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 1n32_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 2.984 124.199 121.223 -0.014 0.000 2.456 2 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 2 L C 1.385 178.246 176.870 -0.014 0.000 1.189 2 L CA 0.319 55.148 54.840 -0.018 0.000 0.846 2 L CB 1.251 43.293 42.059 -0.027 0.000 1.111 2 L HN 0.929 nan 8.230 nan 0.000 0.475 3 T N -0.343 114.202 114.554 -0.015 0.000 2.901 3 T HA -0.059 4.291 4.350 -0.000 0.000 0.252 3 T C 0.312 175.006 174.700 -0.010 0.000 1.035 3 T CA 0.730 62.823 62.100 -0.011 0.000 1.142 3 T CB 0.132 68.992 68.868 -0.013 0.000 0.869 3 T HN 0.627 nan 8.240 nan 0.000 0.442 4 D N 0.418 120.808 120.400 -0.017 0.000 2.330 4 D HA 0.396 5.036 4.640 -0.000 0.000 0.249 4 D C -2.237 174.045 176.300 -0.030 0.000 1.306 4 D CA -2.106 51.885 54.000 -0.015 0.000 0.956 4 D CB 1.670 42.458 40.800 -0.019 0.000 1.261 4 D HN 0.025 nan 8.370 nan 0.000 0.544 5 P HA -0.121 nan 4.420 nan 0.000 0.217 5 P C 1.544 178.791 177.300 -0.088 0.000 1.148 5 P CA 0.584 63.652 63.100 -0.052 0.000 0.828 5 P CB 0.337 32.016 31.700 -0.036 0.000 0.783 6 I N -0.637 119.877 120.570 -0.093 0.000 2.286 6 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 6 I C 2.205 178.242 176.117 -0.134 0.000 1.104 6 I CA 1.388 62.588 61.300 -0.167 0.000 1.397 6 I CB -1.897 35.992 38.000 -0.186 0.000 1.072 6 I HN -0.086 nan 8.210 nan 0.000 0.417 7 A N 0.527 123.292 122.820 -0.092 0.000 1.969 7 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 7 A C 2.083 179.614 177.584 -0.088 0.000 1.169 7 A CA 1.992 53.978 52.037 -0.086 0.000 0.635 7 A CB -0.705 18.258 19.000 -0.063 0.000 0.810 7 A HN 0.407 nan 8.150 nan 0.000 0.445 8 D N -0.641 119.710 120.400 -0.080 0.000 2.078 8 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 8 D C 1.976 178.223 176.300 -0.088 0.000 0.990 8 D CA 1.873 55.828 54.000 -0.074 0.000 0.827 8 D CB -0.268 40.494 40.800 -0.064 0.000 0.975 8 D HN 0.402 nan 8.370 nan 0.000 0.451 9 M N -0.222 119.313 119.600 -0.109 0.000 2.082 9 M HA -0.185 4.295 4.480 -0.000 0.000 0.258 9 M C 2.048 178.272 176.300 -0.128 0.000 1.069 9 M CA 1.390 56.617 55.300 -0.123 0.000 1.102 9 M CB -0.154 32.349 32.600 -0.161 0.000 1.336 9 M HN 0.130 nan 8.290 nan 0.000 0.404 10 L N -0.691 120.449 121.223 -0.138 0.000 2.043 10 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 10 L C 2.338 179.127 176.870 -0.134 0.000 1.075 10 L CA 1.930 56.684 54.840 -0.143 0.000 0.752 10 L CB -1.267 40.708 42.059 -0.141 0.000 0.891 10 L HN 0.407 nan 8.230 nan 0.000 0.432 11 T N -1.003 113.482 114.554 -0.116 0.000 2.770 11 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 11 T C 1.999 176.642 174.700 -0.095 0.000 1.039 11 T CA 0.806 62.842 62.100 -0.107 0.000 1.142 11 T CB -0.108 68.707 68.868 -0.089 0.000 0.868 11 T HN 0.263 nan 8.240 nan 0.000 0.435 12 R N 0.554 121.006 120.500 -0.081 0.000 2.113 12 R HA -0.100 4.240 4.340 -0.000 0.000 0.244 12 R C 2.400 178.655 176.300 -0.075 0.000 1.142 12 R CA 1.521 57.581 56.100 -0.065 0.000 0.953 12 R CB -0.722 29.546 30.300 -0.053 0.000 0.860 12 R HN 0.420 nan 8.270 nan 0.000 0.438 13 I N 0.040 120.554 120.570 -0.093 0.000 2.142 13 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 13 I C 2.857 178.904 176.117 -0.117 0.000 1.078 13 I CA 1.215 62.454 61.300 -0.102 0.000 1.343 13 I CB -0.410 37.517 38.000 -0.121 0.000 1.046 13 I HN 0.195 nan 8.210 nan 0.000 0.405 14 R N 1.213 121.632 120.500 -0.136 0.000 2.122 14 R HA -0.241 4.099 4.340 -0.000 0.000 0.236 14 R C 2.251 178.473 176.300 -0.129 0.000 1.129 14 R CA 2.393 58.400 56.100 -0.154 0.000 0.925 14 R CB -0.287 29.913 30.300 -0.167 0.000 0.850 14 R HN 0.355 nan 8.270 nan 0.000 0.431 15 N N 0.456 119.093 118.700 -0.105 0.000 2.007 15 N HA -0.220 4.520 4.740 -0.000 0.000 0.197 15 N C 1.727 177.192 175.510 -0.076 0.000 1.050 15 N CA 1.927 54.926 53.050 -0.085 0.000 0.856 15 N CB -0.870 37.578 38.487 -0.065 0.000 1.050 15 N HN 0.400 nan 8.380 nan 0.000 0.423 16 A N 0.354 123.140 122.820 -0.057 0.000 1.958 16 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 16 A C 2.343 179.919 177.584 -0.012 0.000 1.178 16 A CA 2.812 54.833 52.037 -0.027 0.000 0.642 16 A CB -1.317 17.675 19.000 -0.013 0.000 0.816 16 A HN 0.635 nan 8.150 nan 0.000 0.453 17 T N -3.378 111.149 114.554 -0.046 0.000 2.904 17 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 17 T C 1.835 176.386 174.700 -0.248 0.000 1.059 17 T CA 1.175 63.264 62.100 -0.018 0.000 1.137 17 T CB -0.230 68.564 68.868 -0.123 0.000 0.879 17 T HN 0.308 nan 8.240 nan 0.000 0.467 18 R N 1.503 121.862 120.500 -0.235 0.000 2.241 18 R HA 0.082 4.422 4.340 -0.000 0.000 0.224 18 R C 2.133 178.267 176.300 -0.276 0.000 1.101 18 R CA 0.931 56.861 56.100 -0.283 0.000 0.995 18 R CB -0.749 29.463 30.300 -0.147 0.000 0.870 18 R HN 0.630 nan 8.270 nan 0.000 0.463 19 V N -4.507 115.302 119.914 -0.175 0.000 3.319 19 V HA 0.235 4.355 4.120 -0.000 0.000 0.317 19 V C -0.440 175.700 176.094 0.076 0.000 1.411 19 V CA -0.717 61.581 62.300 -0.004 0.000 1.112 19 V CB -0.932 30.898 31.823 0.012 0.000 1.031 19 V HN 0.361 nan 8.190 nan 0.000 0.448 20 Y N -0.445 119.824 120.300 -0.052 0.000 3.491 20 Y HA -0.223 4.327 4.550 -0.000 0.000 0.215 20 Y C 1.123 176.905 175.900 -0.197 0.000 1.219 20 Y CA 0.722 58.634 58.100 -0.312 0.000 1.485 20 Y CB -1.955 36.216 38.460 -0.481 0.000 1.450 20 Y HN 0.401 nan 8.280 nan 0.000 0.603 21 K N 0.657 121.113 120.400 0.094 0.000 2.397 21 K HA -0.047 4.273 4.320 -0.000 0.000 0.265 21 K C 1.392 178.096 176.600 0.174 0.000 0.982 21 K CA 0.234 56.580 56.287 0.099 0.000 0.931 21 K CB 0.784 33.328 32.500 0.073 0.000 0.943 21 K HN 0.336 nan 8.250 nan 0.000 0.501 22 E N 1.085 121.366 120.200 0.135 0.000 2.016 22 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 22 E C 0.826 177.550 176.600 0.207 0.000 0.985 22 E CA 1.308 57.824 56.400 0.192 0.000 0.802 22 E CB 0.184 29.977 29.700 0.154 0.000 0.762 22 E HN 0.626 nan 8.360 nan 0.000 0.448 23 S N -2.371 113.383 115.700 0.089 0.000 2.921 23 S HA 0.695 5.165 4.470 -0.000 0.000 0.315 23 S C -0.537 174.026 174.600 -0.062 0.000 1.087 23 S CA -0.007 58.152 58.200 -0.069 0.000 0.877 23 S CB 1.579 64.584 63.200 -0.325 0.000 1.340 23 S HN 0.145 nan 8.310 nan 0.000 0.622 24 T N 0.552 115.032 114.554 -0.124 0.000 3.559 24 T HA 0.370 4.720 4.350 -0.000 0.000 0.391 24 T C -2.571 172.089 174.700 -0.067 0.000 1.522 24 T CA -0.557 61.501 62.100 -0.070 0.000 1.159 24 T CB 0.873 69.716 68.868 -0.042 0.000 1.384 24 T HN 0.613 nan 8.240 nan 0.000 0.475 25 D N 2.004 122.389 120.400 -0.023 0.000 2.253 25 D HA 0.605 5.245 4.640 -0.000 0.000 0.249 25 D C -0.033 176.350 176.300 0.137 0.000 1.049 25 D CA -0.059 53.979 54.000 0.063 0.000 0.929 25 D CB 1.845 42.676 40.800 0.053 0.000 1.176 25 D HN 0.633 nan 8.370 nan 0.000 0.437 26 V N -0.217 119.803 119.914 0.175 0.000 2.851 26 V HA 0.533 4.653 4.120 -0.000 0.000 0.307 26 V C -2.984 173.039 176.094 -0.118 0.000 1.129 26 V CA -2.416 59.914 62.300 0.050 0.000 0.932 26 V CB 2.462 34.254 31.823 -0.051 0.000 1.024 26 V HN 0.273 nan 8.190 nan 0.000 0.426 27 P HA 0.258 nan 4.420 nan 0.000 0.262 27 P C -0.202 176.873 177.300 -0.375 0.000 1.182 27 P CA 0.645 63.308 63.100 -0.727 0.000 0.761 27 P CB 0.484 31.901 31.700 -0.471 0.000 0.795 28 A N 3.299 125.919 122.820 -0.333 0.000 2.371 28 A HA 0.583 4.903 4.320 -0.000 0.000 0.257 28 A C 0.209 177.727 177.584 -0.109 0.000 1.089 28 A CA 0.221 52.164 52.037 -0.156 0.000 0.794 28 A CB 0.026 18.980 19.000 -0.076 0.000 1.029 28 A HN 0.586 nan 8.150 nan 0.000 0.488 29 S N 1.489 117.148 115.700 -0.068 0.000 2.542 29 S HA 0.438 4.908 4.470 -0.000 0.000 0.276 29 S C 0.575 175.184 174.600 0.014 0.000 1.148 29 S CA -0.893 57.296 58.200 -0.018 0.000 0.886 29 S CB 1.181 64.377 63.200 -0.007 0.000 1.109 29 S HN 0.652 nan 8.310 nan 0.000 0.458 30 R N 1.056 121.588 120.500 0.054 0.000 2.143 30 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 30 R C 1.758 178.134 176.300 0.127 0.000 1.126 30 R CA 2.101 58.249 56.100 0.080 0.000 0.927 30 R CB -1.462 28.888 30.300 0.083 0.000 0.860 30 R HN 0.733 nan 8.270 nan 0.000 0.433 31 F N 2.108 122.039 119.950 -0.031 0.000 2.085 31 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 31 F C 2.088 177.854 175.800 -0.058 0.000 1.096 31 F CA 1.739 59.718 58.000 -0.035 0.000 1.227 31 F CB -0.421 38.562 39.000 -0.029 0.000 0.983 31 F HN 0.010 nan 8.300 nan 0.000 0.482 32 K N -0.188 120.105 120.400 -0.179 0.000 2.057 32 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 32 K C 2.085 178.521 176.600 -0.273 0.000 1.049 32 K CA 1.608 57.704 56.287 -0.318 0.000 0.931 32 K CB -0.400 31.957 32.500 -0.238 0.000 0.714 32 K HN 0.372 nan 8.250 nan 0.000 0.440 33 E N 1.130 121.215 120.200 -0.190 0.000 2.058 33 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 33 E C 1.835 178.336 176.600 -0.165 0.000 0.997 33 E CA 1.259 57.517 56.400 -0.238 0.000 0.801 33 E CB 0.177 29.845 29.700 -0.053 0.000 0.746 33 E HN 0.157 nan 8.360 nan 0.000 0.450 34 E N 0.352 120.533 120.200 -0.032 0.000 2.118 34 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 34 E C 2.184 178.778 176.600 -0.011 0.000 0.992 34 E CA 1.097 57.521 56.400 0.039 0.000 0.804 34 E CB -0.166 29.629 29.700 0.159 0.000 0.741 34 E HN 0.515 nan 8.360 nan 0.000 0.458 35 I N 0.511 121.012 120.570 -0.115 0.000 2.286 35 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 35 I C 2.503 178.554 176.117 -0.110 0.000 1.104 35 I CA 0.618 61.842 61.300 -0.128 0.000 1.397 35 I CB -0.398 37.448 38.000 -0.257 0.000 1.072 35 I HN 0.046 nan 8.210 nan 0.000 0.417 36 L N 0.639 121.735 121.223 -0.211 0.000 2.013 36 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 36 L C 2.837 179.687 176.870 -0.033 0.000 1.073 36 L CA 1.486 56.186 54.840 -0.235 0.000 0.753 36 L CB -0.725 40.910 42.059 -0.707 0.000 0.890 36 L HN 0.259 nan 8.230 nan 0.000 0.432 37 R N 0.510 121.019 120.500 0.014 0.000 2.133 37 R HA -0.228 4.112 4.340 -0.000 0.000 0.247 37 R C 2.155 178.527 176.300 0.119 0.000 1.151 37 R CA 1.778 57.973 56.100 0.159 0.000 0.971 37 R CB -0.261 30.121 30.300 0.137 0.000 0.866 37 R HN 0.401 nan 8.270 nan 0.000 0.447 38 I N 0.138 120.758 120.570 0.083 0.000 2.339 38 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 38 I C 1.994 178.194 176.117 0.139 0.000 1.096 38 I CA 0.301 61.660 61.300 0.098 0.000 1.408 38 I CB -0.237 37.816 38.000 0.089 0.000 1.092 38 I HN 0.154 nan 8.210 nan 0.000 0.423 39 L N 1.105 122.413 121.223 0.142 0.000 2.051 39 L HA -0.269 4.071 4.340 -0.000 0.000 0.214 39 L C 2.827 179.821 176.870 0.207 0.000 1.076 39 L CA 2.401 57.382 54.840 0.235 0.000 0.758 39 L CB -1.877 40.261 42.059 0.131 0.000 0.890 39 L HN 0.262 nan 8.230 nan 0.000 0.433 40 A N -0.517 122.398 122.820 0.158 0.000 1.841 40 A HA -0.233 4.087 4.320 -0.000 0.000 0.214 40 A C 2.551 180.177 177.584 0.071 0.000 1.195 40 A CA 1.661 53.780 52.037 0.136 0.000 0.611 40 A CB -0.601 18.511 19.000 0.187 0.000 0.835 40 A HN 0.343 nan 8.150 nan 0.000 0.443 41 R N -0.472 120.070 120.500 0.070 0.000 2.083 41 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 41 R C 1.625 177.912 176.300 -0.021 0.000 1.137 41 R CA 1.729 57.847 56.100 0.030 0.000 0.951 41 R CB -0.253 30.074 30.300 0.044 0.000 0.851 41 R HN 0.433 nan 8.270 nan 0.000 0.434 42 E N -0.449 119.734 120.200 -0.028 0.000 2.409 42 E HA -0.042 4.308 4.350 -0.000 0.000 0.198 42 E C 0.691 177.061 176.600 -0.384 0.000 1.024 42 E CA 0.971 57.272 56.400 -0.165 0.000 0.861 42 E CB -0.091 29.562 29.700 -0.078 0.000 0.788 42 E HN 0.635 nan 8.360 nan 0.000 0.521 43 G N 0.905 109.569 108.800 -0.226 0.000 2.326 43 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.286 43 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.286 43 G C 0.184 174.906 174.900 -0.296 0.000 1.096 43 G CA 0.178 45.151 45.100 -0.212 0.000 1.003 43 G HN 0.225 nan 8.290 nan 0.000 0.503 44 F N -0.418 119.544 119.950 0.020 0.000 2.727 44 F HA 0.401 4.928 4.527 -0.000 0.000 0.302 44 F C 1.564 177.343 175.800 -0.035 0.000 1.107 44 F CA 0.186 58.183 58.000 -0.005 0.000 1.277 44 F CB 0.461 39.459 39.000 -0.003 0.000 1.079 44 F HN 0.501 nan 8.300 nan 0.000 0.594 45 I N -3.135 117.527 120.570 0.152 0.000 2.730 45 I HA 0.408 4.578 4.170 -0.000 0.000 0.298 45 I C 0.391 176.571 176.117 0.104 0.000 1.089 45 I CA -0.912 60.452 61.300 0.106 0.000 1.041 45 I CB 2.343 40.420 38.000 0.128 0.000 1.235 45 I HN -0.220 nan 8.210 nan 0.000 0.423 46 K N 3.054 123.524 120.400 0.116 0.000 2.574 46 K HA 0.300 4.620 4.320 -0.000 0.000 0.193 46 K C 0.693 177.367 176.600 0.123 0.000 1.035 46 K CA 0.774 57.123 56.287 0.103 0.000 0.982 46 K CB -0.258 32.307 32.500 0.109 0.000 0.795 46 K HN 0.987 nan 8.250 nan 0.000 0.491 47 G N 0.323 109.238 108.800 0.192 0.000 2.362 47 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.517 47 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.517 47 G C -1.672 173.464 174.900 0.392 0.000 1.256 47 G CA -0.548 44.688 45.100 0.228 0.000 1.027 47 G HN 0.218 nan 8.290 nan 0.000 0.491 48 Y N -1.065 119.361 120.300 0.210 0.000 2.624 48 Y HA 0.826 5.376 4.550 -0.000 0.000 0.334 48 Y C -0.779 175.240 175.900 0.198 0.000 1.155 48 Y CA -0.282 57.951 58.100 0.220 0.000 1.046 48 Y CB 1.350 39.863 38.460 0.088 0.000 1.316 48 Y HN 1.232 nan 8.280 nan 0.000 0.457 49 E N 1.944 122.230 120.200 0.143 0.000 2.429 49 E HA 0.602 4.952 4.350 -0.000 0.000 0.276 49 E C -1.676 175.036 176.600 0.187 0.000 0.953 49 E CA -1.462 54.944 56.400 0.010 0.000 0.787 49 E CB 2.182 31.943 29.700 0.102 0.000 1.307 49 E HN 0.796 nan 8.360 nan 0.000 0.458 50 R N 1.135 121.716 120.500 0.136 0.000 2.221 50 R HA 0.473 4.813 4.340 -0.000 0.000 0.327 50 R C -0.513 175.861 176.300 0.122 0.000 1.033 50 R CA -0.501 55.694 56.100 0.159 0.000 0.887 50 R CB 1.532 31.913 30.300 0.135 0.000 1.057 50 R HN 0.312 nan 8.270 nan 0.000 0.455 51 V N 1.587 121.581 119.914 0.132 0.000 3.166 51 V HA 0.298 4.418 4.120 -0.000 0.000 0.317 51 V C -0.559 175.606 176.094 0.119 0.000 1.136 51 V CA -0.729 61.634 62.300 0.105 0.000 1.035 51 V CB 2.283 34.154 31.823 0.081 0.000 1.110 51 V HN 0.635 nan 8.190 nan 0.000 0.450 52 D N 0.691 121.142 120.400 0.085 0.000 2.404 52 D HA 0.424 5.064 4.640 -0.000 0.000 0.267 52 D C -0.741 175.583 176.300 0.041 0.000 1.194 52 D CA -0.008 54.047 54.000 0.092 0.000 0.910 52 D CB 1.346 42.187 40.800 0.068 0.000 1.090 52 D HN 0.217 nan 8.370 nan 0.000 0.511 53 V N 2.383 122.299 119.914 0.003 0.000 2.488 53 V HA 0.094 4.214 4.120 -0.000 0.000 0.277 53 V C 0.980 177.021 176.094 -0.089 0.000 1.046 53 V CA -0.396 61.806 62.300 -0.163 0.000 0.986 53 V CB 1.192 32.663 31.823 -0.586 0.000 0.989 53 V HN 0.652 nan 8.190 nan 0.000 0.475 54 D N 3.906 124.266 120.400 -0.068 0.000 2.782 54 D HA -0.222 4.418 4.640 -0.000 0.000 0.231 54 D C 1.209 177.518 176.300 0.016 0.000 1.163 54 D CA 2.037 56.021 54.000 -0.028 0.000 0.680 54 D CB -1.061 39.714 40.800 -0.041 0.000 1.062 54 D HN 1.362 nan 8.370 nan 0.000 0.425 55 G N -1.493 107.325 108.800 0.031 0.000 2.213 55 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.236 55 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.236 55 G C 0.279 175.227 174.900 0.079 0.000 0.991 55 G CA 0.415 45.544 45.100 0.048 0.000 0.629 55 G HN 0.516 nan 8.290 nan 0.000 0.517 56 K N 1.359 121.840 120.400 0.135 0.000 2.259 56 K HA 0.623 4.943 4.320 -0.000 0.000 0.249 56 K C -2.498 174.271 176.600 0.282 0.000 0.942 56 K CA -2.280 54.120 56.287 0.188 0.000 0.816 56 K CB 2.250 34.886 32.500 0.227 0.000 1.155 56 K HN 0.014 nan 8.250 nan 0.000 0.428 57 P HA 0.028 nan 4.420 nan 0.000 0.269 57 P C -1.124 176.203 177.300 0.046 0.000 1.252 57 P CA 0.217 63.389 63.100 0.121 0.000 0.780 57 P CB 0.216 31.939 31.700 0.039 0.000 0.829 58 Y N 2.552 122.862 120.300 0.016 0.000 2.730 58 Y HA 0.576 5.126 4.550 -0.000 0.000 0.325 58 Y C 0.513 176.427 175.900 0.023 0.000 1.132 58 Y CA -1.095 57.009 58.100 0.006 0.000 1.206 58 Y CB 1.391 39.848 38.460 -0.006 0.000 1.390 58 Y HN 0.118 nan 8.280 nan 0.000 0.555 59 L N 2.335 123.658 121.223 0.166 0.000 2.457 59 L HA 0.450 4.790 4.340 -0.000 0.000 0.266 59 L C -0.704 176.222 176.870 0.094 0.000 0.979 59 L CA -0.781 54.140 54.840 0.134 0.000 0.857 59 L CB 1.119 43.198 42.059 0.034 0.000 1.213 59 L HN 0.361 nan 8.230 nan 0.000 0.418 60 R N 2.199 122.742 120.500 0.072 0.000 2.449 60 R HA 0.261 4.601 4.340 -0.000 0.000 0.296 60 R C -0.663 175.550 176.300 -0.144 0.000 1.047 60 R CA -0.203 55.815 56.100 -0.137 0.000 1.018 60 R CB 1.127 31.241 30.300 -0.310 0.000 0.962 60 R HN 0.248 nan 8.270 nan 0.000 0.428 61 V N 6.327 126.123 119.914 -0.198 0.000 2.313 61 V HA 0.180 4.300 4.120 -0.000 0.000 0.278 61 V C -0.579 175.413 176.094 -0.170 0.000 1.017 61 V CA -0.755 61.497 62.300 -0.080 0.000 0.823 61 V CB 0.650 32.444 31.823 -0.048 0.000 1.010 61 V HN 0.518 nan 8.190 nan 0.000 0.443 62 Y N 5.261 125.624 120.300 0.104 0.000 2.436 62 Y HA 0.359 4.909 4.550 -0.000 0.000 0.343 62 Y C 0.369 176.305 175.900 0.061 0.000 1.008 62 Y CA -0.588 57.562 58.100 0.084 0.000 1.241 62 Y CB 0.493 38.999 38.460 0.076 0.000 1.153 62 Y HN 0.347 nan 8.280 nan 0.000 0.521 63 L N 3.559 124.878 121.223 0.159 0.000 2.439 63 L HA 0.449 4.789 4.340 -0.000 0.000 0.259 63 L C 0.022 176.876 176.870 -0.025 0.000 1.129 63 L CA -0.920 53.920 54.840 0.001 0.000 0.803 63 L CB 0.943 42.946 42.059 -0.093 0.000 1.161 63 L HN 0.564 nan 8.230 nan 0.000 0.462 64 K N 0.455 120.677 120.400 -0.296 0.000 2.422 64 K HA 0.601 4.921 4.320 -0.000 0.000 0.251 64 K C -1.738 174.571 176.600 -0.484 0.000 0.933 64 K CA -0.474 55.707 56.287 -0.177 0.000 0.798 64 K CB 1.796 34.274 32.500 -0.037 0.000 1.238 64 K HN 0.350 nan 8.250 nan 0.000 0.428 65 Y N -0.123 120.235 120.300 0.097 0.000 2.669 65 Y HA 0.486 5.036 4.550 -0.000 0.000 0.335 65 Y C 0.848 176.799 175.900 0.084 0.000 1.116 65 Y CA -0.759 57.405 58.100 0.106 0.000 1.081 65 Y CB 1.320 39.896 38.460 0.193 0.000 1.297 65 Y HN 0.736 nan 8.280 nan 0.000 0.484 66 G N 0.431 109.378 108.800 0.245 0.000 2.546 66 G HA2 0.511 4.471 3.960 -0.000 0.000 0.239 66 G HA3 0.511 4.471 3.960 -0.000 0.000 0.239 66 G C -2.543 172.434 174.900 0.129 0.000 1.476 66 G CA -1.076 44.115 45.100 0.151 0.000 1.064 66 G HN 0.426 nan 8.290 nan 0.000 0.561 67 P HA 0.373 nan 4.420 nan 0.000 0.287 67 P C -0.738 176.572 177.300 0.017 0.000 1.290 67 P CA -0.928 62.200 63.100 0.047 0.000 0.889 67 P CB 1.790 33.513 31.700 0.038 0.000 1.190 68 R N 0.929 121.420 120.500 -0.014 0.000 2.638 68 R HA 0.059 4.399 4.340 -0.000 0.000 0.268 68 R C 0.531 176.820 176.300 -0.019 0.000 1.006 68 R CA 0.534 56.608 56.100 -0.043 0.000 1.088 68 R CB 0.278 30.548 30.300 -0.049 0.000 0.950 68 R HN 0.434 nan 8.270 nan 0.000 0.419 69 R N 2.120 122.606 120.500 -0.024 0.000 2.782 69 R HA 0.236 4.576 4.340 -0.000 0.000 0.258 69 R C -0.070 176.226 176.300 -0.007 0.000 1.055 69 R CA -1.067 55.031 56.100 -0.003 0.000 1.065 69 R CB 0.826 31.132 30.300 0.011 0.000 1.172 69 R HN 0.552 nan 8.270 nan 0.000 0.510 70 Q N 0.216 120.018 119.800 0.003 0.000 2.544 70 Q HA 0.182 4.522 4.340 -0.000 0.000 0.194 70 Q C 0.867 176.867 176.000 0.000 0.000 1.104 70 Q CA 0.585 56.388 55.803 0.001 0.000 1.131 70 Q CB 0.318 29.060 28.738 0.006 0.000 1.210 70 Q HN 0.831 nan 8.270 nan 0.000 0.639 71 G N 1.225 110.025 108.800 0.000 0.000 2.581 71 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.289 71 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.289 71 G C -2.080 172.817 174.900 -0.003 0.000 1.303 71 G CA -0.114 44.987 45.100 0.001 0.000 0.931 71 G HN 0.573 nan 8.290 nan 0.000 0.555 72 P HA 0.378 nan 4.420 nan 0.000 0.276 72 P C -0.210 177.087 177.300 -0.004 0.000 1.244 72 P CA 0.720 63.818 63.100 -0.004 0.000 0.801 72 P CB 0.820 32.520 31.700 0.000 0.000 1.006 73 D N 1.223 121.616 120.400 -0.011 0.000 3.357 73 D HA -0.104 4.536 4.640 -0.000 0.000 0.238 73 D C -1.477 174.807 176.300 -0.026 0.000 1.126 73 D CA 0.094 54.086 54.000 -0.015 0.000 0.984 73 D CB -0.679 40.125 40.800 0.007 0.000 0.925 73 D HN 0.307 nan 8.370 nan 0.000 0.414 74 P HA -0.028 nan 4.420 nan 0.000 0.253 74 P C 0.262 177.494 177.300 -0.113 0.000 1.260 74 P CA -0.013 63.049 63.100 -0.064 0.000 0.800 74 P CB 0.179 31.839 31.700 -0.067 0.000 1.162 75 R N 1.459 121.870 120.500 -0.148 0.000 2.538 75 R HA 0.138 4.478 4.340 -0.000 0.000 0.282 75 R C -2.019 174.195 176.300 -0.143 0.000 1.009 75 R CA -1.337 54.580 56.100 -0.305 0.000 1.063 75 R CB -0.634 29.478 30.300 -0.312 0.000 0.945 75 R HN 0.166 nan 8.270 nan 0.000 0.414 76 P HA -0.121 nan 4.420 nan 0.000 0.270 76 P C -0.515 176.903 177.300 0.195 0.000 1.227 76 P CA -0.037 63.092 63.100 0.048 0.000 0.788 76 P CB 0.495 32.252 31.700 0.094 0.000 0.926 77 E N 1.126 121.422 120.200 0.161 0.000 2.374 77 E HA 0.043 4.393 4.350 -0.000 0.000 0.260 77 E C -0.440 176.225 176.600 0.109 0.000 1.101 77 E CA -0.568 55.909 56.400 0.129 0.000 0.907 77 E CB 0.393 30.162 29.700 0.115 0.000 1.014 77 E HN 0.276 nan 8.360 nan 0.000 0.427 78 Q N 1.899 121.643 119.800 -0.093 0.000 2.259 78 Q HA 0.120 4.460 4.340 -0.000 0.000 0.249 78 Q C 0.805 176.553 176.000 -0.420 0.000 0.914 78 Q CA -0.241 55.441 55.803 -0.201 0.000 0.904 78 Q CB 1.978 30.553 28.738 -0.273 0.000 1.213 78 Q HN 0.559 nan 8.270 nan 0.000 0.428 79 V N 2.000 121.807 119.914 -0.178 0.000 2.407 79 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 79 V C 1.195 177.377 176.094 0.146 0.000 1.041 79 V CA 1.222 63.532 62.300 0.018 0.000 1.040 79 V CB 0.051 31.901 31.823 0.045 0.000 0.671 79 V HN 0.620 nan 8.190 nan 0.000 0.455 80 I N 0.662 121.222 120.570 -0.017 0.000 2.257 80 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 80 I C 1.117 177.164 176.117 -0.117 0.000 1.137 80 I CA -0.174 61.094 61.300 -0.052 0.000 1.255 80 I CB 0.321 38.210 38.000 -0.185 0.000 1.485 80 I HN 0.337 nan 8.210 nan 0.000 0.534 81 H N 1.981 121.001 119.070 -0.083 0.000 2.457 81 H HA -0.002 4.554 4.556 -0.000 0.000 0.294 81 H C 0.443 175.543 175.328 -0.381 0.000 1.064 81 H CA 0.914 56.881 56.048 -0.136 0.000 1.330 81 H CB -0.168 29.609 29.762 0.024 0.000 1.395 81 H HN 0.577 nan 8.280 nan 0.000 0.541 82 H N -1.185 117.529 119.070 -0.594 0.000 2.954 82 H HA 0.471 5.027 4.556 -0.000 0.000 0.361 82 H C -1.628 173.294 175.328 -0.677 0.000 1.122 82 H CA -1.014 54.500 56.048 -0.890 0.000 1.217 82 H CB 1.713 30.249 29.762 -2.043 0.000 1.776 82 H HN 0.121 nan 8.280 nan 0.000 0.533 83 I N 5.227 125.589 120.570 -0.347 0.000 2.608 83 I HA 0.328 4.498 4.170 -0.000 0.000 0.280 83 I C -1.718 174.262 176.117 -0.228 0.000 1.186 83 I CA -0.308 60.863 61.300 -0.214 0.000 1.081 83 I CB 0.568 38.408 38.000 -0.266 0.000 1.272 83 I HN 0.573 nan 8.210 nan 0.000 0.460 84 R N 5.573 126.021 120.500 -0.086 0.000 2.514 84 R HA 0.517 4.857 4.340 -0.000 0.000 0.301 84 R C -0.481 175.792 176.300 -0.045 0.000 0.962 84 R CA -0.997 55.052 56.100 -0.085 0.000 0.882 84 R CB 2.149 32.473 30.300 0.040 0.000 1.143 84 R HN 0.508 nan 8.270 nan 0.000 0.452 85 R N 3.611 124.071 120.500 -0.067 0.000 2.390 85 R HA 0.210 4.550 4.340 -0.000 0.000 0.291 85 R C 0.496 176.777 176.300 -0.032 0.000 1.070 85 R CA 0.257 56.324 56.100 -0.054 0.000 1.014 85 R CB 0.668 30.929 30.300 -0.065 0.000 1.007 85 R HN 0.691 nan 8.270 nan 0.000 0.466 86 I N 0.272 120.827 120.570 -0.025 0.000 4.300 86 I HA -0.002 4.168 4.170 -0.000 0.000 0.234 86 I C 0.822 176.912 176.117 -0.044 0.000 1.037 86 I CA -0.050 61.236 61.300 -0.022 0.000 1.620 86 I CB -0.444 37.549 38.000 -0.011 0.000 1.514 86 I HN 0.487 nan 8.210 nan 0.000 0.462 87 S N 1.491 117.153 115.700 -0.062 0.000 2.563 87 S HA 0.121 4.591 4.470 -0.000 0.000 0.284 87 S C -0.545 174.015 174.600 -0.066 0.000 1.331 87 S CA 0.290 58.427 58.200 -0.105 0.000 1.047 87 S CB -0.008 63.100 63.200 -0.153 0.000 0.859 87 S HN 0.204 nan 8.310 nan 0.000 0.514 88 K N 3.136 123.496 120.400 -0.067 0.000 2.551 88 K HA 0.430 4.750 4.320 -0.000 0.000 0.269 88 K C -2.982 173.600 176.600 -0.031 0.000 0.949 88 K CA -2.095 54.169 56.287 -0.038 0.000 0.849 88 K CB 1.731 34.211 32.500 -0.034 0.000 1.411 88 K HN 0.365 nan 8.250 nan 0.000 0.432 89 P HA -0.053 nan 4.420 nan 0.000 0.264 89 P C 0.210 177.504 177.300 -0.009 0.000 1.193 89 P CA 0.810 63.907 63.100 -0.004 0.000 0.763 89 P CB 0.310 32.011 31.700 0.002 0.000 0.810 90 G N 2.956 111.753 108.800 -0.004 0.000 2.368 90 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.290 90 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.290 90 G C 0.151 175.044 174.900 -0.013 0.000 1.098 90 G CA -0.142 44.955 45.100 -0.005 0.000 1.073 90 G HN 0.770 nan 8.290 nan 0.000 0.511 91 R N -1.589 118.899 120.500 -0.019 0.000 2.148 91 R HA -0.070 4.270 4.340 -0.000 0.000 0.300 91 R C 0.260 176.514 176.300 -0.077 0.000 0.998 91 R CA -0.277 55.803 56.100 -0.035 0.000 0.543 91 R CB -0.859 29.423 30.300 -0.029 0.000 1.691 91 R HN 0.526 nan 8.270 nan 0.000 0.360 92 R N -0.085 120.354 120.500 -0.102 0.000 2.594 92 R HA 0.437 4.777 4.340 -0.000 0.000 0.272 92 R C -0.042 176.017 176.300 -0.400 0.000 1.074 92 R CA 0.065 56.013 56.100 -0.253 0.000 1.105 92 R CB 0.829 31.014 30.300 -0.193 0.000 1.008 92 R HN 0.143 nan 8.270 nan 0.000 0.472 93 V N 5.061 124.635 119.914 -0.567 0.000 2.483 93 V HA 0.419 4.539 4.120 -0.000 0.000 0.297 93 V C -1.050 174.704 176.094 -0.567 0.000 1.027 93 V CA -0.709 61.333 62.300 -0.430 0.000 0.855 93 V CB 1.090 32.799 31.823 -0.190 0.000 0.995 93 V HN 0.631 nan 8.190 nan 0.000 0.424 94 Y N 3.403 123.711 120.300 0.014 0.000 2.598 94 Y HA 0.880 5.430 4.550 -0.000 0.000 0.340 94 Y C 0.100 176.008 175.900 0.012 0.000 1.038 94 Y CA -1.191 56.916 58.100 0.012 0.000 1.100 94 Y CB 2.377 40.841 38.460 0.007 0.000 1.281 94 Y HN 0.520 nan 8.280 nan 0.000 0.488 95 V N -1.601 118.422 119.914 0.182 0.000 3.120 95 V HA 0.931 5.051 4.120 -0.000 0.000 0.303 95 V C -0.363 175.780 176.094 0.081 0.000 1.238 95 V CA -1.010 61.351 62.300 0.102 0.000 1.008 95 V CB 1.283 33.145 31.823 0.065 0.000 1.064 95 V HN 0.966 nan 8.190 nan 0.000 0.434 96 G N -0.076 108.756 108.800 0.054 0.000 2.504 96 G HA2 0.477 4.437 3.960 -0.000 0.000 0.288 96 G HA3 0.477 4.437 3.960 -0.000 0.000 0.288 96 G C 0.751 175.671 174.900 0.033 0.000 1.182 96 G CA 0.015 45.138 45.100 0.037 0.000 0.894 96 G HN 1.496 nan 8.290 nan 0.000 0.521 97 V N 0.531 120.461 119.914 0.026 0.000 2.380 97 V HA -0.193 3.927 4.120 -0.000 0.000 0.251 97 V C 2.650 178.756 176.094 0.021 0.000 1.063 97 V CA 2.540 64.854 62.300 0.024 0.000 1.055 97 V CB -0.475 31.359 31.823 0.019 0.000 0.657 97 V HN 0.794 nan 8.190 nan 0.000 0.455 98 K N -0.451 119.960 120.400 0.018 0.000 2.283 98 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 98 K C 1.656 178.266 176.600 0.017 0.000 1.048 98 K CA 1.591 57.887 56.287 0.015 0.000 0.948 98 K CB -0.065 32.442 32.500 0.012 0.000 0.742 98 K HN 0.652 nan 8.250 nan 0.000 0.458 99 E N 0.517 120.730 120.200 0.022 0.000 2.481 99 E HA 0.110 4.460 4.350 -0.000 0.000 0.198 99 E C -0.210 176.406 176.600 0.026 0.000 1.027 99 E CA -0.203 56.212 56.400 0.024 0.000 0.900 99 E CB 0.322 30.040 29.700 0.030 0.000 0.993 99 E HN 0.224 nan 8.360 nan 0.000 0.482 100 I N 4.553 125.139 120.570 0.027 0.000 2.598 100 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 100 I C -1.699 174.430 176.117 0.021 0.000 1.140 100 I CA -1.566 59.751 61.300 0.029 0.000 1.420 100 I CB -0.154 37.864 38.000 0.031 0.000 1.387 100 I HN -0.121 nan 8.210 nan 0.000 0.553 101 P HA 0.259 nan 4.420 nan 0.000 0.276 101 P C -1.013 176.292 177.300 0.008 0.000 1.252 101 P CA -0.634 62.473 63.100 0.011 0.000 0.802 101 P CB 0.769 32.477 31.700 0.013 0.000 1.035 102 R N 0.497 120.994 120.500 -0.006 0.000 2.310 102 R HA 0.363 4.703 4.340 -0.000 0.000 0.316 102 R C -0.659 175.618 176.300 -0.037 0.000 1.004 102 R CA -0.872 55.219 56.100 -0.014 0.000 0.900 102 R CB 1.075 31.362 30.300 -0.021 0.000 1.152 102 R HN 0.227 nan 8.270 nan 0.000 0.513 103 V N 5.316 125.214 119.914 -0.027 0.000 2.409 103 V HA 0.007 4.127 4.120 -0.000 0.000 0.270 103 V C 0.673 176.669 176.094 -0.164 0.000 1.019 103 V CA -0.172 62.089 62.300 -0.066 0.000 1.066 103 V CB -0.462 31.374 31.823 0.023 0.000 1.021 103 V HN 0.765 nan 8.190 nan 0.000 0.476 104 R N 4.408 124.745 120.500 -0.271 0.000 3.076 104 R HA -0.151 4.189 4.340 -0.000 0.000 0.261 104 R C 0.577 176.756 176.300 -0.202 0.000 0.930 104 R CA 0.006 55.898 56.100 -0.347 0.000 0.649 104 R CB -1.157 28.817 30.300 -0.543 0.000 1.350 104 R HN 0.829 nan 8.270 nan 0.000 0.453 105 R N -0.593 119.820 120.500 -0.144 0.000 3.314 105 R HA -0.285 4.055 4.340 -0.000 0.000 0.243 105 R C 1.436 177.691 176.300 -0.074 0.000 0.954 105 R CA 1.941 57.984 56.100 -0.095 0.000 0.645 105 R CB -2.259 27.987 30.300 -0.091 0.000 1.022 105 R HN 1.121 nan 8.270 nan 0.000 0.468 106 G N -1.392 107.369 108.800 -0.064 0.000 2.268 106 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.240 106 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.240 106 G C 0.902 175.789 174.900 -0.022 0.000 1.010 106 G CA 0.200 45.280 45.100 -0.032 0.000 0.618 106 G HN 0.382 nan 8.290 nan 0.000 0.516 107 L N 1.107 122.297 121.223 -0.054 0.000 2.549 107 L HA 0.293 4.633 4.340 -0.000 0.000 0.230 107 L C 1.818 178.714 176.870 0.044 0.000 1.162 107 L CA 1.020 55.842 54.840 -0.030 0.000 0.834 107 L CB -0.587 41.420 42.059 -0.086 0.000 0.947 107 L HN 0.535 nan 8.230 nan 0.000 0.452 108 G N -0.243 108.585 108.800 0.047 0.000 3.211 108 G HA2 0.710 4.670 3.960 -0.000 0.000 0.262 108 G HA3 0.710 4.670 3.960 -0.000 0.000 0.262 108 G C -1.005 174.006 174.900 0.186 0.000 1.352 108 G CA -0.456 44.761 45.100 0.196 0.000 1.004 108 G HN 0.043 nan 8.290 nan 0.000 0.559 109 I N -3.801 116.904 120.570 0.224 0.000 3.191 109 I HA 0.891 5.061 4.170 -0.000 0.000 0.313 109 I C -0.892 175.295 176.117 0.117 0.000 1.193 109 I CA -1.564 59.836 61.300 0.167 0.000 0.968 109 I CB 2.319 40.459 38.000 0.232 0.000 1.262 109 I HN 0.843 nan 8.210 nan 0.000 0.456 110 A N 4.070 126.943 122.820 0.089 0.000 2.359 110 A HA 0.786 5.106 4.320 -0.000 0.000 0.303 110 A C -1.002 176.620 177.584 0.065 0.000 1.066 110 A CA -0.523 51.553 52.037 0.065 0.000 0.730 110 A CB 1.157 20.189 19.000 0.054 0.000 1.211 110 A HN 0.661 nan 8.150 nan 0.000 0.439 111 I N 4.222 124.824 120.570 0.053 0.000 2.307 111 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 111 I C -0.401 175.756 176.117 0.068 0.000 1.021 111 I CA -0.304 61.032 61.300 0.059 0.000 1.224 111 I CB 0.864 38.887 38.000 0.039 0.000 1.376 111 I HN 0.596 nan 8.210 nan 0.000 0.470 112 L N 3.030 124.302 121.223 0.081 0.000 2.333 112 L HA 0.695 5.035 4.340 -0.000 0.000 0.269 112 L C -0.106 176.834 176.870 0.117 0.000 1.010 112 L CA -0.678 54.217 54.840 0.093 0.000 0.818 112 L CB 1.798 43.904 42.059 0.078 0.000 1.306 112 L HN 0.393 nan 8.230 nan 0.000 0.430 113 S N 0.924 116.704 115.700 0.133 0.000 2.429 113 S HA 0.649 5.119 4.470 -0.000 0.000 0.302 113 S C -0.139 174.503 174.600 0.070 0.000 1.115 113 S CA -0.154 58.115 58.200 0.114 0.000 1.095 113 S CB 0.599 63.853 63.200 0.089 0.000 0.987 113 S HN 0.909 nan 8.310 nan 0.000 0.474 114 T N 0.954 115.537 114.554 0.048 0.000 2.926 114 T HA 0.454 4.804 4.350 -0.000 0.000 0.289 114 T C 1.255 175.959 174.700 0.006 0.000 1.054 114 T CA -0.124 61.995 62.100 0.031 0.000 1.015 114 T CB 1.064 69.953 68.868 0.036 0.000 1.167 114 T HN 0.618 nan 8.240 nan 0.000 0.526 115 S N -0.330 115.368 115.700 -0.004 0.000 2.507 115 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 115 S C 1.241 175.838 174.600 -0.005 0.000 0.988 115 S CA 0.280 58.471 58.200 -0.014 0.000 0.944 115 S CB -0.567 62.620 63.200 -0.020 0.000 0.762 115 S HN 0.729 nan 8.310 nan 0.000 0.526 116 K N 1.319 121.722 120.400 0.006 0.000 2.387 116 K HA 0.378 4.698 4.320 -0.000 0.000 0.198 116 K C 0.837 177.449 176.600 0.020 0.000 1.022 116 K CA 0.275 56.569 56.287 0.012 0.000 1.128 116 K CB 0.216 32.725 32.500 0.015 0.000 0.853 116 K HN 0.549 nan 8.250 nan 0.000 0.523 117 G N 0.412 109.224 108.800 0.019 0.000 2.592 117 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.684 117 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.684 117 G C -0.747 174.187 174.900 0.056 0.000 1.291 117 G CA -1.039 44.080 45.100 0.033 0.000 0.891 117 G HN -0.071 nan 8.290 nan 0.000 0.544 118 V N 1.419 121.385 119.914 0.087 0.000 2.421 118 V HA 0.466 4.586 4.120 -0.000 0.000 0.271 118 V C 0.943 177.093 176.094 0.094 0.000 1.031 118 V CA 0.474 62.848 62.300 0.123 0.000 1.032 118 V CB -0.190 31.745 31.823 0.187 0.000 1.009 118 V HN 0.644 nan 8.190 nan 0.000 0.477 119 L N 4.183 125.456 121.223 0.085 0.000 2.283 119 L HA 0.719 5.059 4.340 -0.000 0.000 0.259 119 L C 0.538 177.452 176.870 0.072 0.000 1.027 119 L CA -0.847 54.035 54.840 0.071 0.000 0.828 119 L CB 2.274 44.367 42.059 0.057 0.000 1.380 119 L HN 0.590 nan 8.230 nan 0.000 0.425 120 T N -4.031 110.564 114.554 0.068 0.000 2.824 120 T HA 0.115 4.465 4.350 -0.000 0.000 0.277 120 T C 0.709 175.445 174.700 0.061 0.000 0.975 120 T CA -0.301 61.843 62.100 0.073 0.000 0.966 120 T CB 0.862 69.777 68.868 0.079 0.000 1.054 120 T HN 0.748 nan 8.240 nan 0.000 0.533 121 D N -0.051 120.385 120.400 0.060 0.000 2.219 121 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 121 D C 1.850 178.174 176.300 0.039 0.000 0.970 121 D CA 0.588 54.617 54.000 0.047 0.000 0.851 121 D CB -0.113 40.713 40.800 0.043 0.000 0.943 121 D HN 0.348 nan 8.370 nan 0.000 0.488 122 R N 1.028 121.552 120.500 0.041 0.000 2.064 122 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 122 R C 2.371 178.689 176.300 0.030 0.000 1.144 122 R CA 1.097 57.216 56.100 0.031 0.000 0.932 122 R CB -0.643 29.676 30.300 0.031 0.000 0.833 122 R HN 0.426 nan 8.270 nan 0.000 0.429 123 E N 0.916 121.137 120.200 0.036 0.000 2.070 123 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 123 E C 2.072 178.691 176.600 0.033 0.000 1.004 123 E CA 1.445 57.865 56.400 0.034 0.000 0.805 123 E CB -0.247 29.478 29.700 0.041 0.000 0.744 123 E HN 0.343 nan 8.360 nan 0.000 0.451 124 A N 1.612 124.454 122.820 0.038 0.000 1.865 124 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 124 A C 2.159 179.760 177.584 0.029 0.000 1.191 124 A CA 1.850 53.908 52.037 0.036 0.000 0.623 124 A CB -0.603 18.422 19.000 0.042 0.000 0.826 124 A HN 0.081 nan 8.150 nan 0.000 0.444 125 R N -0.499 120.017 120.500 0.027 0.000 2.103 125 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 125 R C 2.359 178.670 176.300 0.018 0.000 1.142 125 R CA 2.053 58.165 56.100 0.021 0.000 0.960 125 R CB -0.230 30.081 30.300 0.019 0.000 0.858 125 R HN 0.636 nan 8.270 nan 0.000 0.439 126 K N 0.220 120.631 120.400 0.019 0.000 1.973 126 K HA -0.115 4.205 4.320 -0.000 0.000 0.212 126 K C 1.733 178.343 176.600 0.015 0.000 1.047 126 K CA 1.257 57.554 56.287 0.016 0.000 0.937 126 K CB -0.111 32.399 32.500 0.017 0.000 0.721 126 K HN 0.133 nan 8.250 nan 0.000 0.440 127 L N 0.774 122.008 121.223 0.018 0.000 2.651 127 L HA -0.089 4.251 4.340 -0.000 0.000 0.236 127 L C 1.130 178.009 176.870 0.014 0.000 1.173 127 L CA 1.618 56.467 54.840 0.016 0.000 0.843 127 L CB -1.542 40.529 42.059 0.019 0.000 0.964 127 L HN 0.763 nan 8.230 nan 0.000 0.454 128 G N 0.745 109.553 108.800 0.015 0.000 2.249 128 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.273 128 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.273 128 G C 0.294 175.203 174.900 0.014 0.000 1.036 128 G CA 0.550 45.658 45.100 0.013 0.000 0.824 128 G HN 0.390 nan 8.290 nan 0.000 0.504 129 V N -3.325 116.600 119.914 0.018 0.000 3.158 129 V HA 1.100 5.220 4.120 -0.000 0.000 0.315 129 V C 0.681 176.791 176.094 0.027 0.000 1.148 129 V CA -0.099 62.213 62.300 0.019 0.000 1.042 129 V CB 1.878 33.712 31.823 0.018 0.000 1.101 129 V HN 1.344 nan 8.190 nan 0.000 0.448 130 G N -1.758 107.060 108.800 0.030 0.000 3.022 130 G HA2 0.955 4.915 3.960 -0.000 0.000 0.284 130 G HA3 0.955 4.915 3.960 -0.000 0.000 0.284 130 G C -0.308 174.626 174.900 0.057 0.000 1.375 130 G CA -0.300 44.827 45.100 0.045 0.000 0.902 130 G HN 1.841 nan 8.290 nan 0.000 0.538 131 G N -1.439 107.416 108.800 0.092 0.000 2.360 131 G HA2 0.373 4.333 3.960 -0.000 0.000 0.276 131 G HA3 0.373 4.333 3.960 -0.000 0.000 0.276 131 G C -1.373 173.667 174.900 0.233 0.000 1.256 131 G CA -0.433 44.748 45.100 0.136 0.000 0.890 131 G HN 0.673 nan 8.290 nan 0.000 0.486 132 E N 0.622 120.991 120.200 0.282 0.000 2.104 132 E HA 0.265 4.615 4.350 -0.000 0.000 0.278 132 E C 0.139 176.776 176.600 0.062 0.000 1.127 132 E CA -0.433 56.080 56.400 0.188 0.000 0.897 132 E CB 0.417 30.226 29.700 0.181 0.000 1.043 132 E HN 0.414 nan 8.360 nan 0.000 0.410 133 L N 7.245 128.471 121.223 0.005 0.000 2.623 133 L HA 0.007 4.347 4.340 -0.000 0.000 0.281 133 L C 0.966 177.838 176.870 0.002 0.000 1.150 133 L CA -0.085 54.763 54.840 0.013 0.000 0.965 133 L CB 0.118 42.176 42.059 -0.001 0.000 1.303 133 L HN 0.829 nan 8.230 nan 0.000 0.467 134 I N 3.757 124.352 120.570 0.042 0.000 2.090 134 I HA -0.203 3.967 4.170 -0.000 0.000 0.236 134 I C 1.093 177.213 176.117 0.005 0.000 1.064 134 I CA 1.143 62.469 61.300 0.045 0.000 1.324 134 I CB -0.135 37.921 38.000 0.093 0.000 1.044 134 I HN 0.711 nan 8.210 nan 0.000 0.399 135 C N -1.824 117.478 119.300 0.003 0.000 3.336 135 C HA 0.651 5.111 4.460 -0.000 0.000 0.339 135 C C -0.589 174.406 174.990 0.010 0.000 1.468 135 C CA -0.927 58.085 59.018 -0.010 0.000 1.287 135 C CB 1.493 29.204 27.740 -0.048 0.000 1.682 135 C HN 0.387 nan 8.230 nan 0.000 0.451 136 E N 0.146 120.357 120.200 0.019 0.000 2.238 136 E HA 0.799 5.149 4.350 -0.000 0.000 0.267 136 E C -1.647 174.951 176.600 -0.002 0.000 0.887 136 E CA -0.566 55.861 56.400 0.046 0.000 0.769 136 E CB 2.159 31.918 29.700 0.098 0.000 1.187 136 E HN 0.719 nan 8.360 nan 0.000 0.416 137 V N 5.125 125.027 119.914 -0.020 0.000 2.817 137 V HA 0.552 4.672 4.120 -0.000 0.000 0.303 137 V C -0.869 175.185 176.094 -0.067 0.000 1.151 137 V CA -0.792 61.386 62.300 -0.203 0.000 0.929 137 V CB 1.242 32.814 31.823 -0.419 0.000 1.030 137 V HN 0.777 nan 8.190 nan 0.000 0.427 138 W N 0.000 121.159 121.300 -0.236 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.307 57.345 -0.064 0.000 1.226 138 W CB 0.000 29.394 29.460 -0.111 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535