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 3jqo_1_K DATA FIRST_RESID 161 DATA SEQUENCE AADKKRITQK LKQTAFAGAK NYQYVXSEQP EXRSIQPVHV WDNYRFTRFE DATA SEQUENCE FPANAELPQV YXISASGKET LPNSHVVGEN RNIIEVETVA KEWRIRLGDK DATA SEQUENCE VVGVRNNNFA PGRGAVATGT ASPDVRRVQI 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 161 A HA 0.000 nan 4.320 nan 0.000 0.244 161 A C 0.000 177.585 177.584 0.002 0.000 1.274 161 A CA 0.000 52.038 52.037 0.002 0.000 0.836 161 A CB 0.000 19.001 19.000 0.002 0.000 0.831 162 A N 0.016 122.838 122.820 0.002 0.000 1.968 162 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 162 A C 1.311 178.896 177.584 0.003 0.000 1.169 162 A CA 2.293 54.331 52.037 0.003 0.000 0.638 162 A CB -0.691 18.311 19.000 0.002 0.000 0.812 162 A HN 1.038 nan 8.150 nan 0.000 0.446 163 D N -0.239 120.163 120.400 0.003 0.000 2.194 163 D HA -0.096 4.544 4.640 -0.000 0.000 0.204 163 D C 1.642 177.944 176.300 0.003 0.000 0.964 163 D CA 1.288 55.290 54.000 0.003 0.000 0.846 163 D CB -0.284 40.518 40.800 0.003 0.000 0.962 163 D HN 0.282 nan 8.370 nan 0.000 0.490 164 K N 0.585 120.987 120.400 0.003 0.000 2.062 164 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 164 K C 1.980 178.582 176.600 0.003 0.000 1.051 164 K CA 1.000 57.289 56.287 0.003 0.000 0.941 164 K CB -0.088 32.414 32.500 0.003 0.000 0.719 164 K HN 0.008 nan 8.250 nan 0.000 0.440 165 K N 0.008 120.410 120.400 0.003 0.000 2.152 165 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 165 K C 2.144 178.746 176.600 0.003 0.000 1.048 165 K CA 1.438 57.727 56.287 0.003 0.000 0.933 165 K CB -0.015 32.487 32.500 0.003 0.000 0.721 165 K HN 0.018 nan 8.250 nan 0.000 0.447 166 R N 0.587 121.089 120.500 0.004 0.000 2.073 166 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 166 R C 2.305 178.608 176.300 0.005 0.000 1.120 166 R CA 1.153 57.255 56.100 0.004 0.000 0.967 166 R CB -0.189 30.113 30.300 0.004 0.000 0.862 166 R HN 0.299 nan 8.270 nan 0.000 0.436 167 I N 0.423 120.996 120.570 0.005 0.000 2.202 167 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 167 I C 1.253 177.374 176.117 0.006 0.000 1.091 167 I CA 1.843 63.147 61.300 0.006 0.000 1.368 167 I CB -0.422 37.581 38.000 0.005 0.000 1.058 167 I HN 0.206 nan 8.210 nan 0.000 0.410 168 T N 1.339 115.896 114.554 0.005 0.000 2.684 168 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 168 T C 1.910 176.613 174.700 0.005 0.000 1.036 168 T CA 1.504 63.607 62.100 0.004 0.000 1.148 168 T CB -0.251 68.619 68.868 0.003 0.000 0.863 168 T HN 0.442 nan 8.240 nan 0.000 0.436 169 Q N 0.717 120.520 119.800 0.005 0.000 2.096 169 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 169 Q C 2.394 178.398 176.000 0.007 0.000 0.982 169 Q CA 1.383 57.189 55.803 0.004 0.000 0.850 169 Q CB -0.172 28.568 28.738 0.003 0.000 0.901 169 Q HN 0.524 nan 8.270 nan 0.000 0.422 170 K N 0.419 120.824 120.400 0.009 0.000 2.025 170 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 170 K C 2.249 178.859 176.600 0.016 0.000 1.049 170 K CA 0.620 56.915 56.287 0.013 0.000 0.933 170 K CB -0.224 32.283 32.500 0.013 0.000 0.714 170 K HN 0.125 nan 8.250 nan 0.000 0.438 171 L N 1.508 122.739 121.223 0.013 0.000 2.013 171 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 171 L C 2.570 179.449 176.870 0.015 0.000 1.073 171 L CA 1.632 56.480 54.840 0.013 0.000 0.753 171 L CB -0.203 41.861 42.059 0.008 0.000 0.890 171 L HN 0.163 nan 8.230 nan 0.000 0.432 172 K N -0.505 119.902 120.400 0.012 0.000 2.025 172 K HA -0.269 4.051 4.320 -0.000 0.000 0.207 172 K C 2.085 178.697 176.600 0.022 0.000 1.049 172 K CA 1.553 57.847 56.287 0.012 0.000 0.933 172 K CB -0.093 32.412 32.500 0.007 0.000 0.714 172 K HN 0.236 nan 8.250 nan 0.000 0.438 173 Q N 0.033 119.845 119.800 0.021 0.000 2.449 173 Q HA -0.088 4.252 4.340 -0.000 0.000 0.214 173 Q C -0.417 175.613 176.000 0.049 0.000 0.986 173 Q CA 1.358 57.179 55.803 0.029 0.000 0.893 173 Q CB 0.138 28.889 28.738 0.021 0.000 0.940 173 Q HN 0.209 nan 8.270 nan 0.000 0.477 174 T N -0.070 114.511 114.554 0.045 0.000 3.375 174 T HA 0.657 5.007 4.350 -0.000 0.000 0.363 174 T C -0.851 173.879 174.700 0.050 0.000 1.837 174 T CA -0.082 62.054 62.100 0.059 0.000 1.445 174 T CB 0.994 69.895 68.868 0.055 0.000 1.089 174 T HN 0.111 nan 8.240 nan 0.000 0.722 175 A N 1.896 124.751 122.820 0.058 0.000 2.530 175 A HA 0.617 4.937 4.320 -0.000 0.000 0.279 175 A C -0.698 176.946 177.584 0.101 0.000 1.109 175 A CA -0.663 51.403 52.037 0.049 0.000 0.763 175 A CB 0.558 19.548 19.000 -0.016 0.000 1.257 175 A HN 0.573 nan 8.150 nan 0.000 0.424 176 F N 2.906 122.841 119.950 -0.025 0.000 2.925 176 F HA 0.595 5.122 4.527 -0.000 0.000 0.302 176 F C 0.754 176.538 175.800 -0.026 0.000 1.189 176 F CA -0.736 57.240 58.000 -0.041 0.000 1.346 176 F CB -0.197 38.800 39.000 -0.005 0.000 0.954 176 F HN 0.662 nan 8.300 nan 0.000 0.506 177 A N 0.682 123.445 122.820 -0.095 0.000 2.407 177 A HA 0.675 4.995 4.320 -0.000 0.000 0.248 177 A C 0.725 178.197 177.584 -0.187 0.000 1.082 177 A CA 0.655 52.626 52.037 -0.110 0.000 0.785 177 A CB -0.378 18.591 19.000 -0.053 0.000 1.020 177 A HN 1.182 nan 8.150 nan 0.000 0.489 178 G N -0.985 107.729 108.800 -0.143 0.000 2.357 178 G HA2 0.532 4.492 3.960 -0.000 0.000 0.643 178 G HA3 0.532 4.492 3.960 -0.000 0.000 0.643 178 G C -0.102 174.753 174.900 -0.075 0.000 1.358 178 G CA -0.210 44.829 45.100 -0.102 0.000 0.986 178 G HN 2.196 nan 8.290 nan 0.000 0.620 179 A N 0.576 123.387 122.820 -0.014 0.000 2.587 179 A HA 0.464 4.784 4.320 -0.000 0.000 0.235 179 A C 0.631 178.262 177.584 0.079 0.000 1.044 179 A CA 0.776 52.840 52.037 0.046 0.000 0.754 179 A CB 0.093 19.118 19.000 0.042 0.000 0.968 179 A HN 0.673 nan 8.150 nan 0.000 0.509 180 K N 1.398 121.797 120.400 -0.002 0.000 2.156 180 K HA 0.382 4.702 4.320 -0.000 0.000 0.250 180 K C -0.578 175.839 176.600 -0.305 0.000 0.955 180 K CA -0.724 55.433 56.287 -0.217 0.000 0.855 180 K CB 1.484 33.802 32.500 -0.304 0.000 1.101 180 K HN 0.783 nan 8.250 nan 0.000 0.434 181 N N 0.926 119.342 118.700 -0.472 0.000 2.372 181 N HA 0.225 4.965 4.740 -0.000 0.000 0.285 181 N C -1.027 174.315 175.510 -0.279 0.000 1.008 181 N CA -0.266 52.576 53.050 -0.347 0.000 0.880 181 N CB 0.606 38.843 38.487 -0.417 0.000 1.239 181 N HN 0.465 nan 8.380 nan 0.000 0.484 182 Y N 0.586 120.999 120.300 0.188 0.000 2.612 182 Y HA 0.300 4.850 4.550 -0.000 0.000 0.250 182 Y C 0.261 176.305 175.900 0.240 0.000 1.175 182 Y CA -0.408 57.837 58.100 0.240 0.000 1.205 182 Y CB 0.549 39.064 38.460 0.091 0.000 1.201 182 Y HN 0.436 nan 8.280 nan 0.000 0.532 183 Q N 1.286 121.213 119.800 0.212 0.000 3.026 183 Q HA 0.147 4.487 4.340 -0.000 0.000 0.258 183 Q C -1.409 174.542 176.000 -0.082 0.000 1.388 183 Q CA 0.006 55.851 55.803 0.071 0.000 1.000 183 Q CB -0.156 28.583 28.738 0.002 0.000 1.634 183 Q HN 0.398 nan 8.270 nan 0.000 0.571 184 Y N -0.426 119.929 120.300 0.091 0.000 2.409 184 Y HA 0.441 4.991 4.550 -0.000 0.000 0.343 184 Y C 0.298 176.239 175.900 0.068 0.000 0.973 184 Y CA -0.984 57.160 58.100 0.073 0.000 1.064 184 Y CB 1.497 39.979 38.460 0.037 0.000 1.207 184 Y HN 0.157 nan 8.280 nan 0.000 0.452 188 E N 1.206 121.436 120.200 0.051 0.000 2.186 188 E HA 0.410 4.760 4.350 -0.000 0.000 0.255 188 E C -1.384 175.238 176.600 0.037 0.000 0.881 188 E CA -0.251 56.175 56.400 0.043 0.000 0.752 188 E CB 1.563 31.284 29.700 0.035 0.000 1.176 188 E HN 0.678 nan 8.360 nan 0.000 0.421 189 Q N 4.319 124.141 119.800 0.037 0.000 2.309 189 Q HA 0.309 4.649 4.340 -0.000 0.000 0.270 189 Q C -1.796 174.221 176.000 0.028 0.000 1.023 189 Q CA -1.877 53.945 55.803 0.031 0.000 0.758 189 Q CB 2.183 30.940 28.738 0.032 0.000 1.247 189 Q HN 0.162 nan 8.270 nan 0.000 0.455 190 P HA -0.235 nan 4.420 nan 0.000 0.216 190 P C -0.391 176.921 177.300 0.020 0.000 1.153 190 P CA 1.280 64.392 63.100 0.020 0.000 0.858 190 P CB 0.285 31.994 31.700 0.015 0.000 0.789 194 S N 1.706 117.431 115.700 0.041 0.000 2.507 194 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 194 S C 1.675 176.304 174.600 0.047 0.000 0.988 194 S CA 1.146 59.368 58.200 0.036 0.000 0.944 194 S CB -0.427 62.783 63.200 0.017 0.000 0.762 194 S HN 0.522 nan 8.310 nan 0.000 0.526 195 I N -2.594 118.018 120.570 0.070 0.000 4.050 195 I HA 0.404 4.574 4.170 -0.000 0.000 0.327 195 I C -0.013 176.251 176.117 0.245 0.000 1.473 195 I CA -0.766 60.592 61.300 0.097 0.000 1.124 195 I CB 0.013 38.033 38.000 0.034 0.000 1.129 195 I HN -0.022 nan 8.210 nan 0.000 0.428 196 Q N 3.768 123.685 119.800 0.195 0.000 2.352 196 Q HA 0.329 4.669 4.340 -0.000 0.000 0.260 196 Q C -2.168 173.944 176.000 0.187 0.000 0.976 196 Q CA -1.583 54.329 55.803 0.180 0.000 0.881 196 Q CB 0.708 29.499 28.738 0.088 0.000 1.235 196 Q HN 0.221 nan 8.270 nan 0.000 0.419 197 P HA 0.038 nan 4.420 nan 0.000 0.279 197 P C -0.099 177.046 177.300 -0.258 0.000 1.252 197 P CA -0.200 62.665 63.100 -0.391 0.000 0.811 197 P CB 1.124 32.530 31.700 -0.490 0.000 1.035 198 V N 1.100 120.819 119.914 -0.326 0.000 2.535 198 V HA -0.011 4.109 4.120 -0.000 0.000 0.246 198 V C 0.586 176.318 176.094 -0.604 0.000 1.045 198 V CA 1.510 63.572 62.300 -0.396 0.000 1.058 198 V CB -1.080 30.517 31.823 -0.377 0.000 0.689 198 V HN 0.640 nan 8.190 nan 0.000 0.461 199 H N -2.402 116.561 119.070 -0.179 0.000 2.895 199 H HA 0.711 5.267 4.556 -0.000 0.000 0.373 199 H C -1.297 173.952 175.328 -0.133 0.000 1.174 199 H CA -0.668 55.296 56.048 -0.140 0.000 1.144 199 H CB 2.413 32.035 29.762 -0.233 0.000 1.793 199 H HN -0.080 nan 8.280 nan 0.000 0.551 200 V N 2.194 122.092 119.914 -0.027 0.000 2.623 200 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 200 V C -1.288 174.613 176.094 -0.322 0.000 1.054 200 V CA -0.771 61.221 62.300 -0.513 0.000 0.882 200 V CB 0.925 32.107 31.823 -1.067 0.000 1.002 200 V HN 0.901 nan 8.190 nan 0.000 0.424 201 W N 3.906 124.774 121.300 -0.719 0.000 3.005 201 W HA 0.827 5.487 4.660 -0.000 0.000 0.343 201 W C -1.653 174.769 176.519 -0.162 0.000 1.243 201 W CA -0.716 56.429 57.345 -0.333 0.000 1.186 201 W CB 1.346 30.762 29.460 -0.073 0.000 1.453 201 W HN 0.663 nan 8.180 nan 0.000 0.575 202 D N -0.988 119.419 120.400 0.012 0.000 2.610 202 D HA 0.316 4.956 4.640 -0.000 0.000 0.271 202 D C -0.534 175.596 176.300 -0.283 0.000 1.174 202 D CA -0.744 53.217 54.000 -0.065 0.000 0.949 202 D CB 1.506 42.307 40.800 0.002 0.000 1.430 202 D HN 0.324 nan 8.370 nan 0.000 0.467 203 N N -1.361 117.143 118.700 -0.326 0.000 2.299 203 N HA 0.060 4.800 4.740 -0.000 0.000 0.187 203 N C -0.393 175.069 175.510 -0.080 0.000 1.099 203 N CA -0.124 52.672 53.050 -0.423 0.000 0.867 203 N CB -0.393 37.888 38.487 -0.343 0.000 0.974 203 N HN 0.578 nan 8.380 nan 0.000 0.477 204 Y N -1.580 118.708 120.300 -0.020 0.000 4.929 204 Y HA -0.356 4.194 4.550 -0.000 0.000 0.253 204 Y C 1.613 177.554 175.900 0.068 0.000 0.946 204 Y CA 1.187 59.303 58.100 0.027 0.000 1.905 204 Y CB -1.124 37.315 38.460 -0.034 0.000 1.400 204 Y HN 0.105 nan 8.280 nan 0.000 0.531 205 R N -1.498 119.104 120.500 0.169 0.000 2.493 205 R HA 0.367 4.707 4.340 -0.000 0.000 0.177 205 R C 0.045 176.664 176.300 0.531 0.000 0.861 205 R CA 0.207 56.436 56.100 0.216 0.000 1.083 205 R CB 0.569 30.851 30.300 -0.031 0.000 1.328 205 R HN 0.092 nan 8.270 nan 0.000 0.615 206 F N 0.632 120.679 119.950 0.161 0.000 2.556 206 F HA 0.440 4.967 4.527 -0.000 0.000 0.327 206 F C -0.225 175.648 175.800 0.121 0.000 1.059 206 F CA -1.075 57.022 58.000 0.162 0.000 0.953 206 F CB 2.542 41.661 39.000 0.199 0.000 1.227 206 F HN -0.184 nan 8.300 nan 0.000 0.478 207 T N 2.073 116.683 114.554 0.094 0.000 2.841 207 T HA 0.396 4.746 4.350 -0.000 0.000 0.285 207 T C -0.532 173.864 174.700 -0.505 0.000 0.991 207 T CA -0.784 61.186 62.100 -0.218 0.000 0.966 207 T CB 1.544 70.224 68.868 -0.314 0.000 0.962 207 T HN 0.420 nan 8.240 nan 0.000 0.438 208 R N 1.716 121.706 120.500 -0.850 0.000 2.407 208 R HA 0.546 4.886 4.340 -0.000 0.000 0.303 208 R C -1.156 174.622 176.300 -0.870 0.000 0.981 208 R CA -0.592 54.932 56.100 -0.961 0.000 0.905 208 R CB 0.997 30.300 30.300 -1.662 0.000 1.099 208 R HN 0.458 nan 8.270 nan 0.000 0.459 209 F N 1.364 121.009 119.950 -0.508 0.000 2.403 209 F HA 0.252 4.779 4.527 -0.000 0.000 0.355 209 F C 0.383 175.944 175.800 -0.397 0.000 1.119 209 F CA -0.604 57.133 58.000 -0.439 0.000 1.007 209 F CB 1.578 40.382 39.000 -0.326 0.000 1.194 209 F HN 0.390 nan 8.300 nan 0.000 0.443 210 E N 4.148 124.184 120.200 -0.272 0.000 2.158 210 E HA 0.535 4.885 4.350 -0.000 0.000 0.271 210 E C -1.522 174.787 176.600 -0.484 0.000 0.911 210 E CA -0.430 55.883 56.400 -0.145 0.000 0.767 210 E CB 1.056 30.881 29.700 0.209 0.000 1.120 210 E HN 0.397 nan 8.360 nan 0.000 0.405 211 F N 3.349 123.335 119.950 0.061 0.000 2.575 211 F HA 0.467 4.994 4.527 -0.000 0.000 0.330 211 F C -1.962 173.847 175.800 0.015 0.000 1.056 211 F CA -2.487 55.528 58.000 0.025 0.000 0.964 211 F CB 0.946 39.954 39.000 0.013 0.000 1.258 211 F HN 0.369 nan 8.300 nan 0.000 0.484 212 P HA 0.046 nan 4.420 nan 0.000 0.266 212 P C 0.133 177.492 177.300 0.099 0.000 1.195 212 P CA 0.325 63.481 63.100 0.094 0.000 0.768 212 P CB 0.676 32.419 31.700 0.071 0.000 0.838 213 A N 3.884 126.745 122.820 0.069 0.000 1.929 213 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 213 A C 1.618 179.231 177.584 0.048 0.000 1.211 213 A CA 2.124 54.196 52.037 0.058 0.000 0.657 213 A CB -0.964 18.060 19.000 0.041 0.000 0.827 213 A HN 0.600 nan 8.150 nan 0.000 0.462 214 N N -0.820 117.903 118.700 0.039 0.000 2.203 214 N HA 0.342 5.081 4.740 -0.000 0.000 0.207 214 N C 0.234 175.755 175.510 0.019 0.000 1.130 214 N CA 0.663 53.727 53.050 0.024 0.000 0.861 214 N CB 0.237 38.734 38.487 0.017 0.000 1.005 214 N HN 0.516 nan 8.380 nan 0.000 0.507 215 A N 0.910 123.751 122.820 0.034 0.000 2.366 215 A HA 0.169 4.489 4.320 -0.000 0.000 0.249 215 A C 0.348 177.917 177.584 -0.025 0.000 1.084 215 A CA -0.245 51.803 52.037 0.018 0.000 0.794 215 A CB 0.438 19.473 19.000 0.058 0.000 1.034 215 A HN 0.218 nan 8.150 nan 0.000 0.491 216 E N 0.547 120.714 120.200 -0.054 0.000 2.384 216 E HA 0.129 4.478 4.350 -0.000 0.000 0.266 216 E C -0.721 175.763 176.600 -0.192 0.000 1.012 216 E CA -0.080 56.263 56.400 -0.094 0.000 0.901 216 E CB 0.544 30.195 29.700 -0.082 0.000 0.967 216 E HN 0.469 nan 8.360 nan 0.000 0.435 217 L N 5.761 126.855 121.223 -0.215 0.000 2.315 217 L HA 0.201 4.541 4.340 -0.000 0.000 0.283 217 L C -1.540 175.106 176.870 -0.373 0.000 1.089 217 L CA -1.521 53.102 54.840 -0.361 0.000 0.833 217 L CB 0.301 42.218 42.059 -0.236 0.000 1.170 217 L HN 0.412 nan 8.230 nan 0.000 0.442 218 P HA 0.213 nan 4.420 nan 0.000 0.293 218 P C -1.236 175.875 177.300 -0.315 0.000 1.304 218 P CA -0.606 62.276 63.100 -0.363 0.000 0.767 218 P CB 1.127 32.600 31.700 -0.379 0.000 1.247 219 Q N -0.386 119.308 119.800 -0.176 0.000 2.301 219 Q HA 0.530 4.870 4.340 -0.000 0.000 0.267 219 Q C -1.280 174.564 176.000 -0.260 0.000 1.035 219 Q CA -0.945 54.744 55.803 -0.191 0.000 0.856 219 Q CB 1.438 30.155 28.738 -0.035 0.000 1.337 219 Q HN 0.329 nan 8.270 nan 0.000 0.450 220 V N 2.122 121.727 119.914 -0.514 0.000 2.628 220 V HA 0.743 4.863 4.120 -0.000 0.000 0.306 220 V C -1.610 174.055 176.094 -0.715 0.000 1.045 220 V CA -0.298 61.694 62.300 -0.514 0.000 0.905 220 V CB 1.223 32.576 31.823 -0.783 0.000 0.997 220 V HN 0.815 nan 8.190 nan 0.000 0.436 224 S N 3.551 119.134 115.700 -0.195 0.000 2.596 224 S HA 0.482 4.952 4.470 -0.000 0.000 0.260 224 S C 1.650 176.181 174.600 -0.115 0.000 1.336 224 S CA 0.659 58.768 58.200 -0.152 0.000 0.993 224 S CB 1.334 64.482 63.200 -0.087 0.000 0.923 224 S HN 0.799 nan 8.310 nan 0.000 0.567 225 A N 1.944 124.725 122.820 -0.066 0.000 2.093 225 A HA -0.090 4.230 4.320 -0.000 0.000 0.222 225 A C 2.323 179.897 177.584 -0.017 0.000 1.162 225 A CA 2.232 54.259 52.037 -0.017 0.000 0.655 225 A CB -1.317 17.700 19.000 0.028 0.000 0.805 225 A HN 1.296 nan 8.150 nan 0.000 0.461 226 S N -2.317 113.367 115.700 -0.026 0.000 2.562 226 S HA 0.349 4.819 4.470 -0.000 0.000 0.221 226 S C 1.522 176.107 174.600 -0.025 0.000 0.975 226 S CA 1.116 59.304 58.200 -0.019 0.000 0.918 226 S CB -0.259 62.930 63.200 -0.018 0.000 0.772 226 S HN 1.935 nan 8.310 nan 0.000 0.531 227 G N 0.820 109.596 108.800 -0.039 0.000 2.195 227 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 227 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 227 G C -0.060 174.812 174.900 -0.046 0.000 0.984 227 G CA 0.150 45.225 45.100 -0.041 0.000 0.633 227 G HN 0.584 nan 8.290 nan 0.000 0.525 228 K N 0.865 121.237 120.400 -0.047 0.000 2.130 228 K HA 0.450 4.770 4.320 -0.000 0.000 0.268 228 K C 0.126 176.694 176.600 -0.052 0.000 0.983 228 K CA -0.681 55.580 56.287 -0.043 0.000 0.893 228 K CB 1.900 34.380 32.500 -0.033 0.000 1.066 228 K HN 0.333 nan 8.250 nan 0.000 0.450 229 E N 1.424 121.597 120.200 -0.046 0.000 2.414 229 E HA 0.014 4.364 4.350 -0.000 0.000 0.263 229 E C -0.976 175.620 176.600 -0.006 0.000 1.000 229 E CA 0.489 56.869 56.400 -0.034 0.000 0.914 229 E CB 0.642 30.315 29.700 -0.045 0.000 0.948 229 E HN 0.361 nan 8.360 nan 0.000 0.444 230 T N 4.388 118.966 114.554 0.040 0.000 2.952 230 T HA 0.221 4.571 4.350 -0.000 0.000 0.305 230 T C -1.093 173.707 174.700 0.167 0.000 1.064 230 T CA -0.744 61.393 62.100 0.062 0.000 1.008 230 T CB 0.940 69.802 68.868 -0.010 0.000 1.078 230 T HN 0.406 nan 8.240 nan 0.000 0.459 231 L N 6.791 128.127 121.223 0.189 0.000 2.369 231 L HA 0.465 4.805 4.340 -0.000 0.000 0.279 231 L C -1.903 174.984 176.870 0.029 0.000 1.108 231 L CA -0.933 54.002 54.840 0.159 0.000 0.852 231 L CB -0.103 42.063 42.059 0.179 0.000 1.169 231 L HN 0.412 nan 8.230 nan 0.000 0.452 232 P HA 0.378 nan 4.420 nan 0.000 0.301 232 P C -1.309 175.965 177.300 -0.042 0.000 1.309 232 P CA -0.740 62.354 63.100 -0.009 0.000 0.782 232 P CB 1.047 32.780 31.700 0.054 0.000 1.282 233 N N -0.472 118.205 118.700 -0.038 0.000 2.443 233 N HA 0.470 5.210 4.740 -0.000 0.000 0.295 233 N C -0.406 175.038 175.510 -0.110 0.000 1.076 233 N CA -0.153 52.862 53.050 -0.058 0.000 0.919 233 N CB 1.511 39.980 38.487 -0.030 0.000 1.176 233 N HN 0.562 nan 8.380 nan 0.000 0.487 234 S N -0.284 115.344 115.700 -0.119 0.000 2.567 234 S HA 0.460 4.930 4.470 -0.000 0.000 0.270 234 S C -1.412 173.102 174.600 -0.143 0.000 1.152 234 S CA -1.003 57.064 58.200 -0.223 0.000 0.835 234 S CB 2.105 65.148 63.200 -0.261 0.000 1.115 234 S HN 0.670 nan 8.310 nan 0.000 0.459 235 H N -0.707 118.280 119.070 -0.138 0.000 2.865 235 H HA 0.800 5.356 4.556 -0.000 0.000 0.372 235 H C -0.518 174.759 175.328 -0.086 0.000 1.173 235 H CA -0.966 55.026 56.048 -0.093 0.000 1.147 235 H CB 1.148 30.867 29.762 -0.071 0.000 1.805 235 H HN 0.912 nan 8.280 nan 0.000 0.553 236 V N 0.479 120.409 119.914 0.026 0.000 2.539 236 V HA 0.608 4.728 4.120 -0.000 0.000 0.292 236 V C 0.577 176.710 176.094 0.064 0.000 1.045 236 V CA -0.582 61.714 62.300 -0.006 0.000 0.945 236 V CB 0.643 32.464 31.823 -0.003 0.000 0.993 236 V HN 0.736 nan 8.190 nan 0.000 0.464 237 V N 1.218 121.148 119.914 0.026 0.000 3.103 237 V HA 1.116 5.236 4.120 -0.000 0.000 0.318 237 V C 0.366 176.479 176.094 0.033 0.000 1.114 237 V CA -0.209 62.119 62.300 0.046 0.000 1.020 237 V CB 0.943 32.782 31.823 0.027 0.000 1.085 237 V HN 2.673 nan 8.190 nan 0.000 0.446 238 G N 0.896 109.721 108.800 0.041 0.000 2.712 238 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 238 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 238 G C -0.077 174.848 174.900 0.041 0.000 1.181 238 G CA 0.117 45.244 45.100 0.046 0.000 0.762 238 G HN 1.077 nan 8.290 nan 0.000 0.641 239 E N 0.302 120.526 120.200 0.039 0.000 2.233 239 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 239 E C 1.713 178.331 176.600 0.031 0.000 1.004 239 E CA 1.473 57.892 56.400 0.033 0.000 0.819 239 E CB 0.030 29.749 29.700 0.032 0.000 0.738 239 E HN 0.431 nan 8.360 nan 0.000 0.478 240 N N -0.144 118.579 118.700 0.038 0.000 2.205 240 N HA 0.103 4.843 4.740 -0.000 0.000 0.201 240 N C -0.420 175.112 175.510 0.038 0.000 1.128 240 N CA 0.054 53.126 53.050 0.037 0.000 0.867 240 N CB 0.704 39.217 38.487 0.043 0.000 0.996 240 N HN -0.002 nan 8.380 nan 0.000 0.503 241 R N 0.357 120.880 120.500 0.038 0.000 3.525 241 R HA -0.199 4.141 4.340 -0.000 0.000 0.276 241 R C -0.018 176.309 176.300 0.045 0.000 1.116 241 R CA 1.083 57.202 56.100 0.032 0.000 0.745 241 R CB -2.425 27.885 30.300 0.017 0.000 1.185 241 R HN 0.629 nan 8.270 nan 0.000 0.454 242 N N -0.717 118.028 118.700 0.075 0.000 2.177 242 N HA 0.212 4.952 4.740 -0.000 0.000 0.218 242 N C -0.048 175.581 175.510 0.200 0.000 1.182 242 N CA -0.494 52.635 53.050 0.133 0.000 0.882 242 N CB 0.791 39.357 38.487 0.132 0.000 1.052 242 N HN 0.157 nan 8.380 nan 0.000 0.519 243 I N 1.507 122.146 120.570 0.115 0.000 2.418 243 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 243 I C -0.703 175.413 176.117 -0.002 0.000 1.008 243 I CA -0.868 60.473 61.300 0.069 0.000 1.104 243 I CB 2.114 40.112 38.000 -0.003 0.000 1.264 243 I HN 0.045 nan 8.210 nan 0.000 0.438 244 I N 5.862 126.445 120.570 0.022 0.000 2.312 244 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 244 I C 0.180 176.160 176.117 -0.228 0.000 1.008 244 I CA -0.294 60.950 61.300 -0.093 0.000 1.226 244 I CB 1.160 39.133 38.000 -0.045 0.000 1.371 244 I HN 0.604 nan 8.210 nan 0.000 0.468 245 E N 6.649 126.587 120.200 -0.438 0.000 2.055 245 E HA 0.335 4.685 4.350 -0.000 0.000 0.274 245 E C -1.128 175.087 176.600 -0.642 0.000 0.949 245 E CA -0.590 55.459 56.400 -0.585 0.000 0.775 245 E CB 1.055 30.345 29.700 -0.683 0.000 1.097 245 E HN 0.361 nan 8.360 nan 0.000 0.404 246 V N 4.646 124.317 119.914 -0.406 0.000 2.546 246 V HA 0.044 4.164 4.120 -0.000 0.000 0.284 246 V C 0.660 176.486 176.094 -0.448 0.000 1.050 246 V CA -0.192 61.920 62.300 -0.312 0.000 0.981 246 V CB 1.365 33.132 31.823 -0.093 0.000 0.990 246 V HN 0.773 nan 8.190 nan 0.000 0.474 247 E N 2.225 122.101 120.200 -0.539 0.000 2.379 247 E HA 0.185 4.535 4.350 -0.000 0.000 0.209 247 E C 0.262 176.706 176.600 -0.261 0.000 1.284 247 E CA 0.095 55.913 56.400 -0.969 0.000 1.333 247 E CB 0.210 29.576 29.700 -0.557 0.000 1.307 247 E HN 0.736 nan 8.360 nan 0.000 0.441 248 T N -1.294 113.291 114.554 0.051 0.000 2.700 248 T HA 0.359 4.709 4.350 -0.000 0.000 0.307 248 T C -1.878 173.084 174.700 0.436 0.000 1.580 248 T CA -0.591 61.680 62.100 0.286 0.000 0.992 248 T CB 1.764 70.758 68.868 0.211 0.000 1.577 248 T HN -0.065 nan 8.240 nan 0.000 0.496 249 V N 0.871 121.050 119.914 0.441 0.000 2.962 249 V HA 1.016 5.136 4.120 -0.000 0.000 0.313 249 V C -0.990 175.366 176.094 0.437 0.000 1.099 249 V CA 0.222 62.849 62.300 0.545 0.000 0.971 249 V CB 1.679 33.784 31.823 0.470 0.000 1.028 249 V HN 1.376 nan 8.190 nan 0.000 0.430 250 A N 3.706 126.726 122.820 0.332 0.000 2.608 250 A HA 0.619 4.939 4.320 -0.000 0.000 0.292 250 A C -0.025 177.134 177.584 -0.709 0.000 1.066 250 A CA 0.015 51.760 52.037 -0.487 0.000 0.676 250 A CB 1.592 20.093 19.000 -0.833 0.000 1.277 250 A HN 0.826 nan 8.150 nan 0.000 0.413 251 K N 0.243 119.911 120.400 -1.220 0.000 2.148 251 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 251 K C 0.497 176.951 176.600 -0.243 0.000 1.050 251 K CA 2.260 58.153 56.287 -0.658 0.000 0.942 251 K CB 0.100 32.281 32.500 -0.531 0.000 0.724 251 K HN 0.682 nan 8.250 nan 0.000 0.446 252 E N -1.500 118.482 120.200 -0.363 0.000 2.372 252 E HA 0.300 4.650 4.350 -0.000 0.000 0.279 252 E C -1.690 174.717 176.600 -0.323 0.000 0.946 252 E CA -0.840 55.479 56.400 -0.135 0.000 0.769 252 E CB 0.824 30.474 29.700 -0.084 0.000 1.230 252 E HN 0.078 nan 8.360 nan 0.000 0.442 253 W N 1.601 122.983 121.300 0.136 0.000 2.992 253 W HA 0.594 5.254 4.660 -0.000 0.000 0.342 253 W C -0.446 176.153 176.519 0.133 0.000 1.176 253 W CA -0.730 56.712 57.345 0.161 0.000 1.118 253 W CB 1.314 30.969 29.460 0.325 0.000 1.457 253 W HN 0.175 nan 8.180 nan 0.000 0.573 254 R N 1.568 122.298 120.500 0.384 0.000 2.628 254 R HA 0.598 4.938 4.340 -0.000 0.000 0.288 254 R C -1.282 175.157 176.300 0.233 0.000 0.980 254 R CA -0.996 55.264 56.100 0.267 0.000 0.891 254 R CB 1.925 32.346 30.300 0.202 0.000 1.188 254 R HN 0.530 nan 8.270 nan 0.000 0.450 255 I N 2.946 123.623 120.570 0.178 0.000 2.377 255 I HA 0.487 4.657 4.170 -0.000 0.000 0.293 255 I C 0.159 176.349 176.117 0.122 0.000 0.987 255 I CA -0.605 60.763 61.300 0.115 0.000 1.185 255 I CB 1.462 39.558 38.000 0.160 0.000 1.341 255 I HN 0.236 nan 8.210 nan 0.000 0.455 256 R N 5.465 126.034 120.500 0.116 0.000 2.651 256 R HA 0.758 5.098 4.340 -0.000 0.000 0.278 256 R C -1.831 174.494 176.300 0.042 0.000 1.010 256 R CA -1.045 55.111 56.100 0.093 0.000 0.896 256 R CB 2.876 33.250 30.300 0.123 0.000 1.211 256 R HN 0.347 nan 8.270 nan 0.000 0.456 257 L N 1.477 122.706 121.223 0.010 0.000 2.562 257 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 257 L C 0.330 177.193 176.870 -0.012 0.000 0.949 257 L CA 0.692 55.524 54.840 -0.013 0.000 0.879 257 L CB 1.794 43.824 42.059 -0.048 0.000 1.278 257 L HN 0.859 nan 8.230 nan 0.000 0.404 258 G N 3.957 112.749 108.800 -0.013 0.000 2.634 258 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.309 258 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.309 258 G C 0.388 175.279 174.900 -0.015 0.000 1.265 258 G CA 0.603 45.694 45.100 -0.015 0.000 0.998 258 G HN 0.653 nan 8.290 nan 0.000 0.551 259 D N 1.780 122.174 120.400 -0.012 0.000 2.342 259 D HA 0.186 4.826 4.640 -0.000 0.000 0.221 259 D C 0.907 177.206 176.300 -0.002 0.000 1.101 259 D CA 0.362 54.356 54.000 -0.010 0.000 0.837 259 D CB 0.098 40.893 40.800 -0.009 0.000 0.938 259 D HN 0.365 nan 8.370 nan 0.000 0.508 260 K N 0.378 120.780 120.400 0.003 0.000 2.174 260 K HA 0.454 4.774 4.320 -0.000 0.000 0.275 260 K C -0.493 176.121 176.600 0.024 0.000 1.015 260 K CA -0.509 55.786 56.287 0.014 0.000 0.933 260 K CB 2.963 35.471 32.500 0.014 0.000 1.025 260 K HN -0.203 nan 8.250 nan 0.000 0.463 261 V N 2.366 122.303 119.914 0.037 0.000 3.012 261 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 261 V C -1.676 174.463 176.094 0.074 0.000 1.166 261 V CA -0.717 61.615 62.300 0.054 0.000 0.974 261 V CB 2.348 34.196 31.823 0.040 0.000 1.040 261 V HN 0.464 nan 8.190 nan 0.000 0.428 262 V N 5.108 125.084 119.914 0.104 0.000 2.569 262 V HA 0.689 4.809 4.120 -0.000 0.000 0.301 262 V C 0.568 176.754 176.094 0.153 0.000 1.044 262 V CA -0.055 62.318 62.300 0.123 0.000 0.874 262 V CB 1.693 33.603 31.823 0.144 0.000 1.002 262 V HN 1.112 nan 8.190 nan 0.000 0.424 263 G N 3.243 112.127 108.800 0.141 0.000 2.370 263 G HA2 0.539 4.499 3.960 -0.000 0.000 0.272 263 G HA3 0.539 4.499 3.960 -0.000 0.000 0.272 263 G C -0.819 174.209 174.900 0.213 0.000 1.208 263 G CA -0.207 44.994 45.100 0.168 0.000 0.856 263 G HN 0.563 nan 8.290 nan 0.000 0.500 264 V N 3.023 123.119 119.914 0.304 0.000 2.531 264 V HA 0.571 4.691 4.120 -0.000 0.000 0.301 264 V C 0.111 176.458 176.094 0.421 0.000 1.034 264 V CA -0.891 61.624 62.300 0.358 0.000 0.865 264 V CB 1.750 33.835 31.823 0.436 0.000 0.995 264 V HN 0.880 nan 8.190 nan 0.000 0.424 265 R N 3.402 124.108 120.500 0.342 0.000 2.670 265 R HA 0.500 4.840 4.340 -0.000 0.000 0.289 265 R C -0.848 175.554 176.300 0.171 0.000 0.965 265 R CA -0.671 55.580 56.100 0.252 0.000 0.899 265 R CB 1.513 31.894 30.300 0.135 0.000 1.173 265 R HN 0.722 nan 8.270 nan 0.000 0.456 266 N N 2.918 121.640 118.700 0.037 0.000 2.457 266 N HA 0.110 4.850 4.740 -0.000 0.000 0.250 266 N C -0.665 174.733 175.510 -0.187 0.000 0.982 266 N CA -0.326 52.507 53.050 -0.361 0.000 0.941 266 N CB 1.064 39.429 38.487 -0.204 0.000 1.120 266 N HN 0.575 nan 8.380 nan 0.000 0.505 267 N N 2.325 120.895 118.700 -0.216 0.000 2.461 267 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 267 N C -0.396 175.097 175.510 -0.027 0.000 1.134 267 N CA 0.346 53.356 53.050 -0.067 0.000 0.878 267 N CB -0.107 38.361 38.487 -0.031 0.000 0.972 267 N HN 0.574 nan 8.380 nan 0.000 0.456 268 N N 0.101 118.772 118.700 -0.049 0.000 2.664 268 N HA 0.033 4.773 4.740 -0.000 0.000 0.287 268 N C -1.522 174.060 175.510 0.120 0.000 1.869 268 N CA -0.490 52.586 53.050 0.042 0.000 0.832 268 N CB -0.336 38.177 38.487 0.044 0.000 1.293 268 N HN -0.122 nan 8.380 nan 0.000 0.498 269 F N 2.286 122.231 119.950 -0.007 0.000 2.502 269 F HA 0.516 5.042 4.527 -0.000 0.000 0.371 269 F C 0.141 176.000 175.800 0.098 0.000 1.083 269 F CA -0.722 57.305 58.000 0.045 0.000 1.174 269 F CB 0.475 39.495 39.000 0.034 0.000 1.096 269 F HN 0.292 nan 8.300 nan 0.000 0.545 270 A N 8.814 131.502 122.820 -0.221 0.000 3.258 270 A HA 0.417 4.737 4.320 -0.000 0.000 0.318 270 A C -2.683 174.711 177.584 -0.317 0.000 0.990 270 A CA -1.338 50.562 52.037 -0.229 0.000 0.885 270 A CB -0.625 18.375 19.000 0.000 0.000 1.090 270 A HN 0.523 nan 8.150 nan 0.000 0.479 271 P HA 0.271 nan 4.420 nan 0.000 0.268 271 P C 1.072 178.260 177.300 -0.186 0.000 1.208 271 P CA 1.902 64.787 63.100 -0.358 0.000 0.777 271 P CB 1.124 32.594 31.700 -0.384 0.000 0.875 272 G N 1.414 110.156 108.800 -0.096 0.000 2.397 272 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.211 272 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.211 272 G C 0.145 174.985 174.900 -0.100 0.000 1.077 272 G CA -0.397 44.650 45.100 -0.089 0.000 0.649 272 G HN 0.644 nan 8.290 nan 0.000 0.511 273 R N 0.970 121.391 120.500 -0.131 0.000 2.528 273 R HA 0.596 4.936 4.340 -0.000 0.000 0.271 273 R C 1.434 177.659 176.300 -0.125 0.000 1.056 273 R CA -0.036 55.942 56.100 -0.203 0.000 1.117 273 R CB 0.030 30.072 30.300 -0.430 0.000 1.085 273 R HN 1.617 nan 8.270 nan 0.000 0.530 274 G N -0.530 108.174 108.800 -0.160 0.000 2.168 274 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 274 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 274 G C 0.350 175.241 174.900 -0.014 0.000 0.977 274 G CA 0.476 45.544 45.100 -0.052 0.000 0.659 274 G HN 0.918 nan 8.290 nan 0.000 0.533 275 A N -0.668 122.138 122.820 -0.023 0.000 2.386 275 A HA 0.748 5.068 4.320 -0.000 0.000 0.248 275 A C 0.702 178.268 177.584 -0.029 0.000 1.082 275 A CA 0.515 52.546 52.037 -0.011 0.000 0.789 275 A CB 0.932 19.929 19.000 -0.004 0.000 1.025 275 A HN 1.960 nan 8.150 nan 0.000 0.490 276 V N -1.567 118.329 119.914 -0.030 0.000 2.735 276 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 276 V C 0.184 176.266 176.094 -0.021 0.000 1.061 276 V CA -0.081 62.198 62.300 -0.036 0.000 0.913 276 V CB 1.588 33.378 31.823 -0.054 0.000 1.005 276 V HN 1.557 nan 8.190 nan 0.000 0.428 277 A N 2.196 125.005 122.820 -0.018 0.000 2.842 277 A HA 0.444 4.764 4.320 -0.000 0.000 0.298 277 A C 1.119 178.699 177.584 -0.007 0.000 1.293 277 A CA 0.453 52.484 52.037 -0.008 0.000 0.959 277 A CB -0.137 18.858 19.000 -0.009 0.000 1.119 277 A HN 0.987 nan 8.150 nan 0.000 0.564 278 T N -1.295 113.252 114.554 -0.010 0.000 3.037 278 T HA 0.334 4.684 4.350 -0.000 0.000 0.252 278 T C 1.579 176.278 174.700 -0.002 0.000 1.073 278 T CA 1.430 63.524 62.100 -0.009 0.000 1.091 278 T CB -0.031 68.826 68.868 -0.019 0.000 0.935 278 T HN 1.430 nan 8.240 nan 0.000 0.488 279 G N 1.612 110.415 108.800 0.005 0.000 2.176 279 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.253 279 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.253 279 G C 0.419 175.331 174.900 0.019 0.000 0.979 279 G CA 0.845 45.955 45.100 0.015 0.000 0.641 279 G HN 0.936 nan 8.290 nan 0.000 0.530 280 T N -4.047 110.510 114.554 0.006 0.000 2.831 280 T HA 0.808 5.158 4.350 -0.000 0.000 0.287 280 T C 1.339 176.022 174.700 -0.028 0.000 1.070 280 T CA 0.529 62.633 62.100 0.007 0.000 1.010 280 T CB 1.449 70.317 68.868 0.002 0.000 1.264 280 T HN 1.429 nan 8.240 nan 0.000 0.532 281 A N 0.553 123.348 122.820 -0.040 0.000 2.172 281 A HA 0.335 4.655 4.320 -0.000 0.000 0.216 281 A C 1.363 178.844 177.584 -0.172 0.000 1.154 281 A CA 0.916 52.836 52.037 -0.196 0.000 0.701 281 A CB -0.815 18.077 19.000 -0.180 0.000 0.789 281 A HN 0.969 nan 8.150 nan 0.000 0.465 282 S N -1.144 114.507 115.700 -0.082 0.000 2.549 282 S HA 0.533 5.003 4.470 -0.000 0.000 0.297 282 S C -2.212 172.357 174.600 -0.052 0.000 1.115 282 S CA -1.605 56.559 58.200 -0.061 0.000 1.059 282 S CB 1.513 64.696 63.200 -0.027 0.000 1.046 282 S HN 0.032 nan 8.310 nan 0.000 0.506 283 P HA 0.129 nan 4.420 nan 0.000 0.233 283 P C -0.022 177.263 177.300 -0.026 0.000 1.167 283 P CA 0.701 63.778 63.100 -0.039 0.000 0.770 283 P CB 0.112 31.788 31.700 -0.041 0.000 0.837 284 D N -1.529 118.859 120.400 -0.020 0.000 2.407 284 D HA 0.098 4.738 4.640 -0.000 0.000 0.208 284 D C 0.279 176.574 176.300 -0.009 0.000 1.083 284 D CA 0.387 54.380 54.000 -0.012 0.000 0.844 284 D CB 0.940 41.735 40.800 -0.008 0.000 0.967 284 D HN 0.029 nan 8.370 nan 0.000 0.506 285 V N 1.518 121.426 119.914 -0.010 0.000 2.680 285 V HA 0.474 4.594 4.120 -0.000 0.000 0.309 285 V C -0.040 176.050 176.094 -0.006 0.000 1.052 285 V CA -1.053 61.243 62.300 -0.005 0.000 0.908 285 V CB 2.728 34.550 31.823 -0.002 0.000 1.001 285 V HN 0.031 nan 8.190 nan 0.000 0.431 286 R N 3.090 123.589 120.500 -0.003 0.000 2.750 286 R HA 0.707 5.047 4.340 -0.000 0.000 0.281 286 R C -0.662 175.640 176.300 0.002 0.000 0.972 286 R CA -0.948 55.151 56.100 -0.002 0.000 0.912 286 R CB 2.201 32.500 30.300 -0.003 0.000 1.187 286 R HN 0.667 nan 8.270 nan 0.000 0.464 287 R N 2.497 123.000 120.500 0.005 0.000 2.265 287 R HA 0.342 4.682 4.340 -0.000 0.000 0.314 287 R C -1.201 175.103 176.300 0.007 0.000 1.053 287 R CA -0.409 55.696 56.100 0.008 0.000 0.931 287 R CB 1.184 31.492 30.300 0.013 0.000 1.024 287 R HN 0.492 nan 8.270 nan 0.000 0.457 288 V N 4.507 124.425 119.914 0.007 0.000 2.604 288 V HA 0.192 4.312 4.120 -0.000 0.000 0.305 288 V C -0.324 175.774 176.094 0.006 0.000 1.043 288 V CA -0.791 61.512 62.300 0.005 0.000 0.888 288 V CB 1.758 33.584 31.823 0.004 0.000 0.995 288 V HN 0.757 nan 8.190 nan 0.000 0.429 289 Q N 3.538 123.342 119.800 0.006 0.000 2.323 289 Q HA 0.431 4.771 4.340 -0.000 0.000 0.257 289 Q C -0.102 175.901 176.000 0.005 0.000 1.022 289 Q CA -0.267 55.540 55.803 0.006 0.000 0.919 289 Q CB 1.094 29.836 28.738 0.007 0.000 1.220 289 Q HN 0.785 nan 8.270 nan 0.000 0.427 290 I N 0.000 120.573 120.570 0.005 0.000 2.984 290 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 290 I CA 0.000 61.303 61.300 0.004 0.000 1.566 290 I CB 0.000 38.002 38.000 0.004 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494