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_Z 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 0.000 177.586 177.584 0.003 0.000 1.274 161 A CA 0.000 52.038 52.037 0.003 0.000 0.836 161 A CB 0.000 19.002 19.000 0.003 0.000 0.831 162 A N -0.008 122.813 122.820 0.003 0.000 1.970 162 A HA 0.109 4.429 4.320 0.000 0.000 0.216 162 A C 1.293 178.878 177.584 0.003 0.000 1.170 162 A CA 2.282 54.321 52.037 0.003 0.000 0.645 162 A CB -0.657 18.345 19.000 0.003 0.000 0.816 162 A HN 1.031 nan 8.150 nan 0.000 0.447 163 D N -0.356 120.046 120.400 0.003 0.000 2.234 163 D HA -0.072 4.568 4.640 0.000 0.000 0.205 163 D C 1.628 177.930 176.300 0.004 0.000 0.962 163 D CA 1.198 55.200 54.000 0.003 0.000 0.855 163 D CB -0.253 40.549 40.800 0.003 0.000 0.951 163 D HN 0.282 nan 8.370 nan 0.000 0.500 164 K N 0.618 121.020 120.400 0.003 0.000 2.062 164 K HA 0.032 4.352 4.320 0.000 0.000 0.205 164 K C 1.975 178.577 176.600 0.004 0.000 1.051 164 K CA 0.952 57.241 56.287 0.003 0.000 0.941 164 K CB -0.066 32.436 32.500 0.003 0.000 0.719 164 K HN -0.007 nan 8.250 nan 0.000 0.440 165 K N 0.053 120.455 120.400 0.003 0.000 2.152 165 K HA -0.152 4.168 4.320 0.000 0.000 0.206 165 K C 2.128 178.731 176.600 0.004 0.000 1.048 165 K CA 1.439 57.728 56.287 0.003 0.000 0.933 165 K CB -0.009 32.493 32.500 0.003 0.000 0.721 165 K HN 0.016 nan 8.250 nan 0.000 0.447 166 R N 0.539 121.041 120.500 0.004 0.000 2.075 166 R HA -0.002 4.338 4.340 0.000 0.000 0.226 166 R C 2.296 178.599 176.300 0.005 0.000 1.114 166 R CA 1.079 57.182 56.100 0.004 0.000 0.972 166 R CB -0.167 30.136 30.300 0.004 0.000 0.869 166 R HN 0.296 nan 8.270 nan 0.000 0.437 167 I N 0.402 120.976 120.570 0.005 0.000 2.202 167 I HA -0.222 3.948 4.170 0.000 0.000 0.242 167 I C 1.247 177.368 176.117 0.006 0.000 1.091 167 I CA 1.779 63.083 61.300 0.006 0.000 1.368 167 I CB -0.370 37.633 38.000 0.006 0.000 1.058 167 I HN 0.199 nan 8.210 nan 0.000 0.410 168 T N 1.298 115.856 114.554 0.005 0.000 2.720 168 T HA -0.210 4.140 4.350 0.000 0.000 0.268 168 T C 1.902 176.606 174.700 0.006 0.000 1.037 168 T CA 1.433 63.537 62.100 0.005 0.000 1.144 168 T CB -0.220 68.651 68.868 0.004 0.000 0.864 168 T HN 0.439 nan 8.240 nan 0.000 0.444 169 Q N 0.704 120.507 119.800 0.005 0.000 2.084 169 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 169 Q C 2.372 178.376 176.000 0.007 0.000 0.978 169 Q CA 1.350 57.156 55.803 0.005 0.000 0.844 169 Q CB -0.152 28.588 28.738 0.003 0.000 0.898 169 Q HN 0.520 nan 8.270 nan 0.000 0.426 170 K N 0.373 120.778 120.400 0.009 0.000 2.025 170 K HA -0.052 4.269 4.320 0.000 0.000 0.207 170 K C 2.244 178.853 176.600 0.016 0.000 1.049 170 K CA 0.512 56.807 56.287 0.013 0.000 0.933 170 K CB -0.179 32.328 32.500 0.013 0.000 0.714 170 K HN 0.120 nan 8.250 nan 0.000 0.438 171 L N 1.522 122.754 121.223 0.014 0.000 2.013 171 L HA -0.289 4.051 4.340 0.000 0.000 0.212 171 L C 2.567 179.447 176.870 0.017 0.000 1.073 171 L CA 1.610 56.458 54.840 0.014 0.000 0.753 171 L CB -0.187 41.878 42.059 0.010 0.000 0.890 171 L HN 0.151 nan 8.230 nan 0.000 0.432 172 K N -0.477 119.931 120.400 0.014 0.000 2.025 172 K HA -0.262 4.058 4.320 0.000 0.000 0.207 172 K C 2.066 178.681 176.600 0.026 0.000 1.049 172 K CA 1.488 57.785 56.287 0.016 0.000 0.933 172 K CB -0.098 32.408 32.500 0.011 0.000 0.714 172 K HN 0.213 nan 8.250 nan 0.000 0.438 173 Q N 0.067 119.881 119.800 0.023 0.000 2.522 173 Q HA -0.087 4.253 4.340 0.000 0.000 0.216 173 Q C -0.485 175.545 176.000 0.050 0.000 0.986 173 Q CA 1.284 57.105 55.803 0.029 0.000 0.901 173 Q CB 0.115 28.865 28.738 0.020 0.000 0.954 173 Q HN 0.205 nan 8.270 nan 0.000 0.502 174 T N -0.093 114.490 114.554 0.048 0.000 3.332 174 T HA 0.667 5.017 4.350 0.000 0.000 0.385 174 T C -0.909 173.825 174.700 0.056 0.000 1.695 174 T CA -0.110 62.028 62.100 0.063 0.000 1.397 174 T CB 1.053 69.956 68.868 0.058 0.000 1.100 174 T HN 0.097 nan 8.240 nan 0.000 0.669 175 A N 1.855 124.717 122.820 0.069 0.000 2.547 175 A HA 0.625 4.945 4.320 0.000 0.000 0.279 175 A C -0.735 176.925 177.584 0.126 0.000 1.088 175 A CA -0.647 51.428 52.037 0.063 0.000 0.796 175 A CB 0.589 19.586 19.000 -0.005 0.000 1.308 175 A HN 0.576 nan 8.150 nan 0.000 0.415 176 F N 2.877 122.823 119.950 -0.006 0.000 2.837 176 F HA 0.589 5.116 4.527 0.000 0.000 0.298 176 F C 0.800 176.591 175.800 -0.015 0.000 1.161 176 F CA -0.662 57.325 58.000 -0.022 0.000 1.353 176 F CB -0.148 38.859 39.000 0.013 0.000 0.951 176 F HN 0.677 nan 8.300 nan 0.000 0.508 177 A N 0.744 123.518 122.820 -0.076 0.000 2.445 177 A HA 0.622 4.942 4.320 0.000 0.000 0.242 177 A C 0.756 178.235 177.584 -0.175 0.000 1.075 177 A CA 0.735 52.713 52.037 -0.099 0.000 0.777 177 A CB -0.507 18.466 19.000 -0.044 0.000 1.013 177 A HN 1.188 nan 8.150 nan 0.000 0.493 178 G N -0.777 107.942 108.800 -0.135 0.000 2.357 178 G HA2 0.533 4.493 3.960 0.000 0.000 0.643 178 G HA3 0.533 4.493 3.960 0.000 0.000 0.643 178 G C -0.099 174.757 174.900 -0.073 0.000 1.358 178 G CA -0.225 44.817 45.100 -0.097 0.000 0.986 178 G HN 2.227 nan 8.290 nan 0.000 0.620 179 A N 0.706 123.521 122.820 -0.008 0.000 2.603 179 A HA 0.442 4.762 4.320 0.000 0.000 0.235 179 A C 0.661 178.289 177.584 0.073 0.000 1.035 179 A CA 0.869 52.938 52.037 0.053 0.000 0.755 179 A CB 0.080 19.117 19.000 0.062 0.000 0.954 179 A HN 0.716 nan 8.150 nan 0.000 0.511 180 K N 1.148 121.546 120.400 -0.003 0.000 2.221 180 K HA 0.464 4.784 4.320 0.000 0.000 0.243 180 K C -0.609 175.800 176.600 -0.319 0.000 0.968 180 K CA -0.775 55.375 56.287 -0.228 0.000 0.846 180 K CB 1.584 33.904 32.500 -0.300 0.000 1.141 180 K HN 0.805 nan 8.250 nan 0.000 0.434 181 N N 0.437 118.826 118.700 -0.517 0.000 2.295 181 N HA 0.266 5.006 4.740 0.000 0.000 0.293 181 N C -1.185 174.158 175.510 -0.278 0.000 1.040 181 N CA -0.301 52.533 53.050 -0.361 0.000 0.840 181 N CB 0.753 38.973 38.487 -0.445 0.000 1.468 181 N HN 0.498 nan 8.380 nan 0.000 0.478 182 Y N 0.425 120.837 120.300 0.186 0.000 2.588 182 Y HA 0.306 4.856 4.550 0.000 0.000 0.247 182 Y C 0.244 176.296 175.900 0.253 0.000 1.157 182 Y CA -0.401 57.847 58.100 0.246 0.000 1.215 182 Y CB 0.687 39.205 38.460 0.096 0.000 1.245 182 Y HN 0.448 nan 8.280 nan 0.000 0.534 183 Q N 1.321 121.256 119.800 0.224 0.000 3.159 183 Q HA 0.120 4.460 4.340 0.000 0.000 0.280 183 Q C -1.385 174.579 176.000 -0.060 0.000 1.403 183 Q CA 0.119 55.969 55.803 0.080 0.000 0.957 183 Q CB -0.258 28.487 28.738 0.012 0.000 1.729 183 Q HN 0.393 nan 8.270 nan 0.000 0.551 184 Y N -0.576 119.779 120.300 0.093 0.000 2.409 184 Y HA 0.425 4.975 4.550 0.000 0.000 0.343 184 Y C 0.326 176.267 175.900 0.068 0.000 0.973 184 Y CA -1.016 57.129 58.100 0.075 0.000 1.064 184 Y CB 1.447 39.929 38.460 0.037 0.000 1.207 184 Y HN 0.116 nan 8.280 nan 0.000 0.452 188 E N 1.101 121.332 120.200 0.051 0.000 2.279 188 E HA 0.426 4.776 4.350 0.000 0.000 0.252 188 E C -1.489 175.133 176.600 0.037 0.000 0.894 188 E CA -0.211 56.215 56.400 0.043 0.000 0.785 188 E CB 1.655 31.376 29.700 0.036 0.000 1.237 188 E HN 0.692 nan 8.360 nan 0.000 0.418 189 Q N 4.167 123.989 119.800 0.037 0.000 2.304 189 Q HA 0.327 4.667 4.340 0.000 0.000 0.270 189 Q C -1.866 174.151 176.000 0.028 0.000 1.035 189 Q CA -1.872 53.949 55.803 0.031 0.000 0.781 189 Q CB 2.401 31.159 28.738 0.033 0.000 1.261 189 Q HN 0.141 nan 8.270 nan 0.000 0.444 190 P HA -0.199 nan 4.420 nan 0.000 0.216 190 P C -0.398 176.914 177.300 0.020 0.000 1.150 190 P CA 1.239 64.351 63.100 0.020 0.000 0.837 190 P CB 0.331 32.040 31.700 0.015 0.000 0.786 194 S N 1.624 117.348 115.700 0.039 0.000 2.555 194 S HA -0.021 4.449 4.470 0.000 0.000 0.230 194 S C 1.625 176.249 174.600 0.041 0.000 0.978 194 S CA 0.958 59.178 58.200 0.033 0.000 0.934 194 S CB -0.433 62.776 63.200 0.015 0.000 0.766 194 S HN 0.517 nan 8.310 nan 0.000 0.533 195 I N -2.673 117.934 120.570 0.062 0.000 4.050 195 I HA 0.405 4.575 4.170 0.000 0.000 0.327 195 I C 0.004 176.256 176.117 0.224 0.000 1.473 195 I CA -0.788 60.563 61.300 0.084 0.000 1.124 195 I CB 0.007 38.022 38.000 0.025 0.000 1.129 195 I HN -0.021 nan 8.210 nan 0.000 0.428 196 Q N 3.550 123.462 119.800 0.187 0.000 2.392 196 Q HA 0.332 4.672 4.340 0.000 0.000 0.262 196 Q C -2.183 173.946 176.000 0.216 0.000 1.003 196 Q CA -1.480 54.433 55.803 0.183 0.000 0.888 196 Q CB 0.645 29.436 28.738 0.089 0.000 1.260 196 Q HN 0.220 nan 8.270 nan 0.000 0.435 197 P HA 0.065 nan 4.420 nan 0.000 0.282 197 P C -0.195 176.961 177.300 -0.241 0.000 1.259 197 P CA -0.257 62.641 63.100 -0.336 0.000 0.826 197 P CB 1.163 32.582 31.700 -0.469 0.000 1.064 198 V N 0.831 120.550 119.914 -0.325 0.000 2.500 198 V HA 0.012 4.133 4.120 0.000 0.000 0.243 198 V C 0.565 176.305 176.094 -0.591 0.000 1.039 198 V CA 1.467 63.520 62.300 -0.411 0.000 1.053 198 V CB -1.076 30.497 31.823 -0.415 0.000 0.695 198 V HN 0.628 nan 8.190 nan 0.000 0.463 199 H N -2.287 116.670 119.070 -0.189 0.000 2.895 199 H HA 0.723 5.280 4.556 0.000 0.000 0.373 199 H C -1.301 173.940 175.328 -0.146 0.000 1.174 199 H CA -0.638 55.323 56.048 -0.145 0.000 1.144 199 H CB 2.463 32.090 29.762 -0.225 0.000 1.793 199 H HN -0.064 nan 8.280 nan 0.000 0.551 200 V N 2.335 122.229 119.914 -0.033 0.000 2.623 200 V HA 0.402 4.522 4.120 0.000 0.000 0.304 200 V C -1.342 174.570 176.094 -0.304 0.000 1.054 200 V CA -0.757 61.238 62.300 -0.509 0.000 0.882 200 V CB 1.109 32.283 31.823 -1.082 0.000 1.002 200 V HN 0.909 nan 8.190 nan 0.000 0.424 201 W N 3.964 124.844 121.300 -0.700 0.000 3.005 201 W HA 0.817 5.477 4.660 0.000 0.000 0.343 201 W C -1.673 174.758 176.519 -0.148 0.000 1.243 201 W CA -0.708 56.444 57.345 -0.322 0.000 1.186 201 W CB 1.313 30.728 29.460 -0.076 0.000 1.453 201 W HN 0.671 nan 8.180 nan 0.000 0.575 202 D N -0.951 119.444 120.400 -0.009 0.000 2.626 202 D HA 0.319 4.959 4.640 0.000 0.000 0.278 202 D C -0.641 175.478 176.300 -0.301 0.000 1.211 202 D CA -0.752 53.209 54.000 -0.066 0.000 0.903 202 D CB 1.523 42.331 40.800 0.013 0.000 1.408 202 D HN 0.336 nan 8.370 nan 0.000 0.454 203 N N -1.389 117.105 118.700 -0.345 0.000 2.205 203 N HA 0.077 4.817 4.740 0.000 0.000 0.201 203 N C -0.457 174.991 175.510 -0.103 0.000 1.128 203 N CA -0.303 52.473 53.050 -0.457 0.000 0.867 203 N CB -0.404 37.847 38.487 -0.394 0.000 0.996 203 N HN 0.574 nan 8.380 nan 0.000 0.503 204 Y N -1.381 118.903 120.300 -0.026 0.000 4.899 204 Y HA -0.378 4.172 4.550 0.000 0.000 0.241 204 Y C 1.582 177.513 175.900 0.053 0.000 0.976 204 Y CA 1.209 59.320 58.100 0.019 0.000 1.952 204 Y CB -1.149 37.284 38.460 -0.044 0.000 1.496 204 Y HN 0.137 nan 8.280 nan 0.000 0.545 205 R N -1.598 118.997 120.500 0.158 0.000 2.610 205 R HA 0.357 4.697 4.340 0.000 0.000 0.171 205 R C 0.064 176.669 176.300 0.508 0.000 0.892 205 R CA 0.139 56.354 56.100 0.190 0.000 1.086 205 R CB 0.538 30.788 30.300 -0.084 0.000 1.320 205 R HN 0.090 nan 8.270 nan 0.000 0.582 206 F N 0.759 120.809 119.950 0.166 0.000 2.523 206 F HA 0.442 4.969 4.527 0.000 0.000 0.329 206 F C -0.174 175.709 175.800 0.139 0.000 1.061 206 F CA -1.061 57.041 58.000 0.171 0.000 0.967 206 F CB 2.495 41.619 39.000 0.206 0.000 1.218 206 F HN -0.171 nan 8.300 nan 0.000 0.480 207 T N 2.129 116.756 114.554 0.120 0.000 2.848 207 T HA 0.390 4.740 4.350 0.000 0.000 0.285 207 T C -0.493 173.932 174.700 -0.457 0.000 0.995 207 T CA -0.759 61.241 62.100 -0.167 0.000 0.970 207 T CB 1.519 70.250 68.868 -0.228 0.000 0.976 207 T HN 0.419 nan 8.240 nan 0.000 0.441 208 R N 1.705 121.715 120.500 -0.816 0.000 2.407 208 R HA 0.548 4.888 4.340 0.000 0.000 0.303 208 R C -1.163 174.635 176.300 -0.836 0.000 0.981 208 R CA -0.585 54.954 56.100 -0.934 0.000 0.905 208 R CB 0.970 30.262 30.300 -1.681 0.000 1.099 208 R HN 0.447 nan 8.270 nan 0.000 0.459 209 F N 1.318 120.960 119.950 -0.514 0.000 2.427 209 F HA 0.252 4.780 4.527 0.000 0.000 0.348 209 F C 0.361 175.912 175.800 -0.417 0.000 1.125 209 F CA -0.659 57.071 58.000 -0.450 0.000 0.989 209 F CB 1.610 40.403 39.000 -0.345 0.000 1.165 209 F HN 0.398 nan 8.300 nan 0.000 0.442 210 E N 3.949 123.979 120.200 -0.282 0.000 2.166 210 E HA 0.543 4.893 4.350 0.000 0.000 0.275 210 E C -1.488 174.802 176.600 -0.518 0.000 0.941 210 E CA -0.407 55.892 56.400 -0.169 0.000 0.784 210 E CB 1.039 30.851 29.700 0.188 0.000 1.115 210 E HN 0.401 nan 8.360 nan 0.000 0.399 211 F N 3.396 123.380 119.950 0.056 0.000 2.541 211 F HA 0.453 4.980 4.527 0.000 0.000 0.331 211 F C -1.934 173.873 175.800 0.011 0.000 1.057 211 F CA -2.464 55.549 58.000 0.021 0.000 0.975 211 F CB 1.046 40.052 39.000 0.011 0.000 1.246 211 F HN 0.375 nan 8.300 nan 0.000 0.484 212 P HA 0.024 nan 4.420 nan 0.000 0.265 212 P C 0.109 177.466 177.300 0.095 0.000 1.193 212 P CA 0.393 63.546 63.100 0.089 0.000 0.765 212 P CB 0.680 32.422 31.700 0.069 0.000 0.823 213 A N 4.261 127.120 122.820 0.065 0.000 1.929 213 A HA -0.280 4.040 4.320 0.000 0.000 0.221 213 A C 1.568 179.180 177.584 0.047 0.000 1.211 213 A CA 2.120 54.191 52.037 0.056 0.000 0.657 213 A CB -0.965 18.059 19.000 0.040 0.000 0.827 213 A HN 0.595 nan 8.150 nan 0.000 0.462 214 N N -0.632 118.090 118.700 0.037 0.000 2.214 214 N HA 0.357 5.098 4.740 0.000 0.000 0.214 214 N C 0.135 175.656 175.510 0.019 0.000 1.132 214 N CA 0.672 53.736 53.050 0.023 0.000 0.856 214 N CB 0.220 38.717 38.487 0.016 0.000 1.020 214 N HN 0.525 nan 8.380 nan 0.000 0.509 215 A N 0.818 123.658 122.820 0.034 0.000 2.351 215 A HA 0.204 4.524 4.320 0.000 0.000 0.257 215 A C 0.351 177.920 177.584 -0.026 0.000 1.087 215 A CA -0.329 51.718 52.037 0.017 0.000 0.798 215 A CB 0.529 19.561 19.000 0.054 0.000 1.033 215 A HN 0.216 nan 8.150 nan 0.000 0.488 216 E N 0.697 120.864 120.200 -0.055 0.000 2.414 216 E HA 0.118 4.468 4.350 0.000 0.000 0.263 216 E C -0.716 175.770 176.600 -0.190 0.000 1.000 216 E CA -0.029 56.314 56.400 -0.094 0.000 0.914 216 E CB 0.514 30.166 29.700 -0.082 0.000 0.948 216 E HN 0.478 nan 8.360 nan 0.000 0.444 217 L N 5.803 126.899 121.223 -0.212 0.000 2.369 217 L HA 0.182 4.522 4.340 0.000 0.000 0.279 217 L C -1.454 175.195 176.870 -0.369 0.000 1.108 217 L CA -1.501 53.123 54.840 -0.359 0.000 0.852 217 L CB 0.185 42.106 42.059 -0.230 0.000 1.169 217 L HN 0.408 nan 8.230 nan 0.000 0.452 218 P HA 0.165 nan 4.420 nan 0.000 0.297 218 P C -1.164 175.950 177.300 -0.309 0.000 1.303 218 P CA -0.576 62.315 63.100 -0.349 0.000 0.753 218 P CB 1.028 32.513 31.700 -0.359 0.000 1.281 219 Q N -0.482 119.207 119.800 -0.185 0.000 2.301 219 Q HA 0.530 4.871 4.340 0.000 0.000 0.267 219 Q C -1.280 174.545 176.000 -0.292 0.000 1.035 219 Q CA -0.915 54.758 55.803 -0.216 0.000 0.856 219 Q CB 1.458 30.151 28.738 -0.075 0.000 1.337 219 Q HN 0.332 nan 8.270 nan 0.000 0.450 220 V N 1.867 121.450 119.914 -0.551 0.000 2.604 220 V HA 0.715 4.835 4.120 0.000 0.000 0.305 220 V C -1.653 174.027 176.094 -0.690 0.000 1.043 220 V CA -0.322 61.654 62.300 -0.539 0.000 0.888 220 V CB 1.106 32.465 31.823 -0.772 0.000 0.995 220 V HN 0.821 nan 8.190 nan 0.000 0.429 224 S N 3.475 119.061 115.700 -0.190 0.000 2.608 224 S HA 0.535 5.005 4.470 0.000 0.000 0.261 224 S C 1.617 176.147 174.600 -0.118 0.000 1.314 224 S CA 0.651 58.760 58.200 -0.152 0.000 0.992 224 S CB 1.383 64.531 63.200 -0.087 0.000 0.935 224 S HN 0.763 nan 8.310 nan 0.000 0.564 225 A N 1.630 124.409 122.820 -0.067 0.000 2.076 225 A HA -0.062 4.259 4.320 0.000 0.000 0.220 225 A C 2.302 179.874 177.584 -0.019 0.000 1.160 225 A CA 2.117 54.142 52.037 -0.020 0.000 0.653 225 A CB -1.276 17.740 19.000 0.027 0.000 0.801 225 A HN 1.230 nan 8.150 nan 0.000 0.455 226 S N -2.298 113.386 115.700 -0.027 0.000 2.522 226 S HA 0.340 4.810 4.470 0.000 0.000 0.227 226 S C 1.547 176.131 174.600 -0.027 0.000 0.986 226 S CA 1.139 59.327 58.200 -0.020 0.000 0.929 226 S CB -0.245 62.943 63.200 -0.020 0.000 0.769 226 S HN 1.890 nan 8.310 nan 0.000 0.529 227 G N 0.934 109.708 108.800 -0.043 0.000 2.213 227 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 227 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 227 G C -0.022 174.848 174.900 -0.050 0.000 0.991 227 G CA 0.090 45.163 45.100 -0.045 0.000 0.629 227 G HN 0.582 nan 8.290 nan 0.000 0.517 228 K N 1.026 121.397 120.400 -0.049 0.000 2.144 228 K HA 0.432 4.752 4.320 0.000 0.000 0.270 228 K C 0.188 176.753 176.600 -0.058 0.000 1.005 228 K CA -0.599 55.660 56.287 -0.047 0.000 0.932 228 K CB 1.645 34.123 32.500 -0.037 0.000 1.021 228 K HN 0.358 nan 8.250 nan 0.000 0.462 229 E N 1.473 121.641 120.200 -0.053 0.000 2.376 229 E HA 0.017 4.367 4.350 0.000 0.000 0.266 229 E C -0.965 175.623 176.600 -0.020 0.000 1.009 229 E CA 0.363 56.737 56.400 -0.043 0.000 0.902 229 E CB 0.655 30.322 29.700 -0.054 0.000 0.972 229 E HN 0.365 nan 8.360 nan 0.000 0.439 230 T N 4.339 118.907 114.554 0.022 0.000 2.912 230 T HA 0.251 4.601 4.350 0.000 0.000 0.299 230 T C -1.058 173.746 174.700 0.174 0.000 1.052 230 T CA -0.751 61.381 62.100 0.053 0.000 0.996 230 T CB 1.009 69.870 68.868 -0.012 0.000 1.070 230 T HN 0.389 nan 8.240 nan 0.000 0.465 231 L N 6.251 127.591 121.223 0.196 0.000 2.325 231 L HA 0.479 4.819 4.340 0.000 0.000 0.284 231 L C -2.005 174.898 176.870 0.054 0.000 1.089 231 L CA -1.228 53.733 54.840 0.202 0.000 0.836 231 L CB -0.154 42.027 42.059 0.204 0.000 1.184 231 L HN 0.404 nan 8.230 nan 0.000 0.444 232 P HA 0.365 nan 4.420 nan 0.000 0.297 232 P C -1.245 176.037 177.300 -0.032 0.000 1.307 232 P CA -0.682 62.421 63.100 0.005 0.000 0.773 232 P CB 0.815 32.552 31.700 0.062 0.000 1.265 233 N N -0.563 118.117 118.700 -0.033 0.000 2.443 233 N HA 0.460 5.200 4.740 0.000 0.000 0.295 233 N C -0.436 175.001 175.510 -0.123 0.000 1.076 233 N CA -0.171 52.843 53.050 -0.060 0.000 0.919 233 N CB 1.429 39.898 38.487 -0.031 0.000 1.176 233 N HN 0.547 nan 8.380 nan 0.000 0.487 234 S N -0.183 115.432 115.700 -0.141 0.000 2.565 234 S HA 0.483 4.953 4.470 0.000 0.000 0.269 234 S C -1.294 173.200 174.600 -0.176 0.000 1.153 234 S CA -0.981 57.065 58.200 -0.257 0.000 0.835 234 S CB 2.133 65.160 63.200 -0.288 0.000 1.122 234 S HN 0.649 nan 8.310 nan 0.000 0.462 235 H N -0.627 118.354 119.070 -0.148 0.000 2.834 235 H HA 0.804 5.360 4.556 0.000 0.000 0.369 235 H C -0.364 174.907 175.328 -0.094 0.000 1.174 235 H CA -0.981 55.007 56.048 -0.100 0.000 1.165 235 H CB 1.119 30.834 29.762 -0.077 0.000 1.820 235 H HN 0.852 nan 8.280 nan 0.000 0.558 236 V N 0.299 120.239 119.914 0.044 0.000 2.567 236 V HA 0.594 4.715 4.120 0.000 0.000 0.289 236 V C 0.574 176.715 176.094 0.079 0.000 1.049 236 V CA -0.628 61.677 62.300 0.009 0.000 0.969 236 V CB 0.684 32.508 31.823 0.003 0.000 0.995 236 V HN 0.733 nan 8.190 nan 0.000 0.471 237 V N 1.074 121.011 119.914 0.038 0.000 2.960 237 V HA 1.120 5.240 4.120 0.000 0.000 0.315 237 V C 0.241 176.356 176.094 0.035 0.000 1.087 237 V CA -0.084 62.247 62.300 0.052 0.000 0.982 237 V CB 1.016 32.862 31.823 0.038 0.000 1.039 237 V HN 2.649 nan 8.190 nan 0.000 0.437 238 G N 1.537 110.362 108.800 0.042 0.000 2.674 238 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 238 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 238 G C -0.160 174.764 174.900 0.040 0.000 1.195 238 G CA 0.037 45.164 45.100 0.046 0.000 0.776 238 G HN 1.035 nan 8.290 nan 0.000 0.654 239 E N 0.158 120.381 120.200 0.038 0.000 2.219 239 E HA -0.161 4.189 4.350 0.000 0.000 0.198 239 E C 1.722 178.340 176.600 0.030 0.000 0.998 239 E CA 1.384 57.803 56.400 0.031 0.000 0.818 239 E CB 0.036 29.754 29.700 0.030 0.000 0.741 239 E HN 0.417 nan 8.360 nan 0.000 0.477 240 N N 0.058 118.780 118.700 0.037 0.000 2.236 240 N HA 0.089 4.829 4.740 0.000 0.000 0.196 240 N C -0.360 175.173 175.510 0.037 0.000 1.114 240 N CA 0.082 53.154 53.050 0.036 0.000 0.859 240 N CB 0.607 39.120 38.487 0.042 0.000 0.982 240 N HN 0.008 nan 8.380 nan 0.000 0.493 241 R N 0.217 120.739 120.500 0.037 0.000 3.641 241 R HA -0.206 4.134 4.340 0.000 0.000 0.286 241 R C -0.009 176.320 176.300 0.047 0.000 1.153 241 R CA 1.118 57.237 56.100 0.032 0.000 0.775 241 R CB -2.476 27.834 30.300 0.017 0.000 1.215 241 R HN 0.639 nan 8.270 nan 0.000 0.474 242 N N -0.628 118.118 118.700 0.076 0.000 2.187 242 N HA 0.203 4.943 4.740 0.000 0.000 0.212 242 N C -0.006 175.624 175.510 0.199 0.000 1.152 242 N CA -0.457 52.675 53.050 0.136 0.000 0.872 242 N CB 0.743 39.312 38.487 0.136 0.000 1.025 242 N HN 0.155 nan 8.380 nan 0.000 0.514 243 I N 1.452 122.090 120.570 0.113 0.000 2.406 243 I HA 0.350 4.520 4.170 0.000 0.000 0.290 243 I C -0.618 175.499 176.117 -0.000 0.000 0.999 243 I CA -0.893 60.446 61.300 0.065 0.000 1.124 243 I CB 2.117 40.115 38.000 -0.004 0.000 1.289 243 I HN 0.034 nan 8.210 nan 0.000 0.441 244 I N 5.778 126.357 120.570 0.014 0.000 2.315 244 I HA 0.217 4.387 4.170 0.000 0.000 0.291 244 I C 0.162 176.132 176.117 -0.246 0.000 1.006 244 I CA -0.281 60.960 61.300 -0.097 0.000 1.265 244 I CB 1.197 39.165 38.000 -0.052 0.000 1.387 244 I HN 0.608 nan 8.210 nan 0.000 0.475 245 E N 6.670 126.604 120.200 -0.443 0.000 2.035 245 E HA 0.335 4.685 4.350 0.000 0.000 0.271 245 E C -1.121 175.081 176.600 -0.663 0.000 0.953 245 E CA -0.606 55.440 56.400 -0.591 0.000 0.777 245 E CB 1.042 30.333 29.700 -0.682 0.000 1.104 245 E HN 0.360 nan 8.360 nan 0.000 0.408 246 V N 4.519 124.177 119.914 -0.427 0.000 2.583 246 V HA 0.038 4.158 4.120 0.000 0.000 0.287 246 V C 0.633 176.446 176.094 -0.467 0.000 1.051 246 V CA -0.128 61.968 62.300 -0.340 0.000 1.010 246 V CB 1.335 33.085 31.823 -0.122 0.000 0.988 246 V HN 0.767 nan 8.190 nan 0.000 0.478 247 E N 2.140 122.021 120.200 -0.531 0.000 2.330 247 E HA 0.234 4.584 4.350 0.000 0.000 0.210 247 E C 0.201 176.692 176.600 -0.181 0.000 1.256 247 E CA 0.079 55.935 56.400 -0.907 0.000 1.346 247 E CB 0.269 29.633 29.700 -0.561 0.000 1.308 247 E HN 0.739 nan 8.360 nan 0.000 0.441 248 T N -1.201 113.409 114.554 0.093 0.000 2.700 248 T HA 0.330 4.680 4.350 0.000 0.000 0.307 248 T C -1.893 173.084 174.700 0.462 0.000 1.580 248 T CA -0.589 61.701 62.100 0.315 0.000 0.992 248 T CB 1.732 70.741 68.868 0.235 0.000 1.577 248 T HN -0.053 nan 8.240 nan 0.000 0.496 249 V N 1.128 121.318 119.914 0.461 0.000 2.914 249 V HA 1.008 5.128 4.120 0.000 0.000 0.314 249 V C -0.905 175.470 176.094 0.468 0.000 1.084 249 V CA 0.134 62.774 62.300 0.568 0.000 0.963 249 V CB 1.576 33.694 31.823 0.492 0.000 1.025 249 V HN 1.334 nan 8.190 nan 0.000 0.432 250 A N 3.980 127.028 122.820 0.381 0.000 2.604 250 A HA 0.622 4.942 4.320 0.000 0.000 0.295 250 A C 0.102 177.280 177.584 -0.677 0.000 1.067 250 A CA -0.074 51.689 52.037 -0.455 0.000 0.683 250 A CB 1.692 20.150 19.000 -0.904 0.000 1.281 250 A HN 0.835 nan 8.150 nan 0.000 0.407 251 K N 0.402 119.991 120.400 -1.352 0.000 2.103 251 K HA -0.043 4.278 4.320 0.000 0.000 0.207 251 K C 0.577 177.009 176.600 -0.279 0.000 1.048 251 K CA 2.444 58.300 56.287 -0.718 0.000 0.930 251 K CB 0.074 32.205 32.500 -0.616 0.000 0.716 251 K HN 0.716 nan 8.250 nan 0.000 0.444 252 E N -2.074 117.888 120.200 -0.397 0.000 2.412 252 E HA 0.338 4.688 4.350 0.000 0.000 0.279 252 E C -1.652 174.746 176.600 -0.338 0.000 0.984 252 E CA -0.870 55.439 56.400 -0.152 0.000 0.788 252 E CB 0.873 30.518 29.700 -0.091 0.000 1.277 252 E HN 0.079 nan 8.360 nan 0.000 0.455 253 W N 0.912 122.288 121.300 0.126 0.000 3.062 253 W HA 0.562 5.222 4.660 0.000 0.000 0.336 253 W C -0.587 176.010 176.519 0.130 0.000 1.224 253 W CA -0.711 56.726 57.345 0.153 0.000 1.159 253 W CB 1.405 31.050 29.460 0.308 0.000 1.454 253 W HN 0.182 nan 8.180 nan 0.000 0.569 254 R N 1.645 122.377 120.500 0.386 0.000 2.686 254 R HA 0.646 4.986 4.340 0.000 0.000 0.283 254 R C -1.292 175.150 176.300 0.236 0.000 0.978 254 R CA -1.061 55.201 56.100 0.270 0.000 0.897 254 R CB 2.080 32.504 30.300 0.207 0.000 1.192 254 R HN 0.537 nan 8.270 nan 0.000 0.457 255 I N 2.807 123.488 120.570 0.184 0.000 2.404 255 I HA 0.499 4.669 4.170 0.000 0.000 0.293 255 I C 0.081 176.273 176.117 0.124 0.000 0.992 255 I CA -0.639 60.732 61.300 0.118 0.000 1.149 255 I CB 1.613 39.712 38.000 0.166 0.000 1.315 255 I HN 0.240 nan 8.210 nan 0.000 0.446 256 R N 5.477 126.046 120.500 0.114 0.000 2.651 256 R HA 0.762 5.102 4.340 0.000 0.000 0.278 256 R C -1.858 174.470 176.300 0.047 0.000 1.010 256 R CA -1.071 55.089 56.100 0.099 0.000 0.896 256 R CB 2.910 33.301 30.300 0.151 0.000 1.211 256 R HN 0.344 nan 8.270 nan 0.000 0.456 257 L N 1.338 122.570 121.223 0.016 0.000 2.639 257 L HA 0.453 4.793 4.340 0.000 0.000 0.264 257 L C 0.269 177.134 176.870 -0.008 0.000 0.948 257 L CA 0.743 55.577 54.840 -0.010 0.000 0.912 257 L CB 1.750 43.781 42.059 -0.046 0.000 1.294 257 L HN 0.877 nan 8.230 nan 0.000 0.412 258 G N 3.936 112.731 108.800 -0.008 0.000 2.611 258 G HA2 -0.327 3.633 3.960 0.000 0.000 0.301 258 G HA3 -0.327 3.633 3.960 0.000 0.000 0.301 258 G C 0.333 175.227 174.900 -0.009 0.000 1.233 258 G CA 0.539 45.633 45.100 -0.011 0.000 0.993 258 G HN 0.641 nan 8.290 nan 0.000 0.553 259 D N 1.868 122.264 120.400 -0.007 0.000 2.336 259 D HA 0.197 4.837 4.640 0.000 0.000 0.228 259 D C 0.850 177.151 176.300 0.002 0.000 1.120 259 D CA 0.387 54.384 54.000 -0.006 0.000 0.839 259 D CB 0.104 40.900 40.800 -0.006 0.000 0.932 259 D HN 0.335 nan 8.370 nan 0.000 0.509 260 K N 0.407 120.811 120.400 0.007 0.000 2.143 260 K HA 0.483 4.804 4.320 0.000 0.000 0.272 260 K C -0.535 176.082 176.600 0.028 0.000 1.001 260 K CA -0.592 55.706 56.287 0.017 0.000 0.915 260 K CB 3.063 35.572 32.500 0.015 0.000 1.047 260 K HN -0.193 nan 8.250 nan 0.000 0.458 261 V N 2.358 122.296 119.914 0.041 0.000 2.932 261 V HA 0.433 4.553 4.120 0.000 0.000 0.307 261 V C -1.643 174.497 176.094 0.077 0.000 1.147 261 V CA -0.728 61.607 62.300 0.059 0.000 0.951 261 V CB 2.353 34.204 31.823 0.047 0.000 1.031 261 V HN 0.461 nan 8.190 nan 0.000 0.426 262 V N 5.092 125.070 119.914 0.108 0.000 2.577 262 V HA 0.729 4.849 4.120 0.000 0.000 0.303 262 V C 0.594 176.782 176.094 0.156 0.000 1.042 262 V CA -0.022 62.353 62.300 0.125 0.000 0.872 262 V CB 1.728 33.638 31.823 0.146 0.000 0.998 262 V HN 1.106 nan 8.190 nan 0.000 0.423 263 G N 3.122 112.008 108.800 0.143 0.000 2.372 263 G HA2 0.562 4.522 3.960 0.000 0.000 0.283 263 G HA3 0.562 4.522 3.960 0.000 0.000 0.283 263 G C -0.936 174.090 174.900 0.211 0.000 1.177 263 G CA -0.275 44.926 45.100 0.170 0.000 0.842 263 G HN 0.569 nan 8.290 nan 0.000 0.503 264 V N 2.790 122.883 119.914 0.298 0.000 2.577 264 V HA 0.523 4.643 4.120 0.000 0.000 0.303 264 V C 0.041 176.390 176.094 0.425 0.000 1.042 264 V CA -0.880 61.634 62.300 0.355 0.000 0.872 264 V CB 1.725 33.802 31.823 0.424 0.000 0.998 264 V HN 0.866 nan 8.190 nan 0.000 0.423 265 R N 3.482 124.185 120.500 0.339 0.000 2.562 265 R HA 0.476 4.816 4.340 0.000 0.000 0.298 265 R C -0.626 175.774 176.300 0.166 0.000 0.961 265 R CA -0.645 55.603 56.100 0.247 0.000 0.881 265 R CB 1.294 31.674 30.300 0.132 0.000 1.159 265 R HN 0.715 nan 8.270 nan 0.000 0.450 266 N N 3.156 121.881 118.700 0.040 0.000 2.462 266 N HA 0.080 4.820 4.740 0.000 0.000 0.242 266 N C -0.556 174.846 175.510 -0.180 0.000 1.010 266 N CA -0.224 52.615 53.050 -0.351 0.000 0.939 266 N CB 0.970 39.362 38.487 -0.159 0.000 1.127 266 N HN 0.575 nan 8.380 nan 0.000 0.509 267 N N 2.268 120.840 118.700 -0.213 0.000 2.521 267 N HA -0.061 4.679 4.740 0.000 0.000 0.188 267 N C -0.372 175.127 175.510 -0.020 0.000 1.146 267 N CA 0.387 53.399 53.050 -0.063 0.000 0.893 267 N CB -0.078 38.392 38.487 -0.028 0.000 0.975 267 N HN 0.560 nan 8.380 nan 0.000 0.451 268 N N 0.040 118.718 118.700 -0.037 0.000 2.664 268 N HA 0.040 4.780 4.740 0.000 0.000 0.287 268 N C -1.583 174.013 175.510 0.143 0.000 1.869 268 N CA -0.488 52.596 53.050 0.058 0.000 0.832 268 N CB -0.313 38.210 38.487 0.060 0.000 1.293 268 N HN -0.112 nan 8.380 nan 0.000 0.498 269 F N 2.181 122.135 119.950 0.007 0.000 2.472 269 F HA 0.571 5.098 4.527 0.000 0.000 0.364 269 F C 0.090 175.950 175.800 0.100 0.000 1.090 269 F CA -0.710 57.324 58.000 0.057 0.000 1.188 269 F CB 0.654 39.677 39.000 0.039 0.000 1.105 269 F HN 0.275 nan 8.300 nan 0.000 0.536 270 A N 8.579 131.235 122.820 -0.273 0.000 3.355 270 A HA 0.406 4.726 4.320 0.000 0.000 0.290 270 A C -2.714 174.653 177.584 -0.361 0.000 0.973 270 A CA -1.296 50.583 52.037 -0.263 0.000 0.933 270 A CB -0.677 18.300 19.000 -0.037 0.000 1.138 270 A HN 0.530 nan 8.150 nan 0.000 0.490 271 P HA 0.240 nan 4.420 nan 0.000 0.267 271 P C 1.097 178.269 177.300 -0.214 0.000 1.201 271 P CA 2.021 64.877 63.100 -0.407 0.000 0.775 271 P CB 1.023 32.458 31.700 -0.443 0.000 0.854 272 G N 1.479 110.207 108.800 -0.120 0.000 2.399 272 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 272 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 272 G C 0.118 174.946 174.900 -0.120 0.000 1.096 272 G CA -0.368 44.668 45.100 -0.106 0.000 0.650 272 G HN 0.645 nan 8.290 nan 0.000 0.512 273 R N 0.963 121.367 120.500 -0.160 0.000 2.500 273 R HA 0.590 4.930 4.340 0.000 0.000 0.275 273 R C 1.338 177.547 176.300 -0.151 0.000 1.051 273 R CA -0.133 55.827 56.100 -0.234 0.000 1.088 273 R CB 0.168 30.179 30.300 -0.481 0.000 1.063 273 R HN 1.644 nan 8.270 nan 0.000 0.511 274 G N -0.235 108.464 108.800 -0.167 0.000 2.153 274 G HA2 -0.285 3.676 3.960 0.000 0.000 0.252 274 G HA3 -0.285 3.676 3.960 0.000 0.000 0.252 274 G C 0.280 175.167 174.900 -0.022 0.000 0.994 274 G CA 0.380 45.441 45.100 -0.064 0.000 0.698 274 G HN 0.894 nan 8.290 nan 0.000 0.521 275 A N -0.766 122.034 122.820 -0.034 0.000 2.407 275 A HA 0.784 5.104 4.320 0.000 0.000 0.248 275 A C 0.725 178.288 177.584 -0.036 0.000 1.082 275 A CA 0.407 52.432 52.037 -0.021 0.000 0.785 275 A CB 1.011 20.001 19.000 -0.015 0.000 1.020 275 A HN 1.949 nan 8.150 nan 0.000 0.489 276 V N -1.314 118.578 119.914 -0.038 0.000 2.769 276 V HA 0.839 4.959 4.120 0.000 0.000 0.312 276 V C 0.185 176.264 176.094 -0.025 0.000 1.061 276 V CA -0.115 62.161 62.300 -0.040 0.000 0.931 276 V CB 1.614 33.403 31.823 -0.058 0.000 1.010 276 V HN 1.539 nan 8.190 nan 0.000 0.433 277 A N 2.161 124.969 122.820 -0.020 0.000 2.965 277 A HA 0.489 4.809 4.320 0.000 0.000 0.304 277 A C 0.988 178.567 177.584 -0.009 0.000 1.214 277 A CA 0.361 52.392 52.037 -0.011 0.000 0.977 277 A CB -0.061 18.933 19.000 -0.010 0.000 1.127 277 A HN 0.985 nan 8.150 nan 0.000 0.572 278 T N -1.267 113.280 114.554 -0.012 0.000 3.037 278 T HA 0.341 4.691 4.350 0.000 0.000 0.252 278 T C 1.611 176.311 174.700 -0.001 0.000 1.073 278 T CA 1.436 63.530 62.100 -0.010 0.000 1.091 278 T CB -0.013 68.843 68.868 -0.019 0.000 0.935 278 T HN 1.469 nan 8.240 nan 0.000 0.488 279 G N 1.592 110.394 108.800 0.004 0.000 2.176 279 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 279 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 279 G C 0.455 175.367 174.900 0.020 0.000 0.979 279 G CA 0.930 46.039 45.100 0.016 0.000 0.641 279 G HN 0.924 nan 8.290 nan 0.000 0.530 280 T N -3.887 110.671 114.554 0.008 0.000 2.858 280 T HA 0.806 5.156 4.350 0.000 0.000 0.285 280 T C 1.365 176.052 174.700 -0.022 0.000 1.052 280 T CA 0.523 62.630 62.100 0.012 0.000 1.009 280 T CB 1.483 70.355 68.868 0.007 0.000 1.241 280 T HN 1.399 nan 8.240 nan 0.000 0.542 281 A N 0.402 123.206 122.820 -0.027 0.000 2.168 281 A HA 0.365 4.685 4.320 0.000 0.000 0.215 281 A C 1.328 178.817 177.584 -0.158 0.000 1.152 281 A CA 0.702 52.640 52.037 -0.166 0.000 0.716 281 A CB -0.787 18.153 19.000 -0.101 0.000 0.794 281 A HN 0.916 nan 8.150 nan 0.000 0.465 282 S N -0.947 114.709 115.700 -0.073 0.000 2.501 282 S HA 0.525 4.996 4.470 0.000 0.000 0.301 282 S C -2.130 172.441 174.600 -0.048 0.000 1.096 282 S CA -1.623 56.545 58.200 -0.053 0.000 1.063 282 S CB 1.492 64.680 63.200 -0.020 0.000 1.042 282 S HN 0.035 nan 8.310 nan 0.000 0.494 283 P HA 0.063 nan 4.420 nan 0.000 0.226 283 P C 0.075 177.360 177.300 -0.024 0.000 1.153 283 P CA 0.883 63.960 63.100 -0.038 0.000 0.777 283 P CB 0.105 31.782 31.700 -0.038 0.000 0.794 284 D N -1.573 118.816 120.400 -0.018 0.000 2.407 284 D HA 0.098 4.738 4.640 0.000 0.000 0.208 284 D C 0.311 176.607 176.300 -0.007 0.000 1.083 284 D CA 0.371 54.365 54.000 -0.010 0.000 0.844 284 D CB 0.947 41.743 40.800 -0.005 0.000 0.967 284 D HN 0.043 nan 8.370 nan 0.000 0.506 285 V N 1.493 121.403 119.914 -0.007 0.000 2.680 285 V HA 0.478 4.598 4.120 0.000 0.000 0.309 285 V C -0.011 176.081 176.094 -0.004 0.000 1.052 285 V CA -1.037 61.261 62.300 -0.003 0.000 0.908 285 V CB 2.669 34.492 31.823 0.000 0.000 1.001 285 V HN 0.037 nan 8.190 nan 0.000 0.431 286 R N 2.867 123.367 120.500 -0.001 0.000 2.750 286 R HA 0.697 5.037 4.340 0.000 0.000 0.281 286 R C -0.645 175.657 176.300 0.004 0.000 0.972 286 R CA -0.940 55.160 56.100 -0.000 0.000 0.912 286 R CB 2.165 32.464 30.300 -0.002 0.000 1.187 286 R HN 0.659 nan 8.270 nan 0.000 0.464 287 R N 2.347 122.851 120.500 0.006 0.000 2.340 287 R HA 0.329 4.669 4.340 0.000 0.000 0.300 287 R C -1.155 175.150 176.300 0.008 0.000 1.069 287 R CA -0.373 55.733 56.100 0.009 0.000 0.984 287 R CB 1.141 31.450 30.300 0.014 0.000 1.003 287 R HN 0.495 nan 8.270 nan 0.000 0.459 288 V N 4.566 124.485 119.914 0.007 0.000 2.588 288 V HA 0.182 4.302 4.120 0.000 0.000 0.304 288 V C -0.342 175.756 176.094 0.007 0.000 1.042 288 V CA -0.789 61.515 62.300 0.006 0.000 0.877 288 V CB 1.718 33.543 31.823 0.005 0.000 0.996 288 V HN 0.760 nan 8.190 nan 0.000 0.425 289 Q N 3.580 123.384 119.800 0.007 0.000 2.307 289 Q HA 0.434 4.774 4.340 0.000 0.000 0.259 289 Q C -0.066 175.937 176.000 0.006 0.000 0.998 289 Q CA -0.243 55.564 55.803 0.007 0.000 0.923 289 Q CB 1.121 29.863 28.738 0.007 0.000 1.196 289 Q HN 0.794 nan 8.270 nan 0.000 0.416 290 I N 0.000 120.573 120.570 0.006 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 0.005 0.000 1.566 290 I CB 0.000 38.003 38.000 0.005 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494