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 3hve_1_A DATA FIRST_RESID 8 DATA SEQUENCE SDPQHAARLL RALSSFREXX RFCDAHLVLD GEEIPVQKNI LAAASPYIRT DATA SEQUENCE KLXXXXXXXX XXXYKIELEG ISVXVXREIL DYIFSGQIRL NXDTIQDVVQ DATA SEQUENCE AADLLLLTDL KTLCCEFLEG CIAAENCIGI RDFALHYCLH HVHYLATEYL DATA SEQUENCE ETHFRDVSST EEFLELSPQK LKEVISLEXX XXXXXRYVFE AVIRWIAHXX DATA SEQUENCE EIRKVHXKDV XSALWVSGLD XSYLREQXLN EPLVREIVKE 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.591 174.600 -0.015 0.000 1.055 8 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 8 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 9 D N 3.373 123.766 120.400 -0.012 0.000 2.491 9 D HA 0.379 5.021 4.640 0.002 0.000 0.232 9 D C -1.864 174.462 176.300 0.043 0.000 1.334 9 D CA -0.668 53.340 54.000 0.014 0.000 0.909 9 D CB 1.549 42.362 40.800 0.022 0.000 1.513 9 D HN 0.153 nan 8.370 nan 0.000 0.514 10 P HA -0.145 nan 4.420 nan 0.000 0.225 10 P C 1.043 178.374 177.300 0.051 0.000 1.148 10 P CA 0.560 63.685 63.100 0.041 0.000 0.779 10 P CB 0.551 32.263 31.700 0.020 0.000 0.780 11 Q N -0.905 118.923 119.800 0.046 0.000 2.466 11 Q HA -0.089 4.253 4.340 0.002 0.000 0.210 11 Q C 1.782 177.808 176.000 0.043 0.000 0.961 11 Q CA 0.441 56.261 55.803 0.029 0.000 0.953 11 Q CB -1.093 27.655 28.738 0.018 0.000 1.011 11 Q HN 0.398 nan 8.270 nan 0.000 0.516 12 H N -0.797 118.260 119.070 -0.022 0.000 2.256 12 H HA -0.015 4.543 4.556 0.003 0.000 0.301 12 H C 1.644 176.954 175.328 -0.030 0.000 1.062 12 H CA 2.306 58.340 56.048 -0.024 0.000 1.283 12 H CB -0.209 29.540 29.762 -0.021 0.000 1.379 12 H HN 0.229 nan 8.280 nan 0.000 0.493 13 A N 1.059 123.795 122.820 -0.141 0.000 1.883 13 A HA -0.100 4.221 4.320 0.002 0.000 0.217 13 A C 2.569 180.059 177.584 -0.156 0.000 1.186 13 A CA 2.061 53.980 52.037 -0.195 0.000 0.624 13 A CB -1.500 17.464 19.000 -0.059 0.000 0.822 13 A HN 0.667 nan 8.150 nan 0.000 0.444 14 A N -1.220 121.545 122.820 -0.092 0.000 2.178 14 A HA -0.085 4.237 4.320 0.002 0.000 0.218 14 A C 2.155 179.685 177.584 -0.089 0.000 1.157 14 A CA 1.542 53.533 52.037 -0.076 0.000 0.689 14 A CB -0.395 18.578 19.000 -0.046 0.000 0.787 14 A HN 0.561 nan 8.150 nan 0.000 0.465 15 R N -1.606 118.822 120.500 -0.120 0.000 2.087 15 R HA 0.132 4.473 4.340 0.002 0.000 0.216 15 R C 1.999 178.199 176.300 -0.165 0.000 1.114 15 R CA 0.828 56.856 56.100 -0.120 0.000 1.002 15 R CB -0.301 29.938 30.300 -0.101 0.000 0.903 15 R HN 0.441 nan 8.270 nan 0.000 0.445 16 L N 0.992 122.070 121.223 -0.242 0.000 2.083 16 L HA -0.125 4.217 4.340 0.002 0.000 0.209 16 L C 1.916 178.671 176.870 -0.193 0.000 1.083 16 L CA 1.458 56.147 54.840 -0.253 0.000 0.752 16 L CB -0.383 41.465 42.059 -0.351 0.000 0.899 16 L HN 0.180 nan 8.230 nan 0.000 0.433 17 L N -0.611 120.523 121.223 -0.147 0.000 2.141 17 L HA -0.134 4.207 4.340 0.002 0.000 0.209 17 L C 2.619 179.465 176.870 -0.040 0.000 1.094 17 L CA 1.525 56.322 54.840 -0.072 0.000 0.763 17 L CB -0.660 41.358 42.059 -0.069 0.000 0.908 17 L HN 0.257 nan 8.230 nan 0.000 0.437 18 R N -1.003 119.441 120.500 -0.093 0.000 2.115 18 R HA -0.066 4.275 4.340 0.002 0.000 0.230 18 R C 2.131 178.311 176.300 -0.200 0.000 1.111 18 R CA 1.002 57.038 56.100 -0.107 0.000 0.976 18 R CB -0.161 30.081 30.300 -0.097 0.000 0.870 18 R HN 0.514 nan 8.270 nan 0.000 0.445 19 A N 0.925 123.592 122.820 -0.254 0.000 1.855 19 A HA -0.142 4.180 4.320 0.002 0.000 0.215 19 A C 1.887 179.064 177.584 -0.677 0.000 1.191 19 A CA 0.869 52.655 52.037 -0.419 0.000 0.613 19 A CB -0.537 18.235 19.000 -0.380 0.000 0.829 19 A HN 0.189 nan 8.150 nan 0.000 0.442 20 L N 0.352 121.273 121.223 -0.504 0.000 2.051 20 L HA -0.187 4.154 4.340 0.002 0.000 0.214 20 L C 2.809 179.427 176.870 -0.421 0.000 1.076 20 L CA 2.183 56.758 54.840 -0.442 0.000 0.758 20 L CB -1.520 40.538 42.059 -0.002 0.000 0.890 20 L HN 0.509 nan 8.230 nan 0.000 0.433 21 S N -0.411 115.054 115.700 -0.391 0.000 2.380 21 S HA -0.222 4.249 4.470 0.002 0.000 0.229 21 S C 2.088 176.392 174.600 -0.493 0.000 1.043 21 S CA 2.002 59.803 58.200 -0.665 0.000 1.038 21 S CB -0.214 62.753 63.200 -0.389 0.000 0.872 21 S HN 0.691 nan 8.310 nan 0.000 0.456 22 S N -0.369 115.113 115.700 -0.363 0.000 2.561 22 S HA 0.172 4.644 4.470 0.002 0.000 0.225 22 S C 0.619 175.235 174.600 0.026 0.000 0.977 22 S CA -0.047 58.045 58.200 -0.180 0.000 0.926 22 S CB -0.439 62.682 63.200 -0.132 0.000 0.769 22 S HN 0.430 nan 8.310 nan 0.000 0.533 23 F N 3.101 122.934 119.950 -0.194 0.000 2.949 23 F HA 0.412 4.940 4.527 0.002 0.000 0.291 23 F C 0.831 176.596 175.800 -0.059 0.000 1.214 23 F CA -1.226 56.694 58.000 -0.132 0.000 1.381 23 F CB -0.747 38.015 39.000 -0.398 0.000 1.066 23 F HN 0.075 nan 8.300 nan 0.000 0.520 24 R N 2.165 122.708 120.500 0.073 0.000 2.280 24 R HA 0.421 4.763 4.340 0.002 0.000 0.326 24 R C -0.341 175.990 176.300 0.053 0.000 1.080 24 R CA 0.013 56.115 56.100 0.003 0.000 1.002 24 R CB 0.642 30.869 30.300 -0.122 0.000 1.136 24 R HN 0.489 nan 8.270 nan 0.000 0.509 29 F N 0.354 120.232 119.950 -0.120 0.000 2.717 29 F HA 0.427 4.955 4.527 0.002 0.000 0.297 29 F C 0.190 175.968 175.800 -0.035 0.000 1.113 29 F CA -0.415 57.518 58.000 -0.112 0.000 1.319 29 F CB 0.966 39.857 39.000 -0.182 0.000 1.097 29 F HN -0.055 nan 8.300 nan 0.000 0.595 30 C N 2.815 122.182 119.300 0.111 0.000 2.442 30 C HA 0.106 4.567 4.460 0.002 0.000 0.362 30 C C 0.911 175.910 174.990 0.015 0.000 1.242 30 C CA -0.718 58.328 59.018 0.047 0.000 1.741 30 C CB -0.976 26.748 27.740 -0.026 0.000 2.378 30 C HN 0.434 nan 8.230 nan 0.000 0.549 31 D N 1.276 121.698 120.400 0.037 0.000 2.368 31 D HA 0.404 5.045 4.640 0.002 0.000 0.218 31 D C 0.323 176.666 176.300 0.071 0.000 1.112 31 D CA 0.129 54.158 54.000 0.049 0.000 0.834 31 D CB 0.190 41.023 40.800 0.054 0.000 0.953 31 D HN 0.586 nan 8.370 nan 0.000 0.505 32 A N -0.591 122.248 122.820 0.031 0.000 2.524 32 A HA 0.644 4.966 4.320 0.002 0.000 0.303 32 A C -1.543 176.012 177.584 -0.048 0.000 1.195 32 A CA -0.829 51.263 52.037 0.092 0.000 0.651 32 A CB 1.381 20.450 19.000 0.114 0.000 1.323 32 A HN 0.191 nan 8.150 nan 0.000 0.479 33 H N -0.888 118.247 119.070 0.109 0.000 2.974 33 H HA 0.488 5.046 4.556 0.003 0.000 0.366 33 H C -1.884 173.502 175.328 0.096 0.000 1.155 33 H CA -0.515 55.587 56.048 0.088 0.000 1.186 33 H CB 1.825 31.628 29.762 0.068 0.000 1.799 33 H HN 0.421 nan 8.280 nan 0.000 0.541 34 L N 3.228 124.565 121.223 0.189 0.000 2.272 34 L HA 0.240 4.582 4.340 0.002 0.000 0.289 34 L C -0.442 176.514 176.870 0.144 0.000 1.032 34 L CA -0.539 54.391 54.840 0.150 0.000 0.810 34 L CB 1.276 43.405 42.059 0.116 0.000 1.205 34 L HN 0.364 nan 8.230 nan 0.000 0.422 35 V N 6.804 126.792 119.914 0.123 0.000 2.284 35 V HA 0.359 4.481 4.120 0.002 0.000 0.260 35 V C -0.117 176.024 176.094 0.079 0.000 1.084 35 V CA -0.341 62.014 62.300 0.092 0.000 0.894 35 V CB 0.595 32.463 31.823 0.074 0.000 1.119 35 V HN 0.469 nan 8.190 nan 0.000 0.484 36 L N 3.561 124.828 121.223 0.072 0.000 2.354 36 L HA 0.692 5.033 4.340 0.002 0.000 0.269 36 L C 0.577 177.476 176.870 0.048 0.000 1.005 36 L CA 0.081 54.957 54.840 0.060 0.000 0.819 36 L CB 1.657 43.752 42.059 0.060 0.000 1.311 36 L HN 0.450 nan 8.230 nan 0.000 0.423 37 D N 2.036 122.461 120.400 0.041 0.000 4.072 37 D HA -0.256 4.386 4.640 0.002 0.000 0.146 37 D C 0.882 177.201 176.300 0.031 0.000 0.777 37 D CA 2.171 56.191 54.000 0.033 0.000 1.099 37 D CB -0.834 39.984 40.800 0.030 0.000 0.497 37 D HN 0.886 nan 8.370 nan 0.000 0.483 38 G N 0.878 109.695 108.800 0.028 0.000 3.969 38 G HA2 0.437 4.398 3.960 0.002 0.000 0.291 38 G HA3 0.437 4.398 3.960 0.002 0.000 0.291 38 G C -0.218 174.697 174.900 0.025 0.000 1.016 38 G CA -0.049 45.065 45.100 0.023 0.000 0.819 38 G HN 0.286 nan 8.290 nan 0.000 0.493 39 E N 0.040 120.261 120.200 0.035 0.000 2.339 39 E HA 0.539 4.890 4.350 0.002 0.000 0.262 39 E C -0.995 175.642 176.600 0.062 0.000 0.934 39 E CA -0.746 55.679 56.400 0.042 0.000 0.802 39 E CB 2.121 31.849 29.700 0.046 0.000 1.275 39 E HN 0.081 nan 8.360 nan 0.000 0.427 40 E N 0.939 121.188 120.200 0.081 0.000 2.227 40 E HA 0.498 4.849 4.350 0.002 0.000 0.268 40 E C -0.892 175.839 176.600 0.217 0.000 0.907 40 E CA -0.563 55.927 56.400 0.150 0.000 0.786 40 E CB 1.838 31.590 29.700 0.086 0.000 1.191 40 E HN 0.302 nan 8.360 nan 0.000 0.411 41 I N 3.461 124.174 120.570 0.240 0.000 2.478 41 I HA 0.287 4.458 4.170 0.002 0.000 0.287 41 I C -2.388 173.746 176.117 0.029 0.000 1.042 41 I CA -2.441 58.945 61.300 0.143 0.000 1.067 41 I CB 2.053 40.109 38.000 0.093 0.000 1.233 41 I HN 0.206 nan 8.210 nan 0.000 0.431 42 P HA 0.269 nan 4.420 nan 0.000 0.276 42 P C -0.506 176.713 177.300 -0.136 0.000 1.264 42 P CA 0.186 63.042 63.100 -0.407 0.000 0.769 42 P CB 1.261 32.791 31.700 -0.284 0.000 0.840 43 V N 4.264 124.118 119.914 -0.099 0.000 3.074 43 V HA 0.371 4.493 4.120 0.002 0.000 0.314 43 V C 0.063 176.185 176.094 0.046 0.000 1.117 43 V CA -1.305 61.009 62.300 0.023 0.000 1.014 43 V CB 1.697 33.553 31.823 0.055 0.000 1.057 43 V HN 0.282 nan 8.190 nan 0.000 0.438 44 Q N 2.974 122.838 119.800 0.106 0.000 2.406 44 Q HA 0.201 4.542 4.340 0.002 0.000 0.242 44 Q C 0.729 176.772 176.000 0.073 0.000 1.036 44 Q CA -0.461 55.409 55.803 0.113 0.000 0.904 44 Q CB 1.366 30.210 28.738 0.175 0.000 1.244 44 Q HN 0.815 nan 8.270 nan 0.000 0.478 45 K N 3.346 123.772 120.400 0.044 0.000 2.173 45 K HA -0.265 4.056 4.320 0.002 0.000 0.207 45 K C 1.039 177.635 176.600 -0.006 0.000 1.046 45 K CA 2.130 58.421 56.287 0.007 0.000 0.929 45 K CB 0.220 32.706 32.500 -0.024 0.000 0.720 45 K HN 0.651 nan 8.250 nan 0.000 0.453 46 N N 1.203 119.909 118.700 0.010 0.000 2.148 46 N HA -0.155 4.586 4.740 0.002 0.000 0.186 46 N C 2.151 177.652 175.510 -0.015 0.000 1.031 46 N CA 1.517 54.565 53.050 -0.004 0.000 0.848 46 N CB -0.912 37.581 38.487 0.010 0.000 1.005 46 N HN 0.260 nan 8.380 nan 0.000 0.427 47 I N 0.752 121.318 120.570 -0.006 0.000 2.194 47 I HA -0.209 3.962 4.170 0.002 0.000 0.246 47 I C 2.474 178.536 176.117 -0.090 0.000 1.093 47 I CA 1.037 62.300 61.300 -0.062 0.000 1.355 47 I CB -0.227 37.744 38.000 -0.050 0.000 1.046 47 I HN 0.128 nan 8.210 nan 0.000 0.413 48 L N 0.286 121.485 121.223 -0.040 0.000 2.217 48 L HA -0.129 4.212 4.340 0.002 0.000 0.211 48 L C 2.646 179.507 176.870 -0.016 0.000 1.107 48 L CA 1.092 55.915 54.840 -0.028 0.000 0.783 48 L CB -0.232 41.839 42.059 0.019 0.000 0.919 48 L HN 0.236 nan 8.230 nan 0.000 0.442 49 A N -0.404 122.403 122.820 -0.021 0.000 1.930 49 A HA -0.017 4.305 4.320 0.002 0.000 0.215 49 A C 2.198 179.769 177.584 -0.021 0.000 1.176 49 A CA 1.116 53.141 52.037 -0.020 0.000 0.632 49 A CB -0.508 18.470 19.000 -0.037 0.000 0.819 49 A HN 0.425 nan 8.150 nan 0.000 0.445 50 A N -1.218 121.580 122.820 -0.036 0.000 2.255 50 A HA 0.475 4.796 4.320 0.002 0.000 0.206 50 A C 1.601 179.158 177.584 -0.046 0.000 1.193 50 A CA 1.325 53.338 52.037 -0.040 0.000 0.794 50 A CB -0.488 18.482 19.000 -0.051 0.000 0.794 50 A HN 1.080 nan 8.150 nan 0.000 0.481 51 A N -1.918 120.878 122.820 -0.040 0.000 2.474 51 A HA 0.476 4.798 4.320 0.002 0.000 0.221 51 A C 0.823 178.416 177.584 0.014 0.000 1.298 51 A CA 0.678 52.695 52.037 -0.032 0.000 1.008 51 A CB 0.167 19.117 19.000 -0.082 0.000 1.217 51 A HN 0.434 nan 8.150 nan 0.000 0.553 52 S N 0.902 116.619 115.700 0.029 0.000 2.532 52 S HA 0.484 4.956 4.470 0.002 0.000 0.256 52 S C -2.273 172.379 174.600 0.087 0.000 1.298 52 S CA -1.369 56.873 58.200 0.071 0.000 1.166 52 S CB 0.932 64.186 63.200 0.091 0.000 1.022 52 S HN 0.040 nan 8.310 nan 0.000 0.480 53 P HA -0.151 nan 4.420 nan 0.000 0.218 53 P C 0.681 178.050 177.300 0.116 0.000 1.146 53 P CA 0.925 64.071 63.100 0.077 0.000 0.820 53 P CB -0.006 31.738 31.700 0.072 0.000 0.778 54 Y N -0.022 120.288 120.300 0.017 0.000 2.130 54 Y HA -0.154 4.397 4.550 0.002 0.000 0.287 54 Y C 2.131 178.043 175.900 0.021 0.000 1.124 54 Y CA 1.364 59.478 58.100 0.023 0.000 1.118 54 Y CB -0.713 37.765 38.460 0.031 0.000 0.994 54 Y HN -0.239 nan 8.280 nan 0.000 0.497 55 I N 0.768 121.469 120.570 0.219 0.000 2.248 55 I HA -0.327 3.845 4.170 0.002 0.000 0.248 55 I C 2.545 178.656 176.117 -0.010 0.000 1.107 55 I CA 1.591 62.949 61.300 0.097 0.000 1.373 55 I CB -1.268 36.796 38.000 0.107 0.000 1.055 55 I HN 0.333 nan 8.210 nan 0.000 0.418 56 R N 0.809 121.307 120.500 -0.003 0.000 2.070 56 R HA -0.188 4.154 4.340 0.002 0.000 0.232 56 R C 2.491 178.754 176.300 -0.063 0.000 1.138 56 R CA 2.594 58.672 56.100 -0.036 0.000 0.936 56 R CB -0.358 29.932 30.300 -0.016 0.000 0.839 56 R HN 0.523 nan 8.270 nan 0.000 0.429 57 T N -0.985 113.530 114.554 -0.066 0.000 2.803 57 T HA -0.128 4.223 4.350 0.002 0.000 0.269 57 T C 1.465 176.105 174.700 -0.101 0.000 1.052 57 T CA 1.292 63.345 62.100 -0.079 0.000 1.136 57 T CB -0.190 68.629 68.868 -0.082 0.000 0.864 57 T HN 0.237 nan 8.240 nan 0.000 0.467 58 K N 0.473 120.788 120.400 -0.142 0.000 2.630 58 K HA 0.297 4.618 4.320 0.002 0.000 0.204 58 K C -0.436 176.132 176.600 -0.053 0.000 1.024 58 K CA -0.230 55.996 56.287 -0.101 0.000 1.157 58 K CB -0.141 32.276 32.500 -0.139 0.000 0.899 58 K HN 0.258 nan 8.250 nan 0.000 0.501 72 K N 3.586 124.050 120.400 0.106 0.000 2.656 72 K HA 0.711 5.032 4.320 0.002 0.000 0.241 72 K C -1.768 174.927 176.600 0.158 0.000 0.967 72 K CA -0.526 55.839 56.287 0.130 0.000 0.946 72 K CB 0.883 33.401 32.500 0.031 0.000 1.164 72 K HN 0.487 nan 8.250 nan 0.000 0.459 73 I N 3.724 124.431 120.570 0.228 0.000 2.291 73 I HA 0.170 4.341 4.170 0.002 0.000 0.292 73 I C 0.085 176.295 176.117 0.155 0.000 1.064 73 I CA -0.567 60.859 61.300 0.211 0.000 1.269 73 I CB 0.884 39.008 38.000 0.207 0.000 1.418 73 I HN 0.689 nan 8.210 nan 0.000 0.485 74 E N 7.231 127.507 120.200 0.126 0.000 2.194 74 E HA 0.386 4.738 4.350 0.002 0.000 0.284 74 E C -0.617 176.060 176.600 0.128 0.000 1.035 74 E CA -0.546 55.918 56.400 0.107 0.000 0.836 74 E CB 1.742 31.487 29.700 0.076 0.000 1.070 74 E HN 0.456 nan 8.360 nan 0.000 0.401 75 L N 2.565 123.859 121.223 0.120 0.000 2.312 75 L HA 0.221 4.563 4.340 0.002 0.000 0.281 75 L C 0.519 177.443 176.870 0.091 0.000 1.070 75 L CA -0.376 54.537 54.840 0.122 0.000 0.805 75 L CB 1.001 43.119 42.059 0.098 0.000 1.174 75 L HN 0.561 nan 8.230 nan 0.000 0.434 76 E N 2.529 122.783 120.200 0.089 0.000 2.001 76 E HA 0.316 4.668 4.350 0.002 0.000 0.279 76 E C 0.221 176.849 176.600 0.046 0.000 1.045 76 E CA -0.142 56.299 56.400 0.068 0.000 0.833 76 E CB 0.593 30.342 29.700 0.081 0.000 1.077 76 E HN 0.797 nan 8.360 nan 0.000 0.397 77 G N 5.132 113.958 108.800 0.043 0.000 2.473 77 G HA2 -0.220 3.741 3.960 0.002 0.000 0.289 77 G HA3 -0.220 3.741 3.960 0.002 0.000 0.289 77 G C -0.352 174.566 174.900 0.031 0.000 1.084 77 G CA 0.055 45.177 45.100 0.037 0.000 1.215 77 G HN 0.551 nan 8.290 nan 0.000 0.527 78 I N 0.875 121.463 120.570 0.029 0.000 2.627 78 I HA 0.278 4.449 4.170 0.002 0.000 0.288 78 I C 0.637 176.768 176.117 0.025 0.000 1.202 78 I CA -0.722 60.591 61.300 0.023 0.000 1.050 78 I CB 2.077 40.089 38.000 0.019 0.000 1.264 78 I HN 0.488 nan 8.210 nan 0.000 0.429 79 S N 5.011 120.722 115.700 0.018 0.000 2.546 79 S HA 0.301 4.772 4.470 0.002 0.000 0.290 79 S C 0.414 175.027 174.600 0.021 0.000 1.290 79 S CA -0.808 57.403 58.200 0.018 0.000 1.069 79 S CB 0.684 63.890 63.200 0.010 0.000 0.846 79 S HN 0.329 nan 8.310 nan 0.000 0.495 85 E N 1.761 121.993 120.200 0.053 0.000 2.106 85 E HA 0.142 4.493 4.350 0.002 0.000 0.192 85 E C 1.910 178.571 176.600 0.102 0.000 0.984 85 E CA 0.966 57.400 56.400 0.056 0.000 0.806 85 E CB -0.032 29.676 29.700 0.013 0.000 0.750 85 E HN 0.284 nan 8.360 nan 0.000 0.458 86 I N -0.038 120.588 120.570 0.093 0.000 2.315 86 I HA -0.218 3.953 4.170 0.002 0.000 0.248 86 I C 2.083 178.323 176.117 0.205 0.000 1.117 86 I CA 0.645 62.036 61.300 0.151 0.000 1.404 86 I CB -0.067 37.985 38.000 0.087 0.000 1.071 86 I HN 0.125 nan 8.210 nan 0.000 0.419 87 L N 0.192 121.504 121.223 0.148 0.000 2.093 87 L HA -0.230 4.112 4.340 0.002 0.000 0.208 87 L C 1.911 178.917 176.870 0.227 0.000 1.085 87 L CA 1.405 56.345 54.840 0.167 0.000 0.755 87 L CB -0.393 41.769 42.059 0.172 0.000 0.904 87 L HN 0.212 nan 8.230 nan 0.000 0.435 88 D N -1.403 119.111 120.400 0.191 0.000 2.149 88 D HA -0.215 4.426 4.640 0.002 0.000 0.201 88 D C 1.789 178.176 176.300 0.145 0.000 0.972 88 D CA 0.761 54.872 54.000 0.185 0.000 0.835 88 D CB -0.046 40.821 40.800 0.112 0.000 0.966 88 D HN 0.288 nan 8.370 nan 0.000 0.476 89 Y N 1.396 121.726 120.300 0.049 0.000 2.128 89 Y HA -0.210 4.341 4.550 0.001 0.000 0.284 89 Y C 1.876 177.767 175.900 -0.014 0.000 1.154 89 Y CA 1.385 59.491 58.100 0.010 0.000 1.149 89 Y CB -0.630 37.822 38.460 -0.014 0.000 0.976 89 Y HN -0.030 nan 8.280 nan 0.000 0.505 90 I N -0.701 119.589 120.570 -0.467 0.000 2.248 90 I HA -0.348 3.824 4.170 0.002 0.000 0.248 90 I C 1.873 177.613 176.117 -0.629 0.000 1.107 90 I CA 1.768 62.658 61.300 -0.684 0.000 1.373 90 I CB -0.504 37.214 38.000 -0.471 0.000 1.055 90 I HN 0.195 nan 8.210 nan 0.000 0.418 91 F N 0.102 119.916 119.950 -0.226 0.000 2.569 91 F HA -0.089 4.439 4.527 0.002 0.000 0.295 91 F C 2.626 178.330 175.800 -0.160 0.000 1.115 91 F CA 0.996 58.894 58.000 -0.170 0.000 1.450 91 F CB -0.062 38.868 39.000 -0.116 0.000 1.107 91 F HN 0.092 nan 8.300 nan 0.000 0.563 92 S N -1.720 113.972 115.700 -0.013 0.000 2.566 92 S HA 0.444 4.915 4.470 0.002 0.000 0.234 92 S C 1.796 176.360 174.600 -0.060 0.000 1.075 92 S CA 0.526 58.716 58.200 -0.016 0.000 0.926 92 S CB 0.528 63.743 63.200 0.026 0.000 0.811 92 S HN 0.386 nan 8.310 nan 0.000 0.518 93 G N 0.720 109.446 108.800 -0.125 0.000 2.179 93 G HA2 -0.142 3.819 3.960 0.002 0.000 0.220 93 G HA3 -0.142 3.819 3.960 0.002 0.000 0.220 93 G C -0.259 174.721 174.900 0.133 0.000 0.990 93 G CA -0.089 44.976 45.100 -0.057 0.000 0.646 93 G HN 0.564 nan 8.290 nan 0.000 0.517 94 Q N -0.096 119.791 119.800 0.146 0.000 2.330 94 Q HA 0.674 5.016 4.340 0.002 0.000 0.269 94 Q C -1.163 174.951 176.000 0.190 0.000 1.022 94 Q CA -0.826 55.070 55.803 0.156 0.000 0.796 94 Q CB 2.711 31.496 28.738 0.078 0.000 1.271 94 Q HN 0.331 nan 8.270 nan 0.000 0.450 95 I N 1.648 122.295 120.570 0.129 0.000 2.377 95 I HA 0.225 4.396 4.170 0.002 0.000 0.293 95 I C -0.495 175.603 176.117 -0.031 0.000 0.987 95 I CA -0.488 60.834 61.300 0.037 0.000 1.185 95 I CB 1.042 38.960 38.000 -0.135 0.000 1.341 95 I HN 0.447 nan 8.210 nan 0.000 0.455 96 R N 7.135 127.613 120.500 -0.036 0.000 2.325 96 R HA 0.440 4.781 4.340 0.002 0.000 0.323 96 R C -1.322 174.893 176.300 -0.143 0.000 1.177 96 R CA -0.419 55.643 56.100 -0.064 0.000 1.018 96 R CB -0.086 30.193 30.300 -0.034 0.000 1.070 96 R HN 0.396 nan 8.270 nan 0.000 0.495 97 L N 1.775 122.863 121.223 -0.225 0.000 2.333 97 L HA 0.662 5.003 4.340 0.002 0.000 0.269 97 L C 0.505 177.104 176.870 -0.451 0.000 1.010 97 L CA -0.182 54.395 54.840 -0.439 0.000 0.818 97 L CB 1.797 43.422 42.059 -0.724 0.000 1.306 97 L HN 0.756 nan 8.230 nan 0.000 0.430 101 T N 0.314 114.811 114.554 -0.096 0.000 2.966 101 T HA 0.225 4.577 4.350 0.002 0.000 0.254 101 T C 2.061 176.670 174.700 -0.152 0.000 0.961 101 T CA 0.118 62.150 62.100 -0.113 0.000 0.915 101 T CB 1.042 69.839 68.868 -0.118 0.000 1.186 101 T HN 0.071 nan 8.240 nan 0.000 0.505 102 I N 2.720 123.169 120.570 -0.201 0.000 2.132 102 I HA -0.434 3.737 4.170 0.002 0.000 0.238 102 I C 2.665 178.684 176.117 -0.163 0.000 1.012 102 I CA 2.260 63.427 61.300 -0.221 0.000 1.288 102 I CB -1.072 36.848 38.000 -0.132 0.000 0.997 102 I HN 0.347 nan 8.210 nan 0.000 0.402 103 Q N 0.663 120.344 119.800 -0.198 0.000 2.443 103 Q HA -0.209 4.133 4.340 0.002 0.000 0.213 103 Q C 1.216 177.192 176.000 -0.040 0.000 0.982 103 Q CA 1.728 57.451 55.803 -0.133 0.000 0.894 103 Q CB -0.395 28.186 28.738 -0.262 0.000 0.947 103 Q HN 0.561 nan 8.270 nan 0.000 0.480 104 D N 0.860 121.219 120.400 -0.068 0.000 2.137 104 D HA -0.055 4.586 4.640 0.002 0.000 0.202 104 D C 1.974 178.235 176.300 -0.065 0.000 0.970 104 D CA 1.052 55.024 54.000 -0.046 0.000 0.837 104 D CB 0.121 40.892 40.800 -0.050 0.000 0.981 104 D HN 0.162 nan 8.370 nan 0.000 0.475 105 V N 0.842 120.698 119.914 -0.098 0.000 2.970 105 V HA -0.116 4.006 4.120 0.002 0.000 0.260 105 V C 2.379 178.397 176.094 -0.126 0.000 1.100 105 V CA 0.731 62.962 62.300 -0.115 0.000 1.122 105 V CB -0.064 31.666 31.823 -0.154 0.000 0.721 105 V HN 0.038 nan 8.190 nan 0.000 0.483 106 V N -0.427 119.406 119.914 -0.136 0.000 2.599 106 V HA -0.196 3.926 4.120 0.002 0.000 0.245 106 V C 2.313 178.232 176.094 -0.292 0.000 1.046 106 V CA 1.696 63.874 62.300 -0.204 0.000 1.065 106 V CB -0.460 31.247 31.823 -0.193 0.000 0.703 106 V HN 0.551 nan 8.190 nan 0.000 0.464 107 Q N 0.585 120.236 119.800 -0.247 0.000 2.124 107 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 107 Q C 2.165 178.155 176.000 -0.017 0.000 0.977 107 Q CA 2.107 57.869 55.803 -0.069 0.000 0.850 107 Q CB -0.226 28.555 28.738 0.072 0.000 0.901 107 Q HN 0.624 nan 8.270 nan 0.000 0.429 108 A N 0.383 123.172 122.820 -0.052 0.000 1.930 108 A HA 0.054 4.375 4.320 0.002 0.000 0.215 108 A C 2.253 179.798 177.584 -0.066 0.000 1.176 108 A CA 1.206 53.212 52.037 -0.052 0.000 0.632 108 A CB -0.801 18.174 19.000 -0.042 0.000 0.819 108 A HN 0.529 nan 8.150 nan 0.000 0.445 109 A N 0.108 122.881 122.820 -0.079 0.000 1.933 109 A HA -0.195 4.126 4.320 0.002 0.000 0.218 109 A C 1.800 179.357 177.584 -0.045 0.000 1.175 109 A CA 2.196 54.190 52.037 -0.071 0.000 0.628 109 A CB -0.648 18.294 19.000 -0.096 0.000 0.814 109 A HN 0.551 nan 8.150 nan 0.000 0.444 110 D N -0.514 119.867 120.400 -0.032 0.000 2.081 110 D HA -0.160 4.481 4.640 0.002 0.000 0.194 110 D C 1.920 178.202 176.300 -0.030 0.000 0.986 110 D CA 1.250 55.266 54.000 0.027 0.000 0.837 110 D CB -0.218 40.679 40.800 0.163 0.000 0.985 110 D HN 0.150 nan 8.370 nan 0.000 0.448 111 L N 0.497 121.675 121.223 -0.074 0.000 2.010 111 L HA -0.203 4.139 4.340 0.002 0.000 0.219 111 L C 2.014 178.621 176.870 -0.438 0.000 1.077 111 L CA 1.756 56.447 54.840 -0.248 0.000 0.773 111 L CB -0.958 40.962 42.059 -0.232 0.000 0.892 111 L HN 0.272 nan 8.230 nan 0.000 0.436 112 L N -0.418 120.652 121.223 -0.256 0.000 2.599 112 L HA 0.033 4.375 4.340 0.002 0.000 0.230 112 L C 0.888 177.755 176.870 -0.005 0.000 1.141 112 L CA -0.262 54.489 54.840 -0.149 0.000 0.877 112 L CB -0.117 41.917 42.059 -0.042 0.000 1.009 112 L HN 0.242 nan 8.230 nan 0.000 0.447 113 L N 0.662 121.877 121.223 -0.013 0.000 3.664 113 L HA -0.218 4.123 4.340 0.002 0.000 0.560 113 L C -0.493 176.401 176.870 0.039 0.000 1.285 113 L CA 0.146 55.007 54.840 0.034 0.000 0.864 113 L CB -1.819 40.287 42.059 0.078 0.000 1.512 113 L HN 0.245 nan 8.230 nan 0.000 0.853 114 L N 0.525 121.762 121.223 0.024 0.000 2.494 114 L HA 0.194 4.535 4.340 0.002 0.000 0.251 114 L C 1.643 178.526 176.870 0.021 0.000 1.119 114 L CA -0.327 54.536 54.840 0.038 0.000 1.026 114 L CB 0.991 43.073 42.059 0.039 0.000 1.370 114 L HN 0.286 nan 8.230 nan 0.000 0.426 115 T N -0.985 113.587 114.554 0.030 0.000 2.665 115 T HA -0.221 4.130 4.350 0.002 0.000 0.268 115 T C 1.539 176.251 174.700 0.021 0.000 1.035 115 T CA 1.979 64.094 62.100 0.024 0.000 1.151 115 T CB -0.170 68.713 68.868 0.026 0.000 0.862 115 T HN 0.675 nan 8.240 nan 0.000 0.438 116 D N 1.860 122.284 120.400 0.041 0.000 2.137 116 D HA -0.165 4.477 4.640 0.002 0.000 0.189 116 D C 2.155 178.461 176.300 0.011 0.000 0.998 116 D CA 1.145 55.181 54.000 0.059 0.000 0.839 116 D CB -0.820 40.060 40.800 0.133 0.000 0.962 116 D HN 0.298 nan 8.370 nan 0.000 0.446 117 L N 0.896 122.087 121.223 -0.054 0.000 2.131 117 L HA -0.096 4.246 4.340 0.002 0.000 0.210 117 L C 2.276 179.043 176.870 -0.171 0.000 1.092 117 L CA 1.500 56.161 54.840 -0.298 0.000 0.759 117 L CB -0.506 41.226 42.059 -0.545 0.000 0.903 117 L HN -0.105 nan 8.230 nan 0.000 0.435 118 K N -1.040 119.311 120.400 -0.083 0.000 2.147 118 K HA -0.110 4.211 4.320 0.002 0.000 0.205 118 K C 1.802 178.399 176.600 -0.004 0.000 1.049 118 K CA 1.702 57.964 56.287 -0.040 0.000 0.936 118 K CB -0.118 32.376 32.500 -0.009 0.000 0.722 118 K HN 0.422 nan 8.250 nan 0.000 0.446 119 T N 1.593 116.147 114.554 -0.000 0.000 2.851 119 T HA -0.073 4.279 4.350 0.002 0.000 0.262 119 T C 1.777 176.493 174.700 0.027 0.000 1.043 119 T CA 0.524 62.637 62.100 0.022 0.000 1.140 119 T CB -0.015 68.863 68.868 0.016 0.000 0.872 119 T HN 0.001 nan 8.240 nan 0.000 0.446 120 L N 1.222 122.444 121.223 -0.002 0.000 2.017 120 L HA -0.062 4.279 4.340 0.002 0.000 0.208 120 L C 2.813 179.710 176.870 0.045 0.000 1.073 120 L CA 1.228 56.074 54.840 0.010 0.000 0.745 120 L CB -1.388 40.642 42.059 -0.048 0.000 0.894 120 L HN 0.365 nan 8.230 nan 0.000 0.432 121 C N -1.717 117.584 119.300 0.002 0.000 2.411 121 C HA -0.212 4.249 4.460 0.002 0.000 0.279 121 C C 3.004 178.082 174.990 0.147 0.000 1.288 121 C CA 0.593 59.641 59.018 0.050 0.000 1.764 121 C CB -1.377 26.358 27.740 -0.009 0.000 1.974 121 C HN 0.644 nan 8.230 nan 0.000 0.498 122 C N 0.194 119.564 119.300 0.117 0.000 2.457 122 C HA -0.077 4.384 4.460 0.002 0.000 0.278 122 C C 2.589 177.664 174.990 0.141 0.000 1.309 122 C CA 0.872 59.977 59.018 0.145 0.000 1.735 122 C CB -1.233 26.587 27.740 0.134 0.000 1.992 122 C HN 0.628 nan 8.230 nan 0.000 0.493 123 E N -0.091 120.182 120.200 0.122 0.000 2.017 123 E HA -0.241 4.110 4.350 0.002 0.000 0.193 123 E C 1.850 178.505 176.600 0.093 0.000 0.997 123 E CA 1.491 57.951 56.400 0.100 0.000 0.804 123 E CB -0.373 29.380 29.700 0.087 0.000 0.757 123 E HN 0.693 nan 8.360 nan 0.000 0.448 124 F N 1.663 121.615 119.950 0.003 0.000 2.065 124 F HA -0.259 4.270 4.527 0.003 0.000 0.298 124 F C 2.095 177.883 175.800 -0.018 0.000 1.112 124 F CA 1.447 59.439 58.000 -0.014 0.000 1.212 124 F CB -0.273 38.708 39.000 -0.031 0.000 0.975 124 F HN -0.047 nan 8.300 nan 0.000 0.476 125 L N 0.058 121.351 121.223 0.116 0.000 2.081 125 L HA -0.263 4.079 4.340 0.002 0.000 0.212 125 L C 2.432 179.237 176.870 -0.109 0.000 1.080 125 L CA 1.815 56.660 54.840 0.009 0.000 0.754 125 L CB -0.654 41.488 42.059 0.138 0.000 0.893 125 L HN 0.290 nan 8.230 nan 0.000 0.433 126 E N -0.461 119.707 120.200 -0.054 0.000 2.031 126 E HA -0.195 4.156 4.350 0.002 0.000 0.193 126 E C 2.051 178.566 176.600 -0.143 0.000 0.994 126 E CA 1.134 57.501 56.400 -0.056 0.000 0.800 126 E CB -0.365 29.354 29.700 0.031 0.000 0.752 126 E HN 0.566 nan 8.360 nan 0.000 0.447 127 G N 0.214 108.895 108.800 -0.199 0.000 2.586 127 G HA2 -0.215 3.747 3.960 0.002 0.000 0.215 127 G HA3 -0.215 3.747 3.960 0.002 0.000 0.215 127 G C 1.337 176.053 174.900 -0.308 0.000 1.128 127 G CA 0.531 45.492 45.100 -0.230 0.000 0.774 127 G HN 0.284 nan 8.290 nan 0.000 0.543 128 C N 0.373 119.448 119.300 -0.375 0.000 2.673 128 C HA 0.361 4.822 4.460 0.002 0.000 0.264 128 C C 1.289 176.103 174.990 -0.293 0.000 1.304 128 C CA -1.209 57.600 59.018 -0.348 0.000 1.727 128 C CB -0.799 26.722 27.740 -0.365 0.000 1.932 128 C HN 0.338 nan 8.230 nan 0.000 0.563 129 I N 2.205 122.586 120.570 -0.315 0.000 2.845 129 I HA 0.176 4.347 4.170 0.002 0.000 0.290 129 I C 0.685 176.414 176.117 -0.645 0.000 1.202 129 I CA 0.427 61.450 61.300 -0.460 0.000 1.406 129 I CB -0.142 37.569 38.000 -0.482 0.000 1.383 129 I HN 0.335 nan 8.210 nan 0.000 0.549 130 A N 5.368 127.812 122.820 -0.627 0.000 2.539 130 A HA 0.837 5.159 4.320 0.002 0.000 0.272 130 A C 0.533 177.860 177.584 -0.429 0.000 1.286 130 A CA -0.051 51.693 52.037 -0.488 0.000 0.792 130 A CB 0.719 19.584 19.000 -0.224 0.000 1.355 130 A HN 0.666 nan 8.150 nan 0.000 0.472 131 A N -1.276 121.495 122.820 -0.081 0.000 2.278 131 A HA 0.396 4.717 4.320 0.002 0.000 0.212 131 A C 0.824 178.412 177.584 0.006 0.000 1.213 131 A CA 1.348 53.424 52.037 0.065 0.000 0.840 131 A CB -0.410 18.659 19.000 0.116 0.000 0.866 131 A HN 0.640 nan 8.150 nan 0.000 0.489 132 E N -0.714 119.459 120.200 -0.044 0.000 2.406 132 E HA 0.062 4.413 4.350 0.002 0.000 0.204 132 E C 0.323 176.900 176.600 -0.039 0.000 0.820 132 E CA 0.499 56.889 56.400 -0.017 0.000 1.136 132 E CB -0.293 29.398 29.700 -0.015 0.000 1.129 132 E HN 0.569 nan 8.360 nan 0.000 0.530 133 N N 0.105 118.748 118.700 -0.096 0.000 2.623 133 N HA 0.098 4.840 4.740 0.002 0.000 0.263 133 N C 0.080 175.511 175.510 -0.132 0.000 1.218 133 N CA -0.051 52.935 53.050 -0.107 0.000 0.949 133 N CB 0.231 38.630 38.487 -0.146 0.000 1.270 133 N HN 0.085 nan 8.380 nan 0.000 0.507 134 C N -0.794 118.452 119.300 -0.090 0.000 2.426 134 C HA 0.296 4.757 4.460 0.002 0.000 0.318 134 C C 2.095 177.080 174.990 -0.008 0.000 1.451 134 C CA -0.001 58.964 59.018 -0.089 0.000 2.090 134 C CB -0.463 27.256 27.740 -0.034 0.000 2.151 134 C HN 0.501 nan 8.230 nan 0.000 0.608 135 I N 1.462 122.056 120.570 0.040 0.000 2.233 135 I HA 0.050 4.221 4.170 0.002 0.000 0.243 135 I C 2.679 178.846 176.117 0.083 0.000 1.093 135 I CA 1.686 63.033 61.300 0.078 0.000 1.380 135 I CB -0.898 37.173 38.000 0.118 0.000 1.067 135 I HN 0.507 nan 8.210 nan 0.000 0.413 136 G N 1.546 110.384 108.800 0.063 0.000 2.514 136 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 136 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 136 G C 1.687 176.646 174.900 0.099 0.000 1.198 136 G CA 0.830 45.971 45.100 0.068 0.000 0.780 136 G HN 0.326 nan 8.290 nan 0.000 0.565 137 I N 0.249 120.847 120.570 0.047 0.000 2.530 137 I HA -0.145 4.026 4.170 0.002 0.000 0.257 137 I C 2.816 179.046 176.117 0.189 0.000 1.179 137 I CA 0.950 62.305 61.300 0.091 0.000 1.440 137 I CB -0.171 37.828 38.000 -0.001 0.000 1.087 137 I HN 0.160 nan 8.210 nan 0.000 0.440 138 R N 0.538 121.118 120.500 0.133 0.000 2.127 138 R HA -0.111 4.230 4.340 0.002 0.000 0.217 138 R C 1.792 178.256 176.300 0.273 0.000 1.074 138 R CA 0.998 57.189 56.100 0.151 0.000 0.991 138 R CB 0.076 30.387 30.300 0.019 0.000 0.895 138 R HN 0.264 nan 8.270 nan 0.000 0.450 139 D N -0.084 120.452 120.400 0.227 0.000 2.123 139 D HA -0.167 4.475 4.640 0.002 0.000 0.200 139 D C 1.518 177.970 176.300 0.253 0.000 0.976 139 D CA 0.954 55.081 54.000 0.212 0.000 0.831 139 D CB -0.150 40.754 40.800 0.173 0.000 0.974 139 D HN 0.141 nan 8.370 nan 0.000 0.469 140 F N 1.817 121.851 119.950 0.140 0.000 2.134 140 F HA -0.157 4.371 4.527 0.002 0.000 0.299 140 F C 2.143 178.094 175.800 0.252 0.000 1.097 140 F CA 1.585 59.692 58.000 0.178 0.000 1.264 140 F CB -0.104 38.976 39.000 0.133 0.000 1.001 140 F HN -0.086 nan 8.300 nan 0.000 0.479 141 A N -0.018 122.972 122.820 0.283 0.000 2.014 141 A HA -0.091 4.230 4.320 0.002 0.000 0.218 141 A C 2.049 179.671 177.584 0.064 0.000 1.163 141 A CA 1.396 53.542 52.037 0.181 0.000 0.652 141 A CB -1.054 18.120 19.000 0.290 0.000 0.808 141 A HN 0.497 nan 8.150 nan 0.000 0.449 142 L N -0.822 120.438 121.223 0.062 0.000 2.027 142 L HA -0.165 4.177 4.340 0.002 0.000 0.206 142 L C 2.427 179.222 176.870 -0.124 0.000 1.074 142 L CA 2.529 57.293 54.840 -0.126 0.000 0.745 142 L CB -0.686 41.323 42.059 -0.083 0.000 0.898 142 L HN 0.617 nan 8.230 nan 0.000 0.433 143 H N -1.075 117.886 119.070 -0.182 0.000 2.293 143 H HA -0.210 4.347 4.556 0.002 0.000 0.300 143 H C 1.505 176.574 175.328 -0.431 0.000 1.082 143 H CA 2.378 58.242 56.048 -0.307 0.000 1.308 143 H CB -0.299 29.258 29.762 -0.342 0.000 1.375 143 H HN 0.489 nan 8.280 nan 0.000 0.495 144 Y N -0.748 119.508 120.300 -0.072 0.000 2.490 144 Y HA 0.153 4.704 4.550 0.002 0.000 0.281 144 Y C 1.455 177.288 175.900 -0.113 0.000 1.174 144 Y CA 0.421 58.456 58.100 -0.107 0.000 1.295 144 Y CB -0.038 38.262 38.460 -0.266 0.000 1.062 144 Y HN 0.232 nan 8.280 nan 0.000 0.522 145 C N 1.131 120.402 119.300 -0.048 0.000 4.432 145 C HA -0.219 4.242 4.460 0.002 0.000 0.294 145 C C 0.482 175.476 174.990 0.007 0.000 1.398 145 C CA -0.526 58.436 59.018 -0.093 0.000 1.988 145 C CB -2.571 25.135 27.740 -0.057 0.000 1.251 145 C HN 0.339 nan 8.230 nan 0.000 0.791 146 L N 1.806 123.063 121.223 0.057 0.000 2.448 146 L HA 0.160 4.501 4.340 0.002 0.000 0.278 146 L C 1.940 178.925 176.870 0.192 0.000 1.201 146 L CA -0.272 54.660 54.840 0.152 0.000 1.036 146 L CB -0.138 42.017 42.059 0.161 0.000 1.325 146 L HN 0.497 nan 8.230 nan 0.000 0.441 147 H N 1.115 120.264 119.070 0.131 0.000 2.287 147 H HA -0.283 4.275 4.556 0.002 0.000 0.292 147 H C 1.905 177.376 175.328 0.238 0.000 1.068 147 H CA 2.664 58.809 56.048 0.161 0.000 1.192 147 H CB 0.025 29.858 29.762 0.117 0.000 1.360 147 H HN 0.699 nan 8.280 nan 0.000 0.516 148 H N 0.567 119.798 119.070 0.269 0.000 2.426 148 H HA -0.102 4.455 4.556 0.002 0.000 0.298 148 H C 2.281 177.748 175.328 0.231 0.000 1.107 148 H CA 1.527 57.693 56.048 0.197 0.000 1.298 148 H CB -0.167 29.652 29.762 0.096 0.000 1.377 148 H HN 0.014 nan 8.280 nan 0.000 0.519 149 V N -0.274 119.780 119.914 0.235 0.000 2.427 149 V HA -0.248 3.874 4.120 0.002 0.000 0.248 149 V C 2.221 178.396 176.094 0.135 0.000 1.051 149 V CA 2.246 64.643 62.300 0.162 0.000 1.048 149 V CB -0.609 31.337 31.823 0.205 0.000 0.666 149 V HN 0.598 nan 8.190 nan 0.000 0.456 150 H N -1.272 117.860 119.070 0.104 0.000 2.389 150 H HA -0.210 4.348 4.556 0.002 0.000 0.299 150 H C 2.080 177.446 175.328 0.063 0.000 1.081 150 H CA 2.110 58.202 56.048 0.074 0.000 1.345 150 H CB -0.253 29.538 29.762 0.050 0.000 1.393 150 H HN 0.488 nan 8.280 nan 0.000 0.520 151 Y N 0.655 120.951 120.300 -0.006 0.000 2.049 151 Y HA -0.277 4.274 4.550 0.002 0.000 0.277 151 Y C 2.329 178.132 175.900 -0.161 0.000 1.143 151 Y CA 2.130 60.180 58.100 -0.084 0.000 1.115 151 Y CB -0.552 37.848 38.460 -0.100 0.000 0.975 151 Y HN 0.200 nan 8.280 nan 0.000 0.487 152 L N -0.400 120.814 121.223 -0.014 0.000 2.013 152 L HA -0.325 4.016 4.340 0.002 0.000 0.212 152 L C 2.696 179.527 176.870 -0.066 0.000 1.073 152 L CA 1.504 56.317 54.840 -0.045 0.000 0.753 152 L CB -1.074 40.953 42.059 -0.052 0.000 0.890 152 L HN 0.400 nan 8.230 nan 0.000 0.432 153 A N -1.318 121.445 122.820 -0.096 0.000 2.015 153 A HA -0.155 4.167 4.320 0.002 0.000 0.219 153 A C 2.318 179.824 177.584 -0.130 0.000 1.163 153 A CA 1.998 53.976 52.037 -0.097 0.000 0.646 153 A CB -0.632 18.311 19.000 -0.095 0.000 0.806 153 A HN 0.375 nan 8.150 nan 0.000 0.448 154 T N -0.671 113.720 114.554 -0.272 0.000 2.737 154 T HA -0.117 4.235 4.350 0.002 0.000 0.265 154 T C 1.884 176.476 174.700 -0.181 0.000 1.038 154 T CA 1.561 63.488 62.100 -0.289 0.000 1.144 154 T CB -0.141 68.481 68.868 -0.411 0.000 0.866 154 T HN 0.729 nan 8.240 nan 0.000 0.434 155 E N -0.382 119.683 120.200 -0.227 0.000 2.058 155 E HA -0.200 4.151 4.350 0.002 0.000 0.194 155 E C 1.941 178.545 176.600 0.007 0.000 0.997 155 E CA 1.280 57.586 56.400 -0.157 0.000 0.801 155 E CB -0.285 29.300 29.700 -0.192 0.000 0.746 155 E HN 0.627 nan 8.360 nan 0.000 0.450 156 Y N 1.014 121.278 120.300 -0.060 0.000 2.097 156 Y HA -0.277 4.275 4.550 0.003 0.000 0.282 156 Y C 2.240 178.179 175.900 0.065 0.000 1.152 156 Y CA 2.043 60.150 58.100 0.011 0.000 1.136 156 Y CB -0.369 38.024 38.460 -0.111 0.000 0.975 156 Y HN 0.124 nan 8.280 nan 0.000 0.498 157 L N 0.118 121.480 121.223 0.232 0.000 1.997 157 L HA -0.348 3.994 4.340 0.002 0.000 0.216 157 L C 2.267 179.205 176.870 0.114 0.000 1.074 157 L CA 2.334 57.277 54.840 0.172 0.000 0.763 157 L CB -0.447 41.670 42.059 0.098 0.000 0.890 157 L HN 0.397 nan 8.230 nan 0.000 0.434 158 E N -1.023 119.188 120.200 0.019 0.000 2.085 158 E HA -0.236 4.116 4.350 0.002 0.000 0.194 158 E C 1.715 178.284 176.600 -0.052 0.000 0.994 158 E CA 1.906 58.278 56.400 -0.047 0.000 0.801 158 E CB -0.129 29.512 29.700 -0.098 0.000 0.743 158 E HN 0.639 nan 8.360 nan 0.000 0.453 159 T N -2.592 111.925 114.554 -0.061 0.000 3.144 159 T HA 0.039 4.390 4.350 0.002 0.000 0.249 159 T C 0.846 175.326 174.700 -0.368 0.000 1.089 159 T CA 0.176 62.174 62.100 -0.170 0.000 0.989 159 T CB 0.142 68.904 68.868 -0.176 0.000 0.992 159 T HN 0.177 nan 8.240 nan 0.000 0.540 160 H N -1.206 117.751 119.070 -0.188 0.000 3.182 160 H HA 0.264 4.822 4.556 0.003 0.000 0.254 160 H C 0.592 175.866 175.328 -0.090 0.000 1.197 160 H CA -0.598 55.316 56.048 -0.223 0.000 1.061 160 H CB 0.199 29.656 29.762 -0.508 0.000 1.722 160 H HN 0.290 nan 8.280 nan 0.000 0.662 161 F N 3.020 122.906 119.950 -0.107 0.000 2.063 161 F HA -0.381 4.147 4.527 0.002 0.000 0.298 161 F C 2.735 178.430 175.800 -0.176 0.000 1.105 161 F CA 2.791 60.697 58.000 -0.156 0.000 1.215 161 F CB -0.307 38.590 39.000 -0.173 0.000 0.972 161 F HN 0.191 nan 8.300 nan 0.000 0.483 162 R N 0.249 120.691 120.500 -0.096 0.000 2.134 162 R HA -0.247 4.094 4.340 0.002 0.000 0.248 162 R C 1.946 178.108 176.300 -0.230 0.000 1.143 162 R CA 3.032 59.032 56.100 -0.166 0.000 0.957 162 R CB -2.553 27.707 30.300 -0.067 0.000 0.867 162 R HN 0.616 nan 8.270 nan 0.000 0.441 163 D N -0.519 119.791 120.400 -0.150 0.000 2.091 163 D HA 0.046 4.688 4.640 0.002 0.000 0.199 163 D C 2.284 178.487 176.300 -0.162 0.000 0.980 163 D CA 1.493 55.434 54.000 -0.098 0.000 0.831 163 D CB -0.581 40.224 40.800 0.009 0.000 0.987 163 D HN 0.282 nan 8.370 nan 0.000 0.460 164 V N 1.553 121.344 119.914 -0.206 0.000 2.370 164 V HA -0.281 3.841 4.120 0.002 0.000 0.252 164 V C 2.906 178.725 176.094 -0.458 0.000 1.068 164 V CA 2.309 64.456 62.300 -0.255 0.000 1.061 164 V CB -0.721 30.948 31.823 -0.257 0.000 0.656 164 V HN 0.486 nan 8.190 nan 0.000 0.455 165 S N -0.048 115.161 115.700 -0.819 0.000 2.407 165 S HA -0.194 4.277 4.470 0.002 0.000 0.235 165 S C 1.631 176.202 174.600 -0.048 0.000 1.036 165 S CA 1.721 59.431 58.200 -0.816 0.000 1.013 165 S CB -0.275 62.547 63.200 -0.630 0.000 0.820 165 S HN 0.651 nan 8.310 nan 0.000 0.476 166 S N 1.309 116.975 115.700 -0.057 0.000 2.602 166 S HA 0.218 4.689 4.470 0.002 0.000 0.246 166 S C 0.021 174.666 174.600 0.076 0.000 1.009 166 S CA -0.210 58.017 58.200 0.044 0.000 1.052 166 S CB 0.216 63.418 63.200 0.004 0.000 0.778 166 S HN 0.341 nan 8.310 nan 0.000 0.455 167 T N 1.404 116.044 114.554 0.143 0.000 2.829 167 T HA 0.481 4.832 4.350 0.002 0.000 0.280 167 T C 1.355 176.155 174.700 0.168 0.000 0.999 167 T CA -0.436 61.743 62.100 0.132 0.000 0.983 167 T CB 1.652 70.586 68.868 0.111 0.000 0.968 167 T HN 0.308 nan 8.240 nan 0.000 0.446 168 E N 1.726 121.985 120.200 0.098 0.000 2.204 168 E HA -0.093 4.259 4.350 0.002 0.000 0.195 168 E C 2.145 178.798 176.600 0.088 0.000 0.990 168 E CA 1.839 58.283 56.400 0.073 0.000 0.821 168 E CB -1.230 28.494 29.700 0.040 0.000 0.750 168 E HN 0.883 nan 8.360 nan 0.000 0.477 169 E N -0.429 119.836 120.200 0.108 0.000 2.072 169 E HA -0.015 4.336 4.350 0.002 0.000 0.191 169 E C 1.854 178.559 176.600 0.175 0.000 0.985 169 E CA 1.302 57.772 56.400 0.117 0.000 0.801 169 E CB -0.790 28.972 29.700 0.103 0.000 0.750 169 E HN 0.803 nan 8.360 nan 0.000 0.452 170 F N 0.274 120.268 119.950 0.073 0.000 2.367 170 F HA 0.204 4.732 4.527 0.002 0.000 0.298 170 F C 1.955 177.885 175.800 0.217 0.000 1.094 170 F CA 0.782 58.840 58.000 0.096 0.000 1.409 170 F CB 0.101 39.116 39.000 0.025 0.000 1.064 170 F HN 0.132 nan 8.300 nan 0.000 0.528 171 L N 0.543 121.746 121.223 -0.033 0.000 2.084 171 L HA -0.087 4.255 4.340 0.002 0.000 0.202 171 L C 2.317 179.185 176.870 -0.003 0.000 1.074 171 L CA 1.334 56.145 54.840 -0.049 0.000 0.757 171 L CB -0.862 41.196 42.059 -0.003 0.000 0.918 171 L HN 0.170 nan 8.230 nan 0.000 0.444 172 E N 0.983 121.188 120.200 0.009 0.000 2.485 172 E HA -0.065 4.286 4.350 0.002 0.000 0.194 172 E C 0.848 177.510 176.600 0.103 0.000 1.098 172 E CA -0.202 56.197 56.400 -0.002 0.000 0.878 172 E CB -0.090 29.606 29.700 -0.006 0.000 0.939 172 E HN 0.227 nan 8.360 nan 0.000 0.503 173 L N 1.460 122.808 121.223 0.209 0.000 2.444 173 L HA 0.030 4.372 4.340 0.002 0.000 0.251 173 L C -0.075 176.998 176.870 0.338 0.000 1.247 173 L CA 0.232 55.203 54.840 0.218 0.000 0.825 173 L CB 0.930 43.057 42.059 0.113 0.000 1.129 173 L HN -0.061 nan 8.230 nan 0.000 0.527 174 S N 1.805 117.627 115.700 0.203 0.000 2.617 174 S HA 0.397 4.868 4.470 0.002 0.000 0.283 174 S C -1.857 172.790 174.600 0.077 0.000 1.189 174 S CA -0.721 57.606 58.200 0.212 0.000 1.036 174 S CB 1.246 64.511 63.200 0.108 0.000 1.014 174 S HN 0.665 nan 8.310 nan 0.000 0.522 175 P HA -0.100 nan 4.420 nan 0.000 0.220 175 P C 1.175 178.343 177.300 -0.219 0.000 1.148 175 P CA 1.145 64.091 63.100 -0.256 0.000 0.803 175 P CB 0.082 31.799 31.700 0.028 0.000 0.782 176 Q N 0.393 120.148 119.800 -0.075 0.000 2.269 176 Q HA 0.016 4.357 4.340 0.002 0.000 0.201 176 Q C 2.376 178.339 176.000 -0.062 0.000 0.946 176 Q CA 2.070 57.840 55.803 -0.054 0.000 0.877 176 Q CB -1.459 27.276 28.738 -0.004 0.000 0.963 176 Q HN 0.442 nan 8.270 nan 0.000 0.472 177 K N 0.634 120.999 120.400 -0.057 0.000 2.076 177 K HA 0.301 4.623 4.320 0.002 0.000 0.204 177 K C 2.122 178.680 176.600 -0.069 0.000 1.051 177 K CA 1.082 57.350 56.287 -0.031 0.000 0.949 177 K CB -0.801 31.707 32.500 0.013 0.000 0.726 177 K HN 0.638 nan 8.250 nan 0.000 0.443 178 L N 0.518 121.623 121.223 -0.197 0.000 2.131 178 L HA -0.127 4.214 4.340 0.002 0.000 0.210 178 L C 2.861 179.624 176.870 -0.177 0.000 1.092 178 L CA 2.380 57.063 54.840 -0.263 0.000 0.759 178 L CB -0.443 41.154 42.059 -0.771 0.000 0.903 178 L HN 0.405 nan 8.230 nan 0.000 0.435 179 K N 0.702 120.991 120.400 -0.185 0.000 2.211 179 K HA -0.181 4.141 4.320 0.002 0.000 0.203 179 K C 1.775 178.329 176.600 -0.077 0.000 1.050 179 K CA 1.539 57.751 56.287 -0.126 0.000 0.945 179 K CB -0.779 31.654 32.500 -0.111 0.000 0.732 179 K HN 0.859 nan 8.250 nan 0.000 0.451 180 E N -0.424 119.743 120.200 -0.054 0.000 2.276 180 E HA -0.006 4.346 4.350 0.002 0.000 0.193 180 E C 1.776 178.360 176.600 -0.027 0.000 0.983 180 E CA 0.640 57.020 56.400 -0.033 0.000 0.861 180 E CB 0.001 29.695 29.700 -0.009 0.000 0.817 180 E HN 0.109 nan 8.360 nan 0.000 0.485 181 V N 1.577 121.492 119.914 0.001 0.000 2.427 181 V HA -0.207 3.915 4.120 0.002 0.000 0.248 181 V C 2.314 178.374 176.094 -0.056 0.000 1.051 181 V CA 1.492 63.818 62.300 0.042 0.000 1.048 181 V CB -0.388 31.547 31.823 0.188 0.000 0.666 181 V HN 0.341 nan 8.190 nan 0.000 0.456 182 I N -0.174 120.347 120.570 -0.082 0.000 2.439 182 I HA -0.177 3.994 4.170 0.002 0.000 0.251 182 I C 2.682 178.667 176.117 -0.221 0.000 1.139 182 I CA 1.253 62.425 61.300 -0.213 0.000 1.438 182 I CB -0.416 37.504 38.000 -0.134 0.000 1.085 182 I HN 0.361 nan 8.210 nan 0.000 0.427 183 S N 1.874 117.491 115.700 -0.138 0.000 2.404 183 S HA -0.194 4.277 4.470 0.002 0.000 0.230 183 S C 1.095 175.612 174.600 -0.138 0.000 1.046 183 S CA 1.001 59.131 58.200 -0.116 0.000 1.135 183 S CB -1.005 62.151 63.200 -0.073 0.000 1.056 183 S HN 0.289 nan 8.310 nan 0.000 0.426 184 L N 2.127 123.273 121.223 -0.130 0.000 2.640 184 L HA 0.312 4.654 4.340 0.002 0.000 0.280 184 L C 0.956 177.710 176.870 -0.194 0.000 1.229 184 L CA 0.100 54.858 54.840 -0.136 0.000 0.919 184 L CB -1.246 40.739 42.059 -0.123 0.000 1.168 184 L HN 0.514 nan 8.230 nan 0.000 0.496 194 Y N 0.999 121.337 120.300 0.064 0.000 2.333 194 Y HA 0.267 4.819 4.550 0.002 0.000 0.290 194 Y C 2.615 178.647 175.900 0.221 0.000 1.144 194 Y CA 2.494 60.660 58.100 0.111 0.000 1.228 194 Y CB -0.584 37.935 38.460 0.097 0.000 0.985 194 Y HN 0.277 nan 8.280 nan 0.000 0.542 195 V N -1.658 118.334 119.914 0.129 0.000 2.436 195 V HA -0.104 4.017 4.120 0.002 0.000 0.240 195 V C 2.107 178.331 176.094 0.217 0.000 1.040 195 V CA 0.947 63.344 62.300 0.163 0.000 1.052 195 V CB -0.769 30.943 31.823 -0.185 0.000 0.707 195 V HN 0.693 nan 8.190 nan 0.000 0.469 196 F N 1.267 121.275 119.950 0.097 0.000 2.307 196 F HA -0.164 4.364 4.527 0.002 0.000 0.301 196 F C 2.158 178.022 175.800 0.107 0.000 1.076 196 F CA 0.975 59.027 58.000 0.086 0.000 1.383 196 F CB 0.002 39.032 39.000 0.049 0.000 1.055 196 F HN 0.362 nan 8.300 nan 0.000 0.526 197 E N 0.007 120.386 120.200 0.297 0.000 2.411 197 E HA 0.534 4.886 4.350 0.002 0.000 0.204 197 E C 0.685 177.412 176.600 0.211 0.000 1.059 197 E CA 0.513 57.038 56.400 0.207 0.000 1.112 197 E CB -0.065 29.718 29.700 0.138 0.000 1.168 197 E HN 0.387 nan 8.360 nan 0.000 0.445 198 A N -1.066 121.930 122.820 0.293 0.000 2.010 198 A HA 0.353 4.674 4.320 0.002 0.000 0.193 198 A C 2.075 179.944 177.584 0.476 0.000 1.659 198 A CA 1.017 53.277 52.037 0.372 0.000 1.175 198 A CB 0.264 19.459 19.000 0.326 0.000 1.301 198 A HN 0.382 nan 8.150 nan 0.000 0.448 199 V N 0.775 120.918 119.914 0.382 0.000 2.453 199 V HA -0.125 3.996 4.120 0.002 0.000 0.247 199 V C 2.229 178.520 176.094 0.328 0.000 1.048 199 V CA 1.898 64.385 62.300 0.313 0.000 1.049 199 V CB -0.555 31.422 31.823 0.256 0.000 0.672 199 V HN 0.558 nan 8.190 nan 0.000 0.457 200 I N -0.632 120.099 120.570 0.268 0.000 2.617 200 I HA -0.106 4.066 4.170 0.002 0.000 0.256 200 I C 2.605 178.835 176.117 0.190 0.000 1.167 200 I CA 1.046 62.467 61.300 0.202 0.000 1.469 200 I CB -0.271 37.814 38.000 0.143 0.000 1.098 200 I HN 0.146 nan 8.210 nan 0.000 0.436 201 R N -0.263 120.372 120.500 0.225 0.000 2.236 201 R HA -0.160 4.181 4.340 0.002 0.000 0.208 201 R C 1.870 178.289 176.300 0.199 0.000 1.036 201 R CA 0.576 56.791 56.100 0.191 0.000 1.001 201 R CB -0.085 30.344 30.300 0.215 0.000 0.896 201 R HN 0.391 nan 8.270 nan 0.000 0.464 202 W N 1.022 122.332 121.300 0.018 0.000 2.825 202 W HA 0.057 4.719 4.660 0.002 0.000 0.243 202 W C -0.248 176.238 176.519 -0.055 0.000 1.293 202 W CA 0.442 57.725 57.345 -0.103 0.000 1.403 202 W CB 0.210 29.572 29.460 -0.163 0.000 1.134 202 W HN -0.133 nan 8.180 nan 0.000 0.666 203 I N 1.813 122.379 120.570 -0.006 0.000 2.256 203 I HA 0.145 4.317 4.170 0.002 0.000 0.294 203 I C 1.259 177.299 176.117 -0.128 0.000 1.127 203 I CA -0.032 61.192 61.300 -0.127 0.000 1.247 203 I CB 0.122 38.125 38.000 0.004 0.000 1.460 203 I HN -0.025 nan 8.210 nan 0.000 0.511 204 A N 4.077 126.767 122.820 -0.217 0.000 1.887 204 A HA 0.124 4.446 4.320 0.002 0.000 0.212 204 A C 1.343 178.851 177.584 -0.127 0.000 1.198 204 A CA 1.263 53.211 52.037 -0.148 0.000 0.628 204 A CB -0.487 18.410 19.000 -0.172 0.000 0.847 204 A HN 0.712 nan 8.150 nan 0.000 0.449 209 I N 0.455 120.981 120.570 -0.073 0.000 3.345 209 I HA 0.461 4.632 4.170 0.002 0.000 0.258 209 I C 2.267 178.336 176.117 -0.080 0.000 1.134 209 I CA 1.387 62.640 61.300 -0.078 0.000 1.457 209 I CB -0.259 37.684 38.000 -0.096 0.000 1.425 209 I HN 0.222 nan 8.210 nan 0.000 0.461 210 R N 1.412 121.837 120.500 -0.125 0.000 2.310 210 R HA 0.206 4.547 4.340 0.002 0.000 0.202 210 R C 1.427 177.743 176.300 0.025 0.000 0.933 210 R CA 0.676 56.722 56.100 -0.091 0.000 1.054 210 R CB -0.210 29.843 30.300 -0.411 0.000 0.985 210 R HN 0.578 nan 8.270 nan 0.000 0.489 211 K N 1.007 121.392 120.400 -0.025 0.000 3.216 211 K HA 0.315 4.636 4.320 0.002 0.000 0.277 211 K C 0.909 177.488 176.600 -0.035 0.000 1.246 211 K CA 0.779 57.062 56.287 -0.006 0.000 1.227 211 K CB -0.617 31.871 32.500 -0.021 0.000 1.487 211 K HN 0.253 nan 8.250 nan 0.000 0.341 212 V N -0.775 119.089 119.914 -0.083 0.000 3.137 212 V HA 0.207 4.328 4.120 0.002 0.000 0.236 212 V C 1.131 177.107 176.094 -0.196 0.000 1.260 212 V CA 0.327 62.506 62.300 -0.201 0.000 1.244 212 V CB -0.379 31.234 31.823 -0.349 0.000 1.016 212 V HN 0.676 nan 8.190 nan 0.000 0.477 216 D N 0.823 121.274 120.400 0.085 0.000 2.178 216 D HA 0.270 4.911 4.640 0.002 0.000 0.201 216 D C 1.328 177.682 176.300 0.091 0.000 0.980 216 D CA 1.701 55.760 54.000 0.098 0.000 0.842 216 D CB -0.366 40.519 40.800 0.142 0.000 0.948 216 D HN 0.478 nan 8.370 nan 0.000 0.472 220 A N 2.014 124.884 122.820 0.083 0.000 1.929 220 A HA 0.287 4.609 4.320 0.002 0.000 0.216 220 A C 1.929 179.547 177.584 0.056 0.000 1.176 220 A CA 1.291 53.415 52.037 0.144 0.000 0.628 220 A CB -0.768 18.376 19.000 0.241 0.000 0.816 220 A HN 0.542 nan 8.150 nan 0.000 0.444 221 L N -2.373 118.712 121.223 -0.231 0.000 2.042 221 L HA -0.226 4.115 4.340 0.002 0.000 0.210 221 L C 2.463 179.302 176.870 -0.052 0.000 1.076 221 L CA 1.759 56.374 54.840 -0.375 0.000 0.749 221 L CB -0.341 41.489 42.059 -0.381 0.000 0.893 221 L HN 0.755 nan 8.230 nan 0.000 0.432 222 W N -0.122 121.129 121.300 -0.081 0.000 2.354 222 W HA -0.218 4.443 4.660 0.002 0.000 0.315 222 W C 2.330 178.857 176.519 0.013 0.000 1.206 222 W CA 2.053 59.383 57.345 -0.026 0.000 1.290 222 W CB -0.420 29.029 29.460 -0.018 0.000 1.152 222 W HN -0.152 nan 8.180 nan 0.000 0.489 223 V N 0.130 120.168 119.914 0.207 0.000 2.252 223 V HA -0.378 3.744 4.120 0.002 0.000 0.249 223 V C 2.340 178.417 176.094 -0.029 0.000 1.056 223 V CA 2.355 64.711 62.300 0.093 0.000 1.022 223 V CB -1.582 30.358 31.823 0.195 0.000 0.641 223 V HN 0.169 nan 8.190 nan 0.000 0.445 224 S N 0.663 116.409 115.700 0.077 0.000 2.382 224 S HA -0.127 4.345 4.470 0.002 0.000 0.228 224 S C 1.988 176.579 174.600 -0.014 0.000 1.027 224 S CA 1.315 59.577 58.200 0.103 0.000 0.991 224 S CB -0.727 62.693 63.200 0.366 0.000 0.823 224 S HN 0.726 nan 8.310 nan 0.000 0.469 225 G N 1.074 109.814 108.800 -0.101 0.000 2.653 225 G HA2 0.062 4.024 3.960 0.002 0.000 0.212 225 G HA3 0.062 4.024 3.960 0.002 0.000 0.212 225 G C 1.342 176.087 174.900 -0.258 0.000 1.138 225 G CA 0.989 45.988 45.100 -0.169 0.000 0.782 225 G HN 0.524 nan 8.290 nan 0.000 0.535 226 L N -0.087 120.957 121.223 -0.298 0.000 2.049 226 L HA 0.381 4.722 4.340 0.002 0.000 0.203 226 L C 1.758 178.539 176.870 -0.149 0.000 1.074 226 L CA 1.973 56.633 54.840 -0.300 0.000 0.749 226 L CB -1.637 40.241 42.059 -0.302 0.000 0.907 226 L HN 0.474 nan 8.230 nan 0.000 0.439 230 Y N -1.386 118.902 120.300 -0.020 0.000 4.899 230 Y HA -0.184 4.367 4.550 0.002 0.000 0.241 230 Y C 0.864 176.768 175.900 0.006 0.000 0.976 230 Y CA 1.784 59.880 58.100 -0.006 0.000 1.952 230 Y CB -1.507 36.950 38.460 -0.004 0.000 1.496 230 Y HN 1.121 nan 8.280 nan 0.000 0.545 231 L N 0.201 121.409 121.223 -0.025 0.000 2.249 231 L HA 0.168 4.510 4.340 0.002 0.000 0.207 231 L C 2.340 179.161 176.870 -0.082 0.000 1.090 231 L CA 1.754 56.554 54.840 -0.067 0.000 0.802 231 L CB -0.602 41.476 42.059 0.031 0.000 0.947 231 L HN 0.205 nan 8.230 nan 0.000 0.453 232 R N -0.043 120.424 120.500 -0.055 0.000 2.073 232 R HA -0.214 4.127 4.340 0.002 0.000 0.234 232 R C 2.135 178.399 176.300 -0.059 0.000 1.134 232 R CA 1.812 57.885 56.100 -0.046 0.000 0.952 232 R CB -0.358 29.933 30.300 -0.016 0.000 0.850 232 R HN 0.611 nan 8.270 nan 0.000 0.433 233 E N 1.130 121.287 120.200 -0.072 0.000 2.031 233 E HA -0.156 4.196 4.350 0.002 0.000 0.193 233 E C 0.476 176.975 176.600 -0.169 0.000 0.994 233 E CA 0.828 57.179 56.400 -0.082 0.000 0.800 233 E CB 0.029 29.723 29.700 -0.011 0.000 0.752 233 E HN 0.252 nan 8.360 nan 0.000 0.447 237 N N 1.339 120.028 118.700 -0.020 0.000 2.268 237 N HA 0.229 4.970 4.740 0.002 0.000 0.204 237 N C 0.384 175.891 175.510 -0.004 0.000 1.124 237 N CA 0.697 53.740 53.050 -0.011 0.000 0.838 237 N CB 0.580 39.056 38.487 -0.020 0.000 0.994 237 N HN 0.557 nan 8.380 nan 0.000 0.489 238 E N 0.176 120.376 120.200 -0.001 0.000 2.433 238 E HA 0.373 4.724 4.350 0.002 0.000 0.273 238 E C -2.441 174.165 176.600 0.010 0.000 0.950 238 E CA -1.570 54.833 56.400 0.006 0.000 0.796 238 E CB 0.272 29.978 29.700 0.010 0.000 1.330 238 E HN -0.084 nan 8.360 nan 0.000 0.455 239 P HA 0.034 nan 4.420 nan 0.000 0.261 239 P C 1.412 178.724 177.300 0.018 0.000 1.297 239 P CA 1.245 64.353 63.100 0.014 0.000 0.757 239 P CB -0.883 30.826 31.700 0.015 0.000 1.149 240 L N -0.945 120.291 121.223 0.020 0.000 2.156 240 L HA -0.072 4.270 4.340 0.002 0.000 0.208 240 L C 2.751 179.632 176.870 0.018 0.000 1.095 240 L CA 1.505 56.361 54.840 0.026 0.000 0.770 240 L CB -1.925 40.150 42.059 0.026 0.000 0.914 240 L HN -0.050 nan 8.230 nan 0.000 0.439 241 V N 0.631 120.553 119.914 0.012 0.000 2.363 241 V HA -0.407 3.714 4.120 0.002 0.000 0.254 241 V C 3.373 179.472 176.094 0.009 0.000 1.074 241 V CA 3.100 65.405 62.300 0.009 0.000 1.069 241 V CB -1.652 30.176 31.823 0.007 0.000 0.659 241 V HN 0.876 nan 8.190 nan 0.000 0.455 242 R N 0.061 120.567 120.500 0.010 0.000 2.094 242 R HA -0.240 4.102 4.340 0.002 0.000 0.239 242 R C 2.300 178.605 176.300 0.008 0.000 1.137 242 R CA 2.852 58.957 56.100 0.008 0.000 0.943 242 R CB -1.675 28.629 30.300 0.007 0.000 0.850 242 R HN 0.734 nan 8.270 nan 0.000 0.433 243 E N -0.052 120.157 120.200 0.014 0.000 2.208 243 E HA 0.256 4.608 4.350 0.002 0.000 0.193 243 E C 2.440 179.050 176.600 0.016 0.000 0.988 243 E CA 1.685 58.095 56.400 0.017 0.000 0.828 243 E CB -0.996 28.721 29.700 0.029 0.000 0.763 243 E HN 0.973 nan 8.360 nan 0.000 0.478 244 I N 0.423 121.001 120.570 0.014 0.000 2.163 244 I HA -0.058 4.114 4.170 0.002 0.000 0.240 244 I C 2.884 179.005 176.117 0.006 0.000 1.081 244 I CA 1.717 63.023 61.300 0.010 0.000 1.353 244 I CB -1.177 36.827 38.000 0.007 0.000 1.054 244 I HN 0.338 nan 8.210 nan 0.000 0.407 245 V N 1.477 121.394 119.914 0.005 0.000 2.222 245 V HA -0.224 3.897 4.120 0.002 0.000 0.252 245 V C 2.294 178.389 176.094 0.001 0.000 1.060 245 V CA 2.675 64.977 62.300 0.003 0.000 1.027 245 V CB -1.471 30.353 31.823 0.002 0.000 0.644 245 V HN 0.897 nan 8.190 nan 0.000 0.448 246 K N 0.673 121.073 120.400 0.001 0.000 2.166 246 K HA 0.533 4.854 4.320 0.002 0.000 0.273 246 K C 0.061 176.660 176.600 -0.001 0.000 1.095 246 K CA 1.022 57.308 56.287 -0.002 0.000 0.985 246 K CB -1.086 31.411 32.500 -0.004 0.000 1.172 246 K HN 1.010 nan 8.250 nan 0.000 0.401 247 E N 0.000 120.198 120.200 -0.003 0.000 2.725 247 E HA 0.000 4.351 4.350 0.002 0.000 0.291 247 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 247 E CB 0.000 29.701 29.700 0.002 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440