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 1i8m_1_A 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 0.000 176.598 176.600 -0.003 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 L N 0.859 122.076 121.223 -0.011 0.000 2.349 2 L HA 0.701 5.040 4.340 -0.000 0.000 0.275 2 L C 0.490 177.355 176.870 -0.008 0.000 1.115 2 L CA 0.735 55.554 54.840 -0.034 0.000 0.820 2 L CB 0.695 42.706 42.059 -0.081 0.000 1.135 2 L HN 1.214 nan 8.230 nan 0.000 0.445 3 Q N 5.529 125.327 119.800 -0.003 0.000 2.356 3 Q HA 0.738 5.078 4.340 -0.000 0.000 0.270 3 Q C -1.238 174.780 176.000 0.029 0.000 1.058 3 Q CA -0.804 55.012 55.803 0.021 0.000 0.802 3 Q CB 1.965 30.718 28.738 0.025 0.000 1.303 3 Q HN 0.692 nan 8.270 nan 0.000 0.444 4 M N 1.883 121.512 119.600 0.049 0.000 2.294 4 M HA 0.517 4.997 4.480 -0.000 0.000 0.335 4 M C -0.729 175.621 176.300 0.082 0.000 1.079 4 M CA -0.759 54.578 55.300 0.062 0.000 0.982 4 M CB 1.367 34.002 32.600 0.059 0.000 1.651 4 M HN 0.658 nan 8.290 nan 0.000 0.437 5 T N 3.163 117.771 114.554 0.091 0.000 2.842 5 T HA 0.370 4.720 4.350 -0.000 0.000 0.308 5 T C -0.183 174.591 174.700 0.123 0.000 1.041 5 T CA -0.409 61.748 62.100 0.096 0.000 0.964 5 T CB 0.968 69.883 68.868 0.079 0.000 0.972 5 T HN 0.557 nan 8.240 nan 0.000 0.460 6 Q N 2.152 122.030 119.800 0.130 0.000 2.230 6 Q HA 0.662 5.002 4.340 -0.000 0.000 0.253 6 Q C -0.979 175.101 176.000 0.133 0.000 0.919 6 Q CA -0.430 55.472 55.803 0.166 0.000 0.908 6 Q CB 0.889 29.735 28.738 0.180 0.000 1.245 6 Q HN 0.593 nan 8.270 nan 0.000 0.437 7 S N 3.851 119.637 115.700 0.142 0.000 2.541 7 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 7 S C -2.716 171.936 174.600 0.085 0.000 1.133 7 S CA -0.945 57.313 58.200 0.096 0.000 0.876 7 S CB 2.043 65.290 63.200 0.078 0.000 1.105 7 S HN 0.576 nan 8.310 nan 0.000 0.470 8 P HA 0.426 nan 4.420 nan 0.000 0.280 8 P C 0.174 177.505 177.300 0.052 0.000 1.272 8 P CA -0.524 62.606 63.100 0.050 0.000 0.819 8 P CB 0.999 32.722 31.700 0.037 0.000 1.122 9 A N 1.132 123.979 122.820 0.044 0.000 1.968 9 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 9 A C 0.932 178.537 177.584 0.036 0.000 1.169 9 A CA 1.329 53.388 52.037 0.036 0.000 0.638 9 A CB -0.640 18.378 19.000 0.030 0.000 0.812 9 A HN 0.609 nan 8.150 nan 0.000 0.446 10 S N -2.085 113.641 115.700 0.042 0.000 2.595 10 S HA 0.731 5.200 4.470 -0.000 0.000 0.281 10 S C -1.273 173.365 174.600 0.064 0.000 1.117 10 S CA -0.495 57.738 58.200 0.055 0.000 0.873 10 S CB 1.917 65.142 63.200 0.043 0.000 1.108 10 S HN 0.743 nan 8.310 nan 0.000 0.477 11 L N 1.011 122.288 121.223 0.090 0.000 2.703 11 L HA 0.600 4.940 4.340 -0.000 0.000 0.257 11 L C -1.504 175.456 176.870 0.149 0.000 0.923 11 L CA 0.081 54.979 54.840 0.095 0.000 0.936 11 L CB 1.722 43.823 42.059 0.069 0.000 1.482 11 L HN 0.672 nan 8.230 nan 0.000 0.432 12 S N 2.444 118.234 115.700 0.151 0.000 2.501 12 S HA 1.044 5.514 4.470 -0.000 0.000 0.301 12 S C -0.578 174.142 174.600 0.200 0.000 1.096 12 S CA 0.090 58.412 58.200 0.204 0.000 1.063 12 S CB 1.724 65.037 63.200 0.189 0.000 1.042 12 S HN 1.073 nan 8.310 nan 0.000 0.494 13 A N 1.847 124.839 122.820 0.287 0.000 2.581 13 A HA 0.862 5.182 4.320 -0.000 0.000 0.290 13 A C -1.027 176.728 177.584 0.285 0.000 1.119 13 A CA -0.757 51.435 52.037 0.259 0.000 0.670 13 A CB 1.122 20.259 19.000 0.229 0.000 1.280 13 A HN 0.629 nan 8.150 nan 0.000 0.425 14 S N -0.716 115.113 115.700 0.215 0.000 2.607 14 S HA 0.592 5.062 4.470 -0.000 0.000 0.303 14 S C -0.327 174.409 174.600 0.226 0.000 1.086 14 S CA -0.602 57.689 58.200 0.151 0.000 0.995 14 S CB 1.692 64.925 63.200 0.054 0.000 1.084 14 S HN 0.845 nan 8.310 nan 0.000 0.507 15 V N 2.271 122.291 119.914 0.178 0.000 2.540 15 V HA 0.399 4.519 4.120 -0.000 0.000 0.297 15 V C 1.407 177.548 176.094 0.078 0.000 1.024 15 V CA 1.964 64.369 62.300 0.175 0.000 1.105 15 V CB 0.048 31.936 31.823 0.110 0.000 0.938 15 V HN 1.318 nan 8.190 nan 0.000 0.482 16 G N 3.827 112.655 108.800 0.047 0.000 2.259 16 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 16 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 16 G C 0.293 175.188 174.900 -0.009 0.000 1.001 16 G CA 0.199 45.303 45.100 0.007 0.000 0.627 16 G HN 0.760 nan 8.290 nan 0.000 0.501 17 E N 1.275 121.481 120.200 0.010 0.000 2.366 17 E HA 0.530 4.880 4.350 -0.000 0.000 0.266 17 E C -0.316 176.250 176.600 -0.056 0.000 1.051 17 E CA 0.118 56.513 56.400 -0.008 0.000 0.884 17 E CB 0.523 30.239 29.700 0.028 0.000 1.006 17 E HN 0.114 nan 8.360 nan 0.000 0.417 18 T N 3.122 117.635 114.554 -0.068 0.000 2.829 18 T HA 0.462 4.812 4.350 -0.000 0.000 0.282 18 T C -0.586 174.051 174.700 -0.105 0.000 0.990 18 T CA -0.605 61.431 62.100 -0.107 0.000 1.028 18 T CB 1.150 69.960 68.868 -0.096 0.000 0.951 18 T HN 0.436 nan 8.240 nan 0.000 0.460 19 V N 0.471 120.295 119.914 -0.150 0.000 3.160 19 V HA 0.951 5.071 4.120 -0.000 0.000 0.310 19 V C -0.753 175.235 176.094 -0.176 0.000 1.181 19 V CA -0.823 61.393 62.300 -0.140 0.000 1.047 19 V CB 2.271 34.009 31.823 -0.143 0.000 1.068 19 V HN 0.786 nan 8.190 nan 0.000 0.441 20 T N 2.588 117.050 114.554 -0.152 0.000 2.971 20 T HA 0.697 5.047 4.350 -0.000 0.000 0.304 20 T C -0.733 173.875 174.700 -0.153 0.000 1.038 20 T CA -0.184 61.814 62.100 -0.171 0.000 1.007 20 T CB 1.349 70.147 68.868 -0.117 0.000 1.055 20 T HN 0.725 nan 8.240 nan 0.000 0.451 21 I N 2.914 123.350 120.570 -0.224 0.000 2.493 21 I HA 0.583 4.753 4.170 -0.000 0.000 0.298 21 I C 0.515 176.606 176.117 -0.044 0.000 0.998 21 I CA -0.800 60.415 61.300 -0.142 0.000 1.137 21 I CB 2.213 40.071 38.000 -0.238 0.000 1.310 21 I HN 0.701 nan 8.210 nan 0.000 0.445 22 T N 1.656 116.294 114.554 0.139 0.000 2.908 22 T HA 0.596 4.946 4.350 -0.000 0.000 0.290 22 T C -0.949 173.991 174.700 0.401 0.000 1.034 22 T CA -0.739 61.514 62.100 0.255 0.000 1.010 22 T CB 1.854 70.810 68.868 0.148 0.000 1.068 22 T HN 0.699 nan 8.240 nan 0.000 0.481 23 c N 2.496 121.368 118.600 0.453 0.000 2.608 23 c HA 0.799 5.369 4.570 -0.000 0.000 0.325 23 c C -0.572 173.707 174.090 0.315 0.000 1.147 23 c CA -0.660 55.880 56.329 0.352 0.000 1.359 23 c CB 0.852 43.526 42.510 0.274 0.000 1.912 23 c HN 1.194 nan 8.230 nan 0.000 0.466 24 R N 4.272 124.899 120.500 0.212 0.000 2.439 24 R HA 0.714 5.054 4.340 -0.000 0.000 0.310 24 R C -0.382 176.005 176.300 0.145 0.000 0.955 24 R CA -0.148 56.057 56.100 0.176 0.000 0.853 24 R CB 1.440 31.803 30.300 0.106 0.000 1.171 24 R HN 0.922 nan 8.270 nan 0.000 0.449 25 A N 2.324 125.247 122.820 0.171 0.000 2.327 25 A HA 0.223 4.543 4.320 -0.000 0.000 0.283 25 A C 0.991 178.601 177.584 0.043 0.000 1.127 25 A CA -0.262 51.833 52.037 0.096 0.000 0.810 25 A CB 0.945 20.020 19.000 0.124 0.000 1.066 25 A HN 0.962 nan 8.150 nan 0.000 0.492 26 S N 0.670 116.377 115.700 0.011 0.000 2.515 26 S HA 0.029 4.499 4.470 -0.000 0.000 0.231 26 S C 0.407 174.996 174.600 -0.019 0.000 0.987 26 S CA 0.851 59.051 58.200 -0.000 0.000 0.936 26 S CB -0.536 62.663 63.200 -0.002 0.000 0.766 26 S HN 0.875 nan 8.310 nan 0.000 0.528 27 E N 0.147 120.326 120.200 -0.035 0.000 2.430 27 E HA 0.367 4.716 4.350 -0.000 0.000 0.279 27 E C -1.376 175.175 176.600 -0.081 0.000 1.003 27 E CA -1.200 55.165 56.400 -0.058 0.000 0.801 27 E CB 0.191 29.854 29.700 -0.061 0.000 1.313 27 E HN 0.027 nan 8.360 nan 0.000 0.459 28 N N 1.048 119.671 118.700 -0.128 0.000 2.412 28 N HA -0.003 4.737 4.740 -0.000 0.000 0.258 28 N C 0.393 175.755 175.510 -0.247 0.000 1.236 28 N CA 0.444 53.358 53.050 -0.227 0.000 0.882 28 N CB 0.301 38.565 38.487 -0.370 0.000 1.066 28 N HN 0.625 nan 8.380 nan 0.000 0.465 29 I N 0.013 120.499 120.570 -0.140 0.000 4.160 29 I HA 0.268 4.438 4.170 -0.000 0.000 0.325 29 I C -0.383 175.892 176.117 0.263 0.000 1.455 29 I CA -0.612 60.737 61.300 0.083 0.000 1.142 29 I CB -0.354 37.684 38.000 0.063 0.000 1.262 29 I HN 0.517 nan 8.210 nan 0.000 0.483 30 Y N 0.908 121.266 120.300 0.096 0.000 2.836 30 Y HA -0.429 4.121 4.550 -0.000 0.000 0.470 30 Y C 1.689 177.632 175.900 0.073 0.000 1.156 30 Y CA 1.751 59.836 58.100 -0.025 0.000 2.676 30 Y CB -1.707 36.600 38.460 -0.256 0.000 1.184 30 Y HN 0.241 nan 8.280 nan 0.000 0.622 31 S N -1.345 114.359 115.700 0.007 0.000 2.730 31 S HA 0.253 4.723 4.470 -0.000 0.000 0.244 31 S C -0.728 173.846 174.600 -0.044 0.000 1.022 31 S CA -0.319 57.918 58.200 0.062 0.000 1.014 31 S CB 0.012 63.197 63.200 -0.025 0.000 0.963 31 S HN 0.343 nan 8.310 nan 0.000 0.540 32 Y N 2.039 122.349 120.300 0.016 0.000 2.851 32 Y HA 0.488 5.038 4.550 -0.000 0.000 0.369 32 Y C -0.208 175.542 175.900 -0.250 0.000 1.226 32 Y CA -1.020 56.885 58.100 -0.327 0.000 1.949 32 Y CB -0.644 37.624 38.460 -0.321 0.000 2.059 32 Y HN 0.157 nan 8.280 nan 0.000 0.420 33 L N 1.181 122.414 121.223 0.017 0.000 2.381 33 L HA 0.896 5.236 4.340 -0.000 0.000 0.274 33 L C -0.671 176.196 176.870 -0.005 0.000 0.988 33 L CA -0.658 54.074 54.840 -0.181 0.000 0.824 33 L CB 1.437 42.926 42.059 -0.950 0.000 1.263 33 L HN 0.217 nan 8.230 nan 0.000 0.410 34 A N 3.780 126.542 122.820 -0.097 0.000 2.355 34 A HA 0.776 5.096 4.320 -0.000 0.000 0.324 34 A C -1.935 175.405 177.584 -0.406 0.000 1.117 34 A CA -0.440 51.456 52.037 -0.235 0.000 0.785 34 A CB 0.719 19.513 19.000 -0.343 0.000 1.254 34 A HN 0.739 nan 8.150 nan 0.000 0.453 35 W N 0.721 121.941 121.300 -0.134 0.000 2.475 35 W HA 0.632 5.292 4.660 -0.000 0.000 0.317 35 W C -1.119 175.322 176.519 -0.129 0.000 1.046 35 W CA 0.128 57.478 57.345 0.009 0.000 1.215 35 W CB 1.362 30.853 29.460 0.051 0.000 1.335 35 W HN 0.607 nan 8.180 nan 0.000 0.471 36 Y N 1.408 121.954 120.300 0.410 0.000 2.509 36 Y HA 0.400 4.950 4.550 -0.000 0.000 0.341 36 Y C 0.083 176.145 175.900 0.270 0.000 1.038 36 Y CA -1.279 56.988 58.100 0.279 0.000 1.089 36 Y CB 2.010 40.607 38.460 0.228 0.000 1.241 36 Y HN 0.286 nan 8.280 nan 0.000 0.468 37 Q N 2.457 122.386 119.800 0.216 0.000 2.337 37 Q HA 0.420 4.760 4.340 -0.000 0.000 0.266 37 Q C -1.641 174.335 176.000 -0.039 0.000 1.023 37 Q CA -0.911 54.811 55.803 -0.135 0.000 0.829 37 Q CB 2.104 30.683 28.738 -0.265 0.000 1.306 37 Q HN 0.818 nan 8.270 nan 0.000 0.449 38 Q N 3.270 123.024 119.800 -0.077 0.000 2.274 38 Q HA 0.377 4.717 4.340 -0.000 0.000 0.268 38 Q C -1.613 174.377 176.000 -0.016 0.000 1.015 38 Q CA -0.523 55.280 55.803 0.001 0.000 0.775 38 Q CB 1.655 30.438 28.738 0.074 0.000 1.256 38 Q HN 0.504 nan 8.270 nan 0.000 0.442 39 K N 2.245 122.641 120.400 -0.006 0.000 2.110 39 K HA 0.230 4.550 4.320 -0.000 0.000 0.263 39 K C -0.590 176.024 176.600 0.024 0.000 0.975 39 K CA -0.850 55.446 56.287 0.015 0.000 0.895 39 K CB 1.291 33.804 32.500 0.021 0.000 1.060 39 K HN 0.520 nan 8.250 nan 0.000 0.448 40 Q N 0.539 120.361 119.800 0.037 0.000 2.398 40 Q HA -0.066 4.274 4.340 -0.000 0.000 0.329 40 Q C 0.751 176.764 176.000 0.022 0.000 1.079 40 Q CA 2.080 57.904 55.803 0.036 0.000 1.041 40 Q CB -0.088 28.675 28.738 0.042 0.000 1.084 40 Q HN 0.843 nan 8.270 nan 0.000 0.386 41 G N 2.905 111.714 108.800 0.016 0.000 2.179 41 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 41 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 41 G C -0.289 174.610 174.900 -0.001 0.000 1.010 41 G CA 0.668 45.772 45.100 0.006 0.000 0.736 41 G HN 0.511 nan 8.290 nan 0.000 0.513 42 K N -0.408 119.990 120.400 -0.004 0.000 2.444 42 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 42 K C -0.070 176.516 176.600 -0.022 0.000 0.993 42 K CA -0.727 55.555 56.287 -0.008 0.000 0.847 42 K CB 1.658 34.158 32.500 0.000 0.000 1.340 42 K HN 0.072 nan 8.250 nan 0.000 0.446 43 S N 2.346 118.032 115.700 -0.024 0.000 2.576 43 S HA 0.203 4.673 4.470 -0.000 0.000 0.276 43 S C -2.247 172.336 174.600 -0.029 0.000 1.339 43 S CA -0.938 57.238 58.200 -0.040 0.000 1.039 43 S CB 0.251 63.433 63.200 -0.029 0.000 0.902 43 S HN 0.323 nan 8.310 nan 0.000 0.516 44 P HA 0.321 nan 4.420 nan 0.000 0.270 44 P C -0.703 176.649 177.300 0.086 0.000 1.223 44 P CA 0.008 63.105 63.100 -0.005 0.000 0.785 44 P CB 0.249 31.881 31.700 -0.113 0.000 0.923 45 Q N 1.406 121.298 119.800 0.153 0.000 2.337 45 Q HA 0.512 4.852 4.340 -0.000 0.000 0.270 45 Q C -0.935 175.185 176.000 0.200 0.000 1.043 45 Q CA -0.959 54.932 55.803 0.147 0.000 0.794 45 Q CB 1.292 30.060 28.738 0.050 0.000 1.281 45 Q HN 0.551 nan 8.270 nan 0.000 0.446 46 L N 2.607 123.919 121.223 0.148 0.000 2.455 46 L HA 0.330 4.670 4.340 -0.000 0.000 0.272 46 L C 0.313 177.102 176.870 -0.135 0.000 1.174 46 L CA 0.436 55.173 54.840 -0.172 0.000 0.869 46 L CB 0.386 42.358 42.059 -0.144 0.000 1.130 46 L HN 0.910 nan 8.230 nan 0.000 0.474 47 L N 4.652 125.764 121.223 -0.185 0.000 2.445 47 L HA 0.326 4.666 4.340 -0.000 0.000 0.207 47 L C -0.245 176.556 176.870 -0.115 0.000 1.053 47 L CA 0.004 54.740 54.840 -0.173 0.000 0.841 47 L CB 0.260 42.176 42.059 -0.240 0.000 1.074 47 L HN 0.416 nan 8.230 nan 0.000 0.479 48 V N -0.844 119.033 119.914 -0.061 0.000 2.971 48 V HA 0.428 4.548 4.120 -0.000 0.000 0.309 48 V C -1.391 174.686 176.094 -0.029 0.000 1.130 48 V CA -0.805 61.468 62.300 -0.045 0.000 0.964 48 V CB 1.988 33.888 31.823 0.128 0.000 1.029 48 V HN 0.217 nan 8.190 nan 0.000 0.427 49 Y N -0.250 120.022 120.300 -0.046 0.000 2.644 49 Y HA 0.693 5.243 4.550 -0.000 0.000 0.338 49 Y C 0.353 176.322 175.900 0.116 0.000 1.119 49 Y CA -0.993 57.043 58.100 -0.107 0.000 1.060 49 Y CB 0.981 39.270 38.460 -0.285 0.000 1.294 49 Y HN 1.077 nan 8.280 nan 0.000 0.472 50 N N -0.615 118.439 118.700 0.589 0.000 2.727 50 N HA 0.069 4.809 4.740 -0.000 0.000 0.249 50 N C 1.284 176.934 175.510 0.233 0.000 1.048 50 N CA 2.023 55.331 53.050 0.431 0.000 0.714 50 N CB -2.099 36.607 38.487 0.365 0.000 0.959 50 N HN 2.498 nan 8.380 nan 0.000 0.544 51 A N -3.197 119.774 122.820 0.251 0.000 4.021 51 A HA 0.025 4.345 4.320 -0.000 0.000 0.245 51 A C 2.026 179.761 177.584 0.251 0.000 0.552 51 A CA 3.976 56.175 52.037 0.270 0.000 1.122 51 A CB -2.123 17.110 19.000 0.388 0.000 1.249 51 A HN 2.692 nan 8.150 nan 0.000 0.655 52 K N -1.810 118.664 120.400 0.123 0.000 2.554 52 K HA 0.513 4.833 4.320 -0.000 0.000 0.211 52 K C 0.305 176.870 176.600 -0.058 0.000 1.226 52 K CA 1.070 57.392 56.287 0.059 0.000 1.025 52 K CB -0.145 32.393 32.500 0.064 0.000 1.021 52 K HN 0.885 nan 8.250 nan 0.000 0.600 53 T N 2.584 117.020 114.554 -0.197 0.000 2.729 53 T HA 0.455 4.805 4.350 -0.000 0.000 0.296 53 T C 0.219 174.624 174.700 -0.492 0.000 0.928 53 T CA -0.383 61.486 62.100 -0.385 0.000 1.045 53 T CB 0.305 68.793 68.868 -0.633 0.000 0.902 53 T HN 0.316 nan 8.240 nan 0.000 0.500 54 L N 3.040 124.115 121.223 -0.247 0.000 2.499 54 L HA 0.314 4.653 4.340 -0.000 0.000 0.273 54 L C 1.194 177.963 176.870 -0.168 0.000 1.195 54 L CA -0.619 54.123 54.840 -0.163 0.000 0.882 54 L CB 0.129 42.157 42.059 -0.051 0.000 1.133 54 L HN 0.691 nan 8.230 nan 0.000 0.483 55 A N 3.597 126.365 122.820 -0.086 0.000 2.386 55 A HA 0.091 4.411 4.320 -0.000 0.000 0.246 55 A C 0.300 177.913 177.584 0.050 0.000 1.089 55 A CA -0.350 51.735 52.037 0.079 0.000 0.790 55 A CB 0.157 19.212 19.000 0.091 0.000 1.042 55 A HN 0.791 nan 8.150 nan 0.000 0.497 56 E N -0.431 119.819 120.200 0.084 0.000 2.480 56 E HA 0.318 4.668 4.350 -0.000 0.000 0.258 56 E C 1.291 177.913 176.600 0.035 0.000 0.984 56 E CA 1.214 57.647 56.400 0.055 0.000 0.930 56 E CB -0.032 29.703 29.700 0.058 0.000 0.936 56 E HN 1.328 nan 8.360 nan 0.000 0.466 57 G N 2.708 111.528 108.800 0.032 0.000 2.253 57 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 57 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 57 G C 0.248 175.169 174.900 0.036 0.000 0.998 57 G CA 0.112 45.231 45.100 0.032 0.000 0.621 57 G HN 0.548 nan 8.290 nan 0.000 0.524 58 V N 3.042 122.969 119.914 0.022 0.000 2.529 58 V HA 0.346 4.466 4.120 -0.000 0.000 0.292 58 V C -0.983 175.175 176.094 0.107 0.000 1.028 58 V CA -0.768 61.545 62.300 0.023 0.000 1.074 58 V CB 0.729 32.518 31.823 -0.056 0.000 0.958 58 V HN 0.230 nan 8.190 nan 0.000 0.481 59 P HA 0.057 nan 4.420 nan 0.000 0.268 59 P C 0.815 178.240 177.300 0.208 0.000 1.208 59 P CA 0.058 63.280 63.100 0.203 0.000 0.777 59 P CB 0.429 32.279 31.700 0.249 0.000 0.875 60 S N 2.254 118.013 115.700 0.098 0.000 2.515 60 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 60 S C 1.473 176.085 174.600 0.021 0.000 0.987 60 S CA 0.287 58.524 58.200 0.062 0.000 0.936 60 S CB -0.684 62.530 63.200 0.024 0.000 0.766 60 S HN 0.542 nan 8.310 nan 0.000 0.528 61 R N 0.135 120.611 120.500 -0.040 0.000 2.241 61 R HA 0.067 4.407 4.340 -0.000 0.000 0.224 61 R C -0.429 175.698 176.300 -0.288 0.000 1.101 61 R CA 0.506 56.493 56.100 -0.187 0.000 0.995 61 R CB -0.705 29.428 30.300 -0.278 0.000 0.870 61 R HN 0.373 nan 8.270 nan 0.000 0.463 62 F N 1.324 121.230 119.950 -0.073 0.000 2.420 62 F HA 0.265 4.791 4.527 -0.000 0.000 0.352 62 F C 0.299 176.036 175.800 -0.104 0.000 1.108 62 F CA -0.289 57.649 58.000 -0.104 0.000 1.162 62 F CB 1.731 40.689 39.000 -0.070 0.000 1.118 62 F HN -0.094 nan 8.300 nan 0.000 0.510 63 S N 2.772 118.479 115.700 0.012 0.000 2.707 63 S HA 0.737 5.207 4.470 -0.000 0.000 0.303 63 S C -0.231 174.335 174.600 -0.058 0.000 1.132 63 S CA -0.546 57.640 58.200 -0.023 0.000 1.046 63 S CB 0.643 63.811 63.200 -0.053 0.000 1.004 63 S HN 0.868 nan 8.310 nan 0.000 0.483 64 G N 2.126 110.919 108.800 -0.011 0.000 2.434 64 G HA2 0.739 4.699 3.960 -0.000 0.000 0.330 64 G HA3 0.739 4.699 3.960 -0.000 0.000 0.330 64 G C -0.638 174.315 174.900 0.088 0.000 1.155 64 G CA -0.413 44.705 45.100 0.030 0.000 0.917 64 G HN 1.358 nan 8.290 nan 0.000 0.493 65 S N -1.363 114.436 115.700 0.165 0.000 2.578 65 S HA 0.864 5.334 4.470 -0.000 0.000 0.272 65 S C -0.351 174.368 174.600 0.199 0.000 1.145 65 S CA 0.130 58.415 58.200 0.141 0.000 0.835 65 S CB 1.459 64.689 63.200 0.051 0.000 1.104 65 S HN 2.675 nan 8.310 nan 0.000 0.458 66 G N 0.330 109.181 108.800 0.085 0.000 2.484 66 G HA2 0.436 4.396 3.960 -0.000 0.000 0.685 66 G HA3 0.436 4.396 3.960 -0.000 0.000 0.685 66 G C -0.875 173.885 174.900 -0.233 0.000 1.294 66 G CA -0.282 44.733 45.100 -0.141 0.000 0.879 66 G HN 1.591 nan 8.290 nan 0.000 0.646 67 S N -0.817 114.560 115.700 -0.538 0.000 2.570 67 S HA 0.914 5.384 4.470 -0.000 0.000 0.270 67 S C 1.083 175.425 174.600 -0.428 0.000 1.149 67 S CA 0.870 58.886 58.200 -0.307 0.000 0.837 67 S CB 1.400 64.543 63.200 -0.096 0.000 1.124 67 S HN 2.816 nan 8.310 nan 0.000 0.465 68 G N 1.824 110.538 108.800 -0.144 0.000 4.610 68 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.323 68 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.323 68 G C 0.841 175.698 174.900 -0.072 0.000 1.377 68 G CA 1.969 46.977 45.100 -0.154 0.000 1.023 68 G HN 1.696 nan 8.290 nan 0.000 0.755 69 T N -3.258 111.173 114.554 -0.204 0.000 3.046 69 T HA 0.445 4.795 4.350 -0.000 0.000 0.270 69 T C 0.413 175.037 174.700 -0.126 0.000 0.920 69 T CA 0.771 62.847 62.100 -0.040 0.000 0.874 69 T CB 0.731 69.581 68.868 -0.030 0.000 1.214 69 T HN 0.512 nan 8.240 nan 0.000 0.536 70 Q N 1.282 120.818 119.800 -0.439 0.000 2.372 70 Q HA 0.629 4.969 4.340 -0.000 0.000 0.259 70 Q C -1.507 174.162 176.000 -0.551 0.000 0.993 70 Q CA -0.236 55.383 55.803 -0.307 0.000 0.854 70 Q CB 1.189 29.810 28.738 -0.195 0.000 1.231 70 Q HN 0.448 nan 8.270 nan 0.000 0.462 71 F N 0.145 120.179 119.950 0.141 0.000 2.611 71 F HA 0.661 5.188 4.527 -0.000 0.000 0.324 71 F C 0.328 176.305 175.800 0.296 0.000 1.061 71 F CA -0.738 57.401 58.000 0.232 0.000 0.954 71 F CB 2.174 41.353 39.000 0.298 0.000 1.301 71 F HN 0.421 nan 8.300 nan 0.000 0.482 72 S N 1.134 117.133 115.700 0.499 0.000 2.552 72 S HA 0.707 5.177 4.470 -0.000 0.000 0.272 72 S C -2.199 172.317 174.600 -0.141 0.000 1.150 72 S CA -0.792 57.524 58.200 0.193 0.000 0.849 72 S CB 1.771 65.008 63.200 0.063 0.000 1.113 72 S HN 0.746 nan 8.310 nan 0.000 0.458 73 L N 1.395 122.246 121.223 -0.621 0.000 2.356 73 L HA 0.737 5.077 4.340 -0.000 0.000 0.277 73 L C -0.658 175.925 176.870 -0.478 0.000 0.996 73 L CA -0.276 54.078 54.840 -0.808 0.000 0.822 73 L CB 1.541 42.636 42.059 -1.607 0.000 1.256 73 L HN 0.922 nan 8.230 nan 0.000 0.413 74 K N 5.388 125.603 120.400 -0.308 0.000 2.221 74 K HA 0.631 4.951 4.320 -0.000 0.000 0.258 74 K C -1.337 175.100 176.600 -0.271 0.000 0.944 74 K CA -0.592 55.544 56.287 -0.250 0.000 0.823 74 K CB 1.202 33.600 32.500 -0.169 0.000 1.113 74 K HN 0.701 nan 8.250 nan 0.000 0.431 75 I N 4.178 124.553 120.570 -0.326 0.000 2.390 75 I HA 0.188 4.358 4.170 -0.000 0.000 0.283 75 I C -0.445 175.464 176.117 -0.347 0.000 1.016 75 I CA -0.855 60.173 61.300 -0.453 0.000 1.151 75 I CB 1.290 38.953 38.000 -0.561 0.000 1.293 75 I HN 0.432 nan 8.210 nan 0.000 0.458 76 N N 4.947 123.462 118.700 -0.309 0.000 2.401 76 N HA 0.020 4.759 4.740 -0.000 0.000 0.255 76 N C 0.232 175.620 175.510 -0.204 0.000 1.110 76 N CA 0.220 53.144 53.050 -0.211 0.000 0.949 76 N CB 1.385 39.775 38.487 -0.161 0.000 1.110 76 N HN 0.689 nan 8.380 nan 0.000 0.490 77 S N 2.277 117.885 115.700 -0.154 0.000 3.681 77 S HA -0.177 4.293 4.470 -0.000 0.000 0.473 77 S C 0.189 174.707 174.600 -0.137 0.000 0.830 77 S CA -0.380 57.752 58.200 -0.114 0.000 1.355 77 S CB -1.404 61.743 63.200 -0.087 0.000 0.892 77 S HN 0.488 nan 8.310 nan 0.000 0.649 78 L N 3.533 124.671 121.223 -0.142 0.000 2.593 78 L HA 0.018 4.358 4.340 -0.000 0.000 0.287 78 L C 1.067 177.922 176.870 -0.025 0.000 1.243 78 L CA 0.611 55.356 54.840 -0.158 0.000 0.890 78 L CB 0.233 42.200 42.059 -0.153 0.000 1.134 78 L HN 0.575 nan 8.230 nan 0.000 0.502 79 Q N 4.123 123.909 119.800 -0.023 0.000 2.297 79 Q HA 0.309 4.649 4.340 -0.000 0.000 0.268 79 Q C -1.668 174.467 176.000 0.226 0.000 1.045 79 Q CA -2.050 53.802 55.803 0.083 0.000 0.861 79 Q CB 1.330 30.091 28.738 0.038 0.000 1.344 79 Q HN 0.237 nan 8.270 nan 0.000 0.452 80 P HA -0.256 nan 4.420 nan 0.000 0.218 80 P C 0.919 178.410 177.300 0.318 0.000 1.154 80 P CA 1.710 64.973 63.100 0.271 0.000 0.872 80 P CB 0.277 32.048 31.700 0.119 0.000 0.790 81 E N -0.740 119.586 120.200 0.209 0.000 2.478 81 E HA -0.156 4.193 4.350 -0.000 0.000 0.198 81 E C 0.573 177.302 176.600 0.216 0.000 1.046 81 E CA 1.021 57.534 56.400 0.188 0.000 0.870 81 E CB -0.867 28.918 29.700 0.142 0.000 0.818 81 E HN 0.308 nan 8.360 nan 0.000 0.527 82 D N 0.344 120.866 120.400 0.203 0.000 2.348 82 D HA 0.053 4.693 4.640 -0.000 0.000 0.211 82 D C -0.119 176.228 176.300 0.079 0.000 0.998 82 D CA 0.125 54.233 54.000 0.180 0.000 0.873 82 D CB -0.249 40.561 40.800 0.015 0.000 0.925 82 D HN 0.128 nan 8.370 nan 0.000 0.524 83 F N 0.822 120.880 119.950 0.181 0.000 2.443 83 F HA 0.458 4.985 4.527 -0.000 0.000 0.353 83 F C 1.588 177.456 175.800 0.113 0.000 1.101 83 F CA 0.530 58.627 58.000 0.162 0.000 1.226 83 F CB 1.284 40.345 39.000 0.101 0.000 1.140 83 F HN -0.022 nan 8.300 nan 0.000 0.557 84 G N 1.019 109.968 108.800 0.248 0.000 2.373 84 G HA2 0.202 4.162 3.960 -0.000 0.000 0.250 84 G HA3 0.202 4.162 3.960 -0.000 0.000 0.250 84 G C -1.515 173.414 174.900 0.049 0.000 1.304 84 G CA -0.941 44.225 45.100 0.109 0.000 0.948 84 G HN 0.562 nan 8.290 nan 0.000 0.474 85 S N -0.567 115.096 115.700 -0.061 0.000 2.549 85 S HA 0.801 5.271 4.470 -0.000 0.000 0.297 85 S C -1.466 172.978 174.600 -0.260 0.000 1.115 85 S CA -0.235 57.925 58.200 -0.066 0.000 1.059 85 S CB 1.116 64.333 63.200 0.028 0.000 1.046 85 S HN 0.450 nan 8.310 nan 0.000 0.506 86 Y N 1.053 121.342 120.300 -0.017 0.000 2.446 86 Y HA 0.585 5.135 4.550 -0.000 0.000 0.345 86 Y C -0.945 174.955 175.900 -0.000 0.000 0.984 86 Y CA -0.761 57.426 58.100 0.145 0.000 1.058 86 Y CB 1.343 39.922 38.460 0.197 0.000 1.220 86 Y HN 0.565 nan 8.280 nan 0.000 0.455 87 Y N 1.014 121.608 120.300 0.490 0.000 2.457 87 Y HA 0.546 5.096 4.550 -0.000 0.000 0.343 87 Y C -0.204 175.886 175.900 0.316 0.000 0.994 87 Y CA -1.606 56.721 58.100 0.379 0.000 1.031 87 Y CB 1.411 40.027 38.460 0.260 0.000 1.246 87 Y HN 0.757 nan 8.280 nan 0.000 0.449 88 c N 1.400 120.074 118.600 0.122 0.000 2.351 88 c HA 0.860 5.430 4.570 -0.000 0.000 0.359 88 c C -0.525 173.537 174.090 -0.046 0.000 1.193 88 c CA -0.628 55.414 56.329 -0.479 0.000 2.270 88 c CB 1.309 43.198 42.510 -1.035 0.000 2.369 88 c HN 0.895 nan 8.230 nan 0.000 0.553 89 Q N 0.613 120.317 119.800 -0.160 0.000 2.352 89 Q HA 0.234 4.574 4.340 -0.000 0.000 0.270 89 Q C -1.454 174.477 176.000 -0.115 0.000 1.006 89 Q CA -0.234 55.456 55.803 -0.188 0.000 0.880 89 Q CB 1.580 30.053 28.738 -0.443 0.000 1.392 89 Q HN 1.067 nan 8.270 nan 0.000 0.401 90 H N 4.063 123.020 119.070 -0.187 0.000 2.767 90 H HA 0.185 4.741 4.556 -0.000 0.000 0.316 90 H C -0.808 174.503 175.328 -0.027 0.000 1.059 90 H CA 0.587 56.575 56.048 -0.101 0.000 1.461 90 H CB 0.501 30.212 29.762 -0.085 0.000 1.475 90 H HN 0.817 nan 8.280 nan 0.000 0.531 91 H N 2.258 121.060 119.070 -0.447 0.000 3.117 91 H HA 0.175 4.730 4.556 -0.000 0.000 0.288 91 H C 0.480 175.513 175.328 -0.492 0.000 1.604 91 H CA -0.284 55.520 56.048 -0.407 0.000 1.488 91 H CB 0.648 30.314 29.762 -0.160 0.000 1.813 91 H HN 0.698 nan 8.280 nan 0.000 0.817 92 Y N -0.664 119.337 120.300 -0.498 0.000 2.769 92 Y HA -0.341 4.209 4.550 -0.000 0.000 0.487 92 Y C 0.461 176.055 175.900 -0.511 0.000 1.131 92 Y CA 2.327 60.029 58.100 -0.665 0.000 2.888 92 Y CB -1.423 36.139 38.460 -1.496 0.000 0.920 92 Y HN 1.134 nan 8.280 nan 0.000 0.553 93 G N 0.068 108.597 108.800 -0.452 0.000 2.519 93 G HA2 0.536 4.496 3.960 -0.000 0.000 0.307 93 G HA3 0.536 4.496 3.960 -0.000 0.000 0.307 93 G C -0.565 174.274 174.900 -0.102 0.000 1.266 93 G CA -0.176 44.789 45.100 -0.225 0.000 0.970 93 G HN 0.796 nan 8.290 nan 0.000 0.481 94 T N 0.172 114.707 114.554 -0.032 0.000 2.904 94 T HA 0.626 4.976 4.350 -0.000 0.000 0.290 94 T C -1.958 172.813 174.700 0.119 0.000 1.018 94 T CA -1.089 61.022 62.100 0.019 0.000 1.075 94 T CB 1.616 70.471 68.868 -0.021 0.000 0.986 94 T HN 0.438 nan 8.240 nan 0.000 0.523 95 P HA 0.344 nan 4.420 nan 0.000 0.282 95 P C -0.743 176.627 177.300 0.116 0.000 1.249 95 P CA -0.756 62.384 63.100 0.067 0.000 0.806 95 P CB 0.820 32.547 31.700 0.046 0.000 0.984 96 L N 2.005 123.210 121.223 -0.030 0.000 2.796 96 L HA 0.166 4.506 4.340 -0.000 0.000 0.235 96 L C 0.741 177.471 176.870 -0.234 0.000 1.344 96 L CA 0.194 54.948 54.840 -0.144 0.000 1.245 96 L CB -1.150 40.766 42.059 -0.239 0.000 1.556 96 L HN 0.313 nan 8.230 nan 0.000 0.423 97 T N 0.163 114.677 114.554 -0.066 0.000 2.928 97 T HA 0.155 4.505 4.350 -0.000 0.000 0.305 97 T C 0.113 174.749 174.700 -0.107 0.000 1.035 97 T CA 0.238 62.310 62.100 -0.048 0.000 1.145 97 T CB 0.169 69.058 68.868 0.035 0.000 0.963 97 T HN -0.051 nan 8.240 nan 0.000 0.545 98 F N 1.166 121.134 119.950 0.030 0.000 2.377 98 F HA 0.547 5.074 4.527 -0.000 0.000 0.328 98 F C 1.283 177.131 175.800 0.080 0.000 1.094 98 F CA -0.529 57.498 58.000 0.045 0.000 1.093 98 F CB 0.794 39.805 39.000 0.017 0.000 1.214 98 F HN 0.671 nan 8.300 nan 0.000 0.518 99 G N 0.316 109.310 108.800 0.322 0.000 2.616 99 G HA2 0.413 4.373 3.960 -0.000 0.000 0.268 99 G HA3 0.413 4.373 3.960 -0.000 0.000 0.268 99 G C 0.628 175.700 174.900 0.285 0.000 1.213 99 G CA -0.162 45.074 45.100 0.226 0.000 0.926 99 G HN 0.881 nan 8.290 nan 0.000 0.523 100 A N -0.879 122.055 122.820 0.190 0.000 2.067 100 A HA 0.495 4.815 4.320 -0.000 0.000 0.219 100 A C 1.516 179.163 177.584 0.105 0.000 1.158 100 A CA 1.695 53.831 52.037 0.165 0.000 0.661 100 A CB -0.842 18.220 19.000 0.104 0.000 0.801 100 A HN 2.557 nan 8.150 nan 0.000 0.452 101 G N -3.097 105.687 108.800 -0.027 0.000 2.587 101 G HA2 0.230 4.190 3.960 -0.000 0.000 0.686 101 G HA3 0.230 4.190 3.960 -0.000 0.000 0.686 101 G C -0.594 174.195 174.900 -0.184 0.000 1.236 101 G CA -0.393 44.443 45.100 -0.441 0.000 0.820 101 G HN 0.679 nan 8.290 nan 0.000 0.645 102 T N 1.106 115.553 114.554 -0.178 0.000 2.881 102 T HA 0.524 4.874 4.350 -0.000 0.000 0.291 102 T C -0.016 174.707 174.700 0.038 0.000 0.990 102 T CA -0.605 61.498 62.100 0.005 0.000 0.976 102 T CB 1.614 70.544 68.868 0.103 0.000 0.970 102 T HN 0.715 nan 8.240 nan 0.000 0.438 103 K N 3.731 124.162 120.400 0.051 0.000 2.262 103 K HA 0.496 4.816 4.320 -0.000 0.000 0.282 103 K C -0.850 175.843 176.600 0.156 0.000 1.066 103 K CA -0.800 55.545 56.287 0.097 0.000 0.901 103 K CB 0.444 32.992 32.500 0.080 0.000 1.089 103 K HN 0.350 nan 8.250 nan 0.000 0.476 104 L N 4.308 125.664 121.223 0.222 0.000 2.280 104 L HA 0.392 4.732 4.340 -0.000 0.000 0.287 104 L C -1.039 176.083 176.870 0.421 0.000 1.023 104 L CA 0.245 55.244 54.840 0.265 0.000 0.819 104 L CB 1.140 43.328 42.059 0.215 0.000 1.212 104 L HN 0.697 nan 8.230 nan 0.000 0.420 105 E N 3.800 124.254 120.200 0.422 0.000 2.281 105 E HA 0.497 4.847 4.350 -0.000 0.000 0.262 105 E C -1.155 175.621 176.600 0.293 0.000 0.933 105 E CA -1.033 55.602 56.400 0.392 0.000 0.809 105 E CB 2.220 32.100 29.700 0.300 0.000 1.242 105 E HN 0.552 nan 8.360 nan 0.000 0.418 106 L N 1.634 122.779 121.223 -0.130 0.000 2.375 106 L HA 0.322 4.662 4.340 -0.000 0.000 0.271 106 L C -0.087 176.723 176.870 -0.099 0.000 1.107 106 L CA -0.191 54.393 54.840 -0.428 0.000 0.806 106 L CB 0.756 42.363 42.059 -0.754 0.000 1.146 106 L HN 0.291 nan 8.230 nan 0.000 0.447 107 K N 2.456 122.794 120.400 -0.104 0.000 2.098 107 K HA 0.651 4.971 4.320 -0.000 0.000 0.258 107 K C -0.828 175.598 176.600 -0.291 0.000 0.973 107 K CA -0.609 55.635 56.287 -0.072 0.000 0.898 107 K CB 1.683 34.200 32.500 0.028 0.000 1.057 107 K HN 0.533 nan 8.250 nan 0.000 0.447 108 R N -0.370 119.806 120.500 -0.540 0.000 2.747 108 R HA 0.637 4.977 4.340 -0.000 0.000 0.272 108 R C -1.486 174.545 176.300 -0.449 0.000 1.032 108 R CA -1.123 54.669 56.100 -0.514 0.000 0.896 108 R CB 0.698 30.638 30.300 -0.600 0.000 1.253 108 R HN 0.546 nan 8.270 nan 0.000 0.461 109 A N 0.849 123.540 122.820 -0.216 0.000 2.366 109 A HA 0.292 4.611 4.320 -0.000 0.000 0.249 109 A C -0.609 177.026 177.584 0.086 0.000 1.084 109 A CA -0.293 51.724 52.037 -0.033 0.000 0.794 109 A CB -0.033 18.963 19.000 -0.006 0.000 1.034 109 A HN 0.674 nan 8.150 nan 0.000 0.491 110 D N 0.257 120.798 120.400 0.235 0.000 2.443 110 D HA 0.456 5.096 4.640 -0.000 0.000 0.239 110 D C 0.058 176.529 176.300 0.285 0.000 1.136 110 D CA 1.431 55.653 54.000 0.370 0.000 0.879 110 D CB 0.933 41.894 40.800 0.268 0.000 1.195 110 D HN 0.766 nan 8.370 nan 0.000 0.443 111 A N 0.904 123.944 122.820 0.366 0.000 2.459 111 A HA 0.682 5.002 4.320 -0.000 0.000 0.296 111 A C -0.596 177.127 177.584 0.232 0.000 1.039 111 A CA -0.704 51.481 52.037 0.247 0.000 0.698 111 A CB 1.474 20.590 19.000 0.193 0.000 1.261 111 A HN 0.542 nan 8.150 nan 0.000 0.405 112 A N 3.668 126.576 122.820 0.146 0.000 2.388 112 A HA 0.743 5.063 4.320 -0.000 0.000 0.257 112 A C -2.154 175.456 177.584 0.045 0.000 1.095 112 A CA -1.302 50.773 52.037 0.063 0.000 0.791 112 A CB -0.262 18.779 19.000 0.068 0.000 1.029 112 A HN 0.617 nan 8.150 nan 0.000 0.489 113 P HA 0.210 nan 4.420 nan 0.000 0.274 113 P C -0.541 176.790 177.300 0.052 0.000 1.237 113 P CA 0.003 63.145 63.100 0.070 0.000 0.793 113 P CB 0.694 32.339 31.700 -0.090 0.000 0.977 114 T N 1.357 115.966 114.554 0.092 0.000 2.753 114 T HA 0.315 4.665 4.350 -0.000 0.000 0.297 114 T C 0.064 174.816 174.700 0.088 0.000 0.981 114 T CA -0.337 61.805 62.100 0.071 0.000 0.956 114 T CB 0.312 69.224 68.868 0.072 0.000 0.936 114 T HN 0.083 nan 8.240 nan 0.000 0.463 115 V N 3.458 123.404 119.914 0.053 0.000 2.427 115 V HA 0.613 4.733 4.120 -0.000 0.000 0.286 115 V C 0.154 176.287 176.094 0.065 0.000 1.034 115 V CA -0.579 61.752 62.300 0.051 0.000 0.893 115 V CB 1.723 33.532 31.823 -0.024 0.000 0.982 115 V HN 0.900 nan 8.190 nan 0.000 0.452 116 S N 4.483 120.262 115.700 0.131 0.000 2.571 116 S HA 0.679 5.149 4.470 -0.000 0.000 0.284 116 S C -0.718 173.895 174.600 0.023 0.000 1.128 116 S CA -0.385 57.861 58.200 0.076 0.000 0.970 116 S CB 1.861 65.246 63.200 0.309 0.000 1.039 116 S HN 0.685 nan 8.310 nan 0.000 0.485 117 I N 2.702 123.135 120.570 -0.227 0.000 2.603 117 I HA 0.709 4.878 4.170 -0.000 0.000 0.300 117 I C -1.899 173.949 176.117 -0.449 0.000 1.017 117 I CA -0.943 60.303 61.300 -0.091 0.000 1.098 117 I CB 0.943 39.006 38.000 0.106 0.000 1.279 117 I HN 0.537 nan 8.210 nan 0.000 0.437 118 F N 7.163 127.109 119.950 -0.007 0.000 2.539 118 F HA 0.549 5.076 4.527 -0.000 0.000 0.318 118 F C -2.278 173.377 175.800 -0.243 0.000 1.135 118 F CA -2.191 55.721 58.000 -0.146 0.000 0.915 118 F CB 1.460 40.383 39.000 -0.128 0.000 1.176 118 F HN 0.239 nan 8.300 nan 0.000 0.440 119 P HA 0.245 nan 4.420 nan 0.000 0.274 119 P C -2.676 174.465 177.300 -0.266 0.000 1.246 119 P CA -1.547 61.230 63.100 -0.539 0.000 0.795 119 P CB 0.204 31.340 31.700 -0.941 0.000 1.006 120 P HA -0.012 nan 4.420 nan 0.000 0.266 120 P C 0.281 177.459 177.300 -0.203 0.000 1.193 120 P CA 0.429 63.327 63.100 -0.336 0.000 0.770 120 P CB 0.102 31.443 31.700 -0.599 0.000 0.836 121 S N 0.443 116.058 115.700 -0.142 0.000 2.601 121 S HA 0.145 4.615 4.470 -0.000 0.000 0.271 121 S C 1.465 176.020 174.600 -0.074 0.000 1.305 121 S CA 0.194 58.342 58.200 -0.086 0.000 1.022 121 S CB 0.688 63.849 63.200 -0.065 0.000 0.940 121 S HN 0.477 nan 8.310 nan 0.000 0.525 122 S N 1.420 117.095 115.700 -0.042 0.000 2.399 122 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 122 S C 1.353 175.938 174.600 -0.025 0.000 1.022 122 S CA 1.215 59.402 58.200 -0.022 0.000 0.983 122 S CB -0.792 62.404 63.200 -0.006 0.000 0.803 122 S HN 0.812 nan 8.310 nan 0.000 0.480 123 E N 1.439 121.621 120.200 -0.030 0.000 2.051 123 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 123 E C 2.280 178.859 176.600 -0.036 0.000 0.991 123 E CA 1.512 57.895 56.400 -0.028 0.000 0.799 123 E CB -0.356 29.328 29.700 -0.028 0.000 0.748 123 E HN 0.780 nan 8.360 nan 0.000 0.449 124 Q N 0.270 120.038 119.800 -0.053 0.000 2.124 124 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 124 Q C 2.074 178.039 176.000 -0.058 0.000 0.977 124 Q CA 0.981 56.746 55.803 -0.064 0.000 0.850 124 Q CB -0.046 28.636 28.738 -0.094 0.000 0.901 124 Q HN 0.308 nan 8.270 nan 0.000 0.429 125 L N 0.494 121.683 121.223 -0.057 0.000 2.046 125 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 125 L C 2.702 179.567 176.870 -0.009 0.000 1.077 125 L CA 1.713 56.535 54.840 -0.031 0.000 0.747 125 L CB -0.893 41.163 42.059 -0.005 0.000 0.896 125 L HN 0.439 nan 8.230 nan 0.000 0.432 126 T N -3.660 110.888 114.554 -0.010 0.000 3.025 126 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 126 T C 1.698 176.394 174.700 -0.006 0.000 1.126 126 T CA 1.136 63.234 62.100 -0.003 0.000 1.105 126 T CB -0.347 68.518 68.868 -0.004 0.000 0.884 126 T HN 0.439 nan 8.240 nan 0.000 0.522 127 S N -0.437 115.255 115.700 -0.014 0.000 2.556 127 S HA 0.511 4.981 4.470 -0.000 0.000 0.216 127 S C 1.847 176.440 174.600 -0.012 0.000 0.970 127 S CA 0.321 58.512 58.200 -0.014 0.000 0.912 127 S CB -0.286 62.901 63.200 -0.021 0.000 0.790 127 S HN 1.160 nan 8.310 nan 0.000 0.504 128 G N 0.031 108.826 108.800 -0.008 0.000 2.213 128 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.236 128 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.236 128 G C 0.377 175.272 174.900 -0.007 0.000 0.991 128 G CA -0.223 44.876 45.100 -0.001 0.000 0.629 128 G HN 1.131 nan 8.290 nan 0.000 0.517 129 G N -0.686 108.096 108.800 -0.029 0.000 2.509 129 G HA2 0.862 4.822 3.960 -0.000 0.000 0.328 129 G HA3 0.862 4.822 3.960 -0.000 0.000 0.328 129 G C -0.386 174.457 174.900 -0.095 0.000 1.194 129 G CA -0.031 45.040 45.100 -0.050 0.000 0.967 129 G HN 1.664 nan 8.290 nan 0.000 0.488 130 A N 0.315 123.052 122.820 -0.138 0.000 2.530 130 A HA 0.682 5.001 4.320 -0.000 0.000 0.279 130 A C -0.410 177.002 177.584 -0.287 0.000 1.109 130 A CA -0.438 51.433 52.037 -0.278 0.000 0.763 130 A CB 1.189 19.959 19.000 -0.383 0.000 1.257 130 A HN 0.708 nan 8.150 nan 0.000 0.424 131 S N 1.002 116.536 115.700 -0.276 0.000 2.449 131 S HA 0.592 5.062 4.470 -0.000 0.000 0.310 131 S C -0.173 174.267 174.600 -0.266 0.000 1.096 131 S CA -0.499 57.551 58.200 -0.250 0.000 1.095 131 S CB 1.491 64.583 63.200 -0.180 0.000 1.007 131 S HN 0.655 nan 8.310 nan 0.000 0.474 132 V N 4.008 123.750 119.914 -0.287 0.000 2.394 132 V HA 0.453 4.573 4.120 -0.000 0.000 0.282 132 V C -0.154 175.906 176.094 -0.056 0.000 1.031 132 V CA -0.641 61.571 62.300 -0.146 0.000 0.881 132 V CB 1.358 33.116 31.823 -0.108 0.000 0.982 132 V HN 0.655 nan 8.190 nan 0.000 0.451 133 V N 3.891 123.857 119.914 0.088 0.000 2.483 133 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 133 V C -0.176 176.015 176.094 0.162 0.000 1.035 133 V CA -0.455 61.863 62.300 0.029 0.000 0.896 133 V CB 1.804 33.450 31.823 -0.295 0.000 0.986 133 V HN 1.009 nan 8.190 nan 0.000 0.447 134 c N 5.957 124.606 118.600 0.081 0.000 2.431 134 c HA 0.748 5.318 4.570 -0.000 0.000 0.321 134 c C -0.963 173.062 174.090 -0.109 0.000 1.202 134 c CA -0.665 55.672 56.329 0.012 0.000 1.398 134 c CB 0.117 42.586 42.510 -0.068 0.000 2.047 134 c HN 0.681 nan 8.230 nan 0.000 0.465 135 F N 5.844 125.906 119.950 0.187 0.000 2.436 135 F HA 0.674 5.201 4.527 -0.000 0.000 0.340 135 F C -0.116 175.728 175.800 0.072 0.000 1.113 135 F CA -0.979 57.091 58.000 0.116 0.000 1.022 135 F CB 1.419 40.508 39.000 0.149 0.000 1.128 135 F HN 0.245 nan 8.300 nan 0.000 0.466 136 L N 4.114 125.488 121.223 0.252 0.000 2.356 136 L HA 0.359 4.699 4.340 -0.000 0.000 0.264 136 L C -0.503 176.580 176.870 0.355 0.000 1.029 136 L CA -0.366 54.581 54.840 0.178 0.000 0.897 136 L CB 0.565 42.612 42.059 -0.020 0.000 1.256 136 L HN 0.512 nan 8.230 nan 0.000 0.444 137 N N 2.142 121.000 118.700 0.264 0.000 2.443 137 N HA 0.367 5.107 4.740 -0.000 0.000 0.295 137 N C -0.488 175.119 175.510 0.161 0.000 1.076 137 N CA -0.868 52.289 53.050 0.179 0.000 0.919 137 N CB 0.688 39.218 38.487 0.073 0.000 1.176 137 N HN 0.441 nan 8.380 nan 0.000 0.487 138 N N 0.714 119.423 118.700 0.015 0.000 2.671 138 N HA -0.202 4.538 4.740 -0.000 0.000 0.261 138 N C -1.521 174.032 175.510 0.071 0.000 1.053 138 N CA 0.768 53.798 53.050 -0.034 0.000 0.732 138 N CB -1.354 37.127 38.487 -0.010 0.000 0.887 138 N HN 0.417 nan 8.380 nan 0.000 0.546 139 F N -1.955 118.037 119.950 0.069 0.000 2.594 139 F HA 0.865 5.392 4.527 -0.000 0.000 0.335 139 F C -0.269 175.691 175.800 0.265 0.000 1.058 139 F CA -1.458 56.565 58.000 0.037 0.000 0.981 139 F CB 1.425 40.288 39.000 -0.227 0.000 1.289 139 F HN 0.035 nan 8.300 nan 0.000 0.490 140 Y N 1.542 122.103 120.300 0.436 0.000 2.474 140 Y HA 0.435 4.985 4.550 -0.000 0.000 0.326 140 Y C -2.948 173.280 175.900 0.546 0.000 1.160 140 Y CA -2.108 56.270 58.100 0.462 0.000 1.056 140 Y CB 2.340 40.958 38.460 0.263 0.000 1.330 140 Y HN 0.537 nan 8.280 nan 0.000 0.447 141 P HA 0.069 nan 4.420 nan 0.000 0.275 141 P C -0.137 177.162 177.300 -0.002 0.000 1.270 141 P CA -0.021 62.677 63.100 -0.669 0.000 0.791 141 P CB 1.262 32.660 31.700 -0.504 0.000 1.089 142 K N -0.305 119.896 120.400 -0.331 0.000 2.147 142 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 142 K C -0.173 176.553 176.600 0.210 0.000 1.049 142 K CA 1.079 57.217 56.287 -0.249 0.000 0.936 142 K CB -0.600 31.345 32.500 -0.925 0.000 0.722 142 K HN 0.478 nan 8.250 nan 0.000 0.446 143 D N 0.753 121.182 120.400 0.050 0.000 2.450 143 D HA 0.158 4.798 4.640 -0.000 0.000 0.247 143 D C -0.296 176.131 176.300 0.213 0.000 1.162 143 D CA 0.618 54.659 54.000 0.069 0.000 0.879 143 D CB 0.919 41.686 40.800 -0.054 0.000 1.163 143 D HN 0.146 nan 8.370 nan 0.000 0.472 144 I N 1.390 122.112 120.570 0.254 0.000 2.882 144 I HA 0.261 4.431 4.170 -0.000 0.000 0.298 144 I C -1.768 174.454 176.117 0.175 0.000 1.462 144 I CA -0.794 60.611 61.300 0.175 0.000 1.000 144 I CB 1.830 39.790 38.000 -0.067 0.000 1.340 144 I HN 0.271 nan 8.210 nan 0.000 0.462 145 N N 4.489 123.226 118.700 0.063 0.000 2.238 145 N HA 0.606 5.346 4.740 -0.000 0.000 0.302 145 N C -1.668 173.830 175.510 -0.019 0.000 1.072 145 N CA -0.342 52.742 53.050 0.057 0.000 0.792 145 N CB 3.065 41.574 38.487 0.036 0.000 1.425 145 N HN 0.331 nan 8.380 nan 0.000 0.478 146 V N 1.143 121.049 119.914 -0.013 0.000 2.638 146 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 146 V C -1.057 174.994 176.094 -0.070 0.000 1.052 146 V CA -0.622 61.614 62.300 -0.106 0.000 0.885 146 V CB 1.853 33.577 31.823 -0.165 0.000 0.999 146 V HN 0.633 nan 8.190 nan 0.000 0.424 147 K N 5.641 125.957 120.400 -0.140 0.000 2.324 147 K HA 0.518 4.838 4.320 -0.000 0.000 0.253 147 K C -1.822 174.707 176.600 -0.119 0.000 0.932 147 K CA -0.653 55.605 56.287 -0.049 0.000 0.799 147 K CB 1.648 34.134 32.500 -0.024 0.000 1.154 147 K HN 0.731 nan 8.250 nan 0.000 0.425 148 W N 2.947 124.245 121.300 -0.005 0.000 2.496 148 W HA 0.430 5.090 4.660 -0.000 0.000 0.327 148 W C -0.312 176.191 176.519 -0.027 0.000 1.086 148 W CA -0.496 56.847 57.345 -0.003 0.000 1.222 148 W CB 1.579 31.049 29.460 0.017 0.000 1.304 148 W HN 0.302 nan 8.180 nan 0.000 0.547 149 K N 3.455 123.977 120.400 0.205 0.000 2.443 149 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 149 K C -1.127 175.459 176.600 -0.023 0.000 0.933 149 K CA -0.735 55.583 56.287 0.052 0.000 0.792 149 K CB 2.077 34.568 32.500 -0.015 0.000 1.185 149 K HN 0.338 nan 8.250 nan 0.000 0.425 150 I N 2.694 123.178 120.570 -0.144 0.000 2.378 150 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 150 I C -0.315 175.603 176.117 -0.333 0.000 0.992 150 I CA -0.411 60.654 61.300 -0.392 0.000 1.154 150 I CB 1.609 39.316 38.000 -0.488 0.000 1.315 150 I HN 0.690 nan 8.210 nan 0.000 0.448 151 D N 5.450 125.640 120.400 -0.350 0.000 2.737 151 D HA -0.218 4.422 4.640 -0.000 0.000 0.233 151 D C 1.137 177.363 176.300 -0.123 0.000 1.155 151 D CA 1.647 55.535 54.000 -0.187 0.000 0.667 151 D CB -0.813 39.941 40.800 -0.075 0.000 1.060 151 D HN 1.147 nan 8.370 nan 0.000 0.427 152 G N -1.697 107.028 108.800 -0.124 0.000 2.225 152 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 152 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 152 G C 0.357 175.219 174.900 -0.063 0.000 0.988 152 G CA 0.447 45.500 45.100 -0.079 0.000 0.625 152 G HN 0.563 nan 8.290 nan 0.000 0.527 153 S N 0.496 116.150 115.700 -0.076 0.000 2.451 153 S HA 0.528 4.998 4.470 -0.000 0.000 0.301 153 S C 0.010 174.586 174.600 -0.040 0.000 1.116 153 S CA -0.434 57.733 58.200 -0.053 0.000 1.093 153 S CB 2.115 65.282 63.200 -0.055 0.000 1.017 153 S HN 0.548 nan 8.310 nan 0.000 0.482 154 E N 1.703 121.896 120.200 -0.012 0.000 2.452 154 E HA 0.075 4.425 4.350 -0.000 0.000 0.261 154 E C -0.131 176.482 176.600 0.022 0.000 0.987 154 E CA -0.099 56.313 56.400 0.019 0.000 0.926 154 E CB 0.458 30.173 29.700 0.024 0.000 0.934 154 E HN 0.350 nan 8.360 nan 0.000 0.452 155 R N 3.279 123.816 120.500 0.061 0.000 2.473 155 R HA 0.142 4.482 4.340 -0.000 0.000 0.303 155 R C -0.285 176.062 176.300 0.078 0.000 1.002 155 R CA -0.120 56.006 56.100 0.043 0.000 0.884 155 R CB 0.937 31.248 30.300 0.018 0.000 1.173 155 R HN 0.677 nan 8.270 nan 0.000 0.464 156 Q N 1.503 121.334 119.800 0.053 0.000 2.391 156 Q HA 0.179 4.519 4.340 -0.000 0.000 0.211 156 Q C 0.007 176.028 176.000 0.036 0.000 0.908 156 Q CA 0.028 55.870 55.803 0.065 0.000 0.920 156 Q CB 0.415 29.187 28.738 0.057 0.000 1.056 156 Q HN 0.490 nan 8.270 nan 0.000 0.523 157 N N 0.227 118.933 118.700 0.011 0.000 2.520 157 N HA 0.074 4.814 4.740 -0.000 0.000 0.273 157 N C 0.482 175.970 175.510 -0.037 0.000 1.155 157 N CA 1.223 54.270 53.050 -0.005 0.000 0.967 157 N CB 1.114 39.599 38.487 -0.003 0.000 1.092 157 N HN 0.386 nan 8.380 nan 0.000 0.457 158 G N 1.619 110.396 108.800 -0.039 0.000 2.141 158 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 158 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 158 G C -0.280 174.551 174.900 -0.115 0.000 0.982 158 G CA 0.189 45.246 45.100 -0.072 0.000 0.662 158 G HN 0.499 nan 8.290 nan 0.000 0.527 159 V N 1.330 121.198 119.914 -0.078 0.000 2.394 159 V HA 0.713 4.833 4.120 -0.000 0.000 0.282 159 V C 0.522 176.625 176.094 0.016 0.000 1.031 159 V CA -0.517 61.742 62.300 -0.069 0.000 0.881 159 V CB 1.657 33.497 31.823 0.028 0.000 0.982 159 V HN 0.303 nan 8.190 nan 0.000 0.451 160 L N 5.213 126.448 121.223 0.020 0.000 2.385 160 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 160 L C -0.349 176.570 176.870 0.083 0.000 0.990 160 L CA -0.365 54.509 54.840 0.057 0.000 0.821 160 L CB 2.044 44.122 42.059 0.031 0.000 1.279 160 L HN 0.647 nan 8.230 nan 0.000 0.412 161 N N 0.999 119.769 118.700 0.116 0.000 2.319 161 N HA 0.642 5.382 4.740 -0.000 0.000 0.305 161 N C -1.271 174.315 175.510 0.126 0.000 1.103 161 N CA -0.564 52.523 53.050 0.063 0.000 0.815 161 N CB 2.302 40.831 38.487 0.070 0.000 1.288 161 N HN 0.413 nan 8.380 nan 0.000 0.493 162 S N 1.028 116.731 115.700 0.004 0.000 2.572 162 S HA 0.402 4.872 4.470 -0.000 0.000 0.274 162 S C -1.886 172.778 174.600 0.107 0.000 1.150 162 S CA -0.686 57.622 58.200 0.181 0.000 0.944 162 S CB 0.782 64.065 63.200 0.139 0.000 1.071 162 S HN 0.505 nan 8.310 nan 0.000 0.479 163 W N 3.575 124.956 121.300 0.135 0.000 2.551 163 W HA 0.368 5.028 4.660 -0.000 0.000 0.330 163 W C 0.634 177.229 176.519 0.128 0.000 1.063 163 W CA -0.709 56.728 57.345 0.155 0.000 1.222 163 W CB 2.006 31.555 29.460 0.148 0.000 1.349 163 W HN 0.809 nan 8.180 nan 0.000 0.536 164 T N -0.893 113.851 114.554 0.317 0.000 2.849 164 T HA 0.187 4.537 4.350 -0.000 0.000 0.284 164 T C 0.116 174.971 174.700 0.259 0.000 1.004 164 T CA -0.684 61.539 62.100 0.204 0.000 1.021 164 T CB 1.530 70.452 68.868 0.091 0.000 1.013 164 T HN 0.207 nan 8.240 nan 0.000 0.527 165 D N 0.487 120.987 120.400 0.168 0.000 2.398 165 D HA 0.107 4.747 4.640 -0.000 0.000 0.247 165 D C 0.395 176.722 176.300 0.046 0.000 1.227 165 D CA -0.305 53.800 54.000 0.175 0.000 0.980 165 D CB 0.476 41.342 40.800 0.109 0.000 1.106 165 D HN 0.711 nan 8.370 nan 0.000 0.493 166 Q N 0.822 120.582 119.800 -0.068 0.000 2.315 166 Q HA -0.069 4.271 4.340 -0.000 0.000 0.289 166 Q C -0.246 175.578 176.000 -0.293 0.000 1.044 166 Q CA 0.156 55.642 55.803 -0.529 0.000 0.920 166 Q CB 0.562 29.020 28.738 -0.466 0.000 1.214 166 Q HN 0.304 nan 8.270 nan 0.000 0.392 167 D N 2.016 122.213 120.400 -0.339 0.000 2.383 167 D HA -0.033 4.607 4.640 -0.000 0.000 0.252 167 D C 0.544 176.740 176.300 -0.174 0.000 1.166 167 D CA 0.248 54.126 54.000 -0.203 0.000 0.879 167 D CB 0.947 41.631 40.800 -0.194 0.000 1.164 167 D HN 0.725 nan 8.370 nan 0.000 0.462 168 S N 3.337 118.970 115.700 -0.112 0.000 2.515 168 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 168 S C 1.344 175.889 174.600 -0.091 0.000 0.987 168 S CA 0.463 58.608 58.200 -0.090 0.000 0.936 168 S CB 0.189 63.366 63.200 -0.039 0.000 0.766 168 S HN 0.474 nan 8.310 nan 0.000 0.528 169 K N 1.270 121.614 120.400 -0.092 0.000 2.166 169 K HA 0.038 4.358 4.320 -0.000 0.000 0.201 169 K C 0.792 177.333 176.600 -0.097 0.000 1.052 169 K CA 1.241 57.480 56.287 -0.080 0.000 0.969 169 K CB 0.027 32.488 32.500 -0.065 0.000 0.761 169 K HN 0.587 nan 8.250 nan 0.000 0.459 170 D N -1.713 118.614 120.400 -0.121 0.000 2.539 170 D HA 0.087 4.727 4.640 -0.000 0.000 0.232 170 D C -0.184 176.011 176.300 -0.175 0.000 1.256 170 D CA -0.144 53.779 54.000 -0.128 0.000 0.810 170 D CB 0.539 41.280 40.800 -0.098 0.000 1.090 170 D HN -0.130 nan 8.370 nan 0.000 0.519 171 S N -0.774 114.798 115.700 -0.214 0.000 3.270 171 S HA -0.201 4.269 4.470 -0.000 0.000 0.293 171 S C 0.724 175.158 174.600 -0.275 0.000 1.278 171 S CA 1.310 59.346 58.200 -0.272 0.000 1.038 171 S CB -2.503 60.517 63.200 -0.300 0.000 1.218 171 S HN 0.869 nan 8.310 nan 0.000 0.659 172 T N -1.173 113.234 114.554 -0.245 0.000 2.862 172 T HA 0.708 5.058 4.350 -0.000 0.000 0.276 172 T C -0.137 174.265 174.700 -0.497 0.000 0.974 172 T CA -0.520 61.466 62.100 -0.189 0.000 0.966 172 T CB 0.819 69.621 68.868 -0.110 0.000 1.072 172 T HN 0.186 nan 8.240 nan 0.000 0.538 173 Y N -0.887 119.224 120.300 -0.314 0.000 2.587 173 Y HA 0.675 5.225 4.550 -0.000 0.000 0.337 173 Y C 0.587 175.970 175.900 -0.861 0.000 1.065 173 Y CA -0.814 57.005 58.100 -0.468 0.000 1.126 173 Y CB 2.536 40.748 38.460 -0.414 0.000 1.279 173 Y HN 0.789 nan 8.280 nan 0.000 0.489 174 S N 1.939 117.443 115.700 -0.327 0.000 2.618 174 S HA 0.691 5.161 4.470 -0.000 0.000 0.277 174 S C -1.516 173.129 174.600 0.074 0.000 1.138 174 S CA -0.871 57.240 58.200 -0.149 0.000 0.844 174 S CB 2.130 65.298 63.200 -0.053 0.000 1.127 174 S HN 0.596 nan 8.310 nan 0.000 0.474 175 M N 1.948 121.654 119.600 0.177 0.000 2.470 175 M HA 0.530 5.010 4.480 -0.000 0.000 0.285 175 M C -1.772 174.528 176.300 -0.000 0.000 1.213 175 M CA -0.357 54.871 55.300 -0.120 0.000 0.901 175 M CB 2.170 34.431 32.600 -0.565 0.000 1.718 175 M HN 0.675 nan 8.290 nan 0.000 0.469 176 S N 1.775 117.453 115.700 -0.037 0.000 2.473 176 S HA 0.665 5.135 4.470 -0.000 0.000 0.307 176 S C -1.278 173.314 174.600 -0.013 0.000 1.094 176 S CA -0.336 57.920 58.200 0.092 0.000 1.070 176 S CB 1.472 64.799 63.200 0.213 0.000 1.019 176 S HN 0.687 nan 8.310 nan 0.000 0.480 177 S N 3.267 118.991 115.700 0.041 0.000 2.605 177 S HA 0.668 5.137 4.470 -0.000 0.000 0.308 177 S C -1.008 173.763 174.600 0.284 0.000 1.113 177 S CA -0.395 57.908 58.200 0.172 0.000 1.049 177 S CB 1.086 64.433 63.200 0.246 0.000 1.001 177 S HN 0.731 nan 8.310 nan 0.000 0.480 178 T N 5.142 119.771 114.554 0.126 0.000 2.792 178 T HA 0.458 4.807 4.350 -0.000 0.000 0.280 178 T C -0.968 173.561 174.700 -0.285 0.000 0.990 178 T CA -0.419 61.649 62.100 -0.053 0.000 0.960 178 T CB 1.091 69.913 68.868 -0.077 0.000 0.939 178 T HN 0.547 nan 8.240 nan 0.000 0.439 179 L N 4.033 124.853 121.223 -0.671 0.000 2.265 179 L HA 0.590 4.930 4.340 -0.000 0.000 0.289 179 L C -0.273 176.328 176.870 -0.450 0.000 1.033 179 L CA 0.186 54.548 54.840 -0.796 0.000 0.814 179 L CB 0.907 42.077 42.059 -1.482 0.000 1.203 179 L HN 0.544 nan 8.230 nan 0.000 0.423 180 T N 6.530 120.916 114.554 -0.279 0.000 2.794 180 T HA 0.728 5.078 4.350 -0.000 0.000 0.280 180 T C -0.276 174.345 174.700 -0.132 0.000 0.987 180 T CA -0.267 61.720 62.100 -0.189 0.000 0.993 180 T CB 0.914 69.703 68.868 -0.131 0.000 0.939 180 T HN 0.507 nan 8.240 nan 0.000 0.449 181 L N 1.442 122.604 121.223 -0.101 0.000 2.322 181 L HA 0.645 4.985 4.340 -0.000 0.000 0.252 181 L C 0.612 177.478 176.870 -0.007 0.000 1.055 181 L CA -1.440 53.385 54.840 -0.026 0.000 0.849 181 L CB 1.894 43.980 42.059 0.045 0.000 1.446 181 L HN 0.610 nan 8.230 nan 0.000 0.416 182 T N -3.234 111.342 114.554 0.037 0.000 2.882 182 T HA 0.153 4.503 4.350 -0.000 0.000 0.287 182 T C 0.765 175.516 174.700 0.085 0.000 1.014 182 T CA -0.556 61.569 62.100 0.041 0.000 1.049 182 T CB 1.525 70.421 68.868 0.047 0.000 1.001 182 T HN 0.741 nan 8.240 nan 0.000 0.525 183 K N 0.673 121.115 120.400 0.070 0.000 2.063 183 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 183 K C 1.311 178.010 176.600 0.164 0.000 1.048 183 K CA 1.890 58.250 56.287 0.122 0.000 0.928 183 K CB -0.289 32.257 32.500 0.077 0.000 0.713 183 K HN 0.633 nan 8.250 nan 0.000 0.442 184 D N 0.657 121.121 120.400 0.106 0.000 2.097 184 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 184 D C 1.795 178.162 176.300 0.111 0.000 0.989 184 D CA 1.194 55.246 54.000 0.088 0.000 0.827 184 D CB -0.161 40.672 40.800 0.055 0.000 0.966 184 D HN 0.464 nan 8.370 nan 0.000 0.456 185 E N -0.659 119.626 120.200 0.143 0.000 2.153 185 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 185 E C 1.979 178.771 176.600 0.319 0.000 0.988 185 E CA 0.575 57.097 56.400 0.204 0.000 0.811 185 E CB -0.064 29.744 29.700 0.179 0.000 0.746 185 E HN 0.284 nan 8.360 nan 0.000 0.466 186 Y N 1.547 121.948 120.300 0.168 0.000 2.184 186 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 186 Y C 1.897 177.931 175.900 0.222 0.000 1.129 186 Y CA 1.571 59.790 58.100 0.199 0.000 1.144 186 Y CB 0.053 38.536 38.460 0.039 0.000 0.995 186 Y HN -0.003 nan 8.280 nan 0.000 0.513 187 E N 0.326 120.525 120.200 -0.002 0.000 2.338 187 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 187 E C 2.022 178.564 176.600 -0.097 0.000 1.007 187 E CA 0.744 57.087 56.400 -0.095 0.000 0.849 187 E CB -0.297 29.412 29.700 0.015 0.000 0.774 187 E HN 0.459 nan 8.360 nan 0.000 0.506 188 R N 0.031 120.493 120.500 -0.064 0.000 2.307 188 R HA -0.016 4.324 4.340 -0.000 0.000 0.199 188 R C 0.444 176.444 176.300 -0.500 0.000 1.000 188 R CA 0.538 56.506 56.100 -0.220 0.000 1.023 188 R CB 0.251 30.436 30.300 -0.191 0.000 0.908 188 R HN 0.148 nan 8.270 nan 0.000 0.473 189 H N -2.720 116.313 119.070 -0.062 0.000 2.949 189 H HA 0.142 4.698 4.556 -0.000 0.000 0.356 189 H C -0.345 174.901 175.328 -0.137 0.000 1.212 189 H CA -0.728 55.245 56.048 -0.125 0.000 1.136 189 H CB 1.828 31.465 29.762 -0.208 0.000 1.869 189 H HN -0.092 nan 8.280 nan 0.000 0.556 190 N N -0.147 118.508 118.700 -0.075 0.000 2.612 190 N HA -0.073 4.667 4.740 -0.000 0.000 0.224 190 N C -0.223 175.203 175.510 -0.140 0.000 1.051 190 N CA 0.355 53.368 53.050 -0.062 0.000 0.889 190 N CB 0.602 39.060 38.487 -0.048 0.000 1.449 190 N HN 0.444 nan 8.380 nan 0.000 0.442 191 S N -0.464 115.046 115.700 -0.317 0.000 2.462 191 S HA 0.451 4.921 4.470 -0.000 0.000 0.294 191 S C -1.230 172.973 174.600 -0.662 0.000 1.144 191 S CA -0.605 57.385 58.200 -0.352 0.000 1.088 191 S CB 0.634 63.706 63.200 -0.213 0.000 1.009 191 S HN 0.193 nan 8.310 nan 0.000 0.484 192 Y N 1.174 121.193 120.300 -0.468 0.000 2.350 192 Y HA 0.526 5.076 4.550 -0.000 0.000 0.338 192 Y C 0.358 176.131 175.900 -0.211 0.000 0.961 192 Y CA -0.581 57.316 58.100 -0.337 0.000 1.100 192 Y CB 2.596 40.734 38.460 -0.537 0.000 1.179 192 Y HN 0.717 nan 8.280 nan 0.000 0.454 193 T N 2.402 117.011 114.554 0.092 0.000 2.861 193 T HA 0.344 4.694 4.350 -0.000 0.000 0.287 193 T C -1.347 173.270 174.700 -0.137 0.000 1.003 193 T CA -0.582 61.514 62.100 -0.007 0.000 0.977 193 T CB 1.257 70.089 68.868 -0.060 0.000 0.996 193 T HN 0.724 nan 8.240 nan 0.000 0.448 194 c N 3.588 121.973 118.600 -0.358 0.000 2.298 194 c HA 0.610 5.180 4.570 -0.000 0.000 0.323 194 c C -0.335 173.504 174.090 -0.418 0.000 1.284 194 c CA -0.393 55.478 56.329 -0.763 0.000 1.577 194 c CB -0.566 41.479 42.510 -0.775 0.000 2.249 194 c HN 0.942 nan 8.230 nan 0.000 0.497 195 E N 3.602 123.567 120.200 -0.390 0.000 2.191 195 E HA 0.602 4.952 4.350 -0.000 0.000 0.263 195 E C -0.769 175.703 176.600 -0.213 0.000 0.881 195 E CA -0.241 56.022 56.400 -0.228 0.000 0.757 195 E CB 1.900 31.508 29.700 -0.153 0.000 1.147 195 E HN 0.840 nan 8.360 nan 0.000 0.414 196 A N 2.852 125.571 122.820 -0.169 0.000 2.287 196 A HA 0.500 4.820 4.320 -0.000 0.000 0.317 196 A C -0.359 177.170 177.584 -0.093 0.000 1.220 196 A CA -0.548 51.396 52.037 -0.154 0.000 0.835 196 A CB 1.054 19.942 19.000 -0.186 0.000 1.180 196 A HN 0.469 nan 8.150 nan 0.000 0.500 197 T N 3.458 117.974 114.554 -0.064 0.000 2.756 197 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 197 T C -0.562 174.154 174.700 0.025 0.000 0.985 197 T CA -0.035 62.053 62.100 -0.021 0.000 0.955 197 T CB 0.135 68.990 68.868 -0.022 0.000 0.930 197 T HN 0.713 nan 8.240 nan 0.000 0.451 198 H N 2.254 121.272 119.070 -0.087 0.000 2.895 198 H HA 0.259 4.815 4.556 -0.000 0.000 0.373 198 H C 0.801 176.108 175.328 -0.034 0.000 1.174 198 H CA -0.794 55.204 56.048 -0.083 0.000 1.144 198 H CB 1.843 31.525 29.762 -0.134 0.000 1.793 198 H HN 0.635 nan 8.280 nan 0.000 0.551 199 K N 0.783 120.879 120.400 -0.507 0.000 2.442 199 K HA -0.098 4.222 4.320 -0.000 0.000 0.199 199 K C 0.890 177.429 176.600 -0.102 0.000 1.044 199 K CA 1.912 58.033 56.287 -0.277 0.000 0.941 199 K CB -0.164 32.154 32.500 -0.302 0.000 0.759 199 K HN 0.487 nan 8.250 nan 0.000 0.472 200 T N -1.537 113.052 114.554 0.058 0.000 3.113 200 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 200 T C 0.696 175.453 174.700 0.095 0.000 1.143 200 T CA 0.227 62.427 62.100 0.167 0.000 1.090 200 T CB -0.310 68.752 68.868 0.323 0.000 0.922 200 T HN 0.370 nan 8.240 nan 0.000 0.521 201 S N -0.265 115.472 115.700 0.061 0.000 2.543 201 S HA 0.394 4.864 4.470 -0.000 0.000 0.274 201 S C 0.567 175.176 174.600 0.014 0.000 1.149 201 S CA -0.223 57.997 58.200 0.034 0.000 0.866 201 S CB 1.297 64.518 63.200 0.036 0.000 1.111 201 S HN 0.207 nan 8.310 nan 0.000 0.457 202 T N -0.261 114.297 114.554 0.005 0.000 3.055 202 T HA 0.174 4.524 4.350 -0.000 0.000 0.265 202 T C 0.706 175.403 174.700 -0.005 0.000 1.111 202 T CA 0.524 62.622 62.100 -0.003 0.000 1.118 202 T CB -0.305 68.561 68.868 -0.004 0.000 0.909 202 T HN 0.546 nan 8.240 nan 0.000 0.501 203 S N 3.080 118.779 115.700 -0.002 0.000 2.480 203 S HA 0.476 4.946 4.470 -0.000 0.000 0.286 203 S C -2.536 172.056 174.600 -0.012 0.000 1.180 203 S CA -1.162 57.033 58.200 -0.008 0.000 1.075 203 S CB 1.147 64.343 63.200 -0.007 0.000 0.996 203 S HN 0.194 nan 8.310 nan 0.000 0.487 204 P HA 0.097 nan 4.420 nan 0.000 0.265 204 P C -0.661 176.614 177.300 -0.042 0.000 1.193 204 P CA -0.157 62.921 63.100 -0.037 0.000 0.765 204 P CB 0.266 31.938 31.700 -0.047 0.000 0.823 205 I N 3.842 124.380 120.570 -0.053 0.000 2.337 205 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 205 I C 0.389 176.459 176.117 -0.080 0.000 1.046 205 I CA -0.187 61.080 61.300 -0.055 0.000 1.324 205 I CB 0.628 38.593 38.000 -0.060 0.000 1.409 205 I HN 0.092 nan 8.210 nan 0.000 0.494 206 V N 8.207 128.081 119.914 -0.067 0.000 2.495 206 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 206 V C -0.592 175.461 176.094 -0.068 0.000 1.031 206 V CA -0.505 61.746 62.300 -0.082 0.000 0.871 206 V CB 2.093 33.876 31.823 -0.066 0.000 0.988 206 V HN 0.724 nan 8.190 nan 0.000 0.432 207 K N 3.483 123.833 120.400 -0.085 0.000 2.427 207 K HA 0.841 5.161 4.320 -0.000 0.000 0.252 207 K C -0.966 175.621 176.600 -0.022 0.000 0.931 207 K CA -0.215 56.044 56.287 -0.047 0.000 0.793 207 K CB 2.363 34.830 32.500 -0.056 0.000 1.211 207 K HN 0.848 nan 8.250 nan 0.000 0.426 208 S N 1.452 117.172 115.700 0.033 0.000 2.671 208 S HA 0.795 5.265 4.470 -0.000 0.000 0.277 208 S C -1.692 173.015 174.600 0.179 0.000 1.165 208 S CA -0.836 57.396 58.200 0.054 0.000 0.822 208 S CB 0.887 64.072 63.200 -0.025 0.000 1.150 208 S HN 0.503 nan 8.310 nan 0.000 0.479 209 F N -0.691 119.316 119.950 0.096 0.000 2.713 209 F HA 0.706 5.232 4.527 -0.000 0.000 0.311 209 F C -1.669 174.221 175.800 0.149 0.000 1.141 209 F CA -0.931 57.126 58.000 0.095 0.000 0.939 209 F CB 0.938 39.989 39.000 0.085 0.000 1.325 209 F HN 0.355 nan 8.300 nan 0.000 0.453 210 N N 1.812 120.687 118.700 0.293 0.000 2.372 210 N HA 0.327 5.067 4.740 -0.000 0.000 0.291 210 N C 0.522 176.263 175.510 0.386 0.000 1.024 210 N CA -0.726 52.430 53.050 0.176 0.000 0.873 210 N CB 2.515 41.062 38.487 0.100 0.000 1.206 210 N HN 0.897 nan 8.380 nan 0.000 0.486 211 R N 2.285 122.989 120.500 0.341 0.000 2.083 211 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 211 R C 0.361 176.780 176.300 0.199 0.000 1.137 211 R CA 1.397 57.705 56.100 0.346 0.000 0.951 211 R CB -0.054 30.324 30.300 0.130 0.000 0.851 211 R HN 0.683 nan 8.270 nan 0.000 0.434 212 N N 0.558 119.331 118.700 0.122 0.000 3.091 212 N HA 0.044 4.784 4.740 -0.000 0.000 0.301 212 N C -0.998 174.562 175.510 0.082 0.000 1.325 212 N CA -0.125 52.973 53.050 0.081 0.000 1.143 212 N CB 0.472 38.985 38.487 0.043 0.000 1.450 212 N HN 0.269 nan 8.380 nan 0.000 0.542 213 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 56.454 56.400 0.089 0.000 0.976 213 E CB 0.000 29.761 29.700 0.102 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440