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 2fzc_1_B DATA FIRST_RESID 2 DATA SEQUENCE THDNKLQVEA IKRGTVIDHI PAQIGFKLLS LFKLTETDQR ITIGLNLPSG DATA SEQUENCE EMGRKDLIKI ENTFLSEDQV DQLALYAPQA TVNRIDNYEV VGKSRPSLPE DATA SEQUENCE RIDNVLVCPN SNCISHAEPV SSSFAVRKRA NDIALKCKYC EKEFSHNVVL DATA SEQUENCE AN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.728 174.700 0.046 0.000 1.109 2 T CA 0.000 62.123 62.100 0.038 0.000 1.349 2 T CB 0.000 68.894 68.868 0.043 0.000 0.612 3 H N 1.243 120.310 119.070 -0.005 0.000 3.412 3 H HA 0.228 4.783 4.556 -0.000 0.000 0.240 3 H C -0.941 174.390 175.328 0.005 0.000 1.213 3 H CA 0.576 56.623 56.048 -0.001 0.000 1.497 3 H CB -0.221 29.539 29.762 -0.003 0.000 1.619 3 H HN 0.590 nan 8.280 nan 0.000 0.508 4 D N 3.636 123.852 120.400 -0.307 0.000 2.233 4 D HA 0.130 4.770 4.640 -0.000 0.000 0.240 4 D C 0.221 176.311 176.300 -0.350 0.000 1.074 4 D CA -0.379 53.473 54.000 -0.247 0.000 0.838 4 D CB 1.075 41.808 40.800 -0.112 0.000 1.124 4 D HN 0.555 nan 8.370 nan 0.000 0.475 5 N N 1.808 120.345 118.700 -0.271 0.000 2.979 5 N HA 0.278 5.017 4.740 -0.000 0.000 0.247 5 N C 0.067 175.528 175.510 -0.081 0.000 1.012 5 N CA -0.079 52.861 53.050 -0.184 0.000 1.061 5 N CB 0.630 39.027 38.487 -0.149 0.000 1.677 5 N HN 0.196 nan 8.380 nan 0.000 0.558 6 K N -1.105 119.262 120.400 -0.054 0.000 2.664 6 K HA 0.179 4.499 4.320 -0.000 0.000 0.151 6 K C -1.270 175.321 176.600 -0.015 0.000 1.259 6 K CA 0.141 56.411 56.287 -0.028 0.000 1.140 6 K CB 0.502 32.992 32.500 -0.016 0.000 1.054 6 K HN -0.055 nan 8.250 nan 0.000 0.463 7 L N -0.049 121.166 121.223 -0.014 0.000 3.405 7 L HA 0.305 4.645 4.340 -0.000 0.000 0.222 7 L C -0.968 175.902 176.870 0.001 0.000 1.828 7 L CA 0.118 54.956 54.840 -0.002 0.000 1.858 7 L CB 0.060 42.123 42.059 0.007 0.000 1.819 7 L HN 0.011 nan 8.230 nan 0.000 0.563 8 Q N 1.153 120.960 119.800 0.012 0.000 2.296 8 Q HA 0.523 4.863 4.340 -0.000 0.000 0.262 8 Q C -1.130 174.888 176.000 0.030 0.000 0.981 8 Q CA -0.152 55.663 55.803 0.019 0.000 0.905 8 Q CB 1.390 30.142 28.738 0.023 0.000 1.186 8 Q HN 0.244 nan 8.270 nan 0.000 0.399 9 V N 2.063 121.992 119.914 0.026 0.000 2.656 9 V HA 0.185 4.305 4.120 -0.000 0.000 0.307 9 V C -0.735 175.386 176.094 0.045 0.000 1.051 9 V CA -1.124 61.198 62.300 0.037 0.000 0.893 9 V CB 1.944 33.774 31.823 0.011 0.000 0.999 9 V HN 0.723 nan 8.190 nan 0.000 0.426 10 E N 3.132 123.367 120.200 0.058 0.000 1.936 10 E HA 0.634 4.983 4.350 -0.000 0.000 0.267 10 E C -0.029 176.603 176.600 0.053 0.000 1.076 10 E CA -0.018 56.413 56.400 0.052 0.000 0.870 10 E CB 0.961 30.688 29.700 0.044 0.000 1.093 10 E HN 0.803 nan 8.360 nan 0.000 0.411 11 A N 3.356 126.218 122.820 0.071 0.000 2.320 11 A HA 0.795 5.115 4.320 -0.000 0.000 0.334 11 A C -0.043 177.600 177.584 0.099 0.000 1.147 11 A CA -0.978 51.113 52.037 0.091 0.000 0.820 11 A CB 0.499 19.576 19.000 0.129 0.000 1.218 11 A HN 0.722 nan 8.150 nan 0.000 0.482 12 I N -1.047 119.548 120.570 0.042 0.000 2.693 12 I HA 0.537 4.707 4.170 -0.000 0.000 0.303 12 I C 0.879 176.821 176.117 -0.292 0.000 1.025 12 I CA -1.041 60.221 61.300 -0.063 0.000 1.086 12 I CB 2.121 40.066 38.000 -0.090 0.000 1.268 12 I HN 0.864 nan 8.210 nan 0.000 0.440 13 K N 4.344 124.412 120.400 -0.554 0.000 1.973 13 K HA -0.014 4.306 4.320 -0.000 0.000 0.212 13 K C 0.512 176.807 176.600 -0.509 0.000 1.047 13 K CA 0.896 56.545 56.287 -1.063 0.000 0.937 13 K CB -0.247 31.851 32.500 -0.669 0.000 0.721 13 K HN 0.847 nan 8.250 nan 0.000 0.440 14 R N -0.444 119.894 120.500 -0.270 0.000 2.707 14 R HA 0.596 4.936 4.340 -0.000 0.000 0.272 14 R C -0.658 175.529 176.300 -0.188 0.000 1.011 14 R CA -0.475 55.554 56.100 -0.118 0.000 0.893 14 R CB 2.099 32.409 30.300 0.016 0.000 1.233 14 R HN 0.407 nan 8.270 nan 0.000 0.464 15 G N 0.497 109.106 108.800 -0.317 0.000 2.302 15 G HA2 0.183 4.143 3.960 -0.000 0.000 0.264 15 G HA3 0.183 4.143 3.960 -0.000 0.000 0.264 15 G C -1.428 173.111 174.900 -0.602 0.000 1.335 15 G CA -0.392 44.300 45.100 -0.679 0.000 0.982 15 G HN 0.688 nan 8.290 nan 0.000 0.473 16 T N -0.322 113.962 114.554 -0.450 0.000 2.887 16 T HA 0.656 5.006 4.350 -0.000 0.000 0.288 16 T C -0.813 173.799 174.700 -0.146 0.000 1.021 16 T CA -0.409 61.539 62.100 -0.252 0.000 1.000 16 T CB 2.064 70.794 68.868 -0.229 0.000 1.034 16 T HN 1.011 nan 8.240 nan 0.000 0.467 17 V N 3.591 123.453 119.914 -0.087 0.000 2.380 17 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 17 V C -0.476 175.585 176.094 -0.056 0.000 1.015 17 V CA -0.723 61.536 62.300 -0.068 0.000 0.834 17 V CB 1.077 32.869 31.823 -0.052 0.000 1.009 17 V HN 0.780 nan 8.190 nan 0.000 0.428 18 I N 4.454 124.988 120.570 -0.060 0.000 2.301 18 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 18 I C 0.051 176.130 176.117 -0.063 0.000 1.046 18 I CA 0.234 61.505 61.300 -0.049 0.000 1.282 18 I CB 0.681 38.653 38.000 -0.046 0.000 1.409 18 I HN 0.487 nan 8.210 nan 0.000 0.484 19 D N 4.633 124.984 120.400 -0.082 0.000 2.392 19 D HA 0.264 4.904 4.640 -0.000 0.000 0.246 19 D C 0.282 176.512 176.300 -0.117 0.000 1.013 19 D CA -0.241 53.639 54.000 -0.200 0.000 0.993 19 D CB 0.888 41.475 40.800 -0.356 0.000 1.219 19 D HN 0.478 nan 8.370 nan 0.000 0.538 20 H N 0.002 119.086 119.070 0.024 0.000 2.713 20 H HA -0.175 4.381 4.556 -0.000 0.000 0.311 20 H C -0.125 175.221 175.328 0.030 0.000 1.175 20 H CA 0.412 56.476 56.048 0.027 0.000 1.143 20 H CB -1.884 27.893 29.762 0.025 0.000 1.434 20 H HN 0.332 nan 8.280 nan 0.000 0.418 21 I N 2.765 123.392 120.570 0.095 0.000 2.416 21 I HA 0.104 4.274 4.170 -0.000 0.000 0.288 21 I C -1.305 174.865 176.117 0.088 0.000 1.051 21 I CA -1.584 59.766 61.300 0.083 0.000 1.375 21 I CB 0.960 38.992 38.000 0.054 0.000 1.407 21 I HN -0.059 nan 8.210 nan 0.000 0.516 22 P HA 0.011 nan 4.420 nan 0.000 0.272 22 P C -0.536 176.808 177.300 0.072 0.000 1.248 22 P CA -0.374 62.774 63.100 0.080 0.000 0.799 22 P CB 0.477 32.224 31.700 0.078 0.000 0.997 23 A N 0.455 123.312 122.820 0.062 0.000 2.386 23 A HA 0.146 4.466 4.320 -0.000 0.000 0.248 23 A C 0.761 178.382 177.584 0.062 0.000 1.082 23 A CA -0.013 52.056 52.037 0.054 0.000 0.789 23 A CB -0.479 18.546 19.000 0.041 0.000 1.025 23 A HN 0.602 nan 8.150 nan 0.000 0.490 24 Q N -0.866 118.973 119.800 0.064 0.000 2.489 24 Q HA -0.166 4.174 4.340 -0.000 0.000 0.259 24 Q C 0.442 176.503 176.000 0.101 0.000 0.934 24 Q CA 1.227 57.077 55.803 0.079 0.000 1.131 24 Q CB -1.367 27.408 28.738 0.061 0.000 1.472 24 Q HN 0.769 nan 8.270 nan 0.000 0.560 25 I N -2.776 117.852 120.570 0.097 0.000 4.312 25 I HA 0.076 4.246 4.170 -0.000 0.000 0.324 25 I C 2.121 178.278 176.117 0.068 0.000 1.298 25 I CA 1.228 62.585 61.300 0.095 0.000 1.231 25 I CB -0.649 37.422 38.000 0.118 0.000 1.152 25 I HN 0.168 nan 8.210 nan 0.000 0.421 26 G N 1.269 110.116 108.800 0.077 0.000 2.421 26 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 26 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.216 26 G C 1.604 176.537 174.900 0.055 0.000 1.171 26 G CA 0.599 45.734 45.100 0.059 0.000 0.775 26 G HN 0.299 nan 8.290 nan 0.000 0.543 27 F N 1.998 121.941 119.950 -0.013 0.000 2.171 27 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 27 F C 2.481 178.258 175.800 -0.038 0.000 1.090 27 F CA 1.486 59.473 58.000 -0.022 0.000 1.293 27 F CB 0.058 39.045 39.000 -0.023 0.000 1.013 27 F HN -0.064 nan 8.300 nan 0.000 0.486 28 K N 0.908 121.209 120.400 -0.164 0.000 2.057 28 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 28 K C 2.284 178.686 176.600 -0.330 0.000 1.049 28 K CA 1.660 57.776 56.287 -0.284 0.000 0.931 28 K CB -1.254 31.155 32.500 -0.151 0.000 0.714 28 K HN 0.376 nan 8.250 nan 0.000 0.440 29 L N 0.631 121.751 121.223 -0.172 0.000 2.012 29 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 29 L C 2.505 179.350 176.870 -0.041 0.000 1.073 29 L CA 1.144 55.978 54.840 -0.010 0.000 0.748 29 L CB -0.692 41.400 42.059 0.054 0.000 0.891 29 L HN 0.072 nan 8.230 nan 0.000 0.431 30 L N -0.920 120.214 121.223 -0.148 0.000 2.079 30 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 30 L C 2.708 179.429 176.870 -0.248 0.000 1.081 30 L CA 1.026 55.769 54.840 -0.161 0.000 0.752 30 L CB -0.504 41.453 42.059 -0.170 0.000 0.896 30 L HN 0.219 nan 8.230 nan 0.000 0.433 31 S N -0.033 115.400 115.700 -0.444 0.000 2.335 31 S HA -0.099 4.371 4.470 -0.000 0.000 0.216 31 S C 1.950 176.351 174.600 -0.332 0.000 1.032 31 S CA 1.054 58.988 58.200 -0.443 0.000 1.000 31 S CB -0.302 62.540 63.200 -0.598 0.000 0.928 31 S HN 0.254 nan 8.310 nan 0.000 0.434 32 L N -0.189 120.774 121.223 -0.434 0.000 2.042 32 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 32 L C 1.325 177.816 176.870 -0.633 0.000 1.076 32 L CA 1.350 55.814 54.840 -0.627 0.000 0.749 32 L CB -0.373 41.052 42.059 -1.056 0.000 0.893 32 L HN 0.288 nan 8.230 nan 0.000 0.432 33 F N -0.193 119.664 119.950 -0.156 0.000 2.645 33 F HA 0.135 4.662 4.527 -0.000 0.000 0.300 33 F C 0.829 176.578 175.800 -0.086 0.000 1.115 33 F CA -0.646 57.295 58.000 -0.099 0.000 1.355 33 F CB -0.546 38.399 39.000 -0.091 0.000 1.026 33 F HN -0.076 nan 8.300 nan 0.000 0.536 34 K N 0.505 120.893 120.400 -0.019 0.000 3.264 34 K HA -0.253 4.067 4.320 -0.000 0.000 0.267 34 K C 0.903 177.503 176.600 -0.000 0.000 0.886 34 K CA 0.251 56.521 56.287 -0.028 0.000 0.665 34 K CB -1.976 30.510 32.500 -0.024 0.000 1.447 34 K HN 0.492 nan 8.250 nan 0.000 0.464 35 L N -0.041 121.186 121.223 0.006 0.000 2.127 35 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 35 L C 2.672 179.533 176.870 -0.016 0.000 1.089 35 L CA 2.071 56.911 54.840 -0.001 0.000 0.757 35 L CB -0.815 41.240 42.059 -0.007 0.000 0.899 35 L HN 0.576 nan 8.230 nan 0.000 0.434 36 T N -3.695 110.847 114.554 -0.020 0.000 3.129 36 T HA -0.014 4.336 4.350 -0.000 0.000 0.251 36 T C 0.911 175.605 174.700 -0.011 0.000 1.117 36 T CA -0.037 62.054 62.100 -0.015 0.000 1.034 36 T CB -0.234 68.628 68.868 -0.010 0.000 0.968 36 T HN 0.299 nan 8.240 nan 0.000 0.526 37 E N 2.712 122.906 120.200 -0.011 0.000 2.515 37 E HA 0.189 4.539 4.350 -0.000 0.000 0.315 37 E C 0.211 176.808 176.600 -0.005 0.000 1.523 37 E CA -0.274 56.122 56.400 -0.007 0.000 1.704 37 E CB -0.195 29.502 29.700 -0.006 0.000 1.395 37 E HN 0.735 nan 8.360 nan 0.000 0.490 38 T N -3.748 110.801 114.554 -0.008 0.000 2.816 38 T HA 0.224 4.573 4.350 -0.000 0.000 0.299 38 T C 0.122 174.816 174.700 -0.010 0.000 1.230 38 T CA -0.881 61.213 62.100 -0.009 0.000 1.007 38 T CB 1.772 70.630 68.868 -0.016 0.000 1.289 38 T HN -0.178 nan 8.240 nan 0.000 0.508 39 D N -0.066 120.328 120.400 -0.010 0.000 2.369 39 D HA 0.108 4.748 4.640 -0.000 0.000 0.211 39 D C 0.229 176.521 176.300 -0.014 0.000 1.077 39 D CA 0.066 54.061 54.000 -0.009 0.000 0.842 39 D CB 0.548 41.346 40.800 -0.005 0.000 0.947 39 D HN 0.348 nan 8.370 nan 0.000 0.509 40 Q N 1.072 120.859 119.800 -0.021 0.000 2.394 40 Q HA 0.082 4.421 4.340 -0.000 0.000 0.248 40 Q C 0.587 176.567 176.000 -0.033 0.000 0.992 40 Q CA 0.012 55.796 55.803 -0.032 0.000 0.888 40 Q CB 1.171 29.881 28.738 -0.047 0.000 1.257 40 Q HN 0.058 nan 8.270 nan 0.000 0.462 41 R N 2.372 122.850 120.500 -0.037 0.000 2.543 41 R HA 0.260 4.600 4.340 -0.000 0.000 0.277 41 R C -0.711 175.564 176.300 -0.041 0.000 1.074 41 R CA 0.175 56.255 56.100 -0.032 0.000 1.076 41 R CB -0.050 30.233 30.300 -0.029 0.000 0.993 41 R HN 0.600 nan 8.270 nan 0.000 0.459 42 I N 2.644 123.196 120.570 -0.031 0.000 2.582 42 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 42 I C -0.465 175.639 176.117 -0.023 0.000 1.066 42 I CA -0.716 60.564 61.300 -0.033 0.000 1.053 42 I CB 2.671 40.655 38.000 -0.027 0.000 1.241 42 I HN 0.495 nan 8.210 nan 0.000 0.421 43 T N 6.601 121.140 114.554 -0.026 0.000 2.841 43 T HA 0.685 5.035 4.350 -0.000 0.000 0.285 43 T C -0.490 174.198 174.700 -0.020 0.000 0.991 43 T CA -0.362 61.727 62.100 -0.018 0.000 0.966 43 T CB 1.447 70.305 68.868 -0.016 0.000 0.962 43 T HN 0.248 nan 8.240 nan 0.000 0.438 44 I N 1.955 122.516 120.570 -0.015 0.000 2.533 44 I HA 0.632 4.802 4.170 -0.000 0.000 0.290 44 I C 0.337 176.436 176.117 -0.029 0.000 1.056 44 I CA -0.663 60.627 61.300 -0.016 0.000 1.057 44 I CB 2.278 40.279 38.000 0.003 0.000 1.240 44 I HN 0.771 nan 8.210 nan 0.000 0.423 45 G N 6.858 115.629 108.800 -0.048 0.000 2.557 45 G HA2 0.758 4.717 3.960 -0.000 0.000 0.310 45 G HA3 0.758 4.717 3.960 -0.000 0.000 0.310 45 G C -1.066 173.791 174.900 -0.071 0.000 1.328 45 G CA -0.427 44.620 45.100 -0.089 0.000 0.945 45 G HN 0.401 nan 8.290 nan 0.000 0.494 46 L N 2.070 123.257 121.223 -0.059 0.000 2.334 46 L HA 0.461 4.801 4.340 -0.000 0.000 0.276 46 L C 0.421 177.265 176.870 -0.042 0.000 1.014 46 L CA -1.075 53.747 54.840 -0.030 0.000 0.815 46 L CB 1.768 43.825 42.059 -0.003 0.000 1.268 46 L HN 0.568 nan 8.230 nan 0.000 0.428 47 N N 1.336 120.023 118.700 -0.022 0.000 2.776 47 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 47 N C -0.353 175.141 175.510 -0.027 0.000 1.112 47 N CA 0.607 53.648 53.050 -0.014 0.000 0.733 47 N CB -1.008 37.472 38.487 -0.013 0.000 1.097 47 N HN 0.484 nan 8.380 nan 0.000 0.558 48 L N 1.276 122.464 121.223 -0.059 0.000 2.483 48 L HA 0.146 4.486 4.340 -0.000 0.000 0.275 48 L C -1.355 175.533 176.870 0.029 0.000 1.220 48 L CA -0.883 53.904 54.840 -0.087 0.000 0.833 48 L CB -0.127 41.831 42.059 -0.168 0.000 1.102 48 L HN -0.081 nan 8.230 nan 0.000 0.490 49 P HA 0.074 nan 4.420 nan 0.000 0.275 49 P C -0.323 177.050 177.300 0.121 0.000 1.227 49 P CA -0.194 62.971 63.100 0.108 0.000 0.781 49 P CB 2.001 33.779 31.700 0.130 0.000 0.906 50 S N 1.181 116.938 115.700 0.095 0.000 3.313 50 S HA 0.361 4.831 4.470 -0.000 0.000 0.247 50 S C 1.454 176.102 174.600 0.081 0.000 1.058 50 S CA 0.943 59.207 58.200 0.107 0.000 0.794 50 S CB -0.571 62.699 63.200 0.117 0.000 0.842 50 S HN 0.718 nan 8.310 nan 0.000 0.526 51 G N 2.227 111.061 108.800 0.056 0.000 2.640 51 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.226 51 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.226 51 G C 0.657 175.572 174.900 0.024 0.000 1.222 51 G CA 0.684 45.806 45.100 0.037 0.000 0.729 51 G HN 0.599 nan 8.290 nan 0.000 0.516 52 E N 0.108 120.323 120.200 0.026 0.000 2.515 52 E HA 0.169 4.519 4.350 -0.000 0.000 0.201 52 E C 1.665 178.258 176.600 -0.012 0.000 1.071 52 E CA 1.611 57.999 56.400 -0.020 0.000 0.880 52 E CB 0.110 29.758 29.700 -0.087 0.000 0.828 52 E HN 0.637 nan 8.360 nan 0.000 0.540 53 M N -1.809 117.803 119.600 0.018 0.000 1.470 53 M HA 0.229 4.709 4.480 -0.000 0.000 0.168 53 M C 0.794 177.112 176.300 0.030 0.000 1.371 53 M CA 1.814 57.128 55.300 0.023 0.000 0.670 53 M CB 0.417 33.036 32.600 0.033 0.000 1.646 53 M HN 0.094 nan 8.290 nan 0.000 0.636 54 G N 0.223 109.048 108.800 0.042 0.000 3.976 54 G HA2 0.259 4.218 3.960 -0.000 0.000 0.178 54 G HA3 0.259 4.218 3.960 -0.000 0.000 0.178 54 G C -0.011 174.917 174.900 0.047 0.000 0.859 54 G CA -0.250 44.874 45.100 0.039 0.000 0.895 54 G HN 0.366 nan 8.290 nan 0.000 0.390 55 R N -0.163 120.367 120.500 0.050 0.000 2.781 55 R HA 0.706 5.046 4.340 -0.000 0.000 0.269 55 R C -1.056 175.280 176.300 0.060 0.000 1.025 55 R CA -0.638 55.491 56.100 0.048 0.000 0.914 55 R CB 2.333 32.654 30.300 0.035 0.000 1.236 55 R HN 0.427 nan 8.270 nan 0.000 0.465 56 K N -0.081 120.349 120.400 0.050 0.000 2.999 56 K HA 0.304 4.624 4.320 -0.000 0.000 0.295 56 K C -1.943 174.673 176.600 0.026 0.000 1.082 56 K CA -0.968 55.353 56.287 0.057 0.000 0.816 56 K CB 1.153 33.710 32.500 0.096 0.000 1.492 56 K HN 0.308 nan 8.250 nan 0.000 0.362 57 D N 0.577 120.993 120.400 0.027 0.000 2.350 57 D HA 0.557 5.197 4.640 -0.000 0.000 0.238 57 D C -1.051 175.240 176.300 -0.015 0.000 0.989 57 D CA -0.486 53.517 54.000 0.006 0.000 0.921 57 D CB 2.040 42.856 40.800 0.028 0.000 1.297 57 D HN 0.492 nan 8.370 nan 0.000 0.490 58 L N 1.271 122.475 121.223 -0.032 0.000 2.455 58 L HA 0.496 4.836 4.340 -0.000 0.000 0.264 58 L C -1.795 175.052 176.870 -0.038 0.000 0.968 58 L CA -0.651 54.159 54.840 -0.050 0.000 0.827 58 L CB 1.690 43.712 42.059 -0.062 0.000 1.317 58 L HN 0.225 nan 8.230 nan 0.000 0.407 59 I N 4.020 124.565 120.570 -0.043 0.000 2.499 59 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 59 I C -0.715 175.370 176.117 -0.053 0.000 1.048 59 I CA -0.624 60.652 61.300 -0.040 0.000 1.062 59 I CB 1.997 39.976 38.000 -0.036 0.000 1.238 59 I HN 0.590 nan 8.210 nan 0.000 0.426 60 K N 6.642 127.010 120.400 -0.053 0.000 2.413 60 K HA 0.652 4.972 4.320 -0.000 0.000 0.257 60 K C -1.096 175.456 176.600 -0.081 0.000 0.946 60 K CA -0.690 55.556 56.287 -0.068 0.000 0.823 60 K CB 2.636 35.103 32.500 -0.054 0.000 1.109 60 K HN 0.346 nan 8.250 nan 0.000 0.427 61 I N 2.322 122.823 120.570 -0.116 0.000 2.418 61 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 61 I C -0.004 175.999 176.117 -0.189 0.000 1.008 61 I CA -0.701 60.520 61.300 -0.131 0.000 1.104 61 I CB 1.487 39.409 38.000 -0.131 0.000 1.264 61 I HN 0.658 nan 8.210 nan 0.000 0.438 62 E N 5.388 125.495 120.200 -0.155 0.000 2.313 62 E HA 0.241 4.591 4.350 -0.000 0.000 0.276 62 E C 0.104 176.591 176.600 -0.188 0.000 1.031 62 E CA 0.069 56.366 56.400 -0.172 0.000 0.857 62 E CB 0.335 29.969 29.700 -0.110 0.000 1.040 62 E HN 0.615 nan 8.360 nan 0.000 0.408 63 N N 1.990 120.548 118.700 -0.237 0.000 2.725 63 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 63 N C -1.267 174.125 175.510 -0.197 0.000 1.103 63 N CA 0.625 53.581 53.050 -0.156 0.000 0.707 63 N CB -0.832 37.626 38.487 -0.048 0.000 1.043 63 N HN 0.315 nan 8.380 nan 0.000 0.553 64 T N 0.511 114.787 114.554 -0.464 0.000 2.928 64 T HA 0.583 4.933 4.350 -0.000 0.000 0.296 64 T C -0.829 173.509 174.700 -0.603 0.000 1.000 64 T CA -0.422 61.482 62.100 -0.328 0.000 0.989 64 T CB 1.089 69.845 68.868 -0.188 0.000 1.005 64 T HN 0.097 nan 8.240 nan 0.000 0.442 65 F N 1.624 121.559 119.950 -0.026 0.000 2.561 65 F HA 0.701 5.228 4.527 -0.000 0.000 0.321 65 F C -0.254 175.529 175.800 -0.029 0.000 1.065 65 F CA -1.292 56.692 58.000 -0.028 0.000 0.934 65 F CB 1.436 40.422 39.000 -0.025 0.000 1.215 65 F HN 0.212 nan 8.300 nan 0.000 0.471 66 L N 1.693 123.001 121.223 0.142 0.000 2.329 66 L HA 0.498 4.838 4.340 -0.000 0.000 0.279 66 L C 0.091 176.995 176.870 0.055 0.000 1.014 66 L CA -0.863 54.011 54.840 0.056 0.000 0.814 66 L CB 1.979 44.034 42.059 -0.006 0.000 1.257 66 L HN 0.766 nan 8.230 nan 0.000 0.424 67 S N 0.726 116.445 115.700 0.032 0.000 2.596 67 S HA 0.047 4.517 4.470 -0.000 0.000 0.260 67 S C 1.075 175.680 174.600 0.008 0.000 1.336 67 S CA -0.457 57.755 58.200 0.021 0.000 0.993 67 S CB 0.877 64.086 63.200 0.015 0.000 0.923 67 S HN 0.724 nan 8.310 nan 0.000 0.567 68 E N 1.039 121.242 120.200 0.006 0.000 2.110 68 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 68 E C 0.909 177.506 176.600 -0.004 0.000 0.988 68 E CA 1.402 57.803 56.400 0.001 0.000 0.804 68 E CB -0.952 28.749 29.700 0.002 0.000 0.745 68 E HN 0.704 nan 8.360 nan 0.000 0.458 69 D N 1.374 121.774 120.400 -0.000 0.000 2.097 69 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 69 D C 2.143 178.437 176.300 -0.010 0.000 0.989 69 D CA 1.220 55.222 54.000 0.003 0.000 0.827 69 D CB -0.266 40.541 40.800 0.012 0.000 0.966 69 D HN 0.340 nan 8.370 nan 0.000 0.456 70 Q N 0.131 119.918 119.800 -0.021 0.000 2.135 70 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 70 Q C 2.329 178.259 176.000 -0.117 0.000 0.981 70 Q CA 0.725 56.490 55.803 -0.063 0.000 0.856 70 Q CB 0.110 28.817 28.738 -0.051 0.000 0.902 70 Q HN 0.140 nan 8.270 nan 0.000 0.425 71 V N 1.408 121.279 119.914 -0.073 0.000 2.427 71 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 71 V C 1.475 177.530 176.094 -0.065 0.000 1.051 71 V CA 1.799 64.055 62.300 -0.074 0.000 1.048 71 V CB -0.395 31.409 31.823 -0.031 0.000 0.666 71 V HN 0.347 nan 8.190 nan 0.000 0.456 72 D N -0.508 119.870 120.400 -0.037 0.000 2.218 72 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 72 D C 2.252 178.551 176.300 -0.002 0.000 0.976 72 D CA 0.745 54.736 54.000 -0.014 0.000 0.853 72 D CB -0.196 40.605 40.800 0.001 0.000 0.939 72 D HN 0.365 nan 8.370 nan 0.000 0.481 73 Q N 0.204 119.988 119.800 -0.026 0.000 2.291 73 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 73 Q C 2.314 178.348 176.000 0.057 0.000 0.976 73 Q CA 0.377 56.200 55.803 0.033 0.000 0.875 73 Q CB -0.247 28.464 28.738 -0.044 0.000 0.927 73 Q HN 0.439 nan 8.270 nan 0.000 0.450 74 L N -0.379 120.804 121.223 -0.066 0.000 2.552 74 L HA 0.011 4.351 4.340 -0.000 0.000 0.227 74 L C 2.201 179.143 176.870 0.121 0.000 1.146 74 L CA 0.388 55.248 54.840 0.033 0.000 0.858 74 L CB -0.578 41.446 42.059 -0.059 0.000 0.969 74 L HN 0.048 nan 8.230 nan 0.000 0.451 75 A N 0.683 123.539 122.820 0.059 0.000 1.908 75 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 75 A C 2.254 179.821 177.584 -0.028 0.000 1.181 75 A CA 1.517 53.564 52.037 0.017 0.000 0.627 75 A CB -0.575 18.420 19.000 -0.007 0.000 0.818 75 A HN 0.392 nan 8.150 nan 0.000 0.445 76 L N -2.167 118.990 121.223 -0.111 0.000 2.201 76 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 76 L C 2.266 178.913 176.870 -0.371 0.000 1.105 76 L CA 1.245 55.888 54.840 -0.329 0.000 0.775 76 L CB -0.289 41.408 42.059 -0.603 0.000 0.913 76 L HN 0.624 nan 8.230 nan 0.000 0.440 77 Y N -1.285 119.072 120.300 0.096 0.000 2.464 77 Y HA 0.312 4.862 4.550 -0.000 0.000 0.288 77 Y C 1.291 177.234 175.900 0.072 0.000 1.133 77 Y CA 0.187 58.343 58.100 0.093 0.000 1.223 77 Y CB 0.127 38.663 38.460 0.128 0.000 1.187 77 Y HN -0.050 nan 8.280 nan 0.000 0.539 78 A N 1.408 124.357 122.820 0.215 0.000 3.159 78 A HA 0.365 4.685 4.320 -0.000 0.000 0.330 78 A C -1.979 175.655 177.584 0.084 0.000 1.032 78 A CA -1.212 50.904 52.037 0.133 0.000 0.841 78 A CB -0.038 19.036 19.000 0.124 0.000 1.093 78 A HN 0.029 nan 8.150 nan 0.000 0.478 79 P HA -0.207 nan 4.420 nan 0.000 0.216 79 P C 0.514 177.832 177.300 0.029 0.000 1.153 79 P CA 1.382 64.499 63.100 0.028 0.000 0.858 79 P CB 0.298 32.004 31.700 0.010 0.000 0.789 80 Q N -0.714 119.109 119.800 0.038 0.000 2.280 80 Q HA 0.312 4.652 4.340 -0.000 0.000 0.202 80 Q C 1.043 177.081 176.000 0.063 0.000 0.903 80 Q CA -0.283 55.540 55.803 0.033 0.000 0.948 80 Q CB -0.291 28.458 28.738 0.019 0.000 1.058 80 Q HN 0.218 nan 8.270 nan 0.000 0.493 81 A N 0.790 123.658 122.820 0.080 0.000 2.310 81 A HA 0.667 4.987 4.320 -0.000 0.000 0.260 81 A C 0.385 178.034 177.584 0.107 0.000 1.112 81 A CA 0.662 52.767 52.037 0.114 0.000 0.804 81 A CB 0.122 19.168 19.000 0.078 0.000 1.081 81 A HN 0.319 nan 8.150 nan 0.000 0.499 82 T N -0.559 114.069 114.554 0.122 0.000 2.928 82 T HA 0.558 4.908 4.350 -0.000 0.000 0.296 82 T C -0.833 173.894 174.700 0.044 0.000 1.000 82 T CA -0.485 61.673 62.100 0.097 0.000 0.989 82 T CB 0.823 69.790 68.868 0.165 0.000 1.005 82 T HN 0.849 nan 8.240 nan 0.000 0.442 83 V N 3.906 123.836 119.914 0.027 0.000 2.350 83 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 83 V C -0.279 175.827 176.094 0.019 0.000 1.028 83 V CA -1.106 61.199 62.300 0.008 0.000 0.860 83 V CB 0.740 32.562 31.823 -0.001 0.000 0.990 83 V HN 0.897 nan 8.190 nan 0.000 0.453 84 N N 3.643 122.349 118.700 0.010 0.000 2.419 84 N HA 0.582 5.322 4.740 -0.000 0.000 0.277 84 N C -0.452 175.082 175.510 0.040 0.000 1.006 84 N CA -0.755 52.310 53.050 0.025 0.000 0.923 84 N CB 1.354 39.849 38.487 0.013 0.000 1.140 84 N HN 0.480 nan 8.380 nan 0.000 0.488 85 R N 1.911 122.463 120.500 0.088 0.000 2.221 85 R HA 0.458 4.798 4.340 -0.000 0.000 0.327 85 R C -1.067 175.320 176.300 0.146 0.000 1.033 85 R CA -0.334 55.877 56.100 0.185 0.000 0.887 85 R CB 0.211 30.629 30.300 0.196 0.000 1.057 85 R HN 0.510 nan 8.270 nan 0.000 0.455 86 I N 2.517 123.174 120.570 0.146 0.000 2.436 86 I HA 0.296 4.465 4.170 -0.000 0.000 0.289 86 I C -0.870 175.322 176.117 0.126 0.000 1.010 86 I CA -0.570 60.780 61.300 0.084 0.000 1.098 86 I CB 2.037 40.038 38.000 0.001 0.000 1.266 86 I HN 0.511 nan 8.210 nan 0.000 0.434 87 D N 4.268 124.722 120.400 0.091 0.000 2.896 87 D HA 0.335 4.975 4.640 -0.000 0.000 0.241 87 D C 0.188 176.503 176.300 0.025 0.000 1.188 87 D CA -0.255 53.791 54.000 0.076 0.000 0.879 87 D CB 0.998 41.846 40.800 0.081 0.000 1.553 87 D HN 0.472 nan 8.370 nan 0.000 0.515 88 N N 3.057 121.741 118.700 -0.026 0.000 2.753 88 N HA -0.324 4.416 4.740 -0.000 0.000 0.251 88 N C -0.651 174.958 175.510 0.164 0.000 1.097 88 N CA 1.880 54.952 53.050 0.037 0.000 0.786 88 N CB -1.412 37.127 38.487 0.086 0.000 1.137 88 N HN 0.619 nan 8.380 nan 0.000 0.566 89 Y N -4.634 115.687 120.300 0.035 0.000 4.911 89 Y HA -0.244 4.305 4.550 -0.000 0.000 0.278 89 Y C 0.395 176.310 175.900 0.025 0.000 0.869 89 Y CA 1.054 59.169 58.100 0.025 0.000 1.736 89 Y CB -1.774 36.697 38.460 0.018 0.000 1.151 89 Y HN 0.526 nan 8.280 nan 0.000 0.489 90 E N 0.025 120.302 120.200 0.128 0.000 2.317 90 E HA 0.681 5.030 4.350 -0.000 0.000 0.270 90 E C -0.856 175.784 176.600 0.067 0.000 0.885 90 E CA -0.849 55.607 56.400 0.095 0.000 0.760 90 E CB 1.835 31.587 29.700 0.085 0.000 1.227 90 E HN -0.024 nan 8.360 nan 0.000 0.434 91 V N 5.041 124.989 119.914 0.058 0.000 2.450 91 V HA 0.037 4.157 4.120 -0.000 0.000 0.281 91 V C 0.727 176.850 176.094 0.047 0.000 1.019 91 V CA 0.222 62.553 62.300 0.051 0.000 1.062 91 V CB 0.724 32.574 31.823 0.044 0.000 0.979 91 V HN 0.723 nan 8.190 nan 0.000 0.477 92 V N 4.080 124.024 119.914 0.050 0.000 3.431 92 V HA 0.376 4.496 4.120 -0.000 0.000 0.253 92 V C 1.080 177.193 176.094 0.032 0.000 1.184 92 V CA 0.988 63.309 62.300 0.036 0.000 1.104 92 V CB 0.385 32.226 31.823 0.029 0.000 0.799 92 V HN 0.869 nan 8.190 nan 0.000 0.462 93 G N 0.008 108.835 108.800 0.045 0.000 2.620 93 G HA2 0.646 4.606 3.960 -0.000 0.000 0.301 93 G HA3 0.646 4.606 3.960 -0.000 0.000 0.301 93 G C -1.298 173.627 174.900 0.043 0.000 1.347 93 G CA -0.505 44.619 45.100 0.041 0.000 0.971 93 G HN 0.053 nan 8.290 nan 0.000 0.488 94 K N 0.721 121.142 120.400 0.035 0.000 2.668 94 K HA 0.543 4.863 4.320 -0.000 0.000 0.246 94 K C -0.601 176.017 176.600 0.031 0.000 0.976 94 K CA -0.499 55.810 56.287 0.036 0.000 0.902 94 K CB 1.255 33.777 32.500 0.038 0.000 1.172 94 K HN 0.718 nan 8.250 nan 0.000 0.452 95 S N 2.924 118.643 115.700 0.031 0.000 2.599 95 S HA 0.641 5.111 4.470 -0.000 0.000 0.287 95 S C -0.801 173.814 174.600 0.025 0.000 1.105 95 S CA -1.188 57.026 58.200 0.024 0.000 0.899 95 S CB 1.984 65.195 63.200 0.018 0.000 1.100 95 S HN 0.474 nan 8.310 nan 0.000 0.482 96 R N 0.580 121.092 120.500 0.019 0.000 2.637 96 R HA 0.601 4.941 4.340 -0.000 0.000 0.291 96 R C -2.993 173.313 176.300 0.010 0.000 0.963 96 R CA -2.068 54.043 56.100 0.020 0.000 0.901 96 R CB 1.354 31.664 30.300 0.017 0.000 1.160 96 R HN 0.492 nan 8.270 nan 0.000 0.457 97 P HA 0.157 nan 4.420 nan 0.000 0.278 97 P C -0.787 176.513 177.300 -0.000 0.000 1.238 97 P CA -0.197 62.903 63.100 0.001 0.000 0.794 97 P CB 0.971 32.672 31.700 0.002 0.000 0.955 98 S N 1.454 117.152 115.700 -0.003 0.000 2.548 98 S HA 0.443 4.913 4.470 -0.000 0.000 0.286 98 S C -0.357 174.239 174.600 -0.007 0.000 1.098 98 S CA -1.031 57.166 58.200 -0.006 0.000 0.930 98 S CB 0.590 63.787 63.200 -0.005 0.000 1.070 98 S HN 0.281 nan 8.310 nan 0.000 0.480 99 L N 3.288 124.502 121.223 -0.015 0.000 2.706 99 L HA 0.101 4.441 4.340 -0.000 0.000 0.282 99 L C -1.571 175.298 176.870 -0.002 0.000 1.219 99 L CA -0.504 54.326 54.840 -0.017 0.000 0.935 99 L CB 0.045 42.087 42.059 -0.028 0.000 1.204 99 L HN 0.628 nan 8.230 nan 0.000 0.491 100 P HA 0.136 nan 4.420 nan 0.000 0.281 100 P C -0.260 177.055 177.300 0.025 0.000 1.281 100 P CA -0.619 62.494 63.100 0.021 0.000 0.811 100 P CB 0.684 32.407 31.700 0.038 0.000 1.154 101 E N -0.370 119.847 120.200 0.028 0.000 2.340 101 E HA 0.081 4.431 4.350 -0.000 0.000 0.194 101 E C 0.289 176.917 176.600 0.047 0.000 0.996 101 E CA 0.155 56.572 56.400 0.029 0.000 0.869 101 E CB 0.254 29.965 29.700 0.019 0.000 0.835 101 E HN 0.280 nan 8.360 nan 0.000 0.493 102 R N 0.358 120.895 120.500 0.060 0.000 2.651 102 R HA 0.447 4.787 4.340 -0.000 0.000 0.278 102 R C -1.365 175.007 176.300 0.119 0.000 1.010 102 R CA -0.766 55.387 56.100 0.088 0.000 0.896 102 R CB 2.016 32.355 30.300 0.065 0.000 1.211 102 R HN 0.059 nan 8.270 nan 0.000 0.456 103 I N 2.579 123.253 120.570 0.174 0.000 2.411 103 I HA 0.301 4.471 4.170 -0.000 0.000 0.284 103 I C -0.769 175.497 176.117 0.249 0.000 1.012 103 I CA -0.584 60.840 61.300 0.208 0.000 1.119 103 I CB 1.454 39.575 38.000 0.201 0.000 1.261 103 I HN 0.537 nan 8.210 nan 0.000 0.448 104 D N 5.449 125.972 120.400 0.205 0.000 2.272 104 D HA 0.474 5.114 4.640 -0.000 0.000 0.247 104 D C 0.807 177.212 176.300 0.175 0.000 0.990 104 D CA -0.025 54.085 54.000 0.184 0.000 0.931 104 D CB 1.128 42.006 40.800 0.130 0.000 1.195 104 D HN 0.447 nan 8.370 nan 0.000 0.477 105 N N -0.412 118.380 118.700 0.153 0.000 2.624 105 N HA -0.259 4.481 4.740 -0.000 0.000 0.222 105 N C 1.359 176.912 175.510 0.071 0.000 0.908 105 N CA 1.788 54.902 53.050 0.106 0.000 1.919 105 N CB -1.104 37.431 38.487 0.079 0.000 0.893 105 N HN 0.368 nan 8.380 nan 0.000 0.549 106 V N -1.309 118.642 119.914 0.062 0.000 2.992 106 V HA 0.282 4.402 4.120 -0.000 0.000 0.250 106 V C 1.423 177.532 176.094 0.025 0.000 1.090 106 V CA 0.549 62.828 62.300 -0.034 0.000 1.101 106 V CB -0.188 31.502 31.823 -0.222 0.000 0.743 106 V HN 0.209 nan 8.190 nan 0.000 0.468 107 L N 0.776 122.060 121.223 0.102 0.000 2.439 107 L HA 0.554 4.894 4.340 -0.000 0.000 0.259 107 L C -0.368 176.595 176.870 0.156 0.000 1.129 107 L CA -0.559 54.303 54.840 0.037 0.000 0.803 107 L CB 1.500 43.431 42.059 -0.213 0.000 1.161 107 L HN -0.023 nan 8.230 nan 0.000 0.462 108 V N 0.372 120.341 119.914 0.091 0.000 2.540 108 V HA 0.170 4.289 4.120 -0.000 0.000 0.302 108 V C -0.236 176.011 176.094 0.256 0.000 1.035 108 V CA -0.785 61.635 62.300 0.200 0.000 0.873 108 V CB 1.866 33.754 31.823 0.109 0.000 0.992 108 V HN 0.898 nan 8.190 nan 0.000 0.428 109 C N 8.244 127.820 119.300 0.459 0.000 2.648 109 C HA 0.278 4.738 4.460 -0.000 0.000 0.415 109 C C -0.489 174.626 174.990 0.209 0.000 1.366 109 C CA -0.889 58.385 59.018 0.427 0.000 1.756 109 C CB 0.408 28.303 27.740 0.258 0.000 2.549 109 C HN 0.831 nan 8.230 nan 0.000 0.597 110 P HA -0.044 nan 4.420 nan 0.000 0.229 110 P C 0.037 177.261 177.300 -0.125 0.000 1.160 110 P CA 0.808 63.732 63.100 -0.293 0.000 0.777 110 P CB -0.263 31.006 31.700 -0.718 0.000 0.814 111 N N 0.671 119.391 118.700 0.033 0.000 2.416 111 N HA -0.005 4.735 4.740 -0.000 0.000 0.265 111 N C 1.063 176.737 175.510 0.274 0.000 1.195 111 N CA 0.279 53.464 53.050 0.226 0.000 0.943 111 N CB 0.293 38.994 38.487 0.357 0.000 1.115 111 N HN -0.086 nan 8.380 nan 0.000 0.481 112 S N 2.664 118.459 115.700 0.159 0.000 2.474 112 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 112 S C 1.230 175.947 174.600 0.194 0.000 0.997 112 S CA 0.669 58.938 58.200 0.114 0.000 0.949 112 S CB -0.181 63.025 63.200 0.011 0.000 0.766 112 S HN 0.648 nan 8.310 nan 0.000 0.517 113 N N 0.391 119.193 118.700 0.169 0.000 2.270 113 N HA 0.151 4.891 4.740 -0.000 0.000 0.198 113 N C 0.036 175.613 175.510 0.112 0.000 1.117 113 N CA -0.246 52.879 53.050 0.126 0.000 0.845 113 N CB 0.073 38.613 38.487 0.088 0.000 0.980 113 N HN 0.526 nan 8.380 nan 0.000 0.486 114 C N 0.142 119.516 119.300 0.124 0.000 2.662 114 C HA 0.181 4.640 4.460 -0.000 0.000 0.420 114 C C 2.169 177.096 174.990 -0.105 0.000 1.314 114 C CA -0.673 58.334 59.018 -0.017 0.000 1.963 114 C CB -0.920 26.750 27.740 -0.117 0.000 2.686 114 C HN 0.520 nan 8.230 nan 0.000 0.609 115 I N 4.374 124.877 120.570 -0.112 0.000 2.916 115 I HA -0.073 4.097 4.170 -0.000 0.000 0.267 115 I C 2.418 178.362 176.117 -0.289 0.000 1.263 115 I CA 2.008 63.221 61.300 -0.145 0.000 1.471 115 I CB -0.037 37.895 38.000 -0.114 0.000 1.089 115 I HN 0.909 nan 8.210 nan 0.000 0.468 116 S N -0.647 114.778 115.700 -0.459 0.000 2.419 116 S HA -0.230 4.240 4.470 -0.000 0.000 0.233 116 S C 2.016 176.414 174.600 -0.338 0.000 1.016 116 S CA 1.122 58.985 58.200 -0.562 0.000 0.974 116 S CB -0.744 62.135 63.200 -0.536 0.000 0.786 116 S HN 0.539 nan 8.310 nan 0.000 0.492 117 H N 2.253 121.265 119.070 -0.097 0.000 2.276 117 H HA 0.226 4.782 4.556 -0.000 0.000 0.301 117 H C 2.395 177.687 175.328 -0.059 0.000 1.073 117 H CA 1.466 57.479 56.048 -0.058 0.000 1.311 117 H CB -1.070 28.673 29.762 -0.031 0.000 1.379 117 H HN 0.603 nan 8.280 nan 0.000 0.494 118 A N 1.508 124.368 122.820 0.065 0.000 2.276 118 A HA 0.009 4.329 4.320 -0.000 0.000 0.212 118 A C 0.354 177.926 177.584 -0.021 0.000 1.230 118 A CA 0.199 52.248 52.037 0.020 0.000 0.844 118 A CB -0.032 18.976 19.000 0.013 0.000 0.860 118 A HN 0.230 nan 8.150 nan 0.000 0.486 119 E N 0.012 120.177 120.200 -0.057 0.000 2.299 119 E HA 0.298 4.648 4.350 -0.000 0.000 0.265 119 E C -2.525 174.029 176.600 -0.077 0.000 0.911 119 E CA -2.089 54.263 56.400 -0.081 0.000 0.789 119 E CB 1.004 30.625 29.700 -0.133 0.000 1.246 119 E HN 0.001 nan 8.360 nan 0.000 0.427 120 P HA 0.018 nan 4.420 nan 0.000 0.262 120 P C 0.006 177.283 177.300 -0.039 0.000 1.647 120 P CA 0.246 63.324 63.100 -0.037 0.000 0.865 120 P CB -0.445 31.243 31.700 -0.022 0.000 1.834 121 V N -3.903 115.968 119.914 -0.073 0.000 3.046 121 V HA 0.634 4.754 4.120 -0.000 0.000 0.316 121 V C 0.039 176.128 176.094 -0.008 0.000 1.104 121 V CA -1.070 61.205 62.300 -0.043 0.000 1.006 121 V CB 1.811 33.556 31.823 -0.131 0.000 1.058 121 V HN -0.078 nan 8.190 nan 0.000 0.440 122 S N 2.094 117.832 115.700 0.064 0.000 2.499 122 S HA 0.510 4.980 4.470 -0.000 0.000 0.279 122 S C 0.422 175.108 174.600 0.143 0.000 1.219 122 S CA -0.150 58.101 58.200 0.085 0.000 1.062 122 S CB 1.032 64.284 63.200 0.087 0.000 0.978 122 S HN 1.361 nan 8.310 nan 0.000 0.489 123 S N 2.618 118.400 115.700 0.136 0.000 2.569 123 S HA 0.439 4.909 4.470 -0.000 0.000 0.274 123 S C 0.065 174.759 174.600 0.156 0.000 1.353 123 S CA -0.532 57.772 58.200 0.173 0.000 1.023 123 S CB 0.835 64.204 63.200 0.282 0.000 0.876 123 S HN 0.624 nan 8.310 nan 0.000 0.540 124 S N 0.961 116.654 115.700 -0.012 0.000 2.584 124 S HA 0.621 5.091 4.470 -0.000 0.000 0.280 124 S C -1.859 172.539 174.600 -0.336 0.000 1.162 124 S CA -0.803 57.377 58.200 -0.032 0.000 0.951 124 S CB 0.109 63.270 63.200 -0.066 0.000 1.108 124 S HN 0.583 nan 8.310 nan 0.000 0.464 125 F N 2.235 122.219 119.950 0.056 0.000 2.563 125 F HA 0.797 5.323 4.527 -0.000 0.000 0.316 125 F C 0.478 176.299 175.800 0.034 0.000 1.076 125 F CA -0.648 57.385 58.000 0.056 0.000 0.921 125 F CB 2.076 41.128 39.000 0.086 0.000 1.209 125 F HN 0.722 nan 8.300 nan 0.000 0.462 126 A N 1.901 124.819 122.820 0.163 0.000 2.301 126 A HA 0.684 5.004 4.320 -0.000 0.000 0.298 126 A C -0.853 176.806 177.584 0.125 0.000 1.185 126 A CA -0.598 51.498 52.037 0.098 0.000 0.830 126 A CB 0.464 19.488 19.000 0.040 0.000 1.112 126 A HN 0.546 nan 8.150 nan 0.000 0.508 127 V N 3.089 123.056 119.914 0.089 0.000 2.461 127 V HA 0.420 4.540 4.120 -0.000 0.000 0.275 127 V C 0.601 176.717 176.094 0.037 0.000 1.047 127 V CA -0.099 62.240 62.300 0.066 0.000 0.955 127 V CB 0.767 32.616 31.823 0.043 0.000 0.988 127 V HN 0.873 nan 8.190 nan 0.000 0.471 128 R N 3.873 124.391 120.500 0.031 0.000 2.545 128 R HA 0.304 4.644 4.340 -0.000 0.000 0.289 128 R C -0.201 176.097 176.300 -0.004 0.000 1.327 128 R CA -0.719 55.389 56.100 0.014 0.000 1.040 128 R CB 0.814 31.128 30.300 0.022 0.000 1.176 128 R HN 0.762 nan 8.270 nan 0.000 0.518 129 K N 2.652 123.040 120.400 -0.020 0.000 2.472 129 K HA -0.045 4.275 4.320 -0.000 0.000 0.280 129 K C 0.188 176.775 176.600 -0.022 0.000 1.028 129 K CA 0.420 56.685 56.287 -0.038 0.000 1.045 129 K CB 0.599 33.076 32.500 -0.039 0.000 0.902 129 K HN 0.472 nan 8.250 nan 0.000 0.478 130 R N 3.757 124.244 120.500 -0.021 0.000 2.696 130 R HA 0.151 4.491 4.340 -0.000 0.000 0.355 130 R C -0.668 175.628 176.300 -0.007 0.000 1.138 130 R CA 0.454 56.550 56.100 -0.006 0.000 1.059 130 R CB -0.109 30.195 30.300 0.008 0.000 1.380 130 R HN 0.892 nan 8.270 nan 0.000 0.578 131 A N 1.592 124.403 122.820 -0.015 0.000 2.261 131 A HA -0.243 4.077 4.320 -0.000 0.000 0.282 131 A C 0.386 177.967 177.584 -0.005 0.000 1.403 131 A CA 1.359 53.389 52.037 -0.011 0.000 0.753 131 A CB -1.251 17.744 19.000 -0.007 0.000 1.125 131 A HN 0.786 nan 8.150 nan 0.000 0.358 132 N N -1.543 117.154 118.700 -0.006 0.000 2.464 132 N HA -0.083 4.656 4.740 -0.000 0.000 0.310 132 N C -0.417 175.104 175.510 0.019 0.000 1.543 132 N CA 1.378 54.433 53.050 0.009 0.000 3.028 132 N CB -0.124 38.374 38.487 0.017 0.000 1.702 132 N HN 1.122 nan 8.380 nan 0.000 1.141 133 D N -0.154 120.248 120.400 0.004 0.000 2.779 133 D HA 0.426 5.066 4.640 -0.000 0.000 0.331 133 D C -1.284 174.959 176.300 -0.096 0.000 1.331 133 D CA -0.345 53.655 54.000 -0.001 0.000 0.866 133 D CB 0.622 41.522 40.800 0.167 0.000 1.409 133 D HN -0.047 nan 8.370 nan 0.000 0.486 134 I N 0.592 121.039 120.570 -0.205 0.000 2.474 134 I HA 0.670 4.840 4.170 -0.000 0.000 0.294 134 I C -0.004 176.132 176.117 0.031 0.000 1.005 134 I CA -0.719 60.490 61.300 -0.151 0.000 1.113 134 I CB 1.685 39.504 38.000 -0.301 0.000 1.289 134 I HN 0.640 nan 8.210 nan 0.000 0.436 135 A N 7.187 130.031 122.820 0.039 0.000 2.292 135 A HA 0.859 5.179 4.320 -0.000 0.000 0.319 135 A C -0.805 176.844 177.584 0.108 0.000 1.206 135 A CA -0.446 51.642 52.037 0.084 0.000 0.835 135 A CB 0.340 19.375 19.000 0.058 0.000 1.164 135 A HN 0.668 nan 8.150 nan 0.000 0.505 136 L N 2.323 123.648 121.223 0.169 0.000 2.325 136 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 136 L C 0.023 177.137 176.870 0.407 0.000 1.004 136 L CA -0.440 54.556 54.840 0.260 0.000 0.823 136 L CB 1.831 43.957 42.059 0.111 0.000 1.236 136 L HN 0.764 nan 8.230 nan 0.000 0.415 137 K N 2.871 123.483 120.400 0.354 0.000 2.293 137 K HA 0.333 4.653 4.320 -0.000 0.000 0.267 137 K C -0.661 176.031 176.600 0.153 0.000 1.010 137 K CA -0.533 55.892 56.287 0.230 0.000 0.875 137 K CB 1.459 34.008 32.500 0.082 0.000 1.106 137 K HN 0.669 nan 8.250 nan 0.000 0.450 138 C N 5.449 124.795 119.300 0.076 0.000 2.648 138 C HA 0.059 4.518 4.460 -0.000 0.000 0.415 138 C C 1.822 176.642 174.990 -0.283 0.000 1.366 138 C CA -0.008 58.792 59.018 -0.364 0.000 1.756 138 C CB -0.558 27.102 27.740 -0.134 0.000 2.549 138 C HN 1.137 nan 8.230 nan 0.000 0.597 139 K N 3.823 123.967 120.400 -0.426 0.000 2.160 139 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 139 K C 0.765 177.057 176.600 -0.514 0.000 1.047 139 K CA 2.284 58.298 56.287 -0.455 0.000 0.930 139 K CB -0.163 31.971 32.500 -0.611 0.000 0.720 139 K HN 0.885 nan 8.250 nan 0.000 0.450 140 Y N 0.076 120.275 120.300 -0.168 0.000 2.186 140 Y HA -0.082 4.468 4.550 -0.000 0.000 0.286 140 Y C 2.725 178.580 175.900 -0.076 0.000 1.109 140 Y CA 0.972 59.003 58.100 -0.115 0.000 1.099 140 Y CB -0.751 37.628 38.460 -0.135 0.000 1.030 140 Y HN 0.352 nan 8.280 nan 0.000 0.495 141 C N 0.002 119.362 119.300 0.100 0.000 2.522 141 C HA 0.161 4.621 4.460 -0.000 0.000 0.271 141 C C 0.903 175.911 174.990 0.030 0.000 1.425 141 C CA 0.019 59.079 59.018 0.069 0.000 1.751 141 C CB -1.519 26.281 27.740 0.100 0.000 1.775 141 C HN 0.690 nan 8.230 nan 0.000 0.557 142 E N -0.338 119.860 120.200 -0.004 0.000 3.065 142 E HA -0.182 4.168 4.350 -0.000 0.000 0.277 142 E C -0.420 176.159 176.600 -0.035 0.000 1.008 142 E CA 0.724 57.107 56.400 -0.029 0.000 0.864 142 E CB -0.757 28.922 29.700 -0.034 0.000 1.439 142 E HN 0.686 nan 8.360 nan 0.000 0.445 143 K N 1.115 121.506 120.400 -0.015 0.000 2.144 143 K HA 0.335 4.655 4.320 -0.000 0.000 0.270 143 K C 0.200 176.653 176.600 -0.246 0.000 1.005 143 K CA -0.042 56.141 56.287 -0.173 0.000 0.932 143 K CB 0.908 33.285 32.500 -0.205 0.000 1.021 143 K HN 0.098 nan 8.250 nan 0.000 0.462 144 E N 1.505 121.432 120.200 -0.454 0.000 2.183 144 E HA 0.455 4.805 4.350 -0.000 0.000 0.271 144 E C -1.009 175.285 176.600 -0.510 0.000 0.919 144 E CA -0.543 55.694 56.400 -0.273 0.000 0.781 144 E CB 1.015 30.645 29.700 -0.116 0.000 1.140 144 E HN 0.255 nan 8.360 nan 0.000 0.402 145 F N -0.075 119.935 119.950 0.101 0.000 2.629 145 F HA 0.250 4.777 4.527 0.000 0.000 0.316 145 F C 0.474 176.305 175.800 0.051 0.000 1.081 145 F CA -0.911 57.129 58.000 0.067 0.000 0.954 145 F CB 1.665 40.703 39.000 0.064 0.000 1.337 145 F HN 0.205 nan 8.300 nan 0.000 0.474 146 S N -0.246 115.602 115.700 0.246 0.000 2.564 146 S HA 0.061 4.531 4.470 -0.000 0.000 0.278 146 S C 1.166 175.839 174.600 0.121 0.000 1.333 146 S CA -0.096 58.202 58.200 0.163 0.000 1.048 146 S CB 0.119 63.376 63.200 0.095 0.000 0.900 146 S HN 0.808 nan 8.310 nan 0.000 0.505 147 H N 3.310 122.379 119.070 -0.002 0.000 2.456 147 H HA -0.010 4.546 4.556 -0.000 0.000 0.296 147 H C 1.465 176.753 175.328 -0.067 0.000 1.079 147 H CA 2.018 58.027 56.048 -0.065 0.000 1.322 147 H CB -0.470 29.241 29.762 -0.086 0.000 1.388 147 H HN 0.728 nan 8.280 nan 0.000 0.538 148 N N 0.391 118.647 118.700 -0.741 0.000 2.289 148 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 148 N C 1.443 176.805 175.510 -0.247 0.000 1.016 148 N CA 1.253 53.967 53.050 -0.559 0.000 0.872 148 N CB 0.132 38.389 38.487 -0.383 0.000 0.973 148 N HN 0.193 nan 8.380 nan 0.000 0.433 149 V N -0.103 119.721 119.914 -0.151 0.000 2.535 149 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 149 V C 2.091 178.087 176.094 -0.164 0.000 1.045 149 V CA 0.893 63.126 62.300 -0.111 0.000 1.058 149 V CB -0.129 31.672 31.823 -0.036 0.000 0.689 149 V HN 0.113 nan 8.190 nan 0.000 0.461 150 V N -0.036 119.767 119.914 -0.185 0.000 2.427 150 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 150 V C 2.175 178.160 176.094 -0.182 0.000 1.051 150 V CA 1.668 63.822 62.300 -0.244 0.000 1.048 150 V CB -0.448 31.178 31.823 -0.329 0.000 0.666 150 V HN 0.439 nan 8.190 nan 0.000 0.456 151 L N -0.040 121.088 121.223 -0.158 0.000 2.552 151 L HA 0.045 4.384 4.340 -0.000 0.000 0.227 151 L C 2.423 179.250 176.870 -0.072 0.000 1.146 151 L CA 0.777 55.559 54.840 -0.096 0.000 0.858 151 L CB -0.467 41.530 42.059 -0.103 0.000 0.969 151 L HN 0.335 nan 8.230 nan 0.000 0.451 152 A N -0.697 122.065 122.820 -0.097 0.000 2.016 152 A HA -0.035 4.284 4.320 -0.000 0.000 0.217 152 A C 1.139 178.686 177.584 -0.061 0.000 1.162 152 A CA 0.584 52.578 52.037 -0.072 0.000 0.662 152 A CB -0.277 18.675 19.000 -0.080 0.000 0.812 152 A HN 0.423 nan 8.150 nan 0.000 0.450 153 N N 0.000 118.655 118.700 -0.076 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.010 53.050 -0.068 0.000 0.885 153 N CB 0.000 38.433 38.487 -0.089 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667