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 1bho_1_1 DATA FIRST_RESID 133 DATA SEQUENCE SDIAFLIDGS GSIIPHDFRR MKEFVSTVME QLKKSKTLFS LMQYSEEFRI DATA SEQUENCE HFTFKEFQNN PNPRSLVKPI TQLLGRTHTA TGIRKVVREL FNITNGARKN DATA SEQUENCE AFKILVVITD GEKFGDPLGY EDVIPEADRE GVIRYVIGVG DAFRSEKSRQ DATA SEQUENCE ELNTIASKPP RDHVFQVNNF EALKTIQNQL REKIFAIEG 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 133 S HA 0.000 nan 4.470 nan 0.000 0.327 133 S C 0.000 174.548 174.600 -0.087 0.000 1.055 133 S CA 0.000 58.218 58.200 0.029 0.000 1.107 133 S CB 0.000 63.226 63.200 0.044 0.000 0.593 134 D N 2.915 123.263 120.400 -0.087 0.000 2.393 134 D HA 0.350 5.048 4.640 0.095 0.000 0.232 134 D C -0.229 176.162 176.300 0.152 0.000 1.192 134 D CA 0.084 53.909 54.000 -0.293 0.000 0.882 134 D CB 0.367 40.895 40.800 -0.454 0.000 1.038 134 D HN 0.419 nan 8.370 nan 0.000 0.499 135 I N 1.790 122.474 120.570 0.190 0.000 2.330 135 I HA 0.460 4.688 4.170 0.095 0.000 0.289 135 I C 0.163 176.547 176.117 0.444 0.000 1.001 135 I CA -0.725 60.749 61.300 0.291 0.000 1.193 135 I CB 1.412 39.460 38.000 0.079 0.000 1.345 135 I HN 0.197 nan 8.210 nan 0.000 0.461 136 A N 6.703 129.727 122.820 0.340 0.000 2.365 136 A HA 0.851 5.228 4.320 0.095 0.000 0.318 136 A C -1.175 176.435 177.584 0.042 0.000 1.091 136 A CA -0.351 51.769 52.037 0.137 0.000 0.763 136 A CB 0.864 19.805 19.000 -0.098 0.000 1.248 136 A HN 0.512 nan 8.150 nan 0.000 0.442 137 F N 0.888 120.868 119.950 0.049 0.000 2.480 137 F HA 0.620 5.212 4.527 0.110 0.000 0.329 137 F C -0.192 175.650 175.800 0.070 0.000 1.091 137 F CA -0.692 57.352 58.000 0.075 0.000 0.972 137 F CB 2.132 41.162 39.000 0.051 0.000 1.150 137 F HN 0.392 nan 8.300 nan 0.000 0.467 138 L N 5.881 127.298 121.223 0.323 0.000 2.372 138 L HA 0.592 4.990 4.340 0.095 0.000 0.273 138 L C -0.774 176.327 176.870 0.385 0.000 0.989 138 L CA -0.572 54.463 54.840 0.326 0.000 0.841 138 L CB 0.955 43.178 42.059 0.273 0.000 1.225 138 L HN 0.515 nan 8.230 nan 0.000 0.414 139 I N 0.921 121.701 120.570 0.350 0.000 2.339 139 I HA 0.478 4.705 4.170 0.095 0.000 0.290 139 I C -0.355 175.870 176.117 0.181 0.000 0.994 139 I CA -0.684 60.781 61.300 0.275 0.000 1.191 139 I CB 1.445 39.570 38.000 0.209 0.000 1.343 139 I HN 0.502 nan 8.210 nan 0.000 0.458 140 D N 5.173 125.605 120.400 0.052 0.000 2.434 140 D HA 0.124 4.822 4.640 0.095 0.000 0.252 140 D C 0.922 177.164 176.300 -0.098 0.000 1.185 140 D CA 0.227 54.038 54.000 -0.315 0.000 0.886 140 D CB 1.567 42.271 40.800 -0.160 0.000 1.148 140 D HN 0.855 nan 8.370 nan 0.000 0.483 141 G N 2.420 111.092 108.800 -0.214 0.000 3.502 141 G HA2 0.095 4.113 3.960 0.095 0.000 0.267 141 G HA3 0.095 4.113 3.960 0.095 0.000 0.267 141 G C 0.532 175.286 174.900 -0.244 0.000 1.090 141 G CA 0.168 45.156 45.100 -0.187 0.000 0.795 141 G HN 0.574 nan 8.290 nan 0.000 0.535 142 S N -0.677 114.902 115.700 -0.202 0.000 2.560 142 S HA 0.287 4.815 4.470 0.095 0.000 0.276 142 S C 1.752 176.266 174.600 -0.144 0.000 1.350 142 S CA 0.373 58.481 58.200 -0.153 0.000 1.024 142 S CB 1.359 64.508 63.200 -0.085 0.000 0.864 142 S HN 0.312 nan 8.310 nan 0.000 0.536 143 G N 0.543 109.269 108.800 -0.123 0.000 2.535 143 G HA2 -0.093 3.925 3.960 0.095 0.000 0.218 143 G HA3 -0.093 3.925 3.960 0.095 0.000 0.218 143 G C 1.315 176.157 174.900 -0.096 0.000 1.122 143 G CA 0.533 45.563 45.100 -0.117 0.000 0.769 143 G HN 0.996 nan 8.290 nan 0.000 0.549 144 S N -0.233 115.424 115.700 -0.071 0.000 2.527 144 S HA 0.225 4.752 4.470 0.095 0.000 0.222 144 S C 0.839 175.410 174.600 -0.048 0.000 0.985 144 S CA -0.229 57.942 58.200 -0.048 0.000 0.921 144 S CB 0.050 63.237 63.200 -0.021 0.000 0.772 144 S HN 0.258 nan 8.310 nan 0.000 0.529 145 I N 4.134 124.652 120.570 -0.086 0.000 2.291 145 I HA 0.298 4.526 4.170 0.095 0.000 0.292 145 I C 0.371 176.362 176.117 -0.210 0.000 1.064 145 I CA -0.880 60.315 61.300 -0.174 0.000 1.269 145 I CB 0.598 38.495 38.000 -0.173 0.000 1.418 145 I HN 0.300 nan 8.210 nan 0.000 0.485 146 I N 5.829 126.257 120.570 -0.237 0.000 2.754 146 I HA 0.187 4.414 4.170 0.095 0.000 0.285 146 I C -1.414 174.570 176.117 -0.221 0.000 1.166 146 I CA -1.354 59.813 61.300 -0.221 0.000 1.417 146 I CB 0.197 38.043 38.000 -0.256 0.000 1.382 146 I HN 0.341 nan 8.210 nan 0.000 0.588 147 P HA -0.236 nan 4.420 nan 0.000 0.218 147 P C 1.191 178.513 177.300 0.037 0.000 1.146 147 P CA 1.899 64.990 63.100 -0.016 0.000 0.813 147 P CB -0.489 31.213 31.700 0.002 0.000 0.778 148 H N -1.316 117.733 119.070 -0.034 0.000 2.448 148 H HA 0.074 4.688 4.556 0.095 0.000 0.292 148 H C 0.948 176.234 175.328 -0.070 0.000 1.035 148 H CA 0.601 56.628 56.048 -0.034 0.000 1.349 148 H CB -0.557 29.192 29.762 -0.022 0.000 1.425 148 H HN 0.043 nan 8.280 nan 0.000 0.539 149 D N 0.944 121.176 120.400 -0.280 0.000 2.194 149 D HA -0.092 4.605 4.640 0.095 0.000 0.204 149 D C 1.922 177.953 176.300 -0.449 0.000 0.964 149 D CA 0.410 54.179 54.000 -0.385 0.000 0.846 149 D CB -0.536 39.878 40.800 -0.644 0.000 0.962 149 D HN 0.303 nan 8.370 nan 0.000 0.490 150 F N 2.265 121.941 119.950 -0.457 0.000 2.171 150 F HA -0.131 4.453 4.527 0.095 0.000 0.300 150 F C 2.301 178.013 175.800 -0.147 0.000 1.090 150 F CA 1.227 59.041 58.000 -0.310 0.000 1.293 150 F CB 0.035 38.895 39.000 -0.234 0.000 1.013 150 F HN -0.208 nan 8.300 nan 0.000 0.486 151 R N 0.390 120.802 120.500 -0.147 0.000 2.090 151 R HA -0.106 4.291 4.340 0.095 0.000 0.228 151 R C 2.310 178.531 176.300 -0.132 0.000 1.110 151 R CA 1.282 57.290 56.100 -0.154 0.000 0.973 151 R CB -0.313 29.973 30.300 -0.024 0.000 0.869 151 R HN 0.229 nan 8.270 nan 0.000 0.440 152 R N 0.284 120.749 120.500 -0.058 0.000 2.073 152 R HA -0.129 4.268 4.340 0.095 0.000 0.234 152 R C 2.465 178.792 176.300 0.045 0.000 1.134 152 R CA 2.088 58.207 56.100 0.031 0.000 0.952 152 R CB -0.403 29.970 30.300 0.123 0.000 0.850 152 R HN 0.329 nan 8.270 nan 0.000 0.433 153 M N 1.185 120.792 119.600 0.013 0.000 2.086 153 M HA -0.213 4.324 4.480 0.095 0.000 0.261 153 M C 1.614 177.860 176.300 -0.090 0.000 1.067 153 M CA 1.816 57.135 55.300 0.031 0.000 1.116 153 M CB -0.020 32.626 32.600 0.076 0.000 1.348 153 M HN -0.053 nan 8.290 nan 0.000 0.407 154 K N -0.159 120.065 120.400 -0.293 0.000 2.218 154 K HA -0.235 4.142 4.320 0.095 0.000 0.205 154 K C 1.860 178.366 176.600 -0.156 0.000 1.046 154 K CA 1.739 57.850 56.287 -0.293 0.000 0.933 154 K CB -0.148 32.113 32.500 -0.399 0.000 0.728 154 K HN 0.356 nan 8.250 nan 0.000 0.454 155 E N 0.573 120.719 120.200 -0.090 0.000 2.028 155 E HA -0.147 4.260 4.350 0.095 0.000 0.190 155 E C 1.582 178.154 176.600 -0.046 0.000 0.984 155 E CA 0.947 57.312 56.400 -0.059 0.000 0.800 155 E CB -0.279 29.405 29.700 -0.026 0.000 0.758 155 E HN 0.205 nan 8.360 nan 0.000 0.448 156 F N 0.447 120.327 119.950 -0.117 0.000 2.063 156 F HA -0.292 4.290 4.527 0.091 0.000 0.298 156 F C 2.063 177.755 175.800 -0.180 0.000 1.109 156 F CA 1.890 59.822 58.000 -0.113 0.000 1.212 156 F CB -0.666 38.291 39.000 -0.072 0.000 0.973 156 F HN -0.045 nan 8.300 nan 0.000 0.480 157 V N -0.368 119.571 119.914 0.041 0.000 2.255 157 V HA -0.355 3.822 4.120 0.095 0.000 0.247 157 V C 2.496 178.353 176.094 -0.395 0.000 1.051 157 V CA 2.157 64.270 62.300 -0.311 0.000 1.018 157 V CB -1.263 30.298 31.823 -0.437 0.000 0.641 157 V HN 0.403 nan 8.190 nan 0.000 0.445 158 S N -0.272 115.268 115.700 -0.267 0.000 2.359 158 S HA -0.267 4.260 4.470 0.095 0.000 0.223 158 S C 2.091 176.544 174.600 -0.245 0.000 1.039 158 S CA 2.230 60.294 58.200 -0.227 0.000 1.042 158 S CB -0.603 62.502 63.200 -0.157 0.000 0.915 158 S HN 0.700 nan 8.310 nan 0.000 0.439 159 T N 1.973 116.375 114.554 -0.254 0.000 2.652 159 T HA -0.089 4.318 4.350 0.095 0.000 0.267 159 T C 1.912 176.439 174.700 -0.289 0.000 1.039 159 T CA 1.439 63.382 62.100 -0.261 0.000 1.153 159 T CB -0.493 68.208 68.868 -0.278 0.000 0.863 159 T HN 0.176 nan 8.240 nan 0.000 0.428 160 V N 1.379 121.058 119.914 -0.391 0.000 2.490 160 V HA -0.157 4.021 4.120 0.095 0.000 0.250 160 V C 2.397 178.370 176.094 -0.202 0.000 1.061 160 V CA 1.579 63.704 62.300 -0.292 0.000 1.064 160 V CB -0.578 31.086 31.823 -0.265 0.000 0.670 160 V HN 0.522 nan 8.190 nan 0.000 0.461 161 M N -0.961 118.410 119.600 -0.381 0.000 2.319 161 M HA -0.138 4.399 4.480 0.095 0.000 0.265 161 M C 2.062 178.177 176.300 -0.307 0.000 1.068 161 M CA 1.553 56.385 55.300 -0.780 0.000 1.118 161 M CB -0.344 31.646 32.600 -1.018 0.000 1.395 161 M HN 0.393 nan 8.290 nan 0.000 0.435 162 E N 0.401 120.501 120.200 -0.167 0.000 2.001 162 E HA -0.201 4.206 4.350 0.095 0.000 0.193 162 E C 2.025 178.656 176.600 0.051 0.000 0.994 162 E CA 1.182 57.566 56.400 -0.027 0.000 0.815 162 E CB -0.177 29.497 29.700 -0.044 0.000 0.770 162 E HN 0.517 nan 8.360 nan 0.000 0.453 163 Q N 0.364 120.171 119.800 0.012 0.000 2.173 163 Q HA -0.174 4.224 4.340 0.095 0.000 0.208 163 Q C 1.891 178.038 176.000 0.245 0.000 0.989 163 Q CA 1.099 56.950 55.803 0.081 0.000 0.872 163 Q CB -0.181 28.548 28.738 -0.016 0.000 0.909 163 Q HN 0.302 nan 8.270 nan 0.000 0.420 164 L N 0.563 121.952 121.223 0.276 0.000 2.645 164 L HA 0.119 4.517 4.340 0.095 0.000 0.234 164 L C 0.614 177.839 176.870 0.591 0.000 1.165 164 L CA -0.061 55.094 54.840 0.526 0.000 0.944 164 L CB -0.068 42.284 42.059 0.489 0.000 1.149 164 L HN 0.022 nan 8.230 nan 0.000 0.446 165 K N 1.543 122.210 120.400 0.445 0.000 2.174 165 K HA 0.418 4.795 4.320 0.095 0.000 0.275 165 K C -0.552 176.190 176.600 0.237 0.000 1.015 165 K CA -0.289 56.253 56.287 0.425 0.000 0.933 165 K CB 1.042 33.778 32.500 0.392 0.000 1.025 165 K HN -0.048 nan 8.250 nan 0.000 0.463 166 K N 0.730 121.242 120.400 0.186 0.000 2.533 166 K HA 0.183 4.561 4.320 0.095 0.000 0.272 166 K C 0.376 177.037 176.600 0.101 0.000 0.985 166 K CA -0.662 55.678 56.287 0.088 0.000 0.876 166 K CB 1.839 34.346 32.500 0.013 0.000 1.452 166 K HN 0.451 nan 8.250 nan 0.000 0.439 167 S N 0.733 116.470 115.700 0.061 0.000 2.419 167 S HA -0.081 4.447 4.470 0.095 0.000 0.233 167 S C 0.996 175.636 174.600 0.066 0.000 1.016 167 S CA 1.223 59.461 58.200 0.062 0.000 0.974 167 S CB 0.029 63.252 63.200 0.039 0.000 0.786 167 S HN 0.334 nan 8.310 nan 0.000 0.492 168 K N 1.314 121.743 120.400 0.049 0.000 2.358 168 K HA 0.198 4.575 4.320 0.095 0.000 0.197 168 K C 0.130 176.748 176.600 0.029 0.000 1.025 168 K CA 0.168 56.479 56.287 0.040 0.000 1.104 168 K CB 0.314 32.829 32.500 0.025 0.000 0.855 168 K HN 0.234 nan 8.250 nan 0.000 0.531 169 T N 1.905 116.478 114.554 0.031 0.000 2.910 169 T HA 0.458 4.865 4.350 0.095 0.000 0.293 169 T C 0.270 174.951 174.700 -0.031 0.000 1.015 169 T CA -0.211 61.836 62.100 -0.089 0.000 1.094 169 T CB 1.178 69.941 68.868 -0.176 0.000 0.968 169 T HN -0.035 nan 8.240 nan 0.000 0.521 170 L N 2.454 123.550 121.223 -0.213 0.000 2.422 170 L HA 0.663 5.061 4.340 0.095 0.000 0.264 170 L C -1.274 175.441 176.870 -0.259 0.000 0.984 170 L CA -0.968 53.878 54.840 0.011 0.000 0.819 170 L CB 1.787 43.990 42.059 0.239 0.000 1.330 170 L HN 0.559 nan 8.230 nan 0.000 0.410 171 F N 0.198 120.055 119.950 -0.155 0.000 2.563 171 F HA 0.662 5.246 4.527 0.095 0.000 0.316 171 F C 0.219 175.844 175.800 -0.292 0.000 1.076 171 F CA -0.638 57.296 58.000 -0.110 0.000 0.921 171 F CB 2.331 41.163 39.000 -0.280 0.000 1.209 171 F HN 0.298 nan 8.300 nan 0.000 0.462 172 S N 2.452 117.962 115.700 -0.317 0.000 2.549 172 S HA 0.825 5.353 4.470 0.095 0.000 0.280 172 S C -1.834 172.354 174.600 -0.687 0.000 1.109 172 S CA -0.580 57.105 58.200 -0.859 0.000 0.905 172 S CB 1.340 63.637 63.200 -1.504 0.000 1.081 172 S HN 0.708 nan 8.310 nan 0.000 0.477 173 L N 4.436 125.118 121.223 -0.901 0.000 2.431 173 L HA 0.739 5.136 4.340 0.095 0.000 0.266 173 L C -1.311 175.445 176.870 -0.191 0.000 0.978 173 L CA -0.602 53.950 54.840 -0.479 0.000 0.822 173 L CB 1.917 43.608 42.059 -0.612 0.000 1.310 173 L HN 0.898 nan 8.230 nan 0.000 0.409 174 M N 4.916 124.525 119.600 0.015 0.000 2.324 174 M HA 0.383 4.921 4.480 0.095 0.000 0.288 174 M C -1.742 174.713 176.300 0.257 0.000 1.097 174 M CA -0.424 54.938 55.300 0.104 0.000 0.928 174 M CB 2.154 34.797 32.600 0.071 0.000 1.648 174 M HN 0.671 nan 8.290 nan 0.000 0.460 175 Q N 3.956 123.929 119.800 0.288 0.000 2.309 175 Q HA 0.640 5.037 4.340 0.095 0.000 0.264 175 Q C -1.942 174.246 176.000 0.314 0.000 1.008 175 Q CA -0.772 55.224 55.803 0.323 0.000 0.853 175 Q CB 2.099 31.041 28.738 0.340 0.000 1.314 175 Q HN 0.716 nan 8.270 nan 0.000 0.448 176 Y N -0.165 120.238 120.300 0.171 0.000 2.605 176 Y HA 0.817 5.425 4.550 0.096 0.000 0.343 176 Y C -0.328 175.545 175.900 -0.045 0.000 1.036 176 Y CA -0.143 58.016 58.100 0.097 0.000 1.065 176 Y CB 1.847 40.526 38.460 0.365 0.000 1.288 176 Y HN 0.980 nan 8.280 nan 0.000 0.481 177 S N 0.101 115.674 115.700 -0.211 0.000 5.110 177 S HA 0.260 4.787 4.470 0.095 0.000 0.164 177 S C 0.168 174.527 174.600 -0.403 0.000 1.346 177 S CA -0.014 58.019 58.200 -0.278 0.000 1.007 177 S CB 0.411 63.438 63.200 -0.287 0.000 2.054 177 S HN 0.686 nan 8.310 nan 0.000 0.659 178 E N 1.111 120.963 120.200 -0.581 0.000 2.447 178 E HA 0.344 4.751 4.350 0.095 0.000 0.204 178 E C -0.112 176.067 176.600 -0.702 0.000 0.977 178 E CA 0.107 56.062 56.400 -0.741 0.000 0.950 178 E CB 0.580 29.963 29.700 -0.528 0.000 0.975 178 E HN 0.541 nan 8.360 nan 0.000 0.496 179 E N 0.011 119.766 120.200 -0.741 0.000 2.281 179 E HA 0.497 4.904 4.350 0.095 0.000 0.257 179 E C -1.013 175.005 176.600 -0.971 0.000 0.971 179 E CA -0.697 55.342 56.400 -0.601 0.000 0.839 179 E CB 1.449 30.994 29.700 -0.258 0.000 1.238 179 E HN -0.139 nan 8.360 nan 0.000 0.412 180 F N 0.559 120.527 119.950 0.029 0.000 2.617 180 F HA 0.350 4.935 4.527 0.096 0.000 0.325 180 F C -0.259 175.527 175.800 -0.024 0.000 1.179 180 F CA -0.996 57.029 58.000 0.041 0.000 0.965 180 F CB 1.276 40.308 39.000 0.054 0.000 1.232 180 F HN -0.023 nan 8.300 nan 0.000 0.461 181 R N 3.874 124.406 120.500 0.053 0.000 2.229 181 R HA 0.522 4.919 4.340 0.095 0.000 0.332 181 R C -0.672 175.467 176.300 -0.268 0.000 0.989 181 R CA -0.540 55.454 56.100 -0.177 0.000 0.842 181 R CB 1.614 31.674 30.300 -0.399 0.000 1.119 181 R HN 0.696 nan 8.270 nan 0.000 0.456 182 I N 4.720 125.168 120.570 -0.202 0.000 2.291 182 I HA 0.104 4.331 4.170 0.095 0.000 0.290 182 I C 1.483 177.492 176.117 -0.180 0.000 1.050 182 I CA -0.366 60.841 61.300 -0.154 0.000 1.245 182 I CB 0.728 38.679 38.000 -0.082 0.000 1.405 182 I HN 0.465 nan 8.210 nan 0.000 0.478 183 H N 6.334 125.426 119.070 0.038 0.000 2.333 183 H HA 0.037 4.650 4.556 0.094 0.000 0.302 183 H C -0.059 175.427 175.328 0.263 0.000 1.075 183 H CA 1.331 57.464 56.048 0.141 0.000 1.348 183 H CB 0.195 30.071 29.762 0.189 0.000 1.393 183 H HN 0.551 nan 8.280 nan 0.000 0.509 184 F N -0.511 119.507 119.950 0.114 0.000 2.628 184 F HA 0.456 5.041 4.527 0.097 0.000 0.309 184 F C -0.212 175.570 175.800 -0.029 0.000 1.108 184 F CA -1.419 56.623 58.000 0.070 0.000 0.971 184 F CB 0.965 40.038 39.000 0.123 0.000 1.279 184 F HN -0.151 nan 8.300 nan 0.000 0.441 185 T N -0.874 113.750 114.554 0.116 0.000 2.927 185 T HA 0.421 4.829 4.350 0.095 0.000 0.281 185 T C 0.601 175.335 174.700 0.055 0.000 0.998 185 T CA -0.352 61.717 62.100 -0.051 0.000 1.019 185 T CB 0.848 69.738 68.868 0.037 0.000 1.061 185 T HN 0.492 nan 8.240 nan 0.000 0.518 186 F N 1.413 121.437 119.950 0.123 0.000 2.115 186 F HA -0.025 4.559 4.527 0.095 0.000 0.300 186 F C 2.484 178.434 175.800 0.250 0.000 1.092 186 F CA 2.163 60.262 58.000 0.166 0.000 1.245 186 F CB -0.574 38.475 39.000 0.081 0.000 0.995 186 F HN 0.699 nan 8.300 nan 0.000 0.481 187 K N 0.138 120.755 120.400 0.361 0.000 2.400 187 K HA 0.003 4.380 4.320 0.095 0.000 0.194 187 K C 1.289 178.021 176.600 0.221 0.000 1.033 187 K CA 1.140 57.583 56.287 0.260 0.000 1.021 187 K CB -0.454 32.160 32.500 0.190 0.000 0.808 187 K HN 0.228 nan 8.250 nan 0.000 0.505 188 E N -0.191 120.157 120.200 0.247 0.000 2.318 188 E HA -0.029 4.379 4.350 0.095 0.000 0.193 188 E C 1.241 177.989 176.600 0.246 0.000 0.998 188 E CA 0.276 56.802 56.400 0.210 0.000 0.859 188 E CB -0.153 29.670 29.700 0.205 0.000 0.812 188 E HN 0.320 nan 8.360 nan 0.000 0.492 189 F N 2.986 123.070 119.950 0.224 0.000 2.075 189 F HA -0.182 4.404 4.527 0.100 0.000 0.297 189 F C 2.144 178.029 175.800 0.142 0.000 1.113 189 F CA 1.724 59.860 58.000 0.226 0.000 1.218 189 F CB -0.230 39.014 39.000 0.407 0.000 0.984 189 F HN -0.105 nan 8.300 nan 0.000 0.472 190 Q N -0.334 119.540 119.800 0.124 0.000 2.452 190 Q HA -0.036 4.361 4.340 0.095 0.000 0.214 190 Q C 0.536 176.505 176.000 -0.052 0.000 0.966 190 Q CA 0.673 56.450 55.803 -0.042 0.000 0.964 190 Q CB -0.601 28.195 28.738 0.096 0.000 0.992 190 Q HN 0.418 nan 8.270 nan 0.000 0.517 191 N N 0.477 119.148 118.700 -0.049 0.000 2.273 191 N HA 0.031 4.828 4.740 0.095 0.000 0.192 191 N C -0.473 174.986 175.510 -0.085 0.000 1.132 191 N CA 0.251 53.280 53.050 -0.035 0.000 0.887 191 N CB 0.730 39.224 38.487 0.012 0.000 1.048 191 N HN 0.224 nan 8.380 nan 0.000 0.490 192 N N 0.249 118.855 118.700 -0.157 0.000 3.029 192 N HA 0.105 4.902 4.740 0.095 0.000 0.198 192 N C -2.883 172.433 175.510 -0.323 0.000 1.444 192 N CA -0.874 52.068 53.050 -0.181 0.000 0.784 192 N CB 0.823 39.239 38.487 -0.118 0.000 1.539 192 N HN -0.159 nan 8.380 nan 0.000 0.582 193 P HA 0.047 nan 4.420 nan 0.000 0.272 193 P C -0.773 176.331 177.300 -0.326 0.000 1.542 193 P CA 0.374 62.988 63.100 -0.810 0.000 0.846 193 P CB -0.826 30.537 31.700 -0.563 0.000 1.782 194 N N 0.968 119.555 118.700 -0.189 0.000 2.682 194 N HA 0.239 5.037 4.740 0.095 0.000 0.252 194 N C -1.769 173.710 175.510 -0.052 0.000 1.081 194 N CA -2.342 50.665 53.050 -0.071 0.000 0.844 194 N CB 1.058 39.486 38.487 -0.098 0.000 1.167 194 N HN -0.181 nan 8.380 nan 0.000 0.523 195 P HA -0.300 nan 4.420 nan 0.000 0.214 195 P C 1.191 178.428 177.300 -0.106 0.000 1.164 195 P CA 1.466 64.544 63.100 -0.036 0.000 0.942 195 P CB 0.259 31.925 31.700 -0.056 0.000 0.791 196 R N -0.168 120.277 120.500 -0.091 0.000 2.134 196 R HA -0.158 4.239 4.340 0.095 0.000 0.248 196 R C 2.428 178.674 176.300 -0.090 0.000 1.143 196 R CA 2.357 58.404 56.100 -0.089 0.000 0.957 196 R CB -1.992 28.265 30.300 -0.070 0.000 0.867 196 R HN 0.436 nan 8.270 nan 0.000 0.441 197 S N 0.602 116.246 115.700 -0.095 0.000 2.377 197 S HA -0.001 4.526 4.470 0.095 0.000 0.223 197 S C 2.293 176.828 174.600 -0.108 0.000 1.030 197 S CA 0.589 58.736 58.200 -0.088 0.000 0.970 197 S CB -0.567 62.586 63.200 -0.078 0.000 0.830 197 S HN 0.211 nan 8.310 nan 0.000 0.473 198 L N 1.191 122.310 121.223 -0.175 0.000 2.131 198 L HA -0.029 4.368 4.340 0.095 0.000 0.210 198 L C 2.491 179.285 176.870 -0.127 0.000 1.092 198 L CA 0.851 55.539 54.840 -0.252 0.000 0.759 198 L CB -0.583 41.090 42.059 -0.643 0.000 0.903 198 L HN 0.268 nan 8.230 nan 0.000 0.435 199 V N -0.760 119.095 119.914 -0.097 0.000 2.788 199 V HA -0.136 4.041 4.120 0.095 0.000 0.251 199 V C 2.492 178.536 176.094 -0.084 0.000 1.068 199 V CA 0.842 63.105 62.300 -0.062 0.000 1.090 199 V CB -0.340 31.433 31.823 -0.083 0.000 0.710 199 V HN 0.354 nan 8.190 nan 0.000 0.467 200 K N 1.626 121.981 120.400 -0.074 0.000 2.015 200 K HA -0.195 4.182 4.320 0.095 0.000 0.216 200 K C -0.180 176.398 176.600 -0.037 0.000 1.052 200 K CA 2.622 58.875 56.287 -0.057 0.000 0.937 200 K CB -1.617 30.854 32.500 -0.049 0.000 0.719 200 K HN 0.414 nan 8.250 nan 0.000 0.446 201 P HA 0.020 nan 4.420 nan 0.000 0.237 201 P C 0.416 177.723 177.300 0.011 0.000 1.178 201 P CA 0.289 63.391 63.100 0.003 0.000 0.766 201 P CB -0.187 31.523 31.700 0.017 0.000 0.876 202 I N 1.851 122.397 120.570 -0.041 0.000 2.792 202 I HA -0.036 4.191 4.170 0.095 0.000 0.284 202 I C 0.993 177.188 176.117 0.129 0.000 1.166 202 I CA 0.457 61.707 61.300 -0.083 0.000 1.375 202 I CB -0.287 37.536 38.000 -0.295 0.000 1.421 202 I HN 0.041 nan 8.210 nan 0.000 0.544 203 T N 2.932 117.567 114.554 0.135 0.000 2.907 203 T HA 0.241 4.648 4.350 0.095 0.000 0.284 203 T C -0.232 174.446 174.700 -0.037 0.000 1.004 203 T CA -0.874 61.291 62.100 0.107 0.000 1.063 203 T CB 1.778 70.668 68.868 0.037 0.000 0.992 203 T HN 0.591 nan 8.240 nan 0.000 0.483 204 Q N 1.768 121.318 119.800 -0.417 0.000 2.289 204 Q HA 0.188 4.586 4.340 0.095 0.000 0.273 204 Q C 0.586 176.350 176.000 -0.395 0.000 1.029 204 Q CA -0.326 54.963 55.803 -0.857 0.000 0.896 204 Q CB 0.462 28.418 28.738 -1.302 0.000 1.182 204 Q HN 0.804 nan 8.270 nan 0.000 0.385 205 L N 4.376 125.418 121.223 -0.303 0.000 2.313 205 L HA -0.071 4.327 4.340 0.095 0.000 0.214 205 L C 1.015 177.764 176.870 -0.202 0.000 1.119 205 L CA 0.354 55.077 54.840 -0.196 0.000 0.809 205 L CB -0.176 41.791 42.059 -0.154 0.000 0.933 205 L HN 0.892 nan 8.230 nan 0.000 0.449 206 L N -0.879 120.204 121.223 -0.232 0.000 4.429 206 L HA -0.263 4.134 4.340 0.095 0.000 0.422 206 L C 1.213 177.989 176.870 -0.157 0.000 1.149 206 L CA 0.124 54.851 54.840 -0.189 0.000 0.972 206 L CB -2.290 39.675 42.059 -0.158 0.000 2.059 206 L HN 0.448 nan 8.230 nan 0.000 0.870 207 G N 0.383 109.076 108.800 -0.178 0.000 3.022 207 G HA2 0.409 4.427 3.960 0.095 0.000 0.157 207 G HA3 0.409 4.427 3.960 0.095 0.000 0.157 207 G C 0.384 175.217 174.900 -0.111 0.000 1.691 207 G CA 0.451 45.452 45.100 -0.164 0.000 1.079 207 G HN 0.417 nan 8.290 nan 0.000 0.549 208 R N -2.279 118.155 120.500 -0.110 0.000 2.950 208 R HA 0.528 4.925 4.340 0.095 0.000 0.253 208 R C -1.311 175.034 176.300 0.074 0.000 1.168 208 R CA -0.572 55.552 56.100 0.039 0.000 1.014 208 R CB 0.524 30.932 30.300 0.180 0.000 1.228 208 R HN 0.238 nan 8.270 nan 0.000 0.487 209 T N 2.078 116.807 114.554 0.292 0.000 3.162 209 T HA 0.181 4.588 4.350 0.095 0.000 0.316 209 T C -0.913 174.191 174.700 0.673 0.000 1.182 209 T CA -0.295 62.069 62.100 0.440 0.000 1.015 209 T CB -0.470 68.629 68.868 0.386 0.000 1.089 209 T HN 0.350 nan 8.240 nan 0.000 0.646 210 H N 1.811 121.150 119.070 0.449 0.000 2.565 210 H HA 0.280 4.893 4.556 0.095 0.000 0.231 210 H C 1.456 176.951 175.328 0.279 0.000 1.692 210 H CA -0.963 55.299 56.048 0.357 0.000 1.269 210 H CB -0.038 29.954 29.762 0.383 0.000 1.615 210 H HN 0.399 nan 8.280 nan 0.000 0.554 211 T N -0.169 114.520 114.554 0.225 0.000 2.812 211 T HA -0.112 4.296 4.350 0.095 0.000 0.264 211 T C 2.300 176.934 174.700 -0.110 0.000 1.042 211 T CA 1.249 63.251 62.100 -0.164 0.000 1.140 211 T CB 0.134 69.159 68.868 0.262 0.000 0.870 211 T HN 0.601 nan 8.240 nan 0.000 0.445 212 A N 1.503 124.257 122.820 -0.110 0.000 1.898 212 A HA -0.099 4.279 4.320 0.095 0.000 0.216 212 A C 2.535 180.046 177.584 -0.122 0.000 1.181 212 A CA 1.895 53.841 52.037 -0.153 0.000 0.620 212 A CB -1.251 17.523 19.000 -0.376 0.000 0.819 212 A HN 0.450 nan 8.150 nan 0.000 0.442 213 T N -0.205 114.278 114.554 -0.118 0.000 2.881 213 T HA -0.029 4.379 4.350 0.095 0.000 0.270 213 T C 1.851 176.325 174.700 -0.377 0.000 1.068 213 T CA 1.301 63.271 62.100 -0.216 0.000 1.131 213 T CB -0.422 68.361 68.868 -0.142 0.000 0.871 213 T HN 0.588 nan 8.240 nan 0.000 0.479 214 G N 1.387 110.027 108.800 -0.265 0.000 2.394 214 G HA2 -0.079 3.939 3.960 0.095 0.000 0.214 214 G HA3 -0.079 3.939 3.960 0.095 0.000 0.214 214 G C 1.505 176.312 174.900 -0.154 0.000 1.176 214 G CA 0.298 45.252 45.100 -0.244 0.000 0.786 214 G HN 0.481 nan 8.290 nan 0.000 0.533 215 I N 0.339 120.843 120.570 -0.110 0.000 2.163 215 I HA -0.206 4.022 4.170 0.095 0.000 0.243 215 I C 2.831 178.937 176.117 -0.018 0.000 1.085 215 I CA 1.384 62.676 61.300 -0.014 0.000 1.347 215 I CB -0.252 37.776 38.000 0.046 0.000 1.044 215 I HN 0.096 nan 8.210 nan 0.000 0.408 216 R N 1.730 122.189 120.500 -0.069 0.000 2.103 216 R HA -0.216 4.181 4.340 0.095 0.000 0.234 216 R C 2.218 178.477 176.300 -0.067 0.000 1.132 216 R CA 1.954 58.012 56.100 -0.071 0.000 0.925 216 R CB -0.294 29.935 30.300 -0.118 0.000 0.842 216 R HN 0.228 nan 8.270 nan 0.000 0.430 217 K N -0.554 119.764 120.400 -0.136 0.000 2.032 217 K HA -0.137 4.240 4.320 0.095 0.000 0.209 217 K C 2.042 178.614 176.600 -0.046 0.000 1.048 217 K CA 1.762 57.977 56.287 -0.119 0.000 0.927 217 K CB -0.348 32.025 32.500 -0.213 0.000 0.712 217 K HN 0.022 nan 8.250 nan 0.000 0.441 218 V N 1.272 121.173 119.914 -0.022 0.000 2.231 218 V HA -0.295 3.882 4.120 0.095 0.000 0.250 218 V C 2.321 178.492 176.094 0.129 0.000 1.058 218 V CA 1.981 64.294 62.300 0.022 0.000 1.022 218 V CB -0.555 31.322 31.823 0.090 0.000 0.640 218 V HN 0.115 nan 8.190 nan 0.000 0.445 219 V N -0.240 119.788 119.914 0.191 0.000 2.407 219 V HA -0.241 3.936 4.120 0.095 0.000 0.248 219 V C 2.505 178.697 176.094 0.164 0.000 1.055 219 V CA 2.160 64.606 62.300 0.244 0.000 1.049 219 V CB -0.834 31.065 31.823 0.127 0.000 0.662 219 V HN 0.487 nan 8.190 nan 0.000 0.455 220 R N -0.523 120.021 120.500 0.074 0.000 2.112 220 R HA 0.016 4.413 4.340 0.095 0.000 0.216 220 R C 2.209 178.535 176.300 0.044 0.000 1.080 220 R CA 1.062 57.189 56.100 0.045 0.000 0.996 220 R CB -0.034 30.270 30.300 0.007 0.000 0.902 220 R HN 0.601 nan 8.270 nan 0.000 0.449 221 E N 0.542 120.755 120.200 0.021 0.000 2.110 221 E HA 0.040 4.447 4.350 0.095 0.000 0.193 221 E C 2.111 178.710 176.600 -0.001 0.000 0.950 221 E CA 0.354 56.757 56.400 0.005 0.000 0.840 221 E CB 0.153 29.838 29.700 -0.025 0.000 0.809 221 E HN 0.130 nan 8.360 nan 0.000 0.465 222 L N 0.233 121.417 121.223 -0.065 0.000 2.056 222 L HA -0.063 4.334 4.340 0.095 0.000 0.207 222 L C 1.329 178.170 176.870 -0.048 0.000 1.078 222 L CA 0.934 55.668 54.840 -0.177 0.000 0.749 222 L CB -0.202 41.603 42.059 -0.423 0.000 0.901 222 L HN 0.063 nan 8.230 nan 0.000 0.433 223 F N 0.219 120.296 119.950 0.213 0.000 2.873 223 F HA 0.168 4.765 4.527 0.117 0.000 0.289 223 F C 0.705 176.567 175.800 0.103 0.000 1.206 223 F CA -0.447 57.664 58.000 0.185 0.000 1.401 223 F CB -0.752 38.320 39.000 0.119 0.000 0.996 223 F HN 0.030 nan 8.300 nan 0.000 0.511 224 N N 1.307 120.134 118.700 0.211 0.000 2.400 224 N HA 0.165 4.963 4.740 0.095 0.000 0.288 224 N C 1.207 176.795 175.510 0.129 0.000 1.024 224 N CA -0.262 52.870 53.050 0.136 0.000 0.894 224 N CB 1.138 39.681 38.487 0.093 0.000 1.173 224 N HN 0.341 nan 8.380 nan 0.000 0.487 225 I N 2.644 123.272 120.570 0.096 0.000 2.194 225 I HA -0.300 3.927 4.170 0.095 0.000 0.246 225 I C 1.750 177.916 176.117 0.081 0.000 1.093 225 I CA 1.877 63.223 61.300 0.078 0.000 1.355 225 I CB -0.082 37.948 38.000 0.051 0.000 1.046 225 I HN 0.754 nan 8.210 nan 0.000 0.413 226 T N -1.389 113.209 114.554 0.073 0.000 2.962 226 T HA -0.088 4.319 4.350 0.095 0.000 0.270 226 T C 1.273 176.024 174.700 0.085 0.000 1.088 226 T CA 1.037 63.177 62.100 0.068 0.000 1.127 226 T CB -0.493 68.406 68.868 0.051 0.000 0.883 226 T HN 0.339 nan 8.240 nan 0.000 0.493 227 N N 1.283 120.047 118.700 0.107 0.000 2.327 227 N HA 0.296 5.094 4.740 0.095 0.000 0.231 227 N C 1.367 177.006 175.510 0.215 0.000 1.130 227 N CA 0.593 53.719 53.050 0.127 0.000 0.845 227 N CB 0.282 38.818 38.487 0.083 0.000 1.073 227 N HN 0.700 nan 8.380 nan 0.000 0.496 228 G N 0.089 109.000 108.800 0.184 0.000 2.184 228 G HA2 -0.311 3.706 3.960 0.095 0.000 0.264 228 G HA3 -0.311 3.706 3.960 0.095 0.000 0.264 228 G C 0.384 175.377 174.900 0.155 0.000 0.975 228 G CA 0.229 45.447 45.100 0.196 0.000 0.642 228 G HN 0.629 nan 8.290 nan 0.000 0.536 229 A N 0.158 123.066 122.820 0.147 0.000 2.511 229 A HA 0.612 4.989 4.320 0.095 0.000 0.242 229 A C 0.794 178.368 177.584 -0.017 0.000 1.069 229 A CA 0.401 52.431 52.037 -0.012 0.000 0.763 229 A CB 0.177 19.254 19.000 0.128 0.000 1.001 229 A HN 0.550 nan 8.150 nan 0.000 0.498 230 R N 1.881 122.332 120.500 -0.082 0.000 2.265 230 R HA 0.206 4.604 4.340 0.095 0.000 0.319 230 R C 1.135 177.405 176.300 -0.050 0.000 1.006 230 R CA -0.493 55.575 56.100 -0.053 0.000 0.880 230 R CB 1.332 31.593 30.300 -0.065 0.000 1.077 230 R HN 0.930 nan 8.270 nan 0.000 0.454 231 K N 2.328 122.707 120.400 -0.035 0.000 2.034 231 K HA -0.207 4.170 4.320 0.095 0.000 0.214 231 K C 0.564 177.120 176.600 -0.073 0.000 1.051 231 K CA 1.613 57.874 56.287 -0.043 0.000 0.931 231 K CB 0.131 32.614 32.500 -0.029 0.000 0.715 231 K HN 0.505 nan 8.250 nan 0.000 0.446 232 N N 0.307 118.963 118.700 -0.074 0.000 2.313 232 N HA 0.068 4.865 4.740 0.095 0.000 0.207 232 N C -0.438 174.992 175.510 -0.133 0.000 1.141 232 N CA 0.149 53.136 53.050 -0.105 0.000 0.830 232 N CB 0.747 39.187 38.487 -0.079 0.000 1.008 232 N HN 0.189 nan 8.380 nan 0.000 0.481 233 A N 0.295 123.047 122.820 -0.114 0.000 2.271 233 A HA 0.541 4.918 4.320 0.095 0.000 0.288 233 A C -0.044 177.457 177.584 -0.138 0.000 1.094 233 A CA -0.392 51.596 52.037 -0.082 0.000 0.828 233 A CB 0.361 19.321 19.000 -0.067 0.000 1.091 233 A HN 0.059 nan 8.150 nan 0.000 0.493 234 F N 0.375 120.289 119.950 -0.061 0.000 2.403 234 F HA 0.372 4.904 4.527 0.008 0.000 0.320 234 F C 0.851 176.599 175.800 -0.086 0.000 1.176 234 F CA 0.657 58.622 58.000 -0.058 0.000 1.206 234 F CB 0.932 39.920 39.000 -0.019 0.000 1.235 234 F HN 0.251 nan 8.300 nan 0.000 0.565 235 K N 2.959 123.414 120.400 0.090 0.000 2.616 235 K HA 0.435 4.812 4.320 0.095 0.000 0.241 235 K C -1.471 175.115 176.600 -0.025 0.000 0.961 235 K CA -0.388 55.805 56.287 -0.156 0.000 0.942 235 K CB 1.658 33.773 32.500 -0.642 0.000 1.153 235 K HN 0.299 nan 8.250 nan 0.000 0.452 236 I N 2.466 123.131 120.570 0.158 0.000 2.562 236 I HA 0.478 4.705 4.170 0.095 0.000 0.301 236 I C -0.640 175.636 176.117 0.266 0.000 1.003 236 I CA -0.977 60.445 61.300 0.204 0.000 1.127 236 I CB 1.625 39.744 38.000 0.200 0.000 1.304 236 I HN 0.386 nan 8.210 nan 0.000 0.446 237 L N 6.441 127.804 121.223 0.233 0.000 2.431 237 L HA 0.758 5.155 4.340 0.095 0.000 0.266 237 L C -1.441 175.503 176.870 0.125 0.000 0.978 237 L CA -0.447 54.514 54.840 0.202 0.000 0.822 237 L CB 2.098 44.303 42.059 0.244 0.000 1.310 237 L HN 0.307 nan 8.230 nan 0.000 0.409 238 V N 5.225 125.112 119.914 -0.044 0.000 2.378 238 V HA 0.552 4.729 4.120 0.095 0.000 0.288 238 V C -0.367 175.773 176.094 0.077 0.000 1.016 238 V CA -0.732 61.542 62.300 -0.043 0.000 0.840 238 V CB 1.534 33.126 31.823 -0.384 0.000 0.994 238 V HN 0.525 nan 8.190 nan 0.000 0.431 239 V N 6.510 126.499 119.914 0.125 0.000 2.427 239 V HA 0.547 4.724 4.120 0.095 0.000 0.286 239 V C -0.165 176.017 176.094 0.146 0.000 1.034 239 V CA -0.342 62.056 62.300 0.163 0.000 0.893 239 V CB 1.594 33.498 31.823 0.135 0.000 0.982 239 V HN 0.718 nan 8.190 nan 0.000 0.452 240 I N 3.963 124.649 120.570 0.194 0.000 2.447 240 I HA 0.638 4.865 4.170 0.095 0.000 0.287 240 I C -0.301 175.920 176.117 0.173 0.000 1.023 240 I CA -0.198 61.169 61.300 0.111 0.000 1.083 240 I CB 2.168 40.212 38.000 0.074 0.000 1.245 240 I HN 0.654 nan 8.210 nan 0.000 0.434 241 T N 2.668 117.300 114.554 0.131 0.000 2.982 241 T HA 0.195 4.603 4.350 0.095 0.000 0.321 241 T C -0.551 174.312 174.700 0.271 0.000 1.229 241 T CA -0.649 61.586 62.100 0.225 0.000 1.044 241 T CB 1.420 70.498 68.868 0.350 0.000 1.184 241 T HN 0.755 nan 8.240 nan 0.000 0.477 242 D N 2.009 122.598 120.400 0.315 0.000 2.395 242 D HA 0.380 5.077 4.640 0.095 0.000 0.226 242 D C 0.651 177.132 176.300 0.301 0.000 1.146 242 D CA -0.180 54.016 54.000 0.327 0.000 0.830 242 D CB 0.076 41.080 40.800 0.340 0.000 0.958 242 D HN 0.812 nan 8.370 nan 0.000 0.501 243 G N -0.536 108.520 108.800 0.428 0.000 2.576 243 G HA2 0.301 4.318 3.960 0.095 0.000 0.290 243 G HA3 0.301 4.318 3.960 0.095 0.000 0.290 243 G C -1.355 173.745 174.900 0.334 0.000 1.442 243 G CA -0.938 44.266 45.100 0.173 0.000 0.792 243 G HN 0.029 nan 8.290 nan 0.000 0.491 244 E N 0.500 120.727 120.200 0.045 0.000 2.392 244 E HA 0.173 4.581 4.350 0.095 0.000 0.264 244 E C 0.235 177.011 176.600 0.293 0.000 1.024 244 E CA -0.201 56.299 56.400 0.168 0.000 0.903 244 E CB 1.343 31.055 29.700 0.019 0.000 0.963 244 E HN 0.467 nan 8.360 nan 0.000 0.432 245 K N 2.691 123.299 120.400 0.347 0.000 2.448 245 K HA 0.079 4.457 4.320 0.095 0.000 0.278 245 K C -1.193 175.601 176.600 0.324 0.000 1.009 245 K CA 0.164 56.641 56.287 0.316 0.000 0.995 245 K CB 0.334 32.950 32.500 0.192 0.000 0.917 245 K HN 0.410 nan 8.250 nan 0.000 0.481 246 F N 2.801 122.838 119.950 0.144 0.000 2.607 246 F HA 0.357 4.941 4.527 0.094 0.000 0.322 246 F C 0.160 176.024 175.800 0.106 0.000 1.176 246 F CA 0.189 58.252 58.000 0.104 0.000 0.977 246 F CB 1.746 40.809 39.000 0.103 0.000 1.242 246 F HN 0.773 nan 8.300 nan 0.000 0.465 247 G N 3.945 112.336 108.800 -0.682 0.000 2.338 247 G HA2 -0.253 3.765 3.960 0.095 0.000 0.296 247 G HA3 -0.253 3.765 3.960 0.095 0.000 0.296 247 G C -0.890 173.664 174.900 -0.576 0.000 1.040 247 G CA 0.487 45.214 45.100 -0.622 0.000 1.004 247 G HN 0.857 nan 8.290 nan 0.000 0.509 248 D N -0.239 119.856 120.400 -0.508 0.000 2.303 248 D HA 0.528 5.225 4.640 0.095 0.000 0.236 248 D C -0.119 175.986 176.300 -0.325 0.000 1.068 248 D CA -2.246 51.408 54.000 -0.578 0.000 0.830 248 D CB 1.413 41.970 40.800 -0.405 0.000 1.109 248 D HN 0.036 nan 8.370 nan 0.000 0.496 249 P HA -0.073 nan 4.420 nan 0.000 0.218 249 P C 0.159 177.371 177.300 -0.146 0.000 1.148 249 P CA 0.576 63.580 63.100 -0.161 0.000 0.822 249 P CB 0.267 31.902 31.700 -0.108 0.000 0.784 250 L N -0.918 120.205 121.223 -0.166 0.000 2.399 250 L HA 0.553 4.950 4.340 0.095 0.000 0.265 250 L C 1.213 177.955 176.870 -0.214 0.000 1.089 250 L CA -0.173 54.571 54.840 -0.159 0.000 0.802 250 L CB 0.466 42.441 42.059 -0.140 0.000 1.180 250 L HN -0.103 nan 8.230 nan 0.000 0.454 251 G N -0.731 107.959 108.800 -0.182 0.000 2.489 251 G HA2 0.379 4.396 3.960 0.095 0.000 0.327 251 G HA3 0.379 4.396 3.960 0.095 0.000 0.327 251 G C -0.253 174.521 174.900 -0.211 0.000 1.189 251 G CA -0.237 44.736 45.100 -0.212 0.000 0.962 251 G HN 0.502 nan 8.290 nan 0.000 0.486 252 Y N -0.300 119.994 120.300 -0.010 0.000 2.497 252 Y HA -0.009 4.600 4.550 0.099 0.000 0.292 252 Y C 2.547 178.435 175.900 -0.019 0.000 1.137 252 Y CA 0.950 59.043 58.100 -0.013 0.000 1.285 252 Y CB 0.074 38.532 38.460 -0.003 0.000 0.991 252 Y HN 0.524 nan 8.280 nan 0.000 0.556 253 E N -0.312 119.941 120.200 0.088 0.000 2.338 253 E HA -0.122 4.285 4.350 0.095 0.000 0.197 253 E C 1.101 177.711 176.600 0.017 0.000 1.007 253 E CA 1.185 57.613 56.400 0.046 0.000 0.849 253 E CB -0.129 29.586 29.700 0.025 0.000 0.774 253 E HN 0.430 nan 8.360 nan 0.000 0.506 254 D N -0.901 119.498 120.400 -0.001 0.000 2.389 254 D HA -0.003 4.695 4.640 0.095 0.000 0.206 254 D C 1.656 177.951 176.300 -0.009 0.000 1.055 254 D CA 0.604 54.594 54.000 -0.016 0.000 0.856 254 D CB 0.837 41.611 40.800 -0.042 0.000 0.957 254 D HN 0.254 nan 8.370 nan 0.000 0.509 255 V N -2.033 117.889 119.914 0.014 0.000 3.013 255 V HA 0.050 4.227 4.120 0.095 0.000 0.238 255 V C 2.092 178.207 176.094 0.035 0.000 1.161 255 V CA -0.053 62.261 62.300 0.024 0.000 1.170 255 V CB -0.071 31.773 31.823 0.034 0.000 0.917 255 V HN -0.148 nan 8.190 nan 0.000 0.478 256 I N 1.541 122.147 120.570 0.060 0.000 2.113 256 I HA -0.147 4.080 4.170 0.095 0.000 0.242 256 I C 0.301 176.416 176.117 -0.004 0.000 1.064 256 I CA 2.326 63.642 61.300 0.026 0.000 1.320 256 I CB -2.752 35.261 38.000 0.022 0.000 1.028 256 I HN 0.343 nan 8.210 nan 0.000 0.406 257 P HA -0.157 nan 4.420 nan 0.000 0.215 257 P C 1.580 178.870 177.300 -0.018 0.000 1.157 257 P CA 1.487 64.578 63.100 -0.014 0.000 0.868 257 P CB -0.074 31.620 31.700 -0.010 0.000 0.788 258 E N -0.386 119.807 120.200 -0.011 0.000 2.110 258 E HA -0.160 4.247 4.350 0.095 0.000 0.193 258 E C 2.096 178.685 176.600 -0.019 0.000 0.988 258 E CA 1.184 57.577 56.400 -0.012 0.000 0.804 258 E CB -0.592 29.105 29.700 -0.004 0.000 0.745 258 E HN 0.165 nan 8.360 nan 0.000 0.458 259 A N 1.814 124.624 122.820 -0.017 0.000 1.933 259 A HA -0.225 4.152 4.320 0.095 0.000 0.218 259 A C 1.724 179.270 177.584 -0.065 0.000 1.175 259 A CA 1.662 53.678 52.037 -0.034 0.000 0.628 259 A CB -0.263 18.725 19.000 -0.020 0.000 0.814 259 A HN 0.132 nan 8.150 nan 0.000 0.444 260 D N 0.070 120.436 120.400 -0.057 0.000 2.077 260 D HA -0.174 4.523 4.640 0.095 0.000 0.196 260 D C 2.176 178.437 176.300 -0.066 0.000 0.986 260 D CA 1.694 55.654 54.000 -0.067 0.000 0.829 260 D CB -0.527 40.236 40.800 -0.060 0.000 0.983 260 D HN 0.685 nan 8.370 nan 0.000 0.453 261 R N 1.181 121.650 120.500 -0.052 0.000 2.153 261 R HA -0.144 4.253 4.340 0.095 0.000 0.252 261 R C 1.388 177.651 176.300 -0.062 0.000 1.158 261 R CA 1.214 57.284 56.100 -0.049 0.000 0.975 261 R CB -0.429 29.850 30.300 -0.036 0.000 0.871 261 R HN 0.073 nan 8.270 nan 0.000 0.450 262 E N 0.414 120.571 120.200 -0.072 0.000 2.476 262 E HA 0.077 4.485 4.350 0.095 0.000 0.191 262 E C 0.696 177.207 176.600 -0.149 0.000 1.064 262 E CA 0.638 56.980 56.400 -0.096 0.000 0.866 262 E CB 0.474 30.128 29.700 -0.078 0.000 0.952 262 E HN 0.641 nan 8.360 nan 0.000 0.492 263 G N 1.291 110.012 108.800 -0.132 0.000 2.295 263 G HA2 -0.277 3.740 3.960 0.095 0.000 0.287 263 G HA3 -0.277 3.740 3.960 0.095 0.000 0.287 263 G C 0.252 175.053 174.900 -0.165 0.000 1.055 263 G CA 0.381 45.400 45.100 -0.134 0.000 0.922 263 G HN 0.163 nan 8.290 nan 0.000 0.503 264 V N 1.538 121.339 119.914 -0.189 0.000 2.385 264 V HA 0.371 4.549 4.120 0.095 0.000 0.269 264 V C 1.050 177.073 176.094 -0.119 0.000 1.043 264 V CA -0.444 61.723 62.300 -0.222 0.000 0.906 264 V CB 1.119 32.783 31.823 -0.265 0.000 0.995 264 V HN 0.364 nan 8.190 nan 0.000 0.467 265 I N 6.503 127.037 120.570 -0.061 0.000 2.337 265 I HA 0.400 4.627 4.170 0.095 0.000 0.291 265 I C 0.437 176.555 176.117 0.001 0.000 1.046 265 I CA -0.170 61.109 61.300 -0.035 0.000 1.324 265 I CB 0.453 38.501 38.000 0.078 0.000 1.409 265 I HN 0.495 nan 8.210 nan 0.000 0.494 266 R N 5.964 126.390 120.500 -0.123 0.000 2.387 266 R HA 0.557 4.954 4.340 0.095 0.000 0.314 266 R C -1.503 174.706 176.300 -0.152 0.000 0.958 266 R CA -0.687 55.373 56.100 -0.067 0.000 0.846 266 R CB 1.449 31.693 30.300 -0.092 0.000 1.147 266 R HN 0.409 nan 8.270 nan 0.000 0.447 267 Y N 1.038 121.407 120.300 0.116 0.000 2.393 267 Y HA 0.454 5.066 4.550 0.103 0.000 0.341 267 Y C -0.018 175.937 175.900 0.092 0.000 0.988 267 Y CA -0.930 57.266 58.100 0.159 0.000 1.078 267 Y CB 1.981 40.536 38.460 0.159 0.000 1.203 267 Y HN 0.183 nan 8.280 nan 0.000 0.453 268 V N 4.886 124.936 119.914 0.226 0.000 2.555 268 V HA 0.507 4.684 4.120 0.095 0.000 0.302 268 V C -0.431 175.736 176.094 0.121 0.000 1.038 268 V CA -0.948 61.410 62.300 0.096 0.000 0.887 268 V CB 1.983 33.787 31.823 -0.031 0.000 0.991 268 V HN 0.577 nan 8.190 nan 0.000 0.434 269 I N 3.225 123.807 120.570 0.021 0.000 2.439 269 I HA 0.579 4.806 4.170 0.095 0.000 0.285 269 I C 0.427 176.449 176.117 -0.158 0.000 1.021 269 I CA -0.334 60.942 61.300 -0.040 0.000 1.091 269 I CB 1.954 39.885 38.000 -0.116 0.000 1.242 269 I HN 0.755 nan 8.210 nan 0.000 0.439 270 G N 6.307 114.966 108.800 -0.235 0.000 2.603 270 G HA2 0.547 4.564 3.960 0.095 0.000 0.324 270 G HA3 0.547 4.564 3.960 0.095 0.000 0.324 270 G C -0.564 174.246 174.900 -0.150 0.000 1.178 270 G CA -0.304 44.554 45.100 -0.403 0.000 1.023 270 G HN 0.318 nan 8.290 nan 0.000 0.482 271 V N 2.348 122.181 119.914 -0.135 0.000 2.509 271 V HA 0.859 5.037 4.120 0.095 0.000 0.284 271 V C 1.057 177.118 176.094 -0.054 0.000 1.047 271 V CA 0.953 63.107 62.300 -0.243 0.000 0.952 271 V CB 0.400 31.767 31.823 -0.759 0.000 0.988 271 V HN 1.510 nan 8.190 nan 0.000 0.469 272 G N 4.194 112.970 108.800 -0.041 0.000 2.631 272 G HA2 -0.142 3.876 3.960 0.095 0.000 0.504 272 G HA3 -0.142 3.876 3.960 0.095 0.000 0.504 272 G C -0.142 174.801 174.900 0.071 0.000 1.306 272 G CA -0.134 44.988 45.100 0.037 0.000 0.897 272 G HN 0.592 nan 8.290 nan 0.000 0.520 273 D N 0.516 120.938 120.400 0.037 0.000 2.338 273 D HA 0.318 5.015 4.640 0.095 0.000 0.239 273 D C 2.159 178.433 176.300 -0.043 0.000 1.095 273 D CA 1.201 55.208 54.000 0.011 0.000 0.888 273 D CB 0.032 40.836 40.800 0.006 0.000 0.899 273 D HN 0.766 nan 8.370 nan 0.000 0.525 274 A N -0.258 122.498 122.820 -0.106 0.000 1.935 274 A HA -0.014 4.363 4.320 0.095 0.000 0.214 274 A C 0.956 178.258 177.584 -0.470 0.000 1.178 274 A CA 0.341 52.176 52.037 -0.337 0.000 0.640 274 A CB -0.266 18.430 19.000 -0.506 0.000 0.825 274 A HN 0.109 nan 8.150 nan 0.000 0.447 275 F N 1.148 121.106 119.950 0.014 0.000 2.894 275 F HA 0.231 4.818 4.527 0.101 0.000 0.310 275 F C 1.673 177.477 175.800 0.006 0.000 1.204 275 F CA -0.404 57.604 58.000 0.013 0.000 1.290 275 F CB 0.482 39.489 39.000 0.011 0.000 1.317 275 F HN 0.220 nan 8.300 nan 0.000 0.545 276 R N -0.584 119.954 120.500 0.064 0.000 2.334 276 R HA 0.176 4.574 4.340 0.095 0.000 0.216 276 R C -0.061 176.263 176.300 0.040 0.000 0.905 276 R CA 0.260 56.387 56.100 0.045 0.000 1.064 276 R CB -0.926 29.378 30.300 0.007 0.000 1.046 276 R HN 0.314 nan 8.270 nan 0.000 0.508 277 S N -0.789 114.940 115.700 0.048 0.000 2.599 277 S HA 0.255 4.783 4.470 0.095 0.000 0.287 277 S C 0.381 175.012 174.600 0.052 0.000 1.105 277 S CA -0.884 57.339 58.200 0.039 0.000 0.899 277 S CB 2.270 65.481 63.200 0.019 0.000 1.100 277 S HN 0.178 nan 8.310 nan 0.000 0.482 278 E N 0.237 120.459 120.200 0.036 0.000 2.526 278 E HA -0.089 4.319 4.350 0.095 0.000 0.205 278 E C 0.815 177.437 176.600 0.036 0.000 1.104 278 E CA 0.870 57.289 56.400 0.032 0.000 0.899 278 E CB -0.090 29.623 29.700 0.021 0.000 0.838 278 E HN 0.600 nan 8.360 nan 0.000 0.564 279 K N -1.232 119.195 120.400 0.046 0.000 2.509 279 K HA 0.034 4.411 4.320 0.095 0.000 0.205 279 K C 2.180 178.828 176.600 0.079 0.000 1.336 279 K CA 0.676 56.993 56.287 0.051 0.000 0.912 279 K CB 0.105 32.627 32.500 0.037 0.000 1.568 279 K HN 0.033 nan 8.250 nan 0.000 0.475 280 S N 2.576 118.325 115.700 0.082 0.000 2.402 280 S HA -0.154 4.373 4.470 0.095 0.000 0.229 280 S C 2.040 176.832 174.600 0.320 0.000 1.021 280 S CA 0.903 59.180 58.200 0.127 0.000 0.974 280 S CB -0.465 62.711 63.200 -0.040 0.000 0.800 280 S HN 0.286 nan 8.310 nan 0.000 0.484 281 R N 1.004 121.667 120.500 0.272 0.000 2.193 281 R HA -0.028 4.369 4.340 0.095 0.000 0.229 281 R C 2.073 178.443 176.300 0.118 0.000 1.110 281 R CA 1.404 57.645 56.100 0.235 0.000 0.988 281 R CB -0.604 29.776 30.300 0.133 0.000 0.871 281 R HN 0.448 nan 8.270 nan 0.000 0.458 282 Q N 1.822 121.684 119.800 0.104 0.000 2.508 282 Q HA -0.145 4.252 4.340 0.095 0.000 0.214 282 Q C 1.609 177.638 176.000 0.049 0.000 0.979 282 Q CA 1.563 57.399 55.803 0.056 0.000 0.911 282 Q CB 0.061 28.829 28.738 0.050 0.000 0.969 282 Q HN 0.682 nan 8.270 nan 0.000 0.504 283 E N -0.959 119.304 120.200 0.105 0.000 2.086 283 E HA -0.071 4.336 4.350 0.095 0.000 0.190 283 E C 1.585 178.131 176.600 -0.091 0.000 0.975 283 E CA 0.536 56.986 56.400 0.082 0.000 0.813 283 E CB -0.043 29.828 29.700 0.284 0.000 0.768 283 E HN 0.457 nan 8.360 nan 0.000 0.457 284 L N 1.337 122.512 121.223 -0.082 0.000 2.012 284 L HA -0.222 4.175 4.340 0.095 0.000 0.210 284 L C 2.229 179.009 176.870 -0.151 0.000 1.073 284 L CA 1.297 56.030 54.840 -0.179 0.000 0.748 284 L CB -0.639 41.296 42.059 -0.207 0.000 0.891 284 L HN 0.241 nan 8.230 nan 0.000 0.431 285 N N -0.919 117.718 118.700 -0.106 0.000 2.244 285 N HA -0.131 4.666 4.740 0.095 0.000 0.183 285 N C 1.748 177.183 175.510 -0.125 0.000 1.016 285 N CA 1.726 54.717 53.050 -0.098 0.000 0.866 285 N CB -0.264 38.185 38.487 -0.063 0.000 0.980 285 N HN 0.353 nan 8.380 nan 0.000 0.430 286 T N 1.762 116.226 114.554 -0.150 0.000 2.857 286 T HA 0.099 4.506 4.350 0.095 0.000 0.266 286 T C 2.140 176.684 174.700 -0.259 0.000 1.048 286 T CA 0.462 62.456 62.100 -0.178 0.000 1.139 286 T CB 0.096 68.865 68.868 -0.164 0.000 0.874 286 T HN 0.160 nan 8.240 nan 0.000 0.455 287 I N 0.997 121.352 120.570 -0.358 0.000 2.277 287 I HA 0.068 4.295 4.170 0.095 0.000 0.243 287 I C 1.564 177.562 176.117 -0.198 0.000 1.094 287 I CA 0.023 61.115 61.300 -0.346 0.000 1.393 287 I CB -0.423 37.369 38.000 -0.347 0.000 1.078 287 I HN 0.119 nan 8.210 nan 0.000 0.417 288 A N 0.754 123.467 122.820 -0.178 0.000 2.386 288 A HA 0.285 4.662 4.320 0.095 0.000 0.248 288 A C 0.586 178.023 177.584 -0.244 0.000 1.082 288 A CA -0.145 51.793 52.037 -0.165 0.000 0.789 288 A CB 0.154 19.090 19.000 -0.106 0.000 1.025 288 A HN 0.244 nan 8.150 nan 0.000 0.490 289 S N 0.388 115.839 115.700 -0.416 0.000 2.580 289 S HA 0.187 4.714 4.470 0.095 0.000 0.266 289 S C 0.223 174.503 174.600 -0.533 0.000 1.354 289 S CA -0.029 57.797 58.200 -0.623 0.000 1.008 289 S CB 0.266 62.807 63.200 -1.097 0.000 0.898 289 S HN 0.584 nan 8.310 nan 0.000 0.555 290 K N 2.038 122.199 120.400 -0.399 0.000 2.138 290 K HA 0.427 4.804 4.320 0.095 0.000 0.263 290 K C -2.387 174.131 176.600 -0.136 0.000 0.965 290 K CA -1.750 54.418 56.287 -0.198 0.000 0.868 290 K CB 0.597 33.018 32.500 -0.131 0.000 1.083 290 K HN 0.402 nan 8.250 nan 0.000 0.443 291 P HA 0.110 nan 4.420 nan 0.000 0.274 291 P C -2.294 175.024 177.300 0.029 0.000 1.231 291 P CA -1.401 61.694 63.100 -0.009 0.000 0.790 291 P CB 0.561 32.264 31.700 0.004 0.000 0.951 292 P HA -0.052 nan 4.420 nan 0.000 0.219 292 P C 1.439 178.719 177.300 -0.032 0.000 1.150 292 P CA 1.186 64.269 63.100 -0.028 0.000 0.814 292 P CB 0.186 31.853 31.700 -0.056 0.000 0.787 293 R N 0.466 120.940 120.500 -0.043 0.000 2.154 293 R HA -0.177 4.220 4.340 0.095 0.000 0.236 293 R C 2.041 178.248 176.300 -0.154 0.000 1.121 293 R CA 2.150 58.196 56.100 -0.091 0.000 0.915 293 R CB -1.175 29.079 30.300 -0.075 0.000 0.856 293 R HN 0.231 nan 8.270 nan 0.000 0.431 294 D N -0.486 119.841 120.400 -0.121 0.000 2.221 294 D HA -0.133 4.564 4.640 0.095 0.000 0.204 294 D C 1.598 177.658 176.300 -0.401 0.000 0.982 294 D CA 1.479 55.325 54.000 -0.256 0.000 0.857 294 D CB -0.185 40.454 40.800 -0.269 0.000 0.934 294 D HN 0.500 nan 8.370 nan 0.000 0.475 295 H N -1.028 117.940 119.070 -0.170 0.000 2.575 295 H HA 0.213 4.800 4.556 0.052 0.000 0.267 295 H C 0.229 175.534 175.328 -0.038 0.000 0.966 295 H CA -0.105 55.855 56.048 -0.147 0.000 1.165 295 H CB 0.640 30.169 29.762 -0.389 0.000 1.433 295 H HN -0.124 nan 8.280 nan 0.000 0.544 296 V N 1.075 120.923 119.914 -0.110 0.000 2.630 296 V HA 0.338 4.515 4.120 0.095 0.000 0.305 296 V C -0.914 174.982 176.094 -0.330 0.000 1.046 296 V CA -0.634 61.605 62.300 -0.102 0.000 0.934 296 V CB 1.521 33.281 31.823 -0.105 0.000 1.003 296 V HN 0.074 nan 8.190 nan 0.000 0.451 297 F N 2.132 122.061 119.950 -0.035 0.000 2.604 297 F HA 0.585 5.164 4.527 0.088 0.000 0.316 297 F C -0.245 175.498 175.800 -0.096 0.000 1.136 297 F CA -0.694 57.277 58.000 -0.048 0.000 0.989 297 F CB 2.006 40.981 39.000 -0.040 0.000 1.258 297 F HN 0.544 nan 8.300 nan 0.000 0.451 298 Q N 1.660 121.525 119.800 0.109 0.000 2.347 298 Q HA 0.879 5.276 4.340 0.095 0.000 0.271 298 Q C -2.205 173.811 176.000 0.027 0.000 1.064 298 Q CA -1.087 54.727 55.803 0.019 0.000 0.800 298 Q CB 3.255 31.993 28.738 0.000 0.000 1.304 298 Q HN 0.556 nan 8.270 nan 0.000 0.438 299 V N 2.526 122.425 119.914 -0.025 0.000 2.841 299 V HA 0.262 4.440 4.120 0.095 0.000 0.310 299 V C -0.035 176.030 176.094 -0.049 0.000 1.090 299 V CA -0.724 61.555 62.300 -0.035 0.000 0.930 299 V CB 2.214 34.005 31.823 -0.054 0.000 1.014 299 V HN 0.955 nan 8.190 nan 0.000 0.425 300 N N 3.496 122.185 118.700 -0.019 0.000 2.069 300 N HA -0.103 4.695 4.740 0.095 0.000 0.191 300 N C 0.284 175.784 175.510 -0.017 0.000 1.031 300 N CA 1.977 55.025 53.050 -0.003 0.000 0.852 300 N CB -0.200 38.296 38.487 0.016 0.000 1.018 300 N HN 0.917 nan 8.380 nan 0.000 0.423 301 N N -1.747 116.936 118.700 -0.029 0.000 2.761 301 N HA 0.246 5.043 4.740 0.095 0.000 0.283 301 N C 0.038 175.510 175.510 -0.064 0.000 1.377 301 N CA -0.693 52.364 53.050 0.012 0.000 0.791 301 N CB -0.049 38.490 38.487 0.087 0.000 1.540 301 N HN -0.249 nan 8.380 nan 0.000 0.539 302 F N -0.489 119.465 119.950 0.008 0.000 2.259 302 F HA 0.113 4.698 4.527 0.097 0.000 0.298 302 F C 2.194 178.001 175.800 0.012 0.000 1.088 302 F CA 0.939 58.935 58.000 -0.006 0.000 1.358 302 F CB -0.078 38.916 39.000 -0.009 0.000 1.040 302 F HN 0.722 nan 8.300 nan 0.000 0.505 303 E N 0.159 120.478 120.200 0.198 0.000 2.472 303 E HA -0.109 4.299 4.350 0.095 0.000 0.200 303 E C 1.853 178.505 176.600 0.087 0.000 1.046 303 E CA 0.683 57.166 56.400 0.138 0.000 0.871 303 E CB -0.011 29.769 29.700 0.135 0.000 0.806 303 E HN 0.350 nan 8.360 nan 0.000 0.533 304 A N 0.052 122.904 122.820 0.052 0.000 2.252 304 A HA 0.145 4.522 4.320 0.095 0.000 0.213 304 A C 1.856 179.452 177.584 0.021 0.000 1.188 304 A CA -0.278 51.777 52.037 0.030 0.000 0.863 304 A CB -0.070 18.938 19.000 0.012 0.000 0.893 304 A HN 0.251 nan 8.150 nan 0.000 0.495 305 L N -0.404 120.815 121.223 -0.007 0.000 2.137 305 L HA -0.261 4.136 4.340 0.095 0.000 0.213 305 L C 2.061 179.063 176.870 0.219 0.000 1.085 305 L CA 1.460 56.273 54.840 -0.045 0.000 0.760 305 L CB -0.449 41.456 42.059 -0.257 0.000 0.893 305 L HN 0.226 nan 8.230 nan 0.000 0.434 306 K N -0.358 120.166 120.400 0.208 0.000 2.360 306 K HA -0.132 4.245 4.320 0.095 0.000 0.201 306 K C 2.062 178.717 176.600 0.092 0.000 1.046 306 K CA 1.563 57.944 56.287 0.156 0.000 0.945 306 K CB -0.834 31.719 32.500 0.088 0.000 0.750 306 K HN 0.509 nan 8.250 nan 0.000 0.464 307 T N -1.112 113.489 114.554 0.077 0.000 2.978 307 T HA -0.043 4.364 4.350 0.095 0.000 0.262 307 T C 1.529 176.255 174.700 0.043 0.000 1.063 307 T CA 0.687 62.816 62.100 0.049 0.000 1.140 307 T CB -0.246 68.647 68.868 0.042 0.000 0.886 307 T HN 0.176 nan 8.240 nan 0.000 0.470 308 I N -0.159 120.430 120.570 0.032 0.000 3.812 308 I HA 0.348 4.575 4.170 0.095 0.000 0.320 308 I C 2.124 178.184 176.117 -0.095 0.000 1.276 308 I CA -0.302 60.965 61.300 -0.054 0.000 1.164 308 I CB -0.960 36.917 38.000 -0.205 0.000 1.009 308 I HN 0.197 nan 8.210 nan 0.000 0.431 309 Q N 1.782 121.601 119.800 0.032 0.000 2.030 309 Q HA -0.234 4.163 4.340 0.095 0.000 0.204 309 Q C 1.635 177.550 176.000 -0.141 0.000 0.986 309 Q CA 2.206 57.980 55.803 -0.048 0.000 0.843 309 Q CB -0.043 28.608 28.738 -0.145 0.000 0.904 309 Q HN 0.659 nan 8.270 nan 0.000 0.420 310 N N 0.168 118.805 118.700 -0.105 0.000 2.331 310 N HA -0.147 4.650 4.740 0.095 0.000 0.180 310 N C 1.815 177.263 175.510 -0.103 0.000 1.019 310 N CA 1.219 54.206 53.050 -0.106 0.000 0.881 310 N CB -0.113 38.338 38.487 -0.060 0.000 0.972 310 N HN 0.484 nan 8.380 nan 0.000 0.435 311 Q N 0.728 120.491 119.800 -0.061 0.000 2.172 311 Q HA -0.047 4.351 4.340 0.095 0.000 0.200 311 Q C 2.130 178.108 176.000 -0.036 0.000 0.964 311 Q CA 0.627 56.434 55.803 0.007 0.000 0.855 311 Q CB -0.755 28.074 28.738 0.151 0.000 0.918 311 Q HN 0.279 nan 8.270 nan 0.000 0.444 312 L N 1.554 122.664 121.223 -0.188 0.000 1.973 312 L HA -0.073 4.324 4.340 0.095 0.000 0.208 312 L C 2.865 179.546 176.870 -0.315 0.000 1.073 312 L CA 2.040 56.701 54.840 -0.298 0.000 0.746 312 L CB -0.681 41.132 42.059 -0.410 0.000 0.891 312 L HN 0.163 nan 8.230 nan 0.000 0.433 313 R N -0.635 119.670 120.500 -0.325 0.000 2.159 313 R HA -0.247 4.151 4.340 0.095 0.000 0.252 313 R C 2.056 177.896 176.300 -0.766 0.000 1.144 313 R CA 2.180 57.986 56.100 -0.489 0.000 0.961 313 R CB -0.299 29.745 30.300 -0.427 0.000 0.877 313 R HN 0.503 nan 8.270 nan 0.000 0.444 314 E N 0.673 120.582 120.200 -0.485 0.000 2.015 314 E HA -0.155 4.253 4.350 0.095 0.000 0.191 314 E C 1.925 178.389 176.600 -0.227 0.000 0.991 314 E CA 1.147 57.337 56.400 -0.350 0.000 0.802 314 E CB -0.315 29.305 29.700 -0.134 0.000 0.759 314 E HN 0.191 nan 8.360 nan 0.000 0.447 315 K N 1.060 121.363 120.400 -0.161 0.000 2.097 315 K HA -0.146 4.232 4.320 0.095 0.000 0.214 315 K C 2.032 178.559 176.600 -0.122 0.000 1.052 315 K CA 1.199 57.426 56.287 -0.101 0.000 0.932 315 K CB -0.647 31.810 32.500 -0.072 0.000 0.716 315 K HN 0.194 nan 8.250 nan 0.000 0.455 316 I N 0.082 120.495 120.570 -0.262 0.000 3.334 316 I HA -0.117 4.110 4.170 0.095 0.000 0.282 316 I C 0.659 176.796 176.117 0.033 0.000 1.313 316 I CA 0.306 61.510 61.300 -0.160 0.000 1.396 316 I CB -0.130 37.726 38.000 -0.241 0.000 1.054 316 I HN 0.009 nan 8.210 nan 0.000 0.495 317 F N 0.419 120.333 119.950 -0.059 0.000 2.653 317 F HA 0.284 4.863 4.527 0.087 0.000 0.288 317 F C 2.429 178.189 175.800 -0.067 0.000 1.121 317 F CA -0.160 57.810 58.000 -0.051 0.000 1.384 317 F CB -0.931 38.053 39.000 -0.027 0.000 1.115 317 F HN -0.059 nan 8.300 nan 0.000 0.599 318 A N 0.313 123.204 122.820 0.118 0.000 2.248 318 A HA -0.023 4.354 4.320 0.095 0.000 0.210 318 A C 2.016 179.577 177.584 -0.038 0.000 1.174 318 A CA 0.950 53.012 52.037 0.041 0.000 0.750 318 A CB -0.893 18.128 19.000 0.035 0.000 0.780 318 A HN 0.202 nan 8.150 nan 0.000 0.478 319 I N -0.567 119.942 120.570 -0.102 0.000 2.584 319 I HA -0.078 4.149 4.170 0.095 0.000 0.255 319 I C 2.003 177.849 176.117 -0.451 0.000 1.145 319 I CA 1.248 62.336 61.300 -0.355 0.000 1.462 319 I CB -0.984 36.768 38.000 -0.415 0.000 1.102 319 I HN 0.460 nan 8.210 nan 0.000 0.433 320 E N -0.024 120.049 120.200 -0.212 0.000 2.354 320 E HA 0.373 4.780 4.350 0.095 0.000 0.203 320 E C 0.895 177.464 176.600 -0.052 0.000 0.841 320 E CA 0.564 56.894 56.400 -0.117 0.000 1.046 320 E CB 0.926 30.584 29.700 -0.071 0.000 1.040 320 E HN 0.372 nan 8.360 nan 0.000 0.504 321 G N 0.000 108.778 108.800 -0.036 0.000 5.446 321 G HA2 0.000 4.017 3.960 0.095 0.000 0.244 321 G HA3 0.000 4.017 3.960 0.095 0.000 0.244 321 G CA 0.000 45.079 45.100 -0.034 0.000 0.502 321 G HN 0.000 nan 8.290 nan 0.000 0.925