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 2qjk_1_D DATA FIRST_RESID 3 DATA SEQUENCE GIPHDHYEPR TGIEKWLHSR LPIVALAYDT IMIPTPRNLN WMWIWGVVLA DATA SEQUENCE FCLVLQIVTG IVLAMHYTPH VDLAFASVEH IMRNVNGGFM LRYLHANGAS DATA SEQUENCE LFFIAVYLHI FRGLYYGSYK APREVTWIVG MLIYLAMMAT AFMGYVLPWG DATA SEQUENCE QMSFWGATVI TGLFGAIPGI GHSIQTWLLG GPAVDNATLN RFFSLHYLLP DATA SEQUENCE FVIAALVAIH IWAFHSTGNN NPTGVEVRRT SKAEAQKDTV PFWPYFIIKD DATA SEQUENCE VFALAVVLLV FFAIVGFMPN YLGHPDNYIE ANPLRTPAHI VPEWYFLPFY DATA SEQUENCE AILRAFTADV WVVQIANFIS FGIIDAKFFG VLAMFGAILV MALVPWLDTS DATA SEQUENCE PVRSGRYRPM FKIYFWLLAA DFVILTWVGA QQTTFPYDWI SLIASAYWFA DATA SEQUENCE YFLVILPILG AIEKPVAPPA TIEEDFNA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.935 174.900 0.058 0.000 0.946 3 G CA 0.000 45.149 45.100 0.081 0.000 0.502 4 I N 1.179 121.805 120.570 0.093 0.000 2.577 4 I HA 0.460 4.630 4.170 0.000 0.000 0.300 4 I C -2.286 173.824 176.117 -0.011 0.000 0.990 4 I CA -2.873 58.466 61.300 0.066 0.000 1.283 4 I CB 1.187 39.252 38.000 0.109 0.000 1.411 4 I HN -0.206 nan 8.210 nan 0.000 0.515 5 P HA 0.252 nan 4.420 nan 0.000 0.277 5 P C -1.380 175.876 177.300 -0.072 0.000 1.354 5 P CA -0.012 63.010 63.100 -0.130 0.000 0.891 5 P CB 0.016 31.678 31.700 -0.064 0.000 1.058 6 H N -0.091 119.013 119.070 0.056 0.000 3.024 6 H HA 0.773 5.329 4.556 0.000 0.000 0.305 6 H C -1.043 174.334 175.328 0.083 0.000 1.506 6 H CA -1.270 54.829 56.048 0.085 0.000 1.324 6 H CB 0.338 30.168 29.762 0.114 0.000 1.925 6 H HN 0.105 nan 8.280 nan 0.000 0.661 7 D N -1.285 119.374 120.400 0.432 0.000 2.502 7 D HA 0.203 4.843 4.640 0.000 0.000 0.249 7 D C -0.081 176.546 176.300 0.546 0.000 1.092 7 D CA -0.817 53.379 54.000 0.327 0.000 0.839 7 D CB 0.745 41.681 40.800 0.226 0.000 1.264 7 D HN 0.859 nan 8.370 nan 0.000 0.511 8 H N -0.364 118.936 119.070 0.383 0.000 2.598 8 H HA 0.220 4.776 4.556 0.000 0.000 0.371 8 H C -0.690 174.728 175.328 0.150 0.000 1.468 8 H CA -1.058 55.202 56.048 0.353 0.000 1.454 8 H CB 0.457 30.377 29.762 0.264 0.000 1.579 8 H HN 0.517 nan 8.280 nan 0.000 0.611 9 Y N 0.493 120.740 120.300 -0.088 0.000 2.319 9 Y HA 0.203 4.753 4.550 0.000 0.000 0.328 9 Y C -0.666 174.986 175.900 -0.414 0.000 1.133 9 Y CA -0.551 57.230 58.100 -0.532 0.000 1.265 9 Y CB 1.088 39.254 38.460 -0.491 0.000 1.218 9 Y HN 0.737 nan 8.280 nan 0.000 0.508 10 E N 7.453 127.069 120.200 -0.974 0.000 2.246 10 E HA 0.451 4.801 4.350 0.000 0.000 0.266 10 E C -2.853 173.178 176.600 -0.949 0.000 0.880 10 E CA -2.671 53.246 56.400 -0.806 0.000 0.762 10 E CB 1.482 30.927 29.700 -0.425 0.000 1.180 10 E HN 0.407 nan 8.360 nan 0.000 0.416 11 P HA 0.132 nan 4.420 nan 0.000 0.266 11 P C -0.071 177.063 177.300 -0.276 0.000 1.195 11 P CA -0.205 62.612 63.100 -0.472 0.000 0.768 11 P CB 0.873 32.407 31.700 -0.277 0.000 0.838 12 R N 0.584 120.984 120.500 -0.166 0.000 2.207 12 R HA 0.189 4.529 4.340 0.000 0.000 0.184 12 R C 0.524 176.800 176.300 -0.041 0.000 1.280 12 R CA 0.729 56.771 56.100 -0.096 0.000 1.166 12 R CB -1.105 29.149 30.300 -0.076 0.000 1.116 12 R HN 0.370 nan 8.270 nan 0.000 0.494 13 T N 0.506 115.055 114.554 -0.009 0.000 2.795 13 T HA 0.150 4.500 4.350 0.000 0.000 0.314 13 T C 1.496 176.214 174.700 0.030 0.000 1.069 13 T CA 0.482 62.589 62.100 0.013 0.000 1.071 13 T CB 0.972 69.857 68.868 0.028 0.000 0.988 13 T HN 0.423 nan 8.240 nan 0.000 0.543 14 G N 0.525 109.343 108.800 0.029 0.000 2.421 14 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 14 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 14 G C 1.500 176.465 174.900 0.108 0.000 1.171 14 G CA 0.457 45.587 45.100 0.050 0.000 0.775 14 G HN 0.749 nan 8.290 nan 0.000 0.543 15 I N 0.630 121.248 120.570 0.080 0.000 2.185 15 I HA -0.240 3.930 4.170 0.000 0.000 0.246 15 I C 2.759 179.014 176.117 0.230 0.000 1.088 15 I CA 1.488 62.868 61.300 0.132 0.000 1.347 15 I CB -0.315 37.727 38.000 0.069 0.000 1.041 15 I HN 0.284 nan 8.210 nan 0.000 0.415 16 E N 1.060 121.358 120.200 0.163 0.000 2.017 16 E HA -0.235 4.115 4.350 0.000 0.000 0.193 16 E C 2.219 178.939 176.600 0.199 0.000 0.997 16 E CA 1.336 57.846 56.400 0.184 0.000 0.804 16 E CB -0.054 29.726 29.700 0.133 0.000 0.757 16 E HN 0.470 nan 8.360 nan 0.000 0.448 17 K N 0.002 120.483 120.400 0.135 0.000 2.063 17 K HA -0.216 4.104 4.320 0.000 0.000 0.208 17 K C 1.914 178.619 176.600 0.175 0.000 1.048 17 K CA 1.521 57.872 56.287 0.106 0.000 0.928 17 K CB -0.347 32.187 32.500 0.057 0.000 0.713 17 K HN 0.241 nan 8.250 nan 0.000 0.442 18 W N 1.844 123.167 121.300 0.039 0.000 2.355 18 W HA -0.212 4.448 4.660 0.000 0.000 0.309 18 W C 1.907 178.455 176.519 0.049 0.000 1.206 18 W CA 1.092 58.458 57.345 0.035 0.000 1.284 18 W CB -0.439 29.034 29.460 0.020 0.000 1.145 18 W HN -0.008 nan 8.180 nan 0.000 0.502 19 L N 0.262 121.615 121.223 0.216 0.000 1.994 19 L HA -0.235 4.105 4.340 0.000 0.000 0.208 19 L C 2.784 179.626 176.870 -0.046 0.000 1.071 19 L CA 2.570 57.430 54.840 0.032 0.000 0.745 19 L CB -1.694 40.476 42.059 0.185 0.000 0.892 19 L HN 0.194 nan 8.230 nan 0.000 0.431 20 H N -0.543 118.524 119.070 -0.005 0.000 2.387 20 H HA -0.117 4.439 4.556 0.000 0.000 0.299 20 H C 2.123 177.410 175.328 -0.068 0.000 1.099 20 H CA 1.706 57.755 56.048 0.000 0.000 1.315 20 H CB 0.023 29.840 29.762 0.091 0.000 1.380 20 H HN 0.566 nan 8.280 nan 0.000 0.513 21 S N -0.054 115.707 115.700 0.102 0.000 2.474 21 S HA -0.030 4.440 4.470 0.000 0.000 0.235 21 S C 2.034 176.553 174.600 -0.134 0.000 0.997 21 S CA 0.674 58.883 58.200 0.016 0.000 0.949 21 S CB 0.093 63.271 63.200 -0.037 0.000 0.766 21 S HN 0.428 nan 8.310 nan 0.000 0.517 22 R N -0.495 119.861 120.500 -0.241 0.000 2.140 22 R HA 0.471 4.811 4.340 0.000 0.000 0.200 22 R C -0.469 175.694 176.300 -0.228 0.000 1.069 22 R CA 0.182 56.114 56.100 -0.281 0.000 1.088 22 R CB 0.089 30.111 30.300 -0.463 0.000 1.012 22 R HN 0.335 nan 8.270 nan 0.000 0.500 23 L N 2.517 123.600 121.223 -0.233 0.000 2.573 23 L HA 0.344 4.684 4.340 0.000 0.000 0.260 23 L C -2.552 174.178 176.870 -0.233 0.000 0.997 23 L CA -1.843 52.876 54.840 -0.202 0.000 0.890 23 L CB 2.013 43.977 42.059 -0.159 0.000 1.179 23 L HN -0.113 nan 8.230 nan 0.000 0.439 24 P HA -0.025 nan 4.420 nan 0.000 0.286 24 P C 1.333 178.464 177.300 -0.283 0.000 1.577 24 P CA 0.381 63.222 63.100 -0.432 0.000 0.805 24 P CB -0.064 31.297 31.700 -0.564 0.000 1.706 25 I N -0.304 120.141 120.570 -0.208 0.000 2.335 25 I HA -0.217 3.953 4.170 0.000 0.000 0.251 25 I C 1.748 177.748 176.117 -0.195 0.000 1.129 25 I CA 1.168 62.364 61.300 -0.174 0.000 1.402 25 I CB 0.204 38.129 38.000 -0.125 0.000 1.069 25 I HN -0.141 nan 8.210 nan 0.000 0.424 26 V N 1.248 121.026 119.914 -0.226 0.000 2.453 26 V HA -0.199 3.921 4.120 0.000 0.000 0.247 26 V C 2.735 178.491 176.094 -0.564 0.000 1.048 26 V CA 1.537 63.654 62.300 -0.306 0.000 1.049 26 V CB -1.187 30.489 31.823 -0.246 0.000 0.672 26 V HN 0.562 nan 8.190 nan 0.000 0.457 27 A N 0.292 122.708 122.820 -0.673 0.000 1.851 27 A HA -0.242 4.078 4.320 0.000 0.000 0.216 27 A C 2.195 179.644 177.584 -0.225 0.000 1.195 27 A CA 2.285 53.939 52.037 -0.639 0.000 0.622 27 A CB -0.753 18.114 19.000 -0.221 0.000 0.831 27 A HN 0.422 nan 8.150 nan 0.000 0.444 28 L N -0.181 120.932 121.223 -0.183 0.000 1.978 28 L HA -0.238 4.102 4.340 0.000 0.000 0.218 28 L C 2.818 179.620 176.870 -0.113 0.000 1.075 28 L CA 2.667 57.427 54.840 -0.133 0.000 0.767 28 L CB -0.846 41.114 42.059 -0.166 0.000 0.890 28 L HN 0.416 nan 8.230 nan 0.000 0.434 29 A N -1.716 121.028 122.820 -0.125 0.000 1.927 29 A HA -0.339 3.981 4.320 0.000 0.000 0.220 29 A C 2.260 179.822 177.584 -0.037 0.000 1.185 29 A CA 2.214 54.198 52.037 -0.088 0.000 0.639 29 A CB -1.301 17.645 19.000 -0.089 0.000 0.820 29 A HN 0.700 nan 8.150 nan 0.000 0.451 30 Y N 1.307 121.507 120.300 -0.166 0.000 2.049 30 Y HA -0.251 4.299 4.550 0.000 0.000 0.277 30 Y C 1.980 177.876 175.900 -0.006 0.000 1.143 30 Y CA 2.248 60.300 58.100 -0.080 0.000 1.115 30 Y CB -0.400 37.998 38.460 -0.103 0.000 0.975 30 Y HN 0.378 nan 8.280 nan 0.000 0.487 31 D N -0.745 119.684 120.400 0.048 0.000 2.239 31 D HA -0.183 4.457 4.640 0.000 0.000 0.202 31 D C 1.990 178.233 176.300 -0.095 0.000 0.993 31 D CA 1.879 55.844 54.000 -0.057 0.000 0.874 31 D CB -0.414 40.411 40.800 0.042 0.000 0.922 31 D HN 0.435 nan 8.370 nan 0.000 0.464 32 T N 0.329 114.825 114.554 -0.097 0.000 2.896 32 T HA -0.022 4.328 4.350 0.000 0.000 0.263 32 T C 1.767 176.511 174.700 0.075 0.000 1.050 32 T CA 0.111 62.146 62.100 -0.108 0.000 1.140 32 T CB 0.151 68.900 68.868 -0.197 0.000 0.877 32 T HN 0.026 nan 8.240 nan 0.000 0.457 33 I N 0.455 121.062 120.570 0.061 0.000 3.728 33 I HA 0.254 4.424 4.170 0.000 0.000 0.307 33 I C 1.254 177.530 176.117 0.265 0.000 1.276 33 I CA 0.539 61.990 61.300 0.252 0.000 1.285 33 I CB -0.015 38.086 38.000 0.167 0.000 1.038 33 I HN 0.102 nan 8.210 nan 0.000 0.445 34 M N -0.378 119.204 119.600 -0.030 0.000 2.337 34 M HA 0.282 4.762 4.480 0.000 0.000 0.256 34 M C 0.795 177.115 176.300 0.034 0.000 1.075 34 M CA -0.159 55.086 55.300 -0.092 0.000 1.024 34 M CB -0.170 32.001 32.600 -0.715 0.000 1.429 34 M HN 0.003 nan 8.290 nan 0.000 0.497 35 I N 4.938 125.541 120.570 0.056 0.000 2.906 35 I HA -0.046 4.124 4.170 0.000 0.000 0.302 35 I C -1.732 174.471 176.117 0.143 0.000 1.220 35 I CA -0.706 60.626 61.300 0.054 0.000 1.441 35 I CB 0.797 38.806 38.000 0.015 0.000 1.336 35 I HN -0.028 nan 8.210 nan 0.000 0.565 36 P HA 0.101 nan 4.420 nan 0.000 0.271 36 P C -1.178 176.198 177.300 0.126 0.000 1.226 36 P CA -0.032 63.154 63.100 0.144 0.000 0.765 36 P CB 0.615 32.392 31.700 0.129 0.000 0.835 37 T N 5.297 119.964 114.554 0.190 0.000 2.848 37 T HA 0.383 4.733 4.350 0.000 0.000 0.285 37 T C -2.608 172.166 174.700 0.122 0.000 0.995 37 T CA -1.920 60.283 62.100 0.171 0.000 0.970 37 T CB 1.223 70.284 68.868 0.321 0.000 0.976 37 T HN 0.263 nan 8.240 nan 0.000 0.441 38 P HA -0.001 nan 4.420 nan 0.000 0.261 38 P C 0.461 177.678 177.300 -0.139 0.000 1.158 38 P CA 0.239 63.260 63.100 -0.131 0.000 0.758 38 P CB 0.799 32.382 31.700 -0.196 0.000 0.763 39 R N 2.847 123.127 120.500 -0.366 0.000 2.115 39 R HA -0.121 4.219 4.340 0.000 0.000 0.230 39 R C 1.845 177.827 176.300 -0.529 0.000 1.111 39 R CA 1.488 57.165 56.100 -0.705 0.000 0.976 39 R CB -0.507 28.803 30.300 -1.650 0.000 0.870 39 R HN 0.579 nan 8.270 nan 0.000 0.445 40 N N 1.523 120.016 118.700 -0.345 0.000 2.512 40 N HA -0.095 4.645 4.740 0.000 0.000 0.183 40 N C 0.248 175.586 175.510 -0.287 0.000 1.073 40 N CA 0.402 53.363 53.050 -0.148 0.000 0.911 40 N CB -0.344 38.089 38.487 -0.091 0.000 0.964 40 N HN 0.164 nan 8.380 nan 0.000 0.447 41 L N 2.019 122.978 121.223 -0.440 0.000 2.653 41 L HA -0.137 4.203 4.340 0.000 0.000 0.288 41 L C 0.700 177.269 176.870 -0.501 0.000 1.243 41 L CA 0.097 54.470 54.840 -0.778 0.000 0.906 41 L CB -0.379 41.173 42.059 -0.846 0.000 1.154 41 L HN 0.360 nan 8.230 nan 0.000 0.498 42 N N 1.478 119.887 118.700 -0.484 0.000 2.681 42 N HA 0.169 4.909 4.740 0.000 0.000 0.311 42 N C 0.315 175.762 175.510 -0.105 0.000 1.303 42 N CA -0.636 52.235 53.050 -0.300 0.000 0.926 42 N CB 0.060 38.508 38.487 -0.065 0.000 1.136 42 N HN 0.482 nan 8.380 nan 0.000 0.592 43 W N -1.206 120.232 121.300 0.229 0.000 2.468 43 W HA 0.071 4.731 4.660 0.000 0.000 0.262 43 W C 1.293 177.975 176.519 0.271 0.000 1.241 43 W CA -0.104 57.360 57.345 0.199 0.000 1.232 43 W CB -0.041 29.520 29.460 0.169 0.000 1.124 43 W HN 0.294 nan 8.180 nan 0.000 0.597 44 M N -1.031 118.956 119.600 0.645 0.000 2.682 44 M HA -0.075 4.405 4.480 0.000 0.000 0.235 44 M C 0.816 177.417 176.300 0.502 0.000 1.114 44 M CA 0.726 56.424 55.300 0.663 0.000 1.053 44 M CB -0.981 31.952 32.600 0.555 0.000 1.599 44 M HN 0.323 nan 8.290 nan 0.000 0.520 45 W N 0.116 121.491 121.300 0.124 0.000 3.220 45 W HA 0.127 4.787 4.660 0.000 0.000 0.328 45 W C 1.688 178.209 176.519 0.004 0.000 1.205 45 W CA 0.107 57.476 57.345 0.041 0.000 1.773 45 W CB 0.253 29.646 29.460 -0.112 0.000 1.086 45 W HN 0.235 nan 8.180 nan 0.000 0.622 46 I N -3.145 117.466 120.570 0.069 0.000 2.761 46 I HA -0.102 4.068 4.170 0.000 0.000 0.261 46 I C 1.801 177.755 176.117 -0.271 0.000 1.198 46 I CA 0.993 62.219 61.300 -0.124 0.000 1.482 46 I CB -0.764 37.078 38.000 -0.263 0.000 1.100 46 I HN -0.190 nan 8.210 nan 0.000 0.445 47 W N 2.343 123.730 121.300 0.146 0.000 2.325 47 W HA -0.062 4.598 4.660 0.000 0.000 0.299 47 W C 2.710 179.178 176.519 -0.086 0.000 1.215 47 W CA 1.300 58.684 57.345 0.065 0.000 1.244 47 W CB -0.925 28.613 29.460 0.131 0.000 1.140 47 W HN 0.223 nan 8.180 nan 0.000 0.523 48 G N 0.294 109.116 108.800 0.036 0.000 2.491 48 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 48 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 48 G C 1.533 176.442 174.900 0.015 0.000 1.180 48 G CA 1.715 46.745 45.100 -0.118 0.000 0.774 48 G HN 0.179 nan 8.290 nan 0.000 0.562 49 V N 0.461 120.416 119.914 0.070 0.000 2.358 49 V HA -0.161 3.959 4.120 0.000 0.000 0.246 49 V C 3.119 179.263 176.094 0.083 0.000 1.047 49 V CA 1.546 63.908 62.300 0.103 0.000 1.035 49 V CB -0.141 31.756 31.823 0.122 0.000 0.658 49 V HN 0.262 nan 8.190 nan 0.000 0.452 50 V N -0.225 119.711 119.914 0.036 0.000 2.453 50 V HA -0.307 3.813 4.120 0.000 0.000 0.252 50 V C 2.242 178.396 176.094 0.100 0.000 1.068 50 V CA 1.999 64.331 62.300 0.053 0.000 1.070 50 V CB -0.690 31.202 31.823 0.114 0.000 0.664 50 V HN 0.443 nan 8.190 nan 0.000 0.461 51 L N -0.160 121.118 121.223 0.091 0.000 2.005 51 L HA -0.101 4.239 4.340 0.000 0.000 0.207 51 L C 2.809 179.658 176.870 -0.034 0.000 1.072 51 L CA 1.468 56.352 54.840 0.073 0.000 0.744 51 L CB -0.881 41.224 42.059 0.077 0.000 0.895 51 L HN 0.332 nan 8.230 nan 0.000 0.433 52 A N 0.339 123.180 122.820 0.035 0.000 1.870 52 A HA -0.362 3.958 4.320 0.000 0.000 0.219 52 A C 2.197 179.753 177.584 -0.047 0.000 1.224 52 A CA 2.397 54.450 52.037 0.028 0.000 0.650 52 A CB -1.315 17.749 19.000 0.106 0.000 0.836 52 A HN 0.430 nan 8.150 nan 0.000 0.454 53 F N 0.471 120.353 119.950 -0.113 0.000 2.063 53 F HA -0.333 4.194 4.527 0.000 0.000 0.298 53 F C 2.582 178.221 175.800 -0.267 0.000 1.109 53 F CA 1.945 59.863 58.000 -0.136 0.000 1.212 53 F CB -0.823 38.115 39.000 -0.102 0.000 0.973 53 F HN 0.345 nan 8.300 nan 0.000 0.480 54 C N 0.090 119.237 119.300 -0.255 0.000 2.398 54 C HA -0.208 4.253 4.460 0.000 0.000 0.276 54 C C 2.657 177.117 174.990 -0.884 0.000 1.222 54 C CA 1.114 59.743 59.018 -0.648 0.000 1.746 54 C CB -1.566 25.600 27.740 -0.957 0.000 2.039 54 C HN 0.668 nan 8.230 nan 0.000 0.470 55 L N 0.879 121.602 121.223 -0.832 0.000 1.989 55 L HA -0.125 4.215 4.340 0.000 0.000 0.211 55 L C 2.510 179.135 176.870 -0.409 0.000 1.071 55 L CA 2.019 56.512 54.840 -0.578 0.000 0.749 55 L CB -0.876 41.017 42.059 -0.277 0.000 0.890 55 L HN 0.232 nan 8.230 nan 0.000 0.431 56 V N -0.625 119.066 119.914 -0.371 0.000 2.237 56 V HA -0.283 3.837 4.120 0.000 0.000 0.245 56 V C 2.481 178.352 176.094 -0.373 0.000 1.046 56 V CA 1.678 63.788 62.300 -0.317 0.000 1.007 56 V CB -0.927 30.721 31.823 -0.291 0.000 0.638 56 V HN 0.542 nan 8.190 nan 0.000 0.445 57 L N 0.394 121.276 121.223 -0.569 0.000 1.991 57 L HA -0.274 4.066 4.340 0.000 0.000 0.221 57 L C 2.552 179.273 176.870 -0.249 0.000 1.079 57 L CA 2.176 56.734 54.840 -0.470 0.000 0.778 57 L CB -1.044 40.652 42.059 -0.605 0.000 0.893 57 L HN 0.301 nan 8.230 nan 0.000 0.437 58 Q N -0.243 119.382 119.800 -0.290 0.000 2.112 58 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 58 Q C 2.387 178.343 176.000 -0.073 0.000 0.987 58 Q CA 2.504 58.215 55.803 -0.153 0.000 0.858 58 Q CB -0.531 28.036 28.738 -0.284 0.000 0.905 58 Q HN 0.696 nan 8.270 nan 0.000 0.420 59 I N 0.248 120.695 120.570 -0.205 0.000 2.202 59 I HA -0.218 3.952 4.170 0.000 0.000 0.242 59 I C 2.479 178.492 176.117 -0.174 0.000 1.091 59 I CA 1.150 62.304 61.300 -0.244 0.000 1.368 59 I CB -0.563 37.274 38.000 -0.273 0.000 1.058 59 I HN 0.097 nan 8.210 nan 0.000 0.410 60 V N -0.094 119.744 119.914 -0.126 0.000 2.270 60 V HA -0.228 3.892 4.120 0.000 0.000 0.245 60 V C 2.561 178.619 176.094 -0.061 0.000 1.043 60 V CA 2.350 64.604 62.300 -0.077 0.000 1.014 60 V CB -1.615 30.171 31.823 -0.061 0.000 0.645 60 V HN 0.567 nan 8.190 nan 0.000 0.447 61 T N -1.279 113.256 114.554 -0.033 0.000 2.803 61 T HA -0.045 4.305 4.350 0.000 0.000 0.269 61 T C 2.007 176.636 174.700 -0.119 0.000 1.052 61 T CA 1.679 63.773 62.100 -0.009 0.000 1.136 61 T CB -1.354 67.571 68.868 0.094 0.000 0.864 61 T HN 0.812 nan 8.240 nan 0.000 0.467 62 G N 2.039 110.734 108.800 -0.176 0.000 2.484 62 G HA2 -0.069 3.891 3.960 0.000 0.000 0.215 62 G HA3 -0.069 3.891 3.960 0.000 0.000 0.215 62 G C 1.525 176.264 174.900 -0.269 0.000 1.219 62 G CA 0.816 45.689 45.100 -0.378 0.000 0.791 62 G HN 0.553 nan 8.290 nan 0.000 0.550 63 I N 0.582 121.017 120.570 -0.226 0.000 2.185 63 I HA -0.235 3.935 4.170 0.000 0.000 0.246 63 I C 2.813 178.928 176.117 -0.003 0.000 1.088 63 I CA 0.825 62.058 61.300 -0.111 0.000 1.347 63 I CB -0.562 37.422 38.000 -0.027 0.000 1.041 63 I HN 0.040 nan 8.210 nan 0.000 0.415 64 V N 1.161 121.073 119.914 -0.005 0.000 2.233 64 V HA -0.302 3.818 4.120 0.000 0.000 0.247 64 V C 2.464 178.632 176.094 0.125 0.000 1.050 64 V CA 1.968 64.305 62.300 0.061 0.000 1.010 64 V CB -0.603 31.250 31.823 0.050 0.000 0.637 64 V HN 0.353 nan 8.190 nan 0.000 0.444 65 L N 0.173 121.431 121.223 0.058 0.000 2.043 65 L HA -0.233 4.107 4.340 0.000 0.000 0.212 65 L C 2.683 179.661 176.870 0.179 0.000 1.075 65 L CA 1.716 56.621 54.840 0.108 0.000 0.752 65 L CB -0.810 41.212 42.059 -0.062 0.000 0.891 65 L HN 0.395 nan 8.230 nan 0.000 0.432 66 A N -0.372 122.530 122.820 0.136 0.000 2.084 66 A HA -0.238 4.082 4.320 0.000 0.000 0.221 66 A C 2.192 179.913 177.584 0.228 0.000 1.161 66 A CA 1.811 54.026 52.037 0.298 0.000 0.653 66 A CB -0.558 18.634 19.000 0.320 0.000 0.802 66 A HN 0.474 nan 8.150 nan 0.000 0.457 67 M N -1.392 118.245 119.600 0.061 0.000 2.619 67 M HA 0.010 4.490 4.480 0.000 0.000 0.251 67 M C 1.025 177.048 176.300 -0.460 0.000 1.106 67 M CA 0.790 55.979 55.300 -0.185 0.000 1.086 67 M CB -0.160 32.255 32.600 -0.308 0.000 1.465 67 M HN 0.466 nan 8.290 nan 0.000 0.506 68 H N -2.614 116.537 119.070 0.136 0.000 3.440 68 H HA 0.175 4.731 4.556 0.000 0.000 0.259 68 H C -0.292 175.103 175.328 0.111 0.000 1.120 68 H CA -0.218 55.906 56.048 0.126 0.000 1.191 68 H CB 0.416 30.276 29.762 0.163 0.000 1.537 68 H HN 0.237 nan 8.280 nan 0.000 0.547 69 Y N 2.532 122.881 120.300 0.083 0.000 2.336 69 Y HA 0.238 4.788 4.550 0.000 0.000 0.331 69 Y C -0.142 175.676 175.900 -0.137 0.000 1.211 69 Y CA 0.214 58.314 58.100 0.000 0.000 1.346 69 Y CB 1.028 39.505 38.460 0.029 0.000 1.271 69 Y HN -0.212 nan 8.280 nan 0.000 0.538 70 T N 8.417 122.350 114.554 -1.036 0.000 2.912 70 T HA 0.242 4.592 4.350 0.000 0.000 0.326 70 T C -2.833 171.216 174.700 -1.085 0.000 1.080 70 T CA -1.398 60.209 62.100 -0.821 0.000 1.000 70 T CB 0.947 69.523 68.868 -0.487 0.000 1.008 70 T HN 0.431 nan 8.240 nan 0.000 0.473 71 P HA 0.111 nan 4.420 nan 0.000 0.256 71 P C -0.674 176.473 177.300 -0.256 0.000 1.688 71 P CA 0.186 63.030 63.100 -0.426 0.000 1.162 71 P CB -0.156 31.287 31.700 -0.428 0.000 1.870 72 H N 3.593 122.391 119.070 -0.454 0.000 3.218 72 H HA 0.004 4.560 4.556 0.000 0.000 0.300 72 H C 1.003 176.057 175.328 -0.458 0.000 1.304 72 H CA -0.220 55.581 56.048 -0.411 0.000 1.562 72 H CB 1.001 30.578 29.762 -0.309 0.000 2.216 72 H HN -0.001 nan 8.280 nan 0.000 0.371 73 V N 1.973 121.418 119.914 -0.781 0.000 2.314 73 V HA -0.415 3.705 4.120 0.000 0.000 0.256 73 V C 1.728 177.691 176.094 -0.219 0.000 1.090 73 V CA 2.566 64.412 62.300 -0.756 0.000 1.105 73 V CB -0.531 30.909 31.823 -0.637 0.000 0.785 73 V HN 0.662 nan 8.190 nan 0.000 0.464 74 D N 0.115 120.543 120.400 0.048 0.000 2.218 74 D HA -0.021 4.619 4.640 0.000 0.000 0.204 74 D C 1.999 178.320 176.300 0.036 0.000 0.976 74 D CA 2.053 56.109 54.000 0.094 0.000 0.853 74 D CB -0.002 40.888 40.800 0.149 0.000 0.939 74 D HN 0.599 nan 8.370 nan 0.000 0.481 75 L N -0.104 121.120 121.223 0.001 0.000 2.435 75 L HA 0.220 4.560 4.340 0.000 0.000 0.195 75 L C 2.485 179.295 176.870 -0.100 0.000 1.072 75 L CA 0.488 55.275 54.840 -0.089 0.000 0.833 75 L CB -0.671 41.271 42.059 -0.195 0.000 1.081 75 L HN -0.151 nan 8.230 nan 0.000 0.485 76 A N 1.132 123.830 122.820 -0.204 0.000 1.853 76 A HA -0.400 3.920 4.320 0.000 0.000 0.255 76 A C 2.139 179.768 177.584 0.076 0.000 2.273 76 A CA 2.961 54.864 52.037 -0.224 0.000 0.797 76 A CB -1.499 17.395 19.000 -0.176 0.000 0.844 76 A HN 0.443 nan 8.150 nan 0.000 0.520 77 F N 0.422 120.406 119.950 0.057 0.000 2.084 77 F HA 0.070 4.597 4.527 0.000 0.000 0.296 77 F C 2.664 178.522 175.800 0.097 0.000 1.111 77 F CA 1.375 59.453 58.000 0.130 0.000 1.224 77 F CB -0.844 38.248 39.000 0.154 0.000 0.991 77 F HN 0.334 nan 8.300 nan 0.000 0.471 78 A N -0.497 122.375 122.820 0.086 0.000 1.873 78 A HA -0.283 4.037 4.320 0.000 0.000 0.218 78 A C 2.391 179.951 177.584 -0.040 0.000 1.193 78 A CA 2.379 54.403 52.037 -0.021 0.000 0.629 78 A CB -1.688 17.325 19.000 0.021 0.000 0.826 78 A HN 0.502 nan 8.150 nan 0.000 0.447 79 S N -0.710 114.959 115.700 -0.052 0.000 2.393 79 S HA -0.212 4.259 4.470 0.000 0.000 0.234 79 S C 1.847 176.491 174.600 0.074 0.000 1.064 79 S CA 2.276 60.441 58.200 -0.059 0.000 1.088 79 S CB -0.649 62.405 63.200 -0.244 0.000 0.939 79 S HN 0.377 nan 8.310 nan 0.000 0.448 80 V N 1.551 121.498 119.914 0.054 0.000 2.488 80 V HA 0.004 4.124 4.120 0.000 0.000 0.246 80 V C 2.812 178.888 176.094 -0.029 0.000 1.046 80 V CA 1.649 63.990 62.300 0.069 0.000 1.053 80 V CB -0.670 31.208 31.823 0.092 0.000 0.679 80 V HN 0.408 nan 8.190 nan 0.000 0.458 81 E N -0.111 120.003 120.200 -0.144 0.000 2.106 81 E HA -0.222 4.128 4.350 0.000 0.000 0.192 81 E C 2.065 178.639 176.600 -0.042 0.000 0.984 81 E CA 1.501 57.820 56.400 -0.135 0.000 0.806 81 E CB -0.317 29.256 29.700 -0.212 0.000 0.750 81 E HN 0.828 nan 8.360 nan 0.000 0.458 82 H N 1.033 120.056 119.070 -0.079 0.000 2.265 82 H HA -0.101 4.455 4.556 0.000 0.000 0.295 82 H C 2.156 177.457 175.328 -0.045 0.000 1.084 82 H CA 2.325 58.345 56.048 -0.048 0.000 1.261 82 H CB -0.441 29.300 29.762 -0.034 0.000 1.360 82 H HN 0.069 nan 8.280 nan 0.000 0.487 83 I N -0.148 120.380 120.570 -0.070 0.000 2.185 83 I HA -0.339 3.831 4.170 0.000 0.000 0.246 83 I C 2.248 178.262 176.117 -0.172 0.000 1.088 83 I CA 1.304 62.510 61.300 -0.157 0.000 1.347 83 I CB -0.355 37.643 38.000 -0.002 0.000 1.041 83 I HN 0.415 nan 8.210 nan 0.000 0.415 84 M N 0.216 119.754 119.600 -0.104 0.000 2.067 84 M HA -0.171 4.309 4.480 0.000 0.000 0.260 84 M C 2.390 178.672 176.300 -0.030 0.000 1.069 84 M CA 1.928 57.192 55.300 -0.060 0.000 1.117 84 M CB -1.117 31.444 32.600 -0.064 0.000 1.334 84 M HN 0.211 nan 8.290 nan 0.000 0.407 85 R N -0.749 119.700 120.500 -0.085 0.000 2.161 85 R HA 0.012 4.352 4.340 0.000 0.000 0.213 85 R C 1.574 177.807 176.300 -0.112 0.000 1.055 85 R CA 0.733 56.787 56.100 -0.077 0.000 0.996 85 R CB 0.045 30.305 30.300 -0.066 0.000 0.901 85 R HN 0.423 nan 8.270 nan 0.000 0.456 86 N N -0.236 118.315 118.700 -0.248 0.000 2.742 86 N HA 0.044 4.784 4.740 0.000 0.000 0.233 86 N C 0.244 175.591 175.510 -0.272 0.000 1.033 86 N CA 0.113 52.993 53.050 -0.284 0.000 0.993 86 N CB -0.059 38.166 38.487 -0.436 0.000 1.544 86 N HN -0.179 nan 8.380 nan 0.000 0.459 87 V N 3.864 123.531 119.914 -0.413 0.000 2.843 87 V HA -0.098 4.022 4.120 0.000 0.000 0.305 87 V C 0.382 176.347 176.094 -0.215 0.000 1.120 87 V CA -0.042 62.044 62.300 -0.357 0.000 1.254 87 V CB -0.093 31.371 31.823 -0.598 0.000 0.901 87 V HN 0.280 nan 8.190 nan 0.000 0.503 88 N N 4.213 122.819 118.700 -0.157 0.000 2.423 88 N HA 0.145 4.885 4.740 0.000 0.000 0.275 88 N C 1.159 176.581 175.510 -0.148 0.000 1.283 88 N CA 1.105 54.099 53.050 -0.094 0.000 0.932 88 N CB 0.710 39.166 38.487 -0.051 0.000 1.185 88 N HN 1.139 nan 8.380 nan 0.000 0.483 89 G N 1.634 110.325 108.800 -0.183 0.000 2.143 89 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 89 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 89 G C 1.189 175.755 174.900 -0.555 0.000 0.991 89 G CA 0.431 45.253 45.100 -0.463 0.000 0.689 89 G HN 0.681 nan 8.290 nan 0.000 0.522 90 G N 1.036 109.622 108.800 -0.357 0.000 2.459 90 G HA2 0.052 4.012 3.960 0.000 0.000 0.217 90 G HA3 0.052 4.012 3.960 0.000 0.000 0.217 90 G C 1.589 176.315 174.900 -0.290 0.000 1.183 90 G CA 1.571 46.502 45.100 -0.282 0.000 0.776 90 G HN 1.211 nan 8.290 nan 0.000 0.552 91 F N 0.908 120.768 119.950 -0.149 0.000 2.087 91 F HA -0.137 4.390 4.527 0.000 0.000 0.299 91 F C 2.351 178.060 175.800 -0.151 0.000 1.100 91 F CA 1.930 59.799 58.000 -0.218 0.000 1.226 91 F CB -0.728 38.183 39.000 -0.148 0.000 0.983 91 F HN 0.188 nan 8.300 nan 0.000 0.479 92 M N 0.421 119.382 119.600 -1.065 0.000 2.319 92 M HA 0.051 4.531 4.480 0.000 0.000 0.265 92 M C 1.678 177.895 176.300 -0.138 0.000 1.068 92 M CA 1.490 56.547 55.300 -0.405 0.000 1.118 92 M CB -0.434 31.810 32.600 -0.593 0.000 1.395 92 M HN 0.342 nan 8.290 nan 0.000 0.435 93 L N -1.115 119.988 121.223 -0.200 0.000 2.068 93 L HA -0.106 4.234 4.340 0.000 0.000 0.204 93 L C 2.723 179.616 176.870 0.038 0.000 1.076 93 L CA 0.708 55.515 54.840 -0.055 0.000 0.753 93 L CB -0.800 41.209 42.059 -0.083 0.000 0.910 93 L HN 0.250 nan 8.230 nan 0.000 0.439 94 R N 0.318 120.811 120.500 -0.012 0.000 2.132 94 R HA -0.250 4.090 4.340 0.000 0.000 0.233 94 R C 2.351 178.774 176.300 0.205 0.000 1.125 94 R CA 2.166 58.297 56.100 0.053 0.000 0.914 94 R CB -1.067 29.184 30.300 -0.082 0.000 0.845 94 R HN 0.202 nan 8.270 nan 0.000 0.431 95 Y N 1.015 121.410 120.300 0.159 0.000 2.139 95 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 95 Y C 2.528 178.514 175.900 0.143 0.000 1.179 95 Y CA 1.143 59.339 58.100 0.161 0.000 1.161 95 Y CB -0.879 37.667 38.460 0.144 0.000 0.970 95 Y HN 0.089 nan 8.280 nan 0.000 0.511 96 L N -1.504 119.885 121.223 0.277 0.000 2.046 96 L HA -0.262 4.078 4.340 0.000 0.000 0.208 96 L C 2.466 179.520 176.870 0.306 0.000 1.077 96 L CA 1.724 56.705 54.840 0.234 0.000 0.747 96 L CB -0.515 41.646 42.059 0.169 0.000 0.896 96 L HN 0.243 nan 8.230 nan 0.000 0.432 97 H N -0.457 118.713 119.070 0.168 0.000 2.353 97 H HA -0.143 4.413 4.556 0.000 0.000 0.300 97 H C 2.037 177.479 175.328 0.191 0.000 1.090 97 H CA 1.612 57.742 56.048 0.137 0.000 1.327 97 H CB 0.070 29.895 29.762 0.104 0.000 1.383 97 H HN 0.341 nan 8.280 nan 0.000 0.508 98 A N 0.629 123.624 122.820 0.292 0.000 1.825 98 A HA -0.185 4.135 4.320 0.000 0.000 0.214 98 A C 2.238 179.988 177.584 0.276 0.000 1.206 98 A CA 1.560 53.761 52.037 0.273 0.000 0.609 98 A CB -0.648 18.560 19.000 0.348 0.000 0.851 98 A HN 0.591 nan 8.150 nan 0.000 0.445 99 N N 0.201 119.098 118.700 0.328 0.000 2.430 99 N HA -0.139 4.601 4.740 0.000 0.000 0.186 99 N C 1.693 177.456 175.510 0.421 0.000 1.032 99 N CA 1.168 54.455 53.050 0.395 0.000 0.893 99 N CB -0.392 38.316 38.487 0.368 0.000 0.957 99 N HN 0.552 nan 8.380 nan 0.000 0.442 100 G N 1.047 110.024 108.800 0.294 0.000 2.418 100 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 100 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 100 G C 1.726 176.630 174.900 0.006 0.000 1.158 100 G CA 0.987 46.119 45.100 0.055 0.000 0.771 100 G HN 0.399 nan 8.290 nan 0.000 0.545 101 A N 1.064 123.914 122.820 0.050 0.000 1.883 101 A HA -0.054 4.266 4.320 0.000 0.000 0.217 101 A C 2.736 180.419 177.584 0.164 0.000 1.186 101 A CA 2.463 54.529 52.037 0.048 0.000 0.624 101 A CB -0.784 18.256 19.000 0.066 0.000 0.822 101 A HN 0.352 nan 8.150 nan 0.000 0.444 102 S N -0.221 115.716 115.700 0.395 0.000 2.351 102 S HA -0.194 4.276 4.470 0.000 0.000 0.220 102 S C 1.890 176.807 174.600 0.529 0.000 1.035 102 S CA 1.515 60.132 58.200 0.695 0.000 1.031 102 S CB -0.702 62.959 63.200 0.768 0.000 0.928 102 S HN 0.517 nan 8.310 nan 0.000 0.433 103 L N 1.344 122.756 121.223 0.315 0.000 2.021 103 L HA -0.127 4.213 4.340 0.000 0.000 0.215 103 L C 2.042 179.030 176.870 0.195 0.000 1.074 103 L CA 1.771 56.715 54.840 0.174 0.000 0.760 103 L CB -0.923 41.042 42.059 -0.157 0.000 0.889 103 L HN 0.219 nan 8.230 nan 0.000 0.433 104 F N -0.524 119.356 119.950 -0.116 0.000 2.120 104 F HA -0.281 4.246 4.527 0.000 0.000 0.300 104 F C 2.150 177.725 175.800 -0.376 0.000 1.095 104 F CA 1.577 59.399 58.000 -0.297 0.000 1.249 104 F CB -0.871 37.830 39.000 -0.499 0.000 0.995 104 F HN 0.141 nan 8.300 nan 0.000 0.480 105 F N -0.029 119.896 119.950 -0.041 0.000 2.118 105 F HA -0.071 4.456 4.527 0.000 0.000 0.293 105 F C 2.509 178.300 175.800 -0.016 0.000 1.102 105 F CA 1.034 58.870 58.000 -0.274 0.000 1.247 105 F CB -1.083 37.635 39.000 -0.471 0.000 1.017 105 F HN -0.200 nan 8.300 nan 0.000 0.475 106 I N 0.213 121.123 120.570 0.566 0.000 2.227 106 I HA -0.442 3.728 4.170 0.000 0.000 0.250 106 I C 2.542 178.765 176.117 0.177 0.000 1.087 106 I CA 1.493 63.079 61.300 0.477 0.000 1.352 106 I CB -1.006 37.200 38.000 0.344 0.000 1.043 106 I HN 0.163 nan 8.210 nan 0.000 0.425 107 A N 0.878 123.785 122.820 0.145 0.000 1.841 107 A HA -0.157 4.163 4.320 0.000 0.000 0.214 107 A C 2.413 180.034 177.584 0.061 0.000 1.195 107 A CA 2.211 54.317 52.037 0.116 0.000 0.611 107 A CB -1.097 18.069 19.000 0.277 0.000 0.835 107 A HN 0.343 nan 8.150 nan 0.000 0.443 108 V N -3.174 116.738 119.914 -0.002 0.000 2.392 108 V HA -0.296 3.824 4.120 0.000 0.000 0.249 108 V C 2.337 178.443 176.094 0.020 0.000 1.059 108 V CA 2.025 64.308 62.300 -0.028 0.000 1.051 108 V CB -1.642 30.068 31.823 -0.189 0.000 0.658 108 V HN 0.494 nan 8.190 nan 0.000 0.455 109 Y N 0.828 121.214 120.300 0.143 0.000 2.145 109 Y HA -0.034 4.516 4.550 0.000 0.000 0.286 109 Y C 2.491 178.449 175.900 0.096 0.000 1.145 109 Y CA 1.154 59.306 58.100 0.086 0.000 1.148 109 Y CB -0.980 37.636 38.460 0.260 0.000 0.981 109 Y HN 0.180 nan 8.280 nan 0.000 0.507 110 L N -1.187 120.108 121.223 0.120 0.000 2.012 110 L HA -0.280 4.060 4.340 0.000 0.000 0.210 110 L C 2.469 179.351 176.870 0.019 0.000 1.073 110 L CA 1.902 56.666 54.840 -0.128 0.000 0.748 110 L CB -0.709 40.796 42.059 -0.925 0.000 0.891 110 L HN 0.261 nan 8.230 nan 0.000 0.431 111 H N 0.268 119.318 119.070 -0.034 0.000 2.319 111 H HA -0.175 4.381 4.556 0.000 0.000 0.299 111 H C 2.153 177.528 175.328 0.079 0.000 1.092 111 H CA 1.973 58.070 56.048 0.082 0.000 1.302 111 H CB -0.092 29.732 29.762 0.104 0.000 1.373 111 H HN 0.166 nan 8.280 nan 0.000 0.497 112 I N -0.786 119.822 120.570 0.062 0.000 2.113 112 I HA -0.293 3.877 4.170 0.000 0.000 0.238 112 I C 1.902 178.070 176.117 0.084 0.000 1.070 112 I CA 1.316 62.596 61.300 -0.032 0.000 1.332 112 I CB -0.345 37.530 38.000 -0.208 0.000 1.044 112 I HN 0.180 nan 8.210 nan 0.000 0.402 113 F N 0.740 120.768 119.950 0.129 0.000 2.161 113 F HA -0.240 4.287 4.527 0.000 0.000 0.300 113 F C 2.637 178.608 175.800 0.286 0.000 1.089 113 F CA 1.370 59.478 58.000 0.180 0.000 1.282 113 F CB -0.640 38.387 39.000 0.044 0.000 1.010 113 F HN 0.018 nan 8.300 nan 0.000 0.485 114 R N 1.196 121.917 120.500 0.368 0.000 2.096 114 R HA -0.155 4.185 4.340 0.000 0.000 0.240 114 R C 2.382 178.867 176.300 0.308 0.000 1.139 114 R CA 1.827 58.112 56.100 0.309 0.000 0.952 114 R CB -1.475 28.895 30.300 0.117 0.000 0.854 114 R HN 0.382 nan 8.270 nan 0.000 0.436 115 G N 1.328 110.254 108.800 0.210 0.000 2.446 115 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 115 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 115 G C 1.835 176.934 174.900 0.331 0.000 1.168 115 G CA 0.818 46.065 45.100 0.244 0.000 0.771 115 G HN 0.328 nan 8.290 nan 0.000 0.551 116 L N -1.061 120.434 121.223 0.454 0.000 2.042 116 L HA -0.133 4.207 4.340 0.000 0.000 0.210 116 L C 2.611 179.771 176.870 0.483 0.000 1.076 116 L CA 1.478 56.660 54.840 0.568 0.000 0.749 116 L CB -0.465 41.924 42.059 0.550 0.000 0.893 116 L HN 0.330 nan 8.230 nan 0.000 0.432 117 Y N -0.722 119.649 120.300 0.119 0.000 2.263 117 Y HA -0.230 4.320 4.550 0.000 0.000 0.292 117 Y C 1.706 177.246 175.900 -0.600 0.000 1.130 117 Y CA 1.395 59.142 58.100 -0.590 0.000 1.179 117 Y CB -0.004 37.808 38.460 -1.080 0.000 0.998 117 Y HN 0.072 nan 8.280 nan 0.000 0.532 118 Y N -0.132 120.071 120.300 -0.162 0.000 2.524 118 Y HA 0.306 4.856 4.550 0.000 0.000 0.266 118 Y C 1.628 177.318 175.900 -0.351 0.000 1.180 118 Y CA 0.058 58.023 58.100 -0.226 0.000 1.244 118 Y CB 0.269 38.749 38.460 0.034 0.000 1.125 118 Y HN 0.178 nan 8.280 nan 0.000 0.524 119 G N -0.176 108.368 108.800 -0.426 0.000 2.225 119 G HA2 -0.346 3.614 3.960 0.000 0.000 0.267 119 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 119 G C 1.172 175.671 174.900 -0.669 0.000 1.024 119 G CA 0.747 45.366 45.100 -0.803 0.000 0.784 119 G HN 0.378 nan 8.290 nan 0.000 0.507 120 S N -0.926 114.535 115.700 -0.398 0.000 2.507 120 S HA -0.002 4.468 4.470 0.000 0.000 0.235 120 S C 1.781 176.276 174.600 -0.176 0.000 0.988 120 S CA 1.547 59.636 58.200 -0.186 0.000 0.944 120 S CB -0.278 62.891 63.200 -0.052 0.000 0.762 120 S HN 0.937 nan 8.310 nan 0.000 0.526 121 Y N 0.506 120.665 120.300 -0.235 0.000 2.510 121 Y HA 0.433 4.983 4.550 0.000 0.000 0.273 121 Y C 0.418 176.098 175.900 -0.366 0.000 1.119 121 Y CA -0.734 57.133 58.100 -0.387 0.000 1.286 121 Y CB -0.388 37.342 38.460 -1.216 0.000 1.061 121 Y HN -0.117 nan 8.280 nan 0.000 0.542 122 K N 2.244 122.224 120.400 -0.699 0.000 2.401 122 K HA 0.353 4.673 4.320 0.000 0.000 0.278 122 K C 0.521 176.962 176.600 -0.266 0.000 1.018 122 K CA 0.237 56.253 56.287 -0.451 0.000 0.981 122 K CB 0.797 32.991 32.500 -0.510 0.000 0.933 122 K HN 0.384 nan 8.250 nan 0.000 0.477 123 A N 4.754 127.445 122.820 -0.214 0.000 2.632 123 A HA -0.048 4.272 4.320 0.000 0.000 0.229 123 A C -1.121 176.401 177.584 -0.103 0.000 1.047 123 A CA -0.398 51.559 52.037 -0.133 0.000 0.754 123 A CB -0.251 18.684 19.000 -0.107 0.000 0.969 123 A HN 0.605 nan 8.150 nan 0.000 0.509 124 P HA 0.031 nan 4.420 nan 0.000 0.253 124 P C 0.307 177.597 177.300 -0.017 0.000 1.260 124 P CA 0.285 63.365 63.100 -0.033 0.000 0.800 124 P CB 0.126 31.817 31.700 -0.015 0.000 1.162 125 R N 0.544 121.028 120.500 -0.027 0.000 2.535 125 R HA 0.063 4.403 4.340 0.000 0.000 0.233 125 R C 0.981 177.324 176.300 0.071 0.000 1.202 125 R CA 0.143 56.258 56.100 0.026 0.000 1.205 125 R CB -0.320 29.993 30.300 0.021 0.000 1.153 125 R HN 0.254 nan 8.270 nan 0.000 0.512 126 E N 0.541 120.759 120.200 0.029 0.000 2.031 126 E HA -0.149 4.201 4.350 0.000 0.000 0.193 126 E C 1.923 178.645 176.600 0.203 0.000 0.994 126 E CA 1.263 57.697 56.400 0.057 0.000 0.800 126 E CB -0.079 29.614 29.700 -0.012 0.000 0.752 126 E HN 0.043 nan 8.360 nan 0.000 0.447 127 V N 1.188 121.199 119.914 0.162 0.000 2.282 127 V HA -0.334 3.786 4.120 0.000 0.000 0.249 127 V C 2.180 178.397 176.094 0.205 0.000 1.057 127 V CA 2.269 64.668 62.300 0.166 0.000 1.032 127 V CB -1.148 30.722 31.823 0.078 0.000 0.645 127 V HN 0.357 nan 8.190 nan 0.000 0.447 128 T N -0.721 113.957 114.554 0.206 0.000 2.570 128 T HA -0.330 4.020 4.350 0.000 0.000 0.266 128 T C 1.501 176.413 174.700 0.353 0.000 1.071 128 T CA 2.218 64.485 62.100 0.278 0.000 1.172 128 T CB -0.544 68.461 68.868 0.228 0.000 0.864 128 T HN 0.697 nan 8.240 nan 0.000 0.421 129 W N 1.679 123.078 121.300 0.165 0.000 2.302 129 W HA -0.231 4.429 4.660 0.000 0.000 0.320 129 W C 2.058 178.664 176.519 0.145 0.000 1.241 129 W CA 1.496 58.929 57.345 0.146 0.000 1.264 129 W CB -0.716 28.811 29.460 0.112 0.000 1.154 129 W HN 0.290 nan 8.180 nan 0.000 0.483 130 I N 0.235 120.974 120.570 0.282 0.000 2.127 130 I HA -0.377 3.793 4.170 0.000 0.000 0.241 130 I C 2.458 178.609 176.117 0.056 0.000 1.075 130 I CA 1.780 63.188 61.300 0.181 0.000 1.334 130 I CB -1.369 36.789 38.000 0.263 0.000 1.040 130 I HN -0.235 nan 8.210 nan 0.000 0.405 131 V N 1.244 121.220 119.914 0.103 0.000 2.252 131 V HA -0.319 3.801 4.120 0.000 0.000 0.249 131 V C 2.635 178.702 176.094 -0.046 0.000 1.056 131 V CA 2.422 64.767 62.300 0.075 0.000 1.022 131 V CB -1.632 30.294 31.823 0.172 0.000 0.641 131 V HN 0.638 nan 8.190 nan 0.000 0.445 132 G N -0.690 108.042 108.800 -0.113 0.000 2.505 132 G HA2 -0.325 3.635 3.960 0.000 0.000 0.220 132 G HA3 -0.325 3.635 3.960 0.000 0.000 0.220 132 G C 1.516 176.247 174.900 -0.281 0.000 1.145 132 G CA 1.410 46.307 45.100 -0.337 0.000 0.761 132 G HN 0.335 nan 8.290 nan 0.000 0.571 133 M N 0.162 119.581 119.600 -0.302 0.000 2.117 133 M HA 0.055 4.535 4.480 0.000 0.000 0.262 133 M C 2.712 178.993 176.300 -0.031 0.000 1.065 133 M CA 0.931 56.123 55.300 -0.179 0.000 1.114 133 M CB -1.238 31.273 32.600 -0.148 0.000 1.361 133 M HN 0.220 nan 8.290 nan 0.000 0.408 134 L N -0.405 120.797 121.223 -0.035 0.000 2.012 134 L HA -0.261 4.079 4.340 0.000 0.000 0.210 134 L C 2.440 179.292 176.870 -0.030 0.000 1.073 134 L CA 1.262 56.096 54.840 -0.011 0.000 0.748 134 L CB -0.694 41.368 42.059 0.004 0.000 0.891 134 L HN 0.223 nan 8.230 nan 0.000 0.431 135 I N -1.413 119.121 120.570 -0.060 0.000 2.118 135 I HA -0.393 3.777 4.170 0.000 0.000 0.241 135 I C 2.591 178.657 176.117 -0.086 0.000 1.070 135 I CA 1.655 62.904 61.300 -0.084 0.000 1.327 135 I CB -0.481 37.438 38.000 -0.136 0.000 1.034 135 I HN 0.212 nan 8.210 nan 0.000 0.405 136 Y N 1.484 121.674 120.300 -0.185 0.000 2.114 136 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 136 Y C 2.336 178.184 175.900 -0.087 0.000 1.165 136 Y CA 1.635 59.640 58.100 -0.158 0.000 1.148 136 Y CB -0.562 37.813 38.460 -0.142 0.000 0.972 136 Y HN 0.038 nan 8.280 nan 0.000 0.504 137 L N -0.674 120.459 121.223 -0.150 0.000 1.970 137 L HA -0.286 4.054 4.340 0.000 0.000 0.212 137 L C 2.787 179.567 176.870 -0.151 0.000 1.071 137 L CA 1.493 56.225 54.840 -0.181 0.000 0.751 137 L CB -1.090 40.938 42.059 -0.051 0.000 0.889 137 L HN 0.339 nan 8.230 nan 0.000 0.432 138 A N -0.262 122.500 122.820 -0.097 0.000 1.884 138 A HA -0.332 3.989 4.320 0.000 0.000 0.219 138 A C 2.258 179.784 177.584 -0.097 0.000 1.197 138 A CA 2.451 54.447 52.037 -0.069 0.000 0.637 138 A CB -0.700 18.266 19.000 -0.057 0.000 0.827 138 A HN 0.408 nan 8.150 nan 0.000 0.450 139 M N -1.372 118.113 119.600 -0.191 0.000 2.163 139 M HA -0.291 4.189 4.480 0.000 0.000 0.258 139 M C 2.549 178.793 176.300 -0.093 0.000 1.071 139 M CA 2.442 57.567 55.300 -0.291 0.000 1.093 139 M CB -0.639 31.603 32.600 -0.597 0.000 1.285 139 M HN 0.473 nan 8.290 nan 0.000 0.420 140 M N -0.210 119.366 119.600 -0.039 0.000 2.082 140 M HA -0.246 4.234 4.480 0.000 0.000 0.258 140 M C 2.528 178.968 176.300 0.233 0.000 1.071 140 M CA 2.040 57.454 55.300 0.190 0.000 1.103 140 M CB -0.858 31.718 32.600 -0.041 0.000 1.307 140 M HN 0.475 nan 8.290 nan 0.000 0.409 141 A N 0.223 123.104 122.820 0.101 0.000 1.884 141 A HA -0.233 4.087 4.320 0.000 0.000 0.219 141 A C 2.178 179.885 177.584 0.205 0.000 1.197 141 A CA 2.716 54.850 52.037 0.162 0.000 0.637 141 A CB -1.437 17.610 19.000 0.078 0.000 0.827 141 A HN 0.538 nan 8.150 nan 0.000 0.450 142 T N 0.338 114.967 114.554 0.124 0.000 2.529 142 T HA -0.151 4.199 4.350 0.000 0.000 0.261 142 T C 2.222 177.055 174.700 0.222 0.000 1.110 142 T CA 2.541 64.737 62.100 0.160 0.000 1.192 142 T CB -0.914 68.002 68.868 0.081 0.000 0.864 142 T HN 0.816 nan 8.240 nan 0.000 0.407 143 A N 1.186 124.131 122.820 0.209 0.000 2.023 143 A HA -0.208 4.112 4.320 0.000 0.000 0.223 143 A C 2.018 179.783 177.584 0.303 0.000 1.180 143 A CA 2.352 54.521 52.037 0.220 0.000 0.659 143 A CB -1.107 18.010 19.000 0.195 0.000 0.817 143 A HN 0.571 nan 8.150 nan 0.000 0.466 144 F N -0.262 119.836 119.950 0.246 0.000 2.098 144 F HA -0.059 4.468 4.527 0.000 0.000 0.294 144 F C 2.173 178.070 175.800 0.161 0.000 1.107 144 F CA 1.935 60.098 58.000 0.272 0.000 1.234 144 F CB -0.647 38.479 39.000 0.209 0.000 1.002 144 F HN 0.176 nan 8.300 nan 0.000 0.472 145 M N 0.634 119.895 119.600 -0.565 0.000 2.117 145 M HA -0.086 4.394 4.480 0.000 0.000 0.262 145 M C 2.480 178.531 176.300 -0.414 0.000 1.065 145 M CA 1.791 56.673 55.300 -0.697 0.000 1.114 145 M CB -1.234 31.049 32.600 -0.529 0.000 1.361 145 M HN 0.385 nan 8.290 nan 0.000 0.408 146 G N -0.685 107.772 108.800 -0.570 0.000 2.514 146 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 146 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 146 G C 1.292 176.116 174.900 -0.126 0.000 1.198 146 G CA 0.922 45.575 45.100 -0.745 0.000 0.780 146 G HN 0.407 nan 8.290 nan 0.000 0.565 147 Y N 1.283 121.534 120.300 -0.082 0.000 2.298 147 Y HA -0.135 4.415 4.550 0.000 0.000 0.287 147 Y C 2.910 178.845 175.900 0.059 0.000 1.164 147 Y CA 1.032 59.157 58.100 0.041 0.000 1.229 147 Y CB -0.266 38.265 38.460 0.118 0.000 0.977 147 Y HN 0.057 nan 8.280 nan 0.000 0.538 148 V N -0.080 119.864 119.914 0.051 0.000 2.307 148 V HA -0.335 3.785 4.120 0.000 0.000 0.245 148 V C 2.479 178.699 176.094 0.210 0.000 1.045 148 V CA 1.790 64.153 62.300 0.106 0.000 1.024 148 V CB -0.922 31.021 31.823 0.200 0.000 0.651 148 V HN 0.386 nan 8.190 nan 0.000 0.449 149 L N -0.030 121.281 121.223 0.147 0.000 2.026 149 L HA -0.253 4.087 4.340 0.000 0.000 0.231 149 L C 0.133 177.219 176.870 0.360 0.000 1.095 149 L CA 2.304 57.256 54.840 0.187 0.000 0.810 149 L CB -2.425 39.537 42.059 -0.162 0.000 0.909 149 L HN 0.337 nan 8.230 nan 0.000 0.444 150 P HA -0.248 nan 4.420 nan 0.000 0.221 150 P C 0.187 177.798 177.300 0.517 0.000 1.141 150 P CA 1.015 64.340 63.100 0.375 0.000 0.794 150 P CB -0.155 31.674 31.700 0.214 0.000 0.764 151 W N -0.576 120.782 121.300 0.097 0.000 6.544 151 W HA -0.165 4.495 4.660 0.000 0.000 0.423 151 W C -0.001 176.443 176.519 -0.126 0.000 1.688 151 W CA 0.282 57.630 57.345 0.006 0.000 1.082 151 W CB -1.282 28.195 29.460 0.029 0.000 2.917 151 W HN -0.020 nan 8.180 nan 0.000 1.481 152 G N 0.851 109.545 108.800 -0.176 0.000 2.887 152 G HA2 0.298 4.258 3.960 0.000 0.000 0.277 152 G HA3 0.298 4.258 3.960 0.000 0.000 0.277 152 G C 0.430 175.115 174.900 -0.358 0.000 1.346 152 G CA -0.090 44.799 45.100 -0.351 0.000 1.058 152 G HN 0.188 nan 8.290 nan 0.000 0.535 153 Q N -0.718 118.935 119.800 -0.245 0.000 1.975 153 Q HA -0.117 4.223 4.340 0.000 0.000 0.205 153 Q C 2.775 178.758 176.000 -0.028 0.000 0.990 153 Q CA 1.276 57.022 55.803 -0.095 0.000 0.845 153 Q CB -0.383 28.361 28.738 0.009 0.000 0.913 153 Q HN 0.451 nan 8.270 nan 0.000 0.420 154 M N 0.584 120.135 119.600 -0.082 0.000 2.195 154 M HA -0.133 4.347 4.480 0.000 0.000 0.260 154 M C 2.149 178.415 176.300 -0.056 0.000 1.066 154 M CA 1.205 56.486 55.300 -0.032 0.000 1.089 154 M CB -1.231 31.366 32.600 -0.005 0.000 1.377 154 M HN 0.052 nan 8.290 nan 0.000 0.411 155 S N 0.533 116.075 115.700 -0.263 0.000 2.348 155 S HA -0.118 4.352 4.470 0.000 0.000 0.221 155 S C 1.663 176.157 174.600 -0.176 0.000 1.033 155 S CA 1.084 59.133 58.200 -0.251 0.000 1.010 155 S CB -0.514 62.531 63.200 -0.259 0.000 0.891 155 S HN 0.413 nan 8.310 nan 0.000 0.442 156 F N 1.281 120.858 119.950 -0.622 0.000 2.010 156 F HA -0.121 4.406 4.527 0.000 0.000 0.296 156 F C 1.970 177.430 175.800 -0.567 0.000 1.146 156 F CA 1.298 58.763 58.000 -0.893 0.000 1.181 156 F CB -0.995 37.237 39.000 -1.280 0.000 0.965 156 F HN 0.223 nan 8.300 nan 0.000 0.480 157 W N 0.608 121.838 121.300 -0.117 0.000 2.302 157 W HA -0.160 4.500 4.660 0.000 0.000 0.320 157 W C 2.746 179.206 176.519 -0.098 0.000 1.241 157 W CA 1.341 58.583 57.345 -0.173 0.000 1.264 157 W CB -1.365 28.063 29.460 -0.052 0.000 1.154 157 W HN 0.244 nan 8.180 nan 0.000 0.483 158 G N 0.348 109.267 108.800 0.198 0.000 2.505 158 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 158 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 158 G C 1.604 176.671 174.900 0.278 0.000 1.145 158 G CA 1.913 47.156 45.100 0.238 0.000 0.761 158 G HN 0.391 nan 8.290 nan 0.000 0.571 159 A N 0.080 123.062 122.820 0.269 0.000 1.877 159 A HA -0.017 4.303 4.320 0.000 0.000 0.216 159 A C 2.542 180.223 177.584 0.161 0.000 1.186 159 A CA 2.502 54.776 52.037 0.395 0.000 0.620 159 A CB -1.075 18.038 19.000 0.188 0.000 0.822 159 A HN 0.311 nan 8.150 nan 0.000 0.443 160 T N -0.264 114.218 114.554 -0.120 0.000 2.665 160 T HA -0.170 4.180 4.350 0.000 0.000 0.268 160 T C 1.854 176.588 174.700 0.057 0.000 1.035 160 T CA 1.812 63.832 62.100 -0.133 0.000 1.151 160 T CB -0.500 68.233 68.868 -0.225 0.000 0.862 160 T HN 0.153 nan 8.240 nan 0.000 0.438 161 V N 1.258 121.230 119.914 0.097 0.000 2.307 161 V HA -0.068 4.052 4.120 0.000 0.000 0.245 161 V C 2.408 178.540 176.094 0.064 0.000 1.045 161 V CA 1.282 63.636 62.300 0.090 0.000 1.024 161 V CB -0.485 31.390 31.823 0.086 0.000 0.651 161 V HN 0.500 nan 8.190 nan 0.000 0.449 162 I N 0.986 121.574 120.570 0.030 0.000 2.439 162 I HA -0.174 3.996 4.170 0.000 0.000 0.251 162 I C 2.610 178.831 176.117 0.174 0.000 1.139 162 I CA 1.926 63.175 61.300 -0.084 0.000 1.438 162 I CB -1.024 36.594 38.000 -0.636 0.000 1.085 162 I HN 0.499 nan 8.210 nan 0.000 0.427 163 T N -1.055 113.657 114.554 0.263 0.000 2.867 163 T HA -0.034 4.316 4.350 0.000 0.000 0.268 163 T C 2.035 176.947 174.700 0.353 0.000 1.057 163 T CA 0.987 63.300 62.100 0.356 0.000 1.136 163 T CB -0.928 68.100 68.868 0.266 0.000 0.874 163 T HN 0.404 nan 8.240 nan 0.000 0.466 164 G N 2.244 111.177 108.800 0.221 0.000 2.440 164 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 164 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 164 G C 1.492 176.485 174.900 0.155 0.000 1.154 164 G CA 0.842 46.046 45.100 0.173 0.000 0.767 164 G HN 0.529 nan 8.290 nan 0.000 0.552 165 L N -0.688 120.593 121.223 0.097 0.000 2.089 165 L HA -0.164 4.176 4.340 0.000 0.000 0.213 165 L C 2.672 179.461 176.870 -0.135 0.000 1.079 165 L CA 1.137 55.952 54.840 -0.042 0.000 0.758 165 L CB -0.555 41.403 42.059 -0.168 0.000 0.891 165 L HN 0.164 nan 8.230 nan 0.000 0.433 166 F N -0.222 119.813 119.950 0.143 0.000 2.367 166 F HA 0.006 4.533 4.527 0.000 0.000 0.298 166 F C 2.474 178.339 175.800 0.110 0.000 1.094 166 F CA 0.930 59.006 58.000 0.127 0.000 1.409 166 F CB -0.967 38.110 39.000 0.128 0.000 1.064 166 F HN -0.009 nan 8.300 nan 0.000 0.528 167 G N -0.367 108.578 108.800 0.240 0.000 2.559 167 G HA2 -0.071 3.889 3.960 0.000 0.000 0.216 167 G HA3 -0.071 3.889 3.960 0.000 0.000 0.216 167 G C 1.814 176.769 174.900 0.092 0.000 1.126 167 G CA 0.712 45.919 45.100 0.178 0.000 0.778 167 G HN 0.416 nan 8.290 nan 0.000 0.543 168 A N 0.331 123.200 122.820 0.083 0.000 1.968 168 A HA 0.296 4.616 4.320 0.000 0.000 0.217 168 A C 1.103 178.614 177.584 -0.123 0.000 1.169 168 A CA -0.015 52.062 52.037 0.068 0.000 0.638 168 A CB -0.156 18.968 19.000 0.207 0.000 0.812 168 A HN 0.292 nan 8.150 nan 0.000 0.446 169 I N 1.264 121.769 120.570 -0.109 0.000 2.752 169 I HA 0.053 4.223 4.170 0.000 0.000 0.289 169 I C -2.219 173.671 176.117 -0.377 0.000 1.197 169 I CA -1.089 60.022 61.300 -0.315 0.000 1.432 169 I CB 0.289 38.243 38.000 -0.077 0.000 1.359 169 I HN 0.075 nan 8.210 nan 0.000 0.571 170 P HA 0.197 nan 4.420 nan 0.000 0.275 170 P C 0.776 177.969 177.300 -0.179 0.000 1.228 170 P CA 0.596 63.487 63.100 -0.348 0.000 0.786 170 P CB 1.093 32.562 31.700 -0.384 0.000 0.927 171 G N 3.174 111.908 108.800 -0.110 0.000 4.766 171 G HA2 -0.396 3.564 3.960 0.000 0.000 0.314 171 G HA3 -0.396 3.564 3.960 0.000 0.000 0.314 171 G C 1.160 176.042 174.900 -0.030 0.000 1.427 171 G CA 0.537 45.600 45.100 -0.062 0.000 1.024 171 G HN 0.582 nan 8.290 nan 0.000 0.754 172 I N 0.254 120.801 120.570 -0.038 0.000 2.226 172 I HA 0.129 4.299 4.170 0.000 0.000 0.245 172 I C 2.771 178.900 176.117 0.020 0.000 1.100 172 I CA 2.302 63.590 61.300 -0.020 0.000 1.374 172 I CB -1.442 36.534 38.000 -0.040 0.000 1.057 172 I HN 0.881 nan 8.210 nan 0.000 0.413 173 G N 1.261 110.072 108.800 0.018 0.000 2.942 173 G HA2 -0.455 3.505 3.960 0.000 0.000 0.244 173 G HA3 -0.455 3.505 3.960 0.000 0.000 0.244 173 G C 1.659 176.654 174.900 0.159 0.000 1.096 173 G CA 1.979 47.125 45.100 0.076 0.000 0.731 173 G HN 0.757 nan 8.290 nan 0.000 0.653 174 H N 0.207 119.297 119.070 0.034 0.000 2.353 174 H HA -0.053 4.503 4.556 0.000 0.000 0.300 174 H C 2.918 178.289 175.328 0.071 0.000 1.090 174 H CA 1.292 57.373 56.048 0.055 0.000 1.327 174 H CB 0.101 29.884 29.762 0.035 0.000 1.383 174 H HN 0.425 nan 8.280 nan 0.000 0.508 175 S N 0.962 116.673 115.700 0.017 0.000 2.365 175 S HA -0.188 4.282 4.470 0.000 0.000 0.221 175 S C 2.262 176.862 174.600 -0.001 0.000 1.037 175 S CA 1.482 59.640 58.200 -0.070 0.000 1.060 175 S CB -0.400 62.770 63.200 -0.050 0.000 0.974 175 S HN 0.371 nan 8.310 nan 0.000 0.427 176 I N 1.369 121.961 120.570 0.037 0.000 2.236 176 I HA -0.325 3.845 4.170 0.000 0.000 0.249 176 I C 2.817 179.077 176.117 0.240 0.000 1.102 176 I CA 1.547 62.913 61.300 0.110 0.000 1.365 176 I CB -0.419 37.660 38.000 0.132 0.000 1.051 176 I HN 0.442 nan 8.210 nan 0.000 0.420 177 Q N 0.289 120.211 119.800 0.202 0.000 2.020 177 Q HA -0.167 4.173 4.340 0.000 0.000 0.198 177 Q C 2.185 178.272 176.000 0.146 0.000 0.974 177 Q CA 2.154 58.084 55.803 0.211 0.000 0.829 177 Q CB 0.043 28.924 28.738 0.239 0.000 0.894 177 Q HN 0.423 nan 8.270 nan 0.000 0.433 178 T N 0.240 114.820 114.554 0.042 0.000 2.699 178 T HA -0.224 4.126 4.350 0.000 0.000 0.268 178 T C 0.919 175.681 174.700 0.104 0.000 1.036 178 T CA 1.496 63.596 62.100 0.001 0.000 1.147 178 T CB -0.539 68.237 68.868 -0.154 0.000 0.862 178 T HN 0.514 nan 8.240 nan 0.000 0.446 179 W N 1.809 123.075 121.300 -0.057 0.000 2.332 179 W HA -0.111 4.549 4.660 0.000 0.000 0.321 179 W C 1.866 178.380 176.519 -0.009 0.000 1.219 179 W CA 0.997 58.322 57.345 -0.035 0.000 1.277 179 W CB -0.741 28.696 29.460 -0.038 0.000 1.161 179 W HN 0.142 nan 8.180 nan 0.000 0.476 180 L N 0.114 121.396 121.223 0.098 0.000 2.042 180 L HA -0.269 4.071 4.340 0.000 0.000 0.210 180 L C 2.447 179.280 176.870 -0.061 0.000 1.076 180 L CA 1.588 56.374 54.840 -0.089 0.000 0.749 180 L CB -1.121 40.968 42.059 0.050 0.000 0.893 180 L HN 0.110 nan 8.230 nan 0.000 0.432 181 L N -0.592 120.629 121.223 -0.004 0.000 2.376 181 L HA 0.005 4.345 4.340 0.000 0.000 0.219 181 L C 1.626 178.451 176.870 -0.076 0.000 1.133 181 L CA 0.652 55.469 54.840 -0.038 0.000 0.816 181 L CB -0.684 41.381 42.059 0.010 0.000 0.933 181 L HN 0.525 nan 8.230 nan 0.000 0.449 182 G N -0.040 108.713 108.800 -0.079 0.000 2.168 182 G HA2 -0.159 3.801 3.960 0.000 0.000 0.257 182 G HA3 -0.159 3.801 3.960 0.000 0.000 0.257 182 G C 0.434 175.313 174.900 -0.034 0.000 0.997 182 G CA 0.240 45.295 45.100 -0.076 0.000 0.708 182 G HN 0.735 nan 8.290 nan 0.000 0.520 183 G N -1.819 106.973 108.800 -0.012 0.000 2.340 183 G HA2 0.698 4.658 3.960 0.000 0.000 0.299 183 G HA3 0.698 4.658 3.960 0.000 0.000 0.299 183 G C -1.654 173.262 174.900 0.026 0.000 1.291 183 G CA 0.373 45.476 45.100 0.005 0.000 0.841 183 G HN 0.255 nan 8.290 nan 0.000 0.500 184 P HA 0.250 nan 4.420 nan 0.000 0.223 184 P C 0.594 177.939 177.300 0.074 0.000 1.151 184 P CA 1.697 64.840 63.100 0.071 0.000 0.787 184 P CB 0.547 32.288 31.700 0.068 0.000 0.788 185 A N -0.895 121.958 122.820 0.055 0.000 2.593 185 A HA 0.489 4.809 4.320 0.000 0.000 0.290 185 A C -0.966 176.634 177.584 0.026 0.000 1.126 185 A CA -0.605 51.462 52.037 0.049 0.000 0.695 185 A CB 1.243 20.290 19.000 0.079 0.000 1.290 185 A HN -0.183 nan 8.150 nan 0.000 0.414 186 V N 2.206 122.101 119.914 -0.032 0.000 2.450 186 V HA 0.308 4.428 4.120 0.000 0.000 0.281 186 V C 0.018 176.238 176.094 0.211 0.000 1.019 186 V CA 1.006 63.285 62.300 -0.036 0.000 1.062 186 V CB 0.354 31.969 31.823 -0.346 0.000 0.979 186 V HN 0.965 nan 8.190 nan 0.000 0.477 187 D N 3.311 123.816 120.400 0.174 0.000 3.076 187 D HA 0.214 4.854 4.640 0.000 0.000 0.301 187 D C 0.960 177.253 176.300 -0.012 0.000 1.260 187 D CA -0.585 53.522 54.000 0.178 0.000 1.027 187 D CB 1.053 41.885 40.800 0.053 0.000 1.370 187 D HN 0.246 nan 8.370 nan 0.000 0.602 188 N N -0.315 118.275 118.700 -0.183 0.000 2.025 188 N HA -0.120 4.620 4.740 0.000 0.000 0.194 188 N C 1.627 176.967 175.510 -0.285 0.000 1.044 188 N CA 2.557 55.375 53.050 -0.386 0.000 0.851 188 N CB -0.366 37.857 38.487 -0.439 0.000 1.036 188 N HN 0.368 nan 8.380 nan 0.000 0.422 189 A N -0.742 121.965 122.820 -0.188 0.000 1.971 189 A HA -0.264 4.056 4.320 0.000 0.000 0.222 189 A C 2.203 179.676 177.584 -0.186 0.000 1.182 189 A CA 2.566 54.513 52.037 -0.150 0.000 0.649 189 A CB -1.415 17.521 19.000 -0.107 0.000 0.818 189 A HN 0.541 nan 8.150 nan 0.000 0.458 190 T N -0.347 114.066 114.554 -0.235 0.000 2.732 190 T HA -0.073 4.277 4.350 0.000 0.000 0.261 190 T C 1.826 176.191 174.700 -0.558 0.000 1.040 190 T CA 1.199 63.048 62.100 -0.418 0.000 1.145 190 T CB -0.510 68.105 68.868 -0.421 0.000 0.866 190 T HN 0.321 nan 8.240 nan 0.000 0.427 191 L N 2.145 123.123 121.223 -0.409 0.000 1.978 191 L HA -0.167 4.173 4.340 0.000 0.000 0.218 191 L C 2.051 178.857 176.870 -0.106 0.000 1.075 191 L CA 1.975 56.626 54.840 -0.316 0.000 0.767 191 L CB -1.323 40.364 42.059 -0.620 0.000 0.890 191 L HN 0.256 nan 8.230 nan 0.000 0.434 192 N N -0.844 117.779 118.700 -0.129 0.000 2.060 192 N HA -0.288 4.452 4.740 0.000 0.000 0.195 192 N C 1.944 177.533 175.510 0.130 0.000 1.028 192 N CA 2.043 55.098 53.050 0.009 0.000 0.861 192 N CB -0.171 38.286 38.487 -0.048 0.000 1.029 192 N HN 0.530 nan 8.380 nan 0.000 0.428 193 R N -0.828 119.712 120.500 0.068 0.000 2.148 193 R HA -0.073 4.267 4.340 0.000 0.000 0.227 193 R C 1.365 177.849 176.300 0.307 0.000 1.103 193 R CA 1.005 57.184 56.100 0.132 0.000 0.983 193 R CB -0.564 29.761 30.300 0.042 0.000 0.874 193 R HN 0.185 nan 8.270 nan 0.000 0.451 194 F N 0.847 120.820 119.950 0.038 0.000 2.186 194 F HA -0.025 4.502 4.527 0.000 0.000 0.299 194 F C 2.061 177.937 175.800 0.126 0.000 1.090 194 F CA -0.084 57.937 58.000 0.035 0.000 1.307 194 F CB -0.882 38.109 39.000 -0.015 0.000 1.019 194 F HN -0.069 nan 8.300 nan 0.000 0.489 195 F N 0.436 120.534 119.950 0.246 0.000 2.069 195 F HA -0.234 4.293 4.527 0.000 0.000 0.298 195 F C 2.806 178.737 175.800 0.218 0.000 1.113 195 F CA 1.832 59.964 58.000 0.219 0.000 1.214 195 F CB -1.037 38.093 39.000 0.216 0.000 0.978 195 F HN -0.071 nan 8.300 nan 0.000 0.474 196 S N 0.117 115.900 115.700 0.138 0.000 2.387 196 S HA -0.193 4.277 4.470 0.000 0.000 0.230 196 S C 2.095 176.690 174.600 -0.010 0.000 1.035 196 S CA 1.794 59.991 58.200 -0.004 0.000 1.014 196 S CB -0.533 62.705 63.200 0.064 0.000 0.836 196 S HN 0.445 nan 8.310 nan 0.000 0.466 197 L N -0.159 121.090 121.223 0.043 0.000 2.162 197 L HA 0.058 4.398 4.340 0.000 0.000 0.205 197 L C 2.502 179.386 176.870 0.024 0.000 1.086 197 L CA 1.245 56.098 54.840 0.023 0.000 0.778 197 L CB -0.650 41.406 42.059 -0.006 0.000 0.928 197 L HN 0.378 nan 8.230 nan 0.000 0.446 198 H N -0.625 118.399 119.070 -0.076 0.000 2.387 198 H HA -0.248 4.308 4.556 0.000 0.000 0.299 198 H C 2.031 177.286 175.328 -0.122 0.000 1.099 198 H CA 1.777 57.766 56.048 -0.098 0.000 1.315 198 H CB -0.093 29.622 29.762 -0.078 0.000 1.380 198 H HN 0.248 nan 8.280 nan 0.000 0.513 199 Y N -0.143 119.953 120.300 -0.340 0.000 2.109 199 Y HA -0.144 4.406 4.550 0.000 0.000 0.285 199 Y C 2.454 178.231 175.900 -0.206 0.000 1.131 199 Y CA 1.526 59.409 58.100 -0.363 0.000 1.121 199 Y CB -0.883 37.355 38.460 -0.371 0.000 0.987 199 Y HN 0.320 nan 8.280 nan 0.000 0.495 200 L N 0.280 121.616 121.223 0.188 0.000 1.971 200 L HA -0.269 4.071 4.340 0.000 0.000 0.215 200 L C 2.274 179.217 176.870 0.122 0.000 1.072 200 L CA 1.837 56.806 54.840 0.215 0.000 0.758 200 L CB -1.332 40.793 42.059 0.110 0.000 0.889 200 L HN 0.377 nan 8.230 nan 0.000 0.433 201 L N -0.553 120.675 121.223 0.008 0.000 2.010 201 L HA -0.260 4.080 4.340 0.000 0.000 0.219 201 L C 0.118 176.940 176.870 -0.080 0.000 1.077 201 L CA 2.200 57.026 54.840 -0.023 0.000 0.773 201 L CB -2.029 40.009 42.059 -0.035 0.000 0.892 201 L HN 0.265 nan 8.230 nan 0.000 0.436 202 P HA -0.216 nan 4.420 nan 0.000 0.217 202 P C 1.403 178.534 177.300 -0.283 0.000 1.151 202 P CA 1.654 64.565 63.100 -0.315 0.000 0.849 202 P CB -0.064 31.318 31.700 -0.531 0.000 0.787 203 F N -1.224 118.709 119.950 -0.029 0.000 2.146 203 F HA -0.137 4.390 4.527 0.000 0.000 0.298 203 F C 2.348 178.148 175.800 -0.000 0.000 1.096 203 F CA 0.938 58.933 58.000 -0.008 0.000 1.275 203 F CB -1.642 37.364 39.000 0.010 0.000 1.008 203 F HN -0.257 nan 8.300 nan 0.000 0.480 204 V N 0.597 120.613 119.914 0.171 0.000 2.287 204 V HA -0.312 3.808 4.120 0.000 0.000 0.248 204 V C 2.399 178.533 176.094 0.066 0.000 1.053 204 V CA 1.702 64.063 62.300 0.103 0.000 1.027 204 V CB -0.708 31.157 31.823 0.070 0.000 0.646 204 V HN 0.284 nan 8.190 nan 0.000 0.447 205 I N 0.583 121.169 120.570 0.028 0.000 2.091 205 I HA -0.324 3.846 4.170 0.000 0.000 0.239 205 I C 2.822 178.965 176.117 0.043 0.000 1.061 205 I CA 1.812 63.121 61.300 0.014 0.000 1.317 205 I CB -0.914 37.079 38.000 -0.012 0.000 1.031 205 I HN 0.330 nan 8.210 nan 0.000 0.401 206 A N 0.989 123.834 122.820 0.043 0.000 1.896 206 A HA -0.341 3.979 4.320 0.000 0.000 0.220 206 A C 2.544 180.181 177.584 0.087 0.000 1.206 206 A CA 2.816 54.892 52.037 0.065 0.000 0.647 206 A CB -1.137 17.916 19.000 0.088 0.000 0.828 206 A HN 0.533 nan 8.150 nan 0.000 0.455 207 A N -0.547 122.332 122.820 0.097 0.000 1.865 207 A HA -0.093 4.227 4.320 0.000 0.000 0.217 207 A C 2.228 179.873 177.584 0.101 0.000 1.191 207 A CA 1.676 53.769 52.037 0.092 0.000 0.623 207 A CB -0.707 18.346 19.000 0.089 0.000 0.826 207 A HN 0.521 nan 8.150 nan 0.000 0.444 208 L N -0.399 120.879 121.223 0.092 0.000 2.012 208 L HA -0.190 4.150 4.340 0.000 0.000 0.210 208 L C 2.527 179.483 176.870 0.143 0.000 1.073 208 L CA 1.343 56.245 54.840 0.103 0.000 0.748 208 L CB -0.812 41.283 42.059 0.060 0.000 0.891 208 L HN 0.258 nan 8.230 nan 0.000 0.431 209 V N 0.342 120.332 119.914 0.127 0.000 2.370 209 V HA -0.373 3.747 4.120 0.000 0.000 0.252 209 V C 2.774 179.006 176.094 0.229 0.000 1.068 209 V CA 1.866 64.278 62.300 0.188 0.000 1.061 209 V CB -1.189 30.722 31.823 0.147 0.000 0.656 209 V HN 0.520 nan 8.190 nan 0.000 0.455 210 A N 0.439 123.355 122.820 0.160 0.000 1.834 210 A HA -0.225 4.095 4.320 0.000 0.000 0.216 210 A C 2.165 179.866 177.584 0.196 0.000 1.203 210 A CA 2.300 54.415 52.037 0.130 0.000 0.621 210 A CB -0.684 18.366 19.000 0.084 0.000 0.841 210 A HN 0.475 nan 8.150 nan 0.000 0.446 211 I N -1.188 119.529 120.570 0.245 0.000 2.185 211 I HA -0.358 3.812 4.170 0.000 0.000 0.246 211 I C 2.540 178.827 176.117 0.283 0.000 1.088 211 I CA 2.122 63.618 61.300 0.327 0.000 1.347 211 I CB -0.741 37.416 38.000 0.262 0.000 1.041 211 I HN 0.600 nan 8.210 nan 0.000 0.415 212 H N 1.501 120.676 119.070 0.175 0.000 2.265 212 H HA -0.212 4.344 4.556 0.000 0.000 0.293 212 H C 2.118 177.587 175.328 0.236 0.000 1.089 212 H CA 2.281 58.463 56.048 0.223 0.000 1.244 212 H CB -0.317 29.594 29.762 0.248 0.000 1.355 212 H HN 0.258 nan 8.280 nan 0.000 0.485 213 I N -1.178 119.481 120.570 0.148 0.000 2.179 213 I HA -0.286 3.884 4.170 0.000 0.000 0.242 213 I C 2.296 178.146 176.117 -0.445 0.000 1.088 213 I CA 1.197 62.245 61.300 -0.420 0.000 1.357 213 I CB -0.540 37.387 38.000 -0.122 0.000 1.051 213 I HN 0.406 nan 8.210 nan 0.000 0.409 214 W N 2.342 123.479 121.300 -0.271 0.000 2.321 214 W HA -0.274 4.386 4.660 0.000 0.000 0.306 214 W C 2.531 178.970 176.519 -0.135 0.000 1.217 214 W CA 1.809 59.036 57.345 -0.198 0.000 1.257 214 W CB -0.605 28.797 29.460 -0.098 0.000 1.145 214 W HN 0.139 nan 8.180 nan 0.000 0.509 215 A N 0.319 123.090 122.820 -0.081 0.000 1.873 215 A HA -0.134 4.186 4.320 0.000 0.000 0.215 215 A C 1.945 179.515 177.584 -0.024 0.000 1.186 215 A CA 1.692 53.638 52.037 -0.152 0.000 0.616 215 A CB -1.699 17.268 19.000 -0.055 0.000 0.823 215 A HN 0.518 nan 8.150 nan 0.000 0.442 216 F N -2.127 117.815 119.950 -0.015 0.000 2.748 216 F HA 0.115 4.642 4.527 0.000 0.000 0.299 216 F C 1.742 177.512 175.800 -0.050 0.000 1.154 216 F CA 0.870 58.835 58.000 -0.059 0.000 1.446 216 F CB -0.755 38.163 39.000 -0.137 0.000 1.112 216 F HN 0.299 nan 8.300 nan 0.000 0.584 217 H N -0.228 118.677 119.070 -0.275 0.000 2.482 217 H HA 0.124 4.680 4.556 0.000 0.000 0.286 217 H C 1.628 176.959 175.328 0.004 0.000 1.017 217 H CA 1.235 57.191 56.048 -0.153 0.000 1.322 217 H CB 0.302 29.927 29.762 -0.228 0.000 1.426 217 H HN 0.320 nan 8.280 nan 0.000 0.546 218 S N -0.231 115.526 115.700 0.096 0.000 2.527 218 S HA -0.061 4.409 4.470 0.000 0.000 0.222 218 S C 1.873 176.501 174.600 0.047 0.000 0.985 218 S CA 1.159 59.398 58.200 0.065 0.000 0.921 218 S CB 0.095 63.264 63.200 -0.052 0.000 0.772 218 S HN 0.609 nan 8.310 nan 0.000 0.529 219 T N -1.889 112.696 114.554 0.052 0.000 3.004 219 T HA 0.521 4.871 4.350 0.000 0.000 0.266 219 T C 0.810 175.539 174.700 0.050 0.000 0.986 219 T CA 0.309 62.436 62.100 0.044 0.000 0.902 219 T CB 0.414 69.304 68.868 0.037 0.000 1.118 219 T HN 0.533 nan 8.240 nan 0.000 0.522 220 G N 1.804 110.640 108.800 0.059 0.000 2.716 220 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 220 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 220 G C -0.896 174.033 174.900 0.048 0.000 1.337 220 G CA -0.818 44.306 45.100 0.040 0.000 0.829 220 G HN 0.500 nan 8.290 nan 0.000 0.599 221 N N 0.180 118.891 118.700 0.019 0.000 2.467 221 N HA 0.285 5.025 4.740 0.000 0.000 0.262 221 N C 0.404 175.929 175.510 0.026 0.000 1.234 221 N CA -0.203 52.853 53.050 0.012 0.000 0.952 221 N CB 0.954 39.412 38.487 -0.048 0.000 1.158 221 N HN 0.709 nan 8.380 nan 0.000 0.463 222 N N -0.115 118.644 118.700 0.098 0.000 2.492 222 N HA 0.191 4.931 4.740 0.000 0.000 0.289 222 N C -1.148 174.458 175.510 0.160 0.000 1.133 222 N CA -0.539 52.580 53.050 0.114 0.000 0.961 222 N CB 0.849 39.404 38.487 0.115 0.000 1.186 222 N HN 0.643 nan 8.380 nan 0.000 0.493 223 N N 0.161 118.871 118.700 0.016 0.000 2.545 223 N HA 0.534 5.274 4.740 0.000 0.000 0.289 223 N C -2.432 173.010 175.510 -0.112 0.000 1.279 223 N CA -1.555 51.346 53.050 -0.247 0.000 0.824 223 N CB 1.758 40.088 38.487 -0.262 0.000 1.395 223 N HN 0.194 nan 8.380 nan 0.000 0.526 224 P HA -0.146 nan 4.420 nan 0.000 0.223 224 P C 0.784 178.202 177.300 0.197 0.000 1.144 224 P CA 1.391 64.502 63.100 0.019 0.000 0.783 224 P CB -0.017 31.660 31.700 -0.038 0.000 0.771 225 T N -6.291 108.332 114.554 0.116 0.000 3.044 225 T HA 0.292 4.642 4.350 0.000 0.000 0.250 225 T C 1.683 176.510 174.700 0.212 0.000 1.081 225 T CA 0.628 62.864 62.100 0.226 0.000 1.040 225 T CB -0.683 68.312 68.868 0.213 0.000 0.962 225 T HN 0.182 nan 8.240 nan 0.000 0.506 226 G N 0.934 109.802 108.800 0.114 0.000 2.189 226 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 226 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 226 G C 0.112 175.035 174.900 0.037 0.000 0.975 226 G CA 0.210 45.346 45.100 0.061 0.000 0.644 226 G HN 0.755 nan 8.290 nan 0.000 0.537 227 V N 1.993 121.937 119.914 0.049 0.000 2.461 227 V HA 0.419 4.539 4.120 0.000 0.000 0.275 227 V C 0.862 176.955 176.094 -0.002 0.000 1.047 227 V CA -0.931 61.379 62.300 0.018 0.000 0.955 227 V CB 1.547 33.381 31.823 0.018 0.000 0.988 227 V HN 0.302 nan 8.190 nan 0.000 0.471 228 E N 2.597 122.791 120.200 -0.009 0.000 2.435 228 E HA 0.200 4.550 4.350 0.000 0.000 0.256 228 E C -0.196 176.395 176.600 -0.015 0.000 1.245 228 E CA -0.184 56.208 56.400 -0.012 0.000 0.989 228 E CB 0.793 30.487 29.700 -0.011 0.000 0.983 228 E HN 0.389 nan 8.360 nan 0.000 0.480 229 V N 1.448 121.354 119.914 -0.013 0.000 2.644 229 V HA 0.183 4.303 4.120 0.000 0.000 0.295 229 V C 0.777 176.867 176.094 -0.008 0.000 1.053 229 V CA -0.379 61.912 62.300 -0.015 0.000 0.987 229 V CB 0.974 32.791 31.823 -0.010 0.000 1.006 229 V HN 0.438 nan 8.190 nan 0.000 0.472 230 R N 3.657 124.151 120.500 -0.009 0.000 2.404 230 R HA 0.185 4.525 4.340 0.000 0.000 0.315 230 R C 0.457 176.755 176.300 -0.003 0.000 1.032 230 R CA -0.316 55.780 56.100 -0.007 0.000 0.992 230 R CB 0.416 30.711 30.300 -0.008 0.000 0.959 230 R HN 0.491 nan 8.270 nan 0.000 0.428 231 R N 1.596 122.094 120.500 -0.002 0.000 2.388 231 R HA 0.009 4.349 4.340 0.000 0.000 0.247 231 R C 1.165 177.460 176.300 -0.007 0.000 0.931 231 R CA 0.323 56.422 56.100 -0.002 0.000 1.082 231 R CB 0.035 30.336 30.300 0.002 0.000 1.135 231 R HN 0.664 nan 8.270 nan 0.000 0.525 232 T N -2.142 112.407 114.554 -0.007 0.000 2.978 232 T HA 0.014 4.364 4.350 0.000 0.000 0.262 232 T C 1.014 175.707 174.700 -0.011 0.000 1.063 232 T CA 0.400 62.494 62.100 -0.009 0.000 1.140 232 T CB 0.118 68.982 68.868 -0.007 0.000 0.886 232 T HN 0.185 nan 8.240 nan 0.000 0.470 233 S N -0.471 115.223 115.700 -0.010 0.000 2.543 233 S HA 0.458 4.928 4.470 0.000 0.000 0.271 233 S C 0.218 174.814 174.600 -0.007 0.000 1.148 233 S CA -1.077 57.117 58.200 -0.010 0.000 0.914 233 S CB 2.192 65.388 63.200 -0.007 0.000 1.096 233 S HN 0.105 nan 8.310 nan 0.000 0.471 234 K N 1.511 121.906 120.400 -0.009 0.000 2.173 234 K HA -0.190 4.130 4.320 0.000 0.000 0.207 234 K C 2.307 178.913 176.600 0.010 0.000 1.046 234 K CA 1.713 58.002 56.287 0.003 0.000 0.929 234 K CB -0.654 31.849 32.500 0.005 0.000 0.720 234 K HN 0.741 nan 8.250 nan 0.000 0.453 235 A N 2.542 125.366 122.820 0.006 0.000 1.842 235 A HA -0.276 4.045 4.320 0.000 0.000 0.217 235 A C 2.117 179.704 177.584 0.005 0.000 1.206 235 A CA 2.197 54.239 52.037 0.007 0.000 0.630 235 A CB -0.688 18.314 19.000 0.004 0.000 0.839 235 A HN 0.565 nan 8.150 nan 0.000 0.447 236 E N -0.272 119.929 120.200 0.001 0.000 2.208 236 E HA 0.068 4.418 4.350 0.000 0.000 0.193 236 E C 2.015 178.612 176.600 -0.005 0.000 0.988 236 E CA 0.901 57.300 56.400 -0.002 0.000 0.828 236 E CB -0.417 29.281 29.700 -0.003 0.000 0.763 236 E HN 0.500 nan 8.360 nan 0.000 0.478 237 A N 1.993 124.813 122.820 -0.001 0.000 1.883 237 A HA -0.257 4.063 4.320 0.000 0.000 0.217 237 A C 2.217 179.799 177.584 -0.004 0.000 1.186 237 A CA 1.753 53.791 52.037 0.001 0.000 0.624 237 A CB -0.624 18.384 19.000 0.013 0.000 0.822 237 A HN 0.291 nan 8.150 nan 0.000 0.444 238 Q N -0.523 119.278 119.800 0.003 0.000 2.234 238 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 238 Q C 1.913 177.893 176.000 -0.033 0.000 0.980 238 Q CA 1.548 57.348 55.803 -0.005 0.000 0.869 238 Q CB -0.178 28.567 28.738 0.011 0.000 0.912 238 Q HN 0.669 nan 8.270 nan 0.000 0.436 239 K N 0.251 120.637 120.400 -0.023 0.000 2.155 239 K HA -0.106 4.214 4.320 0.000 0.000 0.203 239 K C 1.266 177.836 176.600 -0.050 0.000 1.052 239 K CA 1.026 57.300 56.287 -0.022 0.000 0.948 239 K CB 0.216 32.713 32.500 -0.004 0.000 0.728 239 K HN 0.146 nan 8.250 nan 0.000 0.448 240 D N 0.061 120.424 120.400 -0.062 0.000 2.271 240 D HA -0.038 4.602 4.640 0.000 0.000 0.206 240 D C 1.120 177.325 176.300 -0.159 0.000 0.967 240 D CA 0.877 54.821 54.000 -0.093 0.000 0.867 240 D CB 0.457 41.223 40.800 -0.056 0.000 0.960 240 D HN 0.302 nan 8.370 nan 0.000 0.509 241 T N -1.881 112.594 114.554 -0.131 0.000 2.762 241 T HA 0.632 4.983 4.350 0.000 0.000 0.272 241 T C -0.307 174.284 174.700 -0.182 0.000 0.982 241 T CA -0.719 61.300 62.100 -0.136 0.000 1.013 241 T CB 2.001 70.851 68.868 -0.029 0.000 1.309 241 T HN -0.098 nan 8.240 nan 0.000 0.572 242 V N -2.567 117.262 119.914 -0.142 0.000 3.120 242 V HA 0.805 4.925 4.120 0.000 0.000 0.303 242 V C -3.213 172.901 176.094 0.034 0.000 1.238 242 V CA -2.551 59.624 62.300 -0.208 0.000 1.008 242 V CB 1.854 33.295 31.823 -0.635 0.000 1.064 242 V HN 0.971 nan 8.190 nan 0.000 0.434 243 P HA 0.129 nan 4.420 nan 0.000 0.271 243 P C 0.546 178.066 177.300 0.366 0.000 1.216 243 P CA 0.090 63.352 63.100 0.271 0.000 0.776 243 P CB 0.855 32.716 31.700 0.269 0.000 0.881 244 F N 3.784 123.896 119.950 0.269 0.000 2.063 244 F HA -0.112 4.415 4.527 0.000 0.000 0.298 244 F C 0.961 176.940 175.800 0.298 0.000 1.109 244 F CA 1.153 59.378 58.000 0.376 0.000 1.212 244 F CB -0.413 38.777 39.000 0.316 0.000 0.973 244 F HN 0.364 nan 8.300 nan 0.000 0.480 245 W N 3.570 124.911 121.300 0.068 0.000 2.316 245 W HA 0.255 4.915 4.660 0.000 0.000 0.311 245 W C -2.180 174.265 176.519 -0.124 0.000 1.217 245 W CA -1.977 55.312 57.345 -0.093 0.000 1.199 245 W CB 0.942 30.396 29.460 -0.009 0.000 1.202 245 W HN 0.010 nan 8.180 nan 0.000 0.528 246 P HA -0.048 nan 4.420 nan 0.000 0.264 246 P C 0.873 177.628 177.300 -0.908 0.000 1.259 246 P CA 0.544 62.649 63.100 -1.658 0.000 0.841 246 P CB 0.341 30.782 31.700 -2.098 0.000 1.232 247 Y N 0.230 120.184 120.300 -0.576 0.000 1.997 247 Y HA -0.254 4.296 4.550 0.000 0.000 0.265 247 Y C 2.273 177.845 175.900 -0.546 0.000 1.193 247 Y CA 1.942 59.710 58.100 -0.554 0.000 1.106 247 Y CB -1.781 36.293 38.460 -0.644 0.000 0.940 247 Y HN -0.124 nan 8.280 nan 0.000 0.494 248 F N -1.599 118.225 119.950 -0.210 0.000 2.179 248 F HA -0.093 4.434 4.527 0.000 0.000 0.292 248 F C 2.369 177.952 175.800 -0.363 0.000 1.089 248 F CA 0.281 58.124 58.000 -0.262 0.000 1.295 248 F CB -0.924 37.945 39.000 -0.219 0.000 1.041 248 F HN -0.052 nan 8.300 nan 0.000 0.487 249 I N 0.318 120.595 120.570 -0.489 0.000 2.227 249 I HA -0.357 3.813 4.170 0.000 0.000 0.250 249 I C 2.347 178.436 176.117 -0.046 0.000 1.087 249 I CA 1.830 62.992 61.300 -0.230 0.000 1.352 249 I CB -0.930 37.038 38.000 -0.054 0.000 1.043 249 I HN 0.181 nan 8.210 nan 0.000 0.425 250 I N 0.765 121.268 120.570 -0.112 0.000 2.235 250 I HA -0.279 3.891 4.170 0.000 0.000 0.241 250 I C 2.543 178.740 176.117 0.134 0.000 1.085 250 I CA 1.014 62.300 61.300 -0.024 0.000 1.378 250 I CB -0.311 37.611 38.000 -0.129 0.000 1.076 250 I HN 0.259 nan 8.210 nan 0.000 0.415 251 K N 0.631 121.147 120.400 0.193 0.000 2.152 251 K HA -0.205 4.115 4.320 0.000 0.000 0.206 251 K C 1.289 178.100 176.600 0.351 0.000 1.048 251 K CA 1.888 58.425 56.287 0.417 0.000 0.933 251 K CB -0.461 32.358 32.500 0.532 0.000 0.721 251 K HN 0.213 nan 8.250 nan 0.000 0.447 252 D N 1.426 121.975 120.400 0.248 0.000 2.092 252 D HA -0.139 4.501 4.640 0.000 0.000 0.193 252 D C 2.013 178.373 176.300 0.100 0.000 0.994 252 D CA 1.422 55.526 54.000 0.173 0.000 0.828 252 D CB -0.205 40.708 40.800 0.189 0.000 0.963 252 D HN 0.012 nan 8.370 nan 0.000 0.450 253 V N 0.831 120.819 119.914 0.123 0.000 2.332 253 V HA -0.240 3.880 4.120 0.000 0.000 0.248 253 V C 2.052 178.212 176.094 0.109 0.000 1.055 253 V CA 1.376 63.737 62.300 0.101 0.000 1.038 253 V CB -0.614 31.280 31.823 0.118 0.000 0.651 253 V HN 0.160 nan 8.190 nan 0.000 0.450 254 F N 2.003 121.964 119.950 0.018 0.000 2.025 254 F HA -0.233 4.294 4.527 0.000 0.000 0.297 254 F C 2.313 178.074 175.800 -0.066 0.000 1.132 254 F CA 1.669 59.664 58.000 -0.008 0.000 1.191 254 F CB -1.191 37.824 39.000 0.025 0.000 0.963 254 F HN 0.087 nan 8.300 nan 0.000 0.481 255 A N 0.844 123.312 122.820 -0.586 0.000 1.873 255 A HA -0.223 4.097 4.320 0.000 0.000 0.218 255 A C 2.223 179.522 177.584 -0.474 0.000 1.193 255 A CA 1.953 53.526 52.037 -0.774 0.000 0.629 255 A CB -1.576 17.131 19.000 -0.489 0.000 0.826 255 A HN 0.524 nan 8.150 nan 0.000 0.447 256 L N -0.409 120.644 121.223 -0.282 0.000 2.103 256 L HA -0.277 4.063 4.340 0.000 0.000 0.215 256 L C 2.765 179.489 176.870 -0.243 0.000 1.080 256 L CA 2.327 57.013 54.840 -0.256 0.000 0.764 256 L CB -0.696 41.265 42.059 -0.163 0.000 0.890 256 L HN 0.438 nan 8.230 nan 0.000 0.435 257 A N -1.612 121.107 122.820 -0.169 0.000 1.855 257 A HA -0.140 4.180 4.320 0.000 0.000 0.215 257 A C 2.226 179.754 177.584 -0.093 0.000 1.191 257 A CA 1.912 53.901 52.037 -0.080 0.000 0.613 257 A CB -1.074 17.936 19.000 0.017 0.000 0.829 257 A HN 0.251 nan 8.150 nan 0.000 0.442 258 V N 0.080 119.869 119.914 -0.209 0.000 2.282 258 V HA -0.288 3.832 4.120 0.000 0.000 0.249 258 V C 2.562 178.595 176.094 -0.102 0.000 1.057 258 V CA 2.151 64.340 62.300 -0.185 0.000 1.032 258 V CB -1.224 30.364 31.823 -0.391 0.000 0.645 258 V HN 0.371 nan 8.190 nan 0.000 0.447 259 V N -0.087 119.735 119.914 -0.152 0.000 2.233 259 V HA -0.293 3.828 4.120 0.000 0.000 0.247 259 V C 2.363 178.488 176.094 0.053 0.000 1.050 259 V CA 2.281 64.544 62.300 -0.061 0.000 1.010 259 V CB -0.729 31.012 31.823 -0.137 0.000 0.637 259 V HN 0.444 nan 8.190 nan 0.000 0.444 260 L N -0.579 120.657 121.223 0.022 0.000 2.129 260 L HA -0.218 4.122 4.340 0.000 0.000 0.212 260 L C 2.512 179.631 176.870 0.415 0.000 1.087 260 L CA 1.208 56.197 54.840 0.248 0.000 0.757 260 L CB -0.712 41.461 42.059 0.190 0.000 0.896 260 L HN 0.378 nan 8.230 nan 0.000 0.434 261 L N -0.064 121.292 121.223 0.223 0.000 1.970 261 L HA -0.185 4.155 4.340 0.000 0.000 0.212 261 L C 2.441 179.446 176.870 0.225 0.000 1.071 261 L CA 1.925 56.884 54.840 0.198 0.000 0.751 261 L CB -0.697 41.423 42.059 0.102 0.000 0.889 261 L HN -0.054 nan 8.230 nan 0.000 0.432 262 V N -0.371 119.650 119.914 0.179 0.000 2.295 262 V HA -0.302 3.818 4.120 0.000 0.000 0.246 262 V C 2.357 178.584 176.094 0.221 0.000 1.049 262 V CA 1.996 64.401 62.300 0.174 0.000 1.024 262 V CB -1.167 30.743 31.823 0.145 0.000 0.648 262 V HN 0.538 nan 8.190 nan 0.000 0.447 263 F N 1.032 121.030 119.950 0.081 0.000 2.043 263 F HA -0.246 4.281 4.527 0.000 0.000 0.297 263 F C 2.106 177.894 175.800 -0.021 0.000 1.118 263 F CA 1.661 59.666 58.000 0.008 0.000 1.202 263 F CB -0.855 38.096 39.000 -0.082 0.000 0.965 263 F HN 0.136 nan 8.300 nan 0.000 0.482 264 F N 0.583 120.444 119.950 -0.148 0.000 2.161 264 F HA -0.147 4.380 4.527 0.000 0.000 0.300 264 F C 2.621 178.323 175.800 -0.163 0.000 1.089 264 F CA 1.462 59.306 58.000 -0.260 0.000 1.282 264 F CB -1.399 37.556 39.000 -0.076 0.000 1.010 264 F HN 0.122 nan 8.300 nan 0.000 0.485 265 A N 0.598 123.525 122.820 0.179 0.000 1.903 265 A HA -0.218 4.102 4.320 0.000 0.000 0.219 265 A C 2.262 179.952 177.584 0.176 0.000 1.191 265 A CA 1.975 54.165 52.037 0.255 0.000 0.638 265 A CB -0.900 18.247 19.000 0.244 0.000 0.823 265 A HN 0.292 nan 8.150 nan 0.000 0.451 266 I N -0.009 120.592 120.570 0.052 0.000 2.113 266 I HA -0.179 3.991 4.170 0.000 0.000 0.238 266 I C 2.488 178.545 176.117 -0.101 0.000 1.070 266 I CA 1.473 62.780 61.300 0.011 0.000 1.332 266 I CB -1.578 36.443 38.000 0.036 0.000 1.044 266 I HN 0.181 nan 8.210 nan 0.000 0.402 267 V N 1.413 121.166 119.914 -0.268 0.000 2.568 267 V HA -0.167 3.953 4.120 0.000 0.000 0.253 267 V C 2.562 178.535 176.094 -0.202 0.000 1.072 267 V CA 1.867 63.990 62.300 -0.295 0.000 1.084 267 V CB -1.632 29.873 31.823 -0.530 0.000 0.676 267 V HN 0.545 nan 8.190 nan 0.000 0.469 268 G N -0.692 107.959 108.800 -0.248 0.000 2.439 268 G HA2 -0.071 3.889 3.960 0.000 0.000 0.212 268 G HA3 -0.071 3.889 3.960 0.000 0.000 0.212 268 G C 1.270 175.833 174.900 -0.563 0.000 1.199 268 G CA 0.532 45.364 45.100 -0.447 0.000 0.807 268 G HN 0.471 nan 8.290 nan 0.000 0.537 269 F N 0.525 120.469 119.950 -0.010 0.000 2.446 269 F HA 0.369 4.896 4.527 0.000 0.000 0.292 269 F C 1.688 177.460 175.800 -0.047 0.000 1.096 269 F CA 0.371 58.357 58.000 -0.024 0.000 1.438 269 F CB 0.154 39.141 39.000 -0.021 0.000 1.107 269 F HN 0.070 nan 8.300 nan 0.000 0.546 270 M N -0.400 119.240 119.600 0.067 0.000 3.269 270 M HA 0.373 4.853 4.480 0.000 0.000 0.340 270 M C -2.466 173.831 176.300 -0.005 0.000 1.662 270 M CA -1.247 54.072 55.300 0.033 0.000 0.547 270 M CB 0.950 33.566 32.600 0.026 0.000 1.449 270 M HN -0.277 nan 8.290 nan 0.000 0.459 271 P HA -0.130 nan 4.420 nan 0.000 0.218 271 P C 0.354 177.560 177.300 -0.157 0.000 1.148 271 P CA 1.475 64.371 63.100 -0.340 0.000 0.822 271 P CB 0.029 31.090 31.700 -1.067 0.000 0.784 272 N N -1.569 117.097 118.700 -0.057 0.000 2.322 272 N HA -0.049 4.691 4.740 0.000 0.000 0.194 272 N C 1.497 177.113 175.510 0.177 0.000 1.126 272 N CA -0.057 53.073 53.050 0.133 0.000 0.845 272 N CB -0.534 38.083 38.487 0.218 0.000 0.976 272 N HN 0.171 nan 8.380 nan 0.000 0.475 273 Y N 1.916 122.238 120.300 0.037 0.000 2.070 273 Y HA -0.051 4.499 4.550 0.000 0.000 0.279 273 Y C 1.862 177.791 175.900 0.048 0.000 1.134 273 Y CA 1.398 59.518 58.100 0.034 0.000 1.113 273 Y CB -0.492 37.977 38.460 0.015 0.000 0.981 273 Y HN -0.045 nan 8.280 nan 0.000 0.487 274 L N 0.338 121.532 121.223 -0.047 0.000 2.633 274 L HA 0.046 4.386 4.340 0.000 0.000 0.235 274 L C 1.059 177.950 176.870 0.036 0.000 1.163 274 L CA 0.399 55.186 54.840 -0.088 0.000 0.859 274 L CB -1.177 40.961 42.059 0.132 0.000 0.973 274 L HN 0.290 nan 8.230 nan 0.000 0.451 275 G N -2.524 106.306 108.800 0.051 0.000 2.600 275 G HA2 0.280 4.240 3.960 0.000 0.000 0.303 275 G HA3 0.280 4.240 3.960 0.000 0.000 0.303 275 G C -1.398 173.568 174.900 0.111 0.000 1.253 275 G CA -0.437 44.731 45.100 0.113 0.000 0.974 275 G HN -0.029 nan 8.290 nan 0.000 0.483 276 H N 1.021 120.152 119.070 0.101 0.000 2.705 276 H HA 0.276 4.832 4.556 0.000 0.000 0.291 276 H C -1.552 173.849 175.328 0.122 0.000 1.085 276 H CA -1.879 54.231 56.048 0.103 0.000 1.357 276 H CB 1.944 31.779 29.762 0.122 0.000 1.419 276 H HN 0.063 nan 8.280 nan 0.000 0.462 277 P HA -0.146 nan 4.420 nan 0.000 0.219 277 P C 0.637 178.196 177.300 0.432 0.000 1.144 277 P CA 1.185 64.501 63.100 0.360 0.000 0.806 277 P CB 0.426 32.246 31.700 0.199 0.000 0.771 278 D N -2.255 118.510 120.400 0.608 0.000 2.347 278 D HA -0.064 4.576 4.640 0.000 0.000 0.215 278 D C 1.362 177.735 176.300 0.121 0.000 0.976 278 D CA 0.641 54.814 54.000 0.288 0.000 0.884 278 D CB -0.747 40.122 40.800 0.115 0.000 0.915 278 D HN 0.037 nan 8.370 nan 0.000 0.526 279 N N -0.651 118.105 118.700 0.093 0.000 2.383 279 N HA -0.056 4.684 4.740 0.000 0.000 0.192 279 N C -0.093 175.425 175.510 0.013 0.000 1.141 279 N CA 0.208 53.228 53.050 -0.050 0.000 0.851 279 N CB -0.007 38.395 38.487 -0.140 0.000 0.976 279 N HN 0.161 nan 8.380 nan 0.000 0.465 280 Y N -0.333 120.104 120.300 0.228 0.000 2.571 280 Y HA 0.331 4.881 4.550 0.000 0.000 0.275 280 Y C 0.092 176.145 175.900 0.256 0.000 1.179 280 Y CA -0.363 57.938 58.100 0.335 0.000 1.242 280 Y CB 0.376 38.997 38.460 0.269 0.000 1.126 280 Y HN -0.061 nan 8.280 nan 0.000 0.524 281 I N 0.814 121.483 120.570 0.164 0.000 2.404 281 I HA 0.175 4.345 4.170 0.000 0.000 0.293 281 I C 0.175 176.086 176.117 -0.343 0.000 0.992 281 I CA -1.057 60.241 61.300 -0.004 0.000 1.149 281 I CB 1.429 39.440 38.000 0.019 0.000 1.315 281 I HN 0.117 nan 8.210 nan 0.000 0.446 282 E N 3.368 123.275 120.200 -0.488 0.000 2.413 282 E HA 0.258 4.608 4.350 0.000 0.000 0.263 282 E C 0.236 176.555 176.600 -0.467 0.000 1.015 282 E CA -0.337 55.604 56.400 -0.765 0.000 0.916 282 E CB 0.759 30.181 29.700 -0.463 0.000 0.947 282 E HN 0.697 nan 8.360 nan 0.000 0.440 283 A N 3.539 126.033 122.820 -0.544 0.000 2.565 283 A HA -0.019 4.301 4.320 0.000 0.000 0.237 283 A C 0.116 177.375 177.584 -0.542 0.000 1.053 283 A CA 0.090 51.747 52.037 -0.633 0.000 0.755 283 A CB 0.078 18.398 19.000 -1.134 0.000 0.980 283 A HN 0.541 nan 8.150 nan 0.000 0.506 284 N N 2.599 121.017 118.700 -0.470 0.000 2.504 284 N HA 0.396 5.136 4.740 0.000 0.000 0.280 284 N C -2.584 172.744 175.510 -0.304 0.000 1.052 284 N CA -2.039 50.836 53.050 -0.292 0.000 0.887 284 N CB 2.023 40.480 38.487 -0.051 0.000 1.323 284 N HN 0.120 nan 8.380 nan 0.000 0.509 285 P HA 0.087 nan 4.420 nan 0.000 0.230 285 P C 0.537 177.982 177.300 0.242 0.000 1.158 285 P CA 0.867 63.809 63.100 -0.264 0.000 0.769 285 P CB 0.383 31.910 31.700 -0.289 0.000 0.807 286 L N -1.764 119.582 121.223 0.204 0.000 2.965 286 L HA 0.347 4.687 4.340 0.000 0.000 0.254 286 L C 0.524 177.524 176.870 0.218 0.000 1.220 286 L CA -0.102 54.870 54.840 0.219 0.000 1.023 286 L CB 0.221 42.340 42.059 0.100 0.000 1.355 286 L HN -0.156 nan 8.230 nan 0.000 0.545 287 R N -0.365 120.349 120.500 0.357 0.000 2.560 287 R HA 0.320 4.660 4.340 0.000 0.000 0.267 287 R C -1.187 175.142 176.300 0.049 0.000 1.150 287 R CA -0.183 55.998 56.100 0.135 0.000 0.997 287 R CB 1.904 32.256 30.300 0.087 0.000 1.250 287 R HN -0.169 nan 8.270 nan 0.000 0.433 288 T N 5.526 119.826 114.554 -0.424 0.000 2.749 288 T HA 0.348 4.698 4.350 0.000 0.000 0.287 288 T C -2.440 172.028 174.700 -0.386 0.000 0.970 288 T CA -1.370 60.211 62.100 -0.864 0.000 0.980 288 T CB 1.458 69.607 68.868 -1.199 0.000 0.924 288 T HN 0.321 nan 8.240 nan 0.000 0.456 289 P HA 0.152 nan 4.420 nan 0.000 0.262 289 P C 0.528 177.718 177.300 -0.184 0.000 1.182 289 P CA -0.153 62.869 63.100 -0.129 0.000 0.761 289 P CB 0.439 32.116 31.700 -0.038 0.000 0.795 290 A N 3.261 125.936 122.820 -0.241 0.000 2.070 290 A HA -0.180 4.140 4.320 0.000 0.000 0.220 290 A C 1.025 178.394 177.584 -0.358 0.000 1.159 290 A CA 1.388 53.217 52.037 -0.347 0.000 0.656 290 A CB -0.806 17.902 19.000 -0.486 0.000 0.800 290 A HN 0.599 nan 8.150 nan 0.000 0.453 291 H N -1.209 117.876 119.070 0.025 0.000 2.469 291 H HA 0.271 4.827 4.556 0.000 0.000 0.286 291 H C 0.166 175.572 175.328 0.129 0.000 1.106 291 H CA -0.950 55.145 56.048 0.077 0.000 1.055 291 H CB -0.403 29.426 29.762 0.113 0.000 1.618 291 H HN 0.508 nan 8.280 nan 0.000 0.559 292 I N 2.095 122.708 120.570 0.072 0.000 2.828 292 I HA -0.046 4.124 4.170 0.000 0.000 0.292 292 I C -0.757 175.361 176.117 0.002 0.000 1.206 292 I CA 0.512 61.796 61.300 -0.026 0.000 1.420 292 I CB -0.000 37.950 38.000 -0.084 0.000 1.368 292 I HN -0.197 nan 8.210 nan 0.000 0.556 293 V N 7.493 127.405 119.914 -0.004 0.000 2.888 293 V HA 0.458 4.578 4.120 0.000 0.000 0.309 293 V C -2.192 173.807 176.094 -0.158 0.000 1.114 293 V CA -1.240 61.004 62.300 -0.092 0.000 0.940 293 V CB 1.700 33.536 31.823 0.021 0.000 1.021 293 V HN 0.680 nan 8.190 nan 0.000 0.426 294 P HA 0.336 nan 4.420 nan 0.000 0.277 294 P C -0.852 176.259 177.300 -0.315 0.000 1.276 294 P CA -0.592 62.324 63.100 -0.306 0.000 0.788 294 P CB 0.441 31.899 31.700 -0.402 0.000 1.114 295 E N 0.675 120.577 120.200 -0.495 0.000 2.324 295 E HA -0.035 4.315 4.350 0.000 0.000 0.271 295 E C 1.072 177.123 176.600 -0.915 0.000 1.028 295 E CA -0.171 55.678 56.400 -0.918 0.000 0.890 295 E CB -0.262 28.401 29.700 -1.728 0.000 1.004 295 E HN 0.523 nan 8.360 nan 0.000 0.431 296 W N 4.801 125.774 121.300 -0.546 0.000 2.274 296 W HA -0.392 4.269 4.660 0.000 0.000 0.314 296 W C 0.814 177.173 176.519 -0.267 0.000 1.254 296 W CA 1.592 58.738 57.345 -0.331 0.000 1.265 296 W CB -1.075 28.264 29.460 -0.201 0.000 1.141 296 W HN 0.753 nan 8.180 nan 0.000 0.505 297 Y N -2.278 116.958 120.300 -1.773 0.000 2.680 297 Y HA 0.117 4.667 4.550 0.000 0.000 0.303 297 Y C 1.440 176.951 175.900 -0.649 0.000 1.166 297 Y CA -0.039 57.123 58.100 -1.563 0.000 1.344 297 Y CB -1.788 35.390 38.460 -2.136 0.000 1.002 297 Y HN -0.164 nan 8.280 nan 0.000 0.537 298 F N -0.697 118.977 119.950 -0.461 0.000 2.680 298 F HA 0.225 4.752 4.527 0.000 0.000 0.290 298 F C 1.866 177.591 175.800 -0.125 0.000 1.114 298 F CA -1.044 56.839 58.000 -0.194 0.000 1.333 298 F CB -0.662 38.171 39.000 -0.279 0.000 1.091 298 F HN 0.072 nan 8.300 nan 0.000 0.606 299 L N 1.618 122.835 121.223 -0.011 0.000 2.040 299 L HA -0.283 4.057 4.340 0.000 0.000 0.228 299 L C -0.094 176.731 176.870 -0.075 0.000 1.092 299 L CA 2.338 57.165 54.840 -0.021 0.000 0.805 299 L CB -2.227 39.797 42.059 -0.059 0.000 0.905 299 L HN 0.053 nan 8.230 nan 0.000 0.443 300 P HA -0.241 nan 4.420 nan 0.000 0.214 300 P C 1.634 178.618 177.300 -0.527 0.000 1.169 300 P CA 1.976 64.733 63.100 -0.573 0.000 0.908 300 P CB -0.265 30.780 31.700 -1.093 0.000 0.791 301 F N -1.693 118.126 119.950 -0.219 0.000 2.269 301 F HA -0.145 4.382 4.527 0.000 0.000 0.301 301 F C 2.774 178.475 175.800 -0.166 0.000 1.082 301 F CA 1.040 58.905 58.000 -0.224 0.000 1.360 301 F CB -1.704 37.163 39.000 -0.222 0.000 1.041 301 F HN -0.077 nan 8.300 nan 0.000 0.512 302 Y N 0.884 121.118 120.300 -0.110 0.000 2.163 302 Y HA -0.106 4.445 4.550 0.000 0.000 0.288 302 Y C 2.351 178.158 175.900 -0.155 0.000 1.136 302 Y CA 0.917 58.936 58.100 -0.136 0.000 1.147 302 Y CB -0.929 37.458 38.460 -0.120 0.000 0.987 302 Y HN -0.032 nan 8.280 nan 0.000 0.509 303 A N 1.338 124.028 122.820 -0.217 0.000 1.859 303 A HA -0.276 4.044 4.320 0.000 0.000 0.218 303 A C 2.365 179.739 177.584 -0.350 0.000 1.209 303 A CA 2.604 54.435 52.037 -0.343 0.000 0.639 303 A CB -1.443 17.409 19.000 -0.248 0.000 0.835 303 A HN 0.595 nan 8.150 nan 0.000 0.450 304 I N -0.760 119.655 120.570 -0.258 0.000 2.091 304 I HA -0.338 3.832 4.170 0.000 0.000 0.240 304 I C 2.584 178.632 176.117 -0.116 0.000 1.046 304 I CA 2.069 63.273 61.300 -0.159 0.000 1.306 304 I CB -0.461 37.509 38.000 -0.050 0.000 1.018 304 I HN 0.514 nan 8.210 nan 0.000 0.404 305 L N 1.407 122.567 121.223 -0.105 0.000 2.081 305 L HA -0.242 4.098 4.340 0.000 0.000 0.212 305 L C 2.690 179.488 176.870 -0.121 0.000 1.080 305 L CA 1.844 56.650 54.840 -0.057 0.000 0.754 305 L CB -0.312 41.679 42.059 -0.115 0.000 0.893 305 L HN 0.266 nan 8.230 nan 0.000 0.433 306 R N -0.980 119.322 120.500 -0.330 0.000 2.317 306 R HA 0.225 4.565 4.340 0.000 0.000 0.208 306 R C 1.809 177.911 176.300 -0.330 0.000 0.914 306 R CA 0.652 56.557 56.100 -0.324 0.000 1.060 306 R CB -0.380 29.634 30.300 -0.478 0.000 1.015 306 R HN 0.285 nan 8.270 nan 0.000 0.498 307 A N 1.634 124.182 122.820 -0.454 0.000 1.898 307 A HA -0.000 4.320 4.320 0.000 0.000 0.216 307 A C 0.303 177.529 177.584 -0.596 0.000 1.181 307 A CA 0.518 52.189 52.037 -0.610 0.000 0.620 307 A CB -0.411 18.064 19.000 -0.875 0.000 0.819 307 A HN 0.297 nan 8.150 nan 0.000 0.442 308 F N 2.028 121.932 119.950 -0.077 0.000 2.494 308 F HA 0.322 4.849 4.527 0.000 0.000 0.351 308 F C 1.222 176.973 175.800 -0.082 0.000 1.205 308 F CA 0.095 58.060 58.000 -0.059 0.000 1.125 308 F CB -0.319 38.769 39.000 0.147 0.000 1.268 308 F HN 0.151 nan 8.300 nan 0.000 0.593 309 T N -1.226 113.322 114.554 -0.010 0.000 2.936 309 T HA 0.628 4.978 4.350 0.000 0.000 0.282 309 T C 1.184 175.867 174.700 -0.029 0.000 1.003 309 T CA -0.481 61.601 62.100 -0.031 0.000 1.005 309 T CB 1.737 70.557 68.868 -0.079 0.000 1.097 309 T HN 0.465 nan 8.240 nan 0.000 0.532 310 A N 0.017 122.826 122.820 -0.018 0.000 2.259 310 A HA 0.032 4.352 4.320 0.000 0.000 0.212 310 A C 1.450 179.026 177.584 -0.013 0.000 1.178 310 A CA 0.934 52.962 52.037 -0.015 0.000 0.734 310 A CB -0.725 18.276 19.000 0.002 0.000 0.774 310 A HN 0.875 nan 8.150 nan 0.000 0.481 311 D N -0.565 119.821 120.400 -0.023 0.000 2.363 311 D HA 0.158 4.798 4.640 0.000 0.000 0.214 311 D C -0.281 176.016 176.300 -0.005 0.000 1.093 311 D CA 0.114 54.115 54.000 0.002 0.000 0.837 311 D CB 0.591 41.382 40.800 -0.015 0.000 0.948 311 D HN 0.154 nan 8.370 nan 0.000 0.507 312 V N 1.851 121.733 119.914 -0.053 0.000 2.461 312 V HA -0.029 4.091 4.120 0.000 0.000 0.275 312 V C 1.068 177.198 176.094 0.059 0.000 1.047 312 V CA -0.636 61.612 62.300 -0.086 0.000 0.955 312 V CB 1.210 32.983 31.823 -0.083 0.000 0.988 312 V HN 0.137 nan 8.190 nan 0.000 0.471 313 W N 3.507 124.748 121.300 -0.098 0.000 2.290 313 W HA -0.205 4.455 4.660 0.000 0.000 0.328 313 W C 2.196 178.649 176.519 -0.109 0.000 1.272 313 W CA 1.587 58.885 57.345 -0.078 0.000 1.262 313 W CB -1.232 28.208 29.460 -0.033 0.000 1.151 313 W HN 0.403 nan 8.180 nan 0.000 0.473 314 V N -0.170 119.816 119.914 0.120 0.000 2.287 314 V HA -0.324 3.796 4.120 0.000 0.000 0.248 314 V C 2.262 178.196 176.094 -0.266 0.000 1.053 314 V CA 1.880 64.161 62.300 -0.032 0.000 1.027 314 V CB -1.344 30.459 31.823 -0.033 0.000 0.646 314 V HN 0.020 nan 8.190 nan 0.000 0.447 315 V N -0.344 119.277 119.914 -0.488 0.000 2.252 315 V HA -0.383 3.737 4.120 0.000 0.000 0.249 315 V C 2.509 178.437 176.094 -0.276 0.000 1.056 315 V CA 2.459 64.337 62.300 -0.704 0.000 1.022 315 V CB -0.705 30.801 31.823 -0.528 0.000 0.641 315 V HN 0.642 nan 8.190 nan 0.000 0.445 316 Q N -0.667 119.066 119.800 -0.113 0.000 2.002 316 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 316 Q C 2.278 178.285 176.000 0.012 0.000 0.988 316 Q CA 2.247 58.036 55.803 -0.024 0.000 0.843 316 Q CB -0.386 28.358 28.738 0.011 0.000 0.908 316 Q HN 0.567 nan 8.270 nan 0.000 0.420 317 I N 1.085 121.661 120.570 0.009 0.000 2.074 317 I HA -0.390 3.780 4.170 0.000 0.000 0.238 317 I C 2.595 178.766 176.117 0.090 0.000 1.037 317 I CA 1.372 62.706 61.300 0.057 0.000 1.301 317 I CB -0.817 37.208 38.000 0.042 0.000 1.016 317 I HN 0.239 nan 8.210 nan 0.000 0.400 318 A N 1.171 124.007 122.820 0.026 0.000 1.881 318 A HA -0.378 3.942 4.320 0.000 0.000 0.219 318 A C 2.023 179.645 177.584 0.064 0.000 1.215 318 A CA 2.921 54.986 52.037 0.048 0.000 0.648 318 A CB -1.340 17.674 19.000 0.023 0.000 0.832 318 A HN 0.633 nan 8.150 nan 0.000 0.455 319 N N -1.225 117.501 118.700 0.043 0.000 2.036 319 N HA -0.226 4.514 4.740 0.000 0.000 0.195 319 N C 1.483 177.035 175.510 0.070 0.000 1.037 319 N CA 2.318 55.407 53.050 0.067 0.000 0.855 319 N CB -0.491 38.026 38.487 0.050 0.000 1.033 319 N HN 0.439 nan 8.380 nan 0.000 0.423 320 F N 1.158 121.072 119.950 -0.061 0.000 2.026 320 F HA -0.088 4.439 4.527 0.000 0.000 0.296 320 F C 2.083 177.770 175.800 -0.188 0.000 1.133 320 F CA 1.719 59.648 58.000 -0.119 0.000 1.188 320 F CB -0.778 38.151 39.000 -0.119 0.000 0.968 320 F HN 0.135 nan 8.300 nan 0.000 0.476 321 I N 0.449 120.850 120.570 -0.281 0.000 2.300 321 I HA -0.340 3.830 4.170 0.000 0.000 0.252 321 I C 2.162 178.148 176.117 -0.219 0.000 1.119 321 I CA 1.763 62.851 61.300 -0.353 0.000 1.384 321 I CB -0.872 37.097 38.000 -0.052 0.000 1.062 321 I HN 0.378 nan 8.210 nan 0.000 0.426 322 S N -0.314 115.365 115.700 -0.035 0.000 2.634 322 S HA 0.077 4.547 4.470 0.000 0.000 0.221 322 S C 0.702 175.501 174.600 0.332 0.000 0.952 322 S CA -0.466 57.843 58.200 0.181 0.000 0.930 322 S CB -0.634 62.656 63.200 0.150 0.000 0.780 322 S HN 0.404 nan 8.310 nan 0.000 0.498 323 F N 0.977 120.841 119.950 -0.144 0.000 3.091 323 F HA -0.159 4.368 4.527 0.000 0.000 0.288 323 F C 1.573 177.346 175.800 -0.046 0.000 0.907 323 F CA 0.630 58.558 58.000 -0.120 0.000 1.028 323 F CB -1.996 36.943 39.000 -0.100 0.000 1.022 323 F HN 0.548 nan 8.300 nan 0.000 0.665 324 G N -0.734 108.127 108.800 0.102 0.000 2.304 324 G HA2 -0.401 3.559 3.960 0.000 0.000 0.252 324 G HA3 -0.401 3.559 3.960 0.000 0.000 0.252 324 G C 1.171 176.134 174.900 0.105 0.000 1.014 324 G CA 0.269 45.426 45.100 0.095 0.000 0.619 324 G HN 0.532 nan 8.290 nan 0.000 0.525 325 I N 0.888 121.530 120.570 0.119 0.000 2.194 325 I HA -0.102 4.068 4.170 0.000 0.000 0.246 325 I C 1.492 177.699 176.117 0.150 0.000 1.093 325 I CA 1.431 62.788 61.300 0.094 0.000 1.355 325 I CB -0.143 37.905 38.000 0.080 0.000 1.046 325 I HN 0.238 nan 8.210 nan 0.000 0.413 326 I N 1.906 122.603 120.570 0.211 0.000 2.243 326 I HA 0.034 4.204 4.170 0.000 0.000 0.289 326 I C -0.021 176.244 176.117 0.247 0.000 1.140 326 I CA -0.690 60.805 61.300 0.325 0.000 1.289 326 I CB -0.448 37.724 38.000 0.287 0.000 1.498 326 I HN 0.197 nan 8.210 nan 0.000 0.561 327 D N 3.556 124.090 120.400 0.223 0.000 2.440 327 D HA 0.244 4.884 4.640 0.000 0.000 0.269 327 D C 1.415 177.816 176.300 0.168 0.000 1.249 327 D CA -0.304 53.785 54.000 0.149 0.000 1.055 327 D CB 0.721 41.588 40.800 0.112 0.000 1.104 327 D HN 0.225 nan 8.370 nan 0.000 0.561 328 A N -0.294 122.586 122.820 0.099 0.000 1.859 328 A HA -0.267 4.053 4.320 0.000 0.000 0.217 328 A C 1.971 179.665 177.584 0.184 0.000 1.198 328 A CA 2.676 54.774 52.037 0.102 0.000 0.629 328 A CB -1.147 17.885 19.000 0.054 0.000 0.830 328 A HN 0.714 nan 8.150 nan 0.000 0.446 329 K N -1.546 118.946 120.400 0.153 0.000 1.998 329 K HA -0.273 4.047 4.320 0.000 0.000 0.228 329 K C 1.762 178.496 176.600 0.223 0.000 1.053 329 K CA 2.416 58.799 56.287 0.160 0.000 0.988 329 K CB -0.568 32.016 32.500 0.139 0.000 0.735 329 K HN 0.345 nan 8.250 nan 0.000 0.448 330 F N 0.788 120.785 119.950 0.078 0.000 2.250 330 F HA -0.169 4.358 4.527 0.000 0.000 0.301 330 F C 1.876 177.713 175.800 0.063 0.000 1.077 330 F CA 1.198 59.233 58.000 0.059 0.000 1.348 330 F CB -0.549 38.481 39.000 0.050 0.000 1.040 330 F HN 0.217 nan 8.300 nan 0.000 0.509 331 F N 0.494 120.378 119.950 -0.110 0.000 2.084 331 F HA 0.027 4.554 4.527 0.000 0.000 0.296 331 F C 2.511 178.158 175.800 -0.255 0.000 1.111 331 F CA 1.879 59.712 58.000 -0.278 0.000 1.224 331 F CB -1.111 37.769 39.000 -0.200 0.000 0.991 331 F HN -0.048 nan 8.300 nan 0.000 0.471 332 G N 0.182 109.083 108.800 0.170 0.000 2.476 332 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 332 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 332 G C 1.748 176.628 174.900 -0.033 0.000 1.164 332 G CA 1.466 46.663 45.100 0.162 0.000 0.768 332 G HN 0.360 nan 8.290 nan 0.000 0.560 333 V N 0.854 120.730 119.914 -0.063 0.000 2.261 333 V HA -0.159 3.961 4.120 0.000 0.000 0.246 333 V C 2.950 178.961 176.094 -0.138 0.000 1.047 333 V CA 1.753 64.005 62.300 -0.080 0.000 1.015 333 V CB -0.529 31.334 31.823 0.066 0.000 0.642 333 V HN 0.357 nan 8.190 nan 0.000 0.446 334 L N 0.050 121.052 121.223 -0.368 0.000 2.042 334 L HA -0.197 4.143 4.340 0.000 0.000 0.210 334 L C 2.738 179.415 176.870 -0.321 0.000 1.076 334 L CA 1.659 56.245 54.840 -0.424 0.000 0.749 334 L CB -0.833 40.763 42.059 -0.771 0.000 0.893 334 L HN 0.365 nan 8.230 nan 0.000 0.432 335 A N -0.482 122.068 122.820 -0.450 0.000 1.917 335 A HA -0.304 4.016 4.320 0.000 0.000 0.219 335 A C 2.317 179.957 177.584 0.094 0.000 1.182 335 A CA 2.263 54.136 52.037 -0.274 0.000 0.633 335 A CB -0.541 18.323 19.000 -0.227 0.000 0.819 335 A HN 0.423 nan 8.150 nan 0.000 0.448 336 M N -1.725 117.859 119.600 -0.026 0.000 2.074 336 M HA -0.085 4.395 4.480 0.000 0.000 0.259 336 M C 1.958 178.197 176.300 -0.102 0.000 1.079 336 M CA 2.041 57.291 55.300 -0.084 0.000 1.119 336 M CB -0.300 32.107 32.600 -0.322 0.000 1.297 336 M HN 0.358 nan 8.290 nan 0.000 0.416 337 F N 0.417 120.329 119.950 -0.063 0.000 2.192 337 F HA -0.141 4.386 4.527 0.000 0.000 0.301 337 F C 2.436 178.233 175.800 -0.006 0.000 1.079 337 F CA 1.563 59.515 58.000 -0.080 0.000 1.303 337 F CB -1.562 37.367 39.000 -0.118 0.000 1.024 337 F HN 0.330 nan 8.300 nan 0.000 0.494 338 G N -0.568 108.347 108.800 0.193 0.000 2.404 338 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 338 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 338 G C 1.941 177.019 174.900 0.297 0.000 1.174 338 G CA 0.796 46.032 45.100 0.226 0.000 0.780 338 G HN 0.458 nan 8.290 nan 0.000 0.537 339 A N 0.481 123.495 122.820 0.324 0.000 1.986 339 A HA -0.039 4.281 4.320 0.000 0.000 0.220 339 A C 2.372 180.107 177.584 0.253 0.000 1.171 339 A CA 1.497 53.594 52.037 0.100 0.000 0.640 339 A CB -0.314 18.659 19.000 -0.046 0.000 0.811 339 A HN 0.438 nan 8.150 nan 0.000 0.451 340 I N -1.405 119.291 120.570 0.211 0.000 2.296 340 I HA -0.113 4.057 4.170 0.000 0.000 0.242 340 I C 2.319 178.504 176.117 0.113 0.000 1.087 340 I CA 0.790 62.196 61.300 0.177 0.000 1.393 340 I CB -0.351 37.681 38.000 0.053 0.000 1.093 340 I HN 0.384 nan 8.210 nan 0.000 0.421 341 L N 1.612 122.904 121.223 0.116 0.000 2.021 341 L HA -0.202 4.138 4.340 0.000 0.000 0.215 341 L C 2.583 179.488 176.870 0.059 0.000 1.074 341 L CA 2.328 57.224 54.840 0.094 0.000 0.760 341 L CB -0.902 41.213 42.059 0.094 0.000 0.889 341 L HN 0.280 nan 8.230 nan 0.000 0.433 342 V N -2.035 117.887 119.914 0.013 0.000 2.332 342 V HA -0.353 3.767 4.120 0.000 0.000 0.248 342 V C 2.510 178.460 176.094 -0.239 0.000 1.055 342 V CA 2.314 64.566 62.300 -0.080 0.000 1.038 342 V CB -1.137 30.603 31.823 -0.137 0.000 0.651 342 V HN 0.665 nan 8.190 nan 0.000 0.450 343 M N 0.878 120.228 119.600 -0.417 0.000 2.202 343 M HA -0.090 4.390 4.480 0.000 0.000 0.262 343 M C 2.131 178.519 176.300 0.147 0.000 1.063 343 M CA 2.185 57.248 55.300 -0.395 0.000 1.097 343 M CB -0.370 32.114 32.600 -0.193 0.000 1.382 343 M HN 0.524 nan 8.290 nan 0.000 0.413 344 A N 0.107 123.049 122.820 0.203 0.000 1.968 344 A HA -0.007 4.313 4.320 0.000 0.000 0.217 344 A C 1.809 179.677 177.584 0.474 0.000 1.169 344 A CA 0.979 53.261 52.037 0.408 0.000 0.638 344 A CB -0.698 18.449 19.000 0.245 0.000 0.812 344 A HN 0.588 nan 8.150 nan 0.000 0.446 345 L N -0.373 121.040 121.223 0.317 0.000 2.599 345 L HA 0.023 4.363 4.340 0.000 0.000 0.230 345 L C 2.102 179.178 176.870 0.343 0.000 1.141 345 L CA 0.031 55.139 54.840 0.446 0.000 0.877 345 L CB -0.268 41.939 42.059 0.247 0.000 1.009 345 L HN 0.256 nan 8.230 nan 0.000 0.447 346 V N 1.948 121.904 119.914 0.071 0.000 2.439 346 V HA -0.191 3.929 4.120 0.000 0.000 0.253 346 V C -0.352 175.507 176.094 -0.391 0.000 1.074 346 V CA 1.987 64.162 62.300 -0.208 0.000 1.076 346 V CB -0.544 30.955 31.823 -0.539 0.000 0.664 346 V HN 0.334 nan 8.190 nan 0.000 0.461 347 P HA -0.085 nan 4.420 nan 0.000 0.223 347 P C 1.128 178.060 177.300 -0.613 0.000 1.151 347 P CA 1.447 64.170 63.100 -0.627 0.000 0.787 347 P CB -0.091 30.877 31.700 -1.220 0.000 0.788 348 W N -1.918 119.375 121.300 -0.012 0.000 3.013 348 W HA 0.294 4.954 4.660 0.000 0.000 0.280 348 W C 1.374 177.885 176.519 -0.013 0.000 1.249 348 W CA 0.125 57.470 57.345 0.000 0.000 1.577 348 W CB -0.217 29.250 29.460 0.010 0.000 1.057 348 W HN -0.061 nan 8.180 nan 0.000 0.613 349 L N -0.221 121.089 121.223 0.145 0.000 2.375 349 L HA 0.060 4.400 4.340 0.000 0.000 0.215 349 L C 0.628 177.489 176.870 -0.016 0.000 1.108 349 L CA 0.818 55.694 54.840 0.061 0.000 0.830 349 L CB -0.461 41.626 42.059 0.047 0.000 0.959 349 L HN -0.295 nan 8.230 nan 0.000 0.457 350 D N 0.903 121.286 120.400 -0.028 0.000 2.365 350 D HA 0.034 4.674 4.640 0.000 0.000 0.237 350 D C 1.125 177.419 176.300 -0.011 0.000 1.190 350 D CA 0.086 54.076 54.000 -0.017 0.000 0.867 350 D CB 1.498 42.346 40.800 0.080 0.000 1.050 350 D HN 0.107 nan 8.370 nan 0.000 0.491 351 T N 0.067 114.612 114.554 -0.014 0.000 3.067 351 T HA 0.009 4.359 4.350 0.000 0.000 0.257 351 T C 1.222 175.910 174.700 -0.020 0.000 1.105 351 T CA -0.282 61.812 62.100 -0.010 0.000 1.104 351 T CB 0.045 68.912 68.868 -0.002 0.000 0.925 351 T HN 0.245 nan 8.240 nan 0.000 0.498 352 S N 3.514 119.200 115.700 -0.023 0.000 2.552 352 S HA 0.145 4.615 4.470 0.000 0.000 0.289 352 S C -1.339 173.223 174.600 -0.064 0.000 1.304 352 S CA -1.052 57.126 58.200 -0.036 0.000 1.063 352 S CB 0.789 63.965 63.200 -0.040 0.000 0.848 352 S HN 0.253 nan 8.310 nan 0.000 0.499 353 P HA 0.172 nan 4.420 nan 0.000 0.262 353 P C -0.448 176.803 177.300 -0.082 0.000 1.304 353 P CA -0.024 63.036 63.100 -0.067 0.000 0.859 353 P CB 0.112 31.786 31.700 -0.044 0.000 1.310 354 V N 1.892 121.750 119.914 -0.094 0.000 2.385 354 V HA 0.208 4.328 4.120 0.000 0.000 0.269 354 V C 2.100 178.094 176.094 -0.168 0.000 1.043 354 V CA -0.161 62.081 62.300 -0.097 0.000 0.906 354 V CB 1.043 32.819 31.823 -0.078 0.000 0.995 354 V HN -0.011 nan 8.190 nan 0.000 0.467 355 R N 3.668 124.080 120.500 -0.147 0.000 2.078 355 R HA -0.054 4.286 4.340 0.000 0.000 0.224 355 R C 1.469 177.597 176.300 -0.287 0.000 1.149 355 R CA 1.506 57.477 56.100 -0.215 0.000 0.916 355 R CB -0.238 29.975 30.300 -0.144 0.000 0.821 355 R HN 0.681 nan 8.270 nan 0.000 0.434 356 S N -0.748 114.842 115.700 -0.184 0.000 2.549 356 S HA 0.092 4.562 4.470 0.000 0.000 0.286 356 S C 1.019 175.266 174.600 -0.587 0.000 1.314 356 S CA -0.048 57.977 58.200 -0.293 0.000 1.062 356 S CB 1.292 64.386 63.200 -0.177 0.000 0.865 356 S HN 0.519 nan 8.310 nan 0.000 0.498 357 G N 3.859 112.074 108.800 -0.975 0.000 2.920 357 G HA2 -0.056 3.904 3.960 0.000 0.000 0.208 357 G HA3 -0.056 3.904 3.960 0.000 0.000 0.208 357 G C 1.276 175.583 174.900 -0.988 0.000 1.159 357 G CA -0.061 44.251 45.100 -1.314 0.000 0.784 357 G HN 0.789 nan 8.290 nan 0.000 0.535 358 R N -0.419 119.550 120.500 -0.884 0.000 2.237 358 R HA -0.036 4.304 4.340 0.000 0.000 0.219 358 R C 0.314 176.272 176.300 -0.570 0.000 1.080 358 R CA 0.718 56.435 56.100 -0.638 0.000 0.995 358 R CB -0.080 29.780 30.300 -0.733 0.000 0.875 358 R HN 0.412 nan 8.270 nan 0.000 0.462 359 Y N -0.047 120.162 120.300 -0.151 0.000 2.774 359 Y HA 0.387 4.937 4.550 0.000 0.000 0.305 359 Y C -0.540 175.300 175.900 -0.100 0.000 1.067 359 Y CA -0.580 57.465 58.100 -0.091 0.000 1.304 359 Y CB 0.436 38.848 38.460 -0.080 0.000 1.209 359 Y HN -0.189 nan 8.280 nan 0.000 0.543 360 R N 0.115 120.597 120.500 -0.031 0.000 2.607 360 R HA 0.256 4.596 4.340 0.000 0.000 0.278 360 R C -2.463 173.907 176.300 0.117 0.000 1.637 360 R CA -1.479 54.633 56.100 0.019 0.000 1.325 360 R CB 1.142 31.385 30.300 -0.094 0.000 1.211 360 R HN 0.013 nan 8.270 nan 0.000 0.565 361 P HA -0.205 nan 4.420 nan 0.000 0.216 361 P C 1.082 178.454 177.300 0.120 0.000 1.154 361 P CA 1.591 64.760 63.100 0.115 0.000 0.865 361 P CB 0.257 32.009 31.700 0.087 0.000 0.789 362 M N -3.144 116.536 119.600 0.134 0.000 2.160 362 M HA -0.065 4.415 4.480 0.000 0.000 0.264 362 M C 2.054 178.447 176.300 0.154 0.000 1.073 362 M CA 1.406 56.773 55.300 0.111 0.000 1.142 362 M CB -0.809 31.896 32.600 0.175 0.000 1.358 362 M HN -0.118 nan 8.290 nan 0.000 0.422 363 F N 2.156 122.174 119.950 0.113 0.000 2.027 363 F HA -0.335 4.192 4.527 0.000 0.000 0.297 363 F C 2.172 178.077 175.800 0.174 0.000 1.129 363 F CA 2.037 60.131 58.000 0.157 0.000 1.195 363 F CB -0.449 38.563 39.000 0.019 0.000 0.960 363 F HN -0.012 nan 8.300 nan 0.000 0.485 364 K N -0.110 120.569 120.400 0.465 0.000 2.163 364 K HA -0.264 4.056 4.320 0.000 0.000 0.210 364 K C 1.946 178.777 176.600 0.385 0.000 1.048 364 K CA 1.921 58.480 56.287 0.453 0.000 0.928 364 K CB -0.579 32.167 32.500 0.411 0.000 0.716 364 K HN 0.327 nan 8.250 nan 0.000 0.459 365 I N 0.173 120.818 120.570 0.126 0.000 2.163 365 I HA -0.225 3.946 4.170 0.000 0.000 0.240 365 I C 2.236 178.319 176.117 -0.056 0.000 1.081 365 I CA 1.575 62.857 61.300 -0.029 0.000 1.353 365 I CB -1.213 36.594 38.000 -0.322 0.000 1.054 365 I HN 0.094 nan 8.210 nan 0.000 0.407 366 Y N -0.127 120.241 120.300 0.113 0.000 2.293 366 Y HA -0.233 4.317 4.550 0.000 0.000 0.291 366 Y C 2.467 178.350 175.900 -0.028 0.000 1.137 366 Y CA 0.902 59.088 58.100 0.143 0.000 1.202 366 Y CB -1.189 37.375 38.460 0.174 0.000 0.990 366 Y HN 0.081 nan 8.280 nan 0.000 0.537 367 F N -0.755 119.077 119.950 -0.197 0.000 2.046 367 F HA -0.262 4.265 4.527 0.000 0.000 0.297 367 F C 1.759 177.332 175.800 -0.379 0.000 1.123 367 F CA 1.595 59.318 58.000 -0.460 0.000 1.199 367 F CB -0.800 37.927 39.000 -0.455 0.000 0.972 367 F HN 0.012 nan 8.300 nan 0.000 0.474 368 W N 0.672 121.988 121.300 0.027 0.000 2.364 368 W HA -0.151 4.509 4.660 0.000 0.000 0.281 368 W C 2.273 178.650 176.519 -0.236 0.000 1.219 368 W CA 0.988 58.258 57.345 -0.127 0.000 1.220 368 W CB -0.565 28.919 29.460 0.040 0.000 1.127 368 W HN 0.102 nan 8.180 nan 0.000 0.556 369 L N -0.765 120.442 121.223 -0.026 0.000 2.056 369 L HA -0.213 4.127 4.340 0.000 0.000 0.207 369 L C 2.405 179.158 176.870 -0.195 0.000 1.078 369 L CA 0.677 55.417 54.840 -0.167 0.000 0.749 369 L CB -0.954 40.936 42.059 -0.281 0.000 0.901 369 L HN 0.025 nan 8.230 nan 0.000 0.433 370 L N 0.172 121.281 121.223 -0.189 0.000 1.989 370 L HA -0.219 4.121 4.340 0.000 0.000 0.211 370 L C 2.652 179.433 176.870 -0.148 0.000 1.071 370 L CA 2.175 56.898 54.840 -0.196 0.000 0.749 370 L CB -0.767 40.785 42.059 -0.846 0.000 0.890 370 L HN 0.177 nan 8.230 nan 0.000 0.431 371 A N -0.497 122.022 122.820 -0.501 0.000 1.851 371 A HA -0.187 4.133 4.320 0.000 0.000 0.216 371 A C 2.476 179.962 177.584 -0.163 0.000 1.195 371 A CA 2.373 54.056 52.037 -0.590 0.000 0.622 371 A CB -1.451 17.108 19.000 -0.735 0.000 0.831 371 A HN 0.613 nan 8.150 nan 0.000 0.444 372 A N -0.296 122.469 122.820 -0.093 0.000 1.927 372 A HA -0.291 4.029 4.320 0.000 0.000 0.220 372 A C 1.856 179.440 177.584 0.000 0.000 1.185 372 A CA 2.517 54.532 52.037 -0.037 0.000 0.639 372 A CB -0.863 18.104 19.000 -0.054 0.000 0.820 372 A HN 0.569 nan 8.150 nan 0.000 0.451 373 D N -1.466 118.952 120.400 0.031 0.000 2.087 373 D HA -0.177 4.463 4.640 0.000 0.000 0.192 373 D C 1.660 178.059 176.300 0.165 0.000 0.993 373 D CA 1.550 55.623 54.000 0.122 0.000 0.828 373 D CB -0.361 40.599 40.800 0.267 0.000 0.968 373 D HN 0.354 nan 8.370 nan 0.000 0.448 374 F N 0.564 120.580 119.950 0.111 0.000 2.087 374 F HA -0.267 4.260 4.527 0.000 0.000 0.299 374 F C 2.188 177.976 175.800 -0.020 0.000 1.100 374 F CA 1.437 59.469 58.000 0.054 0.000 1.226 374 F CB -0.501 38.629 39.000 0.218 0.000 0.983 374 F HN -0.084 nan 8.300 nan 0.000 0.479 375 V N 0.889 120.856 119.914 0.088 0.000 2.261 375 V HA -0.334 3.786 4.120 0.000 0.000 0.246 375 V C 2.441 178.541 176.094 0.010 0.000 1.047 375 V CA 2.264 64.575 62.300 0.019 0.000 1.015 375 V CB -0.746 31.101 31.823 0.039 0.000 0.642 375 V HN 0.382 nan 8.190 nan 0.000 0.446 376 I N -0.493 120.098 120.570 0.034 0.000 2.151 376 I HA -0.322 3.848 4.170 0.000 0.000 0.243 376 I C 2.483 178.679 176.117 0.132 0.000 1.080 376 I CA 1.751 63.120 61.300 0.115 0.000 1.339 376 I CB -0.490 37.556 38.000 0.076 0.000 1.039 376 I HN 0.254 nan 8.210 nan 0.000 0.409 377 L N 0.203 121.410 121.223 -0.027 0.000 2.021 377 L HA -0.290 4.050 4.340 0.000 0.000 0.215 377 L C 2.717 179.472 176.870 -0.192 0.000 1.074 377 L CA 2.032 56.783 54.840 -0.148 0.000 0.760 377 L CB -0.673 41.199 42.059 -0.312 0.000 0.889 377 L HN 0.332 nan 8.230 nan 0.000 0.433 378 T N -1.649 112.752 114.554 -0.255 0.000 2.622 378 T HA -0.293 4.057 4.350 0.000 0.000 0.266 378 T C 1.217 175.885 174.700 -0.052 0.000 1.047 378 T CA 1.696 63.679 62.100 -0.194 0.000 1.159 378 T CB -0.621 68.136 68.868 -0.185 0.000 0.863 378 T HN 0.549 nan 8.240 nan 0.000 0.422 379 W N 2.756 123.978 121.300 -0.129 0.000 2.290 379 W HA -0.280 4.380 4.660 0.000 0.000 0.318 379 W C 2.214 178.665 176.519 -0.114 0.000 1.248 379 W CA 2.091 59.376 57.345 -0.099 0.000 1.263 379 W CB -0.805 28.608 29.460 -0.078 0.000 1.147 379 W HN 0.170 nan 8.180 nan 0.000 0.494 380 V N -0.423 119.294 119.914 -0.328 0.000 2.548 380 V HA 0.014 4.134 4.120 0.000 0.000 0.249 380 V C 2.196 178.028 176.094 -0.437 0.000 1.055 380 V CA 1.943 63.895 62.300 -0.580 0.000 1.065 380 V CB -1.993 29.704 31.823 -0.210 0.000 0.681 380 V HN 0.324 nan 8.190 nan 0.000 0.462 381 G N 0.154 108.814 108.800 -0.233 0.000 2.479 381 G HA2 -0.076 3.884 3.960 0.000 0.000 0.220 381 G HA3 -0.076 3.884 3.960 0.000 0.000 0.220 381 G C 1.482 176.362 174.900 -0.033 0.000 1.115 381 G CA 0.925 46.017 45.100 -0.014 0.000 0.757 381 G HN 0.854 nan 8.290 nan 0.000 0.560 382 A N -0.997 121.667 122.820 -0.261 0.000 2.218 382 A HA 0.307 4.627 4.320 0.000 0.000 0.209 382 A C 1.424 178.765 177.584 -0.404 0.000 1.168 382 A CA 0.331 52.193 52.037 -0.291 0.000 0.804 382 A CB 0.077 18.887 19.000 -0.317 0.000 0.834 382 A HN 0.331 nan 8.150 nan 0.000 0.482 383 Q N -0.050 119.400 119.800 -0.584 0.000 2.194 383 Q HA 0.392 4.732 4.340 0.000 0.000 0.245 383 Q C -0.400 175.334 176.000 -0.443 0.000 0.993 383 Q CA -0.378 54.982 55.803 -0.740 0.000 0.930 383 Q CB 0.324 28.191 28.738 -1.453 0.000 1.238 383 Q HN 0.567 nan 8.270 nan 0.000 0.486 384 Q N -0.088 119.490 119.800 -0.370 0.000 2.407 384 Q HA 0.182 4.522 4.340 0.000 0.000 0.214 384 Q C 0.830 176.809 176.000 -0.035 0.000 1.043 384 Q CA 0.067 55.806 55.803 -0.107 0.000 0.983 384 Q CB 0.387 29.131 28.738 0.010 0.000 1.211 384 Q HN 0.656 nan 8.270 nan 0.000 0.564 385 T N -2.734 111.819 114.554 -0.001 0.000 3.148 385 T HA -0.034 4.316 4.350 0.000 0.000 0.253 385 T C 0.946 175.679 174.700 0.055 0.000 1.134 385 T CA 0.357 62.451 62.100 -0.009 0.000 1.051 385 T CB -0.559 68.286 68.868 -0.039 0.000 0.959 385 T HN 0.731 nan 8.240 nan 0.000 0.525 386 T N 0.212 114.849 114.554 0.139 0.000 2.754 386 T HA 0.460 4.810 4.350 0.000 0.000 0.286 386 T C -0.055 174.749 174.700 0.172 0.000 0.997 386 T CA -1.002 61.199 62.100 0.169 0.000 0.982 386 T CB 0.295 69.275 68.868 0.188 0.000 1.027 386 T HN 0.155 nan 8.240 nan 0.000 0.529 387 F N 3.023 122.990 119.950 0.028 0.000 2.506 387 F HA 0.383 4.910 4.527 0.000 0.000 0.351 387 F C -1.370 174.278 175.800 -0.253 0.000 1.136 387 F CA -2.231 55.760 58.000 -0.016 0.000 1.298 387 F CB 0.774 39.789 39.000 0.025 0.000 1.145 387 F HN 0.408 nan 8.300 nan 0.000 0.593 388 P HA -0.052 nan 4.420 nan 0.000 0.255 388 P C 0.853 177.778 177.300 -0.624 0.000 1.248 388 P CA 0.762 62.923 63.100 -1.565 0.000 0.807 388 P CB -0.058 30.893 31.700 -1.247 0.000 1.150 389 Y N 3.027 123.206 120.300 -0.201 0.000 2.081 389 Y HA -0.263 4.287 4.550 0.000 0.000 0.280 389 Y C 2.424 178.233 175.900 -0.151 0.000 1.163 389 Y CA 1.747 59.766 58.100 -0.135 0.000 1.135 389 Y CB -1.930 36.438 38.460 -0.153 0.000 0.970 389 Y HN 0.096 nan 8.280 nan 0.000 0.498 390 D N -1.330 119.052 120.400 -0.030 0.000 2.170 390 D HA -0.284 4.356 4.640 0.000 0.000 0.193 390 D C 1.840 177.960 176.300 -0.299 0.000 1.004 390 D CA 1.775 55.666 54.000 -0.182 0.000 0.860 390 D CB -1.204 39.480 40.800 -0.193 0.000 0.931 390 D HN 0.475 nan 8.370 nan 0.000 0.448 391 W N 0.885 122.053 121.300 -0.219 0.000 2.408 391 W HA 0.158 4.818 4.660 0.000 0.000 0.311 391 W C 2.761 179.192 176.519 -0.147 0.000 1.190 391 W CA 0.495 57.717 57.345 -0.206 0.000 1.321 391 W CB -0.448 28.846 29.460 -0.277 0.000 1.143 391 W HN -0.128 nan 8.180 nan 0.000 0.501 392 I N 0.535 121.169 120.570 0.107 0.000 2.113 392 I HA -0.457 3.713 4.170 0.000 0.000 0.242 392 I C 2.654 178.801 176.117 0.049 0.000 1.064 392 I CA 2.047 63.408 61.300 0.102 0.000 1.320 392 I CB -1.288 36.814 38.000 0.171 0.000 1.028 392 I HN 0.003 nan 8.210 nan 0.000 0.406 393 S N 1.331 117.018 115.700 -0.021 0.000 2.374 393 S HA -0.222 4.248 4.470 0.000 0.000 0.227 393 S C 2.066 176.582 174.600 -0.141 0.000 1.037 393 S CA 1.263 59.401 58.200 -0.104 0.000 1.024 393 S CB -1.053 62.027 63.200 -0.199 0.000 0.861 393 S HN 0.431 nan 8.310 nan 0.000 0.456 394 L N 0.939 122.042 121.223 -0.200 0.000 1.989 394 L HA -0.083 4.257 4.340 0.000 0.000 0.211 394 L C 2.667 179.526 176.870 -0.018 0.000 1.071 394 L CA 1.800 56.507 54.840 -0.221 0.000 0.749 394 L CB -0.529 41.315 42.059 -0.359 0.000 0.890 394 L HN 0.381 nan 8.230 nan 0.000 0.431 395 I N -0.624 119.984 120.570 0.063 0.000 2.226 395 I HA -0.293 3.877 4.170 0.000 0.000 0.245 395 I C 2.786 179.022 176.117 0.197 0.000 1.100 395 I CA 1.111 62.502 61.300 0.152 0.000 1.374 395 I CB -0.693 37.400 38.000 0.156 0.000 1.057 395 I HN 0.229 nan 8.210 nan 0.000 0.413 396 A N 0.924 123.834 122.820 0.150 0.000 1.865 396 A HA -0.221 4.099 4.320 0.000 0.000 0.217 396 A C 2.546 180.299 177.584 0.281 0.000 1.191 396 A CA 2.490 54.640 52.037 0.189 0.000 0.623 396 A CB -0.932 18.126 19.000 0.096 0.000 0.826 396 A HN 0.421 nan 8.150 nan 0.000 0.444 397 S N 0.200 116.021 115.700 0.202 0.000 2.359 397 S HA -0.094 4.376 4.470 0.000 0.000 0.224 397 S C 2.312 177.260 174.600 0.578 0.000 1.035 397 S CA 1.353 59.759 58.200 0.343 0.000 1.018 397 S CB -0.693 62.639 63.200 0.220 0.000 0.876 397 S HN 0.854 nan 8.310 nan 0.000 0.448 398 A N 1.106 124.179 122.820 0.421 0.000 1.859 398 A HA -0.209 4.111 4.320 0.000 0.000 0.217 398 A C 1.989 179.831 177.584 0.429 0.000 1.198 398 A CA 2.026 54.307 52.037 0.406 0.000 0.629 398 A CB -1.285 17.884 19.000 0.281 0.000 0.830 398 A HN 0.563 nan 8.150 nan 0.000 0.446 399 Y N -0.929 119.551 120.300 0.299 0.000 2.207 399 Y HA -0.265 4.285 4.550 0.000 0.000 0.287 399 Y C 2.281 178.365 175.900 0.307 0.000 1.156 399 Y CA 1.687 59.940 58.100 0.254 0.000 1.182 399 Y CB -0.368 38.211 38.460 0.198 0.000 0.979 399 Y HN 0.568 nan 8.280 nan 0.000 0.521 400 W N 0.325 121.750 121.300 0.209 0.000 2.311 400 W HA -0.351 4.309 4.660 0.000 0.000 0.326 400 W C 1.795 178.365 176.519 0.084 0.000 1.239 400 W CA 2.489 59.898 57.345 0.108 0.000 1.258 400 W CB -1.126 28.335 29.460 0.002 0.000 1.165 400 W HN 0.172 nan 8.180 nan 0.000 0.466 401 F N 1.074 121.221 119.950 0.328 0.000 2.216 401 F HA -0.145 4.382 4.527 0.000 0.000 0.300 401 F C 2.754 178.575 175.800 0.034 0.000 1.085 401 F CA 1.863 59.982 58.000 0.199 0.000 1.326 401 F CB -1.491 37.634 39.000 0.208 0.000 1.027 401 F HN -0.076 nan 8.300 nan 0.000 0.497 402 A N -0.164 122.735 122.820 0.133 0.000 1.873 402 A HA -0.322 3.998 4.320 0.000 0.000 0.218 402 A C 2.096 179.515 177.584 -0.275 0.000 1.193 402 A CA 2.045 54.032 52.037 -0.084 0.000 0.629 402 A CB -1.596 17.304 19.000 -0.167 0.000 0.826 402 A HN 0.487 nan 8.150 nan 0.000 0.447 403 Y N -0.645 119.279 120.300 -0.626 0.000 2.097 403 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 403 Y C 1.987 177.488 175.900 -0.665 0.000 1.152 403 Y CA 2.248 59.885 58.100 -0.772 0.000 1.136 403 Y CB -0.490 37.369 38.460 -1.002 0.000 0.975 403 Y HN 0.284 nan 8.280 nan 0.000 0.498 404 F N -0.833 118.867 119.950 -0.417 0.000 2.219 404 F HA -0.056 4.471 4.527 0.000 0.000 0.294 404 F C 2.084 177.738 175.800 -0.244 0.000 1.086 404 F CA 1.008 58.778 58.000 -0.385 0.000 1.330 404 F CB -0.494 38.333 39.000 -0.287 0.000 1.047 404 F HN -0.058 nan 8.300 nan 0.000 0.495 405 L N -1.156 120.094 121.223 0.045 0.000 2.418 405 L HA -0.021 4.319 4.340 0.000 0.000 0.218 405 L C 1.413 178.260 176.870 -0.039 0.000 1.125 405 L CA 0.228 55.092 54.840 0.039 0.000 0.835 405 L CB -0.142 41.987 42.059 0.118 0.000 0.953 405 L HN 0.029 nan 8.230 nan 0.000 0.454 406 V N -1.323 118.519 119.914 -0.119 0.000 3.668 406 V HA 0.035 4.155 4.120 0.000 0.000 0.199 406 V C 1.988 177.945 176.094 -0.227 0.000 1.241 406 V CA 0.002 62.220 62.300 -0.137 0.000 1.308 406 V CB 0.111 31.869 31.823 -0.107 0.000 1.411 406 V HN 0.030 nan 8.190 nan 0.000 0.535 407 I N 0.769 121.130 120.570 -0.348 0.000 2.074 407 I HA -0.375 3.795 4.170 0.000 0.000 0.238 407 I C 2.482 178.362 176.117 -0.394 0.000 1.037 407 I CA 2.166 63.188 61.300 -0.464 0.000 1.301 407 I CB -0.592 36.986 38.000 -0.702 0.000 1.016 407 I HN 0.273 nan 8.210 nan 0.000 0.400 408 L N 0.156 121.071 121.223 -0.514 0.000 2.012 408 L HA -0.178 4.162 4.340 0.000 0.000 0.210 408 L C -0.138 176.622 176.870 -0.182 0.000 1.073 408 L CA 1.868 56.486 54.840 -0.371 0.000 0.748 408 L CB -1.922 39.835 42.059 -0.503 0.000 0.891 408 L HN 0.189 nan 8.230 nan 0.000 0.431 409 P HA -0.189 nan 4.420 nan 0.000 0.215 409 P C 1.783 179.047 177.300 -0.061 0.000 1.157 409 P CA 1.551 64.603 63.100 -0.080 0.000 0.868 409 P CB 0.067 31.728 31.700 -0.064 0.000 0.788 410 I N -1.211 119.310 120.570 -0.081 0.000 2.090 410 I HA -0.229 3.941 4.170 0.000 0.000 0.236 410 I C 2.283 178.384 176.117 -0.026 0.000 1.064 410 I CA 1.359 62.629 61.300 -0.052 0.000 1.324 410 I CB -0.980 36.981 38.000 -0.066 0.000 1.044 410 I HN -0.145 nan 8.210 nan 0.000 0.399 411 L N 0.878 122.083 121.223 -0.030 0.000 2.211 411 L HA -0.253 4.087 4.340 0.000 0.000 0.216 411 L C 2.574 179.466 176.870 0.037 0.000 1.092 411 L CA 1.446 56.307 54.840 0.035 0.000 0.767 411 L CB -1.349 40.758 42.059 0.081 0.000 0.894 411 L HN 0.430 nan 8.230 nan 0.000 0.437 412 G N -0.582 108.223 108.800 0.010 0.000 2.442 412 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 412 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 412 G C 1.675 176.580 174.900 0.009 0.000 1.141 412 G CA 0.898 46.002 45.100 0.006 0.000 0.763 412 G HN 0.519 nan 8.290 nan 0.000 0.554 413 A N -0.094 122.732 122.820 0.009 0.000 1.956 413 A HA 0.393 4.713 4.320 0.000 0.000 0.212 413 A C 2.314 179.909 177.584 0.019 0.000 1.188 413 A CA 0.363 52.407 52.037 0.011 0.000 0.675 413 A CB -0.022 18.983 19.000 0.008 0.000 0.845 413 A HN 0.298 nan 8.150 nan 0.000 0.455 414 I N 0.011 120.596 120.570 0.025 0.000 2.286 414 I HA -0.090 4.080 4.170 0.000 0.000 0.245 414 I C 1.252 177.397 176.117 0.047 0.000 1.104 414 I CA 0.441 61.763 61.300 0.036 0.000 1.397 414 I CB -0.231 37.795 38.000 0.043 0.000 1.072 414 I HN 0.417 nan 8.210 nan 0.000 0.417 415 E N 2.193 122.428 120.200 0.058 0.000 2.437 415 E HA -0.092 4.258 4.350 0.000 0.000 0.263 415 E C -0.166 176.462 176.600 0.048 0.000 1.030 415 E CA 0.272 56.713 56.400 0.068 0.000 0.934 415 E CB 0.530 30.281 29.700 0.086 0.000 0.943 415 E HN -0.084 nan 8.360 nan 0.000 0.444 416 K N 5.645 126.074 120.400 0.050 0.000 2.419 416 K HA 0.290 4.610 4.320 0.000 0.000 0.244 416 K C -2.355 174.268 176.600 0.038 0.000 1.045 416 K CA -1.982 54.327 56.287 0.036 0.000 1.004 416 K CB 1.123 33.643 32.500 0.034 0.000 1.376 416 K HN 0.497 nan 8.250 nan 0.000 0.460 417 P HA 0.076 nan 4.420 nan 0.000 0.271 417 P C 0.290 177.605 177.300 0.025 0.000 1.216 417 P CA -0.343 62.776 63.100 0.032 0.000 0.776 417 P CB 0.957 32.665 31.700 0.013 0.000 0.881 418 V N 2.046 121.990 119.914 0.050 0.000 3.385 418 V HA 0.312 4.432 4.120 0.000 0.000 0.301 418 V C 0.989 177.032 176.094 -0.085 0.000 1.082 418 V CA -0.369 61.941 62.300 0.017 0.000 1.085 418 V CB 0.548 32.422 31.823 0.086 0.000 1.152 418 V HN 0.753 nan 8.190 nan 0.000 0.465 419 A N 3.335 126.065 122.820 -0.151 0.000 2.350 419 A HA 0.552 4.872 4.320 0.000 0.000 0.293 419 A C -1.960 175.328 177.584 -0.493 0.000 1.231 419 A CA -1.159 50.739 52.037 -0.233 0.000 0.883 419 A CB -0.412 18.499 19.000 -0.148 0.000 1.133 419 A HN 0.637 nan 8.150 nan 0.000 0.533 420 P HA 0.346 nan 4.420 nan 0.000 0.280 420 P C -2.635 174.442 177.300 -0.372 0.000 1.244 420 P CA -1.198 61.423 63.100 -0.799 0.000 0.784 420 P CB 0.293 31.745 31.700 -0.414 0.000 0.913 421 P HA -0.061 nan 4.420 nan 0.000 0.269 421 P C 0.928 178.180 177.300 -0.080 0.000 1.205 421 P CA 0.231 63.261 63.100 -0.117 0.000 0.780 421 P CB 0.256 31.934 31.700 -0.037 0.000 0.858 422 A N 0.865 123.652 122.820 -0.054 0.000 1.970 422 A HA 0.097 4.417 4.320 0.000 0.000 0.216 422 A C 0.977 178.546 177.584 -0.024 0.000 1.170 422 A CA 1.960 53.973 52.037 -0.040 0.000 0.645 422 A CB -0.676 18.304 19.000 -0.032 0.000 0.816 422 A HN 0.663 nan 8.150 nan 0.000 0.447 423 T N -4.858 109.688 114.554 -0.014 0.000 2.868 423 T HA 0.555 4.905 4.350 0.000 0.000 0.306 423 T C 0.657 175.361 174.700 0.008 0.000 1.224 423 T CA -0.319 61.778 62.100 -0.005 0.000 1.012 423 T CB 0.631 69.497 68.868 -0.003 0.000 1.221 423 T HN 0.011 nan 8.240 nan 0.000 0.499 424 I N 0.898 121.467 120.570 -0.001 0.000 2.226 424 I HA -0.068 4.102 4.170 0.000 0.000 0.245 424 I C 2.743 178.878 176.117 0.031 0.000 1.100 424 I CA 1.701 62.999 61.300 -0.003 0.000 1.374 424 I CB -0.325 37.644 38.000 -0.051 0.000 1.057 424 I HN 0.942 nan 8.210 nan 0.000 0.413 425 E N 1.601 121.815 120.200 0.025 0.000 2.048 425 E HA -0.348 4.002 4.350 0.000 0.000 0.202 425 E C 2.106 178.768 176.600 0.102 0.000 1.021 425 E CA 2.045 58.488 56.400 0.072 0.000 0.825 425 E CB -0.220 29.504 29.700 0.039 0.000 0.756 425 E HN 0.469 nan 8.360 nan 0.000 0.454 426 E N 0.263 120.495 120.200 0.054 0.000 2.086 426 E HA -0.303 4.047 4.350 0.000 0.000 0.205 426 E C 2.048 178.682 176.600 0.055 0.000 1.027 426 E CA 1.866 58.290 56.400 0.039 0.000 0.830 426 E CB -0.258 29.452 29.700 0.016 0.000 0.751 426 E HN 0.385 nan 8.360 nan 0.000 0.456 427 D N -0.558 119.886 120.400 0.073 0.000 2.097 427 D HA -0.176 4.464 4.640 0.000 0.000 0.195 427 D C 1.958 178.333 176.300 0.125 0.000 0.989 427 D CA 0.847 54.901 54.000 0.090 0.000 0.827 427 D CB -0.294 40.566 40.800 0.100 0.000 0.966 427 D HN 0.143 nan 8.370 nan 0.000 0.456 428 F N 2.532 122.461 119.950 -0.035 0.000 2.043 428 F HA -0.244 4.283 4.527 0.000 0.000 0.297 428 F C 2.166 177.939 175.800 -0.045 0.000 1.121 428 F CA 1.650 59.618 58.000 -0.053 0.000 1.199 428 F CB -0.913 38.045 39.000 -0.069 0.000 0.968 428 F HN -0.011 nan 8.300 nan 0.000 0.478 429 N N 0.915 119.594 118.700 -0.035 0.000 2.137 429 N HA -0.158 4.582 4.740 0.000 0.000 0.190 429 N C 1.111 176.532 175.510 -0.150 0.000 1.017 429 N CA 1.023 53.975 53.050 -0.164 0.000 0.859 429 N CB -1.022 37.436 38.487 -0.049 0.000 1.002 429 N HN 0.367 nan 8.380 nan 0.000 0.428 430 A N 0.000 122.778 122.820 -0.071 0.000 2.254 430 A HA 0.000 4.320 4.320 0.000 0.000 0.244 430 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 430 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 430 A HN 0.000 nan 8.150 nan 0.000 0.486