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 1zr6_1_A DATA FIRST_RESID -4 DATA SEQUENCE EAEFXNSINA cLAAADVEFH EEDSEGWDMD GTAFNLRVDY DPAAIAIPRS DATA SEQUENCE TEDIAAAVQc GLDAGVQISA KGGGHSYGSY GFGGEDGHLM LELDRMYRVS DATA SEQUENCE VDDNNVATIQ GGARLGYTAL ELLDQGNRAL SHGTCPAVGV GGHVLGGGYG DATA SEQUENCE FATHTHGLTL DWLIGATVVL ADASIVHVSE TENADLFWAL RGGGGGFAIV DATA SEQUENCE SEFEFNTFEA PEIITTYQVT TTWNRKQHVA GLKALQDWAQ NTMPRELSMR DATA SEQUENCE LEINANALNW EGNFFGNAKD LKKILQPIMK KAGGKSTISK LVETDWYGQI DATA SEQUENCE NTYLYGADLN ITYNYDVHEY FYANSLTAPR LSDEAIQAFV DYKFDNSSVR DATA SEQUENCE PGRGWWIQWD FHGGKNSALA AVSNDETAYA HRDQLWLWQF YDSIYDYENN DATA SEQUENCE TSPYPESGFE FMQGFVATIE DTLPEDRKGK YFNYADTTLT KEEAQKLYWR DATA SEQUENCE GNLEKLQAIK AKYDPEDVFG NVVSVEPIAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 E HA 0.000 nan 4.350 nan 0.000 0.291 -4 E C 0.000 176.799 176.600 0.332 0.000 1.382 -4 E CA 0.000 56.560 56.400 0.268 0.000 0.976 -4 E CB 0.000 29.781 29.700 0.135 0.000 0.812 -3 A N 0.426 123.341 122.820 0.157 0.000 2.797 -3 A HA 0.258 4.718 4.320 0.232 0.000 0.287 -3 A C -0.028 177.553 177.584 -0.005 0.000 1.369 -3 A CA -0.117 51.925 52.037 0.008 0.000 0.968 -3 A CB -1.157 17.767 19.000 -0.127 0.000 1.069 -3 A HN 0.410 nan 8.150 nan 0.000 0.571 -2 E N 0.121 120.348 120.200 0.046 0.000 2.452 -2 E HA 0.294 4.783 4.350 0.232 0.000 0.261 -2 E C -0.611 176.033 176.600 0.074 0.000 0.987 -2 E CA -0.531 55.839 56.400 -0.050 0.000 0.926 -2 E CB -0.060 29.695 29.700 0.091 0.000 0.934 -2 E HN 0.338 nan 8.360 nan 0.000 0.452 2 S N 2.329 118.017 115.700 -0.019 0.000 2.423 2 S HA -0.032 4.577 4.470 0.232 0.000 0.231 2 S C 1.930 176.495 174.600 -0.059 0.000 1.014 2 S CA 0.564 58.740 58.200 -0.040 0.000 0.965 2 S CB -0.116 63.074 63.200 -0.018 0.000 0.785 2 S HN 0.594 nan 8.310 nan 0.000 0.495 3 I N 2.302 122.845 120.570 -0.046 0.000 2.252 3 I HA -0.141 4.168 4.170 0.232 0.000 0.245 3 I C 2.228 178.248 176.117 -0.162 0.000 1.102 3 I CA 1.006 62.272 61.300 -0.056 0.000 1.385 3 I CB -0.532 37.468 38.000 0.001 0.000 1.064 3 I HN 0.260 nan 8.210 nan 0.000 0.414 4 N N 1.294 119.829 118.700 -0.275 0.000 2.223 4 N HA -0.132 4.747 4.740 0.232 0.000 0.185 4 N C 1.870 177.017 175.510 -0.605 0.000 1.016 4 N CA 1.514 54.126 53.050 -0.731 0.000 0.863 4 N CB -0.370 37.576 38.487 -0.901 0.000 0.983 4 N HN 0.356 nan 8.380 nan 0.000 0.429 5 A N 0.259 122.903 122.820 -0.293 0.000 1.902 5 A HA -0.157 4.302 4.320 0.232 0.000 0.217 5 A C 2.671 180.189 177.584 -0.109 0.000 1.181 5 A CA 1.436 53.377 52.037 -0.160 0.000 0.623 5 A CB -1.199 17.744 19.000 -0.096 0.000 0.818 5 A HN 0.483 nan 8.150 nan 0.000 0.443 6 c N -0.497 118.043 118.600 -0.101 0.000 2.446 6 c HA 0.003 4.712 4.570 0.232 0.000 0.277 6 c C 2.631 176.698 174.090 -0.039 0.000 1.275 6 c CA 1.102 57.399 56.329 -0.053 0.000 1.727 6 c CB -1.567 40.920 42.510 -0.038 0.000 2.010 6 c HN 0.581 nan 8.230 nan 0.000 0.486 7 L N 1.210 122.388 121.223 -0.076 0.000 2.046 7 L HA -0.076 4.403 4.340 0.232 0.000 0.208 7 L C 3.038 179.955 176.870 0.079 0.000 1.077 7 L CA 1.643 56.483 54.840 -0.000 0.000 0.747 7 L CB -0.822 41.236 42.059 -0.001 0.000 0.896 7 L HN 0.436 nan 8.230 nan 0.000 0.432 8 A N 0.154 123.011 122.820 0.062 0.000 1.902 8 A HA -0.182 4.277 4.320 0.232 0.000 0.217 8 A C 2.524 180.165 177.584 0.095 0.000 1.181 8 A CA 1.756 53.903 52.037 0.182 0.000 0.623 8 A CB -0.717 18.400 19.000 0.195 0.000 0.818 8 A HN 0.401 nan 8.150 nan 0.000 0.443 9 A N -0.532 122.315 122.820 0.044 0.000 2.019 9 A HA 0.232 4.692 4.320 0.232 0.000 0.219 9 A C 2.193 179.797 177.584 0.034 0.000 1.164 9 A CA 1.779 53.835 52.037 0.031 0.000 0.644 9 A CB -0.633 18.374 19.000 0.012 0.000 0.805 9 A HN 1.104 nan 8.150 nan 0.000 0.449 10 A N -1.711 121.132 122.820 0.039 0.000 2.275 10 A HA 0.278 4.737 4.320 0.232 0.000 0.212 10 A C 0.783 178.395 177.584 0.045 0.000 1.201 10 A CA 0.850 52.909 52.037 0.037 0.000 0.843 10 A CB -0.218 18.802 19.000 0.034 0.000 0.873 10 A HN 0.491 nan 8.150 nan 0.000 0.492 11 D N -0.748 119.689 120.400 0.061 0.000 2.800 11 D HA -0.130 4.649 4.640 0.232 0.000 0.232 11 D C -0.784 175.554 176.300 0.063 0.000 1.137 11 D CA 0.842 54.878 54.000 0.061 0.000 0.718 11 D CB -1.326 39.496 40.800 0.038 0.000 1.084 11 D HN 0.186 nan 8.370 nan 0.000 0.432 12 V N 1.382 121.352 119.914 0.094 0.000 2.398 12 V HA 0.259 4.518 4.120 0.232 0.000 0.286 12 V C 0.755 176.939 176.094 0.151 0.000 1.026 12 V CA -0.693 61.661 62.300 0.090 0.000 0.868 12 V CB 1.730 33.601 31.823 0.081 0.000 0.982 12 V HN 0.149 nan 8.190 nan 0.000 0.443 13 E N 3.861 124.099 120.200 0.063 0.000 2.415 13 E HA 0.365 4.854 4.350 0.232 0.000 0.262 13 E C -1.091 175.556 176.600 0.078 0.000 1.038 13 E CA -0.128 56.270 56.400 -0.003 0.000 0.921 13 E CB 0.679 30.320 29.700 -0.097 0.000 0.950 13 E HN 0.563 nan 8.360 nan 0.000 0.438 14 F N -0.129 119.796 119.950 -0.042 0.000 2.662 14 F HA 0.433 5.100 4.527 0.232 0.000 0.312 14 F C -1.369 174.460 175.800 0.047 0.000 1.113 14 F CA -1.074 56.908 58.000 -0.031 0.000 0.951 14 F CB 1.002 40.039 39.000 0.062 0.000 1.344 14 F HN 0.355 nan 8.300 nan 0.000 0.462 15 H N 0.492 119.779 119.070 0.361 0.000 2.476 15 H HA 0.318 5.013 4.556 0.232 0.000 0.328 15 H C -0.762 174.917 175.328 0.584 0.000 1.073 15 H CA -0.834 55.417 56.048 0.338 0.000 1.229 15 H CB 1.484 31.461 29.762 0.359 0.000 1.432 15 H HN 0.580 nan 8.280 nan 0.000 0.477 16 E N 2.016 122.526 120.200 0.516 0.000 2.383 16 E HA -0.081 4.408 4.350 0.232 0.000 0.264 16 E C 0.762 177.507 176.600 0.241 0.000 1.050 16 E CA -0.083 56.559 56.400 0.404 0.000 0.896 16 E CB 1.171 31.026 29.700 0.259 0.000 0.982 16 E HN 0.715 nan 8.360 nan 0.000 0.424 17 E N 1.581 121.692 120.200 -0.147 0.000 2.338 17 E HA -0.184 4.305 4.350 0.232 0.000 0.197 17 E C 0.664 176.977 176.600 -0.478 0.000 1.007 17 E CA 1.113 56.990 56.400 -0.870 0.000 0.849 17 E CB 0.224 29.244 29.700 -1.133 0.000 0.774 17 E HN 0.426 nan 8.360 nan 0.000 0.506 18 D N -0.155 120.147 120.400 -0.164 0.000 2.340 18 D HA -0.044 4.736 4.640 0.232 0.000 0.217 18 D C 0.314 176.614 176.300 -0.000 0.000 1.081 18 D CA -0.057 53.892 54.000 -0.085 0.000 0.842 18 D CB -0.041 40.733 40.800 -0.043 0.000 0.934 18 D HN 0.041 nan 8.370 nan 0.000 0.511 19 S N -0.676 115.057 115.700 0.056 0.000 2.687 19 S HA 0.278 4.887 4.470 0.232 0.000 0.283 19 S C 0.935 175.583 174.600 0.079 0.000 1.170 19 S CA -0.742 57.505 58.200 0.077 0.000 1.008 19 S CB 1.991 65.252 63.200 0.101 0.000 1.026 19 S HN 0.020 nan 8.310 nan 0.000 0.541 20 E N 0.961 121.185 120.200 0.041 0.000 2.152 20 E HA -0.007 4.482 4.350 0.232 0.000 0.192 20 E C 2.063 178.649 176.600 -0.023 0.000 0.983 20 E CA 0.831 57.251 56.400 0.034 0.000 0.818 20 E CB -0.609 29.111 29.700 0.034 0.000 0.758 20 E HN 0.888 nan 8.360 nan 0.000 0.467 21 G N 1.290 109.995 108.800 -0.159 0.000 2.422 21 G HA2 -0.255 3.844 3.960 0.232 0.000 0.218 21 G HA3 -0.255 3.844 3.960 0.232 0.000 0.218 21 G C 1.198 175.719 174.900 -0.632 0.000 1.146 21 G CA 0.364 45.104 45.100 -0.599 0.000 0.769 21 G HN 0.320 nan 8.290 nan 0.000 0.547 22 W N 1.740 122.789 121.300 -0.418 0.000 2.381 22 W HA -0.043 4.756 4.660 0.232 0.000 0.301 22 W C 1.718 178.240 176.519 0.005 0.000 1.205 22 W CA 1.460 58.751 57.345 -0.090 0.000 1.285 22 W CB -0.247 29.237 29.460 0.041 0.000 1.133 22 W HN 0.218 nan 8.180 nan 0.000 0.521 23 D N 0.221 120.792 120.400 0.285 0.000 2.123 23 D HA -0.240 4.539 4.640 0.232 0.000 0.196 23 D C 2.268 178.659 176.300 0.152 0.000 0.992 23 D CA 2.036 56.167 54.000 0.218 0.000 0.833 23 D CB -0.411 40.470 40.800 0.135 0.000 0.954 23 D HN 0.251 nan 8.370 nan 0.000 0.455 24 M N 0.435 120.096 119.600 0.102 0.000 2.073 24 M HA -0.125 4.494 4.480 0.232 0.000 0.259 24 M C 1.593 177.988 176.300 0.158 0.000 1.079 24 M CA 1.231 56.612 55.300 0.134 0.000 1.131 24 M CB -0.061 32.605 32.600 0.109 0.000 1.316 24 M HN -0.172 nan 8.290 nan 0.000 0.415 25 D N -0.325 120.128 120.400 0.088 0.000 2.317 25 D HA -0.014 4.765 4.640 0.232 0.000 0.211 25 D C 1.687 177.964 176.300 -0.038 0.000 0.966 25 D CA 0.965 55.008 54.000 0.072 0.000 0.876 25 D CB -0.336 40.535 40.800 0.119 0.000 0.927 25 D HN 0.452 nan 8.370 nan 0.000 0.519 26 G N -0.278 108.454 108.800 -0.113 0.000 3.141 26 G HA2 0.025 4.124 3.960 0.232 0.000 0.218 26 G HA3 0.025 4.124 3.960 0.232 0.000 0.218 26 G C 0.302 175.407 174.900 0.340 0.000 1.170 26 G CA -0.011 44.986 45.100 -0.172 0.000 0.769 26 G HN 0.058 nan 8.290 nan 0.000 0.546 27 T N 1.437 116.208 114.554 0.361 0.000 2.772 27 T HA 0.618 5.108 4.350 0.232 0.000 0.288 27 T C 0.420 175.364 174.700 0.405 0.000 0.994 27 T CA -0.301 61.976 62.100 0.295 0.000 0.951 27 T CB 1.643 70.611 68.868 0.167 0.000 0.933 27 T HN 0.319 nan 8.240 nan 0.000 0.447 28 A N 2.672 125.538 122.820 0.075 0.000 2.466 28 A HA 0.365 4.824 4.320 0.232 0.000 0.238 28 A C 1.130 178.831 177.584 0.195 0.000 1.074 28 A CA -0.312 51.732 52.037 0.011 0.000 0.774 28 A CB -0.220 18.484 19.000 -0.493 0.000 1.015 28 A HN 0.891 nan 8.150 nan 0.000 0.498 29 F N 1.984 121.944 119.950 0.015 0.000 2.069 29 F HA -0.138 4.528 4.527 0.232 0.000 0.298 29 F C 1.039 176.843 175.800 0.006 0.000 1.113 29 F CA 1.901 59.836 58.000 -0.109 0.000 1.214 29 F CB -0.119 38.772 39.000 -0.183 0.000 0.978 29 F HN 0.575 nan 8.300 nan 0.000 0.474 30 N N 1.613 120.115 118.700 -0.330 0.000 2.439 30 N HA 0.084 4.963 4.740 0.232 0.000 0.243 30 N C 0.696 175.873 175.510 -0.553 0.000 1.088 30 N CA 0.076 52.748 53.050 -0.631 0.000 0.940 30 N CB 0.332 38.327 38.487 -0.821 0.000 1.180 30 N HN 0.394 nan 8.380 nan 0.000 0.505 31 L N 2.484 123.408 121.223 -0.499 0.000 2.353 31 L HA -0.060 4.419 4.340 0.232 0.000 0.220 31 L C 2.310 178.878 176.870 -0.504 0.000 1.133 31 L CA 0.628 55.237 54.840 -0.384 0.000 0.798 31 L CB -0.159 41.749 42.059 -0.251 0.000 0.922 31 L HN 0.537 nan 8.230 nan 0.000 0.445 32 R N 0.856 120.795 120.500 -0.934 0.000 2.148 32 R HA -0.067 4.412 4.340 0.232 0.000 0.223 32 R C 0.594 176.523 176.300 -0.617 0.000 1.088 32 R CA 1.043 56.522 56.100 -1.035 0.000 0.985 32 R CB 0.274 29.669 30.300 -1.510 0.000 0.880 32 R HN 0.331 nan 8.270 nan 0.000 0.451 33 V N -0.364 119.164 119.914 -0.642 0.000 2.454 33 V HA 0.292 4.551 4.120 0.232 0.000 0.255 33 V C -1.055 174.458 176.094 -0.968 0.000 1.009 33 V CA -1.136 60.748 62.300 -0.693 0.000 1.149 33 V CB 0.625 32.194 31.823 -0.423 0.000 1.418 33 V HN -0.061 nan 8.190 nan 0.000 0.567 34 D N 1.518 121.404 120.400 -0.856 0.000 2.256 34 D HA 0.504 5.284 4.640 0.232 0.000 0.250 34 D C -0.896 174.841 176.300 -0.939 0.000 1.093 34 D CA 0.180 53.727 54.000 -0.755 0.000 0.882 34 D CB 1.107 41.671 40.800 -0.393 0.000 1.185 34 D HN 0.498 nan 8.370 nan 0.000 0.437 35 Y N 0.588 120.625 120.300 -0.439 0.000 2.602 35 Y HA 0.304 4.994 4.550 0.233 0.000 0.342 35 Y C -0.233 175.722 175.900 0.092 0.000 1.029 35 Y CA -1.212 56.791 58.100 -0.162 0.000 1.080 35 Y CB 1.614 39.987 38.460 -0.144 0.000 1.284 35 Y HN 0.202 nan 8.280 nan 0.000 0.485 36 D N 3.326 123.963 120.400 0.395 0.000 2.454 36 D HA 0.305 5.084 4.640 0.232 0.000 0.225 36 D C -2.702 173.882 176.300 0.472 0.000 1.081 36 D CA -2.297 51.971 54.000 0.447 0.000 0.864 36 D CB 0.962 41.970 40.800 0.347 0.000 1.040 36 D HN 0.046 nan 8.370 nan 0.000 0.517 37 P HA 0.110 nan 4.420 nan 0.000 0.272 37 P C 0.170 177.736 177.300 0.444 0.000 1.240 37 P CA -0.326 62.982 63.100 0.347 0.000 0.791 37 P CB 1.322 33.056 31.700 0.058 0.000 0.978 38 A N 1.321 124.343 122.820 0.337 0.000 2.014 38 A HA 0.362 4.821 4.320 0.232 0.000 0.218 38 A C 1.034 178.845 177.584 0.380 0.000 1.163 38 A CA 1.668 53.891 52.037 0.310 0.000 0.652 38 A CB -0.633 18.492 19.000 0.209 0.000 0.808 38 A HN 0.836 nan 8.150 nan 0.000 0.449 39 A N -1.719 121.319 122.820 0.363 0.000 2.567 39 A HA 0.618 5.077 4.320 0.232 0.000 0.291 39 A C -1.514 176.159 177.584 0.148 0.000 1.048 39 A CA -0.493 51.776 52.037 0.386 0.000 0.661 39 A CB 0.315 19.455 19.000 0.233 0.000 1.288 39 A HN 0.310 nan 8.150 nan 0.000 0.424 40 I N 1.036 121.700 120.570 0.157 0.000 2.468 40 I HA 0.553 4.862 4.170 0.232 0.000 0.284 40 I C 0.379 176.532 176.117 0.060 0.000 1.038 40 I CA -0.457 60.833 61.300 -0.016 0.000 1.083 40 I CB 1.692 39.586 38.000 -0.176 0.000 1.223 40 I HN 0.873 nan 8.210 nan 0.000 0.443 41 A N 7.218 130.051 122.820 0.021 0.000 2.293 41 A HA 0.836 5.295 4.320 0.232 0.000 0.302 41 A C -0.245 177.305 177.584 -0.056 0.000 1.119 41 A CA -0.361 51.695 52.037 0.033 0.000 0.823 41 A CB 0.620 19.647 19.000 0.046 0.000 1.097 41 A HN 0.730 nan 8.150 nan 0.000 0.491 42 I N 3.080 123.607 120.570 -0.071 0.000 2.750 42 I HA 0.232 4.541 4.170 0.232 0.000 0.279 42 I C -2.289 173.794 176.117 -0.058 0.000 1.206 42 I CA -1.674 59.561 61.300 -0.109 0.000 1.101 42 I CB 1.273 39.148 38.000 -0.209 0.000 1.431 42 I HN 0.443 nan 8.210 nan 0.000 0.551 43 P HA 0.117 nan 4.420 nan 0.000 0.269 43 P C -0.077 177.205 177.300 -0.031 0.000 1.209 43 P CA -0.149 62.939 63.100 -0.020 0.000 0.776 43 P CB 1.233 32.927 31.700 -0.010 0.000 0.876 44 R N 0.201 120.682 120.500 -0.032 0.000 2.509 44 R HA 0.248 4.727 4.340 0.232 0.000 0.297 44 R C 0.529 176.805 176.300 -0.040 0.000 0.951 44 R CA 0.035 56.107 56.100 -0.046 0.000 1.103 44 R CB -0.056 30.212 30.300 -0.054 0.000 1.283 44 R HN 0.717 nan 8.270 nan 0.000 0.534 45 S N -2.555 113.130 115.700 -0.026 0.000 2.615 45 S HA 0.273 4.882 4.470 0.232 0.000 0.269 45 S C 0.679 175.270 174.600 -0.014 0.000 1.161 45 S CA -0.558 57.630 58.200 -0.021 0.000 0.817 45 S CB 1.493 64.684 63.200 -0.015 0.000 1.131 45 S HN -0.105 nan 8.310 nan 0.000 0.467 46 T N 1.074 115.621 114.554 -0.012 0.000 2.746 46 T HA -0.103 4.387 4.350 0.232 0.000 0.267 46 T C 1.545 176.246 174.700 0.002 0.000 1.039 46 T CA 1.960 64.054 62.100 -0.009 0.000 1.142 46 T CB -0.586 68.278 68.868 -0.006 0.000 0.866 46 T HN 0.774 nan 8.240 nan 0.000 0.444 47 E N 0.665 120.868 120.200 0.004 0.000 2.110 47 E HA -0.197 4.292 4.350 0.232 0.000 0.193 47 E C 1.640 178.248 176.600 0.014 0.000 0.988 47 E CA 1.206 57.612 56.400 0.011 0.000 0.804 47 E CB -0.027 29.678 29.700 0.009 0.000 0.745 47 E HN 0.320 nan 8.360 nan 0.000 0.458 48 D N 0.324 120.730 120.400 0.009 0.000 2.117 48 D HA -0.136 4.643 4.640 0.232 0.000 0.197 48 D C 1.943 178.254 176.300 0.017 0.000 0.987 48 D CA 0.898 54.906 54.000 0.013 0.000 0.829 48 D CB -0.116 40.686 40.800 0.003 0.000 0.961 48 D HN 0.304 nan 8.370 nan 0.000 0.460 49 I N 0.854 121.430 120.570 0.010 0.000 2.179 49 I HA -0.262 4.047 4.170 0.232 0.000 0.242 49 I C 2.413 178.552 176.117 0.037 0.000 1.088 49 I CA 1.080 62.388 61.300 0.013 0.000 1.357 49 I CB -0.233 37.762 38.000 -0.008 0.000 1.051 49 I HN -0.061 nan 8.210 nan 0.000 0.409 50 A N 0.722 123.565 122.820 0.040 0.000 1.933 50 A HA -0.149 4.310 4.320 0.232 0.000 0.218 50 A C 2.535 180.152 177.584 0.054 0.000 1.175 50 A CA 1.824 53.895 52.037 0.057 0.000 0.628 50 A CB -0.788 18.241 19.000 0.047 0.000 0.814 50 A HN 0.439 nan 8.150 nan 0.000 0.444 51 A N -0.167 122.677 122.820 0.040 0.000 1.902 51 A HA 0.179 4.638 4.320 0.232 0.000 0.217 51 A C 2.489 180.098 177.584 0.042 0.000 1.181 51 A CA 2.008 54.067 52.037 0.037 0.000 0.623 51 A CB -0.950 18.069 19.000 0.031 0.000 0.818 51 A HN 1.027 nan 8.150 nan 0.000 0.443 52 A N -0.614 122.234 122.820 0.047 0.000 1.898 52 A HA 0.023 4.482 4.320 0.232 0.000 0.216 52 A C 2.208 179.834 177.584 0.071 0.000 1.181 52 A CA 1.681 53.749 52.037 0.052 0.000 0.620 52 A CB -0.879 18.149 19.000 0.048 0.000 0.819 52 A HN 0.369 nan 8.150 nan 0.000 0.442 53 V N -0.092 119.879 119.914 0.095 0.000 2.343 53 V HA -0.282 3.977 4.120 0.232 0.000 0.247 53 V C 2.751 178.897 176.094 0.086 0.000 1.051 53 V CA 2.373 64.758 62.300 0.141 0.000 1.036 53 V CB -0.689 31.262 31.823 0.213 0.000 0.654 53 V HN 0.711 nan 8.190 nan 0.000 0.451 54 Q N -0.399 119.437 119.800 0.060 0.000 2.124 54 Q HA -0.196 4.283 4.340 0.232 0.000 0.202 54 Q C 2.172 178.187 176.000 0.025 0.000 0.977 54 Q CA 2.489 58.313 55.803 0.034 0.000 0.850 54 Q CB -0.866 27.889 28.738 0.028 0.000 0.901 54 Q HN 0.666 nan 8.270 nan 0.000 0.429 55 c N -0.666 117.952 118.600 0.029 0.000 2.425 55 c HA -0.021 4.689 4.570 0.232 0.000 0.277 55 c C 2.537 176.640 174.090 0.021 0.000 1.280 55 c CA 0.866 57.205 56.329 0.018 0.000 1.744 55 c CB -1.476 41.043 42.510 0.014 0.000 1.989 55 c HN 0.772 nan 8.230 nan 0.000 0.491 56 G N 0.197 109.020 108.800 0.038 0.000 2.408 56 G HA2 -0.121 3.978 3.960 0.232 0.000 0.217 56 G HA3 -0.121 3.978 3.960 0.232 0.000 0.217 56 G C 1.563 176.471 174.900 0.015 0.000 1.150 56 G CA 0.470 45.593 45.100 0.039 0.000 0.776 56 G HN 0.519 nan 8.290 nan 0.000 0.542 57 L N 0.525 121.753 121.223 0.007 0.000 2.046 57 L HA -0.064 4.415 4.340 0.232 0.000 0.208 57 L C 2.459 179.321 176.870 -0.013 0.000 1.077 57 L CA 1.188 56.018 54.840 -0.016 0.000 0.747 57 L CB -0.399 41.648 42.059 -0.021 0.000 0.896 57 L HN 0.086 nan 8.230 nan 0.000 0.432 58 D N 0.278 120.675 120.400 -0.005 0.000 2.178 58 D HA -0.150 4.629 4.640 0.232 0.000 0.201 58 D C 2.090 178.387 176.300 -0.005 0.000 0.980 58 D CA 1.454 55.450 54.000 -0.006 0.000 0.842 58 D CB 0.023 40.821 40.800 -0.004 0.000 0.948 58 D HN 0.332 nan 8.370 nan 0.000 0.472 59 A N -0.364 122.456 122.820 -0.000 0.000 2.123 59 A HA 0.388 4.847 4.320 0.232 0.000 0.214 59 A C 1.788 179.372 177.584 -0.000 0.000 1.152 59 A CA 1.082 53.122 52.037 0.004 0.000 0.728 59 A CB -0.171 18.838 19.000 0.015 0.000 0.814 59 A HN 0.242 nan 8.150 nan 0.000 0.464 60 G N -0.725 108.068 108.800 -0.011 0.000 2.160 60 G HA2 -0.090 4.009 3.960 0.232 0.000 0.244 60 G HA3 -0.090 4.009 3.960 0.232 0.000 0.244 60 G C 0.268 175.151 174.900 -0.029 0.000 1.022 60 G CA 0.637 45.724 45.100 -0.022 0.000 0.741 60 G HN 1.738 nan 8.290 nan 0.000 0.508 61 V N -3.638 116.260 119.914 -0.027 0.000 2.881 61 V HA 0.829 5.089 4.120 0.232 0.000 0.316 61 V C 0.412 176.454 176.094 -0.087 0.000 1.070 61 V CA -1.258 61.012 62.300 -0.050 0.000 0.976 61 V CB 1.687 33.507 31.823 -0.004 0.000 1.038 61 V HN 0.333 nan 8.190 nan 0.000 0.446 62 Q N 1.286 120.960 119.800 -0.210 0.000 2.368 62 Q HA 0.611 5.090 4.340 0.232 0.000 0.237 62 Q C -0.973 175.001 176.000 -0.043 0.000 0.987 62 Q CA -0.250 55.417 55.803 -0.227 0.000 0.896 62 Q CB 1.644 30.043 28.738 -0.565 0.000 1.241 62 Q HN 0.730 nan 8.270 nan 0.000 0.485 63 I N 1.074 121.743 120.570 0.165 0.000 2.466 63 I HA 0.232 4.541 4.170 0.232 0.000 0.289 63 I C -0.641 175.662 176.117 0.310 0.000 1.026 63 I CA -0.605 60.856 61.300 0.269 0.000 1.078 63 I CB 1.958 40.165 38.000 0.345 0.000 1.249 63 I HN 0.504 nan 8.210 nan 0.000 0.429 64 S N 4.532 120.366 115.700 0.223 0.000 2.498 64 S HA 0.816 5.425 4.470 0.232 0.000 0.317 64 S C -0.290 174.332 174.600 0.038 0.000 1.090 64 S CA -0.758 57.535 58.200 0.154 0.000 1.089 64 S CB 1.813 65.125 63.200 0.186 0.000 0.997 64 S HN 0.710 nan 8.310 nan 0.000 0.470 65 A N 2.963 125.774 122.820 -0.015 0.000 2.388 65 A HA 0.593 5.052 4.320 0.232 0.000 0.257 65 A C 0.183 177.779 177.584 0.020 0.000 1.095 65 A CA -0.577 51.440 52.037 -0.033 0.000 0.791 65 A CB 0.417 19.372 19.000 -0.075 0.000 1.029 65 A HN 0.880 nan 8.150 nan 0.000 0.489 66 K N 2.311 122.713 120.400 0.004 0.000 2.413 66 K HA 0.496 4.955 4.320 0.232 0.000 0.257 66 K C 0.676 177.309 176.600 0.055 0.000 0.946 66 K CA -0.067 56.234 56.287 0.023 0.000 0.823 66 K CB 1.346 33.805 32.500 -0.067 0.000 1.109 66 K HN 0.749 nan 8.250 nan 0.000 0.427 67 G N 2.150 111.007 108.800 0.095 0.000 2.682 67 G HA2 0.032 4.131 3.960 0.232 0.000 0.221 67 G HA3 0.032 4.131 3.960 0.232 0.000 0.221 67 G C 0.804 175.754 174.900 0.083 0.000 1.386 67 G CA 0.519 45.683 45.100 0.105 0.000 0.909 67 G HN 0.681 nan 8.290 nan 0.000 0.558 68 G N -0.899 107.948 108.800 0.078 0.000 3.020 68 G HA2 0.393 4.492 3.960 0.232 0.000 0.217 68 G HA3 0.393 4.492 3.960 0.232 0.000 0.217 68 G C 1.169 176.130 174.900 0.103 0.000 1.144 68 G CA 0.713 45.839 45.100 0.043 0.000 0.760 68 G HN 1.653 nan 8.290 nan 0.000 0.548 69 G N 0.048 108.925 108.800 0.129 0.000 2.160 69 G HA2 -0.291 3.808 3.960 0.232 0.000 0.251 69 G HA3 -0.291 3.808 3.960 0.232 0.000 0.251 69 G C 0.730 175.668 174.900 0.064 0.000 1.008 69 G CA 0.525 45.720 45.100 0.159 0.000 0.724 69 G HN 0.550 nan 8.290 nan 0.000 0.514 70 H N -0.060 119.049 119.070 0.065 0.000 2.526 70 H HA 0.258 4.953 4.556 0.231 0.000 0.274 70 H C 1.694 177.119 175.328 0.163 0.000 0.999 70 H CA 0.804 56.858 56.048 0.010 0.000 1.157 70 H CB 0.441 30.115 29.762 -0.147 0.000 1.407 70 H HN 0.461 nan 8.280 nan 0.000 0.568 71 S N 0.576 116.374 115.700 0.164 0.000 2.549 71 S HA -0.084 4.525 4.470 0.232 0.000 0.286 71 S C 0.987 175.716 174.600 0.215 0.000 1.314 71 S CA -0.471 57.766 58.200 0.061 0.000 1.062 71 S CB 0.320 63.551 63.200 0.051 0.000 0.865 71 S HN 0.200 nan 8.310 nan 0.000 0.498 72 Y N 3.194 123.554 120.300 0.099 0.000 2.571 72 Y HA 0.168 4.858 4.550 0.232 0.000 0.294 72 Y C 2.224 178.007 175.900 -0.195 0.000 1.141 72 Y CA 0.459 58.619 58.100 0.101 0.000 1.308 72 Y CB -0.833 37.763 38.460 0.226 0.000 1.002 72 Y HN 0.769 nan 8.280 nan 0.000 0.551 73 G N -1.729 106.887 108.800 -0.307 0.000 3.453 73 G HA2 0.172 4.271 3.960 0.232 0.000 0.263 73 G HA3 0.172 4.271 3.960 0.232 0.000 0.263 73 G C 0.287 174.757 174.900 -0.716 0.000 1.060 73 G CA 0.206 44.922 45.100 -0.641 0.000 0.793 73 G HN 0.080 nan 8.290 nan 0.000 0.532 74 S N -0.597 114.867 115.700 -0.394 0.000 3.706 74 S HA -0.221 4.388 4.470 0.232 0.000 0.363 74 S C 0.779 175.394 174.600 0.025 0.000 0.999 74 S CA 0.490 58.648 58.200 -0.071 0.000 1.143 74 S CB -1.941 61.212 63.200 -0.078 0.000 0.902 74 S HN 0.519 nan 8.310 nan 0.000 0.476 75 Y N 0.168 120.611 120.300 0.239 0.000 2.616 75 Y HA 0.175 4.866 4.550 0.234 0.000 0.296 75 Y C 2.296 178.327 175.900 0.219 0.000 1.154 75 Y CA 0.357 58.585 58.100 0.214 0.000 1.325 75 Y CB -0.690 37.922 38.460 0.253 0.000 1.007 75 Y HN 0.556 nan 8.280 nan 0.000 0.542 76 G N -1.383 107.629 108.800 0.354 0.000 2.509 76 G HA2 -0.183 3.916 3.960 0.232 0.000 0.218 76 G HA3 -0.183 3.916 3.960 0.232 0.000 0.218 76 G C 1.170 176.124 174.900 0.091 0.000 1.124 76 G CA 0.417 45.640 45.100 0.205 0.000 0.776 76 G HN 0.416 nan 8.290 nan 0.000 0.547 77 F N -0.534 119.457 119.950 0.069 0.000 2.731 77 F HA 0.329 4.995 4.527 0.231 0.000 0.298 77 F C 2.037 177.732 175.800 -0.174 0.000 1.106 77 F CA 0.472 58.478 58.000 0.010 0.000 1.329 77 F CB 0.951 39.995 39.000 0.074 0.000 1.100 77 F HN 0.231 nan 8.300 nan 0.000 0.592 78 G N -0.198 108.629 108.800 0.045 0.000 2.179 78 G HA2 -0.095 4.005 3.960 0.232 0.000 0.220 78 G HA3 -0.095 4.005 3.960 0.232 0.000 0.220 78 G C 1.133 175.925 174.900 -0.181 0.000 0.990 78 G CA -0.152 44.795 45.100 -0.256 0.000 0.646 78 G HN 0.996 nan 8.290 nan 0.000 0.517 79 G N -0.405 108.315 108.800 -0.132 0.000 2.162 79 G HA2 0.115 4.214 3.960 0.232 0.000 0.260 79 G HA3 0.115 4.214 3.960 0.232 0.000 0.260 79 G C 0.099 174.436 174.900 -0.938 0.000 0.976 79 G CA 1.702 46.644 45.100 -0.263 0.000 0.655 79 G HN 2.166 nan 8.290 nan 0.000 0.533 80 E N -1.019 118.523 120.200 -1.098 0.000 2.439 80 E HA 0.505 4.995 4.350 0.232 0.000 0.279 80 E C -1.690 174.671 176.600 -0.398 0.000 1.077 80 E CA -1.134 54.719 56.400 -0.912 0.000 0.849 80 E CB 0.308 29.838 29.700 -0.282 0.000 1.408 80 E HN -0.075 nan 8.360 nan 0.000 0.457 81 D N -0.479 119.926 120.400 0.008 0.000 2.360 81 D HA 0.392 5.172 4.640 0.232 0.000 0.242 81 D C 0.985 177.438 176.300 0.256 0.000 1.184 81 D CA 1.562 55.687 54.000 0.209 0.000 0.930 81 D CB 0.981 41.922 40.800 0.236 0.000 1.161 81 D HN 0.869 nan 8.370 nan 0.000 0.447 82 G N 0.142 109.119 108.800 0.296 0.000 2.143 82 G HA2 -0.214 3.885 3.960 0.232 0.000 0.249 82 G HA3 -0.214 3.885 3.960 0.232 0.000 0.249 82 G C 0.080 175.178 174.900 0.331 0.000 0.981 82 G CA 0.042 45.316 45.100 0.291 0.000 0.665 82 G HN 0.655 nan 8.290 nan 0.000 0.528 83 H N -1.046 118.108 119.070 0.139 0.000 2.483 83 H HA 0.498 5.193 4.556 0.231 0.000 0.338 83 H C 0.056 175.450 175.328 0.109 0.000 1.152 83 H CA -0.854 55.264 56.048 0.117 0.000 1.264 83 H CB 2.034 31.866 29.762 0.116 0.000 1.510 83 H HN 0.196 nan 8.280 nan 0.000 0.530 84 L N 3.215 124.558 121.223 0.199 0.000 2.361 84 L HA 0.174 4.653 4.340 0.232 0.000 0.278 84 L C -0.127 176.807 176.870 0.107 0.000 1.113 84 L CA 0.178 55.100 54.840 0.136 0.000 0.849 84 L CB 0.283 42.406 42.059 0.107 0.000 1.155 84 L HN 0.559 nan 8.230 nan 0.000 0.452 85 M N 5.348 124.964 119.600 0.027 0.000 2.209 85 M HA 0.390 5.009 4.480 0.232 0.000 0.355 85 M C -1.496 174.771 176.300 -0.055 0.000 1.171 85 M CA -0.616 54.647 55.300 -0.063 0.000 1.069 85 M CB 1.048 33.502 32.600 -0.244 0.000 1.622 85 M HN 0.596 nan 8.290 nan 0.000 0.459 86 L N 4.828 126.023 121.223 -0.048 0.000 2.297 86 L HA 0.328 4.807 4.340 0.232 0.000 0.277 86 L C -0.537 176.301 176.870 -0.054 0.000 1.040 86 L CA -0.078 54.739 54.840 -0.039 0.000 0.867 86 L CB 0.992 43.035 42.059 -0.026 0.000 1.244 86 L HN 0.647 nan 8.230 nan 0.000 0.433 87 E N 2.925 123.084 120.200 -0.068 0.000 2.166 87 E HA 0.120 4.609 4.350 0.232 0.000 0.279 87 E C 0.227 176.821 176.600 -0.010 0.000 1.095 87 E CA 0.438 56.810 56.400 -0.046 0.000 0.888 87 E CB 0.448 30.119 29.700 -0.048 0.000 1.041 87 E HN 0.552 nan 8.360 nan 0.000 0.414 88 L N 3.353 124.588 121.223 0.020 0.000 2.607 88 L HA 0.114 4.593 4.340 0.232 0.000 0.228 88 L C 1.027 177.951 176.870 0.089 0.000 1.123 88 L CA 0.117 54.982 54.840 0.042 0.000 0.890 88 L CB -0.161 41.926 42.059 0.048 0.000 1.103 88 L HN 0.513 nan 8.230 nan 0.000 0.468 89 D N -0.093 120.374 120.400 0.111 0.000 2.392 89 D HA -0.180 4.600 4.640 0.232 0.000 0.228 89 D C 1.750 178.230 176.300 0.301 0.000 1.003 89 D CA 0.553 54.657 54.000 0.173 0.000 0.917 89 D CB 0.051 40.936 40.800 0.142 0.000 0.890 89 D HN 0.077 nan 8.370 nan 0.000 0.532 90 R N -0.815 119.811 120.500 0.210 0.000 2.280 90 R HA 0.346 4.825 4.340 0.232 0.000 0.195 90 R C 0.515 176.847 176.300 0.054 0.000 0.935 90 R CA 0.219 56.438 56.100 0.199 0.000 1.033 90 R CB 0.036 30.327 30.300 -0.015 0.000 0.964 90 R HN 0.233 nan 8.270 nan 0.000 0.489 91 M N 1.151 120.788 119.600 0.062 0.000 2.385 91 M HA 0.211 4.830 4.480 0.232 0.000 0.346 91 M C -0.848 175.480 176.300 0.046 0.000 1.180 91 M CA -0.287 54.987 55.300 -0.044 0.000 1.154 91 M CB 0.791 33.389 32.600 -0.003 0.000 1.251 91 M HN 0.121 nan 8.290 nan 0.000 0.430 92 Y N -0.616 119.696 120.300 0.020 0.000 2.707 92 Y HA 0.449 5.138 4.550 0.232 0.000 0.249 92 Y C 0.234 176.200 175.900 0.110 0.000 1.166 92 Y CA -1.094 57.012 58.100 0.010 0.000 1.184 92 Y CB -0.178 38.166 38.460 -0.193 0.000 1.240 92 Y HN 0.428 nan 8.280 nan 0.000 0.547 93 R N 1.822 122.310 120.500 -0.021 0.000 2.538 93 R HA 0.353 4.832 4.340 0.232 0.000 0.282 93 R C -1.268 175.162 176.300 0.217 0.000 1.009 93 R CA 0.180 56.337 56.100 0.096 0.000 1.063 93 R CB 0.524 30.826 30.300 0.002 0.000 0.945 93 R HN 0.208 nan 8.270 nan 0.000 0.414 94 V N 3.563 123.629 119.914 0.252 0.000 2.531 94 V HA 0.343 4.602 4.120 0.232 0.000 0.301 94 V C -0.686 175.476 176.094 0.114 0.000 1.034 94 V CA -0.525 61.887 62.300 0.187 0.000 0.865 94 V CB 1.797 33.715 31.823 0.158 0.000 0.995 94 V HN 0.826 nan 8.190 nan 0.000 0.424 95 S N 3.938 119.697 115.700 0.099 0.000 2.614 95 S HA 0.729 5.338 4.470 0.232 0.000 0.288 95 S C -1.096 173.541 174.600 0.062 0.000 1.137 95 S CA -0.419 57.821 58.200 0.068 0.000 0.992 95 S CB 1.643 64.882 63.200 0.064 0.000 1.026 95 S HN 0.461 nan 8.310 nan 0.000 0.486 96 V N 5.268 125.204 119.914 0.036 0.000 2.398 96 V HA 0.403 4.662 4.120 0.232 0.000 0.286 96 V C -0.014 176.095 176.094 0.025 0.000 1.026 96 V CA -0.766 61.552 62.300 0.030 0.000 0.868 96 V CB 1.365 33.188 31.823 0.000 0.000 0.982 96 V HN 0.980 nan 8.190 nan 0.000 0.443 97 D N 2.370 122.790 120.400 0.033 0.000 2.506 97 D HA 0.166 4.945 4.640 0.232 0.000 0.272 97 D C 0.591 176.902 176.300 0.019 0.000 1.214 97 D CA -0.698 53.317 54.000 0.026 0.000 1.067 97 D CB 0.614 41.433 40.800 0.031 0.000 1.117 97 D HN 0.357 nan 8.370 nan 0.000 0.578 98 D N -1.033 119.376 120.400 0.015 0.000 2.378 98 D HA -0.087 4.692 4.640 0.232 0.000 0.222 98 D C 0.375 176.685 176.300 0.016 0.000 0.980 98 D CA 0.554 54.561 54.000 0.012 0.000 0.907 98 D CB -0.110 40.695 40.800 0.009 0.000 0.899 98 D HN 0.333 nan 8.370 nan 0.000 0.527 99 N N 0.487 119.202 118.700 0.024 0.000 2.230 99 N HA 0.013 4.892 4.740 0.232 0.000 0.202 99 N C -0.162 175.373 175.510 0.042 0.000 1.119 99 N CA -0.039 53.030 53.050 0.032 0.000 0.851 99 N CB 0.332 38.840 38.487 0.035 0.000 0.990 99 N HN 0.215 nan 8.380 nan 0.000 0.497 100 N N -0.693 118.027 118.700 0.033 0.000 2.782 100 N HA -0.148 4.731 4.740 0.232 0.000 0.251 100 N C -1.026 174.520 175.510 0.059 0.000 1.101 100 N CA 0.056 53.123 53.050 0.030 0.000 0.764 100 N CB -0.925 37.578 38.487 0.027 0.000 1.122 100 N HN -0.075 nan 8.380 nan 0.000 0.561 101 V N 0.863 120.822 119.914 0.075 0.000 2.432 101 V HA 0.638 4.897 4.120 0.232 0.000 0.275 101 V C 0.550 176.714 176.094 0.116 0.000 1.043 101 V CA -0.312 62.057 62.300 0.115 0.000 0.925 101 V CB 1.454 33.340 31.823 0.105 0.000 0.985 101 V HN 0.256 nan 8.190 nan 0.000 0.466 102 A N 3.712 126.633 122.820 0.167 0.000 2.288 102 A HA 0.690 5.149 4.320 0.232 0.000 0.320 102 A C 0.132 177.861 177.584 0.241 0.000 1.217 102 A CA -0.380 51.758 52.037 0.168 0.000 0.840 102 A CB 0.808 19.888 19.000 0.134 0.000 1.179 102 A HN 0.700 nan 8.150 nan 0.000 0.504 103 T N 3.203 117.870 114.554 0.189 0.000 2.744 103 T HA 0.548 5.037 4.350 0.232 0.000 0.291 103 T C -0.352 174.489 174.700 0.235 0.000 0.957 103 T CA 0.290 62.511 62.100 0.203 0.000 1.002 103 T CB -0.175 68.772 68.868 0.132 0.000 0.919 103 T HN 0.435 nan 8.240 nan 0.000 0.468 104 I N 3.582 124.349 120.570 0.328 0.000 2.447 104 I HA 0.276 4.585 4.170 0.232 0.000 0.287 104 I C 0.394 176.724 176.117 0.356 0.000 1.023 104 I CA -0.905 60.603 61.300 0.347 0.000 1.083 104 I CB 2.001 40.252 38.000 0.418 0.000 1.245 104 I HN 0.423 nan 8.210 nan 0.000 0.434 105 Q N 3.070 123.022 119.800 0.253 0.000 2.421 105 Q HA 0.103 4.582 4.340 0.232 0.000 0.255 105 Q C 1.381 177.544 176.000 0.271 0.000 1.013 105 Q CA 0.194 56.110 55.803 0.189 0.000 0.895 105 Q CB 1.006 29.805 28.738 0.101 0.000 1.271 105 Q HN 0.924 nan 8.270 nan 0.000 0.460 106 G N 1.359 110.266 108.800 0.178 0.000 2.527 106 G HA2 -0.169 3.930 3.960 0.232 0.000 0.219 106 G HA3 -0.169 3.930 3.960 0.232 0.000 0.219 106 G C 0.843 175.891 174.900 0.247 0.000 1.117 106 G CA 0.691 45.938 45.100 0.246 0.000 0.759 106 G HN 0.731 nan 8.290 nan 0.000 0.556 107 G N -0.594 108.321 108.800 0.191 0.000 3.277 107 G HA2 0.500 4.600 3.960 0.232 0.000 0.243 107 G HA3 0.500 4.600 3.960 0.232 0.000 0.243 107 G C 0.622 175.626 174.900 0.173 0.000 1.107 107 G CA 0.587 45.786 45.100 0.166 0.000 0.771 107 G HN 0.591 nan 8.290 nan 0.000 0.544 108 A N 0.608 123.554 122.820 0.210 0.000 2.425 108 A HA 0.697 5.156 4.320 0.232 0.000 0.242 108 A C 0.468 178.097 177.584 0.075 0.000 1.077 108 A CA -0.122 52.027 52.037 0.188 0.000 0.781 108 A CB 0.501 19.661 19.000 0.266 0.000 1.020 108 A HN 0.394 nan 8.150 nan 0.000 0.494 109 R N 0.849 121.352 120.500 0.006 0.000 2.758 109 R HA 0.463 4.942 4.340 0.232 0.000 0.265 109 R C 0.810 177.030 176.300 -0.135 0.000 1.016 109 R CA -0.885 55.154 56.100 -0.101 0.000 1.040 109 R CB 0.917 31.110 30.300 -0.178 0.000 1.152 109 R HN 0.709 nan 8.270 nan 0.000 0.503 110 L N 0.659 121.721 121.223 -0.268 0.000 2.012 110 L HA -0.168 4.311 4.340 0.232 0.000 0.210 110 L C 2.315 178.998 176.870 -0.311 0.000 1.073 110 L CA 1.930 56.519 54.840 -0.418 0.000 0.748 110 L CB -0.785 40.954 42.059 -0.532 0.000 0.891 110 L HN 0.959 nan 8.230 nan 0.000 0.431 111 G N -0.832 107.850 108.800 -0.197 0.000 2.453 111 G HA2 -0.361 3.738 3.960 0.232 0.000 0.215 111 G HA3 -0.361 3.738 3.960 0.232 0.000 0.215 111 G C 1.512 176.379 174.900 -0.055 0.000 1.201 111 G CA 0.946 45.977 45.100 -0.117 0.000 0.784 111 G HN 0.361 nan 8.290 nan 0.000 0.545 112 Y N 1.848 122.064 120.300 -0.139 0.000 2.165 112 Y HA -0.168 4.521 4.550 0.231 0.000 0.286 112 Y C 3.091 178.956 175.900 -0.059 0.000 1.155 112 Y CA 2.316 60.357 58.100 -0.099 0.000 1.164 112 Y CB -0.465 37.913 38.460 -0.136 0.000 0.978 112 Y HN 0.202 nan 8.280 nan 0.000 0.513 113 T N 0.623 115.164 114.554 -0.021 0.000 2.708 113 T HA -0.209 4.280 4.350 0.232 0.000 0.266 113 T C 2.125 176.744 174.700 -0.136 0.000 1.037 113 T CA 1.573 63.620 62.100 -0.088 0.000 1.146 113 T CB -0.825 67.986 68.868 -0.094 0.000 0.865 113 T HN 0.508 nan 8.240 nan 0.000 0.435 114 A N 1.177 123.933 122.820 -0.106 0.000 1.908 114 A HA -0.026 4.433 4.320 0.232 0.000 0.218 114 A C 2.324 179.913 177.584 0.009 0.000 1.181 114 A CA 1.292 53.348 52.037 0.032 0.000 0.627 114 A CB -0.904 18.153 19.000 0.095 0.000 0.818 114 A HN 0.474 nan 8.150 nan 0.000 0.445 115 L N -0.737 120.447 121.223 -0.065 0.000 2.017 115 L HA -0.185 4.294 4.340 0.232 0.000 0.208 115 L C 2.720 179.499 176.870 -0.152 0.000 1.073 115 L CA 1.399 56.191 54.840 -0.079 0.000 0.745 115 L CB -0.566 41.422 42.059 -0.118 0.000 0.894 115 L HN 0.339 nan 8.230 nan 0.000 0.432 116 E N 0.200 120.233 120.200 -0.278 0.000 2.110 116 E HA -0.175 4.314 4.350 0.232 0.000 0.193 116 E C 2.344 178.865 176.600 -0.131 0.000 0.988 116 E CA 1.103 57.354 56.400 -0.248 0.000 0.804 116 E CB -0.247 29.250 29.700 -0.339 0.000 0.745 116 E HN 0.490 nan 8.360 nan 0.000 0.458 117 L N 0.260 121.418 121.223 -0.108 0.000 2.083 117 L HA -0.151 4.328 4.340 0.232 0.000 0.209 117 L C 2.583 179.401 176.870 -0.086 0.000 1.083 117 L CA 0.719 55.501 54.840 -0.096 0.000 0.752 117 L CB -0.405 41.583 42.059 -0.119 0.000 0.899 117 L HN 0.112 nan 8.230 nan 0.000 0.433 118 L N -0.311 120.884 121.223 -0.046 0.000 2.027 118 L HA -0.230 4.249 4.340 0.232 0.000 0.206 118 L C 2.242 179.078 176.870 -0.057 0.000 1.074 118 L CA 1.464 56.288 54.840 -0.027 0.000 0.745 118 L CB -0.437 41.647 42.059 0.041 0.000 0.898 118 L HN 0.265 nan 8.230 nan 0.000 0.433 119 D N -0.231 120.126 120.400 -0.071 0.000 2.178 119 D HA -0.184 4.595 4.640 0.232 0.000 0.201 119 D C 1.052 177.316 176.300 -0.059 0.000 0.980 119 D CA 0.960 54.917 54.000 -0.072 0.000 0.842 119 D CB 0.173 40.923 40.800 -0.083 0.000 0.948 119 D HN 0.267 nan 8.370 nan 0.000 0.472 120 Q N -0.869 118.895 119.800 -0.060 0.000 3.091 120 Q HA 0.430 4.910 4.340 0.232 0.000 0.301 120 Q C 0.265 176.235 176.000 -0.049 0.000 1.337 120 Q CA 0.120 55.896 55.803 -0.046 0.000 1.083 120 Q CB 0.766 29.482 28.738 -0.037 0.000 1.477 120 Q HN 0.341 nan 8.270 nan 0.000 0.537 121 G N 2.092 110.863 108.800 -0.049 0.000 2.144 121 G HA2 -0.292 3.807 3.960 0.232 0.000 0.218 121 G HA3 -0.292 3.807 3.960 0.232 0.000 0.218 121 G C 0.264 175.122 174.900 -0.069 0.000 0.988 121 G CA -0.190 44.880 45.100 -0.051 0.000 0.659 121 G HN 0.636 nan 8.290 nan 0.000 0.522 122 N N -0.815 117.840 118.700 -0.074 0.000 2.714 122 N HA -0.188 4.691 4.740 0.232 0.000 0.253 122 N C 0.621 176.039 175.510 -0.154 0.000 1.024 122 N CA 1.546 54.543 53.050 -0.087 0.000 0.726 122 N CB -0.305 38.143 38.487 -0.064 0.000 0.908 122 N HN 0.765 nan 8.380 nan 0.000 0.542 123 R N 0.170 120.556 120.500 -0.190 0.000 2.691 123 R HA 0.925 5.404 4.340 0.232 0.000 0.259 123 R C 0.040 176.051 176.300 -0.481 0.000 1.048 123 R CA -0.210 55.698 56.100 -0.320 0.000 1.086 123 R CB 1.130 31.280 30.300 -0.250 0.000 1.166 123 R HN 0.298 nan 8.270 nan 0.000 0.526 124 A N 0.656 122.951 122.820 -0.875 0.000 2.594 124 A HA 0.719 5.178 4.320 0.232 0.000 0.291 124 A C -1.711 174.952 177.584 -1.535 0.000 1.105 124 A CA -0.540 50.807 52.037 -1.151 0.000 0.694 124 A CB 1.757 19.643 19.000 -1.856 0.000 1.291 124 A HN 0.437 nan 8.150 nan 0.000 0.410 125 L N 0.219 120.893 121.223 -0.915 0.000 2.350 125 L HA 0.791 5.270 4.340 0.232 0.000 0.260 125 L C 0.052 176.749 176.870 -0.288 0.000 1.015 125 L CA -0.114 54.302 54.840 -0.707 0.000 0.821 125 L CB 2.253 44.108 42.059 -0.340 0.000 1.370 125 L HN 0.710 nan 8.230 nan 0.000 0.416 126 S N 1.730 117.335 115.700 -0.159 0.000 2.411 126 S HA 0.696 5.305 4.470 0.232 0.000 0.294 126 S C -0.827 173.810 174.600 0.061 0.000 1.115 126 S CA -0.052 58.175 58.200 0.046 0.000 1.071 126 S CB -0.599 62.687 63.200 0.144 0.000 0.967 126 S HN 0.878 nan 8.310 nan 0.000 0.488 127 H N 1.181 120.354 119.070 0.171 0.000 2.918 127 H HA 0.701 5.396 4.556 0.231 0.000 0.303 127 H C 0.381 175.832 175.328 0.205 0.000 1.380 127 H CA -0.599 55.583 56.048 0.224 0.000 1.134 127 H CB 0.110 29.946 29.762 0.124 0.000 1.842 127 H HN 0.605 nan 8.280 nan 0.000 0.533 128 G N -1.071 108.070 108.800 0.569 0.000 2.647 128 G HA2 0.279 4.378 3.960 0.232 0.000 0.271 128 G HA3 0.279 4.378 3.960 0.232 0.000 0.271 128 G C 0.905 175.904 174.900 0.166 0.000 1.300 128 G CA 0.132 45.395 45.100 0.271 0.000 0.997 128 G HN 1.012 nan 8.290 nan 0.000 0.533 129 T N -3.658 110.950 114.554 0.089 0.000 2.976 129 T HA -0.049 4.440 4.350 0.232 0.000 0.257 129 T C 1.153 175.876 174.700 0.039 0.000 1.051 129 T CA 0.391 62.548 62.100 0.095 0.000 1.141 129 T CB -0.467 68.496 68.868 0.157 0.000 0.881 129 T HN 0.336 nan 8.240 nan 0.000 0.461 130 C N 5.167 124.455 119.300 -0.020 0.000 2.624 130 C HA 0.280 4.880 4.460 0.232 0.000 0.397 130 C C -0.268 174.596 174.990 -0.210 0.000 1.331 130 C CA -1.471 57.477 59.018 -0.116 0.000 1.716 130 C CB 0.427 28.040 27.740 -0.212 0.000 2.452 130 C HN 0.467 nan 8.230 nan 0.000 0.586 131 P HA -0.116 nan 4.420 nan 0.000 0.222 131 P C 1.187 178.323 177.300 -0.274 0.000 1.147 131 P CA 1.681 64.663 63.100 -0.197 0.000 0.790 131 P CB 0.210 31.830 31.700 -0.133 0.000 0.780 132 A N -0.068 122.533 122.820 -0.365 0.000 2.123 132 A HA 0.091 4.550 4.320 0.232 0.000 0.214 132 A C 1.248 178.536 177.584 -0.493 0.000 1.152 132 A CA 0.172 51.884 52.037 -0.542 0.000 0.728 132 A CB -0.895 17.715 19.000 -0.651 0.000 0.814 132 A HN 0.046 nan 8.150 nan 0.000 0.464 133 V N 0.978 120.599 119.914 -0.488 0.000 2.694 133 V HA 0.279 4.538 4.120 0.232 0.000 0.306 133 V C 1.236 177.194 176.094 -0.227 0.000 1.054 133 V CA 0.329 62.424 62.300 -0.342 0.000 1.161 133 V CB 0.630 32.218 31.823 -0.391 0.000 0.916 133 V HN 0.435 nan 8.190 nan 0.000 0.490 134 G N 3.614 112.360 108.800 -0.089 0.000 2.380 134 G HA2 0.355 4.454 3.960 0.232 0.000 0.262 134 G HA3 0.355 4.454 3.960 0.232 0.000 0.262 134 G C 0.912 175.806 174.900 -0.009 0.000 1.243 134 G CA -0.466 44.618 45.100 -0.027 0.000 0.865 134 G HN 0.595 nan 8.290 nan 0.000 0.513 135 V N 3.539 123.447 119.914 -0.011 0.000 2.392 135 V HA -0.178 4.081 4.120 0.232 0.000 0.249 135 V C 2.993 179.085 176.094 -0.003 0.000 1.059 135 V CA 2.557 64.843 62.300 -0.022 0.000 1.051 135 V CB -0.964 30.848 31.823 -0.019 0.000 0.658 135 V HN 0.831 nan 8.190 nan 0.000 0.455 136 G N 0.223 109.106 108.800 0.137 0.000 2.511 136 G HA2 -0.195 3.904 3.960 0.232 0.000 0.216 136 G HA3 -0.195 3.904 3.960 0.232 0.000 0.216 136 G C 1.648 176.675 174.900 0.212 0.000 1.218 136 G CA 0.981 46.249 45.100 0.280 0.000 0.788 136 G HN 0.578 nan 8.290 nan 0.000 0.560 137 G N -0.372 108.546 108.800 0.196 0.000 2.422 137 G HA2 -0.230 3.870 3.960 0.232 0.000 0.218 137 G HA3 -0.230 3.870 3.960 0.232 0.000 0.218 137 G C 1.592 176.601 174.900 0.182 0.000 1.146 137 G CA 1.421 46.641 45.100 0.199 0.000 0.769 137 G HN 0.547 nan 8.290 nan 0.000 0.547 138 H N -0.057 119.032 119.070 0.032 0.000 2.267 138 H HA -0.049 4.647 4.556 0.233 0.000 0.297 138 H C 2.610 177.962 175.328 0.040 0.000 1.080 138 H CA 1.829 57.886 56.048 0.014 0.000 1.278 138 H CB -0.499 29.255 29.762 -0.013 0.000 1.365 138 H HN 0.090 nan 8.280 nan 0.000 0.489 139 V N 0.187 120.137 119.914 0.059 0.000 2.427 139 V HA -0.148 4.111 4.120 0.232 0.000 0.248 139 V C 2.365 178.472 176.094 0.022 0.000 1.051 139 V CA 1.593 63.890 62.300 -0.005 0.000 1.048 139 V CB -0.476 31.308 31.823 -0.064 0.000 0.666 139 V HN 0.448 nan 8.190 nan 0.000 0.456 140 L N 0.200 121.474 121.223 0.084 0.000 2.191 140 L HA -0.039 4.440 4.340 0.232 0.000 0.212 140 L C 2.337 179.307 176.870 0.166 0.000 1.103 140 L CA 1.577 56.492 54.840 0.126 0.000 0.769 140 L CB -0.792 41.386 42.059 0.198 0.000 0.908 140 L HN 0.502 nan 8.230 nan 0.000 0.438 141 G N -2.069 106.847 108.800 0.193 0.000 2.921 141 G HA2 0.400 4.499 3.960 0.232 0.000 0.213 141 G HA3 0.400 4.499 3.960 0.232 0.000 0.213 141 G C 0.942 176.026 174.900 0.305 0.000 1.143 141 G CA 0.626 45.888 45.100 0.271 0.000 0.764 141 G HN 0.495 nan 8.290 nan 0.000 0.542 142 G N -0.947 107.942 108.800 0.148 0.000 2.340 142 G HA2 0.438 4.537 3.960 0.232 0.000 0.106 142 G HA3 0.438 4.537 3.960 0.232 0.000 0.106 142 G C 0.529 175.359 174.900 -0.116 0.000 2.445 142 G CA 0.716 45.858 45.100 0.070 0.000 1.363 142 G HN 1.830 nan 8.290 nan 0.000 0.412 143 G N -0.377 108.294 108.800 -0.216 0.000 2.721 143 G HA2 0.331 4.430 3.960 0.232 0.000 0.462 143 G HA3 0.331 4.430 3.960 0.232 0.000 0.462 143 G C -0.732 174.057 174.900 -0.185 0.000 1.062 143 G CA 0.365 45.025 45.100 -0.734 0.000 1.233 143 G HN 1.690 nan 8.290 nan 0.000 0.545 144 Y N 1.539 121.766 120.300 -0.122 0.000 2.409 144 Y HA 0.773 5.462 4.550 0.231 0.000 0.339 144 Y C 0.767 176.691 175.900 0.040 0.000 1.033 144 Y CA 0.791 58.864 58.100 -0.044 0.000 1.094 144 Y CB 1.965 40.344 38.460 -0.135 0.000 1.210 144 Y HN 1.084 nan 8.280 nan 0.000 0.456 145 G N 2.503 110.910 108.800 -0.656 0.000 2.494 145 G HA2 0.101 4.200 3.960 0.232 0.000 0.308 145 G HA3 0.101 4.200 3.960 0.232 0.000 0.308 145 G C -1.025 173.544 174.900 -0.553 0.000 1.263 145 G CA -0.766 44.056 45.100 -0.463 0.000 0.840 145 G HN 0.408 nan 8.290 nan 0.000 0.479 146 F N 1.180 121.034 119.950 -0.160 0.000 2.771 146 F HA 0.302 4.968 4.527 0.233 0.000 0.299 146 F C 2.359 178.229 175.800 0.117 0.000 1.177 146 F CA 1.156 59.110 58.000 -0.076 0.000 1.450 146 F CB 0.268 39.163 39.000 -0.176 0.000 1.114 146 F HN 0.441 nan 8.300 nan 0.000 0.587 147 A N -1.420 121.544 122.820 0.241 0.000 2.431 147 A HA 0.132 4.591 4.320 0.232 0.000 0.239 147 A C 1.977 179.608 177.584 0.078 0.000 1.230 147 A CA 0.394 52.652 52.037 0.368 0.000 0.928 147 A CB -0.684 18.655 19.000 0.564 0.000 1.006 147 A HN 0.201 nan 8.150 nan 0.000 0.520 148 T N -0.888 113.603 114.554 -0.105 0.000 2.821 148 T HA -0.139 4.350 4.350 0.232 0.000 0.267 148 T C 1.838 176.461 174.700 -0.128 0.000 1.046 148 T CA 1.465 63.443 62.100 -0.203 0.000 1.139 148 T CB -0.448 68.070 68.868 -0.582 0.000 0.871 148 T HN 0.635 nan 8.240 nan 0.000 0.454 149 H N 0.726 119.715 119.070 -0.135 0.000 2.421 149 H HA -0.042 4.654 4.556 0.232 0.000 0.298 149 H C 1.847 177.055 175.328 -0.200 0.000 1.087 149 H CA 1.537 57.525 56.048 -0.100 0.000 1.330 149 H CB 0.170 29.937 29.762 0.008 0.000 1.388 149 H HN 0.309 nan 8.280 nan 0.000 0.526 150 T N -0.863 113.562 114.554 -0.216 0.000 3.010 150 T HA 0.018 4.507 4.350 0.232 0.000 0.252 150 T C 0.949 175.170 174.700 -0.799 0.000 1.047 150 T CA 0.487 62.212 62.100 -0.624 0.000 1.140 150 T CB 0.194 68.352 68.868 -1.183 0.000 0.885 150 T HN 0.487 nan 8.240 nan 0.000 0.464 151 H N 0.063 118.964 119.070 -0.281 0.000 2.767 151 H HA 0.455 5.150 4.556 0.231 0.000 0.260 151 H C 1.371 176.775 175.328 0.127 0.000 1.172 151 H CA 0.228 56.211 56.048 -0.108 0.000 1.048 151 H CB 0.246 29.816 29.762 -0.321 0.000 1.697 151 H HN 0.473 nan 8.280 nan 0.000 0.606 152 G N 1.259 110.079 108.800 0.034 0.000 2.645 152 G HA2 -0.285 3.814 3.960 0.232 0.000 0.246 152 G HA3 -0.285 3.814 3.960 0.232 0.000 0.246 152 G C -0.203 174.717 174.900 0.032 0.000 1.322 152 G CA -0.266 44.827 45.100 -0.010 0.000 0.898 152 G HN 0.216 nan 8.290 nan 0.000 0.573 153 L N -0.077 121.127 121.223 -0.032 0.000 2.456 153 L HA 0.349 4.828 4.340 0.232 0.000 0.257 153 L C 2.330 179.285 176.870 0.142 0.000 1.162 153 L CA -0.011 54.803 54.840 -0.044 0.000 0.808 153 L CB 0.724 42.648 42.059 -0.225 0.000 1.136 153 L HN 0.796 nan 8.230 nan 0.000 0.466 154 T N 1.178 115.794 114.554 0.104 0.000 2.759 154 T HA -0.151 4.338 4.350 0.232 0.000 0.269 154 T C 1.593 176.494 174.700 0.336 0.000 1.042 154 T CA 1.710 63.939 62.100 0.215 0.000 1.140 154 T CB -0.290 68.652 68.868 0.122 0.000 0.864 154 T HN 0.564 nan 8.240 nan 0.000 0.455 155 L N 0.453 121.769 121.223 0.154 0.000 2.456 155 L HA 0.150 4.629 4.340 0.232 0.000 0.224 155 L C 1.355 178.261 176.870 0.061 0.000 1.148 155 L CA 1.421 56.318 54.840 0.094 0.000 0.825 155 L CB -0.805 41.225 42.059 -0.049 0.000 0.937 155 L HN -0.054 nan 8.230 nan 0.000 0.450 156 D N -0.750 119.696 120.400 0.075 0.000 2.363 156 D HA -0.088 4.691 4.640 0.232 0.000 0.220 156 D C 1.163 177.336 176.300 -0.213 0.000 0.994 156 D CA 0.928 54.873 54.000 -0.093 0.000 0.890 156 D CB -0.079 40.623 40.800 -0.163 0.000 0.906 156 D HN 0.613 nan 8.370 nan 0.000 0.530 157 W N 0.297 121.707 121.300 0.184 0.000 3.127 157 W HA 0.248 5.048 4.660 0.233 0.000 0.344 157 W C 0.297 177.021 176.519 0.341 0.000 1.151 157 W CA -0.606 56.906 57.345 0.278 0.000 1.765 157 W CB 0.121 29.777 29.460 0.328 0.000 1.085 157 W HN -0.175 nan 8.180 nan 0.000 0.596 158 L N 2.552 123.972 121.223 0.329 0.000 2.367 158 L HA 0.170 4.649 4.340 0.232 0.000 0.275 158 L C 0.964 177.976 176.870 0.237 0.000 1.129 158 L CA 0.465 55.300 54.840 -0.008 0.000 0.839 158 L CB 0.420 42.365 42.059 -0.189 0.000 1.133 158 L HN 0.254 nan 8.230 nan 0.000 0.453 159 I N 1.213 121.909 120.570 0.210 0.000 4.327 159 I HA 0.666 4.975 4.170 0.232 0.000 0.331 159 I C 0.547 176.622 176.117 -0.070 0.000 1.348 159 I CA 0.116 61.529 61.300 0.189 0.000 1.152 159 I CB 0.290 38.347 38.000 0.095 0.000 1.151 159 I HN 0.613 nan 8.210 nan 0.000 0.410 160 G N 0.998 109.809 108.800 0.018 0.000 2.356 160 G HA2 0.724 4.823 3.960 0.232 0.000 0.294 160 G HA3 0.724 4.823 3.960 0.232 0.000 0.294 160 G C -2.071 172.810 174.900 -0.031 0.000 1.423 160 G CA -0.146 44.829 45.100 -0.209 0.000 0.806 160 G HN 0.565 nan 8.290 nan 0.000 0.527 161 A N -0.882 121.797 122.820 -0.235 0.000 2.597 161 A HA 0.832 5.291 4.320 0.232 0.000 0.292 161 A C -0.746 176.703 177.584 -0.227 0.000 1.057 161 A CA -0.301 51.632 52.037 -0.174 0.000 0.674 161 A CB 1.373 20.283 19.000 -0.149 0.000 1.278 161 A HN 1.246 nan 8.150 nan 0.000 0.416 162 T N 1.562 116.040 114.554 -0.128 0.000 2.770 162 T HA 0.614 5.104 4.350 0.232 0.000 0.283 162 T C -0.115 174.514 174.700 -0.118 0.000 0.988 162 T CA 0.004 62.075 62.100 -0.048 0.000 0.957 162 T CB 0.696 69.573 68.868 0.015 0.000 0.930 162 T HN 1.809 nan 8.240 nan 0.000 0.443 163 V N 1.354 121.219 119.914 -0.083 0.000 3.102 163 V HA 0.899 5.158 4.120 0.232 0.000 0.312 163 V C -0.859 175.230 176.094 -0.009 0.000 1.135 163 V CA -0.924 61.328 62.300 -0.081 0.000 1.022 163 V CB 2.053 33.822 31.823 -0.090 0.000 1.056 163 V HN 0.512 nan 8.190 nan 0.000 0.436 164 V N 3.696 123.615 119.914 0.008 0.000 2.417 164 V HA 0.504 4.763 4.120 0.232 0.000 0.291 164 V C 0.191 176.408 176.094 0.206 0.000 1.024 164 V CA -0.436 61.914 62.300 0.083 0.000 0.861 164 V CB 1.210 33.073 31.823 0.067 0.000 0.985 164 V HN 0.827 nan 8.190 nan 0.000 0.436 165 L N 3.072 124.440 121.223 0.242 0.000 2.448 165 L HA 0.497 4.976 4.340 0.232 0.000 0.258 165 L C 1.810 178.855 176.870 0.292 0.000 1.104 165 L CA -0.409 54.627 54.840 0.326 0.000 0.800 165 L CB 0.719 42.914 42.059 0.226 0.000 1.241 165 L HN 0.711 nan 8.230 nan 0.000 0.472 166 A N 0.380 123.192 122.820 -0.014 0.000 2.125 166 A HA -0.161 4.298 4.320 0.232 0.000 0.219 166 A C 1.223 178.679 177.584 -0.214 0.000 1.156 166 A CA 1.574 53.290 52.037 -0.536 0.000 0.671 166 A CB -0.660 17.930 19.000 -0.684 0.000 0.794 166 A HN 0.875 nan 8.150 nan 0.000 0.459 167 D N -2.517 117.848 120.400 -0.057 0.000 2.388 167 D HA 0.413 5.192 4.640 0.232 0.000 0.221 167 D C 0.701 177.012 176.300 0.017 0.000 1.133 167 D CA 0.510 54.492 54.000 -0.029 0.000 0.831 167 D CB -0.266 40.523 40.800 -0.018 0.000 0.962 167 D HN 0.896 nan 8.370 nan 0.000 0.502 168 A N -0.051 122.804 122.820 0.058 0.000 3.172 168 A HA -0.198 4.261 4.320 0.232 0.000 0.263 168 A C 0.891 178.519 177.584 0.074 0.000 1.215 168 A CA 0.899 52.985 52.037 0.082 0.000 1.065 168 A CB -2.632 16.401 19.000 0.054 0.000 1.148 168 A HN 0.808 nan 8.150 nan 0.000 0.904 169 S N -0.755 114.990 115.700 0.076 0.000 2.603 169 S HA 0.728 5.337 4.470 0.232 0.000 0.268 169 S C -0.002 174.647 174.600 0.080 0.000 1.317 169 S CA -0.019 58.223 58.200 0.070 0.000 1.012 169 S CB 1.299 64.541 63.200 0.070 0.000 0.926 169 S HN 0.818 nan 8.310 nan 0.000 0.539 170 I N 1.694 122.303 120.570 0.064 0.000 2.436 170 I HA 0.541 4.850 4.170 0.232 0.000 0.289 170 I C -0.426 175.728 176.117 0.062 0.000 1.010 170 I CA -0.939 60.396 61.300 0.057 0.000 1.098 170 I CB 1.823 39.848 38.000 0.041 0.000 1.266 170 I HN 0.717 nan 8.210 nan 0.000 0.434 171 V N 2.186 122.137 119.914 0.062 0.000 3.130 171 V HA 0.567 4.826 4.120 0.232 0.000 0.310 171 V C -1.056 175.078 176.094 0.066 0.000 1.158 171 V CA -0.676 61.667 62.300 0.072 0.000 1.029 171 V CB 2.111 33.985 31.823 0.085 0.000 1.057 171 V HN 0.769 nan 8.190 nan 0.000 0.436 172 H N 1.282 120.344 119.070 -0.013 0.000 2.472 172 H HA 0.818 5.514 4.556 0.232 0.000 0.338 172 H C -1.108 174.187 175.328 -0.054 0.000 1.133 172 H CA 0.004 56.027 56.048 -0.041 0.000 1.216 172 H CB 2.079 31.812 29.762 -0.049 0.000 1.497 172 H HN 0.954 nan 8.280 nan 0.000 0.500 173 V N 1.944 121.427 119.914 -0.718 0.000 2.823 173 V HA 0.794 5.054 4.120 0.232 0.000 0.312 173 V C -0.479 175.130 176.094 -0.808 0.000 1.072 173 V CA -0.282 61.739 62.300 -0.465 0.000 0.937 173 V CB 1.358 33.096 31.823 -0.143 0.000 1.013 173 V HN 0.965 nan 8.190 nan 0.000 0.430 174 S N 1.011 116.223 115.700 -0.814 0.000 2.669 174 S HA 0.411 5.020 4.470 0.232 0.000 0.266 174 S C 0.257 174.357 174.600 -0.833 0.000 1.149 174 S CA -0.150 57.240 58.200 -1.349 0.000 0.842 174 S CB 1.379 64.228 63.200 -0.585 0.000 1.160 174 S HN 0.756 nan 8.310 nan 0.000 0.487 175 E N 0.601 120.474 120.200 -0.545 0.000 2.409 175 E HA -0.030 4.459 4.350 0.232 0.000 0.198 175 E C 1.093 177.669 176.600 -0.041 0.000 1.024 175 E CA 1.488 57.862 56.400 -0.044 0.000 0.861 175 E CB -0.163 29.572 29.700 0.058 0.000 0.788 175 E HN 0.759 nan 8.360 nan 0.000 0.521 176 T N -2.771 111.725 114.554 -0.097 0.000 3.040 176 T HA 0.162 4.651 4.350 0.232 0.000 0.266 176 T C 0.255 174.936 174.700 -0.032 0.000 1.005 176 T CA -0.428 61.646 62.100 -0.044 0.000 0.906 176 T CB 0.495 69.341 68.868 -0.037 0.000 1.082 176 T HN -0.064 nan 8.240 nan 0.000 0.531 177 E N 1.264 121.431 120.200 -0.056 0.000 2.265 177 E HA 0.370 4.859 4.350 0.232 0.000 0.262 177 E C -0.975 175.617 176.600 -0.014 0.000 0.889 177 E CA -0.603 55.790 56.400 -0.013 0.000 0.789 177 E CB 0.597 30.315 29.700 0.031 0.000 1.221 177 E HN 0.341 nan 8.360 nan 0.000 0.414 178 N N 2.754 121.481 118.700 0.046 0.000 2.725 178 N HA -0.304 4.575 4.740 0.232 0.000 0.251 178 N C 0.672 176.229 175.510 0.078 0.000 1.031 178 N CA 0.400 53.507 53.050 0.095 0.000 0.720 178 N CB -0.582 37.945 38.487 0.067 0.000 0.930 178 N HN 0.572 nan 8.380 nan 0.000 0.543 179 A N 0.497 123.366 122.820 0.081 0.000 1.986 179 A HA -0.272 4.187 4.320 0.232 0.000 0.220 179 A C 1.999 179.681 177.584 0.164 0.000 1.171 179 A CA 2.092 54.205 52.037 0.127 0.000 0.640 179 A CB -0.246 18.802 19.000 0.080 0.000 0.811 179 A HN 0.667 nan 8.150 nan 0.000 0.451 180 D N 0.015 120.487 120.400 0.119 0.000 2.117 180 D HA -0.152 4.627 4.640 0.232 0.000 0.198 180 D C 1.705 178.074 176.300 0.115 0.000 0.982 180 D CA 1.278 55.343 54.000 0.109 0.000 0.828 180 D CB -0.866 40.011 40.800 0.127 0.000 0.967 180 D HN 0.347 nan 8.370 nan 0.000 0.464 181 L N -0.662 120.545 121.223 -0.027 0.000 2.093 181 L HA 0.040 4.519 4.340 0.232 0.000 0.208 181 L C 2.153 178.961 176.870 -0.104 0.000 1.085 181 L CA 1.179 55.843 54.840 -0.293 0.000 0.755 181 L CB -0.909 40.676 42.059 -0.791 0.000 0.904 181 L HN -0.033 nan 8.230 nan 0.000 0.435 182 F N -1.156 118.717 119.950 -0.128 0.000 2.134 182 F HA -0.243 4.421 4.527 0.230 0.000 0.299 182 F C 2.171 177.955 175.800 -0.026 0.000 1.097 182 F CA 1.723 59.670 58.000 -0.089 0.000 1.264 182 F CB -0.746 38.218 39.000 -0.061 0.000 1.001 182 F HN 0.331 nan 8.300 nan 0.000 0.479 183 W N 0.795 121.997 121.300 -0.164 0.000 2.355 183 W HA -0.141 4.667 4.660 0.247 0.000 0.309 183 W C 2.374 178.696 176.519 -0.329 0.000 1.206 183 W CA 2.738 59.945 57.345 -0.230 0.000 1.284 183 W CB -0.696 28.696 29.460 -0.113 0.000 1.145 183 W HN 0.040 nan 8.180 nan 0.000 0.502 184 A N 0.077 122.815 122.820 -0.138 0.000 1.933 184 A HA -0.158 4.301 4.320 0.232 0.000 0.218 184 A C 2.020 179.154 177.584 -0.750 0.000 1.175 184 A CA 1.689 53.348 52.037 -0.631 0.000 0.628 184 A CB -1.032 17.371 19.000 -0.996 0.000 0.814 184 A HN 0.392 nan 8.150 nan 0.000 0.444 185 L N -0.991 119.927 121.223 -0.508 0.000 2.201 185 L HA -0.068 4.411 4.340 0.232 0.000 0.212 185 L C 1.206 177.901 176.870 -0.292 0.000 1.105 185 L CA 0.592 55.241 54.840 -0.320 0.000 0.775 185 L CB -0.240 41.711 42.059 -0.179 0.000 0.913 185 L HN 0.244 nan 8.230 nan 0.000 0.440 186 R N 0.499 120.738 120.500 -0.436 0.000 3.701 186 R HA 0.228 4.707 4.340 0.232 0.000 0.210 186 R C 0.709 176.831 176.300 -0.296 0.000 1.598 186 R CA 0.547 56.421 56.100 -0.377 0.000 1.427 186 R CB -0.037 29.957 30.300 -0.510 0.000 1.339 186 R HN 0.348 nan 8.270 nan 0.000 0.720 187 G N -0.180 108.542 108.800 -0.130 0.000 2.336 187 G HA2 -0.227 3.872 3.960 0.232 0.000 0.194 187 G HA3 -0.227 3.872 3.960 0.232 0.000 0.194 187 G C 0.888 175.867 174.900 0.132 0.000 0.999 187 G CA -0.279 44.861 45.100 0.067 0.000 0.669 187 G HN 0.573 nan 8.290 nan 0.000 0.482 188 G N 0.483 109.171 108.800 -0.187 0.000 2.776 188 G HA2 0.493 4.592 3.960 0.232 0.000 0.209 188 G HA3 0.493 4.592 3.960 0.232 0.000 0.209 188 G C 1.620 176.429 174.900 -0.151 0.000 1.145 188 G CA 1.745 46.619 45.100 -0.375 0.000 0.791 188 G HN 2.066 nan 8.290 nan 0.000 0.530 189 G N -0.968 107.888 108.800 0.093 0.000 2.525 189 G HA2 0.233 4.333 3.960 0.232 0.000 0.248 189 G HA3 0.233 4.333 3.960 0.232 0.000 0.248 189 G C 0.582 175.529 174.900 0.078 0.000 1.238 189 G CA -0.080 45.040 45.100 0.034 0.000 0.926 189 G HN 1.172 nan 8.290 nan 0.000 0.574 190 G N -1.724 107.066 108.800 -0.016 0.000 2.502 190 G HA2 0.663 4.762 3.960 0.232 0.000 0.305 190 G HA3 0.663 4.762 3.960 0.232 0.000 0.305 190 G C 1.382 176.271 174.900 -0.017 0.000 1.190 190 G CA 1.296 46.446 45.100 0.084 0.000 0.933 190 G HN 2.589 nan 8.290 nan 0.000 0.503 191 G N -1.370 107.449 108.800 0.031 0.000 2.175 191 G HA2 -0.272 3.827 3.960 0.232 0.000 0.244 191 G HA3 -0.272 3.827 3.960 0.232 0.000 0.244 191 G C 0.839 175.708 174.900 -0.053 0.000 0.982 191 G CA 0.748 45.843 45.100 -0.009 0.000 0.641 191 G HN 0.474 nan 8.290 nan 0.000 0.527 192 F N 1.040 121.043 119.950 0.087 0.000 2.374 192 F HA 0.633 5.296 4.527 0.226 0.000 0.291 192 F C 1.569 177.493 175.800 0.207 0.000 1.084 192 F CA 1.586 59.648 58.000 0.105 0.000 1.413 192 F CB 0.404 39.393 39.000 -0.019 0.000 1.099 192 F HN 0.646 nan 8.300 nan 0.000 0.534 193 A N -0.553 122.433 122.820 0.276 0.000 2.544 193 A HA 0.592 5.051 4.320 0.232 0.000 0.291 193 A C -1.601 175.858 177.584 -0.209 0.000 1.055 193 A CA -0.687 51.428 52.037 0.132 0.000 0.651 193 A CB 0.377 19.443 19.000 0.111 0.000 1.296 193 A HN -0.016 nan 8.150 nan 0.000 0.431 194 I N 1.474 121.857 120.570 -0.312 0.000 2.330 194 I HA 0.351 4.660 4.170 0.232 0.000 0.289 194 I C -0.576 175.431 176.117 -0.184 0.000 1.001 194 I CA -0.862 60.252 61.300 -0.310 0.000 1.193 194 I CB 1.623 39.388 38.000 -0.392 0.000 1.345 194 I HN 0.337 nan 8.210 nan 0.000 0.461 195 V N 5.664 125.461 119.914 -0.196 0.000 2.455 195 V HA 0.036 4.295 4.120 0.232 0.000 0.273 195 V C 1.082 176.997 176.094 -0.298 0.000 1.045 195 V CA 0.244 62.335 62.300 -0.348 0.000 0.976 195 V CB 1.274 32.651 31.823 -0.744 0.000 0.993 195 V HN 0.918 nan 8.190 nan 0.000 0.475 196 S N 3.492 119.049 115.700 -0.238 0.000 2.404 196 S HA 0.086 4.695 4.470 0.232 0.000 0.223 196 S C 0.633 175.150 174.600 -0.138 0.000 1.040 196 S CA 0.589 58.706 58.200 -0.137 0.000 0.957 196 S CB 0.138 63.290 63.200 -0.080 0.000 0.826 196 S HN 0.857 nan 8.310 nan 0.000 0.491 197 E N -0.796 119.273 120.200 -0.219 0.000 2.321 197 E HA 0.415 4.904 4.350 0.232 0.000 0.278 197 E C -1.884 174.578 176.600 -0.229 0.000 0.902 197 E CA -0.640 55.688 56.400 -0.120 0.000 0.758 197 E CB 1.048 30.743 29.700 -0.009 0.000 1.213 197 E HN 0.231 nan 8.360 nan 0.000 0.426 198 F N 1.634 121.632 119.950 0.080 0.000 2.458 198 F HA 0.392 5.057 4.527 0.231 0.000 0.330 198 F C 0.202 176.000 175.800 -0.004 0.000 1.082 198 F CA -0.534 57.459 58.000 -0.012 0.000 0.995 198 F CB 1.763 40.782 39.000 0.032 0.000 1.170 198 F HN 0.320 nan 8.300 nan 0.000 0.478 199 E N 2.509 122.746 120.200 0.062 0.000 2.185 199 E HA 0.422 4.911 4.350 0.232 0.000 0.261 199 E C -1.531 175.053 176.600 -0.026 0.000 0.879 199 E CA -0.491 55.963 56.400 0.089 0.000 0.756 199 E CB 1.610 31.366 29.700 0.095 0.000 1.152 199 E HN 0.313 nan 8.360 nan 0.000 0.416 200 F N 1.357 121.433 119.950 0.210 0.000 2.532 200 F HA 0.332 4.998 4.527 0.233 0.000 0.321 200 F C 0.647 176.572 175.800 0.208 0.000 1.089 200 F CA -0.696 57.437 58.000 0.221 0.000 0.926 200 F CB 1.621 40.731 39.000 0.184 0.000 1.168 200 F HN 0.312 nan 8.300 nan 0.000 0.459 201 N N -0.024 118.987 118.700 0.518 0.000 2.445 201 N HA 0.605 5.484 4.740 0.232 0.000 0.264 201 N C -0.758 175.048 175.510 0.493 0.000 1.227 201 N CA -0.225 53.095 53.050 0.450 0.000 0.963 201 N CB 1.137 39.901 38.487 0.461 0.000 1.188 201 N HN 0.709 nan 8.380 nan 0.000 0.491 202 T N -1.577 113.144 114.554 0.279 0.000 2.864 202 T HA 0.610 5.099 4.350 0.232 0.000 0.299 202 T C -0.884 173.743 174.700 -0.121 0.000 1.166 202 T CA -0.871 61.149 62.100 -0.134 0.000 1.007 202 T CB 0.875 69.594 68.868 -0.247 0.000 1.219 202 T HN 0.357 nan 8.240 nan 0.000 0.506 203 F N -0.876 118.763 119.950 -0.517 0.000 2.556 203 F HA 0.781 5.447 4.527 0.231 0.000 0.327 203 F C 0.159 175.733 175.800 -0.378 0.000 1.059 203 F CA -1.469 56.289 58.000 -0.403 0.000 0.953 203 F CB 1.060 39.682 39.000 -0.631 0.000 1.227 203 F HN 0.836 nan 8.300 nan 0.000 0.478 204 E N 1.592 121.759 120.200 -0.055 0.000 2.376 204 E HA 0.391 4.880 4.350 0.232 0.000 0.266 204 E C -0.243 176.242 176.600 -0.192 0.000 1.009 204 E CA -0.544 55.777 56.400 -0.132 0.000 0.902 204 E CB 0.951 30.627 29.700 -0.041 0.000 0.972 204 E HN 0.951 nan 8.360 nan 0.000 0.439 205 A N 6.726 129.348 122.820 -0.331 0.000 2.561 205 A HA 0.127 4.586 4.320 0.232 0.000 0.251 205 A C -2.011 175.482 177.584 -0.152 0.000 1.062 205 A CA -1.017 50.762 52.037 -0.430 0.000 0.761 205 A CB -0.302 18.531 19.000 -0.278 0.000 0.986 205 A HN 0.532 nan 8.150 nan 0.000 0.510 206 P HA -0.024 nan 4.420 nan 0.000 0.266 206 P C 0.457 177.802 177.300 0.075 0.000 1.195 206 P CA 0.146 63.290 63.100 0.075 0.000 0.768 206 P CB 0.611 32.431 31.700 0.200 0.000 0.838 207 E N 3.148 123.384 120.200 0.060 0.000 2.150 207 E HA -0.057 4.432 4.350 0.232 0.000 0.193 207 E C 0.689 177.322 176.600 0.056 0.000 0.985 207 E CA 0.590 57.020 56.400 0.050 0.000 0.814 207 E CB 0.144 29.866 29.700 0.036 0.000 0.752 207 E HN 0.435 nan 8.360 nan 0.000 0.466 208 I N 0.461 121.064 120.570 0.055 0.000 2.692 208 I HA 0.324 4.633 4.170 0.232 0.000 0.293 208 I C -1.799 174.323 176.117 0.008 0.000 1.200 208 I CA -1.135 60.189 61.300 0.040 0.000 1.036 208 I CB 1.956 39.980 38.000 0.039 0.000 1.258 208 I HN -0.044 nan 8.210 nan 0.000 0.421 209 I N 5.676 126.240 120.570 -0.009 0.000 2.569 209 I HA 0.325 4.634 4.170 0.232 0.000 0.290 209 I C -0.559 175.549 176.117 -0.016 0.000 1.088 209 I CA -0.392 60.857 61.300 -0.086 0.000 1.047 209 I CB 2.199 40.120 38.000 -0.133 0.000 1.237 209 I HN 0.489 nan 8.210 nan 0.000 0.421 210 T N 4.335 118.927 114.554 0.064 0.000 2.756 210 T HA 0.419 4.908 4.350 0.232 0.000 0.290 210 T C 0.371 175.147 174.700 0.128 0.000 0.985 210 T CA -0.460 61.711 62.100 0.118 0.000 0.955 210 T CB 1.060 70.064 68.868 0.228 0.000 0.930 210 T HN 0.712 nan 8.240 nan 0.000 0.451 211 T N 1.710 116.277 114.554 0.022 0.000 2.909 211 T HA 0.728 5.218 4.350 0.232 0.000 0.286 211 T C -0.616 174.103 174.700 0.032 0.000 1.002 211 T CA -0.724 61.349 62.100 -0.043 0.000 1.074 211 T CB 0.681 69.425 68.868 -0.207 0.000 0.984 211 T HN 0.658 nan 8.240 nan 0.000 0.495 212 Y N -0.736 119.516 120.300 -0.082 0.000 2.655 212 Y HA 0.747 5.436 4.550 0.232 0.000 0.336 212 Y C -1.109 174.750 175.900 -0.068 0.000 1.154 212 Y CA -1.357 56.696 58.100 -0.079 0.000 1.055 212 Y CB 1.699 40.120 38.460 -0.064 0.000 1.295 212 Y HN 0.888 nan 8.280 nan 0.000 0.465 213 Q N 1.635 121.452 119.800 0.028 0.000 2.320 213 Q HA 0.683 5.162 4.340 0.232 0.000 0.272 213 Q C -2.495 173.496 176.000 -0.015 0.000 1.023 213 Q CA -0.896 54.879 55.803 -0.048 0.000 0.855 213 Q CB 3.107 31.780 28.738 -0.108 0.000 1.367 213 Q HN 0.806 nan 8.270 nan 0.000 0.406 214 V N 2.641 122.493 119.914 -0.104 0.000 2.487 214 V HA 0.475 4.734 4.120 0.232 0.000 0.298 214 V C -0.527 175.272 176.094 -0.492 0.000 1.028 214 V CA -0.420 61.628 62.300 -0.420 0.000 0.860 214 V CB 1.977 33.248 31.823 -0.919 0.000 0.991 214 V HN 0.836 nan 8.190 nan 0.000 0.427 215 T N 3.719 118.016 114.554 -0.428 0.000 2.749 215 T HA 0.499 4.988 4.350 0.232 0.000 0.287 215 T C 0.274 174.686 174.700 -0.480 0.000 0.970 215 T CA -0.322 61.556 62.100 -0.369 0.000 0.980 215 T CB 1.141 69.869 68.868 -0.233 0.000 0.924 215 T HN 0.908 nan 8.240 nan 0.000 0.456 216 T N 0.142 114.347 114.554 -0.582 0.000 2.944 216 T HA 0.595 5.084 4.350 0.232 0.000 0.284 216 T C -0.073 174.367 174.700 -0.432 0.000 1.010 216 T CA -0.718 60.914 62.100 -0.781 0.000 1.025 216 T CB 1.356 69.228 68.868 -1.661 0.000 1.079 216 T HN 0.335 nan 8.240 nan 0.000 0.516 217 T N 2.498 116.881 114.554 -0.286 0.000 3.410 217 T HA 0.310 4.799 4.350 0.232 0.000 0.328 217 T C -1.359 173.506 174.700 0.275 0.000 1.567 217 T CA -0.516 61.591 62.100 0.012 0.000 1.626 217 T CB -0.303 68.585 68.868 0.034 0.000 0.939 217 T HN 0.536 nan 8.240 nan 0.000 0.656 218 W N 3.687 125.075 121.300 0.146 0.000 2.478 218 W HA 0.456 5.255 4.660 0.231 0.000 0.318 218 W C 0.435 177.234 176.519 0.467 0.000 1.062 218 W CA -1.925 55.553 57.345 0.222 0.000 1.210 218 W CB 0.524 30.027 29.460 0.071 0.000 1.325 218 W HN 0.451 nan 8.180 nan 0.000 0.496 219 N N 0.973 120.001 118.700 0.547 0.000 2.431 219 N HA 0.248 5.127 4.740 0.232 0.000 0.289 219 N C 1.229 176.899 175.510 0.267 0.000 1.277 219 N CA -0.449 52.851 53.050 0.417 0.000 0.972 219 N CB 0.572 39.172 38.487 0.188 0.000 1.143 219 N HN 0.379 nan 8.380 nan 0.000 0.578 220 R N -0.222 120.036 120.500 -0.403 0.000 2.080 220 R HA -0.188 4.291 4.340 0.232 0.000 0.236 220 R C 1.799 177.986 176.300 -0.189 0.000 1.137 220 R CA 1.819 57.448 56.100 -0.785 0.000 0.943 220 R CB -0.323 29.404 30.300 -0.956 0.000 0.846 220 R HN 0.730 nan 8.270 nan 0.000 0.431 221 K N 0.287 120.614 120.400 -0.122 0.000 2.103 221 K HA -0.204 4.255 4.320 0.232 0.000 0.207 221 K C 2.073 178.638 176.600 -0.058 0.000 1.048 221 K CA 1.885 58.135 56.287 -0.061 0.000 0.930 221 K CB 0.023 32.491 32.500 -0.053 0.000 0.716 221 K HN 0.374 nan 8.250 nan 0.000 0.444 222 Q N -1.016 118.753 119.800 -0.052 0.000 2.172 222 Q HA -0.154 4.325 4.340 0.232 0.000 0.200 222 Q C 1.864 177.620 176.000 -0.408 0.000 0.964 222 Q CA 1.284 56.930 55.803 -0.261 0.000 0.855 222 Q CB -0.096 28.507 28.738 -0.225 0.000 0.918 222 Q HN 0.460 nan 8.270 nan 0.000 0.444 223 H N -0.179 118.853 119.070 -0.064 0.000 2.293 223 H HA -0.116 4.579 4.556 0.232 0.000 0.300 223 H C 2.066 177.387 175.328 -0.012 0.000 1.082 223 H CA 1.695 57.838 56.048 0.158 0.000 1.308 223 H CB -0.094 29.921 29.762 0.422 0.000 1.375 223 H HN -0.017 nan 8.280 nan 0.000 0.495 224 V N 0.412 120.406 119.914 0.134 0.000 2.295 224 V HA -0.285 3.974 4.120 0.232 0.000 0.246 224 V C 2.577 178.651 176.094 -0.033 0.000 1.049 224 V CA 1.806 64.152 62.300 0.077 0.000 1.024 224 V CB -1.100 30.767 31.823 0.073 0.000 0.648 224 V HN 0.592 nan 8.190 nan 0.000 0.447 225 A N 0.430 123.177 122.820 -0.122 0.000 1.933 225 A HA -0.061 4.398 4.320 0.232 0.000 0.218 225 A C 2.399 179.845 177.584 -0.229 0.000 1.175 225 A CA 1.893 53.840 52.037 -0.150 0.000 0.628 225 A CB -1.158 17.740 19.000 -0.171 0.000 0.814 225 A HN 0.535 nan 8.150 nan 0.000 0.444 226 G N -0.209 108.297 108.800 -0.490 0.000 2.402 226 G HA2 -0.130 3.969 3.960 0.232 0.000 0.216 226 G HA3 -0.130 3.969 3.960 0.232 0.000 0.216 226 G C 1.546 176.334 174.900 -0.187 0.000 1.162 226 G CA 0.977 45.724 45.100 -0.587 0.000 0.777 226 G HN 0.423 nan 8.290 nan 0.000 0.539 227 L N -0.125 121.007 121.223 -0.152 0.000 2.093 227 L HA -0.031 4.448 4.340 0.232 0.000 0.208 227 L C 2.949 179.808 176.870 -0.018 0.000 1.085 227 L CA 1.142 55.889 54.840 -0.154 0.000 0.755 227 L CB -0.245 41.689 42.059 -0.208 0.000 0.904 227 L HN 0.172 nan 8.230 nan 0.000 0.435 228 K N -0.019 120.395 120.400 0.024 0.000 2.057 228 K HA -0.137 4.322 4.320 0.232 0.000 0.207 228 K C 2.253 178.920 176.600 0.112 0.000 1.049 228 K CA 1.356 57.699 56.287 0.093 0.000 0.931 228 K CB -0.252 32.289 32.500 0.069 0.000 0.714 228 K HN 0.281 nan 8.250 nan 0.000 0.440 229 A N 1.285 124.144 122.820 0.065 0.000 1.873 229 A HA -0.122 4.337 4.320 0.232 0.000 0.215 229 A C 2.107 179.794 177.584 0.172 0.000 1.186 229 A CA 1.221 53.315 52.037 0.096 0.000 0.616 229 A CB -0.639 18.389 19.000 0.046 0.000 0.823 229 A HN 0.160 nan 8.150 nan 0.000 0.442 230 L N -0.775 120.532 121.223 0.140 0.000 2.131 230 L HA -0.239 4.241 4.340 0.232 0.000 0.210 230 L C 2.862 180.030 176.870 0.497 0.000 1.092 230 L CA 1.718 56.721 54.840 0.272 0.000 0.759 230 L CB -0.391 41.730 42.059 0.103 0.000 0.903 230 L HN 0.620 nan 8.230 nan 0.000 0.435 231 Q N 0.004 120.046 119.800 0.402 0.000 2.046 231 Q HA -0.218 4.261 4.340 0.232 0.000 0.200 231 Q C 1.698 177.872 176.000 0.290 0.000 0.975 231 Q CA 1.719 57.824 55.803 0.502 0.000 0.836 231 Q CB 0.117 29.177 28.738 0.537 0.000 0.896 231 Q HN 0.455 nan 8.270 nan 0.000 0.428 232 D N -0.367 120.186 120.400 0.256 0.000 2.117 232 D HA -0.180 4.599 4.640 0.232 0.000 0.197 232 D C 1.394 177.827 176.300 0.222 0.000 0.987 232 D CA 1.027 55.142 54.000 0.191 0.000 0.829 232 D CB -0.433 40.471 40.800 0.172 0.000 0.961 232 D HN 0.442 nan 8.370 nan 0.000 0.460 233 W N 2.138 123.503 121.300 0.108 0.000 2.358 233 W HA -0.115 4.685 4.660 0.233 0.000 0.303 233 W C 2.426 179.023 176.519 0.130 0.000 1.208 233 W CA 2.208 59.618 57.345 0.109 0.000 1.274 233 W CB -0.353 29.176 29.460 0.115 0.000 1.138 233 W HN -0.048 nan 8.180 nan 0.000 0.515 234 A N -0.095 122.863 122.820 0.230 0.000 1.908 234 A HA -0.279 4.180 4.320 0.232 0.000 0.218 234 A C 1.899 179.390 177.584 -0.156 0.000 1.181 234 A CA 2.193 54.233 52.037 0.005 0.000 0.627 234 A CB -1.012 18.029 19.000 0.069 0.000 0.818 234 A HN 0.462 nan 8.150 nan 0.000 0.445 235 Q N -0.040 119.687 119.800 -0.122 0.000 2.137 235 Q HA -0.049 4.430 4.340 0.232 0.000 0.198 235 Q C 1.200 177.140 176.000 -0.099 0.000 0.960 235 Q CA 2.200 57.924 55.803 -0.132 0.000 0.847 235 Q CB -0.253 28.424 28.738 -0.103 0.000 0.915 235 Q HN 0.777 nan 8.270 nan 0.000 0.448 236 N N -2.388 116.267 118.700 -0.075 0.000 2.227 236 N HA 0.138 5.017 4.740 0.232 0.000 0.196 236 N C 0.416 175.873 175.510 -0.088 0.000 1.142 236 N CA 0.790 53.805 53.050 -0.058 0.000 0.887 236 N CB 0.953 39.438 38.487 -0.002 0.000 1.022 236 N HN 0.054 nan 8.380 nan 0.000 0.500 237 T N -0.398 114.038 114.554 -0.198 0.000 3.115 237 T HA 0.179 4.668 4.350 0.232 0.000 0.256 237 T C 0.513 174.948 174.700 -0.441 0.000 0.970 237 T CA -0.432 61.528 62.100 -0.234 0.000 1.010 237 T CB 0.354 69.183 68.868 -0.065 0.000 1.151 237 T HN 0.055 nan 8.240 nan 0.000 0.479 238 M N 4.039 123.039 119.600 -0.999 0.000 2.366 238 M HA 0.012 4.632 4.480 0.232 0.000 0.414 238 M C -2.575 173.532 176.300 -0.322 0.000 1.578 238 M CA -0.633 54.037 55.300 -1.050 0.000 0.892 238 M CB 0.221 32.075 32.600 -1.242 0.000 2.082 238 M HN -0.091 nan 8.290 nan 0.000 0.498 239 P HA 0.071 nan 4.420 nan 0.000 0.272 239 P C -0.293 177.093 177.300 0.142 0.000 1.223 239 P CA -0.264 62.863 63.100 0.045 0.000 0.784 239 P CB 0.607 32.393 31.700 0.143 0.000 0.923 240 R N 3.583 124.143 120.500 0.100 0.000 2.096 240 R HA -0.199 4.280 4.340 0.232 0.000 0.240 240 R C 1.581 177.924 176.300 0.071 0.000 1.139 240 R CA 2.020 58.159 56.100 0.065 0.000 0.952 240 R CB -1.058 29.186 30.300 -0.093 0.000 0.854 240 R HN 0.560 nan 8.270 nan 0.000 0.436 241 E N 0.361 120.559 120.200 -0.003 0.000 2.485 241 E HA -0.071 4.418 4.350 0.232 0.000 0.194 241 E C -0.455 176.257 176.600 0.186 0.000 1.098 241 E CA 0.077 56.437 56.400 -0.067 0.000 0.878 241 E CB -0.260 29.315 29.700 -0.208 0.000 0.939 241 E HN 0.266 nan 8.360 nan 0.000 0.503 242 L N 1.473 122.852 121.223 0.261 0.000 2.346 242 L HA 0.375 4.855 4.340 0.232 0.000 0.276 242 L C -0.690 176.247 176.870 0.112 0.000 1.006 242 L CA -0.517 54.532 54.840 0.349 0.000 0.817 242 L CB 2.145 44.408 42.059 0.339 0.000 1.272 242 L HN 0.111 nan 8.230 nan 0.000 0.421 243 S N 5.038 120.909 115.700 0.284 0.000 2.568 243 S HA 0.899 5.508 4.470 0.232 0.000 0.302 243 S C -0.596 174.184 174.600 0.300 0.000 1.082 243 S CA -0.784 57.563 58.200 0.246 0.000 1.009 243 S CB 1.732 65.169 63.200 0.395 0.000 1.069 243 S HN 0.866 nan 8.310 nan 0.000 0.500 244 M N 1.988 121.721 119.600 0.220 0.000 2.471 244 M HA 0.530 5.149 4.480 0.232 0.000 0.284 244 M C -1.992 174.428 176.300 0.199 0.000 1.203 244 M CA -0.429 54.935 55.300 0.105 0.000 0.915 244 M CB 2.140 34.530 32.600 -0.349 0.000 1.734 244 M HN 1.114 nan 8.290 nan 0.000 0.485 245 R N 3.775 124.432 120.500 0.261 0.000 2.668 245 R HA 0.734 5.213 4.340 0.232 0.000 0.272 245 R C -2.236 174.251 176.300 0.312 0.000 1.019 245 R CA -0.998 55.341 56.100 0.398 0.000 0.894 245 R CB 1.487 31.990 30.300 0.338 0.000 1.228 245 R HN 0.708 nan 8.270 nan 0.000 0.460 246 L N 2.145 123.585 121.223 0.360 0.000 2.282 246 L HA 0.433 4.912 4.340 0.232 0.000 0.288 246 L C 0.002 177.040 176.870 0.280 0.000 1.033 246 L CA -0.794 54.212 54.840 0.275 0.000 0.807 246 L CB 1.693 43.862 42.059 0.183 0.000 1.209 246 L HN 0.582 nan 8.230 nan 0.000 0.423 247 E N 4.982 125.311 120.200 0.215 0.000 2.130 247 E HA 0.468 4.958 4.350 0.232 0.000 0.284 247 E C -0.764 175.954 176.600 0.196 0.000 1.018 247 E CA -0.254 56.247 56.400 0.168 0.000 0.817 247 E CB 2.061 31.797 29.700 0.060 0.000 1.078 247 E HN 0.455 nan 8.360 nan 0.000 0.396 248 I N 3.331 124.069 120.570 0.279 0.000 2.509 248 I HA 0.272 4.581 4.170 0.232 0.000 0.293 248 I C -0.126 176.105 176.117 0.190 0.000 1.020 248 I CA -0.776 60.717 61.300 0.322 0.000 1.088 248 I CB 1.631 39.959 38.000 0.545 0.000 1.267 248 I HN 0.495 nan 8.210 nan 0.000 0.430 249 N N 3.694 122.383 118.700 -0.018 0.000 3.204 249 N HA 0.516 5.396 4.740 0.232 0.000 0.285 249 N C 0.325 175.593 175.510 -0.403 0.000 1.536 249 N CA -0.512 52.168 53.050 -0.617 0.000 0.832 249 N CB 0.789 39.007 38.487 -0.449 0.000 1.645 249 N HN 0.427 nan 8.380 nan 0.000 0.586 250 A N -0.598 121.894 122.820 -0.547 0.000 1.978 250 A HA -0.141 4.319 4.320 0.232 0.000 0.220 250 A C 0.675 178.233 177.584 -0.043 0.000 1.170 250 A CA 1.897 53.941 52.037 0.012 0.000 0.636 250 A CB -1.011 18.037 19.000 0.081 0.000 0.810 250 A HN 0.738 nan 8.150 nan 0.000 0.448 251 N N -1.929 116.730 118.700 -0.068 0.000 2.194 251 N HA 0.524 5.403 4.740 0.232 0.000 0.231 251 N C -0.363 175.155 175.510 0.013 0.000 1.247 251 N CA 0.673 53.705 53.050 -0.030 0.000 0.884 251 N CB 1.247 39.718 38.487 -0.027 0.000 1.146 251 N HN 0.490 nan 8.380 nan 0.000 0.516 252 A N 0.336 123.178 122.820 0.036 0.000 2.609 252 A HA 0.773 5.232 4.320 0.232 0.000 0.291 252 A C -1.994 175.660 177.584 0.118 0.000 1.096 252 A CA -0.596 51.471 52.037 0.050 0.000 0.684 252 A CB 1.259 20.249 19.000 -0.016 0.000 1.282 252 A HN 0.121 nan 8.150 nan 0.000 0.412 253 L N 1.725 122.977 121.223 0.048 0.000 2.611 253 L HA 0.509 4.989 4.340 0.232 0.000 0.263 253 L C -1.806 175.034 176.870 -0.051 0.000 0.969 253 L CA -0.477 54.402 54.840 0.065 0.000 0.894 253 L CB 1.461 43.548 42.059 0.048 0.000 1.229 253 L HN 0.759 nan 8.230 nan 0.000 0.416 254 N N 3.682 122.410 118.700 0.046 0.000 2.269 254 N HA 0.496 5.375 4.740 0.232 0.000 0.304 254 N C -1.604 174.051 175.510 0.241 0.000 1.072 254 N CA -0.416 52.648 53.050 0.022 0.000 0.802 254 N CB 1.748 40.214 38.487 -0.035 0.000 1.348 254 N HN 0.341 nan 8.380 nan 0.000 0.484 255 W N 1.134 122.377 121.300 -0.095 0.000 2.376 255 W HA 0.446 5.246 4.660 0.233 0.000 0.322 255 W C 0.704 177.188 176.519 -0.058 0.000 1.160 255 W CA -0.741 56.588 57.345 -0.027 0.000 1.218 255 W CB -0.100 29.361 29.460 0.002 0.000 1.205 255 W HN 0.521 nan 8.180 nan 0.000 0.559 256 E N 0.983 121.242 120.200 0.099 0.000 2.390 256 E HA 0.807 5.296 4.350 0.232 0.000 0.280 256 E C -0.364 175.952 176.600 -0.475 0.000 0.992 256 E CA -1.034 55.169 56.400 -0.328 0.000 0.790 256 E CB 2.104 31.736 29.700 -0.115 0.000 1.248 256 E HN 0.557 nan 8.360 nan 0.000 0.447 257 G N 0.927 109.072 108.800 -1.091 0.000 2.325 257 G HA2 0.288 4.387 3.960 0.232 0.000 0.295 257 G HA3 0.288 4.387 3.960 0.232 0.000 0.295 257 G C -1.780 172.796 174.900 -0.540 0.000 1.274 257 G CA -0.868 43.813 45.100 -0.698 0.000 0.857 257 G HN 0.428 nan 8.290 nan 0.000 0.499 258 N N -0.892 117.782 118.700 -0.044 0.000 2.335 258 N HA 0.772 5.651 4.740 0.232 0.000 0.304 258 N C -1.798 173.948 175.510 0.394 0.000 1.135 258 N CA -0.438 52.674 53.050 0.102 0.000 0.817 258 N CB 2.197 40.669 38.487 -0.025 0.000 1.294 258 N HN 0.457 nan 8.380 nan 0.000 0.497 259 F N 1.212 121.243 119.950 0.134 0.000 2.536 259 F HA 0.471 5.137 4.527 0.232 0.000 0.322 259 F C -1.077 174.786 175.800 0.104 0.000 1.144 259 F CA -1.157 56.956 58.000 0.189 0.000 0.924 259 F CB 0.580 39.662 39.000 0.136 0.000 1.181 259 F HN 0.386 nan 8.300 nan 0.000 0.438 260 F N 5.663 125.363 119.950 -0.417 0.000 2.661 260 F HA 0.529 5.195 4.527 0.232 0.000 0.356 260 F C 0.924 176.356 175.800 -0.613 0.000 1.244 260 F CA 0.416 58.218 58.000 -0.330 0.000 1.290 260 F CB -0.239 38.630 39.000 -0.218 0.000 1.677 260 F HN 0.656 nan 8.300 nan 0.000 0.649 261 G N 1.261 109.814 108.800 -0.412 0.000 2.341 261 G HA2 0.212 4.311 3.960 0.232 0.000 0.299 261 G HA3 0.212 4.311 3.960 0.232 0.000 0.299 261 G C -1.711 173.299 174.900 0.185 0.000 1.274 261 G CA -1.213 43.755 45.100 -0.220 0.000 0.853 261 G HN 0.352 nan 8.290 nan 0.000 0.493 262 N N -0.550 118.327 118.700 0.295 0.000 2.476 262 N HA 0.589 5.468 4.740 0.232 0.000 0.275 262 N C 1.341 176.996 175.510 0.241 0.000 1.190 262 N CA 0.384 53.570 53.050 0.228 0.000 0.977 262 N CB 1.734 40.301 38.487 0.134 0.000 1.200 262 N HN 0.873 nan 8.380 nan 0.000 0.515 263 A N 0.690 123.581 122.820 0.117 0.000 1.902 263 A HA -0.186 4.273 4.320 0.232 0.000 0.217 263 A C 1.831 179.403 177.584 -0.020 0.000 1.181 263 A CA 1.325 53.383 52.037 0.035 0.000 0.623 263 A CB -0.753 18.256 19.000 0.015 0.000 0.818 263 A HN 0.779 nan 8.150 nan 0.000 0.443 264 K N -0.401 120.004 120.400 0.008 0.000 2.063 264 K HA -0.154 4.305 4.320 0.232 0.000 0.208 264 K C 1.468 178.051 176.600 -0.029 0.000 1.048 264 K CA 1.484 57.764 56.287 -0.012 0.000 0.928 264 K CB -0.250 32.255 32.500 0.009 0.000 0.713 264 K HN 0.431 nan 8.250 nan 0.000 0.442 265 D N 0.942 121.352 120.400 0.016 0.000 2.144 265 D HA -0.127 4.652 4.640 0.232 0.000 0.200 265 D C 1.889 178.045 176.300 -0.240 0.000 0.978 265 D CA 0.691 54.696 54.000 0.008 0.000 0.833 265 D CB -0.129 40.804 40.800 0.221 0.000 0.961 265 D HN 0.025 nan 8.370 nan 0.000 0.470 266 L N 1.921 122.860 121.223 -0.473 0.000 2.046 266 L HA -0.184 4.295 4.340 0.232 0.000 0.208 266 L C 2.172 178.766 176.870 -0.460 0.000 1.077 266 L CA 1.846 56.169 54.840 -0.862 0.000 0.747 266 L CB -0.553 41.037 42.059 -0.782 0.000 0.896 266 L HN -0.018 nan 8.230 nan 0.000 0.432 267 K N -0.727 119.507 120.400 -0.276 0.000 2.147 267 K HA -0.199 4.260 4.320 0.232 0.000 0.205 267 K C 1.878 178.382 176.600 -0.159 0.000 1.049 267 K CA 1.652 57.820 56.287 -0.199 0.000 0.936 267 K CB -0.489 31.932 32.500 -0.132 0.000 0.722 267 K HN 0.323 nan 8.250 nan 0.000 0.446 268 K N 0.535 120.855 120.400 -0.134 0.000 2.288 268 K HA 0.026 4.485 4.320 0.232 0.000 0.201 268 K C 1.976 178.534 176.600 -0.070 0.000 1.048 268 K CA 0.985 57.224 56.287 -0.079 0.000 0.956 268 K CB -0.043 32.431 32.500 -0.043 0.000 0.746 268 K HN 0.248 nan 8.250 nan 0.000 0.461 269 I N 0.572 121.070 120.570 -0.120 0.000 2.494 269 I HA -0.174 4.135 4.170 0.232 0.000 0.250 269 I C 2.025 178.095 176.117 -0.079 0.000 1.112 269 I CA 0.705 61.975 61.300 -0.051 0.000 1.438 269 I CB -0.030 37.922 38.000 -0.079 0.000 1.111 269 I HN 0.049 nan 8.210 nan 0.000 0.431 270 L N 0.182 121.293 121.223 -0.186 0.000 2.093 270 L HA -0.193 4.286 4.340 0.232 0.000 0.208 270 L C 2.613 179.393 176.870 -0.149 0.000 1.085 270 L CA 1.292 56.009 54.840 -0.204 0.000 0.755 270 L CB -0.624 41.266 42.059 -0.282 0.000 0.904 270 L HN 0.305 nan 8.230 nan 0.000 0.435 271 Q N -0.003 119.722 119.800 -0.125 0.000 2.045 271 Q HA -0.216 4.263 4.340 0.232 0.000 0.206 271 Q C -0.279 175.684 176.000 -0.061 0.000 0.991 271 Q CA 1.885 57.633 55.803 -0.091 0.000 0.851 271 Q CB -1.200 27.494 28.738 -0.073 0.000 0.911 271 Q HN 0.426 nan 8.270 nan 0.000 0.418 272 P HA -0.173 nan 4.420 nan 0.000 0.215 272 P C 1.312 178.586 177.300 -0.043 0.000 1.157 272 P CA 0.968 64.056 63.100 -0.019 0.000 0.868 272 P CB -0.062 31.649 31.700 0.018 0.000 0.788 273 I N -1.711 118.775 120.570 -0.140 0.000 2.394 273 I HA -0.150 4.159 4.170 0.232 0.000 0.251 273 I C 2.034 178.161 176.117 0.017 0.000 1.136 273 I CA 1.506 62.660 61.300 -0.243 0.000 1.425 273 I CB -0.712 36.748 38.000 -0.900 0.000 1.079 273 I HN -0.150 nan 8.210 nan 0.000 0.425 274 M N -0.301 119.332 119.600 0.055 0.000 2.159 274 M HA -0.213 4.406 4.480 0.232 0.000 0.263 274 M C 2.148 178.505 176.300 0.094 0.000 1.063 274 M CA 1.709 57.069 55.300 0.099 0.000 1.110 274 M CB -0.323 32.206 32.600 -0.118 0.000 1.374 274 M HN 0.101 nan 8.290 nan 0.000 0.411 275 K N 0.265 120.687 120.400 0.036 0.000 2.025 275 K HA -0.106 4.354 4.320 0.232 0.000 0.207 275 K C 1.930 178.560 176.600 0.049 0.000 1.049 275 K CA 1.157 57.465 56.287 0.035 0.000 0.933 275 K CB -0.123 32.385 32.500 0.014 0.000 0.714 275 K HN 0.275 nan 8.250 nan 0.000 0.438 276 K N 0.615 121.041 120.400 0.044 0.000 2.147 276 K HA -0.084 4.375 4.320 0.232 0.000 0.205 276 K C 1.912 178.542 176.600 0.051 0.000 1.049 276 K CA 1.171 57.484 56.287 0.043 0.000 0.936 276 K CB -0.077 32.448 32.500 0.042 0.000 0.722 276 K HN 0.118 nan 8.250 nan 0.000 0.446 277 A N 0.440 123.324 122.820 0.107 0.000 2.235 277 A HA 0.135 4.594 4.320 0.232 0.000 0.208 277 A C 1.257 178.855 177.584 0.024 0.000 1.172 277 A CA 0.916 53.027 52.037 0.124 0.000 0.786 277 A CB -0.364 18.899 19.000 0.439 0.000 0.804 277 A HN 0.434 nan 8.150 nan 0.000 0.479 278 G N -2.605 106.220 108.800 0.043 0.000 2.131 278 G HA2 0.214 4.313 3.960 0.232 0.000 0.201 278 G HA3 0.214 4.313 3.960 0.232 0.000 0.201 278 G C 1.434 176.391 174.900 0.094 0.000 1.000 278 G CA 0.448 45.549 45.100 0.001 0.000 0.680 278 G HN 2.114 nan 8.290 nan 0.000 0.514 279 G N 0.778 109.669 108.800 0.152 0.000 2.596 279 G HA2 -0.048 4.051 3.960 0.232 0.000 0.295 279 G HA3 -0.048 4.051 3.960 0.232 0.000 0.295 279 G C 0.682 175.745 174.900 0.270 0.000 1.240 279 G CA 0.795 45.983 45.100 0.146 0.000 0.985 279 G HN 1.614 nan 8.290 nan 0.000 0.555 280 K N -0.919 119.588 120.400 0.178 0.000 3.077 280 K HA -0.135 4.324 4.320 0.232 0.000 0.264 280 K C 0.469 177.124 176.600 0.091 0.000 1.008 280 K CA 1.907 58.317 56.287 0.205 0.000 0.740 280 K CB -2.130 30.606 32.500 0.392 0.000 1.273 280 K HN 2.167 nan 8.250 nan 0.000 0.477 281 S N -2.735 112.938 115.700 -0.046 0.000 2.611 281 S HA 0.726 5.335 4.470 0.232 0.000 0.268 281 S C -0.647 173.810 174.600 -0.238 0.000 1.156 281 S CA -0.153 57.898 58.200 -0.249 0.000 0.817 281 S CB 3.259 66.200 63.200 -0.432 0.000 1.122 281 S HN 0.204 nan 8.310 nan 0.000 0.466 282 T N 0.294 114.668 114.554 -0.301 0.000 2.853 282 T HA 0.533 5.022 4.350 0.232 0.000 0.311 282 T C -1.442 173.097 174.700 -0.268 0.000 1.307 282 T CA -0.793 61.164 62.100 -0.239 0.000 1.019 282 T CB 0.937 69.708 68.868 -0.162 0.000 1.264 282 T HN 0.712 nan 8.240 nan 0.000 0.497 283 I N 3.753 124.195 120.570 -0.213 0.000 2.452 283 I HA 0.176 4.485 4.170 0.232 0.000 0.287 283 I C 1.370 177.404 176.117 -0.139 0.000 1.079 283 I CA 0.031 61.225 61.300 -0.177 0.000 1.387 283 I CB 1.438 39.355 38.000 -0.138 0.000 1.404 283 I HN 0.782 nan 8.210 nan 0.000 0.522 284 S N 4.777 120.398 115.700 -0.132 0.000 2.523 284 S HA 0.284 4.893 4.470 0.232 0.000 0.217 284 S C 0.332 174.875 174.600 -0.094 0.000 0.996 284 S CA -0.348 57.783 58.200 -0.114 0.000 0.921 284 S CB 0.262 63.385 63.200 -0.128 0.000 0.829 284 S HN 0.617 nan 8.310 nan 0.000 0.495 285 K N 0.471 120.826 120.400 -0.076 0.000 2.550 285 K HA 0.579 5.038 4.320 0.232 0.000 0.252 285 K C -2.296 174.289 176.600 -0.026 0.000 0.943 285 K CA -0.550 55.694 56.287 -0.071 0.000 0.806 285 K CB 2.292 34.730 32.500 -0.102 0.000 1.289 285 K HN 0.124 nan 8.250 nan 0.000 0.435 286 L N 2.757 123.960 121.223 -0.034 0.000 2.727 286 L HA 0.403 4.882 4.340 0.232 0.000 0.255 286 L C -2.112 174.743 176.870 -0.025 0.000 0.983 286 L CA -0.470 54.366 54.840 -0.006 0.000 0.945 286 L CB 1.736 43.781 42.059 -0.023 0.000 1.242 286 L HN 0.442 nan 8.230 nan 0.000 0.449 287 V N 3.865 123.764 119.914 -0.025 0.000 2.808 287 V HA 0.595 4.854 4.120 0.232 0.000 0.308 287 V C -0.795 175.284 176.094 -0.024 0.000 1.099 287 V CA -0.256 62.022 62.300 -0.038 0.000 0.920 287 V CB 2.474 34.253 31.823 -0.073 0.000 1.014 287 V HN 0.737 nan 8.190 nan 0.000 0.425 288 E N 3.236 123.429 120.200 -0.012 0.000 2.283 288 E HA 0.602 5.091 4.350 0.232 0.000 0.278 288 E C -0.398 176.192 176.600 -0.018 0.000 1.027 288 E CA -0.143 56.258 56.400 0.003 0.000 0.843 288 E CB 2.003 31.715 29.700 0.019 0.000 1.062 288 E HN 0.782 nan 8.360 nan 0.000 0.401 289 T N 0.947 115.490 114.554 -0.018 0.000 2.626 289 T HA 0.204 4.693 4.350 0.232 0.000 0.299 289 T C -1.686 173.020 174.700 0.009 0.000 1.181 289 T CA -0.643 61.444 62.100 -0.022 0.000 1.053 289 T CB 1.099 69.925 68.868 -0.070 0.000 1.566 289 T HN 0.600 nan 8.240 nan 0.000 0.486 290 D N -0.846 119.573 120.400 0.033 0.000 2.650 290 D HA 0.227 5.006 4.640 0.232 0.000 0.255 290 D C 1.169 177.559 176.300 0.150 0.000 1.135 290 D CA -0.824 53.237 54.000 0.101 0.000 1.099 290 D CB -0.129 40.742 40.800 0.117 0.000 1.273 290 D HN 0.691 nan 8.370 nan 0.000 0.628 291 W N -0.533 120.764 121.300 -0.005 0.000 2.333 291 W HA -0.290 4.509 4.660 0.231 0.000 0.316 291 W C 1.814 178.347 176.519 0.023 0.000 1.215 291 W CA 1.225 58.568 57.345 -0.004 0.000 1.278 291 W CB -0.289 29.177 29.460 0.010 0.000 1.154 291 W HN 0.467 nan 8.180 nan 0.000 0.486 292 Y N 1.239 121.553 120.300 0.023 0.000 2.165 292 Y HA -0.177 4.512 4.550 0.232 0.000 0.286 292 Y C 2.496 178.297 175.900 -0.164 0.000 1.155 292 Y CA 2.595 60.640 58.100 -0.092 0.000 1.164 292 Y CB -0.984 37.456 38.460 -0.032 0.000 0.978 292 Y HN -0.084 nan 8.280 nan 0.000 0.513 293 G N -0.329 108.404 108.800 -0.111 0.000 2.421 293 G HA2 -0.337 3.762 3.960 0.232 0.000 0.216 293 G HA3 -0.337 3.762 3.960 0.232 0.000 0.216 293 G C 1.380 176.076 174.900 -0.339 0.000 1.171 293 G CA 1.082 46.045 45.100 -0.228 0.000 0.775 293 G HN 0.586 nan 8.290 nan 0.000 0.543 294 Q N 0.377 119.981 119.800 -0.327 0.000 2.119 294 Q HA 0.071 4.550 4.340 0.232 0.000 0.201 294 Q C 2.274 178.043 176.000 -0.386 0.000 0.972 294 Q CA 1.262 56.848 55.803 -0.363 0.000 0.847 294 Q CB -0.584 27.957 28.738 -0.328 0.000 0.903 294 Q HN 0.488 nan 8.270 nan 0.000 0.433 295 I N 0.879 121.154 120.570 -0.492 0.000 2.163 295 I HA -0.268 4.041 4.170 0.232 0.000 0.243 295 I C 1.145 177.039 176.117 -0.371 0.000 1.085 295 I CA 1.536 62.591 61.300 -0.408 0.000 1.347 295 I CB -0.379 37.352 38.000 -0.449 0.000 1.044 295 I HN 0.317 nan 8.210 nan 0.000 0.408 296 N N -0.212 118.190 118.700 -0.497 0.000 2.571 296 N HA -0.078 4.801 4.740 0.232 0.000 0.189 296 N C 1.353 176.577 175.510 -0.477 0.000 1.154 296 N CA 0.728 53.490 53.050 -0.479 0.000 0.907 296 N CB 0.026 38.170 38.487 -0.571 0.000 0.977 296 N HN 0.241 nan 8.380 nan 0.000 0.449 297 T N -1.007 113.197 114.554 -0.583 0.000 3.054 297 T HA 0.018 4.508 4.350 0.232 0.000 0.259 297 T C -0.023 174.025 174.700 -1.086 0.000 1.092 297 T CA 0.824 62.413 62.100 -0.852 0.000 1.121 297 T CB -0.025 68.175 68.868 -1.113 0.000 0.912 297 T HN 0.265 nan 8.240 nan 0.000 0.489 298 Y N 0.678 120.700 120.300 -0.464 0.000 2.669 298 Y HA 0.492 5.182 4.550 0.232 0.000 0.302 298 Y C 1.052 176.634 175.900 -0.530 0.000 1.000 298 Y CA -0.595 57.140 58.100 -0.608 0.000 1.222 298 Y CB -0.333 38.037 38.460 -0.150 0.000 1.209 298 Y HN 0.061 nan 8.280 nan 0.000 0.571 299 L N -1.452 119.517 121.223 -0.422 0.000 2.354 299 L HA 0.021 4.500 4.340 0.232 0.000 0.212 299 L C 0.172 177.004 176.870 -0.064 0.000 1.091 299 L CA 0.208 54.937 54.840 -0.186 0.000 0.828 299 L CB -0.203 41.749 42.059 -0.177 0.000 0.973 299 L HN 0.303 nan 8.230 nan 0.000 0.461 300 Y N 0.732 120.996 120.300 -0.060 0.000 3.168 300 Y HA -0.209 4.480 4.550 0.232 0.000 0.207 300 Y C 1.425 177.303 175.900 -0.035 0.000 1.280 300 Y CA 0.636 58.701 58.100 -0.059 0.000 1.235 300 Y CB -2.252 36.171 38.460 -0.062 0.000 1.370 300 Y HN 0.379 nan 8.280 nan 0.000 0.537 301 G N -2.114 106.706 108.800 0.033 0.000 2.253 301 G HA2 -0.065 4.034 3.960 0.232 0.000 0.251 301 G HA3 -0.065 4.034 3.960 0.232 0.000 0.251 301 G C 0.544 175.473 174.900 0.048 0.000 0.998 301 G CA -0.014 45.108 45.100 0.036 0.000 0.621 301 G HN 1.575 nan 8.290 nan 0.000 0.524 302 A N 0.490 123.348 122.820 0.062 0.000 2.386 302 A HA 0.519 4.978 4.320 0.232 0.000 0.248 302 A C 0.294 177.895 177.584 0.028 0.000 1.082 302 A CA 0.210 52.291 52.037 0.074 0.000 0.789 302 A CB 0.282 19.330 19.000 0.079 0.000 1.025 302 A HN 0.304 nan 8.150 nan 0.000 0.490 303 D N 0.890 121.320 120.400 0.050 0.000 2.382 303 D HA 0.119 4.898 4.640 0.232 0.000 0.245 303 D C 1.070 177.361 176.300 -0.016 0.000 1.120 303 D CA -0.210 53.801 54.000 0.019 0.000 0.890 303 D CB 1.323 42.148 40.800 0.043 0.000 1.201 303 D HN 0.399 nan 8.370 nan 0.000 0.433 304 L N 3.049 124.252 121.223 -0.034 0.000 2.068 304 L HA -0.034 4.445 4.340 0.232 0.000 0.204 304 L C 0.668 177.517 176.870 -0.035 0.000 1.076 304 L CA 1.460 56.268 54.840 -0.054 0.000 0.753 304 L CB -0.351 41.671 42.059 -0.061 0.000 0.910 304 L HN 0.222 nan 8.230 nan 0.000 0.439 305 N N 0.499 119.193 118.700 -0.010 0.000 2.645 305 N HA 0.291 5.170 4.740 0.232 0.000 0.233 305 N C -1.295 174.192 175.510 -0.038 0.000 1.058 305 N CA -0.058 52.999 53.050 0.011 0.000 0.942 305 N CB -0.235 38.274 38.487 0.037 0.000 1.210 305 N HN 0.226 nan 8.380 nan 0.000 0.512 306 I N 1.579 122.099 120.570 -0.082 0.000 2.433 306 I HA 0.352 4.661 4.170 0.232 0.000 0.292 306 I C 1.064 177.001 176.117 -0.300 0.000 1.001 306 I CA -0.466 60.738 61.300 -0.161 0.000 1.119 306 I CB 1.947 39.842 38.000 -0.175 0.000 1.289 306 I HN 0.467 nan 8.210 nan 0.000 0.438 307 T N 1.492 115.793 114.554 -0.422 0.000 2.614 307 T HA 0.100 4.589 4.350 0.232 0.000 0.163 307 T C 0.912 175.418 174.700 -0.324 0.000 0.806 307 T CA 0.061 61.771 62.100 -0.651 0.000 1.020 307 T CB -0.401 67.724 68.868 -1.238 0.000 2.539 307 T HN 0.508 nan 8.240 nan 0.000 0.380 308 Y N 0.666 120.859 120.300 -0.178 0.000 2.457 308 Y HA 0.534 5.223 4.550 0.232 0.000 0.263 308 Y C 0.332 176.274 175.900 0.071 0.000 1.164 308 Y CA -1.319 56.784 58.100 0.004 0.000 1.274 308 Y CB -1.011 37.493 38.460 0.074 0.000 1.097 308 Y HN 0.235 nan 8.280 nan 0.000 0.523 309 N N 1.255 119.916 118.700 -0.065 0.000 2.949 309 N HA 0.137 5.017 4.740 0.232 0.000 0.243 309 N C -1.940 173.668 175.510 0.164 0.000 1.113 309 N CA -0.359 52.731 53.050 0.067 0.000 0.980 309 N CB 0.230 38.683 38.487 -0.057 0.000 1.256 309 N HN 0.220 nan 8.380 nan 0.000 0.508 310 Y N 1.145 121.480 120.300 0.058 0.000 2.373 310 Y HA 0.264 4.953 4.550 0.232 0.000 0.336 310 Y C -1.095 174.868 175.900 0.106 0.000 0.979 310 Y CA -1.178 56.960 58.100 0.063 0.000 1.080 310 Y CB 1.557 40.047 38.460 0.050 0.000 1.190 310 Y HN 0.240 nan 8.280 nan 0.000 0.446 311 D N 4.317 124.507 120.400 -0.350 0.000 3.100 311 D HA 0.294 5.073 4.640 0.232 0.000 0.350 311 D C -1.749 174.419 176.300 -0.220 0.000 1.310 311 D CA 0.138 54.040 54.000 -0.163 0.000 0.741 311 D CB 0.437 41.280 40.800 0.071 0.000 1.248 311 D HN 0.225 nan 8.370 nan 0.000 0.527 312 V N 1.319 120.809 119.914 -0.707 0.000 2.532 312 V HA 0.599 4.859 4.120 0.232 0.000 0.295 312 V C -0.209 175.683 176.094 -0.337 0.000 1.041 312 V CA -0.361 61.757 62.300 -0.304 0.000 0.926 312 V CB 1.644 33.342 31.823 -0.208 0.000 0.992 312 V HN 0.331 nan 8.190 nan 0.000 0.457 313 H N 1.473 120.628 119.070 0.142 0.000 2.980 313 H HA 0.736 5.432 4.556 0.232 0.000 0.367 313 H C -0.777 174.483 175.328 -0.113 0.000 1.206 313 H CA -0.690 55.339 56.048 -0.032 0.000 1.126 313 H CB 1.941 31.672 29.762 -0.053 0.000 1.838 313 H HN 0.669 nan 8.280 nan 0.000 0.552 314 E N 0.138 120.133 120.200 -0.342 0.000 2.458 314 E HA 0.304 4.793 4.350 0.232 0.000 0.278 314 E C -1.657 174.728 176.600 -0.359 0.000 1.004 314 E CA -1.019 55.265 56.400 -0.193 0.000 0.823 314 E CB 3.138 32.808 29.700 -0.049 0.000 1.396 314 E HN 0.485 nan 8.360 nan 0.000 0.463 315 Y N 2.129 122.208 120.300 -0.369 0.000 2.333 315 Y HA 0.475 5.165 4.550 0.232 0.000 0.324 315 Y C -1.645 174.121 175.900 -0.222 0.000 1.033 315 Y CA -0.651 57.151 58.100 -0.495 0.000 1.224 315 Y CB 0.656 38.705 38.460 -0.685 0.000 1.120 315 Y HN 0.517 nan 8.280 nan 0.000 0.457 316 F N 3.621 123.196 119.950 -0.625 0.000 2.779 316 F HA 0.597 5.262 4.527 0.231 0.000 0.316 316 F C -2.590 172.803 175.800 -0.678 0.000 1.164 316 F CA -1.632 56.002 58.000 -0.609 0.000 0.924 316 F CB 1.214 39.780 39.000 -0.724 0.000 1.348 316 F HN 0.251 nan 8.300 nan 0.000 0.467 317 Y N 1.742 121.689 120.300 -0.588 0.000 2.361 317 Y HA 0.852 5.540 4.550 0.231 0.000 0.337 317 Y C -1.126 174.625 175.900 -0.248 0.000 0.965 317 Y CA -1.238 56.587 58.100 -0.458 0.000 1.091 317 Y CB 1.355 39.592 38.460 -0.372 0.000 1.182 317 Y HN 1.094 nan 8.280 nan 0.000 0.450 318 A N 5.102 127.452 122.820 -0.783 0.000 2.346 318 A HA 0.813 5.272 4.320 0.232 0.000 0.313 318 A C -1.211 176.002 177.584 -0.618 0.000 1.140 318 A CA -0.715 50.949 52.037 -0.622 0.000 0.826 318 A CB 1.620 20.426 19.000 -0.323 0.000 1.332 318 A HN 0.776 nan 8.150 nan 0.000 0.457 319 N N -1.499 117.072 118.700 -0.214 0.000 3.020 319 N HA 0.664 5.543 4.740 0.232 0.000 0.248 319 N C -1.142 174.536 175.510 0.280 0.000 1.480 319 N CA 0.449 53.469 53.050 -0.049 0.000 0.874 319 N CB 2.203 40.537 38.487 -0.255 0.000 1.433 319 N HN 1.091 nan 8.380 nan 0.000 0.530 320 S N -0.125 115.759 115.700 0.306 0.000 2.688 320 S HA 0.858 5.467 4.470 0.232 0.000 0.275 320 S C -1.739 173.060 174.600 0.333 0.000 1.175 320 S CA -0.658 57.826 58.200 0.473 0.000 0.818 320 S CB 2.146 65.665 63.200 0.532 0.000 1.157 320 S HN 0.593 nan 8.310 nan 0.000 0.482 321 L N 0.433 121.880 121.223 0.372 0.000 2.672 321 L HA 0.775 5.254 4.340 0.232 0.000 0.256 321 L C -1.215 175.821 176.870 0.276 0.000 0.946 321 L CA 0.298 55.285 54.840 0.245 0.000 0.889 321 L CB 1.868 44.028 42.059 0.170 0.000 1.441 321 L HN 1.283 nan 8.230 nan 0.000 0.418 322 T N 1.345 115.966 114.554 0.112 0.000 2.900 322 T HA 1.035 5.524 4.350 0.232 0.000 0.295 322 T C -0.658 174.146 174.700 0.173 0.000 1.044 322 T CA -0.038 62.066 62.100 0.008 0.000 0.995 322 T CB 1.830 70.493 68.868 -0.342 0.000 1.072 322 T HN 1.592 nan 8.240 nan 0.000 0.473 323 A N 2.849 125.811 122.820 0.237 0.000 2.601 323 A HA 0.935 5.394 4.320 0.232 0.000 0.291 323 A C -3.131 174.571 177.584 0.197 0.000 1.075 323 A CA -1.567 50.628 52.037 0.262 0.000 0.671 323 A CB 1.151 20.390 19.000 0.399 0.000 1.277 323 A HN 0.691 nan 8.150 nan 0.000 0.417 324 P HA 0.268 nan 4.420 nan 0.000 0.302 324 P C -0.365 177.012 177.300 0.128 0.000 1.307 324 P CA -0.663 62.480 63.100 0.072 0.000 0.754 324 P CB 0.560 32.299 31.700 0.064 0.000 1.298 325 R N 0.082 120.613 120.500 0.053 0.000 2.638 325 R HA 0.094 4.574 4.340 0.232 0.000 0.268 325 R C -0.353 176.099 176.300 0.252 0.000 1.006 325 R CA 0.195 56.379 56.100 0.139 0.000 1.088 325 R CB -0.495 29.849 30.300 0.073 0.000 0.950 325 R HN 0.366 nan 8.270 nan 0.000 0.419 326 L N 3.063 124.514 121.223 0.380 0.000 2.334 326 L HA 0.307 4.786 4.340 0.232 0.000 0.275 326 L C 0.672 177.676 176.870 0.222 0.000 1.036 326 L CA -0.756 54.264 54.840 0.299 0.000 0.807 326 L CB 1.776 44.042 42.059 0.347 0.000 1.231 326 L HN 0.795 nan 8.230 nan 0.000 0.438 327 S N -0.692 115.107 115.700 0.165 0.000 2.681 327 S HA 0.155 4.764 4.470 0.232 0.000 0.270 327 S C 0.436 175.120 174.600 0.140 0.000 1.209 327 S CA -0.627 57.652 58.200 0.132 0.000 0.988 327 S CB 1.216 64.476 63.200 0.100 0.000 1.006 327 S HN 0.604 nan 8.310 nan 0.000 0.558 328 D N 0.429 120.900 120.400 0.117 0.000 2.218 328 D HA -0.081 4.698 4.640 0.232 0.000 0.204 328 D C 1.727 178.097 176.300 0.117 0.000 0.976 328 D CA 1.363 55.432 54.000 0.116 0.000 0.853 328 D CB -0.292 40.561 40.800 0.089 0.000 0.939 328 D HN 0.844 nan 8.370 nan 0.000 0.481 329 E N 0.450 120.711 120.200 0.101 0.000 2.077 329 E HA -0.174 4.315 4.350 0.232 0.000 0.193 329 E C 1.960 178.629 176.600 0.115 0.000 0.989 329 E CA 1.095 57.551 56.400 0.094 0.000 0.800 329 E CB 0.013 29.756 29.700 0.071 0.000 0.746 329 E HN 0.176 nan 8.360 nan 0.000 0.452 330 A N 1.216 124.109 122.820 0.121 0.000 1.877 330 A HA -0.151 4.308 4.320 0.232 0.000 0.216 330 A C 2.200 179.910 177.584 0.210 0.000 1.186 330 A CA 1.442 53.555 52.037 0.126 0.000 0.620 330 A CB -0.637 18.423 19.000 0.100 0.000 0.822 330 A HN 0.352 nan 8.150 nan 0.000 0.443 331 I N -0.966 119.748 120.570 0.239 0.000 2.179 331 I HA -0.272 4.038 4.170 0.232 0.000 0.242 331 I C 2.794 179.114 176.117 0.338 0.000 1.088 331 I CA 1.835 63.330 61.300 0.326 0.000 1.357 331 I CB -0.375 37.788 38.000 0.271 0.000 1.051 331 I HN 0.406 nan 8.210 nan 0.000 0.409 332 Q N 1.345 121.284 119.800 0.231 0.000 2.084 332 Q HA -0.174 4.305 4.340 0.232 0.000 0.202 332 Q C 2.158 178.285 176.000 0.212 0.000 0.978 332 Q CA 2.328 58.246 55.803 0.192 0.000 0.844 332 Q CB -0.304 28.507 28.738 0.122 0.000 0.898 332 Q HN 0.491 nan 8.270 nan 0.000 0.426 333 A N -0.504 122.438 122.820 0.204 0.000 1.930 333 A HA -0.132 4.327 4.320 0.232 0.000 0.217 333 A C 2.001 179.741 177.584 0.260 0.000 1.175 333 A CA 1.306 53.453 52.037 0.184 0.000 0.627 333 A CB -0.981 18.096 19.000 0.128 0.000 0.815 333 A HN 0.580 nan 8.150 nan 0.000 0.443 334 F N 0.730 120.804 119.950 0.206 0.000 2.102 334 F HA -0.166 4.500 4.527 0.232 0.000 0.298 334 F C 2.216 178.288 175.800 0.453 0.000 1.105 334 F CA 2.102 60.302 58.000 0.334 0.000 1.239 334 F CB -0.278 38.941 39.000 0.366 0.000 0.991 334 F HN 0.030 nan 8.300 nan 0.000 0.474 335 V N 0.593 120.853 119.914 0.576 0.000 2.295 335 V HA -0.303 3.956 4.120 0.232 0.000 0.246 335 V C 2.082 178.378 176.094 0.337 0.000 1.049 335 V CA 2.218 64.804 62.300 0.477 0.000 1.024 335 V CB -0.763 31.311 31.823 0.417 0.000 0.648 335 V HN 0.303 nan 8.190 nan 0.000 0.447 336 D N -1.125 119.406 120.400 0.220 0.000 2.149 336 D HA -0.208 4.571 4.640 0.232 0.000 0.198 336 D C 1.936 178.304 176.300 0.113 0.000 0.990 336 D CA 1.471 55.557 54.000 0.143 0.000 0.839 336 D CB -0.262 40.594 40.800 0.094 0.000 0.948 336 D HN 0.567 nan 8.370 nan 0.000 0.460 337 Y N 1.536 121.771 120.300 -0.107 0.000 2.181 337 Y HA -0.195 4.494 4.550 0.233 0.000 0.288 337 Y C 2.368 178.015 175.900 -0.420 0.000 1.146 337 Y CA 1.721 59.596 58.100 -0.376 0.000 1.164 337 Y CB 0.057 38.089 38.460 -0.714 0.000 0.982 337 Y HN -0.159 nan 8.280 nan 0.000 0.515 338 K N -0.671 119.693 120.400 -0.061 0.000 2.026 338 K HA -0.206 4.253 4.320 0.232 0.000 0.208 338 K C 1.802 178.430 176.600 0.047 0.000 1.048 338 K CA 1.976 58.344 56.287 0.134 0.000 0.929 338 K CB -0.566 32.138 32.500 0.340 0.000 0.713 338 K HN 0.312 nan 8.250 nan 0.000 0.439 339 F N 1.239 121.191 119.950 0.004 0.000 2.259 339 F HA -0.085 4.580 4.527 0.232 0.000 0.298 339 F C 1.728 177.499 175.800 -0.048 0.000 1.088 339 F CA 1.101 59.101 58.000 -0.001 0.000 1.358 339 F CB 0.228 39.221 39.000 -0.012 0.000 1.040 339 F HN 0.122 nan 8.300 nan 0.000 0.505 340 D N -1.518 118.909 120.400 0.044 0.000 2.423 340 D HA 0.054 4.833 4.640 0.232 0.000 0.208 340 D C 0.273 176.438 176.300 -0.225 0.000 1.068 340 D CA 0.485 54.446 54.000 -0.066 0.000 0.860 340 D CB -0.167 40.602 40.800 -0.052 0.000 0.992 340 D HN 0.305 nan 8.370 nan 0.000 0.504 341 N N -0.524 117.916 118.700 -0.434 0.000 2.299 341 N HA 0.003 4.882 4.740 0.232 0.000 0.246 341 N C 0.258 175.406 175.510 -0.603 0.000 1.254 341 N CA -0.002 52.663 53.050 -0.640 0.000 0.879 341 N CB 1.035 38.816 38.487 -1.175 0.000 1.214 341 N HN -0.114 nan 8.380 nan 0.000 0.510 342 S N -1.579 113.915 115.700 -0.342 0.000 2.601 342 S HA 0.199 4.808 4.470 0.232 0.000 0.244 342 S C 0.300 174.837 174.600 -0.105 0.000 1.001 342 S CA -0.680 57.389 58.200 -0.219 0.000 0.984 342 S CB 0.157 63.465 63.200 0.180 0.000 0.842 342 S HN 0.057 nan 8.310 nan 0.000 0.474 343 S N 2.089 117.673 115.700 -0.193 0.000 2.505 343 S HA 0.557 5.166 4.470 0.232 0.000 0.276 343 S C -0.029 174.463 174.600 -0.180 0.000 1.274 343 S CA -0.311 57.830 58.200 -0.098 0.000 1.053 343 S CB 0.372 63.517 63.200 -0.092 0.000 0.919 343 S HN 0.841 nan 8.310 nan 0.000 0.490 344 V N 3.930 123.812 119.914 -0.054 0.000 3.040 344 V HA 0.727 4.986 4.120 0.232 0.000 0.312 344 V C -0.068 176.026 176.094 0.001 0.000 1.115 344 V CA -1.550 60.713 62.300 -0.062 0.000 0.998 344 V CB 1.522 33.359 31.823 0.023 0.000 1.042 344 V HN 1.021 nan 8.190 nan 0.000 0.433 345 R N 2.411 122.905 120.500 -0.010 0.000 2.784 345 R HA 0.427 4.907 4.340 0.232 0.000 0.266 345 R C -2.320 174.010 176.300 0.050 0.000 1.044 345 R CA -0.942 55.163 56.100 0.009 0.000 1.151 345 R CB -0.186 30.110 30.300 -0.007 0.000 1.037 345 R HN 0.649 nan 8.270 nan 0.000 0.478 346 P HA 0.043 nan 4.420 nan 0.000 0.271 346 P C 0.299 177.660 177.300 0.102 0.000 1.216 346 P CA 0.751 63.898 63.100 0.079 0.000 0.771 346 P CB 1.103 32.833 31.700 0.050 0.000 0.864 347 G N 1.999 110.909 108.800 0.182 0.000 2.213 347 G HA2 -0.194 3.905 3.960 0.232 0.000 0.226 347 G HA3 -0.194 3.905 3.960 0.232 0.000 0.226 347 G C 0.219 175.238 174.900 0.198 0.000 0.992 347 G CA -0.134 45.098 45.100 0.220 0.000 0.632 347 G HN 0.779 nan 8.290 nan 0.000 0.511 348 R N 0.322 120.902 120.500 0.133 0.000 2.711 348 R HA 0.650 5.130 4.340 0.232 0.000 0.284 348 R C -0.054 176.291 176.300 0.075 0.000 0.968 348 R CA 0.139 56.239 56.100 -0.000 0.000 0.924 348 R CB 1.585 31.923 30.300 0.063 0.000 1.162 348 R HN 0.669 nan 8.270 nan 0.000 0.465 349 G N 2.783 111.550 108.800 -0.054 0.000 2.704 349 G HA2 0.545 4.644 3.960 0.232 0.000 0.293 349 G HA3 0.545 4.644 3.960 0.232 0.000 0.293 349 G C -1.977 173.136 174.900 0.355 0.000 1.421 349 G CA -0.747 44.496 45.100 0.238 0.000 0.870 349 G HN 0.641 nan 8.290 nan 0.000 0.492 350 W N 0.237 121.733 121.300 0.327 0.000 3.062 350 W HA 0.828 5.627 4.660 0.232 0.000 0.336 350 W C -1.566 175.179 176.519 0.376 0.000 1.224 350 W CA -1.833 55.689 57.345 0.295 0.000 1.159 350 W CB 1.148 30.878 29.460 0.449 0.000 1.454 350 W HN 0.863 nan 8.180 nan 0.000 0.569 351 W N 0.980 122.563 121.300 0.471 0.000 3.146 351 W HA 0.769 5.568 4.660 0.232 0.000 0.319 351 W C -2.384 174.325 176.519 0.317 0.000 1.258 351 W CA -1.540 55.927 57.345 0.203 0.000 1.189 351 W CB 0.574 30.030 29.460 -0.006 0.000 1.412 351 W HN 0.314 nan 8.180 nan 0.000 0.567 352 I N 1.549 122.464 120.570 0.575 0.000 2.686 352 I HA 0.233 4.542 4.170 0.232 0.000 0.295 352 I C -0.663 175.690 176.117 0.394 0.000 1.114 352 I CA -0.923 60.541 61.300 0.273 0.000 1.038 352 I CB 2.755 40.811 38.000 0.094 0.000 1.238 352 I HN 0.339 nan 8.210 nan 0.000 0.420 353 Q N 4.793 124.761 119.800 0.280 0.000 2.331 353 Q HA 0.273 4.752 4.340 0.232 0.000 0.267 353 Q C -1.452 174.667 176.000 0.199 0.000 1.006 353 Q CA -0.607 55.363 55.803 0.279 0.000 0.818 353 Q CB 2.724 31.618 28.738 0.260 0.000 1.276 353 Q HN 0.513 nan 8.270 nan 0.000 0.450 354 W N 5.099 126.404 121.300 0.010 0.000 2.288 354 W HA 0.251 5.051 4.660 0.233 0.000 0.325 354 W C -1.388 175.063 176.519 -0.115 0.000 1.019 354 W CA -0.595 56.576 57.345 -0.289 0.000 1.403 354 W CB 0.777 30.109 29.460 -0.213 0.000 1.226 354 W HN 0.621 nan 8.180 nan 0.000 0.391 355 D N 4.804 125.203 120.400 -0.003 0.000 2.225 355 D HA 0.092 4.871 4.640 0.232 0.000 0.248 355 D C -0.401 176.185 176.300 0.476 0.000 1.096 355 D CA -0.138 54.032 54.000 0.283 0.000 0.863 355 D CB 1.158 41.968 40.800 0.017 0.000 1.156 355 D HN 0.086 nan 8.370 nan 0.000 0.450 356 F N 2.593 122.815 119.950 0.454 0.000 2.652 356 F HA 0.027 4.693 4.527 0.232 0.000 0.352 356 F C 1.833 177.870 175.800 0.394 0.000 1.259 356 F CA -0.326 57.950 58.000 0.459 0.000 1.249 356 F CB -0.314 38.912 39.000 0.377 0.000 1.628 356 F HN 0.468 nan 8.300 nan 0.000 0.654 357 H N 0.766 119.987 119.070 0.253 0.000 2.307 357 H HA 0.060 4.755 4.556 0.231 0.000 0.303 357 H C 1.367 176.749 175.328 0.090 0.000 1.073 357 H CA 1.366 57.523 56.048 0.182 0.000 1.338 357 H CB 0.143 29.854 29.762 -0.084 0.000 1.389 357 H HN 0.546 nan 8.280 nan 0.000 0.503 358 G N -1.346 107.488 108.800 0.056 0.000 2.940 358 G HA2 0.476 4.575 3.960 0.232 0.000 0.164 358 G HA3 0.476 4.575 3.960 0.232 0.000 0.164 358 G C -0.499 174.322 174.900 -0.132 0.000 1.326 358 G CA -0.006 45.041 45.100 -0.087 0.000 1.020 358 G HN 0.770 nan 8.290 nan 0.000 0.586 359 G N -1.606 107.095 108.800 -0.165 0.000 2.515 359 G HA2 -0.050 4.049 3.960 0.232 0.000 0.686 359 G HA3 -0.050 4.049 3.960 0.232 0.000 0.686 359 G C 0.583 175.398 174.900 -0.142 0.000 1.274 359 G CA 0.448 45.455 45.100 -0.155 0.000 0.874 359 G HN 0.721 nan 8.290 nan 0.000 0.631 360 K N -0.198 120.130 120.400 -0.120 0.000 2.059 360 K HA -0.142 4.317 4.320 0.232 0.000 0.212 360 K C 1.444 177.968 176.600 -0.127 0.000 1.050 360 K CA 1.886 58.108 56.287 -0.107 0.000 0.927 360 K CB -0.153 32.295 32.500 -0.086 0.000 0.714 360 K HN 0.425 nan 8.250 nan 0.000 0.447 361 N N 0.689 119.310 118.700 -0.132 0.000 2.251 361 N HA -0.026 4.853 4.740 0.232 0.000 0.217 361 N C -0.502 174.780 175.510 -0.380 0.000 1.124 361 N CA 0.072 53.029 53.050 -0.156 0.000 0.843 361 N CB 0.980 39.436 38.487 -0.051 0.000 1.024 361 N HN 0.040 nan 8.380 nan 0.000 0.501 362 S N 0.309 115.694 115.700 -0.525 0.000 2.499 362 S HA 0.426 5.035 4.470 0.232 0.000 0.275 362 S C 1.355 175.678 174.600 -0.462 0.000 1.257 362 S CA -0.521 57.174 58.200 -0.842 0.000 1.050 362 S CB 1.106 63.962 63.200 -0.574 0.000 0.937 362 S HN 0.326 nan 8.310 nan 0.000 0.490 363 A N 5.453 128.016 122.820 -0.428 0.000 1.972 363 A HA -0.044 4.415 4.320 0.232 0.000 0.219 363 A C 2.004 179.450 177.584 -0.230 0.000 1.169 363 A CA 1.541 53.412 52.037 -0.277 0.000 0.635 363 A CB -0.803 18.049 19.000 -0.247 0.000 0.810 363 A HN 0.967 nan 8.150 nan 0.000 0.446 364 L N -0.675 120.395 121.223 -0.255 0.000 2.042 364 L HA -0.153 4.326 4.340 0.232 0.000 0.210 364 L C 2.459 179.218 176.870 -0.185 0.000 1.076 364 L CA 1.699 56.398 54.840 -0.234 0.000 0.749 364 L CB -0.261 41.605 42.059 -0.322 0.000 0.893 364 L HN 0.340 nan 8.230 nan 0.000 0.432 365 A N -0.806 121.896 122.820 -0.196 0.000 2.235 365 A HA 0.214 4.673 4.320 0.232 0.000 0.208 365 A C 2.112 179.632 177.584 -0.108 0.000 1.172 365 A CA 0.851 52.810 52.037 -0.129 0.000 0.786 365 A CB -0.613 18.304 19.000 -0.138 0.000 0.804 365 A HN 0.553 nan 8.150 nan 0.000 0.479 366 A N -0.678 122.065 122.820 -0.128 0.000 2.208 366 A HA 0.425 4.884 4.320 0.232 0.000 0.209 366 A C 0.611 178.146 177.584 -0.082 0.000 1.161 366 A CA 0.406 52.378 52.037 -0.108 0.000 0.782 366 A CB -0.097 18.826 19.000 -0.130 0.000 0.816 366 A HN 0.251 nan 8.150 nan 0.000 0.477 367 V N 1.254 121.125 119.914 -0.072 0.000 2.483 367 V HA 0.425 4.684 4.120 0.232 0.000 0.295 367 V C 0.597 176.688 176.094 -0.005 0.000 1.035 367 V CA -0.321 61.953 62.300 -0.043 0.000 0.896 367 V CB 1.524 33.315 31.823 -0.054 0.000 0.986 367 V HN 0.469 nan 8.190 nan 0.000 0.447 368 S N 2.621 118.329 115.700 0.014 0.000 2.632 368 S HA 0.211 4.820 4.470 0.232 0.000 0.267 368 S C 0.779 175.419 174.600 0.067 0.000 1.276 368 S CA -0.255 57.966 58.200 0.035 0.000 0.998 368 S CB 0.352 63.572 63.200 0.034 0.000 0.953 368 S HN 0.695 nan 8.310 nan 0.000 0.547 369 N N 0.463 119.205 118.700 0.069 0.000 2.443 369 N HA -0.092 4.787 4.740 0.232 0.000 0.184 369 N C 0.420 176.023 175.510 0.155 0.000 1.037 369 N CA 0.997 54.096 53.050 0.081 0.000 0.896 369 N CB -0.064 38.452 38.487 0.048 0.000 0.959 369 N HN 0.599 nan 8.380 nan 0.000 0.442 370 D N 0.399 120.899 120.400 0.167 0.000 2.333 370 D HA -0.043 4.736 4.640 0.232 0.000 0.208 370 D C 1.215 177.748 176.300 0.388 0.000 0.984 370 D CA 0.597 54.750 54.000 0.254 0.000 0.873 370 D CB 0.071 40.943 40.800 0.119 0.000 0.935 370 D HN 0.371 nan 8.370 nan 0.000 0.521 371 E N 0.236 120.589 120.200 0.255 0.000 2.208 371 E HA -0.039 4.450 4.350 0.232 0.000 0.193 371 E C 0.882 177.630 176.600 0.246 0.000 0.988 371 E CA 0.749 57.290 56.400 0.236 0.000 0.828 371 E CB 0.345 30.103 29.700 0.096 0.000 0.763 371 E HN 0.277 nan 8.360 nan 0.000 0.478 372 T N -4.679 109.883 114.554 0.014 0.000 2.812 372 T HA 0.561 5.050 4.350 0.232 0.000 0.294 372 T C 0.660 174.748 174.700 -1.021 0.000 1.159 372 T CA -0.369 61.419 62.100 -0.520 0.000 1.008 372 T CB 1.543 70.234 68.868 -0.295 0.000 1.289 372 T HN -0.122 nan 8.240 nan 0.000 0.514 373 A N -0.173 121.780 122.820 -1.444 0.000 2.121 373 A HA 0.147 4.606 4.320 0.232 0.000 0.218 373 A C 0.717 178.056 177.584 -0.409 0.000 1.154 373 A CA 0.456 51.698 52.037 -1.325 0.000 0.679 373 A CB -1.185 17.159 19.000 -1.093 0.000 0.795 373 A HN 0.793 nan 8.150 nan 0.000 0.458 374 Y N 0.417 120.534 120.300 -0.305 0.000 2.721 374 Y HA 0.162 4.852 4.550 0.232 0.000 0.329 374 Y C 1.107 176.957 175.900 -0.083 0.000 1.211 374 Y CA -0.155 57.905 58.100 -0.067 0.000 1.512 374 Y CB 0.532 38.980 38.460 -0.019 0.000 1.249 374 Y HN 0.140 nan 8.280 nan 0.000 0.549 375 A N 5.542 128.023 122.820 -0.566 0.000 2.535 375 A HA 0.170 4.629 4.320 0.232 0.000 0.273 375 A C 0.302 177.451 177.584 -0.726 0.000 1.267 375 A CA -0.178 51.548 52.037 -0.518 0.000 0.940 375 A CB -0.239 18.519 19.000 -0.403 0.000 1.101 375 A HN 0.885 nan 8.150 nan 0.000 0.521 376 H N -0.310 118.493 119.070 -0.446 0.000 2.475 376 H HA 0.200 4.897 4.556 0.234 0.000 0.276 376 H C 0.860 176.299 175.328 0.186 0.000 1.126 376 H CA -0.332 55.622 56.048 -0.157 0.000 1.023 376 H CB 0.326 29.925 29.762 -0.271 0.000 1.669 376 H HN 0.318 nan 8.280 nan 0.000 0.573 377 R N 1.095 121.732 120.500 0.227 0.000 2.193 377 R HA -0.076 4.403 4.340 0.232 0.000 0.229 377 R C 0.960 177.332 176.300 0.119 0.000 1.110 377 R CA 0.895 57.119 56.100 0.205 0.000 0.988 377 R CB -0.056 30.320 30.300 0.128 0.000 0.871 377 R HN 0.520 nan 8.270 nan 0.000 0.458 378 D N -0.030 120.429 120.400 0.098 0.000 2.339 378 D HA -0.051 4.728 4.640 0.232 0.000 0.217 378 D C 0.011 176.346 176.300 0.058 0.000 1.050 378 D CA 0.108 54.140 54.000 0.054 0.000 0.856 378 D CB 0.158 40.979 40.800 0.035 0.000 0.922 378 D HN -0.047 nan 8.370 nan 0.000 0.518 379 Q N 0.803 120.675 119.800 0.119 0.000 2.278 379 Q HA 0.196 4.675 4.340 0.232 0.000 0.257 379 Q C 0.881 176.909 176.000 0.047 0.000 0.928 379 Q CA -0.478 55.368 55.803 0.072 0.000 0.932 379 Q CB 2.620 31.391 28.738 0.055 0.000 1.221 379 Q HN 0.121 nan 8.270 nan 0.000 0.434 380 L N 2.259 123.388 121.223 -0.157 0.000 2.156 380 L HA 0.063 4.543 4.340 0.232 0.000 0.208 380 L C -0.300 176.252 176.870 -0.531 0.000 1.095 380 L CA 1.434 56.010 54.840 -0.440 0.000 0.770 380 L CB 0.258 41.833 42.059 -0.807 0.000 0.914 380 L HN 0.530 nan 8.230 nan 0.000 0.439 381 W N -0.857 120.273 121.300 -0.282 0.000 2.706 381 W HA 0.556 5.355 4.660 0.232 0.000 0.346 381 W C -0.981 175.029 176.519 -0.849 0.000 1.071 381 W CA -1.076 55.837 57.345 -0.720 0.000 1.206 381 W CB 1.407 30.075 29.460 -1.320 0.000 1.413 381 W HN -0.257 nan 8.180 nan 0.000 0.542 382 L N 2.519 123.322 121.223 -0.701 0.000 2.431 382 L HA 0.669 5.148 4.340 0.232 0.000 0.266 382 L C -1.595 174.928 176.870 -0.580 0.000 0.978 382 L CA -1.037 53.448 54.840 -0.592 0.000 0.822 382 L CB 1.423 43.049 42.059 -0.722 0.000 1.310 382 L HN 0.525 nan 8.230 nan 0.000 0.409 383 W N 3.781 124.961 121.300 -0.200 0.000 2.936 383 W HA 0.519 5.318 4.660 0.231 0.000 0.338 383 W C -0.957 175.506 176.519 -0.093 0.000 1.121 383 W CA -0.642 56.544 57.345 -0.264 0.000 1.209 383 W CB 2.257 31.428 29.460 -0.483 0.000 1.420 383 W HN 0.564 nan 8.180 nan 0.000 0.516 384 Q N 1.915 121.711 119.800 -0.006 0.000 2.340 384 Q HA 0.517 4.996 4.340 0.232 0.000 0.268 384 Q C -1.938 173.875 176.000 -0.312 0.000 1.031 384 Q CA -0.390 55.357 55.803 -0.094 0.000 0.804 384 Q CB 1.605 30.125 28.738 -0.363 0.000 1.286 384 Q HN 0.341 nan 8.270 nan 0.000 0.448 385 F N 2.988 122.848 119.950 -0.151 0.000 2.482 385 F HA 0.454 5.120 4.527 0.231 0.000 0.331 385 F C -0.984 174.571 175.800 -0.409 0.000 1.115 385 F CA -0.754 57.083 58.000 -0.271 0.000 0.955 385 F CB 1.379 40.203 39.000 -0.293 0.000 1.136 385 F HN 0.506 nan 8.300 nan 0.000 0.452 386 Y N 2.223 122.141 120.300 -0.636 0.000 2.346 386 Y HA 0.310 4.999 4.550 0.232 0.000 0.332 386 Y C -1.120 174.531 175.900 -0.415 0.000 0.985 386 Y CA -1.019 56.579 58.100 -0.837 0.000 1.112 386 Y CB 1.288 38.562 38.460 -1.977 0.000 1.170 386 Y HN 0.480 nan 8.280 nan 0.000 0.447 387 D N 3.495 123.764 120.400 -0.218 0.000 2.461 387 D HA 0.332 5.111 4.640 0.232 0.000 0.240 387 D C -1.150 175.155 176.300 0.009 0.000 1.094 387 D CA -0.005 54.052 54.000 0.096 0.000 0.868 387 D CB 1.075 42.030 40.800 0.257 0.000 1.062 387 D HN 0.388 nan 8.370 nan 0.000 0.530 388 S N 3.155 118.887 115.700 0.055 0.000 2.525 388 S HA 0.521 5.130 4.470 0.232 0.000 0.290 388 S C 0.040 174.527 174.600 -0.190 0.000 1.152 388 S CA -0.773 57.404 58.200 -0.038 0.000 1.072 388 S CB 1.156 64.344 63.200 -0.020 0.000 1.027 388 S HN 0.373 nan 8.310 nan 0.000 0.500 389 I N 3.670 124.217 120.570 -0.037 0.000 2.359 389 I HA 0.212 4.521 4.170 0.232 0.000 0.284 389 I C -0.216 175.968 176.117 0.112 0.000 1.018 389 I CA -0.438 60.868 61.300 0.010 0.000 1.173 389 I CB 0.479 38.559 38.000 0.132 0.000 1.326 389 I HN 0.692 nan 8.210 nan 0.000 0.462 390 Y N 3.495 123.930 120.300 0.226 0.000 2.286 390 Y HA -0.118 4.571 4.550 0.232 0.000 0.293 390 Y C 1.715 177.665 175.900 0.084 0.000 1.124 390 Y CA 0.683 58.900 58.100 0.194 0.000 1.178 390 Y CB -0.244 38.294 38.460 0.130 0.000 1.010 390 Y HN 0.543 nan 8.280 nan 0.000 0.536 391 D N -0.213 120.285 120.400 0.163 0.000 2.889 391 D HA -0.065 4.714 4.640 0.232 0.000 0.243 391 D C 1.045 177.278 176.300 -0.112 0.000 1.270 391 D CA -0.469 53.518 54.000 -0.021 0.000 0.838 391 D CB -1.157 39.648 40.800 0.008 0.000 1.040 391 D HN 0.512 nan 8.370 nan 0.000 0.480 392 Y N 0.082 120.334 120.300 -0.080 0.000 2.315 392 Y HA -0.045 4.645 4.550 0.232 0.000 0.288 392 Y C 1.573 177.346 175.900 -0.211 0.000 1.154 392 Y CA 0.894 58.834 58.100 -0.267 0.000 1.229 392 Y CB -0.593 37.640 38.460 -0.378 0.000 0.980 392 Y HN 0.004 nan 8.280 nan 0.000 0.540 393 E N 0.056 119.931 120.200 -0.541 0.000 2.268 393 E HA -0.155 4.334 4.350 0.232 0.000 0.195 393 E C 1.396 177.903 176.600 -0.155 0.000 0.995 393 E CA 1.101 57.324 56.400 -0.295 0.000 0.836 393 E CB -0.127 29.348 29.700 -0.375 0.000 0.763 393 E HN 0.608 nan 8.360 nan 0.000 0.491 394 N N 0.101 118.709 118.700 -0.152 0.000 2.510 394 N HA -0.043 4.836 4.740 0.232 0.000 0.186 394 N C -0.543 174.921 175.510 -0.077 0.000 1.051 394 N CA 0.276 53.269 53.050 -0.094 0.000 0.877 394 N CB 0.655 39.093 38.487 -0.081 0.000 1.183 394 N HN -0.075 nan 8.380 nan 0.000 0.443 395 N N -1.362 117.286 118.700 -0.087 0.000 2.493 395 N HA 0.129 5.009 4.740 0.232 0.000 0.279 395 N C -0.513 174.932 175.510 -0.109 0.000 1.082 395 N CA -0.148 52.856 53.050 -0.077 0.000 0.963 395 N CB 1.254 39.712 38.487 -0.049 0.000 1.627 395 N HN 0.061 nan 8.380 nan 0.000 0.499 396 T N -0.952 113.518 114.554 -0.140 0.000 3.040 396 T HA 0.241 4.730 4.350 0.232 0.000 0.250 396 T C 0.270 174.960 174.700 -0.017 0.000 1.058 396 T CA -0.082 61.891 62.100 -0.211 0.000 0.988 396 T CB -0.230 68.407 68.868 -0.385 0.000 0.993 396 T HN 0.300 nan 8.240 nan 0.000 0.519 397 S N 4.254 119.937 115.700 -0.029 0.000 2.561 397 S HA 0.107 4.716 4.470 0.232 0.000 0.294 397 S C -1.107 173.466 174.600 -0.044 0.000 1.294 397 S CA -0.603 57.573 58.200 -0.041 0.000 1.055 397 S CB 0.832 64.001 63.200 -0.051 0.000 0.819 397 S HN 0.402 nan 8.310 nan 0.000 0.503 398 P HA -0.005 nan 4.420 nan 0.000 0.241 398 P C -0.302 176.808 177.300 -0.318 0.000 1.191 398 P CA 0.502 63.443 63.100 -0.266 0.000 0.771 398 P CB 0.073 31.554 31.700 -0.365 0.000 0.929 399 Y N 1.662 121.906 120.300 -0.093 0.000 2.357 399 Y HA 0.129 4.818 4.550 0.232 0.000 0.340 399 Y C -0.562 175.344 175.900 0.010 0.000 1.260 399 Y CA -1.992 56.067 58.100 -0.067 0.000 1.425 399 Y CB -0.183 38.294 38.460 0.029 0.000 1.326 399 Y HN -0.098 nan 8.280 nan 0.000 0.580 400 P HA 0.001 nan 4.420 nan 0.000 0.245 400 P C 0.209 177.623 177.300 0.190 0.000 1.206 400 P CA 0.755 64.010 63.100 0.258 0.000 0.781 400 P CB 0.509 32.330 31.700 0.201 0.000 0.994 401 E N 1.200 121.443 120.200 0.072 0.000 2.023 401 E HA -0.102 4.387 4.350 0.232 0.000 0.196 401 E C 1.401 178.030 176.600 0.048 0.000 1.003 401 E CA 1.518 57.947 56.400 0.049 0.000 0.809 401 E CB -0.446 29.249 29.700 -0.007 0.000 0.755 401 E HN 0.424 nan 8.360 nan 0.000 0.449 402 S N -4.207 111.396 115.700 -0.161 0.000 2.840 402 S HA 0.708 5.317 4.470 0.232 0.000 0.307 402 S C 0.872 174.962 174.600 -0.849 0.000 1.180 402 S CA -0.355 57.694 58.200 -0.252 0.000 0.846 402 S CB 1.660 64.773 63.200 -0.144 0.000 1.233 402 S HN 0.472 nan 8.310 nan 0.000 0.548 403 G N -0.415 107.991 108.800 -0.656 0.000 2.428 403 G HA2 -0.165 3.934 3.960 0.232 0.000 0.199 403 G HA3 -0.165 3.934 3.960 0.232 0.000 0.199 403 G C 0.571 175.244 174.900 -0.379 0.000 1.005 403 G CA 0.144 44.773 45.100 -0.786 0.000 0.671 403 G HN 0.652 nan 8.290 nan 0.000 0.485 404 F N 2.817 122.637 119.950 -0.218 0.000 2.202 404 F HA -0.038 4.628 4.527 0.233 0.000 0.301 404 F C 2.764 178.557 175.800 -0.012 0.000 1.082 404 F CA 1.783 59.640 58.000 -0.239 0.000 1.313 404 F CB -0.166 38.574 39.000 -0.434 0.000 1.024 404 F HN 0.400 nan 8.300 nan 0.000 0.495 405 E N 0.821 121.117 120.200 0.159 0.000 2.267 405 E HA -0.276 4.213 4.350 0.232 0.000 0.197 405 E C 2.050 178.775 176.600 0.208 0.000 0.998 405 E CA 1.153 57.635 56.400 0.136 0.000 0.830 405 E CB -1.312 28.436 29.700 0.080 0.000 0.751 405 E HN 0.420 nan 8.360 nan 0.000 0.491 406 F N 2.013 122.005 119.950 0.069 0.000 2.031 406 F HA -0.108 4.559 4.527 0.233 0.000 0.295 406 F C 2.233 178.137 175.800 0.173 0.000 1.133 406 F CA 1.470 59.532 58.000 0.103 0.000 1.188 406 F CB -0.443 38.583 39.000 0.044 0.000 0.974 406 F HN -0.105 nan 8.300 nan 0.000 0.473 407 M N 0.303 119.826 119.600 -0.129 0.000 2.319 407 M HA -0.123 4.496 4.480 0.232 0.000 0.265 407 M C 2.061 178.207 176.300 -0.257 0.000 1.068 407 M CA 1.212 56.331 55.300 -0.303 0.000 1.118 407 M CB -1.364 31.128 32.600 -0.180 0.000 1.395 407 M HN 0.360 nan 8.290 nan 0.000 0.435 408 Q N -0.611 119.166 119.800 -0.038 0.000 2.124 408 Q HA -0.090 4.389 4.340 0.232 0.000 0.202 408 Q C 2.128 178.003 176.000 -0.208 0.000 0.977 408 Q CA 1.504 57.249 55.803 -0.096 0.000 0.850 408 Q CB -0.403 28.346 28.738 0.019 0.000 0.901 408 Q HN 0.645 nan 8.270 nan 0.000 0.429 409 G N -0.123 108.575 108.800 -0.169 0.000 2.408 409 G HA2 -0.216 3.883 3.960 0.232 0.000 0.217 409 G HA3 -0.216 3.883 3.960 0.232 0.000 0.217 409 G C 1.157 175.559 174.900 -0.829 0.000 1.150 409 G CA 0.067 44.995 45.100 -0.288 0.000 0.776 409 G HN 0.269 nan 8.290 nan 0.000 0.542 410 F N 0.461 119.744 119.950 -1.111 0.000 2.134 410 F HA -0.111 4.554 4.527 0.232 0.000 0.299 410 F C 2.793 178.125 175.800 -0.780 0.000 1.097 410 F CA 0.579 57.856 58.000 -1.206 0.000 1.264 410 F CB 0.209 38.732 39.000 -0.795 0.000 1.001 410 F HN -0.002 nan 8.300 nan 0.000 0.479 411 V N -0.108 119.398 119.914 -0.679 0.000 2.343 411 V HA -0.324 3.935 4.120 0.232 0.000 0.247 411 V C 2.532 178.392 176.094 -0.390 0.000 1.051 411 V CA 1.707 63.577 62.300 -0.717 0.000 1.036 411 V CB -1.185 30.199 31.823 -0.732 0.000 0.654 411 V HN 0.417 nan 8.190 nan 0.000 0.451 412 A N 0.806 123.427 122.820 -0.332 0.000 1.978 412 A HA -0.270 4.189 4.320 0.232 0.000 0.220 412 A C 2.497 179.977 177.584 -0.175 0.000 1.170 412 A CA 2.589 54.493 52.037 -0.221 0.000 0.636 412 A CB -1.086 17.804 19.000 -0.183 0.000 0.810 412 A HN 0.679 nan 8.150 nan 0.000 0.448 413 T N -1.533 112.901 114.554 -0.200 0.000 2.737 413 T HA -0.162 4.327 4.350 0.232 0.000 0.269 413 T C 1.725 176.404 174.700 -0.035 0.000 1.040 413 T CA 1.825 63.876 62.100 -0.082 0.000 1.142 413 T CB -0.485 68.370 68.868 -0.022 0.000 0.861 413 T HN 0.424 nan 8.240 nan 0.000 0.456 414 I N 0.293 120.799 120.570 -0.107 0.000 2.729 414 I HA 0.136 4.445 4.170 0.232 0.000 0.256 414 I C 2.884 178.919 176.117 -0.137 0.000 1.115 414 I CA 0.572 61.779 61.300 -0.155 0.000 1.446 414 I CB -0.268 37.478 38.000 -0.423 0.000 1.176 414 I HN 0.230 nan 8.210 nan 0.000 0.446 415 E N 1.430 121.526 120.200 -0.173 0.000 2.118 415 E HA -0.280 4.210 4.350 0.232 0.000 0.195 415 E C 1.353 177.910 176.600 -0.071 0.000 0.992 415 E CA 1.592 57.920 56.400 -0.120 0.000 0.804 415 E CB 0.076 29.691 29.700 -0.141 0.000 0.741 415 E HN 0.366 nan 8.360 nan 0.000 0.458 416 D N -0.348 120.010 120.400 -0.069 0.000 2.265 416 D HA -0.130 4.649 4.640 0.232 0.000 0.208 416 D C 1.868 178.158 176.300 -0.017 0.000 0.977 416 D CA 1.617 55.592 54.000 -0.041 0.000 0.871 416 D CB -0.273 40.504 40.800 -0.039 0.000 0.925 416 D HN 0.350 nan 8.370 nan 0.000 0.485 417 T N -2.244 112.304 114.554 -0.010 0.000 3.129 417 T HA 0.140 4.629 4.350 0.232 0.000 0.251 417 T C 0.952 175.665 174.700 0.022 0.000 1.117 417 T CA -0.161 61.947 62.100 0.014 0.000 1.034 417 T CB -0.066 68.820 68.868 0.031 0.000 0.968 417 T HN -0.030 nan 8.240 nan 0.000 0.526 418 L N 1.335 122.566 121.223 0.013 0.000 2.343 418 L HA 0.544 5.023 4.340 0.232 0.000 0.275 418 L C -2.441 174.441 176.870 0.019 0.000 1.056 418 L CA -2.826 52.029 54.840 0.024 0.000 0.804 418 L CB 0.733 42.808 42.059 0.025 0.000 1.203 418 L HN -0.135 nan 8.230 nan 0.000 0.440 419 P HA 0.039 nan 4.420 nan 0.000 0.269 419 P C 0.336 177.647 177.300 0.017 0.000 1.209 419 P CA -0.283 62.830 63.100 0.021 0.000 0.776 419 P CB 0.634 32.350 31.700 0.026 0.000 0.876 420 E N 2.010 122.218 120.200 0.012 0.000 2.114 420 E HA -0.247 4.242 4.350 0.232 0.000 0.199 420 E C 1.311 177.919 176.600 0.014 0.000 1.008 420 E CA 1.718 58.123 56.400 0.009 0.000 0.810 420 E CB -0.488 29.216 29.700 0.008 0.000 0.739 420 E HN 0.652 nan 8.360 nan 0.000 0.456 421 D N -0.284 120.128 120.400 0.020 0.000 2.310 421 D HA -0.164 4.615 4.640 0.232 0.000 0.212 421 D C 1.243 177.561 176.300 0.030 0.000 0.965 421 D CA 0.536 54.551 54.000 0.024 0.000 0.879 421 D CB -0.033 40.782 40.800 0.026 0.000 0.921 421 D HN -0.001 nan 8.370 nan 0.000 0.510 422 R N 0.529 121.049 120.500 0.033 0.000 2.334 422 R HA 0.189 4.668 4.340 0.232 0.000 0.216 422 R C 0.337 176.669 176.300 0.053 0.000 0.905 422 R CA -0.106 56.023 56.100 0.047 0.000 1.064 422 R CB 0.126 30.456 30.300 0.051 0.000 1.046 422 R HN 0.241 nan 8.270 nan 0.000 0.508 423 K N 1.048 121.468 120.400 0.033 0.000 2.349 423 K HA 0.368 4.827 4.320 0.232 0.000 0.288 423 K C 0.408 177.027 176.600 0.033 0.000 1.058 423 K CA 0.032 56.330 56.287 0.018 0.000 0.953 423 K CB 1.295 33.788 32.500 -0.011 0.000 0.997 423 K HN 0.068 nan 8.250 nan 0.000 0.477 424 G N 2.200 111.026 108.800 0.042 0.000 2.725 424 G HA2 0.532 4.631 3.960 0.232 0.000 0.288 424 G HA3 0.532 4.631 3.960 0.232 0.000 0.288 424 G C -1.298 173.594 174.900 -0.014 0.000 1.399 424 G CA -0.619 44.525 45.100 0.074 0.000 0.859 424 G HN 0.385 nan 8.290 nan 0.000 0.479 425 K N -0.928 119.460 120.400 -0.019 0.000 2.509 425 K HA 0.355 4.814 4.320 0.232 0.000 0.266 425 K C -2.010 174.690 176.600 0.165 0.000 0.987 425 K CA -0.915 55.409 56.287 0.060 0.000 0.868 425 K CB 2.933 35.451 32.500 0.030 0.000 1.421 425 K HN 0.458 nan 8.250 nan 0.000 0.444 426 Y N 2.071 122.414 120.300 0.072 0.000 2.342 426 Y HA 0.150 4.838 4.550 0.231 0.000 0.338 426 Y C 0.553 176.435 175.900 -0.030 0.000 0.965 426 Y CA -1.365 56.714 58.100 -0.035 0.000 1.159 426 Y CB 0.323 38.700 38.460 -0.140 0.000 1.157 426 Y HN 0.704 nan 8.280 nan 0.000 0.486 427 F N 4.274 123.873 119.950 -0.585 0.000 2.192 427 F HA -0.265 4.403 4.527 0.236 0.000 0.301 427 F C 1.457 176.814 175.800 -0.738 0.000 1.079 427 F CA 1.969 59.315 58.000 -1.091 0.000 1.303 427 F CB -0.092 38.375 39.000 -0.889 0.000 1.024 427 F HN 0.571 nan 8.300 nan 0.000 0.494 428 N N -0.863 117.108 118.700 -1.216 0.000 2.453 428 N HA -0.158 4.721 4.740 0.232 0.000 0.183 428 N C -0.326 174.710 175.510 -0.790 0.000 1.041 428 N CA 0.789 53.173 53.050 -1.111 0.000 0.900 428 N CB -0.333 37.422 38.487 -1.221 0.000 0.961 428 N HN 0.259 nan 8.380 nan 0.000 0.443 429 Y N 0.334 120.296 120.300 -0.564 0.000 2.726 429 Y HA 0.520 5.210 4.550 0.233 0.000 0.367 429 Y C 0.139 176.071 175.900 0.053 0.000 1.038 429 Y CA -1.913 56.111 58.100 -0.126 0.000 1.174 429 Y CB -0.409 38.202 38.460 0.251 0.000 1.265 429 Y HN -0.159 nan 8.280 nan 0.000 0.622 430 A N 0.756 123.624 122.820 0.080 0.000 2.462 430 A HA 0.245 4.705 4.320 0.232 0.000 0.243 430 A C 0.013 177.812 177.584 0.358 0.000 1.076 430 A CA -0.099 52.082 52.037 0.239 0.000 0.773 430 A CB 0.165 19.291 19.000 0.211 0.000 1.010 430 A HN 0.461 nan 8.150 nan 0.000 0.493 431 D N 1.718 122.356 120.400 0.396 0.000 2.427 431 D HA 0.254 5.033 4.640 0.232 0.000 0.226 431 D C 1.398 177.898 176.300 0.333 0.000 1.076 431 D CA 0.295 54.469 54.000 0.290 0.000 0.849 431 D CB 0.824 41.743 40.800 0.199 0.000 1.052 431 D HN 0.498 nan 8.370 nan 0.000 0.515 432 T N -0.325 114.433 114.554 0.341 0.000 3.051 432 T HA -0.150 4.339 4.350 0.232 0.000 0.269 432 T C 1.565 176.339 174.700 0.124 0.000 1.127 432 T CA 1.319 63.573 62.100 0.256 0.000 1.107 432 T CB -0.454 68.525 68.868 0.186 0.000 0.898 432 T HN 0.397 nan 8.240 nan 0.000 0.517 433 T N -0.094 114.508 114.554 0.081 0.000 3.113 433 T HA 0.319 4.808 4.350 0.232 0.000 0.256 433 T C 0.689 175.366 174.700 -0.038 0.000 1.131 433 T CA -0.347 61.686 62.100 -0.111 0.000 1.074 433 T CB -0.624 68.103 68.868 -0.235 0.000 0.944 433 T HN 0.404 nan 8.240 nan 0.000 0.516 434 L N 3.009 124.255 121.223 0.039 0.000 2.417 434 L HA 0.371 4.850 4.340 0.232 0.000 0.268 434 L C 1.188 178.080 176.870 0.037 0.000 1.158 434 L CA -0.835 54.016 54.840 0.018 0.000 0.819 434 L CB 0.589 42.649 42.059 0.001 0.000 1.112 434 L HN 0.265 nan 8.230 nan 0.000 0.458 435 T N -1.867 112.695 114.554 0.015 0.000 2.816 435 T HA 0.142 4.631 4.350 0.232 0.000 0.282 435 T C 0.876 175.608 174.700 0.054 0.000 0.993 435 T CA -0.736 61.383 62.100 0.030 0.000 0.994 435 T CB 1.428 70.303 68.868 0.013 0.000 1.025 435 T HN 0.685 nan 8.240 nan 0.000 0.529 436 K N 0.549 120.990 120.400 0.069 0.000 2.097 436 K HA -0.166 4.293 4.320 0.232 0.000 0.206 436 K C 2.233 178.885 176.600 0.087 0.000 1.049 436 K CA 1.665 58.008 56.287 0.093 0.000 0.933 436 K CB -0.126 32.422 32.500 0.080 0.000 0.717 436 K HN 0.811 nan 8.250 nan 0.000 0.442 437 E N 0.839 121.073 120.200 0.056 0.000 2.047 437 E HA -0.233 4.256 4.350 0.232 0.000 0.191 437 E C 1.615 178.236 176.600 0.036 0.000 0.987 437 E CA 1.375 57.805 56.400 0.050 0.000 0.799 437 E CB -0.363 29.356 29.700 0.031 0.000 0.752 437 E HN 0.499 nan 8.360 nan 0.000 0.449 438 E N 1.454 121.657 120.200 0.006 0.000 2.051 438 E HA -0.112 4.377 4.350 0.232 0.000 0.192 438 E C 2.252 178.795 176.600 -0.095 0.000 0.991 438 E CA 1.153 57.530 56.400 -0.038 0.000 0.799 438 E CB -0.235 29.434 29.700 -0.052 0.000 0.748 438 E HN 0.392 nan 8.360 nan 0.000 0.449 439 A N 1.516 124.282 122.820 -0.089 0.000 1.883 439 A HA -0.299 4.160 4.320 0.232 0.000 0.217 439 A C 2.116 179.627 177.584 -0.121 0.000 1.186 439 A CA 1.703 53.600 52.037 -0.233 0.000 0.624 439 A CB -0.590 18.446 19.000 0.059 0.000 0.822 439 A HN 0.193 nan 8.150 nan 0.000 0.444 440 Q N -0.464 119.438 119.800 0.171 0.000 2.096 440 Q HA -0.195 4.284 4.340 0.232 0.000 0.204 440 Q C 2.139 178.302 176.000 0.271 0.000 0.982 440 Q CA 1.823 57.877 55.803 0.418 0.000 0.850 440 Q CB -0.198 28.746 28.738 0.344 0.000 0.901 440 Q HN 0.654 nan 8.270 nan 0.000 0.422 441 K N 0.300 120.762 120.400 0.103 0.000 2.057 441 K HA -0.095 4.364 4.320 0.232 0.000 0.206 441 K C 2.102 178.699 176.600 -0.005 0.000 1.050 441 K CA 0.913 57.238 56.287 0.065 0.000 0.935 441 K CB -0.053 32.466 32.500 0.032 0.000 0.715 441 K HN 0.181 nan 8.250 nan 0.000 0.439 442 L N -0.343 120.805 121.223 -0.125 0.000 2.072 442 L HA -0.152 4.327 4.340 0.232 0.000 0.205 442 L C 2.248 179.033 176.870 -0.141 0.000 1.079 442 L CA 1.080 55.817 54.840 -0.172 0.000 0.752 442 L CB -0.389 41.478 42.059 -0.321 0.000 0.906 442 L HN 0.119 nan 8.230 nan 0.000 0.436 443 Y N -1.854 118.273 120.300 -0.289 0.000 2.314 443 Y HA -0.152 4.536 4.550 0.230 0.000 0.293 443 Y C 1.818 177.210 175.900 -0.847 0.000 1.129 443 Y CA 0.503 58.189 58.100 -0.689 0.000 1.201 443 Y CB -0.187 37.339 38.460 -1.557 0.000 0.999 443 Y HN 0.225 nan 8.280 nan 0.000 0.541 444 W N -0.651 120.744 121.300 0.157 0.000 2.714 444 W HA 0.245 5.045 4.660 0.234 0.000 0.353 444 W C 0.970 177.445 176.519 -0.073 0.000 0.999 444 W CA -0.402 56.937 57.345 -0.009 0.000 1.629 444 W CB -0.163 29.316 29.460 0.032 0.000 1.106 444 W HN 0.034 nan 8.180 nan 0.000 0.545 445 R N 0.317 120.855 120.500 0.063 0.000 3.478 445 R HA -0.308 4.171 4.340 0.232 0.000 0.585 445 R C 1.877 178.218 176.300 0.068 0.000 0.241 445 R CA 2.331 58.450 56.100 0.031 0.000 1.749 445 R CB -1.755 28.509 30.300 -0.059 0.000 0.809 445 R HN 0.221 nan 8.270 nan 0.000 0.617 446 G N 0.019 108.838 108.800 0.031 0.000 2.559 446 G HA2 -0.184 3.915 3.960 0.232 0.000 0.216 446 G HA3 -0.184 3.915 3.960 0.232 0.000 0.216 446 G C 0.827 175.794 174.900 0.111 0.000 1.126 446 G CA 0.867 46.004 45.100 0.062 0.000 0.778 446 G HN 0.362 nan 8.290 nan 0.000 0.543 447 N N -0.219 118.570 118.700 0.149 0.000 2.236 447 N HA 0.073 4.952 4.740 0.232 0.000 0.196 447 N C 1.729 177.395 175.510 0.259 0.000 1.114 447 N CA -0.250 52.953 53.050 0.255 0.000 0.859 447 N CB 0.477 39.117 38.487 0.255 0.000 0.982 447 N HN 0.231 nan 8.380 nan 0.000 0.493 448 L N 1.822 123.183 121.223 0.231 0.000 2.012 448 L HA -0.124 4.355 4.340 0.232 0.000 0.210 448 L C 1.799 178.775 176.870 0.177 0.000 1.073 448 L CA 1.908 56.884 54.840 0.227 0.000 0.748 448 L CB -0.457 41.744 42.059 0.237 0.000 0.891 448 L HN 0.104 nan 8.230 nan 0.000 0.431 449 E N -0.572 119.726 120.200 0.164 0.000 2.085 449 E HA -0.296 4.193 4.350 0.232 0.000 0.194 449 E C 2.186 178.860 176.600 0.125 0.000 0.994 449 E CA 1.502 58.002 56.400 0.166 0.000 0.801 449 E CB -0.192 29.627 29.700 0.199 0.000 0.743 449 E HN 0.485 nan 8.360 nan 0.000 0.453 450 K N 0.989 121.442 120.400 0.087 0.000 2.057 450 K HA -0.123 4.336 4.320 0.232 0.000 0.206 450 K C 2.180 178.867 176.600 0.145 0.000 1.050 450 K CA 0.764 57.063 56.287 0.020 0.000 0.935 450 K CB -0.014 32.432 32.500 -0.090 0.000 0.715 450 K HN 0.060 nan 8.250 nan 0.000 0.439 451 L N 0.860 122.236 121.223 0.256 0.000 2.046 451 L HA -0.223 4.256 4.340 0.232 0.000 0.208 451 L C 2.559 179.585 176.870 0.260 0.000 1.077 451 L CA 1.391 56.397 54.840 0.276 0.000 0.747 451 L CB -0.325 41.810 42.059 0.126 0.000 0.896 451 L HN 0.316 nan 8.230 nan 0.000 0.432 452 Q N -0.553 119.343 119.800 0.161 0.000 2.167 452 Q HA -0.172 4.307 4.340 0.232 0.000 0.202 452 Q C 2.400 178.473 176.000 0.122 0.000 0.970 452 Q CA 1.445 57.314 55.803 0.110 0.000 0.855 452 Q CB -0.213 28.581 28.738 0.094 0.000 0.911 452 Q HN 0.568 nan 8.270 nan 0.000 0.438 453 A N 0.853 123.754 122.820 0.135 0.000 1.930 453 A HA -0.126 4.333 4.320 0.232 0.000 0.217 453 A C 2.008 179.671 177.584 0.131 0.000 1.175 453 A CA 0.922 53.026 52.037 0.112 0.000 0.627 453 A CB -0.461 18.587 19.000 0.079 0.000 0.815 453 A HN 0.276 nan 8.150 nan 0.000 0.443 454 I N -0.581 120.109 120.570 0.201 0.000 2.315 454 I HA -0.216 4.093 4.170 0.232 0.000 0.248 454 I C 2.471 178.844 176.117 0.427 0.000 1.117 454 I CA 1.717 63.207 61.300 0.318 0.000 1.404 454 I CB -0.156 38.041 38.000 0.328 0.000 1.071 454 I HN 0.277 nan 8.210 nan 0.000 0.419 455 K N 1.959 122.590 120.400 0.385 0.000 2.057 455 K HA -0.118 4.341 4.320 0.232 0.000 0.207 455 K C 2.044 178.691 176.600 0.079 0.000 1.049 455 K CA 1.785 58.166 56.287 0.157 0.000 0.931 455 K CB -0.394 32.025 32.500 -0.134 0.000 0.714 455 K HN 0.242 nan 8.250 nan 0.000 0.440 456 A N 0.873 123.731 122.820 0.063 0.000 1.972 456 A HA -0.185 4.274 4.320 0.232 0.000 0.219 456 A C 2.132 179.709 177.584 -0.012 0.000 1.169 456 A CA 1.921 53.966 52.037 0.013 0.000 0.635 456 A CB -0.540 18.471 19.000 0.018 0.000 0.810 456 A HN 0.462 nan 8.150 nan 0.000 0.446 457 K N -1.955 118.440 120.400 -0.009 0.000 2.076 457 K HA -0.092 4.367 4.320 0.232 0.000 0.204 457 K C 1.569 178.005 176.600 -0.273 0.000 1.051 457 K CA 1.383 57.568 56.287 -0.170 0.000 0.949 457 K CB -0.232 32.113 32.500 -0.258 0.000 0.726 457 K HN 0.496 nan 8.250 nan 0.000 0.443 458 Y N -0.337 120.000 120.300 0.062 0.000 2.503 458 Y HA 0.086 4.775 4.550 0.232 0.000 0.278 458 Y C 0.370 176.278 175.900 0.013 0.000 1.111 458 Y CA 0.353 58.493 58.100 0.067 0.000 1.270 458 Y CB 0.630 39.179 38.460 0.149 0.000 1.063 458 Y HN 0.082 nan 8.280 nan 0.000 0.548 459 D N -0.490 119.962 120.400 0.087 0.000 2.849 459 D HA 0.156 4.935 4.640 0.232 0.000 0.314 459 D C -2.192 174.058 176.300 -0.083 0.000 1.210 459 D CA -2.046 51.922 54.000 -0.053 0.000 0.756 459 D CB 0.638 41.383 40.800 -0.091 0.000 1.222 459 D HN -0.055 nan 8.370 nan 0.000 0.521 460 P HA -0.146 nan 4.420 nan 0.000 0.219 460 P C 0.502 177.755 177.300 -0.079 0.000 1.146 460 P CA 1.035 64.094 63.100 -0.067 0.000 0.808 460 P CB 0.432 32.094 31.700 -0.063 0.000 0.779 461 E N -0.685 119.454 120.200 -0.102 0.000 2.444 461 E HA 0.012 4.501 4.350 0.232 0.000 0.191 461 E C -0.057 176.473 176.600 -0.117 0.000 1.041 461 E CA -0.191 56.148 56.400 -0.102 0.000 0.883 461 E CB -0.558 29.079 29.700 -0.106 0.000 1.024 461 E HN 0.068 nan 8.360 nan 0.000 0.470 462 D N 0.328 120.650 120.400 -0.130 0.000 2.686 462 D HA -0.182 4.597 4.640 0.232 0.000 0.235 462 D C 0.658 176.877 176.300 -0.137 0.000 1.160 462 D CA 0.280 54.204 54.000 -0.126 0.000 0.645 462 D CB -1.067 39.681 40.800 -0.086 0.000 1.039 462 D HN 0.062 nan 8.370 nan 0.000 0.423 463 V N -0.277 119.493 119.914 -0.241 0.000 2.515 463 V HA -0.179 4.080 4.120 0.232 0.000 0.250 463 V C 1.878 177.911 176.094 -0.102 0.000 1.058 463 V CA 1.629 63.768 62.300 -0.269 0.000 1.064 463 V CB -0.462 31.069 31.823 -0.486 0.000 0.675 463 V HN 0.335 nan 8.190 nan 0.000 0.461 464 F N 0.733 120.667 119.950 -0.026 0.000 2.693 464 F HA 0.452 5.118 4.527 0.231 0.000 0.303 464 F C 1.584 177.388 175.800 0.007 0.000 1.097 464 F CA -0.793 57.209 58.000 0.003 0.000 1.330 464 F CB -1.157 37.840 39.000 -0.004 0.000 1.067 464 F HN 0.098 nan 8.300 nan 0.000 0.565 465 G N 0.935 109.814 108.800 0.132 0.000 2.594 465 G HA2 0.299 4.398 3.960 0.232 0.000 0.243 465 G HA3 0.299 4.398 3.960 0.232 0.000 0.243 465 G C -0.066 174.950 174.900 0.194 0.000 1.229 465 G CA -0.336 44.814 45.100 0.083 0.000 0.843 465 G HN 0.390 nan 8.290 nan 0.000 0.578 466 N N -2.235 116.547 118.700 0.137 0.000 2.890 466 N HA 0.349 5.228 4.740 0.232 0.000 0.317 466 N C 0.938 176.523 175.510 0.125 0.000 1.355 466 N CA -0.177 52.979 53.050 0.177 0.000 0.803 466 N CB 1.159 39.742 38.487 0.159 0.000 1.465 466 N HN 0.622 nan 8.380 nan 0.000 0.591 467 V N -2.684 117.313 119.914 0.138 0.000 3.241 467 V HA 0.009 4.268 4.120 0.232 0.000 0.269 467 V C 0.939 177.108 176.094 0.125 0.000 1.151 467 V CA 1.449 63.827 62.300 0.129 0.000 1.158 467 V CB -1.300 30.604 31.823 0.136 0.000 0.764 467 V HN 0.657 nan 8.190 nan 0.000 0.508 468 V N -2.646 117.323 119.914 0.092 0.000 3.372 468 V HA 0.439 4.698 4.120 0.232 0.000 0.304 468 V C 0.717 176.913 176.094 0.171 0.000 1.530 468 V CA 0.206 62.597 62.300 0.152 0.000 1.080 468 V CB -0.489 31.485 31.823 0.252 0.000 0.929 468 V HN 0.549 nan 8.190 nan 0.000 0.455 469 S N 0.423 116.145 115.700 0.037 0.000 2.614 469 S HA 0.580 5.189 4.470 0.232 0.000 0.265 469 S C 0.227 174.761 174.600 -0.111 0.000 1.303 469 S CA -0.304 57.854 58.200 -0.070 0.000 1.000 469 S CB 1.477 64.577 63.200 -0.167 0.000 0.935 469 S HN 0.406 nan 8.310 nan 0.000 0.551 470 V N 2.223 121.917 119.914 -0.366 0.000 2.557 470 V HA 0.048 4.307 4.120 0.232 0.000 0.301 470 V C 0.772 176.715 176.094 -0.251 0.000 1.026 470 V CA 0.436 62.536 62.300 -0.334 0.000 1.137 470 V CB -0.590 30.943 31.823 -0.483 0.000 0.917 470 V HN 0.841 nan 8.190 nan 0.000 0.484 471 E N 7.143 127.274 120.200 -0.116 0.000 2.283 471 E HA 0.312 4.801 4.350 0.232 0.000 0.271 471 E C -2.351 174.203 176.600 -0.076 0.000 1.031 471 E CA -1.975 54.373 56.400 -0.086 0.000 0.868 471 E CB 1.049 30.732 29.700 -0.028 0.000 1.094 471 E HN 0.487 nan 8.360 nan 0.000 0.401 472 P HA 0.184 nan 4.420 nan 0.000 0.277 472 P C -0.748 176.545 177.300 -0.013 0.000 1.354 472 P CA 0.419 63.493 63.100 -0.042 0.000 0.891 472 P CB -0.017 31.650 31.700 -0.056 0.000 1.058 473 I N 2.801 123.380 120.570 0.015 0.000 2.503 473 I HA 0.353 4.662 4.170 0.232 0.000 0.282 473 I C 0.439 176.590 176.117 0.056 0.000 1.059 473 I CA -1.009 60.306 61.300 0.026 0.000 1.081 473 I CB 1.995 40.014 38.000 0.031 0.000 1.210 473 I HN 0.224 nan 8.210 nan 0.000 0.450 474 A N 5.469 128.314 122.820 0.041 0.000 2.386 474 A HA 0.353 4.812 4.320 0.232 0.000 0.248 474 A C -0.652 176.991 177.584 0.098 0.000 1.082 474 A CA 0.214 52.291 52.037 0.067 0.000 0.789 474 A CB 0.335 19.354 19.000 0.033 0.000 1.025 474 A HN 0.611 nan 8.150 nan 0.000 0.490 475 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 475 Y HA 0.000 4.540 4.550 -0.017 0.000 0.201 475 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 475 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 475 Y HN 0.000 nan 8.280 nan 0.000 0.758