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 2jk5_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 1 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 2 I N 1.009 121.563 120.570 -0.026 0.000 2.533 2 I HA 0.104 4.276 4.170 0.004 0.000 0.284 2 I C 0.104 176.202 176.117 -0.031 0.000 1.109 2 I CA -0.014 61.272 61.300 -0.023 0.000 1.412 2 I CB 0.273 38.252 38.000 -0.036 0.000 1.396 2 I HN 0.055 nan 8.210 nan 0.000 0.543 3 L N 7.301 128.518 121.223 -0.011 0.000 2.289 3 L HA 0.353 4.695 4.340 0.004 0.000 0.285 3 L C -0.740 176.129 176.870 -0.001 0.000 1.049 3 L CA -0.794 54.044 54.840 -0.003 0.000 0.804 3 L CB 1.145 43.210 42.059 0.011 0.000 1.195 3 L HN 0.357 nan 8.230 nan 0.000 0.428 4 L N 3.429 124.649 121.223 -0.004 0.000 2.295 4 L HA 0.373 4.715 4.340 0.004 0.000 0.281 4 L C 0.053 176.942 176.870 0.031 0.000 1.018 4 L CA 0.002 54.838 54.840 -0.007 0.000 0.841 4 L CB 1.390 43.413 42.059 -0.059 0.000 1.218 4 L HN 0.484 nan 8.230 nan 0.000 0.424 5 T N 3.668 118.252 114.554 0.050 0.000 2.743 5 T HA 0.430 4.782 4.350 0.004 0.000 0.293 5 T C 0.011 174.767 174.700 0.094 0.000 0.945 5 T CA -0.413 61.727 62.100 0.068 0.000 1.030 5 T CB 0.627 69.534 68.868 0.065 0.000 0.912 5 T HN 0.389 nan 8.240 nan 0.000 0.483 6 Q N 2.174 122.037 119.800 0.105 0.000 2.413 6 Q HA 0.537 4.879 4.340 0.004 0.000 0.258 6 Q C -0.706 175.372 176.000 0.129 0.000 1.037 6 Q CA -0.521 55.370 55.803 0.147 0.000 0.764 6 Q CB 1.634 30.470 28.738 0.163 0.000 1.217 6 Q HN 0.591 nan 8.270 nan 0.000 0.490 7 S N 3.001 118.776 115.700 0.125 0.000 2.614 7 S HA 0.650 5.122 4.470 0.004 0.000 0.288 7 S C -2.601 172.050 174.600 0.086 0.000 1.137 7 S CA -1.269 56.986 58.200 0.092 0.000 0.992 7 S CB 1.030 64.271 63.200 0.069 0.000 1.026 7 S HN 0.285 nan 8.310 nan 0.000 0.486 8 P HA 0.413 nan 4.420 nan 0.000 0.276 8 P C 0.410 177.763 177.300 0.088 0.000 1.244 8 P CA -0.561 62.576 63.100 0.062 0.000 0.801 8 P CB 0.652 32.374 31.700 0.036 0.000 1.006 9 A N 1.502 124.367 122.820 0.074 0.000 1.968 9 A HA 0.077 4.400 4.320 0.004 0.000 0.217 9 A C 0.902 178.539 177.584 0.089 0.000 1.169 9 A CA 1.095 53.178 52.037 0.078 0.000 0.638 9 A CB -0.573 18.463 19.000 0.059 0.000 0.812 9 A HN 0.524 nan 8.150 nan 0.000 0.446 10 I N -0.758 119.860 120.570 0.079 0.000 2.647 10 I HA 0.466 4.638 4.170 0.004 0.000 0.295 10 I C -1.549 174.606 176.117 0.062 0.000 1.078 10 I CA -0.860 60.491 61.300 0.086 0.000 1.048 10 I CB 2.175 40.218 38.000 0.072 0.000 1.239 10 I HN -0.021 nan 8.210 nan 0.000 0.421 11 L N 4.003 125.263 121.223 0.061 0.000 2.404 11 L HA 0.446 4.789 4.340 0.004 0.000 0.272 11 L C -0.558 176.312 176.870 -0.000 0.000 0.980 11 L CA -0.066 54.767 54.840 -0.012 0.000 0.836 11 L CB 1.877 43.866 42.059 -0.117 0.000 1.238 11 L HN 0.525 nan 8.230 nan 0.000 0.408 12 S N 3.080 118.779 115.700 -0.002 0.000 2.462 12 S HA 0.853 5.326 4.470 0.004 0.000 0.294 12 S C -0.607 173.983 174.600 -0.017 0.000 1.144 12 S CA -0.594 57.617 58.200 0.019 0.000 1.088 12 S CB 2.022 65.249 63.200 0.045 0.000 1.009 12 S HN 0.432 nan 8.310 nan 0.000 0.484 13 V N 2.073 121.978 119.914 -0.015 0.000 3.147 13 V HA 0.598 4.720 4.120 0.004 0.000 0.306 13 V C -0.814 175.262 176.094 -0.031 0.000 1.209 13 V CA -0.576 61.697 62.300 -0.044 0.000 1.023 13 V CB 2.662 34.430 31.823 -0.091 0.000 1.059 13 V HN 0.911 nan 8.190 nan 0.000 0.435 14 S N 4.745 120.421 115.700 -0.040 0.000 2.585 14 S HA 0.596 5.068 4.470 0.004 0.000 0.277 14 S C -2.719 171.848 174.600 -0.054 0.000 1.241 14 S CA -1.008 57.167 58.200 -0.041 0.000 1.041 14 S CB 1.443 64.623 63.200 -0.032 0.000 0.987 14 S HN 0.697 nan 8.310 nan 0.000 0.512 15 P HA 0.168 nan 4.420 nan 0.000 0.265 15 P C 0.994 178.259 177.300 -0.059 0.000 1.187 15 P CA 0.945 64.008 63.100 -0.062 0.000 0.766 15 P CB 0.136 31.798 31.700 -0.065 0.000 0.820 16 G N 0.733 109.494 108.800 -0.064 0.000 2.184 16 G HA2 -0.291 3.672 3.960 0.004 0.000 0.264 16 G HA3 -0.291 3.672 3.960 0.004 0.000 0.264 16 G C 0.295 175.152 174.900 -0.073 0.000 0.975 16 G CA 0.069 45.130 45.100 -0.065 0.000 0.642 16 G HN 0.591 nan 8.290 nan 0.000 0.536 17 E N -0.120 120.034 120.200 -0.078 0.000 2.371 17 E HA 0.487 4.839 4.350 0.004 0.000 0.257 17 E C 0.649 177.184 176.600 -0.109 0.000 1.134 17 E CA -0.858 55.491 56.400 -0.084 0.000 0.919 17 E CB 0.461 30.113 29.700 -0.081 0.000 1.025 17 E HN 0.313 nan 8.360 nan 0.000 0.438 18 R N 1.552 121.985 120.500 -0.112 0.000 2.297 18 R HA 0.343 4.686 4.340 0.004 0.000 0.308 18 R C -1.270 174.928 176.300 -0.170 0.000 1.029 18 R CA -0.376 55.643 56.100 -0.135 0.000 0.929 18 R CB 1.122 31.355 30.300 -0.112 0.000 1.046 18 R HN 0.252 nan 8.270 nan 0.000 0.461 19 V N 2.991 122.771 119.914 -0.224 0.000 2.769 19 V HA 0.520 4.642 4.120 0.004 0.000 0.312 19 V C -1.079 174.786 176.094 -0.381 0.000 1.061 19 V CA -0.351 61.749 62.300 -0.334 0.000 0.931 19 V CB 2.505 34.073 31.823 -0.425 0.000 1.010 19 V HN 0.859 nan 8.190 nan 0.000 0.433 20 S N 5.270 120.702 115.700 -0.446 0.000 2.647 20 S HA 0.663 5.135 4.470 0.004 0.000 0.300 20 S C -1.089 173.256 174.600 -0.425 0.000 1.129 20 S CA -0.274 57.722 58.200 -0.340 0.000 1.029 20 S CB 0.984 64.078 63.200 -0.176 0.000 1.007 20 S HN 0.492 nan 8.310 nan 0.000 0.484 21 F N 1.931 121.760 119.950 -0.202 0.000 2.399 21 F HA 0.581 5.111 4.527 0.004 0.000 0.334 21 F C 0.975 176.798 175.800 0.037 0.000 1.097 21 F CA -0.565 57.367 58.000 -0.114 0.000 1.076 21 F CB 1.384 40.251 39.000 -0.222 0.000 1.162 21 F HN 0.445 nan 8.300 nan 0.000 0.495 22 S N 2.290 118.188 115.700 0.331 0.000 2.509 22 S HA 0.637 5.110 4.470 0.004 0.000 0.297 22 S C -1.133 173.738 174.600 0.452 0.000 1.118 22 S CA -0.534 57.867 58.200 0.334 0.000 1.074 22 S CB 1.294 64.603 63.200 0.182 0.000 1.038 22 S HN 0.864 nan 8.310 nan 0.000 0.498 23 c N 5.661 124.539 118.600 0.462 0.000 2.446 23 c HA 0.722 5.294 4.570 0.004 0.000 0.329 23 c C -0.561 173.701 174.090 0.285 0.000 1.166 23 c CA -0.610 55.900 56.329 0.302 0.000 1.341 23 c CB 0.318 42.888 42.510 0.099 0.000 1.970 23 c HN 1.091 nan 8.230 nan 0.000 0.452 24 R N 4.664 125.274 120.500 0.185 0.000 2.437 24 R HA 0.742 5.084 4.340 0.004 0.000 0.310 24 R C -0.430 175.946 176.300 0.127 0.000 0.955 24 R CA -0.148 56.052 56.100 0.166 0.000 0.851 24 R CB 1.443 31.808 30.300 0.108 0.000 1.161 24 R HN 0.877 nan 8.270 nan 0.000 0.446 25 A N 2.354 125.270 122.820 0.160 0.000 2.310 25 A HA 0.257 4.579 4.320 0.004 0.000 0.299 25 A C 0.930 178.557 177.584 0.071 0.000 1.147 25 A CA -0.351 51.745 52.037 0.097 0.000 0.818 25 A CB 1.101 20.177 19.000 0.126 0.000 1.096 25 A HN 0.971 nan 8.150 nan 0.000 0.495 26 S N 0.843 116.569 115.700 0.043 0.000 2.515 26 S HA 0.006 4.479 4.470 0.004 0.000 0.231 26 S C 0.607 175.229 174.600 0.037 0.000 0.987 26 S CA 0.935 59.157 58.200 0.036 0.000 0.936 26 S CB -0.477 62.739 63.200 0.025 0.000 0.766 26 S HN 0.906 nan 8.310 nan 0.000 0.528 27 Q N -0.570 119.255 119.800 0.043 0.000 2.615 27 Q HA 0.602 4.944 4.340 0.004 0.000 0.298 27 Q C -1.181 174.856 176.000 0.063 0.000 1.023 27 Q CA -0.949 54.880 55.803 0.044 0.000 0.768 27 Q CB 1.082 29.842 28.738 0.037 0.000 1.500 27 Q HN -0.040 nan 8.270 nan 0.000 0.441 28 S N 0.545 116.280 115.700 0.058 0.000 2.510 28 S HA 0.307 4.779 4.470 0.004 0.000 0.279 28 S C 0.386 175.038 174.600 0.087 0.000 1.284 28 S CA -0.444 57.800 58.200 0.073 0.000 1.059 28 S CB -0.314 62.916 63.200 0.051 0.000 0.901 28 S HN 0.528 nan 8.310 nan 0.000 0.491 29 I N 2.312 122.964 120.570 0.136 0.000 3.426 29 I HA 0.499 4.671 4.170 0.004 0.000 0.329 29 I C 0.922 177.131 176.117 0.154 0.000 1.553 29 I CA -0.493 60.873 61.300 0.111 0.000 1.019 29 I CB -0.291 37.733 38.000 0.040 0.000 1.376 29 I HN 0.789 nan 8.210 nan 0.000 0.525 30 G N 3.054 111.953 108.800 0.165 0.000 2.665 30 G HA2 -0.425 3.537 3.960 0.004 0.000 0.326 30 G HA3 -0.425 3.537 3.960 0.004 0.000 0.326 30 G C 0.690 175.761 174.900 0.285 0.000 1.231 30 G CA 1.420 46.620 45.100 0.166 0.000 0.992 30 G HN 0.790 nan 8.290 nan 0.000 0.549 31 T N -2.579 112.123 114.554 0.246 0.000 3.252 31 T HA 0.438 4.790 4.350 0.004 0.000 0.286 31 T C 0.059 174.819 174.700 0.100 0.000 1.013 31 T CA 0.748 63.026 62.100 0.298 0.000 0.914 31 T CB 0.609 69.639 68.868 0.270 0.000 1.131 31 T HN 0.332 nan 8.240 nan 0.000 0.529 32 D N 1.885 122.252 120.400 -0.056 0.000 3.032 32 D HA 0.323 4.965 4.640 0.004 0.000 0.241 32 D C -0.473 175.322 176.300 -0.842 0.000 1.196 32 D CA -0.076 53.734 54.000 -0.316 0.000 0.927 32 D CB 0.093 40.812 40.800 -0.135 0.000 1.129 32 D HN 0.408 nan 8.370 nan 0.000 0.458 33 I N 0.958 120.906 120.570 -1.036 0.000 2.509 33 I HA 0.176 4.349 4.170 0.004 0.000 0.293 33 I C -0.810 174.581 176.117 -1.210 0.000 1.020 33 I CA -0.609 59.952 61.300 -1.231 0.000 1.088 33 I CB 1.446 38.586 38.000 -1.433 0.000 1.267 33 I HN 0.036 nan 8.210 nan 0.000 0.430 34 H N 4.599 123.317 119.070 -0.586 0.000 2.690 34 H HA 0.378 4.936 4.556 0.003 0.000 0.368 34 H C -1.665 173.349 175.328 -0.524 0.000 1.150 34 H CA -0.672 55.088 56.048 -0.479 0.000 1.174 34 H CB 1.145 30.622 29.762 -0.475 0.000 1.684 34 H HN 0.540 nan 8.280 nan 0.000 0.538 35 W N 1.525 122.635 121.300 -0.316 0.000 2.632 35 W HA 0.439 5.102 4.660 0.004 0.000 0.328 35 W C -0.938 175.316 176.519 -0.440 0.000 1.044 35 W CA -0.547 56.670 57.345 -0.212 0.000 1.225 35 W CB 1.178 30.586 29.460 -0.086 0.000 1.396 35 W HN 0.412 nan 8.180 nan 0.000 0.499 36 Y N 1.258 121.747 120.300 0.315 0.000 2.446 36 Y HA 0.357 4.909 4.550 0.004 0.000 0.345 36 Y C -0.015 175.931 175.900 0.077 0.000 0.984 36 Y CA -1.341 56.855 58.100 0.159 0.000 1.058 36 Y CB 2.032 40.573 38.460 0.136 0.000 1.220 36 Y HN 0.289 nan 8.280 nan 0.000 0.455 37 Q N 2.949 122.776 119.800 0.044 0.000 2.293 37 Q HA 0.348 4.690 4.340 0.004 0.000 0.261 37 Q C -1.415 174.498 176.000 -0.144 0.000 0.960 37 Q CA -0.802 54.830 55.803 -0.285 0.000 0.882 37 Q CB 1.612 30.135 28.738 -0.358 0.000 1.275 37 Q HN 0.800 nan 8.270 nan 0.000 0.445 38 Q N 4.482 124.180 119.800 -0.171 0.000 2.347 38 Q HA 0.326 4.668 4.340 0.004 0.000 0.265 38 Q C -1.036 174.908 176.000 -0.094 0.000 1.024 38 Q CA -0.477 55.285 55.803 -0.069 0.000 0.731 38 Q CB 1.155 29.915 28.738 0.036 0.000 1.245 38 Q HN 0.635 nan 8.270 nan 0.000 0.472 39 R N 1.038 121.488 120.500 -0.082 0.000 2.679 39 R HA 0.184 4.526 4.340 0.004 0.000 0.269 39 R C -0.073 176.211 176.300 -0.026 0.000 1.076 39 R CA -0.090 55.979 56.100 -0.051 0.000 1.160 39 R CB 0.460 30.738 30.300 -0.038 0.000 1.054 39 R HN 0.503 nan 8.270 nan 0.000 0.507 40 T N 3.807 118.353 114.554 -0.013 0.000 2.800 40 T HA -0.076 4.276 4.350 0.004 0.000 0.283 40 T C 0.645 175.339 174.700 -0.009 0.000 0.999 40 T CA 0.538 62.637 62.100 -0.002 0.000 1.176 40 T CB -0.190 68.682 68.868 0.005 0.000 0.973 40 T HN 0.660 nan 8.240 nan 0.000 0.519 41 N N 0.064 118.759 118.700 -0.008 0.000 2.863 41 N HA -0.141 4.602 4.740 0.004 0.000 0.245 41 N C 0.494 175.989 175.510 -0.025 0.000 1.001 41 N CA 1.437 54.478 53.050 -0.015 0.000 0.901 41 N CB -1.306 37.174 38.487 -0.012 0.000 1.124 41 N HN 0.793 nan 8.380 nan 0.000 0.582 42 G N -0.246 108.536 108.800 -0.029 0.000 2.488 42 G HA2 0.588 4.550 3.960 0.004 0.000 0.318 42 G HA3 0.588 4.550 3.960 0.004 0.000 0.318 42 G C 0.154 175.024 174.900 -0.049 0.000 1.188 42 G CA 0.315 45.394 45.100 -0.036 0.000 0.944 42 G HN 0.261 nan 8.290 nan 0.000 0.495 43 S N 0.168 115.837 115.700 -0.052 0.000 2.632 43 S HA 0.606 5.079 4.470 0.004 0.000 0.271 43 S C -2.590 171.969 174.600 -0.068 0.000 1.260 43 S CA -1.091 57.066 58.200 -0.071 0.000 1.010 43 S CB 1.449 64.611 63.200 -0.064 0.000 0.965 43 S HN 0.344 nan 8.310 nan 0.000 0.534 44 P HA 0.275 nan 4.420 nan 0.000 0.269 44 P C -0.696 176.624 177.300 0.033 0.000 1.215 44 P CA -0.255 62.811 63.100 -0.056 0.000 0.780 44 P CB 0.328 31.912 31.700 -0.194 0.000 0.898 45 R N 2.577 123.139 120.500 0.103 0.000 2.502 45 R HA 0.424 4.766 4.340 0.004 0.000 0.300 45 R C -1.153 175.223 176.300 0.127 0.000 0.984 45 R CA -1.012 55.141 56.100 0.089 0.000 0.882 45 R CB 0.659 30.954 30.300 -0.009 0.000 1.180 45 R HN 0.313 nan 8.270 nan 0.000 0.444 46 L N 5.418 126.711 121.223 0.116 0.000 2.499 46 L HA 0.121 4.464 4.340 0.004 0.000 0.273 46 L C -0.236 176.537 176.870 -0.162 0.000 1.195 46 L CA 0.698 55.458 54.840 -0.133 0.000 0.882 46 L CB 0.703 42.692 42.059 -0.116 0.000 1.133 46 L HN 0.899 nan 8.230 nan 0.000 0.483 47 L N 5.165 126.261 121.223 -0.211 0.000 2.526 47 L HA 0.341 4.683 4.340 0.004 0.000 0.210 47 L C -0.086 176.723 176.870 -0.101 0.000 1.048 47 L CA -0.024 54.695 54.840 -0.202 0.000 0.852 47 L CB 0.217 42.110 42.059 -0.276 0.000 1.128 47 L HN 0.431 nan 8.230 nan 0.000 0.482 48 I N 1.003 121.548 120.570 -0.041 0.000 2.656 48 I HA 0.253 4.426 4.170 0.004 0.000 0.292 48 I C -0.891 175.264 176.117 0.064 0.000 1.144 48 I CA -0.416 60.921 61.300 0.062 0.000 1.038 48 I CB 2.155 40.251 38.000 0.159 0.000 1.244 48 I HN 0.150 nan 8.210 nan 0.000 0.420 49 K N 4.294 124.753 120.400 0.098 0.000 2.328 49 K HA 0.546 4.869 4.320 0.004 0.000 0.246 49 K C -0.921 175.837 176.600 0.264 0.000 0.955 49 K CA -0.645 55.736 56.287 0.156 0.000 0.817 49 K CB 1.550 34.079 32.500 0.049 0.000 1.208 49 K HN 0.420 nan 8.250 nan 0.000 0.432 50 Y N 1.117 121.586 120.300 0.282 0.000 3.108 50 Y HA -0.359 4.194 4.550 0.004 0.000 0.208 50 Y C 1.070 177.014 175.900 0.073 0.000 1.245 50 Y CA 1.070 59.219 58.100 0.082 0.000 1.171 50 Y CB -2.109 36.413 38.460 0.102 0.000 1.331 50 Y HN 1.063 nan 8.280 nan 0.000 0.534 51 A N -1.634 121.257 122.820 0.119 0.000 3.870 51 A HA -0.403 3.920 4.320 0.004 0.000 0.246 51 A C 1.674 179.428 177.584 0.283 0.000 0.669 51 A CA 2.602 54.792 52.037 0.255 0.000 1.221 51 A CB -2.072 17.150 19.000 0.371 0.000 1.199 51 A HN 1.606 nan 8.150 nan 0.000 0.685 52 S N -1.202 114.631 115.700 0.222 0.000 2.817 52 S HA 0.381 4.853 4.470 0.004 0.000 0.262 52 S C -0.122 174.560 174.600 0.137 0.000 1.051 52 S CA 0.550 58.850 58.200 0.166 0.000 1.185 52 S CB 0.126 63.409 63.200 0.138 0.000 1.152 52 S HN 0.625 nan 8.310 nan 0.000 0.653 53 E N 2.686 122.980 120.200 0.157 0.000 2.259 53 E HA 0.445 4.797 4.350 0.004 0.000 0.281 53 E C -0.541 176.117 176.600 0.096 0.000 1.037 53 E CA -0.309 56.165 56.400 0.124 0.000 0.854 53 E CB 1.068 30.856 29.700 0.146 0.000 1.051 53 E HN 0.283 nan 8.360 nan 0.000 0.409 54 S N 2.989 118.733 115.700 0.074 0.000 2.568 54 S HA 0.086 4.559 4.470 0.004 0.000 0.282 54 S C 0.321 174.947 174.600 0.042 0.000 1.338 54 S CA -0.290 57.944 58.200 0.057 0.000 1.045 54 S CB 0.366 63.597 63.200 0.053 0.000 0.873 54 S HN 0.325 nan 8.310 nan 0.000 0.516 55 I N 2.077 122.661 120.570 0.023 0.000 2.525 55 I HA 0.290 4.462 4.170 0.004 0.000 0.301 55 I C 0.816 176.940 176.117 0.013 0.000 0.992 55 I CA -0.695 60.610 61.300 0.009 0.000 1.162 55 I CB 1.492 39.480 38.000 -0.020 0.000 1.332 55 I HN 0.729 nan 8.210 nan 0.000 0.458 56 S N 2.438 118.146 115.700 0.013 0.000 2.565 56 S HA 0.542 5.015 4.470 0.004 0.000 0.276 56 S C 0.960 175.566 174.600 0.011 0.000 1.326 56 S CA 0.311 58.520 58.200 0.016 0.000 1.045 56 S CB 1.313 64.522 63.200 0.015 0.000 0.918 56 S HN 1.298 nan 8.310 nan 0.000 0.505 57 G N 1.765 110.576 108.800 0.017 0.000 2.258 57 G HA2 -0.209 3.753 3.960 0.004 0.000 0.233 57 G HA3 -0.209 3.753 3.960 0.004 0.000 0.233 57 G C 0.041 174.953 174.900 0.021 0.000 1.006 57 G CA 0.009 45.119 45.100 0.016 0.000 0.620 57 G HN 0.713 nan 8.290 nan 0.000 0.511 58 I N 2.839 123.419 120.570 0.017 0.000 2.441 58 I HA 0.323 4.495 4.170 0.004 0.000 0.287 58 I C -1.607 174.579 176.117 0.115 0.000 1.049 58 I CA -2.848 58.467 61.300 0.024 0.000 1.381 58 I CB 0.202 38.178 38.000 -0.040 0.000 1.409 58 I HN -0.084 nan 8.210 nan 0.000 0.523 59 P HA 0.047 nan 4.420 nan 0.000 0.266 59 P C 0.883 178.319 177.300 0.226 0.000 1.195 59 P CA 0.006 63.235 63.100 0.214 0.000 0.768 59 P CB 0.398 32.253 31.700 0.259 0.000 0.838 60 S N 2.624 118.393 115.700 0.115 0.000 2.469 60 S HA -0.207 4.265 4.470 0.004 0.000 0.238 60 S C 1.824 176.452 174.600 0.046 0.000 0.998 60 S CA 0.653 58.900 58.200 0.079 0.000 0.957 60 S CB -0.613 62.611 63.200 0.040 0.000 0.764 60 S HN 0.390 nan 8.310 nan 0.000 0.514 61 R N 0.457 120.956 120.500 -0.002 0.000 2.140 61 R HA -0.076 4.267 4.340 0.004 0.000 0.250 61 R C -0.384 175.776 176.300 -0.233 0.000 1.150 61 R CA 1.277 57.277 56.100 -0.167 0.000 0.966 61 R CB -0.336 29.779 30.300 -0.308 0.000 0.869 61 R HN 0.451 nan 8.270 nan 0.000 0.445 62 F N 0.376 120.318 119.950 -0.012 0.000 2.420 62 F HA 0.190 4.719 4.527 0.004 0.000 0.352 62 F C 0.459 176.238 175.800 -0.036 0.000 1.108 62 F CA -0.160 57.823 58.000 -0.030 0.000 1.162 62 F CB 1.513 40.504 39.000 -0.015 0.000 1.118 62 F HN 0.015 nan 8.300 nan 0.000 0.510 63 S N 1.600 117.357 115.700 0.096 0.000 2.627 63 S HA 0.957 5.430 4.470 0.004 0.000 0.283 63 S C -0.582 174.021 174.600 0.005 0.000 1.127 63 S CA -0.767 57.465 58.200 0.054 0.000 0.863 63 S CB 1.861 65.075 63.200 0.024 0.000 1.121 63 S HN 0.869 nan 8.310 nan 0.000 0.479 64 G N -0.005 108.815 108.800 0.034 0.000 2.533 64 G HA2 0.762 4.724 3.960 0.004 0.000 0.304 64 G HA3 0.762 4.724 3.960 0.004 0.000 0.304 64 G C -0.787 174.177 174.900 0.107 0.000 1.263 64 G CA -0.419 44.711 45.100 0.051 0.000 0.964 64 G HN 1.663 nan 8.290 nan 0.000 0.479 65 S N -1.285 114.507 115.700 0.153 0.000 2.615 65 S HA 0.934 5.407 4.470 0.004 0.000 0.269 65 S C -0.178 174.526 174.600 0.174 0.000 1.161 65 S CA 0.184 58.464 58.200 0.133 0.000 0.817 65 S CB 1.594 64.830 63.200 0.061 0.000 1.131 65 S HN 2.720 nan 8.310 nan 0.000 0.467 66 G N 0.078 108.919 108.800 0.068 0.000 2.515 66 G HA2 0.463 4.426 3.960 0.004 0.000 0.686 66 G HA3 0.463 4.426 3.960 0.004 0.000 0.686 66 G C -0.576 174.206 174.900 -0.197 0.000 1.274 66 G CA 0.058 45.082 45.100 -0.127 0.000 0.874 66 G HN 2.410 nan 8.290 nan 0.000 0.631 67 S N -0.621 114.807 115.700 -0.453 0.000 2.587 67 S HA 1.006 5.478 4.470 0.004 0.000 0.269 67 S C 0.946 175.327 174.600 -0.364 0.000 1.154 67 S CA 0.716 58.733 58.200 -0.304 0.000 0.824 67 S CB 1.389 64.575 63.200 -0.024 0.000 1.118 67 S HN 3.121 nan 8.310 nan 0.000 0.462 68 G N 1.441 110.184 108.800 -0.095 0.000 3.127 68 G HA2 -0.297 3.665 3.960 0.004 0.000 0.280 68 G HA3 -0.297 3.665 3.960 0.004 0.000 0.280 68 G C 0.896 175.804 174.900 0.012 0.000 1.491 68 G CA 1.285 46.365 45.100 -0.034 0.000 1.029 68 G HN 2.260 nan 8.290 nan 0.000 0.582 69 T N -2.570 111.915 114.554 -0.116 0.000 2.958 69 T HA 0.383 4.736 4.350 0.004 0.000 0.256 69 T C 0.161 174.824 174.700 -0.061 0.000 0.983 69 T CA 1.120 63.237 62.100 0.027 0.000 0.924 69 T CB 0.749 69.634 68.868 0.027 0.000 1.136 69 T HN 0.459 nan 8.240 nan 0.000 0.506 70 D N 0.887 121.041 120.400 -0.411 0.000 2.408 70 D HA 0.515 5.158 4.640 0.004 0.000 0.243 70 D C -1.514 174.451 176.300 -0.557 0.000 1.075 70 D CA -0.260 53.567 54.000 -0.289 0.000 0.832 70 D CB 1.438 42.151 40.800 -0.145 0.000 1.162 70 D HN 0.230 nan 8.370 nan 0.000 0.515 71 F N 0.321 120.352 119.950 0.134 0.000 2.563 71 F HA 0.387 4.915 4.527 0.003 0.000 0.316 71 F C 0.464 176.466 175.800 0.338 0.000 1.076 71 F CA -0.593 57.545 58.000 0.229 0.000 0.921 71 F CB 2.367 41.507 39.000 0.233 0.000 1.209 71 F HN -0.083 nan 8.300 nan 0.000 0.462 72 T N 3.356 118.188 114.554 0.463 0.000 2.879 72 T HA 0.459 4.812 4.350 0.004 0.000 0.290 72 T C -1.416 173.280 174.700 -0.006 0.000 0.993 72 T CA -0.448 61.790 62.100 0.231 0.000 0.975 72 T CB 1.551 70.473 68.868 0.090 0.000 0.981 72 T HN 0.429 nan 8.240 nan 0.000 0.439 73 L N 3.091 124.024 121.223 -0.485 0.000 2.275 73 L HA 0.729 5.072 4.340 0.004 0.000 0.288 73 L C -0.264 176.471 176.870 -0.225 0.000 1.046 73 L CA 0.342 54.726 54.840 -0.760 0.000 0.805 73 L CB 1.135 42.197 42.059 -1.662 0.000 1.193 73 L HN 0.572 nan 8.230 nan 0.000 0.426 74 S N 5.288 120.902 115.700 -0.144 0.000 2.532 74 S HA 0.717 5.189 4.470 0.004 0.000 0.301 74 S C -0.638 173.894 174.600 -0.113 0.000 1.083 74 S CA -0.473 57.664 58.200 -0.106 0.000 1.025 74 S CB 1.351 64.492 63.200 -0.098 0.000 1.056 74 S HN 0.512 nan 8.310 nan 0.000 0.494 75 I N 3.621 124.084 120.570 -0.179 0.000 2.439 75 I HA 0.306 4.479 4.170 0.004 0.000 0.285 75 I C -0.106 175.865 176.117 -0.244 0.000 1.021 75 I CA -0.650 60.464 61.300 -0.310 0.000 1.091 75 I CB 1.466 39.239 38.000 -0.378 0.000 1.242 75 I HN 0.630 nan 8.210 nan 0.000 0.439 76 N N 5.547 124.114 118.700 -0.223 0.000 2.430 76 N HA 0.052 4.795 4.740 0.004 0.000 0.265 76 N C -0.041 175.370 175.510 -0.164 0.000 1.100 76 N CA 0.149 53.103 53.050 -0.160 0.000 0.961 76 N CB 1.447 39.864 38.487 -0.117 0.000 1.075 76 N HN 0.772 nan 8.380 nan 0.000 0.478 77 S N 1.598 117.217 115.700 -0.136 0.000 3.590 77 S HA -0.149 4.323 4.470 0.004 0.000 0.527 77 S C -0.367 174.153 174.600 -0.133 0.000 0.745 77 S CA -0.121 58.009 58.200 -0.116 0.000 1.392 77 S CB -1.899 61.245 63.200 -0.092 0.000 0.906 77 S HN 0.483 nan 8.310 nan 0.000 0.760 78 V N 4.821 124.659 119.914 -0.127 0.000 2.763 78 V HA 0.446 4.568 4.120 0.004 0.000 0.306 78 V C 0.862 176.912 176.094 -0.074 0.000 1.059 78 V CA 1.027 63.261 62.300 -0.110 0.000 1.138 78 V CB 0.753 32.524 31.823 -0.088 0.000 0.940 78 V HN 0.965 nan 8.190 nan 0.000 0.489 79 E N 2.231 122.401 120.200 -0.050 0.000 2.445 79 E HA 0.441 4.793 4.350 0.004 0.000 0.273 79 E C 0.413 177.012 176.600 -0.002 0.000 0.961 79 E CA -0.532 55.850 56.400 -0.030 0.000 0.807 79 E CB 1.559 31.242 29.700 -0.028 0.000 1.362 79 E HN 0.241 nan 8.360 nan 0.000 0.453 80 S N 0.238 115.930 115.700 -0.012 0.000 2.374 80 S HA -0.249 4.223 4.470 0.004 0.000 0.227 80 S C 1.471 176.082 174.600 0.019 0.000 1.037 80 S CA 2.087 60.280 58.200 -0.013 0.000 1.024 80 S CB -0.546 62.631 63.200 -0.037 0.000 0.861 80 S HN 0.682 nan 8.310 nan 0.000 0.456 81 E N 1.134 121.355 120.200 0.035 0.000 2.409 81 E HA -0.132 4.221 4.350 0.004 0.000 0.198 81 E C 0.553 177.228 176.600 0.125 0.000 1.024 81 E CA 1.142 57.579 56.400 0.062 0.000 0.861 81 E CB -0.208 29.529 29.700 0.062 0.000 0.788 81 E HN 0.364 nan 8.360 nan 0.000 0.521 82 D N 0.853 121.348 120.400 0.159 0.000 2.355 82 D HA 0.053 4.696 4.640 0.004 0.000 0.218 82 D C 0.265 176.745 176.300 0.300 0.000 1.004 82 D CA 0.240 54.414 54.000 0.290 0.000 0.880 82 D CB 0.007 40.959 40.800 0.255 0.000 0.911 82 D HN 0.297 nan 8.370 nan 0.000 0.528 83 I N 1.422 122.093 120.570 0.168 0.000 2.581 83 I HA 0.162 4.334 4.170 0.004 0.000 0.285 83 I C 0.583 176.770 176.117 0.117 0.000 1.129 83 I CA 0.279 61.668 61.300 0.147 0.000 1.397 83 I CB 0.247 38.280 38.000 0.056 0.000 1.399 83 I HN -0.091 nan 8.210 nan 0.000 0.537 84 A N 5.215 128.125 122.820 0.149 0.000 2.515 84 A HA 0.520 4.843 4.320 0.004 0.000 0.292 84 A C -1.313 176.241 177.584 -0.049 0.000 1.065 84 A CA -0.920 51.093 52.037 -0.039 0.000 0.641 84 A CB 0.794 19.629 19.000 -0.276 0.000 1.306 84 A HN 0.614 nan 8.150 nan 0.000 0.441 85 N N -0.516 118.083 118.700 -0.169 0.000 2.498 85 N HA 0.601 5.343 4.740 0.004 0.000 0.287 85 N C -1.724 173.501 175.510 -0.476 0.000 1.097 85 N CA 0.129 53.058 53.050 -0.202 0.000 0.973 85 N CB 0.865 39.276 38.487 -0.127 0.000 1.153 85 N HN 0.501 nan 8.380 nan 0.000 0.472 86 Y N 1.552 121.659 120.300 -0.322 0.000 2.338 86 Y HA 0.376 4.928 4.550 0.004 0.000 0.333 86 Y C -1.044 174.729 175.900 -0.212 0.000 0.968 86 Y CA -0.631 57.328 58.100 -0.235 0.000 1.123 86 Y CB 0.858 38.983 38.460 -0.558 0.000 1.165 86 Y HN 0.458 nan 8.280 nan 0.000 0.452 87 Y N 1.944 122.424 120.300 0.301 0.000 2.446 87 Y HA 0.568 5.120 4.550 0.004 0.000 0.345 87 Y C 0.195 176.203 175.900 0.179 0.000 0.984 87 Y CA -1.343 56.899 58.100 0.236 0.000 1.058 87 Y CB 1.397 39.953 38.460 0.159 0.000 1.220 87 Y HN 0.721 nan 8.280 nan 0.000 0.455 88 c N 1.685 120.274 118.600 -0.018 0.000 2.349 88 c HA 0.825 5.397 4.570 0.004 0.000 0.361 88 c C -0.623 173.368 174.090 -0.165 0.000 1.189 88 c CA -0.574 55.438 56.329 -0.529 0.000 2.155 88 c CB 1.480 43.249 42.510 -1.235 0.000 2.336 88 c HN 0.866 nan 8.230 nan 0.000 0.540 89 Q N 1.362 120.954 119.800 -0.347 0.000 2.320 89 Q HA 0.450 4.793 4.340 0.004 0.000 0.272 89 Q C -1.746 173.931 176.000 -0.538 0.000 1.023 89 Q CA 0.004 55.568 55.803 -0.397 0.000 0.855 89 Q CB 2.396 30.980 28.738 -0.255 0.000 1.367 89 Q HN 1.007 nan 8.270 nan 0.000 0.406 90 Q N 0.601 120.084 119.800 -0.528 0.000 2.309 90 Q HA 0.603 4.945 4.340 0.004 0.000 0.264 90 Q C -0.595 175.085 176.000 -0.533 0.000 1.008 90 Q CA -0.408 55.081 55.803 -0.524 0.000 0.853 90 Q CB 1.938 30.450 28.738 -0.377 0.000 1.314 90 Q HN 0.516 nan 8.270 nan 0.000 0.448 91 S N 1.149 116.522 115.700 -0.545 0.000 2.855 91 S HA 0.143 4.615 4.470 0.004 0.000 0.249 91 S C 0.468 174.993 174.600 -0.125 0.000 1.033 91 S CA -0.280 57.552 58.200 -0.613 0.000 1.038 91 S CB -0.306 62.377 63.200 -0.862 0.000 0.960 91 S HN 0.735 nan 8.310 nan 0.000 0.548 92 N N 1.904 120.552 118.700 -0.086 0.000 2.142 92 N HA -0.003 4.739 4.740 0.004 0.000 0.186 92 N C 0.242 175.816 175.510 0.107 0.000 1.023 92 N CA 0.792 53.857 53.050 0.025 0.000 0.852 92 N CB 0.205 38.691 38.487 -0.001 0.000 0.998 92 N HN 0.474 nan 8.380 nan 0.000 0.424 93 R N -1.020 119.554 120.500 0.124 0.000 2.725 93 R HA 0.153 4.496 4.340 0.004 0.000 0.277 93 R C -1.651 174.777 176.300 0.214 0.000 0.987 93 R CA -0.791 55.407 56.100 0.163 0.000 0.901 93 R CB 1.542 31.904 30.300 0.103 0.000 1.207 93 R HN 0.079 nan 8.270 nan 0.000 0.463 94 W N 5.438 126.779 121.300 0.067 0.000 2.238 94 W HA 0.275 4.937 4.660 0.003 0.000 0.321 94 W C -1.713 174.803 176.519 -0.006 0.000 1.293 94 W CA -0.885 56.459 57.345 -0.000 0.000 1.204 94 W CB 0.679 30.103 29.460 -0.060 0.000 1.167 94 W HN 0.373 nan 8.180 nan 0.000 0.553 95 P HA 0.239 nan 4.420 nan 0.000 0.279 95 P C -0.893 176.091 177.300 -0.527 0.000 1.252 95 P CA -0.388 61.830 63.100 -1.469 0.000 0.811 95 P CB 0.715 31.458 31.700 -1.596 0.000 1.035 96 F N 0.679 120.274 119.950 -0.592 0.000 2.563 96 F HA 0.228 4.756 4.527 0.002 0.000 0.363 96 F C 1.483 177.015 175.800 -0.447 0.000 1.123 96 F CA 0.026 57.769 58.000 -0.427 0.000 1.307 96 F CB -0.511 38.257 39.000 -0.388 0.000 1.115 96 F HN 0.265 nan 8.300 nan 0.000 0.592 97 T N -0.057 114.345 114.554 -0.253 0.000 2.903 97 T HA 0.734 5.086 4.350 0.004 0.000 0.299 97 T C -0.969 173.491 174.700 -0.399 0.000 1.093 97 T CA -0.833 61.116 62.100 -0.252 0.000 1.002 97 T CB 1.639 70.424 68.868 -0.139 0.000 1.127 97 T HN 0.126 nan 8.240 nan 0.000 0.488 98 F N 0.491 120.388 119.950 -0.087 0.000 2.458 98 F HA 0.686 5.217 4.527 0.006 0.000 0.330 98 F C 1.283 177.066 175.800 -0.029 0.000 1.082 98 F CA -0.415 57.541 58.000 -0.074 0.000 0.995 98 F CB 1.520 40.460 39.000 -0.100 0.000 1.170 98 F HN 1.004 nan 8.300 nan 0.000 0.478 99 G N -0.008 108.914 108.800 0.204 0.000 2.651 99 G HA2 0.317 4.280 3.960 0.004 0.000 0.260 99 G HA3 0.317 4.280 3.960 0.004 0.000 0.260 99 G C 0.648 175.707 174.900 0.265 0.000 1.216 99 G CA -0.032 45.166 45.100 0.163 0.000 0.913 99 G HN 0.739 nan 8.290 nan 0.000 0.535 100 S N -1.209 114.599 115.700 0.181 0.000 2.496 100 S HA 0.422 4.894 4.470 0.004 0.000 0.224 100 S C 1.147 175.834 174.600 0.146 0.000 0.996 100 S CA 0.623 58.931 58.200 0.180 0.000 0.927 100 S CB -0.192 63.074 63.200 0.110 0.000 0.774 100 S HN 2.343 nan 8.310 nan 0.000 0.524 101 G N -0.120 108.684 108.800 0.006 0.000 2.885 101 G HA2 0.139 4.101 3.960 0.004 0.000 0.685 101 G HA3 0.139 4.101 3.960 0.004 0.000 0.685 101 G C -0.778 174.063 174.900 -0.098 0.000 1.216 101 G CA -0.657 44.236 45.100 -0.345 0.000 0.790 101 G HN 0.309 nan 8.290 nan 0.000 0.631 102 T N 2.180 116.717 114.554 -0.028 0.000 2.779 102 T HA 0.576 4.928 4.350 0.004 0.000 0.280 102 T C 0.236 175.054 174.700 0.197 0.000 0.987 102 T CA -0.520 61.677 62.100 0.162 0.000 0.966 102 T CB 1.698 70.793 68.868 0.378 0.000 0.933 102 T HN 0.693 nan 8.240 nan 0.000 0.442 103 K N 2.906 123.411 120.400 0.175 0.000 2.234 103 K HA 0.516 4.838 4.320 0.004 0.000 0.282 103 K C -0.968 175.804 176.600 0.287 0.000 1.039 103 K CA -0.905 55.500 56.287 0.197 0.000 0.928 103 K CB 0.458 33.031 32.500 0.121 0.000 1.039 103 K HN 0.425 nan 8.250 nan 0.000 0.470 104 L N 3.013 124.456 121.223 0.366 0.000 2.295 104 L HA 0.477 4.819 4.340 0.004 0.000 0.285 104 L C -0.796 176.197 176.870 0.205 0.000 1.035 104 L CA 0.216 55.253 54.840 0.327 0.000 0.806 104 L CB 1.233 43.580 42.059 0.480 0.000 1.214 104 L HN 0.775 nan 8.230 nan 0.000 0.426 105 E N 4.448 124.733 120.200 0.141 0.000 2.248 105 E HA 0.529 4.881 4.350 0.004 0.000 0.267 105 E C -1.351 175.304 176.600 0.092 0.000 0.877 105 E CA -0.614 55.864 56.400 0.129 0.000 0.759 105 E CB 1.780 31.566 29.700 0.143 0.000 1.182 105 E HN 0.586 nan 8.360 nan 0.000 0.418 106 I N 3.190 123.807 120.570 0.078 0.000 2.404 106 I HA 0.294 4.466 4.170 0.004 0.000 0.293 106 I C -0.283 175.852 176.117 0.029 0.000 0.992 106 I CA -0.756 60.558 61.300 0.023 0.000 1.149 106 I CB 1.621 39.602 38.000 -0.033 0.000 1.315 106 I HN 0.234 nan 8.210 nan 0.000 0.446 107 K N 7.039 127.448 120.400 0.015 0.000 2.266 107 K HA 0.335 4.657 4.320 0.004 0.000 0.274 107 K C -0.287 176.214 176.600 -0.165 0.000 1.090 107 K CA -0.545 55.758 56.287 0.026 0.000 0.925 107 K CB 0.827 33.394 32.500 0.111 0.000 1.225 107 K HN 0.567 nan 8.250 nan 0.000 0.458 108 R N 0.973 121.159 120.500 -0.523 0.000 2.602 108 R HA 0.634 4.977 4.340 0.004 0.000 0.237 108 R C -0.234 175.878 176.300 -0.314 0.000 1.219 108 R CA -0.930 54.914 56.100 -0.426 0.000 1.121 108 R CB 0.364 30.365 30.300 -0.498 0.000 1.408 108 R HN 0.319 nan 8.270 nan 0.000 0.559 109 A N 0.977 123.711 122.820 -0.144 0.000 2.483 109 A HA 0.094 4.417 4.320 0.004 0.000 0.238 109 A C -0.619 177.044 177.584 0.131 0.000 1.070 109 A CA -0.276 51.766 52.037 0.008 0.000 0.770 109 A CB -0.201 18.808 19.000 0.016 0.000 1.008 109 A HN 0.707 nan 8.150 nan 0.000 0.497 110 D N 0.353 120.903 120.400 0.250 0.000 2.472 110 D HA 0.427 5.069 4.640 0.004 0.000 0.237 110 D C 0.147 176.611 176.300 0.274 0.000 1.141 110 D CA 1.777 55.988 54.000 0.351 0.000 0.875 110 D CB 0.693 41.640 40.800 0.245 0.000 1.192 110 D HN 0.801 nan 8.370 nan 0.000 0.450 111 A N 1.227 124.251 122.820 0.340 0.000 2.488 111 A HA 0.703 5.026 4.320 0.004 0.000 0.298 111 A C -0.521 177.186 177.584 0.205 0.000 1.044 111 A CA -0.641 51.534 52.037 0.231 0.000 0.693 111 A CB 1.439 20.548 19.000 0.181 0.000 1.272 111 A HN 0.565 nan 8.150 nan 0.000 0.402 112 A N 3.383 126.283 122.820 0.133 0.000 2.386 112 A HA 0.721 5.044 4.320 0.004 0.000 0.248 112 A C -2.248 175.350 177.584 0.023 0.000 1.082 112 A CA -1.178 50.889 52.037 0.050 0.000 0.789 112 A CB -0.366 18.677 19.000 0.072 0.000 1.025 112 A HN 0.591 nan 8.150 nan 0.000 0.490 113 P HA 0.245 nan 4.420 nan 0.000 0.277 113 P C -0.551 176.787 177.300 0.063 0.000 1.240 113 P CA -0.050 63.092 63.100 0.069 0.000 0.798 113 P CB 0.714 32.376 31.700 -0.063 0.000 0.979 114 T N 1.522 116.139 114.554 0.105 0.000 2.753 114 T HA 0.311 4.664 4.350 0.004 0.000 0.297 114 T C 0.093 174.850 174.700 0.096 0.000 0.981 114 T CA -0.308 61.841 62.100 0.082 0.000 0.956 114 T CB 0.135 69.055 68.868 0.086 0.000 0.936 114 T HN 0.064 nan 8.240 nan 0.000 0.463 115 V N 3.474 123.417 119.914 0.048 0.000 2.481 115 V HA 0.628 4.750 4.120 0.004 0.000 0.286 115 V C 0.194 176.290 176.094 0.003 0.000 1.042 115 V CA -0.622 61.697 62.300 0.032 0.000 0.928 115 V CB 1.674 33.478 31.823 -0.032 0.000 0.986 115 V HN 0.899 nan 8.190 nan 0.000 0.462 116 S N 4.388 120.086 115.700 -0.003 0.000 2.575 116 S HA 0.649 5.121 4.470 0.004 0.000 0.278 116 S C -0.716 173.678 174.600 -0.345 0.000 1.139 116 S CA -0.388 57.699 58.200 -0.189 0.000 0.954 116 S CB 1.842 64.990 63.200 -0.087 0.000 1.054 116 S HN 0.670 nan 8.310 nan 0.000 0.483 117 I N 2.799 123.071 120.570 -0.497 0.000 2.493 117 I HA 0.644 4.816 4.170 0.004 0.000 0.298 117 I C -1.811 173.885 176.117 -0.702 0.000 0.998 117 I CA -1.077 60.008 61.300 -0.358 0.000 1.137 117 I CB 0.952 38.934 38.000 -0.030 0.000 1.310 117 I HN 0.585 nan 8.210 nan 0.000 0.445 118 F N 6.968 126.816 119.950 -0.170 0.000 2.536 118 F HA 0.493 5.022 4.527 0.004 0.000 0.322 118 F C -2.280 173.259 175.800 -0.436 0.000 1.144 118 F CA -2.060 55.757 58.000 -0.305 0.000 0.924 118 F CB 1.429 40.259 39.000 -0.283 0.000 1.181 118 F HN 0.255 nan 8.300 nan 0.000 0.438 119 P HA 0.185 nan 4.420 nan 0.000 0.272 119 P C -2.512 174.611 177.300 -0.295 0.000 1.230 119 P CA -1.027 61.654 63.100 -0.699 0.000 0.788 119 P CB 0.053 31.302 31.700 -0.752 0.000 0.949 120 P HA 0.049 nan 4.420 nan 0.000 0.270 120 P C -0.249 176.951 177.300 -0.167 0.000 1.223 120 P CA -0.003 62.930 63.100 -0.277 0.000 0.785 120 P CB 0.186 31.610 31.700 -0.460 0.000 0.923 121 S N -0.414 115.207 115.700 -0.132 0.000 2.610 121 S HA 0.185 4.657 4.470 0.004 0.000 0.273 121 S C 1.220 175.786 174.600 -0.057 0.000 1.274 121 S CA -0.088 58.062 58.200 -0.083 0.000 1.023 121 S CB 0.601 63.754 63.200 -0.079 0.000 0.962 121 S HN 0.412 nan 8.310 nan 0.000 0.523 122 S N 1.620 117.303 115.700 -0.029 0.000 2.399 122 S HA -0.161 4.311 4.470 0.004 0.000 0.231 122 S C 1.316 175.907 174.600 -0.015 0.000 1.022 122 S CA 1.252 59.446 58.200 -0.009 0.000 0.983 122 S CB -0.746 62.456 63.200 0.003 0.000 0.803 122 S HN 0.835 nan 8.310 nan 0.000 0.480 123 E N 1.527 121.711 120.200 -0.025 0.000 2.153 123 E HA -0.124 4.228 4.350 0.004 0.000 0.194 123 E C 2.185 178.766 176.600 -0.032 0.000 0.988 123 E CA 1.124 57.509 56.400 -0.026 0.000 0.811 123 E CB -0.268 29.415 29.700 -0.029 0.000 0.746 123 E HN 0.671 nan 8.360 nan 0.000 0.466 124 Q N 0.118 119.889 119.800 -0.048 0.000 2.096 124 Q HA -0.061 4.281 4.340 0.004 0.000 0.197 124 Q C 2.092 178.063 176.000 -0.049 0.000 0.964 124 Q CA 0.638 56.406 55.803 -0.059 0.000 0.838 124 Q CB 0.060 28.744 28.738 -0.090 0.000 0.906 124 Q HN 0.296 nan 8.270 nan 0.000 0.444 125 L N 0.139 121.338 121.223 -0.041 0.000 2.012 125 L HA -0.211 4.131 4.340 0.004 0.000 0.210 125 L C 2.463 179.336 176.870 0.006 0.000 1.073 125 L CA 1.671 56.506 54.840 -0.008 0.000 0.748 125 L CB -0.738 41.337 42.059 0.027 0.000 0.891 125 L HN 0.224 nan 8.230 nan 0.000 0.431 126 T N -0.755 113.800 114.554 0.001 0.000 2.721 126 T HA -0.219 4.134 4.350 0.004 0.000 0.268 126 T C 1.930 176.629 174.700 -0.001 0.000 1.038 126 T CA 1.780 63.881 62.100 0.003 0.000 1.145 126 T CB -0.366 68.501 68.868 -0.002 0.000 0.858 126 T HN 0.571 nan 8.240 nan 0.000 0.459 127 S N 0.192 115.887 115.700 -0.010 0.000 2.562 127 S HA 0.354 4.827 4.470 0.004 0.000 0.221 127 S C 1.798 176.393 174.600 -0.008 0.000 0.975 127 S CA 0.557 58.750 58.200 -0.011 0.000 0.918 127 S CB -0.155 63.033 63.200 -0.020 0.000 0.772 127 S HN 0.798 nan 8.310 nan 0.000 0.531 128 G N -0.121 108.677 108.800 -0.004 0.000 2.141 128 G HA2 -0.025 3.937 3.960 0.004 0.000 0.231 128 G HA3 -0.025 3.937 3.960 0.004 0.000 0.231 128 G C 0.245 175.143 174.900 -0.003 0.000 0.984 128 G CA -0.263 44.840 45.100 0.005 0.000 0.660 128 G HN 1.134 nan 8.290 nan 0.000 0.525 129 G N -0.944 107.841 108.800 -0.025 0.000 2.473 129 G HA2 0.913 4.875 3.960 0.004 0.000 0.321 129 G HA3 0.913 4.875 3.960 0.004 0.000 0.321 129 G C -0.451 174.393 174.900 -0.094 0.000 1.200 129 G CA -0.022 45.049 45.100 -0.048 0.000 0.963 129 G HN 1.616 nan 8.290 nan 0.000 0.483 130 A N 0.425 123.159 122.820 -0.143 0.000 2.375 130 A HA 0.754 5.076 4.320 0.004 0.000 0.295 130 A C -0.393 177.009 177.584 -0.304 0.000 1.066 130 A CA -0.500 51.358 52.037 -0.298 0.000 0.722 130 A CB 1.593 20.305 19.000 -0.479 0.000 1.206 130 A HN 0.718 nan 8.150 nan 0.000 0.435 131 S N 1.137 116.657 115.700 -0.299 0.000 2.498 131 S HA 0.541 5.014 4.470 0.004 0.000 0.317 131 S C -0.382 174.061 174.600 -0.261 0.000 1.090 131 S CA -0.453 57.597 58.200 -0.250 0.000 1.089 131 S CB 1.347 64.444 63.200 -0.172 0.000 0.997 131 S HN 0.670 nan 8.310 nan 0.000 0.470 132 V N 4.043 123.802 119.914 -0.260 0.000 2.370 132 V HA 0.482 4.605 4.120 0.004 0.000 0.279 132 V C -0.177 175.920 176.094 0.005 0.000 1.029 132 V CA -0.663 61.569 62.300 -0.113 0.000 0.870 132 V CB 1.191 32.982 31.823 -0.053 0.000 0.984 132 V HN 0.614 nan 8.190 nan 0.000 0.451 133 V N 4.237 124.205 119.914 0.091 0.000 2.459 133 V HA 0.444 4.566 4.120 0.004 0.000 0.295 133 V C -0.221 175.951 176.094 0.130 0.000 1.029 133 V CA -0.407 61.928 62.300 0.059 0.000 0.874 133 V CB 1.796 33.522 31.823 -0.163 0.000 0.985 133 V HN 1.021 nan 8.190 nan 0.000 0.438 134 c N 6.634 125.333 118.600 0.165 0.000 2.396 134 c HA 0.743 5.316 4.570 0.004 0.000 0.321 134 c C -0.900 173.263 174.090 0.122 0.000 1.233 134 c CA -0.633 55.742 56.329 0.076 0.000 1.440 134 c CB 0.172 42.693 42.510 0.018 0.000 2.110 134 c HN 0.662 nan 8.230 nan 0.000 0.473 135 F N 6.417 126.474 119.950 0.179 0.000 2.420 135 F HA 0.620 5.150 4.527 0.004 0.000 0.342 135 F C 0.002 175.861 175.800 0.099 0.000 1.113 135 F CA -1.272 56.816 58.000 0.148 0.000 1.059 135 F CB 1.362 40.483 39.000 0.202 0.000 1.128 135 F HN 0.215 nan 8.300 nan 0.000 0.475 136 L N 4.181 125.597 121.223 0.322 0.000 2.318 136 L HA 0.398 4.741 4.340 0.004 0.000 0.277 136 L C -0.548 176.569 176.870 0.412 0.000 1.008 136 L CA -0.323 54.668 54.840 0.253 0.000 0.846 136 L CB 0.715 42.840 42.059 0.109 0.000 1.220 136 L HN 0.624 nan 8.230 nan 0.000 0.423 137 N N 2.902 121.795 118.700 0.321 0.000 2.284 137 N HA 0.328 5.071 4.740 0.004 0.000 0.300 137 N C -0.409 175.208 175.510 0.177 0.000 1.047 137 N CA -0.767 52.407 53.050 0.207 0.000 0.821 137 N CB 1.209 39.761 38.487 0.109 0.000 1.337 137 N HN 0.460 nan 8.380 nan 0.000 0.482 138 N N 0.543 119.256 118.700 0.021 0.000 2.738 138 N HA -0.200 4.542 4.740 0.004 0.000 0.249 138 N C -1.280 174.268 175.510 0.064 0.000 1.047 138 N CA 0.696 53.734 53.050 -0.020 0.000 0.707 138 N CB -1.499 36.992 38.487 0.007 0.000 0.937 138 N HN 0.409 nan 8.380 nan 0.000 0.545 139 F N -1.988 118.007 119.950 0.076 0.000 2.450 139 F HA 0.813 5.343 4.527 0.004 0.000 0.328 139 F C 0.013 175.977 175.800 0.274 0.000 1.068 139 F CA -1.348 56.664 58.000 0.021 0.000 1.007 139 F CB 1.019 39.846 39.000 -0.289 0.000 1.251 139 F HN 0.024 nan 8.300 nan 0.000 0.492 140 Y N 1.877 122.409 120.300 0.387 0.000 2.376 140 Y HA 0.392 4.944 4.550 0.004 0.000 0.321 140 Y C -2.889 173.303 175.900 0.486 0.000 1.189 140 Y CA -2.224 56.127 58.100 0.419 0.000 1.069 140 Y CB 2.073 40.688 38.460 0.257 0.000 1.292 140 Y HN 0.501 nan 8.280 nan 0.000 0.430 141 P HA 0.088 nan 4.420 nan 0.000 0.275 141 P C -0.255 177.025 177.300 -0.035 0.000 1.270 141 P CA -0.054 62.672 63.100 -0.625 0.000 0.791 141 P CB 0.968 32.391 31.700 -0.462 0.000 1.089 142 K N -0.811 119.351 120.400 -0.397 0.000 2.288 142 K HA -0.011 4.312 4.320 0.004 0.000 0.201 142 K C -0.023 176.636 176.600 0.098 0.000 1.048 142 K CA 0.728 56.800 56.287 -0.359 0.000 0.956 142 K CB -0.489 31.302 32.500 -1.182 0.000 0.746 142 K HN 0.239 nan 8.250 nan 0.000 0.461 143 D N 1.708 122.090 120.400 -0.030 0.000 2.434 143 D HA 0.155 4.797 4.640 0.004 0.000 0.252 143 D C -0.460 175.868 176.300 0.046 0.000 1.185 143 D CA 0.633 54.616 54.000 -0.028 0.000 0.886 143 D CB 0.865 41.599 40.800 -0.111 0.000 1.148 143 D HN 0.239 nan 8.370 nan 0.000 0.483 144 I N 2.070 122.672 120.570 0.053 0.000 2.842 144 I HA 0.172 4.345 4.170 0.004 0.000 0.297 144 I C -1.454 174.691 176.117 0.047 0.000 1.380 144 I CA -0.676 60.618 61.300 -0.010 0.000 1.018 144 I CB 2.059 39.859 38.000 -0.334 0.000 1.311 144 I HN 0.125 nan 8.210 nan 0.000 0.439 145 N N 4.856 123.558 118.700 0.005 0.000 2.296 145 N HA 0.495 5.237 4.740 0.004 0.000 0.294 145 N C -1.650 173.858 175.510 -0.004 0.000 1.033 145 N CA -0.392 52.681 53.050 0.038 0.000 0.839 145 N CB 3.091 41.594 38.487 0.027 0.000 1.395 145 N HN 0.230 nan 8.380 nan 0.000 0.479 146 V N 1.956 121.884 119.914 0.024 0.000 2.581 146 V HA 0.458 4.580 4.120 0.004 0.000 0.303 146 V C -0.576 175.500 176.094 -0.029 0.000 1.041 146 V CA -0.438 61.832 62.300 -0.050 0.000 0.907 146 V CB 1.742 33.534 31.823 -0.052 0.000 0.994 146 V HN 0.568 nan 8.190 nan 0.000 0.442 147 K N 5.086 125.404 120.400 -0.136 0.000 2.427 147 K HA 0.418 4.740 4.320 0.004 0.000 0.252 147 K C -1.987 174.495 176.600 -0.197 0.000 0.931 147 K CA -0.605 55.647 56.287 -0.060 0.000 0.793 147 K CB 1.701 34.181 32.500 -0.033 0.000 1.211 147 K HN 0.686 nan 8.250 nan 0.000 0.426 148 W N 2.818 124.126 121.300 0.013 0.000 2.551 148 W HA 0.432 5.094 4.660 0.004 0.000 0.330 148 W C -0.246 176.267 176.519 -0.010 0.000 1.063 148 W CA -0.530 56.823 57.345 0.014 0.000 1.222 148 W CB 1.530 31.007 29.460 0.028 0.000 1.349 148 W HN 0.293 nan 8.180 nan 0.000 0.536 149 K N 3.545 124.070 120.400 0.210 0.000 2.463 149 K HA 0.519 4.841 4.320 0.004 0.000 0.255 149 K C -0.941 175.677 176.600 0.030 0.000 0.942 149 K CA -0.577 55.759 56.287 0.082 0.000 0.814 149 K CB 1.606 34.111 32.500 0.009 0.000 1.122 149 K HN 0.342 nan 8.250 nan 0.000 0.425 150 I N 2.787 123.311 120.570 -0.076 0.000 2.354 150 I HA 0.119 4.291 4.170 0.004 0.000 0.292 150 I C -0.215 175.770 176.117 -0.220 0.000 0.989 150 I CA -0.545 60.579 61.300 -0.293 0.000 1.188 150 I CB 1.460 39.167 38.000 -0.489 0.000 1.342 150 I HN 0.672 nan 8.210 nan 0.000 0.457 151 D N 5.762 126.022 120.400 -0.234 0.000 2.706 151 D HA -0.219 4.424 4.640 0.004 0.000 0.230 151 D C 1.202 177.461 176.300 -0.070 0.000 1.184 151 D CA 1.554 55.484 54.000 -0.116 0.000 0.628 151 D CB -0.654 40.131 40.800 -0.025 0.000 1.019 151 D HN 1.158 nan 8.370 nan 0.000 0.415 152 G N -0.862 107.895 108.800 -0.072 0.000 2.253 152 G HA2 -0.323 3.640 3.960 0.004 0.000 0.251 152 G HA3 -0.323 3.640 3.960 0.004 0.000 0.251 152 G C 0.354 175.236 174.900 -0.031 0.000 0.998 152 G CA 0.730 45.804 45.100 -0.044 0.000 0.621 152 G HN 1.212 nan 8.290 nan 0.000 0.524 153 S N 0.315 115.994 115.700 -0.035 0.000 2.457 153 S HA 0.585 5.058 4.470 0.004 0.000 0.289 153 S C 0.020 174.615 174.600 -0.009 0.000 1.163 153 S CA 0.315 58.503 58.200 -0.019 0.000 1.078 153 S CB 2.041 65.232 63.200 -0.015 0.000 0.987 153 S HN 0.700 nan 8.310 nan 0.000 0.482 154 E N 1.948 122.155 120.200 0.011 0.000 2.585 154 E HA -0.049 4.303 4.350 0.004 0.000 0.252 154 E C -0.066 176.561 176.600 0.045 0.000 0.981 154 E CA -0.093 56.331 56.400 0.040 0.000 0.943 154 E CB 0.386 30.108 29.700 0.037 0.000 0.923 154 E HN 0.556 nan 8.360 nan 0.000 0.486 155 R N 3.585 124.136 120.500 0.086 0.000 2.407 155 R HA 0.169 4.511 4.340 0.004 0.000 0.303 155 R C 0.045 176.398 176.300 0.089 0.000 0.981 155 R CA 0.028 56.164 56.100 0.060 0.000 0.905 155 R CB 1.142 31.463 30.300 0.036 0.000 1.099 155 R HN 0.723 nan 8.270 nan 0.000 0.459 156 Q N 1.466 121.292 119.800 0.044 0.000 2.342 156 Q HA 0.268 4.610 4.340 0.004 0.000 0.261 156 Q C -0.447 175.561 176.000 0.014 0.000 0.841 156 Q CA -0.112 55.721 55.803 0.051 0.000 0.969 156 Q CB 0.655 29.423 28.738 0.051 0.000 1.136 156 Q HN 0.545 nan 8.270 nan 0.000 0.528 157 N N 0.113 118.808 118.700 -0.009 0.000 2.530 157 N HA 0.287 5.029 4.740 0.004 0.000 0.273 157 N C 0.423 175.896 175.510 -0.061 0.000 1.173 157 N CA 1.202 54.238 53.050 -0.022 0.000 0.967 157 N CB 1.074 39.553 38.487 -0.014 0.000 1.109 157 N HN 0.325 nan 8.380 nan 0.000 0.453 158 G N -0.224 108.541 108.800 -0.057 0.000 2.155 158 G HA2 -0.244 3.719 3.960 0.004 0.000 0.257 158 G HA3 -0.244 3.719 3.960 0.004 0.000 0.257 158 G C -0.355 174.461 174.900 -0.140 0.000 0.983 158 G CA 0.161 45.208 45.100 -0.088 0.000 0.676 158 G HN 0.457 nan 8.290 nan 0.000 0.528 159 V N 1.594 121.434 119.914 -0.123 0.000 2.348 159 V HA 0.583 4.705 4.120 0.004 0.000 0.270 159 V C 0.626 176.702 176.094 -0.031 0.000 1.037 159 V CA -0.394 61.823 62.300 -0.139 0.000 0.872 159 V CB 1.340 33.101 31.823 -0.103 0.000 1.002 159 V HN 0.314 nan 8.190 nan 0.000 0.464 160 L N 5.742 126.943 121.223 -0.038 0.000 2.329 160 L HA 0.634 4.976 4.340 0.004 0.000 0.279 160 L C -0.153 176.700 176.870 -0.028 0.000 1.014 160 L CA -0.482 54.354 54.840 -0.006 0.000 0.814 160 L CB 1.699 43.751 42.059 -0.012 0.000 1.257 160 L HN 0.544 nan 8.230 nan 0.000 0.424 161 N N 1.075 119.724 118.700 -0.085 0.000 2.362 161 N HA 0.544 5.287 4.740 0.004 0.000 0.299 161 N C -1.165 174.010 175.510 -0.559 0.000 1.170 161 N CA -0.493 52.340 53.050 -0.362 0.000 0.825 161 N CB 2.267 40.435 38.487 -0.531 0.000 1.299 161 N HN 0.442 nan 8.380 nan 0.000 0.502 162 S N 0.302 115.560 115.700 -0.737 0.000 2.572 162 S HA 0.583 5.055 4.470 0.004 0.000 0.274 162 S C -1.781 172.553 174.600 -0.443 0.000 1.150 162 S CA -0.756 57.203 58.200 -0.402 0.000 0.944 162 S CB 0.658 63.806 63.200 -0.087 0.000 1.071 162 S HN 0.415 nan 8.310 nan 0.000 0.479 163 W N 2.996 124.372 121.300 0.127 0.000 2.627 163 W HA 0.393 5.056 4.660 0.004 0.000 0.339 163 W C 0.400 176.988 176.519 0.115 0.000 1.058 163 W CA -0.871 56.563 57.345 0.148 0.000 1.223 163 W CB 1.629 31.183 29.460 0.157 0.000 1.389 163 W HN 0.740 nan 8.180 nan 0.000 0.541 164 T N -1.353 113.379 114.554 0.297 0.000 2.899 164 T HA 0.176 4.529 4.350 0.004 0.000 0.284 164 T C 0.116 174.958 174.700 0.237 0.000 1.004 164 T CA -0.655 61.556 62.100 0.186 0.000 1.043 164 T CB 1.827 70.734 68.868 0.065 0.000 1.013 164 T HN 0.218 nan 8.240 nan 0.000 0.518 165 D N 0.717 121.208 120.400 0.152 0.000 2.363 165 D HA 0.023 4.666 4.640 0.004 0.000 0.240 165 D C 0.459 176.751 176.300 -0.014 0.000 1.236 165 D CA 0.003 54.086 54.000 0.138 0.000 0.927 165 D CB 0.577 41.426 40.800 0.082 0.000 1.150 165 D HN 0.642 nan 8.370 nan 0.000 0.458 166 Q N 0.855 120.573 119.800 -0.136 0.000 2.315 166 Q HA -0.065 4.277 4.340 0.004 0.000 0.289 166 Q C -0.325 175.501 176.000 -0.289 0.000 1.044 166 Q CA 0.226 55.697 55.803 -0.553 0.000 0.920 166 Q CB 0.628 29.109 28.738 -0.429 0.000 1.214 166 Q HN 0.322 nan 8.270 nan 0.000 0.392 167 D N 1.629 121.834 120.400 -0.325 0.000 2.312 167 D HA -0.004 4.639 4.640 0.004 0.000 0.252 167 D C 0.367 176.591 176.300 -0.127 0.000 1.150 167 D CA 0.039 53.929 54.000 -0.184 0.000 0.870 167 D CB 1.043 41.735 40.800 -0.181 0.000 1.153 167 D HN 0.663 nan 8.370 nan 0.000 0.457 168 S N 3.067 118.721 115.700 -0.076 0.000 2.607 168 S HA -0.011 4.462 4.470 0.004 0.000 0.224 168 S C 1.126 175.703 174.600 -0.038 0.000 0.969 168 S CA 0.286 58.461 58.200 -0.042 0.000 0.927 168 S CB 0.143 63.335 63.200 -0.014 0.000 0.772 168 S HN 0.464 nan 8.310 nan 0.000 0.533 169 K N 1.075 121.442 120.400 -0.055 0.000 2.244 169 K HA 0.082 4.404 4.320 0.004 0.000 0.200 169 K C 0.629 177.197 176.600 -0.054 0.000 1.052 169 K CA 1.081 57.340 56.287 -0.046 0.000 0.980 169 K CB 0.142 32.616 32.500 -0.044 0.000 0.838 169 K HN 0.556 nan 8.250 nan 0.000 0.481 170 D N -1.737 118.617 120.400 -0.077 0.000 2.530 170 D HA 0.074 4.717 4.640 0.004 0.000 0.253 170 D C -0.286 175.941 176.300 -0.122 0.000 1.338 170 D CA -0.120 53.830 54.000 -0.084 0.000 0.806 170 D CB 0.493 41.253 40.800 -0.067 0.000 1.160 170 D HN -0.111 nan 8.370 nan 0.000 0.514 171 S N -0.766 114.845 115.700 -0.148 0.000 3.382 171 S HA -0.186 4.287 4.470 0.004 0.000 0.293 171 S C 0.693 175.147 174.600 -0.244 0.000 1.262 171 S CA 1.206 59.286 58.200 -0.201 0.000 0.969 171 S CB -2.615 60.465 63.200 -0.200 0.000 1.136 171 S HN 0.892 nan 8.310 nan 0.000 0.635 172 T N -1.380 113.043 114.554 -0.219 0.000 2.880 172 T HA 0.753 5.105 4.350 0.004 0.000 0.279 172 T C -0.180 174.265 174.700 -0.425 0.000 0.990 172 T CA -0.548 61.465 62.100 -0.144 0.000 0.938 172 T CB 0.857 69.681 68.868 -0.072 0.000 1.206 172 T HN 0.179 nan 8.240 nan 0.000 0.573 173 Y N -1.131 118.972 120.300 -0.327 0.000 2.630 173 Y HA 0.716 5.268 4.550 0.004 0.000 0.337 173 Y C 0.425 175.791 175.900 -0.891 0.000 1.051 173 Y CA -0.951 56.829 58.100 -0.534 0.000 1.121 173 Y CB 2.493 40.644 38.460 -0.515 0.000 1.299 173 Y HN 0.796 nan 8.280 nan 0.000 0.498 174 S N 1.745 117.250 115.700 -0.325 0.000 2.579 174 S HA 0.702 5.174 4.470 0.004 0.000 0.272 174 S C -1.552 173.169 174.600 0.202 0.000 1.141 174 S CA -0.878 57.272 58.200 -0.083 0.000 0.843 174 S CB 2.043 65.204 63.200 -0.065 0.000 1.122 174 S HN 0.618 nan 8.310 nan 0.000 0.468 175 M N 2.656 122.442 119.600 0.309 0.000 2.421 175 M HA 0.493 4.976 4.480 0.004 0.000 0.287 175 M C -1.522 174.840 176.300 0.104 0.000 1.183 175 M CA -0.411 54.963 55.300 0.123 0.000 0.916 175 M CB 1.995 34.674 32.600 0.133 0.000 1.701 175 M HN 0.779 nan 8.290 nan 0.000 0.470 176 S N 2.278 117.984 115.700 0.011 0.000 2.501 176 S HA 0.726 5.198 4.470 0.004 0.000 0.301 176 S C -0.825 173.799 174.600 0.039 0.000 1.096 176 S CA -0.620 57.695 58.200 0.192 0.000 1.063 176 S CB 1.940 65.333 63.200 0.322 0.000 1.042 176 S HN 0.662 nan 8.310 nan 0.000 0.494 177 S N 1.447 117.244 115.700 0.162 0.000 2.552 177 S HA 0.658 5.130 4.470 0.004 0.000 0.314 177 S C -1.080 173.705 174.600 0.308 0.000 1.099 177 S CA -0.453 57.886 58.200 0.231 0.000 1.070 177 S CB 0.988 64.415 63.200 0.380 0.000 0.998 177 S HN 0.810 nan 8.310 nan 0.000 0.474 178 T N 5.241 119.865 114.554 0.117 0.000 2.833 178 T HA 0.375 4.727 4.350 0.004 0.000 0.297 178 T C -0.793 173.762 174.700 -0.242 0.000 1.015 178 T CA -0.375 61.706 62.100 -0.031 0.000 0.963 178 T CB 0.855 69.702 68.868 -0.034 0.000 0.955 178 T HN 0.556 nan 8.240 nan 0.000 0.449 179 L N 4.407 125.305 121.223 -0.541 0.000 2.260 179 L HA 0.548 4.890 4.340 0.004 0.000 0.289 179 L C -0.199 176.444 176.870 -0.378 0.000 1.057 179 L CA 0.353 54.799 54.840 -0.657 0.000 0.811 179 L CB 0.625 41.955 42.059 -1.215 0.000 1.184 179 L HN 0.512 nan 8.230 nan 0.000 0.429 180 T N 6.709 121.112 114.554 -0.253 0.000 2.771 180 T HA 0.684 5.036 4.350 0.004 0.000 0.281 180 T C -0.308 174.314 174.700 -0.130 0.000 0.982 180 T CA -0.303 61.692 62.100 -0.176 0.000 0.978 180 T CB 0.851 69.645 68.868 -0.124 0.000 0.930 180 T HN 0.472 nan 8.240 nan 0.000 0.447 181 L N 1.672 122.830 121.223 -0.109 0.000 2.303 181 L HA 0.657 5.000 4.340 0.004 0.000 0.256 181 L C 0.762 177.622 176.870 -0.017 0.000 1.034 181 L CA -1.425 53.395 54.840 -0.033 0.000 0.832 181 L CB 1.771 43.854 42.059 0.040 0.000 1.403 181 L HN 0.598 nan 8.230 nan 0.000 0.419 182 T N -3.192 111.378 114.554 0.026 0.000 2.860 182 T HA 0.125 4.477 4.350 0.004 0.000 0.299 182 T C 0.849 175.600 174.700 0.086 0.000 1.045 182 T CA -0.529 61.592 62.100 0.036 0.000 1.071 182 T CB 1.314 70.207 68.868 0.041 0.000 0.985 182 T HN 0.733 nan 8.240 nan 0.000 0.537 183 K N 0.656 121.104 120.400 0.080 0.000 2.044 183 K HA -0.233 4.089 4.320 0.004 0.000 0.210 183 K C 1.457 178.165 176.600 0.179 0.000 1.049 183 K CA 2.102 58.477 56.287 0.147 0.000 0.927 183 K CB -0.354 32.205 32.500 0.099 0.000 0.713 183 K HN 0.638 nan 8.250 nan 0.000 0.443 184 D N 0.594 121.063 120.400 0.114 0.000 2.103 184 D HA -0.220 4.422 4.640 0.004 0.000 0.190 184 D C 1.859 178.234 176.300 0.124 0.000 0.997 184 D CA 1.652 55.709 54.000 0.094 0.000 0.833 184 D CB -0.381 40.456 40.800 0.063 0.000 0.961 184 D HN 0.392 nan 8.370 nan 0.000 0.447 185 E N -0.464 119.823 120.200 0.145 0.000 2.160 185 E HA -0.229 4.124 4.350 0.004 0.000 0.195 185 E C 2.040 178.831 176.600 0.318 0.000 0.991 185 E CA 0.864 57.382 56.400 0.197 0.000 0.810 185 E CB -0.366 29.426 29.700 0.153 0.000 0.742 185 E HN 0.402 nan 8.360 nan 0.000 0.466 186 Y N 0.842 121.244 120.300 0.169 0.000 2.263 186 Y HA -0.026 4.527 4.550 0.004 0.000 0.292 186 Y C 1.750 177.799 175.900 0.249 0.000 1.130 186 Y CA 1.464 59.702 58.100 0.231 0.000 1.179 186 Y CB 0.087 38.588 38.460 0.070 0.000 0.998 186 Y HN 0.011 nan 8.280 nan 0.000 0.532 187 E N 0.944 121.181 120.200 0.061 0.000 2.106 187 E HA -0.163 4.189 4.350 0.004 0.000 0.192 187 E C 1.560 178.122 176.600 -0.064 0.000 0.984 187 E CA 1.310 57.679 56.400 -0.052 0.000 0.806 187 E CB -0.358 29.352 29.700 0.017 0.000 0.750 187 E HN 0.656 nan 8.360 nan 0.000 0.458 188 R N 0.697 121.181 120.500 -0.027 0.000 2.547 188 R HA 0.145 4.487 4.340 0.004 0.000 0.258 188 R C 0.059 176.112 176.300 -0.411 0.000 1.115 188 R CA 0.141 56.144 56.100 -0.161 0.000 1.152 188 R CB -0.085 30.123 30.300 -0.153 0.000 1.221 188 R HN 0.082 nan 8.270 nan 0.000 0.539 189 H N -0.347 118.666 119.070 -0.095 0.000 2.980 189 H HA 0.179 4.737 4.556 0.004 0.000 0.367 189 H C -0.408 174.795 175.328 -0.208 0.000 1.206 189 H CA -0.807 55.133 56.048 -0.180 0.000 1.126 189 H CB 2.219 31.815 29.762 -0.277 0.000 1.838 189 H HN 0.041 nan 8.280 nan 0.000 0.552 190 N N 0.526 119.150 118.700 -0.127 0.000 2.622 190 N HA -0.063 4.679 4.740 0.004 0.000 0.213 190 N C 0.048 175.454 175.510 -0.175 0.000 1.037 190 N CA 0.327 53.307 53.050 -0.117 0.000 0.999 190 N CB 0.627 39.061 38.487 -0.088 0.000 1.342 190 N HN 0.464 nan 8.380 nan 0.000 0.465 191 S N -0.074 115.463 115.700 -0.272 0.000 2.462 191 S HA 0.421 4.893 4.470 0.004 0.000 0.294 191 S C -1.310 173.006 174.600 -0.475 0.000 1.144 191 S CA -0.661 57.363 58.200 -0.293 0.000 1.088 191 S CB 0.783 63.880 63.200 -0.171 0.000 1.009 191 S HN 0.243 nan 8.310 nan 0.000 0.484 192 Y N 1.724 121.760 120.300 -0.440 0.000 2.328 192 Y HA 0.562 5.115 4.550 0.004 0.000 0.336 192 Y C 0.771 176.600 175.900 -0.119 0.000 0.960 192 Y CA -0.486 57.465 58.100 -0.248 0.000 1.134 192 Y CB 2.241 40.514 38.460 -0.313 0.000 1.166 192 Y HN 0.923 nan 8.280 nan 0.000 0.464 193 T N -0.116 114.524 114.554 0.143 0.000 2.893 193 T HA 0.578 4.930 4.350 0.004 0.000 0.291 193 T C -1.191 173.397 174.700 -0.186 0.000 1.028 193 T CA -0.786 61.319 62.100 0.008 0.000 0.995 193 T CB 1.487 70.328 68.868 -0.045 0.000 1.051 193 T HN 0.746 nan 8.240 nan 0.000 0.470 194 c N 3.302 121.680 118.600 -0.370 0.000 2.340 194 c HA 0.666 5.239 4.570 0.004 0.000 0.323 194 c C -0.613 173.237 174.090 -0.400 0.000 1.260 194 c CA -0.311 55.585 56.329 -0.722 0.000 1.464 194 c CB -0.161 41.859 42.510 -0.816 0.000 2.156 194 c HN 0.992 nan 8.230 nan 0.000 0.476 195 E N 3.896 123.874 120.200 -0.370 0.000 2.176 195 E HA 0.616 4.969 4.350 0.004 0.000 0.267 195 E C -0.769 175.724 176.600 -0.180 0.000 0.893 195 E CA -0.363 55.912 56.400 -0.208 0.000 0.761 195 E CB 2.012 31.627 29.700 -0.140 0.000 1.133 195 E HN 0.790 nan 8.360 nan 0.000 0.409 196 A N 2.610 125.350 122.820 -0.134 0.000 2.311 196 A HA 0.503 4.825 4.320 0.004 0.000 0.306 196 A C -0.426 177.114 177.584 -0.072 0.000 1.189 196 A CA -0.657 51.310 52.037 -0.116 0.000 0.791 196 A CB 0.995 19.913 19.000 -0.136 0.000 1.172 196 A HN 0.468 nan 8.150 nan 0.000 0.481 197 T N 3.166 117.688 114.554 -0.053 0.000 2.758 197 T HA 0.539 4.892 4.350 0.004 0.000 0.285 197 T C -0.565 174.142 174.700 0.012 0.000 0.981 197 T CA -0.094 61.993 62.100 -0.021 0.000 0.965 197 T CB 0.391 69.243 68.868 -0.027 0.000 0.927 197 T HN 0.702 nan 8.240 nan 0.000 0.448 198 H N 1.806 120.819 119.070 -0.094 0.000 2.894 198 H HA 0.286 4.845 4.556 0.004 0.000 0.367 198 H C 0.883 176.182 175.328 -0.048 0.000 1.144 198 H CA -0.683 55.306 56.048 -0.099 0.000 1.180 198 H CB 1.880 31.561 29.762 -0.135 0.000 1.758 198 H HN 0.622 nan 8.280 nan 0.000 0.541 199 K N 1.132 121.172 120.400 -0.599 0.000 2.137 199 K HA -0.246 4.076 4.320 0.004 0.000 0.216 199 K C 1.417 177.946 176.600 -0.118 0.000 1.052 199 K CA 2.941 59.009 56.287 -0.365 0.000 0.939 199 K CB -0.258 31.956 32.500 -0.475 0.000 0.724 199 K HN 0.699 nan 8.250 nan 0.000 0.465 200 T N -2.206 112.375 114.554 0.044 0.000 3.077 200 T HA -0.031 4.321 4.350 0.004 0.000 0.269 200 T C 0.657 175.409 174.700 0.087 0.000 1.146 200 T CA 0.642 62.827 62.100 0.142 0.000 1.091 200 T CB -0.063 68.967 68.868 0.271 0.000 0.892 200 T HN 0.172 nan 8.240 nan 0.000 0.533 201 S N 0.132 115.866 115.700 0.056 0.000 2.582 201 S HA 0.373 4.845 4.470 0.004 0.000 0.287 201 S C 0.916 175.522 174.600 0.011 0.000 1.146 201 S CA -0.057 58.163 58.200 0.033 0.000 0.941 201 S CB 1.185 64.409 63.200 0.041 0.000 1.115 201 S HN 0.351 nan 8.310 nan 0.000 0.458 202 T N 1.550 116.105 114.554 0.002 0.000 2.833 202 T HA 0.052 4.405 4.350 0.004 0.000 0.269 202 T C 0.888 175.584 174.700 -0.007 0.000 1.054 202 T CA 0.984 63.080 62.100 -0.007 0.000 1.135 202 T CB -0.337 68.527 68.868 -0.007 0.000 0.869 202 T HN 0.482 nan 8.240 nan 0.000 0.466 203 S N 3.591 119.290 115.700 -0.003 0.000 2.537 203 S HA 0.435 4.907 4.470 0.004 0.000 0.275 203 S C -2.212 172.383 174.600 -0.008 0.000 1.272 203 S CA -1.245 56.952 58.200 -0.006 0.000 1.050 203 S CB 1.063 64.261 63.200 -0.004 0.000 0.961 203 S HN 0.385 nan 8.310 nan 0.000 0.496 204 P HA 0.266 nan 4.420 nan 0.000 0.272 204 P C -0.775 176.509 177.300 -0.028 0.000 1.230 204 P CA -0.361 62.724 63.100 -0.026 0.000 0.788 204 P CB 0.496 32.173 31.700 -0.038 0.000 0.949 205 I N 1.133 121.681 120.570 -0.037 0.000 2.353 205 I HA 0.287 4.459 4.170 0.004 0.000 0.293 205 I C 0.552 176.629 176.117 -0.066 0.000 0.992 205 I CA -0.841 60.434 61.300 -0.041 0.000 1.268 205 I CB 1.547 39.525 38.000 -0.037 0.000 1.387 205 I HN 0.135 nan 8.210 nan 0.000 0.478 206 V N 4.477 124.355 119.914 -0.061 0.000 2.735 206 V HA 0.688 4.810 4.120 0.004 0.000 0.310 206 V C -0.906 175.146 176.094 -0.071 0.000 1.061 206 V CA -0.572 61.681 62.300 -0.080 0.000 0.913 206 V CB 2.088 33.871 31.823 -0.067 0.000 1.005 206 V HN 0.621 nan 8.190 nan 0.000 0.428 207 K N 3.140 123.486 120.400 -0.090 0.000 2.468 207 K HA 0.797 5.119 4.320 0.004 0.000 0.252 207 K C -0.980 175.604 176.600 -0.027 0.000 0.932 207 K CA -0.268 55.983 56.287 -0.060 0.000 0.794 207 K CB 2.313 34.762 32.500 -0.084 0.000 1.241 207 K HN 1.206 nan 8.250 nan 0.000 0.428 208 S N 0.812 116.537 115.700 0.042 0.000 2.588 208 S HA 0.814 5.286 4.470 0.004 0.000 0.269 208 S C -0.934 173.798 174.600 0.221 0.000 1.157 208 S CA -1.030 57.230 58.200 0.100 0.000 0.824 208 S CB 1.270 64.474 63.200 0.005 0.000 1.126 208 S HN 0.541 nan 8.310 nan 0.000 0.464 209 F N -0.876 119.128 119.950 0.091 0.000 2.643 209 F HA 0.831 5.360 4.527 0.004 0.000 0.314 209 F C -1.371 174.516 175.800 0.145 0.000 1.096 209 F CA -1.024 57.032 58.000 0.093 0.000 0.953 209 F CB 1.014 40.066 39.000 0.087 0.000 1.345 209 F HN 0.479 nan 8.300 nan 0.000 0.468 210 N N 1.112 119.905 118.700 0.154 0.000 2.405 210 N HA 0.352 5.095 4.740 0.004 0.000 0.299 210 N C 0.393 176.048 175.510 0.241 0.000 1.075 210 N CA -0.866 52.226 53.050 0.070 0.000 0.884 210 N CB 2.185 40.701 38.487 0.048 0.000 1.194 210 N HN 0.835 nan 8.380 nan 0.000 0.491 211 R N 0.614 121.216 120.500 0.170 0.000 2.193 211 R HA -0.089 4.254 4.340 0.004 0.000 0.229 211 R C -0.106 176.290 176.300 0.160 0.000 1.110 211 R CA 1.002 57.232 56.100 0.217 0.000 0.988 211 R CB -0.062 30.248 30.300 0.017 0.000 0.871 211 R HN 0.683 nan 8.270 nan 0.000 0.458 212 N N 0.000 118.765 118.700 0.109 0.000 1.763 212 N HA 0.000 4.742 4.740 0.004 0.000 0.220 212 N CA 0.000 53.098 53.050 0.079 0.000 0.885 212 N CB 0.000 38.514 38.487 0.044 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667