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 1aox_1_B DATA FIRST_RESID 137 DATA SEQUENCE RSSCPSLIDV VVVCDESNSI YPWDAVKNFL EKFVQGLDIG PTKTQVGLIQ DATA SEQUENCE YANNPRVVFN LNTYKTKEEM IVATSQTSQY GGDLTNTFGA IQYARKYAYS DATA SEQUENCE AASGGRRSAT KVMVVVTDGE SHDGSMLKAV IDQCNHDNIL RFGIAVLGYL DATA SEQUENCE NRNALDTKNL IKEIKAIASI PTERYFFNVS DEAALLEKAG TLGEQIFSIE DATA SEQUENCE G 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 137 R HA 0.000 nan 4.340 nan 0.000 0.208 137 R C 0.000 176.306 176.300 0.010 0.000 0.893 137 R CA 0.000 56.105 56.100 0.009 0.000 0.921 137 R CB 0.000 30.307 30.300 0.011 0.000 0.687 138 S N 0.052 115.758 115.700 0.010 0.000 2.546 138 S HA 0.245 4.715 4.470 0.000 0.000 0.265 138 S C 0.063 174.671 174.600 0.013 0.000 1.190 138 S CA -0.204 58.002 58.200 0.011 0.000 1.014 138 S CB 0.854 64.060 63.200 0.010 0.000 1.087 138 S HN 0.483 nan 8.310 nan 0.000 0.525 139 S N -0.519 115.190 115.700 0.015 0.000 2.564 139 S HA 0.351 4.821 4.470 0.000 0.000 0.278 139 S C -0.856 173.756 174.600 0.020 0.000 1.333 139 S CA -0.545 57.666 58.200 0.019 0.000 1.048 139 S CB -0.841 62.372 63.200 0.022 0.000 0.900 139 S HN 0.664 nan 8.310 nan 0.000 0.505 140 C N 7.287 126.601 119.300 0.023 0.000 2.383 140 C HA 0.510 4.970 4.460 0.000 0.000 0.330 140 C C -2.408 172.598 174.990 0.028 0.000 1.168 140 C CA -1.474 57.558 59.018 0.023 0.000 1.374 140 C CB 0.921 28.673 27.740 0.021 0.000 2.014 140 C HN 0.712 nan 8.230 nan 0.000 0.439 141 P HA 0.167 nan 4.420 nan 0.000 0.271 141 P C 0.433 177.749 177.300 0.027 0.000 1.216 141 P CA 0.906 64.025 63.100 0.030 0.000 0.776 141 P CB 1.022 32.738 31.700 0.027 0.000 0.881 142 S N -0.892 114.827 115.700 0.033 0.000 3.084 142 S HA -0.203 4.267 4.470 0.000 0.000 0.277 142 S C 0.381 174.998 174.600 0.029 0.000 1.295 142 S CA 0.658 58.873 58.200 0.026 0.000 1.170 142 S CB -1.884 61.322 63.200 0.009 0.000 1.412 142 S HN 0.568 nan 8.310 nan 0.000 0.669 143 L N 2.348 123.592 121.223 0.035 0.000 2.399 143 L HA 0.566 4.906 4.340 0.000 0.000 0.257 143 L C -0.446 176.455 176.870 0.052 0.000 1.236 143 L CA 0.392 55.254 54.840 0.037 0.000 1.144 143 L CB -0.418 41.661 42.059 0.032 0.000 1.379 143 L HN 0.290 nan 8.230 nan 0.000 0.414 144 I N 1.558 122.164 120.570 0.061 0.000 2.582 144 I HA 0.342 4.512 4.170 0.000 0.000 0.292 144 I C -0.841 175.341 176.117 0.109 0.000 1.066 144 I CA -0.734 60.618 61.300 0.086 0.000 1.053 144 I CB 2.075 40.131 38.000 0.094 0.000 1.241 144 I HN 0.133 nan 8.210 nan 0.000 0.421 145 D N 5.455 125.946 120.400 0.153 0.000 2.412 145 D HA 0.336 4.976 4.640 0.000 0.000 0.224 145 D C -0.627 175.848 176.300 0.291 0.000 1.093 145 D CA -0.059 54.070 54.000 0.216 0.000 0.850 145 D CB 1.994 42.974 40.800 0.300 0.000 1.046 145 D HN 0.023 nan 8.370 nan 0.000 0.507 146 V N 2.946 122.992 119.914 0.219 0.000 2.370 146 V HA 0.328 4.448 4.120 0.000 0.000 0.279 146 V C 0.294 176.490 176.094 0.171 0.000 1.029 146 V CA -0.738 61.700 62.300 0.229 0.000 0.870 146 V CB 1.836 33.783 31.823 0.206 0.000 0.984 146 V HN 0.192 nan 8.190 nan 0.000 0.451 147 V N 5.892 125.894 119.914 0.147 0.000 2.409 147 V HA 0.391 4.511 4.120 0.000 0.000 0.291 147 V C -0.077 176.057 176.094 0.067 0.000 1.020 147 V CA -0.607 61.697 62.300 0.006 0.000 0.848 147 V CB 1.970 33.650 31.823 -0.238 0.000 0.990 147 V HN 0.620 nan 8.190 nan 0.000 0.430 148 V N 6.016 125.960 119.914 0.050 0.000 2.406 148 V HA 0.342 4.462 4.120 0.000 0.000 0.272 148 V C 0.019 176.142 176.094 0.048 0.000 1.043 148 V CA -0.422 61.913 62.300 0.058 0.000 0.915 148 V CB 1.676 33.541 31.823 0.070 0.000 0.988 148 V HN 0.609 nan 8.190 nan 0.000 0.466 149 V N 4.912 124.872 119.914 0.077 0.000 2.311 149 V HA 0.289 4.409 4.120 0.000 0.000 0.275 149 V C -0.053 176.175 176.094 0.224 0.000 1.022 149 V CA -0.371 61.993 62.300 0.107 0.000 0.830 149 V CB 1.212 33.041 31.823 0.010 0.000 1.012 149 V HN 0.983 nan 8.190 nan 0.000 0.452 150 C N 4.991 124.456 119.300 0.275 0.000 2.319 150 C HA 0.440 4.900 4.460 0.000 0.000 0.323 150 C C 0.120 175.207 174.990 0.161 0.000 1.277 150 C CA -0.780 58.388 59.018 0.250 0.000 1.517 150 C CB 0.568 28.431 27.740 0.205 0.000 2.206 150 C HN 0.918 nan 8.230 nan 0.000 0.486 151 D N 3.480 123.867 120.400 -0.021 0.000 2.434 151 D HA 0.035 4.675 4.640 0.000 0.000 0.252 151 D C 0.658 176.892 176.300 -0.110 0.000 1.185 151 D CA 0.588 54.324 54.000 -0.440 0.000 0.886 151 D CB 0.770 41.409 40.800 -0.269 0.000 1.148 151 D HN 0.834 nan 8.370 nan 0.000 0.483 152 E N 1.090 121.160 120.200 -0.216 0.000 2.789 152 E HA 0.138 4.488 4.350 0.000 0.000 0.208 152 E C 0.049 176.540 176.600 -0.182 0.000 0.988 152 E CA -0.719 55.590 56.400 -0.152 0.000 1.092 152 E CB -0.018 29.493 29.700 -0.315 0.000 1.066 152 E HN 0.270 nan 8.360 nan 0.000 0.465 153 S N 0.496 116.091 115.700 -0.175 0.000 2.576 153 S HA 0.043 4.513 4.470 0.000 0.000 0.272 153 S C 0.947 175.475 174.600 -0.120 0.000 1.352 153 S CA -0.431 57.679 58.200 -0.150 0.000 1.021 153 S CB 0.664 63.772 63.200 -0.154 0.000 0.887 153 S HN 0.166 nan 8.310 nan 0.000 0.542 154 N N 1.702 120.327 118.700 -0.124 0.000 2.334 154 N HA -0.130 4.610 4.740 0.000 0.000 0.187 154 N C 1.926 177.379 175.510 -0.094 0.000 1.016 154 N CA 1.477 54.467 53.050 -0.101 0.000 0.879 154 N CB -0.841 37.585 38.487 -0.103 0.000 0.965 154 N HN 0.866 nan 8.380 nan 0.000 0.438 155 S N 0.113 115.690 115.700 -0.206 0.000 2.423 155 S HA -0.008 4.462 4.470 0.000 0.000 0.231 155 S C 0.995 175.591 174.600 -0.005 0.000 1.014 155 S CA 0.131 58.147 58.200 -0.307 0.000 0.965 155 S CB -0.134 62.591 63.200 -0.792 0.000 0.785 155 S HN 0.075 nan 8.310 nan 0.000 0.495 156 I N 2.261 122.860 120.570 0.048 0.000 2.598 156 I HA 0.252 4.422 4.170 0.000 0.000 0.284 156 I C -0.431 175.839 176.117 0.255 0.000 1.140 156 I CA 0.304 61.697 61.300 0.155 0.000 1.420 156 I CB -0.497 37.625 38.000 0.203 0.000 1.387 156 I HN 0.365 nan 8.210 nan 0.000 0.553 157 Y N 8.785 129.148 120.300 0.104 0.000 2.390 157 Y HA 0.446 4.996 4.550 0.000 0.000 0.324 157 Y C -2.710 173.233 175.900 0.072 0.000 1.151 157 Y CA -1.507 56.653 58.100 0.100 0.000 1.053 157 Y CB 2.323 40.836 38.460 0.087 0.000 1.277 157 Y HN 0.398 nan 8.280 nan 0.000 0.432 158 P HA 0.065 nan 4.420 nan 0.000 0.287 158 P C 0.500 177.705 177.300 -0.158 0.000 1.270 158 P CA -0.415 62.296 63.100 -0.649 0.000 0.844 158 P CB 1.588 32.888 31.700 -0.666 0.000 1.068 159 W N 2.372 123.523 121.300 -0.249 0.000 2.342 159 W HA -0.190 4.470 4.660 0.000 0.000 0.297 159 W C 0.427 176.896 176.519 -0.083 0.000 1.213 159 W CA 1.757 59.032 57.345 -0.118 0.000 1.251 159 W CB -0.358 29.053 29.460 -0.083 0.000 1.136 159 W HN 0.402 nan 8.180 nan 0.000 0.526 160 D N 0.452 120.790 120.400 -0.104 0.000 2.228 160 D HA -0.187 4.453 4.640 0.000 0.000 0.203 160 D C 2.376 178.547 176.300 -0.215 0.000 0.988 160 D CA 1.924 55.827 54.000 -0.163 0.000 0.864 160 D CB -0.428 40.326 40.800 -0.077 0.000 0.928 160 D HN 0.131 nan 8.370 nan 0.000 0.469 161 A N 0.017 122.715 122.820 -0.203 0.000 1.930 161 A HA -0.112 4.208 4.320 0.000 0.000 0.217 161 A C 2.285 179.742 177.584 -0.211 0.000 1.175 161 A CA 0.942 52.882 52.037 -0.162 0.000 0.627 161 A CB -0.454 18.474 19.000 -0.119 0.000 0.815 161 A HN 0.167 nan 8.150 nan 0.000 0.443 162 V N -0.314 119.352 119.914 -0.412 0.000 2.488 162 V HA -0.178 3.942 4.120 0.000 0.000 0.246 162 V C 2.374 178.226 176.094 -0.402 0.000 1.046 162 V CA 2.029 64.042 62.300 -0.480 0.000 1.053 162 V CB -0.608 30.661 31.823 -0.924 0.000 0.679 162 V HN 0.508 nan 8.190 nan 0.000 0.458 163 K N 0.505 120.545 120.400 -0.600 0.000 2.009 163 K HA -0.194 4.126 4.320 0.000 0.000 0.210 163 K C 2.090 178.602 176.600 -0.147 0.000 1.049 163 K CA 1.843 57.925 56.287 -0.342 0.000 0.929 163 K CB -0.232 32.101 32.500 -0.278 0.000 0.714 163 K HN 0.427 nan 8.250 nan 0.000 0.440 164 N N 0.228 118.856 118.700 -0.120 0.000 2.309 164 N HA -0.164 4.576 4.740 0.000 0.000 0.182 164 N C 1.602 177.108 175.510 -0.007 0.000 1.018 164 N CA 0.891 53.908 53.050 -0.055 0.000 0.876 164 N CB -0.241 38.219 38.487 -0.046 0.000 0.972 164 N HN 0.171 nan 8.380 nan 0.000 0.434 165 F N 1.817 121.683 119.950 -0.140 0.000 2.146 165 F HA -0.007 4.521 4.527 0.001 0.000 0.298 165 F C 2.012 177.782 175.800 -0.050 0.000 1.096 165 F CA 0.895 58.829 58.000 -0.110 0.000 1.275 165 F CB -0.408 38.494 39.000 -0.163 0.000 1.008 165 F HN -0.111 nan 8.300 nan 0.000 0.480 166 L N 0.456 121.552 121.223 -0.212 0.000 2.017 166 L HA -0.191 4.149 4.340 0.000 0.000 0.208 166 L C 2.604 179.400 176.870 -0.125 0.000 1.073 166 L CA 1.611 56.325 54.840 -0.209 0.000 0.745 166 L CB -0.856 41.186 42.059 -0.028 0.000 0.894 166 L HN 0.197 nan 8.230 nan 0.000 0.432 167 E N 0.475 120.618 120.200 -0.096 0.000 2.023 167 E HA -0.313 4.037 4.350 0.000 0.000 0.196 167 E C 2.058 178.593 176.600 -0.108 0.000 1.003 167 E CA 1.523 57.871 56.400 -0.086 0.000 0.809 167 E CB -0.304 29.354 29.700 -0.071 0.000 0.755 167 E HN 0.260 nan 8.360 nan 0.000 0.449 168 K N 0.958 121.294 120.400 -0.107 0.000 2.152 168 K HA -0.175 4.146 4.320 0.000 0.000 0.206 168 K C 1.900 178.436 176.600 -0.107 0.000 1.048 168 K CA 0.932 57.162 56.287 -0.095 0.000 0.933 168 K CB -0.459 32.004 32.500 -0.062 0.000 0.721 168 K HN 0.092 nan 8.250 nan 0.000 0.447 169 F N 0.163 119.890 119.950 -0.372 0.000 2.113 169 F HA -0.097 4.430 4.527 0.001 0.000 0.297 169 F C 1.741 177.396 175.800 -0.242 0.000 1.103 169 F CA 1.233 58.993 58.000 -0.399 0.000 1.248 169 F CB -0.710 37.902 39.000 -0.647 0.000 0.999 169 F HN -0.130 nan 8.300 nan 0.000 0.475 170 V N 1.854 121.537 119.914 -0.385 0.000 2.343 170 V HA -0.314 3.806 4.120 0.000 0.000 0.247 170 V C 2.419 178.334 176.094 -0.297 0.000 1.051 170 V CA 2.164 64.217 62.300 -0.412 0.000 1.036 170 V CB -1.085 30.614 31.823 -0.205 0.000 0.654 170 V HN 0.605 nan 8.190 nan 0.000 0.451 171 Q N 0.508 120.186 119.800 -0.202 0.000 2.541 171 Q HA -0.012 4.328 4.340 0.000 0.000 0.215 171 Q C 1.581 177.494 176.000 -0.145 0.000 0.977 171 Q CA 1.291 57.004 55.803 -0.151 0.000 0.934 171 Q CB -0.289 28.384 28.738 -0.108 0.000 0.988 171 Q HN 0.555 nan 8.270 nan 0.000 0.521 172 G N 0.639 109.324 108.800 -0.192 0.000 3.159 172 G HA2 0.311 4.271 3.960 0.000 0.000 0.232 172 G HA3 0.311 4.271 3.960 0.000 0.000 0.232 172 G C 0.055 174.850 174.900 -0.175 0.000 1.116 172 G CA -0.354 44.654 45.100 -0.153 0.000 0.767 172 G HN 0.137 nan 8.290 nan 0.000 0.547 173 L N 1.083 122.167 121.223 -0.233 0.000 2.322 173 L HA 0.408 4.748 4.340 0.000 0.000 0.269 173 L C -0.946 175.842 176.870 -0.136 0.000 1.012 173 L CA -1.294 53.424 54.840 -0.203 0.000 0.815 173 L CB 2.122 43.998 42.059 -0.304 0.000 1.295 173 L HN 0.053 nan 8.230 nan 0.000 0.438 174 D N 2.175 122.520 120.400 -0.092 0.000 2.428 174 D HA 0.240 4.880 4.640 0.000 0.000 0.221 174 D C -0.299 175.966 176.300 -0.058 0.000 1.123 174 D CA -0.379 53.582 54.000 -0.066 0.000 0.869 174 D CB 0.732 41.506 40.800 -0.043 0.000 1.032 174 D HN 0.048 nan 8.370 nan 0.000 0.506 175 I N 1.793 122.323 120.570 -0.066 0.000 2.496 175 I HA 0.610 4.780 4.170 0.000 0.000 0.285 175 I C 1.145 177.246 176.117 -0.027 0.000 1.080 175 I CA 0.065 61.335 61.300 -0.049 0.000 1.404 175 I CB 0.434 38.397 38.000 -0.061 0.000 1.403 175 I HN 0.672 nan 8.210 nan 0.000 0.539 176 G N 7.606 116.399 108.800 -0.011 0.000 2.404 176 G HA2 0.312 4.273 3.960 0.000 0.000 0.298 176 G HA3 0.312 4.273 3.960 0.000 0.000 0.298 176 G C -2.602 172.302 174.900 0.006 0.000 1.577 176 G CA -0.491 44.606 45.100 -0.004 0.000 0.847 176 G HN 0.300 nan 8.290 nan 0.000 0.598 177 P HA -0.039 nan 4.420 nan 0.000 0.228 177 P C 1.323 178.632 177.300 0.015 0.000 1.151 177 P CA 1.777 64.885 63.100 0.014 0.000 0.770 177 P CB 0.161 31.867 31.700 0.010 0.000 0.786 178 T N -5.798 108.762 114.554 0.011 0.000 3.054 178 T HA 0.258 4.608 4.350 0.000 0.000 0.255 178 T C 1.039 175.746 174.700 0.012 0.000 1.035 178 T CA -0.161 61.946 62.100 0.012 0.000 0.941 178 T CB 0.458 69.331 68.868 0.008 0.000 1.026 178 T HN -0.079 nan 8.240 nan 0.000 0.533 179 K N 1.456 121.863 120.400 0.011 0.000 3.064 179 K HA 0.458 4.779 4.320 0.000 0.000 0.289 179 K C -0.106 176.503 176.600 0.014 0.000 0.975 179 K CA -0.314 55.978 56.287 0.008 0.000 1.380 179 K CB -0.343 32.155 32.500 -0.004 0.000 3.395 179 K HN 0.022 nan 8.250 nan 0.000 1.073 180 T N 2.911 117.467 114.554 0.002 0.000 2.806 180 T HA 0.332 4.682 4.350 0.000 0.000 0.290 180 T C -0.168 174.543 174.700 0.017 0.000 0.966 180 T CA -0.278 61.827 62.100 0.009 0.000 1.060 180 T CB 0.975 69.828 68.868 -0.024 0.000 0.927 180 T HN 0.099 nan 8.240 nan 0.000 0.485 181 Q N 1.608 121.438 119.800 0.050 0.000 2.306 181 Q HA 0.690 5.030 4.340 0.000 0.000 0.265 181 Q C -1.132 174.929 176.000 0.102 0.000 1.022 181 Q CA -0.899 54.947 55.803 0.071 0.000 0.853 181 Q CB 2.313 31.098 28.738 0.079 0.000 1.327 181 Q HN 0.389 nan 8.270 nan 0.000 0.449 182 V N 0.861 120.863 119.914 0.147 0.000 2.638 182 V HA 0.705 4.825 4.120 0.000 0.000 0.306 182 V C -0.078 176.223 176.094 0.347 0.000 1.052 182 V CA -0.741 61.688 62.300 0.215 0.000 0.885 182 V CB 1.924 33.879 31.823 0.220 0.000 0.999 182 V HN 0.874 nan 8.190 nan 0.000 0.424 183 G N 2.891 111.803 108.800 0.186 0.000 2.453 183 G HA2 0.721 4.681 3.960 0.000 0.000 0.323 183 G HA3 0.721 4.681 3.960 0.000 0.000 0.323 183 G C -1.824 172.949 174.900 -0.212 0.000 1.198 183 G CA -0.629 44.504 45.100 0.056 0.000 0.959 183 G HN 0.586 nan 8.290 nan 0.000 0.482 184 L N 1.457 122.317 121.223 -0.604 0.000 2.406 184 L HA 0.721 5.061 4.340 0.000 0.000 0.272 184 L C -1.065 175.617 176.870 -0.313 0.000 0.980 184 L CA -0.785 53.719 54.840 -0.559 0.000 0.831 184 L CB 1.497 42.957 42.059 -0.998 0.000 1.253 184 L HN 0.440 nan 8.230 nan 0.000 0.406 185 I N 4.401 124.899 120.570 -0.120 0.000 2.436 185 I HA 0.429 4.600 4.170 0.000 0.000 0.289 185 I C -0.439 175.709 176.117 0.051 0.000 1.010 185 I CA -0.452 60.826 61.300 -0.036 0.000 1.098 185 I CB 2.006 40.019 38.000 0.021 0.000 1.266 185 I HN 0.611 nan 8.210 nan 0.000 0.434 186 Q N 5.159 124.987 119.800 0.047 0.000 2.257 186 Q HA 0.625 4.965 4.340 0.000 0.000 0.262 186 Q C -1.570 174.510 176.000 0.133 0.000 0.997 186 Q CA -0.697 55.170 55.803 0.106 0.000 0.873 186 Q CB 2.682 31.453 28.738 0.055 0.000 1.312 186 Q HN 0.554 nan 8.270 nan 0.000 0.450 187 Y N -1.311 118.977 120.300 -0.019 0.000 2.656 187 Y HA 0.819 5.369 4.550 0.000 0.000 0.334 187 Y C -1.198 174.697 175.900 -0.007 0.000 1.179 187 Y CA -0.415 57.663 58.100 -0.036 0.000 1.050 187 Y CB 0.513 38.951 38.460 -0.036 0.000 1.308 187 Y HN 0.617 nan 8.280 nan 0.000 0.456 188 A N 1.411 124.185 122.820 -0.078 0.000 1.845 188 A HA 0.213 4.533 4.320 0.000 0.000 0.142 188 A C 0.365 178.007 177.584 0.095 0.000 1.557 188 A CA 0.301 52.270 52.037 -0.114 0.000 2.797 188 A CB -0.614 18.318 19.000 -0.114 0.000 2.940 188 A HN 0.674 nan 8.150 nan 0.000 1.274 189 N N 1.309 120.042 118.700 0.056 0.000 2.188 189 N HA 0.044 4.784 4.740 0.000 0.000 0.184 189 N C 0.036 175.589 175.510 0.071 0.000 1.018 189 N CA 1.362 54.449 53.050 0.061 0.000 0.858 189 N CB 0.026 38.532 38.487 0.031 0.000 0.989 189 N HN 0.479 nan 8.380 nan 0.000 0.426 190 N N -1.023 117.708 118.700 0.051 0.000 2.357 190 N HA 0.374 5.114 4.740 0.000 0.000 0.284 190 N C -2.913 172.597 175.510 0.000 0.000 1.236 190 N CA -1.181 51.873 53.050 0.006 0.000 0.774 190 N CB 2.314 40.763 38.487 -0.063 0.000 1.534 190 N HN -0.168 nan 8.380 nan 0.000 0.478 191 P HA 0.355 nan 4.420 nan 0.000 0.277 191 P C -0.896 176.251 177.300 -0.256 0.000 1.240 191 P CA -0.265 62.763 63.100 -0.120 0.000 0.798 191 P CB 1.094 32.634 31.700 -0.266 0.000 0.979 192 R N 1.566 121.937 120.500 -0.215 0.000 2.510 192 R HA 0.395 4.735 4.340 0.000 0.000 0.294 192 R C -1.577 174.609 176.300 -0.191 0.000 1.056 192 R CA -0.684 55.264 56.100 -0.254 0.000 0.918 192 R CB 1.173 31.319 30.300 -0.257 0.000 1.187 192 R HN 0.177 nan 8.270 nan 0.000 0.437 193 V N 5.789 125.586 119.914 -0.196 0.000 2.470 193 V HA 0.034 4.154 4.120 0.000 0.000 0.276 193 V C 1.163 177.215 176.094 -0.070 0.000 1.040 193 V CA -0.018 62.223 62.300 -0.100 0.000 1.008 193 V CB 1.227 33.025 31.823 -0.043 0.000 0.990 193 V HN 0.705 nan 8.190 nan 0.000 0.477 194 V N 5.215 125.081 119.914 -0.081 0.000 2.436 194 V HA 0.195 4.315 4.120 0.000 0.000 0.240 194 V C 0.322 176.495 176.094 0.132 0.000 1.040 194 V CA 1.149 63.441 62.300 -0.013 0.000 1.052 194 V CB -0.250 31.540 31.823 -0.056 0.000 0.707 194 V HN 0.847 nan 8.190 nan 0.000 0.469 195 F N -1.480 118.518 119.950 0.079 0.000 2.641 195 F HA 0.626 5.153 4.527 0.000 0.000 0.308 195 F C -1.045 174.774 175.800 0.030 0.000 1.105 195 F CA -1.573 56.463 58.000 0.061 0.000 0.964 195 F CB 0.634 39.743 39.000 0.182 0.000 1.294 195 F HN -0.196 nan 8.300 nan 0.000 0.442 196 N N 1.857 120.710 118.700 0.255 0.000 2.476 196 N HA 0.420 5.160 4.740 0.000 0.000 0.276 196 N C 1.021 176.645 175.510 0.191 0.000 1.204 196 N CA -0.636 52.501 53.050 0.144 0.000 0.974 196 N CB 1.851 40.373 38.487 0.058 0.000 1.204 196 N HN 0.812 nan 8.380 nan 0.000 0.543 197 L N 0.715 122.003 121.223 0.108 0.000 2.129 197 L HA -0.181 4.159 4.340 0.000 0.000 0.212 197 L C 1.725 178.639 176.870 0.073 0.000 1.087 197 L CA 1.362 56.265 54.840 0.106 0.000 0.757 197 L CB -0.384 41.715 42.059 0.066 0.000 0.896 197 L HN 0.549 nan 8.230 nan 0.000 0.434 198 N N -1.561 117.159 118.700 0.033 0.000 2.446 198 N HA -0.091 4.649 4.740 0.000 0.000 0.179 198 N C 1.532 176.991 175.510 -0.085 0.000 1.054 198 N CA 0.718 53.761 53.050 -0.012 0.000 0.905 198 N CB 0.285 38.763 38.487 -0.014 0.000 0.973 198 N HN 0.262 nan 8.380 nan 0.000 0.448 199 T N -0.055 114.410 114.554 -0.149 0.000 2.674 199 T HA -0.133 4.217 4.350 0.000 0.000 0.265 199 T C -0.104 174.200 174.700 -0.660 0.000 1.039 199 T CA 1.439 63.266 62.100 -0.455 0.000 1.150 199 T CB -0.160 68.337 68.868 -0.618 0.000 0.864 199 T HN 0.140 nan 8.240 nan 0.000 0.427 200 Y N -0.040 120.184 120.300 -0.127 0.000 2.376 200 Y HA 0.596 5.146 4.550 -0.000 0.000 0.340 200 Y C 0.871 176.711 175.900 -0.100 0.000 0.965 200 Y CA -1.271 56.737 58.100 -0.153 0.000 1.078 200 Y CB 1.302 39.595 38.460 -0.279 0.000 1.193 200 Y HN -0.111 nan 8.280 nan 0.000 0.452 201 K N 0.700 121.139 120.400 0.066 0.000 2.379 201 K HA 0.245 4.565 4.320 0.000 0.000 0.194 201 K C 0.427 177.034 176.600 0.013 0.000 1.031 201 K CA 0.948 57.251 56.287 0.025 0.000 1.037 201 K CB 0.245 32.751 32.500 0.009 0.000 0.824 201 K HN 0.625 nan 8.250 nan 0.000 0.516 202 T N 0.128 114.689 114.554 0.013 0.000 2.885 202 T HA 0.238 4.588 4.350 0.000 0.000 0.285 202 T C 0.747 175.408 174.700 -0.064 0.000 1.019 202 T CA -0.651 61.434 62.100 -0.025 0.000 1.010 202 T CB 1.862 70.716 68.868 -0.024 0.000 1.022 202 T HN 0.288 nan 8.240 nan 0.000 0.466 203 K N 1.629 121.984 120.400 -0.075 0.000 2.148 203 K HA -0.120 4.200 4.320 0.000 0.000 0.204 203 K C 1.246 177.770 176.600 -0.127 0.000 1.050 203 K CA 1.654 57.878 56.287 -0.105 0.000 0.942 203 K CB 0.143 32.585 32.500 -0.095 0.000 0.724 203 K HN 0.454 nan 8.250 nan 0.000 0.446 204 E N 0.538 120.675 120.200 -0.106 0.000 2.106 204 E HA -0.152 4.198 4.350 0.000 0.000 0.192 204 E C 2.231 178.738 176.600 -0.156 0.000 0.984 204 E CA 1.808 58.142 56.400 -0.111 0.000 0.806 204 E CB -0.240 29.413 29.700 -0.078 0.000 0.750 204 E HN 0.542 nan 8.360 nan 0.000 0.458 205 E N 0.844 120.941 120.200 -0.172 0.000 2.072 205 E HA -0.118 4.232 4.350 0.000 0.000 0.191 205 E C 1.851 178.107 176.600 -0.574 0.000 0.985 205 E CA 1.474 57.714 56.400 -0.266 0.000 0.801 205 E CB -0.660 28.968 29.700 -0.119 0.000 0.750 205 E HN 0.296 nan 8.360 nan 0.000 0.452 206 M N -0.176 119.098 119.600 -0.543 0.000 2.117 206 M HA -0.093 4.387 4.480 0.000 0.000 0.262 206 M C 2.141 178.183 176.300 -0.430 0.000 1.065 206 M CA 1.493 56.388 55.300 -0.674 0.000 1.114 206 M CB -0.139 32.241 32.600 -0.367 0.000 1.361 206 M HN 0.319 nan 8.290 nan 0.000 0.408 207 I N -0.413 119.996 120.570 -0.269 0.000 2.286 207 I HA -0.227 3.943 4.170 0.000 0.000 0.248 207 I C 2.291 178.309 176.117 -0.165 0.000 1.115 207 I CA 1.153 62.350 61.300 -0.172 0.000 1.392 207 I CB -1.218 36.703 38.000 -0.132 0.000 1.065 207 I HN 0.192 nan 8.210 nan 0.000 0.418 208 V N 1.196 120.982 119.914 -0.214 0.000 2.453 208 V HA -0.188 3.933 4.120 0.000 0.000 0.247 208 V C 2.786 178.777 176.094 -0.171 0.000 1.048 208 V CA 1.603 63.802 62.300 -0.167 0.000 1.049 208 V CB -0.801 30.926 31.823 -0.160 0.000 0.672 208 V HN 0.434 nan 8.190 nan 0.000 0.457 209 A N -0.683 121.937 122.820 -0.334 0.000 1.877 209 A HA -0.232 4.089 4.320 0.000 0.000 0.216 209 A C 2.402 179.997 177.584 0.019 0.000 1.186 209 A CA 2.493 54.380 52.037 -0.251 0.000 0.620 209 A CB -1.018 17.541 19.000 -0.735 0.000 0.822 209 A HN 0.447 nan 8.150 nan 0.000 0.443 210 T N -0.182 114.378 114.554 0.009 0.000 2.803 210 T HA -0.093 4.257 4.350 0.000 0.000 0.269 210 T C 2.185 176.931 174.700 0.077 0.000 1.052 210 T CA 1.699 63.870 62.100 0.118 0.000 1.136 210 T CB -0.243 68.661 68.868 0.059 0.000 0.864 210 T HN 0.465 nan 8.240 nan 0.000 0.467 211 S N 1.060 116.772 115.700 0.020 0.000 2.428 211 S HA -0.023 4.448 4.470 0.000 0.000 0.230 211 S C 1.883 176.523 174.600 0.067 0.000 1.014 211 S CA 0.778 58.991 58.200 0.022 0.000 0.957 211 S CB -0.115 63.078 63.200 -0.012 0.000 0.784 211 S HN 0.601 nan 8.310 nan 0.000 0.499 212 Q N 0.367 120.216 119.800 0.082 0.000 2.319 212 Q HA 0.160 4.500 4.340 0.000 0.000 0.202 212 Q C 0.425 176.522 176.000 0.163 0.000 0.896 212 Q CA -0.010 55.855 55.803 0.104 0.000 0.942 212 Q CB 0.206 28.990 28.738 0.075 0.000 1.083 212 Q HN 0.189 nan 8.270 nan 0.000 0.510 213 T N 1.368 116.060 114.554 0.230 0.000 2.930 213 T HA 0.162 4.512 4.350 0.000 0.000 0.306 213 T C 0.004 174.938 174.700 0.389 0.000 1.045 213 T CA -0.088 62.200 62.100 0.314 0.000 1.134 213 T CB 0.534 69.635 68.868 0.388 0.000 0.961 213 T HN 0.306 nan 8.240 nan 0.000 0.545 214 S N 3.827 119.620 115.700 0.154 0.000 2.599 214 S HA 0.456 4.926 4.470 0.000 0.000 0.294 214 S C -0.628 173.564 174.600 -0.680 0.000 1.094 214 S CA -1.019 57.089 58.200 -0.155 0.000 0.931 214 S CB 1.648 64.804 63.200 -0.075 0.000 1.093 214 S HN 0.803 nan 8.310 nan 0.000 0.488 215 Q N 0.933 120.030 119.800 -1.171 0.000 2.323 215 Q HA 0.211 4.551 4.340 0.000 0.000 0.257 215 Q C -0.423 175.279 176.000 -0.497 0.000 1.022 215 Q CA -0.451 54.636 55.803 -1.194 0.000 0.919 215 Q CB 0.352 28.431 28.738 -1.097 0.000 1.220 215 Q HN 0.876 nan 8.270 nan 0.000 0.427 216 Y N 4.534 124.561 120.300 -0.455 0.000 2.457 216 Y HA 0.132 4.682 4.550 0.000 0.000 0.292 216 Y C 0.917 176.685 175.900 -0.220 0.000 1.125 216 Y CA 1.472 59.410 58.100 -0.270 0.000 1.254 216 Y CB 0.315 38.650 38.460 -0.207 0.000 1.012 216 Y HN 0.953 nan 8.280 nan 0.000 0.555 217 G N -0.523 108.156 108.800 -0.200 0.000 2.698 217 G HA2 0.314 4.274 3.960 0.000 0.000 0.225 217 G HA3 0.314 4.274 3.960 0.000 0.000 0.225 217 G C -0.207 174.637 174.900 -0.093 0.000 1.345 217 G CA -0.449 44.540 45.100 -0.185 0.000 0.871 217 G HN 1.227 nan 8.290 nan 0.000 0.540 218 G N -1.232 107.510 108.800 -0.097 0.000 2.318 218 G HA2 0.576 4.536 3.960 0.000 0.000 0.302 218 G HA3 0.576 4.536 3.960 0.000 0.000 0.302 218 G C 0.013 174.870 174.900 -0.072 0.000 1.633 218 G CA 0.636 45.702 45.100 -0.057 0.000 0.965 218 G HN 1.730 nan 8.290 nan 0.000 0.698 219 D N -0.213 120.150 120.400 -0.062 0.000 2.392 219 D HA 0.090 4.730 4.640 0.000 0.000 0.206 219 D C 0.865 177.125 176.300 -0.068 0.000 1.046 219 D CA 0.228 54.186 54.000 -0.070 0.000 0.865 219 D CB 0.593 41.350 40.800 -0.072 0.000 0.969 219 D HN 0.389 nan 8.370 nan 0.000 0.509 220 L N 0.600 121.782 121.223 -0.068 0.000 2.344 220 L HA 0.386 4.727 4.340 0.000 0.000 0.272 220 L C -0.193 176.778 176.870 0.169 0.000 1.035 220 L CA -0.512 54.284 54.840 -0.073 0.000 0.807 220 L CB 2.104 44.074 42.059 -0.148 0.000 1.237 220 L HN -0.252 nan 8.230 nan 0.000 0.442 221 T N 0.838 115.687 114.554 0.492 0.000 3.253 221 T HA 0.229 4.579 4.350 0.000 0.000 0.391 221 T C -0.043 174.876 174.700 0.365 0.000 1.527 221 T CA -0.483 61.809 62.100 0.320 0.000 1.268 221 T CB -0.292 68.685 68.868 0.182 0.000 1.126 221 T HN 0.336 nan 8.240 nan 0.000 0.620 222 N N 2.150 121.064 118.700 0.356 0.000 3.298 222 N HA 0.095 4.835 4.740 0.000 0.000 0.292 222 N C 1.348 176.929 175.510 0.120 0.000 1.271 222 N CA -0.063 53.142 53.050 0.258 0.000 1.184 222 N CB 0.745 39.349 38.487 0.195 0.000 1.452 222 N HN 0.416 nan 8.380 nan 0.000 0.534 223 T N -0.201 114.375 114.554 0.038 0.000 2.665 223 T HA -0.124 4.226 4.350 0.000 0.000 0.268 223 T C 1.404 175.722 174.700 -0.637 0.000 1.035 223 T CA 1.365 63.191 62.100 -0.455 0.000 1.151 223 T CB -0.202 68.395 68.868 -0.453 0.000 0.862 223 T HN 0.350 nan 8.240 nan 0.000 0.438 224 F N 1.231 121.147 119.950 -0.056 0.000 2.325 224 F HA 0.171 4.698 4.527 0.000 0.000 0.299 224 F C 2.585 178.368 175.800 -0.029 0.000 1.090 224 F CA 0.538 58.514 58.000 -0.040 0.000 1.392 224 F CB -0.890 38.105 39.000 -0.007 0.000 1.053 224 F HN 0.221 nan 8.300 nan 0.000 0.521 225 G N -0.451 108.394 108.800 0.076 0.000 2.403 225 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 225 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 225 G C 1.896 176.815 174.900 0.031 0.000 1.154 225 G CA 0.696 45.845 45.100 0.081 0.000 0.784 225 G HN 0.408 nan 8.290 nan 0.000 0.538 226 A N 0.860 123.597 122.820 -0.138 0.000 1.898 226 A HA 0.104 4.424 4.320 0.000 0.000 0.216 226 A C 2.362 179.883 177.584 -0.105 0.000 1.181 226 A CA 1.086 52.999 52.037 -0.206 0.000 0.620 226 A CB -0.350 18.214 19.000 -0.726 0.000 0.819 226 A HN 0.343 nan 8.150 nan 0.000 0.442 227 I N -0.854 119.608 120.570 -0.181 0.000 2.286 227 I HA -0.280 3.890 4.170 0.000 0.000 0.248 227 I C 2.777 178.919 176.117 0.042 0.000 1.115 227 I CA 1.645 62.901 61.300 -0.074 0.000 1.392 227 I CB -0.242 37.692 38.000 -0.109 0.000 1.065 227 I HN 0.486 nan 8.210 nan 0.000 0.418 228 Q N -0.350 119.494 119.800 0.074 0.000 2.245 228 Q HA -0.219 4.121 4.340 0.000 0.000 0.201 228 Q C 2.154 178.219 176.000 0.107 0.000 0.955 228 Q CA 1.101 56.957 55.803 0.089 0.000 0.870 228 Q CB -0.004 28.791 28.738 0.094 0.000 0.945 228 Q HN 0.511 nan 8.270 nan 0.000 0.461 229 Y N 0.358 120.708 120.300 0.084 0.000 2.145 229 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 229 Y C 2.021 178.032 175.900 0.186 0.000 1.145 229 Y CA 1.629 59.838 58.100 0.181 0.000 1.148 229 Y CB -0.465 38.050 38.460 0.091 0.000 0.981 229 Y HN 0.159 nan 8.280 nan 0.000 0.507 230 A N 1.366 124.267 122.820 0.135 0.000 1.873 230 A HA -0.286 4.034 4.320 0.000 0.000 0.218 230 A C 2.283 179.895 177.584 0.047 0.000 1.193 230 A CA 2.546 54.613 52.037 0.050 0.000 0.629 230 A CB -0.877 18.165 19.000 0.070 0.000 0.826 230 A HN 0.684 nan 8.150 nan 0.000 0.447 231 R N -0.994 119.572 120.500 0.109 0.000 2.115 231 R HA 0.061 4.401 4.340 0.000 0.000 0.226 231 R C 2.027 178.338 176.300 0.018 0.000 1.100 231 R CA 1.794 57.988 56.100 0.158 0.000 0.980 231 R CB -0.554 29.801 30.300 0.092 0.000 0.875 231 R HN 0.363 nan 8.270 nan 0.000 0.445 232 K N 0.425 120.738 120.400 -0.146 0.000 2.243 232 K HA 0.016 4.336 4.320 0.000 0.000 0.201 232 K C 1.293 177.543 176.600 -0.582 0.000 1.051 232 K CA 1.172 57.221 56.287 -0.396 0.000 0.970 232 K CB -0.536 31.622 32.500 -0.570 0.000 0.755 232 K HN 0.495 nan 8.250 nan 0.000 0.465 233 Y N -1.666 118.454 120.300 -0.299 0.000 2.652 233 Y HA 0.405 4.955 4.550 0.000 0.000 0.275 233 Y C 2.689 178.458 175.900 -0.218 0.000 1.133 233 Y CA -0.189 57.720 58.100 -0.318 0.000 1.246 233 Y CB 0.352 38.444 38.460 -0.613 0.000 1.334 233 Y HN 0.139 nan 8.280 nan 0.000 0.493 234 A N -0.441 122.321 122.820 -0.098 0.000 2.070 234 A HA -0.144 4.176 4.320 0.000 0.000 0.220 234 A C 0.958 178.376 177.584 -0.277 0.000 1.159 234 A CA 1.508 53.427 52.037 -0.198 0.000 0.656 234 A CB -0.929 17.881 19.000 -0.317 0.000 0.800 234 A HN 0.581 nan 8.150 nan 0.000 0.453 235 Y N 0.528 120.836 120.300 0.013 0.000 2.458 235 Y HA 0.167 4.717 4.550 -0.000 0.000 0.256 235 Y C 1.472 177.377 175.900 0.008 0.000 1.159 235 Y CA -0.120 57.989 58.100 0.015 0.000 1.261 235 Y CB -0.143 38.321 38.460 0.006 0.000 1.119 235 Y HN 0.315 nan 8.280 nan 0.000 0.524 236 S N 0.063 115.832 115.700 0.116 0.000 2.589 236 S HA 0.319 4.789 4.470 0.000 0.000 0.265 236 S C 1.680 176.321 174.600 0.068 0.000 1.342 236 S CA -0.166 58.079 58.200 0.075 0.000 1.005 236 S CB 1.491 64.723 63.200 0.054 0.000 0.909 236 S HN 0.323 nan 8.310 nan 0.000 0.555 237 A N 1.950 124.801 122.820 0.051 0.000 1.908 237 A HA 0.106 4.426 4.320 0.000 0.000 0.218 237 A C 2.417 180.023 177.584 0.037 0.000 1.181 237 A CA 1.827 53.890 52.037 0.042 0.000 0.627 237 A CB -1.709 17.310 19.000 0.031 0.000 0.818 237 A HN 1.423 nan 8.150 nan 0.000 0.445 238 A N -0.903 121.940 122.820 0.039 0.000 2.024 238 A HA -0.056 4.264 4.320 0.000 0.000 0.220 238 A C 2.271 179.875 177.584 0.033 0.000 1.164 238 A CA 1.985 54.043 52.037 0.034 0.000 0.643 238 A CB -0.568 18.457 19.000 0.042 0.000 0.806 238 A HN 0.431 nan 8.150 nan 0.000 0.451 239 S N -2.264 113.460 115.700 0.040 0.000 2.558 239 S HA 0.366 4.836 4.470 0.000 0.000 0.217 239 S C 1.292 175.911 174.600 0.031 0.000 0.975 239 S CA 0.839 59.059 58.200 0.033 0.000 0.912 239 S CB 0.297 63.513 63.200 0.028 0.000 0.776 239 S HN 1.572 nan 8.310 nan 0.000 0.526 240 G N 1.028 109.850 108.800 0.038 0.000 2.154 240 G HA2 -0.112 3.848 3.960 0.000 0.000 0.186 240 G HA3 -0.112 3.848 3.960 0.000 0.000 0.186 240 G C 0.240 175.178 174.900 0.063 0.000 1.000 240 G CA -0.477 44.647 45.100 0.041 0.000 0.664 240 G HN 0.723 nan 8.290 nan 0.000 0.513 241 G N 0.128 108.976 108.800 0.080 0.000 2.365 241 G HA2 0.491 4.451 3.960 0.000 0.000 0.249 241 G HA3 0.491 4.451 3.960 0.000 0.000 0.249 241 G C 0.143 175.095 174.900 0.085 0.000 1.288 241 G CA -0.268 44.904 45.100 0.119 0.000 0.887 241 G HN 0.503 nan 8.290 nan 0.000 0.524 242 R N 1.736 122.288 120.500 0.086 0.000 2.295 242 R HA 0.475 4.815 4.340 0.000 0.000 0.324 242 R C 1.517 177.845 176.300 0.047 0.000 0.968 242 R CA -0.507 55.628 56.100 0.057 0.000 0.837 242 R CB 1.185 31.516 30.300 0.052 0.000 1.133 242 R HN 0.565 nan 8.270 nan 0.000 0.450 243 R N 1.230 121.749 120.500 0.032 0.000 2.241 243 R HA -0.096 4.244 4.340 0.000 0.000 0.224 243 R C 1.418 177.726 176.300 0.014 0.000 1.101 243 R CA 2.135 58.246 56.100 0.018 0.000 0.995 243 R CB -0.795 29.512 30.300 0.012 0.000 0.870 243 R HN 0.594 nan 8.270 nan 0.000 0.463 244 S N -0.368 115.344 115.700 0.020 0.000 2.528 244 S HA 0.423 4.893 4.470 0.000 0.000 0.219 244 S C 1.048 175.662 174.600 0.023 0.000 0.985 244 S CA 0.132 58.342 58.200 0.018 0.000 0.914 244 S CB 0.319 63.530 63.200 0.018 0.000 0.776 244 S HN 0.863 nan 8.310 nan 0.000 0.526 245 A N 1.701 124.540 122.820 0.031 0.000 2.340 245 A HA 0.554 4.874 4.320 0.000 0.000 0.268 245 A C 0.307 177.909 177.584 0.029 0.000 1.100 245 A CA -0.228 51.833 52.037 0.041 0.000 0.803 245 A CB 0.192 19.230 19.000 0.064 0.000 1.043 245 A HN 0.165 nan 8.150 nan 0.000 0.488 246 T N 2.610 117.187 114.554 0.039 0.000 2.832 246 T HA 0.250 4.600 4.350 0.000 0.000 0.296 246 T C 0.072 174.791 174.700 0.031 0.000 0.968 246 T CA 0.054 62.170 62.100 0.027 0.000 1.107 246 T CB 0.147 69.047 68.868 0.053 0.000 0.916 246 T HN 0.530 nan 8.240 nan 0.000 0.517 247 K N 2.757 123.126 120.400 -0.051 0.000 2.312 247 K HA 0.500 4.821 4.320 0.000 0.000 0.287 247 K C -0.743 175.862 176.600 0.010 0.000 1.062 247 K CA -0.522 55.688 56.287 -0.127 0.000 0.934 247 K CB 1.008 33.168 32.500 -0.566 0.000 1.027 247 K HN 0.257 nan 8.250 nan 0.000 0.478 248 V N 4.447 124.472 119.914 0.186 0.000 2.680 248 V HA 0.447 4.567 4.120 0.000 0.000 0.309 248 V C -0.510 175.783 176.094 0.331 0.000 1.052 248 V CA -0.899 61.555 62.300 0.256 0.000 0.908 248 V CB 1.834 33.827 31.823 0.283 0.000 1.001 248 V HN 0.793 nan 8.190 nan 0.000 0.431 249 M N 4.542 124.326 119.600 0.306 0.000 2.327 249 M HA 0.680 5.160 4.480 0.000 0.000 0.298 249 M C -1.990 174.467 176.300 0.261 0.000 1.065 249 M CA -0.542 54.922 55.300 0.272 0.000 0.916 249 M CB 1.989 34.731 32.600 0.235 0.000 1.630 249 M HN 0.441 nan 8.290 nan 0.000 0.442 250 V N 5.534 125.554 119.914 0.176 0.000 2.378 250 V HA 0.458 4.578 4.120 0.000 0.000 0.288 250 V C -0.654 175.497 176.094 0.094 0.000 1.016 250 V CA -0.683 61.690 62.300 0.122 0.000 0.840 250 V CB 1.618 33.401 31.823 -0.066 0.000 0.994 250 V HN 0.662 nan 8.190 nan 0.000 0.431 251 V N 5.896 125.878 119.914 0.113 0.000 2.398 251 V HA 0.526 4.646 4.120 0.000 0.000 0.286 251 V C -0.204 175.942 176.094 0.086 0.000 1.026 251 V CA -0.568 61.786 62.300 0.091 0.000 0.868 251 V CB 1.825 33.683 31.823 0.059 0.000 0.982 251 V HN 0.579 nan 8.190 nan 0.000 0.443 252 V N 4.418 124.388 119.914 0.093 0.000 2.407 252 V HA 0.679 4.799 4.120 0.000 0.000 0.291 252 V C -0.035 176.108 176.094 0.082 0.000 1.018 252 V CA -0.158 62.159 62.300 0.029 0.000 0.842 252 V CB 1.871 33.663 31.823 -0.051 0.000 0.996 252 V HN 1.016 nan 8.190 nan 0.000 0.426 253 T N 2.057 116.652 114.554 0.068 0.000 2.900 253 T HA 0.438 4.788 4.350 0.000 0.000 0.303 253 T C -0.302 174.426 174.700 0.046 0.000 1.142 253 T CA -0.510 61.636 62.100 0.076 0.000 1.007 253 T CB 2.147 71.093 68.868 0.129 0.000 1.156 253 T HN 0.791 nan 8.240 nan 0.000 0.490 254 D N -0.681 119.738 120.400 0.031 0.000 2.571 254 D HA 0.348 4.988 4.640 0.000 0.000 0.239 254 D C 0.407 176.750 176.300 0.072 0.000 1.267 254 D CA -0.398 53.634 54.000 0.054 0.000 0.823 254 D CB 0.232 41.064 40.800 0.054 0.000 1.056 254 D HN 0.817 nan 8.370 nan 0.000 0.494 255 G N 0.189 109.023 108.800 0.058 0.000 2.720 255 G HA2 0.425 4.385 3.960 0.000 0.000 0.295 255 G HA3 0.425 4.385 3.960 0.000 0.000 0.295 255 G C -1.045 173.875 174.900 0.033 0.000 1.437 255 G CA -0.961 44.171 45.100 0.053 0.000 0.886 255 G HN 0.144 nan 8.290 nan 0.000 0.509 256 E N 0.308 120.512 120.200 0.006 0.000 2.392 256 E HA 0.378 4.728 4.350 0.000 0.000 0.264 256 E C 0.697 177.229 176.600 -0.113 0.000 1.024 256 E CA -0.231 56.160 56.400 -0.016 0.000 0.903 256 E CB 0.947 30.638 29.700 -0.014 0.000 0.963 256 E HN 0.520 nan 8.360 nan 0.000 0.432 257 S N 1.887 117.582 115.700 -0.009 0.000 2.579 257 S HA 0.010 4.480 4.470 0.000 0.000 0.275 257 S C 0.139 174.676 174.600 -0.104 0.000 1.345 257 S CA -0.317 57.895 58.200 0.020 0.000 1.031 257 S CB 0.517 63.868 63.200 0.251 0.000 0.892 257 S HN 0.635 nan 8.310 nan 0.000 0.529 258 H N 0.006 119.167 119.070 0.152 0.000 2.551 258 H HA 0.184 4.740 4.556 0.000 0.000 0.271 258 H C 0.078 175.480 175.328 0.123 0.000 0.984 258 H CA 0.519 56.636 56.048 0.115 0.000 1.164 258 H CB 0.273 30.088 29.762 0.089 0.000 1.437 258 H HN 0.787 nan 8.280 nan 0.000 0.550 259 D N -1.214 119.339 120.400 0.254 0.000 2.623 259 D HA 0.081 4.721 4.640 0.000 0.000 0.252 259 D C 1.780 178.196 176.300 0.194 0.000 1.294 259 D CA -0.081 54.051 54.000 0.220 0.000 0.824 259 D CB -0.331 40.605 40.800 0.228 0.000 1.070 259 D HN 0.201 nan 8.370 nan 0.000 0.487 260 G N 0.911 109.802 108.800 0.152 0.000 2.501 260 G HA2 -0.289 3.672 3.960 0.000 0.000 0.220 260 G HA3 -0.289 3.672 3.960 0.000 0.000 0.220 260 G C 1.530 176.271 174.900 -0.264 0.000 1.114 260 G CA 1.168 46.224 45.100 -0.074 0.000 0.757 260 G HN 0.436 nan 8.290 nan 0.000 0.559 261 S N 0.085 115.707 115.700 -0.130 0.000 2.442 261 S HA -0.031 4.439 4.470 0.000 0.000 0.236 261 S C 2.176 176.659 174.600 -0.195 0.000 1.007 261 S CA 1.127 59.249 58.200 -0.131 0.000 0.965 261 S CB -0.291 62.874 63.200 -0.058 0.000 0.773 261 S HN 0.347 nan 8.310 nan 0.000 0.504 262 M N 0.731 120.185 119.600 -0.243 0.000 2.619 262 M HA 0.225 4.705 4.480 0.000 0.000 0.251 262 M C 1.882 177.918 176.300 -0.440 0.000 1.106 262 M CA 0.280 55.437 55.300 -0.239 0.000 1.086 262 M CB -0.431 32.119 32.600 -0.084 0.000 1.465 262 M HN 0.377 nan 8.290 nan 0.000 0.506 263 L N 1.439 122.190 121.223 -0.788 0.000 2.010 263 L HA -0.352 3.988 4.340 0.000 0.000 0.219 263 L C 2.859 179.534 176.870 -0.325 0.000 1.077 263 L CA 2.587 56.928 54.840 -0.831 0.000 0.773 263 L CB -0.511 41.124 42.059 -0.707 0.000 0.892 263 L HN 0.336 nan 8.230 nan 0.000 0.436 264 K N -0.663 119.604 120.400 -0.222 0.000 2.057 264 K HA -0.017 4.303 4.320 0.000 0.000 0.206 264 K C 2.047 178.577 176.600 -0.116 0.000 1.050 264 K CA 1.512 57.718 56.287 -0.135 0.000 0.935 264 K CB -1.451 30.985 32.500 -0.107 0.000 0.715 264 K HN 0.678 nan 8.250 nan 0.000 0.439 265 A N 0.590 123.342 122.820 -0.112 0.000 1.877 265 A HA 0.008 4.328 4.320 0.000 0.000 0.216 265 A C 2.593 180.136 177.584 -0.069 0.000 1.186 265 A CA 1.823 53.810 52.037 -0.083 0.000 0.620 265 A CB -0.546 18.418 19.000 -0.061 0.000 0.822 265 A HN 0.297 nan 8.150 nan 0.000 0.443 266 V N -0.390 119.501 119.914 -0.038 0.000 2.358 266 V HA -0.220 3.900 4.120 0.000 0.000 0.246 266 V C 2.358 178.464 176.094 0.020 0.000 1.047 266 V CA 1.966 64.287 62.300 0.035 0.000 1.035 266 V CB -0.615 31.316 31.823 0.180 0.000 0.658 266 V HN 0.503 nan 8.190 nan 0.000 0.452 267 I N 0.106 120.681 120.570 0.008 0.000 2.493 267 I HA -0.153 4.017 4.170 0.000 0.000 0.254 267 I C 1.976 178.034 176.117 -0.098 0.000 1.160 267 I CA 1.308 62.602 61.300 -0.011 0.000 1.445 267 I CB -0.517 37.486 38.000 0.005 0.000 1.086 267 I HN 0.265 nan 8.210 nan 0.000 0.433 268 D N -0.044 120.262 120.400 -0.155 0.000 2.144 268 D HA -0.162 4.478 4.640 0.000 0.000 0.200 268 D C 2.224 178.235 176.300 -0.481 0.000 0.978 268 D CA 1.069 54.878 54.000 -0.318 0.000 0.833 268 D CB -0.045 40.580 40.800 -0.291 0.000 0.961 268 D HN 0.422 nan 8.370 nan 0.000 0.470 269 Q N -0.552 119.095 119.800 -0.256 0.000 2.123 269 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 269 Q C 2.442 178.392 176.000 -0.085 0.000 0.966 269 Q CA 0.812 56.522 55.803 -0.155 0.000 0.845 269 Q CB -0.096 28.603 28.738 -0.065 0.000 0.907 269 Q HN 0.306 nan 8.270 nan 0.000 0.439 270 C N 1.178 120.436 119.300 -0.070 0.000 2.413 270 C HA -0.102 4.359 4.460 0.000 0.000 0.276 270 C C 2.335 177.293 174.990 -0.053 0.000 1.248 270 C CA 0.632 59.623 59.018 -0.044 0.000 1.742 270 C CB -1.022 26.707 27.740 -0.018 0.000 2.017 270 C HN 0.529 nan 8.230 nan 0.000 0.481 271 N N 0.128 118.784 118.700 -0.074 0.000 2.142 271 N HA -0.095 4.646 4.740 0.000 0.000 0.186 271 N C 1.407 176.959 175.510 0.070 0.000 1.023 271 N CA 1.308 54.337 53.050 -0.034 0.000 0.852 271 N CB -0.682 37.773 38.487 -0.055 0.000 0.998 271 N HN 0.699 nan 8.380 nan 0.000 0.424 272 H N -0.102 118.943 119.070 -0.041 0.000 2.353 272 H HA -0.036 4.521 4.556 0.000 0.000 0.300 272 H C 0.527 175.824 175.328 -0.053 0.000 1.090 272 H CA 0.788 56.812 56.048 -0.041 0.000 1.327 272 H CB 0.207 29.948 29.762 -0.035 0.000 1.383 272 H HN 0.150 nan 8.280 nan 0.000 0.508 273 D N 0.331 120.767 120.400 0.060 0.000 2.363 273 D HA -0.057 4.583 4.640 0.000 0.000 0.226 273 D C 0.066 176.327 176.300 -0.066 0.000 1.020 273 D CA 0.254 54.239 54.000 -0.025 0.000 0.892 273 D CB -0.243 40.519 40.800 -0.063 0.000 0.900 273 D HN 0.307 nan 8.370 nan 0.000 0.531 274 N N 0.474 119.151 118.700 -0.039 0.000 2.738 274 N HA -0.198 4.542 4.740 0.000 0.000 0.249 274 N C -0.580 174.873 175.510 -0.096 0.000 1.047 274 N CA 0.443 53.460 53.050 -0.056 0.000 0.707 274 N CB -1.238 37.221 38.487 -0.048 0.000 0.937 274 N HN 0.381 nan 8.380 nan 0.000 0.545 275 I N 1.160 121.665 120.570 -0.109 0.000 2.342 275 I HA 0.209 4.379 4.170 0.000 0.000 0.291 275 I C 0.984 177.046 176.117 -0.091 0.000 1.010 275 I CA -0.477 60.750 61.300 -0.122 0.000 1.308 275 I CB 1.038 38.966 38.000 -0.121 0.000 1.400 275 I HN -0.064 nan 8.210 nan 0.000 0.488 276 L N 7.366 128.549 121.223 -0.067 0.000 2.313 276 L HA 0.371 4.711 4.340 0.000 0.000 0.282 276 L C 0.073 176.900 176.870 -0.071 0.000 1.092 276 L CA -0.295 54.454 54.840 -0.151 0.000 0.831 276 L CB 0.400 42.428 42.059 -0.053 0.000 1.159 276 L HN 0.580 nan 8.230 nan 0.000 0.442 277 R N 3.757 124.118 120.500 -0.230 0.000 2.387 277 R HA 0.518 4.858 4.340 0.000 0.000 0.314 277 R C -1.331 174.930 176.300 -0.065 0.000 0.958 277 R CA -0.551 55.527 56.100 -0.037 0.000 0.846 277 R CB 1.626 31.918 30.300 -0.014 0.000 1.147 277 R HN 0.260 nan 8.270 nan 0.000 0.447 278 F N 0.665 120.703 119.950 0.147 0.000 2.436 278 F HA 0.496 5.023 4.527 0.000 0.000 0.340 278 F C 0.935 176.839 175.800 0.173 0.000 1.113 278 F CA -0.526 57.617 58.000 0.239 0.000 1.022 278 F CB 2.219 41.319 39.000 0.168 0.000 1.128 278 F HN 0.569 nan 8.300 nan 0.000 0.466 279 G N 4.367 113.399 108.800 0.387 0.000 2.478 279 G HA2 0.683 4.643 3.960 0.000 0.000 0.317 279 G HA3 0.683 4.643 3.960 0.000 0.000 0.317 279 G C -1.168 173.898 174.900 0.277 0.000 1.259 279 G CA -0.535 44.760 45.100 0.324 0.000 0.933 279 G HN 0.580 nan 8.290 nan 0.000 0.478 280 I N 2.217 122.869 120.570 0.137 0.000 2.382 280 I HA 0.413 4.583 4.170 0.000 0.000 0.285 280 I C 0.409 176.552 176.117 0.044 0.000 1.007 280 I CA -0.807 60.496 61.300 0.006 0.000 1.142 280 I CB 1.977 39.891 38.000 -0.143 0.000 1.289 280 I HN 0.531 nan 8.210 nan 0.000 0.453 281 A N 6.419 129.289 122.820 0.083 0.000 2.269 281 A HA 0.502 4.822 4.320 0.000 0.000 0.302 281 A C -0.390 177.222 177.584 0.046 0.000 1.266 281 A CA -0.431 51.691 52.037 0.141 0.000 0.894 281 A CB 1.017 20.205 19.000 0.314 0.000 1.147 281 A HN 0.552 nan 8.150 nan 0.000 0.537 282 V N 6.500 126.427 119.914 0.022 0.000 2.318 282 V HA 0.477 4.597 4.120 0.000 0.000 0.271 282 V C 0.036 176.157 176.094 0.045 0.000 1.030 282 V CA -0.471 61.826 62.300 -0.006 0.000 0.844 282 V CB -0.132 31.650 31.823 -0.069 0.000 1.015 282 V HN 0.786 nan 8.190 nan 0.000 0.460 283 L N 6.434 127.687 121.223 0.050 0.000 2.598 283 L HA 0.766 5.106 4.340 0.000 0.000 0.202 283 L C 1.688 178.597 176.870 0.065 0.000 1.190 283 L CA 0.431 55.311 54.840 0.066 0.000 0.869 283 L CB -0.006 42.086 42.059 0.055 0.000 1.529 283 L HN 0.834 nan 8.230 nan 0.000 0.520 284 G N -1.533 107.303 108.800 0.061 0.000 2.793 284 G HA2 -0.326 3.634 3.960 0.000 0.000 0.197 284 G HA3 -0.326 3.634 3.960 0.000 0.000 0.197 284 G C 0.511 175.461 174.900 0.084 0.000 2.112 284 G CA 0.467 45.609 45.100 0.069 0.000 1.556 284 G HN 0.567 nan 8.290 nan 0.000 0.534 285 Y N 2.242 122.561 120.300 0.032 0.000 2.163 285 Y HA 0.235 4.785 4.550 0.000 0.000 0.288 285 Y C 2.810 178.723 175.900 0.023 0.000 1.136 285 Y CA 2.500 60.618 58.100 0.030 0.000 1.147 285 Y CB -0.428 38.053 38.460 0.036 0.000 0.987 285 Y HN 0.333 nan 8.280 nan 0.000 0.509 286 L N 0.243 121.461 121.223 -0.008 0.000 2.017 286 L HA -0.271 4.069 4.340 0.000 0.000 0.208 286 L C 2.189 178.992 176.870 -0.111 0.000 1.073 286 L CA 1.999 56.789 54.840 -0.082 0.000 0.745 286 L CB -0.838 41.247 42.059 0.042 0.000 0.894 286 L HN 0.343 nan 8.230 nan 0.000 0.432 287 N N 0.204 118.875 118.700 -0.049 0.000 2.025 287 N HA -0.233 4.507 4.740 0.000 0.000 0.194 287 N C 1.701 177.166 175.510 -0.076 0.000 1.044 287 N CA 1.542 54.566 53.050 -0.043 0.000 0.851 287 N CB -0.179 38.302 38.487 -0.010 0.000 1.036 287 N HN 0.383 nan 8.380 nan 0.000 0.422 288 R N 0.649 121.094 120.500 -0.091 0.000 2.357 288 R HA 0.031 4.371 4.340 0.000 0.000 0.202 288 R C 0.284 176.493 176.300 -0.152 0.000 1.047 288 R CA 1.051 57.092 56.100 -0.099 0.000 1.034 288 R CB -0.473 29.789 30.300 -0.063 0.000 0.875 288 R HN 0.356 nan 8.270 nan 0.000 0.473 289 N N 0.546 119.110 118.700 -0.227 0.000 2.235 289 N HA 0.182 4.922 4.740 0.000 0.000 0.231 289 N C -0.532 174.890 175.510 -0.147 0.000 1.177 289 N CA 0.261 53.172 53.050 -0.232 0.000 0.874 289 N CB 1.050 39.291 38.487 -0.410 0.000 1.097 289 N HN 0.290 nan 8.380 nan 0.000 0.518 290 A N 0.946 123.702 122.820 -0.107 0.000 2.596 290 A HA -0.211 4.109 4.320 0.000 0.000 0.300 290 A C -0.083 177.466 177.584 -0.057 0.000 1.495 290 A CA 0.793 52.790 52.037 -0.066 0.000 0.769 290 A CB -2.021 16.950 19.000 -0.048 0.000 1.047 290 A HN 0.352 nan 8.150 nan 0.000 0.436 291 L N -0.596 120.585 121.223 -0.069 0.000 2.352 291 L HA 0.492 4.832 4.340 0.000 0.000 0.269 291 L C 0.563 177.425 176.870 -0.014 0.000 1.034 291 L CA -0.985 53.831 54.840 -0.040 0.000 0.806 291 L CB 1.059 43.089 42.059 -0.048 0.000 1.244 291 L HN 0.429 nan 8.230 nan 0.000 0.447 292 D N 0.021 120.423 120.400 0.003 0.000 2.371 292 D HA 0.023 4.663 4.640 0.000 0.000 0.256 292 D C 1.019 177.334 176.300 0.025 0.000 1.193 292 D CA 0.031 54.038 54.000 0.012 0.000 0.881 292 D CB 1.189 41.997 40.800 0.013 0.000 1.143 292 D HN 0.627 nan 8.370 nan 0.000 0.473 293 T N 0.630 115.201 114.554 0.029 0.000 3.081 293 T HA 0.014 4.364 4.350 0.000 0.000 0.255 293 T C 1.552 176.280 174.700 0.046 0.000 1.113 293 T CA 0.206 62.333 62.100 0.046 0.000 1.082 293 T CB -0.027 68.872 68.868 0.052 0.000 0.939 293 T HN 0.308 nan 8.240 nan 0.000 0.506 294 K N 1.592 122.011 120.400 0.032 0.000 2.074 294 K HA -0.118 4.202 4.320 0.000 0.000 0.209 294 K C 2.047 178.657 176.600 0.017 0.000 1.048 294 K CA 1.667 57.967 56.287 0.023 0.000 0.926 294 K CB -0.225 32.283 32.500 0.013 0.000 0.713 294 K HN 0.405 nan 8.250 nan 0.000 0.444 295 N N 1.052 119.765 118.700 0.022 0.000 2.270 295 N HA -0.116 4.624 4.740 0.000 0.000 0.181 295 N C 1.834 177.362 175.510 0.030 0.000 1.016 295 N CA 0.627 53.689 53.050 0.019 0.000 0.870 295 N CB -0.120 38.379 38.487 0.020 0.000 0.979 295 N HN 0.168 nan 8.380 nan 0.000 0.431 296 L N 1.302 122.555 121.223 0.048 0.000 1.988 296 L HA -0.068 4.272 4.340 0.000 0.000 0.207 296 L C 2.116 179.031 176.870 0.075 0.000 1.071 296 L CA 1.167 56.050 54.840 0.072 0.000 0.744 296 L CB -0.332 41.782 42.059 0.091 0.000 0.893 296 L HN 0.026 nan 8.230 nan 0.000 0.433 297 I N 0.141 120.755 120.570 0.073 0.000 2.194 297 I HA -0.393 3.778 4.170 0.000 0.000 0.246 297 I C 2.645 178.681 176.117 -0.135 0.000 1.093 297 I CA 1.601 62.924 61.300 0.038 0.000 1.355 297 I CB -0.370 37.675 38.000 0.075 0.000 1.046 297 I HN 0.321 nan 8.210 nan 0.000 0.413 298 K N 0.977 121.331 120.400 -0.076 0.000 2.097 298 K HA -0.251 4.070 4.320 0.000 0.000 0.206 298 K C 2.108 178.664 176.600 -0.073 0.000 1.049 298 K CA 1.683 57.912 56.287 -0.097 0.000 0.933 298 K CB -0.040 32.431 32.500 -0.048 0.000 0.717 298 K HN 0.311 nan 8.250 nan 0.000 0.442 299 E N 0.192 120.388 120.200 -0.006 0.000 2.072 299 E HA -0.156 4.195 4.350 0.000 0.000 0.191 299 E C 1.828 178.472 176.600 0.073 0.000 0.985 299 E CA 0.896 57.333 56.400 0.062 0.000 0.801 299 E CB 0.133 29.903 29.700 0.118 0.000 0.750 299 E HN 0.221 nan 8.360 nan 0.000 0.452 300 I N 1.496 122.098 120.570 0.053 0.000 2.394 300 I HA -0.191 3.979 4.170 0.000 0.000 0.251 300 I C 2.123 178.241 176.117 0.003 0.000 1.136 300 I CA 1.266 62.636 61.300 0.118 0.000 1.425 300 I CB -0.904 37.281 38.000 0.307 0.000 1.079 300 I HN 0.102 nan 8.210 nan 0.000 0.425 301 K N 0.932 121.124 120.400 -0.347 0.000 2.097 301 K HA -0.072 4.248 4.320 0.000 0.000 0.206 301 K C 2.098 178.623 176.600 -0.125 0.000 1.049 301 K CA 1.415 57.435 56.287 -0.446 0.000 0.933 301 K CB -0.125 32.018 32.500 -0.595 0.000 0.717 301 K HN 0.275 nan 8.250 nan 0.000 0.442 302 A N 0.896 123.676 122.820 -0.066 0.000 2.119 302 A HA -0.058 4.262 4.320 0.000 0.000 0.217 302 A C 1.931 179.545 177.584 0.051 0.000 1.153 302 A CA 0.967 53.001 52.037 -0.006 0.000 0.692 302 A CB -0.344 18.660 19.000 0.006 0.000 0.799 302 A HN 0.164 nan 8.150 nan 0.000 0.458 303 I N -0.432 120.192 120.570 0.091 0.000 2.494 303 I HA 0.010 4.180 4.170 0.000 0.000 0.250 303 I C 1.644 177.813 176.117 0.086 0.000 1.112 303 I CA 0.256 61.629 61.300 0.122 0.000 1.438 303 I CB -0.281 37.798 38.000 0.132 0.000 1.111 303 I HN 0.295 nan 8.210 nan 0.000 0.431 304 A N 0.863 123.753 122.820 0.115 0.000 2.520 304 A HA 0.129 4.450 4.320 0.000 0.000 0.235 304 A C 0.568 178.162 177.584 0.017 0.000 1.065 304 A CA 0.153 52.264 52.037 0.123 0.000 0.764 304 A CB 0.031 19.197 19.000 0.276 0.000 1.002 304 A HN 0.245 nan 8.150 nan 0.000 0.502 305 S N 1.138 116.749 115.700 -0.147 0.000 2.568 305 S HA 0.219 4.689 4.470 0.000 0.000 0.282 305 S C 0.686 175.265 174.600 -0.035 0.000 1.338 305 S CA -0.419 57.615 58.200 -0.277 0.000 1.045 305 S CB 0.048 62.729 63.200 -0.865 0.000 0.873 305 S HN 0.452 nan 8.310 nan 0.000 0.516 306 I N 4.934 125.495 120.570 -0.016 0.000 2.775 306 I HA 0.143 4.313 4.170 0.000 0.000 0.290 306 I C -2.034 174.192 176.117 0.182 0.000 1.203 306 I CA -0.683 60.656 61.300 0.064 0.000 1.433 306 I CB -1.029 36.988 38.000 0.028 0.000 1.354 306 I HN 0.538 nan 8.210 nan 0.000 0.579 307 P HA -0.101 nan 4.420 nan 0.000 0.014 307 P C 0.487 177.856 177.300 0.115 0.000 0.876 307 P CA 0.075 63.238 63.100 0.105 0.000 1.035 307 P CB -1.294 30.450 31.700 0.073 0.000 1.909 308 T N 0.686 115.307 114.554 0.112 0.000 2.684 308 T HA -0.280 4.070 4.350 0.000 0.000 0.267 308 T C 1.740 176.514 174.700 0.125 0.000 1.032 308 T CA 2.281 64.463 62.100 0.136 0.000 1.155 308 T CB -0.312 68.598 68.868 0.070 0.000 0.857 308 T HN 0.529 nan 8.240 nan 0.000 0.457 309 E N 2.161 122.388 120.200 0.045 0.000 2.219 309 E HA -0.252 4.098 4.350 0.000 0.000 0.198 309 E C 2.058 178.587 176.600 -0.117 0.000 0.998 309 E CA 1.494 57.885 56.400 -0.015 0.000 0.818 309 E CB -0.479 29.203 29.700 -0.030 0.000 0.741 309 E HN 0.774 nan 8.360 nan 0.000 0.477 310 R N -0.903 119.493 120.500 -0.174 0.000 2.282 310 R HA 0.102 4.442 4.340 0.000 0.000 0.195 310 R C 0.921 176.957 176.300 -0.440 0.000 0.909 310 R CA 0.163 56.061 56.100 -0.337 0.000 1.039 310 R CB -0.100 29.930 30.300 -0.448 0.000 1.015 310 R HN 0.062 nan 8.270 nan 0.000 0.513 311 Y N -0.278 120.010 120.300 -0.019 0.000 2.444 311 Y HA 0.316 4.865 4.550 -0.000 0.000 0.249 311 Y C -0.201 175.839 175.900 0.233 0.000 1.134 311 Y CA -0.991 57.036 58.100 -0.122 0.000 1.261 311 Y CB 0.543 38.810 38.460 -0.321 0.000 1.143 311 Y HN -0.007 nan 8.280 nan 0.000 0.523 312 F N 0.574 120.649 119.950 0.208 0.000 2.458 312 F HA 0.649 5.176 4.527 0.000 0.000 0.336 312 F C -1.502 174.415 175.800 0.195 0.000 1.114 312 F CA -1.933 56.212 58.000 0.242 0.000 0.987 312 F CB 0.683 39.752 39.000 0.114 0.000 1.130 312 F HN -0.263 nan 8.300 nan 0.000 0.458 313 F N 3.349 122.700 119.950 -0.997 0.000 2.576 313 F HA 0.417 4.944 4.527 0.000 0.000 0.313 313 F C -0.768 174.398 175.800 -1.057 0.000 1.078 313 F CA -1.056 56.467 58.000 -0.795 0.000 0.921 313 F CB 2.181 40.993 39.000 -0.314 0.000 1.232 313 F HN 0.548 nan 8.300 nan 0.000 0.459 314 N N 0.487 118.925 118.700 -0.437 0.000 2.371 314 N HA 0.685 5.425 4.740 0.000 0.000 0.291 314 N C -2.450 173.025 175.510 -0.058 0.000 1.053 314 N CA -0.490 52.444 53.050 -0.194 0.000 0.870 314 N CB 2.065 40.548 38.487 -0.007 0.000 1.503 314 N HN 0.321 nan 8.380 nan 0.000 0.485 315 V N 2.473 122.366 119.914 -0.035 0.000 2.555 315 V HA 0.324 4.444 4.120 0.000 0.000 0.302 315 V C 1.284 177.373 176.094 -0.008 0.000 1.038 315 V CA -0.412 61.871 62.300 -0.028 0.000 0.887 315 V CB 1.580 33.357 31.823 -0.077 0.000 0.991 315 V HN 0.999 nan 8.190 nan 0.000 0.434 316 S N 2.176 117.877 115.700 0.001 0.000 2.423 316 S HA -0.036 4.434 4.470 0.000 0.000 0.231 316 S C 0.452 175.059 174.600 0.012 0.000 1.014 316 S CA 1.046 59.253 58.200 0.012 0.000 0.965 316 S CB -0.181 63.026 63.200 0.012 0.000 0.785 316 S HN 0.975 nan 8.310 nan 0.000 0.495 317 D N -0.844 119.557 120.400 0.001 0.000 2.725 317 D HA 0.146 4.786 4.640 0.000 0.000 0.292 317 D C -0.179 176.108 176.300 -0.021 0.000 1.288 317 D CA -0.451 53.553 54.000 0.008 0.000 0.784 317 D CB 0.579 41.395 40.800 0.026 0.000 1.308 317 D HN -0.105 nan 8.370 nan 0.000 0.429 318 E N 0.398 120.592 120.200 -0.010 0.000 2.086 318 E HA -0.145 4.205 4.350 0.000 0.000 0.200 318 E C 1.982 178.544 176.600 -0.063 0.000 1.012 318 E CA 2.682 59.052 56.400 -0.051 0.000 0.812 318 E CB -0.411 29.281 29.700 -0.015 0.000 0.743 318 E HN 0.536 nan 8.360 nan 0.000 0.453 319 A N 0.866 123.671 122.820 -0.025 0.000 1.902 319 A HA -0.113 4.207 4.320 0.000 0.000 0.217 319 A C 2.358 179.929 177.584 -0.021 0.000 1.181 319 A CA 1.867 53.893 52.037 -0.019 0.000 0.623 319 A CB -0.849 18.152 19.000 0.002 0.000 0.818 319 A HN 0.299 nan 8.150 nan 0.000 0.443 320 A N -0.576 122.230 122.820 -0.024 0.000 2.125 320 A HA 0.037 4.357 4.320 0.000 0.000 0.219 320 A C 2.061 179.623 177.584 -0.037 0.000 1.156 320 A CA 1.154 53.179 52.037 -0.019 0.000 0.671 320 A CB -0.548 18.444 19.000 -0.013 0.000 0.794 320 A HN 0.498 nan 8.150 nan 0.000 0.459 321 L N -0.810 120.354 121.223 -0.098 0.000 2.043 321 L HA -0.233 4.107 4.340 0.000 0.000 0.212 321 L C 2.584 179.467 176.870 0.023 0.000 1.075 321 L CA 1.426 56.151 54.840 -0.191 0.000 0.752 321 L CB -0.393 41.409 42.059 -0.428 0.000 0.891 321 L HN 0.480 nan 8.230 nan 0.000 0.432 322 L N 0.054 121.319 121.223 0.071 0.000 2.021 322 L HA -0.337 4.003 4.340 0.000 0.000 0.215 322 L C 3.005 179.940 176.870 0.110 0.000 1.074 322 L CA 2.260 57.175 54.840 0.125 0.000 0.760 322 L CB -0.644 41.448 42.059 0.056 0.000 0.889 322 L HN 0.446 nan 8.230 nan 0.000 0.433 323 E N 0.139 120.383 120.200 0.072 0.000 2.077 323 E HA -0.276 4.074 4.350 0.000 0.000 0.193 323 E C 2.244 178.903 176.600 0.098 0.000 0.989 323 E CA 1.981 58.422 56.400 0.069 0.000 0.800 323 E CB -0.916 28.815 29.700 0.052 0.000 0.746 323 E HN 0.631 nan 8.360 nan 0.000 0.452 324 K N 0.236 120.703 120.400 0.113 0.000 2.283 324 K HA 0.451 4.771 4.320 0.000 0.000 0.202 324 K C 2.585 179.253 176.600 0.114 0.000 1.048 324 K CA 1.413 57.781 56.287 0.135 0.000 0.948 324 K CB -0.861 31.694 32.500 0.092 0.000 0.742 324 K HN 0.759 nan 8.250 nan 0.000 0.458 325 A N 1.107 124.036 122.820 0.181 0.000 1.933 325 A HA 0.129 4.449 4.320 0.000 0.000 0.218 325 A C 2.786 180.400 177.584 0.050 0.000 1.175 325 A CA 1.822 53.902 52.037 0.071 0.000 0.628 325 A CB -1.070 17.912 19.000 -0.031 0.000 0.814 325 A HN 0.604 nan 8.150 nan 0.000 0.444 326 G N -0.516 108.319 108.800 0.058 0.000 2.421 326 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 326 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 326 G C 1.769 176.708 174.900 0.066 0.000 1.171 326 G CA 2.104 47.232 45.100 0.048 0.000 0.775 326 G HN 0.751 nan 8.290 nan 0.000 0.543 327 T N -1.296 113.317 114.554 0.098 0.000 3.023 327 T HA 0.174 4.524 4.350 0.000 0.000 0.266 327 T C 2.262 177.046 174.700 0.140 0.000 1.093 327 T CA 0.648 62.830 62.100 0.138 0.000 1.129 327 T CB -0.015 68.976 68.868 0.205 0.000 0.899 327 T HN 0.148 nan 8.240 nan 0.000 0.491 328 L N 0.645 121.891 121.223 0.039 0.000 2.044 328 L HA 0.179 4.519 4.340 0.000 0.000 0.205 328 L C 2.873 179.765 176.870 0.036 0.000 1.075 328 L CA 1.678 56.452 54.840 -0.110 0.000 0.747 328 L CB -1.107 40.744 42.059 -0.347 0.000 0.903 328 L HN 0.500 nan 8.230 nan 0.000 0.435 329 G N 0.324 109.213 108.800 0.149 0.000 2.459 329 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 329 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 329 G C 1.302 176.223 174.900 0.034 0.000 1.183 329 G CA 0.939 46.105 45.100 0.110 0.000 0.776 329 G HN 0.665 nan 8.290 nan 0.000 0.552 330 E N -0.224 120.002 120.200 0.043 0.000 2.153 330 E HA -0.163 4.187 4.350 0.000 0.000 0.194 330 E C 2.210 178.851 176.600 0.069 0.000 0.988 330 E CA 1.082 57.508 56.400 0.043 0.000 0.811 330 E CB -0.355 29.373 29.700 0.046 0.000 0.746 330 E HN 0.544 nan 8.360 nan 0.000 0.466 331 Q N 0.081 119.940 119.800 0.098 0.000 2.311 331 Q HA 0.024 4.365 4.340 0.000 0.000 0.203 331 Q C 2.038 178.130 176.000 0.153 0.000 0.954 331 Q CA 0.657 56.550 55.803 0.149 0.000 0.885 331 Q CB 0.222 29.106 28.738 0.244 0.000 0.963 331 Q HN 0.484 nan 8.270 nan 0.000 0.471 332 I N -0.886 119.724 120.570 0.068 0.000 2.867 332 I HA -0.121 4.049 4.170 0.000 0.000 0.265 332 I C 2.509 178.668 176.117 0.069 0.000 1.162 332 I CA 0.517 61.855 61.300 0.063 0.000 1.471 332 I CB -0.415 37.581 38.000 -0.008 0.000 1.123 332 I HN 0.134 nan 8.210 nan 0.000 0.440 333 F N 1.096 121.066 119.950 0.034 0.000 2.216 333 F HA -0.166 4.361 4.527 0.000 0.000 0.300 333 F C 2.675 178.502 175.800 0.045 0.000 1.085 333 F CA 1.720 59.730 58.000 0.018 0.000 1.326 333 F CB -1.406 37.592 39.000 -0.004 0.000 1.027 333 F HN 0.333 nan 8.300 nan 0.000 0.497 334 S N -0.308 115.433 115.700 0.069 0.000 2.507 334 S HA 0.217 4.687 4.470 0.000 0.000 0.235 334 S C 1.018 175.673 174.600 0.091 0.000 0.988 334 S CA 0.659 58.905 58.200 0.076 0.000 0.944 334 S CB -0.864 62.388 63.200 0.088 0.000 0.762 334 S HN 0.582 nan 8.310 nan 0.000 0.526 335 I N 1.120 121.756 120.570 0.110 0.000 2.662 335 I HA 0.569 4.739 4.170 0.000 0.000 0.291 335 I C 0.700 176.868 176.117 0.085 0.000 1.046 335 I CA -0.494 60.878 61.300 0.120 0.000 1.361 335 I CB 1.400 39.501 38.000 0.169 0.000 1.429 335 I HN 0.401 nan 8.210 nan 0.000 0.558 336 E N 2.617 122.864 120.200 0.078 0.000 2.378 336 E HA 0.813 5.164 4.350 0.000 0.000 0.265 336 E C -0.476 176.155 176.600 0.052 0.000 0.932 336 E CA -0.458 55.976 56.400 0.057 0.000 0.795 336 E CB 1.869 31.598 29.700 0.048 0.000 1.296 336 E HN 0.898 nan 8.360 nan 0.000 0.438 337 G N 0.000 108.824 108.800 0.040 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.120 45.100 0.033 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925