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 3htm_1_A DATA FIRST_RESID 177 DATA SEQUENCE NXVKVPECRL ADELGGLWEN SRFTDCCLCV AGQEFQAHKA ILAARSPVFS DATA SEQUENCE AXFEHEXEES KKNRVEINDV EPEVFKEXXC FIYTGKAPNL DKXADDLLAA DATA SEQUENCE ADKYALERLK VXCEDALCSN LSVENAAEIL ILADLHSADQ LKTQAVDFIN DATA SEQUENCE YHA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 177 N C 0.000 175.510 175.510 -0.001 0.000 1.280 177 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 177 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 180 K N 2.860 123.260 120.400 -0.001 0.000 2.263 180 K HA 0.612 4.958 4.320 0.044 0.000 0.282 180 K C -0.614 175.986 176.600 -0.001 0.000 1.089 180 K CA -0.390 55.896 56.287 -0.001 0.000 0.907 180 K CB 1.648 34.147 32.500 -0.000 0.000 1.148 180 K HN 0.471 nan 8.250 nan 0.000 0.470 181 V N 6.026 125.939 119.914 -0.001 0.000 2.432 181 V HA 0.167 4.314 4.120 0.044 0.000 0.275 181 V C -1.132 174.961 176.094 -0.001 0.000 1.043 181 V CA -1.533 60.766 62.300 -0.002 0.000 0.925 181 V CB 0.476 32.298 31.823 -0.002 0.000 0.985 181 V HN 0.765 nan 8.190 nan 0.000 0.466 182 P HA 0.154 nan 4.420 nan 0.000 0.272 182 P C -0.235 177.064 177.300 -0.002 0.000 1.230 182 P CA -0.469 62.630 63.100 -0.001 0.000 0.788 182 P CB 0.879 32.578 31.700 -0.001 0.000 0.949 183 E N 0.355 120.555 120.200 -0.001 0.000 2.398 183 E HA 0.052 4.429 4.350 0.044 0.000 0.263 183 E C -0.361 176.238 176.600 -0.002 0.000 1.046 183 E CA -0.716 55.683 56.400 -0.001 0.000 0.908 183 E CB 0.522 30.222 29.700 0.000 0.000 0.963 183 E HN 0.553 nan 8.360 nan 0.000 0.431 184 C N 4.532 123.829 119.300 -0.004 0.000 2.611 184 C HA 0.108 4.594 4.460 0.044 0.000 0.416 184 C C 1.081 176.068 174.990 -0.005 0.000 1.366 184 C CA -0.052 58.962 59.018 -0.006 0.000 1.761 184 C CB -0.865 26.870 27.740 -0.009 0.000 2.619 184 C HN 0.885 nan 8.230 nan 0.000 0.606 185 R N 4.142 124.639 120.500 -0.006 0.000 2.659 185 R HA 0.237 4.604 4.340 0.044 0.000 0.418 185 R C 0.848 177.146 176.300 -0.005 0.000 1.076 185 R CA -0.474 55.624 56.100 -0.003 0.000 1.093 185 R CB -0.287 30.013 30.300 -0.000 0.000 1.400 185 R HN 0.635 nan 8.270 nan 0.000 0.583 186 L N 1.097 122.313 121.223 -0.011 0.000 2.046 186 L HA 0.003 4.370 4.340 0.044 0.000 0.208 186 L C 2.286 179.149 176.870 -0.013 0.000 1.077 186 L CA 2.257 57.088 54.840 -0.015 0.000 0.747 186 L CB -0.369 41.674 42.059 -0.025 0.000 0.896 186 L HN 0.376 nan 8.230 nan 0.000 0.432 187 A N -0.767 122.043 122.820 -0.016 0.000 1.877 187 A HA -0.203 4.143 4.320 0.044 0.000 0.216 187 A C 2.003 179.593 177.584 0.009 0.000 1.186 187 A CA 1.811 53.839 52.037 -0.015 0.000 0.620 187 A CB -0.837 18.148 19.000 -0.026 0.000 0.822 187 A HN 0.552 nan 8.150 nan 0.000 0.443 188 D N -0.085 120.322 120.400 0.010 0.000 2.117 188 D HA -0.148 4.518 4.640 0.044 0.000 0.197 188 D C 1.848 178.166 176.300 0.030 0.000 0.987 188 D CA 1.515 55.527 54.000 0.021 0.000 0.829 188 D CB -0.412 40.397 40.800 0.015 0.000 0.961 188 D HN 0.651 nan 8.370 nan 0.000 0.460 189 E N 0.233 120.447 120.200 0.023 0.000 2.152 189 E HA -0.047 4.329 4.350 0.044 0.000 0.192 189 E C 2.366 178.994 176.600 0.047 0.000 0.983 189 E CA 0.242 56.659 56.400 0.028 0.000 0.818 189 E CB 0.026 29.735 29.700 0.014 0.000 0.758 189 E HN 0.285 nan 8.360 nan 0.000 0.467 190 L N 0.238 121.494 121.223 0.055 0.000 2.156 190 L HA -0.022 4.344 4.340 0.044 0.000 0.208 190 L C 2.506 179.485 176.870 0.182 0.000 1.095 190 L CA 0.861 55.767 54.840 0.109 0.000 0.770 190 L CB -0.391 41.714 42.059 0.076 0.000 0.914 190 L HN 0.190 nan 8.230 nan 0.000 0.439 191 G N -0.221 108.653 108.800 0.124 0.000 2.408 191 G HA2 -0.172 3.815 3.960 0.044 0.000 0.217 191 G HA3 -0.172 3.815 3.960 0.044 0.000 0.217 191 G C 1.603 176.573 174.900 0.116 0.000 1.150 191 G CA 0.676 45.857 45.100 0.134 0.000 0.776 191 G HN 0.460 nan 8.290 nan 0.000 0.542 192 G N 0.888 109.734 108.800 0.076 0.000 2.418 192 G HA2 -0.160 3.827 3.960 0.044 0.000 0.217 192 G HA3 -0.160 3.827 3.960 0.044 0.000 0.217 192 G C 1.729 176.660 174.900 0.051 0.000 1.158 192 G CA 1.034 46.162 45.100 0.047 0.000 0.771 192 G HN 0.386 nan 8.290 nan 0.000 0.545 193 L N 0.142 121.416 121.223 0.086 0.000 2.012 193 L HA -0.036 4.331 4.340 0.044 0.000 0.210 193 L C 2.403 179.349 176.870 0.128 0.000 1.073 193 L CA 1.955 56.857 54.840 0.103 0.000 0.748 193 L CB -0.699 41.414 42.059 0.090 0.000 0.891 193 L HN 0.560 nan 8.230 nan 0.000 0.431 194 W N 0.267 121.444 121.300 -0.204 0.000 2.381 194 W HA -0.142 4.553 4.660 0.059 0.000 0.301 194 W C 1.929 178.329 176.519 -0.199 0.000 1.205 194 W CA 1.205 58.270 57.345 -0.467 0.000 1.285 194 W CB 0.041 28.850 29.460 -1.086 0.000 1.133 194 W HN 0.202 nan 8.180 nan 0.000 0.521 195 E N 0.650 120.664 120.200 -0.309 0.000 2.106 195 E HA -0.174 4.203 4.350 0.044 0.000 0.192 195 E C 1.591 178.024 176.600 -0.278 0.000 0.984 195 E CA 1.065 57.240 56.400 -0.376 0.000 0.806 195 E CB -0.658 28.961 29.700 -0.136 0.000 0.750 195 E HN 0.422 nan 8.360 nan 0.000 0.458 196 N N 0.475 119.087 118.700 -0.148 0.000 2.422 196 N HA -0.028 4.739 4.740 0.044 0.000 0.181 196 N C -0.207 175.246 175.510 -0.095 0.000 1.080 196 N CA 0.224 53.215 53.050 -0.099 0.000 0.893 196 N CB 0.305 38.773 38.487 -0.031 0.000 0.973 196 N HN -0.151 nan 8.380 nan 0.000 0.456 197 S N 1.026 116.677 115.700 -0.082 0.000 3.484 197 S HA -0.193 4.303 4.470 0.044 0.000 0.384 197 S C -0.055 174.548 174.600 0.005 0.000 0.932 197 S CA 0.525 58.705 58.200 -0.034 0.000 1.293 197 S CB -1.046 62.053 63.200 -0.168 0.000 0.919 197 S HN 0.366 nan 8.310 nan 0.000 0.540 198 R N -0.241 120.344 120.500 0.143 0.000 2.532 198 R HA 0.546 4.912 4.340 0.044 0.000 0.295 198 R C 0.331 176.798 176.300 0.277 0.000 0.968 198 R CA -1.051 55.060 56.100 0.019 0.000 0.916 198 R CB 0.394 30.716 30.300 0.037 0.000 1.124 198 R HN 0.319 nan 8.270 nan 0.000 0.463 199 F N -0.662 119.355 119.950 0.112 0.000 3.090 199 F HA -0.275 4.277 4.527 0.043 0.000 0.282 199 F C 0.893 176.763 175.800 0.116 0.000 0.923 199 F CA 0.875 58.942 58.000 0.111 0.000 0.977 199 F CB -2.253 36.821 39.000 0.123 0.000 0.954 199 F HN 0.546 nan 8.300 nan 0.000 0.695 200 T N -2.184 112.384 114.554 0.025 0.000 2.899 200 T HA 0.455 4.832 4.350 0.044 0.000 0.295 200 T C 0.703 175.337 174.700 -0.110 0.000 1.033 200 T CA 0.020 61.950 62.100 -0.283 0.000 1.084 200 T CB 1.887 70.555 68.868 -0.334 0.000 0.979 200 T HN 0.303 nan 8.240 nan 0.000 0.532 201 D N -1.164 119.156 120.400 -0.133 0.000 2.556 201 D HA 0.197 4.864 4.640 0.044 0.000 0.237 201 D C 0.483 176.716 176.300 -0.112 0.000 1.296 201 D CA -0.426 53.523 54.000 -0.085 0.000 0.807 201 D CB -0.852 39.909 40.800 -0.064 0.000 1.084 201 D HN 0.864 nan 8.370 nan 0.000 0.510 202 C N -1.492 117.742 119.300 -0.111 0.000 3.288 202 C HA 0.833 5.320 4.460 0.044 0.000 0.318 202 C C -0.832 174.169 174.990 0.018 0.000 1.356 202 C CA -1.268 57.713 59.018 -0.062 0.000 1.359 202 C CB 1.324 28.977 27.740 -0.145 0.000 1.688 202 C HN 0.355 nan 8.230 nan 0.000 0.467 203 C N 2.651 121.996 119.300 0.076 0.000 2.396 203 C HA 0.780 5.267 4.460 0.044 0.000 0.321 203 C C -0.661 174.432 174.990 0.172 0.000 1.233 203 C CA -0.347 58.738 59.018 0.111 0.000 1.440 203 C CB -0.305 27.472 27.740 0.062 0.000 2.110 203 C HN 0.927 nan 8.230 nan 0.000 0.473 204 L N 5.942 127.307 121.223 0.238 0.000 2.287 204 L HA 0.467 4.834 4.340 0.044 0.000 0.287 204 L C -0.334 176.632 176.870 0.160 0.000 1.022 204 L CA -0.299 54.675 54.840 0.223 0.000 0.814 204 L CB 1.075 43.326 42.059 0.320 0.000 1.217 204 L HN 0.661 nan 8.230 nan 0.000 0.420 205 C N 3.816 123.163 119.300 0.077 0.000 2.255 205 C HA 0.531 5.018 4.460 0.044 0.000 0.326 205 C C 0.392 175.370 174.990 -0.020 0.000 1.258 205 C CA -0.882 58.161 59.018 0.043 0.000 1.676 205 C CB 0.412 28.172 27.740 0.034 0.000 2.314 205 C HN 0.478 nan 8.230 nan 0.000 0.509 206 V N 3.514 123.419 119.914 -0.015 0.000 2.326 206 V HA 0.604 4.751 4.120 0.044 0.000 0.281 206 V C 0.689 176.797 176.094 0.022 0.000 1.015 206 V CA 0.080 62.330 62.300 -0.082 0.000 0.823 206 V CB 0.918 32.560 31.823 -0.301 0.000 1.009 206 V HN 1.222 nan 8.190 nan 0.000 0.436 207 A N 4.051 126.878 122.820 0.012 0.000 2.560 207 A HA 0.048 4.394 4.320 0.044 0.000 0.299 207 A C 1.778 179.375 177.584 0.022 0.000 1.484 207 A CA 1.362 53.413 52.037 0.025 0.000 0.749 207 A CB -1.471 17.552 19.000 0.037 0.000 1.072 207 A HN 2.615 nan 8.150 nan 0.000 0.426 208 G N -2.231 106.575 108.800 0.010 0.000 2.205 208 G HA2 -0.270 3.716 3.960 0.044 0.000 0.261 208 G HA3 -0.270 3.716 3.960 0.044 0.000 0.261 208 G C 0.040 174.923 174.900 -0.029 0.000 0.980 208 G CA 0.910 46.006 45.100 -0.006 0.000 0.632 208 G HN 1.378 nan 8.290 nan 0.000 0.533 209 Q N 0.405 120.193 119.800 -0.021 0.000 2.256 209 Q HA 0.548 4.914 4.340 0.044 0.000 0.257 209 Q C -0.484 175.398 176.000 -0.196 0.000 0.936 209 Q CA -0.374 55.355 55.803 -0.123 0.000 0.903 209 Q CB 1.465 30.162 28.738 -0.069 0.000 1.263 209 Q HN 0.518 nan 8.270 nan 0.000 0.440 210 E N 2.054 122.039 120.200 -0.357 0.000 2.175 210 E HA 0.399 4.775 4.350 0.044 0.000 0.278 210 E C -1.284 175.015 176.600 -0.502 0.000 0.969 210 E CA -0.314 55.924 56.400 -0.269 0.000 0.796 210 E CB 1.027 30.636 29.700 -0.151 0.000 1.104 210 E HN 0.314 nan 8.360 nan 0.000 0.395 211 F N 1.634 121.615 119.950 0.052 0.000 2.529 211 F HA 0.258 4.816 4.527 0.052 0.000 0.320 211 F C 0.288 176.157 175.800 0.115 0.000 1.118 211 F CA -1.093 56.980 58.000 0.120 0.000 0.915 211 F CB 1.542 40.780 39.000 0.396 0.000 1.161 211 F HN 0.143 nan 8.300 nan 0.000 0.445 212 Q N 2.128 122.025 119.800 0.162 0.000 2.235 212 Q HA 0.830 5.196 4.340 0.044 0.000 0.250 212 Q C -0.340 175.765 176.000 0.175 0.000 0.909 212 Q CA -0.471 55.377 55.803 0.076 0.000 0.910 212 Q CB 2.157 30.858 28.738 -0.061 0.000 1.223 212 Q HN 0.863 nan 8.270 nan 0.000 0.432 213 A N 1.955 124.831 122.820 0.094 0.000 2.534 213 A HA 0.686 5.032 4.320 0.044 0.000 0.300 213 A C -1.462 175.990 177.584 -0.220 0.000 1.223 213 A CA -0.730 51.418 52.037 0.186 0.000 0.666 213 A CB 1.293 20.533 19.000 0.400 0.000 1.316 213 A HN 0.773 nan 8.150 nan 0.000 0.468 214 H N 0.714 119.923 119.070 0.232 0.000 2.646 214 H HA 0.302 4.884 4.556 0.043 0.000 0.328 214 H C 0.050 175.316 175.328 -0.102 0.000 0.998 214 H CA -0.579 55.507 56.048 0.063 0.000 1.225 214 H CB 1.772 31.611 29.762 0.128 0.000 1.457 214 H HN 0.728 nan 8.280 nan 0.000 0.505 215 K N 2.040 122.325 120.400 -0.192 0.000 2.044 215 K HA -0.188 4.159 4.320 0.044 0.000 0.210 215 K C 2.114 178.637 176.600 -0.129 0.000 1.049 215 K CA 1.674 57.705 56.287 -0.426 0.000 0.927 215 K CB 0.038 32.144 32.500 -0.657 0.000 0.713 215 K HN 0.581 nan 8.250 nan 0.000 0.443 216 A N 1.496 124.275 122.820 -0.069 0.000 1.892 216 A HA -0.204 4.142 4.320 0.044 0.000 0.218 216 A C 2.157 179.712 177.584 -0.049 0.000 1.188 216 A CA 1.616 53.633 52.037 -0.034 0.000 0.631 216 A CB -0.686 18.297 19.000 -0.029 0.000 0.822 216 A HN 0.216 nan 8.150 nan 0.000 0.447 217 I N -0.383 120.127 120.570 -0.100 0.000 2.163 217 I HA -0.241 3.955 4.170 0.044 0.000 0.240 217 I C 2.392 178.390 176.117 -0.199 0.000 1.081 217 I CA 1.133 62.296 61.300 -0.228 0.000 1.353 217 I CB -0.414 37.299 38.000 -0.479 0.000 1.054 217 I HN 0.290 nan 8.210 nan 0.000 0.407 218 L N 0.631 121.763 121.223 -0.151 0.000 2.079 218 L HA -0.215 4.151 4.340 0.044 0.000 0.210 218 L C 2.849 179.813 176.870 0.157 0.000 1.081 218 L CA 1.399 56.206 54.840 -0.055 0.000 0.752 218 L CB -0.824 41.120 42.059 -0.192 0.000 0.896 218 L HN 0.268 nan 8.230 nan 0.000 0.433 219 A N 0.046 122.980 122.820 0.189 0.000 1.930 219 A HA -0.058 4.288 4.320 0.044 0.000 0.217 219 A C 2.452 180.105 177.584 0.115 0.000 1.175 219 A CA 1.460 53.630 52.037 0.221 0.000 0.627 219 A CB -0.537 18.597 19.000 0.223 0.000 0.815 219 A HN 0.382 nan 8.150 nan 0.000 0.443 220 A N -1.381 121.467 122.820 0.045 0.000 2.168 220 A HA 0.065 4.412 4.320 0.044 0.000 0.215 220 A C 2.083 179.673 177.584 0.009 0.000 1.152 220 A CA 1.604 53.648 52.037 0.012 0.000 0.716 220 A CB -0.258 18.724 19.000 -0.030 0.000 0.794 220 A HN 0.403 nan 8.150 nan 0.000 0.465 221 R N -1.239 119.274 120.500 0.023 0.000 2.250 221 R HA 0.191 4.557 4.340 0.044 0.000 0.194 221 R C 0.223 176.590 176.300 0.112 0.000 0.927 221 R CA 0.970 57.087 56.100 0.028 0.000 1.052 221 R CB 0.374 30.645 30.300 -0.049 0.000 1.055 221 R HN 0.304 nan 8.270 nan 0.000 0.537 222 S N -0.248 115.554 115.700 0.171 0.000 2.647 222 S HA 0.422 4.918 4.470 0.044 0.000 0.300 222 S C -2.414 172.270 174.600 0.140 0.000 1.129 222 S CA -1.763 56.549 58.200 0.187 0.000 1.029 222 S CB 1.726 65.116 63.200 0.317 0.000 1.007 222 S HN -0.106 nan 8.310 nan 0.000 0.484 223 P HA -0.067 nan 4.420 nan 0.000 0.220 223 P C 1.374 178.684 177.300 0.017 0.000 1.148 223 P CA 0.616 63.743 63.100 0.046 0.000 0.803 223 P CB 0.173 31.887 31.700 0.023 0.000 0.782 224 V N -1.408 118.481 119.914 -0.041 0.000 2.283 224 V HA -0.207 3.939 4.120 0.044 0.000 0.243 224 V C 2.111 178.137 176.094 -0.114 0.000 1.039 224 V CA 1.707 63.921 62.300 -0.144 0.000 1.016 224 V CB -1.321 30.305 31.823 -0.328 0.000 0.650 224 V HN 0.044 nan 8.190 nan 0.000 0.449 225 F N 0.304 120.240 119.950 -0.024 0.000 2.126 225 F HA -0.231 4.319 4.527 0.037 0.000 0.299 225 F C 2.885 178.579 175.800 -0.176 0.000 1.096 225 F CA 1.554 59.445 58.000 -0.182 0.000 1.255 225 F CB -0.329 38.672 39.000 0.001 0.000 0.997 225 F HN 0.138 nan 8.300 nan 0.000 0.479 226 S N 0.213 116.030 115.700 0.195 0.000 2.359 226 S HA -0.129 4.367 4.470 0.044 0.000 0.223 226 S C 1.381 176.017 174.600 0.060 0.000 1.039 226 S CA 0.720 59.012 58.200 0.154 0.000 1.042 226 S CB -0.613 62.655 63.200 0.113 0.000 0.915 226 S HN 0.244 nan 8.310 nan 0.000 0.439 230 E N 0.297 120.487 120.200 -0.016 0.000 2.170 230 E HA 0.028 4.404 4.350 0.044 0.000 0.191 230 E C 0.659 176.964 176.600 -0.492 0.000 0.981 230 E CA 1.166 57.372 56.400 -0.324 0.000 0.830 230 E CB 0.145 29.491 29.700 -0.589 0.000 0.775 230 E HN 0.324 nan 8.360 nan 0.000 0.470 231 H N -0.415 118.708 119.070 0.089 0.000 2.591 231 H HA 0.284 4.866 4.556 0.044 0.000 0.241 231 H C -0.394 174.972 175.328 0.062 0.000 1.292 231 H CA -0.286 55.800 56.048 0.062 0.000 1.022 231 H CB 0.135 29.921 29.762 0.040 0.000 1.875 231 H HN 0.058 nan 8.280 nan 0.000 0.570 235 E N 0.983 121.210 120.200 0.046 0.000 2.267 235 E HA -0.185 4.192 4.350 0.044 0.000 0.197 235 E C 1.194 177.820 176.600 0.044 0.000 0.998 235 E CA 1.649 58.077 56.400 0.046 0.000 0.830 235 E CB 0.208 29.929 29.700 0.036 0.000 0.751 235 E HN 0.320 nan 8.360 nan 0.000 0.491 236 S N 0.818 116.542 115.700 0.039 0.000 2.434 236 S HA -0.253 4.244 4.470 0.044 0.000 0.243 236 S C 1.665 176.290 174.600 0.042 0.000 1.045 236 S CA 1.253 59.474 58.200 0.035 0.000 1.019 236 S CB -0.303 62.916 63.200 0.032 0.000 0.811 236 S HN 0.215 nan 8.310 nan 0.000 0.485 237 K N 1.205 121.637 120.400 0.054 0.000 2.148 237 K HA 0.065 4.411 4.320 0.044 0.000 0.204 237 K C 0.498 177.138 176.600 0.066 0.000 1.050 237 K CA 0.523 56.850 56.287 0.067 0.000 0.942 237 K CB -0.379 32.174 32.500 0.089 0.000 0.724 237 K HN 0.527 nan 8.250 nan 0.000 0.446 238 K N 1.418 121.854 120.400 0.059 0.000 3.419 238 K HA -0.174 4.172 4.320 0.044 0.000 0.272 238 K C -0.677 175.956 176.600 0.056 0.000 0.973 238 K CA 0.555 56.871 56.287 0.048 0.000 0.749 238 K CB -1.574 30.945 32.500 0.033 0.000 1.403 238 K HN 0.321 nan 8.250 nan 0.000 0.456 239 N N -1.258 117.490 118.700 0.080 0.000 2.708 239 N HA -0.233 4.534 4.740 0.044 0.000 0.251 239 N C -0.146 175.438 175.510 0.122 0.000 1.123 239 N CA 1.427 54.531 53.050 0.091 0.000 0.739 239 N CB -0.576 37.919 38.487 0.012 0.000 1.113 239 N HN 0.556 nan 8.380 nan 0.000 0.561 240 R N 1.085 121.659 120.500 0.123 0.000 2.247 240 R HA 0.411 4.778 4.340 0.044 0.000 0.329 240 R C -0.740 175.651 176.300 0.152 0.000 1.014 240 R CA -0.366 55.806 56.100 0.119 0.000 0.907 240 R CB 0.822 31.168 30.300 0.077 0.000 1.146 240 R HN -0.106 nan 8.270 nan 0.000 0.499 241 V N 5.374 125.408 119.914 0.200 0.000 2.364 241 V HA 0.152 4.299 4.120 0.044 0.000 0.272 241 V C 0.001 176.192 176.094 0.162 0.000 1.036 241 V CA -0.582 61.845 62.300 0.212 0.000 0.880 241 V CB 1.257 33.266 31.823 0.312 0.000 0.991 241 V HN 0.751 nan 8.190 nan 0.000 0.460 242 E N 6.012 126.285 120.200 0.122 0.000 2.146 242 E HA 0.572 4.949 4.350 0.044 0.000 0.282 242 E C -0.993 175.662 176.600 0.092 0.000 0.989 242 E CA -0.612 55.839 56.400 0.085 0.000 0.799 242 E CB 1.504 31.240 29.700 0.060 0.000 1.088 242 E HN 0.604 nan 8.360 nan 0.000 0.397 243 I N 3.908 124.518 120.570 0.066 0.000 2.304 243 I HA 0.125 4.322 4.170 0.044 0.000 0.291 243 I C 0.509 176.656 176.117 0.050 0.000 1.018 243 I CA -0.661 60.693 61.300 0.089 0.000 1.260 243 I CB 0.943 38.975 38.000 0.053 0.000 1.390 243 I HN 0.611 nan 8.210 nan 0.000 0.475 244 N N 3.939 122.680 118.700 0.069 0.000 2.348 244 N HA -0.043 4.724 4.740 0.044 0.000 0.183 244 N C 0.652 176.196 175.510 0.056 0.000 1.094 244 N CA 0.354 53.433 53.050 0.049 0.000 0.885 244 N CB 0.428 38.940 38.487 0.040 0.000 1.065 244 N HN 0.656 nan 8.380 nan 0.000 0.472 245 D N 0.679 121.127 120.400 0.081 0.000 2.395 245 D HA 0.069 4.735 4.640 0.044 0.000 0.226 245 D C -0.144 176.216 176.300 0.099 0.000 1.146 245 D CA -0.058 53.990 54.000 0.081 0.000 0.830 245 D CB 0.262 41.105 40.800 0.071 0.000 0.958 245 D HN -0.195 nan 8.370 nan 0.000 0.501 246 V N 0.313 120.286 119.914 0.099 0.000 2.733 246 V HA 0.189 4.335 4.120 0.044 0.000 0.306 246 V C -0.142 176.002 176.094 0.083 0.000 1.084 246 V CA -1.054 61.309 62.300 0.105 0.000 0.905 246 V CB 2.376 34.298 31.823 0.165 0.000 1.010 246 V HN -0.021 nan 8.190 nan 0.000 0.424 247 E N 4.839 125.085 120.200 0.078 0.000 2.373 247 E HA 0.145 4.521 4.350 0.044 0.000 0.267 247 E C -1.649 175.018 176.600 0.112 0.000 1.032 247 E CA -1.414 55.033 56.400 0.078 0.000 0.889 247 E CB 1.250 30.988 29.700 0.063 0.000 0.984 247 E HN 0.422 nan 8.360 nan 0.000 0.425 248 P HA -0.261 nan 4.420 nan 0.000 0.216 248 P C 1.001 178.412 177.300 0.185 0.000 1.154 248 P CA 1.376 64.585 63.100 0.181 0.000 0.865 248 P CB 0.233 32.068 31.700 0.225 0.000 0.789 249 E N -0.656 119.626 120.200 0.136 0.000 2.106 249 E HA -0.127 4.249 4.350 0.044 0.000 0.192 249 E C 1.767 178.412 176.600 0.074 0.000 0.984 249 E CA 0.937 57.402 56.400 0.107 0.000 0.806 249 E CB -0.204 29.544 29.700 0.080 0.000 0.750 249 E HN -0.016 nan 8.360 nan 0.000 0.458 250 V N 0.828 120.784 119.914 0.070 0.000 2.358 250 V HA -0.212 3.935 4.120 0.044 0.000 0.246 250 V C 2.029 178.130 176.094 0.013 0.000 1.047 250 V CA 1.678 63.997 62.300 0.032 0.000 1.035 250 V CB -0.649 31.193 31.823 0.032 0.000 0.658 250 V HN 0.334 nan 8.190 nan 0.000 0.452 251 F N 1.522 121.416 119.950 -0.093 0.000 2.091 251 F HA -0.249 4.312 4.527 0.057 0.000 0.299 251 F C 2.386 178.067 175.800 -0.197 0.000 1.103 251 F CA 2.047 59.944 58.000 -0.172 0.000 1.228 251 F CB -0.317 38.550 39.000 -0.221 0.000 0.984 251 F HN 0.014 nan 8.300 nan 0.000 0.477 252 K N -0.158 120.153 120.400 -0.149 0.000 2.103 252 K HA -0.193 4.154 4.320 0.044 0.000 0.207 252 K C 1.137 177.638 176.600 -0.164 0.000 1.048 252 K CA 1.199 57.399 56.287 -0.145 0.000 0.930 252 K CB -0.350 32.207 32.500 0.094 0.000 0.716 252 K HN 0.241 nan 8.250 nan 0.000 0.444 257 F N 2.579 122.433 119.950 -0.159 0.000 2.146 257 F HA 0.171 4.686 4.527 -0.019 0.000 0.298 257 F C 1.772 177.516 175.800 -0.093 0.000 1.096 257 F CA 2.393 60.331 58.000 -0.103 0.000 1.275 257 F CB -0.314 38.626 39.000 -0.099 0.000 1.008 257 F HN 0.287 nan 8.300 nan 0.000 0.480 258 I N -0.931 119.526 120.570 -0.189 0.000 2.226 258 I HA -0.337 3.860 4.170 0.044 0.000 0.245 258 I C 1.816 177.730 176.117 -0.339 0.000 1.100 258 I CA 1.440 62.587 61.300 -0.255 0.000 1.374 258 I CB -0.531 37.373 38.000 -0.160 0.000 1.057 258 I HN 0.140 nan 8.210 nan 0.000 0.413 259 Y N 0.155 120.246 120.300 -0.348 0.000 2.475 259 Y HA -0.099 4.472 4.550 0.036 0.000 0.289 259 Y C 2.548 178.319 175.900 -0.215 0.000 1.121 259 Y CA 1.352 59.306 58.100 -0.243 0.000 1.257 259 Y CB -0.115 38.233 38.460 -0.185 0.000 1.026 259 Y HN 0.258 nan 8.280 nan 0.000 0.555 260 T N -6.300 108.176 114.554 -0.129 0.000 3.009 260 T HA 0.381 4.757 4.350 0.044 0.000 0.267 260 T C 1.607 176.165 174.700 -0.237 0.000 0.942 260 T CA 0.434 62.456 62.100 -0.131 0.000 0.883 260 T CB 0.279 69.120 68.868 -0.044 0.000 1.192 260 T HN 0.271 nan 8.240 nan 0.000 0.524 261 G N 1.602 110.097 108.800 -0.508 0.000 2.143 261 G HA2 -0.217 3.769 3.960 0.044 0.000 0.249 261 G HA3 -0.217 3.769 3.960 0.044 0.000 0.249 261 G C -0.155 174.664 174.900 -0.135 0.000 0.981 261 G CA 0.425 45.150 45.100 -0.625 0.000 0.665 261 G HN 0.746 nan 8.290 nan 0.000 0.528 262 K N -0.542 119.842 120.400 -0.026 0.000 2.340 262 K HA 0.817 5.164 4.320 0.044 0.000 0.244 262 K C -0.208 176.503 176.600 0.186 0.000 0.973 262 K CA -0.298 56.060 56.287 0.117 0.000 0.828 262 K CB 2.291 34.818 32.500 0.046 0.000 1.226 262 K HN 0.748 nan 8.250 nan 0.000 0.437 263 A N 2.365 125.271 122.820 0.143 0.000 3.300 263 A HA 0.321 4.668 4.320 0.044 0.000 0.300 263 A C -2.363 175.251 177.584 0.050 0.000 1.099 263 A CA -1.087 51.007 52.037 0.094 0.000 0.846 263 A CB 0.316 19.358 19.000 0.071 0.000 1.255 263 A HN 0.448 nan 8.150 nan 0.000 0.519 264 P HA -0.163 nan 4.420 nan 0.000 0.217 264 P C 0.672 177.987 177.300 0.024 0.000 1.151 264 P CA 1.378 64.498 63.100 0.033 0.000 0.849 264 P CB 0.197 31.918 31.700 0.036 0.000 0.787 265 N N -0.994 117.719 118.700 0.023 0.000 2.279 265 N HA 0.048 4.815 4.740 0.044 0.000 0.226 265 N C 1.221 176.734 175.510 0.005 0.000 1.126 265 N CA -0.190 52.869 53.050 0.016 0.000 0.846 265 N CB -0.000 38.499 38.487 0.021 0.000 1.050 265 N HN 0.080 nan 8.380 nan 0.000 0.502 266 L N 1.554 122.777 121.223 -0.000 0.000 2.042 266 L HA -0.119 4.247 4.340 0.044 0.000 0.210 266 L C 1.424 178.283 176.870 -0.018 0.000 1.076 266 L CA 1.926 56.756 54.840 -0.017 0.000 0.749 266 L CB -0.530 41.515 42.059 -0.024 0.000 0.893 266 L HN 0.020 nan 8.230 nan 0.000 0.432 267 D N 0.336 120.730 120.400 -0.011 0.000 2.149 267 D HA -0.200 4.466 4.640 0.044 0.000 0.194 267 D C 1.102 177.396 176.300 -0.011 0.000 1.001 267 D CA 1.638 55.631 54.000 -0.011 0.000 0.849 267 D CB -0.120 40.676 40.800 -0.006 0.000 0.939 267 D HN 0.637 nan 8.370 nan 0.000 0.449 271 D N 1.116 121.493 120.400 -0.039 0.000 2.123 271 D HA -0.135 4.531 4.640 0.044 0.000 0.200 271 D C 0.812 177.070 176.300 -0.070 0.000 0.976 271 D CA 1.533 55.511 54.000 -0.036 0.000 0.831 271 D CB -0.567 40.228 40.800 -0.008 0.000 0.974 271 D HN 0.391 nan 8.370 nan 0.000 0.469 272 D N 0.072 120.438 120.400 -0.056 0.000 2.183 272 D HA -0.068 4.599 4.640 0.044 0.000 0.203 272 D C 2.160 178.405 176.300 -0.093 0.000 0.969 272 D CA 0.255 54.215 54.000 -0.067 0.000 0.842 272 D CB -0.010 40.774 40.800 -0.027 0.000 0.957 272 D HN 0.157 nan 8.370 nan 0.000 0.484 273 L N 0.875 122.047 121.223 -0.084 0.000 2.156 273 L HA -0.058 4.308 4.340 0.044 0.000 0.208 273 L C 2.083 178.873 176.870 -0.134 0.000 1.095 273 L CA 0.931 55.712 54.840 -0.098 0.000 0.770 273 L CB -0.561 41.443 42.059 -0.092 0.000 0.914 273 L HN -0.044 nan 8.230 nan 0.000 0.439 274 L N -0.213 120.923 121.223 -0.146 0.000 2.017 274 L HA -0.113 4.253 4.340 0.044 0.000 0.208 274 L C 2.502 179.217 176.870 -0.258 0.000 1.073 274 L CA 2.134 56.876 54.840 -0.162 0.000 0.745 274 L CB -1.034 40.956 42.059 -0.115 0.000 0.894 274 L HN 0.245 nan 8.230 nan 0.000 0.432 275 A N -0.664 121.890 122.820 -0.442 0.000 1.933 275 A HA -0.093 4.254 4.320 0.044 0.000 0.218 275 A C 2.417 179.859 177.584 -0.236 0.000 1.175 275 A CA 1.815 53.447 52.037 -0.677 0.000 0.628 275 A CB -1.103 17.456 19.000 -0.735 0.000 0.814 275 A HN 0.585 nan 8.150 nan 0.000 0.444 276 A N -0.256 122.495 122.820 -0.116 0.000 1.897 276 A HA 0.253 4.600 4.320 0.044 0.000 0.215 276 A C 2.492 180.119 177.584 0.072 0.000 1.181 276 A CA 1.800 53.860 52.037 0.038 0.000 0.620 276 A CB -0.972 18.038 19.000 0.016 0.000 0.821 276 A HN 1.019 nan 8.150 nan 0.000 0.443 277 A N 0.062 122.855 122.820 -0.045 0.000 1.933 277 A HA -0.188 4.159 4.320 0.044 0.000 0.218 277 A C 1.820 179.381 177.584 -0.039 0.000 1.175 277 A CA 2.202 54.200 52.037 -0.064 0.000 0.628 277 A CB -0.637 18.264 19.000 -0.164 0.000 0.814 277 A HN 0.571 nan 8.150 nan 0.000 0.444 278 D N -0.554 119.811 120.400 -0.058 0.000 2.097 278 D HA -0.170 4.496 4.640 0.044 0.000 0.197 278 D C 1.995 178.256 176.300 -0.064 0.000 0.984 278 D CA 1.483 55.459 54.000 -0.041 0.000 0.826 278 D CB -0.097 40.703 40.800 -0.000 0.000 0.973 278 D HN 0.160 nan 8.370 nan 0.000 0.460 279 K N -0.438 119.914 120.400 -0.081 0.000 2.103 279 K HA -0.155 4.191 4.320 0.044 0.000 0.207 279 K C 0.886 177.196 176.600 -0.482 0.000 1.048 279 K CA 1.070 57.216 56.287 -0.235 0.000 0.930 279 K CB -0.362 32.015 32.500 -0.205 0.000 0.716 279 K HN 0.361 nan 8.250 nan 0.000 0.444 280 Y N -0.139 120.064 120.300 -0.161 0.000 2.571 280 Y HA 0.339 4.913 4.550 0.041 0.000 0.275 280 Y C 0.654 176.464 175.900 -0.151 0.000 1.179 280 Y CA 0.168 58.126 58.100 -0.236 0.000 1.242 280 Y CB 0.058 38.336 38.460 -0.304 0.000 1.126 280 Y HN 0.131 nan 8.280 nan 0.000 0.524 281 A N 0.588 123.379 122.820 -0.048 0.000 2.745 281 A HA -0.245 4.102 4.320 0.044 0.000 0.296 281 A C -0.144 177.451 177.584 0.020 0.000 1.500 281 A CA 0.608 52.631 52.037 -0.024 0.000 0.766 281 A CB -2.196 16.783 19.000 -0.036 0.000 1.030 281 A HN 0.493 nan 8.150 nan 0.000 0.489 282 L N -0.213 121.021 121.223 0.018 0.000 2.449 282 L HA 0.224 4.591 4.340 0.044 0.000 0.255 282 L C 1.534 178.371 176.870 -0.056 0.000 1.167 282 L CA -0.121 54.736 54.840 0.028 0.000 1.090 282 L CB 0.588 42.652 42.059 0.008 0.000 1.385 282 L HN 0.552 nan 8.230 nan 0.000 0.411 283 E N 2.092 122.287 120.200 -0.007 0.000 2.086 283 E HA -0.295 4.081 4.350 0.044 0.000 0.205 283 E C 2.123 178.691 176.600 -0.053 0.000 1.027 283 E CA 2.006 58.392 56.400 -0.023 0.000 0.830 283 E CB 0.083 29.788 29.700 0.009 0.000 0.751 283 E HN 0.496 nan 8.360 nan 0.000 0.456 284 R N -0.602 119.889 120.500 -0.014 0.000 2.096 284 R HA -0.115 4.252 4.340 0.044 0.000 0.235 284 R C 2.395 178.559 176.300 -0.226 0.000 1.127 284 R CA 1.372 57.460 56.100 -0.021 0.000 0.968 284 R CB -0.434 29.969 30.300 0.171 0.000 0.861 284 R HN 0.328 nan 8.270 nan 0.000 0.440 285 L N 1.393 122.254 121.223 -0.604 0.000 2.093 285 L HA -0.097 4.269 4.340 0.044 0.000 0.208 285 L C 2.166 178.803 176.870 -0.388 0.000 1.085 285 L CA 1.860 56.191 54.840 -0.849 0.000 0.755 285 L CB -0.512 40.733 42.059 -1.356 0.000 0.904 285 L HN 0.133 nan 8.230 nan 0.000 0.435 286 K N -0.698 119.541 120.400 -0.268 0.000 2.002 286 K HA -0.088 4.258 4.320 0.044 0.000 0.209 286 K C 0.908 177.439 176.600 -0.114 0.000 1.048 286 K CA 1.176 57.370 56.287 -0.155 0.000 0.930 286 K CB -0.147 32.292 32.500 -0.102 0.000 0.714 286 K HN 0.214 nan 8.250 nan 0.000 0.438 290 E N 1.771 121.938 120.200 -0.055 0.000 2.058 290 E HA -0.296 4.081 4.350 0.044 0.000 0.194 290 E C 1.258 177.836 176.600 -0.037 0.000 0.997 290 E CA 2.020 58.397 56.400 -0.039 0.000 0.801 290 E CB -0.136 29.545 29.700 -0.032 0.000 0.746 290 E HN 0.687 nan 8.360 nan 0.000 0.450 291 D N 0.338 120.716 120.400 -0.036 0.000 2.123 291 D HA -0.166 4.501 4.640 0.044 0.000 0.196 291 D C 1.867 178.148 176.300 -0.032 0.000 0.992 291 D CA 1.675 55.657 54.000 -0.030 0.000 0.833 291 D CB -0.053 40.732 40.800 -0.025 0.000 0.954 291 D HN 0.159 nan 8.370 nan 0.000 0.455 292 A N -0.095 122.704 122.820 -0.036 0.000 1.898 292 A HA -0.038 4.309 4.320 0.044 0.000 0.216 292 A C 2.467 180.025 177.584 -0.042 0.000 1.181 292 A CA 1.048 53.064 52.037 -0.035 0.000 0.620 292 A CB -0.797 18.182 19.000 -0.034 0.000 0.819 292 A HN 0.358 nan 8.150 nan 0.000 0.442 293 L N -0.969 120.226 121.223 -0.046 0.000 2.017 293 L HA -0.230 4.136 4.340 0.044 0.000 0.208 293 L C 2.825 179.650 176.870 -0.074 0.000 1.073 293 L CA 1.372 56.178 54.840 -0.055 0.000 0.745 293 L CB -0.753 41.278 42.059 -0.046 0.000 0.894 293 L HN 0.645 nan 8.230 nan 0.000 0.432 294 C N -0.277 118.984 119.300 -0.065 0.000 2.398 294 C HA -0.213 4.273 4.460 0.044 0.000 0.276 294 C C 3.148 178.086 174.990 -0.086 0.000 1.222 294 C CA 1.671 60.644 59.018 -0.076 0.000 1.746 294 C CB -0.660 27.053 27.740 -0.045 0.000 2.039 294 C HN 0.532 nan 8.230 nan 0.000 0.470 295 S N 0.818 116.483 115.700 -0.059 0.000 2.442 295 S HA -0.100 4.397 4.470 0.044 0.000 0.236 295 S C 1.362 175.926 174.600 -0.061 0.000 1.007 295 S CA 1.190 59.362 58.200 -0.046 0.000 0.965 295 S CB -0.408 62.775 63.200 -0.029 0.000 0.773 295 S HN 0.713 nan 8.310 nan 0.000 0.504 296 N N 0.796 119.446 118.700 -0.083 0.000 2.236 296 N HA 0.222 4.989 4.740 0.044 0.000 0.196 296 N C -0.145 175.271 175.510 -0.157 0.000 1.114 296 N CA -0.016 52.980 53.050 -0.090 0.000 0.859 296 N CB 0.056 38.503 38.487 -0.067 0.000 0.982 296 N HN 0.365 nan 8.380 nan 0.000 0.493 297 L N 1.885 122.954 121.223 -0.257 0.000 2.601 297 L HA -0.080 4.287 4.340 0.044 0.000 0.277 297 L C 0.752 177.266 176.870 -0.593 0.000 1.219 297 L CA 0.458 54.986 54.840 -0.521 0.000 0.915 297 L CB 0.163 41.743 42.059 -0.799 0.000 1.160 297 L HN 0.146 nan 8.230 nan 0.000 0.494 298 S N 1.533 116.957 115.700 -0.460 0.000 2.651 298 S HA 0.362 4.858 4.470 0.044 0.000 0.279 298 S C 0.367 175.005 174.600 0.064 0.000 1.148 298 S CA -0.970 57.158 58.200 -0.120 0.000 0.837 298 S CB 1.667 64.843 63.200 -0.039 0.000 1.138 298 S HN 0.155 nan 8.310 nan 0.000 0.478 299 V N 1.246 121.281 119.914 0.201 0.000 2.913 299 V HA 0.036 4.183 4.120 0.044 0.000 0.260 299 V C 2.974 179.115 176.094 0.077 0.000 1.098 299 V CA 2.508 64.907 62.300 0.164 0.000 1.121 299 V CB -1.610 30.217 31.823 0.006 0.000 0.714 299 V HN 1.006 nan 8.190 nan 0.000 0.487 300 E N 1.631 121.854 120.200 0.039 0.000 2.230 300 E HA -0.147 4.230 4.350 0.044 0.000 0.192 300 E C 1.419 178.024 176.600 0.009 0.000 0.987 300 E CA 1.090 57.501 56.400 0.018 0.000 0.841 300 E CB -0.392 29.313 29.700 0.007 0.000 0.783 300 E HN 0.908 nan 8.360 nan 0.000 0.481 301 N N -1.642 117.053 118.700 -0.009 0.000 2.241 301 N HA 0.475 5.242 4.740 0.044 0.000 0.238 301 N C 1.277 176.765 175.510 -0.036 0.000 1.244 301 N CA 0.636 53.672 53.050 -0.023 0.000 0.880 301 N CB 0.475 38.938 38.487 -0.039 0.000 1.179 301 N HN 0.283 nan 8.380 nan 0.000 0.513 302 A N 0.877 123.692 122.820 -0.008 0.000 1.858 302 A HA 0.114 4.460 4.320 0.044 0.000 0.216 302 A C 2.379 179.984 177.584 0.034 0.000 1.190 302 A CA 1.916 53.958 52.037 0.008 0.000 0.617 302 A CB -1.142 17.983 19.000 0.210 0.000 0.827 302 A HN 0.433 nan 8.150 nan 0.000 0.443 303 A N -0.400 122.450 122.820 0.050 0.000 1.877 303 A HA -0.201 4.146 4.320 0.044 0.000 0.216 303 A C 2.067 179.661 177.584 0.017 0.000 1.186 303 A CA 1.918 53.978 52.037 0.039 0.000 0.620 303 A CB -0.628 18.395 19.000 0.037 0.000 0.822 303 A HN 0.701 nan 8.150 nan 0.000 0.443 304 E N -0.190 120.015 120.200 0.009 0.000 2.058 304 E HA -0.189 4.187 4.350 0.044 0.000 0.194 304 E C 1.904 178.503 176.600 -0.001 0.000 0.997 304 E CA 1.423 57.825 56.400 0.003 0.000 0.801 304 E CB -0.246 29.455 29.700 0.001 0.000 0.746 304 E HN 0.648 nan 8.360 nan 0.000 0.450 305 I N 0.759 121.321 120.570 -0.013 0.000 2.226 305 I HA -0.243 3.953 4.170 0.044 0.000 0.245 305 I C 2.548 178.660 176.117 -0.008 0.000 1.100 305 I CA 0.437 61.725 61.300 -0.019 0.000 1.374 305 I CB -0.232 37.736 38.000 -0.054 0.000 1.057 305 I HN 0.287 nan 8.210 nan 0.000 0.413 306 L N 1.219 122.441 121.223 -0.001 0.000 2.012 306 L HA -0.216 4.150 4.340 0.044 0.000 0.210 306 L C 2.298 179.166 176.870 -0.003 0.000 1.073 306 L CA 1.967 56.812 54.840 0.008 0.000 0.748 306 L CB -0.556 41.519 42.059 0.026 0.000 0.891 306 L HN 0.127 nan 8.230 nan 0.000 0.431 307 I N -1.075 119.491 120.570 -0.007 0.000 2.286 307 I HA -0.277 3.920 4.170 0.044 0.000 0.248 307 I C 2.395 178.486 176.117 -0.044 0.000 1.115 307 I CA 1.118 62.404 61.300 -0.024 0.000 1.392 307 I CB -0.375 37.614 38.000 -0.020 0.000 1.065 307 I HN 0.357 nan 8.210 nan 0.000 0.418 308 L N 1.346 122.560 121.223 -0.015 0.000 2.042 308 L HA -0.184 4.183 4.340 0.044 0.000 0.210 308 L C 2.533 179.412 176.870 0.014 0.000 1.076 308 L CA 2.199 57.049 54.840 0.017 0.000 0.749 308 L CB -0.723 41.375 42.059 0.065 0.000 0.893 308 L HN 0.190 nan 8.230 nan 0.000 0.432 309 A N -1.238 121.587 122.820 0.008 0.000 2.015 309 A HA -0.162 4.184 4.320 0.044 0.000 0.219 309 A C 1.910 179.479 177.584 -0.025 0.000 1.163 309 A CA 1.657 53.700 52.037 0.010 0.000 0.646 309 A CB -0.605 18.398 19.000 0.005 0.000 0.806 309 A HN 0.549 nan 8.150 nan 0.000 0.448 310 D N 0.068 120.434 120.400 -0.056 0.000 2.162 310 D HA -0.023 4.644 4.640 0.044 0.000 0.203 310 D C 1.807 178.029 176.300 -0.131 0.000 0.967 310 D CA 0.819 54.777 54.000 -0.071 0.000 0.840 310 D CB -0.236 40.529 40.800 -0.058 0.000 0.972 310 D HN 0.456 nan 8.370 nan 0.000 0.482 311 L N 0.201 121.277 121.223 -0.245 0.000 2.376 311 L HA -0.059 4.308 4.340 0.044 0.000 0.219 311 L C 0.982 177.503 176.870 -0.581 0.000 1.133 311 L CA 0.871 55.456 54.840 -0.425 0.000 0.816 311 L CB -0.108 41.617 42.059 -0.557 0.000 0.933 311 L HN 0.091 nan 8.230 nan 0.000 0.449 312 H N -1.139 117.917 119.070 -0.025 0.000 2.549 312 H HA 0.174 4.759 4.556 0.048 0.000 0.253 312 H C 0.659 175.967 175.328 -0.032 0.000 1.170 312 H CA 0.113 56.143 56.048 -0.031 0.000 0.943 312 H CB 0.277 30.021 29.762 -0.031 0.000 1.849 312 H HN 0.194 nan 8.280 nan 0.000 0.603 313 S N 0.291 115.998 115.700 0.011 0.000 3.317 313 S HA -0.212 4.285 4.470 0.044 0.000 0.358 313 S C 0.595 175.204 174.600 0.014 0.000 0.945 313 S CA 0.366 58.567 58.200 0.003 0.000 1.279 313 S CB -2.057 61.141 63.200 -0.005 0.000 0.905 313 S HN 0.593 nan 8.310 nan 0.000 0.507 314 A N 0.861 123.693 122.820 0.020 0.000 2.880 314 A HA 0.510 4.857 4.320 0.044 0.000 0.328 314 A C 1.112 178.697 177.584 0.003 0.000 1.440 314 A CA -0.464 51.580 52.037 0.013 0.000 1.068 314 A CB 0.219 19.232 19.000 0.022 0.000 1.163 314 A HN 0.450 nan 8.150 nan 0.000 0.510 315 D N 0.956 121.356 120.400 -0.001 0.000 2.137 315 D HA -0.243 4.423 4.640 0.044 0.000 0.189 315 D C 1.782 178.082 176.300 -0.000 0.000 0.998 315 D CA 1.899 55.898 54.000 -0.001 0.000 0.839 315 D CB -0.125 40.674 40.800 -0.002 0.000 0.962 315 D HN 0.739 nan 8.370 nan 0.000 0.446 316 Q N -0.303 119.496 119.800 -0.003 0.000 2.152 316 Q HA -0.174 4.193 4.340 0.044 0.000 0.206 316 Q C 2.321 178.320 176.000 -0.002 0.000 0.985 316 Q CA 0.723 56.525 55.803 -0.002 0.000 0.863 316 Q CB -0.209 28.525 28.738 -0.006 0.000 0.904 316 Q HN 0.212 nan 8.270 nan 0.000 0.422 317 L N 1.190 122.410 121.223 -0.005 0.000 2.056 317 L HA -0.171 4.195 4.340 0.044 0.000 0.207 317 L C 2.291 179.162 176.870 0.001 0.000 1.078 317 L CA 1.837 56.673 54.840 -0.007 0.000 0.749 317 L CB -0.426 41.628 42.059 -0.009 0.000 0.901 317 L HN 0.021 nan 8.230 nan 0.000 0.433 318 K N -1.194 119.209 120.400 0.005 0.000 2.009 318 K HA -0.194 4.153 4.320 0.044 0.000 0.210 318 K C 1.900 178.514 176.600 0.022 0.000 1.049 318 K CA 2.171 58.464 56.287 0.011 0.000 0.929 318 K CB -0.380 32.124 32.500 0.006 0.000 0.714 318 K HN 0.389 nan 8.250 nan 0.000 0.440 319 T N 1.689 116.254 114.554 0.019 0.000 2.635 319 T HA -0.166 4.211 4.350 0.044 0.000 0.267 319 T C 1.852 176.576 174.700 0.039 0.000 1.040 319 T CA 1.472 63.587 62.100 0.025 0.000 1.156 319 T CB -0.230 68.647 68.868 0.016 0.000 0.863 319 T HN 0.320 nan 8.240 nan 0.000 0.430 320 Q N 0.565 120.385 119.800 0.033 0.000 2.170 320 Q HA 0.056 4.422 4.340 0.044 0.000 0.203 320 Q C 2.610 178.664 176.000 0.090 0.000 0.976 320 Q CA 1.374 57.206 55.803 0.049 0.000 0.858 320 Q CB -0.646 28.105 28.738 0.022 0.000 0.907 320 Q HN 0.611 nan 8.270 nan 0.000 0.433 321 A N 0.194 123.053 122.820 0.066 0.000 1.897 321 A HA -0.076 4.271 4.320 0.044 0.000 0.215 321 A C 2.448 180.128 177.584 0.159 0.000 1.181 321 A CA 1.195 53.286 52.037 0.091 0.000 0.620 321 A CB -0.571 18.452 19.000 0.038 0.000 0.821 321 A HN 0.187 nan 8.150 nan 0.000 0.443 322 V N 0.853 120.832 119.914 0.108 0.000 2.295 322 V HA -0.265 3.881 4.120 0.044 0.000 0.246 322 V C 2.209 178.376 176.094 0.123 0.000 1.049 322 V CA 2.430 64.790 62.300 0.101 0.000 1.024 322 V CB -0.925 30.934 31.823 0.061 0.000 0.648 322 V HN 0.499 nan 8.190 nan 0.000 0.447 323 D N -0.534 119.933 120.400 0.113 0.000 2.133 323 D HA -0.204 4.462 4.640 0.044 0.000 0.195 323 D C 1.823 178.212 176.300 0.149 0.000 0.997 323 D CA 1.436 55.496 54.000 0.100 0.000 0.840 323 D CB -0.392 40.449 40.800 0.067 0.000 0.947 323 D HN 0.440 nan 8.370 nan 0.000 0.452 324 F N 1.226 121.216 119.950 0.067 0.000 2.026 324 F HA -0.172 4.385 4.527 0.049 0.000 0.296 324 F C 2.244 178.183 175.800 0.231 0.000 1.133 324 F CA 1.375 59.461 58.000 0.144 0.000 1.188 324 F CB -0.397 38.690 39.000 0.145 0.000 0.968 324 F HN -0.121 nan 8.300 nan 0.000 0.476 325 I N 0.510 121.307 120.570 0.378 0.000 2.185 325 I HA -0.422 3.774 4.170 0.044 0.000 0.246 325 I C 2.156 178.333 176.117 0.100 0.000 1.088 325 I CA 1.508 62.949 61.300 0.236 0.000 1.347 325 I CB -0.777 37.344 38.000 0.203 0.000 1.041 325 I HN 0.292 nan 8.210 nan 0.000 0.415 326 N N 0.527 119.275 118.700 0.079 0.000 2.039 326 N HA -0.256 4.511 4.740 0.044 0.000 0.193 326 N C 1.880 177.377 175.510 -0.022 0.000 1.044 326 N CA 1.576 54.645 53.050 0.032 0.000 0.847 326 N CB -0.854 37.658 38.487 0.042 0.000 1.030 326 N HN 0.339 nan 8.380 nan 0.000 0.422 327 Y N 1.950 122.134 120.300 -0.193 0.000 2.173 327 Y HA -0.228 4.350 4.550 0.046 0.000 0.282 327 Y C 1.072 176.713 175.900 -0.431 0.000 1.192 327 Y CA 1.669 59.568 58.100 -0.337 0.000 1.176 327 Y CB -0.432 37.740 38.460 -0.480 0.000 0.969 327 Y HN 0.275 nan 8.280 nan 0.000 0.519 328 H N 0.382 119.332 119.070 -0.201 0.000 2.794 328 H HA 0.455 5.037 4.556 0.043 0.000 0.256 328 H C 0.488 175.714 175.328 -0.170 0.000 1.637 328 H CA 0.282 56.178 56.048 -0.253 0.000 1.222 328 H CB -0.846 28.745 29.762 -0.285 0.000 1.545 328 H HN 0.338 nan 8.280 nan 0.000 0.518 329 A N 0.000 122.745 122.820 -0.125 0.000 2.254 329 A HA 0.000 4.347 4.320 0.044 0.000 0.244 329 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 329 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486