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 3gaf_1_H DATA FIRST_RESID 5 DATA SEQUENCE SPFHLNDAVA IVTGAAAGIG RAIAGTFAKA GASVVVTDLK SEGAEAVAAA DATA SEQUENCE IRQAGGKAIG LECNVTDEQH REAVIKAALD QFGKITVLVN NAGGGGPKPF DATA SEQUENCE DMPMSDFEWA FKLNLFSLFR LSQLAAPHMQ KAGGGAILNI SSMAGENTNV DATA SEQUENCE RMASYGSSKA AVNHLTRNIA FDVGPMGIRV NAIAPGAIKT XXXXXXXXPE DATA SEQUENCE IERAMLKHTP LGRLGEAQDI ANAALFLCSP AAAWISGQVL TVSGGGVQE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.746 174.600 0.243 0.000 1.055 5 S CA 0.000 58.359 58.200 0.266 0.000 1.107 5 S CB 0.000 63.417 63.200 0.362 0.000 0.593 6 P HA 0.377 nan 4.420 nan 0.000 0.266 6 P C 0.160 177.325 177.300 -0.224 0.000 1.381 6 P CA -0.096 62.953 63.100 -0.086 0.000 0.940 6 P CB -0.420 31.153 31.700 -0.212 0.000 1.435 7 F N -0.323 119.622 119.950 -0.008 0.000 2.664 7 F HA 0.144 4.671 4.527 -0.000 0.000 0.301 7 F C 1.171 176.778 175.800 -0.321 0.000 1.126 7 F CA -0.073 57.845 58.000 -0.137 0.000 1.373 7 F CB -0.282 38.627 39.000 -0.151 0.000 1.042 7 F HN 0.002 nan 8.300 nan 0.000 0.535 8 H N 0.725 119.830 119.070 0.058 0.000 2.469 8 H HA 0.357 4.913 4.556 -0.000 0.000 0.342 8 H C 0.254 175.540 175.328 -0.069 0.000 1.115 8 H CA -0.621 55.429 56.048 0.003 0.000 1.204 8 H CB 2.171 31.944 29.762 0.018 0.000 1.492 8 H HN 0.039 nan 8.280 nan 0.000 0.499 9 L N 3.390 124.611 121.223 -0.003 0.000 2.968 9 L HA 0.075 4.415 4.340 -0.000 0.000 0.235 9 L C 0.543 177.395 176.870 -0.029 0.000 1.323 9 L CA -0.312 54.480 54.840 -0.080 0.000 1.159 9 L CB -0.700 41.239 42.059 -0.200 0.000 1.523 9 L HN 0.455 nan 8.230 nan 0.000 0.468 10 N N -0.070 118.636 118.700 0.011 0.000 2.475 10 N HA -0.035 4.705 4.740 -0.000 0.000 0.267 10 N C -0.187 175.312 175.510 -0.017 0.000 1.169 10 N CA -0.275 52.773 53.050 -0.003 0.000 0.947 10 N CB 1.100 39.582 38.487 -0.008 0.000 1.061 10 N HN 0.121 nan 8.380 nan 0.000 0.466 11 D N -0.727 119.661 120.400 -0.020 0.000 3.027 11 D HA -0.124 4.516 4.640 -0.000 0.000 0.219 11 D C -0.979 175.306 176.300 -0.026 0.000 1.110 11 D CA 0.623 54.613 54.000 -0.017 0.000 0.841 11 D CB -1.115 39.678 40.800 -0.011 0.000 1.096 11 D HN 0.812 nan 8.370 nan 0.000 0.435 12 A N -0.489 122.305 122.820 -0.044 0.000 2.355 12 A HA 0.765 5.085 4.320 -0.000 0.000 0.324 12 A C -0.194 177.343 177.584 -0.079 0.000 1.117 12 A CA -0.445 51.561 52.037 -0.051 0.000 0.785 12 A CB 2.107 21.070 19.000 -0.062 0.000 1.254 12 A HN 0.136 nan 8.150 nan 0.000 0.453 13 V N 1.121 120.999 119.914 -0.060 0.000 2.444 13 V HA 0.686 4.806 4.120 -0.000 0.000 0.294 13 V C 0.141 176.219 176.094 -0.027 0.000 1.022 13 V CA -0.226 62.015 62.300 -0.098 0.000 0.850 13 V CB 1.245 33.036 31.823 -0.052 0.000 0.992 13 V HN 1.262 nan 8.190 nan 0.000 0.426 14 A N 6.265 129.071 122.820 -0.025 0.000 2.330 14 A HA 0.866 5.186 4.320 -0.000 0.000 0.313 14 A C -0.687 176.914 177.584 0.028 0.000 1.124 14 A CA -0.517 51.556 52.037 0.059 0.000 0.774 14 A CB 0.754 19.875 19.000 0.202 0.000 1.198 14 A HN 0.780 nan 8.150 nan 0.000 0.465 15 I N 2.330 122.921 120.570 0.036 0.000 2.365 15 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 15 I C -0.642 175.472 176.117 -0.006 0.000 1.004 15 I CA -0.554 60.760 61.300 0.024 0.000 1.311 15 I CB 1.642 39.662 38.000 0.034 0.000 1.401 15 I HN 0.286 nan 8.210 nan 0.000 0.491 16 V N 4.773 124.670 119.914 -0.028 0.000 2.447 16 V HA 0.307 4.427 4.120 -0.000 0.000 0.292 16 V C 0.231 176.300 176.094 -0.042 0.000 1.021 16 V CA -0.621 61.635 62.300 -0.073 0.000 0.850 16 V CB 1.715 33.453 31.823 -0.143 0.000 1.005 16 V HN 0.892 nan 8.190 nan 0.000 0.426 17 T N 0.623 115.157 114.554 -0.034 0.000 2.912 17 T HA 0.593 4.943 4.350 -0.000 0.000 0.280 17 T C 1.115 175.804 174.700 -0.018 0.000 0.989 17 T CA 0.172 62.264 62.100 -0.013 0.000 0.995 17 T CB 1.509 70.376 68.868 -0.002 0.000 1.077 17 T HN 1.846 nan 8.240 nan 0.000 0.531 18 G N 0.155 108.952 108.800 -0.004 0.000 2.450 18 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.302 18 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.302 18 G C 0.632 175.524 174.900 -0.012 0.000 0.957 18 G CA 0.204 45.302 45.100 -0.003 0.000 1.005 18 G HN 1.527 nan 8.290 nan 0.000 0.514 19 A N -0.924 121.887 122.820 -0.015 0.000 2.460 19 A HA 0.759 5.079 4.320 -0.000 0.000 0.258 19 A C 2.170 179.745 177.584 -0.016 0.000 1.300 19 A CA 1.116 53.137 52.037 -0.027 0.000 0.913 19 A CB -0.106 18.869 19.000 -0.042 0.000 1.031 19 A HN 1.578 nan 8.150 nan 0.000 0.512 20 A N 0.003 122.820 122.820 -0.005 0.000 1.877 20 A HA 0.394 4.714 4.320 -0.000 0.000 0.216 20 A C 1.417 178.999 177.584 -0.004 0.000 1.186 20 A CA 1.751 53.788 52.037 0.000 0.000 0.620 20 A CB -0.338 18.666 19.000 0.006 0.000 0.822 20 A HN 1.327 nan 8.150 nan 0.000 0.443 21 A N -4.173 118.643 122.820 -0.007 0.000 2.504 21 A HA 0.668 4.988 4.320 -0.000 0.000 0.285 21 A C 1.043 178.620 177.584 -0.012 0.000 1.261 21 A CA 0.109 52.141 52.037 -0.007 0.000 0.741 21 A CB -0.167 18.831 19.000 -0.003 0.000 1.327 21 A HN 2.146 nan 8.150 nan 0.000 0.441 22 G N -0.602 108.193 108.800 -0.010 0.000 2.574 22 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.286 22 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.286 22 G C 0.946 175.836 174.900 -0.017 0.000 1.212 22 G CA 0.719 45.813 45.100 -0.010 0.000 0.979 22 G HN 1.210 nan 8.290 nan 0.000 0.557 23 I N 1.580 122.139 120.570 -0.018 0.000 2.127 23 I HA -0.073 4.096 4.170 -0.000 0.000 0.241 23 I C 3.177 179.262 176.117 -0.054 0.000 1.075 23 I CA 2.170 63.453 61.300 -0.028 0.000 1.334 23 I CB -0.796 37.191 38.000 -0.021 0.000 1.040 23 I HN 0.683 nan 8.210 nan 0.000 0.405 24 G N 0.456 109.222 108.800 -0.057 0.000 2.469 24 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.219 24 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.219 24 G C 1.807 176.654 174.900 -0.088 0.000 1.150 24 G CA 0.737 45.787 45.100 -0.083 0.000 0.763 24 G HN 0.261 nan 8.290 nan 0.000 0.561 25 R N 0.663 121.130 120.500 -0.055 0.000 2.070 25 R HA 0.015 4.354 4.340 -0.000 0.000 0.233 25 R C 2.887 179.159 176.300 -0.047 0.000 1.137 25 R CA 1.511 57.586 56.100 -0.043 0.000 0.945 25 R CB -0.550 29.738 30.300 -0.022 0.000 0.845 25 R HN 0.271 nan 8.270 nan 0.000 0.430 26 A N 0.993 123.789 122.820 -0.040 0.000 1.978 26 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 26 A C 2.176 179.732 177.584 -0.047 0.000 1.170 26 A CA 1.300 53.321 52.037 -0.026 0.000 0.636 26 A CB -0.420 18.574 19.000 -0.011 0.000 0.810 26 A HN 0.384 nan 8.150 nan 0.000 0.448 27 I N -0.719 119.776 120.570 -0.126 0.000 2.286 27 I HA -0.194 3.975 4.170 -0.000 0.000 0.245 27 I C 2.950 178.847 176.117 -0.368 0.000 1.104 27 I CA 0.825 61.945 61.300 -0.301 0.000 1.397 27 I CB -0.289 37.434 38.000 -0.461 0.000 1.072 27 I HN 0.350 nan 8.210 nan 0.000 0.417 28 A N 1.010 123.690 122.820 -0.233 0.000 1.858 28 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 28 A C 2.443 180.009 177.584 -0.030 0.000 1.190 28 A CA 1.971 53.925 52.037 -0.138 0.000 0.617 28 A CB -1.550 17.399 19.000 -0.085 0.000 0.827 28 A HN 0.437 nan 8.150 nan 0.000 0.443 29 G N -1.122 107.670 108.800 -0.012 0.000 2.476 29 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 29 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 29 G C 1.600 176.543 174.900 0.073 0.000 1.164 29 G CA 1.801 46.918 45.100 0.028 0.000 0.768 29 G HN 0.443 nan 8.290 nan 0.000 0.560 30 T N 0.861 115.476 114.554 0.102 0.000 2.777 30 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 30 T C 2.075 176.955 174.700 0.299 0.000 1.040 30 T CA 0.919 63.130 62.100 0.184 0.000 1.141 30 T CB -0.256 68.737 68.868 0.207 0.000 0.868 30 T HN 0.150 nan 8.240 nan 0.000 0.444 31 F N 1.857 121.810 119.950 0.006 0.000 2.146 31 F HA 0.114 4.641 4.527 -0.000 0.000 0.298 31 F C 2.628 178.423 175.800 -0.009 0.000 1.096 31 F CA 0.044 58.043 58.000 -0.001 0.000 1.275 31 F CB -1.406 37.585 39.000 -0.015 0.000 1.008 31 F HN 0.129 nan 8.300 nan 0.000 0.480 32 A N 0.489 123.420 122.820 0.184 0.000 1.859 32 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 32 A C 2.383 180.010 177.584 0.072 0.000 1.198 32 A CA 3.123 55.209 52.037 0.082 0.000 0.629 32 A CB -1.368 17.666 19.000 0.056 0.000 0.830 32 A HN 0.325 nan 8.150 nan 0.000 0.446 33 K N -0.727 119.724 120.400 0.085 0.000 2.362 33 K HA 0.335 4.655 4.320 -0.000 0.000 0.200 33 K C 2.049 178.705 176.600 0.094 0.000 1.046 33 K CA 1.687 58.021 56.287 0.078 0.000 0.952 33 K CB -1.154 31.389 32.500 0.073 0.000 0.753 33 K HN 0.988 nan 8.250 nan 0.000 0.466 34 A N -0.768 122.108 122.820 0.094 0.000 2.167 34 A HA 0.443 4.763 4.320 -0.000 0.000 0.214 34 A C 1.894 179.539 177.584 0.100 0.000 1.151 34 A CA 1.313 53.404 52.037 0.089 0.000 0.735 34 A CB -0.168 18.823 19.000 -0.016 0.000 0.802 34 A HN 1.472 nan 8.150 nan 0.000 0.467 35 G N -2.948 105.887 108.800 0.058 0.000 2.173 35 G HA2 0.321 4.281 3.960 -0.000 0.000 0.142 35 G HA3 0.321 4.281 3.960 -0.000 0.000 0.142 35 G C 0.068 174.964 174.900 -0.006 0.000 1.019 35 G CA -0.023 45.095 45.100 0.030 0.000 0.699 35 G HN 1.402 nan 8.290 nan 0.000 0.495 36 A N 0.210 123.023 122.820 -0.011 0.000 2.340 36 A HA 0.886 5.206 4.320 -0.000 0.000 0.331 36 A C 0.388 177.907 177.584 -0.108 0.000 1.140 36 A CA 0.318 52.324 52.037 -0.051 0.000 0.801 36 A CB 1.232 20.219 19.000 -0.022 0.000 1.234 36 A HN 1.351 nan 8.150 nan 0.000 0.469 37 S N 0.420 115.967 115.700 -0.256 0.000 2.499 37 S HA 0.566 5.036 4.470 -0.000 0.000 0.279 37 S C -0.382 173.882 174.600 -0.559 0.000 1.219 37 S CA -0.604 57.262 58.200 -0.556 0.000 1.062 37 S CB 1.198 63.736 63.200 -1.102 0.000 0.978 37 S HN 0.652 nan 8.310 nan 0.000 0.489 38 V N 3.117 122.791 119.914 -0.401 0.000 2.444 38 V HA 0.278 4.398 4.120 -0.000 0.000 0.294 38 V C -0.334 175.751 176.094 -0.014 0.000 1.022 38 V CA -0.839 61.373 62.300 -0.145 0.000 0.850 38 V CB 1.698 33.494 31.823 -0.044 0.000 0.992 38 V HN 0.788 nan 8.190 nan 0.000 0.426 39 V N 5.907 125.847 119.914 0.043 0.000 2.267 39 V HA 0.169 4.289 4.120 -0.000 0.000 0.254 39 V C 0.353 176.483 176.094 0.061 0.000 1.144 39 V CA -0.405 61.968 62.300 0.123 0.000 0.992 39 V CB 0.803 32.714 31.823 0.147 0.000 1.199 39 V HN 0.640 nan 8.190 nan 0.000 0.493 40 V N 4.624 124.568 119.914 0.051 0.000 2.529 40 V HA 0.274 4.394 4.120 -0.000 0.000 0.292 40 V C 0.846 176.960 176.094 0.034 0.000 1.028 40 V CA 0.467 62.782 62.300 0.025 0.000 1.074 40 V CB 1.081 32.917 31.823 0.021 0.000 0.958 40 V HN 0.959 nan 8.190 nan 0.000 0.481 41 T N 1.701 116.270 114.554 0.025 0.000 2.924 41 T HA 0.754 5.104 4.350 -0.000 0.000 0.291 41 T C -1.052 173.665 174.700 0.029 0.000 1.045 41 T CA -0.628 61.494 62.100 0.037 0.000 1.015 41 T CB 2.356 71.251 68.868 0.046 0.000 1.103 41 T HN 0.760 nan 8.240 nan 0.000 0.496 42 D N 0.599 121.023 120.400 0.040 0.000 2.653 42 D HA 0.259 4.899 4.640 -0.000 0.000 0.258 42 D C 0.879 177.203 176.300 0.041 0.000 1.252 42 D CA -0.755 53.264 54.000 0.032 0.000 0.777 42 D CB 1.334 42.149 40.800 0.024 0.000 1.339 42 D HN 0.522 nan 8.370 nan 0.000 0.422 43 L N 0.547 121.788 121.223 0.030 0.000 1.989 43 L HA -0.004 4.336 4.340 -0.000 0.000 0.211 43 L C 0.809 177.698 176.870 0.033 0.000 1.071 43 L CA 1.856 56.711 54.840 0.025 0.000 0.749 43 L CB -0.454 41.620 42.059 0.025 0.000 0.890 43 L HN 0.538 nan 8.230 nan 0.000 0.431 44 K N -0.719 119.699 120.400 0.030 0.000 2.334 44 K HA 0.308 4.628 4.320 -0.000 0.000 0.265 44 K C 0.890 177.510 176.600 0.033 0.000 1.039 44 K CA 0.233 56.538 56.287 0.031 0.000 0.920 44 K CB 0.567 33.080 32.500 0.022 0.000 1.160 44 K HN 0.416 nan 8.250 nan 0.000 0.451 45 S N 0.535 116.259 115.700 0.041 0.000 2.547 45 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 45 S C 1.159 175.777 174.600 0.029 0.000 0.980 45 S CA 1.412 59.636 58.200 0.039 0.000 0.941 45 S CB -0.111 63.116 63.200 0.046 0.000 0.763 45 S HN 0.753 nan 8.310 nan 0.000 0.532 46 E N 1.984 122.199 120.200 0.025 0.000 2.152 46 E HA 0.141 4.491 4.350 -0.000 0.000 0.192 46 E C 2.224 178.834 176.600 0.018 0.000 0.983 46 E CA 0.905 57.316 56.400 0.019 0.000 0.818 46 E CB -1.067 28.643 29.700 0.016 0.000 0.758 46 E HN 0.589 nan 8.360 nan 0.000 0.467 47 G N 1.034 109.845 108.800 0.018 0.000 2.421 47 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.216 47 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.216 47 G C 1.696 176.606 174.900 0.017 0.000 1.171 47 G CA 0.976 46.085 45.100 0.015 0.000 0.775 47 G HN 0.395 nan 8.290 nan 0.000 0.543 48 A N 0.703 123.536 122.820 0.022 0.000 1.855 48 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 48 A C 2.433 180.033 177.584 0.026 0.000 1.191 48 A CA 2.640 54.691 52.037 0.024 0.000 0.613 48 A CB -1.046 17.973 19.000 0.032 0.000 0.829 48 A HN 0.559 nan 8.150 nan 0.000 0.442 49 E N -0.259 119.957 120.200 0.027 0.000 2.058 49 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 49 E C 2.348 178.963 176.600 0.024 0.000 0.997 49 E CA 2.293 58.709 56.400 0.026 0.000 0.801 49 E CB -1.329 28.385 29.700 0.023 0.000 0.746 49 E HN 1.098 nan 8.360 nan 0.000 0.450 50 A N 0.309 123.141 122.820 0.020 0.000 1.927 50 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 50 A C 2.753 180.347 177.584 0.018 0.000 1.185 50 A CA 2.225 54.272 52.037 0.017 0.000 0.639 50 A CB -0.738 18.270 19.000 0.014 0.000 0.820 50 A HN 0.530 nan 8.150 nan 0.000 0.451 51 V N -0.441 119.483 119.914 0.017 0.000 2.358 51 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 51 V C 3.054 179.161 176.094 0.022 0.000 1.047 51 V CA 1.810 64.119 62.300 0.015 0.000 1.035 51 V CB -1.256 30.572 31.823 0.008 0.000 0.658 51 V HN 0.642 nan 8.190 nan 0.000 0.452 52 A N 0.176 123.014 122.820 0.030 0.000 1.908 52 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 52 A C 2.432 180.042 177.584 0.043 0.000 1.181 52 A CA 2.352 54.415 52.037 0.043 0.000 0.627 52 A CB -0.844 18.188 19.000 0.054 0.000 0.818 52 A HN 0.574 nan 8.150 nan 0.000 0.445 53 A N -0.193 122.647 122.820 0.034 0.000 1.877 53 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 53 A C 2.524 180.125 177.584 0.028 0.000 1.186 53 A CA 2.209 54.264 52.037 0.030 0.000 0.620 53 A CB -1.133 17.881 19.000 0.024 0.000 0.822 53 A HN 1.174 nan 8.150 nan 0.000 0.443 54 A N -0.490 122.344 122.820 0.024 0.000 2.019 54 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 54 A C 2.086 179.685 177.584 0.025 0.000 1.164 54 A CA 1.496 53.546 52.037 0.022 0.000 0.644 54 A CB -0.574 18.437 19.000 0.018 0.000 0.805 54 A HN 0.522 nan 8.150 nan 0.000 0.449 55 I N -1.235 119.353 120.570 0.029 0.000 2.193 55 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 55 I C 2.754 178.893 176.117 0.037 0.000 1.084 55 I CA 1.127 62.447 61.300 0.033 0.000 1.365 55 I CB -0.310 37.711 38.000 0.035 0.000 1.064 55 I HN 0.257 nan 8.210 nan 0.000 0.410 56 R N 0.411 120.936 120.500 0.043 0.000 2.103 56 R HA -0.270 4.070 4.340 -0.000 0.000 0.242 56 R C 2.626 178.947 176.300 0.035 0.000 1.142 56 R CA 2.180 58.307 56.100 0.045 0.000 0.960 56 R CB -0.808 29.522 30.300 0.050 0.000 0.858 56 R HN 0.504 nan 8.270 nan 0.000 0.439 57 Q N 0.477 120.295 119.800 0.030 0.000 2.061 57 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 57 Q C 2.133 178.147 176.000 0.024 0.000 0.984 57 Q CA 1.820 57.638 55.803 0.024 0.000 0.846 57 Q CB -0.826 27.924 28.738 0.021 0.000 0.902 57 Q HN 0.574 nan 8.270 nan 0.000 0.421 58 A N -0.862 121.974 122.820 0.026 0.000 2.070 58 A HA 0.394 4.714 4.320 -0.000 0.000 0.220 58 A C 1.995 179.596 177.584 0.027 0.000 1.159 58 A CA 1.627 53.680 52.037 0.026 0.000 0.656 58 A CB -0.371 18.646 19.000 0.027 0.000 0.800 58 A HN 1.903 nan 8.150 nan 0.000 0.453 59 G N -2.762 106.055 108.800 0.030 0.000 2.186 59 G HA2 0.272 4.231 3.960 -0.000 0.000 0.130 59 G HA3 0.272 4.231 3.960 -0.000 0.000 0.130 59 G C 0.286 175.207 174.900 0.034 0.000 1.031 59 G CA -0.045 45.074 45.100 0.030 0.000 0.697 59 G HN 1.374 nan 8.290 nan 0.000 0.494 60 G N -1.138 107.685 108.800 0.038 0.000 2.569 60 G HA2 0.933 4.893 3.960 -0.000 0.000 0.300 60 G HA3 0.933 4.893 3.960 -0.000 0.000 0.300 60 G C -0.348 174.583 174.900 0.052 0.000 1.269 60 G CA 0.379 45.502 45.100 0.038 0.000 0.959 60 G HN 1.145 nan 8.290 nan 0.000 0.478 61 K N -0.918 119.509 120.400 0.046 0.000 2.258 61 K HA 0.868 5.188 4.320 -0.000 0.000 0.284 61 K C 0.020 176.658 176.600 0.063 0.000 1.051 61 K CA 0.058 56.406 56.287 0.101 0.000 0.923 61 K CB 1.158 33.732 32.500 0.123 0.000 1.046 61 K HN 2.167 nan 8.250 nan 0.000 0.474 62 A N 1.336 124.294 122.820 0.229 0.000 2.597 62 A HA 0.792 5.112 4.320 -0.000 0.000 0.292 62 A C -1.163 176.599 177.584 0.297 0.000 1.057 62 A CA -0.322 51.845 52.037 0.218 0.000 0.674 62 A CB 0.739 19.794 19.000 0.092 0.000 1.278 62 A HN 1.582 nan 8.150 nan 0.000 0.416 63 I N -1.444 119.285 120.570 0.265 0.000 2.802 63 I HA 0.880 5.050 4.170 -0.000 0.000 0.298 63 I C 0.036 176.218 176.117 0.109 0.000 1.176 63 I CA -0.995 60.400 61.300 0.158 0.000 1.025 63 I CB 2.467 40.541 38.000 0.123 0.000 1.243 63 I HN 0.891 nan 8.210 nan 0.000 0.424 64 G N 5.256 114.097 108.800 0.068 0.000 2.478 64 G HA2 0.744 4.704 3.960 -0.000 0.000 0.317 64 G HA3 0.744 4.704 3.960 -0.000 0.000 0.317 64 G C -1.130 173.796 174.900 0.044 0.000 1.259 64 G CA -0.692 44.439 45.100 0.053 0.000 0.933 64 G HN 0.583 nan 8.290 nan 0.000 0.478 65 L N 0.855 122.106 121.223 0.048 0.000 2.354 65 L HA 0.507 4.847 4.340 -0.000 0.000 0.264 65 L C 0.196 177.104 176.870 0.062 0.000 1.008 65 L CA -1.052 53.816 54.840 0.048 0.000 0.819 65 L CB 2.764 44.851 42.059 0.046 0.000 1.339 65 L HN 0.535 nan 8.230 nan 0.000 0.420 66 E N 1.149 121.394 120.200 0.075 0.000 2.344 66 E HA 0.179 4.529 4.350 -0.000 0.000 0.270 66 E C -1.483 175.235 176.600 0.197 0.000 1.021 66 E CA -0.132 56.341 56.400 0.122 0.000 0.887 66 E CB 1.209 30.995 29.700 0.143 0.000 0.997 66 E HN 0.597 nan 8.360 nan 0.000 0.429 67 C N 6.332 125.742 119.300 0.183 0.000 2.620 67 C HA 0.275 4.734 4.460 -0.000 0.000 0.356 67 C C -0.754 174.266 174.990 0.049 0.000 1.082 67 C CA -0.991 58.162 59.018 0.224 0.000 1.293 67 C CB 0.514 28.344 27.740 0.151 0.000 1.836 67 C HN 0.811 nan 8.230 nan 0.000 0.453 68 N N 3.621 122.219 118.700 -0.170 0.000 2.402 68 N HA 0.089 4.829 4.740 -0.000 0.000 0.252 68 N C 1.183 176.660 175.510 -0.055 0.000 1.118 68 N CA 0.190 53.137 53.050 -0.172 0.000 0.945 68 N CB 1.532 39.813 38.487 -0.343 0.000 1.147 68 N HN 0.819 nan 8.380 nan 0.000 0.495 69 V N 1.577 121.500 119.914 0.015 0.000 3.078 69 V HA -0.080 4.040 4.120 -0.000 0.000 0.265 69 V C 1.633 177.756 176.094 0.049 0.000 1.122 69 V CA 1.729 64.051 62.300 0.038 0.000 1.141 69 V CB -1.507 30.328 31.823 0.020 0.000 0.735 69 V HN 0.739 nan 8.190 nan 0.000 0.498 70 T N -2.672 111.921 114.554 0.065 0.000 3.278 70 T HA 0.181 4.531 4.350 -0.000 0.000 0.251 70 T C 0.238 175.020 174.700 0.137 0.000 1.039 70 T CA 0.044 62.212 62.100 0.115 0.000 0.935 70 T CB -0.478 68.506 68.868 0.193 0.000 1.034 70 T HN 0.564 nan 8.240 nan 0.000 0.575 71 D N 0.906 121.366 120.400 0.100 0.000 2.549 71 D HA 0.204 4.844 4.640 -0.000 0.000 0.251 71 D C 0.684 177.074 176.300 0.150 0.000 1.153 71 D CA -0.306 53.769 54.000 0.124 0.000 0.861 71 D CB 2.229 43.082 40.800 0.087 0.000 1.207 71 D HN 0.122 nan 8.370 nan 0.000 0.543 72 E N 2.651 122.924 120.200 0.122 0.000 2.153 72 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 72 E C 1.233 177.888 176.600 0.092 0.000 0.988 72 E CA 1.763 58.219 56.400 0.094 0.000 0.811 72 E CB 0.341 30.084 29.700 0.071 0.000 0.746 72 E HN 0.396 nan 8.360 nan 0.000 0.466 73 Q N -0.570 119.296 119.800 0.110 0.000 2.020 73 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 73 Q C 2.176 178.214 176.000 0.063 0.000 0.974 73 Q CA 1.749 57.595 55.803 0.071 0.000 0.829 73 Q CB -0.511 28.262 28.738 0.058 0.000 0.894 73 Q HN 0.512 nan 8.270 nan 0.000 0.433 74 H N 0.072 119.164 119.070 0.036 0.000 2.353 74 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 74 H C 2.099 177.446 175.328 0.032 0.000 1.103 74 H CA 1.564 57.633 56.048 0.035 0.000 1.293 74 H CB 0.191 29.979 29.762 0.045 0.000 1.372 74 H HN 0.189 nan 8.280 nan 0.000 0.501 75 R N 0.651 121.247 120.500 0.160 0.000 2.073 75 R HA -0.122 4.217 4.340 -0.000 0.000 0.234 75 R C 2.299 178.635 176.300 0.060 0.000 1.134 75 R CA 1.400 57.556 56.100 0.095 0.000 0.952 75 R CB -0.085 30.261 30.300 0.076 0.000 0.850 75 R HN 0.516 nan 8.270 nan 0.000 0.433 76 E N 0.086 120.315 120.200 0.049 0.000 2.208 76 E HA -0.083 4.266 4.350 -0.000 0.000 0.193 76 E C 1.943 178.551 176.600 0.013 0.000 0.988 76 E CA 0.726 57.145 56.400 0.031 0.000 0.828 76 E CB 0.019 29.736 29.700 0.029 0.000 0.763 76 E HN 0.332 nan 8.360 nan 0.000 0.478 77 A N 1.057 123.879 122.820 0.003 0.000 1.902 77 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 77 A C 2.484 180.064 177.584 -0.007 0.000 1.181 77 A CA 1.073 53.098 52.037 -0.020 0.000 0.623 77 A CB -0.661 18.302 19.000 -0.062 0.000 0.818 77 A HN 0.112 nan 8.150 nan 0.000 0.443 78 V N 0.737 120.661 119.914 0.017 0.000 2.295 78 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 78 V C 2.475 178.578 176.094 0.015 0.000 1.049 78 V CA 1.855 64.172 62.300 0.028 0.000 1.024 78 V CB -0.624 31.228 31.823 0.048 0.000 0.648 78 V HN 0.521 nan 8.190 nan 0.000 0.447 79 I N 0.690 121.265 120.570 0.008 0.000 2.113 79 I HA -0.258 3.912 4.170 -0.000 0.000 0.238 79 I C 2.935 179.012 176.117 -0.066 0.000 1.070 79 I CA 2.436 63.722 61.300 -0.023 0.000 1.332 79 I CB -1.771 36.230 38.000 0.002 0.000 1.044 79 I HN 0.396 nan 8.210 nan 0.000 0.402 80 K N 1.323 121.693 120.400 -0.049 0.000 2.044 80 K HA -0.121 4.198 4.320 -0.000 0.000 0.210 80 K C 2.334 178.901 176.600 -0.055 0.000 1.049 80 K CA 1.977 58.229 56.287 -0.058 0.000 0.927 80 K CB -1.444 31.034 32.500 -0.036 0.000 0.713 80 K HN 0.494 nan 8.250 nan 0.000 0.443 81 A N 0.749 123.547 122.820 -0.037 0.000 2.019 81 A HA 0.280 4.600 4.320 -0.000 0.000 0.219 81 A C 2.739 180.309 177.584 -0.022 0.000 1.164 81 A CA 1.971 53.987 52.037 -0.035 0.000 0.644 81 A CB -0.694 18.295 19.000 -0.019 0.000 0.805 81 A HN 0.925 nan 8.150 nan 0.000 0.449 82 A N -0.243 122.585 122.820 0.013 0.000 1.897 82 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 82 A C 2.134 179.749 177.584 0.051 0.000 1.181 82 A CA 1.361 53.450 52.037 0.087 0.000 0.620 82 A CB -0.507 18.537 19.000 0.074 0.000 0.821 82 A HN 0.451 nan 8.150 nan 0.000 0.443 83 L N -0.403 120.795 121.223 -0.041 0.000 2.027 83 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 83 L C 2.134 178.969 176.870 -0.059 0.000 1.074 83 L CA 1.306 56.105 54.840 -0.069 0.000 0.745 83 L CB -0.682 41.283 42.059 -0.156 0.000 0.898 83 L HN 0.284 nan 8.230 nan 0.000 0.433 84 D N -0.295 120.058 120.400 -0.078 0.000 2.092 84 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 84 D C 2.169 178.380 176.300 -0.148 0.000 0.994 84 D CA 1.302 55.247 54.000 -0.093 0.000 0.828 84 D CB -0.146 40.600 40.800 -0.090 0.000 0.963 84 D HN 0.212 nan 8.370 nan 0.000 0.450 85 Q N -0.920 118.738 119.800 -0.238 0.000 2.046 85 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 85 Q C 1.389 177.022 176.000 -0.611 0.000 0.975 85 Q CA 1.339 56.828 55.803 -0.524 0.000 0.836 85 Q CB -0.072 28.195 28.738 -0.785 0.000 0.896 85 Q HN 0.271 nan 8.270 nan 0.000 0.428 86 F N -2.823 117.118 119.950 -0.015 0.000 2.746 86 F HA 0.411 4.938 4.527 -0.000 0.000 0.313 86 F C 1.362 177.155 175.800 -0.011 0.000 1.095 86 F CA 0.407 58.402 58.000 -0.008 0.000 1.224 86 F CB 1.066 40.065 39.000 -0.002 0.000 1.060 86 F HN 0.171 nan 8.300 nan 0.000 0.584 87 G N 1.179 110.041 108.800 0.103 0.000 2.176 87 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.232 87 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.232 87 G C 0.140 175.068 174.900 0.048 0.000 0.986 87 G CA 0.189 45.322 45.100 0.055 0.000 0.643 87 G HN 0.563 nan 8.290 nan 0.000 0.522 88 K N -1.539 118.896 120.400 0.059 0.000 3.040 88 K HA 0.609 4.929 4.320 -0.000 0.000 0.300 88 K C -1.727 174.902 176.600 0.047 0.000 1.092 88 K CA -1.157 55.156 56.287 0.043 0.000 0.831 88 K CB 0.447 32.980 32.500 0.055 0.000 1.469 88 K HN 0.365 nan 8.250 nan 0.000 0.365 89 I N 1.074 121.672 120.570 0.047 0.000 2.466 89 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 89 I C 0.046 176.197 176.117 0.058 0.000 1.026 89 I CA -0.588 60.743 61.300 0.052 0.000 1.078 89 I CB 2.265 40.296 38.000 0.052 0.000 1.249 89 I HN 0.959 nan 8.210 nan 0.000 0.429 90 T N 4.147 118.723 114.554 0.038 0.000 2.989 90 T HA 0.304 4.654 4.350 -0.000 0.000 0.250 90 T C 0.006 174.721 174.700 0.024 0.000 0.981 90 T CA 0.396 62.511 62.100 0.025 0.000 0.980 90 T CB 0.522 69.394 68.868 0.007 0.000 1.133 90 T HN 0.229 nan 8.240 nan 0.000 0.489 91 V N 2.644 122.582 119.914 0.040 0.000 2.638 91 V HA 0.684 4.804 4.120 -0.000 0.000 0.306 91 V C -1.384 174.756 176.094 0.077 0.000 1.052 91 V CA -1.031 61.310 62.300 0.068 0.000 0.885 91 V CB 1.935 33.825 31.823 0.112 0.000 0.999 91 V HN 0.296 nan 8.190 nan 0.000 0.424 92 L N 6.362 127.626 121.223 0.069 0.000 2.349 92 L HA 0.775 5.115 4.340 -0.000 0.000 0.278 92 L C -0.865 176.033 176.870 0.047 0.000 0.996 92 L CA -0.129 54.742 54.840 0.050 0.000 0.825 92 L CB 1.939 44.019 42.059 0.036 0.000 1.243 92 L HN 0.428 nan 8.230 nan 0.000 0.412 93 V N 4.702 124.629 119.914 0.021 0.000 2.326 93 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 93 V C -0.105 175.976 176.094 -0.023 0.000 1.015 93 V CA -0.546 61.749 62.300 -0.009 0.000 0.823 93 V CB 0.981 32.749 31.823 -0.091 0.000 1.009 93 V HN 0.788 nan 8.190 nan 0.000 0.436 94 N N 3.915 122.609 118.700 -0.010 0.000 2.605 94 N HA 0.141 4.880 4.740 -0.000 0.000 0.258 94 N C 1.107 176.602 175.510 -0.025 0.000 1.156 94 N CA -0.164 52.879 53.050 -0.013 0.000 1.008 94 N CB 0.181 38.667 38.487 -0.001 0.000 1.354 94 N HN 0.702 nan 8.380 nan 0.000 0.509 95 N N 1.659 120.338 118.700 -0.034 0.000 2.322 95 N HA 0.042 4.782 4.740 -0.000 0.000 0.181 95 N C -0.047 175.446 175.510 -0.029 0.000 1.088 95 N CA -0.173 52.855 53.050 -0.037 0.000 0.885 95 N CB 0.374 38.829 38.487 -0.052 0.000 1.013 95 N HN 0.378 nan 8.380 nan 0.000 0.472 96 A N 0.595 123.400 122.820 -0.026 0.000 2.488 96 A HA 0.546 4.866 4.320 -0.000 0.000 0.249 96 A C 0.514 178.074 177.584 -0.040 0.000 1.083 96 A CA 0.512 52.535 52.037 -0.022 0.000 0.768 96 A CB 0.125 19.117 19.000 -0.013 0.000 1.017 96 A HN 0.412 nan 8.150 nan 0.000 0.496 97 G N -0.056 108.724 108.800 -0.034 0.000 2.441 97 G HA2 0.729 4.689 3.960 -0.000 0.000 0.294 97 G HA3 0.729 4.689 3.960 -0.000 0.000 0.294 97 G C -0.451 174.441 174.900 -0.012 0.000 1.393 97 G CA 0.297 45.362 45.100 -0.059 0.000 0.796 97 G HN 1.889 nan 8.290 nan 0.000 0.494 98 G N -2.382 106.419 108.800 0.002 0.000 2.490 98 G HA2 0.914 4.874 3.960 -0.000 0.000 0.308 98 G HA3 0.914 4.874 3.960 -0.000 0.000 0.308 98 G C 0.159 175.103 174.900 0.072 0.000 1.286 98 G CA 1.048 46.173 45.100 0.042 0.000 0.825 98 G HN 2.661 nan 8.290 nan 0.000 0.479 99 G N -2.397 106.395 108.800 -0.014 0.000 2.655 99 G HA2 0.605 4.565 3.960 -0.000 0.000 0.680 99 G HA3 0.605 4.565 3.960 -0.000 0.000 0.680 99 G C 0.282 174.884 174.900 -0.496 0.000 1.302 99 G CA 0.742 45.790 45.100 -0.087 0.000 0.872 99 G HN 2.611 nan 8.290 nan 0.000 0.540 100 G N -1.301 107.214 108.800 -0.476 0.000 2.450 100 G HA2 0.785 4.745 3.960 -0.000 0.000 0.273 100 G HA3 0.785 4.745 3.960 -0.000 0.000 0.273 100 G C -3.322 171.437 174.900 -0.235 0.000 1.221 100 G CA 0.238 44.972 45.100 -0.609 0.000 0.900 100 G HN 0.903 nan 8.290 nan 0.000 0.483 101 P HA 0.308 nan 4.420 nan 0.000 0.262 101 P C -0.798 176.506 177.300 0.006 0.000 1.182 101 P CA 0.591 63.674 63.100 -0.029 0.000 0.761 101 P CB 0.464 32.150 31.700 -0.024 0.000 0.795 102 K N 3.751 124.184 120.400 0.056 0.000 2.523 102 K HA 0.395 4.715 4.320 -0.000 0.000 0.257 102 K C -2.734 173.931 176.600 0.109 0.000 0.932 102 K CA -2.120 54.212 56.287 0.076 0.000 0.812 102 K CB 2.305 34.858 32.500 0.089 0.000 1.326 102 K HN 0.254 nan 8.250 nan 0.000 0.433 103 P HA -0.045 nan 4.420 nan 0.000 0.269 103 P C 0.425 177.830 177.300 0.175 0.000 1.215 103 P CA -0.218 62.960 63.100 0.130 0.000 0.780 103 P CB 0.466 32.223 31.700 0.096 0.000 0.898 104 F N 2.851 122.838 119.950 0.062 0.000 2.120 104 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 104 F C 1.398 177.229 175.800 0.051 0.000 1.095 104 F CA 2.409 60.446 58.000 0.062 0.000 1.249 104 F CB -0.689 38.335 39.000 0.041 0.000 0.995 104 F HN 0.274 nan 8.300 nan 0.000 0.480 105 D N 0.846 121.220 120.400 -0.043 0.000 2.344 105 D HA -0.028 4.612 4.640 -0.000 0.000 0.242 105 D C 0.711 176.967 176.300 -0.074 0.000 1.159 105 D CA -0.036 53.883 54.000 -0.135 0.000 0.859 105 D CB -1.618 39.181 40.800 -0.002 0.000 0.925 105 D HN 0.509 nan 8.370 nan 0.000 0.510 106 M N -0.698 118.880 119.600 -0.037 0.000 2.235 106 M HA 0.173 4.653 4.480 -0.000 0.000 0.316 106 M C -1.967 174.332 176.300 -0.001 0.000 1.035 106 M CA -0.885 54.424 55.300 0.015 0.000 1.084 106 M CB -0.391 32.257 32.600 0.080 0.000 1.529 106 M HN -0.226 nan 8.290 nan 0.000 0.440 107 P HA 0.000 nan 4.420 nan 0.000 0.266 107 P C 0.328 177.668 177.300 0.065 0.000 1.195 107 P CA -0.152 62.965 63.100 0.027 0.000 0.768 107 P CB 0.518 32.238 31.700 0.034 0.000 0.838 108 M N 1.844 121.471 119.600 0.045 0.000 2.213 108 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 108 M C 2.047 178.447 176.300 0.167 0.000 1.062 108 M CA 1.938 57.289 55.300 0.085 0.000 1.105 108 M CB -1.714 30.901 32.600 0.025 0.000 1.385 108 M HN 0.490 nan 8.290 nan 0.000 0.417 109 S N -0.054 115.723 115.700 0.128 0.000 2.370 109 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 109 S C 1.594 176.318 174.600 0.208 0.000 1.033 109 S CA 1.441 59.730 58.200 0.149 0.000 1.011 109 S CB -0.508 62.741 63.200 0.081 0.000 0.852 109 S HN 0.342 nan 8.310 nan 0.000 0.457 110 D N 0.938 121.447 120.400 0.182 0.000 2.092 110 D HA -0.034 4.605 4.640 -0.000 0.000 0.193 110 D C 1.535 177.997 176.300 0.269 0.000 0.994 110 D CA 1.002 55.129 54.000 0.211 0.000 0.828 110 D CB -0.591 40.302 40.800 0.154 0.000 0.963 110 D HN 0.422 nan 8.370 nan 0.000 0.450 111 F N 1.701 121.733 119.950 0.136 0.000 2.095 111 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 111 F C 2.243 178.184 175.800 0.234 0.000 1.104 111 F CA 1.587 59.685 58.000 0.163 0.000 1.232 111 F CB 0.046 39.105 39.000 0.097 0.000 0.987 111 F HN -0.027 nan 8.300 nan 0.000 0.475 112 E N -0.882 119.545 120.200 0.378 0.000 2.152 112 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 112 E C 2.108 178.849 176.600 0.236 0.000 0.983 112 E CA 1.028 57.607 56.400 0.298 0.000 0.818 112 E CB -0.685 29.187 29.700 0.286 0.000 0.758 112 E HN 0.681 nan 8.360 nan 0.000 0.467 113 W N 1.639 122.982 121.300 0.072 0.000 2.402 113 W HA -0.139 4.520 4.660 -0.000 0.000 0.286 113 W C 2.072 178.559 176.519 -0.053 0.000 1.221 113 W CA 1.317 58.676 57.345 0.023 0.000 1.257 113 W CB 0.022 29.497 29.460 0.025 0.000 1.120 113 W HN 0.044 nan 8.180 nan 0.000 0.551 114 A N 0.672 123.393 122.820 -0.164 0.000 1.892 114 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 114 A C 1.809 179.010 177.584 -0.638 0.000 1.188 114 A CA 1.960 53.757 52.037 -0.401 0.000 0.631 114 A CB -1.585 17.177 19.000 -0.397 0.000 0.822 114 A HN 0.347 nan 8.150 nan 0.000 0.447 115 F N 0.263 119.855 119.950 -0.596 0.000 2.186 115 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 115 F C 2.916 178.064 175.800 -1.087 0.000 1.090 115 F CA 1.728 59.222 58.000 -0.843 0.000 1.307 115 F CB -0.382 38.068 39.000 -0.917 0.000 1.019 115 F HN 0.316 nan 8.300 nan 0.000 0.489 116 K N 0.515 120.518 120.400 -0.662 0.000 2.009 116 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 116 K C 1.879 178.163 176.600 -0.527 0.000 1.049 116 K CA 1.877 57.929 56.287 -0.393 0.000 0.929 116 K CB -1.440 30.985 32.500 -0.124 0.000 0.714 116 K HN 0.291 nan 8.250 nan 0.000 0.440 117 L N 1.235 121.892 121.223 -0.942 0.000 2.023 117 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 117 L C 1.878 178.490 176.870 -0.429 0.000 1.073 117 L CA 1.969 56.340 54.840 -0.783 0.000 0.745 117 L CB -0.290 41.145 42.059 -1.040 0.000 0.900 117 L HN 0.441 nan 8.230 nan 0.000 0.435 118 N N -0.954 117.472 118.700 -0.456 0.000 2.250 118 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 118 N C 1.618 176.965 175.510 -0.272 0.000 1.017 118 N CA 1.486 54.331 53.050 -0.343 0.000 0.866 118 N CB 0.126 38.363 38.487 -0.417 0.000 0.985 118 N HN 0.329 nan 8.380 nan 0.000 0.429 119 L N -0.821 120.215 121.223 -0.311 0.000 2.541 119 L HA 0.267 4.607 4.340 -0.000 0.000 0.187 119 L C 1.582 178.531 176.870 0.132 0.000 1.098 119 L CA 0.634 55.400 54.840 -0.123 0.000 0.846 119 L CB -0.650 41.318 42.059 -0.151 0.000 1.151 119 L HN -0.217 nan 8.230 nan 0.000 0.492 120 F N 0.931 120.900 119.950 0.031 0.000 2.091 120 F HA -0.234 4.292 4.527 -0.000 0.000 0.299 120 F C 2.949 178.803 175.800 0.089 0.000 1.103 120 F CA 1.310 59.364 58.000 0.090 0.000 1.228 120 F CB -1.906 37.132 39.000 0.063 0.000 0.984 120 F HN 0.354 nan 8.300 nan 0.000 0.477 121 S N 1.664 117.478 115.700 0.190 0.000 2.359 121 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 121 S C 2.004 176.660 174.600 0.093 0.000 1.038 121 S CA 1.758 60.015 58.200 0.095 0.000 1.051 121 S CB -1.422 61.777 63.200 -0.002 0.000 0.944 121 S HN 0.393 nan 8.310 nan 0.000 0.433 122 L N -0.637 120.634 121.223 0.081 0.000 2.275 122 L HA 0.297 4.636 4.340 -0.000 0.000 0.215 122 L C 2.114 179.058 176.870 0.123 0.000 1.119 122 L CA 1.277 56.160 54.840 0.073 0.000 0.790 122 L CB -1.372 40.710 42.059 0.039 0.000 0.919 122 L HN 0.269 nan 8.230 nan 0.000 0.443 123 F N 0.816 120.799 119.950 0.056 0.000 2.206 123 F HA -0.007 4.519 4.527 -0.000 0.000 0.298 123 F C 2.553 178.381 175.800 0.046 0.000 1.090 123 F CA 1.277 59.312 58.000 0.058 0.000 1.323 123 F CB -0.224 38.830 39.000 0.089 0.000 1.028 123 F HN 0.119 nan 8.300 nan 0.000 0.492 124 R N 0.921 121.356 120.500 -0.108 0.000 2.070 124 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 124 R C 2.216 178.419 176.300 -0.161 0.000 1.138 124 R CA 2.094 58.080 56.100 -0.190 0.000 0.936 124 R CB -1.216 29.075 30.300 -0.015 0.000 0.839 124 R HN 0.444 nan 8.270 nan 0.000 0.429 125 L N 0.147 121.334 121.223 -0.061 0.000 2.021 125 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 125 L C 2.380 179.213 176.870 -0.062 0.000 1.074 125 L CA 2.056 56.876 54.840 -0.033 0.000 0.760 125 L CB -0.501 41.559 42.059 0.003 0.000 0.889 125 L HN 0.237 nan 8.230 nan 0.000 0.433 126 S N -1.044 114.600 115.700 -0.093 0.000 2.359 126 S HA -0.284 4.185 4.470 -0.000 0.000 0.224 126 S C 1.903 176.413 174.600 -0.149 0.000 1.035 126 S CA 1.403 59.547 58.200 -0.094 0.000 1.018 126 S CB -0.297 62.864 63.200 -0.064 0.000 0.876 126 S HN 0.447 nan 8.310 nan 0.000 0.448 127 Q N 0.411 120.035 119.800 -0.293 0.000 2.061 127 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 127 Q C 2.270 178.182 176.000 -0.146 0.000 0.984 127 Q CA 1.223 56.861 55.803 -0.275 0.000 0.846 127 Q CB -0.339 28.151 28.738 -0.415 0.000 0.902 127 Q HN 0.478 nan 8.270 nan 0.000 0.421 128 L N -0.247 120.914 121.223 -0.103 0.000 2.017 128 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 128 L C 2.460 179.368 176.870 0.064 0.000 1.073 128 L CA 1.104 55.936 54.840 -0.013 0.000 0.745 128 L CB -0.524 41.542 42.059 0.013 0.000 0.894 128 L HN 0.222 nan 8.230 nan 0.000 0.432 129 A N -0.292 122.561 122.820 0.054 0.000 1.969 129 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 129 A C 2.516 180.147 177.584 0.078 0.000 1.169 129 A CA 1.408 53.514 52.037 0.116 0.000 0.635 129 A CB -0.602 18.435 19.000 0.061 0.000 0.810 129 A HN 0.398 nan 8.150 nan 0.000 0.445 130 A N 0.655 123.467 122.820 -0.014 0.000 1.865 130 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 130 A C 0.250 177.787 177.584 -0.079 0.000 1.191 130 A CA 1.962 53.974 52.037 -0.040 0.000 0.623 130 A CB -1.760 17.206 19.000 -0.057 0.000 0.826 130 A HN 0.451 nan 8.150 nan 0.000 0.444 131 P HA -0.154 nan 4.420 nan 0.000 0.218 131 P C 0.962 178.123 177.300 -0.231 0.000 1.148 131 P CA 1.381 64.334 63.100 -0.244 0.000 0.822 131 P CB -0.268 31.207 31.700 -0.374 0.000 0.784 132 H N -1.698 117.369 119.070 -0.005 0.000 2.428 132 H HA 0.086 4.642 4.556 -0.000 0.000 0.296 132 H C 1.952 177.282 175.328 0.003 0.000 1.062 132 H CA 1.143 57.192 56.048 0.002 0.000 1.350 132 H CB -0.674 29.093 29.762 0.007 0.000 1.403 132 H HN 0.230 nan 8.280 nan 0.000 0.533 133 M N 0.306 119.962 119.600 0.093 0.000 2.200 133 M HA -0.135 4.344 4.480 -0.000 0.000 0.265 133 M C 2.504 178.817 176.300 0.023 0.000 1.066 133 M CA 1.187 56.518 55.300 0.051 0.000 1.127 133 M CB -0.083 32.535 32.600 0.031 0.000 1.379 133 M HN 0.183 nan 8.290 nan 0.000 0.420 134 Q N 0.789 120.591 119.800 0.003 0.000 2.079 134 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 134 Q C 1.801 177.802 176.000 0.002 0.000 0.974 134 Q CA 1.549 57.348 55.803 -0.007 0.000 0.840 134 Q CB 0.097 28.820 28.738 -0.025 0.000 0.898 134 Q HN 0.277 nan 8.270 nan 0.000 0.430 135 K N -0.600 119.806 120.400 0.010 0.000 2.362 135 K HA -0.030 4.290 4.320 -0.000 0.000 0.200 135 K C 1.095 177.714 176.600 0.030 0.000 1.046 135 K CA 0.924 57.224 56.287 0.022 0.000 0.952 135 K CB 0.113 32.637 32.500 0.041 0.000 0.753 135 K HN 0.249 nan 8.250 nan 0.000 0.466 136 A N -0.426 122.414 122.820 0.033 0.000 2.423 136 A HA 0.314 4.634 4.320 -0.000 0.000 0.246 136 A C 0.994 178.587 177.584 0.014 0.000 1.278 136 A CA 0.336 52.390 52.037 0.028 0.000 0.903 136 A CB -0.175 18.847 19.000 0.037 0.000 0.997 136 A HN 0.310 nan 8.150 nan 0.000 0.510 137 G N -1.494 107.311 108.800 0.009 0.000 2.198 137 G HA2 0.268 4.227 3.960 -0.000 0.000 0.260 137 G HA3 0.268 4.227 3.960 -0.000 0.000 0.260 137 G C 1.030 175.928 174.900 -0.003 0.000 1.025 137 G CA 0.562 45.662 45.100 0.001 0.000 0.769 137 G HN 2.427 nan 8.290 nan 0.000 0.507 138 G N -2.792 106.007 108.800 -0.002 0.000 2.362 138 G HA2 0.653 4.613 3.960 -0.000 0.000 0.656 138 G HA3 0.653 4.613 3.960 -0.000 0.000 0.656 138 G C 0.242 175.137 174.900 -0.008 0.000 1.376 138 G CA 0.823 45.918 45.100 -0.008 0.000 0.971 138 G HN 2.432 nan 8.290 nan 0.000 0.636 139 G N -1.426 107.365 108.800 -0.015 0.000 2.430 139 G HA2 0.959 4.918 3.960 -0.000 0.000 0.300 139 G HA3 0.959 4.918 3.960 -0.000 0.000 0.300 139 G C -0.940 173.947 174.900 -0.022 0.000 1.330 139 G CA 0.831 45.924 45.100 -0.013 0.000 0.813 139 G HN 2.436 nan 8.290 nan 0.000 0.487 140 A N -0.232 122.580 122.820 -0.013 0.000 2.408 140 A HA 0.761 5.081 4.320 -0.000 0.000 0.295 140 A C -0.807 176.784 177.584 0.012 0.000 1.040 140 A CA -0.501 51.527 52.037 -0.016 0.000 0.707 140 A CB 0.948 19.926 19.000 -0.038 0.000 1.235 140 A HN 0.775 nan 8.150 nan 0.000 0.418 141 I N 2.150 122.725 120.570 0.007 0.000 2.392 141 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 141 I C -0.858 175.274 176.117 0.025 0.000 0.985 141 I CA -0.819 60.494 61.300 0.021 0.000 1.221 141 I CB 1.755 39.765 38.000 0.017 0.000 1.366 141 I HN 0.577 nan 8.210 nan 0.000 0.467 142 L N 6.923 128.169 121.223 0.038 0.000 2.441 142 L HA 0.482 4.822 4.340 -0.000 0.000 0.270 142 L C -1.150 175.734 176.870 0.024 0.000 0.973 142 L CA -0.236 54.628 54.840 0.040 0.000 0.842 142 L CB 1.378 43.483 42.059 0.077 0.000 1.239 142 L HN 0.452 nan 8.230 nan 0.000 0.406 143 N N 6.311 125.021 118.700 0.016 0.000 2.419 143 N HA 0.428 5.168 4.740 -0.000 0.000 0.277 143 N C -0.848 174.660 175.510 -0.005 0.000 1.006 143 N CA -0.475 52.577 53.050 0.003 0.000 0.923 143 N CB 2.287 40.776 38.487 0.002 0.000 1.140 143 N HN 0.430 nan 8.380 nan 0.000 0.488 144 I N 1.283 121.844 120.570 -0.016 0.000 2.281 144 I HA 0.128 4.298 4.170 -0.000 0.000 0.293 144 I C 1.272 177.369 176.117 -0.033 0.000 1.085 144 I CA 0.115 61.404 61.300 -0.017 0.000 1.257 144 I CB -0.174 37.815 38.000 -0.019 0.000 1.430 144 I HN 0.378 nan 8.210 nan 0.000 0.489 145 S N 4.681 120.359 115.700 -0.036 0.000 2.448 145 S HA 0.604 5.073 4.470 -0.000 0.000 0.271 145 S C 0.146 174.707 174.600 -0.066 0.000 1.145 145 S CA -0.249 57.908 58.200 -0.072 0.000 1.022 145 S CB 1.308 64.468 63.200 -0.067 0.000 1.202 145 S HN 0.661 nan 8.310 nan 0.000 0.479 146 S N -0.917 114.725 115.700 -0.098 0.000 2.564 146 S HA 0.436 4.906 4.470 -0.000 0.000 0.274 146 S C 0.603 175.172 174.600 -0.053 0.000 1.124 146 S CA -0.636 57.527 58.200 -0.063 0.000 0.869 146 S CB 1.115 64.240 63.200 -0.126 0.000 1.105 146 S HN 0.669 nan 8.310 nan 0.000 0.472 147 M N 2.367 121.964 119.600 -0.004 0.000 2.296 147 M HA 0.007 4.486 4.480 -0.000 0.000 0.265 147 M C 2.203 178.499 176.300 -0.007 0.000 1.064 147 M CA 1.451 56.751 55.300 0.000 0.000 1.109 147 M CB -0.574 32.039 32.600 0.022 0.000 1.396 147 M HN 0.813 nan 8.290 nan 0.000 0.430 148 A N 0.639 123.458 122.820 -0.001 0.000 2.131 148 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 148 A C 2.237 179.769 177.584 -0.086 0.000 1.158 148 A CA 1.730 53.759 52.037 -0.013 0.000 0.665 148 A CB -1.294 17.740 19.000 0.057 0.000 0.795 148 A HN 0.579 nan 8.150 nan 0.000 0.460 149 G N -1.511 107.214 108.800 -0.125 0.000 2.650 149 G HA2 0.051 4.011 3.960 -0.000 0.000 0.214 149 G HA3 0.051 4.011 3.960 -0.000 0.000 0.214 149 G C 1.263 176.126 174.900 -0.062 0.000 1.136 149 G CA 1.056 46.084 45.100 -0.120 0.000 0.789 149 G HN 0.575 nan 8.290 nan 0.000 0.536 150 E N -0.714 119.462 120.200 -0.040 0.000 2.441 150 E HA 0.137 4.487 4.350 -0.000 0.000 0.212 150 E C 0.534 177.126 176.600 -0.013 0.000 0.840 150 E CA -0.361 56.026 56.400 -0.023 0.000 1.143 150 E CB 0.424 30.115 29.700 -0.015 0.000 1.153 150 E HN 0.147 nan 8.360 nan 0.000 0.539 151 N N 0.216 118.912 118.700 -0.006 0.000 2.458 151 N HA 0.269 5.009 4.740 -0.000 0.000 0.271 151 N C -0.727 174.789 175.510 0.011 0.000 1.210 151 N CA 0.146 53.200 53.050 0.006 0.000 0.978 151 N CB 1.439 39.936 38.487 0.017 0.000 1.206 151 N HN 0.017 nan 8.380 nan 0.000 0.536 152 T N -1.745 112.819 114.554 0.016 0.000 2.879 152 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 152 T C -0.543 174.173 174.700 0.028 0.000 0.993 152 T CA -0.884 61.229 62.100 0.021 0.000 0.975 152 T CB 1.324 70.199 68.868 0.013 0.000 0.981 152 T HN 0.336 nan 8.240 nan 0.000 0.439 153 N N 0.749 119.473 118.700 0.040 0.000 3.039 153 N HA 0.436 5.176 4.740 -0.000 0.000 0.257 153 N C -1.196 174.343 175.510 0.049 0.000 1.497 153 N CA -0.537 52.538 53.050 0.042 0.000 0.861 153 N CB 2.627 41.143 38.487 0.048 0.000 1.479 153 N HN 0.523 nan 8.380 nan 0.000 0.547 154 V N 1.345 121.286 119.914 0.044 0.000 2.924 154 V HA 0.204 4.324 4.120 -0.000 0.000 0.305 154 V C 0.630 176.767 176.094 0.072 0.000 1.073 154 V CA 0.417 62.747 62.300 0.049 0.000 1.098 154 V CB 0.108 31.951 31.823 0.034 0.000 1.000 154 V HN 0.761 nan 8.190 nan 0.000 0.484 155 R N 2.579 123.138 120.500 0.098 0.000 3.651 155 R HA -0.209 4.131 4.340 -0.000 0.000 0.292 155 R C 0.200 176.574 176.300 0.123 0.000 1.161 155 R CA 0.953 57.120 56.100 0.112 0.000 0.787 155 R CB -1.406 28.939 30.300 0.076 0.000 1.249 155 R HN 0.622 nan 8.270 nan 0.000 0.476 156 M N -1.273 118.414 119.600 0.145 0.000 2.504 156 M HA 0.351 4.831 4.480 -0.000 0.000 0.370 156 M C 1.402 177.805 176.300 0.173 0.000 1.110 156 M CA 0.564 55.955 55.300 0.153 0.000 0.938 156 M CB 0.931 33.605 32.600 0.123 0.000 1.460 156 M HN 0.227 nan 8.290 nan 0.000 0.535 157 A N -0.317 122.644 122.820 0.234 0.000 1.883 157 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 157 A C 2.161 179.945 177.584 0.333 0.000 1.186 157 A CA 2.554 54.795 52.037 0.341 0.000 0.624 157 A CB -0.855 18.413 19.000 0.447 0.000 0.822 157 A HN 0.599 nan 8.150 nan 0.000 0.444 158 S N -2.459 113.345 115.700 0.174 0.000 2.404 158 S HA -0.067 4.403 4.470 -0.000 0.000 0.223 158 S C 1.976 176.430 174.600 -0.243 0.000 1.040 158 S CA 1.093 59.136 58.200 -0.262 0.000 0.957 158 S CB -0.734 62.323 63.200 -0.238 0.000 0.826 158 S HN 0.559 nan 8.310 nan 0.000 0.491 159 Y N 2.924 123.115 120.300 -0.181 0.000 2.243 159 Y HA 0.232 4.782 4.550 -0.000 0.000 0.293 159 Y C 2.475 178.260 175.900 -0.192 0.000 1.124 159 Y CA 0.896 58.873 58.100 -0.206 0.000 1.159 159 Y CB -0.958 37.432 38.460 -0.116 0.000 1.008 159 Y HN 0.290 nan 8.280 nan 0.000 0.527 160 G N -0.777 107.959 108.800 -0.107 0.000 2.404 160 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 160 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 160 G C 1.842 176.640 174.900 -0.170 0.000 1.174 160 G CA 1.297 46.313 45.100 -0.140 0.000 0.780 160 G HN 0.504 nan 8.290 nan 0.000 0.537 161 S N 1.070 116.712 115.700 -0.097 0.000 2.406 161 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 161 S C 2.492 176.987 174.600 -0.175 0.000 1.020 161 S CA 1.710 59.907 58.200 -0.006 0.000 0.965 161 S CB -0.459 62.885 63.200 0.240 0.000 0.798 161 S HN 0.566 nan 8.310 nan 0.000 0.488 162 S N 2.088 117.392 115.700 -0.660 0.000 2.387 162 S HA 0.079 4.549 4.470 -0.000 0.000 0.226 162 S C 1.841 176.087 174.600 -0.590 0.000 1.026 162 S CA 0.337 57.868 58.200 -1.114 0.000 0.972 162 S CB -0.398 61.757 63.200 -1.741 0.000 0.814 162 S HN 0.318 nan 8.310 nan 0.000 0.477 163 K N 1.938 122.011 120.400 -0.546 0.000 2.211 163 K HA 0.229 4.549 4.320 -0.000 0.000 0.203 163 K C 2.360 178.820 176.600 -0.233 0.000 1.050 163 K CA 1.129 57.170 56.287 -0.410 0.000 0.945 163 K CB -0.950 31.230 32.500 -0.532 0.000 0.732 163 K HN 0.532 nan 8.250 nan 0.000 0.451 164 A N 1.455 124.164 122.820 -0.185 0.000 1.898 164 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 164 A C 2.421 179.991 177.584 -0.024 0.000 1.181 164 A CA 1.764 53.752 52.037 -0.082 0.000 0.620 164 A CB -0.537 18.431 19.000 -0.053 0.000 0.819 164 A HN 0.261 nan 8.150 nan 0.000 0.442 165 A N -0.441 122.370 122.820 -0.016 0.000 1.940 165 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 165 A C 2.205 179.805 177.584 0.027 0.000 1.176 165 A CA 1.837 53.907 52.037 0.055 0.000 0.631 165 A CB -0.900 18.181 19.000 0.136 0.000 0.814 165 A HN 0.387 nan 8.150 nan 0.000 0.446 166 V N 0.878 120.762 119.914 -0.051 0.000 2.343 166 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 166 V C 2.297 178.390 176.094 -0.001 0.000 1.051 166 V CA 2.139 64.414 62.300 -0.040 0.000 1.036 166 V CB -1.004 30.758 31.823 -0.102 0.000 0.654 166 V HN 0.552 nan 8.190 nan 0.000 0.451 167 N N -0.213 118.486 118.700 -0.001 0.000 2.084 167 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 167 N C 1.897 177.464 175.510 0.094 0.000 1.030 167 N CA 1.819 54.888 53.050 0.032 0.000 0.849 167 N CB -0.498 38.002 38.487 0.021 0.000 1.012 167 N HN 0.620 nan 8.380 nan 0.000 0.423 168 H N 0.013 119.078 119.070 -0.008 0.000 2.448 168 H HA 0.143 4.699 4.556 -0.000 0.000 0.292 168 H C 1.871 177.208 175.328 0.014 0.000 1.035 168 H CA 0.415 56.465 56.048 0.004 0.000 1.349 168 H CB -0.315 29.446 29.762 -0.001 0.000 1.425 168 H HN 0.046 nan 8.280 nan 0.000 0.539 169 L N 0.091 121.330 121.223 0.027 0.000 2.013 169 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 169 L C 2.125 178.997 176.870 0.003 0.000 1.073 169 L CA 2.308 57.142 54.840 -0.009 0.000 0.753 169 L CB -1.024 41.054 42.059 0.033 0.000 0.890 169 L HN 0.283 nan 8.230 nan 0.000 0.432 170 T N -0.483 114.083 114.554 0.020 0.000 2.684 170 T HA -0.222 4.127 4.350 -0.000 0.000 0.267 170 T C 1.966 176.672 174.700 0.011 0.000 1.036 170 T CA 1.844 63.958 62.100 0.022 0.000 1.148 170 T CB -0.262 68.619 68.868 0.021 0.000 0.863 170 T HN 0.384 nan 8.240 nan 0.000 0.436 171 R N 0.911 121.408 120.500 -0.006 0.000 2.096 171 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 171 R C 2.454 178.779 176.300 0.042 0.000 1.127 171 R CA 1.192 57.297 56.100 0.009 0.000 0.968 171 R CB -0.206 30.096 30.300 0.003 0.000 0.861 171 R HN 0.425 nan 8.270 nan 0.000 0.440 172 N N 1.034 119.685 118.700 -0.081 0.000 2.197 172 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 172 N C 2.034 177.599 175.510 0.093 0.000 1.030 172 N CA 1.274 54.297 53.050 -0.045 0.000 0.851 172 N CB -0.019 38.340 38.487 -0.213 0.000 1.003 172 N HN 0.249 nan 8.380 nan 0.000 0.430 173 I N -0.499 120.112 120.570 0.067 0.000 2.700 173 I HA -0.013 4.157 4.170 -0.000 0.000 0.261 173 I C 2.197 178.364 176.117 0.084 0.000 1.219 173 I CA 0.842 62.203 61.300 0.101 0.000 1.463 173 I CB -0.279 37.800 38.000 0.133 0.000 1.092 173 I HN -0.131 nan 8.210 nan 0.000 0.452 174 A N 1.377 124.235 122.820 0.063 0.000 1.986 174 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 174 A C 1.993 179.542 177.584 -0.058 0.000 1.171 174 A CA 1.806 53.832 52.037 -0.019 0.000 0.640 174 A CB -1.175 17.781 19.000 -0.072 0.000 0.811 174 A HN 0.532 nan 8.150 nan 0.000 0.451 175 F N 0.412 120.337 119.950 -0.042 0.000 2.163 175 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 175 F C 2.181 177.971 175.800 -0.017 0.000 1.094 175 F CA 1.631 59.611 58.000 -0.034 0.000 1.290 175 F CB -0.144 38.833 39.000 -0.038 0.000 1.017 175 F HN 0.217 nan 8.300 nan 0.000 0.483 176 D N -0.105 120.393 120.400 0.163 0.000 2.084 176 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 176 D C 2.328 178.659 176.300 0.051 0.000 0.985 176 D CA 2.023 56.082 54.000 0.098 0.000 0.826 176 D CB -0.709 40.149 40.800 0.095 0.000 0.978 176 D HN 0.284 nan 8.370 nan 0.000 0.456 177 V N -1.330 118.604 119.914 0.033 0.000 3.623 177 V HA 0.292 4.412 4.120 -0.000 0.000 0.271 177 V C 1.987 178.071 176.094 -0.017 0.000 1.248 177 V CA 1.041 63.344 62.300 0.005 0.000 1.156 177 V CB -0.316 31.508 31.823 0.003 0.000 0.870 177 V HN 0.064 nan 8.190 nan 0.000 0.453 178 G N 1.689 110.467 108.800 -0.036 0.000 2.514 178 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 178 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 178 G C -0.010 174.867 174.900 -0.037 0.000 1.198 178 G CA 1.458 46.517 45.100 -0.069 0.000 0.780 178 G HN 0.626 nan 8.290 nan 0.000 0.565 179 P HA -0.002 nan 4.420 nan 0.000 0.225 179 P C 1.710 179.006 177.300 -0.005 0.000 1.148 179 P CA 0.897 63.994 63.100 -0.006 0.000 0.779 179 P CB -0.050 31.654 31.700 0.006 0.000 0.780 180 M N -2.145 117.449 119.600 -0.009 0.000 2.628 180 M HA 0.229 4.709 4.480 -0.000 0.000 0.232 180 M C 1.116 177.409 176.300 -0.012 0.000 1.128 180 M CA 0.722 56.015 55.300 -0.011 0.000 1.040 180 M CB -0.593 31.999 32.600 -0.014 0.000 1.608 180 M HN 0.006 nan 8.290 nan 0.000 0.507 181 G N 2.099 110.891 108.800 -0.013 0.000 2.168 181 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 181 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 181 G C -0.016 174.873 174.900 -0.019 0.000 0.997 181 G CA -0.006 45.086 45.100 -0.013 0.000 0.708 181 G HN 0.526 nan 8.290 nan 0.000 0.520 182 I N 0.102 120.658 120.570 -0.024 0.000 2.359 182 I HA 0.479 4.649 4.170 -0.000 0.000 0.294 182 I C 0.778 176.869 176.117 -0.043 0.000 0.987 182 I CA -0.904 60.380 61.300 -0.027 0.000 1.225 182 I CB 1.315 39.304 38.000 -0.018 0.000 1.366 182 I HN -0.004 nan 8.210 nan 0.000 0.466 183 R N 4.743 125.213 120.500 -0.049 0.000 2.428 183 R HA 0.722 5.062 4.340 -0.000 0.000 0.294 183 R C -1.243 175.027 176.300 -0.051 0.000 1.000 183 R CA -0.759 55.300 56.100 -0.069 0.000 0.960 183 R CB 1.947 32.196 30.300 -0.085 0.000 1.076 183 R HN 0.354 nan 8.270 nan 0.000 0.475 184 V N 2.955 122.837 119.914 -0.054 0.000 2.525 184 V HA 0.435 4.555 4.120 -0.000 0.000 0.299 184 V C -0.522 175.554 176.094 -0.030 0.000 1.034 184 V CA -0.975 61.309 62.300 -0.027 0.000 0.863 184 V CB 1.593 33.412 31.823 -0.006 0.000 0.999 184 V HN 0.783 nan 8.190 nan 0.000 0.423 185 N N 1.901 120.591 118.700 -0.016 0.000 2.571 185 N HA 0.882 5.622 4.740 -0.000 0.000 0.273 185 N C -0.758 174.758 175.510 0.009 0.000 1.340 185 N CA -0.403 52.641 53.050 -0.010 0.000 0.789 185 N CB 2.801 41.275 38.487 -0.021 0.000 1.514 185 N HN 0.828 nan 8.380 nan 0.000 0.499 186 A N 0.411 123.240 122.820 0.015 0.000 2.469 186 A HA 0.829 5.149 4.320 -0.000 0.000 0.299 186 A C -1.064 176.536 177.584 0.027 0.000 1.098 186 A CA -0.496 51.552 52.037 0.017 0.000 0.737 186 A CB 1.126 20.131 19.000 0.008 0.000 1.312 186 A HN 0.560 nan 8.150 nan 0.000 0.414 187 I N 0.670 121.255 120.570 0.025 0.000 2.465 187 I HA 0.561 4.731 4.170 -0.000 0.000 0.291 187 I C 0.251 176.377 176.117 0.014 0.000 1.014 187 I CA -0.435 60.884 61.300 0.032 0.000 1.093 187 I CB 2.188 40.215 38.000 0.045 0.000 1.267 187 I HN 0.714 nan 8.210 nan 0.000 0.431 188 A N 8.456 131.285 122.820 0.015 0.000 2.273 188 A HA 0.712 5.032 4.320 -0.000 0.000 0.320 188 A C -2.645 174.949 177.584 0.017 0.000 1.358 188 A CA -1.491 50.550 52.037 0.007 0.000 0.910 188 A CB 0.048 19.048 19.000 0.000 0.000 1.159 188 A HN 0.313 nan 8.150 nan 0.000 0.526 189 P HA 0.358 nan 4.420 nan 0.000 0.294 189 P C 0.542 177.857 177.300 0.025 0.000 1.294 189 P CA 0.119 63.232 63.100 0.022 0.000 0.827 189 P CB 1.690 33.402 31.700 0.020 0.000 0.992 190 G N 2.108 110.922 108.800 0.024 0.000 2.570 190 G HA2 0.387 4.346 3.960 -0.000 0.000 0.276 190 G HA3 0.387 4.346 3.960 -0.000 0.000 0.276 190 G C -0.289 174.624 174.900 0.022 0.000 1.346 190 G CA -0.478 44.636 45.100 0.025 0.000 1.034 190 G HN 0.625 nan 8.290 nan 0.000 0.512 191 A N -0.288 122.544 122.820 0.020 0.000 2.515 191 A HA 0.402 4.722 4.320 -0.000 0.000 0.263 191 A C 0.171 177.760 177.584 0.009 0.000 1.096 191 A CA -0.054 51.991 52.037 0.014 0.000 0.769 191 A CB -0.250 18.756 19.000 0.011 0.000 1.040 191 A HN 0.371 nan 8.150 nan 0.000 0.505 192 I N 2.820 123.394 120.570 0.007 0.000 2.315 192 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 192 I C 1.021 177.139 176.117 0.001 0.000 1.006 192 I CA -0.264 61.039 61.300 0.005 0.000 1.265 192 I CB 0.573 38.575 38.000 0.005 0.000 1.387 192 I HN 0.738 nan 8.210 nan 0.000 0.475 193 K N 4.772 125.172 120.400 0.001 0.000 2.349 193 K HA 0.653 4.973 4.320 -0.000 0.000 0.289 193 K C 0.157 176.757 176.600 -0.001 0.000 1.064 193 K CA 0.126 56.412 56.287 -0.001 0.000 0.947 193 K CB -0.398 32.102 32.500 -0.001 0.000 1.007 193 K HN 0.971 nan 8.250 nan 0.000 0.478 204 E N 0.454 120.647 120.200 -0.011 0.000 2.060 204 E HA 0.178 4.528 4.350 -0.000 0.000 0.189 204 E C 2.130 178.720 176.600 -0.016 0.000 0.974 204 E CA 1.639 58.032 56.400 -0.012 0.000 0.808 204 E CB -1.153 28.540 29.700 -0.011 0.000 0.768 204 E HN 0.305 nan 8.360 nan 0.000 0.453 205 I N 0.975 121.537 120.570 -0.014 0.000 2.493 205 I HA 0.031 4.201 4.170 -0.000 0.000 0.254 205 I C 2.319 178.425 176.117 -0.019 0.000 1.160 205 I CA 2.154 63.444 61.300 -0.016 0.000 1.445 205 I CB -0.678 37.314 38.000 -0.013 0.000 1.086 205 I HN 0.544 nan 8.210 nan 0.000 0.433 206 E N 0.581 120.771 120.200 -0.017 0.000 2.107 206 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 206 E C 2.725 179.311 176.600 -0.022 0.000 0.982 206 E CA 1.343 57.733 56.400 -0.017 0.000 0.809 206 E CB -0.054 29.638 29.700 -0.013 0.000 0.756 206 E HN 0.718 nan 8.360 nan 0.000 0.459 207 R N 0.637 121.123 120.500 -0.023 0.000 2.081 207 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 207 R C 2.206 178.480 176.300 -0.044 0.000 1.131 207 R CA 1.660 57.742 56.100 -0.029 0.000 0.960 207 R CB -1.399 28.886 30.300 -0.025 0.000 0.856 207 R HN 0.281 nan 8.270 nan 0.000 0.436 208 A N 0.067 122.860 122.820 -0.045 0.000 2.014 208 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 208 A C 2.448 179.989 177.584 -0.071 0.000 1.163 208 A CA 1.458 53.458 52.037 -0.062 0.000 0.652 208 A CB -0.245 18.727 19.000 -0.047 0.000 0.808 208 A HN 0.534 nan 8.150 nan 0.000 0.449 209 M N -1.106 118.466 119.600 -0.047 0.000 2.229 209 M HA -0.048 4.431 4.480 -0.000 0.000 0.264 209 M C 0.946 177.220 176.300 -0.042 0.000 1.063 209 M CA 0.983 56.261 55.300 -0.037 0.000 1.114 209 M CB -0.101 32.487 32.600 -0.020 0.000 1.387 209 M HN 0.280 nan 8.290 nan 0.000 0.420 210 L N 0.451 121.647 121.223 -0.046 0.000 2.612 210 L HA 0.037 4.377 4.340 -0.000 0.000 0.230 210 L C 2.490 179.321 176.870 -0.064 0.000 1.140 210 L CA 0.988 55.806 54.840 -0.038 0.000 0.896 210 L CB -1.412 40.632 42.059 -0.025 0.000 1.065 210 L HN 0.156 nan 8.230 nan 0.000 0.447 211 K N -1.426 118.888 120.400 -0.143 0.000 2.209 211 K HA -0.100 4.219 4.320 -0.000 0.000 0.204 211 K C 1.134 177.564 176.600 -0.284 0.000 1.048 211 K CA 1.548 57.679 56.287 -0.260 0.000 0.940 211 K CB -0.676 31.576 32.500 -0.414 0.000 0.729 211 K HN 0.488 nan 8.250 nan 0.000 0.451 212 H N -0.365 118.707 119.070 0.002 0.000 2.505 212 H HA 0.242 4.798 4.556 -0.000 0.000 0.260 212 H C -0.813 174.517 175.328 0.003 0.000 1.168 212 H CA -0.256 55.793 56.048 0.003 0.000 0.945 212 H CB 0.107 29.871 29.762 0.003 0.000 1.800 212 H HN 0.211 nan 8.280 nan 0.000 0.586 213 T N 2.686 117.289 114.554 0.082 0.000 2.963 213 T HA 0.164 4.514 4.350 -0.000 0.000 0.343 213 T C -1.625 173.097 174.700 0.036 0.000 1.146 213 T CA -1.256 60.874 62.100 0.050 0.000 1.016 213 T CB 2.155 71.039 68.868 0.027 0.000 1.046 213 T HN 0.033 nan 8.240 nan 0.000 0.496 214 P HA -0.074 nan 4.420 nan 0.000 0.217 214 P C 1.317 178.626 177.300 0.016 0.000 1.151 214 P CA 1.014 64.130 63.100 0.027 0.000 0.849 214 P CB 0.132 31.845 31.700 0.023 0.000 0.787 215 L N -2.663 118.568 121.223 0.012 0.000 2.552 215 L HA 0.112 4.452 4.340 -0.000 0.000 0.227 215 L C 1.519 178.391 176.870 0.004 0.000 1.146 215 L CA 0.761 55.604 54.840 0.006 0.000 0.858 215 L CB -1.178 40.884 42.059 0.004 0.000 0.969 215 L HN 0.141 nan 8.230 nan 0.000 0.451 216 G N 1.682 110.485 108.800 0.006 0.000 2.179 216 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.257 216 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.257 216 G C 0.263 175.162 174.900 -0.002 0.000 1.010 216 G CA 0.708 45.808 45.100 0.001 0.000 0.736 216 G HN 0.595 nan 8.290 nan 0.000 0.513 217 R N -1.905 118.595 120.500 -0.000 0.000 2.707 217 R HA 0.813 5.153 4.340 -0.000 0.000 0.272 217 R C -0.814 175.486 176.300 0.001 0.000 1.011 217 R CA -1.258 54.841 56.100 -0.001 0.000 0.893 217 R CB 1.046 31.345 30.300 -0.002 0.000 1.233 217 R HN 0.191 nan 8.270 nan 0.000 0.464 218 L N 0.944 122.167 121.223 -0.000 0.000 2.456 218 L HA 0.521 4.861 4.340 -0.000 0.000 0.257 218 L C 0.586 177.457 176.870 0.003 0.000 1.162 218 L CA 0.493 55.334 54.840 0.001 0.000 0.808 218 L CB 1.323 43.382 42.059 -0.001 0.000 1.136 218 L HN 0.905 nan 8.230 nan 0.000 0.466 219 G N 0.788 109.591 108.800 0.005 0.000 2.572 219 G HA2 0.396 4.356 3.960 -0.000 0.000 0.261 219 G HA3 0.396 4.356 3.960 -0.000 0.000 0.261 219 G C -0.730 174.173 174.900 0.005 0.000 1.197 219 G CA -0.396 44.708 45.100 0.006 0.000 0.870 219 G HN 0.505 nan 8.290 nan 0.000 0.548 220 E N -0.224 119.979 120.200 0.006 0.000 2.212 220 E HA 0.426 4.776 4.350 -0.000 0.000 0.268 220 E C 1.131 177.735 176.600 0.007 0.000 0.902 220 E CA -0.456 55.947 56.400 0.005 0.000 0.779 220 E CB 1.845 31.548 29.700 0.005 0.000 1.172 220 E HN 0.394 nan 8.360 nan 0.000 0.409 221 A N 2.641 125.464 122.820 0.005 0.000 1.958 221 A HA -0.305 4.015 4.320 -0.000 0.000 0.221 221 A C 1.918 179.507 177.584 0.009 0.000 1.178 221 A CA 2.204 54.244 52.037 0.004 0.000 0.642 221 A CB -0.236 18.764 19.000 -0.001 0.000 0.816 221 A HN 0.479 nan 8.150 nan 0.000 0.453 222 Q N 0.137 119.944 119.800 0.012 0.000 2.124 222 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 222 Q C 1.411 177.427 176.000 0.028 0.000 0.977 222 Q CA 1.941 57.757 55.803 0.021 0.000 0.850 222 Q CB -0.390 28.358 28.738 0.018 0.000 0.901 222 Q HN 0.640 nan 8.270 nan 0.000 0.429 223 D N -0.139 120.273 120.400 0.020 0.000 2.133 223 D HA -0.197 4.442 4.640 -0.000 0.000 0.192 223 D C 1.655 177.977 176.300 0.037 0.000 1.001 223 D CA 1.448 55.461 54.000 0.022 0.000 0.844 223 D CB -0.123 40.686 40.800 0.015 0.000 0.944 223 D HN 0.324 nan 8.370 nan 0.000 0.447 224 I N 0.784 121.375 120.570 0.035 0.000 2.353 224 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 224 I C 2.480 178.637 176.117 0.066 0.000 1.119 224 I CA 0.580 61.906 61.300 0.043 0.000 1.417 224 I CB -1.509 36.505 38.000 0.024 0.000 1.078 224 I HN -0.122 nan 8.210 nan 0.000 0.421 225 A N 1.140 123.996 122.820 0.059 0.000 1.968 225 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 225 A C 2.088 179.774 177.584 0.169 0.000 1.169 225 A CA 1.260 53.354 52.037 0.095 0.000 0.638 225 A CB -0.579 18.456 19.000 0.059 0.000 0.812 225 A HN 0.377 nan 8.150 nan 0.000 0.446 226 N N 0.748 119.519 118.700 0.118 0.000 2.084 226 N HA -0.113 4.626 4.740 -0.000 0.000 0.190 226 N C 1.884 177.493 175.510 0.164 0.000 1.030 226 N CA 1.672 54.791 53.050 0.115 0.000 0.849 226 N CB -0.542 37.977 38.487 0.054 0.000 1.012 226 N HN 0.456 nan 8.380 nan 0.000 0.423 227 A N 0.836 123.748 122.820 0.153 0.000 1.929 227 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 227 A C 2.344 180.082 177.584 0.257 0.000 1.176 227 A CA 1.650 53.810 52.037 0.205 0.000 0.628 227 A CB -0.753 18.332 19.000 0.143 0.000 0.816 227 A HN 0.297 nan 8.150 nan 0.000 0.444 228 A N -0.267 122.693 122.820 0.235 0.000 1.908 228 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 228 A C 2.129 179.960 177.584 0.412 0.000 1.181 228 A CA 1.839 54.062 52.037 0.311 0.000 0.627 228 A CB -0.606 18.553 19.000 0.266 0.000 0.818 228 A HN 0.724 nan 8.150 nan 0.000 0.445 229 L N -1.459 119.989 121.223 0.375 0.000 2.056 229 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 229 L C 2.177 179.079 176.870 0.054 0.000 1.078 229 L CA 2.300 57.181 54.840 0.069 0.000 0.749 229 L CB -0.858 41.257 42.059 0.094 0.000 0.901 229 L HN 0.434 nan 8.230 nan 0.000 0.433 230 F N 0.094 120.088 119.950 0.074 0.000 2.046 230 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 230 F C 2.074 177.884 175.800 0.016 0.000 1.123 230 F CA 2.085 60.145 58.000 0.101 0.000 1.199 230 F CB -0.671 38.426 39.000 0.162 0.000 0.972 230 F HN 0.059 nan 8.300 nan 0.000 0.474 231 L N -0.573 120.524 121.223 -0.209 0.000 2.127 231 L HA -0.284 4.056 4.340 -0.000 0.000 0.211 231 L C 2.375 179.101 176.870 -0.240 0.000 1.089 231 L CA 1.252 55.899 54.840 -0.321 0.000 0.757 231 L CB -0.875 41.149 42.059 -0.058 0.000 0.899 231 L HN 0.322 nan 8.230 nan 0.000 0.434 232 C N -0.957 118.251 119.300 -0.153 0.000 2.696 232 C HA 0.076 4.536 4.460 -0.000 0.000 0.264 232 C C 1.785 176.627 174.990 -0.247 0.000 1.288 232 C CA -0.246 58.678 59.018 -0.157 0.000 1.717 232 C CB -0.885 26.801 27.740 -0.091 0.000 1.893 232 C HN 0.541 nan 8.230 nan 0.000 0.577 233 S N 2.036 117.564 115.700 -0.287 0.000 2.652 233 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 233 S C -1.406 173.032 174.600 -0.271 0.000 1.243 233 S CA -0.725 57.313 58.200 -0.268 0.000 0.999 233 S CB 0.909 63.968 63.200 -0.235 0.000 0.973 233 S HN 0.180 nan 8.310 nan 0.000 0.544 234 P HA 0.053 nan 4.420 nan 0.000 0.239 234 P C 0.938 178.079 177.300 -0.264 0.000 1.184 234 P CA 0.855 63.835 63.100 -0.200 0.000 0.760 234 P CB -0.337 31.280 31.700 -0.138 0.000 0.884 235 A N 0.164 122.734 122.820 -0.417 0.000 2.167 235 A HA 0.296 4.615 4.320 -0.000 0.000 0.214 235 A C 1.890 179.276 177.584 -0.331 0.000 1.151 235 A CA 0.924 52.661 52.037 -0.500 0.000 0.735 235 A CB -0.560 17.706 19.000 -1.224 0.000 0.802 235 A HN 0.224 nan 8.150 nan 0.000 0.467 236 A N -0.793 121.723 122.820 -0.506 0.000 2.827 236 A HA 0.654 4.974 4.320 -0.000 0.000 0.300 236 A C 1.508 178.939 177.584 -0.255 0.000 1.237 236 A CA 0.607 52.317 52.037 -0.545 0.000 0.964 236 A CB -0.579 17.768 19.000 -1.088 0.000 1.143 236 A HN 0.684 nan 8.150 nan 0.000 0.554 237 A N -0.939 121.800 122.820 -0.136 0.000 1.969 237 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 237 A C 1.329 178.963 177.584 0.082 0.000 1.169 237 A CA 1.052 53.060 52.037 -0.047 0.000 0.635 237 A CB -0.413 18.566 19.000 -0.035 0.000 0.810 237 A HN 0.773 nan 8.150 nan 0.000 0.445 238 W N 0.308 121.541 121.300 -0.112 0.000 3.151 238 W HA 0.468 5.128 4.660 -0.000 0.000 0.424 238 W C -0.587 175.884 176.519 -0.080 0.000 1.012 238 W CA -0.902 56.392 57.345 -0.084 0.000 2.018 238 W CB -0.016 29.408 29.460 -0.059 0.000 1.087 238 W HN 0.034 nan 8.180 nan 0.000 0.740 239 I N 2.146 122.657 120.570 -0.099 0.000 2.330 239 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 239 I C 0.345 176.347 176.117 -0.191 0.000 1.001 239 I CA -0.452 60.746 61.300 -0.171 0.000 1.193 239 I CB 1.251 39.178 38.000 -0.122 0.000 1.345 239 I HN -0.291 nan 8.210 nan 0.000 0.461 240 S N 3.398 118.960 115.700 -0.231 0.000 2.556 240 S HA 0.691 5.161 4.470 -0.000 0.000 0.271 240 S C 0.373 174.874 174.600 -0.166 0.000 1.135 240 S CA 0.297 58.385 58.200 -0.187 0.000 0.858 240 S CB 1.800 64.872 63.200 -0.214 0.000 1.114 240 S HN 1.046 nan 8.310 nan 0.000 0.468 241 G N 2.030 110.768 108.800 -0.103 0.000 2.148 241 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.254 241 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.254 241 G C -0.253 174.634 174.900 -0.023 0.000 0.981 241 G CA 0.254 45.322 45.100 -0.052 0.000 0.670 241 G HN 0.611 nan 8.290 nan 0.000 0.528 242 Q N -0.519 119.264 119.800 -0.029 0.000 2.222 242 Q HA 0.665 5.005 4.340 -0.000 0.000 0.252 242 Q C 0.069 176.078 176.000 0.014 0.000 0.926 242 Q CA -0.660 55.140 55.803 -0.005 0.000 0.899 242 Q CB 2.146 30.881 28.738 -0.005 0.000 1.250 242 Q HN 0.318 nan 8.270 nan 0.000 0.441 243 V N 3.180 123.108 119.914 0.024 0.000 2.350 243 V HA 0.242 4.362 4.120 -0.000 0.000 0.285 243 V C -0.682 175.431 176.094 0.032 0.000 1.014 243 V CA -0.790 61.526 62.300 0.026 0.000 0.831 243 V CB 1.392 33.229 31.823 0.023 0.000 1.000 243 V HN 0.519 nan 8.190 nan 0.000 0.433 244 L N 5.437 126.685 121.223 0.042 0.000 2.257 244 L HA 0.574 4.914 4.340 -0.000 0.000 0.290 244 L C 0.456 177.351 176.870 0.041 0.000 1.044 244 L CA 0.621 55.492 54.840 0.052 0.000 0.810 244 L CB 1.451 43.560 42.059 0.083 0.000 1.193 244 L HN 0.658 nan 8.230 nan 0.000 0.425 245 T N 4.894 119.467 114.554 0.032 0.000 2.749 245 T HA 0.415 4.765 4.350 -0.000 0.000 0.295 245 T C -0.202 174.515 174.700 0.027 0.000 0.936 245 T CA -0.277 61.838 62.100 0.025 0.000 1.060 245 T CB 0.726 69.605 68.868 0.019 0.000 0.904 245 T HN 0.339 nan 8.240 nan 0.000 0.500 246 V N 4.288 124.218 119.914 0.028 0.000 2.275 246 V HA 0.448 4.568 4.120 -0.000 0.000 0.272 246 V C 0.577 176.684 176.094 0.021 0.000 1.028 246 V CA -0.560 61.756 62.300 0.026 0.000 0.810 246 V CB 0.654 32.496 31.823 0.032 0.000 1.043 246 V HN 1.069 nan 8.190 nan 0.000 0.453 247 S N 1.486 117.197 115.700 0.019 0.000 3.088 247 S HA 0.329 4.799 4.470 -0.000 0.000 0.249 247 S C 1.038 175.649 174.600 0.019 0.000 0.877 247 S CA 0.324 58.536 58.200 0.020 0.000 1.184 247 S CB 0.440 63.653 63.200 0.023 0.000 1.170 247 S HN 1.685 nan 8.310 nan 0.000 0.603 248 G N 0.801 109.609 108.800 0.014 0.000 2.258 248 G HA2 0.111 4.071 3.960 -0.000 0.000 0.274 248 G HA3 0.111 4.071 3.960 -0.000 0.000 0.274 248 G C 1.350 176.259 174.900 0.015 0.000 1.021 248 G CA 0.734 45.842 45.100 0.012 0.000 0.798 248 G HN 2.123 nan 8.290 nan 0.000 0.507 249 G N -2.921 105.888 108.800 0.016 0.000 2.175 249 G HA2 0.312 4.271 3.960 -0.000 0.000 0.244 249 G HA3 0.312 4.271 3.960 -0.000 0.000 0.244 249 G C 1.352 176.266 174.900 0.023 0.000 0.982 249 G CA 0.879 45.989 45.100 0.017 0.000 0.641 249 G HN 2.429 nan 8.290 nan 0.000 0.527 250 G N -1.810 107.008 108.800 0.030 0.000 2.753 250 G HA2 0.775 4.735 3.960 -0.000 0.000 0.303 250 G HA3 0.775 4.735 3.960 -0.000 0.000 0.303 250 G C -0.635 174.293 174.900 0.046 0.000 1.242 250 G CA 0.588 45.713 45.100 0.041 0.000 0.810 250 G HN 1.654 nan 8.290 nan 0.000 0.515 251 V N -1.830 118.125 119.914 0.068 0.000 2.513 251 V HA 0.781 4.901 4.120 -0.000 0.000 0.299 251 V C -0.932 175.208 176.094 0.075 0.000 1.035 251 V CA -0.948 61.391 62.300 0.065 0.000 0.889 251 V CB 1.320 33.179 31.823 0.060 0.000 0.988 251 V HN 0.544 nan 8.190 nan 0.000 0.440 252 Q N 2.725 122.555 119.800 0.050 0.000 2.303 252 Q HA 0.748 5.088 4.340 -0.000 0.000 0.257 252 Q C 0.216 176.238 176.000 0.036 0.000 0.941 252 Q CA 0.620 56.444 55.803 0.035 0.000 0.931 252 Q CB 1.405 30.156 28.738 0.022 0.000 1.215 252 Q HN 1.168 nan 8.270 nan 0.000 0.437 253 E N 0.000 120.219 120.200 0.032 0.000 2.725 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 253 E CA 0.000 56.419 56.400 0.032 0.000 0.976 253 E CB 0.000 29.734 29.700 0.057 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440