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 1jbk_1_A DATA FIRST_RESID 157 DATA SEQUENCE HMQALKKYTI DLTERAEQGK LDPVIGRDEE IRRTIQVLQR RTKNNPVLIG DATA SEQUENCE EPGVGKTAIV EGLAQRIING EVPEGLKGRR VLALDMGALV AGAKYRGEFE DATA SEQUENCE ERLKGVLNDL AKQEGNVILF IDELHTMVGA XXXXXXMDAG NMLKPALARG DATA SEQUENCE ELHCVGATTL DEYRQYIEKD AALERRFQKV FVAEPSVEDT IAILR 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 157 H HA 0.000 nan 4.556 nan 0.000 0.296 157 H C 0.000 175.324 175.328 -0.006 0.000 0.993 157 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 157 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 158 M N 2.314 121.961 119.600 0.078 0.000 2.732 158 M HA -0.223 4.257 4.480 0.000 0.000 0.207 158 M C 1.182 177.489 176.300 0.012 0.000 0.513 158 M CA 1.109 56.467 55.300 0.095 0.000 0.652 158 M CB -2.395 30.296 32.600 0.152 0.000 2.410 158 M HN 0.822 nan 8.290 nan 0.000 0.660 159 Q N 0.913 120.692 119.800 -0.034 0.000 2.084 159 Q HA 0.059 4.399 4.340 0.000 0.000 0.202 159 Q C 2.026 177.980 176.000 -0.076 0.000 0.978 159 Q CA 2.799 58.569 55.803 -0.055 0.000 0.844 159 Q CB -0.089 28.614 28.738 -0.058 0.000 0.898 159 Q HN 0.667 nan 8.270 nan 0.000 0.426 160 A N 0.202 123.012 122.820 -0.017 0.000 1.933 160 A HA -0.133 4.187 4.320 0.000 0.000 0.218 160 A C 2.111 179.717 177.584 0.038 0.000 1.175 160 A CA 1.471 53.550 52.037 0.071 0.000 0.628 160 A CB -0.739 18.334 19.000 0.121 0.000 0.814 160 A HN 0.467 nan 8.150 nan 0.000 0.444 161 L N -1.404 119.831 121.223 0.019 0.000 2.056 161 L HA -0.164 4.176 4.340 0.000 0.000 0.207 161 L C 2.613 179.467 176.870 -0.028 0.000 1.078 161 L CA 1.659 56.511 54.840 0.020 0.000 0.749 161 L CB -0.431 41.648 42.059 0.033 0.000 0.901 161 L HN 0.226 nan 8.230 nan 0.000 0.433 162 K N 0.187 120.551 120.400 -0.060 0.000 2.057 162 K HA -0.125 4.195 4.320 0.000 0.000 0.207 162 K C 2.153 178.654 176.600 -0.165 0.000 1.049 162 K CA 1.233 57.470 56.287 -0.084 0.000 0.931 162 K CB 0.011 32.467 32.500 -0.073 0.000 0.714 162 K HN 0.031 nan 8.250 nan 0.000 0.440 163 K N -0.832 119.375 120.400 -0.322 0.000 2.076 163 K HA -0.039 4.281 4.320 0.000 0.000 0.204 163 K C 1.334 177.541 176.600 -0.656 0.000 1.051 163 K CA 1.367 57.279 56.287 -0.624 0.000 0.949 163 K CB 0.035 31.860 32.500 -1.125 0.000 0.726 163 K HN 0.319 nan 8.250 nan 0.000 0.443 164 Y N 0.877 121.164 120.300 -0.022 0.000 2.636 164 Y HA 0.100 4.650 4.550 0.000 0.000 0.260 164 Y C 0.643 176.532 175.900 -0.019 0.000 1.177 164 Y CA -0.650 57.432 58.100 -0.029 0.000 1.209 164 Y CB 0.664 39.085 38.460 -0.064 0.000 1.166 164 Y HN -0.061 nan 8.280 nan 0.000 0.531 165 T N -2.230 112.364 114.554 0.067 0.000 2.896 165 T HA 0.672 5.022 4.350 0.000 0.000 0.297 165 T C -0.896 173.827 174.700 0.039 0.000 1.108 165 T CA -0.723 61.413 62.100 0.061 0.000 1.004 165 T CB 1.994 70.897 68.868 0.058 0.000 1.159 165 T HN 0.034 nan 8.240 nan 0.000 0.499 166 I N 1.831 122.433 120.570 0.052 0.000 2.362 166 I HA 0.292 4.463 4.170 0.000 0.000 0.289 166 I C -0.418 175.728 176.117 0.048 0.000 0.994 166 I CA -0.769 60.557 61.300 0.045 0.000 1.158 166 I CB 1.649 39.681 38.000 0.054 0.000 1.315 166 I HN 0.711 nan 8.210 nan 0.000 0.451 167 D N 7.201 127.620 120.400 0.032 0.000 2.383 167 D HA 0.126 4.767 4.640 0.000 0.000 0.245 167 D C 0.961 177.278 176.300 0.028 0.000 1.263 167 D CA 0.179 54.197 54.000 0.030 0.000 0.936 167 D CB 0.926 41.737 40.800 0.019 0.000 1.053 167 D HN 0.475 nan 8.370 nan 0.000 0.507 168 L N 2.463 123.707 121.223 0.035 0.000 2.156 168 L HA -0.143 4.197 4.340 0.000 0.000 0.208 168 L C 2.407 179.283 176.870 0.010 0.000 1.095 168 L CA 1.112 55.966 54.840 0.023 0.000 0.770 168 L CB -0.524 41.548 42.059 0.023 0.000 0.914 168 L HN 0.407 nan 8.230 nan 0.000 0.439 169 T N -2.657 111.903 114.554 0.010 0.000 2.867 169 T HA -0.232 4.118 4.350 0.000 0.000 0.268 169 T C 1.636 176.339 174.700 0.004 0.000 1.057 169 T CA 1.261 63.363 62.100 0.004 0.000 1.136 169 T CB -0.198 68.672 68.868 0.005 0.000 0.874 169 T HN 0.388 nan 8.240 nan 0.000 0.466 170 E N 1.259 121.463 120.200 0.008 0.000 2.072 170 E HA -0.124 4.226 4.350 0.000 0.000 0.191 170 E C 2.505 179.108 176.600 0.005 0.000 0.985 170 E CA 0.544 56.948 56.400 0.006 0.000 0.801 170 E CB -0.031 29.674 29.700 0.008 0.000 0.750 170 E HN 0.446 nan 8.360 nan 0.000 0.452 171 R N 0.031 120.535 120.500 0.007 0.000 2.096 171 R HA -0.113 4.228 4.340 0.000 0.000 0.235 171 R C 2.378 178.679 176.300 0.002 0.000 1.127 171 R CA 1.097 57.201 56.100 0.006 0.000 0.968 171 R CB -0.259 30.047 30.300 0.010 0.000 0.861 171 R HN 0.174 nan 8.270 nan 0.000 0.440 172 A N 1.378 124.199 122.820 0.000 0.000 1.898 172 A HA -0.171 4.149 4.320 0.000 0.000 0.216 172 A C 1.836 179.419 177.584 -0.002 0.000 1.181 172 A CA 1.231 53.266 52.037 -0.003 0.000 0.620 172 A CB -0.280 18.716 19.000 -0.006 0.000 0.819 172 A HN 0.316 nan 8.150 nan 0.000 0.442 173 E N -0.127 120.072 120.200 -0.001 0.000 2.204 173 E HA -0.185 4.165 4.350 0.000 0.000 0.195 173 E C 1.719 178.319 176.600 -0.000 0.000 0.990 173 E CA 1.109 57.508 56.400 -0.000 0.000 0.821 173 E CB -0.124 29.576 29.700 0.001 0.000 0.750 173 E HN 0.669 nan 8.360 nan 0.000 0.477 174 Q N -0.622 119.178 119.800 0.001 0.000 2.403 174 Q HA 0.058 4.398 4.340 0.000 0.000 0.203 174 Q C 1.049 177.050 176.000 0.000 0.000 0.932 174 Q CA 0.616 56.420 55.803 0.001 0.000 0.945 174 Q CB 1.109 29.848 28.738 0.002 0.000 1.045 174 Q HN 0.404 nan 8.270 nan 0.000 0.511 175 G N 2.025 110.825 108.800 -0.000 0.000 2.153 175 G HA2 -0.314 3.646 3.960 0.000 0.000 0.252 175 G HA3 -0.314 3.646 3.960 0.000 0.000 0.252 175 G C 0.727 175.627 174.900 -0.000 0.000 0.994 175 G CA 0.665 45.764 45.100 -0.001 0.000 0.698 175 G HN 0.328 nan 8.290 nan 0.000 0.521 176 K N -0.738 119.662 120.400 0.001 0.000 2.426 176 K HA 0.293 4.613 4.320 0.000 0.000 0.193 176 K C 1.053 177.654 176.600 0.002 0.000 1.028 176 K CA 0.133 56.421 56.287 0.002 0.000 1.047 176 K CB 0.249 32.751 32.500 0.004 0.000 0.821 176 K HN 0.420 nan 8.250 nan 0.000 0.513 177 L N 2.148 123.371 121.223 -0.001 0.000 2.292 177 L HA 0.168 4.508 4.340 0.000 0.000 0.284 177 L C 0.032 176.899 176.870 -0.005 0.000 1.065 177 L CA -0.678 54.160 54.840 -0.004 0.000 0.806 177 L CB 0.837 42.892 42.059 -0.008 0.000 1.175 177 L HN 0.048 nan 8.230 nan 0.000 0.431 178 D N 4.288 124.685 120.400 -0.005 0.000 2.399 178 D HA 0.143 4.783 4.640 0.000 0.000 0.241 178 D C -1.953 174.341 176.300 -0.009 0.000 1.133 178 D CA -0.644 53.353 54.000 -0.005 0.000 0.890 178 D CB 0.705 41.503 40.800 -0.003 0.000 1.201 178 D HN 0.324 nan 8.370 nan 0.000 0.432 179 P HA 0.027 nan 4.420 nan 0.000 0.269 179 P C -0.523 176.770 177.300 -0.012 0.000 1.209 179 P CA -0.259 62.836 63.100 -0.010 0.000 0.776 179 P CB 0.762 32.458 31.700 -0.007 0.000 0.876 180 V N 4.638 124.543 119.914 -0.016 0.000 2.370 180 V HA 0.331 4.451 4.120 0.000 0.000 0.279 180 V C 0.671 176.756 176.094 -0.014 0.000 1.029 180 V CA -0.459 61.830 62.300 -0.018 0.000 0.870 180 V CB 0.826 32.633 31.823 -0.027 0.000 0.984 180 V HN 0.403 nan 8.190 nan 0.000 0.451 181 I N 3.396 123.959 120.570 -0.011 0.000 2.493 181 I HA 0.630 4.800 4.170 0.000 0.000 0.298 181 I C 1.166 177.278 176.117 -0.007 0.000 0.998 181 I CA -0.267 61.028 61.300 -0.008 0.000 1.137 181 I CB 1.777 39.773 38.000 -0.006 0.000 1.310 181 I HN 0.816 nan 8.210 nan 0.000 0.445 182 G N 4.203 112.999 108.800 -0.006 0.000 2.160 182 G HA2 -0.233 3.727 3.960 0.000 0.000 0.251 182 G HA3 -0.233 3.727 3.960 0.000 0.000 0.251 182 G C 0.601 175.498 174.900 -0.005 0.000 1.008 182 G CA -0.185 44.913 45.100 -0.004 0.000 0.724 182 G HN 0.562 nan 8.290 nan 0.000 0.514 183 R N -0.275 120.220 120.500 -0.009 0.000 2.629 183 R HA 0.220 4.560 4.340 0.000 0.000 0.408 183 R C 1.266 177.559 176.300 -0.012 0.000 1.057 183 R CA 0.304 56.398 56.100 -0.011 0.000 1.119 183 R CB 0.006 30.295 30.300 -0.019 0.000 1.403 183 R HN 0.429 nan 8.270 nan 0.000 0.576 184 D N 1.637 122.031 120.400 -0.008 0.000 2.133 184 D HA -0.195 4.445 4.640 0.000 0.000 0.195 184 D C 1.336 177.632 176.300 -0.005 0.000 0.997 184 D CA 1.613 55.608 54.000 -0.008 0.000 0.840 184 D CB 0.598 41.395 40.800 -0.005 0.000 0.947 184 D HN 0.065 nan 8.370 nan 0.000 0.452 185 E N 0.073 120.272 120.200 -0.001 0.000 2.072 185 E HA -0.150 4.200 4.350 0.000 0.000 0.191 185 E C 2.188 178.789 176.600 0.003 0.000 0.985 185 E CA 0.924 57.326 56.400 0.003 0.000 0.801 185 E CB -0.279 29.426 29.700 0.008 0.000 0.750 185 E HN 0.492 nan 8.360 nan 0.000 0.452 186 E N 0.668 120.868 120.200 -0.001 0.000 2.152 186 E HA -0.024 4.326 4.350 0.000 0.000 0.192 186 E C 2.157 178.746 176.600 -0.019 0.000 0.983 186 E CA 0.453 56.850 56.400 -0.006 0.000 0.818 186 E CB -0.118 29.577 29.700 -0.008 0.000 0.758 186 E HN 0.239 nan 8.360 nan 0.000 0.467 187 I N 0.481 121.037 120.570 -0.023 0.000 2.286 187 I HA -0.216 3.954 4.170 0.000 0.000 0.245 187 I C 2.237 178.342 176.117 -0.021 0.000 1.104 187 I CA 0.948 62.229 61.300 -0.031 0.000 1.397 187 I CB -0.171 37.810 38.000 -0.032 0.000 1.072 187 I HN 0.023 nan 8.210 nan 0.000 0.417 188 R N 0.335 120.828 120.500 -0.012 0.000 2.081 188 R HA -0.194 4.146 4.340 0.000 0.000 0.235 188 R C 2.432 178.731 176.300 -0.002 0.000 1.131 188 R CA 1.261 57.358 56.100 -0.005 0.000 0.960 188 R CB -0.350 29.950 30.300 -0.001 0.000 0.856 188 R HN 0.138 nan 8.270 nan 0.000 0.436 189 R N 0.645 121.145 120.500 -0.000 0.000 2.075 189 R HA -0.057 4.284 4.340 0.000 0.000 0.232 189 R C 1.893 178.193 176.300 0.000 0.000 1.126 189 R CA 1.996 58.099 56.100 0.005 0.000 0.963 189 R CB -0.870 29.435 30.300 0.009 0.000 0.858 189 R HN 0.073 nan 8.270 nan 0.000 0.435 190 T N 0.945 115.492 114.554 -0.012 0.000 2.720 190 T HA -0.082 4.268 4.350 0.000 0.000 0.268 190 T C 1.810 176.502 174.700 -0.013 0.000 1.037 190 T CA 1.723 63.812 62.100 -0.018 0.000 1.144 190 T CB -0.196 68.648 68.868 -0.040 0.000 0.864 190 T HN 0.180 nan 8.240 nan 0.000 0.444 191 I N 0.992 121.554 120.570 -0.013 0.000 2.179 191 I HA -0.220 3.950 4.170 0.000 0.000 0.242 191 I C 2.800 178.924 176.117 0.011 0.000 1.088 191 I CA 1.348 62.644 61.300 -0.008 0.000 1.357 191 I CB -0.458 37.537 38.000 -0.008 0.000 1.051 191 I HN 0.319 nan 8.210 nan 0.000 0.409 192 Q N 0.167 119.976 119.800 0.014 0.000 2.061 192 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 192 Q C 2.425 178.447 176.000 0.037 0.000 0.984 192 Q CA 1.660 57.477 55.803 0.024 0.000 0.846 192 Q CB -0.329 28.422 28.738 0.020 0.000 0.902 192 Q HN 0.381 nan 8.270 nan 0.000 0.421 193 V N 1.280 121.216 119.914 0.037 0.000 2.295 193 V HA -0.257 3.863 4.120 0.000 0.000 0.246 193 V C 2.239 178.388 176.094 0.092 0.000 1.049 193 V CA 1.554 63.888 62.300 0.057 0.000 1.024 193 V CB -0.553 31.302 31.823 0.053 0.000 0.648 193 V HN 0.342 nan 8.190 nan 0.000 0.447 194 L N -0.331 120.937 121.223 0.076 0.000 2.127 194 L HA -0.213 4.128 4.340 0.000 0.000 0.211 194 L C 2.628 179.626 176.870 0.213 0.000 1.089 194 L CA 1.336 56.247 54.840 0.118 0.000 0.757 194 L CB -0.534 41.486 42.059 -0.065 0.000 0.899 194 L HN 0.367 nan 8.230 nan 0.000 0.434 195 Q N -0.016 119.852 119.800 0.113 0.000 2.435 195 Q HA 0.010 4.351 4.340 0.000 0.000 0.207 195 Q C 0.644 176.685 176.000 0.068 0.000 0.956 195 Q CA 0.432 56.289 55.803 0.090 0.000 0.917 195 Q CB 0.020 28.789 28.738 0.053 0.000 0.997 195 Q HN 0.497 nan 8.270 nan 0.000 0.497 196 R N 0.232 120.774 120.500 0.070 0.000 2.774 196 R HA 0.116 4.456 4.340 0.000 0.000 0.269 196 R C 1.529 177.839 176.300 0.016 0.000 1.068 196 R CA -0.046 56.078 56.100 0.041 0.000 1.180 196 R CB 0.634 30.960 30.300 0.043 0.000 1.077 196 R HN 0.024 nan 8.270 nan 0.000 0.513 197 R N -0.095 120.404 120.500 -0.001 0.000 2.127 197 R HA -0.019 4.321 4.340 0.000 0.000 0.217 197 R C 0.452 176.728 176.300 -0.040 0.000 1.074 197 R CA 1.315 57.400 56.100 -0.025 0.000 0.991 197 R CB 0.296 30.586 30.300 -0.018 0.000 0.895 197 R HN 0.739 nan 8.270 nan 0.000 0.450 198 T N -3.260 111.281 114.554 -0.022 0.000 2.906 198 T HA 0.263 4.613 4.350 0.000 0.000 0.295 198 T C -0.309 174.386 174.700 -0.009 0.000 1.075 198 T CA -0.873 61.211 62.100 -0.027 0.000 1.005 198 T CB 2.264 71.121 68.868 -0.019 0.000 1.136 198 T HN 0.075 nan 8.240 nan 0.000 0.498 199 K N 1.481 121.870 120.400 -0.019 0.000 3.278 199 K HA -0.202 4.118 4.320 0.000 0.000 0.270 199 K C 0.052 176.675 176.600 0.037 0.000 0.955 199 K CA 0.956 57.247 56.287 0.006 0.000 0.723 199 K CB -1.446 31.074 32.500 0.033 0.000 1.382 199 K HN 0.797 nan 8.250 nan 0.000 0.461 200 N N 0.192 118.912 118.700 0.033 0.000 2.321 200 N HA 0.034 4.775 4.740 0.000 0.000 0.242 200 N C -1.064 174.573 175.510 0.211 0.000 1.141 200 N CA -0.408 52.711 53.050 0.115 0.000 0.864 200 N CB 0.109 38.658 38.487 0.103 0.000 1.100 200 N HN 0.252 nan 8.380 nan 0.000 0.510 201 N N 1.977 120.771 118.700 0.156 0.000 2.564 201 N HA 0.308 5.048 4.740 0.000 0.000 0.248 201 N C -2.842 172.866 175.510 0.331 0.000 0.986 201 N CA -1.348 51.845 53.050 0.239 0.000 0.921 201 N CB 2.152 40.712 38.487 0.121 0.000 1.136 201 N HN 0.180 nan 8.380 nan 0.000 0.509 202 P HA 0.079 nan 4.420 nan 0.000 0.275 202 P C -0.746 176.645 177.300 0.153 0.000 1.227 202 P CA -0.200 62.986 63.100 0.144 0.000 0.781 202 P CB 1.355 33.090 31.700 0.058 0.000 0.906 203 V N 4.794 124.739 119.914 0.052 0.000 2.407 203 V HA 0.227 4.347 4.120 0.000 0.000 0.291 203 V C 0.527 176.546 176.094 -0.125 0.000 1.018 203 V CA -0.750 61.536 62.300 -0.022 0.000 0.842 203 V CB 1.317 33.097 31.823 -0.072 0.000 0.996 203 V HN 0.398 nan 8.190 nan 0.000 0.426 204 L N 5.883 127.076 121.223 -0.051 0.000 2.418 204 L HA 0.355 4.696 4.340 0.000 0.000 0.274 204 L C -0.359 176.445 176.870 -0.110 0.000 1.135 204 L CA 0.075 54.865 54.840 -0.083 0.000 0.870 204 L CB 0.356 42.406 42.059 -0.015 0.000 1.154 204 L HN 0.408 nan 8.230 nan 0.000 0.462 205 I N 3.293 123.738 120.570 -0.207 0.000 2.355 205 I HA 0.690 4.860 4.170 0.000 0.000 0.288 205 I C 0.516 176.637 176.117 0.008 0.000 0.999 205 I CA -0.069 61.127 61.300 -0.173 0.000 1.163 205 I CB 0.972 38.695 38.000 -0.462 0.000 1.316 205 I HN 0.705 nan 8.210 nan 0.000 0.454 206 G N 5.614 114.439 108.800 0.041 0.000 2.466 206 G HA2 0.358 4.318 3.960 0.000 0.000 0.291 206 G HA3 0.358 4.318 3.960 0.000 0.000 0.291 206 G C -1.077 173.855 174.900 0.052 0.000 1.460 206 G CA -0.604 44.538 45.100 0.070 0.000 0.791 206 G HN 0.327 nan 8.290 nan 0.000 0.505 207 E N 0.079 120.308 120.200 0.048 0.000 2.392 207 E HA 0.315 4.665 4.350 0.000 0.000 0.256 207 E C -2.158 174.465 176.600 0.038 0.000 1.145 207 E CA -1.426 54.996 56.400 0.037 0.000 0.929 207 E CB 0.398 30.117 29.700 0.030 0.000 0.998 207 E HN 0.118 nan 8.360 nan 0.000 0.442 208 P HA 0.057 nan 4.420 nan 0.000 0.266 208 P C 0.583 177.904 177.300 0.035 0.000 1.195 208 P CA 0.991 64.115 63.100 0.040 0.000 0.768 208 P CB 0.420 32.142 31.700 0.037 0.000 0.838 209 G N 1.581 110.403 108.800 0.037 0.000 2.179 209 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 209 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 209 G C 0.728 175.644 174.900 0.027 0.000 0.977 209 G CA 0.310 45.428 45.100 0.030 0.000 0.641 209 G HN 0.556 nan 8.290 nan 0.000 0.533 210 V N -1.923 118.009 119.914 0.030 0.000 3.380 210 V HA 0.527 4.648 4.120 0.000 0.000 0.268 210 V C 1.869 177.976 176.094 0.020 0.000 1.168 210 V CA 1.389 63.704 62.300 0.025 0.000 1.156 210 V CB -0.314 31.528 31.823 0.031 0.000 0.785 210 V HN 2.290 nan 8.190 nan 0.000 0.487 211 G N 0.707 109.520 108.800 0.023 0.000 2.207 211 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 211 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 211 G C 0.454 175.354 174.900 0.000 0.000 1.053 211 G CA 0.382 45.489 45.100 0.012 0.000 0.764 211 G HN 0.518 nan 8.290 nan 0.000 0.495 212 K N -0.244 120.165 120.400 0.016 0.000 2.097 212 K HA -0.086 4.234 4.320 0.000 0.000 0.205 212 K C 2.854 179.411 176.600 -0.072 0.000 1.050 212 K CA 1.864 58.148 56.287 -0.004 0.000 0.938 212 K CB -0.303 32.228 32.500 0.052 0.000 0.718 212 K HN 0.616 nan 8.250 nan 0.000 0.442 213 T N -0.439 114.102 114.554 -0.023 0.000 2.833 213 T HA -0.075 4.275 4.350 0.000 0.000 0.269 213 T C 2.154 176.763 174.700 -0.152 0.000 1.054 213 T CA 1.039 63.075 62.100 -0.108 0.000 1.135 213 T CB -0.269 68.648 68.868 0.081 0.000 0.869 213 T HN 0.171 nan 8.240 nan 0.000 0.466 214 A N 1.468 124.241 122.820 -0.079 0.000 1.972 214 A HA 0.130 4.450 4.320 0.000 0.000 0.219 214 A C 2.361 179.885 177.584 -0.099 0.000 1.169 214 A CA 1.242 53.237 52.037 -0.070 0.000 0.635 214 A CB -0.825 18.153 19.000 -0.036 0.000 0.810 214 A HN 0.612 nan 8.150 nan 0.000 0.446 215 I N -0.466 120.033 120.570 -0.119 0.000 2.286 215 I HA -0.202 3.968 4.170 0.000 0.000 0.248 215 I C 2.239 178.252 176.117 -0.173 0.000 1.115 215 I CA 0.982 62.209 61.300 -0.121 0.000 1.392 215 I CB -0.206 37.730 38.000 -0.107 0.000 1.065 215 I HN 0.157 nan 8.210 nan 0.000 0.418 216 V N 0.668 120.406 119.914 -0.292 0.000 2.358 216 V HA -0.229 3.891 4.120 0.000 0.000 0.246 216 V C 2.290 178.255 176.094 -0.215 0.000 1.047 216 V CA 1.735 63.817 62.300 -0.363 0.000 1.035 216 V CB -0.660 30.681 31.823 -0.802 0.000 0.658 216 V HN 0.442 nan 8.190 nan 0.000 0.452 217 E N 0.576 120.675 120.200 -0.169 0.000 2.106 217 E HA -0.136 4.214 4.350 0.000 0.000 0.192 217 E C 2.337 178.894 176.600 -0.071 0.000 0.984 217 E CA 1.193 57.538 56.400 -0.092 0.000 0.806 217 E CB -0.429 29.234 29.700 -0.062 0.000 0.750 217 E HN 0.651 nan 8.360 nan 0.000 0.458 218 G N 1.720 110.474 108.800 -0.077 0.000 2.422 218 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 218 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 218 G C 1.594 176.462 174.900 -0.054 0.000 1.146 218 G CA 0.480 45.546 45.100 -0.056 0.000 0.769 218 G HN 0.155 nan 8.290 nan 0.000 0.547 219 L N 1.376 122.555 121.223 -0.072 0.000 2.046 219 L HA 0.179 4.519 4.340 0.000 0.000 0.208 219 L C 2.997 179.838 176.870 -0.049 0.000 1.077 219 L CA 2.148 56.950 54.840 -0.063 0.000 0.747 219 L CB -0.745 41.263 42.059 -0.084 0.000 0.896 219 L HN 0.214 nan 8.230 nan 0.000 0.432 220 A N -0.937 121.852 122.820 -0.052 0.000 1.877 220 A HA -0.280 4.041 4.320 0.000 0.000 0.216 220 A C 2.288 179.857 177.584 -0.024 0.000 1.186 220 A CA 1.793 53.810 52.037 -0.033 0.000 0.620 220 A CB -0.763 18.219 19.000 -0.030 0.000 0.822 220 A HN 0.583 nan 8.150 nan 0.000 0.443 221 Q N -0.092 119.693 119.800 -0.026 0.000 2.084 221 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 221 Q C 2.210 178.200 176.000 -0.017 0.000 0.978 221 Q CA 1.928 57.719 55.803 -0.019 0.000 0.844 221 Q CB -0.276 28.450 28.738 -0.020 0.000 0.898 221 Q HN 0.653 nan 8.270 nan 0.000 0.426 222 R N -0.353 120.135 120.500 -0.020 0.000 2.081 222 R HA -0.089 4.251 4.340 0.000 0.000 0.235 222 R C 2.370 178.662 176.300 -0.013 0.000 1.131 222 R CA 1.537 57.627 56.100 -0.016 0.000 0.960 222 R CB -0.464 29.825 30.300 -0.019 0.000 0.856 222 R HN 0.370 nan 8.270 nan 0.000 0.436 223 I N 0.769 121.331 120.570 -0.014 0.000 2.163 223 I HA -0.294 3.877 4.170 0.000 0.000 0.243 223 I C 2.152 178.265 176.117 -0.006 0.000 1.085 223 I CA 1.069 62.363 61.300 -0.010 0.000 1.347 223 I CB -0.253 37.741 38.000 -0.011 0.000 1.044 223 I HN 0.108 nan 8.210 nan 0.000 0.408 224 I N 0.975 121.541 120.570 -0.007 0.000 2.286 224 I HA -0.247 3.923 4.170 0.000 0.000 0.248 224 I C 1.852 177.966 176.117 -0.004 0.000 1.115 224 I CA 1.560 62.857 61.300 -0.005 0.000 1.392 224 I CB -1.458 36.538 38.000 -0.005 0.000 1.065 224 I HN 0.329 nan 8.210 nan 0.000 0.418 225 N N 0.936 119.633 118.700 -0.006 0.000 2.515 225 N HA 0.005 4.746 4.740 0.000 0.000 0.185 225 N C 1.562 177.070 175.510 -0.004 0.000 1.109 225 N CA 0.987 54.034 53.050 -0.005 0.000 0.903 225 N CB -0.023 38.461 38.487 -0.006 0.000 0.969 225 N HN 0.469 nan 8.380 nan 0.000 0.450 226 G N 0.852 109.650 108.800 -0.004 0.000 2.148 226 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 226 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 226 G C 0.041 174.940 174.900 -0.002 0.000 0.981 226 G CA 0.100 45.199 45.100 -0.002 0.000 0.670 226 G HN 0.482 nan 8.290 nan 0.000 0.528 227 E N 0.101 120.298 120.200 -0.004 0.000 2.351 227 E HA 0.380 4.730 4.350 0.000 0.000 0.236 227 E C 0.679 177.276 176.600 -0.005 0.000 1.341 227 E CA 0.378 56.776 56.400 -0.005 0.000 1.579 227 E CB 0.215 29.911 29.700 -0.006 0.000 1.393 227 E HN 0.854 nan 8.360 nan 0.000 0.438 228 V N -3.528 116.384 119.914 -0.003 0.000 3.159 228 V HA 0.569 4.689 4.120 0.000 0.000 0.308 228 V C -2.812 173.283 176.094 0.002 0.000 1.190 228 V CA -3.035 59.264 62.300 -0.002 0.000 1.037 228 V CB 1.496 33.317 31.823 -0.003 0.000 1.060 228 V HN -0.110 nan 8.190 nan 0.000 0.437 229 P HA 0.170 nan 4.420 nan 0.000 0.270 229 P C 0.595 177.900 177.300 0.009 0.000 1.227 229 P CA 0.164 63.269 63.100 0.008 0.000 0.788 229 P CB 0.584 32.291 31.700 0.012 0.000 0.926 230 E N 0.911 121.116 120.200 0.009 0.000 2.058 230 E HA -0.140 4.210 4.350 0.000 0.000 0.194 230 E C 2.116 178.724 176.600 0.012 0.000 0.997 230 E CA 2.164 58.569 56.400 0.009 0.000 0.801 230 E CB -1.110 28.594 29.700 0.008 0.000 0.746 230 E HN 0.617 nan 8.360 nan 0.000 0.450 231 G N -0.307 108.503 108.800 0.016 0.000 2.509 231 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 231 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 231 G C 1.234 176.151 174.900 0.027 0.000 1.124 231 G CA 0.567 45.681 45.100 0.022 0.000 0.776 231 G HN 0.291 nan 8.290 nan 0.000 0.547 232 L N -0.487 120.750 121.223 0.023 0.000 2.585 232 L HA 0.468 4.808 4.340 0.000 0.000 0.226 232 L C 0.855 177.732 176.870 0.012 0.000 1.113 232 L CA -0.085 54.767 54.840 0.020 0.000 0.876 232 L CB -0.070 41.997 42.059 0.013 0.000 1.072 232 L HN -0.162 nan 8.230 nan 0.000 0.468 233 K N -0.048 120.359 120.400 0.011 0.000 2.448 233 K HA 0.416 4.736 4.320 0.000 0.000 0.278 233 K C 1.253 177.859 176.600 0.009 0.000 1.009 233 K CA 0.958 57.249 56.287 0.007 0.000 0.995 233 K CB 0.045 32.549 32.500 0.007 0.000 0.917 233 K HN 0.257 nan 8.250 nan 0.000 0.481 234 G N 1.970 110.774 108.800 0.006 0.000 2.168 234 G HA2 -0.350 3.610 3.960 0.000 0.000 0.263 234 G HA3 -0.350 3.610 3.960 0.000 0.000 0.263 234 G C 0.202 175.108 174.900 0.010 0.000 0.977 234 G CA 0.544 45.648 45.100 0.007 0.000 0.659 234 G HN 0.530 nan 8.290 nan 0.000 0.533 235 R N 0.329 120.835 120.500 0.011 0.000 2.641 235 R HA 0.650 4.990 4.340 0.000 0.000 0.269 235 R C 0.824 177.131 176.300 0.012 0.000 1.074 235 R CA -0.018 56.092 56.100 0.015 0.000 1.133 235 R CB 0.328 30.636 30.300 0.014 0.000 1.029 235 R HN 0.375 nan 8.270 nan 0.000 0.488 236 R N 1.462 121.972 120.500 0.017 0.000 2.532 236 R HA 0.438 4.778 4.340 0.000 0.000 0.295 236 R C -1.115 175.196 176.300 0.020 0.000 0.968 236 R CA -0.860 55.251 56.100 0.017 0.000 0.916 236 R CB 1.918 32.231 30.300 0.022 0.000 1.124 236 R HN 0.267 nan 8.270 nan 0.000 0.463 237 V N 5.054 124.979 119.914 0.019 0.000 2.334 237 V HA 0.319 4.440 4.120 0.000 0.000 0.281 237 V C -0.850 175.275 176.094 0.050 0.000 1.016 237 V CA -0.729 61.587 62.300 0.027 0.000 0.832 237 V CB 1.301 33.127 31.823 0.004 0.000 0.999 237 V HN 0.444 nan 8.190 nan 0.000 0.439 238 L N 4.515 125.782 121.223 0.074 0.000 2.333 238 L HA 0.792 5.132 4.340 0.000 0.000 0.280 238 L C 0.383 177.331 176.870 0.131 0.000 1.004 238 L CA -0.399 54.492 54.840 0.085 0.000 0.820 238 L CB 1.720 43.819 42.059 0.066 0.000 1.247 238 L HN 0.702 nan 8.230 nan 0.000 0.416 239 A N 4.251 127.158 122.820 0.144 0.000 2.274 239 A HA 0.521 4.842 4.320 0.000 0.000 0.309 239 A C -0.217 177.414 177.584 0.079 0.000 1.226 239 A CA -0.516 51.631 52.037 0.183 0.000 0.853 239 A CB 0.289 19.446 19.000 0.261 0.000 1.146 239 A HN 0.713 nan 8.150 nan 0.000 0.518 240 L N 2.368 123.596 121.223 0.008 0.000 2.513 240 L HA 0.043 4.383 4.340 0.000 0.000 0.272 240 L C -0.172 176.701 176.870 0.005 0.000 1.187 240 L CA 0.058 54.896 54.840 -0.005 0.000 0.895 240 L CB 0.532 42.557 42.059 -0.056 0.000 1.147 240 L HN 0.706 nan 8.230 nan 0.000 0.483 241 D N 5.330 125.762 120.400 0.054 0.000 2.479 241 D HA 0.077 4.717 4.640 0.000 0.000 0.218 241 D C 1.019 177.370 176.300 0.085 0.000 1.131 241 D CA -0.445 53.597 54.000 0.069 0.000 0.916 241 D CB 0.949 41.803 40.800 0.091 0.000 1.022 241 D HN 0.396 nan 8.370 nan 0.000 0.515 242 M N 1.850 121.486 119.600 0.059 0.000 2.108 242 M HA -0.036 4.444 4.480 0.000 0.000 0.261 242 M C 2.085 178.449 176.300 0.106 0.000 1.066 242 M CA 1.031 56.388 55.300 0.096 0.000 1.107 242 M CB -1.375 31.248 32.600 0.038 0.000 1.356 242 M HN 0.429 nan 8.290 nan 0.000 0.406 243 G N -0.011 108.832 108.800 0.072 0.000 2.440 243 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 243 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 243 G C 1.679 176.640 174.900 0.102 0.000 1.154 243 G CA 1.369 46.509 45.100 0.067 0.000 0.767 243 G HN 0.557 nan 8.290 nan 0.000 0.552 244 A N 0.357 123.257 122.820 0.133 0.000 1.930 244 A HA 0.164 4.484 4.320 0.000 0.000 0.217 244 A C 2.432 180.195 177.584 0.298 0.000 1.175 244 A CA 1.144 53.303 52.037 0.203 0.000 0.627 244 A CB -0.355 18.769 19.000 0.207 0.000 0.815 244 A HN 0.352 nan 8.150 nan 0.000 0.443 245 L N -0.651 120.693 121.223 0.201 0.000 2.083 245 L HA -0.146 4.194 4.340 0.000 0.000 0.209 245 L C 2.357 179.292 176.870 0.108 0.000 1.083 245 L CA 0.987 55.791 54.840 -0.060 0.000 0.752 245 L CB -0.292 41.688 42.059 -0.131 0.000 0.899 245 L HN 0.254 nan 8.230 nan 0.000 0.433 246 V N -0.328 119.705 119.914 0.198 0.000 2.788 246 V HA 0.082 4.202 4.120 0.000 0.000 0.251 246 V C 1.394 177.542 176.094 0.090 0.000 1.068 246 V CA 0.508 62.898 62.300 0.151 0.000 1.090 246 V CB -0.534 31.322 31.823 0.056 0.000 0.710 246 V HN 0.346 nan 8.190 nan 0.000 0.467 247 A N 0.781 123.659 122.820 0.097 0.000 2.537 247 A HA 0.400 4.720 4.320 0.000 0.000 0.260 247 A C 1.634 179.268 177.584 0.082 0.000 1.082 247 A CA 0.802 52.885 52.037 0.078 0.000 0.765 247 A CB -0.974 18.077 19.000 0.085 0.000 1.019 247 A HN 1.381 nan 8.150 nan 0.000 0.507 248 G N 1.125 109.955 108.800 0.051 0.000 2.189 248 G HA2 -0.097 3.863 3.960 0.000 0.000 0.267 248 G HA3 -0.097 3.863 3.960 0.000 0.000 0.267 248 G C 1.066 176.004 174.900 0.063 0.000 0.975 248 G CA 1.149 46.279 45.100 0.052 0.000 0.644 248 G HN 1.930 nan 8.290 nan 0.000 0.537 249 A N -0.567 122.291 122.820 0.064 0.000 1.903 249 A HA 0.458 4.779 4.320 0.000 0.000 0.213 249 A C 1.868 179.490 177.584 0.064 0.000 1.185 249 A CA 2.350 54.439 52.037 0.087 0.000 0.628 249 A CB -0.302 18.764 19.000 0.109 0.000 0.830 249 A HN 1.481 nan 8.150 nan 0.000 0.446 250 K N -3.444 116.919 120.400 -0.062 0.000 6.581 250 K HA -0.283 4.037 4.320 0.000 0.000 0.456 250 K C -0.687 175.643 176.600 -0.449 0.000 0.402 250 K CA 2.097 58.201 56.287 -0.304 0.000 1.893 250 K CB -1.317 30.904 32.500 -0.464 0.000 0.843 250 K HN 0.509 nan 8.250 nan 0.000 0.751 251 Y N 0.381 120.689 120.300 0.014 0.000 2.420 251 Y HA 0.397 4.947 4.550 0.000 0.000 0.334 251 Y C 1.461 177.378 175.900 0.028 0.000 1.094 251 Y CA -0.854 57.251 58.100 0.009 0.000 1.126 251 Y CB 1.163 39.629 38.460 0.010 0.000 1.217 251 Y HN -0.056 nan 8.280 nan 0.000 0.462 252 R N 1.168 121.762 120.500 0.156 0.000 2.105 252 R HA -0.142 4.198 4.340 0.000 0.000 0.239 252 R C 2.129 178.529 176.300 0.168 0.000 1.135 252 R CA 1.448 57.613 56.100 0.108 0.000 0.967 252 R CB -0.558 29.769 30.300 0.045 0.000 0.861 252 R HN 1.070 nan 8.270 nan 0.000 0.442 253 G N 0.917 109.804 108.800 0.146 0.000 2.422 253 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 253 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 253 G C 1.333 176.284 174.900 0.086 0.000 1.146 253 G CA 0.898 46.052 45.100 0.091 0.000 0.769 253 G HN 0.287 nan 8.290 nan 0.000 0.547 254 E N 0.118 120.396 120.200 0.130 0.000 2.072 254 E HA -0.084 4.266 4.350 0.000 0.000 0.191 254 E C 1.969 178.598 176.600 0.049 0.000 0.985 254 E CA 0.653 57.107 56.400 0.091 0.000 0.801 254 E CB -0.561 29.231 29.700 0.152 0.000 0.750 254 E HN 0.355 nan 8.360 nan 0.000 0.452 255 F N 1.218 121.141 119.950 -0.045 0.000 2.102 255 F HA -0.131 4.396 4.527 0.000 0.000 0.298 255 F C 1.989 177.719 175.800 -0.118 0.000 1.105 255 F CA 1.912 59.847 58.000 -0.109 0.000 1.239 255 F CB -0.210 38.739 39.000 -0.085 0.000 0.991 255 F HN 0.022 nan 8.300 nan 0.000 0.474 256 E N 0.433 120.677 120.200 0.074 0.000 2.085 256 E HA -0.247 4.103 4.350 0.000 0.000 0.194 256 E C 2.162 178.684 176.600 -0.130 0.000 0.994 256 E CA 1.576 57.961 56.400 -0.025 0.000 0.801 256 E CB -0.376 29.363 29.700 0.064 0.000 0.743 256 E HN 0.627 nan 8.360 nan 0.000 0.453 257 E N 0.217 120.360 120.200 -0.096 0.000 2.077 257 E HA -0.220 4.130 4.350 0.000 0.000 0.193 257 E C 1.965 178.470 176.600 -0.158 0.000 0.989 257 E CA 1.019 57.362 56.400 -0.095 0.000 0.800 257 E CB 0.076 29.744 29.700 -0.054 0.000 0.746 257 E HN 0.125 nan 8.360 nan 0.000 0.452 258 R N -0.072 120.261 120.500 -0.277 0.000 2.075 258 R HA -0.123 4.217 4.340 0.000 0.000 0.232 258 R C 2.500 178.552 176.300 -0.414 0.000 1.126 258 R CA 1.030 56.881 56.100 -0.415 0.000 0.963 258 R CB -0.342 29.462 30.300 -0.828 0.000 0.858 258 R HN 0.202 nan 8.270 nan 0.000 0.435 259 L N 1.727 122.650 121.223 -0.500 0.000 2.093 259 L HA -0.131 4.209 4.340 0.000 0.000 0.208 259 L C 2.168 178.925 176.870 -0.188 0.000 1.085 259 L CA 1.793 56.400 54.840 -0.388 0.000 0.755 259 L CB -0.394 41.395 42.059 -0.450 0.000 0.904 259 L HN -0.005 nan 8.230 nan 0.000 0.435 260 K N -0.905 119.404 120.400 -0.152 0.000 2.097 260 K HA -0.121 4.199 4.320 0.000 0.000 0.206 260 K C 1.977 178.542 176.600 -0.059 0.000 1.049 260 K CA 1.313 57.551 56.287 -0.081 0.000 0.933 260 K CB -0.537 31.925 32.500 -0.064 0.000 0.717 260 K HN 0.472 nan 8.250 nan 0.000 0.442 261 G N 0.495 109.257 108.800 -0.064 0.000 2.422 261 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 261 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 261 G C 1.469 176.368 174.900 -0.003 0.000 1.146 261 G CA 0.831 45.917 45.100 -0.024 0.000 0.769 261 G HN 0.194 nan 8.290 nan 0.000 0.547 262 V N 1.031 120.942 119.914 -0.006 0.000 2.295 262 V HA -0.148 3.972 4.120 0.000 0.000 0.246 262 V C 2.929 179.029 176.094 0.011 0.000 1.049 262 V CA 1.575 63.886 62.300 0.019 0.000 1.024 262 V CB -0.467 31.357 31.823 0.002 0.000 0.648 262 V HN 0.353 nan 8.190 nan 0.000 0.447 263 L N 0.154 121.371 121.223 -0.009 0.000 2.083 263 L HA -0.171 4.169 4.340 0.000 0.000 0.209 263 L C 2.486 179.362 176.870 0.010 0.000 1.083 263 L CA 1.420 56.262 54.840 0.003 0.000 0.752 263 L CB -0.798 41.257 42.059 -0.007 0.000 0.899 263 L HN 0.421 nan 8.230 nan 0.000 0.433 264 N N 0.109 118.810 118.700 0.003 0.000 2.084 264 N HA -0.184 4.556 4.740 0.000 0.000 0.190 264 N C 1.426 176.953 175.510 0.028 0.000 1.030 264 N CA 1.524 54.579 53.050 0.008 0.000 0.849 264 N CB -0.331 38.150 38.487 -0.009 0.000 1.012 264 N HN 0.327 nan 8.380 nan 0.000 0.423 265 D N 1.127 121.544 120.400 0.029 0.000 2.117 265 D HA -0.067 4.573 4.640 0.000 0.000 0.197 265 D C 2.179 178.522 176.300 0.071 0.000 0.987 265 D CA 0.479 54.517 54.000 0.062 0.000 0.829 265 D CB -0.316 40.516 40.800 0.054 0.000 0.961 265 D HN 0.234 nan 8.370 nan 0.000 0.460 266 L N 0.452 121.707 121.223 0.052 0.000 2.201 266 L HA -0.085 4.255 4.340 0.000 0.000 0.212 266 L C 2.374 179.272 176.870 0.047 0.000 1.105 266 L CA 0.824 55.695 54.840 0.052 0.000 0.775 266 L CB -0.323 41.766 42.059 0.050 0.000 0.913 266 L HN -0.027 nan 8.230 nan 0.000 0.440 267 A N 0.006 122.850 122.820 0.041 0.000 2.067 267 A HA -0.154 4.167 4.320 0.000 0.000 0.219 267 A C 2.238 179.844 177.584 0.038 0.000 1.158 267 A CA 1.237 53.293 52.037 0.032 0.000 0.661 267 A CB -0.194 18.821 19.000 0.025 0.000 0.801 267 A HN 0.349 nan 8.150 nan 0.000 0.452 268 K N -0.786 119.648 120.400 0.057 0.000 2.262 268 K HA 0.043 4.363 4.320 0.000 0.000 0.200 268 K C 1.109 177.731 176.600 0.036 0.000 1.049 268 K CA 0.708 57.031 56.287 0.060 0.000 0.979 268 K CB 0.115 32.692 32.500 0.128 0.000 0.773 268 K HN 0.473 nan 8.250 nan 0.000 0.474 269 Q N 1.307 121.132 119.800 0.042 0.000 2.211 269 Q HA 0.058 4.398 4.340 0.000 0.000 0.231 269 Q C -0.797 175.224 176.000 0.035 0.000 0.865 269 Q CA -0.185 55.638 55.803 0.032 0.000 0.997 269 Q CB 0.626 29.388 28.738 0.040 0.000 1.101 269 Q HN 0.228 nan 8.270 nan 0.000 0.468 270 E N -0.116 120.102 120.200 0.030 0.000 2.708 270 E HA -0.096 4.254 4.350 0.000 0.000 0.260 270 E C 0.839 177.457 176.600 0.029 0.000 0.937 270 E CA 1.067 57.483 56.400 0.026 0.000 0.953 270 E CB 0.084 29.790 29.700 0.010 0.000 0.915 270 E HN 0.540 nan 8.360 nan 0.000 0.487 271 G N 4.224 113.052 108.800 0.047 0.000 2.184 271 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 271 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 271 G C 0.563 175.504 174.900 0.068 0.000 0.975 271 G CA 0.512 45.648 45.100 0.060 0.000 0.642 271 G HN 0.679 nan 8.290 nan 0.000 0.536 272 N N -0.931 117.804 118.700 0.059 0.000 2.273 272 N HA 0.220 4.960 4.740 0.000 0.000 0.192 272 N C 0.252 175.792 175.510 0.050 0.000 1.132 272 N CA 0.803 53.881 53.050 0.046 0.000 0.887 272 N CB 1.332 39.837 38.487 0.030 0.000 1.048 272 N HN 0.343 nan 8.380 nan 0.000 0.490 273 V N 1.875 121.827 119.914 0.064 0.000 2.735 273 V HA 0.501 4.621 4.120 0.000 0.000 0.310 273 V C -0.390 175.744 176.094 0.068 0.000 1.061 273 V CA -0.715 61.620 62.300 0.058 0.000 0.913 273 V CB 2.819 34.676 31.823 0.057 0.000 1.005 273 V HN -0.061 nan 8.190 nan 0.000 0.428 274 I N 4.568 125.161 120.570 0.038 0.000 2.382 274 I HA 0.405 4.575 4.170 0.000 0.000 0.286 274 I C -0.843 175.310 176.117 0.059 0.000 1.002 274 I CA -0.584 60.721 61.300 0.008 0.000 1.135 274 I CB 1.746 39.705 38.000 -0.069 0.000 1.288 274 I HN 0.408 nan 8.210 nan 0.000 0.448 275 L N 7.586 128.863 121.223 0.090 0.000 2.289 275 L HA 0.469 4.809 4.340 0.000 0.000 0.285 275 L C -0.956 176.025 176.870 0.186 0.000 1.049 275 L CA -0.127 54.785 54.840 0.119 0.000 0.804 275 L CB 1.026 43.141 42.059 0.094 0.000 1.195 275 L HN 0.386 nan 8.230 nan 0.000 0.428 276 F N 6.776 126.743 119.950 0.029 0.000 2.405 276 F HA 0.558 5.085 4.527 0.000 0.000 0.355 276 F C -0.621 175.200 175.800 0.034 0.000 1.121 276 F CA -1.180 56.837 58.000 0.028 0.000 1.112 276 F CB 0.541 39.551 39.000 0.016 0.000 1.126 276 F HN 0.307 nan 8.300 nan 0.000 0.481 277 I N 6.083 126.397 120.570 -0.427 0.000 2.371 277 I HA 0.158 4.328 4.170 0.000 0.000 0.282 277 I C -0.446 175.228 176.117 -0.739 0.000 1.031 277 I CA -0.710 60.297 61.300 -0.489 0.000 1.180 277 I CB 0.847 38.750 38.000 -0.161 0.000 1.336 277 I HN 0.473 nan 8.210 nan 0.000 0.467 278 D N 5.628 125.454 120.400 -0.957 0.000 2.341 278 D HA 0.074 4.714 4.640 0.000 0.000 0.245 278 D C 0.313 176.459 176.300 -0.256 0.000 1.106 278 D CA 0.429 54.075 54.000 -0.591 0.000 0.905 278 D CB 0.733 41.285 40.800 -0.413 0.000 1.202 278 D HN 0.509 nan 8.370 nan 0.000 0.426 279 E N 0.804 120.951 120.200 -0.089 0.000 2.228 279 E HA -0.254 4.096 4.350 0.000 0.000 0.213 279 E C 0.874 177.313 176.600 -0.268 0.000 1.282 279 E CA -0.220 56.137 56.400 -0.071 0.000 0.707 279 E CB -0.823 28.789 29.700 -0.147 0.000 1.150 279 E HN 0.394 nan 8.360 nan 0.000 0.362 280 L N 1.259 122.421 121.223 -0.102 0.000 2.089 280 L HA -0.268 4.072 4.340 0.000 0.000 0.213 280 L C 2.547 179.318 176.870 -0.165 0.000 1.079 280 L CA 2.723 57.483 54.840 -0.132 0.000 0.758 280 L CB -0.471 41.516 42.059 -0.121 0.000 0.891 280 L HN 0.594 nan 8.230 nan 0.000 0.433 281 H N -2.873 116.115 119.070 -0.136 0.000 2.422 281 H HA -0.166 4.391 4.556 0.000 0.000 0.298 281 H C 1.998 177.135 175.328 -0.318 0.000 1.098 281 H CA 1.586 57.509 56.048 -0.207 0.000 1.315 281 H CB -1.469 28.181 29.762 -0.187 0.000 1.382 281 H HN 0.410 nan 8.280 nan 0.000 0.523 282 T N 0.069 114.135 114.554 -0.813 0.000 3.007 282 T HA -0.012 4.338 4.350 0.000 0.000 0.270 282 T C 1.585 176.105 174.700 -0.301 0.000 1.107 282 T CA 0.777 62.550 62.100 -0.545 0.000 1.118 282 T CB -0.188 68.369 68.868 -0.518 0.000 0.889 282 T HN 0.198 nan 8.240 nan 0.000 0.506 283 M N 0.878 120.345 119.600 -0.221 0.000 2.441 283 M HA 0.254 4.735 4.480 0.000 0.000 0.244 283 M C 1.214 177.481 176.300 -0.055 0.000 1.122 283 M CA 0.421 55.666 55.300 -0.092 0.000 1.041 283 M CB 0.437 33.011 32.600 -0.044 0.000 1.438 283 M HN 0.238 nan 8.290 nan 0.000 0.484 284 V N -3.600 116.263 119.914 -0.085 0.000 2.925 284 V HA 0.770 4.890 4.120 0.000 0.000 0.361 284 V C 0.715 176.811 176.094 0.003 0.000 1.361 284 V CA 0.292 62.584 62.300 -0.013 0.000 1.184 284 V CB -0.052 31.795 31.823 0.040 0.000 1.245 284 V HN 0.492 nan 8.190 nan 0.000 0.575 285 G N -0.237 108.517 108.800 -0.077 0.000 2.624 285 G HA2 0.147 4.107 3.960 0.000 0.000 0.190 285 G HA3 0.147 4.107 3.960 0.000 0.000 0.190 285 G C 0.487 175.269 174.900 -0.196 0.000 1.008 285 G CA 0.182 45.274 45.100 -0.014 0.000 0.731 285 G HN 1.441 nan 8.290 nan 0.000 0.478 294 D N 1.426 121.821 120.400 -0.009 0.000 2.443 294 D HA 0.603 5.244 4.640 0.000 0.000 0.221 294 D C 0.556 176.871 176.300 0.026 0.000 1.097 294 D CA 0.170 54.172 54.000 0.003 0.000 0.865 294 D CB 1.391 42.198 40.800 0.012 0.000 1.034 294 D HN 0.420 nan 8.370 nan 0.000 0.511 295 A N 2.892 125.733 122.820 0.035 0.000 2.337 295 A HA 0.299 4.620 4.320 0.000 0.000 0.227 295 A C 1.885 179.492 177.584 0.038 0.000 1.259 295 A CA 0.398 52.460 52.037 0.043 0.000 0.870 295 A CB -0.037 18.996 19.000 0.055 0.000 0.927 295 A HN 0.587 nan 8.150 nan 0.000 0.497 296 G N 1.060 109.884 108.800 0.039 0.000 2.469 296 G HA2 -0.333 3.627 3.960 0.000 0.000 0.219 296 G HA3 -0.333 3.627 3.960 0.000 0.000 0.219 296 G C 1.310 176.233 174.900 0.038 0.000 1.150 296 G CA 1.325 46.453 45.100 0.048 0.000 0.763 296 G HN 0.570 nan 8.290 nan 0.000 0.561 297 N N 0.440 119.157 118.700 0.029 0.000 2.205 297 N HA -0.111 4.629 4.740 0.000 0.000 0.186 297 N C 2.349 177.869 175.510 0.016 0.000 1.015 297 N CA 1.811 54.873 53.050 0.020 0.000 0.862 297 N CB -0.252 38.245 38.487 0.017 0.000 0.986 297 N HN 0.659 nan 8.380 nan 0.000 0.429 298 M N -1.961 117.649 119.600 0.017 0.000 2.466 298 M HA 0.181 4.661 4.480 0.000 0.000 0.265 298 M C 1.475 177.784 176.300 0.015 0.000 1.122 298 M CA 0.932 56.238 55.300 0.010 0.000 1.157 298 M CB -0.139 32.462 32.600 0.002 0.000 1.352 298 M HN -0.071 nan 8.290 nan 0.000 0.464 299 L N 0.918 122.158 121.223 0.029 0.000 2.072 299 L HA -0.049 4.291 4.340 0.000 0.000 0.205 299 L C 2.528 179.417 176.870 0.031 0.000 1.079 299 L CA 1.242 56.108 54.840 0.044 0.000 0.752 299 L CB -0.623 41.484 42.059 0.079 0.000 0.906 299 L HN 0.334 nan 8.230 nan 0.000 0.436 300 K N 0.111 120.529 120.400 0.029 0.000 2.020 300 K HA -0.172 4.148 4.320 0.000 0.000 0.212 300 K C -0.425 176.168 176.600 -0.012 0.000 1.050 300 K CA 1.849 58.142 56.287 0.009 0.000 0.929 300 K CB -1.186 31.324 32.500 0.017 0.000 0.714 300 K HN 0.310 nan 8.250 nan 0.000 0.443 301 P HA -0.109 nan 4.420 nan 0.000 0.219 301 P C 1.035 178.325 177.300 -0.018 0.000 1.150 301 P CA 1.499 64.591 63.100 -0.013 0.000 0.814 301 P CB 0.113 31.809 31.700 -0.007 0.000 0.787 302 A N 0.487 123.301 122.820 -0.010 0.000 1.877 302 A HA -0.140 4.180 4.320 0.000 0.000 0.216 302 A C 2.437 180.006 177.584 -0.025 0.000 1.186 302 A CA 1.431 53.463 52.037 -0.009 0.000 0.620 302 A CB -1.610 17.394 19.000 0.007 0.000 0.822 302 A HN 0.124 nan 8.150 nan 0.000 0.443 303 L N -0.856 120.342 121.223 -0.042 0.000 2.027 303 L HA -0.168 4.172 4.340 0.000 0.000 0.206 303 L C 3.088 179.898 176.870 -0.100 0.000 1.074 303 L CA 1.079 55.863 54.840 -0.092 0.000 0.745 303 L CB -0.520 41.437 42.059 -0.171 0.000 0.898 303 L HN 0.423 nan 8.230 nan 0.000 0.433 304 A N 0.047 122.820 122.820 -0.078 0.000 1.972 304 A HA -0.171 4.149 4.320 0.000 0.000 0.219 304 A C 2.269 179.818 177.584 -0.059 0.000 1.169 304 A CA 1.415 53.411 52.037 -0.068 0.000 0.635 304 A CB -0.400 18.572 19.000 -0.047 0.000 0.810 304 A HN 0.368 nan 8.150 nan 0.000 0.446 305 R N -1.643 118.827 120.500 -0.049 0.000 2.317 305 R HA 0.239 4.579 4.340 0.000 0.000 0.208 305 R C 1.201 177.471 176.300 -0.051 0.000 0.914 305 R CA 0.497 56.572 56.100 -0.042 0.000 1.060 305 R CB 0.044 30.328 30.300 -0.027 0.000 1.015 305 R HN 0.643 nan 8.270 nan 0.000 0.498 306 G N 1.532 110.290 108.800 -0.069 0.000 2.148 306 G HA2 -0.319 3.642 3.960 0.000 0.000 0.254 306 G HA3 -0.319 3.642 3.960 0.000 0.000 0.254 306 G C 0.503 175.375 174.900 -0.047 0.000 0.981 306 G CA 0.502 45.548 45.100 -0.090 0.000 0.670 306 G HN 0.465 nan 8.290 nan 0.000 0.528 307 E N -1.302 118.885 120.200 -0.022 0.000 2.435 307 E HA 0.242 4.592 4.350 0.000 0.000 0.195 307 E C 0.698 177.313 176.600 0.025 0.000 1.029 307 E CA 0.477 56.879 56.400 0.003 0.000 0.865 307 E CB 0.395 30.096 29.700 0.003 0.000 0.833 307 E HN 0.471 nan 8.360 nan 0.000 0.510 308 L N 0.335 121.574 121.223 0.027 0.000 2.404 308 L HA 0.316 4.656 4.340 0.000 0.000 0.272 308 L C -1.534 175.404 176.870 0.113 0.000 0.980 308 L CA -0.587 54.293 54.840 0.067 0.000 0.836 308 L CB 1.543 43.634 42.059 0.054 0.000 1.238 308 L HN -0.107 nan 8.230 nan 0.000 0.408 309 H N 5.200 124.287 119.070 0.029 0.000 2.587 309 H HA 0.665 5.222 4.556 0.000 0.000 0.325 309 H C -0.897 174.475 175.328 0.074 0.000 1.012 309 H CA -0.652 55.416 56.048 0.033 0.000 1.213 309 H CB 1.115 30.893 29.762 0.028 0.000 1.431 309 H HN 0.979 nan 8.280 nan 0.000 0.492 310 C N 2.826 122.254 119.300 0.213 0.000 3.236 310 C HA 0.766 5.226 4.460 0.000 0.000 0.312 310 C C -1.136 173.975 174.990 0.201 0.000 1.374 310 C CA -0.724 58.397 59.018 0.172 0.000 1.455 310 C CB 1.068 28.937 27.740 0.215 0.000 1.834 310 C HN 0.509 nan 8.230 nan 0.000 0.460 311 V N 1.790 121.840 119.914 0.226 0.000 2.448 311 V HA 0.810 4.930 4.120 0.000 0.000 0.295 311 V C 0.786 177.100 176.094 0.367 0.000 1.025 311 V CA 0.671 63.124 62.300 0.255 0.000 0.859 311 V CB 1.303 33.236 31.823 0.184 0.000 0.988 311 V HN 1.386 nan 8.190 nan 0.000 0.431 312 G N 2.662 111.615 108.800 0.255 0.000 2.644 312 G HA2 0.862 4.822 3.960 0.000 0.000 0.307 312 G HA3 0.862 4.822 3.960 0.000 0.000 0.307 312 G C -1.019 174.005 174.900 0.207 0.000 1.250 312 G CA -0.411 44.776 45.100 0.146 0.000 0.996 312 G HN 1.172 nan 8.290 nan 0.000 0.489 313 A N -0.119 122.790 122.820 0.149 0.000 2.459 313 A HA 0.909 5.229 4.320 0.000 0.000 0.296 313 A C -0.151 177.504 177.584 0.119 0.000 1.039 313 A CA 0.146 52.285 52.037 0.169 0.000 0.698 313 A CB 1.549 20.745 19.000 0.326 0.000 1.261 313 A HN 1.910 nan 8.150 nan 0.000 0.405 314 T N -1.568 113.040 114.554 0.090 0.000 2.665 314 T HA 0.796 5.146 4.350 0.000 0.000 0.303 314 T C 0.068 174.782 174.700 0.024 0.000 1.334 314 T CA 0.065 62.218 62.100 0.088 0.000 1.011 314 T CB 0.888 69.828 68.868 0.119 0.000 1.573 314 T HN 1.701 nan 8.240 nan 0.000 0.492 315 T N -0.483 114.054 114.554 -0.028 0.000 2.881 315 T HA 0.535 4.885 4.350 0.000 0.000 0.278 315 T C 1.252 175.976 174.700 0.040 0.000 0.982 315 T CA -0.576 61.524 62.100 0.000 0.000 0.989 315 T CB 1.068 69.921 68.868 -0.024 0.000 1.058 315 T HN 0.674 nan 8.240 nan 0.000 0.529 316 L N 0.575 121.844 121.223 0.076 0.000 2.017 316 L HA -0.012 4.328 4.340 0.000 0.000 0.208 316 L C 2.026 178.971 176.870 0.127 0.000 1.073 316 L CA 1.993 56.909 54.840 0.127 0.000 0.745 316 L CB -1.037 41.124 42.059 0.171 0.000 0.894 316 L HN 0.724 nan 8.230 nan 0.000 0.432 317 D N -0.401 120.041 120.400 0.070 0.000 2.144 317 D HA -0.184 4.456 4.640 0.000 0.000 0.199 317 D C 2.097 178.419 176.300 0.037 0.000 0.984 317 D CA 1.332 55.358 54.000 0.044 0.000 0.834 317 D CB 0.076 40.888 40.800 0.019 0.000 0.955 317 D HN 0.550 nan 8.370 nan 0.000 0.465 318 E N -0.669 119.544 120.200 0.022 0.000 2.107 318 E HA -0.164 4.186 4.350 0.000 0.000 0.191 318 E C 1.861 178.549 176.600 0.147 0.000 0.982 318 E CA 0.413 56.837 56.400 0.040 0.000 0.809 318 E CB -0.107 29.381 29.700 -0.352 0.000 0.756 318 E HN 0.344 nan 8.360 nan 0.000 0.459 319 Y N 1.577 121.877 120.300 0.000 0.000 2.200 319 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 319 Y C 2.118 178.026 175.900 0.013 0.000 1.137 319 Y CA 1.570 59.673 58.100 0.005 0.000 1.163 319 Y CB 0.131 38.571 38.460 -0.033 0.000 0.988 319 Y HN -0.165 nan 8.280 nan 0.000 0.518 320 R N -0.221 120.367 120.500 0.146 0.000 2.081 320 R HA -0.213 4.127 4.340 0.000 0.000 0.235 320 R C 2.423 178.663 176.300 -0.100 0.000 1.131 320 R CA 1.874 58.001 56.100 0.045 0.000 0.960 320 R CB -0.436 29.906 30.300 0.070 0.000 0.856 320 R HN 0.458 nan 8.270 nan 0.000 0.436 321 Q N -0.435 119.263 119.800 -0.170 0.000 2.083 321 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 321 Q C 0.946 176.614 176.000 -0.552 0.000 0.969 321 Q CA 1.459 57.011 55.803 -0.419 0.000 0.838 321 Q CB 0.235 28.580 28.738 -0.655 0.000 0.900 321 Q HN 0.445 nan 8.270 nan 0.000 0.436 322 Y N -1.505 118.754 120.300 -0.069 0.000 2.458 322 Y HA 0.233 4.783 4.550 0.000 0.000 0.254 322 Y C 1.382 177.202 175.900 -0.133 0.000 1.120 322 Y CA -0.080 57.980 58.100 -0.066 0.000 1.282 322 Y CB 0.734 39.190 38.460 -0.007 0.000 1.109 322 Y HN 0.065 nan 8.280 nan 0.000 0.526 323 I N -1.278 119.185 120.570 -0.178 0.000 3.570 323 I HA -0.031 4.139 4.170 0.000 0.000 0.270 323 I C 1.909 177.833 176.117 -0.322 0.000 1.162 323 I CA 0.280 61.383 61.300 -0.327 0.000 1.413 323 I CB 0.119 37.663 38.000 -0.760 0.000 1.437 323 I HN -0.038 nan 8.210 nan 0.000 0.457 324 E N 1.735 121.671 120.200 -0.440 0.000 2.160 324 E HA -0.237 4.113 4.350 0.000 0.000 0.195 324 E C 1.669 178.229 176.600 -0.066 0.000 0.991 324 E CA 1.324 57.620 56.400 -0.172 0.000 0.810 324 E CB 0.139 29.819 29.700 -0.033 0.000 0.742 324 E HN 0.311 nan 8.360 nan 0.000 0.466 325 K N 0.156 120.508 120.400 -0.079 0.000 2.486 325 K HA -0.038 4.282 4.320 0.000 0.000 0.194 325 K C 0.161 176.745 176.600 -0.027 0.000 1.033 325 K CA 0.226 56.485 56.287 -0.047 0.000 1.004 325 K CB 0.321 32.781 32.500 -0.066 0.000 0.798 325 K HN -0.053 nan 8.250 nan 0.000 0.495 326 D N 0.117 120.503 120.400 -0.024 0.000 2.472 326 D HA 0.208 4.848 4.640 0.000 0.000 0.234 326 D C 0.564 176.875 176.300 0.017 0.000 1.088 326 D CA -0.239 53.763 54.000 0.004 0.000 0.882 326 D CB 1.353 42.165 40.800 0.019 0.000 1.037 326 D HN 0.053 nan 8.370 nan 0.000 0.520 327 A N 3.591 126.421 122.820 0.017 0.000 1.948 327 A HA -0.161 4.159 4.320 0.000 0.000 0.220 327 A C 2.063 179.660 177.584 0.022 0.000 1.177 327 A CA 1.962 54.011 52.037 0.022 0.000 0.636 327 A CB -0.389 18.621 19.000 0.016 0.000 0.815 327 A HN 0.609 nan 8.150 nan 0.000 0.449 328 A N -1.121 121.712 122.820 0.020 0.000 2.125 328 A HA 0.115 4.435 4.320 0.000 0.000 0.219 328 A C 2.038 179.634 177.584 0.020 0.000 1.156 328 A CA 1.442 53.487 52.037 0.014 0.000 0.671 328 A CB -0.334 18.675 19.000 0.016 0.000 0.794 328 A HN 0.503 nan 8.150 nan 0.000 0.459 329 L N -2.176 119.084 121.223 0.062 0.000 2.347 329 L HA 0.065 4.405 4.340 0.000 0.000 0.196 329 L C 2.515 179.499 176.870 0.190 0.000 1.072 329 L CA 0.590 55.519 54.840 0.148 0.000 0.817 329 L CB -0.470 41.727 42.059 0.228 0.000 1.029 329 L HN 0.281 nan 8.230 nan 0.000 0.478 330 E N 1.552 121.833 120.200 0.136 0.000 2.097 330 E HA -0.240 4.110 4.350 0.000 0.000 0.196 330 E C 2.093 178.772 176.600 0.131 0.000 1.000 330 E CA 1.486 57.976 56.400 0.150 0.000 0.804 330 E CB 0.057 29.803 29.700 0.076 0.000 0.740 330 E HN 0.357 nan 8.360 nan 0.000 0.454 331 R N -0.289 120.245 120.500 0.056 0.000 2.285 331 R HA -0.019 4.321 4.340 0.000 0.000 0.213 331 R C 2.017 178.304 176.300 -0.022 0.000 1.068 331 R CA 0.656 56.770 56.100 0.024 0.000 1.004 331 R CB 0.056 30.358 30.300 0.004 0.000 0.873 331 R HN 0.015 nan 8.270 nan 0.000 0.467 332 R N -0.548 119.891 120.500 -0.102 0.000 2.282 332 R HA 0.176 4.516 4.340 0.000 0.000 0.195 332 R C 0.251 176.361 176.300 -0.317 0.000 0.909 332 R CA 0.446 56.379 56.100 -0.279 0.000 1.039 332 R CB 0.226 30.216 30.300 -0.516 0.000 1.015 332 R HN 0.069 nan 8.270 nan 0.000 0.513 333 F N 0.611 120.626 119.950 0.108 0.000 2.483 333 F HA 0.413 4.940 4.527 0.000 0.000 0.329 333 F C 0.400 176.288 175.800 0.147 0.000 1.064 333 F CA -1.162 56.928 58.000 0.150 0.000 0.986 333 F CB 1.387 40.527 39.000 0.232 0.000 1.218 333 F HN -0.270 nan 8.300 nan 0.000 0.484 334 Q N 2.369 122.363 119.800 0.322 0.000 2.292 334 Q HA 0.308 4.649 4.340 0.000 0.000 0.270 334 Q C -1.444 174.533 176.000 -0.038 0.000 1.024 334 Q CA -0.780 55.101 55.803 0.129 0.000 0.768 334 Q CB 1.502 30.294 28.738 0.090 0.000 1.250 334 Q HN 0.475 nan 8.270 nan 0.000 0.447 335 K N 1.867 122.127 120.400 -0.235 0.000 2.412 335 K HA 0.367 4.687 4.320 0.000 0.000 0.281 335 K C -0.873 175.450 176.600 -0.462 0.000 1.027 335 K CA -0.143 55.798 56.287 -0.576 0.000 0.989 335 K CB 0.832 32.818 32.500 -0.858 0.000 0.935 335 K HN 0.387 nan 8.250 nan 0.000 0.475 336 V N 5.380 124.997 119.914 -0.496 0.000 2.419 336 V HA 0.235 4.356 4.120 0.000 0.000 0.287 336 V C -0.773 175.114 176.094 -0.345 0.000 1.017 336 V CA -0.836 61.294 62.300 -0.282 0.000 0.844 336 V CB 0.396 32.143 31.823 -0.127 0.000 1.011 336 V HN 0.539 nan 8.190 nan 0.000 0.429 337 F N 3.608 123.525 119.950 -0.055 0.000 2.429 337 F HA 0.515 5.042 4.527 0.000 0.000 0.348 337 F C 0.416 176.197 175.800 -0.032 0.000 1.109 337 F CA -0.228 57.743 58.000 -0.049 0.000 1.232 337 F CB 1.202 40.175 39.000 -0.045 0.000 1.157 337 F HN 0.173 nan 8.300 nan 0.000 0.564 338 V N 2.807 122.815 119.914 0.157 0.000 2.482 338 V HA 0.683 4.803 4.120 0.000 0.000 0.295 338 V C -0.108 176.036 176.094 0.083 0.000 1.026 338 V CA -0.983 61.367 62.300 0.083 0.000 0.856 338 V CB 1.157 33.001 31.823 0.036 0.000 1.001 338 V HN 0.955 nan 8.190 nan 0.000 0.424 339 A N 3.528 126.385 122.820 0.060 0.000 2.269 339 A HA 0.697 5.017 4.320 0.000 0.000 0.319 339 A C 0.183 177.783 177.584 0.027 0.000 1.110 339 A CA -0.615 51.446 52.037 0.040 0.000 0.847 339 A CB 0.472 19.486 19.000 0.024 0.000 1.161 339 A HN 0.796 nan 8.150 nan 0.000 0.497 340 E N 1.386 121.599 120.200 0.021 0.000 2.442 340 E HA 0.129 4.479 4.350 0.000 0.000 0.262 340 E C -1.881 174.726 176.600 0.011 0.000 1.004 340 E CA -0.780 55.630 56.400 0.016 0.000 0.928 340 E CB 0.157 29.864 29.700 0.012 0.000 0.937 340 E HN 0.476 nan 8.360 nan 0.000 0.446 341 P HA 0.008 nan 4.420 nan 0.000 0.276 341 P C -0.583 176.720 177.300 0.005 0.000 1.252 341 P CA -0.461 62.642 63.100 0.006 0.000 0.802 341 P CB 0.787 32.490 31.700 0.005 0.000 1.035 342 S N -0.306 115.396 115.700 0.003 0.000 2.593 342 S HA 0.086 4.556 4.470 0.000 0.000 0.269 342 S C 1.469 176.070 174.600 0.002 0.000 1.334 342 S CA -0.668 57.533 58.200 0.002 0.000 1.015 342 S CB 0.202 63.403 63.200 0.001 0.000 0.912 342 S HN 0.221 nan 8.310 nan 0.000 0.541 343 V N 1.670 121.585 119.914 0.002 0.000 2.332 343 V HA -0.189 3.931 4.120 0.000 0.000 0.248 343 V C 2.755 178.850 176.094 0.002 0.000 1.055 343 V CA 2.377 64.678 62.300 0.002 0.000 1.038 343 V CB -1.284 30.540 31.823 0.002 0.000 0.651 343 V HN 1.065 nan 8.190 nan 0.000 0.450 344 E N 0.172 120.373 120.200 0.001 0.000 2.038 344 E HA -0.295 4.055 4.350 0.000 0.000 0.195 344 E C 1.858 178.458 176.600 0.000 0.000 1.000 344 E CA 1.873 58.273 56.400 0.000 0.000 0.803 344 E CB -0.117 29.583 29.700 -0.000 0.000 0.750 344 E HN 0.606 nan 8.360 nan 0.000 0.448 345 D N -0.491 119.909 120.400 0.000 0.000 2.178 345 D HA -0.095 4.545 4.640 0.000 0.000 0.202 345 D C 1.907 178.207 176.300 0.000 0.000 0.974 345 D CA 1.257 55.257 54.000 -0.000 0.000 0.841 345 D CB -0.396 40.404 40.800 -0.001 0.000 0.953 345 D HN 0.194 nan 8.370 nan 0.000 0.478 346 T N 1.491 116.046 114.554 0.001 0.000 2.737 346 T HA -0.089 4.261 4.350 0.000 0.000 0.265 346 T C 2.138 176.839 174.700 0.002 0.000 1.038 346 T CA 0.952 63.054 62.100 0.002 0.000 1.144 346 T CB -0.211 68.659 68.868 0.004 0.000 0.866 346 T HN 0.374 nan 8.240 nan 0.000 0.434 347 I N -0.041 120.530 120.570 0.002 0.000 2.830 347 I HA 0.205 4.375 4.170 0.000 0.000 0.263 347 I C 2.469 178.586 176.117 0.001 0.000 1.230 347 I CA 0.692 61.993 61.300 0.002 0.000 1.480 347 I CB -0.500 37.501 38.000 0.002 0.000 1.095 347 I HN 0.072 nan 8.210 nan 0.000 0.455 348 A N 1.676 124.496 122.820 0.000 0.000 2.125 348 A HA -0.074 4.246 4.320 0.000 0.000 0.219 348 A C 2.363 179.947 177.584 -0.000 0.000 1.156 348 A CA 1.324 53.360 52.037 -0.000 0.000 0.671 348 A CB -0.773 18.227 19.000 -0.001 0.000 0.794 348 A HN 0.649 nan 8.150 nan 0.000 0.459 349 I N -0.402 120.168 120.570 0.000 0.000 2.676 349 I HA 0.014 4.184 4.170 0.000 0.000 0.259 349 I C 0.233 176.350 176.117 0.001 0.000 1.194 349 I CA 0.161 61.462 61.300 0.000 0.000 1.473 349 I CB -0.059 37.941 38.000 0.001 0.000 1.096 349 I HN 0.198 nan 8.210 nan 0.000 0.443 350 L N 1.877 123.100 121.223 0.001 0.000 2.461 350 L HA 0.147 4.487 4.340 0.000 0.000 0.272 350 L C 0.403 177.274 176.870 0.001 0.000 1.197 350 L CA 0.242 55.083 54.840 0.002 0.000 0.836 350 L CB 0.298 42.358 42.059 0.002 0.000 1.105 350 L HN 0.158 nan 8.230 nan 0.000 0.477 351 R N 0.000 120.501 120.500 0.001 0.000 2.786 351 R HA 0.000 4.340 4.340 0.000 0.000 0.208 351 R CA 0.000 56.101 56.100 0.001 0.000 0.921 351 R CB 0.000 30.301 30.300 0.001 0.000 0.687 351 R HN 0.000 nan 8.270 nan 0.000 0.535