123.252 122.820 -0.313 0.000 1.883 160 A HA 0.053 4.376 4.320 0.004 0.000 0.217 160 A C 2.436 179.842 177.584 -0.296 0.000 1.186 160 A CA 1.417 53.277 52.037 -0.295 0.000 0.624 160 A CB -0.424 18.368 19.000 -0.347 0.000 0.822 160 A HN 0.357 nan 8.150 nan 0.000 0.444 161 L N -1.087 119.926 121.223 -0.350 0.000 2.156 161 L HA -0.088 4.254 4.340 0.004 0.000 0.208 161 L C 3.008 179.619 176.870 -0.431 0.000 1.095 161 L CA 0.797 55.428 54.840 -0.349 0.000 0.770 161 L CB -0.570 41.324 42.059 -0.276 0.000 0.914 161 L HN 0.433 nan 8.230 nan 0.000 0.439 162 A N 0.320 122.811 122.820 -0.549 0.000 2.019 162 A HA -0.131 4.192 4.320 0.004 0.000 0.219 162 A C 2.110 179.480 177.584 -0.355 0.000 1.164 162 A CA 1.780 53.462 52.037 -0.592 0.000 0.644 162 A CB -0.630 17.863 19.000 -0.846 0.000 0.805 162 A HN 0.348 nan 8.150 nan 0.000 0.449 163 V N -3.516 116.251 119.914 -0.246 0.000 3.649 163 V HA 0.126 4.248 4.120 0.004 0.000 0.275 163 V C 1.617 177.629 176.094 -0.137 0.000 1.281 163 V CA 1.080 63.277 62.300 -0.171 0.000 1.143 163 V CB -0.458 31.291 31.823 -0.124 0.000 0.892 163 V HN 0.401 nan 8.190 nan 0.000 0.441 164 K N 1.293 121.604 120.400 -0.148 0.000 2.032 164 K HA -0.050 4.272 4.320 0.004 0.000 0.209 164 K C -0.063 176.510 176.600 -0.045 0.000 1.048 164 K CA 2.133 58.364 56.287 -0.093 0.000 0.927 164 K CB -1.298 31.153 32.500 -0.081 0.000 0.712 164 K HN 0.474 nan 8.250 nan 0.000 0.441 165 P HA -0.147 nan 4.420 nan 0.000 0.220 165 P C 1.247 178.533 177.300 -0.024 0.000 1.148 165 P CA 1.354 64.458 63.100 0.007 0.000 0.803 165 P CB 0.035 31.757 31.700 0.035 0.000 0.782 166 S N -1.546 114.121 115.700 -0.055 0.000 2.423 166 S HA 0.033 4.505 4.470 0.004 0.000 0.231 166 S C 1.947 176.514 174.600 -0.055 0.000 1.014 166 S CA 1.213 59.375 58.200 -0.062 0.000 0.965 166 S CB -1.381 61.764 63.200 -0.092 0.000 0.785 166 S HN 0.292 nan 8.310 nan 0.000 0.495 167 G N 0.746 109.514 108.800 -0.053 0.000 2.253 167 G HA2 -0.239 3.723 3.960 0.004 0.000 0.251 167 G HA3 -0.239 3.723 3.960 0.004 0.000 0.251 167 G C 0.037 174.903 174.900 -0.057 0.000 0.998 167 G CA 0.347 45.418 45.100 -0.047 0.000 0.621 167 G HN 0.585 nan 8.290 nan 0.000 0.524 168 L N 2.081 123.260 121.223 -0.073 0.000 2.418 168 L HA 0.550 4.893 4.340 0.004 0.000 0.265 168 L C 1.552 178.374 176.870 -0.081 0.000 1.143 168 L CA -0.152 54.638 54.840 -0.083 0.000 0.809 168 L CB 1.143 43.135 42.059 -0.112 0.000 1.124 168 L HN 0.442 nan 8.230 nan 0.000 0.456 169 S N 0.732 116.390 115.700 -0.070 0.000 2.576 169 S HA -0.002 4.470 4.470 0.004 0.000 0.272 169 S C 0.867 175.433 174.600 -0.057 0.000 1.352 169 S CA -0.356 57.817 58.200 -0.045 0.000 1.021 169 S CB 0.383 63.563 63.200 -0.034 0.000 0.887 169 S HN 0.558 nan 8.310 nan 0.000 0.542 170 F N 1.222 121.083 119.950 -0.148 0.000 2.095 170 F HA -0.124 4.404 4.527 0.002 0.000 0.298 170 F C 2.515 178.206 175.800 -0.182 0.000 1.104 170 F CA 2.312 60.209 58.000 -0.172 0.000 1.232 170 F CB -0.413 38.483 39.000 -0.173 0.000 0.987 170 F HN 0.942 nan 8.300 nan 0.000 0.475 171 E N -0.372 119.806 120.200 -0.037 0.000 2.051 171 E HA -0.335 4.018 4.350 0.004 0.000 0.192 171 E C 2.221 178.680 176.600 -0.235 0.000 0.991 171 E CA 1.442 57.764 56.400 -0.130 0.000 0.799 171 E CB -0.277 29.416 29.700 -0.011 0.000 0.748 171 E HN 0.456 nan 8.360 nan 0.000 0.449 172 Q N 0.423 120.120 119.800 -0.171 0.000 2.124 172 Q HA -0.110 4.232 4.340 0.004 0.000 0.202 172 Q C 1.796 177.652 176.000 -0.240 0.000 0.977 172 Q CA 1.906 57.609 55.803 -0.166 0.000 0.850 172 Q CB -0.402 28.270 28.738 -0.110 0.000 0.901 172 Q HN 0.342 nan 8.270 nan 0.000 0.429 173 A N -0.113 122.525 122.820 -0.304 0.000 1.902 173 A HA -0.182 4.140 4.320 0.004 0.000 0.217 173 A C 2.067 179.370 177.584 -0.470 0.000 1.181 173 A CA 1.817 53.645 52.037 -0.348 0.000 0.623 173 A CB -0.646 18.133 19.000 -0.369 0.000 0.818 173 A HN 0.513 nan 8.150 nan 0.000 0.443 174 M N -0.161 119.025 119.600 -0.691 0.000 2.117 174 M HA -0.176 4.307 4.480 0.004 0.000 0.262 174 M C 2.119 177.871 176.300 -0.913 0.000 1.065 174 M CA 1.903 56.662 55.300 -0.903 0.000 1.114 174 M CB -0.626 31.290 32.600 -1.140 0.000 1.361 174 M HN 0.536 nan 8.290 nan 0.000 0.408 175 Q N -1.235 118.194 119.800 -0.620 0.000 2.020 175 Q HA -0.163 4.179 4.340 0.004 0.000 0.202 175 Q C 2.018 177.897 176.000 -0.203 0.000 0.982 175 Q CA 2.361 57.971 55.803 -0.322 0.000 0.838 175 Q CB -0.499 28.162 28.738 -0.129 0.000 0.899 175 Q HN 0.759 nan 8.270 nan 0.000 0.423 176 T N -1.593 112.845 114.554 -0.193 0.000 2.985 176 T HA -0.017 4.335 4.350 0.004 0.000 0.266 176 T C 1.669 176.299 174.700 -0.117 0.000 1.076 176 T CA 0.642 62.667 62.100 -0.124 0.000 1.135 176 T CB 0.064 68.869 68.868 -0.104 0.000 0.890 176 T HN 0.141 nan 8.240 nan 0.000 0.480 177 R N -0.270 120.130 120.500 -0.167 0.000 2.282 177 R HA 0.388 4.731 4.340 0.004 0.000 0.195 177 R C 1.566 177.816 176.300 -0.082 0.000 0.909 177 R CA 0.257 56.285 56.100 -0.121 0.000 1.039 177 R CB 0.509 30.724 30.300 -0.142 0.000 1.015 177 R HN 0.309 nan 8.270 nan 0.000 0.513 178 V N -0.900 118.935 119.914 -0.132 0.000 3.161 178 V HA 0.032 4.155 4.120 0.004 0.000 0.221 178 V C 1.372 177.541 176.094 0.125 0.000 1.296 178 V CA 0.449 62.747 62.300 -0.002 0.000 1.306 178 V CB -0.282 31.510 31.823 -0.051 0.000 1.171 178 V HN -0.032 nan 8.190 nan 0.000 0.513 179 F N 1.545 121.432 119.950 -0.104 0.000 2.075 179 F HA -0.140 4.391 4.527 0.007 0.000 0.297 179 F C 2.620 178.350 175.800 -0.117 0.000 1.113 179 F CA 1.520 59.425 58.000 -0.157 0.000 1.218 179 F CB -1.231 37.595 39.000 -0.290 0.000 0.984 179 F HN 0.192 nan 8.300 nan 0.000 0.472 180 Q N -0.222 119.629 119.800 0.086 0.000 2.050 180 Q HA -0.161 4.182 4.340 0.004 0.000 0.202 180 Q C -0.322 175.691 176.000 0.021 0.000 0.980 180 Q CA 1.857 57.670 55.803 0.016 0.000 0.840 180 Q CB -1.512 27.218 28.738 -0.014 0.000 0.898 180 Q HN 0.281 nan 8.270 nan 0.000 0.424 181 P HA -0.136 nan 4.420 nan 0.000 0.220 181 P C 0.641 177.973 177.300 0.054 0.000 1.148 181 P CA 1.188 64.308 63.100 0.033 0.000 0.803 181 P CB 0.062 31.783 31.700 0.034 0.000 0.782 182 L N -1.298 119.982 121.223 0.094 0.000 2.592 182 L HA 0.171 4.514 4.340 0.004 0.000 0.227 182 L C 0.413 177.329 176.870 0.078 0.000 1.127 182 L CA 0.049 54.960 54.840 0.118 0.000 0.884 182 L CB -0.608 41.591 42.059 0.233 0.000 1.065 182 L HN -0.055 nan 8.230 nan 0.000 0.457 183 K N 0.748 121.170 120.400 0.035 0.000 3.071 183 K HA -0.175 4.147 4.320 0.004 0.000 0.265 183 K C -0.229 176.349 176.600 -0.036 0.000 1.060 183 K CA 0.433 56.717 56.287 -0.005 0.000 0.767 183 K CB -1.893 30.610 32.500 0.005 0.000 1.241 183 K HN 0.345 nan 8.250 nan 0.000 0.486 184 L N 1.371 122.553 121.223 -0.068 0.000 2.387 184 L HA 0.128 4.470 4.340 0.004 0.000 0.267 184 L C 0.971 177.592 176.870 -0.415 0.000 1.197 184 L CA -0.412 54.301 54.840 -0.210 0.000 1.070 184 L CB 0.036 41.941 42.059 -0.256 0.000 1.349 184 L HN 0.157 nan 8.230 nan 0.000 0.422 185 N N 0.231 118.717 118.700 -0.356 0.000 2.336 185 N HA 0.019 4.761 4.740 0.004 0.000 0.189 185 N C 0.513 175.400 175.510 -1.037 0.000 1.113 185 N CA 0.444 53.153 53.050 -0.569 0.000 0.858 185 N CB 0.359 38.620 38.487 -0.377 0.000 0.970 185 N HN 0.526 nan 8.380 nan 0.000 0.471 186 H N -0.561 118.128 119.070 -0.634 0.000 2.676 186 H HA 0.279 4.838 4.556 0.005 0.000 0.238 186 H C -0.395 174.347 175.328 -0.978 0.000 1.276 186 H CA -0.077 55.586 56.048 -0.642 0.000 0.983 186 H CB 0.396 30.060 29.762 -0.163 0.000 2.000 186 H HN -0.148 nan 8.280 nan 0.000 0.584 187 T N 0.979 114.628 114.554 -1.508 0.000 2.841 187 T HA 0.350 4.702 4.350 0.004 0.000 0.285 187 T C -0.810 172.940 174.700 -1.583 0.000 0.991 187 T CA -0.527 60.737 62.100 -1.393 0.000 0.966 187 T CB 1.389 69.374 68.868 -1.470 0.000 0.962 187 T HN 0.271 nan 8.240 nan 0.000 0.438 188 W N 2.038 123.006 121.300 -0.553 0.000 3.138 188 W HA 0.553 5.215 4.660 0.004 0.000 0.331 188 W C 0.505 176.889 176.519 -0.225 0.000 1.166 188 W CA -0.862 56.293 57.345 -0.315 0.000 1.212 188 W CB 0.992 30.274 29.460 -0.297 0.000 1.399 188 W HN 0.493 nan 8.180 nan 0.000 0.514 189 I N 1.617 122.282 120.570 0.158 0.000 2.585 189 I HA -0.049 4.123 4.170 0.004 0.000 0.254 189 I C 0.354 176.472 176.117 0.001 0.000 1.129 189 I CA 0.885 62.220 61.300 0.057 0.000 1.455 189 I CB -0.042 38.008 38.000 0.083 0.000 1.111 189 I HN 0.308 nan 8.210 nan 0.000 0.433 190 N N 0.994 119.709 118.700 0.024 0.000 2.399 190 N HA 0.263 5.006 4.740 0.004 0.000 0.280 190 N C -0.912 174.483 175.510 -0.192 0.000 1.008 190 N CA -0.281 52.722 53.050 -0.078 0.000 0.894 190 N CB 2.784 41.233 38.487 -0.062 0.000 1.273 190 N HN -0.225 nan 8.380 nan 0.000 0.486 191 V N 4.124 123.836 119.914 -0.336 0.000 2.479 191 V HA 0.150 4.273 4.120 0.004 0.000 0.281 191 V C -1.768 173.988 176.094 -0.563 0.000 1.031 191 V CA -1.002 60.934 62.300 -0.607 0.000 1.038 191 V CB 0.285 31.719 31.823 -0.647 0.000 0.981 191 V HN 0.477 nan 8.190 nan 0.000 0.478 192 P HA 0.212 nan 4.420 nan 0.000 0.272 192 P C -2.063 175.009 177.300 -0.380 0.000 1.223 192 P CA -1.459 61.309 63.100 -0.552 0.000 0.784 192 P CB 0.129 31.407 31.700 -0.704 0.000 0.923 193 P HA -0.229 nan 4.420 nan 0.000 0.217 193 P C 1.160 178.376 177.300 -0.140 0.000 1.148 193 P CA 1.858 64.868 63.100 -0.149 0.000 0.828 193 P CB -0.341 31.299 31.700 -0.101 0.000 0.783 194 A N -0.193 122.527 122.820 -0.167 0.000 2.070 194 A HA -0.165 4.157 4.320 0.004 0.000 0.220 194 A C 1.821 179.335 177.584 -0.116 0.000 1.159 194 A CA 1.413 53.378 52.037 -0.119 0.000 0.656 194 A CB -0.647 18.288 19.000 -0.108 0.000 0.800 194 A HN 0.128 nan 8.150 nan 0.000 0.453 195 E N -0.387 119.687 120.200 -0.209 0.000 2.481 195 E HA 0.025 4.377 4.350 0.004 0.000 0.198 195 E C 1.159 177.689 176.600 -0.117 0.000 1.027 195 E CA 0.092 56.391 56.400 -0.170 0.000 0.900 195 E CB -0.106 29.389 29.700 -0.343 0.000 0.993 195 E HN 0.741 nan 8.360 nan 0.000 0.482 196 E N 1.635 121.773 120.200 -0.103 0.000 2.160 196 E HA -0.208 4.145 4.350 0.004 0.000 0.195 196 E C 1.936 178.556 176.600 0.033 0.000 0.991 196 E CA 1.200 57.588 56.400 -0.019 0.000 0.810 196 E CB -0.174 29.518 29.700 -0.012 0.000 0.742 196 E HN 0.284 nan 8.360 nan 0.000 0.466 197 K N 0.548 120.963 120.400 0.025 0.000 2.218 197 K HA -0.146 4.176 4.320 0.004 0.000 0.205 197 K C 1.345 177.980 176.600 0.058 0.000 1.046 197 K CA 1.398 57.713 56.287 0.048 0.000 0.933 197 K CB -0.033 32.489 32.500 0.036 0.000 0.728 197 K HN -0.016 nan 8.250 nan 0.000 0.454 198 N N -0.373 118.356 118.700 0.050 0.000 2.254 198 N HA -0.040 4.702 4.740 0.004 0.000 0.190 198 N C -0.736 174.821 175.510 0.079 0.000 1.107 198 N CA 0.028 53.110 53.050 0.054 0.000 0.869 198 N CB 0.170 38.686 38.487 0.047 0.000 0.983 198 N HN 0.181 nan 8.380 nan 0.000 0.487 199 Y N 2.921 123.158 120.300 -0.105 0.000 2.539 199 Y HA 0.401 4.954 4.550 0.005 0.000 0.352 199 Y C 0.229 176.044 175.900 -0.142 0.000 1.004 199 Y CA -1.759 56.235 58.100 -0.176 0.000 1.278 199 Y CB -0.653 37.630 38.460 -0.295 0.000 1.136 199 Y HN -0.040 nan 8.280 nan 0.000 0.528 200 A N 6.097 128.978 122.820 0.101 0.000 2.520 200 A HA 0.069 4.391 4.320 0.004 0.000 0.235 200 A C -0.448 177.160 177.584 0.041 0.000 1.065 200 A CA -0.233 51.840 52.037 0.060 0.000 0.764 200 A CB 0.049 19.022 19.000 -0.044 0.000 1.002 200 A HN 0.865 nan 8.150 nan 0.000 0.502 201 W N 0.770 122.093 121.300 0.038 0.000 2.251 201 W HA 0.474 5.137 4.660 0.005 0.000 0.329 201 W C 0.942 177.168 176.519 -0.490 0.000 1.234 201 W CA 0.690 57.863 57.345 -0.288 0.000 1.228 201 W CB 0.973 30.111 29.460 -0.536 0.000 1.135 201 W HN 0.935 nan 8.180 nan 0.000 0.576 202 G N 1.245 109.826 108.800 -0.365 0.000 2.476 202 G HA2 0.480 4.443 3.960 0.004 0.000 0.286 202 G HA3 0.480 4.443 3.960 0.004 0.000 0.286 202 G C -2.117 172.351 174.900 -0.719 0.000 1.177 202 G CA -0.493 44.120 45.100 -0.813 0.000 0.870 202 G HN 0.411 nan 8.290 nan 0.000 0.528 203 Y N -0.177 120.033 120.300 -0.150 0.000 2.338 203 Y HA 0.538 5.090 4.550 0.004 0.000 0.333 203 Y C 0.451 176.344 175.900 -0.012 0.000 0.968 203 Y CA -0.792 57.279 58.100 -0.049 0.000 1.123 203 Y CB 2.165 40.603 38.460 -0.036 0.000 1.165 203 Y HN 0.485 nan 8.280 nan 0.000 0.452 204 R N 2.895 123.455 120.500 0.099 0.000 2.483 204 R HA 0.281 4.623 4.340 0.004 0.000 0.303 204 R C -0.754 175.589 176.300 0.072 0.000 0.987 204 R CA -0.395 55.754 56.100 0.082 0.000 0.881 204 R CB 0.799 31.134 30.300 0.059 0.000 1.177 204 R HN 0.737 nan 8.270 nan 0.000 0.451 205 E N 2.662 122.903 120.200 0.069 0.000 2.360 205 E HA -0.227 4.125 4.350 0.004 0.000 0.238 205 E C 0.555 177.185 176.600 0.050 0.000 1.186 205 E CA 1.436 57.865 56.400 0.048 0.000 0.719 205 E CB -1.502 28.218 29.700 0.033 0.000 1.236 205 E HN 1.180 nan 8.360 nan 0.000 0.386 206 G N -0.224 108.623 108.800 0.079 0.000 2.184 206 G HA2 -0.399 3.563 3.960 0.004 0.000 0.264 206 G HA3 -0.399 3.563 3.960 0.004 0.000 0.264 206 G C 0.260 175.236 174.900 0.127 0.000 0.975 206 G CA 0.979 46.125 45.100 0.077 0.000 0.642 206 G HN 0.456 nan 8.290 nan 0.000 0.536 207 K N 0.587 121.054 120.400 0.112 0.000 2.182 207 K HA 0.759 5.081 4.320 0.004 0.000 0.262 207 K C 0.492 177.057 176.600 -0.059 0.000 0.957 207 K CA -0.185 56.121 56.287 0.032 0.000 0.842 207 K CB 1.274 33.763 32.500 -0.017 0.000 1.099 207 K HN 0.645 nan 8.250 nan 0.000 0.438 208 A N 3.425 126.104 122.820 -0.236 0.000 2.451 208 A HA 0.392 4.715 4.320 0.004 0.000 0.266 208 A C -0.313 177.085 177.584 -0.311 0.000 1.119 208 A CA -0.309 51.381 52.037 -0.578 0.000 0.786 208 A CB -0.251 18.231 19.000 -0.863 0.000 1.061 208 A HN 0.634 nan 8.150 nan 0.000 0.503 209 V N 1.156 120.994 119.914 -0.125 0.000 2.925 209 V HA 0.714 4.837 4.120 0.004 0.000 0.311 209 V C -0.710 175.471 176.094 0.145 0.000 1.104 209 V CA -0.832 61.509 62.300 0.067 0.000 0.954 209 V CB 1.276 33.129 31.823 0.050 0.000 1.022 209 V HN 0.951 nan 8.190 nan 0.000 0.427 210 H N 0.807 120.011 119.070 0.224 0.000 2.731 210 H HA 0.685 5.244 4.556 0.005 0.000 0.368 210 H C -0.468 174.956 175.328 0.160 0.000 1.168 210 H CA -0.981 55.137 56.048 0.116 0.000 1.181 210 H CB 2.279 31.970 29.762 -0.120 0.000 1.743 210 H HN 0.791 nan 8.280 nan 0.000 0.547 211 V N 2.204 122.313 119.914 0.325 0.000 2.673 211 V HA -0.020 4.102 4.120 0.004 0.000 0.303 211 V C -0.116 176.101 176.094 0.205 0.000 1.046 211 V CA 0.448 62.894 62.300 0.243 0.000 1.126 211 V CB 0.726 32.696 31.823 0.246 0.000 0.934 211 V HN 0.733 nan 8.190 nan 0.000 0.487 212 S N 7.339 123.144 115.700 0.175 0.000 2.586 212 S HA 0.473 4.945 4.470 0.004 0.000 0.274 212 S C -2.281 172.409 174.600 0.149 0.000 1.281 212 S CA -0.697 57.587 58.200 0.140 0.000 1.035 212 S CB 1.152 64.415 63.200 0.106 0.000 0.962 212 S HN 0.827 nan 8.310 nan 0.000 0.512 213 P HA 0.364 nan 4.420 nan 0.000 0.266 213 P C -0.228 177.125 177.300 0.088 0.000 1.195 213 P CA -0.019 63.125 63.100 0.073 0.000 0.768 213 P CB 0.357 32.080 31.700 0.038 0.000 0.838 214 G N 0.071 108.918 108.800 0.079 0.000 2.690 214 G HA2 0.478 4.441 3.960 0.004 0.000 0.291 214 G HA3 0.478 4.441 3.960 0.004 0.000 0.291 214 G C 0.588 175.484 174.900 -0.007 0.000 1.403 214 G CA -0.144 45.002 45.100 0.078 0.000 0.864 214 G HN 0.428 nan 8.290 nan 0.000 0.480 215 A N -0.026 122.781 122.820 -0.023 0.000 1.881 215 A HA -0.074 4.248 4.320 0.004 0.000 0.219 215 A C 1.662 179.189 177.584 -0.096 0.000 1.215 215 A CA 1.695 53.700 52.037 -0.054 0.000 0.648 215 A CB -0.595 18.369 19.000 -0.059 0.000 0.832 215 A HN 0.674 nan 8.150 nan 0.000 0.455 216 L N 0.336 121.493 121.223 -0.109 0.000 3.094 216 L HA 0.145 4.488 4.340 0.004 0.000 0.254 216 L C 0.893 177.546 176.870 -0.362 0.000 1.298 216 L CA 0.153 54.874 54.840 -0.198 0.000 1.050 216 L CB 0.333 42.322 42.059 -0.116 0.000 1.420 216 L HN 0.495 nan 8.230 nan 0.000 0.548 217 D N 0.907 121.036 120.400 -0.451 0.000 2.117 217 D HA -0.235 4.407 4.640 0.004 0.000 0.197 217 D C 2.022 177.922 176.300 -0.667 0.000 0.987 217 D CA 1.482 54.927 54.000 -0.924 0.000 0.829 217 D CB 0.051 40.472 40.800 -0.632 0.000 0.961 217 D HN 0.230 nan 8.370 nan 0.000 0.460 218 A N 0.620 123.196 122.820 -0.406 0.000 1.940 218 A HA -0.210 4.113 4.320 0.004 0.000 0.219 218 A C 2.088 179.471 177.584 -0.334 0.000 1.176 218 A CA 2.146 54.020 52.037 -0.272 0.000 0.631 218 A CB -0.477 18.421 19.000 -0.171 0.000 0.814 218 A HN 0.244 nan 8.150 nan 0.000 0.446 219 K N -0.841 119.210 120.400 -0.582 0.000 2.262 219 K HA 0.339 4.661 4.320 0.004 0.000 0.200 219 K C 1.837 178.322 176.600 -0.192 0.000 1.049 219 K CA 1.002 56.940 56.287 -0.582 0.000 0.979 219 K CB -0.056 32.008 32.500 -0.726 0.000 0.773 219 K HN 0.394 nan 8.250 nan 0.000 0.474 220 A N -0.403 122.290 122.820 -0.212 0.000 2.055 220 A HA 0.118 4.440 4.320 0.004 0.000 0.205 220 A C 0.792 178.454 177.584 0.129 0.000 1.235 220 A CA 0.442 52.475 52.037 -0.007 0.000 0.822 220 A CB -0.008 19.047 19.000 0.093 0.000 0.903 220 A HN 0.416 nan 8.150 nan 0.000 0.473 221 Y N -4.556 115.758 120.300 0.023 0.000 3.091 221 Y HA 0.436 4.989 4.550 0.005 0.000 0.284 221 Y C 0.852 176.768 175.900 0.027 0.000 1.048 221 Y CA -0.357 57.770 58.100 0.046 0.000 1.290 221 Y CB -0.403 38.089 38.460 0.054 0.000 1.331 221 Y HN 0.002 nan 8.280 nan 0.000 0.597 222 G N 0.860 109.578 108.800 -0.138 0.000 3.337 222 G HA2 0.385 4.348 3.960 0.004 0.000 0.246 222 G HA3 0.385 4.348 3.960 0.004 0.000 0.246 222 G C -0.278 174.581 174.900 -0.067 0.000 1.131 222 G CA 0.058 45.093 45.100 -0.107 0.000 0.773 222 G HN 0.103 nan 8.290 nan 0.000 0.544 223 V N 0.564 120.447 119.914 -0.051 0.000 2.607 223 V HA 0.413 4.536 4.120 0.004 0.000 0.289 223 V C -0.239 175.765 176.094 -0.150 0.000 1.053 223 V CA -0.374 61.851 62.300 -0.125 0.000 0.996 223 V CB 1.449 33.138 31.823 -0.223 0.000 0.995 223 V HN 0.158 nan 8.190 nan 0.000 0.476 224 K N 2.371 122.647 120.400 -0.207 0.000 2.324 224 K HA 0.787 5.109 4.320 0.004 0.000 0.253 224 K C -0.576 175.903 176.600 -0.201 0.000 0.932 224 K CA -0.196 55.965 56.287 -0.211 0.000 0.799 224 K CB 2.046 34.328 32.500 -0.364 0.000 1.154 224 K HN 0.692 nan 8.250 nan 0.000 0.425 225 S N 0.126 115.768 115.700 -0.096 0.000 2.625 225 S HA 0.607 5.079 4.470 0.004 0.000 0.271 225 S C -1.165 173.484 174.600 0.081 0.000 1.161 225 S CA -0.724 57.413 58.200 -0.105 0.000 0.820 225 S CB 1.043 64.146 63.200 -0.162 0.000 1.137 225 S HN 0.681 nan 8.310 nan 0.000 0.470 226 T N 0.230 114.816 114.554 0.054 0.000 2.912 226 T HA 0.514 4.867 4.350 0.004 0.000 0.280 226 T C 1.255 176.032 174.700 0.129 0.000 0.989 226 T CA -0.541 61.637 62.100 0.130 0.000 0.995 226 T CB 0.762 69.644 68.868 0.022 0.000 1.077 226 T HN 0.421 nan 8.240 nan 0.000 0.531 227 I N 0.757 121.414 120.570 0.145 0.000 2.361 227 I HA -0.051 4.122 4.170 0.004 0.000 0.251 227 I C 2.354 178.533 176.117 0.103 0.000 1.133 227 I CA 1.445 62.827 61.300 0.137 0.000 1.413 227 I CB -0.583 37.518 38.000 0.168 0.000 1.073 227 I HN 0.809 nan 8.210 nan 0.000 0.424 228 E N -0.111 120.038 120.200 -0.085 0.000 2.072 228 E HA -0.216 4.137 4.350 0.004 0.000 0.191 228 E C 1.645 178.283 176.600 0.064 0.000 0.985 228 E CA 1.396 57.736 56.400 -0.101 0.000 0.801 228 E CB -0.168 29.359 29.700 -0.289 0.000 0.750 228 E HN 0.472 nan 8.360 nan 0.000 0.452 229 D N 0.106 120.525 120.400 0.032 0.000 2.178 229 D HA -0.097 4.546 4.640 0.004 0.000 0.202 229 D C 1.806 178.200 176.300 0.155 0.000 0.974 229 D CA 0.845 54.873 54.000 0.047 0.000 0.841 229 D CB 0.032 40.788 40.800 -0.075 0.000 0.953 229 D HN 0.068 nan 8.370 nan 0.000 0.478 230 M N 0.183 119.892 119.600 0.181 0.000 2.254 230 M HA 0.042 4.524 4.480 0.004 0.000 0.265 230 M C 2.190 178.661 176.300 0.286 0.000 1.066 230 M CA 0.555 56.027 55.300 0.287 0.000 1.123 230 M CB -0.985 31.769 32.600 0.256 0.000 1.388 230 M HN -0.031 nan 8.290 nan 0.000 0.425 231 A N 0.239 123.204 122.820 0.242 0.000 1.902 231 A HA -0.157 4.166 4.320 0.004 0.000 0.217 231 A C 2.382 180.043 177.584 0.129 0.000 1.181 231 A CA 1.400 53.552 52.037 0.191 0.000 0.623 231 A CB -0.561 18.601 19.000 0.271 0.000 0.818 231 A HN 0.422 nan 8.150 nan 0.000 0.443 232 R N -1.675 118.921 120.500 0.160 0.000 2.096 232 R HA -0.161 4.182 4.340 0.004 0.000 0.235 232 R C 2.168 178.573 176.300 0.175 0.000 1.127 232 R CA 1.338 57.514 56.100 0.126 0.000 0.968 232 R CB -0.384 29.993 30.300 0.129 0.000 0.861 232 R HN 0.872 nan 8.270 nan 0.000 0.440 233 W N 1.072 122.395 121.300 0.038 0.000 2.335 233 W HA -0.228 4.434 4.660 0.002 0.000 0.311 233 W C 1.579 178.043 176.519 -0.092 0.000 1.213 233 W CA 1.242 58.604 57.345 0.029 0.000 1.274 233 W CB -0.044 29.486 29.460 0.117 0.000 1.148 233 W HN -0.113 nan 8.180 nan 0.000 0.498 234 V N 1.404 121.260 119.914 -0.096 0.000 2.295 234 V HA -0.358 3.765 4.120 0.004 0.000 0.246 234 V C 2.495 178.269 176.094 -0.533 0.000 1.049 234 V CA 2.253 64.294 62.300 -0.431 0.000 1.024 234 V CB -1.112 30.585 31.823 -0.209 0.000 0.648 234 V HN 0.253 nan 8.190 nan 0.000 0.447 235 Q N -0.206 119.425 119.800 -0.280 0.000 2.096 235 Q HA -0.199 4.143 4.340 0.004 0.000 0.204 235 Q C 2.482 178.303 176.000 -0.299 0.000 0.982 235 Q CA 2.004 57.654 55.803 -0.255 0.000 0.850 235 Q CB -0.354 28.303 28.738 -0.136 0.000 0.901 235 Q HN 0.620 nan 8.270 nan 0.000 0.422 236 S N 1.041 116.575 115.700 -0.276 0.000 2.383 236 S HA -0.071 4.402 4.470 0.004 0.000 0.227 236 S C 1.571 175.914 174.600 -0.429 0.000 1.026 236 S CA 0.849 58.891 58.200 -0.263 0.000 0.981 236 S CB -0.143 62.976 63.200 -0.136 0.000 0.818 236 S HN 0.378 nan 8.310 nan 0.000 0.472 237 N N 1.061 119.331 118.700 -0.716 0.000 2.409 237 N HA 0.126 4.868 4.740 0.004 0.000 0.179 237 N C 1.553 176.564 175.510 -0.831 0.000 1.032 237 N CA 0.493 53.022 53.050 -0.868 0.000 0.898 237 N CB -0.113 37.599 38.487 -1.293 0.000 0.971 237 N HN 0.332 nan 8.380 nan 0.000 0.441 238 L N 0.519 121.250 121.223 -0.820 0.000 2.109 238 L HA -0.028 4.315 4.340 0.004 0.000 0.207 238 L C 0.586 177.276 176.870 -0.299 0.000 1.086 238 L CA 1.054 55.583 54.840 -0.518 0.000 0.760 238 L CB 0.132 41.930 42.059 -0.435 0.000 0.910 238 L HN -0.103 nan 8.230 nan 0.000 0.437 239 K N -0.426 119.808 120.400 -0.276 0.000 2.954 239 K HA 0.241 4.563 4.320 0.004 0.000 0.171 239 K C -1.982 174.524 176.600 -0.157 0.000 1.079 239 K CA -1.309 54.869 56.287 -0.182 0.000 0.908 239 K CB 0.968 33.377 32.500 -0.152 0.000 1.142 239 K HN -0.055 nan 8.250 nan 0.000 0.613 240 P HA -0.095 nan 4.420 nan 0.000 0.219 240 P C 1.071 178.324 177.300 -0.078 0.000 1.150 240 P CA 0.483 63.511 63.100 -0.119 0.000 0.814 240 P CB 0.367 32.001 31.700 -0.110 0.000 0.787 241 L N 0.184 121.363 121.223 -0.073 0.000 2.622 241 L HA -0.008 4.334 4.340 0.004 0.000 0.233 241 L C 1.331 178.171 176.870 -0.050 0.000 1.156 241 L CA 1.534 56.342 54.840 -0.053 0.000 0.866 241 L CB -1.542 40.487 42.059 -0.050 0.000 0.980 241 L HN -0.086 nan 8.230 nan 0.000 0.448 242 D N -1.055 119.309 120.400 -0.060 0.000 2.349 242 D HA 0.174 4.816 4.640 0.004 0.000 0.214 242 D C 0.867 177.142 176.300 -0.042 0.000 1.063 242 D CA 0.160 54.129 54.000 -0.052 0.000 0.847 242 D CB 0.702 41.464 40.800 -0.063 0.000 0.933 242 D HN 0.209 nan 8.370 nan 0.000 0.513 243 I N 1.746 122.292 120.570 -0.040 0.000 2.496 243 I HA -0.005 4.167 4.170 0.004 0.000 0.285 243 I C 1.452 177.559 176.117 -0.016 0.000 1.080 243 I CA -0.337 60.950 61.300 -0.023 0.000 1.404 243 I CB 0.861 38.851 38.000 -0.017 0.000 1.403 243 I HN -0.244 nan 8.210 nan 0.000 0.539 244 N N 3.669 122.363 118.700 -0.010 0.000 2.216 244 N HA -0.083 4.660 4.740 0.004 0.000 0.183 244 N C 0.099 175.606 175.510 -0.006 0.000 1.017 244 N CA 0.845 53.889 53.050 -0.009 0.000 0.861 244 N CB -0.079 38.403 38.487 -0.008 0.000 0.986 244 N HN 0.543 nan 8.380 nan 0.000 0.428 245 E N 1.183 121.383 120.200 -0.001 0.000 2.220 245 E HA 0.082 4.435 4.350 0.004 0.000 0.272 245 E C 0.776 177.377 176.600 0.001 0.000 1.099 245 E CA 0.061 56.462 56.400 0.001 0.000 0.907 245 E CB 0.813 30.516 29.700 0.005 0.000 1.022 245 E HN 0.135 nan 8.360 nan 0.000 0.428 246 K N 1.312 121.711 120.400 -0.001 0.000 2.057 246 K HA -0.156 4.166 4.320 0.004 0.000 0.207 246 K C 1.919 178.521 176.600 0.004 0.000 1.049 246 K CA 1.809 58.096 56.287 -0.001 0.000 0.931 246 K CB -0.103 32.395 32.500 -0.003 0.000 0.714 246 K HN 0.601 nan 8.250 nan 0.000 0.440 247 T N -0.018 114.539 114.554 0.006 0.000 2.904 247 T HA -0.086 4.267 4.350 0.004 0.000 0.267 247 T C 1.836 176.549 174.700 0.021 0.000 1.059 247 T CA 0.598 62.705 62.100 0.011 0.000 1.137 247 T CB -0.143 68.728 68.868 0.005 0.000 0.879 247 T HN 0.015 nan 8.240 nan 0.000 0.467 248 L N 1.271 122.507 121.223 0.022 0.000 2.072 248 L HA 0.100 4.443 4.340 0.004 0.000 0.205 248 L C 2.814 179.706 176.870 0.038 0.000 1.079 248 L CA 1.750 56.615 54.840 0.041 0.000 0.752 248 L CB -1.059 41.028 42.059 0.047 0.000 0.906 248 L HN 0.391 nan 8.230 nan 0.000 0.436 249 Q N -1.169 118.641 119.800 0.017 0.000 2.077 249 Q HA -0.276 4.067 4.340 0.004 0.000 0.206 249 Q C 2.028 178.031 176.000 0.006 0.000 0.989 249 Q CA 2.048 57.851 55.803 -0.001 0.000 0.853 249 Q CB -0.079 28.654 28.738 -0.009 0.000 0.907 249 Q HN 0.536 nan 8.270 nan 0.000 0.418 250 Q N -0.562 119.247 119.800 0.016 0.000 2.123 250 Q HA -0.053 4.289 4.340 0.004 0.000 0.199 250 Q C 2.081 178.110 176.000 0.048 0.000 0.966 250 Q CA 1.402 57.219 55.803 0.024 0.000 0.845 250 Q CB -0.641 28.111 28.738 0.023 0.000 0.907 250 Q HN 0.569 nan 8.270 nan 0.000 0.439 251 G N 1.011 109.847 108.800 0.061 0.000 2.440 251 G HA2 -0.217 3.746 3.960 0.004 0.000 0.218 251 G HA3 -0.217 3.746 3.960 0.004 0.000 0.218 251 G C 1.589 176.560 174.900 0.118 0.000 1.154 251 G CA 0.643 45.800 45.100 0.095 0.000 0.767 251 G HN 0.311 nan 8.290 nan 0.000 0.552 252 I N 0.081 120.702 120.570 0.085 0.000 2.179 252 I HA -0.191 3.982 4.170 0.004 0.000 0.242 252 I C 3.039 179.191 176.117 0.059 0.000 1.088 252 I CA 0.983 62.323 61.300 0.066 0.000 1.357 252 I CB -0.184 37.796 38.000 -0.034 0.000 1.051 252 I HN 0.120 nan 8.210 nan 0.000 0.409 253 Q N 0.490 120.307 119.800 0.029 0.000 2.096 253 Q HA -0.177 4.166 4.340 0.004 0.000 0.204 253 Q C 2.395 178.429 176.000 0.057 0.000 0.982 253 Q CA 1.602 57.415 55.803 0.017 0.000 0.850 253 Q CB -0.381 28.356 28.738 -0.002 0.000 0.901 253 Q HN 0.557 nan 8.270 nan 0.000 0.422 254 L N -0.180 121.102 121.223 0.099 0.000 2.141 254 L HA -0.114 4.228 4.340 0.004 0.000 0.209 254 L C 2.344 179.367 176.870 0.256 0.000 1.094 254 L CA 0.905 55.840 54.840 0.159 0.000 0.763 254 L CB -0.537 41.625 42.059 0.171 0.000 0.908 254 L HN 0.090 nan 8.230 nan 0.000 0.437 255 A N -0.752 122.220 122.820 0.254 0.000 2.066 255 A HA -0.159 4.163 4.320 0.004 0.000 0.218 255 A C 2.035 179.853 177.584 0.390 0.000 1.157 255 A CA 1.060 53.304 52.037 0.346 0.000 0.670 255 A CB -0.220 19.017 19.000 0.396 0.000 0.804 255 A HN 0.488 nan 8.150 nan 0.000 0.453 256 Q N 0.035 119.979 119.800 0.240 0.000 2.280 256 Q HA 0.190 4.532 4.340 0.004 0.000 0.201 256 Q C -0.158 175.871 176.000 0.049 0.000 0.890 256 Q CA -0.319 55.564 55.803 0.133 0.000 0.947 256 Q CB 0.431 29.167 28.738 -0.003 0.000 1.081 256 Q HN 0.484 nan 8.270 nan 0.000 0.502 257 S N 0.997 116.713 115.700 0.026 0.000 2.585 257 S HA 0.228 4.700 4.470 0.004 0.000 0.273 257 S C 0.043 174.465 174.600 -0.297 0.000 1.339 257 S CA -0.202 57.864 58.200 -0.223 0.000 1.028 257 S CB 0.573 63.515 63.200 -0.430 0.000 0.906 257 S HN 0.208 nan 8.310 nan 0.000 0.528 258 R N 1.478 121.765 120.500 -0.355 0.000 2.198 258 R HA 0.276 4.619 4.340 0.004 0.000 0.339 258 R C -0.370 175.742 176.300 -0.313 0.000 1.020 258 R CA -0.069 55.921 56.100 -0.182 0.000 0.864 258 R CB 0.301 30.470 30.300 -0.220 0.000 1.105 258 R HN 0.670 nan 8.270 nan 0.000 0.463 259 Y N 0.477 120.780 120.300 0.006 0.000 2.479 259 Y HA 0.195 4.747 4.550 0.003 0.000 0.283 259 Y C 0.016 175.599 175.900 -0.528 0.000 1.109 259 Y CA 0.212 58.144 58.100 -0.280 0.000 1.239 259 Y CB 0.563 38.875 38.460 -0.246 0.000 1.108 259 Y HN 0.449 nan 8.280 nan 0.000 0.548 260 W N -0.154 121.326 121.300 0.300 0.000 3.127 260 W HA 0.536 5.198 4.660 0.003 0.000 0.330 260 W C -0.915 175.730 176.519 0.211 0.000 1.187 260 W CA -0.984 56.495 57.345 0.223 0.000 1.198 260 W CB 1.128 30.702 29.460 0.191 0.000 1.408 260 W HN -0.450 nan 8.180 nan 0.000 0.529 261 Q N 1.117 121.134 119.800 0.362 0.000 2.337 261 Q HA 0.689 5.032 4.340 0.004 0.000 0.266 261 Q C -1.211 174.824 176.000 0.058 0.000 1.023 261 Q CA -0.359 55.494 55.803 0.082 0.000 0.829 261 Q CB 2.176 30.906 28.738 -0.013 0.000 1.306 261 Q HN 0.438 nan 8.270 nan 0.000 0.449 262 T N 3.164 117.695 114.554 -0.039 0.000 3.008 262 T HA 0.517 4.870 4.350 0.004 0.000 0.328 262 T C 0.147 174.800 174.700 -0.078 0.000 1.020 262 T CA 0.565 62.651 62.100 -0.023 0.000 1.043 262 T CB 0.706 69.590 68.868 0.026 0.000 1.010 262 T HN 0.999 nan 8.240 nan 0.000 0.466 263 G N 4.329 113.082 108.800 -0.079 0.000 2.629 263 G HA2 -0.288 3.675 3.960 0.004 0.000 0.313 263 G HA3 -0.288 3.675 3.960 0.004 0.000 0.313 263 G C 0.499 175.311 174.900 -0.147 0.000 1.217 263 G CA 0.698 45.745 45.100 -0.089 0.000 0.994 263 G HN 0.628 nan 8.290 nan 0.000 0.549 264 D N 0.918 121.239 120.400 -0.132 0.000 2.339 264 D HA 0.182 4.825 4.640 0.004 0.000 0.217 264 D C 1.183 177.352 176.300 -0.218 0.000 1.050 264 D CA 0.289 54.198 54.000 -0.152 0.000 0.856 264 D CB 0.190 40.942 40.800 -0.080 0.000 0.922 264 D HN 0.319 nan 8.370 nan 0.000 0.518 265 M N 0.622 120.090 119.600 -0.220 0.000 2.472 265 M HA 0.279 4.762 4.480 0.004 0.000 0.331 265 M C -1.542 174.603 176.300 -0.260 0.000 1.170 265 M CA -0.510 54.729 55.300 -0.102 0.000 1.009 265 M CB 1.448 34.092 32.600 0.073 0.000 1.672 265 M HN -0.222 nan 8.290 nan 0.000 0.453 266 Y N 1.679 122.094 120.300 0.191 0.000 2.393 266 Y HA 0.385 4.938 4.550 0.004 0.000 0.341 266 Y C -0.227 175.840 175.900 0.278 0.000 0.988 266 Y CA -0.722 57.505 58.100 0.212 0.000 1.078 266 Y CB 1.506 40.056 38.460 0.151 0.000 1.203 266 Y HN 0.564 nan 8.280 nan 0.000 0.453 267 Q N 1.952 122.041 119.800 0.483 0.000 2.296 267 Q HA 0.549 4.892 4.340 0.004 0.000 0.257 267 Q C 0.017 176.326 176.000 0.515 0.000 0.942 267 Q CA -0.168 55.922 55.803 0.479 0.000 0.939 267 Q CB 1.144 30.183 28.738 0.503 0.000 1.198 267 Q HN 0.899 nan 8.270 nan 0.000 0.429 268 G N 2.757 111.831 108.800 0.457 0.000 2.736 268 G HA2 0.483 4.445 3.960 0.004 0.000 0.229 268 G HA3 0.483 4.445 3.960 0.004 0.000 0.229 268 G C -0.916 174.163 174.900 0.298 0.000 1.380 268 G CA -0.852 44.542 45.100 0.490 0.000 1.040 268 G HN 0.606 nan 8.290 nan 0.000 0.568 269 L N 1.217 122.588 121.223 0.247 0.000 2.282 269 L HA 0.444 4.786 4.340 0.004 0.000 0.287 269 L C 1.403 178.326 176.870 0.089 0.000 1.075 269 L CA 0.462 55.317 54.840 0.024 0.000 0.839 269 L CB 0.324 42.384 42.059 0.001 0.000 1.219 269 L HN 1.046 nan 8.230 nan 0.000 0.434 270 G N 2.095 110.921 108.800 0.042 0.000 3.909 270 G HA2 -0.302 3.661 3.960 0.004 0.000 0.218 270 G HA3 -0.302 3.661 3.960 0.004 0.000 0.218 270 G C 0.023 174.972 174.900 0.082 0.000 1.404 270 G CA -0.196 44.920 45.100 0.028 0.000 0.905 270 G HN 0.518 nan 8.290 nan 0.000 0.589 271 W N 2.361 123.789 121.300 0.214 0.000 2.148 271 W HA 0.549 5.211 4.660 0.003 0.000 0.347 271 W C 0.853 177.515 176.519 0.238 0.000 1.288 271 W CA -0.035 57.430 57.345 0.199 0.000 1.252 271 W CB 0.350 29.901 29.460 0.151 0.000 1.156 271 W HN 0.349 nan 8.180 nan 0.000 0.580 272 E N 1.471 122.015 120.200 0.573 0.000 2.238 272 E HA 0.539 4.892 4.350 0.004 0.000 0.267 272 E C -0.870 176.036 176.600 0.509 0.000 0.887 272 E CA -1.154 55.551 56.400 0.508 0.000 0.769 272 E CB 1.747 31.731 29.700 0.472 0.000 1.187 272 E HN 0.158 nan 8.360 nan 0.000 0.416 273 M N 1.977 121.829 119.600 0.421 0.000 2.518 273 M HA 0.468 4.950 4.480 0.004 0.000 0.300 273 M C -1.493 175.040 176.300 0.388 0.000 1.175 273 M CA -0.407 55.085 55.300 0.319 0.000 0.890 273 M CB 1.678 34.401 32.600 0.205 0.000 1.710 273 M HN 0.300 nan 8.290 nan 0.000 0.453 274 L N 0.726 122.141 121.223 0.321 0.000 2.354 274 L HA 0.549 4.891 4.340 0.004 0.000 0.264 274 L C -0.630 176.428 176.870 0.314 0.000 1.008 274 L CA -0.686 54.349 54.840 0.324 0.000 0.819 274 L CB 1.718 43.871 42.059 0.156 0.000 1.339 274 L HN 0.559 nan 8.230 nan 0.000 0.420 275 D N 1.000 121.583 120.400 0.305 0.000 2.455 275 D HA -0.051 4.591 4.640 0.004 0.000 0.241 275 D C -0.852 175.604 176.300 0.260 0.000 1.138 275 D CA 0.284 54.419 54.000 0.224 0.000 0.877 275 D CB 1.058 41.959 40.800 0.168 0.000 1.187 275 D HN 0.377 nan 8.370 nan 0.000 0.451 276 W N 4.479 125.836 121.300 0.095 0.000 2.417 276 W HA 0.266 4.928 4.660 0.004 0.000 0.317 276 W C -2.356 174.210 176.519 0.078 0.000 1.121 276 W CA -1.873 55.541 57.345 0.115 0.000 1.208 276 W CB 1.291 30.829 29.460 0.130 0.000 1.253 276 W HN 0.216 nan 8.180 nan 0.000 0.533 277 P HA 0.174 nan 4.420 nan 0.000 0.278 277 P C -0.645 176.344 177.300 -0.517 0.000 1.238 277 P CA -0.064 62.296 63.100 -1.234 0.000 0.794 277 P CB 1.601 32.725 31.700 -0.961 0.000 0.955 278 V N -0.581 119.064 119.914 -0.447 0.000 2.581 278 V HA 0.519 4.641 4.120 0.004 0.000 0.303 278 V C 0.049 175.983 176.094 -0.268 0.000 1.041 278 V CA -1.109 61.077 62.300 -0.191 0.000 0.907 278 V CB 1.499 33.267 31.823 -0.092 0.000 0.994 278 V HN 0.481 nan 8.190 nan 0.000 0.442 279 N N 4.718 123.249 118.700 -0.282 0.000 2.452 279 N HA 0.332 5.074 4.740 0.004 0.000 0.266 279 N C -1.633 173.557 175.510 -0.533 0.000 1.175 279 N CA -1.924 50.911 53.050 -0.358 0.000 0.945 279 N CB 1.417 39.752 38.487 -0.252 0.000 1.063 279 N HN 0.454 nan 8.380 nan 0.000 0.472 280 P HA -0.121 nan 4.420 nan 0.000 0.216 280 P C 0.191 177.168 177.300 -0.539 0.000 1.150 280 P CA 1.285 63.774 63.100 -1.019 0.000 0.843 280 P CB 0.288 31.155 31.700 -1.389 0.000 0.787 281 D N -1.397 118.760 120.400 -0.404 0.000 2.317 281 D HA -0.055 4.588 4.640 0.004 0.000 0.211 281 D C 1.911 178.087 176.300 -0.207 0.000 0.966 281 D CA 0.882 54.728 54.000 -0.256 0.000 0.876 281 D CB -0.350 40.328 40.800 -0.205 0.000 0.927 281 D HN 0.189 nan 8.370 nan 0.000 0.519 282 S N 0.559 116.118 115.700 -0.236 0.000 2.439 282 S HA -0.017 4.456 4.470 0.004 0.000 0.224 282 S C 2.114 176.620 174.600 -0.157 0.000 1.029 282 S CA -0.043 58.052 58.200 -0.175 0.000 0.946 282 S CB -0.092 63.005 63.200 -0.171 0.000 0.797 282 S HN 0.279 nan 8.310 nan 0.000 0.504 283 I N 1.446 121.878 120.570 -0.230 0.000 2.493 283 I HA 0.132 4.304 4.170 0.004 0.000 0.254 283 I C 1.007 177.109 176.117 -0.025 0.000 1.160 283 I CA 0.526 61.723 61.300 -0.173 0.000 1.445 283 I CB -1.328 36.441 38.000 -0.385 0.000 1.086 283 I HN 0.522 nan 8.210 nan 0.000 0.433 292 A N 5.520 128.351 122.820 0.018 0.000 1.968 292 A HA 0.256 4.578 4.320 0.004 0.000 0.217 292 A C 0.559 178.171 177.584 0.047 0.000 1.169 292 A CA 1.316 53.371 52.037 0.030 0.000 0.638 292 A CB 0.228 19.245 19.000 0.029 0.000 0.812 292 A HN 0.617 nan 8.150 nan 0.000 0.446 293 L N -1.590 119.663 121.223 0.050 0.000 2.562 293 L HA 0.631 4.973 4.340 0.004 0.000 0.266 293 L C -1.386 175.525 176.870 0.069 0.000 0.949 293 L CA -0.540 54.345 54.840 0.075 0.000 0.879 293 L CB 1.929 44.039 42.059 0.086 0.000 1.278 293 L HN 0.053 nan 8.230 nan 0.000 0.404 294 A N 4.481 127.343 122.820 0.071 0.000 2.545 294 A HA 0.812 5.134 4.320 0.004 0.000 0.300 294 A C -0.256 177.362 177.584 0.057 0.000 1.252 294 A CA -0.068 51.996 52.037 0.046 0.000 0.753 294 A CB 1.061 20.067 19.000 0.009 0.000 1.144 294 A HN 0.874 nan 8.150 nan 0.000 0.457 295 A N 3.345 126.207 122.820 0.070 0.000 2.309 295 A HA 0.699 5.021 4.320 0.004 0.000 0.290 295 A C 0.161 177.682 177.584 -0.106 0.000 1.206 295 A CA -0.350 51.697 52.037 0.017 0.000 0.850 295 A CB 0.283 19.349 19.000 0.111 0.000 1.118 295 A HN 0.655 nan 8.150 nan 0.000 0.523 296 R N 2.683 123.088 120.500 -0.158 0.000 2.561 296 R HA 0.443 4.785 4.340 0.004 0.000 0.297 296 R C -3.151 173.018 176.300 -0.219 0.000 0.969 296 R CA -2.169 53.841 56.100 -0.150 0.000 0.879 296 R CB 1.657 31.913 30.300 -0.074 0.000 1.178 296 R HN 0.400 nan 8.270 nan 0.000 0.445 297 P HA 0.027 nan 4.420 nan 0.000 0.268 297 P C -0.355 176.886 177.300 -0.098 0.000 1.205 297 P CA -0.251 62.736 63.100 -0.188 0.000 0.771 297 P CB 0.668 32.286 31.700 -0.136 0.000 0.858 298 V N 0.092 119.962 119.914 -0.074 0.000 2.715 298 V HA 0.568 4.691 4.120 0.004 0.000 0.310 298 V C -0.239 175.974 176.094 0.198 0.000 1.054 298 V CA -1.131 61.208 62.300 0.064 0.000 0.928 298 V CB 1.960 33.796 31.823 0.021 0.000 1.007 298 V HN 0.329 nan 8.190 nan 0.000 0.437 299 K N 2.966 123.522 120.400 0.260 0.000 2.240 299 K HA 0.754 5.077 4.320 0.004 0.000 0.271 299 K C 0.129 176.952 176.600 0.372 0.000 1.018 299 K CA -0.265 56.176 56.287 0.257 0.000 0.874 299 K CB 1.318 33.907 32.500 0.148 0.000 1.098 299 K HN 1.181 nan 8.250 nan 0.000 0.458 300 A N 5.110 128.126 122.820 0.326 0.000 2.462 300 A HA 0.246 4.569 4.320 0.004 0.000 0.243 300 A C -0.083 177.456 177.584 -0.075 0.000 1.076 300 A CA -0.328 51.678 52.037 -0.052 0.000 0.773 300 A CB 0.104 19.006 19.000 -0.163 0.000 1.010 300 A HN 0.681 nan 8.150 nan 0.000 0.493 301 I N 2.956 123.410 120.570 -0.192 0.000 2.306 301 I HA 0.246 4.418 4.170 0.004 0.000 0.288 301 I C -0.038 175.979 176.117 -0.167 0.000 1.036 301 I CA 0.355 61.588 61.300 -0.113 0.000 1.221 301 I CB 0.325 38.276 38.000 -0.082 0.000 1.385 301 I HN 0.515 nan 8.210 nan 0.000 0.472 302 T N 7.505 121.997 114.554 -0.104 0.000 2.912 302 T HA 0.457 4.809 4.350 0.004 0.000 0.326 302 T C -1.647 173.014 174.700 -0.065 0.000 1.080 302 T CA -0.875 61.170 62.100 -0.091 0.000 1.000 302 T CB 1.376 70.211 68.868 -0.056 0.000 1.008 302 T HN 0.448 nan 8.240 nan 0.000 0.473 303 P HA 0.533 nan 4.420 nan 0.000 0.279 303 P C -3.013 174.198 177.300 -0.148 0.000 1.276 303 P CA -2.002 61.040 63.100 -0.097 0.000 0.801 303 P CB -0.043 31.614 31.700 -0.070 0.000 1.127 304 P HA 0.075 nan 4.420 nan 0.000 0.266 304 P C -0.347 176.786 177.300 -0.278 0.000 1.195 304 P CA 0.377 63.270 63.100 -0.346 0.000 0.768 304 P CB -0.027 31.307 31.700 -0.609 0.000 0.838 305 T N 5.419 119.807 114.554 -0.276 0.000 2.779 305 T HA 0.238 4.590 4.350 0.004 0.000 0.296 305 T C -2.108 172.454 174.700 -0.230 0.000 0.938 305 T CA -0.998 60.970 62.100 -0.221 0.000 1.119 305 T CB -0.156 68.576 68.868 -0.227 0.000 0.891 305 T HN 0.273 nan 8.240 nan 0.000 0.526 306 P HA 0.206 nan 4.420 nan 0.000 0.270 306 P C -0.465 176.760 177.300 -0.125 0.000 1.223 306 P CA -0.511 62.506 63.100 -0.138 0.000 0.785 306 P CB 0.316 31.960 31.700 -0.095 0.000 0.923 307 A N 2.061 124.823 122.820 -0.097 0.000 2.581 307 A HA 0.022 4.344 4.320 0.004 0.000 0.257 307 A C 0.153 177.683 177.584 -0.089 0.000 1.022 307 A CA 0.364 52.350 52.037 -0.085 0.000 0.812 307 A CB -0.942 18.020 19.000 -0.063 0.000 0.918 307 A HN 0.357 nan 8.150 nan 0.000 0.516 308 V N 5.966 125.820 119.914 -0.100 0.000 2.385 308 V HA 0.144 4.267 4.120 0.004 0.000 0.269 308 V C 1.551 177.607 176.094 -0.063 0.000 1.043 308 V CA -0.276 61.973 62.300 -0.085 0.000 0.906 308 V CB 0.921 32.681 31.823 -0.105 0.000 0.995 308 V HN 1.056 nan 8.190 nan 0.000 0.467 309 R N 3.497 123.966 120.500 -0.050 0.000 2.120 309 R HA -0.046 4.297 4.340 0.004 0.000 0.234 309 R C 1.410 177.694 176.300 -0.026 0.000 1.123 309 R CA 1.279 57.350 56.100 -0.048 0.000 0.975 309 R CB -0.041 30.231 30.300 -0.047 0.000 0.866 309 R HN 0.768 nan 8.270 nan 0.000 0.446 310 A N 1.352 124.184 122.820 0.021 0.000 3.051 310 A HA 0.203 4.526 4.320 0.004 0.000 0.257 310 A C -0.533 177.150 177.584 0.166 0.000 1.785 310 A CA 0.154 52.263 52.037 0.119 0.000 1.420 310 A CB 0.004 19.087 19.000 0.138 0.000 1.063 310 A HN 0.041 nan 8.150 nan 0.000 0.630 311 S N 0.136 115.893 115.700 0.095 0.000 2.570 311 S HA 0.500 4.973 4.470 0.004 0.000 0.286 311 S C -0.952 173.700 174.600 0.087 0.000 1.099 311 S CA -0.593 57.674 58.200 0.112 0.000 0.913 311 S CB 1.186 64.371 63.200 -0.026 0.000 1.085 311 S HN 0.656 nan 8.310 nan 0.000 0.480 312 W N 4.042 125.347 121.300 0.008 0.000 2.342 312 W HA 0.547 5.209 4.660 0.004 0.000 0.310 312 W C -1.776 174.579 176.519 -0.274 0.000 1.128 312 W CA -0.491 56.783 57.345 -0.119 0.000 1.322 312 W CB 0.501 30.006 29.460 0.074 0.000 1.251 312 W HN 0.341 nan 8.180 nan 0.000 0.439 313 V N 7.537 127.001 119.914 -0.750 0.000 2.459 313 V HA 0.429 4.552 4.120 0.004 0.000 0.295 313 V C -0.097 175.530 176.094 -0.777 0.000 1.029 313 V CA -0.423 61.391 62.300 -0.810 0.000 0.874 313 V CB 1.331 32.200 31.823 -1.592 0.000 0.985 313 V HN 0.652 nan 8.190 nan 0.000 0.438 314 H N 2.353 121.300 119.070 -0.205 0.000 2.981 314 H HA 0.899 5.458 4.556 0.004 0.000 0.327 314 H C -1.286 174.274 175.328 0.387 0.000 1.342 314 H CA -1.257 54.796 56.048 0.008 0.000 1.123 314 H CB 2.272 32.078 29.762 0.073 0.000 1.851 314 H HN 0.457 nan 8.280 nan 0.000 0.531 315 K N 1.257 121.758 120.400 0.168 0.000 2.561 315 K HA 0.266 4.589 4.320 0.004 0.000 0.254 315 K C -1.310 175.373 176.600 0.137 0.000 0.942 315 K CA -0.128 56.208 56.287 0.082 0.000 0.818 315 K CB 2.152 34.699 32.500 0.079 0.000 1.306 315 K HN 0.909 nan 8.250 nan 0.000 0.435 316 T N -0.069 114.590 114.554 0.175 0.000 2.922 316 T HA 0.816 5.168 4.350 0.004 0.000 0.285 316 T C 0.333 175.142 174.700 0.181 0.000 1.005 316 T CA -0.537 61.722 62.100 0.265 0.000 1.061 316 T CB 1.548 70.494 68.868 0.131 0.000 1.007 316 T HN 0.603 nan 8.240 nan 0.000 0.502 317 G N -0.349 108.563 108.800 0.188 0.000 2.701 317 G HA2 0.719 4.682 3.960 0.004 0.000 0.300 317 G HA3 0.719 4.682 3.960 0.004 0.000 0.300 317 G C -1.367 173.630 174.900 0.162 0.000 1.410 317 G CA -0.784 44.425 45.100 0.181 0.000 1.014 317 G HN 1.103 nan 8.290 nan 0.000 0.509 318 A N 1.163 124.076 122.820 0.155 0.000 2.486 318 A HA 0.963 5.285 4.320 0.004 0.000 0.300 318 A C 0.102 177.780 177.584 0.157 0.000 1.048 318 A CA -0.075 52.053 52.037 0.152 0.000 0.696 318 A CB 1.808 20.862 19.000 0.090 0.000 1.278 318 A HN 1.621 nan 8.150 nan 0.000 0.405 319 T N -1.638 113.048 114.554 0.219 0.000 2.773 319 T HA 0.633 4.985 4.350 0.004 0.000 0.278 319 T C 1.356 176.175 174.700 0.198 0.000 1.011 319 T CA 0.118 62.334 62.100 0.192 0.000 1.014 319 T CB 0.978 70.006 68.868 0.267 0.000 1.293 319 T HN 1.372 nan 8.240 nan 0.000 0.554 320 G N -0.159 108.742 108.800 0.168 0.000 2.469 320 G HA2 0.078 4.040 3.960 0.004 0.000 0.219 320 G HA3 0.078 4.040 3.960 0.004 0.000 0.219 320 G C 1.217 176.212 174.900 0.157 0.000 1.150 320 G CA 0.741 45.923 45.100 0.136 0.000 0.763 320 G HN 1.162 nan 8.290 nan 0.000 0.561 321 G N -1.458 107.481 108.800 0.233 0.000 3.192 321 G HA2 0.467 4.430 3.960 0.004 0.000 0.239 321 G HA3 0.467 4.430 3.960 0.004 0.000 0.239 321 G C -0.344 174.540 174.900 -0.027 0.000 1.084 321 G CA -0.449 44.703 45.100 0.087 0.000 0.784 321 G HN 0.209 nan 8.290 nan 0.000 0.540 322 F N -0.481 119.603 119.950 0.223 0.000 2.588 322 F HA 0.674 5.204 4.527 0.005 0.000 0.310 322 F C 0.269 176.206 175.800 0.229 0.000 1.082 322 F CA -1.124 57.045 58.000 0.282 0.000 0.929 322 F CB 2.476 41.667 39.000 0.318 0.000 1.254 322 F HN -0.000 nan 8.300 nan 0.000 0.455 323 G N 0.864 109.927 108.800 0.438 0.000 2.683 323 G HA2 0.558 4.521 3.960 0.004 0.000 0.299 323 G HA3 0.558 4.521 3.960 0.004 0.000 0.299 323 G C -1.431 173.632 174.900 0.271 0.000 1.432 323 G CA -0.724 44.519 45.100 0.238 0.000 0.978 323 G HN 0.724 nan 8.290 nan 0.000 0.513 324 S N 1.038 116.874 115.700 0.228 0.000 2.600 324 S HA 0.852 5.324 4.470 0.004 0.000 0.300 324 S C -1.406 173.381 174.600 0.312 0.000 1.087 324 S CA -0.972 57.381 58.200 0.254 0.000 0.965 324 S CB 2.411 65.757 63.200 0.243 0.000 1.089 324 S HN 0.905 nan 8.310 nan 0.000 0.496 325 Y N 0.286 120.684 120.300 0.163 0.000 2.482 325 Y HA 0.615 5.167 4.550 0.004 0.000 0.334 325 Y C -1.889 174.152 175.900 0.234 0.000 1.091 325 Y CA -0.870 57.342 58.100 0.186 0.000 1.027 325 Y CB 1.712 40.281 38.460 0.182 0.000 1.306 325 Y HN 0.767 nan 8.280 nan 0.000 0.446 326 V N 4.358 124.109 119.914 -0.272 0.000 2.638 326 V HA 0.966 5.088 4.120 0.004 0.000 0.306 326 V C -0.848 174.989 176.094 -0.428 0.000 1.052 326 V CA -0.349 61.882 62.300 -0.115 0.000 0.885 326 V CB 1.456 33.456 31.823 0.296 0.000 0.999 326 V HN 0.978 nan 8.190 nan 0.000 0.424 327 A N 4.718 127.315 122.820 -0.371 0.000 2.486 327 A HA 1.038 5.360 4.320 0.004 0.000 0.300 327 A C -1.272 176.002 177.584 -0.516 0.000 1.048 327 A CA -0.514 51.144 52.037 -0.632 0.000 0.696 327 A CB 1.792 20.295 19.000 -0.828 0.000 1.278 327 A HN 1.399 nan 8.150 nan 0.000 0.405 328 F N -0.673 118.810 119.950 -0.777 0.000 2.668 328 F HA 0.827 5.356 4.527 0.003 0.000 0.309 328 F C -1.379 174.036 175.800 -0.643 0.000 1.117 328 F CA -1.245 56.374 58.000 -0.635 0.000 0.951 328 F CB 1.301 39.998 39.000 -0.505 0.000 1.323 328 F HN 0.298 nan 8.300 nan 0.000 0.451 329 I N 2.658 123.010 120.570 -0.364 0.000 2.437 329 I HA 0.334 4.506 4.170 0.004 0.000 0.279 329 I C -2.139 173.840 176.117 -0.230 0.000 1.028 329 I CA -1.845 59.201 61.300 -0.423 0.000 1.142 329 I CB 1.824 39.389 38.000 -0.726 0.000 1.266 329 I HN 0.388 nan 8.210 nan 0.000 0.461 330 P HA -0.212 nan 4.420 nan 0.000 0.215 330 P C 1.319 178.545 177.300 -0.124 0.000 1.153 330 P CA 1.281 64.328 63.100 -0.088 0.000 0.853 330 P CB 0.166 31.830 31.700 -0.059 0.000 0.788 331 E N -0.226 119.898 120.200 -0.127 0.000 2.268 331 E HA -0.159 4.193 4.350 0.004 0.000 0.195 331 E C 1.228 177.759 176.600 -0.115 0.000 0.995 331 E CA 0.994 57.338 56.400 -0.093 0.000 0.836 331 E CB -0.485 29.195 29.700 -0.033 0.000 0.763 331 E HN 0.090 nan 8.360 nan 0.000 0.491 332 K N 0.594 120.885 120.400 -0.182 0.000 2.358 332 K HA 0.080 4.403 4.320 0.004 0.000 0.197 332 K C -0.263 176.222 176.600 -0.192 0.000 1.025 332 K CA 0.379 56.557 56.287 -0.181 0.000 1.104 332 K CB 0.435 32.795 32.500 -0.235 0.000 0.855 332 K HN 0.218 nan 8.250 nan 0.000 0.531 333 E N 0.682 120.773 120.200 -0.181 0.000 2.360 333 E HA -0.228 4.125 4.350 0.004 0.000 0.238 333 E C -0.722 175.770 176.600 -0.180 0.000 1.186 333 E CA 0.211 56.504 56.400 -0.180 0.000 0.719 333 E CB -1.450 28.143 29.700 -0.180 0.000 1.236 333 E HN 0.029 nan 8.360 nan 0.000 0.386 334 L N -0.159 120.959 121.223 -0.176 0.000 2.386 334 L HA 0.822 5.164 4.340 0.004 0.000 0.271 334 L C 0.222 177.014 176.870 -0.131 0.000 0.993 334 L CA 0.171 54.928 54.840 -0.137 0.000 0.819 334 L CB 2.046 44.006 42.059 -0.165 0.000 1.294 334 L HN 0.093 nan 8.230 nan 0.000 0.414 335 G N 3.996 112.752 108.800 -0.073 0.000 2.677 335 G HA2 0.628 4.590 3.960 0.004 0.000 0.291 335 G HA3 0.628 4.590 3.960 0.004 0.000 0.291 335 G C -2.216 172.679 174.900 -0.009 0.000 1.435 335 G CA -0.448 44.613 45.100 -0.064 0.000 0.826 335 G HN 0.736 nan 8.290 nan 0.000 0.491 336 I N 0.039 120.609 120.570 -0.001 0.000 2.752 336 I HA 0.638 4.810 4.170 0.004 0.000 0.295 336 I C -1.294 174.885 176.117 0.104 0.000 1.219 336 I CA -0.992 60.354 61.300 0.075 0.000 1.030 336 I CB 2.328 40.389 38.000 0.102 0.000 1.259 336 I HN 0.367 nan 8.210 nan 0.000 0.423 337 V N 7.264 127.275 119.914 0.162 0.000 2.540 337 V HA 0.525 4.647 4.120 0.004 0.000 0.302 337 V C -0.431 175.789 176.094 0.211 0.000 1.035 337 V CA -0.463 61.949 62.300 0.187 0.000 0.873 337 V CB 1.762 33.707 31.823 0.202 0.000 0.992 337 V HN 0.640 nan 8.190 nan 0.000 0.428 338 M N 6.162 125.900 119.600 0.230 0.000 2.134 338 M HA 0.611 5.094 4.480 0.004 0.000 0.310 338 M C -1.272 175.122 176.300 0.158 0.000 0.966 338 M CA -0.154 55.279 55.300 0.221 0.000 0.922 338 M CB 1.806 34.586 32.600 0.300 0.000 1.537 338 M HN 0.389 nan 8.290 nan 0.000 0.424 339 L N 2.963 124.173 121.223 -0.022 0.000 2.356 339 L HA 0.969 5.312 4.340 0.004 0.000 0.277 339 L C -0.414 176.276 176.870 -0.301 0.000 0.996 339 L CA -0.698 53.979 54.840 -0.271 0.000 0.822 339 L CB 1.745 43.303 42.059 -0.836 0.000 1.256 339 L HN 0.805 nan 8.230 nan 0.000 0.413 340 A N 2.024 124.943 122.820 0.164 0.000 2.454 340 A HA 0.604 4.927 4.320 0.004 0.000 0.302 340 A C -0.344 177.616 177.584 0.626 0.000 1.079 340 A CA -0.738 51.544 52.037 0.408 0.000 0.731 340 A CB 1.303 20.549 19.000 0.409 0.000 1.299 340 A HN 0.754 nan 8.150 nan 0.000 0.413 341 N N 1.073 120.078 118.700 0.508 0.000 2.575 341 N HA 0.167 4.909 4.740 0.004 0.000 0.275 341 N C -0.469 175.059 175.510 0.030 0.000 1.202 341 N CA -0.100 52.952 53.050 0.002 0.000 0.945 341 N CB 0.269 38.715 38.487 -0.068 0.000 1.247 341 N HN 0.595 nan 8.380 nan 0.000 0.510 342 K N 0.145 120.654 120.400 0.181 0.000 2.523 342 K HA 0.239 4.561 4.320 0.004 0.000 0.257 342 K C -1.532 175.254 176.600 0.309 0.000 0.932 342 K CA -0.710 55.699 56.287 0.204 0.000 0.812 342 K CB 1.331 33.951 32.500 0.199 0.000 1.326 342 K HN -0.033 nan 8.250 nan 0.000 0.433 343 N N 3.849 122.687 118.700 0.231 0.000 2.555 343 N HA 0.102 4.845 4.740 0.004 0.000 0.244 343 N C -1.347 174.269 175.510 0.177 0.000 1.114 343 N CA -0.147 53.015 53.050 0.186 0.000 0.963 343 N CB -0.190 38.380 38.487 0.139 0.000 1.276 343 N HN 0.452 nan 8.380 nan 0.000 0.510 344 Y N 1.278 121.627 120.300 0.080 0.000 2.488 344 Y HA 0.772 5.325 4.550 0.004 0.000 0.325 344 Y C -2.410 173.512 175.900 0.037 0.000 1.204 344 Y CA -3.092 55.039 58.100 0.051 0.000 1.229 344 Y CB -0.200 38.285 38.460 0.042 0.000 1.274 344 Y HN 0.253 nan 8.280 nan 0.000 0.493 345 P HA 0.036 nan 4.420 nan 0.000 0.265 345 P C -0.021 177.181 177.300 -0.162 0.000 1.193 345 P CA 0.228 63.302 63.100 -0.043 0.000 0.765 345 P CB 0.713 32.433 31.700 0.033 0.000 0.823 346 N N 4.333 122.933 118.700 -0.167 0.000 2.094 346 N HA -0.141 4.602 4.740 0.004 0.000 0.191 346 N C -0.884 174.531 175.510 -0.159 0.000 1.023 346 N CA 1.834 54.767 53.050 -0.195 0.000 0.857 346 N CB -1.835 36.570 38.487 -0.138 0.000 1.013 346 N HN 0.454 nan 8.380 nan 0.000 0.426 347 P HA -0.051 nan 4.420 nan 0.000 0.216 347 P C 1.036 178.319 177.300 -0.029 0.000 1.150 347 P CA 1.428 64.492 63.100 -0.060 0.000 0.837 347 P CB -0.058 31.620 31.700 -0.037 0.000 0.786 348 A N -0.053 122.779 122.820 0.021 0.000 1.930 348 A HA -0.194 4.129 4.320 0.004 0.000 0.217 348 A C 2.208 179.874 177.584 0.137 0.000 1.175 348 A CA 1.299 53.402 52.037 0.111 0.000 0.627 348 A CB -0.914 18.222 19.000 0.227 0.000 0.815 348 A HN 0.098 nan 8.150 nan 0.000 0.443 349 R N -0.629 119.898 120.500 0.044 0.000 2.070 349 R HA -0.081 4.262 4.340 0.004 0.000 0.233 349 R C 2.000 178.214 176.300 -0.144 0.000 1.137 349 R CA 1.535 57.611 56.100 -0.041 0.000 0.945 349 R CB -0.738 29.369 30.300 -0.322 0.000 0.845 349 R HN 0.355 nan 8.270 nan 0.000 0.430 350 V N 1.664 121.422 119.914 -0.262 0.000 2.358 350 V HA -0.231 3.891 4.120 0.004 0.000 0.246 350 V C 2.063 178.244 176.094 0.146 0.000 1.047 350 V CA 1.921 64.160 62.300 -0.103 0.000 1.035 350 V CB -0.510 31.270 31.823 -0.073 0.000 0.658 350 V HN 0.304 nan 8.190 nan 0.000 0.452 351 D N 0.349 120.800 120.400 0.084 0.000 2.104 351 D HA -0.168 4.474 4.640 0.004 0.000 0.194 351 D C 2.188 178.622 176.300 0.223 0.000 0.994 351 D CA 1.804 55.886 54.000 0.136 0.000 0.830 351 D CB -0.038 40.804 40.800 0.070 0.000 0.959 351 D HN 0.383 nan 8.370 nan 0.000 0.452 352 A N 0.794 123.723 122.820 0.182 0.000 1.877 352 A HA -0.008 4.314 4.320 0.004 0.000 0.216 352 A C 2.420 180.153 177.584 0.250 0.000 1.186 352 A CA 2.519 54.662 52.037 0.176 0.000 0.620 352 A CB -0.956 18.120 19.000 0.126 0.000 0.822 352 A HN 0.301 nan 8.150 nan 0.000 0.443 353 A N -1.656 121.377 122.820 0.354 0.000 1.908 353 A HA -0.202 4.120 4.320 0.004 0.000 0.218 353 A C 2.019 179.934 177.584 0.552 0.000 1.181 353 A CA 1.632 53.958 52.037 0.481 0.000 0.627 353 A CB -0.946 18.517 19.000 0.772 0.000 0.818 353 A HN 0.836 nan 8.150 nan 0.000 0.445 354 W N 0.551 122.110 121.300 0.431 0.000 2.381 354 W HA -0.167 4.495 4.660 0.004 0.000 0.301 354 W C 2.355 179.025 176.519 0.251 0.000 1.205 354 W CA 1.873 59.436 57.345 0.362 0.000 1.285 354 W CB -0.015 29.499 29.460 0.090 0.000 1.133 354 W HN 0.326 nan 8.180 nan 0.000 0.521 355 Q N 0.229 120.242 119.800 0.355 0.000 2.084 355 Q HA -0.197 4.145 4.340 0.004 0.000 0.202 355 Q C 2.228 178.233 176.000 0.008 0.000 0.978 355 Q CA 2.049 57.948 55.803 0.160 0.000 0.844 355 Q CB -0.850 28.003 28.738 0.192 0.000 0.898 355 Q HN 0.473 nan 8.270 nan 0.000 0.426 356 I N 0.365 120.970 120.570 0.058 0.000 2.163 356 I HA -0.276 3.896 4.170 0.004 0.000 0.240 356 I C 2.303 178.408 176.117 -0.020 0.000 1.081 356 I CA 0.963 62.271 61.300 0.014 0.000 1.353 356 I CB -0.296 37.728 38.000 0.039 0.000 1.054 356 I HN 0.121 nan 8.210 nan 0.000 0.407 357 L N 0.316 121.541 121.223 0.004 0.000 2.093 357 L HA -0.202 4.141 4.340 0.004 0.000 0.208 357 L C 2.317 179.116 176.870 -0.118 0.000 1.085 357 L CA 1.425 56.246 54.840 -0.032 0.000 0.755 357 L CB -0.855 41.206 42.059 0.005 0.000 0.904 357 L HN 0.352 nan 8.230 nan 0.000 0.435 358 N N 0.768 119.265 118.700 -0.339 0.000 2.120 358 N HA -0.182 4.561 4.740 0.004 0.000 0.188 358 N C 1.789 177.180 175.510 -0.198 0.000 1.024 358 N CA 1.561 54.341 53.050 -0.449 0.000 0.852 358 N CB -0.037 37.681 38.487 -1.283 0.000 1.003 358 N HN 0.264 nan 8.380 nan 0.000 0.424 359 A N -0.046 122.680 122.820 -0.156 0.000 2.019 359 A HA 0.000 4.323 4.320 0.004 0.000 0.219 359 A C 2.102 179.671 177.584 -0.024 0.000 1.164 359 A CA 0.918 52.914 52.037 -0.069 0.000 0.644 359 A CB -0.484 18.482 19.000 -0.056 0.000 0.805 359 A HN 0.397 nan 8.150 nan 0.000 0.449 360 L N -0.742 120.479 121.223 -0.003 0.000 2.513 360 L HA 0.043 4.385 4.340 0.004 0.000 0.222 360 L C 1.701 178.661 176.870 0.150 0.000 1.096 360 L CA -0.045 54.846 54.840 0.086 0.000 0.857 360 L CB -0.127 42.005 42.059 0.121 0.000 1.026 360 L HN 0.574 nan 8.230 nan 0.000 0.469 361 Q N 0.000 119.845 119.800 0.076 0.000 2.315 361 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 361 Q CA 0.000 55.854 55.803 0.085 0.000 1.022 361 Q CB 0.000 28.809 28.738 0.119 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481