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 3or2_1_E DATA FIRST_RESID 2 DATA SEQUENCE AFISSGYNPA KPMENRITDI GPRKFTEFFP PVIAKNAGNW DYHEILEPGI DATA SEQUENCE LVHVAKNGDK VFTVRCGAAR LMSTSHIREA CEIAKKFCNG HLRFTTRNNI DATA SEQUENCE EFMVDNEETL KALVADLKTR KFAAGSFKFP IGGTGASISN IVHTQGWVYC DATA SEQUENCE HTPATDASGP VKAVMDELFE EFTSMRLPAI VRVSLACCIN MCGAVHCSDI DATA SEQUENCE GLVGIHRKPP MIDHENLAEL cEIPLAVAAC PTAAVKPITA EVNGQKVKSV DATA SEQUENCE AINNDRCMYC GNCYTMcPAL PLSDGTGDGI AIMVGGKISN RIKVPSFSKV DATA SEQUENCE VVAFVPNEPP RWPTMAKIVK KIVEVYAEDA RKYERIGDWI HRIGWETFYE DATA SEQUENCE KTGLEFSHHC IDDFRDPAYY TWRQSTQFKF VSFDS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.650 177.584 0.110 0.000 1.274 2 A CA 0.000 52.087 52.037 0.082 0.000 0.836 2 A CB 0.000 19.037 19.000 0.062 0.000 0.831 3 F N 2.210 122.171 119.950 0.017 0.000 2.390 3 F HA 0.587 5.125 4.527 0.018 0.000 0.361 3 F C -0.311 175.503 175.800 0.023 0.000 1.124 3 F CA -0.796 57.217 58.000 0.022 0.000 1.149 3 F CB 0.517 39.530 39.000 0.023 0.000 1.160 3 F HN 0.326 nan 8.300 nan 0.000 0.501 4 I N 5.741 126.080 120.570 -0.386 0.000 2.287 4 I HA 0.106 4.287 4.170 0.019 0.000 0.290 4 I C 0.477 176.360 176.117 -0.391 0.000 1.069 4 I CA -0.101 61.048 61.300 -0.252 0.000 1.237 4 I CB 0.249 38.143 38.000 -0.176 0.000 1.418 4 I HN 0.482 nan 8.210 nan 0.000 0.481 5 S N 3.745 119.356 115.700 -0.149 0.000 2.580 5 S HA 0.172 4.653 4.470 0.019 0.000 0.274 5 S C 1.334 175.941 174.600 0.011 0.000 1.329 5 S CA -0.200 58.001 58.200 0.002 0.000 1.036 5 S CB 0.842 64.202 63.200 0.267 0.000 0.919 5 S HN 0.717 nan 8.310 nan 0.000 0.515 6 S N 2.865 118.597 115.700 0.053 0.000 2.528 6 S HA 0.324 4.805 4.470 0.019 0.000 0.219 6 S C 1.367 176.020 174.600 0.088 0.000 0.985 6 S CA 0.574 58.805 58.200 0.052 0.000 0.914 6 S CB 0.021 63.253 63.200 0.052 0.000 0.776 6 S HN 1.719 nan 8.310 nan 0.000 0.526 7 G N 0.136 109.011 108.800 0.126 0.000 2.255 7 G HA2 -0.234 3.737 3.960 0.019 0.000 0.196 7 G HA3 -0.234 3.737 3.960 0.019 0.000 0.196 7 G C -0.080 174.903 174.900 0.137 0.000 0.998 7 G CA -0.154 45.010 45.100 0.108 0.000 0.656 7 G HN 0.684 nan 8.290 nan 0.000 0.490 8 Y N 2.054 122.393 120.300 0.064 0.000 2.597 8 Y HA 0.505 5.066 4.550 0.018 0.000 0.336 8 Y C 0.222 176.162 175.900 0.067 0.000 1.216 8 Y CA 0.255 58.391 58.100 0.061 0.000 1.463 8 Y CB 0.678 39.179 38.460 0.068 0.000 1.303 8 Y HN 0.144 nan 8.280 nan 0.000 0.576 9 N N 8.116 126.396 118.700 -0.701 0.000 2.564 9 N HA 0.264 5.015 4.740 0.019 0.000 0.248 9 N C -2.151 172.818 175.510 -0.902 0.000 0.986 9 N CA -2.654 50.040 53.050 -0.594 0.000 0.921 9 N CB 1.402 39.727 38.487 -0.269 0.000 1.136 9 N HN 0.443 nan 8.380 nan 0.000 0.509 10 P HA -0.121 nan 4.420 nan 0.000 0.221 10 P C 0.771 177.948 177.300 -0.205 0.000 1.145 10 P CA 0.837 63.682 63.100 -0.425 0.000 0.795 10 P CB 0.386 32.002 31.700 -0.140 0.000 0.775 11 A N 0.188 122.889 122.820 -0.197 0.000 1.970 11 A HA -0.036 4.295 4.320 0.019 0.000 0.216 11 A C 1.373 178.901 177.584 -0.093 0.000 1.170 11 A CA 1.005 52.974 52.037 -0.112 0.000 0.645 11 A CB -0.397 18.545 19.000 -0.097 0.000 0.816 11 A HN 0.199 nan 8.150 nan 0.000 0.447 12 K N -0.263 120.059 120.400 -0.130 0.000 2.954 12 K HA 0.198 4.529 4.320 0.019 0.000 0.171 12 K C -2.353 174.199 176.600 -0.080 0.000 1.079 12 K CA -1.474 54.766 56.287 -0.078 0.000 0.908 12 K CB 1.630 34.093 32.500 -0.063 0.000 1.142 12 K HN 0.153 nan 8.250 nan 0.000 0.613 13 P HA -0.195 nan 4.420 nan 0.000 0.217 13 P C 0.839 178.241 177.300 0.170 0.000 1.148 13 P CA 1.333 64.515 63.100 0.135 0.000 0.828 13 P CB 0.174 31.997 31.700 0.205 0.000 0.783 14 M N -0.866 118.784 119.600 0.084 0.000 2.561 14 M HA 0.154 4.645 4.480 0.019 0.000 0.238 14 M C 0.738 177.071 176.300 0.055 0.000 1.131 14 M CA -0.063 55.280 55.300 0.071 0.000 1.046 14 M CB -1.120 31.508 32.600 0.046 0.000 1.532 14 M HN 0.009 nan 8.290 nan 0.000 0.497 15 E N 1.890 122.114 120.200 0.041 0.000 2.290 15 E HA 0.088 4.450 4.350 0.019 0.000 0.277 15 E C 0.111 176.739 176.600 0.048 0.000 1.035 15 E CA -0.116 56.300 56.400 0.028 0.000 0.873 15 E CB 0.320 30.021 29.700 0.001 0.000 1.029 15 E HN 0.235 nan 8.360 nan 0.000 0.419 16 N N 2.362 121.087 118.700 0.042 0.000 2.747 16 N HA -0.225 4.527 4.740 0.019 0.000 0.249 16 N C -0.599 174.950 175.510 0.066 0.000 1.107 16 N CA 0.768 53.847 53.050 0.049 0.000 0.707 16 N CB -0.827 37.690 38.487 0.050 0.000 1.054 16 N HN 0.492 nan 8.380 nan 0.000 0.555 17 R N 1.063 121.602 120.500 0.065 0.000 2.221 17 R HA 0.474 4.825 4.340 0.019 0.000 0.327 17 R C 0.028 176.353 176.300 0.040 0.000 1.033 17 R CA -0.268 55.871 56.100 0.065 0.000 0.887 17 R CB 0.536 30.878 30.300 0.071 0.000 1.057 17 R HN 0.130 nan 8.270 nan 0.000 0.455 18 I N 4.438 125.028 120.570 0.033 0.000 2.359 18 I HA 0.314 4.495 4.170 0.019 0.000 0.294 18 I C 0.009 176.135 176.117 0.015 0.000 0.987 18 I CA -0.493 60.820 61.300 0.022 0.000 1.225 18 I CB 1.923 39.935 38.000 0.020 0.000 1.366 18 I HN 0.743 nan 8.210 nan 0.000 0.466 19 T N -0.022 114.540 114.554 0.013 0.000 2.883 19 T HA 0.332 4.693 4.350 0.019 0.000 0.301 19 T C -0.632 174.073 174.700 0.008 0.000 1.158 19 T CA -0.787 61.319 62.100 0.009 0.000 1.007 19 T CB 1.966 70.840 68.868 0.010 0.000 1.186 19 T HN 0.665 nan 8.240 nan 0.000 0.499 20 D N 0.497 120.900 120.400 0.007 0.000 2.699 20 D HA -0.135 4.516 4.640 0.019 0.000 0.239 20 D C 0.937 177.242 176.300 0.008 0.000 1.136 20 D CA 1.069 55.073 54.000 0.007 0.000 0.668 20 D CB -1.233 39.571 40.800 0.007 0.000 1.060 20 D HN 0.832 nan 8.370 nan 0.000 0.429 21 I N -3.956 116.619 120.570 0.008 0.000 3.941 21 I HA 0.323 4.504 4.170 0.019 0.000 0.321 21 I C 1.371 177.495 176.117 0.012 0.000 1.284 21 I CA 0.480 61.785 61.300 0.009 0.000 1.226 21 I CB 0.457 38.463 38.000 0.009 0.000 1.045 21 I HN 0.204 nan 8.210 nan 0.000 0.420 22 G N 2.944 111.752 108.800 0.013 0.000 2.641 22 G HA2 -0.238 3.733 3.960 0.019 0.000 0.254 22 G HA3 -0.238 3.733 3.960 0.019 0.000 0.254 22 G C -2.174 172.742 174.900 0.026 0.000 1.315 22 G CA -0.052 45.059 45.100 0.018 0.000 0.907 22 G HN 0.462 nan 8.290 nan 0.000 0.572 23 P HA 0.446 nan 4.420 nan 0.000 0.279 23 P C -0.167 177.180 177.300 0.077 0.000 1.276 23 P CA -0.614 62.520 63.100 0.058 0.000 0.801 23 P CB 0.661 32.400 31.700 0.065 0.000 1.127 24 R N 0.515 121.093 120.500 0.130 0.000 2.641 24 R HA 0.194 4.545 4.340 0.019 0.000 0.269 24 R C 0.605 176.969 176.300 0.108 0.000 1.074 24 R CA -0.345 55.841 56.100 0.143 0.000 1.133 24 R CB 0.282 30.804 30.300 0.369 0.000 1.029 24 R HN 0.523 nan 8.270 nan 0.000 0.488 25 K N 2.213 122.569 120.400 -0.074 0.000 2.368 25 K HA 0.001 4.332 4.320 0.019 0.000 0.282 25 K C 1.187 177.604 176.600 -0.305 0.000 1.035 25 K CA -0.158 56.014 56.287 -0.193 0.000 0.973 25 K CB 0.363 32.649 32.500 -0.357 0.000 0.957 25 K HN 0.435 nan 8.250 nan 0.000 0.474 26 F N 2.232 122.101 119.950 -0.135 0.000 2.154 26 F HA -0.261 4.277 4.527 0.018 0.000 0.301 26 F C 1.919 177.347 175.800 -0.619 0.000 1.087 26 F CA 1.571 59.444 58.000 -0.212 0.000 1.274 26 F CB -1.736 37.126 39.000 -0.230 0.000 1.009 26 F HN 0.635 nan 8.300 nan 0.000 0.485 27 T N -1.460 112.259 114.554 -1.393 0.000 2.778 27 T HA -0.239 4.122 4.350 0.019 0.000 0.269 27 T C 1.421 175.742 174.700 -0.632 0.000 1.050 27 T CA 1.626 63.084 62.100 -1.071 0.000 1.137 27 T CB -0.874 67.523 68.868 -0.785 0.000 0.860 27 T HN 0.610 nan 8.240 nan 0.000 0.468 28 E N 0.651 120.413 120.200 -0.729 0.000 2.265 28 E HA -0.022 4.339 4.350 0.019 0.000 0.196 28 E C 0.969 177.172 176.600 -0.661 0.000 0.996 28 E CA 0.923 56.869 56.400 -0.756 0.000 0.832 28 E CB -0.306 28.730 29.700 -1.105 0.000 0.756 28 E HN 0.737 nan 8.360 nan 0.000 0.491 29 F N -0.694 119.235 119.950 -0.035 0.000 2.661 29 F HA 0.206 4.744 4.527 0.018 0.000 0.306 29 F C 0.397 176.404 175.800 0.344 0.000 1.094 29 F CA -0.831 57.257 58.000 0.146 0.000 1.254 29 F CB 0.373 39.435 39.000 0.104 0.000 1.040 29 F HN -0.172 nan 8.300 nan 0.000 0.562 30 F N 2.773 122.861 119.950 0.231 0.000 2.506 30 F HA 0.243 4.781 4.527 0.019 0.000 0.351 30 F C -1.979 173.698 175.800 -0.205 0.000 1.136 30 F CA -3.391 54.667 58.000 0.097 0.000 1.298 30 F CB -0.137 38.900 39.000 0.061 0.000 1.145 30 F HN -0.206 nan 8.300 nan 0.000 0.593 31 P HA 0.184 nan 4.420 nan 0.000 0.278 31 P C -2.093 175.064 177.300 -0.239 0.000 1.238 31 P CA -1.088 61.604 63.100 -0.679 0.000 0.794 31 P CB 0.610 32.131 31.700 -0.298 0.000 0.955 32 P HA -0.207 nan 4.420 nan 0.000 0.216 32 P C 1.513 178.790 177.300 -0.038 0.000 1.154 32 P CA 1.049 64.125 63.100 -0.040 0.000 0.865 32 P CB -0.099 31.603 31.700 0.004 0.000 0.789 33 V N -0.668 119.232 119.914 -0.024 0.000 2.490 33 V HA -0.201 3.930 4.120 0.019 0.000 0.250 33 V C 1.961 178.062 176.094 0.011 0.000 1.061 33 V CA 1.689 63.994 62.300 0.009 0.000 1.064 33 V CB -0.984 30.881 31.823 0.069 0.000 0.670 33 V HN -0.061 nan 8.190 nan 0.000 0.461 34 I N 0.699 121.247 120.570 -0.037 0.000 2.193 34 I HA -0.103 4.078 4.170 0.019 0.000 0.240 34 I C 2.845 178.778 176.117 -0.307 0.000 1.084 34 I CA 1.826 63.044 61.300 -0.137 0.000 1.365 34 I CB -1.999 35.769 38.000 -0.387 0.000 1.064 34 I HN 0.375 nan 8.210 nan 0.000 0.410 35 A N 0.989 123.660 122.820 -0.248 0.000 1.908 35 A HA -0.275 4.057 4.320 0.019 0.000 0.218 35 A C 2.481 180.020 177.584 -0.076 0.000 1.181 35 A CA 2.216 54.209 52.037 -0.074 0.000 0.627 35 A CB -0.662 18.408 19.000 0.117 0.000 0.818 35 A HN 0.430 nan 8.150 nan 0.000 0.445 36 K N -0.472 119.871 120.400 -0.095 0.000 2.057 36 K HA -0.127 4.204 4.320 0.019 0.000 0.206 36 K C 0.859 177.332 176.600 -0.211 0.000 1.050 36 K CA 1.741 57.958 56.287 -0.116 0.000 0.935 36 K CB -0.190 32.252 32.500 -0.098 0.000 0.715 36 K HN 0.576 nan 8.250 nan 0.000 0.439 37 N N 0.145 118.645 118.700 -0.334 0.000 2.230 37 N HA 0.150 4.901 4.740 0.019 0.000 0.202 37 N C -0.815 174.219 175.510 -0.794 0.000 1.119 37 N CA -0.197 52.467 53.050 -0.643 0.000 0.851 37 N CB 1.052 38.912 38.487 -1.044 0.000 0.990 37 N HN 0.168 nan 8.380 nan 0.000 0.497 38 A N 0.491 123.092 122.820 -0.366 0.000 2.548 38 A HA 0.437 4.768 4.320 0.019 0.000 0.247 38 A C 1.569 179.051 177.584 -0.169 0.000 1.067 38 A CA 0.705 52.654 52.037 -0.147 0.000 0.757 38 A CB -0.508 18.471 19.000 -0.035 0.000 0.996 38 A HN 0.450 nan 8.150 nan 0.000 0.504 39 G N 2.072 110.821 108.800 -0.086 0.000 2.176 39 G HA2 -0.230 3.742 3.960 0.019 0.000 0.253 39 G HA3 -0.230 3.742 3.960 0.019 0.000 0.253 39 G C 0.355 175.171 174.900 -0.140 0.000 0.979 39 G CA 0.427 45.501 45.100 -0.044 0.000 0.641 39 G HN 0.781 nan 8.290 nan 0.000 0.530 40 N N -0.151 118.317 118.700 -0.386 0.000 2.291 40 N HA 0.195 4.946 4.740 0.019 0.000 0.244 40 N C -0.090 175.188 175.510 -0.387 0.000 1.216 40 N CA -0.346 52.494 53.050 -0.349 0.000 0.879 40 N CB 0.191 38.458 38.487 -0.367 0.000 1.167 40 N HN 0.540 nan 8.380 nan 0.000 0.515 41 W N 0.705 121.987 121.300 -0.029 0.000 2.216 41 W HA 0.115 4.786 4.660 0.019 0.000 0.326 41 W C 1.523 178.045 176.519 0.005 0.000 1.319 41 W CA -0.609 56.721 57.345 -0.025 0.000 1.213 41 W CB 0.904 30.364 29.460 0.001 0.000 1.171 41 W HN -0.004 nan 8.180 nan 0.000 0.557 42 D N 0.919 121.460 120.400 0.235 0.000 2.290 42 D HA 0.008 4.659 4.640 0.019 0.000 0.224 42 D C -0.313 176.171 176.300 0.307 0.000 0.967 42 D CA 1.279 55.408 54.000 0.215 0.000 0.893 42 D CB 0.295 41.225 40.800 0.216 0.000 1.037 42 D HN 0.313 nan 8.370 nan 0.000 0.477 43 Y N -2.041 118.341 120.300 0.136 0.000 2.788 43 Y HA 0.539 5.101 4.550 0.019 0.000 0.335 43 Y C -1.156 174.740 175.900 -0.007 0.000 1.287 43 Y CA -1.374 56.762 58.100 0.060 0.000 1.068 43 Y CB 0.563 39.004 38.460 -0.032 0.000 1.340 43 Y HN 0.035 nan 8.280 nan 0.000 0.449 44 H N -1.257 117.766 119.070 -0.079 0.000 2.946 44 H HA 0.834 5.401 4.556 0.019 0.000 0.365 44 H C -1.793 173.465 175.328 -0.116 0.000 1.197 44 H CA -0.996 54.792 56.048 -0.434 0.000 1.131 44 H CB 2.798 32.009 29.762 -0.918 0.000 1.849 44 H HN 0.888 nan 8.280 nan 0.000 0.555 45 E N 1.542 121.612 120.200 -0.218 0.000 2.321 45 E HA 0.346 4.707 4.350 0.019 0.000 0.278 45 E C -1.306 175.268 176.600 -0.045 0.000 0.902 45 E CA -0.874 55.442 56.400 -0.139 0.000 0.758 45 E CB 2.184 31.868 29.700 -0.026 0.000 1.213 45 E HN 0.642 nan 8.360 nan 0.000 0.426 46 I N 6.314 126.871 120.570 -0.023 0.000 2.291 46 I HA 0.099 4.280 4.170 0.019 0.000 0.292 46 I C 1.159 177.272 176.117 -0.006 0.000 1.064 46 I CA -0.115 61.186 61.300 0.002 0.000 1.269 46 I CB 0.670 38.670 38.000 0.001 0.000 1.418 46 I HN 0.620 nan 8.210 nan 0.000 0.485 47 L N 5.361 126.592 121.223 0.013 0.000 2.156 47 L HA 0.095 4.447 4.340 0.019 0.000 0.208 47 L C 0.612 177.480 176.870 -0.005 0.000 1.095 47 L CA 1.171 56.024 54.840 0.021 0.000 0.770 47 L CB -0.179 41.921 42.059 0.068 0.000 0.914 47 L HN 0.649 nan 8.230 nan 0.000 0.439 48 E N -2.205 117.982 120.200 -0.021 0.000 2.429 48 E HA 0.276 4.637 4.350 0.019 0.000 0.280 48 E C -2.634 173.922 176.600 -0.072 0.000 1.068 48 E CA -1.995 54.378 56.400 -0.045 0.000 0.837 48 E CB 1.561 31.236 29.700 -0.042 0.000 1.357 48 E HN -0.285 nan 8.360 nan 0.000 0.455 49 P HA 0.023 nan 4.420 nan 0.000 0.260 49 P C 0.442 177.640 177.300 -0.170 0.000 1.185 49 P CA 1.380 64.383 63.100 -0.161 0.000 0.763 49 P CB 0.090 31.679 31.700 -0.185 0.000 0.776 50 G N 2.944 111.631 108.800 -0.189 0.000 2.159 50 G HA2 -0.236 3.735 3.960 0.019 0.000 0.256 50 G HA3 -0.236 3.735 3.960 0.019 0.000 0.256 50 G C 0.028 174.889 174.900 -0.066 0.000 0.977 50 G CA -0.305 44.700 45.100 -0.158 0.000 0.652 50 G HN 0.512 nan 8.290 nan 0.000 0.531 51 I N 0.710 121.254 120.570 -0.043 0.000 2.478 51 I HA 0.550 4.731 4.170 0.019 0.000 0.287 51 I C 0.146 176.281 176.117 0.030 0.000 1.042 51 I CA -0.897 60.409 61.300 0.010 0.000 1.067 51 I CB 1.696 39.707 38.000 0.018 0.000 1.233 51 I HN -0.057 nan 8.210 nan 0.000 0.431 52 L N 6.252 127.507 121.223 0.052 0.000 2.301 52 L HA 0.766 5.117 4.340 0.019 0.000 0.264 52 L C -0.792 176.092 176.870 0.023 0.000 1.016 52 L CA -1.180 53.681 54.840 0.034 0.000 0.821 52 L CB 2.551 44.631 42.059 0.035 0.000 1.346 52 L HN 0.293 nan 8.230 nan 0.000 0.429 53 V N 0.174 120.023 119.914 -0.107 0.000 2.686 53 V HA 0.498 4.629 4.120 0.019 0.000 0.306 53 V C -1.544 174.311 176.094 -0.398 0.000 1.065 53 V CA -0.192 61.910 62.300 -0.330 0.000 0.894 53 V CB 2.016 33.576 31.823 -0.437 0.000 1.004 53 V HN 0.741 nan 8.190 nan 0.000 0.424 54 H N 3.628 122.428 119.070 -0.451 0.000 2.489 54 H HA 0.721 5.288 4.556 0.019 0.000 0.343 54 H C -0.653 174.484 175.328 -0.318 0.000 1.086 54 H CA -0.376 55.405 56.048 -0.445 0.000 1.198 54 H CB 2.134 31.413 29.762 -0.805 0.000 1.490 54 H HN 0.517 nan 8.280 nan 0.000 0.504 55 V N 2.765 122.522 119.914 -0.261 0.000 2.384 55 V HA 0.569 4.700 4.120 0.019 0.000 0.287 55 V C 0.387 176.515 176.094 0.056 0.000 1.020 55 V CA -0.872 61.297 62.300 -0.219 0.000 0.850 55 V CB 1.153 32.556 31.823 -0.700 0.000 0.987 55 V HN 0.979 nan 8.190 nan 0.000 0.436 56 A N 4.801 127.698 122.820 0.129 0.000 2.313 56 A HA 0.435 4.766 4.320 0.019 0.000 0.261 56 A C 1.353 178.892 177.584 -0.075 0.000 1.090 56 A CA -0.338 51.640 52.037 -0.099 0.000 0.807 56 A CB 0.283 19.018 19.000 -0.442 0.000 1.055 56 A HN 0.760 nan 8.150 nan 0.000 0.492 57 K N 0.685 121.027 120.400 -0.097 0.000 2.211 57 K HA -0.156 4.175 4.320 0.019 0.000 0.204 57 K C 0.900 177.475 176.600 -0.042 0.000 1.047 57 K CA 1.768 58.031 56.287 -0.040 0.000 0.935 57 K CB -0.252 32.215 32.500 -0.054 0.000 0.728 57 K HN 0.865 nan 8.250 nan 0.000 0.452 58 N N -0.777 117.875 118.700 -0.080 0.000 2.322 58 N HA 0.018 4.769 4.740 0.019 0.000 0.194 58 N C 1.026 176.515 175.510 -0.036 0.000 1.126 58 N CA 0.864 53.878 53.050 -0.059 0.000 0.845 58 N CB 0.492 38.929 38.487 -0.083 0.000 0.976 58 N HN 0.188 nan 8.380 nan 0.000 0.475 59 G N -0.550 108.235 108.800 -0.025 0.000 2.241 59 G HA2 -0.274 3.697 3.960 0.019 0.000 0.244 59 G HA3 -0.274 3.697 3.960 0.019 0.000 0.244 59 G C -0.480 174.417 174.900 -0.006 0.000 0.998 59 G CA 0.116 45.215 45.100 -0.002 0.000 0.621 59 G HN 0.457 nan 8.290 nan 0.000 0.519 60 D N 1.485 121.870 120.400 -0.025 0.000 2.449 60 D HA 0.496 5.147 4.640 0.019 0.000 0.236 60 D C 0.744 177.064 176.300 0.033 0.000 1.149 60 D CA 0.698 54.697 54.000 -0.002 0.000 0.878 60 D CB 0.606 41.383 40.800 -0.039 0.000 1.198 60 D HN 0.498 nan 8.370 nan 0.000 0.446 61 K N 0.124 120.547 120.400 0.037 0.000 2.385 61 K HA 0.694 5.025 4.320 0.019 0.000 0.248 61 K C -1.355 175.217 176.600 -0.047 0.000 0.955 61 K CA -1.100 55.148 56.287 -0.064 0.000 0.816 61 K CB 3.052 35.414 32.500 -0.231 0.000 1.250 61 K HN 0.133 nan 8.250 nan 0.000 0.434 62 V N 3.717 123.518 119.914 -0.189 0.000 2.569 62 V HA 0.483 4.614 4.120 0.019 0.000 0.301 62 V C -1.815 174.119 176.094 -0.267 0.000 1.044 62 V CA -0.651 61.588 62.300 -0.102 0.000 0.874 62 V CB 0.716 32.514 31.823 -0.042 0.000 1.002 62 V HN 0.578 nan 8.190 nan 0.000 0.424 63 F N 3.766 123.723 119.950 0.011 0.000 2.408 63 F HA 0.676 5.214 4.527 0.018 0.000 0.344 63 F C 0.802 176.603 175.800 0.002 0.000 1.112 63 F CA -0.318 57.685 58.000 0.005 0.000 1.096 63 F CB 2.098 41.100 39.000 0.004 0.000 1.129 63 F HN 0.354 nan 8.300 nan 0.000 0.486 64 T N 3.104 117.745 114.554 0.145 0.000 2.807 64 T HA 0.549 4.910 4.350 0.019 0.000 0.279 64 T C -0.752 173.996 174.700 0.081 0.000 0.993 64 T CA -0.602 61.546 62.100 0.080 0.000 0.970 64 T CB 1.574 70.444 68.868 0.003 0.000 0.950 64 T HN 0.248 nan 8.240 nan 0.000 0.441 65 V N 4.050 124.017 119.914 0.088 0.000 2.357 65 V HA 0.476 4.607 4.120 0.019 0.000 0.284 65 V C 0.253 176.393 176.094 0.078 0.000 1.018 65 V CA -0.865 61.484 62.300 0.082 0.000 0.841 65 V CB 1.375 33.256 31.823 0.097 0.000 0.991 65 V HN 0.680 nan 8.190 nan 0.000 0.437 66 R N 3.728 124.249 120.500 0.035 0.000 2.312 66 R HA 0.635 4.986 4.340 0.019 0.000 0.311 66 R C -1.212 175.158 176.300 0.117 0.000 1.004 66 R CA -0.228 55.888 56.100 0.027 0.000 0.902 66 R CB 0.953 31.244 30.300 -0.015 0.000 1.073 66 R HN 0.748 nan 8.270 nan 0.000 0.457 67 C N 3.144 122.542 119.300 0.164 0.000 2.455 67 C HA 0.571 5.042 4.460 0.019 0.000 0.320 67 C C 0.756 175.929 174.990 0.304 0.000 1.226 67 C CA -0.848 58.354 59.018 0.307 0.000 1.569 67 C CB 1.382 29.378 27.740 0.425 0.000 2.200 67 C HN 0.997 nan 8.230 nan 0.000 0.491 68 G N 1.317 110.323 108.800 0.344 0.000 2.527 68 G HA2 0.589 4.560 3.960 0.019 0.000 0.248 68 G HA3 0.589 4.560 3.960 0.019 0.000 0.248 68 G C -0.446 174.501 174.900 0.079 0.000 1.231 68 G CA 0.269 45.418 45.100 0.081 0.000 0.838 68 G HN 1.332 nan 8.290 nan 0.000 0.570 69 A N -0.135 122.721 122.820 0.061 0.000 2.587 69 A HA 0.745 5.076 4.320 0.019 0.000 0.293 69 A C 0.630 178.256 177.584 0.070 0.000 1.087 69 A CA 0.132 52.224 52.037 0.092 0.000 0.692 69 A CB 1.222 20.337 19.000 0.192 0.000 1.291 69 A HN 1.756 nan 8.150 nan 0.000 0.407 70 A N 0.395 123.243 122.820 0.046 0.000 2.238 70 A HA 0.311 4.642 4.320 0.019 0.000 0.208 70 A C 1.723 179.382 177.584 0.124 0.000 1.177 70 A CA 1.248 53.317 52.037 0.052 0.000 0.804 70 A CB -0.449 18.537 19.000 -0.024 0.000 0.823 70 A HN 1.276 nan 8.150 nan 0.000 0.482 71 R N -2.691 117.884 120.500 0.125 0.000 1.384 71 R HA -0.240 4.111 4.340 0.019 0.000 0.053 71 R C 0.276 176.611 176.300 0.058 0.000 0.951 71 R CA 1.951 58.100 56.100 0.082 0.000 1.970 71 R CB -1.940 28.354 30.300 -0.009 0.000 0.294 71 R HN 0.764 nan 8.270 nan 0.000 0.723 72 L N 3.581 124.849 121.223 0.075 0.000 2.385 72 L HA 0.414 4.765 4.340 0.019 0.000 0.281 72 L C 0.492 177.385 176.870 0.038 0.000 1.106 72 L CA 0.495 55.363 54.840 0.046 0.000 0.856 72 L CB 0.153 42.245 42.059 0.056 0.000 1.186 72 L HN 0.328 nan 8.230 nan 0.000 0.453 73 M N 2.784 122.416 119.600 0.054 0.000 2.618 73 M HA 0.724 5.215 4.480 0.019 0.000 0.281 73 M C -0.400 175.959 176.300 0.098 0.000 1.267 73 M CA -0.675 54.676 55.300 0.086 0.000 0.845 73 M CB 1.866 34.587 32.600 0.201 0.000 1.732 73 M HN 0.468 nan 8.290 nan 0.000 0.461 74 S N -0.466 115.314 115.700 0.134 0.000 2.693 74 S HA 0.429 4.910 4.470 0.019 0.000 0.276 74 S C 0.977 175.666 174.600 0.148 0.000 1.192 74 S CA 0.105 58.379 58.200 0.122 0.000 0.994 74 S CB 1.121 64.393 63.200 0.120 0.000 1.012 74 S HN 0.881 nan 8.310 nan 0.000 0.550 75 T N -0.947 113.670 114.554 0.105 0.000 2.867 75 T HA -0.083 4.278 4.350 0.019 0.000 0.268 75 T C 1.862 176.634 174.700 0.120 0.000 1.057 75 T CA 1.389 63.545 62.100 0.093 0.000 1.136 75 T CB -1.033 67.871 68.868 0.060 0.000 0.874 75 T HN 0.482 nan 8.240 nan 0.000 0.466 76 S N 0.948 116.729 115.700 0.135 0.000 2.370 76 S HA -0.158 4.324 4.470 0.019 0.000 0.226 76 S C 1.895 176.618 174.600 0.205 0.000 1.033 76 S CA 1.587 59.877 58.200 0.151 0.000 1.011 76 S CB -0.577 62.715 63.200 0.153 0.000 0.852 76 S HN 0.780 nan 8.310 nan 0.000 0.457 77 H N 1.215 120.380 119.070 0.159 0.000 2.357 77 H HA 0.118 4.686 4.556 0.018 0.000 0.301 77 H C 1.851 177.324 175.328 0.242 0.000 1.082 77 H CA 1.505 57.670 56.048 0.194 0.000 1.342 77 H CB -0.388 29.482 29.762 0.180 0.000 1.389 77 H HN 0.337 nan 8.280 nan 0.000 0.511 78 I N 0.107 120.775 120.570 0.164 0.000 2.208 78 I HA -0.286 3.895 4.170 0.019 0.000 0.245 78 I C 2.418 178.602 176.117 0.111 0.000 1.097 78 I CA 1.447 62.834 61.300 0.144 0.000 1.363 78 I CB -0.277 37.807 38.000 0.141 0.000 1.051 78 I HN 0.256 nan 8.210 nan 0.000 0.413 79 R N 0.308 120.868 120.500 0.100 0.000 2.152 79 R HA -0.194 4.157 4.340 0.019 0.000 0.232 79 R C 2.135 178.484 176.300 0.081 0.000 1.117 79 R CA 1.200 57.349 56.100 0.082 0.000 0.981 79 R CB -0.277 30.067 30.300 0.073 0.000 0.870 79 R HN 0.459 nan 8.270 nan 0.000 0.451 80 E N 0.538 120.797 120.200 0.099 0.000 2.107 80 E HA -0.107 4.254 4.350 0.019 0.000 0.191 80 E C 1.933 178.585 176.600 0.087 0.000 0.982 80 E CA 0.799 57.267 56.400 0.113 0.000 0.809 80 E CB 0.061 29.884 29.700 0.204 0.000 0.756 80 E HN 0.356 nan 8.360 nan 0.000 0.459 81 A N 0.417 123.325 122.820 0.146 0.000 1.902 81 A HA -0.200 4.131 4.320 0.019 0.000 0.217 81 A C 2.416 180.108 177.584 0.180 0.000 1.181 81 A CA 1.376 53.528 52.037 0.193 0.000 0.623 81 A CB -0.885 18.281 19.000 0.276 0.000 0.818 81 A HN 0.484 nan 8.150 nan 0.000 0.443 82 C N -0.750 118.628 119.300 0.130 0.000 2.425 82 C HA -0.081 4.390 4.460 0.019 0.000 0.277 82 C C 2.648 177.668 174.990 0.049 0.000 1.280 82 C CA 1.161 60.237 59.018 0.096 0.000 1.744 82 C CB -1.162 26.620 27.740 0.069 0.000 1.989 82 C HN 0.787 nan 8.230 nan 0.000 0.491 83 E N 0.799 121.013 120.200 0.023 0.000 2.051 83 E HA -0.180 4.181 4.350 0.019 0.000 0.192 83 E C 1.946 178.514 176.600 -0.052 0.000 0.991 83 E CA 1.286 57.677 56.400 -0.015 0.000 0.799 83 E CB -0.136 29.558 29.700 -0.009 0.000 0.748 83 E HN 0.634 nan 8.360 nan 0.000 0.449 84 I N 1.001 121.516 120.570 -0.092 0.000 2.252 84 I HA -0.228 3.953 4.170 0.019 0.000 0.245 84 I C 2.659 178.734 176.117 -0.070 0.000 1.102 84 I CA 0.920 62.121 61.300 -0.165 0.000 1.385 84 I CB -0.382 37.274 38.000 -0.573 0.000 1.064 84 I HN 0.178 nan 8.210 nan 0.000 0.414 85 A N 1.020 123.861 122.820 0.035 0.000 1.908 85 A HA -0.245 4.086 4.320 0.019 0.000 0.218 85 A C 2.319 179.954 177.584 0.085 0.000 1.181 85 A CA 1.784 53.922 52.037 0.169 0.000 0.627 85 A CB -0.488 18.653 19.000 0.235 0.000 0.818 85 A HN 0.339 nan 8.150 nan 0.000 0.445 86 K N -0.654 119.757 120.400 0.019 0.000 2.148 86 K HA -0.117 4.214 4.320 0.019 0.000 0.204 86 K C 2.177 178.727 176.600 -0.084 0.000 1.050 86 K CA 1.449 57.722 56.287 -0.023 0.000 0.942 86 K CB -0.102 32.377 32.500 -0.034 0.000 0.724 86 K HN 0.515 nan 8.250 nan 0.000 0.446 87 K N -0.029 120.272 120.400 -0.164 0.000 2.103 87 K HA -0.065 4.266 4.320 0.019 0.000 0.204 87 K C 1.129 177.388 176.600 -0.567 0.000 1.052 87 K CA 1.266 57.300 56.287 -0.422 0.000 0.945 87 K CB 0.189 32.321 32.500 -0.614 0.000 0.722 87 K HN 0.035 nan 8.250 nan 0.000 0.443 88 F N -1.608 118.298 119.950 -0.074 0.000 2.752 88 F HA 0.154 4.692 4.527 0.018 0.000 0.310 88 F C 1.100 176.904 175.800 0.007 0.000 1.097 88 F CA -0.600 57.368 58.000 -0.054 0.000 1.238 88 F CB 0.822 39.757 39.000 -0.110 0.000 1.061 88 F HN -0.023 nan 8.300 nan 0.000 0.591 89 C N -0.080 119.347 119.300 0.211 0.000 2.994 89 C HA 0.311 4.782 4.460 0.019 0.000 0.284 89 C C 0.586 175.724 174.990 0.247 0.000 1.404 89 C CA -0.777 58.380 59.018 0.231 0.000 1.775 89 C CB -2.069 25.841 27.740 0.284 0.000 2.458 89 C HN 0.603 nan 8.230 nan 0.000 0.593 90 N N 0.993 119.788 118.700 0.160 0.000 2.725 90 N HA -0.168 4.584 4.740 0.019 0.000 0.249 90 N C 1.005 176.551 175.510 0.061 0.000 1.103 90 N CA 0.811 53.949 53.050 0.147 0.000 0.707 90 N CB -1.097 37.538 38.487 0.246 0.000 1.043 90 N HN 0.906 nan 8.380 nan 0.000 0.553 91 G N -1.695 107.117 108.800 0.020 0.000 2.162 91 G HA2 -0.340 3.631 3.960 0.019 0.000 0.260 91 G HA3 -0.340 3.631 3.960 0.019 0.000 0.260 91 G C -0.157 174.650 174.900 -0.155 0.000 0.976 91 G CA 0.725 45.776 45.100 -0.081 0.000 0.655 91 G HN 0.700 nan 8.290 nan 0.000 0.533 92 H N -0.470 118.692 119.070 0.153 0.000 2.502 92 H HA 0.850 5.417 4.556 0.018 0.000 0.338 92 H C 0.658 176.086 175.328 0.166 0.000 1.155 92 H CA 0.090 56.239 56.048 0.168 0.000 1.237 92 H CB 1.727 31.596 29.762 0.178 0.000 1.534 92 H HN 0.824 nan 8.280 nan 0.000 0.523 93 L N -0.805 120.565 121.223 0.244 0.000 3.075 93 L HA 0.648 5.000 4.340 0.019 0.000 0.274 93 L C -1.574 175.322 176.870 0.043 0.000 1.006 93 L CA -1.300 53.577 54.840 0.062 0.000 0.972 93 L CB 2.273 44.289 42.059 -0.071 0.000 1.515 93 L HN 0.830 nan 8.230 nan 0.000 0.402 94 R N -0.109 120.330 120.500 -0.102 0.000 2.752 94 R HA 0.758 5.109 4.340 0.019 0.000 0.271 94 R C -2.201 174.017 176.300 -0.136 0.000 1.026 94 R CA -0.767 55.347 56.100 0.022 0.000 0.901 94 R CB 1.586 31.928 30.300 0.071 0.000 1.243 94 R HN 0.480 nan 8.270 nan 0.000 0.463 95 F N 0.478 120.393 119.950 -0.057 0.000 2.522 95 F HA 0.463 5.001 4.527 0.019 0.000 0.324 95 F C 0.696 176.474 175.800 -0.038 0.000 1.077 95 F CA -0.337 57.632 58.000 -0.052 0.000 0.944 95 F CB 2.495 41.471 39.000 -0.039 0.000 1.175 95 F HN 0.750 nan 8.300 nan 0.000 0.468 96 T N -3.053 111.570 114.554 0.115 0.000 2.862 96 T HA 0.233 4.594 4.350 0.019 0.000 0.276 96 T C 1.117 175.857 174.700 0.066 0.000 0.974 96 T CA 0.008 62.143 62.100 0.058 0.000 0.966 96 T CB 1.092 69.973 68.868 0.022 0.000 1.072 96 T HN 0.695 nan 8.240 nan 0.000 0.538 97 T N -1.833 112.738 114.554 0.028 0.000 3.163 97 T HA 0.111 4.473 4.350 0.019 0.000 0.260 97 T C 1.225 175.935 174.700 0.016 0.000 1.156 97 T CA 0.205 62.314 62.100 0.015 0.000 1.072 97 T CB -0.310 68.555 68.868 -0.004 0.000 0.937 97 T HN 0.666 nan 8.240 nan 0.000 0.528 98 R N 0.877 121.397 120.500 0.034 0.000 2.596 98 R HA 0.258 4.609 4.340 0.019 0.000 0.369 98 R C -0.165 176.171 176.300 0.060 0.000 1.042 98 R CA -0.359 55.764 56.100 0.038 0.000 1.120 98 R CB 0.296 30.624 30.300 0.048 0.000 1.353 98 R HN 0.232 nan 8.270 nan 0.000 0.564 99 N N 1.411 120.160 118.700 0.082 0.000 2.754 99 N HA -0.166 4.585 4.740 0.019 0.000 0.248 99 N C -0.970 174.644 175.510 0.173 0.000 1.093 99 N CA 0.820 53.957 53.050 0.145 0.000 0.699 99 N CB -1.139 37.394 38.487 0.077 0.000 1.016 99 N HN 0.318 nan 8.380 nan 0.000 0.552 100 N N 0.484 119.257 118.700 0.121 0.000 2.477 100 N HA 0.554 5.305 4.740 0.019 0.000 0.284 100 N C 0.502 175.962 175.510 -0.083 0.000 1.182 100 N CA -0.300 52.797 53.050 0.077 0.000 0.949 100 N CB 1.224 39.775 38.487 0.107 0.000 1.204 100 N HN 0.126 nan 8.380 nan 0.000 0.526 101 I N 0.688 121.134 120.570 -0.206 0.000 2.460 101 I HA 0.272 4.453 4.170 0.019 0.000 0.298 101 I C 0.051 175.880 176.117 -0.480 0.000 0.989 101 I CA -0.440 60.500 61.300 -0.600 0.000 1.173 101 I CB 1.339 38.937 38.000 -0.671 0.000 1.338 101 I HN 0.202 nan 8.210 nan 0.000 0.456 102 E N 5.382 125.237 120.200 -0.576 0.000 2.224 102 E HA 0.460 4.821 4.350 0.019 0.000 0.265 102 E C -1.540 174.772 176.600 -0.479 0.000 0.878 102 E CA -0.562 55.608 56.400 -0.383 0.000 0.759 102 E CB 2.239 31.827 29.700 -0.186 0.000 1.164 102 E HN 0.292 nan 8.360 nan 0.000 0.414 103 F N 2.422 122.339 119.950 -0.055 0.000 2.443 103 F HA 0.484 5.022 4.527 0.019 0.000 0.335 103 F C 0.261 176.063 175.800 0.003 0.000 1.104 103 F CA -0.730 57.252 58.000 -0.030 0.000 1.013 103 F CB 1.179 40.139 39.000 -0.067 0.000 1.136 103 F HN 0.174 nan 8.300 nan 0.000 0.470 104 M N 4.342 124.069 119.600 0.212 0.000 2.393 104 M HA 0.690 5.182 4.480 0.019 0.000 0.316 104 M C -1.026 175.380 176.300 0.178 0.000 1.087 104 M CA -0.967 54.425 55.300 0.153 0.000 0.937 104 M CB 2.386 35.036 32.600 0.083 0.000 1.668 104 M HN 0.425 nan 8.290 nan 0.000 0.438 105 V N -0.951 119.076 119.914 0.187 0.000 3.078 105 V HA 0.669 4.800 4.120 0.019 0.000 0.311 105 V C -0.703 175.545 176.094 0.256 0.000 1.138 105 V CA -0.730 61.683 62.300 0.188 0.000 1.007 105 V CB 2.070 33.975 31.823 0.137 0.000 1.045 105 V HN 0.937 nan 8.190 nan 0.000 0.432 106 D N 0.523 121.053 120.400 0.218 0.000 2.363 106 D HA 0.174 4.826 4.640 0.019 0.000 0.214 106 D C 0.101 176.586 176.300 0.308 0.000 1.093 106 D CA 0.449 54.601 54.000 0.254 0.000 0.837 106 D CB -0.422 40.470 40.800 0.154 0.000 0.948 106 D HN 0.920 nan 8.370 nan 0.000 0.507 107 N N -1.757 117.071 118.700 0.212 0.000 2.331 107 N HA 0.170 4.921 4.740 0.019 0.000 0.280 107 N C 0.259 175.611 175.510 -0.264 0.000 1.155 107 N CA -0.793 52.301 53.050 0.074 0.000 0.822 107 N CB 1.853 40.373 38.487 0.056 0.000 1.619 107 N HN -0.254 nan 8.380 nan 0.000 0.476 108 E N 0.380 120.339 120.200 -0.403 0.000 2.070 108 E HA -0.241 4.120 4.350 0.019 0.000 0.197 108 E C 0.972 177.394 176.600 -0.296 0.000 1.004 108 E CA 1.792 57.874 56.400 -0.530 0.000 0.805 108 E CB 0.036 29.558 29.700 -0.296 0.000 0.744 108 E HN 0.636 nan 8.360 nan 0.000 0.451 109 E N -0.391 119.715 120.200 -0.155 0.000 2.077 109 E HA -0.143 4.218 4.350 0.019 0.000 0.193 109 E C 2.250 178.805 176.600 -0.075 0.000 0.989 109 E CA 1.669 58.014 56.400 -0.092 0.000 0.800 109 E CB -0.680 28.995 29.700 -0.042 0.000 0.746 109 E HN 0.325 nan 8.360 nan 0.000 0.452 110 T N 2.155 116.677 114.554 -0.053 0.000 2.746 110 T HA -0.151 4.210 4.350 0.019 0.000 0.267 110 T C 1.926 176.575 174.700 -0.084 0.000 1.039 110 T CA 1.040 63.147 62.100 0.013 0.000 1.142 110 T CB -0.326 68.582 68.868 0.067 0.000 0.866 110 T HN 0.049 nan 8.240 nan 0.000 0.444 111 L N 1.382 122.497 121.223 -0.179 0.000 2.013 111 L HA -0.115 4.236 4.340 0.019 0.000 0.212 111 L C 2.198 178.931 176.870 -0.229 0.000 1.073 111 L CA 1.873 56.573 54.840 -0.234 0.000 0.753 111 L CB -0.514 41.316 42.059 -0.381 0.000 0.890 111 L HN 0.102 nan 8.230 nan 0.000 0.432 112 K N -0.580 119.703 120.400 -0.194 0.000 2.032 112 K HA -0.152 4.180 4.320 0.019 0.000 0.209 112 K C 2.098 178.601 176.600 -0.162 0.000 1.048 112 K CA 1.476 57.671 56.287 -0.153 0.000 0.927 112 K CB -0.481 31.953 32.500 -0.111 0.000 0.712 112 K HN 0.521 nan 8.250 nan 0.000 0.441 113 A N 1.553 124.291 122.820 -0.138 0.000 1.877 113 A HA -0.173 4.158 4.320 0.019 0.000 0.216 113 A C 2.124 179.419 177.584 -0.481 0.000 1.186 113 A CA 1.307 53.280 52.037 -0.107 0.000 0.620 113 A CB -0.609 18.480 19.000 0.149 0.000 0.822 113 A HN 0.267 nan 8.150 nan 0.000 0.443 114 L N 0.134 120.846 121.223 -0.852 0.000 1.989 114 L HA -0.138 4.213 4.340 0.019 0.000 0.211 114 L C 2.365 178.811 176.870 -0.707 0.000 1.071 114 L CA 2.277 56.298 54.840 -1.365 0.000 0.749 114 L CB -0.857 40.668 42.059 -0.891 0.000 0.890 114 L HN 0.147 nan 8.230 nan 0.000 0.431 115 V N 0.433 120.105 119.914 -0.404 0.000 2.287 115 V HA -0.337 3.795 4.120 0.019 0.000 0.248 115 V C 2.875 178.861 176.094 -0.179 0.000 1.053 115 V CA 1.847 64.008 62.300 -0.232 0.000 1.027 115 V CB -1.508 30.222 31.823 -0.155 0.000 0.646 115 V HN 0.672 nan 8.190 nan 0.000 0.447 116 A N -0.128 122.591 122.820 -0.169 0.000 1.908 116 A HA -0.318 4.013 4.320 0.019 0.000 0.218 116 A C 2.096 179.632 177.584 -0.080 0.000 1.181 116 A CA 2.271 54.252 52.037 -0.093 0.000 0.627 116 A CB -0.691 18.269 19.000 -0.067 0.000 0.818 116 A HN 0.594 nan 8.150 nan 0.000 0.445 117 D N -0.183 120.128 120.400 -0.148 0.000 2.117 117 D HA -0.080 4.571 4.640 0.019 0.000 0.198 117 D C 1.854 178.104 176.300 -0.083 0.000 0.982 117 D CA 1.014 54.962 54.000 -0.086 0.000 0.828 117 D CB -0.263 40.499 40.800 -0.063 0.000 0.967 117 D HN 0.422 nan 8.370 nan 0.000 0.464 118 L N 0.082 121.209 121.223 -0.159 0.000 2.083 118 L HA -0.133 4.218 4.340 0.019 0.000 0.209 118 L C 2.395 179.320 176.870 0.091 0.000 1.083 118 L CA 1.103 55.900 54.840 -0.071 0.000 0.752 118 L CB -0.287 41.706 42.059 -0.111 0.000 0.899 118 L HN 0.004 nan 8.230 nan 0.000 0.433 119 K N -1.218 119.224 120.400 0.070 0.000 2.362 119 K HA -0.131 4.200 4.320 0.019 0.000 0.200 119 K C 1.890 178.611 176.600 0.201 0.000 1.046 119 K CA 1.282 57.661 56.287 0.153 0.000 0.952 119 K CB -0.144 32.413 32.500 0.096 0.000 0.753 119 K HN 0.130 nan 8.250 nan 0.000 0.466 120 T N 0.292 114.920 114.554 0.124 0.000 3.081 120 T HA 0.074 4.435 4.350 0.019 0.000 0.250 120 T C 0.119 174.874 174.700 0.091 0.000 1.100 120 T CA -0.098 62.061 62.100 0.098 0.000 1.038 120 T CB 0.170 69.073 68.868 0.059 0.000 0.962 120 T HN 0.051 nan 8.240 nan 0.000 0.516 121 R N 2.268 122.849 120.500 0.136 0.000 2.196 121 R HA 0.472 4.823 4.340 0.019 0.000 0.340 121 R C -0.399 175.931 176.300 0.050 0.000 1.043 121 R CA -0.014 56.155 56.100 0.115 0.000 0.883 121 R CB 0.863 31.306 30.300 0.239 0.000 1.078 121 R HN 0.225 nan 8.270 nan 0.000 0.462 122 K N 2.140 122.495 120.400 -0.076 0.000 2.480 122 K HA 0.380 4.712 4.320 0.019 0.000 0.258 122 K C -0.757 175.710 176.600 -0.222 0.000 0.990 122 K CA -0.825 55.357 56.287 -0.175 0.000 0.857 122 K CB 1.723 34.116 32.500 -0.180 0.000 1.384 122 K HN 0.154 nan 8.250 nan 0.000 0.446 123 F N 0.547 120.461 119.950 -0.059 0.000 2.378 123 F HA 0.170 4.708 4.527 0.019 0.000 0.319 123 F C 1.651 177.419 175.800 -0.054 0.000 1.155 123 F CA 0.042 58.015 58.000 -0.046 0.000 1.157 123 F CB 0.908 39.867 39.000 -0.067 0.000 1.252 123 F HN 0.748 nan 8.300 nan 0.000 0.550 124 A N 1.800 124.735 122.820 0.192 0.000 1.852 124 A HA -0.251 4.080 4.320 0.019 0.000 0.217 124 A C 2.301 179.913 177.584 0.047 0.000 1.215 124 A CA 2.498 54.585 52.037 0.083 0.000 0.641 124 A CB -1.593 17.448 19.000 0.068 0.000 0.838 124 A HN 0.928 nan 8.150 nan 0.000 0.450 125 A N -2.546 120.299 122.820 0.042 0.000 1.954 125 A HA 0.084 4.415 4.320 0.019 0.000 0.222 125 A C 2.346 179.917 177.584 -0.023 0.000 1.199 125 A CA 2.930 54.964 52.037 -0.005 0.000 0.657 125 A CB -0.993 17.984 19.000 -0.038 0.000 0.823 125 A HN 2.098 nan 8.150 nan 0.000 0.463 126 G N -2.864 105.930 108.800 -0.011 0.000 3.211 126 G HA2 0.022 3.993 3.960 0.019 0.000 0.202 126 G HA3 0.022 3.993 3.960 0.019 0.000 0.202 126 G C 0.550 175.345 174.900 -0.177 0.000 1.035 126 G CA 0.583 45.627 45.100 -0.094 0.000 0.846 126 G HN 1.554 nan 8.290 nan 0.000 0.464 127 S N 0.845 116.511 115.700 -0.057 0.000 2.572 127 S HA 0.620 5.101 4.470 0.019 0.000 0.279 127 S C 0.177 174.740 174.600 -0.061 0.000 1.341 127 S CA -0.425 57.735 58.200 -0.066 0.000 1.043 127 S CB 0.663 63.895 63.200 0.053 0.000 0.887 127 S HN 0.318 nan 8.310 nan 0.000 0.516 128 F N 1.637 121.591 119.950 0.006 0.000 2.518 128 F HA 0.241 4.779 4.527 0.018 0.000 0.359 128 F C 1.733 177.518 175.800 -0.026 0.000 1.118 128 F CA 0.028 58.038 58.000 0.017 0.000 1.287 128 F CB 0.663 39.714 39.000 0.085 0.000 1.132 128 F HN 0.702 nan 8.300 nan 0.000 0.587 129 K N 1.776 122.203 120.400 0.044 0.000 2.166 129 K HA 0.100 4.431 4.320 0.019 0.000 0.201 129 K C -0.204 176.150 176.600 -0.410 0.000 1.052 129 K CA 0.942 57.032 56.287 -0.328 0.000 0.969 129 K CB 0.194 32.425 32.500 -0.449 0.000 0.761 129 K HN 0.420 nan 8.250 nan 0.000 0.459 130 F N 1.657 121.749 119.950 0.236 0.000 2.593 130 F HA 0.224 4.762 4.527 0.019 0.000 0.336 130 F C -2.452 173.476 175.800 0.214 0.000 1.491 130 F CA -2.281 55.863 58.000 0.241 0.000 1.114 130 F CB 0.984 40.122 39.000 0.231 0.000 1.468 130 F HN -0.181 nan 8.300 nan 0.000 0.579 131 P HA 0.046 nan 4.420 nan 0.000 0.262 131 P C 0.057 177.567 177.300 0.350 0.000 1.199 131 P CA 0.437 63.680 63.100 0.238 0.000 0.763 131 P CB 1.103 32.981 31.700 0.298 0.000 0.790 132 I N 3.115 123.797 120.570 0.187 0.000 2.471 132 I HA 0.457 4.638 4.170 0.019 0.000 0.286 132 I C 1.381 177.474 176.117 -0.040 0.000 1.079 132 I CA 0.856 62.224 61.300 0.112 0.000 1.398 132 I CB 0.289 38.299 38.000 0.016 0.000 1.403 132 I HN 0.613 nan 8.210 nan 0.000 0.530 133 G N 3.079 111.720 108.800 -0.264 0.000 2.344 133 G HA2 0.420 4.391 3.960 0.019 0.000 0.282 133 G HA3 0.420 4.391 3.960 0.019 0.000 0.282 133 G C 0.151 174.400 174.900 -1.085 0.000 1.281 133 G CA 0.002 44.560 45.100 -0.905 0.000 0.877 133 G HN 0.992 nan 8.290 nan 0.000 0.494 134 G N -1.622 106.370 108.800 -1.347 0.000 2.157 134 G HA2 0.155 4.126 3.960 0.019 0.000 0.248 134 G HA3 0.155 4.126 3.960 0.019 0.000 0.248 134 G C 0.666 175.399 174.900 -0.278 0.000 0.979 134 G CA 1.472 46.198 45.100 -0.622 0.000 0.650 134 G HN 2.346 nan 8.290 nan 0.000 0.529 135 T N -1.722 112.667 114.554 -0.275 0.000 2.944 135 T HA 0.840 5.201 4.350 0.019 0.000 0.284 135 T C 1.485 176.111 174.700 -0.123 0.000 1.010 135 T CA 0.628 62.637 62.100 -0.151 0.000 1.025 135 T CB 2.022 70.819 68.868 -0.118 0.000 1.079 135 T HN 2.179 nan 8.240 nan 0.000 0.516 136 G N 0.898 109.656 108.800 -0.070 0.000 2.574 136 G HA2 0.062 4.033 3.960 0.019 0.000 0.282 136 G HA3 0.062 4.033 3.960 0.019 0.000 0.282 136 G C 0.440 175.308 174.900 -0.053 0.000 1.257 136 G CA 0.065 45.135 45.100 -0.050 0.000 0.956 136 G HN 1.927 nan 8.290 nan 0.000 0.560 137 A N 0.574 123.360 122.820 -0.057 0.000 2.981 137 A HA 0.645 4.976 4.320 0.019 0.000 0.280 137 A C 0.896 178.448 177.584 -0.054 0.000 1.743 137 A CA 1.425 53.433 52.037 -0.048 0.000 1.430 137 A CB -1.148 17.810 19.000 -0.070 0.000 1.085 137 A HN 2.284 nan 8.150 nan 0.000 0.597 138 S N 0.505 116.175 115.700 -0.050 0.000 2.840 138 S HA 0.753 5.234 4.470 0.019 0.000 0.307 138 S C -0.599 173.996 174.600 -0.007 0.000 1.180 138 S CA -0.756 57.411 58.200 -0.054 0.000 0.846 138 S CB 0.875 63.993 63.200 -0.137 0.000 1.233 138 S HN 0.328 nan 8.310 nan 0.000 0.548 139 I N 2.066 122.651 120.570 0.025 0.000 2.371 139 I HA 0.352 4.533 4.170 0.019 0.000 0.282 139 I C -0.100 176.125 176.117 0.179 0.000 1.031 139 I CA -0.245 61.104 61.300 0.081 0.000 1.180 139 I CB 1.471 39.524 38.000 0.088 0.000 1.336 139 I HN 0.640 nan 8.210 nan 0.000 0.467 140 S N 7.123 122.915 115.700 0.153 0.000 2.835 140 S HA 0.256 4.738 4.470 0.019 0.000 0.286 140 S C 0.111 174.848 174.600 0.228 0.000 1.194 140 S CA -0.162 58.196 58.200 0.264 0.000 1.031 140 S CB -0.485 62.788 63.200 0.121 0.000 1.216 140 S HN 0.758 nan 8.310 nan 0.000 0.502 141 N N 2.191 121.022 118.700 0.219 0.000 6.799 141 N HA -0.199 4.552 4.740 0.019 0.000 0.418 141 N C -1.229 174.333 175.510 0.087 0.000 0.942 141 N CA 1.154 54.261 53.050 0.096 0.000 1.476 141 N CB -0.685 37.867 38.487 0.109 0.000 0.802 141 N HN 0.676 nan 8.380 nan 0.000 0.350 142 I N 1.043 121.669 120.570 0.094 0.000 2.500 142 I HA 0.199 4.380 4.170 0.019 0.000 0.286 142 I C -0.084 176.124 176.117 0.151 0.000 1.063 142 I CA -0.925 60.433 61.300 0.096 0.000 1.062 142 I CB 1.898 39.933 38.000 0.058 0.000 1.223 142 I HN 0.231 nan 8.210 nan 0.000 0.435 143 V N 6.623 126.581 119.914 0.074 0.000 2.529 143 V HA 0.102 4.233 4.120 0.019 0.000 0.292 143 V C -0.047 176.082 176.094 0.057 0.000 1.028 143 V CA 0.395 62.703 62.300 0.013 0.000 1.074 143 V CB -0.263 31.560 31.823 -0.001 0.000 0.958 143 V HN 0.890 nan 8.190 nan 0.000 0.481 144 H N 1.462 120.509 119.070 -0.038 0.000 2.942 144 H HA 0.842 5.409 4.556 0.018 0.000 0.316 144 H C -0.105 175.190 175.328 -0.056 0.000 1.323 144 H CA -0.352 55.660 56.048 -0.061 0.000 1.144 144 H CB 1.328 31.036 29.762 -0.090 0.000 1.866 144 H HN 0.511 nan 8.280 nan 0.000 0.545 145 T N -2.376 112.243 114.554 0.107 0.000 2.797 145 T HA 0.189 4.550 4.350 0.019 0.000 0.267 145 T C 0.767 175.513 174.700 0.078 0.000 0.986 145 T CA -0.795 61.327 62.100 0.036 0.000 0.999 145 T CB 0.694 69.563 68.868 0.002 0.000 1.508 145 T HN 0.577 nan 8.240 nan 0.000 0.595 146 Q N 0.155 119.985 119.800 0.049 0.000 2.123 146 Q HA 0.222 4.573 4.340 0.019 0.000 0.196 146 Q C 1.644 177.683 176.000 0.065 0.000 0.958 146 Q CA 1.429 57.283 55.803 0.087 0.000 0.841 146 Q CB -1.187 27.642 28.738 0.150 0.000 0.915 146 Q HN 1.063 nan 8.270 nan 0.000 0.455 147 G N 0.619 109.413 108.800 -0.009 0.000 2.566 147 G HA2 -0.285 3.686 3.960 0.019 0.000 0.280 147 G HA3 -0.285 3.686 3.960 0.019 0.000 0.280 147 G C 0.200 175.137 174.900 0.062 0.000 1.225 147 G CA 0.202 45.218 45.100 -0.140 0.000 0.966 147 G HN 0.385 nan 8.290 nan 0.000 0.560 148 W N 0.206 121.551 121.300 0.074 0.000 3.077 148 W HA 0.302 4.972 4.660 0.017 0.000 0.245 148 W C 2.300 178.872 176.519 0.087 0.000 1.316 148 W CA 0.478 57.872 57.345 0.082 0.000 1.537 148 W CB -1.313 28.199 29.460 0.086 0.000 1.131 148 W HN 0.289 nan 8.180 nan 0.000 0.695 149 V N -0.780 119.300 119.914 0.277 0.000 2.719 149 V HA -0.205 3.926 4.120 0.019 0.000 0.252 149 V C 1.174 177.448 176.094 0.300 0.000 1.065 149 V CA 1.903 64.345 62.300 0.236 0.000 1.086 149 V CB -0.479 31.450 31.823 0.177 0.000 0.700 149 V HN 0.171 nan 8.190 nan 0.000 0.467 150 Y N -2.517 117.861 120.300 0.130 0.000 2.551 150 Y HA 0.321 4.883 4.550 0.019 0.000 0.297 150 Y C 0.904 176.890 175.900 0.143 0.000 0.968 150 Y CA -0.575 57.594 58.100 0.115 0.000 1.039 150 Y CB 0.399 38.906 38.460 0.079 0.000 1.418 150 Y HN 0.162 nan 8.280 nan 0.000 0.589 151 C N 2.584 122.046 119.300 0.269 0.000 2.443 151 C HA 0.273 4.745 4.460 0.019 0.000 0.369 151 C C 1.856 176.991 174.990 0.241 0.000 1.241 151 C CA 0.385 59.552 59.018 0.247 0.000 2.413 151 C CB 0.281 28.133 27.740 0.187 0.000 2.451 151 C HN 0.668 nan 8.230 nan 0.000 0.595 152 H N 0.997 120.137 119.070 0.116 0.000 2.648 152 H HA 0.083 4.649 4.556 0.017 0.000 0.265 152 H C 1.219 176.709 175.328 0.270 0.000 0.961 152 H CA 1.188 57.330 56.048 0.158 0.000 1.185 152 H CB -0.793 29.025 29.762 0.094 0.000 1.449 152 H HN 0.695 nan 8.280 nan 0.000 0.523 153 T N -0.941 113.473 114.554 -0.234 0.000 3.145 153 T HA 0.260 4.621 4.350 0.019 0.000 0.255 153 T C -2.055 172.729 174.700 0.139 0.000 1.039 153 T CA -1.156 60.932 62.100 -0.020 0.000 0.928 153 T CB -0.138 68.639 68.868 -0.152 0.000 1.029 153 T HN 0.215 nan 8.240 nan 0.000 0.554 154 P HA 0.405 nan 4.420 nan 0.000 0.272 154 P C 0.259 177.698 177.300 0.233 0.000 1.230 154 P CA -0.144 63.042 63.100 0.144 0.000 0.788 154 P CB 1.120 32.886 31.700 0.110 0.000 0.949 155 A N -0.029 122.812 122.820 0.035 0.000 2.469 155 A HA 0.366 4.697 4.320 0.019 0.000 0.245 155 A C 0.755 178.373 177.584 0.056 0.000 1.221 155 A CA 0.470 52.480 52.037 -0.045 0.000 0.946 155 A CB 0.121 18.808 19.000 -0.522 0.000 1.049 155 A HN 0.639 nan 8.150 nan 0.000 0.529 156 T N -1.694 112.792 114.554 -0.114 0.000 2.677 156 T HA 0.407 4.768 4.350 0.019 0.000 0.305 156 T C -2.141 171.912 174.700 -1.080 0.000 1.569 156 T CA -0.337 61.514 62.100 -0.413 0.000 0.984 156 T CB 1.389 70.079 68.868 -0.297 0.000 1.629 156 T HN 0.122 nan 8.240 nan 0.000 0.494 157 D N -0.633 118.953 120.400 -1.356 0.000 2.388 157 D HA 0.799 5.450 4.640 0.019 0.000 0.254 157 D C 0.606 176.475 176.300 -0.718 0.000 1.111 157 D CA 0.314 53.613 54.000 -1.167 0.000 0.993 157 D CB 1.594 41.848 40.800 -0.910 0.000 1.118 157 D HN 0.625 nan 8.370 nan 0.000 0.502 158 A N 0.024 122.560 122.820 -0.474 0.000 2.016 158 A HA 0.109 4.440 4.320 0.019 0.000 0.202 158 A C 1.973 179.290 177.584 -0.444 0.000 1.632 158 A CA 0.425 52.237 52.037 -0.374 0.000 0.891 158 A CB -0.468 18.448 19.000 -0.141 0.000 1.103 158 A HN 0.451 nan 8.150 nan 0.000 0.547 159 S N 0.630 116.141 115.700 -0.315 0.000 2.368 159 S HA -0.071 4.410 4.470 0.019 0.000 0.225 159 S C 2.019 176.451 174.600 -0.281 0.000 1.030 159 S CA 1.394 59.407 58.200 -0.312 0.000 0.999 159 S CB -0.653 62.477 63.200 -0.117 0.000 0.844 159 S HN 0.745 nan 8.310 nan 0.000 0.459 160 G N 2.615 111.273 108.800 -0.236 0.000 2.480 160 G HA2 -0.153 3.818 3.960 0.019 0.000 0.216 160 G HA3 -0.153 3.818 3.960 0.019 0.000 0.216 160 G C -0.844 173.882 174.900 -0.289 0.000 1.200 160 G CA 0.863 45.878 45.100 -0.141 0.000 0.782 160 G HN 0.412 nan 8.290 nan 0.000 0.554 161 P HA -0.047 nan 4.420 nan 0.000 0.215 161 P C 2.181 179.263 177.300 -0.364 0.000 1.153 161 P CA 0.802 63.499 63.100 -0.671 0.000 0.853 161 P CB -0.109 30.993 31.700 -0.998 0.000 0.788 162 V N 0.324 120.002 119.914 -0.392 0.000 2.332 162 V HA -0.279 3.853 4.120 0.019 0.000 0.248 162 V C 2.513 178.487 176.094 -0.200 0.000 1.055 162 V CA 2.132 64.240 62.300 -0.320 0.000 1.038 162 V CB -0.967 30.530 31.823 -0.544 0.000 0.651 162 V HN 0.126 nan 8.190 nan 0.000 0.450 163 K N 1.304 121.593 120.400 -0.184 0.000 2.057 163 K HA -0.072 4.259 4.320 0.019 0.000 0.206 163 K C 2.022 178.591 176.600 -0.053 0.000 1.050 163 K CA 1.964 58.189 56.287 -0.102 0.000 0.935 163 K CB -0.814 31.633 32.500 -0.088 0.000 0.715 163 K HN 0.347 nan 8.250 nan 0.000 0.439 164 A N 0.266 123.064 122.820 -0.038 0.000 1.902 164 A HA -0.080 4.251 4.320 0.019 0.000 0.217 164 A C 2.369 179.958 177.584 0.010 0.000 1.181 164 A CA 1.858 53.904 52.037 0.015 0.000 0.623 164 A CB -0.772 18.278 19.000 0.082 0.000 0.818 164 A HN 0.136 nan 8.150 nan 0.000 0.443 165 V N -0.206 119.692 119.914 -0.025 0.000 2.358 165 V HA -0.237 3.894 4.120 0.019 0.000 0.246 165 V C 2.621 178.727 176.094 0.021 0.000 1.047 165 V CA 1.872 64.168 62.300 -0.007 0.000 1.035 165 V CB -0.601 31.197 31.823 -0.042 0.000 0.658 165 V HN 0.484 nan 8.190 nan 0.000 0.452 166 M N -0.544 119.061 119.600 0.009 0.000 2.296 166 M HA -0.115 4.376 4.480 0.019 0.000 0.265 166 M C 1.866 178.240 176.300 0.124 0.000 1.064 166 M CA 1.337 56.667 55.300 0.051 0.000 1.109 166 M CB -1.309 31.294 32.600 0.006 0.000 1.396 166 M HN 0.331 nan 8.290 nan 0.000 0.430 167 D N 0.760 121.205 120.400 0.074 0.000 2.097 167 D HA -0.179 4.472 4.640 0.019 0.000 0.195 167 D C 1.877 178.246 176.300 0.115 0.000 0.989 167 D CA 1.489 55.531 54.000 0.070 0.000 0.827 167 D CB -0.133 40.676 40.800 0.014 0.000 0.966 167 D HN 0.630 nan 8.370 nan 0.000 0.456 168 E N 0.078 120.333 120.200 0.091 0.000 2.358 168 E HA -0.060 4.301 4.350 0.019 0.000 0.195 168 E C 1.492 178.162 176.600 0.115 0.000 1.010 168 E CA 0.560 57.015 56.400 0.093 0.000 0.856 168 E CB -0.120 29.621 29.700 0.068 0.000 0.795 168 E HN 0.258 nan 8.360 nan 0.000 0.504 169 L N 0.092 121.394 121.223 0.132 0.000 2.857 169 L HA 0.236 4.587 4.340 0.019 0.000 0.249 169 L C 1.224 178.198 176.870 0.174 0.000 1.172 169 L CA -0.499 54.417 54.840 0.127 0.000 0.980 169 L CB -0.068 42.048 42.059 0.095 0.000 1.299 169 L HN 0.059 nan 8.230 nan 0.000 0.535 170 F N 1.949 121.941 119.950 0.069 0.000 2.120 170 F HA -0.269 4.269 4.527 0.018 0.000 0.300 170 F C 2.176 178.056 175.800 0.134 0.000 1.095 170 F CA 1.941 60.000 58.000 0.097 0.000 1.249 170 F CB 0.118 39.167 39.000 0.081 0.000 0.995 170 F HN 0.173 nan 8.300 nan 0.000 0.480 171 E N -0.590 119.701 120.200 0.152 0.000 2.204 171 E HA -0.226 4.135 4.350 0.019 0.000 0.195 171 E C 1.788 178.372 176.600 -0.026 0.000 0.990 171 E CA 1.269 57.698 56.400 0.049 0.000 0.821 171 E CB -0.170 29.584 29.700 0.090 0.000 0.750 171 E HN 0.427 nan 8.360 nan 0.000 0.477 172 E N -0.280 119.925 120.200 0.008 0.000 2.371 172 E HA -0.060 4.301 4.350 0.019 0.000 0.194 172 E C 1.241 177.829 176.600 -0.021 0.000 1.012 172 E CA 0.279 56.678 56.400 -0.002 0.000 0.860 172 E CB -0.045 29.678 29.700 0.038 0.000 0.811 172 E HN 0.233 nan 8.360 nan 0.000 0.502 173 F N 0.510 120.330 119.950 -0.218 0.000 2.219 173 F HA -0.059 4.479 4.527 0.019 0.000 0.294 173 F C 1.973 177.591 175.800 -0.303 0.000 1.086 173 F CA 1.571 59.416 58.000 -0.259 0.000 1.330 173 F CB -0.160 38.632 39.000 -0.347 0.000 1.047 173 F HN -0.005 nan 8.300 nan 0.000 0.495 174 T N -1.579 112.765 114.554 -0.351 0.000 3.219 174 T HA 0.258 4.619 4.350 0.019 0.000 0.249 174 T C 0.404 174.953 174.700 -0.252 0.000 1.099 174 T CA 0.268 62.147 62.100 -0.367 0.000 0.988 174 T CB -0.917 67.752 68.868 -0.332 0.000 0.999 174 T HN 0.287 nan 8.240 nan 0.000 0.550 175 S N 0.228 115.799 115.700 -0.216 0.000 2.651 175 S HA 0.718 5.199 4.470 0.019 0.000 0.279 175 S C -0.722 173.793 174.600 -0.143 0.000 1.148 175 S CA -1.174 56.936 58.200 -0.149 0.000 0.837 175 S CB 1.602 64.742 63.200 -0.100 0.000 1.138 175 S HN 0.219 nan 8.310 nan 0.000 0.478 176 M N 1.666 121.197 119.600 -0.115 0.000 2.746 176 M HA 0.401 4.893 4.480 0.019 0.000 0.209 176 M C 0.652 176.895 176.300 -0.095 0.000 1.077 176 M CA -0.139 55.098 55.300 -0.105 0.000 0.695 176 M CB 0.790 33.328 32.600 -0.102 0.000 1.416 176 M HN 0.828 nan 8.290 nan 0.000 0.459 177 R N 0.490 120.937 120.500 -0.090 0.000 2.397 177 R HA 0.365 4.716 4.340 0.019 0.000 0.241 177 R C 0.004 176.236 176.300 -0.113 0.000 0.914 177 R CA 0.016 56.059 56.100 -0.095 0.000 1.071 177 R CB 0.659 30.911 30.300 -0.081 0.000 1.116 177 R HN 0.465 nan 8.270 nan 0.000 0.524 178 L N 0.834 121.998 121.223 -0.097 0.000 2.456 178 L HA 0.268 4.619 4.340 0.019 0.000 0.257 178 L C -1.494 175.288 176.870 -0.147 0.000 1.162 178 L CA -1.939 52.837 54.840 -0.106 0.000 0.808 178 L CB 0.700 42.759 42.059 -0.000 0.000 1.136 178 L HN -0.095 nan 8.230 nan 0.000 0.466 179 P HA -0.005 nan 4.420 nan 0.000 0.223 179 P C -0.370 176.869 177.300 -0.101 0.000 1.151 179 P CA 0.690 63.663 63.100 -0.212 0.000 0.787 179 P CB 0.379 31.889 31.700 -0.316 0.000 0.788 180 A N -1.462 121.369 122.820 0.019 0.000 2.483 180 A HA 0.465 4.796 4.320 0.019 0.000 0.294 180 A C -1.032 176.599 177.584 0.078 0.000 1.077 180 A CA -0.879 51.192 52.037 0.056 0.000 0.633 180 A CB -0.170 18.900 19.000 0.117 0.000 1.318 180 A HN 0.038 nan 8.150 nan 0.000 0.455 181 I N -0.817 119.783 120.570 0.049 0.000 2.752 181 I HA 0.525 4.706 4.170 0.019 0.000 0.287 181 I C -0.588 175.546 176.117 0.028 0.000 1.188 181 I CA -0.305 61.013 61.300 0.031 0.000 1.427 181 I CB 0.522 38.529 38.000 0.013 0.000 1.365 181 I HN 0.201 nan 8.210 nan 0.000 0.585 182 V N 6.442 126.368 119.914 0.021 0.000 2.326 182 V HA 0.408 4.539 4.120 0.019 0.000 0.281 182 V C 0.045 176.136 176.094 -0.006 0.000 1.015 182 V CA -0.648 61.642 62.300 -0.016 0.000 0.823 182 V CB 1.031 32.856 31.823 0.004 0.000 1.009 182 V HN 0.659 nan 8.190 nan 0.000 0.436 183 R N 3.657 124.145 120.500 -0.019 0.000 2.254 183 R HA 0.619 4.970 4.340 0.019 0.000 0.318 183 R C -0.673 175.623 176.300 -0.007 0.000 1.031 183 R CA -0.424 55.672 56.100 -0.007 0.000 0.905 183 R CB 1.591 31.881 30.300 -0.016 0.000 1.050 183 R HN 0.431 nan 8.270 nan 0.000 0.456 184 V N 1.733 121.652 119.914 0.008 0.000 2.628 184 V HA 0.575 4.706 4.120 0.019 0.000 0.306 184 V C -0.044 176.055 176.094 0.010 0.000 1.045 184 V CA -0.536 61.767 62.300 0.006 0.000 0.905 184 V CB 2.198 34.027 31.823 0.010 0.000 0.997 184 V HN 0.790 nan 8.190 nan 0.000 0.436 185 S N 3.745 119.446 115.700 0.002 0.000 2.556 185 S HA 0.767 5.248 4.470 0.019 0.000 0.271 185 S C -1.164 173.431 174.600 -0.008 0.000 1.135 185 S CA -0.537 57.669 58.200 0.010 0.000 0.858 185 S CB 2.084 65.291 63.200 0.013 0.000 1.114 185 S HN 0.727 nan 8.310 nan 0.000 0.468 186 L N 1.733 122.953 121.223 -0.005 0.000 2.401 186 L HA 0.943 5.294 4.340 0.019 0.000 0.266 186 L C -1.346 175.502 176.870 -0.036 0.000 0.991 186 L CA -0.526 54.283 54.840 -0.051 0.000 0.818 186 L CB 1.639 43.627 42.059 -0.118 0.000 1.321 186 L HN 0.853 nan 8.230 nan 0.000 0.413 187 A N 2.463 125.243 122.820 -0.066 0.000 2.374 187 A HA 0.471 4.802 4.320 0.019 0.000 0.305 187 A C 0.381 177.902 177.584 -0.106 0.000 1.053 187 A CA -0.503 51.499 52.037 -0.059 0.000 0.726 187 A CB 1.035 20.017 19.000 -0.031 0.000 1.229 187 A HN 0.997 nan 8.150 nan 0.000 0.431 188 C N 0.300 119.531 119.300 -0.115 0.000 2.539 188 C HA 0.425 4.896 4.460 0.019 0.000 0.271 188 C C 1.056 175.975 174.990 -0.118 0.000 1.412 188 C CA -0.327 58.595 59.018 -0.160 0.000 1.729 188 C CB -2.627 24.999 27.740 -0.191 0.000 1.739 188 C HN 1.200 nan 8.230 nan 0.000 0.570 189 C N -0.517 118.735 119.300 -0.080 0.000 3.321 189 C HA 0.682 5.153 4.460 0.019 0.000 0.329 189 C C 1.136 176.098 174.990 -0.048 0.000 1.394 189 C CA -0.532 58.449 59.018 -0.062 0.000 1.291 189 C CB -0.078 27.662 27.740 0.001 0.000 1.606 189 C HN 0.507 nan 8.230 nan 0.000 0.463 190 I N 0.317 120.866 120.570 -0.034 0.000 3.010 190 I HA 0.012 4.193 4.170 0.019 0.000 0.271 190 I C 1.562 177.649 176.117 -0.051 0.000 1.293 190 I CA 1.449 62.723 61.300 -0.044 0.000 1.452 190 I CB -1.400 36.575 38.000 -0.042 0.000 1.082 190 I HN 0.740 nan 8.210 nan 0.000 0.484 191 N N 1.072 119.752 118.700 -0.034 0.000 2.364 191 N HA -0.057 4.694 4.740 0.019 0.000 0.183 191 N C 0.391 175.869 175.510 -0.055 0.000 1.022 191 N CA 0.791 53.817 53.050 -0.040 0.000 0.883 191 N CB -0.226 38.247 38.487 -0.023 0.000 0.965 191 N HN 0.327 nan 8.380 nan 0.000 0.438 192 M N 0.636 120.209 119.600 -0.045 0.000 2.303 192 M HA -0.209 4.283 4.480 0.019 0.000 0.189 192 M C -0.732 175.560 176.300 -0.014 0.000 0.688 192 M CA -0.231 55.049 55.300 -0.032 0.000 0.479 192 M CB -1.706 30.867 32.600 -0.045 0.000 1.094 192 M HN 0.228 nan 8.290 nan 0.000 0.907 193 C N 0.838 120.133 119.300 -0.009 0.000 2.676 193 C HA 0.608 5.079 4.460 0.019 0.000 0.416 193 C C 1.612 176.617 174.990 0.026 0.000 1.299 193 C CA 0.761 59.781 59.018 0.003 0.000 2.048 193 C CB -0.026 27.713 27.740 -0.003 0.000 2.713 193 C HN 1.070 nan 8.230 nan 0.000 0.624 194 G N 1.598 110.422 108.800 0.041 0.000 2.513 194 G HA2 0.239 4.210 3.960 0.019 0.000 0.227 194 G HA3 0.239 4.210 3.960 0.019 0.000 0.227 194 G C -0.020 174.947 174.900 0.111 0.000 1.176 194 G CA 0.011 45.140 45.100 0.048 0.000 0.967 194 G HN 1.760 nan 8.290 nan 0.000 0.587 195 A N -1.081 121.787 122.820 0.079 0.000 2.610 195 A HA 0.697 5.028 4.320 0.019 0.000 0.290 195 A C 1.624 179.227 177.584 0.031 0.000 1.001 195 A CA 1.245 53.305 52.037 0.039 0.000 1.004 195 A CB 0.402 19.383 19.000 -0.033 0.000 1.220 195 A HN 1.508 nan 8.150 nan 0.000 0.507 196 V N 1.007 120.995 119.914 0.124 0.000 2.392 196 V HA -0.246 3.885 4.120 0.019 0.000 0.249 196 V C 2.525 178.692 176.094 0.122 0.000 1.059 196 V CA 2.253 64.609 62.300 0.093 0.000 1.051 196 V CB -0.906 30.964 31.823 0.078 0.000 0.658 196 V HN 0.935 nan 8.190 nan 0.000 0.455 197 H N -0.262 118.842 119.070 0.058 0.000 2.556 197 H HA -0.005 4.562 4.556 0.020 0.000 0.268 197 H C 1.389 176.832 175.328 0.192 0.000 0.996 197 H CA 1.085 57.208 56.048 0.125 0.000 1.157 197 H CB -0.696 29.149 29.762 0.138 0.000 1.355 197 H HN 0.663 nan 8.280 nan 0.000 0.597 198 C N -0.579 118.556 119.300 -0.275 0.000 3.245 198 C HA 0.685 5.156 4.460 0.019 0.000 0.254 198 C C -0.135 174.782 174.990 -0.121 0.000 1.931 198 C CA -0.702 58.180 59.018 -0.227 0.000 1.726 198 C CB -0.895 26.611 27.740 -0.391 0.000 3.348 198 C HN 0.259 nan 8.230 nan 0.000 0.458 199 S N 0.998 116.662 115.700 -0.060 0.000 2.621 199 S HA 0.380 4.862 4.470 0.019 0.000 0.302 199 S C 0.431 175.017 174.600 -0.022 0.000 1.093 199 S CA -0.409 57.768 58.200 -0.039 0.000 1.017 199 S CB 1.425 64.611 63.200 -0.024 0.000 1.077 199 S HN 0.432 nan 8.310 nan 0.000 0.517 200 D N 0.614 120.991 120.400 -0.037 0.000 2.144 200 D HA -0.024 4.627 4.640 0.019 0.000 0.199 200 D C 0.134 176.415 176.300 -0.031 0.000 0.984 200 D CA 1.424 55.389 54.000 -0.058 0.000 0.834 200 D CB 0.173 40.908 40.800 -0.109 0.000 0.955 200 D HN 0.359 nan 8.370 nan 0.000 0.465 201 I N 0.193 120.755 120.570 -0.013 0.000 2.478 201 I HA 0.343 4.524 4.170 0.019 0.000 0.287 201 I C -0.051 176.072 176.117 0.011 0.000 1.042 201 I CA -0.660 60.648 61.300 0.013 0.000 1.067 201 I CB 2.465 40.474 38.000 0.016 0.000 1.233 201 I HN -0.230 nan 8.210 nan 0.000 0.431 202 G N 6.590 115.402 108.800 0.019 0.000 2.513 202 G HA2 0.711 4.683 3.960 0.019 0.000 0.317 202 G HA3 0.711 4.683 3.960 0.019 0.000 0.317 202 G C -1.417 173.479 174.900 -0.007 0.000 1.277 202 G CA -0.382 44.724 45.100 0.011 0.000 0.955 202 G HN 0.224 nan 8.290 nan 0.000 0.484 203 L N 2.125 123.328 121.223 -0.034 0.000 2.325 203 L HA 0.620 4.971 4.340 0.019 0.000 0.281 203 L C -0.170 176.650 176.870 -0.083 0.000 1.004 203 L CA -1.216 53.581 54.840 -0.072 0.000 0.823 203 L CB 1.336 43.324 42.059 -0.118 0.000 1.236 203 L HN 0.322 nan 8.230 nan 0.000 0.415 204 V N 2.859 122.724 119.914 -0.082 0.000 2.588 204 V HA 0.851 4.982 4.120 0.019 0.000 0.304 204 V C 0.273 176.301 176.094 -0.111 0.000 1.042 204 V CA -0.436 61.813 62.300 -0.086 0.000 0.877 204 V CB 2.028 33.819 31.823 -0.053 0.000 0.996 204 V HN 0.808 nan 8.190 nan 0.000 0.425 205 G N 6.521 115.239 108.800 -0.136 0.000 2.403 205 G HA2 0.578 4.549 3.960 0.019 0.000 0.259 205 G HA3 0.578 4.549 3.960 0.019 0.000 0.259 205 G C -0.563 174.242 174.900 -0.160 0.000 1.244 205 G CA -0.073 44.932 45.100 -0.158 0.000 0.849 205 G HN 1.284 nan 8.290 nan 0.000 0.532 206 I N -0.880 119.605 120.570 -0.142 0.000 2.994 206 I HA 0.611 4.793 4.170 0.019 0.000 0.306 206 I C -1.002 175.047 176.117 -0.113 0.000 1.195 206 I CA -1.427 59.804 61.300 -0.114 0.000 1.001 206 I CB 2.225 40.255 38.000 0.050 0.000 1.244 206 I HN 0.477 nan 8.210 nan 0.000 0.437 207 H N 2.041 121.208 119.070 0.161 0.000 2.544 207 H HA 0.619 5.187 4.556 0.020 0.000 0.342 207 H C -0.321 175.023 175.328 0.027 0.000 1.185 207 H CA -0.831 55.286 56.048 0.116 0.000 1.264 207 H CB 1.751 31.579 29.762 0.109 0.000 1.607 207 H HN 0.453 nan 8.280 nan 0.000 0.550 208 R N 0.481 120.910 120.500 -0.119 0.000 2.572 208 R HA 0.227 4.579 4.340 0.019 0.000 0.370 208 R C -0.577 175.120 176.300 -1.006 0.000 1.005 208 R CA -0.075 55.646 56.100 -0.632 0.000 1.146 208 R CB 0.605 30.600 30.300 -0.508 0.000 1.390 208 R HN 0.457 nan 8.270 nan 0.000 0.553 209 K N 1.010 121.022 120.400 -0.646 0.000 2.482 209 K HA 0.385 4.716 4.320 0.019 0.000 0.251 209 K C -2.884 173.669 176.600 -0.079 0.000 0.936 209 K CA -2.052 53.996 56.287 -0.398 0.000 0.791 209 K CB 2.587 34.968 32.500 -0.198 0.000 1.213 209 K HN -0.243 nan 8.250 nan 0.000 0.428 210 P HA 0.040 nan 4.420 nan 0.000 0.270 210 P C -2.385 174.933 177.300 0.030 0.000 1.223 210 P CA -0.833 62.376 63.100 0.182 0.000 0.785 210 P CB -0.119 31.680 31.700 0.164 0.000 0.923 211 P HA 0.088 nan 4.420 nan 0.000 0.270 211 P C -0.512 176.756 177.300 -0.053 0.000 1.223 211 P CA 0.343 63.403 63.100 -0.067 0.000 0.785 211 P CB 0.510 32.176 31.700 -0.055 0.000 0.923 212 M N 1.385 120.936 119.600 -0.082 0.000 2.342 212 M HA 0.377 4.868 4.480 0.019 0.000 0.332 212 M C 0.314 176.574 176.300 -0.066 0.000 1.166 212 M CA -0.371 54.894 55.300 -0.058 0.000 1.086 212 M CB 0.698 33.260 32.600 -0.064 0.000 1.541 212 M HN 0.172 nan 8.290 nan 0.000 0.462 213 I N 1.204 121.731 120.570 -0.072 0.000 2.362 213 I HA 0.182 4.363 4.170 0.019 0.000 0.289 213 I C -0.609 175.397 176.117 -0.184 0.000 0.994 213 I CA -0.512 60.675 61.300 -0.189 0.000 1.158 213 I CB 1.526 39.307 38.000 -0.365 0.000 1.315 213 I HN 0.574 nan 8.210 nan 0.000 0.451 214 D N 4.742 125.052 120.400 -0.151 0.000 2.564 214 D HA 0.172 4.823 4.640 0.019 0.000 0.226 214 D C 1.098 177.355 176.300 -0.072 0.000 1.149 214 D CA -0.090 53.874 54.000 -0.061 0.000 0.994 214 D CB 0.231 41.022 40.800 -0.015 0.000 1.029 214 D HN 0.405 nan 8.370 nan 0.000 0.517 215 H N 1.042 120.120 119.070 0.015 0.000 2.390 215 H HA -0.184 4.377 4.556 0.008 0.000 0.298 215 H C 1.811 177.146 175.328 0.012 0.000 1.106 215 H CA 2.032 58.088 56.048 0.013 0.000 1.297 215 H CB 0.192 29.960 29.762 0.010 0.000 1.375 215 H HN 0.576 nan 8.280 nan 0.000 0.509 216 E N 0.179 120.455 120.200 0.128 0.000 2.160 216 E HA -0.174 4.187 4.350 0.019 0.000 0.195 216 E C 1.038 177.667 176.600 0.047 0.000 0.991 216 E CA 1.519 57.963 56.400 0.074 0.000 0.810 216 E CB 0.034 29.766 29.700 0.053 0.000 0.742 216 E HN 0.497 nan 8.360 nan 0.000 0.466 217 N N -0.041 118.681 118.700 0.035 0.000 2.210 217 N HA 0.102 4.853 4.740 0.019 0.000 0.203 217 N C 1.649 177.167 175.510 0.014 0.000 1.175 217 N CA -0.050 53.014 53.050 0.022 0.000 0.894 217 N CB 0.403 38.900 38.487 0.017 0.000 1.041 217 N HN 0.138 nan 8.380 nan 0.000 0.506 218 L N 1.758 122.985 121.223 0.006 0.000 1.976 218 L HA -0.236 4.115 4.340 0.019 0.000 0.223 218 L C 2.092 178.965 176.870 0.006 0.000 1.081 218 L CA 1.963 56.800 54.840 -0.006 0.000 0.784 218 L CB -0.319 41.715 42.059 -0.040 0.000 0.896 218 L HN 0.119 nan 8.230 nan 0.000 0.438 219 A N -1.421 121.409 122.820 0.017 0.000 2.225 219 A HA -0.143 4.188 4.320 0.019 0.000 0.215 219 A C 1.977 179.569 177.584 0.013 0.000 1.164 219 A CA 1.414 53.462 52.037 0.018 0.000 0.710 219 A CB -0.380 18.636 19.000 0.027 0.000 0.780 219 A HN 0.578 nan 8.150 nan 0.000 0.473 220 E N -0.342 119.866 120.200 0.012 0.000 2.127 220 E HA 0.084 4.445 4.350 0.019 0.000 0.191 220 E C 1.709 178.312 176.600 0.004 0.000 0.964 220 E CA 0.705 57.110 56.400 0.009 0.000 0.832 220 E CB -0.224 29.482 29.700 0.010 0.000 0.790 220 E HN 0.669 nan 8.360 nan 0.000 0.465 221 L N -0.201 121.024 121.223 0.003 0.000 2.529 221 L HA 0.161 4.512 4.340 0.019 0.000 0.223 221 L C 0.566 177.433 176.870 -0.006 0.000 1.113 221 L CA 0.005 54.843 54.840 -0.003 0.000 0.861 221 L CB 0.419 42.477 42.059 -0.001 0.000 1.012 221 L HN -0.055 nan 8.230 nan 0.000 0.461 222 c N -0.099 118.500 118.600 -0.001 0.000 2.561 222 c HA 0.309 4.890 4.570 0.019 0.000 0.319 222 c C 0.438 174.528 174.090 0.001 0.000 1.198 222 c CA -0.909 55.418 56.329 -0.002 0.000 1.665 222 c CB 1.652 44.163 42.510 0.000 0.000 2.258 222 c HN 0.265 nan 8.230 nan 0.000 0.493 223 E N 1.826 122.026 120.200 -0.001 0.000 1.932 223 E HA 0.167 4.528 4.350 0.019 0.000 0.259 223 E C 0.846 177.449 176.600 0.005 0.000 1.099 223 E CA -0.075 56.326 56.400 0.002 0.000 0.970 223 E CB 0.249 29.949 29.700 0.000 0.000 1.143 223 E HN 0.556 nan 8.360 nan 0.000 0.441 224 I N 2.286 122.861 120.570 0.008 0.000 2.161 224 I HA -0.329 3.852 4.170 0.019 0.000 0.246 224 I C -0.744 175.380 176.117 0.011 0.000 1.048 224 I CA 1.619 62.925 61.300 0.010 0.000 1.314 224 I CB -1.211 36.797 38.000 0.014 0.000 1.014 224 I HN 0.336 nan 8.210 nan 0.000 0.418 225 P HA -0.145 nan 4.420 nan 0.000 0.219 225 P C 1.839 179.146 177.300 0.011 0.000 1.146 225 P CA 1.321 64.428 63.100 0.011 0.000 0.808 225 P CB 0.009 31.714 31.700 0.009 0.000 0.779 226 L N -1.411 119.818 121.223 0.009 0.000 2.109 226 L HA -0.093 4.258 4.340 0.019 0.000 0.207 226 L C 2.418 179.295 176.870 0.011 0.000 1.086 226 L CA 1.397 56.242 54.840 0.008 0.000 0.760 226 L CB -1.083 40.979 42.059 0.004 0.000 0.910 226 L HN -0.037 nan 8.230 nan 0.000 0.437 227 A N -0.236 122.592 122.820 0.013 0.000 1.929 227 A HA -0.100 4.231 4.320 0.019 0.000 0.216 227 A C 2.324 179.920 177.584 0.019 0.000 1.176 227 A CA 1.347 53.394 52.037 0.017 0.000 0.628 227 A CB -0.647 18.363 19.000 0.017 0.000 0.816 227 A HN 0.165 nan 8.150 nan 0.000 0.444 228 V N -0.061 119.863 119.914 0.018 0.000 2.261 228 V HA -0.238 3.893 4.120 0.019 0.000 0.246 228 V C 2.986 179.092 176.094 0.020 0.000 1.047 228 V CA 1.992 64.304 62.300 0.019 0.000 1.015 228 V CB -1.208 30.625 31.823 0.017 0.000 0.642 228 V HN 0.579 nan 8.190 nan 0.000 0.446 229 A N -0.307 122.524 122.820 0.018 0.000 2.121 229 A HA 0.112 4.443 4.320 0.019 0.000 0.218 229 A C 2.188 179.785 177.584 0.022 0.000 1.154 229 A CA 1.424 53.473 52.037 0.019 0.000 0.679 229 A CB -0.499 18.511 19.000 0.016 0.000 0.795 229 A HN 0.576 nan 8.150 nan 0.000 0.458 230 A N -1.648 121.185 122.820 0.022 0.000 2.208 230 A HA 0.144 4.476 4.320 0.019 0.000 0.209 230 A C 1.108 178.707 177.584 0.026 0.000 1.161 230 A CA 0.621 52.672 52.037 0.022 0.000 0.782 230 A CB -0.882 18.130 19.000 0.021 0.000 0.816 230 A HN 0.601 nan 8.150 nan 0.000 0.477 231 C N 0.933 120.251 119.300 0.029 0.000 2.303 231 C HA 0.535 5.006 4.460 0.019 0.000 0.341 231 C C -0.984 174.037 174.990 0.052 0.000 1.244 231 C CA -1.666 57.370 59.018 0.031 0.000 1.765 231 C CB 0.232 27.988 27.740 0.027 0.000 2.379 231 C HN 0.397 nan 8.230 nan 0.000 0.530 232 P HA -0.053 nan 4.420 nan 0.000 0.220 232 P C 1.178 178.607 177.300 0.215 0.000 1.148 232 P CA 1.500 64.695 63.100 0.159 0.000 0.803 232 P CB 0.084 31.846 31.700 0.103 0.000 0.782 233 T N -4.592 110.042 114.554 0.133 0.000 3.176 233 T HA 0.568 4.929 4.350 0.019 0.000 0.263 233 T C 0.887 175.618 174.700 0.053 0.000 1.021 233 T CA 0.024 62.190 62.100 0.110 0.000 0.905 233 T CB -0.657 68.260 68.868 0.083 0.000 1.057 233 T HN 0.125 nan 8.240 nan 0.000 0.558 234 A N 0.374 123.221 122.820 0.045 0.000 2.745 234 A HA -0.055 4.276 4.320 0.019 0.000 0.296 234 A C 1.593 179.190 177.584 0.023 0.000 1.500 234 A CA 0.810 52.864 52.037 0.029 0.000 0.766 234 A CB -2.108 16.906 19.000 0.023 0.000 1.030 234 A HN 1.387 nan 8.150 nan 0.000 0.489 235 A N -1.187 121.646 122.820 0.020 0.000 2.238 235 A HA 0.497 4.828 4.320 0.019 0.000 0.210 235 A C 0.807 178.403 177.584 0.021 0.000 1.179 235 A CA 1.069 53.116 52.037 0.017 0.000 0.827 235 A CB 0.232 19.236 19.000 0.006 0.000 0.856 235 A HN 1.198 nan 8.150 nan 0.000 0.488 236 V N 1.838 121.765 119.914 0.022 0.000 2.394 236 V HA 0.408 4.539 4.120 0.019 0.000 0.282 236 V C -0.144 175.964 176.094 0.023 0.000 1.031 236 V CA -0.546 61.767 62.300 0.023 0.000 0.881 236 V CB 1.063 32.900 31.823 0.022 0.000 0.982 236 V HN 0.593 nan 8.190 nan 0.000 0.451 237 K N 4.702 125.118 120.400 0.026 0.000 2.469 237 K HA 0.746 5.078 4.320 0.019 0.000 0.254 237 K C -3.270 173.348 176.600 0.030 0.000 0.939 237 K CA -2.226 54.076 56.287 0.025 0.000 0.812 237 K CB 2.512 35.027 32.500 0.024 0.000 1.301 237 K HN 0.260 nan 8.250 nan 0.000 0.433 238 P HA 0.196 nan 4.420 nan 0.000 0.271 238 P C -0.723 176.598 177.300 0.034 0.000 1.216 238 P CA -0.289 62.829 63.100 0.030 0.000 0.776 238 P CB 0.416 32.130 31.700 0.023 0.000 0.881 239 I N -2.458 118.138 120.570 0.044 0.000 3.181 239 I HA 0.550 4.731 4.170 0.019 0.000 0.311 239 I C -1.136 175.009 176.117 0.046 0.000 1.287 239 I CA -0.891 60.436 61.300 0.044 0.000 0.958 239 I CB 2.283 40.316 38.000 0.054 0.000 1.294 239 I HN -0.007 nan 8.210 nan 0.000 0.467 240 T N 2.453 117.026 114.554 0.031 0.000 2.837 240 T HA 0.783 5.144 4.350 0.019 0.000 0.285 240 T C -0.090 174.618 174.700 0.013 0.000 0.984 240 T CA -0.224 61.891 62.100 0.024 0.000 1.049 240 T CB 1.371 70.245 68.868 0.011 0.000 0.947 240 T HN 0.840 nan 8.240 nan 0.000 0.472 241 A N 2.807 125.635 122.820 0.014 0.000 2.437 241 A HA 0.870 5.202 4.320 0.019 0.000 0.292 241 A C -0.833 176.727 177.584 -0.040 0.000 1.173 241 A CA -0.990 51.020 52.037 -0.044 0.000 0.785 241 A CB 1.314 20.296 19.000 -0.031 0.000 1.351 241 A HN 0.785 nan 8.150 nan 0.000 0.431 242 E N -0.690 119.463 120.200 -0.078 0.000 2.212 242 E HA 0.639 5.000 4.350 0.019 0.000 0.268 242 E C -1.513 175.069 176.600 -0.030 0.000 0.902 242 E CA -0.712 55.662 56.400 -0.043 0.000 0.779 242 E CB 1.811 31.483 29.700 -0.046 0.000 1.172 242 E HN 0.423 nan 8.360 nan 0.000 0.409 243 V N 3.994 123.904 119.914 -0.005 0.000 2.532 243 V HA 0.316 4.447 4.120 0.019 0.000 0.294 243 V C -0.588 175.509 176.094 0.005 0.000 1.036 243 V CA -0.996 61.308 62.300 0.008 0.000 0.876 243 V CB 1.027 32.866 31.823 0.027 0.000 1.012 243 V HN 0.867 nan 8.190 nan 0.000 0.432 244 N N 3.617 122.318 118.700 0.002 0.000 2.776 244 N HA -0.205 4.546 4.740 0.019 0.000 0.250 244 N C 1.159 176.667 175.510 -0.002 0.000 1.112 244 N CA 1.533 54.584 53.050 0.001 0.000 0.733 244 N CB -1.231 37.259 38.487 0.004 0.000 1.097 244 N HN 1.626 nan 8.380 nan 0.000 0.558 245 G N -1.347 107.449 108.800 -0.006 0.000 2.205 245 G HA2 -0.372 3.599 3.960 0.019 0.000 0.261 245 G HA3 -0.372 3.599 3.960 0.019 0.000 0.261 245 G C 0.079 174.976 174.900 -0.006 0.000 0.980 245 G CA 1.030 46.125 45.100 -0.008 0.000 0.632 245 G HN 0.556 nan 8.290 nan 0.000 0.533 246 Q N 0.426 120.224 119.800 -0.003 0.000 2.199 246 Q HA 0.706 5.057 4.340 0.019 0.000 0.232 246 Q C 0.342 176.342 176.000 -0.000 0.000 0.969 246 Q CA -0.276 55.527 55.803 -0.000 0.000 0.925 246 Q CB 0.523 29.263 28.738 0.003 0.000 1.198 246 Q HN 0.401 nan 8.270 nan 0.000 0.494 247 K N 0.156 120.558 120.400 0.002 0.000 2.201 247 K HA 0.550 4.882 4.320 0.019 0.000 0.278 247 K C -1.132 175.475 176.600 0.012 0.000 1.027 247 K CA -0.512 55.778 56.287 0.004 0.000 0.909 247 K CB 1.556 34.058 32.500 0.004 0.000 1.062 247 K HN 0.293 nan 8.250 nan 0.000 0.465 248 V N 2.456 122.381 119.914 0.018 0.000 3.078 248 V HA 0.317 4.449 4.120 0.019 0.000 0.311 248 V C -1.346 174.771 176.094 0.040 0.000 1.138 248 V CA -1.003 61.315 62.300 0.030 0.000 1.007 248 V CB 2.162 34.009 31.823 0.040 0.000 1.045 248 V HN 0.652 nan 8.190 nan 0.000 0.432 249 K N 2.891 123.315 120.400 0.040 0.000 2.234 249 K HA 0.642 4.973 4.320 0.019 0.000 0.282 249 K C -0.394 176.242 176.600 0.061 0.000 1.039 249 K CA -0.004 56.309 56.287 0.043 0.000 0.928 249 K CB 1.547 34.065 32.500 0.030 0.000 1.039 249 K HN 0.712 nan 8.250 nan 0.000 0.470 250 S N 1.116 116.863 115.700 0.078 0.000 2.973 250 S HA 0.610 5.091 4.470 0.019 0.000 0.317 250 S C -1.542 173.102 174.600 0.072 0.000 1.196 250 S CA -0.646 57.611 58.200 0.095 0.000 0.894 250 S CB 1.160 64.506 63.200 0.244 0.000 1.292 250 S HN 0.376 nan 8.310 nan 0.000 0.614 251 V N -0.656 119.294 119.914 0.059 0.000 2.962 251 V HA 1.042 5.173 4.120 0.019 0.000 0.313 251 V C -0.576 175.564 176.094 0.077 0.000 1.099 251 V CA -0.614 61.714 62.300 0.047 0.000 0.971 251 V CB 1.005 32.835 31.823 0.013 0.000 1.028 251 V HN 1.236 nan 8.190 nan 0.000 0.430 252 A N 3.567 126.428 122.820 0.069 0.000 2.355 252 A HA 0.919 5.250 4.320 0.019 0.000 0.317 252 A C -0.819 176.795 177.584 0.050 0.000 1.094 252 A CA -0.693 51.392 52.037 0.079 0.000 0.764 252 A CB 1.156 20.198 19.000 0.071 0.000 1.230 252 A HN 0.922 nan 8.150 nan 0.000 0.448 253 I N 2.089 122.689 120.570 0.050 0.000 2.378 253 I HA 0.225 4.406 4.170 0.019 0.000 0.291 253 I C 0.236 176.378 176.117 0.041 0.000 0.992 253 I CA -0.328 60.995 61.300 0.039 0.000 1.154 253 I CB 1.805 39.826 38.000 0.035 0.000 1.315 253 I HN 0.825 nan 8.210 nan 0.000 0.448 254 N N 5.526 124.246 118.700 0.034 0.000 2.415 254 N HA 0.089 4.840 4.740 0.019 0.000 0.246 254 N C 0.642 176.176 175.510 0.039 0.000 1.078 254 N CA -0.425 52.646 53.050 0.034 0.000 0.942 254 N CB 0.535 39.038 38.487 0.027 0.000 1.140 254 N HN 0.524 nan 8.380 nan 0.000 0.501 255 N N 2.695 121.426 118.700 0.052 0.000 2.430 255 N HA -0.134 4.617 4.740 0.019 0.000 0.186 255 N C 0.020 175.574 175.510 0.074 0.000 1.032 255 N CA 0.924 54.021 53.050 0.078 0.000 0.893 255 N CB 0.118 38.656 38.487 0.085 0.000 0.957 255 N HN 0.661 nan 8.380 nan 0.000 0.442 256 D N -0.112 120.318 120.400 0.049 0.000 2.347 256 D HA 0.041 4.692 4.640 0.019 0.000 0.213 256 D C 1.405 177.720 176.300 0.024 0.000 0.985 256 D CA 0.414 54.439 54.000 0.043 0.000 0.879 256 D CB 0.218 41.039 40.800 0.035 0.000 0.919 256 D HN 0.289 nan 8.370 nan 0.000 0.526 257 R N -0.667 119.840 120.500 0.011 0.000 2.404 257 R HA 0.184 4.535 4.340 0.019 0.000 0.237 257 R C 0.280 176.552 176.300 -0.047 0.000 0.907 257 R CA -0.160 55.939 56.100 -0.003 0.000 1.063 257 R CB 0.676 30.982 30.300 0.010 0.000 1.134 257 R HN 0.018 nan 8.270 nan 0.000 0.529 258 C N 2.202 121.457 119.300 -0.074 0.000 2.415 258 C HA 0.295 4.766 4.460 0.019 0.000 0.369 258 C C 1.108 175.765 174.990 -0.555 0.000 1.279 258 C CA -0.597 58.316 59.018 -0.175 0.000 1.886 258 C CB -0.141 27.572 27.740 -0.045 0.000 2.468 258 C HN 0.426 nan 8.230 nan 0.000 0.553 259 M N 5.084 124.294 119.600 -0.650 0.000 2.576 259 M HA 0.399 4.890 4.480 0.019 0.000 0.322 259 M C 0.097 175.786 176.300 -1.018 0.000 1.184 259 M CA -0.398 54.277 55.300 -1.043 0.000 0.967 259 M CB -1.099 31.256 32.600 -0.410 0.000 1.372 259 M HN 0.656 nan 8.290 nan 0.000 0.509 260 Y N -1.859 118.459 120.300 0.030 0.000 3.305 260 Y HA -0.356 4.205 4.550 0.018 0.000 0.212 260 Y C 1.664 177.627 175.900 0.105 0.000 1.248 260 Y CA 0.070 58.200 58.100 0.050 0.000 1.359 260 Y CB -2.897 35.606 38.460 0.071 0.000 1.407 260 Y HN 0.775 nan 8.280 nan 0.000 0.572 261 C N -1.632 117.710 119.300 0.071 0.000 2.446 261 C HA 0.447 4.918 4.460 0.019 0.000 0.279 261 C C 2.488 177.568 174.990 0.150 0.000 1.366 261 C CA 0.489 59.559 59.018 0.086 0.000 1.763 261 C CB -0.457 27.272 27.740 -0.018 0.000 1.929 261 C HN 1.793 nan 8.230 nan 0.000 0.509 262 G N 1.245 110.112 108.800 0.113 0.000 2.159 262 G HA2 -0.361 3.611 3.960 0.019 0.000 0.256 262 G HA3 -0.361 3.611 3.960 0.019 0.000 0.256 262 G C 0.743 175.717 174.900 0.123 0.000 0.977 262 G CA 0.638 45.804 45.100 0.110 0.000 0.652 262 G HN 0.707 nan 8.290 nan 0.000 0.531 263 N N -0.007 118.738 118.700 0.075 0.000 2.289 263 N HA -0.177 4.574 4.740 0.019 0.000 0.184 263 N C 2.643 178.189 175.510 0.059 0.000 1.016 263 N CA 2.034 55.116 53.050 0.053 0.000 0.872 263 N CB -0.317 38.184 38.487 0.023 0.000 0.973 263 N HN 0.931 nan 8.380 nan 0.000 0.433 264 C N -0.628 118.715 119.300 0.072 0.000 2.435 264 C HA -0.015 4.456 4.460 0.019 0.000 0.279 264 C C 2.507 177.563 174.990 0.111 0.000 1.321 264 C CA -0.116 58.944 59.018 0.070 0.000 1.752 264 C CB -1.827 25.948 27.740 0.059 0.000 1.959 264 C HN 0.456 nan 8.230 nan 0.000 0.500 265 Y N 2.731 123.032 120.300 0.001 0.000 2.242 265 Y HA -0.015 4.545 4.550 0.015 0.000 0.291 265 Y C 2.565 178.492 175.900 0.045 0.000 1.137 265 Y CA 1.974 60.081 58.100 0.011 0.000 1.181 265 Y CB -1.003 37.452 38.460 -0.009 0.000 0.989 265 Y HN 0.320 nan 8.280 nan 0.000 0.527 266 T N 0.639 115.178 114.554 -0.025 0.000 2.720 266 T HA -0.183 4.178 4.350 0.019 0.000 0.268 266 T C 1.717 176.375 174.700 -0.070 0.000 1.037 266 T CA 1.880 63.933 62.100 -0.078 0.000 1.144 266 T CB -0.168 68.695 68.868 -0.007 0.000 0.864 266 T HN 0.233 nan 8.240 nan 0.000 0.444 267 M N -0.333 119.246 119.600 -0.034 0.000 2.476 267 M HA 0.253 4.744 4.480 0.019 0.000 0.262 267 M C 1.000 177.279 176.300 -0.036 0.000 1.111 267 M CA 0.027 55.312 55.300 -0.025 0.000 1.127 267 M CB -0.781 31.818 32.600 -0.002 0.000 1.376 267 M HN 0.263 nan 8.290 nan 0.000 0.465 268 c N 3.477 122.055 118.600 -0.036 0.000 2.442 268 c HA 0.493 5.074 4.570 0.019 0.000 0.335 268 c C -1.490 172.596 174.090 -0.007 0.000 1.134 268 c CA -1.343 54.977 56.329 -0.014 0.000 1.344 268 c CB 1.362 43.885 42.510 0.022 0.000 1.956 268 c HN 0.210 nan 8.230 nan 0.000 0.438 269 P HA 0.011 nan 4.420 nan 0.000 0.234 269 P C 0.752 178.163 177.300 0.185 0.000 1.167 269 P CA 0.987 64.096 63.100 0.014 0.000 0.763 269 P CB 0.110 31.789 31.700 -0.035 0.000 0.835 270 A N -0.639 122.250 122.820 0.115 0.000 2.415 270 A HA 0.260 4.591 4.320 0.019 0.000 0.248 270 A C 0.729 178.352 177.584 0.066 0.000 1.299 270 A CA 0.157 52.239 52.037 0.074 0.000 0.899 270 A CB -0.517 18.490 19.000 0.012 0.000 0.997 270 A HN 0.074 nan 8.150 nan 0.000 0.506 271 L N 0.989 122.320 121.223 0.180 0.000 3.059 271 L HA 0.281 4.632 4.340 0.019 0.000 0.298 271 L C -2.492 174.366 176.870 -0.019 0.000 1.304 271 L CA -1.882 53.018 54.840 0.099 0.000 0.855 271 L CB 1.079 43.209 42.059 0.117 0.000 1.266 271 L HN 0.086 nan 8.230 nan 0.000 0.572 272 P HA 0.159 nan 4.420 nan 0.000 0.272 272 P C 0.098 177.091 177.300 -0.513 0.000 1.223 272 P CA -0.101 62.507 63.100 -0.821 0.000 0.784 272 P CB 1.560 32.992 31.700 -0.446 0.000 0.923 273 L N -1.178 119.689 121.223 -0.592 0.000 3.515 273 L HA 0.343 4.694 4.340 0.019 0.000 0.322 273 L C 0.717 177.382 176.870 -0.342 0.000 1.225 273 L CA -0.460 54.141 54.840 -0.398 0.000 1.104 273 L CB -1.694 40.119 42.059 -0.409 0.000 1.506 273 L HN 0.199 nan 8.230 nan 0.000 0.624 274 S N 1.563 117.087 115.700 -0.293 0.000 2.561 274 S HA 0.214 4.695 4.470 0.019 0.000 0.294 274 S C -0.152 174.442 174.600 -0.010 0.000 1.294 274 S CA 0.591 58.760 58.200 -0.052 0.000 1.055 274 S CB -0.035 63.161 63.200 -0.006 0.000 0.819 274 S HN 0.587 nan 8.310 nan 0.000 0.503 275 D N 2.243 122.696 120.400 0.089 0.000 2.688 275 D HA 0.229 4.880 4.640 0.019 0.000 0.210 275 D C 0.931 177.285 176.300 0.091 0.000 1.333 275 D CA -0.002 54.028 54.000 0.050 0.000 0.920 275 D CB 0.866 41.679 40.800 0.021 0.000 1.554 275 D HN 0.666 nan 8.370 nan 0.000 0.579 276 G N 2.000 110.826 108.800 0.044 0.000 2.469 276 G HA2 -0.294 3.677 3.960 0.019 0.000 0.219 276 G HA3 -0.294 3.677 3.960 0.019 0.000 0.219 276 G C 1.323 176.273 174.900 0.082 0.000 1.150 276 G CA 2.109 47.241 45.100 0.053 0.000 0.763 276 G HN 0.568 nan 8.290 nan 0.000 0.561 277 T N -2.321 112.264 114.554 0.053 0.000 3.035 277 T HA 0.239 4.600 4.350 0.019 0.000 0.259 277 T C 2.393 177.139 174.700 0.078 0.000 1.078 277 T CA 1.312 63.447 62.100 0.058 0.000 1.132 277 T CB 0.021 68.898 68.868 0.014 0.000 0.900 277 T HN 0.216 nan 8.240 nan 0.000 0.480 278 G N 1.452 110.283 108.800 0.052 0.000 2.408 278 G HA2 0.048 4.019 3.960 0.019 0.000 0.215 278 G HA3 0.048 4.019 3.960 0.019 0.000 0.215 278 G C 0.235 175.220 174.900 0.141 0.000 1.156 278 G CA 0.051 45.157 45.100 0.009 0.000 0.793 278 G HN 0.435 nan 8.290 nan 0.000 0.535 279 D N 0.376 120.920 120.400 0.240 0.000 2.372 279 D HA 0.513 5.164 4.640 0.019 0.000 0.243 279 D C 0.714 177.254 176.300 0.400 0.000 1.121 279 D CA 0.765 54.950 54.000 0.309 0.000 0.898 279 D CB 1.582 42.547 40.800 0.276 0.000 1.202 279 D HN 0.272 nan 8.370 nan 0.000 0.428 280 G N -0.275 108.701 108.800 0.293 0.000 2.677 280 G HA2 0.593 4.564 3.960 0.019 0.000 0.283 280 G HA3 0.593 4.564 3.960 0.019 0.000 0.283 280 G C -1.384 173.364 174.900 -0.252 0.000 1.221 280 G CA -0.622 44.359 45.100 -0.199 0.000 0.851 280 G HN 0.402 nan 8.290 nan 0.000 0.504 281 I N 0.690 120.978 120.570 -0.471 0.000 2.582 281 I HA 0.622 4.803 4.170 0.019 0.000 0.292 281 I C 0.095 176.079 176.117 -0.223 0.000 1.066 281 I CA -0.946 60.199 61.300 -0.259 0.000 1.053 281 I CB 2.317 40.193 38.000 -0.206 0.000 1.241 281 I HN 0.689 nan 8.210 nan 0.000 0.421 282 A N 7.010 129.768 122.820 -0.103 0.000 2.312 282 A HA 0.837 5.169 4.320 0.019 0.000 0.326 282 A C -0.672 176.895 177.584 -0.030 0.000 1.172 282 A CA -0.432 51.582 52.037 -0.038 0.000 0.821 282 A CB 0.661 19.661 19.000 0.000 0.000 1.166 282 A HN 0.648 nan 8.150 nan 0.000 0.493 283 I N 2.167 122.739 120.570 0.003 0.000 2.404 283 I HA 0.416 4.597 4.170 0.019 0.000 0.293 283 I C -0.207 175.943 176.117 0.055 0.000 0.992 283 I CA 0.008 61.324 61.300 0.025 0.000 1.149 283 I CB 1.695 39.724 38.000 0.049 0.000 1.315 283 I HN 0.651 nan 8.210 nan 0.000 0.446 284 M N 6.812 126.442 119.600 0.051 0.000 2.644 284 M HA 0.749 5.240 4.480 0.019 0.000 0.304 284 M C -0.928 175.417 176.300 0.075 0.000 1.215 284 M CA -0.962 54.376 55.300 0.063 0.000 0.871 284 M CB 2.805 35.434 32.600 0.049 0.000 1.740 284 M HN 0.404 nan 8.290 nan 0.000 0.464 285 V N -2.068 117.898 119.914 0.088 0.000 3.178 285 V HA 0.992 5.123 4.120 0.019 0.000 0.302 285 V C 0.021 176.162 176.094 0.079 0.000 1.262 285 V CA 0.143 62.484 62.300 0.069 0.000 1.030 285 V CB 1.455 33.316 31.823 0.063 0.000 1.074 285 V HN 1.154 nan 8.190 nan 0.000 0.438 286 G N 0.597 109.411 108.800 0.025 0.000 2.176 286 G HA2 0.039 4.011 3.960 0.019 0.000 0.232 286 G HA3 0.039 4.011 3.960 0.019 0.000 0.232 286 G C 0.675 175.599 174.900 0.040 0.000 0.986 286 G CA 0.142 45.259 45.100 0.028 0.000 0.643 286 G HN 2.113 nan 8.290 nan 0.000 0.522 287 G N -0.189 108.632 108.800 0.034 0.000 2.502 287 G HA2 0.800 4.771 3.960 0.019 0.000 0.305 287 G HA3 0.800 4.771 3.960 0.019 0.000 0.305 287 G C -0.198 174.682 174.900 -0.034 0.000 1.190 287 G CA 0.218 45.326 45.100 0.014 0.000 0.933 287 G HN 1.261 nan 8.290 nan 0.000 0.503 288 K N -1.156 119.205 120.400 -0.066 0.000 2.625 288 K HA 0.400 4.731 4.320 0.019 0.000 0.284 288 K C -0.957 175.582 176.600 -0.101 0.000 0.984 288 K CA -0.870 55.374 56.287 -0.072 0.000 0.865 288 K CB 1.346 33.816 32.500 -0.051 0.000 1.468 288 K HN 0.322 nan 8.250 nan 0.000 0.407 289 I N 1.145 121.662 120.570 -0.089 0.000 4.139 289 I HA 0.058 4.239 4.170 0.019 0.000 0.320 289 I C 0.266 176.340 176.117 -0.072 0.000 1.290 289 I CA 0.333 61.575 61.300 -0.095 0.000 1.253 289 I CB 0.882 38.826 38.000 -0.094 0.000 1.122 289 I HN 0.776 nan 8.210 nan 0.000 0.421 290 S N 0.360 116.027 115.700 -0.055 0.000 2.589 290 S HA 0.112 4.593 4.470 0.019 0.000 0.265 290 S C 0.694 175.265 174.600 -0.048 0.000 1.342 290 S CA -0.237 57.937 58.200 -0.043 0.000 1.005 290 S CB 0.372 63.556 63.200 -0.027 0.000 0.909 290 S HN 0.374 nan 8.310 nan 0.000 0.555 291 N N 0.101 118.776 118.700 -0.042 0.000 2.214 291 N HA 0.077 4.828 4.740 0.019 0.000 0.214 291 N C -0.060 175.426 175.510 -0.040 0.000 1.132 291 N CA -0.099 52.924 53.050 -0.045 0.000 0.856 291 N CB 0.155 38.617 38.487 -0.042 0.000 1.020 291 N HN 0.597 nan 8.380 nan 0.000 0.509 292 R N 1.881 122.362 120.500 -0.032 0.000 2.446 292 R HA 0.026 4.377 4.340 0.019 0.000 0.325 292 R C 0.970 177.250 176.300 -0.033 0.000 0.997 292 R CA 0.320 56.403 56.100 -0.028 0.000 1.010 292 R CB -0.269 30.024 30.300 -0.012 0.000 0.946 292 R HN 0.174 nan 8.270 nan 0.000 0.422 293 I N 0.832 121.376 120.570 -0.044 0.000 4.823 293 I HA -0.507 3.674 4.170 0.019 0.000 0.040 293 I C -0.091 175.994 176.117 -0.053 0.000 0.632 293 I CA 1.637 62.908 61.300 -0.048 0.000 0.503 293 I CB -1.113 36.861 38.000 -0.042 0.000 0.507 293 I HN 0.480 nan 8.210 nan 0.000 0.153 294 K N 2.049 122.415 120.400 -0.057 0.000 2.118 294 K HA 0.510 4.841 4.320 0.019 0.000 0.267 294 K C -0.355 176.199 176.600 -0.076 0.000 0.991 294 K CA -0.141 56.098 56.287 -0.080 0.000 0.916 294 K CB 1.118 33.556 32.500 -0.102 0.000 1.041 294 K HN 0.318 nan 8.250 nan 0.000 0.455 295 V N 0.086 119.949 119.914 -0.085 0.000 3.237 295 V HA 0.318 4.449 4.120 0.019 0.000 0.305 295 V C -2.128 173.906 176.094 -0.099 0.000 1.096 295 V CA -1.535 60.714 62.300 -0.085 0.000 1.130 295 V CB -0.090 31.681 31.823 -0.086 0.000 1.048 295 V HN 0.597 nan 8.190 nan 0.000 0.484 296 P HA 0.330 nan 4.420 nan 0.000 0.270 296 P C -0.590 176.597 177.300 -0.188 0.000 1.223 296 P CA 0.133 63.148 63.100 -0.142 0.000 0.785 296 P CB 0.675 32.281 31.700 -0.157 0.000 0.923 297 S N 0.057 115.642 115.700 -0.193 0.000 2.579 297 S HA 0.610 5.091 4.470 0.019 0.000 0.272 297 S C -0.905 173.597 174.600 -0.165 0.000 1.141 297 S CA -0.848 57.232 58.200 -0.200 0.000 0.843 297 S CB 0.606 63.773 63.200 -0.056 0.000 1.122 297 S HN 0.144 nan 8.310 nan 0.000 0.468 298 F N 2.216 122.182 119.950 0.026 0.000 2.406 298 F HA 0.475 5.013 4.527 0.019 0.000 0.327 298 F C 1.513 177.338 175.800 0.041 0.000 1.153 298 F CA -0.290 57.732 58.000 0.036 0.000 1.218 298 F CB 1.122 40.160 39.000 0.062 0.000 1.215 298 F HN 0.784 nan 8.300 nan 0.000 0.570 299 S N 1.848 117.702 115.700 0.258 0.000 2.586 299 S HA 0.469 4.950 4.470 0.019 0.000 0.274 299 S C -0.771 173.915 174.600 0.143 0.000 1.281 299 S CA -1.095 57.199 58.200 0.156 0.000 1.035 299 S CB 1.162 64.424 63.200 0.103 0.000 0.962 299 S HN 0.355 nan 8.310 nan 0.000 0.512 300 K N 1.558 122.029 120.400 0.119 0.000 2.207 300 K HA 0.436 4.767 4.320 0.019 0.000 0.255 300 K C -0.892 175.713 176.600 0.008 0.000 0.941 300 K CA -0.933 55.376 56.287 0.035 0.000 0.825 300 K CB 1.722 34.192 32.500 -0.049 0.000 1.119 300 K HN 0.511 nan 8.250 nan 0.000 0.430 301 V N 3.155 123.057 119.914 -0.020 0.000 2.446 301 V HA -0.028 4.103 4.120 0.019 0.000 0.276 301 V C 1.444 177.558 176.094 0.033 0.000 1.030 301 V CA -0.035 62.269 62.300 0.007 0.000 1.033 301 V CB 0.230 32.048 31.823 -0.008 0.000 0.993 301 V HN 0.667 nan 8.190 nan 0.000 0.477 302 V N 3.234 123.220 119.914 0.120 0.000 3.523 302 V HA 0.322 4.453 4.120 0.019 0.000 0.255 302 V C 0.430 176.705 176.094 0.302 0.000 1.226 302 V CA 0.129 62.595 62.300 0.276 0.000 1.092 302 V CB 0.659 32.685 31.823 0.338 0.000 0.817 302 V HN 0.460 nan 8.190 nan 0.000 0.458 303 V N 1.028 121.051 119.914 0.181 0.000 2.447 303 V HA 0.750 4.881 4.120 0.019 0.000 0.292 303 V C 1.223 177.370 176.094 0.089 0.000 1.021 303 V CA 0.251 62.642 62.300 0.152 0.000 0.850 303 V CB 0.994 32.902 31.823 0.143 0.000 1.005 303 V HN 0.284 nan 8.190 nan 0.000 0.426 304 A N 4.580 127.442 122.820 0.070 0.000 1.972 304 A HA 0.111 4.442 4.320 0.019 0.000 0.219 304 A C 0.437 178.101 177.584 0.134 0.000 1.169 304 A CA 1.648 53.715 52.037 0.051 0.000 0.635 304 A CB 0.001 18.991 19.000 -0.016 0.000 0.810 304 A HN 0.830 nan 8.150 nan 0.000 0.446 305 F N -1.445 118.480 119.950 -0.043 0.000 2.654 305 F HA 0.450 4.988 4.527 0.018 0.000 0.314 305 F C -1.238 174.567 175.800 0.008 0.000 1.116 305 F CA -1.011 56.969 58.000 -0.034 0.000 1.017 305 F CB 1.874 40.825 39.000 -0.081 0.000 1.285 305 F HN 0.202 nan 8.300 nan 0.000 0.448 306 V N 3.750 123.219 119.914 -0.743 0.000 2.686 306 V HA 0.757 4.888 4.120 0.019 0.000 0.306 306 V C -2.878 172.712 176.094 -0.840 0.000 1.065 306 V CA -2.126 59.907 62.300 -0.445 0.000 0.894 306 V CB 1.732 33.446 31.823 -0.182 0.000 1.004 306 V HN 0.603 nan 8.190 nan 0.000 0.424 307 P HA 0.171 nan 4.420 nan 0.000 0.272 307 P C -0.668 176.593 177.300 -0.066 0.000 1.230 307 P CA -0.153 62.861 63.100 -0.144 0.000 0.788 307 P CB 0.636 32.407 31.700 0.118 0.000 0.949 308 N N 1.655 120.377 118.700 0.036 0.000 2.470 308 N HA 0.105 4.856 4.740 0.019 0.000 0.268 308 N C -0.109 175.219 175.510 -0.305 0.000 1.136 308 N CA 0.273 53.374 53.050 0.085 0.000 0.961 308 N CB 0.247 38.925 38.487 0.317 0.000 1.067 308 N HN 0.398 nan 8.380 nan 0.000 0.468 309 E N 2.063 121.705 120.200 -0.929 0.000 3.386 309 E HA 0.252 4.613 4.350 0.019 0.000 0.236 309 E C -2.481 173.429 176.600 -1.150 0.000 1.227 309 E CA -1.436 54.521 56.400 -0.738 0.000 0.970 309 E CB 1.198 30.669 29.700 -0.380 0.000 1.343 309 E HN 0.328 nan 8.360 nan 0.000 0.397 310 P HA 0.013 nan 4.420 nan 0.000 0.269 310 P C -1.689 175.364 177.300 -0.413 0.000 1.215 310 P CA -0.801 61.676 63.100 -1.038 0.000 0.780 310 P CB 0.398 31.822 31.700 -0.460 0.000 0.898 311 P HA 0.199 nan 4.420 nan 0.000 0.261 311 P C 0.552 177.981 177.300 0.216 0.000 1.268 311 P CA 0.615 63.716 63.100 0.002 0.000 0.833 311 P CB 0.743 32.481 31.700 0.064 0.000 1.231 312 R N -1.398 119.166 120.500 0.107 0.000 2.508 312 R HA 0.135 4.486 4.340 0.019 0.000 0.300 312 R C -0.134 176.382 176.300 0.361 0.000 0.970 312 R CA -0.378 55.877 56.100 0.259 0.000 1.102 312 R CB 0.103 30.469 30.300 0.112 0.000 1.246 312 R HN 0.076 nan 8.270 nan 0.000 0.539 313 W N 2.364 123.651 121.300 -0.021 0.000 7.193 313 W HA -0.123 4.547 4.660 0.018 0.000 0.423 313 W C -1.599 174.904 176.519 -0.027 0.000 1.702 313 W CA -0.161 57.165 57.345 -0.033 0.000 1.167 313 W CB -0.917 28.507 29.460 -0.061 0.000 2.934 313 W HN 0.189 nan 8.180 nan 0.000 1.576 314 P HA -0.237 nan 4.420 nan 0.000 0.216 314 P C 1.503 178.847 177.300 0.073 0.000 1.153 314 P CA 2.394 65.539 63.100 0.075 0.000 0.858 314 P CB 0.009 31.728 31.700 0.032 0.000 0.789 315 T N 0.379 114.972 114.554 0.064 0.000 2.708 315 T HA -0.135 4.226 4.350 0.019 0.000 0.266 315 T C 1.908 176.649 174.700 0.068 0.000 1.037 315 T CA 1.526 63.660 62.100 0.057 0.000 1.146 315 T CB -0.706 68.187 68.868 0.041 0.000 0.865 315 T HN 0.046 nan 8.240 nan 0.000 0.435 316 M N 1.648 121.303 119.600 0.092 0.000 2.099 316 M HA 0.006 4.497 4.480 0.019 0.000 0.262 316 M C 2.496 178.833 176.300 0.061 0.000 1.067 316 M CA 1.941 57.283 55.300 0.068 0.000 1.124 316 M CB -1.033 31.613 32.600 0.076 0.000 1.353 316 M HN 0.259 nan 8.290 nan 0.000 0.410 317 A N 0.773 123.643 122.820 0.084 0.000 1.940 317 A HA -0.206 4.125 4.320 0.019 0.000 0.219 317 A C 2.132 179.752 177.584 0.060 0.000 1.176 317 A CA 1.969 54.045 52.037 0.065 0.000 0.631 317 A CB -0.613 18.435 19.000 0.080 0.000 0.814 317 A HN 0.655 nan 8.150 nan 0.000 0.446 318 K N -0.437 120.000 120.400 0.062 0.000 2.097 318 K HA -0.011 4.320 4.320 0.019 0.000 0.205 318 K C 1.751 178.387 176.600 0.061 0.000 1.050 318 K CA 1.381 57.703 56.287 0.058 0.000 0.938 318 K CB -0.330 32.202 32.500 0.054 0.000 0.718 318 K HN 0.557 nan 8.250 nan 0.000 0.442 319 I N 0.643 121.252 120.570 0.064 0.000 2.202 319 I HA -0.250 3.931 4.170 0.019 0.000 0.242 319 I C 2.223 178.388 176.117 0.080 0.000 1.091 319 I CA 0.978 62.322 61.300 0.073 0.000 1.368 319 I CB -0.362 37.683 38.000 0.075 0.000 1.058 319 I HN -0.088 nan 8.210 nan 0.000 0.410 320 V N 1.157 121.111 119.914 0.068 0.000 2.287 320 V HA -0.302 3.829 4.120 0.019 0.000 0.248 320 V C 2.558 178.697 176.094 0.074 0.000 1.053 320 V CA 2.054 64.395 62.300 0.068 0.000 1.027 320 V CB -0.685 31.164 31.823 0.042 0.000 0.646 320 V HN 0.354 nan 8.190 nan 0.000 0.447 321 K N 0.954 121.394 120.400 0.066 0.000 2.057 321 K HA -0.218 4.113 4.320 0.019 0.000 0.207 321 K C 2.070 178.712 176.600 0.068 0.000 1.049 321 K CA 1.808 58.134 56.287 0.065 0.000 0.931 321 K CB -0.396 32.139 32.500 0.058 0.000 0.714 321 K HN 0.298 nan 8.250 nan 0.000 0.440 322 K N 0.713 121.154 120.400 0.068 0.000 2.026 322 K HA -0.037 4.294 4.320 0.019 0.000 0.208 322 K C 1.877 178.530 176.600 0.088 0.000 1.048 322 K CA 1.791 58.117 56.287 0.066 0.000 0.929 322 K CB -0.427 32.107 32.500 0.058 0.000 0.713 322 K HN 0.261 nan 8.250 nan 0.000 0.439 323 I N -0.088 120.553 120.570 0.119 0.000 2.127 323 I HA -0.295 3.886 4.170 0.019 0.000 0.241 323 I C 2.088 178.323 176.117 0.198 0.000 1.075 323 I CA 1.178 62.598 61.300 0.200 0.000 1.334 323 I CB -0.328 37.818 38.000 0.243 0.000 1.040 323 I HN -0.038 nan 8.210 nan 0.000 0.405 324 V N 0.761 120.761 119.914 0.144 0.000 2.332 324 V HA -0.294 3.837 4.120 0.019 0.000 0.248 324 V C 2.377 178.536 176.094 0.107 0.000 1.055 324 V CA 2.013 64.406 62.300 0.155 0.000 1.038 324 V CB -0.720 31.169 31.823 0.109 0.000 0.651 324 V HN 0.452 nan 8.190 nan 0.000 0.450 325 E N -0.180 120.055 120.200 0.058 0.000 2.051 325 E HA -0.177 4.184 4.350 0.019 0.000 0.192 325 E C 2.250 178.826 176.600 -0.040 0.000 0.991 325 E CA 1.604 58.006 56.400 0.005 0.000 0.799 325 E CB -0.255 29.455 29.700 0.017 0.000 0.748 325 E HN 0.469 nan 8.360 nan 0.000 0.449 326 V N 0.887 120.801 119.914 0.000 0.000 2.358 326 V HA -0.272 3.859 4.120 0.019 0.000 0.246 326 V C 2.132 178.082 176.094 -0.241 0.000 1.047 326 V CA 1.985 64.276 62.300 -0.015 0.000 1.035 326 V CB -0.658 31.238 31.823 0.121 0.000 0.658 326 V HN 0.344 nan 8.190 nan 0.000 0.452 327 Y N 1.755 121.761 120.300 -0.489 0.000 2.145 327 Y HA -0.231 4.331 4.550 0.019 0.000 0.286 327 Y C 2.393 177.862 175.900 -0.719 0.000 1.145 327 Y CA 1.913 59.346 58.100 -1.111 0.000 1.148 327 Y CB -0.482 37.602 38.460 -0.627 0.000 0.981 327 Y HN 0.130 nan 8.280 nan 0.000 0.507 328 A N 0.092 122.488 122.820 -0.707 0.000 2.019 328 A HA -0.217 4.114 4.320 0.019 0.000 0.219 328 A C 2.197 179.484 177.584 -0.496 0.000 1.164 328 A CA 1.843 53.476 52.037 -0.674 0.000 0.644 328 A CB -0.778 18.050 19.000 -0.288 0.000 0.805 328 A HN 0.724 nan 8.150 nan 0.000 0.449 329 E N -1.345 118.631 120.200 -0.374 0.000 2.318 329 E HA -0.102 4.259 4.350 0.019 0.000 0.193 329 E C 1.060 177.519 176.600 -0.234 0.000 0.998 329 E CA 0.930 57.185 56.400 -0.242 0.000 0.859 329 E CB 0.094 29.712 29.700 -0.137 0.000 0.812 329 E HN 0.575 nan 8.360 nan 0.000 0.492 330 D N -0.549 119.644 120.400 -0.345 0.000 2.454 330 D HA 0.198 4.849 4.640 0.019 0.000 0.219 330 D C -0.037 176.097 176.300 -0.276 0.000 1.081 330 D CA 0.252 54.136 54.000 -0.194 0.000 0.867 330 D CB 0.590 41.434 40.800 0.073 0.000 1.054 330 D HN 0.192 nan 8.370 nan 0.000 0.500 331 A N 0.484 122.891 122.820 -0.688 0.000 2.351 331 A HA 0.533 4.864 4.320 0.019 0.000 0.257 331 A C 0.214 177.655 177.584 -0.239 0.000 1.087 331 A CA -0.279 51.467 52.037 -0.486 0.000 0.798 331 A CB 0.451 19.013 19.000 -0.730 0.000 1.033 331 A HN 0.176 nan 8.150 nan 0.000 0.488 332 R N 0.463 120.929 120.500 -0.057 0.000 2.543 332 R HA 0.292 4.643 4.340 0.019 0.000 0.268 332 R C 0.117 176.383 176.300 -0.057 0.000 1.067 332 R CA -0.752 55.328 56.100 -0.033 0.000 1.142 332 R CB 0.693 31.023 30.300 0.050 0.000 1.110 332 R HN 0.769 nan 8.270 nan 0.000 0.549 333 K N 1.342 121.694 120.400 -0.081 0.000 2.524 333 K HA -0.172 4.159 4.320 0.019 0.000 0.279 333 K C -0.493 176.074 176.600 -0.055 0.000 0.993 333 K CA 0.771 56.938 56.287 -0.201 0.000 1.030 333 K CB 0.144 32.469 32.500 -0.291 0.000 0.891 333 K HN 0.633 nan 8.250 nan 0.000 0.488 334 Y N -0.927 119.371 120.300 -0.003 0.000 4.894 334 Y HA -0.294 4.267 4.550 0.018 0.000 0.270 334 Y C -0.150 175.779 175.900 0.049 0.000 0.930 334 Y CA 0.853 58.964 58.100 0.018 0.000 1.814 334 Y CB -1.164 37.301 38.460 0.010 0.000 1.235 334 Y HN 0.671 nan 8.280 nan 0.000 0.480 335 E N 2.588 122.894 120.200 0.177 0.000 2.223 335 E HA 0.192 4.553 4.350 0.019 0.000 0.282 335 E C 0.286 177.052 176.600 0.278 0.000 1.046 335 E CA -0.537 55.987 56.400 0.208 0.000 0.857 335 E CB 0.531 30.361 29.700 0.217 0.000 1.055 335 E HN 0.049 nan 8.360 nan 0.000 0.409 336 R N 2.658 123.281 120.500 0.205 0.000 2.637 336 R HA 0.174 4.525 4.340 0.019 0.000 0.269 336 R C 1.546 177.917 176.300 0.118 0.000 1.089 336 R CA -0.183 55.994 56.100 0.129 0.000 1.177 336 R CB 0.416 30.743 30.300 0.045 0.000 1.091 336 R HN 0.641 nan 8.270 nan 0.000 0.540 337 I N 0.967 121.411 120.570 -0.209 0.000 2.185 337 I HA -0.309 3.872 4.170 0.019 0.000 0.246 337 I C 2.236 178.400 176.117 0.077 0.000 1.088 337 I CA 2.070 63.258 61.300 -0.186 0.000 1.347 337 I CB -0.558 37.215 38.000 -0.378 0.000 1.041 337 I HN 0.810 nan 8.210 nan 0.000 0.415 338 G N 0.334 109.133 108.800 -0.002 0.000 2.422 338 G HA2 -0.236 3.735 3.960 0.019 0.000 0.218 338 G HA3 -0.236 3.735 3.960 0.019 0.000 0.218 338 G C 1.226 176.140 174.900 0.023 0.000 1.146 338 G CA 0.905 45.997 45.100 -0.014 0.000 0.769 338 G HN 0.308 nan 8.290 nan 0.000 0.547 339 D N -0.046 120.405 120.400 0.086 0.000 2.078 339 D HA -0.135 4.516 4.640 0.019 0.000 0.193 339 D C 1.865 178.277 176.300 0.188 0.000 0.990 339 D CA 1.002 55.071 54.000 0.114 0.000 0.827 339 D CB -0.564 40.317 40.800 0.136 0.000 0.975 339 D HN 0.455 nan 8.370 nan 0.000 0.451 340 W N 1.971 123.306 121.300 0.058 0.000 2.302 340 W HA -0.202 4.469 4.660 0.018 0.000 0.320 340 W C 2.124 178.625 176.519 -0.030 0.000 1.241 340 W CA 1.436 58.823 57.345 0.070 0.000 1.264 340 W CB -0.785 28.797 29.460 0.204 0.000 1.154 340 W HN -0.072 nan 8.180 nan 0.000 0.483 341 I N -0.390 119.940 120.570 -0.400 0.000 2.361 341 I HA -0.343 3.838 4.170 0.019 0.000 0.251 341 I C 2.765 178.490 176.117 -0.654 0.000 1.133 341 I CA 1.773 62.538 61.300 -0.891 0.000 1.413 341 I CB -0.950 36.330 38.000 -1.200 0.000 1.073 341 I HN 0.172 nan 8.210 nan 0.000 0.424 342 H N 1.687 120.516 119.070 -0.401 0.000 2.457 342 H HA -0.141 4.426 4.556 0.018 0.000 0.294 342 H C 2.327 177.544 175.328 -0.184 0.000 1.064 342 H CA 1.512 57.407 56.048 -0.254 0.000 1.330 342 H CB 0.156 29.849 29.762 -0.115 0.000 1.395 342 H HN 0.283 nan 8.280 nan 0.000 0.541 343 R N 0.831 121.291 120.500 -0.068 0.000 2.062 343 R HA -0.028 4.323 4.340 0.019 0.000 0.226 343 R C 2.723 178.944 176.300 -0.132 0.000 1.125 343 R CA 1.381 57.459 56.100 -0.036 0.000 0.966 343 R CB -0.137 30.210 30.300 0.077 0.000 0.861 343 R HN 0.456 nan 8.270 nan 0.000 0.433 344 I N -2.173 118.257 120.570 -0.233 0.000 2.716 344 I HA 0.316 4.497 4.170 0.019 0.000 0.259 344 I C 0.577 176.558 176.117 -0.228 0.000 1.172 344 I CA 0.664 61.836 61.300 -0.213 0.000 1.478 344 I CB 0.011 37.848 38.000 -0.271 0.000 1.104 344 I HN 0.286 nan 8.210 nan 0.000 0.439 345 G N 0.292 108.877 108.800 -0.358 0.000 2.697 345 G HA2 -0.229 3.742 3.960 0.019 0.000 0.686 345 G HA3 -0.229 3.742 3.960 0.019 0.000 0.686 345 G C -0.530 174.201 174.900 -0.282 0.000 1.179 345 G CA -0.228 44.699 45.100 -0.288 0.000 0.765 345 G HN 0.419 nan 8.290 nan 0.000 0.649 346 W N 0.509 121.773 121.300 -0.061 0.000 2.358 346 W HA -0.028 4.644 4.660 0.019 0.000 0.303 346 W C 2.802 179.401 176.519 0.134 0.000 1.208 346 W CA 1.533 58.901 57.345 0.039 0.000 1.274 346 W CB 0.032 29.516 29.460 0.040 0.000 1.138 346 W HN 0.851 nan 8.180 nan 0.000 0.515 347 E N -0.521 119.792 120.200 0.189 0.000 2.110 347 E HA -0.184 4.177 4.350 0.019 0.000 0.193 347 E C 1.658 178.361 176.600 0.173 0.000 0.988 347 E CA 1.982 58.407 56.400 0.042 0.000 0.804 347 E CB -1.318 28.366 29.700 -0.027 0.000 0.745 347 E HN 0.178 nan 8.360 nan 0.000 0.458 348 T N 1.034 115.665 114.554 0.127 0.000 2.821 348 T HA -0.081 4.280 4.350 0.019 0.000 0.267 348 T C 1.341 176.101 174.700 0.100 0.000 1.046 348 T CA 1.176 63.341 62.100 0.109 0.000 1.139 348 T CB -0.488 68.395 68.868 0.025 0.000 0.871 348 T HN 0.245 nan 8.240 nan 0.000 0.454 349 F N 1.202 121.078 119.950 -0.123 0.000 2.069 349 F HA -0.164 4.375 4.527 0.018 0.000 0.298 349 F C 1.922 177.713 175.800 -0.016 0.000 1.113 349 F CA 1.167 59.026 58.000 -0.235 0.000 1.214 349 F CB -0.645 38.108 39.000 -0.410 0.000 0.978 349 F HN 0.164 nan 8.300 nan 0.000 0.474 350 Y N 0.529 120.868 120.300 0.064 0.000 2.224 350 Y HA -0.184 4.377 4.550 0.018 0.000 0.289 350 Y C 2.678 178.718 175.900 0.233 0.000 1.146 350 Y CA 1.842 59.995 58.100 0.089 0.000 1.182 350 Y CB -0.712 37.828 38.460 0.133 0.000 0.983 350 Y HN 0.244 nan 8.280 nan 0.000 0.524 351 E N 0.608 121.078 120.200 0.449 0.000 2.051 351 E HA -0.226 4.135 4.350 0.019 0.000 0.192 351 E C 1.882 178.579 176.600 0.161 0.000 0.991 351 E CA 1.327 57.935 56.400 0.348 0.000 0.799 351 E CB 0.002 29.887 29.700 0.309 0.000 0.748 351 E HN 0.421 nan 8.360 nan 0.000 0.449 352 K N -0.415 120.047 120.400 0.103 0.000 2.103 352 K HA -0.079 4.253 4.320 0.019 0.000 0.204 352 K C 2.292 178.910 176.600 0.030 0.000 1.052 352 K CA 1.659 57.996 56.287 0.085 0.000 0.945 352 K CB -0.034 32.560 32.500 0.157 0.000 0.722 352 K HN 0.281 nan 8.250 nan 0.000 0.443 353 T N -3.066 111.429 114.554 -0.098 0.000 3.014 353 T HA 0.093 4.454 4.350 0.019 0.000 0.263 353 T C 1.573 176.261 174.700 -0.019 0.000 1.078 353 T CA 0.772 62.794 62.100 -0.129 0.000 1.135 353 T CB 0.136 68.744 68.868 -0.433 0.000 0.895 353 T HN 0.337 nan 8.240 nan 0.000 0.480 354 G N 1.307 110.137 108.800 0.050 0.000 2.176 354 G HA2 -0.204 3.768 3.960 0.019 0.000 0.253 354 G HA3 -0.204 3.768 3.960 0.019 0.000 0.253 354 G C -0.022 174.977 174.900 0.165 0.000 0.979 354 G CA 0.089 45.251 45.100 0.102 0.000 0.641 354 G HN 0.635 nan 8.290 nan 0.000 0.530 355 L N 1.015 122.353 121.223 0.191 0.000 2.416 355 L HA 0.348 4.700 4.340 0.019 0.000 0.272 355 L C 0.505 177.696 176.870 0.535 0.000 1.161 355 L CA -0.479 54.538 54.840 0.295 0.000 0.845 355 L CB 0.573 42.761 42.059 0.214 0.000 1.119 355 L HN 0.047 nan 8.230 nan 0.000 0.464 356 E N 2.574 123.017 120.200 0.404 0.000 2.289 356 E HA 0.150 4.511 4.350 0.019 0.000 0.278 356 E C -0.780 176.052 176.600 0.386 0.000 1.032 356 E CA -0.221 56.420 56.400 0.401 0.000 0.854 356 E CB 1.276 31.124 29.700 0.247 0.000 1.046 356 E HN 0.238 nan 8.360 nan 0.000 0.409 357 F N 2.228 122.236 119.950 0.097 0.000 2.384 357 F HA 0.238 4.776 4.527 0.019 0.000 0.338 357 F C 0.245 176.003 175.800 -0.070 0.000 1.103 357 F CA -0.287 57.566 58.000 -0.244 0.000 1.157 357 F CB 0.849 39.375 39.000 -0.790 0.000 1.167 357 F HN 0.287 nan 8.300 nan 0.000 0.529 358 S N 2.590 117.833 115.700 -0.762 0.000 2.570 358 S HA 0.234 4.715 4.470 0.019 0.000 0.286 358 S C 0.213 174.316 174.600 -0.828 0.000 1.099 358 S CA -0.346 57.539 58.200 -0.526 0.000 0.913 358 S CB 1.068 64.116 63.200 -0.253 0.000 1.085 358 S HN 0.889 nan 8.310 nan 0.000 0.480 359 H N 0.359 119.153 119.070 -0.461 0.000 2.541 359 H HA -0.007 4.560 4.556 0.018 0.000 0.289 359 H C 1.154 176.287 175.328 -0.326 0.000 1.054 359 H CA 2.004 57.835 56.048 -0.361 0.000 1.250 359 H CB -0.844 28.754 29.762 -0.273 0.000 1.369 359 H HN 0.846 nan 8.280 nan 0.000 0.578 360 H N -0.800 117.834 119.070 -0.726 0.000 2.489 360 H HA -0.021 4.546 4.556 0.018 0.000 0.293 360 H C 1.442 176.624 175.328 -0.244 0.000 1.066 360 H CA 1.080 56.878 56.048 -0.417 0.000 1.305 360 H CB 0.074 29.613 29.762 -0.372 0.000 1.386 360 H HN 0.487 nan 8.280 nan 0.000 0.551 361 C N 0.582 119.733 119.300 -0.249 0.000 2.539 361 C HA 0.128 4.599 4.460 0.019 0.000 0.268 361 C C 1.046 175.979 174.990 -0.094 0.000 1.395 361 C CA -0.291 58.609 59.018 -0.197 0.000 1.757 361 C CB -0.888 26.650 27.740 -0.336 0.000 1.851 361 C HN 0.340 nan 8.230 nan 0.000 0.545 362 I N 2.227 122.762 120.570 -0.058 0.000 2.396 362 I HA 0.086 4.267 4.170 0.019 0.000 0.289 362 I C 0.150 176.356 176.117 0.149 0.000 1.056 362 I CA 0.071 61.425 61.300 0.090 0.000 1.365 362 I CB 0.207 38.264 38.000 0.095 0.000 1.407 362 I HN 0.131 nan 8.210 nan 0.000 0.509 363 D N 6.023 126.541 120.400 0.196 0.000 2.455 363 D HA -0.021 4.630 4.640 0.019 0.000 0.241 363 D C 0.057 176.536 176.300 0.299 0.000 1.138 363 D CA 0.232 54.348 54.000 0.194 0.000 0.877 363 D CB 0.770 41.645 40.800 0.124 0.000 1.187 363 D HN 0.615 nan 8.370 nan 0.000 0.451 364 D N 2.132 122.680 120.400 0.246 0.000 2.651 364 D HA 0.012 4.663 4.640 0.019 0.000 0.280 364 D C -0.470 175.972 176.300 0.236 0.000 1.496 364 D CA -0.536 53.619 54.000 0.258 0.000 0.792 364 D CB -1.192 39.736 40.800 0.214 0.000 1.144 364 D HN 0.159 nan 8.370 nan 0.000 0.470 365 F N 3.201 123.181 119.950 0.049 0.000 2.335 365 F HA 0.491 5.028 4.527 0.016 0.000 0.365 365 F C 0.663 176.468 175.800 0.008 0.000 1.122 365 F CA -0.245 57.765 58.000 0.016 0.000 1.151 365 F CB 0.100 39.095 39.000 -0.009 0.000 1.282 365 F HN -0.043 nan 8.300 nan 0.000 0.513 366 R N 2.737 122.993 120.500 -0.406 0.000 3.824 366 R HA -0.243 4.108 4.340 0.019 0.000 0.502 366 R C 0.524 176.716 176.300 -0.181 0.000 0.241 366 R CA 0.669 56.539 56.100 -0.383 0.000 1.568 366 R CB -0.625 29.294 30.300 -0.634 0.000 1.045 366 R HN 0.521 nan 8.270 nan 0.000 0.545 367 D N 0.443 120.754 120.400 -0.148 0.000 2.190 367 D HA -0.070 4.581 4.640 0.019 0.000 0.200 367 D C -0.798 175.467 176.300 -0.058 0.000 0.992 367 D CA 1.734 55.672 54.000 -0.103 0.000 0.854 367 D CB -0.912 39.843 40.800 -0.075 0.000 0.936 367 D HN 0.372 nan 8.370 nan 0.000 0.462 368 P HA -0.029 nan 4.420 nan 0.000 0.225 368 P C 1.092 178.410 177.300 0.030 0.000 1.148 368 P CA 1.203 64.399 63.100 0.161 0.000 0.779 368 P CB 0.010 31.769 31.700 0.099 0.000 0.780 369 A N -0.477 122.269 122.820 -0.123 0.000 1.917 369 A HA -0.273 4.059 4.320 0.019 0.000 0.219 369 A C 2.203 179.241 177.584 -0.908 0.000 1.182 369 A CA 1.760 53.635 52.037 -0.270 0.000 0.633 369 A CB -2.000 16.951 19.000 -0.081 0.000 0.819 369 A HN 0.246 nan 8.150 nan 0.000 0.448 370 Y N -0.504 119.031 120.300 -1.275 0.000 2.139 370 Y HA -0.354 4.207 4.550 0.018 0.000 0.282 370 Y C 2.005 177.226 175.900 -1.130 0.000 1.179 370 Y CA 2.153 59.148 58.100 -1.842 0.000 1.161 370 Y CB -0.679 37.114 38.460 -1.111 0.000 0.970 370 Y HN 0.415 nan 8.280 nan 0.000 0.511 371 Y N 0.252 120.145 120.300 -0.677 0.000 2.403 371 Y HA -0.181 4.380 4.550 0.018 0.000 0.291 371 Y C 2.681 178.344 175.900 -0.394 0.000 1.143 371 Y CA 1.550 59.353 58.100 -0.496 0.000 1.257 371 Y CB -0.610 37.755 38.460 -0.158 0.000 0.984 371 Y HN 0.332 nan 8.280 nan 0.000 0.550 372 T N -3.478 110.904 114.554 -0.287 0.000 3.113 372 T HA -0.057 4.304 4.350 0.019 0.000 0.256 372 T C 0.421 175.139 174.700 0.030 0.000 1.131 372 T CA -0.218 61.826 62.100 -0.094 0.000 1.074 372 T CB -0.254 68.597 68.868 -0.028 0.000 0.944 372 T HN 0.032 nan 8.240 nan 0.000 0.516 373 W N 2.119 123.313 121.300 -0.178 0.000 2.089 373 W HA 0.527 5.198 4.660 0.018 0.000 0.362 373 W C 0.872 177.290 176.519 -0.169 0.000 1.362 373 W CA -1.982 55.260 57.345 -0.173 0.000 1.460 373 W CB 0.238 29.575 29.460 -0.205 0.000 1.204 373 W HN 0.011 nan 8.180 nan 0.000 0.657 374 R N 1.373 121.947 120.500 0.124 0.000 2.215 374 R HA 0.210 4.562 4.340 0.019 0.000 0.337 374 R C -0.566 175.761 176.300 0.045 0.000 1.010 374 R CA -0.298 55.834 56.100 0.053 0.000 0.871 374 R CB 0.185 30.504 30.300 0.033 0.000 1.134 374 R HN 0.318 nan 8.270 nan 0.000 0.477 375 Q N 1.918 121.735 119.800 0.028 0.000 3.041 375 Q HA 0.248 4.599 4.340 0.019 0.000 0.372 375 Q C -1.012 175.026 176.000 0.063 0.000 1.241 375 Q CA -0.074 55.760 55.803 0.052 0.000 1.010 375 Q CB 1.254 30.023 28.738 0.052 0.000 1.467 375 Q HN 0.449 nan 8.270 nan 0.000 0.462 376 S N -1.482 114.257 115.700 0.065 0.000 2.567 376 S HA 0.285 4.766 4.470 0.019 0.000 0.270 376 S C 0.480 175.133 174.600 0.089 0.000 1.152 376 S CA -0.341 57.899 58.200 0.067 0.000 0.835 376 S CB 0.811 64.045 63.200 0.058 0.000 1.115 376 S HN 0.378 nan 8.310 nan 0.000 0.459 377 T N 0.261 114.865 114.554 0.084 0.000 3.100 377 T HA 0.227 4.588 4.350 0.019 0.000 0.253 377 T C 0.447 175.200 174.700 0.088 0.000 1.118 377 T CA 0.241 62.411 62.100 0.118 0.000 1.058 377 T CB -0.309 68.599 68.868 0.067 0.000 0.953 377 T HN 0.586 nan 8.240 nan 0.000 0.515 378 Q N 1.914 121.741 119.800 0.045 0.000 2.286 378 Q HA 0.468 4.819 4.340 0.019 0.000 0.265 378 Q C -0.977 175.060 176.000 0.062 0.000 1.080 378 Q CA -0.251 55.540 55.803 -0.020 0.000 0.906 378 Q CB -0.027 28.706 28.738 -0.009 0.000 1.227 378 Q HN 0.709 nan 8.270 nan 0.000 0.409 379 F N -0.519 119.376 119.950 -0.090 0.000 2.703 379 F HA 0.562 5.100 4.527 0.019 0.000 0.308 379 F C -1.609 174.097 175.800 -0.157 0.000 1.126 379 F CA -1.411 56.510 58.000 -0.133 0.000 0.959 379 F CB 1.184 40.069 39.000 -0.190 0.000 1.297 379 F HN 0.042 nan 8.300 nan 0.000 0.441 380 K N 1.932 122.410 120.400 0.129 0.000 2.164 380 K HA 0.543 4.874 4.320 0.019 0.000 0.258 380 K C -1.538 175.191 176.600 0.214 0.000 0.951 380 K CA -0.717 55.622 56.287 0.087 0.000 0.844 380 K CB 1.691 34.254 32.500 0.105 0.000 1.099 380 K HN 0.507 nan 8.250 nan 0.000 0.435 381 F N 2.093 122.186 119.950 0.239 0.000 2.467 381 F HA 0.132 4.671 4.527 0.019 0.000 0.362 381 F C 0.661 176.575 175.800 0.190 0.000 1.090 381 F CA -0.338 57.817 58.000 0.259 0.000 1.202 381 F CB 0.662 39.773 39.000 0.185 0.000 1.113 381 F HN 0.168 nan 8.300 nan 0.000 0.541 382 V N -0.440 119.679 119.914 0.342 0.000 3.158 382 V HA 0.458 4.589 4.120 0.019 0.000 0.311 382 V C 0.585 176.820 176.094 0.236 0.000 1.181 382 V CA -0.418 62.064 62.300 0.305 0.000 1.054 382 V CB 1.265 33.355 31.823 0.444 0.000 1.085 382 V HN 0.666 nan 8.190 nan 0.000 0.446 383 S N -0.493 115.265 115.700 0.096 0.000 2.465 383 S HA -0.131 4.350 4.470 0.019 0.000 0.241 383 S C 1.393 175.928 174.600 -0.108 0.000 1.000 383 S CA 1.619 59.786 58.200 -0.055 0.000 0.964 383 S CB -1.031 62.059 63.200 -0.184 0.000 0.763 383 S HN 0.745 nan 8.310 nan 0.000 0.512 384 F N 2.463 122.436 119.950 0.038 0.000 2.293 384 F HA 0.014 4.552 4.527 0.019 0.000 0.300 384 F C 2.085 177.879 175.800 -0.010 0.000 1.086 384 F CA 0.962 58.961 58.000 -0.001 0.000 1.375 384 F CB -0.372 38.592 39.000 -0.061 0.000 1.045 384 F HN 0.211 nan 8.300 nan 0.000 0.516 385 D N -0.519 119.989 120.400 0.181 0.000 2.363 385 D HA 0.010 4.661 4.640 0.019 0.000 0.220 385 D C 0.987 177.352 176.300 0.108 0.000 0.994 385 D CA 0.468 54.538 54.000 0.118 0.000 0.890 385 D CB -0.015 40.885 40.800 0.167 0.000 0.906 385 D HN 0.145 nan 8.370 nan 0.000 0.530 386 S N 0.000 115.751 115.700 0.086 0.000 2.498 386 S HA 0.000 4.481 4.470 0.019 0.000 0.327 386 S CA 0.000 58.233 58.200 0.054 0.000 1.107 386 S CB 0.000 63.220 63.200 0.033 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517