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 1sk3_1_A DATA FIRST_RESID 177 DATA SEQUENCE VcPNIIKRSA WEARETHcPK MNLPAKYVII IHTAGTScTV STDcQTVVRN DATA SEQUENCE IQSFHMDTRN FcDIGYHFLV GQDGGVYEGV GWHIQGSHTY GFNDIALGIA DATA SEQUENCE FIGYFVEKPP NAAALEAAQD LIQcAVVEGY LTPNYLLMGH SDVVNILSPG DATA SEQUENCE QALYNIISTW PHFKH 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 177 V HA 0.000 nan 4.120 nan 0.000 0.244 177 V C 0.000 176.087 176.094 -0.012 0.000 1.182 177 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 177 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 178 c N 3.680 122.287 118.600 0.012 0.000 2.665 178 c HA 0.414 4.984 4.570 0.000 0.000 0.416 178 c C -0.916 173.163 174.090 -0.019 0.000 1.305 178 c CA 0.133 56.468 56.329 0.010 0.000 1.903 178 c CB -0.616 41.943 42.510 0.081 0.000 2.704 178 c HN 0.957 nan 8.230 nan 0.000 0.629 179 P HA 0.034 nan 4.420 nan 0.000 0.280 179 P C 0.312 177.580 177.300 -0.054 0.000 1.278 179 P CA 0.053 63.113 63.100 -0.068 0.000 0.787 179 P CB 0.394 32.032 31.700 -0.104 0.000 1.163 180 N N -0.313 118.350 118.700 -0.061 0.000 2.519 180 N HA -0.123 4.617 4.740 0.000 0.000 0.186 180 N C 0.207 175.685 175.510 -0.053 0.000 1.062 180 N CA 0.292 53.312 53.050 -0.050 0.000 0.910 180 N CB -1.285 37.167 38.487 -0.059 0.000 0.958 180 N HN 0.395 nan 8.380 nan 0.000 0.445 181 I N -0.752 119.771 120.570 -0.078 0.000 3.588 181 I HA -0.291 3.879 4.170 0.000 0.000 0.126 181 I C -0.002 176.096 176.117 -0.032 0.000 0.989 181 I CA 0.394 61.669 61.300 -0.042 0.000 2.745 181 I CB -1.702 36.327 38.000 0.047 0.000 1.196 181 I HN 0.192 nan 8.210 nan 0.000 0.343 182 I N 5.003 125.492 120.570 -0.136 0.000 2.421 182 I HA 0.270 4.440 4.170 0.000 0.000 0.291 182 I C 0.875 177.074 176.117 0.136 0.000 1.089 182 I CA -0.305 60.954 61.300 -0.070 0.000 1.354 182 I CB 0.118 37.973 38.000 -0.242 0.000 1.413 182 I HN 0.372 nan 8.210 nan 0.000 0.513 183 K N 6.164 126.641 120.400 0.130 0.000 2.402 183 K HA 0.009 4.329 4.320 0.000 0.000 0.265 183 K C 1.024 177.679 176.600 0.093 0.000 0.978 183 K CA 0.110 56.476 56.287 0.132 0.000 0.913 183 K CB 0.324 32.853 32.500 0.049 0.000 0.954 183 K HN 0.724 nan 8.250 nan 0.000 0.511 184 R N 0.423 120.819 120.500 -0.174 0.000 2.096 184 R HA -0.136 4.204 4.340 0.000 0.000 0.235 184 R C 2.239 178.054 176.300 -0.808 0.000 1.127 184 R CA 1.808 57.340 56.100 -0.947 0.000 0.968 184 R CB -0.243 29.677 30.300 -0.633 0.000 0.861 184 R HN 0.746 nan 8.270 nan 0.000 0.440 185 S N 0.403 115.887 115.700 -0.360 0.000 2.447 185 S HA -0.042 4.429 4.470 0.000 0.000 0.233 185 S C 2.136 176.635 174.600 -0.167 0.000 1.006 185 S CA 0.790 58.841 58.200 -0.247 0.000 0.957 185 S CB -0.021 63.102 63.200 -0.128 0.000 0.773 185 S HN 0.358 nan 8.310 nan 0.000 0.507 186 A N 1.810 124.581 122.820 -0.083 0.000 1.873 186 A HA 0.000 4.320 4.320 0.000 0.000 0.215 186 A C 1.906 179.576 177.584 0.143 0.000 1.186 186 A CA 1.240 53.316 52.037 0.065 0.000 0.616 186 A CB -1.217 17.880 19.000 0.162 0.000 0.823 186 A HN 1.012 nan 8.150 nan 0.000 0.442 187 W N -0.772 120.575 121.300 0.079 0.000 3.353 187 W HA 0.559 5.219 4.660 -0.000 0.000 0.304 187 W C -0.084 176.458 176.519 0.037 0.000 1.273 187 W CA 0.198 57.585 57.345 0.071 0.000 1.773 187 W CB -0.223 29.295 29.460 0.095 0.000 1.095 187 W HN 0.344 nan 8.180 nan 0.000 0.676 188 E N 0.478 120.492 120.200 -0.310 0.000 2.266 188 E HA -0.138 4.212 4.350 0.000 0.000 0.209 188 E C 0.077 176.436 176.600 -0.402 0.000 1.286 188 E CA 0.822 57.060 56.400 -0.271 0.000 0.677 188 E CB -1.359 28.303 29.700 -0.063 0.000 1.173 188 E HN 0.469 nan 8.360 nan 0.000 0.384 189 A N 2.272 124.645 122.820 -0.746 0.000 2.454 189 A HA 0.404 4.724 4.320 0.000 0.000 0.260 189 A C 0.343 177.787 177.584 -0.232 0.000 1.106 189 A CA -0.027 51.684 52.037 -0.542 0.000 0.780 189 A CB 0.358 18.903 19.000 -0.759 0.000 1.044 189 A HN 0.326 nan 8.150 nan 0.000 0.498 190 R N 1.911 122.358 120.500 -0.088 0.000 2.446 190 R HA 0.080 4.420 4.340 0.000 0.000 0.314 190 R C -0.088 176.162 176.300 -0.083 0.000 1.003 190 R CA -0.038 56.027 56.100 -0.057 0.000 1.018 190 R CB 0.266 30.563 30.300 -0.004 0.000 0.945 190 R HN 0.740 nan 8.270 nan 0.000 0.419 191 E N 2.129 122.265 120.200 -0.106 0.000 2.354 191 E HA 0.084 4.434 4.350 0.000 0.000 0.269 191 E C -0.174 176.340 176.600 -0.144 0.000 1.036 191 E CA 0.092 56.410 56.400 -0.138 0.000 0.876 191 E CB 0.906 30.514 29.700 -0.154 0.000 1.009 191 E HN 0.643 nan 8.360 nan 0.000 0.416 192 T N 0.645 115.082 114.554 -0.195 0.000 2.696 192 T HA 0.529 4.879 4.350 0.000 0.000 0.291 192 T C -1.022 173.465 174.700 -0.355 0.000 1.095 192 T CA -0.809 61.181 62.100 -0.183 0.000 1.026 192 T CB 0.744 69.576 68.868 -0.060 0.000 1.390 192 T HN 0.501 nan 8.240 nan 0.000 0.513 193 H N -0.826 118.251 119.070 0.011 0.000 2.917 193 H HA 0.589 5.145 4.556 0.000 0.000 0.279 193 H C -0.740 174.597 175.328 0.016 0.000 1.211 193 H CA -0.737 55.320 56.048 0.014 0.000 1.534 193 H CB 0.518 30.287 29.762 0.011 0.000 1.581 193 H HN 0.772 nan 8.280 nan 0.000 0.510 194 c N 3.493 122.159 118.600 0.109 0.000 2.399 194 c HA 0.394 4.964 4.570 0.000 0.000 0.348 194 c C -1.824 172.309 174.090 0.071 0.000 1.183 194 c CA -1.665 54.706 56.329 0.070 0.000 2.023 194 c CB 1.387 43.915 42.510 0.029 0.000 2.361 194 c HN 0.613 nan 8.230 nan 0.000 0.521 195 P HA 0.060 nan 4.420 nan 0.000 0.261 195 P C -0.292 177.047 177.300 0.065 0.000 1.203 195 P CA 0.383 63.512 63.100 0.047 0.000 0.767 195 P CB 0.240 31.955 31.700 0.025 0.000 0.785 196 K N 4.864 125.314 120.400 0.084 0.000 2.230 196 K HA 0.280 4.600 4.320 0.000 0.000 0.253 196 K C 0.278 176.948 176.600 0.117 0.000 1.008 196 K CA -0.237 56.121 56.287 0.120 0.000 0.910 196 K CB 0.576 33.152 32.500 0.127 0.000 0.994 196 K HN 0.607 nan 8.250 nan 0.000 0.495 197 M N 0.290 119.984 119.600 0.157 0.000 2.602 197 M HA 0.295 4.775 4.480 0.000 0.000 0.312 197 M C -1.173 175.222 176.300 0.158 0.000 1.181 197 M CA -0.869 54.519 55.300 0.146 0.000 0.910 197 M CB 1.865 34.570 32.600 0.174 0.000 1.723 197 M HN 0.517 nan 8.290 nan 0.000 0.459 198 N N 4.022 122.797 118.700 0.125 0.000 2.400 198 N HA 0.046 4.786 4.740 0.000 0.000 0.267 198 N C 0.521 176.117 175.510 0.143 0.000 1.208 198 N CA -0.384 52.738 53.050 0.119 0.000 0.951 198 N CB 0.431 38.967 38.487 0.083 0.000 1.227 198 N HN 0.778 nan 8.380 nan 0.000 0.488 199 L N 0.752 122.084 121.223 0.182 0.000 2.211 199 L HA -0.101 4.239 4.340 0.000 0.000 0.216 199 L C -1.221 175.749 176.870 0.166 0.000 1.092 199 L CA 1.353 56.325 54.840 0.220 0.000 0.767 199 L CB -1.930 40.306 42.059 0.293 0.000 0.894 199 L HN 0.429 nan 8.230 nan 0.000 0.437 200 P HA 0.081 nan 4.420 nan 0.000 0.256 200 P C -0.500 176.863 177.300 0.104 0.000 1.688 200 P CA 0.033 63.178 63.100 0.074 0.000 1.162 200 P CB 0.154 31.878 31.700 0.040 0.000 1.870 201 A N 3.439 126.343 122.820 0.139 0.000 2.477 201 A HA 0.103 4.423 4.320 0.000 0.000 0.246 201 A C 1.178 178.848 177.584 0.143 0.000 1.078 201 A CA 0.060 52.194 52.037 0.162 0.000 0.770 201 A CB 0.320 19.421 19.000 0.169 0.000 1.011 201 A HN 0.373 nan 8.150 nan 0.000 0.494 202 K N 0.800 121.291 120.400 0.151 0.000 2.361 202 K HA 0.161 4.481 4.320 0.000 0.000 0.194 202 K C -0.876 175.606 176.600 -0.197 0.000 1.032 202 K CA 0.625 56.885 56.287 -0.046 0.000 1.048 202 K CB 0.252 32.641 32.500 -0.185 0.000 0.842 202 K HN 0.728 nan 8.250 nan 0.000 0.526 203 Y N -0.619 119.839 120.300 0.263 0.000 2.669 203 Y HA 0.463 5.013 4.550 0.000 0.000 0.335 203 Y C -0.454 175.573 175.900 0.211 0.000 1.116 203 Y CA -1.369 56.899 58.100 0.279 0.000 1.081 203 Y CB 1.731 40.358 38.460 0.279 0.000 1.297 203 Y HN -0.432 nan 8.280 nan 0.000 0.484 204 V N 3.393 123.539 119.914 0.386 0.000 2.569 204 V HA 0.406 4.526 4.120 0.000 0.000 0.301 204 V C -1.065 175.132 176.094 0.170 0.000 1.044 204 V CA -0.703 61.729 62.300 0.220 0.000 0.874 204 V CB 1.674 33.614 31.823 0.195 0.000 1.002 204 V HN 0.454 nan 8.190 nan 0.000 0.424 205 I N 5.615 126.223 120.570 0.063 0.000 2.377 205 I HA 0.481 4.651 4.170 0.000 0.000 0.293 205 I C -0.436 175.667 176.117 -0.024 0.000 0.987 205 I CA -0.609 60.684 61.300 -0.012 0.000 1.185 205 I CB 1.862 39.792 38.000 -0.116 0.000 1.341 205 I HN 0.335 nan 8.210 nan 0.000 0.455 206 I N 7.306 127.894 120.570 0.030 0.000 2.312 206 I HA 0.384 4.554 4.170 0.000 0.000 0.290 206 I C 0.092 176.225 176.117 0.026 0.000 1.008 206 I CA -0.561 60.775 61.300 0.060 0.000 1.226 206 I CB 1.098 39.114 38.000 0.026 0.000 1.371 206 I HN 0.486 nan 8.210 nan 0.000 0.468 207 I N 5.170 125.746 120.570 0.010 0.000 3.002 207 I HA 0.645 4.815 4.170 0.000 0.000 0.310 207 I C -0.579 175.669 176.117 0.218 0.000 1.087 207 I CA -0.346 60.975 61.300 0.035 0.000 1.017 207 I CB 2.344 40.151 38.000 -0.321 0.000 1.226 207 I HN 0.658 nan 8.210 nan 0.000 0.443 208 H N 0.293 119.445 119.070 0.136 0.000 2.572 208 H HA 0.460 5.016 4.556 0.000 0.000 0.359 208 H C -0.099 175.282 175.328 0.088 0.000 1.134 208 H CA -0.775 55.388 56.048 0.191 0.000 1.187 208 H CB 1.708 31.649 29.762 0.299 0.000 1.597 208 H HN 0.657 nan 8.280 nan 0.000 0.524 209 T N 2.681 117.210 114.554 -0.042 0.000 2.822 209 T HA -0.196 4.154 4.350 0.000 0.000 0.270 209 T C 1.808 176.364 174.700 -0.241 0.000 1.064 209 T CA 2.120 64.149 62.100 -0.118 0.000 1.131 209 T CB -0.770 68.041 68.868 -0.096 0.000 0.858 209 T HN 0.960 nan 8.240 nan 0.000 0.483 210 A N -0.751 121.680 122.820 -0.648 0.000 3.768 210 A HA -0.153 4.167 4.320 0.000 0.000 0.270 210 A C 1.188 178.692 177.584 -0.133 0.000 1.019 210 A CA 1.869 53.568 52.037 -0.562 0.000 1.058 210 A CB -2.194 16.597 19.000 -0.348 0.000 1.085 210 A HN 0.738 nan 8.150 nan 0.000 0.857 211 G N -1.669 107.031 108.800 -0.167 0.000 3.075 211 G HA2 0.512 4.472 3.960 0.000 0.000 0.156 211 G HA3 0.512 4.472 3.960 0.000 0.000 0.156 211 G C 0.347 175.157 174.900 -0.151 0.000 1.403 211 G CA 0.759 45.771 45.100 -0.146 0.000 1.033 211 G HN 0.988 nan 8.290 nan 0.000 0.589 212 T N -0.885 113.585 114.554 -0.141 0.000 2.813 212 T HA 0.444 4.794 4.350 0.000 0.000 0.297 212 T C 0.293 174.927 174.700 -0.111 0.000 1.036 212 T CA 0.130 62.157 62.100 -0.122 0.000 1.044 212 T CB 0.744 69.547 68.868 -0.108 0.000 0.993 212 T HN 0.475 nan 8.240 nan 0.000 0.535 213 S N -0.361 115.291 115.700 -0.079 0.000 2.664 213 S HA 0.728 5.198 4.470 0.000 0.000 0.304 213 S C -0.629 173.956 174.600 -0.024 0.000 1.099 213 S CA -0.753 57.427 58.200 -0.034 0.000 1.003 213 S CB 0.224 63.428 63.200 0.007 0.000 1.092 213 S HN 1.056 nan 8.310 nan 0.000 0.525 214 c N 0.996 119.595 118.600 -0.003 0.000 2.898 214 c HA 0.868 5.438 4.570 0.000 0.000 0.304 214 c C 1.079 175.186 174.090 0.028 0.000 1.237 214 c CA 0.082 56.402 56.329 -0.015 0.000 1.529 214 c CB 0.568 43.034 42.510 -0.073 0.000 2.021 214 c HN 0.950 nan 8.230 nan 0.000 0.474 215 T N -1.581 112.991 114.554 0.030 0.000 2.958 215 T HA 0.329 4.679 4.350 0.000 0.000 0.256 215 T C 0.303 175.035 174.700 0.053 0.000 0.983 215 T CA 0.771 62.901 62.100 0.050 0.000 0.924 215 T CB -0.238 68.657 68.868 0.045 0.000 1.136 215 T HN 1.927 nan 8.240 nan 0.000 0.506 216 V N 0.428 120.370 119.914 0.046 0.000 2.864 216 V HA 0.751 4.871 4.120 0.000 0.000 0.314 216 V C 1.512 177.655 176.094 0.080 0.000 1.073 216 V CA -0.255 62.080 62.300 0.058 0.000 0.956 216 V CB 1.475 33.324 31.823 0.043 0.000 1.023 216 V HN 0.255 nan 8.190 nan 0.000 0.435 217 S N 2.013 117.783 115.700 0.115 0.000 2.369 217 S HA -0.302 4.168 4.470 0.000 0.000 0.225 217 S C 1.916 176.603 174.600 0.144 0.000 1.043 217 S CA 2.654 60.963 58.200 0.183 0.000 1.074 217 S CB -1.653 61.639 63.200 0.153 0.000 0.962 217 S HN 1.759 nan 8.310 nan 0.000 0.433 218 T N -0.259 114.352 114.554 0.095 0.000 2.778 218 T HA -0.165 4.185 4.350 0.000 0.000 0.269 218 T C 1.413 176.135 174.700 0.037 0.000 1.050 218 T CA 1.637 63.781 62.100 0.073 0.000 1.137 218 T CB -0.809 68.092 68.868 0.055 0.000 0.860 218 T HN 0.376 nan 8.240 nan 0.000 0.468 219 D N 0.650 121.058 120.400 0.013 0.000 2.103 219 D HA 0.027 4.667 4.640 0.000 0.000 0.199 219 D C 2.450 178.695 176.300 -0.093 0.000 0.978 219 D CA 0.835 54.819 54.000 -0.027 0.000 0.829 219 D CB -0.774 40.012 40.800 -0.022 0.000 0.981 219 D HN 0.464 nan 8.370 nan 0.000 0.464 220 c N 0.854 119.372 118.600 -0.135 0.000 2.413 220 c HA -0.131 4.439 4.570 0.000 0.000 0.276 220 c C 2.722 176.534 174.090 -0.464 0.000 1.248 220 c CA 0.533 56.636 56.329 -0.378 0.000 1.742 220 c CB -0.932 41.229 42.510 -0.583 0.000 2.017 220 c HN 0.408 nan 8.230 nan 0.000 0.481 221 Q N 0.143 119.817 119.800 -0.211 0.000 2.077 221 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 221 Q C 2.261 178.235 176.000 -0.044 0.000 0.989 221 Q CA 2.323 58.104 55.803 -0.036 0.000 0.853 221 Q CB -0.366 28.491 28.738 0.199 0.000 0.907 221 Q HN 0.688 nan 8.270 nan 0.000 0.418 222 T N 0.261 114.796 114.554 -0.031 0.000 2.708 222 T HA -0.121 4.229 4.350 0.000 0.000 0.266 222 T C 1.990 176.642 174.700 -0.079 0.000 1.037 222 T CA 1.339 63.430 62.100 -0.014 0.000 1.146 222 T CB -0.298 68.563 68.868 -0.012 0.000 0.865 222 T HN 0.050 nan 8.240 nan 0.000 0.435 223 V N 1.420 121.244 119.914 -0.151 0.000 2.332 223 V HA -0.160 3.961 4.120 0.000 0.000 0.248 223 V C 2.678 178.628 176.094 -0.241 0.000 1.055 223 V CA 1.353 63.544 62.300 -0.182 0.000 1.038 223 V CB -0.736 30.964 31.823 -0.205 0.000 0.651 223 V HN 0.332 nan 8.190 nan 0.000 0.450 224 V N -0.257 119.418 119.914 -0.397 0.000 2.358 224 V HA -0.240 3.880 4.120 0.000 0.000 0.246 224 V C 2.549 178.419 176.094 -0.372 0.000 1.047 224 V CA 2.177 64.129 62.300 -0.581 0.000 1.035 224 V CB -0.822 30.293 31.823 -1.179 0.000 0.658 224 V HN 0.451 nan 8.190 nan 0.000 0.452 225 R N 0.319 120.736 120.500 -0.139 0.000 2.105 225 R HA -0.170 4.170 4.340 0.000 0.000 0.239 225 R C 2.134 178.504 176.300 0.116 0.000 1.135 225 R CA 1.726 57.981 56.100 0.257 0.000 0.967 225 R CB -0.221 30.282 30.300 0.338 0.000 0.861 225 R HN 0.536 nan 8.270 nan 0.000 0.442 226 N N 0.477 119.187 118.700 0.017 0.000 2.300 226 N HA -0.075 4.665 4.740 0.000 0.000 0.179 226 N C 1.797 177.307 175.510 -0.000 0.000 1.016 226 N CA 0.895 53.951 53.050 0.011 0.000 0.876 226 N CB -0.047 38.422 38.487 -0.030 0.000 0.979 226 N HN 0.293 nan 8.380 nan 0.000 0.432 227 I N 1.037 121.559 120.570 -0.079 0.000 2.394 227 I HA -0.231 3.939 4.170 0.000 0.000 0.251 227 I C 2.575 178.575 176.117 -0.195 0.000 1.136 227 I CA 0.822 62.023 61.300 -0.164 0.000 1.425 227 I CB -0.130 37.742 38.000 -0.214 0.000 1.079 227 I HN 0.213 nan 8.210 nan 0.000 0.425 228 Q N 0.830 120.610 119.800 -0.033 0.000 1.990 228 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 228 Q C 2.358 178.431 176.000 0.123 0.000 0.980 228 Q CA 2.151 58.004 55.803 0.083 0.000 0.832 228 Q CB 0.067 28.933 28.738 0.213 0.000 0.897 228 Q HN 0.371 nan 8.270 nan 0.000 0.427 229 S N 0.692 116.464 115.700 0.119 0.000 2.365 229 S HA -0.191 4.279 4.470 0.000 0.000 0.225 229 S C 1.504 176.176 174.600 0.120 0.000 1.039 229 S CA 1.503 59.767 58.200 0.107 0.000 1.033 229 S CB -0.629 62.630 63.200 0.099 0.000 0.887 229 S HN 0.482 nan 8.310 nan 0.000 0.447 230 F N 2.044 121.992 119.950 -0.002 0.000 2.095 230 F HA -0.191 4.336 4.527 0.000 0.000 0.298 230 F C 2.227 178.046 175.800 0.033 0.000 1.104 230 F CA 1.842 59.843 58.000 0.001 0.000 1.232 230 F CB -0.744 38.252 39.000 -0.006 0.000 0.987 230 F HN 0.351 nan 8.300 nan 0.000 0.475 231 H N -0.847 118.190 119.070 -0.053 0.000 2.387 231 H HA -0.174 4.382 4.556 0.000 0.000 0.299 231 H C 2.182 177.346 175.328 -0.273 0.000 1.090 231 H CA 1.585 57.492 56.048 -0.235 0.000 1.332 231 H CB -0.043 29.796 29.762 0.128 0.000 1.386 231 H HN 0.341 nan 8.280 nan 0.000 0.516 232 M N -0.090 119.531 119.600 0.035 0.000 2.191 232 M HA -0.101 4.379 4.480 0.000 0.000 0.262 232 M C 1.654 177.903 176.300 -0.085 0.000 1.083 232 M CA 1.034 56.337 55.300 0.006 0.000 1.154 232 M CB 0.042 32.673 32.600 0.052 0.000 1.344 232 M HN 0.115 nan 8.290 nan 0.000 0.431 233 D N 0.398 120.746 120.400 -0.088 0.000 2.075 233 D HA -0.127 4.513 4.640 0.000 0.000 0.196 233 D C 2.162 178.346 176.300 -0.192 0.000 0.985 233 D CA 2.275 56.215 54.000 -0.101 0.000 0.834 233 D CB -0.534 40.240 40.800 -0.043 0.000 0.987 233 D HN 0.362 nan 8.370 nan 0.000 0.452 234 T N -1.435 112.919 114.554 -0.333 0.000 3.057 234 T HA 0.073 4.423 4.350 0.000 0.000 0.254 234 T C 1.544 175.905 174.700 -0.564 0.000 1.094 234 T CA 0.140 61.989 62.100 -0.418 0.000 1.088 234 T CB 0.319 68.934 68.868 -0.421 0.000 0.934 234 T HN -0.121 nan 8.240 nan 0.000 0.497 235 R N 1.065 121.121 120.500 -0.741 0.000 2.237 235 R HA 0.263 4.603 4.340 0.000 0.000 0.195 235 R C 0.317 176.204 176.300 -0.688 0.000 0.956 235 R CA 0.191 55.759 56.100 -0.888 0.000 1.029 235 R CB -0.553 28.868 30.300 -1.464 0.000 0.972 235 R HN 0.385 nan 8.270 nan 0.000 0.493 236 N N 0.148 118.588 118.700 -0.435 0.000 2.815 236 N HA -0.160 4.580 4.740 0.000 0.000 0.248 236 N C -0.711 174.811 175.510 0.019 0.000 1.110 236 N CA 0.716 53.662 53.050 -0.172 0.000 0.699 236 N CB -1.786 36.634 38.487 -0.112 0.000 1.040 236 N HN 0.214 nan 8.380 nan 0.000 0.555 237 F N -0.833 119.061 119.950 -0.092 0.000 2.370 237 F HA 0.153 4.680 4.527 -0.000 0.000 0.319 237 F C 2.123 177.896 175.800 -0.045 0.000 1.129 237 F CA -1.028 56.921 58.000 -0.085 0.000 1.109 237 F CB 0.889 39.815 39.000 -0.124 0.000 1.262 237 F HN 0.120 nan 8.300 nan 0.000 0.534 238 c N 0.293 118.991 118.600 0.162 0.000 2.446 238 c HA -0.033 4.537 4.570 0.000 0.000 0.279 238 c C 0.575 174.714 174.090 0.081 0.000 1.366 238 c CA 1.007 57.386 56.329 0.083 0.000 1.763 238 c CB -1.266 41.266 42.510 0.037 0.000 1.929 238 c HN 0.845 nan 8.230 nan 0.000 0.509 239 D N -2.142 118.324 120.400 0.109 0.000 3.145 239 D HA 0.212 4.852 4.640 0.000 0.000 0.345 239 D C -1.186 175.225 176.300 0.185 0.000 1.391 239 D CA -0.517 53.549 54.000 0.109 0.000 0.930 239 D CB 0.516 41.345 40.800 0.049 0.000 1.451 239 D HN 0.136 nan 8.370 nan 0.000 0.555 240 I N 1.079 121.751 120.570 0.170 0.000 2.648 240 I HA 0.196 4.366 4.170 0.000 0.000 0.284 240 I C 1.690 177.872 176.117 0.107 0.000 1.153 240 I CA 0.559 61.989 61.300 0.216 0.000 1.426 240 I CB 1.186 39.257 38.000 0.119 0.000 1.381 240 I HN 0.538 nan 8.210 nan 0.000 0.571 241 G N 6.679 115.575 108.800 0.161 0.000 2.443 241 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 241 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 241 G C 0.185 174.845 174.900 -0.401 0.000 1.131 241 G CA 0.326 45.191 45.100 -0.391 0.000 0.775 241 G HN 0.640 nan 8.290 nan 0.000 0.547 242 Y N -0.957 119.399 120.300 0.094 0.000 2.335 242 Y HA 0.410 4.960 4.550 0.000 0.000 0.323 242 Y C 1.590 177.377 175.900 -0.189 0.000 1.224 242 Y CA -1.023 57.077 58.100 -0.001 0.000 1.241 242 Y CB 0.886 39.367 38.460 0.036 0.000 1.235 242 Y HN -0.008 nan 8.280 nan 0.000 0.492 243 H N 1.248 120.352 119.070 0.056 0.000 2.363 243 H HA 0.065 4.621 4.556 0.000 0.000 0.301 243 H C -0.565 174.295 175.328 -0.781 0.000 1.074 243 H CA 1.329 57.189 56.048 -0.314 0.000 1.354 243 H CB 0.209 29.873 29.762 -0.163 0.000 1.397 243 H HN 0.452 nan 8.280 nan 0.000 0.516 244 F N -0.806 119.163 119.950 0.032 0.000 2.645 244 F HA 0.428 4.955 4.527 0.000 0.000 0.310 244 F C -0.818 174.931 175.800 -0.086 0.000 1.102 244 F CA -0.897 57.053 58.000 -0.083 0.000 0.952 244 F CB 1.775 40.645 39.000 -0.217 0.000 1.326 244 F HN -0.288 nan 8.300 nan 0.000 0.456 245 L N 1.423 122.705 121.223 0.097 0.000 2.350 245 L HA 0.875 5.215 4.340 0.000 0.000 0.260 245 L C -1.252 175.592 176.870 -0.043 0.000 1.015 245 L CA -0.937 53.877 54.840 -0.044 0.000 0.821 245 L CB 2.396 44.399 42.059 -0.094 0.000 1.370 245 L HN 0.298 nan 8.230 nan 0.000 0.416 246 V N 0.797 120.602 119.914 -0.182 0.000 2.447 246 V HA 0.647 4.767 4.120 0.000 0.000 0.292 246 V C 0.258 176.317 176.094 -0.058 0.000 1.021 246 V CA -0.604 61.574 62.300 -0.203 0.000 0.850 246 V CB 1.447 32.869 31.823 -0.668 0.000 1.005 246 V HN 0.822 nan 8.190 nan 0.000 0.426 247 G N 2.200 111.058 108.800 0.096 0.000 2.504 247 G HA2 0.395 4.355 3.960 0.000 0.000 0.288 247 G HA3 0.395 4.355 3.960 0.000 0.000 0.288 247 G C 0.349 175.323 174.900 0.122 0.000 1.182 247 G CA -0.332 44.829 45.100 0.102 0.000 0.894 247 G HN 0.557 nan 8.290 nan 0.000 0.521 248 Q N 0.178 120.059 119.800 0.136 0.000 2.557 248 Q HA -0.066 4.275 4.340 0.000 0.000 0.217 248 Q C 1.202 177.262 176.000 0.099 0.000 0.978 248 Q CA 0.767 56.650 55.803 0.134 0.000 0.950 248 Q CB 0.246 29.073 28.738 0.148 0.000 0.991 248 Q HN 0.804 nan 8.270 nan 0.000 0.533 249 D N -1.504 118.957 120.400 0.102 0.000 2.350 249 D HA 0.046 4.686 4.640 0.000 0.000 0.213 249 D C 1.173 177.516 176.300 0.072 0.000 1.031 249 D CA 0.726 54.780 54.000 0.089 0.000 0.861 249 D CB 0.003 40.874 40.800 0.118 0.000 0.926 249 D HN 0.193 nan 8.370 nan 0.000 0.520 250 G N -0.335 108.509 108.800 0.072 0.000 2.159 250 G HA2 -0.143 3.817 3.960 0.000 0.000 0.256 250 G HA3 -0.143 3.817 3.960 0.000 0.000 0.256 250 G C 0.559 175.463 174.900 0.007 0.000 0.977 250 G CA 0.029 45.150 45.100 0.035 0.000 0.652 250 G HN 0.785 nan 8.290 nan 0.000 0.531 251 G N -0.805 108.022 108.800 0.045 0.000 2.377 251 G HA2 0.617 4.577 3.960 0.000 0.000 0.299 251 G HA3 0.617 4.577 3.960 0.000 0.000 0.299 251 G C -0.237 174.607 174.900 -0.094 0.000 1.150 251 G CA -0.152 44.913 45.100 -0.059 0.000 0.847 251 G HN 0.858 nan 8.290 nan 0.000 0.501 252 V N 3.103 122.880 119.914 -0.229 0.000 2.333 252 V HA 0.230 4.350 4.120 0.000 0.000 0.274 252 V C -0.852 175.095 176.094 -0.244 0.000 1.028 252 V CA -0.630 61.571 62.300 -0.166 0.000 0.851 252 V CB 0.046 31.761 31.823 -0.181 0.000 1.000 252 V HN 0.568 nan 8.190 nan 0.000 0.456 253 Y N 2.455 122.746 120.300 -0.017 0.000 2.320 253 Y HA 0.362 4.912 4.550 0.000 0.000 0.334 253 Y C 0.680 176.630 175.900 0.085 0.000 1.055 253 Y CA -0.840 57.260 58.100 -0.001 0.000 1.143 253 Y CB 0.839 39.167 38.460 -0.221 0.000 1.193 253 Y HN 0.640 nan 8.280 nan 0.000 0.477 254 E N 1.622 122.004 120.200 0.304 0.000 2.384 254 E HA 0.273 4.623 4.350 0.000 0.000 0.266 254 E C 0.420 177.093 176.600 0.122 0.000 1.012 254 E CA 0.257 56.756 56.400 0.166 0.000 0.901 254 E CB 0.713 30.537 29.700 0.207 0.000 0.967 254 E HN 0.938 nan 8.360 nan 0.000 0.435 255 G N 2.544 111.221 108.800 -0.204 0.000 2.548 255 G HA2 -0.029 3.931 3.960 0.000 0.000 0.221 255 G HA3 -0.029 3.931 3.960 0.000 0.000 0.221 255 G C 0.919 175.818 174.900 -0.000 0.000 1.796 255 G CA 0.462 45.532 45.100 -0.049 0.000 0.889 255 G HN 0.589 nan 8.290 nan 0.000 0.599 256 V N -1.603 118.195 119.914 -0.193 0.000 3.660 256 V HA 0.574 4.694 4.120 0.000 0.000 0.276 256 V C 1.189 177.168 176.094 -0.193 0.000 1.317 256 V CA 0.452 62.669 62.300 -0.139 0.000 1.097 256 V CB -0.778 30.940 31.823 -0.175 0.000 0.863 256 V HN 1.641 nan 8.190 nan 0.000 0.438 257 G N -0.175 108.338 108.800 -0.479 0.000 2.760 257 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 257 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 257 G C -0.226 174.437 174.900 -0.394 0.000 1.359 257 G CA 0.070 44.816 45.100 -0.589 0.000 0.861 257 G HN 0.404 nan 8.290 nan 0.000 0.541 258 W N -0.902 120.253 121.300 -0.240 0.000 2.378 258 W HA 0.081 4.741 4.660 0.000 0.000 0.313 258 W C 2.476 178.864 176.519 -0.218 0.000 1.197 258 W CA 1.546 58.695 57.345 -0.326 0.000 1.304 258 W CB -0.473 28.446 29.460 -0.902 0.000 1.148 258 W HN 0.652 nan 8.180 nan 0.000 0.494 259 H N -0.342 118.931 119.070 0.338 0.000 2.567 259 H HA 0.067 4.623 4.556 0.000 0.000 0.276 259 H C 0.352 175.790 175.328 0.184 0.000 1.016 259 H CA 0.688 56.885 56.048 0.249 0.000 1.186 259 H CB -0.388 29.500 29.762 0.210 0.000 1.351 259 H HN 0.008 nan 8.280 nan 0.000 0.605 260 I N 0.881 121.588 120.570 0.230 0.000 2.693 260 I HA 0.162 4.332 4.170 0.000 0.000 0.303 260 I C 0.735 176.946 176.117 0.156 0.000 1.025 260 I CA -1.275 60.116 61.300 0.151 0.000 1.086 260 I CB 2.018 40.058 38.000 0.068 0.000 1.268 260 I HN 0.011 nan 8.210 nan 0.000 0.440 261 Q N 1.269 121.124 119.800 0.092 0.000 2.492 261 Q HA 0.495 4.835 4.340 0.000 0.000 0.238 261 Q C 0.041 175.974 176.000 -0.113 0.000 1.045 261 Q CA 0.232 56.075 55.803 0.067 0.000 0.934 261 Q CB 1.067 29.808 28.738 0.005 0.000 1.276 261 Q HN 0.896 nan 8.270 nan 0.000 0.521 262 G N -0.536 108.158 108.800 -0.176 0.000 2.685 262 G HA2 0.505 4.465 3.960 0.000 0.000 0.298 262 G HA3 0.505 4.465 3.960 0.000 0.000 0.298 262 G C -1.171 173.469 174.900 -0.433 0.000 1.277 262 G CA -0.693 44.177 45.100 -0.384 0.000 0.986 262 G HN 0.507 nan 8.290 nan 0.000 0.487 263 S N -0.552 114.817 115.700 -0.550 0.000 2.272 263 S HA 0.208 4.678 4.470 0.000 0.000 0.207 263 S C 0.287 174.512 174.600 -0.625 0.000 1.336 263 S CA -0.470 57.227 58.200 -0.838 0.000 1.259 263 S CB -0.021 62.154 63.200 -1.708 0.000 1.130 263 S HN 0.817 nan 8.310 nan 0.000 0.444 264 H N -1.183 117.779 119.070 -0.180 0.000 2.695 264 H HA 0.420 4.976 4.556 0.000 0.000 0.267 264 H C 0.190 175.695 175.328 0.295 0.000 0.973 264 H CA 0.017 56.115 56.048 0.083 0.000 1.223 264 H CB 0.278 30.160 29.762 0.199 0.000 1.442 264 H HN 0.155 nan 8.280 nan 0.000 0.478 265 T N 0.153 114.815 114.554 0.180 0.000 2.933 265 T HA 0.176 4.526 4.350 0.000 0.000 0.305 265 T C -1.680 173.157 174.700 0.228 0.000 1.092 265 T CA -0.795 61.529 62.100 0.373 0.000 1.008 265 T CB 1.726 70.903 68.868 0.515 0.000 1.102 265 T HN 0.217 nan 8.240 nan 0.000 0.469 266 Y N 2.084 122.486 120.300 0.169 0.000 2.526 266 Y HA 0.368 4.918 4.550 0.000 0.000 0.330 266 Y C 1.384 177.380 175.900 0.161 0.000 1.156 266 Y CA 1.099 59.270 58.100 0.119 0.000 1.419 266 Y CB 0.017 38.533 38.460 0.095 0.000 1.250 266 Y HN 1.047 nan 8.280 nan 0.000 0.540 267 G N 4.470 112.786 108.800 -0.807 0.000 2.180 267 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 267 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 267 G C 0.246 174.820 174.900 -0.543 0.000 0.989 267 G CA 0.806 45.479 45.100 -0.712 0.000 0.692 267 G HN 0.673 nan 8.290 nan 0.000 0.526 268 F N -0.519 119.314 119.950 -0.195 0.000 2.856 268 F HA 0.288 4.815 4.527 0.000 0.000 0.338 268 F C 1.659 177.428 175.800 -0.053 0.000 1.100 268 F CA -0.153 57.799 58.000 -0.080 0.000 1.150 268 F CB 0.218 39.209 39.000 -0.014 0.000 1.101 268 F HN 0.051 nan 8.300 nan 0.000 0.548 269 N N 0.767 119.431 118.700 -0.061 0.000 2.520 269 N HA -0.114 4.627 4.740 0.000 0.000 0.185 269 N C 0.938 176.459 175.510 0.018 0.000 1.068 269 N CA 1.502 54.442 53.050 -0.184 0.000 0.911 269 N CB -0.146 38.171 38.487 -0.282 0.000 0.961 269 N HN 0.477 nan 8.380 nan 0.000 0.446 270 D N -1.065 119.352 120.400 0.029 0.000 2.469 270 D HA 0.052 4.692 4.640 0.000 0.000 0.213 270 D C 0.968 177.333 176.300 0.110 0.000 1.135 270 D CA -0.214 53.826 54.000 0.067 0.000 0.834 270 D CB 0.088 40.891 40.800 0.005 0.000 1.009 270 D HN 0.047 nan 8.370 nan 0.000 0.507 271 I N 0.343 121.006 120.570 0.156 0.000 4.541 271 I HA 0.404 4.574 4.170 0.000 0.000 0.337 271 I C -0.690 175.669 176.117 0.403 0.000 1.338 271 I CA -0.308 61.131 61.300 0.231 0.000 1.244 271 I CB 1.121 39.221 38.000 0.167 0.000 1.417 271 I HN 0.078 nan 8.210 nan 0.000 0.501 272 A N 0.828 123.899 122.820 0.418 0.000 2.393 272 A HA 0.748 5.068 4.320 0.000 0.000 0.306 272 A C -1.198 176.551 177.584 0.275 0.000 1.050 272 A CA -0.444 51.862 52.037 0.447 0.000 0.724 272 A CB 1.078 20.403 19.000 0.541 0.000 1.248 272 A HN 0.091 nan 8.150 nan 0.000 0.424 273 L N 2.457 123.729 121.223 0.082 0.000 2.278 273 L HA 0.481 4.822 4.340 0.000 0.000 0.287 273 L C 0.913 177.753 176.870 -0.050 0.000 1.072 273 L CA -0.309 54.419 54.840 -0.187 0.000 0.819 273 L CB 1.266 43.276 42.059 -0.082 0.000 1.176 273 L HN 0.845 nan 8.230 nan 0.000 0.435 274 G N 5.303 114.114 108.800 0.018 0.000 2.319 274 G HA2 0.597 4.557 3.960 0.000 0.000 0.308 274 G HA3 0.597 4.557 3.960 0.000 0.000 0.308 274 G C -0.445 174.460 174.900 0.008 0.000 1.117 274 G CA -0.409 44.503 45.100 -0.314 0.000 0.903 274 G HN 0.506 nan 8.290 nan 0.000 0.436 275 I N 2.284 122.839 120.570 -0.025 0.000 2.355 275 I HA 0.431 4.601 4.170 0.000 0.000 0.288 275 I C 0.431 176.516 176.117 -0.052 0.000 0.999 275 I CA -0.702 60.604 61.300 0.009 0.000 1.163 275 I CB 1.918 39.940 38.000 0.037 0.000 1.316 275 I HN 0.498 nan 8.210 nan 0.000 0.454 276 A N 6.871 129.579 122.820 -0.187 0.000 2.260 276 A HA 0.668 4.988 4.320 0.000 0.000 0.314 276 A C -0.853 176.664 177.584 -0.111 0.000 1.257 276 A CA -0.300 51.569 52.037 -0.281 0.000 0.871 276 A CB 0.168 18.589 19.000 -0.964 0.000 1.166 276 A HN 0.521 nan 8.150 nan 0.000 0.522 277 F N 2.641 122.595 119.950 0.007 0.000 2.421 277 F HA 0.302 4.829 4.527 -0.000 0.000 0.358 277 F C 0.678 176.640 175.800 0.269 0.000 1.115 277 F CA -0.323 57.765 58.000 0.147 0.000 1.160 277 F CB 0.886 39.960 39.000 0.123 0.000 1.123 277 F HN 0.402 nan 8.300 nan 0.000 0.508 278 I N 4.479 125.194 120.570 0.243 0.000 2.578 278 I HA 0.340 4.510 4.170 0.000 0.000 0.286 278 I C 0.857 177.068 176.117 0.157 0.000 1.126 278 I CA 0.616 61.980 61.300 0.107 0.000 1.380 278 I CB -0.685 37.294 38.000 -0.037 0.000 1.408 278 I HN 0.810 nan 8.210 nan 0.000 0.532 279 G N 5.627 114.374 108.800 -0.087 0.000 2.302 279 G HA2 -0.029 3.931 3.960 0.000 0.000 0.276 279 G HA3 -0.029 3.931 3.960 0.000 0.000 0.276 279 G C -2.024 172.478 174.900 -0.662 0.000 1.316 279 G CA -0.775 44.101 45.100 -0.373 0.000 0.988 279 G HN 0.421 nan 8.290 nan 0.000 0.479 280 Y N 0.329 120.025 120.300 -1.006 0.000 2.329 280 Y HA 0.698 5.248 4.550 -0.000 0.000 0.328 280 Y C -0.920 174.592 175.900 -0.646 0.000 0.992 280 Y CA -1.333 56.383 58.100 -0.640 0.000 1.151 280 Y CB 1.171 39.432 38.460 -0.331 0.000 1.150 280 Y HN 0.432 nan 8.280 nan 0.000 0.450 281 F N 6.050 126.029 119.950 0.048 0.000 2.627 281 F HA 0.222 4.749 4.527 0.000 0.000 0.329 281 F C 0.857 176.471 175.800 -0.310 0.000 1.378 281 F CA -0.592 57.336 58.000 -0.120 0.000 1.134 281 F CB 0.199 39.134 39.000 -0.108 0.000 1.229 281 F HN 0.419 nan 8.300 nan 0.000 0.537 282 V N -3.156 116.557 119.914 -0.336 0.000 2.725 282 V HA 0.087 4.207 4.120 0.000 0.000 0.247 282 V C 1.426 177.485 176.094 -0.058 0.000 1.058 282 V CA 1.368 63.525 62.300 -0.238 0.000 1.080 282 V CB 0.009 31.673 31.823 -0.264 0.000 0.713 282 V HN 0.412 nan 8.190 nan 0.000 0.465 283 E N 0.242 120.458 120.200 0.026 0.000 2.192 283 E HA 0.226 4.576 4.350 0.000 0.000 0.196 283 E C 0.407 177.044 176.600 0.061 0.000 0.922 283 E CA -0.053 56.380 56.400 0.055 0.000 0.924 283 E CB 0.310 30.066 29.700 0.092 0.000 0.911 283 E HN 0.320 nan 8.360 nan 0.000 0.478 284 K N 1.755 122.221 120.400 0.109 0.000 2.138 284 K HA 0.273 4.593 4.320 0.000 0.000 0.263 284 K C -2.571 174.139 176.600 0.183 0.000 0.965 284 K CA -2.604 53.755 56.287 0.120 0.000 0.868 284 K CB 1.297 33.877 32.500 0.134 0.000 1.083 284 K HN -0.103 nan 8.250 nan 0.000 0.443 285 P HA 0.436 nan 4.420 nan 0.000 0.285 285 P C -2.645 174.599 177.300 -0.094 0.000 1.285 285 P CA -1.994 61.076 63.100 -0.050 0.000 0.854 285 P CB 0.653 32.269 31.700 -0.139 0.000 1.180 286 P HA 0.068 nan 4.420 nan 0.000 0.270 286 P C -0.060 177.199 177.300 -0.069 0.000 1.223 286 P CA 0.164 63.071 63.100 -0.322 0.000 0.785 286 P CB 0.028 31.424 31.700 -0.506 0.000 0.923 287 N N 0.264 118.985 118.700 0.035 0.000 2.317 287 N HA 0.172 4.912 4.740 0.000 0.000 0.245 287 N C 0.955 176.492 175.510 0.046 0.000 1.294 287 N CA -0.066 53.010 53.050 0.044 0.000 0.924 287 N CB -0.367 38.157 38.487 0.062 0.000 1.186 287 N HN 0.301 nan 8.380 nan 0.000 0.495 288 A N -0.598 122.246 122.820 0.041 0.000 2.019 288 A HA 0.003 4.323 4.320 0.000 0.000 0.219 288 A C 2.121 179.734 177.584 0.048 0.000 1.164 288 A CA 1.675 53.738 52.037 0.044 0.000 0.644 288 A CB -1.420 17.597 19.000 0.029 0.000 0.805 288 A HN 0.841 nan 8.150 nan 0.000 0.449 289 A N -0.033 122.815 122.820 0.046 0.000 1.854 289 A HA 0.245 4.565 4.320 0.000 0.000 0.214 289 A C 2.526 180.140 177.584 0.050 0.000 1.192 289 A CA 1.789 53.848 52.037 0.036 0.000 0.611 289 A CB -1.131 17.890 19.000 0.034 0.000 0.832 289 A HN 1.029 nan 8.150 nan 0.000 0.442 290 A N -0.119 122.752 122.820 0.084 0.000 1.892 290 A HA -0.132 4.188 4.320 0.000 0.000 0.218 290 A C 2.210 179.918 177.584 0.207 0.000 1.188 290 A CA 1.719 53.826 52.037 0.117 0.000 0.631 290 A CB -0.709 18.403 19.000 0.187 0.000 0.822 290 A HN 0.481 nan 8.150 nan 0.000 0.447 291 L N -1.037 120.339 121.223 0.255 0.000 2.027 291 L HA -0.203 4.137 4.340 0.000 0.000 0.206 291 L C 2.660 179.613 176.870 0.137 0.000 1.074 291 L CA 1.725 56.768 54.840 0.338 0.000 0.745 291 L CB -0.688 41.536 42.059 0.275 0.000 0.898 291 L HN 0.467 nan 8.230 nan 0.000 0.433 292 E N 0.151 120.374 120.200 0.038 0.000 2.097 292 E HA -0.278 4.072 4.350 0.000 0.000 0.196 292 E C 2.265 178.812 176.600 -0.087 0.000 1.000 292 E CA 1.294 57.661 56.400 -0.055 0.000 0.804 292 E CB -0.208 29.468 29.700 -0.040 0.000 0.740 292 E HN 0.518 nan 8.360 nan 0.000 0.454 293 A N 1.462 124.249 122.820 -0.055 0.000 1.883 293 A HA -0.173 4.147 4.320 0.000 0.000 0.217 293 A C 2.402 179.905 177.584 -0.134 0.000 1.186 293 A CA 1.859 53.839 52.037 -0.096 0.000 0.624 293 A CB -0.732 18.212 19.000 -0.093 0.000 0.822 293 A HN 0.315 nan 8.150 nan 0.000 0.444 294 A N -0.542 122.223 122.820 -0.092 0.000 1.865 294 A HA -0.245 4.075 4.320 0.000 0.000 0.217 294 A C 2.135 179.623 177.584 -0.160 0.000 1.191 294 A CA 1.730 53.724 52.037 -0.072 0.000 0.623 294 A CB -0.712 18.442 19.000 0.258 0.000 0.826 294 A HN 0.665 nan 8.150 nan 0.000 0.444 295 Q N -1.008 118.589 119.800 -0.340 0.000 2.124 295 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 295 Q C 1.742 177.579 176.000 -0.272 0.000 0.977 295 Q CA 1.454 56.969 55.803 -0.481 0.000 0.850 295 Q CB -0.285 28.025 28.738 -0.714 0.000 0.901 295 Q HN 0.694 nan 8.270 nan 0.000 0.429 296 D N 0.697 120.972 120.400 -0.208 0.000 2.144 296 D HA -0.138 4.502 4.640 0.000 0.000 0.200 296 D C 1.732 177.956 176.300 -0.127 0.000 0.978 296 D CA 0.517 54.428 54.000 -0.147 0.000 0.833 296 D CB 0.030 40.758 40.800 -0.120 0.000 0.961 296 D HN 0.123 nan 8.370 nan 0.000 0.470 297 L N 0.280 121.409 121.223 -0.156 0.000 2.056 297 L HA 0.023 4.363 4.340 0.000 0.000 0.207 297 L C 2.127 178.931 176.870 -0.109 0.000 1.078 297 L CA 1.363 56.100 54.840 -0.173 0.000 0.749 297 L CB -0.517 41.349 42.059 -0.322 0.000 0.901 297 L HN 0.086 nan 8.230 nan 0.000 0.433 298 I N -0.649 119.843 120.570 -0.130 0.000 2.226 298 I HA -0.318 3.852 4.170 0.000 0.000 0.245 298 I C 2.610 178.660 176.117 -0.111 0.000 1.100 298 I CA 1.605 62.835 61.300 -0.117 0.000 1.374 298 I CB -0.350 37.586 38.000 -0.106 0.000 1.057 298 I HN 0.485 nan 8.210 nan 0.000 0.413 299 Q N 0.782 120.519 119.800 -0.105 0.000 2.002 299 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 299 Q C 2.679 178.648 176.000 -0.051 0.000 0.988 299 Q CA 2.836 58.591 55.803 -0.081 0.000 0.843 299 Q CB -0.252 28.431 28.738 -0.092 0.000 0.908 299 Q HN 0.763 nan 8.270 nan 0.000 0.420 300 c N -0.231 118.351 118.600 -0.030 0.000 2.419 300 c HA 0.094 4.664 4.570 0.000 0.000 0.281 300 c C 2.635 176.728 174.090 0.006 0.000 1.336 300 c CA 0.460 56.785 56.329 -0.007 0.000 1.770 300 c CB -1.518 41.005 42.510 0.021 0.000 1.929 300 c HN 0.570 nan 8.230 nan 0.000 0.509 301 A N 1.435 124.293 122.820 0.064 0.000 1.883 301 A HA -0.020 4.300 4.320 0.000 0.000 0.217 301 A C 2.428 180.005 177.584 -0.011 0.000 1.186 301 A CA 2.573 54.674 52.037 0.106 0.000 0.624 301 A CB -0.887 18.249 19.000 0.226 0.000 0.822 301 A HN 0.607 nan 8.150 nan 0.000 0.444 302 V N -0.542 119.335 119.914 -0.062 0.000 2.453 302 V HA -0.168 3.953 4.120 0.000 0.000 0.247 302 V C 2.485 178.552 176.094 -0.045 0.000 1.048 302 V CA 1.673 63.947 62.300 -0.042 0.000 1.049 302 V CB -0.890 30.944 31.823 0.018 0.000 0.672 302 V HN 0.336 nan 8.190 nan 0.000 0.457 303 V N -0.087 119.795 119.914 -0.054 0.000 2.358 303 V HA -0.168 3.952 4.120 0.000 0.000 0.246 303 V C 2.537 178.562 176.094 -0.116 0.000 1.047 303 V CA 1.737 63.998 62.300 -0.065 0.000 1.035 303 V CB -0.598 31.194 31.823 -0.052 0.000 0.658 303 V HN 0.521 nan 8.190 nan 0.000 0.452 304 E N -0.075 120.029 120.200 -0.161 0.000 2.347 304 E HA 0.022 4.372 4.350 0.000 0.000 0.196 304 E C 1.845 178.154 176.600 -0.483 0.000 1.008 304 E CA 0.948 57.168 56.400 -0.300 0.000 0.852 304 E CB 0.032 29.543 29.700 -0.315 0.000 0.783 304 E HN 0.710 nan 8.360 nan 0.000 0.505 305 G N 0.461 109.043 108.800 -0.364 0.000 2.144 305 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 305 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 305 G C 0.614 175.291 174.900 -0.372 0.000 0.988 305 G CA 0.225 45.124 45.100 -0.335 0.000 0.659 305 G HN 0.331 nan 8.290 nan 0.000 0.522 306 Y N -0.286 119.891 120.300 -0.206 0.000 2.519 306 Y HA 0.504 5.054 4.550 0.000 0.000 0.287 306 Y C 1.590 177.472 175.900 -0.029 0.000 1.128 306 Y CA 0.425 58.434 58.100 -0.151 0.000 1.282 306 Y CB 0.472 38.742 38.460 -0.316 0.000 1.027 306 Y HN 0.251 nan 8.280 nan 0.000 0.551 307 L N 0.714 121.975 121.223 0.062 0.000 2.385 307 L HA 0.306 4.646 4.340 0.000 0.000 0.273 307 L C 0.023 176.940 176.870 0.079 0.000 0.990 307 L CA -1.053 53.813 54.840 0.044 0.000 0.821 307 L CB 1.898 43.876 42.059 -0.135 0.000 1.279 307 L HN 0.022 nan 8.230 nan 0.000 0.412 308 T N -0.168 114.458 114.554 0.121 0.000 2.946 308 T HA 0.068 4.418 4.350 0.000 0.000 0.311 308 T C -1.450 173.375 174.700 0.208 0.000 1.063 308 T CA -1.109 61.059 62.100 0.113 0.000 1.139 308 T CB 0.560 69.472 68.868 0.072 0.000 0.994 308 T HN 0.490 nan 8.240 nan 0.000 0.547 309 P HA -0.146 nan 4.420 nan 0.000 0.220 309 P C 0.603 178.049 177.300 0.244 0.000 1.144 309 P CA 1.226 64.434 63.100 0.180 0.000 0.800 309 P CB -0.031 31.721 31.700 0.087 0.000 0.772 310 N N -1.156 117.621 118.700 0.127 0.000 2.401 310 N HA -0.025 4.715 4.740 0.000 0.000 0.264 310 N C 0.285 175.703 175.510 -0.153 0.000 1.238 310 N CA -1.183 51.825 53.050 -0.069 0.000 0.889 310 N CB -1.224 37.185 38.487 -0.130 0.000 1.196 310 N HN 0.180 nan 8.380 nan 0.000 0.511 311 Y N 0.134 120.474 120.300 0.066 0.000 2.554 311 Y HA 0.339 4.889 4.550 -0.000 0.000 0.353 311 Y C -0.317 175.595 175.900 0.019 0.000 1.269 311 Y CA -0.756 57.343 58.100 -0.002 0.000 1.494 311 Y CB 0.425 38.933 38.460 0.080 0.000 1.365 311 Y HN -0.015 nan 8.280 nan 0.000 0.664 312 L N 3.451 124.679 121.223 0.008 0.000 2.356 312 L HA 0.394 4.734 4.340 0.000 0.000 0.277 312 L C -0.858 176.175 176.870 0.271 0.000 0.996 312 L CA -1.031 53.807 54.840 -0.002 0.000 0.822 312 L CB 1.709 43.763 42.059 -0.008 0.000 1.256 312 L HN 0.779 nan 8.230 nan 0.000 0.413 313 L N 5.874 127.227 121.223 0.217 0.000 2.357 313 L HA 0.724 5.064 4.340 0.000 0.000 0.273 313 L C -0.301 176.588 176.870 0.032 0.000 1.080 313 L CA 0.140 55.156 54.840 0.293 0.000 0.803 313 L CB 1.105 43.429 42.059 0.441 0.000 1.174 313 L HN 0.696 nan 8.230 nan 0.000 0.443 314 M N 2.253 121.901 119.600 0.079 0.000 2.790 314 M HA 0.575 5.055 4.480 0.000 0.000 0.272 314 M C -0.508 175.863 176.300 0.118 0.000 1.168 314 M CA -0.656 54.615 55.300 -0.048 0.000 0.829 314 M CB 0.922 33.435 32.600 -0.144 0.000 1.675 314 M HN 0.614 nan 8.290 nan 0.000 0.505 315 G N -0.652 108.276 108.800 0.214 0.000 2.537 315 G HA2 0.365 4.325 3.960 0.000 0.000 0.273 315 G HA3 0.365 4.325 3.960 0.000 0.000 0.273 315 G C 0.031 175.072 174.900 0.235 0.000 1.189 315 G CA -0.286 44.975 45.100 0.268 0.000 0.881 315 G HN 1.035 nan 8.290 nan 0.000 0.535 316 H N -0.048 119.088 119.070 0.110 0.000 2.319 316 H HA -0.187 4.369 4.556 0.000 0.000 0.299 316 H C 2.618 177.986 175.328 0.066 0.000 1.092 316 H CA 1.594 57.694 56.048 0.085 0.000 1.302 316 H CB 0.294 30.128 29.762 0.120 0.000 1.373 316 H HN 0.537 nan 8.280 nan 0.000 0.497 317 S N -0.251 115.539 115.700 0.150 0.000 2.603 317 S HA -0.074 4.396 4.470 0.000 0.000 0.229 317 S C 0.975 175.594 174.600 0.032 0.000 0.972 317 S CA 1.023 59.235 58.200 0.020 0.000 0.935 317 S CB 0.105 63.270 63.200 -0.059 0.000 0.769 317 S HN 0.365 nan 8.310 nan 0.000 0.536 318 D N 0.626 121.082 120.400 0.092 0.000 2.346 318 D HA 0.173 4.813 4.640 0.000 0.000 0.206 318 D C 1.632 177.938 176.300 0.009 0.000 1.001 318 D CA 0.354 54.397 54.000 0.071 0.000 0.871 318 D CB 0.497 41.361 40.800 0.106 0.000 0.943 318 D HN 0.393 nan 8.370 nan 0.000 0.518 319 V N -0.257 119.651 119.914 -0.010 0.000 2.743 319 V HA 0.124 4.244 4.120 0.000 0.000 0.237 319 V C 1.008 177.127 176.094 0.042 0.000 1.113 319 V CA 0.382 62.658 62.300 -0.041 0.000 1.141 319 V CB 0.437 32.127 31.823 -0.222 0.000 0.873 319 V HN 0.012 nan 8.190 nan 0.000 0.486 320 V N -1.350 118.588 119.914 0.039 0.000 3.166 320 V HA 0.621 4.741 4.120 0.000 0.000 0.317 320 V C -0.331 175.753 176.094 -0.017 0.000 1.136 320 V CA -1.010 61.311 62.300 0.035 0.000 1.035 320 V CB 1.647 33.500 31.823 0.050 0.000 1.110 320 V HN 0.307 nan 8.190 nan 0.000 0.450 321 N N 1.394 120.083 118.700 -0.018 0.000 2.663 321 N HA 0.466 5.206 4.740 0.000 0.000 0.250 321 N C -0.869 174.613 175.510 -0.045 0.000 1.129 321 N CA -0.052 52.981 53.050 -0.028 0.000 0.995 321 N CB -0.220 38.258 38.487 -0.014 0.000 1.324 321 N HN 0.906 nan 8.380 nan 0.000 0.512 322 I N 1.527 122.054 120.570 -0.072 0.000 2.802 322 I HA 0.288 4.458 4.170 0.000 0.000 0.298 322 I C -1.205 174.891 176.117 -0.036 0.000 1.176 322 I CA -1.081 60.177 61.300 -0.070 0.000 1.025 322 I CB 1.373 39.260 38.000 -0.189 0.000 1.243 322 I HN 0.109 nan 8.210 nan 0.000 0.424 323 L N 5.764 126.999 121.223 0.020 0.000 2.395 323 L HA 0.445 4.786 4.340 0.000 0.000 0.268 323 L C -0.481 176.450 176.870 0.101 0.000 1.223 323 L CA 0.822 55.683 54.840 0.035 0.000 1.093 323 L CB -0.784 41.322 42.059 0.078 0.000 1.349 323 L HN 0.681 nan 8.230 nan 0.000 0.427 324 S N 5.315 121.023 115.700 0.013 0.000 2.578 324 S HA 0.503 4.973 4.470 0.000 0.000 0.285 324 S C -2.543 172.066 174.600 0.014 0.000 1.126 324 S CA -0.494 57.725 58.200 0.031 0.000 0.878 324 S CB 2.124 65.562 63.200 0.397 0.000 1.091 324 S HN 0.391 nan 8.310 nan 0.000 0.450 325 P HA 0.329 nan 4.420 nan 0.000 0.257 325 P C 0.505 177.303 177.300 -0.837 0.000 1.325 325 P CA 0.597 63.460 63.100 -0.395 0.000 0.850 325 P CB -0.381 31.256 31.700 -0.106 0.000 1.324 326 G N 0.881 109.330 108.800 -0.585 0.000 2.784 326 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 326 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 326 G C 0.341 175.120 174.900 -0.203 0.000 1.156 326 G CA -0.630 44.207 45.100 -0.438 0.000 0.757 326 G HN -0.047 nan 8.290 nan 0.000 0.642 327 Q N 0.782 120.489 119.800 -0.154 0.000 1.998 327 Q HA -0.262 4.078 4.340 0.000 0.000 0.209 327 Q C 3.213 179.182 176.000 -0.052 0.000 1.002 327 Q CA 3.264 59.016 55.803 -0.085 0.000 0.858 327 Q CB -0.933 27.761 28.738 -0.074 0.000 0.932 327 Q HN 1.513 nan 8.270 nan 0.000 0.416 328 A N 1.168 123.947 122.820 -0.067 0.000 1.863 328 A HA -0.252 4.068 4.320 0.000 0.000 0.218 328 A C 2.242 179.729 177.584 -0.161 0.000 1.233 328 A CA 2.014 54.004 52.037 -0.078 0.000 0.655 328 A CB -1.240 17.742 19.000 -0.030 0.000 0.839 328 A HN 0.433 nan 8.150 nan 0.000 0.454 329 L N -2.296 118.802 121.223 -0.210 0.000 2.012 329 L HA -0.232 4.108 4.340 0.000 0.000 0.210 329 L C 2.548 179.184 176.870 -0.390 0.000 1.073 329 L CA 2.381 56.977 54.840 -0.406 0.000 0.748 329 L CB -0.433 41.348 42.059 -0.463 0.000 0.891 329 L HN 0.635 nan 8.230 nan 0.000 0.431 330 Y N 1.165 121.254 120.300 -0.353 0.000 2.128 330 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 330 Y C 2.484 178.164 175.900 -0.367 0.000 1.154 330 Y CA 2.242 60.152 58.100 -0.317 0.000 1.149 330 Y CB -0.263 38.077 38.460 -0.200 0.000 0.976 330 Y HN 0.338 nan 8.280 nan 0.000 0.505 331 N N 0.249 118.873 118.700 -0.127 0.000 2.205 331 N HA -0.191 4.549 4.740 0.000 0.000 0.186 331 N C 1.766 177.058 175.510 -0.363 0.000 1.015 331 N CA 1.601 54.536 53.050 -0.192 0.000 0.862 331 N CB -0.241 38.193 38.487 -0.087 0.000 0.986 331 N HN 0.401 nan 8.380 nan 0.000 0.429 332 I N 1.578 121.885 120.570 -0.438 0.000 2.235 332 I HA -0.138 4.032 4.170 0.000 0.000 0.241 332 I C 2.375 177.957 176.117 -0.892 0.000 1.085 332 I CA 0.666 61.668 61.300 -0.496 0.000 1.378 332 I CB -0.938 36.795 38.000 -0.444 0.000 1.076 332 I HN 0.077 nan 8.210 nan 0.000 0.415 333 I N 0.264 120.104 120.570 -1.215 0.000 2.361 333 I HA -0.216 3.954 4.170 0.000 0.000 0.251 333 I C 2.598 177.924 176.117 -1.319 0.000 1.133 333 I CA 1.709 62.036 61.300 -1.621 0.000 1.413 333 I CB -0.784 36.480 38.000 -1.226 0.000 1.073 333 I HN 0.146 nan 8.210 nan 0.000 0.424 334 S N 0.194 114.994 115.700 -1.500 0.000 2.465 334 S HA -0.158 4.312 4.470 0.000 0.000 0.241 334 S C 1.771 175.763 174.600 -1.013 0.000 1.000 334 S CA 1.707 58.627 58.200 -2.132 0.000 0.964 334 S CB -1.232 61.197 63.200 -1.286 0.000 0.763 334 S HN 0.594 nan 8.310 nan 0.000 0.512 335 T N 0.903 115.099 114.554 -0.597 0.000 2.942 335 T HA 0.077 4.427 4.350 0.000 0.000 0.265 335 T C 0.336 175.083 174.700 0.079 0.000 1.062 335 T CA 0.256 62.257 62.100 -0.165 0.000 1.139 335 T CB -0.219 68.605 68.868 -0.075 0.000 0.883 335 T HN 0.480 nan 8.240 nan 0.000 0.468 336 W N 3.022 124.212 121.300 -0.182 0.000 2.123 336 W HA 0.260 4.920 4.660 0.000 0.000 0.351 336 W C -2.062 174.456 176.519 -0.002 0.000 1.292 336 W CA -2.980 54.325 57.345 -0.066 0.000 1.263 336 W CB -0.869 28.570 29.460 -0.035 0.000 1.165 336 W HN 0.020 nan 8.180 nan 0.000 0.590 337 P HA -0.081 nan 4.420 nan 0.000 0.270 337 P C -0.011 177.416 177.300 0.212 0.000 1.223 337 P CA 0.643 63.836 63.100 0.155 0.000 0.785 337 P CB 0.408 32.130 31.700 0.037 0.000 0.923 338 H N -3.008 116.037 119.070 -0.040 0.000 3.141 338 H HA -0.228 4.328 4.556 0.000 0.000 0.260 338 H C 0.153 175.424 175.328 -0.095 0.000 1.132 338 H CA -0.174 55.767 56.048 -0.179 0.000 1.171 338 H CB -1.461 27.972 29.762 -0.550 0.000 1.274 338 H HN 0.358 nan 8.280 nan 0.000 0.329 339 F N 2.725 122.640 119.950 -0.058 0.000 2.538 339 F HA 0.122 4.649 4.527 0.000 0.000 0.371 339 F C 0.906 176.578 175.800 -0.213 0.000 1.087 339 F CA -0.191 57.719 58.000 -0.150 0.000 1.250 339 F CB 0.585 39.411 39.000 -0.290 0.000 1.110 339 F HN -0.174 nan 8.300 nan 0.000 0.570 340 K N 6.705 126.534 120.400 -0.952 0.000 2.054 340 K HA -0.002 4.319 4.320 0.000 0.000 0.242 340 K C 0.075 176.324 176.600 -0.585 0.000 1.157 340 K CA 0.124 56.046 56.287 -0.608 0.000 1.079 340 K CB -0.694 31.539 32.500 -0.445 0.000 1.331 340 K HN 0.693 nan 8.250 nan 0.000 0.317 341 H N 0.000 118.986 119.070 -0.140 0.000 2.539 341 H HA 0.000 4.556 4.556 0.000 0.000 0.296 341 H CA 0.000 56.105 56.048 0.094 0.000 1.023 341 H CB 0.000 29.854 29.762 0.153 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496