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 3keo_1_A DATA FIRST_RESID 6 DATA SEQUENCE SIPKATAKRL SLYYRIFKRF NTDGIEKASS KQIADALGID SATVRRDFSY DATA SEQUENCE FGELGRRGFG YDVKKLMNFF AEILNDHSTT NVMLVGCGNI GRALLHYRFH DATA SEQUENCE DRNKMQISMA FDLDSNDLVG KTTEDGIPVY GISTINDHLX DSDIETAILT DATA SEQUENCE VPSTEAQEVA DILVKAGIKG ILSFSPVHLT LPKDIIVQYV DLTSELQTLL DATA SEQUENCE YFMNQQR 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.622 174.600 0.037 0.000 1.055 6 S CA 0.000 58.249 58.200 0.082 0.000 1.107 6 S CB 0.000 63.226 63.200 0.043 0.000 0.593 7 I N 3.143 123.719 120.570 0.009 0.000 2.371 7 I HA 0.344 4.515 4.170 0.001 0.000 0.290 7 I C -2.012 173.979 176.117 -0.209 0.000 1.028 7 I CA -1.988 59.245 61.300 -0.113 0.000 1.345 7 I CB 0.649 38.711 38.000 0.102 0.000 1.407 7 I HN 0.489 nan 8.210 nan 0.000 0.501 8 P HA 0.098 nan 4.420 nan 0.000 0.270 8 P C 0.230 177.454 177.300 -0.126 0.000 1.223 8 P CA -0.301 62.647 63.100 -0.253 0.000 0.785 8 P CB 0.698 32.209 31.700 -0.315 0.000 0.923 9 K N 1.215 121.572 120.400 -0.071 0.000 2.097 9 K HA -0.116 4.205 4.320 0.001 0.000 0.205 9 K C 1.902 178.490 176.600 -0.021 0.000 1.050 9 K CA 1.672 57.938 56.287 -0.035 0.000 0.938 9 K CB -0.480 32.007 32.500 -0.021 0.000 0.718 9 K HN 0.456 nan 8.250 nan 0.000 0.442 10 A N 0.865 123.672 122.820 -0.021 0.000 1.969 10 A HA -0.116 4.205 4.320 0.001 0.000 0.218 10 A C 2.145 179.739 177.584 0.017 0.000 1.169 10 A CA 1.721 53.758 52.037 -0.001 0.000 0.635 10 A CB -0.691 18.312 19.000 0.006 0.000 0.810 10 A HN 0.208 nan 8.150 nan 0.000 0.445 11 T N 0.179 114.740 114.554 0.012 0.000 2.770 11 T HA 0.040 4.391 4.350 0.001 0.000 0.263 11 T C 2.262 177.040 174.700 0.131 0.000 1.039 11 T CA 1.376 63.529 62.100 0.088 0.000 1.142 11 T CB -0.409 68.473 68.868 0.023 0.000 0.868 11 T HN 0.570 nan 8.240 nan 0.000 0.435 12 A N 1.884 124.747 122.820 0.072 0.000 1.940 12 A HA -0.139 4.182 4.320 0.001 0.000 0.219 12 A C 2.144 179.739 177.584 0.019 0.000 1.176 12 A CA 1.463 53.537 52.037 0.061 0.000 0.631 12 A CB -0.478 18.533 19.000 0.018 0.000 0.814 12 A HN 0.454 nan 8.150 nan 0.000 0.446 13 K N -0.793 119.608 120.400 0.001 0.000 2.442 13 K HA -0.064 4.256 4.320 0.001 0.000 0.198 13 K C 1.665 178.228 176.600 -0.061 0.000 1.044 13 K CA 0.908 57.180 56.287 -0.025 0.000 0.948 13 K CB -0.084 32.406 32.500 -0.018 0.000 0.762 13 K HN 0.407 nan 8.250 nan 0.000 0.472 14 R N 0.099 120.556 120.500 -0.072 0.000 2.334 14 R HA 0.164 4.505 4.340 0.001 0.000 0.212 14 R C 1.826 177.964 176.300 -0.271 0.000 0.897 14 R CA -0.098 55.861 56.100 -0.236 0.000 1.056 14 R CB 0.138 30.235 30.300 -0.338 0.000 1.046 14 R HN 0.101 nan 8.270 nan 0.000 0.513 15 L N 0.632 121.799 121.223 -0.092 0.000 2.013 15 L HA -0.257 4.083 4.340 0.001 0.000 0.212 15 L C 2.479 179.199 176.870 -0.249 0.000 1.073 15 L CA 1.981 56.731 54.840 -0.150 0.000 0.753 15 L CB -0.624 41.385 42.059 -0.084 0.000 0.890 15 L HN 0.246 nan 8.230 nan 0.000 0.432 16 S N -0.233 115.386 115.700 -0.135 0.000 2.402 16 S HA -0.116 4.354 4.470 0.001 0.000 0.229 16 S C 1.911 176.470 174.600 -0.068 0.000 1.021 16 S CA 0.867 59.039 58.200 -0.047 0.000 0.974 16 S CB -0.635 62.561 63.200 -0.007 0.000 0.800 16 S HN 0.364 nan 8.310 nan 0.000 0.484 17 L N -0.724 120.398 121.223 -0.167 0.000 2.044 17 L HA -0.005 4.335 4.340 0.001 0.000 0.205 17 L C 2.618 179.393 176.870 -0.159 0.000 1.075 17 L CA 1.286 56.014 54.840 -0.187 0.000 0.747 17 L CB -0.824 41.077 42.059 -0.264 0.000 0.903 17 L HN 0.212 nan 8.230 nan 0.000 0.435 18 Y N -1.002 119.176 120.300 -0.204 0.000 2.207 18 Y HA -0.309 4.242 4.550 0.001 0.000 0.287 18 Y C 2.602 178.341 175.900 -0.268 0.000 1.156 18 Y CA 1.163 59.099 58.100 -0.273 0.000 1.182 18 Y CB -1.029 37.010 38.460 -0.703 0.000 0.979 18 Y HN 0.108 nan 8.280 nan 0.000 0.521 19 Y N 1.075 121.127 120.300 -0.414 0.000 2.145 19 Y HA -0.254 4.296 4.550 0.001 0.000 0.286 19 Y C 2.727 178.640 175.900 0.022 0.000 1.145 19 Y CA 1.822 59.843 58.100 -0.132 0.000 1.148 19 Y CB -0.663 37.733 38.460 -0.107 0.000 0.981 19 Y HN 0.045 nan 8.280 nan 0.000 0.507 20 R N 0.135 120.586 120.500 -0.082 0.000 2.096 20 R HA -0.199 4.142 4.340 0.001 0.000 0.240 20 R C 2.325 178.537 176.300 -0.147 0.000 1.139 20 R CA 2.394 58.391 56.100 -0.171 0.000 0.952 20 R CB -0.589 29.638 30.300 -0.122 0.000 0.854 20 R HN 0.481 nan 8.270 nan 0.000 0.436 21 I N -0.099 120.403 120.570 -0.114 0.000 2.226 21 I HA -0.275 3.895 4.170 0.001 0.000 0.245 21 I C 1.873 177.694 176.117 -0.492 0.000 1.100 21 I CA 1.254 62.337 61.300 -0.362 0.000 1.374 21 I CB -0.245 37.572 38.000 -0.304 0.000 1.057 21 I HN 0.141 nan 8.210 nan 0.000 0.413 22 F N 1.150 121.002 119.950 -0.162 0.000 2.259 22 F HA -0.122 4.405 4.527 0.000 0.000 0.298 22 F C 2.404 178.257 175.800 0.089 0.000 1.088 22 F CA 1.282 59.336 58.000 0.090 0.000 1.358 22 F CB -0.439 38.792 39.000 0.385 0.000 1.040 22 F HN -0.106 nan 8.300 nan 0.000 0.505 23 K N -0.216 120.253 120.400 0.116 0.000 2.097 23 K HA -0.174 4.147 4.320 0.001 0.000 0.205 23 K C 2.242 178.848 176.600 0.010 0.000 1.050 23 K CA 1.189 57.488 56.287 0.019 0.000 0.938 23 K CB -0.180 32.212 32.500 -0.181 0.000 0.718 23 K HN 0.132 nan 8.250 nan 0.000 0.442 24 R N 0.310 120.774 120.500 -0.061 0.000 2.073 24 R HA -0.129 4.211 4.340 0.001 0.000 0.234 24 R C 1.993 178.368 176.300 0.125 0.000 1.134 24 R CA 1.418 57.506 56.100 -0.020 0.000 0.952 24 R CB -0.164 30.079 30.300 -0.095 0.000 0.850 24 R HN 0.037 nan 8.270 nan 0.000 0.433 25 F N 1.357 121.282 119.950 -0.042 0.000 2.134 25 F HA -0.143 4.385 4.527 0.001 0.000 0.299 25 F C 2.203 177.992 175.800 -0.018 0.000 1.097 25 F CA 1.423 59.381 58.000 -0.070 0.000 1.264 25 F CB -1.323 37.560 39.000 -0.195 0.000 1.001 25 F HN 0.207 nan 8.300 nan 0.000 0.479 26 N N -0.121 118.716 118.700 0.227 0.000 2.104 26 N HA -0.172 4.569 4.740 0.001 0.000 0.190 26 N C 1.649 177.227 175.510 0.114 0.000 1.024 26 N CA 2.117 55.267 53.050 0.167 0.000 0.853 26 N CB -0.351 38.248 38.487 0.187 0.000 1.008 26 N HN 0.120 nan 8.380 nan 0.000 0.424 27 T N 0.025 114.637 114.554 0.096 0.000 2.833 27 T HA -0.092 4.259 4.350 0.001 0.000 0.269 27 T C 0.601 175.338 174.700 0.062 0.000 1.054 27 T CA 1.318 63.457 62.100 0.065 0.000 1.135 27 T CB -0.299 68.595 68.868 0.043 0.000 0.869 27 T HN 0.288 nan 8.240 nan 0.000 0.466 28 D N 0.364 120.812 120.400 0.079 0.000 2.349 28 D HA 0.194 4.835 4.640 0.001 0.000 0.224 28 D C 1.568 177.892 176.300 0.040 0.000 1.029 28 D CA 0.506 54.542 54.000 0.061 0.000 0.879 28 D CB -0.404 40.444 40.800 0.081 0.000 0.906 28 D HN 0.479 nan 8.370 nan 0.000 0.528 29 G N 1.183 110.012 108.800 0.049 0.000 2.179 29 G HA2 -0.315 3.645 3.960 0.001 0.000 0.257 29 G HA3 -0.315 3.645 3.960 0.001 0.000 0.257 29 G C 0.317 175.226 174.900 0.014 0.000 1.010 29 G CA -0.160 44.961 45.100 0.034 0.000 0.736 29 G HN 0.390 nan 8.290 nan 0.000 0.513 30 I N 0.525 121.096 120.570 0.002 0.000 2.396 30 I HA 0.184 4.354 4.170 0.001 0.000 0.289 30 I C 1.471 177.584 176.117 -0.008 0.000 1.056 30 I CA -0.254 61.011 61.300 -0.058 0.000 1.365 30 I CB 0.888 38.770 38.000 -0.197 0.000 1.407 30 I HN 0.198 nan 8.210 nan 0.000 0.509 31 E N 5.136 125.333 120.200 -0.006 0.000 2.140 31 E HA 0.059 4.409 4.350 0.001 0.000 0.191 31 E C -0.015 176.614 176.600 0.049 0.000 0.973 31 E CA 0.788 57.209 56.400 0.035 0.000 0.829 31 E CB 0.354 30.071 29.700 0.028 0.000 0.781 31 E HN 0.514 nan 8.360 nan 0.000 0.466 32 K N 0.363 120.766 120.400 0.005 0.000 2.443 32 K HA 0.586 4.907 4.320 0.001 0.000 0.252 32 K C -1.242 175.329 176.600 -0.048 0.000 0.933 32 K CA -0.483 55.816 56.287 0.021 0.000 0.792 32 K CB 2.432 34.941 32.500 0.015 0.000 1.185 32 K HN -0.072 nan 8.250 nan 0.000 0.425 33 A N 1.544 124.366 122.820 0.003 0.000 2.337 33 A HA 0.563 4.883 4.320 0.001 0.000 0.329 33 A C -0.066 177.550 177.584 0.054 0.000 1.146 33 A CA -0.635 51.359 52.037 -0.072 0.000 0.800 33 A CB 1.004 19.935 19.000 -0.115 0.000 1.220 33 A HN 0.727 nan 8.150 nan 0.000 0.472 34 S N 1.016 116.717 115.700 0.003 0.000 2.652 34 S HA 0.370 4.840 4.470 0.001 0.000 0.270 34 S C 1.307 175.995 174.600 0.146 0.000 1.243 34 S CA 0.121 58.344 58.200 0.038 0.000 0.999 34 S CB 1.175 64.377 63.200 0.003 0.000 0.973 34 S HN 1.589 nan 8.310 nan 0.000 0.544 35 S N 0.983 116.785 115.700 0.169 0.000 2.383 35 S HA -0.221 4.250 4.470 0.001 0.000 0.229 35 S C 1.679 176.364 174.600 0.141 0.000 1.030 35 S CA 1.273 59.599 58.200 0.209 0.000 1.002 35 S CB -0.655 62.667 63.200 0.202 0.000 0.829 35 S HN 0.813 nan 8.310 nan 0.000 0.467 36 K N 1.013 121.471 120.400 0.096 0.000 2.057 36 K HA -0.092 4.228 4.320 0.001 0.000 0.206 36 K C 2.504 179.159 176.600 0.093 0.000 1.050 36 K CA 1.366 57.702 56.287 0.080 0.000 0.935 36 K CB -0.269 32.257 32.500 0.045 0.000 0.715 36 K HN 0.515 nan 8.250 nan 0.000 0.439 37 Q N 0.290 120.137 119.800 0.079 0.000 2.124 37 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 37 Q C 2.111 178.263 176.000 0.253 0.000 0.977 37 Q CA 1.585 57.444 55.803 0.093 0.000 0.850 37 Q CB -0.072 28.630 28.738 -0.061 0.000 0.901 37 Q HN 0.375 nan 8.270 nan 0.000 0.429 38 I N 0.192 120.925 120.570 0.272 0.000 2.233 38 I HA -0.228 3.943 4.170 0.001 0.000 0.243 38 I C 2.410 178.686 176.117 0.264 0.000 1.093 38 I CA 0.871 62.372 61.300 0.335 0.000 1.380 38 I CB -0.387 37.792 38.000 0.300 0.000 1.067 38 I HN 0.128 nan 8.210 nan 0.000 0.413 39 A N 0.609 123.555 122.820 0.211 0.000 1.908 39 A HA -0.259 4.062 4.320 0.001 0.000 0.218 39 A C 1.967 179.621 177.584 0.116 0.000 1.181 39 A CA 2.224 54.362 52.037 0.167 0.000 0.627 39 A CB -0.663 18.422 19.000 0.141 0.000 0.818 39 A HN 0.359 nan 8.150 nan 0.000 0.445 40 D N -0.052 120.414 120.400 0.110 0.000 2.144 40 D HA -0.031 4.609 4.640 0.001 0.000 0.199 40 D C 2.229 178.571 176.300 0.070 0.000 0.984 40 D CA 1.413 55.458 54.000 0.075 0.000 0.834 40 D CB -0.441 40.402 40.800 0.072 0.000 0.955 40 D HN 0.435 nan 8.370 nan 0.000 0.465 41 A N 0.601 123.490 122.820 0.115 0.000 1.902 41 A HA -0.143 4.178 4.320 0.001 0.000 0.217 41 A C 2.063 179.660 177.584 0.022 0.000 1.181 41 A CA 0.989 53.073 52.037 0.079 0.000 0.623 41 A CB -0.505 18.545 19.000 0.083 0.000 0.818 41 A HN 0.231 nan 8.150 nan 0.000 0.443 42 L N -1.218 120.030 121.223 0.041 0.000 2.446 42 L HA 0.286 4.627 4.340 0.001 0.000 0.219 42 L C 1.504 178.347 176.870 -0.045 0.000 1.116 42 L CA 1.427 56.265 54.840 -0.003 0.000 0.844 42 L CB -0.565 41.510 42.059 0.026 0.000 0.970 42 L HN 0.778 nan 8.230 nan 0.000 0.457 43 G N 0.368 109.141 108.800 -0.044 0.000 2.198 43 G HA2 -0.267 3.694 3.960 0.001 0.000 0.257 43 G HA3 -0.267 3.694 3.960 0.001 0.000 0.257 43 G C 0.374 175.201 174.900 -0.123 0.000 1.042 43 G CA 0.737 45.762 45.100 -0.125 0.000 0.791 43 G HN 0.642 nan 8.290 nan 0.000 0.502 44 I N -4.651 115.911 120.570 -0.012 0.000 3.516 44 I HA 0.789 4.960 4.170 0.001 0.000 0.297 44 I C -0.643 175.522 176.117 0.080 0.000 1.139 44 I CA -1.527 59.798 61.300 0.043 0.000 1.020 44 I CB 1.393 39.440 38.000 0.077 0.000 1.341 44 I HN -0.138 nan 8.210 nan 0.000 0.490 45 D N 1.172 121.635 120.400 0.106 0.000 2.225 45 D HA 0.145 4.786 4.640 0.001 0.000 0.249 45 D C 0.706 177.080 176.300 0.123 0.000 1.052 45 D CA -0.188 53.876 54.000 0.106 0.000 0.909 45 D CB 2.108 42.971 40.800 0.105 0.000 1.186 45 D HN 0.616 nan 8.370 nan 0.000 0.431 46 S N 1.517 117.283 115.700 0.110 0.000 2.387 46 S HA -0.233 4.237 4.470 0.001 0.000 0.230 46 S C 1.853 176.529 174.600 0.127 0.000 1.035 46 S CA 1.723 59.993 58.200 0.118 0.000 1.014 46 S CB -0.020 63.234 63.200 0.091 0.000 0.836 46 S HN 0.589 nan 8.310 nan 0.000 0.466 47 A N 0.173 123.059 122.820 0.110 0.000 1.933 47 A HA -0.057 4.264 4.320 0.001 0.000 0.218 47 A C 2.317 179.979 177.584 0.130 0.000 1.175 47 A CA 2.125 54.226 52.037 0.107 0.000 0.628 47 A CB -1.324 17.728 19.000 0.087 0.000 0.814 47 A HN 0.578 nan 8.150 nan 0.000 0.444 48 T N -0.312 114.329 114.554 0.146 0.000 2.746 48 T HA -0.114 4.237 4.350 0.001 0.000 0.267 48 T C 1.885 176.728 174.700 0.238 0.000 1.039 48 T CA 1.544 63.750 62.100 0.176 0.000 1.142 48 T CB -0.433 68.537 68.868 0.170 0.000 0.866 48 T HN 0.161 nan 8.240 nan 0.000 0.444 49 V N 1.488 121.557 119.914 0.258 0.000 2.295 49 V HA -0.197 3.923 4.120 0.001 0.000 0.246 49 V C 2.633 178.876 176.094 0.249 0.000 1.049 49 V CA 1.901 64.384 62.300 0.306 0.000 1.024 49 V CB -0.607 31.347 31.823 0.218 0.000 0.648 49 V HN 0.363 nan 8.190 nan 0.000 0.447 50 R N -0.007 120.612 120.500 0.197 0.000 2.083 50 R HA -0.214 4.127 4.340 0.001 0.000 0.237 50 R C 2.527 178.915 176.300 0.146 0.000 1.137 50 R CA 2.072 58.294 56.100 0.202 0.000 0.951 50 R CB -0.298 30.099 30.300 0.163 0.000 0.851 50 R HN 0.427 nan 8.270 nan 0.000 0.434 51 R N 0.133 120.706 120.500 0.122 0.000 2.081 51 R HA -0.137 4.204 4.340 0.001 0.000 0.235 51 R C 1.479 177.822 176.300 0.072 0.000 1.131 51 R CA 2.072 58.216 56.100 0.073 0.000 0.960 51 R CB -0.160 30.216 30.300 0.126 0.000 0.856 51 R HN 0.260 nan 8.270 nan 0.000 0.436 52 D N -0.097 120.391 120.400 0.146 0.000 2.104 52 D HA -0.174 4.467 4.640 0.001 0.000 0.194 52 D C 1.593 177.544 176.300 -0.583 0.000 0.994 52 D CA 1.274 55.293 54.000 0.031 0.000 0.830 52 D CB -0.290 40.634 40.800 0.207 0.000 0.959 52 D HN 0.191 nan 8.370 nan 0.000 0.452 53 F N 1.185 120.793 119.950 -0.569 0.000 2.451 53 F HA -0.108 4.420 4.527 0.000 0.000 0.299 53 F C 2.525 178.014 175.800 -0.519 0.000 1.101 53 F CA 0.778 58.341 58.000 -0.728 0.000 1.436 53 F CB -0.556 38.137 39.000 -0.511 0.000 1.074 53 F HN -0.059 nan 8.300 nan 0.000 0.553 54 S N -0.969 114.568 115.700 -0.272 0.000 2.442 54 S HA -0.244 4.227 4.470 0.001 0.000 0.236 54 S C 1.637 175.960 174.600 -0.461 0.000 1.007 54 S CA 1.012 59.016 58.200 -0.326 0.000 0.965 54 S CB -1.068 61.913 63.200 -0.364 0.000 0.773 54 S HN 0.457 nan 8.310 nan 0.000 0.504 55 Y N 0.365 120.446 120.300 -0.365 0.000 2.529 55 Y HA 0.333 4.884 4.550 0.001 0.000 0.290 55 Y C 0.702 176.580 175.900 -0.036 0.000 1.177 55 Y CA -0.302 57.668 58.100 -0.218 0.000 1.305 55 Y CB -0.253 38.105 38.460 -0.169 0.000 1.047 55 Y HN 0.280 nan 8.280 nan 0.000 0.522 56 F N -0.377 119.484 119.950 -0.149 0.000 2.639 56 F HA 0.528 5.055 4.527 0.000 0.000 0.300 56 F C 1.400 176.895 175.800 -0.509 0.000 1.109 56 F CA -0.514 57.179 58.000 -0.513 0.000 1.335 56 F CB -0.385 38.025 39.000 -0.983 0.000 1.014 56 F HN 0.040 nan 8.300 nan 0.000 0.537 57 G N 0.963 109.704 108.800 -0.098 0.000 2.568 57 G HA2 -0.349 3.612 3.960 0.001 0.000 0.222 57 G HA3 -0.349 3.612 3.960 0.001 0.000 0.222 57 G C 0.768 175.613 174.900 -0.092 0.000 1.321 57 G CA 0.191 45.239 45.100 -0.086 0.000 0.893 57 G HN 0.210 nan 8.290 nan 0.000 0.569 58 E N 0.101 120.255 120.200 -0.077 0.000 2.160 58 E HA -0.044 4.307 4.350 0.001 0.000 0.195 58 E C 2.592 179.155 176.600 -0.060 0.000 0.991 58 E CA 2.244 58.608 56.400 -0.060 0.000 0.810 58 E CB -0.319 29.353 29.700 -0.046 0.000 0.742 58 E HN 0.563 nan 8.360 nan 0.000 0.466 59 L N -1.155 120.009 121.223 -0.099 0.000 2.275 59 L HA 0.013 4.353 4.340 0.001 0.000 0.215 59 L C 1.969 178.900 176.870 0.101 0.000 1.119 59 L CA 1.111 55.917 54.840 -0.057 0.000 0.790 59 L CB -0.145 41.800 42.059 -0.189 0.000 0.919 59 L HN 0.313 nan 8.230 nan 0.000 0.443 60 G N -1.603 107.252 108.800 0.092 0.000 3.441 60 G HA2 0.086 4.046 3.960 0.001 0.000 0.263 60 G HA3 0.086 4.046 3.960 0.001 0.000 0.263 60 G C 1.373 176.397 174.900 0.206 0.000 1.014 60 G CA -0.384 44.912 45.100 0.327 0.000 0.833 60 G HN 0.086 nan 8.290 nan 0.000 0.514 61 R N 0.419 120.943 120.500 0.041 0.000 2.096 61 R HA -0.008 4.333 4.340 0.001 0.000 0.235 61 R C 2.469 178.755 176.300 -0.024 0.000 1.127 61 R CA 0.989 57.080 56.100 -0.014 0.000 0.968 61 R CB -0.099 30.174 30.300 -0.046 0.000 0.861 61 R HN 0.197 nan 8.270 nan 0.000 0.440 62 R N -0.584 119.848 120.500 -0.114 0.000 2.148 62 R HA -0.027 4.313 4.340 0.001 0.000 0.227 62 R C 1.311 177.564 176.300 -0.078 0.000 1.103 62 R CA 0.910 56.876 56.100 -0.224 0.000 0.983 62 R CB -0.043 29.815 30.300 -0.737 0.000 0.874 62 R HN 0.457 nan 8.270 nan 0.000 0.451 63 G N 0.527 109.287 108.800 -0.066 0.000 2.143 63 G HA2 -0.287 3.674 3.960 0.001 0.000 0.248 63 G HA3 -0.287 3.674 3.960 0.001 0.000 0.248 63 G C -0.041 174.775 174.900 -0.140 0.000 0.991 63 G CA 0.497 45.623 45.100 0.044 0.000 0.689 63 G HN 0.427 nan 8.290 nan 0.000 0.522 64 F N -4.071 115.470 119.950 -0.681 0.000 2.770 64 F HA 0.577 5.104 4.527 0.000 0.000 0.313 64 F C 0.658 176.060 175.800 -0.663 0.000 1.154 64 F CA -0.889 56.715 58.000 -0.659 0.000 0.923 64 F CB 0.759 39.584 39.000 -0.292 0.000 1.301 64 F HN 1.567 nan 8.300 nan 0.000 0.449 65 G N 1.506 110.171 108.800 -0.225 0.000 2.386 65 G HA2 -0.277 3.684 3.960 0.001 0.000 0.295 65 G HA3 -0.277 3.684 3.960 0.001 0.000 0.295 65 G C -0.878 173.891 174.900 -0.218 0.000 0.979 65 G CA 0.183 45.209 45.100 -0.122 0.000 1.193 65 G HN 0.833 nan 8.290 nan 0.000 0.508 66 Y N -0.034 120.279 120.300 0.023 0.000 2.359 66 Y HA 0.265 4.816 4.550 0.001 0.000 0.330 66 Y C 1.044 177.049 175.900 0.176 0.000 1.143 66 Y CA -0.875 57.285 58.100 0.101 0.000 1.318 66 Y CB 0.802 39.396 38.460 0.223 0.000 1.234 66 Y HN 0.299 nan 8.280 nan 0.000 0.522 67 D N 3.046 123.632 120.400 0.310 0.000 2.338 67 D HA 0.038 4.678 4.640 0.001 0.000 0.255 67 D C 0.793 177.318 176.300 0.375 0.000 1.237 67 D CA 0.248 54.392 54.000 0.241 0.000 0.883 67 D CB 1.248 42.132 40.800 0.140 0.000 1.087 67 D HN 0.455 nan 8.370 nan 0.000 0.485 68 V N 5.310 125.444 119.914 0.367 0.000 2.295 68 V HA -0.225 3.896 4.120 0.001 0.000 0.246 68 V C 2.570 178.944 176.094 0.468 0.000 1.049 68 V CA 1.784 64.390 62.300 0.510 0.000 1.024 68 V CB -0.407 31.584 31.823 0.280 0.000 0.648 68 V HN 0.605 nan 8.190 nan 0.000 0.447 69 K N 0.120 120.690 120.400 0.285 0.000 2.025 69 K HA -0.210 4.111 4.320 0.001 0.000 0.207 69 K C 2.248 178.974 176.600 0.210 0.000 1.049 69 K CA 1.639 58.066 56.287 0.233 0.000 0.933 69 K CB -0.124 32.471 32.500 0.158 0.000 0.714 69 K HN 0.357 nan 8.250 nan 0.000 0.438 70 K N 0.502 121.003 120.400 0.170 0.000 2.057 70 K HA -0.081 4.239 4.320 0.001 0.000 0.206 70 K C 2.153 178.785 176.600 0.053 0.000 1.050 70 K CA 1.266 57.615 56.287 0.102 0.000 0.935 70 K CB -0.071 32.469 32.500 0.067 0.000 0.715 70 K HN 0.133 nan 8.250 nan 0.000 0.439 71 L N 0.716 121.969 121.223 0.049 0.000 2.093 71 L HA -0.139 4.202 4.340 0.001 0.000 0.208 71 L C 2.606 179.354 176.870 -0.204 0.000 1.085 71 L CA 0.918 55.601 54.840 -0.263 0.000 0.755 71 L CB -0.227 41.614 42.059 -0.364 0.000 0.904 71 L HN 0.297 nan 8.230 nan 0.000 0.435 72 M N -0.150 119.596 119.600 0.243 0.000 2.108 72 M HA -0.233 4.248 4.480 0.001 0.000 0.261 72 M C 1.931 178.407 176.300 0.293 0.000 1.066 72 M CA 1.825 57.398 55.300 0.454 0.000 1.107 72 M CB -0.160 32.727 32.600 0.478 0.000 1.356 72 M HN 0.271 nan 8.290 nan 0.000 0.406 73 N N 0.311 119.121 118.700 0.184 0.000 2.166 73 N HA -0.164 4.576 4.740 0.001 0.000 0.186 73 N C 1.525 177.039 175.510 0.007 0.000 1.019 73 N CA 1.436 54.563 53.050 0.129 0.000 0.856 73 N CB -0.778 37.782 38.487 0.122 0.000 0.993 73 N HN 0.464 nan 8.380 nan 0.000 0.426 74 F N 1.128 120.925 119.950 -0.256 0.000 2.069 74 F HA -0.203 4.325 4.527 0.001 0.000 0.298 74 F C 1.820 177.340 175.800 -0.466 0.000 1.113 74 F CA 1.449 59.193 58.000 -0.426 0.000 1.214 74 F CB -0.417 38.190 39.000 -0.655 0.000 0.978 74 F HN -0.141 nan 8.300 nan 0.000 0.474 75 F N 0.691 120.440 119.950 -0.335 0.000 2.216 75 F HA -0.039 4.489 4.527 0.001 0.000 0.300 75 F C 2.575 177.864 175.800 -0.852 0.000 1.085 75 F CA 0.949 58.592 58.000 -0.595 0.000 1.326 75 F CB -1.637 37.164 39.000 -0.332 0.000 1.027 75 F HN 0.104 nan 8.300 nan 0.000 0.497 76 A N -0.509 121.972 122.820 -0.565 0.000 1.929 76 A HA -0.172 4.148 4.320 0.001 0.000 0.216 76 A C 2.206 179.500 177.584 -0.484 0.000 1.176 76 A CA 1.550 53.151 52.037 -0.728 0.000 0.628 76 A CB -0.724 18.102 19.000 -0.289 0.000 0.816 76 A HN 0.418 nan 8.150 nan 0.000 0.444 77 E N -0.295 119.707 120.200 -0.330 0.000 2.046 77 E HA -0.113 4.237 4.350 0.001 0.000 0.190 77 E C 1.869 178.277 176.600 -0.321 0.000 0.982 77 E CA 0.977 57.238 56.400 -0.231 0.000 0.800 77 E CB -0.199 29.391 29.700 -0.183 0.000 0.756 77 E HN 0.575 nan 8.360 nan 0.000 0.449 78 I N 0.722 120.992 120.570 -0.500 0.000 2.454 78 I HA -0.207 3.963 4.170 0.001 0.000 0.254 78 I C 1.518 177.447 176.117 -0.313 0.000 1.156 78 I CA 0.892 61.917 61.300 -0.459 0.000 1.433 78 I CB 0.198 37.770 38.000 -0.714 0.000 1.082 78 I HN 0.234 nan 8.210 nan 0.000 0.432 79 L N 0.203 121.223 121.223 -0.338 0.000 2.611 79 L HA 0.091 4.431 4.340 0.001 0.000 0.229 79 L C 0.615 177.367 176.870 -0.197 0.000 1.137 79 L CA -0.040 54.650 54.840 -0.249 0.000 0.901 79 L CB -0.557 41.329 42.059 -0.287 0.000 1.098 79 L HN 0.298 nan 8.230 nan 0.000 0.456 80 N N 1.009 119.586 118.700 -0.205 0.000 2.716 80 N HA -0.276 4.465 4.740 0.001 0.000 0.250 80 N C 0.566 175.986 175.510 -0.149 0.000 1.033 80 N CA 0.742 53.706 53.050 -0.144 0.000 0.727 80 N CB -0.974 37.455 38.487 -0.096 0.000 0.950 80 N HN 0.341 nan 8.380 nan 0.000 0.541 81 D N -1.308 118.939 120.400 -0.256 0.000 2.363 81 D HA 0.003 4.643 4.640 0.001 0.000 0.226 81 D C 1.047 177.196 176.300 -0.252 0.000 1.020 81 D CA 0.737 54.613 54.000 -0.207 0.000 0.892 81 D CB 0.112 40.821 40.800 -0.153 0.000 0.900 81 D HN 0.501 nan 8.370 nan 0.000 0.531 82 H N -1.290 117.776 119.070 -0.007 0.000 2.551 82 H HA 0.335 4.891 4.556 0.001 0.000 0.271 82 H C 0.292 175.601 175.328 -0.031 0.000 0.984 82 H CA 0.097 56.142 56.048 -0.004 0.000 1.164 82 H CB 0.533 30.293 29.762 -0.003 0.000 1.437 82 H HN -0.027 nan 8.280 nan 0.000 0.550 83 S N -0.175 115.540 115.700 0.025 0.000 2.689 83 S HA 0.429 4.900 4.470 0.001 0.000 0.306 83 S C 0.175 174.738 174.600 -0.063 0.000 1.104 83 S CA -0.640 57.554 58.200 -0.010 0.000 0.973 83 S CB 2.514 65.707 63.200 -0.011 0.000 1.121 83 S HN 0.021 nan 8.310 nan 0.000 0.523 84 T N 2.288 116.806 114.554 -0.060 0.000 2.829 84 T HA 0.512 4.863 4.350 0.001 0.000 0.282 84 T C -0.551 174.108 174.700 -0.068 0.000 0.990 84 T CA -0.318 61.732 62.100 -0.083 0.000 1.028 84 T CB 1.075 69.904 68.868 -0.064 0.000 0.951 84 T HN 0.472 nan 8.240 nan 0.000 0.460 85 T N 4.657 119.163 114.554 -0.080 0.000 2.772 85 T HA 0.365 4.716 4.350 0.001 0.000 0.288 85 T C -0.018 174.639 174.700 -0.072 0.000 0.994 85 T CA -0.846 61.215 62.100 -0.066 0.000 0.951 85 T CB 0.430 69.258 68.868 -0.066 0.000 0.933 85 T HN 0.376 nan 8.240 nan 0.000 0.447 86 N N 2.556 121.223 118.700 -0.055 0.000 2.438 86 N HA 0.555 5.295 4.740 0.001 0.000 0.282 86 N C -0.214 175.264 175.510 -0.053 0.000 1.037 86 N CA -0.360 52.659 53.050 -0.052 0.000 0.942 86 N CB 1.979 40.451 38.487 -0.026 0.000 1.136 86 N HN 0.525 nan 8.380 nan 0.000 0.481 87 V N -0.409 119.461 119.914 -0.074 0.000 3.046 87 V HA 0.717 4.838 4.120 0.001 0.000 0.316 87 V C -0.050 176.026 176.094 -0.030 0.000 1.104 87 V CA -1.166 61.094 62.300 -0.067 0.000 1.006 87 V CB 1.929 33.671 31.823 -0.135 0.000 1.058 87 V HN 0.614 nan 8.190 nan 0.000 0.440 88 M N 2.617 122.227 119.600 0.016 0.000 2.537 88 M HA 0.805 5.285 4.480 0.001 0.000 0.324 88 M C -1.117 175.220 176.300 0.061 0.000 1.187 88 M CA -0.547 54.802 55.300 0.081 0.000 0.993 88 M CB 1.941 34.665 32.600 0.207 0.000 1.666 88 M HN 0.724 nan 8.290 nan 0.000 0.461 89 L N 2.893 124.163 121.223 0.078 0.000 2.322 89 L HA 0.751 5.092 4.340 0.001 0.000 0.281 89 L C -1.517 175.429 176.870 0.126 0.000 1.014 89 L CA -0.745 54.131 54.840 0.061 0.000 0.815 89 L CB 1.898 43.967 42.059 0.016 0.000 1.247 89 L HN 0.715 nan 8.230 nan 0.000 0.421 90 V N 4.072 124.043 119.914 0.095 0.000 2.349 90 V HA 0.791 4.911 4.120 0.001 0.000 0.284 90 V C 0.184 176.313 176.094 0.059 0.000 1.014 90 V CA -0.080 62.285 62.300 0.108 0.000 0.826 90 V CB 0.909 32.762 31.823 0.050 0.000 1.009 90 V HN 0.986 nan 8.190 nan 0.000 0.431 91 G N 3.293 112.127 108.800 0.057 0.000 2.768 91 G HA2 -0.118 3.842 3.960 0.001 0.000 0.666 91 G HA3 -0.118 3.842 3.960 0.001 0.000 0.666 91 G C -0.410 174.489 174.900 -0.003 0.000 1.162 91 G CA -0.558 44.557 45.100 0.024 0.000 1.226 91 G HN 0.764 nan 8.290 nan 0.000 0.535 92 C N 2.921 122.218 119.300 -0.005 0.000 2.694 92 C HA 0.666 5.127 4.460 0.001 0.000 0.517 92 C C 1.725 176.703 174.990 -0.020 0.000 1.184 92 C CA 0.221 59.225 59.018 -0.024 0.000 1.476 92 C CB -1.197 26.521 27.740 -0.037 0.000 1.743 92 C HN 1.027 nan 8.230 nan 0.000 0.612 93 G N 1.039 109.827 108.800 -0.021 0.000 2.849 93 G HA2 0.184 4.144 3.960 0.001 0.000 0.174 93 G HA3 0.184 4.144 3.960 0.001 0.000 0.174 93 G C 0.902 175.789 174.900 -0.021 0.000 1.370 93 G CA -0.125 44.966 45.100 -0.015 0.000 1.040 93 G HN 0.368 nan 8.290 nan 0.000 0.582 94 N N -0.444 118.245 118.700 -0.018 0.000 2.007 94 N HA -0.159 4.581 4.740 0.001 0.000 0.197 94 N C 2.085 177.572 175.510 -0.039 0.000 1.050 94 N CA 1.490 54.529 53.050 -0.019 0.000 0.856 94 N CB -0.316 38.164 38.487 -0.012 0.000 1.050 94 N HN 0.287 nan 8.380 nan 0.000 0.423 95 I N 1.281 121.808 120.570 -0.070 0.000 2.353 95 I HA -0.029 4.141 4.170 0.001 0.000 0.248 95 I C 2.176 178.193 176.117 -0.168 0.000 1.119 95 I CA 1.006 62.224 61.300 -0.136 0.000 1.417 95 I CB -0.841 37.037 38.000 -0.204 0.000 1.078 95 I HN 0.122 nan 8.210 nan 0.000 0.421 96 G N 0.359 109.075 108.800 -0.140 0.000 2.459 96 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 96 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 96 G C 1.869 176.735 174.900 -0.056 0.000 1.183 96 G CA 0.847 45.882 45.100 -0.108 0.000 0.776 96 G HN 0.355 nan 8.290 nan 0.000 0.552 97 R N 0.563 121.044 120.500 -0.032 0.000 2.105 97 R HA -0.003 4.338 4.340 0.001 0.000 0.239 97 R C 3.037 179.385 176.300 0.079 0.000 1.135 97 R CA 1.101 57.202 56.100 0.002 0.000 0.967 97 R CB -0.426 29.886 30.300 0.019 0.000 0.861 97 R HN 0.362 nan 8.270 nan 0.000 0.442 98 A N 1.446 124.306 122.820 0.065 0.000 1.883 98 A HA -0.169 4.152 4.320 0.001 0.000 0.217 98 A C 2.182 179.832 177.584 0.110 0.000 1.186 98 A CA 1.354 53.452 52.037 0.103 0.000 0.624 98 A CB -0.645 18.354 19.000 -0.001 0.000 0.822 98 A HN 0.203 nan 8.150 nan 0.000 0.444 99 L N -0.666 120.575 121.223 0.029 0.000 2.131 99 L HA -0.155 4.185 4.340 0.001 0.000 0.210 99 L C 2.326 179.310 176.870 0.191 0.000 1.092 99 L CA 0.755 55.652 54.840 0.095 0.000 0.759 99 L CB -0.537 41.565 42.059 0.070 0.000 0.903 99 L HN 0.366 nan 8.230 nan 0.000 0.435 100 L N -0.942 120.327 121.223 0.077 0.000 2.353 100 L HA -0.198 4.143 4.340 0.001 0.000 0.220 100 L C 2.210 179.054 176.870 -0.043 0.000 1.133 100 L CA 0.725 55.564 54.840 -0.003 0.000 0.798 100 L CB -0.604 41.373 42.059 -0.137 0.000 0.922 100 L HN 0.408 nan 8.230 nan 0.000 0.445 101 H N -2.313 116.800 119.070 0.071 0.000 2.553 101 H HA 0.054 4.610 4.556 0.001 0.000 0.265 101 H C -0.049 175.324 175.328 0.075 0.000 0.964 101 H CA -0.129 55.952 56.048 0.054 0.000 1.156 101 H CB 0.369 30.148 29.762 0.029 0.000 1.411 101 H HN 0.133 nan 8.280 nan 0.000 0.558 102 Y N 2.488 122.797 120.300 0.016 0.000 2.335 102 Y HA 0.135 4.685 4.550 0.001 0.000 0.331 102 Y C 0.661 176.464 175.900 -0.163 0.000 1.094 102 Y CA -0.859 57.128 58.100 -0.188 0.000 1.253 102 Y CB 0.338 38.488 38.460 -0.517 0.000 1.203 102 Y HN -0.106 nan 8.280 nan 0.000 0.508 103 R N 5.876 126.016 120.500 -0.601 0.000 2.248 103 R HA 0.133 4.474 4.340 0.001 0.000 0.337 103 R C -0.102 175.693 176.300 -0.842 0.000 1.106 103 R CA 0.018 55.827 56.100 -0.484 0.000 0.959 103 R CB -0.277 29.851 30.300 -0.286 0.000 1.075 103 R HN 0.822 nan 8.270 nan 0.000 0.480 104 F N 1.442 121.146 119.950 -0.411 0.000 2.407 104 F HA -0.022 4.506 4.527 0.001 0.000 0.299 104 F C 1.066 176.831 175.800 -0.057 0.000 1.097 104 F CA 0.989 58.861 58.000 -0.215 0.000 1.422 104 F CB 0.047 39.071 39.000 0.040 0.000 1.067 104 F HN 0.489 nan 8.300 nan 0.000 0.539 105 H N -0.843 118.229 119.070 0.003 0.000 3.029 105 H HA 0.115 4.671 4.556 0.001 0.000 0.358 105 H C 0.036 175.350 175.328 -0.024 0.000 1.129 105 H CA -0.598 55.456 56.048 0.010 0.000 1.230 105 H CB 1.498 31.293 29.762 0.056 0.000 1.827 105 H HN -0.174 nan 8.280 nan 0.000 0.530 106 D N 1.943 122.273 120.400 -0.118 0.000 2.158 106 D HA -0.105 4.535 4.640 0.001 0.000 0.197 106 D C 1.239 177.623 176.300 0.139 0.000 0.995 106 D CA 1.165 55.150 54.000 -0.025 0.000 0.846 106 D CB 0.467 41.199 40.800 -0.113 0.000 0.941 106 D HN 0.311 nan 8.370 nan 0.000 0.456 107 R N 0.270 121.019 120.500 0.415 0.000 2.507 107 R HA 0.144 4.485 4.340 0.001 0.000 0.298 107 R C 0.037 176.433 176.300 0.160 0.000 0.999 107 R CA -0.332 55.933 56.100 0.275 0.000 1.082 107 R CB -0.317 30.140 30.300 0.262 0.000 1.246 107 R HN 0.007 nan 8.270 nan 0.000 0.553 108 N N 0.961 119.772 118.700 0.185 0.000 2.714 108 N HA -0.164 4.576 4.740 0.001 0.000 0.250 108 N C 0.473 175.903 175.510 -0.133 0.000 1.117 108 N CA 0.634 53.707 53.050 0.040 0.000 0.719 108 N CB -0.408 38.096 38.487 0.029 0.000 1.081 108 N HN 0.169 nan 8.380 nan 0.000 0.557 109 K N -0.655 119.448 120.400 -0.496 0.000 2.459 109 K HA 0.143 4.463 4.320 0.001 0.000 0.193 109 K C 0.586 176.993 176.600 -0.322 0.000 1.030 109 K CA 0.641 56.614 56.287 -0.524 0.000 1.026 109 K CB 0.353 32.356 32.500 -0.827 0.000 0.809 109 K HN 0.427 nan 8.250 nan 0.000 0.504 110 M N 0.881 120.368 119.600 -0.188 0.000 2.267 110 M HA 0.261 4.741 4.480 0.001 0.000 0.289 110 M C -1.126 175.161 176.300 -0.022 0.000 1.043 110 M CA -0.276 54.989 55.300 -0.058 0.000 0.928 110 M CB 2.621 35.248 32.600 0.044 0.000 1.613 110 M HN -0.157 nan 8.290 nan 0.000 0.450 111 Q N 2.685 122.428 119.800 -0.096 0.000 2.377 111 Q HA 0.596 4.936 4.340 0.001 0.000 0.279 111 Q C -1.283 174.632 176.000 -0.142 0.000 1.049 111 Q CA -0.797 54.966 55.803 -0.068 0.000 0.825 111 Q CB 3.434 32.155 28.738 -0.028 0.000 1.401 111 Q HN 0.680 nan 8.270 nan 0.000 0.404 112 I N 1.733 122.232 120.570 -0.118 0.000 2.396 112 I HA 0.036 4.206 4.170 0.001 0.000 0.289 112 I C 1.046 177.132 176.117 -0.052 0.000 1.056 112 I CA 0.267 61.511 61.300 -0.093 0.000 1.365 112 I CB 0.948 38.918 38.000 -0.051 0.000 1.407 112 I HN 0.757 nan 8.210 nan 0.000 0.509 113 S N 6.495 122.168 115.700 -0.046 0.000 2.512 113 S HA 0.343 4.814 4.470 0.001 0.000 0.216 113 S C 0.263 174.831 174.600 -0.052 0.000 1.006 113 S CA -0.368 57.812 58.200 -0.034 0.000 0.915 113 S CB 0.272 63.465 63.200 -0.011 0.000 0.824 113 S HN 0.703 nan 8.310 nan 0.000 0.497 114 M N -0.714 118.844 119.600 -0.070 0.000 2.790 114 M HA 0.836 5.316 4.480 0.001 0.000 0.272 114 M C -1.714 174.475 176.300 -0.186 0.000 1.168 114 M CA -0.997 54.194 55.300 -0.182 0.000 0.829 114 M CB 1.265 33.778 32.600 -0.145 0.000 1.675 114 M HN 0.021 nan 8.290 nan 0.000 0.505 115 A N 0.867 123.457 122.820 -0.383 0.000 2.485 115 A HA 1.002 5.322 4.320 0.001 0.000 0.292 115 A C -1.986 175.287 177.584 -0.518 0.000 1.147 115 A CA -0.671 51.208 52.037 -0.263 0.000 0.750 115 A CB 1.591 20.483 19.000 -0.181 0.000 1.331 115 A HN 0.760 nan 8.150 nan 0.000 0.419 116 F N -0.130 119.778 119.950 -0.070 0.000 2.601 116 F HA 0.578 5.105 4.527 0.001 0.000 0.309 116 F C 0.021 175.803 175.800 -0.030 0.000 1.089 116 F CA -0.235 57.745 58.000 -0.032 0.000 0.940 116 F CB 2.504 41.506 39.000 0.003 0.000 1.273 116 F HN 0.695 nan 8.300 nan 0.000 0.450 117 D N 0.595 121.094 120.400 0.164 0.000 2.798 117 D HA 0.454 5.095 4.640 0.001 0.000 0.308 117 D C -0.988 175.376 176.300 0.107 0.000 1.187 117 D CA -0.456 53.603 54.000 0.099 0.000 1.033 117 D CB 2.192 43.013 40.800 0.035 0.000 1.445 117 D HN 0.354 nan 8.370 nan 0.000 0.550 118 L N 1.535 122.799 121.223 0.068 0.000 2.485 118 L HA 0.006 4.346 4.340 0.001 0.000 0.275 118 L C 1.132 178.041 176.870 0.065 0.000 1.207 118 L CA -0.177 54.700 54.840 0.061 0.000 0.855 118 L CB 0.249 42.332 42.059 0.040 0.000 1.114 118 L HN 0.391 nan 8.230 nan 0.000 0.485 119 D N 0.055 120.497 120.400 0.071 0.000 2.190 119 D HA -0.180 4.460 4.640 0.001 0.000 0.200 119 D C 2.008 178.337 176.300 0.049 0.000 0.992 119 D CA 1.776 55.818 54.000 0.071 0.000 0.854 119 D CB 0.084 40.924 40.800 0.066 0.000 0.936 119 D HN 0.680 nan 8.370 nan 0.000 0.462 120 S N -0.764 114.958 115.700 0.037 0.000 2.562 120 S HA -0.059 4.411 4.470 0.001 0.000 0.221 120 S C 0.872 175.484 174.600 0.020 0.000 0.975 120 S CA -0.402 57.814 58.200 0.026 0.000 0.918 120 S CB -0.165 63.048 63.200 0.022 0.000 0.772 120 S HN 0.127 nan 8.310 nan 0.000 0.531 121 N N 1.904 120.616 118.700 0.021 0.000 2.492 121 N HA 0.002 4.743 4.740 0.001 0.000 0.260 121 N C -0.082 175.430 175.510 0.003 0.000 1.215 121 N CA 0.177 53.234 53.050 0.011 0.000 0.923 121 N CB 0.795 39.288 38.487 0.010 0.000 1.092 121 N HN 0.070 nan 8.380 nan 0.000 0.448 122 D N 2.330 122.729 120.400 -0.002 0.000 2.221 122 D HA -0.138 4.502 4.640 0.001 0.000 0.204 122 D C 1.500 177.789 176.300 -0.018 0.000 0.982 122 D CA 0.747 54.743 54.000 -0.007 0.000 0.857 122 D CB 0.232 41.029 40.800 -0.006 0.000 0.934 122 D HN 0.433 nan 8.370 nan 0.000 0.475 123 L N 0.229 121.436 121.223 -0.027 0.000 2.418 123 L HA 0.041 4.381 4.340 0.001 0.000 0.218 123 L C 0.355 177.184 176.870 -0.069 0.000 1.125 123 L CA 0.402 55.212 54.840 -0.051 0.000 0.835 123 L CB 0.118 42.141 42.059 -0.060 0.000 0.953 123 L HN -0.251 nan 8.230 nan 0.000 0.454 124 V N 0.607 120.493 119.914 -0.045 0.000 2.673 124 V HA 0.345 4.466 4.120 0.001 0.000 0.303 124 V C 1.512 177.589 176.094 -0.028 0.000 1.046 124 V CA 0.779 63.053 62.300 -0.042 0.000 1.126 124 V CB 0.224 32.052 31.823 0.009 0.000 0.934 124 V HN 0.624 nan 8.190 nan 0.000 0.487 125 G N 3.554 112.334 108.800 -0.033 0.000 2.176 125 G HA2 -0.191 3.769 3.960 0.001 0.000 0.253 125 G HA3 -0.191 3.769 3.960 0.001 0.000 0.253 125 G C 0.269 175.142 174.900 -0.044 0.000 0.979 125 G CA 0.228 45.328 45.100 -0.002 0.000 0.641 125 G HN 0.564 nan 8.290 nan 0.000 0.530 126 K N -0.459 119.883 120.400 -0.096 0.000 2.354 126 K HA 0.736 5.056 4.320 0.001 0.000 0.238 126 K C -0.613 175.899 176.600 -0.146 0.000 1.068 126 K CA -0.454 55.776 56.287 -0.094 0.000 0.925 126 K CB 1.409 33.865 32.500 -0.074 0.000 1.286 126 K HN 0.049 nan 8.250 nan 0.000 0.500 127 T N 0.273 114.757 114.554 -0.117 0.000 2.876 127 T HA 0.221 4.571 4.350 0.001 0.000 0.289 127 T C -0.397 174.235 174.700 -0.113 0.000 1.014 127 T CA -0.315 61.708 62.100 -0.129 0.000 0.986 127 T CB 1.909 70.722 68.868 -0.092 0.000 1.021 127 T HN 0.473 nan 8.240 nan 0.000 0.458 128 T N 1.144 115.619 114.554 -0.132 0.000 2.788 128 T HA 0.212 4.563 4.350 0.001 0.000 0.280 128 T C 1.566 176.206 174.700 -0.100 0.000 0.984 128 T CA -0.188 61.831 62.100 -0.134 0.000 0.972 128 T CB 0.542 69.296 68.868 -0.189 0.000 1.039 128 T HN 0.723 nan 8.240 nan 0.000 0.530 129 E N 0.224 120.367 120.200 -0.095 0.000 2.108 129 E HA -0.195 4.155 4.350 0.001 0.000 0.203 129 E C 0.908 177.488 176.600 -0.035 0.000 1.022 129 E CA 1.779 58.158 56.400 -0.035 0.000 0.823 129 E CB 0.050 29.768 29.700 0.031 0.000 0.744 129 E HN 0.553 nan 8.360 nan 0.000 0.456 130 D N -1.390 118.974 120.400 -0.059 0.000 2.328 130 D HA 0.083 4.724 4.640 0.001 0.000 0.221 130 D C 0.742 177.015 176.300 -0.046 0.000 1.072 130 D CA 0.733 54.710 54.000 -0.037 0.000 0.850 130 D CB 0.787 41.570 40.800 -0.028 0.000 0.922 130 D HN 0.307 nan 8.370 nan 0.000 0.516 131 G N 1.681 110.444 108.800 -0.063 0.000 2.182 131 G HA2 -0.280 3.681 3.960 0.001 0.000 0.248 131 G HA3 -0.280 3.681 3.960 0.001 0.000 0.248 131 G C 0.238 175.086 174.900 -0.086 0.000 1.042 131 G CA -0.391 44.670 45.100 -0.065 0.000 0.775 131 G HN 0.369 nan 8.290 nan 0.000 0.501 132 I N 2.159 122.662 120.570 -0.111 0.000 2.416 132 I HA 0.229 4.400 4.170 0.001 0.000 0.288 132 I C -1.421 174.563 176.117 -0.222 0.000 1.051 132 I CA -2.025 59.187 61.300 -0.146 0.000 1.375 132 I CB 1.107 39.025 38.000 -0.137 0.000 1.407 132 I HN -0.012 nan 8.210 nan 0.000 0.516 133 P HA 0.170 nan 4.420 nan 0.000 0.279 133 P C -0.809 176.036 177.300 -0.759 0.000 1.239 133 P CA -0.195 62.604 63.100 -0.502 0.000 0.789 133 P CB 1.474 32.845 31.700 -0.548 0.000 0.933 134 V N 4.486 123.956 119.914 -0.740 0.000 2.409 134 V HA 0.354 4.475 4.120 0.001 0.000 0.291 134 V C -0.446 175.223 176.094 -0.708 0.000 1.020 134 V CA -0.348 61.552 62.300 -0.667 0.000 0.848 134 V CB 0.507 32.130 31.823 -0.333 0.000 0.990 134 V HN 0.421 nan 8.190 nan 0.000 0.430 135 Y N 1.730 121.740 120.300 -0.483 0.000 2.587 135 Y HA 0.781 5.331 4.550 0.001 0.000 0.337 135 Y C 0.847 176.676 175.900 -0.118 0.000 1.065 135 Y CA -1.125 56.751 58.100 -0.372 0.000 1.126 135 Y CB 1.446 39.505 38.460 -0.668 0.000 1.279 135 Y HN 0.688 nan 8.280 nan 0.000 0.489 136 G N 0.531 109.480 108.800 0.248 0.000 2.415 136 G HA2 0.320 4.280 3.960 0.001 0.000 0.269 136 G HA3 0.320 4.280 3.960 0.001 0.000 0.269 136 G C 0.581 175.713 174.900 0.387 0.000 1.209 136 G CA -0.305 44.942 45.100 0.244 0.000 0.835 136 G HN 0.738 nan 8.290 nan 0.000 0.534 137 I N 2.262 123.012 120.570 0.300 0.000 2.335 137 I HA -0.215 3.956 4.170 0.001 0.000 0.251 137 I C 2.871 179.046 176.117 0.096 0.000 1.129 137 I CA 2.158 63.565 61.300 0.179 0.000 1.402 137 I CB -0.121 37.918 38.000 0.065 0.000 1.069 137 I HN 0.549 nan 8.210 nan 0.000 0.424 138 S N -1.013 114.752 115.700 0.108 0.000 2.440 138 S HA -0.203 4.267 4.470 0.001 0.000 0.238 138 S C 1.897 176.550 174.600 0.088 0.000 1.010 138 S CA 1.520 59.763 58.200 0.072 0.000 0.972 138 S CB -1.540 61.698 63.200 0.063 0.000 0.774 138 S HN 0.673 nan 8.310 nan 0.000 0.501 139 T N -1.426 113.235 114.554 0.178 0.000 3.107 139 T HA 0.340 4.691 4.350 0.001 0.000 0.249 139 T C 1.409 176.289 174.700 0.301 0.000 1.096 139 T CA 0.103 62.332 62.100 0.216 0.000 1.012 139 T CB -0.587 68.452 68.868 0.284 0.000 0.977 139 T HN 0.437 nan 8.240 nan 0.000 0.527 140 I N 2.149 122.820 120.570 0.168 0.000 2.151 140 I HA -0.310 3.860 4.170 0.001 0.000 0.243 140 I C 1.701 177.847 176.117 0.049 0.000 1.080 140 I CA 1.845 63.136 61.300 -0.016 0.000 1.339 140 I CB -0.147 37.590 38.000 -0.438 0.000 1.039 140 I HN 0.238 nan 8.210 nan 0.000 0.409 141 N N 0.877 119.579 118.700 0.003 0.000 2.244 141 N HA -0.189 4.552 4.740 0.001 0.000 0.183 141 N C 1.492 176.996 175.510 -0.011 0.000 1.016 141 N CA 1.214 54.258 53.050 -0.010 0.000 0.866 141 N CB -0.380 38.092 38.487 -0.025 0.000 0.980 141 N HN 0.383 nan 8.380 nan 0.000 0.430 142 D N 0.079 120.461 120.400 -0.030 0.000 2.117 142 D HA -0.128 4.512 4.640 0.001 0.000 0.197 142 D C 1.479 177.668 176.300 -0.186 0.000 0.987 142 D CA 1.052 54.972 54.000 -0.135 0.000 0.829 142 D CB -0.091 40.570 40.800 -0.231 0.000 0.961 142 D HN 0.476 nan 8.370 nan 0.000 0.460 143 H N -0.761 118.308 119.070 -0.001 0.000 2.470 143 H HA 0.026 4.583 4.556 0.001 0.000 0.289 143 H C 0.833 176.188 175.328 0.046 0.000 1.033 143 H CA 0.230 56.286 56.048 0.014 0.000 1.331 143 H CB 0.446 30.270 29.762 0.103 0.000 1.414 143 H HN 0.089 nan 8.280 nan 0.000 0.545 147 S N 0.283 115.995 115.700 0.020 0.000 2.652 147 S HA 0.329 4.800 4.470 0.001 0.000 0.270 147 S C 0.578 175.191 174.600 0.021 0.000 1.243 147 S CA 0.058 58.278 58.200 0.033 0.000 0.999 147 S CB 1.003 64.240 63.200 0.062 0.000 0.973 147 S HN 0.264 nan 8.310 nan 0.000 0.544 148 D N 1.646 122.059 120.400 0.021 0.000 2.339 148 D HA 0.050 4.690 4.640 0.001 0.000 0.217 148 D C 0.304 176.608 176.300 0.006 0.000 1.050 148 D CA 0.125 54.130 54.000 0.008 0.000 0.856 148 D CB -0.315 40.487 40.800 0.002 0.000 0.922 148 D HN 0.455 nan 8.370 nan 0.000 0.518 149 I N 1.142 121.723 120.570 0.020 0.000 2.352 149 I HA 0.116 4.287 4.170 0.001 0.000 0.290 149 I C 0.712 176.833 176.117 0.006 0.000 1.036 149 I CA -0.045 61.265 61.300 0.016 0.000 1.336 149 I CB 0.929 38.955 38.000 0.043 0.000 1.407 149 I HN -0.156 nan 8.210 nan 0.000 0.497 150 E N 3.753 123.948 120.200 -0.010 0.000 2.714 150 E HA 0.175 4.526 4.350 0.001 0.000 0.219 150 E C -0.731 175.853 176.600 -0.027 0.000 0.979 150 E CA -0.028 56.360 56.400 -0.019 0.000 1.092 150 E CB 1.019 30.706 29.700 -0.022 0.000 1.049 150 E HN 0.578 nan 8.360 nan 0.000 0.487 151 T N 0.854 115.392 114.554 -0.027 0.000 2.916 151 T HA 0.663 5.014 4.350 0.001 0.000 0.298 151 T C -0.842 173.840 174.700 -0.030 0.000 1.031 151 T CA -0.723 61.355 62.100 -0.037 0.000 0.993 151 T CB 1.929 70.769 68.868 -0.048 0.000 1.045 151 T HN 0.088 nan 8.240 nan 0.000 0.454 152 A N 2.706 125.508 122.820 -0.030 0.000 2.401 152 A HA 0.888 5.208 4.320 0.001 0.000 0.310 152 A C -0.809 176.775 177.584 -0.001 0.000 1.075 152 A CA -0.809 51.220 52.037 -0.013 0.000 0.746 152 A CB 0.834 19.823 19.000 -0.019 0.000 1.277 152 A HN 0.860 nan 8.150 nan 0.000 0.425 153 I N 1.742 122.326 120.570 0.025 0.000 2.336 153 I HA 0.298 4.469 4.170 0.001 0.000 0.292 153 I C -0.872 175.293 176.117 0.080 0.000 0.991 153 I CA -0.577 60.773 61.300 0.083 0.000 1.227 153 I CB 1.608 39.667 38.000 0.098 0.000 1.366 153 I HN 0.511 nan 8.210 nan 0.000 0.466 154 L N 7.233 128.527 121.223 0.117 0.000 2.294 154 L HA 0.443 4.784 4.340 0.001 0.000 0.283 154 L C 0.374 177.321 176.870 0.128 0.000 1.015 154 L CA 0.250 55.143 54.840 0.089 0.000 0.831 154 L CB 0.967 43.057 42.059 0.052 0.000 1.217 154 L HN 0.684 nan 8.230 nan 0.000 0.420 155 T N 1.779 116.365 114.554 0.053 0.000 3.633 155 T HA 0.345 4.696 4.350 0.001 0.000 0.278 155 T C 0.087 174.795 174.700 0.014 0.000 0.991 155 T CA -0.015 62.089 62.100 0.007 0.000 1.036 155 T CB -0.464 68.322 68.868 -0.137 0.000 1.148 155 T HN 0.348 nan 8.240 nan 0.000 0.501 156 V N -1.379 118.558 119.914 0.037 0.000 3.214 156 V HA 0.723 4.844 4.120 0.001 0.000 0.306 156 V C -2.516 173.601 176.094 0.038 0.000 1.078 156 V CA -2.431 59.888 62.300 0.032 0.000 1.077 156 V CB -0.171 31.670 31.823 0.030 0.000 1.121 156 V HN 0.123 nan 8.190 nan 0.000 0.468 157 P HA 0.213 nan 4.420 nan 0.000 0.268 157 P C 0.851 178.175 177.300 0.041 0.000 1.208 157 P CA 0.171 63.292 63.100 0.034 0.000 0.777 157 P CB 0.497 32.213 31.700 0.026 0.000 0.875 158 S N 0.804 116.531 115.700 0.045 0.000 2.374 158 S HA -0.183 4.287 4.470 0.001 0.000 0.227 158 S C 1.843 176.467 174.600 0.040 0.000 1.037 158 S CA 2.094 60.324 58.200 0.050 0.000 1.024 158 S CB -1.266 61.963 63.200 0.048 0.000 0.861 158 S HN 0.792 nan 8.310 nan 0.000 0.456 159 T N 0.290 114.863 114.554 0.032 0.000 2.897 159 T HA -0.058 4.292 4.350 0.001 0.000 0.271 159 T C 1.173 175.887 174.700 0.024 0.000 1.084 159 T CA 1.066 63.181 62.100 0.026 0.000 1.123 159 T CB -0.166 68.715 68.868 0.021 0.000 0.865 159 T HN 0.284 nan 8.240 nan 0.000 0.496 160 E N 0.377 120.592 120.200 0.025 0.000 2.489 160 E HA 0.446 4.797 4.350 0.001 0.000 0.204 160 E C 2.262 178.875 176.600 0.021 0.000 1.006 160 E CA 0.604 57.016 56.400 0.020 0.000 0.936 160 E CB -0.118 29.594 29.700 0.019 0.000 1.002 160 E HN 0.631 nan 8.360 nan 0.000 0.488 161 A N 1.468 124.306 122.820 0.030 0.000 1.883 161 A HA -0.281 4.040 4.320 0.001 0.000 0.217 161 A C 2.263 179.857 177.584 0.017 0.000 1.186 161 A CA 2.017 54.073 52.037 0.032 0.000 0.624 161 A CB -0.370 18.663 19.000 0.056 0.000 0.822 161 A HN 0.158 nan 8.150 nan 0.000 0.444 162 Q N -0.070 119.740 119.800 0.017 0.000 2.084 162 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 162 Q C 1.960 177.957 176.000 -0.004 0.000 0.978 162 Q CA 2.290 58.095 55.803 0.004 0.000 0.844 162 Q CB -0.364 28.379 28.738 0.009 0.000 0.898 162 Q HN 0.761 nan 8.270 nan 0.000 0.426 163 E N -1.199 119.001 120.200 -0.000 0.000 2.077 163 E HA -0.155 4.195 4.350 0.001 0.000 0.193 163 E C 1.730 178.322 176.600 -0.015 0.000 0.989 163 E CA 1.469 57.865 56.400 -0.006 0.000 0.800 163 E CB 0.087 29.786 29.700 -0.001 0.000 0.746 163 E HN 0.300 nan 8.360 nan 0.000 0.452 164 V N 1.009 120.915 119.914 -0.013 0.000 2.379 164 V HA -0.180 3.940 4.120 0.001 0.000 0.245 164 V C 2.442 178.513 176.094 -0.038 0.000 1.044 164 V CA 1.504 63.789 62.300 -0.026 0.000 1.036 164 V CB -0.697 31.117 31.823 -0.016 0.000 0.664 164 V HN 0.430 nan 8.190 nan 0.000 0.453 165 A N 0.116 122.918 122.820 -0.030 0.000 1.917 165 A HA -0.314 4.007 4.320 0.001 0.000 0.219 165 A C 2.005 179.562 177.584 -0.044 0.000 1.182 165 A CA 2.308 54.321 52.037 -0.040 0.000 0.633 165 A CB -0.693 18.284 19.000 -0.038 0.000 0.819 165 A HN 0.537 nan 8.150 nan 0.000 0.448 166 D N -0.245 120.134 120.400 -0.036 0.000 2.117 166 D HA -0.108 4.532 4.640 0.001 0.000 0.197 166 D C 1.848 178.123 176.300 -0.041 0.000 0.987 166 D CA 1.166 55.145 54.000 -0.034 0.000 0.829 166 D CB -0.331 40.455 40.800 -0.024 0.000 0.961 166 D HN 0.535 nan 8.370 nan 0.000 0.460 167 I N 0.692 121.233 120.570 -0.047 0.000 2.208 167 I HA -0.258 3.912 4.170 0.001 0.000 0.245 167 I C 2.390 178.458 176.117 -0.082 0.000 1.097 167 I CA 0.721 61.983 61.300 -0.062 0.000 1.363 167 I CB -0.125 37.833 38.000 -0.070 0.000 1.051 167 I HN -0.013 nan 8.210 nan 0.000 0.413 168 L N -0.441 120.730 121.223 -0.088 0.000 2.046 168 L HA -0.204 4.136 4.340 0.001 0.000 0.208 168 L C 2.563 179.390 176.870 -0.072 0.000 1.077 168 L CA 1.032 55.814 54.840 -0.097 0.000 0.747 168 L CB -0.771 41.235 42.059 -0.088 0.000 0.896 168 L HN 0.088 nan 8.230 nan 0.000 0.432 169 V N -0.142 119.737 119.914 -0.059 0.000 2.427 169 V HA -0.251 3.870 4.120 0.001 0.000 0.248 169 V C 2.513 178.582 176.094 -0.043 0.000 1.051 169 V CA 1.624 63.896 62.300 -0.048 0.000 1.048 169 V CB -0.484 31.314 31.823 -0.042 0.000 0.666 169 V HN 0.397 nan 8.190 nan 0.000 0.456 170 K N 0.210 120.584 120.400 -0.044 0.000 2.097 170 K HA -0.115 4.205 4.320 0.001 0.000 0.206 170 K C 2.137 178.713 176.600 -0.041 0.000 1.049 170 K CA 1.472 57.736 56.287 -0.038 0.000 0.933 170 K CB -0.320 32.158 32.500 -0.036 0.000 0.717 170 K HN 0.482 nan 8.250 nan 0.000 0.442 171 A N 0.002 122.790 122.820 -0.053 0.000 2.119 171 A HA 0.093 4.413 4.320 0.001 0.000 0.216 171 A C 1.412 178.972 177.584 -0.040 0.000 1.152 171 A CA 1.283 53.288 52.037 -0.053 0.000 0.708 171 A CB -0.077 18.874 19.000 -0.081 0.000 0.805 171 A HN 0.451 nan 8.150 nan 0.000 0.460 172 G N -1.620 107.156 108.800 -0.039 0.000 2.183 172 G HA2 -0.104 3.857 3.960 0.001 0.000 0.168 172 G HA3 -0.104 3.857 3.960 0.001 0.000 0.168 172 G C -0.092 174.789 174.900 -0.032 0.000 1.008 172 G CA -0.142 44.940 45.100 -0.030 0.000 0.677 172 G HN 0.198 nan 8.290 nan 0.000 0.498 173 I N 1.149 121.695 120.570 -0.041 0.000 2.556 173 I HA 0.236 4.406 4.170 0.001 0.000 0.284 173 I C 1.106 177.198 176.117 -0.041 0.000 1.114 173 I CA 0.313 61.588 61.300 -0.041 0.000 1.418 173 I CB 1.273 39.242 38.000 -0.052 0.000 1.394 173 I HN -0.012 nan 8.210 nan 0.000 0.552 174 K N 4.105 124.481 120.400 -0.039 0.000 2.360 174 K HA 0.278 4.599 4.320 0.001 0.000 0.196 174 K C 0.624 177.197 176.600 -0.046 0.000 1.049 174 K CA 0.145 56.408 56.287 -0.039 0.000 1.049 174 K CB 1.302 33.782 32.500 -0.033 0.000 0.881 174 K HN 0.751 nan 8.250 nan 0.000 0.542 175 G N 1.026 109.795 108.800 -0.052 0.000 2.731 175 G HA2 0.639 4.599 3.960 0.001 0.000 0.298 175 G HA3 0.639 4.599 3.960 0.001 0.000 0.298 175 G C -1.244 173.614 174.900 -0.070 0.000 1.424 175 G CA -0.518 44.544 45.100 -0.063 0.000 1.029 175 G HN -0.017 nan 8.290 nan 0.000 0.518 176 I N 1.662 122.175 120.570 -0.096 0.000 2.499 176 I HA 0.281 4.451 4.170 0.001 0.000 0.288 176 I C -0.993 175.045 176.117 -0.132 0.000 1.048 176 I CA -0.861 60.380 61.300 -0.098 0.000 1.062 176 I CB 2.426 40.358 38.000 -0.114 0.000 1.238 176 I HN 0.312 nan 8.210 nan 0.000 0.426 177 L N 6.117 127.298 121.223 -0.070 0.000 2.282 177 L HA 0.399 4.739 4.340 0.001 0.000 0.287 177 L C 0.061 176.925 176.870 -0.009 0.000 1.075 177 L CA 0.493 55.293 54.840 -0.067 0.000 0.839 177 L CB 0.984 43.059 42.059 0.026 0.000 1.219 177 L HN 0.550 nan 8.230 nan 0.000 0.434 178 S N 3.479 119.098 115.700 -0.135 0.000 2.508 178 S HA 0.429 4.900 4.470 0.001 0.000 0.284 178 S C 0.577 175.179 174.600 0.003 0.000 1.192 178 S CA -0.380 57.810 58.200 -0.017 0.000 1.070 178 S CB 0.454 63.589 63.200 -0.108 0.000 1.004 178 S HN 0.522 nan 8.310 nan 0.000 0.493 179 F N 2.007 121.984 119.950 0.045 0.000 2.721 179 F HA 0.335 4.862 4.527 0.001 0.000 0.301 179 F C 1.384 177.232 175.800 0.079 0.000 1.096 179 F CA -0.168 57.871 58.000 0.064 0.000 1.308 179 F CB 0.218 39.245 39.000 0.044 0.000 1.086 179 F HN 0.357 nan 8.300 nan 0.000 0.587 180 S N 2.854 118.695 115.700 0.235 0.000 2.548 180 S HA 0.173 4.643 4.470 0.001 0.000 0.277 180 S C -2.025 172.664 174.600 0.148 0.000 1.315 180 S CA -0.832 57.468 58.200 0.167 0.000 1.050 180 S CB 0.582 63.862 63.200 0.134 0.000 0.918 180 S HN -0.028 nan 8.310 nan 0.000 0.497 181 P HA 0.244 nan 4.420 nan 0.000 0.220 181 P C -1.095 176.228 177.300 0.038 0.000 1.806 181 P CA -0.024 63.106 63.100 0.052 0.000 0.976 181 P CB -0.274 31.447 31.700 0.035 0.000 1.952 182 V N 1.602 121.555 119.914 0.065 0.000 2.638 182 V HA 0.198 4.319 4.120 0.001 0.000 0.306 182 V C -0.039 176.103 176.094 0.080 0.000 1.052 182 V CA -0.919 61.422 62.300 0.068 0.000 0.885 182 V CB 1.717 33.587 31.823 0.078 0.000 0.999 182 V HN 0.332 nan 8.190 nan 0.000 0.424 183 H N 4.897 123.942 119.070 -0.042 0.000 2.848 183 H HA 0.482 5.039 4.556 0.001 0.000 0.317 183 H C -0.679 174.699 175.328 0.082 0.000 1.046 183 H CA 0.137 56.159 56.048 -0.044 0.000 1.470 183 H CB 0.527 30.246 29.762 -0.073 0.000 1.483 183 H HN 0.551 nan 8.280 nan 0.000 0.548 184 L N 5.060 126.084 121.223 -0.332 0.000 2.307 184 L HA 0.304 4.644 4.340 0.001 0.000 0.282 184 L C 0.126 176.751 176.870 -0.408 0.000 1.051 184 L CA -0.611 54.093 54.840 -0.227 0.000 0.804 184 L CB 1.597 43.618 42.059 -0.063 0.000 1.197 184 L HN 0.673 nan 8.230 nan 0.000 0.431 185 T N 4.942 119.396 114.554 -0.167 0.000 2.801 185 T HA 0.651 5.002 4.350 0.001 0.000 0.306 185 T C -0.147 174.528 174.700 -0.042 0.000 1.020 185 T CA -0.293 61.766 62.100 -0.068 0.000 0.948 185 T CB 0.432 69.317 68.868 0.028 0.000 0.962 185 T HN 0.284 nan 8.240 nan 0.000 0.465 186 L N 3.252 124.451 121.223 -0.039 0.000 2.341 186 L HA 0.598 4.938 4.340 0.001 0.000 0.254 186 L C -2.222 174.638 176.870 -0.016 0.000 1.040 186 L CA -2.758 52.063 54.840 -0.032 0.000 0.837 186 L CB 1.398 43.428 42.059 -0.048 0.000 1.425 186 L HN 0.332 nan 8.230 nan 0.000 0.414 187 P HA 0.049 nan 4.420 nan 0.000 0.268 187 P C 0.138 177.434 177.300 -0.007 0.000 1.208 187 P CA -0.266 62.828 63.100 -0.009 0.000 0.777 187 P CB 0.651 32.343 31.700 -0.013 0.000 0.875 188 K N 2.006 122.405 120.400 -0.001 0.000 2.160 188 K HA -0.195 4.125 4.320 0.001 0.000 0.206 188 K C 1.034 177.630 176.600 -0.005 0.000 1.047 188 K CA 1.767 58.055 56.287 0.002 0.000 0.930 188 K CB -0.112 32.391 32.500 0.005 0.000 0.720 188 K HN 0.579 nan 8.250 nan 0.000 0.450 189 D N 0.162 120.555 120.400 -0.010 0.000 2.349 189 D HA -0.072 4.568 4.640 0.001 0.000 0.224 189 D C 0.307 176.594 176.300 -0.022 0.000 1.029 189 D CA 0.111 54.102 54.000 -0.015 0.000 0.879 189 D CB 0.097 40.889 40.800 -0.014 0.000 0.906 189 D HN 0.033 nan 8.370 nan 0.000 0.528 190 I N 2.004 122.558 120.570 -0.026 0.000 2.353 190 I HA 0.228 4.399 4.170 0.001 0.000 0.293 190 I C 0.394 176.485 176.117 -0.043 0.000 0.992 190 I CA -1.146 60.132 61.300 -0.037 0.000 1.268 190 I CB 1.422 39.396 38.000 -0.043 0.000 1.387 190 I HN -0.115 nan 8.210 nan 0.000 0.478 191 I N 6.868 127.407 120.570 -0.052 0.000 2.353 191 I HA 0.380 4.550 4.170 0.001 0.000 0.293 191 I C 0.073 176.129 176.117 -0.102 0.000 0.992 191 I CA -0.667 60.597 61.300 -0.060 0.000 1.268 191 I CB 1.617 39.586 38.000 -0.051 0.000 1.387 191 I HN 0.107 nan 8.210 nan 0.000 0.478 192 V N 5.877 125.710 119.914 -0.135 0.000 2.487 192 V HA 0.397 4.517 4.120 0.001 0.000 0.298 192 V C -0.243 175.671 176.094 -0.301 0.000 1.028 192 V CA -0.774 61.357 62.300 -0.282 0.000 0.860 192 V CB 1.861 33.428 31.823 -0.427 0.000 0.991 192 V HN 0.755 nan 8.190 nan 0.000 0.427 193 Q N 3.332 122.936 119.800 -0.327 0.000 2.348 193 Q HA 0.521 4.861 4.340 0.001 0.000 0.265 193 Q C -1.847 173.957 176.000 -0.326 0.000 0.998 193 Q CA -0.307 55.365 55.803 -0.218 0.000 0.831 193 Q CB 1.303 29.967 28.738 -0.123 0.000 1.251 193 Q HN 0.661 nan 8.270 nan 0.000 0.456 194 Y N 2.280 122.529 120.300 -0.086 0.000 2.328 194 Y HA 0.436 4.986 4.550 0.001 0.000 0.337 194 Y C -0.273 175.515 175.900 -0.185 0.000 1.008 194 Y CA -0.933 57.095 58.100 -0.119 0.000 1.129 194 Y CB 1.526 39.946 38.460 -0.066 0.000 1.185 194 Y HN 0.326 nan 8.280 nan 0.000 0.476 195 V N 3.969 123.756 119.914 -0.212 0.000 2.368 195 V HA 0.129 4.249 4.120 0.001 0.000 0.266 195 V C -0.460 175.519 176.094 -0.191 0.000 1.045 195 V CA -0.238 61.841 62.300 -0.367 0.000 0.899 195 V CB 0.761 31.989 31.823 -0.991 0.000 1.006 195 V HN 0.675 nan 8.190 nan 0.000 0.470 196 D N 4.751 125.103 120.400 -0.081 0.000 2.420 196 D HA 0.310 4.951 4.640 0.001 0.000 0.255 196 D C 0.788 177.079 176.300 -0.015 0.000 1.185 196 D CA -0.408 53.576 54.000 -0.026 0.000 0.904 196 D CB 1.310 42.101 40.800 -0.016 0.000 1.102 196 D HN 0.340 nan 8.370 nan 0.000 0.534 197 L N 1.760 122.985 121.223 0.003 0.000 2.201 197 L HA -0.097 4.244 4.340 0.001 0.000 0.212 197 L C 2.062 178.943 176.870 0.018 0.000 1.105 197 L CA 0.949 55.799 54.840 0.018 0.000 0.775 197 L CB -0.373 41.712 42.059 0.042 0.000 0.913 197 L HN 0.351 nan 8.230 nan 0.000 0.440 198 T N -0.559 114.004 114.554 0.016 0.000 2.708 198 T HA -0.186 4.165 4.350 0.001 0.000 0.266 198 T C 2.146 176.851 174.700 0.008 0.000 1.037 198 T CA 1.803 63.910 62.100 0.012 0.000 1.146 198 T CB -0.234 68.638 68.868 0.007 0.000 0.865 198 T HN 0.550 nan 8.240 nan 0.000 0.435 199 S N 1.445 117.144 115.700 -0.001 0.000 2.423 199 S HA -0.084 4.386 4.470 0.001 0.000 0.231 199 S C 1.878 176.485 174.600 0.011 0.000 1.014 199 S CA 0.643 58.840 58.200 -0.004 0.000 0.965 199 S CB -0.260 62.930 63.200 -0.016 0.000 0.785 199 S HN 0.350 nan 8.310 nan 0.000 0.495 200 E N 1.734 121.943 120.200 0.015 0.000 2.072 200 E HA 0.029 4.380 4.350 0.001 0.000 0.191 200 E C 2.170 178.798 176.600 0.046 0.000 0.985 200 E CA 0.906 57.324 56.400 0.029 0.000 0.801 200 E CB -0.557 29.154 29.700 0.018 0.000 0.750 200 E HN 0.532 nan 8.360 nan 0.000 0.452 201 L N 0.818 122.063 121.223 0.037 0.000 2.093 201 L HA -0.198 4.143 4.340 0.001 0.000 0.208 201 L C 2.626 179.527 176.870 0.053 0.000 1.085 201 L CA 1.065 55.931 54.840 0.044 0.000 0.755 201 L CB -0.295 41.783 42.059 0.032 0.000 0.904 201 L HN 0.132 nan 8.230 nan 0.000 0.435 202 Q N -0.810 119.014 119.800 0.040 0.000 2.124 202 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 202 Q C 2.130 178.169 176.000 0.066 0.000 0.977 202 Q CA 2.065 57.892 55.803 0.041 0.000 0.850 202 Q CB -0.222 28.523 28.738 0.013 0.000 0.901 202 Q HN 0.480 nan 8.270 nan 0.000 0.429 203 T N 1.463 116.062 114.554 0.074 0.000 2.708 203 T HA -0.149 4.201 4.350 0.001 0.000 0.266 203 T C 1.726 176.585 174.700 0.264 0.000 1.037 203 T CA 1.053 63.234 62.100 0.135 0.000 1.146 203 T CB -0.284 68.679 68.868 0.158 0.000 0.865 203 T HN 0.135 nan 8.240 nan 0.000 0.435 204 L N 1.016 122.362 121.223 0.204 0.000 2.012 204 L HA 0.021 4.361 4.340 0.001 0.000 0.210 204 L C 2.147 179.124 176.870 0.178 0.000 1.073 204 L CA 1.638 56.601 54.840 0.205 0.000 0.748 204 L CB -0.836 41.293 42.059 0.117 0.000 0.891 204 L HN 0.237 nan 8.230 nan 0.000 0.431 205 L N -1.890 119.404 121.223 0.118 0.000 2.093 205 L HA -0.236 4.104 4.340 0.001 0.000 0.208 205 L C 2.477 179.379 176.870 0.054 0.000 1.085 205 L CA 1.460 56.345 54.840 0.074 0.000 0.755 205 L CB -0.785 41.305 42.059 0.051 0.000 0.904 205 L HN 0.378 nan 8.230 nan 0.000 0.435 206 Y N 0.213 120.476 120.300 -0.061 0.000 2.128 206 Y HA -0.307 4.243 4.550 0.001 0.000 0.284 206 Y C 2.221 177.995 175.900 -0.210 0.000 1.154 206 Y CA 1.627 59.618 58.100 -0.182 0.000 1.149 206 Y CB -0.410 37.858 38.460 -0.321 0.000 0.976 206 Y HN -0.012 nan 8.280 nan 0.000 0.505 207 F N -0.425 119.582 119.950 0.094 0.000 2.171 207 F HA -0.259 4.268 4.527 0.001 0.000 0.300 207 F C 2.412 178.177 175.800 -0.059 0.000 1.090 207 F CA 1.516 59.521 58.000 0.009 0.000 1.293 207 F CB -0.487 38.574 39.000 0.101 0.000 1.013 207 F HN 0.066 nan 8.300 nan 0.000 0.486 208 M N -0.192 119.477 119.600 0.115 0.000 2.117 208 M HA -0.227 4.254 4.480 0.001 0.000 0.262 208 M C 1.852 178.136 176.300 -0.027 0.000 1.065 208 M CA 1.422 56.749 55.300 0.045 0.000 1.114 208 M CB -0.519 32.105 32.600 0.040 0.000 1.361 208 M HN 0.060 nan 8.290 nan 0.000 0.408 209 N N -0.035 118.607 118.700 -0.096 0.000 2.244 209 N HA -0.125 4.616 4.740 0.001 0.000 0.183 209 N C 1.685 177.094 175.510 -0.170 0.000 1.016 209 N CA 1.024 53.992 53.050 -0.136 0.000 0.866 209 N CB -0.242 38.139 38.487 -0.177 0.000 0.980 209 N HN 0.427 nan 8.380 nan 0.000 0.430 210 Q N 0.417 120.073 119.800 -0.240 0.000 2.297 210 Q HA -0.005 4.336 4.340 0.001 0.000 0.204 210 Q C 1.373 177.341 176.000 -0.053 0.000 0.962 210 Q CA 0.712 56.406 55.803 -0.181 0.000 0.879 210 Q CB 0.043 28.664 28.738 -0.196 0.000 0.947 210 Q HN 0.423 nan 8.270 nan 0.000 0.462 211 Q N 0.218 120.007 119.800 -0.019 0.000 2.432 211 Q HA 0.056 4.396 4.340 0.001 0.000 0.205 211 Q C 0.519 176.515 176.000 -0.007 0.000 0.945 211 Q CA 0.411 56.217 55.803 0.005 0.000 0.924 211 Q CB 0.309 29.060 28.738 0.022 0.000 1.016 211 Q HN 0.321 nan 8.270 nan 0.000 0.503 212 R N 0.000 120.486 120.500 -0.023 0.000 2.786 212 R HA 0.000 4.340 4.340 0.001 0.000 0.208 212 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 212 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535