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 3olk_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 0.000 176.606 176.600 0.009 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 D N -0.344 120.062 120.400 0.011 0.000 3.236 2 D HA 0.379 5.020 4.640 0.000 0.000 0.325 2 D C -2.444 173.862 176.300 0.010 0.000 1.352 2 D CA -1.236 52.770 54.000 0.009 0.000 0.979 2 D CB 0.101 40.907 40.800 0.010 0.000 1.410 2 D HN -0.213 nan 8.370 nan 0.000 0.588 3 P HA 0.308 nan 4.420 nan 0.000 0.271 3 P C -2.091 175.218 177.300 0.014 0.000 1.220 3 P CA -0.519 62.586 63.100 0.009 0.000 0.768 3 P CB 0.277 31.980 31.700 0.005 0.000 0.848 4 P HA 0.000 nan 4.420 nan 0.000 0.273 4 P C -0.700 176.617 177.300 0.028 0.000 1.252 4 P CA -0.221 62.894 63.100 0.024 0.000 0.809 4 P CB 0.493 32.205 31.700 0.020 0.000 1.017 5 A N -0.030 122.817 122.820 0.045 0.000 2.340 5 A HA 0.369 4.689 4.320 0.000 0.000 0.268 5 A C 0.911 178.520 177.584 0.042 0.000 1.100 5 A CA -0.515 51.556 52.037 0.057 0.000 0.803 5 A CB -0.468 18.596 19.000 0.107 0.000 1.043 5 A HN 0.786 nan 8.150 nan 0.000 0.488 6 c N 0.268 118.885 118.600 0.029 0.000 2.746 6 c HA 0.497 5.068 4.570 0.000 0.000 0.403 6 c C 1.587 175.682 174.090 0.009 0.000 1.270 6 c CA 0.050 56.382 56.329 0.006 0.000 1.978 6 c CB -0.936 41.565 42.510 -0.014 0.000 2.724 6 c HN 2.586 nan 8.230 nan 0.000 0.678 7 G N 1.341 110.127 108.800 -0.022 0.000 2.143 7 G HA2 -0.142 3.818 3.960 0.000 0.000 0.248 7 G HA3 -0.142 3.818 3.960 0.000 0.000 0.248 7 G C 0.337 175.203 174.900 -0.057 0.000 0.991 7 G CA 0.622 45.694 45.100 -0.047 0.000 0.689 7 G HN 2.221 nan 8.290 nan 0.000 0.522 8 S N -0.929 114.748 115.700 -0.038 0.000 3.317 8 S HA -0.239 4.231 4.470 0.000 0.000 0.358 8 S C 0.825 175.382 174.600 -0.072 0.000 0.945 8 S CA 1.158 59.330 58.200 -0.047 0.000 1.279 8 S CB -1.254 61.912 63.200 -0.057 0.000 0.905 8 S HN 0.916 nan 8.310 nan 0.000 0.507 9 I N 0.877 121.425 120.570 -0.038 0.000 2.556 9 I HA 0.100 4.270 4.170 0.000 0.000 0.284 9 I C 0.763 176.859 176.117 -0.034 0.000 1.114 9 I CA -0.491 60.788 61.300 -0.035 0.000 1.418 9 I CB 0.627 38.668 38.000 0.069 0.000 1.394 9 I HN 0.053 nan 8.210 nan 0.000 0.552 10 V N 8.909 128.748 119.914 -0.126 0.000 2.439 10 V HA 0.121 4.241 4.120 0.000 0.000 0.271 10 V C -1.862 174.334 176.094 0.170 0.000 1.040 10 V CA -1.397 60.866 62.300 -0.061 0.000 1.002 10 V CB 0.122 31.752 31.823 -0.322 0.000 1.000 10 V HN 0.611 nan 8.190 nan 0.000 0.477 11 P HA 0.229 nan 4.420 nan 0.000 0.271 11 P C 0.828 178.181 177.300 0.090 0.000 1.218 11 P CA -0.341 62.840 63.100 0.134 0.000 0.780 11 P CB 0.828 32.563 31.700 0.058 0.000 0.901 12 R N 1.789 122.266 120.500 -0.038 0.000 2.206 12 R HA -0.259 4.081 4.340 0.000 0.000 0.240 12 R C 2.244 178.087 176.300 -0.762 0.000 1.117 12 R CA 2.217 57.989 56.100 -0.547 0.000 0.915 12 R CB -0.665 29.425 30.300 -0.350 0.000 0.888 12 R HN 0.523 nan 8.270 nan 0.000 0.432 13 R N 0.283 120.568 120.500 -0.357 0.000 2.117 13 R HA -0.206 4.134 4.340 0.000 0.000 0.243 13 R C 2.331 178.538 176.300 -0.155 0.000 1.143 13 R CA 1.692 57.643 56.100 -0.248 0.000 0.968 13 R CB -0.332 29.890 30.300 -0.131 0.000 0.863 13 R HN 0.475 nan 8.270 nan 0.000 0.444 14 E N 0.560 120.724 120.200 -0.060 0.000 2.204 14 E HA -0.164 4.186 4.350 0.000 0.000 0.194 14 E C 1.106 177.813 176.600 0.180 0.000 0.989 14 E CA 1.013 57.452 56.400 0.065 0.000 0.824 14 E CB 0.046 29.813 29.700 0.113 0.000 0.756 14 E HN 0.599 nan 8.360 nan 0.000 0.477 15 W N 0.025 121.385 121.300 0.101 0.000 3.223 15 W HA 0.370 5.030 4.660 0.001 0.000 0.389 15 W C -0.595 175.957 176.519 0.056 0.000 1.118 15 W CA -0.571 56.841 57.345 0.113 0.000 1.902 15 W CB -0.248 29.333 29.460 0.202 0.000 1.094 15 W HN -0.107 nan 8.180 nan 0.000 0.666 16 R N 0.883 121.354 120.500 -0.048 0.000 3.336 16 R HA -0.171 4.169 4.340 0.000 0.000 0.260 16 R C 0.377 176.510 176.300 -0.279 0.000 1.032 16 R CA 0.701 56.727 56.100 -0.122 0.000 0.693 16 R CB -2.016 28.293 30.300 0.015 0.000 1.134 16 R HN 0.289 nan 8.270 nan 0.000 0.433 17 A N 0.990 123.354 122.820 -0.761 0.000 2.440 17 A HA 0.393 4.713 4.320 0.000 0.000 0.251 17 A C 0.804 178.168 177.584 -0.368 0.000 1.089 17 A CA -0.340 51.170 52.037 -0.878 0.000 0.779 17 A CB 0.393 18.465 19.000 -1.546 0.000 1.022 17 A HN 0.338 nan 8.150 nan 0.000 0.492 18 L N 1.872 122.983 121.223 -0.186 0.000 2.456 18 L HA 0.312 4.653 4.340 0.000 0.000 0.272 18 L C 1.213 178.021 176.870 -0.103 0.000 1.189 18 L CA -0.240 54.543 54.840 -0.095 0.000 0.846 18 L CB 0.490 42.533 42.059 -0.026 0.000 1.111 18 L HN 0.852 nan 8.230 nan 0.000 0.475 19 A N 2.869 125.642 122.820 -0.080 0.000 2.520 19 A HA 0.173 4.493 4.320 0.000 0.000 0.235 19 A C 0.419 177.984 177.584 -0.031 0.000 1.065 19 A CA 0.053 52.051 52.037 -0.066 0.000 0.764 19 A CB 0.322 19.294 19.000 -0.047 0.000 1.002 19 A HN 0.685 nan 8.150 nan 0.000 0.502 20 S N -0.123 115.563 115.700 -0.023 0.000 2.601 20 S HA 0.329 4.799 4.470 0.000 0.000 0.271 20 S C 0.386 174.992 174.600 0.010 0.000 1.305 20 S CA -0.389 57.816 58.200 0.007 0.000 1.022 20 S CB 0.393 63.600 63.200 0.011 0.000 0.940 20 S HN 0.628 nan 8.310 nan 0.000 0.525 21 E N 1.580 121.794 120.200 0.024 0.000 2.812 21 E HA 0.186 4.536 4.350 0.000 0.000 0.211 21 E C -0.606 176.006 176.600 0.019 0.000 0.986 21 E CA -0.132 56.280 56.400 0.020 0.000 1.119 21 E CB 0.303 30.018 29.700 0.025 0.000 1.046 21 E HN 0.530 nan 8.360 nan 0.000 0.474 22 c N 0.236 118.847 118.600 0.018 0.000 2.459 22 c HA 0.407 4.978 4.570 0.000 0.000 0.374 22 c C 1.696 175.789 174.090 0.006 0.000 1.241 22 c CA -0.382 55.953 56.329 0.009 0.000 2.352 22 c CB 0.708 43.222 42.510 0.007 0.000 2.490 22 c HN 0.422 nan 8.230 nan 0.000 0.583 23 R N -0.452 120.048 120.500 0.001 0.000 2.573 23 R HA 0.098 4.438 4.340 0.000 0.000 0.224 23 R C -0.034 176.268 176.300 0.004 0.000 0.904 23 R CA -0.206 55.897 56.100 0.004 0.000 0.995 23 R CB 0.158 30.459 30.300 0.002 0.000 1.430 23 R HN 0.712 nan 8.270 nan 0.000 0.631 24 E N 2.642 122.839 120.200 -0.004 0.000 2.498 24 E HA -0.003 4.347 4.350 0.000 0.000 0.252 24 E C -0.442 176.166 176.600 0.013 0.000 1.025 24 E CA 0.496 56.895 56.400 -0.003 0.000 0.938 24 E CB 0.572 30.260 29.700 -0.019 0.000 0.947 24 E HN 0.034 nan 8.360 nan 0.000 0.478 25 R N 2.825 123.339 120.500 0.023 0.000 2.486 25 R HA 0.399 4.739 4.340 0.000 0.000 0.286 25 R C -0.110 176.221 176.300 0.052 0.000 0.999 25 R CA -0.725 55.400 56.100 0.041 0.000 0.993 25 R CB 1.005 31.330 30.300 0.042 0.000 1.084 25 R HN 0.358 nan 8.270 nan 0.000 0.487 26 L N 1.243 122.513 121.223 0.079 0.000 2.334 26 L HA 0.253 4.593 4.340 0.000 0.000 0.277 26 L C 0.177 177.104 176.870 0.096 0.000 1.075 26 L CA -0.277 54.623 54.840 0.100 0.000 0.804 26 L CB 1.744 43.892 42.059 0.147 0.000 1.174 26 L HN 0.567 nan 8.230 nan 0.000 0.438 27 T N 3.589 118.196 114.554 0.089 0.000 2.727 27 T HA 0.270 4.620 4.350 0.000 0.000 0.298 27 T C 0.224 174.976 174.700 0.087 0.000 0.942 27 T CA -0.440 61.706 62.100 0.076 0.000 0.997 27 T CB 0.041 68.946 68.868 0.061 0.000 0.917 27 T HN 0.408 nan 8.240 nan 0.000 0.487 28 R N 4.309 124.855 120.500 0.076 0.000 2.491 28 R HA 0.267 4.607 4.340 0.000 0.000 0.283 28 R C -1.983 174.349 176.300 0.054 0.000 1.072 28 R CA -1.147 54.991 56.100 0.064 0.000 1.048 28 R CB 0.256 30.580 30.300 0.041 0.000 0.983 28 R HN 0.427 nan 8.270 nan 0.000 0.450 29 P HA 0.144 nan 4.420 nan 0.000 0.296 29 P C -0.728 176.636 177.300 0.106 0.000 1.306 29 P CA -0.466 62.672 63.100 0.062 0.000 0.818 29 P CB 1.372 33.100 31.700 0.048 0.000 0.969 30 V N 4.660 124.652 119.914 0.129 0.000 2.614 30 V HA 0.178 4.299 4.120 0.000 0.000 0.291 30 V C 2.111 178.340 176.094 0.225 0.000 1.049 30 V CA -0.064 62.354 62.300 0.196 0.000 1.038 30 V CB 0.927 32.892 31.823 0.237 0.000 0.980 30 V HN 0.672 nan 8.190 nan 0.000 0.481 31 R N 3.026 123.707 120.500 0.301 0.000 2.087 31 R HA 0.122 4.462 4.340 0.000 0.000 0.216 31 R C 0.115 176.594 176.300 0.299 0.000 1.114 31 R CA 0.305 56.586 56.100 0.302 0.000 1.002 31 R CB 0.094 30.602 30.300 0.347 0.000 0.903 31 R HN 0.660 nan 8.270 nan 0.000 0.445 32 Y N -0.337 120.126 120.300 0.272 0.000 2.354 32 Y HA 0.437 4.988 4.550 0.000 0.000 0.322 32 Y C -0.456 175.607 175.900 0.272 0.000 1.253 32 Y CA -0.852 57.418 58.100 0.284 0.000 1.272 32 Y CB 1.883 40.548 38.460 0.343 0.000 1.255 32 Y HN -0.274 nan 8.280 nan 0.000 0.500 33 V N 2.999 123.137 119.914 0.373 0.000 2.559 33 V HA 0.243 4.363 4.120 0.000 0.000 0.289 33 V C -1.153 175.096 176.094 0.258 0.000 1.036 33 V CA -0.790 61.689 62.300 0.299 0.000 0.887 33 V CB 1.563 33.548 31.823 0.271 0.000 1.022 33 V HN 0.495 nan 8.190 nan 0.000 0.442 34 V N 5.695 125.741 119.914 0.221 0.000 2.427 34 V HA 0.558 4.679 4.120 0.000 0.000 0.286 34 V C -0.044 176.131 176.094 0.134 0.000 1.034 34 V CA -0.716 61.688 62.300 0.173 0.000 0.893 34 V CB 1.832 33.774 31.823 0.198 0.000 0.982 34 V HN 0.508 nan 8.190 nan 0.000 0.452 35 V N 4.589 124.594 119.914 0.151 0.000 2.398 35 V HA 0.710 4.830 4.120 0.000 0.000 0.286 35 V C 0.233 176.402 176.094 0.126 0.000 1.026 35 V CA -0.025 62.362 62.300 0.145 0.000 0.868 35 V CB 1.670 33.576 31.823 0.137 0.000 0.982 35 V HN 1.123 nan 8.190 nan 0.000 0.443 36 S N 3.363 119.124 115.700 0.102 0.000 2.732 36 S HA 0.763 5.234 4.470 0.000 0.000 0.293 36 S C -1.030 173.719 174.600 0.247 0.000 1.159 36 S CA -0.854 57.421 58.200 0.124 0.000 0.847 36 S CB 2.285 65.416 63.200 -0.114 0.000 1.169 36 S HN 0.929 nan 8.310 nan 0.000 0.501 37 H N -1.284 117.863 119.070 0.129 0.000 2.731 37 H HA 0.558 5.114 4.556 0.000 0.000 0.368 37 H C 0.802 176.204 175.328 0.122 0.000 1.168 37 H CA -0.134 56.030 56.048 0.193 0.000 1.181 37 H CB 0.753 30.693 29.762 0.297 0.000 1.743 37 H HN 0.774 nan 8.280 nan 0.000 0.547 38 T N -1.667 112.895 114.554 0.013 0.000 2.951 38 T HA 0.141 4.491 4.350 0.000 0.000 0.268 38 T C 1.371 175.961 174.700 -0.183 0.000 1.073 38 T CA 1.161 63.261 62.100 0.001 0.000 1.134 38 T CB -0.566 68.321 68.868 0.033 0.000 0.884 38 T HN 1.394 nan 8.240 nan 0.000 0.479 39 A N 0.134 122.685 122.820 -0.448 0.000 2.969 39 A HA 0.101 4.421 4.320 0.000 0.000 0.252 39 A C 0.883 178.346 177.584 -0.202 0.000 1.377 39 A CA 1.081 52.822 52.037 -0.493 0.000 0.859 39 A CB -2.068 16.631 19.000 -0.502 0.000 1.077 39 A HN 1.239 nan 8.150 nan 0.000 0.671 40 G N -1.142 107.573 108.800 -0.142 0.000 3.135 40 G HA2 0.642 4.602 3.960 0.000 0.000 0.159 40 G HA3 0.642 4.602 3.960 0.000 0.000 0.159 40 G C 0.061 174.904 174.900 -0.094 0.000 1.244 40 G CA 0.345 45.375 45.100 -0.117 0.000 0.965 40 G HN 0.925 nan 8.290 nan 0.000 0.599 41 S N 0.138 115.770 115.700 -0.113 0.000 2.565 41 S HA 0.439 4.910 4.470 0.000 0.000 0.276 41 S C -0.225 174.306 174.600 -0.116 0.000 1.326 41 S CA -0.382 57.722 58.200 -0.158 0.000 1.045 41 S CB 0.629 63.721 63.200 -0.181 0.000 0.918 41 S HN 0.735 nan 8.310 nan 0.000 0.505 42 H N -1.348 117.682 119.070 -0.066 0.000 2.559 42 H HA 0.804 5.360 4.556 0.000 0.000 0.343 42 H C -0.143 175.175 175.328 -0.016 0.000 1.209 42 H CA -1.243 54.791 56.048 -0.024 0.000 1.287 42 H CB 0.493 30.259 29.762 0.008 0.000 1.650 42 H HN 0.732 nan 8.280 nan 0.000 0.567 43 c N 0.741 119.421 118.600 0.133 0.000 2.994 43 c HA 0.511 5.081 4.570 0.000 0.000 0.305 43 c C -0.568 173.593 174.090 0.118 0.000 1.251 43 c CA -0.655 55.709 56.329 0.059 0.000 1.478 43 c CB 1.772 44.266 42.510 -0.025 0.000 1.922 43 c HN 1.072 nan 8.230 nan 0.000 0.472 44 D N 0.108 120.565 120.400 0.095 0.000 2.620 44 D HA 0.266 4.906 4.640 0.000 0.000 0.260 44 D C 0.119 176.464 176.300 0.075 0.000 1.367 44 D CA 0.198 54.257 54.000 0.098 0.000 0.805 44 D CB 0.087 40.952 40.800 0.108 0.000 1.096 44 D HN 0.984 nan 8.370 nan 0.000 0.488 45 T N -4.281 110.313 114.554 0.066 0.000 2.900 45 T HA 0.486 4.836 4.350 0.000 0.000 0.303 45 T C -2.444 172.308 174.700 0.087 0.000 1.142 45 T CA -1.720 60.419 62.100 0.065 0.000 1.007 45 T CB 2.483 71.380 68.868 0.048 0.000 1.156 45 T HN -0.421 nan 8.240 nan 0.000 0.490 46 P HA -0.101 nan 4.420 nan 0.000 0.214 46 P C 1.818 179.201 177.300 0.139 0.000 1.163 46 P CA 2.076 65.270 63.100 0.157 0.000 0.889 46 P CB -0.279 31.489 31.700 0.114 0.000 0.790 47 A N 0.054 122.928 122.820 0.089 0.000 1.892 47 A HA -0.268 4.053 4.320 0.000 0.000 0.218 47 A C 2.417 180.022 177.584 0.036 0.000 1.188 47 A CA 2.986 55.063 52.037 0.066 0.000 0.631 47 A CB -1.793 17.235 19.000 0.048 0.000 0.822 47 A HN 0.372 nan 8.150 nan 0.000 0.447 48 S N -1.570 114.141 115.700 0.018 0.000 2.406 48 S HA -0.143 4.327 4.470 0.000 0.000 0.228 48 S C 1.873 176.431 174.600 -0.070 0.000 1.020 48 S CA 1.267 59.456 58.200 -0.018 0.000 0.965 48 S CB -1.116 62.076 63.200 -0.014 0.000 0.798 48 S HN 0.555 nan 8.310 nan 0.000 0.488 49 c N 1.755 120.309 118.600 -0.078 0.000 2.464 49 c HA 0.406 4.976 4.570 0.000 0.000 0.278 49 c C 3.208 176.985 174.090 -0.521 0.000 1.375 49 c CA 0.318 56.492 56.329 -0.259 0.000 1.761 49 c CB -1.522 40.891 42.510 -0.161 0.000 1.944 49 c HN 0.767 nan 8.230 nan 0.000 0.509 50 A N -0.088 122.594 122.820 -0.230 0.000 1.929 50 A HA -0.193 4.127 4.320 0.000 0.000 0.216 50 A C 2.077 179.609 177.584 -0.088 0.000 1.176 50 A CA 1.764 53.729 52.037 -0.121 0.000 0.628 50 A CB -0.544 18.578 19.000 0.204 0.000 0.816 50 A HN 0.540 nan 8.150 nan 0.000 0.444 51 Q N -0.608 119.154 119.800 -0.064 0.000 2.119 51 Q HA -0.179 4.162 4.340 0.000 0.000 0.201 51 Q C 2.086 178.025 176.000 -0.101 0.000 0.972 51 Q CA 2.060 57.842 55.803 -0.036 0.000 0.847 51 Q CB -0.327 28.396 28.738 -0.026 0.000 0.903 51 Q HN 0.583 nan 8.270 nan 0.000 0.433 52 Q N -0.612 119.076 119.800 -0.187 0.000 2.172 52 Q HA 0.078 4.418 4.340 0.000 0.000 0.200 52 Q C 1.732 177.556 176.000 -0.293 0.000 0.964 52 Q CA 1.515 57.191 55.803 -0.211 0.000 0.855 52 Q CB -0.516 28.094 28.738 -0.214 0.000 0.918 52 Q HN 0.448 nan 8.270 nan 0.000 0.444 53 A N -0.026 122.504 122.820 -0.483 0.000 1.873 53 A HA -0.234 4.086 4.320 0.000 0.000 0.215 53 A C 2.055 179.386 177.584 -0.422 0.000 1.186 53 A CA 1.601 53.187 52.037 -0.752 0.000 0.616 53 A CB -0.620 17.498 19.000 -1.469 0.000 0.823 53 A HN 0.506 nan 8.150 nan 0.000 0.442 54 Q N -0.425 119.344 119.800 -0.051 0.000 2.050 54 Q HA -0.216 4.125 4.340 0.000 0.000 0.202 54 Q C 1.816 177.868 176.000 0.085 0.000 0.980 54 Q CA 1.757 57.704 55.803 0.240 0.000 0.840 54 Q CB -0.153 28.720 28.738 0.225 0.000 0.898 54 Q HN 0.680 nan 8.270 nan 0.000 0.424 55 N N -0.270 118.424 118.700 -0.009 0.000 2.120 55 N HA -0.143 4.597 4.740 0.000 0.000 0.188 55 N C 1.799 177.284 175.510 -0.042 0.000 1.024 55 N CA 1.149 54.185 53.050 -0.024 0.000 0.852 55 N CB -0.557 37.895 38.487 -0.058 0.000 1.003 55 N HN 0.061 nan 8.380 nan 0.000 0.424 56 V N 1.548 121.397 119.914 -0.108 0.000 2.261 56 V HA -0.238 3.883 4.120 0.000 0.000 0.246 56 V C 2.590 178.529 176.094 -0.259 0.000 1.047 56 V CA 1.727 63.924 62.300 -0.173 0.000 1.015 56 V CB -0.601 31.114 31.823 -0.180 0.000 0.642 56 V HN 0.409 nan 8.190 nan 0.000 0.446 57 Q N -0.415 119.307 119.800 -0.130 0.000 2.124 57 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 57 Q C 2.450 178.467 176.000 0.028 0.000 0.977 57 Q CA 2.110 57.905 55.803 -0.014 0.000 0.850 57 Q CB -0.250 28.647 28.738 0.265 0.000 0.901 57 Q HN 0.616 nan 8.270 nan 0.000 0.429 58 S N -0.666 115.065 115.700 0.053 0.000 2.383 58 S HA -0.212 4.258 4.470 0.000 0.000 0.229 58 S C 1.752 176.381 174.600 0.050 0.000 1.030 58 S CA 1.243 59.476 58.200 0.054 0.000 1.002 58 S CB -0.487 62.748 63.200 0.060 0.000 0.829 58 S HN 0.636 nan 8.310 nan 0.000 0.467 59 Y N 1.767 122.019 120.300 -0.080 0.000 2.133 59 Y HA -0.098 4.452 4.550 0.000 0.000 0.287 59 Y C 2.240 178.095 175.900 -0.075 0.000 1.134 59 Y CA 2.177 60.234 58.100 -0.072 0.000 1.133 59 Y CB -1.042 37.385 38.460 -0.055 0.000 0.987 59 Y HN 0.530 nan 8.280 nan 0.000 0.502 60 H N -1.949 116.976 119.070 -0.241 0.000 2.387 60 H HA -0.148 4.409 4.556 0.000 0.000 0.299 60 H C 2.105 177.184 175.328 -0.414 0.000 1.099 60 H CA 1.309 57.043 56.048 -0.523 0.000 1.315 60 H CB 0.071 29.721 29.762 -0.186 0.000 1.380 60 H HN 0.254 nan 8.280 nan 0.000 0.513 61 V N 0.389 120.274 119.914 -0.049 0.000 2.492 61 V HA -0.091 4.029 4.120 0.000 0.000 0.241 61 V C 2.245 178.288 176.094 -0.084 0.000 1.041 61 V CA 1.123 63.409 62.300 -0.023 0.000 1.057 61 V CB -0.177 31.671 31.823 0.042 0.000 0.711 61 V HN 0.270 nan 8.190 nan 0.000 0.468 62 R N 0.563 121.008 120.500 -0.092 0.000 2.062 62 R HA -0.053 4.287 4.340 0.000 0.000 0.229 62 R C 2.141 178.343 176.300 -0.164 0.000 1.128 62 R CA 1.654 57.699 56.100 -0.092 0.000 0.960 62 R CB -0.285 29.985 30.300 -0.049 0.000 0.855 62 R HN 0.489 nan 8.270 nan 0.000 0.432 63 N N 0.416 118.941 118.700 -0.292 0.000 2.278 63 N HA 0.009 4.749 4.740 0.000 0.000 0.181 63 N C 1.703 176.928 175.510 -0.475 0.000 1.023 63 N CA 0.910 53.718 53.050 -0.402 0.000 0.862 63 N CB 0.002 38.119 38.487 -0.617 0.000 1.003 63 N HN 0.109 nan 8.380 nan 0.000 0.431 64 L N -0.348 120.472 121.223 -0.672 0.000 2.558 64 L HA 0.244 4.584 4.340 0.000 0.000 0.225 64 L C 1.092 177.674 176.870 -0.481 0.000 1.128 64 L CA 0.336 54.746 54.840 -0.718 0.000 0.868 64 L CB -0.355 40.905 42.059 -1.332 0.000 1.006 64 L HN 0.251 nan 8.230 nan 0.000 0.454 65 G N -1.157 107.462 108.800 -0.302 0.000 2.155 65 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 65 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 65 G C -0.033 174.928 174.900 0.103 0.000 0.983 65 G CA -0.260 44.792 45.100 -0.079 0.000 0.676 65 G HN 0.165 nan 8.290 nan 0.000 0.528 66 W N -0.302 120.969 121.300 -0.049 0.000 2.126 66 W HA 0.468 5.128 4.660 0.000 0.000 0.346 66 W C 1.997 178.510 176.519 -0.009 0.000 1.279 66 W CA -0.918 56.407 57.345 -0.034 0.000 1.259 66 W CB -0.547 28.888 29.460 -0.043 0.000 1.133 66 W HN 0.544 nan 8.180 nan 0.000 0.592 67 c N -1.300 117.437 118.600 0.227 0.000 2.449 67 c HA 0.023 4.593 4.570 0.000 0.000 0.283 67 c C 0.320 174.488 174.090 0.130 0.000 1.453 67 c CA 0.710 57.113 56.329 0.123 0.000 1.779 67 c CB -1.413 41.134 42.510 0.062 0.000 1.779 67 c HN 0.597 nan 8.230 nan 0.000 0.546 68 D N -2.145 118.378 120.400 0.205 0.000 2.807 68 D HA 0.185 4.825 4.640 0.000 0.000 0.279 68 D C -0.980 175.516 176.300 0.327 0.000 1.247 68 D CA -0.281 53.840 54.000 0.202 0.000 0.749 68 D CB 1.193 42.069 40.800 0.128 0.000 1.264 68 D HN 0.139 nan 8.370 nan 0.000 0.421 69 V N 1.811 121.909 119.914 0.306 0.000 2.720 69 V HA 0.369 4.490 4.120 0.000 0.000 0.307 69 V C 1.624 177.970 176.094 0.420 0.000 1.071 69 V CA 1.610 64.139 62.300 0.382 0.000 1.199 69 V CB 0.809 32.767 31.823 0.225 0.000 0.900 69 V HN 0.711 nan 8.190 nan 0.000 0.494 70 G N 5.644 114.832 108.800 0.645 0.000 2.440 70 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 70 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 70 G C 0.299 175.191 174.900 -0.014 0.000 1.154 70 G CA 0.868 46.017 45.100 0.080 0.000 0.767 70 G HN 0.777 nan 8.290 nan 0.000 0.552 71 Y N 0.624 121.089 120.300 0.275 0.000 2.397 71 Y HA 0.217 4.767 4.550 0.000 0.000 0.335 71 Y C 1.627 177.499 175.900 -0.046 0.000 1.213 71 Y CA -0.728 57.431 58.100 0.098 0.000 1.391 71 Y CB 0.383 38.873 38.460 0.050 0.000 1.293 71 Y HN -0.057 nan 8.280 nan 0.000 0.557 72 N N 0.991 119.682 118.700 -0.015 0.000 2.270 72 N HA -0.054 4.686 4.740 0.000 0.000 0.181 72 N C -0.750 174.230 175.510 -0.883 0.000 1.016 72 N CA 1.246 54.057 53.050 -0.399 0.000 0.870 72 N CB 0.072 38.367 38.487 -0.319 0.000 0.979 72 N HN 0.405 nan 8.380 nan 0.000 0.431 73 F N -0.361 119.536 119.950 -0.088 0.000 2.619 73 F HA 0.470 4.997 4.527 0.000 0.000 0.308 73 F C -0.728 175.000 175.800 -0.120 0.000 1.097 73 F CA -0.785 57.134 58.000 -0.134 0.000 0.953 73 F CB 1.427 40.267 39.000 -0.266 0.000 1.287 73 F HN -0.328 nan 8.300 nan 0.000 0.446 74 L N 3.851 125.121 121.223 0.079 0.000 2.362 74 L HA 0.636 4.976 4.340 0.000 0.000 0.271 74 L C -1.078 175.758 176.870 -0.056 0.000 1.002 74 L CA -0.601 54.201 54.840 -0.064 0.000 0.818 74 L CB 1.886 43.878 42.059 -0.112 0.000 1.298 74 L HN 0.331 nan 8.230 nan 0.000 0.420 75 I N 1.829 122.268 120.570 -0.220 0.000 2.389 75 I HA 0.494 4.664 4.170 0.000 0.000 0.288 75 I C 0.546 176.589 176.117 -0.123 0.000 0.999 75 I CA -0.289 60.847 61.300 -0.273 0.000 1.129 75 I CB 1.275 38.796 38.000 -0.798 0.000 1.288 75 I HN 0.620 nan 8.210 nan 0.000 0.444 76 G N 3.949 112.780 108.800 0.053 0.000 2.462 76 G HA2 0.374 4.334 3.960 0.000 0.000 0.319 76 G HA3 0.374 4.334 3.960 0.000 0.000 0.319 76 G C 0.337 175.298 174.900 0.101 0.000 1.171 76 G CA -0.331 44.827 45.100 0.097 0.000 0.920 76 G HN 0.692 nan 8.290 nan 0.000 0.499 77 E N -0.164 120.118 120.200 0.137 0.000 2.511 77 E HA -0.078 4.272 4.350 0.000 0.000 0.196 77 E C 0.858 177.520 176.600 0.103 0.000 1.066 77 E CA 0.439 56.921 56.400 0.137 0.000 0.871 77 E CB 0.330 30.134 29.700 0.174 0.000 0.863 77 E HN 0.634 nan 8.360 nan 0.000 0.520 78 D N -0.566 119.896 120.400 0.104 0.000 2.340 78 D HA 0.004 4.644 4.640 0.000 0.000 0.220 78 D C 1.203 177.541 176.300 0.062 0.000 1.039 78 D CA 0.548 54.602 54.000 0.089 0.000 0.866 78 D CB 0.034 40.903 40.800 0.115 0.000 0.913 78 D HN 0.116 nan 8.370 nan 0.000 0.523 79 G N 0.197 109.028 108.800 0.052 0.000 2.147 79 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 79 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 79 G C -0.113 174.775 174.900 -0.020 0.000 1.005 79 G CA 0.468 45.578 45.100 0.015 0.000 0.713 79 G HN 0.418 nan 8.290 nan 0.000 0.515 80 L N -0.919 120.295 121.223 -0.016 0.000 2.301 80 L HA 0.788 5.128 4.340 0.000 0.000 0.264 80 L C 0.217 176.988 176.870 -0.165 0.000 1.016 80 L CA -1.485 53.281 54.840 -0.123 0.000 0.821 80 L CB 2.214 44.148 42.059 -0.209 0.000 1.346 80 L HN -0.090 nan 8.230 nan 0.000 0.429 81 V N 0.877 120.629 119.914 -0.270 0.000 2.459 81 V HA 0.359 4.479 4.120 0.000 0.000 0.295 81 V C -1.100 174.805 176.094 -0.315 0.000 1.029 81 V CA -0.510 61.667 62.300 -0.205 0.000 0.874 81 V CB 1.458 33.172 31.823 -0.182 0.000 0.985 81 V HN 0.385 nan 8.190 nan 0.000 0.438 82 Y N 2.256 122.525 120.300 -0.052 0.000 2.331 82 Y HA 0.350 4.900 4.550 0.000 0.000 0.338 82 Y C 0.622 176.573 175.900 0.084 0.000 0.992 82 Y CA -0.473 57.589 58.100 -0.064 0.000 1.121 82 Y CB 1.273 39.509 38.460 -0.374 0.000 1.184 82 Y HN 0.640 nan 8.280 nan 0.000 0.469 83 E N 2.563 122.967 120.200 0.340 0.000 2.351 83 E HA 0.260 4.610 4.350 0.000 0.000 0.266 83 E C 0.111 176.880 176.600 0.280 0.000 1.031 83 E CA 0.077 56.644 56.400 0.278 0.000 0.911 83 E CB 0.598 30.455 29.700 0.262 0.000 0.986 83 E HN 0.952 nan 8.360 nan 0.000 0.446 84 G N 4.039 112.795 108.800 -0.074 0.000 3.441 84 G HA2 0.036 3.996 3.960 0.000 0.000 0.195 84 G HA3 0.036 3.996 3.960 0.000 0.000 0.195 84 G C 0.644 175.495 174.900 -0.082 0.000 1.633 84 G CA -0.398 44.721 45.100 0.031 0.000 0.895 84 G HN 0.578 nan 8.290 nan 0.000 0.654 85 R N 0.463 120.874 120.500 -0.148 0.000 2.316 85 R HA 0.222 4.563 4.340 0.000 0.000 0.202 85 R C 1.409 177.561 176.300 -0.248 0.000 1.029 85 R CA 0.595 56.620 56.100 -0.125 0.000 1.018 85 R CB -0.411 29.855 30.300 -0.056 0.000 0.888 85 R HN 0.783 nan 8.270 nan 0.000 0.471 86 G N 0.343 108.781 108.800 -0.602 0.000 2.642 86 G HA2 -0.307 3.653 3.960 0.000 0.000 0.231 86 G HA3 -0.307 3.653 3.960 0.000 0.000 0.231 86 G C 0.106 174.708 174.900 -0.496 0.000 1.338 86 G CA -0.012 44.647 45.100 -0.736 0.000 0.883 86 G HN 0.435 nan 8.290 nan 0.000 0.570 87 W N 0.001 121.351 121.300 0.083 0.000 2.576 87 W HA 0.160 4.820 4.660 0.000 0.000 0.270 87 W C 2.408 178.986 176.519 0.098 0.000 1.255 87 W CA 0.564 58.016 57.345 0.178 0.000 1.314 87 W CB 0.074 29.657 29.460 0.206 0.000 1.101 87 W HN 0.413 nan 8.180 nan 0.000 0.595 88 N N -0.259 118.603 118.700 0.270 0.000 2.254 88 N HA 0.067 4.808 4.740 0.000 0.000 0.190 88 N C 0.100 175.675 175.510 0.108 0.000 1.107 88 N CA 0.633 53.790 53.050 0.178 0.000 0.869 88 N CB 0.554 39.130 38.487 0.147 0.000 0.983 88 N HN -0.070 nan 8.380 nan 0.000 0.487 89 I N 1.316 121.928 120.570 0.070 0.000 2.412 89 I HA 0.187 4.357 4.170 0.000 0.000 0.296 89 I C 0.745 176.889 176.117 0.044 0.000 0.987 89 I CA -1.003 60.321 61.300 0.041 0.000 1.180 89 I CB 1.565 39.573 38.000 0.013 0.000 1.340 89 I HN -0.173 nan 8.210 nan 0.000 0.455 90 K N 3.747 124.169 120.400 0.037 0.000 2.412 90 K HA 0.289 4.609 4.320 0.000 0.000 0.281 90 K C 0.450 177.055 176.600 0.009 0.000 1.027 90 K CA -0.033 56.276 56.287 0.036 0.000 0.989 90 K CB 0.683 33.185 32.500 0.003 0.000 0.935 90 K HN 0.885 nan 8.250 nan 0.000 0.475 91 G N 1.727 110.565 108.800 0.063 0.000 2.535 91 G HA2 0.506 4.467 3.960 0.000 0.000 0.282 91 G HA3 0.506 4.467 3.960 0.000 0.000 0.282 91 G C -0.950 173.843 174.900 -0.178 0.000 1.350 91 G CA -0.374 44.764 45.100 0.064 0.000 1.039 91 G HN 0.688 nan 8.290 nan 0.000 0.509 92 A N -0.681 121.972 122.820 -0.279 0.000 3.300 92 A HA 0.587 4.907 4.320 0.000 0.000 0.300 92 A C -0.114 177.169 177.584 -0.501 0.000 1.099 92 A CA -0.130 51.552 52.037 -0.592 0.000 0.846 92 A CB -0.128 18.269 19.000 -1.004 0.000 1.255 92 A HN 0.993 nan 8.150 nan 0.000 0.519 93 H N -2.711 116.273 119.070 -0.143 0.000 3.771 93 H HA 0.597 5.154 4.556 0.000 0.000 0.260 93 H C 0.614 176.024 175.328 0.136 0.000 1.158 93 H CA 0.678 56.718 56.048 -0.013 0.000 1.170 93 H CB 0.593 30.436 29.762 0.135 0.000 1.539 93 H HN 0.530 nan 8.280 nan 0.000 0.634 94 A N 0.719 123.456 122.820 -0.139 0.000 2.630 94 A HA 0.694 5.014 4.320 0.000 0.000 0.287 94 A C 1.058 178.765 177.584 0.206 0.000 1.040 94 A CA 0.158 52.338 52.037 0.238 0.000 0.971 94 A CB -0.309 18.910 19.000 0.365 0.000 1.241 94 A HN 0.996 nan 8.150 nan 0.000 0.558 95 G N 0.466 109.288 108.800 0.037 0.000 2.757 95 G HA2 -0.111 3.850 3.960 0.000 0.000 0.638 95 G HA3 -0.111 3.850 3.960 0.000 0.000 0.638 95 G C -1.839 173.042 174.900 -0.031 0.000 1.344 95 G CA -0.154 44.962 45.100 0.027 0.000 0.855 95 G HN 0.161 nan 8.290 nan 0.000 0.537 96 P HA 0.096 nan 4.420 nan 0.000 0.241 96 P C 1.220 178.415 177.300 -0.174 0.000 1.191 96 P CA 1.722 64.755 63.100 -0.112 0.000 0.771 96 P CB 0.202 31.846 31.700 -0.094 0.000 0.929 97 T N -2.864 111.530 114.554 -0.267 0.000 3.000 97 T HA 0.075 4.425 4.350 0.000 0.000 0.248 97 T C 1.264 175.584 174.700 -0.634 0.000 1.034 97 T CA 0.358 62.148 62.100 -0.518 0.000 1.060 97 T CB -0.422 67.971 68.868 -0.791 0.000 0.983 97 T HN 0.146 nan 8.240 nan 0.000 0.482 98 W N 1.990 123.245 121.300 -0.075 0.000 2.539 98 W HA 0.172 4.832 4.660 0.000 0.000 0.281 98 W C 2.088 178.583 176.519 -0.040 0.000 1.220 98 W CA -0.467 56.846 57.345 -0.054 0.000 1.332 98 W CB -0.205 29.270 29.460 0.025 0.000 1.095 98 W HN 0.091 nan 8.180 nan 0.000 0.571 99 N N 0.672 119.405 118.700 0.055 0.000 2.104 99 N HA -0.144 4.596 4.740 0.000 0.000 0.190 99 N C -1.091 174.440 175.510 0.035 0.000 1.024 99 N CA 1.447 54.464 53.050 -0.054 0.000 0.853 99 N CB -2.093 36.273 38.487 -0.202 0.000 1.008 99 N HN 0.112 nan 8.380 nan 0.000 0.424 100 P HA 0.018 nan 4.420 nan 0.000 0.230 100 P C 1.093 178.429 177.300 0.060 0.000 1.158 100 P CA 0.852 63.957 63.100 0.008 0.000 0.769 100 P CB -0.093 31.579 31.700 -0.047 0.000 0.807 101 I N -5.475 115.156 120.570 0.102 0.000 4.240 101 I HA 0.317 4.487 4.170 0.000 0.000 0.331 101 I C 0.261 176.572 176.117 0.323 0.000 1.381 101 I CA -0.349 61.050 61.300 0.164 0.000 1.136 101 I CB 0.319 38.349 38.000 0.050 0.000 1.137 101 I HN -0.168 nan 8.210 nan 0.000 0.411 102 S N 0.636 116.555 115.700 0.366 0.000 2.697 102 S HA 0.682 5.152 4.470 0.000 0.000 0.289 102 S C -0.887 173.957 174.600 0.407 0.000 1.149 102 S CA -0.753 57.715 58.200 0.445 0.000 0.850 102 S CB 2.619 66.143 63.200 0.541 0.000 1.151 102 S HN 0.068 nan 8.310 nan 0.000 0.491 103 I N 1.513 122.300 120.570 0.362 0.000 2.378 103 I HA 0.493 4.663 4.170 0.000 0.000 0.291 103 I C 0.613 176.775 176.117 0.075 0.000 0.992 103 I CA -0.175 61.291 61.300 0.276 0.000 1.154 103 I CB 1.001 39.230 38.000 0.381 0.000 1.315 103 I HN 1.010 nan 8.210 nan 0.000 0.448 104 G N 7.573 116.167 108.800 -0.344 0.000 2.335 104 G HA2 0.672 4.632 3.960 0.000 0.000 0.316 104 G HA3 0.672 4.632 3.960 0.000 0.000 0.316 104 G C -0.523 174.240 174.900 -0.229 0.000 1.129 104 G CA -0.421 44.224 45.100 -0.758 0.000 0.899 104 G HN 0.606 nan 8.290 nan 0.000 0.448 105 I N -0.253 120.271 120.570 -0.077 0.000 2.474 105 I HA 0.806 4.976 4.170 0.000 0.000 0.294 105 I C -0.410 175.628 176.117 -0.131 0.000 1.005 105 I CA -0.873 60.405 61.300 -0.037 0.000 1.113 105 I CB 2.547 40.559 38.000 0.020 0.000 1.289 105 I HN 0.341 nan 8.210 nan 0.000 0.436 106 S N 4.780 120.286 115.700 -0.322 0.000 2.526 106 S HA 0.653 5.123 4.470 0.000 0.000 0.293 106 S C -1.030 173.443 174.600 -0.212 0.000 1.092 106 S CA -0.496 57.461 58.200 -0.405 0.000 0.980 106 S CB 0.943 63.325 63.200 -1.365 0.000 1.048 106 S HN 0.485 nan 8.310 nan 0.000 0.483 107 F N 3.814 123.731 119.950 -0.056 0.000 2.411 107 F HA 0.389 4.917 4.527 0.000 0.000 0.355 107 F C 0.889 176.820 175.800 0.218 0.000 1.117 107 F CA -0.519 57.534 58.000 0.088 0.000 1.139 107 F CB 1.015 40.049 39.000 0.056 0.000 1.120 107 F HN 0.346 nan 8.300 nan 0.000 0.493 108 M N 4.377 124.121 119.600 0.240 0.000 2.429 108 M HA 0.370 4.850 4.480 0.000 0.000 0.334 108 M C 0.474 176.939 176.300 0.275 0.000 1.560 108 M CA 0.296 55.693 55.300 0.162 0.000 1.291 108 M CB -0.498 32.107 32.600 0.007 0.000 1.754 108 M HN 0.850 nan 8.290 nan 0.000 0.456 109 G N 2.380 111.259 108.800 0.132 0.000 2.351 109 G HA2 -0.092 3.868 3.960 0.000 0.000 0.353 109 G HA3 -0.092 3.868 3.960 0.000 0.000 0.353 109 G C -1.909 172.759 174.900 -0.387 0.000 1.358 109 G CA -1.021 44.019 45.100 -0.101 0.000 0.995 109 G HN 0.583 nan 8.290 nan 0.000 0.611 110 N N -0.347 118.083 118.700 -0.451 0.000 2.425 110 N HA 0.531 5.271 4.740 0.000 0.000 0.268 110 N C -0.786 174.394 175.510 -0.550 0.000 0.991 110 N CA -0.581 52.357 53.050 -0.186 0.000 0.931 110 N CB 0.754 39.204 38.487 -0.062 0.000 1.130 110 N HN 0.438 nan 8.380 nan 0.000 0.493 111 Y N 3.286 123.669 120.300 0.138 0.000 2.774 111 Y HA 0.271 4.821 4.550 0.000 0.000 0.305 111 Y C 1.385 177.192 175.900 -0.154 0.000 1.067 111 Y CA -0.415 57.630 58.100 -0.091 0.000 1.304 111 Y CB 0.275 38.625 38.460 -0.183 0.000 1.209 111 Y HN 0.444 nan 8.280 nan 0.000 0.543 112 M N -0.428 119.148 119.600 -0.040 0.000 2.193 112 M HA -0.020 4.460 4.480 0.000 0.000 0.265 112 M C 0.356 176.646 176.300 -0.016 0.000 1.071 112 M CA 1.504 56.783 55.300 -0.035 0.000 1.140 112 M CB -0.542 32.058 32.600 -0.001 0.000 1.369 112 M HN 0.345 nan 8.290 nan 0.000 0.423 113 N N -0.273 118.420 118.700 -0.011 0.000 2.416 113 N HA 0.252 4.992 4.740 0.000 0.000 0.267 113 N C -0.669 174.839 175.510 -0.002 0.000 1.294 113 N CA -0.070 52.975 53.050 -0.007 0.000 0.891 113 N CB 1.100 39.582 38.487 -0.008 0.000 1.238 113 N HN 0.070 nan 8.380 nan 0.000 0.508 114 R N 0.071 120.586 120.500 0.024 0.000 2.690 114 R HA 0.429 4.769 4.340 0.000 0.000 0.269 114 R C -1.485 174.901 176.300 0.143 0.000 1.037 114 R CA -0.821 55.309 56.100 0.051 0.000 0.877 114 R CB 1.828 32.131 30.300 0.006 0.000 1.255 114 R HN -0.027 nan 8.270 nan 0.000 0.467 115 V N -0.574 119.386 119.914 0.078 0.000 2.881 115 V HA 0.753 4.873 4.120 0.000 0.000 0.316 115 V C -2.612 173.443 176.094 -0.065 0.000 1.070 115 V CA -2.399 59.885 62.300 -0.026 0.000 0.976 115 V CB 1.621 33.401 31.823 -0.073 0.000 1.038 115 V HN 0.594 nan 8.190 nan 0.000 0.446 116 P HA 0.470 nan 4.420 nan 0.000 0.281 116 P C -2.771 174.499 177.300 -0.050 0.000 1.249 116 P CA -1.673 61.296 63.100 -0.219 0.000 0.810 116 P CB 0.029 31.507 31.700 -0.370 0.000 1.008 117 P HA 0.059 nan 4.420 nan 0.000 0.269 117 P C -1.966 175.357 177.300 0.039 0.000 1.217 117 P CA -1.173 61.945 63.100 0.030 0.000 0.783 117 P CB -0.589 31.138 31.700 0.045 0.000 0.898 118 P HA -0.187 nan 4.420 nan 0.000 0.216 118 P C 1.584 178.906 177.300 0.037 0.000 1.153 118 P CA 1.841 64.960 63.100 0.032 0.000 0.858 118 P CB -0.211 31.499 31.700 0.017 0.000 0.789 119 R N -0.359 120.159 120.500 0.031 0.000 2.127 119 R HA -0.067 4.273 4.340 0.000 0.000 0.238 119 R C 2.056 178.376 176.300 0.033 0.000 1.134 119 R CA 1.732 57.845 56.100 0.023 0.000 0.975 119 R CB -1.484 28.828 30.300 0.020 0.000 0.865 119 R HN 0.069 nan 8.270 nan 0.000 0.447 120 A N 1.969 124.832 122.820 0.071 0.000 1.897 120 A HA 0.044 4.364 4.320 0.000 0.000 0.215 120 A C 2.325 180.013 177.584 0.173 0.000 1.181 120 A CA 0.829 52.925 52.037 0.099 0.000 0.620 120 A CB -0.373 18.737 19.000 0.184 0.000 0.821 120 A HN 0.256 nan 8.150 nan 0.000 0.443 121 L N -0.931 120.425 121.223 0.223 0.000 2.046 121 L HA -0.201 4.139 4.340 0.000 0.000 0.208 121 L C 2.878 179.796 176.870 0.080 0.000 1.077 121 L CA 1.444 56.444 54.840 0.268 0.000 0.747 121 L CB -0.578 41.610 42.059 0.214 0.000 0.896 121 L HN 0.358 nan 8.230 nan 0.000 0.432 122 R N 0.093 120.602 120.500 0.016 0.000 2.083 122 R HA -0.172 4.169 4.340 0.000 0.000 0.237 122 R C 2.439 178.695 176.300 -0.072 0.000 1.137 122 R CA 1.510 57.580 56.100 -0.051 0.000 0.951 122 R CB -0.592 29.685 30.300 -0.038 0.000 0.851 122 R HN 0.369 nan 8.270 nan 0.000 0.434 123 A N 1.189 123.976 122.820 -0.055 0.000 1.978 123 A HA -0.171 4.149 4.320 0.000 0.000 0.220 123 A C 2.353 179.864 177.584 -0.123 0.000 1.170 123 A CA 1.830 53.811 52.037 -0.093 0.000 0.636 123 A CB -0.568 18.373 19.000 -0.098 0.000 0.810 123 A HN 0.446 nan 8.150 nan 0.000 0.448 124 A N -0.891 121.878 122.820 -0.084 0.000 1.877 124 A HA -0.173 4.147 4.320 0.000 0.000 0.216 124 A C 2.162 179.669 177.584 -0.128 0.000 1.186 124 A CA 1.623 53.626 52.037 -0.057 0.000 0.620 124 A CB -0.491 18.650 19.000 0.235 0.000 0.822 124 A HN 0.538 nan 8.150 nan 0.000 0.443 125 Q N -0.171 119.496 119.800 -0.222 0.000 1.993 125 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 125 Q C 1.998 177.883 176.000 -0.192 0.000 0.984 125 Q CA 1.719 57.345 55.803 -0.295 0.000 0.837 125 Q CB -0.932 27.600 28.738 -0.344 0.000 0.902 125 Q HN 0.726 nan 8.270 nan 0.000 0.423 126 N N 1.140 119.748 118.700 -0.155 0.000 2.132 126 N HA -0.190 4.550 4.740 0.000 0.000 0.191 126 N C 1.688 177.126 175.510 -0.119 0.000 1.015 126 N CA 1.017 53.995 53.050 -0.121 0.000 0.864 126 N CB -0.327 38.099 38.487 -0.102 0.000 1.006 126 N HN 0.197 nan 8.380 nan 0.000 0.430 127 L N 0.375 121.514 121.223 -0.141 0.000 1.988 127 L HA -0.013 4.327 4.340 0.000 0.000 0.207 127 L C 2.202 179.031 176.870 -0.068 0.000 1.071 127 L CA 1.414 56.165 54.840 -0.148 0.000 0.744 127 L CB -0.637 41.256 42.059 -0.276 0.000 0.893 127 L HN 0.225 nan 8.230 nan 0.000 0.433 128 L N -0.485 120.664 121.223 -0.122 0.000 2.012 128 L HA -0.221 4.119 4.340 0.000 0.000 0.210 128 L C 2.761 179.470 176.870 -0.269 0.000 1.073 128 L CA 1.285 55.991 54.840 -0.223 0.000 0.748 128 L CB -1.323 40.529 42.059 -0.346 0.000 0.891 128 L HN 0.422 nan 8.230 nan 0.000 0.431 129 A N -0.223 122.491 122.820 -0.176 0.000 1.884 129 A HA -0.345 3.975 4.320 0.000 0.000 0.219 129 A C 2.504 179.997 177.584 -0.151 0.000 1.197 129 A CA 2.199 54.157 52.037 -0.130 0.000 0.637 129 A CB -1.488 17.450 19.000 -0.104 0.000 0.827 129 A HN 0.638 nan 8.150 nan 0.000 0.450 130 c N -0.382 118.136 118.600 -0.136 0.000 2.422 130 c HA 0.080 4.650 4.570 0.000 0.000 0.286 130 c C 2.726 176.643 174.090 -0.287 0.000 1.412 130 c CA 0.919 57.169 56.329 -0.133 0.000 1.786 130 c CB -1.818 40.664 42.510 -0.047 0.000 1.835 130 c HN 0.607 nan 8.230 nan 0.000 0.533 131 G N 0.209 108.745 108.800 -0.440 0.000 2.395 131 G HA2 -0.030 3.930 3.960 0.000 0.000 0.214 131 G HA3 -0.030 3.930 3.960 0.000 0.000 0.214 131 G C 1.698 176.201 174.900 -0.662 0.000 1.177 131 G CA 1.107 45.571 45.100 -1.059 0.000 0.794 131 G HN 0.425 nan 8.290 nan 0.000 0.532 132 V N 1.946 121.631 119.914 -0.383 0.000 2.219 132 V HA -0.215 3.905 4.120 0.000 0.000 0.248 132 V C 3.382 179.367 176.094 -0.182 0.000 1.053 132 V CA 2.329 64.508 62.300 -0.201 0.000 1.009 132 V CB -1.181 30.607 31.823 -0.060 0.000 0.636 132 V HN 0.480 nan 8.190 nan 0.000 0.445 133 A N -0.396 122.328 122.820 -0.160 0.000 1.909 133 A HA -0.296 4.024 4.320 0.000 0.000 0.221 133 A C 2.233 179.733 177.584 -0.139 0.000 1.223 133 A CA 2.586 54.550 52.037 -0.122 0.000 0.658 133 A CB -0.820 18.117 19.000 -0.105 0.000 0.831 133 A HN 0.521 nan 8.150 nan 0.000 0.462 134 L N -2.431 118.664 121.223 -0.214 0.000 2.083 134 L HA -0.034 4.306 4.340 0.000 0.000 0.209 134 L C 2.134 178.900 176.870 -0.172 0.000 1.083 134 L CA 1.320 56.039 54.840 -0.202 0.000 0.752 134 L CB -0.447 41.425 42.059 -0.311 0.000 0.899 134 L HN 0.748 nan 8.230 nan 0.000 0.433 135 G N -2.258 106.417 108.800 -0.208 0.000 2.255 135 G HA2 -0.242 3.718 3.960 0.000 0.000 0.196 135 G HA3 -0.242 3.718 3.960 0.000 0.000 0.196 135 G C 1.044 175.857 174.900 -0.145 0.000 0.998 135 G CA 0.443 45.464 45.100 -0.131 0.000 0.656 135 G HN 0.373 nan 8.290 nan 0.000 0.490 136 A N -0.045 122.610 122.820 -0.274 0.000 1.883 136 A HA 0.356 4.676 4.320 0.000 0.000 0.217 136 A C 1.308 178.803 177.584 -0.149 0.000 1.186 136 A CA 1.396 53.294 52.037 -0.232 0.000 0.624 136 A CB -0.169 18.492 19.000 -0.564 0.000 0.822 136 A HN 0.734 nan 8.150 nan 0.000 0.444 137 L N 0.328 121.389 121.223 -0.269 0.000 2.309 137 L HA 0.333 4.673 4.340 0.000 0.000 0.282 137 L C 0.271 177.128 176.870 -0.020 0.000 1.036 137 L CA -0.881 53.886 54.840 -0.122 0.000 0.806 137 L CB 1.502 43.397 42.059 -0.274 0.000 1.220 137 L HN 0.539 nan 8.230 nan 0.000 0.429 138 R N 0.887 121.438 120.500 0.086 0.000 2.490 138 R HA 0.171 4.511 4.340 0.000 0.000 0.280 138 R C 1.177 177.579 176.300 0.170 0.000 1.077 138 R CA 0.072 56.233 56.100 0.101 0.000 1.065 138 R CB 0.744 31.108 30.300 0.107 0.000 1.003 138 R HN 0.734 nan 8.270 nan 0.000 0.470 139 S N 2.235 118.006 115.700 0.118 0.000 2.408 139 S HA -0.320 4.150 4.470 0.000 0.000 0.241 139 S C 0.917 175.620 174.600 0.173 0.000 1.080 139 S CA 1.628 59.910 58.200 0.137 0.000 1.109 139 S CB -0.806 62.436 63.200 0.070 0.000 0.966 139 S HN 0.930 nan 8.310 nan 0.000 0.449 140 N N 1.352 120.114 118.700 0.103 0.000 3.131 140 N HA 0.135 4.875 4.740 0.000 0.000 0.312 140 N C -0.360 175.162 175.510 0.020 0.000 1.433 140 N CA -0.799 52.253 53.050 0.003 0.000 1.141 140 N CB -0.659 37.798 38.487 -0.050 0.000 1.431 140 N HN 0.714 nan 8.380 nan 0.000 0.523 141 Y N -0.463 119.920 120.300 0.139 0.000 2.480 141 Y HA 0.400 4.951 4.550 0.000 0.000 0.338 141 Y C -0.111 175.826 175.900 0.062 0.000 1.220 141 Y CA -0.837 57.313 58.100 0.083 0.000 1.430 141 Y CB 0.577 39.093 38.460 0.094 0.000 1.311 141 Y HN 0.076 nan 8.280 nan 0.000 0.575 142 E N 2.282 122.512 120.200 0.050 0.000 2.183 142 E HA 0.522 4.872 4.350 0.000 0.000 0.271 142 E C -1.393 175.222 176.600 0.026 0.000 0.919 142 E CA -1.133 55.203 56.400 -0.106 0.000 0.781 142 E CB 2.418 31.888 29.700 -0.383 0.000 1.140 142 E HN 0.542 nan 8.360 nan 0.000 0.402 143 V N 4.145 124.130 119.914 0.118 0.000 2.370 143 V HA 0.280 4.400 4.120 0.000 0.000 0.283 143 V C 0.093 176.266 176.094 0.132 0.000 1.023 143 V CA -0.592 61.858 62.300 0.251 0.000 0.857 143 V CB 1.041 33.164 31.823 0.499 0.000 0.985 143 V HN 0.529 nan 8.190 nan 0.000 0.443 144 K N 2.469 122.955 120.400 0.143 0.000 2.238 144 K HA 0.690 5.010 4.320 0.000 0.000 0.239 144 K C 0.261 177.015 176.600 0.257 0.000 0.987 144 K CA -0.536 55.831 56.287 0.132 0.000 0.857 144 K CB 2.562 35.030 32.500 -0.053 0.000 1.154 144 K HN 0.789 nan 8.250 nan 0.000 0.439 145 G N -0.871 108.140 108.800 0.351 0.000 2.488 145 G HA2 0.098 4.058 3.960 0.000 0.000 0.318 145 G HA3 0.098 4.058 3.960 0.000 0.000 0.318 145 G C 0.490 175.521 174.900 0.218 0.000 1.188 145 G CA -0.200 45.100 45.100 0.334 0.000 0.944 145 G HN 0.809 nan 8.290 nan 0.000 0.495 146 H N -0.091 119.020 119.070 0.068 0.000 2.389 146 H HA -0.115 4.441 4.556 0.000 0.000 0.299 146 H C 2.629 177.945 175.328 -0.021 0.000 1.081 146 H CA 1.410 57.487 56.048 0.048 0.000 1.345 146 H CB 0.336 30.166 29.762 0.112 0.000 1.393 146 H HN 0.569 nan 8.280 nan 0.000 0.520 147 R N 0.204 120.641 120.500 -0.104 0.000 2.189 147 R HA -0.067 4.273 4.340 0.000 0.000 0.218 147 R C 1.032 177.259 176.300 -0.123 0.000 1.074 147 R CA 1.327 57.298 56.100 -0.215 0.000 0.991 147 R CB -0.107 29.971 30.300 -0.370 0.000 0.883 147 R HN 0.244 nan 8.270 nan 0.000 0.457 148 D N 1.115 121.490 120.400 -0.042 0.000 2.384 148 D HA -0.068 4.572 4.640 0.000 0.000 0.222 148 D C 1.542 177.825 176.300 -0.028 0.000 0.976 148 D CA 1.249 55.268 54.000 0.032 0.000 0.915 148 D CB 0.582 41.454 40.800 0.119 0.000 0.896 148 D HN 0.395 nan 8.370 nan 0.000 0.523 149 V N -4.628 115.243 119.914 -0.072 0.000 3.359 149 V HA 0.271 4.391 4.120 0.000 0.000 0.270 149 V C 0.381 176.548 176.094 0.122 0.000 1.583 149 V CA -0.333 61.941 62.300 -0.044 0.000 1.019 149 V CB 0.626 32.053 31.823 -0.660 0.000 0.831 149 V HN -0.162 nan 8.190 nan 0.000 0.426 150 Q N 1.226 121.020 119.800 -0.010 0.000 2.544 150 Q HA 0.474 4.814 4.340 0.000 0.000 0.291 150 Q C -2.988 172.955 176.000 -0.094 0.000 1.068 150 Q CA -1.862 53.926 55.803 -0.025 0.000 0.785 150 Q CB 3.021 31.704 28.738 -0.093 0.000 1.481 150 Q HN 0.150 nan 8.270 nan 0.000 0.430 151 P HA 0.097 nan 4.420 nan 0.000 0.251 151 P C -0.844 176.405 177.300 -0.086 0.000 1.718 151 P CA 0.232 63.297 63.100 -0.059 0.000 1.119 151 P CB 0.358 32.046 31.700 -0.020 0.000 1.762 152 T N 1.509 115.984 114.554 -0.133 0.000 2.792 152 T HA 0.328 4.678 4.350 0.000 0.000 0.303 152 T C 0.780 175.427 174.700 -0.088 0.000 1.310 152 T CA -0.648 61.386 62.100 -0.110 0.000 1.007 152 T CB 0.999 69.739 68.868 -0.213 0.000 1.335 152 T HN 0.023 nan 8.240 nan 0.000 0.504 153 L N 1.170 122.389 121.223 -0.007 0.000 2.249 153 L HA 0.227 4.567 4.340 0.000 0.000 0.207 153 L C 1.700 178.565 176.870 -0.009 0.000 1.090 153 L CA 0.277 55.105 54.840 -0.019 0.000 0.802 153 L CB -0.256 41.823 42.059 0.032 0.000 0.947 153 L HN 0.671 nan 8.230 nan 0.000 0.453 154 S N 1.196 117.011 115.700 0.193 0.000 2.571 154 S HA -0.023 4.448 4.470 0.000 0.000 0.298 154 S C -1.415 173.258 174.600 0.123 0.000 1.280 154 S CA -0.862 57.541 58.200 0.338 0.000 1.052 154 S CB 0.511 64.167 63.200 0.759 0.000 0.799 154 S HN 0.089 nan 8.310 nan 0.000 0.501 155 P HA 0.193 nan 4.420 nan 0.000 0.253 155 P C 0.411 177.416 177.300 -0.492 0.000 1.281 155 P CA 0.587 63.648 63.100 -0.066 0.000 0.792 155 P CB -0.901 30.801 31.700 0.002 0.000 1.193 156 G N 0.950 109.463 108.800 -0.478 0.000 3.067 156 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 156 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 156 G C 0.076 174.884 174.900 -0.153 0.000 1.119 156 G CA -0.403 44.451 45.100 -0.409 0.000 0.790 156 G HN -0.058 nan 8.290 nan 0.000 0.605 157 D N 0.841 121.187 120.400 -0.090 0.000 2.248 157 D HA -0.223 4.417 4.640 0.000 0.000 0.189 157 D C 2.530 178.818 176.300 -0.021 0.000 1.011 157 D CA 2.028 56.010 54.000 -0.030 0.000 0.868 157 D CB 0.116 40.901 40.800 -0.025 0.000 0.931 157 D HN 0.463 nan 8.370 nan 0.000 0.449 158 R N -0.043 120.426 120.500 -0.051 0.000 2.055 158 R HA 0.021 4.361 4.340 0.000 0.000 0.228 158 R C 2.431 178.636 176.300 -0.159 0.000 1.143 158 R CA 0.209 56.259 56.100 -0.083 0.000 0.945 158 R CB -1.521 28.744 30.300 -0.058 0.000 0.841 158 R HN 0.234 nan 8.270 nan 0.000 0.429 159 L N 0.509 121.614 121.223 -0.198 0.000 2.034 159 L HA -0.264 4.076 4.340 0.000 0.000 0.217 159 L C 2.184 178.859 176.870 -0.324 0.000 1.077 159 L CA 1.775 56.393 54.840 -0.370 0.000 0.769 159 L CB -0.793 41.009 42.059 -0.429 0.000 0.890 159 L HN 0.151 nan 8.230 nan 0.000 0.435 160 Y N 1.151 121.256 120.300 -0.325 0.000 1.979 160 Y HA -0.381 4.169 4.550 0.000 0.000 0.262 160 Y C 2.684 178.361 175.900 -0.370 0.000 1.142 160 Y CA 2.515 60.428 58.100 -0.312 0.000 1.096 160 Y CB -1.017 37.320 38.460 -0.206 0.000 0.958 160 Y HN 0.599 nan 8.280 nan 0.000 0.484 161 E N -0.112 119.850 120.200 -0.396 0.000 2.048 161 E HA -0.307 4.043 4.350 0.000 0.000 0.202 161 E C 2.295 178.604 176.600 -0.486 0.000 1.021 161 E CA 2.302 58.428 56.400 -0.456 0.000 0.825 161 E CB -1.216 28.340 29.700 -0.240 0.000 0.756 161 E HN 0.589 nan 8.360 nan 0.000 0.454 162 I N 1.287 121.622 120.570 -0.392 0.000 2.143 162 I HA -0.320 3.851 4.170 0.000 0.000 0.245 162 I C 2.555 178.284 176.117 -0.647 0.000 1.068 162 I CA 1.312 62.395 61.300 -0.362 0.000 1.326 162 I CB -0.327 37.505 38.000 -0.279 0.000 1.028 162 I HN 0.224 nan 8.210 nan 0.000 0.412 163 I N 0.228 120.213 120.570 -0.975 0.000 2.335 163 I HA -0.305 3.866 4.170 0.000 0.000 0.251 163 I C 2.454 177.850 176.117 -1.202 0.000 1.129 163 I CA 1.628 62.044 61.300 -1.474 0.000 1.402 163 I CB -1.509 35.801 38.000 -1.150 0.000 1.069 163 I HN 0.459 nan 8.210 nan 0.000 0.424 164 Q N 0.268 119.411 119.800 -1.095 0.000 2.226 164 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 164 Q C 1.835 177.552 176.000 -0.471 0.000 0.975 164 Q CA 1.901 57.063 55.803 -1.070 0.000 0.866 164 Q CB -0.298 27.971 28.738 -0.783 0.000 0.915 164 Q HN 0.673 nan 8.270 nan 0.000 0.440 165 T N -2.684 111.688 114.554 -0.303 0.000 3.252 165 T HA -0.007 4.343 4.350 0.000 0.000 0.250 165 T C -0.229 174.599 174.700 0.213 0.000 1.123 165 T CA -0.433 61.647 62.100 -0.033 0.000 1.006 165 T CB -0.077 68.787 68.868 -0.007 0.000 0.992 165 T HN 0.081 nan 8.240 nan 0.000 0.547 166 W N 2.931 124.184 121.300 -0.077 0.000 2.315 166 W HA 0.509 5.169 4.660 0.000 0.000 0.316 166 W C 1.784 178.365 176.519 0.102 0.000 1.211 166 W CA -1.472 55.889 57.345 0.028 0.000 1.201 166 W CB 1.136 30.632 29.460 0.061 0.000 1.184 166 W HN 0.303 nan 8.180 nan 0.000 0.544 167 S N 2.147 118.024 115.700 0.296 0.000 2.392 167 S HA -0.335 4.135 4.470 0.000 0.000 0.225 167 S C 1.182 175.895 174.600 0.188 0.000 1.041 167 S CA 1.898 60.225 58.200 0.212 0.000 1.100 167 S CB -0.843 62.491 63.200 0.224 0.000 1.029 167 S HN 0.582 nan 8.310 nan 0.000 0.424 168 H N 0.348 119.418 119.070 0.000 0.000 2.611 168 H HA 0.312 4.868 4.556 0.000 0.000 0.283 168 H C -0.328 175.017 175.328 0.028 0.000 1.075 168 H CA -0.193 55.774 56.048 -0.135 0.000 1.184 168 H CB -1.223 28.185 29.762 -0.591 0.000 1.294 168 H HN 0.613 nan 8.280 nan 0.000 0.619 169 Y N 1.776 122.153 120.300 0.129 0.000 2.365 169 Y HA 0.315 4.866 4.550 0.000 0.000 0.340 169 Y C -0.258 175.646 175.900 0.007 0.000 1.016 169 Y CA -1.002 57.150 58.100 0.086 0.000 1.196 169 Y CB 0.443 38.948 38.460 0.075 0.000 1.167 169 Y HN -0.059 nan 8.280 nan 0.000 0.509 170 R N 5.371 125.412 120.500 -0.765 0.000 2.310 170 R HA 0.539 4.879 4.340 0.000 0.000 0.324 170 R C -0.076 175.739 176.300 -0.808 0.000 0.955 170 R CA -0.569 55.185 56.100 -0.576 0.000 0.830 170 R CB 1.327 31.443 30.300 -0.307 0.000 1.154 170 R HN 0.885 nan 8.270 nan 0.000 0.458 171 A N 0.000 122.518 122.820 -0.504 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.921 52.037 -0.194 0.000 0.836 171 A CB 0.000 19.032 19.000 0.053 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486