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 1p7k_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELQMTQSPAS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLAEGVPS RFSGSGSGTQ FSLKINSLQP EDFGSYYcQH HYGTPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.411 56.400 0.019 0.000 0.976 1 E CB 0.000 29.723 29.700 0.038 0.000 0.812 2 L N 1.368 122.590 121.223 -0.002 0.000 2.499 2 L HA 0.135 4.485 4.340 0.016 0.000 0.273 2 L C -0.658 176.225 176.870 0.022 0.000 1.195 2 L CA 0.310 55.128 54.840 -0.037 0.000 0.882 2 L CB 0.649 42.594 42.059 -0.190 0.000 1.133 2 L HN 0.535 nan 8.230 nan 0.000 0.483 3 Q N 5.397 125.213 119.800 0.027 0.000 2.312 3 Q HA 0.541 4.891 4.340 0.016 0.000 0.263 3 Q C -0.475 175.565 176.000 0.067 0.000 0.995 3 Q CA -0.740 55.098 55.803 0.058 0.000 0.853 3 Q CB 2.276 31.045 28.738 0.052 0.000 1.300 3 Q HN 0.534 nan 8.270 nan 0.000 0.448 4 M N 2.002 121.656 119.600 0.091 0.000 2.101 4 M HA 0.413 4.903 4.480 0.016 0.000 0.340 4 M C -0.452 175.908 176.300 0.099 0.000 1.057 4 M CA -0.423 54.930 55.300 0.089 0.000 0.984 4 M CB 1.078 33.727 32.600 0.082 0.000 1.560 4 M HN 0.533 nan 8.290 nan 0.000 0.435 5 T N 3.338 117.951 114.554 0.098 0.000 2.801 5 T HA 0.371 4.731 4.350 0.016 0.000 0.306 5 T C -0.034 174.740 174.700 0.122 0.000 1.020 5 T CA -0.411 61.750 62.100 0.101 0.000 0.948 5 T CB 1.005 69.923 68.868 0.084 0.000 0.962 5 T HN 0.548 nan 8.240 nan 0.000 0.465 6 Q N 2.660 122.541 119.800 0.135 0.000 2.256 6 Q HA 0.622 4.972 4.340 0.016 0.000 0.257 6 Q C -0.655 175.433 176.000 0.147 0.000 0.936 6 Q CA -0.571 55.334 55.803 0.170 0.000 0.903 6 Q CB 0.915 29.771 28.738 0.196 0.000 1.263 6 Q HN 0.791 nan 8.270 nan 0.000 0.440 7 S N 3.111 118.904 115.700 0.156 0.000 2.570 7 S HA 0.709 5.188 4.470 0.016 0.000 0.270 7 S C -2.910 171.751 174.600 0.102 0.000 1.149 7 S CA -1.270 56.996 58.200 0.111 0.000 0.837 7 S CB 2.063 65.314 63.200 0.085 0.000 1.124 7 S HN 0.515 nan 8.310 nan 0.000 0.465 8 P HA 0.387 nan 4.420 nan 0.000 0.276 8 P C 0.645 177.982 177.300 0.063 0.000 1.261 8 P CA -0.421 62.713 63.100 0.058 0.000 0.800 8 P CB 0.964 32.688 31.700 0.041 0.000 1.066 9 A N 0.778 123.628 122.820 0.051 0.000 1.968 9 A HA 0.029 4.358 4.320 0.016 0.000 0.217 9 A C 1.285 178.894 177.584 0.041 0.000 1.169 9 A CA 1.416 53.480 52.037 0.045 0.000 0.638 9 A CB -0.590 18.429 19.000 0.032 0.000 0.812 9 A HN 0.603 nan 8.150 nan 0.000 0.446 10 S N -1.560 114.164 115.700 0.041 0.000 2.540 10 S HA 0.626 5.106 4.470 0.016 0.000 0.275 10 S C -1.710 172.926 174.600 0.059 0.000 1.123 10 S CA -0.512 57.718 58.200 0.050 0.000 0.907 10 S CB 1.348 64.564 63.200 0.026 0.000 1.081 10 S HN 0.634 nan 8.310 nan 0.000 0.476 11 L N 3.325 124.601 121.223 0.088 0.000 2.493 11 L HA 0.722 5.072 4.340 0.016 0.000 0.265 11 L C -0.982 175.977 176.870 0.147 0.000 0.954 11 L CA 0.095 54.990 54.840 0.091 0.000 0.844 11 L CB 2.123 44.219 42.059 0.062 0.000 1.302 11 L HN 0.650 nan 8.230 nan 0.000 0.405 12 S N 2.990 118.778 115.700 0.146 0.000 2.509 12 S HA 1.020 5.500 4.470 0.016 0.000 0.297 12 S C -0.560 174.156 174.600 0.193 0.000 1.118 12 S CA -0.095 58.229 58.200 0.206 0.000 1.074 12 S CB 1.671 64.992 63.200 0.203 0.000 1.038 12 S HN 0.999 nan 8.310 nan 0.000 0.498 13 A N 1.814 124.791 122.820 0.263 0.000 2.586 13 A HA 0.820 5.149 4.320 0.016 0.000 0.290 13 A C -0.845 176.895 177.584 0.259 0.000 1.086 13 A CA -0.750 51.423 52.037 0.226 0.000 0.665 13 A CB 1.080 20.190 19.000 0.184 0.000 1.279 13 A HN 0.604 nan 8.150 nan 0.000 0.423 14 S N -0.611 115.198 115.700 0.181 0.000 2.621 14 S HA 0.599 5.078 4.470 0.016 0.000 0.302 14 S C -0.069 174.649 174.600 0.197 0.000 1.093 14 S CA -0.563 57.721 58.200 0.140 0.000 1.017 14 S CB 1.638 64.871 63.200 0.055 0.000 1.077 14 S HN 0.839 nan 8.310 nan 0.000 0.517 15 V N 2.090 122.108 119.914 0.172 0.000 2.694 15 V HA 0.365 4.495 4.120 0.016 0.000 0.306 15 V C 1.479 177.615 176.094 0.070 0.000 1.054 15 V CA 1.823 64.218 62.300 0.159 0.000 1.161 15 V CB 0.132 32.023 31.823 0.114 0.000 0.916 15 V HN 1.299 nan 8.190 nan 0.000 0.490 16 G N 3.430 112.251 108.800 0.034 0.000 2.234 16 G HA2 -0.231 3.739 3.960 0.016 0.000 0.235 16 G HA3 -0.231 3.739 3.960 0.016 0.000 0.235 16 G C 0.280 175.170 174.900 -0.018 0.000 0.997 16 G CA 0.297 45.397 45.100 -0.000 0.000 0.623 16 G HN 0.769 nan 8.290 nan 0.000 0.514 17 E N 0.825 121.022 120.200 -0.005 0.000 2.349 17 E HA 0.564 4.923 4.350 0.016 0.000 0.262 17 E C -0.382 176.175 176.600 -0.072 0.000 1.088 17 E CA 0.017 56.404 56.400 -0.022 0.000 0.899 17 E CB 0.606 30.314 29.700 0.012 0.000 1.044 17 E HN 0.088 nan 8.360 nan 0.000 0.420 18 T N 2.514 117.021 114.554 -0.079 0.000 2.794 18 T HA 0.445 4.805 4.350 0.016 0.000 0.280 18 T C -0.772 173.857 174.700 -0.119 0.000 0.987 18 T CA -0.657 61.371 62.100 -0.120 0.000 0.993 18 T CB 1.026 69.832 68.868 -0.104 0.000 0.939 18 T HN 0.397 nan 8.240 nan 0.000 0.449 19 V N 0.937 120.750 119.914 -0.169 0.000 3.040 19 V HA 0.937 5.067 4.120 0.016 0.000 0.312 19 V C -0.529 175.449 176.094 -0.194 0.000 1.115 19 V CA -0.788 61.418 62.300 -0.156 0.000 0.998 19 V CB 2.261 33.987 31.823 -0.161 0.000 1.042 19 V HN 0.766 nan 8.190 nan 0.000 0.433 20 T N 3.257 117.717 114.554 -0.158 0.000 2.881 20 T HA 0.716 5.076 4.350 0.016 0.000 0.290 20 T C -0.654 173.961 174.700 -0.141 0.000 1.000 20 T CA -0.151 61.849 62.100 -0.167 0.000 0.978 20 T CB 1.316 70.120 68.868 -0.108 0.000 0.997 20 T HN 0.692 nan 8.240 nan 0.000 0.443 21 I N 2.937 123.389 120.570 -0.197 0.000 2.530 21 I HA 0.557 4.736 4.170 0.016 0.000 0.297 21 I C 0.529 176.667 176.117 0.035 0.000 1.011 21 I CA -0.769 60.475 61.300 -0.092 0.000 1.107 21 I CB 2.208 40.109 38.000 -0.165 0.000 1.285 21 I HN 0.675 nan 8.210 nan 0.000 0.436 22 T N 1.793 116.463 114.554 0.195 0.000 2.908 22 T HA 0.619 4.979 4.350 0.016 0.000 0.290 22 T C -0.916 174.026 174.700 0.404 0.000 1.034 22 T CA -0.751 61.527 62.100 0.297 0.000 1.010 22 T CB 1.823 70.789 68.868 0.164 0.000 1.068 22 T HN 0.710 nan 8.240 nan 0.000 0.481 23 c N 2.782 121.637 118.600 0.426 0.000 2.608 23 c HA 0.797 5.377 4.570 0.016 0.000 0.325 23 c C -0.550 173.714 174.090 0.290 0.000 1.147 23 c CA -0.654 55.850 56.329 0.292 0.000 1.359 23 c CB 0.831 43.402 42.510 0.101 0.000 1.912 23 c HN 1.209 nan 8.230 nan 0.000 0.466 24 R N 4.162 124.781 120.500 0.198 0.000 2.494 24 R HA 0.752 5.102 4.340 0.016 0.000 0.305 24 R C -0.509 175.879 176.300 0.148 0.000 0.959 24 R CA -0.150 56.056 56.100 0.177 0.000 0.864 24 R CB 1.598 31.962 30.300 0.106 0.000 1.159 24 R HN 0.931 nan 8.270 nan 0.000 0.446 25 A N 2.052 124.975 122.820 0.172 0.000 2.306 25 A HA 0.268 4.598 4.320 0.016 0.000 0.314 25 A C 0.843 178.463 177.584 0.060 0.000 1.164 25 A CA -0.444 51.656 52.037 0.106 0.000 0.822 25 A CB 1.211 20.286 19.000 0.125 0.000 1.130 25 A HN 0.942 nan 8.150 nan 0.000 0.496 26 S N 0.841 116.559 115.700 0.030 0.000 2.515 26 S HA 0.057 4.537 4.470 0.016 0.000 0.231 26 S C 0.390 174.992 174.600 0.003 0.000 0.987 26 S CA 0.908 59.118 58.200 0.017 0.000 0.936 26 S CB -0.234 62.975 63.200 0.014 0.000 0.766 26 S HN 0.753 nan 8.310 nan 0.000 0.528 27 E N 0.506 120.705 120.200 -0.002 0.000 2.446 27 E HA 0.357 4.717 4.350 0.016 0.000 0.276 27 E C -1.385 175.198 176.600 -0.028 0.000 0.969 27 E CA -1.106 55.289 56.400 -0.008 0.000 0.800 27 E CB 0.709 30.417 29.700 0.013 0.000 1.341 27 E HN 0.090 nan 8.360 nan 0.000 0.460 28 N N 1.953 120.604 118.700 -0.082 0.000 2.438 28 N HA 0.032 4.782 4.740 0.016 0.000 0.267 28 N C 0.075 175.425 175.510 -0.266 0.000 1.222 28 N CA 0.328 53.235 53.050 -0.239 0.000 0.930 28 N CB 0.245 38.495 38.487 -0.396 0.000 1.083 28 N HN 0.564 nan 8.380 nan 0.000 0.476 29 I N 0.941 121.385 120.570 -0.210 0.000 4.009 29 I HA 0.250 4.429 4.170 0.016 0.000 0.331 29 I C -0.161 175.870 176.117 -0.143 0.000 1.462 29 I CA -0.619 60.571 61.300 -0.184 0.000 1.117 29 I CB -0.407 37.609 38.000 0.027 0.000 1.091 29 I HN 0.337 nan 8.210 nan 0.000 0.410 30 Y N 1.165 121.348 120.300 -0.195 0.000 2.850 30 Y HA -0.424 4.136 4.550 0.016 0.000 0.469 30 Y C 1.644 177.462 175.900 -0.138 0.000 1.165 30 Y CA 1.764 59.723 58.100 -0.236 0.000 2.638 30 Y CB -1.560 36.635 38.460 -0.442 0.000 1.196 30 Y HN 0.257 nan 8.280 nan 0.000 0.625 31 S N -0.891 114.683 115.700 -0.210 0.000 2.602 31 S HA 0.243 4.723 4.470 0.016 0.000 0.240 31 S C -0.873 173.542 174.600 -0.307 0.000 0.992 31 S CA -0.275 57.845 58.200 -0.133 0.000 0.971 31 S CB -0.104 63.013 63.200 -0.138 0.000 0.855 31 S HN 0.345 nan 8.310 nan 0.000 0.481 32 Y N 2.561 122.733 120.300 -0.212 0.000 2.724 32 Y HA 0.433 4.993 4.550 0.016 0.000 0.354 32 Y C 0.069 175.514 175.900 -0.758 0.000 1.270 32 Y CA -0.733 56.962 58.100 -0.675 0.000 1.902 32 Y CB -0.176 38.009 38.460 -0.459 0.000 1.981 32 Y HN 0.170 nan 8.280 nan 0.000 0.428 33 L N 1.612 122.575 121.223 -0.434 0.000 2.410 33 L HA 0.874 5.224 4.340 0.016 0.000 0.270 33 L C -0.936 175.873 176.870 -0.102 0.000 0.983 33 L CA -0.594 53.995 54.840 -0.417 0.000 0.822 33 L CB 1.716 43.165 42.059 -1.017 0.000 1.285 33 L HN 0.328 nan 8.230 nan 0.000 0.409 34 A N 4.125 126.886 122.820 -0.098 0.000 2.356 34 A HA 0.821 5.151 4.320 0.016 0.000 0.323 34 A C -2.024 175.320 177.584 -0.400 0.000 1.119 34 A CA -0.499 51.464 52.037 -0.124 0.000 0.790 34 A CB 1.091 20.034 19.000 -0.096 0.000 1.273 34 A HN 0.748 nan 8.150 nan 0.000 0.452 35 W N -0.289 120.866 121.300 -0.241 0.000 2.819 35 W HA 0.673 5.343 4.660 0.016 0.000 0.337 35 W C -1.226 175.073 176.519 -0.367 0.000 1.077 35 W CA -0.000 57.281 57.345 -0.106 0.000 1.226 35 W CB 1.670 31.150 29.460 0.034 0.000 1.419 35 W HN 0.630 nan 8.180 nan 0.000 0.502 36 Y N 0.796 121.392 120.300 0.493 0.000 2.570 36 Y HA 0.432 4.992 4.550 0.017 0.000 0.345 36 Y C -0.157 175.902 175.900 0.265 0.000 1.014 36 Y CA -1.374 56.920 58.100 0.322 0.000 1.063 36 Y CB 2.223 40.855 38.460 0.287 0.000 1.272 36 Y HN 0.296 nan 8.280 nan 0.000 0.477 37 Q N 1.997 121.924 119.800 0.212 0.000 2.342 37 Q HA 0.451 4.801 4.340 0.016 0.000 0.267 37 Q C -1.646 174.337 176.000 -0.027 0.000 1.038 37 Q CA -0.921 54.782 55.803 -0.166 0.000 0.832 37 Q CB 2.179 30.780 28.738 -0.229 0.000 1.323 37 Q HN 0.797 nan 8.270 nan 0.000 0.448 38 Q N 3.248 122.996 119.800 -0.088 0.000 2.294 38 Q HA 0.351 4.701 4.340 0.016 0.000 0.264 38 Q C -1.513 174.473 176.000 -0.024 0.000 0.992 38 Q CA -0.482 55.330 55.803 0.015 0.000 0.747 38 Q CB 1.518 30.338 28.738 0.138 0.000 1.262 38 Q HN 0.518 nan 8.270 nan 0.000 0.452 39 K N 1.868 122.262 120.400 -0.009 0.000 2.090 39 K HA 0.250 4.580 4.320 0.016 0.000 0.250 39 K C -0.410 176.207 176.600 0.029 0.000 1.004 39 K CA -0.638 55.656 56.287 0.011 0.000 0.919 39 K CB 0.867 33.379 32.500 0.020 0.000 1.045 39 K HN 0.566 nan 8.250 nan 0.000 0.471 40 Q N 0.227 120.051 119.800 0.040 0.000 2.269 40 Q HA -0.026 4.323 4.340 0.016 0.000 0.300 40 Q C 0.818 176.836 176.000 0.030 0.000 1.070 40 Q CA 1.015 56.842 55.803 0.041 0.000 0.957 40 Q CB 0.105 28.868 28.738 0.041 0.000 1.131 40 Q HN 0.945 nan 8.270 nan 0.000 0.377 41 G N 2.081 110.898 108.800 0.028 0.000 2.166 41 G HA2 -0.260 3.710 3.960 0.016 0.000 0.260 41 G HA3 -0.260 3.710 3.960 0.016 0.000 0.260 41 G C -0.099 174.807 174.900 0.011 0.000 0.986 41 G CA 0.229 45.340 45.100 0.019 0.000 0.683 41 G HN 0.401 nan 8.290 nan 0.000 0.527 42 K N -0.034 120.372 120.400 0.010 0.000 2.350 42 K HA 0.681 5.011 4.320 0.016 0.000 0.241 42 K C 0.262 176.859 176.600 -0.005 0.000 0.994 42 K CA -0.628 55.661 56.287 0.004 0.000 0.839 42 K CB 1.564 34.069 32.500 0.009 0.000 1.244 42 K HN 0.094 nan 8.250 nan 0.000 0.443 43 S N 1.964 117.656 115.700 -0.013 0.000 2.603 43 S HA 0.348 4.828 4.470 0.016 0.000 0.268 43 S C -2.192 172.399 174.600 -0.016 0.000 1.317 43 S CA -0.882 57.300 58.200 -0.030 0.000 1.012 43 S CB 0.407 63.587 63.200 -0.032 0.000 0.926 43 S HN 0.314 nan 8.310 nan 0.000 0.539 44 P HA 0.257 nan 4.420 nan 0.000 0.272 44 P C -0.877 176.469 177.300 0.077 0.000 1.240 44 P CA -0.301 62.809 63.100 0.017 0.000 0.791 44 P CB 0.403 32.049 31.700 -0.089 0.000 0.978 45 Q N 0.345 120.244 119.800 0.164 0.000 2.331 45 Q HA 0.430 4.779 4.340 0.016 0.000 0.272 45 Q C -1.151 175.009 176.000 0.268 0.000 1.062 45 Q CA -1.161 54.740 55.803 0.163 0.000 0.806 45 Q CB 2.235 31.014 28.738 0.067 0.000 1.312 45 Q HN 0.258 nan 8.270 nan 0.000 0.431 46 L N 2.932 124.297 121.223 0.236 0.000 2.410 46 L HA 0.100 4.449 4.340 0.016 0.000 0.273 46 L C -0.241 176.618 176.870 -0.019 0.000 1.152 46 L CA 0.890 55.766 54.840 0.060 0.000 0.855 46 L CB 0.292 42.388 42.059 0.062 0.000 1.129 46 L HN 0.802 nan 8.230 nan 0.000 0.463 47 L N 4.527 125.702 121.223 -0.081 0.000 2.445 47 L HA 0.324 4.674 4.340 0.016 0.000 0.207 47 L C -0.301 176.557 176.870 -0.020 0.000 1.053 47 L CA 0.026 54.814 54.840 -0.088 0.000 0.841 47 L CB 0.292 42.290 42.059 -0.101 0.000 1.074 47 L HN 0.393 nan 8.230 nan 0.000 0.479 48 V N -0.673 119.268 119.914 0.046 0.000 2.888 48 V HA 0.397 4.526 4.120 0.016 0.000 0.309 48 V C -1.433 174.741 176.094 0.133 0.000 1.114 48 V CA -0.802 61.553 62.300 0.091 0.000 0.940 48 V CB 1.950 33.909 31.823 0.227 0.000 1.021 48 V HN 0.216 nan 8.190 nan 0.000 0.426 49 Y N 1.137 121.470 120.300 0.055 0.000 2.609 49 Y HA 0.677 5.237 4.550 0.016 0.000 0.342 49 Y C 0.245 176.265 175.900 0.199 0.000 1.058 49 Y CA -1.420 56.729 58.100 0.083 0.000 1.055 49 Y CB 1.238 39.660 38.460 -0.062 0.000 1.292 49 Y HN 0.489 nan 8.280 nan 0.000 0.476 50 N N 0.659 119.663 118.700 0.508 0.000 2.735 50 N HA -0.287 4.463 4.740 0.016 0.000 0.248 50 N C 0.880 176.437 175.510 0.079 0.000 1.083 50 N CA 1.414 54.615 53.050 0.251 0.000 0.703 50 N CB -1.210 37.374 38.487 0.163 0.000 1.005 50 N HN 1.682 nan 8.380 nan 0.000 0.550 51 A N -1.079 121.806 122.820 0.107 0.000 3.976 51 A HA -0.386 3.944 4.320 0.016 0.000 0.246 51 A C 1.425 179.119 177.584 0.183 0.000 0.591 51 A CA 2.726 54.861 52.037 0.164 0.000 1.143 51 A CB -1.398 17.751 19.000 0.249 0.000 1.238 51 A HN 0.809 nan 8.150 nan 0.000 0.666 52 K N -2.157 118.278 120.400 0.059 0.000 2.554 52 K HA 0.313 4.643 4.320 0.016 0.000 0.211 52 K C -0.181 176.372 176.600 -0.079 0.000 1.226 52 K CA 0.668 56.967 56.287 0.020 0.000 1.025 52 K CB 0.375 32.889 32.500 0.023 0.000 1.021 52 K HN 0.266 nan 8.250 nan 0.000 0.600 53 T N 2.978 117.394 114.554 -0.229 0.000 2.743 53 T HA 0.337 4.697 4.350 0.016 0.000 0.293 53 T C 0.016 174.498 174.700 -0.363 0.000 0.945 53 T CA -0.575 61.299 62.100 -0.376 0.000 1.030 53 T CB 0.877 69.311 68.868 -0.722 0.000 0.912 53 T HN 0.122 nan 8.240 nan 0.000 0.483 54 L N 2.795 123.927 121.223 -0.152 0.000 2.426 54 L HA 0.427 4.777 4.340 0.016 0.000 0.271 54 L C 1.119 178.004 176.870 0.025 0.000 1.169 54 L CA -0.718 54.090 54.840 -0.053 0.000 0.836 54 L CB 0.208 42.265 42.059 -0.004 0.000 1.112 54 L HN 0.678 nan 8.230 nan 0.000 0.465 55 A N 3.009 125.884 122.820 0.093 0.000 2.280 55 A HA 0.158 4.488 4.320 0.016 0.000 0.268 55 A C 0.218 177.858 177.584 0.094 0.000 1.111 55 A CA -0.430 51.719 52.037 0.186 0.000 0.814 55 A CB 0.252 19.331 19.000 0.132 0.000 1.093 55 A HN 0.796 nan 8.150 nan 0.000 0.498 56 E N -0.545 119.706 120.200 0.085 0.000 2.465 56 E HA 0.283 4.643 4.350 0.016 0.000 0.260 56 E C 1.237 177.853 176.600 0.027 0.000 0.980 56 E CA 1.055 57.485 56.400 0.050 0.000 0.927 56 E CB -0.032 29.690 29.700 0.036 0.000 0.934 56 E HN 1.426 nan 8.360 nan 0.000 0.459 57 G N 2.802 111.617 108.800 0.025 0.000 2.212 57 G HA2 -0.289 3.680 3.960 0.016 0.000 0.266 57 G HA3 -0.289 3.680 3.960 0.016 0.000 0.266 57 G C 0.231 175.137 174.900 0.009 0.000 0.978 57 G CA 0.262 45.374 45.100 0.019 0.000 0.632 57 G HN 0.515 nan 8.290 nan 0.000 0.537 58 V N 2.700 122.609 119.914 -0.008 0.000 2.508 58 V HA 0.384 4.513 4.120 0.016 0.000 0.281 58 V C -1.070 175.054 176.094 0.050 0.000 1.041 58 V CA -1.139 61.132 62.300 -0.048 0.000 1.016 58 V CB 1.008 32.753 31.823 -0.129 0.000 0.984 58 V HN 0.192 nan 8.190 nan 0.000 0.478 59 P HA 0.130 nan 4.420 nan 0.000 0.267 59 P C 0.746 178.173 177.300 0.211 0.000 1.200 59 P CA 0.043 63.257 63.100 0.191 0.000 0.772 59 P CB 0.508 32.364 31.700 0.260 0.000 0.855 60 S N 1.253 117.021 115.700 0.114 0.000 2.547 60 S HA -0.129 4.351 4.470 0.016 0.000 0.235 60 S C 1.516 176.147 174.600 0.052 0.000 0.980 60 S CA 0.664 58.910 58.200 0.078 0.000 0.941 60 S CB -0.543 62.679 63.200 0.038 0.000 0.763 60 S HN 0.548 nan 8.310 nan 0.000 0.532 61 R N 0.015 120.533 120.500 0.030 0.000 2.280 61 R HA 0.069 4.419 4.340 0.016 0.000 0.207 61 R C -0.258 175.915 176.300 -0.212 0.000 1.043 61 R CA 0.571 56.603 56.100 -0.113 0.000 1.006 61 R CB -0.416 29.768 30.300 -0.194 0.000 0.885 61 R HN 0.222 nan 8.270 nan 0.000 0.467 62 F N 1.709 121.615 119.950 -0.073 0.000 2.385 62 F HA 0.343 4.880 4.527 0.016 0.000 0.336 62 F C 0.407 176.146 175.800 -0.101 0.000 1.100 62 F CA -0.329 57.607 58.000 -0.106 0.000 1.116 62 F CB 1.770 40.722 39.000 -0.081 0.000 1.166 62 F HN 0.062 nan 8.300 nan 0.000 0.511 63 S N 0.925 116.647 115.700 0.037 0.000 2.543 63 S HA 0.800 5.280 4.470 0.016 0.000 0.271 63 S C -0.789 173.780 174.600 -0.052 0.000 1.148 63 S CA -0.888 57.310 58.200 -0.003 0.000 0.914 63 S CB 1.376 64.559 63.200 -0.028 0.000 1.096 63 S HN 0.955 nan 8.310 nan 0.000 0.471 64 G N 0.857 109.654 108.800 -0.005 0.000 2.420 64 G HA2 0.730 4.700 3.960 0.016 0.000 0.331 64 G HA3 0.730 4.700 3.960 0.016 0.000 0.331 64 G C -0.485 174.473 174.900 0.098 0.000 1.168 64 G CA -0.492 44.635 45.100 0.046 0.000 0.936 64 G HN 1.569 nan 8.290 nan 0.000 0.479 65 S N -0.532 115.265 115.700 0.161 0.000 2.618 65 S HA 0.942 5.422 4.470 0.016 0.000 0.277 65 S C -0.149 174.568 174.600 0.196 0.000 1.138 65 S CA -0.038 58.238 58.200 0.128 0.000 0.844 65 S CB 1.782 65.008 63.200 0.044 0.000 1.127 65 S HN 2.595 nan 8.310 nan 0.000 0.474 66 G N 0.084 108.922 108.800 0.064 0.000 2.539 66 G HA2 0.444 4.414 3.960 0.016 0.000 0.686 66 G HA3 0.444 4.414 3.960 0.016 0.000 0.686 66 G C -0.630 174.169 174.900 -0.169 0.000 1.258 66 G CA -0.206 44.806 45.100 -0.147 0.000 0.846 66 G HN 2.350 nan 8.290 nan 0.000 0.647 67 S N 0.130 115.553 115.700 -0.461 0.000 2.605 67 S HA 0.951 5.431 4.470 0.016 0.000 0.279 67 S C 0.615 174.999 174.600 -0.359 0.000 1.166 67 S CA 0.793 58.855 58.200 -0.229 0.000 0.975 67 S CB 1.443 64.595 63.200 -0.081 0.000 1.111 67 S HN 3.110 nan 8.310 nan 0.000 0.465 68 G N 2.527 111.178 108.800 -0.249 0.000 2.130 68 G HA2 -0.071 3.899 3.960 0.016 0.000 0.222 68 G HA3 -0.071 3.899 3.960 0.016 0.000 0.222 68 G C 0.639 175.444 174.900 -0.159 0.000 1.694 68 G CA 0.722 45.663 45.100 -0.265 0.000 1.432 68 G HN 2.077 nan 8.290 nan 0.000 0.476 69 T N -2.091 112.314 114.554 -0.248 0.000 2.986 69 T HA 0.466 4.826 4.350 0.016 0.000 0.264 69 T C 0.357 174.997 174.700 -0.100 0.000 0.964 69 T CA 0.712 62.785 62.100 -0.046 0.000 0.895 69 T CB 0.804 69.646 68.868 -0.044 0.000 1.163 69 T HN 0.491 nan 8.240 nan 0.000 0.517 70 Q N 0.902 120.412 119.800 -0.485 0.000 2.331 70 Q HA 0.655 5.005 4.340 0.016 0.000 0.267 70 Q C -1.658 173.954 176.000 -0.647 0.000 1.006 70 Q CA -0.346 55.259 55.803 -0.329 0.000 0.818 70 Q CB 2.047 30.669 28.738 -0.193 0.000 1.276 70 Q HN 0.404 nan 8.270 nan 0.000 0.450 71 F N -0.003 120.011 119.950 0.107 0.000 2.629 71 F HA 0.607 5.144 4.527 0.016 0.000 0.316 71 F C 0.178 176.153 175.800 0.293 0.000 1.081 71 F CA -0.804 57.311 58.000 0.192 0.000 0.954 71 F CB 2.114 41.252 39.000 0.229 0.000 1.337 71 F HN 0.437 nan 8.300 nan 0.000 0.474 72 S N 1.135 117.123 115.700 0.480 0.000 2.541 72 S HA 0.792 5.272 4.470 0.016 0.000 0.271 72 S C -2.076 172.494 174.600 -0.049 0.000 1.133 72 S CA -0.729 57.617 58.200 0.244 0.000 0.876 72 S CB 1.939 65.183 63.200 0.074 0.000 1.105 72 S HN 0.777 nan 8.310 nan 0.000 0.470 73 L N 1.829 122.729 121.223 -0.537 0.000 2.325 73 L HA 0.737 5.087 4.340 0.016 0.000 0.281 73 L C -0.620 175.957 176.870 -0.489 0.000 1.004 73 L CA -0.256 54.083 54.840 -0.836 0.000 0.823 73 L CB 1.459 42.476 42.059 -1.735 0.000 1.236 73 L HN 0.940 nan 8.230 nan 0.000 0.415 74 K N 5.535 125.738 120.400 -0.328 0.000 2.270 74 K HA 0.658 4.988 4.320 0.016 0.000 0.255 74 K C -1.457 174.950 176.600 -0.320 0.000 0.936 74 K CA -0.553 55.569 56.287 -0.275 0.000 0.809 74 K CB 1.213 33.604 32.500 -0.182 0.000 1.131 74 K HN 0.716 nan 8.250 nan 0.000 0.427 75 I N 4.057 124.390 120.570 -0.395 0.000 2.382 75 I HA 0.228 4.408 4.170 0.016 0.000 0.285 75 I C -0.531 175.350 176.117 -0.393 0.000 1.007 75 I CA -1.017 59.946 61.300 -0.561 0.000 1.142 75 I CB 1.429 38.987 38.000 -0.737 0.000 1.289 75 I HN 0.500 nan 8.210 nan 0.000 0.453 76 N N 3.973 122.475 118.700 -0.329 0.000 2.488 76 N HA 0.054 4.804 4.740 0.016 0.000 0.274 76 N C 0.345 175.730 175.510 -0.207 0.000 1.111 76 N CA 0.126 53.047 53.050 -0.216 0.000 0.974 76 N CB 1.560 39.955 38.487 -0.154 0.000 1.089 76 N HN 0.648 nan 8.380 nan 0.000 0.465 77 S N 1.617 117.227 115.700 -0.150 0.000 3.436 77 S HA -0.193 4.287 4.470 0.016 0.000 0.393 77 S C 0.207 174.727 174.600 -0.134 0.000 0.914 77 S CA -0.262 57.871 58.200 -0.112 0.000 1.317 77 S CB -1.392 61.759 63.200 -0.081 0.000 0.920 77 S HN 0.452 nan 8.310 nan 0.000 0.564 78 L N 3.055 124.184 121.223 -0.157 0.000 2.628 78 L HA -0.020 4.329 4.340 0.016 0.000 0.292 78 L C 1.086 177.919 176.870 -0.061 0.000 1.250 78 L CA 0.596 55.326 54.840 -0.184 0.000 0.892 78 L CB 0.227 42.169 42.059 -0.195 0.000 1.138 78 L HN 0.545 nan 8.230 nan 0.000 0.502 79 Q N 4.012 123.777 119.800 -0.057 0.000 2.297 79 Q HA 0.320 4.670 4.340 0.016 0.000 0.269 79 Q C -1.692 174.409 176.000 0.168 0.000 1.051 79 Q CA -2.056 53.779 55.803 0.053 0.000 0.869 79 Q CB 1.016 29.778 28.738 0.040 0.000 1.346 79 Q HN 0.233 nan 8.270 nan 0.000 0.457 80 P HA -0.187 nan 4.420 nan 0.000 0.218 80 P C 0.825 178.315 177.300 0.317 0.000 1.148 80 P CA 1.382 64.665 63.100 0.306 0.000 0.822 80 P CB 0.309 32.098 31.700 0.149 0.000 0.784 81 E N -0.818 119.497 120.200 0.192 0.000 2.511 81 E HA -0.121 4.239 4.350 0.016 0.000 0.196 81 E C 0.317 177.021 176.600 0.174 0.000 1.066 81 E CA 0.817 57.318 56.400 0.167 0.000 0.871 81 E CB -0.637 29.139 29.700 0.126 0.000 0.863 81 E HN 0.269 nan 8.360 nan 0.000 0.520 82 D N 0.350 120.825 120.400 0.126 0.000 2.350 82 D HA 0.077 4.727 4.640 0.016 0.000 0.213 82 D C -0.255 176.032 176.300 -0.022 0.000 1.031 82 D CA 0.110 54.155 54.000 0.076 0.000 0.861 82 D CB -0.162 40.567 40.800 -0.119 0.000 0.926 82 D HN 0.116 nan 8.370 nan 0.000 0.520 83 F N 0.811 120.864 119.950 0.171 0.000 2.443 83 F HA 0.486 5.023 4.527 0.017 0.000 0.353 83 F C 1.516 177.388 175.800 0.120 0.000 1.101 83 F CA 0.373 58.469 58.000 0.161 0.000 1.226 83 F CB 1.363 40.423 39.000 0.099 0.000 1.140 83 F HN -0.060 nan 8.300 nan 0.000 0.557 84 G N 0.956 109.904 108.800 0.248 0.000 2.368 84 G HA2 0.284 4.254 3.960 0.016 0.000 0.269 84 G HA3 0.284 4.254 3.960 0.016 0.000 0.269 84 G C -1.577 173.339 174.900 0.026 0.000 1.291 84 G CA -0.942 44.212 45.100 0.091 0.000 0.903 84 G HN 0.548 nan 8.290 nan 0.000 0.483 85 S N -0.798 114.834 115.700 -0.113 0.000 2.608 85 S HA 0.817 5.297 4.470 0.016 0.000 0.291 85 S C -1.466 172.897 174.600 -0.394 0.000 1.146 85 S CA -0.230 57.886 58.200 -0.140 0.000 1.043 85 S CB 1.224 64.356 63.200 -0.114 0.000 1.037 85 S HN 0.451 nan 8.310 nan 0.000 0.520 86 Y N 0.392 120.633 120.300 -0.098 0.000 2.477 86 Y HA 0.574 5.133 4.550 0.016 0.000 0.347 86 Y C -0.961 174.909 175.900 -0.048 0.000 0.981 86 Y CA -0.783 57.362 58.100 0.074 0.000 1.033 86 Y CB 1.351 39.907 38.460 0.160 0.000 1.245 86 Y HN 0.589 nan 8.280 nan 0.000 0.455 87 Y N 1.008 121.632 120.300 0.540 0.000 2.492 87 Y HA 0.576 5.135 4.550 0.016 0.000 0.346 87 Y C -0.107 176.055 175.900 0.437 0.000 0.997 87 Y CA -1.332 57.041 58.100 0.454 0.000 1.025 87 Y CB 1.622 40.301 38.460 0.365 0.000 1.263 87 Y HN 0.795 nan 8.280 nan 0.000 0.454 88 c N 1.214 119.973 118.600 0.265 0.000 2.349 88 c HA 0.857 5.437 4.570 0.016 0.000 0.361 88 c C -0.687 173.386 174.090 -0.028 0.000 1.189 88 c CA -0.607 55.524 56.329 -0.329 0.000 2.155 88 c CB 1.505 43.438 42.510 -0.961 0.000 2.336 88 c HN 0.889 nan 8.230 nan 0.000 0.540 89 Q N 1.326 120.997 119.800 -0.216 0.000 2.313 89 Q HA 0.261 4.611 4.340 0.016 0.000 0.260 89 Q C -1.212 174.616 176.000 -0.286 0.000 0.972 89 Q CA -0.174 55.439 55.803 -0.316 0.000 0.886 89 Q CB 1.487 29.956 28.738 -0.449 0.000 1.373 89 Q HN 1.106 nan 8.270 nan 0.000 0.416 90 H N 2.561 121.486 119.070 -0.242 0.000 2.551 90 H HA 0.237 4.803 4.556 0.016 0.000 0.358 90 H C -0.782 174.523 175.328 -0.038 0.000 1.151 90 H CA 0.333 56.279 56.048 -0.171 0.000 1.374 90 H CB 0.794 30.495 29.762 -0.102 0.000 1.473 90 H HN 0.886 nan 8.280 nan 0.000 0.574 91 H N 1.195 120.273 119.070 0.012 0.000 2.676 91 H HA 0.142 4.707 4.556 0.016 0.000 0.238 91 H C 0.125 175.517 175.328 0.107 0.000 1.276 91 H CA -0.828 55.200 56.048 -0.034 0.000 0.983 91 H CB -0.769 28.975 29.762 -0.030 0.000 2.000 91 H HN 0.709 nan 8.280 nan 0.000 0.584 92 Y N 1.315 121.711 120.300 0.160 0.000 2.177 92 Y HA 0.361 4.921 4.550 0.016 0.000 0.291 92 Y C 0.682 176.545 175.900 -0.062 0.000 1.117 92 Y CA 0.380 58.461 58.100 -0.031 0.000 1.114 92 Y CB 0.417 38.984 38.460 0.179 0.000 1.017 92 Y HN 0.504 nan 8.280 nan 0.000 0.505 93 G N -0.501 108.301 108.800 0.004 0.000 2.649 93 G HA2 0.361 4.331 3.960 0.016 0.000 0.290 93 G HA3 0.361 4.331 3.960 0.016 0.000 0.290 93 G C -1.451 173.451 174.900 0.004 0.000 1.426 93 G CA -0.416 44.589 45.100 -0.158 0.000 0.794 93 G HN 0.162 nan 8.290 nan 0.000 0.483 94 T N 0.286 114.812 114.554 -0.047 0.000 2.909 94 T HA 0.686 5.046 4.350 0.016 0.000 0.289 94 T C -1.825 172.872 174.700 -0.005 0.000 1.005 94 T CA -1.006 61.086 62.100 -0.014 0.000 1.084 94 T CB 1.416 70.263 68.868 -0.035 0.000 0.975 94 T HN 0.503 nan 8.240 nan 0.000 0.509 95 P HA 0.344 nan 4.420 nan 0.000 0.275 95 P C -0.645 176.694 177.300 0.065 0.000 1.227 95 P CA -0.666 62.453 63.100 0.031 0.000 0.781 95 P CB 0.757 32.476 31.700 0.033 0.000 0.906 96 L N 2.476 123.656 121.223 -0.072 0.000 2.349 96 L HA 0.363 4.713 4.340 0.016 0.000 0.275 96 L C 1.098 177.811 176.870 -0.262 0.000 1.115 96 L CA -0.068 54.567 54.840 -0.342 0.000 0.820 96 L CB 0.808 42.653 42.059 -0.357 0.000 1.135 96 L HN 0.582 nan 8.230 nan 0.000 0.445 97 T N -0.947 113.390 114.554 -0.361 0.000 2.906 97 T HA 0.670 5.030 4.350 0.016 0.000 0.295 97 T C -0.684 173.853 174.700 -0.272 0.000 1.061 97 T CA -0.699 61.333 62.100 -0.113 0.000 1.000 97 T CB 1.540 70.486 68.868 0.130 0.000 1.103 97 T HN 0.133 nan 8.240 nan 0.000 0.486 98 F N 0.293 120.245 119.950 0.003 0.000 2.507 98 F HA 0.698 5.235 4.527 0.017 0.000 0.327 98 F C 1.274 177.125 175.800 0.086 0.000 1.068 98 F CA -0.613 57.401 58.000 0.024 0.000 0.965 98 F CB 1.657 40.636 39.000 -0.036 0.000 1.192 98 F HN 1.007 nan 8.300 nan 0.000 0.476 99 G N 0.066 109.063 108.800 0.329 0.000 2.634 99 G HA2 0.397 4.366 3.960 0.016 0.000 0.255 99 G HA3 0.397 4.366 3.960 0.016 0.000 0.255 99 G C 0.575 175.687 174.900 0.353 0.000 1.205 99 G CA -0.137 45.121 45.100 0.264 0.000 0.884 99 G HN 0.894 nan 8.290 nan 0.000 0.549 100 A N -0.680 122.293 122.820 0.255 0.000 2.209 100 A HA 0.520 4.849 4.320 0.016 0.000 0.212 100 A C 1.482 179.210 177.584 0.239 0.000 1.158 100 A CA 1.426 53.608 52.037 0.242 0.000 0.742 100 A CB -0.894 18.195 19.000 0.149 0.000 0.790 100 A HN 2.560 nan 8.150 nan 0.000 0.472 101 G N -2.546 106.340 108.800 0.142 0.000 2.675 101 G HA2 0.159 4.128 3.960 0.016 0.000 0.686 101 G HA3 0.159 4.128 3.960 0.016 0.000 0.686 101 G C -0.548 174.297 174.900 -0.091 0.000 1.215 101 G CA -0.377 44.560 45.100 -0.270 0.000 0.777 101 G HN 0.680 nan 8.290 nan 0.000 0.638 102 T N 0.733 115.230 114.554 -0.096 0.000 2.879 102 T HA 0.608 4.968 4.350 0.016 0.000 0.290 102 T C -0.327 174.409 174.700 0.062 0.000 0.993 102 T CA -0.329 61.797 62.100 0.043 0.000 0.975 102 T CB 1.842 70.784 68.868 0.124 0.000 0.981 102 T HN 0.855 nan 8.240 nan 0.000 0.439 103 K N 3.327 123.771 120.400 0.074 0.000 2.263 103 K HA 0.506 4.836 4.320 0.016 0.000 0.272 103 K C -0.759 175.948 176.600 0.177 0.000 1.033 103 K CA -0.807 55.548 56.287 0.113 0.000 0.884 103 K CB 0.469 33.024 32.500 0.091 0.000 1.107 103 K HN 0.521 nan 8.250 nan 0.000 0.460 104 L N 4.861 126.234 121.223 0.251 0.000 2.255 104 L HA 0.478 4.827 4.340 0.016 0.000 0.289 104 L C -0.231 176.907 176.870 0.445 0.000 1.046 104 L CA 0.036 55.047 54.840 0.285 0.000 0.816 104 L CB 0.698 42.897 42.059 0.234 0.000 1.197 104 L HN 0.873 nan 8.230 nan 0.000 0.427 105 E N 3.945 124.413 120.200 0.446 0.000 2.281 105 E HA 0.573 4.933 4.350 0.016 0.000 0.262 105 E C -1.226 175.559 176.600 0.308 0.000 0.933 105 E CA -1.023 55.630 56.400 0.422 0.000 0.809 105 E CB 1.534 31.448 29.700 0.357 0.000 1.242 105 E HN 0.439 nan 8.360 nan 0.000 0.418 106 L N 1.376 122.479 121.223 -0.200 0.000 2.290 106 L HA 0.352 4.702 4.340 0.016 0.000 0.284 106 L C -0.517 176.228 176.870 -0.209 0.000 1.078 106 L CA -0.133 54.349 54.840 -0.597 0.000 0.815 106 L CB 0.541 41.988 42.059 -1.019 0.000 1.162 106 L HN 0.523 nan 8.230 nan 0.000 0.435 107 K N 5.221 125.550 120.400 -0.119 0.000 2.326 107 K HA 0.404 4.734 4.320 0.016 0.000 0.275 107 K C -0.366 176.023 176.600 -0.350 0.000 1.018 107 K CA -0.150 56.073 56.287 -0.107 0.000 0.962 107 K CB 0.750 33.260 32.500 0.017 0.000 0.953 107 K HN 0.744 nan 8.250 nan 0.000 0.475 108 R N 0.157 120.263 120.500 -0.656 0.000 2.810 108 R HA 0.614 4.964 4.340 0.016 0.000 0.266 108 R C -1.312 174.773 176.300 -0.358 0.000 1.061 108 R CA -1.109 54.689 56.100 -0.503 0.000 0.943 108 R CB 0.680 30.641 30.300 -0.564 0.000 1.237 108 R HN 0.470 nan 8.270 nan 0.000 0.459 109 A N 0.992 123.714 122.820 -0.163 0.000 2.445 109 A HA 0.220 4.549 4.320 0.016 0.000 0.242 109 A C -0.526 177.126 177.584 0.114 0.000 1.075 109 A CA -0.248 51.785 52.037 -0.006 0.000 0.777 109 A CB -0.128 18.874 19.000 0.004 0.000 1.013 109 A HN 0.655 nan 8.150 nan 0.000 0.493 110 D N 0.187 120.723 120.400 0.227 0.000 2.419 110 D HA 0.414 5.063 4.640 0.016 0.000 0.236 110 D C 0.131 176.596 176.300 0.274 0.000 1.165 110 D CA 1.615 55.820 54.000 0.341 0.000 0.882 110 D CB 0.702 41.651 40.800 0.248 0.000 1.201 110 D HN 0.796 nan 8.370 nan 0.000 0.443 111 A N 0.502 123.530 122.820 0.348 0.000 2.465 111 A HA 0.642 4.971 4.320 0.016 0.000 0.292 111 A C -0.587 177.135 177.584 0.230 0.000 1.041 111 A CA -0.633 51.549 52.037 0.242 0.000 0.718 111 A CB 1.364 20.488 19.000 0.206 0.000 1.266 111 A HN 0.544 nan 8.150 nan 0.000 0.403 112 A N 3.987 126.896 122.820 0.149 0.000 2.388 112 A HA 0.739 5.069 4.320 0.016 0.000 0.257 112 A C -2.205 175.399 177.584 0.033 0.000 1.095 112 A CA -1.316 50.757 52.037 0.060 0.000 0.791 112 A CB -0.280 18.766 19.000 0.076 0.000 1.029 112 A HN 0.597 nan 8.150 nan 0.000 0.489 113 P HA 0.144 nan 4.420 nan 0.000 0.271 113 P C -0.425 176.915 177.300 0.068 0.000 1.218 113 P CA 0.100 63.248 63.100 0.079 0.000 0.780 113 P CB 0.544 32.192 31.700 -0.086 0.000 0.901 114 T N 2.151 116.774 114.554 0.114 0.000 2.728 114 T HA 0.268 4.628 4.350 0.016 0.000 0.296 114 T C 0.172 174.935 174.700 0.105 0.000 0.940 114 T CA -0.229 61.924 62.100 0.088 0.000 1.013 114 T CB 0.094 69.016 68.868 0.090 0.000 0.912 114 T HN 0.085 nan 8.240 nan 0.000 0.484 115 V N 3.860 123.812 119.914 0.064 0.000 2.427 115 V HA 0.539 4.669 4.120 0.016 0.000 0.286 115 V C 0.138 176.270 176.094 0.062 0.000 1.034 115 V CA -0.603 61.733 62.300 0.058 0.000 0.893 115 V CB 1.661 33.475 31.823 -0.016 0.000 0.982 115 V HN 0.893 nan 8.190 nan 0.000 0.452 116 S N 5.126 120.901 115.700 0.125 0.000 2.594 116 S HA 0.656 5.136 4.470 0.016 0.000 0.296 116 S C -0.635 173.944 174.600 -0.035 0.000 1.124 116 S CA -0.372 57.857 58.200 0.049 0.000 1.011 116 S CB 1.739 65.103 63.200 0.273 0.000 1.016 116 S HN 0.680 nan 8.310 nan 0.000 0.485 117 I N 2.963 123.372 120.570 -0.268 0.000 2.493 117 I HA 0.669 4.849 4.170 0.016 0.000 0.298 117 I C -1.845 173.987 176.117 -0.475 0.000 0.998 117 I CA -1.059 60.169 61.300 -0.121 0.000 1.137 117 I CB 0.940 39.000 38.000 0.100 0.000 1.310 117 I HN 0.543 nan 8.210 nan 0.000 0.445 118 F N 6.703 126.691 119.950 0.064 0.000 2.536 118 F HA 0.530 5.065 4.527 0.013 0.000 0.322 118 F C -2.338 173.332 175.800 -0.216 0.000 1.144 118 F CA -2.098 55.851 58.000 -0.085 0.000 0.924 118 F CB 1.375 40.340 39.000 -0.058 0.000 1.181 118 F HN 0.250 nan 8.300 nan 0.000 0.438 119 P HA 0.216 nan 4.420 nan 0.000 0.273 119 P C -2.571 174.553 177.300 -0.292 0.000 1.250 119 P CA -1.165 61.550 63.100 -0.642 0.000 0.793 119 P CB 0.147 31.245 31.700 -1.003 0.000 1.011 120 P HA 0.009 nan 4.420 nan 0.000 0.266 120 P C -0.190 176.988 177.300 -0.204 0.000 1.195 120 P CA 0.258 63.158 63.100 -0.335 0.000 0.768 120 P CB 0.106 31.464 31.700 -0.571 0.000 0.838 121 S N 0.720 116.337 115.700 -0.139 0.000 2.585 121 S HA 0.082 4.561 4.470 0.016 0.000 0.273 121 S C 1.433 175.988 174.600 -0.076 0.000 1.339 121 S CA 0.126 58.274 58.200 -0.086 0.000 1.028 121 S CB 0.433 63.593 63.200 -0.066 0.000 0.906 121 S HN 0.493 nan 8.310 nan 0.000 0.528 122 S N 1.225 116.898 115.700 -0.046 0.000 2.419 122 S HA -0.183 4.297 4.470 0.016 0.000 0.233 122 S C 1.336 175.919 174.600 -0.029 0.000 1.016 122 S CA 1.102 59.286 58.200 -0.027 0.000 0.974 122 S CB -0.765 62.429 63.200 -0.011 0.000 0.786 122 S HN 0.845 nan 8.310 nan 0.000 0.492 123 E N 1.232 121.412 120.200 -0.034 0.000 2.072 123 E HA -0.209 4.151 4.350 0.016 0.000 0.191 123 E C 2.324 178.901 176.600 -0.039 0.000 0.985 123 E CA 1.219 57.600 56.400 -0.031 0.000 0.801 123 E CB -0.257 29.424 29.700 -0.030 0.000 0.750 123 E HN 0.748 nan 8.360 nan 0.000 0.452 124 Q N 0.972 120.738 119.800 -0.058 0.000 2.119 124 Q HA -0.142 4.208 4.340 0.016 0.000 0.201 124 Q C 2.282 178.245 176.000 -0.063 0.000 0.972 124 Q CA 0.811 56.573 55.803 -0.068 0.000 0.847 124 Q CB 0.035 28.713 28.738 -0.099 0.000 0.903 124 Q HN 0.275 nan 8.270 nan 0.000 0.433 125 L N 0.510 121.696 121.223 -0.063 0.000 2.046 125 L HA -0.187 4.162 4.340 0.016 0.000 0.208 125 L C 2.770 179.632 176.870 -0.013 0.000 1.077 125 L CA 1.773 56.592 54.840 -0.036 0.000 0.747 125 L CB -0.935 41.117 42.059 -0.012 0.000 0.896 125 L HN 0.461 nan 8.230 nan 0.000 0.432 126 T N -4.496 110.051 114.554 -0.013 0.000 2.849 126 T HA -0.209 4.151 4.350 0.016 0.000 0.270 126 T C 1.920 176.614 174.700 -0.009 0.000 1.066 126 T CA 1.483 63.579 62.100 -0.006 0.000 1.130 126 T CB -0.348 68.516 68.868 -0.007 0.000 0.864 126 T HN 0.228 nan 8.240 nan 0.000 0.481 127 S N -0.059 115.630 115.700 -0.018 0.000 2.562 127 S HA 0.354 4.834 4.470 0.016 0.000 0.221 127 S C 1.822 176.413 174.600 -0.017 0.000 0.975 127 S CA 0.931 59.120 58.200 -0.018 0.000 0.918 127 S CB -0.913 62.271 63.200 -0.026 0.000 0.772 127 S HN 1.133 nan 8.310 nan 0.000 0.531 128 G N -0.364 108.427 108.800 -0.014 0.000 2.254 128 G HA2 -0.139 3.831 3.960 0.016 0.000 0.225 128 G HA3 -0.139 3.831 3.960 0.016 0.000 0.225 128 G C 0.415 175.305 174.900 -0.016 0.000 1.003 128 G CA -0.029 45.067 45.100 -0.008 0.000 0.622 128 G HN 0.949 nan 8.290 nan 0.000 0.507 129 G N -0.379 108.399 108.800 -0.037 0.000 2.502 129 G HA2 0.795 4.765 3.960 0.016 0.000 0.305 129 G HA3 0.795 4.765 3.960 0.016 0.000 0.305 129 G C -0.203 174.637 174.900 -0.101 0.000 1.190 129 G CA 0.136 45.202 45.100 -0.056 0.000 0.933 129 G HN 1.686 nan 8.290 nan 0.000 0.503 130 A N 0.244 122.979 122.820 -0.141 0.000 2.547 130 A HA 0.657 4.986 4.320 0.016 0.000 0.279 130 A C -0.381 177.029 177.584 -0.289 0.000 1.088 130 A CA -0.434 51.432 52.037 -0.286 0.000 0.796 130 A CB 1.064 19.848 19.000 -0.359 0.000 1.308 130 A HN 0.702 nan 8.150 nan 0.000 0.415 131 S N 0.935 116.466 115.700 -0.281 0.000 2.454 131 S HA 0.611 5.091 4.470 0.016 0.000 0.306 131 S C -0.193 174.250 174.600 -0.261 0.000 1.100 131 S CA -0.528 57.525 58.200 -0.245 0.000 1.087 131 S CB 1.572 64.666 63.200 -0.176 0.000 1.019 131 S HN 0.665 nan 8.310 nan 0.000 0.480 132 V N 3.838 123.591 119.914 -0.268 0.000 2.370 132 V HA 0.464 4.594 4.120 0.016 0.000 0.283 132 V C -0.182 175.901 176.094 -0.018 0.000 1.023 132 V CA -0.640 61.588 62.300 -0.121 0.000 0.857 132 V CB 1.341 33.097 31.823 -0.112 0.000 0.985 132 V HN 0.659 nan 8.190 nan 0.000 0.443 133 V N 3.923 123.905 119.914 0.114 0.000 2.581 133 V HA 0.493 4.622 4.120 0.016 0.000 0.303 133 V C -0.213 175.980 176.094 0.166 0.000 1.041 133 V CA -0.451 61.873 62.300 0.041 0.000 0.907 133 V CB 1.855 33.539 31.823 -0.233 0.000 0.994 133 V HN 1.014 nan 8.190 nan 0.000 0.442 134 c N 5.950 124.578 118.600 0.047 0.000 2.431 134 c HA 0.743 5.323 4.570 0.016 0.000 0.321 134 c C -0.923 173.072 174.090 -0.160 0.000 1.202 134 c CA -0.698 55.627 56.329 -0.006 0.000 1.398 134 c CB -0.005 42.453 42.510 -0.087 0.000 2.047 134 c HN 0.678 nan 8.230 nan 0.000 0.465 135 F N 5.535 125.611 119.950 0.211 0.000 2.443 135 F HA 0.711 5.249 4.527 0.018 0.000 0.335 135 F C -0.060 175.809 175.800 0.115 0.000 1.104 135 F CA -0.888 57.204 58.000 0.153 0.000 1.013 135 F CB 1.430 40.540 39.000 0.183 0.000 1.136 135 F HN 0.281 nan 8.300 nan 0.000 0.470 136 L N 3.901 125.315 121.223 0.319 0.000 2.401 136 L HA 0.385 4.735 4.340 0.016 0.000 0.263 136 L C -0.718 176.404 176.870 0.419 0.000 1.004 136 L CA -0.151 54.836 54.840 0.246 0.000 0.881 136 L CB 0.879 42.994 42.059 0.093 0.000 1.219 136 L HN 0.541 nan 8.230 nan 0.000 0.441 137 N N 1.829 120.722 118.700 0.322 0.000 2.417 137 N HA 0.425 5.175 4.740 0.016 0.000 0.300 137 N C -0.542 175.088 175.510 0.201 0.000 1.102 137 N CA -0.980 52.213 53.050 0.238 0.000 0.886 137 N CB 0.906 39.465 38.487 0.119 0.000 1.203 137 N HN 0.479 nan 8.380 nan 0.000 0.496 138 N N 0.398 119.124 118.700 0.044 0.000 2.696 138 N HA -0.203 4.547 4.740 0.016 0.000 0.256 138 N C -1.515 174.042 175.510 0.078 0.000 1.031 138 N CA 0.625 53.670 53.050 -0.008 0.000 0.730 138 N CB -1.351 37.148 38.487 0.019 0.000 0.894 138 N HN 0.394 nan 8.380 nan 0.000 0.544 139 F N -1.948 118.059 119.950 0.095 0.000 2.541 139 F HA 0.852 5.388 4.527 0.016 0.000 0.331 139 F C -0.223 175.737 175.800 0.266 0.000 1.057 139 F CA -1.432 56.595 58.000 0.045 0.000 0.975 139 F CB 1.280 40.135 39.000 -0.243 0.000 1.246 139 F HN 0.017 nan 8.300 nan 0.000 0.484 140 Y N 1.819 122.375 120.300 0.426 0.000 2.480 140 Y HA 0.464 5.024 4.550 0.016 0.000 0.329 140 Y C -2.962 173.240 175.900 0.504 0.000 1.127 140 Y CA -2.255 56.106 58.100 0.435 0.000 1.037 140 Y CB 2.339 40.947 38.460 0.247 0.000 1.320 140 Y HN 0.508 nan 8.280 nan 0.000 0.446 141 P HA 0.110 nan 4.420 nan 0.000 0.277 141 P C -0.342 176.866 177.300 -0.154 0.000 1.276 141 P CA -0.069 62.505 63.100 -0.876 0.000 0.788 141 P CB 1.002 32.321 31.700 -0.636 0.000 1.114 142 K N -0.619 119.513 120.400 -0.447 0.000 2.283 142 K HA -0.069 4.260 4.320 0.016 0.000 0.202 142 K C -0.353 176.249 176.600 0.002 0.000 1.048 142 K CA 0.914 56.942 56.287 -0.431 0.000 0.948 142 K CB -0.837 30.941 32.500 -1.204 0.000 0.742 142 K HN 0.279 nan 8.250 nan 0.000 0.458 143 D N 1.649 122.010 120.400 -0.066 0.000 2.401 143 D HA 0.238 4.887 4.640 0.016 0.000 0.254 143 D C -0.541 175.778 176.300 0.031 0.000 1.192 143 D CA 0.373 54.347 54.000 -0.044 0.000 0.885 143 D CB 0.813 41.551 40.800 -0.102 0.000 1.147 143 D HN 0.255 nan 8.370 nan 0.000 0.478 144 I N 1.680 122.266 120.570 0.027 0.000 2.918 144 I HA 0.345 4.525 4.170 0.016 0.000 0.301 144 I C -1.786 174.341 176.117 0.016 0.000 1.312 144 I CA -0.913 60.374 61.300 -0.022 0.000 1.007 144 I CB 2.130 39.971 38.000 -0.266 0.000 1.281 144 I HN 0.231 nan 8.210 nan 0.000 0.440 145 N N 4.713 123.403 118.700 -0.015 0.000 2.346 145 N HA 0.636 5.385 4.740 0.016 0.000 0.289 145 N C -1.932 173.561 175.510 -0.029 0.000 1.027 145 N CA -0.334 52.722 53.050 0.010 0.000 0.864 145 N CB 2.141 40.627 38.487 -0.001 0.000 1.370 145 N HN 0.272 nan 8.380 nan 0.000 0.481 146 V N 3.380 123.288 119.914 -0.010 0.000 2.495 146 V HA 0.523 4.653 4.120 0.016 0.000 0.298 146 V C -0.258 175.792 176.094 -0.075 0.000 1.031 146 V CA -0.689 61.555 62.300 -0.093 0.000 0.871 146 V CB 1.556 33.310 31.823 -0.115 0.000 0.988 146 V HN 0.578 nan 8.190 nan 0.000 0.432 147 K N 3.278 123.590 120.400 -0.147 0.000 2.378 147 K HA 0.477 4.807 4.320 0.016 0.000 0.252 147 K C -1.689 174.817 176.600 -0.157 0.000 0.931 147 K CA -0.547 55.699 56.287 -0.068 0.000 0.794 147 K CB 2.588 35.067 32.500 -0.035 0.000 1.181 147 K HN 0.579 nan 8.250 nan 0.000 0.425 148 W N 2.327 123.620 121.300 -0.012 0.000 2.433 148 W HA 0.369 5.040 4.660 0.018 0.000 0.315 148 W C 0.012 176.505 176.519 -0.042 0.000 1.087 148 W CA -0.477 56.860 57.345 -0.014 0.000 1.205 148 W CB 1.314 30.777 29.460 0.005 0.000 1.288 148 W HN 0.165 nan 8.180 nan 0.000 0.504 149 K N 4.051 124.552 120.400 0.168 0.000 2.378 149 K HA 0.613 4.943 4.320 0.016 0.000 0.252 149 K C -1.037 175.538 176.600 -0.043 0.000 0.931 149 K CA -0.886 55.419 56.287 0.031 0.000 0.794 149 K CB 2.222 34.706 32.500 -0.027 0.000 1.181 149 K HN 0.354 nan 8.250 nan 0.000 0.425 150 I N 2.670 123.142 120.570 -0.165 0.000 2.410 150 I HA 0.101 4.281 4.170 0.016 0.000 0.286 150 I C -0.570 175.352 176.117 -0.326 0.000 1.009 150 I CA -0.481 60.580 61.300 -0.398 0.000 1.111 150 I CB 1.582 39.251 38.000 -0.553 0.000 1.262 150 I HN 0.655 nan 8.210 nan 0.000 0.443 151 D N 5.740 125.955 120.400 -0.308 0.000 2.686 151 D HA -0.201 4.449 4.640 0.016 0.000 0.235 151 D C 1.143 177.368 176.300 -0.125 0.000 1.160 151 D CA 1.643 55.531 54.000 -0.186 0.000 0.645 151 D CB -0.710 40.005 40.800 -0.141 0.000 1.039 151 D HN 1.156 nan 8.370 nan 0.000 0.423 152 G N -1.415 107.317 108.800 -0.114 0.000 2.225 152 G HA2 -0.302 3.668 3.960 0.016 0.000 0.254 152 G HA3 -0.302 3.668 3.960 0.016 0.000 0.254 152 G C 0.367 175.227 174.900 -0.067 0.000 0.988 152 G CA 0.509 45.563 45.100 -0.077 0.000 0.625 152 G HN 0.592 nan 8.290 nan 0.000 0.527 153 S N 0.312 115.962 115.700 -0.082 0.000 2.454 153 S HA 0.535 5.014 4.470 0.016 0.000 0.306 153 S C -0.076 174.494 174.600 -0.051 0.000 1.100 153 S CA -0.495 57.667 58.200 -0.062 0.000 1.087 153 S CB 2.210 65.370 63.200 -0.067 0.000 1.019 153 S HN 0.525 nan 8.310 nan 0.000 0.480 154 E N 1.635 121.822 120.200 -0.021 0.000 2.414 154 E HA 0.098 4.458 4.350 0.016 0.000 0.263 154 E C -0.097 176.511 176.600 0.013 0.000 1.000 154 E CA -0.179 56.227 56.400 0.011 0.000 0.914 154 E CB 0.489 30.199 29.700 0.017 0.000 0.948 154 E HN 0.357 nan 8.360 nan 0.000 0.444 155 R N 3.035 123.567 120.500 0.054 0.000 2.494 155 R HA 0.166 4.516 4.340 0.016 0.000 0.305 155 R C -0.029 176.314 176.300 0.071 0.000 0.959 155 R CA -0.108 56.013 56.100 0.035 0.000 0.864 155 R CB 1.190 31.497 30.300 0.011 0.000 1.159 155 R HN 0.634 nan 8.270 nan 0.000 0.446 156 Q N 1.908 121.732 119.800 0.040 0.000 2.548 156 Q HA 0.183 4.533 4.340 0.016 0.000 0.230 156 Q C 0.212 176.228 176.000 0.025 0.000 0.899 156 Q CA 0.728 56.562 55.803 0.052 0.000 0.936 156 Q CB -0.167 28.599 28.738 0.046 0.000 1.114 156 Q HN 0.754 nan 8.270 nan 0.000 0.606 157 N N 0.604 119.309 118.700 0.008 0.000 2.458 157 N HA 0.332 5.082 4.740 0.016 0.000 0.258 157 N C 0.979 176.470 175.510 -0.033 0.000 1.219 157 N CA 0.774 53.822 53.050 -0.003 0.000 0.902 157 N CB -0.104 nan 38.487 nan 0.000 1.076 157 N HN 0.434 nan 8.380 nan 0.000 0.455 158 G N -0.908 107.870 108.800 -0.038 0.000 2.157 158 G HA2 -0.116 3.854 3.960 0.016 0.000 0.239 158 G HA3 -0.116 3.854 3.960 0.016 0.000 0.239 158 G C 0.025 174.853 174.900 -0.121 0.000 0.982 158 G CA 0.388 45.444 45.100 -0.074 0.000 0.650 158 G HN 1.396 nan 8.290 nan 0.000 0.527 159 V N 1.657 121.521 119.914 -0.084 0.000 2.394 159 V HA 0.693 4.823 4.120 0.016 0.000 0.282 159 V C 0.510 176.594 176.094 -0.017 0.000 1.031 159 V CA -0.511 61.740 62.300 -0.081 0.000 0.881 159 V CB 1.670 33.504 31.823 0.017 0.000 0.982 159 V HN 0.290 nan 8.190 nan 0.000 0.451 160 L N 5.267 126.469 121.223 -0.034 0.000 2.356 160 L HA 0.558 4.908 4.340 0.016 0.000 0.277 160 L C -0.327 176.498 176.870 -0.075 0.000 0.996 160 L CA -0.353 54.470 54.840 -0.028 0.000 0.822 160 L CB 1.936 43.974 42.059 -0.035 0.000 1.256 160 L HN 0.660 nan 8.230 nan 0.000 0.413 161 N N 1.180 119.786 118.700 -0.157 0.000 2.370 161 N HA 0.587 5.337 4.740 0.016 0.000 0.303 161 N C -1.128 173.990 175.510 -0.652 0.000 1.103 161 N CA -0.471 52.286 53.050 -0.489 0.000 0.848 161 N CB 2.265 40.284 38.487 -0.780 0.000 1.235 161 N HN 0.372 nan 8.380 nan 0.000 0.496 162 S N 0.856 116.124 115.700 -0.721 0.000 2.540 162 S HA 0.544 5.024 4.470 0.016 0.000 0.275 162 S C -1.855 172.550 174.600 -0.326 0.000 1.123 162 S CA -0.667 57.329 58.200 -0.340 0.000 0.907 162 S CB 0.811 63.971 63.200 -0.068 0.000 1.081 162 S HN 0.498 nan 8.310 nan 0.000 0.476 163 W N 2.336 123.719 121.300 0.138 0.000 2.864 163 W HA 0.421 5.092 4.660 0.019 0.000 0.343 163 W C 0.025 176.625 176.519 0.135 0.000 1.109 163 W CA -0.864 56.579 57.345 0.163 0.000 1.192 163 W CB 1.650 31.214 29.460 0.173 0.000 1.426 163 W HN 0.751 nan 8.180 nan 0.000 0.529 164 T N -1.409 113.353 114.554 0.346 0.000 2.943 164 T HA 0.237 4.597 4.350 0.016 0.000 0.284 164 T C -0.318 174.523 174.700 0.235 0.000 1.015 164 T CA -0.523 61.702 62.100 0.209 0.000 1.042 164 T CB 2.485 71.413 68.868 0.100 0.000 1.055 164 T HN 0.205 nan 8.240 nan 0.000 0.500 165 D N -0.133 120.354 120.400 0.146 0.000 2.451 165 D HA 0.125 4.775 4.640 0.016 0.000 0.259 165 D C 0.086 176.328 176.300 -0.096 0.000 1.201 165 D CA -0.552 53.535 54.000 0.144 0.000 1.028 165 D CB 1.083 41.948 40.800 0.109 0.000 1.095 165 D HN 0.718 nan 8.370 nan 0.000 0.539 166 Q N 0.946 120.577 119.800 -0.281 0.000 2.269 166 Q HA -0.074 4.276 4.340 0.016 0.000 0.300 166 Q C -0.794 175.004 176.000 -0.337 0.000 1.070 166 Q CA 0.234 55.634 55.803 -0.672 0.000 0.957 166 Q CB 0.318 28.758 28.738 -0.496 0.000 1.131 166 Q HN 0.295 nan 8.270 nan 0.000 0.377 167 D N 1.473 121.664 120.400 -0.349 0.000 2.425 167 D HA -0.039 4.611 4.640 0.016 0.000 0.247 167 D C 0.882 177.086 176.300 -0.159 0.000 1.147 167 D CA 0.563 54.443 54.000 -0.200 0.000 0.879 167 D CB 0.854 41.547 40.800 -0.180 0.000 1.179 167 D HN 0.596 nan 8.370 nan 0.000 0.456 168 S N 2.042 117.680 115.700 -0.103 0.000 2.474 168 S HA -0.138 4.342 4.470 0.016 0.000 0.235 168 S C 1.810 176.363 174.600 -0.078 0.000 0.997 168 S CA 1.099 59.254 58.200 -0.076 0.000 0.949 168 S CB -0.236 62.939 63.200 -0.041 0.000 0.766 168 S HN 0.514 nan 8.310 nan 0.000 0.517 169 K N 1.760 122.109 120.400 -0.085 0.000 2.240 169 K HA 0.167 4.496 4.320 0.016 0.000 0.202 169 K C 1.411 177.955 176.600 -0.093 0.000 1.053 169 K CA 0.938 57.180 56.287 -0.076 0.000 0.973 169 K CB -0.822 31.642 32.500 -0.061 0.000 0.924 169 K HN 0.703 nan 8.250 nan 0.000 0.477 170 D N -1.824 118.510 120.400 -0.110 0.000 2.469 170 D HA 0.156 4.805 4.640 0.016 0.000 0.213 170 D C 0.110 176.315 176.300 -0.158 0.000 1.135 170 D CA 0.714 54.644 54.000 -0.116 0.000 0.834 170 D CB 0.442 41.189 40.800 -0.088 0.000 1.009 170 D HN 0.118 nan 8.370 nan 0.000 0.507 171 S N -1.002 114.581 115.700 -0.196 0.000 3.380 171 S HA -0.205 4.274 4.470 0.016 0.000 0.300 171 S C 0.699 175.160 174.600 -0.232 0.000 1.255 171 S CA 1.206 59.256 58.200 -0.251 0.000 0.963 171 S CB -2.678 60.347 63.200 -0.292 0.000 1.106 171 S HN 0.854 nan 8.310 nan 0.000 0.629 172 T N -1.365 113.063 114.554 -0.209 0.000 2.849 172 T HA 0.734 5.094 4.350 0.016 0.000 0.276 172 T C -0.261 174.184 174.700 -0.425 0.000 0.971 172 T CA -0.567 61.448 62.100 -0.141 0.000 0.949 172 T CB 0.928 69.746 68.868 -0.083 0.000 1.093 172 T HN 0.196 nan 8.240 nan 0.000 0.545 173 Y N -0.953 119.114 120.300 -0.388 0.000 2.562 173 Y HA 0.656 5.215 4.550 0.016 0.000 0.343 173 Y C 0.416 175.790 175.900 -0.877 0.000 1.025 173 Y CA -0.840 56.926 58.100 -0.557 0.000 1.082 173 Y CB 2.743 40.835 38.460 -0.613 0.000 1.264 173 Y HN 0.782 nan 8.280 nan 0.000 0.478 174 S N 2.356 117.920 115.700 -0.227 0.000 2.595 174 S HA 0.733 5.212 4.470 0.016 0.000 0.281 174 S C -1.377 173.407 174.600 0.306 0.000 1.117 174 S CA -0.901 57.306 58.200 0.012 0.000 0.873 174 S CB 2.126 65.351 63.200 0.043 0.000 1.108 174 S HN 0.654 nan 8.310 nan 0.000 0.477 175 M N 1.698 121.543 119.600 0.408 0.000 2.520 175 M HA 0.609 5.099 4.480 0.016 0.000 0.283 175 M C -1.752 174.644 176.300 0.160 0.000 1.237 175 M CA -0.315 55.117 55.300 0.220 0.000 0.885 175 M CB 2.137 34.886 32.600 0.247 0.000 1.727 175 M HN 0.636 nan 8.290 nan 0.000 0.468 176 S N 1.735 117.435 115.700 0.000 0.000 2.532 176 S HA 0.713 5.192 4.470 0.016 0.000 0.299 176 S C -1.551 172.981 174.600 -0.113 0.000 1.105 176 S CA -0.429 57.796 58.200 0.041 0.000 1.018 176 S CB 1.840 65.126 63.200 0.145 0.000 1.021 176 S HN 0.719 nan 8.310 nan 0.000 0.483 177 S N 3.018 118.693 115.700 -0.042 0.000 2.561 177 S HA 0.713 5.192 4.470 0.016 0.000 0.303 177 S C -1.106 173.624 174.600 0.217 0.000 1.110 177 S CA -0.356 57.896 58.200 0.087 0.000 1.034 177 S CB 1.265 64.586 63.200 0.203 0.000 1.010 177 S HN 0.742 nan 8.310 nan 0.000 0.482 178 T N 4.894 119.494 114.554 0.077 0.000 2.812 178 T HA 0.452 4.812 4.350 0.016 0.000 0.282 178 T C -1.057 173.484 174.700 -0.265 0.000 0.990 178 T CA -0.424 61.637 62.100 -0.065 0.000 0.960 178 T CB 1.159 69.965 68.868 -0.103 0.000 0.948 178 T HN 0.541 nan 8.240 nan 0.000 0.438 179 L N 4.119 124.982 121.223 -0.600 0.000 2.262 179 L HA 0.560 4.910 4.340 0.016 0.000 0.288 179 L C -0.279 176.347 176.870 -0.406 0.000 1.035 179 L CA 0.176 54.575 54.840 -0.734 0.000 0.820 179 L CB 0.704 41.948 42.059 -1.357 0.000 1.204 179 L HN 0.571 nan 8.230 nan 0.000 0.424 180 T N 6.665 121.066 114.554 -0.255 0.000 2.771 180 T HA 0.679 5.039 4.350 0.016 0.000 0.281 180 T C -0.175 174.457 174.700 -0.113 0.000 0.982 180 T CA -0.287 61.711 62.100 -0.170 0.000 0.978 180 T CB 0.767 69.562 68.868 -0.122 0.000 0.930 180 T HN 0.478 nan 8.240 nan 0.000 0.447 181 L N 1.749 122.921 121.223 -0.084 0.000 2.277 181 L HA 0.688 5.038 4.340 0.016 0.000 0.254 181 L C 0.761 177.632 176.870 0.002 0.000 1.044 181 L CA -1.416 53.421 54.840 -0.006 0.000 0.842 181 L CB 1.843 43.949 42.059 0.079 0.000 1.422 181 L HN 0.602 nan 8.230 nan 0.000 0.422 182 T N -3.443 111.136 114.554 0.041 0.000 2.874 182 T HA 0.189 4.549 4.350 0.016 0.000 0.281 182 T C 0.748 175.493 174.700 0.076 0.000 0.994 182 T CA -0.632 61.489 62.100 0.035 0.000 1.015 182 T CB 1.668 70.558 68.868 0.038 0.000 1.028 182 T HN 0.723 nan 8.240 nan 0.000 0.523 183 K N 0.375 120.813 120.400 0.062 0.000 2.063 183 K HA -0.190 4.140 4.320 0.016 0.000 0.208 183 K C 1.381 178.066 176.600 0.141 0.000 1.048 183 K CA 1.809 58.163 56.287 0.113 0.000 0.928 183 K CB -0.313 32.229 32.500 0.069 0.000 0.713 183 K HN 0.611 nan 8.250 nan 0.000 0.442 184 D N 0.751 121.200 120.400 0.082 0.000 2.104 184 D HA -0.199 4.450 4.640 0.016 0.000 0.194 184 D C 1.801 178.136 176.300 0.057 0.000 0.994 184 D CA 1.222 55.254 54.000 0.053 0.000 0.830 184 D CB -0.177 40.641 40.800 0.030 0.000 0.959 184 D HN 0.418 nan 8.370 nan 0.000 0.452 185 E N -0.618 119.637 120.200 0.092 0.000 2.038 185 E HA -0.246 4.114 4.350 0.016 0.000 0.195 185 E C 2.167 178.900 176.600 0.222 0.000 1.000 185 E CA 0.886 57.365 56.400 0.133 0.000 0.803 185 E CB -0.210 29.585 29.700 0.158 0.000 0.750 185 E HN 0.288 nan 8.360 nan 0.000 0.448 186 Y N 1.634 122.013 120.300 0.132 0.000 2.165 186 Y HA -0.189 4.366 4.550 0.008 0.000 0.286 186 Y C 1.658 177.670 175.900 0.188 0.000 1.155 186 Y CA 2.083 60.300 58.100 0.194 0.000 1.164 186 Y CB -0.069 38.420 38.460 0.050 0.000 0.978 186 Y HN 0.093 nan 8.280 nan 0.000 0.513 187 E N -0.356 119.842 120.200 -0.003 0.000 2.478 187 E HA -0.108 4.252 4.350 0.016 0.000 0.198 187 E C 1.955 178.462 176.600 -0.155 0.000 1.046 187 E CA 0.267 56.593 56.400 -0.124 0.000 0.870 187 E CB -0.041 29.650 29.700 -0.015 0.000 0.818 187 E HN 0.538 nan 8.360 nan 0.000 0.527 188 R N 0.133 120.496 120.500 -0.229 0.000 2.240 188 R HA 0.054 4.404 4.340 0.016 0.000 0.203 188 R C 0.633 176.629 176.300 -0.507 0.000 1.011 188 R CA 0.501 56.369 56.100 -0.387 0.000 1.007 188 R CB 0.218 30.209 30.300 -0.515 0.000 0.911 188 R HN 0.200 nan 8.270 nan 0.000 0.468 189 H N -0.590 118.441 119.070 -0.064 0.000 2.595 189 H HA 0.275 4.847 4.556 0.027 0.000 0.346 189 H C 0.323 175.566 175.328 -0.143 0.000 1.181 189 H CA -0.660 55.303 56.048 -0.142 0.000 1.242 189 H CB 1.498 31.111 29.762 -0.248 0.000 1.652 189 H HN -0.081 nan 8.280 nan 0.000 0.548 190 N N -0.229 118.429 118.700 -0.071 0.000 2.684 190 N HA -0.056 4.694 4.740 0.016 0.000 0.220 190 N C 0.448 175.901 175.510 -0.095 0.000 1.037 190 N CA 0.211 53.232 53.050 -0.048 0.000 0.975 190 N CB 0.054 38.517 38.487 -0.039 0.000 1.426 190 N HN 0.335 nan 8.380 nan 0.000 0.450 191 S N 0.071 115.628 115.700 -0.239 0.000 2.499 191 S HA 0.448 4.928 4.470 0.016 0.000 0.279 191 S C -1.410 172.873 174.600 -0.527 0.000 1.219 191 S CA -0.438 57.600 58.200 -0.270 0.000 1.062 191 S CB -0.042 63.052 63.200 -0.176 0.000 0.978 191 S HN 0.139 nan 8.310 nan 0.000 0.489 192 Y N 2.411 122.441 120.300 -0.449 0.000 2.350 192 Y HA 0.437 4.991 4.550 0.007 0.000 0.338 192 Y C 0.475 176.223 175.900 -0.254 0.000 0.961 192 Y CA -0.592 57.287 58.100 -0.368 0.000 1.100 192 Y CB 2.391 40.459 38.460 -0.653 0.000 1.179 192 Y HN 0.517 nan 8.280 nan 0.000 0.454 193 T N 2.544 117.133 114.554 0.058 0.000 2.886 193 T HA 0.307 4.667 4.350 0.016 0.000 0.292 193 T C -1.380 173.236 174.700 -0.140 0.000 1.012 193 T CA -0.565 61.520 62.100 -0.025 0.000 0.982 193 T CB 1.216 70.043 68.868 -0.068 0.000 1.018 193 T HN 0.718 nan 8.240 nan 0.000 0.451 194 c N 4.018 122.407 118.600 -0.352 0.000 2.281 194 c HA 0.578 5.157 4.570 0.016 0.000 0.323 194 c C -0.300 173.548 174.090 -0.403 0.000 1.270 194 c CA -0.423 55.456 56.329 -0.749 0.000 1.559 194 c CB -0.787 41.251 42.510 -0.787 0.000 2.239 194 c HN 0.891 nan 8.230 nan 0.000 0.488 195 E N 3.921 123.904 120.200 -0.361 0.000 2.176 195 E HA 0.602 4.962 4.350 0.016 0.000 0.267 195 E C -0.720 175.761 176.600 -0.197 0.000 0.893 195 E CA -0.281 55.992 56.400 -0.211 0.000 0.761 195 E CB 1.967 31.581 29.700 -0.143 0.000 1.133 195 E HN 0.814 nan 8.360 nan 0.000 0.409 196 A N 2.662 125.389 122.820 -0.156 0.000 2.303 196 A HA 0.532 4.862 4.320 0.016 0.000 0.320 196 A C -0.370 177.160 177.584 -0.089 0.000 1.192 196 A CA -0.575 51.377 52.037 -0.141 0.000 0.821 196 A CB 1.236 20.134 19.000 -0.169 0.000 1.188 196 A HN 0.461 nan 8.150 nan 0.000 0.492 197 T N 3.248 117.761 114.554 -0.069 0.000 2.758 197 T HA 0.526 4.885 4.350 0.016 0.000 0.285 197 T C -0.633 174.069 174.700 0.003 0.000 0.981 197 T CA -0.030 62.050 62.100 -0.033 0.000 0.965 197 T CB 0.156 69.002 68.868 -0.036 0.000 0.927 197 T HN 0.707 nan 8.240 nan 0.000 0.448 198 H N 2.140 121.147 119.070 -0.105 0.000 2.961 198 H HA 0.248 4.814 4.556 0.017 0.000 0.371 198 H C 0.793 176.087 175.328 -0.057 0.000 1.190 198 H CA -0.757 55.225 56.048 -0.109 0.000 1.138 198 H CB 1.836 31.511 29.762 -0.146 0.000 1.816 198 H HN 0.631 nan 8.280 nan 0.000 0.551 199 K N 0.604 120.647 120.400 -0.594 0.000 2.281 199 K HA -0.113 4.216 4.320 0.016 0.000 0.203 199 K C 1.048 177.560 176.600 -0.146 0.000 1.046 199 K CA 2.096 58.185 56.287 -0.330 0.000 0.938 199 K CB -0.191 32.103 32.500 -0.344 0.000 0.737 199 K HN 0.490 nan 8.250 nan 0.000 0.458 200 T N -2.245 112.297 114.554 -0.020 0.000 3.113 200 T HA -0.009 4.351 4.350 0.016 0.000 0.263 200 T C 0.704 175.450 174.700 0.078 0.000 1.143 200 T CA 0.267 62.440 62.100 0.121 0.000 1.090 200 T CB 0.072 69.106 68.868 0.277 0.000 0.922 200 T HN 0.174 nan 8.240 nan 0.000 0.521 201 S N 0.447 116.177 115.700 0.049 0.000 2.546 201 S HA 0.447 4.927 4.470 0.016 0.000 0.272 201 S C 1.072 175.674 174.600 0.004 0.000 1.140 201 S CA -0.140 58.077 58.200 0.028 0.000 0.920 201 S CB 1.746 64.967 63.200 0.034 0.000 1.083 201 S HN 0.380 nan 8.310 nan 0.000 0.476 202 T N 0.953 115.507 114.554 -0.001 0.000 2.951 202 T HA 0.089 4.448 4.350 0.016 0.000 0.268 202 T C 0.816 175.510 174.700 -0.011 0.000 1.073 202 T CA 1.019 63.114 62.100 -0.009 0.000 1.134 202 T CB -0.440 68.424 68.868 -0.007 0.000 0.884 202 T HN 0.732 nan 8.240 nan 0.000 0.479 203 S N 2.065 117.760 115.700 -0.008 0.000 2.578 203 S HA 0.674 5.154 4.470 0.016 0.000 0.301 203 S C -2.963 171.627 174.600 -0.015 0.000 1.091 203 S CA -1.859 56.334 58.200 -0.013 0.000 1.032 203 S CB 1.866 65.059 63.200 -0.012 0.000 1.064 203 S HN 0.212 nan 8.310 nan 0.000 0.508 204 P HA 0.287 nan 4.420 nan 0.000 0.272 204 P C -0.697 176.581 177.300 -0.038 0.000 1.230 204 P CA -0.446 62.633 63.100 -0.036 0.000 0.788 204 P CB 0.488 32.158 31.700 -0.050 0.000 0.949 205 I N 1.410 121.952 120.570 -0.047 0.000 2.371 205 I HA 0.175 4.355 4.170 0.016 0.000 0.290 205 I C 0.118 176.193 176.117 -0.070 0.000 1.028 205 I CA -0.591 60.680 61.300 -0.047 0.000 1.345 205 I CB 1.148 39.119 38.000 -0.049 0.000 1.407 205 I HN 0.011 nan 8.210 nan 0.000 0.501 206 V N 7.213 127.091 119.914 -0.060 0.000 2.444 206 V HA 0.432 4.562 4.120 0.016 0.000 0.294 206 V C -0.170 175.888 176.094 -0.060 0.000 1.022 206 V CA -0.800 61.457 62.300 -0.073 0.000 0.850 206 V CB 1.734 33.522 31.823 -0.059 0.000 0.992 206 V HN 0.552 nan 8.190 nan 0.000 0.426 207 K N 3.125 123.480 120.400 -0.076 0.000 2.324 207 K HA 0.839 5.169 4.320 0.016 0.000 0.253 207 K C -0.374 176.215 176.600 -0.018 0.000 0.932 207 K CA -0.318 55.944 56.287 -0.042 0.000 0.799 207 K CB 2.294 34.765 32.500 -0.049 0.000 1.154 207 K HN 0.914 nan 8.250 nan 0.000 0.425 208 S N 1.009 116.730 115.700 0.036 0.000 2.656 208 S HA 0.844 5.324 4.470 0.016 0.000 0.273 208 S C -1.074 173.637 174.600 0.184 0.000 1.168 208 S CA -0.898 57.335 58.200 0.054 0.000 0.817 208 S CB 1.311 64.497 63.200 -0.024 0.000 1.146 208 S HN 0.497 nan 8.310 nan 0.000 0.475 209 F N -1.148 118.869 119.950 0.113 0.000 2.713 209 F HA 0.737 5.267 4.527 0.005 0.000 0.311 209 F C -1.722 174.173 175.800 0.158 0.000 1.141 209 F CA -1.020 57.045 58.000 0.109 0.000 0.939 209 F CB 0.981 40.041 39.000 0.101 0.000 1.325 209 F HN 0.523 nan 8.300 nan 0.000 0.453 210 N N 1.958 120.856 118.700 0.330 0.000 2.417 210 N HA 0.298 5.048 4.740 0.016 0.000 0.274 210 N C 0.585 176.321 175.510 0.377 0.000 0.987 210 N CA -0.674 52.507 53.050 0.219 0.000 0.912 210 N CB 2.418 40.975 38.487 0.116 0.000 1.177 210 N HN 0.895 nan 8.380 nan 0.000 0.490 211 R N 2.490 123.213 120.500 0.373 0.000 2.103 211 R HA -0.163 4.187 4.340 0.016 0.000 0.242 211 R C 0.617 177.020 176.300 0.173 0.000 1.142 211 R CA 1.764 58.058 56.100 0.323 0.000 0.960 211 R CB -0.129 30.229 30.300 0.096 0.000 0.858 211 R HN 0.662 nan 8.270 nan 0.000 0.439 212 N N 0.227 118.994 118.700 0.112 0.000 3.228 212 N HA 0.420 5.170 4.740 0.016 0.000 0.289 212 N C -0.538 175.016 175.510 0.073 0.000 1.419 212 N CA 0.514 53.606 53.050 0.071 0.000 1.088 212 N CB 0.554 nan 38.487 nan 0.000 1.357 212 N HN 0.669 nan 8.380 nan 0.000 0.504 213 E N 0.000 120.257 120.200 0.094 0.000 2.725 213 E HA 0.000 4.360 4.350 0.016 0.000 0.291 213 E CA 0.000 56.449 56.400 0.081 0.000 0.976 213 E CB 0.000 nan 29.700 nan 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440