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 1fpn_1_1 DATA FIRST_RESID 15 DATA SEQUENCE LVVPNINSSN PTTSNSAPAL DAAETGHTSS VQPEDVIETR YVQTSQTRDE DATA SEQUENCE MSLESFLGRS GCIHESKLEV TLANYNKENF TVWAINLQEM AQIRRKFELF DATA SEQUENCE TYTRFDSEIT LVPCISALSQ DIGHITMQYM YVPPGAPVPN SRDDYAWQSG DATA SEQUENCE TNASVFWQHG QAYPRFSLPF LSVASAYYMF YDGYDEQDQN YGTANTNNMG DATA SEQUENCE SLCSRIVTEK HIHKVHIMTR IYHKAKHVKA WCPRPPRALE YTRAHRTNFK DATA SEQUENCE IEDRSIQTAI VTRPIITTA 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.866 176.870 -0.007 0.000 1.165 15 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 15 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 16 V N 1.969 121.880 119.914 -0.005 0.000 2.546 16 V HA 0.441 4.561 4.120 0.000 0.000 0.284 16 V C 0.574 176.665 176.094 -0.005 0.000 1.050 16 V CA -0.798 61.499 62.300 -0.005 0.000 0.981 16 V CB 1.516 33.339 31.823 -0.001 0.000 0.990 16 V HN 0.454 nan 8.190 nan 0.000 0.474 17 V N 2.952 122.861 119.914 -0.007 0.000 2.546 17 V HA 0.537 4.657 4.120 0.000 0.000 0.284 17 V C -1.858 174.234 176.094 -0.004 0.000 1.050 17 V CA -1.792 60.503 62.300 -0.008 0.000 0.981 17 V CB 0.638 32.454 31.823 -0.013 0.000 0.990 17 V HN 0.797 nan 8.190 nan 0.000 0.474 18 P HA 0.187 nan 4.420 nan 0.000 0.272 18 P C -0.341 176.965 177.300 0.010 0.000 1.230 18 P CA -0.227 62.879 63.100 0.010 0.000 0.788 18 P CB 0.460 32.168 31.700 0.013 0.000 0.949 19 N N 0.534 119.250 118.700 0.027 0.000 2.503 19 N HA 0.161 4.901 4.740 0.000 0.000 0.267 19 N C -0.144 175.392 175.510 0.044 0.000 1.214 19 N CA -0.605 52.461 53.050 0.027 0.000 0.959 19 N CB 0.436 38.978 38.487 0.093 0.000 1.142 19 N HN 0.295 nan 8.380 nan 0.000 0.455 20 I N 2.773 123.350 120.570 0.011 0.000 2.312 20 I HA 0.133 4.303 4.170 0.000 0.000 0.291 20 I C 0.285 176.492 176.117 0.150 0.000 1.031 20 I CA -0.272 61.051 61.300 0.039 0.000 1.293 20 I CB 0.083 38.079 38.000 -0.007 0.000 1.403 20 I HN 0.417 nan 8.210 nan 0.000 0.484 21 N N 3.646 122.449 118.700 0.172 0.000 2.445 21 N HA 0.156 4.896 4.740 0.000 0.000 0.264 21 N C 0.071 175.687 175.510 0.177 0.000 1.227 21 N CA -0.217 52.972 53.050 0.233 0.000 0.963 21 N CB 0.985 39.532 38.487 0.101 0.000 1.188 21 N HN 0.429 nan 8.380 nan 0.000 0.491 22 S N -0.361 115.423 115.700 0.139 0.000 2.572 22 S HA 0.203 4.673 4.470 0.000 0.000 0.279 22 S C 0.037 174.662 174.600 0.042 0.000 1.341 22 S CA -0.149 58.104 58.200 0.088 0.000 1.043 22 S CB 0.283 63.503 63.200 0.033 0.000 0.887 22 S HN 0.508 nan 8.310 nan 0.000 0.516 23 S N 2.984 118.705 115.700 0.036 0.000 2.549 23 S HA 0.593 5.063 4.470 0.000 0.000 0.280 23 S C -1.178 173.431 174.600 0.014 0.000 1.109 23 S CA -0.891 57.321 58.200 0.021 0.000 0.905 23 S CB 0.794 64.007 63.200 0.022 0.000 1.081 23 S HN 0.772 nan 8.310 nan 0.000 0.477 24 N N 1.863 120.568 118.700 0.008 0.000 2.453 24 N HA 0.599 5.339 4.740 0.000 0.000 0.290 24 N C -2.945 172.567 175.510 0.004 0.000 1.250 24 N CA -1.465 51.588 53.050 0.005 0.000 0.815 24 N CB 1.375 39.863 38.487 0.001 0.000 1.381 24 N HN 0.462 nan 8.380 nan 0.000 0.510 25 P HA 0.088 nan 4.420 nan 0.000 0.276 25 P C -0.391 176.910 177.300 0.001 0.000 1.253 25 P CA -0.011 63.090 63.100 0.002 0.000 0.766 25 P CB -0.118 31.583 31.700 0.002 0.000 0.845 26 T N -0.220 114.335 114.554 0.001 0.000 2.895 26 T HA 0.595 4.945 4.350 0.000 0.000 0.283 26 T C -0.315 174.385 174.700 -0.000 0.000 1.014 26 T CA -0.571 61.529 62.100 -0.000 0.000 1.037 26 T CB 0.789 69.657 68.868 -0.000 0.000 1.006 26 T HN 0.238 nan 8.240 nan 0.000 0.468 27 T N 2.284 116.837 114.554 -0.001 0.000 3.077 27 T HA 0.611 4.961 4.350 0.000 0.000 0.359 27 T C -0.401 174.299 174.700 -0.001 0.000 1.108 27 T CA -0.766 61.333 62.100 -0.001 0.000 1.170 27 T CB 0.346 69.213 68.868 -0.001 0.000 1.045 27 T HN 1.035 nan 8.240 nan 0.000 0.505 28 S N 1.654 117.353 115.700 -0.001 0.000 2.685 28 S HA 0.543 5.013 4.470 0.000 0.000 0.282 28 S C 0.464 175.063 174.600 -0.001 0.000 1.159 28 S CA -0.818 57.381 58.200 -0.001 0.000 0.833 28 S CB 1.756 64.955 63.200 -0.002 0.000 1.151 28 S HN 0.261 nan 8.310 nan 0.000 0.485 29 N N 0.653 119.352 118.700 -0.002 0.000 2.416 29 N HA 0.099 4.840 4.740 0.000 0.000 0.177 29 N C 0.163 175.672 175.510 -0.002 0.000 1.036 29 N CA 0.795 53.844 53.050 -0.001 0.000 0.901 29 N CB 0.130 38.616 38.487 -0.002 0.000 0.976 29 N HN 0.724 nan 8.380 nan 0.000 0.444 30 S N -0.154 115.545 115.700 -0.002 0.000 2.430 30 S HA 0.623 5.093 4.470 0.000 0.000 0.289 30 S C -0.213 174.386 174.600 -0.002 0.000 1.143 30 S CA -0.973 57.225 58.200 -0.002 0.000 1.067 30 S CB 1.646 64.844 63.200 -0.003 0.000 0.964 30 S HN 0.226 nan 8.310 nan 0.000 0.485 31 A N 5.217 128.037 122.820 -0.002 0.000 2.736 31 A HA 0.538 4.858 4.320 0.000 0.000 0.335 31 A C -0.982 176.601 177.584 -0.001 0.000 1.446 31 A CA -1.687 50.349 52.037 -0.001 0.000 1.028 31 A CB -0.106 18.894 19.000 -0.000 0.000 1.154 31 A HN 0.726 nan 8.150 nan 0.000 0.507 32 P HA -0.186 nan 4.420 nan 0.000 0.219 32 P C 1.423 178.723 177.300 -0.000 0.000 1.146 32 P CA 1.725 64.824 63.100 -0.002 0.000 0.808 32 P CB 0.235 31.934 31.700 -0.002 0.000 0.779 33 A N -0.397 122.423 122.820 0.000 0.000 2.015 33 A HA -0.019 4.301 4.320 0.000 0.000 0.219 33 A C 1.451 179.037 177.584 0.002 0.000 1.163 33 A CA 0.567 52.605 52.037 0.001 0.000 0.646 33 A CB -1.018 17.983 19.000 0.001 0.000 0.806 33 A HN 0.179 nan 8.150 nan 0.000 0.448 34 L N 0.505 121.729 121.223 0.002 0.000 2.290 34 L HA 0.447 4.787 4.340 0.000 0.000 0.284 34 L C -0.214 176.659 176.870 0.004 0.000 1.078 34 L CA -0.341 54.501 54.840 0.003 0.000 0.815 34 L CB 1.079 43.139 42.059 0.002 0.000 1.162 34 L HN 0.343 nan 8.230 nan 0.000 0.435 35 D N 1.805 122.209 120.400 0.007 0.000 2.838 35 D HA 0.717 5.357 4.640 0.000 0.000 0.334 35 D C -1.670 174.639 176.300 0.016 0.000 1.315 35 D CA -0.385 53.622 54.000 0.011 0.000 0.917 35 D CB 1.772 42.581 40.800 0.014 0.000 1.435 35 D HN 0.441 nan 8.370 nan 0.000 0.517 36 A N -0.085 122.749 122.820 0.024 0.000 2.375 36 A HA 0.673 4.993 4.320 0.000 0.000 0.291 36 A C -0.010 177.597 177.584 0.038 0.000 1.160 36 A CA 0.110 52.163 52.037 0.027 0.000 0.747 36 A CB 1.203 20.220 19.000 0.028 0.000 1.170 36 A HN 0.564 nan 8.150 nan 0.000 0.458 37 A N 1.912 124.748 122.820 0.027 0.000 2.238 37 A HA 0.187 4.507 4.320 0.000 0.000 0.208 37 A C 1.328 178.921 177.584 0.015 0.000 1.177 37 A CA 1.021 53.074 52.037 0.026 0.000 0.804 37 A CB -0.212 18.796 19.000 0.014 0.000 0.823 37 A HN 0.811 nan 8.150 nan 0.000 0.482 38 E N -0.058 120.151 120.200 0.015 0.000 2.160 38 E HA -0.156 4.194 4.350 0.000 0.000 0.195 38 E C 2.148 178.749 176.600 0.002 0.000 0.991 38 E CA 1.790 58.194 56.400 0.006 0.000 0.810 38 E CB -0.433 29.273 29.700 0.010 0.000 0.742 38 E HN 0.789 nan 8.360 nan 0.000 0.466 39 T N -3.044 111.526 114.554 0.026 0.000 2.977 39 T HA -0.058 4.292 4.350 0.000 0.000 0.271 39 T C 1.739 176.374 174.700 -0.107 0.000 1.105 39 T CA 0.838 62.960 62.100 0.036 0.000 1.116 39 T CB -0.321 68.670 68.868 0.205 0.000 0.878 39 T HN 0.322 nan 8.240 nan 0.000 0.509 40 G N 0.619 109.362 108.800 -0.094 0.000 2.143 40 G HA2 -0.224 3.736 3.960 0.000 0.000 0.249 40 G HA3 -0.224 3.736 3.960 0.000 0.000 0.249 40 G C -0.155 174.613 174.900 -0.221 0.000 0.981 40 G CA 0.217 45.222 45.100 -0.158 0.000 0.665 40 G HN 0.806 nan 8.290 nan 0.000 0.528 41 H N 0.182 119.254 119.070 0.003 0.000 2.463 41 H HA 0.598 5.154 4.556 0.000 0.000 0.332 41 H C 0.362 175.690 175.328 0.000 0.000 1.127 41 H CA 0.028 56.078 56.048 0.003 0.000 1.238 41 H CB 1.344 31.108 29.762 0.004 0.000 1.478 41 H HN 0.125 nan 8.280 nan 0.000 0.499 42 T N 1.709 116.340 114.554 0.127 0.000 2.897 42 T HA 0.073 4.423 4.350 0.000 0.000 0.294 42 T C 0.547 175.281 174.700 0.058 0.000 1.004 42 T CA -0.432 61.706 62.100 0.065 0.000 1.106 42 T CB 0.953 69.845 68.868 0.040 0.000 0.949 42 T HN 0.522 nan 8.240 nan 0.000 0.520 43 S N 1.255 116.976 115.700 0.035 0.000 2.566 43 S HA 0.046 4.516 4.470 0.000 0.000 0.280 43 S C 1.265 175.873 174.600 0.014 0.000 1.343 43 S CA -0.296 57.917 58.200 0.022 0.000 1.036 43 S CB 0.441 63.649 63.200 0.014 0.000 0.866 43 S HN 0.706 nan 8.310 nan 0.000 0.526 44 S N 2.313 118.016 115.700 0.005 0.000 2.554 44 S HA 0.223 4.693 4.470 0.000 0.000 0.226 44 S C -0.141 174.460 174.600 0.000 0.000 0.980 44 S CA -0.461 57.740 58.200 0.001 0.000 0.939 44 S CB -0.013 63.183 63.200 -0.008 0.000 0.832 44 S HN 0.544 nan 8.310 nan 0.000 0.486 45 V N 3.322 123.237 119.914 0.002 0.000 2.585 45 V HA 0.216 4.336 4.120 0.000 0.000 0.296 45 V C 0.165 176.261 176.094 0.002 0.000 1.035 45 V CA 0.152 62.453 62.300 0.002 0.000 1.084 45 V CB 0.812 32.636 31.823 0.002 0.000 0.953 45 V HN 0.362 nan 8.190 nan 0.000 0.483 46 Q N 5.596 125.398 119.800 0.003 0.000 2.378 46 Q HA 0.427 4.767 4.340 0.000 0.000 0.276 46 Q C -1.686 174.318 176.000 0.005 0.000 1.083 46 Q CA -2.432 53.373 55.803 0.004 0.000 0.856 46 Q CB 0.978 29.720 28.738 0.007 0.000 1.383 46 Q HN 0.259 nan 8.270 nan 0.000 0.458 47 P HA -0.197 nan 4.420 nan 0.000 0.216 47 P C 0.259 177.564 177.300 0.009 0.000 1.154 47 P CA 1.540 64.644 63.100 0.006 0.000 0.865 47 P CB 0.411 32.114 31.700 0.006 0.000 0.789 48 E N -0.748 119.461 120.200 0.014 0.000 2.265 48 E HA -0.159 4.191 4.350 0.000 0.000 0.196 48 E C 1.544 178.150 176.600 0.010 0.000 0.996 48 E CA 1.017 57.427 56.400 0.016 0.000 0.832 48 E CB -0.685 29.028 29.700 0.021 0.000 0.756 48 E HN 0.395 nan 8.360 nan 0.000 0.491 49 D N -0.517 119.887 120.400 0.007 0.000 2.249 49 D HA -0.033 4.607 4.640 0.000 0.000 0.205 49 D C 1.544 177.846 176.300 0.004 0.000 0.962 49 D CA 0.737 54.739 54.000 0.004 0.000 0.860 49 D CB 0.412 41.214 40.800 0.003 0.000 0.955 49 D HN 0.103 nan 8.370 nan 0.000 0.505 50 V N 0.982 120.899 119.914 0.004 0.000 3.431 50 V HA 0.151 4.271 4.120 0.000 0.000 0.253 50 V C 0.970 177.066 176.094 0.003 0.000 1.184 50 V CA 0.265 62.567 62.300 0.003 0.000 1.104 50 V CB 0.389 32.213 31.823 0.002 0.000 0.799 50 V HN 0.107 nan 8.190 nan 0.000 0.462 51 I N -3.474 117.099 120.570 0.005 0.000 3.074 51 I HA 0.569 4.739 4.170 0.000 0.000 0.310 51 I C -0.499 175.623 176.117 0.008 0.000 1.153 51 I CA -0.803 60.500 61.300 0.006 0.000 0.993 51 I CB 2.233 40.236 38.000 0.005 0.000 1.237 51 I HN -0.196 nan 8.210 nan 0.000 0.443 52 E N 2.618 122.823 120.200 0.009 0.000 1.932 52 E HA 0.158 4.508 4.350 0.000 0.000 0.275 52 E C -0.638 175.972 176.600 0.016 0.000 1.159 52 E CA -0.143 56.264 56.400 0.012 0.000 0.905 52 E CB 0.761 30.467 29.700 0.010 0.000 1.059 52 E HN 0.557 nan 8.360 nan 0.000 0.400 53 T N 2.682 117.249 114.554 0.021 0.000 2.910 53 T HA 0.131 4.481 4.350 0.000 0.000 0.293 53 T C 0.079 174.805 174.700 0.044 0.000 1.015 53 T CA -0.449 61.668 62.100 0.028 0.000 1.094 53 T CB 0.672 69.558 68.868 0.030 0.000 0.968 53 T HN 0.270 nan 8.240 nan 0.000 0.521 54 R N 2.531 123.056 120.500 0.042 0.000 2.457 54 R HA 0.177 4.517 4.340 0.000 0.000 0.284 54 R C -1.126 175.230 176.300 0.093 0.000 1.024 54 R CA -0.504 55.630 56.100 0.057 0.000 1.025 54 R CB 0.525 30.839 30.300 0.024 0.000 1.063 54 R HN 0.684 nan 8.270 nan 0.000 0.493 55 Y N 4.263 124.561 120.300 -0.003 0.000 2.486 55 Y HA 0.226 4.776 4.550 0.000 0.000 0.348 55 Y C -1.075 174.823 175.900 -0.003 0.000 1.000 55 Y CA -0.241 57.857 58.100 -0.003 0.000 1.253 55 Y CB 0.487 38.945 38.460 -0.003 0.000 1.140 55 Y HN 0.163 nan 8.280 nan 0.000 0.526 56 V N 6.793 126.417 119.914 -0.484 0.000 2.495 56 V HA 0.295 4.416 4.120 0.000 0.000 0.298 56 V C -0.490 175.258 176.094 -0.577 0.000 1.031 56 V CA -1.030 60.998 62.300 -0.452 0.000 0.871 56 V CB 1.781 33.487 31.823 -0.196 0.000 0.988 56 V HN 0.598 nan 8.190 nan 0.000 0.432 57 Q N 2.737 122.248 119.800 -0.482 0.000 2.571 57 Q HA 0.272 4.612 4.340 0.000 0.000 0.222 57 Q C 0.467 176.376 176.000 -0.152 0.000 1.167 57 Q CA -0.303 55.316 55.803 -0.306 0.000 0.966 57 Q CB 0.854 29.465 28.738 -0.211 0.000 1.274 57 Q HN 0.970 nan 8.270 nan 0.000 0.552 58 T N -1.092 113.393 114.554 -0.115 0.000 2.940 58 T HA 0.165 4.515 4.350 0.000 0.000 0.309 58 T C 0.500 175.173 174.700 -0.045 0.000 1.056 58 T CA -0.528 61.531 62.100 -0.069 0.000 1.137 58 T CB 0.851 69.689 68.868 -0.050 0.000 0.976 58 T HN 0.376 nan 8.240 nan 0.000 0.547 59 S N 1.762 117.440 115.700 -0.036 0.000 2.300 59 S HA 0.395 4.865 4.470 0.000 0.000 0.172 59 S C -0.810 173.778 174.600 -0.020 0.000 1.484 59 S CA -1.013 57.172 58.200 -0.025 0.000 1.265 59 S CB 0.087 63.272 63.200 -0.025 0.000 1.313 59 S HN 0.773 nan 8.310 nan 0.000 0.387 60 Q N 1.138 120.927 119.800 -0.018 0.000 2.333 60 Q HA 0.649 4.989 4.340 0.000 0.000 0.267 60 Q C -0.299 175.694 176.000 -0.012 0.000 1.012 60 Q CA -0.293 55.501 55.803 -0.016 0.000 0.824 60 Q CB 1.941 30.668 28.738 -0.018 0.000 1.290 60 Q HN 0.398 nan 8.270 nan 0.000 0.449 61 T N 0.666 115.213 114.554 -0.011 0.000 2.918 61 T HA 0.390 4.740 4.350 0.000 0.000 0.283 61 T C 0.317 175.010 174.700 -0.011 0.000 1.001 61 T CA -0.339 61.756 62.100 -0.009 0.000 1.041 61 T CB 0.620 69.484 68.868 -0.007 0.000 1.028 61 T HN 0.577 nan 8.240 nan 0.000 0.511 62 R N 1.203 121.696 120.500 -0.011 0.000 2.577 62 R HA 0.179 4.519 4.340 0.000 0.000 0.344 62 R C 0.663 176.955 176.300 -0.013 0.000 1.037 62 R CA -0.193 55.899 56.100 -0.014 0.000 1.102 62 R CB 0.283 30.573 30.300 -0.017 0.000 1.313 62 R HN 0.582 nan 8.270 nan 0.000 0.561 63 D N 1.239 121.634 120.400 -0.008 0.000 2.104 63 D HA -0.230 4.410 4.640 0.000 0.000 0.194 63 D C 1.359 177.659 176.300 0.000 0.000 0.994 63 D CA 1.292 55.288 54.000 -0.005 0.000 0.830 63 D CB 0.155 40.953 40.800 -0.003 0.000 0.959 63 D HN 0.305 nan 8.370 nan 0.000 0.452 64 E N -0.532 119.670 120.200 0.003 0.000 2.333 64 E HA -0.072 4.278 4.350 0.000 0.000 0.198 64 E C 1.451 178.067 176.600 0.026 0.000 1.007 64 E CA 0.377 56.787 56.400 0.016 0.000 0.845 64 E CB 0.021 29.730 29.700 0.014 0.000 0.766 64 E HN 0.267 nan 8.360 nan 0.000 0.507 65 M N 0.493 120.094 119.600 0.001 0.000 2.494 65 M HA 0.037 4.517 4.480 0.000 0.000 0.232 65 M C 0.646 176.930 176.300 -0.027 0.000 1.137 65 M CA -0.206 55.080 55.300 -0.024 0.000 1.012 65 M CB 0.565 33.136 32.600 -0.047 0.000 1.567 65 M HN -0.041 nan 8.290 nan 0.000 0.486 66 S N -0.165 115.533 115.700 -0.003 0.000 2.600 66 S HA 0.236 4.706 4.470 0.000 0.000 0.265 66 S C 1.083 175.691 174.600 0.014 0.000 1.325 66 S CA -0.710 57.483 58.200 -0.012 0.000 1.002 66 S CB 0.976 64.167 63.200 -0.014 0.000 0.921 66 S HN 0.352 nan 8.310 nan 0.000 0.554 67 L N 0.201 121.408 121.223 -0.027 0.000 2.093 67 L HA -0.074 4.266 4.340 0.000 0.000 0.208 67 L C 2.892 179.752 176.870 -0.016 0.000 1.085 67 L CA 1.808 56.632 54.840 -0.026 0.000 0.755 67 L CB -0.820 41.133 42.059 -0.177 0.000 0.904 67 L HN 0.829 nan 8.230 nan 0.000 0.435 68 E N 0.093 120.274 120.200 -0.033 0.000 2.085 68 E HA -0.240 4.110 4.350 0.000 0.000 0.194 68 E C 2.342 178.927 176.600 -0.026 0.000 0.994 68 E CA 1.786 58.165 56.400 -0.034 0.000 0.801 68 E CB -0.075 29.614 29.700 -0.019 0.000 0.743 68 E HN 0.269 nan 8.360 nan 0.000 0.453 69 S N -1.360 114.345 115.700 0.010 0.000 2.371 69 S HA -0.106 4.364 4.470 0.000 0.000 0.224 69 S C 1.838 176.469 174.600 0.052 0.000 1.029 69 S CA 0.929 59.142 58.200 0.022 0.000 0.978 69 S CB -0.560 62.663 63.200 0.037 0.000 0.833 69 S HN 0.412 nan 8.310 nan 0.000 0.466 70 F N 1.983 121.884 119.950 -0.082 0.000 2.113 70 F HA 0.184 4.711 4.527 0.000 0.000 0.297 70 F C 1.756 177.472 175.800 -0.139 0.000 1.103 70 F CA 1.463 59.411 58.000 -0.088 0.000 1.248 70 F CB -0.276 38.686 39.000 -0.063 0.000 0.999 70 F HN 0.201 nan 8.300 nan 0.000 0.475 71 L N -0.726 120.357 121.223 -0.232 0.000 2.446 71 L HA 0.169 4.509 4.340 0.000 0.000 0.219 71 L C 1.832 178.547 176.870 -0.258 0.000 1.116 71 L CA 0.553 55.134 54.840 -0.433 0.000 0.844 71 L CB -0.905 40.873 42.059 -0.469 0.000 0.970 71 L HN 0.195 nan 8.230 nan 0.000 0.457 72 G N 1.301 109.999 108.800 -0.169 0.000 3.353 72 G HA2 0.212 4.172 3.960 0.000 0.000 0.247 72 G HA3 0.212 4.172 3.960 0.000 0.000 0.247 72 G C 0.153 174.978 174.900 -0.124 0.000 1.025 72 G CA -0.159 44.860 45.100 -0.136 0.000 1.863 72 G HN 0.196 nan 8.290 nan 0.000 0.635 73 R N -0.169 120.250 120.500 -0.134 0.000 2.621 73 R HA 0.391 4.731 4.340 0.000 0.000 0.284 73 R C -0.579 175.676 176.300 -0.074 0.000 0.998 73 R CA -0.553 55.483 56.100 -0.108 0.000 0.895 73 R CB 1.837 32.061 30.300 -0.125 0.000 1.195 73 R HN 0.151 nan 8.270 nan 0.000 0.450 74 S N 0.755 116.421 115.700 -0.057 0.000 2.505 74 S HA 0.488 4.958 4.470 0.000 0.000 0.276 74 S C -0.190 174.467 174.600 0.095 0.000 1.274 74 S CA -0.162 58.041 58.200 0.005 0.000 1.053 74 S CB 0.867 64.049 63.200 -0.031 0.000 0.919 74 S HN 0.688 nan 8.310 nan 0.000 0.490 75 G N 1.535 110.423 108.800 0.146 0.000 2.563 75 G HA2 0.438 4.398 3.960 0.000 0.000 0.302 75 G HA3 0.438 4.398 3.960 0.000 0.000 0.302 75 G C -0.819 174.087 174.900 0.010 0.000 1.301 75 G CA -0.544 44.635 45.100 0.132 0.000 0.965 75 G HN 0.785 nan 8.290 nan 0.000 0.480 76 C N 2.000 121.186 119.300 -0.190 0.000 2.632 76 C HA 0.403 4.863 4.460 0.000 0.000 0.415 76 C C 1.770 176.571 174.990 -0.316 0.000 1.332 76 C CA -0.109 58.548 59.018 -0.601 0.000 1.874 76 C CB -1.534 25.862 27.740 -0.574 0.000 2.596 76 C HN 0.601 nan 8.230 nan 0.000 0.590 77 I N 1.449 121.832 120.570 -0.312 0.000 4.288 77 I HA 0.442 4.612 4.170 0.000 0.000 0.331 77 I C -0.003 176.008 176.117 -0.176 0.000 1.322 77 I CA 0.107 61.311 61.300 -0.160 0.000 1.149 77 I CB -0.157 37.806 38.000 -0.062 0.000 1.112 77 I HN 0.718 nan 8.210 nan 0.000 0.403 78 H N 1.280 120.057 119.070 -0.488 0.000 3.121 78 H HA 0.446 5.002 4.556 0.000 0.000 0.337 78 H C -1.796 173.207 175.328 -0.542 0.000 1.198 78 H CA -0.607 55.028 56.048 -0.688 0.000 1.274 78 H CB 1.751 30.689 29.762 -1.373 0.000 1.954 78 H HN 0.190 nan 8.280 nan 0.000 0.531 79 E N 2.949 122.511 120.200 -1.064 0.000 2.186 79 E HA 0.284 4.634 4.350 0.000 0.000 0.255 79 E C -0.977 175.075 176.600 -0.914 0.000 0.881 79 E CA -0.765 55.194 56.400 -0.735 0.000 0.752 79 E CB 1.767 31.203 29.700 -0.440 0.000 1.176 79 E HN 0.380 nan 8.360 nan 0.000 0.421 80 S N 3.813 119.119 115.700 -0.657 0.000 2.410 80 S HA 0.201 4.671 4.470 0.000 0.000 0.304 80 S C -0.328 174.171 174.600 -0.168 0.000 1.095 80 S CA -0.671 57.320 58.200 -0.348 0.000 1.089 80 S CB 0.332 63.518 63.200 -0.024 0.000 0.968 80 S HN 0.395 nan 8.310 nan 0.000 0.480 81 K N 5.177 125.482 120.400 -0.157 0.000 2.240 81 K HA 0.447 4.767 4.320 0.000 0.000 0.271 81 K C -1.075 175.459 176.600 -0.110 0.000 1.018 81 K CA -0.590 55.624 56.287 -0.122 0.000 0.874 81 K CB 0.794 33.208 32.500 -0.143 0.000 1.098 81 K HN 0.711 nan 8.250 nan 0.000 0.458 82 L N 4.852 126.024 121.223 -0.085 0.000 2.294 82 L HA 0.344 4.684 4.340 0.000 0.000 0.283 82 L C -0.929 175.864 176.870 -0.128 0.000 1.015 82 L CA -0.474 54.310 54.840 -0.093 0.000 0.831 82 L CB 1.156 43.190 42.059 -0.041 0.000 1.217 82 L HN 0.769 nan 8.230 nan 0.000 0.420 83 E N 4.210 124.278 120.200 -0.219 0.000 2.044 83 E HA 0.189 4.539 4.350 0.000 0.000 0.282 83 E C -0.595 175.967 176.600 -0.065 0.000 1.031 83 E CA -0.542 55.684 56.400 -0.289 0.000 0.824 83 E CB 1.921 31.329 29.700 -0.488 0.000 1.076 83 E HN 0.357 nan 8.360 nan 0.000 0.395 84 V N 3.724 123.682 119.914 0.073 0.000 2.479 84 V HA -0.005 4.115 4.120 0.000 0.000 0.281 84 V C 0.636 176.772 176.094 0.070 0.000 1.031 84 V CA 0.343 62.680 62.300 0.061 0.000 1.038 84 V CB 0.975 32.894 31.823 0.159 0.000 0.981 84 V HN 0.611 nan 8.190 nan 0.000 0.478 85 T N 5.823 120.380 114.554 0.005 0.000 2.795 85 T HA 0.475 4.825 4.350 0.000 0.000 0.282 85 T C 0.796 175.550 174.700 0.089 0.000 0.980 85 T CA -0.570 61.551 62.100 0.035 0.000 1.012 85 T CB 0.725 69.597 68.868 0.005 0.000 0.936 85 T HN 0.500 nan 8.240 nan 0.000 0.457 86 L N 3.838 125.120 121.223 0.099 0.000 2.477 86 L HA 0.239 4.579 4.340 0.000 0.000 0.220 86 L C 2.739 179.671 176.870 0.103 0.000 1.106 86 L CA 0.421 55.334 54.840 0.123 0.000 0.851 86 L CB -0.542 41.519 42.059 0.002 0.000 0.994 86 L HN 0.791 nan 8.230 nan 0.000 0.462 87 A N 0.427 123.289 122.820 0.070 0.000 1.832 87 A HA -0.096 4.224 4.320 0.000 0.000 0.214 87 A C 1.217 178.846 177.584 0.075 0.000 1.200 87 A CA 1.190 53.260 52.037 0.055 0.000 0.610 87 A CB -0.291 18.732 19.000 0.038 0.000 0.842 87 A HN 0.368 nan 8.150 nan 0.000 0.444 88 N N -0.691 118.053 118.700 0.073 0.000 3.228 88 N HA 0.207 4.947 4.740 0.000 0.000 0.289 88 N C -0.055 175.512 175.510 0.094 0.000 1.419 88 N CA -0.144 52.954 53.050 0.080 0.000 1.088 88 N CB 0.528 39.049 38.487 0.056 0.000 1.357 88 N HN 0.509 nan 8.380 nan 0.000 0.504 89 Y N 1.846 122.152 120.300 0.010 0.000 2.151 89 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 89 Y C 1.445 177.369 175.900 0.040 0.000 1.166 89 Y CA 1.892 59.998 58.100 0.010 0.000 1.163 89 Y CB 0.326 38.775 38.460 -0.018 0.000 0.974 89 Y HN 0.273 nan 8.280 nan 0.000 0.511 90 N N -0.810 117.976 118.700 0.144 0.000 2.392 90 N HA -0.032 4.708 4.740 0.000 0.000 0.177 90 N C 1.532 177.097 175.510 0.091 0.000 1.066 90 N CA 0.502 53.612 53.050 0.100 0.000 0.895 90 N CB -0.103 38.463 38.487 0.133 0.000 0.988 90 N HN 0.268 nan 8.380 nan 0.000 0.457 91 K N 0.414 120.871 120.400 0.095 0.000 2.103 91 K HA 0.011 4.331 4.320 0.000 0.000 0.204 91 K C 0.488 177.208 176.600 0.200 0.000 1.052 91 K CA 1.096 57.456 56.287 0.123 0.000 0.945 91 K CB 0.362 32.919 32.500 0.095 0.000 0.722 91 K HN 0.220 nan 8.250 nan 0.000 0.443 92 E N -0.848 119.436 120.200 0.140 0.000 3.446 92 E HA 0.202 4.552 4.350 0.000 0.000 0.229 92 E C -0.637 176.040 176.600 0.129 0.000 0.740 92 E CA -0.549 55.941 56.400 0.150 0.000 1.531 92 E CB 0.627 30.325 29.700 -0.004 0.000 1.891 92 E HN 0.106 nan 8.360 nan 0.000 0.383 93 N N -0.175 118.484 118.700 -0.067 0.000 2.758 93 N HA -0.203 4.537 4.740 0.000 0.000 0.248 93 N C -1.416 174.104 175.510 0.017 0.000 1.076 93 N CA 0.611 53.591 53.050 -0.117 0.000 0.696 93 N CB -1.334 36.970 38.487 -0.305 0.000 0.979 93 N HN 0.241 nan 8.380 nan 0.000 0.550 94 F N -2.396 117.531 119.950 -0.037 0.000 2.662 94 F HA 0.794 5.321 4.527 0.000 0.000 0.312 94 F C -0.322 175.531 175.800 0.088 0.000 1.113 94 F CA -0.643 57.383 58.000 0.044 0.000 0.951 94 F CB 1.229 40.358 39.000 0.216 0.000 1.344 94 F HN -0.097 nan 8.300 nan 0.000 0.462 95 T N -0.401 114.247 114.554 0.156 0.000 2.906 95 T HA 0.846 5.197 4.350 0.000 0.000 0.295 95 T C -1.667 173.204 174.700 0.286 0.000 1.075 95 T CA -0.864 61.274 62.100 0.064 0.000 1.005 95 T CB 1.656 70.583 68.868 0.098 0.000 1.136 95 T HN 0.867 nan 8.240 nan 0.000 0.498 96 V N 1.473 121.521 119.914 0.224 0.000 2.760 96 V HA 0.758 4.878 4.120 0.000 0.000 0.309 96 V C -1.657 174.601 176.094 0.274 0.000 1.077 96 V CA -0.787 61.665 62.300 0.254 0.000 0.910 96 V CB 1.951 33.905 31.823 0.217 0.000 1.008 96 V HN 1.051 nan 8.190 nan 0.000 0.424 97 W N 4.528 125.836 121.300 0.014 0.000 2.968 97 W HA 0.763 5.423 4.660 0.000 0.000 0.337 97 W C -0.312 176.152 176.519 -0.091 0.000 1.060 97 W CA -0.836 56.455 57.345 -0.090 0.000 1.240 97 W CB 1.578 30.859 29.460 -0.298 0.000 1.370 97 W HN 0.792 nan 8.180 nan 0.000 0.459 98 A N 7.159 129.633 122.820 -0.578 0.000 2.438 98 A HA 0.417 4.737 4.320 0.000 0.000 0.280 98 A C 0.001 176.798 177.584 -1.312 0.000 1.160 98 A CA -0.205 51.449 52.037 -0.639 0.000 0.821 98 A CB -0.350 18.421 19.000 -0.381 0.000 1.101 98 A HN 0.630 nan 8.150 nan 0.000 0.515 99 I N 3.221 123.111 120.570 -1.132 0.000 2.775 99 I HA 0.109 4.279 4.170 0.000 0.000 0.290 99 I C 0.552 176.170 176.117 -0.833 0.000 1.203 99 I CA 0.966 61.466 61.300 -1.332 0.000 1.433 99 I CB 0.172 37.842 38.000 -0.550 0.000 1.354 99 I HN 0.985 nan 8.210 nan 0.000 0.579 100 N N 4.360 122.638 118.700 -0.704 0.000 3.322 100 N HA 0.251 4.991 4.740 0.000 0.000 0.233 100 N C -1.083 174.310 175.510 -0.195 0.000 1.399 100 N CA -0.859 51.986 53.050 -0.342 0.000 0.894 100 N CB 0.644 38.967 38.487 -0.273 0.000 1.440 100 N HN 0.388 nan 8.380 nan 0.000 0.503 101 L N 0.283 121.341 121.223 -0.275 0.000 2.928 101 L HA 0.296 4.636 4.340 0.000 0.000 0.246 101 L C 0.673 177.383 176.870 -0.268 0.000 1.239 101 L CA -0.105 54.564 54.840 -0.286 0.000 1.035 101 L CB -0.098 41.688 42.059 -0.456 0.000 1.360 101 L HN 0.584 nan 8.230 nan 0.000 0.529 102 Q N -0.452 119.178 119.800 -0.284 0.000 2.319 102 Q HA 0.056 4.396 4.340 0.000 0.000 0.209 102 Q C 0.899 176.733 176.000 -0.277 0.000 0.884 102 Q CA 0.345 55.927 55.803 -0.369 0.000 0.938 102 Q CB 0.777 29.177 28.738 -0.564 0.000 1.098 102 Q HN 0.548 nan 8.270 nan 0.000 0.517 103 E N -0.065 120.059 120.200 -0.127 0.000 2.474 103 E HA 0.130 4.481 4.350 0.000 0.000 0.194 103 E C 0.115 176.674 176.600 -0.067 0.000 1.041 103 E CA 0.297 56.663 56.400 -0.058 0.000 0.874 103 E CB 0.552 30.297 29.700 0.075 0.000 0.914 103 E HN 0.119 nan 8.360 nan 0.000 0.498 104 M N -0.242 119.302 119.600 -0.092 0.000 2.197 104 M HA 0.362 4.842 4.480 0.000 0.000 0.301 104 M C 0.507 176.775 176.300 -0.054 0.000 0.987 104 M CA -0.367 54.892 55.300 -0.068 0.000 0.921 104 M CB 1.656 34.207 32.600 -0.082 0.000 1.569 104 M HN -0.063 nan 8.290 nan 0.000 0.431 105 A N 3.001 125.831 122.820 0.017 0.000 1.883 105 A HA -0.186 4.134 4.320 0.000 0.000 0.217 105 A C 1.800 179.460 177.584 0.126 0.000 1.186 105 A CA 1.757 53.870 52.037 0.127 0.000 0.624 105 A CB -0.396 18.736 19.000 0.221 0.000 0.822 105 A HN 0.904 nan 8.150 nan 0.000 0.444 106 Q N -0.816 119.026 119.800 0.071 0.000 2.061 106 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 106 Q C 2.082 178.118 176.000 0.061 0.000 0.984 106 Q CA 1.439 57.278 55.803 0.059 0.000 0.846 106 Q CB -0.313 28.439 28.738 0.024 0.000 0.902 106 Q HN 0.622 nan 8.270 nan 0.000 0.421 107 I N 0.397 121.002 120.570 0.058 0.000 2.233 107 I HA -0.210 3.960 4.170 0.000 0.000 0.243 107 I C 2.497 178.747 176.117 0.222 0.000 1.093 107 I CA 1.172 62.552 61.300 0.134 0.000 1.380 107 I CB -0.914 37.142 38.000 0.094 0.000 1.067 107 I HN 0.237 nan 8.210 nan 0.000 0.413 108 R N 1.059 121.605 120.500 0.077 0.000 2.094 108 R HA -0.223 4.117 4.340 0.000 0.000 0.239 108 R C 2.492 178.896 176.300 0.174 0.000 1.137 108 R CA 1.849 57.960 56.100 0.018 0.000 0.943 108 R CB -0.261 29.866 30.300 -0.290 0.000 0.850 108 R HN 0.160 nan 8.270 nan 0.000 0.433 109 R N 0.430 121.076 120.500 0.244 0.000 2.105 109 R HA -0.138 4.202 4.340 0.000 0.000 0.239 109 R C 2.038 178.474 176.300 0.228 0.000 1.135 109 R CA 1.918 58.198 56.100 0.301 0.000 0.967 109 R CB 0.053 30.514 30.300 0.268 0.000 0.861 109 R HN 0.217 nan 8.270 nan 0.000 0.442 110 K N -0.869 119.631 120.400 0.167 0.000 2.057 110 K HA -0.104 4.216 4.320 0.000 0.000 0.206 110 K C 1.780 178.458 176.600 0.130 0.000 1.050 110 K CA 1.456 57.802 56.287 0.098 0.000 0.935 110 K CB -0.095 32.245 32.500 -0.268 0.000 0.715 110 K HN 0.119 nan 8.250 nan 0.000 0.439 111 F N 1.634 121.705 119.950 0.202 0.000 2.325 111 F HA -0.048 4.479 4.527 0.000 0.000 0.299 111 F C 1.613 177.627 175.800 0.356 0.000 1.090 111 F CA 0.945 59.126 58.000 0.301 0.000 1.392 111 F CB 0.000 39.100 39.000 0.167 0.000 1.053 111 F HN 0.011 nan 8.300 nan 0.000 0.521 112 E N 0.034 120.482 120.200 0.413 0.000 2.485 112 E HA -0.073 4.277 4.350 0.000 0.000 0.194 112 E C 1.438 178.229 176.600 0.318 0.000 1.098 112 E CA -0.052 56.609 56.400 0.435 0.000 0.878 112 E CB -0.071 29.872 29.700 0.405 0.000 0.939 112 E HN 0.254 nan 8.360 nan 0.000 0.503 113 L N -0.151 121.099 121.223 0.045 0.000 2.554 113 L HA 0.115 4.455 4.340 0.000 0.000 0.226 113 L C -0.178 176.217 176.870 -0.793 0.000 1.137 113 L CA 0.975 55.569 54.840 -0.409 0.000 0.863 113 L CB -0.060 41.611 42.059 -0.645 0.000 0.985 113 L HN -0.043 nan 8.230 nan 0.000 0.451 114 F N -2.799 117.298 119.950 0.245 0.000 2.577 114 F HA 0.337 4.864 4.527 0.000 0.000 0.318 114 F C 1.600 177.567 175.800 0.279 0.000 1.065 114 F CA -0.687 57.450 58.000 0.228 0.000 0.929 114 F CB 1.050 40.199 39.000 0.247 0.000 1.237 114 F HN -0.425 nan 8.300 nan 0.000 0.468 115 T N -0.575 114.170 114.554 0.318 0.000 2.894 115 T HA -0.010 4.340 4.350 0.000 0.000 0.258 115 T C -0.587 174.087 174.700 -0.043 0.000 1.043 115 T CA 1.321 63.455 62.100 0.058 0.000 1.141 115 T CB -0.178 68.492 68.868 -0.332 0.000 0.873 115 T HN 0.298 nan 8.240 nan 0.000 0.449 116 Y N 1.241 121.832 120.300 0.485 0.000 2.425 116 Y HA 0.552 5.102 4.550 0.000 0.000 0.344 116 Y C 0.270 176.532 175.900 0.603 0.000 0.969 116 Y CA -1.651 56.702 58.100 0.421 0.000 1.052 116 Y CB 1.631 40.208 38.460 0.196 0.000 1.215 116 Y HN -0.035 nan 8.280 nan 0.000 0.451 117 T N 0.156 115.135 114.554 0.707 0.000 2.906 117 T HA 0.805 5.155 4.350 0.000 0.000 0.295 117 T C -1.128 173.878 174.700 0.510 0.000 1.075 117 T CA -1.139 61.359 62.100 0.663 0.000 1.005 117 T CB 2.648 72.011 68.868 0.825 0.000 1.136 117 T HN 0.746 nan 8.240 nan 0.000 0.498 118 R N 1.326 122.031 120.500 0.342 0.000 2.522 118 R HA 0.663 5.003 4.340 0.000 0.000 0.283 118 R C -1.813 174.501 176.300 0.023 0.000 1.074 118 R CA -0.879 55.085 56.100 -0.226 0.000 0.925 118 R CB 1.192 31.288 30.300 -0.340 0.000 1.205 118 R HN 0.818 nan 8.270 nan 0.000 0.436 119 F N -0.412 119.602 119.950 0.107 0.000 2.842 119 F HA 0.454 4.981 4.527 0.000 0.000 0.319 119 F C -1.631 174.365 175.800 0.326 0.000 1.159 119 F CA -1.334 56.786 58.000 0.201 0.000 0.902 119 F CB 0.738 39.889 39.000 0.251 0.000 1.311 119 F HN 0.222 nan 8.300 nan 0.000 0.453 120 D N 0.782 121.478 120.400 0.494 0.000 2.277 120 D HA 0.563 5.203 4.640 0.000 0.000 0.250 120 D C -0.914 175.638 176.300 0.421 0.000 1.032 120 D CA -0.225 54.011 54.000 0.393 0.000 0.947 120 D CB 2.015 43.021 40.800 0.343 0.000 1.159 120 D HN 0.547 nan 8.370 nan 0.000 0.460 121 S N 0.134 116.007 115.700 0.289 0.000 2.482 121 S HA 0.270 4.740 4.470 0.000 0.000 0.303 121 S C -0.389 174.169 174.600 -0.069 0.000 1.091 121 S CA -0.808 57.466 58.200 0.124 0.000 1.057 121 S CB 2.109 65.490 63.200 0.302 0.000 1.031 121 S HN 0.398 nan 8.310 nan 0.000 0.485 122 E N 3.357 123.403 120.200 -0.257 0.000 2.158 122 E HA 0.393 4.743 4.350 0.000 0.000 0.271 122 E C -1.170 175.239 176.600 -0.318 0.000 0.911 122 E CA -0.583 55.675 56.400 -0.236 0.000 0.767 122 E CB 0.578 30.159 29.700 -0.198 0.000 1.120 122 E HN 0.408 nan 8.360 nan 0.000 0.405 123 I N 3.922 124.229 120.570 -0.439 0.000 2.378 123 I HA 0.265 4.435 4.170 0.000 0.000 0.291 123 I C -0.209 175.619 176.117 -0.482 0.000 0.992 123 I CA -0.537 60.470 61.300 -0.488 0.000 1.154 123 I CB 1.418 38.950 38.000 -0.779 0.000 1.315 123 I HN 0.476 nan 8.210 nan 0.000 0.448 124 T N 6.775 121.194 114.554 -0.224 0.000 2.829 124 T HA 0.606 4.956 4.350 0.000 0.000 0.280 124 T C -0.355 174.311 174.700 -0.058 0.000 0.999 124 T CA -0.508 61.506 62.100 -0.143 0.000 0.983 124 T CB 1.943 70.739 68.868 -0.121 0.000 0.968 124 T HN 0.098 nan 8.240 nan 0.000 0.446 125 L N 3.191 124.370 121.223 -0.073 0.000 2.317 125 L HA 0.606 4.946 4.340 0.000 0.000 0.281 125 L C -0.353 176.482 176.870 -0.058 0.000 1.024 125 L CA -0.617 54.160 54.840 -0.104 0.000 0.810 125 L CB 1.833 43.725 42.059 -0.278 0.000 1.240 125 L HN 0.437 nan 8.230 nan 0.000 0.427 126 V N 4.983 124.873 119.914 -0.040 0.000 2.289 126 V HA 0.366 4.486 4.120 0.000 0.000 0.272 126 V C -2.311 173.706 176.094 -0.127 0.000 1.026 126 V CA -1.362 60.930 62.300 -0.014 0.000 0.807 126 V CB 1.297 33.108 31.823 -0.020 0.000 1.044 126 V HN 0.619 nan 8.190 nan 0.000 0.443 127 P HA 0.420 nan 4.420 nan 0.000 0.287 127 P C -0.808 176.291 177.300 -0.334 0.000 1.281 127 P CA -0.347 62.452 63.100 -0.503 0.000 0.781 127 P CB 0.849 31.831 31.700 -1.196 0.000 0.903 128 C N 4.809 124.039 119.300 -0.116 0.000 2.364 128 C HA 0.495 4.955 4.460 0.000 0.000 0.324 128 C C 0.406 175.436 174.990 0.068 0.000 1.234 128 C CA -0.626 58.401 59.018 0.015 0.000 1.417 128 C CB 0.146 27.904 27.740 0.030 0.000 2.101 128 C HN 0.503 nan 8.230 nan 0.000 0.466 129 I N 2.777 123.429 120.570 0.136 0.000 2.325 129 I HA 0.226 4.396 4.170 0.000 0.000 0.291 129 I C 0.332 176.495 176.117 0.076 0.000 1.019 129 I CA 0.643 62.019 61.300 0.127 0.000 1.302 129 I CB 0.954 39.038 38.000 0.141 0.000 1.401 129 I HN 0.621 nan 8.210 nan 0.000 0.485 130 S N 5.692 121.432 115.700 0.066 0.000 2.422 130 S HA 0.526 4.996 4.470 0.000 0.000 0.308 130 S C 0.213 174.801 174.600 -0.019 0.000 1.097 130 S CA -0.724 57.489 58.200 0.021 0.000 1.099 130 S CB 1.328 64.539 63.200 0.019 0.000 0.976 130 S HN 0.707 nan 8.310 nan 0.000 0.471 131 A N 3.246 126.047 122.820 -0.031 0.000 2.451 131 A HA 0.439 4.759 4.320 0.000 0.000 0.266 131 A C 0.318 177.861 177.584 -0.068 0.000 1.119 131 A CA -0.190 51.817 52.037 -0.050 0.000 0.786 131 A CB -0.147 18.817 19.000 -0.060 0.000 1.061 131 A HN 0.706 nan 8.150 nan 0.000 0.503 132 L N 1.927 123.108 121.223 -0.070 0.000 2.858 132 L HA 0.378 4.718 4.340 0.000 0.000 0.251 132 L C 1.376 178.233 176.870 -0.023 0.000 1.149 132 L CA 1.384 56.176 54.840 -0.080 0.000 0.955 132 L CB -0.767 41.201 42.059 -0.152 0.000 1.289 132 L HN 0.879 nan 8.230 nan 0.000 0.542 133 S N -1.910 113.788 115.700 -0.005 0.000 2.811 133 S HA 0.530 5.000 4.470 0.000 0.000 0.311 133 S C 0.822 175.401 174.600 -0.035 0.000 1.152 133 S CA -0.364 57.856 58.200 0.032 0.000 0.864 133 S CB 0.868 64.169 63.200 0.167 0.000 1.226 133 S HN -0.108 nan 8.310 nan 0.000 0.541 134 Q N 0.154 119.941 119.800 -0.021 0.000 2.170 134 Q HA 0.066 4.406 4.340 0.000 0.000 0.203 134 Q C -0.214 175.687 176.000 -0.165 0.000 0.976 134 Q CA 1.350 57.116 55.803 -0.061 0.000 0.858 134 Q CB -0.201 28.534 28.738 -0.005 0.000 0.907 134 Q HN 0.787 nan 8.270 nan 0.000 0.433 135 D N -2.249 117.909 120.400 -0.403 0.000 2.592 135 D HA 0.281 4.921 4.640 0.000 0.000 0.263 135 D C 0.290 176.205 176.300 -0.641 0.000 1.132 135 D CA -0.534 53.174 54.000 -0.487 0.000 0.996 135 D CB 1.193 41.727 40.800 -0.444 0.000 1.442 135 D HN -0.033 nan 8.370 nan 0.000 0.486 136 I N -1.600 118.745 120.570 -0.375 0.000 4.139 136 I HA 0.550 4.720 4.170 0.000 0.000 0.335 136 I C 1.222 177.259 176.117 -0.133 0.000 1.327 136 I CA 0.032 61.190 61.300 -0.237 0.000 1.112 136 I CB -0.030 37.839 38.000 -0.218 0.000 1.058 136 I HN 0.519 nan 8.210 nan 0.000 0.396 137 G N 2.544 111.292 108.800 -0.086 0.000 2.574 137 G HA2 -0.382 3.578 3.960 0.000 0.000 0.286 137 G HA3 -0.382 3.578 3.960 0.000 0.000 0.286 137 G C -0.369 174.558 174.900 0.044 0.000 1.212 137 G CA 0.771 45.902 45.100 0.051 0.000 0.979 137 G HN 0.804 nan 8.290 nan 0.000 0.557 138 H N 0.568 119.591 119.070 -0.079 0.000 2.708 138 H HA 0.669 5.225 4.556 0.000 0.000 0.320 138 H C -0.300 174.967 175.328 -0.101 0.000 0.991 138 H CA -1.233 54.776 56.048 -0.065 0.000 1.243 138 H CB 0.271 30.008 29.762 -0.043 0.000 1.446 138 H HN 0.502 nan 8.280 nan 0.000 0.502 139 I N 5.205 125.614 120.570 -0.268 0.000 2.404 139 I HA 0.301 4.471 4.170 0.000 0.000 0.293 139 I C -0.128 175.807 176.117 -0.303 0.000 0.992 139 I CA -0.416 60.737 61.300 -0.245 0.000 1.149 139 I CB 1.663 39.631 38.000 -0.053 0.000 1.315 139 I HN 0.595 nan 8.210 nan 0.000 0.446 140 T N 6.587 121.010 114.554 -0.218 0.000 2.881 140 T HA 0.606 4.956 4.350 0.000 0.000 0.290 140 T C -0.132 174.590 174.700 0.036 0.000 1.000 140 T CA -0.650 61.384 62.100 -0.111 0.000 0.978 140 T CB 2.117 70.900 68.868 -0.142 0.000 0.997 140 T HN 0.288 nan 8.240 nan 0.000 0.443 141 M N 2.505 122.195 119.600 0.150 0.000 2.598 141 M HA 0.499 4.979 4.480 0.000 0.000 0.317 141 M C -0.460 175.723 176.300 -0.194 0.000 1.179 141 M CA -0.763 54.511 55.300 -0.043 0.000 0.936 141 M CB 2.175 34.759 32.600 -0.027 0.000 1.713 141 M HN 0.653 nan 8.290 nan 0.000 0.460 142 Q N 1.519 121.000 119.800 -0.533 0.000 2.321 142 Q HA 0.501 4.841 4.340 0.000 0.000 0.270 142 Q C -2.222 173.404 176.000 -0.624 0.000 1.032 142 Q CA -0.413 54.984 55.803 -0.676 0.000 0.784 142 Q CB 1.920 30.262 28.738 -0.660 0.000 1.264 142 Q HN 0.636 nan 8.270 nan 0.000 0.448 143 Y N 2.999 123.226 120.300 -0.122 0.000 2.328 143 Y HA 0.456 5.006 4.550 0.000 0.000 0.336 143 Y C -0.175 175.761 175.900 0.060 0.000 0.960 143 Y CA -0.656 57.483 58.100 0.065 0.000 1.134 143 Y CB 1.819 40.348 38.460 0.115 0.000 1.166 143 Y HN 0.559 nan 8.280 nan 0.000 0.464 144 M N 4.583 124.357 119.600 0.291 0.000 2.383 144 M HA 0.408 4.888 4.480 0.000 0.000 0.325 144 M C -1.766 174.653 176.300 0.197 0.000 1.092 144 M CA -0.917 54.493 55.300 0.183 0.000 0.961 144 M CB 1.681 34.366 32.600 0.141 0.000 1.672 144 M HN 0.820 nan 8.290 nan 0.000 0.438 145 Y N 4.995 125.300 120.300 0.008 0.000 2.383 145 Y HA 0.542 5.092 4.550 0.000 0.000 0.344 145 Y C -1.352 174.522 175.900 -0.044 0.000 0.986 145 Y CA -0.843 57.260 58.100 0.005 0.000 1.175 145 Y CB 0.874 39.331 38.460 -0.005 0.000 1.152 145 Y HN 0.420 nan 8.280 nan 0.000 0.511 146 V N 9.492 129.141 119.914 -0.443 0.000 2.293 146 V HA 0.285 4.405 4.120 0.000 0.000 0.275 146 V C -2.206 173.497 176.094 -0.651 0.000 1.021 146 V CA -2.054 59.955 62.300 -0.485 0.000 0.815 146 V CB 0.609 32.254 31.823 -0.296 0.000 1.025 146 V HN 0.738 nan 8.190 nan 0.000 0.448 147 P HA 0.202 nan 4.420 nan 0.000 0.270 147 P C -2.571 174.552 177.300 -0.294 0.000 1.223 147 P CA -1.416 61.362 63.100 -0.536 0.000 0.785 147 P CB -0.254 31.213 31.700 -0.388 0.000 0.923 148 P HA 0.006 nan 4.420 nan 0.000 0.263 148 P C 0.929 178.148 177.300 -0.134 0.000 1.195 148 P CA 1.167 64.176 63.100 -0.152 0.000 0.762 148 P CB -0.081 31.547 31.700 -0.120 0.000 0.799 149 G N 2.080 110.805 108.800 -0.125 0.000 2.313 149 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 149 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 149 G C 0.368 175.200 174.900 -0.113 0.000 1.023 149 G CA 0.026 45.064 45.100 -0.104 0.000 0.626 149 G HN 0.848 nan 8.290 nan 0.000 0.503 150 A N 2.179 124.909 122.820 -0.149 0.000 2.425 150 A HA 0.623 4.943 4.320 0.000 0.000 0.242 150 A C -1.340 176.140 177.584 -0.174 0.000 1.077 150 A CA -0.168 51.771 52.037 -0.164 0.000 0.781 150 A CB -0.098 18.775 19.000 -0.212 0.000 1.020 150 A HN 0.368 nan 8.150 nan 0.000 0.494 151 P HA 0.205 nan 4.420 nan 0.000 0.267 151 P C -0.624 176.511 177.300 -0.275 0.000 1.205 151 P CA 0.044 63.033 63.100 -0.185 0.000 0.765 151 P CB 0.565 32.172 31.700 -0.155 0.000 0.828 152 V N 6.654 126.432 119.914 -0.227 0.000 2.498 152 V HA 0.195 4.315 4.120 0.000 0.000 0.279 152 V C -1.811 174.082 176.094 -0.336 0.000 1.048 152 V CA -1.604 60.540 62.300 -0.259 0.000 0.967 152 V CB 0.582 32.318 31.823 -0.144 0.000 0.988 152 V HN 0.547 nan 8.190 nan 0.000 0.473 153 P HA 0.143 nan 4.420 nan 0.000 0.266 153 P C 0.258 177.208 177.300 -0.584 0.000 1.195 153 P CA 0.081 62.769 63.100 -0.688 0.000 0.768 153 P CB 0.462 31.484 31.700 -1.130 0.000 0.838 154 N N 0.000 118.394 118.700 -0.511 0.000 2.184 154 N HA 0.072 4.812 4.740 0.000 0.000 0.206 154 N C -0.251 174.975 175.510 -0.473 0.000 1.151 154 N CA 0.291 53.117 53.050 -0.373 0.000 0.878 154 N CB 0.478 38.896 38.487 -0.115 0.000 1.014 154 N HN 0.527 nan 8.380 nan 0.000 0.512 155 S N -1.700 113.601 115.700 -0.666 0.000 2.636 155 S HA 0.335 4.805 4.470 0.000 0.000 0.266 155 S C 0.449 175.010 174.600 -0.065 0.000 1.147 155 S CA -0.778 57.278 58.200 -0.241 0.000 0.815 155 S CB 2.317 65.524 63.200 0.012 0.000 1.119 155 S HN -0.056 nan 8.310 nan 0.000 0.470 156 R N 0.661 121.238 120.500 0.128 0.000 2.120 156 R HA -0.102 4.238 4.340 0.000 0.000 0.234 156 R C 0.418 176.721 176.300 0.005 0.000 1.123 156 R CA 2.136 58.256 56.100 0.033 0.000 0.975 156 R CB -0.464 29.808 30.300 -0.047 0.000 0.866 156 R HN 0.841 nan 8.270 nan 0.000 0.446 157 D N -0.772 119.700 120.400 0.120 0.000 2.427 157 D HA -0.011 4.629 4.640 0.000 0.000 0.224 157 D C -0.127 176.324 176.300 0.250 0.000 1.157 157 D CA -0.327 53.770 54.000 0.163 0.000 0.828 157 D CB -0.365 40.507 40.800 0.119 0.000 0.974 157 D HN 0.008 nan 8.370 nan 0.000 0.498 158 D N 0.624 121.217 120.400 0.322 0.000 2.449 158 D HA -0.135 4.505 4.640 0.000 0.000 0.236 158 D C 1.011 177.422 176.300 0.184 0.000 1.149 158 D CA -0.121 53.976 54.000 0.162 0.000 0.878 158 D CB 0.742 41.465 40.800 -0.129 0.000 1.198 158 D HN 0.319 nan 8.370 nan 0.000 0.446 159 Y N 1.850 122.154 120.300 0.006 0.000 2.497 159 Y HA 0.064 4.614 4.550 0.000 0.000 0.292 159 Y C 1.778 177.656 175.900 -0.037 0.000 1.137 159 Y CA 0.798 58.906 58.100 0.014 0.000 1.285 159 Y CB -0.190 38.263 38.460 -0.010 0.000 0.991 159 Y HN 0.327 nan 8.280 nan 0.000 0.556 160 A N 0.526 122.779 122.820 -0.946 0.000 2.070 160 A HA -0.130 4.190 4.320 0.000 0.000 0.220 160 A C 1.481 178.742 177.584 -0.539 0.000 1.159 160 A CA 1.115 52.577 52.037 -0.958 0.000 0.656 160 A CB -1.450 16.967 19.000 -0.972 0.000 0.800 160 A HN 0.796 nan 8.150 nan 0.000 0.453 161 W N 0.019 121.193 121.300 -0.210 0.000 2.961 161 W HA 0.010 4.670 4.660 0.000 0.000 0.240 161 W C 2.143 178.643 176.519 -0.032 0.000 1.305 161 W CA 0.560 57.844 57.345 -0.102 0.000 1.465 161 W CB -0.070 29.354 29.460 -0.060 0.000 1.135 161 W HN 0.445 nan 8.180 nan 0.000 0.688 162 Q N -0.073 119.804 119.800 0.128 0.000 2.224 162 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 162 Q C 1.471 177.535 176.000 0.107 0.000 0.970 162 Q CA 1.226 57.104 55.803 0.126 0.000 0.865 162 Q CB -0.244 28.548 28.738 0.091 0.000 0.922 162 Q HN 0.023 nan 8.270 nan 0.000 0.445 163 S N -0.819 114.906 115.700 0.043 0.000 3.614 163 S HA -0.195 4.275 4.470 0.000 0.000 0.360 163 S C 0.958 175.580 174.600 0.036 0.000 1.023 163 S CA 0.182 58.402 58.200 0.035 0.000 1.114 163 S CB -1.330 61.938 63.200 0.112 0.000 0.907 163 S HN 0.766 nan 8.310 nan 0.000 0.470 164 G N 0.408 109.218 108.800 0.016 0.000 2.475 164 G HA2 -0.144 3.817 3.960 0.000 0.000 0.220 164 G HA3 -0.144 3.817 3.960 0.000 0.000 0.220 164 G C 1.232 176.142 174.900 0.017 0.000 1.125 164 G CA 1.936 47.051 45.100 0.026 0.000 0.755 164 G HN 1.077 nan 8.290 nan 0.000 0.565 165 T N -2.427 112.125 114.554 -0.003 0.000 3.029 165 T HA 0.171 4.521 4.350 0.000 0.000 0.256 165 T C 0.595 175.290 174.700 -0.009 0.000 0.914 165 T CA -0.169 61.930 62.100 -0.002 0.000 0.880 165 T CB -0.056 68.807 68.868 -0.007 0.000 1.246 165 T HN 0.038 nan 8.240 nan 0.000 0.523 166 N N 2.357 121.037 118.700 -0.034 0.000 2.415 166 N HA 0.539 5.279 4.740 0.000 0.000 0.248 166 N C -0.182 175.333 175.510 0.009 0.000 1.271 166 N CA 0.346 53.372 53.050 -0.040 0.000 0.913 166 N CB 0.970 39.399 38.487 -0.096 0.000 1.129 166 N HN 0.581 nan 8.380 nan 0.000 0.444 167 A N 0.542 123.383 122.820 0.036 0.000 2.289 167 A HA 0.515 4.835 4.320 0.000 0.000 0.298 167 A C 0.014 177.603 177.584 0.007 0.000 1.208 167 A CA -0.240 51.811 52.037 0.023 0.000 0.845 167 A CB 0.300 19.302 19.000 0.002 0.000 1.125 167 A HN 0.473 nan 8.150 nan 0.000 0.517 168 S N 0.198 115.906 115.700 0.013 0.000 2.566 168 S HA 0.692 5.162 4.470 0.000 0.000 0.298 168 S C -0.995 173.584 174.600 -0.036 0.000 1.083 168 S CA -0.508 57.677 58.200 -0.025 0.000 0.978 168 S CB 1.811 64.993 63.200 -0.031 0.000 1.073 168 S HN 1.135 nan 8.310 nan 0.000 0.491 169 V N 3.073 122.938 119.914 -0.081 0.000 2.709 169 V HA 0.698 4.818 4.120 0.000 0.000 0.308 169 V C -1.993 174.123 176.094 0.038 0.000 1.062 169 V CA -0.627 61.720 62.300 0.079 0.000 0.901 169 V CB 1.369 33.258 31.823 0.110 0.000 1.003 169 V HN 0.793 nan 8.190 nan 0.000 0.425 170 F N 5.184 125.288 119.950 0.257 0.000 2.469 170 F HA 0.643 5.170 4.527 0.000 0.000 0.332 170 F C -0.538 175.472 175.800 0.350 0.000 1.103 170 F CA -0.344 57.810 58.000 0.257 0.000 0.979 170 F CB 1.727 40.807 39.000 0.132 0.000 1.137 170 F HN 0.655 nan 8.300 nan 0.000 0.463 171 W N 5.162 126.669 121.300 0.345 0.000 2.839 171 W HA 0.564 5.224 4.660 0.000 0.000 0.334 171 W C -1.619 175.017 176.519 0.195 0.000 1.064 171 W CA -0.664 56.843 57.345 0.270 0.000 1.236 171 W CB 1.449 31.105 29.460 0.327 0.000 1.405 171 W HN 0.588 nan 8.180 nan 0.000 0.478 172 Q N 4.170 123.505 119.800 -0.775 0.000 2.413 172 Q HA 0.315 4.655 4.340 0.000 0.000 0.276 172 Q C -0.458 174.708 176.000 -1.390 0.000 1.099 172 Q CA -1.044 54.280 55.803 -0.798 0.000 0.814 172 Q CB 2.049 30.610 28.738 -0.295 0.000 1.379 172 Q HN 0.622 nan 8.270 nan 0.000 0.436 173 H N 0.413 118.853 119.070 -1.048 0.000 3.140 173 H HA 0.033 4.589 4.556 0.000 0.000 0.316 173 H C 0.789 175.878 175.328 -0.397 0.000 0.986 173 H CA 2.335 57.975 56.048 -0.679 0.000 1.397 173 H CB 0.248 29.887 29.762 -0.204 0.000 1.377 173 H HN 1.042 nan 8.280 nan 0.000 0.585 174 G N 3.530 111.939 108.800 -0.652 0.000 2.232 174 G HA2 -0.258 3.702 3.960 0.000 0.000 0.226 174 G HA3 -0.258 3.702 3.960 0.000 0.000 0.226 174 G C 0.320 175.056 174.900 -0.273 0.000 0.996 174 G CA 0.277 45.086 45.100 -0.484 0.000 0.626 174 G HN 0.756 nan 8.290 nan 0.000 0.509 175 Q N 1.091 120.700 119.800 -0.318 0.000 2.299 175 Q HA 0.681 5.021 4.340 0.000 0.000 0.246 175 Q C 0.874 176.912 176.000 0.064 0.000 0.935 175 Q CA 0.121 55.833 55.803 -0.152 0.000 0.887 175 Q CB 1.031 29.600 28.738 -0.281 0.000 1.223 175 Q HN 0.918 nan 8.270 nan 0.000 0.439 176 A N 2.604 125.431 122.820 0.011 0.000 2.409 176 A HA 0.108 4.428 4.320 0.000 0.000 0.246 176 A C -0.975 176.612 177.584 0.005 0.000 1.099 176 A CA -0.157 51.819 52.037 -0.101 0.000 0.789 176 A CB -0.060 18.927 19.000 -0.021 0.000 1.053 176 A HN 0.721 nan 8.150 nan 0.000 0.503 177 Y N 0.588 120.981 120.300 0.156 0.000 2.650 177 Y HA 0.246 4.797 4.550 0.000 0.000 0.331 177 Y C -1.752 174.204 175.900 0.093 0.000 1.165 177 Y CA -1.186 56.955 58.100 0.069 0.000 1.473 177 Y CB -0.724 37.718 38.460 -0.030 0.000 1.224 177 Y HN 0.401 nan 8.280 nan 0.000 0.533 178 P HA 0.271 nan 4.420 nan 0.000 0.272 178 P C -0.564 176.823 177.300 0.146 0.000 1.223 178 P CA -0.531 62.708 63.100 0.231 0.000 0.784 178 P CB 0.804 32.661 31.700 0.261 0.000 0.923 179 R N 1.812 122.415 120.500 0.173 0.000 2.594 179 R HA 0.640 4.980 4.340 0.000 0.000 0.265 179 R C -1.795 174.591 176.300 0.143 0.000 1.070 179 R CA -0.659 55.449 56.100 0.013 0.000 0.909 179 R CB 0.969 31.270 30.300 0.002 0.000 1.243 179 R HN 0.503 nan 8.270 nan 0.000 0.455 180 F N -0.822 119.152 119.950 0.039 0.000 2.719 180 F HA 0.617 5.144 4.527 0.000 0.000 0.309 180 F C -1.503 174.314 175.800 0.029 0.000 1.138 180 F CA -0.954 57.073 58.000 0.044 0.000 0.943 180 F CB 1.471 40.504 39.000 0.055 0.000 1.304 180 F HN 0.281 nan 8.300 nan 0.000 0.445 181 S N 1.528 117.370 115.700 0.238 0.000 2.593 181 S HA 0.842 5.312 4.470 0.000 0.000 0.297 181 S C -0.935 173.805 174.600 0.233 0.000 1.112 181 S CA -0.771 57.517 58.200 0.147 0.000 1.043 181 S CB 1.609 64.885 63.200 0.126 0.000 1.054 181 S HN 0.605 nan 8.310 nan 0.000 0.516 182 L N 3.122 124.447 121.223 0.170 0.000 2.386 182 L HA 0.539 4.879 4.340 0.000 0.000 0.271 182 L C -2.322 174.643 176.870 0.157 0.000 0.993 182 L CA -2.176 52.754 54.840 0.150 0.000 0.819 182 L CB 2.458 44.577 42.059 0.101 0.000 1.294 182 L HN 0.411 nan 8.230 nan 0.000 0.414 183 P HA 0.080 nan 4.420 nan 0.000 0.278 183 P C -0.564 176.839 177.300 0.172 0.000 1.266 183 P CA -0.558 62.643 63.100 0.167 0.000 0.807 183 P CB 0.635 32.412 31.700 0.129 0.000 1.094 184 F N 1.434 121.406 119.950 0.037 0.000 2.549 184 F HA -0.045 4.482 4.527 0.000 0.000 0.400 184 F C 0.815 176.582 175.800 -0.056 0.000 1.011 184 F CA 0.257 58.212 58.000 -0.076 0.000 1.148 184 F CB -0.362 38.535 39.000 -0.172 0.000 0.993 184 F HN 0.114 nan 8.300 nan 0.000 0.540 185 L N 4.027 124.940 121.223 -0.517 0.000 2.529 185 L HA 0.083 4.423 4.340 0.000 0.000 0.223 185 L C 1.423 177.983 176.870 -0.517 0.000 1.113 185 L CA 0.110 54.725 54.840 -0.375 0.000 0.861 185 L CB -0.640 41.383 42.059 -0.059 0.000 1.012 185 L HN 0.592 nan 8.230 nan 0.000 0.461 186 S N 0.029 115.107 115.700 -1.037 0.000 2.584 186 S HA 0.091 4.561 4.470 0.000 0.000 0.270 186 S C 1.270 175.649 174.600 -0.368 0.000 1.346 186 S CA -0.323 57.525 58.200 -0.586 0.000 1.018 186 S CB 1.456 64.309 63.200 -0.578 0.000 0.899 186 S HN 0.145 nan 8.310 nan 0.000 0.542 187 V N 1.332 121.150 119.914 -0.160 0.000 3.541 187 V HA 0.465 4.585 4.120 0.000 0.000 0.267 187 V C 0.847 176.916 176.094 -0.041 0.000 1.213 187 V CA 0.617 62.864 62.300 -0.087 0.000 1.149 187 V CB -1.386 30.406 31.823 -0.052 0.000 0.822 187 V HN 0.779 nan 8.190 nan 0.000 0.462 188 A N 0.247 123.053 122.820 -0.023 0.000 2.326 188 A HA 0.702 5.023 4.320 0.000 0.000 0.303 188 A C 1.263 178.877 177.584 0.049 0.000 1.164 188 A CA 0.272 52.320 52.037 0.019 0.000 0.929 188 A CB 0.976 20.017 19.000 0.070 0.000 1.363 188 A HN 0.181 nan 8.150 nan 0.000 0.498 189 S N -0.804 114.876 115.700 -0.032 0.000 2.558 189 S HA 0.469 4.939 4.470 0.000 0.000 0.217 189 S C 0.446 174.948 174.600 -0.164 0.000 0.975 189 S CA 0.671 58.835 58.200 -0.060 0.000 0.912 189 S CB -0.285 62.794 63.200 -0.201 0.000 0.776 189 S HN 1.287 nan 8.310 nan 0.000 0.526 190 A N 0.186 122.951 122.820 -0.092 0.000 2.601 190 A HA 0.668 4.988 4.320 0.000 0.000 0.291 190 A C -1.878 175.736 177.584 0.050 0.000 1.075 190 A CA -0.804 51.153 52.037 -0.134 0.000 0.671 190 A CB 0.472 19.285 19.000 -0.312 0.000 1.277 190 A HN 0.123 nan 8.150 nan 0.000 0.417 191 Y N -0.188 120.271 120.300 0.266 0.000 2.304 191 Y HA 0.437 4.987 4.550 0.000 0.000 0.327 191 Y C -0.268 175.771 175.900 0.230 0.000 1.209 191 Y CA 0.335 58.573 58.100 0.230 0.000 1.299 191 Y CB 0.443 39.028 38.460 0.208 0.000 1.249 191 Y HN 0.514 nan 8.280 nan 0.000 0.519 192 Y N 3.135 123.681 120.300 0.409 0.000 2.383 192 Y HA 0.098 4.648 4.550 0.000 0.000 0.344 192 Y C 1.014 177.053 175.900 0.232 0.000 0.986 192 Y CA -0.503 57.821 58.100 0.374 0.000 1.175 192 Y CB 0.836 39.467 38.460 0.285 0.000 1.152 192 Y HN 0.586 nan 8.280 nan 0.000 0.511 193 M N 2.634 122.448 119.600 0.356 0.000 2.447 193 M HA 0.086 4.566 4.480 0.000 0.000 0.264 193 M C -0.698 175.428 176.300 -0.291 0.000 1.095 193 M CA 0.850 56.215 55.300 0.109 0.000 1.125 193 M CB -0.404 32.365 32.600 0.282 0.000 1.389 193 M HN 0.415 nan 8.290 nan 0.000 0.459 194 F N -1.576 118.497 119.950 0.206 0.000 2.613 194 F HA 0.431 4.958 4.527 0.000 0.000 0.310 194 F C -0.945 175.005 175.800 0.251 0.000 1.085 194 F CA -1.342 56.748 58.000 0.149 0.000 0.945 194 F CB 1.593 40.634 39.000 0.070 0.000 1.298 194 F HN -0.141 nan 8.300 nan 0.000 0.455 195 Y N 1.537 121.894 120.300 0.095 0.000 2.307 195 Y HA 0.272 4.822 4.550 0.000 0.000 0.323 195 Y C -0.905 174.888 175.900 -0.179 0.000 1.100 195 Y CA -0.902 57.163 58.100 -0.059 0.000 1.140 195 Y CB 1.077 39.393 38.460 -0.241 0.000 1.159 195 Y HN 0.578 nan 8.280 nan 0.000 0.436 196 D N 4.291 124.452 120.400 -0.398 0.000 2.713 196 D HA 0.435 5.075 4.640 0.000 0.000 0.229 196 D C -0.063 176.036 176.300 -0.334 0.000 1.136 196 D CA 0.620 54.480 54.000 -0.233 0.000 1.010 196 D CB -0.068 40.722 40.800 -0.017 0.000 1.084 196 D HN 0.793 nan 8.370 nan 0.000 0.495 197 G N 0.238 108.714 108.800 -0.540 0.000 2.600 197 G HA2 0.491 4.451 3.960 0.000 0.000 0.293 197 G HA3 0.491 4.451 3.960 0.000 0.000 0.293 197 G C -1.639 173.233 174.900 -0.046 0.000 1.408 197 G CA -0.677 44.250 45.100 -0.288 0.000 0.782 197 G HN 0.169 nan 8.290 nan 0.000 0.482 198 Y N -0.976 119.448 120.300 0.206 0.000 2.773 198 Y HA 0.517 5.067 4.550 0.000 0.000 0.323 198 Y C 0.336 176.323 175.900 0.145 0.000 1.183 198 Y CA -0.869 57.349 58.100 0.197 0.000 1.144 198 Y CB 1.194 39.735 38.460 0.135 0.000 1.340 198 Y HN 0.402 nan 8.280 nan 0.000 0.531 199 D N 0.335 120.910 120.400 0.291 0.000 2.352 199 D HA -0.015 4.625 4.640 0.000 0.000 0.238 199 D C 0.535 176.912 176.300 0.129 0.000 1.286 199 D CA 0.411 54.500 54.000 0.149 0.000 0.923 199 D CB 0.580 41.456 40.800 0.128 0.000 1.146 199 D HN 0.603 nan 8.370 nan 0.000 0.471 200 E N -0.677 119.565 120.200 0.070 0.000 2.481 200 E HA -0.053 4.298 4.350 0.000 0.000 0.195 200 E C 0.630 177.253 176.600 0.038 0.000 1.047 200 E CA 0.326 56.757 56.400 0.051 0.000 0.867 200 E CB 0.272 29.989 29.700 0.029 0.000 0.858 200 E HN 0.331 nan 8.360 nan 0.000 0.513 201 Q N 0.128 119.955 119.800 0.046 0.000 2.198 201 Q HA 0.031 4.371 4.340 0.000 0.000 0.209 201 Q C -0.774 175.242 176.000 0.026 0.000 0.848 201 Q CA -0.065 55.755 55.803 0.028 0.000 0.974 201 Q CB 0.842 29.595 28.738 0.025 0.000 1.115 201 Q HN 0.100 nan 8.270 nan 0.000 0.494 202 D N 0.945 121.371 120.400 0.043 0.000 2.907 202 D HA -0.158 4.482 4.640 0.000 0.000 0.226 202 D C -0.396 175.950 176.300 0.077 0.000 1.141 202 D CA 1.079 55.059 54.000 -0.034 0.000 0.779 202 D CB -0.990 39.731 40.800 -0.131 0.000 1.095 202 D HN 0.355 nan 8.370 nan 0.000 0.430 203 Q N -0.950 118.990 119.800 0.233 0.000 2.552 203 Q HA 0.563 4.903 4.340 0.000 0.000 0.289 203 Q C -0.169 176.010 176.000 0.298 0.000 1.097 203 Q CA -0.835 55.129 55.803 0.269 0.000 0.812 203 Q CB 1.122 29.936 28.738 0.127 0.000 1.460 203 Q HN 0.073 nan 8.270 nan 0.000 0.452 204 N N 1.266 120.082 118.700 0.194 0.000 2.641 204 N HA -0.248 4.492 4.740 0.000 0.000 0.267 204 N C -1.506 174.018 175.510 0.024 0.000 1.087 204 N CA 0.605 53.709 53.050 0.090 0.000 0.731 204 N CB -0.876 37.626 38.487 0.024 0.000 0.886 204 N HN 0.488 nan 8.380 nan 0.000 0.547 205 Y N 1.116 121.281 120.300 -0.225 0.000 2.610 205 Y HA 0.317 4.867 4.550 0.000 0.000 0.332 205 Y C 1.248 177.001 175.900 -0.245 0.000 1.201 205 Y CA 1.630 59.372 58.100 -0.597 0.000 1.465 205 Y CB 0.152 38.266 38.460 -0.576 0.000 1.283 205 Y HN 0.668 nan 8.280 nan 0.000 0.563 206 G N 3.027 111.475 108.800 -0.587 0.000 2.422 206 G HA2 -0.180 3.780 3.960 0.000 0.000 0.607 206 G HA3 -0.180 3.780 3.960 0.000 0.000 0.607 206 G C 0.344 175.161 174.900 -0.139 0.000 1.270 206 G CA -0.218 44.645 45.100 -0.396 0.000 0.992 206 G HN 1.242 nan 8.290 nan 0.000 0.499 207 T N -1.317 113.169 114.554 -0.113 0.000 3.163 207 T HA 0.406 4.756 4.350 0.000 0.000 0.260 207 T C 2.287 176.761 174.700 -0.377 0.000 1.156 207 T CA 1.641 63.651 62.100 -0.150 0.000 1.072 207 T CB 0.036 68.916 68.868 0.019 0.000 0.937 207 T HN 1.946 nan 8.240 nan 0.000 0.528 208 A N 2.749 125.295 122.820 -0.457 0.000 1.969 208 A HA -0.095 4.225 4.320 0.000 0.000 0.218 208 A C 2.408 179.744 177.584 -0.413 0.000 1.169 208 A CA 1.192 52.845 52.037 -0.639 0.000 0.635 208 A CB -0.512 18.249 19.000 -0.397 0.000 0.810 208 A HN 0.578 nan 8.150 nan 0.000 0.445 209 N N 0.172 118.674 118.700 -0.330 0.000 2.106 209 N HA -0.139 4.601 4.740 0.000 0.000 0.188 209 N C 1.945 177.236 175.510 -0.365 0.000 1.029 209 N CA 2.243 55.113 53.050 -0.301 0.000 0.848 209 N CB -0.799 37.519 38.487 -0.282 0.000 1.007 209 N HN 0.696 nan 8.380 nan 0.000 0.423 210 T N -1.265 112.978 114.554 -0.518 0.000 2.985 210 T HA 0.061 4.411 4.350 0.000 0.000 0.266 210 T C 0.694 175.275 174.700 -0.198 0.000 1.076 210 T CA 0.505 62.341 62.100 -0.439 0.000 1.135 210 T CB -0.032 68.430 68.868 -0.677 0.000 0.890 210 T HN -0.032 nan 8.240 nan 0.000 0.480 211 N N 2.939 121.511 118.700 -0.213 0.000 3.112 211 N HA 0.260 5.000 4.740 0.000 0.000 0.270 211 N C -1.258 174.150 175.510 -0.169 0.000 1.385 211 N CA -0.213 52.758 53.050 -0.130 0.000 0.986 211 N CB 0.599 39.053 38.487 -0.056 0.000 1.261 211 N HN 0.262 nan 8.380 nan 0.000 0.495 212 N N 1.822 120.433 118.700 -0.148 0.000 2.699 212 N HA 0.198 4.938 4.740 0.000 0.000 0.232 212 N C 0.266 175.713 175.510 -0.104 0.000 1.027 212 N CA -0.300 52.663 53.050 -0.145 0.000 0.920 212 N CB 0.554 38.956 38.487 -0.141 0.000 1.148 212 N HN 0.118 nan 8.380 nan 0.000 0.509 213 M N 1.218 120.756 119.600 -0.104 0.000 2.419 213 M HA 0.324 4.804 4.480 0.000 0.000 0.252 213 M C 1.029 177.342 176.300 0.021 0.000 1.143 213 M CA -0.290 54.992 55.300 -0.031 0.000 0.985 213 M CB -1.039 31.527 32.600 -0.056 0.000 1.489 213 M HN 0.524 nan 8.290 nan 0.000 0.484 214 G N 0.608 109.358 108.800 -0.084 0.000 2.681 214 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 214 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 214 G C -0.670 174.162 174.900 -0.114 0.000 1.353 214 G CA -0.445 44.579 45.100 -0.127 0.000 0.872 214 G HN 0.416 nan 8.290 nan 0.000 0.557 215 S N -1.133 114.498 115.700 -0.114 0.000 2.638 215 S HA 0.742 5.212 4.470 0.000 0.000 0.302 215 S C -0.608 174.057 174.600 0.108 0.000 1.096 215 S CA -0.389 57.778 58.200 -0.055 0.000 0.953 215 S CB 1.994 65.158 63.200 -0.060 0.000 1.107 215 S HN 1.385 nan 8.310 nan 0.000 0.503 216 L N 1.574 122.913 121.223 0.193 0.000 2.298 216 L HA 0.642 4.982 4.340 0.000 0.000 0.284 216 L C -1.349 175.712 176.870 0.318 0.000 1.013 216 L CA -0.030 55.008 54.840 0.330 0.000 0.824 216 L CB 0.277 42.601 42.059 0.442 0.000 1.221 216 L HN 0.793 nan 8.230 nan 0.000 0.418 217 C N 2.783 122.259 119.300 0.292 0.000 2.493 217 C HA 0.937 5.397 4.460 0.000 0.000 0.326 217 C C 0.087 175.368 174.990 0.485 0.000 1.200 217 C CA -0.530 58.699 59.018 0.352 0.000 1.739 217 C CB 1.353 29.198 27.740 0.175 0.000 2.300 217 C HN 0.901 nan 8.230 nan 0.000 0.500 218 S N 1.785 117.779 115.700 0.490 0.000 2.564 218 S HA 0.951 5.421 4.470 0.000 0.000 0.274 218 S C -1.187 173.411 174.600 -0.003 0.000 1.124 218 S CA -0.892 57.411 58.200 0.171 0.000 0.869 218 S CB 1.767 64.966 63.200 -0.002 0.000 1.105 218 S HN 0.938 nan 8.310 nan 0.000 0.472 219 R N 0.584 120.808 120.500 -0.460 0.000 2.739 219 R HA 0.672 5.012 4.340 0.000 0.000 0.271 219 R C -1.273 174.782 176.300 -0.409 0.000 1.010 219 R CA -0.924 54.876 56.100 -0.500 0.000 0.897 219 R CB 0.811 30.492 30.300 -1.032 0.000 1.236 219 R HN 0.786 nan 8.270 nan 0.000 0.466 220 I N 2.499 122.914 120.570 -0.257 0.000 2.352 220 I HA 0.127 4.297 4.170 0.000 0.000 0.290 220 I C 0.102 176.136 176.117 -0.137 0.000 1.036 220 I CA -0.501 60.718 61.300 -0.136 0.000 1.336 220 I CB 1.269 39.254 38.000 -0.025 0.000 1.407 220 I HN 0.619 nan 8.210 nan 0.000 0.497 221 V N 5.086 124.943 119.914 -0.097 0.000 2.591 221 V HA -0.099 4.021 4.120 0.000 0.000 0.249 221 V C 1.351 177.464 176.094 0.031 0.000 1.053 221 V CA 1.380 63.652 62.300 -0.046 0.000 1.068 221 V CB -1.155 30.697 31.823 0.049 0.000 0.689 221 V HN 0.914 nan 8.190 nan 0.000 0.462 222 T N -0.166 114.409 114.554 0.035 0.000 2.934 222 T HA 0.102 4.452 4.350 0.000 0.000 0.306 222 T C 0.005 174.820 174.700 0.191 0.000 1.042 222 T CA -0.321 61.811 62.100 0.053 0.000 1.145 222 T CB 0.826 69.659 68.868 -0.057 0.000 0.982 222 T HN 0.210 nan 8.240 nan 0.000 0.544 223 E N 1.354 121.623 120.200 0.116 0.000 2.428 223 E HA 0.141 4.491 4.350 0.000 0.000 0.257 223 E C 0.487 177.007 176.600 -0.134 0.000 1.197 223 E CA -0.449 55.997 56.400 0.076 0.000 0.974 223 E CB 0.380 30.092 29.700 0.020 0.000 0.976 223 E HN 0.580 nan 8.360 nan 0.000 0.463 224 K N 2.144 122.212 120.400 -0.553 0.000 2.543 224 K HA -0.097 4.223 4.320 0.000 0.000 0.279 224 K C -0.005 176.315 176.600 -0.468 0.000 1.001 224 K CA 0.717 56.362 56.287 -1.069 0.000 1.088 224 K CB -0.198 31.891 32.500 -0.685 0.000 0.863 224 K HN 0.624 nan 8.250 nan 0.000 0.488 225 H N 1.630 120.416 119.070 -0.473 0.000 2.959 225 H HA 0.270 4.826 4.556 0.000 0.000 0.296 225 H C 0.435 175.629 175.328 -0.222 0.000 1.421 225 H CA -0.799 55.100 56.048 -0.249 0.000 1.206 225 H CB 0.895 30.572 29.762 -0.142 0.000 1.891 225 H HN 0.542 nan 8.280 nan 0.000 0.573 226 I N -0.905 119.537 120.570 -0.213 0.000 3.941 226 I HA 0.252 4.422 4.170 0.000 0.000 0.335 226 I C -0.875 175.096 176.117 -0.243 0.000 1.402 226 I CA -0.175 60.957 61.300 -0.281 0.000 1.112 226 I CB -0.127 37.706 38.000 -0.277 0.000 1.043 226 I HN 0.217 nan 8.210 nan 0.000 0.395 227 H N 3.455 122.668 119.070 0.237 0.000 2.541 227 H HA 0.460 5.016 4.556 0.000 0.000 0.316 227 H C -0.440 174.999 175.328 0.184 0.000 1.043 227 H CA -0.604 55.564 56.048 0.199 0.000 1.232 227 H CB 1.268 31.151 29.762 0.201 0.000 1.406 227 H HN 0.246 nan 8.280 nan 0.000 0.469 228 K N 2.762 123.289 120.400 0.212 0.000 2.368 228 K HA 0.369 4.689 4.320 0.000 0.000 0.282 228 K C 0.260 176.941 176.600 0.135 0.000 1.035 228 K CA -0.423 55.955 56.287 0.151 0.000 0.973 228 K CB 1.160 33.706 32.500 0.077 0.000 0.957 228 K HN 0.374 nan 8.250 nan 0.000 0.474 229 V N -0.733 119.281 119.914 0.168 0.000 3.147 229 V HA 0.454 4.574 4.120 0.000 0.000 0.306 229 V C -1.124 175.117 176.094 0.244 0.000 1.209 229 V CA -1.074 61.302 62.300 0.126 0.000 1.023 229 V CB 1.913 33.828 31.823 0.153 0.000 1.059 229 V HN 0.891 nan 8.190 nan 0.000 0.435 230 H N 1.411 120.513 119.070 0.054 0.000 2.572 230 H HA 0.765 5.321 4.556 0.000 0.000 0.359 230 H C -1.289 174.061 175.328 0.038 0.000 1.134 230 H CA -0.834 55.234 56.048 0.034 0.000 1.187 230 H CB 2.510 32.281 29.762 0.015 0.000 1.597 230 H HN 0.634 nan 8.280 nan 0.000 0.524 231 I N 3.256 123.912 120.570 0.144 0.000 2.410 231 I HA 0.163 4.333 4.170 0.000 0.000 0.286 231 I C -0.670 175.473 176.117 0.044 0.000 1.009 231 I CA -0.439 60.921 61.300 0.099 0.000 1.111 231 I CB 1.688 39.753 38.000 0.108 0.000 1.262 231 I HN 0.370 nan 8.210 nan 0.000 0.443 232 M N 6.401 126.014 119.600 0.022 0.000 2.101 232 M HA 0.447 4.927 4.480 0.000 0.000 0.340 232 M C -0.985 175.286 176.300 -0.048 0.000 1.057 232 M CA 0.309 55.592 55.300 -0.028 0.000 0.984 232 M CB 1.108 33.688 32.600 -0.033 0.000 1.560 232 M HN 0.474 nan 8.290 nan 0.000 0.435 233 T N 5.929 120.451 114.554 -0.054 0.000 2.772 233 T HA 0.513 4.863 4.350 0.000 0.000 0.288 233 T C -0.285 174.335 174.700 -0.134 0.000 0.994 233 T CA -0.628 61.429 62.100 -0.071 0.000 0.951 233 T CB 0.565 69.451 68.868 0.031 0.000 0.933 233 T HN 0.633 nan 8.240 nan 0.000 0.447 234 R N 2.714 123.144 120.500 -0.116 0.000 2.349 234 R HA 0.566 4.906 4.340 0.000 0.000 0.299 234 R C -0.400 175.797 176.300 -0.171 0.000 1.027 234 R CA -0.607 55.383 56.100 -0.183 0.000 0.958 234 R CB 1.222 31.479 30.300 -0.071 0.000 1.047 234 R HN 0.555 nan 8.270 nan 0.000 0.468 235 I N 3.293 123.661 120.570 -0.338 0.000 2.354 235 I HA 0.272 4.442 4.170 0.000 0.000 0.292 235 I C -0.835 175.019 176.117 -0.438 0.000 0.989 235 I CA -0.719 60.440 61.300 -0.236 0.000 1.188 235 I CB 0.962 38.878 38.000 -0.140 0.000 1.342 235 I HN 0.398 nan 8.210 nan 0.000 0.457 236 Y N 4.596 124.831 120.300 -0.109 0.000 2.409 236 Y HA 0.446 4.996 4.550 0.000 0.000 0.339 236 Y C 0.074 175.947 175.900 -0.046 0.000 1.033 236 Y CA -0.540 57.510 58.100 -0.083 0.000 1.094 236 Y CB 1.259 39.641 38.460 -0.130 0.000 1.210 236 Y HN 0.459 nan 8.280 nan 0.000 0.456 237 H N 3.774 122.839 119.070 -0.009 0.000 2.589 237 H HA 0.446 5.002 4.556 0.000 0.000 0.351 237 H C -1.571 173.744 175.328 -0.022 0.000 1.074 237 H CA -0.911 55.115 56.048 -0.038 0.000 1.203 237 H CB 1.938 31.663 29.762 -0.062 0.000 1.558 237 H HN 0.794 nan 8.280 nan 0.000 0.522 238 K N 3.895 123.958 120.400 -0.562 0.000 2.471 238 K HA 0.642 4.962 4.320 0.000 0.000 0.252 238 K C -1.420 174.869 176.600 -0.518 0.000 0.938 238 K CA -0.776 55.293 56.287 -0.365 0.000 0.796 238 K CB 1.654 34.022 32.500 -0.220 0.000 1.161 238 K HN 0.573 nan 8.250 nan 0.000 0.425 239 A N 4.174 126.820 122.820 -0.290 0.000 2.354 239 A HA 0.417 4.737 4.320 0.000 0.000 0.269 239 A C -0.828 176.657 177.584 -0.164 0.000 1.109 239 A CA -0.343 51.553 52.037 -0.235 0.000 0.800 239 A CB 0.412 19.179 19.000 -0.389 0.000 1.045 239 A HN 0.780 nan 8.150 nan 0.000 0.489 240 K N 0.681 121.012 120.400 -0.115 0.000 2.375 240 K HA 0.486 4.806 4.320 0.000 0.000 0.249 240 K C -1.102 175.320 176.600 -0.296 0.000 0.942 240 K CA -0.931 55.123 56.287 -0.388 0.000 0.806 240 K CB 1.503 33.541 32.500 -0.769 0.000 1.227 240 K HN 0.912 nan 8.250 nan 0.000 0.430 241 H N -1.296 117.816 119.070 0.071 0.000 2.672 241 H HA -0.132 4.424 4.556 0.000 0.000 0.325 241 H C -0.521 174.856 175.328 0.082 0.000 1.158 241 H CA -0.337 55.747 56.048 0.059 0.000 1.134 241 H CB -1.797 28.004 29.762 0.065 0.000 1.553 241 H HN 0.103 nan 8.280 nan 0.000 0.419 242 V N 0.967 120.951 119.914 0.116 0.000 2.649 242 V HA 0.302 4.422 4.120 0.000 0.000 0.292 242 V C 0.751 176.812 176.094 -0.055 0.000 1.055 242 V CA -0.019 62.335 62.300 0.089 0.000 1.023 242 V CB 1.797 33.623 31.823 0.005 0.000 0.992 242 V HN 0.374 nan 8.190 nan 0.000 0.480 243 K N 2.088 122.416 120.400 -0.120 0.000 2.502 243 K HA 0.849 5.170 4.320 0.000 0.000 0.257 243 K C -1.021 175.230 176.600 -0.583 0.000 0.938 243 K CA -0.612 55.406 56.287 -0.447 0.000 0.819 243 K CB 2.727 34.911 32.500 -0.526 0.000 1.333 243 K HN 0.838 nan 8.250 nan 0.000 0.434 244 A N 2.009 124.283 122.820 -0.910 0.000 2.594 244 A HA 0.770 5.090 4.320 0.000 0.000 0.295 244 A C -1.998 175.262 177.584 -0.541 0.000 1.071 244 A CA -0.774 50.906 52.037 -0.594 0.000 0.685 244 A CB 1.379 19.856 19.000 -0.871 0.000 1.285 244 A HN 0.628 nan 8.150 nan 0.000 0.405 245 W N -0.496 120.920 121.300 0.194 0.000 2.950 245 W HA 0.458 5.118 4.660 0.000 0.000 0.340 245 W C -0.584 176.126 176.519 0.318 0.000 1.139 245 W CA -0.557 56.940 57.345 0.254 0.000 1.188 245 W CB 1.620 31.249 29.460 0.281 0.000 1.426 245 W HN 1.137 nan 8.180 nan 0.000 0.531 246 C N 2.691 122.272 119.300 0.468 0.000 3.044 246 C HA -0.161 4.299 4.460 0.000 0.000 0.280 246 C C -1.625 173.499 174.990 0.224 0.000 1.109 246 C CA -1.208 57.989 59.018 0.298 0.000 2.542 246 C CB -2.701 25.194 27.740 0.259 0.000 1.546 246 C HN 0.147 nan 8.230 nan 0.000 0.467 247 P HA 0.374 nan 4.420 nan 0.000 0.269 247 P C 0.060 177.310 177.300 -0.083 0.000 1.215 247 P CA 0.720 63.817 63.100 -0.005 0.000 0.780 247 P CB 0.656 32.348 31.700 -0.013 0.000 0.898 248 R N 1.314 121.705 120.500 -0.181 0.000 2.867 248 R HA 0.576 4.916 4.340 0.000 0.000 0.268 248 R C -2.317 173.887 176.300 -0.161 0.000 1.014 248 R CA -2.117 53.881 56.100 -0.171 0.000 0.946 248 R CB 0.760 30.924 30.300 -0.228 0.000 1.208 248 R HN 0.362 nan 8.270 nan 0.000 0.477 249 P HA 0.125 nan 4.420 nan 0.000 0.272 249 P C -2.424 174.827 177.300 -0.082 0.000 1.223 249 P CA -1.123 61.915 63.100 -0.103 0.000 0.784 249 P CB -0.184 31.463 31.700 -0.088 0.000 0.923 250 P HA 0.181 nan 4.420 nan 0.000 0.271 250 P C -0.064 177.225 177.300 -0.018 0.000 1.218 250 P CA -0.376 62.707 63.100 -0.029 0.000 0.780 250 P CB 0.500 32.181 31.700 -0.032 0.000 0.901 251 R N 2.264 122.775 120.500 0.019 0.000 2.504 251 R HA 0.165 4.505 4.340 0.000 0.000 0.291 251 R C 0.898 177.135 176.300 -0.105 0.000 0.974 251 R CA 0.773 56.848 56.100 -0.042 0.000 1.077 251 R CB -0.606 29.631 30.300 -0.104 0.000 0.926 251 R HN 0.559 nan 8.270 nan 0.000 0.407 252 A N 5.395 128.140 122.820 -0.125 0.000 2.267 252 A HA 0.283 4.604 4.320 0.000 0.000 0.213 252 A C 0.048 177.543 177.584 -0.149 0.000 1.192 252 A CA 0.152 52.112 52.037 -0.128 0.000 0.851 252 A CB 0.061 18.984 19.000 -0.128 0.000 0.881 252 A HN 0.550 nan 8.150 nan 0.000 0.494 253 L N -1.168 119.943 121.223 -0.186 0.000 2.303 253 L HA 0.396 4.736 4.340 0.000 0.000 0.256 253 L C -0.174 176.570 176.870 -0.209 0.000 1.034 253 L CA -1.003 53.741 54.840 -0.160 0.000 0.832 253 L CB 1.437 43.415 42.059 -0.135 0.000 1.403 253 L HN 0.092 nan 8.230 nan 0.000 0.419 254 E N 0.145 120.278 120.200 -0.113 0.000 2.415 254 E HA 0.082 4.432 4.350 0.000 0.000 0.262 254 E C -1.422 175.128 176.600 -0.083 0.000 1.038 254 E CA 0.276 56.622 56.400 -0.090 0.000 0.921 254 E CB 0.554 30.257 29.700 0.005 0.000 0.950 254 E HN 0.262 nan 8.360 nan 0.000 0.438 255 Y N 0.092 120.429 120.300 0.062 0.000 2.301 255 Y HA 0.034 4.584 4.550 0.000 0.000 0.325 255 Y C 1.699 177.630 175.900 0.052 0.000 1.203 255 Y CA 0.121 58.259 58.100 0.063 0.000 1.255 255 Y CB 1.356 39.837 38.460 0.036 0.000 1.232 255 Y HN 0.590 nan 8.280 nan 0.000 0.501 256 T N -1.855 112.837 114.554 0.230 0.000 2.989 256 T HA 0.387 4.737 4.350 0.000 0.000 0.250 256 T C 0.390 175.146 174.700 0.094 0.000 0.981 256 T CA -0.227 61.952 62.100 0.131 0.000 0.980 256 T CB 0.444 69.369 68.868 0.094 0.000 1.133 256 T HN 0.458 nan 8.240 nan 0.000 0.489 257 R N 0.439 120.995 120.500 0.094 0.000 2.808 257 R HA 0.792 5.132 4.340 0.000 0.000 0.272 257 R C -1.162 175.130 176.300 -0.014 0.000 0.995 257 R CA -0.797 55.328 56.100 0.042 0.000 0.917 257 R CB 1.958 32.286 30.300 0.046 0.000 1.217 257 R HN 0.297 nan 8.270 nan 0.000 0.471 258 A N 0.837 123.621 122.820 -0.061 0.000 2.340 258 A HA 0.306 4.626 4.320 0.000 0.000 0.268 258 A C 0.126 177.624 177.584 -0.144 0.000 1.100 258 A CA -0.017 51.888 52.037 -0.220 0.000 0.803 258 A CB -0.071 18.777 19.000 -0.254 0.000 1.043 258 A HN 0.978 nan 8.150 nan 0.000 0.488 259 H N -0.566 118.434 119.070 -0.117 0.000 3.366 259 H HA -0.142 4.414 4.556 0.000 0.000 0.233 259 H C -0.021 175.254 175.328 -0.088 0.000 1.102 259 H CA 1.825 57.800 56.048 -0.123 0.000 1.184 259 H CB -1.064 28.628 29.762 -0.116 0.000 1.216 259 H HN 0.775 nan 8.280 nan 0.000 0.317 260 R N -0.129 120.397 120.500 0.044 0.000 2.744 260 R HA 0.310 4.651 4.340 0.000 0.000 0.279 260 R C 1.211 177.583 176.300 0.120 0.000 0.977 260 R CA 0.263 56.405 56.100 0.070 0.000 0.906 260 R CB 1.184 31.530 30.300 0.076 0.000 1.197 260 R HN 0.183 nan 8.270 nan 0.000 0.463 261 T N -2.000 112.654 114.554 0.167 0.000 3.169 261 T HA 0.064 4.414 4.350 0.000 0.000 0.250 261 T C 0.449 175.287 174.700 0.230 0.000 1.111 261 T CA -0.373 61.882 62.100 0.257 0.000 1.010 261 T CB -0.326 68.733 68.868 0.319 0.000 0.984 261 T HN 0.329 nan 8.240 nan 0.000 0.537 262 N N 2.353 121.119 118.700 0.109 0.000 2.294 262 N HA 0.137 4.877 4.740 0.000 0.000 0.248 262 N C 0.185 175.711 175.510 0.028 0.000 1.242 262 N CA 0.100 53.118 53.050 -0.053 0.000 0.848 262 N CB 0.108 38.566 38.487 -0.048 0.000 1.084 262 N HN 0.574 nan 8.380 nan 0.000 0.457 263 F N -2.159 117.828 119.950 0.061 0.000 2.925 263 F HA 0.435 4.962 4.527 0.000 0.000 0.355 263 F C 0.411 176.227 175.800 0.027 0.000 1.073 263 F CA -0.787 57.234 58.000 0.035 0.000 1.127 263 F CB -0.213 38.794 39.000 0.012 0.000 1.123 263 F HN 0.081 nan 8.300 nan 0.000 0.551 264 K N 2.634 122.917 120.400 -0.195 0.000 2.368 264 K HA 0.496 4.816 4.320 0.000 0.000 0.282 264 K C -0.813 175.802 176.600 0.024 0.000 1.035 264 K CA 0.157 56.435 56.287 -0.015 0.000 0.973 264 K CB 0.442 32.856 32.500 -0.144 0.000 0.957 264 K HN 0.404 nan 8.250 nan 0.000 0.474 265 I N 2.930 123.539 120.570 0.065 0.000 2.530 265 I HA 0.187 4.357 4.170 0.000 0.000 0.297 265 I C 0.003 176.142 176.117 0.036 0.000 1.011 265 I CA -1.037 60.292 61.300 0.048 0.000 1.107 265 I CB 1.906 39.940 38.000 0.057 0.000 1.285 265 I HN 0.674 nan 8.210 nan 0.000 0.436 266 E N 5.635 125.850 120.200 0.025 0.000 2.376 266 E HA -0.055 4.295 4.350 0.000 0.000 0.266 266 E C -0.644 175.969 176.600 0.022 0.000 1.009 266 E CA 0.016 56.429 56.400 0.020 0.000 0.902 266 E CB 0.339 30.048 29.700 0.015 0.000 0.972 266 E HN 0.484 nan 8.360 nan 0.000 0.439 267 D N 3.329 123.742 120.400 0.022 0.000 2.737 267 D HA -0.213 4.427 4.640 0.000 0.000 0.238 267 D C -0.838 175.476 176.300 0.023 0.000 1.157 267 D CA 0.992 55.005 54.000 0.020 0.000 0.694 267 D CB -0.442 40.367 40.800 0.016 0.000 1.021 267 D HN 0.530 nan 8.370 nan 0.000 0.420 268 R N -0.244 120.273 120.500 0.030 0.000 2.633 268 R HA 0.190 4.530 4.340 0.000 0.000 0.256 268 R C -0.361 175.963 176.300 0.041 0.000 1.131 268 R CA -0.540 55.579 56.100 0.032 0.000 0.994 268 R CB 1.442 31.762 30.300 0.034 0.000 1.261 268 R HN 0.112 nan 8.270 nan 0.000 0.446 269 S N 2.698 118.418 115.700 0.033 0.000 2.617 269 S HA 0.437 4.907 4.470 0.000 0.000 0.269 269 S C 0.751 175.375 174.600 0.039 0.000 1.292 269 S CA -0.759 57.463 58.200 0.036 0.000 1.010 269 S CB 0.933 64.146 63.200 0.022 0.000 0.944 269 S HN 0.446 nan 8.310 nan 0.000 0.536 270 I N 1.718 122.312 120.570 0.041 0.000 2.598 270 I HA 0.131 4.301 4.170 0.000 0.000 0.284 270 I C 0.264 176.372 176.117 -0.015 0.000 1.140 270 I CA 0.294 61.605 61.300 0.019 0.000 1.420 270 I CB 0.354 38.351 38.000 -0.005 0.000 1.387 270 I HN 0.580 nan 8.210 nan 0.000 0.553 271 Q N 6.317 126.103 119.800 -0.024 0.000 2.347 271 Q HA 0.327 4.667 4.340 0.000 0.000 0.265 271 Q C -0.337 175.632 176.000 -0.052 0.000 1.024 271 Q CA -0.675 55.110 55.803 -0.031 0.000 0.731 271 Q CB 1.350 30.080 28.738 -0.014 0.000 1.245 271 Q HN 0.763 nan 8.270 nan 0.000 0.472 272 T N -0.545 113.971 114.554 -0.063 0.000 2.852 272 T HA 0.713 5.063 4.350 0.000 0.000 0.281 272 T C 0.776 175.444 174.700 -0.053 0.000 0.993 272 T CA -0.169 61.887 62.100 -0.074 0.000 0.933 272 T CB 1.131 69.948 68.868 -0.085 0.000 1.187 272 T HN 0.511 nan 8.240 nan 0.000 0.559 273 A N -0.204 122.584 122.820 -0.053 0.000 2.278 273 A HA 0.394 4.714 4.320 0.000 0.000 0.212 273 A C 0.857 178.420 177.584 -0.035 0.000 1.213 273 A CA -0.412 51.602 52.037 -0.039 0.000 0.840 273 A CB -0.929 18.049 19.000 -0.037 0.000 0.866 273 A HN 0.760 nan 8.150 nan 0.000 0.489 274 I N 0.913 121.460 120.570 -0.039 0.000 2.496 274 I HA 0.146 4.316 4.170 0.000 0.000 0.285 274 I C -0.466 175.635 176.117 -0.027 0.000 1.080 274 I CA -0.164 61.116 61.300 -0.033 0.000 1.404 274 I CB 1.441 39.419 38.000 -0.037 0.000 1.403 274 I HN -0.125 nan 8.210 nan 0.000 0.539 275 V N 5.215 125.116 119.914 -0.022 0.000 2.435 275 V HA 0.277 4.397 4.120 0.000 0.000 0.290 275 V C 0.511 176.595 176.094 -0.017 0.000 1.030 275 V CA -0.614 61.675 62.300 -0.018 0.000 0.881 275 V CB 1.784 33.597 31.823 -0.015 0.000 0.983 275 V HN 0.886 nan 8.190 nan 0.000 0.445 276 T N 3.398 117.943 114.554 -0.015 0.000 2.849 276 T HA 0.658 5.008 4.350 0.000 0.000 0.284 276 T C -0.212 174.481 174.700 -0.011 0.000 1.004 276 T CA -0.767 61.325 62.100 -0.014 0.000 1.021 276 T CB 1.243 70.104 68.868 -0.012 0.000 1.013 276 T HN 0.850 nan 8.240 nan 0.000 0.527 277 R N 1.160 121.654 120.500 -0.011 0.000 2.837 277 R HA 0.504 4.844 4.340 0.000 0.000 0.271 277 R C -2.399 173.896 176.300 -0.008 0.000 0.993 277 R CA -1.787 54.308 56.100 -0.009 0.000 0.931 277 R CB 0.176 30.470 30.300 -0.009 0.000 1.206 277 R HN 0.424 nan 8.270 nan 0.000 0.474 278 P HA 0.133 nan 4.420 nan 0.000 0.216 278 P C 0.213 177.510 177.300 -0.006 0.000 1.153 278 P CA 0.758 63.854 63.100 -0.006 0.000 0.844 278 P CB 0.384 32.081 31.700 -0.005 0.000 0.787 279 I N -0.447 120.119 120.570 -0.006 0.000 2.656 279 I HA 0.210 4.381 4.170 0.000 0.000 0.292 279 I C 0.633 176.746 176.117 -0.007 0.000 1.144 279 I CA -1.148 60.149 61.300 -0.006 0.000 1.038 279 I CB 2.315 40.312 38.000 -0.005 0.000 1.244 279 I HN -0.239 nan 8.210 nan 0.000 0.420 280 I N 2.301 122.867 120.570 -0.007 0.000 3.735 280 I HA 0.089 4.260 4.170 0.000 0.000 0.310 280 I C 0.936 177.049 176.117 -0.007 0.000 1.270 280 I CA 0.566 61.862 61.300 -0.007 0.000 1.207 280 I CB -0.363 37.632 38.000 -0.008 0.000 1.013 280 I HN 0.645 nan 8.210 nan 0.000 0.452 281 T N -2.448 112.103 114.554 -0.006 0.000 3.186 281 T HA 0.256 4.607 4.350 0.000 0.000 0.257 281 T C 0.460 175.157 174.700 -0.005 0.000 1.029 281 T CA -0.218 61.879 62.100 -0.006 0.000 0.916 281 T CB -0.328 68.537 68.868 -0.005 0.000 1.041 281 T HN 0.247 nan 8.240 nan 0.000 0.562 282 T N 2.132 116.682 114.554 -0.006 0.000 2.949 282 T HA 0.720 5.070 4.350 0.000 0.000 0.300 282 T C 0.260 174.956 174.700 -0.007 0.000 0.988 282 T CA -0.646 61.450 62.100 -0.006 0.000 0.993 282 T CB 1.518 70.383 68.868 -0.005 0.000 0.984 282 T HN 0.469 nan 8.240 nan 0.000 0.442 283 A N 0.000 122.816 122.820 -0.007 0.000 2.254 283 A HA 0.000 4.320 4.320 0.000 0.000 0.244 283 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 283 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 283 A HN 0.000 nan 8.150 nan 0.000 0.486