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_A 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 0.000 176.592 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 2 D N 1.562 121.950 120.400 -0.020 0.000 2.375 2 D HA 0.417 5.058 4.640 0.001 0.000 0.241 2 D C -2.708 173.576 176.300 -0.027 0.000 1.361 2 D CA -1.489 52.497 54.000 -0.022 0.000 0.995 2 D CB 1.500 42.284 40.800 -0.026 0.000 1.312 2 D HN 0.052 nan 8.370 nan 0.000 0.576 3 P HA 0.554 nan 4.420 nan 0.000 0.301 3 P C -2.657 174.631 177.300 -0.019 0.000 1.338 3 P CA -1.267 61.822 63.100 -0.018 0.000 0.834 3 P CB 1.070 32.766 31.700 -0.007 0.000 0.967 4 P HA 0.476 nan 4.420 nan 0.000 0.305 4 P C -0.801 176.492 177.300 -0.012 0.000 1.378 4 P CA -0.846 62.239 63.100 -0.024 0.000 0.926 4 P CB 1.593 33.268 31.700 -0.041 0.000 1.051 5 A N 1.835 124.650 122.820 -0.008 0.000 3.051 5 A HA 0.180 4.500 4.320 0.001 0.000 0.257 5 A C 0.402 177.984 177.584 -0.003 0.000 1.785 5 A CA -0.238 51.799 52.037 -0.000 0.000 1.420 5 A CB -1.198 17.801 19.000 -0.002 0.000 1.063 5 A HN 0.659 nan 8.150 nan 0.000 0.630 6 c N 1.071 119.670 118.600 -0.002 0.000 2.435 6 c HA 0.633 5.204 4.570 0.001 0.000 0.375 6 c C 1.287 175.379 174.090 0.003 0.000 1.281 6 c CA 0.978 57.302 56.329 -0.008 0.000 1.963 6 c CB -0.984 41.511 42.510 -0.024 0.000 2.490 6 c HN 1.708 nan 8.230 nan 0.000 0.557 7 G N 4.988 113.778 108.800 -0.016 0.000 2.939 7 G HA2 -0.124 3.837 3.960 0.001 0.000 0.278 7 G HA3 -0.124 3.837 3.960 0.001 0.000 0.278 7 G C -0.421 174.464 174.900 -0.024 0.000 1.487 7 G CA -0.215 44.868 45.100 -0.028 0.000 0.935 7 G HN 1.074 nan 8.290 nan 0.000 0.553 8 S N 0.101 115.774 115.700 -0.046 0.000 2.622 8 S HA 0.569 5.039 4.470 0.001 0.000 0.283 8 S C 0.164 174.718 174.600 -0.076 0.000 1.197 8 S CA -0.369 57.803 58.200 -0.047 0.000 1.146 8 S CB 0.719 63.889 63.200 -0.051 0.000 1.007 8 S HN 0.618 nan 8.310 nan 0.000 0.478 9 I N 2.678 123.219 120.570 -0.049 0.000 2.377 9 I HA 0.325 4.495 4.170 0.001 0.000 0.293 9 I C -0.251 175.838 176.117 -0.046 0.000 0.987 9 I CA -0.816 60.452 61.300 -0.054 0.000 1.185 9 I CB 1.688 39.705 38.000 0.028 0.000 1.341 9 I HN 0.223 nan 8.210 nan 0.000 0.455 10 V N 9.182 129.016 119.914 -0.134 0.000 2.415 10 V HA 0.150 4.270 4.120 0.001 0.000 0.267 10 V C -1.846 174.341 176.094 0.156 0.000 1.042 10 V CA -1.379 60.882 62.300 -0.065 0.000 1.000 10 V CB 0.040 31.686 31.823 -0.295 0.000 1.015 10 V HN 0.570 nan 8.190 nan 0.000 0.478 11 P HA 0.187 nan 4.420 nan 0.000 0.272 11 P C 0.828 178.166 177.300 0.064 0.000 1.223 11 P CA -0.282 62.893 63.100 0.125 0.000 0.784 11 P CB 0.971 32.703 31.700 0.054 0.000 0.923 12 R N 1.253 121.728 120.500 -0.042 0.000 2.168 12 R HA -0.236 4.104 4.340 0.001 0.000 0.242 12 R C 2.307 178.239 176.300 -0.614 0.000 1.123 12 R CA 1.803 57.617 56.100 -0.477 0.000 0.928 12 R CB -0.639 29.481 30.300 -0.299 0.000 0.873 12 R HN 0.464 nan 8.270 nan 0.000 0.434 13 R N 0.745 121.069 120.500 -0.294 0.000 2.140 13 R HA -0.211 4.129 4.340 0.001 0.000 0.250 13 R C 2.114 178.313 176.300 -0.168 0.000 1.150 13 R CA 1.611 57.584 56.100 -0.212 0.000 0.966 13 R CB -0.662 29.575 30.300 -0.106 0.000 0.869 13 R HN 0.533 nan 8.270 nan 0.000 0.445 14 E N 0.016 120.163 120.200 -0.089 0.000 2.051 14 E HA -0.152 4.199 4.350 0.001 0.000 0.192 14 E C 1.498 178.181 176.600 0.139 0.000 0.991 14 E CA 1.179 57.601 56.400 0.036 0.000 0.799 14 E CB -0.095 29.663 29.700 0.096 0.000 0.748 14 E HN 0.536 nan 8.360 nan 0.000 0.449 15 W N 0.284 121.642 121.300 0.098 0.000 3.377 15 W HA 0.251 4.912 4.660 0.001 0.000 0.277 15 W C -0.500 176.064 176.519 0.075 0.000 1.311 15 W CA -0.121 57.298 57.345 0.124 0.000 1.703 15 W CB -0.539 29.048 29.460 0.213 0.000 1.095 15 W HN -0.006 nan 8.180 nan 0.000 0.715 16 R N 0.263 120.721 120.500 -0.071 0.000 3.422 16 R HA -0.153 4.188 4.340 0.001 0.000 0.267 16 R C 0.464 176.631 176.300 -0.222 0.000 1.074 16 R CA 0.648 56.675 56.100 -0.121 0.000 0.718 16 R CB -2.148 28.158 30.300 0.009 0.000 1.157 16 R HN 0.254 nan 8.270 nan 0.000 0.440 17 A N 0.792 123.224 122.820 -0.647 0.000 2.386 17 A HA 0.465 4.785 4.320 0.001 0.000 0.248 17 A C 0.834 178.232 177.584 -0.310 0.000 1.082 17 A CA -0.379 51.253 52.037 -0.675 0.000 0.789 17 A CB 0.411 18.467 19.000 -1.574 0.000 1.025 17 A HN 0.313 nan 8.150 nan 0.000 0.490 18 L N 1.215 122.354 121.223 -0.140 0.000 2.452 18 L HA 0.369 4.710 4.340 0.001 0.000 0.267 18 L C 1.173 177.990 176.870 -0.087 0.000 1.188 18 L CA -0.246 54.550 54.840 -0.073 0.000 0.821 18 L CB 0.438 42.492 42.059 -0.008 0.000 1.102 18 L HN 0.835 nan 8.230 nan 0.000 0.470 19 A N 2.128 124.909 122.820 -0.064 0.000 2.466 19 A HA 0.246 4.567 4.320 0.001 0.000 0.238 19 A C 0.311 177.884 177.584 -0.018 0.000 1.074 19 A CA -0.047 51.958 52.037 -0.053 0.000 0.774 19 A CB 0.431 19.408 19.000 -0.038 0.000 1.015 19 A HN 0.662 nan 8.150 nan 0.000 0.498 20 S N -0.417 115.276 115.700 -0.011 0.000 2.601 20 S HA 0.352 4.822 4.470 0.001 0.000 0.271 20 S C 0.335 174.945 174.600 0.017 0.000 1.305 20 S CA -0.397 57.813 58.200 0.017 0.000 1.022 20 S CB 0.462 63.673 63.200 0.018 0.000 0.940 20 S HN 0.611 nan 8.310 nan 0.000 0.525 21 E N 1.641 121.859 120.200 0.030 0.000 2.660 21 E HA 0.196 4.546 4.350 0.001 0.000 0.216 21 E C -0.430 176.186 176.600 0.027 0.000 0.986 21 E CA -0.062 56.353 56.400 0.026 0.000 1.037 21 E CB 0.162 29.880 29.700 0.030 0.000 1.041 21 E HN 0.558 nan 8.360 nan 0.000 0.480 22 c N 1.166 119.782 118.600 0.028 0.000 2.536 22 c HA 0.366 4.936 4.570 0.001 0.000 0.396 22 c C 1.556 175.654 174.090 0.013 0.000 1.279 22 c CA -0.448 55.893 56.329 0.020 0.000 2.148 22 c CB 0.615 43.136 42.510 0.018 0.000 2.584 22 c HN 0.255 nan 8.230 nan 0.000 0.579 23 R N 0.284 120.790 120.500 0.009 0.000 2.582 23 R HA 0.168 4.508 4.340 0.001 0.000 0.285 23 R C -0.043 176.262 176.300 0.009 0.000 0.940 23 R CA -0.082 56.024 56.100 0.010 0.000 1.072 23 R CB -0.222 30.083 30.300 0.009 0.000 1.527 23 R HN 0.741 nan 8.270 nan 0.000 0.538 24 E N 2.107 122.309 120.200 0.004 0.000 2.324 24 E HA 0.131 4.481 4.350 0.001 0.000 0.271 24 E C -0.278 176.329 176.600 0.012 0.000 1.028 24 E CA 0.143 56.545 56.400 0.003 0.000 0.890 24 E CB 0.718 30.413 29.700 -0.008 0.000 1.004 24 E HN -0.037 nan 8.360 nan 0.000 0.431 25 R N 2.806 123.317 120.500 0.020 0.000 2.573 25 R HA 0.478 4.818 4.340 0.001 0.000 0.272 25 R C -0.242 176.084 176.300 0.042 0.000 1.009 25 R CA -0.807 55.313 56.100 0.034 0.000 1.059 25 R CB 0.937 31.259 30.300 0.038 0.000 1.112 25 R HN 0.368 nan 8.270 nan 0.000 0.517 26 L N 0.461 121.722 121.223 0.064 0.000 2.360 26 L HA 0.333 4.673 4.340 0.001 0.000 0.271 26 L C 0.060 176.975 176.870 0.075 0.000 1.057 26 L CA -0.550 54.338 54.840 0.080 0.000 0.803 26 L CB 1.885 44.014 42.059 0.118 0.000 1.207 26 L HN 0.578 nan 8.230 nan 0.000 0.445 27 T N 2.057 116.654 114.554 0.072 0.000 2.728 27 T HA 0.315 4.665 4.350 0.001 0.000 0.296 27 T C 0.105 174.845 174.700 0.066 0.000 0.940 27 T CA -0.503 61.632 62.100 0.059 0.000 1.013 27 T CB 0.253 69.150 68.868 0.048 0.000 0.912 27 T HN 0.391 nan 8.240 nan 0.000 0.484 28 R N 4.110 124.643 120.500 0.055 0.000 2.491 28 R HA 0.329 4.669 4.340 0.001 0.000 0.283 28 R C -1.927 174.390 176.300 0.029 0.000 1.072 28 R CA -1.151 54.974 56.100 0.042 0.000 1.048 28 R CB 0.314 30.629 30.300 0.024 0.000 0.983 28 R HN 0.466 nan 8.270 nan 0.000 0.450 29 P HA 0.219 nan 4.420 nan 0.000 0.290 29 P C -0.816 176.517 177.300 0.055 0.000 1.283 29 P CA -0.575 62.539 63.100 0.023 0.000 0.869 29 P CB 1.421 33.121 31.700 0.000 0.000 1.100 30 V N 3.278 123.241 119.914 0.082 0.000 2.649 30 V HA 0.210 4.331 4.120 0.001 0.000 0.292 30 V C 2.085 178.243 176.094 0.106 0.000 1.055 30 V CA -0.106 62.272 62.300 0.130 0.000 1.023 30 V CB 1.063 33.004 31.823 0.197 0.000 0.992 30 V HN 0.672 nan 8.190 nan 0.000 0.480 31 R N 2.411 122.958 120.500 0.079 0.000 2.189 31 R HA 0.122 4.462 4.340 0.001 0.000 0.203 31 R C -0.420 175.739 176.300 -0.234 0.000 1.012 31 R CA 0.477 56.503 56.100 -0.124 0.000 1.015 31 R CB 0.277 30.387 30.300 -0.316 0.000 0.938 31 R HN 0.671 nan 8.270 nan 0.000 0.472 32 Y N -0.865 119.605 120.300 0.283 0.000 2.509 32 Y HA 0.489 5.039 4.550 0.000 0.000 0.341 32 Y C -0.583 175.496 175.900 0.299 0.000 1.038 32 Y CA -1.047 57.248 58.100 0.326 0.000 1.089 32 Y CB 2.314 41.029 38.460 0.426 0.000 1.241 32 Y HN -0.373 nan 8.280 nan 0.000 0.468 33 V N 3.152 123.335 119.914 0.448 0.000 2.525 33 V HA 0.399 4.520 4.120 0.001 0.000 0.299 33 V C -0.992 175.274 176.094 0.287 0.000 1.034 33 V CA -0.877 61.623 62.300 0.333 0.000 0.863 33 V CB 1.711 33.711 31.823 0.295 0.000 0.999 33 V HN 0.532 nan 8.190 nan 0.000 0.423 34 V N 5.821 125.869 119.914 0.224 0.000 2.370 34 V HA 0.445 4.565 4.120 0.001 0.000 0.283 34 V C -0.028 176.146 176.094 0.132 0.000 1.023 34 V CA -0.558 61.832 62.300 0.149 0.000 0.857 34 V CB 1.850 33.750 31.823 0.128 0.000 0.985 34 V HN 0.605 nan 8.190 nan 0.000 0.443 35 V N 5.286 125.296 119.914 0.160 0.000 2.439 35 V HA 0.695 4.815 4.120 0.001 0.000 0.282 35 V C 0.326 176.535 176.094 0.191 0.000 1.039 35 V CA -0.011 62.399 62.300 0.183 0.000 0.913 35 V CB 1.626 33.552 31.823 0.171 0.000 0.983 35 V HN 1.062 nan 8.190 nan 0.000 0.460 36 S N 3.236 119.069 115.700 0.221 0.000 2.697 36 S HA 0.799 5.270 4.470 0.001 0.000 0.289 36 S C -1.058 173.753 174.600 0.352 0.000 1.149 36 S CA -0.836 57.542 58.200 0.297 0.000 0.850 36 S CB 2.346 65.769 63.200 0.372 0.000 1.151 36 S HN 0.972 nan 8.310 nan 0.000 0.491 37 H N -1.414 117.809 119.070 0.255 0.000 2.797 37 H HA 0.623 5.180 4.556 0.001 0.000 0.372 37 H C 0.706 176.136 175.328 0.170 0.000 1.168 37 H CA -0.298 55.906 56.048 0.259 0.000 1.163 37 H CB 0.697 30.667 29.762 0.347 0.000 1.778 37 H HN 0.760 nan 8.280 nan 0.000 0.551 38 T N -2.369 112.230 114.554 0.075 0.000 3.067 38 T HA 0.244 4.595 4.350 0.001 0.000 0.261 38 T C 1.410 176.003 174.700 -0.177 0.000 1.110 38 T CA 0.839 62.951 62.100 0.020 0.000 1.113 38 T CB -0.611 68.251 68.868 -0.009 0.000 0.917 38 T HN 1.349 nan 8.240 nan 0.000 0.499 39 A N 0.166 122.642 122.820 -0.573 0.000 2.945 39 A HA 0.001 4.321 4.320 0.001 0.000 0.263 39 A C 1.046 178.441 177.584 -0.314 0.000 1.293 39 A CA 1.259 52.922 52.037 -0.623 0.000 0.944 39 A CB -2.223 16.510 19.000 -0.446 0.000 1.093 39 A HN 1.179 nan 8.150 nan 0.000 0.786 40 G N -1.219 107.434 108.800 -0.244 0.000 2.736 40 G HA2 0.587 4.547 3.960 0.001 0.000 0.229 40 G HA3 0.587 4.547 3.960 0.001 0.000 0.229 40 G C 0.224 175.017 174.900 -0.178 0.000 1.380 40 G CA 0.377 45.363 45.100 -0.190 0.000 1.040 40 G HN 0.812 nan 8.290 nan 0.000 0.568 41 S N -0.354 115.250 115.700 -0.161 0.000 2.593 41 S HA 0.413 4.884 4.470 0.001 0.000 0.269 41 S C -0.043 174.487 174.600 -0.117 0.000 1.334 41 S CA -0.315 57.777 58.200 -0.181 0.000 1.015 41 S CB 0.660 63.744 63.200 -0.193 0.000 0.912 41 S HN 0.789 nan 8.310 nan 0.000 0.541 42 H N -1.636 117.383 119.070 -0.085 0.000 2.630 42 H HA 0.812 5.368 4.556 0.001 0.000 0.343 42 H C -0.327 174.982 175.328 -0.031 0.000 1.232 42 H CA -1.266 54.760 56.048 -0.038 0.000 1.294 42 H CB 0.449 30.214 29.762 0.004 0.000 1.746 42 H HN 0.737 nan 8.280 nan 0.000 0.593 43 c N 0.535 119.268 118.600 0.223 0.000 3.082 43 c HA 0.525 5.095 4.570 0.001 0.000 0.324 43 c C -0.981 173.201 174.090 0.153 0.000 1.210 43 c CA -0.683 55.719 56.329 0.120 0.000 1.366 43 c CB 1.411 43.920 42.510 -0.001 0.000 1.756 43 c HN 1.052 nan 8.230 nan 0.000 0.485 44 D N 0.085 120.560 120.400 0.125 0.000 2.740 44 D HA 0.356 4.997 4.640 0.001 0.000 0.301 44 D C 0.126 176.474 176.300 0.081 0.000 1.408 44 D CA 0.140 54.203 54.000 0.104 0.000 0.808 44 D CB 0.232 41.093 40.800 0.102 0.000 1.128 44 D HN 1.043 nan 8.370 nan 0.000 0.465 45 T N -4.530 110.070 114.554 0.077 0.000 2.923 45 T HA 0.447 4.798 4.350 0.001 0.000 0.311 45 T C -2.519 172.237 174.700 0.095 0.000 1.183 45 T CA -1.766 60.379 62.100 0.074 0.000 1.020 45 T CB 2.423 71.325 68.868 0.057 0.000 1.165 45 T HN -0.412 nan 8.240 nan 0.000 0.482 46 P HA -0.069 nan 4.420 nan 0.000 0.216 46 P C 1.697 179.084 177.300 0.146 0.000 1.150 46 P CA 1.789 64.985 63.100 0.161 0.000 0.843 46 P CB -0.146 31.624 31.700 0.116 0.000 0.787 47 A N -0.113 122.764 122.820 0.096 0.000 1.877 47 A HA -0.192 4.128 4.320 0.001 0.000 0.216 47 A C 2.366 179.984 177.584 0.056 0.000 1.186 47 A CA 2.441 54.524 52.037 0.077 0.000 0.620 47 A CB -1.573 17.461 19.000 0.056 0.000 0.822 47 A HN 0.340 nan 8.150 nan 0.000 0.443 48 S N -1.177 114.546 115.700 0.038 0.000 2.387 48 S HA -0.151 4.319 4.470 0.001 0.000 0.226 48 S C 1.903 176.480 174.600 -0.037 0.000 1.026 48 S CA 1.242 59.445 58.200 0.005 0.000 0.972 48 S CB -1.145 62.059 63.200 0.007 0.000 0.814 48 S HN 0.545 nan 8.310 nan 0.000 0.477 49 c N 2.021 120.595 118.600 -0.043 0.000 2.450 49 c HA 0.327 4.898 4.570 0.001 0.000 0.279 49 c C 3.257 177.132 174.090 -0.358 0.000 1.335 49 c CA 0.372 56.569 56.329 -0.220 0.000 1.749 49 c CB -1.625 40.768 42.510 -0.196 0.000 1.963 49 c HN 0.753 nan 8.230 nan 0.000 0.501 50 A N 0.032 122.819 122.820 -0.056 0.000 1.873 50 A HA -0.229 4.092 4.320 0.001 0.000 0.215 50 A C 2.080 179.686 177.584 0.037 0.000 1.186 50 A CA 2.036 54.129 52.037 0.093 0.000 0.616 50 A CB -0.682 18.477 19.000 0.266 0.000 0.823 50 A HN 0.536 nan 8.150 nan 0.000 0.442 51 Q N -0.552 119.259 119.800 0.020 0.000 2.014 51 Q HA -0.259 4.081 4.340 0.001 0.000 0.207 51 Q C 2.210 178.185 176.000 -0.042 0.000 0.993 51 Q CA 2.507 58.321 55.803 0.018 0.000 0.850 51 Q CB -0.536 28.203 28.738 0.002 0.000 0.916 51 Q HN 0.586 nan 8.270 nan 0.000 0.417 52 Q N -0.373 119.354 119.800 -0.123 0.000 2.112 52 Q HA -0.138 4.203 4.340 0.001 0.000 0.206 52 Q C 1.879 177.733 176.000 -0.242 0.000 0.987 52 Q CA 2.250 57.948 55.803 -0.176 0.000 0.858 52 Q CB -0.878 27.734 28.738 -0.211 0.000 0.905 52 Q HN 0.478 nan 8.270 nan 0.000 0.420 53 A N -0.099 122.480 122.820 -0.402 0.000 1.902 53 A HA -0.263 4.057 4.320 0.001 0.000 0.217 53 A C 2.054 179.454 177.584 -0.308 0.000 1.181 53 A CA 1.790 53.451 52.037 -0.627 0.000 0.623 53 A CB -0.694 17.576 19.000 -1.216 0.000 0.818 53 A HN 0.571 nan 8.150 nan 0.000 0.443 54 Q N -0.527 119.308 119.800 0.057 0.000 2.167 54 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 54 Q C 1.691 177.769 176.000 0.129 0.000 0.970 54 Q CA 1.598 57.580 55.803 0.299 0.000 0.855 54 Q CB -0.113 28.791 28.738 0.278 0.000 0.911 54 Q HN 0.661 nan 8.270 nan 0.000 0.438 55 N N -0.408 118.307 118.700 0.024 0.000 2.106 55 N HA -0.131 4.609 4.740 0.001 0.000 0.188 55 N C 1.712 177.214 175.510 -0.014 0.000 1.029 55 N CA 1.292 54.342 53.050 -0.001 0.000 0.848 55 N CB -0.361 38.098 38.487 -0.046 0.000 1.007 55 N HN 0.064 nan 8.380 nan 0.000 0.423 56 V N 1.406 121.273 119.914 -0.078 0.000 2.307 56 V HA -0.216 3.904 4.120 0.001 0.000 0.245 56 V C 2.534 178.496 176.094 -0.220 0.000 1.045 56 V CA 1.627 63.830 62.300 -0.162 0.000 1.024 56 V CB -0.638 31.096 31.823 -0.148 0.000 0.651 56 V HN 0.398 nan 8.190 nan 0.000 0.449 57 Q N -0.086 119.694 119.800 -0.034 0.000 2.061 57 Q HA -0.273 4.067 4.340 0.001 0.000 0.204 57 Q C 2.476 178.531 176.000 0.091 0.000 0.984 57 Q CA 2.414 58.284 55.803 0.112 0.000 0.846 57 Q CB -0.336 28.619 28.738 0.362 0.000 0.902 57 Q HN 0.596 nan 8.270 nan 0.000 0.421 58 S N -0.683 115.072 115.700 0.092 0.000 2.374 58 S HA -0.241 4.230 4.470 0.001 0.000 0.227 58 S C 1.805 176.439 174.600 0.058 0.000 1.037 58 S CA 1.524 59.769 58.200 0.074 0.000 1.024 58 S CB -0.623 62.621 63.200 0.073 0.000 0.861 58 S HN 0.664 nan 8.310 nan 0.000 0.456 59 Y N 1.447 121.704 120.300 -0.071 0.000 2.145 59 Y HA -0.109 4.441 4.550 0.001 0.000 0.286 59 Y C 2.166 178.042 175.900 -0.040 0.000 1.145 59 Y CA 2.242 60.301 58.100 -0.068 0.000 1.148 59 Y CB -0.865 37.548 38.460 -0.078 0.000 0.981 59 Y HN 0.551 nan 8.280 nan 0.000 0.507 60 H N -1.957 117.025 119.070 -0.146 0.000 2.423 60 H HA -0.116 4.440 4.556 0.001 0.000 0.297 60 H C 2.118 177.247 175.328 -0.332 0.000 1.075 60 H CA 1.132 56.973 56.048 -0.345 0.000 1.342 60 H CB 0.143 29.947 29.762 0.068 0.000 1.395 60 H HN 0.249 nan 8.280 nan 0.000 0.530 61 V N 0.697 120.606 119.914 -0.008 0.000 2.326 61 V HA -0.126 3.995 4.120 0.001 0.000 0.237 61 V C 2.274 178.308 176.094 -0.101 0.000 1.044 61 V CA 1.056 63.345 62.300 -0.018 0.000 1.035 61 V CB -0.140 31.712 31.823 0.050 0.000 0.675 61 V HN 0.298 nan 8.190 nan 0.000 0.470 62 R N 0.925 121.377 120.500 -0.081 0.000 2.159 62 R HA -0.092 4.248 4.340 0.001 0.000 0.237 62 R C 1.619 177.823 176.300 -0.160 0.000 1.131 62 R CA 1.238 57.285 56.100 -0.088 0.000 0.982 62 R CB -0.764 29.511 30.300 -0.042 0.000 0.868 62 R HN 0.516 nan 8.270 nan 0.000 0.453 63 N N -0.618 117.907 118.700 -0.292 0.000 2.516 63 N HA 0.120 4.860 4.740 0.001 0.000 0.197 63 N C 1.450 176.653 175.510 -0.512 0.000 1.064 63 N CA 0.389 53.199 53.050 -0.399 0.000 0.866 63 N CB 0.317 38.484 38.487 -0.535 0.000 1.255 63 N HN 0.096 nan 8.380 nan 0.000 0.447 64 L N -0.445 120.344 121.223 -0.723 0.000 2.640 64 L HA 0.377 4.717 4.340 0.001 0.000 0.230 64 L C 0.712 177.144 176.870 -0.730 0.000 1.123 64 L CA 0.043 54.363 54.840 -0.867 0.000 0.900 64 L CB -0.023 41.114 42.059 -1.536 0.000 1.146 64 L HN 0.144 nan 8.230 nan 0.000 0.484 65 G N -0.397 108.138 108.800 -0.443 0.000 2.249 65 G HA2 -0.241 3.719 3.960 0.001 0.000 0.273 65 G HA3 -0.241 3.719 3.960 0.001 0.000 0.273 65 G C -0.203 174.702 174.900 0.008 0.000 1.036 65 G CA -0.199 44.792 45.100 -0.182 0.000 0.824 65 G HN 0.202 nan 8.290 nan 0.000 0.504 66 W N -1.270 120.005 121.300 -0.042 0.000 2.332 66 W HA 0.514 5.174 4.660 0.001 0.000 0.351 66 W C 1.846 178.362 176.519 -0.005 0.000 1.195 66 W CA -1.228 56.097 57.345 -0.032 0.000 1.334 66 W CB -0.224 29.203 29.460 -0.055 0.000 1.206 66 W HN 0.536 nan 8.180 nan 0.000 0.637 67 c N -1.259 117.481 118.600 0.234 0.000 2.430 67 c HA 0.017 4.587 4.570 0.001 0.000 0.288 67 c C 0.336 174.504 174.090 0.129 0.000 1.448 67 c CA 0.757 57.165 56.329 0.132 0.000 1.784 67 c CB -1.708 40.849 42.510 0.078 0.000 1.776 67 c HN 0.625 nan 8.230 nan 0.000 0.547 68 D N -2.322 118.192 120.400 0.189 0.000 2.890 68 D HA 0.198 4.839 4.640 0.001 0.000 0.306 68 D C -0.912 175.558 176.300 0.284 0.000 1.280 68 D CA -0.229 53.883 54.000 0.186 0.000 0.742 68 D CB 0.950 41.825 40.800 0.126 0.000 1.266 68 D HN 0.158 nan 8.370 nan 0.000 0.433 69 V N 1.352 121.451 119.914 0.309 0.000 2.814 69 V HA 0.380 4.500 4.120 0.001 0.000 0.307 69 V C 1.596 177.916 176.094 0.376 0.000 1.089 69 V CA 1.579 64.129 62.300 0.417 0.000 1.212 69 V CB 0.859 32.894 31.823 0.352 0.000 0.912 69 V HN 0.729 nan 8.190 nan 0.000 0.497 70 G N 5.309 114.402 108.800 0.489 0.000 2.422 70 G HA2 -0.136 3.825 3.960 0.001 0.000 0.218 70 G HA3 -0.136 3.825 3.960 0.001 0.000 0.218 70 G C 0.302 175.123 174.900 -0.131 0.000 1.140 70 G CA 0.477 45.547 45.100 -0.050 0.000 0.775 70 G HN 0.726 nan 8.290 nan 0.000 0.545 71 Y N 0.332 120.743 120.300 0.184 0.000 2.301 71 Y HA 0.249 4.799 4.550 0.001 0.000 0.328 71 Y C 1.573 177.400 175.900 -0.123 0.000 1.242 71 Y CA -0.775 57.324 58.100 -0.003 0.000 1.323 71 Y CB 0.563 39.039 38.460 0.027 0.000 1.266 71 Y HN -0.088 nan 8.280 nan 0.000 0.527 72 N N 0.788 119.419 118.700 -0.115 0.000 2.300 72 N HA 0.001 4.741 4.740 0.001 0.000 0.179 72 N C -0.891 174.077 175.510 -0.905 0.000 1.016 72 N CA 1.116 53.880 53.050 -0.477 0.000 0.876 72 N CB 0.196 38.401 38.487 -0.470 0.000 0.979 72 N HN 0.387 nan 8.380 nan 0.000 0.432 73 F N -0.387 119.499 119.950 -0.107 0.000 2.678 73 F HA 0.436 4.964 4.527 0.001 0.000 0.308 73 F C -0.980 174.736 175.800 -0.140 0.000 1.118 73 F CA -0.910 57.003 58.000 -0.145 0.000 0.959 73 F CB 1.170 40.009 39.000 -0.269 0.000 1.305 73 F HN -0.344 nan 8.300 nan 0.000 0.443 74 L N 3.541 124.800 121.223 0.060 0.000 2.370 74 L HA 0.655 4.996 4.340 0.001 0.000 0.266 74 L C -0.934 175.895 176.870 -0.068 0.000 1.002 74 L CA -0.562 54.215 54.840 -0.105 0.000 0.818 74 L CB 1.843 43.794 42.059 -0.180 0.000 1.325 74 L HN 0.301 nan 8.230 nan 0.000 0.418 75 I N 1.071 121.508 120.570 -0.222 0.000 2.441 75 I HA 0.626 4.796 4.170 0.001 0.000 0.295 75 I C 0.547 176.625 176.117 -0.064 0.000 0.994 75 I CA -0.330 60.837 61.300 -0.222 0.000 1.144 75 I CB 1.461 39.023 38.000 -0.729 0.000 1.314 75 I HN 0.654 nan 8.210 nan 0.000 0.445 76 G N 3.469 112.327 108.800 0.096 0.000 2.441 76 G HA2 0.425 4.385 3.960 0.001 0.000 0.334 76 G HA3 0.425 4.385 3.960 0.001 0.000 0.334 76 G C 0.241 175.218 174.900 0.128 0.000 1.161 76 G CA -0.328 44.832 45.100 0.100 0.000 0.935 76 G HN 0.696 nan 8.290 nan 0.000 0.488 77 E N -0.063 120.216 120.200 0.131 0.000 2.502 77 E HA -0.069 4.281 4.350 0.001 0.000 0.194 77 E C 0.882 177.541 176.600 0.098 0.000 1.062 77 E CA 0.404 56.877 56.400 0.121 0.000 0.867 77 E CB 0.362 30.130 29.700 0.113 0.000 0.888 77 E HN 0.649 nan 8.360 nan 0.000 0.510 78 D N -0.214 120.253 120.400 0.113 0.000 2.349 78 D HA -0.020 4.620 4.640 0.001 0.000 0.224 78 D C 1.302 177.654 176.300 0.086 0.000 1.029 78 D CA 0.692 54.754 54.000 0.103 0.000 0.879 78 D CB -0.016 40.865 40.800 0.135 0.000 0.906 78 D HN 0.152 nan 8.370 nan 0.000 0.528 79 G N 0.038 108.889 108.800 0.085 0.000 2.136 79 G HA2 -0.247 3.713 3.960 0.001 0.000 0.242 79 G HA3 -0.247 3.713 3.960 0.001 0.000 0.242 79 G C -0.063 174.852 174.900 0.025 0.000 0.989 79 G CA 0.394 45.525 45.100 0.052 0.000 0.682 79 G HN 0.416 nan 8.290 nan 0.000 0.522 80 L N -0.221 121.036 121.223 0.056 0.000 2.330 80 L HA 0.744 5.085 4.340 0.001 0.000 0.271 80 L C 0.506 177.321 176.870 -0.092 0.000 1.013 80 L CA -1.443 53.362 54.840 -0.059 0.000 0.816 80 L CB 2.031 43.999 42.059 -0.152 0.000 1.287 80 L HN -0.090 nan 8.230 nan 0.000 0.435 81 V N 1.473 121.251 119.914 -0.227 0.000 2.439 81 V HA 0.302 4.423 4.120 0.001 0.000 0.282 81 V C -0.828 175.064 176.094 -0.337 0.000 1.039 81 V CA -0.389 61.800 62.300 -0.185 0.000 0.913 81 V CB 1.217 32.917 31.823 -0.205 0.000 0.983 81 V HN 0.383 nan 8.190 nan 0.000 0.460 82 Y N 2.155 122.415 120.300 -0.067 0.000 2.360 82 Y HA 0.374 4.924 4.550 0.001 0.000 0.337 82 Y C 0.535 176.496 175.900 0.103 0.000 1.039 82 Y CA -0.526 57.529 58.100 -0.076 0.000 1.109 82 Y CB 1.351 39.591 38.460 -0.368 0.000 1.201 82 Y HN 0.618 nan 8.280 nan 0.000 0.458 83 E N 2.125 122.546 120.200 0.369 0.000 2.257 83 E HA 0.328 4.679 4.350 0.001 0.000 0.278 83 E C 0.102 176.926 176.600 0.375 0.000 1.049 83 E CA -0.043 56.585 56.400 0.379 0.000 0.876 83 E CB 0.597 30.501 29.700 0.340 0.000 1.035 83 E HN 0.933 nan 8.360 nan 0.000 0.419 84 G N 3.753 112.559 108.800 0.009 0.000 3.365 84 G HA2 0.049 4.010 3.960 0.001 0.000 0.185 84 G HA3 0.049 4.010 3.960 0.001 0.000 0.185 84 G C 0.558 175.412 174.900 -0.078 0.000 1.565 84 G CA -0.403 44.715 45.100 0.030 0.000 0.984 84 G HN 0.572 nan 8.290 nan 0.000 0.604 85 R N 0.359 120.751 120.500 -0.180 0.000 2.299 85 R HA 0.256 4.597 4.340 0.001 0.000 0.197 85 R C 1.324 177.462 176.300 -0.269 0.000 0.971 85 R CA 0.574 56.586 56.100 -0.145 0.000 1.030 85 R CB -0.293 29.957 30.300 -0.084 0.000 0.932 85 R HN 0.804 nan 8.270 nan 0.000 0.477 86 G N 0.502 108.918 108.800 -0.641 0.000 2.693 86 G HA2 -0.298 3.662 3.960 0.001 0.000 0.226 86 G HA3 -0.298 3.662 3.960 0.001 0.000 0.226 86 G C 0.112 174.706 174.900 -0.510 0.000 1.354 86 G CA -0.064 44.571 45.100 -0.775 0.000 0.873 86 G HN 0.414 nan 8.290 nan 0.000 0.562 87 W N 0.028 121.346 121.300 0.030 0.000 2.467 87 W HA 0.067 4.727 4.660 0.000 0.000 0.275 87 W C 2.489 179.043 176.519 0.058 0.000 1.239 87 W CA 0.740 58.157 57.345 0.120 0.000 1.266 87 W CB -0.061 29.500 29.460 0.168 0.000 1.112 87 W HN 0.465 nan 8.180 nan 0.000 0.576 88 N N -0.187 118.660 118.700 0.245 0.000 2.405 88 N HA 0.053 4.794 4.740 0.001 0.000 0.175 88 N C 0.382 175.946 175.510 0.090 0.000 1.051 88 N CA 0.722 53.865 53.050 0.155 0.000 0.899 88 N CB 0.377 38.941 38.487 0.129 0.000 1.000 88 N HN -0.006 nan 8.380 nan 0.000 0.451 89 I N 1.619 122.220 120.570 0.051 0.000 2.359 89 I HA 0.173 4.344 4.170 0.001 0.000 0.294 89 I C 0.708 176.838 176.117 0.022 0.000 0.987 89 I CA -0.716 60.599 61.300 0.025 0.000 1.225 89 I CB 1.702 39.703 38.000 0.002 0.000 1.366 89 I HN -0.138 nan 8.210 nan 0.000 0.466 90 K N 3.743 124.157 120.400 0.024 0.000 2.448 90 K HA 0.299 4.619 4.320 0.001 0.000 0.278 90 K C 0.305 176.906 176.600 0.001 0.000 1.009 90 K CA 0.008 56.311 56.287 0.027 0.000 0.995 90 K CB 0.807 33.307 32.500 0.000 0.000 0.917 90 K HN 0.887 nan 8.250 nan 0.000 0.481 91 G N 1.299 110.130 108.800 0.053 0.000 2.613 91 G HA2 0.630 4.590 3.960 0.001 0.000 0.303 91 G HA3 0.630 4.590 3.960 0.001 0.000 0.303 91 G C -1.349 173.483 174.900 -0.114 0.000 1.312 91 G CA -0.713 44.415 45.100 0.046 0.000 1.036 91 G HN 0.694 nan 8.290 nan 0.000 0.513 92 A N -0.535 122.125 122.820 -0.267 0.000 2.545 92 A HA 0.652 4.973 4.320 0.001 0.000 0.300 92 A C -0.213 177.047 177.584 -0.540 0.000 1.252 92 A CA -0.345 51.302 52.037 -0.650 0.000 0.753 92 A CB 0.138 18.366 19.000 -1.286 0.000 1.144 92 A HN 1.105 nan 8.150 nan 0.000 0.457 93 H N -1.119 117.747 119.070 -0.341 0.000 3.935 93 H HA 0.559 5.115 4.556 0.001 0.000 0.264 93 H C 0.434 175.677 175.328 -0.141 0.000 1.148 93 H CA 0.611 56.518 56.048 -0.235 0.000 1.177 93 H CB 0.627 30.314 29.762 -0.126 0.000 1.511 93 H HN 0.671 nan 8.280 nan 0.000 0.745 94 A N 0.826 123.414 122.820 -0.387 0.000 2.538 94 A HA 0.683 5.004 4.320 0.001 0.000 0.276 94 A C 0.976 178.564 177.584 0.006 0.000 0.908 94 A CA 0.208 52.170 52.037 -0.127 0.000 1.042 94 A CB -0.220 18.676 19.000 -0.173 0.000 1.218 94 A HN 1.098 nan 8.150 nan 0.000 0.517 95 G N 0.453 109.220 108.800 -0.054 0.000 2.712 95 G HA2 -0.063 3.897 3.960 0.001 0.000 0.683 95 G HA3 -0.063 3.897 3.960 0.001 0.000 0.683 95 G C -1.630 173.238 174.900 -0.054 0.000 1.320 95 G CA -0.150 44.945 45.100 -0.008 0.000 0.847 95 G HN 0.204 nan 8.290 nan 0.000 0.553 96 P HA 0.025 nan 4.420 nan 0.000 0.229 96 P C 1.506 178.756 177.300 -0.083 0.000 1.160 96 P CA 1.895 64.951 63.100 -0.073 0.000 0.777 96 P CB 0.113 31.778 31.700 -0.059 0.000 0.814 97 T N -1.540 112.969 114.554 -0.074 0.000 2.852 97 T HA -0.045 4.306 4.350 0.001 0.000 0.256 97 T C 1.274 175.777 174.700 -0.328 0.000 1.038 97 T CA 1.132 63.099 62.100 -0.220 0.000 1.141 97 T CB -0.690 68.006 68.868 -0.286 0.000 0.869 97 T HN 0.174 nan 8.240 nan 0.000 0.439 98 W N 1.804 123.034 121.300 -0.116 0.000 2.863 98 W HA 0.236 4.896 4.660 0.000 0.000 0.258 98 W C 2.134 178.568 176.519 -0.143 0.000 1.298 98 W CA -0.497 56.771 57.345 -0.129 0.000 1.451 98 W CB -0.240 29.150 29.460 -0.117 0.000 1.107 98 W HN 0.150 nan 8.180 nan 0.000 0.641 99 N N 0.835 119.515 118.700 -0.032 0.000 2.142 99 N HA -0.094 4.647 4.740 0.001 0.000 0.186 99 N C -0.855 174.647 175.510 -0.014 0.000 1.023 99 N CA 1.360 54.326 53.050 -0.141 0.000 0.852 99 N CB -1.791 36.543 38.487 -0.256 0.000 0.998 99 N HN 0.100 nan 8.380 nan 0.000 0.424 100 P HA -0.015 nan 4.420 nan 0.000 0.234 100 P C 0.749 178.077 177.300 0.048 0.000 1.167 100 P CA 0.996 64.094 63.100 -0.003 0.000 0.763 100 P CB -0.100 31.575 31.700 -0.042 0.000 0.835 101 I N -3.794 116.830 120.570 0.090 0.000 3.597 101 I HA 0.366 4.537 4.170 0.001 0.000 0.323 101 I C -0.210 176.116 176.117 0.348 0.000 1.535 101 I CA -0.670 60.737 61.300 0.178 0.000 1.028 101 I CB 0.432 38.503 38.000 0.119 0.000 1.354 101 I HN -0.180 nan 8.210 nan 0.000 0.544 102 S N 0.588 116.492 115.700 0.341 0.000 2.625 102 S HA 0.712 5.183 4.470 0.001 0.000 0.271 102 S C -1.110 173.715 174.600 0.376 0.000 1.161 102 S CA -0.770 57.691 58.200 0.434 0.000 0.820 102 S CB 2.594 66.112 63.200 0.529 0.000 1.137 102 S HN 0.103 nan 8.310 nan 0.000 0.470 103 I N 1.551 122.320 120.570 0.332 0.000 2.378 103 I HA 0.542 4.712 4.170 0.001 0.000 0.291 103 I C 0.628 176.782 176.117 0.062 0.000 0.992 103 I CA -0.253 61.176 61.300 0.216 0.000 1.154 103 I CB 1.052 39.224 38.000 0.287 0.000 1.315 103 I HN 1.013 nan 8.210 nan 0.000 0.448 104 G N 7.573 116.175 108.800 -0.330 0.000 2.422 104 G HA2 0.683 4.643 3.960 0.001 0.000 0.317 104 G HA3 0.683 4.643 3.960 0.001 0.000 0.317 104 G C -0.534 174.258 174.900 -0.179 0.000 1.210 104 G CA -0.426 44.323 45.100 -0.584 0.000 0.930 104 G HN 0.607 nan 8.290 nan 0.000 0.468 105 I N 0.010 120.560 120.570 -0.032 0.000 2.433 105 I HA 0.780 4.950 4.170 0.001 0.000 0.292 105 I C -0.578 175.479 176.117 -0.101 0.000 1.001 105 I CA -0.805 60.480 61.300 -0.025 0.000 1.119 105 I CB 2.468 40.465 38.000 -0.004 0.000 1.289 105 I HN 0.324 nan 8.210 nan 0.000 0.438 106 S N 5.534 121.052 115.700 -0.303 0.000 2.473 106 S HA 0.638 5.109 4.470 0.001 0.000 0.307 106 S C -0.874 173.594 174.600 -0.221 0.000 1.094 106 S CA -0.480 57.493 58.200 -0.378 0.000 1.070 106 S CB 0.759 63.184 63.200 -1.292 0.000 1.019 106 S HN 0.484 nan 8.310 nan 0.000 0.480 107 F N 3.963 123.895 119.950 -0.031 0.000 2.410 107 F HA 0.376 4.903 4.527 0.001 0.000 0.348 107 F C 0.928 176.827 175.800 0.164 0.000 1.106 107 F CA -0.453 57.588 58.000 0.068 0.000 1.163 107 F CB 0.969 39.989 39.000 0.034 0.000 1.129 107 F HN 0.336 nan 8.300 nan 0.000 0.516 108 M N 4.238 123.975 119.600 0.230 0.000 2.264 108 M HA 0.441 4.922 4.480 0.001 0.000 0.340 108 M C 0.408 176.827 176.300 0.198 0.000 1.420 108 M CA 0.109 55.477 55.300 0.115 0.000 1.254 108 M CB -0.242 32.329 32.600 -0.048 0.000 1.575 108 M HN 0.845 nan 8.290 nan 0.000 0.452 109 G N 2.240 111.058 108.800 0.031 0.000 2.369 109 G HA2 -0.058 3.903 3.960 0.001 0.000 0.293 109 G HA3 -0.058 3.903 3.960 0.001 0.000 0.293 109 G C -1.983 172.531 174.900 -0.643 0.000 1.301 109 G CA -0.944 44.005 45.100 -0.251 0.000 0.913 109 G HN 0.555 nan 8.290 nan 0.000 0.540 110 N N -0.098 118.169 118.700 -0.721 0.000 2.511 110 N HA 0.443 5.183 4.740 0.001 0.000 0.249 110 N C -0.805 174.363 175.510 -0.571 0.000 0.971 110 N CA -0.548 52.167 53.050 -0.558 0.000 0.938 110 N CB 0.735 39.042 38.487 -0.299 0.000 1.131 110 N HN 0.424 nan 8.380 nan 0.000 0.505 111 Y N 3.031 123.527 120.300 0.327 0.000 2.801 111 Y HA 0.220 4.770 4.550 0.001 0.000 0.340 111 Y C 1.589 177.524 175.900 0.059 0.000 1.088 111 Y CA -0.368 57.804 58.100 0.120 0.000 1.444 111 Y CB 0.170 38.642 38.460 0.020 0.000 1.251 111 Y HN 0.440 nan 8.280 nan 0.000 0.522 112 M N -0.006 119.656 119.600 0.103 0.000 2.236 112 M HA -0.059 4.421 4.480 0.001 0.000 0.266 112 M C 0.732 177.055 176.300 0.039 0.000 1.070 112 M CA 1.437 56.773 55.300 0.060 0.000 1.137 112 M CB -0.248 32.380 32.600 0.046 0.000 1.378 112 M HN 0.377 nan 8.290 nan 0.000 0.426 113 N N -0.122 118.597 118.700 0.033 0.000 2.241 113 N HA 0.197 4.937 4.740 0.001 0.000 0.238 113 N C -0.404 175.127 175.510 0.035 0.000 1.244 113 N CA 0.033 53.098 53.050 0.024 0.000 0.880 113 N CB 1.670 40.163 38.487 0.010 0.000 1.179 113 N HN 0.262 nan 8.380 nan 0.000 0.513 114 R N 0.319 120.863 120.500 0.074 0.000 2.836 114 R HA 0.578 4.919 4.340 0.001 0.000 0.269 114 R C -0.721 175.684 176.300 0.175 0.000 1.010 114 R CA -0.881 55.282 56.100 0.104 0.000 0.930 114 R CB 2.482 32.843 30.300 0.102 0.000 1.218 114 R HN -0.117 nan 8.270 nan 0.000 0.473 115 V N -1.056 118.915 119.914 0.095 0.000 2.715 115 V HA 0.657 4.777 4.120 0.001 0.000 0.310 115 V C -2.652 173.395 176.094 -0.078 0.000 1.054 115 V CA -2.682 59.607 62.300 -0.019 0.000 0.928 115 V CB 1.698 33.488 31.823 -0.056 0.000 1.007 115 V HN 0.564 nan 8.190 nan 0.000 0.437 116 P HA 0.382 nan 4.420 nan 0.000 0.275 116 P C -2.624 174.614 177.300 -0.104 0.000 1.228 116 P CA -1.312 61.609 63.100 -0.298 0.000 0.786 116 P CB 0.026 31.369 31.700 -0.595 0.000 0.927 117 P HA 0.049 nan 4.420 nan 0.000 0.270 117 P C -2.071 175.242 177.300 0.022 0.000 1.223 117 P CA -1.152 61.949 63.100 0.002 0.000 0.785 117 P CB -0.245 31.465 31.700 0.017 0.000 0.923 118 P HA -0.183 nan 4.420 nan 0.000 0.216 118 P C 1.633 178.958 177.300 0.043 0.000 1.150 118 P CA 1.923 65.042 63.100 0.031 0.000 0.843 118 P CB -0.243 31.466 31.700 0.017 0.000 0.787 119 R N -0.535 119.988 120.500 0.038 0.000 2.152 119 R HA -0.010 4.331 4.340 0.001 0.000 0.232 119 R C 2.073 178.409 176.300 0.060 0.000 1.117 119 R CA 1.541 57.663 56.100 0.037 0.000 0.981 119 R CB -1.394 28.924 30.300 0.031 0.000 0.870 119 R HN 0.072 nan 8.270 nan 0.000 0.451 120 A N 2.107 124.989 122.820 0.103 0.000 1.872 120 A HA 0.020 4.340 4.320 0.001 0.000 0.214 120 A C 2.306 180.051 177.584 0.267 0.000 1.187 120 A CA 0.889 53.031 52.037 0.174 0.000 0.614 120 A CB -0.475 18.678 19.000 0.256 0.000 0.826 120 A HN 0.247 nan 8.150 nan 0.000 0.442 121 L N -0.871 120.525 121.223 0.289 0.000 2.042 121 L HA -0.224 4.116 4.340 0.001 0.000 0.210 121 L C 2.886 179.835 176.870 0.132 0.000 1.076 121 L CA 1.550 56.595 54.840 0.342 0.000 0.749 121 L CB -0.513 41.696 42.059 0.250 0.000 0.893 121 L HN 0.358 nan 8.230 nan 0.000 0.432 122 R N -0.216 120.312 120.500 0.046 0.000 2.073 122 R HA -0.137 4.203 4.340 0.001 0.000 0.234 122 R C 2.448 178.716 176.300 -0.055 0.000 1.134 122 R CA 1.380 57.459 56.100 -0.035 0.000 0.952 122 R CB -0.474 29.811 30.300 -0.025 0.000 0.850 122 R HN 0.373 nan 8.270 nan 0.000 0.433 123 A N 1.142 123.944 122.820 -0.031 0.000 1.902 123 A HA -0.121 4.200 4.320 0.001 0.000 0.217 123 A C 2.353 179.872 177.584 -0.108 0.000 1.181 123 A CA 1.714 53.708 52.037 -0.072 0.000 0.623 123 A CB -0.587 18.372 19.000 -0.068 0.000 0.818 123 A HN 0.412 nan 8.150 nan 0.000 0.443 124 A N -0.707 122.068 122.820 -0.075 0.000 1.877 124 A HA -0.213 4.107 4.320 0.001 0.000 0.216 124 A C 2.137 179.668 177.584 -0.089 0.000 1.186 124 A CA 1.647 53.643 52.037 -0.069 0.000 0.620 124 A CB -0.573 18.509 19.000 0.136 0.000 0.822 124 A HN 0.650 nan 8.150 nan 0.000 0.443 125 Q N -0.694 118.991 119.800 -0.191 0.000 2.119 125 Q HA -0.147 4.193 4.340 0.001 0.000 0.201 125 Q C 1.841 177.725 176.000 -0.193 0.000 0.972 125 Q CA 1.324 56.932 55.803 -0.324 0.000 0.847 125 Q CB -0.221 28.195 28.738 -0.536 0.000 0.903 125 Q HN 0.635 nan 8.270 nan 0.000 0.433 126 N N 0.999 119.609 118.700 -0.149 0.000 2.084 126 N HA -0.151 4.589 4.740 0.001 0.000 0.190 126 N C 1.638 177.083 175.510 -0.108 0.000 1.030 126 N CA 0.699 53.680 53.050 -0.115 0.000 0.849 126 N CB -0.403 38.027 38.487 -0.096 0.000 1.012 126 N HN 0.105 nan 8.380 nan 0.000 0.423 127 L N 1.069 122.215 121.223 -0.129 0.000 2.021 127 L HA -0.163 4.178 4.340 0.001 0.000 0.215 127 L C 1.833 178.680 176.870 -0.039 0.000 1.074 127 L CA 1.599 56.355 54.840 -0.139 0.000 0.760 127 L CB -0.719 41.167 42.059 -0.288 0.000 0.889 127 L HN 0.201 nan 8.230 nan 0.000 0.433 128 L N -0.727 120.442 121.223 -0.089 0.000 2.012 128 L HA -0.217 4.124 4.340 0.001 0.000 0.210 128 L C 2.724 179.461 176.870 -0.222 0.000 1.073 128 L CA 1.323 56.061 54.840 -0.171 0.000 0.748 128 L CB -1.103 40.819 42.059 -0.228 0.000 0.891 128 L HN 0.438 nan 8.230 nan 0.000 0.431 129 A N -0.880 121.858 122.820 -0.137 0.000 1.940 129 A HA -0.246 4.075 4.320 0.001 0.000 0.219 129 A C 2.394 179.902 177.584 -0.126 0.000 1.176 129 A CA 1.989 53.966 52.037 -0.100 0.000 0.631 129 A CB -1.126 17.829 19.000 -0.075 0.000 0.814 129 A HN 0.557 nan 8.150 nan 0.000 0.446 130 c N -1.280 117.247 118.600 -0.122 0.000 2.457 130 c HA 0.076 4.646 4.570 0.001 0.000 0.278 130 c C 3.007 176.901 174.090 -0.326 0.000 1.309 130 c CA 0.430 56.678 56.329 -0.136 0.000 1.735 130 c CB -1.528 40.961 42.510 -0.034 0.000 1.992 130 c HN 0.710 nan 8.230 nan 0.000 0.493 131 G N 0.495 109.004 108.800 -0.486 0.000 2.440 131 G HA2 -0.181 3.780 3.960 0.001 0.000 0.218 131 G HA3 -0.181 3.780 3.960 0.001 0.000 0.218 131 G C 1.659 176.171 174.900 -0.647 0.000 1.154 131 G CA 1.465 45.869 45.100 -1.159 0.000 0.767 131 G HN 0.392 nan 8.290 nan 0.000 0.552 132 V N 1.671 121.361 119.914 -0.373 0.000 2.261 132 V HA -0.145 3.975 4.120 0.001 0.000 0.246 132 V C 3.361 179.348 176.094 -0.179 0.000 1.047 132 V CA 2.085 64.269 62.300 -0.193 0.000 1.015 132 V CB -1.125 30.670 31.823 -0.046 0.000 0.642 132 V HN 0.490 nan 8.190 nan 0.000 0.446 133 A N -0.127 122.591 122.820 -0.169 0.000 1.903 133 A HA -0.250 4.071 4.320 0.001 0.000 0.219 133 A C 2.193 179.684 177.584 -0.156 0.000 1.191 133 A CA 2.311 54.269 52.037 -0.132 0.000 0.638 133 A CB -0.719 18.214 19.000 -0.112 0.000 0.823 133 A HN 0.526 nan 8.150 nan 0.000 0.451 134 L N -1.851 119.226 121.223 -0.243 0.000 2.291 134 L HA 0.101 4.442 4.340 0.001 0.000 0.214 134 L C 1.902 178.644 176.870 -0.214 0.000 1.120 134 L CA 0.774 55.471 54.840 -0.239 0.000 0.799 134 L CB -0.236 41.607 42.059 -0.360 0.000 0.925 134 L HN 0.674 nan 8.230 nan 0.000 0.446 135 G N -1.353 107.309 108.800 -0.230 0.000 2.176 135 G HA2 -0.301 3.659 3.960 0.001 0.000 0.232 135 G HA3 -0.301 3.659 3.960 0.001 0.000 0.232 135 G C 1.011 175.805 174.900 -0.177 0.000 0.986 135 G CA 0.409 45.415 45.100 -0.156 0.000 0.643 135 G HN 0.387 nan 8.290 nan 0.000 0.522 136 A N -0.607 122.017 122.820 -0.328 0.000 1.930 136 A HA 0.552 4.872 4.320 0.001 0.000 0.217 136 A C 1.266 178.745 177.584 -0.174 0.000 1.175 136 A CA 1.364 53.221 52.037 -0.299 0.000 0.627 136 A CB -0.016 18.541 19.000 -0.739 0.000 0.815 136 A HN 0.762 nan 8.150 nan 0.000 0.443 137 L N -0.640 120.435 121.223 -0.248 0.000 2.330 137 L HA 0.412 4.752 4.340 0.001 0.000 0.271 137 L C 0.159 177.013 176.870 -0.028 0.000 1.013 137 L CA -1.052 53.721 54.840 -0.112 0.000 0.816 137 L CB 1.505 43.424 42.059 -0.233 0.000 1.287 137 L HN 0.203 nan 8.230 nan 0.000 0.435 138 R N 0.114 120.651 120.500 0.063 0.000 2.641 138 R HA 0.050 4.390 4.340 0.001 0.000 0.269 138 R C 1.227 177.625 176.300 0.164 0.000 1.074 138 R CA 0.247 56.396 56.100 0.082 0.000 1.133 138 R CB 0.790 31.133 30.300 0.072 0.000 1.029 138 R HN 0.820 nan 8.270 nan 0.000 0.488 139 S N 0.899 116.667 115.700 0.113 0.000 2.447 139 S HA -0.123 4.347 4.470 0.001 0.000 0.233 139 S C 0.926 175.637 174.600 0.185 0.000 1.006 139 S CA 0.975 59.263 58.200 0.147 0.000 0.957 139 S CB -0.113 63.131 63.200 0.073 0.000 0.773 139 S HN 0.766 nan 8.310 nan 0.000 0.507 140 N N 1.179 119.948 118.700 0.114 0.000 2.546 140 N HA 0.103 4.844 4.740 0.001 0.000 0.286 140 N C -0.124 175.419 175.510 0.054 0.000 1.259 140 N CA -0.912 52.155 53.050 0.029 0.000 0.939 140 N CB -1.111 37.359 38.487 -0.029 0.000 1.243 140 N HN 0.674 nan 8.380 nan 0.000 0.511 141 Y N -0.070 120.332 120.300 0.170 0.000 2.546 141 Y HA 0.324 4.874 4.550 0.001 0.000 0.351 141 Y C -0.157 175.857 175.900 0.190 0.000 1.266 141 Y CA -0.640 57.526 58.100 0.111 0.000 1.487 141 Y CB 0.411 38.918 38.460 0.078 0.000 1.365 141 Y HN 0.054 nan 8.280 nan 0.000 0.642 142 E N 1.385 121.734 120.200 0.249 0.000 2.224 142 E HA 0.507 4.857 4.350 0.001 0.000 0.265 142 E C -1.504 175.324 176.600 0.380 0.000 0.878 142 E CA -1.046 55.477 56.400 0.205 0.000 0.759 142 E CB 2.268 32.025 29.700 0.094 0.000 1.164 142 E HN 0.566 nan 8.360 nan 0.000 0.414 143 V N 3.673 123.811 119.914 0.373 0.000 2.439 143 V HA 0.361 4.481 4.120 0.001 0.000 0.282 143 V C -0.015 176.226 176.094 0.245 0.000 1.039 143 V CA -0.455 62.095 62.300 0.417 0.000 0.913 143 V CB 1.043 33.210 31.823 0.573 0.000 0.983 143 V HN 0.561 nan 8.190 nan 0.000 0.460 144 K N 2.455 122.987 120.400 0.221 0.000 2.426 144 K HA 0.624 4.945 4.320 0.001 0.000 0.251 144 K C 0.143 176.874 176.600 0.219 0.000 0.941 144 K CA -0.644 55.710 56.287 0.112 0.000 0.808 144 K CB 2.598 35.051 32.500 -0.078 0.000 1.265 144 K HN 0.846 nan 8.250 nan 0.000 0.432 145 G N -0.190 108.820 108.800 0.351 0.000 2.539 145 G HA2 0.011 3.971 3.960 0.001 0.000 0.258 145 G HA3 0.011 3.971 3.960 0.001 0.000 0.258 145 G C 0.457 175.485 174.900 0.213 0.000 1.202 145 G CA -0.074 45.242 45.100 0.361 0.000 0.851 145 G HN 0.882 nan 8.290 nan 0.000 0.556 146 H N 0.468 119.578 119.070 0.067 0.000 2.387 146 H HA -0.130 4.426 4.556 0.001 0.000 0.299 146 H C 2.635 177.925 175.328 -0.064 0.000 1.090 146 H CA 1.383 57.439 56.048 0.013 0.000 1.332 146 H CB 0.282 30.085 29.762 0.069 0.000 1.386 146 H HN 0.589 nan 8.280 nan 0.000 0.516 147 R N 0.190 120.681 120.500 -0.016 0.000 2.189 147 R HA -0.078 4.262 4.340 0.001 0.000 0.223 147 R C 0.884 177.119 176.300 -0.109 0.000 1.092 147 R CA 1.492 57.492 56.100 -0.166 0.000 0.989 147 R CB -0.020 30.065 30.300 -0.358 0.000 0.876 147 R HN 0.318 nan 8.270 nan 0.000 0.457 148 D N 1.064 121.441 120.400 -0.038 0.000 2.312 148 D HA -0.066 4.575 4.640 0.001 0.000 0.211 148 D C 1.607 177.825 176.300 -0.137 0.000 0.964 148 D CA 1.274 55.254 54.000 -0.034 0.000 0.877 148 D CB 0.590 41.404 40.800 0.024 0.000 0.924 148 D HN 0.363 nan 8.370 nan 0.000 0.515 149 V N -3.640 116.149 119.914 -0.207 0.000 3.398 149 V HA 0.344 4.464 4.120 0.001 0.000 0.298 149 V C -0.022 176.028 176.094 -0.074 0.000 1.496 149 V CA -0.271 61.825 62.300 -0.340 0.000 1.044 149 V CB 0.406 31.552 31.823 -1.128 0.000 0.880 149 V HN -0.148 nan 8.190 nan 0.000 0.443 150 Q N 1.001 120.793 119.800 -0.014 0.000 2.352 150 Q HA 0.407 4.748 4.340 0.001 0.000 0.270 150 Q C -3.167 172.788 176.000 -0.075 0.000 1.006 150 Q CA -1.486 54.322 55.803 0.007 0.000 0.880 150 Q CB 3.257 32.041 28.738 0.075 0.000 1.392 150 Q HN 0.153 nan 8.270 nan 0.000 0.401 151 P HA 0.176 nan 4.420 nan 0.000 0.276 151 P C -0.670 176.557 177.300 -0.122 0.000 1.253 151 P CA 0.296 63.348 63.100 -0.080 0.000 0.766 151 P CB 0.937 32.612 31.700 -0.042 0.000 0.845 152 T N 1.713 116.170 114.554 -0.161 0.000 2.800 152 T HA 0.150 4.500 4.350 0.001 0.000 0.327 152 T C 0.431 175.017 174.700 -0.190 0.000 1.838 152 T CA -0.588 61.407 62.100 -0.174 0.000 1.024 152 T CB -0.122 68.580 68.868 -0.276 0.000 1.755 152 T HN 0.036 nan 8.240 nan 0.000 0.507 153 L N 1.488 122.627 121.223 -0.140 0.000 2.240 153 L HA 0.267 4.607 4.340 0.001 0.000 0.211 153 L C 1.783 178.514 176.870 -0.232 0.000 1.106 153 L CA 0.357 55.104 54.840 -0.155 0.000 0.793 153 L CB -0.370 41.651 42.059 -0.063 0.000 0.927 153 L HN 0.622 nan 8.230 nan 0.000 0.446 154 S N 1.739 117.321 115.700 -0.196 0.000 2.573 154 S HA -0.002 4.468 4.470 0.001 0.000 0.297 154 S C -1.561 172.920 174.600 -0.198 0.000 1.280 154 S CA -0.839 57.207 58.200 -0.256 0.000 1.061 154 S CB 0.433 63.660 63.200 0.046 0.000 0.812 154 S HN 0.081 nan 8.310 nan 0.000 0.500 155 P HA 0.264 nan 4.420 nan 0.000 0.249 155 P C 0.257 177.161 177.300 -0.660 0.000 1.583 155 P CA 0.199 63.055 63.100 -0.407 0.000 0.988 155 P CB -0.719 30.947 31.700 -0.057 0.000 1.530 156 G N 1.088 109.560 108.800 -0.546 0.000 2.907 156 G HA2 -0.158 3.802 3.960 0.001 0.000 0.686 156 G HA3 -0.158 3.802 3.960 0.001 0.000 0.686 156 G C 0.088 174.949 174.900 -0.064 0.000 1.115 156 G CA -0.547 44.425 45.100 -0.213 0.000 0.760 156 G HN -0.021 nan 8.290 nan 0.000 0.620 157 D N 0.905 121.289 120.400 -0.027 0.000 2.116 157 D HA -0.133 4.508 4.640 0.001 0.000 0.193 157 D C 2.560 178.874 176.300 0.023 0.000 0.998 157 D CA 1.410 55.415 54.000 0.008 0.000 0.836 157 D CB 0.065 40.865 40.800 0.001 0.000 0.951 157 D HN 0.368 nan 8.370 nan 0.000 0.449 158 R N 0.256 120.764 120.500 0.014 0.000 2.070 158 R HA -0.064 4.276 4.340 0.001 0.000 0.233 158 R C 2.327 178.575 176.300 -0.087 0.000 1.137 158 R CA 0.416 56.506 56.100 -0.016 0.000 0.945 158 R CB -1.315 28.994 30.300 0.015 0.000 0.845 158 R HN 0.267 nan 8.270 nan 0.000 0.430 159 L N -0.065 121.097 121.223 -0.102 0.000 2.093 159 L HA -0.131 4.210 4.340 0.001 0.000 0.208 159 L C 2.116 178.813 176.870 -0.289 0.000 1.085 159 L CA 1.606 56.275 54.840 -0.285 0.000 0.755 159 L CB -0.767 41.063 42.059 -0.383 0.000 0.904 159 L HN 0.171 nan 8.230 nan 0.000 0.435 160 Y N 0.786 120.918 120.300 -0.280 0.000 2.165 160 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 160 Y C 2.375 178.079 175.900 -0.328 0.000 1.155 160 Y CA 2.175 60.104 58.100 -0.285 0.000 1.164 160 Y CB -0.206 38.139 38.460 -0.192 0.000 0.978 160 Y HN 0.401 nan 8.280 nan 0.000 0.513 161 E N -0.017 120.032 120.200 -0.251 0.000 2.085 161 E HA -0.221 4.129 4.350 0.001 0.000 0.194 161 E C 2.243 178.608 176.600 -0.392 0.000 0.994 161 E CA 1.752 57.972 56.400 -0.299 0.000 0.801 161 E CB -0.273 29.344 29.700 -0.139 0.000 0.743 161 E HN 0.527 nan 8.360 nan 0.000 0.453 162 I N 1.225 121.571 120.570 -0.373 0.000 2.202 162 I HA -0.247 3.923 4.170 0.001 0.000 0.242 162 I C 2.564 178.287 176.117 -0.656 0.000 1.091 162 I CA 0.979 62.059 61.300 -0.367 0.000 1.368 162 I CB -0.365 37.464 38.000 -0.284 0.000 1.058 162 I HN 0.201 nan 8.210 nan 0.000 0.410 163 I N -1.163 118.803 120.570 -1.006 0.000 2.454 163 I HA -0.271 3.900 4.170 0.001 0.000 0.254 163 I C 2.248 177.683 176.117 -1.138 0.000 1.156 163 I CA 1.386 61.780 61.300 -1.510 0.000 1.433 163 I CB -0.639 36.640 38.000 -1.201 0.000 1.082 163 I HN 0.284 nan 8.210 nan 0.000 0.432 164 Q N 1.289 120.406 119.800 -1.139 0.000 2.170 164 Q HA -0.167 4.173 4.340 0.001 0.000 0.203 164 Q C 2.065 177.767 176.000 -0.497 0.000 0.976 164 Q CA 2.177 57.250 55.803 -1.218 0.000 0.858 164 Q CB -0.298 27.905 28.738 -0.891 0.000 0.907 164 Q HN 0.797 nan 8.270 nan 0.000 0.433 165 T N -2.479 111.906 114.554 -0.281 0.000 3.252 165 T HA -0.008 4.342 4.350 0.001 0.000 0.250 165 T C -0.139 174.703 174.700 0.237 0.000 1.123 165 T CA -0.451 61.644 62.100 -0.008 0.000 1.006 165 T CB -0.105 68.775 68.868 0.020 0.000 0.992 165 T HN 0.073 nan 8.240 nan 0.000 0.547 166 W N 1.634 122.902 121.300 -0.053 0.000 2.313 166 W HA 0.551 5.211 4.660 0.000 0.000 0.328 166 W C 1.479 178.057 176.519 0.098 0.000 1.197 166 W CA -1.815 55.557 57.345 0.045 0.000 1.235 166 W CB 0.817 30.331 29.460 0.090 0.000 1.158 166 W HN 0.090 nan 8.180 nan 0.000 0.578 167 S N 1.194 117.064 115.700 0.283 0.000 2.374 167 S HA -0.255 4.215 4.470 0.001 0.000 0.227 167 S C 0.949 175.612 174.600 0.105 0.000 1.037 167 S CA 1.609 59.909 58.200 0.166 0.000 1.024 167 S CB -0.393 62.898 63.200 0.151 0.000 0.861 167 S HN 0.480 nan 8.310 nan 0.000 0.456 168 H N -0.911 118.195 119.070 0.060 0.000 2.567 168 H HA 0.322 4.879 4.556 0.001 0.000 0.294 168 H C -0.477 174.917 175.328 0.110 0.000 1.050 168 H CA -0.517 55.496 56.048 -0.059 0.000 1.168 168 H CB -0.377 29.122 29.762 -0.439 0.000 1.422 168 H HN 0.389 nan 8.280 nan 0.000 0.562 169 Y N 1.804 122.197 120.300 0.155 0.000 2.365 169 Y HA 0.371 4.921 4.550 0.000 0.000 0.340 169 Y C -0.413 175.522 175.900 0.058 0.000 1.016 169 Y CA -0.868 57.300 58.100 0.114 0.000 1.196 169 Y CB 0.380 38.880 38.460 0.067 0.000 1.167 169 Y HN -0.052 nan 8.280 nan 0.000 0.509 170 R N 4.877 125.031 120.500 -0.577 0.000 2.513 170 R HA 0.565 4.905 4.340 0.001 0.000 0.301 170 R C -0.315 175.553 176.300 -0.720 0.000 0.968 170 R CA -0.762 55.092 56.100 -0.409 0.000 0.872 170 R CB 1.471 31.692 30.300 -0.133 0.000 1.177 170 R HN 0.853 nan 8.270 nan 0.000 0.444 171 A N 0.000 122.522 122.820 -0.496 0.000 2.254 171 A HA 0.000 4.320 4.320 0.001 0.000 0.244 171 A CA 0.000 51.877 52.037 -0.267 0.000 0.836 171 A CB 0.000 19.033 19.000 0.054 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486