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 3hri_1_D DATA FIRST_RESID 47 DATA SEQUENCE MVETEPVQGC RDFPPETMRL RKYLFDVFHS TARKFGFEEY DSPVLESEEL DATA SEQUENCE YIRKAGEEIT EQMFNFITXX XHRVALRPEM TPSLARQLLA KGRSLLLPAK DATA SEQUENCE WYSIPQCWRY EAITRGRRRE HYQWNMDIIG VKSVSSEVEL VCAACTAMQS DATA SEQUENCE LGLSSKDVGV KINSRKILQT VVEXXXXXXD KFAPVCVIVX XXXXXPREEV DATA SEQUENCE VAQLAAIGLE SNVVDAITST LSLKTIDEIA QRXXXEHEAV RELRDFITQI DATA SEQUENCE EAYGFGDWVI FDASVVRGLA YYTGIVFEGF DRDGNFRALC GGGRYDNLLT DATA SEQUENCE TYGSPTAVPC VGFGFGDCVI VELLNEKKLL PELHHVVDDL VIPFDETMRP DATA SEQUENCE HALSILRRLR DAGRSADIVF DKKKVVQAFN YADRIGALRA VLVAPDEWAR DATA SEQUENCE GEVRVKMLRX XXXXXXXXXX XGIVLPVD 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 47 M HA 0.000 nan 4.480 nan 0.000 0.227 47 M C 0.000 176.301 176.300 0.002 0.000 1.140 47 M CA 0.000 55.300 55.300 0.001 0.000 0.988 47 M CB 0.000 32.600 32.600 0.001 0.000 1.302 48 V N 0.030 119.946 119.914 0.002 0.000 3.432 48 V HA 0.516 4.636 4.120 -0.001 0.000 0.304 48 V C 0.541 176.639 176.094 0.006 0.000 1.107 48 V CA 0.381 62.683 62.300 0.004 0.000 1.153 48 V CB 0.044 31.870 31.823 0.004 0.000 1.072 48 V HN 0.986 nan 8.190 nan 0.000 0.485 49 E N 0.775 120.980 120.200 0.008 0.000 2.292 49 E HA 0.319 4.668 4.350 -0.001 0.000 0.265 49 E C 1.217 177.824 176.600 0.011 0.000 1.093 49 E CA 0.183 56.590 56.400 0.011 0.000 0.922 49 E CB -0.034 29.676 29.700 0.016 0.000 1.001 49 E HN 1.225 nan 8.360 nan 0.000 0.444 50 T N -0.070 114.489 114.554 0.009 0.000 3.023 50 T HA -0.030 4.320 4.350 -0.001 0.000 0.266 50 T C 0.647 175.352 174.700 0.009 0.000 1.093 50 T CA 0.878 62.982 62.100 0.007 0.000 1.129 50 T CB 0.019 68.889 68.868 0.004 0.000 0.899 50 T HN 0.612 nan 8.240 nan 0.000 0.491 51 E N 2.571 122.777 120.200 0.010 0.000 2.371 51 E HA 0.323 4.673 4.350 -0.001 0.000 0.257 51 E C -2.123 174.489 176.600 0.020 0.000 1.134 51 E CA -2.027 54.380 56.400 0.011 0.000 0.919 51 E CB 0.444 30.151 29.700 0.010 0.000 1.025 51 E HN 0.350 nan 8.360 nan 0.000 0.438 52 P HA 0.061 nan 4.420 nan 0.000 0.278 52 P C -0.498 176.839 177.300 0.061 0.000 1.266 52 P CA -0.453 62.673 63.100 0.044 0.000 0.807 52 P CB 0.473 32.200 31.700 0.044 0.000 1.094 53 V N 1.379 121.344 119.914 0.085 0.000 2.555 53 V HA -0.143 3.977 4.120 -0.001 0.000 0.299 53 V C 1.234 177.405 176.094 0.128 0.000 1.012 53 V CA 0.684 63.053 62.300 0.114 0.000 1.180 53 V CB -1.086 30.823 31.823 0.144 0.000 0.887 53 V HN 0.615 nan 8.190 nan 0.000 0.476 54 Q N 4.253 124.122 119.800 0.115 0.000 2.757 54 Q HA 0.129 4.468 4.340 -0.001 0.000 0.366 54 Q C 1.262 177.338 176.000 0.128 0.000 1.083 54 Q CA 1.706 57.571 55.803 0.102 0.000 1.146 54 Q CB -0.118 28.679 28.738 0.099 0.000 1.060 54 Q HN 1.167 nan 8.270 nan 0.000 0.416 55 G N 1.542 110.393 108.800 0.085 0.000 2.217 55 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.246 55 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.246 55 G C 0.019 174.952 174.900 0.056 0.000 0.990 55 G CA -0.092 45.054 45.100 0.077 0.000 0.627 55 G HN 0.768 nan 8.290 nan 0.000 0.522 56 C N 0.704 120.048 119.300 0.072 0.000 2.397 56 C HA 0.874 5.334 4.460 -0.001 0.000 0.343 56 C C 0.576 175.564 174.990 -0.003 0.000 1.188 56 C CA -1.028 58.015 59.018 0.042 0.000 1.992 56 C CB 1.380 29.220 27.740 0.167 0.000 2.358 56 C HN 0.515 nan 8.230 nan 0.000 0.518 57 R N 1.154 121.616 120.500 -0.063 0.000 2.445 57 R HA 0.425 4.765 4.340 -0.001 0.000 0.308 57 R C -1.070 175.035 176.300 -0.325 0.000 0.961 57 R CA -0.512 55.436 56.100 -0.255 0.000 0.862 57 R CB 1.021 31.032 30.300 -0.482 0.000 1.144 57 R HN 0.673 nan 8.270 nan 0.000 0.447 58 D N 1.731 121.965 120.400 -0.277 0.000 2.341 58 D HA 0.113 4.752 4.640 -0.001 0.000 0.245 58 D C -0.478 175.566 176.300 -0.426 0.000 1.106 58 D CA 0.412 54.301 54.000 -0.185 0.000 0.905 58 D CB 0.747 41.503 40.800 -0.074 0.000 1.202 58 D HN 0.337 nan 8.370 nan 0.000 0.426 59 F N 2.118 122.080 119.950 0.019 0.000 2.449 59 F HA 0.232 4.759 4.527 -0.000 0.000 0.329 59 F C -1.686 174.102 175.800 -0.020 0.000 1.245 59 F CA -1.562 56.432 58.000 -0.010 0.000 1.193 59 F CB 1.012 39.998 39.000 -0.024 0.000 1.425 59 F HN -0.029 nan 8.300 nan 0.000 0.544 60 P HA 0.154 nan 4.420 nan 0.000 0.272 60 P C -2.258 175.065 177.300 0.038 0.000 1.240 60 P CA -1.309 61.816 63.100 0.043 0.000 0.791 60 P CB 0.792 32.497 31.700 0.008 0.000 0.978 61 P HA -0.240 nan 4.420 nan 0.000 0.217 61 P C 1.440 178.737 177.300 -0.005 0.000 1.151 61 P CA 1.837 64.932 63.100 -0.009 0.000 0.849 61 P CB -0.123 31.551 31.700 -0.043 0.000 0.787 62 E N -1.262 118.936 120.200 -0.003 0.000 2.038 62 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 62 E C 1.655 178.245 176.600 -0.017 0.000 1.000 62 E CA 1.745 58.136 56.400 -0.015 0.000 0.803 62 E CB -1.690 28.000 29.700 -0.016 0.000 0.750 62 E HN 0.153 nan 8.360 nan 0.000 0.448 63 T N 0.691 115.249 114.554 0.007 0.000 2.857 63 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 63 T C 1.721 176.482 174.700 0.101 0.000 1.048 63 T CA 1.373 63.497 62.100 0.039 0.000 1.139 63 T CB -0.207 68.671 68.868 0.017 0.000 0.874 63 T HN 0.064 nan 8.240 nan 0.000 0.455 64 M N 1.164 120.828 119.600 0.106 0.000 2.279 64 M HA 0.040 4.520 4.480 -0.001 0.000 0.264 64 M C 2.042 178.301 176.300 -0.069 0.000 1.062 64 M CA 1.345 56.662 55.300 0.028 0.000 1.099 64 M CB -0.324 32.279 32.600 0.006 0.000 1.394 64 M HN -0.032 nan 8.290 nan 0.000 0.426 65 R N -0.721 119.756 120.500 -0.040 0.000 2.073 65 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 65 R C 1.983 178.249 176.300 -0.056 0.000 1.134 65 R CA 1.623 57.694 56.100 -0.049 0.000 0.952 65 R CB -0.679 29.593 30.300 -0.046 0.000 0.850 65 R HN 0.415 nan 8.270 nan 0.000 0.433 66 L N 1.054 122.239 121.223 -0.063 0.000 2.131 66 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 66 L C 2.221 179.061 176.870 -0.051 0.000 1.092 66 L CA 1.762 56.573 54.840 -0.049 0.000 0.759 66 L CB -0.519 41.509 42.059 -0.053 0.000 0.903 66 L HN 0.104 nan 8.230 nan 0.000 0.435 67 R N -0.314 120.085 120.500 -0.169 0.000 2.066 67 R HA -0.221 4.118 4.340 -0.001 0.000 0.232 67 R C 2.413 178.335 176.300 -0.630 0.000 1.131 67 R CA 1.857 57.658 56.100 -0.497 0.000 0.955 67 R CB -0.275 29.613 30.300 -0.687 0.000 0.851 67 R HN 0.314 nan 8.270 nan 0.000 0.432 68 K N -0.641 119.537 120.400 -0.369 0.000 2.209 68 K HA -0.211 4.109 4.320 -0.001 0.000 0.204 68 K C 1.906 178.445 176.600 -0.102 0.000 1.048 68 K CA 1.449 57.603 56.287 -0.222 0.000 0.940 68 K CB -0.275 32.154 32.500 -0.118 0.000 0.729 68 K HN 0.300 nan 8.250 nan 0.000 0.451 69 Y N 0.486 120.667 120.300 -0.198 0.000 2.133 69 Y HA -0.211 4.339 4.550 -0.001 0.000 0.287 69 Y C 1.797 177.565 175.900 -0.221 0.000 1.134 69 Y CA 1.462 59.463 58.100 -0.165 0.000 1.133 69 Y CB -0.370 38.007 38.460 -0.140 0.000 0.987 69 Y HN 0.074 nan 8.280 nan 0.000 0.502 70 L N -0.466 120.597 121.223 -0.266 0.000 2.017 70 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 70 L C 2.036 178.482 176.870 -0.706 0.000 1.073 70 L CA 1.837 56.376 54.840 -0.502 0.000 0.745 70 L CB -1.286 40.650 42.059 -0.205 0.000 0.894 70 L HN 0.231 nan 8.230 nan 0.000 0.432 71 F N 0.173 119.745 119.950 -0.629 0.000 2.234 71 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 71 F C 2.280 177.809 175.800 -0.452 0.000 1.087 71 F CA 0.988 58.671 58.000 -0.528 0.000 1.340 71 F CB -1.323 37.528 39.000 -0.249 0.000 1.031 71 F HN 0.204 nan 8.300 nan 0.000 0.500 72 D N -0.188 120.130 120.400 -0.137 0.000 2.221 72 D HA -0.119 4.520 4.640 -0.001 0.000 0.204 72 D C 2.412 178.542 176.300 -0.283 0.000 0.982 72 D CA 0.743 54.671 54.000 -0.120 0.000 0.857 72 D CB -0.195 40.537 40.800 -0.113 0.000 0.934 72 D HN 0.078 nan 8.370 nan 0.000 0.475 73 V N 0.278 119.874 119.914 -0.530 0.000 2.591 73 V HA -0.158 3.962 4.120 -0.001 0.000 0.249 73 V C 1.831 177.517 176.094 -0.679 0.000 1.053 73 V CA 0.934 62.886 62.300 -0.580 0.000 1.068 73 V CB -0.401 31.002 31.823 -0.700 0.000 0.689 73 V HN 0.078 nan 8.190 nan 0.000 0.462 74 F N 0.047 119.447 119.950 -0.917 0.000 2.113 74 F HA -0.071 4.455 4.527 -0.001 0.000 0.297 74 F C 2.593 177.685 175.800 -1.180 0.000 1.103 74 F CA 1.142 58.142 58.000 -1.666 0.000 1.248 74 F CB -1.355 36.569 39.000 -1.793 0.000 0.999 74 F HN 0.237 nan 8.300 nan 0.000 0.475 75 H N -1.069 117.765 119.070 -0.392 0.000 2.321 75 H HA -0.123 4.432 4.556 -0.001 0.000 0.300 75 H C 2.547 177.733 175.328 -0.237 0.000 1.087 75 H CA 1.713 57.628 56.048 -0.222 0.000 1.319 75 H CB -0.811 28.938 29.762 -0.023 0.000 1.379 75 H HN 0.196 nan 8.280 nan 0.000 0.501 76 S N -0.219 115.430 115.700 -0.085 0.000 2.368 76 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 76 S C 2.208 176.778 174.600 -0.050 0.000 1.029 76 S CA 1.679 59.847 58.200 -0.053 0.000 0.988 76 S CB -0.259 62.897 63.200 -0.074 0.000 0.838 76 S HN 0.430 nan 8.310 nan 0.000 0.462 77 T N 1.917 116.383 114.554 -0.147 0.000 2.746 77 T HA 0.027 4.377 4.350 -0.001 0.000 0.267 77 T C 1.995 176.680 174.700 -0.025 0.000 1.039 77 T CA 1.298 63.355 62.100 -0.072 0.000 1.142 77 T CB -0.600 68.152 68.868 -0.193 0.000 0.866 77 T HN 0.509 nan 8.240 nan 0.000 0.444 78 A N 1.109 123.817 122.820 -0.187 0.000 2.067 78 A HA -0.020 4.299 4.320 -0.001 0.000 0.219 78 A C 2.262 179.885 177.584 0.064 0.000 1.158 78 A CA 1.151 53.041 52.037 -0.246 0.000 0.661 78 A CB -0.427 17.964 19.000 -1.014 0.000 0.801 78 A HN 0.343 nan 8.150 nan 0.000 0.452 79 R N -0.613 119.934 120.500 0.078 0.000 2.112 79 R HA -0.037 4.303 4.340 -0.001 0.000 0.216 79 R C 2.484 178.912 176.300 0.214 0.000 1.080 79 R CA 1.336 57.536 56.100 0.166 0.000 0.996 79 R CB -0.196 30.173 30.300 0.116 0.000 0.902 79 R HN 0.438 nan 8.270 nan 0.000 0.449 80 K N 0.251 120.795 120.400 0.240 0.000 2.057 80 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 80 K C 1.722 178.510 176.600 0.312 0.000 1.050 80 K CA 1.557 57.998 56.287 0.256 0.000 0.935 80 K CB -0.956 31.715 32.500 0.285 0.000 0.715 80 K HN 0.273 nan 8.250 nan 0.000 0.439 81 F N 0.209 120.274 119.950 0.191 0.000 2.802 81 F HA 0.232 4.758 4.527 -0.001 0.000 0.300 81 F C 1.644 177.692 175.800 0.414 0.000 1.168 81 F CA 0.477 58.654 58.000 0.295 0.000 1.433 81 F CB 0.306 39.464 39.000 0.263 0.000 1.115 81 F HN 0.419 nan 8.300 nan 0.000 0.582 82 G N 0.510 109.597 108.800 0.477 0.000 2.212 82 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.255 82 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.255 82 G C -0.224 174.889 174.900 0.354 0.000 1.062 82 G CA -0.556 44.742 45.100 0.330 0.000 0.815 82 G HN 0.162 nan 8.290 nan 0.000 0.497 83 F N 0.540 120.637 119.950 0.246 0.000 2.399 83 F HA 0.558 5.084 4.527 -0.001 0.000 0.334 83 F C 0.901 176.958 175.800 0.429 0.000 1.097 83 F CA -0.957 57.241 58.000 0.330 0.000 1.076 83 F CB 1.169 40.358 39.000 0.316 0.000 1.162 83 F HN 0.160 nan 8.300 nan 0.000 0.495 84 E N 1.011 121.523 120.200 0.519 0.000 2.231 84 E HA 0.215 4.564 4.350 -0.001 0.000 0.277 84 E C -0.764 175.942 176.600 0.177 0.000 0.999 84 E CA -0.749 55.829 56.400 0.297 0.000 0.827 84 E CB 1.410 31.132 29.700 0.036 0.000 1.101 84 E HN 0.518 nan 8.360 nan 0.000 0.393 85 E N 2.344 122.476 120.200 -0.113 0.000 2.301 85 E HA 0.179 4.528 4.350 -0.001 0.000 0.275 85 E C -1.333 175.050 176.600 -0.363 0.000 1.030 85 E CA -0.362 55.661 56.400 -0.628 0.000 0.852 85 E CB 0.603 29.928 29.700 -0.623 0.000 1.060 85 E HN 0.422 nan 8.360 nan 0.000 0.401 86 Y N 1.009 121.032 120.300 -0.461 0.000 2.633 86 Y HA 0.734 5.284 4.550 -0.001 0.000 0.339 86 Y C -0.973 174.802 175.900 -0.208 0.000 1.045 86 Y CA -1.183 56.690 58.100 -0.379 0.000 1.098 86 Y CB 1.719 39.893 38.460 -0.476 0.000 1.296 86 Y HN 0.367 nan 8.280 nan 0.000 0.494 87 D N -0.273 120.091 120.400 -0.061 0.000 2.599 87 D HA 0.702 5.341 4.640 -0.001 0.000 0.252 87 D C -1.513 174.848 176.300 0.102 0.000 1.232 87 D CA -0.249 53.711 54.000 -0.066 0.000 0.819 87 D CB 2.456 43.201 40.800 -0.093 0.000 1.401 87 D HN 0.900 nan 8.370 nan 0.000 0.429 88 S N 0.101 115.861 115.700 0.100 0.000 2.705 88 S HA 0.817 5.287 4.470 -0.001 0.000 0.280 88 S C -2.808 171.843 174.600 0.084 0.000 1.174 88 S CA -1.242 57.023 58.200 0.107 0.000 0.823 88 S CB 1.028 64.317 63.200 0.148 0.000 1.162 88 S HN 0.281 nan 8.310 nan 0.000 0.487 89 P HA 0.206 nan 4.420 nan 0.000 0.272 89 P C 1.215 178.570 177.300 0.091 0.000 1.230 89 P CA -0.584 62.560 63.100 0.074 0.000 0.788 89 P CB 0.367 32.108 31.700 0.067 0.000 0.949 90 V N -0.942 119.022 119.914 0.083 0.000 2.871 90 V HA 0.028 4.148 4.120 -0.001 0.000 0.256 90 V C 0.744 176.882 176.094 0.073 0.000 1.082 90 V CA 1.002 63.356 62.300 0.091 0.000 1.105 90 V CB -0.826 31.038 31.823 0.067 0.000 0.713 90 V HN 0.229 nan 8.190 nan 0.000 0.473 91 L N 1.925 123.188 121.223 0.067 0.000 2.262 91 L HA 0.604 4.944 4.340 -0.001 0.000 0.288 91 L C -0.151 176.765 176.870 0.078 0.000 1.035 91 L CA 0.187 55.062 54.840 0.059 0.000 0.820 91 L CB 0.657 42.758 42.059 0.070 0.000 1.204 91 L HN 0.274 nan 8.230 nan 0.000 0.424 92 E N 1.648 121.912 120.200 0.107 0.000 2.339 92 E HA 0.308 4.657 4.350 -0.001 0.000 0.262 92 E C -0.886 175.759 176.600 0.076 0.000 0.934 92 E CA -0.674 55.794 56.400 0.113 0.000 0.802 92 E CB 2.082 31.891 29.700 0.181 0.000 1.275 92 E HN 0.443 nan 8.360 nan 0.000 0.427 93 S N 0.468 116.182 115.700 0.024 0.000 2.537 93 S HA -0.058 4.412 4.470 -0.001 0.000 0.286 93 S C 1.169 175.767 174.600 -0.003 0.000 1.299 93 S CA 0.155 58.336 58.200 -0.032 0.000 1.067 93 S CB 0.531 63.694 63.200 -0.061 0.000 0.864 93 S HN 0.574 nan 8.310 nan 0.000 0.494 94 E N 3.613 123.798 120.200 -0.025 0.000 2.070 94 E HA -0.236 4.113 4.350 -0.001 0.000 0.197 94 E C 2.278 178.903 176.600 0.042 0.000 1.004 94 E CA 1.832 58.260 56.400 0.048 0.000 0.805 94 E CB -0.505 29.176 29.700 -0.031 0.000 0.744 94 E HN 0.958 nan 8.360 nan 0.000 0.451 95 E N 0.823 121.000 120.200 -0.038 0.000 2.164 95 E HA -0.285 4.065 4.350 -0.001 0.000 0.206 95 E C 1.869 178.443 176.600 -0.044 0.000 1.032 95 E CA 1.773 58.148 56.400 -0.041 0.000 0.832 95 E CB -1.252 28.414 29.700 -0.058 0.000 0.742 95 E HN 0.285 nan 8.360 nan 0.000 0.460 96 L N -0.954 120.194 121.223 -0.124 0.000 2.043 96 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 96 L C 2.436 179.159 176.870 -0.245 0.000 1.075 96 L CA 2.201 56.895 54.840 -0.244 0.000 0.752 96 L CB -0.383 41.326 42.059 -0.584 0.000 0.891 96 L HN 0.585 nan 8.230 nan 0.000 0.432 97 Y N -2.493 117.861 120.300 0.090 0.000 2.389 97 Y HA 0.061 4.610 4.550 -0.001 0.000 0.292 97 Y C 2.272 178.184 175.900 0.019 0.000 1.117 97 Y CA 0.535 58.677 58.100 0.070 0.000 1.195 97 Y CB -0.333 38.153 38.460 0.043 0.000 1.076 97 Y HN 0.025 nan 8.280 nan 0.000 0.548 98 I N 0.333 120.982 120.570 0.132 0.000 2.361 98 I HA -0.299 3.871 4.170 -0.001 0.000 0.251 98 I C 2.597 178.709 176.117 -0.009 0.000 1.133 98 I CA 1.297 62.626 61.300 0.049 0.000 1.413 98 I CB -0.072 37.943 38.000 0.026 0.000 1.073 98 I HN 0.176 nan 8.210 nan 0.000 0.424 99 R N 0.932 121.407 120.500 -0.042 0.000 2.189 99 R HA -0.153 4.187 4.340 -0.001 0.000 0.218 99 R C 2.323 178.505 176.300 -0.196 0.000 1.074 99 R CA 1.373 57.395 56.100 -0.130 0.000 0.991 99 R CB -0.026 30.166 30.300 -0.179 0.000 0.883 99 R HN 0.349 nan 8.270 nan 0.000 0.457 100 K N -0.121 120.208 120.400 -0.118 0.000 1.995 100 K HA 0.095 4.414 4.320 -0.001 0.000 0.207 100 K C 1.756 178.330 176.600 -0.044 0.000 1.041 100 K CA 1.247 57.483 56.287 -0.084 0.000 0.942 100 K CB -0.722 31.817 32.500 0.065 0.000 0.731 100 K HN 0.313 nan 8.250 nan 0.000 0.439 101 A N -1.066 121.746 122.820 -0.012 0.000 2.229 101 A HA 0.548 4.867 4.320 -0.001 0.000 0.211 101 A C 1.316 178.888 177.584 -0.021 0.000 1.193 101 A CA 1.121 53.144 52.037 -0.022 0.000 0.879 101 A CB -0.040 18.946 19.000 -0.023 0.000 0.911 101 A HN 1.813 nan 8.150 nan 0.000 0.492 102 G N -0.658 108.133 108.800 -0.015 0.000 2.541 102 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.686 102 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.686 102 G C 0.074 174.971 174.900 -0.005 0.000 1.286 102 G CA -0.031 45.059 45.100 -0.016 0.000 0.894 102 G HN 0.140 nan 8.290 nan 0.000 0.575 103 E N 0.335 120.530 120.200 -0.009 0.000 2.171 103 E HA -0.192 4.158 4.350 -0.001 0.000 0.197 103 E C 2.295 178.892 176.600 -0.005 0.000 0.997 103 E CA 1.818 58.214 56.400 -0.006 0.000 0.810 103 E CB -0.112 29.582 29.700 -0.010 0.000 0.738 103 E HN 0.789 nan 8.360 nan 0.000 0.467 104 E N 1.393 121.588 120.200 -0.009 0.000 2.171 104 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 104 E C 2.142 178.736 176.600 -0.009 0.000 0.997 104 E CA 1.604 57.998 56.400 -0.010 0.000 0.810 104 E CB -0.814 28.877 29.700 -0.015 0.000 0.738 104 E HN 0.580 nan 8.360 nan 0.000 0.467 105 I N 0.517 121.085 120.570 -0.004 0.000 2.928 105 I HA -0.086 4.084 4.170 -0.001 0.000 0.266 105 I C 2.039 178.152 176.117 -0.006 0.000 1.234 105 I CA 1.313 62.611 61.300 -0.005 0.000 1.483 105 I CB -0.858 37.145 38.000 0.005 0.000 1.097 105 I HN 0.121 nan 8.210 nan 0.000 0.455 106 T N -1.164 113.389 114.554 -0.003 0.000 2.977 106 T HA -0.117 4.232 4.350 -0.001 0.000 0.271 106 T C 1.417 176.102 174.700 -0.024 0.000 1.105 106 T CA 1.568 63.661 62.100 -0.012 0.000 1.116 106 T CB -0.457 68.405 68.868 -0.011 0.000 0.878 106 T HN 0.590 nan 8.240 nan 0.000 0.509 107 E N 0.715 120.907 120.200 -0.013 0.000 2.340 107 E HA 0.095 4.444 4.350 -0.001 0.000 0.194 107 E C 1.656 178.272 176.600 0.027 0.000 0.996 107 E CA 0.238 56.637 56.400 -0.001 0.000 0.869 107 E CB 0.141 29.846 29.700 0.009 0.000 0.835 107 E HN 0.559 nan 8.360 nan 0.000 0.493 108 Q N 0.695 120.500 119.800 0.009 0.000 2.286 108 Q HA 0.228 4.567 4.340 -0.001 0.000 0.281 108 Q C -0.018 175.985 176.000 0.005 0.000 0.897 108 Q CA -0.025 55.789 55.803 0.018 0.000 1.023 108 Q CB 0.086 28.822 28.738 -0.003 0.000 1.151 108 Q HN 0.285 nan 8.270 nan 0.000 0.445 109 M N -3.362 116.214 119.600 -0.041 0.000 3.331 109 M HA 0.455 4.935 4.480 -0.001 0.000 0.281 109 M C -1.578 174.598 176.300 -0.207 0.000 1.338 109 M CA -0.955 54.314 55.300 -0.053 0.000 0.827 109 M CB 1.222 33.814 32.600 -0.012 0.000 1.674 109 M HN -0.192 nan 8.290 nan 0.000 0.477 110 F N 2.258 122.208 119.950 0.000 0.000 2.334 110 F HA 0.457 4.983 4.527 -0.001 0.000 0.365 110 F C -0.242 175.544 175.800 -0.024 0.000 1.124 110 F CA -0.496 57.486 58.000 -0.030 0.000 1.166 110 F CB 0.178 39.187 39.000 0.014 0.000 1.355 110 F HN 0.421 nan 8.300 nan 0.000 0.532 111 N N 4.272 123.018 118.700 0.077 0.000 2.492 111 N HA 0.695 5.435 4.740 -0.001 0.000 0.289 111 N C -0.638 174.958 175.510 0.144 0.000 1.133 111 N CA -0.430 52.608 53.050 -0.021 0.000 0.961 111 N CB 1.813 40.275 38.487 -0.042 0.000 1.186 111 N HN 0.464 nan 8.380 nan 0.000 0.493 112 F N -1.999 117.953 119.950 0.003 0.000 2.858 112 F HA 0.621 5.148 4.527 -0.000 0.000 0.319 112 F C -1.728 174.082 175.800 0.017 0.000 1.166 112 F CA -1.271 56.729 58.000 0.000 0.000 0.899 112 F CB 0.618 39.614 39.000 -0.006 0.000 1.332 112 F HN 0.108 nan 8.300 nan 0.000 0.461 113 I N 0.914 121.646 120.570 0.269 0.000 2.740 113 I HA 0.743 4.913 4.170 -0.001 0.000 0.303 113 I C 0.143 176.385 176.117 0.207 0.000 1.044 113 I CA -0.330 61.066 61.300 0.161 0.000 1.064 113 I CB 2.369 40.431 38.000 0.103 0.000 1.249 113 I HN 0.923 nan 8.210 nan 0.000 0.433 119 R N 2.705 123.070 120.500 -0.225 0.000 2.349 119 R HA 0.549 4.889 4.340 -0.001 0.000 0.299 119 R C -0.120 176.049 176.300 -0.219 0.000 1.027 119 R CA -0.787 55.214 56.100 -0.165 0.000 0.958 119 R CB 2.044 32.262 30.300 -0.137 0.000 1.047 119 R HN 0.291 nan 8.270 nan 0.000 0.468 120 V N -1.538 118.209 119.914 -0.277 0.000 3.114 120 V HA 0.979 5.099 4.120 -0.001 0.000 0.308 120 V C -1.096 174.687 176.094 -0.519 0.000 1.168 120 V CA -0.929 61.180 62.300 -0.317 0.000 1.015 120 V CB 2.063 33.731 31.823 -0.259 0.000 1.050 120 V HN 0.898 nan 8.190 nan 0.000 0.433 121 A N 2.457 125.108 122.820 -0.282 0.000 2.566 121 A HA 0.884 5.204 4.320 -0.001 0.000 0.292 121 A C -1.096 176.443 177.584 -0.075 0.000 1.112 121 A CA -0.932 50.980 52.037 -0.210 0.000 0.707 121 A CB 1.751 20.705 19.000 -0.077 0.000 1.302 121 A HN 1.141 nan 8.150 nan 0.000 0.409 122 L N 2.356 123.576 121.223 -0.004 0.000 2.281 122 L HA 0.355 4.694 4.340 -0.001 0.000 0.285 122 L C 1.116 178.017 176.870 0.052 0.000 1.074 122 L CA -0.556 54.281 54.840 -0.004 0.000 0.817 122 L CB 0.634 42.572 42.059 -0.202 0.000 1.168 122 L HN 0.865 nan 8.230 nan 0.000 0.434 123 R N 4.914 125.446 120.500 0.053 0.000 2.570 123 R HA 0.107 4.447 4.340 -0.001 0.000 0.277 123 R C -2.141 174.149 176.300 -0.016 0.000 1.039 123 R CA -1.033 55.025 56.100 -0.069 0.000 1.065 123 R CB 0.423 30.816 30.300 0.155 0.000 0.964 123 R HN 0.340 nan 8.270 nan 0.000 0.428 124 P HA -0.024 nan 4.420 nan 0.000 0.234 124 P C -0.817 176.513 177.300 0.050 0.000 1.175 124 P CA 0.804 63.901 63.100 -0.005 0.000 0.801 124 P CB 0.373 32.033 31.700 -0.067 0.000 0.891 125 E N -2.112 118.121 120.200 0.055 0.000 2.366 125 E HA 0.420 4.770 4.350 -0.001 0.000 0.278 125 E C 0.178 176.888 176.600 0.183 0.000 0.923 125 E CA -0.924 55.550 56.400 0.124 0.000 0.761 125 E CB 0.961 30.728 29.700 0.111 0.000 1.231 125 E HN -0.348 nan 8.360 nan 0.000 0.443 126 M N 1.374 121.068 119.600 0.157 0.000 2.447 126 M HA 0.020 4.500 4.480 -0.001 0.000 0.264 126 M C 1.321 177.732 176.300 0.185 0.000 1.095 126 M CA 1.739 57.145 55.300 0.177 0.000 1.125 126 M CB -0.256 32.438 32.600 0.156 0.000 1.389 126 M HN 0.757 nan 8.290 nan 0.000 0.459 127 T N 1.225 115.875 114.554 0.160 0.000 2.635 127 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 127 T C -0.759 173.939 174.700 -0.002 0.000 1.040 127 T CA 1.848 64.010 62.100 0.103 0.000 1.156 127 T CB -1.704 67.221 68.868 0.094 0.000 0.863 127 T HN 0.286 nan 8.240 nan 0.000 0.430 128 P HA -0.031 nan 4.420 nan 0.000 0.217 128 P C 1.599 178.710 177.300 -0.315 0.000 1.148 128 P CA 1.095 64.042 63.100 -0.256 0.000 0.828 128 P CB -0.147 31.454 31.700 -0.164 0.000 0.783 129 S N -1.147 114.503 115.700 -0.084 0.000 2.436 129 S HA -0.057 4.412 4.470 -0.001 0.000 0.228 129 S C 1.676 176.265 174.600 -0.018 0.000 1.014 129 S CA 0.404 58.586 58.200 -0.030 0.000 0.950 129 S CB -0.914 62.349 63.200 0.106 0.000 0.784 129 S HN 0.055 nan 8.310 nan 0.000 0.504 130 L N 2.369 123.587 121.223 -0.008 0.000 1.976 130 L HA -0.046 4.293 4.340 -0.001 0.000 0.209 130 L C 2.430 179.191 176.870 -0.182 0.000 1.071 130 L CA 2.075 56.856 54.840 -0.097 0.000 0.746 130 L CB -1.085 40.934 42.059 -0.066 0.000 0.890 130 L HN 0.246 nan 8.230 nan 0.000 0.432 131 A N -0.507 122.164 122.820 -0.249 0.000 1.917 131 A HA -0.307 4.013 4.320 -0.001 0.000 0.219 131 A C 2.539 179.941 177.584 -0.303 0.000 1.182 131 A CA 2.143 53.989 52.037 -0.319 0.000 0.633 131 A CB -0.758 17.930 19.000 -0.519 0.000 0.819 131 A HN 0.545 nan 8.150 nan 0.000 0.448 132 R N -0.797 119.509 120.500 -0.324 0.000 2.073 132 R HA -0.158 4.182 4.340 -0.001 0.000 0.234 132 R C 2.438 178.675 176.300 -0.104 0.000 1.134 132 R CA 1.751 57.727 56.100 -0.207 0.000 0.952 132 R CB -0.295 29.893 30.300 -0.186 0.000 0.850 132 R HN 0.677 nan 8.270 nan 0.000 0.433 133 Q N 0.162 119.923 119.800 -0.065 0.000 2.079 133 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 133 Q C 2.305 178.294 176.000 -0.018 0.000 0.974 133 Q CA 1.383 57.200 55.803 0.023 0.000 0.840 133 Q CB -0.007 28.823 28.738 0.153 0.000 0.898 133 Q HN 0.410 nan 8.270 nan 0.000 0.430 134 L N 0.323 121.454 121.223 -0.152 0.000 1.994 134 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 134 L C 2.397 179.189 176.870 -0.130 0.000 1.071 134 L CA 1.069 55.767 54.840 -0.237 0.000 0.745 134 L CB -0.547 41.316 42.059 -0.328 0.000 0.892 134 L HN 0.234 nan 8.230 nan 0.000 0.431 135 L N -0.310 120.849 121.223 -0.107 0.000 2.131 135 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 135 L C 2.841 179.688 176.870 -0.039 0.000 1.092 135 L CA 0.956 55.757 54.840 -0.065 0.000 0.759 135 L CB -0.703 41.324 42.059 -0.055 0.000 0.903 135 L HN 0.264 nan 8.230 nan 0.000 0.435 136 A N -0.105 122.697 122.820 -0.030 0.000 1.933 136 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 136 A C 2.310 179.897 177.584 0.005 0.000 1.175 136 A CA 1.416 53.450 52.037 -0.005 0.000 0.628 136 A CB -0.226 18.780 19.000 0.010 0.000 0.814 136 A HN 0.303 nan 8.150 nan 0.000 0.444 137 K N -1.148 119.254 120.400 0.004 0.000 2.305 137 K HA 0.188 4.508 4.320 -0.001 0.000 0.199 137 K C 1.458 178.053 176.600 -0.009 0.000 1.047 137 K CA 0.528 56.823 56.287 0.013 0.000 0.976 137 K CB -0.293 32.227 32.500 0.033 0.000 0.765 137 K HN 0.584 nan 8.250 nan 0.000 0.474 138 G N 0.883 109.666 108.800 -0.029 0.000 2.574 138 G HA2 -0.468 3.492 3.960 -0.001 0.000 0.286 138 G HA3 -0.468 3.492 3.960 -0.001 0.000 0.286 138 G C 0.899 175.780 174.900 -0.032 0.000 1.212 138 G CA 1.126 46.209 45.100 -0.028 0.000 0.979 138 G HN 0.390 nan 8.290 nan 0.000 0.557 139 R N 0.059 120.547 120.500 -0.021 0.000 2.316 139 R HA 0.400 4.740 4.340 -0.001 0.000 0.202 139 R C 2.910 179.202 176.300 -0.013 0.000 1.029 139 R CA 2.505 58.593 56.100 -0.019 0.000 1.018 139 R CB -1.000 29.293 30.300 -0.013 0.000 0.888 139 R HN 2.037 nan 8.270 nan 0.000 0.471 140 S N -0.443 115.253 115.700 -0.007 0.000 2.562 140 S HA 0.166 4.636 4.470 -0.001 0.000 0.221 140 S C 0.842 175.448 174.600 0.010 0.000 0.975 140 S CA -0.234 57.969 58.200 0.005 0.000 0.918 140 S CB -0.245 62.964 63.200 0.014 0.000 0.772 140 S HN 0.492 nan 8.310 nan 0.000 0.531 141 L N 3.809 125.026 121.223 -0.010 0.000 2.385 141 L HA 0.345 4.684 4.340 -0.001 0.000 0.281 141 L C -0.250 176.605 176.870 -0.025 0.000 1.106 141 L CA -0.624 54.204 54.840 -0.020 0.000 0.856 141 L CB 0.681 42.679 42.059 -0.101 0.000 1.186 141 L HN 0.461 nan 8.230 nan 0.000 0.453 142 L N 4.687 125.916 121.223 0.009 0.000 2.456 142 L HA 0.328 4.668 4.340 -0.001 0.000 0.277 142 L C -0.589 176.270 176.870 -0.018 0.000 1.124 142 L CA -0.145 54.699 54.840 0.007 0.000 0.880 142 L CB -0.067 42.012 42.059 0.034 0.000 1.192 142 L HN 0.476 nan 8.230 nan 0.000 0.463 143 L N 4.976 126.178 121.223 -0.035 0.000 2.325 143 L HA 0.583 4.922 4.340 -0.001 0.000 0.279 143 L C -1.629 175.222 176.870 -0.032 0.000 1.054 143 L CA -1.823 52.985 54.840 -0.053 0.000 0.804 143 L CB 1.093 43.116 42.059 -0.060 0.000 1.200 143 L HN 0.575 nan 8.230 nan 0.000 0.436 144 P HA 0.373 nan 4.420 nan 0.000 0.286 144 P C -1.177 176.081 177.300 -0.070 0.000 1.269 144 P CA -0.392 62.673 63.100 -0.058 0.000 0.787 144 P CB 1.592 33.265 31.700 -0.044 0.000 0.920 145 A N 3.657 126.400 122.820 -0.127 0.000 2.288 145 A HA 0.461 4.781 4.320 -0.001 0.000 0.320 145 A C -0.036 177.464 177.584 -0.140 0.000 1.217 145 A CA -0.713 51.244 52.037 -0.134 0.000 0.840 145 A CB 0.691 19.463 19.000 -0.380 0.000 1.179 145 A HN 0.462 nan 8.150 nan 0.000 0.504 146 K N 2.810 123.190 120.400 -0.033 0.000 2.414 146 K HA 0.260 4.579 4.320 -0.001 0.000 0.251 146 K C -1.840 174.903 176.600 0.238 0.000 1.037 146 K CA -0.108 56.015 56.287 -0.274 0.000 0.980 146 K CB 1.079 32.970 32.500 -1.014 0.000 1.280 146 K HN 0.650 nan 8.250 nan 0.000 0.451 147 W N 3.375 124.750 121.300 0.125 0.000 2.529 147 W HA 0.266 4.926 4.660 -0.001 0.000 0.321 147 W C -0.142 176.765 176.519 0.647 0.000 1.047 147 W CA -1.038 56.503 57.345 0.327 0.000 1.216 147 W CB 0.656 30.121 29.460 0.008 0.000 1.357 147 W HN 0.420 nan 8.180 nan 0.000 0.489 148 Y N 0.698 121.424 120.300 0.710 0.000 2.570 148 Y HA 0.839 5.388 4.550 -0.001 0.000 0.345 148 Y C -0.478 175.448 175.900 0.044 0.000 1.014 148 Y CA -1.508 56.849 58.100 0.428 0.000 1.063 148 Y CB 1.737 40.415 38.460 0.364 0.000 1.272 148 Y HN 0.327 nan 8.280 nan 0.000 0.477 149 S N 2.056 117.615 115.700 -0.234 0.000 2.596 149 S HA 0.679 5.149 4.470 -0.001 0.000 0.270 149 S C -1.280 173.225 174.600 -0.157 0.000 1.155 149 S CA -0.974 56.879 58.200 -0.579 0.000 0.827 149 S CB 1.382 63.901 63.200 -1.135 0.000 1.130 149 S HN 0.772 nan 8.310 nan 0.000 0.467 150 I N 1.395 121.852 120.570 -0.187 0.000 2.976 150 I HA 0.314 4.483 4.170 -0.001 0.000 0.328 150 I C -2.513 173.570 176.117 -0.057 0.000 1.396 150 I CA -1.820 59.372 61.300 -0.180 0.000 0.869 150 I CB 0.785 38.498 38.000 -0.478 0.000 2.156 150 I HN 0.404 nan 8.210 nan 0.000 0.595 151 P HA 0.059 nan 4.420 nan 0.000 0.274 151 P C -0.697 176.593 177.300 -0.017 0.000 1.237 151 P CA -0.146 62.961 63.100 0.011 0.000 0.793 151 P CB 1.145 32.830 31.700 -0.025 0.000 0.977 152 Q N 0.502 120.230 119.800 -0.120 0.000 2.261 152 Q HA 0.377 4.716 4.340 -0.001 0.000 0.252 152 Q C -1.122 174.670 176.000 -0.347 0.000 0.915 152 Q CA -0.290 55.168 55.803 -0.574 0.000 0.915 152 Q CB 0.564 28.919 28.738 -0.638 0.000 1.204 152 Q HN 0.504 nan 8.270 nan 0.000 0.421 153 C N 3.216 122.153 119.300 -0.605 0.000 2.707 153 C HA 0.600 5.060 4.460 -0.001 0.000 0.313 153 C C -1.392 173.353 174.990 -0.407 0.000 1.209 153 C CA -0.798 58.024 59.018 -0.328 0.000 1.635 153 C CB 0.658 28.211 27.740 -0.312 0.000 2.206 153 C HN 0.912 nan 8.230 nan 0.000 0.485 154 W N 1.211 122.493 121.300 -0.029 0.000 2.781 154 W HA 0.674 5.333 4.660 -0.001 0.000 0.333 154 W C 0.013 176.704 176.519 0.286 0.000 1.047 154 W CA -0.380 57.029 57.345 0.106 0.000 1.236 154 W CB 0.953 30.388 29.460 -0.041 0.000 1.394 154 W HN 0.472 nan 8.180 nan 0.000 0.466 155 R N 3.046 123.876 120.500 0.549 0.000 2.502 155 R HA 0.295 4.635 4.340 -0.001 0.000 0.300 155 R C -1.451 175.059 176.300 0.349 0.000 0.984 155 R CA -0.988 55.338 56.100 0.376 0.000 0.882 155 R CB 1.137 31.550 30.300 0.188 0.000 1.180 155 R HN 0.513 nan 8.270 nan 0.000 0.444 156 Y N 4.099 124.331 120.300 -0.112 0.000 2.587 156 Y HA 0.179 4.728 4.550 -0.001 0.000 0.344 156 Y C -0.377 175.442 175.900 -0.136 0.000 1.061 156 Y CA 0.818 58.685 58.100 -0.388 0.000 1.370 156 Y CB 0.385 38.379 38.460 -0.777 0.000 1.163 156 Y HN 0.607 nan 8.280 nan 0.000 0.527 157 E N 2.722 122.691 120.200 -0.384 0.000 2.435 157 E HA 0.652 5.002 4.350 -0.001 0.000 0.272 157 E C -1.289 175.111 176.600 -0.333 0.000 1.031 157 E CA -0.993 55.225 56.400 -0.303 0.000 0.872 157 E CB 1.658 31.289 29.700 -0.114 0.000 1.588 157 E HN 0.560 nan 8.360 nan 0.000 0.460 158 A N 0.577 123.275 122.820 -0.204 0.000 2.286 158 A HA 0.441 4.760 4.320 -0.001 0.000 0.286 158 A C 0.665 178.203 177.584 -0.078 0.000 1.097 158 A CA -0.013 51.939 52.037 -0.142 0.000 0.821 158 A CB 0.277 19.215 19.000 -0.103 0.000 1.076 158 A HN 0.435 nan 8.150 nan 0.000 0.490 159 I N 0.007 120.548 120.570 -0.048 0.000 2.899 159 I HA -0.031 4.139 4.170 -0.001 0.000 0.257 159 I C 2.526 178.636 176.117 -0.012 0.000 1.115 159 I CA 2.034 63.324 61.300 -0.017 0.000 1.451 159 I CB -0.214 37.788 38.000 0.003 0.000 1.251 159 I HN 0.764 nan 8.210 nan 0.000 0.456 160 T N -1.152 113.393 114.554 -0.013 0.000 3.160 160 T HA 0.117 4.467 4.350 -0.001 0.000 0.257 160 T C 1.163 175.855 174.700 -0.012 0.000 1.147 160 T CA 0.367 62.462 62.100 -0.009 0.000 1.064 160 T CB -0.778 68.086 68.868 -0.007 0.000 0.949 160 T HN 0.219 nan 8.240 nan 0.000 0.526 161 R N 0.326 120.814 120.500 -0.021 0.000 3.050 161 R HA 0.739 5.079 4.340 -0.001 0.000 0.275 161 R C 1.419 177.706 176.300 -0.021 0.000 1.373 161 R CA 0.056 56.143 56.100 -0.022 0.000 1.612 161 R CB -1.169 29.113 30.300 -0.031 0.000 1.218 161 R HN 0.807 nan 8.270 nan 0.000 0.621 162 G N 1.259 110.053 108.800 -0.011 0.000 4.951 162 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.295 162 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.295 162 G C 0.688 175.584 174.900 -0.007 0.000 1.540 162 G CA 0.277 45.373 45.100 -0.006 0.000 1.044 162 G HN 0.784 nan 8.290 nan 0.000 0.731 163 R N 1.346 121.835 120.500 -0.018 0.000 2.738 163 R HA 0.559 4.899 4.340 -0.001 0.000 0.275 163 R C 1.224 177.520 176.300 -0.007 0.000 1.121 163 R CA 0.544 56.632 56.100 -0.020 0.000 1.207 163 R CB 0.121 30.401 30.300 -0.034 0.000 1.141 163 R HN 0.747 nan 8.270 nan 0.000 0.571 164 R N 0.243 120.746 120.500 0.004 0.000 2.635 164 R HA 0.262 4.601 4.340 -0.001 0.000 0.393 164 R C 0.108 176.432 176.300 0.040 0.000 1.070 164 R CA -0.474 55.638 56.100 0.020 0.000 1.118 164 R CB 0.362 30.671 30.300 0.015 0.000 1.341 164 R HN 0.669 nan 8.270 nan 0.000 0.628 165 R N -0.094 120.454 120.500 0.080 0.000 4.136 165 R HA -0.243 4.097 4.340 -0.001 0.000 0.379 165 R C -0.015 176.315 176.300 0.049 0.000 0.755 165 R CA 2.460 58.674 56.100 0.189 0.000 1.761 165 R CB -0.834 29.658 30.300 0.320 0.000 2.255 165 R HN 0.621 nan 8.270 nan 0.000 0.465 166 E N 0.956 121.069 120.200 -0.146 0.000 2.292 166 E HA 0.332 4.682 4.350 -0.001 0.000 0.272 166 E C -1.330 175.157 176.600 -0.188 0.000 0.881 166 E CA -0.582 55.502 56.400 -0.526 0.000 0.754 166 E CB 1.646 30.838 29.700 -0.848 0.000 1.201 166 E HN 0.398 nan 8.360 nan 0.000 0.425 167 H N 1.095 119.928 119.070 -0.395 0.000 3.064 167 H HA 0.465 5.020 4.556 -0.001 0.000 0.352 167 H C -1.703 173.485 175.328 -0.232 0.000 1.260 167 H CA -0.768 55.191 56.048 -0.149 0.000 1.160 167 H CB 0.490 30.239 29.762 -0.022 0.000 1.879 167 H HN 0.306 nan 8.280 nan 0.000 0.544 168 Y N 0.575 120.922 120.300 0.079 0.000 2.374 168 Y HA 0.397 4.946 4.550 -0.001 0.000 0.322 168 Y C 0.162 176.134 175.900 0.121 0.000 1.275 168 Y CA -0.361 57.769 58.100 0.051 0.000 1.307 168 Y CB 1.893 40.547 38.460 0.322 0.000 1.282 168 Y HN 0.774 nan 8.280 nan 0.000 0.509 169 Q N 1.568 121.468 119.800 0.166 0.000 2.331 169 Q HA 0.139 4.479 4.340 -0.001 0.000 0.249 169 Q C -2.087 173.935 176.000 0.038 0.000 0.913 169 Q CA -0.708 55.191 55.803 0.161 0.000 0.874 169 Q CB 0.818 29.662 28.738 0.176 0.000 1.384 169 Q HN 0.764 nan 8.270 nan 0.000 0.427 170 W N 5.394 126.489 121.300 -0.342 0.000 2.659 170 W HA 0.298 4.958 4.660 -0.001 0.000 0.342 170 W C -0.958 175.387 176.519 -0.290 0.000 1.287 170 W CA -0.149 56.866 57.345 -0.549 0.000 1.460 170 W CB -0.091 28.587 29.460 -1.303 0.000 1.503 170 W HN 0.598 nan 8.180 nan 0.000 0.483 171 N N 4.050 122.670 118.700 -0.134 0.000 2.445 171 N HA 0.543 5.282 4.740 -0.001 0.000 0.264 171 N C -0.882 174.330 175.510 -0.496 0.000 1.227 171 N CA -0.154 52.742 53.050 -0.256 0.000 0.963 171 N CB 0.805 39.305 38.487 0.022 0.000 1.188 171 N HN 0.355 nan 8.380 nan 0.000 0.491 172 M N 1.151 120.413 119.600 -0.564 0.000 2.457 172 M HA 0.236 4.716 4.480 -0.001 0.000 0.186 172 M C -2.311 173.882 176.300 -0.177 0.000 0.962 172 M CA -0.208 54.744 55.300 -0.579 0.000 0.909 172 M CB 0.916 32.517 32.600 -1.665 0.000 2.798 172 M HN 0.433 nan 8.290 nan 0.000 0.412 173 D N 4.161 124.702 120.400 0.235 0.000 2.502 173 D HA 0.604 5.243 4.640 -0.001 0.000 0.249 173 D C -0.742 175.702 176.300 0.239 0.000 1.092 173 D CA -0.198 53.936 54.000 0.223 0.000 0.839 173 D CB 2.016 42.938 40.800 0.203 0.000 1.264 173 D HN 0.481 nan 8.370 nan 0.000 0.511 174 I N 3.524 124.196 120.570 0.170 0.000 2.359 174 I HA 0.429 4.598 4.170 -0.001 0.000 0.294 174 I C -0.148 175.966 176.117 -0.006 0.000 0.987 174 I CA -0.868 60.471 61.300 0.064 0.000 1.225 174 I CB 1.049 39.107 38.000 0.096 0.000 1.366 174 I HN 0.335 nan 8.210 nan 0.000 0.466 175 I N 2.930 123.449 120.570 -0.085 0.000 2.608 175 I HA 0.786 4.955 4.170 -0.001 0.000 0.295 175 I C 0.492 176.550 176.117 -0.098 0.000 1.049 175 I CA -0.291 60.947 61.300 -0.103 0.000 1.063 175 I CB 2.148 40.033 38.000 -0.192 0.000 1.248 175 I HN 0.788 nan 8.210 nan 0.000 0.424 176 G N 4.269 113.030 108.800 -0.064 0.000 2.159 176 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.227 176 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.227 176 G C -0.292 174.592 174.900 -0.028 0.000 0.986 176 G CA 0.004 45.073 45.100 -0.052 0.000 0.651 176 G HN 0.725 nan 8.290 nan 0.000 0.523 177 V N 2.119 122.023 119.914 -0.016 0.000 2.328 177 V HA 0.370 4.490 4.120 -0.001 0.000 0.278 177 V C 1.362 177.461 176.094 0.009 0.000 1.021 177 V CA -0.583 61.717 62.300 -0.000 0.000 0.838 177 V CB 1.483 33.312 31.823 0.011 0.000 0.999 177 V HN 0.175 nan 8.190 nan 0.000 0.447 178 K N 2.054 122.459 120.400 0.009 0.000 2.097 178 K HA -0.013 4.306 4.320 -0.001 0.000 0.205 178 K C 1.278 177.892 176.600 0.023 0.000 1.050 178 K CA 0.902 57.198 56.287 0.014 0.000 0.938 178 K CB 0.017 32.523 32.500 0.010 0.000 0.718 178 K HN 0.765 nan 8.250 nan 0.000 0.442 179 S N -0.116 115.600 115.700 0.026 0.000 2.641 179 S HA 0.084 4.553 4.470 -0.001 0.000 0.261 179 S C 1.261 175.892 174.600 0.053 0.000 1.257 179 S CA -0.661 57.560 58.200 0.036 0.000 0.983 179 S CB 1.313 64.532 63.200 0.031 0.000 0.990 179 S HN -0.063 nan 8.310 nan 0.000 0.572 180 V N 1.467 121.423 119.914 0.070 0.000 3.461 180 V HA -0.051 4.069 4.120 -0.001 0.000 0.267 180 V C 2.322 178.487 176.094 0.118 0.000 1.186 180 V CA 1.461 63.827 62.300 0.110 0.000 1.154 180 V CB -1.144 30.766 31.823 0.146 0.000 0.802 180 V HN 1.028 nan 8.190 nan 0.000 0.474 181 S N 0.202 115.945 115.700 0.071 0.000 2.442 181 S HA -0.167 4.303 4.470 -0.001 0.000 0.236 181 S C 2.064 176.699 174.600 0.059 0.000 1.007 181 S CA 1.415 59.643 58.200 0.047 0.000 0.965 181 S CB -0.490 62.728 63.200 0.031 0.000 0.773 181 S HN 0.803 nan 8.310 nan 0.000 0.504 182 S N 1.705 117.451 115.700 0.077 0.000 2.395 182 S HA 0.003 4.473 4.470 -0.001 0.000 0.225 182 S C 1.620 176.291 174.600 0.119 0.000 1.027 182 S CA 0.669 58.929 58.200 0.099 0.000 0.965 182 S CB -0.473 62.776 63.200 0.081 0.000 0.812 182 S HN 0.466 nan 8.310 nan 0.000 0.482 183 E N 1.694 121.971 120.200 0.129 0.000 2.038 183 E HA -0.065 4.284 4.350 -0.001 0.000 0.195 183 E C 2.180 178.876 176.600 0.159 0.000 1.000 183 E CA 1.351 57.843 56.400 0.153 0.000 0.803 183 E CB -0.834 28.994 29.700 0.213 0.000 0.750 183 E HN 0.370 nan 8.360 nan 0.000 0.448 184 V N 1.009 121.001 119.914 0.132 0.000 2.282 184 V HA -0.304 3.816 4.120 -0.001 0.000 0.249 184 V C 2.311 178.311 176.094 -0.158 0.000 1.057 184 V CA 2.233 64.432 62.300 -0.169 0.000 1.032 184 V CB -0.422 31.271 31.823 -0.216 0.000 0.645 184 V HN 0.304 nan 8.190 nan 0.000 0.447 185 E N -0.525 119.650 120.200 -0.041 0.000 2.158 185 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 185 E C 2.257 178.923 176.600 0.111 0.000 0.982 185 E CA 0.558 56.974 56.400 0.027 0.000 0.823 185 E CB 0.017 29.806 29.700 0.149 0.000 0.766 185 E HN 0.555 nan 8.360 nan 0.000 0.468 186 L N 0.294 121.572 121.223 0.092 0.000 2.046 186 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 186 L C 2.481 179.220 176.870 -0.218 0.000 1.077 186 L CA 0.786 55.691 54.840 0.108 0.000 0.747 186 L CB -0.339 41.906 42.059 0.309 0.000 0.896 186 L HN 0.071 nan 8.230 nan 0.000 0.432 187 V N -1.080 118.605 119.914 -0.382 0.000 2.343 187 V HA -0.334 3.786 4.120 -0.001 0.000 0.247 187 V C 2.580 178.462 176.094 -0.353 0.000 1.051 187 V CA 1.843 63.863 62.300 -0.467 0.000 1.036 187 V CB -0.579 31.049 31.823 -0.325 0.000 0.654 187 V HN 0.563 nan 8.190 nan 0.000 0.451 188 C N 0.050 119.213 119.300 -0.229 0.000 2.429 188 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 188 C C 3.076 178.008 174.990 -0.097 0.000 1.262 188 C CA 0.677 59.628 59.018 -0.111 0.000 1.733 188 C CB -1.349 26.254 27.740 -0.228 0.000 2.010 188 C HN 0.642 nan 8.230 nan 0.000 0.483 189 A N 0.957 123.609 122.820 -0.282 0.000 1.841 189 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 189 A C 2.429 179.778 177.584 -0.391 0.000 1.199 189 A CA 2.583 54.110 52.037 -0.850 0.000 0.621 189 A CB -1.372 17.120 19.000 -0.846 0.000 0.835 189 A HN 0.601 nan 8.150 nan 0.000 0.445 190 A N -0.878 121.700 122.820 -0.404 0.000 1.884 190 A HA -0.289 4.031 4.320 -0.001 0.000 0.219 190 A C 2.368 179.898 177.584 -0.090 0.000 1.197 190 A CA 2.131 54.038 52.037 -0.218 0.000 0.637 190 A CB -1.592 17.110 19.000 -0.497 0.000 0.827 190 A HN 0.701 nan 8.150 nan 0.000 0.450 191 C N -1.288 117.779 119.300 -0.387 0.000 2.398 191 C HA -0.114 4.345 4.460 -0.001 0.000 0.276 191 C C 3.042 177.657 174.990 -0.625 0.000 1.222 191 C CA 1.585 60.154 59.018 -0.748 0.000 1.746 191 C CB -1.717 24.930 27.740 -1.823 0.000 2.039 191 C HN 0.679 nan 8.230 nan 0.000 0.470 192 T N 1.110 115.458 114.554 -0.343 0.000 2.746 192 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 192 T C 2.094 176.807 174.700 0.022 0.000 1.039 192 T CA 1.719 63.845 62.100 0.043 0.000 1.142 192 T CB -0.423 68.604 68.868 0.264 0.000 0.866 192 T HN 0.666 nan 8.240 nan 0.000 0.444 193 A N 1.189 124.008 122.820 -0.001 0.000 1.933 193 A HA -0.003 4.317 4.320 -0.001 0.000 0.218 193 A C 2.317 179.927 177.584 0.043 0.000 1.175 193 A CA 1.344 53.364 52.037 -0.028 0.000 0.628 193 A CB -0.610 18.381 19.000 -0.016 0.000 0.814 193 A HN 0.453 nan 8.150 nan 0.000 0.444 194 M N -1.334 118.367 119.600 0.168 0.000 2.254 194 M HA -0.150 4.329 4.480 -0.001 0.000 0.265 194 M C 2.459 178.940 176.300 0.302 0.000 1.066 194 M CA 1.570 57.045 55.300 0.291 0.000 1.123 194 M CB -0.256 32.604 32.600 0.432 0.000 1.388 194 M HN 0.628 nan 8.290 nan 0.000 0.425 195 Q N -0.090 119.862 119.800 0.252 0.000 2.079 195 Q HA -0.131 4.208 4.340 -0.001 0.000 0.200 195 Q C 1.944 178.059 176.000 0.192 0.000 0.974 195 Q CA 1.636 57.627 55.803 0.313 0.000 0.840 195 Q CB 0.160 29.037 28.738 0.232 0.000 0.898 195 Q HN 0.374 nan 8.270 nan 0.000 0.430 196 S N 0.603 116.366 115.700 0.105 0.000 2.402 196 S HA -0.056 4.413 4.470 -0.001 0.000 0.229 196 S C 1.754 176.365 174.600 0.019 0.000 1.021 196 S CA 0.709 58.933 58.200 0.040 0.000 0.974 196 S CB -0.074 63.106 63.200 -0.032 0.000 0.800 196 S HN 0.354 nan 8.310 nan 0.000 0.484 197 L N 0.175 121.411 121.223 0.022 0.000 2.376 197 L HA 0.103 4.443 4.340 -0.001 0.000 0.219 197 L C 1.883 178.826 176.870 0.122 0.000 1.133 197 L CA 0.790 55.656 54.840 0.043 0.000 0.816 197 L CB -0.185 41.899 42.059 0.042 0.000 0.933 197 L HN 0.555 nan 8.230 nan 0.000 0.449 198 G N -0.954 107.925 108.800 0.131 0.000 2.421 198 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.188 198 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.188 198 G C 0.151 175.132 174.900 0.135 0.000 1.001 198 G CA -0.596 44.580 45.100 0.127 0.000 0.693 198 G HN 0.086 nan 8.290 nan 0.000 0.479 199 L N 2.646 123.967 121.223 0.164 0.000 2.426 199 L HA 0.578 4.917 4.340 -0.001 0.000 0.271 199 L C 1.161 178.118 176.870 0.146 0.000 1.169 199 L CA 0.235 55.148 54.840 0.122 0.000 0.836 199 L CB 1.287 43.421 42.059 0.124 0.000 1.112 199 L HN 0.424 nan 8.230 nan 0.000 0.465 200 S N -0.358 115.308 115.700 -0.057 0.000 2.739 200 S HA 0.344 4.814 4.470 -0.001 0.000 0.306 200 S C 0.910 175.066 174.600 -0.741 0.000 1.115 200 S CA -0.226 57.877 58.200 -0.161 0.000 0.985 200 S CB 1.581 64.752 63.200 -0.048 0.000 1.133 200 S HN 0.598 nan 8.310 nan 0.000 0.541 201 S N 0.249 115.397 115.700 -0.919 0.000 2.440 201 S HA -0.045 4.425 4.470 -0.001 0.000 0.238 201 S C 2.005 176.262 174.600 -0.571 0.000 1.010 201 S CA 1.179 58.675 58.200 -1.173 0.000 0.972 201 S CB -1.193 61.554 63.200 -0.755 0.000 0.774 201 S HN 1.017 nan 8.310 nan 0.000 0.501 202 K N 1.600 121.792 120.400 -0.348 0.000 2.155 202 K HA -0.012 4.308 4.320 -0.001 0.000 0.203 202 K C 1.514 177.980 176.600 -0.223 0.000 1.052 202 K CA 1.510 57.668 56.287 -0.216 0.000 0.948 202 K CB -1.089 31.338 32.500 -0.122 0.000 0.728 202 K HN 0.584 nan 8.250 nan 0.000 0.448 203 D N -0.574 119.673 120.400 -0.256 0.000 2.110 203 D HA 0.059 4.699 4.640 -0.001 0.000 0.202 203 D C 1.258 177.403 176.300 -0.258 0.000 0.975 203 D CA 1.606 55.492 54.000 -0.190 0.000 0.839 203 D CB 0.228 40.952 40.800 -0.126 0.000 0.996 203 D HN 0.445 nan 8.370 nan 0.000 0.464 204 V N -3.221 116.458 119.914 -0.392 0.000 3.184 204 V HA 0.976 5.095 4.120 -0.001 0.000 0.308 204 V C 0.117 175.842 176.094 -0.614 0.000 1.243 204 V CA -0.459 61.571 62.300 -0.450 0.000 1.058 204 V CB 1.456 33.134 31.823 -0.242 0.000 1.183 204 V HN 0.180 nan 8.190 nan 0.000 0.471 205 G N -1.323 107.101 108.800 -0.627 0.000 2.441 205 G HA2 0.570 4.530 3.960 -0.001 0.000 0.294 205 G HA3 0.570 4.530 3.960 -0.001 0.000 0.294 205 G C -2.010 172.898 174.900 0.013 0.000 1.393 205 G CA -0.072 44.833 45.100 -0.326 0.000 0.796 205 G HN 1.319 nan 8.290 nan 0.000 0.494 206 V N 0.897 121.008 119.914 0.329 0.000 2.483 206 V HA 0.430 4.550 4.120 -0.001 0.000 0.297 206 V C 0.076 176.398 176.094 0.380 0.000 1.027 206 V CA -0.978 61.554 62.300 0.387 0.000 0.855 206 V CB 1.456 33.417 31.823 0.229 0.000 0.995 206 V HN 0.715 nan 8.190 nan 0.000 0.424 207 K N 3.723 124.279 120.400 0.259 0.000 2.258 207 K HA 0.598 4.917 4.320 -0.001 0.000 0.264 207 K C -1.018 175.591 176.600 0.015 0.000 1.007 207 K CA -0.267 56.024 56.287 0.007 0.000 0.941 207 K CB 0.892 33.235 32.500 -0.262 0.000 0.966 207 K HN 0.408 nan 8.250 nan 0.000 0.480 208 I N 1.679 122.212 120.570 -0.061 0.000 2.608 208 I HA 0.318 4.487 4.170 -0.001 0.000 0.295 208 I C -0.504 175.478 176.117 -0.224 0.000 1.049 208 I CA -0.459 60.785 61.300 -0.094 0.000 1.063 208 I CB 1.993 39.947 38.000 -0.077 0.000 1.248 208 I HN 0.593 nan 8.210 nan 0.000 0.424 209 N N 1.833 120.437 118.700 -0.161 0.000 2.825 209 N HA 0.654 5.393 4.740 -0.001 0.000 0.253 209 N C -1.848 173.653 175.510 -0.015 0.000 1.426 209 N CA -0.556 52.416 53.050 -0.130 0.000 0.851 209 N CB 2.151 40.501 38.487 -0.229 0.000 1.470 209 N HN 0.460 nan 8.380 nan 0.000 0.517 210 S N -0.233 115.504 115.700 0.062 0.000 2.614 210 S HA 0.352 4.822 4.470 -0.001 0.000 0.288 210 S C 0.672 175.304 174.600 0.054 0.000 1.137 210 S CA -0.621 57.605 58.200 0.043 0.000 0.992 210 S CB 0.826 64.065 63.200 0.065 0.000 1.026 210 S HN 0.683 nan 8.310 nan 0.000 0.486 211 R N 3.995 124.526 120.500 0.052 0.000 2.237 211 R HA 0.102 4.442 4.340 -0.001 0.000 0.219 211 R C 1.302 177.646 176.300 0.072 0.000 1.080 211 R CA 1.309 57.455 56.100 0.077 0.000 0.995 211 R CB -0.254 30.111 30.300 0.108 0.000 0.875 211 R HN 0.544 nan 8.270 nan 0.000 0.462 212 K N 0.871 121.309 120.400 0.063 0.000 2.097 212 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 212 K C 1.901 178.503 176.600 0.004 0.000 1.049 212 K CA 1.796 58.116 56.287 0.056 0.000 0.933 212 K CB -0.215 32.336 32.500 0.085 0.000 0.717 212 K HN 0.185 nan 8.250 nan 0.000 0.442 213 I N 0.772 121.346 120.570 0.007 0.000 2.087 213 I HA -0.350 3.820 4.170 -0.001 0.000 0.240 213 I C 2.226 178.335 176.117 -0.013 0.000 1.054 213 I CA 1.118 62.408 61.300 -0.017 0.000 1.311 213 I CB -0.336 37.703 38.000 0.064 0.000 1.024 213 I HN 0.182 nan 8.210 nan 0.000 0.402 214 L N 0.829 122.073 121.223 0.035 0.000 2.093 214 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 214 L C 2.673 179.553 176.870 0.016 0.000 1.085 214 L CA 2.076 56.946 54.840 0.050 0.000 0.755 214 L CB -1.167 40.968 42.059 0.125 0.000 0.904 214 L HN 0.511 nan 8.230 nan 0.000 0.435 215 Q N -1.102 118.716 119.800 0.029 0.000 2.167 215 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 215 Q C 1.745 177.736 176.000 -0.015 0.000 0.970 215 Q CA 2.246 58.058 55.803 0.015 0.000 0.855 215 Q CB -0.421 28.345 28.738 0.047 0.000 0.911 215 Q HN 0.528 nan 8.270 nan 0.000 0.438 216 T N -2.077 112.459 114.554 -0.031 0.000 2.942 216 T HA 0.025 4.375 4.350 -0.001 0.000 0.265 216 T C 1.933 176.593 174.700 -0.067 0.000 1.062 216 T CA 0.753 62.826 62.100 -0.045 0.000 1.139 216 T CB -0.441 68.343 68.868 -0.141 0.000 0.883 216 T HN 0.120 nan 8.240 nan 0.000 0.468 217 V N 1.584 121.450 119.914 -0.081 0.000 2.453 217 V HA -0.044 4.075 4.120 -0.001 0.000 0.252 217 V C 1.492 177.531 176.094 -0.091 0.000 1.068 217 V CA 0.907 63.160 62.300 -0.078 0.000 1.070 217 V CB -0.596 31.186 31.823 -0.068 0.000 0.664 217 V HN 0.450 nan 8.190 nan 0.000 0.461 218 V N 1.007 120.856 119.914 -0.108 0.000 2.389 218 V HA 0.650 4.770 4.120 -0.001 0.000 0.264 218 V C 0.161 176.213 176.094 -0.071 0.000 1.049 218 V CA 0.800 63.024 62.300 -0.126 0.000 0.932 218 V CB 0.079 31.793 31.823 -0.183 0.000 1.011 218 V HN 0.650 nan 8.190 nan 0.000 0.475 227 K N 0.217 120.676 120.400 0.098 0.000 2.363 227 K HA 0.679 4.998 4.320 -0.001 0.000 0.240 227 K C 0.297 176.975 176.600 0.131 0.000 1.169 227 K CA -0.013 56.328 56.287 0.091 0.000 1.131 227 K CB -1.087 31.442 32.500 0.047 0.000 1.771 227 K HN 0.726 nan 8.250 nan 0.000 0.380 228 F N 0.170 120.125 119.950 0.008 0.000 2.592 228 F HA 0.314 4.841 4.527 -0.001 0.000 0.280 228 F C 2.231 178.037 175.800 0.010 0.000 1.083 228 F CA 0.854 58.858 58.000 0.008 0.000 1.365 228 F CB 0.411 39.416 39.000 0.008 0.000 1.100 228 F HN 0.324 nan 8.300 nan 0.000 0.633 229 A N 1.370 124.176 122.820 -0.023 0.000 2.024 229 A HA -0.073 4.247 4.320 -0.001 0.000 0.220 229 A C -0.453 177.022 177.584 -0.181 0.000 1.164 229 A CA 1.698 53.669 52.037 -0.110 0.000 0.643 229 A CB -2.108 16.937 19.000 0.075 0.000 0.806 229 A HN 0.391 nan 8.150 nan 0.000 0.451 230 P HA -0.109 nan 4.420 nan 0.000 0.218 230 P C 1.532 178.725 177.300 -0.178 0.000 1.148 230 P CA 1.222 64.248 63.100 -0.123 0.000 0.822 230 P CB -0.108 31.544 31.700 -0.080 0.000 0.784 231 V N -0.783 118.957 119.914 -0.290 0.000 2.427 231 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 231 V C 2.435 178.367 176.094 -0.270 0.000 1.051 231 V CA 1.858 63.990 62.300 -0.281 0.000 1.048 231 V CB -1.513 30.103 31.823 -0.346 0.000 0.666 231 V HN 0.203 nan 8.190 nan 0.000 0.456 232 C N -0.227 118.854 119.300 -0.365 0.000 2.422 232 C HA -0.076 4.384 4.460 -0.001 0.000 0.279 232 C C 2.713 177.625 174.990 -0.130 0.000 1.305 232 C CA 0.483 59.362 59.018 -0.233 0.000 1.757 232 C CB -1.062 26.545 27.740 -0.221 0.000 1.962 232 C HN 0.448 nan 8.230 nan 0.000 0.499 233 V N 1.643 121.487 119.914 -0.117 0.000 2.490 233 V HA -0.209 3.911 4.120 -0.001 0.000 0.250 233 V C 2.132 178.185 176.094 -0.068 0.000 1.061 233 V CA 1.825 64.081 62.300 -0.073 0.000 1.064 233 V CB -0.666 31.121 31.823 -0.059 0.000 0.670 233 V HN 0.574 nan 8.190 nan 0.000 0.461 234 I N -0.885 119.638 120.570 -0.077 0.000 2.676 234 I HA -0.058 4.112 4.170 -0.001 0.000 0.259 234 I C 1.222 177.305 176.117 -0.055 0.000 1.194 234 I CA 0.486 61.749 61.300 -0.063 0.000 1.473 234 I CB -0.105 37.858 38.000 -0.063 0.000 1.096 234 I HN 0.162 nan 8.210 nan 0.000 0.443 243 R N 2.343 122.838 120.500 -0.008 0.000 2.103 243 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 243 R C 1.659 177.958 176.300 -0.000 0.000 1.142 243 R CA 2.679 58.776 56.100 -0.004 0.000 0.960 243 R CB -1.215 29.084 30.300 -0.001 0.000 0.858 243 R HN 0.849 nan 8.270 nan 0.000 0.439 244 E N -0.942 119.257 120.200 -0.000 0.000 2.230 244 E HA 0.020 4.369 4.350 -0.001 0.000 0.192 244 E C 2.049 178.650 176.600 0.000 0.000 0.987 244 E CA 0.825 57.227 56.400 0.003 0.000 0.841 244 E CB -0.146 29.555 29.700 0.002 0.000 0.783 244 E HN 0.581 nan 8.360 nan 0.000 0.481 245 E N 1.539 121.736 120.200 -0.005 0.000 2.265 245 E HA -0.064 4.286 4.350 -0.001 0.000 0.196 245 E C 2.053 178.646 176.600 -0.011 0.000 0.996 245 E CA 1.406 57.801 56.400 -0.008 0.000 0.832 245 E CB -0.701 28.991 29.700 -0.012 0.000 0.756 245 E HN 0.226 nan 8.360 nan 0.000 0.491 246 V N 0.125 120.033 119.914 -0.010 0.000 2.426 246 V HA -0.114 4.005 4.120 -0.001 0.000 0.242 246 V C 2.524 178.623 176.094 0.009 0.000 1.036 246 V CA 1.242 63.535 62.300 -0.012 0.000 1.044 246 V CB 0.428 32.240 31.823 -0.019 0.000 0.688 246 V HN 0.486 nan 8.190 nan 0.000 0.462 247 V N 0.675 120.600 119.914 0.017 0.000 3.241 247 V HA -0.073 4.047 4.120 -0.001 0.000 0.269 247 V C 2.335 178.445 176.094 0.026 0.000 1.151 247 V CA 1.472 63.790 62.300 0.030 0.000 1.158 247 V CB -0.897 30.941 31.823 0.025 0.000 0.764 247 V HN 0.512 nan 8.190 nan 0.000 0.508 248 A N -0.411 122.419 122.820 0.016 0.000 1.997 248 A HA 0.065 4.385 4.320 -0.001 0.000 0.212 248 A C 2.257 179.851 177.584 0.017 0.000 1.178 248 A CA 1.278 53.324 52.037 0.014 0.000 0.698 248 A CB -0.264 18.740 19.000 0.007 0.000 0.842 248 A HN 0.536 nan 8.150 nan 0.000 0.458 249 Q N 0.067 119.875 119.800 0.013 0.000 2.187 249 Q HA 0.205 4.544 4.340 -0.001 0.000 0.199 249 Q C 2.033 178.055 176.000 0.036 0.000 0.957 249 Q CA 1.268 57.078 55.803 0.011 0.000 0.857 249 Q CB -0.900 27.831 28.738 -0.012 0.000 0.929 249 Q HN 0.668 nan 8.270 nan 0.000 0.453 250 L N -0.116 121.144 121.223 0.062 0.000 2.027 250 L HA -0.056 4.284 4.340 -0.001 0.000 0.206 250 L C 3.020 179.963 176.870 0.122 0.000 1.074 250 L CA 1.223 56.149 54.840 0.143 0.000 0.745 250 L CB -0.554 41.626 42.059 0.202 0.000 0.898 250 L HN 0.514 nan 8.230 nan 0.000 0.433 251 A N -0.007 122.858 122.820 0.075 0.000 1.929 251 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 251 A C 2.557 180.166 177.584 0.042 0.000 1.176 251 A CA 1.351 53.417 52.037 0.050 0.000 0.628 251 A CB -0.585 18.435 19.000 0.033 0.000 0.816 251 A HN 0.386 nan 8.150 nan 0.000 0.444 252 A N 0.397 123.239 122.820 0.038 0.000 1.940 252 A HA -0.237 4.082 4.320 -0.001 0.000 0.221 252 A C 2.089 179.690 177.584 0.029 0.000 1.190 252 A CA 1.968 54.022 52.037 0.027 0.000 0.647 252 A CB -0.716 18.296 19.000 0.020 0.000 0.821 252 A HN 0.553 nan 8.150 nan 0.000 0.457 253 I N -1.925 118.671 120.570 0.042 0.000 2.233 253 I HA 0.056 4.226 4.170 -0.001 0.000 0.243 253 I C 1.531 177.669 176.117 0.036 0.000 1.093 253 I CA 1.238 62.564 61.300 0.042 0.000 1.380 253 I CB -0.145 37.893 38.000 0.064 0.000 1.067 253 I HN 0.484 nan 8.210 nan 0.000 0.413 254 G N 0.929 109.751 108.800 0.038 0.000 3.937 254 G HA2 0.348 4.307 3.960 -0.001 0.000 0.232 254 G HA3 0.348 4.307 3.960 -0.001 0.000 0.232 254 G C -1.092 173.819 174.900 0.018 0.000 3.605 254 G CA -0.569 44.545 45.100 0.024 0.000 0.702 254 G HN -0.024 nan 8.290 nan 0.000 0.296 255 L N 0.233 121.468 121.223 0.021 0.000 2.431 255 L HA 0.710 5.049 4.340 -0.001 0.000 0.266 255 L C -0.036 176.839 176.870 0.008 0.000 0.978 255 L CA -0.706 54.139 54.840 0.009 0.000 0.822 255 L CB 2.190 44.258 42.059 0.015 0.000 1.310 255 L HN 0.170 nan 8.230 nan 0.000 0.409 256 E N -0.115 120.084 120.200 -0.002 0.000 2.602 256 E HA 0.339 4.689 4.350 -0.001 0.000 0.255 256 E C 0.990 177.590 176.600 -0.001 0.000 1.268 256 E CA 0.488 56.888 56.400 -0.001 0.000 1.007 256 E CB 0.730 30.427 29.700 -0.005 0.000 1.208 256 E HN 0.604 nan 8.360 nan 0.000 0.584 257 S N -0.072 115.628 115.700 0.000 0.000 2.377 257 S HA -0.358 4.112 4.470 -0.001 0.000 0.224 257 S C 2.025 176.623 174.600 -0.004 0.000 1.042 257 S CA 1.947 60.148 58.200 0.001 0.000 1.086 257 S CB -1.727 61.473 63.200 0.001 0.000 0.995 257 S HN 0.634 nan 8.310 nan 0.000 0.428 258 N N 1.208 119.902 118.700 -0.009 0.000 2.091 258 N HA -0.126 4.613 4.740 -0.001 0.000 0.193 258 N C 2.085 177.580 175.510 -0.025 0.000 1.021 258 N CA 1.971 55.012 53.050 -0.015 0.000 0.862 258 N CB -1.252 37.225 38.487 -0.016 0.000 1.018 258 N HN 0.520 nan 8.380 nan 0.000 0.429 259 V N -0.439 119.455 119.914 -0.035 0.000 2.346 259 V HA -0.074 4.046 4.120 -0.001 0.000 0.244 259 V C 2.356 178.410 176.094 -0.067 0.000 1.037 259 V CA 1.721 63.982 62.300 -0.065 0.000 1.029 259 V CB -0.242 31.532 31.823 -0.082 0.000 0.663 259 V HN 0.474 nan 8.190 nan 0.000 0.454 260 V N 0.743 120.641 119.914 -0.027 0.000 2.358 260 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 260 V C 2.358 178.465 176.094 0.022 0.000 1.047 260 V CA 2.398 64.707 62.300 0.016 0.000 1.035 260 V CB -0.839 31.012 31.823 0.046 0.000 0.658 260 V HN 0.585 nan 8.190 nan 0.000 0.452 261 D N 0.720 121.125 120.400 0.009 0.000 2.123 261 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 261 D C 2.210 178.513 176.300 0.005 0.000 0.992 261 D CA 1.639 55.645 54.000 0.010 0.000 0.833 261 D CB -0.451 40.351 40.800 0.004 0.000 0.954 261 D HN 0.434 nan 8.370 nan 0.000 0.455 262 A N 0.190 123.003 122.820 -0.012 0.000 1.978 262 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 262 A C 2.279 179.857 177.584 -0.011 0.000 1.170 262 A CA 1.057 53.082 52.037 -0.019 0.000 0.636 262 A CB -0.609 18.366 19.000 -0.042 0.000 0.810 262 A HN 0.222 nan 8.150 nan 0.000 0.448 263 I N -1.252 119.316 120.570 -0.004 0.000 2.206 263 I HA -0.156 4.014 4.170 -0.001 0.000 0.239 263 I C 2.545 178.701 176.117 0.065 0.000 1.078 263 I CA 1.512 62.834 61.300 0.037 0.000 1.367 263 I CB -0.885 37.167 38.000 0.086 0.000 1.078 263 I HN 0.187 nan 8.210 nan 0.000 0.413 264 T N 0.701 115.296 114.554 0.068 0.000 2.718 264 T HA -0.247 4.103 4.350 -0.001 0.000 0.266 264 T C 1.931 176.653 174.700 0.037 0.000 1.033 264 T CA 2.162 64.295 62.100 0.054 0.000 1.151 264 T CB -0.453 68.440 68.868 0.042 0.000 0.853 264 T HN 0.555 nan 8.240 nan 0.000 0.466 265 S N 1.051 116.769 115.700 0.030 0.000 2.470 265 S HA -0.070 4.400 4.470 -0.001 0.000 0.225 265 S C 2.234 176.852 174.600 0.031 0.000 1.006 265 S CA 1.119 59.333 58.200 0.025 0.000 0.934 265 S CB -0.742 62.468 63.200 0.017 0.000 0.778 265 S HN 0.730 nan 8.310 nan 0.000 0.517 266 T N 0.487 115.063 114.554 0.036 0.000 2.951 266 T HA 0.127 4.476 4.350 -0.001 0.000 0.268 266 T C 1.415 176.151 174.700 0.059 0.000 1.073 266 T CA 0.590 62.719 62.100 0.049 0.000 1.134 266 T CB -0.609 68.286 68.868 0.045 0.000 0.884 266 T HN 0.270 nan 8.240 nan 0.000 0.479 267 L N 2.390 123.640 121.223 0.044 0.000 2.610 267 L HA 0.254 4.593 4.340 -0.001 0.000 0.232 267 L C 2.671 179.547 176.870 0.009 0.000 1.149 267 L CA 0.895 55.748 54.840 0.022 0.000 0.872 267 L CB -0.340 41.730 42.059 0.017 0.000 0.992 267 L HN 0.515 nan 8.230 nan 0.000 0.447 268 S N -1.568 114.146 115.700 0.024 0.000 2.501 268 S HA 0.127 4.597 4.470 -0.001 0.000 0.220 268 S C 0.791 175.413 174.600 0.038 0.000 0.997 268 S CA -0.184 58.028 58.200 0.020 0.000 0.919 268 S CB -0.317 62.895 63.200 0.020 0.000 0.778 268 S HN 0.236 nan 8.310 nan 0.000 0.523 269 L N 1.849 123.114 121.223 0.070 0.000 2.331 269 L HA 0.339 4.678 4.340 -0.001 0.000 0.278 269 L C 0.615 177.599 176.870 0.190 0.000 1.106 269 L CA -0.592 54.319 54.840 0.119 0.000 0.824 269 L CB 0.965 43.106 42.059 0.137 0.000 1.142 269 L HN 0.024 nan 8.230 nan 0.000 0.443 270 K N 0.343 120.854 120.400 0.185 0.000 2.506 270 K HA 0.200 4.519 4.320 -0.001 0.000 0.204 270 K C -0.100 176.682 176.600 0.303 0.000 1.045 270 K CA -0.080 56.340 56.287 0.221 0.000 1.074 270 K CB 0.909 33.467 32.500 0.097 0.000 0.842 270 K HN 0.912 nan 8.250 nan 0.000 0.514 271 T N -3.274 111.426 114.554 0.244 0.000 2.916 271 T HA 0.535 4.884 4.350 -0.001 0.000 0.305 271 T C 1.013 175.595 174.700 -0.196 0.000 1.119 271 T CA -0.808 61.339 62.100 0.077 0.000 1.008 271 T CB 1.290 70.183 68.868 0.041 0.000 1.129 271 T HN -0.056 nan 8.240 nan 0.000 0.480 272 I N 0.811 121.178 120.570 -0.339 0.000 2.226 272 I HA -0.136 4.034 4.170 -0.001 0.000 0.245 272 I C 1.983 177.956 176.117 -0.240 0.000 1.100 272 I CA 1.223 62.238 61.300 -0.474 0.000 1.374 272 I CB -0.232 37.568 38.000 -0.334 0.000 1.057 272 I HN 0.717 nan 8.210 nan 0.000 0.413 273 D N 0.755 121.078 120.400 -0.128 0.000 2.133 273 D HA -0.267 4.373 4.640 -0.001 0.000 0.195 273 D C 1.971 178.233 176.300 -0.065 0.000 0.997 273 D CA 1.456 55.413 54.000 -0.071 0.000 0.840 273 D CB -0.283 40.495 40.800 -0.035 0.000 0.947 273 D HN 0.433 nan 8.370 nan 0.000 0.452 274 E N -0.401 119.763 120.200 -0.061 0.000 2.204 274 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 274 E C 1.965 178.539 176.600 -0.043 0.000 0.989 274 E CA 0.323 56.704 56.400 -0.032 0.000 0.824 274 E CB 0.222 29.924 29.700 0.004 0.000 0.756 274 E HN 0.167 nan 8.360 nan 0.000 0.477 275 I N 0.135 120.646 120.570 -0.098 0.000 2.400 275 I HA -0.064 4.105 4.170 -0.001 0.000 0.248 275 I C 2.345 178.412 176.117 -0.084 0.000 1.109 275 I CA 0.828 62.071 61.300 -0.095 0.000 1.425 275 I CB -1.294 36.598 38.000 -0.180 0.000 1.094 275 I HN 0.056 nan 8.210 nan 0.000 0.425 276 A N -0.010 122.756 122.820 -0.089 0.000 1.930 276 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 276 A C 1.974 179.540 177.584 -0.031 0.000 1.175 276 A CA 0.807 52.812 52.037 -0.052 0.000 0.627 276 A CB -0.704 18.268 19.000 -0.046 0.000 0.815 276 A HN 0.483 nan 8.150 nan 0.000 0.443 277 Q N 0.100 119.882 119.800 -0.032 0.000 2.600 277 Q HA 0.099 4.438 4.340 -0.001 0.000 0.276 277 Q C -0.243 175.747 176.000 -0.016 0.000 1.006 277 Q CA 0.059 55.851 55.803 -0.018 0.000 0.942 277 Q CB -0.254 28.475 28.738 -0.016 0.000 1.383 277 Q HN 0.365 nan 8.270 nan 0.000 0.414 283 H N 0.585 119.651 119.070 -0.006 0.000 2.525 283 H HA 0.367 4.923 4.556 -0.001 0.000 0.339 283 H C 1.181 176.510 175.328 0.001 0.000 1.109 283 H CA 0.506 56.552 56.048 -0.002 0.000 1.352 283 H CB 1.433 31.193 29.762 -0.004 0.000 1.461 283 H HN 0.406 nan 8.280 nan 0.000 0.533 284 E N 3.004 123.130 120.200 -0.123 0.000 2.132 284 E HA -0.319 4.030 4.350 -0.001 0.000 0.218 284 E C 1.750 178.448 176.600 0.162 0.000 1.058 284 E CA 2.229 58.643 56.400 0.024 0.000 0.882 284 E CB -0.021 29.656 29.700 -0.038 0.000 0.774 284 E HN 0.759 nan 8.360 nan 0.000 0.467 285 A N 0.354 123.372 122.820 0.331 0.000 2.015 285 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 285 A C 2.352 179.987 177.584 0.085 0.000 1.163 285 A CA 1.528 53.663 52.037 0.164 0.000 0.646 285 A CB -0.384 18.681 19.000 0.108 0.000 0.806 285 A HN 0.279 nan 8.150 nan 0.000 0.448 286 V N -3.530 116.434 119.914 0.084 0.000 2.878 286 V HA 0.144 4.264 4.120 -0.001 0.000 0.250 286 V C 2.532 178.648 176.094 0.037 0.000 1.075 286 V CA 1.485 63.796 62.300 0.020 0.000 1.096 286 V CB -1.399 30.420 31.823 -0.007 0.000 0.724 286 V HN 0.518 nan 8.190 nan 0.000 0.467 287 R N 0.934 121.471 120.500 0.061 0.000 2.081 287 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 287 R C 2.020 178.357 176.300 0.061 0.000 1.131 287 R CA 2.065 58.195 56.100 0.050 0.000 0.960 287 R CB -1.459 28.866 30.300 0.041 0.000 0.856 287 R HN 0.777 nan 8.270 nan 0.000 0.436 288 E N 0.449 120.692 120.200 0.070 0.000 2.007 288 E HA -0.099 4.251 4.350 -0.001 0.000 0.194 288 E C 2.268 178.940 176.600 0.121 0.000 0.999 288 E CA 1.361 57.814 56.400 0.087 0.000 0.811 288 E CB -0.256 29.488 29.700 0.074 0.000 0.762 288 E HN 0.474 nan 8.360 nan 0.000 0.450 289 L N 0.681 121.957 121.223 0.088 0.000 2.043 289 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 289 L C 2.644 179.615 176.870 0.168 0.000 1.075 289 L CA 1.364 56.270 54.840 0.109 0.000 0.752 289 L CB -0.367 41.711 42.059 0.031 0.000 0.891 289 L HN 0.078 nan 8.230 nan 0.000 0.432 290 R N -0.554 120.002 120.500 0.094 0.000 2.120 290 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 290 R C 1.907 178.266 176.300 0.099 0.000 1.123 290 R CA 1.513 57.661 56.100 0.081 0.000 0.975 290 R CB -0.334 29.990 30.300 0.040 0.000 0.866 290 R HN 0.332 nan 8.270 nan 0.000 0.446 291 D N 0.048 120.514 120.400 0.109 0.000 2.123 291 D HA -0.142 4.498 4.640 -0.001 0.000 0.200 291 D C 1.521 177.892 176.300 0.118 0.000 0.976 291 D CA 0.738 54.795 54.000 0.094 0.000 0.831 291 D CB -0.053 40.798 40.800 0.086 0.000 0.974 291 D HN 0.045 nan 8.370 nan 0.000 0.469 292 F N 1.513 121.478 119.950 0.026 0.000 2.043 292 F HA -0.242 4.285 4.527 -0.001 0.000 0.297 292 F C 2.106 177.929 175.800 0.038 0.000 1.121 292 F CA 2.338 60.354 58.000 0.025 0.000 1.199 292 F CB -0.664 38.351 39.000 0.026 0.000 0.968 292 F HN 0.068 nan 8.300 nan 0.000 0.478 293 I N -0.825 119.900 120.570 0.259 0.000 2.118 293 I HA -0.279 3.891 4.170 -0.001 0.000 0.241 293 I C 2.157 178.284 176.117 0.017 0.000 1.070 293 I CA 2.347 63.729 61.300 0.136 0.000 1.327 293 I CB -1.873 36.245 38.000 0.196 0.000 1.034 293 I HN 0.127 nan 8.210 nan 0.000 0.405 294 T N 0.214 114.788 114.554 0.034 0.000 2.685 294 T HA -0.260 4.090 4.350 -0.001 0.000 0.268 294 T C 1.931 176.617 174.700 -0.023 0.000 1.034 294 T CA 2.255 64.363 62.100 0.013 0.000 1.149 294 T CB -0.414 68.466 68.868 0.021 0.000 0.860 294 T HN 0.541 nan 8.240 nan 0.000 0.449 295 Q N -0.210 119.552 119.800 -0.065 0.000 2.046 295 Q HA 0.016 4.356 4.340 -0.001 0.000 0.200 295 Q C 2.514 178.443 176.000 -0.119 0.000 0.975 295 Q CA 0.984 56.733 55.803 -0.091 0.000 0.836 295 Q CB -0.184 28.486 28.738 -0.114 0.000 0.896 295 Q HN 0.447 nan 8.270 nan 0.000 0.428 296 I N 1.062 121.478 120.570 -0.258 0.000 2.264 296 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 296 I C 1.946 178.067 176.117 0.006 0.000 1.111 296 I CA 1.512 62.706 61.300 -0.178 0.000 1.382 296 I CB -0.649 37.163 38.000 -0.313 0.000 1.060 296 I HN 0.335 nan 8.210 nan 0.000 0.418 297 E N 0.765 120.965 120.200 0.001 0.000 2.110 297 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 297 E C 2.323 178.926 176.600 0.005 0.000 0.988 297 E CA 1.248 57.666 56.400 0.031 0.000 0.804 297 E CB -0.055 29.666 29.700 0.035 0.000 0.745 297 E HN 0.494 nan 8.360 nan 0.000 0.458 298 A N 0.440 123.260 122.820 -0.000 0.000 1.898 298 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 298 A C 1.976 179.545 177.584 -0.026 0.000 1.181 298 A CA 1.185 53.215 52.037 -0.012 0.000 0.620 298 A CB -0.716 18.281 19.000 -0.004 0.000 0.819 298 A HN 0.409 nan 8.150 nan 0.000 0.442 299 Y N -0.194 120.034 120.300 -0.120 0.000 2.242 299 Y HA 0.134 4.684 4.550 -0.001 0.000 0.291 299 Y C 1.602 177.340 175.900 -0.271 0.000 1.137 299 Y CA 1.766 59.768 58.100 -0.163 0.000 1.181 299 Y CB 0.042 38.431 38.460 -0.119 0.000 0.989 299 Y HN 0.482 nan 8.280 nan 0.000 0.527 300 G N -2.201 106.486 108.800 -0.188 0.000 2.155 300 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.130 300 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.130 300 G C 0.081 174.742 174.900 -0.398 0.000 1.027 300 G CA -0.057 44.841 45.100 -0.338 0.000 0.705 300 G HN 0.250 nan 8.290 nan 0.000 0.496 301 F N 1.488 121.454 119.950 0.027 0.000 2.668 301 F HA 0.389 4.916 4.527 -0.001 0.000 0.301 301 F C 2.177 178.078 175.800 0.168 0.000 1.106 301 F CA -0.073 57.917 58.000 -0.017 0.000 1.289 301 F CB 0.394 39.290 39.000 -0.173 0.000 1.006 301 F HN 0.159 nan 8.300 nan 0.000 0.535 302 G N 0.185 109.143 108.800 0.264 0.000 2.547 302 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.221 302 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.221 302 G C 1.203 176.279 174.900 0.293 0.000 1.140 302 G CA 1.282 46.520 45.100 0.230 0.000 0.760 302 G HN 0.193 nan 8.290 nan 0.000 0.583 303 D N -1.001 119.617 120.400 0.362 0.000 2.352 303 D HA 0.048 4.687 4.640 -0.001 0.000 0.232 303 D C 1.238 177.724 176.300 0.310 0.000 1.055 303 D CA 0.227 54.409 54.000 0.303 0.000 0.891 303 D CB -0.028 40.920 40.800 0.247 0.000 0.897 303 D HN 0.602 nan 8.370 nan 0.000 0.529 304 W N 0.123 121.521 121.300 0.163 0.000 2.871 304 W HA 0.152 4.812 4.660 -0.001 0.000 0.267 304 W C 0.794 177.385 176.519 0.121 0.000 1.180 304 W CA -0.197 57.218 57.345 0.117 0.000 1.463 304 W CB -0.208 29.313 29.460 0.101 0.000 0.966 304 W HN -0.273 nan 8.180 nan 0.000 0.605 305 V N 0.419 120.563 119.914 0.383 0.000 3.036 305 V HA 0.636 4.756 4.120 -0.001 0.000 0.308 305 V C -0.251 176.020 176.094 0.294 0.000 1.070 305 V CA -1.005 61.494 62.300 0.332 0.000 1.056 305 V CB 2.194 34.230 31.823 0.355 0.000 1.084 305 V HN 0.012 nan 8.190 nan 0.000 0.471 306 I N 1.350 122.092 120.570 0.286 0.000 2.787 306 I HA 0.451 4.620 4.170 -0.001 0.000 0.294 306 I C -1.608 174.631 176.117 0.204 0.000 1.365 306 I CA -0.687 60.758 61.300 0.241 0.000 1.029 306 I CB 2.219 40.360 38.000 0.235 0.000 1.313 306 I HN 0.856 nan 8.210 nan 0.000 0.431 307 F N 6.561 126.556 119.950 0.076 0.000 2.384 307 F HA 0.563 5.090 4.527 -0.001 0.000 0.338 307 F C -0.614 175.181 175.800 -0.008 0.000 1.103 307 F CA 0.315 58.333 58.000 0.029 0.000 1.157 307 F CB 0.766 39.784 39.000 0.031 0.000 1.167 307 F HN 0.331 nan 8.300 nan 0.000 0.529 308 D N 3.833 123.512 120.400 -1.202 0.000 2.764 308 D HA 0.301 4.940 4.640 -0.001 0.000 0.227 308 D C -0.001 175.716 176.300 -0.972 0.000 1.347 308 D CA -0.136 53.372 54.000 -0.820 0.000 0.953 308 D CB 2.126 42.656 40.800 -0.449 0.000 1.476 308 D HN 0.694 nan 8.370 nan 0.000 0.585 309 A N 1.987 124.429 122.820 -0.631 0.000 2.066 309 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 309 A C 1.690 179.163 177.584 -0.185 0.000 1.157 309 A CA 1.457 53.318 52.037 -0.293 0.000 0.670 309 A CB -0.109 18.896 19.000 0.008 0.000 0.804 309 A HN 0.490 nan 8.150 nan 0.000 0.453 310 S N -0.553 115.033 115.700 -0.191 0.000 2.607 310 S HA 0.117 4.587 4.470 -0.001 0.000 0.224 310 S C 0.400 174.918 174.600 -0.136 0.000 0.969 310 S CA 0.108 58.231 58.200 -0.128 0.000 0.927 310 S CB -0.543 62.590 63.200 -0.112 0.000 0.772 310 S HN 0.108 nan 8.310 nan 0.000 0.533 311 V N 3.516 123.321 119.914 -0.182 0.000 2.390 311 V HA 0.153 4.272 4.120 -0.001 0.000 0.260 311 V C 0.773 176.814 176.094 -0.088 0.000 1.043 311 V CA 0.077 62.287 62.300 -0.150 0.000 1.047 311 V CB 0.344 32.053 31.823 -0.189 0.000 1.066 311 V HN 0.534 nan 8.190 nan 0.000 0.481 312 V N 2.533 122.415 119.914 -0.053 0.000 2.991 312 V HA 0.436 4.556 4.120 -0.001 0.000 0.355 312 V C 0.554 176.659 176.094 0.018 0.000 1.384 312 V CA -0.743 61.551 62.300 -0.009 0.000 1.171 312 V CB 0.108 31.916 31.823 -0.025 0.000 1.190 312 V HN 0.628 nan 8.190 nan 0.000 0.540 313 R N 2.501 123.015 120.500 0.024 0.000 2.387 313 R HA 0.495 4.834 4.340 -0.001 0.000 0.321 313 R C 1.302 177.687 176.300 0.141 0.000 1.174 313 R CA 1.138 57.266 56.100 0.046 0.000 1.002 313 R CB -0.565 29.748 30.300 0.022 0.000 1.028 313 R HN 1.152 nan 8.270 nan 0.000 0.482 314 G N 3.963 112.811 108.800 0.080 0.000 2.246 314 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.273 314 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.273 314 G C 0.467 175.473 174.900 0.177 0.000 1.055 314 G CA 0.334 45.472 45.100 0.064 0.000 0.851 314 G HN 0.652 nan 8.290 nan 0.000 0.500 315 L N -0.457 120.880 121.223 0.190 0.000 2.141 315 L HA 0.279 4.618 4.340 -0.001 0.000 0.209 315 L C 2.925 179.916 176.870 0.201 0.000 1.094 315 L CA 2.412 57.408 54.840 0.261 0.000 0.763 315 L CB -0.309 41.838 42.059 0.147 0.000 0.908 315 L HN 0.550 nan 8.230 nan 0.000 0.437 316 A N -0.278 122.612 122.820 0.117 0.000 1.917 316 A HA -0.345 3.974 4.320 -0.001 0.000 0.219 316 A C 2.201 179.845 177.584 0.100 0.000 1.182 316 A CA 2.066 54.159 52.037 0.094 0.000 0.633 316 A CB -1.230 17.802 19.000 0.053 0.000 0.819 316 A HN 0.736 nan 8.150 nan 0.000 0.448 317 Y N -1.217 119.021 120.300 -0.103 0.000 2.571 317 Y HA 0.139 4.688 4.550 -0.001 0.000 0.294 317 Y C 0.391 176.165 175.900 -0.209 0.000 1.141 317 Y CA -0.067 57.911 58.100 -0.204 0.000 1.308 317 Y CB -0.269 38.006 38.460 -0.309 0.000 1.002 317 Y HN 0.341 nan 8.280 nan 0.000 0.551 318 Y N -0.814 119.529 120.300 0.072 0.000 2.480 318 Y HA 0.245 4.795 4.550 -0.001 0.000 0.323 318 Y C 1.539 177.449 175.900 0.016 0.000 1.267 318 Y CA -0.245 57.866 58.100 0.019 0.000 1.336 318 Y CB 1.364 39.858 38.460 0.058 0.000 1.361 318 Y HN -0.226 nan 8.280 nan 0.000 0.518 319 T N -0.942 113.740 114.554 0.214 0.000 3.056 319 T HA 0.247 4.597 4.350 -0.001 0.000 0.243 319 T C 0.666 175.423 174.700 0.095 0.000 0.995 319 T CA 0.638 62.808 62.100 0.118 0.000 1.091 319 T CB 0.284 69.203 68.868 0.085 0.000 0.990 319 T HN 0.898 nan 8.240 nan 0.000 0.464 320 G N 0.501 109.345 108.800 0.073 0.000 3.359 320 G HA2 0.555 4.514 3.960 -0.001 0.000 0.187 320 G HA3 0.555 4.514 3.960 -0.001 0.000 0.187 320 G C -0.639 174.259 174.900 -0.003 0.000 1.294 320 G CA -0.716 44.407 45.100 0.039 0.000 0.769 320 G HN 0.296 nan 8.290 nan 0.000 0.733 321 I N 1.589 122.138 120.570 -0.034 0.000 2.710 321 I HA 0.289 4.459 4.170 -0.001 0.000 0.286 321 I C 0.330 176.368 176.117 -0.131 0.000 1.181 321 I CA 0.044 61.293 61.300 -0.086 0.000 1.430 321 I CB 1.003 38.917 38.000 -0.143 0.000 1.367 321 I HN 0.244 nan 8.210 nan 0.000 0.577 322 V N 5.058 124.873 119.914 -0.165 0.000 2.962 322 V HA 0.779 4.898 4.120 -0.001 0.000 0.313 322 V C -0.828 175.191 176.094 -0.125 0.000 1.099 322 V CA -0.695 61.404 62.300 -0.334 0.000 0.971 322 V CB 1.842 33.373 31.823 -0.488 0.000 1.028 322 V HN 0.668 nan 8.190 nan 0.000 0.430 323 F N -0.187 119.596 119.950 -0.279 0.000 2.664 323 F HA 0.929 5.456 4.527 -0.001 0.000 0.317 323 F C -0.620 175.101 175.800 -0.131 0.000 1.108 323 F CA -0.783 57.105 58.000 -0.186 0.000 0.957 323 F CB 2.083 40.991 39.000 -0.153 0.000 1.365 323 F HN 0.826 nan 8.300 nan 0.000 0.475 324 E N 0.779 121.033 120.200 0.089 0.000 2.428 324 E HA 0.401 4.751 4.350 -0.001 0.000 0.307 324 E C -0.872 175.816 176.600 0.147 0.000 0.902 324 E CA -0.650 55.759 56.400 0.014 0.000 0.799 324 E CB 1.532 31.201 29.700 -0.053 0.000 1.351 324 E HN 1.192 nan 8.360 nan 0.000 0.392 325 G N 3.144 112.003 108.800 0.098 0.000 2.491 325 G HA2 0.409 4.369 3.960 -0.001 0.000 0.238 325 G HA3 0.409 4.369 3.960 -0.001 0.000 0.238 325 G C -0.537 174.507 174.900 0.241 0.000 1.277 325 G CA 0.168 45.345 45.100 0.128 0.000 0.851 325 G HN 0.424 nan 8.290 nan 0.000 0.573 326 F N 0.249 120.193 119.950 -0.010 0.000 2.650 326 F HA 0.417 4.943 4.527 -0.001 0.000 0.310 326 F C -0.781 175.034 175.800 0.025 0.000 1.112 326 F CA -2.257 55.746 58.000 0.007 0.000 0.986 326 F CB 1.156 40.157 39.000 0.001 0.000 1.285 326 F HN 0.549 nan 8.300 nan 0.000 0.440 327 D N 3.140 123.551 120.400 0.018 0.000 2.304 327 D HA 0.201 4.840 4.640 -0.001 0.000 0.250 327 D C 0.277 176.547 176.300 -0.050 0.000 1.107 327 D CA -0.441 53.530 54.000 -0.047 0.000 0.885 327 D CB 1.738 42.650 40.800 0.187 0.000 1.192 327 D HN 0.848 nan 8.370 nan 0.000 0.436 328 R N 1.662 122.057 120.500 -0.175 0.000 2.193 328 R HA -0.051 4.288 4.340 -0.001 0.000 0.213 328 R C 0.415 176.736 176.300 0.036 0.000 1.055 328 R CA 0.593 56.646 56.100 -0.078 0.000 0.995 328 R CB 0.090 30.292 30.300 -0.162 0.000 0.893 328 R HN 0.498 nan 8.270 nan 0.000 0.459 329 D N -0.143 120.265 120.400 0.014 0.000 2.347 329 D HA 0.022 4.662 4.640 -0.001 0.000 0.215 329 D C 1.113 177.412 176.300 -0.002 0.000 0.976 329 D CA 0.948 54.950 54.000 0.003 0.000 0.884 329 D CB 0.127 40.917 40.800 -0.015 0.000 0.915 329 D HN 0.387 nan 8.370 nan 0.000 0.526 330 G N 1.093 109.914 108.800 0.035 0.000 2.160 330 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.244 330 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.244 330 G C 0.883 175.741 174.900 -0.069 0.000 1.022 330 G CA 0.169 45.286 45.100 0.027 0.000 0.741 330 G HN 0.222 nan 8.290 nan 0.000 0.508 331 N N -0.826 117.765 118.700 -0.181 0.000 2.388 331 N HA 0.241 4.980 4.740 -0.001 0.000 0.176 331 N C 0.522 175.669 175.510 -0.605 0.000 1.062 331 N CA 0.643 53.409 53.050 -0.473 0.000 0.895 331 N CB 0.203 38.235 38.487 -0.757 0.000 1.018 331 N HN 0.487 nan 8.380 nan 0.000 0.456 332 F N 0.257 120.221 119.950 0.025 0.000 2.598 332 F HA 0.634 5.161 4.527 -0.001 0.000 0.327 332 F C 1.272 177.086 175.800 0.022 0.000 1.057 332 F CA -1.166 56.847 58.000 0.021 0.000 0.957 332 F CB 0.702 39.716 39.000 0.022 0.000 1.278 332 F HN -0.240 nan 8.300 nan 0.000 0.484 333 R N 0.645 121.283 120.500 0.230 0.000 2.828 333 R HA 0.713 5.053 4.340 -0.001 0.000 0.270 333 R C -0.023 176.341 176.300 0.107 0.000 1.244 333 R CA -0.119 56.051 56.100 0.116 0.000 1.143 333 R CB -0.798 29.542 30.300 0.066 0.000 1.128 333 R HN 1.016 nan 8.270 nan 0.000 0.587 334 A N -0.289 122.560 122.820 0.048 0.000 2.511 334 A HA 0.413 4.732 4.320 -0.001 0.000 0.242 334 A C 1.281 178.849 177.584 -0.027 0.000 1.069 334 A CA -0.293 51.759 52.037 0.025 0.000 0.763 334 A CB 0.155 19.149 19.000 -0.010 0.000 1.001 334 A HN 0.691 nan 8.150 nan 0.000 0.498 335 L N 2.153 123.339 121.223 -0.062 0.000 1.993 335 L HA 0.001 4.341 4.340 -0.001 0.000 0.206 335 L C 1.289 177.915 176.870 -0.408 0.000 1.074 335 L CA 2.108 56.818 54.840 -0.216 0.000 0.746 335 L CB -0.925 40.999 42.059 -0.225 0.000 0.896 335 L HN 0.992 nan 8.230 nan 0.000 0.435 336 C N -2.716 116.361 119.300 -0.373 0.000 2.994 336 C HA 0.887 5.346 4.460 -0.001 0.000 0.305 336 C C -0.016 174.882 174.990 -0.154 0.000 1.251 336 C CA -0.495 58.321 59.018 -0.336 0.000 1.478 336 C CB 0.922 28.327 27.740 -0.558 0.000 1.922 336 C HN 0.425 nan 8.230 nan 0.000 0.472 337 G N 0.015 108.761 108.800 -0.090 0.000 2.612 337 G HA2 0.946 4.905 3.960 -0.001 0.000 0.298 337 G HA3 0.946 4.905 3.960 -0.001 0.000 0.298 337 G C -0.531 174.233 174.900 -0.227 0.000 1.336 337 G CA -0.063 44.938 45.100 -0.166 0.000 0.953 337 G HN 2.024 nan 8.290 nan 0.000 0.482 338 G N -1.535 106.868 108.800 -0.662 0.000 2.488 338 G HA2 0.942 4.901 3.960 -0.001 0.000 0.301 338 G HA3 0.942 4.901 3.960 -0.001 0.000 0.301 338 G C -0.437 173.737 174.900 -1.211 0.000 1.339 338 G CA 0.314 44.997 45.100 -0.694 0.000 0.803 338 G HN 1.925 nan 8.290 nan 0.000 0.482 339 G N -1.279 107.020 108.800 -0.834 0.000 2.342 339 G HA2 0.591 4.550 3.960 -0.001 0.000 0.297 339 G HA3 0.591 4.550 3.960 -0.001 0.000 0.297 339 G C -1.370 173.294 174.900 -0.392 0.000 1.313 339 G CA -0.432 44.181 45.100 -0.811 0.000 0.830 339 G HN 0.834 nan 8.290 nan 0.000 0.506 340 R N -0.604 119.761 120.500 -0.226 0.000 2.254 340 R HA 0.593 4.933 4.340 -0.001 0.000 0.318 340 R C -1.161 175.116 176.300 -0.039 0.000 1.031 340 R CA -0.657 55.334 56.100 -0.182 0.000 0.905 340 R CB 0.429 30.697 30.300 -0.053 0.000 1.050 340 R HN 0.670 nan 8.270 nan 0.000 0.456 341 Y N 2.600 122.960 120.300 0.100 0.000 2.646 341 Y HA 0.375 4.924 4.550 -0.001 0.000 0.334 341 Y C -0.452 175.426 175.900 -0.038 0.000 1.004 341 Y CA -1.743 56.344 58.100 -0.022 0.000 1.301 341 Y CB 0.956 39.272 38.460 -0.240 0.000 1.093 341 Y HN 0.552 nan 8.280 nan 0.000 0.530 342 D N 1.236 121.711 120.400 0.126 0.000 2.269 342 D HA -0.107 4.533 4.640 -0.001 0.000 0.208 342 D C 0.464 176.801 176.300 0.060 0.000 0.963 342 D CA 1.042 55.091 54.000 0.081 0.000 0.864 342 D CB 0.109 40.937 40.800 0.047 0.000 0.936 342 D HN 0.545 nan 8.370 nan 0.000 0.505 343 N N 0.479 119.205 118.700 0.043 0.000 2.362 343 N HA 0.019 4.759 4.740 -0.001 0.000 0.204 343 N C 1.406 176.898 175.510 -0.029 0.000 1.166 343 N CA -0.094 52.955 53.050 -0.002 0.000 0.831 343 N CB 0.197 38.670 38.487 -0.024 0.000 1.008 343 N HN 0.139 nan 8.380 nan 0.000 0.472 344 L N 0.219 121.438 121.223 -0.006 0.000 1.988 344 L HA 0.003 4.342 4.340 -0.001 0.000 0.207 344 L C 1.598 178.513 176.870 0.075 0.000 1.071 344 L CA 1.702 56.510 54.840 -0.054 0.000 0.744 344 L CB -0.376 41.630 42.059 -0.089 0.000 0.893 344 L HN 0.137 nan 8.230 nan 0.000 0.433 345 L N -0.926 120.331 121.223 0.056 0.000 2.131 345 L HA -0.106 4.233 4.340 -0.001 0.000 0.206 345 L C 2.520 179.436 176.870 0.077 0.000 1.087 345 L CA 1.390 56.276 54.840 0.076 0.000 0.767 345 L CB -1.299 40.764 42.059 0.007 0.000 0.917 345 L HN 0.486 nan 8.230 nan 0.000 0.441 346 T N -3.728 110.843 114.554 0.028 0.000 2.720 346 T HA -0.216 4.133 4.350 -0.001 0.000 0.268 346 T C 1.845 176.531 174.700 -0.024 0.000 1.037 346 T CA 1.852 63.953 62.100 0.003 0.000 1.144 346 T CB -0.862 68.001 68.868 -0.008 0.000 0.864 346 T HN 0.161 nan 8.240 nan 0.000 0.444 347 T N 1.376 115.895 114.554 -0.059 0.000 2.620 347 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 347 T C 1.098 175.627 174.700 -0.286 0.000 1.044 347 T CA 1.823 63.804 62.100 -0.199 0.000 1.161 347 T CB -0.764 67.925 68.868 -0.298 0.000 0.862 347 T HN 0.634 nan 8.240 nan 0.000 0.438 348 Y N 0.900 121.164 120.300 -0.061 0.000 2.471 348 Y HA 0.363 4.913 4.550 -0.001 0.000 0.321 348 Y C 1.677 177.546 175.900 -0.052 0.000 1.195 348 Y CA -0.048 58.014 58.100 -0.063 0.000 1.272 348 Y CB -0.491 37.922 38.460 -0.078 0.000 1.097 348 Y HN 0.386 nan 8.280 nan 0.000 0.507 349 G N -0.214 108.600 108.800 0.023 0.000 2.132 349 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.234 349 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.234 349 G C 0.212 175.120 174.900 0.014 0.000 0.989 349 G CA 0.191 45.296 45.100 0.008 0.000 0.676 349 G HN 0.361 nan 8.290 nan 0.000 0.522 350 S N 1.062 116.775 115.700 0.022 0.000 2.516 350 S HA 0.458 4.928 4.470 -0.001 0.000 0.282 350 S C 0.433 175.033 174.600 -0.000 0.000 1.286 350 S CA -0.309 57.897 58.200 0.010 0.000 1.066 350 S CB 1.081 64.287 63.200 0.010 0.000 0.884 350 S HN 0.253 nan 8.310 nan 0.000 0.491 351 P HA -0.007 nan 4.420 nan 0.000 0.216 351 P C 0.529 177.825 177.300 -0.006 0.000 1.153 351 P CA 0.859 63.956 63.100 -0.005 0.000 0.844 351 P CB -0.172 31.525 31.700 -0.006 0.000 0.787 352 T N -0.109 114.440 114.554 -0.008 0.000 2.767 352 T HA 0.598 4.947 4.350 -0.001 0.000 0.284 352 T C 0.003 174.698 174.700 -0.008 0.000 0.973 352 T CA -0.760 61.335 62.100 -0.009 0.000 0.996 352 T CB 0.312 69.173 68.868 -0.012 0.000 0.927 352 T HN 0.116 nan 8.240 nan 0.000 0.456 353 A N 3.855 126.672 122.820 -0.005 0.000 2.475 353 A HA 0.561 4.881 4.320 -0.001 0.000 0.239 353 A C -0.303 177.278 177.584 -0.006 0.000 1.087 353 A CA -0.263 51.773 52.037 -0.002 0.000 0.779 353 A CB 0.238 19.239 19.000 0.003 0.000 1.036 353 A HN 0.838 nan 8.150 nan 0.000 0.506 354 V N 3.059 122.971 119.914 -0.003 0.000 2.653 354 V HA 0.323 4.443 4.120 -0.001 0.000 0.298 354 V C -2.498 173.597 176.094 0.002 0.000 1.097 354 V CA -1.078 61.214 62.300 -0.013 0.000 0.908 354 V CB 2.001 33.802 31.823 -0.037 0.000 1.024 354 V HN 0.899 nan 8.190 nan 0.000 0.435 355 P HA 0.195 nan 4.420 nan 0.000 0.265 355 P C -0.630 176.679 177.300 0.015 0.000 1.193 355 P CA 0.081 63.189 63.100 0.013 0.000 0.765 355 P CB 0.748 32.450 31.700 0.004 0.000 0.823 356 C N 2.884 122.206 119.300 0.037 0.000 2.783 356 C HA 0.592 5.051 4.460 -0.001 0.000 0.312 356 C C -0.270 174.665 174.990 -0.093 0.000 1.182 356 C CA -0.238 58.805 59.018 0.042 0.000 1.432 356 C CB 2.013 29.890 27.740 0.229 0.000 1.933 356 C HN 0.398 nan 8.230 nan 0.000 0.473 357 V N 2.072 121.923 119.914 -0.105 0.000 2.925 357 V HA 1.039 5.159 4.120 -0.001 0.000 0.311 357 V C 0.207 176.243 176.094 -0.098 0.000 1.104 357 V CA -0.082 62.096 62.300 -0.203 0.000 0.954 357 V CB 1.899 33.715 31.823 -0.011 0.000 1.022 357 V HN 1.251 nan 8.190 nan 0.000 0.427 358 G N 1.746 110.471 108.800 -0.124 0.000 2.547 358 G HA2 0.718 4.677 3.960 -0.001 0.000 0.291 358 G HA3 0.718 4.677 3.960 -0.001 0.000 0.291 358 G C -1.769 173.238 174.900 0.178 0.000 1.471 358 G CA -0.509 44.642 45.100 0.084 0.000 0.798 358 G HN 1.136 nan 8.290 nan 0.000 0.504 359 F N -0.802 119.194 119.950 0.076 0.000 2.613 359 F HA 0.904 5.431 4.527 -0.001 0.000 0.314 359 F C 0.156 175.951 175.800 -0.008 0.000 1.075 359 F CA -1.172 56.824 58.000 -0.007 0.000 0.945 359 F CB 1.701 40.705 39.000 0.007 0.000 1.310 359 F HN 0.796 nan 8.300 nan 0.000 0.467 360 G N 0.851 109.794 108.800 0.238 0.000 2.388 360 G HA2 0.567 4.527 3.960 -0.001 0.000 0.330 360 G HA3 0.567 4.527 3.960 -0.001 0.000 0.330 360 G C -2.315 172.789 174.900 0.340 0.000 1.142 360 G CA -0.701 44.511 45.100 0.185 0.000 0.908 360 G HN 0.779 nan 8.290 nan 0.000 0.473 361 F N 2.376 122.416 119.950 0.150 0.000 2.646 361 F HA 0.506 5.032 4.527 -0.001 0.000 0.364 361 F C 0.814 176.702 175.800 0.148 0.000 1.137 361 F CA -0.790 57.318 58.000 0.179 0.000 1.085 361 F CB 1.180 40.321 39.000 0.235 0.000 1.331 361 F HN 0.724 nan 8.300 nan 0.000 0.472 362 G N 2.785 111.764 108.800 0.298 0.000 2.636 362 G HA2 0.055 4.015 3.960 -0.001 0.000 0.246 362 G HA3 0.055 4.015 3.960 -0.001 0.000 0.246 362 G C 0.398 175.599 174.900 0.502 0.000 1.216 362 G CA 0.019 45.324 45.100 0.341 0.000 0.854 362 G HN 0.731 nan 8.290 nan 0.000 0.572 363 D N -1.390 119.307 120.400 0.495 0.000 2.379 363 D HA -0.047 4.593 4.640 -0.001 0.000 0.208 363 D C 1.786 178.301 176.300 0.359 0.000 1.065 363 D CA 0.179 54.503 54.000 0.540 0.000 0.848 363 D CB -0.352 40.845 40.800 0.662 0.000 0.949 363 D HN 0.260 nan 8.370 nan 0.000 0.509 364 C N -0.151 119.304 119.300 0.258 0.000 2.739 364 C HA 0.114 4.573 4.460 -0.001 0.000 0.285 364 C C 2.566 177.602 174.990 0.076 0.000 1.301 364 C CA 0.647 59.755 59.018 0.150 0.000 1.700 364 C CB -0.811 26.986 27.740 0.096 0.000 2.147 364 C HN 0.161 nan 8.230 nan 0.000 0.510 365 V N 3.081 123.018 119.914 0.038 0.000 2.392 365 V HA -0.189 3.931 4.120 -0.001 0.000 0.249 365 V C 2.429 178.451 176.094 -0.120 0.000 1.059 365 V CA 2.219 64.480 62.300 -0.065 0.000 1.051 365 V CB -0.724 31.072 31.823 -0.045 0.000 0.658 365 V HN 0.571 nan 8.190 nan 0.000 0.455 366 I N -0.235 120.357 120.570 0.037 0.000 2.264 366 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 366 I C 2.456 178.591 176.117 0.030 0.000 1.111 366 I CA 1.377 62.736 61.300 0.098 0.000 1.382 366 I CB -1.653 36.568 38.000 0.367 0.000 1.060 366 I HN 0.182 nan 8.210 nan 0.000 0.418 367 V N 1.311 121.250 119.914 0.042 0.000 2.261 367 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 367 V C 2.575 178.619 176.094 -0.083 0.000 1.047 367 V CA 1.766 64.076 62.300 0.016 0.000 1.015 367 V CB -0.652 31.205 31.823 0.056 0.000 0.642 367 V HN 0.402 nan 8.190 nan 0.000 0.446 368 E N -0.254 119.842 120.200 -0.175 0.000 2.097 368 E HA -0.302 4.048 4.350 -0.001 0.000 0.196 368 E C 2.116 178.434 176.600 -0.469 0.000 1.000 368 E CA 1.687 57.910 56.400 -0.294 0.000 0.804 368 E CB -0.303 29.141 29.700 -0.427 0.000 0.740 368 E HN 0.392 nan 8.360 nan 0.000 0.454 369 L N 1.017 121.840 121.223 -0.667 0.000 1.994 369 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 369 L C 2.159 178.965 176.870 -0.107 0.000 1.071 369 L CA 1.562 56.131 54.840 -0.451 0.000 0.745 369 L CB -0.542 41.325 42.059 -0.321 0.000 0.892 369 L HN 0.120 nan 8.230 nan 0.000 0.431 370 L N -0.261 120.926 121.223 -0.060 0.000 2.081 370 L HA -0.277 4.062 4.340 -0.001 0.000 0.212 370 L C 2.352 179.227 176.870 0.007 0.000 1.080 370 L CA 1.735 56.582 54.840 0.010 0.000 0.754 370 L CB -0.739 41.349 42.059 0.048 0.000 0.893 370 L HN 0.457 nan 8.230 nan 0.000 0.433 371 N N -0.160 118.534 118.700 -0.011 0.000 2.142 371 N HA -0.192 4.547 4.740 -0.001 0.000 0.186 371 N C 1.977 177.514 175.510 0.045 0.000 1.023 371 N CA 1.642 54.698 53.050 0.009 0.000 0.852 371 N CB 0.004 38.494 38.487 0.005 0.000 0.998 371 N HN 0.370 nan 8.380 nan 0.000 0.424 372 E N 0.152 120.402 120.200 0.083 0.000 2.077 372 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 372 E C 1.937 178.594 176.600 0.094 0.000 0.989 372 E CA 1.955 58.442 56.400 0.145 0.000 0.800 372 E CB -1.348 28.542 29.700 0.317 0.000 0.746 372 E HN 0.666 nan 8.360 nan 0.000 0.452 373 K N 0.546 120.991 120.400 0.075 0.000 2.476 373 K HA 0.219 4.538 4.320 -0.001 0.000 0.196 373 K C 0.895 177.517 176.600 0.037 0.000 1.025 373 K CA 0.565 56.883 56.287 0.052 0.000 1.138 373 K CB -0.844 31.684 32.500 0.048 0.000 0.860 373 K HN 0.486 nan 8.250 nan 0.000 0.515 374 K N -0.290 120.129 120.400 0.032 0.000 3.148 374 K HA -0.167 4.153 4.320 -0.001 0.000 0.267 374 K C 0.310 176.919 176.600 0.015 0.000 0.996 374 K CA 0.829 57.127 56.287 0.018 0.000 0.737 374 K CB -1.977 30.533 32.500 0.017 0.000 1.308 374 K HN 0.491 nan 8.250 nan 0.000 0.470 375 L N -0.241 120.994 121.223 0.019 0.000 2.766 375 L HA 0.216 4.555 4.340 -0.001 0.000 0.242 375 L C 0.606 177.479 176.870 0.005 0.000 1.136 375 L CA -0.375 54.481 54.840 0.028 0.000 0.933 375 L CB 0.249 42.342 42.059 0.057 0.000 1.241 375 L HN 0.207 nan 8.230 nan 0.000 0.522 376 L N 3.420 124.626 121.223 -0.028 0.000 2.410 376 L HA 0.205 4.545 4.340 -0.001 0.000 0.273 376 L C -1.621 175.145 176.870 -0.173 0.000 1.144 376 L CA -1.424 53.360 54.840 -0.094 0.000 0.863 376 L CB 0.330 42.344 42.059 -0.075 0.000 1.140 376 L HN -0.076 nan 8.230 nan 0.000 0.463 377 P HA 0.146 nan 4.420 nan 0.000 0.276 377 P C -0.976 176.150 177.300 -0.290 0.000 1.252 377 P CA -0.554 62.341 63.100 -0.342 0.000 0.802 377 P CB 0.958 32.291 31.700 -0.612 0.000 1.035 378 E N 1.388 121.459 120.200 -0.214 0.000 2.046 378 E HA 0.352 4.702 4.350 -0.001 0.000 0.279 378 E C -0.299 176.116 176.600 -0.307 0.000 0.989 378 E CA -0.347 55.917 56.400 -0.226 0.000 0.798 378 E CB 0.619 30.254 29.700 -0.108 0.000 1.086 378 E HN 0.398 nan 8.360 nan 0.000 0.399 379 L N 3.331 124.304 121.223 -0.418 0.000 2.331 379 L HA 0.468 4.808 4.340 -0.001 0.000 0.275 379 L C 0.029 176.567 176.870 -0.552 0.000 1.022 379 L CA -0.719 53.911 54.840 -0.350 0.000 0.812 379 L CB 1.297 43.220 42.059 -0.226 0.000 1.257 379 L HN 0.383 nan 8.230 nan 0.000 0.435 380 H N -0.026 119.037 119.070 -0.012 0.000 2.865 380 H HA 0.165 4.721 4.556 -0.001 0.000 0.362 380 H C -1.100 174.257 175.328 0.048 0.000 1.114 380 H CA -0.898 55.158 56.048 0.014 0.000 1.208 380 H CB 1.864 31.622 29.762 -0.008 0.000 1.727 380 H HN 0.554 nan 8.280 nan 0.000 0.534 381 H N 2.442 121.571 119.070 0.100 0.000 3.107 381 H HA 0.214 4.770 4.556 -0.001 0.000 0.301 381 H C -0.952 174.401 175.328 0.042 0.000 0.981 381 H CA 0.376 56.455 56.048 0.051 0.000 1.443 381 H CB -0.064 29.719 29.762 0.035 0.000 1.479 381 H HN 0.203 nan 8.280 nan 0.000 0.564 382 V N 6.617 126.332 119.914 -0.332 0.000 2.709 382 V HA 0.373 4.493 4.120 -0.001 0.000 0.308 382 V C -0.521 175.346 176.094 -0.379 0.000 1.062 382 V CA -0.846 61.274 62.300 -0.299 0.000 0.901 382 V CB 1.997 33.755 31.823 -0.108 0.000 1.003 382 V HN 0.606 nan 8.190 nan 0.000 0.425 383 V N 2.501 122.222 119.914 -0.321 0.000 2.864 383 V HA 0.442 4.562 4.120 -0.001 0.000 0.314 383 V C 0.437 176.462 176.094 -0.114 0.000 1.073 383 V CA -0.447 61.735 62.300 -0.197 0.000 0.956 383 V CB 2.205 33.916 31.823 -0.187 0.000 1.023 383 V HN 0.908 nan 8.190 nan 0.000 0.435 384 D N 0.704 121.064 120.400 -0.065 0.000 2.137 384 D HA 0.030 4.670 4.640 -0.001 0.000 0.202 384 D C -0.155 176.126 176.300 -0.032 0.000 0.970 384 D CA 1.218 55.194 54.000 -0.040 0.000 0.837 384 D CB 0.403 41.191 40.800 -0.020 0.000 0.981 384 D HN 0.571 nan 8.370 nan 0.000 0.475 385 D N 0.006 120.388 120.400 -0.030 0.000 2.738 385 D HA 0.357 4.996 4.640 -0.001 0.000 0.237 385 D C -0.889 175.392 176.300 -0.031 0.000 1.123 385 D CA -0.596 53.393 54.000 -0.019 0.000 0.856 385 D CB 2.659 43.456 40.800 -0.004 0.000 1.552 385 D HN -0.130 nan 8.370 nan 0.000 0.480 386 L N 2.174 123.379 121.223 -0.030 0.000 2.318 386 L HA 0.378 4.718 4.340 -0.001 0.000 0.277 386 L C -1.226 175.619 176.870 -0.042 0.000 1.008 386 L CA -0.670 54.146 54.840 -0.040 0.000 0.846 386 L CB 1.445 43.473 42.059 -0.053 0.000 1.220 386 L HN 0.148 nan 8.230 nan 0.000 0.423 387 V N 6.484 126.369 119.914 -0.048 0.000 2.614 387 V HA 0.279 4.398 4.120 -0.001 0.000 0.291 387 V C 0.405 176.447 176.094 -0.087 0.000 1.049 387 V CA 0.074 62.343 62.300 -0.052 0.000 1.038 387 V CB 0.976 32.772 31.823 -0.045 0.000 0.980 387 V HN 0.583 nan 8.190 nan 0.000 0.481 388 I N 6.728 127.245 120.570 -0.088 0.000 2.411 388 I HA 0.353 4.522 4.170 -0.001 0.000 0.284 388 I C -2.576 173.502 176.117 -0.066 0.000 1.012 388 I CA -2.060 59.166 61.300 -0.124 0.000 1.119 388 I CB 2.138 40.000 38.000 -0.230 0.000 1.261 388 I HN 0.426 nan 8.210 nan 0.000 0.448 389 P HA 0.076 nan 4.420 nan 0.000 0.276 389 P C 0.514 177.816 177.300 0.004 0.000 1.235 389 P CA -0.106 62.977 63.100 -0.028 0.000 0.772 389 P CB 0.581 32.248 31.700 -0.055 0.000 0.871 390 F N 3.041 122.947 119.950 -0.072 0.000 2.161 390 F HA -0.196 4.331 4.527 0.000 0.000 0.300 390 F C 0.716 176.487 175.800 -0.050 0.000 1.089 390 F CA 1.870 59.840 58.000 -0.051 0.000 1.282 390 F CB 0.230 39.208 39.000 -0.037 0.000 1.010 390 F HN 0.357 nan 8.300 nan 0.000 0.485 391 D N -2.758 117.675 120.400 0.056 0.000 2.759 391 D HA 0.099 4.738 4.640 -0.001 0.000 0.321 391 D C 0.394 176.688 176.300 -0.011 0.000 1.267 391 D CA -0.493 53.489 54.000 -0.031 0.000 0.933 391 D CB -0.018 40.798 40.800 0.027 0.000 1.431 391 D HN -0.205 nan 8.370 nan 0.000 0.504 392 E N -0.588 119.599 120.200 -0.020 0.000 2.347 392 E HA -0.061 4.288 4.350 -0.001 0.000 0.196 392 E C 1.644 178.240 176.600 -0.006 0.000 1.008 392 E CA 1.553 57.941 56.400 -0.020 0.000 0.852 392 E CB -0.415 29.272 29.700 -0.021 0.000 0.783 392 E HN 0.699 nan 8.360 nan 0.000 0.505 393 T N -1.858 112.700 114.554 0.007 0.000 3.055 393 T HA -0.015 4.335 4.350 -0.001 0.000 0.265 393 T C 1.551 176.258 174.700 0.012 0.000 1.111 393 T CA 0.372 62.479 62.100 0.012 0.000 1.118 393 T CB 0.030 68.906 68.868 0.014 0.000 0.909 393 T HN -0.073 nan 8.240 nan 0.000 0.501 394 M N 0.545 120.139 119.600 -0.010 0.000 2.495 394 M HA 0.367 4.847 4.480 -0.001 0.000 0.237 394 M C 2.089 178.379 176.300 -0.016 0.000 1.131 394 M CA 0.094 55.362 55.300 -0.053 0.000 1.032 394 M CB -0.732 31.814 32.600 -0.090 0.000 1.513 394 M HN 0.359 nan 8.290 nan 0.000 0.488 395 R N 1.612 122.099 120.500 -0.022 0.000 2.080 395 R HA -0.139 4.200 4.340 -0.001 0.000 0.236 395 R C -0.874 175.370 176.300 -0.095 0.000 1.137 395 R CA 1.874 57.941 56.100 -0.056 0.000 0.943 395 R CB -1.199 29.072 30.300 -0.047 0.000 0.846 395 R HN 0.113 nan 8.270 nan 0.000 0.431 396 P HA -0.198 nan 4.420 nan 0.000 0.216 396 P C 0.534 177.616 177.300 -0.363 0.000 1.154 396 P CA 1.590 64.533 63.100 -0.263 0.000 0.865 396 P CB -0.196 31.272 31.700 -0.387 0.000 0.789 397 H N -1.330 117.524 119.070 -0.359 0.000 2.372 397 H HA 0.132 4.688 4.556 -0.001 0.000 0.301 397 H C 1.995 177.103 175.328 -0.366 0.000 1.065 397 H CA 1.121 56.796 56.048 -0.621 0.000 1.364 397 H CB -0.686 28.190 29.762 -1.476 0.000 1.406 397 H HN 0.069 nan 8.280 nan 0.000 0.521 398 A N 1.991 124.729 122.820 -0.137 0.000 1.873 398 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 398 A C 2.636 180.191 177.584 -0.048 0.000 1.193 398 A CA 1.397 53.394 52.037 -0.067 0.000 0.629 398 A CB -1.114 17.842 19.000 -0.073 0.000 0.826 398 A HN 0.250 nan 8.150 nan 0.000 0.447 399 L N 0.447 121.627 121.223 -0.072 0.000 2.013 399 L HA -0.280 4.059 4.340 -0.001 0.000 0.212 399 L C 3.100 179.959 176.870 -0.018 0.000 1.073 399 L CA 1.932 56.741 54.840 -0.051 0.000 0.753 399 L CB -0.557 41.465 42.059 -0.061 0.000 0.890 399 L HN 0.674 nan 8.230 nan 0.000 0.432 400 S N -0.229 115.462 115.700 -0.015 0.000 2.383 400 S HA -0.197 4.272 4.470 -0.001 0.000 0.229 400 S C 1.887 176.541 174.600 0.091 0.000 1.030 400 S CA 1.276 59.506 58.200 0.049 0.000 1.002 400 S CB -0.729 62.534 63.200 0.105 0.000 0.829 400 S HN 0.393 nan 8.310 nan 0.000 0.467 401 I N 0.694 121.330 120.570 0.110 0.000 2.353 401 I HA -0.071 4.098 4.170 -0.001 0.000 0.248 401 I C 2.446 178.599 176.117 0.060 0.000 1.119 401 I CA 0.586 61.956 61.300 0.116 0.000 1.417 401 I CB -0.354 37.734 38.000 0.147 0.000 1.078 401 I HN 0.253 nan 8.210 nan 0.000 0.421 402 L N 1.206 122.447 121.223 0.030 0.000 1.963 402 L HA -0.290 4.050 4.340 -0.001 0.000 0.220 402 L C 2.658 179.541 176.870 0.022 0.000 1.076 402 L CA 2.039 56.886 54.840 0.012 0.000 0.772 402 L CB -0.688 41.363 42.059 -0.012 0.000 0.892 402 L HN 0.124 nan 8.230 nan 0.000 0.435 403 R N -0.342 120.173 120.500 0.025 0.000 2.122 403 R HA -0.212 4.128 4.340 -0.001 0.000 0.236 403 R C 2.460 178.779 176.300 0.031 0.000 1.129 403 R CA 2.157 58.274 56.100 0.028 0.000 0.925 403 R CB -0.610 29.707 30.300 0.028 0.000 0.850 403 R HN 0.318 nan 8.270 nan 0.000 0.431 404 R N -0.138 120.386 120.500 0.040 0.000 2.113 404 R HA -0.186 4.154 4.340 -0.001 0.000 0.244 404 R C 2.388 178.706 176.300 0.031 0.000 1.142 404 R CA 2.251 58.374 56.100 0.039 0.000 0.953 404 R CB -0.654 29.677 30.300 0.051 0.000 0.860 404 R HN 0.311 nan 8.270 nan 0.000 0.438 405 L N -0.310 120.932 121.223 0.032 0.000 2.046 405 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 405 L C 2.641 179.524 176.870 0.021 0.000 1.077 405 L CA 1.493 56.348 54.840 0.025 0.000 0.747 405 L CB -0.359 41.714 42.059 0.023 0.000 0.896 405 L HN 0.174 nan 8.230 nan 0.000 0.432 406 R N -0.228 120.285 120.500 0.022 0.000 2.075 406 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 406 R C 1.960 178.272 176.300 0.020 0.000 1.126 406 R CA 1.365 57.478 56.100 0.022 0.000 0.963 406 R CB -0.339 29.976 30.300 0.025 0.000 0.858 406 R HN 0.291 nan 8.270 nan 0.000 0.435 407 D N 0.750 121.163 120.400 0.021 0.000 2.158 407 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 407 D C 1.419 177.728 176.300 0.016 0.000 0.995 407 D CA 1.559 55.570 54.000 0.019 0.000 0.846 407 D CB -0.153 40.659 40.800 0.020 0.000 0.941 407 D HN 0.268 nan 8.370 nan 0.000 0.456 408 A N -0.781 122.049 122.820 0.016 0.000 2.252 408 A HA 0.406 4.726 4.320 -0.001 0.000 0.207 408 A C 1.803 179.394 177.584 0.012 0.000 1.194 408 A CA 1.199 53.245 52.037 0.014 0.000 0.809 408 A CB -0.266 18.743 19.000 0.014 0.000 0.814 408 A HN 0.284 nan 8.150 nan 0.000 0.482 409 G N -0.923 107.885 108.800 0.013 0.000 2.217 409 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.246 409 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.246 409 G C 0.451 175.358 174.900 0.011 0.000 0.990 409 G CA 0.171 45.278 45.100 0.012 0.000 0.627 409 G HN 0.623 nan 8.290 nan 0.000 0.522 410 R N 1.042 121.549 120.500 0.011 0.000 2.641 410 R HA 0.487 4.826 4.340 -0.001 0.000 0.269 410 R C 0.731 177.037 176.300 0.010 0.000 1.074 410 R CA 0.538 56.643 56.100 0.008 0.000 1.133 410 R CB 0.623 30.928 30.300 0.008 0.000 1.029 410 R HN 0.488 nan 8.270 nan 0.000 0.488 411 S N 0.545 116.248 115.700 0.005 0.000 2.452 411 S HA 0.627 5.096 4.470 -0.001 0.000 0.284 411 S C -0.416 174.185 174.600 0.001 0.000 1.171 411 S CA -0.896 57.309 58.200 0.008 0.000 1.064 411 S CB 1.754 64.956 63.200 0.004 0.000 0.967 411 S HN 0.671 nan 8.310 nan 0.000 0.484 412 A N 2.207 125.035 122.820 0.012 0.000 2.413 412 A HA 0.858 5.178 4.320 -0.001 0.000 0.307 412 A C -0.847 176.746 177.584 0.015 0.000 1.087 412 A CA -0.621 51.419 52.037 0.005 0.000 0.750 412 A CB 1.727 20.730 19.000 0.006 0.000 1.296 412 A HN 0.778 nan 8.150 nan 0.000 0.423 413 D N -0.399 119.999 120.400 -0.002 0.000 2.636 413 D HA 0.706 5.346 4.640 -0.001 0.000 0.275 413 D C -1.346 174.910 176.300 -0.074 0.000 1.130 413 D CA -0.161 53.840 54.000 0.001 0.000 1.031 413 D CB 1.840 42.676 40.800 0.060 0.000 1.451 413 D HN 0.531 nan 8.370 nan 0.000 0.505 414 I N 0.519 120.967 120.570 -0.203 0.000 2.802 414 I HA 0.343 4.513 4.170 -0.001 0.000 0.298 414 I C -0.992 174.838 176.117 -0.480 0.000 1.176 414 I CA -0.924 60.175 61.300 -0.335 0.000 1.025 414 I CB 2.055 39.807 38.000 -0.412 0.000 1.243 414 I HN 0.121 nan 8.210 nan 0.000 0.424 415 V N 7.320 127.054 119.914 -0.300 0.000 2.446 415 V HA 0.028 4.147 4.120 -0.001 0.000 0.276 415 V C 0.498 176.392 176.094 -0.333 0.000 1.030 415 V CA 0.573 62.712 62.300 -0.268 0.000 1.033 415 V CB 0.412 32.132 31.823 -0.171 0.000 0.993 415 V HN 0.650 nan 8.190 nan 0.000 0.477 416 F N 1.798 121.679 119.950 -0.114 0.000 2.123 416 F HA 0.066 4.593 4.527 -0.001 0.000 0.289 416 F C 1.320 177.067 175.800 -0.087 0.000 1.099 416 F CA 0.694 58.644 58.000 -0.084 0.000 1.234 416 F CB -0.084 38.869 39.000 -0.079 0.000 1.034 416 F HN 0.474 nan 8.300 nan 0.000 0.479 417 D N -0.601 119.843 120.400 0.073 0.000 2.451 417 D HA 0.379 5.018 4.640 -0.001 0.000 0.259 417 D C 0.189 176.463 176.300 -0.042 0.000 1.201 417 D CA -0.302 53.702 54.000 0.005 0.000 1.028 417 D CB 0.293 41.083 40.800 -0.017 0.000 1.095 417 D HN 0.031 nan 8.370 nan 0.000 0.539 418 K N 0.895 121.268 120.400 -0.045 0.000 2.383 418 K HA 0.230 4.550 4.320 -0.001 0.000 0.286 418 K C -0.146 176.408 176.600 -0.077 0.000 1.051 418 K CA -0.163 56.086 56.287 -0.063 0.000 0.974 418 K CB -0.070 32.398 32.500 -0.053 0.000 0.968 418 K HN 0.224 nan 8.250 nan 0.000 0.475 419 K N 0.947 121.288 120.400 -0.098 0.000 2.443 419 K HA 0.658 4.977 4.320 -0.001 0.000 0.251 419 K C -0.080 176.450 176.600 -0.116 0.000 0.972 419 K CA -0.827 55.400 56.287 -0.100 0.000 0.833 419 K CB 1.703 34.136 32.500 -0.112 0.000 1.317 419 K HN 0.662 nan 8.250 nan 0.000 0.441 420 K N 0.625 120.969 120.400 -0.094 0.000 2.154 420 K HA 0.295 4.615 4.320 -0.001 0.000 0.264 420 K C 1.358 177.906 176.600 -0.087 0.000 1.008 420 K CA 0.112 56.340 56.287 -0.099 0.000 0.937 420 K CB -0.109 32.356 32.500 -0.057 0.000 1.002 420 K HN 0.483 nan 8.250 nan 0.000 0.469 421 V N 0.211 120.070 119.914 -0.092 0.000 2.282 421 V HA -0.250 3.870 4.120 -0.001 0.000 0.249 421 V C 2.327 178.491 176.094 0.115 0.000 1.057 421 V CA 2.462 64.737 62.300 -0.042 0.000 1.032 421 V CB -1.508 30.361 31.823 0.077 0.000 0.645 421 V HN 1.042 nan 8.190 nan 0.000 0.447 422 V N -0.950 119.063 119.914 0.164 0.000 2.626 422 V HA -0.228 3.892 4.120 -0.001 0.000 0.252 422 V C 2.437 178.623 176.094 0.153 0.000 1.067 422 V CA 2.341 64.774 62.300 0.221 0.000 1.081 422 V CB -0.647 31.250 31.823 0.124 0.000 0.686 422 V HN 0.654 nan 8.190 nan 0.000 0.468 423 Q N 0.138 119.979 119.800 0.070 0.000 2.123 423 Q HA -0.026 4.314 4.340 -0.001 0.000 0.199 423 Q C 2.282 178.313 176.000 0.051 0.000 0.966 423 Q CA 1.611 57.442 55.803 0.047 0.000 0.845 423 Q CB -0.281 28.458 28.738 0.001 0.000 0.907 423 Q HN 0.769 nan 8.270 nan 0.000 0.439 424 A N 0.075 122.885 122.820 -0.017 0.000 1.898 424 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 424 A C 1.656 179.223 177.584 -0.028 0.000 1.181 424 A CA 1.051 53.050 52.037 -0.063 0.000 0.620 424 A CB -0.834 18.021 19.000 -0.241 0.000 0.819 424 A HN 0.443 nan 8.150 nan 0.000 0.442 425 F N 0.714 120.698 119.950 0.058 0.000 2.269 425 F HA -0.154 4.372 4.527 -0.001 0.000 0.301 425 F C 2.146 177.970 175.800 0.040 0.000 1.082 425 F CA 1.404 59.428 58.000 0.040 0.000 1.360 425 F CB -0.687 38.327 39.000 0.023 0.000 1.041 425 F HN 0.219 nan 8.300 nan 0.000 0.512 426 N N -0.818 118.013 118.700 0.218 0.000 2.084 426 N HA -0.243 4.497 4.740 -0.001 0.000 0.190 426 N C 1.786 177.385 175.510 0.149 0.000 1.030 426 N CA 1.278 54.419 53.050 0.151 0.000 0.849 426 N CB -0.775 37.788 38.487 0.127 0.000 1.012 426 N HN 0.280 nan 8.380 nan 0.000 0.423 427 Y N 1.133 121.454 120.300 0.034 0.000 2.274 427 Y HA -0.041 4.509 4.550 -0.000 0.000 0.290 427 Y C 2.103 178.017 175.900 0.024 0.000 1.145 427 Y CA 1.228 59.342 58.100 0.024 0.000 1.203 427 Y CB -0.584 37.879 38.460 0.005 0.000 0.984 427 Y HN 0.083 nan 8.280 nan 0.000 0.533 428 A N -0.037 122.753 122.820 -0.049 0.000 1.858 428 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 428 A C 2.220 179.745 177.584 -0.098 0.000 1.190 428 A CA 1.980 53.952 52.037 -0.108 0.000 0.617 428 A CB -1.112 17.905 19.000 0.028 0.000 0.827 428 A HN 0.597 nan 8.150 nan 0.000 0.443 429 D N -0.198 120.193 120.400 -0.016 0.000 2.117 429 D HA -0.145 4.495 4.640 -0.001 0.000 0.198 429 D C 2.060 178.324 176.300 -0.061 0.000 0.982 429 D CA 1.651 55.635 54.000 -0.027 0.000 0.828 429 D CB -0.084 40.723 40.800 0.011 0.000 0.967 429 D HN 0.349 nan 8.370 nan 0.000 0.464 430 R N 0.422 120.892 120.500 -0.049 0.000 2.346 430 R HA 0.068 4.407 4.340 -0.001 0.000 0.199 430 R C 1.958 178.212 176.300 -0.076 0.000 1.015 430 R CA 1.312 57.392 56.100 -0.033 0.000 1.058 430 R CB -1.226 29.100 30.300 0.044 0.000 0.921 430 R HN 0.606 nan 8.270 nan 0.000 0.475 431 I N -7.619 112.854 120.570 -0.162 0.000 4.620 431 I HA 0.612 4.782 4.170 -0.001 0.000 0.347 431 I C 0.969 176.978 176.117 -0.179 0.000 1.302 431 I CA 0.514 61.728 61.300 -0.142 0.000 1.277 431 I CB 1.208 39.024 38.000 -0.307 0.000 1.566 431 I HN 0.140 nan 8.210 nan 0.000 0.547 432 G N 0.878 109.571 108.800 -0.178 0.000 3.514 432 G HA2 0.299 4.258 3.960 -0.001 0.000 0.197 432 G HA3 0.299 4.258 3.960 -0.001 0.000 0.197 432 G C 0.975 175.790 174.900 -0.143 0.000 1.098 432 G CA 0.568 45.554 45.100 -0.189 0.000 0.884 432 G HN 1.425 nan 8.290 nan 0.000 0.433 433 A N -0.906 121.834 122.820 -0.134 0.000 5.022 433 A HA -0.067 4.253 4.320 -0.001 0.000 0.312 433 A C 1.877 179.426 177.584 -0.058 0.000 1.965 433 A CA 3.184 55.174 52.037 -0.078 0.000 0.712 433 A CB -1.617 17.352 19.000 -0.052 0.000 1.305 433 A HN 2.219 nan 8.150 nan 0.000 0.364 434 L N -2.611 118.585 121.223 -0.044 0.000 3.459 434 L HA -0.259 4.080 4.340 -0.001 0.000 0.341 434 L C 0.906 177.773 176.870 -0.005 0.000 4.327 434 L CA 3.414 58.238 54.840 -0.027 0.000 0.827 434 L CB -0.593 41.446 42.059 -0.034 0.000 3.452 434 L HN 1.343 nan 8.230 nan 0.000 0.712 435 R N -1.086 119.416 120.500 0.003 0.000 2.535 435 R HA 0.670 5.009 4.340 -0.001 0.000 0.274 435 R C -1.380 174.948 176.300 0.048 0.000 1.090 435 R CA 0.131 56.249 56.100 0.029 0.000 0.930 435 R CB 1.584 31.898 30.300 0.022 0.000 1.223 435 R HN 0.215 nan 8.270 nan 0.000 0.441 436 A N 3.768 126.651 122.820 0.104 0.000 2.258 436 A HA 0.478 4.797 4.320 -0.001 0.000 0.316 436 A C -0.794 176.858 177.584 0.113 0.000 1.279 436 A CA -0.539 51.575 52.037 0.128 0.000 0.876 436 A CB 1.309 20.511 19.000 0.336 0.000 1.170 436 A HN 0.389 nan 8.150 nan 0.000 0.520 437 V N 5.111 125.053 119.914 0.047 0.000 2.288 437 V HA 0.204 4.323 4.120 -0.001 0.000 0.266 437 V C 0.152 176.270 176.094 0.040 0.000 1.048 437 V CA -0.206 62.126 62.300 0.054 0.000 0.842 437 V CB 0.655 32.502 31.823 0.041 0.000 1.064 437 V HN 0.826 nan 8.190 nan 0.000 0.472 438 L N 5.563 126.834 121.223 0.080 0.000 2.349 438 L HA 0.507 4.846 4.340 -0.001 0.000 0.275 438 L C -0.503 176.429 176.870 0.103 0.000 1.115 438 L CA -0.206 54.684 54.840 0.083 0.000 0.820 438 L CB 1.609 43.764 42.059 0.160 0.000 1.135 438 L HN 0.376 nan 8.230 nan 0.000 0.445 439 V N 5.334 125.306 119.914 0.097 0.000 2.289 439 V HA 0.492 4.612 4.120 -0.001 0.000 0.272 439 V C 0.187 176.332 176.094 0.084 0.000 1.026 439 V CA -0.457 61.902 62.300 0.098 0.000 0.807 439 V CB 0.952 32.804 31.823 0.047 0.000 1.044 439 V HN 0.832 nan 8.190 nan 0.000 0.443 440 A N 6.771 129.626 122.820 0.058 0.000 2.340 440 A HA 0.908 5.227 4.320 -0.001 0.000 0.331 440 A C -1.540 175.988 177.584 -0.094 0.000 1.140 440 A CA -1.748 50.231 52.037 -0.096 0.000 0.801 440 A CB 1.644 20.500 19.000 -0.240 0.000 1.234 440 A HN 0.488 nan 8.150 nan 0.000 0.469 441 P HA -0.137 nan 4.420 nan 0.000 0.215 441 P C 0.428 177.702 177.300 -0.044 0.000 1.157 441 P CA 1.331 64.369 63.100 -0.103 0.000 0.859 441 P CB 0.136 31.747 31.700 -0.147 0.000 0.786 442 D N 0.117 120.445 120.400 -0.119 0.000 2.154 442 D HA -0.202 4.438 4.640 -0.001 0.000 0.190 442 D C 1.928 178.211 176.300 -0.029 0.000 1.003 442 D CA 1.519 55.472 54.000 -0.078 0.000 0.849 442 D CB -0.478 40.255 40.800 -0.112 0.000 0.942 442 D HN 0.233 nan 8.370 nan 0.000 0.446 443 E N -0.530 119.662 120.200 -0.014 0.000 2.076 443 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 443 E C 1.852 178.483 176.600 0.052 0.000 0.979 443 E CA 0.307 56.717 56.400 0.015 0.000 0.807 443 E CB -0.361 29.357 29.700 0.029 0.000 0.761 443 E HN 0.417 nan 8.360 nan 0.000 0.454 444 W N 1.545 122.792 121.300 -0.088 0.000 2.363 444 W HA -0.186 4.474 4.660 -0.000 0.000 0.296 444 W C 2.000 178.476 176.519 -0.072 0.000 1.212 444 W CA 1.826 59.121 57.345 -0.083 0.000 1.260 444 W CB -0.235 29.139 29.460 -0.144 0.000 1.131 444 W HN 0.152 nan 8.180 nan 0.000 0.530 445 A N 1.234 124.100 122.820 0.077 0.000 1.917 445 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 445 A C 2.040 179.570 177.584 -0.089 0.000 1.182 445 A CA 3.118 55.154 52.037 -0.001 0.000 0.633 445 A CB -1.375 17.634 19.000 0.016 0.000 0.819 445 A HN 0.301 nan 8.150 nan 0.000 0.448 446 R N -0.527 119.921 120.500 -0.086 0.000 2.363 446 R HA 0.412 4.751 4.340 -0.001 0.000 0.236 446 R C 1.523 177.736 176.300 -0.145 0.000 0.966 446 R CA 1.142 57.185 56.100 -0.095 0.000 1.100 446 R CB -1.812 28.451 30.300 -0.061 0.000 1.125 446 R HN 2.047 nan 8.270 nan 0.000 0.514 447 G N -2.090 106.559 108.800 -0.252 0.000 2.246 447 G HA2 0.138 4.097 3.960 -0.001 0.000 0.273 447 G HA3 0.138 4.097 3.960 -0.001 0.000 0.273 447 G C 0.079 174.836 174.900 -0.238 0.000 1.055 447 G CA 1.042 45.944 45.100 -0.329 0.000 0.851 447 G HN 1.499 nan 8.290 nan 0.000 0.500 448 E N -1.985 118.110 120.200 -0.175 0.000 2.429 448 E HA 1.007 5.356 4.350 -0.001 0.000 0.276 448 E C 0.014 176.632 176.600 0.030 0.000 0.953 448 E CA -0.188 56.173 56.400 -0.064 0.000 0.787 448 E CB 2.355 32.032 29.700 -0.039 0.000 1.307 448 E HN 1.887 nan 8.360 nan 0.000 0.458 449 V N -2.420 117.528 119.914 0.057 0.000 3.160 449 V HA 0.878 4.998 4.120 -0.001 0.000 0.310 449 V C -0.218 175.922 176.094 0.077 0.000 1.181 449 V CA -1.226 61.138 62.300 0.107 0.000 1.047 449 V CB 1.835 33.739 31.823 0.136 0.000 1.068 449 V HN 0.873 nan 8.190 nan 0.000 0.441 450 R N 0.124 120.680 120.500 0.092 0.000 2.474 450 R HA 0.854 5.194 4.340 -0.001 0.000 0.295 450 R C -1.582 174.777 176.300 0.099 0.000 0.980 450 R CA -0.529 55.626 56.100 0.091 0.000 0.934 450 R CB 1.959 32.327 30.300 0.112 0.000 1.101 450 R HN 0.699 nan 8.270 nan 0.000 0.469 451 V N 4.410 124.377 119.914 0.088 0.000 2.501 451 V HA 0.240 4.359 4.120 -0.001 0.000 0.277 451 V C -1.016 175.126 176.094 0.079 0.000 1.004 451 V CA -0.721 61.628 62.300 0.083 0.000 0.862 451 V CB 1.509 33.365 31.823 0.056 0.000 1.035 451 V HN 0.706 nan 8.190 nan 0.000 0.448 452 K N 5.312 125.781 120.400 0.116 0.000 2.263 452 K HA 0.603 4.923 4.320 -0.001 0.000 0.272 452 K C -0.370 176.273 176.600 0.071 0.000 1.033 452 K CA -0.593 55.743 56.287 0.082 0.000 0.884 452 K CB 1.371 33.922 32.500 0.084 0.000 1.107 452 K HN 0.434 nan 8.250 nan 0.000 0.460 453 M N 3.650 123.269 119.600 0.031 0.000 2.211 453 M HA 0.136 4.616 4.480 -0.001 0.000 0.356 453 M C -0.073 176.230 176.300 0.005 0.000 1.216 453 M CA -0.658 54.654 55.300 0.020 0.000 1.134 453 M CB 0.507 33.111 32.600 0.007 0.000 1.564 453 M HN 0.333 nan 8.290 nan 0.000 0.463 454 L N 3.348 124.575 121.223 0.007 0.000 3.029 454 L HA 0.258 4.598 4.340 -0.001 0.000 0.231 454 L C 1.227 178.086 176.870 -0.018 0.000 1.327 454 L CA 0.050 54.885 54.840 -0.007 0.000 1.166 454 L CB -1.350 40.712 42.059 0.005 0.000 1.532 454 L HN 0.815 nan 8.230 nan 0.000 0.473 469 I N -0.903 119.687 120.570 0.033 0.000 2.715 469 I HA 0.681 4.850 4.170 -0.001 0.000 0.288 469 I C -0.567 175.567 176.117 0.028 0.000 1.371 469 I CA -0.986 60.328 61.300 0.023 0.000 1.056 469 I CB 1.195 39.206 38.000 0.019 0.000 1.339 469 I HN 0.868 nan 8.210 nan 0.000 0.425 470 V N 5.750 125.674 119.914 0.018 0.000 2.546 470 V HA 0.823 4.943 4.120 -0.001 0.000 0.284 470 V C 0.195 176.294 176.094 0.008 0.000 1.050 470 V CA -0.415 61.894 62.300 0.015 0.000 0.981 470 V CB 0.982 32.808 31.823 0.005 0.000 0.990 470 V HN 0.741 nan 8.190 nan 0.000 0.474 471 L N 5.204 126.433 121.223 0.009 0.000 2.465 471 L HA 0.429 4.768 4.340 -0.001 0.000 0.257 471 L C -2.029 174.834 176.870 -0.010 0.000 0.988 471 L CA -1.535 53.306 54.840 0.002 0.000 0.827 471 L CB 2.439 44.505 42.059 0.012 0.000 1.397 471 L HN 0.302 nan 8.230 nan 0.000 0.410 472 P HA -0.083 nan 4.420 nan 0.000 0.215 472 P C 1.201 178.478 177.300 -0.038 0.000 1.157 472 P CA 1.179 64.252 63.100 -0.045 0.000 0.863 472 P CB 0.442 32.116 31.700 -0.044 0.000 0.787 473 V N -2.400 117.506 119.914 -0.013 0.000 3.125 473 V HA 0.342 4.462 4.120 -0.001 0.000 0.249 473 V C 0.972 177.060 176.094 -0.010 0.000 1.113 473 V CA 1.979 64.275 62.300 -0.006 0.000 1.106 473 V CB -0.621 31.206 31.823 0.007 0.000 0.768 473 V HN 0.228 nan 8.190 nan 0.000 0.468 474 D N 0.000 120.393 120.400 -0.011 0.000 6.856 474 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 474 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 474 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 474 D HN 0.000 nan 8.370 nan 0.000 0.683