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 1fsw_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALA 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 0.000 177.492 177.584 -0.153 0.000 1.274 4 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 4 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 5 P HA 0.078 nan 4.420 nan 0.000 0.267 5 P C 0.768 177.966 177.300 -0.171 0.000 1.201 5 P CA -0.172 62.794 63.100 -0.224 0.000 0.775 5 P CB 0.602 32.101 31.700 -0.334 0.000 0.854 6 Q N 1.788 121.523 119.800 -0.109 0.000 2.170 6 Q HA -0.246 4.093 4.340 -0.000 0.000 0.203 6 Q C 1.791 177.741 176.000 -0.083 0.000 0.976 6 Q CA 1.792 57.552 55.803 -0.071 0.000 0.858 6 Q CB -0.059 28.650 28.738 -0.049 0.000 0.907 6 Q HN 0.487 nan 8.270 nan 0.000 0.433 7 Q N 0.172 119.893 119.800 -0.131 0.000 2.084 7 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 7 Q C 2.100 178.005 176.000 -0.159 0.000 0.978 7 Q CA 1.721 57.438 55.803 -0.143 0.000 0.844 7 Q CB -0.123 28.499 28.738 -0.193 0.000 0.898 7 Q HN 0.488 nan 8.270 nan 0.000 0.426 8 I N -0.087 120.346 120.570 -0.228 0.000 2.233 8 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 8 I C 1.893 178.009 176.117 -0.002 0.000 1.093 8 I CA 1.258 62.455 61.300 -0.172 0.000 1.380 8 I CB -0.444 37.376 38.000 -0.299 0.000 1.067 8 I HN 0.329 nan 8.210 nan 0.000 0.413 9 N N 0.680 119.420 118.700 0.066 0.000 2.104 9 N HA -0.260 4.480 4.740 -0.000 0.000 0.190 9 N C 1.528 177.100 175.510 0.105 0.000 1.024 9 N CA 1.700 54.862 53.050 0.187 0.000 0.853 9 N CB -0.091 38.474 38.487 0.131 0.000 1.008 9 N HN 0.323 nan 8.380 nan 0.000 0.424 10 D N 0.681 121.103 120.400 0.038 0.000 2.084 10 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 10 D C 1.811 178.138 176.300 0.044 0.000 0.990 10 D CA 0.753 54.780 54.000 0.044 0.000 0.826 10 D CB -0.066 40.738 40.800 0.008 0.000 0.971 10 D HN 0.106 nan 8.370 nan 0.000 0.453 11 I N -0.209 120.356 120.570 -0.008 0.000 2.315 11 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 11 I C 2.067 178.160 176.117 -0.039 0.000 1.117 11 I CA 0.823 62.109 61.300 -0.023 0.000 1.404 11 I CB -0.163 37.809 38.000 -0.047 0.000 1.071 11 I HN 0.003 nan 8.210 nan 0.000 0.419 12 V N 0.074 119.936 119.914 -0.087 0.000 2.307 12 V HA -0.316 3.804 4.120 -0.000 0.000 0.245 12 V C 2.491 178.557 176.094 -0.046 0.000 1.045 12 V CA 2.266 64.458 62.300 -0.181 0.000 1.024 12 V CB -1.027 30.412 31.823 -0.639 0.000 0.651 12 V HN 0.560 nan 8.190 nan 0.000 0.449 13 H N 0.768 119.829 119.070 -0.014 0.000 2.290 13 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 13 H C 2.452 177.773 175.328 -0.012 0.000 1.087 13 H CA 2.046 58.139 56.048 0.076 0.000 1.291 13 H CB -0.055 29.782 29.762 0.124 0.000 1.369 13 H HN 0.241 nan 8.280 nan 0.000 0.492 14 R N -0.964 119.542 120.500 0.010 0.000 2.189 14 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 14 R C 1.783 178.019 176.300 -0.106 0.000 1.092 14 R CA 1.538 57.602 56.100 -0.059 0.000 0.989 14 R CB 0.109 30.419 30.300 0.016 0.000 0.876 14 R HN 0.381 nan 8.270 nan 0.000 0.457 15 T N 0.535 115.027 114.554 -0.103 0.000 2.953 15 T HA 0.102 4.452 4.350 -0.000 0.000 0.247 15 T C 1.748 176.350 174.700 -0.164 0.000 1.029 15 T CA 0.376 62.419 62.100 -0.094 0.000 1.144 15 T CB 0.203 69.045 68.868 -0.043 0.000 0.870 15 T HN -0.006 nan 8.240 nan 0.000 0.446 16 I N 2.680 123.100 120.570 -0.251 0.000 2.406 16 I HA -0.065 4.105 4.170 -0.000 0.000 0.249 16 I C 2.945 178.708 176.117 -0.589 0.000 1.122 16 I CA 1.451 62.502 61.300 -0.415 0.000 1.431 16 I CB -1.732 35.928 38.000 -0.566 0.000 1.087 16 I HN 0.408 nan 8.210 nan 0.000 0.424 17 T N -0.192 113.989 114.554 -0.621 0.000 2.746 17 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 17 T C -0.307 174.166 174.700 -0.379 0.000 1.039 17 T CA 0.931 62.673 62.100 -0.597 0.000 1.142 17 T CB -1.796 66.714 68.868 -0.596 0.000 0.866 17 T HN 0.136 nan 8.240 nan 0.000 0.444 18 P HA 0.088 nan 4.420 nan 0.000 0.219 18 P C 1.715 178.903 177.300 -0.186 0.000 1.150 18 P CA 0.266 63.251 63.100 -0.191 0.000 0.814 18 P CB -0.203 31.413 31.700 -0.140 0.000 0.787 19 L N -0.384 120.709 121.223 -0.217 0.000 1.994 19 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 19 L C 2.138 178.845 176.870 -0.273 0.000 1.071 19 L CA 1.851 56.567 54.840 -0.206 0.000 0.745 19 L CB -1.259 40.681 42.059 -0.199 0.000 0.892 19 L HN -0.136 nan 8.230 nan 0.000 0.431 20 I N -0.455 119.913 120.570 -0.337 0.000 2.208 20 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 20 I C 2.598 178.581 176.117 -0.224 0.000 1.097 20 I CA 1.813 62.922 61.300 -0.319 0.000 1.363 20 I CB -0.399 37.373 38.000 -0.379 0.000 1.051 20 I HN 0.490 nan 8.210 nan 0.000 0.413 21 E N 0.627 120.709 120.200 -0.197 0.000 2.072 21 E HA -0.241 4.109 4.350 -0.000 0.000 0.190 21 E C 2.193 178.728 176.600 -0.108 0.000 0.982 21 E CA 1.052 57.371 56.400 -0.135 0.000 0.803 21 E CB 0.082 29.712 29.700 -0.118 0.000 0.755 21 E HN 0.537 nan 8.360 nan 0.000 0.453 22 Q N -0.329 119.404 119.800 -0.111 0.000 2.167 22 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 22 Q C 1.804 177.763 176.000 -0.068 0.000 0.970 22 Q CA 1.062 56.819 55.803 -0.076 0.000 0.855 22 Q CB 0.196 28.895 28.738 -0.065 0.000 0.911 22 Q HN 0.180 nan 8.270 nan 0.000 0.438 23 Q N 0.002 119.736 119.800 -0.111 0.000 2.282 23 Q HA 0.099 4.439 4.340 -0.000 0.000 0.206 23 Q C -0.382 175.566 176.000 -0.087 0.000 0.878 23 Q CA 0.142 55.887 55.803 -0.096 0.000 0.944 23 Q CB 0.763 29.378 28.738 -0.204 0.000 1.100 23 Q HN 0.273 nan 8.270 nan 0.000 0.509 24 K N 0.906 121.248 120.400 -0.096 0.000 3.150 24 K HA -0.171 4.148 4.320 -0.000 0.000 0.267 24 K C -0.498 176.056 176.600 -0.075 0.000 1.028 24 K CA 0.291 56.534 56.287 -0.075 0.000 0.753 24 K CB -2.053 30.422 32.500 -0.042 0.000 1.288 24 K HN 0.276 nan 8.250 nan 0.000 0.473 25 I N 1.012 121.512 120.570 -0.118 0.000 2.452 25 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 25 I C -0.920 175.178 176.117 -0.032 0.000 1.079 25 I CA -1.983 59.266 61.300 -0.086 0.000 1.387 25 I CB 0.693 38.585 38.000 -0.180 0.000 1.404 25 I HN 0.007 nan 8.210 nan 0.000 0.522 26 P HA -0.036 nan 4.420 nan 0.000 0.215 26 P C 0.422 177.784 177.300 0.103 0.000 1.157 26 P CA 0.579 63.680 63.100 0.002 0.000 0.863 26 P CB 0.272 31.903 31.700 -0.116 0.000 0.787 27 G N -1.432 107.489 108.800 0.203 0.000 2.706 27 G HA2 0.687 4.647 3.960 -0.000 0.000 0.297 27 G HA3 0.687 4.647 3.960 -0.000 0.000 0.297 27 G C -1.871 173.286 174.900 0.429 0.000 1.403 27 G CA -0.379 44.910 45.100 0.316 0.000 0.954 27 G HN 0.058 nan 8.290 nan 0.000 0.500 28 M N 1.131 121.018 119.600 0.478 0.000 2.465 28 M HA 0.722 5.202 4.480 -0.000 0.000 0.284 28 M C -1.552 175.050 176.300 0.503 0.000 1.212 28 M CA -0.604 54.965 55.300 0.448 0.000 0.910 28 M CB 2.289 35.074 32.600 0.308 0.000 1.725 28 M HN 1.033 nan 8.290 nan 0.000 0.477 29 A N 3.145 126.123 122.820 0.262 0.000 2.414 29 A HA 0.882 5.202 4.320 -0.000 0.000 0.306 29 A C -1.803 175.952 177.584 0.286 0.000 1.054 29 A CA -0.620 51.575 52.037 0.264 0.000 0.724 29 A CB 1.907 20.990 19.000 0.139 0.000 1.267 29 A HN 0.636 nan 8.150 nan 0.000 0.418 30 V N 0.739 120.911 119.914 0.430 0.000 2.841 30 V HA 0.812 4.932 4.120 -0.000 0.000 0.310 30 V C -0.014 176.390 176.094 0.516 0.000 1.090 30 V CA -0.160 62.408 62.300 0.446 0.000 0.930 30 V CB 1.943 34.067 31.823 0.502 0.000 1.014 30 V HN 1.499 nan 8.190 nan 0.000 0.425 31 A N 3.818 126.873 122.820 0.392 0.000 2.356 31 A HA 0.894 5.214 4.320 -0.000 0.000 0.310 31 A C -1.241 176.491 177.584 0.247 0.000 1.075 31 A CA -0.551 51.667 52.037 0.302 0.000 0.746 31 A CB 1.848 20.990 19.000 0.236 0.000 1.221 31 A HN 0.671 nan 8.150 nan 0.000 0.443 32 V N 3.364 123.440 119.914 0.269 0.000 2.448 32 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 32 V C -0.895 175.319 176.094 0.200 0.000 1.025 32 V CA -0.303 62.148 62.300 0.252 0.000 0.859 32 V CB 1.392 33.414 31.823 0.333 0.000 0.988 32 V HN 0.728 nan 8.190 nan 0.000 0.431 33 I N 5.815 126.459 120.570 0.123 0.000 2.312 33 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 33 I C -0.706 175.513 176.117 0.169 0.000 1.008 33 I CA -0.292 61.049 61.300 0.068 0.000 1.226 33 I CB 0.793 38.766 38.000 -0.045 0.000 1.371 33 I HN 0.571 nan 8.210 nan 0.000 0.468 34 Y N 5.501 125.881 120.300 0.134 0.000 2.331 34 Y HA 0.352 4.902 4.550 0.000 0.000 0.334 34 Y C 0.375 176.332 175.900 0.095 0.000 0.960 34 Y CA -0.857 57.318 58.100 0.126 0.000 1.130 34 Y CB 1.001 39.568 38.460 0.179 0.000 1.164 34 Y HN 0.673 nan 8.280 nan 0.000 0.458 35 Q N 4.478 123.983 119.800 -0.491 0.000 2.453 35 Q HA -0.258 4.082 4.340 -0.000 0.000 0.294 35 Q C 1.087 176.983 176.000 -0.173 0.000 1.295 35 Q CA 1.121 56.696 55.803 -0.381 0.000 0.853 35 Q CB -1.549 26.926 28.738 -0.438 0.000 1.193 35 Q HN 1.356 nan 8.270 nan 0.000 0.461 36 G N -0.558 108.157 108.800 -0.141 0.000 2.189 36 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.267 36 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.267 36 G C 0.009 174.846 174.900 -0.105 0.000 0.975 36 G CA 0.911 45.939 45.100 -0.120 0.000 0.644 36 G HN 0.327 nan 8.290 nan 0.000 0.537 37 K N 1.306 121.659 120.400 -0.079 0.000 2.164 37 K HA 0.532 4.852 4.320 -0.000 0.000 0.258 37 K C -2.562 173.825 176.600 -0.354 0.000 0.951 37 K CA -2.000 54.174 56.287 -0.188 0.000 0.844 37 K CB 2.749 35.151 32.500 -0.163 0.000 1.099 37 K HN 0.068 nan 8.250 nan 0.000 0.435 38 P HA 0.186 nan 4.420 nan 0.000 0.286 38 P C -1.466 175.151 177.300 -1.138 0.000 1.261 38 P CA -0.376 62.323 63.100 -0.668 0.000 0.821 38 P CB 0.618 31.976 31.700 -0.570 0.000 1.013 39 Y N 1.030 121.017 120.300 -0.521 0.000 2.346 39 Y HA 0.409 4.959 4.550 -0.000 0.000 0.332 39 Y C -0.065 175.454 175.900 -0.635 0.000 0.985 39 Y CA -0.444 57.370 58.100 -0.477 0.000 1.112 39 Y CB 1.647 40.009 38.460 -0.164 0.000 1.170 39 Y HN 0.288 nan 8.280 nan 0.000 0.447 40 Y N 2.686 122.769 120.300 -0.361 0.000 2.457 40 Y HA 0.740 5.290 4.550 -0.000 0.000 0.333 40 Y C -0.897 174.544 175.900 -0.766 0.000 1.119 40 Y CA -1.233 56.665 58.100 -0.338 0.000 1.143 40 Y CB 1.481 39.845 38.460 -0.160 0.000 1.230 40 Y HN 0.360 nan 8.280 nan 0.000 0.469 41 F N -0.180 119.818 119.950 0.080 0.000 2.591 41 F HA 0.640 5.167 4.527 -0.000 0.000 0.309 41 F C -0.462 175.082 175.800 -0.427 0.000 1.098 41 F CA -1.034 56.786 58.000 -0.299 0.000 0.937 41 F CB 2.340 41.123 39.000 -0.362 0.000 1.250 41 F HN 0.394 nan 8.300 nan 0.000 0.447 42 T N -1.482 112.743 114.554 -0.547 0.000 2.916 42 T HA 0.706 5.056 4.350 -0.000 0.000 0.305 42 T C -1.648 172.794 174.700 -0.429 0.000 1.119 42 T CA -0.764 61.178 62.100 -0.262 0.000 1.008 42 T CB 1.884 70.726 68.868 -0.044 0.000 1.129 42 T HN 0.623 nan 8.240 nan 0.000 0.480 43 W N 0.253 121.644 121.300 0.152 0.000 3.167 43 W HA 0.530 5.190 4.660 -0.000 0.000 0.324 43 W C 0.745 177.287 176.519 0.040 0.000 1.230 43 W CA -0.135 57.256 57.345 0.077 0.000 1.184 43 W CB 1.611 31.106 29.460 0.058 0.000 1.414 43 W HN 1.397 nan 8.180 nan 0.000 0.551 44 G N 0.996 109.885 108.800 0.148 0.000 2.645 44 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.239 44 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.239 44 G C -1.548 173.298 174.900 -0.090 0.000 1.331 44 G CA -0.476 44.571 45.100 -0.088 0.000 0.890 44 G HN 0.537 nan 8.290 nan 0.000 0.572 45 Y N 0.123 120.506 120.300 0.139 0.000 2.387 45 Y HA 0.547 5.097 4.550 -0.000 0.000 0.336 45 Y C 1.392 177.391 175.900 0.165 0.000 1.067 45 Y CA -0.368 57.807 58.100 0.124 0.000 1.114 45 Y CB 1.945 40.444 38.460 0.064 0.000 1.208 45 Y HN 0.807 nan 8.280 nan 0.000 0.458 46 A N 0.981 124.008 122.820 0.345 0.000 1.984 46 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 46 A C 0.211 177.992 177.584 0.329 0.000 1.173 46 A CA 1.050 53.231 52.037 0.240 0.000 0.673 46 A CB 0.127 19.208 19.000 0.134 0.000 0.830 46 A HN 0.679 nan 8.150 nan 0.000 0.453 47 D N -0.895 119.693 120.400 0.313 0.000 2.575 47 D HA 0.407 5.047 4.640 -0.000 0.000 0.250 47 D C 0.588 176.950 176.300 0.102 0.000 1.279 47 D CA -0.436 53.765 54.000 0.335 0.000 0.925 47 D CB 0.909 41.890 40.800 0.302 0.000 1.261 47 D HN 0.140 nan 8.370 nan 0.000 0.567 48 I N 2.306 122.928 120.570 0.087 0.000 2.202 48 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 48 I C 2.455 178.432 176.117 -0.233 0.000 1.091 48 I CA 1.080 62.268 61.300 -0.187 0.000 1.368 48 I CB -0.076 37.758 38.000 -0.276 0.000 1.058 48 I HN 0.433 nan 8.210 nan 0.000 0.410 49 A N 0.458 123.205 122.820 -0.121 0.000 1.877 49 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 49 A C 2.160 179.664 177.584 -0.135 0.000 1.186 49 A CA 1.510 53.470 52.037 -0.128 0.000 0.620 49 A CB -0.294 18.634 19.000 -0.120 0.000 0.822 49 A HN 0.173 nan 8.150 nan 0.000 0.443 50 K N -0.391 119.947 120.400 -0.104 0.000 2.487 50 K HA 0.063 4.383 4.320 -0.000 0.000 0.192 50 K C -0.135 176.373 176.600 -0.154 0.000 1.027 50 K CA 0.197 56.436 56.287 -0.081 0.000 1.054 50 K CB -0.092 32.409 32.500 0.001 0.000 0.824 50 K HN 0.549 nan 8.250 nan 0.000 0.510 51 K N 1.312 121.498 120.400 -0.356 0.000 3.071 51 K HA -0.233 4.087 4.320 -0.000 0.000 0.262 51 K C -0.031 176.413 176.600 -0.258 0.000 0.977 51 K CA 0.479 56.376 56.287 -0.651 0.000 0.721 51 K CB -1.136 31.150 32.500 -0.357 0.000 1.293 51 K HN 0.351 nan 8.250 nan 0.000 0.475 52 Q N 1.194 120.936 119.800 -0.097 0.000 2.296 52 Q HA 0.213 4.553 4.340 -0.000 0.000 0.257 52 Q C -2.251 173.925 176.000 0.293 0.000 0.942 52 Q CA -2.156 53.711 55.803 0.107 0.000 0.939 52 Q CB 1.138 29.936 28.738 0.100 0.000 1.198 52 Q HN 0.000 nan 8.270 nan 0.000 0.429 53 P HA -0.022 nan 4.420 nan 0.000 0.271 53 P C -0.470 176.959 177.300 0.215 0.000 1.218 53 P CA -0.174 63.105 63.100 0.299 0.000 0.780 53 P CB 0.993 32.809 31.700 0.194 0.000 0.901 54 V N 3.299 123.345 119.914 0.221 0.000 2.572 54 V HA 0.200 4.320 4.120 -0.000 0.000 0.291 54 V C 1.281 177.477 176.094 0.170 0.000 1.039 54 V CA 0.736 63.175 62.300 0.232 0.000 1.055 54 V CB 0.503 32.536 31.823 0.351 0.000 0.969 54 V HN 0.879 nan 8.190 nan 0.000 0.482 55 T N 1.711 116.351 114.554 0.144 0.000 2.773 55 T HA 0.348 4.697 4.350 -0.000 0.000 0.278 55 T C 0.432 175.178 174.700 0.076 0.000 1.011 55 T CA -0.680 61.465 62.100 0.075 0.000 1.014 55 T CB 1.621 70.506 68.868 0.029 0.000 1.293 55 T HN 0.445 nan 8.240 nan 0.000 0.554 56 Q N -0.331 119.454 119.800 -0.025 0.000 2.482 56 Q HA 0.054 4.394 4.340 -0.000 0.000 0.209 56 Q C 1.612 177.553 176.000 -0.099 0.000 0.961 56 Q CA 0.792 56.532 55.803 -0.105 0.000 0.945 56 Q CB -0.010 28.558 28.738 -0.284 0.000 1.012 56 Q HN 0.633 nan 8.270 nan 0.000 0.515 57 Q N -0.733 119.030 119.800 -0.062 0.000 2.281 57 Q HA 0.097 4.436 4.340 -0.000 0.000 0.215 57 Q C -0.105 175.888 176.000 -0.011 0.000 0.867 57 Q CA 0.027 55.767 55.803 -0.105 0.000 0.940 57 Q CB 1.040 29.696 28.738 -0.135 0.000 1.111 57 Q HN 0.109 nan 8.270 nan 0.000 0.513 58 T N 1.873 116.469 114.554 0.069 0.000 2.888 58 T HA 0.178 4.528 4.350 -0.000 0.000 0.301 58 T C -0.010 174.754 174.700 0.107 0.000 1.001 58 T CA 0.232 62.370 62.100 0.063 0.000 1.147 58 T CB 0.434 69.336 68.868 0.057 0.000 0.931 58 T HN 0.119 nan 8.240 nan 0.000 0.541 59 L N 3.876 125.111 121.223 0.020 0.000 2.292 59 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 59 L C -0.537 176.331 176.870 -0.003 0.000 1.065 59 L CA -0.594 54.275 54.840 0.047 0.000 0.806 59 L CB 0.545 42.552 42.059 -0.086 0.000 1.175 59 L HN 0.536 nan 8.230 nan 0.000 0.431 60 F N 0.527 120.506 119.950 0.048 0.000 2.538 60 F HA 0.353 4.880 4.527 -0.000 0.000 0.325 60 F C 0.406 175.982 175.800 -0.374 0.000 1.066 60 F CA -0.858 57.131 58.000 -0.018 0.000 0.946 60 F CB 1.521 40.650 39.000 0.214 0.000 1.199 60 F HN 0.379 nan 8.300 nan 0.000 0.473 61 E N 2.570 122.256 120.200 -0.857 0.000 2.217 61 E HA 0.158 4.508 4.350 -0.000 0.000 0.279 61 E C 0.591 177.105 176.600 -0.142 0.000 1.068 61 E CA -0.032 56.042 56.400 -0.544 0.000 0.882 61 E CB 0.725 29.992 29.700 -0.723 0.000 1.039 61 E HN 0.607 nan 8.360 nan 0.000 0.418 62 L N 3.010 124.230 121.223 -0.005 0.000 2.376 62 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 62 L C 1.455 178.424 176.870 0.164 0.000 1.133 62 L CA 0.613 55.523 54.840 0.117 0.000 0.816 62 L CB -0.931 41.203 42.059 0.125 0.000 0.933 62 L HN 0.897 nan 8.230 nan 0.000 0.449 63 G N 0.226 109.121 108.800 0.158 0.000 2.574 63 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.286 63 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.286 63 G C 0.802 175.852 174.900 0.250 0.000 1.212 63 G CA 0.318 45.546 45.100 0.213 0.000 0.979 63 G HN 0.182 nan 8.290 nan 0.000 0.557 64 S N -0.251 115.600 115.700 0.250 0.000 2.500 64 S HA 0.032 4.502 4.470 -0.000 0.000 0.239 64 S C 2.375 177.114 174.600 0.230 0.000 0.989 64 S CA 1.295 59.659 58.200 0.274 0.000 0.951 64 S CB -0.139 63.262 63.200 0.335 0.000 0.759 64 S HN 0.755 nan 8.310 nan 0.000 0.523 65 V N 1.580 121.619 119.914 0.209 0.000 2.867 65 V HA -0.128 3.992 4.120 -0.000 0.000 0.260 65 V C 2.093 178.316 176.094 0.215 0.000 1.099 65 V CA 1.395 63.801 62.300 0.176 0.000 1.122 65 V CB -0.745 31.210 31.823 0.219 0.000 0.708 65 V HN 0.453 nan 8.190 nan 0.000 0.490 66 S N -0.228 115.624 115.700 0.253 0.000 2.419 66 S HA -0.212 4.258 4.470 -0.000 0.000 0.233 66 S C 1.903 176.672 174.600 0.282 0.000 1.016 66 S CA 1.198 59.580 58.200 0.304 0.000 0.974 66 S CB -0.246 63.062 63.200 0.181 0.000 0.786 66 S HN 0.639 nan 8.310 nan 0.000 0.492 67 K N 0.980 121.498 120.400 0.197 0.000 2.280 67 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 67 K C 2.398 179.038 176.600 0.067 0.000 1.047 67 K CA 1.558 57.943 56.287 0.163 0.000 0.942 67 K CB -0.432 32.187 32.500 0.197 0.000 0.739 67 K HN 0.610 nan 8.250 nan 0.000 0.457 68 T N -1.434 113.066 114.554 -0.090 0.000 2.904 68 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 68 T C 1.710 176.423 174.700 0.022 0.000 1.059 68 T CA 0.734 62.597 62.100 -0.395 0.000 1.137 68 T CB -0.303 67.901 68.868 -1.107 0.000 0.879 68 T HN 0.019 nan 8.240 nan 0.000 0.467 69 F N 2.126 122.127 119.950 0.084 0.000 2.163 69 F HA 0.076 4.603 4.527 -0.000 0.000 0.297 69 F C 2.989 178.844 175.800 0.092 0.000 1.094 69 F CA 1.247 59.253 58.000 0.010 0.000 1.290 69 F CB -1.019 37.863 39.000 -0.197 0.000 1.017 69 F HN 0.123 nan 8.300 nan 0.000 0.483 70 T N -0.538 114.212 114.554 0.327 0.000 2.746 70 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 70 T C 2.358 177.248 174.700 0.315 0.000 1.039 70 T CA 1.409 63.710 62.100 0.336 0.000 1.142 70 T CB -1.011 68.059 68.868 0.338 0.000 0.866 70 T HN 0.441 nan 8.240 nan 0.000 0.444 71 G N 0.990 109.945 108.800 0.258 0.000 2.421 71 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.216 71 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.216 71 G C 1.695 176.759 174.900 0.272 0.000 1.171 71 G CA 0.839 46.087 45.100 0.246 0.000 0.775 71 G HN 0.439 nan 8.290 nan 0.000 0.543 72 V N 0.627 120.712 119.914 0.285 0.000 2.427 72 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 72 V C 2.661 178.876 176.094 0.201 0.000 1.051 72 V CA 1.520 63.994 62.300 0.291 0.000 1.048 72 V CB -0.342 31.756 31.823 0.457 0.000 0.666 72 V HN 0.341 nan 8.190 nan 0.000 0.456 73 L N 1.289 122.603 121.223 0.152 0.000 2.093 73 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 73 L C 2.284 179.163 176.870 0.015 0.000 1.085 73 L CA 2.334 57.183 54.840 0.014 0.000 0.755 73 L CB -1.167 40.816 42.059 -0.127 0.000 0.904 73 L HN 0.256 nan 8.230 nan 0.000 0.435 74 G N -1.121 107.744 108.800 0.108 0.000 2.402 74 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 74 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 74 G C 1.523 176.525 174.900 0.170 0.000 1.162 74 G CA 0.498 45.670 45.100 0.119 0.000 0.777 74 G HN 0.569 nan 8.290 nan 0.000 0.539 75 G N 0.720 109.638 108.800 0.198 0.000 2.440 75 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 75 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 75 G C 1.453 176.411 174.900 0.098 0.000 1.154 75 G CA 1.415 46.609 45.100 0.158 0.000 0.767 75 G HN 0.509 nan 8.290 nan 0.000 0.552 76 D N 0.507 120.952 120.400 0.075 0.000 2.144 76 D HA 0.043 4.683 4.640 -0.000 0.000 0.199 76 D C 2.618 178.922 176.300 0.007 0.000 0.984 76 D CA 1.425 55.445 54.000 0.035 0.000 0.834 76 D CB -0.257 40.553 40.800 0.018 0.000 0.955 76 D HN 0.252 nan 8.370 nan 0.000 0.465 77 A N -0.068 122.745 122.820 -0.013 0.000 1.930 77 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 77 A C 2.307 179.884 177.584 -0.010 0.000 1.175 77 A CA 0.900 52.912 52.037 -0.042 0.000 0.627 77 A CB -0.662 18.274 19.000 -0.106 0.000 0.815 77 A HN 0.374 nan 8.150 nan 0.000 0.443 78 I N -0.153 120.432 120.570 0.025 0.000 2.179 78 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 78 I C 2.951 179.092 176.117 0.041 0.000 1.088 78 I CA 1.099 62.427 61.300 0.047 0.000 1.357 78 I CB -0.357 37.693 38.000 0.083 0.000 1.051 78 I HN 0.331 nan 8.210 nan 0.000 0.409 79 A N 0.772 123.615 122.820 0.039 0.000 1.978 79 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 79 A C 2.288 179.882 177.584 0.018 0.000 1.170 79 A CA 1.454 53.509 52.037 0.030 0.000 0.636 79 A CB -0.585 18.433 19.000 0.029 0.000 0.810 79 A HN 0.364 nan 8.150 nan 0.000 0.448 80 R N -1.428 119.079 120.500 0.010 0.000 2.323 80 R HA 0.160 4.500 4.340 -0.000 0.000 0.198 80 R C 1.357 177.663 176.300 0.009 0.000 0.988 80 R CA 0.514 56.615 56.100 0.003 0.000 1.041 80 R CB -0.196 30.098 30.300 -0.011 0.000 0.926 80 R HN 0.691 nan 8.270 nan 0.000 0.476 81 G N 1.107 109.918 108.800 0.019 0.000 2.162 81 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 81 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 81 G C 0.597 175.520 174.900 0.037 0.000 0.976 81 G CA 0.635 45.753 45.100 0.030 0.000 0.655 81 G HN 0.453 nan 8.290 nan 0.000 0.533 82 E N -0.462 119.752 120.200 0.022 0.000 2.158 82 E HA 0.233 4.583 4.350 -0.000 0.000 0.191 82 E C 1.519 178.155 176.600 0.061 0.000 0.982 82 E CA 1.194 57.611 56.400 0.027 0.000 0.823 82 E CB 0.104 29.793 29.700 -0.017 0.000 0.766 82 E HN 0.915 nan 8.360 nan 0.000 0.468 83 I N -3.001 117.585 120.570 0.027 0.000 3.191 83 I HA 0.497 4.667 4.170 -0.000 0.000 0.313 83 I C -1.458 174.710 176.117 0.085 0.000 1.193 83 I CA -1.295 60.024 61.300 0.031 0.000 0.968 83 I CB 2.291 40.129 38.000 -0.270 0.000 1.262 83 I HN -0.359 nan 8.210 nan 0.000 0.456 84 K N 2.337 122.827 120.400 0.150 0.000 2.422 84 K HA 0.511 4.831 4.320 -0.000 0.000 0.251 84 K C -0.052 176.630 176.600 0.138 0.000 0.933 84 K CA -0.741 55.626 56.287 0.132 0.000 0.798 84 K CB 2.884 35.467 32.500 0.137 0.000 1.238 84 K HN 0.594 nan 8.250 nan 0.000 0.428 85 L N 1.034 122.316 121.223 0.099 0.000 2.376 85 L HA -0.126 4.213 4.340 -0.000 0.000 0.219 85 L C 1.790 178.694 176.870 0.056 0.000 1.133 85 L CA 1.086 55.964 54.840 0.064 0.000 0.816 85 L CB -0.226 41.817 42.059 -0.027 0.000 0.933 85 L HN 0.700 nan 8.230 nan 0.000 0.449 86 S N -2.783 112.963 115.700 0.076 0.000 2.562 86 S HA 0.028 4.498 4.470 -0.000 0.000 0.221 86 S C 0.527 175.193 174.600 0.110 0.000 0.975 86 S CA -0.295 57.947 58.200 0.069 0.000 0.918 86 S CB -0.286 62.952 63.200 0.062 0.000 0.772 86 S HN 0.209 nan 8.310 nan 0.000 0.531 87 D N 3.976 124.478 120.400 0.171 0.000 2.304 87 D HA 0.338 4.978 4.640 -0.000 0.000 0.247 87 D C -2.378 174.061 176.300 0.232 0.000 1.089 87 D CA -1.694 52.428 54.000 0.204 0.000 0.910 87 D CB 0.848 41.835 40.800 0.313 0.000 1.199 87 D HN 0.179 nan 8.370 nan 0.000 0.426 88 P HA 0.021 nan 4.420 nan 0.000 0.272 88 P C 0.553 178.002 177.300 0.249 0.000 1.223 88 P CA -0.192 63.029 63.100 0.203 0.000 0.784 88 P CB 0.739 32.524 31.700 0.142 0.000 0.923 89 T N 0.928 115.660 114.554 0.296 0.000 2.759 89 T HA -0.110 4.239 4.350 -0.000 0.000 0.269 89 T C 1.669 176.495 174.700 0.210 0.000 1.042 89 T CA 2.008 64.286 62.100 0.297 0.000 1.140 89 T CB -0.853 68.190 68.868 0.292 0.000 0.864 89 T HN 0.508 nan 8.240 nan 0.000 0.455 90 T N 1.382 116.011 114.554 0.126 0.000 2.929 90 T HA -0.052 4.298 4.350 -0.000 0.000 0.271 90 T C 1.858 176.555 174.700 -0.006 0.000 1.085 90 T CA 0.961 63.085 62.100 0.040 0.000 1.125 90 T CB -0.133 68.749 68.868 0.024 0.000 0.874 90 T HN 0.452 nan 8.240 nan 0.000 0.494 91 K N 0.349 120.693 120.400 -0.093 0.000 2.097 91 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 91 K C 1.047 177.368 176.600 -0.465 0.000 1.049 91 K CA 1.403 57.477 56.287 -0.354 0.000 0.933 91 K CB -0.089 32.043 32.500 -0.613 0.000 0.717 91 K HN 0.456 nan 8.250 nan 0.000 0.442 92 Y N -2.592 117.746 120.300 0.064 0.000 2.458 92 Y HA 0.150 4.700 4.550 -0.000 0.000 0.256 92 Y C 0.109 176.066 175.900 0.095 0.000 1.159 92 Y CA -0.687 57.437 58.100 0.041 0.000 1.261 92 Y CB 0.522 38.978 38.460 -0.008 0.000 1.119 92 Y HN 0.122 nan 8.280 nan 0.000 0.524 93 W N 2.390 123.682 121.300 -0.013 0.000 1.949 93 W HA 0.414 5.074 4.660 -0.000 0.000 0.299 93 W C -2.550 173.911 176.519 -0.095 0.000 0.959 93 W CA -3.668 53.631 57.345 -0.076 0.000 1.665 93 W CB 0.898 30.267 29.460 -0.153 0.000 1.829 93 W HN -0.088 nan 8.180 nan 0.000 0.375 94 P HA -0.220 nan 4.420 nan 0.000 0.218 94 P C 1.080 178.337 177.300 -0.070 0.000 1.146 94 P CA 2.078 65.188 63.100 0.016 0.000 0.813 94 P CB 0.381 32.099 31.700 0.031 0.000 0.778 95 E N -1.175 118.969 120.200 -0.093 0.000 2.347 95 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 95 E C 0.447 176.772 176.600 -0.459 0.000 1.008 95 E CA 0.055 56.328 56.400 -0.210 0.000 0.852 95 E CB -0.353 29.290 29.700 -0.096 0.000 0.783 95 E HN 0.133 nan 8.360 nan 0.000 0.505 96 L N 2.044 122.839 121.223 -0.714 0.000 2.395 96 L HA 0.038 4.378 4.340 -0.000 0.000 0.268 96 L C 0.996 177.642 176.870 -0.373 0.000 1.223 96 L CA 0.494 54.857 54.840 -0.796 0.000 1.093 96 L CB -0.079 41.294 42.059 -1.144 0.000 1.349 96 L HN -0.045 nan 8.230 nan 0.000 0.427 97 T N -0.466 113.955 114.554 -0.222 0.000 3.065 97 T HA 0.317 4.667 4.350 -0.000 0.000 0.252 97 T C 0.951 175.661 174.700 0.016 0.000 1.099 97 T CA 0.223 62.276 62.100 -0.077 0.000 1.063 97 T CB -0.060 68.770 68.868 -0.063 0.000 0.948 97 T HN 0.540 nan 8.240 nan 0.000 0.506 98 A N 2.838 125.693 122.820 0.058 0.000 2.565 98 A HA 0.239 4.559 4.320 -0.000 0.000 0.237 98 A C 1.687 179.389 177.584 0.197 0.000 1.053 98 A CA 0.058 52.185 52.037 0.149 0.000 0.755 98 A CB 0.163 19.301 19.000 0.230 0.000 0.980 98 A HN 0.670 nan 8.150 nan 0.000 0.506 99 K N 1.996 122.456 120.400 0.100 0.000 2.218 99 K HA -0.253 4.067 4.320 -0.000 0.000 0.205 99 K C 1.418 178.050 176.600 0.053 0.000 1.046 99 K CA 1.689 58.017 56.287 0.069 0.000 0.933 99 K CB -0.106 32.406 32.500 0.020 0.000 0.728 99 K HN 0.819 nan 8.250 nan 0.000 0.454 100 Q N 0.220 120.023 119.800 0.006 0.000 2.500 100 Q HA -0.146 4.194 4.340 -0.000 0.000 0.213 100 Q C 0.701 176.600 176.000 -0.169 0.000 0.974 100 Q CA 1.031 56.747 55.803 -0.146 0.000 0.918 100 Q CB -0.368 28.177 28.738 -0.321 0.000 0.980 100 Q HN 0.603 nan 8.270 nan 0.000 0.505 101 W N 1.582 122.931 121.300 0.081 0.000 3.139 101 W HA 0.212 4.872 4.660 -0.000 0.000 0.260 101 W C 0.021 176.599 176.519 0.099 0.000 1.312 101 W CA -0.607 56.809 57.345 0.119 0.000 1.606 101 W CB 0.086 29.597 29.460 0.084 0.000 1.118 101 W HN 0.063 nan 8.180 nan 0.000 0.675 102 N N 0.178 119.002 118.700 0.207 0.000 2.468 102 N HA 0.329 5.069 4.740 -0.000 0.000 0.265 102 N C 1.053 176.649 175.510 0.144 0.000 1.199 102 N CA 1.874 55.020 53.050 0.160 0.000 0.928 102 N CB 0.700 39.248 38.487 0.102 0.000 1.059 102 N HN 0.160 nan 8.380 nan 0.000 0.467 103 G N 2.039 110.945 108.800 0.177 0.000 2.195 103 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 103 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 103 G C 0.118 175.185 174.900 0.278 0.000 0.984 103 G CA -0.384 44.831 45.100 0.193 0.000 0.633 103 G HN 0.521 nan 8.290 nan 0.000 0.525 104 I N 3.033 123.786 120.570 0.304 0.000 2.312 104 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 104 I C 1.212 177.627 176.117 0.498 0.000 1.031 104 I CA 0.187 61.741 61.300 0.423 0.000 1.293 104 I CB 1.071 39.273 38.000 0.335 0.000 1.403 104 I HN 0.318 nan 8.210 nan 0.000 0.484 105 T N 3.112 118.007 114.554 0.567 0.000 2.923 105 T HA 0.443 4.793 4.350 -0.000 0.000 0.281 105 T C 1.216 176.054 174.700 0.230 0.000 0.995 105 T CA -0.863 61.403 62.100 0.276 0.000 0.985 105 T CB 1.462 70.373 68.868 0.071 0.000 1.114 105 T HN 0.412 nan 8.240 nan 0.000 0.548 106 L N 0.265 121.610 121.223 0.204 0.000 2.131 106 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 106 L C 2.524 179.410 176.870 0.027 0.000 1.092 106 L CA 0.807 55.780 54.840 0.223 0.000 0.759 106 L CB -0.759 41.469 42.059 0.282 0.000 0.903 106 L HN 0.597 nan 8.230 nan 0.000 0.435 107 L N -0.524 120.653 121.223 -0.076 0.000 2.012 107 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 107 L C 2.710 179.519 176.870 -0.102 0.000 1.073 107 L CA 1.924 56.641 54.840 -0.205 0.000 0.748 107 L CB -0.807 41.134 42.059 -0.197 0.000 0.891 107 L HN 0.247 nan 8.230 nan 0.000 0.431 108 H N -0.298 118.832 119.070 0.101 0.000 2.353 108 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 108 H C 2.376 177.698 175.328 -0.009 0.000 1.090 108 H CA 2.011 58.109 56.048 0.084 0.000 1.327 108 H CB -0.445 29.393 29.762 0.126 0.000 1.383 108 H HN 0.379 nan 8.280 nan 0.000 0.508 109 L N 0.119 121.428 121.223 0.143 0.000 2.017 109 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 109 L C 2.861 179.653 176.870 -0.131 0.000 1.073 109 L CA 1.064 55.952 54.840 0.079 0.000 0.745 109 L CB -0.592 41.580 42.059 0.189 0.000 0.894 109 L HN 0.207 nan 8.230 nan 0.000 0.432 110 A N -0.234 122.335 122.820 -0.418 0.000 2.019 110 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 110 A C 2.094 179.262 177.584 -0.692 0.000 1.164 110 A CA 2.000 53.558 52.037 -0.799 0.000 0.644 110 A CB -0.672 17.413 19.000 -1.525 0.000 0.805 110 A HN 0.533 nan 8.150 nan 0.000 0.449 111 T N -6.350 107.900 114.554 -0.507 0.000 3.129 111 T HA 0.320 4.669 4.350 -0.000 0.000 0.267 111 T C 0.310 174.759 174.700 -0.418 0.000 1.018 111 T CA 0.269 62.082 62.100 -0.478 0.000 0.903 111 T CB -0.777 68.092 68.868 0.003 0.000 1.067 111 T HN 0.694 nan 8.240 nan 0.000 0.549 112 Y N 0.891 121.171 120.300 -0.033 0.000 4.272 112 Y HA -0.277 4.273 4.550 -0.000 0.000 0.232 112 Y C 1.137 176.996 175.900 -0.069 0.000 1.149 112 Y CA 0.526 58.608 58.100 -0.029 0.000 1.961 112 Y CB -2.924 35.538 38.460 0.003 0.000 1.611 112 Y HN 0.585 nan 8.280 nan 0.000 0.682 113 T N -4.039 110.501 114.554 -0.023 0.000 3.215 113 T HA 0.660 5.010 4.350 -0.000 0.000 0.271 113 T C 1.339 176.008 174.700 -0.053 0.000 1.012 113 T CA 0.142 62.155 62.100 -0.145 0.000 0.899 113 T CB 0.820 69.350 68.868 -0.565 0.000 1.089 113 T HN 0.475 nan 8.240 nan 0.000 0.552 114 A N 1.314 124.163 122.820 0.048 0.000 2.121 114 A HA 0.551 4.871 4.320 -0.000 0.000 0.218 114 A C 1.931 179.583 177.584 0.114 0.000 1.154 114 A CA 0.701 52.751 52.037 0.023 0.000 0.679 114 A CB -0.807 18.201 19.000 0.013 0.000 0.795 114 A HN 1.455 nan 8.150 nan 0.000 0.458 115 G N -3.330 105.616 108.800 0.243 0.000 2.157 115 G HA2 0.399 4.359 3.960 -0.000 0.000 0.114 115 G HA3 0.399 4.359 3.960 -0.000 0.000 0.114 115 G C 0.981 176.205 174.900 0.541 0.000 1.041 115 G CA 0.356 45.693 45.100 0.396 0.000 0.714 115 G HN 1.984 nan 8.290 nan 0.000 0.492 116 G N -0.763 108.386 108.800 0.581 0.000 2.173 116 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.174 116 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.174 116 G C 0.373 175.556 174.900 0.470 0.000 1.025 116 G CA -0.052 45.344 45.100 0.494 0.000 0.706 116 G HN 1.191 nan 8.290 nan 0.000 0.499 117 L N 1.976 123.326 121.223 0.212 0.000 2.490 117 L HA 0.261 4.601 4.340 -0.000 0.000 0.274 117 L C -0.763 176.178 176.870 0.120 0.000 1.201 117 L CA -1.309 53.450 54.840 -0.134 0.000 0.869 117 L CB 0.402 42.306 42.059 -0.258 0.000 1.123 117 L HN 0.112 nan 8.230 nan 0.000 0.484 118 P HA -0.064 nan 4.420 nan 0.000 0.272 118 P C 0.571 177.943 177.300 0.120 0.000 1.223 118 P CA -0.477 62.730 63.100 0.178 0.000 0.784 118 P CB 1.048 32.883 31.700 0.225 0.000 0.923 119 L N 1.072 122.353 121.223 0.097 0.000 2.013 119 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 119 L C 0.944 177.840 176.870 0.044 0.000 1.073 119 L CA 2.062 56.937 54.840 0.058 0.000 0.753 119 L CB -0.675 41.431 42.059 0.078 0.000 0.890 119 L HN 0.400 nan 8.230 nan 0.000 0.432 120 Q N -0.797 119.029 119.800 0.044 0.000 2.387 120 Q HA 0.421 4.761 4.340 -0.000 0.000 0.273 120 Q C -0.901 175.068 176.000 -0.051 0.000 1.089 120 Q CA -0.860 54.951 55.803 0.013 0.000 0.824 120 Q CB 2.110 30.845 28.738 -0.005 0.000 1.367 120 Q HN -0.093 nan 8.270 nan 0.000 0.443 121 V N 3.053 122.895 119.914 -0.120 0.000 2.530 121 V HA 0.189 4.309 4.120 -0.000 0.000 0.282 121 V C -2.021 173.870 176.094 -0.338 0.000 1.048 121 V CA -1.419 60.632 62.300 -0.415 0.000 0.997 121 V CB 0.728 32.354 31.823 -0.328 0.000 0.987 121 V HN 0.603 nan 8.190 nan 0.000 0.477 122 P HA 0.005 nan 4.420 nan 0.000 0.264 122 P C 0.308 177.514 177.300 -0.156 0.000 1.179 122 P CA 0.099 63.065 63.100 -0.223 0.000 0.763 122 P CB 0.457 32.033 31.700 -0.206 0.000 0.806 123 D N 1.711 122.064 120.400 -0.078 0.000 2.265 123 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 123 D C 1.208 177.484 176.300 -0.039 0.000 0.977 123 D CA 1.302 55.277 54.000 -0.042 0.000 0.871 123 D CB -0.067 40.723 40.800 -0.016 0.000 0.925 123 D HN 0.491 nan 8.370 nan 0.000 0.485 124 E N -0.416 119.757 120.200 -0.046 0.000 2.427 124 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 124 E C 0.241 176.822 176.600 -0.032 0.000 1.028 124 E CA 0.018 56.402 56.400 -0.027 0.000 0.864 124 E CB 0.324 30.016 29.700 -0.013 0.000 0.813 124 E HN 0.021 nan 8.360 nan 0.000 0.514 125 V N 2.141 122.012 119.914 -0.072 0.000 2.415 125 V HA 0.016 4.136 4.120 -0.000 0.000 0.267 125 V C 0.857 176.931 176.094 -0.032 0.000 1.042 125 V CA 0.459 62.721 62.300 -0.064 0.000 1.000 125 V CB 0.854 32.578 31.823 -0.164 0.000 1.015 125 V HN 0.157 nan 8.190 nan 0.000 0.478 126 K N 2.633 123.032 120.400 -0.002 0.000 2.344 126 K HA 0.191 4.511 4.320 -0.000 0.000 0.229 126 K C 1.149 177.757 176.600 0.013 0.000 1.112 126 K CA 0.439 56.728 56.287 0.004 0.000 0.850 126 K CB -0.032 32.473 32.500 0.008 0.000 1.311 126 K HN 0.670 nan 8.250 nan 0.000 0.448 127 S N 0.685 116.401 115.700 0.025 0.000 2.606 127 S HA 0.035 4.505 4.470 -0.000 0.000 0.257 127 S C 1.108 175.741 174.600 0.055 0.000 1.327 127 S CA -0.305 57.915 58.200 0.033 0.000 0.984 127 S CB 1.266 64.489 63.200 0.038 0.000 0.941 127 S HN 0.166 nan 8.310 nan 0.000 0.576 128 S N 1.133 116.866 115.700 0.055 0.000 2.402 128 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 128 S C 2.170 176.860 174.600 0.149 0.000 1.021 128 S CA 1.234 59.485 58.200 0.085 0.000 0.974 128 S CB -0.694 62.538 63.200 0.054 0.000 0.800 128 S HN 0.723 nan 8.310 nan 0.000 0.484 129 S N 1.974 117.743 115.700 0.115 0.000 2.356 129 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 129 S C 1.557 176.241 174.600 0.141 0.000 1.032 129 S CA 1.329 59.602 58.200 0.122 0.000 1.005 129 S CB -0.533 62.717 63.200 0.082 0.000 0.867 129 S HN 0.458 nan 8.310 nan 0.000 0.449 130 D N 1.120 121.591 120.400 0.118 0.000 2.123 130 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 130 D C 1.863 178.275 176.300 0.186 0.000 0.992 130 D CA 0.622 54.693 54.000 0.119 0.000 0.833 130 D CB -0.434 40.410 40.800 0.072 0.000 0.954 130 D HN 0.176 nan 8.370 nan 0.000 0.455 131 L N 0.453 121.811 121.223 0.224 0.000 2.056 131 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 131 L C 2.146 179.350 176.870 0.556 0.000 1.078 131 L CA 1.137 56.196 54.840 0.365 0.000 0.749 131 L CB -0.695 41.565 42.059 0.336 0.000 0.901 131 L HN 0.030 nan 8.230 nan 0.000 0.433 132 L N -0.309 121.213 121.223 0.498 0.000 2.046 132 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 132 L C 2.707 179.677 176.870 0.167 0.000 1.077 132 L CA 1.977 57.031 54.840 0.357 0.000 0.747 132 L CB -0.706 41.509 42.059 0.259 0.000 0.896 132 L HN 0.327 nan 8.230 nan 0.000 0.432 133 R N -1.325 119.279 120.500 0.173 0.000 2.091 133 R HA -0.253 4.087 4.340 -0.000 0.000 0.238 133 R C 2.316 178.711 176.300 0.158 0.000 1.136 133 R CA 1.989 58.166 56.100 0.129 0.000 0.959 133 R CB -0.661 29.712 30.300 0.122 0.000 0.856 133 R HN 0.478 nan 8.270 nan 0.000 0.437 134 F N 0.447 120.428 119.950 0.052 0.000 2.046 134 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 134 F C 1.490 177.303 175.800 0.021 0.000 1.123 134 F CA 1.562 59.548 58.000 -0.023 0.000 1.199 134 F CB -0.771 38.131 39.000 -0.162 0.000 0.972 134 F HN 0.003 nan 8.300 nan 0.000 0.474 135 Y N 0.686 120.927 120.300 -0.099 0.000 2.224 135 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 135 Y C 2.676 178.686 175.900 0.183 0.000 1.146 135 Y CA 1.676 59.740 58.100 -0.061 0.000 1.182 135 Y CB -0.990 37.418 38.460 -0.087 0.000 0.983 135 Y HN 0.166 nan 8.280 nan 0.000 0.524 136 Q N -0.096 119.791 119.800 0.145 0.000 2.170 136 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 136 Q C 1.328 177.436 176.000 0.179 0.000 0.976 136 Q CA 1.086 56.974 55.803 0.140 0.000 0.858 136 Q CB -0.282 28.455 28.738 -0.000 0.000 0.907 136 Q HN 0.525 nan 8.270 nan 0.000 0.433 137 N N -0.765 118.006 118.700 0.119 0.000 2.373 137 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 137 N C -0.013 175.533 175.510 0.060 0.000 1.082 137 N CA -0.045 53.048 53.050 0.072 0.000 0.885 137 N CB -0.004 38.519 38.487 0.059 0.000 0.977 137 N HN 0.221 nan 8.380 nan 0.000 0.462 138 W N 2.924 124.141 121.300 -0.138 0.000 2.210 138 W HA 0.108 4.768 4.660 -0.000 0.000 0.330 138 W C -0.379 176.039 176.519 -0.168 0.000 1.334 138 W CA 0.126 57.349 57.345 -0.204 0.000 1.227 138 W CB 0.579 29.861 29.460 -0.298 0.000 1.178 138 W HN -0.126 nan 8.180 nan 0.000 0.560 139 Q N 8.312 127.505 119.800 -1.012 0.000 2.333 139 Q HA 0.291 4.631 4.340 -0.000 0.000 0.268 139 Q C -2.095 172.956 176.000 -1.581 0.000 1.007 139 Q CA -2.011 53.144 55.803 -1.081 0.000 0.810 139 Q CB 1.542 29.951 28.738 -0.549 0.000 1.264 139 Q HN 0.388 nan 8.270 nan 0.000 0.452 140 P HA 0.036 nan 4.420 nan 0.000 0.268 140 P C -0.146 176.737 177.300 -0.696 0.000 1.205 140 P CA 0.150 62.537 63.100 -1.189 0.000 0.771 140 P CB 0.961 32.157 31.700 -0.840 0.000 0.858 141 A N 3.219 125.635 122.820 -0.673 0.000 2.021 141 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 141 A C 0.507 177.409 177.584 -1.137 0.000 1.163 141 A CA 0.689 52.089 52.037 -1.062 0.000 0.676 141 A CB -0.236 17.688 19.000 -1.794 0.000 0.818 141 A HN 0.608 nan 8.150 nan 0.000 0.453 142 W N -2.967 118.280 121.300 -0.087 0.000 3.038 142 W HA 0.640 5.300 4.660 -0.000 0.000 0.347 142 W C -0.063 176.398 176.519 -0.095 0.000 1.219 142 W CA -1.200 56.100 57.345 -0.076 0.000 1.142 142 W CB 0.908 30.340 29.460 -0.046 0.000 1.484 142 W HN 0.118 nan 8.180 nan 0.000 0.586 143 A N 3.147 126.062 122.820 0.158 0.000 2.386 143 A HA 0.527 4.847 4.320 -0.000 0.000 0.248 143 A C -2.038 175.559 177.584 0.021 0.000 1.082 143 A CA -0.919 51.145 52.037 0.046 0.000 0.789 143 A CB -0.697 18.328 19.000 0.043 0.000 1.025 143 A HN 0.153 nan 8.150 nan 0.000 0.490 144 P HA 0.190 nan 4.420 nan 0.000 0.268 144 P C 0.702 177.870 177.300 -0.220 0.000 1.205 144 P CA 1.471 64.400 63.100 -0.284 0.000 0.771 144 P CB 0.551 31.973 31.700 -0.463 0.000 0.858 145 G N 2.025 110.664 108.800 -0.269 0.000 2.221 145 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.265 145 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.265 145 G C 0.576 175.449 174.900 -0.045 0.000 1.041 145 G CA 0.721 45.818 45.100 -0.004 0.000 0.807 145 G HN 0.760 nan 8.290 nan 0.000 0.502 146 T N -5.151 109.328 114.554 -0.125 0.000 2.989 146 T HA 0.424 4.774 4.350 -0.000 0.000 0.250 146 T C 0.540 175.103 174.700 -0.228 0.000 0.981 146 T CA 0.699 62.742 62.100 -0.096 0.000 0.980 146 T CB 0.669 69.518 68.868 -0.031 0.000 1.133 146 T HN 0.297 nan 8.240 nan 0.000 0.489 147 Q N 0.958 120.576 119.800 -0.303 0.000 2.372 147 Q HA 0.498 4.838 4.340 -0.000 0.000 0.273 147 Q C -1.325 174.481 176.000 -0.324 0.000 1.078 147 Q CA -0.565 54.970 55.803 -0.446 0.000 0.806 147 Q CB 3.173 31.330 28.738 -0.968 0.000 1.332 147 Q HN 0.375 nan 8.270 nan 0.000 0.435 148 R N 2.044 122.384 120.500 -0.268 0.000 2.255 148 R HA 0.522 4.862 4.340 -0.000 0.000 0.326 148 R C -1.241 175.035 176.300 -0.039 0.000 0.986 148 R CA -0.563 55.468 56.100 -0.114 0.000 0.847 148 R CB 0.464 30.732 30.300 -0.053 0.000 1.111 148 R HN 0.444 nan 8.270 nan 0.000 0.452 149 L N 6.077 127.349 121.223 0.080 0.000 2.427 149 L HA 0.263 4.603 4.340 -0.000 0.000 0.264 149 L C -1.395 175.518 176.870 0.073 0.000 0.989 149 L CA -0.717 54.193 54.840 0.117 0.000 0.865 149 L CB 0.964 43.185 42.059 0.271 0.000 1.209 149 L HN 0.626 nan 8.230 nan 0.000 0.430 150 Y N 4.713 124.887 120.300 -0.211 0.000 2.881 150 Y HA 0.330 4.880 4.550 -0.000 0.000 0.335 150 Y C 0.084 175.808 175.900 -0.293 0.000 1.263 150 Y CA 1.039 58.791 58.100 -0.580 0.000 1.572 150 Y CB 0.366 38.554 38.460 -0.455 0.000 1.237 150 Y HN 0.830 nan 8.280 nan 0.000 0.568 151 A N 5.648 128.016 122.820 -0.754 0.000 2.540 151 A HA 0.317 4.637 4.320 -0.000 0.000 0.297 151 A C -0.189 177.281 177.584 -0.189 0.000 1.056 151 A CA -0.918 50.951 52.037 -0.280 0.000 0.700 151 A CB 0.999 20.006 19.000 0.012 0.000 1.280 151 A HN 0.776 nan 8.150 nan 0.000 0.398 152 N N 0.972 119.614 118.700 -0.096 0.000 2.216 152 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 152 N C 2.006 177.579 175.510 0.104 0.000 1.017 152 N CA 1.845 54.915 53.050 0.033 0.000 0.861 152 N CB -0.093 38.474 38.487 0.133 0.000 0.986 152 N HN 0.828 nan 8.380 nan 0.000 0.428 153 S N -0.816 114.964 115.700 0.134 0.000 2.507 153 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 153 S C 2.002 176.778 174.600 0.293 0.000 0.988 153 S CA 1.019 59.373 58.200 0.257 0.000 0.944 153 S CB -0.034 63.349 63.200 0.304 0.000 0.762 153 S HN 0.182 nan 8.310 nan 0.000 0.526 154 S N 1.093 116.909 115.700 0.193 0.000 2.339 154 S HA 0.259 4.729 4.470 -0.000 0.000 0.213 154 S C 1.619 176.306 174.600 0.145 0.000 1.033 154 S CA 0.439 58.743 58.200 0.174 0.000 0.950 154 S CB -0.541 62.777 63.200 0.197 0.000 0.893 154 S HN 0.573 nan 8.310 nan 0.000 0.492 155 I N 1.286 121.939 120.570 0.139 0.000 2.493 155 I HA 0.016 4.186 4.170 -0.000 0.000 0.254 155 I C 2.075 178.265 176.117 0.123 0.000 1.160 155 I CA 1.099 62.468 61.300 0.115 0.000 1.445 155 I CB -0.581 37.472 38.000 0.088 0.000 1.086 155 I HN 0.479 nan 8.210 nan 0.000 0.433 156 G N 1.072 109.914 108.800 0.070 0.000 2.418 156 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 156 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 156 G C 1.527 176.380 174.900 -0.077 0.000 1.158 156 G CA 0.867 45.944 45.100 -0.039 0.000 0.771 156 G HN 0.389 nan 8.290 nan 0.000 0.545 157 L N -0.330 120.895 121.223 0.003 0.000 2.109 157 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 157 L C 2.414 179.236 176.870 -0.080 0.000 1.086 157 L CA 1.354 56.133 54.840 -0.101 0.000 0.760 157 L CB -0.689 41.257 42.059 -0.188 0.000 0.910 157 L HN 0.223 nan 8.230 nan 0.000 0.437 158 F N 0.521 120.407 119.950 -0.106 0.000 2.065 158 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 158 F C 2.197 177.933 175.800 -0.106 0.000 1.112 158 F CA 1.895 59.837 58.000 -0.097 0.000 1.212 158 F CB -1.114 37.840 39.000 -0.076 0.000 0.975 158 F HN 0.115 nan 8.300 nan 0.000 0.476 159 G N -0.291 108.389 108.800 -0.200 0.000 2.446 159 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 159 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 159 G C 1.825 176.567 174.900 -0.263 0.000 1.168 159 G CA 1.099 46.048 45.100 -0.252 0.000 0.771 159 G HN 0.689 nan 8.290 nan 0.000 0.551 160 A N 0.395 123.010 122.820 -0.342 0.000 1.933 160 A HA 0.126 4.446 4.320 -0.000 0.000 0.218 160 A C 2.429 179.839 177.584 -0.291 0.000 1.175 160 A CA 1.303 53.157 52.037 -0.306 0.000 0.628 160 A CB -0.322 18.462 19.000 -0.360 0.000 0.814 160 A HN 0.369 nan 8.150 nan 0.000 0.444 161 L N -1.078 119.945 121.223 -0.333 0.000 2.179 161 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 161 L C 2.985 179.607 176.870 -0.414 0.000 1.096 161 L CA 0.739 55.391 54.840 -0.313 0.000 0.779 161 L CB -0.575 41.353 42.059 -0.219 0.000 0.922 161 L HN 0.398 nan 8.230 nan 0.000 0.443 162 A N 0.453 122.935 122.820 -0.563 0.000 1.978 162 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 162 A C 2.132 179.495 177.584 -0.368 0.000 1.170 162 A CA 1.980 53.646 52.037 -0.619 0.000 0.636 162 A CB -0.700 17.763 19.000 -0.894 0.000 0.810 162 A HN 0.358 nan 8.150 nan 0.000 0.448 163 V N -4.315 115.447 119.914 -0.252 0.000 3.647 163 V HA 0.118 4.238 4.120 -0.000 0.000 0.279 163 V C 1.641 177.657 176.094 -0.130 0.000 1.314 163 V CA 0.687 62.886 62.300 -0.169 0.000 1.125 163 V CB -0.295 31.457 31.823 -0.117 0.000 0.907 163 V HN 0.239 nan 8.190 nan 0.000 0.434 164 K N 1.584 121.903 120.400 -0.134 0.000 2.032 164 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 164 K C 0.200 176.782 176.600 -0.029 0.000 1.048 164 K CA 2.156 58.399 56.287 -0.074 0.000 0.927 164 K CB -1.763 30.713 32.500 -0.041 0.000 0.712 164 K HN 0.472 nan 8.250 nan 0.000 0.441 165 P HA -0.128 nan 4.420 nan 0.000 0.218 165 P C 1.459 178.751 177.300 -0.014 0.000 1.148 165 P CA 1.583 64.697 63.100 0.023 0.000 0.822 165 P CB -0.083 31.651 31.700 0.057 0.000 0.784 166 S N -1.675 113.997 115.700 -0.045 0.000 2.453 166 S HA 0.063 4.533 4.470 -0.000 0.000 0.231 166 S C 1.923 176.493 174.600 -0.050 0.000 1.005 166 S CA 1.027 59.195 58.200 -0.054 0.000 0.949 166 S CB -1.453 61.698 63.200 -0.082 0.000 0.774 166 S HN 0.304 nan 8.310 nan 0.000 0.510 167 G N 0.735 109.506 108.800 -0.048 0.000 2.212 167 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.266 167 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.266 167 G C 0.047 174.915 174.900 -0.054 0.000 0.978 167 G CA 0.534 45.608 45.100 -0.044 0.000 0.632 167 G HN 0.579 nan 8.290 nan 0.000 0.537 168 L N 1.585 122.766 121.223 -0.070 0.000 2.456 168 L HA 0.570 4.909 4.340 -0.000 0.000 0.257 168 L C 1.527 178.351 176.870 -0.078 0.000 1.162 168 L CA -0.179 54.614 54.840 -0.079 0.000 0.808 168 L CB 1.071 43.066 42.059 -0.106 0.000 1.136 168 L HN 0.405 nan 8.230 nan 0.000 0.466 169 S N 0.004 115.663 115.700 -0.070 0.000 2.614 169 S HA 0.089 4.559 4.470 -0.000 0.000 0.265 169 S C 0.782 175.353 174.600 -0.049 0.000 1.303 169 S CA -0.445 57.728 58.200 -0.044 0.000 1.000 169 S CB 0.549 63.730 63.200 -0.031 0.000 0.935 169 S HN 0.538 nan 8.310 nan 0.000 0.551 170 F N 1.142 121.002 119.950 -0.151 0.000 2.095 170 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 170 F C 2.504 178.193 175.800 -0.185 0.000 1.104 170 F CA 2.232 60.126 58.000 -0.177 0.000 1.232 170 F CB -0.446 38.447 39.000 -0.177 0.000 0.987 170 F HN 0.944 nan 8.300 nan 0.000 0.475 171 E N -0.315 119.859 120.200 -0.043 0.000 2.077 171 E HA -0.339 4.011 4.350 -0.000 0.000 0.193 171 E C 2.202 178.654 176.600 -0.246 0.000 0.989 171 E CA 1.456 57.771 56.400 -0.143 0.000 0.800 171 E CB -0.294 29.406 29.700 -0.001 0.000 0.746 171 E HN 0.545 nan 8.360 nan 0.000 0.452 172 Q N 0.331 120.023 119.800 -0.179 0.000 2.119 172 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 172 Q C 1.816 177.665 176.000 -0.252 0.000 0.972 172 Q CA 1.719 57.416 55.803 -0.175 0.000 0.847 172 Q CB -0.288 28.383 28.738 -0.111 0.000 0.903 172 Q HN 0.331 nan 8.270 nan 0.000 0.433 173 A N 0.225 122.862 122.820 -0.304 0.000 1.877 173 A HA -0.177 4.142 4.320 -0.000 0.000 0.216 173 A C 2.087 179.395 177.584 -0.460 0.000 1.186 173 A CA 1.772 53.608 52.037 -0.335 0.000 0.620 173 A CB -0.703 18.088 19.000 -0.347 0.000 0.822 173 A HN 0.544 nan 8.150 nan 0.000 0.443 174 M N -0.054 119.135 119.600 -0.685 0.000 2.086 174 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 174 M C 2.170 177.896 176.300 -0.957 0.000 1.067 174 M CA 2.027 56.781 55.300 -0.910 0.000 1.116 174 M CB -0.646 31.247 32.600 -1.178 0.000 1.348 174 M HN 0.534 nan 8.290 nan 0.000 0.407 175 Q N -1.106 118.265 119.800 -0.713 0.000 2.050 175 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 175 Q C 1.918 177.749 176.000 -0.283 0.000 0.980 175 Q CA 2.378 57.912 55.803 -0.448 0.000 0.840 175 Q CB -0.546 28.051 28.738 -0.235 0.000 0.898 175 Q HN 0.772 nan 8.270 nan 0.000 0.424 176 T N -2.021 112.386 114.554 -0.245 0.000 3.043 176 T HA 0.040 4.390 4.350 -0.000 0.000 0.263 176 T C 1.653 176.266 174.700 -0.146 0.000 1.094 176 T CA 0.462 62.465 62.100 -0.162 0.000 1.127 176 T CB 0.074 68.863 68.868 -0.132 0.000 0.905 176 T HN 0.139 nan 8.240 nan 0.000 0.490 177 R N -0.122 120.263 120.500 -0.193 0.000 2.282 177 R HA 0.384 4.724 4.340 -0.000 0.000 0.195 177 R C 1.480 177.722 176.300 -0.097 0.000 0.909 177 R CA 0.212 56.231 56.100 -0.136 0.000 1.039 177 R CB 0.486 30.696 30.300 -0.150 0.000 1.015 177 R HN 0.295 nan 8.270 nan 0.000 0.513 178 V N -0.964 118.856 119.914 -0.157 0.000 3.134 178 V HA 0.033 4.153 4.120 -0.000 0.000 0.222 178 V C 1.394 177.553 176.094 0.109 0.000 1.247 178 V CA 0.442 62.728 62.300 -0.023 0.000 1.281 178 V CB -0.363 31.420 31.823 -0.067 0.000 1.169 178 V HN -0.032 nan 8.190 nan 0.000 0.512 179 F N 1.472 121.349 119.950 -0.121 0.000 2.095 179 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 179 F C 2.589 178.303 175.800 -0.143 0.000 1.104 179 F CA 1.532 59.427 58.000 -0.175 0.000 1.232 179 F CB -1.163 37.627 39.000 -0.351 0.000 0.987 179 F HN 0.203 nan 8.300 nan 0.000 0.475 180 Q N -0.385 119.441 119.800 0.044 0.000 2.046 180 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 180 Q C -0.332 175.669 176.000 0.002 0.000 0.975 180 Q CA 1.554 57.347 55.803 -0.017 0.000 0.836 180 Q CB -1.321 27.384 28.738 -0.054 0.000 0.896 180 Q HN 0.264 nan 8.270 nan 0.000 0.428 181 P HA -0.147 nan 4.420 nan 0.000 0.217 181 P C 0.636 177.964 177.300 0.046 0.000 1.150 181 P CA 1.166 64.279 63.100 0.022 0.000 0.832 181 P CB 0.058 31.772 31.700 0.024 0.000 0.787 182 L N -1.298 119.978 121.223 0.090 0.000 2.599 182 L HA 0.109 4.449 4.340 -0.000 0.000 0.230 182 L C 0.432 177.351 176.870 0.081 0.000 1.141 182 L CA 0.254 55.163 54.840 0.115 0.000 0.877 182 L CB -0.765 41.431 42.059 0.228 0.000 1.009 182 L HN -0.005 nan 8.230 nan 0.000 0.447 183 K N 0.642 121.065 120.400 0.039 0.000 3.071 183 K HA -0.170 4.150 4.320 -0.000 0.000 0.265 183 K C -0.184 176.404 176.600 -0.020 0.000 1.060 183 K CA 0.347 56.634 56.287 -0.001 0.000 0.767 183 K CB -1.682 30.823 32.500 0.008 0.000 1.241 183 K HN 0.325 nan 8.250 nan 0.000 0.486 184 L N 1.461 122.660 121.223 -0.041 0.000 2.399 184 L HA 0.093 4.433 4.340 -0.000 0.000 0.257 184 L C 1.029 177.715 176.870 -0.306 0.000 1.236 184 L CA -0.438 54.321 54.840 -0.135 0.000 1.144 184 L CB 0.015 41.959 42.059 -0.192 0.000 1.379 184 L HN 0.170 nan 8.230 nan 0.000 0.414 185 N N 0.272 118.818 118.700 -0.257 0.000 2.571 185 N HA -0.068 4.671 4.740 -0.000 0.000 0.189 185 N C 0.678 175.717 175.510 -0.785 0.000 1.154 185 N CA 0.822 53.597 53.050 -0.458 0.000 0.907 185 N CB 0.114 38.380 38.487 -0.369 0.000 0.977 185 N HN 0.504 nan 8.380 nan 0.000 0.449 186 H N -0.988 117.936 119.070 -0.244 0.000 2.651 186 H HA 0.264 4.820 4.556 -0.000 0.000 0.241 186 H C -0.369 174.786 175.328 -0.287 0.000 1.225 186 H CA -0.103 55.865 56.048 -0.135 0.000 0.942 186 H CB 0.362 30.105 29.762 -0.031 0.000 1.996 186 H HN -0.131 nan 8.280 nan 0.000 0.600 187 T N 0.920 115.059 114.554 -0.691 0.000 2.812 187 T HA 0.344 4.694 4.350 -0.000 0.000 0.282 187 T C -0.723 173.236 174.700 -1.234 0.000 0.990 187 T CA -0.455 61.090 62.100 -0.926 0.000 0.960 187 T CB 1.361 69.444 68.868 -1.308 0.000 0.948 187 T HN 0.232 nan 8.240 nan 0.000 0.438 188 W N 1.793 122.762 121.300 -0.551 0.000 3.127 188 W HA 0.553 5.213 4.660 0.000 0.000 0.330 188 W C 0.595 176.980 176.519 -0.222 0.000 1.187 188 W CA -0.820 56.342 57.345 -0.305 0.000 1.198 188 W CB 1.124 30.422 29.460 -0.269 0.000 1.408 188 W HN 0.495 nan 8.180 nan 0.000 0.529 189 I N 1.547 122.233 120.570 0.194 0.000 2.585 189 I HA -0.031 4.139 4.170 -0.000 0.000 0.254 189 I C 0.268 176.408 176.117 0.038 0.000 1.129 189 I CA 0.854 62.205 61.300 0.085 0.000 1.455 189 I CB 0.007 38.073 38.000 0.109 0.000 1.111 189 I HN 0.277 nan 8.210 nan 0.000 0.433 190 N N 1.171 119.927 118.700 0.093 0.000 2.483 190 N HA 0.241 4.981 4.740 -0.000 0.000 0.267 190 N C -0.864 174.549 175.510 -0.161 0.000 0.998 190 N CA -0.238 52.793 53.050 -0.032 0.000 0.918 190 N CB 2.546 41.022 38.487 -0.018 0.000 1.215 190 N HN -0.221 nan 8.380 nan 0.000 0.500 191 V N 4.634 124.359 119.914 -0.317 0.000 2.450 191 V HA 0.108 4.228 4.120 -0.000 0.000 0.281 191 V C -1.349 174.396 176.094 -0.581 0.000 1.019 191 V CA -0.775 61.188 62.300 -0.562 0.000 1.062 191 V CB 0.010 31.480 31.823 -0.588 0.000 0.979 191 V HN 0.510 nan 8.190 nan 0.000 0.477 192 P HA 0.281 nan 4.420 nan 0.000 0.276 192 P C -2.294 174.779 177.300 -0.379 0.000 1.252 192 P CA -1.783 60.941 63.100 -0.628 0.000 0.802 192 P CB 0.639 31.825 31.700 -0.858 0.000 1.035 193 P HA -0.200 nan 4.420 nan 0.000 0.216 193 P C 1.516 178.739 177.300 -0.128 0.000 1.154 193 P CA 2.294 65.306 63.100 -0.146 0.000 0.865 193 P CB -0.511 31.126 31.700 -0.104 0.000 0.789 194 A N -0.384 122.350 122.820 -0.143 0.000 2.076 194 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 194 A C 1.979 179.515 177.584 -0.080 0.000 1.160 194 A CA 1.491 53.473 52.037 -0.091 0.000 0.653 194 A CB -0.744 18.213 19.000 -0.072 0.000 0.801 194 A HN 0.139 nan 8.150 nan 0.000 0.455 195 E N -0.920 119.192 120.200 -0.148 0.000 2.476 195 E HA -0.023 4.327 4.350 -0.000 0.000 0.199 195 E C 1.584 178.138 176.600 -0.076 0.000 1.021 195 E CA 0.281 56.618 56.400 -0.105 0.000 0.907 195 E CB 0.017 29.605 29.700 -0.185 0.000 0.974 195 E HN 0.858 nan 8.360 nan 0.000 0.489 196 E N 2.192 122.347 120.200 -0.075 0.000 2.130 196 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 196 E C 1.843 178.457 176.600 0.022 0.000 0.998 196 E CA 1.684 58.079 56.400 -0.008 0.000 0.806 196 E CB 0.025 29.717 29.700 -0.014 0.000 0.738 196 E HN 0.197 nan 8.360 nan 0.000 0.459 197 K N -0.329 120.079 120.400 0.012 0.000 2.280 197 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 197 K C 1.133 177.754 176.600 0.035 0.000 1.047 197 K CA 1.829 58.132 56.287 0.027 0.000 0.942 197 K CB -0.178 32.335 32.500 0.022 0.000 0.739 197 K HN 0.131 nan 8.250 nan 0.000 0.457 198 N N -0.517 118.202 118.700 0.032 0.000 2.254 198 N HA -0.002 4.737 4.740 -0.000 0.000 0.190 198 N C -0.716 174.830 175.510 0.061 0.000 1.107 198 N CA -0.393 52.677 53.050 0.034 0.000 0.869 198 N CB 0.251 38.749 38.487 0.019 0.000 0.983 198 N HN 0.191 nan 8.380 nan 0.000 0.487 199 Y N 2.521 122.747 120.300 -0.123 0.000 2.637 199 Y HA 0.241 4.791 4.550 -0.000 0.000 0.350 199 Y C 0.421 176.226 175.900 -0.158 0.000 1.069 199 Y CA -1.325 56.664 58.100 -0.185 0.000 1.397 199 Y CB 0.099 38.389 38.460 -0.282 0.000 1.163 199 Y HN 0.014 nan 8.280 nan 0.000 0.527 200 A N 6.176 129.061 122.820 0.107 0.000 2.448 200 A HA 0.014 4.334 4.320 -0.000 0.000 0.239 200 A C -1.060 176.554 177.584 0.050 0.000 1.080 200 A CA -0.204 51.855 52.037 0.036 0.000 0.779 200 A CB 0.307 19.257 19.000 -0.085 0.000 1.026 200 A HN 0.932 nan 8.150 nan 0.000 0.499 201 W N 0.195 121.500 121.300 0.008 0.000 2.376 201 W HA 0.499 5.159 4.660 -0.000 0.000 0.322 201 W C 0.823 177.008 176.519 -0.556 0.000 1.160 201 W CA 0.343 57.500 57.345 -0.313 0.000 1.218 201 W CB 1.351 30.484 29.460 -0.546 0.000 1.205 201 W HN 0.928 nan 8.180 nan 0.000 0.559 202 G N 1.484 110.065 108.800 -0.364 0.000 2.425 202 G HA2 0.500 4.460 3.960 -0.000 0.000 0.302 202 G HA3 0.500 4.460 3.960 -0.000 0.000 0.302 202 G C -2.118 172.379 174.900 -0.672 0.000 1.159 202 G CA -0.460 44.135 45.100 -0.842 0.000 0.865 202 G HN 0.429 nan 8.290 nan 0.000 0.515 203 Y N 0.114 120.322 120.300 -0.155 0.000 2.331 203 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 203 Y C 0.500 176.392 175.900 -0.014 0.000 0.960 203 Y CA -0.782 57.285 58.100 -0.054 0.000 1.130 203 Y CB 2.189 40.624 38.460 -0.042 0.000 1.164 203 Y HN 0.407 nan 8.280 nan 0.000 0.458 204 R N 3.412 123.969 120.500 0.094 0.000 2.435 204 R HA 0.231 4.571 4.340 -0.000 0.000 0.308 204 R C -0.760 175.583 176.300 0.072 0.000 0.975 204 R CA -0.345 55.804 56.100 0.081 0.000 0.867 204 R CB 0.703 31.038 30.300 0.057 0.000 1.171 204 R HN 0.858 nan 8.270 nan 0.000 0.470 205 E N 2.681 122.924 120.200 0.072 0.000 2.252 205 E HA -0.258 4.092 4.350 -0.000 0.000 0.218 205 E C 0.561 177.192 176.600 0.052 0.000 1.253 205 E CA 1.021 57.452 56.400 0.051 0.000 0.705 205 E CB -1.289 28.432 29.700 0.035 0.000 1.172 205 E HN 1.196 nan 8.360 nan 0.000 0.369 206 G N -0.328 108.520 108.800 0.079 0.000 2.284 206 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.261 206 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.261 206 G C 0.311 175.288 174.900 0.128 0.000 0.997 206 G CA 1.061 46.209 45.100 0.079 0.000 0.621 206 G HN 0.339 nan 8.290 nan 0.000 0.534 207 K N 1.017 121.470 120.400 0.089 0.000 2.172 207 K HA 0.715 5.035 4.320 -0.000 0.000 0.276 207 K C 0.464 177.014 176.600 -0.083 0.000 1.013 207 K CA 0.165 56.458 56.287 0.010 0.000 0.913 207 K CB 1.730 34.209 32.500 -0.036 0.000 1.055 207 K HN 0.561 nan 8.250 nan 0.000 0.461 208 A N 2.337 124.993 122.820 -0.273 0.000 2.409 208 A HA 0.450 4.770 4.320 -0.000 0.000 0.267 208 A C -0.171 177.182 177.584 -0.384 0.000 1.127 208 A CA -0.379 51.267 52.037 -0.653 0.000 0.795 208 A CB -0.261 18.159 19.000 -0.967 0.000 1.061 208 A HN 0.580 nan 8.150 nan 0.000 0.502 209 V N 0.865 120.686 119.914 -0.156 0.000 3.087 209 V HA 0.676 4.796 4.120 -0.000 0.000 0.306 209 V C -0.814 175.414 176.094 0.223 0.000 1.187 209 V CA -0.848 61.498 62.300 0.077 0.000 0.999 209 V CB 1.251 33.103 31.823 0.047 0.000 1.049 209 V HN 0.967 nan 8.190 nan 0.000 0.431 210 H N 0.424 119.629 119.070 0.226 0.000 2.679 210 H HA 0.694 5.250 4.556 -0.000 0.000 0.367 210 H C -0.528 174.899 175.328 0.165 0.000 1.162 210 H CA -0.951 55.176 56.048 0.132 0.000 1.181 210 H CB 2.322 32.029 29.762 -0.092 0.000 1.693 210 H HN 0.806 nan 8.280 nan 0.000 0.538 211 V N 2.881 122.982 119.914 0.311 0.000 2.673 211 V HA 0.010 4.130 4.120 -0.000 0.000 0.303 211 V C 0.032 176.247 176.094 0.201 0.000 1.046 211 V CA 0.241 62.678 62.300 0.230 0.000 1.126 211 V CB 0.608 32.570 31.823 0.230 0.000 0.934 211 V HN 0.861 nan 8.190 nan 0.000 0.487 212 S N 7.938 123.739 115.700 0.168 0.000 2.654 212 S HA 0.663 5.133 4.470 -0.000 0.000 0.283 212 S C -2.386 172.303 174.600 0.148 0.000 1.180 212 S CA -1.217 57.067 58.200 0.141 0.000 1.021 212 S CB 1.234 64.498 63.200 0.107 0.000 1.018 212 S HN 0.833 nan 8.310 nan 0.000 0.532 213 P HA 0.484 nan 4.420 nan 0.000 0.270 213 P C 0.037 177.393 177.300 0.093 0.000 1.223 213 P CA -0.057 63.092 63.100 0.083 0.000 0.785 213 P CB 0.337 32.064 31.700 0.046 0.000 0.923 214 G N -0.798 108.046 108.800 0.074 0.000 2.576 214 G HA2 0.525 4.485 3.960 -0.000 0.000 0.290 214 G HA3 0.525 4.485 3.960 -0.000 0.000 0.290 214 G C -1.470 173.434 174.900 0.007 0.000 1.442 214 G CA -0.357 44.788 45.100 0.076 0.000 0.792 214 G HN 0.545 nan 8.290 nan 0.000 0.491 215 A N 0.029 122.844 122.820 -0.009 0.000 2.477 215 A HA 0.570 4.890 4.320 -0.000 0.000 0.246 215 A C 1.374 178.911 177.584 -0.079 0.000 1.078 215 A CA 0.433 52.444 52.037 -0.044 0.000 0.770 215 A CB -0.411 18.563 19.000 -0.043 0.000 1.011 215 A HN 1.766 nan 8.150 nan 0.000 0.494 216 L N 0.568 121.708 121.223 -0.138 0.000 4.001 216 L HA -0.324 4.016 4.340 -0.000 0.000 0.413 216 L C 1.071 177.716 176.870 -0.376 0.000 1.185 216 L CA 0.643 55.345 54.840 -0.230 0.000 0.963 216 L CB -1.817 40.163 42.059 -0.131 0.000 1.976 216 L HN 0.994 nan 8.230 nan 0.000 0.939 217 D N 0.115 120.258 120.400 -0.428 0.000 2.117 217 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 217 D C 1.990 177.852 176.300 -0.729 0.000 0.982 217 D CA 1.368 54.844 54.000 -0.873 0.000 0.828 217 D CB -0.108 40.378 40.800 -0.523 0.000 0.967 217 D HN 0.430 nan 8.370 nan 0.000 0.464 218 A N 0.771 123.342 122.820 -0.414 0.000 1.908 218 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 218 A C 2.099 179.482 177.584 -0.336 0.000 1.181 218 A CA 1.938 53.822 52.037 -0.254 0.000 0.627 218 A CB -0.692 18.245 19.000 -0.104 0.000 0.818 218 A HN 0.205 nan 8.150 nan 0.000 0.445 219 E N -0.363 119.430 120.200 -0.678 0.000 2.152 219 E HA 0.099 4.449 4.350 -0.000 0.000 0.192 219 E C 1.926 178.361 176.600 -0.274 0.000 0.983 219 E CA 1.278 57.214 56.400 -0.774 0.000 0.818 219 E CB -0.235 28.946 29.700 -0.865 0.000 0.758 219 E HN 0.607 nan 8.360 nan 0.000 0.467 220 A N -0.496 122.161 122.820 -0.271 0.000 2.108 220 A HA 0.123 4.443 4.320 -0.000 0.000 0.206 220 A C 0.640 178.289 177.584 0.108 0.000 1.212 220 A CA 0.510 52.516 52.037 -0.051 0.000 0.843 220 A CB 0.074 19.092 19.000 0.030 0.000 0.902 220 A HN 0.387 nan 8.150 nan 0.000 0.477 221 Y N -4.152 116.168 120.300 0.034 0.000 3.070 221 Y HA 0.464 5.014 4.550 -0.000 0.000 0.254 221 Y C 0.621 176.542 175.900 0.035 0.000 1.070 221 Y CA -0.603 57.532 58.100 0.058 0.000 1.229 221 Y CB -0.431 38.070 38.460 0.068 0.000 1.264 221 Y HN -0.004 nan 8.280 nan 0.000 0.639 222 G N 0.794 109.547 108.800 -0.078 0.000 3.502 222 G HA2 0.435 4.395 3.960 -0.000 0.000 0.267 222 G HA3 0.435 4.395 3.960 -0.000 0.000 0.267 222 G C -0.500 174.381 174.900 -0.032 0.000 1.090 222 G CA -0.053 45.018 45.100 -0.048 0.000 0.795 222 G HN 0.120 nan 8.290 nan 0.000 0.535 223 V N 0.487 120.380 119.914 -0.036 0.000 2.509 223 V HA 0.460 4.580 4.120 -0.000 0.000 0.284 223 V C -0.357 175.636 176.094 -0.168 0.000 1.047 223 V CA -0.569 61.648 62.300 -0.137 0.000 0.952 223 V CB 1.610 33.261 31.823 -0.287 0.000 0.988 223 V HN 0.138 nan 8.190 nan 0.000 0.469 224 K N 2.400 122.660 120.400 -0.234 0.000 2.270 224 K HA 0.795 5.115 4.320 -0.000 0.000 0.255 224 K C -0.541 175.920 176.600 -0.232 0.000 0.936 224 K CA -0.173 55.964 56.287 -0.251 0.000 0.809 224 K CB 1.988 34.235 32.500 -0.421 0.000 1.131 224 K HN 0.701 nan 8.250 nan 0.000 0.427 225 S N 0.193 115.825 115.700 -0.113 0.000 2.625 225 S HA 0.623 5.092 4.470 -0.000 0.000 0.271 225 S C -1.102 173.558 174.600 0.100 0.000 1.161 225 S CA -0.697 57.455 58.200 -0.081 0.000 0.820 225 S CB 0.949 64.066 63.200 -0.138 0.000 1.137 225 S HN 0.683 nan 8.310 nan 0.000 0.470 226 T N 0.118 114.731 114.554 0.099 0.000 2.912 226 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 226 T C 1.261 176.059 174.700 0.163 0.000 0.989 226 T CA -0.509 61.693 62.100 0.171 0.000 0.995 226 T CB 0.725 69.638 68.868 0.074 0.000 1.077 226 T HN 0.439 nan 8.240 nan 0.000 0.531 227 I N 0.678 121.347 120.570 0.166 0.000 2.394 227 I HA -0.030 4.140 4.170 -0.000 0.000 0.251 227 I C 2.330 178.565 176.117 0.197 0.000 1.136 227 I CA 1.452 62.856 61.300 0.174 0.000 1.425 227 I CB -0.603 37.508 38.000 0.186 0.000 1.079 227 I HN 0.822 nan 8.210 nan 0.000 0.425 228 E N -0.068 120.133 120.200 0.003 0.000 2.072 228 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 228 E C 1.681 178.369 176.600 0.147 0.000 0.985 228 E CA 1.362 57.761 56.400 -0.001 0.000 0.801 228 E CB -0.150 29.420 29.700 -0.216 0.000 0.750 228 E HN 0.465 nan 8.360 nan 0.000 0.452 229 D N 0.164 120.629 120.400 0.108 0.000 2.144 229 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 229 D C 1.831 178.254 176.300 0.205 0.000 0.978 229 D CA 0.892 54.961 54.000 0.114 0.000 0.833 229 D CB 0.003 40.812 40.800 0.014 0.000 0.961 229 D HN 0.068 nan 8.370 nan 0.000 0.470 230 M N 0.321 120.057 119.600 0.227 0.000 2.175 230 M HA 0.001 4.481 4.480 -0.000 0.000 0.264 230 M C 2.210 178.700 176.300 0.316 0.000 1.063 230 M CA 0.626 56.118 55.300 0.319 0.000 1.119 230 M CB -1.048 31.720 32.600 0.280 0.000 1.377 230 M HN -0.031 nan 8.290 nan 0.000 0.415 231 A N -0.109 122.875 122.820 0.273 0.000 1.902 231 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 231 A C 2.388 180.054 177.584 0.136 0.000 1.181 231 A CA 1.900 54.058 52.037 0.201 0.000 0.623 231 A CB -0.696 18.466 19.000 0.269 0.000 0.818 231 A HN 0.458 nan 8.150 nan 0.000 0.443 232 R N -1.406 119.200 120.500 0.177 0.000 2.092 232 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 232 R C 2.145 178.553 176.300 0.180 0.000 1.119 232 R CA 1.431 57.613 56.100 0.137 0.000 0.970 232 R CB -0.366 30.020 30.300 0.143 0.000 0.864 232 R HN 0.840 nan 8.270 nan 0.000 0.440 233 W N 0.381 121.709 121.300 0.046 0.000 2.363 233 W HA -0.187 4.473 4.660 0.000 0.000 0.296 233 W C 1.289 177.756 176.519 -0.086 0.000 1.212 233 W CA 1.102 58.462 57.345 0.026 0.000 1.260 233 W CB 0.046 29.568 29.460 0.104 0.000 1.131 233 W HN -0.029 nan 8.180 nan 0.000 0.530 234 V N 1.281 121.149 119.914 -0.077 0.000 2.379 234 V HA -0.310 3.809 4.120 -0.000 0.000 0.245 234 V C 2.360 178.132 176.094 -0.535 0.000 1.044 234 V CA 2.112 64.159 62.300 -0.422 0.000 1.036 234 V CB -0.866 30.834 31.823 -0.205 0.000 0.664 234 V HN 0.217 nan 8.190 nan 0.000 0.453 235 Q N -0.233 119.397 119.800 -0.284 0.000 2.170 235 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 235 Q C 2.421 178.236 176.000 -0.308 0.000 0.976 235 Q CA 1.836 57.480 55.803 -0.266 0.000 0.858 235 Q CB -0.238 28.415 28.738 -0.142 0.000 0.907 235 Q HN 0.588 nan 8.270 nan 0.000 0.433 236 S N 0.821 116.347 115.700 -0.290 0.000 2.406 236 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 236 S C 1.458 175.792 174.600 -0.443 0.000 1.020 236 S CA 0.708 58.742 58.200 -0.275 0.000 0.965 236 S CB -0.059 63.057 63.200 -0.140 0.000 0.798 236 S HN 0.380 nan 8.310 nan 0.000 0.488 237 N N 0.940 119.201 118.700 -0.731 0.000 2.424 237 N HA 0.188 4.928 4.740 -0.000 0.000 0.178 237 N C 1.402 176.406 175.510 -0.844 0.000 1.060 237 N CA 0.336 52.873 53.050 -0.856 0.000 0.901 237 N CB 0.026 37.781 38.487 -1.221 0.000 0.979 237 N HN 0.330 nan 8.380 nan 0.000 0.451 238 L N 0.199 120.917 121.223 -0.843 0.000 2.179 238 L HA 0.034 4.373 4.340 -0.000 0.000 0.208 238 L C 1.070 177.753 176.870 -0.311 0.000 1.096 238 L CA 0.871 55.373 54.840 -0.564 0.000 0.779 238 L CB 0.201 41.968 42.059 -0.485 0.000 0.922 238 L HN -0.057 nan 8.230 nan 0.000 0.443 239 K N -0.070 120.157 120.400 -0.290 0.000 2.992 239 K HA 0.188 4.507 4.320 -0.000 0.000 0.178 239 K C -2.055 174.446 176.600 -0.166 0.000 1.122 239 K CA -1.099 55.073 56.287 -0.191 0.000 0.926 239 K CB 1.129 33.528 32.500 -0.168 0.000 1.121 239 K HN -0.199 nan 8.250 nan 0.000 0.610 240 P HA -0.145 nan 4.420 nan 0.000 0.221 240 P C 1.098 178.349 177.300 -0.080 0.000 1.150 240 P CA 0.780 63.807 63.100 -0.121 0.000 0.800 240 P CB 0.276 31.908 31.700 -0.113 0.000 0.787 241 L N -0.235 120.942 121.223 -0.075 0.000 2.265 241 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 241 L C 1.711 178.550 176.870 -0.052 0.000 1.117 241 L CA 1.222 56.028 54.840 -0.056 0.000 0.782 241 L CB -0.945 41.081 42.059 -0.054 0.000 0.914 241 L HN -0.080 nan 8.230 nan 0.000 0.441 242 D N -0.011 120.351 120.400 -0.062 0.000 2.363 242 D HA 0.120 4.759 4.640 -0.000 0.000 0.226 242 D C 0.654 176.928 176.300 -0.042 0.000 1.020 242 D CA 0.491 54.459 54.000 -0.053 0.000 0.892 242 D CB 0.082 40.844 40.800 -0.064 0.000 0.900 242 D HN 0.225 nan 8.370 nan 0.000 0.531 243 I N 1.418 121.964 120.570 -0.040 0.000 2.352 243 I HA 0.033 4.203 4.170 -0.000 0.000 0.290 243 I C 1.396 177.503 176.117 -0.016 0.000 1.036 243 I CA -0.486 60.800 61.300 -0.024 0.000 1.336 243 I CB 1.086 39.074 38.000 -0.019 0.000 1.407 243 I HN -0.169 nan 8.210 nan 0.000 0.497 244 N N 4.461 123.154 118.700 -0.011 0.000 2.069 244 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 244 N C 0.184 175.689 175.510 -0.008 0.000 1.031 244 N CA 1.333 54.377 53.050 -0.010 0.000 0.852 244 N CB -0.088 38.394 38.487 -0.008 0.000 1.018 244 N HN 0.578 nan 8.380 nan 0.000 0.423 245 E N 1.508 121.706 120.200 -0.003 0.000 2.220 245 E HA 0.085 4.435 4.350 -0.000 0.000 0.272 245 E C 0.856 177.455 176.600 -0.002 0.000 1.099 245 E CA 0.044 56.442 56.400 -0.003 0.000 0.907 245 E CB 0.715 30.415 29.700 0.000 0.000 1.022 245 E HN 0.166 nan 8.360 nan 0.000 0.428 246 K N 1.396 121.794 120.400 -0.005 0.000 2.020 246 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 246 K C 1.902 178.502 176.600 0.001 0.000 1.050 246 K CA 2.081 58.365 56.287 -0.004 0.000 0.929 246 K CB -0.345 32.153 32.500 -0.005 0.000 0.714 246 K HN 0.618 nan 8.250 nan 0.000 0.443 247 T N 0.082 114.637 114.554 0.002 0.000 2.915 247 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 247 T C 1.818 176.528 174.700 0.018 0.000 1.071 247 T CA 0.725 62.830 62.100 0.008 0.000 1.132 247 T CB -0.121 68.749 68.868 0.003 0.000 0.878 247 T HN 0.040 nan 8.240 nan 0.000 0.479 248 L N 0.962 122.196 121.223 0.018 0.000 2.131 248 L HA 0.170 4.510 4.340 -0.000 0.000 0.206 248 L C 2.740 179.629 176.870 0.031 0.000 1.087 248 L CA 1.593 56.455 54.840 0.036 0.000 0.767 248 L CB -1.003 41.081 42.059 0.041 0.000 0.917 248 L HN 0.326 nan 8.230 nan 0.000 0.441 249 Q N -0.812 118.995 119.800 0.012 0.000 2.061 249 Q HA -0.290 4.050 4.340 -0.000 0.000 0.204 249 Q C 2.165 178.165 176.000 0.001 0.000 0.984 249 Q CA 2.303 58.103 55.803 -0.005 0.000 0.846 249 Q CB -0.077 28.654 28.738 -0.012 0.000 0.902 249 Q HN 0.652 nan 8.270 nan 0.000 0.421 250 Q N -0.865 118.942 119.800 0.012 0.000 2.123 250 Q HA -0.065 4.275 4.340 -0.000 0.000 0.199 250 Q C 2.009 178.036 176.000 0.044 0.000 0.966 250 Q CA 1.174 56.989 55.803 0.020 0.000 0.845 250 Q CB -0.190 28.559 28.738 0.020 0.000 0.907 250 Q HN 0.553 nan 8.270 nan 0.000 0.439 251 G N 0.900 109.733 108.800 0.056 0.000 2.418 251 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 251 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 251 G C 1.399 176.367 174.900 0.113 0.000 1.158 251 G CA 0.609 45.764 45.100 0.091 0.000 0.771 251 G HN 0.237 nan 8.290 nan 0.000 0.545 252 I N 0.310 120.928 120.570 0.079 0.000 2.226 252 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 252 I C 3.029 179.177 176.117 0.051 0.000 1.100 252 I CA 1.121 62.456 61.300 0.058 0.000 1.374 252 I CB -0.255 37.719 38.000 -0.043 0.000 1.057 252 I HN 0.271 nan 8.210 nan 0.000 0.413 253 Q N 0.486 120.302 119.800 0.026 0.000 2.079 253 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 253 Q C 2.373 178.406 176.000 0.055 0.000 0.974 253 Q CA 1.284 57.094 55.803 0.013 0.000 0.840 253 Q CB -0.125 28.609 28.738 -0.007 0.000 0.898 253 Q HN 0.531 nan 8.270 nan 0.000 0.430 254 L N 0.152 121.433 121.223 0.095 0.000 2.141 254 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 254 L C 2.401 179.426 176.870 0.257 0.000 1.094 254 L CA 0.722 55.656 54.840 0.156 0.000 0.763 254 L CB -0.487 41.674 42.059 0.170 0.000 0.908 254 L HN 0.179 nan 8.230 nan 0.000 0.437 255 A N -0.739 122.234 122.820 0.254 0.000 2.067 255 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 255 A C 2.042 179.865 177.584 0.397 0.000 1.158 255 A CA 1.108 53.356 52.037 0.352 0.000 0.661 255 A CB -0.222 19.016 19.000 0.396 0.000 0.801 255 A HN 0.488 nan 8.150 nan 0.000 0.452 256 Q N -0.075 119.868 119.800 0.238 0.000 2.247 256 Q HA 0.202 4.542 4.340 -0.000 0.000 0.204 256 Q C -0.168 175.856 176.000 0.040 0.000 0.872 256 Q CA -0.332 55.551 55.803 0.133 0.000 0.951 256 Q CB 0.472 29.207 28.738 -0.006 0.000 1.099 256 Q HN 0.484 nan 8.270 nan 0.000 0.501 257 S N 0.893 116.595 115.700 0.004 0.000 2.585 257 S HA 0.236 4.706 4.470 -0.000 0.000 0.273 257 S C 0.059 174.463 174.600 -0.327 0.000 1.339 257 S CA -0.189 57.856 58.200 -0.260 0.000 1.028 257 S CB 0.596 63.490 63.200 -0.510 0.000 0.906 257 S HN 0.232 nan 8.310 nan 0.000 0.528 258 R N 1.481 121.764 120.500 -0.362 0.000 2.198 258 R HA 0.248 4.588 4.340 -0.000 0.000 0.339 258 R C -0.356 175.772 176.300 -0.287 0.000 1.020 258 R CA -0.137 55.858 56.100 -0.174 0.000 0.864 258 R CB 0.419 30.582 30.300 -0.228 0.000 1.105 258 R HN 0.692 nan 8.270 nan 0.000 0.463 259 Y N 0.686 120.998 120.300 0.020 0.000 2.479 259 Y HA 0.138 4.688 4.550 -0.000 0.000 0.283 259 Y C 0.153 175.775 175.900 -0.463 0.000 1.109 259 Y CA 0.315 58.271 58.100 -0.239 0.000 1.239 259 Y CB 0.531 38.856 38.460 -0.226 0.000 1.108 259 Y HN 0.462 nan 8.280 nan 0.000 0.548 260 W N -0.226 121.248 121.300 0.290 0.000 3.107 260 W HA 0.561 5.221 4.660 0.000 0.000 0.331 260 W C -0.914 175.729 176.519 0.207 0.000 1.204 260 W CA -0.988 56.486 57.345 0.215 0.000 1.184 260 W CB 1.187 30.755 29.460 0.180 0.000 1.421 260 W HN -0.453 nan 8.180 nan 0.000 0.544 261 Q N 1.333 121.356 119.800 0.372 0.000 2.356 261 Q HA 0.635 4.975 4.340 -0.000 0.000 0.270 261 Q C -1.261 174.770 176.000 0.051 0.000 1.058 261 Q CA -0.496 55.358 55.803 0.085 0.000 0.802 261 Q CB 2.452 31.173 28.738 -0.028 0.000 1.303 261 Q HN 0.438 nan 8.270 nan 0.000 0.444 262 T N 2.583 117.112 114.554 -0.043 0.000 2.965 262 T HA 0.616 4.966 4.350 -0.000 0.000 0.306 262 T C 0.394 175.039 174.700 -0.092 0.000 0.991 262 T CA 0.739 62.817 62.100 -0.036 0.000 1.001 262 T CB 0.609 69.472 68.868 -0.008 0.000 0.984 262 T HN 1.068 nan 8.240 nan 0.000 0.446 263 G N 5.529 114.274 108.800 -0.091 0.000 2.561 263 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.289 263 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.289 263 G C 0.314 175.117 174.900 -0.162 0.000 1.169 263 G CA 0.751 45.791 45.100 -0.100 0.000 0.980 263 G HN 1.024 nan 8.290 nan 0.000 0.550 264 D N 0.272 120.583 120.400 -0.149 0.000 2.368 264 D HA 0.305 4.945 4.640 -0.000 0.000 0.218 264 D C 1.087 177.257 176.300 -0.216 0.000 1.112 264 D CA 0.416 54.315 54.000 -0.168 0.000 0.834 264 D CB 0.048 40.793 40.800 -0.093 0.000 0.953 264 D HN 0.638 nan 8.370 nan 0.000 0.505 265 M N 0.693 120.149 119.600 -0.241 0.000 2.404 265 M HA 0.440 4.920 4.480 -0.000 0.000 0.338 265 M C -1.738 174.402 176.300 -0.267 0.000 1.150 265 M CA -0.665 54.562 55.300 -0.121 0.000 1.016 265 M CB 1.746 34.368 32.600 0.037 0.000 1.672 265 M HN -0.186 nan 8.290 nan 0.000 0.448 266 Y N 1.753 122.164 120.300 0.185 0.000 2.393 266 Y HA 0.395 4.945 4.550 -0.000 0.000 0.341 266 Y C -0.410 175.653 175.900 0.272 0.000 0.988 266 Y CA -0.677 57.546 58.100 0.205 0.000 1.078 266 Y CB 1.708 40.256 38.460 0.147 0.000 1.203 266 Y HN 0.578 nan 8.280 nan 0.000 0.453 267 Q N 1.831 121.915 119.800 0.474 0.000 2.296 267 Q HA 0.564 4.904 4.340 -0.000 0.000 0.257 267 Q C -0.051 176.251 176.000 0.505 0.000 0.942 267 Q CA -0.218 55.864 55.803 0.467 0.000 0.939 267 Q CB 1.225 30.249 28.738 0.476 0.000 1.198 267 Q HN 0.894 nan 8.270 nan 0.000 0.429 268 G N 2.741 111.811 108.800 0.450 0.000 2.736 268 G HA2 0.501 4.461 3.960 -0.000 0.000 0.229 268 G HA3 0.501 4.461 3.960 -0.000 0.000 0.229 268 G C -0.966 174.133 174.900 0.331 0.000 1.380 268 G CA -0.803 44.590 45.100 0.488 0.000 1.040 268 G HN 0.582 nan 8.290 nan 0.000 0.568 269 L N 1.143 122.531 121.223 0.275 0.000 2.272 269 L HA 0.450 4.790 4.340 -0.000 0.000 0.284 269 L C 1.352 178.281 176.870 0.098 0.000 1.045 269 L CA 0.485 55.352 54.840 0.044 0.000 0.842 269 L CB 0.590 42.673 42.059 0.040 0.000 1.224 269 L HN 1.050 nan 8.230 nan 0.000 0.430 270 G N 2.294 111.121 108.800 0.045 0.000 4.039 270 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 270 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 270 G C 0.009 174.956 174.900 0.078 0.000 1.391 270 G CA -0.190 44.929 45.100 0.030 0.000 0.920 270 G HN 0.511 nan 8.290 nan 0.000 0.599 271 W N 2.290 123.727 121.300 0.230 0.000 2.137 271 W HA 0.577 5.237 4.660 -0.000 0.000 0.344 271 W C 0.809 177.477 176.519 0.248 0.000 1.286 271 W CA -0.189 57.285 57.345 0.214 0.000 1.240 271 W CB 0.420 29.977 29.460 0.161 0.000 1.141 271 W HN 0.317 nan 8.180 nan 0.000 0.579 272 E N 1.612 122.157 120.200 0.575 0.000 2.212 272 E HA 0.542 4.892 4.350 -0.000 0.000 0.268 272 E C -0.846 176.055 176.600 0.502 0.000 0.902 272 E CA -1.082 55.619 56.400 0.503 0.000 0.779 272 E CB 1.716 31.693 29.700 0.462 0.000 1.172 272 E HN 0.180 nan 8.360 nan 0.000 0.409 273 M N 2.084 121.933 119.600 0.414 0.000 2.572 273 M HA 0.494 4.974 4.480 -0.000 0.000 0.299 273 M C -1.502 175.025 176.300 0.380 0.000 1.205 273 M CA -0.391 55.100 55.300 0.318 0.000 0.876 273 M CB 1.750 34.473 32.600 0.205 0.000 1.728 273 M HN 0.299 nan 8.290 nan 0.000 0.458 274 L N 0.344 121.759 121.223 0.321 0.000 2.393 274 L HA 0.561 4.901 4.340 -0.000 0.000 0.260 274 L C -0.795 176.250 176.870 0.292 0.000 1.002 274 L CA -0.729 54.297 54.840 0.310 0.000 0.818 274 L CB 1.912 44.064 42.059 0.155 0.000 1.369 274 L HN 0.537 nan 8.230 nan 0.000 0.412 275 D N 0.731 121.294 120.400 0.271 0.000 2.399 275 D HA 0.015 4.655 4.640 -0.000 0.000 0.241 275 D C -1.008 175.430 176.300 0.229 0.000 1.133 275 D CA 0.198 54.323 54.000 0.208 0.000 0.890 275 D CB 1.141 42.035 40.800 0.156 0.000 1.201 275 D HN 0.336 nan 8.370 nan 0.000 0.432 276 W N 4.239 125.600 121.300 0.102 0.000 2.573 276 W HA 0.306 4.965 4.660 -0.000 0.000 0.326 276 W C -2.338 174.237 176.519 0.093 0.000 1.049 276 W CA -1.869 55.554 57.345 0.131 0.000 1.220 276 W CB 1.170 30.729 29.460 0.165 0.000 1.373 276 W HN 0.236 nan 8.180 nan 0.000 0.507 277 P HA 0.118 nan 4.420 nan 0.000 0.271 277 P C -0.963 175.995 177.300 -0.570 0.000 1.218 277 P CA -0.085 62.256 63.100 -1.265 0.000 0.780 277 P CB 2.169 33.346 31.700 -0.872 0.000 0.901 278 V N 2.164 121.728 119.914 -0.583 0.000 2.732 278 V HA 0.283 4.403 4.120 -0.000 0.000 0.310 278 V C 0.099 175.867 176.094 -0.544 0.000 1.053 278 V CA -0.858 61.214 62.300 -0.380 0.000 0.957 278 V CB 1.645 33.288 31.823 -0.300 0.000 1.018 278 V HN 0.671 nan 8.190 nan 0.000 0.452 279 N N 6.241 124.660 118.700 -0.468 0.000 2.408 279 N HA 0.366 5.106 4.740 -0.000 0.000 0.257 279 N C -1.342 173.749 175.510 -0.697 0.000 1.064 279 N CA -1.856 50.895 53.050 -0.499 0.000 0.952 279 N CB 1.595 39.891 38.487 -0.319 0.000 1.093 279 N HN 0.363 nan 8.380 nan 0.000 0.490 280 P HA -0.161 nan 4.420 nan 0.000 0.215 280 P C 0.283 177.208 177.300 -0.624 0.000 1.157 280 P CA 1.278 63.671 63.100 -1.178 0.000 0.874 280 P CB 0.372 31.108 31.700 -1.606 0.000 0.790 281 D N -0.521 119.614 120.400 -0.441 0.000 2.221 281 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 281 D C 2.216 178.374 176.300 -0.236 0.000 0.982 281 D CA 1.088 54.922 54.000 -0.275 0.000 0.857 281 D CB -0.574 40.105 40.800 -0.203 0.000 0.934 281 D HN 0.191 nan 8.370 nan 0.000 0.475 282 S N 0.284 115.822 115.700 -0.270 0.000 2.345 282 S HA -0.104 4.366 4.470 -0.000 0.000 0.220 282 S C 2.170 176.664 174.600 -0.177 0.000 1.031 282 S CA 1.035 59.112 58.200 -0.204 0.000 0.996 282 S CB -0.191 62.884 63.200 -0.208 0.000 0.882 282 S HN 0.389 nan 8.310 nan 0.000 0.445 283 I N -0.583 119.839 120.570 -0.247 0.000 2.439 283 I HA -0.019 4.151 4.170 -0.000 0.000 0.251 283 I C 2.135 178.203 176.117 -0.081 0.000 1.139 283 I CA 1.144 62.360 61.300 -0.140 0.000 1.438 283 I CB -0.595 37.237 38.000 -0.280 0.000 1.085 283 I HN 0.251 nan 8.210 nan 0.000 0.427 284 I N 2.289 122.762 120.570 -0.161 0.000 2.090 284 I HA -0.271 3.899 4.170 -0.000 0.000 0.236 284 I C 2.315 178.379 176.117 -0.089 0.000 1.064 284 I CA 2.222 63.453 61.300 -0.116 0.000 1.324 284 I CB -0.735 37.181 38.000 -0.139 0.000 1.044 284 I HN 0.297 nan 8.210 nan 0.000 0.399 285 N N 0.565 119.206 118.700 -0.098 0.000 2.166 285 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 285 N C 1.914 177.387 175.510 -0.062 0.000 1.019 285 N CA 1.046 54.051 53.050 -0.076 0.000 0.856 285 N CB -0.323 38.116 38.487 -0.080 0.000 0.993 285 N HN 0.416 nan 8.380 nan 0.000 0.426 286 G N 0.497 109.262 108.800 -0.058 0.000 2.470 286 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 286 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 286 G C 1.562 176.446 174.900 -0.028 0.000 1.121 286 G CA 0.981 46.060 45.100 -0.035 0.000 0.766 286 G HN 0.429 nan 8.290 nan 0.000 0.553 287 S N -0.330 115.351 115.700 -0.031 0.000 2.496 287 S HA 0.015 4.485 4.470 -0.000 0.000 0.224 287 S C 0.813 175.363 174.600 -0.082 0.000 0.996 287 S CA 0.031 58.198 58.200 -0.054 0.000 0.927 287 S CB -0.018 63.144 63.200 -0.064 0.000 0.774 287 S HN 0.295 nan 8.310 nan 0.000 0.524 288 D N 1.998 122.357 120.400 -0.068 0.000 2.493 288 D HA 0.057 4.697 4.640 -0.000 0.000 0.240 288 D C 0.489 176.750 176.300 -0.065 0.000 1.142 288 D CA 0.253 54.216 54.000 -0.062 0.000 0.872 288 D CB 0.333 41.104 40.800 -0.048 0.000 1.173 288 D HN 0.372 nan 8.370 nan 0.000 0.467 289 N N 2.402 121.065 118.700 -0.062 0.000 2.348 289 N HA -0.204 4.536 4.740 -0.000 0.000 0.185 289 N C 1.740 177.227 175.510 -0.039 0.000 1.019 289 N CA 0.735 53.749 53.050 -0.060 0.000 0.880 289 N CB 0.100 38.561 38.487 -0.043 0.000 0.965 289 N HN 0.545 nan 8.380 nan 0.000 0.437 290 K N 0.946 121.328 120.400 -0.030 0.000 2.209 290 K HA -0.113 4.206 4.320 -0.000 0.000 0.204 290 K C 1.479 178.066 176.600 -0.022 0.000 1.048 290 K CA 1.226 57.502 56.287 -0.018 0.000 0.940 290 K CB -0.024 32.466 32.500 -0.016 0.000 0.729 290 K HN 0.246 nan 8.250 nan 0.000 0.451 291 I N 0.824 121.372 120.570 -0.036 0.000 2.685 291 I HA 0.027 4.197 4.170 -0.000 0.000 0.251 291 I C 2.557 178.644 176.117 -0.051 0.000 1.102 291 I CA 0.516 61.793 61.300 -0.038 0.000 1.442 291 I CB -0.183 37.792 38.000 -0.042 0.000 1.194 291 I HN 0.210 nan 8.210 nan 0.000 0.448 292 A N 1.141 123.914 122.820 -0.078 0.000 1.978 292 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 292 A C 2.106 179.609 177.584 -0.136 0.000 1.170 292 A CA 1.503 53.459 52.037 -0.135 0.000 0.636 292 A CB -0.728 18.150 19.000 -0.204 0.000 0.810 292 A HN 0.444 nan 8.150 nan 0.000 0.448 293 L N -1.141 120.040 121.223 -0.069 0.000 2.607 293 L HA 0.270 4.610 4.340 -0.000 0.000 0.228 293 L C 1.116 178.009 176.870 0.038 0.000 1.123 293 L CA -0.083 54.760 54.840 0.005 0.000 0.890 293 L CB -0.288 41.788 42.059 0.028 0.000 1.103 293 L HN 0.366 nan 8.230 nan 0.000 0.468 294 A N 0.654 123.482 122.820 0.012 0.000 2.302 294 A HA 0.699 5.019 4.320 -0.000 0.000 0.285 294 A C 0.398 177.985 177.584 0.005 0.000 1.105 294 A CA -0.252 51.799 52.037 0.023 0.000 0.816 294 A CB 0.559 19.562 19.000 0.004 0.000 1.067 294 A HN 0.181 nan 8.150 nan 0.000 0.489 295 A N 1.914 124.737 122.820 0.005 0.000 2.462 295 A HA 0.578 4.898 4.320 -0.000 0.000 0.243 295 A C 0.401 177.882 177.584 -0.172 0.000 1.076 295 A CA -0.019 51.942 52.037 -0.127 0.000 0.773 295 A CB 0.147 18.993 19.000 -0.257 0.000 1.010 295 A HN 0.753 nan 8.150 nan 0.000 0.493 296 R N 1.965 122.337 120.500 -0.213 0.000 2.651 296 R HA 0.430 4.770 4.340 -0.000 0.000 0.278 296 R C -3.143 173.030 176.300 -0.211 0.000 1.010 296 R CA -1.814 54.185 56.100 -0.169 0.000 0.896 296 R CB 2.276 32.520 30.300 -0.092 0.000 1.211 296 R HN 0.573 nan 8.270 nan 0.000 0.456 297 P HA 0.091 nan 4.420 nan 0.000 0.271 297 P C -0.251 176.997 177.300 -0.087 0.000 1.218 297 P CA -0.214 62.787 63.100 -0.165 0.000 0.780 297 P CB 0.941 32.569 31.700 -0.119 0.000 0.901 298 V N -0.140 119.735 119.914 -0.064 0.000 2.769 298 V HA 0.598 4.718 4.120 -0.000 0.000 0.312 298 V C -0.274 175.943 176.094 0.204 0.000 1.061 298 V CA -0.980 61.357 62.300 0.062 0.000 0.931 298 V CB 2.355 34.167 31.823 -0.018 0.000 1.010 298 V HN 0.268 nan 8.190 nan 0.000 0.433 299 K N 2.679 123.243 120.400 0.273 0.000 2.265 299 K HA 0.716 5.036 4.320 -0.000 0.000 0.267 299 K C 0.085 176.903 176.600 0.363 0.000 0.994 299 K CA -0.188 56.257 56.287 0.263 0.000 0.860 299 K CB 1.896 34.486 32.500 0.149 0.000 1.099 299 K HN 1.107 nan 8.250 nan 0.000 0.448 300 A N 4.372 127.379 122.820 0.311 0.000 2.462 300 A HA 0.251 4.571 4.320 -0.000 0.000 0.243 300 A C 0.222 177.763 177.584 -0.073 0.000 1.076 300 A CA -0.053 51.940 52.037 -0.074 0.000 0.773 300 A CB -0.113 18.774 19.000 -0.189 0.000 1.010 300 A HN 0.722 nan 8.150 nan 0.000 0.493 301 I N 2.482 122.947 120.570 -0.175 0.000 2.306 301 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 301 I C -0.249 175.777 176.117 -0.151 0.000 1.036 301 I CA 0.084 61.330 61.300 -0.090 0.000 1.221 301 I CB 1.249 39.214 38.000 -0.058 0.000 1.385 301 I HN 0.540 nan 8.210 nan 0.000 0.472 302 T N 6.538 121.034 114.554 -0.097 0.000 2.842 302 T HA 0.410 4.759 4.350 -0.000 0.000 0.308 302 T C -1.675 172.987 174.700 -0.063 0.000 1.041 302 T CA -0.970 61.077 62.100 -0.089 0.000 0.964 302 T CB 0.852 69.685 68.868 -0.060 0.000 0.972 302 T HN 0.452 nan 8.240 nan 0.000 0.460 303 P HA 0.484 nan 4.420 nan 0.000 0.279 303 P C -2.998 174.219 177.300 -0.140 0.000 1.276 303 P CA -1.898 61.146 63.100 -0.093 0.000 0.801 303 P CB -0.001 31.657 31.700 -0.069 0.000 1.127 304 P HA 0.082 nan 4.420 nan 0.000 0.266 304 P C -0.323 176.817 177.300 -0.266 0.000 1.195 304 P CA 0.392 63.301 63.100 -0.317 0.000 0.768 304 P CB 0.033 31.394 31.700 -0.564 0.000 0.838 305 T N 5.136 119.529 114.554 -0.267 0.000 2.832 305 T HA 0.258 4.608 4.350 -0.000 0.000 0.296 305 T C -2.131 172.432 174.700 -0.227 0.000 0.968 305 T CA -1.054 60.916 62.100 -0.217 0.000 1.107 305 T CB -0.033 68.698 68.868 -0.229 0.000 0.916 305 T HN 0.264 nan 8.240 nan 0.000 0.517 306 P HA 0.212 nan 4.420 nan 0.000 0.270 306 P C -0.544 176.678 177.300 -0.131 0.000 1.223 306 P CA -0.469 62.548 63.100 -0.138 0.000 0.785 306 P CB 0.312 31.954 31.700 -0.097 0.000 0.923 307 A N 2.360 125.117 122.820 -0.105 0.000 2.592 307 A HA 0.012 4.332 4.320 -0.000 0.000 0.250 307 A C 0.183 177.711 177.584 -0.093 0.000 1.017 307 A CA 0.340 52.322 52.037 -0.092 0.000 0.794 307 A CB -0.877 18.082 19.000 -0.068 0.000 0.917 307 A HN 0.370 nan 8.150 nan 0.000 0.515 308 V N 5.931 125.784 119.914 -0.103 0.000 2.385 308 V HA 0.111 4.231 4.120 -0.000 0.000 0.269 308 V C 1.558 177.615 176.094 -0.061 0.000 1.043 308 V CA -0.172 62.076 62.300 -0.087 0.000 0.906 308 V CB 0.780 32.538 31.823 -0.107 0.000 0.995 308 V HN 1.062 nan 8.190 nan 0.000 0.467 309 R N 3.614 124.085 120.500 -0.049 0.000 2.091 309 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 309 R C 1.326 177.612 176.300 -0.024 0.000 1.136 309 R CA 1.481 57.555 56.100 -0.044 0.000 0.959 309 R CB -0.092 30.182 30.300 -0.043 0.000 0.856 309 R HN 0.757 nan 8.270 nan 0.000 0.437 310 A N 1.197 124.030 122.820 0.022 0.000 3.056 310 A HA 0.304 4.624 4.320 -0.000 0.000 0.274 310 A C -0.647 177.034 177.584 0.161 0.000 1.661 310 A CA 0.004 52.106 52.037 0.108 0.000 1.363 310 A CB 0.154 19.243 19.000 0.148 0.000 1.139 310 A HN 0.077 nan 8.150 nan 0.000 0.598 311 S N 0.664 116.429 115.700 0.110 0.000 2.595 311 S HA 0.568 5.038 4.470 -0.000 0.000 0.281 311 S C -1.105 173.581 174.600 0.143 0.000 1.117 311 S CA -0.599 57.685 58.200 0.141 0.000 0.873 311 S CB 1.309 64.511 63.200 0.003 0.000 1.108 311 S HN 0.702 nan 8.310 nan 0.000 0.477 312 W N 3.440 124.769 121.300 0.048 0.000 2.314 312 W HA 0.614 5.274 4.660 -0.000 0.000 0.310 312 W C -1.981 174.406 176.519 -0.220 0.000 1.075 312 W CA -0.550 56.777 57.345 -0.029 0.000 1.253 312 W CB 0.708 30.263 29.460 0.159 0.000 1.238 312 W HN 0.357 nan 8.180 nan 0.000 0.440 313 V N 7.646 127.123 119.914 -0.729 0.000 2.448 313 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 313 V C -0.103 175.612 176.094 -0.630 0.000 1.025 313 V CA -0.384 61.472 62.300 -0.740 0.000 0.859 313 V CB 1.366 32.264 31.823 -1.541 0.000 0.988 313 V HN 0.700 nan 8.190 nan 0.000 0.431 314 H N 2.663 121.683 119.070 -0.084 0.000 2.948 314 H HA 0.914 5.470 4.556 -0.000 0.000 0.315 314 H C -1.315 174.281 175.328 0.446 0.000 1.360 314 H CA -1.293 54.824 56.048 0.116 0.000 1.125 314 H CB 2.236 32.090 29.762 0.153 0.000 1.844 314 H HN 0.421 nan 8.280 nan 0.000 0.529 315 K N 1.111 121.644 120.400 0.221 0.000 2.570 315 K HA 0.257 4.577 4.320 -0.000 0.000 0.256 315 K C -1.406 175.327 176.600 0.222 0.000 0.939 315 K CA -0.045 56.324 56.287 0.138 0.000 0.833 315 K CB 2.025 34.590 32.500 0.109 0.000 1.318 315 K HN 0.929 nan 8.250 nan 0.000 0.433 316 T N -0.066 114.607 114.554 0.199 0.000 2.918 316 T HA 0.877 5.227 4.350 -0.000 0.000 0.283 316 T C 0.324 175.129 174.700 0.175 0.000 1.001 316 T CA -0.515 61.739 62.100 0.257 0.000 1.041 316 T CB 1.660 70.575 68.868 0.077 0.000 1.028 316 T HN 0.639 nan 8.240 nan 0.000 0.511 317 G N -0.744 108.163 108.800 0.178 0.000 2.733 317 G HA2 0.747 4.707 3.960 -0.000 0.000 0.297 317 G HA3 0.747 4.707 3.960 -0.000 0.000 0.297 317 G C -1.565 173.432 174.900 0.161 0.000 1.422 317 G CA -0.592 44.615 45.100 0.179 0.000 0.942 317 G HN 1.142 nan 8.290 nan 0.000 0.510 318 A N 0.414 123.328 122.820 0.155 0.000 2.589 318 A HA 0.975 5.295 4.320 -0.000 0.000 0.296 318 A C -0.093 177.575 177.584 0.140 0.000 1.062 318 A CA 0.107 52.236 52.037 0.155 0.000 0.686 318 A CB 1.646 20.704 19.000 0.096 0.000 1.282 318 A HN 1.928 nan 8.150 nan 0.000 0.404 319 T N -1.998 112.672 114.554 0.193 0.000 2.742 319 T HA 0.645 4.995 4.350 -0.000 0.000 0.282 319 T C 1.333 176.137 174.700 0.173 0.000 1.025 319 T CA 0.163 62.349 62.100 0.144 0.000 1.020 319 T CB 0.984 69.980 68.868 0.212 0.000 1.317 319 T HN 1.665 nan 8.240 nan 0.000 0.538 320 G N -0.086 108.799 108.800 0.141 0.000 2.469 320 G HA2 0.109 4.069 3.960 -0.000 0.000 0.219 320 G HA3 0.109 4.069 3.960 -0.000 0.000 0.219 320 G C 1.137 176.132 174.900 0.158 0.000 1.150 320 G CA 0.724 45.900 45.100 0.126 0.000 0.763 320 G HN 1.244 nan 8.290 nan 0.000 0.561 321 G N -1.395 107.546 108.800 0.234 0.000 3.519 321 G HA2 0.501 4.461 3.960 -0.000 0.000 0.269 321 G HA3 0.501 4.461 3.960 -0.000 0.000 0.269 321 G C -0.491 174.430 174.900 0.036 0.000 1.028 321 G CA -0.500 44.669 45.100 0.114 0.000 0.809 321 G HN 0.197 nan 8.290 nan 0.000 0.521 322 F N -0.620 119.463 119.950 0.222 0.000 2.613 322 F HA 0.724 5.251 4.527 -0.000 0.000 0.314 322 F C 0.320 176.265 175.800 0.242 0.000 1.075 322 F CA -0.994 57.177 58.000 0.286 0.000 0.945 322 F CB 2.473 41.662 39.000 0.316 0.000 1.310 322 F HN 0.039 nan 8.300 nan 0.000 0.467 323 G N 0.540 109.632 108.800 0.487 0.000 2.719 323 G HA2 0.577 4.537 3.960 -0.000 0.000 0.298 323 G HA3 0.577 4.537 3.960 -0.000 0.000 0.298 323 G C -1.665 173.418 174.900 0.304 0.000 1.433 323 G CA -0.754 44.514 45.100 0.280 0.000 1.034 323 G HN 0.755 nan 8.290 nan 0.000 0.517 324 S N 0.503 116.348 115.700 0.243 0.000 2.632 324 S HA 0.854 5.324 4.470 -0.000 0.000 0.289 324 S C -1.541 173.256 174.600 0.329 0.000 1.115 324 S CA -0.995 57.370 58.200 0.275 0.000 0.889 324 S CB 2.468 65.823 63.200 0.259 0.000 1.116 324 S HN 1.180 nan 8.310 nan 0.000 0.486 325 Y N 0.125 120.537 120.300 0.186 0.000 2.482 325 Y HA 0.637 5.187 4.550 -0.000 0.000 0.334 325 Y C -1.985 174.070 175.900 0.258 0.000 1.091 325 Y CA -0.923 57.300 58.100 0.205 0.000 1.027 325 Y CB 1.593 40.174 38.460 0.201 0.000 1.306 325 Y HN 0.776 nan 8.280 nan 0.000 0.446 326 V N 4.583 124.349 119.914 -0.247 0.000 2.638 326 V HA 0.979 5.099 4.120 -0.000 0.000 0.306 326 V C -0.862 174.995 176.094 -0.395 0.000 1.052 326 V CA -0.252 61.983 62.300 -0.108 0.000 0.885 326 V CB 1.503 33.515 31.823 0.315 0.000 0.999 326 V HN 1.014 nan 8.190 nan 0.000 0.424 327 A N 4.659 127.268 122.820 -0.351 0.000 2.574 327 A HA 1.033 5.353 4.320 -0.000 0.000 0.297 327 A C -1.325 175.983 177.584 -0.460 0.000 1.062 327 A CA -0.511 51.178 52.037 -0.579 0.000 0.686 327 A CB 1.827 20.338 19.000 -0.814 0.000 1.285 327 A HN 1.466 nan 8.150 nan 0.000 0.403 328 F N -0.834 118.667 119.950 -0.747 0.000 2.713 328 F HA 0.832 5.359 4.527 -0.000 0.000 0.311 328 F C -1.478 173.966 175.800 -0.593 0.000 1.141 328 F CA -1.224 56.417 58.000 -0.599 0.000 0.939 328 F CB 1.256 39.969 39.000 -0.479 0.000 1.325 328 F HN 0.330 nan 8.300 nan 0.000 0.453 329 I N 2.198 122.597 120.570 -0.286 0.000 2.466 329 I HA 0.320 4.490 4.170 -0.000 0.000 0.279 329 I C -2.161 173.855 176.117 -0.168 0.000 1.033 329 I CA -1.887 59.213 61.300 -0.333 0.000 1.123 329 I CB 2.013 39.672 38.000 -0.568 0.000 1.237 329 I HN 0.378 nan 8.210 nan 0.000 0.460 330 P HA -0.220 nan 4.420 nan 0.000 0.216 330 P C 1.419 178.651 177.300 -0.113 0.000 1.153 330 P CA 1.226 64.288 63.100 -0.062 0.000 0.858 330 P CB 0.317 31.995 31.700 -0.038 0.000 0.789 331 E N -0.014 120.115 120.200 -0.119 0.000 2.160 331 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 331 E C 1.102 177.621 176.600 -0.136 0.000 0.991 331 E CA 1.101 57.437 56.400 -0.105 0.000 0.810 331 E CB -0.102 29.556 29.700 -0.070 0.000 0.742 331 E HN 0.090 nan 8.360 nan 0.000 0.466 332 K N 0.184 120.464 120.400 -0.200 0.000 2.358 332 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 332 K C -0.255 176.226 176.600 -0.197 0.000 1.025 332 K CA 0.314 56.478 56.287 -0.204 0.000 1.104 332 K CB 0.528 32.860 32.500 -0.279 0.000 0.855 332 K HN 0.192 nan 8.250 nan 0.000 0.531 333 E N 0.729 120.822 120.200 -0.179 0.000 2.476 333 E HA -0.229 4.121 4.350 -0.000 0.000 0.251 333 E C -0.606 175.890 176.600 -0.173 0.000 1.130 333 E CA 0.227 56.521 56.400 -0.176 0.000 0.736 333 E CB -1.608 27.984 29.700 -0.180 0.000 1.298 333 E HN 0.068 nan 8.360 nan 0.000 0.400 334 L N -0.158 120.967 121.223 -0.165 0.000 2.362 334 L HA 0.814 5.154 4.340 -0.000 0.000 0.271 334 L C 0.221 177.026 176.870 -0.108 0.000 1.002 334 L CA 0.238 55.005 54.840 -0.121 0.000 0.818 334 L CB 2.049 44.019 42.059 -0.147 0.000 1.298 334 L HN 0.091 nan 8.230 nan 0.000 0.420 335 G N 3.964 112.732 108.800 -0.054 0.000 2.623 335 G HA2 0.614 4.574 3.960 -0.000 0.000 0.290 335 G HA3 0.614 4.574 3.960 -0.000 0.000 0.290 335 G C -2.236 172.668 174.900 0.007 0.000 1.437 335 G CA -0.440 44.632 45.100 -0.047 0.000 0.798 335 G HN 0.778 nan 8.290 nan 0.000 0.488 336 I N -0.200 120.379 120.570 0.015 0.000 2.775 336 I HA 0.654 4.824 4.170 -0.000 0.000 0.295 336 I C -1.356 174.829 176.117 0.113 0.000 1.287 336 I CA -0.931 60.424 61.300 0.091 0.000 1.029 336 I CB 2.322 40.400 38.000 0.130 0.000 1.282 336 I HN 0.408 nan 8.210 nan 0.000 0.426 337 V N 7.252 127.271 119.914 0.175 0.000 2.656 337 V HA 0.548 4.668 4.120 -0.000 0.000 0.307 337 V C -0.497 175.738 176.094 0.235 0.000 1.051 337 V CA -0.462 61.958 62.300 0.201 0.000 0.893 337 V CB 1.897 33.851 31.823 0.218 0.000 0.999 337 V HN 0.643 nan 8.190 nan 0.000 0.426 338 M N 5.960 125.713 119.600 0.255 0.000 2.093 338 M HA 0.582 5.062 4.480 -0.000 0.000 0.297 338 M C -1.405 175.017 176.300 0.204 0.000 0.938 338 M CA -0.137 55.323 55.300 0.267 0.000 0.920 338 M CB 1.766 34.580 32.600 0.357 0.000 1.517 338 M HN 0.398 nan 8.290 nan 0.000 0.427 339 L N 2.866 124.111 121.223 0.037 0.000 2.341 339 L HA 1.000 5.340 4.340 -0.000 0.000 0.278 339 L C -0.337 176.435 176.870 -0.162 0.000 1.005 339 L CA -0.692 54.038 54.840 -0.184 0.000 0.818 339 L CB 1.810 43.416 42.059 -0.755 0.000 1.259 339 L HN 0.772 nan 8.230 nan 0.000 0.418 340 A N 1.861 124.840 122.820 0.264 0.000 2.515 340 A HA 0.584 4.904 4.320 -0.000 0.000 0.298 340 A C -0.636 177.350 177.584 0.669 0.000 1.059 340 A CA -0.769 51.552 52.037 0.475 0.000 0.698 340 A CB 1.374 20.631 19.000 0.428 0.000 1.289 340 A HN 0.753 nan 8.150 nan 0.000 0.404 341 N N 1.102 120.109 118.700 0.513 0.000 2.758 341 N HA 0.225 4.965 4.740 -0.000 0.000 0.293 341 N C -0.525 174.994 175.510 0.016 0.000 1.273 341 N CA -0.137 52.909 53.050 -0.007 0.000 1.022 341 N CB 0.193 38.605 38.487 -0.125 0.000 1.334 341 N HN 0.611 nan 8.380 nan 0.000 0.519 342 K N 0.140 120.648 120.400 0.180 0.000 2.561 342 K HA 0.207 4.527 4.320 -0.000 0.000 0.254 342 K C -1.716 175.084 176.600 0.334 0.000 0.942 342 K CA -0.651 55.763 56.287 0.212 0.000 0.818 342 K CB 1.080 33.695 32.500 0.192 0.000 1.306 342 K HN 0.003 nan 8.250 nan 0.000 0.435 343 N N 4.029 122.882 118.700 0.254 0.000 2.555 343 N HA 0.107 4.847 4.740 -0.000 0.000 0.244 343 N C -1.328 174.307 175.510 0.209 0.000 1.114 343 N CA -0.179 52.999 53.050 0.214 0.000 0.963 343 N CB -0.105 38.474 38.487 0.153 0.000 1.276 343 N HN 0.442 nan 8.380 nan 0.000 0.510 344 Y N 1.430 121.783 120.300 0.088 0.000 2.403 344 Y HA 0.724 5.274 4.550 -0.000 0.000 0.323 344 Y C -2.416 173.510 175.900 0.044 0.000 1.226 344 Y CA -3.518 54.616 58.100 0.056 0.000 1.235 344 Y CB -0.666 37.822 38.460 0.048 0.000 1.248 344 Y HN 0.282 nan 8.280 nan 0.000 0.489 345 P HA -0.045 nan 4.420 nan 0.000 0.261 345 P C 0.202 177.393 177.300 -0.183 0.000 1.173 345 P CA 0.417 63.483 63.100 -0.057 0.000 0.760 345 P CB 0.666 32.379 31.700 0.021 0.000 0.783 346 N N 4.821 123.412 118.700 -0.181 0.000 2.061 346 N HA -0.149 4.591 4.740 -0.000 0.000 0.193 346 N C -0.862 174.539 175.510 -0.182 0.000 1.030 346 N CA 1.906 54.827 53.050 -0.215 0.000 0.856 346 N CB -1.878 36.513 38.487 -0.160 0.000 1.023 346 N HN 0.448 nan 8.380 nan 0.000 0.424 347 P HA -0.085 nan 4.420 nan 0.000 0.216 347 P C 1.094 178.370 177.300 -0.040 0.000 1.150 347 P CA 1.596 64.650 63.100 -0.076 0.000 0.843 347 P CB -0.085 31.586 31.700 -0.050 0.000 0.787 348 A N -0.161 122.662 122.820 0.005 0.000 1.933 348 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 348 A C 2.201 179.864 177.584 0.132 0.000 1.175 348 A CA 1.421 53.518 52.037 0.100 0.000 0.628 348 A CB -0.914 18.220 19.000 0.224 0.000 0.814 348 A HN 0.119 nan 8.150 nan 0.000 0.444 349 R N -0.649 119.866 120.500 0.025 0.000 2.062 349 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 349 R C 2.019 178.265 176.300 -0.090 0.000 1.136 349 R CA 1.457 57.559 56.100 0.003 0.000 0.948 349 R CB -0.732 29.427 30.300 -0.235 0.000 0.845 349 R HN 0.358 nan 8.270 nan 0.000 0.430 350 V N 1.854 121.596 119.914 -0.287 0.000 2.343 350 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 350 V C 2.038 178.216 176.094 0.141 0.000 1.051 350 V CA 2.076 64.275 62.300 -0.168 0.000 1.036 350 V CB -0.582 31.142 31.823 -0.163 0.000 0.654 350 V HN 0.295 nan 8.190 nan 0.000 0.451 351 D N 0.571 121.023 120.400 0.087 0.000 2.116 351 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 351 D C 2.160 178.597 176.300 0.228 0.000 0.998 351 D CA 1.922 56.010 54.000 0.147 0.000 0.836 351 D CB -0.184 40.664 40.800 0.080 0.000 0.951 351 D HN 0.373 nan 8.370 nan 0.000 0.449 352 A N 0.496 123.427 122.820 0.185 0.000 1.902 352 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 352 A C 2.392 180.125 177.584 0.248 0.000 1.181 352 A CA 2.504 54.646 52.037 0.175 0.000 0.623 352 A CB -0.939 18.145 19.000 0.141 0.000 0.818 352 A HN 0.325 nan 8.150 nan 0.000 0.443 353 A N -1.193 121.847 122.820 0.366 0.000 1.898 353 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 353 A C 2.119 180.044 177.584 0.569 0.000 1.181 353 A CA 1.315 53.655 52.037 0.506 0.000 0.620 353 A CB -0.924 18.569 19.000 0.822 0.000 0.819 353 A HN 0.876 nan 8.150 nan 0.000 0.442 354 W N 0.743 122.283 121.300 0.400 0.000 2.355 354 W HA -0.209 4.451 4.660 -0.000 0.000 0.309 354 W C 1.894 178.552 176.519 0.231 0.000 1.206 354 W CA 2.026 59.553 57.345 0.303 0.000 1.284 354 W CB -0.274 29.225 29.460 0.065 0.000 1.145 354 W HN 0.384 nan 8.180 nan 0.000 0.502 355 Q N 0.716 120.606 119.800 0.150 0.000 2.061 355 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 355 Q C 2.267 178.226 176.000 -0.068 0.000 0.984 355 Q CA 2.217 58.018 55.803 -0.004 0.000 0.846 355 Q CB -0.971 27.821 28.738 0.090 0.000 0.902 355 Q HN 0.502 nan 8.270 nan 0.000 0.421 356 I N 0.324 120.907 120.570 0.021 0.000 2.133 356 I HA -0.268 3.902 4.170 -0.000 0.000 0.238 356 I C 2.353 178.461 176.117 -0.014 0.000 1.074 356 I CA 0.966 62.271 61.300 0.008 0.000 1.342 356 I CB -0.368 37.663 38.000 0.052 0.000 1.053 356 I HN 0.125 nan 8.210 nan 0.000 0.404 357 L N 0.392 121.636 121.223 0.035 0.000 2.141 357 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 357 L C 2.248 179.066 176.870 -0.086 0.000 1.094 357 L CA 1.236 56.087 54.840 0.019 0.000 0.763 357 L CB -0.787 41.345 42.059 0.121 0.000 0.908 357 L HN 0.340 nan 8.230 nan 0.000 0.437 358 N N 0.498 119.011 118.700 -0.311 0.000 2.244 358 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 358 N C 1.780 177.186 175.510 -0.172 0.000 1.016 358 N CA 1.329 54.125 53.050 -0.423 0.000 0.866 358 N CB 0.040 37.873 38.487 -1.091 0.000 0.980 358 N HN 0.267 nan 8.380 nan 0.000 0.430 359 A N 0.096 122.831 122.820 -0.142 0.000 1.930 359 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 359 A C 2.015 179.582 177.584 -0.028 0.000 1.175 359 A CA 0.853 52.850 52.037 -0.068 0.000 0.627 359 A CB -0.499 18.463 19.000 -0.063 0.000 0.815 359 A HN 0.348 nan 8.150 nan 0.000 0.443 360 L N -1.945 119.271 121.223 -0.010 0.000 2.558 360 L HA 0.410 4.750 4.340 -0.000 0.000 0.225 360 L C 0.839 177.785 176.870 0.127 0.000 1.128 360 L CA 0.445 55.323 54.840 0.064 0.000 0.868 360 L CB -0.472 41.644 42.059 0.094 0.000 1.006 360 L HN 0.538 nan 8.230 nan 0.000 0.454 361 A N 0.000 122.857 122.820 0.062 0.000 2.254 361 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 361 A CA 0.000 52.080 52.037 0.072 0.000 0.836 361 A CB 0.000 19.009 19.000 0.015 0.000 0.831 361 A HN 0.000 nan 8.150 nan 0.000 0.486