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 2fy8_1_H DATA FIRST_RESID 115 DATA SEQUENCE SRHVVICGWS ESTLECLREL RGSEVFVLAE DENVRKKVLR SGANFVHGDP DATA SEQUENCE TRVSDLEKAN VRGARAVIVN LESDSETIHC ILGIRKIDES VRIIAEAERY DATA SEQUENCE ENIEQLRMAG ADQVISPFVI SGRLMSRSID DGYEAMFVQD VLAEESTRRM DATA SEQUENCE VEVPIPEGSK LEGVSVLDAD IHDVTGVIII GVGRGDELII DPPRDYSFRA DATA SEQUENCE GDIILGIGKP EEIERLKNYI SA 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 115 S HA 0.000 nan 4.470 nan 0.000 0.327 115 S C 0.000 174.660 174.600 0.100 0.000 1.055 115 S CA 0.000 58.285 58.200 0.142 0.000 1.107 115 S CB 0.000 63.258 63.200 0.097 0.000 0.593 116 R N 1.025 121.625 120.500 0.166 0.000 2.373 116 R HA 0.356 4.696 4.340 0.000 0.000 0.221 116 R C 0.319 176.691 176.300 0.120 0.000 0.893 116 R CA 0.422 56.585 56.100 0.105 0.000 1.049 116 R CB 0.110 30.468 30.300 0.097 0.000 1.119 116 R HN 0.781 nan 8.270 nan 0.000 0.535 117 H N -2.068 117.054 119.070 0.086 0.000 2.551 117 H HA 0.490 5.046 4.556 0.000 0.000 0.358 117 H C -0.598 174.801 175.328 0.120 0.000 1.151 117 H CA -1.024 55.102 56.048 0.130 0.000 1.374 117 H CB 1.060 30.975 29.762 0.255 0.000 1.473 117 H HN -0.229 nan 8.280 nan 0.000 0.574 118 V N 3.273 123.259 119.914 0.121 0.000 2.513 118 V HA 0.303 4.424 4.120 0.000 0.000 0.299 118 V C -0.254 175.943 176.094 0.173 0.000 1.035 118 V CA -0.961 61.373 62.300 0.058 0.000 0.889 118 V CB 1.596 33.448 31.823 0.049 0.000 0.988 118 V HN 0.692 nan 8.190 nan 0.000 0.440 119 V N 5.561 125.544 119.914 0.115 0.000 2.513 119 V HA 0.545 4.665 4.120 0.000 0.000 0.299 119 V C -0.258 175.899 176.094 0.105 0.000 1.035 119 V CA -0.469 61.929 62.300 0.164 0.000 0.889 119 V CB 1.847 33.745 31.823 0.125 0.000 0.988 119 V HN 0.672 nan 8.190 nan 0.000 0.440 120 I N 3.311 123.958 120.570 0.127 0.000 2.406 120 I HA 0.411 4.581 4.170 0.000 0.000 0.290 120 I C -0.640 175.545 176.117 0.114 0.000 0.999 120 I CA -0.221 61.142 61.300 0.103 0.000 1.124 120 I CB 1.727 39.797 38.000 0.116 0.000 1.289 120 I HN 0.545 nan 8.210 nan 0.000 0.441 121 C N 5.384 124.734 119.300 0.084 0.000 2.273 121 C HA 0.830 5.290 4.460 0.000 0.000 0.328 121 C C 0.730 175.780 174.990 0.101 0.000 1.275 121 C CA -0.344 58.724 59.018 0.083 0.000 1.704 121 C CB -0.201 27.569 27.740 0.048 0.000 2.326 121 C HN 1.083 nan 8.230 nan 0.000 0.517 122 G N 3.072 111.961 108.800 0.148 0.000 2.730 122 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 122 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 122 G C -1.043 174.018 174.900 0.268 0.000 1.343 122 G CA -0.434 44.775 45.100 0.180 0.000 0.826 122 G HN 0.978 nan 8.290 nan 0.000 0.582 123 W N 2.097 123.434 121.300 0.061 0.000 2.785 123 W HA 0.710 5.370 4.660 0.000 0.000 0.333 123 W C 0.218 176.758 176.519 0.035 0.000 1.062 123 W CA 0.006 57.383 57.345 0.052 0.000 1.233 123 W CB 2.121 31.617 29.460 0.060 0.000 1.413 123 W HN 1.631 nan 8.180 nan 0.000 0.489 124 S N 2.597 117.896 115.700 -0.668 0.000 2.727 124 S HA 0.270 4.740 4.470 0.000 0.000 0.278 124 S C 0.317 174.540 174.600 -0.627 0.000 1.186 124 S CA -0.660 57.272 58.200 -0.447 0.000 0.836 124 S CB 2.149 65.227 63.200 -0.204 0.000 1.186 124 S HN 0.521 nan 8.310 nan 0.000 0.499 125 E N 1.214 121.224 120.200 -0.316 0.000 2.110 125 E HA -0.061 4.289 4.350 0.000 0.000 0.193 125 E C 1.943 178.379 176.600 -0.274 0.000 0.988 125 E CA 1.435 57.684 56.400 -0.252 0.000 0.804 125 E CB -0.464 29.165 29.700 -0.120 0.000 0.745 125 E HN 0.546 nan 8.360 nan 0.000 0.458 126 S N 0.715 116.262 115.700 -0.255 0.000 2.353 126 S HA -0.142 4.328 4.470 0.000 0.000 0.222 126 S C 2.159 176.594 174.600 -0.275 0.000 1.035 126 S CA 1.785 59.850 58.200 -0.224 0.000 1.025 126 S CB -0.475 62.612 63.200 -0.188 0.000 0.902 126 S HN 0.324 nan 8.310 nan 0.000 0.440 127 T N 2.828 117.142 114.554 -0.400 0.000 2.720 127 T HA -0.108 4.242 4.350 0.000 0.000 0.268 127 T C 1.762 176.152 174.700 -0.517 0.000 1.037 127 T CA 1.282 63.104 62.100 -0.463 0.000 1.144 127 T CB -0.556 67.924 68.868 -0.646 0.000 0.864 127 T HN 0.183 nan 8.240 nan 0.000 0.444 128 L N 1.538 122.343 121.223 -0.696 0.000 1.971 128 L HA -0.129 4.211 4.340 0.000 0.000 0.215 128 L C 2.479 179.255 176.870 -0.157 0.000 1.072 128 L CA 2.065 56.678 54.840 -0.378 0.000 0.758 128 L CB -0.764 41.140 42.059 -0.258 0.000 0.889 128 L HN 0.115 nan 8.230 nan 0.000 0.433 129 E N -1.099 119.009 120.200 -0.154 0.000 2.110 129 E HA -0.250 4.100 4.350 0.000 0.000 0.193 129 E C 2.346 178.898 176.600 -0.081 0.000 0.988 129 E CA 1.571 57.914 56.400 -0.095 0.000 0.804 129 E CB -0.868 28.774 29.700 -0.097 0.000 0.745 129 E HN 0.644 nan 8.360 nan 0.000 0.458 130 C N -0.264 118.973 119.300 -0.104 0.000 2.425 130 C HA -0.020 4.440 4.460 0.000 0.000 0.277 130 C C 2.517 177.484 174.990 -0.039 0.000 1.280 130 C CA 0.683 59.657 59.018 -0.073 0.000 1.744 130 C CB -1.214 26.475 27.740 -0.084 0.000 1.989 130 C HN 0.511 nan 8.230 nan 0.000 0.491 131 L N 0.144 121.351 121.223 -0.026 0.000 2.093 131 L HA -0.095 4.245 4.340 0.000 0.000 0.208 131 L C 2.987 179.863 176.870 0.010 0.000 1.085 131 L CA 1.302 56.152 54.840 0.017 0.000 0.755 131 L CB -0.754 41.350 42.059 0.075 0.000 0.904 131 L HN 0.331 nan 8.230 nan 0.000 0.435 132 R N 0.054 120.554 120.500 -0.001 0.000 2.134 132 R HA -0.208 4.132 4.340 0.000 0.000 0.248 132 R C 2.167 178.462 176.300 -0.009 0.000 1.143 132 R CA 1.764 57.862 56.100 -0.004 0.000 0.957 132 R CB -0.210 30.082 30.300 -0.014 0.000 0.867 132 R HN 0.411 nan 8.270 nan 0.000 0.441 133 E N 0.237 120.427 120.200 -0.016 0.000 2.158 133 E HA -0.085 4.265 4.350 0.000 0.000 0.191 133 E C 1.722 178.316 176.600 -0.011 0.000 0.982 133 E CA 0.732 57.121 56.400 -0.017 0.000 0.823 133 E CB 0.082 29.767 29.700 -0.025 0.000 0.766 133 E HN 0.392 nan 8.360 nan 0.000 0.468 134 L N 0.950 122.169 121.223 -0.007 0.000 2.645 134 L HA 0.175 4.516 4.340 0.000 0.000 0.234 134 L C 1.905 178.774 176.870 -0.001 0.000 1.165 134 L CA -0.230 54.609 54.840 -0.002 0.000 0.944 134 L CB -0.103 41.958 42.059 0.003 0.000 1.149 134 L HN -0.150 nan 8.230 nan 0.000 0.446 135 R N 1.216 121.715 120.500 -0.002 0.000 2.332 135 R HA -0.142 4.199 4.340 0.000 0.000 0.239 135 R C 1.551 177.847 176.300 -0.006 0.000 1.160 135 R CA 1.284 57.383 56.100 -0.002 0.000 1.020 135 R CB -0.230 30.069 30.300 -0.001 0.000 0.859 135 R HN 0.484 nan 8.270 nan 0.000 0.478 136 G N -1.352 107.445 108.800 -0.005 0.000 3.596 136 G HA2 -0.042 3.918 3.960 0.000 0.000 0.274 136 G HA3 -0.042 3.918 3.960 0.000 0.000 0.274 136 G C 0.767 175.665 174.900 -0.002 0.000 1.007 136 G CA 0.273 45.370 45.100 -0.005 0.000 0.825 136 G HN 0.295 nan 8.290 nan 0.000 0.508 137 S N 0.776 116.475 115.700 -0.002 0.000 2.523 137 S HA 0.183 4.653 4.470 0.000 0.000 0.217 137 S C 0.554 175.159 174.600 0.009 0.000 0.996 137 S CA 0.924 59.130 58.200 0.009 0.000 0.921 137 S CB -0.139 63.071 63.200 0.016 0.000 0.829 137 S HN 0.902 nan 8.310 nan 0.000 0.495 138 E N -0.358 119.822 120.200 -0.033 0.000 5.642 138 E HA -0.135 4.215 4.350 0.000 0.000 0.186 138 E C -1.295 175.226 176.600 -0.131 0.000 1.588 138 E CA 0.178 56.515 56.400 -0.106 0.000 1.263 138 E CB -1.869 27.782 29.700 -0.082 0.000 1.005 138 E HN 0.217 nan 8.360 nan 0.000 0.322 139 V N 4.074 123.859 119.914 -0.215 0.000 2.715 139 V HA 0.729 4.849 4.120 0.000 0.000 0.310 139 V C -0.113 175.784 176.094 -0.328 0.000 1.054 139 V CA -0.607 61.625 62.300 -0.114 0.000 0.928 139 V CB 1.336 33.153 31.823 -0.009 0.000 1.007 139 V HN 0.499 nan 8.190 nan 0.000 0.437 140 F N 1.928 121.941 119.950 0.105 0.000 2.449 140 F HA 0.588 5.115 4.527 0.000 0.000 0.342 140 F C -0.042 175.809 175.800 0.085 0.000 1.127 140 F CA -0.789 57.260 58.000 0.082 0.000 0.975 140 F CB 1.892 40.931 39.000 0.065 0.000 1.146 140 F HN 0.114 nan 8.300 nan 0.000 0.444 141 V N 5.308 125.368 119.914 0.243 0.000 2.333 141 V HA 0.319 4.439 4.120 0.000 0.000 0.274 141 V C -0.499 175.667 176.094 0.119 0.000 1.028 141 V CA -0.642 61.800 62.300 0.236 0.000 0.851 141 V CB 1.379 33.412 31.823 0.351 0.000 1.000 141 V HN 0.540 nan 8.190 nan 0.000 0.456 142 L N 5.757 127.029 121.223 0.081 0.000 2.272 142 L HA 0.914 5.254 4.340 0.000 0.000 0.289 142 L C 0.030 176.940 176.870 0.066 0.000 1.032 142 L CA 0.386 55.209 54.840 -0.029 0.000 0.810 142 L CB 0.961 43.010 42.059 -0.016 0.000 1.205 142 L HN 0.776 nan 8.230 nan 0.000 0.422 143 A N 3.826 126.688 122.820 0.069 0.000 2.612 143 A HA 0.438 4.758 4.320 0.000 0.000 0.293 143 A C 0.144 177.867 177.584 0.231 0.000 1.075 143 A CA -0.322 51.834 52.037 0.198 0.000 0.680 143 A CB 1.145 20.334 19.000 0.315 0.000 1.279 143 A HN 0.776 nan 8.150 nan 0.000 0.411 144 E N 0.038 120.363 120.200 0.208 0.000 2.086 144 E HA -0.057 4.293 4.350 0.000 0.000 0.190 144 E C -0.120 176.616 176.600 0.226 0.000 0.975 144 E CA 0.438 56.982 56.400 0.241 0.000 0.813 144 E CB 0.143 29.936 29.700 0.154 0.000 0.768 144 E HN 0.665 nan 8.360 nan 0.000 0.457 145 D N 0.750 121.216 120.400 0.111 0.000 2.348 145 D HA -0.036 4.604 4.640 0.000 0.000 0.253 145 D C 0.665 176.878 176.300 -0.145 0.000 1.161 145 D CA 0.232 54.234 54.000 0.004 0.000 0.876 145 D CB 1.024 41.822 40.800 -0.004 0.000 1.160 145 D HN 0.066 nan 8.370 nan 0.000 0.459 146 E N 2.872 122.918 120.200 -0.258 0.000 2.153 146 E HA -0.185 4.165 4.350 0.000 0.000 0.194 146 E C 1.266 177.627 176.600 -0.399 0.000 0.988 146 E CA 0.668 56.839 56.400 -0.383 0.000 0.811 146 E CB -0.031 29.511 29.700 -0.262 0.000 0.746 146 E HN 0.628 nan 8.360 nan 0.000 0.466 147 N N 0.258 118.792 118.700 -0.276 0.000 2.314 147 N HA -0.173 4.567 4.740 0.000 0.000 0.191 147 N C 1.738 176.996 175.510 -0.421 0.000 1.007 147 N CA 0.738 53.622 53.050 -0.276 0.000 0.883 147 N CB 0.040 38.422 38.487 -0.176 0.000 0.969 147 N HN -0.038 nan 8.380 nan 0.000 0.441 148 V N 0.813 120.395 119.914 -0.553 0.000 2.667 148 V HA -0.157 3.963 4.120 0.000 0.000 0.252 148 V C 2.285 177.788 176.094 -0.986 0.000 1.065 148 V CA 1.070 62.877 62.300 -0.821 0.000 1.083 148 V CB -0.471 30.952 31.823 -0.667 0.000 0.692 148 V HN 0.302 nan 8.190 nan 0.000 0.468 149 R N 1.450 121.244 120.500 -1.178 0.000 2.115 149 R HA -0.293 4.047 4.340 0.000 0.000 0.239 149 R C 2.422 178.362 176.300 -0.599 0.000 1.133 149 R CA 2.615 58.004 56.100 -1.184 0.000 0.935 149 R CB -0.309 29.427 30.300 -0.940 0.000 0.853 149 R HN 0.698 nan 8.270 nan 0.000 0.433 150 K N 0.549 120.682 120.400 -0.445 0.000 2.103 150 K HA -0.170 4.150 4.320 0.000 0.000 0.207 150 K C 1.846 178.292 176.600 -0.256 0.000 1.048 150 K CA 1.884 58.003 56.287 -0.279 0.000 0.930 150 K CB -0.210 32.164 32.500 -0.210 0.000 0.716 150 K HN 0.282 nan 8.250 nan 0.000 0.444 151 K N 1.106 121.288 120.400 -0.364 0.000 2.062 151 K HA -0.033 4.287 4.320 0.000 0.000 0.205 151 K C 2.199 178.644 176.600 -0.258 0.000 1.051 151 K CA 1.228 57.329 56.287 -0.310 0.000 0.941 151 K CB -0.317 31.884 32.500 -0.499 0.000 0.719 151 K HN -0.043 nan 8.250 nan 0.000 0.440 152 V N 2.347 122.013 119.914 -0.413 0.000 2.295 152 V HA -0.221 3.899 4.120 0.000 0.000 0.246 152 V C 2.336 178.405 176.094 -0.042 0.000 1.049 152 V CA 1.557 63.771 62.300 -0.143 0.000 1.024 152 V CB -0.455 31.323 31.823 -0.076 0.000 0.648 152 V HN 0.232 nan 8.190 nan 0.000 0.447 153 L N 0.320 121.485 121.223 -0.095 0.000 1.994 153 L HA -0.198 4.142 4.340 0.000 0.000 0.208 153 L C 2.794 179.645 176.870 -0.032 0.000 1.071 153 L CA 2.215 57.024 54.840 -0.050 0.000 0.745 153 L CB -0.728 41.290 42.059 -0.067 0.000 0.892 153 L HN 0.410 nan 8.230 nan 0.000 0.431 154 R N -0.916 119.557 120.500 -0.044 0.000 2.241 154 R HA -0.083 4.257 4.340 0.000 0.000 0.224 154 R C 1.817 178.125 176.300 0.013 0.000 1.101 154 R CA 1.433 57.523 56.100 -0.018 0.000 0.995 154 R CB -0.557 29.728 30.300 -0.024 0.000 0.870 154 R HN 0.105 nan 8.270 nan 0.000 0.463 155 S N -0.176 115.547 115.700 0.038 0.000 2.558 155 S HA 0.170 4.640 4.470 0.000 0.000 0.217 155 S C 1.004 175.629 174.600 0.042 0.000 0.975 155 S CA 0.613 58.855 58.200 0.070 0.000 0.912 155 S CB 0.618 63.910 63.200 0.154 0.000 0.776 155 S HN 0.782 nan 8.310 nan 0.000 0.526 156 G N 0.717 109.528 108.800 0.019 0.000 2.141 156 G HA2 0.034 3.994 3.960 0.000 0.000 0.195 156 G HA3 0.034 3.994 3.960 0.000 0.000 0.195 156 G C -0.125 174.764 174.900 -0.017 0.000 1.012 156 G CA -0.092 45.007 45.100 -0.001 0.000 0.696 156 G HN 0.808 nan 8.290 nan 0.000 0.508 157 A N -0.507 122.306 122.820 -0.011 0.000 2.527 157 A HA 0.814 5.134 4.320 0.000 0.000 0.293 157 A C -0.187 177.371 177.584 -0.043 0.000 1.117 157 A CA -0.746 51.265 52.037 -0.043 0.000 0.723 157 A CB 0.990 19.997 19.000 0.012 0.000 1.313 157 A HN 0.288 nan 8.150 nan 0.000 0.411 158 N N 0.325 118.942 118.700 -0.139 0.000 2.518 158 N HA 0.406 5.146 4.740 0.000 0.000 0.283 158 N C -1.426 174.164 175.510 0.133 0.000 1.119 158 N CA 0.121 53.136 53.050 -0.060 0.000 0.983 158 N CB 1.464 39.790 38.487 -0.268 0.000 1.139 158 N HN 0.537 nan 8.380 nan 0.000 0.465 159 F N 1.766 121.739 119.950 0.039 0.000 2.450 159 F HA 0.459 4.986 4.527 0.000 0.000 0.332 159 F C -0.746 175.126 175.800 0.120 0.000 1.093 159 F CA -0.723 57.313 58.000 0.060 0.000 1.003 159 F CB 1.104 40.093 39.000 -0.019 0.000 1.151 159 F HN 0.081 nan 8.300 nan 0.000 0.474 160 V N 5.378 124.782 119.914 -0.850 0.000 2.483 160 V HA 0.198 4.318 4.120 0.000 0.000 0.297 160 V C -0.652 174.839 176.094 -1.004 0.000 1.027 160 V CA -0.800 61.116 62.300 -0.641 0.000 0.855 160 V CB 1.340 33.025 31.823 -0.230 0.000 0.995 160 V HN 0.834 nan 8.190 nan 0.000 0.424 161 H N 3.324 121.960 119.070 -0.723 0.000 2.742 161 H HA 0.628 5.185 4.556 0.000 0.000 0.302 161 H C 0.325 175.546 175.328 -0.178 0.000 1.069 161 H CA 0.426 56.273 56.048 -0.336 0.000 1.446 161 H CB 0.859 30.628 29.762 0.012 0.000 1.462 161 H HN 0.932 nan 8.280 nan 0.000 0.499 162 G N 3.714 112.579 108.800 0.108 0.000 2.387 162 G HA2 0.006 3.966 3.960 0.000 0.000 0.294 162 G HA3 0.006 3.966 3.960 0.000 0.000 0.294 162 G C -1.866 173.050 174.900 0.027 0.000 1.509 162 G CA -0.902 44.187 45.100 -0.018 0.000 0.806 162 G HN 0.602 nan 8.290 nan 0.000 0.546 163 D N 0.874 121.266 120.400 -0.014 0.000 2.313 163 D HA 0.479 5.119 4.640 0.000 0.000 0.239 163 D C -1.402 174.877 176.300 -0.035 0.000 1.142 163 D CA -2.297 51.698 54.000 -0.008 0.000 0.847 163 D CB 2.074 42.858 40.800 -0.027 0.000 1.082 163 D HN -0.008 nan 8.370 nan 0.000 0.480 164 P HA -0.017 nan 4.420 nan 0.000 0.239 164 P C 0.835 178.080 177.300 -0.092 0.000 1.184 164 P CA 0.818 63.897 63.100 -0.034 0.000 0.760 164 P CB 0.037 31.739 31.700 0.004 0.000 0.884 165 T N -3.268 111.189 114.554 -0.162 0.000 3.144 165 T HA 0.103 4.453 4.350 0.000 0.000 0.249 165 T C 0.640 175.140 174.700 -0.335 0.000 1.089 165 T CA -0.507 61.371 62.100 -0.370 0.000 0.989 165 T CB -0.460 67.998 68.868 -0.682 0.000 0.992 165 T HN 0.185 nan 8.240 nan 0.000 0.540 166 R N 0.158 120.559 120.500 -0.165 0.000 2.437 166 R HA 0.649 4.989 4.340 0.000 0.000 0.310 166 R C 0.285 176.546 176.300 -0.065 0.000 0.955 166 R CA -0.794 55.245 56.100 -0.102 0.000 0.851 166 R CB 1.466 31.723 30.300 -0.073 0.000 1.161 166 R HN -0.117 nan 8.270 nan 0.000 0.446 167 V N 2.339 122.228 119.914 -0.042 0.000 2.250 167 V HA -0.364 3.756 4.120 0.000 0.000 0.250 167 V C 2.532 178.604 176.094 -0.035 0.000 1.060 167 V CA 2.845 65.127 62.300 -0.029 0.000 1.030 167 V CB -0.688 31.127 31.823 -0.013 0.000 0.643 167 V HN 1.030 nan 8.190 nan 0.000 0.445 168 S N -0.244 115.434 115.700 -0.036 0.000 2.387 168 S HA -0.289 4.181 4.470 0.000 0.000 0.230 168 S C 1.675 176.244 174.600 -0.052 0.000 1.035 168 S CA 1.918 60.094 58.200 -0.041 0.000 1.014 168 S CB -0.611 62.566 63.200 -0.038 0.000 0.836 168 S HN 0.626 nan 8.310 nan 0.000 0.466 169 D N 1.688 122.054 120.400 -0.057 0.000 2.123 169 D HA 0.081 4.721 4.640 0.000 0.000 0.200 169 D C 2.008 178.271 176.300 -0.063 0.000 0.976 169 D CA 0.859 54.820 54.000 -0.065 0.000 0.831 169 D CB -0.473 40.288 40.800 -0.065 0.000 0.974 169 D HN 0.383 nan 8.370 nan 0.000 0.469 170 L N 1.036 122.227 121.223 -0.053 0.000 2.081 170 L HA -0.196 4.144 4.340 0.000 0.000 0.212 170 L C 2.295 179.135 176.870 -0.051 0.000 1.080 170 L CA 1.256 56.069 54.840 -0.044 0.000 0.754 170 L CB -0.341 41.698 42.059 -0.034 0.000 0.893 170 L HN 0.069 nan 8.230 nan 0.000 0.433 171 E N -0.034 120.134 120.200 -0.053 0.000 2.072 171 E HA -0.199 4.151 4.350 0.000 0.000 0.191 171 E C 2.133 178.680 176.600 -0.089 0.000 0.985 171 E CA 0.812 57.177 56.400 -0.059 0.000 0.801 171 E CB -0.067 29.604 29.700 -0.048 0.000 0.750 171 E HN 0.460 nan 8.360 nan 0.000 0.452 172 K N 0.866 121.210 120.400 -0.093 0.000 2.074 172 K HA -0.145 4.175 4.320 0.000 0.000 0.209 172 K C 2.071 178.563 176.600 -0.179 0.000 1.048 172 K CA 1.280 57.495 56.287 -0.120 0.000 0.926 172 K CB -0.216 32.222 32.500 -0.102 0.000 0.713 172 K HN 0.050 nan 8.250 nan 0.000 0.444 173 A N 1.456 124.185 122.820 -0.151 0.000 2.239 173 A HA -0.079 4.241 4.320 0.000 0.000 0.209 173 A C 0.008 177.440 177.584 -0.253 0.000 1.171 173 A CA 0.318 52.249 52.037 -0.177 0.000 0.768 173 A CB -0.305 18.659 19.000 -0.062 0.000 0.790 173 A HN 0.439 nan 8.150 nan 0.000 0.478 174 N N -1.714 116.854 118.700 -0.219 0.000 2.780 174 N HA -0.149 4.591 4.740 0.000 0.000 0.248 174 N C 0.723 176.281 175.510 0.079 0.000 1.102 174 N CA 0.814 53.785 53.050 -0.132 0.000 0.697 174 N CB -1.802 36.460 38.487 -0.374 0.000 1.028 174 N HN 0.261 nan 8.380 nan 0.000 0.554 175 V N 0.207 120.127 119.914 0.009 0.000 2.490 175 V HA -0.229 3.891 4.120 0.000 0.000 0.250 175 V C 2.648 178.746 176.094 0.007 0.000 1.061 175 V CA 2.373 64.678 62.300 0.008 0.000 1.064 175 V CB -0.318 31.500 31.823 -0.009 0.000 0.670 175 V HN 0.446 nan 8.190 nan 0.000 0.461 176 R N 0.460 120.968 120.500 0.014 0.000 2.096 176 R HA -0.161 4.179 4.340 0.000 0.000 0.240 176 R C 2.046 178.360 176.300 0.022 0.000 1.139 176 R CA 1.986 58.093 56.100 0.011 0.000 0.952 176 R CB -0.585 29.717 30.300 0.003 0.000 0.854 176 R HN 0.529 nan 8.270 nan 0.000 0.436 177 G N -0.803 108.040 108.800 0.071 0.000 3.088 177 G HA2 0.284 4.244 3.960 0.000 0.000 0.217 177 G HA3 0.284 4.244 3.960 0.000 0.000 0.217 177 G C 0.043 174.932 174.900 -0.018 0.000 1.159 177 G CA 0.188 45.333 45.100 0.075 0.000 0.760 177 G HN 0.499 nan 8.290 nan 0.000 0.550 178 A N 0.323 123.047 122.820 -0.159 0.000 2.507 178 A HA 0.344 4.665 4.320 0.000 0.000 0.235 178 A C 1.629 179.049 177.584 -0.274 0.000 1.070 178 A CA 0.227 51.961 52.037 -0.504 0.000 0.768 178 A CB 0.286 19.056 19.000 -0.384 0.000 1.011 178 A HN 0.359 nan 8.150 nan 0.000 0.502 179 R N 0.699 121.028 120.500 -0.285 0.000 2.066 179 R HA 0.134 4.474 4.340 0.000 0.000 0.232 179 R C 0.539 176.788 176.300 -0.085 0.000 1.131 179 R CA 1.647 57.674 56.100 -0.122 0.000 0.955 179 R CB -0.115 30.138 30.300 -0.077 0.000 0.851 179 R HN 1.006 nan 8.270 nan 0.000 0.432 180 A N -0.669 122.096 122.820 -0.091 0.000 2.610 180 A HA 0.550 4.870 4.320 0.000 0.000 0.291 180 A C -1.612 175.945 177.584 -0.046 0.000 1.086 180 A CA -0.740 51.264 52.037 -0.054 0.000 0.677 180 A CB 2.021 21.003 19.000 -0.031 0.000 1.278 180 A HN 0.000 nan 8.150 nan 0.000 0.414 181 V N 1.393 121.292 119.914 -0.025 0.000 2.540 181 V HA 0.499 4.619 4.120 0.000 0.000 0.302 181 V C -0.543 175.552 176.094 0.002 0.000 1.035 181 V CA -0.227 62.070 62.300 -0.005 0.000 0.873 181 V CB 1.477 33.298 31.823 -0.003 0.000 0.992 181 V HN 0.682 nan 8.190 nan 0.000 0.428 182 I N 4.595 125.173 120.570 0.013 0.000 2.354 182 I HA 0.508 4.678 4.170 0.000 0.000 0.292 182 I C -0.667 175.459 176.117 0.015 0.000 0.989 182 I CA -0.680 60.625 61.300 0.007 0.000 1.188 182 I CB 1.912 39.914 38.000 0.002 0.000 1.342 182 I HN 0.287 nan 8.210 nan 0.000 0.457 183 V N 5.511 125.429 119.914 0.008 0.000 2.448 183 V HA 0.434 4.554 4.120 0.000 0.000 0.295 183 V C -0.357 175.742 176.094 0.008 0.000 1.025 183 V CA -0.543 61.766 62.300 0.015 0.000 0.859 183 V CB 1.701 33.534 31.823 0.016 0.000 0.988 183 V HN 0.752 nan 8.190 nan 0.000 0.431 184 N N 4.593 123.303 118.700 0.016 0.000 2.732 184 N HA 0.375 5.115 4.740 0.000 0.000 0.235 184 N C -0.966 174.562 175.510 0.030 0.000 1.466 184 N CA -0.200 52.854 53.050 0.007 0.000 0.751 184 N CB 0.414 38.885 38.487 -0.028 0.000 1.317 184 N HN 0.591 nan 8.380 nan 0.000 0.525 185 L N 0.072 121.321 121.223 0.042 0.000 2.567 185 L HA 0.413 4.753 4.340 0.000 0.000 0.238 185 L C 1.707 178.614 176.870 0.062 0.000 1.168 185 L CA -0.622 54.253 54.840 0.059 0.000 0.817 185 L CB 0.494 42.587 42.059 0.056 0.000 1.409 185 L HN 0.306 nan 8.230 nan 0.000 0.502 186 E N -0.076 120.166 120.200 0.070 0.000 2.267 186 E HA -0.120 4.231 4.350 0.000 0.000 0.197 186 E C -0.070 176.570 176.600 0.067 0.000 0.998 186 E CA 0.802 57.245 56.400 0.071 0.000 0.830 186 E CB 0.252 29.995 29.700 0.072 0.000 0.751 186 E HN 0.565 nan 8.360 nan 0.000 0.491 187 S N -2.007 113.731 115.700 0.064 0.000 2.596 187 S HA 0.235 4.705 4.470 0.000 0.000 0.270 187 S C -0.070 174.566 174.600 0.060 0.000 1.155 187 S CA -0.835 57.403 58.200 0.063 0.000 0.827 187 S CB 1.310 64.545 63.200 0.058 0.000 1.130 187 S HN -0.127 nan 8.310 nan 0.000 0.467 188 D N 1.689 122.123 120.400 0.057 0.000 2.144 188 D HA -0.051 4.589 4.640 0.000 0.000 0.199 188 D C 1.857 178.186 176.300 0.048 0.000 0.984 188 D CA 1.588 55.617 54.000 0.049 0.000 0.834 188 D CB -0.424 40.402 40.800 0.043 0.000 0.955 188 D HN 0.499 nan 8.370 nan 0.000 0.465 189 S N 0.774 116.504 115.700 0.049 0.000 2.365 189 S HA -0.192 4.278 4.470 0.000 0.000 0.225 189 S C 1.868 176.519 174.600 0.086 0.000 1.039 189 S CA 1.193 59.424 58.200 0.052 0.000 1.033 189 S CB -0.185 63.043 63.200 0.047 0.000 0.887 189 S HN 0.390 nan 8.310 nan 0.000 0.447 190 E N 0.177 120.433 120.200 0.092 0.000 2.106 190 E HA -0.076 4.274 4.350 0.000 0.000 0.192 190 E C 2.233 178.892 176.600 0.098 0.000 0.984 190 E CA 1.331 57.799 56.400 0.113 0.000 0.806 190 E CB -0.255 29.494 29.700 0.082 0.000 0.750 190 E HN 0.387 nan 8.360 nan 0.000 0.458 191 T N 1.468 116.065 114.554 0.071 0.000 2.652 191 T HA -0.163 4.188 4.350 0.000 0.000 0.267 191 T C 1.974 176.711 174.700 0.063 0.000 1.039 191 T CA 1.058 63.191 62.100 0.055 0.000 1.153 191 T CB -0.272 68.621 68.868 0.041 0.000 0.863 191 T HN 0.093 nan 8.240 nan 0.000 0.428 192 I N 0.254 120.863 120.570 0.065 0.000 2.118 192 I HA -0.300 3.870 4.170 0.000 0.000 0.241 192 I C 2.431 178.615 176.117 0.113 0.000 1.070 192 I CA 1.851 63.189 61.300 0.063 0.000 1.327 192 I CB -0.469 37.555 38.000 0.041 0.000 1.034 192 I HN 0.437 nan 8.210 nan 0.000 0.405 193 H N -0.299 118.778 119.070 0.011 0.000 2.289 193 H HA -0.305 4.252 4.556 0.000 0.000 0.296 193 H C 2.586 177.920 175.328 0.010 0.000 1.091 193 H CA 1.864 57.918 56.048 0.010 0.000 1.274 193 H CB 0.020 29.790 29.762 0.013 0.000 1.364 193 H HN 0.567 nan 8.280 nan 0.000 0.490 194 C N 0.544 119.897 119.300 0.088 0.000 2.413 194 C HA -0.164 4.296 4.460 0.000 0.000 0.276 194 C C 2.721 177.731 174.990 0.032 0.000 1.236 194 C CA 1.270 60.291 59.018 0.004 0.000 1.735 194 C CB -1.332 26.410 27.740 0.003 0.000 2.031 194 C HN 0.626 nan 8.230 nan 0.000 0.474 195 I N 0.692 121.290 120.570 0.047 0.000 2.118 195 I HA -0.252 3.918 4.170 0.000 0.000 0.241 195 I C 2.538 178.678 176.117 0.039 0.000 1.070 195 I CA 1.930 63.250 61.300 0.035 0.000 1.327 195 I CB -0.470 37.548 38.000 0.030 0.000 1.034 195 I HN 0.375 nan 8.210 nan 0.000 0.405 196 L N 0.281 121.541 121.223 0.062 0.000 2.079 196 L HA -0.173 4.167 4.340 0.000 0.000 0.210 196 L C 2.670 179.576 176.870 0.060 0.000 1.081 196 L CA 1.482 56.358 54.840 0.060 0.000 0.752 196 L CB -1.250 40.853 42.059 0.074 0.000 0.896 196 L HN 0.369 nan 8.230 nan 0.000 0.433 197 G N 0.585 109.427 108.800 0.070 0.000 2.459 197 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 197 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 197 G C 1.563 176.471 174.900 0.013 0.000 1.183 197 G CA 0.999 46.119 45.100 0.033 0.000 0.776 197 G HN 0.294 nan 8.290 nan 0.000 0.552 198 I N 0.165 120.741 120.570 0.010 0.000 2.163 198 I HA -0.165 4.005 4.170 0.000 0.000 0.243 198 I C 2.967 179.087 176.117 0.005 0.000 1.085 198 I CA 0.955 62.257 61.300 0.003 0.000 1.347 198 I CB -0.127 37.875 38.000 0.003 0.000 1.044 198 I HN -0.003 nan 8.210 nan 0.000 0.408 199 R N 0.695 121.201 120.500 0.010 0.000 2.120 199 R HA -0.164 4.176 4.340 0.000 0.000 0.234 199 R C 2.161 178.465 176.300 0.008 0.000 1.123 199 R CA 1.068 57.173 56.100 0.008 0.000 0.975 199 R CB -0.562 29.744 30.300 0.011 0.000 0.866 199 R HN 0.408 nan 8.270 nan 0.000 0.446 200 K N 0.483 120.889 120.400 0.011 0.000 2.057 200 K HA -0.082 4.238 4.320 0.000 0.000 0.207 200 K C 2.065 178.668 176.600 0.003 0.000 1.049 200 K CA 1.202 57.495 56.287 0.010 0.000 0.931 200 K CB -0.033 32.476 32.500 0.015 0.000 0.714 200 K HN 0.059 nan 8.250 nan 0.000 0.440 201 I N -0.122 120.448 120.570 0.001 0.000 2.333 201 I HA -0.114 4.056 4.170 0.000 0.000 0.246 201 I C 0.416 176.531 176.117 -0.003 0.000 1.106 201 I CA 0.631 61.929 61.300 -0.004 0.000 1.411 201 I CB 0.243 38.239 38.000 -0.008 0.000 1.082 201 I HN 0.125 nan 8.210 nan 0.000 0.420 202 D N -0.248 120.150 120.400 -0.002 0.000 2.738 202 D HA 0.107 4.747 4.640 0.000 0.000 0.218 202 D C 0.046 176.345 176.300 -0.002 0.000 1.345 202 D CA -0.201 53.797 54.000 -0.003 0.000 0.943 202 D CB 1.257 42.053 40.800 -0.006 0.000 1.514 202 D HN 0.051 nan 8.370 nan 0.000 0.585 203 E N 0.798 120.997 120.200 -0.001 0.000 2.358 203 E HA -0.047 4.303 4.350 0.000 0.000 0.195 203 E C 1.284 177.883 176.600 -0.002 0.000 1.010 203 E CA 0.742 57.142 56.400 -0.001 0.000 0.856 203 E CB 0.412 30.112 29.700 0.000 0.000 0.795 203 E HN 0.442 nan 8.360 nan 0.000 0.504 204 S N -0.547 115.151 115.700 -0.003 0.000 2.526 204 S HA 0.104 4.574 4.470 0.000 0.000 0.220 204 S C 0.672 175.267 174.600 -0.008 0.000 1.017 204 S CA -0.546 57.651 58.200 -0.004 0.000 0.930 204 S CB 0.406 63.604 63.200 -0.003 0.000 0.856 204 S HN 0.045 nan 8.310 nan 0.000 0.497 205 V N 3.242 123.149 119.914 -0.012 0.000 2.763 205 V HA 0.260 4.380 4.120 0.000 0.000 0.306 205 V C 0.528 176.612 176.094 -0.018 0.000 1.059 205 V CA -0.403 61.884 62.300 -0.021 0.000 1.138 205 V CB 0.503 32.309 31.823 -0.028 0.000 0.940 205 V HN 0.591 nan 8.190 nan 0.000 0.489 206 R N 5.836 126.324 120.500 -0.021 0.000 2.449 206 R HA 0.341 4.681 4.340 0.000 0.000 0.296 206 R C -0.627 175.664 176.300 -0.015 0.000 1.047 206 R CA -0.072 56.018 56.100 -0.016 0.000 1.018 206 R CB 0.193 30.483 30.300 -0.016 0.000 0.962 206 R HN 0.762 nan 8.270 nan 0.000 0.428 207 I N 6.463 127.027 120.570 -0.010 0.000 2.362 207 I HA 0.267 4.437 4.170 0.000 0.000 0.289 207 I C -0.671 175.442 176.117 -0.007 0.000 0.994 207 I CA -0.926 60.369 61.300 -0.007 0.000 1.158 207 I CB 1.721 39.719 38.000 -0.003 0.000 1.315 207 I HN 0.500 nan 8.210 nan 0.000 0.451 208 I N 6.045 126.610 120.570 -0.009 0.000 2.362 208 I HA 0.609 4.780 4.170 0.000 0.000 0.289 208 I C 0.185 176.295 176.117 -0.011 0.000 0.994 208 I CA -0.042 61.251 61.300 -0.011 0.000 1.158 208 I CB 1.726 39.717 38.000 -0.015 0.000 1.315 208 I HN 0.582 nan 8.210 nan 0.000 0.451 209 A N 4.820 127.633 122.820 -0.012 0.000 2.356 209 A HA 0.750 5.070 4.320 0.000 0.000 0.323 209 A C -0.695 176.877 177.584 -0.020 0.000 1.119 209 A CA -0.597 51.434 52.037 -0.011 0.000 0.790 209 A CB 1.273 20.271 19.000 -0.003 0.000 1.273 209 A HN 0.686 nan 8.150 nan 0.000 0.452 210 E N 1.320 121.507 120.200 -0.022 0.000 2.113 210 E HA 0.568 4.918 4.350 0.000 0.000 0.273 210 E C -0.159 176.431 176.600 -0.017 0.000 0.924 210 E CA -0.623 55.754 56.400 -0.038 0.000 0.764 210 E CB 1.286 30.948 29.700 -0.062 0.000 1.104 210 E HN 0.853 nan 8.360 nan 0.000 0.406 211 A N 3.822 126.636 122.820 -0.011 0.000 2.340 211 A HA 0.125 4.445 4.320 0.000 0.000 0.268 211 A C 0.747 178.372 177.584 0.069 0.000 1.100 211 A CA -0.237 51.816 52.037 0.027 0.000 0.803 211 A CB 0.912 19.930 19.000 0.030 0.000 1.043 211 A HN 0.945 nan 8.150 nan 0.000 0.488 212 E N 0.815 121.089 120.200 0.124 0.000 2.251 212 E HA 0.054 4.404 4.350 0.000 0.000 0.194 212 E C 0.103 176.876 176.600 0.287 0.000 0.964 212 E CA 0.259 56.802 56.400 0.237 0.000 0.868 212 E CB 0.224 30.029 29.700 0.175 0.000 0.828 212 E HN 0.650 nan 8.360 nan 0.000 0.481 213 R N -0.038 120.569 120.500 0.179 0.000 2.628 213 R HA 0.129 4.469 4.340 0.000 0.000 0.288 213 R C -0.137 176.260 176.300 0.162 0.000 0.980 213 R CA -0.463 55.735 56.100 0.163 0.000 0.891 213 R CB 0.942 31.302 30.300 0.101 0.000 1.188 213 R HN 0.121 nan 8.270 nan 0.000 0.450 214 Y N 2.898 123.243 120.300 0.074 0.000 2.128 214 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 214 Y C 1.593 177.516 175.900 0.038 0.000 1.154 214 Y CA 2.086 60.219 58.100 0.057 0.000 1.149 214 Y CB 0.214 38.704 38.460 0.050 0.000 0.976 214 Y HN 0.701 nan 8.280 nan 0.000 0.505 215 E N -0.302 119.945 120.200 0.077 0.000 2.253 215 E HA -0.276 4.074 4.350 0.000 0.000 0.202 215 E C 1.110 177.664 176.600 -0.076 0.000 1.014 215 E CA 1.348 57.743 56.400 -0.008 0.000 0.823 215 E CB -0.175 29.557 29.700 0.054 0.000 0.736 215 E HN 0.533 nan 8.360 nan 0.000 0.478 216 N N -0.424 118.238 118.700 -0.064 0.000 2.205 216 N HA 0.123 4.863 4.740 0.000 0.000 0.201 216 N C 1.361 176.828 175.510 -0.072 0.000 1.128 216 N CA 0.053 53.075 53.050 -0.047 0.000 0.867 216 N CB 0.370 38.855 38.487 -0.002 0.000 0.996 216 N HN 0.171 nan 8.380 nan 0.000 0.503 217 I N 1.042 121.530 120.570 -0.137 0.000 2.118 217 I HA -0.261 3.909 4.170 0.000 0.000 0.241 217 I C 2.111 178.170 176.117 -0.097 0.000 1.070 217 I CA 1.222 62.446 61.300 -0.128 0.000 1.327 217 I CB -0.027 37.851 38.000 -0.204 0.000 1.034 217 I HN -0.010 nan 8.210 nan 0.000 0.405 218 E N 0.671 120.803 120.200 -0.113 0.000 2.085 218 E HA -0.262 4.088 4.350 0.000 0.000 0.194 218 E C 2.197 178.769 176.600 -0.046 0.000 0.994 218 E CA 1.442 57.799 56.400 -0.073 0.000 0.801 218 E CB -0.368 29.290 29.700 -0.070 0.000 0.743 218 E HN 0.516 nan 8.360 nan 0.000 0.453 219 Q N 0.057 119.831 119.800 -0.043 0.000 2.170 219 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 219 Q C 2.320 178.310 176.000 -0.017 0.000 0.976 219 Q CA 0.866 56.653 55.803 -0.025 0.000 0.858 219 Q CB -0.165 28.561 28.738 -0.020 0.000 0.907 219 Q HN 0.270 nan 8.270 nan 0.000 0.433 220 L N -0.340 120.871 121.223 -0.019 0.000 2.109 220 L HA -0.108 4.232 4.340 0.000 0.000 0.207 220 L C 2.325 179.189 176.870 -0.011 0.000 1.086 220 L CA 0.858 55.692 54.840 -0.009 0.000 0.760 220 L CB -0.348 41.705 42.059 -0.010 0.000 0.910 220 L HN 0.152 nan 8.230 nan 0.000 0.437 221 R N 0.126 120.614 120.500 -0.019 0.000 2.073 221 R HA -0.122 4.218 4.340 0.000 0.000 0.234 221 R C 2.204 178.498 176.300 -0.011 0.000 1.134 221 R CA 1.495 57.585 56.100 -0.016 0.000 0.952 221 R CB -0.539 29.749 30.300 -0.021 0.000 0.850 221 R HN 0.411 nan 8.270 nan 0.000 0.433 222 M N 0.180 119.772 119.600 -0.013 0.000 2.175 222 M HA -0.061 4.419 4.480 0.000 0.000 0.264 222 M C 2.492 178.789 176.300 -0.005 0.000 1.063 222 M CA 1.627 56.921 55.300 -0.009 0.000 1.119 222 M CB -0.393 32.200 32.600 -0.012 0.000 1.377 222 M HN 0.146 nan 8.290 nan 0.000 0.415 223 A N 0.035 122.854 122.820 -0.002 0.000 2.019 223 A HA 0.092 4.412 4.320 0.000 0.000 0.219 223 A C 1.873 179.461 177.584 0.006 0.000 1.164 223 A CA 1.699 53.739 52.037 0.005 0.000 0.644 223 A CB -0.716 18.291 19.000 0.011 0.000 0.805 223 A HN 0.677 nan 8.150 nan 0.000 0.449 224 G N -3.248 105.553 108.800 0.003 0.000 2.234 224 G HA2 0.289 4.249 3.960 0.000 0.000 0.153 224 G HA3 0.289 4.249 3.960 0.000 0.000 0.153 224 G C 0.209 175.110 174.900 0.001 0.000 1.013 224 G CA 0.020 45.121 45.100 0.002 0.000 0.712 224 G HN 1.380 nan 8.290 nan 0.000 0.491 225 A N 0.655 123.475 122.820 -0.001 0.000 2.454 225 A HA 0.532 4.852 4.320 0.000 0.000 0.260 225 A C 1.114 178.695 177.584 -0.005 0.000 1.106 225 A CA 0.680 52.716 52.037 -0.003 0.000 0.780 225 A CB 0.250 19.248 19.000 -0.004 0.000 1.044 225 A HN 0.242 nan 8.150 nan 0.000 0.498 226 D N 0.674 121.071 120.400 -0.005 0.000 2.317 226 D HA -0.029 4.611 4.640 0.000 0.000 0.211 226 D C 0.530 176.827 176.300 -0.005 0.000 0.966 226 D CA 1.146 55.144 54.000 -0.004 0.000 0.876 226 D CB 0.457 41.255 40.800 -0.004 0.000 0.927 226 D HN 0.722 nan 8.370 nan 0.000 0.519 227 Q N 0.495 120.291 119.800 -0.007 0.000 2.320 227 Q HA 0.354 4.694 4.340 0.000 0.000 0.272 227 Q C -2.054 173.938 176.000 -0.012 0.000 1.023 227 Q CA -0.446 55.352 55.803 -0.009 0.000 0.855 227 Q CB 2.825 31.558 28.738 -0.008 0.000 1.367 227 Q HN -0.199 nan 8.270 nan 0.000 0.406 228 V N 5.003 124.909 119.914 -0.013 0.000 2.409 228 V HA 0.495 4.615 4.120 0.000 0.000 0.291 228 V C -0.318 175.766 176.094 -0.017 0.000 1.020 228 V CA -0.541 61.748 62.300 -0.017 0.000 0.848 228 V CB 1.690 33.501 31.823 -0.020 0.000 0.990 228 V HN 0.696 nan 8.190 nan 0.000 0.430 229 I N 3.503 124.056 120.570 -0.027 0.000 2.331 229 I HA 0.339 4.509 4.170 0.000 0.000 0.292 229 I C 0.277 176.365 176.117 -0.047 0.000 0.998 229 I CA 0.172 61.450 61.300 -0.037 0.000 1.267 229 I CB 1.738 39.705 38.000 -0.055 0.000 1.386 229 I HN 0.516 nan 8.210 nan 0.000 0.476 230 S N 8.506 124.186 115.700 -0.033 0.000 2.475 230 S HA 0.239 4.709 4.470 0.000 0.000 0.249 230 S C -1.597 172.944 174.600 -0.098 0.000 1.298 230 S CA -1.128 57.057 58.200 -0.025 0.000 1.125 230 S CB 0.671 63.914 63.200 0.073 0.000 1.054 230 S HN 0.485 nan 8.310 nan 0.000 0.484 231 P HA -0.140 nan 4.420 nan 0.000 0.217 231 P C 0.921 178.044 177.300 -0.295 0.000 1.148 231 P CA 1.353 64.236 63.100 -0.362 0.000 0.828 231 P CB -0.072 31.264 31.700 -0.607 0.000 0.783 232 F N -0.914 119.050 119.950 0.024 0.000 2.325 232 F HA -0.104 4.423 4.527 0.000 0.000 0.299 232 F C 2.456 178.271 175.800 0.025 0.000 1.090 232 F CA 0.274 58.288 58.000 0.023 0.000 1.392 232 F CB -0.995 38.022 39.000 0.028 0.000 1.053 232 F HN -0.271 nan 8.300 nan 0.000 0.521 233 V N 0.694 120.715 119.914 0.178 0.000 2.237 233 V HA -0.293 3.827 4.120 0.000 0.000 0.245 233 V C 2.408 178.546 176.094 0.074 0.000 1.046 233 V CA 1.415 63.785 62.300 0.118 0.000 1.007 233 V CB -0.529 31.373 31.823 0.131 0.000 0.638 233 V HN 0.202 nan 8.190 nan 0.000 0.445 234 I N 0.491 121.088 120.570 0.045 0.000 2.113 234 I HA -0.288 3.882 4.170 0.000 0.000 0.242 234 I C 2.735 178.875 176.117 0.038 0.000 1.064 234 I CA 2.390 63.706 61.300 0.027 0.000 1.320 234 I CB -1.657 36.340 38.000 -0.005 0.000 1.028 234 I HN 0.437 nan 8.210 nan 0.000 0.406 235 S N 0.850 116.581 115.700 0.052 0.000 2.368 235 S HA -0.105 4.365 4.470 0.000 0.000 0.225 235 S C 2.150 176.794 174.600 0.073 0.000 1.030 235 S CA 1.579 59.822 58.200 0.072 0.000 0.999 235 S CB -0.649 62.630 63.200 0.132 0.000 0.844 235 S HN 0.549 nan 8.310 nan 0.000 0.459 236 G N 1.947 110.796 108.800 0.083 0.000 2.402 236 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 236 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 236 G C 1.656 176.575 174.900 0.031 0.000 1.162 236 G CA 0.363 45.494 45.100 0.052 0.000 0.777 236 G HN 0.490 nan 8.290 nan 0.000 0.539 237 R N 0.088 120.607 120.500 0.033 0.000 2.081 237 R HA 0.086 4.426 4.340 0.000 0.000 0.235 237 R C 2.597 178.914 176.300 0.028 0.000 1.131 237 R CA 0.614 56.730 56.100 0.026 0.000 0.960 237 R CB -0.904 29.413 30.300 0.030 0.000 0.856 237 R HN 0.339 nan 8.270 nan 0.000 0.436 238 L N 0.600 121.844 121.223 0.034 0.000 2.042 238 L HA -0.188 4.152 4.340 0.000 0.000 0.210 238 L C 2.730 179.616 176.870 0.026 0.000 1.076 238 L CA 1.438 56.299 54.840 0.034 0.000 0.749 238 L CB -0.348 41.732 42.059 0.034 0.000 0.893 238 L HN 0.194 nan 8.230 nan 0.000 0.432 239 M N -0.536 119.079 119.600 0.025 0.000 2.080 239 M HA -0.228 4.252 4.480 0.000 0.000 0.260 239 M C 2.569 178.876 176.300 0.012 0.000 1.068 239 M CA 2.325 57.635 55.300 0.017 0.000 1.109 239 M CB -0.390 32.220 32.600 0.018 0.000 1.342 239 M HN 0.385 nan 8.290 nan 0.000 0.405 240 S N -0.040 115.667 115.700 0.012 0.000 2.442 240 S HA -0.121 4.349 4.470 0.000 0.000 0.236 240 S C 1.778 176.384 174.600 0.010 0.000 1.007 240 S CA 0.988 59.192 58.200 0.007 0.000 0.965 240 S CB -0.399 62.803 63.200 0.005 0.000 0.773 240 S HN 0.477 nan 8.310 nan 0.000 0.504 241 R N 0.352 120.862 120.500 0.016 0.000 2.312 241 R HA 0.337 4.677 4.340 0.000 0.000 0.205 241 R C 1.276 177.589 176.300 0.020 0.000 0.904 241 R CA 0.482 56.594 56.100 0.021 0.000 1.052 241 R CB 0.086 30.403 30.300 0.029 0.000 1.014 241 R HN 0.303 nan 8.270 nan 0.000 0.503 242 S N 0.483 116.190 115.700 0.012 0.000 2.597 242 S HA 0.132 4.602 4.470 0.000 0.000 0.224 242 S C 1.264 175.861 174.600 -0.006 0.000 0.955 242 S CA -0.110 58.090 58.200 0.000 0.000 0.933 242 S CB 0.100 63.297 63.200 -0.004 0.000 0.788 242 S HN 0.180 nan 8.310 nan 0.000 0.488 243 I N 1.410 121.980 120.570 0.001 0.000 2.567 243 I HA -0.163 4.007 4.170 0.000 0.000 0.257 243 I C 1.226 177.342 176.117 -0.002 0.000 1.184 243 I CA 1.278 62.577 61.300 -0.001 0.000 1.451 243 I CB 0.244 38.245 38.000 0.002 0.000 1.089 243 I HN 0.122 nan 8.210 nan 0.000 0.441 244 D N -1.381 119.020 120.400 0.002 0.000 2.457 244 D HA 0.058 4.698 4.640 0.000 0.000 0.254 244 D C 1.172 177.466 176.300 -0.010 0.000 1.097 244 D CA 0.463 54.466 54.000 0.004 0.000 0.870 244 D CB 0.450 41.264 40.800 0.022 0.000 1.253 244 D HN 0.198 nan 8.370 nan 0.000 0.500 245 D N -1.087 119.297 120.400 -0.026 0.000 2.412 245 D HA 0.104 4.744 4.640 0.000 0.000 0.298 245 D C 1.158 177.327 176.300 -0.218 0.000 1.136 245 D CA 0.938 54.876 54.000 -0.103 0.000 0.988 245 D CB 0.890 41.722 40.800 0.053 0.000 1.712 245 D HN 0.123 nan 8.370 nan 0.000 0.503 246 G N 1.625 110.365 108.800 -0.100 0.000 2.283 246 G HA2 -0.347 3.613 3.960 0.000 0.000 0.280 246 G HA3 -0.347 3.613 3.960 0.000 0.000 0.280 246 G C 0.629 175.456 174.900 -0.121 0.000 1.029 246 G CA 0.988 46.035 45.100 -0.088 0.000 0.840 246 G HN 0.349 nan 8.290 nan 0.000 0.505 247 Y N -0.551 119.769 120.300 0.034 0.000 2.314 247 Y HA 0.046 4.596 4.550 0.000 0.000 0.293 247 Y C 2.733 178.683 175.900 0.083 0.000 1.129 247 Y CA 1.564 59.693 58.100 0.048 0.000 1.201 247 Y CB 0.005 38.480 38.460 0.024 0.000 0.999 247 Y HN 0.486 nan 8.280 nan 0.000 0.541 248 E N 0.226 120.545 120.200 0.200 0.000 2.031 248 E HA -0.242 4.108 4.350 0.000 0.000 0.193 248 E C 2.412 179.126 176.600 0.191 0.000 0.994 248 E CA 1.237 57.741 56.400 0.173 0.000 0.800 248 E CB -0.280 29.483 29.700 0.105 0.000 0.752 248 E HN 0.445 nan 8.360 nan 0.000 0.447 249 A N 0.835 123.722 122.820 0.111 0.000 1.908 249 A HA -0.239 4.081 4.320 0.000 0.000 0.218 249 A C 2.161 179.791 177.584 0.077 0.000 1.181 249 A CA 1.628 53.709 52.037 0.074 0.000 0.627 249 A CB -0.539 18.479 19.000 0.029 0.000 0.818 249 A HN 0.267 nan 8.150 nan 0.000 0.445 250 M N -1.924 117.730 119.600 0.090 0.000 2.108 250 M HA -0.130 4.350 4.480 0.000 0.000 0.261 250 M C 2.016 178.392 176.300 0.127 0.000 1.066 250 M CA 2.115 57.470 55.300 0.091 0.000 1.107 250 M CB -0.254 32.415 32.600 0.115 0.000 1.356 250 M HN 0.542 nan 8.290 nan 0.000 0.406 251 F N 0.183 120.166 119.950 0.055 0.000 2.075 251 F HA -0.201 4.326 4.527 0.000 0.000 0.297 251 F C 1.860 177.674 175.800 0.024 0.000 1.113 251 F CA 1.868 59.894 58.000 0.043 0.000 1.218 251 F CB -0.698 38.330 39.000 0.047 0.000 0.984 251 F HN -0.109 nan 8.300 nan 0.000 0.472 252 V N 0.552 120.449 119.914 -0.029 0.000 2.295 252 V HA -0.337 3.783 4.120 0.000 0.000 0.246 252 V C 2.342 178.344 176.094 -0.153 0.000 1.049 252 V CA 2.310 64.530 62.300 -0.133 0.000 1.024 252 V CB -0.965 30.880 31.823 0.036 0.000 0.648 252 V HN 0.403 nan 8.190 nan 0.000 0.447 253 Q N -0.299 119.453 119.800 -0.080 0.000 2.061 253 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 253 Q C 2.077 178.014 176.000 -0.105 0.000 0.984 253 Q CA 2.118 57.877 55.803 -0.073 0.000 0.846 253 Q CB -0.238 28.479 28.738 -0.036 0.000 0.902 253 Q HN 0.620 nan 8.270 nan 0.000 0.421 254 D N -0.531 119.794 120.400 -0.125 0.000 2.103 254 D HA -0.119 4.521 4.640 0.000 0.000 0.199 254 D C 1.942 178.140 176.300 -0.171 0.000 0.978 254 D CA 1.436 55.366 54.000 -0.117 0.000 0.829 254 D CB -0.204 40.556 40.800 -0.066 0.000 0.981 254 D HN 0.262 nan 8.370 nan 0.000 0.464 255 V N -0.986 118.736 119.914 -0.320 0.000 2.970 255 V HA -0.061 4.059 4.120 0.000 0.000 0.260 255 V C 1.922 177.894 176.094 -0.205 0.000 1.100 255 V CA 0.923 63.039 62.300 -0.306 0.000 1.122 255 V CB -0.496 31.011 31.823 -0.526 0.000 0.721 255 V HN -0.017 nan 8.190 nan 0.000 0.483 256 L N 1.004 122.115 121.223 -0.187 0.000 2.270 256 L HA 0.487 4.827 4.340 0.000 0.000 0.210 256 L C 1.793 178.611 176.870 -0.086 0.000 1.104 256 L CA 0.870 55.637 54.840 -0.122 0.000 0.804 256 L CB -0.873 41.119 42.059 -0.111 0.000 0.937 256 L HN 0.412 nan 8.230 nan 0.000 0.450 257 A N -0.416 122.354 122.820 -0.084 0.000 2.450 257 A HA 0.086 4.406 4.320 0.000 0.000 0.255 257 A C 1.021 178.575 177.584 -0.050 0.000 1.096 257 A CA -0.165 51.836 52.037 -0.059 0.000 0.778 257 A CB 0.047 19.015 19.000 -0.052 0.000 1.031 257 A HN 0.236 nan 8.150 nan 0.000 0.494 258 E N 1.310 121.487 120.200 -0.038 0.000 2.485 258 E HA 0.009 4.359 4.350 0.000 0.000 0.194 258 E C 0.979 177.566 176.600 -0.023 0.000 1.098 258 E CA 0.863 57.246 56.400 -0.029 0.000 0.878 258 E CB -0.008 29.679 29.700 -0.023 0.000 0.939 258 E HN 0.823 nan 8.360 nan 0.000 0.503 259 E N -1.232 118.953 120.200 -0.024 0.000 2.364 259 E HA 0.117 4.468 4.350 0.000 0.000 0.203 259 E C 0.264 176.854 176.600 -0.016 0.000 0.888 259 E CA -0.110 56.279 56.400 -0.018 0.000 0.989 259 E CB 0.509 30.198 29.700 -0.017 0.000 0.985 259 E HN -0.048 nan 8.360 nan 0.000 0.499 260 S N 0.756 116.443 115.700 -0.022 0.000 2.572 260 S HA -0.014 4.456 4.470 0.000 0.000 0.279 260 S C 1.435 176.029 174.600 -0.011 0.000 1.341 260 S CA 0.118 58.308 58.200 -0.017 0.000 1.043 260 S CB 0.957 64.140 63.200 -0.027 0.000 0.887 260 S HN 0.302 nan 8.310 nan 0.000 0.516 261 T N 3.199 117.752 114.554 -0.002 0.000 2.746 261 T HA -0.033 4.317 4.350 0.000 0.000 0.267 261 T C 0.594 175.297 174.700 0.006 0.000 1.039 261 T CA 0.971 63.073 62.100 0.003 0.000 1.142 261 T CB -0.169 68.704 68.868 0.008 0.000 0.866 261 T HN 0.519 nan 8.240 nan 0.000 0.444 262 R N 2.512 123.018 120.500 0.010 0.000 2.338 262 R HA 0.644 4.984 4.340 0.000 0.000 0.317 262 R C -0.088 176.207 176.300 -0.008 0.000 0.968 262 R CA -0.491 55.619 56.100 0.016 0.000 0.849 262 R CB 1.689 32.015 30.300 0.043 0.000 1.128 262 R HN 0.613 nan 8.270 nan 0.000 0.448 263 R N 1.241 121.733 120.500 -0.013 0.000 2.869 263 R HA 0.527 4.867 4.340 0.000 0.000 0.263 263 R C -0.634 175.649 176.300 -0.028 0.000 1.066 263 R CA -0.950 55.124 56.100 -0.043 0.000 0.960 263 R CB 1.399 31.672 30.300 -0.044 0.000 1.221 263 R HN 0.352 nan 8.270 nan 0.000 0.474 264 M N 2.047 121.617 119.600 -0.050 0.000 2.277 264 M HA 0.402 4.882 4.480 0.000 0.000 0.350 264 M C -0.886 175.407 176.300 -0.012 0.000 1.180 264 M CA -0.729 54.557 55.300 -0.022 0.000 1.103 264 M CB 1.591 34.166 32.600 -0.040 0.000 1.577 264 M HN 0.621 nan 8.290 nan 0.000 0.459 265 V N 1.205 121.122 119.914 0.005 0.000 3.007 265 V HA 0.593 4.713 4.120 0.000 0.000 0.311 265 V C -1.044 175.057 176.094 0.012 0.000 1.120 265 V CA -0.975 61.328 62.300 0.005 0.000 0.980 265 V CB 1.960 33.786 31.823 0.006 0.000 1.033 265 V HN 0.847 nan 8.190 nan 0.000 0.429 266 E N 1.541 121.746 120.200 0.010 0.000 2.156 266 E HA 0.641 4.991 4.350 0.000 0.000 0.279 266 E C -1.364 175.243 176.600 0.012 0.000 0.965 266 E CA -0.609 55.800 56.400 0.015 0.000 0.789 266 E CB 2.185 31.893 29.700 0.013 0.000 1.098 266 E HN 0.646 nan 8.360 nan 0.000 0.397 267 V N 5.590 125.512 119.914 0.013 0.000 2.376 267 V HA 0.282 4.402 4.120 0.000 0.000 0.287 267 V C -2.350 173.746 176.094 0.003 0.000 1.015 267 V CA -2.136 60.167 62.300 0.005 0.000 0.834 267 V CB 1.269 33.093 31.823 0.001 0.000 1.001 267 V HN 0.572 nan 8.190 nan 0.000 0.428 268 P HA 0.359 nan 4.420 nan 0.000 0.276 268 P C -0.318 176.977 177.300 -0.008 0.000 1.230 268 P CA -0.210 62.894 63.100 0.007 0.000 0.776 268 P CB 0.748 32.454 31.700 0.009 0.000 0.888 269 I N 5.484 126.051 120.570 -0.005 0.000 2.363 269 I HA 0.157 4.327 4.170 0.000 0.000 0.292 269 I C -1.882 174.230 176.117 -0.010 0.000 1.075 269 I CA -1.996 59.289 61.300 -0.025 0.000 1.333 269 I CB 0.436 38.428 38.000 -0.014 0.000 1.415 269 I HN 0.179 nan 8.210 nan 0.000 0.502 270 P HA 0.015 nan 4.420 nan 0.000 0.269 270 P C 0.205 177.500 177.300 -0.008 0.000 1.215 270 P CA -0.292 62.801 63.100 -0.012 0.000 0.780 270 P CB 0.411 32.099 31.700 -0.019 0.000 0.898 271 E N 0.781 120.980 120.200 -0.002 0.000 2.501 271 E HA -0.109 4.241 4.350 0.000 0.000 0.203 271 E C 1.580 178.176 176.600 -0.006 0.000 1.072 271 E CA 0.658 57.057 56.400 -0.001 0.000 0.885 271 E CB -0.691 29.011 29.700 0.002 0.000 0.813 271 E HN 0.533 nan 8.360 nan 0.000 0.556 272 G N 1.104 109.897 108.800 -0.012 0.000 2.529 272 G HA2 -0.187 3.773 3.960 0.000 0.000 0.167 272 G HA3 -0.187 3.773 3.960 0.000 0.000 0.167 272 G C 1.215 176.102 174.900 -0.021 0.000 1.615 272 G CA 1.157 46.246 45.100 -0.017 0.000 0.885 272 G HN 0.306 nan 8.290 nan 0.000 0.394 273 S N -2.845 112.834 115.700 -0.034 0.000 3.897 273 S HA 0.084 4.554 4.470 0.000 0.000 0.214 273 S C 1.856 176.418 174.600 -0.062 0.000 1.102 273 S CA 0.765 58.942 58.200 -0.038 0.000 1.116 273 S CB -0.654 62.527 63.200 -0.031 0.000 1.288 273 S HN 0.326 nan 8.310 nan 0.000 0.458 274 K N 1.014 121.358 120.400 -0.093 0.000 2.127 274 K HA -0.102 4.218 4.320 0.000 0.000 0.212 274 K C 1.207 177.707 176.600 -0.167 0.000 1.050 274 K CA 1.822 58.024 56.287 -0.142 0.000 0.929 274 K CB -0.314 32.067 32.500 -0.198 0.000 0.715 274 K HN 0.437 nan 8.250 nan 0.000 0.457 275 L N 0.617 121.738 121.223 -0.169 0.000 2.667 275 L HA 0.094 4.434 4.340 0.000 0.000 0.232 275 L C 0.400 177.289 176.870 0.033 0.000 1.138 275 L CA -0.286 54.489 54.840 -0.109 0.000 0.921 275 L CB 0.235 42.145 42.059 -0.248 0.000 1.180 275 L HN 0.022 nan 8.230 nan 0.000 0.487 276 E N 1.571 121.775 120.200 0.006 0.000 2.463 276 E HA 0.049 4.399 4.350 0.000 0.000 0.248 276 E C 1.152 177.774 176.600 0.036 0.000 1.106 276 E CA 0.929 57.348 56.400 0.032 0.000 0.946 276 E CB 0.348 30.051 29.700 0.004 0.000 0.971 276 E HN 0.447 nan 8.360 nan 0.000 0.478 277 G N 2.684 111.517 108.800 0.054 0.000 2.217 277 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 277 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 277 G C 0.404 175.324 174.900 0.034 0.000 0.990 277 G CA 0.141 45.252 45.100 0.018 0.000 0.627 277 G HN 0.458 nan 8.290 nan 0.000 0.522 278 V N 2.755 122.729 119.914 0.099 0.000 2.572 278 V HA 0.491 4.611 4.120 0.000 0.000 0.291 278 V C 1.319 177.512 176.094 0.164 0.000 1.039 278 V CA 0.268 62.647 62.300 0.131 0.000 1.055 278 V CB 1.277 33.187 31.823 0.146 0.000 0.969 278 V HN 0.955 nan 8.190 nan 0.000 0.482 279 S N 3.971 119.716 115.700 0.074 0.000 2.614 279 S HA 0.248 4.718 4.470 0.000 0.000 0.265 279 S C 1.304 175.965 174.600 0.102 0.000 1.303 279 S CA -0.085 58.109 58.200 -0.009 0.000 1.000 279 S CB 1.523 64.719 63.200 -0.007 0.000 0.935 279 S HN 1.064 nan 8.310 nan 0.000 0.551 280 V N 0.385 120.310 119.914 0.018 0.000 2.427 280 V HA -0.089 4.031 4.120 0.000 0.000 0.248 280 V C 2.017 178.218 176.094 0.178 0.000 1.051 280 V CA 1.779 64.195 62.300 0.194 0.000 1.048 280 V CB -1.224 30.684 31.823 0.142 0.000 0.666 280 V HN 0.809 nan 8.190 nan 0.000 0.456 281 L N 1.552 122.837 121.223 0.104 0.000 1.971 281 L HA -0.175 4.165 4.340 0.000 0.000 0.215 281 L C 2.331 179.265 176.870 0.108 0.000 1.072 281 L CA 2.770 57.663 54.840 0.089 0.000 0.758 281 L CB -1.223 40.870 42.059 0.056 0.000 0.889 281 L HN 0.356 nan 8.230 nan 0.000 0.433 282 D N -0.184 120.282 120.400 0.111 0.000 2.104 282 D HA -0.191 4.449 4.640 0.000 0.000 0.194 282 D C 2.148 178.551 176.300 0.171 0.000 0.994 282 D CA 1.689 55.761 54.000 0.119 0.000 0.830 282 D CB -0.257 40.604 40.800 0.102 0.000 0.959 282 D HN 0.541 nan 8.370 nan 0.000 0.452 283 A N 0.689 123.653 122.820 0.241 0.000 1.972 283 A HA -0.186 4.134 4.320 0.000 0.000 0.219 283 A C 0.853 178.616 177.584 0.299 0.000 1.169 283 A CA 1.313 53.548 52.037 0.330 0.000 0.635 283 A CB -0.295 18.965 19.000 0.434 0.000 0.810 283 A HN 0.174 nan 8.150 nan 0.000 0.446 284 D N -1.280 119.248 120.400 0.212 0.000 2.704 284 D HA -0.178 4.462 4.640 0.000 0.000 0.232 284 D C 0.638 176.991 176.300 0.089 0.000 1.183 284 D CA 0.817 54.898 54.000 0.136 0.000 0.647 284 D CB -1.449 39.406 40.800 0.092 0.000 1.013 284 D HN 0.545 nan 8.370 nan 0.000 0.415 285 I N -0.430 120.221 120.570 0.136 0.000 2.099 285 I HA -0.332 3.838 4.170 0.000 0.000 0.239 285 I C 2.292 178.404 176.117 -0.009 0.000 1.066 285 I CA 1.598 62.931 61.300 0.054 0.000 1.324 285 I CB -0.403 37.681 38.000 0.140 0.000 1.037 285 I HN 0.355 nan 8.210 nan 0.000 0.401 286 H N 0.743 119.804 119.070 -0.014 0.000 2.357 286 H HA -0.289 4.267 4.556 0.000 0.000 0.296 286 H C 1.849 177.147 175.328 -0.050 0.000 1.108 286 H CA 2.520 58.553 56.048 -0.026 0.000 1.273 286 H CB -0.261 29.500 29.762 -0.003 0.000 1.367 286 H HN 0.420 nan 8.280 nan 0.000 0.498 287 D N -0.982 119.378 120.400 -0.067 0.000 2.097 287 D HA -0.130 4.510 4.640 0.000 0.000 0.195 287 D C 2.235 178.425 176.300 -0.184 0.000 0.989 287 D CA 1.615 55.541 54.000 -0.123 0.000 0.827 287 D CB -0.132 40.660 40.800 -0.014 0.000 0.966 287 D HN 0.291 nan 8.370 nan 0.000 0.456 288 V N -0.719 119.070 119.914 -0.209 0.000 2.515 288 V HA -0.117 4.003 4.120 0.000 0.000 0.250 288 V C 2.260 178.158 176.094 -0.327 0.000 1.058 288 V CA 1.976 64.094 62.300 -0.303 0.000 1.064 288 V CB -0.186 31.310 31.823 -0.545 0.000 0.675 288 V HN 0.342 nan 8.190 nan 0.000 0.461 289 T N -2.766 111.599 114.554 -0.315 0.000 2.964 289 T HA 0.377 4.727 4.350 0.000 0.000 0.250 289 T C 1.308 175.891 174.700 -0.197 0.000 0.982 289 T CA 1.135 63.078 62.100 -0.261 0.000 0.959 289 T CB 0.774 69.481 68.868 -0.268 0.000 1.141 289 T HN 0.656 nan 8.240 nan 0.000 0.494 290 G N 0.957 109.590 108.800 -0.278 0.000 2.234 290 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 290 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 290 G C 0.146 174.971 174.900 -0.125 0.000 0.997 290 G CA 0.121 45.050 45.100 -0.286 0.000 0.623 290 G HN 0.564 nan 8.290 nan 0.000 0.514 291 V N 3.204 123.110 119.914 -0.014 0.000 2.432 291 V HA 0.407 4.527 4.120 0.000 0.000 0.271 291 V C 1.191 177.437 176.094 0.253 0.000 1.046 291 V CA -0.511 61.852 62.300 0.104 0.000 0.945 291 V CB 1.290 33.144 31.823 0.051 0.000 0.992 291 V HN 0.335 nan 8.190 nan 0.000 0.471 292 I N 5.855 126.575 120.570 0.250 0.000 2.587 292 I HA 0.083 4.253 4.170 0.000 0.000 0.284 292 I C -0.143 176.025 176.117 0.085 0.000 1.134 292 I CA -0.119 61.252 61.300 0.119 0.000 1.410 292 I CB 0.506 38.515 38.000 0.015 0.000 1.392 292 I HN 0.389 nan 8.210 nan 0.000 0.545 293 I N 7.970 128.585 120.570 0.075 0.000 2.337 293 I HA 0.132 4.302 4.170 0.000 0.000 0.291 293 I C 1.024 177.167 176.117 0.043 0.000 1.046 293 I CA 0.234 61.578 61.300 0.074 0.000 1.324 293 I CB 0.816 38.882 38.000 0.110 0.000 1.409 293 I HN 0.530 nan 8.210 nan 0.000 0.494 294 I N 4.335 124.931 120.570 0.044 0.000 2.731 294 I HA 0.222 4.392 4.170 0.000 0.000 0.260 294 I C 1.139 177.262 176.117 0.011 0.000 1.138 294 I CA 0.343 61.660 61.300 0.028 0.000 1.461 294 I CB 0.138 38.170 38.000 0.052 0.000 1.128 294 I HN 0.680 nan 8.210 nan 0.000 0.438 295 G N -0.083 108.728 108.800 0.018 0.000 2.623 295 G HA2 0.541 4.502 3.960 0.000 0.000 0.290 295 G HA3 0.541 4.502 3.960 0.000 0.000 0.290 295 G C -1.751 173.156 174.900 0.011 0.000 1.437 295 G CA -0.340 44.754 45.100 -0.010 0.000 0.798 295 G HN -0.229 nan 8.290 nan 0.000 0.488 296 V N -0.179 119.714 119.914 -0.035 0.000 2.495 296 V HA 0.805 4.925 4.120 0.000 0.000 0.298 296 V C 0.692 176.808 176.094 0.037 0.000 1.031 296 V CA -0.321 62.001 62.300 0.037 0.000 0.871 296 V CB 1.651 33.499 31.823 0.042 0.000 0.988 296 V HN 1.181 nan 8.190 nan 0.000 0.432 297 G N 3.218 112.065 108.800 0.079 0.000 2.335 297 G HA2 0.659 4.619 3.960 0.000 0.000 0.314 297 G HA3 0.659 4.619 3.960 0.000 0.000 0.314 297 G C -0.537 174.422 174.900 0.098 0.000 1.129 297 G CA -0.554 44.587 45.100 0.069 0.000 0.912 297 G HN 0.680 nan 8.290 nan 0.000 0.443 298 R N 2.251 122.807 120.500 0.093 0.000 2.510 298 R HA 0.483 4.823 4.340 0.000 0.000 0.294 298 R C 0.451 176.792 176.300 0.068 0.000 1.056 298 R CA 0.007 56.166 56.100 0.099 0.000 0.918 298 R CB 1.064 31.452 30.300 0.146 0.000 1.187 298 R HN 1.250 nan 8.270 nan 0.000 0.437 299 G N 3.794 112.625 108.800 0.052 0.000 2.338 299 G HA2 -0.292 3.668 3.960 0.000 0.000 0.296 299 G HA3 -0.292 3.668 3.960 0.000 0.000 0.296 299 G C 0.009 174.928 174.900 0.032 0.000 1.040 299 G CA 0.705 45.827 45.100 0.037 0.000 1.004 299 G HN 1.010 nan 8.290 nan 0.000 0.509 300 D N -0.754 119.664 120.400 0.031 0.000 2.713 300 D HA -0.153 4.487 4.640 0.000 0.000 0.231 300 D C 0.549 176.864 176.300 0.025 0.000 1.173 300 D CA 1.925 55.940 54.000 0.025 0.000 0.628 300 D CB -0.025 40.786 40.800 0.018 0.000 1.033 300 D HN 0.720 nan 8.370 nan 0.000 0.419 301 E N -0.287 119.931 120.200 0.031 0.000 2.238 301 E HA 0.518 4.868 4.350 0.000 0.000 0.267 301 E C -0.903 175.713 176.600 0.028 0.000 0.887 301 E CA -1.088 55.329 56.400 0.028 0.000 0.769 301 E CB 2.013 31.734 29.700 0.034 0.000 1.187 301 E HN 0.120 nan 8.360 nan 0.000 0.416 302 L N 4.457 125.689 121.223 0.015 0.000 2.343 302 L HA 0.468 4.808 4.340 0.000 0.000 0.278 302 L C -1.209 175.650 176.870 -0.018 0.000 0.996 302 L CA -0.269 54.574 54.840 0.005 0.000 0.831 302 L CB 0.984 43.048 42.059 0.010 0.000 1.232 302 L HN 0.458 nan 8.230 nan 0.000 0.413 303 I N 6.449 126.986 120.570 -0.054 0.000 2.301 303 I HA 0.306 4.476 4.170 0.000 0.000 0.292 303 I C -0.150 175.900 176.117 -0.111 0.000 1.046 303 I CA -0.053 61.183 61.300 -0.107 0.000 1.282 303 I CB 0.729 38.601 38.000 -0.214 0.000 1.409 303 I HN 0.488 nan 8.210 nan 0.000 0.484 304 I N 6.185 126.712 120.570 -0.072 0.000 2.371 304 I HA 0.114 4.284 4.170 0.000 0.000 0.290 304 I C 0.073 176.149 176.117 -0.068 0.000 1.028 304 I CA -0.138 61.129 61.300 -0.055 0.000 1.345 304 I CB 0.601 38.583 38.000 -0.029 0.000 1.407 304 I HN 0.659 nan 8.210 nan 0.000 0.501 305 D N 6.190 126.551 120.400 -0.064 0.000 3.133 305 D HA -0.105 4.535 4.640 0.000 0.000 0.239 305 D C -2.335 173.912 176.300 -0.089 0.000 1.136 305 D CA -0.123 53.841 54.000 -0.060 0.000 0.898 305 D CB 0.032 40.804 40.800 -0.047 0.000 0.959 305 D HN 0.203 nan 8.370 nan 0.000 0.415 306 P HA 0.338 nan 4.420 nan 0.000 0.275 306 P C -2.356 174.881 177.300 -0.104 0.000 1.228 306 P CA -1.146 61.816 63.100 -0.230 0.000 0.786 306 P CB 0.231 31.617 31.700 -0.523 0.000 0.927 307 P HA 0.164 nan 4.420 nan 0.000 0.271 307 P C 0.900 178.215 177.300 0.025 0.000 1.233 307 P CA -0.134 62.966 63.100 0.000 0.000 0.789 307 P CB 1.010 32.724 31.700 0.023 0.000 0.951 308 R N 0.791 121.305 120.500 0.023 0.000 2.105 308 R HA -0.136 4.205 4.340 0.000 0.000 0.239 308 R C 1.671 177.988 176.300 0.027 0.000 1.135 308 R CA 2.012 58.130 56.100 0.030 0.000 0.967 308 R CB -0.463 29.853 30.300 0.026 0.000 0.861 308 R HN 0.651 nan 8.270 nan 0.000 0.442 309 D N -0.570 119.844 120.400 0.024 0.000 2.363 309 D HA -0.169 4.471 4.640 0.000 0.000 0.220 309 D C 0.143 176.433 176.300 -0.017 0.000 0.994 309 D CA 0.047 54.048 54.000 0.002 0.000 0.890 309 D CB -0.384 40.416 40.800 -0.001 0.000 0.906 309 D HN 0.206 nan 8.370 nan 0.000 0.530 310 Y N 2.969 123.187 120.300 -0.136 0.000 2.569 310 Y HA 0.127 4.677 4.550 0.000 0.000 0.332 310 Y C 0.269 175.961 175.900 -0.346 0.000 1.120 310 Y CA -0.384 57.590 58.100 -0.209 0.000 1.416 310 Y CB 0.456 38.783 38.460 -0.222 0.000 1.210 310 Y HN -0.077 nan 8.280 nan 0.000 0.528 311 S N 5.804 121.070 115.700 -0.724 0.000 2.501 311 S HA 0.571 5.041 4.470 0.000 0.000 0.301 311 S C -0.942 173.251 174.600 -0.678 0.000 1.096 311 S CA -0.912 56.937 58.200 -0.585 0.000 1.063 311 S CB 0.787 63.828 63.200 -0.266 0.000 1.042 311 S HN 0.511 nan 8.310 nan 0.000 0.494 312 F N 1.698 121.577 119.950 -0.118 0.000 2.443 312 F HA 0.447 4.974 4.527 0.000 0.000 0.353 312 F C 1.353 177.113 175.800 -0.067 0.000 1.101 312 F CA -0.471 57.507 58.000 -0.037 0.000 1.226 312 F CB 0.789 39.817 39.000 0.048 0.000 1.140 312 F HN 0.415 nan 8.300 nan 0.000 0.557 313 R N 1.497 122.076 120.500 0.132 0.000 2.732 313 R HA 0.716 5.056 4.340 0.000 0.000 0.278 313 R C -0.428 175.928 176.300 0.093 0.000 0.976 313 R CA -1.268 54.874 56.100 0.069 0.000 0.963 313 R CB 1.447 31.759 30.300 0.020 0.000 1.150 313 R HN 0.743 nan 8.270 nan 0.000 0.478 314 A N 0.650 123.502 122.820 0.053 0.000 2.555 314 A HA 0.372 4.692 4.320 0.000 0.000 0.233 314 A C 1.277 178.888 177.584 0.045 0.000 1.060 314 A CA 1.087 53.147 52.037 0.039 0.000 0.759 314 A CB -0.488 18.524 19.000 0.019 0.000 0.995 314 A HN 0.941 nan 8.150 nan 0.000 0.506 315 G N 1.371 110.197 108.800 0.042 0.000 2.284 315 G HA2 -0.206 3.754 3.960 0.000 0.000 0.230 315 G HA3 -0.206 3.754 3.960 0.000 0.000 0.230 315 G C 0.031 174.970 174.900 0.064 0.000 1.021 315 G CA 0.332 45.459 45.100 0.044 0.000 0.619 315 G HN 0.879 nan 8.290 nan 0.000 0.510 316 D N 0.744 121.203 120.400 0.099 0.000 2.472 316 D HA 0.417 5.057 4.640 0.000 0.000 0.237 316 D C 0.313 176.678 176.300 0.107 0.000 1.141 316 D CA 0.389 54.474 54.000 0.142 0.000 0.875 316 D CB 0.924 41.878 40.800 0.256 0.000 1.192 316 D HN 0.232 nan 8.370 nan 0.000 0.450 317 I N 2.553 123.184 120.570 0.100 0.000 2.339 317 I HA 0.223 4.393 4.170 0.000 0.000 0.290 317 I C 0.136 176.302 176.117 0.082 0.000 0.994 317 I CA -0.358 60.983 61.300 0.069 0.000 1.191 317 I CB 1.100 39.129 38.000 0.049 0.000 1.343 317 I HN 0.190 nan 8.210 nan 0.000 0.458 318 I N 6.786 127.393 120.570 0.062 0.000 2.395 318 I HA 0.191 4.361 4.170 0.000 0.000 0.289 318 I C -0.518 175.629 176.117 0.050 0.000 1.023 318 I CA -0.515 60.825 61.300 0.067 0.000 1.350 318 I CB 0.891 38.904 38.000 0.021 0.000 1.409 318 I HN 0.304 nan 8.210 nan 0.000 0.507 319 L N 6.220 127.476 121.223 0.056 0.000 2.294 319 L HA 0.643 4.983 4.340 0.000 0.000 0.283 319 L C 0.192 177.094 176.870 0.053 0.000 1.015 319 L CA 0.280 55.148 54.840 0.046 0.000 0.831 319 L CB 1.144 43.229 42.059 0.042 0.000 1.217 319 L HN 0.664 nan 8.230 nan 0.000 0.420 320 G N 4.397 113.227 108.800 0.050 0.000 2.714 320 G HA2 0.749 4.709 3.960 0.000 0.000 0.292 320 G HA3 0.749 4.709 3.960 0.000 0.000 0.292 320 G C -1.308 173.629 174.900 0.061 0.000 1.308 320 G CA -0.521 44.615 45.100 0.060 0.000 0.964 320 G HN 0.380 nan 8.290 nan 0.000 0.484 321 I N 0.079 120.696 120.570 0.078 0.000 2.498 321 I HA 0.724 4.894 4.170 0.000 0.000 0.290 321 I C 0.308 176.471 176.117 0.077 0.000 1.032 321 I CA -0.487 60.861 61.300 0.080 0.000 1.073 321 I CB 2.356 40.434 38.000 0.130 0.000 1.251 321 I HN 0.873 nan 8.210 nan 0.000 0.426 322 G N 4.411 113.243 108.800 0.053 0.000 2.368 322 G HA2 0.261 4.221 3.960 0.000 0.000 0.293 322 G HA3 0.261 4.221 3.960 0.000 0.000 0.293 322 G C -1.644 173.270 174.900 0.024 0.000 1.467 322 G CA -0.899 44.228 45.100 0.044 0.000 0.804 322 G HN 0.428 nan 8.290 nan 0.000 0.535 323 K N 0.696 121.106 120.400 0.017 0.000 2.286 323 K HA 0.198 4.518 4.320 0.000 0.000 0.256 323 K C -1.446 175.155 176.600 0.001 0.000 0.999 323 K CA -1.061 55.230 56.287 0.007 0.000 0.908 323 K CB 1.062 33.564 32.500 0.003 0.000 0.981 323 K HN 0.089 nan 8.250 nan 0.000 0.500 324 P HA -0.252 nan 4.420 nan 0.000 0.216 324 P C 0.943 178.240 177.300 -0.005 0.000 1.150 324 P CA 1.370 64.468 63.100 -0.003 0.000 0.843 324 P CB 0.128 31.826 31.700 -0.003 0.000 0.787 325 E N 0.610 120.805 120.200 -0.008 0.000 2.158 325 E HA -0.169 4.181 4.350 0.000 0.000 0.191 325 E C 1.547 178.137 176.600 -0.018 0.000 0.982 325 E CA 1.133 57.526 56.400 -0.012 0.000 0.823 325 E CB -0.761 28.931 29.700 -0.013 0.000 0.766 325 E HN 0.329 nan 8.360 nan 0.000 0.468 326 E N 1.100 121.288 120.200 -0.021 0.000 2.031 326 E HA -0.111 4.239 4.350 0.000 0.000 0.193 326 E C 2.426 179.014 176.600 -0.019 0.000 0.994 326 E CA 1.344 57.725 56.400 -0.031 0.000 0.800 326 E CB -0.285 29.398 29.700 -0.028 0.000 0.752 326 E HN 0.269 nan 8.360 nan 0.000 0.447 327 I N 1.265 121.832 120.570 -0.006 0.000 2.194 327 I HA -0.282 3.888 4.170 0.000 0.000 0.246 327 I C 2.551 178.670 176.117 0.003 0.000 1.093 327 I CA 1.156 62.457 61.300 0.002 0.000 1.355 327 I CB -0.170 37.833 38.000 0.004 0.000 1.046 327 I HN 0.060 nan 8.210 nan 0.000 0.413 328 E N 1.035 121.235 120.200 -0.000 0.000 2.110 328 E HA -0.221 4.129 4.350 0.000 0.000 0.193 328 E C 2.240 178.844 176.600 0.007 0.000 0.988 328 E CA 1.318 57.719 56.400 0.003 0.000 0.804 328 E CB -0.126 29.574 29.700 -0.001 0.000 0.745 328 E HN 0.214 nan 8.360 nan 0.000 0.458 329 R N -0.405 120.092 120.500 -0.005 0.000 2.148 329 R HA -0.004 4.336 4.340 0.000 0.000 0.227 329 R C 2.379 178.687 176.300 0.014 0.000 1.103 329 R CA 0.826 56.919 56.100 -0.011 0.000 0.983 329 R CB -0.199 30.070 30.300 -0.051 0.000 0.874 329 R HN 0.283 nan 8.270 nan 0.000 0.451 330 L N 0.615 121.848 121.223 0.016 0.000 2.044 330 L HA -0.166 4.174 4.340 0.000 0.000 0.205 330 L C 1.891 178.812 176.870 0.086 0.000 1.075 330 L CA 1.543 56.419 54.840 0.061 0.000 0.747 330 L CB -0.165 41.913 42.059 0.032 0.000 0.903 330 L HN 0.159 nan 8.230 nan 0.000 0.435 331 K N -0.137 120.289 120.400 0.043 0.000 2.032 331 K HA -0.188 4.132 4.320 0.000 0.000 0.209 331 K C 1.760 178.381 176.600 0.036 0.000 1.048 331 K CA 1.711 58.015 56.287 0.028 0.000 0.927 331 K CB -0.207 32.302 32.500 0.015 0.000 0.712 331 K HN 0.366 nan 8.250 nan 0.000 0.441 332 N N 0.176 118.907 118.700 0.052 0.000 2.223 332 N HA -0.181 4.559 4.740 0.000 0.000 0.185 332 N C 1.605 177.172 175.510 0.094 0.000 1.016 332 N CA 1.026 54.110 53.050 0.056 0.000 0.863 332 N CB -0.286 38.233 38.487 0.053 0.000 0.983 332 N HN 0.241 nan 8.380 nan 0.000 0.429 333 Y N 0.976 121.255 120.300 -0.035 0.000 2.373 333 Y HA 0.118 4.668 4.550 0.000 0.000 0.293 333 Y C 1.951 177.818 175.900 -0.054 0.000 1.129 333 Y CA 0.786 58.862 58.100 -0.041 0.000 1.226 333 Y CB -0.039 38.394 38.460 -0.046 0.000 1.000 333 Y HN -0.020 nan 8.280 nan 0.000 0.549 334 I N -1.012 119.511 120.570 -0.079 0.000 3.265 334 I HA -0.055 4.115 4.170 0.000 0.000 0.282 334 I C 1.424 177.469 176.117 -0.121 0.000 1.207 334 I CA 0.447 61.651 61.300 -0.160 0.000 1.449 334 I CB -0.250 37.692 38.000 -0.097 0.000 1.121 334 I HN 0.094 nan 8.210 nan 0.000 0.442 335 S N 1.482 117.141 115.700 -0.070 0.000 2.625 335 S HA 0.543 5.013 4.470 0.000 0.000 0.258 335 S C 0.772 175.344 174.600 -0.048 0.000 1.256 335 S CA -0.203 57.969 58.200 -0.046 0.000 0.983 335 S CB 0.689 63.876 63.200 -0.022 0.000 1.032 335 S HN 0.483 nan 8.310 nan 0.000 0.572 336 A N 0.000 122.802 122.820 -0.030 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 336 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486