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 3iwq_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAKAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.450 177.584 -0.223 0.000 1.274 4 A CA 0.000 51.897 52.037 -0.233 0.000 0.836 4 A CB 0.000 18.820 19.000 -0.300 0.000 0.831 5 P HA 0.044 nan 4.420 nan 0.000 0.265 5 P C 0.788 177.983 177.300 -0.176 0.000 1.187 5 P CA -0.030 62.944 63.100 -0.211 0.000 0.766 5 P CB 0.601 32.143 31.700 -0.263 0.000 0.820 6 Q N 2.851 122.589 119.800 -0.104 0.000 2.135 6 Q HA -0.267 4.079 4.340 0.010 0.000 0.204 6 Q C 1.736 177.686 176.000 -0.082 0.000 0.981 6 Q CA 2.175 57.937 55.803 -0.068 0.000 0.856 6 Q CB -0.019 28.694 28.738 -0.041 0.000 0.902 6 Q HN 0.700 nan 8.270 nan 0.000 0.425 7 Q N -0.688 119.037 119.800 -0.125 0.000 2.124 7 Q HA -0.139 4.207 4.340 0.010 0.000 0.202 7 Q C 2.094 177.995 176.000 -0.166 0.000 0.977 7 Q CA 1.573 57.294 55.803 -0.137 0.000 0.850 7 Q CB -0.411 28.232 28.738 -0.159 0.000 0.901 7 Q HN 0.432 nan 8.270 nan 0.000 0.429 8 I N 1.442 121.872 120.570 -0.233 0.000 2.193 8 I HA -0.222 3.954 4.170 0.010 0.000 0.240 8 I C 1.991 178.071 176.117 -0.062 0.000 1.084 8 I CA 0.884 62.066 61.300 -0.197 0.000 1.365 8 I CB -0.523 37.316 38.000 -0.269 0.000 1.064 8 I HN 0.243 nan 8.210 nan 0.000 0.410 9 N N 0.940 119.653 118.700 0.023 0.000 2.094 9 N HA -0.257 4.489 4.740 0.010 0.000 0.191 9 N C 1.513 177.071 175.510 0.079 0.000 1.023 9 N CA 1.889 55.012 53.050 0.122 0.000 0.857 9 N CB -0.541 37.998 38.487 0.088 0.000 1.013 9 N HN 0.394 nan 8.380 nan 0.000 0.426 10 D N 0.300 120.719 120.400 0.032 0.000 2.084 10 D HA -0.097 4.549 4.640 0.010 0.000 0.194 10 D C 1.884 178.208 176.300 0.040 0.000 0.990 10 D CA 0.600 54.630 54.000 0.050 0.000 0.826 10 D CB -0.191 40.616 40.800 0.012 0.000 0.971 10 D HN 0.126 nan 8.370 nan 0.000 0.453 11 I N -0.263 120.297 120.570 -0.017 0.000 2.353 11 I HA -0.126 4.050 4.170 0.010 0.000 0.248 11 I C 2.050 178.150 176.117 -0.028 0.000 1.119 11 I CA 0.764 62.046 61.300 -0.029 0.000 1.417 11 I CB -0.160 37.806 38.000 -0.057 0.000 1.078 11 I HN -0.029 nan 8.210 nan 0.000 0.421 12 V N 0.214 120.084 119.914 -0.073 0.000 2.295 12 V HA -0.309 3.817 4.120 0.010 0.000 0.246 12 V C 2.555 178.712 176.094 0.104 0.000 1.049 12 V CA 2.254 64.486 62.300 -0.112 0.000 1.024 12 V CB -1.141 30.360 31.823 -0.536 0.000 0.648 12 V HN 0.525 nan 8.190 nan 0.000 0.447 13 H N 0.811 119.915 119.070 0.056 0.000 2.353 13 H HA -0.082 4.479 4.556 0.009 0.000 0.300 13 H C 2.432 177.817 175.328 0.095 0.000 1.090 13 H CA 1.896 58.035 56.048 0.152 0.000 1.327 13 H CB -0.125 29.710 29.762 0.123 0.000 1.383 13 H HN 0.268 nan 8.280 nan 0.000 0.508 14 R N -1.075 119.419 120.500 -0.011 0.000 2.148 14 R HA -0.048 4.298 4.340 0.010 0.000 0.227 14 R C 1.794 178.055 176.300 -0.065 0.000 1.103 14 R CA 1.700 57.747 56.100 -0.088 0.000 0.983 14 R CB 0.159 30.438 30.300 -0.035 0.000 0.874 14 R HN 0.362 nan 8.270 nan 0.000 0.451 15 T N 0.273 114.810 114.554 -0.030 0.000 2.980 15 T HA 0.108 4.464 4.350 0.010 0.000 0.239 15 T C 1.729 176.388 174.700 -0.069 0.000 1.011 15 T CA 0.299 62.382 62.100 -0.029 0.000 1.171 15 T CB 0.154 69.022 68.868 -0.001 0.000 0.873 15 T HN -0.043 nan 8.240 nan 0.000 0.431 16 I N 2.235 122.749 120.570 -0.093 0.000 2.333 16 I HA -0.060 4.115 4.170 0.010 0.000 0.246 16 I C 2.617 178.495 176.117 -0.399 0.000 1.106 16 I CA 1.317 62.449 61.300 -0.279 0.000 1.411 16 I CB -1.924 35.817 38.000 -0.432 0.000 1.082 16 I HN 0.255 nan 8.210 nan 0.000 0.420 17 T N 2.328 116.780 114.554 -0.170 0.000 2.635 17 T HA -0.111 4.245 4.350 0.010 0.000 0.267 17 T C -0.268 174.343 174.700 -0.148 0.000 1.040 17 T CA 1.801 63.848 62.100 -0.088 0.000 1.156 17 T CB -1.467 67.561 68.868 0.267 0.000 0.863 17 T HN 0.240 nan 8.240 nan 0.000 0.430 18 P HA 0.049 nan 4.420 nan 0.000 0.219 18 P C 1.649 178.873 177.300 -0.126 0.000 1.150 18 P CA 0.352 63.387 63.100 -0.108 0.000 0.814 18 P CB -0.178 31.469 31.700 -0.088 0.000 0.787 19 L N -0.265 120.866 121.223 -0.153 0.000 1.990 19 L HA -0.189 4.156 4.340 0.010 0.000 0.213 19 L C 2.154 178.876 176.870 -0.247 0.000 1.072 19 L CA 1.924 56.662 54.840 -0.171 0.000 0.755 19 L CB -1.248 40.709 42.059 -0.171 0.000 0.889 19 L HN -0.137 nan 8.230 nan 0.000 0.432 20 I N -0.477 119.900 120.570 -0.321 0.000 2.194 20 I HA -0.280 3.895 4.170 0.010 0.000 0.246 20 I C 2.476 178.475 176.117 -0.196 0.000 1.093 20 I CA 1.261 62.369 61.300 -0.319 0.000 1.355 20 I CB -0.490 37.270 38.000 -0.400 0.000 1.046 20 I HN 0.367 nan 8.210 nan 0.000 0.413 21 E N 0.557 120.669 120.200 -0.146 0.000 2.047 21 E HA -0.240 4.116 4.350 0.010 0.000 0.191 21 E C 2.182 178.734 176.600 -0.081 0.000 0.987 21 E CA 1.274 57.621 56.400 -0.089 0.000 0.799 21 E CB -0.356 29.309 29.700 -0.060 0.000 0.752 21 E HN 0.580 nan 8.360 nan 0.000 0.449 22 Q N 0.095 119.843 119.800 -0.086 0.000 2.124 22 Q HA -0.118 4.227 4.340 0.010 0.000 0.202 22 Q C 1.833 177.795 176.000 -0.064 0.000 0.977 22 Q CA 1.098 56.863 55.803 -0.063 0.000 0.850 22 Q CB 0.141 28.847 28.738 -0.053 0.000 0.901 22 Q HN 0.162 nan 8.270 nan 0.000 0.429 23 Q N -0.192 119.542 119.800 -0.111 0.000 2.282 23 Q HA 0.098 4.444 4.340 0.010 0.000 0.206 23 Q C -0.372 175.566 176.000 -0.102 0.000 0.878 23 Q CA 0.135 55.871 55.803 -0.111 0.000 0.944 23 Q CB 0.830 29.421 28.738 -0.245 0.000 1.100 23 Q HN 0.268 nan 8.270 nan 0.000 0.509 24 K N 0.819 121.159 120.400 -0.100 0.000 3.096 24 K HA -0.178 4.147 4.320 0.010 0.000 0.266 24 K C -0.496 176.054 176.600 -0.085 0.000 1.043 24 K CA 0.236 56.477 56.287 -0.077 0.000 0.758 24 K CB -1.963 30.509 32.500 -0.046 0.000 1.260 24 K HN 0.246 nan 8.250 nan 0.000 0.481 25 I N 1.000 121.492 120.570 -0.130 0.000 2.517 25 I HA 0.001 4.177 4.170 0.010 0.000 0.285 25 I C -0.948 175.141 176.117 -0.047 0.000 1.106 25 I CA -1.858 59.379 61.300 -0.105 0.000 1.402 25 I CB 0.722 38.599 38.000 -0.205 0.000 1.399 25 I HN 0.001 nan 8.210 nan 0.000 0.535 26 P HA 0.034 nan 4.420 nan 0.000 0.218 26 P C 0.324 177.683 177.300 0.098 0.000 1.152 26 P CA 0.433 63.528 63.100 -0.008 0.000 0.826 26 P CB 0.349 31.968 31.700 -0.135 0.000 0.790 27 G N -1.147 107.767 108.800 0.190 0.000 2.733 27 G HA2 0.673 4.639 3.960 0.010 0.000 0.297 27 G HA3 0.673 4.639 3.960 0.010 0.000 0.297 27 G C -1.946 173.199 174.900 0.409 0.000 1.422 27 G CA -0.343 44.945 45.100 0.313 0.000 0.942 27 G HN 0.005 nan 8.290 nan 0.000 0.510 28 M N 1.254 121.133 119.600 0.465 0.000 2.365 28 M HA 0.705 5.191 4.480 0.010 0.000 0.287 28 M C -1.206 175.420 176.300 0.544 0.000 1.154 28 M CA -0.437 55.096 55.300 0.389 0.000 0.941 28 M CB 2.275 34.943 32.600 0.113 0.000 1.704 28 M HN 0.982 nan 8.290 nan 0.000 0.479 29 A N 3.605 126.601 122.820 0.292 0.000 2.355 29 A HA 0.882 5.208 4.320 0.010 0.000 0.317 29 A C -1.653 176.137 177.584 0.343 0.000 1.094 29 A CA -0.631 51.628 52.037 0.371 0.000 0.764 29 A CB 1.650 20.804 19.000 0.258 0.000 1.230 29 A HN 0.610 nan 8.150 nan 0.000 0.448 30 V N 1.137 121.385 119.914 0.557 0.000 2.656 30 V HA 0.775 4.901 4.120 0.010 0.000 0.307 30 V C 0.192 176.620 176.094 0.557 0.000 1.051 30 V CA -0.229 62.369 62.300 0.497 0.000 0.893 30 V CB 1.797 33.940 31.823 0.533 0.000 0.999 30 V HN 1.342 nan 8.190 nan 0.000 0.426 31 A N 4.123 127.181 122.820 0.396 0.000 2.342 31 A HA 0.890 5.216 4.320 0.010 0.000 0.323 31 A C -1.078 176.651 177.584 0.242 0.000 1.125 31 A CA -0.560 51.650 52.037 0.289 0.000 0.785 31 A CB 1.755 20.866 19.000 0.186 0.000 1.221 31 A HN 0.657 nan 8.150 nan 0.000 0.463 32 V N 3.335 123.415 119.914 0.277 0.000 2.448 32 V HA 0.351 4.477 4.120 0.010 0.000 0.295 32 V C -0.874 175.340 176.094 0.199 0.000 1.025 32 V CA -0.279 62.162 62.300 0.235 0.000 0.859 32 V CB 1.330 33.312 31.823 0.266 0.000 0.988 32 V HN 0.722 nan 8.190 nan 0.000 0.431 33 I N 5.925 126.565 120.570 0.118 0.000 2.304 33 I HA 0.378 4.554 4.170 0.010 0.000 0.291 33 I C -0.695 175.526 176.117 0.174 0.000 1.018 33 I CA -0.243 61.101 61.300 0.073 0.000 1.260 33 I CB 0.788 38.767 38.000 -0.036 0.000 1.390 33 I HN 0.594 nan 8.210 nan 0.000 0.475 34 Y N 5.405 125.771 120.300 0.110 0.000 2.346 34 Y HA 0.357 4.912 4.550 0.009 0.000 0.332 34 Y C 0.190 176.140 175.900 0.084 0.000 0.985 34 Y CA -0.988 57.174 58.100 0.102 0.000 1.112 34 Y CB 1.179 39.732 38.460 0.155 0.000 1.170 34 Y HN 0.690 nan 8.280 nan 0.000 0.447 35 Q N 4.527 124.039 119.800 -0.479 0.000 2.453 35 Q HA -0.250 4.096 4.340 0.010 0.000 0.294 35 Q C 1.094 176.990 176.000 -0.173 0.000 1.295 35 Q CA 1.182 56.763 55.803 -0.371 0.000 0.853 35 Q CB -1.554 26.916 28.738 -0.447 0.000 1.193 35 Q HN 1.416 nan 8.270 nan 0.000 0.461 36 G N 0.162 108.880 108.800 -0.137 0.000 2.196 36 G HA2 -0.402 3.564 3.960 0.010 0.000 0.268 36 G HA3 -0.402 3.564 3.960 0.010 0.000 0.268 36 G C 0.033 174.870 174.900 -0.105 0.000 0.975 36 G CA 0.967 45.996 45.100 -0.118 0.000 0.648 36 G HN 0.458 nan 8.290 nan 0.000 0.538 37 K N 1.133 121.482 120.400 -0.085 0.000 2.182 37 K HA 0.647 4.973 4.320 0.010 0.000 0.262 37 K C -2.633 173.772 176.600 -0.325 0.000 0.957 37 K CA -2.349 53.828 56.287 -0.183 0.000 0.842 37 K CB 2.510 34.910 32.500 -0.168 0.000 1.099 37 K HN 0.033 nan 8.250 nan 0.000 0.438 38 P HA 0.179 nan 4.420 nan 0.000 0.284 38 P C -1.536 175.156 177.300 -1.013 0.000 1.253 38 P CA -0.211 62.551 63.100 -0.563 0.000 0.800 38 P CB 0.451 31.883 31.700 -0.446 0.000 0.961 39 Y N 1.320 121.346 120.300 -0.457 0.000 2.425 39 Y HA 0.481 5.036 4.550 0.009 0.000 0.344 39 Y C -0.106 175.391 175.900 -0.672 0.000 0.969 39 Y CA -0.556 57.265 58.100 -0.465 0.000 1.052 39 Y CB 1.885 40.262 38.460 -0.137 0.000 1.215 39 Y HN 0.286 nan 8.280 nan 0.000 0.451 40 Y N 2.211 122.301 120.300 -0.351 0.000 2.468 40 Y HA 0.694 5.250 4.550 0.011 0.000 0.342 40 Y C -1.120 174.317 175.900 -0.770 0.000 1.021 40 Y CA -1.586 56.335 58.100 -0.298 0.000 1.079 40 Y CB 1.432 39.817 38.460 -0.126 0.000 1.226 40 Y HN 0.361 nan 8.280 nan 0.000 0.460 41 F N 0.114 120.174 119.950 0.182 0.000 2.581 41 F HA 0.661 5.193 4.527 0.010 0.000 0.311 41 F C -0.362 175.347 175.800 -0.152 0.000 1.113 41 F CA -1.047 56.879 58.000 -0.123 0.000 0.935 41 F CB 2.298 41.221 39.000 -0.129 0.000 1.232 41 F HN 0.381 nan 8.300 nan 0.000 0.445 42 T N -1.369 113.000 114.554 -0.307 0.000 2.909 42 T HA 0.677 5.033 4.350 0.010 0.000 0.299 42 T C -1.587 172.983 174.700 -0.217 0.000 1.073 42 T CA -0.757 61.324 62.100 -0.032 0.000 0.999 42 T CB 1.794 70.705 68.868 0.070 0.000 1.098 42 T HN 0.625 nan 8.240 nan 0.000 0.477 43 W N 0.716 122.103 121.300 0.145 0.000 3.138 43 W HA 0.505 5.171 4.660 0.009 0.000 0.331 43 W C 0.747 177.291 176.519 0.043 0.000 1.166 43 W CA -0.327 57.065 57.345 0.078 0.000 1.212 43 W CB 1.864 31.369 29.460 0.075 0.000 1.399 43 W HN 1.413 nan 8.180 nan 0.000 0.514 44 G N 1.624 110.499 108.800 0.124 0.000 2.553 44 G HA2 -0.291 3.675 3.960 0.010 0.000 0.242 44 G HA3 -0.291 3.675 3.960 0.010 0.000 0.242 44 G C -1.640 173.208 174.900 -0.088 0.000 1.277 44 G CA -0.460 44.580 45.100 -0.100 0.000 0.910 44 G HN 0.568 nan 8.290 nan 0.000 0.576 45 Y N 0.223 120.615 120.300 0.154 0.000 2.409 45 Y HA 0.550 5.106 4.550 0.010 0.000 0.343 45 Y C 1.348 177.357 175.900 0.180 0.000 0.973 45 Y CA -0.409 57.774 58.100 0.138 0.000 1.064 45 Y CB 2.019 40.529 38.460 0.083 0.000 1.207 45 Y HN 0.839 nan 8.280 nan 0.000 0.452 46 A N 1.261 124.292 122.820 0.352 0.000 1.929 46 A HA -0.086 4.240 4.320 0.010 0.000 0.216 46 A C 0.322 178.108 177.584 0.336 0.000 1.176 46 A CA 1.517 53.700 52.037 0.243 0.000 0.628 46 A CB -0.003 19.073 19.000 0.126 0.000 0.816 46 A HN 0.671 nan 8.150 nan 0.000 0.444 47 D N -1.266 119.326 120.400 0.320 0.000 2.575 47 D HA 0.421 5.067 4.640 0.010 0.000 0.250 47 D C 0.584 176.954 176.300 0.117 0.000 1.279 47 D CA -0.496 53.714 54.000 0.349 0.000 0.925 47 D CB 0.782 41.785 40.800 0.337 0.000 1.261 47 D HN 0.132 nan 8.370 nan 0.000 0.567 48 I N 2.499 123.145 120.570 0.127 0.000 2.163 48 I HA -0.191 3.984 4.170 0.010 0.000 0.240 48 I C 2.521 178.508 176.117 -0.218 0.000 1.081 48 I CA 1.185 62.403 61.300 -0.138 0.000 1.353 48 I CB -0.170 37.703 38.000 -0.211 0.000 1.054 48 I HN 0.483 nan 8.210 nan 0.000 0.407 49 A N 0.942 123.700 122.820 -0.104 0.000 1.892 49 A HA -0.258 4.068 4.320 0.010 0.000 0.218 49 A C 2.226 179.733 177.584 -0.129 0.000 1.188 49 A CA 1.924 53.893 52.037 -0.113 0.000 0.631 49 A CB -0.539 18.399 19.000 -0.104 0.000 0.822 49 A HN 0.377 nan 8.150 nan 0.000 0.447 50 K N -0.921 119.415 120.400 -0.106 0.000 2.487 50 K HA 0.076 4.402 4.320 0.010 0.000 0.192 50 K C -0.244 176.249 176.600 -0.179 0.000 1.027 50 K CA 0.264 56.496 56.287 -0.092 0.000 1.054 50 K CB 0.070 32.565 32.500 -0.008 0.000 0.824 50 K HN 0.442 nan 8.250 nan 0.000 0.510 51 K N 1.430 121.586 120.400 -0.406 0.000 3.071 51 K HA -0.229 4.097 4.320 0.010 0.000 0.262 51 K C -0.304 176.110 176.600 -0.310 0.000 0.977 51 K CA 0.398 56.220 56.287 -0.775 0.000 0.721 51 K CB -1.168 31.050 32.500 -0.470 0.000 1.293 51 K HN 0.194 nan 8.250 nan 0.000 0.475 52 Q N 1.071 120.801 119.800 -0.117 0.000 2.295 52 Q HA 0.178 4.524 4.340 0.010 0.000 0.259 52 Q C -2.268 173.907 176.000 0.292 0.000 0.976 52 Q CA -2.081 53.778 55.803 0.094 0.000 0.923 52 Q CB 0.927 29.723 28.738 0.096 0.000 1.185 52 Q HN 0.010 nan 8.270 nan 0.000 0.410 53 P HA -0.022 nan 4.420 nan 0.000 0.272 53 P C -0.690 176.751 177.300 0.234 0.000 1.230 53 P CA -0.267 63.022 63.100 0.316 0.000 0.788 53 P CB 0.732 32.549 31.700 0.195 0.000 0.949 54 V N 2.348 122.408 119.914 0.244 0.000 2.585 54 V HA 0.193 4.319 4.120 0.010 0.000 0.296 54 V C 1.223 177.435 176.094 0.195 0.000 1.035 54 V CA 0.813 63.269 62.300 0.260 0.000 1.084 54 V CB 0.155 32.216 31.823 0.397 0.000 0.953 54 V HN 0.876 nan 8.190 nan 0.000 0.483 55 T N 1.400 116.056 114.554 0.169 0.000 2.831 55 T HA 0.367 4.723 4.350 0.010 0.000 0.287 55 T C 0.477 175.229 174.700 0.088 0.000 1.070 55 T CA -0.746 61.411 62.100 0.095 0.000 1.010 55 T CB 1.598 70.492 68.868 0.043 0.000 1.264 55 T HN 0.395 nan 8.240 nan 0.000 0.532 56 Q N 0.260 120.049 119.800 -0.018 0.000 2.437 56 Q HA -0.065 4.281 4.340 0.010 0.000 0.210 56 Q C 1.899 177.844 176.000 -0.092 0.000 0.972 56 Q CA 1.061 56.799 55.803 -0.108 0.000 0.903 56 Q CB -0.051 28.526 28.738 -0.268 0.000 0.967 56 Q HN 0.629 nan 8.270 nan 0.000 0.486 57 Q N -0.675 119.083 119.800 -0.071 0.000 2.319 57 Q HA 0.112 4.458 4.340 0.010 0.000 0.202 57 Q C -0.018 175.966 176.000 -0.027 0.000 0.896 57 Q CA 0.235 55.965 55.803 -0.122 0.000 0.942 57 Q CB 0.272 28.916 28.738 -0.157 0.000 1.083 57 Q HN 0.013 nan 8.270 nan 0.000 0.510 58 T N 2.592 117.187 114.554 0.069 0.000 2.870 58 T HA 0.316 4.672 4.350 0.010 0.000 0.300 58 T C -0.173 174.592 174.700 0.108 0.000 0.989 58 T CA -0.267 61.871 62.100 0.065 0.000 1.139 58 T CB 0.555 69.462 68.868 0.064 0.000 0.920 58 T HN 0.070 nan 8.240 nan 0.000 0.537 59 L N 4.137 125.372 121.223 0.019 0.000 2.276 59 L HA 0.476 4.821 4.340 0.010 0.000 0.286 59 L C -0.422 176.448 176.870 -0.000 0.000 1.061 59 L CA 0.010 54.874 54.840 0.040 0.000 0.807 59 L CB 0.247 42.243 42.059 -0.106 0.000 1.177 59 L HN 0.537 nan 8.230 nan 0.000 0.429 60 F N 0.900 120.891 119.950 0.067 0.000 2.492 60 F HA 0.386 4.920 4.527 0.011 0.000 0.327 60 F C 0.580 176.184 175.800 -0.327 0.000 1.079 60 F CA -0.902 57.108 58.000 0.017 0.000 0.967 60 F CB 1.206 40.346 39.000 0.233 0.000 1.169 60 F HN 0.407 nan 8.300 nan 0.000 0.472 61 E N 3.104 122.829 120.200 -0.793 0.000 2.351 61 E HA 0.081 4.436 4.350 0.010 0.000 0.266 61 E C 0.554 177.085 176.600 -0.114 0.000 1.031 61 E CA 0.036 56.121 56.400 -0.525 0.000 0.911 61 E CB 0.649 29.913 29.700 -0.726 0.000 0.986 61 E HN 0.623 nan 8.360 nan 0.000 0.446 62 L N 2.982 124.213 121.223 0.015 0.000 2.418 62 L HA 0.034 4.380 4.340 0.010 0.000 0.218 62 L C 1.489 178.463 176.870 0.174 0.000 1.125 62 L CA 0.514 55.433 54.840 0.131 0.000 0.835 62 L CB -0.872 41.268 42.059 0.134 0.000 0.953 62 L HN 0.908 nan 8.230 nan 0.000 0.454 63 G N 0.473 109.373 108.800 0.167 0.000 2.596 63 G HA2 -0.393 3.573 3.960 0.010 0.000 0.295 63 G HA3 -0.393 3.573 3.960 0.010 0.000 0.295 63 G C 0.843 175.896 174.900 0.255 0.000 1.240 63 G CA 0.405 45.642 45.100 0.228 0.000 0.985 63 G HN 0.217 nan 8.290 nan 0.000 0.555 64 S N -0.056 115.795 115.700 0.253 0.000 2.500 64 S HA 0.022 4.498 4.470 0.010 0.000 0.239 64 S C 2.386 177.120 174.600 0.224 0.000 0.989 64 S CA 1.277 59.640 58.200 0.273 0.000 0.951 64 S CB -0.128 63.273 63.200 0.335 0.000 0.759 64 S HN 0.754 nan 8.310 nan 0.000 0.523 65 V N 1.793 121.827 119.914 0.201 0.000 2.688 65 V HA -0.176 3.950 4.120 0.010 0.000 0.256 65 V C 2.179 178.385 176.094 0.188 0.000 1.084 65 V CA 1.629 64.028 62.300 0.164 0.000 1.103 65 V CB -0.902 31.044 31.823 0.205 0.000 0.688 65 V HN 0.473 nan 8.190 nan 0.000 0.480 66 S N -0.251 115.589 115.700 0.234 0.000 2.400 66 S HA -0.235 4.240 4.470 0.010 0.000 0.232 66 S C 1.898 176.651 174.600 0.256 0.000 1.025 66 S CA 1.311 59.682 58.200 0.284 0.000 0.993 66 S CB -0.301 63.002 63.200 0.173 0.000 0.808 66 S HN 0.642 nan 8.310 nan 0.000 0.478 67 K N 0.980 121.485 120.400 0.175 0.000 2.218 67 K HA -0.133 4.192 4.320 0.010 0.000 0.205 67 K C 2.441 179.065 176.600 0.039 0.000 1.046 67 K CA 1.640 58.008 56.287 0.136 0.000 0.933 67 K CB -0.545 32.052 32.500 0.163 0.000 0.728 67 K HN 0.652 nan 8.250 nan 0.000 0.454 68 T N -1.309 113.173 114.554 -0.120 0.000 2.857 68 T HA -0.098 4.258 4.350 0.010 0.000 0.266 68 T C 1.744 176.435 174.700 -0.014 0.000 1.048 68 T CA 0.779 62.636 62.100 -0.405 0.000 1.139 68 T CB -0.365 67.863 68.868 -1.067 0.000 0.874 68 T HN 0.024 nan 8.240 nan 0.000 0.455 69 F N 2.142 122.138 119.950 0.076 0.000 2.146 69 F HA 0.043 4.577 4.527 0.012 0.000 0.298 69 F C 3.004 178.860 175.800 0.093 0.000 1.096 69 F CA 1.324 59.329 58.000 0.008 0.000 1.275 69 F CB -1.096 37.797 39.000 -0.177 0.000 1.008 69 F HN 0.138 nan 8.300 nan 0.000 0.480 70 T N -0.632 114.114 114.554 0.319 0.000 2.821 70 T HA -0.110 4.246 4.350 0.010 0.000 0.267 70 T C 2.357 177.245 174.700 0.313 0.000 1.046 70 T CA 1.366 63.670 62.100 0.341 0.000 1.139 70 T CB -0.953 68.117 68.868 0.337 0.000 0.871 70 T HN 0.433 nan 8.240 nan 0.000 0.454 71 G N 0.912 109.858 108.800 0.244 0.000 2.418 71 G HA2 -0.158 3.807 3.960 0.010 0.000 0.217 71 G HA3 -0.158 3.807 3.960 0.010 0.000 0.217 71 G C 1.687 176.742 174.900 0.258 0.000 1.158 71 G CA 0.760 45.997 45.100 0.229 0.000 0.771 71 G HN 0.430 nan 8.290 nan 0.000 0.545 72 V N 0.555 120.631 119.914 0.269 0.000 2.427 72 V HA -0.090 4.036 4.120 0.010 0.000 0.248 72 V C 2.658 178.868 176.094 0.192 0.000 1.051 72 V CA 1.496 63.961 62.300 0.275 0.000 1.048 72 V CB -0.284 31.795 31.823 0.426 0.000 0.666 72 V HN 0.342 nan 8.190 nan 0.000 0.456 73 L N 1.263 122.576 121.223 0.150 0.000 2.056 73 L HA 0.010 4.356 4.340 0.010 0.000 0.207 73 L C 2.337 179.220 176.870 0.022 0.000 1.078 73 L CA 2.384 57.236 54.840 0.018 0.000 0.749 73 L CB -1.263 40.724 42.059 -0.119 0.000 0.901 73 L HN 0.261 nan 8.230 nan 0.000 0.433 74 G N -1.006 107.869 108.800 0.125 0.000 2.421 74 G HA2 -0.229 3.737 3.960 0.010 0.000 0.216 74 G HA3 -0.229 3.737 3.960 0.010 0.000 0.216 74 G C 1.547 176.549 174.900 0.171 0.000 1.171 74 G CA 0.611 45.802 45.100 0.152 0.000 0.775 74 G HN 0.591 nan 8.290 nan 0.000 0.543 75 G N 0.754 109.671 108.800 0.193 0.000 2.476 75 G HA2 -0.314 3.651 3.960 0.010 0.000 0.218 75 G HA3 -0.314 3.651 3.960 0.010 0.000 0.218 75 G C 1.474 176.428 174.900 0.090 0.000 1.164 75 G CA 1.518 46.707 45.100 0.148 0.000 0.768 75 G HN 0.512 nan 8.290 nan 0.000 0.560 76 D N 0.499 120.939 120.400 0.067 0.000 2.117 76 D HA 0.025 4.671 4.640 0.010 0.000 0.197 76 D C 2.677 178.976 176.300 -0.002 0.000 0.987 76 D CA 1.554 55.570 54.000 0.026 0.000 0.829 76 D CB -0.324 40.481 40.800 0.009 0.000 0.961 76 D HN 0.261 nan 8.370 nan 0.000 0.460 77 A N -0.063 122.743 122.820 -0.024 0.000 1.933 77 A HA -0.095 4.231 4.320 0.010 0.000 0.218 77 A C 2.315 179.884 177.584 -0.024 0.000 1.175 77 A CA 1.121 53.124 52.037 -0.056 0.000 0.628 77 A CB -0.746 18.178 19.000 -0.125 0.000 0.814 77 A HN 0.398 nan 8.150 nan 0.000 0.444 78 I N -0.184 120.395 120.570 0.014 0.000 2.179 78 I HA -0.260 3.916 4.170 0.010 0.000 0.242 78 I C 2.914 179.051 176.117 0.033 0.000 1.088 78 I CA 1.140 62.462 61.300 0.038 0.000 1.357 78 I CB -0.363 37.682 38.000 0.076 0.000 1.051 78 I HN 0.318 nan 8.210 nan 0.000 0.409 79 A N 0.708 123.547 122.820 0.032 0.000 2.019 79 A HA -0.159 4.166 4.320 0.010 0.000 0.219 79 A C 2.310 179.901 177.584 0.012 0.000 1.164 79 A CA 1.326 53.378 52.037 0.024 0.000 0.644 79 A CB -0.555 18.459 19.000 0.024 0.000 0.805 79 A HN 0.350 nan 8.150 nan 0.000 0.449 80 R N -1.382 119.120 120.500 0.003 0.000 2.307 80 R HA 0.143 4.489 4.340 0.010 0.000 0.199 80 R C 1.288 177.589 176.300 0.002 0.000 1.000 80 R CA 0.514 56.611 56.100 -0.004 0.000 1.023 80 R CB -0.184 30.105 30.300 -0.019 0.000 0.908 80 R HN 0.675 nan 8.270 nan 0.000 0.473 81 G N 1.202 110.009 108.800 0.012 0.000 2.160 81 G HA2 -0.312 3.654 3.960 0.010 0.000 0.251 81 G HA3 -0.312 3.654 3.960 0.010 0.000 0.251 81 G C 0.485 175.402 174.900 0.028 0.000 1.008 81 G CA 0.594 45.708 45.100 0.023 0.000 0.724 81 G HN 0.455 nan 8.290 nan 0.000 0.514 82 E N -0.716 119.489 120.200 0.009 0.000 2.122 82 E HA 0.249 4.605 4.350 0.010 0.000 0.190 82 E C 1.543 178.156 176.600 0.022 0.000 0.977 82 E CA 1.102 57.505 56.400 0.005 0.000 0.820 82 E CB 0.232 29.907 29.700 -0.042 0.000 0.770 82 E HN 0.899 nan 8.360 nan 0.000 0.462 83 I N -2.302 118.257 120.570 -0.018 0.000 3.074 83 I HA 0.506 4.682 4.170 0.010 0.000 0.310 83 I C -1.294 174.865 176.117 0.070 0.000 1.153 83 I CA -1.248 60.031 61.300 -0.034 0.000 0.993 83 I CB 2.279 40.078 38.000 -0.334 0.000 1.237 83 I HN -0.341 nan 8.210 nan 0.000 0.443 84 K N 2.838 123.333 120.400 0.158 0.000 2.371 84 K HA 0.507 4.833 4.320 0.010 0.000 0.251 84 K C 0.082 176.772 176.600 0.149 0.000 0.934 84 K CA -0.770 55.600 56.287 0.137 0.000 0.798 84 K CB 2.881 35.466 32.500 0.140 0.000 1.204 84 K HN 0.609 nan 8.250 nan 0.000 0.427 85 L N 1.007 122.293 121.223 0.106 0.000 2.275 85 L HA -0.144 4.202 4.340 0.010 0.000 0.215 85 L C 1.976 178.884 176.870 0.064 0.000 1.119 85 L CA 1.191 56.075 54.840 0.074 0.000 0.790 85 L CB -0.264 41.782 42.059 -0.020 0.000 0.919 85 L HN 0.726 nan 8.230 nan 0.000 0.443 86 S N -2.545 113.202 115.700 0.079 0.000 2.561 86 S HA -0.010 4.466 4.470 0.010 0.000 0.225 86 S C 0.599 175.264 174.600 0.109 0.000 0.977 86 S CA -0.187 58.055 58.200 0.071 0.000 0.926 86 S CB -0.331 62.907 63.200 0.062 0.000 0.769 86 S HN 0.220 nan 8.310 nan 0.000 0.533 87 D N 3.723 124.224 120.400 0.167 0.000 2.345 87 D HA 0.358 5.004 4.640 0.010 0.000 0.247 87 D C -2.632 173.789 176.300 0.200 0.000 1.108 87 D CA -1.752 52.357 54.000 0.181 0.000 0.894 87 D CB 0.769 41.729 40.800 0.267 0.000 1.203 87 D HN 0.139 nan 8.370 nan 0.000 0.430 88 P HA 0.001 nan 4.420 nan 0.000 0.266 88 P C 0.807 178.226 177.300 0.198 0.000 1.195 88 P CA 0.047 63.244 63.100 0.161 0.000 0.768 88 P CB 0.489 32.246 31.700 0.095 0.000 0.838 89 T N 1.073 115.789 114.554 0.269 0.000 2.699 89 T HA -0.151 4.204 4.350 0.010 0.000 0.268 89 T C 1.562 176.375 174.700 0.189 0.000 1.036 89 T CA 2.111 64.377 62.100 0.277 0.000 1.147 89 T CB -0.851 68.192 68.868 0.291 0.000 0.862 89 T HN 0.491 nan 8.240 nan 0.000 0.446 90 T N 1.378 115.996 114.554 0.106 0.000 2.881 90 T HA -0.068 4.288 4.350 0.010 0.000 0.270 90 T C 1.870 176.556 174.700 -0.023 0.000 1.068 90 T CA 1.036 63.151 62.100 0.026 0.000 1.131 90 T CB -0.160 68.716 68.868 0.013 0.000 0.871 90 T HN 0.441 nan 8.240 nan 0.000 0.479 91 K N 0.346 120.667 120.400 -0.132 0.000 2.113 91 K HA -0.151 4.175 4.320 0.010 0.000 0.208 91 K C 1.123 177.471 176.600 -0.419 0.000 1.047 91 K CA 1.547 57.601 56.287 -0.389 0.000 0.928 91 K CB -0.135 31.935 32.500 -0.716 0.000 0.716 91 K HN 0.496 nan 8.250 nan 0.000 0.446 92 Y N -2.817 117.522 120.300 0.066 0.000 2.458 92 Y HA 0.125 4.680 4.550 0.010 0.000 0.256 92 Y C 0.095 176.062 175.900 0.111 0.000 1.159 92 Y CA -0.764 57.364 58.100 0.047 0.000 1.261 92 Y CB 0.557 39.014 38.460 -0.004 0.000 1.119 92 Y HN 0.124 nan 8.280 nan 0.000 0.524 93 W N 3.680 124.976 121.300 -0.006 0.000 2.073 93 W HA 0.386 5.052 4.660 0.009 0.000 0.295 93 W C -2.500 173.969 176.519 -0.084 0.000 1.005 93 W CA -3.458 53.850 57.345 -0.063 0.000 1.451 93 W CB 1.004 30.385 29.460 -0.131 0.000 1.515 93 W HN -0.178 nan 8.180 nan 0.000 0.341 94 P HA -0.166 nan 4.420 nan 0.000 0.222 94 P C 0.763 178.011 177.300 -0.086 0.000 1.147 94 P CA 1.590 64.693 63.100 0.006 0.000 0.790 94 P CB 0.536 32.251 31.700 0.025 0.000 0.780 95 E N -0.340 119.789 120.200 -0.118 0.000 2.338 95 E HA -0.066 4.289 4.350 0.010 0.000 0.197 95 E C 0.827 177.100 176.600 -0.545 0.000 1.007 95 E CA 0.260 56.502 56.400 -0.263 0.000 0.849 95 E CB -0.715 28.902 29.700 -0.138 0.000 0.774 95 E HN 0.142 nan 8.360 nan 0.000 0.506 96 L N 1.658 122.397 121.223 -0.808 0.000 2.395 96 L HA 0.097 4.442 4.340 0.010 0.000 0.268 96 L C 0.716 177.344 176.870 -0.404 0.000 1.223 96 L CA 0.434 54.765 54.840 -0.849 0.000 1.093 96 L CB -0.130 41.238 42.059 -1.152 0.000 1.349 96 L HN 0.037 nan 8.230 nan 0.000 0.427 97 T N -0.203 114.203 114.554 -0.247 0.000 3.022 97 T HA 0.383 4.739 4.350 0.010 0.000 0.250 97 T C 0.914 175.618 174.700 0.007 0.000 1.060 97 T CA 0.236 62.281 62.100 -0.093 0.000 1.013 97 T CB 0.036 68.858 68.868 -0.076 0.000 0.982 97 T HN 0.528 nan 8.240 nan 0.000 0.508 98 A N 2.643 125.495 122.820 0.053 0.000 2.498 98 A HA 0.319 4.645 4.320 0.010 0.000 0.239 98 A C 1.605 179.317 177.584 0.213 0.000 1.068 98 A CA -0.079 52.047 52.037 0.148 0.000 0.766 98 A CB 0.284 19.410 19.000 0.211 0.000 1.003 98 A HN 0.644 nan 8.150 nan 0.000 0.497 99 K N 1.350 121.815 120.400 0.109 0.000 2.211 99 K HA -0.193 4.132 4.320 0.010 0.000 0.203 99 K C 1.434 178.066 176.600 0.053 0.000 1.050 99 K CA 1.394 57.724 56.287 0.072 0.000 0.945 99 K CB -0.059 32.454 32.500 0.021 0.000 0.732 99 K HN 0.781 nan 8.250 nan 0.000 0.451 100 Q N 0.430 120.228 119.800 -0.004 0.000 2.437 100 Q HA -0.148 4.198 4.340 0.010 0.000 0.210 100 Q C 0.785 176.668 176.000 -0.195 0.000 0.972 100 Q CA 1.056 56.757 55.803 -0.170 0.000 0.903 100 Q CB -0.396 28.130 28.738 -0.353 0.000 0.967 100 Q HN 0.596 nan 8.270 nan 0.000 0.486 101 W N 1.585 122.936 121.300 0.085 0.000 2.863 101 W HA 0.167 4.832 4.660 0.009 0.000 0.258 101 W C 0.108 176.686 176.519 0.098 0.000 1.298 101 W CA -0.503 56.916 57.345 0.124 0.000 1.451 101 W CB 0.005 29.519 29.460 0.090 0.000 1.107 101 W HN 0.067 nan 8.180 nan 0.000 0.641 102 N N 0.434 119.264 118.700 0.215 0.000 2.414 102 N HA 0.285 5.031 4.740 0.010 0.000 0.268 102 N C 0.991 176.585 175.510 0.140 0.000 1.286 102 N CA 1.902 55.044 53.050 0.154 0.000 0.896 102 N CB 0.412 38.956 38.487 0.094 0.000 1.093 102 N HN 0.197 nan 8.380 nan 0.000 0.480 103 G N 2.076 110.981 108.800 0.174 0.000 2.194 103 G HA2 -0.251 3.714 3.960 0.010 0.000 0.236 103 G HA3 -0.251 3.714 3.960 0.010 0.000 0.236 103 G C 0.106 175.167 174.900 0.268 0.000 0.987 103 G CA -0.457 44.755 45.100 0.186 0.000 0.635 103 G HN 0.516 nan 8.290 nan 0.000 0.520 104 I N 2.982 123.733 120.570 0.300 0.000 2.312 104 I HA 0.414 4.590 4.170 0.010 0.000 0.291 104 I C 1.128 177.542 176.117 0.495 0.000 1.031 104 I CA 0.144 61.702 61.300 0.430 0.000 1.293 104 I CB 1.139 39.356 38.000 0.362 0.000 1.403 104 I HN 0.299 nan 8.210 nan 0.000 0.484 105 T N 2.935 117.829 114.554 0.566 0.000 2.937 105 T HA 0.464 4.820 4.350 0.010 0.000 0.283 105 T C 1.165 176.005 174.700 0.232 0.000 1.012 105 T CA -0.888 61.377 62.100 0.275 0.000 0.997 105 T CB 1.526 70.439 68.868 0.075 0.000 1.136 105 T HN 0.420 nan 8.240 nan 0.000 0.551 106 L N 0.326 121.680 121.223 0.218 0.000 2.131 106 L HA -0.022 4.324 4.340 0.010 0.000 0.210 106 L C 2.507 179.414 176.870 0.062 0.000 1.092 106 L CA 0.847 55.837 54.840 0.250 0.000 0.759 106 L CB -0.757 41.495 42.059 0.320 0.000 0.903 106 L HN 0.604 nan 8.230 nan 0.000 0.435 107 L N -0.309 120.875 121.223 -0.065 0.000 2.012 107 L HA -0.252 4.094 4.340 0.010 0.000 0.210 107 L C 2.392 179.201 176.870 -0.102 0.000 1.073 107 L CA 1.970 56.691 54.840 -0.199 0.000 0.748 107 L CB -0.639 41.296 42.059 -0.206 0.000 0.891 107 L HN 0.230 nan 8.230 nan 0.000 0.431 108 H N -0.892 118.248 119.070 0.117 0.000 2.319 108 H HA -0.168 4.394 4.556 0.009 0.000 0.299 108 H C 2.240 177.575 175.328 0.012 0.000 1.092 108 H CA 1.882 57.989 56.048 0.098 0.000 1.302 108 H CB -0.284 29.561 29.762 0.138 0.000 1.373 108 H HN 0.311 nan 8.280 nan 0.000 0.497 109 L N 0.233 121.561 121.223 0.175 0.000 2.012 109 L HA -0.233 4.113 4.340 0.010 0.000 0.210 109 L C 2.850 179.656 176.870 -0.107 0.000 1.073 109 L CA 1.004 55.908 54.840 0.108 0.000 0.748 109 L CB -0.622 41.569 42.059 0.219 0.000 0.891 109 L HN 0.369 nan 8.230 nan 0.000 0.431 110 A N -0.266 122.316 122.820 -0.398 0.000 2.019 110 A HA -0.160 4.166 4.320 0.010 0.000 0.219 110 A C 2.097 179.251 177.584 -0.716 0.000 1.164 110 A CA 2.073 53.602 52.037 -0.847 0.000 0.644 110 A CB -0.663 17.419 19.000 -1.530 0.000 0.805 110 A HN 0.546 nan 8.150 nan 0.000 0.449 111 T N -6.533 107.706 114.554 -0.525 0.000 3.132 111 T HA 0.333 4.689 4.350 0.010 0.000 0.274 111 T C 0.176 174.594 174.700 -0.471 0.000 1.011 111 T CA 0.190 61.986 62.100 -0.506 0.000 0.899 111 T CB -0.494 68.382 68.868 0.013 0.000 1.089 111 T HN 0.692 nan 8.240 nan 0.000 0.543 112 Y N 0.936 121.213 120.300 -0.038 0.000 4.177 112 Y HA -0.252 4.303 4.550 0.009 0.000 0.227 112 Y C 1.203 177.064 175.900 -0.064 0.000 1.154 112 Y CA 0.479 58.558 58.100 -0.035 0.000 1.887 112 Y CB -3.174 35.273 38.460 -0.021 0.000 1.594 112 Y HN 0.607 nan 8.280 nan 0.000 0.668 113 T N -4.457 110.091 114.554 -0.011 0.000 3.174 113 T HA 0.678 5.034 4.350 0.010 0.000 0.269 113 T C 1.499 176.175 174.700 -0.041 0.000 1.017 113 T CA 0.186 62.202 62.100 -0.141 0.000 0.899 113 T CB 0.542 69.073 68.868 -0.561 0.000 1.077 113 T HN 0.507 nan 8.240 nan 0.000 0.552 114 A N 1.405 124.265 122.820 0.067 0.000 2.067 114 A HA 0.545 4.870 4.320 0.010 0.000 0.219 114 A C 1.887 179.542 177.584 0.118 0.000 1.158 114 A CA 0.707 52.770 52.037 0.043 0.000 0.661 114 A CB -0.839 18.189 19.000 0.047 0.000 0.801 114 A HN 1.493 nan 8.150 nan 0.000 0.452 115 G N -3.059 105.886 108.800 0.242 0.000 2.245 115 G HA2 0.416 4.381 3.960 0.010 0.000 0.116 115 G HA3 0.416 4.381 3.960 0.010 0.000 0.116 115 G C 0.956 176.193 174.900 0.562 0.000 1.054 115 G CA 0.301 45.646 45.100 0.408 0.000 0.728 115 G HN 1.998 nan 8.290 nan 0.000 0.483 116 G N -0.725 108.418 108.800 0.572 0.000 2.207 116 G HA2 -0.090 3.875 3.960 0.010 0.000 0.216 116 G HA3 -0.090 3.875 3.960 0.010 0.000 0.216 116 G C 0.430 175.608 174.900 0.463 0.000 1.053 116 G CA 0.002 45.403 45.100 0.501 0.000 0.764 116 G HN 1.294 nan 8.290 nan 0.000 0.495 117 L N 1.442 122.791 121.223 0.209 0.000 2.514 117 L HA 0.226 4.572 4.340 0.010 0.000 0.280 117 L C -0.869 176.071 176.870 0.117 0.000 1.223 117 L CA -1.102 53.655 54.840 -0.138 0.000 0.864 117 L CB 0.402 42.303 42.059 -0.263 0.000 1.118 117 L HN 0.139 nan 8.230 nan 0.000 0.494 118 P HA -0.000 nan 4.420 nan 0.000 0.277 118 P C 0.490 177.867 177.300 0.128 0.000 1.240 118 P CA -0.595 62.616 63.100 0.184 0.000 0.798 118 P CB 1.150 32.990 31.700 0.234 0.000 0.979 119 L N 0.939 122.229 121.223 0.112 0.000 2.021 119 L HA -0.172 4.173 4.340 0.010 0.000 0.215 119 L C 0.794 177.704 176.870 0.067 0.000 1.074 119 L CA 2.127 57.020 54.840 0.089 0.000 0.760 119 L CB -0.704 41.417 42.059 0.104 0.000 0.889 119 L HN 0.374 nan 8.230 nan 0.000 0.433 120 Q N -0.593 119.237 119.800 0.051 0.000 2.345 120 Q HA 0.404 4.750 4.340 0.010 0.000 0.268 120 Q C -0.781 175.182 176.000 -0.061 0.000 1.054 120 Q CA -0.904 54.908 55.803 0.015 0.000 0.835 120 Q CB 1.938 30.673 28.738 -0.006 0.000 1.339 120 Q HN -0.049 nan 8.270 nan 0.000 0.447 121 V N 3.256 123.090 119.914 -0.134 0.000 2.572 121 V HA 0.107 4.233 4.120 0.010 0.000 0.291 121 V C -1.951 173.949 176.094 -0.324 0.000 1.039 121 V CA -1.020 61.026 62.300 -0.423 0.000 1.055 121 V CB 0.112 31.722 31.823 -0.355 0.000 0.969 121 V HN 0.593 nan 8.190 nan 0.000 0.482 122 P HA 0.039 nan 4.420 nan 0.000 0.267 122 P C 0.634 177.851 177.300 -0.137 0.000 1.200 122 P CA -0.038 62.947 63.100 -0.191 0.000 0.772 122 P CB 0.475 32.084 31.700 -0.152 0.000 0.855 123 D N 1.633 121.993 120.400 -0.067 0.000 2.190 123 D HA -0.169 4.476 4.640 0.010 0.000 0.200 123 D C 1.145 177.425 176.300 -0.033 0.000 0.992 123 D CA 1.464 55.443 54.000 -0.036 0.000 0.854 123 D CB 0.050 40.841 40.800 -0.014 0.000 0.936 123 D HN 0.494 nan 8.370 nan 0.000 0.462 124 E N -0.357 119.822 120.200 -0.036 0.000 2.427 124 E HA 0.006 4.361 4.350 0.010 0.000 0.196 124 E C 0.285 176.871 176.600 -0.023 0.000 1.028 124 E CA -0.035 56.354 56.400 -0.018 0.000 0.864 124 E CB 0.380 30.078 29.700 -0.003 0.000 0.813 124 E HN 0.010 nan 8.360 nan 0.000 0.514 125 V N 1.775 121.651 119.914 -0.063 0.000 2.405 125 V HA 0.055 4.181 4.120 0.010 0.000 0.264 125 V C 0.764 176.834 176.094 -0.040 0.000 1.048 125 V CA 0.322 62.583 62.300 -0.066 0.000 0.966 125 V CB 1.084 32.799 31.823 -0.179 0.000 1.015 125 V HN 0.061 nan 8.190 nan 0.000 0.477 126 K N 2.628 123.023 120.400 -0.007 0.000 2.378 126 K HA 0.218 4.544 4.320 0.010 0.000 0.222 126 K C 1.113 177.720 176.600 0.011 0.000 1.178 126 K CA 0.521 56.809 56.287 0.001 0.000 0.827 126 K CB 0.127 32.632 32.500 0.008 0.000 1.412 126 K HN 0.716 nan 8.250 nan 0.000 0.443 127 S N -0.091 115.624 115.700 0.025 0.000 2.608 127 S HA 0.112 4.588 4.470 0.010 0.000 0.261 127 S C 1.011 175.644 174.600 0.056 0.000 1.314 127 S CA -0.211 58.009 58.200 0.034 0.000 0.992 127 S CB 1.454 64.678 63.200 0.039 0.000 0.935 127 S HN 0.163 nan 8.310 nan 0.000 0.564 128 S N 1.659 117.392 115.700 0.056 0.000 2.365 128 S HA -0.175 4.301 4.470 0.010 0.000 0.225 128 S C 2.326 177.015 174.600 0.148 0.000 1.039 128 S CA 1.756 60.009 58.200 0.087 0.000 1.033 128 S CB -0.974 62.264 63.200 0.064 0.000 0.887 128 S HN 0.961 nan 8.310 nan 0.000 0.447 129 S N 2.034 117.803 115.700 0.116 0.000 2.382 129 S HA -0.155 4.321 4.470 0.010 0.000 0.228 129 S C 1.382 176.061 174.600 0.131 0.000 1.027 129 S CA 1.235 59.508 58.200 0.122 0.000 0.991 129 S CB -0.611 62.639 63.200 0.084 0.000 0.823 129 S HN 0.348 nan 8.310 nan 0.000 0.469 130 D N 1.504 121.970 120.400 0.110 0.000 2.123 130 D HA -0.045 4.601 4.640 0.010 0.000 0.196 130 D C 1.853 178.256 176.300 0.170 0.000 0.992 130 D CA 0.884 54.951 54.000 0.111 0.000 0.833 130 D CB -0.461 40.379 40.800 0.067 0.000 0.954 130 D HN 0.330 nan 8.370 nan 0.000 0.455 131 L N 0.454 121.799 121.223 0.202 0.000 2.027 131 L HA -0.077 4.269 4.340 0.010 0.000 0.206 131 L C 2.164 179.337 176.870 0.504 0.000 1.074 131 L CA 1.044 56.072 54.840 0.313 0.000 0.745 131 L CB -0.607 41.633 42.059 0.302 0.000 0.898 131 L HN -0.003 nan 8.230 nan 0.000 0.433 132 L N -0.359 121.147 121.223 0.470 0.000 2.042 132 L HA -0.217 4.129 4.340 0.010 0.000 0.210 132 L C 2.689 179.660 176.870 0.167 0.000 1.076 132 L CA 1.845 56.882 54.840 0.328 0.000 0.749 132 L CB -0.669 41.526 42.059 0.226 0.000 0.893 132 L HN 0.272 nan 8.230 nan 0.000 0.432 133 R N -1.518 119.087 120.500 0.174 0.000 2.073 133 R HA -0.237 4.109 4.340 0.010 0.000 0.234 133 R C 2.313 178.710 176.300 0.160 0.000 1.134 133 R CA 1.982 58.162 56.100 0.133 0.000 0.952 133 R CB -0.611 29.765 30.300 0.127 0.000 0.850 133 R HN 0.465 nan 8.270 nan 0.000 0.433 134 F N 0.170 120.153 119.950 0.056 0.000 2.069 134 F HA -0.273 4.260 4.527 0.009 0.000 0.298 134 F C 1.520 177.370 175.800 0.083 0.000 1.113 134 F CA 1.646 59.646 58.000 -0.001 0.000 1.214 134 F CB -0.665 38.242 39.000 -0.155 0.000 0.978 134 F HN 0.027 nan 8.300 nan 0.000 0.474 135 Y N 0.701 120.988 120.300 -0.021 0.000 2.224 135 Y HA -0.191 4.364 4.550 0.009 0.000 0.289 135 Y C 2.645 178.696 175.900 0.251 0.000 1.146 135 Y CA 1.594 59.717 58.100 0.039 0.000 1.182 135 Y CB -1.043 37.431 38.460 0.024 0.000 0.983 135 Y HN 0.172 nan 8.280 nan 0.000 0.524 136 Q N -0.013 119.904 119.800 0.194 0.000 2.170 136 Q HA -0.177 4.169 4.340 0.010 0.000 0.203 136 Q C 1.255 177.365 176.000 0.183 0.000 0.976 136 Q CA 1.450 57.352 55.803 0.165 0.000 0.858 136 Q CB -0.510 28.239 28.738 0.019 0.000 0.907 136 Q HN 0.679 nan 8.270 nan 0.000 0.433 137 N N -0.913 117.858 118.700 0.119 0.000 2.325 137 N HA -0.025 4.721 4.740 0.010 0.000 0.182 137 N C -0.115 175.414 175.510 0.032 0.000 1.088 137 N CA -0.425 52.660 53.050 0.058 0.000 0.879 137 N CB 0.223 38.736 38.487 0.043 0.000 0.983 137 N HN 0.166 nan 8.380 nan 0.000 0.471 138 W N 3.104 124.314 121.300 -0.149 0.000 2.251 138 W HA 0.062 4.728 4.660 0.009 0.000 0.327 138 W C -0.600 175.810 176.519 -0.180 0.000 1.361 138 W CA -0.085 57.123 57.345 -0.229 0.000 1.234 138 W CB 0.567 29.824 29.460 -0.337 0.000 1.212 138 W HN -0.062 nan 8.180 nan 0.000 0.557 139 Q N 8.542 127.759 119.800 -0.973 0.000 2.333 139 Q HA 0.297 4.643 4.340 0.010 0.000 0.265 139 Q C -2.069 173.015 176.000 -1.525 0.000 0.989 139 Q CA -2.114 53.044 55.803 -1.075 0.000 0.842 139 Q CB 1.228 29.639 28.738 -0.544 0.000 1.262 139 Q HN 0.385 nan 8.270 nan 0.000 0.451 140 P HA 0.038 nan 4.420 nan 0.000 0.268 140 P C -0.048 176.856 177.300 -0.661 0.000 1.205 140 P CA 0.118 62.544 63.100 -1.123 0.000 0.771 140 P CB 0.858 32.084 31.700 -0.790 0.000 0.858 141 A N 3.216 125.660 122.820 -0.627 0.000 2.067 141 A HA 0.049 4.375 4.320 0.010 0.000 0.217 141 A C 0.416 177.359 177.584 -1.069 0.000 1.156 141 A CA 0.773 52.201 52.037 -1.016 0.000 0.683 141 A CB -0.267 17.728 19.000 -1.675 0.000 0.808 141 A HN 0.589 nan 8.150 nan 0.000 0.455 142 W N -2.971 118.281 121.300 -0.080 0.000 3.075 142 W HA 0.625 5.292 4.660 0.012 0.000 0.334 142 W C 0.025 176.488 176.519 -0.093 0.000 1.243 142 W CA -1.249 56.053 57.345 -0.072 0.000 1.170 142 W CB 0.946 30.380 29.460 -0.044 0.000 1.452 142 W HN 0.129 nan 8.180 nan 0.000 0.572 143 A N 2.418 125.327 122.820 0.149 0.000 2.406 143 A HA 0.519 4.845 4.320 0.010 0.000 0.243 143 A C -2.208 175.384 177.584 0.013 0.000 1.082 143 A CA -0.657 51.404 52.037 0.041 0.000 0.786 143 A CB -0.784 18.238 19.000 0.037 0.000 1.029 143 A HN 0.143 nan 8.150 nan 0.000 0.495 144 P HA 0.325 nan 4.420 nan 0.000 0.272 144 P C 0.765 177.931 177.300 -0.224 0.000 1.223 144 P CA 1.443 64.360 63.100 -0.305 0.000 0.784 144 P CB 0.564 31.958 31.700 -0.510 0.000 0.923 145 G N 1.090 109.722 108.800 -0.279 0.000 2.198 145 G HA2 -0.267 3.699 3.960 0.010 0.000 0.260 145 G HA3 -0.267 3.699 3.960 0.010 0.000 0.260 145 G C 0.654 175.510 174.900 -0.073 0.000 1.025 145 G CA 0.792 45.899 45.100 0.012 0.000 0.769 145 G HN 0.708 nan 8.290 nan 0.000 0.507 146 T N -5.007 109.454 114.554 -0.155 0.000 3.019 146 T HA 0.429 4.785 4.350 0.010 0.000 0.247 146 T C 0.575 175.118 174.700 -0.261 0.000 0.992 146 T CA 0.833 62.855 62.100 -0.129 0.000 1.036 146 T CB 0.608 69.443 68.868 -0.054 0.000 1.063 146 T HN 0.287 nan 8.240 nan 0.000 0.476 147 Q N 0.945 120.540 119.800 -0.342 0.000 2.347 147 Q HA 0.475 4.821 4.340 0.010 0.000 0.271 147 Q C -1.345 174.449 176.000 -0.343 0.000 1.064 147 Q CA -0.522 54.998 55.803 -0.471 0.000 0.800 147 Q CB 3.099 31.241 28.738 -0.994 0.000 1.304 147 Q HN 0.366 nan 8.270 nan 0.000 0.438 148 R N 2.234 122.567 120.500 -0.278 0.000 2.229 148 R HA 0.488 4.834 4.340 0.010 0.000 0.328 148 R C -1.171 175.107 176.300 -0.036 0.000 1.009 148 R CA -0.556 55.473 56.100 -0.117 0.000 0.864 148 R CB 0.446 30.715 30.300 -0.051 0.000 1.085 148 R HN 0.447 nan 8.270 nan 0.000 0.453 149 L N 6.093 127.366 121.223 0.084 0.000 2.377 149 L HA 0.261 4.607 4.340 0.010 0.000 0.270 149 L C -1.309 175.613 176.870 0.086 0.000 0.991 149 L CA -0.738 54.180 54.840 0.131 0.000 0.851 149 L CB 0.999 43.223 42.059 0.275 0.000 1.218 149 L HN 0.582 nan 8.230 nan 0.000 0.420 150 Y N 4.848 125.036 120.300 -0.185 0.000 2.805 150 Y HA 0.374 4.929 4.550 0.009 0.000 0.331 150 Y C 0.010 175.721 175.900 -0.316 0.000 1.241 150 Y CA 0.835 58.596 58.100 -0.564 0.000 1.546 150 Y CB 0.468 38.663 38.460 -0.442 0.000 1.248 150 Y HN 0.783 nan 8.280 nan 0.000 0.559 151 A N 5.829 128.219 122.820 -0.717 0.000 2.456 151 A HA 0.286 4.612 4.320 0.010 0.000 0.288 151 A C 0.019 177.502 177.584 -0.169 0.000 1.042 151 A CA -0.899 51.008 52.037 -0.216 0.000 0.738 151 A CB 0.696 19.717 19.000 0.035 0.000 1.266 151 A HN 0.813 nan 8.150 nan 0.000 0.407 152 N N 1.311 119.963 118.700 -0.081 0.000 2.149 152 N HA -0.168 4.577 4.740 0.010 0.000 0.188 152 N C 2.033 177.603 175.510 0.100 0.000 1.019 152 N CA 2.014 55.091 53.050 0.045 0.000 0.857 152 N CB -0.136 38.446 38.487 0.158 0.000 0.997 152 N HN 0.845 nan 8.380 nan 0.000 0.426 153 S N -0.986 114.791 115.700 0.128 0.000 2.474 153 S HA 0.022 4.498 4.470 0.010 0.000 0.235 153 S C 2.036 176.817 174.600 0.301 0.000 0.997 153 S CA 0.986 59.331 58.200 0.242 0.000 0.949 153 S CB -0.054 63.309 63.200 0.270 0.000 0.766 153 S HN 0.207 nan 8.310 nan 0.000 0.517 154 S N 1.171 116.992 115.700 0.201 0.000 2.339 154 S HA 0.251 4.726 4.470 0.010 0.000 0.213 154 S C 1.642 176.340 174.600 0.164 0.000 1.033 154 S CA 0.498 58.811 58.200 0.187 0.000 0.950 154 S CB -0.519 62.809 63.200 0.214 0.000 0.893 154 S HN 0.566 nan 8.310 nan 0.000 0.492 155 I N 1.222 121.890 120.570 0.163 0.000 2.546 155 I HA 0.022 4.197 4.170 0.010 0.000 0.255 155 I C 2.137 178.336 176.117 0.136 0.000 1.163 155 I CA 1.113 62.494 61.300 0.136 0.000 1.457 155 I CB -0.633 37.436 38.000 0.116 0.000 1.092 155 I HN 0.468 nan 8.210 nan 0.000 0.434 156 G N 1.167 110.011 108.800 0.074 0.000 2.459 156 G HA2 -0.324 3.642 3.960 0.010 0.000 0.217 156 G HA3 -0.324 3.642 3.960 0.010 0.000 0.217 156 G C 1.542 176.403 174.900 -0.066 0.000 1.183 156 G CA 1.070 46.150 45.100 -0.032 0.000 0.776 156 G HN 0.390 nan 8.290 nan 0.000 0.552 157 L N -0.251 120.983 121.223 0.019 0.000 2.046 157 L HA 0.096 4.441 4.340 0.010 0.000 0.208 157 L C 2.462 179.289 176.870 -0.072 0.000 1.077 157 L CA 1.646 56.432 54.840 -0.089 0.000 0.747 157 L CB -0.775 41.171 42.059 -0.189 0.000 0.896 157 L HN 0.237 nan 8.230 nan 0.000 0.432 158 F N 0.448 120.342 119.950 -0.094 0.000 2.091 158 F HA -0.163 4.371 4.527 0.011 0.000 0.299 158 F C 2.182 177.927 175.800 -0.092 0.000 1.103 158 F CA 1.955 59.905 58.000 -0.084 0.000 1.228 158 F CB -1.055 37.907 39.000 -0.064 0.000 0.984 158 F HN 0.130 nan 8.300 nan 0.000 0.477 159 G N -0.459 108.226 108.800 -0.192 0.000 2.418 159 G HA2 -0.220 3.746 3.960 0.010 0.000 0.217 159 G HA3 -0.220 3.746 3.960 0.010 0.000 0.217 159 G C 1.815 176.569 174.900 -0.242 0.000 1.158 159 G CA 0.923 45.892 45.100 -0.217 0.000 0.771 159 G HN 0.667 nan 8.290 nan 0.000 0.545 160 A N 0.397 123.016 122.820 -0.336 0.000 1.933 160 A HA 0.139 4.465 4.320 0.010 0.000 0.218 160 A C 2.409 179.814 177.584 -0.297 0.000 1.175 160 A CA 1.237 53.087 52.037 -0.311 0.000 0.628 160 A CB -0.300 18.478 19.000 -0.370 0.000 0.814 160 A HN 0.364 nan 8.150 nan 0.000 0.444 161 L N -1.189 119.831 121.223 -0.338 0.000 2.209 161 L HA -0.022 4.324 4.340 0.010 0.000 0.207 161 L C 2.972 179.592 176.870 -0.417 0.000 1.094 161 L CA 0.724 55.375 54.840 -0.316 0.000 0.790 161 L CB -0.569 41.364 42.059 -0.210 0.000 0.932 161 L HN 0.392 nan 8.230 nan 0.000 0.447 162 A N 0.534 123.019 122.820 -0.560 0.000 1.978 162 A HA -0.153 4.173 4.320 0.010 0.000 0.220 162 A C 2.159 179.519 177.584 -0.373 0.000 1.170 162 A CA 1.948 53.619 52.037 -0.610 0.000 0.636 162 A CB -0.715 17.787 19.000 -0.831 0.000 0.810 162 A HN 0.352 nan 8.150 nan 0.000 0.448 163 V N -4.029 115.731 119.914 -0.257 0.000 3.608 163 V HA 0.067 4.193 4.120 0.010 0.000 0.269 163 V C 1.696 177.704 176.094 -0.144 0.000 1.245 163 V CA 0.907 63.102 62.300 -0.175 0.000 1.138 163 V CB -0.386 31.369 31.823 -0.114 0.000 0.841 163 V HN 0.238 nan 8.190 nan 0.000 0.451 164 K N 1.562 121.870 120.400 -0.155 0.000 2.032 164 K HA -0.032 4.294 4.320 0.010 0.000 0.209 164 K C 0.258 176.833 176.600 -0.042 0.000 1.048 164 K CA 1.926 58.160 56.287 -0.089 0.000 0.927 164 K CB -1.911 30.555 32.500 -0.057 0.000 0.712 164 K HN 0.469 nan 8.250 nan 0.000 0.441 165 P HA -0.126 nan 4.420 nan 0.000 0.216 165 P C 1.500 178.784 177.300 -0.025 0.000 1.150 165 P CA 1.602 64.706 63.100 0.006 0.000 0.837 165 P CB -0.126 31.588 31.700 0.023 0.000 0.786 166 S N -1.313 114.352 115.700 -0.059 0.000 2.419 166 S HA 0.002 4.478 4.470 0.010 0.000 0.233 166 S C 1.916 176.483 174.600 -0.054 0.000 1.016 166 S CA 1.118 59.281 58.200 -0.062 0.000 0.974 166 S CB -1.658 61.488 63.200 -0.091 0.000 0.786 166 S HN 0.316 nan 8.310 nan 0.000 0.492 167 G N 0.706 109.474 108.800 -0.052 0.000 2.189 167 G HA2 -0.254 3.711 3.960 0.010 0.000 0.267 167 G HA3 -0.254 3.711 3.960 0.010 0.000 0.267 167 G C -0.007 174.860 174.900 -0.056 0.000 0.975 167 G CA 0.605 45.677 45.100 -0.046 0.000 0.644 167 G HN 0.597 nan 8.290 nan 0.000 0.537 168 L N 1.501 122.681 121.223 -0.073 0.000 2.399 168 L HA 0.548 4.894 4.340 0.010 0.000 0.266 168 L C 1.555 178.378 176.870 -0.078 0.000 1.114 168 L CA -0.234 54.557 54.840 -0.082 0.000 0.804 168 L CB 1.175 43.168 42.059 -0.110 0.000 1.146 168 L HN 0.393 nan 8.230 nan 0.000 0.451 169 S N 0.593 116.253 115.700 -0.066 0.000 2.576 169 S HA -0.029 4.447 4.470 0.010 0.000 0.272 169 S C 0.849 175.422 174.600 -0.044 0.000 1.352 169 S CA -0.298 57.877 58.200 -0.041 0.000 1.021 169 S CB 0.307 63.490 63.200 -0.028 0.000 0.887 169 S HN 0.557 nan 8.310 nan 0.000 0.542 170 F N 1.083 120.943 119.950 -0.151 0.000 2.126 170 F HA -0.093 4.440 4.527 0.009 0.000 0.299 170 F C 2.472 178.163 175.800 -0.182 0.000 1.096 170 F CA 2.183 60.078 58.000 -0.175 0.000 1.255 170 F CB -0.343 38.551 39.000 -0.176 0.000 0.997 170 F HN 0.932 nan 8.300 nan 0.000 0.479 171 E N -0.487 119.694 120.200 -0.031 0.000 2.051 171 E HA -0.243 4.113 4.350 0.010 0.000 0.192 171 E C 2.186 178.647 176.600 -0.231 0.000 0.991 171 E CA 1.283 57.609 56.400 -0.123 0.000 0.799 171 E CB -0.072 29.631 29.700 0.006 0.000 0.748 171 E HN 0.419 nan 8.360 nan 0.000 0.449 172 Q N -0.002 119.697 119.800 -0.169 0.000 2.079 172 Q HA -0.125 4.221 4.340 0.010 0.000 0.200 172 Q C 2.126 177.976 176.000 -0.250 0.000 0.974 172 Q CA 1.333 57.033 55.803 -0.172 0.000 0.840 172 Q CB -0.491 28.182 28.738 -0.109 0.000 0.898 172 Q HN 0.345 nan 8.270 nan 0.000 0.430 173 A N 0.879 123.522 122.820 -0.294 0.000 1.865 173 A HA -0.244 4.082 4.320 0.010 0.000 0.217 173 A C 2.177 179.480 177.584 -0.469 0.000 1.191 173 A CA 2.094 53.927 52.037 -0.340 0.000 0.623 173 A CB -0.569 18.223 19.000 -0.348 0.000 0.826 173 A HN 0.348 nan 8.150 nan 0.000 0.444 174 M N -0.281 118.902 119.600 -0.696 0.000 2.080 174 M HA -0.211 4.275 4.480 0.010 0.000 0.260 174 M C 2.170 177.901 176.300 -0.947 0.000 1.068 174 M CA 2.116 56.866 55.300 -0.917 0.000 1.109 174 M CB -0.658 31.240 32.600 -1.170 0.000 1.342 174 M HN 0.545 nan 8.290 nan 0.000 0.405 175 Q N -1.196 118.187 119.800 -0.695 0.000 2.020 175 Q HA -0.166 4.179 4.340 0.010 0.000 0.202 175 Q C 1.956 177.793 176.000 -0.272 0.000 0.982 175 Q CA 2.416 57.961 55.803 -0.432 0.000 0.838 175 Q CB -0.381 28.220 28.738 -0.228 0.000 0.899 175 Q HN 0.787 nan 8.270 nan 0.000 0.423 176 T N -2.037 112.374 114.554 -0.238 0.000 2.985 176 T HA 0.010 4.366 4.350 0.010 0.000 0.266 176 T C 1.645 176.261 174.700 -0.140 0.000 1.076 176 T CA 0.552 62.558 62.100 -0.156 0.000 1.135 176 T CB 0.038 68.829 68.868 -0.129 0.000 0.890 176 T HN 0.136 nan 8.240 nan 0.000 0.480 177 R N -0.127 120.262 120.500 -0.186 0.000 2.282 177 R HA 0.400 4.745 4.340 0.010 0.000 0.195 177 R C 1.450 177.693 176.300 -0.095 0.000 0.909 177 R CA 0.192 56.212 56.100 -0.134 0.000 1.039 177 R CB 0.469 30.679 30.300 -0.150 0.000 1.015 177 R HN 0.297 nan 8.270 nan 0.000 0.513 178 V N -1.094 118.734 119.914 -0.144 0.000 3.278 178 V HA 0.031 4.157 4.120 0.010 0.000 0.215 178 V C 1.340 177.505 176.094 0.117 0.000 1.287 178 V CA 0.365 62.658 62.300 -0.011 0.000 1.302 178 V CB -0.346 31.444 31.823 -0.056 0.000 1.228 178 V HN -0.037 nan 8.190 nan 0.000 0.523 179 F N 1.574 121.456 119.950 -0.113 0.000 2.069 179 F HA -0.168 4.365 4.527 0.009 0.000 0.298 179 F C 2.611 178.325 175.800 -0.142 0.000 1.113 179 F CA 1.686 59.579 58.000 -0.178 0.000 1.214 179 F CB -1.174 37.612 39.000 -0.356 0.000 0.978 179 F HN 0.209 nan 8.300 nan 0.000 0.474 180 Q N -0.353 119.475 119.800 0.047 0.000 2.046 180 Q HA -0.133 4.213 4.340 0.010 0.000 0.200 180 Q C -0.344 175.657 176.000 0.002 0.000 0.975 180 Q CA 1.634 57.427 55.803 -0.018 0.000 0.836 180 Q CB -1.450 27.255 28.738 -0.055 0.000 0.896 180 Q HN 0.259 nan 8.270 nan 0.000 0.428 181 P HA -0.148 nan 4.420 nan 0.000 0.219 181 P C 0.568 177.895 177.300 0.045 0.000 1.146 181 P CA 1.211 64.323 63.100 0.020 0.000 0.808 181 P CB 0.091 31.803 31.700 0.020 0.000 0.779 182 L N -1.622 119.653 121.223 0.087 0.000 2.607 182 L HA 0.187 4.533 4.340 0.010 0.000 0.228 182 L C 0.334 177.254 176.870 0.083 0.000 1.123 182 L CA -0.021 54.888 54.840 0.115 0.000 0.890 182 L CB -0.495 41.702 42.059 0.231 0.000 1.103 182 L HN -0.091 nan 8.230 nan 0.000 0.468 183 K N 1.113 121.536 120.400 0.038 0.000 3.150 183 K HA -0.170 4.156 4.320 0.010 0.000 0.267 183 K C -0.286 176.304 176.600 -0.018 0.000 1.028 183 K CA 0.361 56.645 56.287 -0.004 0.000 0.753 183 K CB -1.700 30.803 32.500 0.004 0.000 1.288 183 K HN 0.330 nan 8.250 nan 0.000 0.473 184 L N 1.357 122.555 121.223 -0.042 0.000 2.399 184 L HA 0.110 4.455 4.340 0.010 0.000 0.257 184 L C 1.005 177.685 176.870 -0.316 0.000 1.236 184 L CA -0.544 54.213 54.840 -0.139 0.000 1.144 184 L CB 0.059 42.008 42.059 -0.183 0.000 1.379 184 L HN 0.164 nan 8.230 nan 0.000 0.414 185 N N 0.140 118.680 118.700 -0.267 0.000 2.515 185 N HA -0.067 4.679 4.740 0.010 0.000 0.185 185 N C 0.741 175.807 175.510 -0.739 0.000 1.109 185 N CA 0.848 53.618 53.050 -0.466 0.000 0.903 185 N CB 0.100 38.348 38.487 -0.398 0.000 0.969 185 N HN 0.491 nan 8.380 nan 0.000 0.450 186 H N -0.979 117.954 119.070 -0.227 0.000 2.562 186 H HA 0.288 4.850 4.556 0.009 0.000 0.249 186 H C -0.344 174.825 175.328 -0.265 0.000 1.195 186 H CA -0.085 55.904 56.048 -0.097 0.000 0.938 186 H CB 0.294 30.052 29.762 -0.008 0.000 1.891 186 H HN -0.123 nan 8.280 nan 0.000 0.595 187 T N 0.850 114.988 114.554 -0.693 0.000 2.812 187 T HA 0.346 4.702 4.350 0.010 0.000 0.282 187 T C -0.733 173.182 174.700 -1.308 0.000 0.990 187 T CA -0.448 61.078 62.100 -0.956 0.000 0.960 187 T CB 1.404 69.487 68.868 -1.308 0.000 0.948 187 T HN 0.246 nan 8.240 nan 0.000 0.438 188 W N 1.891 122.829 121.300 -0.604 0.000 3.256 188 W HA 0.516 5.183 4.660 0.010 0.000 0.324 188 W C 0.597 176.979 176.519 -0.229 0.000 1.196 188 W CA -0.809 56.342 57.345 -0.324 0.000 1.206 188 W CB 1.115 30.401 29.460 -0.290 0.000 1.385 188 W HN 0.511 nan 8.180 nan 0.000 0.522 189 I N 1.703 122.393 120.570 0.200 0.000 2.400 189 I HA -0.091 4.085 4.170 0.010 0.000 0.248 189 I C 0.392 176.539 176.117 0.050 0.000 1.109 189 I CA 0.984 62.345 61.300 0.102 0.000 1.425 189 I CB -0.034 38.042 38.000 0.127 0.000 1.094 189 I HN 0.278 nan 8.210 nan 0.000 0.425 190 N N 1.150 119.912 118.700 0.103 0.000 2.479 190 N HA 0.239 4.985 4.740 0.010 0.000 0.261 190 N C -0.895 174.512 175.510 -0.172 0.000 0.979 190 N CA -0.231 52.804 53.050 -0.025 0.000 0.930 190 N CB 2.508 40.988 38.487 -0.012 0.000 1.172 190 N HN -0.201 nan 8.380 nan 0.000 0.499 191 V N 4.831 124.552 119.914 -0.322 0.000 2.479 191 V HA 0.119 4.245 4.120 0.010 0.000 0.281 191 V C -1.493 174.257 176.094 -0.573 0.000 1.031 191 V CA -0.787 61.166 62.300 -0.578 0.000 1.038 191 V CB 0.285 31.730 31.823 -0.630 0.000 0.981 191 V HN 0.502 nan 8.190 nan 0.000 0.478 192 P HA 0.293 nan 4.420 nan 0.000 0.276 192 P C -2.341 174.728 177.300 -0.386 0.000 1.244 192 P CA -1.944 60.785 63.100 -0.619 0.000 0.801 192 P CB 0.585 31.772 31.700 -0.855 0.000 1.006 193 P HA -0.157 nan 4.420 nan 0.000 0.216 193 P C 1.412 178.631 177.300 -0.136 0.000 1.150 193 P CA 1.951 64.961 63.100 -0.151 0.000 0.837 193 P CB -0.449 31.189 31.700 -0.104 0.000 0.786 194 A N -0.231 122.495 122.820 -0.157 0.000 2.070 194 A HA -0.168 4.157 4.320 0.010 0.000 0.220 194 A C 1.987 179.512 177.584 -0.098 0.000 1.159 194 A CA 1.390 53.364 52.037 -0.105 0.000 0.656 194 A CB -0.728 18.222 19.000 -0.083 0.000 0.800 194 A HN 0.113 nan 8.150 nan 0.000 0.453 195 E N -0.594 119.500 120.200 -0.177 0.000 2.472 195 E HA -0.000 4.356 4.350 0.010 0.000 0.196 195 E C 1.315 177.853 176.600 -0.104 0.000 1.033 195 E CA 0.085 56.400 56.400 -0.142 0.000 0.886 195 E CB 0.043 29.584 29.700 -0.265 0.000 0.944 195 E HN 0.744 nan 8.360 nan 0.000 0.492 196 E N 1.347 121.491 120.200 -0.093 0.000 2.118 196 E HA -0.209 4.147 4.350 0.010 0.000 0.195 196 E C 1.973 178.578 176.600 0.009 0.000 0.992 196 E CA 1.330 57.714 56.400 -0.026 0.000 0.804 196 E CB -0.050 29.635 29.700 -0.026 0.000 0.741 196 E HN 0.216 nan 8.360 nan 0.000 0.458 197 K N 0.254 120.657 120.400 0.004 0.000 2.362 197 K HA -0.066 4.260 4.320 0.010 0.000 0.200 197 K C 1.240 177.856 176.600 0.027 0.000 1.046 197 K CA 1.136 57.437 56.287 0.023 0.000 0.952 197 K CB 0.107 32.618 32.500 0.019 0.000 0.753 197 K HN -0.016 nan 8.250 nan 0.000 0.466 198 N N -0.109 118.602 118.700 0.019 0.000 2.299 198 N HA -0.056 4.690 4.740 0.010 0.000 0.187 198 N C -0.653 174.882 175.510 0.042 0.000 1.099 198 N CA 0.056 53.118 53.050 0.020 0.000 0.867 198 N CB 0.167 38.654 38.487 0.001 0.000 0.974 198 N HN 0.168 nan 8.380 nan 0.000 0.477 199 Y N 3.151 123.365 120.300 -0.144 0.000 2.584 199 Y HA 0.361 4.917 4.550 0.010 0.000 0.351 199 Y C 0.267 176.053 175.900 -0.189 0.000 1.030 199 Y CA -1.723 56.250 58.100 -0.212 0.000 1.332 199 Y CB -0.670 37.593 38.460 -0.329 0.000 1.148 199 Y HN -0.041 nan 8.280 nan 0.000 0.528 200 A N 6.199 129.078 122.820 0.099 0.000 2.555 200 A HA 0.040 4.365 4.320 0.010 0.000 0.233 200 A C -0.447 177.145 177.584 0.013 0.000 1.060 200 A CA -0.184 51.874 52.037 0.034 0.000 0.759 200 A CB 0.034 18.991 19.000 -0.070 0.000 0.995 200 A HN 0.871 nan 8.150 nan 0.000 0.506 201 W N 0.825 122.118 121.300 -0.012 0.000 2.261 201 W HA 0.480 5.146 4.660 0.010 0.000 0.323 201 W C 0.919 177.131 176.519 -0.511 0.000 1.243 201 W CA 0.490 57.627 57.345 -0.348 0.000 1.210 201 W CB 1.103 30.206 29.460 -0.595 0.000 1.149 201 W HN 0.947 nan 8.180 nan 0.000 0.562 202 G N 1.359 109.964 108.800 -0.324 0.000 2.504 202 G HA2 0.502 4.468 3.960 0.010 0.000 0.288 202 G HA3 0.502 4.468 3.960 0.010 0.000 0.288 202 G C -2.118 172.346 174.900 -0.727 0.000 1.182 202 G CA -0.490 44.126 45.100 -0.806 0.000 0.894 202 G HN 0.421 nan 8.290 nan 0.000 0.521 203 Y N -0.454 119.747 120.300 -0.165 0.000 2.361 203 Y HA 0.569 5.125 4.550 0.009 0.000 0.337 203 Y C 0.423 176.305 175.900 -0.031 0.000 0.965 203 Y CA -0.801 57.259 58.100 -0.066 0.000 1.091 203 Y CB 2.319 40.747 38.460 -0.052 0.000 1.182 203 Y HN 0.508 nan 8.280 nan 0.000 0.450 204 R N 2.400 122.958 120.500 0.097 0.000 2.502 204 R HA 0.328 4.674 4.340 0.010 0.000 0.300 204 R C -0.687 175.653 176.300 0.066 0.000 0.984 204 R CA -0.430 55.716 56.100 0.076 0.000 0.882 204 R CB 0.812 31.145 30.300 0.054 0.000 1.180 204 R HN 0.904 nan 8.270 nan 0.000 0.444 205 E N 2.628 122.864 120.200 0.061 0.000 2.360 205 E HA -0.271 4.085 4.350 0.010 0.000 0.238 205 E C 0.559 177.185 176.600 0.043 0.000 1.186 205 E CA 0.863 57.287 56.400 0.041 0.000 0.719 205 E CB -1.068 28.648 29.700 0.027 0.000 1.236 205 E HN 1.173 nan 8.360 nan 0.000 0.386 206 G N -0.272 108.571 108.800 0.071 0.000 2.205 206 G HA2 -0.381 3.585 3.960 0.010 0.000 0.261 206 G HA3 -0.381 3.585 3.960 0.010 0.000 0.261 206 G C 0.189 175.167 174.900 0.130 0.000 0.980 206 G CA 0.853 45.996 45.100 0.073 0.000 0.632 206 G HN 0.275 nan 8.290 nan 0.000 0.533 207 K N 0.773 121.235 120.400 0.103 0.000 2.185 207 K HA 0.699 5.025 4.320 0.010 0.000 0.269 207 K C 0.468 177.025 176.600 -0.072 0.000 0.987 207 K CA -0.042 56.257 56.287 0.021 0.000 0.865 207 K CB 1.807 34.287 32.500 -0.033 0.000 1.090 207 K HN 0.485 nan 8.250 nan 0.000 0.450 208 A N 2.604 125.266 122.820 -0.263 0.000 2.491 208 A HA 0.329 4.655 4.320 0.010 0.000 0.261 208 A C 0.026 177.368 177.584 -0.404 0.000 1.101 208 A CA -0.312 51.334 52.037 -0.652 0.000 0.772 208 A CB -0.406 17.974 19.000 -1.034 0.000 1.043 208 A HN 0.529 nan 8.150 nan 0.000 0.501 209 V N 1.144 120.956 119.914 -0.170 0.000 3.007 209 V HA 0.697 4.823 4.120 0.010 0.000 0.311 209 V C -0.605 175.584 176.094 0.158 0.000 1.120 209 V CA -0.892 61.435 62.300 0.045 0.000 0.980 209 V CB 1.314 33.163 31.823 0.042 0.000 1.033 209 V HN 0.933 nan 8.190 nan 0.000 0.429 210 H N 0.432 119.650 119.070 0.247 0.000 2.670 210 H HA 0.674 5.236 4.556 0.010 0.000 0.361 210 H C -0.362 175.065 175.328 0.165 0.000 1.169 210 H CA -0.963 55.163 56.048 0.130 0.000 1.198 210 H CB 2.224 31.925 29.762 -0.102 0.000 1.700 210 H HN 0.793 nan 8.280 nan 0.000 0.542 211 V N 2.230 122.342 119.914 0.329 0.000 2.720 211 V HA -0.055 4.071 4.120 0.010 0.000 0.307 211 V C -0.155 176.062 176.094 0.204 0.000 1.071 211 V CA 0.411 62.856 62.300 0.241 0.000 1.199 211 V CB 0.601 32.569 31.823 0.241 0.000 0.900 211 V HN 0.755 nan 8.190 nan 0.000 0.494 212 S N 7.820 123.619 115.700 0.164 0.000 2.565 212 S HA 0.415 4.891 4.470 0.010 0.000 0.276 212 S C -2.178 172.518 174.600 0.159 0.000 1.326 212 S CA -0.618 57.664 58.200 0.137 0.000 1.045 212 S CB 1.025 64.284 63.200 0.097 0.000 0.918 212 S HN 0.833 nan 8.310 nan 0.000 0.505 213 P HA 0.462 nan 4.420 nan 0.000 0.269 213 P C -0.109 177.257 177.300 0.109 0.000 1.215 213 P CA -0.141 63.020 63.100 0.101 0.000 0.780 213 P CB 0.469 32.204 31.700 0.059 0.000 0.898 214 G N -0.417 108.440 108.800 0.095 0.000 2.632 214 G HA2 0.543 4.509 3.960 0.010 0.000 0.292 214 G HA3 0.543 4.509 3.960 0.010 0.000 0.292 214 G C -1.450 173.459 174.900 0.016 0.000 1.465 214 G CA -0.432 44.727 45.100 0.097 0.000 0.824 214 G HN 0.528 nan 8.290 nan 0.000 0.509 215 A N 0.428 123.243 122.820 -0.008 0.000 2.511 215 A HA 0.563 4.889 4.320 0.010 0.000 0.242 215 A C 1.495 179.027 177.584 -0.087 0.000 1.069 215 A CA 0.710 52.717 52.037 -0.050 0.000 0.763 215 A CB -0.340 18.627 19.000 -0.055 0.000 1.001 215 A HN 1.792 nan 8.150 nan 0.000 0.498 216 L N 0.022 121.158 121.223 -0.146 0.000 4.884 216 L HA -0.348 3.998 4.340 0.010 0.000 0.430 216 L C 1.417 178.051 176.870 -0.393 0.000 1.087 216 L CA 0.839 55.537 54.840 -0.236 0.000 1.033 216 L CB -1.922 40.055 42.059 -0.136 0.000 2.030 216 L HN 0.982 nan 8.230 nan 0.000 0.762 217 D N 0.907 121.038 120.400 -0.449 0.000 2.116 217 D HA -0.226 4.420 4.640 0.010 0.000 0.193 217 D C 1.963 177.854 176.300 -0.681 0.000 0.998 217 D CA 1.765 55.224 54.000 -0.901 0.000 0.836 217 D CB -0.267 40.218 40.800 -0.526 0.000 0.951 217 D HN 0.499 nan 8.370 nan 0.000 0.449 218 A N 0.595 123.181 122.820 -0.390 0.000 1.948 218 A HA -0.228 4.098 4.320 0.010 0.000 0.220 218 A C 2.097 179.515 177.584 -0.277 0.000 1.177 218 A CA 2.279 54.177 52.037 -0.232 0.000 0.636 218 A CB -0.517 18.421 19.000 -0.104 0.000 0.815 218 A HN 0.242 nan 8.150 nan 0.000 0.449 219 K N -0.575 119.478 120.400 -0.579 0.000 2.186 219 K HA 0.270 4.596 4.320 0.010 0.000 0.202 219 K C 1.909 178.389 176.600 -0.201 0.000 1.052 219 K CA 1.173 57.107 56.287 -0.589 0.000 0.965 219 K CB -0.174 31.877 32.500 -0.748 0.000 0.746 219 K HN 0.411 nan 8.250 nan 0.000 0.457 220 A N -0.463 122.215 122.820 -0.238 0.000 2.055 220 A HA 0.109 4.434 4.320 0.010 0.000 0.205 220 A C 0.835 178.480 177.584 0.101 0.000 1.235 220 A CA 0.458 52.472 52.037 -0.040 0.000 0.822 220 A CB -0.007 19.015 19.000 0.038 0.000 0.903 220 A HN 0.423 nan 8.150 nan 0.000 0.473 221 Y N -4.360 115.966 120.300 0.045 0.000 3.022 221 Y HA 0.464 5.020 4.550 0.009 0.000 0.275 221 Y C 0.890 176.817 175.900 0.045 0.000 1.071 221 Y CA -0.404 57.736 58.100 0.067 0.000 1.276 221 Y CB -0.389 38.117 38.460 0.076 0.000 1.325 221 Y HN 0.000 nan 8.280 nan 0.000 0.594 222 G N 0.820 109.581 108.800 -0.064 0.000 3.233 222 G HA2 0.394 4.360 3.960 0.010 0.000 0.234 222 G HA3 0.394 4.360 3.960 0.010 0.000 0.234 222 G C -0.277 174.604 174.900 -0.031 0.000 1.137 222 G CA 0.059 45.130 45.100 -0.047 0.000 0.763 222 G HN 0.103 nan 8.290 nan 0.000 0.549 223 V N 0.377 120.273 119.914 -0.030 0.000 2.686 223 V HA 0.463 4.589 4.120 0.010 0.000 0.295 223 V C -0.277 175.724 176.094 -0.155 0.000 1.057 223 V CA -0.502 61.725 62.300 -0.121 0.000 1.012 223 V CB 1.575 33.249 31.823 -0.248 0.000 1.006 223 V HN 0.140 nan 8.190 nan 0.000 0.477 224 K N 2.031 122.294 120.400 -0.228 0.000 2.324 224 K HA 0.777 5.102 4.320 0.010 0.000 0.253 224 K C -0.618 175.847 176.600 -0.225 0.000 0.932 224 K CA -0.165 55.976 56.287 -0.244 0.000 0.799 224 K CB 2.044 34.290 32.500 -0.425 0.000 1.154 224 K HN 0.708 nan 8.250 nan 0.000 0.425 225 S N 0.213 115.852 115.700 -0.101 0.000 2.625 225 S HA 0.609 5.085 4.470 0.010 0.000 0.271 225 S C -1.099 173.568 174.600 0.111 0.000 1.161 225 S CA -0.703 57.454 58.200 -0.070 0.000 0.820 225 S CB 1.066 64.193 63.200 -0.122 0.000 1.137 225 S HN 0.675 nan 8.310 nan 0.000 0.470 226 T N 0.108 114.729 114.554 0.112 0.000 2.912 226 T HA 0.508 4.864 4.350 0.010 0.000 0.280 226 T C 1.237 176.055 174.700 0.197 0.000 0.989 226 T CA -0.516 61.698 62.100 0.191 0.000 0.995 226 T CB 0.720 69.645 68.868 0.095 0.000 1.077 226 T HN 0.432 nan 8.240 nan 0.000 0.531 227 I N 0.637 121.337 120.570 0.218 0.000 2.493 227 I HA -0.032 4.144 4.170 0.010 0.000 0.254 227 I C 2.310 178.581 176.117 0.256 0.000 1.160 227 I CA 1.385 62.824 61.300 0.231 0.000 1.445 227 I CB -0.600 37.561 38.000 0.268 0.000 1.086 227 I HN 0.784 nan 8.210 nan 0.000 0.433 228 E N 0.032 120.287 120.200 0.093 0.000 2.046 228 E HA -0.200 4.155 4.350 0.010 0.000 0.190 228 E C 1.697 178.398 176.600 0.169 0.000 0.982 228 E CA 1.396 57.843 56.400 0.079 0.000 0.800 228 E CB -0.208 29.411 29.700 -0.135 0.000 0.756 228 E HN 0.477 nan 8.360 nan 0.000 0.449 229 D N 0.486 120.963 120.400 0.128 0.000 2.117 229 D HA -0.141 4.505 4.640 0.010 0.000 0.197 229 D C 1.851 178.284 176.300 0.222 0.000 0.987 229 D CA 0.981 55.058 54.000 0.129 0.000 0.829 229 D CB -0.082 40.735 40.800 0.027 0.000 0.961 229 D HN 0.072 nan 8.370 nan 0.000 0.460 230 M N 0.328 120.074 119.600 0.243 0.000 2.213 230 M HA -0.016 4.470 4.480 0.010 0.000 0.263 230 M C 2.191 178.687 176.300 0.327 0.000 1.062 230 M CA 0.686 56.187 55.300 0.335 0.000 1.105 230 M CB -1.045 31.730 32.600 0.291 0.000 1.385 230 M HN -0.010 nan 8.290 nan 0.000 0.417 231 A N -0.303 122.682 122.820 0.275 0.000 1.930 231 A HA -0.172 4.154 4.320 0.010 0.000 0.217 231 A C 2.383 180.046 177.584 0.131 0.000 1.175 231 A CA 1.696 53.850 52.037 0.194 0.000 0.627 231 A CB -0.627 18.517 19.000 0.239 0.000 0.815 231 A HN 0.444 nan 8.150 nan 0.000 0.443 232 R N -1.371 119.235 120.500 0.177 0.000 2.092 232 R HA -0.150 4.196 4.340 0.010 0.000 0.231 232 R C 2.128 178.532 176.300 0.175 0.000 1.119 232 R CA 1.419 57.602 56.100 0.137 0.000 0.970 232 R CB -0.361 30.030 30.300 0.152 0.000 0.864 232 R HN 0.827 nan 8.270 nan 0.000 0.440 233 W N 0.486 121.816 121.300 0.050 0.000 2.335 233 W HA -0.225 4.443 4.660 0.013 0.000 0.311 233 W C 1.441 177.904 176.519 -0.093 0.000 1.213 233 W CA 1.341 58.706 57.345 0.034 0.000 1.274 233 W CB -0.110 29.428 29.460 0.130 0.000 1.148 233 W HN -0.031 nan 8.180 nan 0.000 0.498 234 V N 1.454 121.300 119.914 -0.114 0.000 2.287 234 V HA -0.367 3.759 4.120 0.010 0.000 0.248 234 V C 2.403 178.167 176.094 -0.549 0.000 1.053 234 V CA 2.424 64.456 62.300 -0.446 0.000 1.027 234 V CB -1.170 30.523 31.823 -0.217 0.000 0.646 234 V HN 0.266 nan 8.190 nan 0.000 0.447 235 Q N -0.159 119.466 119.800 -0.291 0.000 2.096 235 Q HA -0.195 4.151 4.340 0.010 0.000 0.204 235 Q C 2.455 178.267 176.000 -0.314 0.000 0.982 235 Q CA 1.996 57.639 55.803 -0.267 0.000 0.850 235 Q CB -0.321 28.333 28.738 -0.140 0.000 0.901 235 Q HN 0.608 nan 8.270 nan 0.000 0.422 236 S N 0.788 116.311 115.700 -0.295 0.000 2.383 236 S HA -0.061 4.414 4.470 0.010 0.000 0.227 236 S C 1.523 175.858 174.600 -0.441 0.000 1.026 236 S CA 0.831 58.865 58.200 -0.277 0.000 0.981 236 S CB -0.115 62.992 63.200 -0.155 0.000 0.818 236 S HN 0.372 nan 8.310 nan 0.000 0.472 237 N N 1.092 119.351 118.700 -0.735 0.000 2.376 237 N HA 0.155 4.900 4.740 0.010 0.000 0.177 237 N C 1.566 176.572 175.510 -0.839 0.000 1.024 237 N CA 0.406 52.933 53.050 -0.871 0.000 0.893 237 N CB -0.102 37.628 38.487 -1.262 0.000 0.980 237 N HN 0.328 nan 8.380 nan 0.000 0.439 238 L N 0.511 121.212 121.223 -0.869 0.000 2.093 238 L HA -0.036 4.310 4.340 0.010 0.000 0.208 238 L C 0.872 177.562 176.870 -0.300 0.000 1.085 238 L CA 1.152 55.668 54.840 -0.539 0.000 0.755 238 L CB 0.089 41.875 42.059 -0.454 0.000 0.904 238 L HN -0.068 nan 8.230 nan 0.000 0.435 239 K N -0.818 119.414 120.400 -0.280 0.000 3.084 239 K HA 0.188 4.514 4.320 0.010 0.000 0.172 239 K C -1.849 174.655 176.600 -0.159 0.000 1.078 239 K CA -1.151 55.026 56.287 -0.184 0.000 0.875 239 K CB 1.225 33.632 32.500 -0.155 0.000 1.064 239 K HN -0.090 nan 8.250 nan 0.000 0.597 240 P HA -0.163 nan 4.420 nan 0.000 0.218 240 P C 0.961 178.212 177.300 -0.081 0.000 1.148 240 P CA 1.068 64.095 63.100 -0.121 0.000 0.822 240 P CB 0.217 31.854 31.700 -0.105 0.000 0.784 241 L N -0.827 120.350 121.223 -0.076 0.000 2.610 241 L HA 0.000 4.346 4.340 0.010 0.000 0.232 241 L C 1.433 178.272 176.870 -0.052 0.000 1.149 241 L CA 0.802 55.609 54.840 -0.056 0.000 0.872 241 L CB -0.876 41.151 42.059 -0.052 0.000 0.992 241 L HN -0.136 nan 8.230 nan 0.000 0.447 242 D N -0.001 120.362 120.400 -0.062 0.000 2.349 242 D HA 0.165 4.811 4.640 0.010 0.000 0.215 242 D C 0.747 177.020 176.300 -0.044 0.000 1.016 242 D CA 0.333 54.300 54.000 -0.055 0.000 0.870 242 D CB 0.267 41.028 40.800 -0.065 0.000 0.917 242 D HN 0.187 nan 8.370 nan 0.000 0.524 243 I N 1.179 121.723 120.570 -0.043 0.000 2.529 243 I HA 0.012 4.188 4.170 0.010 0.000 0.284 243 I C 1.375 177.480 176.117 -0.020 0.000 1.082 243 I CA -0.294 60.990 61.300 -0.027 0.000 1.406 243 I CB 0.938 38.925 38.000 -0.023 0.000 1.405 243 I HN -0.134 nan 8.210 nan 0.000 0.548 244 N N 3.461 122.153 118.700 -0.013 0.000 2.300 244 N HA -0.056 4.689 4.740 0.010 0.000 0.179 244 N C 0.044 175.548 175.510 -0.010 0.000 1.016 244 N CA 0.720 53.762 53.050 -0.013 0.000 0.876 244 N CB 0.043 38.523 38.487 -0.012 0.000 0.979 244 N HN 0.547 nan 8.380 nan 0.000 0.432 245 E N 1.409 121.605 120.200 -0.006 0.000 2.166 245 E HA 0.089 4.445 4.350 0.010 0.000 0.279 245 E C 0.837 177.434 176.600 -0.004 0.000 1.095 245 E CA 0.040 56.437 56.400 -0.005 0.000 0.888 245 E CB 0.867 30.566 29.700 -0.002 0.000 1.041 245 E HN 0.082 nan 8.360 nan 0.000 0.414 246 K N 1.413 121.809 120.400 -0.007 0.000 2.063 246 K HA -0.165 4.161 4.320 0.010 0.000 0.208 246 K C 1.899 178.499 176.600 -0.001 0.000 1.048 246 K CA 1.902 58.186 56.287 -0.006 0.000 0.928 246 K CB -0.165 32.331 32.500 -0.007 0.000 0.713 246 K HN 0.616 nan 8.250 nan 0.000 0.442 247 T N -0.061 114.493 114.554 -0.001 0.000 2.915 247 T HA -0.100 4.256 4.350 0.010 0.000 0.269 247 T C 1.833 176.541 174.700 0.013 0.000 1.071 247 T CA 0.699 62.802 62.100 0.004 0.000 1.132 247 T CB -0.093 68.774 68.868 -0.002 0.000 0.878 247 T HN 0.044 nan 8.240 nan 0.000 0.479 248 L N 0.860 122.092 121.223 0.014 0.000 2.162 248 L HA 0.206 4.552 4.340 0.010 0.000 0.205 248 L C 2.768 179.654 176.870 0.026 0.000 1.086 248 L CA 1.530 56.389 54.840 0.030 0.000 0.778 248 L CB -0.934 41.146 42.059 0.036 0.000 0.928 248 L HN 0.332 nan 8.230 nan 0.000 0.446 249 Q N -0.632 119.173 119.800 0.008 0.000 2.077 249 Q HA -0.307 4.039 4.340 0.010 0.000 0.206 249 Q C 2.127 178.127 176.000 -0.000 0.000 0.989 249 Q CA 2.527 58.326 55.803 -0.007 0.000 0.853 249 Q CB -0.161 28.569 28.738 -0.014 0.000 0.907 249 Q HN 0.678 nan 8.270 nan 0.000 0.418 250 Q N -0.791 119.015 119.800 0.009 0.000 2.119 250 Q HA -0.083 4.263 4.340 0.010 0.000 0.201 250 Q C 2.082 178.106 176.000 0.040 0.000 0.972 250 Q CA 1.084 56.898 55.803 0.018 0.000 0.847 250 Q CB -0.225 28.524 28.738 0.019 0.000 0.903 250 Q HN 0.577 nan 8.270 nan 0.000 0.433 251 G N 1.110 109.940 108.800 0.051 0.000 2.440 251 G HA2 -0.241 3.725 3.960 0.010 0.000 0.218 251 G HA3 -0.241 3.725 3.960 0.010 0.000 0.218 251 G C 1.408 176.371 174.900 0.106 0.000 1.154 251 G CA 0.693 45.843 45.100 0.083 0.000 0.767 251 G HN 0.221 nan 8.290 nan 0.000 0.552 252 I N -0.079 120.535 120.570 0.073 0.000 2.179 252 I HA -0.176 4.000 4.170 0.010 0.000 0.242 252 I C 3.037 179.184 176.117 0.049 0.000 1.088 252 I CA 0.912 62.244 61.300 0.053 0.000 1.357 252 I CB -0.199 37.774 38.000 -0.045 0.000 1.051 252 I HN 0.108 nan 8.210 nan 0.000 0.409 253 Q N 0.578 120.391 119.800 0.021 0.000 2.077 253 Q HA -0.197 4.149 4.340 0.010 0.000 0.206 253 Q C 2.371 178.402 176.000 0.052 0.000 0.989 253 Q CA 1.728 57.538 55.803 0.013 0.000 0.853 253 Q CB -0.457 28.280 28.738 -0.003 0.000 0.907 253 Q HN 0.547 nan 8.270 nan 0.000 0.418 254 L N -0.287 120.991 121.223 0.092 0.000 2.201 254 L HA -0.105 4.241 4.340 0.010 0.000 0.212 254 L C 2.238 179.255 176.870 0.244 0.000 1.105 254 L CA 0.824 55.754 54.840 0.151 0.000 0.775 254 L CB -0.452 41.704 42.059 0.162 0.000 0.913 254 L HN 0.081 nan 8.230 nan 0.000 0.440 255 A N -0.900 122.063 122.820 0.239 0.000 2.119 255 A HA -0.117 4.209 4.320 0.010 0.000 0.216 255 A C 2.032 179.836 177.584 0.367 0.000 1.152 255 A CA 0.822 53.057 52.037 0.330 0.000 0.708 255 A CB -0.139 19.089 19.000 0.381 0.000 0.805 255 A HN 0.451 nan 8.150 nan 0.000 0.460 256 Q N -0.092 119.839 119.800 0.219 0.000 2.282 256 Q HA 0.199 4.545 4.340 0.010 0.000 0.206 256 Q C -0.104 175.913 176.000 0.028 0.000 0.878 256 Q CA -0.314 55.559 55.803 0.117 0.000 0.944 256 Q CB 0.456 29.192 28.738 -0.002 0.000 1.100 256 Q HN 0.476 nan 8.270 nan 0.000 0.509 257 S N 1.121 116.819 115.700 -0.003 0.000 2.568 257 S HA 0.147 4.623 4.470 0.010 0.000 0.282 257 S C 0.035 174.437 174.600 -0.330 0.000 1.338 257 S CA 0.053 58.097 58.200 -0.261 0.000 1.045 257 S CB 0.449 63.355 63.200 -0.490 0.000 0.873 257 S HN 0.237 nan 8.310 nan 0.000 0.516 258 R N 1.826 122.104 120.500 -0.369 0.000 2.198 258 R HA 0.243 4.588 4.340 0.010 0.000 0.339 258 R C -0.332 175.776 176.300 -0.320 0.000 1.020 258 R CA -0.168 55.821 56.100 -0.186 0.000 0.864 258 R CB 0.389 30.558 30.300 -0.218 0.000 1.105 258 R HN 0.682 nan 8.270 nan 0.000 0.463 259 Y N 0.614 120.907 120.300 -0.012 0.000 2.436 259 Y HA 0.127 4.685 4.550 0.013 0.000 0.288 259 Y C 0.142 175.712 175.900 -0.550 0.000 1.112 259 Y CA 0.346 58.269 58.100 -0.295 0.000 1.220 259 Y CB 0.513 38.799 38.460 -0.291 0.000 1.073 259 Y HN 0.457 nan 8.280 nan 0.000 0.552 260 W N -0.167 121.298 121.300 0.275 0.000 3.127 260 W HA 0.529 5.195 4.660 0.009 0.000 0.330 260 W C -0.876 175.752 176.519 0.183 0.000 1.187 260 W CA -0.957 56.507 57.345 0.199 0.000 1.198 260 W CB 1.169 30.730 29.460 0.168 0.000 1.408 260 W HN -0.449 nan 8.180 nan 0.000 0.529 261 Q N 1.511 121.510 119.800 0.333 0.000 2.337 261 Q HA 0.668 5.014 4.340 0.010 0.000 0.266 261 Q C -1.067 174.948 176.000 0.026 0.000 1.023 261 Q CA -0.453 55.366 55.803 0.026 0.000 0.829 261 Q CB 2.357 31.032 28.738 -0.105 0.000 1.306 261 Q HN 0.442 nan 8.270 nan 0.000 0.449 262 T N 2.347 116.864 114.554 -0.063 0.000 2.937 262 T HA 0.605 4.960 4.350 0.010 0.000 0.297 262 T C 0.334 174.980 174.700 -0.089 0.000 0.991 262 T CA 0.672 62.745 62.100 -0.046 0.000 0.990 262 T CB 0.796 69.659 68.868 -0.009 0.000 0.991 262 T HN 1.007 nan 8.240 nan 0.000 0.440 263 G N 5.333 114.083 108.800 -0.084 0.000 2.611 263 G HA2 -0.311 3.655 3.960 0.010 0.000 0.301 263 G HA3 -0.311 3.655 3.960 0.010 0.000 0.301 263 G C 0.353 175.168 174.900 -0.141 0.000 1.233 263 G CA 0.853 45.900 45.100 -0.089 0.000 0.993 263 G HN 1.063 nan 8.290 nan 0.000 0.553 264 D N 0.533 120.856 120.400 -0.128 0.000 2.342 264 D HA 0.312 4.958 4.640 0.010 0.000 0.221 264 D C 1.199 177.390 176.300 -0.181 0.000 1.101 264 D CA 0.729 54.641 54.000 -0.147 0.000 0.837 264 D CB -0.380 40.373 40.800 -0.078 0.000 0.938 264 D HN 0.922 nan 8.370 nan 0.000 0.508 265 M N -1.145 118.336 119.600 -0.198 0.000 2.578 265 M HA 0.647 5.133 4.480 0.010 0.000 0.321 265 M C -1.551 174.606 176.300 -0.239 0.000 1.182 265 M CA -0.815 54.435 55.300 -0.083 0.000 0.965 265 M CB 1.855 34.512 32.600 0.095 0.000 1.694 265 M HN -0.227 nan 8.290 nan 0.000 0.461 266 Y N 0.086 120.498 120.300 0.188 0.000 2.409 266 Y HA 0.522 5.075 4.550 0.006 0.000 0.343 266 Y C -0.620 175.441 175.900 0.268 0.000 0.973 266 Y CA -0.712 57.510 58.100 0.204 0.000 1.064 266 Y CB 2.007 40.553 38.460 0.143 0.000 1.207 266 Y HN 0.669 nan 8.280 nan 0.000 0.452 267 Q N 1.847 121.928 119.800 0.468 0.000 2.296 267 Q HA 0.557 4.903 4.340 0.010 0.000 0.257 267 Q C -0.034 176.255 176.000 0.483 0.000 0.942 267 Q CA -0.205 55.872 55.803 0.456 0.000 0.939 267 Q CB 1.137 30.153 28.738 0.463 0.000 1.198 267 Q HN 0.892 nan 8.270 nan 0.000 0.429 268 G N 2.790 111.847 108.800 0.428 0.000 2.641 268 G HA2 0.476 4.442 3.960 0.010 0.000 0.239 268 G HA3 0.476 4.442 3.960 0.010 0.000 0.239 268 G C -0.889 174.185 174.900 0.290 0.000 1.402 268 G CA -0.845 44.529 45.100 0.456 0.000 1.046 268 G HN 0.607 nan 8.290 nan 0.000 0.565 269 L N 1.212 122.581 121.223 0.243 0.000 2.268 269 L HA 0.416 4.762 4.340 0.010 0.000 0.289 269 L C 1.483 178.403 176.870 0.083 0.000 1.064 269 L CA 0.499 55.357 54.840 0.030 0.000 0.824 269 L CB 0.400 42.472 42.059 0.022 0.000 1.202 269 L HN 1.042 nan 8.230 nan 0.000 0.433 270 G N 2.416 111.229 108.800 0.022 0.000 4.148 270 G HA2 -0.318 3.648 3.960 0.010 0.000 0.221 270 G HA3 -0.318 3.648 3.960 0.010 0.000 0.221 270 G C 0.054 174.993 174.900 0.064 0.000 1.373 270 G CA -0.056 45.051 45.100 0.013 0.000 0.940 270 G HN 0.548 nan 8.290 nan 0.000 0.610 271 W N 2.431 123.861 121.300 0.216 0.000 2.170 271 W HA 0.540 5.208 4.660 0.014 0.000 0.342 271 W C 0.869 177.534 176.519 0.242 0.000 1.294 271 W CA -0.099 57.369 57.345 0.206 0.000 1.246 271 W CB 0.348 29.900 29.460 0.153 0.000 1.156 271 W HN 0.359 nan 8.180 nan 0.000 0.572 272 E N 1.610 122.158 120.200 0.580 0.000 2.227 272 E HA 0.602 4.958 4.350 0.010 0.000 0.268 272 E C -0.835 176.069 176.600 0.507 0.000 0.907 272 E CA -1.172 55.536 56.400 0.514 0.000 0.786 272 E CB 1.718 31.716 29.700 0.497 0.000 1.191 272 E HN 0.182 nan 8.360 nan 0.000 0.411 273 M N 1.858 121.709 119.600 0.419 0.000 2.501 273 M HA 0.452 4.938 4.480 0.010 0.000 0.293 273 M C -1.595 174.934 176.300 0.381 0.000 1.192 273 M CA -0.366 55.123 55.300 0.315 0.000 0.886 273 M CB 1.756 34.473 32.600 0.195 0.000 1.710 273 M HN 0.289 nan 8.290 nan 0.000 0.457 274 L N 0.524 121.938 121.223 0.318 0.000 2.371 274 L HA 0.556 4.901 4.340 0.010 0.000 0.262 274 L C -0.616 176.425 176.870 0.284 0.000 1.006 274 L CA -0.693 54.339 54.840 0.319 0.000 0.818 274 L CB 1.700 43.861 42.059 0.171 0.000 1.354 274 L HN 0.545 nan 8.230 nan 0.000 0.415 275 D N 1.110 121.668 120.400 0.264 0.000 2.458 275 D HA -0.071 4.575 4.640 0.010 0.000 0.243 275 D C -0.836 175.599 176.300 0.224 0.000 1.146 275 D CA 0.300 54.416 54.000 0.194 0.000 0.877 275 D CB 0.959 41.845 40.800 0.143 0.000 1.176 275 D HN 0.353 nan 8.370 nan 0.000 0.461 276 W N 5.157 126.518 121.300 0.103 0.000 2.365 276 W HA 0.261 4.925 4.660 0.006 0.000 0.316 276 W C -2.273 174.301 176.519 0.092 0.000 1.164 276 W CA -1.775 55.650 57.345 0.132 0.000 1.204 276 W CB 0.988 30.542 29.460 0.156 0.000 1.213 276 W HN 0.242 nan 8.180 nan 0.000 0.539 277 P HA 0.147 nan 4.420 nan 0.000 0.274 277 P C -0.467 176.494 177.300 -0.565 0.000 1.231 277 P CA -0.054 62.256 63.100 -1.317 0.000 0.790 277 P CB 1.659 32.784 31.700 -0.958 0.000 0.951 278 V N -0.700 118.895 119.914 -0.532 0.000 2.975 278 V HA 0.535 4.661 4.120 0.010 0.000 0.318 278 V C 0.007 175.813 176.094 -0.480 0.000 1.077 278 V CA -1.083 60.999 62.300 -0.363 0.000 1.000 278 V CB 1.495 33.110 31.823 -0.346 0.000 1.066 278 V HN 0.530 nan 8.190 nan 0.000 0.452 279 N N 3.885 122.332 118.700 -0.423 0.000 2.411 279 N HA 0.395 5.141 4.740 0.010 0.000 0.259 279 N C -1.309 173.794 175.510 -0.679 0.000 1.103 279 N CA -2.206 50.561 53.050 -0.472 0.000 0.954 279 N CB 1.286 39.589 38.487 -0.307 0.000 1.085 279 N HN 0.543 nan 8.380 nan 0.000 0.485 280 P HA -0.141 nan 4.420 nan 0.000 0.216 280 P C 0.325 177.227 177.300 -0.664 0.000 1.150 280 P CA 1.181 63.515 63.100 -1.277 0.000 0.843 280 P CB 0.422 31.005 31.700 -1.861 0.000 0.787 281 D N -0.522 119.594 120.400 -0.474 0.000 2.178 281 D HA -0.115 4.531 4.640 0.010 0.000 0.201 281 D C 2.187 178.340 176.300 -0.245 0.000 0.980 281 D CA 1.080 54.903 54.000 -0.294 0.000 0.842 281 D CB -0.609 40.060 40.800 -0.217 0.000 0.948 281 D HN 0.160 nan 8.370 nan 0.000 0.472 282 S N 0.422 115.959 115.700 -0.271 0.000 2.356 282 S HA -0.118 4.358 4.470 0.010 0.000 0.223 282 S C 2.168 176.662 174.600 -0.178 0.000 1.032 282 S CA 1.069 59.147 58.200 -0.204 0.000 1.005 282 S CB -0.212 62.869 63.200 -0.198 0.000 0.867 282 S HN 0.408 nan 8.310 nan 0.000 0.449 283 I N -0.991 119.428 120.570 -0.252 0.000 2.439 283 I HA -0.005 4.171 4.170 0.010 0.000 0.251 283 I C 2.066 178.131 176.117 -0.087 0.000 1.139 283 I CA 1.177 62.387 61.300 -0.150 0.000 1.438 283 I CB -0.537 37.291 38.000 -0.287 0.000 1.085 283 I HN 0.237 nan 8.210 nan 0.000 0.427 284 I N 1.986 122.456 120.570 -0.167 0.000 2.163 284 I HA -0.213 3.963 4.170 0.010 0.000 0.240 284 I C 2.335 178.396 176.117 -0.093 0.000 1.081 284 I CA 1.404 62.631 61.300 -0.122 0.000 1.353 284 I CB -0.637 37.277 38.000 -0.144 0.000 1.054 284 I HN 0.253 nan 8.210 nan 0.000 0.407 285 N N 1.112 119.750 118.700 -0.104 0.000 2.166 285 N HA -0.112 4.634 4.740 0.010 0.000 0.186 285 N C 1.856 177.329 175.510 -0.062 0.000 1.019 285 N CA 1.589 54.591 53.050 -0.080 0.000 0.856 285 N CB -0.749 37.687 38.487 -0.085 0.000 0.993 285 N HN 0.415 nan 8.380 nan 0.000 0.426 286 G N -0.030 108.738 108.800 -0.054 0.000 2.598 286 G HA2 -0.160 3.806 3.960 0.010 0.000 0.215 286 G HA3 -0.160 3.806 3.960 0.010 0.000 0.215 286 G C 1.536 176.426 174.900 -0.017 0.000 1.131 286 G CA 1.044 46.127 45.100 -0.028 0.000 0.785 286 G HN 0.492 nan 8.290 nan 0.000 0.539 287 S N -0.364 115.322 115.700 -0.022 0.000 2.496 287 S HA 0.016 4.492 4.470 0.010 0.000 0.224 287 S C 0.795 175.349 174.600 -0.078 0.000 0.996 287 S CA -0.055 58.121 58.200 -0.039 0.000 0.927 287 S CB -0.025 63.148 63.200 -0.046 0.000 0.774 287 S HN 0.257 nan 8.310 nan 0.000 0.524 288 D N 2.228 122.587 120.400 -0.069 0.000 2.487 288 D HA 0.026 4.672 4.640 0.010 0.000 0.243 288 D C 0.404 176.660 176.300 -0.072 0.000 1.154 288 D CA 0.142 54.102 54.000 -0.067 0.000 0.876 288 D CB 0.458 41.227 40.800 -0.053 0.000 1.161 288 D HN 0.120 nan 8.370 nan 0.000 0.478 289 N N 3.230 121.884 118.700 -0.076 0.000 2.272 289 N HA -0.204 4.541 4.740 0.010 0.000 0.185 289 N C 1.621 177.097 175.510 -0.056 0.000 1.014 289 N CA 0.868 53.869 53.050 -0.082 0.000 0.870 289 N CB -0.136 38.309 38.487 -0.070 0.000 0.975 289 N HN 0.650 nan 8.380 nan 0.000 0.433 290 K N 0.235 120.611 120.400 -0.041 0.000 2.280 290 K HA -0.030 4.296 4.320 0.010 0.000 0.202 290 K C 1.642 178.226 176.600 -0.027 0.000 1.047 290 K CA 1.022 57.293 56.287 -0.026 0.000 0.942 290 K CB -0.007 32.480 32.500 -0.021 0.000 0.739 290 K HN 0.175 nan 8.250 nan 0.000 0.457 291 I N 0.787 121.334 120.570 -0.039 0.000 2.899 291 I HA 0.025 4.201 4.170 0.010 0.000 0.257 291 I C 2.507 178.596 176.117 -0.048 0.000 1.115 291 I CA 0.515 61.792 61.300 -0.038 0.000 1.451 291 I CB -0.162 37.815 38.000 -0.038 0.000 1.251 291 I HN 0.215 nan 8.210 nan 0.000 0.456 292 A N 1.077 123.852 122.820 -0.076 0.000 2.019 292 A HA -0.088 4.238 4.320 0.010 0.000 0.219 292 A C 2.048 179.540 177.584 -0.154 0.000 1.164 292 A CA 1.385 53.347 52.037 -0.125 0.000 0.644 292 A CB -0.633 18.255 19.000 -0.186 0.000 0.805 292 A HN 0.443 nan 8.150 nan 0.000 0.449 293 L N -1.052 120.108 121.223 -0.104 0.000 2.667 293 L HA 0.310 4.656 4.340 0.010 0.000 0.232 293 L C 1.006 177.889 176.870 0.021 0.000 1.138 293 L CA -0.134 54.681 54.840 -0.041 0.000 0.921 293 L CB -0.188 41.857 42.059 -0.024 0.000 1.180 293 L HN 0.341 nan 8.230 nan 0.000 0.487 294 A N 0.679 123.502 122.820 0.006 0.000 2.302 294 A HA 0.719 5.045 4.320 0.010 0.000 0.285 294 A C 0.431 178.026 177.584 0.018 0.000 1.105 294 A CA -0.260 51.792 52.037 0.026 0.000 0.816 294 A CB 0.584 19.587 19.000 0.007 0.000 1.067 294 A HN 0.186 nan 8.150 nan 0.000 0.489 295 A N 1.955 124.791 122.820 0.027 0.000 2.477 295 A HA 0.546 4.871 4.320 0.010 0.000 0.246 295 A C 0.322 177.819 177.584 -0.145 0.000 1.078 295 A CA 0.041 52.026 52.037 -0.087 0.000 0.770 295 A CB 0.051 18.959 19.000 -0.153 0.000 1.011 295 A HN 0.710 nan 8.150 nan 0.000 0.494 296 R N 2.212 122.598 120.500 -0.190 0.000 2.621 296 R HA 0.465 4.811 4.340 0.010 0.000 0.284 296 R C -3.155 173.016 176.300 -0.214 0.000 0.998 296 R CA -2.127 53.878 56.100 -0.159 0.000 0.895 296 R CB 1.920 32.170 30.300 -0.083 0.000 1.195 296 R HN 0.512 nan 8.270 nan 0.000 0.450 297 P HA 0.089 nan 4.420 nan 0.000 0.271 297 P C -0.168 177.073 177.300 -0.098 0.000 1.216 297 P CA -0.220 62.774 63.100 -0.176 0.000 0.776 297 P CB 0.793 32.418 31.700 -0.126 0.000 0.881 298 V N 0.257 120.122 119.914 -0.081 0.000 2.815 298 V HA 0.594 4.720 4.120 0.010 0.000 0.314 298 V C -0.147 176.061 176.094 0.191 0.000 1.064 298 V CA -1.013 61.316 62.300 0.050 0.000 0.952 298 V CB 2.196 34.002 31.823 -0.029 0.000 1.020 298 V HN 0.296 nan 8.190 nan 0.000 0.439 299 K N 2.106 122.673 120.400 0.278 0.000 2.274 299 K HA 0.747 5.072 4.320 0.010 0.000 0.262 299 K C -0.050 176.776 176.600 0.378 0.000 0.961 299 K CA -0.450 56.000 56.287 0.272 0.000 0.833 299 K CB 2.006 34.594 32.500 0.147 0.000 1.102 299 K HN 1.085 nan 8.250 nan 0.000 0.436 300 A N 4.005 127.015 122.820 0.316 0.000 2.498 300 A HA 0.191 4.517 4.320 0.010 0.000 0.239 300 A C 0.099 177.641 177.584 -0.069 0.000 1.068 300 A CA -0.137 51.853 52.037 -0.079 0.000 0.766 300 A CB 0.056 18.944 19.000 -0.188 0.000 1.003 300 A HN 0.559 nan 8.150 nan 0.000 0.497 301 I N 2.995 123.460 120.570 -0.175 0.000 2.291 301 I HA 0.225 4.400 4.170 0.010 0.000 0.290 301 I C 0.038 176.064 176.117 -0.153 0.000 1.050 301 I CA 0.356 61.594 61.300 -0.102 0.000 1.245 301 I CB 0.123 38.077 38.000 -0.076 0.000 1.405 301 I HN 0.501 nan 8.210 nan 0.000 0.478 302 T N 7.578 122.075 114.554 -0.094 0.000 2.963 302 T HA 0.459 4.815 4.350 0.010 0.000 0.343 302 T C -1.624 173.041 174.700 -0.058 0.000 1.146 302 T CA -0.866 61.185 62.100 -0.082 0.000 1.016 302 T CB 1.097 69.935 68.868 -0.050 0.000 1.046 302 T HN 0.444 nan 8.240 nan 0.000 0.496 303 P HA 0.568 nan 4.420 nan 0.000 0.281 303 P C -3.059 174.159 177.300 -0.137 0.000 1.281 303 P CA -2.202 60.844 63.100 -0.090 0.000 0.811 303 P CB 0.083 31.744 31.700 -0.064 0.000 1.154 304 P HA 0.068 nan 4.420 nan 0.000 0.266 304 P C -0.336 176.803 177.300 -0.268 0.000 1.195 304 P CA 0.405 63.309 63.100 -0.325 0.000 0.768 304 P CB -0.049 31.318 31.700 -0.556 0.000 0.838 305 T N 5.565 119.958 114.554 -0.268 0.000 2.779 305 T HA 0.236 4.592 4.350 0.010 0.000 0.296 305 T C -2.120 172.443 174.700 -0.228 0.000 0.938 305 T CA -1.040 60.929 62.100 -0.217 0.000 1.119 305 T CB -0.168 68.567 68.868 -0.221 0.000 0.891 305 T HN 0.271 nan 8.240 nan 0.000 0.526 306 P HA 0.169 nan 4.420 nan 0.000 0.268 306 P C -0.389 176.832 177.300 -0.131 0.000 1.208 306 P CA -0.412 62.605 63.100 -0.138 0.000 0.777 306 P CB 0.282 31.925 31.700 -0.095 0.000 0.875 307 A N 2.603 125.360 122.820 -0.105 0.000 2.589 307 A HA -0.040 4.286 4.320 0.010 0.000 0.265 307 A C 0.214 177.743 177.584 -0.092 0.000 0.973 307 A CA 0.392 52.376 52.037 -0.090 0.000 0.902 307 A CB -0.945 18.016 19.000 -0.065 0.000 0.846 307 A HN 0.364 nan 8.150 nan 0.000 0.489 308 V N 6.501 126.353 119.914 -0.103 0.000 2.385 308 V HA 0.137 4.263 4.120 0.010 0.000 0.269 308 V C 1.587 177.645 176.094 -0.061 0.000 1.043 308 V CA -0.510 61.739 62.300 -0.086 0.000 0.906 308 V CB 0.992 32.753 31.823 -0.104 0.000 0.995 308 V HN 1.038 nan 8.190 nan 0.000 0.467 309 R N 3.749 124.220 120.500 -0.049 0.000 2.105 309 R HA -0.086 4.259 4.340 0.010 0.000 0.239 309 R C 1.266 177.551 176.300 -0.026 0.000 1.135 309 R CA 1.454 57.527 56.100 -0.045 0.000 0.967 309 R CB -0.184 30.089 30.300 -0.044 0.000 0.861 309 R HN 0.715 nan 8.270 nan 0.000 0.442 310 A N 1.933 124.764 122.820 0.019 0.000 3.091 310 A HA 0.277 4.603 4.320 0.010 0.000 0.264 310 A C -0.461 177.225 177.584 0.170 0.000 1.673 310 A CA -0.069 52.033 52.037 0.108 0.000 1.362 310 A CB 0.049 19.148 19.000 0.164 0.000 1.137 310 A HN 0.052 nan 8.150 nan 0.000 0.617 311 S N 0.606 116.371 115.700 0.108 0.000 2.542 311 S HA 0.495 4.971 4.470 0.010 0.000 0.293 311 S C -0.846 173.844 174.600 0.151 0.000 1.089 311 S CA -0.599 57.683 58.200 0.138 0.000 0.961 311 S CB 1.162 64.361 63.200 -0.002 0.000 1.062 311 S HN 0.685 nan 8.310 nan 0.000 0.483 312 W N 3.958 125.303 121.300 0.075 0.000 2.358 312 W HA 0.517 5.179 4.660 0.004 0.000 0.307 312 W C -1.724 174.671 176.519 -0.206 0.000 1.203 312 W CA -0.466 56.864 57.345 -0.025 0.000 1.279 312 W CB 0.513 30.058 29.460 0.141 0.000 1.264 312 W HN 0.340 nan 8.180 nan 0.000 0.474 313 V N 7.697 127.196 119.914 -0.691 0.000 2.417 313 V HA 0.403 4.529 4.120 0.010 0.000 0.291 313 V C -0.063 175.598 176.094 -0.721 0.000 1.024 313 V CA -0.422 61.412 62.300 -0.777 0.000 0.861 313 V CB 1.186 32.040 31.823 -1.615 0.000 0.985 313 V HN 0.667 nan 8.190 nan 0.000 0.436 314 H N 2.556 121.553 119.070 -0.123 0.000 2.960 314 H HA 0.911 5.475 4.556 0.013 0.000 0.323 314 H C -1.280 174.327 175.328 0.466 0.000 1.326 314 H CA -1.308 54.804 56.048 0.106 0.000 1.124 314 H CB 2.283 32.158 29.762 0.188 0.000 1.853 314 H HN 0.428 nan 8.280 nan 0.000 0.536 315 K N 1.292 121.834 120.400 0.237 0.000 2.575 315 K HA 0.234 4.559 4.320 0.010 0.000 0.255 315 K C -1.334 175.413 176.600 0.245 0.000 0.953 315 K CA -0.077 56.294 56.287 0.141 0.000 0.840 315 K CB 1.953 34.507 32.500 0.089 0.000 1.303 315 K HN 0.912 nan 8.250 nan 0.000 0.438 316 T N 0.035 114.730 114.554 0.234 0.000 2.899 316 T HA 0.817 5.173 4.350 0.010 0.000 0.284 316 T C 0.386 175.192 174.700 0.176 0.000 1.004 316 T CA -0.435 61.826 62.100 0.269 0.000 1.043 316 T CB 1.547 70.466 68.868 0.085 0.000 1.013 316 T HN 0.616 nan 8.240 nan 0.000 0.518 317 G N -0.475 108.432 108.800 0.178 0.000 2.719 317 G HA2 0.728 4.693 3.960 0.010 0.000 0.298 317 G HA3 0.728 4.693 3.960 0.010 0.000 0.298 317 G C -1.404 173.592 174.900 0.160 0.000 1.411 317 G CA -0.610 44.598 45.100 0.179 0.000 0.991 317 G HN 1.103 nan 8.290 nan 0.000 0.509 318 A N 0.860 123.770 122.820 0.150 0.000 2.587 318 A HA 0.990 5.315 4.320 0.010 0.000 0.293 318 A C 0.062 177.742 177.584 0.160 0.000 1.087 318 A CA 0.021 52.154 52.037 0.160 0.000 0.692 318 A CB 1.779 20.836 19.000 0.095 0.000 1.291 318 A HN 1.772 nan 8.150 nan 0.000 0.407 319 T N -2.311 112.375 114.554 0.220 0.000 2.724 319 T HA 0.626 4.982 4.350 0.010 0.000 0.274 319 T C 1.295 176.108 174.700 0.188 0.000 0.984 319 T CA 0.160 62.368 62.100 0.181 0.000 1.024 319 T CB 0.939 69.963 68.868 0.259 0.000 1.320 319 T HN 1.484 nan 8.240 nan 0.000 0.555 320 G N -0.409 108.486 108.800 0.159 0.000 2.450 320 G HA2 0.178 4.144 3.960 0.010 0.000 0.220 320 G HA3 0.178 4.144 3.960 0.010 0.000 0.220 320 G C 1.144 176.135 174.900 0.151 0.000 1.130 320 G CA 0.611 45.787 45.100 0.126 0.000 0.760 320 G HN 1.159 nan 8.290 nan 0.000 0.557 321 G N -1.343 107.595 108.800 0.229 0.000 3.377 321 G HA2 0.476 4.442 3.960 0.010 0.000 0.257 321 G HA3 0.476 4.442 3.960 0.010 0.000 0.257 321 G C -0.427 174.447 174.900 -0.043 0.000 1.038 321 G CA -0.446 44.706 45.100 0.086 0.000 0.809 321 G HN 0.181 nan 8.290 nan 0.000 0.526 322 F N -0.350 119.731 119.950 0.218 0.000 2.588 322 F HA 0.698 5.230 4.527 0.009 0.000 0.310 322 F C 0.313 176.257 175.800 0.241 0.000 1.082 322 F CA -1.126 57.041 58.000 0.279 0.000 0.929 322 F CB 2.478 41.667 39.000 0.314 0.000 1.254 322 F HN 0.018 nan 8.300 nan 0.000 0.455 323 G N 0.675 109.756 108.800 0.468 0.000 2.666 323 G HA2 0.574 4.540 3.960 0.010 0.000 0.303 323 G HA3 0.574 4.540 3.960 0.010 0.000 0.303 323 G C -1.526 173.567 174.900 0.321 0.000 1.412 323 G CA -0.772 44.503 45.100 0.292 0.000 0.979 323 G HN 0.736 nan 8.290 nan 0.000 0.507 324 S N 0.764 116.615 115.700 0.251 0.000 2.568 324 S HA 0.836 5.312 4.470 0.010 0.000 0.293 324 S C -1.507 173.289 174.600 0.326 0.000 1.089 324 S CA -0.956 57.411 58.200 0.277 0.000 0.945 324 S CB 2.416 65.774 63.200 0.263 0.000 1.077 324 S HN 0.953 nan 8.310 nan 0.000 0.485 325 Y N 0.543 120.949 120.300 0.177 0.000 2.479 325 Y HA 0.637 5.192 4.550 0.008 0.000 0.338 325 Y C -1.897 174.154 175.900 0.252 0.000 1.055 325 Y CA -1.049 57.169 58.100 0.197 0.000 1.023 325 Y CB 1.772 40.346 38.460 0.191 0.000 1.287 325 Y HN 0.763 nan 8.280 nan 0.000 0.447 326 V N 4.489 124.242 119.914 -0.269 0.000 2.577 326 V HA 0.950 5.075 4.120 0.010 0.000 0.303 326 V C -0.800 175.040 176.094 -0.424 0.000 1.042 326 V CA -0.398 61.828 62.300 -0.123 0.000 0.872 326 V CB 1.343 33.367 31.823 0.335 0.000 0.998 326 V HN 0.980 nan 8.190 nan 0.000 0.423 327 A N 5.002 127.584 122.820 -0.398 0.000 2.486 327 A HA 1.046 5.371 4.320 0.010 0.000 0.300 327 A C -1.206 176.085 177.584 -0.488 0.000 1.048 327 A CA -0.520 51.149 52.037 -0.614 0.000 0.696 327 A CB 1.767 20.307 19.000 -0.766 0.000 1.278 327 A HN 1.422 nan 8.150 nan 0.000 0.405 328 F N -0.608 118.882 119.950 -0.767 0.000 2.668 328 F HA 0.827 5.361 4.527 0.010 0.000 0.309 328 F C -1.511 173.935 175.800 -0.591 0.000 1.117 328 F CA -1.238 56.394 58.000 -0.613 0.000 0.951 328 F CB 1.252 39.959 39.000 -0.489 0.000 1.323 328 F HN 0.296 nan 8.300 nan 0.000 0.451 329 I N 2.561 122.966 120.570 -0.275 0.000 2.466 329 I HA 0.341 4.517 4.170 0.010 0.000 0.279 329 I C -2.155 173.863 176.117 -0.165 0.000 1.033 329 I CA -1.828 59.283 61.300 -0.314 0.000 1.123 329 I CB 1.928 39.605 38.000 -0.537 0.000 1.237 329 I HN 0.384 nan 8.210 nan 0.000 0.460 330 P HA -0.202 nan 4.420 nan 0.000 0.215 330 P C 1.468 178.702 177.300 -0.111 0.000 1.153 330 P CA 1.163 64.226 63.100 -0.063 0.000 0.853 330 P CB 0.324 32.000 31.700 -0.041 0.000 0.788 331 E N 0.145 120.275 120.200 -0.116 0.000 2.147 331 E HA -0.243 4.113 4.350 0.010 0.000 0.199 331 E C 1.232 177.753 176.600 -0.133 0.000 1.005 331 E CA 1.339 57.676 56.400 -0.104 0.000 0.810 331 E CB -0.116 29.538 29.700 -0.076 0.000 0.736 331 E HN 0.079 nan 8.360 nan 0.000 0.460 332 K N 0.090 120.373 120.400 -0.195 0.000 2.393 332 K HA 0.039 4.364 4.320 0.010 0.000 0.193 332 K C -0.045 176.444 176.600 -0.184 0.000 1.026 332 K CA 0.222 56.390 56.287 -0.199 0.000 1.064 332 K CB 0.503 32.835 32.500 -0.280 0.000 0.833 332 K HN 0.190 nan 8.250 nan 0.000 0.521 333 E N 0.649 120.748 120.200 -0.169 0.000 2.389 333 E HA -0.223 4.133 4.350 0.010 0.000 0.243 333 E C -0.973 175.535 176.600 -0.153 0.000 1.154 333 E CA 0.277 56.579 56.400 -0.163 0.000 0.723 333 E CB -1.240 28.360 29.700 -0.167 0.000 1.261 333 E HN 0.048 nan 8.360 nan 0.000 0.390 334 L N -0.247 120.889 121.223 -0.145 0.000 2.410 334 L HA 0.774 5.119 4.340 0.010 0.000 0.270 334 L C -0.001 176.810 176.870 -0.100 0.000 0.983 334 L CA 0.188 54.967 54.840 -0.101 0.000 0.822 334 L CB 2.024 44.003 42.059 -0.134 0.000 1.285 334 L HN 0.062 nan 8.230 nan 0.000 0.409 335 G N 4.146 112.916 108.800 -0.049 0.000 2.677 335 G HA2 0.651 4.617 3.960 0.010 0.000 0.291 335 G HA3 0.651 4.617 3.960 0.010 0.000 0.291 335 G C -2.192 172.709 174.900 0.002 0.000 1.435 335 G CA -0.478 44.595 45.100 -0.045 0.000 0.826 335 G HN 0.752 nan 8.290 nan 0.000 0.491 336 I N -0.082 120.491 120.570 0.005 0.000 2.802 336 I HA 0.699 4.874 4.170 0.010 0.000 0.298 336 I C -1.257 174.919 176.117 0.099 0.000 1.176 336 I CA -1.065 60.281 61.300 0.076 0.000 1.025 336 I CB 2.434 40.500 38.000 0.111 0.000 1.243 336 I HN 0.357 nan 8.210 nan 0.000 0.424 337 V N 6.981 126.990 119.914 0.160 0.000 2.577 337 V HA 0.508 4.633 4.120 0.010 0.000 0.303 337 V C -0.538 175.685 176.094 0.215 0.000 1.042 337 V CA -0.450 61.965 62.300 0.190 0.000 0.872 337 V CB 1.724 33.675 31.823 0.213 0.000 0.998 337 V HN 0.637 nan 8.190 nan 0.000 0.423 338 M N 6.212 125.952 119.600 0.234 0.000 2.134 338 M HA 0.618 5.104 4.480 0.010 0.000 0.310 338 M C -1.283 175.122 176.300 0.175 0.000 0.966 338 M CA -0.138 55.298 55.300 0.226 0.000 0.922 338 M CB 1.795 34.575 32.600 0.300 0.000 1.537 338 M HN 0.407 nan 8.290 nan 0.000 0.424 339 L N 2.964 124.193 121.223 0.010 0.000 2.349 339 L HA 0.966 5.311 4.340 0.010 0.000 0.278 339 L C -0.419 176.333 176.870 -0.196 0.000 0.996 339 L CA -0.714 54.009 54.840 -0.196 0.000 0.825 339 L CB 1.732 43.346 42.059 -0.741 0.000 1.243 339 L HN 0.780 nan 8.230 nan 0.000 0.412 340 A N 1.975 124.932 122.820 0.228 0.000 2.401 340 A HA 0.609 4.934 4.320 0.010 0.000 0.310 340 A C -0.245 177.701 177.584 0.605 0.000 1.075 340 A CA -0.734 51.546 52.037 0.405 0.000 0.746 340 A CB 1.236 20.439 19.000 0.338 0.000 1.277 340 A HN 0.762 nan 8.150 nan 0.000 0.425 341 N N 1.012 119.990 118.700 0.463 0.000 2.455 341 N HA 0.151 4.897 4.740 0.010 0.000 0.258 341 N C -0.437 175.023 175.510 -0.082 0.000 1.158 341 N CA -0.109 52.868 53.050 -0.120 0.000 0.893 341 N CB 0.199 38.596 38.487 -0.150 0.000 1.173 341 N HN 0.592 nan 8.380 nan 0.000 0.503 342 K N 0.099 120.563 120.400 0.107 0.000 2.464 342 K HA 0.283 4.609 4.320 0.010 0.000 0.253 342 K C -1.491 175.280 176.600 0.285 0.000 0.933 342 K CA -0.758 55.615 56.287 0.145 0.000 0.801 342 K CB 1.298 33.875 32.500 0.129 0.000 1.271 342 K HN -0.033 nan 8.250 nan 0.000 0.430 343 N N 3.658 122.497 118.700 0.233 0.000 2.401 343 N HA 0.144 4.889 4.740 0.010 0.000 0.255 343 N C -1.531 174.129 175.510 0.249 0.000 1.110 343 N CA 0.004 53.193 53.050 0.232 0.000 0.949 343 N CB 0.067 38.648 38.487 0.156 0.000 1.110 343 N HN 0.506 nan 8.380 nan 0.000 0.490 344 Y N 1.316 121.656 120.300 0.066 0.000 2.630 344 Y HA 0.799 5.355 4.550 0.010 0.000 0.337 344 Y C -2.632 173.283 175.900 0.025 0.000 1.051 344 Y CA -2.956 55.167 58.100 0.037 0.000 1.121 344 Y CB 0.229 38.706 38.460 0.028 0.000 1.299 344 Y HN 0.302 nan 8.280 nan 0.000 0.498 345 P HA 0.117 nan 4.420 nan 0.000 0.269 345 P C -0.012 177.151 177.300 -0.229 0.000 1.209 345 P CA -0.076 62.970 63.100 -0.090 0.000 0.776 345 P CB 0.812 32.506 31.700 -0.010 0.000 0.876 346 N N 2.957 121.534 118.700 -0.204 0.000 2.104 346 N HA -0.132 4.613 4.740 0.010 0.000 0.190 346 N C -0.962 174.428 175.510 -0.201 0.000 1.024 346 N CA 1.926 54.837 53.050 -0.232 0.000 0.853 346 N CB -1.897 36.487 38.487 -0.170 0.000 1.008 346 N HN 0.450 nan 8.380 nan 0.000 0.424 347 P HA -0.003 nan 4.420 nan 0.000 0.220 347 P C 1.067 178.333 177.300 -0.056 0.000 1.148 347 P CA 1.170 64.217 63.100 -0.089 0.000 0.803 347 P CB -0.029 31.635 31.700 -0.060 0.000 0.782 348 A N 0.351 123.158 122.820 -0.022 0.000 1.902 348 A HA -0.212 4.114 4.320 0.010 0.000 0.217 348 A C 2.204 179.846 177.584 0.096 0.000 1.181 348 A CA 1.385 53.467 52.037 0.076 0.000 0.623 348 A CB -0.947 18.175 19.000 0.203 0.000 0.818 348 A HN 0.109 nan 8.150 nan 0.000 0.443 349 R N -0.532 119.960 120.500 -0.014 0.000 2.073 349 R HA -0.082 4.264 4.340 0.010 0.000 0.234 349 R C 1.983 178.208 176.300 -0.124 0.000 1.134 349 R CA 1.572 57.646 56.100 -0.043 0.000 0.952 349 R CB -0.804 29.329 30.300 -0.279 0.000 0.850 349 R HN 0.375 nan 8.270 nan 0.000 0.433 350 V N 1.703 121.447 119.914 -0.284 0.000 2.358 350 V HA -0.222 3.903 4.120 0.010 0.000 0.246 350 V C 1.955 178.125 176.094 0.128 0.000 1.047 350 V CA 2.097 64.289 62.300 -0.179 0.000 1.035 350 V CB -0.606 31.120 31.823 -0.162 0.000 0.658 350 V HN 0.306 nan 8.190 nan 0.000 0.452 351 D N 0.675 121.120 120.400 0.075 0.000 2.092 351 D HA -0.189 4.456 4.640 0.010 0.000 0.193 351 D C 2.140 178.575 176.300 0.225 0.000 0.994 351 D CA 1.757 55.839 54.000 0.138 0.000 0.828 351 D CB -0.201 40.641 40.800 0.071 0.000 0.963 351 D HN 0.342 nan 8.370 nan 0.000 0.450 352 A N 0.425 123.350 122.820 0.176 0.000 1.908 352 A HA -0.039 4.287 4.320 0.010 0.000 0.218 352 A C 2.394 180.122 177.584 0.239 0.000 1.181 352 A CA 2.515 54.655 52.037 0.170 0.000 0.627 352 A CB -1.205 17.874 19.000 0.133 0.000 0.818 352 A HN 0.369 nan 8.150 nan 0.000 0.445 353 A N -1.283 121.750 122.820 0.355 0.000 1.898 353 A HA -0.159 4.167 4.320 0.010 0.000 0.216 353 A C 2.103 180.016 177.584 0.549 0.000 1.181 353 A CA 1.326 53.654 52.037 0.485 0.000 0.620 353 A CB -0.917 18.556 19.000 0.788 0.000 0.819 353 A HN 0.881 nan 8.150 nan 0.000 0.442 354 W N 0.860 122.395 121.300 0.391 0.000 2.335 354 W HA -0.230 4.430 4.660 0.001 0.000 0.311 354 W C 1.846 178.498 176.519 0.222 0.000 1.213 354 W CA 2.165 59.681 57.345 0.285 0.000 1.274 354 W CB -0.325 29.166 29.460 0.050 0.000 1.148 354 W HN 0.389 nan 8.180 nan 0.000 0.498 355 Q N 0.673 120.563 119.800 0.150 0.000 2.112 355 Q HA -0.217 4.129 4.340 0.010 0.000 0.206 355 Q C 2.224 178.181 176.000 -0.072 0.000 0.987 355 Q CA 2.208 58.012 55.803 0.002 0.000 0.858 355 Q CB -1.084 27.709 28.738 0.092 0.000 0.905 355 Q HN 0.506 nan 8.270 nan 0.000 0.420 356 I N 0.045 120.621 120.570 0.010 0.000 2.193 356 I HA -0.234 3.942 4.170 0.010 0.000 0.240 356 I C 2.266 178.361 176.117 -0.036 0.000 1.084 356 I CA 0.788 62.081 61.300 -0.010 0.000 1.365 356 I CB -0.258 37.756 38.000 0.024 0.000 1.064 356 I HN 0.091 nan 8.210 nan 0.000 0.410 357 L N 0.263 121.493 121.223 0.012 0.000 2.093 357 L HA -0.183 4.163 4.340 0.010 0.000 0.208 357 L C 2.233 179.040 176.870 -0.104 0.000 1.085 357 L CA 1.232 56.072 54.840 0.001 0.000 0.755 357 L CB -0.760 41.366 42.059 0.112 0.000 0.904 357 L HN 0.319 nan 8.230 nan 0.000 0.435 358 N N 0.499 119.001 118.700 -0.330 0.000 2.244 358 N HA -0.132 4.614 4.740 0.010 0.000 0.183 358 N C 1.761 177.159 175.510 -0.186 0.000 1.016 358 N CA 1.302 54.093 53.050 -0.432 0.000 0.866 358 N CB 0.031 37.860 38.487 -1.097 0.000 0.980 358 N HN 0.270 nan 8.380 nan 0.000 0.430 359 A N -0.158 122.569 122.820 -0.155 0.000 1.969 359 A HA 0.027 4.353 4.320 0.010 0.000 0.218 359 A C 1.995 179.553 177.584 -0.044 0.000 1.169 359 A CA 0.844 52.833 52.037 -0.079 0.000 0.635 359 A CB -0.354 18.602 19.000 -0.073 0.000 0.810 359 A HN 0.350 nan 8.150 nan 0.000 0.445 360 L N -0.825 120.378 121.223 -0.033 0.000 2.513 360 L HA 0.060 4.406 4.340 0.010 0.000 0.222 360 L C 1.645 178.591 176.870 0.126 0.000 1.096 360 L CA -0.170 54.686 54.840 0.027 0.000 0.857 360 L CB -0.183 41.882 42.059 0.010 0.000 1.026 360 L HN 0.502 nan 8.230 nan 0.000 0.469 361 Q N 0.000 119.831 119.800 0.051 0.000 2.315 361 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 361 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 361 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481