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 1xru_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSAMDVRQSI HSAHAKTLDT QGLRNEFLVE KVFVADEYTX VYSHIDRIIV DATA SEQUENCE GGIXPITKTV SVGGEVGKQL GVSYFLERRE LGVINIGGAG TITVDGQCYE DATA SEQUENCE IGHRDALYVG KGAKEVVFAS IDTGTPAKFY YNCAPAHTTY PTKKVTPDEV DATA SEQUENCE SPVTLGDNLT SNRRTINKYF VPDVLETCQL SXGLTELAPG NLWNTXPCHT DATA SEQUENCE HERRXEVYFY FNXDDDACVF HXXGQPQETR HIVXHNEQAV ISPSWSIHSG DATA SEQUENCE VGTKAYTFIW GXVGENQVFD DXDHVAVKEI C VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.894 174.900 -0.010 0.000 0.946 -2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 -1 S N -0.352 115.345 115.700 -0.005 0.000 2.560 -1 S HA 0.512 4.982 4.470 -0.000 0.000 0.284 -1 S C 1.107 175.690 174.600 -0.030 0.000 1.327 -1 S CA 0.415 58.589 58.200 -0.044 0.000 1.055 -1 S CB 0.234 63.413 63.200 -0.036 0.000 0.868 -1 S HN 1.882 nan 8.310 nan 0.000 0.506 0 A N 6.213 128.998 122.820 -0.058 0.000 2.520 0 A HA 0.417 4.737 4.320 -0.000 0.000 0.245 0 A C 0.128 177.710 177.584 -0.003 0.000 1.072 0 A CA 0.131 52.149 52.037 -0.031 0.000 0.761 0 A CB -0.076 18.899 19.000 -0.041 0.000 1.004 0 A HN 0.809 nan 8.150 nan 0.000 0.499 1 M N 3.160 122.767 119.600 0.012 0.000 2.085 1 M HA 0.191 4.671 4.480 -0.000 0.000 0.309 1 M C -0.818 175.502 176.300 0.033 0.000 0.947 1 M CA -0.754 54.568 55.300 0.036 0.000 0.918 1 M CB 1.289 33.904 32.600 0.024 0.000 1.504 1 M HN 0.758 nan 8.290 nan 0.000 0.420 2 D N 3.868 124.296 120.400 0.047 0.000 2.352 2 D HA 0.284 4.924 4.640 -0.000 0.000 0.245 2 D C -0.931 175.415 176.300 0.076 0.000 1.224 2 D CA -0.061 53.965 54.000 0.044 0.000 0.879 2 D CB 0.690 41.508 40.800 0.030 0.000 1.057 2 D HN 0.290 nan 8.370 nan 0.000 0.491 3 V N 5.926 125.885 119.914 0.076 0.000 2.407 3 V HA 0.407 4.527 4.120 -0.000 0.000 0.278 3 V C 0.464 176.642 176.094 0.140 0.000 1.037 3 V CA -0.736 61.640 62.300 0.127 0.000 0.900 3 V CB 1.196 33.076 31.823 0.095 0.000 0.983 3 V HN 0.353 nan 8.190 nan 0.000 0.459 4 R N 3.865 124.471 120.500 0.176 0.000 2.445 4 R HA 0.487 4.827 4.340 -0.000 0.000 0.308 4 R C -0.222 176.226 176.300 0.247 0.000 0.961 4 R CA -0.539 55.641 56.100 0.134 0.000 0.862 4 R CB 1.527 31.865 30.300 0.063 0.000 1.144 4 R HN 0.712 nan 8.270 nan 0.000 0.447 5 Q N 0.569 120.481 119.800 0.186 0.000 2.396 5 Q HA 0.254 4.594 4.340 -0.000 0.000 0.221 5 Q C 0.013 176.122 176.000 0.182 0.000 1.025 5 Q CA -0.114 55.806 55.803 0.195 0.000 0.946 5 Q CB 0.936 29.725 28.738 0.085 0.000 1.224 5 Q HN 0.465 nan 8.270 nan 0.000 0.539 6 S N 0.421 116.237 115.700 0.194 0.000 2.632 6 S HA 0.524 4.994 4.470 -0.000 0.000 0.267 6 S C -0.287 174.453 174.600 0.232 0.000 1.276 6 S CA -0.539 57.790 58.200 0.215 0.000 0.998 6 S CB 0.532 63.857 63.200 0.208 0.000 0.953 6 S HN 0.489 nan 8.310 nan 0.000 0.547 7 I N 0.690 121.458 120.570 0.329 0.000 2.752 7 I HA 0.281 4.451 4.170 -0.000 0.000 0.295 7 I C -1.011 175.437 176.117 0.551 0.000 1.219 7 I CA -0.635 60.908 61.300 0.405 0.000 1.030 7 I CB 1.642 39.846 38.000 0.340 0.000 1.259 7 I HN 0.616 nan 8.210 nan 0.000 0.423 8 H N 4.934 124.190 119.070 0.311 0.000 2.582 8 H HA 0.196 4.752 4.556 -0.000 0.000 0.345 8 H C 0.948 176.183 175.328 -0.155 0.000 1.104 8 H CA 0.796 56.911 56.048 0.111 0.000 1.390 8 H CB 1.909 31.718 29.762 0.077 0.000 1.461 8 H HN 0.784 nan 8.280 nan 0.000 0.551 9 S N 3.340 118.605 115.700 -0.725 0.000 2.400 9 S HA -0.192 4.278 4.470 -0.000 0.000 0.232 9 S C 2.152 176.574 174.600 -0.297 0.000 1.025 9 S CA 0.867 58.359 58.200 -1.180 0.000 0.993 9 S CB -0.355 61.956 63.200 -1.483 0.000 0.808 9 S HN 0.646 nan 8.310 nan 0.000 0.478 10 A N 1.090 124.007 122.820 0.161 0.000 2.015 10 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 10 A C 2.107 179.731 177.584 0.067 0.000 1.163 10 A CA 1.474 53.536 52.037 0.042 0.000 0.646 10 A CB -1.065 17.886 19.000 -0.082 0.000 0.806 10 A HN 0.850 nan 8.150 nan 0.000 0.448 11 H N -0.966 118.107 119.070 0.004 0.000 2.355 11 H HA 0.123 4.679 4.556 -0.000 0.000 0.303 11 H C 2.298 177.677 175.328 0.086 0.000 1.061 11 H CA 0.804 56.871 56.048 0.031 0.000 1.368 11 H CB 0.042 29.846 29.762 0.069 0.000 1.412 11 H HN 0.432 nan 8.280 nan 0.000 0.523 12 A N 1.943 124.830 122.820 0.112 0.000 1.940 12 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 12 A C 2.206 179.869 177.584 0.133 0.000 1.176 12 A CA 1.893 54.027 52.037 0.162 0.000 0.631 12 A CB -0.512 18.755 19.000 0.446 0.000 0.814 12 A HN 0.698 nan 8.150 nan 0.000 0.446 13 K N -0.150 120.290 120.400 0.065 0.000 2.504 13 K HA -0.059 4.261 4.320 -0.000 0.000 0.195 13 K C 1.229 177.864 176.600 0.059 0.000 1.036 13 K CA 1.592 57.909 56.287 0.050 0.000 0.984 13 K CB -0.541 31.962 32.500 0.005 0.000 0.788 13 K HN 0.461 nan 8.250 nan 0.000 0.488 14 T N -1.362 113.243 114.554 0.085 0.000 3.060 14 T HA 0.238 4.588 4.350 -0.000 0.000 0.249 14 T C 0.577 175.327 174.700 0.083 0.000 1.079 14 T CA -0.545 61.603 62.100 0.081 0.000 1.013 14 T CB -0.140 68.787 68.868 0.099 0.000 0.975 14 T HN 0.058 nan 8.240 nan 0.000 0.518 15 L N 3.570 124.844 121.223 0.086 0.000 2.380 15 L HA 0.372 4.712 4.340 -0.000 0.000 0.273 15 L C 0.511 177.411 176.870 0.051 0.000 1.138 15 L CA -0.864 54.016 54.840 0.067 0.000 0.832 15 L CB 0.375 42.470 42.059 0.060 0.000 1.124 15 L HN 0.368 nan 8.230 nan 0.000 0.454 16 D N 0.581 121.003 120.400 0.037 0.000 2.447 16 D HA 0.092 4.732 4.640 -0.000 0.000 0.265 16 D C 1.003 177.312 176.300 0.015 0.000 1.250 16 D CA -0.566 53.447 54.000 0.022 0.000 1.046 16 D CB 0.216 41.028 40.800 0.020 0.000 1.095 16 D HN 0.435 nan 8.370 nan 0.000 0.555 17 T N -0.940 113.614 114.554 0.001 0.000 2.635 17 T HA -0.252 4.097 4.350 -0.000 0.000 0.267 17 T C 1.600 176.305 174.700 0.008 0.000 1.040 17 T CA 2.242 64.337 62.100 -0.007 0.000 1.156 17 T CB -0.369 68.496 68.868 -0.005 0.000 0.863 17 T HN 0.460 nan 8.240 nan 0.000 0.430 18 Q N 0.812 120.618 119.800 0.009 0.000 2.119 18 Q HA 0.049 4.389 4.340 -0.000 0.000 0.201 18 Q C 2.390 178.393 176.000 0.004 0.000 0.972 18 Q CA 1.834 57.641 55.803 0.007 0.000 0.847 18 Q CB -0.991 27.751 28.738 0.007 0.000 0.903 18 Q HN 0.535 nan 8.270 nan 0.000 0.433 19 G N 0.294 109.099 108.800 0.008 0.000 2.418 19 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 19 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 19 G C 1.325 176.215 174.900 -0.016 0.000 1.158 19 G CA 0.904 46.002 45.100 -0.004 0.000 0.771 19 G HN 0.391 nan 8.290 nan 0.000 0.545 20 L N -0.341 120.910 121.223 0.047 0.000 2.046 20 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 20 L C 3.192 180.136 176.870 0.123 0.000 1.077 20 L CA 0.998 55.933 54.840 0.158 0.000 0.747 20 L CB -0.303 41.868 42.059 0.186 0.000 0.896 20 L HN 0.153 nan 8.230 nan 0.000 0.432 21 R N -0.223 120.309 120.500 0.053 0.000 2.075 21 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 21 R C 2.117 178.407 176.300 -0.018 0.000 1.126 21 R CA 1.363 57.480 56.100 0.028 0.000 0.963 21 R CB -0.416 29.888 30.300 0.007 0.000 0.858 21 R HN 0.372 nan 8.270 nan 0.000 0.435 22 N N 0.593 119.266 118.700 -0.045 0.000 2.149 22 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 22 N C 1.542 176.969 175.510 -0.138 0.000 1.019 22 N CA 1.202 54.211 53.050 -0.068 0.000 0.857 22 N CB -0.064 38.390 38.487 -0.056 0.000 0.997 22 N HN 0.252 nan 8.380 nan 0.000 0.426 23 E N -0.342 119.693 120.200 -0.275 0.000 2.042 23 E HA 0.047 4.397 4.350 -0.000 0.000 0.189 23 E C 1.442 177.702 176.600 -0.566 0.000 0.974 23 E CA 0.752 56.822 56.400 -0.551 0.000 0.806 23 E CB -0.233 28.837 29.700 -1.050 0.000 0.769 23 E HN 0.385 nan 8.360 nan 0.000 0.451 24 F N -0.061 119.887 119.950 -0.004 0.000 2.717 24 F HA 0.199 4.726 4.527 -0.000 0.000 0.295 24 F C 0.922 176.704 175.800 -0.029 0.000 1.117 24 F CA -0.458 57.531 58.000 -0.018 0.000 1.361 24 F CB 0.143 39.131 39.000 -0.021 0.000 1.112 24 F HN -0.082 nan 8.300 nan 0.000 0.594 25 L N 0.755 122.039 121.223 0.101 0.000 2.307 25 L HA 0.579 4.919 4.340 -0.000 0.000 0.282 25 L C -0.520 176.358 176.870 0.013 0.000 1.051 25 L CA -0.545 54.321 54.840 0.043 0.000 0.804 25 L CB 1.297 43.363 42.059 0.012 0.000 1.197 25 L HN -0.211 nan 8.230 nan 0.000 0.431 26 V N 6.000 125.922 119.914 0.013 0.000 2.275 26 V HA 0.269 4.389 4.120 -0.000 0.000 0.272 26 V C 0.780 176.868 176.094 -0.010 0.000 1.028 26 V CA -0.319 61.983 62.300 0.004 0.000 0.810 26 V CB 0.645 32.474 31.823 0.009 0.000 1.043 26 V HN 0.902 nan 8.190 nan 0.000 0.453 27 E N 2.465 122.649 120.200 -0.026 0.000 2.208 27 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 27 E C -0.036 176.560 176.600 -0.006 0.000 0.988 27 E CA 0.682 57.052 56.400 -0.050 0.000 0.828 27 E CB 0.258 29.938 29.700 -0.033 0.000 0.763 27 E HN 0.421 nan 8.360 nan 0.000 0.478 28 K N 0.099 120.506 120.400 0.012 0.000 2.535 28 K HA 0.225 4.545 4.320 -0.000 0.000 0.253 28 K C -0.105 176.485 176.600 -0.017 0.000 0.953 28 K CA -0.134 56.173 56.287 0.033 0.000 0.863 28 K CB 2.166 34.690 32.500 0.039 0.000 1.111 28 K HN -0.187 nan 8.250 nan 0.000 0.431 29 V N 1.648 121.531 119.914 -0.052 0.000 2.908 29 V HA 0.275 4.395 4.120 -0.000 0.000 0.240 29 V C -0.130 175.755 176.094 -0.347 0.000 1.117 29 V CA 0.523 62.656 62.300 -0.279 0.000 1.133 29 V CB 0.050 31.579 31.823 -0.490 0.000 0.857 29 V HN 0.496 nan 8.190 nan 0.000 0.478 30 F N 0.557 120.564 119.950 0.094 0.000 2.411 30 F HA 0.657 5.184 4.527 -0.000 0.000 0.352 30 F C -0.256 175.581 175.800 0.062 0.000 1.123 30 F CA -1.036 57.010 58.000 0.077 0.000 1.044 30 F CB 1.398 40.453 39.000 0.092 0.000 1.135 30 F HN -0.267 nan 8.300 nan 0.000 0.461 31 V N 3.161 123.212 119.914 0.229 0.000 2.531 31 V HA 0.652 4.772 4.120 -0.000 0.000 0.301 31 V C 0.039 176.201 176.094 0.114 0.000 1.034 31 V CA -1.462 60.916 62.300 0.129 0.000 0.865 31 V CB 1.556 33.414 31.823 0.060 0.000 0.995 31 V HN 0.909 nan 8.190 nan 0.000 0.424 32 A N 3.299 126.171 122.820 0.085 0.000 2.584 32 A HA 0.240 4.560 4.320 -0.000 0.000 0.239 32 A C 0.887 178.504 177.584 0.055 0.000 1.043 32 A CA 0.537 52.613 52.037 0.065 0.000 0.756 32 A CB -0.389 18.638 19.000 0.045 0.000 0.963 32 A HN 1.065 nan 8.150 nan 0.000 0.511 33 D N 0.234 120.673 120.400 0.065 0.000 2.882 33 D HA -0.120 4.520 4.640 -0.000 0.000 0.229 33 D C 0.198 176.528 176.300 0.049 0.000 1.167 33 D CA 2.063 56.099 54.000 0.062 0.000 0.759 33 D CB -0.486 40.340 40.800 0.042 0.000 1.088 33 D HN 0.749 nan 8.370 nan 0.000 0.425 34 E N -1.046 119.187 120.200 0.055 0.000 2.458 34 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 34 E C -0.332 176.307 176.600 0.066 0.000 1.004 34 E CA -0.847 55.550 56.400 -0.005 0.000 0.823 34 E CB 1.419 31.073 29.700 -0.077 0.000 1.396 34 E HN 0.149 nan 8.360 nan 0.000 0.463 35 Y N -1.803 118.497 120.300 0.000 0.000 2.485 35 Y HA 0.723 5.272 4.550 -0.000 0.000 0.345 35 Y C 0.022 175.922 175.900 0.001 0.000 0.998 35 Y CA -0.898 57.195 58.100 -0.012 0.000 1.059 35 Y CB 1.022 39.422 38.460 -0.101 0.000 1.234 35 Y HN 0.401 nan 8.280 nan 0.000 0.461 39 Y N 3.319 123.613 120.300 -0.010 0.000 2.331 39 Y HA 0.713 5.263 4.550 -0.000 0.000 0.338 39 Y C 0.296 176.158 175.900 -0.062 0.000 0.976 39 Y CA 0.007 58.084 58.100 -0.039 0.000 1.137 39 Y CB 1.839 40.264 38.460 -0.060 0.000 1.172 39 Y HN 0.684 nan 8.280 nan 0.000 0.478 40 S N 5.064 120.620 115.700 -0.240 0.000 2.449 40 S HA 0.240 4.710 4.470 -0.000 0.000 0.310 40 S C 0.343 174.827 174.600 -0.193 0.000 1.096 40 S CA -0.631 57.511 58.200 -0.098 0.000 1.095 40 S CB 0.415 63.581 63.200 -0.056 0.000 1.007 40 S HN 0.914 nan 8.310 nan 0.000 0.474 41 H N 3.920 123.047 119.070 0.096 0.000 2.567 41 H HA 0.138 4.694 4.556 -0.000 0.000 0.276 41 H C 0.126 175.491 175.328 0.061 0.000 1.016 41 H CA 0.715 56.841 56.048 0.129 0.000 1.186 41 H CB 0.094 29.965 29.762 0.182 0.000 1.351 41 H HN 0.529 nan 8.280 nan 0.000 0.605 42 I N 2.099 122.730 120.570 0.102 0.000 2.278 42 I HA -0.067 4.103 4.170 -0.000 0.000 0.296 42 I C 0.206 176.327 176.117 0.006 0.000 1.121 42 I CA 0.262 61.605 61.300 0.073 0.000 1.267 42 I CB 0.279 38.315 38.000 0.060 0.000 1.447 42 I HN 0.135 nan 8.210 nan 0.000 0.509 43 D N 4.442 124.854 120.400 0.020 0.000 3.028 43 D HA -0.219 4.421 4.640 -0.000 0.000 0.207 43 D C 0.447 176.697 176.300 -0.083 0.000 1.100 43 D CA 0.558 54.551 54.000 -0.011 0.000 0.995 43 D CB -0.499 40.295 40.800 -0.010 0.000 1.108 43 D HN 0.716 nan 8.370 nan 0.000 0.421 44 R N -0.585 119.815 120.500 -0.167 0.000 3.516 44 R HA -0.189 4.151 4.340 -0.000 0.000 0.271 44 R C 0.590 176.619 176.300 -0.452 0.000 1.098 44 R CA 0.872 56.716 56.100 -0.427 0.000 0.732 44 R CB -2.022 28.160 30.300 -0.196 0.000 1.152 44 R HN 0.547 nan 8.270 nan 0.000 0.455 45 I N 0.843 121.216 120.570 -0.328 0.000 2.519 45 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 45 I C 0.368 176.324 176.117 -0.269 0.000 1.047 45 I CA -0.391 60.777 61.300 -0.221 0.000 1.381 45 I CB 0.622 38.553 38.000 -0.115 0.000 1.417 45 I HN 0.100 nan 8.210 nan 0.000 0.540 46 I N 7.838 128.326 120.570 -0.137 0.000 2.406 46 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 46 I C -0.637 175.443 176.117 -0.061 0.000 0.999 46 I CA -0.718 60.564 61.300 -0.031 0.000 1.124 46 I CB 1.791 39.900 38.000 0.182 0.000 1.289 46 I HN 0.359 nan 8.210 nan 0.000 0.441 47 V N 2.586 122.383 119.914 -0.194 0.000 2.962 47 V HA 1.111 5.230 4.120 -0.000 0.000 0.313 47 V C -0.285 175.364 176.094 -0.741 0.000 1.099 47 V CA -0.213 61.758 62.300 -0.549 0.000 0.971 47 V CB 1.612 33.227 31.823 -0.346 0.000 1.028 47 V HN 0.951 nan 8.190 nan 0.000 0.430 48 G N 0.718 108.700 108.800 -1.363 0.000 2.341 48 G HA2 0.734 4.694 3.960 -0.000 0.000 0.299 48 G HA3 0.734 4.694 3.960 -0.000 0.000 0.299 48 G C -0.559 173.843 174.900 -0.831 0.000 1.274 48 G CA -0.074 44.497 45.100 -0.882 0.000 0.853 48 G HN 1.713 nan 8.290 nan 0.000 0.493 49 G N -1.124 107.491 108.800 -0.308 0.000 2.660 49 G HA2 0.758 4.718 3.960 -0.000 0.000 0.294 49 G HA3 0.758 4.718 3.960 -0.000 0.000 0.294 49 G C -1.059 173.982 174.900 0.236 0.000 1.369 49 G CA -0.620 44.390 45.100 -0.151 0.000 0.912 49 G HN 0.715 nan 8.290 nan 0.000 0.479 53 I N 0.068 120.682 120.570 0.073 0.000 3.623 53 I HA 0.018 4.188 4.170 -0.000 0.000 0.253 53 I C 1.659 177.802 176.117 0.044 0.000 1.144 53 I CA 0.658 61.986 61.300 0.047 0.000 1.461 53 I CB 0.040 38.060 38.000 0.032 0.000 1.575 53 I HN 0.551 nan 8.210 nan 0.000 0.445 54 T N -0.632 113.947 114.554 0.042 0.000 3.037 54 T HA 0.206 4.556 4.350 -0.000 0.000 0.251 54 T C 0.479 175.204 174.700 0.042 0.000 1.079 54 T CA -0.140 61.982 62.100 0.036 0.000 1.067 54 T CB -0.019 68.865 68.868 0.028 0.000 0.948 54 T HN 0.308 nan 8.240 nan 0.000 0.496 55 K N 0.638 121.071 120.400 0.054 0.000 2.499 55 K HA 0.553 4.873 4.320 -0.000 0.000 0.277 55 K C -0.782 175.867 176.600 0.083 0.000 1.025 55 K CA -0.944 55.378 56.287 0.058 0.000 0.900 55 K CB 1.017 33.546 32.500 0.049 0.000 1.494 55 K HN 0.052 nan 8.250 nan 0.000 0.442 56 T N -1.460 113.143 114.554 0.082 0.000 2.849 56 T HA 0.472 4.822 4.350 -0.000 0.000 0.284 56 T C -0.063 174.711 174.700 0.124 0.000 1.004 56 T CA -0.686 61.480 62.100 0.109 0.000 1.021 56 T CB 1.057 69.973 68.868 0.080 0.000 1.013 56 T HN 0.309 nan 8.240 nan 0.000 0.527 57 V N 1.578 121.596 119.914 0.173 0.000 2.531 57 V HA 0.578 4.698 4.120 -0.000 0.000 0.301 57 V C -0.279 175.945 176.094 0.218 0.000 1.034 57 V CA -0.783 61.630 62.300 0.189 0.000 0.865 57 V CB 1.860 33.802 31.823 0.199 0.000 0.995 57 V HN 1.142 nan 8.190 nan 0.000 0.424 58 S N 2.885 118.673 115.700 0.148 0.000 2.600 58 S HA 0.868 5.338 4.470 -0.000 0.000 0.300 58 S C -0.519 174.069 174.600 -0.020 0.000 1.087 58 S CA -0.775 57.477 58.200 0.086 0.000 0.965 58 S CB 2.233 65.454 63.200 0.035 0.000 1.089 58 S HN 0.945 nan 8.310 nan 0.000 0.496 59 V N -0.895 118.967 119.914 -0.087 0.000 2.638 59 V HA 1.056 5.176 4.120 -0.000 0.000 0.306 59 V C 0.124 176.170 176.094 -0.080 0.000 1.052 59 V CA 0.002 62.143 62.300 -0.264 0.000 0.885 59 V CB 0.942 32.430 31.823 -0.558 0.000 0.999 59 V HN 1.080 nan 8.190 nan 0.000 0.424 60 G N 2.926 111.701 108.800 -0.042 0.000 3.262 60 G HA2 0.444 4.404 3.960 -0.000 0.000 0.148 60 G HA3 0.444 4.404 3.960 -0.000 0.000 0.148 60 G C 0.752 175.728 174.900 0.127 0.000 1.197 60 G CA 0.661 45.809 45.100 0.080 0.000 1.469 60 G HN 1.266 nan 8.290 nan 0.000 0.717 61 G N 0.399 109.256 108.800 0.095 0.000 2.480 61 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 61 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 61 G C 1.432 176.377 174.900 0.075 0.000 1.200 61 G CA 1.962 47.126 45.100 0.107 0.000 0.782 61 G HN 0.686 nan 8.290 nan 0.000 0.554 62 E N -0.052 120.174 120.200 0.044 0.000 2.085 62 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 62 E C 2.568 179.183 176.600 0.025 0.000 0.994 62 E CA 1.418 57.837 56.400 0.033 0.000 0.801 62 E CB -0.181 29.538 29.700 0.031 0.000 0.743 62 E HN 0.243 nan 8.360 nan 0.000 0.453 63 V N 0.857 120.768 119.914 -0.006 0.000 2.407 63 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 63 V C 2.425 178.550 176.094 0.052 0.000 1.055 63 V CA 1.795 64.068 62.300 -0.044 0.000 1.049 63 V CB -0.910 30.734 31.823 -0.297 0.000 0.662 63 V HN 0.541 nan 8.190 nan 0.000 0.455 64 G N -0.162 108.699 108.800 0.101 0.000 2.440 64 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 64 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 64 G C 1.615 176.544 174.900 0.047 0.000 1.154 64 G CA 0.917 46.078 45.100 0.102 0.000 0.767 64 G HN 0.404 nan 8.290 nan 0.000 0.552 65 K N 0.479 120.904 120.400 0.041 0.000 2.152 65 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 65 K C 2.649 179.258 176.600 0.014 0.000 1.048 65 K CA 0.992 57.293 56.287 0.023 0.000 0.933 65 K CB -0.257 32.257 32.500 0.023 0.000 0.721 65 K HN 0.413 nan 8.250 nan 0.000 0.447 66 Q N -0.400 119.411 119.800 0.017 0.000 2.291 66 Q HA -0.005 4.335 4.340 -0.000 0.000 0.205 66 Q C 1.093 177.089 176.000 -0.006 0.000 0.970 66 Q CA 0.740 56.544 55.803 0.003 0.000 0.876 66 Q CB 0.127 28.868 28.738 0.005 0.000 0.935 66 Q HN 0.287 nan 8.270 nan 0.000 0.455 67 L N -0.995 120.240 121.223 0.021 0.000 2.667 67 L HA 0.234 4.574 4.340 -0.000 0.000 0.232 67 L C 0.962 177.836 176.870 0.006 0.000 1.138 67 L CA 0.191 55.046 54.840 0.024 0.000 0.921 67 L CB 0.276 42.386 42.059 0.086 0.000 1.180 67 L HN 0.318 nan 8.230 nan 0.000 0.487 68 G N 0.807 109.606 108.800 -0.002 0.000 2.148 68 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 68 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 68 G C 0.252 175.139 174.900 -0.020 0.000 0.981 68 G CA 0.389 45.483 45.100 -0.008 0.000 0.670 68 G HN 0.280 nan 8.290 nan 0.000 0.528 69 V N -4.083 115.812 119.914 -0.031 0.000 3.182 69 V HA 0.909 5.029 4.120 -0.000 0.000 0.311 69 V C 1.270 177.323 176.094 -0.067 0.000 1.221 69 V CA 0.563 62.817 62.300 -0.078 0.000 1.060 69 V CB 1.117 32.853 31.823 -0.145 0.000 1.164 69 V HN 0.167 nan 8.190 nan 0.000 0.466 70 S N -0.168 115.458 115.700 -0.123 0.000 2.414 70 S HA 0.225 4.695 4.470 -0.000 0.000 0.227 70 S C -0.009 174.666 174.600 0.125 0.000 1.022 70 S CA 1.424 59.626 58.200 0.003 0.000 0.958 70 S CB -0.464 62.785 63.200 0.080 0.000 0.797 70 S HN 0.967 nan 8.310 nan 0.000 0.493 71 Y N -3.697 116.621 120.300 0.031 0.000 2.592 71 Y HA 0.540 5.090 4.550 -0.000 0.000 0.334 71 Y C 0.410 176.370 175.900 0.099 0.000 1.136 71 Y CA -1.841 56.291 58.100 0.054 0.000 1.042 71 Y CB -0.086 38.391 38.460 0.027 0.000 1.325 71 Y HN -0.106 nan 8.280 nan 0.000 0.457 72 F N 2.163 122.165 119.950 0.087 0.000 2.053 72 F HA -0.255 4.272 4.527 -0.000 0.000 0.295 72 F C 0.992 176.779 175.800 -0.021 0.000 1.102 72 F CA 2.294 60.293 58.000 -0.001 0.000 1.225 72 F CB -0.201 38.776 39.000 -0.039 0.000 0.961 72 F HN 0.595 nan 8.300 nan 0.000 0.495 73 L N 0.192 121.391 121.223 -0.040 0.000 2.688 73 L HA 0.078 4.418 4.340 -0.000 0.000 0.234 73 L C 1.840 178.652 176.870 -0.097 0.000 1.192 73 L CA 0.200 54.911 54.840 -0.214 0.000 0.984 73 L CB -0.659 41.286 42.059 -0.191 0.000 1.232 73 L HN 0.282 nan 8.230 nan 0.000 0.465 74 E N 1.596 121.571 120.200 -0.376 0.000 2.118 74 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 74 E C 1.071 177.525 176.600 -0.245 0.000 0.992 74 E CA 1.151 57.178 56.400 -0.622 0.000 0.804 74 E CB 0.323 29.407 29.700 -1.026 0.000 0.741 74 E HN 0.462 nan 8.360 nan 0.000 0.458 75 R N -0.383 119.998 120.500 -0.199 0.000 2.668 75 R HA 0.334 4.674 4.340 -0.000 0.000 0.435 75 R C -0.543 175.690 176.300 -0.112 0.000 1.059 75 R CA -0.180 55.857 56.100 -0.105 0.000 1.073 75 R CB 0.975 31.237 30.300 -0.062 0.000 1.401 75 R HN -0.108 nan 8.270 nan 0.000 0.590 76 R N 0.744 121.134 120.500 -0.183 0.000 2.799 76 R HA 0.256 4.596 4.340 -0.000 0.000 0.270 76 R C -0.982 175.161 176.300 -0.262 0.000 1.010 76 R CA -0.880 55.079 56.100 -0.235 0.000 0.916 76 R CB 2.240 32.322 30.300 -0.363 0.000 1.228 76 R HN 0.179 nan 8.270 nan 0.000 0.469 77 E N 1.739 121.793 120.200 -0.242 0.000 2.227 77 E HA 0.549 4.899 4.350 -0.000 0.000 0.268 77 E C -1.390 175.010 176.600 -0.334 0.000 0.907 77 E CA -0.968 55.260 56.400 -0.286 0.000 0.786 77 E CB 2.223 31.877 29.700 -0.077 0.000 1.191 77 E HN 0.190 nan 8.360 nan 0.000 0.411 78 L N 1.332 122.271 121.223 -0.474 0.000 2.365 78 L HA 0.698 5.038 4.340 -0.000 0.000 0.273 78 L C -0.705 175.957 176.870 -0.346 0.000 1.000 78 L CA -0.190 54.451 54.840 -0.332 0.000 0.819 78 L CB 2.106 43.993 42.059 -0.288 0.000 1.284 78 L HN 0.765 nan 8.230 nan 0.000 0.418 79 G N 4.266 112.983 108.800 -0.140 0.000 2.557 79 G HA2 0.624 4.584 3.960 -0.000 0.000 0.310 79 G HA3 0.624 4.584 3.960 -0.000 0.000 0.310 79 G C -1.742 173.266 174.900 0.180 0.000 1.328 79 G CA -0.414 44.635 45.100 -0.084 0.000 0.945 79 G HN 0.508 nan 8.290 nan 0.000 0.494 80 V N 3.411 123.504 119.914 0.298 0.000 2.656 80 V HA 0.565 4.685 4.120 -0.000 0.000 0.307 80 V C -0.340 175.921 176.094 0.279 0.000 1.051 80 V CA -0.695 61.779 62.300 0.291 0.000 0.893 80 V CB 1.860 33.865 31.823 0.304 0.000 0.999 80 V HN 0.675 nan 8.190 nan 0.000 0.426 81 I N 3.351 124.027 120.570 0.175 0.000 2.466 81 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 81 I C -0.643 175.513 176.117 0.065 0.000 1.026 81 I CA -0.583 60.702 61.300 -0.025 0.000 1.078 81 I CB 2.150 39.988 38.000 -0.269 0.000 1.249 81 I HN 0.574 nan 8.210 nan 0.000 0.429 82 N N 6.888 125.598 118.700 0.017 0.000 2.420 82 N HA 0.301 5.041 4.740 -0.000 0.000 0.249 82 N C 0.342 175.752 175.510 -0.166 0.000 1.033 82 N CA -0.364 52.628 53.050 -0.097 0.000 0.944 82 N CB 0.824 39.238 38.487 -0.123 0.000 1.113 82 N HN 0.658 nan 8.380 nan 0.000 0.502 83 I N 0.385 120.851 120.570 -0.173 0.000 3.928 83 I HA 0.520 4.690 4.170 -0.000 0.000 0.335 83 I C 0.790 176.937 176.117 0.050 0.000 1.325 83 I CA -0.552 60.677 61.300 -0.119 0.000 1.107 83 I CB 0.316 38.114 38.000 -0.338 0.000 1.014 83 I HN 0.319 nan 8.210 nan 0.000 0.400 84 G N 0.729 109.483 108.800 -0.077 0.000 3.039 84 G HA2 0.615 4.575 3.960 -0.000 0.000 0.159 84 G HA3 0.615 4.575 3.960 -0.000 0.000 0.159 84 G C -0.068 174.807 174.900 -0.043 0.000 1.284 84 G CA -0.274 44.756 45.100 -0.117 0.000 0.996 84 G HN 0.278 nan 8.290 nan 0.000 0.592 85 G N -0.949 107.776 108.800 -0.126 0.000 2.599 85 G HA2 0.573 4.533 3.960 -0.000 0.000 0.264 85 G HA3 0.573 4.533 3.960 -0.000 0.000 0.264 85 G C 0.503 175.368 174.900 -0.057 0.000 1.200 85 G CA 0.439 45.489 45.100 -0.084 0.000 0.896 85 G HN 1.099 nan 8.290 nan 0.000 0.536 86 A N -0.817 122.001 122.820 -0.002 0.000 2.561 86 A HA 0.570 4.890 4.320 -0.000 0.000 0.234 86 A C 0.930 178.545 177.584 0.051 0.000 1.055 86 A CA 0.941 53.001 52.037 0.038 0.000 0.756 86 A CB -0.047 18.984 19.000 0.053 0.000 0.986 86 A HN 1.801 nan 8.150 nan 0.000 0.505 87 G N -0.395 108.482 108.800 0.130 0.000 2.782 87 G HA2 0.762 4.722 3.960 -0.000 0.000 0.304 87 G HA3 0.762 4.722 3.960 -0.000 0.000 0.304 87 G C -0.587 174.496 174.900 0.305 0.000 1.315 87 G CA 0.250 45.503 45.100 0.256 0.000 0.791 87 G HN 1.588 nan 8.290 nan 0.000 0.519 88 T N -2.292 112.457 114.554 0.324 0.000 2.896 88 T HA 0.749 5.099 4.350 -0.000 0.000 0.297 88 T C -1.048 173.665 174.700 0.021 0.000 1.108 88 T CA -0.653 61.550 62.100 0.172 0.000 1.004 88 T CB 1.889 70.812 68.868 0.092 0.000 1.159 88 T HN 0.576 nan 8.240 nan 0.000 0.499 89 I N 1.750 122.277 120.570 -0.073 0.000 2.468 89 I HA 0.358 4.528 4.170 -0.000 0.000 0.285 89 I C -0.505 175.520 176.117 -0.153 0.000 1.039 89 I CA -0.767 60.321 61.300 -0.353 0.000 1.074 89 I CB 2.412 40.110 38.000 -0.503 0.000 1.228 89 I HN 0.704 nan 8.210 nan 0.000 0.436 90 T N 5.640 120.065 114.554 -0.216 0.000 2.756 90 T HA 0.399 4.749 4.350 -0.000 0.000 0.290 90 T C -0.119 174.501 174.700 -0.134 0.000 0.985 90 T CA -0.435 61.606 62.100 -0.099 0.000 0.955 90 T CB 1.487 70.299 68.868 -0.093 0.000 0.930 90 T HN 0.175 nan 8.240 nan 0.000 0.451 91 V N 4.160 124.054 119.914 -0.033 0.000 2.328 91 V HA 0.236 4.356 4.120 -0.000 0.000 0.278 91 V C 0.118 176.183 176.094 -0.049 0.000 1.021 91 V CA -0.849 61.410 62.300 -0.067 0.000 0.838 91 V CB 0.717 32.521 31.823 -0.032 0.000 0.999 91 V HN 0.945 nan 8.190 nan 0.000 0.447 92 D N 4.798 125.146 120.400 -0.088 0.000 2.686 92 D HA -0.215 4.425 4.640 -0.000 0.000 0.235 92 D C 1.353 177.614 176.300 -0.066 0.000 1.160 92 D CA 1.657 55.605 54.000 -0.086 0.000 0.645 92 D CB -1.000 39.744 40.800 -0.094 0.000 1.039 92 D HN 1.314 nan 8.370 nan 0.000 0.423 93 G N -0.780 107.981 108.800 -0.064 0.000 2.268 93 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.240 93 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.240 93 G C 0.172 175.031 174.900 -0.069 0.000 1.010 93 G CA 0.062 45.125 45.100 -0.061 0.000 0.618 93 G HN 0.372 nan 8.290 nan 0.000 0.516 94 Q N 0.616 120.378 119.800 -0.064 0.000 2.337 94 Q HA 0.429 4.769 4.340 -0.000 0.000 0.255 94 Q C 0.217 176.126 176.000 -0.151 0.000 0.997 94 Q CA -0.166 55.562 55.803 -0.126 0.000 0.925 94 Q CB 1.165 29.840 28.738 -0.105 0.000 1.212 94 Q HN 0.452 nan 8.270 nan 0.000 0.436 95 C N 5.172 124.354 119.300 -0.196 0.000 2.415 95 C HA 0.433 4.893 4.460 -0.000 0.000 0.369 95 C C -0.749 174.096 174.990 -0.242 0.000 1.279 95 C CA -0.304 58.632 59.018 -0.135 0.000 1.886 95 C CB -0.938 26.750 27.740 -0.086 0.000 2.468 95 C HN 0.611 nan 8.230 nan 0.000 0.553 96 Y N 3.571 123.842 120.300 -0.049 0.000 2.364 96 Y HA 0.401 4.951 4.550 -0.000 0.000 0.340 96 Y C 0.503 176.412 175.900 0.015 0.000 0.975 96 Y CA -0.443 57.648 58.100 -0.015 0.000 1.089 96 Y CB 0.977 39.425 38.460 -0.020 0.000 1.192 96 Y HN 0.606 nan 8.280 nan 0.000 0.454 97 E N 4.411 124.708 120.200 0.161 0.000 2.152 97 E HA 0.283 4.633 4.350 -0.000 0.000 0.285 97 E C -0.833 175.875 176.600 0.179 0.000 1.043 97 E CA -0.215 56.269 56.400 0.140 0.000 0.839 97 E CB 0.761 30.517 29.700 0.093 0.000 1.069 97 E HN 0.360 nan 8.360 nan 0.000 0.399 98 I N 3.645 124.341 120.570 0.210 0.000 2.428 98 I HA 0.221 4.391 4.170 -0.000 0.000 0.279 98 I C 0.811 177.044 176.117 0.193 0.000 1.040 98 I CA -0.230 61.211 61.300 0.235 0.000 1.171 98 I CB 0.513 38.726 38.000 0.355 0.000 1.312 98 I HN 0.498 nan 8.210 nan 0.000 0.470 99 G N 3.865 112.749 108.800 0.140 0.000 2.553 99 G HA2 0.087 4.047 3.960 -0.000 0.000 0.278 99 G HA3 0.087 4.047 3.960 -0.000 0.000 0.278 99 G C -0.241 174.723 174.900 0.108 0.000 1.349 99 G CA -0.308 44.861 45.100 0.115 0.000 1.037 99 G HN 0.667 nan 8.290 nan 0.000 0.508 100 H N -0.284 118.793 119.070 0.011 0.000 3.070 100 H HA 0.116 4.672 4.556 -0.000 0.000 0.313 100 H C 1.355 176.704 175.328 0.034 0.000 0.997 100 H CA 0.975 57.020 56.048 -0.005 0.000 1.438 100 H CB 0.039 29.799 29.762 -0.005 0.000 1.455 100 H HN 0.614 nan 8.280 nan 0.000 0.575 101 R N 1.719 121.975 120.500 -0.407 0.000 3.963 101 R HA -0.185 4.155 4.340 -0.000 0.000 0.394 101 R C -0.732 175.572 176.300 0.006 0.000 1.131 101 R CA 1.051 56.993 56.100 -0.263 0.000 1.059 101 R CB -1.547 28.588 30.300 -0.275 0.000 1.614 101 R HN 0.645 nan 8.270 nan 0.000 0.546 102 D N -0.269 120.153 120.400 0.036 0.000 2.348 102 D HA 0.678 5.318 4.640 -0.000 0.000 0.249 102 D C 0.128 176.486 176.300 0.098 0.000 1.110 102 D CA 0.273 54.352 54.000 0.132 0.000 0.967 102 D CB 1.387 42.270 40.800 0.139 0.000 1.139 102 D HN 0.302 nan 8.370 nan 0.000 0.466 103 A N 0.556 123.471 122.820 0.158 0.000 2.527 103 A HA 0.720 5.040 4.320 -0.000 0.000 0.293 103 A C -1.786 175.973 177.584 0.291 0.000 1.117 103 A CA -0.555 51.570 52.037 0.147 0.000 0.723 103 A CB 1.505 20.436 19.000 -0.115 0.000 1.313 103 A HN 0.378 nan 8.150 nan 0.000 0.411 104 L N 0.402 121.847 121.223 0.370 0.000 2.464 104 L HA 0.631 4.971 4.340 -0.000 0.000 0.266 104 L C -1.687 175.243 176.870 0.100 0.000 0.965 104 L CA -0.329 54.619 54.840 0.181 0.000 0.833 104 L CB 1.845 43.865 42.059 -0.065 0.000 1.296 104 L HN 0.754 nan 8.230 nan 0.000 0.405 105 Y N 5.140 125.319 120.300 -0.202 0.000 2.328 105 Y HA 0.727 5.277 4.550 -0.000 0.000 0.337 105 Y C -1.204 174.508 175.900 -0.313 0.000 1.008 105 Y CA -0.678 57.118 58.100 -0.506 0.000 1.129 105 Y CB 1.442 39.518 38.460 -0.640 0.000 1.185 105 Y HN 0.372 nan 8.280 nan 0.000 0.476 106 V N 7.045 126.395 119.914 -0.939 0.000 2.384 106 V HA 0.563 4.683 4.120 -0.000 0.000 0.287 106 V C 0.635 176.180 176.094 -0.915 0.000 1.020 106 V CA -0.484 61.392 62.300 -0.706 0.000 0.850 106 V CB 1.025 32.578 31.823 -0.450 0.000 0.987 106 V HN 1.033 nan 8.190 nan 0.000 0.436 107 G N 3.029 111.482 108.800 -0.578 0.000 2.562 107 G HA2 0.340 4.300 3.960 -0.000 0.000 0.275 107 G HA3 0.340 4.300 3.960 -0.000 0.000 0.275 107 G C -0.140 174.643 174.900 -0.196 0.000 1.196 107 G CA -0.591 44.319 45.100 -0.317 0.000 0.908 107 G HN 0.758 nan 8.290 nan 0.000 0.524 108 K N -0.487 119.846 120.400 -0.112 0.000 2.489 108 K HA 0.327 4.647 4.320 -0.000 0.000 0.278 108 K C 1.240 177.828 176.600 -0.020 0.000 1.000 108 K CA 1.060 57.300 56.287 -0.077 0.000 1.012 108 K CB -0.005 32.460 32.500 -0.058 0.000 0.903 108 K HN 1.172 nan 8.250 nan 0.000 0.485 109 G N 1.864 110.705 108.800 0.068 0.000 2.259 109 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 109 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 109 G C 0.050 174.983 174.900 0.055 0.000 1.001 109 G CA -0.043 45.139 45.100 0.136 0.000 0.627 109 G HN 0.961 nan 8.290 nan 0.000 0.501 110 A N 0.654 123.465 122.820 -0.015 0.000 2.492 110 A HA 0.622 4.942 4.320 -0.000 0.000 0.254 110 A C 1.247 178.720 177.584 -0.186 0.000 1.091 110 A CA 1.308 53.279 52.037 -0.111 0.000 0.768 110 A CB 0.294 19.220 19.000 -0.124 0.000 1.028 110 A HN 0.438 nan 8.150 nan 0.000 0.498 111 K N 1.002 121.171 120.400 -0.384 0.000 2.067 111 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 111 K C 0.602 177.066 176.600 -0.227 0.000 1.048 111 K CA 1.136 57.056 56.287 -0.611 0.000 0.954 111 K CB 0.254 32.367 32.500 -0.645 0.000 0.737 111 K HN 0.842 nan 8.250 nan 0.000 0.444 112 E N 0.638 120.743 120.200 -0.158 0.000 2.292 112 E HA 0.271 4.621 4.350 -0.000 0.000 0.272 112 E C -1.794 174.738 176.600 -0.113 0.000 0.881 112 E CA -0.589 55.756 56.400 -0.092 0.000 0.754 112 E CB 2.160 31.808 29.700 -0.086 0.000 1.201 112 E HN -0.216 nan 8.360 nan 0.000 0.425 113 V N 4.048 123.894 119.914 -0.113 0.000 2.444 113 V HA 0.410 4.530 4.120 -0.000 0.000 0.294 113 V C -0.565 175.365 176.094 -0.274 0.000 1.022 113 V CA -0.820 61.333 62.300 -0.246 0.000 0.850 113 V CB 1.592 33.254 31.823 -0.269 0.000 0.992 113 V HN 0.484 nan 8.190 nan 0.000 0.426 114 V N 5.206 124.906 119.914 -0.357 0.000 2.448 114 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 114 V C -0.685 175.170 176.094 -0.399 0.000 1.025 114 V CA -0.483 61.681 62.300 -0.226 0.000 0.859 114 V CB 1.450 33.208 31.823 -0.109 0.000 0.988 114 V HN 0.655 nan 8.190 nan 0.000 0.431 115 F N 2.977 122.834 119.950 -0.155 0.000 2.421 115 F HA 0.835 5.362 4.527 -0.000 0.000 0.337 115 F C 0.516 176.316 175.800 -0.000 0.000 1.105 115 F CA -0.372 57.495 58.000 -0.222 0.000 1.049 115 F CB 1.781 40.582 39.000 -0.332 0.000 1.139 115 F HN 0.603 nan 8.300 nan 0.000 0.479 116 A N 1.396 124.363 122.820 0.245 0.000 2.556 116 A HA 0.824 5.144 4.320 -0.000 0.000 0.294 116 A C -1.068 176.713 177.584 0.329 0.000 1.091 116 A CA -0.701 51.484 52.037 0.247 0.000 0.704 116 A CB 1.464 20.543 19.000 0.131 0.000 1.300 116 A HN 0.567 nan 8.150 nan 0.000 0.406 117 S N 0.593 116.421 115.700 0.214 0.000 2.501 117 S HA 0.451 4.921 4.470 -0.000 0.000 0.301 117 S C 0.893 175.551 174.600 0.096 0.000 1.096 117 S CA -0.630 57.658 58.200 0.147 0.000 1.063 117 S CB 1.039 64.290 63.200 0.085 0.000 1.042 117 S HN 0.519 nan 8.310 nan 0.000 0.494 118 I N 1.881 122.495 120.570 0.074 0.000 2.333 118 I HA 0.034 4.204 4.170 -0.000 0.000 0.246 118 I C 1.309 177.446 176.117 0.034 0.000 1.106 118 I CA 1.130 62.462 61.300 0.053 0.000 1.411 118 I CB -1.170 36.858 38.000 0.048 0.000 1.082 118 I HN 0.756 nan 8.210 nan 0.000 0.420 119 D N -0.102 120.310 120.400 0.021 0.000 2.408 119 D HA 0.387 5.027 4.640 -0.000 0.000 0.243 119 D C 1.123 177.426 176.300 0.004 0.000 1.075 119 D CA 0.237 54.243 54.000 0.009 0.000 0.832 119 D CB 0.765 41.565 40.800 -0.001 0.000 1.162 119 D HN 0.322 nan 8.370 nan 0.000 0.515 120 T N -1.295 113.265 114.554 0.009 0.000 2.962 120 T HA 0.047 4.397 4.350 -0.000 0.000 0.270 120 T C 2.260 176.957 174.700 -0.004 0.000 1.088 120 T CA 1.630 63.734 62.100 0.007 0.000 1.127 120 T CB -0.001 68.875 68.868 0.013 0.000 0.883 120 T HN 0.609 nan 8.240 nan 0.000 0.493 121 G N 0.735 109.530 108.800 -0.008 0.000 2.448 121 G HA2 0.098 4.058 3.960 -0.000 0.000 0.218 121 G HA3 0.098 4.058 3.960 -0.000 0.000 0.218 121 G C 0.737 175.622 174.900 -0.026 0.000 1.135 121 G CA 0.690 45.782 45.100 -0.014 0.000 0.784 121 G HN 0.557 nan 8.290 nan 0.000 0.543 122 T N 2.693 117.227 114.554 -0.033 0.000 3.418 122 T HA 0.348 4.698 4.350 -0.000 0.000 0.315 122 T C -2.740 171.920 174.700 -0.066 0.000 1.447 122 T CA -0.898 61.169 62.100 -0.055 0.000 1.641 122 T CB 2.206 71.037 68.868 -0.060 0.000 0.904 122 T HN 0.057 nan 8.240 nan 0.000 0.640 123 P HA 0.281 nan 4.420 nan 0.000 0.268 123 P C -0.132 177.070 177.300 -0.164 0.000 1.208 123 P CA -0.257 62.794 63.100 -0.080 0.000 0.777 123 P CB 0.681 32.344 31.700 -0.062 0.000 0.875 124 A N 3.428 126.130 122.820 -0.197 0.000 2.386 124 A HA 0.236 4.556 4.320 -0.000 0.000 0.248 124 A C 0.293 177.545 177.584 -0.554 0.000 1.082 124 A CA -0.109 51.659 52.037 -0.449 0.000 0.789 124 A CB -0.051 18.537 19.000 -0.688 0.000 1.025 124 A HN 0.495 nan 8.150 nan 0.000 0.490 125 K N 1.819 121.803 120.400 -0.694 0.000 2.592 125 K HA 0.297 4.617 4.320 -0.000 0.000 0.212 125 K C -1.748 174.612 176.600 -0.400 0.000 1.013 125 K CA 0.180 55.989 56.287 -0.797 0.000 1.034 125 K CB 0.883 32.702 32.500 -1.135 0.000 1.292 125 K HN 0.579 nan 8.250 nan 0.000 0.521 126 F N 2.495 122.513 119.950 0.113 0.000 2.434 126 F HA 0.132 4.659 4.527 -0.000 0.000 0.358 126 F C 0.352 176.356 175.800 0.339 0.000 1.136 126 F CA -0.776 57.350 58.000 0.209 0.000 1.157 126 F CB 0.162 39.241 39.000 0.131 0.000 1.167 126 F HN 0.391 nan 8.300 nan 0.000 0.539 127 Y N 6.202 126.670 120.300 0.279 0.000 2.313 127 Y HA 0.420 4.970 4.550 -0.000 0.000 0.332 127 Y C -0.888 175.027 175.900 0.026 0.000 1.071 127 Y CA -1.607 56.464 58.100 -0.049 0.000 1.169 127 Y CB 0.408 38.710 38.460 -0.263 0.000 1.192 127 Y HN 0.513 nan 8.280 nan 0.000 0.487 128 Y N 2.927 122.741 120.300 -0.810 0.000 2.553 128 Y HA 0.632 5.182 4.550 -0.000 0.000 0.347 128 Y C -1.675 173.835 175.900 -0.650 0.000 1.019 128 Y CA -1.622 56.149 58.100 -0.549 0.000 1.032 128 Y CB 1.362 39.675 38.460 -0.246 0.000 1.284 128 Y HN 0.647 nan 8.280 nan 0.000 0.466 129 N N 1.602 120.164 118.700 -0.230 0.000 2.258 129 N HA 0.586 5.326 4.740 -0.000 0.000 0.299 129 N C -2.113 173.418 175.510 0.036 0.000 1.047 129 N CA -0.694 52.254 53.050 -0.170 0.000 0.814 129 N CB 2.129 40.548 38.487 -0.114 0.000 1.413 129 N HN 0.849 nan 8.380 nan 0.000 0.478 130 C N 2.619 121.949 119.300 0.051 0.000 2.482 130 C HA 0.875 5.335 4.460 -0.000 0.000 0.317 130 C C -0.751 174.200 174.990 -0.065 0.000 1.197 130 C CA 0.010 59.027 59.018 -0.001 0.000 1.432 130 C CB -0.149 27.636 27.740 0.075 0.000 2.062 130 C HN 0.782 nan 8.230 nan 0.000 0.471 131 A N 6.347 129.107 122.820 -0.101 0.000 2.469 131 A HA 0.933 5.253 4.320 -0.000 0.000 0.299 131 A C -3.057 174.456 177.584 -0.119 0.000 1.098 131 A CA -1.400 50.579 52.037 -0.098 0.000 0.737 131 A CB 1.355 20.320 19.000 -0.060 0.000 1.312 131 A HN 0.633 nan 8.150 nan 0.000 0.414 132 P HA 0.356 nan 4.420 nan 0.000 0.266 132 P C -0.653 176.545 177.300 -0.170 0.000 1.195 132 P CA 0.523 63.559 63.100 -0.106 0.000 0.768 132 P CB 0.896 32.562 31.700 -0.058 0.000 0.838 133 A N 2.338 125.067 122.820 -0.153 0.000 2.427 133 A HA 0.408 4.728 4.320 -0.000 0.000 0.298 133 A C -0.226 177.320 177.584 -0.064 0.000 1.036 133 A CA -0.358 51.581 52.037 -0.164 0.000 0.701 133 A CB 0.521 19.479 19.000 -0.070 0.000 1.250 133 A HN 0.688 nan 8.150 nan 0.000 0.412 134 H N 0.787 119.844 119.070 -0.021 0.000 2.595 134 H HA 0.177 4.733 4.556 -0.000 0.000 0.265 134 H C 0.065 175.351 175.328 -0.070 0.000 0.953 134 H CA 0.714 56.739 56.048 -0.038 0.000 1.197 134 H CB 0.889 30.638 29.762 -0.022 0.000 1.438 134 H HN 0.537 nan 8.280 nan 0.000 0.531 135 T N 0.430 114.976 114.554 -0.013 0.000 2.887 135 T HA 0.245 4.595 4.350 -0.000 0.000 0.288 135 T C -0.043 174.498 174.700 -0.265 0.000 1.021 135 T CA -0.726 61.264 62.100 -0.183 0.000 1.000 135 T CB 2.301 70.961 68.868 -0.347 0.000 1.034 135 T HN -0.041 nan 8.240 nan 0.000 0.467 136 T N 3.031 117.410 114.554 -0.291 0.000 2.733 136 T HA 0.450 4.800 4.350 -0.000 0.000 0.294 136 T C -0.914 173.615 174.700 -0.286 0.000 0.956 136 T CA -0.134 61.848 62.100 -0.196 0.000 0.987 136 T CB -0.180 68.629 68.868 -0.097 0.000 0.920 136 T HN 0.382 nan 8.240 nan 0.000 0.470 137 Y N 3.870 124.227 120.300 0.096 0.000 2.457 137 Y HA 0.422 4.972 4.550 -0.000 0.000 0.333 137 Y C -1.727 174.264 175.900 0.151 0.000 1.119 137 Y CA -2.780 55.386 58.100 0.110 0.000 1.143 137 Y CB 1.244 39.760 38.460 0.092 0.000 1.230 137 Y HN 0.449 nan 8.280 nan 0.000 0.469 138 P HA -0.026 nan 4.420 nan 0.000 0.265 138 P C -0.508 176.930 177.300 0.230 0.000 1.193 138 P CA -0.010 63.205 63.100 0.192 0.000 0.765 138 P CB 0.671 32.457 31.700 0.145 0.000 0.823 139 T N 3.658 118.286 114.554 0.123 0.000 2.916 139 T HA 0.153 4.502 4.350 -0.000 0.000 0.303 139 T C 0.270 175.010 174.700 0.067 0.000 1.025 139 T CA 0.423 62.541 62.100 0.031 0.000 1.142 139 T CB 0.126 68.941 68.868 -0.089 0.000 0.947 139 T HN 0.423 nan 8.240 nan 0.000 0.544 140 K N 2.308 122.745 120.400 0.063 0.000 2.535 140 K HA 0.350 4.670 4.320 -0.000 0.000 0.251 140 K C -0.953 175.692 176.600 0.076 0.000 0.942 140 K CA -0.847 55.492 56.287 0.086 0.000 0.798 140 K CB 1.547 34.124 32.500 0.129 0.000 1.267 140 K HN 0.462 nan 8.250 nan 0.000 0.434 141 K N 3.339 123.793 120.400 0.089 0.000 2.234 141 K HA 0.310 4.630 4.320 -0.000 0.000 0.282 141 K C -1.247 175.460 176.600 0.178 0.000 1.039 141 K CA -0.524 55.841 56.287 0.130 0.000 0.928 141 K CB 1.161 33.777 32.500 0.194 0.000 1.039 141 K HN 0.304 nan 8.250 nan 0.000 0.470 142 V N 4.196 124.243 119.914 0.221 0.000 2.444 142 V HA 0.252 4.372 4.120 -0.000 0.000 0.294 142 V C 0.011 176.204 176.094 0.166 0.000 1.022 142 V CA -0.813 61.597 62.300 0.183 0.000 0.850 142 V CB 1.425 33.383 31.823 0.226 0.000 0.992 142 V HN 1.032 nan 8.190 nan 0.000 0.426 143 T N 2.417 117.017 114.554 0.076 0.000 2.948 143 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 143 T C -2.050 172.614 174.700 -0.060 0.000 1.019 143 T CA -2.160 59.976 62.100 0.060 0.000 1.013 143 T CB 2.234 71.133 68.868 0.052 0.000 1.117 143 T HN 0.317 nan 8.240 nan 0.000 0.533 144 P HA -0.089 nan 4.420 nan 0.000 0.215 144 P C 0.938 178.162 177.300 -0.126 0.000 1.153 144 P CA 1.380 64.399 63.100 -0.135 0.000 0.853 144 P CB -0.178 31.497 31.700 -0.041 0.000 0.788 145 D N -0.861 119.500 120.400 -0.064 0.000 2.371 145 D HA -0.142 4.498 4.640 -0.000 0.000 0.221 145 D C 1.346 177.608 176.300 -0.062 0.000 0.986 145 D CA 0.896 54.865 54.000 -0.052 0.000 0.899 145 D CB -0.842 39.945 40.800 -0.022 0.000 0.902 145 D HN 0.269 nan 8.370 nan 0.000 0.530 146 E N -0.142 120.009 120.200 -0.083 0.000 2.415 146 E HA 0.103 4.453 4.350 -0.000 0.000 0.197 146 E C 0.090 176.613 176.600 -0.128 0.000 1.007 146 E CA -0.019 56.335 56.400 -0.077 0.000 0.890 146 E CB 0.872 30.543 29.700 -0.048 0.000 0.891 146 E HN 0.136 nan 8.360 nan 0.000 0.496 147 V N 1.982 121.770 119.914 -0.209 0.000 2.686 147 V HA 0.064 4.184 4.120 -0.000 0.000 0.295 147 V C 0.335 176.324 176.094 -0.176 0.000 1.057 147 V CA -0.480 61.657 62.300 -0.271 0.000 1.012 147 V CB 1.645 33.161 31.823 -0.512 0.000 1.006 147 V HN 0.128 nan 8.190 nan 0.000 0.477 148 S N 3.787 119.403 115.700 -0.140 0.000 2.695 148 S HA 0.456 4.926 4.470 -0.000 0.000 0.275 148 S C -2.377 172.171 174.600 -0.088 0.000 1.203 148 S CA -1.309 56.835 58.200 -0.093 0.000 1.061 148 S CB 0.227 63.387 63.200 -0.067 0.000 1.152 148 S HN 0.595 nan 8.310 nan 0.000 0.495 149 P HA 0.207 nan 4.420 nan 0.000 0.266 149 P C -0.694 176.580 177.300 -0.044 0.000 1.195 149 P CA -0.273 62.785 63.100 -0.069 0.000 0.768 149 P CB 0.718 32.381 31.700 -0.063 0.000 0.838 150 V N 3.250 123.145 119.914 -0.033 0.000 2.623 150 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 150 V C -0.745 175.342 176.094 -0.012 0.000 1.054 150 V CA -0.244 62.044 62.300 -0.021 0.000 0.882 150 V CB 2.191 34.002 31.823 -0.019 0.000 1.002 150 V HN 0.498 nan 8.190 nan 0.000 0.424 151 T N 8.516 123.064 114.554 -0.009 0.000 2.767 151 T HA 0.694 5.044 4.350 -0.000 0.000 0.288 151 T C -0.287 174.414 174.700 0.002 0.000 0.963 151 T CA -0.087 62.011 62.100 -0.003 0.000 1.019 151 T CB 0.776 69.642 68.868 -0.004 0.000 0.923 151 T HN 0.573 nan 8.240 nan 0.000 0.468 152 L N 1.479 122.707 121.223 0.009 0.000 2.277 152 L HA 0.841 5.181 4.340 -0.000 0.000 0.247 152 L C 0.774 177.656 176.870 0.020 0.000 1.083 152 L CA -1.104 53.744 54.840 0.013 0.000 0.885 152 L CB 1.588 43.657 42.059 0.017 0.000 1.491 152 L HN 0.903 nan 8.230 nan 0.000 0.423 153 G N 0.728 109.541 108.800 0.022 0.000 2.782 153 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.228 153 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.228 153 G C -1.512 173.400 174.900 0.020 0.000 1.372 153 G CA -0.003 45.113 45.100 0.026 0.000 0.862 153 G HN 0.900 nan 8.290 nan 0.000 0.547 154 D N -1.869 118.545 120.400 0.024 0.000 2.655 154 D HA 0.421 5.061 4.640 -0.000 0.000 0.229 154 D C 1.144 177.461 176.300 0.027 0.000 1.229 154 D CA -0.192 53.819 54.000 0.019 0.000 0.807 154 D CB 0.699 41.507 40.800 0.013 0.000 1.514 154 D HN 0.389 nan 8.370 nan 0.000 0.444 155 N N 0.810 119.523 118.700 0.022 0.000 2.149 155 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 155 N C 1.580 177.110 175.510 0.034 0.000 1.019 155 N CA 0.713 53.779 53.050 0.027 0.000 0.857 155 N CB 0.052 38.550 38.487 0.018 0.000 0.997 155 N HN 0.395 nan 8.380 nan 0.000 0.426 156 L N 0.347 121.585 121.223 0.025 0.000 2.187 156 L HA -0.120 4.220 4.340 -0.000 0.000 0.213 156 L C 1.676 178.564 176.870 0.031 0.000 1.100 156 L CA 1.078 55.932 54.840 0.023 0.000 0.765 156 L CB -0.628 41.438 42.059 0.012 0.000 0.904 156 L HN 0.382 nan 8.230 nan 0.000 0.437 157 T N -5.166 109.408 114.554 0.034 0.000 3.176 157 T HA 0.110 4.460 4.350 -0.000 0.000 0.263 157 T C 0.920 175.682 174.700 0.102 0.000 1.021 157 T CA 0.333 62.454 62.100 0.035 0.000 0.905 157 T CB 0.484 69.352 68.868 -0.001 0.000 1.057 157 T HN 0.147 nan 8.240 nan 0.000 0.558 158 S N 3.041 118.809 115.700 0.115 0.000 3.486 158 S HA -0.210 4.259 4.470 -0.000 0.000 0.371 158 S C 0.656 175.361 174.600 0.175 0.000 1.001 158 S CA 1.152 59.442 58.200 0.150 0.000 1.164 158 S CB -1.788 61.547 63.200 0.224 0.000 0.911 158 S HN 0.977 nan 8.310 nan 0.000 0.472 159 N N -0.208 118.564 118.700 0.119 0.000 2.377 159 N HA 0.201 4.941 4.740 -0.000 0.000 0.259 159 N C -0.382 175.167 175.510 0.066 0.000 1.332 159 N CA -0.571 52.550 53.050 0.118 0.000 0.877 159 N CB 0.188 38.750 38.487 0.127 0.000 1.299 159 N HN 0.272 nan 8.380 nan 0.000 0.501 160 R N 2.410 122.935 120.500 0.041 0.000 2.421 160 R HA 0.222 4.562 4.340 -0.000 0.000 0.305 160 R C 0.117 176.422 176.300 0.009 0.000 1.039 160 R CA 0.150 56.262 56.100 0.021 0.000 1.003 160 R CB 0.104 30.411 30.300 0.012 0.000 0.959 160 R HN 0.528 nan 8.270 nan 0.000 0.427 161 R N 0.908 121.415 120.500 0.012 0.000 2.733 161 R HA 0.477 4.817 4.340 -0.000 0.000 0.272 161 R C -1.348 174.952 176.300 0.001 0.000 1.029 161 R CA -0.973 55.128 56.100 0.002 0.000 0.888 161 R CB 0.928 31.244 30.300 0.026 0.000 1.251 161 R HN 0.431 nan 8.270 nan 0.000 0.464 162 T N 1.978 116.525 114.554 -0.011 0.000 2.786 162 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 162 T C -0.024 174.668 174.700 -0.015 0.000 0.992 162 T CA -0.561 61.531 62.100 -0.013 0.000 0.954 162 T CB 0.667 69.524 68.868 -0.017 0.000 0.934 162 T HN 0.318 nan 8.240 nan 0.000 0.440 163 I N 4.119 124.685 120.570 -0.006 0.000 2.331 163 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 163 I C 0.083 176.197 176.117 -0.006 0.000 0.998 163 I CA -0.681 60.625 61.300 0.010 0.000 1.267 163 I CB 0.847 38.863 38.000 0.027 0.000 1.386 163 I HN 0.503 nan 8.210 nan 0.000 0.476 164 N N 7.276 125.979 118.700 0.006 0.000 2.573 164 N HA 0.254 4.994 4.740 -0.000 0.000 0.262 164 N C -1.090 174.398 175.510 -0.037 0.000 1.029 164 N CA -0.686 52.324 53.050 -0.066 0.000 0.882 164 N CB 1.771 40.228 38.487 -0.049 0.000 1.204 164 N HN 0.454 nan 8.380 nan 0.000 0.519 165 K N 2.316 122.672 120.400 -0.075 0.000 2.263 165 K HA 0.210 4.530 4.320 -0.000 0.000 0.282 165 K C 0.130 176.616 176.600 -0.190 0.000 1.089 165 K CA -0.362 55.914 56.287 -0.019 0.000 0.907 165 K CB 1.008 33.543 32.500 0.058 0.000 1.148 165 K HN 0.451 nan 8.250 nan 0.000 0.470 166 Y N 1.217 121.302 120.300 -0.359 0.000 2.177 166 Y HA 0.029 4.579 4.550 -0.000 0.000 0.291 166 Y C 0.619 176.262 175.900 -0.428 0.000 1.117 166 Y CA 0.888 58.671 58.100 -0.528 0.000 1.114 166 Y CB 0.259 38.141 38.460 -0.962 0.000 1.017 166 Y HN 0.377 nan 8.280 nan 0.000 0.505 167 F N 1.314 121.294 119.950 0.051 0.000 2.291 167 F HA 0.501 5.028 4.527 -0.000 0.000 0.368 167 F C -0.417 175.383 175.800 -0.001 0.000 1.085 167 F CA -0.927 57.067 58.000 -0.010 0.000 1.165 167 F CB 0.648 39.643 39.000 -0.008 0.000 1.429 167 F HN -0.309 nan 8.300 nan 0.000 0.503 168 V N 0.373 120.372 119.914 0.142 0.000 3.147 168 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 168 V C -2.559 173.579 176.094 0.074 0.000 1.209 168 V CA -2.289 60.076 62.300 0.109 0.000 1.023 168 V CB 1.906 33.727 31.823 -0.004 0.000 1.059 168 V HN 0.095 nan 8.190 nan 0.000 0.435 169 P HA -0.157 nan 4.420 nan 0.000 0.218 169 P C 0.885 178.198 177.300 0.021 0.000 1.152 169 P CA 2.024 65.163 63.100 0.066 0.000 0.857 169 P CB 0.109 31.897 31.700 0.146 0.000 0.787 170 D N -1.592 118.823 120.400 0.026 0.000 2.310 170 D HA -0.053 4.587 4.640 -0.000 0.000 0.212 170 D C 1.755 178.047 176.300 -0.013 0.000 0.965 170 D CA 0.860 54.862 54.000 0.002 0.000 0.879 170 D CB 0.045 40.842 40.800 -0.005 0.000 0.921 170 D HN 0.104 nan 8.370 nan 0.000 0.510 171 V N 0.131 120.037 119.914 -0.013 0.000 2.690 171 V HA 0.067 4.187 4.120 -0.000 0.000 0.240 171 V C 0.339 176.423 176.094 -0.018 0.000 1.078 171 V CA 0.627 62.919 62.300 -0.013 0.000 1.102 171 V CB 0.314 32.135 31.823 -0.004 0.000 0.800 171 V HN 0.051 nan 8.190 nan 0.000 0.479 172 L N -2.445 118.749 121.223 -0.047 0.000 2.765 172 L HA 0.646 4.986 4.340 -0.000 0.000 0.263 172 L C -0.975 175.746 176.870 -0.249 0.000 1.068 172 L CA -1.504 53.259 54.840 -0.128 0.000 0.903 172 L CB 1.147 43.123 42.059 -0.138 0.000 1.512 172 L HN -0.018 nan 8.230 nan 0.000 0.404 173 E N 0.387 120.345 120.200 -0.404 0.000 2.197 173 E HA 0.667 5.017 4.350 -0.000 0.000 0.281 173 E C -0.688 175.325 176.600 -0.978 0.000 0.995 173 E CA -0.397 55.587 56.400 -0.693 0.000 0.808 173 E CB 1.699 30.852 29.700 -0.911 0.000 1.093 173 E HN 0.849 nan 8.360 nan 0.000 0.394 174 T N -1.678 112.421 114.554 -0.758 0.000 2.883 174 T HA 0.242 4.592 4.350 -0.000 0.000 0.296 174 T C 0.763 175.381 174.700 -0.136 0.000 1.117 174 T CA -0.801 61.020 62.100 -0.465 0.000 1.006 174 T CB 0.911 69.573 68.868 -0.344 0.000 1.191 174 T HN 0.532 nan 8.240 nan 0.000 0.508 175 C N 0.785 120.179 119.300 0.158 0.000 2.489 175 C HA 0.062 4.522 4.460 -0.000 0.000 0.279 175 C C 2.272 177.283 174.990 0.035 0.000 1.266 175 C CA 1.268 60.381 59.018 0.159 0.000 1.707 175 C CB -1.077 26.719 27.740 0.094 0.000 2.059 175 C HN 1.026 nan 8.230 nan 0.000 0.481 176 Q N -1.640 118.171 119.800 0.019 0.000 1.982 176 Q HA 0.293 4.633 4.340 -0.000 0.000 0.208 176 Q C -0.038 175.994 176.000 0.052 0.000 0.751 176 Q CA -0.188 55.621 55.803 0.010 0.000 0.914 176 Q CB -0.221 28.503 28.738 -0.023 0.000 1.207 176 Q HN 0.407 nan 8.270 nan 0.000 0.433 177 L N 2.838 124.102 121.223 0.069 0.000 2.326 177 L HA 0.607 4.947 4.340 -0.000 0.000 0.278 177 L C -0.464 176.512 176.870 0.176 0.000 1.092 177 L CA 0.273 55.182 54.840 0.115 0.000 0.810 177 L CB 1.638 43.753 42.059 0.094 0.000 1.153 177 L HN 0.372 nan 8.230 nan 0.000 0.439 181 L N 0.581 121.648 121.223 -0.261 0.000 2.381 181 L HA 0.826 5.166 4.340 -0.000 0.000 0.274 181 L C -0.675 176.093 176.870 -0.171 0.000 0.988 181 L CA -0.458 54.256 54.840 -0.210 0.000 0.824 181 L CB 2.190 44.232 42.059 -0.029 0.000 1.263 181 L HN 0.568 nan 8.230 nan 0.000 0.410 182 T N 3.572 117.882 114.554 -0.406 0.000 2.812 182 T HA 0.317 4.667 4.350 -0.000 0.000 0.282 182 T C -0.970 173.593 174.700 -0.228 0.000 0.990 182 T CA -0.359 61.558 62.100 -0.306 0.000 0.960 182 T CB 1.507 70.132 68.868 -0.405 0.000 0.948 182 T HN 0.613 nan 8.240 nan 0.000 0.438 183 E N 3.831 123.964 120.200 -0.112 0.000 2.129 183 E HA 0.425 4.775 4.350 -0.000 0.000 0.268 183 E C -0.805 175.738 176.600 -0.095 0.000 0.900 183 E CA -0.616 55.721 56.400 -0.105 0.000 0.755 183 E CB 0.811 30.471 29.700 -0.066 0.000 1.117 183 E HN 0.516 nan 8.360 nan 0.000 0.410 184 L N 3.308 124.429 121.223 -0.171 0.000 2.380 184 L HA 0.361 4.700 4.340 -0.000 0.000 0.273 184 L C 0.562 177.358 176.870 -0.123 0.000 1.138 184 L CA -0.388 54.345 54.840 -0.179 0.000 0.832 184 L CB 1.121 42.951 42.059 -0.381 0.000 1.124 184 L HN 0.657 nan 8.230 nan 0.000 0.454 185 A N 5.355 128.132 122.820 -0.072 0.000 2.425 185 A HA 0.409 4.729 4.320 -0.000 0.000 0.242 185 A C -2.279 175.276 177.584 -0.048 0.000 1.077 185 A CA -1.166 50.844 52.037 -0.045 0.000 0.781 185 A CB -0.375 18.611 19.000 -0.023 0.000 1.020 185 A HN 0.463 nan 8.150 nan 0.000 0.494 186 P HA 0.210 nan 4.420 nan 0.000 0.264 186 P C 1.003 178.294 177.300 -0.016 0.000 1.183 186 P CA 2.090 65.177 63.100 -0.022 0.000 0.763 186 P CB 0.523 32.217 31.700 -0.010 0.000 0.807 187 G N 1.861 110.653 108.800 -0.013 0.000 2.179 187 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 187 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 187 G C 0.134 175.033 174.900 -0.001 0.000 0.977 187 G CA -0.397 44.701 45.100 -0.003 0.000 0.641 187 G HN 0.603 nan 8.290 nan 0.000 0.533 188 N N -0.032 118.657 118.700 -0.019 0.000 2.400 188 N HA 0.633 5.373 4.740 -0.000 0.000 0.288 188 N C 0.988 176.468 175.510 -0.050 0.000 1.024 188 N CA -0.369 52.676 53.050 -0.009 0.000 0.894 188 N CB 1.563 40.044 38.487 -0.010 0.000 1.173 188 N HN 0.149 nan 8.380 nan 0.000 0.487 189 L N -0.307 120.913 121.223 -0.003 0.000 2.685 189 L HA 0.359 4.699 4.340 -0.000 0.000 0.235 189 L C 0.018 176.889 176.870 0.003 0.000 1.070 189 L CA -0.102 54.720 54.840 -0.031 0.000 0.888 189 L CB 0.245 42.235 42.059 -0.114 0.000 1.203 189 L HN 0.368 nan 8.230 nan 0.000 0.499 190 W N 2.724 124.069 121.300 0.075 0.000 2.351 190 W HA 0.282 4.942 4.660 -0.000 0.000 0.311 190 W C 0.309 176.890 176.519 0.104 0.000 1.168 190 W CA -0.340 57.063 57.345 0.096 0.000 1.200 190 W CB 0.929 30.418 29.460 0.049 0.000 1.221 190 W HN 0.053 nan 8.180 nan 0.000 0.519 191 N N 1.445 120.423 118.700 0.462 0.000 2.292 191 N HA 0.665 5.405 4.740 -0.000 0.000 0.303 191 N C -0.358 175.344 175.510 0.320 0.000 1.140 191 N CA -0.438 52.809 53.050 0.329 0.000 0.788 191 N CB 1.411 39.965 38.487 0.111 0.000 1.361 191 N HN 0.396 nan 8.380 nan 0.000 0.489 195 C N -0.538 118.698 119.300 -0.107 0.000 2.478 195 C HA 1.013 5.473 4.460 -0.000 0.000 0.379 195 C C 0.249 175.147 174.990 -0.154 0.000 1.470 195 C CA -0.046 58.856 59.018 -0.193 0.000 2.066 195 C CB 0.680 28.257 27.740 -0.273 0.000 2.001 195 C HN 1.004 nan 8.230 nan 0.000 0.550 196 H N -1.394 117.516 119.070 -0.267 0.000 2.932 196 H HA 0.685 5.241 4.556 -0.000 0.000 0.307 196 H C -1.426 173.673 175.328 -0.381 0.000 1.391 196 H CA 0.109 55.993 56.048 -0.273 0.000 1.130 196 H CB 0.795 30.390 29.762 -0.280 0.000 1.836 196 H HN 0.972 nan 8.280 nan 0.000 0.522 197 T N -0.939 113.549 114.554 -0.109 0.000 2.900 197 T HA 0.530 4.880 4.350 -0.000 0.000 0.303 197 T C -1.487 173.141 174.700 -0.122 0.000 1.142 197 T CA -0.963 60.990 62.100 -0.244 0.000 1.007 197 T CB 2.142 70.938 68.868 -0.119 0.000 1.156 197 T HN 0.977 nan 8.240 nan 0.000 0.490 198 H N -0.348 118.810 119.070 0.147 0.000 3.181 198 H HA 0.541 5.097 4.556 -0.000 0.000 0.331 198 H C 0.452 175.828 175.328 0.081 0.000 0.988 198 H CA -0.983 55.125 56.048 0.100 0.000 1.449 198 H CB 0.789 30.610 29.762 0.098 0.000 1.749 198 H HN 0.459 nan 8.280 nan 0.000 0.501 199 E N 1.960 122.272 120.200 0.188 0.000 2.160 199 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 199 E C 0.803 177.485 176.600 0.137 0.000 0.991 199 E CA 0.901 57.389 56.400 0.147 0.000 0.810 199 E CB 0.109 29.874 29.700 0.109 0.000 0.742 199 E HN 0.632 nan 8.360 nan 0.000 0.466 200 R N -0.159 120.413 120.500 0.120 0.000 2.334 200 R HA 0.184 4.524 4.340 -0.000 0.000 0.220 200 R C 0.726 177.045 176.300 0.031 0.000 0.917 200 R CA 0.125 56.264 56.100 0.065 0.000 1.073 200 R CB 0.544 30.862 30.300 0.031 0.000 1.056 200 R HN -0.063 nan 8.270 nan 0.000 0.506 204 V N 2.148 122.176 119.914 0.190 0.000 2.531 204 V HA 0.416 4.535 4.120 -0.000 0.000 0.301 204 V C -1.370 175.014 176.094 0.483 0.000 1.034 204 V CA -0.752 61.671 62.300 0.205 0.000 0.865 204 V CB 1.103 33.027 31.823 0.168 0.000 0.995 204 V HN 0.506 nan 8.190 nan 0.000 0.424 205 Y N 4.152 124.528 120.300 0.126 0.000 2.387 205 Y HA 0.656 5.206 4.550 -0.000 0.000 0.336 205 Y C -0.434 175.520 175.900 0.091 0.000 1.067 205 Y CA -1.818 56.359 58.100 0.128 0.000 1.114 205 Y CB 1.785 40.233 38.460 -0.020 0.000 1.208 205 Y HN 0.604 nan 8.280 nan 0.000 0.458 206 F N 4.406 124.336 119.950 -0.035 0.000 2.499 206 F HA 0.514 5.041 4.527 -0.000 0.000 0.333 206 F C -1.924 173.861 175.800 -0.025 0.000 1.138 206 F CA -1.581 56.330 58.000 -0.148 0.000 0.945 206 F CB 0.464 39.044 39.000 -0.701 0.000 1.181 206 F HN 0.317 nan 8.300 nan 0.000 0.435 207 Y N 7.115 127.210 120.300 -0.342 0.000 2.342 207 Y HA 0.603 5.153 4.550 -0.000 0.000 0.334 207 Y C -0.278 175.371 175.900 -0.419 0.000 1.067 207 Y CA -0.549 57.355 58.100 -0.327 0.000 1.128 207 Y CB 1.106 39.385 38.460 -0.303 0.000 1.200 207 Y HN 0.556 nan 8.280 nan 0.000 0.464 208 F N -0.633 119.179 119.950 -0.230 0.000 3.090 208 F HA 0.605 5.132 4.527 -0.000 0.000 0.324 208 F C -0.783 175.030 175.800 0.021 0.000 1.189 208 F CA -1.605 56.289 58.000 -0.177 0.000 0.907 208 F CB 0.671 39.494 39.000 -0.295 0.000 1.445 208 F HN 0.417 nan 8.300 nan 0.000 0.500 212 D N 0.109 120.501 120.400 -0.014 0.000 2.263 212 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 212 D C 0.958 177.231 176.300 -0.046 0.000 0.971 212 D CA 1.124 55.099 54.000 -0.042 0.000 0.867 212 D CB 0.234 41.008 40.800 -0.043 0.000 0.929 212 D HN 0.437 nan 8.370 nan 0.000 0.492 213 D N -0.141 120.244 120.400 -0.025 0.000 2.368 213 D HA 0.223 4.863 4.640 -0.000 0.000 0.218 213 D C 0.235 176.526 176.300 -0.016 0.000 1.112 213 D CA -0.312 53.675 54.000 -0.022 0.000 0.834 213 D CB 0.117 40.910 40.800 -0.012 0.000 0.953 213 D HN -0.012 nan 8.370 nan 0.000 0.505 214 A N -0.229 122.580 122.820 -0.019 0.000 2.346 214 A HA 0.832 5.152 4.320 -0.000 0.000 0.313 214 A C -0.062 177.489 177.584 -0.055 0.000 1.140 214 A CA -0.300 51.724 52.037 -0.020 0.000 0.826 214 A CB 1.521 20.521 19.000 -0.001 0.000 1.332 214 A HN 0.667 nan 8.150 nan 0.000 0.457 215 C N -1.772 117.469 119.300 -0.097 0.000 3.336 215 C HA 0.868 5.328 4.460 -0.000 0.000 0.339 215 C C -1.253 173.556 174.990 -0.302 0.000 1.468 215 C CA -0.651 58.242 59.018 -0.209 0.000 1.287 215 C CB 0.787 28.359 27.740 -0.280 0.000 1.682 215 C HN 0.879 nan 8.230 nan 0.000 0.451 216 V N 1.045 120.669 119.914 -0.484 0.000 2.577 216 V HA 0.486 4.606 4.120 -0.000 0.000 0.303 216 V C -1.161 174.617 176.094 -0.526 0.000 1.042 216 V CA -0.044 61.914 62.300 -0.571 0.000 0.872 216 V CB 1.574 32.757 31.823 -1.068 0.000 0.998 216 V HN 0.740 nan 8.190 nan 0.000 0.423 217 F N 4.313 124.047 119.950 -0.360 0.000 2.377 217 F HA 0.427 4.954 4.527 -0.000 0.000 0.360 217 F C 0.594 176.268 175.800 -0.210 0.000 1.147 217 F CA -0.116 57.730 58.000 -0.257 0.000 1.170 217 F CB 0.132 38.941 39.000 -0.319 0.000 1.339 217 F HN 0.616 nan 8.300 nan 0.000 0.552 222 Q N 0.267 120.225 119.800 0.263 0.000 2.392 222 Q HA 0.155 4.494 4.340 -0.000 0.000 0.262 222 Q C -1.520 174.518 176.000 0.063 0.000 1.003 222 Q CA -1.225 54.676 55.803 0.164 0.000 0.888 222 Q CB 1.382 30.178 28.738 0.097 0.000 1.260 222 Q HN 0.177 nan 8.270 nan 0.000 0.435 223 P HA -0.232 nan 4.420 nan 0.000 0.217 223 P C 0.620 177.921 177.300 0.003 0.000 1.151 223 P CA 1.404 64.501 63.100 -0.005 0.000 0.849 223 P CB 0.285 31.977 31.700 -0.013 0.000 0.787 224 Q N -1.362 118.445 119.800 0.011 0.000 2.360 224 Q HA 0.054 4.394 4.340 -0.000 0.000 0.202 224 Q C 0.426 176.434 176.000 0.014 0.000 0.915 224 Q CA 0.552 56.360 55.803 0.008 0.000 0.943 224 Q CB 0.435 29.176 28.738 0.005 0.000 1.064 224 Q HN 0.269 nan 8.270 nan 0.000 0.511 225 E N 0.726 120.941 120.200 0.024 0.000 4.230 225 E HA 0.057 4.407 4.350 -0.000 0.000 0.216 225 E C -0.902 175.726 176.600 0.047 0.000 1.132 225 E CA -0.132 56.285 56.400 0.029 0.000 1.404 225 E CB 0.151 29.861 29.700 0.017 0.000 1.183 225 E HN 0.109 nan 8.360 nan 0.000 0.431 226 T N -0.828 113.752 114.554 0.043 0.000 2.898 226 T HA 0.531 4.881 4.350 -0.000 0.000 0.301 226 T C 0.389 175.126 174.700 0.061 0.000 1.049 226 T CA -0.692 61.438 62.100 0.049 0.000 1.095 226 T CB 1.270 70.163 68.868 0.041 0.000 0.976 226 T HN 0.040 nan 8.240 nan 0.000 0.539 227 R N 0.557 121.093 120.500 0.060 0.000 2.869 227 R HA 0.487 4.826 4.340 -0.000 0.000 0.263 227 R C -0.527 175.825 176.300 0.087 0.000 1.066 227 R CA -0.802 55.319 56.100 0.035 0.000 0.960 227 R CB 1.604 31.912 30.300 0.013 0.000 1.221 227 R HN 1.068 nan 8.270 nan 0.000 0.474 228 H N -1.011 118.104 119.070 0.076 0.000 2.961 228 H HA 0.587 5.143 4.556 -0.000 0.000 0.371 228 H C -0.965 174.412 175.328 0.081 0.000 1.190 228 H CA -0.801 55.299 56.048 0.087 0.000 1.138 228 H CB 2.017 31.862 29.762 0.139 0.000 1.816 228 H HN 0.358 nan 8.280 nan 0.000 0.551 229 I N 2.594 123.293 120.570 0.215 0.000 2.466 229 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 229 I C 0.128 176.254 176.117 0.016 0.000 1.026 229 I CA -1.037 60.322 61.300 0.099 0.000 1.078 229 I CB 2.126 40.172 38.000 0.076 0.000 1.249 229 I HN 0.312 nan 8.210 nan 0.000 0.429 233 N N 1.113 119.993 118.700 0.300 0.000 2.219 233 N HA 0.001 4.740 4.740 -0.000 0.000 0.263 233 N C -0.674 174.983 175.510 0.245 0.000 1.269 233 N CA 1.551 54.730 53.050 0.214 0.000 0.831 233 N CB -0.091 38.494 38.487 0.163 0.000 1.059 233 N HN 0.731 nan 8.380 nan 0.000 0.475 234 E N 0.008 120.269 120.200 0.102 0.000 2.271 234 E HA -0.308 4.042 4.350 -0.000 0.000 0.223 234 E C -0.904 175.848 176.600 0.254 0.000 1.223 234 E CA 0.442 56.917 56.400 0.126 0.000 0.704 234 E CB -1.220 28.726 29.700 0.411 0.000 1.194 234 E HN 0.669 nan 8.360 nan 0.000 0.375 235 Q N -0.603 119.263 119.800 0.108 0.000 2.397 235 Q HA 0.771 5.111 4.340 -0.000 0.000 0.275 235 Q C -0.727 175.435 176.000 0.269 0.000 1.090 235 Q CA -0.469 55.408 55.803 0.123 0.000 0.809 235 Q CB 2.459 31.119 28.738 -0.131 0.000 1.362 235 Q HN 0.255 nan 8.270 nan 0.000 0.431 236 A N 1.119 124.089 122.820 0.250 0.000 2.354 236 A HA 0.849 5.169 4.320 -0.000 0.000 0.321 236 A C -1.353 176.300 177.584 0.115 0.000 1.125 236 A CA -0.648 51.544 52.037 0.259 0.000 0.799 236 A CB 1.926 21.070 19.000 0.239 0.000 1.293 236 A HN 0.421 nan 8.150 nan 0.000 0.452 237 V N 2.111 122.072 119.914 0.078 0.000 2.686 237 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 237 V C -1.163 174.920 176.094 -0.020 0.000 1.065 237 V CA -0.586 61.697 62.300 -0.028 0.000 0.894 237 V CB 1.508 33.166 31.823 -0.276 0.000 1.004 237 V HN 0.746 nan 8.190 nan 0.000 0.424 238 I N 5.257 125.855 120.570 0.046 0.000 2.365 238 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 238 I C 0.278 176.369 176.117 -0.043 0.000 1.004 238 I CA 0.122 61.450 61.300 0.047 0.000 1.311 238 I CB 1.768 39.851 38.000 0.138 0.000 1.401 238 I HN 0.620 nan 8.210 nan 0.000 0.491 239 S N 7.676 123.280 115.700 -0.159 0.000 2.566 239 S HA 0.515 4.985 4.470 -0.000 0.000 0.324 239 S C -2.385 172.020 174.600 -0.325 0.000 1.081 239 S CA -1.538 56.478 58.200 -0.306 0.000 1.105 239 S CB 0.928 63.910 63.200 -0.365 0.000 0.981 239 S HN 0.238 nan 8.310 nan 0.000 0.464 240 P HA 0.180 nan 4.420 nan 0.000 0.270 240 P C 0.489 177.441 177.300 -0.581 0.000 1.223 240 P CA -0.128 62.599 63.100 -0.623 0.000 0.785 240 P CB 0.479 31.422 31.700 -1.261 0.000 0.923 241 S N 0.546 116.052 115.700 -0.323 0.000 2.419 241 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 241 S C 1.239 175.783 174.600 -0.093 0.000 1.016 241 S CA 0.859 59.008 58.200 -0.085 0.000 0.974 241 S CB -0.552 62.688 63.200 0.068 0.000 0.786 241 S HN 0.685 nan 8.310 nan 0.000 0.492 242 W N 1.229 122.536 121.300 0.010 0.000 3.256 242 W HA 0.463 5.123 4.660 -0.000 0.000 0.269 242 W C 0.488 176.975 176.519 -0.055 0.000 1.310 242 W CA -0.236 57.094 57.345 -0.024 0.000 1.673 242 W CB -0.576 28.865 29.460 -0.033 0.000 1.115 242 W HN 0.175 nan 8.180 nan 0.000 0.686 243 S N 1.601 117.084 115.700 -0.362 0.000 2.593 243 S HA 0.558 5.028 4.470 -0.000 0.000 0.297 243 S C 0.088 174.557 174.600 -0.219 0.000 1.112 243 S CA -0.830 57.194 58.200 -0.294 0.000 1.043 243 S CB 1.212 63.980 63.200 -0.721 0.000 1.054 243 S HN 0.207 nan 8.310 nan 0.000 0.516 244 I N 1.250 121.683 120.570 -0.228 0.000 3.110 244 I HA 0.619 4.789 4.170 -0.000 0.000 0.314 244 I C -0.603 175.283 176.117 -0.385 0.000 1.020 244 I CA -0.693 60.334 61.300 -0.456 0.000 1.169 244 I CB 0.839 38.628 38.000 -0.352 0.000 1.437 244 I HN 0.738 nan 8.210 nan 0.000 0.595 245 H N 0.434 119.261 119.070 -0.405 0.000 3.221 245 H HA 0.537 5.093 4.556 -0.000 0.000 0.324 245 H C -1.669 173.445 175.328 -0.356 0.000 1.212 245 H CA -0.811 54.958 56.048 -0.466 0.000 1.624 245 H CB 0.419 29.821 29.762 -0.600 0.000 1.899 245 H HN 0.640 nan 8.280 nan 0.000 0.538 246 S N 1.555 117.052 115.700 -0.337 0.000 2.546 246 S HA 0.720 5.190 4.470 -0.000 0.000 0.272 246 S C 0.154 174.740 174.600 -0.024 0.000 1.140 246 S CA -0.572 57.617 58.200 -0.017 0.000 0.920 246 S CB 2.519 65.746 63.200 0.045 0.000 1.083 246 S HN 0.896 nan 8.310 nan 0.000 0.476 247 G N 0.290 109.192 108.800 0.170 0.000 2.519 247 G HA2 0.720 4.680 3.960 -0.000 0.000 0.307 247 G HA3 0.720 4.680 3.960 -0.000 0.000 0.307 247 G C -1.728 173.081 174.900 -0.153 0.000 1.266 247 G CA -0.778 44.338 45.100 0.026 0.000 0.970 247 G HN 0.695 nan 8.290 nan 0.000 0.481 248 V N 1.058 120.688 119.914 -0.473 0.000 2.525 248 V HA 0.815 4.935 4.120 -0.000 0.000 0.299 248 V C 0.562 176.456 176.094 -0.333 0.000 1.034 248 V CA 0.158 62.002 62.300 -0.760 0.000 0.863 248 V CB 1.296 32.078 31.823 -1.735 0.000 0.999 248 V HN 1.128 nan 8.190 nan 0.000 0.423 249 G N 3.137 111.883 108.800 -0.090 0.000 2.535 249 G HA2 0.441 4.401 3.960 -0.000 0.000 0.303 249 G HA3 0.441 4.401 3.960 -0.000 0.000 0.303 249 G C 0.851 175.746 174.900 -0.008 0.000 1.237 249 G CA 0.306 45.386 45.100 -0.033 0.000 0.986 249 G HN 1.048 nan 8.290 nan 0.000 0.494 250 T N -2.979 111.589 114.554 0.025 0.000 3.065 250 T HA 0.336 4.686 4.350 -0.000 0.000 0.252 250 T C 0.670 175.386 174.700 0.027 0.000 1.099 250 T CA 0.410 62.526 62.100 0.027 0.000 1.063 250 T CB 0.050 68.948 68.868 0.051 0.000 0.948 250 T HN 0.400 nan 8.240 nan 0.000 0.506 251 K N -0.114 120.323 120.400 0.061 0.000 2.579 251 K HA 0.687 5.007 4.320 -0.000 0.000 0.284 251 K C -1.025 175.654 176.600 0.133 0.000 0.990 251 K CA -0.975 55.352 56.287 0.066 0.000 0.880 251 K CB 2.087 34.617 32.500 0.051 0.000 1.488 251 K HN 0.117 nan 8.250 nan 0.000 0.425 252 A N 0.796 123.647 122.820 0.052 0.000 2.448 252 A HA 0.408 4.728 4.320 -0.000 0.000 0.239 252 A C -0.780 176.843 177.584 0.064 0.000 1.080 252 A CA 0.652 52.665 52.037 -0.041 0.000 0.779 252 A CB -0.376 18.576 19.000 -0.080 0.000 1.026 252 A HN 0.667 nan 8.150 nan 0.000 0.499 253 Y N -2.486 117.807 120.300 -0.012 0.000 2.764 253 Y HA 0.748 5.298 4.550 -0.000 0.000 0.331 253 Y C -0.421 175.428 175.900 -0.085 0.000 1.280 253 Y CA -0.863 57.209 58.100 -0.047 0.000 1.065 253 Y CB 0.516 38.967 38.460 -0.015 0.000 1.319 253 Y HN 0.525 nan 8.280 nan 0.000 0.453 254 T N 2.177 116.712 114.554 -0.031 0.000 2.907 254 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 254 T C -1.512 172.907 174.700 -0.469 0.000 1.043 254 T CA -0.595 61.299 62.100 -0.344 0.000 1.003 254 T CB 1.577 70.046 68.868 -0.665 0.000 1.084 254 T HN 0.794 nan 8.240 nan 0.000 0.483 255 F N 0.029 119.682 119.950 -0.495 0.000 2.668 255 F HA 0.840 5.367 4.527 -0.000 0.000 0.309 255 F C -2.114 173.625 175.800 -0.102 0.000 1.117 255 F CA -1.422 56.332 58.000 -0.411 0.000 0.951 255 F CB 1.085 39.777 39.000 -0.512 0.000 1.323 255 F HN 0.429 nan 8.300 nan 0.000 0.451 256 I N 3.456 124.049 120.570 0.037 0.000 2.474 256 I HA 0.330 4.500 4.170 -0.000 0.000 0.294 256 I C -1.139 174.992 176.117 0.022 0.000 1.005 256 I CA -0.766 60.481 61.300 -0.089 0.000 1.113 256 I CB 1.575 39.638 38.000 0.105 0.000 1.289 256 I HN 0.749 nan 8.210 nan 0.000 0.436 257 W N 4.947 126.213 121.300 -0.056 0.000 2.606 257 W HA 0.865 5.525 4.660 -0.000 0.000 0.332 257 W C -0.521 176.117 176.519 0.198 0.000 1.052 257 W CA -1.117 56.296 57.345 0.112 0.000 1.223 257 W CB 1.050 30.551 29.460 0.068 0.000 1.383 257 W HN 0.541 nan 8.180 nan 0.000 0.524 261 G N 0.694 109.492 108.800 -0.005 0.000 2.352 261 G HA2 0.416 4.376 3.960 -0.000 0.000 0.283 261 G HA3 0.416 4.376 3.960 -0.000 0.000 0.283 261 G C -0.099 174.790 174.900 -0.017 0.000 1.308 261 G CA 0.452 45.545 45.100 -0.012 0.000 0.892 261 G HN 1.920 nan 8.290 nan 0.000 0.504 262 E N -0.582 119.610 120.200 -0.012 0.000 2.489 262 E HA 0.197 4.547 4.350 -0.000 0.000 0.193 262 E C 0.620 177.202 176.600 -0.030 0.000 1.057 262 E CA 0.802 57.197 56.400 -0.008 0.000 0.866 262 E CB -0.151 29.556 29.700 0.012 0.000 0.916 262 E HN 0.588 nan 8.360 nan 0.000 0.500 263 N N -0.359 118.302 118.700 -0.065 0.000 2.825 263 N HA 0.078 4.818 4.740 -0.000 0.000 0.253 263 N C -0.932 174.463 175.510 -0.192 0.000 1.426 263 N CA -0.906 52.079 53.050 -0.109 0.000 0.851 263 N CB 1.007 39.429 38.487 -0.108 0.000 1.470 263 N HN -0.047 nan 8.380 nan 0.000 0.517 264 Q N 0.080 119.704 119.800 -0.293 0.000 2.182 264 Q HA 0.308 4.648 4.340 -0.000 0.000 0.305 264 Q C -0.807 174.553 176.000 -1.065 0.000 0.880 264 Q CA -0.335 55.122 55.803 -0.578 0.000 1.131 264 Q CB 1.111 29.662 28.738 -0.312 0.000 1.237 264 Q HN 0.400 nan 8.270 nan 0.000 0.447 265 V N 1.897 121.410 119.914 -0.669 0.000 2.284 265 V HA 0.116 4.236 4.120 -0.000 0.000 0.260 265 V C 0.624 176.437 176.094 -0.468 0.000 1.084 265 V CA 0.015 62.015 62.300 -0.500 0.000 0.894 265 V CB -0.593 31.098 31.823 -0.219 0.000 1.119 265 V HN 0.438 nan 8.190 nan 0.000 0.484 266 F N 1.857 121.779 119.950 -0.046 0.000 2.408 266 F HA -0.113 4.413 4.527 -0.000 0.000 0.300 266 F C 1.840 177.584 175.800 -0.093 0.000 1.090 266 F CA 0.982 58.930 58.000 -0.087 0.000 1.427 266 F CB -0.358 38.590 39.000 -0.087 0.000 1.070 266 F HN 0.630 nan 8.300 nan 0.000 0.549 267 D N -1.614 118.823 120.400 0.061 0.000 2.339 267 D HA -0.012 4.628 4.640 -0.000 0.000 0.217 267 D C 0.477 176.803 176.300 0.044 0.000 1.050 267 D CA -0.098 53.940 54.000 0.063 0.000 0.856 267 D CB -0.277 40.572 40.800 0.083 0.000 0.922 267 D HN 0.199 nan 8.370 nan 0.000 0.518 271 H N 0.681 119.773 119.070 0.037 0.000 2.764 271 H HA 0.436 4.992 4.556 -0.000 0.000 0.341 271 H C 0.177 175.513 175.328 0.013 0.000 1.072 271 H CA 0.025 56.095 56.048 0.036 0.000 1.444 271 H CB 1.111 30.882 29.762 0.016 0.000 1.458 271 H HN -0.012 nan 8.280 nan 0.000 0.572 272 V N 2.668 122.634 119.914 0.087 0.000 2.376 272 V HA 0.435 4.555 4.120 -0.000 0.000 0.287 272 V C 0.209 176.302 176.094 -0.001 0.000 1.015 272 V CA -1.071 61.242 62.300 0.023 0.000 0.834 272 V CB 1.197 33.002 31.823 -0.029 0.000 1.001 272 V HN 1.002 nan 8.190 nan 0.000 0.428 273 A N 3.821 126.641 122.820 -0.001 0.000 2.450 273 A HA 0.387 4.707 4.320 -0.000 0.000 0.255 273 A C 1.335 178.886 177.584 -0.056 0.000 1.096 273 A CA 0.273 52.294 52.037 -0.027 0.000 0.778 273 A CB 0.942 19.928 19.000 -0.022 0.000 1.031 273 A HN 0.962 nan 8.150 nan 0.000 0.494 274 V N 3.423 123.281 119.914 -0.092 0.000 2.546 274 V HA -0.274 3.846 4.120 -0.000 0.000 0.254 274 V C 2.440 178.483 176.094 -0.085 0.000 1.076 274 V CA 2.754 64.983 62.300 -0.119 0.000 1.087 274 V CB -0.731 30.976 31.823 -0.193 0.000 0.674 274 V HN 1.070 nan 8.190 nan 0.000 0.470 275 K N -0.612 119.747 120.400 -0.067 0.000 2.283 275 K HA -0.172 4.148 4.320 -0.000 0.000 0.202 275 K C 1.692 178.270 176.600 -0.036 0.000 1.048 275 K CA 1.851 58.108 56.287 -0.049 0.000 0.948 275 K CB -0.332 32.143 32.500 -0.042 0.000 0.742 275 K HN 0.556 nan 8.250 nan 0.000 0.458 276 E N 0.859 121.039 120.200 -0.034 0.000 2.152 276 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 276 E C 1.862 178.448 176.600 -0.023 0.000 0.983 276 E CA 0.595 56.981 56.400 -0.023 0.000 0.818 276 E CB 0.027 29.716 29.700 -0.018 0.000 0.758 276 E HN 0.276 nan 8.360 nan 0.000 0.467 277 I N 1.467 122.018 120.570 -0.031 0.000 2.315 277 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 277 I C 1.803 177.909 176.117 -0.018 0.000 1.117 277 I CA 0.554 61.838 61.300 -0.025 0.000 1.404 277 I CB -1.557 36.422 38.000 -0.036 0.000 1.071 277 I HN 0.229 nan 8.210 nan 0.000 0.419 278 C N 0.000 119.286 119.300 -0.023 0.000 2.653 278 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 278 C CA 0.000 59.008 59.018 -0.017 0.000 1.963 278 C CB 0.000 27.727 27.740 -0.022 0.000 2.134 278 C HN 0.000 nan 8.230 nan 0.000 0.568