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 3cje_1_A DATA FIRST_RESID 11 DATA SEQUENCE RAEVVFTCNG KAVGKXRNEL DVAXVKPFEE RFALATDEGA XXXXXXSAPP DATA SEQUENCE PLALFIAGLT GCVXTQIRAF AKRLKVTVTD LDVECRVVWD WAKAGPVYET DATA SEQUENCE GPKSFEIDII LHSPDPIEAQ QALIEAAKKG CFLEQTLGQA NTIRHRLKVG DATA SEQUENCE DTFIDA 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.140 176.300 -0.266 0.000 0.893 11 R CA 0.000 55.997 56.100 -0.171 0.000 0.921 11 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 12 A N 2.053 124.575 122.820 -0.496 0.000 2.309 12 A HA 0.645 4.965 4.320 -0.000 0.000 0.290 12 A C -0.035 177.199 177.584 -0.583 0.000 1.206 12 A CA -0.206 51.333 52.037 -0.829 0.000 0.850 12 A CB 0.276 18.157 19.000 -1.864 0.000 1.118 12 A HN 0.764 nan 8.150 nan 0.000 0.523 13 E N 1.166 121.246 120.200 -0.199 0.000 2.207 13 E HA 0.552 4.902 4.350 -0.000 0.000 0.270 13 E C -1.265 175.526 176.600 0.319 0.000 0.927 13 E CA -0.834 55.619 56.400 0.088 0.000 0.799 13 E CB 2.331 32.062 29.700 0.052 0.000 1.172 13 E HN 0.379 nan 8.360 nan 0.000 0.404 14 V N 2.554 122.701 119.914 0.388 0.000 2.448 14 V HA 0.356 4.475 4.120 -0.000 0.000 0.295 14 V C -0.629 175.729 176.094 0.440 0.000 1.025 14 V CA -0.700 61.836 62.300 0.395 0.000 0.859 14 V CB 1.695 33.749 31.823 0.385 0.000 0.988 14 V HN 0.380 nan 8.190 nan 0.000 0.431 15 V N 5.573 125.658 119.914 0.284 0.000 2.525 15 V HA 0.572 4.692 4.120 -0.000 0.000 0.299 15 V C -0.981 175.208 176.094 0.159 0.000 1.034 15 V CA -0.510 61.919 62.300 0.216 0.000 0.863 15 V CB 1.709 33.570 31.823 0.063 0.000 0.999 15 V HN 0.657 nan 8.190 nan 0.000 0.423 16 F N 2.280 122.342 119.950 0.186 0.000 2.546 16 F HA 0.789 5.316 4.527 -0.000 0.000 0.320 16 F C 0.594 176.445 175.800 0.086 0.000 1.076 16 F CA -0.402 57.699 58.000 0.167 0.000 0.928 16 F CB 2.549 41.719 39.000 0.283 0.000 1.189 16 F HN 0.572 nan 8.300 nan 0.000 0.465 17 T N -1.196 113.495 114.554 0.228 0.000 2.930 17 T HA 0.676 5.026 4.350 -0.000 0.000 0.290 17 T C -1.320 173.483 174.700 0.171 0.000 1.052 17 T CA -0.881 61.308 62.100 0.149 0.000 1.017 17 T CB 1.627 70.537 68.868 0.071 0.000 1.137 17 T HN 0.802 nan 8.240 nan 0.000 0.511 18 C N 2.381 121.750 119.300 0.115 0.000 2.642 18 C HA 0.728 5.188 4.460 -0.000 0.000 0.344 18 C C -1.083 173.945 174.990 0.064 0.000 1.110 18 C CA -0.619 58.460 59.018 0.101 0.000 1.298 18 C CB 0.207 28.002 27.740 0.092 0.000 1.827 18 C HN 1.080 nan 8.230 nan 0.000 0.467 19 N N 2.699 121.434 118.700 0.058 0.000 2.469 19 N HA 0.630 5.370 4.740 -0.000 0.000 0.253 19 N C -0.134 175.400 175.510 0.040 0.000 0.970 19 N CA 0.156 53.231 53.050 0.042 0.000 0.940 19 N CB 1.445 39.954 38.487 0.037 0.000 1.128 19 N HN 0.957 nan 8.380 nan 0.000 0.503 20 G N 2.422 111.241 108.800 0.031 0.000 2.379 20 G HA2 0.462 4.422 3.960 -0.000 0.000 0.327 20 G HA3 0.462 4.422 3.960 -0.000 0.000 0.327 20 G C -0.836 174.080 174.900 0.028 0.000 1.145 20 G CA -0.560 44.556 45.100 0.027 0.000 0.905 20 G HN 0.485 nan 8.290 nan 0.000 0.466 21 K N 1.110 121.527 120.400 0.028 0.000 2.426 21 K HA 0.566 4.886 4.320 -0.000 0.000 0.254 21 K C -0.322 176.293 176.600 0.025 0.000 0.936 21 K CA -0.653 55.653 56.287 0.032 0.000 0.801 21 K CB 2.635 35.155 32.500 0.033 0.000 1.139 21 K HN 0.579 nan 8.250 nan 0.000 0.424 22 A N 2.659 125.496 122.820 0.027 0.000 2.409 22 A HA 0.447 4.767 4.320 -0.000 0.000 0.267 22 A C 0.130 177.725 177.584 0.018 0.000 1.127 22 A CA -0.406 51.643 52.037 0.020 0.000 0.795 22 A CB 0.014 19.027 19.000 0.022 0.000 1.061 22 A HN 0.542 nan 8.150 nan 0.000 0.502 23 V N 0.521 120.442 119.914 0.013 0.000 3.141 23 V HA 0.983 5.103 4.120 -0.000 0.000 0.312 23 V C 0.761 176.860 176.094 0.008 0.000 1.157 23 V CA 0.028 62.334 62.300 0.011 0.000 1.041 23 V CB 0.734 32.563 31.823 0.011 0.000 1.071 23 V HN 2.638 nan 8.190 nan 0.000 0.441 24 G N 1.769 110.573 108.800 0.007 0.000 2.582 24 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.288 24 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.288 24 G C -0.071 174.833 174.900 0.006 0.000 1.247 24 G CA 0.758 45.862 45.100 0.006 0.000 0.972 24 G HN 1.145 nan 8.290 nan 0.000 0.557 28 N N 2.885 121.587 118.700 0.003 0.000 2.407 28 N HA 0.213 4.953 4.740 -0.000 0.000 0.277 28 N C -1.328 174.190 175.510 0.013 0.000 0.995 28 N CA -0.617 52.437 53.050 0.006 0.000 0.903 28 N CB 2.007 40.494 38.487 -0.001 0.000 1.218 28 N HN 0.456 nan 8.380 nan 0.000 0.487 29 E N 2.241 122.452 120.200 0.018 0.000 2.194 29 E HA 0.296 4.645 4.350 -0.000 0.000 0.284 29 E C -0.259 176.360 176.600 0.031 0.000 1.035 29 E CA -0.297 56.118 56.400 0.025 0.000 0.836 29 E CB 1.523 31.238 29.700 0.025 0.000 1.070 29 E HN 0.403 nan 8.360 nan 0.000 0.401 30 L N 3.063 124.310 121.223 0.040 0.000 2.318 30 L HA 0.228 4.568 4.340 -0.000 0.000 0.277 30 L C 0.011 176.925 176.870 0.074 0.000 1.008 30 L CA -0.840 54.030 54.840 0.050 0.000 0.846 30 L CB 1.165 43.250 42.059 0.044 0.000 1.220 30 L HN 0.264 nan 8.230 nan 0.000 0.423 31 D N 3.525 123.968 120.400 0.072 0.000 2.441 31 D HA 0.262 4.902 4.640 -0.000 0.000 0.221 31 D C -0.537 175.831 176.300 0.113 0.000 1.156 31 D CA -0.132 53.917 54.000 0.082 0.000 0.896 31 D CB 1.064 41.896 40.800 0.053 0.000 1.028 31 D HN 0.048 nan 8.370 nan 0.000 0.509 32 V N 2.697 122.718 119.914 0.179 0.000 2.481 32 V HA 0.787 4.907 4.120 -0.000 0.000 0.286 32 V C 0.710 176.971 176.094 0.278 0.000 1.042 32 V CA -0.549 61.911 62.300 0.268 0.000 0.928 32 V CB 0.946 32.984 31.823 0.359 0.000 0.986 32 V HN 0.712 nan 8.190 nan 0.000 0.462 36 K N 0.887 121.204 120.400 -0.139 0.000 2.426 36 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 36 K C -2.428 174.132 176.600 -0.067 0.000 0.941 36 K CA -1.703 54.557 56.287 -0.044 0.000 0.808 36 K CB 2.788 35.315 32.500 0.044 0.000 1.265 36 K HN -0.067 nan 8.250 nan 0.000 0.432 37 P HA -0.049 nan 4.420 nan 0.000 0.229 37 P C -0.582 176.822 177.300 0.174 0.000 1.160 37 P CA 0.770 63.946 63.100 0.127 0.000 0.777 37 P CB 0.096 31.923 31.700 0.212 0.000 0.814 38 F N -2.724 117.217 119.950 -0.015 0.000 2.664 38 F HA 0.760 5.287 4.527 -0.000 0.000 0.317 38 F C -0.547 175.214 175.800 -0.065 0.000 1.108 38 F CA -2.051 55.931 58.000 -0.029 0.000 0.957 38 F CB 0.768 39.757 39.000 -0.018 0.000 1.365 38 F HN -0.453 nan 8.300 nan 0.000 0.475 39 E N 1.107 121.381 120.200 0.124 0.000 2.283 39 E HA 0.492 4.842 4.350 -0.000 0.000 0.278 39 E C -1.395 175.213 176.600 0.013 0.000 1.027 39 E CA -0.094 56.290 56.400 -0.026 0.000 0.843 39 E CB 0.936 30.639 29.700 0.005 0.000 1.062 39 E HN 0.739 nan 8.360 nan 0.000 0.401 40 E N 3.063 123.157 120.200 -0.176 0.000 2.537 40 E HA 0.373 4.723 4.350 -0.000 0.000 0.301 40 E C -1.068 175.202 176.600 -0.550 0.000 0.990 40 E CA -0.938 55.301 56.400 -0.268 0.000 0.828 40 E CB 0.966 30.581 29.700 -0.142 0.000 1.243 40 E HN 0.294 nan 8.360 nan 0.000 0.414 41 R N 2.172 122.271 120.500 -0.669 0.000 2.664 41 R HA 0.642 4.982 4.340 -0.000 0.000 0.286 41 R C -1.129 174.651 176.300 -0.866 0.000 0.967 41 R CA -0.861 54.901 56.100 -0.564 0.000 0.933 41 R CB 1.307 31.467 30.300 -0.233 0.000 1.146 41 R HN 0.441 nan 8.270 nan 0.000 0.468 42 F N 0.116 120.099 119.950 0.056 0.000 2.561 42 F HA 0.451 4.978 4.527 -0.000 0.000 0.313 42 F C -0.069 175.762 175.800 0.052 0.000 1.126 42 F CA -1.010 57.026 58.000 0.061 0.000 0.918 42 F CB 2.038 41.089 39.000 0.085 0.000 1.199 42 F HN 0.490 nan 8.300 nan 0.000 0.444 43 A N 4.755 127.687 122.820 0.187 0.000 2.294 43 A HA 0.726 5.046 4.320 -0.000 0.000 0.316 43 A C -0.837 176.818 177.584 0.119 0.000 1.359 43 A CA -0.347 51.762 52.037 0.120 0.000 0.956 43 A CB 0.015 19.059 19.000 0.073 0.000 1.155 43 A HN 0.611 nan 8.150 nan 0.000 0.544 44 L N 0.960 122.247 121.223 0.107 0.000 2.299 44 L HA 0.986 5.326 4.340 -0.000 0.000 0.268 44 L C 0.480 177.379 176.870 0.048 0.000 1.012 44 L CA -0.304 54.580 54.840 0.073 0.000 0.816 44 L CB 1.494 43.592 42.059 0.066 0.000 1.355 44 L HN 0.858 nan 8.230 nan 0.000 0.457 45 A N -0.420 122.418 122.820 0.031 0.000 2.605 45 A HA 0.714 5.034 4.320 -0.000 0.000 0.294 45 A C -0.728 176.862 177.584 0.009 0.000 1.062 45 A CA -0.151 51.898 52.037 0.020 0.000 0.682 45 A CB 1.677 20.689 19.000 0.020 0.000 1.278 45 A HN 0.726 nan 8.150 nan 0.000 0.410 46 T N -1.356 113.200 114.554 0.003 0.000 2.916 46 T HA 0.848 5.197 4.350 -0.000 0.000 0.292 46 T C -1.201 173.497 174.700 -0.004 0.000 1.064 46 T CA -0.497 61.600 62.100 -0.004 0.000 1.011 46 T CB 2.237 71.098 68.868 -0.012 0.000 1.152 46 T HN 0.747 nan 8.240 nan 0.000 0.510 47 D N -0.718 119.678 120.400 -0.007 0.000 2.622 47 D HA 0.500 5.140 4.640 -0.000 0.000 0.255 47 D C -1.554 174.741 176.300 -0.009 0.000 1.246 47 D CA -0.372 53.625 54.000 -0.006 0.000 0.795 47 D CB 2.835 43.634 40.800 -0.002 0.000 1.369 47 D HN 0.766 nan 8.370 nan 0.000 0.425 48 E N -0.398 119.797 120.200 -0.007 0.000 2.314 48 E HA 0.690 5.040 4.350 -0.000 0.000 0.272 48 E C -0.608 175.990 176.600 -0.002 0.000 0.884 48 E CA -0.582 55.815 56.400 -0.006 0.000 0.753 48 E CB 1.908 31.604 29.700 -0.006 0.000 1.213 48 E HN 0.684 nan 8.360 nan 0.000 0.432 49 G N 0.902 109.701 108.800 -0.002 0.000 2.361 49 G HA2 0.496 4.455 3.960 -0.000 0.000 0.331 49 G HA3 0.496 4.455 3.960 -0.000 0.000 0.331 49 G C -1.377 173.523 174.900 -0.001 0.000 1.324 49 G CA -0.202 44.898 45.100 0.000 0.000 0.984 49 G HN 0.952 nan 8.290 nan 0.000 0.586 58 A N 4.581 127.441 122.820 0.066 0.000 2.386 58 A HA 0.713 5.033 4.320 -0.000 0.000 0.248 58 A C -2.184 175.414 177.584 0.023 0.000 1.082 58 A CA -0.763 51.298 52.037 0.041 0.000 0.789 58 A CB -0.602 18.405 19.000 0.012 0.000 1.025 58 A HN 0.630 nan 8.150 nan 0.000 0.490 59 P HA 0.410 nan 4.420 nan 0.000 0.276 59 P C -2.648 174.481 177.300 -0.286 0.000 1.261 59 P CA -1.325 61.583 63.100 -0.319 0.000 0.800 59 P CB -0.358 31.058 31.700 -0.474 0.000 1.066 60 P HA 0.227 nan 4.420 nan 0.000 0.274 60 P C -2.122 175.035 177.300 -0.239 0.000 1.237 60 P CA -1.637 61.336 63.100 -0.211 0.000 0.793 60 P CB -0.421 31.213 31.700 -0.111 0.000 0.977 61 P HA -0.095 nan 4.420 nan 0.000 0.216 61 P C 1.669 178.825 177.300 -0.240 0.000 1.150 61 P CA 1.388 64.381 63.100 -0.178 0.000 0.843 61 P CB -0.095 31.511 31.700 -0.157 0.000 0.787 62 L N -1.586 119.386 121.223 -0.417 0.000 2.201 62 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 62 L C 2.378 178.877 176.870 -0.618 0.000 1.105 62 L CA 1.099 55.565 54.840 -0.624 0.000 0.775 62 L CB -0.942 40.430 42.059 -1.146 0.000 0.913 62 L HN -0.029 nan 8.230 nan 0.000 0.440 63 A N 0.424 122.910 122.820 -0.556 0.000 1.898 63 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 63 A C 2.229 179.733 177.584 -0.133 0.000 1.181 63 A CA 1.230 53.106 52.037 -0.268 0.000 0.620 63 A CB -0.558 18.210 19.000 -0.387 0.000 0.819 63 A HN 0.336 nan 8.150 nan 0.000 0.442 64 L N -1.907 119.236 121.223 -0.134 0.000 2.046 64 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 64 L C 2.519 179.388 176.870 -0.001 0.000 1.077 64 L CA 1.745 56.552 54.840 -0.055 0.000 0.747 64 L CB -0.671 41.358 42.059 -0.050 0.000 0.896 64 L HN 0.523 nan 8.230 nan 0.000 0.432 65 F N 0.815 120.704 119.950 -0.101 0.000 2.069 65 F HA -0.283 4.244 4.527 0.000 0.000 0.298 65 F C 2.363 178.185 175.800 0.037 0.000 1.113 65 F CA 1.719 59.708 58.000 -0.020 0.000 1.214 65 F CB -0.285 38.713 39.000 -0.004 0.000 0.978 65 F HN -0.103 nan 8.300 nan 0.000 0.474 66 I N -0.058 120.450 120.570 -0.102 0.000 2.315 66 I HA -0.202 3.967 4.170 -0.000 0.000 0.248 66 I C 2.398 178.438 176.117 -0.128 0.000 1.117 66 I CA 1.319 62.532 61.300 -0.146 0.000 1.404 66 I CB -0.505 37.566 38.000 0.118 0.000 1.071 66 I HN 0.277 nan 8.210 nan 0.000 0.419 67 A N 0.539 123.321 122.820 -0.063 0.000 1.902 67 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 67 A C 2.352 179.888 177.584 -0.080 0.000 1.181 67 A CA 1.720 53.735 52.037 -0.037 0.000 0.623 67 A CB -1.554 17.444 19.000 -0.004 0.000 0.818 67 A HN 0.500 nan 8.150 nan 0.000 0.443 68 G N -0.134 108.593 108.800 -0.121 0.000 2.446 68 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 68 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 68 G C 1.499 176.305 174.900 -0.156 0.000 1.168 68 G CA 1.296 46.324 45.100 -0.122 0.000 0.771 68 G HN 0.505 nan 8.290 nan 0.000 0.551 69 L N 0.997 122.047 121.223 -0.289 0.000 2.017 69 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 69 L C 2.912 179.709 176.870 -0.122 0.000 1.073 69 L CA 2.729 57.422 54.840 -0.245 0.000 0.745 69 L CB -1.089 40.738 42.059 -0.386 0.000 0.894 69 L HN 0.207 nan 8.230 nan 0.000 0.432 70 T N -0.538 113.956 114.554 -0.100 0.000 2.708 70 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 70 T C 1.716 176.391 174.700 -0.040 0.000 1.037 70 T CA 1.258 63.330 62.100 -0.046 0.000 1.146 70 T CB -1.004 67.852 68.868 -0.020 0.000 0.865 70 T HN 0.575 nan 8.240 nan 0.000 0.435 71 G N -0.061 108.713 108.800 -0.043 0.000 2.422 71 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 71 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 71 G C 1.968 176.845 174.900 -0.038 0.000 1.146 71 G CA 0.938 46.018 45.100 -0.034 0.000 0.769 71 G HN 0.565 nan 8.290 nan 0.000 0.547 72 C N -0.065 119.211 119.300 -0.041 0.000 2.432 72 C HA 0.168 4.628 4.460 -0.000 0.000 0.277 72 C C 2.151 177.111 174.990 -0.050 0.000 1.249 72 C CA 0.085 59.088 59.018 -0.025 0.000 1.725 72 C CB -0.960 26.779 27.740 -0.003 0.000 2.028 72 C HN 0.190 nan 8.230 nan 0.000 0.477 76 Q N 1.363 121.000 119.800 -0.270 0.000 2.079 76 Q HA 0.172 4.512 4.340 -0.000 0.000 0.200 76 Q C 2.206 177.915 176.000 -0.484 0.000 0.974 76 Q CA 1.236 56.693 55.803 -0.577 0.000 0.840 76 Q CB -0.413 28.015 28.738 -0.517 0.000 0.898 76 Q HN 0.571 nan 8.270 nan 0.000 0.430 77 I N 0.720 121.168 120.570 -0.204 0.000 2.151 77 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 77 I C 2.526 178.613 176.117 -0.049 0.000 1.080 77 I CA 1.441 62.695 61.300 -0.076 0.000 1.339 77 I CB -0.239 37.738 38.000 -0.038 0.000 1.039 77 I HN 0.172 nan 8.210 nan 0.000 0.409 78 R N 0.565 121.023 120.500 -0.070 0.000 2.092 78 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 78 R C 2.419 178.705 176.300 -0.023 0.000 1.119 78 R CA 1.353 57.434 56.100 -0.032 0.000 0.970 78 R CB -0.438 29.844 30.300 -0.030 0.000 0.864 78 R HN 0.368 nan 8.270 nan 0.000 0.440 79 A N 0.464 123.229 122.820 -0.092 0.000 1.969 79 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 79 A C 1.462 179.148 177.584 0.169 0.000 1.169 79 A CA 1.068 53.083 52.037 -0.036 0.000 0.635 79 A CB -0.189 18.710 19.000 -0.167 0.000 0.810 79 A HN 0.175 nan 8.150 nan 0.000 0.445 80 F N -0.814 119.135 119.950 -0.001 0.000 2.714 80 F HA 0.348 4.875 4.527 -0.000 0.000 0.294 80 F C 2.484 178.282 175.800 -0.004 0.000 1.120 80 F CA -0.513 57.484 58.000 -0.006 0.000 1.398 80 F CB -0.974 38.018 39.000 -0.014 0.000 1.120 80 F HN 0.251 nan 8.300 nan 0.000 0.589 81 A N 0.626 123.546 122.820 0.167 0.000 1.865 81 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 81 A C 2.393 180.020 177.584 0.072 0.000 1.191 81 A CA 2.129 54.224 52.037 0.097 0.000 0.623 81 A CB -0.732 18.305 19.000 0.062 0.000 0.826 81 A HN 0.286 nan 8.150 nan 0.000 0.444 82 K N -0.958 119.482 120.400 0.066 0.000 2.097 82 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 82 K C 2.281 178.903 176.600 0.037 0.000 1.050 82 K CA 1.493 57.807 56.287 0.045 0.000 0.938 82 K CB -0.140 32.384 32.500 0.039 0.000 0.718 82 K HN 0.259 nan 8.250 nan 0.000 0.442 83 R N 1.056 121.584 120.500 0.047 0.000 2.105 83 R HA -0.061 4.279 4.340 -0.000 0.000 0.239 83 R C 1.494 177.790 176.300 -0.006 0.000 1.135 83 R CA 1.488 57.597 56.100 0.016 0.000 0.967 83 R CB -0.304 30.003 30.300 0.011 0.000 0.861 83 R HN 0.281 nan 8.270 nan 0.000 0.442 84 L N 0.780 122.008 121.223 0.008 0.000 2.685 84 L HA 0.200 4.540 4.340 -0.000 0.000 0.233 84 L C -0.074 176.800 176.870 0.007 0.000 1.173 84 L CA -0.190 54.647 54.840 -0.005 0.000 0.961 84 L CB 0.121 42.179 42.059 -0.001 0.000 1.217 84 L HN 0.128 nan 8.230 nan 0.000 0.478 85 K N -0.693 119.715 120.400 0.012 0.000 3.192 85 K HA -0.123 4.197 4.320 -0.000 0.000 0.278 85 K C -0.558 176.051 176.600 0.016 0.000 1.164 85 K CA 0.304 56.598 56.287 0.012 0.000 0.816 85 K CB -2.451 30.052 32.500 0.004 0.000 1.256 85 K HN 0.149 nan 8.250 nan 0.000 0.497 86 V N 1.158 121.086 119.914 0.024 0.000 2.417 86 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 86 V C 0.622 176.733 176.094 0.029 0.000 1.024 86 V CA -0.608 61.708 62.300 0.026 0.000 0.861 86 V CB 2.091 33.931 31.823 0.029 0.000 0.985 86 V HN 0.182 nan 8.190 nan 0.000 0.436 87 T N 4.760 119.330 114.554 0.027 0.000 2.749 87 T HA 0.516 4.866 4.350 -0.000 0.000 0.295 87 T C -0.211 174.511 174.700 0.037 0.000 0.936 87 T CA -0.181 61.937 62.100 0.030 0.000 1.060 87 T CB 1.111 69.995 68.868 0.027 0.000 0.904 87 T HN 0.379 nan 8.240 nan 0.000 0.500 88 V N 4.281 124.219 119.914 0.041 0.000 2.540 88 V HA 0.717 4.837 4.120 -0.000 0.000 0.302 88 V C 0.267 176.399 176.094 0.063 0.000 1.035 88 V CA -0.891 61.441 62.300 0.052 0.000 0.873 88 V CB 1.980 33.828 31.823 0.041 0.000 0.992 88 V HN 1.081 nan 8.190 nan 0.000 0.428 89 T N -0.377 114.237 114.554 0.100 0.000 2.886 89 T HA 0.534 4.884 4.350 -0.000 0.000 0.292 89 T C -0.543 174.244 174.700 0.145 0.000 1.012 89 T CA -0.580 61.570 62.100 0.085 0.000 0.982 89 T CB 1.624 70.518 68.868 0.043 0.000 1.018 89 T HN 0.628 nan 8.240 nan 0.000 0.451 90 D N 0.592 121.040 120.400 0.079 0.000 2.689 90 D HA -0.131 4.509 4.640 -0.000 0.000 0.237 90 D C 0.086 176.515 176.300 0.214 0.000 1.148 90 D CA 0.330 54.381 54.000 0.085 0.000 0.656 90 D CB -1.099 39.659 40.800 -0.069 0.000 1.050 90 D HN 0.703 nan 8.370 nan 0.000 0.426 91 L N 0.900 122.206 121.223 0.137 0.000 2.578 91 L HA 0.116 4.456 4.340 -0.000 0.000 0.279 91 L C 0.297 177.213 176.870 0.077 0.000 1.227 91 L CA 0.942 55.838 54.840 0.092 0.000 0.900 91 L CB 0.531 42.616 42.059 0.043 0.000 1.144 91 L HN 0.097 nan 8.230 nan 0.000 0.496 92 D N 4.046 124.475 120.400 0.048 0.000 2.787 92 D HA 0.429 5.069 4.640 -0.000 0.000 0.246 92 D C -1.659 174.643 176.300 0.003 0.000 1.150 92 D CA -0.285 53.736 54.000 0.037 0.000 0.864 92 D CB 2.055 42.891 40.800 0.060 0.000 1.481 92 D HN 0.339 nan 8.370 nan 0.000 0.509 93 V N 3.590 123.508 119.914 0.008 0.000 2.531 93 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 93 V C -0.388 175.712 176.094 0.010 0.000 1.034 93 V CA -0.743 61.558 62.300 0.001 0.000 0.865 93 V CB 1.926 33.746 31.823 -0.004 0.000 0.995 93 V HN 0.451 nan 8.190 nan 0.000 0.424 94 E N 3.181 123.387 120.200 0.009 0.000 2.158 94 E HA 0.560 4.910 4.350 -0.000 0.000 0.271 94 E C -1.295 175.317 176.600 0.020 0.000 0.911 94 E CA -0.445 55.966 56.400 0.017 0.000 0.767 94 E CB 1.899 31.608 29.700 0.014 0.000 1.120 94 E HN 0.629 nan 8.360 nan 0.000 0.405 95 C N 2.445 121.762 119.300 0.029 0.000 2.493 95 C HA 0.621 5.081 4.460 -0.000 0.000 0.326 95 C C -0.105 174.905 174.990 0.033 0.000 1.200 95 C CA -0.683 58.355 59.018 0.034 0.000 1.739 95 C CB 0.952 28.715 27.740 0.038 0.000 2.300 95 C HN 0.774 nan 8.230 nan 0.000 0.500 96 R N 1.617 122.121 120.500 0.008 0.000 2.538 96 R HA 0.738 5.078 4.340 -0.000 0.000 0.292 96 R C -2.058 174.161 176.300 -0.135 0.000 1.008 96 R CA -0.200 55.887 56.100 -0.022 0.000 0.896 96 R CB 1.406 31.692 30.300 -0.023 0.000 1.187 96 R HN 0.611 nan 8.270 nan 0.000 0.440 97 V N 4.651 124.437 119.914 -0.213 0.000 2.540 97 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 97 V C -0.636 175.106 176.094 -0.587 0.000 1.035 97 V CA -0.792 61.115 62.300 -0.654 0.000 0.873 97 V CB 2.011 33.278 31.823 -0.926 0.000 0.992 97 V HN 0.497 nan 8.190 nan 0.000 0.428 98 V N 3.404 122.895 119.914 -0.706 0.000 2.487 98 V HA 0.561 4.681 4.120 -0.000 0.000 0.298 98 V C -0.821 175.000 176.094 -0.455 0.000 1.028 98 V CA -0.556 61.536 62.300 -0.346 0.000 0.860 98 V CB 2.023 33.744 31.823 -0.171 0.000 0.991 98 V HN 0.814 nan 8.190 nan 0.000 0.427 99 W N 1.081 122.379 121.300 -0.003 0.000 2.820 99 W HA 0.588 5.248 4.660 -0.000 0.000 0.350 99 W C -0.811 175.752 176.519 0.073 0.000 1.116 99 W CA -0.543 56.821 57.345 0.031 0.000 1.146 99 W CB 2.209 31.702 29.460 0.055 0.000 1.433 99 W HN 0.440 nan 8.180 nan 0.000 0.561 100 D N -0.002 120.592 120.400 0.323 0.000 2.350 100 D HA 0.411 5.051 4.640 -0.000 0.000 0.238 100 D C -0.914 175.573 176.300 0.311 0.000 0.989 100 D CA -0.049 54.072 54.000 0.201 0.000 0.921 100 D CB 2.193 43.035 40.800 0.070 0.000 1.297 100 D HN 0.364 nan 8.370 nan 0.000 0.490 101 W N 0.308 121.652 121.300 0.072 0.000 2.975 101 W HA 0.796 5.456 4.660 -0.000 0.000 0.342 101 W C -1.861 174.698 176.519 0.066 0.000 1.168 101 W CA -1.076 56.311 57.345 0.070 0.000 1.141 101 W CB 1.034 30.481 29.460 -0.022 0.000 1.445 101 W HN 0.435 nan 8.180 nan 0.000 0.560 102 A N 2.702 125.698 122.820 0.294 0.000 2.520 102 A HA 0.596 4.916 4.320 -0.000 0.000 0.298 102 A C -0.802 176.984 177.584 0.336 0.000 1.051 102 A CA -1.273 50.862 52.037 0.164 0.000 0.690 102 A CB 1.294 20.340 19.000 0.076 0.000 1.281 102 A HN 0.730 nan 8.150 nan 0.000 0.402 103 K N 0.762 121.330 120.400 0.280 0.000 2.295 103 K HA 0.599 4.919 4.320 -0.000 0.000 0.270 103 K C -0.104 176.596 176.600 0.166 0.000 1.011 103 K CA 0.340 56.786 56.287 0.265 0.000 0.953 103 K CB 1.028 33.654 32.500 0.210 0.000 0.956 103 K HN 1.079 nan 8.250 nan 0.000 0.477 104 A N 2.665 125.568 122.820 0.138 0.000 2.943 104 A HA 0.545 4.865 4.320 -0.000 0.000 0.327 104 A C 0.596 178.211 177.584 0.052 0.000 1.141 104 A CA -0.111 51.974 52.037 0.079 0.000 0.773 104 A CB 0.117 19.154 19.000 0.061 0.000 1.143 104 A HN 1.157 nan 8.150 nan 0.000 0.463 105 G N 3.149 111.979 108.800 0.050 0.000 2.596 105 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.304 105 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.304 105 G C -0.754 174.171 174.900 0.042 0.000 1.189 105 G CA 0.512 45.634 45.100 0.036 0.000 0.986 105 G HN 0.726 nan 8.290 nan 0.000 0.548 106 P HA 0.228 nan 4.420 nan 0.000 0.245 106 P C 0.816 178.133 177.300 0.028 0.000 1.206 106 P CA 1.791 64.906 63.100 0.025 0.000 0.781 106 P CB -0.051 31.653 31.700 0.006 0.000 0.994 107 V N -2.896 117.029 119.914 0.018 0.000 3.204 107 V HA 0.696 4.816 4.120 -0.000 0.000 0.308 107 V C -0.860 175.279 176.094 0.075 0.000 1.324 107 V CA -1.454 60.836 62.300 -0.017 0.000 1.042 107 V CB 1.140 32.868 31.823 -0.160 0.000 1.167 107 V HN 0.049 nan 8.190 nan 0.000 0.478 108 Y N -1.491 118.824 120.300 0.025 0.000 2.602 108 Y HA 0.912 5.462 4.550 -0.000 0.000 0.342 108 Y C -0.554 175.387 175.900 0.069 0.000 1.029 108 Y CA -1.044 57.107 58.100 0.084 0.000 1.080 108 Y CB 1.508 40.023 38.460 0.091 0.000 1.284 108 Y HN 0.733 nan 8.280 nan 0.000 0.485 109 E N 0.717 121.084 120.200 0.279 0.000 2.277 109 E HA 0.595 4.945 4.350 -0.000 0.000 0.266 109 E C -1.058 175.729 176.600 0.313 0.000 0.901 109 E CA -1.133 55.382 56.400 0.191 0.000 0.782 109 E CB 2.525 32.290 29.700 0.108 0.000 1.228 109 E HN 0.830 nan 8.360 nan 0.000 0.424 110 T N -1.715 112.982 114.554 0.239 0.000 2.887 110 T HA 0.875 5.225 4.350 -0.000 0.000 0.292 110 T C -0.024 174.801 174.700 0.209 0.000 1.087 110 T CA -0.778 61.482 62.100 0.266 0.000 1.009 110 T CB 2.037 71.046 68.868 0.236 0.000 1.203 110 T HN 0.610 nan 8.240 nan 0.000 0.518 111 G N 0.503 109.456 108.800 0.255 0.000 2.601 111 G HA2 0.673 4.633 3.960 -0.000 0.000 0.291 111 G HA3 0.673 4.633 3.960 -0.000 0.000 0.291 111 G C -3.441 171.665 174.900 0.344 0.000 1.456 111 G CA -1.262 43.990 45.100 0.254 0.000 0.804 111 G HN 0.701 nan 8.290 nan 0.000 0.499 112 P HA 0.256 nan 4.420 nan 0.000 0.278 112 P C -0.158 177.166 177.300 0.039 0.000 1.238 112 P CA -0.136 63.040 63.100 0.128 0.000 0.794 112 P CB 2.826 34.655 31.700 0.215 0.000 0.955 113 K N 1.311 121.650 120.400 -0.102 0.000 2.325 113 K HA 0.140 4.460 4.320 -0.000 0.000 0.203 113 K C 0.177 176.731 176.600 -0.077 0.000 1.128 113 K CA 0.348 56.599 56.287 -0.060 0.000 0.931 113 K CB 0.524 32.993 32.500 -0.052 0.000 1.125 113 K HN 0.639 nan 8.250 nan 0.000 0.487 114 S N -0.789 114.782 115.700 -0.215 0.000 2.537 114 S HA 0.557 5.027 4.470 -0.000 0.000 0.271 114 S C -1.256 173.147 174.600 -0.328 0.000 1.148 114 S CA -0.956 57.165 58.200 -0.132 0.000 0.868 114 S CB 0.957 64.100 63.200 -0.094 0.000 1.115 114 S HN 0.018 nan 8.310 nan 0.000 0.461 115 F N 0.646 120.529 119.950 -0.113 0.000 2.539 115 F HA 0.610 5.137 4.527 -0.000 0.000 0.318 115 F C 0.069 175.834 175.800 -0.057 0.000 1.135 115 F CA -0.292 57.651 58.000 -0.095 0.000 0.915 115 F CB 2.369 41.330 39.000 -0.065 0.000 1.176 115 F HN 0.712 nan 8.300 nan 0.000 0.440 116 E N 4.403 124.660 120.200 0.095 0.000 2.275 116 E HA 0.616 4.966 4.350 -0.000 0.000 0.270 116 E C -1.261 175.371 176.600 0.053 0.000 0.882 116 E CA -0.597 55.837 56.400 0.056 0.000 0.758 116 E CB 2.987 32.695 29.700 0.014 0.000 1.195 116 E HN 0.434 nan 8.360 nan 0.000 0.419 117 I N 2.569 123.165 120.570 0.043 0.000 2.468 117 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 117 I C -1.102 175.022 176.117 0.011 0.000 1.039 117 I CA -0.818 60.498 61.300 0.028 0.000 1.074 117 I CB 1.588 39.604 38.000 0.027 0.000 1.228 117 I HN 0.342 nan 8.210 nan 0.000 0.436 118 D N 7.468 127.871 120.400 0.005 0.000 2.217 118 D HA 0.594 5.234 4.640 -0.000 0.000 0.243 118 D C -0.424 175.868 176.300 -0.014 0.000 1.054 118 D CA -0.048 53.949 54.000 -0.005 0.000 0.838 118 D CB 2.518 43.315 40.800 -0.005 0.000 1.162 118 D HN 0.276 nan 8.370 nan 0.000 0.472 119 I N 2.518 123.072 120.570 -0.025 0.000 2.465 119 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 119 I C -0.269 175.807 176.117 -0.069 0.000 1.014 119 I CA -0.683 60.595 61.300 -0.037 0.000 1.093 119 I CB 1.798 39.781 38.000 -0.028 0.000 1.267 119 I HN 0.114 nan 8.210 nan 0.000 0.431 120 I N 6.946 127.455 120.570 -0.102 0.000 2.382 120 I HA 0.271 4.440 4.170 -0.000 0.000 0.285 120 I C 0.580 176.538 176.117 -0.266 0.000 1.007 120 I CA -0.271 60.898 61.300 -0.219 0.000 1.142 120 I CB 1.511 39.351 38.000 -0.267 0.000 1.289 120 I HN 0.581 nan 8.210 nan 0.000 0.453 121 L N 4.225 125.305 121.223 -0.239 0.000 2.463 121 L HA 0.167 4.507 4.340 -0.000 0.000 0.219 121 L C 0.368 177.203 176.870 -0.058 0.000 1.088 121 L CA -0.021 54.749 54.840 -0.116 0.000 0.849 121 L CB -0.348 41.683 42.059 -0.047 0.000 1.012 121 L HN 0.695 nan 8.230 nan 0.000 0.468 122 H N -0.194 118.880 119.070 0.006 0.000 2.626 122 H HA -0.166 4.389 4.556 -0.000 0.000 0.317 122 H C 0.499 175.831 175.328 0.006 0.000 1.140 122 H CA 0.448 56.499 56.048 0.006 0.000 1.134 122 H CB -1.335 28.430 29.762 0.005 0.000 1.486 122 H HN 0.246 nan 8.280 nan 0.000 0.417 123 S N 0.919 116.659 115.700 0.066 0.000 2.525 123 S HA 0.363 4.833 4.470 -0.000 0.000 0.290 123 S C -1.150 173.473 174.600 0.039 0.000 1.152 123 S CA -1.154 57.074 58.200 0.047 0.000 1.072 123 S CB 1.246 64.460 63.200 0.023 0.000 1.027 123 S HN 0.267 nan 8.310 nan 0.000 0.500 124 P HA 0.255 nan 4.420 nan 0.000 0.257 124 P C -0.596 176.715 177.300 0.018 0.000 1.281 124 P CA -0.023 63.092 63.100 0.025 0.000 0.826 124 P CB 0.077 31.791 31.700 0.024 0.000 1.237 125 D N 1.225 121.635 120.400 0.016 0.000 2.387 125 D HA 0.306 4.946 4.640 -0.000 0.000 0.255 125 D C -2.365 173.940 176.300 0.008 0.000 1.081 125 D CA -1.603 52.404 54.000 0.012 0.000 0.994 125 D CB 0.386 41.194 40.800 0.012 0.000 1.127 125 D HN -0.006 nan 8.370 nan 0.000 0.513 126 P HA 0.104 nan 4.420 nan 0.000 0.267 126 P C 0.950 178.251 177.300 0.002 0.000 1.200 126 P CA -0.045 63.057 63.100 0.003 0.000 0.772 126 P CB 0.724 32.425 31.700 0.002 0.000 0.855 127 I N 1.491 122.061 120.570 0.000 0.000 2.208 127 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 127 I C 1.937 178.053 176.117 -0.002 0.000 1.097 127 I CA 1.546 62.845 61.300 -0.002 0.000 1.363 127 I CB -0.369 37.629 38.000 -0.003 0.000 1.051 127 I HN 0.452 nan 8.210 nan 0.000 0.413 128 E N 0.955 121.154 120.200 -0.002 0.000 2.204 128 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 128 E C 2.316 178.915 176.600 -0.002 0.000 0.989 128 E CA 1.255 57.654 56.400 -0.003 0.000 0.824 128 E CB -0.235 29.462 29.700 -0.004 0.000 0.756 128 E HN 0.538 nan 8.360 nan 0.000 0.477 129 A N 1.714 124.534 122.820 -0.000 0.000 1.902 129 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 129 A C 2.171 179.758 177.584 0.006 0.000 1.181 129 A CA 1.349 53.387 52.037 0.002 0.000 0.623 129 A CB -0.437 18.565 19.000 0.004 0.000 0.818 129 A HN 0.186 nan 8.150 nan 0.000 0.443 130 Q N -0.692 119.111 119.800 0.005 0.000 2.079 130 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 130 Q C 2.307 178.310 176.000 0.006 0.000 0.974 130 Q CA 1.638 57.444 55.803 0.006 0.000 0.840 130 Q CB -0.215 28.523 28.738 -0.001 0.000 0.898 130 Q HN 0.764 nan 8.270 nan 0.000 0.430 131 Q N 0.122 119.923 119.800 0.002 0.000 2.124 131 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 131 Q C 2.139 178.141 176.000 0.004 0.000 0.977 131 Q CA 1.255 57.058 55.803 0.001 0.000 0.850 131 Q CB -0.205 28.532 28.738 -0.002 0.000 0.901 131 Q HN 0.377 nan 8.270 nan 0.000 0.429 132 A N 0.896 123.718 122.820 0.003 0.000 1.902 132 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 132 A C 2.038 179.631 177.584 0.015 0.000 1.181 132 A CA 1.257 53.294 52.037 0.000 0.000 0.623 132 A CB -0.605 18.390 19.000 -0.007 0.000 0.818 132 A HN 0.359 nan 8.150 nan 0.000 0.443 133 L N 0.014 121.253 121.223 0.028 0.000 2.017 133 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 133 L C 2.216 179.130 176.870 0.074 0.000 1.073 133 L CA 1.768 56.646 54.840 0.064 0.000 0.745 133 L CB -0.492 41.602 42.059 0.059 0.000 0.894 133 L HN 0.434 nan 8.230 nan 0.000 0.432 134 I N -0.507 120.086 120.570 0.039 0.000 2.226 134 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 134 I C 2.444 178.580 176.117 0.032 0.000 1.100 134 I CA 1.016 62.334 61.300 0.029 0.000 1.374 134 I CB -0.476 37.530 38.000 0.010 0.000 1.057 134 I HN 0.304 nan 8.210 nan 0.000 0.413 135 E N 1.020 121.235 120.200 0.024 0.000 2.051 135 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 135 E C 2.356 178.976 176.600 0.033 0.000 0.991 135 E CA 1.569 57.978 56.400 0.016 0.000 0.799 135 E CB -0.373 29.328 29.700 0.002 0.000 0.748 135 E HN 0.513 nan 8.360 nan 0.000 0.449 136 A N 1.520 124.374 122.820 0.055 0.000 1.902 136 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 136 A C 2.441 180.185 177.584 0.268 0.000 1.181 136 A CA 2.209 54.300 52.037 0.090 0.000 0.623 136 A CB -0.631 18.382 19.000 0.023 0.000 0.818 136 A HN 0.273 nan 8.150 nan 0.000 0.443 137 A N -0.203 122.767 122.820 0.249 0.000 1.902 137 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 137 A C 2.098 179.703 177.584 0.036 0.000 1.181 137 A CA 1.829 53.940 52.037 0.124 0.000 0.623 137 A CB -0.450 18.563 19.000 0.021 0.000 0.818 137 A HN 0.556 nan 8.150 nan 0.000 0.443 138 K N -0.185 120.231 120.400 0.026 0.000 2.032 138 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 138 K C 1.989 178.575 176.600 -0.022 0.000 1.048 138 K CA 1.836 58.118 56.287 -0.009 0.000 0.927 138 K CB -0.181 32.313 32.500 -0.011 0.000 0.712 138 K HN 0.439 nan 8.250 nan 0.000 0.441 139 K N -0.394 120.006 120.400 -0.000 0.000 2.228 139 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 139 K C 2.110 178.675 176.600 -0.059 0.000 1.051 139 K CA 0.935 57.205 56.287 -0.030 0.000 0.960 139 K CB 0.113 32.600 32.500 -0.022 0.000 0.743 139 K HN 0.226 nan 8.250 nan 0.000 0.458 140 G N 0.708 109.520 108.800 0.021 0.000 2.511 140 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 140 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 140 G C 0.347 175.078 174.900 -0.281 0.000 1.133 140 G CA -0.066 45.017 45.100 -0.029 0.000 0.792 140 G HN 0.341 nan 8.290 nan 0.000 0.539 141 C N 1.628 120.819 119.300 -0.182 0.000 2.416 141 C HA 0.494 4.954 4.460 -0.000 0.000 0.355 141 C C 1.777 176.685 174.990 -0.136 0.000 1.211 141 C CA -1.143 57.793 59.018 -0.136 0.000 1.699 141 C CB -1.856 25.842 27.740 -0.070 0.000 2.310 141 C HN 0.407 nan 8.230 nan 0.000 0.539 142 F N 3.439 123.378 119.950 -0.018 0.000 2.087 142 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 142 F C 2.060 177.854 175.800 -0.011 0.000 1.100 142 F CA 1.900 59.894 58.000 -0.009 0.000 1.226 142 F CB -0.458 38.537 39.000 -0.009 0.000 0.983 142 F HN 0.576 nan 8.300 nan 0.000 0.479 143 L N -0.717 120.603 121.223 0.162 0.000 2.109 143 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 143 L C 2.424 179.310 176.870 0.027 0.000 1.086 143 L CA 1.171 56.064 54.840 0.089 0.000 0.760 143 L CB -0.717 41.369 42.059 0.045 0.000 0.910 143 L HN 0.163 nan 8.230 nan 0.000 0.437 144 E N 0.026 120.218 120.200 -0.014 0.000 2.051 144 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 144 E C 2.246 178.814 176.600 -0.052 0.000 0.991 144 E CA 1.042 57.408 56.400 -0.055 0.000 0.799 144 E CB -0.048 29.617 29.700 -0.058 0.000 0.748 144 E HN 0.473 nan 8.360 nan 0.000 0.449 145 Q N -0.020 119.759 119.800 -0.036 0.000 2.167 145 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 145 Q C 2.204 178.200 176.000 -0.006 0.000 0.970 145 Q CA 1.160 56.945 55.803 -0.031 0.000 0.855 145 Q CB -0.582 28.128 28.738 -0.046 0.000 0.911 145 Q HN 0.263 nan 8.270 nan 0.000 0.438 146 T N 1.672 116.240 114.554 0.024 0.000 2.674 146 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 146 T C 2.026 176.731 174.700 0.009 0.000 1.039 146 T CA 0.856 62.979 62.100 0.039 0.000 1.150 146 T CB -0.230 68.686 68.868 0.079 0.000 0.864 146 T HN 0.177 nan 8.240 nan 0.000 0.427 147 L N 0.695 121.905 121.223 -0.022 0.000 2.275 147 L HA 0.064 4.403 4.340 -0.000 0.000 0.215 147 L C 2.737 179.536 176.870 -0.119 0.000 1.119 147 L CA 0.883 55.667 54.840 -0.093 0.000 0.790 147 L CB -0.568 41.355 42.059 -0.226 0.000 0.919 147 L HN 0.345 nan 8.230 nan 0.000 0.443 148 G N -0.453 108.294 108.800 -0.088 0.000 2.848 148 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.208 148 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.208 148 G C 0.472 175.348 174.900 -0.040 0.000 1.152 148 G CA -0.019 45.037 45.100 -0.073 0.000 0.789 148 G HN 0.502 nan 8.290 nan 0.000 0.531 149 Q N -1.422 118.363 119.800 -0.025 0.000 2.456 149 Q HA 0.746 5.086 4.340 -0.000 0.000 0.283 149 Q C -0.814 175.188 176.000 0.003 0.000 1.084 149 Q CA -1.099 54.699 55.803 -0.008 0.000 0.801 149 Q CB 1.745 30.481 28.738 -0.003 0.000 1.434 149 Q HN 0.008 nan 8.270 nan 0.000 0.419 150 A N 2.216 125.042 122.820 0.010 0.000 2.425 150 A HA 0.376 4.696 4.320 -0.000 0.000 0.249 150 A C -0.623 176.973 177.584 0.020 0.000 1.084 150 A CA -0.373 51.675 52.037 0.019 0.000 0.781 150 A CB -0.003 19.010 19.000 0.021 0.000 1.019 150 A HN 0.726 nan 8.150 nan 0.000 0.490 151 N N 0.603 119.319 118.700 0.026 0.000 2.272 151 N HA 0.419 5.159 4.740 -0.000 0.000 0.305 151 N C -1.153 174.373 175.510 0.026 0.000 1.103 151 N CA -0.336 52.728 53.050 0.024 0.000 0.791 151 N CB 2.065 40.567 38.487 0.025 0.000 1.356 151 N HN 0.553 nan 8.380 nan 0.000 0.486 152 T N 1.682 116.247 114.554 0.018 0.000 2.767 152 T HA 0.480 4.830 4.350 -0.000 0.000 0.284 152 T C 0.482 175.183 174.700 0.002 0.000 0.973 152 T CA -0.324 61.788 62.100 0.021 0.000 0.996 152 T CB 0.502 69.380 68.868 0.017 0.000 0.927 152 T HN 0.255 nan 8.240 nan 0.000 0.456 153 I N 3.287 123.862 120.570 0.007 0.000 2.330 153 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 153 I C 0.596 176.640 176.117 -0.122 0.000 1.001 153 I CA -0.803 60.444 61.300 -0.089 0.000 1.193 153 I CB 1.247 39.177 38.000 -0.117 0.000 1.345 153 I HN 0.343 nan 8.210 nan 0.000 0.461 154 R N 5.805 126.211 120.500 -0.157 0.000 2.267 154 R HA 0.308 4.648 4.340 -0.000 0.000 0.319 154 R C -1.033 175.137 176.300 -0.216 0.000 1.067 154 R CA -0.392 55.649 56.100 -0.098 0.000 0.936 154 R CB 0.399 30.659 30.300 -0.068 0.000 1.006 154 R HN 0.541 nan 8.270 nan 0.000 0.452 155 H N 3.062 122.126 119.070 -0.010 0.000 2.457 155 H HA 0.484 5.040 4.556 -0.000 0.000 0.335 155 H C -0.325 175.013 175.328 0.015 0.000 1.115 155 H CA -0.543 55.503 56.048 -0.004 0.000 1.219 155 H CB 1.405 31.168 29.762 0.003 0.000 1.471 155 H HN 0.426 nan 8.280 nan 0.000 0.491 156 R N 1.544 122.128 120.500 0.140 0.000 2.795 156 R HA 0.487 4.827 4.340 -0.000 0.000 0.275 156 R C -1.481 174.986 176.300 0.279 0.000 0.981 156 R CA -1.307 54.903 56.100 0.184 0.000 0.917 156 R CB 2.489 32.880 30.300 0.151 0.000 1.202 156 R HN 0.334 nan 8.270 nan 0.000 0.469 157 L N 1.312 122.699 121.223 0.273 0.000 2.341 157 L HA 0.428 4.768 4.340 -0.000 0.000 0.278 157 L C -0.647 176.272 176.870 0.082 0.000 1.005 157 L CA -0.364 54.589 54.840 0.188 0.000 0.818 157 L CB 1.568 43.675 42.059 0.079 0.000 1.259 157 L HN 0.437 nan 8.230 nan 0.000 0.418 158 K N 3.690 124.014 120.400 -0.126 0.000 2.349 158 K HA 0.490 4.810 4.320 -0.000 0.000 0.288 158 K C -1.383 175.034 176.600 -0.305 0.000 1.058 158 K CA -0.286 55.633 56.287 -0.613 0.000 0.953 158 K CB 0.621 32.618 32.500 -0.839 0.000 0.997 158 K HN 0.570 nan 8.250 nan 0.000 0.477 159 V N 4.885 124.630 119.914 -0.281 0.000 2.349 159 V HA 0.332 4.452 4.120 -0.000 0.000 0.284 159 V C 0.811 176.809 176.094 -0.160 0.000 1.014 159 V CA 0.025 62.229 62.300 -0.159 0.000 0.826 159 V CB 0.519 32.286 31.823 -0.092 0.000 1.009 159 V HN 1.195 nan 8.190 nan 0.000 0.431 160 G N 4.928 113.646 108.800 -0.137 0.000 2.629 160 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.313 160 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.313 160 G C 0.435 175.250 174.900 -0.143 0.000 1.217 160 G CA 0.721 45.755 45.100 -0.111 0.000 0.994 160 G HN 0.610 nan 8.290 nan 0.000 0.549 161 D N 1.225 121.563 120.400 -0.105 0.000 2.328 161 D HA 0.342 4.982 4.640 -0.000 0.000 0.221 161 D C 0.937 177.181 176.300 -0.094 0.000 1.072 161 D CA 1.284 55.231 54.000 -0.089 0.000 0.850 161 D CB 0.545 41.321 40.800 -0.040 0.000 0.922 161 D HN 0.400 nan 8.370 nan 0.000 0.516 162 T N -1.026 113.437 114.554 -0.151 0.000 2.887 162 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 162 T C -1.583 172.974 174.700 -0.238 0.000 1.087 162 T CA -0.572 61.477 62.100 -0.085 0.000 1.009 162 T CB 0.995 69.856 68.868 -0.012 0.000 1.203 162 T HN -0.281 nan 8.240 nan 0.000 0.518 163 F N 2.476 122.426 119.950 0.001 0.000 2.467 163 F HA 0.595 5.122 4.527 0.000 0.000 0.336 163 F C 0.371 176.175 175.800 0.006 0.000 1.123 163 F CA -0.972 57.031 58.000 0.004 0.000 0.964 163 F CB 1.345 40.347 39.000 0.003 0.000 1.136 163 F HN 0.479 nan 8.300 nan 0.000 0.447 164 I N -0.637 120.030 120.570 0.161 0.000 2.707 164 I HA 0.589 4.759 4.170 -0.000 0.000 0.309 164 I C -0.456 175.730 176.117 0.115 0.000 1.001 164 I CA -0.943 60.419 61.300 0.104 0.000 1.129 164 I CB 1.365 39.395 38.000 0.049 0.000 1.308 164 I HN 0.280 nan 8.210 nan 0.000 0.466 165 D N 3.259 123.708 120.400 0.082 0.000 2.414 165 D HA 0.521 5.160 4.640 -0.000 0.000 0.242 165 D C -0.088 176.255 176.300 0.070 0.000 1.129 165 D CA 0.419 54.466 54.000 0.078 0.000 0.885 165 D CB 1.645 42.479 40.800 0.057 0.000 1.198 165 D HN 0.826 nan 8.370 nan 0.000 0.437 166 A N 0.000 122.870 122.820 0.084 0.000 2.254 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 166 A CA 0.000 52.068 52.037 0.052 0.000 0.836 166 A CB 0.000 19.039 19.000 0.065 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486