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 3e13_1_X DATA FIRST_RESID 5 DATA SEQUENCE SELNIYSARH YNADFEIIKK FEEKTGIKVN HTQAKASELI KRLSLEGSNS DATA SEQUENCE PADIFITADI SNLTEAKNLG LLSPVSSKYL EEFIPAHLRD KDKEWFAITK DATA SEQUENCE RARIIAYNKN TNIDISKMKN YEDLAKAEFK GEIVMRSATA PYSKTLLASI DATA SEQUENCE IANDGNKEAK AWAKGVLENL ATNPKGGDRD QARQVFAGEA KFAVMNTYYI DATA SEQUENCE GLLKNSKNPK DVEVGNSLGI IFPNQDNRGT HINISGIAMT KSSKNQDAAK DATA SEQUENCE KFMEFMLSPE IQKILTDSNY EFPIRNDVEL SQTVKDFGTF KEDQIPVSKI DATA SEQUENCE AENIKEAVKI YDEVGFR 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.611 174.600 0.019 0.000 1.055 5 S CA 0.000 58.203 58.200 0.005 0.000 1.107 5 S CB 0.000 63.202 63.200 0.003 0.000 0.593 6 E N 0.404 120.621 120.200 0.027 0.000 2.299 6 E HA 0.628 4.972 4.350 -0.010 0.000 0.265 6 E C -1.822 174.803 176.600 0.041 0.000 0.911 6 E CA -0.680 55.741 56.400 0.034 0.000 0.789 6 E CB 2.528 32.243 29.700 0.024 0.000 1.246 6 E HN 0.232 nan 8.360 nan 0.000 0.427 7 L N 2.386 123.631 121.223 0.036 0.000 2.476 7 L HA 0.391 4.725 4.340 -0.010 0.000 0.269 7 L C -1.823 175.026 176.870 -0.034 0.000 0.965 7 L CA -0.466 54.373 54.840 -0.003 0.000 0.845 7 L CB 1.656 43.712 42.059 -0.005 0.000 1.259 7 L HN 0.343 nan 8.230 nan 0.000 0.403 8 N N 6.707 125.381 118.700 -0.042 0.000 2.457 8 N HA 0.481 5.215 4.740 -0.010 0.000 0.250 8 N C -0.962 174.525 175.510 -0.038 0.000 0.982 8 N CA -0.092 52.948 53.050 -0.017 0.000 0.941 8 N CB 1.725 40.198 38.487 -0.023 0.000 1.120 8 N HN 0.555 nan 8.380 nan 0.000 0.505 9 I N 2.816 123.405 120.570 0.032 0.000 2.354 9 I HA 0.221 4.385 4.170 -0.010 0.000 0.292 9 I C -0.689 175.596 176.117 0.280 0.000 0.989 9 I CA -0.759 60.582 61.300 0.068 0.000 1.188 9 I CB 0.792 38.797 38.000 0.007 0.000 1.342 9 I HN 0.207 nan 8.210 nan 0.000 0.457 10 Y N 4.427 124.764 120.300 0.061 0.000 2.353 10 Y HA 0.365 4.910 4.550 -0.010 0.000 0.340 10 Y C 0.461 176.461 175.900 0.166 0.000 0.972 10 Y CA -0.938 57.217 58.100 0.092 0.000 1.157 10 Y CB 1.633 40.176 38.460 0.138 0.000 1.157 10 Y HN 0.397 nan 8.280 nan 0.000 0.495 11 S N 1.956 117.746 115.700 0.150 0.000 2.561 11 S HA 0.723 5.187 4.470 -0.010 0.000 0.303 11 S C 0.257 174.889 174.600 0.052 0.000 1.110 11 S CA -0.223 58.030 58.200 0.089 0.000 1.034 11 S CB 0.958 64.216 63.200 0.097 0.000 1.010 11 S HN 0.711 nan 8.310 nan 0.000 0.482 12 A N 4.803 127.653 122.820 0.050 0.000 2.345 12 A HA 0.353 4.667 4.320 -0.010 0.000 0.225 12 A C 0.954 178.580 177.584 0.070 0.000 1.243 12 A CA -0.187 51.890 52.037 0.067 0.000 0.875 12 A CB -0.016 19.035 19.000 0.084 0.000 0.929 12 A HN 0.787 nan 8.150 nan 0.000 0.502 13 R N 0.675 121.153 120.500 -0.038 0.000 2.801 13 R HA 0.265 4.599 4.340 -0.010 0.000 0.273 13 R C -0.129 175.927 176.300 -0.406 0.000 1.080 13 R CA 0.391 56.313 56.100 -0.298 0.000 1.197 13 R CB 0.100 30.344 30.300 -0.094 0.000 1.109 13 R HN 0.682 nan 8.270 nan 0.000 0.535 14 H N -0.281 118.319 119.070 -0.784 0.000 3.229 14 H HA 0.194 4.744 4.556 -0.010 0.000 0.211 14 H C -1.392 173.538 175.328 -0.664 0.000 1.364 14 H CA -0.373 55.329 56.048 -0.576 0.000 1.270 14 H CB -0.429 29.112 29.762 -0.369 0.000 2.309 14 H HN 0.477 nan 8.280 nan 0.000 0.520 15 Y N 0.240 120.478 120.300 -0.103 0.000 2.442 15 Y HA 0.219 4.763 4.550 -0.010 0.000 0.344 15 Y C 0.870 176.601 175.900 -0.281 0.000 0.976 15 Y CA -1.103 56.924 58.100 -0.121 0.000 1.040 15 Y CB 1.560 39.915 38.460 -0.175 0.000 1.228 15 Y HN 0.018 nan 8.280 nan 0.000 0.451 16 N N 1.561 120.275 118.700 0.023 0.000 2.223 16 N HA -0.156 4.578 4.740 -0.010 0.000 0.185 16 N C 1.846 177.337 175.510 -0.033 0.000 1.016 16 N CA 1.435 54.479 53.050 -0.009 0.000 0.863 16 N CB -0.064 38.533 38.487 0.183 0.000 0.983 16 N HN 0.850 nan 8.380 nan 0.000 0.429 17 A N 0.542 123.358 122.820 -0.007 0.000 2.024 17 A HA -0.160 4.154 4.320 -0.010 0.000 0.220 17 A C 1.585 179.134 177.584 -0.058 0.000 1.164 17 A CA 1.665 53.684 52.037 -0.031 0.000 0.643 17 A CB -0.420 18.525 19.000 -0.092 0.000 0.806 17 A HN 0.165 nan 8.150 nan 0.000 0.451 18 D N -0.673 119.641 120.400 -0.143 0.000 2.178 18 D HA -0.103 4.531 4.640 -0.010 0.000 0.201 18 D C 1.520 177.765 176.300 -0.092 0.000 0.980 18 D CA 0.945 54.858 54.000 -0.146 0.000 0.842 18 D CB -0.459 40.210 40.800 -0.218 0.000 0.948 18 D HN 0.637 nan 8.370 nan 0.000 0.472 19 F N 1.047 120.998 119.950 0.002 0.000 2.134 19 F HA -0.144 4.377 4.527 -0.010 0.000 0.299 19 F C 2.502 178.319 175.800 0.028 0.000 1.097 19 F CA 0.853 58.847 58.000 -0.009 0.000 1.264 19 F CB -0.129 38.883 39.000 0.020 0.000 1.001 19 F HN -0.026 nan 8.300 nan 0.000 0.479 20 E N 1.288 121.619 120.200 0.217 0.000 2.051 20 E HA -0.221 4.123 4.350 -0.010 0.000 0.192 20 E C 2.168 178.860 176.600 0.153 0.000 0.991 20 E CA 1.512 58.001 56.400 0.149 0.000 0.799 20 E CB -0.243 29.514 29.700 0.094 0.000 0.748 20 E HN 0.444 nan 8.360 nan 0.000 0.449 21 I N 0.738 121.391 120.570 0.137 0.000 2.226 21 I HA -0.278 3.886 4.170 -0.010 0.000 0.245 21 I C 2.414 178.736 176.117 0.341 0.000 1.100 21 I CA 0.992 62.411 61.300 0.198 0.000 1.374 21 I CB -0.196 37.865 38.000 0.102 0.000 1.057 21 I HN 0.225 nan 8.210 nan 0.000 0.413 22 I N 0.455 121.190 120.570 0.276 0.000 2.252 22 I HA -0.262 3.902 4.170 -0.010 0.000 0.245 22 I C 2.522 178.802 176.117 0.272 0.000 1.102 22 I CA 1.319 62.805 61.300 0.309 0.000 1.385 22 I CB -0.301 37.795 38.000 0.159 0.000 1.064 22 I HN 0.125 nan 8.210 nan 0.000 0.414 23 K N 0.873 121.394 120.400 0.202 0.000 2.057 23 K HA -0.200 4.114 4.320 -0.010 0.000 0.207 23 K C 2.107 178.788 176.600 0.135 0.000 1.049 23 K CA 1.400 57.772 56.287 0.142 0.000 0.931 23 K CB -0.102 32.466 32.500 0.113 0.000 0.714 23 K HN 0.283 nan 8.250 nan 0.000 0.440 24 K N -0.053 120.465 120.400 0.196 0.000 2.097 24 K HA -0.153 4.161 4.320 -0.010 0.000 0.206 24 K C 1.955 178.617 176.600 0.102 0.000 1.049 24 K CA 1.240 57.655 56.287 0.213 0.000 0.933 24 K CB -0.208 32.495 32.500 0.339 0.000 0.717 24 K HN 0.066 nan 8.250 nan 0.000 0.442 25 F N 2.548 122.410 119.950 -0.147 0.000 2.134 25 F HA -0.165 4.357 4.527 -0.010 0.000 0.299 25 F C 1.888 177.520 175.800 -0.280 0.000 1.097 25 F CA 1.528 59.155 58.000 -0.621 0.000 1.264 25 F CB 0.009 38.772 39.000 -0.395 0.000 1.001 25 F HN 0.020 nan 8.300 nan 0.000 0.479 26 E N -0.005 120.155 120.200 -0.067 0.000 2.077 26 E HA -0.232 4.112 4.350 -0.010 0.000 0.193 26 E C 2.069 178.571 176.600 -0.163 0.000 0.989 26 E CA 1.677 58.015 56.400 -0.104 0.000 0.800 26 E CB -0.253 29.463 29.700 0.027 0.000 0.746 26 E HN 0.580 nan 8.360 nan 0.000 0.452 27 E N 0.851 120.989 120.200 -0.105 0.000 2.077 27 E HA -0.194 4.150 4.350 -0.010 0.000 0.193 27 E C 2.065 178.580 176.600 -0.141 0.000 0.989 27 E CA 0.891 57.239 56.400 -0.087 0.000 0.800 27 E CB -0.025 29.658 29.700 -0.028 0.000 0.746 27 E HN 0.076 nan 8.360 nan 0.000 0.452 28 K N 0.474 120.746 120.400 -0.215 0.000 2.057 28 K HA -0.119 4.195 4.320 -0.010 0.000 0.206 28 K C 2.096 178.514 176.600 -0.304 0.000 1.050 28 K CA 1.845 57.990 56.287 -0.236 0.000 0.935 28 K CB 0.062 32.406 32.500 -0.260 0.000 0.715 28 K HN 0.216 nan 8.250 nan 0.000 0.439 29 T N -4.466 109.803 114.554 -0.476 0.000 2.990 29 T HA 0.229 4.573 4.350 -0.010 0.000 0.250 29 T C 1.291 175.815 174.700 -0.293 0.000 1.041 29 T CA 0.520 62.348 62.100 -0.454 0.000 1.010 29 T CB 0.608 68.993 68.868 -0.806 0.000 1.003 29 T HN 0.367 nan 8.240 nan 0.000 0.499 30 G N 1.671 110.322 108.800 -0.248 0.000 2.162 30 G HA2 -0.220 3.734 3.960 -0.010 0.000 0.260 30 G HA3 -0.220 3.734 3.960 -0.010 0.000 0.260 30 G C 0.017 174.844 174.900 -0.121 0.000 0.976 30 G CA 0.231 45.242 45.100 -0.148 0.000 0.655 30 G HN 0.672 nan 8.290 nan 0.000 0.533 31 I N 0.526 120.995 120.570 -0.168 0.000 2.395 31 I HA 0.353 4.517 4.170 -0.010 0.000 0.289 31 I C 0.571 176.698 176.117 0.016 0.000 1.023 31 I CA -0.785 60.482 61.300 -0.055 0.000 1.350 31 I CB 1.348 39.349 38.000 0.001 0.000 1.409 31 I HN -0.002 nan 8.210 nan 0.000 0.507 32 K N 5.849 126.270 120.400 0.036 0.000 2.258 32 K HA 0.358 4.672 4.320 -0.010 0.000 0.284 32 K C -1.086 175.561 176.600 0.078 0.000 1.051 32 K CA -0.267 56.051 56.287 0.051 0.000 0.923 32 K CB 0.938 33.456 32.500 0.031 0.000 1.046 32 K HN 0.354 nan 8.250 nan 0.000 0.474 33 V N 5.469 125.439 119.914 0.093 0.000 2.407 33 V HA 0.275 4.389 4.120 -0.010 0.000 0.278 33 V C -0.390 175.750 176.094 0.076 0.000 1.037 33 V CA -0.909 61.431 62.300 0.067 0.000 0.900 33 V CB 1.260 33.115 31.823 0.053 0.000 0.983 33 V HN 0.754 nan 8.190 nan 0.000 0.459 34 N N 3.588 122.331 118.700 0.072 0.000 2.485 34 N HA 0.228 4.962 4.740 -0.010 0.000 0.243 34 N C -0.534 175.069 175.510 0.156 0.000 0.987 34 N CA -0.229 52.882 53.050 0.102 0.000 0.940 34 N CB 0.714 39.249 38.487 0.080 0.000 1.122 34 N HN 0.752 nan 8.380 nan 0.000 0.509 35 H N 1.786 120.898 119.070 0.069 0.000 2.556 35 H HA 0.276 4.826 4.556 -0.010 0.000 0.310 35 H C -0.834 174.554 175.328 0.100 0.000 1.057 35 H CA -0.144 55.958 56.048 0.091 0.000 1.264 35 H CB 0.847 30.691 29.762 0.135 0.000 1.404 35 H HN 0.225 nan 8.280 nan 0.000 0.462 36 T N 5.649 120.102 114.554 -0.170 0.000 2.772 36 T HA 0.117 4.461 4.350 -0.010 0.000 0.288 36 T C -0.255 174.242 174.700 -0.339 0.000 0.994 36 T CA -0.511 61.461 62.100 -0.213 0.000 0.951 36 T CB 1.445 70.193 68.868 -0.199 0.000 0.933 36 T HN 0.609 nan 8.240 nan 0.000 0.447 37 Q N 2.214 121.847 119.800 -0.278 0.000 2.316 37 Q HA 0.733 5.067 4.340 -0.010 0.000 0.264 37 Q C -1.212 174.725 176.000 -0.105 0.000 0.987 37 Q CA -0.607 55.082 55.803 -0.191 0.000 0.852 37 Q CB 1.213 29.886 28.738 -0.109 0.000 1.287 37 Q HN 0.837 nan 8.270 nan 0.000 0.448 38 A N 3.240 126.018 122.820 -0.070 0.000 2.536 38 A HA 0.480 4.794 4.320 -0.010 0.000 0.293 38 A C -1.476 176.101 177.584 -0.011 0.000 1.119 38 A CA -0.933 51.073 52.037 -0.051 0.000 0.654 38 A CB 1.060 20.007 19.000 -0.088 0.000 1.291 38 A HN 0.713 nan 8.150 nan 0.000 0.439 39 K N 0.352 120.740 120.400 -0.019 0.000 2.414 39 K HA 0.354 4.668 4.320 -0.010 0.000 0.272 39 K C 1.366 177.991 176.600 0.042 0.000 0.993 39 K CA 0.404 56.687 56.287 -0.008 0.000 0.964 39 K CB 0.795 33.276 32.500 -0.032 0.000 0.925 39 K HN 0.785 nan 8.250 nan 0.000 0.487 40 A N 2.014 124.878 122.820 0.073 0.000 1.908 40 A HA -0.218 4.096 4.320 -0.010 0.000 0.218 40 A C 2.181 179.843 177.584 0.130 0.000 1.181 40 A CA 2.226 54.367 52.037 0.174 0.000 0.627 40 A CB -0.796 18.309 19.000 0.176 0.000 0.818 40 A HN 0.849 nan 8.150 nan 0.000 0.445 41 S N 0.056 115.790 115.700 0.057 0.000 2.382 41 S HA -0.218 4.246 4.470 -0.010 0.000 0.228 41 S C 1.665 176.270 174.600 0.008 0.000 1.027 41 S CA 1.468 59.685 58.200 0.029 0.000 0.991 41 S CB -0.540 62.665 63.200 0.007 0.000 0.823 41 S HN 0.700 nan 8.310 nan 0.000 0.469 42 E N 1.364 121.563 120.200 -0.001 0.000 2.072 42 E HA 0.011 4.355 4.350 -0.010 0.000 0.191 42 E C 2.168 178.744 176.600 -0.040 0.000 0.985 42 E CA 1.167 57.551 56.400 -0.026 0.000 0.801 42 E CB -0.370 29.307 29.700 -0.039 0.000 0.750 42 E HN 0.509 nan 8.360 nan 0.000 0.452 43 L N 0.722 121.934 121.223 -0.018 0.000 2.093 43 L HA -0.154 4.180 4.340 -0.010 0.000 0.208 43 L C 2.472 179.274 176.870 -0.114 0.000 1.085 43 L CA 0.850 55.666 54.840 -0.040 0.000 0.755 43 L CB -0.327 41.797 42.059 0.108 0.000 0.904 43 L HN 0.135 nan 8.230 nan 0.000 0.435 44 I N -0.044 120.451 120.570 -0.125 0.000 2.252 44 I HA -0.299 3.865 4.170 -0.010 0.000 0.245 44 I C 2.690 178.752 176.117 -0.091 0.000 1.102 44 I CA 1.273 62.468 61.300 -0.175 0.000 1.385 44 I CB -0.234 37.718 38.000 -0.079 0.000 1.064 44 I HN 0.224 nan 8.210 nan 0.000 0.414 45 K N 1.223 121.594 120.400 -0.049 0.000 2.026 45 K HA -0.237 4.077 4.320 -0.010 0.000 0.208 45 K C 2.367 178.951 176.600 -0.027 0.000 1.048 45 K CA 1.469 57.737 56.287 -0.031 0.000 0.929 45 K CB -0.095 32.392 32.500 -0.022 0.000 0.713 45 K HN 0.079 nan 8.250 nan 0.000 0.439 46 R N 0.586 121.069 120.500 -0.027 0.000 2.073 46 R HA -0.111 4.223 4.340 -0.010 0.000 0.234 46 R C 2.298 178.621 176.300 0.038 0.000 1.134 46 R CA 1.594 57.695 56.100 0.002 0.000 0.952 46 R CB -0.341 29.946 30.300 -0.021 0.000 0.850 46 R HN 0.219 nan 8.270 nan 0.000 0.433 47 L N 0.239 121.475 121.223 0.022 0.000 2.079 47 L HA -0.202 4.132 4.340 -0.010 0.000 0.210 47 L C 2.527 179.378 176.870 -0.033 0.000 1.081 47 L CA 1.486 56.316 54.840 -0.016 0.000 0.752 47 L CB -0.339 41.639 42.059 -0.134 0.000 0.896 47 L HN 0.245 nan 8.230 nan 0.000 0.433 48 S N -0.053 115.624 115.700 -0.038 0.000 2.356 48 S HA -0.134 4.330 4.470 -0.010 0.000 0.223 48 S C 1.949 176.542 174.600 -0.012 0.000 1.032 48 S CA 1.238 59.422 58.200 -0.025 0.000 1.005 48 S CB -0.289 62.897 63.200 -0.023 0.000 0.867 48 S HN 0.283 nan 8.310 nan 0.000 0.449 49 L N 1.104 122.324 121.223 -0.006 0.000 2.093 49 L HA -0.082 4.252 4.340 -0.010 0.000 0.208 49 L C 2.490 179.363 176.870 0.005 0.000 1.085 49 L CA 1.180 56.020 54.840 0.000 0.000 0.755 49 L CB -0.458 41.601 42.059 0.000 0.000 0.904 49 L HN 0.329 nan 8.230 nan 0.000 0.435 50 E N -0.300 119.908 120.200 0.013 0.000 2.152 50 E HA -0.002 4.342 4.350 -0.010 0.000 0.192 50 E C 1.472 178.073 176.600 0.003 0.000 0.983 50 E CA 0.454 56.864 56.400 0.018 0.000 0.818 50 E CB -0.061 29.666 29.700 0.045 0.000 0.758 50 E HN 0.496 nan 8.360 nan 0.000 0.467 51 G N 1.178 109.974 108.800 -0.007 0.000 2.596 51 G HA2 -0.458 3.496 3.960 -0.010 0.000 0.295 51 G HA3 -0.458 3.496 3.960 -0.010 0.000 0.295 51 G C 1.088 175.978 174.900 -0.017 0.000 1.240 51 G CA 1.105 46.197 45.100 -0.012 0.000 0.985 51 G HN 0.431 nan 8.290 nan 0.000 0.555 52 S N 0.025 115.719 115.700 -0.011 0.000 2.442 52 S HA -0.082 4.382 4.470 -0.010 0.000 0.236 52 S C 1.711 176.303 174.600 -0.013 0.000 1.007 52 S CA 1.926 60.119 58.200 -0.012 0.000 0.965 52 S CB -0.294 62.903 63.200 -0.006 0.000 0.773 52 S HN 0.690 nan 8.310 nan 0.000 0.504 53 N N 1.398 120.093 118.700 -0.009 0.000 2.515 53 N HA 0.146 4.880 4.740 -0.010 0.000 0.185 53 N C 0.310 175.815 175.510 -0.008 0.000 1.109 53 N CA 0.243 53.290 53.050 -0.005 0.000 0.903 53 N CB 0.028 38.516 38.487 0.002 0.000 0.969 53 N HN 0.313 nan 8.380 nan 0.000 0.450 54 S N 0.913 116.601 115.700 -0.020 0.000 2.549 54 S HA 0.067 4.531 4.470 -0.010 0.000 0.286 54 S C -1.491 173.074 174.600 -0.059 0.000 1.314 54 S CA -1.365 56.816 58.200 -0.033 0.000 1.062 54 S CB 0.687 63.836 63.200 -0.084 0.000 0.865 54 S HN 0.076 nan 8.310 nan 0.000 0.498 55 P HA 0.127 nan 4.420 nan 0.000 0.229 55 P C 0.094 177.306 177.300 -0.146 0.000 1.160 55 P CA 0.306 63.375 63.100 -0.051 0.000 0.777 55 P CB -0.223 31.485 31.700 0.013 0.000 0.814 56 A N 0.921 123.531 122.820 -0.350 0.000 2.587 56 A HA -0.051 4.263 4.320 -0.010 0.000 0.235 56 A C 1.068 178.492 177.584 -0.266 0.000 1.044 56 A CA 0.733 52.438 52.037 -0.554 0.000 0.754 56 A CB -0.133 18.228 19.000 -1.066 0.000 0.968 56 A HN 0.075 nan 8.150 nan 0.000 0.509 57 D N 0.334 120.623 120.400 -0.186 0.000 2.422 57 D HA 0.195 4.829 4.640 -0.010 0.000 0.218 57 D C 0.089 176.363 176.300 -0.043 0.000 1.047 57 D CA 0.711 54.657 54.000 -0.089 0.000 0.885 57 D CB 0.432 41.197 40.800 -0.059 0.000 1.035 57 D HN 0.392 nan 8.370 nan 0.000 0.502 58 I N 0.770 121.312 120.570 -0.047 0.000 2.686 58 I HA 0.255 4.419 4.170 -0.010 0.000 0.295 58 I C -1.331 174.886 176.117 0.166 0.000 1.114 58 I CA -0.726 60.608 61.300 0.056 0.000 1.038 58 I CB 2.609 40.604 38.000 -0.007 0.000 1.238 58 I HN -0.229 nan 8.210 nan 0.000 0.420 59 F N 7.172 127.156 119.950 0.057 0.000 2.449 59 F HA 0.633 5.154 4.527 -0.010 0.000 0.342 59 F C -0.734 175.146 175.800 0.134 0.000 1.127 59 F CA -1.141 56.919 58.000 0.101 0.000 0.975 59 F CB 0.955 40.013 39.000 0.097 0.000 1.146 59 F HN 0.182 nan 8.300 nan 0.000 0.444 60 I N 5.522 126.025 120.570 -0.113 0.000 2.433 60 I HA 0.461 4.625 4.170 -0.010 0.000 0.292 60 I C -0.081 175.783 176.117 -0.421 0.000 1.001 60 I CA -0.605 60.586 61.300 -0.181 0.000 1.119 60 I CB 2.159 40.184 38.000 0.041 0.000 1.289 60 I HN 0.659 nan 8.210 nan 0.000 0.438 61 T N 1.530 115.859 114.554 -0.375 0.000 2.926 61 T HA 0.717 5.061 4.350 -0.010 0.000 0.289 61 T C 0.040 174.699 174.700 -0.068 0.000 1.054 61 T CA -0.722 61.208 62.100 -0.285 0.000 1.015 61 T CB 2.089 70.753 68.868 -0.340 0.000 1.167 61 T HN 0.597 nan 8.240 nan 0.000 0.526 62 A N 0.558 123.407 122.820 0.049 0.000 2.713 62 A HA 0.608 4.922 4.320 -0.010 0.000 0.296 62 A C -0.064 177.680 177.584 0.267 0.000 1.255 62 A CA -0.250 51.904 52.037 0.195 0.000 0.955 62 A CB -0.993 18.241 19.000 0.390 0.000 1.149 62 A HN 0.922 nan 8.150 nan 0.000 0.538 63 D N -1.625 118.840 120.400 0.108 0.000 2.878 63 D HA 0.234 4.868 4.640 -0.010 0.000 0.211 63 D C 0.454 176.722 176.300 -0.053 0.000 1.271 63 D CA -0.566 53.493 54.000 0.098 0.000 0.845 63 D CB 0.728 41.611 40.800 0.139 0.000 1.679 63 D HN -0.086 nan 8.370 nan 0.000 0.536 64 I N 2.545 123.056 120.570 -0.097 0.000 2.179 64 I HA -0.124 4.040 4.170 -0.010 0.000 0.242 64 I C 1.574 177.522 176.117 -0.281 0.000 1.088 64 I CA 1.762 62.887 61.300 -0.292 0.000 1.357 64 I CB -0.311 37.513 38.000 -0.294 0.000 1.051 64 I HN 0.449 nan 8.210 nan 0.000 0.409 65 S N 0.601 116.228 115.700 -0.121 0.000 2.402 65 S HA -0.138 4.326 4.470 -0.010 0.000 0.229 65 S C 1.719 176.291 174.600 -0.047 0.000 1.021 65 S CA 1.551 59.701 58.200 -0.082 0.000 0.974 65 S CB -0.835 62.357 63.200 -0.013 0.000 0.800 65 S HN 0.615 nan 8.310 nan 0.000 0.484 66 N N 1.337 120.029 118.700 -0.012 0.000 2.120 66 N HA -0.033 4.701 4.740 -0.010 0.000 0.188 66 N C 1.580 177.167 175.510 0.128 0.000 1.024 66 N CA 1.024 54.122 53.050 0.080 0.000 0.852 66 N CB -0.315 38.229 38.487 0.095 0.000 1.003 66 N HN 0.275 nan 8.380 nan 0.000 0.424 67 L N 0.438 121.632 121.223 -0.049 0.000 2.017 67 L HA -0.160 4.174 4.340 -0.010 0.000 0.208 67 L C 2.798 179.633 176.870 -0.058 0.000 1.073 67 L CA 1.410 56.218 54.840 -0.053 0.000 0.745 67 L CB -1.015 40.841 42.059 -0.339 0.000 0.894 67 L HN 0.409 nan 8.230 nan 0.000 0.432 68 T N -3.321 111.105 114.554 -0.213 0.000 2.821 68 T HA -0.173 4.171 4.350 -0.010 0.000 0.267 68 T C 1.603 176.324 174.700 0.036 0.000 1.046 68 T CA 1.183 63.240 62.100 -0.071 0.000 1.139 68 T CB -0.311 68.496 68.868 -0.101 0.000 0.871 68 T HN 0.352 nan 8.240 nan 0.000 0.454 69 E N 1.588 121.809 120.200 0.036 0.000 2.058 69 E HA -0.048 4.296 4.350 -0.010 0.000 0.194 69 E C 2.679 179.324 176.600 0.074 0.000 0.997 69 E CA 1.142 57.576 56.400 0.057 0.000 0.801 69 E CB -0.415 29.322 29.700 0.062 0.000 0.746 69 E HN 0.684 nan 8.360 nan 0.000 0.450 70 A N 1.694 124.585 122.820 0.120 0.000 1.902 70 A HA -0.254 4.060 4.320 -0.010 0.000 0.217 70 A C 2.067 179.714 177.584 0.104 0.000 1.181 70 A CA 1.753 53.850 52.037 0.099 0.000 0.623 70 A CB -0.443 18.664 19.000 0.179 0.000 0.818 70 A HN 0.096 nan 8.150 nan 0.000 0.443 71 K N -0.424 120.066 120.400 0.151 0.000 2.032 71 K HA -0.207 4.107 4.320 -0.010 0.000 0.209 71 K C 1.353 178.014 176.600 0.101 0.000 1.048 71 K CA 1.804 58.183 56.287 0.155 0.000 0.927 71 K CB -0.224 32.416 32.500 0.232 0.000 0.712 71 K HN 0.428 nan 8.250 nan 0.000 0.441 72 N N 0.690 119.442 118.700 0.086 0.000 2.457 72 N HA -0.047 4.687 4.740 -0.010 0.000 0.180 72 N C 1.357 176.893 175.510 0.044 0.000 1.050 72 N CA 0.587 53.675 53.050 0.062 0.000 0.906 72 N CB 0.087 38.607 38.487 0.056 0.000 0.968 72 N HN 0.240 nan 8.380 nan 0.000 0.445 73 L N -0.337 120.910 121.223 0.039 0.000 2.599 73 L HA 0.153 4.487 4.340 -0.010 0.000 0.230 73 L C 0.967 177.848 176.870 0.019 0.000 1.141 73 L CA 0.105 54.958 54.840 0.021 0.000 0.877 73 L CB -0.310 41.754 42.059 0.008 0.000 1.009 73 L HN 0.174 nan 8.230 nan 0.000 0.447 74 G N 0.076 108.894 108.800 0.031 0.000 2.160 74 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.244 74 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.244 74 G C 0.586 175.500 174.900 0.023 0.000 1.022 74 G CA 0.202 45.319 45.100 0.029 0.000 0.741 74 G HN 0.350 nan 8.290 nan 0.000 0.508 75 L N -1.019 120.219 121.223 0.024 0.000 2.585 75 L HA 0.435 4.769 4.340 -0.010 0.000 0.226 75 L C 1.340 178.227 176.870 0.029 0.000 1.113 75 L CA 0.233 55.075 54.840 0.002 0.000 0.876 75 L CB 0.003 42.037 42.059 -0.041 0.000 1.072 75 L HN 0.227 nan 8.230 nan 0.000 0.468 76 L N -1.805 119.460 121.223 0.070 0.000 2.286 76 L HA 0.531 4.865 4.340 -0.010 0.000 0.265 76 L C -0.188 176.736 176.870 0.090 0.000 1.012 76 L CA -0.457 54.447 54.840 0.106 0.000 0.818 76 L CB 1.951 44.114 42.059 0.174 0.000 1.337 76 L HN -0.230 nan 8.230 nan 0.000 0.438 77 S N 0.416 116.178 115.700 0.104 0.000 2.536 77 S HA 0.620 5.084 4.470 -0.010 0.000 0.287 77 S C -2.697 171.969 174.600 0.111 0.000 1.101 77 S CA -1.276 56.975 58.200 0.085 0.000 0.950 77 S CB 2.098 65.340 63.200 0.070 0.000 1.056 77 S HN 0.288 nan 8.310 nan 0.000 0.481 78 P HA 0.296 nan 4.420 nan 0.000 0.275 78 P C -1.224 176.156 177.300 0.133 0.000 1.228 78 P CA -0.343 62.822 63.100 0.109 0.000 0.786 78 P CB 0.677 32.414 31.700 0.061 0.000 0.927 79 V N 1.976 122.017 119.914 0.211 0.000 2.483 79 V HA 0.284 4.398 4.120 -0.010 0.000 0.297 79 V C 0.289 176.472 176.094 0.149 0.000 1.027 79 V CA -0.373 62.014 62.300 0.145 0.000 0.855 79 V CB 1.652 33.518 31.823 0.071 0.000 0.995 79 V HN 0.605 nan 8.190 nan 0.000 0.424 80 S N 3.578 119.323 115.700 0.075 0.000 2.474 80 S HA 0.511 4.975 4.470 -0.010 0.000 0.320 80 S C -0.245 174.370 174.600 0.026 0.000 1.067 80 S CA -0.261 57.975 58.200 0.061 0.000 1.127 80 S CB 0.610 63.836 63.200 0.044 0.000 0.971 80 S HN 0.858 nan 8.310 nan 0.000 0.472 81 S N 4.307 120.012 115.700 0.009 0.000 2.605 81 S HA 0.422 4.886 4.470 -0.010 0.000 0.308 81 S C 0.805 175.418 174.600 0.021 0.000 1.113 81 S CA -0.744 57.457 58.200 0.002 0.000 1.049 81 S CB 0.958 64.124 63.200 -0.057 0.000 1.001 81 S HN 0.772 nan 8.310 nan 0.000 0.480 82 K N 2.892 123.313 120.400 0.035 0.000 2.147 82 K HA -0.122 4.192 4.320 -0.010 0.000 0.205 82 K C 1.191 177.791 176.600 -0.001 0.000 1.049 82 K CA 1.445 57.737 56.287 0.009 0.000 0.936 82 K CB -0.234 32.273 32.500 0.011 0.000 0.722 82 K HN 0.787 nan 8.250 nan 0.000 0.446 83 Y N 1.604 121.890 120.300 -0.023 0.000 2.114 83 Y HA -0.197 4.347 4.550 -0.010 0.000 0.284 83 Y C 1.882 177.812 175.900 0.050 0.000 1.143 83 Y CA 1.416 59.542 58.100 0.044 0.000 1.135 83 Y CB -0.087 38.423 38.460 0.083 0.000 0.980 83 Y HN -0.084 nan 8.280 nan 0.000 0.499 84 L N -0.175 121.104 121.223 0.092 0.000 2.083 84 L HA -0.213 4.121 4.340 -0.010 0.000 0.209 84 L C 2.143 179.005 176.870 -0.014 0.000 1.083 84 L CA 1.696 56.538 54.840 0.002 0.000 0.752 84 L CB -0.520 41.413 42.059 -0.210 0.000 0.899 84 L HN 0.306 nan 8.230 nan 0.000 0.433 85 E N -0.263 119.915 120.200 -0.037 0.000 2.216 85 E HA -0.217 4.127 4.350 -0.010 0.000 0.192 85 E C 1.971 178.474 176.600 -0.161 0.000 0.988 85 E CA 0.665 57.037 56.400 -0.046 0.000 0.834 85 E CB 0.122 29.807 29.700 -0.026 0.000 0.772 85 E HN 0.454 nan 8.360 nan 0.000 0.479 86 E N -0.016 119.994 120.200 -0.316 0.000 2.107 86 E HA -0.109 4.235 4.350 -0.010 0.000 0.191 86 E C 1.166 177.367 176.600 -0.665 0.000 0.982 86 E CA 0.848 56.897 56.400 -0.585 0.000 0.809 86 E CB 0.123 29.268 29.700 -0.924 0.000 0.756 86 E HN 0.224 nan 8.360 nan 0.000 0.459 87 F N -0.021 119.793 119.950 -0.226 0.000 2.717 87 F HA 0.310 4.831 4.527 -0.010 0.000 0.295 87 F C 0.523 176.248 175.800 -0.124 0.000 1.117 87 F CA -0.357 57.517 58.000 -0.211 0.000 1.361 87 F CB 0.773 39.569 39.000 -0.339 0.000 1.112 87 F HN -0.133 nan 8.300 nan 0.000 0.594 88 I N 2.323 122.916 120.570 0.040 0.000 2.321 88 I HA 0.262 4.426 4.170 -0.010 0.000 0.291 88 I C -2.360 173.738 176.117 -0.032 0.000 0.998 88 I CA -2.271 59.045 61.300 0.026 0.000 1.227 88 I CB 0.881 38.936 38.000 0.092 0.000 1.368 88 I HN -0.309 nan 8.210 nan 0.000 0.466 89 P HA 0.005 nan 4.420 nan 0.000 0.266 89 P C 0.515 177.735 177.300 -0.134 0.000 1.195 89 P CA -0.028 63.010 63.100 -0.102 0.000 0.768 89 P CB 0.864 32.465 31.700 -0.165 0.000 0.838 90 A N 3.386 126.181 122.820 -0.042 0.000 1.978 90 A HA -0.231 4.083 4.320 -0.010 0.000 0.220 90 A C 1.746 179.311 177.584 -0.032 0.000 1.170 90 A CA 1.624 53.636 52.037 -0.042 0.000 0.636 90 A CB -1.529 17.467 19.000 -0.006 0.000 0.810 90 A HN 0.791 nan 8.150 nan 0.000 0.448 91 H N -1.276 117.791 119.070 -0.005 0.000 2.563 91 H HA 0.183 4.733 4.556 -0.010 0.000 0.272 91 H C 0.900 176.276 175.328 0.080 0.000 1.005 91 H CA 0.951 57.014 56.048 0.026 0.000 1.171 91 H CB -0.321 29.452 29.762 0.018 0.000 1.351 91 H HN 0.464 nan 8.280 nan 0.000 0.602 92 L N 1.154 122.238 121.223 -0.232 0.000 3.122 92 L HA 0.295 4.629 4.340 -0.010 0.000 0.274 92 L C 0.173 177.088 176.870 0.075 0.000 1.222 92 L CA -0.316 54.486 54.840 -0.063 0.000 1.028 92 L CB 0.335 42.275 42.059 -0.199 0.000 1.386 92 L HN 0.188 nan 8.230 nan 0.000 0.578 93 R N -2.268 118.142 120.500 -0.151 0.000 2.739 93 R HA 0.442 4.776 4.340 -0.010 0.000 0.271 93 R C -1.336 174.239 176.300 -1.209 0.000 1.010 93 R CA -0.955 54.772 56.100 -0.622 0.000 0.897 93 R CB 1.292 31.375 30.300 -0.361 0.000 1.236 93 R HN -0.239 nan 8.270 nan 0.000 0.466 94 D N 1.261 120.406 120.400 -2.092 0.000 2.425 94 D HA -0.009 4.625 4.640 -0.010 0.000 0.247 94 D C 0.910 176.754 176.300 -0.760 0.000 1.147 94 D CA -0.076 52.933 54.000 -1.651 0.000 0.879 94 D CB 1.381 41.069 40.800 -1.853 0.000 1.179 94 D HN 0.632 nan 8.370 nan 0.000 0.456 95 K N 2.371 122.521 120.400 -0.417 0.000 2.152 95 K HA -0.160 4.154 4.320 -0.010 0.000 0.206 95 K C 0.291 176.765 176.600 -0.211 0.000 1.048 95 K CA 1.223 57.369 56.287 -0.235 0.000 0.933 95 K CB 0.095 32.522 32.500 -0.122 0.000 0.721 95 K HN 0.295 nan 8.250 nan 0.000 0.447 96 D N 1.132 121.390 120.400 -0.236 0.000 2.328 96 D HA 0.052 4.686 4.640 -0.010 0.000 0.221 96 D C -0.349 175.840 176.300 -0.185 0.000 1.072 96 D CA 0.197 54.102 54.000 -0.158 0.000 0.850 96 D CB 0.369 41.113 40.800 -0.093 0.000 0.922 96 D HN 0.255 nan 8.370 nan 0.000 0.516 97 K N 0.050 120.246 120.400 -0.340 0.000 3.230 97 K HA -0.204 4.110 4.320 -0.010 0.000 0.285 97 K C 0.466 176.942 176.600 -0.207 0.000 1.196 97 K CA 0.596 56.714 56.287 -0.281 0.000 0.838 97 K CB -1.376 31.138 32.500 0.024 0.000 1.262 97 K HN 0.299 nan 8.250 nan 0.000 0.492 98 E N -0.278 119.710 120.200 -0.353 0.000 2.460 98 E HA 0.031 4.375 4.350 -0.010 0.000 0.200 98 E C 0.412 177.019 176.600 0.012 0.000 1.011 98 E CA 0.324 56.689 56.400 -0.060 0.000 0.912 98 E CB 0.376 30.106 29.700 0.050 0.000 0.953 98 E HN 0.465 nan 8.360 nan 0.000 0.494 99 W N -0.390 120.682 121.300 -0.379 0.000 3.167 99 W HA 0.582 5.237 4.660 -0.009 0.000 0.324 99 W C -1.852 174.271 176.519 -0.659 0.000 1.230 99 W CA -0.980 56.223 57.345 -0.236 0.000 1.184 99 W CB 0.485 29.899 29.460 -0.076 0.000 1.414 99 W HN -0.304 nan 8.180 nan 0.000 0.551 100 F N 1.473 121.664 119.950 0.401 0.000 2.588 100 F HA 0.566 5.087 4.527 -0.010 0.000 0.314 100 F C 0.434 176.388 175.800 0.256 0.000 1.134 100 F CA -0.932 57.199 58.000 0.219 0.000 0.961 100 F CB 1.767 40.825 39.000 0.096 0.000 1.239 100 F HN 0.571 nan 8.300 nan 0.000 0.448 101 A N 2.922 125.965 122.820 0.371 0.000 2.388 101 A HA 0.574 4.888 4.320 -0.010 0.000 0.257 101 A C 0.854 178.531 177.584 0.156 0.000 1.095 101 A CA -0.223 51.949 52.037 0.224 0.000 0.791 101 A CB 0.115 19.210 19.000 0.158 0.000 1.029 101 A HN 0.951 nan 8.150 nan 0.000 0.489 102 I N -0.500 120.124 120.570 0.090 0.000 3.939 102 I HA 0.259 4.423 4.170 -0.010 0.000 0.313 102 I C 0.618 176.728 176.117 -0.012 0.000 1.274 102 I CA 0.644 61.961 61.300 0.029 0.000 1.301 102 I CB 0.192 38.194 38.000 0.004 0.000 1.105 102 I HN 0.598 nan 8.210 nan 0.000 0.427 103 T N -1.080 113.470 114.554 -0.007 0.000 2.816 103 T HA 0.546 4.890 4.350 -0.010 0.000 0.299 103 T C -0.936 173.788 174.700 0.039 0.000 1.230 103 T CA -0.876 61.217 62.100 -0.012 0.000 1.007 103 T CB 2.569 71.376 68.868 -0.101 0.000 1.289 103 T HN 0.122 nan 8.240 nan 0.000 0.508 104 K N 0.640 121.111 120.400 0.117 0.000 2.208 104 K HA 0.799 5.113 4.320 -0.010 0.000 0.247 104 K C -0.327 176.467 176.600 0.322 0.000 0.953 104 K CA -1.103 55.299 56.287 0.191 0.000 0.837 104 K CB 1.417 34.042 32.500 0.208 0.000 1.131 104 K HN 0.759 nan 8.250 nan 0.000 0.431 105 R N 0.041 120.724 120.500 0.306 0.000 2.707 105 R HA 0.738 5.072 4.340 -0.010 0.000 0.272 105 R C -1.722 174.778 176.300 0.332 0.000 1.011 105 R CA -1.019 55.308 56.100 0.378 0.000 0.893 105 R CB 1.562 32.031 30.300 0.282 0.000 1.233 105 R HN 0.590 nan 8.270 nan 0.000 0.464 106 A N 1.903 124.941 122.820 0.364 0.000 2.342 106 A HA 0.611 4.925 4.320 -0.010 0.000 0.323 106 A C -0.633 177.036 177.584 0.141 0.000 1.125 106 A CA -0.907 51.290 52.037 0.267 0.000 0.785 106 A CB 1.310 20.504 19.000 0.323 0.000 1.221 106 A HN 0.710 nan 8.150 nan 0.000 0.463 107 R N 2.049 122.669 120.500 0.200 0.000 2.204 107 R HA 0.492 4.826 4.340 -0.010 0.000 0.341 107 R C -0.506 175.933 176.300 0.232 0.000 1.035 107 R CA -0.277 55.938 56.100 0.191 0.000 0.887 107 R CB -0.056 30.413 30.300 0.282 0.000 1.114 107 R HN 0.750 nan 8.270 nan 0.000 0.473 108 I N 1.233 121.840 120.570 0.062 0.000 3.436 108 I HA 0.566 4.730 4.170 -0.010 0.000 0.296 108 I C -0.611 175.493 176.117 -0.020 0.000 1.143 108 I CA -1.084 60.193 61.300 -0.039 0.000 1.009 108 I CB 1.019 38.825 38.000 -0.324 0.000 1.301 108 I HN 0.371 nan 8.210 nan 0.000 0.503 109 I N 2.003 122.524 120.570 -0.082 0.000 2.362 109 I HA 0.680 4.844 4.170 -0.010 0.000 0.289 109 I C -0.188 175.945 176.117 0.026 0.000 0.994 109 I CA -0.680 60.615 61.300 -0.007 0.000 1.158 109 I CB 1.472 39.435 38.000 -0.062 0.000 1.315 109 I HN 0.825 nan 8.210 nan 0.000 0.451 110 A N 6.816 129.667 122.820 0.052 0.000 2.312 110 A HA 0.768 5.082 4.320 -0.010 0.000 0.326 110 A C -0.974 176.699 177.584 0.147 0.000 1.172 110 A CA -0.304 51.733 52.037 0.001 0.000 0.821 110 A CB 0.598 19.539 19.000 -0.098 0.000 1.166 110 A HN 0.711 nan 8.150 nan 0.000 0.493 111 Y N -0.059 120.242 120.300 0.001 0.000 2.662 111 Y HA 0.628 5.172 4.550 -0.011 0.000 0.335 111 Y C -0.231 175.625 175.900 -0.073 0.000 1.066 111 Y CA -1.437 56.618 58.100 -0.075 0.000 1.116 111 Y CB 1.212 39.630 38.460 -0.069 0.000 1.308 111 Y HN 0.592 nan 8.280 nan 0.000 0.502 112 N N 1.266 119.966 118.700 -0.001 0.000 2.439 112 N HA 0.122 4.856 4.740 -0.010 0.000 0.243 112 N C 0.394 175.922 175.510 0.031 0.000 1.088 112 N CA -0.546 52.478 53.050 -0.042 0.000 0.940 112 N CB 0.580 39.047 38.487 -0.034 0.000 1.180 112 N HN 0.781 nan 8.380 nan 0.000 0.505 113 K N 1.954 122.293 120.400 -0.100 0.000 2.525 113 K HA 0.036 4.350 4.320 -0.010 0.000 0.192 113 K C -0.083 176.546 176.600 0.048 0.000 1.029 113 K CA 0.538 56.835 56.287 0.016 0.000 1.029 113 K CB 0.187 32.619 32.500 -0.113 0.000 0.814 113 K HN 0.394 nan 8.250 nan 0.000 0.503 114 N N 1.827 120.540 118.700 0.022 0.000 2.313 114 N HA -0.005 4.729 4.740 -0.010 0.000 0.207 114 N C -0.332 175.184 175.510 0.009 0.000 1.141 114 N CA 0.511 53.572 53.050 0.018 0.000 0.830 114 N CB 0.880 39.377 38.487 0.015 0.000 1.008 114 N HN 0.474 nan 8.380 nan 0.000 0.481 115 T N -2.457 112.112 114.554 0.026 0.000 2.930 115 T HA 0.386 4.730 4.350 -0.010 0.000 0.290 115 T C -0.326 174.396 174.700 0.036 0.000 1.052 115 T CA -0.954 61.153 62.100 0.013 0.000 1.017 115 T CB 1.645 70.506 68.868 -0.011 0.000 1.137 115 T HN -0.171 nan 8.240 nan 0.000 0.511 116 N N 1.547 120.257 118.700 0.015 0.000 2.406 116 N HA 0.424 5.158 4.740 -0.010 0.000 0.251 116 N C -0.957 174.554 175.510 0.002 0.000 1.069 116 N CA -0.248 52.811 53.050 0.015 0.000 0.947 116 N CB 0.854 39.346 38.487 0.008 0.000 1.111 116 N HN 0.747 nan 8.380 nan 0.000 0.497 117 I N 0.778 121.346 120.570 -0.003 0.000 2.569 117 I HA 0.202 4.366 4.170 -0.010 0.000 0.290 117 I C -1.017 175.080 176.117 -0.033 0.000 1.088 117 I CA -0.842 60.440 61.300 -0.031 0.000 1.047 117 I CB 2.001 39.951 38.000 -0.082 0.000 1.237 117 I HN 0.162 nan 8.210 nan 0.000 0.421 118 D N 7.548 127.960 120.400 0.020 0.000 2.336 118 D HA 0.209 4.843 4.640 -0.010 0.000 0.249 118 D C 0.720 177.078 176.300 0.097 0.000 1.213 118 D CA -0.114 53.910 54.000 0.041 0.000 0.870 118 D CB 0.831 41.668 40.800 0.061 0.000 1.076 118 D HN 0.543 nan 8.370 nan 0.000 0.483 119 I N 0.950 121.522 120.570 0.004 0.000 3.976 119 I HA 0.108 4.272 4.170 -0.010 0.000 0.337 119 I C 1.430 177.543 176.117 -0.007 0.000 1.359 119 I CA -0.316 60.982 61.300 -0.003 0.000 1.098 119 I CB 0.123 37.985 38.000 -0.230 0.000 1.027 119 I HN 0.180 nan 8.210 nan 0.000 0.394 120 S N 1.493 117.207 115.700 0.023 0.000 2.442 120 S HA -0.038 4.426 4.470 -0.010 0.000 0.236 120 S C 1.542 176.166 174.600 0.039 0.000 1.007 120 S CA 0.748 58.961 58.200 0.022 0.000 0.965 120 S CB -0.287 62.929 63.200 0.025 0.000 0.773 120 S HN 0.454 nan 8.310 nan 0.000 0.504 121 K N 0.112 120.569 120.400 0.095 0.000 2.373 121 K HA 0.377 4.691 4.320 -0.010 0.000 0.202 121 K C -0.082 176.610 176.600 0.154 0.000 1.025 121 K CA -0.027 56.349 56.287 0.148 0.000 1.115 121 K CB 0.376 32.992 32.500 0.195 0.000 0.858 121 K HN 0.467 nan 8.250 nan 0.000 0.525 122 M N 1.460 121.025 119.600 -0.058 0.000 2.561 122 M HA 0.217 4.691 4.480 -0.010 0.000 0.266 122 M C 0.144 176.284 176.300 -0.267 0.000 1.080 122 M CA 0.082 55.151 55.300 -0.386 0.000 0.993 122 M CB 0.449 32.484 32.600 -0.941 0.000 1.303 122 M HN -0.230 nan 8.290 nan 0.000 0.462 123 K N 0.690 120.993 120.400 -0.163 0.000 2.387 123 K HA 0.360 4.674 4.320 -0.010 0.000 0.197 123 K C -0.171 176.334 176.600 -0.157 0.000 1.127 123 K CA 0.351 56.566 56.287 -0.120 0.000 0.950 123 K CB 0.638 33.107 32.500 -0.051 0.000 1.017 123 K HN 0.449 nan 8.250 nan 0.000 0.519 124 N N -0.175 118.431 118.700 -0.156 0.000 2.312 124 N HA 0.183 4.917 4.740 -0.010 0.000 0.296 124 N C 0.708 176.113 175.510 -0.175 0.000 1.193 124 N CA -0.448 52.498 53.050 -0.173 0.000 0.773 124 N CB 0.718 39.180 38.487 -0.041 0.000 1.435 124 N HN -0.125 nan 8.380 nan 0.000 0.484 125 Y N 0.717 121.024 120.300 0.012 0.000 2.193 125 Y HA -0.243 4.301 4.550 -0.011 0.000 0.285 125 Y C 2.385 178.422 175.900 0.228 0.000 1.166 125 Y CA 1.603 59.739 58.100 0.060 0.000 1.181 125 Y CB 0.092 38.468 38.460 -0.141 0.000 0.976 125 Y HN 0.692 nan 8.280 nan 0.000 0.520 126 E N 0.503 120.857 120.200 0.255 0.000 2.160 126 E HA -0.246 4.098 4.350 -0.010 0.000 0.195 126 E C 1.252 178.024 176.600 0.288 0.000 0.991 126 E CA 1.571 58.160 56.400 0.315 0.000 0.810 126 E CB -0.099 29.702 29.700 0.169 0.000 0.742 126 E HN 0.459 nan 8.360 nan 0.000 0.466 127 D N 0.571 121.066 120.400 0.157 0.000 2.219 127 D HA -0.128 4.506 4.640 -0.010 0.000 0.205 127 D C 2.039 178.374 176.300 0.058 0.000 0.970 127 D CA 0.585 54.650 54.000 0.108 0.000 0.851 127 D CB -0.132 40.666 40.800 -0.003 0.000 0.943 127 D HN 0.318 nan 8.370 nan 0.000 0.488 128 L N 0.515 121.760 121.223 0.037 0.000 2.261 128 L HA -0.139 4.195 4.340 -0.010 0.000 0.216 128 L C 2.140 178.995 176.870 -0.025 0.000 1.114 128 L CA 0.984 55.798 54.840 -0.044 0.000 0.777 128 L CB -0.257 41.849 42.059 0.080 0.000 0.910 128 L HN -0.023 nan 8.230 nan 0.000 0.440 129 A N -1.078 121.751 122.820 0.015 0.000 2.308 129 A HA 0.091 4.405 4.320 -0.010 0.000 0.217 129 A C 0.800 178.427 177.584 0.071 0.000 1.216 129 A CA -0.144 51.865 52.037 -0.047 0.000 0.864 129 A CB -0.055 18.897 19.000 -0.080 0.000 0.902 129 A HN 0.155 nan 8.150 nan 0.000 0.499 130 K N -0.114 120.388 120.400 0.169 0.000 2.270 130 K HA 0.418 4.732 4.320 -0.010 0.000 0.276 130 K C 1.238 177.899 176.600 0.101 0.000 1.023 130 K CA 0.162 56.541 56.287 0.153 0.000 0.955 130 K CB 1.036 33.657 32.500 0.202 0.000 0.975 130 K HN 0.176 nan 8.250 nan 0.000 0.471 131 A N 3.193 126.027 122.820 0.022 0.000 1.978 131 A HA -0.223 4.091 4.320 -0.010 0.000 0.220 131 A C 1.851 179.391 177.584 -0.074 0.000 1.170 131 A CA 1.832 53.860 52.037 -0.014 0.000 0.636 131 A CB -0.583 18.402 19.000 -0.024 0.000 0.810 131 A HN 0.949 nan 8.150 nan 0.000 0.448 132 E N -1.347 118.737 120.200 -0.194 0.000 2.331 132 E HA -0.174 4.170 4.350 -0.010 0.000 0.199 132 E C 0.551 176.867 176.600 -0.474 0.000 1.008 132 E CA 1.023 57.191 56.400 -0.387 0.000 0.843 132 E CB -0.383 28.966 29.700 -0.584 0.000 0.761 132 E HN 0.631 nan 8.360 nan 0.000 0.507 133 F N 1.480 121.448 119.950 0.030 0.000 2.639 133 F HA 0.285 4.806 4.527 -0.009 0.000 0.300 133 F C 0.700 176.527 175.800 0.044 0.000 1.109 133 F CA -0.642 57.395 58.000 0.061 0.000 1.335 133 F CB 0.217 39.250 39.000 0.056 0.000 1.014 133 F HN -0.203 nan 8.300 nan 0.000 0.537 134 K N 0.682 121.149 120.400 0.113 0.000 2.472 134 K HA 0.276 4.590 4.320 -0.010 0.000 0.280 134 K C 1.335 177.978 176.600 0.071 0.000 1.028 134 K CA 1.131 57.459 56.287 0.070 0.000 1.045 134 K CB 0.018 32.530 32.500 0.020 0.000 0.902 134 K HN 0.473 nan 8.250 nan 0.000 0.478 135 G N 3.417 112.254 108.800 0.061 0.000 2.159 135 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.256 135 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.256 135 G C 0.338 175.282 174.900 0.073 0.000 0.977 135 G CA 0.579 45.708 45.100 0.048 0.000 0.652 135 G HN 0.791 nan 8.290 nan 0.000 0.531 136 E N -0.752 119.528 120.200 0.134 0.000 2.562 136 E HA 0.271 4.615 4.350 -0.010 0.000 0.214 136 E C 0.445 177.163 176.600 0.196 0.000 0.979 136 E CA -0.255 56.250 56.400 0.175 0.000 1.002 136 E CB 0.771 30.658 29.700 0.311 0.000 1.048 136 E HN 0.440 nan 8.360 nan 0.000 0.488 137 I N 2.033 122.696 120.570 0.156 0.000 2.493 137 I HA 0.289 4.453 4.170 -0.010 0.000 0.298 137 I C 0.116 176.283 176.117 0.084 0.000 0.998 137 I CA -1.184 60.198 61.300 0.137 0.000 1.137 137 I CB 1.526 39.581 38.000 0.091 0.000 1.310 137 I HN -0.256 nan 8.210 nan 0.000 0.445 138 V N 3.519 123.481 119.914 0.081 0.000 2.735 138 V HA 0.815 4.929 4.120 -0.010 0.000 0.310 138 V C -0.559 175.573 176.094 0.064 0.000 1.061 138 V CA -0.700 61.634 62.300 0.056 0.000 0.913 138 V CB 2.404 34.249 31.823 0.038 0.000 1.005 138 V HN 0.865 nan 8.190 nan 0.000 0.428 139 M N 3.863 123.499 119.600 0.061 0.000 2.465 139 M HA 0.563 5.037 4.480 -0.010 0.000 0.284 139 M C -0.341 175.989 176.300 0.049 0.000 1.212 139 M CA -0.684 54.657 55.300 0.068 0.000 0.910 139 M CB 2.558 35.213 32.600 0.091 0.000 1.725 139 M HN 1.074 nan 8.290 nan 0.000 0.477 140 R N 1.878 122.396 120.500 0.029 0.000 2.840 140 R HA 0.384 4.718 4.340 -0.010 0.000 0.282 140 R C -0.014 176.268 176.300 -0.030 0.000 1.133 140 R CA -0.430 55.668 56.100 -0.004 0.000 1.208 140 R CB 0.271 30.560 30.300 -0.018 0.000 1.160 140 R HN 0.656 nan 8.270 nan 0.000 0.576 141 S N -0.788 114.880 115.700 -0.053 0.000 2.558 141 S HA 0.031 4.495 4.470 -0.010 0.000 0.291 141 S C 1.421 175.867 174.600 -0.257 0.000 1.306 141 S CA 0.217 58.365 58.200 -0.087 0.000 1.056 141 S CB 0.541 63.693 63.200 -0.080 0.000 0.836 141 S HN 0.676 nan 8.310 nan 0.000 0.504 142 A N 3.445 125.979 122.820 -0.475 0.000 2.070 142 A HA -0.058 4.256 4.320 -0.010 0.000 0.220 142 A C 2.205 179.467 177.584 -0.536 0.000 1.159 142 A CA 1.973 53.385 52.037 -1.042 0.000 0.656 142 A CB -1.237 16.765 19.000 -1.662 0.000 0.800 142 A HN 1.080 nan 8.150 nan 0.000 0.453 143 T N -2.541 111.855 114.554 -0.264 0.000 3.118 143 T HA 0.455 4.799 4.350 -0.010 0.000 0.260 143 T C 0.775 175.402 174.700 -0.120 0.000 1.139 143 T CA 0.467 62.485 62.100 -0.136 0.000 1.085 143 T CB -0.516 68.305 68.868 -0.080 0.000 0.934 143 T HN 0.623 nan 8.240 nan 0.000 0.518 144 A N 2.693 125.420 122.820 -0.155 0.000 2.440 144 A HA 0.524 4.838 4.320 -0.010 0.000 0.251 144 A C -0.886 176.620 177.584 -0.131 0.000 1.089 144 A CA -1.504 50.434 52.037 -0.166 0.000 0.779 144 A CB 0.400 19.291 19.000 -0.182 0.000 1.022 144 A HN 0.144 nan 8.150 nan 0.000 0.492 145 P HA -0.219 nan 4.420 nan 0.000 0.216 145 P C 0.687 178.032 177.300 0.075 0.000 1.157 145 P CA 1.706 64.770 63.100 -0.060 0.000 0.880 145 P CB -0.156 31.491 31.700 -0.089 0.000 0.791 146 Y N -0.528 119.836 120.300 0.106 0.000 2.274 146 Y HA -0.102 4.442 4.550 -0.011 0.000 0.290 146 Y C 2.546 178.504 175.900 0.097 0.000 1.145 146 Y CA 0.686 58.868 58.100 0.138 0.000 1.203 146 Y CB -1.787 36.778 38.460 0.174 0.000 0.984 146 Y HN -0.028 nan 8.280 nan 0.000 0.533 147 S N -0.241 115.566 115.700 0.179 0.000 2.377 147 S HA -0.105 4.359 4.470 -0.010 0.000 0.223 147 S C 1.920 176.666 174.600 0.243 0.000 1.030 147 S CA 0.865 59.149 58.200 0.139 0.000 0.970 147 S CB -0.110 63.030 63.200 -0.100 0.000 0.830 147 S HN 0.416 nan 8.310 nan 0.000 0.473 148 K N 0.814 121.327 120.400 0.189 0.000 2.057 148 K HA -0.053 4.261 4.320 -0.010 0.000 0.207 148 K C 2.197 178.859 176.600 0.103 0.000 1.049 148 K CA 1.597 58.014 56.287 0.218 0.000 0.931 148 K CB -0.428 32.145 32.500 0.122 0.000 0.714 148 K HN 0.249 nan 8.250 nan 0.000 0.440 149 T N 1.788 116.400 114.554 0.097 0.000 2.857 149 T HA -0.078 4.266 4.350 -0.010 0.000 0.266 149 T C 1.701 176.356 174.700 -0.075 0.000 1.048 149 T CA 0.645 62.788 62.100 0.072 0.000 1.139 149 T CB -0.122 68.848 68.868 0.171 0.000 0.874 149 T HN 0.074 nan 8.240 nan 0.000 0.455 150 L N 1.291 122.399 121.223 -0.191 0.000 2.012 150 L HA 0.014 4.348 4.340 -0.010 0.000 0.210 150 L C 2.134 178.677 176.870 -0.545 0.000 1.073 150 L CA 1.566 56.030 54.840 -0.626 0.000 0.748 150 L CB -0.841 40.950 42.059 -0.447 0.000 0.891 150 L HN 0.168 nan 8.230 nan 0.000 0.431 151 L N -0.108 120.932 121.223 -0.306 0.000 2.093 151 L HA -0.046 4.288 4.340 -0.010 0.000 0.208 151 L C 2.521 179.200 176.870 -0.318 0.000 1.085 151 L CA 1.976 56.582 54.840 -0.390 0.000 0.755 151 L CB -1.115 40.687 42.059 -0.428 0.000 0.904 151 L HN 0.304 nan 8.230 nan 0.000 0.435 152 A N -0.821 121.876 122.820 -0.204 0.000 1.940 152 A HA -0.265 4.049 4.320 -0.010 0.000 0.219 152 A C 2.521 180.015 177.584 -0.150 0.000 1.176 152 A CA 2.238 54.193 52.037 -0.137 0.000 0.631 152 A CB -1.175 17.786 19.000 -0.065 0.000 0.814 152 A HN 0.678 nan 8.150 nan 0.000 0.446 153 S N -0.096 115.482 115.700 -0.202 0.000 2.383 153 S HA -0.106 4.358 4.470 -0.010 0.000 0.227 153 S C 1.869 176.329 174.600 -0.233 0.000 1.026 153 S CA 1.376 59.469 58.200 -0.180 0.000 0.981 153 S CB -0.712 62.375 63.200 -0.188 0.000 0.818 153 S HN 0.489 nan 8.310 nan 0.000 0.472 154 I N 1.337 121.687 120.570 -0.366 0.000 2.252 154 I HA -0.110 4.054 4.170 -0.010 0.000 0.245 154 I C 2.394 178.384 176.117 -0.212 0.000 1.102 154 I CA 1.201 62.288 61.300 -0.355 0.000 1.385 154 I CB -0.430 37.217 38.000 -0.587 0.000 1.064 154 I HN 0.287 nan 8.210 nan 0.000 0.414 155 I N 0.991 121.449 120.570 -0.186 0.000 2.163 155 I HA -0.332 3.832 4.170 -0.010 0.000 0.243 155 I C 2.809 178.877 176.117 -0.082 0.000 1.085 155 I CA 1.616 62.847 61.300 -0.114 0.000 1.347 155 I CB -0.557 37.383 38.000 -0.099 0.000 1.044 155 I HN 0.191 nan 8.210 nan 0.000 0.408 156 A N 0.508 123.280 122.820 -0.080 0.000 1.933 156 A HA -0.187 4.127 4.320 -0.010 0.000 0.218 156 A C 2.106 179.665 177.584 -0.041 0.000 1.175 156 A CA 1.841 53.850 52.037 -0.048 0.000 0.628 156 A CB -0.521 18.459 19.000 -0.034 0.000 0.814 156 A HN 0.441 nan 8.150 nan 0.000 0.444 157 N N -0.559 118.107 118.700 -0.058 0.000 2.305 157 N HA -0.038 4.696 4.740 -0.010 0.000 0.179 157 N C 0.245 175.733 175.510 -0.036 0.000 1.019 157 N CA 1.299 54.325 53.050 -0.040 0.000 0.869 157 N CB 0.012 38.474 38.487 -0.042 0.000 1.000 157 N HN 0.389 nan 8.380 nan 0.000 0.431 158 D N -0.793 119.575 120.400 -0.053 0.000 2.500 158 D HA 0.258 4.892 4.640 -0.010 0.000 0.217 158 D C 0.689 176.970 176.300 -0.031 0.000 1.159 158 D CA 0.262 54.239 54.000 -0.038 0.000 0.828 158 D CB 1.590 42.362 40.800 -0.046 0.000 1.039 158 D HN 0.223 nan 8.370 nan 0.000 0.512 159 G N 1.868 110.644 108.800 -0.039 0.000 2.699 159 G HA2 -0.233 3.721 3.960 -0.010 0.000 0.686 159 G HA3 -0.233 3.721 3.960 -0.010 0.000 0.686 159 G C 0.523 175.405 174.900 -0.031 0.000 1.301 159 G CA -0.151 44.933 45.100 -0.027 0.000 0.816 159 G HN 0.243 nan 8.290 nan 0.000 0.595 160 N N -0.501 118.186 118.700 -0.022 0.000 2.457 160 N HA -0.043 4.691 4.740 -0.010 0.000 0.180 160 N C 1.709 177.218 175.510 -0.002 0.000 1.050 160 N CA 1.031 54.069 53.050 -0.021 0.000 0.906 160 N CB 0.082 38.558 38.487 -0.018 0.000 0.968 160 N HN 0.609 nan 8.380 nan 0.000 0.445 161 K N 0.515 120.920 120.400 0.008 0.000 2.098 161 K HA -0.082 4.232 4.320 -0.010 0.000 0.203 161 K C 1.830 178.454 176.600 0.039 0.000 1.051 161 K CA 0.918 57.219 56.287 0.023 0.000 0.957 161 K CB 0.037 32.550 32.500 0.021 0.000 0.738 161 K HN 0.072 nan 8.250 nan 0.000 0.447 162 E N 1.807 122.026 120.200 0.032 0.000 2.077 162 E HA -0.156 4.188 4.350 -0.010 0.000 0.193 162 E C 1.765 178.415 176.600 0.083 0.000 0.989 162 E CA 1.602 58.035 56.400 0.055 0.000 0.800 162 E CB -0.215 29.500 29.700 0.026 0.000 0.746 162 E HN 0.240 nan 8.360 nan 0.000 0.452 163 A N 0.984 123.819 122.820 0.026 0.000 1.883 163 A HA -0.266 4.048 4.320 -0.010 0.000 0.217 163 A C 2.246 179.898 177.584 0.113 0.000 1.186 163 A CA 2.140 54.191 52.037 0.023 0.000 0.624 163 A CB -0.676 18.280 19.000 -0.073 0.000 0.822 163 A HN 0.309 nan 8.150 nan 0.000 0.444 164 K N -0.596 119.849 120.400 0.075 0.000 2.062 164 K HA 0.003 4.317 4.320 -0.010 0.000 0.205 164 K C 2.181 178.856 176.600 0.125 0.000 1.051 164 K CA 1.076 57.413 56.287 0.084 0.000 0.941 164 K CB -0.324 32.209 32.500 0.055 0.000 0.719 164 K HN 0.352 nan 8.250 nan 0.000 0.440 165 A N 0.541 123.435 122.820 0.125 0.000 1.933 165 A HA -0.201 4.113 4.320 -0.010 0.000 0.218 165 A C 1.910 179.599 177.584 0.176 0.000 1.175 165 A CA 1.475 53.587 52.037 0.126 0.000 0.628 165 A CB -1.046 18.020 19.000 0.110 0.000 0.814 165 A HN 0.719 nan 8.150 nan 0.000 0.444 166 W N 0.590 121.911 121.300 0.036 0.000 2.355 166 W HA -0.133 4.523 4.660 -0.006 0.000 0.309 166 W C 2.483 179.062 176.519 0.100 0.000 1.206 166 W CA 2.359 59.736 57.345 0.054 0.000 1.284 166 W CB -0.263 29.211 29.460 0.023 0.000 1.145 166 W HN 0.348 nan 8.180 nan 0.000 0.502 167 A N 0.428 123.411 122.820 0.271 0.000 1.902 167 A HA -0.254 4.060 4.320 -0.010 0.000 0.217 167 A C 2.047 179.748 177.584 0.195 0.000 1.181 167 A CA 2.143 54.304 52.037 0.207 0.000 0.623 167 A CB -1.053 18.095 19.000 0.247 0.000 0.818 167 A HN 0.413 nan 8.150 nan 0.000 0.443 168 K N -0.699 119.775 120.400 0.123 0.000 2.057 168 K HA -0.104 4.210 4.320 -0.010 0.000 0.207 168 K C 2.019 178.607 176.600 -0.020 0.000 1.049 168 K CA 1.502 57.823 56.287 0.056 0.000 0.931 168 K CB -0.530 32.001 32.500 0.052 0.000 0.714 168 K HN 0.374 nan 8.250 nan 0.000 0.440 169 G N 0.452 109.224 108.800 -0.046 0.000 2.402 169 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.216 169 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.216 169 G C 1.498 176.317 174.900 -0.134 0.000 1.162 169 G CA 0.707 45.763 45.100 -0.074 0.000 0.777 169 G HN 0.189 nan 8.290 nan 0.000 0.539 170 V N 0.810 120.559 119.914 -0.275 0.000 2.287 170 V HA -0.178 3.936 4.120 -0.010 0.000 0.248 170 V C 2.722 178.758 176.094 -0.097 0.000 1.053 170 V CA 1.772 63.909 62.300 -0.272 0.000 1.027 170 V CB -0.498 30.976 31.823 -0.582 0.000 0.646 170 V HN 0.352 nan 8.190 nan 0.000 0.447 171 L N 0.455 121.625 121.223 -0.089 0.000 2.012 171 L HA -0.212 4.122 4.340 -0.010 0.000 0.210 171 L C 2.483 179.227 176.870 -0.210 0.000 1.073 171 L CA 2.563 57.205 54.840 -0.329 0.000 0.748 171 L CB -0.808 40.901 42.059 -0.583 0.000 0.891 171 L HN 0.513 nan 8.230 nan 0.000 0.431 172 E N -0.820 119.298 120.200 -0.136 0.000 2.153 172 E HA -0.231 4.113 4.350 -0.010 0.000 0.194 172 E C 1.737 178.302 176.600 -0.058 0.000 0.988 172 E CA 1.564 57.910 56.400 -0.090 0.000 0.811 172 E CB -0.181 29.484 29.700 -0.059 0.000 0.746 172 E HN 0.708 nan 8.360 nan 0.000 0.466 173 N N -0.160 118.513 118.700 -0.044 0.000 2.463 173 N HA 0.057 4.791 4.740 -0.010 0.000 0.181 173 N C -0.235 175.280 175.510 0.008 0.000 1.078 173 N CA -0.374 52.677 53.050 0.001 0.000 0.902 173 N CB 0.182 38.687 38.487 0.029 0.000 0.970 173 N HN 0.118 nan 8.380 nan 0.000 0.451 174 L N 1.142 122.351 121.223 -0.023 0.000 2.540 174 L HA -0.014 4.320 4.340 -0.010 0.000 0.276 174 L C 1.571 178.440 176.870 -0.001 0.000 1.212 174 L CA -0.579 54.256 54.840 -0.007 0.000 0.893 174 L CB 0.556 42.597 42.059 -0.030 0.000 1.138 174 L HN 0.144 nan 8.230 nan 0.000 0.491 175 A N 2.803 125.633 122.820 0.017 0.000 1.972 175 A HA -0.049 4.265 4.320 -0.010 0.000 0.219 175 A C 1.019 178.601 177.584 -0.004 0.000 1.169 175 A CA 1.750 53.794 52.037 0.011 0.000 0.635 175 A CB -0.341 18.670 19.000 0.018 0.000 0.810 175 A HN 0.808 nan 8.150 nan 0.000 0.446 176 T N -3.281 111.270 114.554 -0.006 0.000 2.883 176 T HA 0.460 4.804 4.350 -0.010 0.000 0.301 176 T C -0.782 173.906 174.700 -0.020 0.000 1.158 176 T CA -1.090 61.002 62.100 -0.014 0.000 1.007 176 T CB 0.819 69.682 68.868 -0.009 0.000 1.186 176 T HN 0.109 nan 8.240 nan 0.000 0.499 177 N N 2.268 120.951 118.700 -0.028 0.000 2.292 177 N HA 0.154 4.888 4.740 -0.010 0.000 0.242 177 N C -2.523 172.981 175.510 -0.010 0.000 1.243 177 N CA -0.746 52.287 53.050 -0.029 0.000 0.851 177 N CB -0.300 38.169 38.487 -0.030 0.000 1.093 177 N HN 0.506 nan 8.380 nan 0.000 0.450 178 P HA 0.015 nan 4.420 nan 0.000 0.261 178 P C -0.302 176.994 177.300 -0.006 0.000 1.183 178 P CA 0.630 63.737 63.100 0.012 0.000 0.761 178 P CB 0.314 32.033 31.700 0.032 0.000 0.785 179 K N 3.533 123.926 120.400 -0.012 0.000 2.616 179 K HA 0.500 4.814 4.320 -0.010 0.000 0.241 179 K C 0.387 176.969 176.600 -0.030 0.000 0.961 179 K CA -0.281 55.994 56.287 -0.019 0.000 0.942 179 K CB 0.551 33.042 32.500 -0.015 0.000 1.153 179 K HN 0.700 nan 8.250 nan 0.000 0.452 180 G N 2.327 111.103 108.800 -0.040 0.000 2.601 180 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.261 180 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.261 180 G C 0.125 174.981 174.900 -0.073 0.000 1.289 180 G CA -0.390 44.676 45.100 -0.057 0.000 0.920 180 G HN 0.831 nan 8.290 nan 0.000 0.571 181 G N -2.322 106.416 108.800 -0.103 0.000 2.753 181 G HA2 0.527 4.481 3.960 -0.010 0.000 0.285 181 G HA3 0.527 4.481 3.960 -0.010 0.000 0.285 181 G C 0.578 175.374 174.900 -0.173 0.000 1.344 181 G CA 0.949 45.967 45.100 -0.136 0.000 1.050 181 G HN 0.638 nan 8.290 nan 0.000 0.532 182 D N -0.451 119.800 120.400 -0.248 0.000 2.157 182 D HA -0.148 4.486 4.640 -0.010 0.000 0.191 182 D C 2.504 178.615 176.300 -0.315 0.000 1.004 182 D CA 1.239 55.056 54.000 -0.306 0.000 0.854 182 D CB 0.041 40.522 40.800 -0.531 0.000 0.936 182 D HN 0.358 nan 8.370 nan 0.000 0.446 183 R N 0.247 120.503 120.500 -0.406 0.000 2.115 183 R HA -0.073 4.261 4.340 -0.010 0.000 0.230 183 R C 1.555 177.782 176.300 -0.121 0.000 1.111 183 R CA 1.148 57.114 56.100 -0.223 0.000 0.976 183 R CB -0.066 30.136 30.300 -0.165 0.000 0.870 183 R HN 0.324 nan 8.270 nan 0.000 0.445 184 D N 0.526 120.859 120.400 -0.111 0.000 2.117 184 D HA -0.142 4.492 4.640 -0.010 0.000 0.198 184 D C 1.856 178.132 176.300 -0.039 0.000 0.982 184 D CA 1.144 55.108 54.000 -0.060 0.000 0.828 184 D CB -0.041 40.726 40.800 -0.055 0.000 0.967 184 D HN 0.160 nan 8.370 nan 0.000 0.464 185 Q N 0.951 120.721 119.800 -0.049 0.000 2.124 185 Q HA -0.064 4.270 4.340 -0.010 0.000 0.202 185 Q C 2.166 178.158 176.000 -0.014 0.000 0.977 185 Q CA 1.556 57.346 55.803 -0.022 0.000 0.850 185 Q CB -0.369 28.358 28.738 -0.017 0.000 0.901 185 Q HN 0.262 nan 8.270 nan 0.000 0.429 186 A N 0.571 123.368 122.820 -0.039 0.000 1.902 186 A HA -0.226 4.088 4.320 -0.010 0.000 0.217 186 A C 2.038 179.636 177.584 0.024 0.000 1.181 186 A CA 1.598 53.620 52.037 -0.025 0.000 0.623 186 A CB -0.510 18.455 19.000 -0.059 0.000 0.818 186 A HN 0.266 nan 8.150 nan 0.000 0.443 187 R N -0.418 120.094 120.500 0.020 0.000 2.096 187 R HA -0.171 4.163 4.340 -0.010 0.000 0.235 187 R C 2.303 178.682 176.300 0.131 0.000 1.127 187 R CA 1.749 57.903 56.100 0.091 0.000 0.968 187 R CB -0.309 30.019 30.300 0.047 0.000 0.861 187 R HN 0.709 nan 8.270 nan 0.000 0.440 188 Q N -0.358 119.477 119.800 0.059 0.000 2.135 188 Q HA -0.140 4.194 4.340 -0.010 0.000 0.204 188 Q C 2.110 178.127 176.000 0.027 0.000 0.981 188 Q CA 1.692 57.517 55.803 0.037 0.000 0.856 188 Q CB 0.076 28.824 28.738 0.016 0.000 0.902 188 Q HN 0.221 nan 8.270 nan 0.000 0.425 189 V N 0.403 120.338 119.914 0.035 0.000 2.379 189 V HA -0.223 3.891 4.120 -0.010 0.000 0.245 189 V C 1.867 177.979 176.094 0.029 0.000 1.044 189 V CA 1.596 63.901 62.300 0.010 0.000 1.036 189 V CB -0.612 31.211 31.823 0.000 0.000 0.664 189 V HN 0.339 nan 8.190 nan 0.000 0.453 190 F N 2.050 121.966 119.950 -0.057 0.000 2.120 190 F HA -0.220 4.302 4.527 -0.009 0.000 0.300 190 F C 2.119 177.895 175.800 -0.040 0.000 1.095 190 F CA 1.755 59.725 58.000 -0.051 0.000 1.249 190 F CB -0.447 38.525 39.000 -0.045 0.000 0.995 190 F HN 0.080 nan 8.300 nan 0.000 0.480 191 A N -0.456 122.264 122.820 -0.165 0.000 2.208 191 A HA 0.362 4.676 4.320 -0.010 0.000 0.209 191 A C 1.841 179.311 177.584 -0.189 0.000 1.161 191 A CA 0.758 52.651 52.037 -0.240 0.000 0.782 191 A CB -1.336 17.648 19.000 -0.027 0.000 0.816 191 A HN 1.168 nan 8.150 nan 0.000 0.477 192 G N -0.362 108.349 108.800 -0.148 0.000 2.147 192 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.244 192 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.244 192 G C 0.530 175.386 174.900 -0.073 0.000 1.005 192 G CA 0.767 45.799 45.100 -0.114 0.000 0.713 192 G HN 0.666 nan 8.290 nan 0.000 0.515 193 E N -0.288 119.882 120.200 -0.051 0.000 2.435 193 E HA 0.511 4.855 4.350 -0.010 0.000 0.195 193 E C 1.093 177.680 176.600 -0.021 0.000 1.029 193 E CA 1.138 57.520 56.400 -0.030 0.000 0.865 193 E CB 0.022 29.712 29.700 -0.015 0.000 0.833 193 E HN 1.284 nan 8.360 nan 0.000 0.510 194 A N -0.245 122.558 122.820 -0.029 0.000 2.604 194 A HA 0.362 4.676 4.320 -0.010 0.000 0.295 194 A C -0.310 177.228 177.584 -0.076 0.000 1.067 194 A CA -0.702 51.322 52.037 -0.021 0.000 0.683 194 A CB 1.368 20.375 19.000 0.011 0.000 1.281 194 A HN 0.047 nan 8.150 nan 0.000 0.407 195 K N -0.359 119.964 120.400 -0.128 0.000 2.262 195 K HA 0.239 4.553 4.320 -0.010 0.000 0.200 195 K C -0.979 175.262 176.600 -0.598 0.000 1.049 195 K CA 1.191 57.236 56.287 -0.403 0.000 0.979 195 K CB 0.099 32.245 32.500 -0.590 0.000 0.773 195 K HN 0.526 nan 8.250 nan 0.000 0.474 196 F N 0.078 120.040 119.950 0.020 0.000 2.561 196 F HA 0.459 4.979 4.527 -0.012 0.000 0.313 196 F C -0.625 175.174 175.800 -0.003 0.000 1.126 196 F CA -1.301 56.699 58.000 -0.001 0.000 0.918 196 F CB 1.842 40.797 39.000 -0.075 0.000 1.199 196 F HN -0.242 nan 8.300 nan 0.000 0.444 197 A N 2.224 125.148 122.820 0.172 0.000 2.342 197 A HA 0.784 5.098 4.320 -0.010 0.000 0.323 197 A C -1.189 176.450 177.584 0.093 0.000 1.125 197 A CA -0.784 51.312 52.037 0.098 0.000 0.785 197 A CB 1.117 20.142 19.000 0.042 0.000 1.221 197 A HN 0.530 nan 8.150 nan 0.000 0.463 198 V N 4.140 124.113 119.914 0.098 0.000 2.427 198 V HA 0.519 4.633 4.120 -0.010 0.000 0.268 198 V C 0.303 176.446 176.094 0.083 0.000 1.046 198 V CA 0.514 62.884 62.300 0.117 0.000 0.970 198 V CB -0.226 31.701 31.823 0.173 0.000 1.001 198 V HN 0.996 nan 8.190 nan 0.000 0.476 199 M N 3.372 123.003 119.600 0.052 0.000 2.682 199 M HA 0.638 5.112 4.480 -0.010 0.000 0.272 199 M C -1.485 174.794 176.300 -0.035 0.000 1.232 199 M CA -0.854 54.457 55.300 0.020 0.000 0.849 199 M CB 2.147 34.730 32.600 -0.028 0.000 1.695 199 M HN 0.257 nan 8.290 nan 0.000 0.481 200 N N 1.440 120.103 118.700 -0.063 0.000 2.530 200 N HA 0.294 5.027 4.740 -0.010 0.000 0.277 200 N C 0.849 176.094 175.510 -0.442 0.000 1.168 200 N CA 0.327 53.213 53.050 -0.274 0.000 0.979 200 N CB 1.726 39.878 38.487 -0.557 0.000 1.141 200 N HN 0.881 nan 8.380 nan 0.000 0.459 201 T N -0.835 113.480 114.554 -0.399 0.000 2.720 201 T HA -0.243 4.101 4.350 -0.010 0.000 0.268 201 T C 1.795 176.152 174.700 -0.571 0.000 1.037 201 T CA 1.536 63.292 62.100 -0.573 0.000 1.144 201 T CB -0.767 67.843 68.868 -0.431 0.000 0.864 201 T HN 0.694 nan 8.240 nan 0.000 0.444 202 Y N 0.382 120.524 120.300 -0.263 0.000 2.333 202 Y HA -0.002 4.542 4.550 -0.009 0.000 0.290 202 Y C 2.136 177.964 175.900 -0.120 0.000 1.144 202 Y CA 0.088 58.101 58.100 -0.144 0.000 1.228 202 Y CB -1.293 36.994 38.460 -0.288 0.000 0.985 202 Y HN 0.131 nan 8.280 nan 0.000 0.542 203 Y N 0.703 120.706 120.300 -0.495 0.000 2.274 203 Y HA -0.152 4.392 4.550 -0.009 0.000 0.290 203 Y C 2.388 178.206 175.900 -0.136 0.000 1.145 203 Y CA 1.110 59.088 58.100 -0.204 0.000 1.203 203 Y CB -0.615 37.698 38.460 -0.244 0.000 0.984 203 Y HN 0.212 nan 8.280 nan 0.000 0.533 204 I N -0.822 119.699 120.570 -0.083 0.000 2.226 204 I HA -0.241 3.923 4.170 -0.010 0.000 0.245 204 I C 2.649 178.758 176.117 -0.014 0.000 1.100 204 I CA 1.445 62.694 61.300 -0.086 0.000 1.374 204 I CB -0.880 36.981 38.000 -0.231 0.000 1.057 204 I HN 0.260 nan 8.210 nan 0.000 0.413 205 G N 1.017 109.860 108.800 0.072 0.000 2.418 205 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.217 205 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.217 205 G C 1.736 176.250 174.900 -0.642 0.000 1.158 205 G CA 0.407 45.307 45.100 -0.334 0.000 0.771 205 G HN 0.242 nan 8.290 nan 0.000 0.545 206 L N -0.190 120.948 121.223 -0.141 0.000 2.046 206 L HA -0.025 4.309 4.340 -0.010 0.000 0.208 206 L C 2.935 179.805 176.870 0.000 0.000 1.077 206 L CA 0.638 55.516 54.840 0.064 0.000 0.747 206 L CB -0.343 41.880 42.059 0.274 0.000 0.896 206 L HN 0.204 nan 8.230 nan 0.000 0.432 207 L N -0.475 120.744 121.223 -0.006 0.000 1.994 207 L HA -0.235 4.099 4.340 -0.010 0.000 0.208 207 L C 2.587 179.410 176.870 -0.079 0.000 1.071 207 L CA 1.472 56.293 54.840 -0.031 0.000 0.745 207 L CB -0.499 41.535 42.059 -0.042 0.000 0.892 207 L HN 0.161 nan 8.230 nan 0.000 0.431 208 K N -0.086 120.243 120.400 -0.119 0.000 2.211 208 K HA -0.123 4.191 4.320 -0.010 0.000 0.204 208 K C 1.235 177.766 176.600 -0.116 0.000 1.047 208 K CA 1.103 57.318 56.287 -0.120 0.000 0.935 208 K CB -0.147 32.278 32.500 -0.124 0.000 0.728 208 K HN 0.365 nan 8.250 nan 0.000 0.452 209 N N 0.501 119.111 118.700 -0.150 0.000 2.235 209 N HA -0.011 4.723 4.740 -0.010 0.000 0.209 209 N C -0.174 175.344 175.510 0.013 0.000 1.122 209 N CA 0.029 53.039 53.050 -0.067 0.000 0.845 209 N CB 0.833 39.278 38.487 -0.070 0.000 1.004 209 N HN -0.028 nan 8.380 nan 0.000 0.499 210 S N 0.956 116.658 115.700 0.003 0.000 2.572 210 S HA 0.067 4.531 4.470 -0.010 0.000 0.279 210 S C 1.319 175.937 174.600 0.029 0.000 1.341 210 S CA -0.122 58.098 58.200 0.035 0.000 1.043 210 S CB 0.741 63.954 63.200 0.022 0.000 0.887 210 S HN 0.006 nan 8.310 nan 0.000 0.516 211 K N 2.391 122.817 120.400 0.044 0.000 2.525 211 K HA 0.067 4.381 4.320 -0.010 0.000 0.192 211 K C 0.281 176.896 176.600 0.024 0.000 1.029 211 K CA 0.158 56.467 56.287 0.035 0.000 1.029 211 K CB -0.826 31.701 32.500 0.045 0.000 0.814 211 K HN 0.486 nan 8.250 nan 0.000 0.503 212 N N 1.884 120.596 118.700 0.020 0.000 2.462 212 N HA 0.117 4.851 4.740 -0.010 0.000 0.242 212 N C -2.191 173.310 175.510 -0.014 0.000 1.010 212 N CA -2.228 50.826 53.050 0.007 0.000 0.939 212 N CB 1.510 40.003 38.487 0.011 0.000 1.127 212 N HN -0.209 nan 8.380 nan 0.000 0.509 213 P HA -0.137 nan 4.420 nan 0.000 0.218 213 P C 0.870 178.135 177.300 -0.059 0.000 1.146 213 P CA 1.158 64.240 63.100 -0.029 0.000 0.813 213 P CB 0.397 32.088 31.700 -0.015 0.000 0.778 214 K N -0.575 119.788 120.400 -0.061 0.000 2.148 214 K HA -0.092 4.222 4.320 -0.010 0.000 0.204 214 K C 1.494 177.988 176.600 -0.176 0.000 1.050 214 K CA 1.128 57.350 56.287 -0.108 0.000 0.942 214 K CB -0.943 31.516 32.500 -0.068 0.000 0.724 214 K HN 0.202 nan 8.250 nan 0.000 0.446 215 D N 0.752 121.082 120.400 -0.116 0.000 2.117 215 D HA -0.102 4.532 4.640 -0.010 0.000 0.198 215 D C 2.019 178.228 176.300 -0.152 0.000 0.982 215 D CA 0.711 54.639 54.000 -0.120 0.000 0.828 215 D CB -0.101 40.670 40.800 -0.049 0.000 0.967 215 D HN -0.125 nan 8.370 nan 0.000 0.464 216 V N 1.347 121.190 119.914 -0.119 0.000 2.332 216 V HA -0.233 3.881 4.120 -0.010 0.000 0.248 216 V C 2.286 178.287 176.094 -0.155 0.000 1.055 216 V CA 1.616 63.850 62.300 -0.110 0.000 1.038 216 V CB -0.462 31.320 31.823 -0.068 0.000 0.651 216 V HN 0.222 nan 8.190 nan 0.000 0.450 217 E N -0.082 119.990 120.200 -0.214 0.000 2.058 217 E HA -0.194 4.150 4.350 -0.010 0.000 0.194 217 E C 2.279 178.552 176.600 -0.544 0.000 0.997 217 E CA 1.669 57.891 56.400 -0.296 0.000 0.801 217 E CB -0.282 29.217 29.700 -0.335 0.000 0.746 217 E HN 0.469 nan 8.360 nan 0.000 0.450 218 V N 0.858 120.322 119.914 -0.751 0.000 2.261 218 V HA -0.221 3.893 4.120 -0.010 0.000 0.246 218 V C 2.401 178.345 176.094 -0.250 0.000 1.047 218 V CA 2.108 64.006 62.300 -0.670 0.000 1.015 218 V CB -1.050 30.501 31.823 -0.452 0.000 0.642 218 V HN 0.432 nan 8.190 nan 0.000 0.446 219 G N -0.119 108.569 108.800 -0.187 0.000 2.432 219 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.219 219 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.219 219 G C 1.372 176.222 174.900 -0.084 0.000 1.135 219 G CA 0.831 45.864 45.100 -0.112 0.000 0.767 219 G HN 0.517 nan 8.290 nan 0.000 0.550 220 N N 0.706 119.358 118.700 -0.080 0.000 2.459 220 N HA -0.073 4.661 4.740 -0.010 0.000 0.181 220 N C 2.423 177.927 175.510 -0.010 0.000 1.046 220 N CA 1.179 54.206 53.050 -0.038 0.000 0.904 220 N CB -0.030 38.441 38.487 -0.026 0.000 0.964 220 N HN 0.439 nan 8.380 nan 0.000 0.444 221 S N -0.447 115.266 115.700 0.022 0.000 2.562 221 S HA 0.104 4.568 4.470 -0.010 0.000 0.221 221 S C 0.637 175.209 174.600 -0.047 0.000 0.975 221 S CA -0.161 58.076 58.200 0.061 0.000 0.918 221 S CB -0.221 63.141 63.200 0.271 0.000 0.772 221 S HN 0.106 nan 8.310 nan 0.000 0.531 222 L N 2.267 123.430 121.223 -0.101 0.000 2.290 222 L HA 0.630 4.964 4.340 -0.010 0.000 0.284 222 L C 0.808 177.482 176.870 -0.326 0.000 1.078 222 L CA -0.550 54.164 54.840 -0.210 0.000 0.815 222 L CB 0.923 42.879 42.059 -0.172 0.000 1.162 222 L HN 0.249 nan 8.230 nan 0.000 0.435 223 G N 3.834 112.237 108.800 -0.662 0.000 2.410 223 G HA2 0.701 4.655 3.960 -0.010 0.000 0.330 223 G HA3 0.701 4.655 3.960 -0.010 0.000 0.330 223 G C -0.622 173.885 174.900 -0.655 0.000 1.142 223 G CA -0.598 44.002 45.100 -0.833 0.000 0.902 223 G HN 0.464 nan 8.290 nan 0.000 0.491 224 I N 0.928 121.305 120.570 -0.322 0.000 2.404 224 I HA 0.316 4.480 4.170 -0.010 0.000 0.293 224 I C -0.391 175.645 176.117 -0.136 0.000 0.992 224 I CA -0.556 60.544 61.300 -0.333 0.000 1.149 224 I CB 2.001 39.625 38.000 -0.627 0.000 1.315 224 I HN 0.175 nan 8.210 nan 0.000 0.446 225 I N 6.124 126.634 120.570 -0.101 0.000 2.304 225 I HA 0.233 4.397 4.170 -0.010 0.000 0.291 225 I C -0.582 175.357 176.117 -0.298 0.000 1.018 225 I CA -0.321 60.919 61.300 -0.100 0.000 1.260 225 I CB 0.586 38.567 38.000 -0.032 0.000 1.390 225 I HN 0.359 nan 8.210 nan 0.000 0.475 226 F N 7.981 127.892 119.950 -0.064 0.000 2.434 226 F HA 0.281 4.802 4.527 -0.009 0.000 0.358 226 F C -1.905 173.829 175.800 -0.111 0.000 1.136 226 F CA -1.921 56.012 58.000 -0.113 0.000 1.157 226 F CB 0.119 39.069 39.000 -0.082 0.000 1.167 226 F HN 0.227 nan 8.300 nan 0.000 0.539 227 P HA 0.097 nan 4.420 nan 0.000 0.272 227 P C -0.435 176.779 177.300 -0.143 0.000 1.223 227 P CA 0.038 62.944 63.100 -0.324 0.000 0.784 227 P CB 0.430 31.491 31.700 -1.065 0.000 0.923 228 N N -0.441 118.181 118.700 -0.131 0.000 2.818 228 N HA -0.165 4.569 4.740 -0.010 0.000 0.250 228 N C 0.725 176.256 175.510 0.035 0.000 1.108 228 N CA 0.458 53.492 53.050 -0.026 0.000 0.745 228 N CB -1.464 37.040 38.487 0.028 0.000 1.104 228 N HN 0.471 nan 8.380 nan 0.000 0.557 229 Q N 0.067 119.895 119.800 0.047 0.000 2.226 229 Q HA -0.074 4.260 4.340 -0.010 0.000 0.204 229 Q C 0.746 176.770 176.000 0.040 0.000 0.975 229 Q CA 1.243 57.086 55.803 0.065 0.000 0.866 229 Q CB 0.004 28.795 28.738 0.089 0.000 0.915 229 Q HN 0.576 nan 8.270 nan 0.000 0.440 230 D N 0.275 120.691 120.400 0.027 0.000 2.349 230 D HA -0.017 4.617 4.640 -0.010 0.000 0.224 230 D C 1.087 177.398 176.300 0.019 0.000 1.029 230 D CA 0.292 54.304 54.000 0.020 0.000 0.879 230 D CB 0.279 41.089 40.800 0.016 0.000 0.906 230 D HN 0.474 nan 8.370 nan 0.000 0.528 231 N N 0.058 118.772 118.700 0.023 0.000 2.506 231 N HA -0.024 4.710 4.740 -0.010 0.000 0.134 231 N C 1.435 176.962 175.510 0.028 0.000 1.826 231 N CA -0.374 52.690 53.050 0.023 0.000 1.300 231 N CB 0.397 38.898 38.487 0.023 0.000 0.947 231 N HN -0.077 nan 8.380 nan 0.000 0.489 232 R N 0.654 121.179 120.500 0.041 0.000 2.240 232 R HA 0.344 4.678 4.340 -0.010 0.000 0.203 232 R C 0.917 177.256 176.300 0.065 0.000 1.011 232 R CA 0.798 56.926 56.100 0.046 0.000 1.007 232 R CB -0.370 29.961 30.300 0.052 0.000 0.911 232 R HN 0.623 nan 8.270 nan 0.000 0.468 233 G N 0.118 108.971 108.800 0.088 0.000 2.757 233 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.638 233 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.638 233 G C -0.725 174.306 174.900 0.218 0.000 1.344 233 G CA -0.363 44.814 45.100 0.128 0.000 0.855 233 G HN 0.177 nan 8.290 nan 0.000 0.537 234 T N 1.060 115.790 114.554 0.293 0.000 2.910 234 T HA 0.383 4.726 4.350 -0.010 0.000 0.293 234 T C 0.633 175.578 174.700 0.408 0.000 1.015 234 T CA 0.066 62.410 62.100 0.406 0.000 1.094 234 T CB 0.811 69.956 68.868 0.462 0.000 0.968 234 T HN 0.660 nan 8.240 nan 0.000 0.521 235 H N 3.909 123.201 119.070 0.370 0.000 3.091 235 H HA 0.079 4.629 4.556 -0.010 0.000 0.289 235 H C -0.547 174.889 175.328 0.180 0.000 0.995 235 H CA -0.159 55.985 56.048 0.161 0.000 1.461 235 H CB 0.135 29.863 29.762 -0.057 0.000 1.510 235 H HN 0.245 nan 8.280 nan 0.000 0.546 236 I N 5.250 125.673 120.570 -0.244 0.000 2.392 236 I HA 0.116 4.280 4.170 -0.010 0.000 0.295 236 I C 0.491 176.339 176.117 -0.448 0.000 0.985 236 I CA -0.460 60.724 61.300 -0.193 0.000 1.221 236 I CB 1.282 39.269 38.000 -0.023 0.000 1.366 236 I HN 0.646 nan 8.210 nan 0.000 0.467 237 N N 5.591 124.144 118.700 -0.244 0.000 2.380 237 N HA 0.641 5.375 4.740 -0.010 0.000 0.290 237 N C -1.014 174.489 175.510 -0.013 0.000 1.236 237 N CA -0.534 52.436 53.050 -0.134 0.000 0.780 237 N CB 2.510 40.979 38.487 -0.030 0.000 1.438 237 N HN 0.548 nan 8.380 nan 0.000 0.491 238 I N -1.949 118.620 120.570 -0.002 0.000 2.797 238 I HA 0.606 4.770 4.170 -0.010 0.000 0.307 238 I C 0.092 176.220 176.117 0.018 0.000 1.033 238 I CA -0.842 60.468 61.300 0.016 0.000 1.071 238 I CB 1.930 39.941 38.000 0.019 0.000 1.255 238 I HN 0.306 nan 8.210 nan 0.000 0.445 239 S N 2.377 118.080 115.700 0.005 0.000 2.578 239 S HA 0.900 5.364 4.470 -0.010 0.000 0.283 239 S C -0.207 174.403 174.600 0.016 0.000 1.195 239 S CA 0.163 58.364 58.200 0.000 0.000 1.050 239 S CB 0.970 64.147 63.200 -0.038 0.000 1.012 239 S HN 1.176 nan 8.310 nan 0.000 0.511 240 G N 1.949 110.757 108.800 0.013 0.000 2.663 240 G HA2 0.668 4.622 3.960 -0.010 0.000 0.299 240 G HA3 0.668 4.622 3.960 -0.010 0.000 0.299 240 G C -1.866 173.080 174.900 0.076 0.000 1.372 240 G CA -0.583 44.567 45.100 0.082 0.000 0.781 240 G HN 0.898 nan 8.290 nan 0.000 0.491 241 I N -0.758 119.932 120.570 0.201 0.000 2.841 241 I HA 0.741 4.905 4.170 -0.010 0.000 0.298 241 I C -0.996 175.333 176.117 0.354 0.000 1.304 241 I CA -0.890 60.538 61.300 0.214 0.000 1.019 241 I CB 2.139 40.267 38.000 0.213 0.000 1.282 241 I HN 1.087 nan 8.210 nan 0.000 0.432 242 A N 7.064 130.072 122.820 0.314 0.000 2.549 242 A HA 0.632 4.946 4.320 -0.010 0.000 0.297 242 A C -1.248 176.500 177.584 0.274 0.000 1.061 242 A CA -0.645 51.609 52.037 0.362 0.000 0.690 242 A CB 1.861 21.087 19.000 0.376 0.000 1.287 242 A HN 0.781 nan 8.150 nan 0.000 0.402 243 M N 2.372 122.113 119.600 0.236 0.000 2.185 243 M HA 0.378 4.852 4.480 -0.010 0.000 0.357 243 M C 0.626 177.006 176.300 0.133 0.000 1.260 243 M CA -0.074 55.318 55.300 0.153 0.000 1.124 243 M CB 0.792 33.467 32.600 0.124 0.000 1.600 243 M HN 0.906 nan 8.290 nan 0.000 0.467 244 T N 1.263 115.863 114.554 0.076 0.000 2.910 244 T HA 0.195 4.539 4.350 -0.010 0.000 0.293 244 T C 0.794 175.507 174.700 0.021 0.000 1.015 244 T CA -0.736 61.384 62.100 0.033 0.000 1.094 244 T CB 1.226 70.065 68.868 -0.047 0.000 0.968 244 T HN 0.887 nan 8.240 nan 0.000 0.521 245 K N 0.967 121.378 120.400 0.017 0.000 2.280 245 K HA -0.131 4.183 4.320 -0.010 0.000 0.202 245 K C 2.179 178.777 176.600 -0.004 0.000 1.047 245 K CA 1.427 57.722 56.287 0.014 0.000 0.942 245 K CB -0.351 32.157 32.500 0.014 0.000 0.739 245 K HN 0.754 nan 8.250 nan 0.000 0.457 246 S N -0.431 115.253 115.700 -0.027 0.000 2.527 246 S HA -0.013 4.451 4.470 -0.010 0.000 0.222 246 S C 0.848 175.424 174.600 -0.039 0.000 0.985 246 S CA -0.003 58.173 58.200 -0.039 0.000 0.921 246 S CB -0.012 63.146 63.200 -0.069 0.000 0.772 246 S HN 0.191 nan 8.310 nan 0.000 0.529 247 S N 1.803 117.483 115.700 -0.033 0.000 2.596 247 S HA 0.100 4.564 4.470 -0.010 0.000 0.298 247 S C 0.848 175.441 174.600 -0.012 0.000 1.255 247 S CA -0.267 57.918 58.200 -0.026 0.000 1.083 247 S CB 0.186 63.383 63.200 -0.005 0.000 0.837 247 S HN 0.335 nan 8.310 nan 0.000 0.499 248 K N 3.364 123.756 120.400 -0.014 0.000 2.355 248 K HA 0.186 4.500 4.320 -0.010 0.000 0.198 248 K C -0.162 176.440 176.600 0.003 0.000 1.039 248 K CA 0.119 56.404 56.287 -0.004 0.000 1.075 248 K CB 0.129 32.626 32.500 -0.005 0.000 0.870 248 K HN 0.531 nan 8.250 nan 0.000 0.540 249 N N 2.047 120.750 118.700 0.004 0.000 2.908 249 N HA 0.109 4.843 4.740 -0.010 0.000 0.316 249 N C 0.656 176.182 175.510 0.027 0.000 1.619 249 N CA 0.002 53.062 53.050 0.017 0.000 1.045 249 N CB 1.044 39.541 38.487 0.017 0.000 1.357 249 N HN 0.178 nan 8.380 nan 0.000 0.501 250 Q N -0.039 119.777 119.800 0.026 0.000 2.167 250 Q HA -0.164 4.170 4.340 -0.010 0.000 0.202 250 Q C 0.994 177.020 176.000 0.044 0.000 0.970 250 Q CA 1.294 57.117 55.803 0.033 0.000 0.855 250 Q CB 0.133 28.888 28.738 0.029 0.000 0.911 250 Q HN 0.391 nan 8.270 nan 0.000 0.438 251 D N 0.512 120.938 120.400 0.042 0.000 2.097 251 D HA -0.136 4.498 4.640 -0.010 0.000 0.195 251 D C 1.819 178.169 176.300 0.082 0.000 0.989 251 D CA 1.453 55.483 54.000 0.050 0.000 0.827 251 D CB -0.006 40.816 40.800 0.036 0.000 0.966 251 D HN 0.220 nan 8.370 nan 0.000 0.456 252 A N 0.379 123.257 122.820 0.097 0.000 1.933 252 A HA 0.040 4.354 4.320 -0.010 0.000 0.218 252 A C 2.347 180.039 177.584 0.179 0.000 1.175 252 A CA 2.070 54.210 52.037 0.173 0.000 0.628 252 A CB -1.025 18.066 19.000 0.151 0.000 0.814 252 A HN 0.332 nan 8.150 nan 0.000 0.444 253 A N -0.017 122.864 122.820 0.102 0.000 1.877 253 A HA -0.165 4.149 4.320 -0.010 0.000 0.216 253 A C 2.116 179.768 177.584 0.114 0.000 1.186 253 A CA 1.812 53.902 52.037 0.088 0.000 0.620 253 A CB -0.427 18.606 19.000 0.055 0.000 0.822 253 A HN 0.546 nan 8.150 nan 0.000 0.443 254 K N -0.198 120.253 120.400 0.084 0.000 2.057 254 K HA -0.105 4.209 4.320 -0.010 0.000 0.206 254 K C 2.081 178.722 176.600 0.068 0.000 1.050 254 K CA 1.485 57.801 56.287 0.050 0.000 0.935 254 K CB -0.160 32.358 32.500 0.030 0.000 0.715 254 K HN 0.396 nan 8.250 nan 0.000 0.439 255 K N 0.169 120.646 120.400 0.128 0.000 2.057 255 K HA -0.151 4.163 4.320 -0.010 0.000 0.207 255 K C 1.993 178.736 176.600 0.239 0.000 1.049 255 K CA 1.366 57.766 56.287 0.187 0.000 0.931 255 K CB -0.202 32.454 32.500 0.260 0.000 0.714 255 K HN 0.058 nan 8.250 nan 0.000 0.440 256 F N 1.526 121.471 119.950 -0.009 0.000 2.146 256 F HA -0.156 4.365 4.527 -0.010 0.000 0.298 256 F C 2.134 177.883 175.800 -0.085 0.000 1.096 256 F CA 1.423 59.213 58.000 -0.350 0.000 1.275 256 F CB -0.069 38.544 39.000 -0.645 0.000 1.008 256 F HN -0.072 nan 8.300 nan 0.000 0.480 257 M N -0.038 119.579 119.600 0.029 0.000 2.080 257 M HA -0.235 4.239 4.480 -0.010 0.000 0.260 257 M C 2.057 178.309 176.300 -0.079 0.000 1.068 257 M CA 2.029 57.311 55.300 -0.030 0.000 1.109 257 M CB -0.567 32.010 32.600 -0.039 0.000 1.342 257 M HN 0.145 nan 8.290 nan 0.000 0.405 258 E N -0.292 119.884 120.200 -0.040 0.000 2.106 258 E HA -0.198 4.146 4.350 -0.010 0.000 0.192 258 E C 1.803 178.366 176.600 -0.062 0.000 0.984 258 E CA 1.150 57.536 56.400 -0.023 0.000 0.806 258 E CB -0.246 29.369 29.700 -0.142 0.000 0.750 258 E HN 0.399 nan 8.360 nan 0.000 0.458 259 F N 1.252 121.064 119.950 -0.229 0.000 2.161 259 F HA -0.204 4.317 4.527 -0.010 0.000 0.300 259 F C 2.051 177.689 175.800 -0.271 0.000 1.089 259 F CA 1.146 59.011 58.000 -0.225 0.000 1.282 259 F CB 0.036 38.948 39.000 -0.147 0.000 1.010 259 F HN -0.030 nan 8.300 nan 0.000 0.485 260 M N -0.492 118.905 119.600 -0.339 0.000 2.374 260 M HA -0.102 4.372 4.480 -0.010 0.000 0.264 260 M C 1.582 177.749 176.300 -0.221 0.000 1.067 260 M CA 0.931 56.023 55.300 -0.346 0.000 1.103 260 M CB -0.986 31.449 32.600 -0.274 0.000 1.402 260 M HN 0.136 nan 8.290 nan 0.000 0.444 261 L N 0.187 121.348 121.223 -0.103 0.000 2.628 261 L HA 0.141 4.475 4.340 -0.010 0.000 0.229 261 L C 1.014 177.861 176.870 -0.039 0.000 1.137 261 L CA 0.212 55.039 54.840 -0.021 0.000 0.909 261 L CB -0.938 41.187 42.059 0.108 0.000 1.137 261 L HN 0.243 nan 8.230 nan 0.000 0.470 262 S N -0.597 115.017 115.700 -0.143 0.000 2.593 262 S HA 0.218 4.682 4.470 -0.010 0.000 0.269 262 S C -1.492 172.960 174.600 -0.246 0.000 1.334 262 S CA -0.908 57.187 58.200 -0.176 0.000 1.015 262 S CB 1.076 64.087 63.200 -0.316 0.000 0.912 262 S HN -0.055 nan 8.310 nan 0.000 0.541 263 P HA -0.163 nan 4.420 nan 0.000 0.215 263 P C 1.437 178.621 177.300 -0.192 0.000 1.157 263 P CA 1.525 64.501 63.100 -0.205 0.000 0.874 263 P CB 0.035 31.636 31.700 -0.166 0.000 0.790 264 E N -0.828 119.251 120.200 -0.201 0.000 2.106 264 E HA -0.152 4.192 4.350 -0.010 0.000 0.192 264 E C 1.762 178.224 176.600 -0.230 0.000 0.984 264 E CA 0.960 57.249 56.400 -0.185 0.000 0.806 264 E CB -0.236 29.375 29.700 -0.150 0.000 0.750 264 E HN 0.022 nan 8.360 nan 0.000 0.458 265 I N 1.171 121.537 120.570 -0.341 0.000 2.406 265 I HA -0.171 3.993 4.170 -0.010 0.000 0.249 265 I C 2.355 178.317 176.117 -0.258 0.000 1.122 265 I CA 0.950 62.036 61.300 -0.356 0.000 1.431 265 I CB -1.182 36.466 38.000 -0.586 0.000 1.087 265 I HN 0.229 nan 8.210 nan 0.000 0.424 266 Q N 0.760 120.418 119.800 -0.236 0.000 2.124 266 Q HA -0.228 4.106 4.340 -0.010 0.000 0.202 266 Q C 2.154 178.056 176.000 -0.164 0.000 0.977 266 Q CA 1.238 56.932 55.803 -0.182 0.000 0.850 266 Q CB -0.251 28.389 28.738 -0.163 0.000 0.901 266 Q HN 0.279 nan 8.270 nan 0.000 0.429 267 K N 1.309 121.612 120.400 -0.162 0.000 2.057 267 K HA -0.046 4.268 4.320 -0.010 0.000 0.207 267 K C 1.897 178.399 176.600 -0.165 0.000 1.049 267 K CA 0.934 57.135 56.287 -0.144 0.000 0.931 267 K CB -0.414 32.012 32.500 -0.123 0.000 0.714 267 K HN 0.151 nan 8.250 nan 0.000 0.440 268 I N 0.303 120.771 120.570 -0.171 0.000 2.286 268 I HA -0.274 3.890 4.170 -0.010 0.000 0.248 268 I C 1.995 177.974 176.117 -0.230 0.000 1.115 268 I CA 0.973 62.166 61.300 -0.179 0.000 1.392 268 I CB -0.206 37.707 38.000 -0.146 0.000 1.065 268 I HN 0.097 nan 8.210 nan 0.000 0.418 269 L N -0.202 120.885 121.223 -0.226 0.000 2.083 269 L HA -0.232 4.102 4.340 -0.010 0.000 0.209 269 L C 2.616 179.303 176.870 -0.306 0.000 1.083 269 L CA 1.683 56.365 54.840 -0.263 0.000 0.752 269 L CB -0.635 41.289 42.059 -0.226 0.000 0.899 269 L HN 0.280 nan 8.230 nan 0.000 0.433 270 T N -1.696 112.702 114.554 -0.260 0.000 2.976 270 T HA -0.097 4.247 4.350 -0.010 0.000 0.257 270 T C 1.416 175.876 174.700 -0.399 0.000 1.051 270 T CA 0.956 62.892 62.100 -0.274 0.000 1.141 270 T CB 0.019 68.794 68.868 -0.155 0.000 0.881 270 T HN 0.215 nan 8.240 nan 0.000 0.461 271 D N 0.423 120.612 120.400 -0.351 0.000 2.149 271 D HA 0.073 4.707 4.640 -0.010 0.000 0.201 271 D C 2.147 178.086 176.300 -0.602 0.000 0.972 271 D CA 0.937 54.719 54.000 -0.363 0.000 0.835 271 D CB -0.026 40.654 40.800 -0.200 0.000 0.966 271 D HN 0.313 nan 8.370 nan 0.000 0.476 272 S N -0.652 114.715 115.700 -0.554 0.000 2.506 272 S HA 0.064 4.528 4.470 -0.010 0.000 0.219 272 S C 1.330 175.605 174.600 -0.543 0.000 1.031 272 S CA -0.107 57.815 58.200 -0.463 0.000 0.911 272 S CB 0.441 63.515 63.200 -0.209 0.000 0.812 272 S HN 0.071 nan 8.310 nan 0.000 0.497 273 N N -0.126 118.210 118.700 -0.607 0.000 2.171 273 N HA 0.180 4.914 4.740 -0.010 0.000 0.212 273 N C -0.870 174.460 175.510 -0.300 0.000 1.184 273 N CA -0.234 52.567 53.050 -0.415 0.000 0.888 273 N CB 0.041 38.244 38.487 -0.474 0.000 1.038 273 N HN 0.173 nan 8.380 nan 0.000 0.517 274 Y N -0.477 119.731 120.300 -0.152 0.000 4.409 274 Y HA -0.281 4.263 4.550 -0.010 0.000 0.228 274 Y C -0.101 175.706 175.900 -0.154 0.000 1.108 274 Y CA 0.338 58.371 58.100 -0.111 0.000 1.955 274 Y CB -2.537 35.937 38.460 0.024 0.000 1.615 274 Y HN 0.199 nan 8.280 nan 0.000 0.665 275 E N -0.488 119.569 120.200 -0.238 0.000 2.280 275 E HA 0.522 4.866 4.350 -0.010 0.000 0.261 275 E C -0.331 176.098 176.600 -0.285 0.000 1.088 275 E CA -0.979 55.242 56.400 -0.299 0.000 0.915 275 E CB 0.605 30.084 29.700 -0.370 0.000 1.141 275 E HN 0.116 nan 8.360 nan 0.000 0.433 276 F N 2.247 122.225 119.950 0.046 0.000 2.420 276 F HA 0.226 4.747 4.527 -0.010 0.000 0.352 276 F C -1.676 174.113 175.800 -0.019 0.000 1.108 276 F CA -2.234 55.793 58.000 0.045 0.000 1.162 276 F CB 0.561 39.624 39.000 0.104 0.000 1.118 276 F HN 0.151 nan 8.300 nan 0.000 0.510 277 P HA 0.006 nan 4.420 nan 0.000 0.269 277 P C 0.639 177.971 177.300 0.053 0.000 1.215 277 P CA -0.138 62.983 63.100 0.035 0.000 0.780 277 P CB 1.296 32.995 31.700 -0.001 0.000 0.898 278 I N 0.309 120.889 120.570 0.016 0.000 2.333 278 I HA -0.012 4.152 4.170 -0.010 0.000 0.246 278 I C 1.488 177.612 176.117 0.012 0.000 1.106 278 I CA 0.901 62.212 61.300 0.017 0.000 1.411 278 I CB -0.834 37.176 38.000 0.017 0.000 1.082 278 I HN 0.352 nan 8.210 nan 0.000 0.420 279 R N 2.709 123.204 120.500 -0.009 0.000 2.590 279 R HA -0.041 4.293 4.340 -0.010 0.000 0.274 279 R C 1.036 177.337 176.300 0.002 0.000 1.061 279 R CA 0.065 56.160 56.100 -0.007 0.000 1.081 279 R CB 0.186 30.429 30.300 -0.094 0.000 0.984 279 R HN 0.287 nan 8.270 nan 0.000 0.448 280 N N 1.067 119.783 118.700 0.026 0.000 2.322 280 N HA -0.089 4.645 4.740 -0.010 0.000 0.194 280 N C -0.238 175.276 175.510 0.006 0.000 1.126 280 N CA 0.213 53.273 53.050 0.017 0.000 0.845 280 N CB 0.299 38.799 38.487 0.023 0.000 0.976 280 N HN 0.579 nan 8.380 nan 0.000 0.475 281 D N -0.902 119.494 120.400 -0.007 0.000 2.501 281 D HA 0.109 4.743 4.640 -0.010 0.000 0.224 281 D C -0.733 175.540 176.300 -0.044 0.000 1.202 281 D CA -0.541 53.446 54.000 -0.021 0.000 0.829 281 D CB -0.115 40.677 40.800 -0.014 0.000 1.023 281 D HN -0.049 nan 8.370 nan 0.000 0.499 282 V N 1.389 121.276 119.914 -0.045 0.000 2.334 282 V HA 0.182 4.296 4.120 -0.010 0.000 0.281 282 V C 0.332 176.408 176.094 -0.030 0.000 1.016 282 V CA -0.874 61.394 62.300 -0.053 0.000 0.832 282 V CB 1.565 33.344 31.823 -0.073 0.000 0.999 282 V HN 0.046 nan 8.190 nan 0.000 0.439 283 E N 3.966 124.148 120.200 -0.030 0.000 2.414 283 E HA 0.160 4.504 4.350 -0.010 0.000 0.263 283 E C -0.149 176.442 176.600 -0.016 0.000 1.000 283 E CA -0.010 56.379 56.400 -0.017 0.000 0.914 283 E CB 0.989 30.676 29.700 -0.021 0.000 0.948 283 E HN 0.485 nan 8.360 nan 0.000 0.444 284 L N 2.049 123.277 121.223 0.008 0.000 2.483 284 L HA -0.015 4.319 4.340 -0.010 0.000 0.276 284 L C 1.191 178.044 176.870 -0.027 0.000 1.213 284 L CA -0.127 54.719 54.840 0.011 0.000 0.843 284 L CB 0.120 42.218 42.059 0.066 0.000 1.107 284 L HN 0.528 nan 8.230 nan 0.000 0.487 285 S N 1.427 117.093 115.700 -0.057 0.000 2.584 285 S HA 0.052 4.516 4.470 -0.010 0.000 0.270 285 S C 0.774 175.344 174.600 -0.050 0.000 1.346 285 S CA -0.767 57.399 58.200 -0.055 0.000 1.018 285 S CB 1.162 64.322 63.200 -0.068 0.000 0.899 285 S HN 0.574 nan 8.310 nan 0.000 0.542 286 Q N 1.462 121.244 119.800 -0.030 0.000 2.124 286 Q HA -0.063 4.271 4.340 -0.010 0.000 0.202 286 Q C 2.234 178.179 176.000 -0.091 0.000 0.977 286 Q CA 1.956 57.734 55.803 -0.041 0.000 0.850 286 Q CB -1.645 27.081 28.738 -0.019 0.000 0.901 286 Q HN 0.889 nan 8.270 nan 0.000 0.429 287 T N 1.161 115.655 114.554 -0.099 0.000 2.720 287 T HA -0.089 4.255 4.350 -0.010 0.000 0.268 287 T C 2.072 176.403 174.700 -0.615 0.000 1.037 287 T CA 1.406 63.362 62.100 -0.240 0.000 1.144 287 T CB -0.183 68.570 68.868 -0.191 0.000 0.864 287 T HN 0.059 nan 8.240 nan 0.000 0.444 288 V N 1.317 120.892 119.914 -0.566 0.000 2.427 288 V HA -0.125 3.989 4.120 -0.010 0.000 0.248 288 V C 2.381 178.240 176.094 -0.392 0.000 1.051 288 V CA 1.429 63.200 62.300 -0.883 0.000 1.048 288 V CB -0.467 31.136 31.823 -0.366 0.000 0.666 288 V HN 0.475 nan 8.190 nan 0.000 0.456 289 K N -0.096 120.211 120.400 -0.155 0.000 2.152 289 K HA -0.211 4.103 4.320 -0.010 0.000 0.206 289 K C 1.757 178.367 176.600 0.018 0.000 1.048 289 K CA 1.653 57.934 56.287 -0.009 0.000 0.933 289 K CB -0.270 32.227 32.500 -0.004 0.000 0.721 289 K HN 0.396 nan 8.250 nan 0.000 0.447 290 D N 0.032 120.391 120.400 -0.069 0.000 2.312 290 D HA -0.078 4.556 4.640 -0.010 0.000 0.211 290 D C 1.418 177.833 176.300 0.191 0.000 0.964 290 D CA 0.634 54.652 54.000 0.030 0.000 0.877 290 D CB -0.029 40.763 40.800 -0.014 0.000 0.924 290 D HN 0.059 nan 8.370 nan 0.000 0.515 291 F N 0.710 120.765 119.950 0.174 0.000 2.216 291 F HA 0.126 4.647 4.527 -0.009 0.000 0.300 291 F C 1.918 177.958 175.800 0.400 0.000 1.085 291 F CA 0.931 59.084 58.000 0.256 0.000 1.326 291 F CB -0.890 38.319 39.000 0.348 0.000 1.027 291 F HN -0.044 nan 8.300 nan 0.000 0.497 292 G N -0.556 108.539 108.800 0.492 0.000 2.612 292 G HA2 0.027 3.981 3.960 -0.010 0.000 0.686 292 G HA3 0.027 3.981 3.960 -0.010 0.000 0.686 292 G C -0.249 174.831 174.900 0.300 0.000 1.274 292 G CA -0.690 44.630 45.100 0.366 0.000 0.849 292 G HN 0.392 nan 8.290 nan 0.000 0.595 293 T N -1.496 113.152 114.554 0.157 0.000 2.913 293 T HA 0.865 5.209 4.350 -0.010 0.000 0.287 293 T C -0.043 174.644 174.700 -0.022 0.000 1.008 293 T CA 0.443 62.566 62.100 0.040 0.000 1.067 293 T CB 1.484 70.339 68.868 -0.021 0.000 0.996 293 T HN 1.993 nan 8.240 nan 0.000 0.513 294 F N -2.170 117.535 119.950 -0.409 0.000 2.719 294 F HA 0.641 5.163 4.527 -0.009 0.000 0.309 294 F C -1.024 174.608 175.800 -0.280 0.000 1.138 294 F CA -1.639 56.077 58.000 -0.472 0.000 0.943 294 F CB 1.407 39.742 39.000 -1.107 0.000 1.304 294 F HN 0.448 nan 8.300 nan 0.000 0.445 295 K N 1.993 122.337 120.400 -0.093 0.000 2.322 295 K HA 0.288 4.602 4.320 -0.010 0.000 0.283 295 K C -0.809 175.769 176.600 -0.037 0.000 1.042 295 K CA -0.362 55.855 56.287 -0.116 0.000 0.958 295 K CB 1.050 33.540 32.500 -0.016 0.000 0.984 295 K HN 0.650 nan 8.250 nan 0.000 0.473 296 E N 1.684 121.796 120.200 -0.146 0.000 2.204 296 E HA 0.037 4.381 4.350 -0.010 0.000 0.276 296 E C -0.846 175.760 176.600 0.011 0.000 0.974 296 E CA -0.829 55.551 56.400 -0.034 0.000 0.815 296 E CB 1.217 30.822 29.700 -0.158 0.000 1.119 296 E HN 0.415 nan 8.360 nan 0.000 0.393 297 D N 1.945 122.392 120.400 0.080 0.000 2.493 297 D HA -0.076 4.558 4.640 -0.010 0.000 0.240 297 D C 0.469 176.776 176.300 0.013 0.000 1.142 297 D CA 0.416 54.454 54.000 0.063 0.000 0.872 297 D CB 0.900 41.766 40.800 0.110 0.000 1.173 297 D HN 0.304 nan 8.370 nan 0.000 0.467 298 Q N 2.842 122.636 119.800 -0.009 0.000 2.451 298 Q HA 0.107 4.441 4.340 -0.010 0.000 0.206 298 Q C 0.753 176.738 176.000 -0.023 0.000 0.947 298 Q CA -0.236 55.541 55.803 -0.043 0.000 0.937 298 Q CB 0.160 28.861 28.738 -0.061 0.000 1.025 298 Q HN 0.608 nan 8.270 nan 0.000 0.511 299 I N 3.021 123.596 120.570 0.008 0.000 2.710 299 I HA 0.004 4.168 4.170 -0.010 0.000 0.286 299 I C -2.064 174.078 176.117 0.041 0.000 1.181 299 I CA -1.641 59.671 61.300 0.021 0.000 1.430 299 I CB 0.911 38.929 38.000 0.029 0.000 1.367 299 I HN -0.066 nan 8.210 nan 0.000 0.577 300 P HA -0.030 nan 4.420 nan 0.000 0.268 300 P C 0.771 178.129 177.300 0.096 0.000 1.204 300 P CA -0.321 62.839 63.100 0.100 0.000 0.768 300 P CB 0.768 32.528 31.700 0.100 0.000 0.842 301 V N 1.219 121.202 119.914 0.115 0.000 2.490 301 V HA -0.234 3.880 4.120 -0.010 0.000 0.250 301 V C 1.946 178.067 176.094 0.045 0.000 1.061 301 V CA 2.099 64.433 62.300 0.057 0.000 1.064 301 V CB -1.889 29.945 31.823 0.019 0.000 0.670 301 V HN 0.594 nan 8.190 nan 0.000 0.461 302 S N 0.835 116.621 115.700 0.143 0.000 2.383 302 S HA -0.315 4.149 4.470 -0.010 0.000 0.229 302 S C 2.095 176.749 174.600 0.090 0.000 1.030 302 S CA 1.929 60.229 58.200 0.165 0.000 1.002 302 S CB -0.655 62.736 63.200 0.318 0.000 0.829 302 S HN 0.746 nan 8.310 nan 0.000 0.467 303 K N 1.110 121.556 120.400 0.076 0.000 2.057 303 K HA 0.026 4.340 4.320 -0.010 0.000 0.206 303 K C 2.117 178.733 176.600 0.027 0.000 1.050 303 K CA 1.382 57.698 56.287 0.047 0.000 0.935 303 K CB -0.387 32.138 32.500 0.041 0.000 0.715 303 K HN 0.483 nan 8.250 nan 0.000 0.439 304 I N 1.233 121.820 120.570 0.027 0.000 2.118 304 I HA -0.310 3.854 4.170 -0.010 0.000 0.241 304 I C 2.421 178.539 176.117 0.002 0.000 1.070 304 I CA 1.527 62.837 61.300 0.017 0.000 1.327 304 I CB -0.431 37.597 38.000 0.048 0.000 1.034 304 I HN 0.253 nan 8.210 nan 0.000 0.405 305 A N 0.062 122.878 122.820 -0.005 0.000 2.067 305 A HA -0.187 4.127 4.320 -0.010 0.000 0.219 305 A C 2.071 179.653 177.584 -0.004 0.000 1.158 305 A CA 1.273 53.296 52.037 -0.022 0.000 0.661 305 A CB -0.615 18.341 19.000 -0.073 0.000 0.801 305 A HN 0.485 nan 8.150 nan 0.000 0.452 306 E N 0.209 120.416 120.200 0.011 0.000 2.333 306 E HA -0.117 4.227 4.350 -0.010 0.000 0.198 306 E C 0.497 177.099 176.600 0.004 0.000 1.007 306 E CA 0.726 57.135 56.400 0.015 0.000 0.845 306 E CB -0.088 29.625 29.700 0.022 0.000 0.766 306 E HN 0.599 nan 8.360 nan 0.000 0.507 307 N N 0.314 119.010 118.700 -0.007 0.000 2.238 307 N HA 0.033 4.767 4.740 -0.010 0.000 0.222 307 N C 1.140 176.637 175.510 -0.021 0.000 1.133 307 N CA 0.032 53.071 53.050 -0.019 0.000 0.854 307 N CB 0.585 39.051 38.487 -0.036 0.000 1.041 307 N HN 0.116 nan 8.380 nan 0.000 0.510 308 I N 1.815 122.380 120.570 -0.009 0.000 2.315 308 I HA -0.173 3.991 4.170 -0.010 0.000 0.248 308 I C 1.977 178.098 176.117 0.007 0.000 1.117 308 I CA 1.549 62.849 61.300 -0.001 0.000 1.404 308 I CB 0.135 38.140 38.000 0.008 0.000 1.071 308 I HN -0.087 nan 8.210 nan 0.000 0.419 309 K N -0.079 120.326 120.400 0.008 0.000 2.057 309 K HA -0.240 4.074 4.320 -0.010 0.000 0.207 309 K C 2.120 178.725 176.600 0.009 0.000 1.049 309 K CA 1.805 58.100 56.287 0.013 0.000 0.931 309 K CB -0.248 32.260 32.500 0.014 0.000 0.714 309 K HN 0.417 nan 8.250 nan 0.000 0.440 310 E N 0.633 120.830 120.200 -0.005 0.000 2.106 310 E HA -0.156 4.188 4.350 -0.010 0.000 0.192 310 E C 1.922 178.501 176.600 -0.035 0.000 0.984 310 E CA 0.829 57.220 56.400 -0.014 0.000 0.806 310 E CB 0.009 29.696 29.700 -0.021 0.000 0.750 310 E HN 0.314 nan 8.360 nan 0.000 0.458 311 A N 0.544 123.331 122.820 -0.054 0.000 1.883 311 A HA -0.172 4.142 4.320 -0.010 0.000 0.217 311 A C 2.402 179.961 177.584 -0.041 0.000 1.186 311 A CA 1.583 53.553 52.037 -0.112 0.000 0.624 311 A CB -0.834 18.109 19.000 -0.096 0.000 0.822 311 A HN 0.225 nan 8.150 nan 0.000 0.444 312 V N 0.057 119.999 119.914 0.046 0.000 2.287 312 V HA -0.328 3.786 4.120 -0.010 0.000 0.248 312 V C 2.502 178.656 176.094 0.101 0.000 1.053 312 V CA 2.558 64.923 62.300 0.108 0.000 1.027 312 V CB -0.708 31.160 31.823 0.073 0.000 0.646 312 V HN 0.573 nan 8.190 nan 0.000 0.447 313 K N -0.459 119.974 120.400 0.054 0.000 2.057 313 K HA -0.078 4.236 4.320 -0.010 0.000 0.207 313 K C 2.030 178.666 176.600 0.061 0.000 1.049 313 K CA 1.488 57.807 56.287 0.054 0.000 0.931 313 K CB -0.263 32.256 32.500 0.032 0.000 0.714 313 K HN 0.405 nan 8.250 nan 0.000 0.440 314 I N -0.156 120.426 120.570 0.021 0.000 2.179 314 I HA -0.298 3.866 4.170 -0.010 0.000 0.242 314 I C 1.951 178.126 176.117 0.097 0.000 1.088 314 I CA 1.475 62.782 61.300 0.013 0.000 1.357 314 I CB -0.310 37.644 38.000 -0.077 0.000 1.051 314 I HN 0.203 nan 8.210 nan 0.000 0.409 315 Y N 1.004 121.344 120.300 0.068 0.000 2.181 315 Y HA -0.296 4.247 4.550 -0.011 0.000 0.288 315 Y C 2.431 178.442 175.900 0.186 0.000 1.146 315 Y CA 0.914 59.070 58.100 0.093 0.000 1.164 315 Y CB -0.147 38.256 38.460 -0.095 0.000 0.982 315 Y HN 0.210 nan 8.280 nan 0.000 0.515 316 D N 0.062 120.627 120.400 0.274 0.000 2.117 316 D HA -0.160 4.474 4.640 -0.010 0.000 0.197 316 D C 1.820 178.214 176.300 0.158 0.000 0.987 316 D CA 1.384 55.496 54.000 0.187 0.000 0.829 316 D CB -0.259 40.613 40.800 0.120 0.000 0.961 316 D HN 0.456 nan 8.370 nan 0.000 0.460 317 E N -0.009 120.275 120.200 0.139 0.000 2.106 317 E HA -0.117 4.227 4.350 -0.010 0.000 0.192 317 E C 2.140 178.804 176.600 0.106 0.000 0.984 317 E CA 1.007 57.467 56.400 0.101 0.000 0.806 317 E CB 0.118 29.865 29.700 0.079 0.000 0.750 317 E HN 0.273 nan 8.360 nan 0.000 0.458 318 V N -2.810 117.200 119.914 0.160 0.000 3.461 318 V HA 0.315 4.429 4.120 -0.010 0.000 0.267 318 V C 1.216 177.359 176.094 0.082 0.000 1.186 318 V CA 0.835 63.217 62.300 0.135 0.000 1.154 318 V CB 0.009 31.946 31.823 0.189 0.000 0.802 318 V HN 0.318 nan 8.190 nan 0.000 0.474 319 G N -0.836 108.030 108.800 0.110 0.000 2.143 319 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.175 319 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.175 319 G C -0.282 174.599 174.900 -0.032 0.000 1.004 319 G CA -0.099 45.011 45.100 0.017 0.000 0.671 319 G HN 0.467 nan 8.290 nan 0.000 0.512 320 F N 0.951 120.922 119.950 0.035 0.000 2.435 320 F HA 0.693 5.216 4.527 -0.006 0.000 0.316 320 F C 1.390 177.177 175.800 -0.021 0.000 1.220 320 F CA 1.359 59.352 58.000 -0.012 0.000 1.241 320 F CB 0.633 39.600 39.000 -0.054 0.000 1.234 320 F HN 0.796 nan 8.300 nan 0.000 0.569 321 R N 0.000 120.615 120.500 0.192 0.000 2.786 321 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 321 R CA 0.000 56.159 56.100 0.098 0.000 0.921 321 R CB 0.000 30.346 30.300 0.077 0.000 0.687 321 R HN 0.000 nan 8.270 nan 0.000 0.535