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 1aqi_1_A DATA FIRST_RESID 21 DATA SEQUENCE VETPPEVVDF MVSLAEAPRG GRVLEPACAH GPFLRAFREA HGTGYRFVGV DATA SEQUENCE EIDPKALDLP PWAEGILADF LLWEPGEAFD LILGNPPYGI VXXXXXXXXX DATA SEQUENCE XXKAVKDLYK KAFSTWKGKY NLYGAFLEKA VRLLKPGGVL VFVVPATWLV DATA SEQUENCE LEDFALLREF LAREGKTSVY YLGEVFPQKK VSAVVIRFQK SGKGLSLWDT DATA SEQUENCE QESESGFTPI LWAEYPHWEG EIIRFETEET RKLEISGMPL GDLFHIRFAA DATA SEQUENCE RSPEFKKHPA VRKEPGPGLV PVLTGRNLKP GWVDYEKNHS GLWMPKERAK DATA SEQUENCE ELRDFYATPH LVVAHTKGTR VVAAWDERAY PWREEFHLLP KEGVRLDPST DATA SEQUENCE LVQWLNSEAM QKHVRTLYRD FVPHLTLRML ERLPVRREYG FHT 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 175.799 176.094 -0.492 0.000 1.182 21 V CA 0.000 61.948 62.300 -0.587 0.000 1.235 21 V CB 0.000 31.129 31.823 -1.157 0.000 1.184 22 E N 2.225 122.304 120.200 -0.202 0.000 2.331 22 E HA 0.524 4.925 4.350 0.085 0.000 0.272 22 E C -0.068 176.618 176.600 0.145 0.000 1.036 22 E CA -0.125 56.247 56.400 -0.046 0.000 0.864 22 E CB 1.844 31.546 29.700 0.003 0.000 1.035 22 E HN 0.925 nan 8.360 nan 0.000 0.408 23 T N 4.825 119.461 114.554 0.137 0.000 2.727 23 T HA 0.338 4.739 4.350 0.085 0.000 0.298 23 T C -2.211 172.571 174.700 0.137 0.000 0.942 23 T CA -1.440 60.802 62.100 0.237 0.000 0.997 23 T CB 0.801 69.783 68.868 0.190 0.000 0.917 23 T HN 0.144 nan 8.240 nan 0.000 0.487 24 P HA 0.118 nan 4.420 nan 0.000 0.269 24 P C -1.471 175.867 177.300 0.062 0.000 1.215 24 P CA -1.454 61.699 63.100 0.088 0.000 0.780 24 P CB 0.307 32.060 31.700 0.088 0.000 0.898 25 P HA -0.214 nan 4.420 nan 0.000 0.215 25 P C 1.087 178.417 177.300 0.051 0.000 1.153 25 P CA 1.727 64.835 63.100 0.014 0.000 0.853 25 P CB -0.022 31.679 31.700 0.003 0.000 0.788 26 E N 0.263 120.508 120.200 0.075 0.000 2.153 26 E HA -0.080 4.321 4.350 0.085 0.000 0.194 26 E C 2.129 178.905 176.600 0.294 0.000 0.988 26 E CA 0.936 57.412 56.400 0.126 0.000 0.811 26 E CB -1.604 28.105 29.700 0.016 0.000 0.746 26 E HN 0.144 nan 8.360 nan 0.000 0.466 27 V N 1.640 121.727 119.914 0.289 0.000 2.379 27 V HA -0.187 3.984 4.120 0.085 0.000 0.245 27 V C 2.682 178.924 176.094 0.246 0.000 1.044 27 V CA 1.319 63.777 62.300 0.265 0.000 1.036 27 V CB -0.375 31.519 31.823 0.119 0.000 0.664 27 V HN 0.085 nan 8.190 nan 0.000 0.453 28 V N 0.277 120.282 119.914 0.152 0.000 2.343 28 V HA -0.266 3.905 4.120 0.085 0.000 0.247 28 V C 2.306 178.477 176.094 0.127 0.000 1.051 28 V CA 2.177 64.523 62.300 0.077 0.000 1.036 28 V CB -0.711 30.984 31.823 -0.213 0.000 0.654 28 V HN 0.542 nan 8.190 nan 0.000 0.451 29 D N -0.488 119.989 120.400 0.129 0.000 2.123 29 D HA -0.184 4.507 4.640 0.085 0.000 0.196 29 D C 1.873 178.284 176.300 0.185 0.000 0.992 29 D CA 1.281 55.361 54.000 0.134 0.000 0.833 29 D CB -0.331 40.542 40.800 0.121 0.000 0.954 29 D HN 0.441 nan 8.370 nan 0.000 0.455 30 F N 0.986 120.992 119.950 0.094 0.000 2.134 30 F HA -0.130 4.448 4.527 0.085 0.000 0.299 30 F C 2.298 178.090 175.800 -0.013 0.000 1.097 30 F CA 1.265 59.293 58.000 0.046 0.000 1.264 30 F CB -0.314 38.719 39.000 0.056 0.000 1.001 30 F HN -0.126 nan 8.300 nan 0.000 0.479 31 M N -0.926 118.643 119.600 -0.051 0.000 2.175 31 M HA -0.161 4.370 4.480 0.085 0.000 0.264 31 M C 2.018 178.301 176.300 -0.028 0.000 1.063 31 M CA 1.187 56.416 55.300 -0.119 0.000 1.119 31 M CB -0.507 32.170 32.600 0.128 0.000 1.377 31 M HN -0.011 nan 8.290 nan 0.000 0.415 32 V N 0.225 120.204 119.914 0.108 0.000 2.515 32 V HA -0.206 3.965 4.120 0.085 0.000 0.250 32 V C 2.399 178.593 176.094 0.167 0.000 1.058 32 V CA 2.074 64.491 62.300 0.194 0.000 1.064 32 V CB -0.793 31.165 31.823 0.225 0.000 0.675 32 V HN 0.605 nan 8.190 nan 0.000 0.461 33 S N -0.844 114.877 115.700 0.035 0.000 2.522 33 S HA 0.084 4.605 4.470 0.085 0.000 0.227 33 S C 1.640 176.192 174.600 -0.080 0.000 0.986 33 S CA 0.708 58.914 58.200 0.010 0.000 0.929 33 S CB -0.263 62.921 63.200 -0.028 0.000 0.769 33 S HN 0.543 nan 8.310 nan 0.000 0.529 34 L N 0.735 121.837 121.223 -0.201 0.000 2.554 34 L HA 0.409 4.800 4.340 0.085 0.000 0.225 34 L C 1.243 178.056 176.870 -0.096 0.000 1.104 34 L CA 0.052 54.742 54.840 -0.250 0.000 0.866 34 L CB -0.234 41.536 42.059 -0.482 0.000 1.047 34 L HN 0.351 nan 8.230 nan 0.000 0.468 35 A N 1.445 124.254 122.820 -0.019 0.000 2.331 35 A HA 0.492 4.863 4.320 0.085 0.000 0.283 35 A C -0.142 177.466 177.584 0.039 0.000 1.142 35 A CA -0.183 51.863 52.037 0.016 0.000 0.812 35 A CB 0.252 19.294 19.000 0.070 0.000 1.074 35 A HN 0.361 nan 8.150 nan 0.000 0.497 36 E N 0.551 120.771 120.200 0.033 0.000 2.366 36 E HA 0.750 5.151 4.350 0.085 0.000 0.278 36 E C -1.009 175.629 176.600 0.064 0.000 0.923 36 E CA -0.923 55.524 56.400 0.079 0.000 0.761 36 E CB 2.004 31.763 29.700 0.097 0.000 1.231 36 E HN 1.188 nan 8.360 nan 0.000 0.443 37 A N 2.333 125.237 122.820 0.140 0.000 2.594 37 A HA 0.626 4.997 4.320 0.085 0.000 0.296 37 A C -2.810 174.954 177.584 0.299 0.000 1.061 37 A CA -1.230 50.889 52.037 0.137 0.000 0.689 37 A CB 1.264 20.259 19.000 -0.009 0.000 1.280 37 A HN 0.586 nan 8.150 nan 0.000 0.406 38 P HA 0.269 nan 4.420 nan 0.000 0.272 38 P C -0.554 176.893 177.300 0.245 0.000 1.223 38 P CA -0.211 63.010 63.100 0.202 0.000 0.784 38 P CB 0.542 32.307 31.700 0.109 0.000 0.923 39 R N 0.595 121.143 120.500 0.079 0.000 2.570 39 R HA 0.268 4.659 4.340 0.085 0.000 0.277 39 R C 1.416 177.656 176.300 -0.099 0.000 1.039 39 R CA 1.119 57.117 56.100 -0.169 0.000 1.065 39 R CB -0.439 29.756 30.300 -0.174 0.000 0.964 39 R HN 0.907 nan 8.270 nan 0.000 0.428 40 G N 1.604 110.301 108.800 -0.172 0.000 2.205 40 G HA2 -0.258 3.753 3.960 0.085 0.000 0.261 40 G HA3 -0.258 3.753 3.960 0.085 0.000 0.261 40 G C 0.513 175.428 174.900 0.025 0.000 0.980 40 G CA -0.095 44.968 45.100 -0.063 0.000 0.632 40 G HN 0.896 nan 8.290 nan 0.000 0.533 41 G N -0.240 108.638 108.800 0.130 0.000 2.527 41 G HA2 0.509 4.520 3.960 0.085 0.000 0.248 41 G HA3 0.509 4.520 3.960 0.085 0.000 0.248 41 G C 0.177 175.138 174.900 0.101 0.000 1.231 41 G CA -0.454 44.722 45.100 0.127 0.000 0.838 41 G HN 0.509 nan 8.290 nan 0.000 0.570 42 R N 0.023 120.557 120.500 0.056 0.000 2.298 42 R HA 0.356 4.747 4.340 0.085 0.000 0.310 42 R C -0.641 175.759 176.300 0.166 0.000 1.068 42 R CA -0.341 55.820 56.100 0.100 0.000 0.957 42 R CB 1.382 31.702 30.300 0.034 0.000 1.003 42 R HN 0.244 nan 8.270 nan 0.000 0.454 43 V N 5.278 125.240 119.914 0.080 0.000 2.448 43 V HA 0.386 4.557 4.120 0.085 0.000 0.295 43 V C -0.341 175.815 176.094 0.103 0.000 1.025 43 V CA -0.758 61.520 62.300 -0.037 0.000 0.859 43 V CB 1.740 33.392 31.823 -0.285 0.000 0.988 43 V HN 0.538 nan 8.190 nan 0.000 0.431 44 L N 4.305 125.511 121.223 -0.028 0.000 2.381 44 L HA 0.702 5.093 4.340 0.085 0.000 0.268 44 L C -0.730 176.056 176.870 -0.140 0.000 0.997 44 L CA -0.328 54.421 54.840 -0.151 0.000 0.818 44 L CB 2.216 43.881 42.059 -0.657 0.000 1.310 44 L HN 0.898 nan 8.230 nan 0.000 0.416 45 E N 5.712 125.836 120.200 -0.126 0.000 2.235 45 E HA 0.487 4.888 4.350 0.085 0.000 0.252 45 E C -2.581 173.876 176.600 -0.239 0.000 0.886 45 E CA -1.981 54.333 56.400 -0.144 0.000 0.767 45 E CB 1.971 31.639 29.700 -0.055 0.000 1.205 45 E HN 0.367 nan 8.360 nan 0.000 0.421 46 P HA 0.137 nan 4.420 nan 0.000 0.276 46 P C -0.789 176.325 177.300 -0.310 0.000 1.230 46 P CA 0.255 63.022 63.100 -0.555 0.000 0.776 46 P CB 1.259 32.345 31.700 -1.023 0.000 0.888 47 A N 2.117 124.832 122.820 -0.175 0.000 2.739 47 A HA -0.245 4.126 4.320 0.085 0.000 0.296 47 A C 1.532 179.023 177.584 -0.155 0.000 1.488 47 A CA 0.865 52.829 52.037 -0.122 0.000 0.746 47 A CB -2.391 16.496 19.000 -0.189 0.000 1.047 47 A HN 0.806 nan 8.150 nan 0.000 0.477 48 C N -2.587 116.631 119.300 -0.138 0.000 2.435 48 C HA 0.379 4.890 4.460 0.085 0.000 0.279 48 C C 2.403 177.325 174.990 -0.114 0.000 1.321 48 C CA 1.063 60.007 59.018 -0.123 0.000 1.752 48 C CB -1.341 26.329 27.740 -0.118 0.000 1.959 48 C HN 2.715 nan 8.230 nan 0.000 0.500 49 A N 2.057 124.835 122.820 -0.070 0.000 5.122 49 A HA -0.374 3.997 4.320 0.085 0.000 0.315 49 A C 1.250 178.842 177.584 0.014 0.000 1.926 49 A CA 2.270 54.306 52.037 -0.003 0.000 0.712 49 A CB -2.538 16.500 19.000 0.063 0.000 1.325 49 A HN 1.441 nan 8.150 nan 0.000 0.371 50 H N 0.108 119.137 119.070 -0.068 0.000 2.524 50 H HA 0.490 5.097 4.556 0.085 0.000 0.280 50 H C 1.175 176.455 175.328 -0.080 0.000 1.018 50 H CA 0.768 56.770 56.048 -0.078 0.000 1.165 50 H CB -0.476 29.245 29.762 -0.069 0.000 1.411 50 H HN 2.368 nan 8.280 nan 0.000 0.569 51 G N 1.596 110.193 108.800 -0.338 0.000 2.324 51 G HA2 -0.221 3.790 3.960 0.085 0.000 0.292 51 G HA3 -0.221 3.790 3.960 0.085 0.000 0.292 51 G C -1.715 173.023 174.900 -0.270 0.000 1.079 51 G CA 0.022 44.975 45.100 -0.245 0.000 1.026 51 G HN 0.413 nan 8.290 nan 0.000 0.506 52 P HA -0.052 nan 4.420 nan 0.000 0.216 52 P C 1.621 178.737 177.300 -0.307 0.000 1.150 52 P CA 0.939 63.804 63.100 -0.393 0.000 0.837 52 P CB -0.041 31.366 31.700 -0.488 0.000 0.786 53 F N -2.125 117.784 119.950 -0.069 0.000 2.335 53 F HA -0.013 4.565 4.527 0.085 0.000 0.296 53 F C 2.016 177.864 175.800 0.081 0.000 1.091 53 F CA 0.492 58.499 58.000 0.010 0.000 1.399 53 F CB -0.994 37.994 39.000 -0.020 0.000 1.067 53 F HN -0.211 nan 8.300 nan 0.000 0.520 54 L N 0.313 121.669 121.223 0.221 0.000 2.046 54 L HA -0.146 4.245 4.340 0.085 0.000 0.208 54 L C 2.359 179.383 176.870 0.257 0.000 1.077 54 L CA 1.666 56.654 54.840 0.245 0.000 0.747 54 L CB -0.894 41.271 42.059 0.177 0.000 0.896 54 L HN 0.010 nan 8.230 nan 0.000 0.432 55 R N -1.073 119.563 120.500 0.228 0.000 2.070 55 R HA -0.101 4.290 4.340 0.085 0.000 0.233 55 R C 2.250 178.606 176.300 0.093 0.000 1.137 55 R CA 1.348 57.577 56.100 0.215 0.000 0.945 55 R CB -0.694 29.696 30.300 0.151 0.000 0.845 55 R HN 0.365 nan 8.270 nan 0.000 0.430 56 A N 0.770 123.631 122.820 0.070 0.000 1.933 56 A HA -0.192 4.179 4.320 0.085 0.000 0.218 56 A C 1.999 179.665 177.584 0.136 0.000 1.175 56 A CA 1.144 53.215 52.037 0.058 0.000 0.628 56 A CB -0.631 18.368 19.000 -0.002 0.000 0.814 56 A HN 0.361 nan 8.150 nan 0.000 0.444 57 F N 0.285 120.279 119.950 0.073 0.000 2.102 57 F HA -0.133 4.445 4.527 0.085 0.000 0.298 57 F C 2.400 178.272 175.800 0.121 0.000 1.105 57 F CA 1.991 60.059 58.000 0.115 0.000 1.239 57 F CB -0.198 38.857 39.000 0.092 0.000 0.991 57 F HN 0.168 nan 8.300 nan 0.000 0.474 58 R N 0.472 121.070 120.500 0.163 0.000 2.091 58 R HA -0.182 4.208 4.340 0.085 0.000 0.238 58 R C 2.091 178.337 176.300 -0.090 0.000 1.136 58 R CA 2.058 58.140 56.100 -0.029 0.000 0.959 58 R CB -0.331 29.623 30.300 -0.577 0.000 0.856 58 R HN 0.417 nan 8.270 nan 0.000 0.437 59 E N -0.786 119.361 120.200 -0.088 0.000 2.204 59 E HA -0.129 4.272 4.350 0.085 0.000 0.194 59 E C 1.633 178.182 176.600 -0.085 0.000 0.989 59 E CA 1.044 57.396 56.400 -0.079 0.000 0.824 59 E CB 0.096 29.766 29.700 -0.050 0.000 0.756 59 E HN 0.427 nan 8.360 nan 0.000 0.477 60 A N 0.040 122.801 122.820 -0.099 0.000 2.014 60 A HA 0.012 4.383 4.320 0.085 0.000 0.210 60 A C 1.242 178.619 177.584 -0.344 0.000 1.188 60 A CA 0.625 52.555 52.037 -0.178 0.000 0.731 60 A CB -0.091 18.833 19.000 -0.126 0.000 0.858 60 A HN 0.135 nan 8.150 nan 0.000 0.464 61 H N -1.407 117.428 119.070 -0.391 0.000 2.827 61 H HA 0.443 5.050 4.556 0.085 0.000 0.269 61 H C 0.976 176.299 175.328 -0.009 0.000 1.031 61 H CA 0.447 56.272 56.048 -0.371 0.000 1.202 61 H CB 0.810 29.941 29.762 -1.051 0.000 1.511 61 H HN 0.728 nan 8.280 nan 0.000 0.517 62 G N -0.229 108.644 108.800 0.122 0.000 2.541 62 G HA2 -0.225 3.785 3.960 0.085 0.000 0.686 62 G HA3 -0.225 3.785 3.960 0.085 0.000 0.686 62 G C 0.869 175.971 174.900 0.336 0.000 1.286 62 G CA -0.139 45.068 45.100 0.178 0.000 0.894 62 G HN 0.294 nan 8.290 nan 0.000 0.575 63 T N -2.344 112.311 114.554 0.169 0.000 3.081 63 T HA 0.379 4.780 4.350 0.085 0.000 0.250 63 T C 1.831 176.619 174.700 0.147 0.000 1.100 63 T CA 1.442 63.667 62.100 0.208 0.000 1.038 63 T CB 0.455 69.348 68.868 0.041 0.000 0.962 63 T HN 1.935 nan 8.240 nan 0.000 0.516 64 G N 0.930 109.644 108.800 -0.143 0.000 3.353 64 G HA2 0.439 4.450 3.960 0.085 0.000 0.247 64 G HA3 0.439 4.450 3.960 0.085 0.000 0.247 64 G C -0.885 173.588 174.900 -0.711 0.000 1.025 64 G CA -0.360 44.502 45.100 -0.396 0.000 1.863 64 G HN 0.564 nan 8.290 nan 0.000 0.635 65 Y N -1.933 118.299 120.300 -0.114 0.000 2.655 65 Y HA 0.524 5.125 4.550 0.085 0.000 0.336 65 Y C 0.115 175.718 175.900 -0.494 0.000 1.154 65 Y CA -1.528 56.376 58.100 -0.326 0.000 1.055 65 Y CB 1.539 39.717 38.460 -0.470 0.000 1.295 65 Y HN 0.003 nan 8.280 nan 0.000 0.465 66 R N 1.575 121.954 120.500 -0.202 0.000 2.229 66 R HA 0.522 4.913 4.340 0.085 0.000 0.332 66 R C -2.048 174.172 176.300 -0.134 0.000 0.989 66 R CA -0.340 55.706 56.100 -0.090 0.000 0.842 66 R CB 0.205 30.524 30.300 0.032 0.000 1.119 66 R HN 0.548 nan 8.270 nan 0.000 0.456 67 F N 4.116 124.252 119.950 0.309 0.000 2.415 67 F HA 0.404 4.982 4.527 0.085 0.000 0.348 67 F C -0.078 175.855 175.800 0.222 0.000 1.119 67 F CA -0.669 57.509 58.000 0.296 0.000 1.069 67 F CB 1.822 41.098 39.000 0.460 0.000 1.124 67 F HN 0.071 nan 8.300 nan 0.000 0.472 68 V N 1.634 121.760 119.914 0.353 0.000 2.876 68 V HA 0.920 5.091 4.120 0.085 0.000 0.312 68 V C -0.099 176.050 176.094 0.091 0.000 1.085 68 V CA -0.940 61.501 62.300 0.234 0.000 0.945 68 V CB 2.043 34.079 31.823 0.355 0.000 1.017 68 V HN 0.907 nan 8.190 nan 0.000 0.428 69 G N 1.465 110.263 108.800 -0.004 0.000 2.687 69 G HA2 0.630 4.641 3.960 0.085 0.000 0.301 69 G HA3 0.630 4.641 3.960 0.085 0.000 0.301 69 G C -1.662 173.133 174.900 -0.174 0.000 1.416 69 G CA -0.503 44.543 45.100 -0.091 0.000 1.005 69 G HN 0.546 nan 8.290 nan 0.000 0.509 70 V N 1.631 121.400 119.914 -0.242 0.000 2.384 70 V HA 0.609 4.780 4.120 0.085 0.000 0.287 70 V C -0.457 175.534 176.094 -0.173 0.000 1.020 70 V CA -0.627 61.489 62.300 -0.306 0.000 0.850 70 V CB 1.321 32.877 31.823 -0.444 0.000 0.987 70 V HN 0.835 nan 8.190 nan 0.000 0.436 71 E N 3.424 123.545 120.200 -0.132 0.000 2.272 71 E HA 0.454 4.855 4.350 0.085 0.000 0.269 71 E C -0.023 176.555 176.600 -0.037 0.000 0.877 71 E CA -0.528 55.833 56.400 -0.066 0.000 0.755 71 E CB 2.022 31.683 29.700 -0.063 0.000 1.192 71 E HN 0.512 nan 8.360 nan 0.000 0.422 72 I N 1.872 122.448 120.570 0.008 0.000 3.030 72 I HA 0.122 4.343 4.170 0.085 0.000 0.270 72 I C -0.132 175.996 176.117 0.019 0.000 1.211 72 I CA 0.425 61.742 61.300 0.029 0.000 1.479 72 I CB 0.524 38.571 38.000 0.078 0.000 1.105 72 I HN 0.446 nan 8.210 nan 0.000 0.447 73 D N 1.609 122.014 120.400 0.008 0.000 2.412 73 D HA 0.173 4.864 4.640 0.085 0.000 0.224 73 D C -1.581 174.715 176.300 -0.007 0.000 1.093 73 D CA -2.710 51.292 54.000 0.003 0.000 0.850 73 D CB 1.340 42.141 40.800 0.002 0.000 1.046 73 D HN 0.062 nan 8.370 nan 0.000 0.507 74 P HA -0.173 nan 4.420 nan 0.000 0.221 74 P C 1.079 178.371 177.300 -0.014 0.000 1.145 74 P CA 0.833 63.926 63.100 -0.012 0.000 0.795 74 P CB 0.500 32.196 31.700 -0.007 0.000 0.775 75 K N -0.309 120.084 120.400 -0.011 0.000 2.296 75 K HA 0.067 4.438 4.320 0.085 0.000 0.200 75 K C 2.003 178.593 176.600 -0.016 0.000 1.048 75 K CA 0.852 57.131 56.287 -0.014 0.000 0.966 75 K CB -0.158 32.335 32.500 -0.012 0.000 0.754 75 K HN -0.003 nan 8.250 nan 0.000 0.466 76 A N 0.424 123.236 122.820 -0.014 0.000 2.044 76 A HA 0.072 4.443 4.320 0.085 0.000 0.213 76 A C 0.554 178.133 177.584 -0.009 0.000 1.169 76 A CA -0.153 51.877 52.037 -0.011 0.000 0.724 76 A CB 0.044 19.038 19.000 -0.011 0.000 0.840 76 A HN 0.231 nan 8.150 nan 0.000 0.463 77 L N 1.747 122.958 121.223 -0.020 0.000 2.638 77 L HA 0.261 4.652 4.340 0.085 0.000 0.273 77 L C -0.892 175.960 176.870 -0.031 0.000 1.147 77 L CA 0.359 55.180 54.840 -0.032 0.000 0.941 77 L CB -0.412 41.623 42.059 -0.041 0.000 1.251 77 L HN 0.222 nan 8.230 nan 0.000 0.479 78 D N 4.736 125.122 120.400 -0.023 0.000 2.468 78 D HA 0.287 4.978 4.640 0.085 0.000 0.272 78 D C -1.089 175.180 176.300 -0.051 0.000 1.221 78 D CA -0.202 53.783 54.000 -0.026 0.000 0.860 78 D CB 0.160 40.960 40.800 -0.001 0.000 1.190 78 D HN 0.419 nan 8.370 nan 0.000 0.509 79 L N 2.432 123.586 121.223 -0.114 0.000 2.334 79 L HA 0.627 5.018 4.340 0.085 0.000 0.275 79 L C -1.611 175.081 176.870 -0.297 0.000 1.036 79 L CA -1.734 52.974 54.840 -0.219 0.000 0.807 79 L CB 1.526 43.442 42.059 -0.239 0.000 1.231 79 L HN 0.209 nan 8.230 nan 0.000 0.438 80 P HA 0.189 nan 4.420 nan 0.000 0.272 80 P C -2.353 174.594 177.300 -0.588 0.000 1.240 80 P CA -1.309 61.471 63.100 -0.533 0.000 0.791 80 P CB 0.214 31.488 31.700 -0.710 0.000 0.978 81 P HA -0.158 nan 4.420 nan 0.000 0.216 81 P C 1.484 178.749 177.300 -0.060 0.000 1.154 81 P CA 1.708 64.731 63.100 -0.128 0.000 0.865 81 P CB -0.496 31.211 31.700 0.011 0.000 0.789 82 W N -0.930 120.407 121.300 0.061 0.000 2.611 82 W HA 0.324 5.035 4.660 0.085 0.000 0.251 82 W C 0.172 176.796 176.519 0.175 0.000 1.265 82 W CA 0.110 57.523 57.345 0.114 0.000 1.295 82 W CB -1.058 28.466 29.460 0.106 0.000 1.129 82 W HN -0.104 nan 8.180 nan 0.000 0.630 83 A N 1.467 124.175 122.820 -0.188 0.000 2.325 83 A HA 0.415 4.786 4.320 0.085 0.000 0.333 83 A C -0.623 176.960 177.584 -0.001 0.000 1.155 83 A CA -0.641 51.364 52.037 -0.054 0.000 0.814 83 A CB 1.182 19.917 19.000 -0.442 0.000 1.206 83 A HN 0.222 nan 8.150 nan 0.000 0.482 84 E N 1.400 121.663 120.200 0.105 0.000 2.146 84 E HA 0.482 4.883 4.350 0.085 0.000 0.282 84 E C 0.081 176.701 176.600 0.034 0.000 0.989 84 E CA -0.391 56.058 56.400 0.083 0.000 0.799 84 E CB 1.065 30.852 29.700 0.145 0.000 1.088 84 E HN 0.761 nan 8.360 nan 0.000 0.397 85 G N 4.858 113.654 108.800 -0.007 0.000 2.356 85 G HA2 0.491 4.502 3.960 0.085 0.000 0.322 85 G HA3 0.491 4.502 3.960 0.085 0.000 0.322 85 G C -0.577 174.295 174.900 -0.046 0.000 1.125 85 G CA -0.505 44.569 45.100 -0.043 0.000 0.885 85 G HN 0.462 nan 8.290 nan 0.000 0.467 86 I N 2.465 122.971 120.570 -0.106 0.000 2.418 86 I HA 0.277 4.498 4.170 0.085 0.000 0.287 86 I C -0.296 175.719 176.117 -0.171 0.000 1.008 86 I CA -0.774 60.434 61.300 -0.153 0.000 1.104 86 I CB 1.817 39.618 38.000 -0.330 0.000 1.264 86 I HN 0.280 nan 8.210 nan 0.000 0.438 87 L N 6.139 127.299 121.223 -0.104 0.000 2.282 87 L HA 0.657 5.048 4.340 0.085 0.000 0.287 87 L C 0.065 176.892 176.870 -0.072 0.000 1.075 87 L CA 0.049 54.846 54.840 -0.073 0.000 0.839 87 L CB 0.610 42.651 42.059 -0.031 0.000 1.219 87 L HN 0.872 nan 8.230 nan 0.000 0.434 88 A N 2.806 125.573 122.820 -0.089 0.000 2.566 88 A HA 0.314 4.685 4.320 0.085 0.000 0.290 88 A C -1.629 175.972 177.584 0.028 0.000 1.071 88 A CA -0.723 51.289 52.037 -0.040 0.000 0.658 88 A CB 1.237 20.173 19.000 -0.106 0.000 1.285 88 A HN 0.446 nan 8.150 nan 0.000 0.427 89 D N 0.731 121.195 120.400 0.106 0.000 2.393 89 D HA 0.260 4.951 4.640 0.085 0.000 0.232 89 D C 0.846 177.269 176.300 0.205 0.000 1.192 89 D CA -0.384 53.720 54.000 0.173 0.000 0.882 89 D CB -0.081 40.837 40.800 0.195 0.000 1.038 89 D HN 0.409 nan 8.370 nan 0.000 0.499 90 F N 4.137 124.108 119.950 0.036 0.000 2.111 90 F HA -0.268 4.310 4.527 0.085 0.000 0.300 90 F C 1.640 177.469 175.800 0.049 0.000 1.088 90 F CA 1.569 59.592 58.000 0.038 0.000 1.243 90 F CB -0.144 38.807 39.000 -0.082 0.000 0.996 90 F HN 0.458 nan 8.300 nan 0.000 0.483 91 L N -0.449 120.677 121.223 -0.162 0.000 2.265 91 L HA -0.187 4.204 4.340 0.085 0.000 0.215 91 L C 1.672 178.579 176.870 0.063 0.000 1.117 91 L CA 0.947 55.711 54.840 -0.127 0.000 0.782 91 L CB -0.513 41.455 42.059 -0.150 0.000 0.914 91 L HN 0.246 nan 8.230 nan 0.000 0.441 92 L N -2.475 118.814 121.223 0.110 0.000 2.959 92 L HA 0.138 4.529 4.340 0.085 0.000 0.259 92 L C -0.001 176.940 176.870 0.118 0.000 1.185 92 L CA -0.567 54.333 54.840 0.099 0.000 0.998 92 L CB 0.171 42.316 42.059 0.142 0.000 1.337 92 L HN 0.196 nan 8.230 nan 0.000 0.555 93 W N 2.623 123.861 121.300 -0.104 0.000 2.316 93 W HA 0.300 5.011 4.660 0.085 0.000 0.311 93 W C -0.024 176.448 176.519 -0.078 0.000 1.217 93 W CA -0.249 57.060 57.345 -0.061 0.000 1.199 93 W CB 0.803 30.255 29.460 -0.013 0.000 1.202 93 W HN -0.103 nan 8.180 nan 0.000 0.528 94 E N 7.909 127.878 120.200 -0.384 0.000 2.255 94 E HA 0.130 4.531 4.350 0.085 0.000 0.245 94 E C -1.480 174.739 176.600 -0.636 0.000 0.909 94 E CA -1.523 54.592 56.400 -0.476 0.000 0.747 94 E CB 1.324 30.890 29.700 -0.223 0.000 1.215 94 E HN 0.443 nan 8.360 nan 0.000 0.424 95 P HA -0.018 nan 4.420 nan 0.000 0.225 95 P C 0.864 178.001 177.300 -0.271 0.000 1.156 95 P CA 0.863 63.562 63.100 -0.667 0.000 0.787 95 P CB 0.516 31.684 31.700 -0.886 0.000 0.802 96 G N 1.043 109.693 108.800 -0.250 0.000 2.155 96 G HA2 -0.242 3.769 3.960 0.085 0.000 0.257 96 G HA3 -0.242 3.769 3.960 0.085 0.000 0.257 96 G C -0.097 174.720 174.900 -0.137 0.000 0.983 96 G CA 0.590 45.601 45.100 -0.150 0.000 0.676 96 G HN 0.670 nan 8.290 nan 0.000 0.528 97 E N -0.996 119.097 120.200 -0.178 0.000 2.367 97 E HA 0.811 5.212 4.350 0.085 0.000 0.273 97 E C -0.319 176.135 176.600 -0.243 0.000 0.903 97 E CA -0.713 55.553 56.400 -0.224 0.000 0.764 97 E CB 1.879 31.401 29.700 -0.296 0.000 1.252 97 E HN 1.030 nan 8.360 nan 0.000 0.446 98 A N 1.879 124.543 122.820 -0.260 0.000 2.337 98 A HA 0.718 5.089 4.320 0.085 0.000 0.331 98 A C -1.367 176.058 177.584 -0.265 0.000 1.137 98 A CA -0.683 51.284 52.037 -0.115 0.000 0.807 98 A CB 0.514 19.493 19.000 -0.035 0.000 1.250 98 A HN 0.477 nan 8.150 nan 0.000 0.468 99 F N -0.048 119.925 119.950 0.038 0.000 2.497 99 F HA 0.375 4.952 4.527 0.085 0.000 0.331 99 F C 1.101 176.915 175.800 0.024 0.000 1.060 99 F CA -0.560 57.467 58.000 0.044 0.000 0.989 99 F CB 1.592 40.638 39.000 0.076 0.000 1.245 99 F HN 0.685 nan 8.300 nan 0.000 0.486 100 D N 0.272 120.783 120.400 0.185 0.000 2.262 100 D HA 0.073 4.764 4.640 0.085 0.000 0.212 100 D C -0.245 176.092 176.300 0.062 0.000 0.964 100 D CA 1.083 55.139 54.000 0.093 0.000 0.875 100 D CB 0.752 41.589 40.800 0.062 0.000 0.996 100 D HN 0.141 nan 8.370 nan 0.000 0.497 101 L N 0.822 122.072 121.223 0.045 0.000 2.464 101 L HA 0.447 4.838 4.340 0.085 0.000 0.266 101 L C -1.802 175.031 176.870 -0.062 0.000 0.965 101 L CA -0.500 54.304 54.840 -0.060 0.000 0.833 101 L CB 2.389 44.312 42.059 -0.226 0.000 1.296 101 L HN -0.215 nan 8.230 nan 0.000 0.405 102 I N 6.203 126.727 120.570 -0.076 0.000 2.499 102 I HA 0.536 4.757 4.170 0.085 0.000 0.288 102 I C -1.362 174.711 176.117 -0.073 0.000 1.048 102 I CA -0.781 60.467 61.300 -0.086 0.000 1.062 102 I CB 1.853 39.807 38.000 -0.077 0.000 1.238 102 I HN 0.485 nan 8.210 nan 0.000 0.426 103 L N 4.273 125.465 121.223 -0.051 0.000 2.424 103 L HA 1.131 5.522 4.340 0.085 0.000 0.258 103 L C -0.194 176.515 176.870 -0.269 0.000 0.995 103 L CA -0.788 54.009 54.840 -0.073 0.000 0.821 103 L CB 1.221 43.179 42.059 -0.167 0.000 1.383 103 L HN 0.728 nan 8.230 nan 0.000 0.410 104 G N 0.373 108.791 108.800 -0.637 0.000 2.324 104 G HA2 0.211 4.222 3.960 0.085 0.000 0.293 104 G HA3 0.211 4.222 3.960 0.085 0.000 0.293 104 G C -2.174 172.082 174.900 -1.074 0.000 1.297 104 G CA -0.698 43.751 45.100 -1.086 0.000 0.853 104 G HN 0.955 nan 8.290 nan 0.000 0.535 105 N N 1.387 119.634 118.700 -0.755 0.000 2.569 105 N HA 0.557 5.348 4.740 0.085 0.000 0.254 105 N C -2.473 172.643 175.510 -0.657 0.000 1.004 105 N CA -1.465 51.264 53.050 -0.534 0.000 0.904 105 N CB 2.254 40.627 38.487 -0.191 0.000 1.165 105 N HN 0.410 nan 8.380 nan 0.000 0.513 106 P HA 0.304 nan 4.420 nan 0.000 0.276 106 P C -2.901 173.995 177.300 -0.673 0.000 1.244 106 P CA -1.327 61.222 63.100 -0.919 0.000 0.801 106 P CB 0.919 32.066 31.700 -0.920 0.000 1.006 107 P HA 0.083 nan 4.420 nan 0.000 0.271 107 P C -0.877 176.344 177.300 -0.132 0.000 1.216 107 P CA 0.358 63.183 63.100 -0.458 0.000 0.776 107 P CB 0.172 31.681 31.700 -0.318 0.000 0.881 108 Y N 1.051 121.250 120.300 -0.169 0.000 2.387 108 Y HA 0.680 5.281 4.550 0.085 0.000 0.330 108 Y C 1.396 177.290 175.900 -0.009 0.000 1.133 108 Y CA -0.747 57.330 58.100 -0.039 0.000 1.152 108 Y CB 1.087 39.499 38.460 -0.079 0.000 1.215 108 Y HN 0.851 nan 8.280 nan 0.000 0.466 109 G N 1.156 110.079 108.800 0.205 0.000 2.357 109 G HA2 0.117 4.128 3.960 0.085 0.000 0.643 109 G HA3 0.117 4.128 3.960 0.085 0.000 0.643 109 G C -1.488 173.462 174.900 0.082 0.000 1.358 109 G CA -1.053 44.118 45.100 0.119 0.000 0.986 109 G HN 0.536 nan 8.290 nan 0.000 0.620 110 I N -0.467 120.156 120.570 0.089 0.000 3.062 110 I HA 0.773 4.993 4.170 0.085 0.000 0.316 110 I C 1.023 177.238 176.117 0.162 0.000 1.041 110 I CA -1.271 60.097 61.300 0.115 0.000 1.069 110 I CB 1.570 39.632 38.000 0.104 0.000 1.300 110 I HN 0.723 nan 8.210 nan 0.000 0.518 124 A N 1.546 124.284 122.820 -0.136 0.000 1.760 124 A HA -0.323 4.048 4.320 0.085 0.000 0.219 124 A C 1.458 178.890 177.584 -0.252 0.000 0.582 124 A CA 1.825 53.766 52.037 -0.160 0.000 1.165 124 A CB -2.539 16.393 19.000 -0.113 0.000 1.428 124 A HN 1.701 nan 8.150 nan 0.000 0.712 125 V N 0.053 119.798 119.914 -0.281 0.000 2.453 125 V HA -0.078 4.093 4.120 0.085 0.000 0.247 125 V C 2.175 177.763 176.094 -0.843 0.000 1.048 125 V CA 3.120 65.119 62.300 -0.501 0.000 1.049 125 V CB -0.743 30.885 31.823 -0.324 0.000 0.672 125 V HN 1.020 nan 8.190 nan 0.000 0.457 126 K N 0.290 120.444 120.400 -0.411 0.000 1.967 126 K HA -0.222 4.149 4.320 0.085 0.000 0.212 126 K C 2.179 178.574 176.600 -0.342 0.000 1.044 126 K CA 2.032 58.175 56.287 -0.239 0.000 0.942 126 K CB -0.917 31.570 32.500 -0.023 0.000 0.726 126 K HN 0.415 nan 8.250 nan 0.000 0.440 127 D N 0.694 120.938 120.400 -0.260 0.000 2.191 127 D HA -0.228 4.463 4.640 0.085 0.000 0.190 127 D C 1.911 178.052 176.300 -0.265 0.000 1.007 127 D CA 1.305 55.158 54.000 -0.246 0.000 0.865 127 D CB -0.172 40.526 40.800 -0.169 0.000 0.929 127 D HN 0.226 nan 8.370 nan 0.000 0.447 128 L N 0.376 121.436 121.223 -0.270 0.000 1.990 128 L HA -0.249 4.142 4.340 0.085 0.000 0.213 128 L C 2.438 179.206 176.870 -0.169 0.000 1.072 128 L CA 1.737 56.440 54.840 -0.229 0.000 0.755 128 L CB -1.267 40.631 42.059 -0.270 0.000 0.889 128 L HN 0.152 nan 8.230 nan 0.000 0.432 129 Y N 0.694 120.858 120.300 -0.227 0.000 2.114 129 Y HA -0.269 4.332 4.550 0.085 0.000 0.282 129 Y C 2.683 178.368 175.900 -0.357 0.000 1.165 129 Y CA 1.140 59.133 58.100 -0.178 0.000 1.148 129 Y CB -0.900 37.439 38.460 -0.202 0.000 0.972 129 Y HN 0.251 nan 8.280 nan 0.000 0.504 130 K N 0.359 120.437 120.400 -0.538 0.000 2.074 130 K HA -0.226 4.145 4.320 0.085 0.000 0.209 130 K C 1.941 178.384 176.600 -0.261 0.000 1.048 130 K CA 1.856 57.785 56.287 -0.597 0.000 0.926 130 K CB -0.281 31.866 32.500 -0.587 0.000 0.713 130 K HN 0.377 nan 8.250 nan 0.000 0.444 131 K N 0.522 120.787 120.400 -0.226 0.000 2.057 131 K HA -0.076 4.294 4.320 0.085 0.000 0.206 131 K C 2.259 178.734 176.600 -0.208 0.000 1.050 131 K CA 1.224 57.404 56.287 -0.178 0.000 0.935 131 K CB -0.170 32.232 32.500 -0.163 0.000 0.715 131 K HN 0.109 nan 8.250 nan 0.000 0.439 132 A N 1.039 123.684 122.820 -0.292 0.000 1.969 132 A HA -0.044 4.327 4.320 0.085 0.000 0.218 132 A C 0.411 177.553 177.584 -0.736 0.000 1.169 132 A CA 0.975 52.678 52.037 -0.557 0.000 0.635 132 A CB -0.236 18.306 19.000 -0.764 0.000 0.810 132 A HN 0.155 nan 8.150 nan 0.000 0.445 133 F N -0.329 119.601 119.950 -0.033 0.000 2.426 133 F HA 0.331 4.909 4.527 0.085 0.000 0.348 133 F C 1.517 177.290 175.800 -0.045 0.000 1.124 133 F CA -0.264 57.726 58.000 -0.016 0.000 1.008 133 F CB 1.650 40.724 39.000 0.124 0.000 1.139 133 F HN 0.112 nan 8.300 nan 0.000 0.452 134 S N -0.445 115.286 115.700 0.051 0.000 2.423 134 S HA -0.155 4.366 4.470 0.085 0.000 0.231 134 S C 1.671 176.235 174.600 -0.060 0.000 1.014 134 S CA 1.261 59.453 58.200 -0.014 0.000 0.965 134 S CB -0.792 62.398 63.200 -0.017 0.000 0.785 134 S HN 0.735 nan 8.310 nan 0.000 0.495 135 T N -3.101 111.372 114.554 -0.135 0.000 3.129 135 T HA 0.085 4.486 4.350 0.085 0.000 0.251 135 T C 0.243 174.609 174.700 -0.557 0.000 1.117 135 T CA -0.588 61.376 62.100 -0.226 0.000 1.034 135 T CB -0.543 68.198 68.868 -0.211 0.000 0.968 135 T HN 0.516 nan 8.240 nan 0.000 0.526 136 W N 3.149 124.040 121.300 -0.682 0.000 2.446 136 W HA 0.449 5.160 4.660 0.085 0.000 0.316 136 W C -0.233 175.873 176.519 -0.688 0.000 1.376 136 W CA -0.456 56.262 57.345 -1.046 0.000 1.300 136 W CB 0.170 29.378 29.460 -0.420 0.000 1.351 136 W HN 0.187 nan 8.180 nan 0.000 0.530 137 K N 4.802 124.755 120.400 -0.746 0.000 2.498 137 K HA 0.485 4.856 4.320 0.085 0.000 0.254 137 K C 0.566 177.056 176.600 -0.183 0.000 0.933 137 K CA 0.208 56.341 56.287 -0.257 0.000 0.806 137 K CB 1.286 33.652 32.500 -0.225 0.000 1.301 137 K HN 0.682 nan 8.250 nan 0.000 0.432 138 G N 3.593 112.377 108.800 -0.027 0.000 2.582 138 G HA2 -0.442 3.569 3.960 0.085 0.000 0.288 138 G HA3 -0.442 3.569 3.960 0.085 0.000 0.288 138 G C 0.559 175.495 174.900 0.060 0.000 1.247 138 G CA 0.751 45.850 45.100 -0.001 0.000 0.972 138 G HN 0.848 nan 8.290 nan 0.000 0.557 139 K N -1.410 118.998 120.400 0.013 0.000 2.148 139 K HA 0.085 4.456 4.320 0.085 0.000 0.204 139 K C 1.461 178.042 176.600 -0.033 0.000 1.050 139 K CA 1.420 57.740 56.287 0.054 0.000 0.942 139 K CB 0.100 32.613 32.500 0.022 0.000 0.724 139 K HN 1.306 nan 8.250 nan 0.000 0.446 140 Y N 0.886 120.899 120.300 -0.478 0.000 2.930 140 Y HA -0.336 4.265 4.550 0.085 0.000 0.460 140 Y C -0.581 174.970 175.900 -0.581 0.000 1.220 140 Y CA 0.784 58.372 58.100 -0.853 0.000 2.375 140 Y CB -0.879 36.653 38.460 -1.546 0.000 1.258 140 Y HN 0.557 nan 8.280 nan 0.000 0.628 141 N N 0.198 118.267 118.700 -1.051 0.000 2.516 141 N HA 0.238 5.029 4.740 0.085 0.000 0.268 141 N C 0.294 175.398 175.510 -0.676 0.000 1.096 141 N CA 0.047 52.720 53.050 -0.628 0.000 0.954 141 N CB 1.090 39.279 38.487 -0.498 0.000 1.676 141 N HN 0.686 nan 8.380 nan 0.000 0.490 142 L N 2.057 123.133 121.223 -0.245 0.000 2.081 142 L HA -0.262 4.129 4.340 0.085 0.000 0.212 142 L C 2.201 179.067 176.870 -0.007 0.000 1.080 142 L CA 1.822 56.629 54.840 -0.055 0.000 0.754 142 L CB -0.581 41.553 42.059 0.124 0.000 0.893 142 L HN 0.703 nan 8.230 nan 0.000 0.433 143 Y N -0.833 119.410 120.300 -0.095 0.000 2.403 143 Y HA -0.039 4.562 4.550 0.085 0.000 0.291 143 Y C 2.151 177.977 175.900 -0.124 0.000 1.143 143 Y CA 0.849 58.896 58.100 -0.089 0.000 1.257 143 Y CB -1.324 37.051 38.460 -0.143 0.000 0.984 143 Y HN -0.024 nan 8.280 nan 0.000 0.550 144 G N 0.527 108.918 108.800 -0.681 0.000 2.394 144 G HA2 -0.104 3.907 3.960 0.085 0.000 0.215 144 G HA3 -0.104 3.907 3.960 0.085 0.000 0.215 144 G C 1.831 176.570 174.900 -0.268 0.000 1.165 144 G CA 0.888 45.628 45.100 -0.601 0.000 0.784 144 G HN 0.634 nan 8.290 nan 0.000 0.535 145 A N 0.428 123.054 122.820 -0.323 0.000 1.902 145 A HA 0.125 4.496 4.320 0.085 0.000 0.217 145 A C 2.150 179.476 177.584 -0.430 0.000 1.181 145 A CA 1.224 52.907 52.037 -0.589 0.000 0.623 145 A CB -0.577 17.962 19.000 -0.768 0.000 0.818 145 A HN 0.268 nan 8.150 nan 0.000 0.443 146 F N -0.078 119.768 119.950 -0.174 0.000 2.161 146 F HA -0.139 4.439 4.527 0.085 0.000 0.300 146 F C 2.136 178.064 175.800 0.212 0.000 1.089 146 F CA 1.391 59.488 58.000 0.161 0.000 1.282 146 F CB -0.329 38.810 39.000 0.231 0.000 1.010 146 F HN 0.123 nan 8.300 nan 0.000 0.485 147 L N -0.290 121.079 121.223 0.244 0.000 1.994 147 L HA -0.247 4.144 4.340 0.085 0.000 0.208 147 L C 2.556 179.397 176.870 -0.048 0.000 1.071 147 L CA 1.882 56.742 54.840 0.033 0.000 0.745 147 L CB -0.628 41.384 42.059 -0.079 0.000 0.892 147 L HN 0.155 nan 8.230 nan 0.000 0.431 148 E N 0.259 120.389 120.200 -0.117 0.000 2.085 148 E HA -0.325 4.076 4.350 0.085 0.000 0.194 148 E C 2.137 178.749 176.600 0.021 0.000 0.994 148 E CA 1.642 57.931 56.400 -0.185 0.000 0.801 148 E CB 0.100 29.589 29.700 -0.350 0.000 0.743 148 E HN 0.139 nan 8.360 nan 0.000 0.453 149 K N 0.757 121.186 120.400 0.049 0.000 2.026 149 K HA -0.102 4.269 4.320 0.085 0.000 0.208 149 K C 1.860 178.525 176.600 0.108 0.000 1.048 149 K CA 1.705 58.042 56.287 0.084 0.000 0.929 149 K CB -0.663 31.784 32.500 -0.088 0.000 0.713 149 K HN 0.194 nan 8.250 nan 0.000 0.439 150 A N 0.155 123.105 122.820 0.217 0.000 1.908 150 A HA -0.122 4.249 4.320 0.085 0.000 0.218 150 A C 2.340 179.978 177.584 0.089 0.000 1.181 150 A CA 1.976 54.142 52.037 0.214 0.000 0.627 150 A CB -0.871 18.145 19.000 0.026 0.000 0.818 150 A HN 0.147 nan 8.150 nan 0.000 0.445 151 V N -0.016 119.921 119.914 0.039 0.000 2.490 151 V HA -0.252 3.919 4.120 0.085 0.000 0.250 151 V C 2.524 178.708 176.094 0.151 0.000 1.061 151 V CA 2.168 64.502 62.300 0.058 0.000 1.064 151 V CB -0.837 30.988 31.823 0.004 0.000 0.670 151 V HN 0.527 nan 8.190 nan 0.000 0.461 152 R N -0.479 120.123 120.500 0.169 0.000 2.236 152 R HA 0.111 4.502 4.340 0.085 0.000 0.208 152 R C 1.714 178.074 176.300 0.100 0.000 1.036 152 R CA 0.698 56.883 56.100 0.142 0.000 1.001 152 R CB -0.101 30.276 30.300 0.128 0.000 0.896 152 R HN 0.425 nan 8.270 nan 0.000 0.464 153 L N 0.836 122.133 121.223 0.123 0.000 2.628 153 L HA 0.144 4.535 4.340 0.085 0.000 0.229 153 L C -0.181 176.825 176.870 0.226 0.000 1.137 153 L CA -0.349 54.590 54.840 0.164 0.000 0.909 153 L CB 0.187 42.378 42.059 0.220 0.000 1.137 153 L HN 0.036 nan 8.230 nan 0.000 0.470 154 L N 0.876 122.202 121.223 0.172 0.000 2.305 154 L HA 0.237 4.628 4.340 0.085 0.000 0.281 154 L C 0.420 177.359 176.870 0.115 0.000 1.085 154 L CA 0.136 55.075 54.840 0.165 0.000 0.813 154 L CB 0.964 43.124 42.059 0.169 0.000 1.157 154 L HN -0.012 nan 8.230 nan 0.000 0.436 155 K N 4.519 124.975 120.400 0.094 0.000 2.219 155 K HA 0.254 4.625 4.320 0.085 0.000 0.258 155 K C -2.247 174.380 176.600 0.046 0.000 1.008 155 K CA -1.405 54.911 56.287 0.049 0.000 0.928 155 K CB 0.109 32.626 32.500 0.028 0.000 0.983 155 K HN 0.381 nan 8.250 nan 0.000 0.484 156 P HA -0.025 nan 4.420 nan 0.000 0.267 156 P C 0.292 177.597 177.300 0.009 0.000 1.209 156 P CA 0.857 63.967 63.100 0.018 0.000 0.763 156 P CB 0.593 32.298 31.700 0.009 0.000 0.816 157 G N 2.220 111.017 108.800 -0.005 0.000 2.176 157 G HA2 -0.172 3.839 3.960 0.085 0.000 0.253 157 G HA3 -0.172 3.839 3.960 0.085 0.000 0.253 157 G C 0.647 175.542 174.900 -0.007 0.000 0.979 157 G CA -0.216 44.873 45.100 -0.017 0.000 0.641 157 G HN 0.870 nan 8.290 nan 0.000 0.530 158 G N -0.803 108.008 108.800 0.019 0.000 2.606 158 G HA2 0.649 4.660 3.960 0.085 0.000 0.252 158 G HA3 0.649 4.660 3.960 0.085 0.000 0.252 158 G C 0.303 175.220 174.900 0.028 0.000 1.206 158 G CA 0.593 45.716 45.100 0.038 0.000 0.861 158 G HN 1.671 nan 8.290 nan 0.000 0.561 159 V N 0.257 120.187 119.914 0.027 0.000 2.960 159 V HA 0.875 5.046 4.120 0.085 0.000 0.315 159 V C -0.607 175.501 176.094 0.023 0.000 1.087 159 V CA -1.162 61.151 62.300 0.022 0.000 0.982 159 V CB 1.803 33.622 31.823 -0.008 0.000 1.039 159 V HN 0.920 nan 8.190 nan 0.000 0.437 160 L N 3.874 125.118 121.223 0.035 0.000 2.431 160 L HA 0.884 5.275 4.340 0.085 0.000 0.266 160 L C -1.768 175.061 176.870 -0.069 0.000 0.978 160 L CA -0.574 54.221 54.840 -0.076 0.000 0.822 160 L CB 2.209 44.183 42.059 -0.141 0.000 1.310 160 L HN 0.670 nan 8.230 nan 0.000 0.409 161 V N 4.894 124.762 119.914 -0.078 0.000 2.482 161 V HA 0.571 4.742 4.120 0.085 0.000 0.295 161 V C -0.985 175.205 176.094 0.159 0.000 1.026 161 V CA -0.340 61.959 62.300 -0.002 0.000 0.856 161 V CB 1.448 33.246 31.823 -0.043 0.000 1.001 161 V HN 0.525 nan 8.190 nan 0.000 0.424 162 F N 3.032 122.911 119.950 -0.117 0.000 2.588 162 F HA 0.727 5.304 4.527 0.085 0.000 0.314 162 F C -0.129 175.622 175.800 -0.081 0.000 1.069 162 F CA -1.432 56.477 58.000 -0.152 0.000 0.931 162 F CB 2.501 41.428 39.000 -0.122 0.000 1.260 162 F HN 0.224 nan 8.300 nan 0.000 0.465 163 V N 3.693 123.633 119.914 0.043 0.000 2.370 163 V HA 0.771 4.941 4.120 0.085 0.000 0.283 163 V C -0.374 175.753 176.094 0.055 0.000 1.023 163 V CA -0.803 61.551 62.300 0.091 0.000 0.857 163 V CB 1.010 32.948 31.823 0.193 0.000 0.985 163 V HN 0.608 nan 8.190 nan 0.000 0.443 164 V N 2.653 122.527 119.914 -0.067 0.000 3.181 164 V HA 0.775 4.946 4.120 0.085 0.000 0.308 164 V C -3.021 172.740 176.094 -0.554 0.000 1.214 164 V CA -2.858 59.156 62.300 -0.477 0.000 1.053 164 V CB 2.175 33.641 31.823 -0.596 0.000 1.069 164 V HN 0.585 nan 8.190 nan 0.000 0.441 165 P HA 0.367 nan 4.420 nan 0.000 0.272 165 P C 0.322 177.439 177.300 -0.305 0.000 1.240 165 P CA 0.389 63.132 63.100 -0.594 0.000 0.791 165 P CB 0.834 32.120 31.700 -0.689 0.000 0.978 166 A N 0.783 123.478 122.820 -0.208 0.000 2.251 166 A HA -0.035 4.336 4.320 0.085 0.000 0.209 166 A C 1.762 179.098 177.584 -0.412 0.000 1.187 166 A CA 1.213 53.058 52.037 -0.321 0.000 0.823 166 A CB -1.561 17.339 19.000 -0.167 0.000 0.846 166 A HN 0.615 nan 8.150 nan 0.000 0.486 167 T N -1.850 112.576 114.554 -0.213 0.000 2.759 167 T HA -0.239 4.162 4.350 0.085 0.000 0.269 167 T C 1.787 176.328 174.700 -0.265 0.000 1.042 167 T CA 1.303 63.311 62.100 -0.152 0.000 1.140 167 T CB -0.846 68.009 68.868 -0.021 0.000 0.864 167 T HN 0.865 nan 8.240 nan 0.000 0.455 168 W N 2.084 123.064 121.300 -0.534 0.000 2.538 168 W HA 0.108 4.820 4.660 0.085 0.000 0.254 168 W C 1.158 177.591 176.519 -0.145 0.000 1.249 168 W CA -0.078 56.934 57.345 -0.555 0.000 1.253 168 W CB -1.033 28.074 29.460 -0.587 0.000 1.130 168 W HN 0.280 nan 8.180 nan 0.000 0.618 169 L N 1.389 122.095 121.223 -0.863 0.000 2.156 169 L HA -0.143 4.248 4.340 0.085 0.000 0.208 169 L C 2.431 179.145 176.870 -0.261 0.000 1.095 169 L CA 1.543 55.905 54.840 -0.796 0.000 0.770 169 L CB -0.721 40.664 42.059 -1.123 0.000 0.914 169 L HN 0.006 nan 8.230 nan 0.000 0.439 170 V N -4.761 115.093 119.914 -0.101 0.000 3.473 170 V HA 0.228 4.399 4.120 0.085 0.000 0.253 170 V C 1.009 177.176 176.094 0.122 0.000 1.340 170 V CA -0.369 61.968 62.300 0.061 0.000 1.103 170 V CB -0.017 31.873 31.823 0.112 0.000 0.881 170 V HN 0.033 nan 8.190 nan 0.000 0.451 171 L N 1.697 123.030 121.223 0.183 0.000 2.426 171 L HA 0.316 4.707 4.340 0.085 0.000 0.271 171 L C 1.628 178.664 176.870 0.276 0.000 1.169 171 L CA -0.158 54.841 54.840 0.265 0.000 0.836 171 L CB 0.607 42.912 42.059 0.409 0.000 1.112 171 L HN 0.189 nan 8.230 nan 0.000 0.465 172 E N 0.908 121.215 120.200 0.178 0.000 2.347 172 E HA -0.128 4.273 4.350 0.085 0.000 0.196 172 E C 1.055 177.696 176.600 0.068 0.000 1.008 172 E CA 0.636 57.111 56.400 0.124 0.000 0.852 172 E CB 0.018 29.769 29.700 0.085 0.000 0.783 172 E HN 0.578 nan 8.360 nan 0.000 0.505 173 D N -0.382 120.014 120.400 -0.006 0.000 2.264 173 D HA -0.090 4.601 4.640 0.085 0.000 0.208 173 D C 0.602 176.703 176.300 -0.331 0.000 0.966 173 D CA 0.601 54.456 54.000 -0.242 0.000 0.864 173 D CB -0.108 40.416 40.800 -0.459 0.000 0.933 173 D HN 0.180 nan 8.370 nan 0.000 0.499 174 F N -0.575 119.465 119.950 0.150 0.000 2.641 174 F HA 0.392 4.969 4.527 0.084 0.000 0.302 174 F C 1.943 177.859 175.800 0.194 0.000 1.098 174 F CA -0.380 57.743 58.000 0.206 0.000 1.318 174 F CB -0.079 39.067 39.000 0.243 0.000 1.035 174 F HN -0.138 nan 8.300 nan 0.000 0.551 175 A N 0.427 123.390 122.820 0.239 0.000 1.933 175 A HA -0.114 4.257 4.320 0.085 0.000 0.218 175 A C 2.155 179.818 177.584 0.133 0.000 1.175 175 A CA 1.416 53.556 52.037 0.173 0.000 0.628 175 A CB -0.695 18.368 19.000 0.105 0.000 0.814 175 A HN 0.430 nan 8.150 nan 0.000 0.444 176 L N -1.172 120.108 121.223 0.094 0.000 2.156 176 L HA -0.104 4.287 4.340 0.085 0.000 0.208 176 L C 2.491 179.435 176.870 0.123 0.000 1.095 176 L CA 0.691 55.571 54.840 0.066 0.000 0.770 176 L CB -0.439 41.615 42.059 -0.008 0.000 0.914 176 L HN 0.436 nan 8.230 nan 0.000 0.439 177 L N 0.069 121.406 121.223 0.189 0.000 2.027 177 L HA -0.151 4.240 4.340 0.085 0.000 0.206 177 L C 2.746 179.782 176.870 0.276 0.000 1.074 177 L CA 1.638 56.613 54.840 0.226 0.000 0.745 177 L CB -0.459 41.784 42.059 0.306 0.000 0.898 177 L HN 0.073 nan 8.230 nan 0.000 0.433 178 R N -0.357 120.339 120.500 0.326 0.000 2.091 178 R HA -0.183 4.207 4.340 0.085 0.000 0.238 178 R C 2.131 178.414 176.300 -0.028 0.000 1.136 178 R CA 1.858 58.150 56.100 0.320 0.000 0.959 178 R CB -0.447 30.076 30.300 0.372 0.000 0.856 178 R HN 0.557 nan 8.270 nan 0.000 0.437 179 E N -0.031 120.159 120.200 -0.016 0.000 2.051 179 E HA -0.202 4.199 4.350 0.085 0.000 0.192 179 E C 1.751 178.356 176.600 0.008 0.000 0.991 179 E CA 1.115 57.461 56.400 -0.091 0.000 0.799 179 E CB -0.220 29.467 29.700 -0.021 0.000 0.748 179 E HN 0.214 nan 8.360 nan 0.000 0.449 180 F N 1.488 121.419 119.950 -0.032 0.000 2.065 180 F HA -0.267 4.311 4.527 0.085 0.000 0.298 180 F C 2.016 177.824 175.800 0.014 0.000 1.112 180 F CA 1.209 59.206 58.000 -0.007 0.000 1.212 180 F CB -0.196 38.803 39.000 -0.001 0.000 0.975 180 F HN -0.036 nan 8.300 nan 0.000 0.476 181 L N 0.666 121.998 121.223 0.182 0.000 2.042 181 L HA -0.159 4.231 4.340 0.085 0.000 0.210 181 L C 2.750 179.775 176.870 0.258 0.000 1.076 181 L CA 1.973 56.911 54.840 0.163 0.000 0.749 181 L CB -1.855 40.389 42.059 0.310 0.000 0.893 181 L HN 0.285 nan 8.230 nan 0.000 0.432 182 A N 0.078 122.928 122.820 0.049 0.000 1.978 182 A HA -0.230 4.141 4.320 0.085 0.000 0.220 182 A C 2.305 179.903 177.584 0.023 0.000 1.170 182 A CA 1.965 53.961 52.037 -0.070 0.000 0.636 182 A CB -0.514 18.085 19.000 -0.669 0.000 0.810 182 A HN 0.607 nan 8.150 nan 0.000 0.448 183 R N -1.586 118.891 120.500 -0.038 0.000 2.290 183 R HA 0.193 4.584 4.340 0.085 0.000 0.197 183 R C 0.812 177.086 176.300 -0.044 0.000 0.913 183 R CA 0.659 56.735 56.100 -0.039 0.000 1.040 183 R CB 0.036 30.298 30.300 -0.064 0.000 0.992 183 R HN 0.302 nan 8.270 nan 0.000 0.500 184 E N 1.030 121.197 120.200 -0.056 0.000 2.400 184 E HA 0.198 4.599 4.350 0.085 0.000 0.195 184 E C 0.663 177.368 176.600 0.175 0.000 1.012 184 E CA 0.831 57.222 56.400 -0.016 0.000 0.875 184 E CB 1.217 30.768 29.700 -0.249 0.000 0.859 184 E HN 0.513 nan 8.360 nan 0.000 0.498 185 G N 1.152 110.065 108.800 0.187 0.000 2.341 185 G HA2 0.187 4.198 3.960 0.085 0.000 0.299 185 G HA3 0.187 4.198 3.960 0.085 0.000 0.299 185 G C -1.458 173.391 174.900 -0.086 0.000 1.274 185 G CA -0.824 44.185 45.100 -0.153 0.000 0.853 185 G HN -0.029 nan 8.290 nan 0.000 0.493 186 K N 0.207 120.447 120.400 -0.266 0.000 2.156 186 K HA 0.692 5.063 4.320 0.085 0.000 0.271 186 K C -1.095 175.500 176.600 -0.008 0.000 0.995 186 K CA -0.316 55.943 56.287 -0.047 0.000 0.890 186 K CB 1.536 34.012 32.500 -0.040 0.000 1.073 186 K HN 0.380 nan 8.250 nan 0.000 0.454 187 T N 1.344 116.003 114.554 0.176 0.000 2.807 187 T HA 0.315 4.716 4.350 0.085 0.000 0.279 187 T C -0.808 173.968 174.700 0.126 0.000 0.993 187 T CA -0.599 61.641 62.100 0.233 0.000 0.970 187 T CB 1.276 70.359 68.868 0.358 0.000 0.950 187 T HN 0.537 nan 8.240 nan 0.000 0.441 188 S N 2.045 117.835 115.700 0.150 0.000 2.498 188 S HA 0.587 5.108 4.470 0.085 0.000 0.317 188 S C -0.479 174.167 174.600 0.077 0.000 1.090 188 S CA -0.659 57.602 58.200 0.101 0.000 1.089 188 S CB 1.136 64.389 63.200 0.089 0.000 0.997 188 S HN 0.502 nan 8.310 nan 0.000 0.470 189 V N 4.644 124.564 119.914 0.009 0.000 2.378 189 V HA 0.409 4.580 4.120 0.085 0.000 0.288 189 V C -1.448 174.657 176.094 0.018 0.000 1.016 189 V CA -0.641 61.697 62.300 0.063 0.000 0.840 189 V CB 0.716 32.523 31.823 -0.026 0.000 0.994 189 V HN 0.824 nan 8.190 nan 0.000 0.431 190 Y N 4.033 124.461 120.300 0.213 0.000 2.342 190 Y HA 0.415 5.016 4.550 0.085 0.000 0.338 190 Y C -0.181 175.845 175.900 0.211 0.000 0.965 190 Y CA -0.836 57.424 58.100 0.266 0.000 1.159 190 Y CB 1.039 39.647 38.460 0.248 0.000 1.157 190 Y HN 0.672 nan 8.280 nan 0.000 0.486 191 Y N 4.479 124.949 120.300 0.283 0.000 2.436 191 Y HA 0.221 4.822 4.550 0.085 0.000 0.336 191 Y C 0.057 175.987 175.900 0.050 0.000 1.049 191 Y CA -0.038 58.176 58.100 0.191 0.000 1.294 191 Y CB 0.493 39.152 38.460 0.330 0.000 1.179 191 Y HN 0.730 nan 8.280 nan 0.000 0.520 192 L N 5.125 125.983 121.223 -0.609 0.000 2.467 192 L HA 0.366 4.756 4.340 0.085 0.000 0.213 192 L C 1.366 177.774 176.870 -0.770 0.000 1.053 192 L CA 0.533 54.983 54.840 -0.650 0.000 0.847 192 L CB -0.449 41.231 42.059 -0.631 0.000 1.075 192 L HN 0.989 nan 8.230 nan 0.000 0.479 193 G N 0.899 109.087 108.800 -1.020 0.000 2.508 193 G HA2 -0.217 3.794 3.960 0.085 0.000 0.220 193 G HA3 -0.217 3.794 3.960 0.085 0.000 0.220 193 G C -0.424 174.283 174.900 -0.322 0.000 1.287 193 G CA -0.547 44.142 45.100 -0.685 0.000 0.916 193 G HN 0.260 nan 8.290 nan 0.000 0.574 194 E N 1.213 121.320 120.200 -0.155 0.000 1.852 194 E HA 0.295 4.696 4.350 0.085 0.000 0.276 194 E C 1.593 178.118 176.600 -0.125 0.000 1.163 194 E CA 0.313 56.661 56.400 -0.087 0.000 1.117 194 E CB 0.565 30.263 29.700 -0.004 0.000 1.124 194 E HN 0.910 nan 8.360 nan 0.000 0.458 195 V N -1.305 118.434 119.914 -0.293 0.000 3.506 195 V HA 0.139 4.310 4.120 0.085 0.000 0.263 195 V C 0.534 176.469 176.094 -0.265 0.000 1.203 195 V CA 0.227 62.352 62.300 -0.292 0.000 1.133 195 V CB -0.553 31.048 31.823 -0.369 0.000 0.802 195 V HN 0.133 nan 8.190 nan 0.000 0.459 196 F N 1.948 121.907 119.950 0.015 0.000 2.382 196 F HA 0.481 5.059 4.527 0.085 0.000 0.331 196 F C -0.591 175.215 175.800 0.011 0.000 1.121 196 F CA -2.437 55.572 58.000 0.016 0.000 1.183 196 F CB 0.110 39.122 39.000 0.019 0.000 1.207 196 F HN -0.106 nan 8.300 nan 0.000 0.555 197 P HA -0.178 nan 4.420 nan 0.000 0.221 197 P C -0.358 177.001 177.300 0.099 0.000 1.145 197 P CA 1.166 64.332 63.100 0.110 0.000 0.795 197 P CB 0.140 31.887 31.700 0.079 0.000 0.775 198 Q N 0.475 120.352 119.800 0.128 0.000 2.337 198 Q HA 0.130 4.521 4.340 0.085 0.000 0.255 198 Q C 1.065 177.137 176.000 0.120 0.000 0.997 198 Q CA 0.068 55.926 55.803 0.092 0.000 0.925 198 Q CB 0.562 29.335 28.738 0.058 0.000 1.212 198 Q HN -0.101 nan 8.270 nan 0.000 0.436 199 K N 2.064 122.512 120.400 0.080 0.000 2.525 199 K HA -0.081 4.289 4.320 0.085 0.000 0.192 199 K C 0.652 177.290 176.600 0.063 0.000 1.029 199 K CA 0.466 56.795 56.287 0.069 0.000 1.029 199 K CB 0.186 32.713 32.500 0.044 0.000 0.814 199 K HN 0.553 nan 8.250 nan 0.000 0.503 200 K N 0.201 120.640 120.400 0.065 0.000 2.437 200 K HA 0.069 4.440 4.320 0.085 0.000 0.198 200 K C 0.103 176.741 176.600 0.063 0.000 1.024 200 K CA -0.029 56.289 56.287 0.051 0.000 1.148 200 K CB 0.172 32.695 32.500 0.039 0.000 0.860 200 K HN -0.155 nan 8.250 nan 0.000 0.515 201 V N -0.524 119.451 119.914 0.102 0.000 2.407 201 V HA 0.331 4.502 4.120 0.085 0.000 0.291 201 V C -0.446 175.717 176.094 0.115 0.000 1.018 201 V CA -1.030 61.343 62.300 0.121 0.000 0.842 201 V CB 1.357 33.298 31.823 0.197 0.000 0.996 201 V HN 0.177 nan 8.190 nan 0.000 0.426 202 S N 3.651 119.389 115.700 0.063 0.000 2.465 202 S HA 0.772 5.293 4.470 0.085 0.000 0.279 202 S C 0.283 174.866 174.600 -0.030 0.000 1.201 202 S CA 0.214 58.429 58.200 0.025 0.000 1.053 202 S CB 0.608 63.892 63.200 0.139 0.000 0.953 202 S HN 1.468 nan 8.310 nan 0.000 0.488 203 A N 4.098 126.833 122.820 -0.142 0.000 2.281 203 A HA 0.869 5.240 4.320 0.085 0.000 0.329 203 A C -0.685 176.778 177.584 -0.201 0.000 1.122 203 A CA -0.650 51.299 52.037 -0.146 0.000 0.850 203 A CB 1.334 20.209 19.000 -0.209 0.000 1.207 203 A HN 0.812 nan 8.150 nan 0.000 0.495 204 V N 0.915 120.770 119.914 -0.097 0.000 2.932 204 V HA 0.454 4.625 4.120 0.085 0.000 0.307 204 V C -1.071 175.069 176.094 0.076 0.000 1.147 204 V CA -0.416 61.879 62.300 -0.009 0.000 0.951 204 V CB 2.330 34.165 31.823 0.020 0.000 1.031 204 V HN 0.753 nan 8.190 nan 0.000 0.426 205 V N 6.469 126.474 119.914 0.153 0.000 2.398 205 V HA 0.534 4.705 4.120 0.085 0.000 0.286 205 V C -0.090 176.179 176.094 0.291 0.000 1.026 205 V CA -0.470 61.942 62.300 0.187 0.000 0.868 205 V CB 1.603 33.527 31.823 0.167 0.000 0.982 205 V HN 0.696 nan 8.190 nan 0.000 0.443 206 I N 5.743 126.455 120.570 0.236 0.000 2.378 206 I HA 0.617 4.838 4.170 0.085 0.000 0.291 206 I C -0.239 175.995 176.117 0.195 0.000 0.992 206 I CA -0.643 60.808 61.300 0.252 0.000 1.154 206 I CB 0.949 39.071 38.000 0.203 0.000 1.315 206 I HN 0.671 nan 8.210 nan 0.000 0.448 207 R N 7.404 128.045 120.500 0.236 0.000 2.343 207 R HA 0.423 4.814 4.340 0.085 0.000 0.320 207 R C -2.127 174.298 176.300 0.210 0.000 0.956 207 R CA -0.548 55.653 56.100 0.167 0.000 0.836 207 R CB 1.363 31.758 30.300 0.159 0.000 1.151 207 R HN 0.685 nan 8.270 nan 0.000 0.450 208 F N 3.256 123.211 119.950 0.008 0.000 2.529 208 F HA 0.330 4.908 4.527 0.085 0.000 0.320 208 F C -1.076 174.726 175.800 0.004 0.000 1.118 208 F CA -0.540 57.470 58.000 0.016 0.000 0.915 208 F CB 2.003 40.998 39.000 -0.009 0.000 1.161 208 F HN 0.495 nan 8.300 nan 0.000 0.445 209 Q N 5.488 124.863 119.800 -0.708 0.000 2.330 209 Q HA 0.282 4.673 4.340 0.085 0.000 0.269 209 Q C -0.929 174.611 176.000 -0.766 0.000 1.022 209 Q CA -0.889 54.616 55.803 -0.497 0.000 0.796 209 Q CB 1.710 30.306 28.738 -0.237 0.000 1.271 209 Q HN 0.742 nan 8.270 nan 0.000 0.450 210 K N 2.248 122.407 120.400 -0.403 0.000 2.408 210 K HA 0.138 4.509 4.320 0.085 0.000 0.231 210 K C -1.034 175.476 176.600 -0.150 0.000 1.261 210 K CA 0.248 56.403 56.287 -0.219 0.000 1.193 210 K CB -0.214 32.309 32.500 0.038 0.000 1.431 210 K HN 0.456 nan 8.250 nan 0.000 0.243 211 S N 1.108 116.686 115.700 -0.203 0.000 2.605 211 S HA 0.131 4.652 4.470 0.085 0.000 0.142 211 S C -0.196 174.350 174.600 -0.090 0.000 1.452 211 S CA -0.785 57.352 58.200 -0.106 0.000 1.240 211 S CB 1.329 64.478 63.200 -0.085 0.000 1.538 211 S HN 0.667 nan 8.310 nan 0.000 0.394 212 G N 2.326 111.088 108.800 -0.062 0.000 2.772 212 G HA2 0.020 4.031 3.960 0.085 0.000 0.286 212 G HA3 0.020 4.031 3.960 0.085 0.000 0.286 212 G C 0.236 175.141 174.900 0.009 0.000 0.423 212 G CA 0.525 45.619 45.100 -0.011 0.000 1.142 212 G HN 0.341 nan 8.290 nan 0.000 0.211 213 K N 1.968 122.390 120.400 0.037 0.000 3.520 213 K HA 0.347 4.717 4.320 0.085 0.000 0.163 213 K C 0.719 177.368 176.600 0.082 0.000 1.113 213 K CA 0.515 56.829 56.287 0.046 0.000 0.736 213 K CB -0.095 32.413 32.500 0.013 0.000 0.884 213 K HN 2.033 nan 8.250 nan 0.000 0.492 214 G N 0.908 109.802 108.800 0.157 0.000 2.645 214 G HA2 -0.248 3.763 3.960 0.085 0.000 0.239 214 G HA3 -0.248 3.763 3.960 0.085 0.000 0.239 214 G C -1.285 173.753 174.900 0.230 0.000 1.331 214 G CA -0.208 45.025 45.100 0.221 0.000 0.890 214 G HN 0.257 nan 8.290 nan 0.000 0.572 215 L N -0.187 121.119 121.223 0.139 0.000 2.422 215 L HA 0.785 5.176 4.340 0.085 0.000 0.264 215 L C -0.471 176.394 176.870 -0.010 0.000 0.984 215 L CA -0.569 54.243 54.840 -0.048 0.000 0.819 215 L CB 1.964 43.712 42.059 -0.519 0.000 1.330 215 L HN 0.940 nan 8.230 nan 0.000 0.410 216 S N 4.773 120.468 115.700 -0.010 0.000 2.561 216 S HA 0.575 5.096 4.470 0.085 0.000 0.303 216 S C -0.831 173.755 174.600 -0.024 0.000 1.110 216 S CA -0.448 57.740 58.200 -0.021 0.000 1.034 216 S CB 1.923 65.192 63.200 0.115 0.000 1.010 216 S HN 0.489 nan 8.310 nan 0.000 0.482 217 L N 3.830 124.989 121.223 -0.107 0.000 2.287 217 L HA 0.721 5.112 4.340 0.085 0.000 0.287 217 L C -1.850 174.999 176.870 -0.035 0.000 1.022 217 L CA -0.200 54.592 54.840 -0.080 0.000 0.814 217 L CB 0.287 42.252 42.059 -0.157 0.000 1.217 217 L HN 0.698 nan 8.230 nan 0.000 0.420 218 W N 3.750 125.028 121.300 -0.036 0.000 2.666 218 W HA 0.477 5.188 4.660 0.085 0.000 0.334 218 W C -0.041 176.668 176.519 0.318 0.000 1.051 218 W CA -0.432 56.979 57.345 0.110 0.000 1.224 218 W CB 1.285 30.660 29.460 -0.141 0.000 1.405 218 W HN 0.453 nan 8.180 nan 0.000 0.513 219 D N 0.050 120.821 120.400 0.619 0.000 2.478 219 D HA 0.623 5.314 4.640 0.085 0.000 0.263 219 D C -0.902 175.671 176.300 0.455 0.000 1.153 219 D CA -0.165 54.120 54.000 0.475 0.000 1.038 219 D CB 1.853 42.882 40.800 0.382 0.000 1.120 219 D HN 0.188 nan 8.370 nan 0.000 0.564 220 T N 0.832 115.584 114.554 0.330 0.000 2.956 220 T HA 0.243 4.644 4.350 0.085 0.000 0.312 220 T C -1.391 173.431 174.700 0.204 0.000 1.151 220 T CA -0.595 61.652 62.100 0.244 0.000 1.024 220 T CB 1.591 70.516 68.868 0.095 0.000 1.140 220 T HN 0.146 nan 8.240 nan 0.000 0.473 221 Q N 2.397 122.305 119.800 0.179 0.000 2.322 221 Q HA 0.336 4.727 4.340 0.085 0.000 0.265 221 Q C -0.771 175.269 176.000 0.067 0.000 0.985 221 Q CA -0.417 55.458 55.803 0.119 0.000 0.849 221 Q CB 1.869 30.664 28.738 0.094 0.000 1.274 221 Q HN 0.749 nan 8.270 nan 0.000 0.449 222 E N 1.960 122.158 120.200 -0.003 0.000 2.197 222 E HA 0.472 4.873 4.350 0.085 0.000 0.281 222 E C -0.927 175.553 176.600 -0.200 0.000 0.995 222 E CA -0.054 56.215 56.400 -0.218 0.000 0.808 222 E CB 0.814 30.420 29.700 -0.156 0.000 1.093 222 E HN 0.755 nan 8.360 nan 0.000 0.394 223 S N 3.181 118.716 115.700 -0.274 0.000 3.121 223 S HA 0.274 4.795 4.470 0.085 0.000 0.324 223 S C 0.732 175.222 174.600 -0.183 0.000 1.192 223 S CA -0.824 57.273 58.200 -0.172 0.000 0.937 223 S CB 0.858 63.995 63.200 -0.105 0.000 1.336 223 S HN 0.530 nan 8.310 nan 0.000 0.664 224 E N 1.551 121.679 120.200 -0.120 0.000 2.072 224 E HA -0.080 4.321 4.350 0.085 0.000 0.191 224 E C 2.301 178.838 176.600 -0.105 0.000 0.985 224 E CA 1.746 58.086 56.400 -0.101 0.000 0.801 224 E CB -0.479 29.182 29.700 -0.065 0.000 0.750 224 E HN 0.705 nan 8.360 nan 0.000 0.452 225 S N -0.342 115.302 115.700 -0.093 0.000 2.402 225 S HA 0.077 4.598 4.470 0.085 0.000 0.229 225 S C 1.300 175.841 174.600 -0.098 0.000 1.021 225 S CA 0.928 59.086 58.200 -0.071 0.000 0.974 225 S CB 0.271 63.448 63.200 -0.038 0.000 0.800 225 S HN 0.392 nan 8.310 nan 0.000 0.484 226 G N 0.503 109.186 108.800 -0.195 0.000 2.350 226 G HA2 0.257 4.268 3.960 0.085 0.000 0.085 226 G HA3 0.257 4.268 3.960 0.085 0.000 0.085 226 G C -1.419 173.156 174.900 -0.541 0.000 1.159 226 G CA -0.730 44.176 45.100 -0.323 0.000 1.146 226 G HN 0.268 nan 8.290 nan 0.000 0.449 227 F N 1.262 121.128 119.950 -0.140 0.000 2.492 227 F HA 0.723 5.301 4.527 0.085 0.000 0.327 227 F C 0.389 176.090 175.800 -0.164 0.000 1.079 227 F CA -0.450 57.377 58.000 -0.288 0.000 0.967 227 F CB 2.702 41.240 39.000 -0.768 0.000 1.169 227 F HN 0.259 nan 8.300 nan 0.000 0.472 228 T N 4.525 119.132 114.554 0.089 0.000 2.847 228 T HA 0.349 4.750 4.350 0.085 0.000 0.291 228 T C -2.728 172.100 174.700 0.212 0.000 0.998 228 T CA -1.398 60.792 62.100 0.150 0.000 0.967 228 T CB 1.606 70.544 68.868 0.116 0.000 0.954 228 T HN 0.220 nan 8.240 nan 0.000 0.441 229 P HA 0.518 nan 4.420 nan 0.000 0.277 229 P C -0.955 176.679 177.300 0.556 0.000 1.240 229 P CA -0.527 62.871 63.100 0.498 0.000 0.798 229 P CB 1.124 33.165 31.700 0.569 0.000 0.979 230 I N 1.832 122.791 120.570 0.647 0.000 2.534 230 I HA 0.164 4.385 4.170 0.085 0.000 0.286 230 I C -0.071 176.274 176.117 0.381 0.000 1.094 230 I CA -1.160 60.413 61.300 0.455 0.000 1.055 230 I CB 1.937 40.121 38.000 0.306 0.000 1.225 230 I HN 0.155 nan 8.210 nan 0.000 0.435 231 L N 6.640 127.842 121.223 -0.034 0.000 2.513 231 L HA 0.021 4.412 4.340 0.085 0.000 0.272 231 L C 0.374 177.123 176.870 -0.203 0.000 1.187 231 L CA 0.904 55.342 54.840 -0.669 0.000 0.895 231 L CB 0.372 41.837 42.059 -0.990 0.000 1.147 231 L HN 0.749 nan 8.230 nan 0.000 0.483 232 W N 5.729 126.851 121.300 -0.297 0.000 2.780 232 W HA 0.476 5.187 4.660 0.084 0.000 0.272 232 W C -0.179 176.239 176.519 -0.168 0.000 1.116 232 W CA 0.773 58.057 57.345 -0.103 0.000 1.600 232 W CB 0.453 29.990 29.460 0.129 0.000 1.086 232 W HN 0.659 nan 8.180 nan 0.000 0.584 233 A N 0.734 123.584 122.820 0.049 0.000 2.608 233 A HA 0.510 4.881 4.320 0.085 0.000 0.292 233 A C -1.507 175.900 177.584 -0.295 0.000 1.066 233 A CA -0.599 51.350 52.037 -0.146 0.000 0.676 233 A CB 1.425 20.419 19.000 -0.011 0.000 1.277 233 A HN 0.099 nan 8.150 nan 0.000 0.413 234 E N 0.082 120.005 120.200 -0.461 0.000 2.248 234 E HA 0.493 4.893 4.350 0.085 0.000 0.267 234 E C -1.973 174.274 176.600 -0.587 0.000 0.877 234 E CA -0.266 55.906 56.400 -0.380 0.000 0.759 234 E CB 2.105 31.651 29.700 -0.257 0.000 1.182 234 E HN 0.538 nan 8.360 nan 0.000 0.418 235 Y N 2.163 122.406 120.300 -0.095 0.000 2.787 235 Y HA 0.199 4.799 4.550 0.085 0.000 0.352 235 Y C -1.608 174.273 175.900 -0.031 0.000 1.027 235 Y CA -1.828 56.248 58.100 -0.040 0.000 1.219 235 Y CB 1.072 39.523 38.460 -0.016 0.000 1.110 235 Y HN 0.412 nan 8.280 nan 0.000 0.614 236 P HA -0.147 nan 4.420 nan 0.000 0.225 236 P C 0.117 177.311 177.300 -0.177 0.000 1.148 236 P CA 1.576 64.562 63.100 -0.191 0.000 0.779 236 P CB 0.243 31.718 31.700 -0.376 0.000 0.780 237 H N -3.211 115.985 119.070 0.209 0.000 2.487 237 H HA 0.159 4.765 4.556 0.085 0.000 0.290 237 H C 0.101 175.582 175.328 0.255 0.000 1.081 237 H CA -0.948 55.214 56.048 0.189 0.000 1.116 237 H CB -0.598 29.248 29.762 0.139 0.000 1.560 237 H HN 0.102 nan 8.280 nan 0.000 0.548 238 W N 2.601 124.001 121.300 0.167 0.000 2.295 238 W HA -0.004 4.707 4.660 0.084 0.000 0.335 238 W C 0.176 176.762 176.519 0.113 0.000 1.351 238 W CA 0.166 57.588 57.345 0.129 0.000 1.273 238 W CB 0.513 30.040 29.460 0.112 0.000 1.214 238 W HN 0.264 nan 8.180 nan 0.000 0.563 239 E N 3.218 123.219 120.200 -0.332 0.000 2.660 239 E HA 0.254 4.655 4.350 0.085 0.000 0.216 239 E C 1.093 177.279 176.600 -0.690 0.000 0.986 239 E CA 0.405 56.565 56.400 -0.398 0.000 1.037 239 E CB 0.583 30.197 29.700 -0.145 0.000 1.041 239 E HN 0.792 nan 8.360 nan 0.000 0.480 240 G N 1.676 109.619 108.800 -1.428 0.000 2.159 240 G HA2 -0.195 3.816 3.960 0.085 0.000 0.170 240 G HA3 -0.195 3.816 3.960 0.085 0.000 0.170 240 G C -0.085 174.665 174.900 -0.250 0.000 1.007 240 G CA -0.538 43.994 45.100 -0.946 0.000 0.672 240 G HN 0.165 nan 8.290 nan 0.000 0.507 241 E N 0.008 120.148 120.200 -0.101 0.000 2.409 241 E HA 0.532 4.933 4.350 0.085 0.000 0.257 241 E C 1.279 178.053 176.600 0.290 0.000 1.150 241 E CA -0.383 56.102 56.400 0.141 0.000 0.942 241 E CB 0.846 30.632 29.700 0.144 0.000 0.979 241 E HN 0.398 nan 8.360 nan 0.000 0.447 242 I N 1.655 122.321 120.570 0.160 0.000 2.815 242 I HA -0.090 4.131 4.170 0.085 0.000 0.291 242 I C 0.146 176.267 176.117 0.006 0.000 1.209 242 I CA 0.595 61.960 61.300 0.109 0.000 1.431 242 I CB 0.136 38.206 38.000 0.117 0.000 1.351 242 I HN 0.255 nan 8.210 nan 0.000 0.585 243 I N 6.855 127.351 120.570 -0.124 0.000 2.336 243 I HA 0.406 4.627 4.170 0.085 0.000 0.292 243 I C 0.015 175.970 176.117 -0.270 0.000 0.991 243 I CA -0.405 60.689 61.300 -0.343 0.000 1.227 243 I CB 0.979 38.652 38.000 -0.545 0.000 1.366 243 I HN 0.572 nan 8.210 nan 0.000 0.466 244 R N 4.331 124.642 120.500 -0.315 0.000 2.808 244 R HA 0.489 4.880 4.340 0.085 0.000 0.272 244 R C -1.409 174.667 176.300 -0.374 0.000 0.995 244 R CA -0.759 55.184 56.100 -0.263 0.000 0.917 244 R CB 1.872 32.008 30.300 -0.273 0.000 1.217 244 R HN 0.294 nan 8.270 nan 0.000 0.471 245 F N 2.179 121.944 119.950 -0.307 0.000 2.451 245 F HA 0.207 4.785 4.527 0.084 0.000 0.356 245 F C 0.396 176.118 175.800 -0.130 0.000 1.178 245 F CA -0.182 57.544 58.000 -0.457 0.000 1.210 245 F CB 0.361 38.866 39.000 -0.824 0.000 1.504 245 F HN 0.209 nan 8.300 nan 0.000 0.598 246 E N 1.183 121.540 120.200 0.260 0.000 2.349 246 E HA 0.453 4.854 4.350 0.085 0.000 0.265 246 E C 0.214 177.060 176.600 0.411 0.000 1.064 246 E CA -0.348 56.210 56.400 0.264 0.000 0.886 246 E CB 1.316 31.145 29.700 0.214 0.000 1.036 246 E HN 0.470 nan 8.360 nan 0.000 0.413 247 T N -2.038 112.651 114.554 0.225 0.000 2.838 247 T HA 0.170 4.571 4.350 0.085 0.000 0.292 247 T C 0.864 175.612 174.700 0.081 0.000 1.113 247 T CA -0.843 61.343 62.100 0.142 0.000 1.008 247 T CB 1.681 70.633 68.868 0.140 0.000 1.259 247 T HN 0.524 nan 8.240 nan 0.000 0.520 248 E N 0.734 120.953 120.200 0.032 0.000 2.070 248 E HA -0.250 4.151 4.350 0.085 0.000 0.197 248 E C 1.870 178.504 176.600 0.056 0.000 1.004 248 E CA 2.339 58.756 56.400 0.028 0.000 0.805 248 E CB -0.208 29.491 29.700 -0.001 0.000 0.744 248 E HN 0.839 nan 8.360 nan 0.000 0.451 249 E N -0.324 119.916 120.200 0.066 0.000 2.110 249 E HA -0.206 4.194 4.350 0.085 0.000 0.193 249 E C 2.079 178.765 176.600 0.143 0.000 0.988 249 E CA 1.752 58.206 56.400 0.090 0.000 0.804 249 E CB -0.630 29.122 29.700 0.086 0.000 0.745 249 E HN 0.404 nan 8.360 nan 0.000 0.458 250 T N -0.878 113.774 114.554 0.163 0.000 2.867 250 T HA -0.057 4.344 4.350 0.085 0.000 0.268 250 T C 2.023 176.857 174.700 0.225 0.000 1.057 250 T CA 0.850 63.100 62.100 0.249 0.000 1.136 250 T CB -0.194 68.730 68.868 0.093 0.000 0.874 250 T HN 0.105 nan 8.240 nan 0.000 0.466 251 R N 1.005 121.590 120.500 0.142 0.000 2.073 251 R HA 0.094 4.485 4.340 0.085 0.000 0.229 251 R C 2.797 179.157 176.300 0.099 0.000 1.120 251 R CA 1.204 57.373 56.100 0.116 0.000 0.967 251 R CB -0.175 30.178 30.300 0.088 0.000 0.862 251 R HN 0.423 nan 8.270 nan 0.000 0.436 252 K N 0.719 121.170 120.400 0.085 0.000 2.032 252 K HA -0.136 4.235 4.320 0.085 0.000 0.209 252 K C 2.142 178.783 176.600 0.067 0.000 1.048 252 K CA 1.117 57.443 56.287 0.064 0.000 0.927 252 K CB -0.182 32.351 32.500 0.054 0.000 0.712 252 K HN 0.162 nan 8.250 nan 0.000 0.441 253 L N 1.130 122.407 121.223 0.089 0.000 2.046 253 L HA -0.222 4.169 4.340 0.085 0.000 0.208 253 L C 2.015 178.922 176.870 0.062 0.000 1.077 253 L CA 1.591 56.470 54.840 0.065 0.000 0.747 253 L CB -0.181 41.878 42.059 0.001 0.000 0.896 253 L HN 0.301 nan 8.230 nan 0.000 0.432 254 E N -0.189 120.074 120.200 0.105 0.000 2.208 254 E HA -0.203 4.198 4.350 0.085 0.000 0.193 254 E C 1.848 178.497 176.600 0.082 0.000 0.988 254 E CA 1.233 57.701 56.400 0.113 0.000 0.828 254 E CB 0.030 29.825 29.700 0.158 0.000 0.763 254 E HN 0.636 nan 8.360 nan 0.000 0.478 255 I N -1.614 118.995 120.570 0.066 0.000 3.226 255 I HA -0.009 4.212 4.170 0.085 0.000 0.277 255 I C 1.573 177.705 176.117 0.024 0.000 1.243 255 I CA 0.364 61.692 61.300 0.046 0.000 1.459 255 I CB 0.241 38.266 38.000 0.042 0.000 1.093 255 I HN -0.152 nan 8.210 nan 0.000 0.453 256 S N -0.060 115.650 115.700 0.017 0.000 2.582 256 S HA 0.744 5.265 4.470 0.085 0.000 0.249 256 S C 0.479 175.057 174.600 -0.036 0.000 1.072 256 S CA 0.006 58.197 58.200 -0.016 0.000 1.115 256 S CB -0.894 62.290 63.200 -0.026 0.000 0.790 256 S HN 0.724 nan 8.310 nan 0.000 0.459 257 G N 0.714 109.510 108.800 -0.006 0.000 2.506 257 G HA2 0.497 4.508 3.960 0.085 0.000 0.292 257 G HA3 0.497 4.508 3.960 0.085 0.000 0.292 257 G C -1.421 173.499 174.900 0.034 0.000 1.425 257 G CA -1.064 44.033 45.100 -0.005 0.000 0.788 257 G HN 0.308 nan 8.290 nan 0.000 0.490 258 M N 1.971 121.601 119.600 0.049 0.000 2.363 258 M HA 0.373 4.904 4.480 0.085 0.000 0.343 258 M C -2.292 174.064 176.300 0.092 0.000 1.165 258 M CA -1.814 53.522 55.300 0.061 0.000 1.046 258 M CB 2.265 34.896 32.600 0.053 0.000 1.648 258 M HN 0.273 nan 8.290 nan 0.000 0.452 259 P HA 0.009 nan 4.420 nan 0.000 0.271 259 P C 0.453 177.816 177.300 0.106 0.000 1.216 259 P CA -0.343 62.816 63.100 0.097 0.000 0.776 259 P CB 0.985 32.731 31.700 0.076 0.000 0.881 260 L N 4.599 125.903 121.223 0.134 0.000 2.051 260 L HA -0.150 4.241 4.340 0.085 0.000 0.214 260 L C 2.446 179.414 176.870 0.163 0.000 1.076 260 L CA 2.654 57.604 54.840 0.184 0.000 0.758 260 L CB -1.745 40.375 42.059 0.100 0.000 0.890 260 L HN 0.605 nan 8.230 nan 0.000 0.433 261 G N -2.066 106.774 108.800 0.067 0.000 2.586 261 G HA2 -0.218 3.793 3.960 0.085 0.000 0.215 261 G HA3 -0.218 3.793 3.960 0.085 0.000 0.215 261 G C 1.068 175.964 174.900 -0.008 0.000 1.128 261 G CA 0.806 45.922 45.100 0.026 0.000 0.774 261 G HN 0.414 nan 8.290 nan 0.000 0.543 262 D N -0.274 120.119 120.400 -0.012 0.000 2.301 262 D HA 0.106 4.797 4.640 0.085 0.000 0.206 262 D C 2.447 178.640 176.300 -0.178 0.000 0.979 262 D CA 0.185 54.134 54.000 -0.084 0.000 0.874 262 D CB 0.242 41.010 40.800 -0.054 0.000 0.968 262 D HN 0.324 nan 8.370 nan 0.000 0.510 263 L N -1.289 119.847 121.223 -0.145 0.000 2.463 263 L HA 0.224 4.615 4.340 0.085 0.000 0.219 263 L C 0.013 176.527 176.870 -0.595 0.000 1.088 263 L CA 0.315 54.935 54.840 -0.366 0.000 0.849 263 L CB 0.218 42.059 42.059 -0.365 0.000 1.012 263 L HN -0.148 nan 8.230 nan 0.000 0.468 264 F N -2.073 117.774 119.950 -0.171 0.000 2.611 264 F HA 0.480 5.054 4.527 0.079 0.000 0.324 264 F C 0.220 175.864 175.800 -0.260 0.000 1.061 264 F CA -0.957 56.932 58.000 -0.186 0.000 0.954 264 F CB 1.148 40.092 39.000 -0.094 0.000 1.301 264 F HN -0.192 nan 8.300 nan 0.000 0.482 265 H N 2.182 121.331 119.070 0.132 0.000 2.467 265 H HA 0.489 5.095 4.556 0.083 0.000 0.326 265 H C -0.586 174.709 175.328 -0.055 0.000 1.094 265 H CA -0.308 55.747 56.048 0.012 0.000 1.253 265 H CB 1.703 31.452 29.762 -0.023 0.000 1.439 265 H HN 0.381 nan 8.280 nan 0.000 0.479 266 I N 4.864 125.445 120.570 0.018 0.000 2.330 266 I HA 0.220 4.441 4.170 0.085 0.000 0.286 266 I C 0.318 176.334 176.117 -0.167 0.000 1.025 266 I CA -0.582 60.630 61.300 -0.147 0.000 1.197 266 I CB 0.407 38.276 38.000 -0.218 0.000 1.358 266 I HN 0.207 nan 8.210 nan 0.000 0.467 267 R N 5.008 125.324 120.500 -0.306 0.000 2.643 267 R HA 0.620 5.011 4.340 0.085 0.000 0.272 267 R C -1.008 175.134 176.300 -0.264 0.000 0.995 267 R CA -0.849 55.078 56.100 -0.290 0.000 1.032 267 R CB 1.548 31.386 30.300 -0.769 0.000 1.126 267 R HN 0.268 nan 8.270 nan 0.000 0.505 268 F N -0.211 119.807 119.950 0.114 0.000 2.492 268 F HA 0.546 5.125 4.527 0.087 0.000 0.327 268 F C 0.844 176.856 175.800 0.353 0.000 1.079 268 F CA -0.679 57.458 58.000 0.228 0.000 0.967 268 F CB 1.555 40.657 39.000 0.170 0.000 1.169 268 F HN 0.540 nan 8.300 nan 0.000 0.472 269 A N 1.318 124.481 122.820 0.572 0.000 2.272 269 A HA 0.781 5.152 4.320 0.085 0.000 0.275 269 A C -0.281 177.545 177.584 0.404 0.000 1.096 269 A CA -0.198 52.157 52.037 0.530 0.000 0.822 269 A CB 0.068 19.438 19.000 0.616 0.000 1.088 269 A HN 0.910 nan 8.150 nan 0.000 0.495 270 A N 0.364 123.409 122.820 0.374 0.000 2.302 270 A HA 0.631 5.002 4.320 0.085 0.000 0.285 270 A C 0.434 178.234 177.584 0.361 0.000 1.105 270 A CA -0.608 51.552 52.037 0.205 0.000 0.816 270 A CB 0.249 19.191 19.000 -0.097 0.000 1.067 270 A HN 0.763 nan 8.150 nan 0.000 0.489 271 R N 0.620 121.274 120.500 0.256 0.000 2.541 271 R HA 0.416 4.807 4.340 0.085 0.000 0.254 271 R C 1.404 177.944 176.300 0.401 0.000 1.130 271 R CA -0.421 55.853 56.100 0.291 0.000 1.152 271 R CB -0.159 30.244 30.300 0.172 0.000 1.222 271 R HN 0.752 nan 8.270 nan 0.000 0.579 272 S N 1.444 117.318 115.700 0.290 0.000 2.370 272 S HA -0.100 4.421 4.470 0.085 0.000 0.226 272 S C -1.033 173.711 174.600 0.240 0.000 1.033 272 S CA 1.659 60.014 58.200 0.257 0.000 1.011 272 S CB -0.830 62.442 63.200 0.120 0.000 0.852 272 S HN 0.472 nan 8.310 nan 0.000 0.457 273 P HA -0.116 nan 4.420 nan 0.000 0.215 273 P C 1.261 178.632 177.300 0.117 0.000 1.157 273 P CA 1.132 64.303 63.100 0.119 0.000 0.874 273 P CB -0.057 31.694 31.700 0.084 0.000 0.790 274 E N -1.602 118.654 120.200 0.093 0.000 2.085 274 E HA -0.195 4.206 4.350 0.085 0.000 0.194 274 E C 1.863 178.457 176.600 -0.009 0.000 0.994 274 E CA 1.129 57.529 56.400 0.000 0.000 0.801 274 E CB -0.610 29.029 29.700 -0.102 0.000 0.743 274 E HN 0.265 nan 8.360 nan 0.000 0.453 275 F N 1.343 121.327 119.950 0.057 0.000 2.113 275 F HA -0.102 4.474 4.527 0.082 0.000 0.297 275 F C 2.278 178.131 175.800 0.089 0.000 1.103 275 F CA 1.131 59.160 58.000 0.049 0.000 1.248 275 F CB -0.075 38.935 39.000 0.017 0.000 0.999 275 F HN -0.167 nan 8.300 nan 0.000 0.475 276 K N -0.120 120.438 120.400 0.263 0.000 2.280 276 K HA -0.153 4.218 4.320 0.085 0.000 0.202 276 K C 1.467 178.149 176.600 0.136 0.000 1.047 276 K CA 1.017 57.409 56.287 0.174 0.000 0.942 276 K CB -0.146 32.432 32.500 0.130 0.000 0.739 276 K HN 0.044 nan 8.250 nan 0.000 0.457 277 K N 0.111 120.587 120.400 0.127 0.000 2.444 277 K HA 0.013 4.384 4.320 0.085 0.000 0.193 277 K C -0.175 176.487 176.600 0.103 0.000 1.024 277 K CA 0.204 56.545 56.287 0.089 0.000 1.077 277 K CB 0.026 32.564 32.500 0.063 0.000 0.833 277 K HN 0.141 nan 8.250 nan 0.000 0.517 278 H N 1.278 120.371 119.070 0.039 0.000 2.556 278 H HA 0.226 4.833 4.556 0.086 0.000 0.310 278 H C -2.432 172.921 175.328 0.041 0.000 1.057 278 H CA -2.516 53.547 56.048 0.025 0.000 1.264 278 H CB 0.817 30.586 29.762 0.010 0.000 1.404 278 H HN -0.094 nan 8.280 nan 0.000 0.462 279 P HA 0.133 nan 4.420 nan 0.000 0.271 279 P C 0.024 177.222 177.300 -0.171 0.000 1.216 279 P CA 0.997 63.990 63.100 -0.177 0.000 0.776 279 P CB 1.589 33.171 31.700 -0.196 0.000 0.881 280 A N 1.563 124.390 122.820 0.013 0.000 3.585 280 A HA -0.135 4.236 4.320 0.085 0.000 0.217 280 A C 0.351 178.038 177.584 0.171 0.000 0.886 280 A CA 0.408 52.503 52.037 0.096 0.000 1.941 280 A CB -2.161 16.928 19.000 0.148 0.000 0.742 280 A HN 0.364 nan 8.150 nan 0.000 0.694 281 V N 4.267 124.321 119.914 0.232 0.000 2.427 281 V HA 0.468 4.639 4.120 0.085 0.000 0.268 281 V C 0.873 177.062 176.094 0.158 0.000 1.046 281 V CA -0.068 62.367 62.300 0.226 0.000 0.970 281 V CB 0.702 32.693 31.823 0.280 0.000 1.001 281 V HN 0.520 nan 8.190 nan 0.000 0.476 282 R N 4.056 124.653 120.500 0.161 0.000 2.843 282 R HA 0.600 4.991 4.340 0.085 0.000 0.232 282 R C 0.177 176.586 176.300 0.182 0.000 1.305 282 R CA -0.774 55.399 56.100 0.122 0.000 1.096 282 R CB 0.877 31.210 30.300 0.054 0.000 1.455 282 R HN 0.508 nan 8.270 nan 0.000 0.520 283 K N -0.282 120.189 120.400 0.118 0.000 2.477 283 K HA 0.215 4.586 4.320 0.085 0.000 0.208 283 K C 0.047 176.691 176.600 0.074 0.000 1.117 283 K CA -0.019 56.368 56.287 0.167 0.000 1.039 283 K CB 1.442 34.002 32.500 0.100 0.000 0.937 283 K HN 0.324 nan 8.250 nan 0.000 0.570 284 E N 1.795 121.889 120.200 -0.176 0.000 2.317 284 E HA 0.289 4.690 4.350 0.085 0.000 0.270 284 E C -2.707 173.358 176.600 -0.892 0.000 0.885 284 E CA -2.375 53.798 56.400 -0.378 0.000 0.760 284 E CB 2.115 31.683 29.700 -0.220 0.000 1.227 284 E HN -0.184 nan 8.360 nan 0.000 0.434 285 P HA 0.271 nan 4.420 nan 0.000 0.273 285 P C -0.232 176.659 177.300 -0.683 0.000 1.258 285 P CA -0.020 62.151 63.100 -1.549 0.000 0.802 285 P CB 0.598 31.552 31.700 -1.244 0.000 1.040 286 G N -1.321 107.203 108.800 -0.461 0.000 2.338 286 G HA2 0.400 4.411 3.960 0.085 0.000 0.295 286 G HA3 0.400 4.411 3.960 0.085 0.000 0.295 286 G C -3.397 171.424 174.900 -0.131 0.000 1.461 286 G CA -0.865 44.094 45.100 -0.234 0.000 0.817 286 G HN 0.251 nan 8.290 nan 0.000 0.556 287 P HA 0.407 nan 4.420 nan 0.000 0.271 287 P C 0.961 178.245 177.300 -0.027 0.000 1.220 287 P CA 1.666 64.740 63.100 -0.043 0.000 0.768 287 P CB 1.122 32.800 31.700 -0.038 0.000 0.848 288 G N 2.139 110.932 108.800 -0.012 0.000 2.159 288 G HA2 -0.218 3.793 3.960 0.085 0.000 0.256 288 G HA3 -0.218 3.793 3.960 0.085 0.000 0.256 288 G C -0.218 174.682 174.900 -0.001 0.000 0.977 288 G CA -0.335 44.761 45.100 -0.008 0.000 0.652 288 G HN 0.458 nan 8.290 nan 0.000 0.531 289 L N 0.748 121.984 121.223 0.022 0.000 2.322 289 L HA 0.743 5.134 4.340 0.085 0.000 0.281 289 L C 0.667 177.631 176.870 0.157 0.000 1.014 289 L CA -1.391 53.498 54.840 0.081 0.000 0.815 289 L CB 1.897 44.016 42.059 0.100 0.000 1.247 289 L HN 0.176 nan 8.230 nan 0.000 0.421 290 V N 0.842 120.790 119.914 0.055 0.000 2.769 290 V HA 0.698 4.869 4.120 0.085 0.000 0.312 290 V C -2.501 173.556 176.094 -0.060 0.000 1.058 290 V CA -2.324 59.946 62.300 -0.051 0.000 0.952 290 V CB 1.525 32.994 31.823 -0.588 0.000 1.019 290 V HN 0.543 nan 8.190 nan 0.000 0.445 291 P HA 0.248 nan 4.420 nan 0.000 0.278 291 P C -0.438 176.599 177.300 -0.438 0.000 1.238 291 P CA -0.208 62.519 63.100 -0.621 0.000 0.794 291 P CB 1.509 32.742 31.700 -0.779 0.000 0.955 292 V N 4.609 124.202 119.914 -0.535 0.000 2.405 292 V HA 0.039 4.210 4.120 0.085 0.000 0.264 292 V C 0.989 176.769 176.094 -0.524 0.000 1.048 292 V CA -0.085 61.882 62.300 -0.556 0.000 0.966 292 V CB -0.391 30.978 31.823 -0.755 0.000 1.015 292 V HN 0.368 nan 8.190 nan 0.000 0.477 293 L N 5.680 126.549 121.223 -0.590 0.000 2.461 293 L HA 0.422 4.813 4.340 0.085 0.000 0.272 293 L C 0.888 177.483 176.870 -0.458 0.000 1.197 293 L CA 0.248 54.662 54.840 -0.710 0.000 0.836 293 L CB 0.855 42.071 42.059 -1.404 0.000 1.105 293 L HN 0.826 nan 8.230 nan 0.000 0.477 294 T N -2.023 112.369 114.554 -0.269 0.000 2.693 294 T HA 0.376 4.777 4.350 0.085 0.000 0.278 294 T C 1.033 175.776 174.700 0.072 0.000 0.994 294 T CA -0.143 61.944 62.100 -0.021 0.000 1.033 294 T CB 1.232 70.066 68.868 -0.057 0.000 1.342 294 T HN 0.576 nan 8.240 nan 0.000 0.538 295 G N -0.143 108.686 108.800 0.049 0.000 2.462 295 G HA2 -0.137 3.874 3.960 0.085 0.000 0.220 295 G HA3 -0.137 3.874 3.960 0.085 0.000 0.220 295 G C 1.406 176.239 174.900 -0.113 0.000 1.121 295 G CA 0.183 45.282 45.100 -0.002 0.000 0.758 295 G HN 0.745 nan 8.290 nan 0.000 0.559 296 R N -0.053 120.301 120.500 -0.243 0.000 2.307 296 R HA 0.057 4.448 4.340 0.085 0.000 0.199 296 R C 1.562 177.641 176.300 -0.367 0.000 1.000 296 R CA 0.793 56.641 56.100 -0.420 0.000 1.023 296 R CB -0.153 29.637 30.300 -0.850 0.000 0.908 296 R HN 0.379 nan 8.270 nan 0.000 0.473 297 N N 0.229 118.787 118.700 -0.237 0.000 2.424 297 N HA -0.020 4.771 4.740 0.085 0.000 0.178 297 N C -0.174 175.186 175.510 -0.251 0.000 1.060 297 N CA 0.049 52.967 53.050 -0.221 0.000 0.901 297 N CB 0.305 38.608 38.487 -0.307 0.000 0.979 297 N HN -0.021 nan 8.380 nan 0.000 0.451 298 L N 1.322 122.463 121.223 -0.137 0.000 2.278 298 L HA 0.325 4.716 4.340 0.085 0.000 0.287 298 L C -0.528 176.136 176.870 -0.343 0.000 1.072 298 L CA -0.046 54.700 54.840 -0.157 0.000 0.819 298 L CB 0.343 42.370 42.059 -0.053 0.000 1.176 298 L HN -0.170 nan 8.230 nan 0.000 0.435 299 K N 6.224 126.289 120.400 -0.558 0.000 2.295 299 K HA 0.622 4.993 4.320 0.085 0.000 0.239 299 K C -2.549 173.775 176.600 -0.460 0.000 0.991 299 K CA -1.977 53.903 56.287 -0.679 0.000 0.845 299 K CB 1.345 32.967 32.500 -1.464 0.000 1.197 299 K HN 0.346 nan 8.250 nan 0.000 0.441 300 P HA 0.089 nan 4.420 nan 0.000 0.268 300 P C 0.122 177.412 177.300 -0.016 0.000 1.282 300 P CA 0.452 63.479 63.100 -0.123 0.000 0.880 300 P CB 0.332 31.993 31.700 -0.065 0.000 0.971 301 G N 2.528 111.336 108.800 0.014 0.000 2.195 301 G HA2 -0.136 3.875 3.960 0.085 0.000 0.224 301 G HA3 -0.136 3.875 3.960 0.085 0.000 0.224 301 G C -0.392 174.697 174.900 0.314 0.000 0.990 301 G CA -0.061 45.138 45.100 0.165 0.000 0.639 301 G HN 0.620 nan 8.290 nan 0.000 0.514 302 W N -1.030 120.271 121.300 0.002 0.000 2.989 302 W HA 0.674 5.381 4.660 0.078 0.000 0.344 302 W C -1.351 175.137 176.519 -0.053 0.000 1.233 302 W CA -0.902 56.443 57.345 -0.000 0.000 1.187 302 W CB 0.669 30.135 29.460 0.010 0.000 1.443 302 W HN 0.439 nan 8.180 nan 0.000 0.573 303 V N 1.750 121.717 119.914 0.088 0.000 2.555 303 V HA 0.178 4.349 4.120 0.085 0.000 0.302 303 V C -0.710 175.262 176.094 -0.203 0.000 1.038 303 V CA -0.209 61.921 62.300 -0.283 0.000 0.887 303 V CB 1.550 33.024 31.823 -0.583 0.000 0.991 303 V HN 0.477 nan 8.190 nan 0.000 0.434 304 D N 2.571 122.795 120.400 -0.293 0.000 2.441 304 D HA 0.249 4.940 4.640 0.085 0.000 0.221 304 D C 0.186 176.384 176.300 -0.170 0.000 1.156 304 D CA -0.119 53.871 54.000 -0.016 0.000 0.896 304 D CB 0.538 41.330 40.800 -0.014 0.000 1.028 304 D HN 0.483 nan 8.370 nan 0.000 0.509 305 Y N 1.734 122.002 120.300 -0.053 0.000 2.529 305 Y HA 0.053 4.655 4.550 0.086 0.000 0.290 305 Y C 1.904 177.767 175.900 -0.062 0.000 1.177 305 Y CA 0.098 58.084 58.100 -0.190 0.000 1.305 305 Y CB 0.202 38.460 38.460 -0.337 0.000 1.047 305 Y HN 0.398 nan 8.280 nan 0.000 0.522 306 E N 0.780 121.055 120.200 0.124 0.000 2.011 306 E HA -0.064 4.337 4.350 0.085 0.000 0.191 306 E C 0.561 177.169 176.600 0.014 0.000 0.980 306 E CA 0.674 57.130 56.400 0.093 0.000 0.814 306 E CB -0.258 29.503 29.700 0.101 0.000 0.775 306 E HN 0.148 nan 8.360 nan 0.000 0.454 307 K N 2.105 122.485 120.400 -0.034 0.000 2.401 307 K HA 0.060 4.431 4.320 0.085 0.000 0.278 307 K C 0.245 176.640 176.600 -0.341 0.000 1.018 307 K CA 0.007 56.179 56.287 -0.191 0.000 0.981 307 K CB 0.296 32.664 32.500 -0.220 0.000 0.933 307 K HN -0.011 nan 8.250 nan 0.000 0.477 308 N N 2.093 120.526 118.700 -0.444 0.000 2.425 308 N HA 0.114 4.905 4.740 0.085 0.000 0.268 308 N C -0.626 174.568 175.510 -0.526 0.000 0.991 308 N CA -0.163 52.579 53.050 -0.514 0.000 0.931 308 N CB 0.602 38.692 38.487 -0.661 0.000 1.130 308 N HN 0.540 nan 8.380 nan 0.000 0.493 309 H N 0.100 119.030 119.070 -0.232 0.000 2.893 309 H HA 0.161 4.767 4.556 0.083 0.000 0.270 309 H C 1.157 176.392 175.328 -0.155 0.000 1.095 309 H CA 0.058 56.013 56.048 -0.154 0.000 1.186 309 H CB 0.824 30.507 29.762 -0.132 0.000 1.562 309 H HN 0.599 nan 8.280 nan 0.000 0.536 310 S N -1.567 114.048 115.700 -0.142 0.000 2.527 310 S HA 0.233 4.754 4.470 0.085 0.000 0.227 310 S C 1.872 176.391 174.600 -0.136 0.000 1.059 310 S CA 0.326 58.434 58.200 -0.155 0.000 0.919 310 S CB 0.523 63.568 63.200 -0.259 0.000 0.805 310 S HN 0.448 nan 8.310 nan 0.000 0.500 311 G N 1.171 109.862 108.800 -0.181 0.000 2.136 311 G HA2 -0.192 3.819 3.960 0.085 0.000 0.242 311 G HA3 -0.192 3.819 3.960 0.085 0.000 0.242 311 G C -0.240 174.664 174.900 0.006 0.000 0.989 311 G CA 0.426 45.503 45.100 -0.039 0.000 0.682 311 G HN 0.533 nan 8.290 nan 0.000 0.522 312 L N -1.543 119.561 121.223 -0.198 0.000 2.354 312 L HA 0.898 5.289 4.340 0.085 0.000 0.269 312 L C -0.352 176.368 176.870 -0.252 0.000 1.005 312 L CA -1.322 53.474 54.840 -0.072 0.000 0.819 312 L CB 1.545 43.516 42.059 -0.146 0.000 1.311 312 L HN 0.132 nan 8.230 nan 0.000 0.423 313 W N 3.167 124.424 121.300 -0.072 0.000 3.083 313 W HA 0.801 5.511 4.660 0.083 0.000 0.333 313 W C -0.433 176.062 176.519 -0.041 0.000 1.217 313 W CA -0.567 56.733 57.345 -0.075 0.000 1.170 313 W CB 1.657 31.083 29.460 -0.057 0.000 1.437 313 W HN 0.388 nan 8.180 nan 0.000 0.557 314 M N 1.000 120.708 119.600 0.179 0.000 2.694 314 M HA 0.510 5.041 4.480 0.085 0.000 0.276 314 M C -3.083 173.247 176.300 0.050 0.000 1.167 314 M CA -1.868 53.504 55.300 0.120 0.000 0.849 314 M CB 2.762 35.435 32.600 0.122 0.000 1.705 314 M HN 0.030 nan 8.290 nan 0.000 0.504 315 P HA 0.121 nan 4.420 nan 0.000 0.276 315 P C -0.412 176.867 177.300 -0.035 0.000 1.253 315 P CA 0.188 63.291 63.100 0.005 0.000 0.766 315 P CB 1.419 33.136 31.700 0.028 0.000 0.845 316 K N 3.961 124.296 120.400 -0.107 0.000 2.077 316 K HA -0.228 4.143 4.320 0.085 0.000 0.213 316 K C 1.805 178.368 176.600 -0.061 0.000 1.051 316 K CA 2.031 58.225 56.287 -0.156 0.000 0.929 316 K CB -0.041 32.322 32.500 -0.229 0.000 0.715 316 K HN 0.480 nan 8.250 nan 0.000 0.451 317 E N 0.429 120.613 120.200 -0.026 0.000 2.267 317 E HA -0.226 4.175 4.350 0.085 0.000 0.197 317 E C 1.354 177.968 176.600 0.023 0.000 0.998 317 E CA 1.196 57.600 56.400 0.007 0.000 0.830 317 E CB -0.235 29.473 29.700 0.013 0.000 0.751 317 E HN 0.410 nan 8.360 nan 0.000 0.491 318 R N 0.288 120.806 120.500 0.030 0.000 2.317 318 R HA 0.290 4.681 4.340 0.085 0.000 0.208 318 R C 2.059 178.360 176.300 0.001 0.000 0.914 318 R CA 0.503 56.639 56.100 0.061 0.000 1.060 318 R CB 0.096 30.487 30.300 0.151 0.000 1.015 318 R HN 0.207 nan 8.270 nan 0.000 0.498 319 A N 2.582 125.397 122.820 -0.009 0.000 1.902 319 A HA -0.232 4.139 4.320 0.085 0.000 0.217 319 A C 1.996 179.620 177.584 0.067 0.000 1.181 319 A CA 1.547 53.585 52.037 0.002 0.000 0.623 319 A CB -0.258 18.742 19.000 0.000 0.000 0.818 319 A HN 0.346 nan 8.150 nan 0.000 0.443 320 K N 0.222 120.651 120.400 0.049 0.000 2.442 320 K HA -0.149 4.222 4.320 0.085 0.000 0.199 320 K C 1.227 177.790 176.600 -0.063 0.000 1.044 320 K CA 1.706 57.987 56.287 -0.008 0.000 0.941 320 K CB -0.297 32.207 32.500 0.006 0.000 0.759 320 K HN 0.598 nan 8.250 nan 0.000 0.472 321 E N 0.628 120.802 120.200 -0.044 0.000 2.347 321 E HA -0.043 4.358 4.350 0.085 0.000 0.196 321 E C 1.657 178.194 176.600 -0.105 0.000 1.008 321 E CA 0.629 57.009 56.400 -0.034 0.000 0.852 321 E CB -0.006 29.741 29.700 0.078 0.000 0.783 321 E HN 0.360 nan 8.360 nan 0.000 0.505 322 L N -0.263 120.849 121.223 -0.185 0.000 2.200 322 L HA 0.102 4.493 4.340 0.085 0.000 0.200 322 L C 0.711 177.378 176.870 -0.337 0.000 1.072 322 L CA 0.513 55.197 54.840 -0.260 0.000 0.787 322 L CB 0.414 42.260 42.059 -0.356 0.000 0.957 322 L HN -0.139 nan 8.230 nan 0.000 0.459 323 R N 0.078 120.270 120.500 -0.513 0.000 2.510 323 R HA 0.126 4.517 4.340 0.085 0.000 0.287 323 R C -0.350 175.458 176.300 -0.820 0.000 1.084 323 R CA -0.414 55.114 56.100 -0.952 0.000 0.934 323 R CB 1.498 30.573 30.300 -2.041 0.000 1.201 323 R HN 0.061 nan 8.270 nan 0.000 0.431 324 D N 2.388 122.490 120.400 -0.497 0.000 2.123 324 D HA -0.225 4.466 4.640 0.085 0.000 0.196 324 D C 1.468 177.639 176.300 -0.216 0.000 0.992 324 D CA 1.436 55.286 54.000 -0.250 0.000 0.833 324 D CB -0.537 40.204 40.800 -0.099 0.000 0.954 324 D HN 0.585 nan 8.370 nan 0.000 0.455 325 F N -0.789 119.045 119.950 -0.193 0.000 2.529 325 F HA -0.031 4.544 4.527 0.080 0.000 0.297 325 F C 1.524 177.312 175.800 -0.021 0.000 1.114 325 F CA 0.052 57.950 58.000 -0.169 0.000 1.467 325 F CB -1.018 37.795 39.000 -0.312 0.000 1.096 325 F HN -0.177 nan 8.300 nan 0.000 0.586 326 Y N 1.341 121.491 120.300 -0.250 0.000 2.421 326 Y HA 0.098 4.697 4.550 0.081 0.000 0.292 326 Y C 2.488 178.456 175.900 0.114 0.000 1.136 326 Y CA 0.123 58.219 58.100 -0.007 0.000 1.255 326 Y CB -1.110 37.275 38.460 -0.125 0.000 0.991 326 Y HN 0.280 nan 8.280 nan 0.000 0.552 327 A N -1.078 121.867 122.820 0.209 0.000 2.238 327 A HA 0.116 4.487 4.320 0.085 0.000 0.208 327 A C 0.733 178.433 177.584 0.192 0.000 1.177 327 A CA 0.521 52.660 52.037 0.169 0.000 0.804 327 A CB -0.464 18.596 19.000 0.100 0.000 0.823 327 A HN 0.161 nan 8.150 nan 0.000 0.482 328 T N 1.886 116.594 114.554 0.256 0.000 2.792 328 T HA 0.469 4.870 4.350 0.085 0.000 0.280 328 T C -3.003 171.885 174.700 0.312 0.000 0.990 328 T CA -1.244 61.008 62.100 0.254 0.000 0.960 328 T CB 1.719 70.722 68.868 0.225 0.000 0.939 328 T HN -0.086 nan 8.240 nan 0.000 0.439 329 P HA 0.212 nan 4.420 nan 0.000 0.263 329 P C -0.668 176.438 177.300 -0.323 0.000 1.195 329 P CA 0.200 63.282 63.100 -0.028 0.000 0.762 329 P CB 0.139 31.936 31.700 0.162 0.000 0.799 330 H N 1.003 119.590 119.070 -0.803 0.000 2.942 330 H HA 0.659 5.268 4.556 0.087 0.000 0.316 330 H C -1.358 173.294 175.328 -1.126 0.000 1.323 330 H CA -1.357 54.074 56.048 -1.029 0.000 1.144 330 H CB 0.170 29.747 29.762 -0.308 0.000 1.866 330 H HN 0.152 nan 8.280 nan 0.000 0.545 331 L N 1.324 122.239 121.223 -0.514 0.000 2.349 331 L HA 0.524 4.915 4.340 0.085 0.000 0.275 331 L C -1.049 175.677 176.870 -0.241 0.000 1.115 331 L CA -0.343 54.373 54.840 -0.206 0.000 0.820 331 L CB 1.042 43.074 42.059 -0.045 0.000 1.135 331 L HN 0.587 nan 8.230 nan 0.000 0.445 332 V N 5.586 125.309 119.914 -0.319 0.000 2.531 332 V HA 0.541 4.712 4.120 0.085 0.000 0.301 332 V C -0.518 175.338 176.094 -0.398 0.000 1.034 332 V CA -0.709 61.294 62.300 -0.496 0.000 0.865 332 V CB 1.738 33.088 31.823 -0.789 0.000 0.995 332 V HN 0.518 nan 8.190 nan 0.000 0.424 333 V N 3.246 122.934 119.914 -0.376 0.000 2.555 333 V HA 0.829 5.000 4.120 0.085 0.000 0.302 333 V C 0.465 176.425 176.094 -0.224 0.000 1.038 333 V CA -0.632 61.529 62.300 -0.231 0.000 0.887 333 V CB 1.927 33.655 31.823 -0.158 0.000 0.991 333 V HN 1.011 nan 8.190 nan 0.000 0.434 334 A N 2.201 124.912 122.820 -0.181 0.000 2.302 334 A HA 0.584 4.955 4.320 0.085 0.000 0.285 334 A C 0.582 178.130 177.584 -0.061 0.000 1.105 334 A CA -0.067 51.844 52.037 -0.209 0.000 0.816 334 A CB 0.110 19.015 19.000 -0.159 0.000 1.067 334 A HN 1.211 nan 8.150 nan 0.000 0.489 335 H N -0.856 118.106 119.070 -0.181 0.000 3.170 335 H HA 0.095 4.704 4.556 0.087 0.000 0.264 335 H C 0.811 176.075 175.328 -0.107 0.000 1.113 335 H CA 0.635 56.591 56.048 -0.154 0.000 1.194 335 H CB 0.175 29.654 29.762 -0.472 0.000 1.553 335 H HN 0.622 nan 8.280 nan 0.000 0.538 336 T N -0.879 113.790 114.554 0.192 0.000 3.060 336 T HA 0.164 4.565 4.350 0.085 0.000 0.249 336 T C 1.162 175.903 174.700 0.068 0.000 1.079 336 T CA -0.270 61.912 62.100 0.136 0.000 1.013 336 T CB -0.013 68.911 68.868 0.092 0.000 0.975 336 T HN 0.203 nan 8.240 nan 0.000 0.518 337 K N 1.601 122.026 120.400 0.042 0.000 2.500 337 K HA 0.505 4.876 4.320 0.085 0.000 0.206 337 K C 1.102 177.718 176.600 0.026 0.000 1.034 337 K CA -0.089 56.205 56.287 0.011 0.000 1.179 337 K CB 0.255 32.736 32.500 -0.031 0.000 0.884 337 K HN 0.521 nan 8.250 nan 0.000 0.493 338 G N 0.598 109.438 108.800 0.067 0.000 2.615 338 G HA2 -0.239 3.772 3.960 0.085 0.000 0.218 338 G HA3 -0.239 3.772 3.960 0.085 0.000 0.218 338 G C -0.309 174.621 174.900 0.051 0.000 1.339 338 G CA -0.756 44.375 45.100 0.052 0.000 0.884 338 G HN 0.104 nan 8.290 nan 0.000 0.559 339 T N 2.229 116.792 114.554 0.015 0.000 3.766 339 T HA 0.556 4.957 4.350 0.085 0.000 0.327 339 T C 0.507 175.206 174.700 -0.002 0.000 1.595 339 T CA 0.635 62.739 62.100 0.006 0.000 1.204 339 T CB -0.651 68.206 68.868 -0.019 0.000 1.245 339 T HN 0.797 nan 8.240 nan 0.000 0.875 340 R N -0.914 119.587 120.500 0.001 0.000 2.710 340 R HA 0.658 5.049 4.340 0.085 0.000 0.270 340 R C -1.875 174.409 176.300 -0.025 0.000 1.021 340 R CA -1.094 54.995 56.100 -0.017 0.000 0.889 340 R CB 0.991 31.275 30.300 -0.027 0.000 1.243 340 R HN 0.025 nan 8.270 nan 0.000 0.464 341 V N 1.925 121.809 119.914 -0.050 0.000 2.333 341 V HA 0.340 4.511 4.120 0.085 0.000 0.274 341 V C -0.364 175.678 176.094 -0.087 0.000 1.028 341 V CA -0.695 61.562 62.300 -0.071 0.000 0.851 341 V CB 1.278 33.039 31.823 -0.102 0.000 1.000 341 V HN 0.500 nan 8.190 nan 0.000 0.456 342 V N 4.694 124.554 119.914 -0.089 0.000 2.378 342 V HA 0.843 5.013 4.120 0.085 0.000 0.288 342 V C 0.326 176.343 176.094 -0.128 0.000 1.016 342 V CA -0.247 61.989 62.300 -0.106 0.000 0.840 342 V CB 1.391 33.146 31.823 -0.114 0.000 0.994 342 V HN 0.981 nan 8.190 nan 0.000 0.431 343 A N 4.180 126.931 122.820 -0.115 0.000 2.413 343 A HA 1.058 5.429 4.320 0.085 0.000 0.307 343 A C -0.438 177.103 177.584 -0.071 0.000 1.087 343 A CA -0.214 51.755 52.037 -0.114 0.000 0.750 343 A CB 2.077 21.018 19.000 -0.099 0.000 1.296 343 A HN 1.525 nan 8.150 nan 0.000 0.423 344 A N 0.766 123.547 122.820 -0.064 0.000 2.604 344 A HA 0.635 5.006 4.320 0.085 0.000 0.295 344 A C -1.557 176.073 177.584 0.077 0.000 1.067 344 A CA -0.308 51.743 52.037 0.023 0.000 0.683 344 A CB 0.890 19.874 19.000 -0.025 0.000 1.281 344 A HN 1.383 nan 8.150 nan 0.000 0.407 345 W N 2.801 124.094 121.300 -0.012 0.000 2.316 345 W HA 0.367 5.054 4.660 0.044 0.000 0.308 345 W C -1.112 175.436 176.519 0.049 0.000 1.106 345 W CA -0.020 57.328 57.345 0.006 0.000 1.262 345 W CB 1.388 30.875 29.460 0.046 0.000 1.233 345 W HN 0.794 nan 8.180 nan 0.000 0.447 346 D N 4.687 124.836 120.400 -0.418 0.000 2.508 346 D HA -0.069 4.622 4.640 0.085 0.000 0.224 346 D C 1.557 177.777 176.300 -0.134 0.000 1.171 346 D CA 0.224 54.134 54.000 -0.151 0.000 1.006 346 D CB 0.284 40.981 40.800 -0.171 0.000 1.073 346 D HN 0.598 nan 8.370 nan 0.000 0.513 347 E N 1.670 121.980 120.200 0.183 0.000 2.265 347 E HA -0.192 4.209 4.350 0.085 0.000 0.196 347 E C 1.234 177.949 176.600 0.193 0.000 0.996 347 E CA 0.794 57.373 56.400 0.299 0.000 0.832 347 E CB 0.072 30.009 29.700 0.395 0.000 0.756 347 E HN 0.290 nan 8.360 nan 0.000 0.491 348 R N 0.201 120.790 120.500 0.147 0.000 2.290 348 R HA 0.323 4.714 4.340 0.085 0.000 0.197 348 R C 0.161 176.604 176.300 0.239 0.000 0.913 348 R CA 0.505 56.662 56.100 0.094 0.000 1.040 348 R CB 0.550 30.724 30.300 -0.210 0.000 0.992 348 R HN 0.196 nan 8.270 nan 0.000 0.500 349 A N 0.766 123.747 122.820 0.268 0.000 2.301 349 A HA -0.221 4.149 4.320 0.085 0.000 0.283 349 A C -0.840 176.991 177.584 0.411 0.000 1.419 349 A CA 0.360 52.586 52.037 0.314 0.000 0.730 349 A CB -1.891 17.260 19.000 0.251 0.000 1.161 349 A HN 0.282 nan 8.150 nan 0.000 0.356 350 Y N 1.057 121.458 120.300 0.167 0.000 2.458 350 Y HA 0.642 5.240 4.550 0.080 0.000 0.322 350 Y C -1.661 174.155 175.900 -0.139 0.000 1.259 350 Y CA -1.979 56.116 58.100 -0.008 0.000 1.302 350 Y CB 0.903 39.319 38.460 -0.073 0.000 1.314 350 Y HN 0.418 nan 8.280 nan 0.000 0.509 351 P HA 0.065 nan 4.420 nan 0.000 0.279 351 P C -1.303 175.705 177.300 -0.487 0.000 1.239 351 P CA -0.091 62.679 63.100 -0.549 0.000 0.789 351 P CB 0.845 32.347 31.700 -0.330 0.000 0.933 352 W N 1.722 122.762 121.300 -0.433 0.000 2.781 352 W HA 0.498 5.203 4.660 0.075 0.000 0.345 352 W C 1.540 178.097 176.519 0.063 0.000 1.085 352 W CA -0.529 56.771 57.345 -0.075 0.000 1.198 352 W CB 1.974 31.547 29.460 0.190 0.000 1.423 352 W HN 0.322 nan 8.180 nan 0.000 0.532 353 R N 0.598 121.253 120.500 0.258 0.000 2.334 353 R HA 0.107 4.498 4.340 0.085 0.000 0.212 353 R C 0.032 176.529 176.300 0.327 0.000 0.897 353 R CA 0.692 56.934 56.100 0.236 0.000 1.056 353 R CB 0.499 30.773 30.300 -0.043 0.000 1.046 353 R HN 0.752 nan 8.270 nan 0.000 0.513 354 E N -0.673 119.754 120.200 0.378 0.000 2.377 354 E HA 0.234 4.635 4.350 0.085 0.000 0.266 354 E C -1.293 175.333 176.600 0.045 0.000 1.111 354 E CA -0.960 55.579 56.400 0.232 0.000 0.889 354 E CB 1.032 30.819 29.700 0.144 0.000 1.644 354 E HN -0.113 nan 8.360 nan 0.000 0.464 355 E N -1.478 118.403 120.200 -0.531 0.000 8.976 355 E HA -0.137 4.264 4.350 0.085 0.000 0.525 355 E C -1.300 174.710 176.600 -0.982 0.000 1.411 355 E CA 0.529 56.314 56.400 -1.024 0.000 2.514 355 E CB -1.026 28.216 29.700 -0.764 0.000 1.008 355 E HN 0.420 nan 8.360 nan 0.000 0.264 356 F N 0.593 120.047 119.950 -0.827 0.000 2.394 356 F HA 0.343 4.920 4.527 0.083 0.000 0.340 356 F C 0.914 176.149 175.800 -0.942 0.000 1.105 356 F CA 0.032 57.582 58.000 -0.751 0.000 1.124 356 F CB 0.770 39.440 39.000 -0.550 0.000 1.145 356 F HN 0.220 nan 8.300 nan 0.000 0.505 357 H N 3.381 122.280 119.070 -0.285 0.000 2.638 357 H HA 0.485 5.090 4.556 0.082 0.000 0.317 357 H C -1.152 173.918 175.328 -0.430 0.000 1.006 357 H CA -0.688 55.145 56.048 -0.358 0.000 1.222 357 H CB 0.949 30.428 29.762 -0.472 0.000 1.419 357 H HN 0.297 nan 8.280 nan 0.000 0.489 358 L N 4.316 125.398 121.223 -0.235 0.000 2.257 358 L HA 0.230 4.621 4.340 0.085 0.000 0.290 358 L C -0.801 176.069 176.870 0.001 0.000 1.044 358 L CA -0.214 54.498 54.840 -0.214 0.000 0.810 358 L CB 0.710 42.458 42.059 -0.520 0.000 1.193 358 L HN 0.486 nan 8.230 nan 0.000 0.425 359 L N 6.195 127.479 121.223 0.103 0.000 2.305 359 L HA 0.513 4.904 4.340 0.085 0.000 0.284 359 L C -2.089 174.991 176.870 0.350 0.000 1.013 359 L CA -1.762 53.200 54.840 0.203 0.000 0.819 359 L CB 1.627 43.725 42.059 0.066 0.000 1.227 359 L HN 0.341 nan 8.230 nan 0.000 0.417 360 P HA 0.069 nan 4.420 nan 0.000 0.268 360 P C -0.396 176.850 177.300 -0.090 0.000 1.205 360 P CA -0.209 62.828 63.100 -0.105 0.000 0.771 360 P CB 1.005 32.619 31.700 -0.143 0.000 0.858 361 K N 1.671 121.893 120.400 -0.296 0.000 2.219 361 K HA 0.131 4.502 4.320 0.085 0.000 0.258 361 K C 0.704 177.273 176.600 -0.051 0.000 1.008 361 K CA -0.443 55.696 56.287 -0.246 0.000 0.928 361 K CB 0.384 32.623 32.500 -0.434 0.000 0.983 361 K HN 0.433 nan 8.250 nan 0.000 0.484 362 E N 0.446 120.682 120.200 0.061 0.000 2.415 362 E HA -0.021 4.380 4.350 0.085 0.000 0.263 362 E C 0.964 177.674 176.600 0.183 0.000 0.995 362 E CA 0.904 57.364 56.400 0.101 0.000 0.915 362 E CB 0.853 30.617 29.700 0.106 0.000 0.951 362 E HN 0.898 nan 8.360 nan 0.000 0.449 363 G N 1.947 110.795 108.800 0.080 0.000 2.217 363 G HA2 -0.275 3.736 3.960 0.085 0.000 0.246 363 G HA3 -0.275 3.736 3.960 0.085 0.000 0.246 363 G C 0.266 175.160 174.900 -0.009 0.000 0.990 363 G CA 0.119 45.205 45.100 -0.024 0.000 0.627 363 G HN 0.405 nan 8.290 nan 0.000 0.522 364 V N 2.262 122.216 119.914 0.067 0.000 2.432 364 V HA 0.547 4.718 4.120 0.085 0.000 0.271 364 V C 0.730 176.672 176.094 -0.254 0.000 1.046 364 V CA -0.178 62.062 62.300 -0.101 0.000 0.945 364 V CB 1.180 32.878 31.823 -0.209 0.000 0.992 364 V HN 0.350 nan 8.190 nan 0.000 0.471 365 R N 5.568 125.776 120.500 -0.488 0.000 2.480 365 R HA 0.775 5.166 4.340 0.085 0.000 0.306 365 R C -0.935 175.027 176.300 -0.564 0.000 0.958 365 R CA -0.622 55.188 56.100 -0.483 0.000 0.861 365 R CB 2.061 32.075 30.300 -0.476 0.000 1.171 365 R HN 0.777 nan 8.270 nan 0.000 0.445 366 L N -1.315 119.751 121.223 -0.261 0.000 2.359 366 L HA 0.689 5.080 4.340 0.085 0.000 0.256 366 L C -1.002 175.832 176.870 -0.061 0.000 1.026 366 L CA -1.080 53.685 54.840 -0.126 0.000 0.828 366 L CB 2.306 44.352 42.059 -0.021 0.000 1.406 366 L HN 0.288 nan 8.230 nan 0.000 0.413 367 D N 0.784 121.186 120.400 0.003 0.000 2.472 367 D HA 0.441 5.132 4.640 0.085 0.000 0.234 367 D C -1.946 174.297 176.300 -0.094 0.000 1.088 367 D CA -2.128 51.852 54.000 -0.033 0.000 0.882 367 D CB 1.766 42.593 40.800 0.045 0.000 1.037 367 D HN 0.294 nan 8.370 nan 0.000 0.520 368 P HA -0.207 nan 4.420 nan 0.000 0.216 368 P C 1.242 178.408 177.300 -0.224 0.000 1.167 368 P CA 1.372 64.231 63.100 -0.402 0.000 0.914 368 P CB 0.250 31.352 31.700 -0.997 0.000 0.793 369 S N -0.702 114.877 115.700 -0.202 0.000 2.365 369 S HA -0.201 4.320 4.470 0.085 0.000 0.225 369 S C 1.991 176.533 174.600 -0.096 0.000 1.039 369 S CA 2.312 60.445 58.200 -0.111 0.000 1.033 369 S CB -1.862 61.289 63.200 -0.083 0.000 0.887 369 S HN 0.436 nan 8.310 nan 0.000 0.447 370 T N 0.399 114.877 114.554 -0.127 0.000 2.978 370 T HA 0.157 4.558 4.350 0.085 0.000 0.262 370 T C 1.718 176.142 174.700 -0.460 0.000 1.063 370 T CA 0.552 62.501 62.100 -0.253 0.000 1.140 370 T CB -0.463 68.291 68.868 -0.190 0.000 0.886 370 T HN 0.168 nan 8.240 nan 0.000 0.470 371 L N 1.801 122.872 121.223 -0.253 0.000 1.994 371 L HA 0.034 4.425 4.340 0.085 0.000 0.208 371 L C 2.597 179.454 176.870 -0.022 0.000 1.071 371 L CA 1.441 56.219 54.840 -0.104 0.000 0.745 371 L CB -0.941 41.179 42.059 0.101 0.000 0.892 371 L HN 0.155 nan 8.230 nan 0.000 0.431 372 V N 0.413 120.317 119.914 -0.017 0.000 2.255 372 V HA -0.357 3.814 4.120 0.085 0.000 0.247 372 V C 2.698 178.785 176.094 -0.012 0.000 1.051 372 V CA 2.147 64.453 62.300 0.010 0.000 1.018 372 V CB -1.005 30.846 31.823 0.047 0.000 0.641 372 V HN 0.741 nan 8.190 nan 0.000 0.445 373 Q N -0.532 119.251 119.800 -0.029 0.000 2.112 373 Q HA -0.297 4.094 4.340 0.085 0.000 0.206 373 Q C 2.241 178.260 176.000 0.031 0.000 0.987 373 Q CA 2.586 58.385 55.803 -0.006 0.000 0.858 373 Q CB -0.481 28.247 28.738 -0.017 0.000 0.905 373 Q HN 0.849 nan 8.270 nan 0.000 0.420 374 W N 0.608 121.775 121.300 -0.221 0.000 2.354 374 W HA -0.245 4.463 4.660 0.081 0.000 0.315 374 W C 1.717 178.205 176.519 -0.051 0.000 1.206 374 W CA 0.650 57.907 57.345 -0.147 0.000 1.290 374 W CB -0.196 29.096 29.460 -0.280 0.000 1.152 374 W HN 0.249 nan 8.180 nan 0.000 0.489 375 L N 1.990 123.068 121.223 -0.243 0.000 2.079 375 L HA -0.254 4.137 4.340 0.085 0.000 0.210 375 L C 1.862 178.571 176.870 -0.268 0.000 1.081 375 L CA 1.821 56.464 54.840 -0.329 0.000 0.752 375 L CB -1.514 40.459 42.059 -0.143 0.000 0.896 375 L HN 0.064 nan 8.230 nan 0.000 0.433 376 N N -0.834 117.768 118.700 -0.163 0.000 2.398 376 N HA 0.013 4.804 4.740 0.085 0.000 0.188 376 N C 0.682 176.124 175.510 -0.113 0.000 1.122 376 N CA 0.413 53.394 53.050 -0.115 0.000 0.866 376 N CB -0.019 38.435 38.487 -0.055 0.000 0.970 376 N HN 0.383 nan 8.380 nan 0.000 0.462 377 S N 0.197 115.801 115.700 -0.160 0.000 2.576 377 S HA 0.003 4.524 4.470 0.085 0.000 0.272 377 S C 1.179 175.713 174.600 -0.109 0.000 1.352 377 S CA -0.381 57.755 58.200 -0.107 0.000 1.021 377 S CB 1.524 64.674 63.200 -0.084 0.000 0.887 377 S HN 0.242 nan 8.310 nan 0.000 0.542 378 E N 1.253 121.426 120.200 -0.045 0.000 2.338 378 E HA -0.082 4.319 4.350 0.085 0.000 0.197 378 E C 1.953 178.532 176.600 -0.035 0.000 1.007 378 E CA 0.874 57.255 56.400 -0.031 0.000 0.849 378 E CB -0.433 29.266 29.700 -0.001 0.000 0.774 378 E HN 0.839 nan 8.360 nan 0.000 0.506 379 A N 0.526 123.317 122.820 -0.048 0.000 1.898 379 A HA -0.113 4.258 4.320 0.085 0.000 0.214 379 A C 2.008 179.523 177.584 -0.115 0.000 1.183 379 A CA 1.050 53.066 52.037 -0.034 0.000 0.622 379 A CB -0.315 18.710 19.000 0.042 0.000 0.824 379 A HN 0.312 nan 8.150 nan 0.000 0.444 380 M N -0.235 119.190 119.600 -0.291 0.000 2.175 380 M HA -0.117 4.414 4.480 0.085 0.000 0.264 380 M C 1.940 178.180 176.300 -0.101 0.000 1.063 380 M CA 1.496 56.604 55.300 -0.320 0.000 1.119 380 M CB -0.451 31.819 32.600 -0.550 0.000 1.377 380 M HN 0.391 nan 8.290 nan 0.000 0.415 381 Q N 0.040 119.787 119.800 -0.088 0.000 2.046 381 Q HA -0.190 4.201 4.340 0.085 0.000 0.200 381 Q C 2.161 178.152 176.000 -0.014 0.000 0.975 381 Q CA 1.652 57.429 55.803 -0.044 0.000 0.836 381 Q CB -0.842 27.868 28.738 -0.048 0.000 0.896 381 Q HN 0.630 nan 8.270 nan 0.000 0.428 382 K N 0.053 120.451 120.400 -0.004 0.000 2.097 382 K HA -0.225 4.146 4.320 0.085 0.000 0.206 382 K C 2.049 178.665 176.600 0.026 0.000 1.049 382 K CA 1.368 57.658 56.287 0.006 0.000 0.933 382 K CB -0.102 32.409 32.500 0.018 0.000 0.717 382 K HN 0.206 nan 8.250 nan 0.000 0.442 383 H N 0.093 119.138 119.070 -0.042 0.000 2.270 383 H HA -0.081 4.527 4.556 0.085 0.000 0.299 383 H C 1.765 177.074 175.328 -0.032 0.000 1.077 383 H CA 2.217 58.248 56.048 -0.028 0.000 1.294 383 H CB -0.239 29.509 29.762 -0.023 0.000 1.371 383 H HN -0.020 nan 8.280 nan 0.000 0.491 384 V N 0.409 120.328 119.914 0.008 0.000 2.490 384 V HA -0.200 3.971 4.120 0.085 0.000 0.250 384 V C 2.598 178.680 176.094 -0.021 0.000 1.061 384 V CA 2.089 64.410 62.300 0.034 0.000 1.064 384 V CB -0.491 31.393 31.823 0.102 0.000 0.670 384 V HN 0.309 nan 8.190 nan 0.000 0.461 385 R N -0.281 120.178 120.500 -0.068 0.000 2.073 385 R HA -0.105 4.286 4.340 0.085 0.000 0.229 385 R C 2.478 178.656 176.300 -0.202 0.000 1.120 385 R CA 1.901 57.932 56.100 -0.115 0.000 0.967 385 R CB -0.585 29.662 30.300 -0.089 0.000 0.862 385 R HN 0.504 nan 8.270 nan 0.000 0.436 386 T N 0.943 115.383 114.554 -0.190 0.000 2.674 386 T HA -0.111 4.290 4.350 0.085 0.000 0.265 386 T C 1.707 176.228 174.700 -0.298 0.000 1.039 386 T CA 1.299 63.274 62.100 -0.209 0.000 1.150 386 T CB -0.159 68.645 68.868 -0.107 0.000 0.864 386 T HN 0.108 nan 8.240 nan 0.000 0.427 387 L N -0.718 120.262 121.223 -0.404 0.000 2.005 387 L HA -0.062 4.329 4.340 0.085 0.000 0.207 387 L C 1.910 178.355 176.870 -0.708 0.000 1.072 387 L CA 1.507 55.977 54.840 -0.617 0.000 0.744 387 L CB -0.366 41.083 42.059 -1.017 0.000 0.895 387 L HN 0.348 nan 8.230 nan 0.000 0.433 388 Y N -1.672 118.432 120.300 -0.327 0.000 2.467 388 Y HA 0.238 4.839 4.550 0.085 0.000 0.250 388 Y C 1.342 176.666 175.900 -0.961 0.000 1.155 388 Y CA -0.888 56.890 58.100 -0.536 0.000 1.249 388 Y CB -0.119 38.202 38.460 -0.231 0.000 1.146 388 Y HN 0.002 nan 8.280 nan 0.000 0.524 389 R N 0.914 121.036 120.500 -0.629 0.000 3.587 389 R HA -0.293 4.098 4.340 0.085 0.000 0.556 389 R C 0.028 176.100 176.300 -0.380 0.000 0.241 389 R CA 2.029 57.784 56.100 -0.575 0.000 1.724 389 R CB -1.241 28.564 30.300 -0.827 0.000 0.885 389 R HN 0.452 nan 8.270 nan 0.000 0.613 390 D N -0.095 120.140 120.400 -0.274 0.000 2.643 390 D HA 0.133 4.824 4.640 0.085 0.000 0.244 390 D C 0.853 177.210 176.300 0.095 0.000 1.257 390 D CA -0.193 53.775 54.000 -0.055 0.000 0.831 390 D CB -0.113 40.703 40.800 0.027 0.000 1.043 390 D HN 0.188 nan 8.370 nan 0.000 0.488 391 F N 1.383 121.362 119.950 0.049 0.000 2.065 391 F HA -0.073 4.505 4.527 0.085 0.000 0.298 391 F C 1.532 177.309 175.800 -0.037 0.000 1.112 391 F CA 0.528 58.538 58.000 0.015 0.000 1.212 391 F CB -0.853 38.141 39.000 -0.009 0.000 0.975 391 F HN 0.065 nan 8.300 nan 0.000 0.476 392 V N -3.307 116.681 119.914 0.124 0.000 2.960 392 V HA 0.450 4.621 4.120 0.085 0.000 0.315 392 V C -1.945 174.062 176.094 -0.144 0.000 1.087 392 V CA -1.541 60.732 62.300 -0.044 0.000 0.982 392 V CB 1.715 33.495 31.823 -0.071 0.000 1.039 392 V HN -0.138 nan 8.190 nan 0.000 0.437 393 P HA 0.106 nan 4.420 nan 0.000 0.241 393 P C -0.310 176.861 177.300 -0.216 0.000 1.191 393 P CA 1.017 63.965 63.100 -0.252 0.000 0.771 393 P CB -0.290 31.280 31.700 -0.216 0.000 0.929 394 H N -3.141 115.939 119.070 0.017 0.000 3.064 394 H HA 0.467 5.074 4.556 0.085 0.000 0.352 394 H C -0.887 174.457 175.328 0.027 0.000 1.260 394 H CA -1.580 54.479 56.048 0.019 0.000 1.160 394 H CB -0.314 29.454 29.762 0.009 0.000 1.879 394 H HN -0.243 nan 8.280 nan 0.000 0.544 395 L N 1.924 123.290 121.223 0.239 0.000 2.525 395 L HA 0.339 4.730 4.340 0.085 0.000 0.278 395 L C 0.326 177.363 176.870 0.278 0.000 1.218 395 L CA 0.873 55.814 54.840 0.169 0.000 0.878 395 L CB 0.356 42.508 42.059 0.155 0.000 1.127 395 L HN 1.097 nan 8.230 nan 0.000 0.492 396 T N 1.782 116.428 114.554 0.154 0.000 2.942 396 T HA 0.318 4.719 4.350 0.085 0.000 0.289 396 T C 0.880 175.636 174.700 0.092 0.000 1.044 396 T CA -0.574 61.653 62.100 0.212 0.000 1.023 396 T CB 1.082 70.036 68.868 0.143 0.000 1.123 396 T HN 0.599 nan 8.240 nan 0.000 0.512 397 L N 0.946 122.270 121.223 0.167 0.000 2.043 397 L HA -0.052 4.339 4.340 0.085 0.000 0.212 397 L C 2.673 179.484 176.870 -0.098 0.000 1.075 397 L CA 1.767 56.566 54.840 -0.069 0.000 0.752 397 L CB -0.720 41.442 42.059 0.170 0.000 0.891 397 L HN 0.635 nan 8.230 nan 0.000 0.432 398 R N -0.892 119.599 120.500 -0.016 0.000 2.096 398 R HA -0.094 4.297 4.340 0.085 0.000 0.235 398 R C 2.145 178.414 176.300 -0.052 0.000 1.127 398 R CA 1.900 57.992 56.100 -0.013 0.000 0.968 398 R CB -0.627 29.690 30.300 0.027 0.000 0.861 398 R HN 0.495 nan 8.270 nan 0.000 0.440 399 M N -0.091 119.418 119.600 -0.152 0.000 2.156 399 M HA -0.136 4.395 4.480 0.085 0.000 0.264 399 M C 2.223 178.464 176.300 -0.099 0.000 1.067 399 M CA 1.112 56.274 55.300 -0.229 0.000 1.131 399 M CB -0.391 31.894 32.600 -0.525 0.000 1.368 399 M HN 0.023 nan 8.290 nan 0.000 0.416 400 L N 1.585 122.704 121.223 -0.173 0.000 1.994 400 L HA -0.214 4.177 4.340 0.085 0.000 0.208 400 L C 2.411 179.195 176.870 -0.144 0.000 1.071 400 L CA 2.119 56.828 54.840 -0.218 0.000 0.745 400 L CB -0.740 41.018 42.059 -0.501 0.000 0.892 400 L HN 0.430 nan 8.230 nan 0.000 0.431 401 E N -0.903 119.217 120.200 -0.134 0.000 2.401 401 E HA -0.229 4.171 4.350 0.085 0.000 0.199 401 E C 1.657 178.267 176.600 0.017 0.000 1.023 401 E CA 0.951 57.315 56.400 -0.059 0.000 0.859 401 E CB -0.305 29.364 29.700 -0.051 0.000 0.780 401 E HN 0.564 nan 8.360 nan 0.000 0.523 402 R N 0.525 121.055 120.500 0.050 0.000 2.362 402 R HA 0.279 4.670 4.340 0.085 0.000 0.227 402 R C 0.288 176.674 176.300 0.144 0.000 0.905 402 R CA -0.264 55.900 56.100 0.106 0.000 1.067 402 R CB 0.317 30.704 30.300 0.144 0.000 1.078 402 R HN 0.151 nan 8.270 nan 0.000 0.516 403 L N 4.405 125.700 121.223 0.119 0.000 2.499 403 L HA 0.097 4.487 4.340 0.085 0.000 0.273 403 L C -1.934 175.034 176.870 0.162 0.000 1.195 403 L CA -1.406 53.518 54.840 0.139 0.000 0.882 403 L CB 0.113 42.214 42.059 0.070 0.000 1.133 403 L HN -0.223 nan 8.230 nan 0.000 0.483 404 P HA 0.119 nan 4.420 nan 0.000 0.287 404 P C -0.723 176.825 177.300 0.414 0.000 1.281 404 P CA -0.273 62.962 63.100 0.224 0.000 0.781 404 P CB 1.504 33.299 31.700 0.159 0.000 0.903 405 V N 5.585 125.684 119.914 0.307 0.000 2.333 405 V HA 0.240 4.411 4.120 0.085 0.000 0.274 405 V C 1.221 177.336 176.094 0.035 0.000 1.028 405 V CA -0.653 61.841 62.300 0.325 0.000 0.851 405 V CB 0.454 32.455 31.823 0.296 0.000 1.000 405 V HN 0.548 nan 8.190 nan 0.000 0.456 406 R N 4.711 125.036 120.500 -0.292 0.000 2.480 406 R HA 0.068 4.459 4.340 0.085 0.000 0.303 406 R C 1.497 177.484 176.300 -0.521 0.000 0.985 406 R CA -0.392 55.366 56.100 -0.570 0.000 1.051 406 R CB 0.328 29.954 30.300 -1.123 0.000 0.935 406 R HN 0.580 nan 8.270 nan 0.000 0.410 407 R N 2.722 123.033 120.500 -0.314 0.000 2.279 407 R HA -0.252 4.139 4.340 0.085 0.000 0.264 407 R C 1.205 177.388 176.300 -0.196 0.000 1.138 407 R CA 2.295 58.275 56.100 -0.201 0.000 0.981 407 R CB -0.543 29.654 30.300 -0.172 0.000 0.909 407 R HN 0.781 nan 8.270 nan 0.000 0.462 408 E N -0.202 119.759 120.200 -0.398 0.000 2.476 408 E HA -0.076 4.324 4.350 0.085 0.000 0.191 408 E C 0.750 177.282 176.600 -0.113 0.000 1.064 408 E CA 0.463 56.705 56.400 -0.263 0.000 0.866 408 E CB -0.075 29.459 29.700 -0.276 0.000 0.952 408 E HN 0.389 nan 8.360 nan 0.000 0.492 409 Y N 1.197 121.497 120.300 0.000 0.000 2.479 409 Y HA 0.425 5.027 4.550 0.086 0.000 0.283 409 Y C 1.439 177.376 175.900 0.061 0.000 1.109 409 Y CA 0.142 58.254 58.100 0.020 0.000 1.239 409 Y CB 0.492 38.943 38.460 -0.014 0.000 1.108 409 Y HN 0.113 nan 8.280 nan 0.000 0.548 410 G N -0.160 108.767 108.800 0.213 0.000 2.755 410 G HA2 0.506 4.517 3.960 0.085 0.000 0.297 410 G HA3 0.506 4.517 3.960 0.085 0.000 0.297 410 G C -1.683 173.274 174.900 0.095 0.000 1.441 410 G CA -0.686 44.446 45.100 0.054 0.000 0.964 410 G HN 0.005 nan 8.290 nan 0.000 0.540 411 F N -0.437 119.509 119.950 -0.007 0.000 2.645 411 F HA 0.664 5.243 4.527 0.087 0.000 0.310 411 F C -0.753 175.071 175.800 0.039 0.000 1.102 411 F CA -1.470 56.531 58.000 0.002 0.000 0.952 411 F CB 1.580 40.571 39.000 -0.016 0.000 1.326 411 F HN 0.595 nan 8.300 nan 0.000 0.456 412 H N 1.285 120.405 119.070 0.084 0.000 2.552 412 H HA 0.494 5.100 4.556 0.083 0.000 0.311 412 H C -0.921 174.486 175.328 0.132 0.000 1.071 412 H CA -0.125 55.927 56.048 0.006 0.000 1.307 412 H CB 1.336 31.088 29.762 -0.016 0.000 1.416 412 H HN 0.875 nan 8.280 nan 0.000 0.464 413 T N 0.000 114.440 114.554 -0.189 0.000 3.816 413 T HA 0.000 4.401 4.350 0.085 0.000 0.228 413 T CA 0.000 62.037 62.100 -0.104 0.000 1.349 413 T CB 0.000 68.912 68.868 0.073 0.000 0.612 413 T HN 0.000 nan 8.240 nan 0.000 0.658