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 3i6x_1_D DATA FIRST_RESID 28 DATA SEQUENCE AEEMDERRRQ NVAYEYLCHL EEAKRWMEAC LGEDLPPTTE LEEGLRNGVY DATA SEQUENCE LAKLGNFFSP KVVSLKKIYD REQTRYKATG LHFRHTDNVI QWLNAMDEIG DATA SEQUENCE LPKIFYPETT DIYDRKNMPR CIYCIHALSL YLFKLGLAPQ IQDLYGKVDF DATA SEQUENCE TEEEINNMKT ELEK 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.588 177.584 0.007 0.000 1.274 28 A CA 0.000 52.041 52.037 0.006 0.000 0.836 28 A CB 0.000 19.003 19.000 0.005 0.000 0.831 29 E N -0.040 120.164 120.200 0.007 0.000 2.299 29 E HA 0.204 4.545 4.350 -0.016 0.000 0.193 29 E C 1.613 178.218 176.600 0.008 0.000 0.998 29 E CA 1.918 58.322 56.400 0.007 0.000 0.851 29 E CB -0.993 28.711 29.700 0.006 0.000 0.795 29 E HN 1.168 nan 8.360 nan 0.000 0.492 30 E N -0.989 119.216 120.200 0.008 0.000 2.481 30 E HA 0.336 4.676 4.350 -0.016 0.000 0.195 30 E C 2.224 178.832 176.600 0.012 0.000 1.047 30 E CA 1.308 57.714 56.400 0.010 0.000 0.867 30 E CB -1.101 28.604 29.700 0.008 0.000 0.858 30 E HN 0.841 nan 8.360 nan 0.000 0.513 31 M N 0.376 119.983 119.600 0.012 0.000 2.132 31 M HA 0.089 4.559 4.480 -0.016 0.000 0.263 31 M C 2.261 178.571 176.300 0.017 0.000 1.065 31 M CA 2.442 57.750 55.300 0.014 0.000 1.122 31 M CB -1.633 30.974 32.600 0.012 0.000 1.365 31 M HN 0.707 nan 8.290 nan 0.000 0.411 32 D N 0.126 120.535 120.400 0.015 0.000 2.352 32 D HA 0.371 5.002 4.640 -0.016 0.000 0.232 32 D C 1.474 177.785 176.300 0.018 0.000 1.055 32 D CA 1.551 55.561 54.000 0.016 0.000 0.891 32 D CB -0.797 40.011 40.800 0.013 0.000 0.897 32 D HN 0.883 nan 8.370 nan 0.000 0.529 33 E N -1.579 118.632 120.200 0.018 0.000 2.485 33 E HA 0.405 4.746 4.350 -0.016 0.000 0.213 33 E C 2.080 178.694 176.600 0.023 0.000 0.923 33 E CA 0.840 57.252 56.400 0.019 0.000 1.054 33 E CB -0.463 29.246 29.700 0.015 0.000 1.077 33 E HN 0.657 nan 8.360 nan 0.000 0.509 34 R N 0.477 120.992 120.500 0.024 0.000 2.146 34 R HA 0.283 4.613 4.340 -0.016 0.000 0.206 34 R C 2.253 178.576 176.300 0.038 0.000 1.049 34 R CA 1.234 57.350 56.100 0.026 0.000 1.029 34 R CB -0.558 29.754 30.300 0.020 0.000 0.949 34 R HN 0.270 nan 8.270 nan 0.000 0.471 35 R N 0.939 121.461 120.500 0.037 0.000 2.120 35 R HA -0.024 4.306 4.340 -0.016 0.000 0.234 35 R C 2.234 178.568 176.300 0.056 0.000 1.123 35 R CA 2.028 58.156 56.100 0.046 0.000 0.975 35 R CB -0.546 29.775 30.300 0.036 0.000 0.866 35 R HN 0.512 nan 8.270 nan 0.000 0.446 36 R N -0.508 120.020 120.500 0.047 0.000 2.092 36 R HA -0.126 4.205 4.340 -0.016 0.000 0.231 36 R C 2.038 178.377 176.300 0.064 0.000 1.119 36 R CA 1.627 57.756 56.100 0.048 0.000 0.970 36 R CB -0.159 30.162 30.300 0.035 0.000 0.864 36 R HN 0.202 nan 8.270 nan 0.000 0.440 37 Q N 0.390 120.228 119.800 0.063 0.000 2.084 37 Q HA -0.109 4.221 4.340 -0.016 0.000 0.202 37 Q C 1.689 177.762 176.000 0.122 0.000 0.978 37 Q CA 1.652 57.500 55.803 0.076 0.000 0.844 37 Q CB -0.198 28.572 28.738 0.052 0.000 0.898 37 Q HN 0.325 nan 8.270 nan 0.000 0.426 38 N N -0.776 117.998 118.700 0.124 0.000 2.084 38 N HA -0.140 4.590 4.740 -0.016 0.000 0.190 38 N C 1.644 177.288 175.510 0.224 0.000 1.030 38 N CA 1.532 54.696 53.050 0.190 0.000 0.849 38 N CB -0.030 38.549 38.487 0.153 0.000 1.012 38 N HN 0.131 nan 8.380 nan 0.000 0.423 39 V N 1.849 121.854 119.914 0.152 0.000 2.255 39 V HA -0.260 3.851 4.120 -0.016 0.000 0.247 39 V C 2.557 178.743 176.094 0.154 0.000 1.051 39 V CA 1.982 64.365 62.300 0.138 0.000 1.018 39 V CB -1.107 30.767 31.823 0.086 0.000 0.641 39 V HN 0.323 nan 8.190 nan 0.000 0.445 40 A N -0.721 122.179 122.820 0.133 0.000 1.892 40 A HA -0.326 3.984 4.320 -0.016 0.000 0.218 40 A C 2.192 179.826 177.584 0.084 0.000 1.188 40 A CA 2.480 54.587 52.037 0.116 0.000 0.631 40 A CB -0.918 18.134 19.000 0.086 0.000 0.822 40 A HN 0.679 nan 8.150 nan 0.000 0.447 41 Y N 1.043 121.358 120.300 0.026 0.000 2.145 41 Y HA -0.214 4.325 4.550 -0.017 0.000 0.286 41 Y C 2.244 178.155 175.900 0.018 0.000 1.145 41 Y CA 2.246 60.348 58.100 0.004 0.000 1.148 41 Y CB -0.443 38.049 38.460 0.053 0.000 0.981 41 Y HN 0.524 nan 8.280 nan 0.000 0.507 42 E N -1.193 118.988 120.200 -0.031 0.000 2.077 42 E HA -0.290 4.050 4.350 -0.016 0.000 0.193 42 E C 2.055 178.526 176.600 -0.216 0.000 0.989 42 E CA 1.556 57.885 56.400 -0.118 0.000 0.800 42 E CB -0.637 29.149 29.700 0.143 0.000 0.746 42 E HN 0.705 nan 8.360 nan 0.000 0.452 43 Y N 1.320 121.553 120.300 -0.112 0.000 2.181 43 Y HA -0.205 4.336 4.550 -0.015 0.000 0.288 43 Y C 2.099 177.904 175.900 -0.158 0.000 1.146 43 Y CA 0.807 58.895 58.100 -0.020 0.000 1.164 43 Y CB 0.080 38.543 38.460 0.006 0.000 0.982 43 Y HN -0.037 nan 8.280 nan 0.000 0.515 44 L N -1.088 119.894 121.223 -0.402 0.000 2.083 44 L HA -0.313 4.017 4.340 -0.016 0.000 0.209 44 L C 2.546 179.137 176.870 -0.465 0.000 1.083 44 L CA 1.155 55.577 54.840 -0.697 0.000 0.752 44 L CB -0.664 40.631 42.059 -1.273 0.000 0.899 44 L HN 0.399 nan 8.230 nan 0.000 0.433 45 C N -1.206 117.849 119.300 -0.408 0.000 2.446 45 C HA -0.145 4.305 4.460 -0.016 0.000 0.277 45 C C 2.775 177.700 174.990 -0.109 0.000 1.275 45 C CA 0.256 59.148 59.018 -0.210 0.000 1.727 45 C CB -1.118 26.404 27.740 -0.362 0.000 2.010 45 C HN 0.517 nan 8.230 nan 0.000 0.486 46 H N 0.609 119.671 119.070 -0.013 0.000 2.387 46 H HA -0.030 4.518 4.556 -0.014 0.000 0.299 46 H C 2.230 177.631 175.328 0.122 0.000 1.090 46 H CA 1.242 57.347 56.048 0.095 0.000 1.332 46 H CB -0.688 29.106 29.762 0.053 0.000 1.386 46 H HN 0.458 nan 8.280 nan 0.000 0.516 47 L N 0.359 121.552 121.223 -0.050 0.000 2.017 47 L HA -0.183 4.147 4.340 -0.016 0.000 0.208 47 L C 2.680 179.529 176.870 -0.036 0.000 1.073 47 L CA 1.541 56.292 54.840 -0.149 0.000 0.745 47 L CB -0.330 41.492 42.059 -0.396 0.000 0.894 47 L HN 0.191 nan 8.230 nan 0.000 0.432 48 E N 0.663 120.862 120.200 -0.001 0.000 2.085 48 E HA -0.258 4.082 4.350 -0.016 0.000 0.194 48 E C 1.943 178.576 176.600 0.055 0.000 0.994 48 E CA 1.633 58.070 56.400 0.061 0.000 0.801 48 E CB 0.018 29.815 29.700 0.162 0.000 0.743 48 E HN 0.435 nan 8.360 nan 0.000 0.453 49 E N -0.323 119.934 120.200 0.095 0.000 2.072 49 E HA -0.139 4.201 4.350 -0.016 0.000 0.191 49 E C 2.038 178.658 176.600 0.033 0.000 0.985 49 E CA 1.002 57.459 56.400 0.094 0.000 0.801 49 E CB -0.213 29.610 29.700 0.206 0.000 0.750 49 E HN 0.400 nan 8.360 nan 0.000 0.452 50 A N 1.752 124.575 122.820 0.004 0.000 1.898 50 A HA -0.234 4.076 4.320 -0.016 0.000 0.216 50 A C 2.075 179.685 177.584 0.045 0.000 1.181 50 A CA 1.674 53.693 52.037 -0.029 0.000 0.620 50 A CB -0.400 18.585 19.000 -0.025 0.000 0.819 50 A HN 0.104 nan 8.150 nan 0.000 0.442 51 K N -0.260 120.133 120.400 -0.011 0.000 2.009 51 K HA -0.190 4.120 4.320 -0.016 0.000 0.210 51 K C 2.250 178.812 176.600 -0.062 0.000 1.049 51 K CA 1.605 57.852 56.287 -0.067 0.000 0.929 51 K CB -0.240 32.215 32.500 -0.075 0.000 0.714 51 K HN 0.445 nan 8.250 nan 0.000 0.440 52 R N -0.677 119.814 120.500 -0.014 0.000 2.081 52 R HA -0.171 4.159 4.340 -0.016 0.000 0.235 52 R C 2.189 178.486 176.300 -0.005 0.000 1.131 52 R CA 1.706 57.795 56.100 -0.019 0.000 0.960 52 R CB -0.545 29.759 30.300 0.007 0.000 0.856 52 R HN 0.438 nan 8.270 nan 0.000 0.436 53 W N 1.643 122.862 121.300 -0.134 0.000 2.358 53 W HA -0.137 4.517 4.660 -0.010 0.000 0.303 53 W C 1.938 178.354 176.519 -0.172 0.000 1.208 53 W CA 1.404 58.663 57.345 -0.144 0.000 1.274 53 W CB -0.178 29.189 29.460 -0.154 0.000 1.138 53 W HN -0.066 nan 8.180 nan 0.000 0.515 54 M N 0.235 119.689 119.600 -0.243 0.000 2.117 54 M HA -0.218 4.252 4.480 -0.016 0.000 0.262 54 M C 1.970 177.990 176.300 -0.468 0.000 1.065 54 M CA 2.104 57.116 55.300 -0.480 0.000 1.114 54 M CB -0.681 31.770 32.600 -0.249 0.000 1.361 54 M HN 0.041 nan 8.290 nan 0.000 0.408 55 E N 0.426 120.435 120.200 -0.319 0.000 2.077 55 E HA -0.182 4.158 4.350 -0.016 0.000 0.193 55 E C 2.088 178.516 176.600 -0.287 0.000 0.989 55 E CA 1.336 57.576 56.400 -0.267 0.000 0.800 55 E CB -0.209 29.378 29.700 -0.189 0.000 0.746 55 E HN 0.519 nan 8.360 nan 0.000 0.452 56 A N 0.586 123.224 122.820 -0.305 0.000 1.933 56 A HA -0.205 4.105 4.320 -0.016 0.000 0.218 56 A C 2.369 179.702 177.584 -0.419 0.000 1.175 56 A CA 1.287 53.154 52.037 -0.284 0.000 0.628 56 A CB -0.734 18.137 19.000 -0.216 0.000 0.814 56 A HN 0.361 nan 8.150 nan 0.000 0.444 57 C N -1.069 117.789 119.300 -0.736 0.000 2.500 57 C HA 0.099 4.549 4.460 -0.016 0.000 0.279 57 C C 2.577 177.066 174.990 -0.835 0.000 1.288 57 C CA 0.794 59.120 59.018 -1.152 0.000 1.710 57 C CB -1.313 25.319 27.740 -1.847 0.000 2.052 57 C HN 0.612 nan 8.230 nan 0.000 0.488 58 L N 0.575 121.462 121.223 -0.560 0.000 2.240 58 L HA 0.133 4.464 4.340 -0.016 0.000 0.211 58 L C 2.005 178.778 176.870 -0.160 0.000 1.106 58 L CA 1.324 55.992 54.840 -0.286 0.000 0.793 58 L CB -0.865 41.072 42.059 -0.203 0.000 0.927 58 L HN 0.568 nan 8.230 nan 0.000 0.446 59 G N 1.087 109.783 108.800 -0.173 0.000 2.147 59 G HA2 -0.255 3.696 3.960 -0.016 0.000 0.244 59 G HA3 -0.255 3.696 3.960 -0.016 0.000 0.244 59 G C 0.034 174.890 174.900 -0.074 0.000 1.005 59 G CA 0.556 45.595 45.100 -0.102 0.000 0.713 59 G HN 0.582 nan 8.290 nan 0.000 0.515 60 E N -0.684 119.463 120.200 -0.088 0.000 2.433 60 E HA 0.598 4.938 4.350 -0.016 0.000 0.278 60 E C -1.584 174.962 176.600 -0.091 0.000 0.976 60 E CA -1.234 55.132 56.400 -0.056 0.000 0.793 60 E CB 1.055 30.751 29.700 -0.006 0.000 1.311 60 E HN -0.038 nan 8.360 nan 0.000 0.460 61 D N 0.577 120.935 120.400 -0.069 0.000 2.341 61 D HA 0.368 4.998 4.640 -0.016 0.000 0.245 61 D C -0.811 175.386 176.300 -0.172 0.000 1.106 61 D CA -0.025 53.913 54.000 -0.103 0.000 0.905 61 D CB 0.808 41.572 40.800 -0.061 0.000 1.202 61 D HN 0.187 nan 8.370 nan 0.000 0.426 62 L N 2.866 123.928 121.223 -0.268 0.000 2.313 62 L HA 0.491 4.821 4.340 -0.016 0.000 0.268 62 L C -2.009 174.716 176.870 -0.241 0.000 1.010 62 L CA -1.915 52.641 54.840 -0.473 0.000 0.814 62 L CB 1.128 42.823 42.059 -0.606 0.000 1.304 62 L HN 0.308 nan 8.230 nan 0.000 0.441 63 P HA 0.084 nan 4.420 nan 0.000 0.271 63 P C -2.685 174.570 177.300 -0.075 0.000 1.233 63 P CA -0.943 62.115 63.100 -0.070 0.000 0.795 63 P CB -0.571 31.120 31.700 -0.013 0.000 0.936 64 P HA -0.057 nan 4.420 nan 0.000 0.266 64 P C 1.430 178.714 177.300 -0.028 0.000 1.195 64 P CA 0.483 63.569 63.100 -0.022 0.000 0.768 64 P CB -0.078 31.622 31.700 -0.001 0.000 0.838 65 T N 1.097 115.645 114.554 -0.010 0.000 2.721 65 T HA -0.211 4.130 4.350 -0.016 0.000 0.268 65 T C 1.548 176.212 174.700 -0.059 0.000 1.038 65 T CA 2.464 64.550 62.100 -0.023 0.000 1.145 65 T CB -0.940 67.966 68.868 0.064 0.000 0.858 65 T HN 0.362 nan 8.240 nan 0.000 0.459 66 T N 1.283 115.823 114.554 -0.024 0.000 2.962 66 T HA -0.001 4.340 4.350 -0.016 0.000 0.270 66 T C 1.259 175.936 174.700 -0.038 0.000 1.088 66 T CA 1.298 63.372 62.100 -0.043 0.000 1.127 66 T CB -0.171 68.696 68.868 -0.001 0.000 0.883 66 T HN 0.684 nan 8.240 nan 0.000 0.493 67 E N -0.208 119.975 120.200 -0.028 0.000 2.603 67 E HA 0.240 4.581 4.350 -0.016 0.000 0.211 67 E C 1.278 177.863 176.600 -0.025 0.000 0.995 67 E CA -0.241 56.150 56.400 -0.014 0.000 0.990 67 E CB 0.230 29.934 29.700 0.007 0.000 1.036 67 E HN 0.162 nan 8.360 nan 0.000 0.475 68 L N 1.730 122.919 121.223 -0.057 0.000 2.046 68 L HA -0.183 4.148 4.340 -0.016 0.000 0.208 68 L C 1.956 178.790 176.870 -0.060 0.000 1.077 68 L CA 1.994 56.788 54.840 -0.077 0.000 0.747 68 L CB -0.083 41.910 42.059 -0.110 0.000 0.896 68 L HN 0.076 nan 8.230 nan 0.000 0.432 69 E N -0.730 119.439 120.200 -0.052 0.000 2.038 69 E HA -0.307 4.033 4.350 -0.016 0.000 0.195 69 E C 2.068 178.657 176.600 -0.018 0.000 1.000 69 E CA 1.502 57.886 56.400 -0.025 0.000 0.803 69 E CB -0.160 29.545 29.700 0.007 0.000 0.750 69 E HN 0.458 nan 8.360 nan 0.000 0.448 70 E N 0.304 120.502 120.200 -0.003 0.000 2.204 70 E HA -0.101 4.239 4.350 -0.016 0.000 0.195 70 E C 1.836 178.438 176.600 0.003 0.000 0.990 70 E CA 1.254 57.662 56.400 0.014 0.000 0.821 70 E CB -0.370 29.356 29.700 0.043 0.000 0.750 70 E HN 0.263 nan 8.360 nan 0.000 0.477 71 G N -0.506 108.293 108.800 -0.000 0.000 2.744 71 G HA2 -0.065 3.885 3.960 -0.016 0.000 0.211 71 G HA3 -0.065 3.885 3.960 -0.016 0.000 0.211 71 G C 1.223 176.113 174.900 -0.017 0.000 1.143 71 G CA 0.215 45.318 45.100 0.004 0.000 0.788 71 G HN 0.290 nan 8.290 nan 0.000 0.534 72 L N -0.784 120.405 121.223 -0.056 0.000 2.590 72 L HA 0.228 4.558 4.340 -0.016 0.000 0.227 72 L C 2.735 179.528 176.870 -0.127 0.000 1.099 72 L CA -0.262 54.536 54.840 -0.070 0.000 0.872 72 L CB -0.036 41.971 42.059 -0.087 0.000 1.088 72 L HN 0.043 nan 8.230 nan 0.000 0.479 73 R N 1.561 121.979 120.500 -0.136 0.000 2.119 73 R HA -0.218 4.113 4.340 -0.016 0.000 0.246 73 R C 1.588 177.804 176.300 -0.140 0.000 1.146 73 R CA 2.066 58.089 56.100 -0.127 0.000 0.962 73 R CB -0.662 29.557 30.300 -0.134 0.000 0.863 73 R HN 0.563 nan 8.270 nan 0.000 0.442 74 N N -0.499 117.975 118.700 -0.375 0.000 2.521 74 N HA -0.014 4.716 4.740 -0.016 0.000 0.188 74 N C 1.081 176.460 175.510 -0.219 0.000 1.146 74 N CA 0.984 53.759 53.050 -0.458 0.000 0.893 74 N CB -0.041 37.758 38.487 -1.146 0.000 0.975 74 N HN 0.311 nan 8.380 nan 0.000 0.451 75 G N -0.757 107.948 108.800 -0.158 0.000 2.205 75 G HA2 -0.357 3.594 3.960 -0.016 0.000 0.269 75 G HA3 -0.357 3.594 3.960 -0.016 0.000 0.269 75 G C 0.893 175.711 174.900 -0.138 0.000 0.977 75 G CA 0.703 45.742 45.100 -0.102 0.000 0.652 75 G HN 0.302 nan 8.290 nan 0.000 0.539 76 V N -0.560 119.208 119.914 -0.244 0.000 2.261 76 V HA -0.241 3.870 4.120 -0.016 0.000 0.246 76 V C 2.272 178.201 176.094 -0.274 0.000 1.047 76 V CA 2.610 64.741 62.300 -0.282 0.000 1.015 76 V CB -0.867 30.688 31.823 -0.447 0.000 0.642 76 V HN 0.571 nan 8.190 nan 0.000 0.446 77 Y N -0.139 120.058 120.300 -0.172 0.000 2.165 77 Y HA -0.212 4.328 4.550 -0.016 0.000 0.286 77 Y C 2.402 178.174 175.900 -0.213 0.000 1.155 77 Y CA 1.388 59.381 58.100 -0.179 0.000 1.164 77 Y CB -0.349 37.995 38.460 -0.193 0.000 0.978 77 Y HN 0.154 nan 8.280 nan 0.000 0.513 78 L N -0.680 120.446 121.223 -0.162 0.000 2.042 78 L HA -0.268 4.062 4.340 -0.016 0.000 0.210 78 L C 2.739 179.519 176.870 -0.151 0.000 1.076 78 L CA 1.094 55.676 54.840 -0.430 0.000 0.749 78 L CB -0.886 40.706 42.059 -0.777 0.000 0.893 78 L HN 0.237 nan 8.230 nan 0.000 0.432 79 A N 0.032 122.828 122.820 -0.039 0.000 1.933 79 A HA -0.211 4.099 4.320 -0.016 0.000 0.218 79 A C 2.332 179.927 177.584 0.017 0.000 1.175 79 A CA 1.630 53.693 52.037 0.042 0.000 0.628 79 A CB -0.328 18.684 19.000 0.021 0.000 0.814 79 A HN 0.332 nan 8.150 nan 0.000 0.444 80 K N -1.015 119.381 120.400 -0.006 0.000 2.097 80 K HA -0.068 4.243 4.320 -0.016 0.000 0.205 80 K C 1.869 178.496 176.600 0.044 0.000 1.050 80 K CA 1.186 57.479 56.287 0.010 0.000 0.938 80 K CB -0.307 32.200 32.500 0.012 0.000 0.718 80 K HN 0.376 nan 8.250 nan 0.000 0.442 81 L N 0.892 122.149 121.223 0.057 0.000 2.046 81 L HA -0.089 4.241 4.340 -0.016 0.000 0.208 81 L C 2.139 179.096 176.870 0.146 0.000 1.077 81 L CA 1.954 56.895 54.840 0.168 0.000 0.747 81 L CB -1.010 41.170 42.059 0.202 0.000 0.896 81 L HN 0.204 nan 8.230 nan 0.000 0.432 82 G N -0.777 108.044 108.800 0.036 0.000 2.446 82 G HA2 -0.421 3.529 3.960 -0.016 0.000 0.217 82 G HA3 -0.421 3.529 3.960 -0.016 0.000 0.217 82 G C 1.469 176.056 174.900 -0.522 0.000 1.168 82 G CA 1.006 45.849 45.100 -0.430 0.000 0.771 82 G HN 0.549 nan 8.290 nan 0.000 0.551 83 N N -0.121 118.473 118.700 -0.177 0.000 2.223 83 N HA -0.146 4.584 4.740 -0.016 0.000 0.185 83 N C 1.841 177.307 175.510 -0.072 0.000 1.016 83 N CA 1.350 54.334 53.050 -0.110 0.000 0.863 83 N CB -0.391 38.080 38.487 -0.027 0.000 0.983 83 N HN 0.284 nan 8.380 nan 0.000 0.429 84 F N 0.564 120.431 119.950 -0.139 0.000 2.126 84 F HA -0.126 4.390 4.527 -0.017 0.000 0.299 84 F C 1.526 177.365 175.800 0.065 0.000 1.096 84 F CA 1.724 59.709 58.000 -0.025 0.000 1.255 84 F CB -0.489 38.527 39.000 0.026 0.000 0.997 84 F HN 0.218 nan 8.300 nan 0.000 0.479 85 F N -2.095 117.804 119.950 -0.084 0.000 2.694 85 F HA 0.384 4.903 4.527 -0.014 0.000 0.292 85 F C 1.150 176.922 175.800 -0.047 0.000 1.121 85 F CA 0.304 58.202 58.000 -0.171 0.000 1.352 85 F CB -0.730 38.310 39.000 0.067 0.000 1.107 85 F HN -0.082 nan 8.300 nan 0.000 0.597 86 S N 3.039 118.560 115.700 -0.298 0.000 2.327 86 S HA 0.331 4.792 4.470 -0.016 0.000 0.203 86 S C -1.586 172.929 174.600 -0.142 0.000 1.326 86 S CA -1.330 56.797 58.200 -0.121 0.000 1.248 86 S CB -0.095 63.052 63.200 -0.088 0.000 1.199 86 S HN 0.011 nan 8.310 nan 0.000 0.422 87 P HA -0.186 nan 4.420 nan 0.000 0.216 87 P C 1.210 178.482 177.300 -0.046 0.000 1.150 87 P CA 0.972 64.027 63.100 -0.075 0.000 0.843 87 P CB 0.101 31.765 31.700 -0.059 0.000 0.787 88 K N -0.039 120.342 120.400 -0.031 0.000 2.519 88 K HA -0.037 4.273 4.320 -0.016 0.000 0.196 88 K C 1.367 177.960 176.600 -0.013 0.000 1.041 88 K CA 0.656 56.934 56.287 -0.015 0.000 0.954 88 K CB 0.009 32.508 32.500 -0.002 0.000 0.774 88 K HN 0.057 nan 8.250 nan 0.000 0.480 89 V N -0.275 119.624 119.914 -0.025 0.000 3.484 89 V HA 0.053 4.164 4.120 -0.016 0.000 0.252 89 V C -0.065 176.013 176.094 -0.027 0.000 1.282 89 V CA 0.068 62.357 62.300 -0.019 0.000 1.104 89 V CB 1.780 33.595 31.823 -0.012 0.000 0.868 89 V HN -0.119 nan 8.190 nan 0.000 0.457 90 V N 1.244 121.130 119.914 -0.048 0.000 2.325 90 V HA 0.405 4.516 4.120 -0.016 0.000 0.280 90 V C -0.002 176.073 176.094 -0.031 0.000 1.016 90 V CA -0.285 61.992 62.300 -0.038 0.000 0.818 90 V CB 1.339 33.128 31.823 -0.057 0.000 1.019 90 V HN 0.302 nan 8.190 nan 0.000 0.434 91 S N 4.371 120.061 115.700 -0.016 0.000 2.523 91 S HA 0.402 4.862 4.470 -0.016 0.000 0.275 91 S C 1.215 175.810 174.600 -0.009 0.000 1.281 91 S CA -0.557 57.635 58.200 -0.012 0.000 1.050 91 S CB 0.746 63.942 63.200 -0.006 0.000 0.937 91 S HN 0.602 nan 8.310 nan 0.000 0.492 92 L N 4.789 126.006 121.223 -0.010 0.000 2.079 92 L HA -0.122 4.208 4.340 -0.016 0.000 0.210 92 L C 2.433 179.296 176.870 -0.010 0.000 1.081 92 L CA 1.371 56.204 54.840 -0.011 0.000 0.752 92 L CB -0.378 41.674 42.059 -0.010 0.000 0.896 92 L HN 0.689 nan 8.230 nan 0.000 0.433 93 K N 0.175 120.571 120.400 -0.007 0.000 2.280 93 K HA -0.127 4.184 4.320 -0.016 0.000 0.202 93 K C 1.433 178.034 176.600 0.002 0.000 1.047 93 K CA 0.944 57.227 56.287 -0.006 0.000 0.942 93 K CB 0.051 32.548 32.500 -0.004 0.000 0.739 93 K HN 0.299 nan 8.250 nan 0.000 0.457 94 K N 0.546 120.950 120.400 0.007 0.000 2.410 94 K HA 0.190 4.500 4.320 -0.016 0.000 0.200 94 K C -0.035 176.585 176.600 0.034 0.000 1.023 94 K CA -0.020 56.278 56.287 0.019 0.000 1.149 94 K CB 0.411 32.919 32.500 0.014 0.000 0.859 94 K HN 0.078 nan 8.250 nan 0.000 0.514 95 I N 1.582 122.166 120.570 0.025 0.000 2.395 95 I HA 0.022 4.182 4.170 -0.016 0.000 0.289 95 I C -0.072 176.086 176.117 0.068 0.000 1.023 95 I CA -0.857 60.466 61.300 0.039 0.000 1.350 95 I CB 0.274 38.274 38.000 0.001 0.000 1.409 95 I HN 0.039 nan 8.210 nan 0.000 0.507 96 Y N 6.758 127.049 120.300 -0.015 0.000 2.436 96 Y HA 0.060 4.600 4.550 -0.017 0.000 0.336 96 Y C 0.628 176.543 175.900 0.025 0.000 1.049 96 Y CA -0.181 57.907 58.100 -0.021 0.000 1.294 96 Y CB 0.226 38.656 38.460 -0.051 0.000 1.179 96 Y HN 0.705 nan 8.280 nan 0.000 0.520 97 D N 3.559 123.597 120.400 -0.604 0.000 2.716 97 D HA -0.270 4.361 4.640 -0.016 0.000 0.239 97 D C 1.312 177.500 176.300 -0.186 0.000 1.125 97 D CA 1.195 54.926 54.000 -0.448 0.000 0.681 97 D CB -0.878 39.665 40.800 -0.428 0.000 1.070 97 D HN 0.899 nan 8.370 nan 0.000 0.432 98 R N 0.132 120.540 120.500 -0.153 0.000 2.170 98 R HA -0.191 4.139 4.340 -0.016 0.000 0.242 98 R C 1.023 177.242 176.300 -0.136 0.000 1.145 98 R CA 1.651 57.677 56.100 -0.124 0.000 0.984 98 R CB 0.148 30.396 30.300 -0.087 0.000 0.869 98 R HN 0.206 nan 8.270 nan 0.000 0.455 99 E N 0.071 120.202 120.200 -0.116 0.000 2.474 99 E HA -0.023 4.317 4.350 -0.016 0.000 0.195 99 E C 0.162 176.714 176.600 -0.079 0.000 1.039 99 E CA 0.106 56.452 56.400 -0.091 0.000 0.881 99 E CB 0.459 30.121 29.700 -0.063 0.000 0.970 99 E HN 0.362 nan 8.360 nan 0.000 0.486 100 Q N -0.585 119.164 119.800 -0.085 0.000 2.406 100 Q HA -0.251 4.080 4.340 -0.016 0.000 0.236 100 Q C 1.280 177.318 176.000 0.064 0.000 0.799 100 Q CA 1.209 57.010 55.803 -0.003 0.000 1.286 100 Q CB -2.387 26.325 28.738 -0.043 0.000 1.615 100 Q HN 0.482 nan 8.270 nan 0.000 0.621 101 T N -1.902 112.655 114.554 0.004 0.000 2.720 101 T HA -0.247 4.094 4.350 -0.016 0.000 0.268 101 T C 1.417 176.130 174.700 0.021 0.000 1.037 101 T CA 1.414 63.517 62.100 0.004 0.000 1.144 101 T CB -0.159 68.694 68.868 -0.024 0.000 0.864 101 T HN 0.396 nan 8.240 nan 0.000 0.444 102 R N 0.177 120.688 120.500 0.019 0.000 2.073 102 R HA -0.085 4.245 4.340 -0.016 0.000 0.234 102 R C 2.232 178.623 176.300 0.152 0.000 1.134 102 R CA 1.515 57.642 56.100 0.046 0.000 0.952 102 R CB -1.283 28.995 30.300 -0.038 0.000 0.850 102 R HN 0.583 nan 8.270 nan 0.000 0.433 103 Y N 1.200 121.570 120.300 0.117 0.000 2.114 103 Y HA -0.138 4.403 4.550 -0.016 0.000 0.284 103 Y C 1.599 177.533 175.900 0.056 0.000 1.143 103 Y CA 2.044 60.221 58.100 0.129 0.000 1.135 103 Y CB -0.117 38.339 38.460 -0.006 0.000 0.980 103 Y HN 0.037 nan 8.280 nan 0.000 0.499 104 K N -0.091 120.276 120.400 -0.055 0.000 2.152 104 K HA -0.162 4.149 4.320 -0.016 0.000 0.206 104 K C 2.262 178.783 176.600 -0.131 0.000 1.048 104 K CA 1.120 57.327 56.287 -0.133 0.000 0.933 104 K CB -0.318 32.179 32.500 -0.005 0.000 0.721 104 K HN 0.431 nan 8.250 nan 0.000 0.447 105 A N 0.498 123.279 122.820 -0.065 0.000 1.843 105 A HA -0.063 4.248 4.320 -0.016 0.000 0.213 105 A C 2.022 179.580 177.584 -0.043 0.000 1.202 105 A CA 1.617 53.629 52.037 -0.041 0.000 0.607 105 A CB -0.377 18.618 19.000 -0.008 0.000 0.847 105 A HN 0.195 nan 8.150 nan 0.000 0.445 106 T N -1.601 112.943 114.554 -0.016 0.000 2.985 106 T HA 0.484 4.825 4.350 -0.016 0.000 0.254 106 T C 0.846 175.547 174.700 0.002 0.000 1.021 106 T CA 0.993 63.102 62.100 0.015 0.000 0.957 106 T CB 0.486 69.404 68.868 0.084 0.000 1.047 106 T HN 1.489 nan 8.240 nan 0.000 0.511 107 G N 1.644 110.396 108.800 -0.080 0.000 2.500 107 G HA2 -0.074 3.877 3.960 -0.016 0.000 0.209 107 G HA3 -0.074 3.877 3.960 -0.016 0.000 0.209 107 G C -1.228 173.842 174.900 0.283 0.000 1.283 107 G CA -1.088 43.941 45.100 -0.119 0.000 0.960 107 G HN 0.200 nan 8.290 nan 0.000 0.528 108 L N 1.840 123.278 121.223 0.358 0.000 2.453 108 L HA 0.412 4.742 4.340 -0.016 0.000 0.272 108 L C 0.769 177.994 176.870 0.592 0.000 1.182 108 L CA 0.268 55.451 54.840 0.573 0.000 0.858 108 L CB 0.725 42.928 42.059 0.238 0.000 1.120 108 L HN 0.825 nan 8.230 nan 0.000 0.474 109 H N 2.800 122.274 119.070 0.674 0.000 2.690 109 H HA 0.065 4.611 4.556 -0.016 0.000 0.368 109 H C 0.379 175.874 175.328 0.277 0.000 1.150 109 H CA -0.607 55.632 56.048 0.319 0.000 1.174 109 H CB 1.471 31.281 29.762 0.080 0.000 1.684 109 H HN 0.531 nan 8.280 nan 0.000 0.538 110 F N 4.167 123.965 119.950 -0.253 0.000 2.184 110 F HA -0.203 4.314 4.527 -0.016 0.000 0.301 110 F C 2.328 178.040 175.800 -0.146 0.000 1.076 110 F CA 1.716 59.591 58.000 -0.209 0.000 1.295 110 F CB -0.041 38.797 39.000 -0.270 0.000 1.026 110 F HN 0.539 nan 8.300 nan 0.000 0.494 111 R N -0.805 119.647 120.500 -0.080 0.000 2.237 111 R HA -0.110 4.221 4.340 -0.016 0.000 0.219 111 R C 1.991 178.022 176.300 -0.448 0.000 1.080 111 R CA 1.356 57.106 56.100 -0.582 0.000 0.995 111 R CB -0.579 28.958 30.300 -1.272 0.000 0.875 111 R HN 0.500 nan 8.270 nan 0.000 0.462 112 H N -1.860 117.181 119.070 -0.048 0.000 2.456 112 H HA -0.058 4.488 4.556 -0.016 0.000 0.296 112 H C 1.530 176.810 175.328 -0.081 0.000 1.079 112 H CA 1.580 57.708 56.048 0.133 0.000 1.322 112 H CB 0.290 30.247 29.762 0.326 0.000 1.388 112 H HN 0.175 nan 8.280 nan 0.000 0.538 113 T N 0.086 114.468 114.554 -0.287 0.000 2.778 113 T HA -0.221 4.119 4.350 -0.016 0.000 0.269 113 T C 1.606 176.173 174.700 -0.221 0.000 1.050 113 T CA 1.772 63.628 62.100 -0.406 0.000 1.137 113 T CB -0.340 68.039 68.868 -0.816 0.000 0.860 113 T HN 0.498 nan 8.240 nan 0.000 0.468 114 D N 1.147 121.410 120.400 -0.228 0.000 2.149 114 D HA -0.120 4.510 4.640 -0.016 0.000 0.198 114 D C 2.031 178.325 176.300 -0.011 0.000 0.990 114 D CA 0.982 54.910 54.000 -0.119 0.000 0.839 114 D CB -0.178 40.550 40.800 -0.121 0.000 0.948 114 D HN 0.202 nan 8.370 nan 0.000 0.460 115 N N -0.025 118.696 118.700 0.035 0.000 2.084 115 N HA -0.134 4.596 4.740 -0.016 0.000 0.190 115 N C 2.037 177.609 175.510 0.105 0.000 1.030 115 N CA 1.057 54.149 53.050 0.071 0.000 0.849 115 N CB -0.576 37.955 38.487 0.074 0.000 1.012 115 N HN 0.174 nan 8.380 nan 0.000 0.423 116 V N 2.063 122.042 119.914 0.109 0.000 2.332 116 V HA -0.190 3.921 4.120 -0.016 0.000 0.248 116 V C 2.308 178.540 176.094 0.230 0.000 1.055 116 V CA 1.245 63.667 62.300 0.203 0.000 1.038 116 V CB -0.449 31.482 31.823 0.179 0.000 0.651 116 V HN 0.235 nan 8.190 nan 0.000 0.450 117 I N -0.460 120.177 120.570 0.111 0.000 2.286 117 I HA -0.300 3.860 4.170 -0.016 0.000 0.248 117 I C 2.657 178.820 176.117 0.077 0.000 1.115 117 I CA 1.492 62.837 61.300 0.075 0.000 1.392 117 I CB -0.373 37.638 38.000 0.018 0.000 1.065 117 I HN 0.404 nan 8.210 nan 0.000 0.418 118 Q N -0.537 119.317 119.800 0.091 0.000 2.084 118 Q HA -0.262 4.068 4.340 -0.016 0.000 0.202 118 Q C 2.020 178.091 176.000 0.119 0.000 0.978 118 Q CA 1.910 57.759 55.803 0.078 0.000 0.844 118 Q CB -0.330 28.447 28.738 0.065 0.000 0.898 118 Q HN 0.610 nan 8.270 nan 0.000 0.426 119 W N 1.535 122.825 121.300 -0.017 0.000 2.355 119 W HA -0.160 4.489 4.660 -0.017 0.000 0.309 119 W C 1.523 178.039 176.519 -0.006 0.000 1.206 119 W CA 1.221 58.566 57.345 -0.001 0.000 1.284 119 W CB -0.427 29.051 29.460 0.030 0.000 1.145 119 W HN 0.019 nan 8.180 nan 0.000 0.502 120 L N 0.953 122.084 121.223 -0.153 0.000 2.012 120 L HA -0.311 4.019 4.340 -0.016 0.000 0.210 120 L C 2.366 179.094 176.870 -0.237 0.000 1.073 120 L CA 1.729 56.319 54.840 -0.417 0.000 0.748 120 L CB -1.136 40.835 42.059 -0.147 0.000 0.891 120 L HN 0.045 nan 8.230 nan 0.000 0.431 121 N N 0.167 118.827 118.700 -0.067 0.000 2.223 121 N HA -0.147 4.583 4.740 -0.016 0.000 0.185 121 N C 1.853 177.360 175.510 -0.004 0.000 1.016 121 N CA 1.433 54.478 53.050 -0.008 0.000 0.863 121 N CB -0.256 38.239 38.487 0.012 0.000 0.983 121 N HN 0.345 nan 8.380 nan 0.000 0.429 122 A N 1.491 124.292 122.820 -0.031 0.000 1.877 122 A HA -0.093 4.217 4.320 -0.016 0.000 0.216 122 A C 2.332 180.053 177.584 0.227 0.000 1.186 122 A CA 1.315 53.358 52.037 0.011 0.000 0.620 122 A CB -0.527 18.369 19.000 -0.173 0.000 0.822 122 A HN 0.173 nan 8.150 nan 0.000 0.443 123 M N -0.648 118.997 119.600 0.074 0.000 2.159 123 M HA -0.161 4.309 4.480 -0.016 0.000 0.263 123 M C 1.992 178.350 176.300 0.097 0.000 1.063 123 M CA 1.867 57.163 55.300 -0.006 0.000 1.110 123 M CB -0.488 31.756 32.600 -0.592 0.000 1.374 123 M HN 0.549 nan 8.290 nan 0.000 0.411 124 D N 0.429 120.902 120.400 0.121 0.000 2.144 124 D HA -0.203 4.427 4.640 -0.016 0.000 0.200 124 D C 1.794 178.173 176.300 0.130 0.000 0.978 124 D CA 1.411 55.525 54.000 0.191 0.000 0.833 124 D CB 0.102 41.006 40.800 0.174 0.000 0.961 124 D HN 0.320 nan 8.370 nan 0.000 0.470 125 E N 1.245 121.521 120.200 0.126 0.000 2.051 125 E HA -0.172 4.168 4.350 -0.016 0.000 0.192 125 E C 2.305 178.999 176.600 0.157 0.000 0.991 125 E CA 1.535 58.008 56.400 0.121 0.000 0.799 125 E CB -0.751 29.014 29.700 0.108 0.000 0.748 125 E HN 0.603 nan 8.360 nan 0.000 0.449 126 I N -3.659 117.047 120.570 0.226 0.000 3.291 126 I HA 0.337 4.497 4.170 -0.016 0.000 0.279 126 I C 1.511 177.803 176.117 0.291 0.000 1.294 126 I CA 0.772 62.235 61.300 0.270 0.000 1.428 126 I CB -0.043 38.171 38.000 0.358 0.000 1.070 126 I HN 0.257 nan 8.210 nan 0.000 0.478 127 G N 1.486 110.382 108.800 0.160 0.000 2.179 127 G HA2 -0.235 3.715 3.960 -0.016 0.000 0.220 127 G HA3 -0.235 3.715 3.960 -0.016 0.000 0.220 127 G C -0.034 174.730 174.900 -0.226 0.000 0.990 127 G CA -0.016 45.134 45.100 0.084 0.000 0.646 127 G HN 0.341 nan 8.290 nan 0.000 0.517 128 L N 2.741 123.729 121.223 -0.392 0.000 2.584 128 L HA 0.473 4.804 4.340 -0.016 0.000 0.272 128 L C -1.653 175.176 176.870 -0.068 0.000 1.195 128 L CA -1.246 53.291 54.840 -0.504 0.000 0.920 128 L CB 0.049 41.961 42.059 -0.244 0.000 1.173 128 L HN -0.020 nan 8.230 nan 0.000 0.489 129 P HA 0.044 nan 4.420 nan 0.000 0.264 129 P C -0.101 177.031 177.300 -0.279 0.000 1.193 129 P CA 0.048 63.081 63.100 -0.112 0.000 0.763 129 P CB 0.556 32.221 31.700 -0.058 0.000 0.810 130 K N 2.930 122.946 120.400 -0.639 0.000 2.211 130 K HA -0.132 4.178 4.320 -0.016 0.000 0.204 130 K C 1.690 177.907 176.600 -0.638 0.000 1.047 130 K CA 0.930 56.530 56.287 -1.144 0.000 0.935 130 K CB -0.667 31.349 32.500 -0.805 0.000 0.728 130 K HN 0.454 nan 8.250 nan 0.000 0.452 131 I N 0.122 120.377 120.570 -0.524 0.000 2.502 131 I HA -0.284 3.876 4.170 -0.016 0.000 0.258 131 I C 0.913 176.790 176.117 -0.400 0.000 1.172 131 I CA 1.339 62.344 61.300 -0.491 0.000 1.430 131 I CB 0.062 37.679 38.000 -0.639 0.000 1.086 131 I HN 0.123 nan 8.210 nan 0.000 0.440 132 F N -0.720 119.243 119.950 0.021 0.000 2.743 132 F HA 0.030 4.544 4.527 -0.022 0.000 0.297 132 F C 0.433 176.400 175.800 0.280 0.000 1.131 132 F CA -0.551 57.538 58.000 0.148 0.000 1.426 132 F CB -0.241 38.843 39.000 0.139 0.000 1.116 132 F HN -0.082 nan 8.300 nan 0.000 0.583 133 Y N 3.311 123.660 120.300 0.083 0.000 2.526 133 Y HA 0.164 4.705 4.550 -0.015 0.000 0.330 133 Y C -1.746 174.204 175.900 0.084 0.000 1.156 133 Y CA -3.946 54.173 58.100 0.031 0.000 1.419 133 Y CB -0.805 37.627 38.460 -0.047 0.000 1.250 133 Y HN -0.105 nan 8.280 nan 0.000 0.540 134 P HA 0.232 nan 4.420 nan 0.000 0.280 134 P C -0.868 176.561 177.300 0.215 0.000 1.272 134 P CA -0.651 62.595 63.100 0.244 0.000 0.819 134 P CB 1.580 33.448 31.700 0.280 0.000 1.122 135 E N -0.699 119.605 120.200 0.173 0.000 2.283 135 E HA 0.166 4.507 4.350 -0.016 0.000 0.271 135 E C 1.101 177.801 176.600 0.166 0.000 1.031 135 E CA -0.454 56.036 56.400 0.150 0.000 0.868 135 E CB 0.444 30.214 29.700 0.116 0.000 1.094 135 E HN 0.328 nan 8.360 nan 0.000 0.401 136 T N 0.727 115.371 114.554 0.150 0.000 2.653 136 T HA -0.253 4.087 4.350 -0.016 0.000 0.268 136 T C 1.893 176.707 174.700 0.190 0.000 1.035 136 T CA 2.094 64.287 62.100 0.156 0.000 1.154 136 T CB -0.242 68.681 68.868 0.092 0.000 0.862 136 T HN 0.566 nan 8.240 nan 0.000 0.441 137 T N 1.168 115.825 114.554 0.173 0.000 2.833 137 T HA -0.148 4.192 4.350 -0.016 0.000 0.269 137 T C 1.587 176.385 174.700 0.164 0.000 1.054 137 T CA 1.395 63.611 62.100 0.194 0.000 1.135 137 T CB -0.574 68.384 68.868 0.151 0.000 0.869 137 T HN 0.295 nan 8.240 nan 0.000 0.466 138 D N 0.712 121.197 120.400 0.142 0.000 2.182 138 D HA -0.074 4.556 4.640 -0.016 0.000 0.201 138 D C 1.915 178.282 176.300 0.113 0.000 0.986 138 D CA 1.462 55.532 54.000 0.118 0.000 0.847 138 D CB -0.144 40.731 40.800 0.124 0.000 0.942 138 D HN 0.653 nan 8.370 nan 0.000 0.467 139 I N -2.409 118.248 120.570 0.144 0.000 2.947 139 I HA -0.006 4.155 4.170 -0.016 0.000 0.263 139 I C 2.209 178.394 176.117 0.113 0.000 1.130 139 I CA 0.340 61.707 61.300 0.112 0.000 1.448 139 I CB -0.494 37.574 38.000 0.113 0.000 1.222 139 I HN -0.196 nan 8.210 nan 0.000 0.453 140 Y N 2.189 122.523 120.300 0.057 0.000 2.097 140 Y HA -0.188 4.352 4.550 -0.017 0.000 0.282 140 Y C 1.613 177.555 175.900 0.070 0.000 1.152 140 Y CA 2.208 60.343 58.100 0.059 0.000 1.136 140 Y CB -0.329 38.174 38.460 0.072 0.000 0.975 140 Y HN 0.271 nan 8.280 nan 0.000 0.498 141 D N 0.043 120.484 120.400 0.069 0.000 2.328 141 D HA 0.004 4.634 4.640 -0.016 0.000 0.221 141 D C 0.611 176.906 176.300 -0.009 0.000 1.072 141 D CA 0.383 54.377 54.000 -0.011 0.000 0.850 141 D CB -0.140 40.727 40.800 0.111 0.000 0.922 141 D HN 0.306 nan 8.370 nan 0.000 0.516 142 R N 0.904 121.403 120.500 -0.001 0.000 3.502 142 R HA -0.258 4.072 4.340 -0.016 0.000 0.266 142 R C 1.083 177.398 176.300 0.025 0.000 1.077 142 R CA 0.697 56.803 56.100 0.009 0.000 0.718 142 R CB -1.327 28.965 30.300 -0.012 0.000 1.120 142 R HN 0.104 nan 8.270 nan 0.000 0.457 143 K N 0.090 120.517 120.400 0.045 0.000 2.155 143 K HA -0.084 4.227 4.320 -0.016 0.000 0.203 143 K C 0.379 177.000 176.600 0.036 0.000 1.052 143 K CA 1.475 57.789 56.287 0.044 0.000 0.948 143 K CB 0.121 32.658 32.500 0.061 0.000 0.728 143 K HN 0.287 nan 8.250 nan 0.000 0.448 144 N N 0.119 118.843 118.700 0.040 0.000 2.732 144 N HA 0.019 4.749 4.740 -0.016 0.000 0.230 144 N C -0.153 175.369 175.510 0.019 0.000 1.487 144 N CA -0.067 52.998 53.050 0.024 0.000 0.765 144 N CB 0.364 38.874 38.487 0.039 0.000 1.384 144 N HN -0.044 nan 8.380 nan 0.000 0.530 145 M N 1.692 121.301 119.600 0.015 0.000 2.149 145 M HA 0.164 4.635 4.480 -0.016 0.000 0.261 145 M C -1.179 175.112 176.300 -0.015 0.000 1.064 145 M CA 1.578 56.894 55.300 0.026 0.000 1.102 145 M CB -0.787 31.842 32.600 0.049 0.000 1.369 145 M HN 0.203 nan 8.290 nan 0.000 0.408 146 P HA -0.188 nan 4.420 nan 0.000 0.216 146 P C 1.330 178.280 177.300 -0.583 0.000 1.150 146 P CA 1.432 64.279 63.100 -0.423 0.000 0.843 146 P CB -0.236 31.121 31.700 -0.571 0.000 0.787 147 R N -0.867 119.516 120.500 -0.195 0.000 2.105 147 R HA -0.171 4.159 4.340 -0.016 0.000 0.239 147 R C 2.239 178.604 176.300 0.109 0.000 1.135 147 R CA 1.624 57.744 56.100 0.034 0.000 0.967 147 R CB -1.100 29.271 30.300 0.118 0.000 0.861 147 R HN 0.212 nan 8.270 nan 0.000 0.442 148 C N 0.246 119.597 119.300 0.085 0.000 2.446 148 C HA -0.023 4.428 4.460 -0.016 0.000 0.277 148 C C 2.516 177.603 174.990 0.162 0.000 1.275 148 C CA 0.209 59.334 59.018 0.178 0.000 1.727 148 C CB -0.838 26.966 27.740 0.106 0.000 2.010 148 C HN 0.524 nan 8.230 nan 0.000 0.486 149 I N 0.627 121.227 120.570 0.050 0.000 2.179 149 I HA -0.139 4.021 4.170 -0.016 0.000 0.242 149 I C 2.389 178.672 176.117 0.276 0.000 1.088 149 I CA 1.856 63.229 61.300 0.122 0.000 1.357 149 I CB -1.973 36.091 38.000 0.106 0.000 1.051 149 I HN 0.324 nan 8.210 nan 0.000 0.409 150 Y N 0.526 120.948 120.300 0.204 0.000 2.165 150 Y HA -0.257 4.290 4.550 -0.005 0.000 0.286 150 Y C 3.049 179.034 175.900 0.142 0.000 1.155 150 Y CA 0.899 59.073 58.100 0.123 0.000 1.164 150 Y CB -1.687 36.827 38.460 0.090 0.000 0.978 150 Y HN 0.281 nan 8.280 nan 0.000 0.513 151 C N -0.022 119.494 119.300 0.360 0.000 2.432 151 C HA -0.139 4.311 4.460 -0.016 0.000 0.277 151 C C 2.709 177.842 174.990 0.237 0.000 1.249 151 C CA 0.480 59.683 59.018 0.308 0.000 1.725 151 C CB -1.404 26.578 27.740 0.403 0.000 2.028 151 C HN 0.441 nan 8.230 nan 0.000 0.477 152 I N 0.670 121.413 120.570 0.287 0.000 2.118 152 I HA -0.210 3.950 4.170 -0.016 0.000 0.241 152 I C 2.496 178.549 176.117 -0.106 0.000 1.070 152 I CA 1.930 63.339 61.300 0.181 0.000 1.327 152 I CB -1.905 36.171 38.000 0.126 0.000 1.034 152 I HN 0.521 nan 8.210 nan 0.000 0.405 153 H N 0.529 119.543 119.070 -0.092 0.000 2.319 153 H HA -0.139 4.408 4.556 -0.015 0.000 0.297 153 H C 2.202 177.362 175.328 -0.281 0.000 1.097 153 H CA 1.900 57.820 56.048 -0.213 0.000 1.285 153 H CB 0.032 29.724 29.762 -0.116 0.000 1.368 153 H HN 0.350 nan 8.280 nan 0.000 0.495 154 A N 1.024 123.747 122.820 -0.162 0.000 1.930 154 A HA -0.124 4.186 4.320 -0.016 0.000 0.217 154 A C 2.500 179.919 177.584 -0.276 0.000 1.175 154 A CA 1.221 53.021 52.037 -0.394 0.000 0.627 154 A CB -0.684 17.756 19.000 -0.934 0.000 0.815 154 A HN 0.315 nan 8.150 nan 0.000 0.443 155 L N -0.391 120.720 121.223 -0.186 0.000 2.083 155 L HA -0.083 4.247 4.340 -0.016 0.000 0.209 155 L C 2.464 179.249 176.870 -0.141 0.000 1.083 155 L CA 2.528 57.306 54.840 -0.103 0.000 0.752 155 L CB -0.764 41.306 42.059 0.018 0.000 0.899 155 L HN 0.299 nan 8.230 nan 0.000 0.433 156 S N -0.853 114.569 115.700 -0.463 0.000 2.356 156 S HA -0.169 4.291 4.470 -0.016 0.000 0.223 156 S C 1.962 176.410 174.600 -0.253 0.000 1.032 156 S CA 1.555 59.288 58.200 -0.777 0.000 1.005 156 S CB -0.555 61.779 63.200 -1.443 0.000 0.867 156 S HN 0.492 nan 8.310 nan 0.000 0.449 157 L N 0.635 121.750 121.223 -0.180 0.000 2.046 157 L HA -0.029 4.301 4.340 -0.016 0.000 0.208 157 L C 1.975 178.903 176.870 0.096 0.000 1.077 157 L CA 2.042 56.876 54.840 -0.009 0.000 0.747 157 L CB -1.191 40.842 42.059 -0.044 0.000 0.896 157 L HN 0.510 nan 8.230 nan 0.000 0.432 158 Y N -0.978 119.278 120.300 -0.073 0.000 2.163 158 Y HA -0.205 4.335 4.550 -0.017 0.000 0.288 158 Y C 2.263 178.162 175.900 -0.002 0.000 1.136 158 Y CA 1.679 59.754 58.100 -0.042 0.000 1.147 158 Y CB -0.224 38.193 38.460 -0.071 0.000 0.987 158 Y HN 0.177 nan 8.280 nan 0.000 0.509 159 L N -0.672 120.617 121.223 0.109 0.000 2.046 159 L HA -0.200 4.130 4.340 -0.016 0.000 0.208 159 L C 2.273 179.222 176.870 0.132 0.000 1.077 159 L CA 1.607 56.505 54.840 0.098 0.000 0.747 159 L CB -1.646 40.579 42.059 0.277 0.000 0.896 159 L HN 0.355 nan 8.230 nan 0.000 0.432 160 F N 0.543 120.511 119.950 0.030 0.000 2.134 160 F HA -0.210 4.306 4.527 -0.019 0.000 0.299 160 F C 2.291 178.076 175.800 -0.024 0.000 1.097 160 F CA 1.523 59.544 58.000 0.035 0.000 1.264 160 F CB -0.245 38.764 39.000 0.016 0.000 1.001 160 F HN -0.037 nan 8.300 nan 0.000 0.479 161 K N 0.512 120.784 120.400 -0.214 0.000 2.283 161 K HA -0.009 4.301 4.320 -0.016 0.000 0.202 161 K C 1.918 178.329 176.600 -0.314 0.000 1.048 161 K CA 0.877 56.963 56.287 -0.334 0.000 0.948 161 K CB -0.550 31.834 32.500 -0.192 0.000 0.742 161 K HN 0.386 nan 8.250 nan 0.000 0.458 162 L N -0.262 120.790 121.223 -0.286 0.000 2.592 162 L HA 0.141 4.471 4.340 -0.016 0.000 0.227 162 L C 0.720 177.496 176.870 -0.157 0.000 1.127 162 L CA 0.127 54.822 54.840 -0.241 0.000 0.884 162 L CB -0.159 41.728 42.059 -0.286 0.000 1.065 162 L HN 0.217 nan 8.230 nan 0.000 0.457 163 G N 1.018 109.719 108.800 -0.165 0.000 2.314 163 G HA2 -0.276 3.674 3.960 -0.016 0.000 0.292 163 G HA3 -0.276 3.674 3.960 -0.016 0.000 0.292 163 G C 0.465 175.367 174.900 0.003 0.000 1.059 163 G CA 0.312 45.358 45.100 -0.090 0.000 0.982 163 G HN 0.389 nan 8.290 nan 0.000 0.505 164 L N -1.242 120.017 121.223 0.061 0.000 2.817 164 L HA 0.639 4.969 4.340 -0.016 0.000 0.248 164 L C 1.170 178.179 176.870 0.232 0.000 1.133 164 L CA 0.715 55.603 54.840 0.079 0.000 0.935 164 L CB 0.350 42.436 42.059 0.045 0.000 1.266 164 L HN 0.679 nan 8.230 nan 0.000 0.535 165 A N -0.069 122.977 122.820 0.377 0.000 2.612 165 A HA 0.718 5.029 4.320 -0.016 0.000 0.293 165 A C -2.781 175.123 177.584 0.533 0.000 1.075 165 A CA -0.919 51.452 52.037 0.556 0.000 0.680 165 A CB 0.964 20.435 19.000 0.785 0.000 1.279 165 A HN -0.215 nan 8.150 nan 0.000 0.411 166 P HA 0.161 nan 4.420 nan 0.000 0.272 166 P C -0.632 176.834 177.300 0.276 0.000 1.240 166 P CA -0.135 63.167 63.100 0.337 0.000 0.791 166 P CB 0.558 32.373 31.700 0.192 0.000 0.978 167 Q N 1.071 120.752 119.800 -0.198 0.000 2.352 167 Q HA 0.242 4.572 4.340 -0.016 0.000 0.260 167 Q C -0.047 175.791 176.000 -0.269 0.000 0.976 167 Q CA -0.450 54.892 55.803 -0.767 0.000 0.881 167 Q CB 0.447 28.335 28.738 -1.417 0.000 1.235 167 Q HN 0.439 nan 8.270 nan 0.000 0.419 168 I N 2.566 122.930 120.570 -0.344 0.000 2.882 168 I HA 0.005 4.166 4.170 -0.016 0.000 0.286 168 I C -0.059 175.979 176.117 -0.132 0.000 1.139 168 I CA -0.171 60.993 61.300 -0.226 0.000 1.379 168 I CB 0.820 38.548 38.000 -0.454 0.000 1.410 168 I HN 0.776 nan 8.210 nan 0.000 0.594 169 Q N 3.483 123.262 119.800 -0.035 0.000 2.237 169 Q HA 0.280 4.610 4.340 -0.016 0.000 0.219 169 Q C -1.243 174.775 176.000 0.029 0.000 0.999 169 Q CA -0.568 55.230 55.803 -0.009 0.000 0.959 169 Q CB 0.762 29.509 28.738 0.015 0.000 1.173 169 Q HN 0.484 nan 8.270 nan 0.000 0.527 170 D N 0.202 120.628 120.400 0.043 0.000 2.620 170 D HA 0.297 4.927 4.640 -0.016 0.000 0.252 170 D C -0.962 175.389 176.300 0.086 0.000 1.207 170 D CA -0.350 53.702 54.000 0.086 0.000 0.884 170 D CB 0.739 41.583 40.800 0.073 0.000 1.262 170 D HN 0.466 nan 8.370 nan 0.000 0.552 171 L N 4.015 125.298 121.223 0.099 0.000 3.168 171 L HA 0.199 4.529 4.340 -0.016 0.000 0.277 171 L C 1.147 178.063 176.870 0.076 0.000 1.245 171 L CA -0.592 54.288 54.840 0.066 0.000 1.035 171 L CB -0.079 41.999 42.059 0.031 0.000 1.399 171 L HN 0.427 nan 8.230 nan 0.000 0.580 172 Y N 2.159 122.472 120.300 0.022 0.000 2.132 172 Y HA -0.286 4.257 4.550 -0.011 0.000 0.280 172 Y C 1.900 177.912 175.900 0.187 0.000 1.193 172 Y CA 2.053 60.181 58.100 0.046 0.000 1.157 172 Y CB -0.017 38.479 38.460 0.061 0.000 0.966 172 Y HN 0.170 nan 8.280 nan 0.000 0.511 173 G N -2.062 106.703 108.800 -0.059 0.000 3.079 173 G HA2 0.039 3.989 3.960 -0.016 0.000 0.233 173 G HA3 0.039 3.989 3.960 -0.016 0.000 0.233 173 G C 1.205 176.078 174.900 -0.044 0.000 1.062 173 G CA -0.105 44.920 45.100 -0.125 0.000 0.809 173 G HN 0.246 nan 8.290 nan 0.000 0.535 174 K N 0.034 120.425 120.400 -0.015 0.000 2.426 174 K HA 0.330 4.640 4.320 -0.016 0.000 0.193 174 K C 0.228 176.790 176.600 -0.063 0.000 1.028 174 K CA 0.157 56.426 56.287 -0.030 0.000 1.047 174 K CB 0.950 33.441 32.500 -0.016 0.000 0.821 174 K HN 0.164 nan 8.250 nan 0.000 0.513 175 V N 1.488 121.362 119.914 -0.066 0.000 2.555 175 V HA 0.286 4.396 4.120 -0.016 0.000 0.302 175 V C -0.692 175.292 176.094 -0.183 0.000 1.038 175 V CA -0.957 61.236 62.300 -0.178 0.000 0.887 175 V CB 1.972 33.670 31.823 -0.209 0.000 0.991 175 V HN 0.105 nan 8.190 nan 0.000 0.434 176 D N 2.361 122.535 120.400 -0.377 0.000 2.423 176 D HA 0.669 5.299 4.640 -0.016 0.000 0.235 176 D C -1.247 174.678 176.300 -0.624 0.000 1.011 176 D CA -0.049 53.796 54.000 -0.259 0.000 0.963 176 D CB 2.638 43.360 40.800 -0.131 0.000 1.349 176 D HN 0.276 nan 8.370 nan 0.000 0.508 177 F N -0.414 119.592 119.950 0.093 0.000 2.613 177 F HA 0.236 4.753 4.527 -0.016 0.000 0.310 177 F C 0.870 176.693 175.800 0.038 0.000 1.085 177 F CA -0.977 57.058 58.000 0.057 0.000 0.945 177 F CB 1.552 40.595 39.000 0.072 0.000 1.298 177 F HN 0.088 nan 8.300 nan 0.000 0.455 178 T N -2.517 112.162 114.554 0.208 0.000 2.795 178 T HA 0.080 4.420 4.350 -0.016 0.000 0.314 178 T C 0.958 175.728 174.700 0.117 0.000 1.069 178 T CA -0.231 61.938 62.100 0.116 0.000 1.071 178 T CB 1.025 69.942 68.868 0.082 0.000 0.988 178 T HN 0.861 nan 8.240 nan 0.000 0.543 179 E N 0.070 120.312 120.200 0.071 0.000 2.110 179 E HA -0.204 4.136 4.350 -0.016 0.000 0.193 179 E C 1.952 178.585 176.600 0.054 0.000 0.988 179 E CA 1.258 57.693 56.400 0.057 0.000 0.804 179 E CB -0.058 29.662 29.700 0.033 0.000 0.745 179 E HN 0.834 nan 8.360 nan 0.000 0.458 180 E N 0.941 121.171 120.200 0.049 0.000 2.077 180 E HA -0.211 4.129 4.350 -0.016 0.000 0.193 180 E C 1.688 178.313 176.600 0.041 0.000 0.989 180 E CA 1.771 58.195 56.400 0.039 0.000 0.800 180 E CB 0.015 29.736 29.700 0.035 0.000 0.746 180 E HN 0.335 nan 8.360 nan 0.000 0.452 181 E N -0.136 120.099 120.200 0.059 0.000 2.077 181 E HA -0.159 4.181 4.350 -0.016 0.000 0.193 181 E C 2.067 178.672 176.600 0.007 0.000 0.989 181 E CA 1.027 57.450 56.400 0.038 0.000 0.800 181 E CB -0.109 29.641 29.700 0.083 0.000 0.746 181 E HN 0.300 nan 8.360 nan 0.000 0.452 182 I N 1.707 122.304 120.570 0.045 0.000 2.179 182 I HA -0.226 3.935 4.170 -0.016 0.000 0.242 182 I C 1.821 177.958 176.117 0.034 0.000 1.088 182 I CA 1.259 62.585 61.300 0.042 0.000 1.357 182 I CB -1.076 36.983 38.000 0.098 0.000 1.051 182 I HN 0.096 nan 8.210 nan 0.000 0.409 183 N N 1.566 120.288 118.700 0.037 0.000 2.104 183 N HA -0.176 4.554 4.740 -0.016 0.000 0.190 183 N C 1.537 177.061 175.510 0.023 0.000 1.024 183 N CA 1.301 54.369 53.050 0.030 0.000 0.853 183 N CB -0.370 38.133 38.487 0.027 0.000 1.008 183 N HN 0.331 nan 8.380 nan 0.000 0.424 184 N N 0.183 118.894 118.700 0.018 0.000 2.084 184 N HA -0.136 4.595 4.740 -0.016 0.000 0.190 184 N C 1.630 177.149 175.510 0.014 0.000 1.030 184 N CA 0.810 53.868 53.050 0.014 0.000 0.849 184 N CB -0.409 38.083 38.487 0.009 0.000 1.012 184 N HN 0.224 nan 8.380 nan 0.000 0.423 185 M N 1.806 121.411 119.600 0.007 0.000 2.159 185 M HA -0.093 4.377 4.480 -0.016 0.000 0.263 185 M C 1.824 178.150 176.300 0.042 0.000 1.063 185 M CA 1.464 56.778 55.300 0.024 0.000 1.110 185 M CB -0.296 32.302 32.600 -0.004 0.000 1.374 185 M HN 0.024 nan 8.290 nan 0.000 0.411 186 K N -0.800 119.621 120.400 0.035 0.000 1.991 186 K HA -0.183 4.127 4.320 -0.016 0.000 0.212 186 K C 1.738 178.354 176.600 0.026 0.000 1.049 186 K CA 2.283 58.591 56.287 0.036 0.000 0.932 186 K CB -0.543 31.978 32.500 0.035 0.000 0.717 186 K HN 0.596 nan 8.250 nan 0.000 0.441 187 T N -1.415 113.153 114.554 0.022 0.000 2.881 187 T HA -0.136 4.204 4.350 -0.016 0.000 0.270 187 T C 1.760 176.470 174.700 0.016 0.000 1.068 187 T CA 1.436 63.547 62.100 0.018 0.000 1.131 187 T CB -0.147 68.731 68.868 0.016 0.000 0.871 187 T HN 0.283 nan 8.240 nan 0.000 0.479 188 E N 0.700 120.913 120.200 0.021 0.000 2.152 188 E HA 0.048 4.388 4.350 -0.016 0.000 0.192 188 E C 1.460 178.068 176.600 0.014 0.000 0.983 188 E CA 0.447 56.860 56.400 0.022 0.000 0.818 188 E CB -0.471 29.250 29.700 0.035 0.000 0.758 188 E HN 0.361 nan 8.360 nan 0.000 0.467 189 L N 0.734 121.964 121.223 0.011 0.000 2.627 189 L HA 0.138 4.469 4.340 -0.016 0.000 0.233 189 L C 0.905 177.768 176.870 -0.012 0.000 1.144 189 L CA 0.907 55.737 54.840 -0.016 0.000 0.892 189 L CB -0.232 41.815 42.059 -0.021 0.000 1.039 189 L HN 0.126 nan 8.230 nan 0.000 0.442 190 E N -1.071 119.129 120.200 -0.000 0.000 2.933 190 E HA 0.295 4.635 4.350 -0.016 0.000 0.246 190 E C 0.830 177.431 176.600 0.003 0.000 1.066 190 E CA 0.107 56.508 56.400 0.002 0.000 0.984 190 E CB 0.084 29.789 29.700 0.007 0.000 2.860 190 E HN 0.095 nan 8.360 nan 0.000 0.586 191 K N 0.000 120.404 120.400 0.006 0.000 2.780 191 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 191 K CA 0.000 56.291 56.287 0.007 0.000 0.838 191 K CB 0.000 32.505 32.500 0.008 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543