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 1xf2_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 0.000 176.574 176.600 -0.044 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 1 E CB 0.000 nan 29.700 nan 0.000 0.812 2 L N 2.010 123.184 121.223 -0.082 0.000 2.477 2 L HA 0.567 4.907 4.340 -0.000 0.000 0.272 2 L C 0.592 177.389 176.870 -0.121 0.000 1.157 2 L CA 0.625 55.377 54.840 -0.146 0.000 0.889 2 L CB 0.382 42.246 42.059 -0.326 0.000 1.158 2 L HN 0.958 nan 8.230 nan 0.000 0.473 3 Q N 6.178 125.930 119.800 -0.081 0.000 2.316 3 Q HA 0.624 4.964 4.340 -0.000 0.000 0.264 3 Q C -0.941 175.040 176.000 -0.032 0.000 0.987 3 Q CA -0.830 54.951 55.803 -0.037 0.000 0.852 3 Q CB 2.046 30.779 28.738 -0.008 0.000 1.287 3 Q HN 0.573 nan 8.270 nan 0.000 0.448 4 M N 1.978 121.574 119.600 -0.007 0.000 2.268 4 M HA 0.545 5.025 4.480 -0.000 0.000 0.344 4 M C -0.761 175.567 176.300 0.046 0.000 1.106 4 M CA -0.723 54.582 55.300 0.008 0.000 1.010 4 M CB 1.224 33.824 32.600 0.000 0.000 1.649 4 M HN 0.647 nan 8.290 nan 0.000 0.443 5 T N 3.313 117.899 114.554 0.053 0.000 2.809 5 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 5 T C -0.134 174.622 174.700 0.093 0.000 0.992 5 T CA -0.626 61.516 62.100 0.071 0.000 0.957 5 T CB 1.658 70.562 68.868 0.060 0.000 0.942 5 T HN 0.502 nan 8.240 nan 0.000 0.439 6 Q N 1.436 121.301 119.800 0.109 0.000 2.226 6 Q HA 0.757 5.097 4.340 -0.000 0.000 0.256 6 Q C -0.701 175.375 176.000 0.127 0.000 0.962 6 Q CA -0.768 55.123 55.803 0.146 0.000 0.887 6 Q CB 1.771 30.612 28.738 0.171 0.000 1.282 6 Q HN 0.580 nan 8.270 nan 0.000 0.449 7 S N 1.758 117.542 115.700 0.140 0.000 2.536 7 S HA 0.555 5.025 4.470 -0.000 0.000 0.271 7 S C -2.599 172.056 174.600 0.092 0.000 1.134 7 S CA -1.030 57.230 58.200 0.100 0.000 0.897 7 S CB 1.880 65.129 63.200 0.080 0.000 1.094 7 S HN 0.445 nan 8.310 nan 0.000 0.473 8 P HA 0.390 nan 4.420 nan 0.000 0.277 8 P C 0.460 177.799 177.300 0.063 0.000 1.271 8 P CA -0.464 62.670 63.100 0.056 0.000 0.795 8 P CB 0.535 32.260 31.700 0.041 0.000 1.101 9 A N 0.880 123.731 122.820 0.053 0.000 1.877 9 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 9 A C 0.946 178.559 177.584 0.049 0.000 1.186 9 A CA 1.733 53.799 52.037 0.050 0.000 0.620 9 A CB -1.118 17.904 19.000 0.037 0.000 0.822 9 A HN 0.698 nan 8.150 nan 0.000 0.443 10 S N -2.169 113.559 115.700 0.047 0.000 2.569 10 S HA 0.707 5.177 4.470 -0.000 0.000 0.280 10 S C -1.109 173.528 174.600 0.061 0.000 1.111 10 S CA -0.664 57.571 58.200 0.058 0.000 0.887 10 S CB 1.793 65.022 63.200 0.048 0.000 1.095 10 S HN 0.752 nan 8.310 nan 0.000 0.476 11 L N 0.849 122.122 121.223 0.084 0.000 2.482 11 L HA 0.751 5.091 4.340 -0.000 0.000 0.263 11 L C -1.127 175.826 176.870 0.139 0.000 0.957 11 L CA 0.042 54.932 54.840 0.084 0.000 0.836 11 L CB 2.316 44.406 42.059 0.052 0.000 1.324 11 L HN 0.799 nan 8.230 nan 0.000 0.406 12 S N 2.634 118.422 115.700 0.146 0.000 2.509 12 S HA 1.001 5.471 4.470 -0.000 0.000 0.297 12 S C -0.720 173.992 174.600 0.187 0.000 1.118 12 S CA -0.041 58.280 58.200 0.202 0.000 1.074 12 S CB 1.636 64.961 63.200 0.208 0.000 1.038 12 S HN 0.970 nan 8.310 nan 0.000 0.498 13 A N 1.957 124.931 122.820 0.256 0.000 2.612 13 A HA 0.778 5.098 4.320 -0.000 0.000 0.293 13 A C -0.814 176.932 177.584 0.270 0.000 1.075 13 A CA -0.741 51.434 52.037 0.231 0.000 0.680 13 A CB 1.164 20.283 19.000 0.198 0.000 1.279 13 A HN 0.603 nan 8.150 nan 0.000 0.411 14 S N -0.250 115.559 115.700 0.181 0.000 2.608 14 S HA 0.538 5.008 4.470 -0.000 0.000 0.291 14 S C 0.121 174.850 174.600 0.215 0.000 1.146 14 S CA -0.579 57.698 58.200 0.127 0.000 1.043 14 S CB 1.546 64.774 63.200 0.047 0.000 1.037 14 S HN 0.817 nan 8.310 nan 0.000 0.520 15 V N 2.440 122.457 119.914 0.172 0.000 2.617 15 V HA 0.317 4.437 4.120 -0.000 0.000 0.304 15 V C 1.502 177.639 176.094 0.073 0.000 1.040 15 V CA 1.810 64.206 62.300 0.161 0.000 1.149 15 V CB -0.071 31.806 31.823 0.090 0.000 0.914 15 V HN 1.298 nan 8.190 nan 0.000 0.487 16 G N 3.401 112.227 108.800 0.045 0.000 2.241 16 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 16 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 16 G C 0.291 175.185 174.900 -0.011 0.000 0.998 16 G CA 0.341 45.445 45.100 0.006 0.000 0.621 16 G HN 0.764 nan 8.290 nan 0.000 0.519 17 E N 0.608 120.809 120.200 0.002 0.000 2.345 17 E HA 0.580 4.930 4.350 -0.000 0.000 0.259 17 E C -0.458 176.103 176.600 -0.065 0.000 1.117 17 E CA 0.018 56.408 56.400 -0.017 0.000 0.913 17 E CB 0.652 30.359 29.700 0.012 0.000 1.057 17 E HN 0.091 nan 8.360 nan 0.000 0.432 18 T N 2.104 116.613 114.554 -0.076 0.000 2.792 18 T HA 0.438 4.788 4.350 -0.000 0.000 0.280 18 T C -0.801 173.830 174.700 -0.116 0.000 0.990 18 T CA -0.688 61.343 62.100 -0.116 0.000 0.960 18 T CB 1.058 69.866 68.868 -0.100 0.000 0.939 18 T HN 0.396 nan 8.240 nan 0.000 0.439 19 V N 0.935 120.750 119.914 -0.166 0.000 3.001 19 V HA 0.927 5.047 4.120 -0.000 0.000 0.314 19 V C -0.469 175.512 176.094 -0.187 0.000 1.099 19 V CA -0.803 61.403 62.300 -0.155 0.000 0.989 19 V CB 2.210 33.932 31.823 -0.169 0.000 1.040 19 V HN 0.761 nan 8.190 nan 0.000 0.434 20 T N 4.389 118.854 114.554 -0.150 0.000 2.841 20 T HA 0.691 5.041 4.350 -0.000 0.000 0.285 20 T C -0.350 174.271 174.700 -0.131 0.000 0.991 20 T CA -0.230 61.778 62.100 -0.153 0.000 0.966 20 T CB 1.106 69.915 68.868 -0.098 0.000 0.962 20 T HN 1.004 nan 8.240 nan 0.000 0.438 21 I N 0.789 121.252 120.570 -0.179 0.000 2.693 21 I HA 0.884 5.054 4.170 -0.000 0.000 0.303 21 I C -0.064 176.081 176.117 0.047 0.000 1.025 21 I CA -0.851 60.403 61.300 -0.077 0.000 1.086 21 I CB 2.357 40.292 38.000 -0.108 0.000 1.268 21 I HN 0.633 nan 8.210 nan 0.000 0.440 22 T N 1.663 116.332 114.554 0.192 0.000 2.930 22 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 22 T C -0.818 174.127 174.700 0.409 0.000 1.052 22 T CA -0.751 61.530 62.100 0.301 0.000 1.017 22 T CB 1.609 70.580 68.868 0.173 0.000 1.137 22 T HN 0.916 nan 8.240 nan 0.000 0.511 23 c N 2.239 121.083 118.600 0.407 0.000 2.551 23 c HA 0.766 5.335 4.570 -0.000 0.000 0.332 23 c C -0.655 173.595 174.090 0.267 0.000 1.139 23 c CA -0.610 55.872 56.329 0.255 0.000 1.328 23 c CB 0.939 43.469 42.510 0.034 0.000 1.903 23 c HN 1.060 nan 8.230 nan 0.000 0.459 24 R N 3.822 124.425 120.500 0.171 0.000 2.494 24 R HA 0.733 5.073 4.340 -0.000 0.000 0.305 24 R C -0.472 175.897 176.300 0.115 0.000 0.959 24 R CA -0.064 56.132 56.100 0.160 0.000 0.864 24 R CB 1.846 32.204 30.300 0.097 0.000 1.159 24 R HN 0.942 nan 8.270 nan 0.000 0.446 25 A N 1.921 124.827 122.820 0.142 0.000 2.301 25 A HA 0.256 4.576 4.320 -0.000 0.000 0.312 25 A C 1.057 178.658 177.584 0.028 0.000 1.182 25 A CA -0.319 51.754 52.037 0.060 0.000 0.826 25 A CB 0.962 20.014 19.000 0.087 0.000 1.134 25 A HN 0.883 nan 8.150 nan 0.000 0.501 26 S N 0.995 116.691 115.700 -0.008 0.000 2.453 26 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 26 S C 0.488 175.078 174.600 -0.017 0.000 1.005 26 S CA 0.988 59.181 58.200 -0.011 0.000 0.949 26 S CB -0.435 62.754 63.200 -0.019 0.000 0.774 26 S HN 0.886 nan 8.310 nan 0.000 0.510 27 E N 0.437 120.622 120.200 -0.024 0.000 2.429 27 E HA 0.401 4.751 4.350 -0.000 0.000 0.276 27 E C -1.271 175.305 176.600 -0.039 0.000 0.953 27 E CA -1.229 55.155 56.400 -0.027 0.000 0.787 27 E CB 0.311 30.002 29.700 -0.014 0.000 1.307 27 E HN 0.037 nan 8.360 nan 0.000 0.458 28 N N 1.146 119.789 118.700 -0.094 0.000 2.411 28 N HA -0.027 4.713 4.740 -0.000 0.000 0.261 28 N C 0.398 175.741 175.510 -0.279 0.000 1.248 28 N CA 0.264 53.179 53.050 -0.224 0.000 0.885 28 N CB 0.278 38.547 38.487 -0.364 0.000 1.062 28 N HN 0.634 nan 8.380 nan 0.000 0.471 29 I N 0.402 120.839 120.570 -0.221 0.000 4.050 29 I HA 0.297 4.467 4.170 -0.000 0.000 0.327 29 I C -0.345 175.643 176.117 -0.215 0.000 1.473 29 I CA -0.643 60.564 61.300 -0.155 0.000 1.124 29 I CB -0.509 37.550 38.000 0.099 0.000 1.129 29 I HN 0.507 nan 8.210 nan 0.000 0.428 30 Y N 0.894 121.058 120.300 -0.228 0.000 2.877 30 Y HA -0.407 4.143 4.550 -0.000 0.000 0.467 30 Y C 1.551 177.361 175.900 -0.150 0.000 1.184 30 Y CA 1.482 59.392 58.100 -0.318 0.000 2.567 30 Y CB -1.519 36.543 38.460 -0.664 0.000 1.217 30 Y HN 0.205 nan 8.280 nan 0.000 0.629 31 S N -0.570 115.030 115.700 -0.166 0.000 2.575 31 S HA 0.221 4.691 4.470 -0.000 0.000 0.237 31 S C -0.885 173.653 174.600 -0.103 0.000 0.975 31 S CA -0.254 57.952 58.200 0.011 0.000 0.960 31 S CB -0.186 63.015 63.200 0.001 0.000 0.822 31 S HN 0.333 nan 8.310 nan 0.000 0.472 32 Y N 2.145 122.387 120.300 -0.096 0.000 2.570 32 Y HA 0.541 5.091 4.550 -0.000 0.000 0.336 32 Y C -0.179 175.260 175.900 -0.768 0.000 1.284 32 Y CA -1.224 56.536 58.100 -0.566 0.000 1.761 32 Y CB -0.629 37.603 38.460 -0.381 0.000 1.724 32 Y HN 0.154 nan 8.280 nan 0.000 0.455 33 L N 1.488 122.455 121.223 -0.426 0.000 2.436 33 L HA 0.922 5.262 4.340 -0.000 0.000 0.268 33 L C -0.883 175.933 176.870 -0.091 0.000 0.974 33 L CA -0.619 53.970 54.840 -0.418 0.000 0.826 33 L CB 1.615 43.107 42.059 -0.944 0.000 1.291 33 L HN 0.309 nan 8.230 nan 0.000 0.406 34 A N 3.396 126.176 122.820 -0.066 0.000 2.337 34 A HA 0.840 5.160 4.320 -0.000 0.000 0.331 34 A C -1.984 175.456 177.584 -0.240 0.000 1.137 34 A CA -0.433 51.591 52.037 -0.022 0.000 0.807 34 A CB 0.807 19.803 19.000 -0.006 0.000 1.250 34 A HN 0.721 nan 8.150 nan 0.000 0.468 35 W N -0.047 121.197 121.300 -0.093 0.000 2.702 35 W HA 0.650 5.310 4.660 -0.000 0.000 0.331 35 W C -1.250 175.173 176.519 -0.160 0.000 1.049 35 W CA 0.040 57.397 57.345 0.020 0.000 1.230 35 W CB 1.534 31.057 29.460 0.106 0.000 1.408 35 W HN 0.602 nan 8.180 nan 0.000 0.492 36 Y N 1.202 121.780 120.300 0.463 0.000 2.485 36 Y HA 0.387 4.937 4.550 -0.000 0.000 0.345 36 Y C 0.059 176.107 175.900 0.246 0.000 0.998 36 Y CA -1.305 56.983 58.100 0.312 0.000 1.059 36 Y CB 2.030 40.666 38.460 0.294 0.000 1.234 36 Y HN 0.291 nan 8.280 nan 0.000 0.461 37 Q N 2.602 122.517 119.800 0.192 0.000 2.274 37 Q HA 0.402 4.742 4.340 -0.000 0.000 0.260 37 Q C -1.479 174.515 176.000 -0.010 0.000 0.974 37 Q CA -0.870 54.840 55.803 -0.154 0.000 0.876 37 Q CB 1.852 30.419 28.738 -0.284 0.000 1.297 37 Q HN 0.805 nan 8.270 nan 0.000 0.446 38 Q N 3.456 123.228 119.800 -0.047 0.000 2.275 38 Q HA 0.338 4.678 4.340 -0.000 0.000 0.266 38 Q C -1.406 174.595 176.000 0.001 0.000 1.002 38 Q CA -0.680 55.147 55.803 0.039 0.000 0.761 38 Q CB 1.424 30.259 28.738 0.160 0.000 1.255 38 Q HN 0.481 nan 8.270 nan 0.000 0.446 39 K N 2.324 122.730 120.400 0.009 0.000 2.098 39 K HA 0.223 4.543 4.320 -0.000 0.000 0.261 39 K C -0.409 176.215 176.600 0.041 0.000 0.987 39 K CA -0.742 55.561 56.287 0.027 0.000 0.916 39 K CB 1.240 33.759 32.500 0.032 0.000 1.039 39 K HN 0.578 nan 8.250 nan 0.000 0.455 40 Q N -0.308 119.523 119.800 0.051 0.000 2.364 40 Q HA 0.176 4.516 4.340 -0.000 0.000 0.267 40 Q C 0.806 176.829 176.000 0.039 0.000 0.999 40 Q CA 1.696 57.531 55.803 0.053 0.000 0.886 40 Q CB 0.470 29.245 28.738 0.062 0.000 1.243 40 Q HN 0.843 nan 8.270 nan 0.000 0.415 41 G N 2.535 111.356 108.800 0.034 0.000 2.184 41 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 41 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 41 G C -0.186 174.722 174.900 0.014 0.000 0.975 41 G CA 0.623 45.736 45.100 0.023 0.000 0.642 41 G HN 0.503 nan 8.290 nan 0.000 0.536 42 K N 0.191 120.601 120.400 0.016 0.000 2.295 42 K HA 0.652 4.972 4.320 -0.000 0.000 0.239 42 K C 0.107 176.708 176.600 0.001 0.000 0.991 42 K CA -0.572 55.721 56.287 0.009 0.000 0.845 42 K CB 1.544 34.053 32.500 0.015 0.000 1.197 42 K HN 0.086 nan 8.250 nan 0.000 0.441 43 S N 2.348 118.045 115.700 -0.006 0.000 2.576 43 S HA 0.186 4.656 4.470 -0.000 0.000 0.276 43 S C -2.243 172.355 174.600 -0.004 0.000 1.339 43 S CA -0.999 57.190 58.200 -0.019 0.000 1.039 43 S CB 0.223 63.411 63.200 -0.019 0.000 0.902 43 S HN 0.350 nan 8.310 nan 0.000 0.516 44 P HA 0.160 nan 4.420 nan 0.000 0.269 44 P C -0.709 176.646 177.300 0.093 0.000 1.217 44 P CA -0.137 62.983 63.100 0.034 0.000 0.783 44 P CB 0.420 32.081 31.700 -0.066 0.000 0.898 45 Q N 0.331 120.231 119.800 0.167 0.000 2.372 45 Q HA 0.446 4.786 4.340 -0.000 0.000 0.273 45 Q C -0.627 175.526 176.000 0.254 0.000 1.078 45 Q CA -1.043 54.859 55.803 0.164 0.000 0.806 45 Q CB 2.195 30.971 28.738 0.064 0.000 1.332 45 Q HN 0.453 nan 8.270 nan 0.000 0.435 46 L N 2.463 123.800 121.223 0.190 0.000 2.367 46 L HA 0.355 4.695 4.340 -0.000 0.000 0.275 46 L C 0.114 176.957 176.870 -0.045 0.000 1.129 46 L CA 0.701 55.529 54.840 -0.020 0.000 0.839 46 L CB 0.177 42.220 42.059 -0.026 0.000 1.133 46 L HN 0.868 nan 8.230 nan 0.000 0.453 47 L N 4.499 125.676 121.223 -0.078 0.000 2.445 47 L HA 0.338 4.678 4.340 -0.000 0.000 0.207 47 L C -0.352 176.505 176.870 -0.021 0.000 1.053 47 L CA 0.095 54.880 54.840 -0.092 0.000 0.841 47 L CB 0.434 42.422 42.059 -0.120 0.000 1.074 47 L HN 0.403 nan 8.230 nan 0.000 0.479 48 V N -0.515 119.435 119.914 0.061 0.000 2.932 48 V HA 0.373 4.493 4.120 -0.000 0.000 0.307 48 V C -1.395 174.805 176.094 0.176 0.000 1.147 48 V CA -0.790 61.575 62.300 0.108 0.000 0.951 48 V CB 1.933 33.896 31.823 0.233 0.000 1.031 48 V HN 0.225 nan 8.190 nan 0.000 0.426 49 Y N 1.221 121.569 120.300 0.081 0.000 2.638 49 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 49 Y C 0.348 176.384 175.900 0.227 0.000 1.084 49 Y CA -1.383 56.792 58.100 0.126 0.000 1.068 49 Y CB 1.166 39.608 38.460 -0.031 0.000 1.294 49 Y HN 0.473 nan 8.280 nan 0.000 0.480 50 N N 0.520 119.561 118.700 0.568 0.000 2.708 50 N HA -0.306 4.434 4.740 -0.000 0.000 0.249 50 N C 0.810 176.424 175.510 0.172 0.000 1.097 50 N CA 1.593 54.855 53.050 0.354 0.000 0.710 50 N CB -1.120 37.533 38.487 0.276 0.000 1.032 50 N HN 1.683 nan 8.380 nan 0.000 0.551 51 A N -1.413 121.522 122.820 0.192 0.000 2.624 51 A HA -0.367 3.953 4.320 -0.000 0.000 0.235 51 A C 1.324 179.042 177.584 0.224 0.000 0.588 51 A CA 2.408 54.595 52.037 0.250 0.000 1.172 51 A CB -1.399 17.801 19.000 0.333 0.000 1.370 51 A HN 0.706 nan 8.150 nan 0.000 0.695 52 K N -1.495 118.963 120.400 0.096 0.000 2.517 52 K HA 0.362 4.682 4.320 -0.000 0.000 0.210 52 K C -0.147 176.418 176.600 -0.059 0.000 1.166 52 K CA 0.669 56.979 56.287 0.039 0.000 1.030 52 K CB 0.511 33.031 32.500 0.034 0.000 0.974 52 K HN 0.281 nan 8.250 nan 0.000 0.585 53 T N 2.804 117.244 114.554 -0.191 0.000 2.733 53 T HA 0.355 4.705 4.350 -0.000 0.000 0.294 53 T C -0.079 174.388 174.700 -0.389 0.000 0.956 53 T CA -0.606 61.266 62.100 -0.379 0.000 0.987 53 T CB 0.860 69.293 68.868 -0.726 0.000 0.920 53 T HN 0.111 nan 8.240 nan 0.000 0.470 54 L N 2.817 123.931 121.223 -0.182 0.000 2.416 54 L HA 0.457 4.797 4.340 -0.000 0.000 0.272 54 L C 1.102 177.962 176.870 -0.016 0.000 1.161 54 L CA -0.754 54.040 54.840 -0.077 0.000 0.845 54 L CB 0.269 42.317 42.059 -0.018 0.000 1.119 54 L HN 0.663 nan 8.230 nan 0.000 0.464 55 A N 2.232 125.094 122.820 0.070 0.000 2.313 55 A HA 0.476 4.796 4.320 -0.000 0.000 0.261 55 A C 0.482 178.113 177.584 0.078 0.000 1.090 55 A CA 0.005 52.139 52.037 0.161 0.000 0.807 55 A CB 0.171 19.243 19.000 0.121 0.000 1.055 55 A HN 0.801 nan 8.150 nan 0.000 0.492 56 E N -0.491 119.756 120.200 0.079 0.000 2.529 56 E HA 0.397 4.747 4.350 -0.000 0.000 0.259 56 E C 1.411 178.028 176.600 0.027 0.000 0.966 56 E CA 0.657 57.086 56.400 0.048 0.000 0.937 56 E CB -0.678 29.046 29.700 0.041 0.000 0.923 56 E HN 2.576 nan 8.360 nan 0.000 0.468 57 G N 0.765 109.579 108.800 0.024 0.000 2.184 57 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.264 57 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.264 57 G C 0.599 175.507 174.900 0.012 0.000 0.975 57 G CA 0.305 45.416 45.100 0.019 0.000 0.642 57 G HN 1.394 nan 8.290 nan 0.000 0.536 58 V N 2.549 122.461 119.914 -0.004 0.000 2.508 58 V HA 0.388 4.508 4.120 -0.000 0.000 0.281 58 V C -1.004 175.119 176.094 0.049 0.000 1.041 58 V CA -1.118 61.157 62.300 -0.042 0.000 1.016 58 V CB 1.087 32.839 31.823 -0.118 0.000 0.984 58 V HN 0.196 nan 8.190 nan 0.000 0.478 59 P HA 0.103 nan 4.420 nan 0.000 0.269 59 P C 0.724 178.157 177.300 0.220 0.000 1.215 59 P CA -0.171 63.041 63.100 0.185 0.000 0.780 59 P CB 0.487 32.328 31.700 0.235 0.000 0.898 60 S N 1.530 117.302 115.700 0.120 0.000 2.607 60 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 60 S C 1.389 176.019 174.600 0.051 0.000 0.969 60 S CA 0.073 58.322 58.200 0.081 0.000 0.927 60 S CB -0.674 62.550 63.200 0.040 0.000 0.772 60 S HN 0.540 nan 8.310 nan 0.000 0.533 61 R N -0.227 120.291 120.500 0.030 0.000 2.235 61 R HA 0.180 4.520 4.340 -0.000 0.000 0.213 61 R C -0.352 175.820 176.300 -0.213 0.000 1.059 61 R CA 0.178 56.211 56.100 -0.111 0.000 0.997 61 R CB -0.566 29.625 30.300 -0.182 0.000 0.884 61 R HN 0.389 nan 8.270 nan 0.000 0.462 62 F N 2.223 122.132 119.950 -0.068 0.000 2.427 62 F HA 0.211 4.738 4.527 -0.000 0.000 0.352 62 F C 0.499 176.242 175.800 -0.095 0.000 1.100 62 F CA -0.091 57.851 58.000 -0.098 0.000 1.191 62 F CB 1.506 40.465 39.000 -0.068 0.000 1.128 62 F HN 0.060 nan 8.300 nan 0.000 0.533 63 S N 2.096 117.812 115.700 0.026 0.000 2.614 63 S HA 0.761 5.231 4.470 -0.000 0.000 0.275 63 S C -0.666 173.905 174.600 -0.049 0.000 1.161 63 S CA -0.763 57.432 58.200 -0.008 0.000 0.969 63 S CB 1.232 64.412 63.200 -0.033 0.000 1.059 63 S HN 0.922 nan 8.310 nan 0.000 0.482 64 G N 1.573 110.368 108.800 -0.008 0.000 2.410 64 G HA2 0.722 4.682 3.960 -0.000 0.000 0.330 64 G HA3 0.722 4.682 3.960 -0.000 0.000 0.330 64 G C -0.353 174.598 174.900 0.085 0.000 1.142 64 G CA -0.428 44.692 45.100 0.034 0.000 0.902 64 G HN 1.559 nan 8.290 nan 0.000 0.491 65 S N -0.827 114.955 115.700 0.137 0.000 2.705 65 S HA 0.945 5.415 4.470 -0.000 0.000 0.280 65 S C -0.099 174.598 174.600 0.162 0.000 1.174 65 S CA -0.124 58.142 58.200 0.110 0.000 0.823 65 S CB 1.615 64.836 63.200 0.034 0.000 1.162 65 S HN 2.566 nan 8.310 nan 0.000 0.487 66 G N -0.023 108.795 108.800 0.030 0.000 2.587 66 G HA2 0.439 4.399 3.960 -0.000 0.000 0.686 66 G HA3 0.439 4.399 3.960 -0.000 0.000 0.686 66 G C -0.576 174.152 174.900 -0.286 0.000 1.236 66 G CA -0.220 44.766 45.100 -0.190 0.000 0.820 66 G HN 2.177 nan 8.290 nan 0.000 0.645 67 S N -0.435 114.933 115.700 -0.554 0.000 2.625 67 S HA 1.025 5.495 4.470 -0.000 0.000 0.271 67 S C 1.075 175.366 174.600 -0.515 0.000 1.161 67 S CA 0.612 58.575 58.200 -0.395 0.000 0.820 67 S CB 1.481 64.593 63.200 -0.148 0.000 1.137 67 S HN 3.017 nan 8.310 nan 0.000 0.470 68 G N 1.337 109.995 108.800 -0.237 0.000 2.950 68 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.299 68 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.299 68 G C 0.827 175.662 174.900 -0.108 0.000 1.310 68 G CA 1.506 46.480 45.100 -0.210 0.000 0.994 68 G HN 2.188 nan 8.290 nan 0.000 0.575 69 T N -2.617 111.837 114.554 -0.166 0.000 3.043 69 T HA 0.532 4.882 4.350 -0.000 0.000 0.272 69 T C 0.493 175.180 174.700 -0.023 0.000 0.990 69 T CA 0.955 63.060 62.100 0.010 0.000 0.897 69 T CB 0.794 69.652 68.868 -0.018 0.000 1.111 69 T HN 0.561 nan 8.240 nan 0.000 0.529 70 Q N 0.729 120.282 119.800 -0.411 0.000 2.310 70 Q HA 0.634 4.974 4.340 -0.000 0.000 0.270 70 Q C -1.766 173.897 176.000 -0.561 0.000 1.025 70 Q CA -0.354 55.286 55.803 -0.271 0.000 0.772 70 Q CB 2.137 30.771 28.738 -0.173 0.000 1.253 70 Q HN 0.415 nan 8.270 nan 0.000 0.450 71 F N 0.138 120.147 119.950 0.098 0.000 2.599 71 F HA 0.577 5.104 4.527 -0.000 0.000 0.311 71 F C 0.095 176.057 175.800 0.270 0.000 1.076 71 F CA -0.659 57.450 58.000 0.181 0.000 0.937 71 F CB 2.272 41.395 39.000 0.205 0.000 1.282 71 F HN 0.418 nan 8.300 nan 0.000 0.460 72 S N 1.402 117.370 115.700 0.447 0.000 2.556 72 S HA 0.810 5.280 4.470 -0.000 0.000 0.271 72 S C -1.970 172.640 174.600 0.016 0.000 1.135 72 S CA -0.789 57.563 58.200 0.254 0.000 0.858 72 S CB 2.123 65.374 63.200 0.085 0.000 1.114 72 S HN 0.684 nan 8.310 nan 0.000 0.468 73 L N 1.539 122.516 121.223 -0.410 0.000 2.325 73 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 73 L C -0.555 176.057 176.870 -0.429 0.000 1.004 73 L CA -0.304 54.123 54.840 -0.689 0.000 0.823 73 L CB 1.402 42.547 42.059 -1.524 0.000 1.236 73 L HN 0.897 nan 8.230 nan 0.000 0.415 74 K N 5.734 125.957 120.400 -0.295 0.000 2.206 74 K HA 0.606 4.926 4.320 -0.000 0.000 0.264 74 K C -1.287 175.125 176.600 -0.314 0.000 0.967 74 K CA -0.537 55.597 56.287 -0.256 0.000 0.844 74 K CB 0.982 33.381 32.500 -0.168 0.000 1.099 74 K HN 0.685 nan 8.250 nan 0.000 0.441 75 I N 4.235 124.572 120.570 -0.389 0.000 2.390 75 I HA 0.195 4.365 4.170 -0.000 0.000 0.283 75 I C -0.340 175.546 176.117 -0.385 0.000 1.016 75 I CA -0.888 60.086 61.300 -0.544 0.000 1.151 75 I CB 1.319 38.898 38.000 -0.702 0.000 1.293 75 I HN 0.484 nan 8.210 nan 0.000 0.458 76 N N 4.324 122.828 118.700 -0.326 0.000 2.458 76 N HA 0.010 4.750 4.740 -0.000 0.000 0.270 76 N C 0.358 175.745 175.510 -0.205 0.000 1.102 76 N CA 0.223 53.145 53.050 -0.214 0.000 0.967 76 N CB 1.450 39.844 38.487 -0.155 0.000 1.078 76 N HN 0.683 nan 8.380 nan 0.000 0.471 77 S N 2.008 117.618 115.700 -0.150 0.000 3.527 77 S HA -0.182 4.288 4.470 -0.000 0.000 0.409 77 S C 0.274 174.801 174.600 -0.122 0.000 0.900 77 S CA -0.269 57.868 58.200 -0.105 0.000 1.320 77 S CB -1.382 61.773 63.200 -0.075 0.000 0.915 77 S HN 0.453 nan 8.310 nan 0.000 0.575 78 L N 2.988 124.126 121.223 -0.141 0.000 2.554 78 L HA 0.069 4.409 4.340 -0.000 0.000 0.293 78 L C 1.017 177.878 176.870 -0.016 0.000 1.252 78 L CA 0.548 55.294 54.840 -0.158 0.000 0.862 78 L CB 0.228 42.180 42.059 -0.179 0.000 1.113 78 L HN 0.547 nan 8.230 nan 0.000 0.510 79 Q N 2.765 122.570 119.800 0.009 0.000 2.399 79 Q HA 0.328 4.668 4.340 -0.000 0.000 0.276 79 Q C -1.780 174.366 176.000 0.243 0.000 1.098 79 Q CA -2.038 53.828 55.803 0.104 0.000 0.827 79 Q CB 1.292 30.068 28.738 0.063 0.000 1.386 79 Q HN 0.192 nan 8.270 nan 0.000 0.443 80 P HA -0.213 nan 4.420 nan 0.000 0.216 80 P C 0.855 178.350 177.300 0.324 0.000 1.150 80 P CA 1.536 64.798 63.100 0.271 0.000 0.843 80 P CB 0.320 32.090 31.700 0.117 0.000 0.787 81 E N -0.844 119.486 120.200 0.215 0.000 2.516 81 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 81 E C 0.445 177.173 176.600 0.214 0.000 1.069 81 E CA 0.963 57.475 56.400 0.187 0.000 0.876 81 E CB -0.765 29.018 29.700 0.138 0.000 0.843 81 E HN 0.283 nan 8.360 nan 0.000 0.530 82 D N 0.129 120.656 120.400 0.212 0.000 2.354 82 D HA 0.092 4.732 4.640 -0.000 0.000 0.209 82 D C -0.269 176.081 176.300 0.083 0.000 1.015 82 D CA 0.082 54.176 54.000 0.157 0.000 0.867 82 D CB -0.117 40.636 40.800 -0.080 0.000 0.933 82 D HN 0.112 nan 8.370 nan 0.000 0.520 83 F N 0.688 120.748 119.950 0.183 0.000 2.427 83 F HA 0.497 5.024 4.527 -0.000 0.000 0.352 83 F C 1.492 177.371 175.800 0.132 0.000 1.100 83 F CA 0.357 58.459 58.000 0.169 0.000 1.191 83 F CB 1.448 40.510 39.000 0.103 0.000 1.128 83 F HN -0.062 nan 8.300 nan 0.000 0.533 84 G N 1.012 109.976 108.800 0.274 0.000 2.368 84 G HA2 0.264 4.224 3.960 -0.000 0.000 0.269 84 G HA3 0.264 4.224 3.960 -0.000 0.000 0.269 84 G C -1.580 173.370 174.900 0.084 0.000 1.291 84 G CA -0.960 44.214 45.100 0.123 0.000 0.903 84 G HN 0.551 nan 8.290 nan 0.000 0.483 85 S N -0.833 114.836 115.700 -0.051 0.000 2.608 85 S HA 0.802 5.272 4.470 -0.000 0.000 0.291 85 S C -1.509 172.916 174.600 -0.291 0.000 1.146 85 S CA -0.231 57.916 58.200 -0.088 0.000 1.043 85 S CB 1.274 64.406 63.200 -0.113 0.000 1.037 85 S HN 0.455 nan 8.310 nan 0.000 0.520 86 Y N 0.640 120.852 120.300 -0.145 0.000 2.391 86 Y HA 0.506 5.056 4.550 -0.000 0.000 0.341 86 Y C -0.991 174.869 175.900 -0.066 0.000 0.965 86 Y CA -0.718 57.411 58.100 0.049 0.000 1.067 86 Y CB 1.266 39.826 38.460 0.167 0.000 1.199 86 Y HN 0.587 nan 8.280 nan 0.000 0.450 87 Y N 1.859 122.472 120.300 0.522 0.000 2.409 87 Y HA 0.549 5.099 4.550 -0.000 0.000 0.343 87 Y C 0.075 176.177 175.900 0.337 0.000 0.973 87 Y CA -1.227 57.115 58.100 0.403 0.000 1.064 87 Y CB 1.477 40.144 38.460 0.345 0.000 1.207 87 Y HN 0.762 nan 8.280 nan 0.000 0.452 88 c N 1.958 120.624 118.600 0.109 0.000 2.358 88 c HA 0.802 5.372 4.570 -0.000 0.000 0.354 88 c C -0.621 173.431 174.090 -0.064 0.000 1.183 88 c CA -0.569 55.497 56.329 -0.437 0.000 2.150 88 c CB 1.392 43.236 42.510 -1.111 0.000 2.361 88 c HN 0.887 nan 8.230 nan 0.000 0.535 89 Q N 1.832 121.519 119.800 -0.187 0.000 2.280 89 Q HA 0.227 4.567 4.340 -0.000 0.000 0.259 89 Q C -1.003 174.881 176.000 -0.192 0.000 0.964 89 Q CA -0.167 55.497 55.803 -0.233 0.000 0.844 89 Q CB 1.367 29.881 28.738 -0.373 0.000 1.334 89 Q HN 1.113 nan 8.270 nan 0.000 0.423 90 H N 2.981 121.893 119.070 -0.264 0.000 2.690 90 H HA 0.119 4.675 4.556 -0.000 0.000 0.365 90 H C -0.750 174.535 175.328 -0.073 0.000 1.142 90 H CA 0.783 56.708 56.048 -0.206 0.000 1.417 90 H CB 0.596 30.279 29.762 -0.132 0.000 1.446 90 H HN 0.857 nan 8.280 nan 0.000 0.599 91 H N 1.100 119.993 119.070 -0.295 0.000 2.676 91 H HA 0.186 4.742 4.556 -0.000 0.000 0.238 91 H C -1.255 174.009 175.328 -0.106 0.000 1.276 91 H CA -0.870 54.985 56.048 -0.320 0.000 0.983 91 H CB -1.221 28.442 29.762 -0.164 0.000 2.000 91 H HN 0.613 nan 8.280 nan 0.000 0.584 92 Y N 2.285 122.498 120.300 -0.145 0.000 2.691 92 Y HA 0.426 4.976 4.550 -0.000 0.000 0.338 92 Y C 0.980 176.925 175.900 0.074 0.000 1.148 92 Y CA 0.207 58.362 58.100 0.091 0.000 1.430 92 Y CB -0.383 38.312 38.460 0.392 0.000 1.303 92 Y HN 0.857 nan 8.280 nan 0.000 0.499 93 G N 3.236 111.945 108.800 -0.151 0.000 2.641 93 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 93 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 93 G C -0.383 174.446 174.900 -0.119 0.000 1.315 93 G CA -0.114 44.871 45.100 -0.192 0.000 0.907 93 G HN 0.995 nan 8.290 nan 0.000 0.572 94 T N -0.597 113.906 114.554 -0.085 0.000 2.908 94 T HA 0.771 5.121 4.350 -0.000 0.000 0.290 94 T C -2.000 172.700 174.700 -0.001 0.000 1.034 94 T CA -0.427 61.651 62.100 -0.035 0.000 1.010 94 T CB 2.086 70.926 68.868 -0.046 0.000 1.068 94 T HN 0.955 nan 8.240 nan 0.000 0.481 95 P HA 0.389 nan 4.420 nan 0.000 0.278 95 P C -0.872 176.499 177.300 0.120 0.000 1.238 95 P CA -0.741 62.386 63.100 0.045 0.000 0.794 95 P CB 0.448 32.174 31.700 0.043 0.000 0.955 96 L N 2.308 123.538 121.223 0.011 0.000 2.380 96 L HA 0.340 4.680 4.340 -0.000 0.000 0.273 96 L C 1.182 178.070 176.870 0.029 0.000 1.138 96 L CA 0.485 55.272 54.840 -0.089 0.000 0.832 96 L CB 0.053 41.964 42.059 -0.246 0.000 1.124 96 L HN 0.672 nan 8.230 nan 0.000 0.454 97 T N -0.396 114.215 114.554 0.095 0.000 2.900 97 T HA 0.718 5.068 4.350 -0.000 0.000 0.295 97 T C -0.515 174.107 174.700 -0.130 0.000 1.044 97 T CA -0.662 61.459 62.100 0.035 0.000 0.995 97 T CB 1.243 70.154 68.868 0.073 0.000 1.072 97 T HN 0.075 nan 8.240 nan 0.000 0.473 98 F N 0.520 120.505 119.950 0.058 0.000 2.458 98 F HA 0.674 5.201 4.527 -0.000 0.000 0.330 98 F C 1.380 177.225 175.800 0.076 0.000 1.082 98 F CA -0.677 57.356 58.000 0.056 0.000 0.995 98 F CB 1.420 40.416 39.000 -0.006 0.000 1.170 98 F HN 1.001 nan 8.300 nan 0.000 0.478 99 G N 0.206 109.168 108.800 0.269 0.000 2.699 99 G HA2 0.347 4.307 3.960 -0.000 0.000 0.246 99 G HA3 0.347 4.307 3.960 -0.000 0.000 0.246 99 G C 0.611 175.705 174.900 0.324 0.000 1.219 99 G CA -0.077 45.157 45.100 0.223 0.000 0.866 99 G HN 0.905 nan 8.290 nan 0.000 0.572 100 A N -0.537 122.424 122.820 0.235 0.000 2.208 100 A HA 0.549 4.869 4.320 -0.000 0.000 0.209 100 A C 1.435 179.180 177.584 0.268 0.000 1.161 100 A CA 1.350 53.533 52.037 0.242 0.000 0.782 100 A CB -0.832 18.256 19.000 0.146 0.000 0.816 100 A HN 2.558 nan 8.150 nan 0.000 0.477 101 G N -2.412 106.488 108.800 0.167 0.000 2.629 101 G HA2 0.138 4.098 3.960 -0.000 0.000 0.686 101 G HA3 0.138 4.098 3.960 -0.000 0.000 0.686 101 G C -0.547 174.323 174.900 -0.049 0.000 1.232 101 G CA -0.372 44.612 45.100 -0.195 0.000 0.803 101 G HN 0.570 nan 8.290 nan 0.000 0.638 102 T N 1.368 115.894 114.554 -0.047 0.000 2.809 102 T HA 0.532 4.882 4.350 -0.000 0.000 0.284 102 T C 0.141 174.884 174.700 0.071 0.000 0.992 102 T CA -0.520 61.617 62.100 0.062 0.000 0.957 102 T CB 1.482 70.430 68.868 0.134 0.000 0.942 102 T HN 0.656 nan 8.240 nan 0.000 0.439 103 K N 3.234 123.678 120.400 0.073 0.000 2.262 103 K HA 0.468 4.788 4.320 -0.000 0.000 0.282 103 K C -0.902 175.794 176.600 0.160 0.000 1.066 103 K CA -0.756 55.596 56.287 0.109 0.000 0.901 103 K CB 0.427 32.980 32.500 0.089 0.000 1.089 103 K HN 0.266 nan 8.250 nan 0.000 0.476 104 L N 4.662 126.021 121.223 0.227 0.000 2.262 104 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 104 L C -0.975 176.146 176.870 0.418 0.000 1.035 104 L CA 0.232 55.221 54.840 0.248 0.000 0.820 104 L CB 0.942 43.100 42.059 0.165 0.000 1.204 104 L HN 0.665 nan 8.230 nan 0.000 0.424 105 E N 3.797 124.253 120.200 0.426 0.000 2.263 105 E HA 0.454 4.804 4.350 -0.000 0.000 0.264 105 E C -1.091 175.702 176.600 0.322 0.000 0.923 105 E CA -1.016 55.624 56.400 0.400 0.000 0.802 105 E CB 2.264 32.147 29.700 0.304 0.000 1.228 105 E HN 0.505 nan 8.360 nan 0.000 0.417 106 L N 2.003 123.169 121.223 -0.095 0.000 2.380 106 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 106 L C 0.262 177.089 176.870 -0.071 0.000 1.138 106 L CA 0.048 54.646 54.840 -0.404 0.000 0.832 106 L CB 0.543 42.196 42.059 -0.677 0.000 1.124 106 L HN 0.289 nan 8.230 nan 0.000 0.454 107 K N 3.952 124.314 120.400 -0.064 0.000 2.174 107 K HA 0.421 4.741 4.320 -0.000 0.000 0.275 107 K C -0.489 175.938 176.600 -0.288 0.000 1.015 107 K CA -0.402 55.855 56.287 -0.050 0.000 0.933 107 K CB 0.979 33.494 32.500 0.024 0.000 1.025 107 K HN 0.608 nan 8.250 nan 0.000 0.463 108 R N 0.706 120.839 120.500 -0.612 0.000 2.810 108 R HA 0.623 4.963 4.340 -0.000 0.000 0.266 108 R C -1.353 174.656 176.300 -0.485 0.000 1.061 108 R CA -1.077 54.692 56.100 -0.552 0.000 0.943 108 R CB 0.673 30.620 30.300 -0.588 0.000 1.237 108 R HN 0.462 nan 8.270 nan 0.000 0.459 109 A N 0.777 123.449 122.820 -0.245 0.000 2.332 109 A HA 0.293 4.613 4.320 -0.000 0.000 0.258 109 A C -0.676 176.937 177.584 0.049 0.000 1.087 109 A CA -0.404 51.596 52.037 -0.061 0.000 0.802 109 A CB -0.020 18.970 19.000 -0.017 0.000 1.042 109 A HN 0.675 nan 8.150 nan 0.000 0.489 110 D N 0.339 120.863 120.400 0.206 0.000 2.443 110 D HA 0.437 5.077 4.640 -0.000 0.000 0.239 110 D C 0.046 176.510 176.300 0.272 0.000 1.136 110 D CA 1.442 55.648 54.000 0.344 0.000 0.879 110 D CB 0.855 41.806 40.800 0.252 0.000 1.195 110 D HN 0.749 nan 8.370 nan 0.000 0.443 111 A N 1.062 124.102 122.820 0.366 0.000 2.408 111 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 111 A C -0.391 177.354 177.584 0.268 0.000 1.040 111 A CA -0.703 51.489 52.037 0.259 0.000 0.707 111 A CB 1.384 20.506 19.000 0.205 0.000 1.235 111 A HN 0.555 nan 8.150 nan 0.000 0.418 112 A N 3.761 126.683 122.820 0.170 0.000 2.407 112 A HA 0.715 5.035 4.320 -0.000 0.000 0.248 112 A C -2.210 175.394 177.584 0.033 0.000 1.082 112 A CA -1.192 50.883 52.037 0.063 0.000 0.785 112 A CB -0.369 18.674 19.000 0.072 0.000 1.020 112 A HN 0.601 nan 8.150 nan 0.000 0.489 113 P HA 0.195 nan 4.420 nan 0.000 0.275 113 P C -0.497 176.826 177.300 0.039 0.000 1.228 113 P CA 0.020 63.142 63.100 0.037 0.000 0.786 113 P CB 0.516 32.126 31.700 -0.151 0.000 0.927 114 T N 1.860 116.466 114.554 0.085 0.000 2.727 114 T HA 0.286 4.636 4.350 -0.000 0.000 0.298 114 T C 0.153 174.901 174.700 0.080 0.000 0.942 114 T CA -0.258 61.882 62.100 0.068 0.000 0.997 114 T CB 0.034 68.946 68.868 0.074 0.000 0.917 114 T HN 0.084 nan 8.240 nan 0.000 0.487 115 V N 3.720 123.659 119.914 0.042 0.000 2.398 115 V HA 0.531 4.651 4.120 -0.000 0.000 0.286 115 V C 0.155 176.268 176.094 0.032 0.000 1.026 115 V CA -0.682 61.638 62.300 0.033 0.000 0.868 115 V CB 1.653 33.455 31.823 -0.035 0.000 0.982 115 V HN 0.886 nan 8.190 nan 0.000 0.443 116 S N 5.026 120.773 115.700 0.078 0.000 2.521 116 S HA 0.708 5.178 4.470 -0.000 0.000 0.295 116 S C -0.591 173.923 174.600 -0.144 0.000 1.098 116 S CA -0.419 57.760 58.200 -0.035 0.000 0.999 116 S CB 1.905 65.190 63.200 0.142 0.000 1.034 116 S HN 0.679 nan 8.310 nan 0.000 0.483 117 I N 2.599 122.961 120.570 -0.347 0.000 2.530 117 I HA 0.649 4.819 4.170 -0.000 0.000 0.297 117 I C -1.883 173.873 176.117 -0.601 0.000 1.011 117 I CA -1.110 60.063 61.300 -0.212 0.000 1.107 117 I CB 1.063 39.103 38.000 0.065 0.000 1.285 117 I HN 0.569 nan 8.210 nan 0.000 0.436 118 F N 6.797 126.736 119.950 -0.018 0.000 2.579 118 F HA 0.496 5.023 4.527 -0.000 0.000 0.325 118 F C -2.330 173.318 175.800 -0.253 0.000 1.162 118 F CA -2.055 55.854 58.000 -0.151 0.000 0.946 118 F CB 1.335 40.254 39.000 -0.135 0.000 1.211 118 F HN 0.240 nan 8.300 nan 0.000 0.447 119 P HA 0.170 nan 4.420 nan 0.000 0.272 119 P C -2.546 174.586 177.300 -0.279 0.000 1.240 119 P CA -1.143 61.619 63.100 -0.564 0.000 0.791 119 P CB -0.048 31.143 31.700 -0.847 0.000 0.978 120 P HA -0.012 nan 4.420 nan 0.000 0.265 120 P C -0.166 177.011 177.300 -0.205 0.000 1.187 120 P CA 0.296 63.199 63.100 -0.328 0.000 0.766 120 P CB -0.072 31.304 31.700 -0.541 0.000 0.820 121 S N 1.015 116.628 115.700 -0.144 0.000 2.560 121 S HA 0.026 4.496 4.470 -0.000 0.000 0.284 121 S C 1.537 176.087 174.600 -0.082 0.000 1.327 121 S CA 0.110 58.254 58.200 -0.093 0.000 1.055 121 S CB 0.167 63.322 63.200 -0.076 0.000 0.868 121 S HN 0.543 nan 8.310 nan 0.000 0.506 122 S N 1.709 117.379 115.700 -0.050 0.000 2.402 122 S HA -0.238 4.232 4.470 -0.000 0.000 0.233 122 S C 1.341 175.923 174.600 -0.030 0.000 1.030 122 S CA 1.289 59.472 58.200 -0.028 0.000 1.003 122 S CB -0.781 62.413 63.200 -0.011 0.000 0.813 122 S HN 0.855 nan 8.310 nan 0.000 0.477 123 E N 1.263 121.441 120.200 -0.037 0.000 2.051 123 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 123 E C 2.367 178.942 176.600 -0.042 0.000 0.991 123 E CA 1.298 57.677 56.400 -0.034 0.000 0.799 123 E CB -0.355 29.325 29.700 -0.034 0.000 0.748 123 E HN 0.751 nan 8.360 nan 0.000 0.449 124 Q N 1.083 120.846 119.800 -0.061 0.000 2.124 124 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 124 Q C 2.323 178.284 176.000 -0.065 0.000 0.977 124 Q CA 0.930 56.690 55.803 -0.071 0.000 0.850 124 Q CB -0.054 28.624 28.738 -0.101 0.000 0.901 124 Q HN 0.289 nan 8.270 nan 0.000 0.429 125 L N 0.627 121.809 121.223 -0.067 0.000 2.127 125 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 125 L C 2.657 179.518 176.870 -0.016 0.000 1.089 125 L CA 1.671 56.486 54.840 -0.041 0.000 0.757 125 L CB -0.859 41.190 42.059 -0.018 0.000 0.899 125 L HN 0.450 nan 8.230 nan 0.000 0.434 126 T N -3.792 110.752 114.554 -0.017 0.000 2.881 126 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 126 T C 1.892 176.585 174.700 -0.011 0.000 1.068 126 T CA 1.196 63.290 62.100 -0.009 0.000 1.131 126 T CB -0.431 68.431 68.868 -0.010 0.000 0.871 126 T HN 0.445 nan 8.240 nan 0.000 0.479 127 S N 0.452 116.140 115.700 -0.019 0.000 2.562 127 S HA 0.411 4.881 4.470 -0.000 0.000 0.221 127 S C 1.948 176.538 174.600 -0.016 0.000 0.975 127 S CA 0.532 58.721 58.200 -0.019 0.000 0.918 127 S CB -0.654 62.530 63.200 -0.027 0.000 0.772 127 S HN 1.243 nan 8.310 nan 0.000 0.531 128 G N -0.249 108.543 108.800 -0.013 0.000 2.194 128 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.236 128 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.236 128 G C 0.331 175.222 174.900 -0.014 0.000 0.987 128 G CA -0.216 44.880 45.100 -0.006 0.000 0.635 128 G HN 1.150 nan 8.290 nan 0.000 0.520 129 G N -0.589 108.189 108.800 -0.036 0.000 2.441 129 G HA2 0.851 4.811 3.960 -0.000 0.000 0.334 129 G HA3 0.851 4.811 3.960 -0.000 0.000 0.334 129 G C -0.382 174.455 174.900 -0.105 0.000 1.161 129 G CA 0.021 45.086 45.100 -0.059 0.000 0.935 129 G HN 1.635 nan 8.290 nan 0.000 0.488 130 A N 0.743 123.473 122.820 -0.150 0.000 2.499 130 A HA 0.697 5.017 4.320 -0.000 0.000 0.280 130 A C -0.314 177.089 177.584 -0.301 0.000 1.135 130 A CA -0.482 51.379 52.037 -0.293 0.000 0.744 130 A CB 1.194 19.965 19.000 -0.381 0.000 1.213 130 A HN 0.714 nan 8.150 nan 0.000 0.434 131 S N 1.036 116.562 115.700 -0.290 0.000 2.451 131 S HA 0.602 5.072 4.470 -0.000 0.000 0.301 131 S C -0.153 174.274 174.600 -0.289 0.000 1.116 131 S CA -0.536 57.507 58.200 -0.263 0.000 1.093 131 S CB 1.505 64.591 63.200 -0.189 0.000 1.017 131 S HN 0.654 nan 8.310 nan 0.000 0.482 132 V N 3.687 123.407 119.914 -0.323 0.000 2.398 132 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 132 V C -0.179 175.850 176.094 -0.109 0.000 1.026 132 V CA -0.684 61.492 62.300 -0.206 0.000 0.868 132 V CB 1.354 33.048 31.823 -0.215 0.000 0.982 132 V HN 0.659 nan 8.190 nan 0.000 0.443 133 V N 3.607 123.571 119.914 0.083 0.000 2.513 133 V HA 0.470 4.590 4.120 -0.000 0.000 0.299 133 V C -0.253 175.977 176.094 0.225 0.000 1.035 133 V CA -0.457 61.880 62.300 0.062 0.000 0.889 133 V CB 1.867 33.558 31.823 -0.221 0.000 0.988 133 V HN 1.010 nan 8.190 nan 0.000 0.440 134 c N 5.979 124.655 118.600 0.127 0.000 2.346 134 c HA 0.702 5.272 4.570 -0.000 0.000 0.326 134 c C -0.775 173.247 174.090 -0.112 0.000 1.224 134 c CA -0.718 55.625 56.329 0.024 0.000 1.408 134 c CB -0.232 42.250 42.510 -0.047 0.000 2.089 134 c HN 0.668 nan 8.230 nan 0.000 0.456 135 F N 5.761 125.830 119.950 0.199 0.000 2.408 135 F HA 0.639 5.166 4.527 -0.000 0.000 0.344 135 F C 0.050 175.893 175.800 0.072 0.000 1.112 135 F CA -0.917 57.161 58.000 0.130 0.000 1.096 135 F CB 1.146 40.251 39.000 0.176 0.000 1.129 135 F HN 0.277 nan 8.300 nan 0.000 0.486 136 L N 4.220 125.601 121.223 0.264 0.000 2.366 136 L HA 0.365 4.705 4.340 -0.000 0.000 0.266 136 L C -0.491 176.589 176.870 0.349 0.000 1.010 136 L CA -0.089 54.857 54.840 0.177 0.000 0.879 136 L CB 0.569 42.619 42.059 -0.014 0.000 1.228 136 L HN 0.528 nan 8.230 nan 0.000 0.439 137 N N 2.172 121.035 118.700 0.273 0.000 2.405 137 N HA 0.380 5.120 4.740 -0.000 0.000 0.299 137 N C -0.546 175.081 175.510 0.196 0.000 1.075 137 N CA -0.897 52.276 53.050 0.204 0.000 0.884 137 N CB 0.859 39.402 38.487 0.094 0.000 1.194 137 N HN 0.475 nan 8.380 nan 0.000 0.491 138 N N 0.710 119.451 118.700 0.068 0.000 2.708 138 N HA -0.197 4.543 4.740 -0.000 0.000 0.255 138 N C -1.474 174.098 175.510 0.104 0.000 1.046 138 N CA 0.679 53.734 53.050 0.008 0.000 0.715 138 N CB -1.373 37.122 38.487 0.013 0.000 0.895 138 N HN 0.416 nan 8.380 nan 0.000 0.545 139 F N -1.861 118.146 119.950 0.094 0.000 2.557 139 F HA 0.853 5.380 4.527 -0.000 0.000 0.336 139 F C -0.238 175.755 175.800 0.321 0.000 1.058 139 F CA -1.425 56.628 58.000 0.089 0.000 0.988 139 F CB 1.318 40.221 39.000 -0.161 0.000 1.275 139 F HN 0.034 nan 8.300 nan 0.000 0.488 140 Y N 1.794 122.363 120.300 0.449 0.000 2.480 140 Y HA 0.486 5.036 4.550 -0.000 0.000 0.329 140 Y C -2.954 173.260 175.900 0.523 0.000 1.127 140 Y CA -2.195 56.171 58.100 0.443 0.000 1.037 140 Y CB 2.412 41.021 38.460 0.248 0.000 1.320 140 Y HN 0.517 nan 8.280 nan 0.000 0.446 141 P HA 0.142 nan 4.420 nan 0.000 0.279 141 P C -0.119 177.169 177.300 -0.019 0.000 1.282 141 P CA -0.197 62.542 63.100 -0.602 0.000 0.788 141 P CB 1.255 32.639 31.700 -0.526 0.000 1.139 142 K N -0.581 119.592 120.400 -0.378 0.000 2.283 142 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 142 K C 0.244 176.905 176.600 0.101 0.000 1.048 142 K CA 0.696 56.753 56.287 -0.383 0.000 0.948 142 K CB -0.429 31.384 32.500 -1.145 0.000 0.742 142 K HN 0.388 nan 8.250 nan 0.000 0.458 143 D N 1.049 121.453 120.400 0.007 0.000 2.401 143 D HA 0.137 4.777 4.640 -0.000 0.000 0.254 143 D C -0.836 175.569 176.300 0.175 0.000 1.192 143 D CA 0.341 54.360 54.000 0.032 0.000 0.885 143 D CB 0.314 41.075 40.800 -0.066 0.000 1.147 143 D HN 0.183 nan 8.370 nan 0.000 0.478 144 I N 2.916 123.614 120.570 0.213 0.000 2.918 144 I HA 0.330 4.500 4.170 -0.000 0.000 0.301 144 I C -1.660 174.549 176.117 0.153 0.000 1.312 144 I CA -0.974 60.421 61.300 0.159 0.000 1.007 144 I CB 1.996 39.969 38.000 -0.044 0.000 1.281 144 I HN 0.355 nan 8.210 nan 0.000 0.440 145 N N 4.513 123.251 118.700 0.063 0.000 2.354 145 N HA 0.652 5.392 4.740 -0.000 0.000 0.287 145 N C -1.918 173.583 175.510 -0.015 0.000 1.016 145 N CA -0.420 52.663 53.050 0.055 0.000 0.871 145 N CB 1.891 40.396 38.487 0.031 0.000 1.299 145 N HN 0.272 nan 8.380 nan 0.000 0.482 146 V N 2.982 122.886 119.914 -0.016 0.000 2.513 146 V HA 0.507 4.627 4.120 -0.000 0.000 0.299 146 V C -0.198 175.840 176.094 -0.093 0.000 1.035 146 V CA -0.659 61.570 62.300 -0.118 0.000 0.889 146 V CB 1.568 33.289 31.823 -0.169 0.000 0.988 146 V HN 0.629 nan 8.190 nan 0.000 0.440 147 K N 3.013 123.308 120.400 -0.176 0.000 2.378 147 K HA 0.469 4.789 4.320 -0.000 0.000 0.252 147 K C -1.720 174.756 176.600 -0.207 0.000 0.931 147 K CA -0.508 55.724 56.287 -0.092 0.000 0.794 147 K CB 2.382 34.852 32.500 -0.050 0.000 1.181 147 K HN 0.606 nan 8.250 nan 0.000 0.425 148 W N 2.511 123.807 121.300 -0.006 0.000 2.469 148 W HA 0.388 5.048 4.660 -0.000 0.000 0.320 148 W C 0.011 176.513 176.519 -0.028 0.000 1.086 148 W CA -0.489 56.854 57.345 -0.004 0.000 1.211 148 W CB 1.266 30.737 29.460 0.018 0.000 1.298 148 W HN 0.124 nan 8.180 nan 0.000 0.525 149 K N 4.138 124.666 120.400 0.213 0.000 2.427 149 K HA 0.576 4.896 4.320 -0.000 0.000 0.252 149 K C -1.141 175.440 176.600 -0.032 0.000 0.931 149 K CA -0.940 55.378 56.287 0.053 0.000 0.793 149 K CB 2.443 34.934 32.500 -0.016 0.000 1.211 149 K HN 0.373 nan 8.250 nan 0.000 0.426 150 I N 2.412 122.886 120.570 -0.160 0.000 2.389 150 I HA 0.098 4.268 4.170 -0.000 0.000 0.288 150 I C -0.475 175.426 176.117 -0.360 0.000 0.999 150 I CA -0.586 60.467 61.300 -0.411 0.000 1.129 150 I CB 1.535 39.235 38.000 -0.500 0.000 1.288 150 I HN 0.633 nan 8.210 nan 0.000 0.444 151 D N 5.647 125.840 120.400 -0.345 0.000 2.702 151 D HA -0.221 4.419 4.640 -0.000 0.000 0.233 151 D C 1.215 177.435 176.300 -0.134 0.000 1.164 151 D CA 1.683 55.567 54.000 -0.194 0.000 0.638 151 D CB -0.804 39.931 40.800 -0.108 0.000 1.041 151 D HN 1.152 nan 8.370 nan 0.000 0.422 152 G N -1.546 107.177 108.800 -0.128 0.000 2.284 152 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.247 152 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.247 152 G C 0.487 175.345 174.900 -0.070 0.000 1.012 152 G CA 0.430 45.480 45.100 -0.084 0.000 0.618 152 G HN 0.565 nan 8.290 nan 0.000 0.521 153 S N 1.062 116.710 115.700 -0.087 0.000 2.513 153 S HA 0.464 4.934 4.470 -0.000 0.000 0.276 153 S C 0.206 174.776 174.600 -0.049 0.000 1.254 153 S CA -0.317 57.843 58.200 -0.066 0.000 1.053 153 S CB 1.761 64.914 63.200 -0.080 0.000 0.958 153 S HN 0.522 nan 8.310 nan 0.000 0.491 154 E N 1.817 122.007 120.200 -0.016 0.000 2.384 154 E HA 0.091 4.441 4.350 -0.000 0.000 0.266 154 E C -0.076 176.537 176.600 0.023 0.000 1.012 154 E CA -0.350 56.062 56.400 0.019 0.000 0.901 154 E CB 0.483 30.198 29.700 0.026 0.000 0.967 154 E HN 0.302 nan 8.360 nan 0.000 0.435 155 R N 2.899 123.438 120.500 0.064 0.000 2.343 155 R HA 0.118 4.458 4.340 -0.000 0.000 0.320 155 R C 0.242 176.592 176.300 0.084 0.000 0.956 155 R CA -0.004 56.126 56.100 0.050 0.000 0.836 155 R CB 0.862 31.181 30.300 0.031 0.000 1.151 155 R HN 0.622 nan 8.270 nan 0.000 0.450 156 Q N 1.940 121.773 119.800 0.055 0.000 2.402 156 Q HA 0.166 4.506 4.340 -0.000 0.000 0.231 156 Q C -0.328 175.698 176.000 0.045 0.000 0.888 156 Q CA 0.065 55.908 55.803 0.066 0.000 0.938 156 Q CB 0.252 29.024 28.738 0.057 0.000 1.086 156 Q HN 0.537 nan 8.270 nan 0.000 0.543 157 N N 1.170 119.883 118.700 0.022 0.000 2.492 157 N HA 0.268 5.008 4.740 -0.000 0.000 0.260 157 N C 0.519 176.020 175.510 -0.016 0.000 1.215 157 N CA 0.905 53.960 53.050 0.008 0.000 0.923 157 N CB 0.603 39.093 38.487 0.004 0.000 1.092 157 N HN 0.344 nan 8.380 nan 0.000 0.448 158 G N 0.008 108.798 108.800 -0.016 0.000 2.198 158 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 158 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 158 G C -0.328 174.528 174.900 -0.073 0.000 1.025 158 G CA -0.095 44.979 45.100 -0.043 0.000 0.769 158 G HN 0.425 nan 8.290 nan 0.000 0.507 159 V N 1.248 121.145 119.914 -0.029 0.000 2.407 159 V HA 0.582 4.702 4.120 -0.000 0.000 0.278 159 V C 0.708 176.824 176.094 0.037 0.000 1.037 159 V CA -0.509 61.787 62.300 -0.008 0.000 0.900 159 V CB 1.623 33.506 31.823 0.100 0.000 0.983 159 V HN 0.308 nan 8.190 nan 0.000 0.459 160 L N 5.552 126.792 121.223 0.028 0.000 2.305 160 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 160 L C -0.260 176.643 176.870 0.055 0.000 1.013 160 L CA -0.273 54.594 54.840 0.045 0.000 0.819 160 L CB 1.485 43.556 42.059 0.019 0.000 1.227 160 L HN 0.657 nan 8.230 nan 0.000 0.417 161 N N 1.529 120.269 118.700 0.067 0.000 2.321 161 N HA 0.561 5.301 4.740 -0.000 0.000 0.299 161 N C -1.171 174.348 175.510 0.015 0.000 1.048 161 N CA -0.370 52.662 53.050 -0.031 0.000 0.836 161 N CB 2.322 40.794 38.487 -0.024 0.000 1.269 161 N HN 0.403 nan 8.380 nan 0.000 0.486 162 S N 1.492 117.117 115.700 -0.124 0.000 2.546 162 S HA 0.458 4.928 4.470 -0.000 0.000 0.272 162 S C -1.900 172.700 174.600 0.000 0.000 1.140 162 S CA -0.654 57.600 58.200 0.089 0.000 0.920 162 S CB 0.842 64.102 63.200 0.100 0.000 1.083 162 S HN 0.486 nan 8.310 nan 0.000 0.476 163 W N 3.520 124.901 121.300 0.135 0.000 2.632 163 W HA 0.341 5.001 4.660 -0.000 0.000 0.328 163 W C 0.503 177.099 176.519 0.129 0.000 1.044 163 W CA -0.701 56.735 57.345 0.153 0.000 1.225 163 W CB 1.897 31.442 29.460 0.141 0.000 1.396 163 W HN 0.803 nan 8.180 nan 0.000 0.499 164 T N -0.786 113.955 114.554 0.312 0.000 2.828 164 T HA 0.115 4.465 4.350 -0.000 0.000 0.290 164 T C 0.179 175.035 174.700 0.260 0.000 1.019 164 T CA -0.651 61.575 62.100 0.210 0.000 1.031 164 T CB 1.229 70.159 68.868 0.103 0.000 1.001 164 T HN 0.212 nan 8.240 nan 0.000 0.531 165 D N 0.702 121.204 120.400 0.171 0.000 2.361 165 D HA 0.062 4.702 4.640 -0.000 0.000 0.239 165 D C 0.462 176.780 176.300 0.031 0.000 1.200 165 D CA -0.215 53.880 54.000 0.159 0.000 0.915 165 D CB 0.391 41.251 40.800 0.101 0.000 1.170 165 D HN 0.692 nan 8.370 nan 0.000 0.444 166 Q N 0.928 120.682 119.800 -0.076 0.000 2.269 166 Q HA -0.095 4.245 4.340 -0.000 0.000 0.300 166 Q C -0.191 175.658 176.000 -0.251 0.000 1.070 166 Q CA 0.225 55.755 55.803 -0.456 0.000 0.957 166 Q CB 0.468 28.988 28.738 -0.364 0.000 1.131 166 Q HN 0.282 nan 8.270 nan 0.000 0.377 167 D N 2.029 122.254 120.400 -0.291 0.000 2.417 167 D HA -0.039 4.601 4.640 -0.000 0.000 0.250 167 D C 0.463 176.667 176.300 -0.161 0.000 1.166 167 D CA 0.295 54.187 54.000 -0.179 0.000 0.881 167 D CB 0.979 41.674 40.800 -0.175 0.000 1.164 167 D HN 0.681 nan 8.370 nan 0.000 0.467 168 S N 3.381 119.018 115.700 -0.105 0.000 2.522 168 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 168 S C 1.408 175.954 174.600 -0.091 0.000 0.986 168 S CA 0.434 58.580 58.200 -0.089 0.000 0.929 168 S CB 0.209 63.385 63.200 -0.041 0.000 0.769 168 S HN 0.479 nan 8.310 nan 0.000 0.529 169 K N 1.298 121.645 120.400 -0.088 0.000 2.166 169 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 169 K C 1.003 177.548 176.600 -0.092 0.000 1.052 169 K CA 1.274 57.515 56.287 -0.076 0.000 0.969 169 K CB 0.029 32.494 32.500 -0.059 0.000 0.761 169 K HN 0.560 nan 8.250 nan 0.000 0.459 170 D N -1.825 118.506 120.400 -0.114 0.000 2.520 170 D HA 0.074 4.714 4.640 -0.000 0.000 0.223 170 D C -0.191 176.012 176.300 -0.162 0.000 1.186 170 D CA -0.100 53.828 54.000 -0.120 0.000 0.821 170 D CB 0.573 41.319 40.800 -0.090 0.000 1.072 170 D HN -0.122 nan 8.370 nan 0.000 0.518 171 S N -0.825 114.754 115.700 -0.201 0.000 3.382 171 S HA -0.174 4.296 4.470 -0.000 0.000 0.293 171 S C 0.599 175.057 174.600 -0.238 0.000 1.262 171 S CA 1.163 59.214 58.200 -0.248 0.000 0.969 171 S CB -2.574 60.460 63.200 -0.276 0.000 1.136 171 S HN 0.879 nan 8.310 nan 0.000 0.635 172 T N -1.351 113.055 114.554 -0.248 0.000 2.923 172 T HA 0.767 5.117 4.350 -0.000 0.000 0.281 172 T C -0.354 174.025 174.700 -0.536 0.000 0.995 172 T CA -0.616 61.361 62.100 -0.205 0.000 0.985 172 T CB 1.082 69.886 68.868 -0.105 0.000 1.114 172 T HN 0.171 nan 8.240 nan 0.000 0.548 173 Y N -0.805 119.287 120.300 -0.346 0.000 2.562 173 Y HA 0.664 5.214 4.550 -0.000 0.000 0.343 173 Y C 0.434 175.903 175.900 -0.718 0.000 1.025 173 Y CA -0.849 56.970 58.100 -0.468 0.000 1.082 173 Y CB 2.663 40.827 38.460 -0.493 0.000 1.264 173 Y HN 0.770 nan 8.280 nan 0.000 0.478 174 S N 2.459 118.073 115.700 -0.144 0.000 2.599 174 S HA 0.727 5.197 4.470 -0.000 0.000 0.287 174 S C -1.302 173.407 174.600 0.182 0.000 1.105 174 S CA -0.922 57.292 58.200 0.024 0.000 0.899 174 S CB 1.931 65.146 63.200 0.024 0.000 1.100 174 S HN 0.654 nan 8.310 nan 0.000 0.482 175 M N 1.789 121.530 119.600 0.235 0.000 2.446 175 M HA 0.639 5.119 4.480 -0.000 0.000 0.294 175 M C -1.505 174.819 176.300 0.040 0.000 1.158 175 M CA -0.302 54.952 55.300 -0.076 0.000 0.899 175 M CB 2.072 34.465 32.600 -0.344 0.000 1.687 175 M HN 0.576 nan 8.290 nan 0.000 0.455 176 S N 2.269 117.962 115.700 -0.011 0.000 2.478 176 S HA 0.671 5.141 4.470 -0.000 0.000 0.312 176 S C -1.359 173.226 174.600 -0.026 0.000 1.094 176 S CA -0.456 57.821 58.200 0.127 0.000 1.081 176 S CB 1.604 64.963 63.200 0.266 0.000 1.007 176 S HN 0.745 nan 8.310 nan 0.000 0.475 177 S N 3.297 119.011 115.700 0.024 0.000 2.519 177 S HA 0.668 5.138 4.470 -0.000 0.000 0.309 177 S C -0.988 173.766 174.600 0.257 0.000 1.100 177 S CA -0.388 57.893 58.200 0.136 0.000 1.059 177 S CB 1.152 64.468 63.200 0.194 0.000 1.008 177 S HN 0.725 nan 8.310 nan 0.000 0.478 178 T N 5.177 119.810 114.554 0.131 0.000 2.791 178 T HA 0.405 4.755 4.350 -0.000 0.000 0.288 178 T C -0.850 173.717 174.700 -0.222 0.000 0.999 178 T CA -0.383 61.700 62.100 -0.029 0.000 0.952 178 T CB 0.945 69.774 68.868 -0.065 0.000 0.938 178 T HN 0.552 nan 8.240 nan 0.000 0.444 179 L N 4.507 125.353 121.223 -0.629 0.000 2.255 179 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 179 L C -0.103 176.496 176.870 -0.452 0.000 1.046 179 L CA 0.226 54.587 54.840 -0.798 0.000 0.816 179 L CB 0.587 41.677 42.059 -1.615 0.000 1.197 179 L HN 0.521 nan 8.230 nan 0.000 0.427 180 T N 6.737 121.127 114.554 -0.273 0.000 2.767 180 T HA 0.615 4.965 4.350 -0.000 0.000 0.288 180 T C -0.145 174.478 174.700 -0.128 0.000 0.963 180 T CA -0.223 61.768 62.100 -0.181 0.000 1.019 180 T CB 0.584 69.379 68.868 -0.122 0.000 0.923 180 T HN 0.460 nan 8.240 nan 0.000 0.468 181 L N 2.170 123.330 121.223 -0.106 0.000 2.309 181 L HA 0.621 4.961 4.340 -0.000 0.000 0.261 181 L C 0.912 177.772 176.870 -0.016 0.000 1.021 181 L CA -1.346 53.477 54.840 -0.027 0.000 0.823 181 L CB 1.997 44.081 42.059 0.041 0.000 1.366 181 L HN 0.623 nan 8.230 nan 0.000 0.423 182 T N -2.993 111.575 114.554 0.024 0.000 2.899 182 T HA 0.107 4.457 4.350 -0.000 0.000 0.295 182 T C 0.890 175.631 174.700 0.069 0.000 1.033 182 T CA -0.516 61.601 62.100 0.029 0.000 1.084 182 T CB 1.388 70.277 68.868 0.035 0.000 0.979 182 T HN 0.707 nan 8.240 nan 0.000 0.532 183 K N 1.093 121.524 120.400 0.053 0.000 2.044 183 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 183 K C 1.587 178.274 176.600 0.145 0.000 1.049 183 K CA 2.442 58.788 56.287 0.099 0.000 0.927 183 K CB -0.625 31.908 32.500 0.055 0.000 0.713 183 K HN 0.886 nan 8.250 nan 0.000 0.443 184 D N -0.098 120.357 120.400 0.091 0.000 2.219 184 D HA -0.178 4.462 4.640 -0.000 0.000 0.205 184 D C 1.785 178.137 176.300 0.086 0.000 0.970 184 D CA 1.073 55.118 54.000 0.074 0.000 0.851 184 D CB -0.293 40.532 40.800 0.042 0.000 0.943 184 D HN 0.362 nan 8.370 nan 0.000 0.488 185 E N -0.233 120.039 120.200 0.121 0.000 2.072 185 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 185 E C 1.941 178.701 176.600 0.266 0.000 0.985 185 E CA 0.761 57.261 56.400 0.166 0.000 0.801 185 E CB -0.783 29.015 29.700 0.163 0.000 0.750 185 E HN 0.379 nan 8.360 nan 0.000 0.452 186 Y N 1.512 121.902 120.300 0.149 0.000 2.207 186 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 186 Y C 1.648 177.669 175.900 0.201 0.000 1.156 186 Y CA 2.075 60.288 58.100 0.189 0.000 1.182 186 Y CB 0.025 38.503 38.460 0.030 0.000 0.979 186 Y HN 0.080 nan 8.280 nan 0.000 0.521 187 E N 0.186 120.409 120.200 0.039 0.000 2.478 187 E HA -0.085 4.265 4.350 -0.000 0.000 0.198 187 E C 1.866 178.403 176.600 -0.105 0.000 1.046 187 E CA 0.559 56.915 56.400 -0.073 0.000 0.870 187 E CB -0.174 29.533 29.700 0.012 0.000 0.818 187 E HN 0.592 nan 8.360 nan 0.000 0.527 188 R N -0.011 120.412 120.500 -0.129 0.000 2.299 188 R HA 0.058 4.398 4.340 -0.000 0.000 0.197 188 R C 0.473 176.412 176.300 -0.602 0.000 0.971 188 R CA 0.478 56.375 56.100 -0.338 0.000 1.030 188 R CB 0.287 30.327 30.300 -0.432 0.000 0.932 188 R HN 0.160 nan 8.270 nan 0.000 0.477 189 H N -1.820 117.211 119.070 -0.065 0.000 2.865 189 H HA 0.173 4.729 4.556 -0.000 0.000 0.372 189 H C 0.021 175.266 175.328 -0.137 0.000 1.173 189 H CA -0.753 55.213 56.048 -0.137 0.000 1.147 189 H CB 2.005 31.622 29.762 -0.241 0.000 1.805 189 H HN -0.166 nan 8.280 nan 0.000 0.553 190 N N -0.029 118.635 118.700 -0.061 0.000 2.571 190 N HA -0.054 4.686 4.740 -0.000 0.000 0.195 190 N C 0.098 175.545 175.510 -0.106 0.000 1.040 190 N CA 0.426 53.451 53.050 -0.041 0.000 0.890 190 N CB 0.624 39.090 38.487 -0.034 0.000 1.233 190 N HN 0.333 nan 8.380 nan 0.000 0.435 191 S N 0.005 115.539 115.700 -0.276 0.000 2.438 191 S HA 0.413 4.883 4.470 -0.000 0.000 0.293 191 S C -1.488 172.757 174.600 -0.592 0.000 1.141 191 S CA -0.409 57.607 58.200 -0.307 0.000 1.080 191 S CB -0.119 62.967 63.200 -0.190 0.000 0.978 191 S HN 0.178 nan 8.310 nan 0.000 0.479 192 Y N 2.376 122.405 120.300 -0.451 0.000 2.364 192 Y HA 0.477 5.027 4.550 -0.000 0.000 0.340 192 Y C 0.597 176.344 175.900 -0.255 0.000 0.975 192 Y CA -0.586 57.286 58.100 -0.380 0.000 1.089 192 Y CB 2.341 40.414 38.460 -0.644 0.000 1.192 192 Y HN 0.447 nan 8.280 nan 0.000 0.454 193 T N 2.490 117.089 114.554 0.075 0.000 2.916 193 T HA 0.310 4.660 4.350 -0.000 0.000 0.298 193 T C -1.455 173.193 174.700 -0.087 0.000 1.031 193 T CA -0.608 61.492 62.100 0.000 0.000 0.993 193 T CB 1.125 69.955 68.868 -0.063 0.000 1.045 193 T HN 0.756 nan 8.240 nan 0.000 0.454 194 c N 3.693 122.099 118.600 -0.324 0.000 2.303 194 c HA 0.756 5.326 4.570 -0.000 0.000 0.326 194 c C -0.206 173.630 174.090 -0.423 0.000 1.285 194 c CA -0.375 55.501 56.329 -0.756 0.000 1.675 194 c CB -0.411 41.535 42.510 -0.940 0.000 2.289 194 c HN 1.031 nan 8.230 nan 0.000 0.512 195 E N 4.167 124.132 120.200 -0.393 0.000 2.216 195 E HA 0.637 4.987 4.350 -0.000 0.000 0.260 195 E C -0.928 175.547 176.600 -0.209 0.000 0.880 195 E CA -0.321 55.941 56.400 -0.229 0.000 0.765 195 E CB 1.608 31.212 29.700 -0.159 0.000 1.174 195 E HN 0.941 nan 8.360 nan 0.000 0.417 196 A N 3.745 126.462 122.820 -0.171 0.000 2.258 196 A HA 0.485 4.805 4.320 -0.000 0.000 0.316 196 A C -0.397 177.134 177.584 -0.088 0.000 1.279 196 A CA -0.520 51.425 52.037 -0.154 0.000 0.876 196 A CB 1.292 20.175 19.000 -0.196 0.000 1.170 196 A HN 0.543 nan 8.150 nan 0.000 0.520 197 T N 3.444 117.964 114.554 -0.056 0.000 2.767 197 T HA 0.503 4.853 4.350 -0.000 0.000 0.284 197 T C -0.490 174.234 174.700 0.039 0.000 0.973 197 T CA 0.061 62.153 62.100 -0.013 0.000 0.996 197 T CB 0.173 69.030 68.868 -0.018 0.000 0.927 197 T HN 0.716 nan 8.240 nan 0.000 0.456 198 H N 1.529 120.554 119.070 -0.075 0.000 3.012 198 H HA 0.291 4.847 4.556 -0.000 0.000 0.367 198 H C 0.684 175.998 175.328 -0.024 0.000 1.211 198 H CA -0.702 55.306 56.048 -0.068 0.000 1.139 198 H CB 1.915 31.613 29.762 -0.106 0.000 1.838 198 H HN 0.568 nan 8.280 nan 0.000 0.550 199 K N 0.784 120.856 120.400 -0.548 0.000 2.218 199 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 199 K C 1.196 177.731 176.600 -0.108 0.000 1.046 199 K CA 2.154 58.256 56.287 -0.308 0.000 0.933 199 K CB 0.029 32.301 32.500 -0.380 0.000 0.728 199 K HN 0.624 nan 8.250 nan 0.000 0.454 200 T N -2.208 112.356 114.554 0.018 0.000 3.118 200 T HA 0.035 4.385 4.350 -0.000 0.000 0.260 200 T C 0.681 175.437 174.700 0.092 0.000 1.139 200 T CA -0.021 62.159 62.100 0.134 0.000 1.085 200 T CB 0.255 69.296 68.868 0.288 0.000 0.934 200 T HN 0.013 nan 8.240 nan 0.000 0.518 201 S N -0.578 115.162 115.700 0.066 0.000 2.546 201 S HA 0.409 4.879 4.470 -0.000 0.000 0.272 201 S C 0.897 175.507 174.600 0.017 0.000 1.140 201 S CA -0.611 57.613 58.200 0.041 0.000 0.920 201 S CB 1.655 64.882 63.200 0.045 0.000 1.083 201 S HN 0.150 nan 8.310 nan 0.000 0.476 202 T N 2.501 117.061 114.554 0.010 0.000 2.788 202 T HA -0.019 4.331 4.350 -0.000 0.000 0.268 202 T C 0.873 175.572 174.700 -0.002 0.000 1.044 202 T CA 1.525 63.625 62.100 0.001 0.000 1.139 202 T CB -0.266 68.603 68.868 0.001 0.000 0.867 202 T HN 0.782 nan 8.240 nan 0.000 0.454 203 S N 1.521 117.221 115.700 0.000 0.000 2.475 203 S HA 0.554 5.024 4.470 -0.000 0.000 0.298 203 S C -3.032 171.563 174.600 -0.008 0.000 1.119 203 S CA -1.956 56.240 58.200 -0.006 0.000 1.085 203 S CB 1.529 64.725 63.200 -0.007 0.000 1.028 203 S HN -0.062 nan 8.310 nan 0.000 0.489 204 P HA 0.094 nan 4.420 nan 0.000 0.266 204 P C -0.434 176.844 177.300 -0.036 0.000 1.193 204 P CA -0.150 62.931 63.100 -0.031 0.000 0.770 204 P CB 0.255 31.928 31.700 -0.045 0.000 0.836 205 I N 2.601 123.142 120.570 -0.048 0.000 2.441 205 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 205 I C 0.475 176.545 176.117 -0.078 0.000 1.049 205 I CA -0.196 61.070 61.300 -0.055 0.000 1.381 205 I CB 0.810 38.772 38.000 -0.063 0.000 1.409 205 I HN 0.094 nan 8.210 nan 0.000 0.523 206 V N 7.475 127.349 119.914 -0.067 0.000 2.588 206 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 206 V C -0.748 175.308 176.094 -0.064 0.000 1.042 206 V CA -0.595 61.657 62.300 -0.080 0.000 0.877 206 V CB 1.919 33.702 31.823 -0.066 0.000 0.996 206 V HN 0.636 nan 8.190 nan 0.000 0.425 207 K N 4.398 124.751 120.400 -0.079 0.000 2.376 207 K HA 0.718 5.038 4.320 -0.000 0.000 0.257 207 K C -0.921 175.674 176.600 -0.009 0.000 0.939 207 K CA -0.314 55.949 56.287 -0.040 0.000 0.809 207 K CB 2.043 34.513 32.500 -0.049 0.000 1.121 207 K HN 0.830 nan 8.250 nan 0.000 0.425 208 S N 2.121 117.844 115.700 0.037 0.000 2.599 208 S HA 0.788 5.258 4.470 -0.000 0.000 0.287 208 S C -0.888 173.812 174.600 0.167 0.000 1.105 208 S CA -0.916 57.309 58.200 0.042 0.000 0.899 208 S CB 1.155 64.343 63.200 -0.019 0.000 1.100 208 S HN 0.509 nan 8.310 nan 0.000 0.482 209 F N -0.844 119.172 119.950 0.110 0.000 2.645 209 F HA 0.709 5.236 4.527 -0.000 0.000 0.310 209 F C -1.274 174.618 175.800 0.153 0.000 1.102 209 F CA -1.039 57.025 58.000 0.107 0.000 0.952 209 F CB 0.999 40.059 39.000 0.099 0.000 1.326 209 F HN 0.314 nan 8.300 nan 0.000 0.456 210 N N 1.974 120.840 118.700 0.276 0.000 2.421 210 N HA 0.317 5.057 4.740 -0.000 0.000 0.285 210 N C 0.709 176.455 175.510 0.393 0.000 1.027 210 N CA -0.665 52.505 53.050 0.199 0.000 0.918 210 N CB 2.248 40.799 38.487 0.107 0.000 1.152 210 N HN 0.878 nan 8.380 nan 0.000 0.485 211 R N 2.260 122.969 120.500 0.347 0.000 2.083 211 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 211 R C 0.718 177.138 176.300 0.201 0.000 1.137 211 R CA 1.509 57.812 56.100 0.338 0.000 0.951 211 R CB -0.025 30.335 30.300 0.099 0.000 0.851 211 R HN 0.702 nan 8.270 nan 0.000 0.434 212 N N -0.087 118.688 118.700 0.125 0.000 2.346 212 N HA -0.011 4.729 4.740 -0.000 0.000 0.225 212 N C -0.520 175.039 175.510 0.081 0.000 1.144 212 N CA -0.189 52.911 53.050 0.084 0.000 0.837 212 N CB 0.471 38.986 38.487 0.047 0.000 1.069 212 N HN 0.264 nan 8.380 nan 0.000 0.487 213 E N 0.000 120.265 120.200 0.109 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.452 56.400 0.087 0.000 0.976 213 E CB 0.000 29.763 29.700 0.105 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440