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_c 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 0.057 122.878 122.820 0.002 0.000 1.968 162 A HA 0.087 4.407 4.320 0.000 0.000 0.217 162 A C 1.308 178.894 177.584 0.003 0.000 1.169 162 A CA 2.325 54.363 52.037 0.003 0.000 0.638 162 A CB -0.677 18.324 19.000 0.002 0.000 0.812 162 A HN 1.043 nan 8.150 nan 0.000 0.446 163 D N -0.355 120.046 120.400 0.003 0.000 2.234 163 D HA -0.079 4.562 4.640 0.000 0.000 0.205 163 D C 1.629 177.931 176.300 0.004 0.000 0.962 163 D CA 1.232 55.234 54.000 0.003 0.000 0.855 163 D CB -0.260 40.542 40.800 0.003 0.000 0.951 163 D HN 0.293 nan 8.370 nan 0.000 0.500 164 K N 0.591 120.992 120.400 0.003 0.000 2.062 164 K HA 0.036 4.356 4.320 0.000 0.000 0.205 164 K C 1.976 178.578 176.600 0.003 0.000 1.051 164 K CA 0.933 57.222 56.287 0.003 0.000 0.941 164 K CB -0.056 32.446 32.500 0.003 0.000 0.719 164 K HN -0.008 nan 8.250 nan 0.000 0.440 165 K N 0.042 120.444 120.400 0.003 0.000 2.152 165 K HA -0.142 4.179 4.320 0.000 0.000 0.206 165 K C 2.120 178.722 176.600 0.003 0.000 1.048 165 K CA 1.393 57.682 56.287 0.003 0.000 0.933 165 K CB -0.001 32.500 32.500 0.003 0.000 0.721 165 K HN 0.012 nan 8.250 nan 0.000 0.447 166 R N 0.567 121.069 120.500 0.004 0.000 2.093 166 R HA -0.007 4.333 4.340 0.000 0.000 0.224 166 R C 2.292 178.595 176.300 0.006 0.000 1.101 166 R CA 1.079 57.182 56.100 0.005 0.000 0.979 166 R CB -0.154 30.149 30.300 0.005 0.000 0.877 166 R HN 0.304 nan 8.270 nan 0.000 0.441 167 I N 0.279 120.852 120.570 0.005 0.000 2.163 167 I HA -0.213 3.957 4.170 0.000 0.000 0.240 167 I C 1.259 177.380 176.117 0.006 0.000 1.081 167 I CA 1.791 63.095 61.300 0.006 0.000 1.353 167 I CB -0.437 37.566 38.000 0.006 0.000 1.054 167 I HN 0.178 nan 8.210 nan 0.000 0.407 168 T N 1.400 115.957 114.554 0.005 0.000 2.665 168 T HA -0.230 4.120 4.350 0.000 0.000 0.268 168 T C 1.914 176.618 174.700 0.006 0.000 1.035 168 T CA 1.587 63.690 62.100 0.005 0.000 1.151 168 T CB -0.275 68.595 68.868 0.004 0.000 0.862 168 T HN 0.445 nan 8.240 nan 0.000 0.438 169 Q N 0.696 120.499 119.800 0.005 0.000 2.096 169 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 169 Q C 2.392 178.397 176.000 0.008 0.000 0.982 169 Q CA 1.423 57.229 55.803 0.005 0.000 0.850 169 Q CB -0.176 28.564 28.738 0.003 0.000 0.901 169 Q HN 0.529 nan 8.270 nan 0.000 0.422 170 K N 0.382 120.788 120.400 0.010 0.000 2.025 170 K HA -0.060 4.260 4.320 0.000 0.000 0.207 170 K C 2.250 178.860 176.600 0.017 0.000 1.049 170 K CA 0.562 56.857 56.287 0.014 0.000 0.933 170 K CB -0.211 32.297 32.500 0.013 0.000 0.714 170 K HN 0.120 nan 8.250 nan 0.000 0.438 171 L N 1.527 122.758 121.223 0.014 0.000 2.013 171 L HA -0.299 4.041 4.340 0.000 0.000 0.212 171 L C 2.568 179.447 176.870 0.016 0.000 1.073 171 L CA 1.628 56.477 54.840 0.014 0.000 0.753 171 L CB -0.196 41.869 42.059 0.009 0.000 0.890 171 L HN 0.162 nan 8.230 nan 0.000 0.432 172 K N -0.495 119.913 120.400 0.013 0.000 2.025 172 K HA -0.268 4.053 4.320 0.000 0.000 0.207 172 K C 2.083 178.698 176.600 0.025 0.000 1.049 172 K CA 1.546 57.841 56.287 0.014 0.000 0.933 172 K CB -0.110 32.396 32.500 0.010 0.000 0.714 172 K HN 0.214 nan 8.250 nan 0.000 0.438 173 Q N 0.070 119.884 119.800 0.023 0.000 2.458 173 Q HA -0.095 4.246 4.340 0.000 0.000 0.215 173 Q C -0.434 175.597 176.000 0.052 0.000 0.989 173 Q CA 1.387 57.209 55.803 0.031 0.000 0.895 173 Q CB 0.095 28.846 28.738 0.023 0.000 0.934 173 Q HN 0.215 nan 8.270 nan 0.000 0.475 174 T N -0.055 114.528 114.554 0.048 0.000 3.336 174 T HA 0.661 5.011 4.350 0.000 0.000 0.384 174 T C -0.869 173.863 174.700 0.054 0.000 1.704 174 T CA -0.042 62.096 62.100 0.062 0.000 1.334 174 T CB 1.005 69.907 68.868 0.057 0.000 1.131 174 T HN 0.115 nan 8.240 nan 0.000 0.684 175 A N 1.890 124.750 122.820 0.066 0.000 2.547 175 A HA 0.614 4.935 4.320 0.000 0.000 0.279 175 A C -0.685 176.967 177.584 0.114 0.000 1.088 175 A CA -0.642 51.429 52.037 0.056 0.000 0.796 175 A CB 0.545 19.540 19.000 -0.009 0.000 1.308 175 A HN 0.568 nan 8.150 nan 0.000 0.415 176 F N 2.786 122.726 119.950 -0.017 0.000 2.772 176 F HA 0.585 5.112 4.527 0.000 0.000 0.302 176 F C 0.850 176.637 175.800 -0.022 0.000 1.136 176 F CA -0.659 57.322 58.000 -0.032 0.000 1.322 176 F CB -0.124 38.877 39.000 0.002 0.000 0.967 176 F HN 0.680 nan 8.300 nan 0.000 0.513 177 A N 0.799 123.576 122.820 -0.073 0.000 2.498 177 A HA 0.557 4.877 4.320 0.000 0.000 0.239 177 A C 0.811 178.290 177.584 -0.175 0.000 1.068 177 A CA 0.880 52.857 52.037 -0.101 0.000 0.766 177 A CB -0.655 18.316 19.000 -0.048 0.000 1.003 177 A HN 1.184 nan 8.150 nan 0.000 0.497 178 G N -0.758 107.959 108.800 -0.138 0.000 2.339 178 G HA2 0.546 4.506 3.960 0.000 0.000 0.381 178 G HA3 0.546 4.506 3.960 0.000 0.000 0.381 178 G C -0.151 174.706 174.900 -0.071 0.000 1.400 178 G CA -0.212 44.829 45.100 -0.099 0.000 1.002 178 G HN 2.193 nan 8.290 nan 0.000 0.633 179 A N 0.645 123.462 122.820 -0.006 0.000 2.598 179 A HA 0.456 4.776 4.320 0.000 0.000 0.239 179 A C 0.653 178.274 177.584 0.061 0.000 1.032 179 A CA 0.751 52.819 52.037 0.053 0.000 0.760 179 A CB 0.067 19.110 19.000 0.071 0.000 0.946 179 A HN 0.661 nan 8.150 nan 0.000 0.512 180 K N 1.458 121.843 120.400 -0.025 0.000 2.156 180 K HA 0.391 4.711 4.320 0.000 0.000 0.250 180 K C -0.577 175.814 176.600 -0.348 0.000 0.955 180 K CA -0.747 55.389 56.287 -0.251 0.000 0.855 180 K CB 1.484 33.784 32.500 -0.334 0.000 1.101 180 K HN 0.779 nan 8.250 nan 0.000 0.434 181 N N 0.751 119.144 118.700 -0.510 0.000 2.314 181 N HA 0.240 4.980 4.740 0.000 0.000 0.294 181 N C -1.104 174.234 175.510 -0.286 0.000 1.029 181 N CA -0.288 52.549 53.050 -0.355 0.000 0.845 181 N CB 0.665 38.901 38.487 -0.419 0.000 1.321 181 N HN 0.490 nan 8.380 nan 0.000 0.481 182 Y N 0.497 120.904 120.300 0.178 0.000 2.641 182 Y HA 0.299 4.850 4.550 0.000 0.000 0.248 182 Y C 0.239 176.275 175.900 0.225 0.000 1.170 182 Y CA -0.401 57.838 58.100 0.232 0.000 1.201 182 Y CB 0.641 39.151 38.460 0.083 0.000 1.232 182 Y HN 0.442 nan 8.280 nan 0.000 0.537 183 Q N 1.258 121.177 119.800 0.199 0.000 3.184 183 Q HA 0.134 4.475 4.340 0.000 0.000 0.288 183 Q C -1.381 174.564 176.000 -0.092 0.000 1.412 183 Q CA -0.017 55.824 55.803 0.063 0.000 0.991 183 Q CB -0.196 28.543 28.738 0.002 0.000 1.688 183 Q HN 0.394 nan 8.270 nan 0.000 0.554 184 Y N -0.404 119.948 120.300 0.086 0.000 2.393 184 Y HA 0.402 4.952 4.550 0.000 0.000 0.341 184 Y C 0.374 176.311 175.900 0.063 0.000 0.988 184 Y CA -0.978 57.161 58.100 0.066 0.000 1.078 184 Y CB 1.355 39.830 38.460 0.024 0.000 1.203 184 Y HN 0.129 nan 8.280 nan 0.000 0.453 188 E N 1.296 121.527 120.200 0.051 0.000 2.186 188 E HA 0.423 4.773 4.350 0.000 0.000 0.255 188 E C -1.350 175.272 176.600 0.037 0.000 0.881 188 E CA -0.228 56.197 56.400 0.043 0.000 0.752 188 E CB 1.534 31.255 29.700 0.035 0.000 1.176 188 E HN 0.694 nan 8.360 nan 0.000 0.421 189 Q N 3.997 123.819 119.800 0.037 0.000 2.304 189 Q HA 0.333 4.673 4.340 0.000 0.000 0.270 189 Q C -1.877 174.140 176.000 0.028 0.000 1.035 189 Q CA -1.876 53.945 55.803 0.031 0.000 0.781 189 Q CB 2.323 31.080 28.738 0.032 0.000 1.261 189 Q HN 0.131 nan 8.270 nan 0.000 0.444 190 P HA -0.208 nan 4.420 nan 0.000 0.215 190 P C -0.456 176.856 177.300 0.020 0.000 1.153 190 P CA 1.259 64.371 63.100 0.020 0.000 0.853 190 P CB 0.316 32.025 31.700 0.015 0.000 0.788 194 S N 1.746 117.470 115.700 0.040 0.000 2.507 194 S HA -0.038 4.432 4.470 0.000 0.000 0.235 194 S C 1.638 176.265 174.600 0.044 0.000 0.988 194 S CA 1.093 59.313 58.200 0.034 0.000 0.944 194 S CB -0.444 62.766 63.200 0.016 0.000 0.762 194 S HN 0.526 nan 8.310 nan 0.000 0.526 195 I N -2.889 117.723 120.570 0.070 0.000 4.102 195 I HA 0.406 4.576 4.170 0.000 0.000 0.325 195 I C 0.054 176.320 176.117 0.248 0.000 1.471 195 I CA -0.796 60.562 61.300 0.096 0.000 1.133 195 I CB -0.002 38.020 38.000 0.036 0.000 1.184 195 I HN -0.004 nan 8.210 nan 0.000 0.451 196 Q N 3.487 123.407 119.800 0.199 0.000 2.394 196 Q HA 0.345 4.685 4.340 0.000 0.000 0.248 196 Q C -2.229 173.897 176.000 0.212 0.000 0.992 196 Q CA -1.481 54.433 55.803 0.185 0.000 0.888 196 Q CB 0.705 29.498 28.738 0.092 0.000 1.257 196 Q HN 0.202 nan 8.270 nan 0.000 0.462 197 P HA 0.068 nan 4.420 nan 0.000 0.284 197 P C -0.108 177.052 177.300 -0.233 0.000 1.258 197 P CA -0.270 62.615 63.100 -0.357 0.000 0.824 197 P CB 1.184 32.596 31.700 -0.481 0.000 1.038 198 V N 1.209 120.945 119.914 -0.298 0.000 2.407 198 V HA -0.045 4.076 4.120 0.000 0.000 0.245 198 V C 0.611 176.359 176.094 -0.577 0.000 1.041 198 V CA 1.585 63.649 62.300 -0.393 0.000 1.040 198 V CB -1.212 30.376 31.823 -0.393 0.000 0.671 198 V HN 0.638 nan 8.190 nan 0.000 0.455 199 H N -2.426 116.539 119.070 -0.175 0.000 2.895 199 H HA 0.726 5.283 4.556 0.000 0.000 0.373 199 H C -1.287 173.962 175.328 -0.130 0.000 1.174 199 H CA -0.666 55.300 56.048 -0.137 0.000 1.144 199 H CB 2.441 32.063 29.762 -0.233 0.000 1.793 199 H HN -0.057 nan 8.280 nan 0.000 0.551 200 V N 2.157 122.060 119.914 -0.019 0.000 2.733 200 V HA 0.427 4.547 4.120 0.000 0.000 0.306 200 V C -1.346 174.585 176.094 -0.270 0.000 1.084 200 V CA -0.814 61.192 62.300 -0.490 0.000 0.905 200 V CB 1.294 32.449 31.823 -1.114 0.000 1.010 200 V HN 0.937 nan 8.190 nan 0.000 0.424 201 W N 3.769 124.634 121.300 -0.725 0.000 2.989 201 W HA 0.790 5.450 4.660 0.001 0.000 0.344 201 W C -1.767 174.651 176.519 -0.167 0.000 1.233 201 W CA -0.652 56.490 57.345 -0.338 0.000 1.187 201 W CB 1.220 30.636 29.460 -0.074 0.000 1.443 201 W HN 0.692 nan 8.180 nan 0.000 0.573 202 D N -1.022 119.367 120.400 -0.019 0.000 2.664 202 D HA 0.354 4.994 4.640 0.000 0.000 0.292 202 D C -0.657 175.458 176.300 -0.308 0.000 1.214 202 D CA -0.745 53.207 54.000 -0.079 0.000 0.932 202 D CB 1.509 42.304 40.800 -0.008 0.000 1.420 202 D HN 0.339 nan 8.370 nan 0.000 0.471 203 N N -1.755 116.745 118.700 -0.334 0.000 2.184 203 N HA 0.094 4.835 4.740 0.000 0.000 0.206 203 N C -0.496 174.960 175.510 -0.091 0.000 1.151 203 N CA -0.344 52.451 53.050 -0.426 0.000 0.878 203 N CB -0.309 37.984 38.487 -0.323 0.000 1.014 203 N HN 0.577 nan 8.380 nan 0.000 0.512 204 Y N -1.277 119.013 120.300 -0.016 0.000 4.899 204 Y HA -0.386 4.164 4.550 0.000 0.000 0.241 204 Y C 1.577 177.521 175.900 0.073 0.000 0.976 204 Y CA 1.289 59.410 58.100 0.035 0.000 1.952 204 Y CB -1.117 37.328 38.460 -0.025 0.000 1.496 204 Y HN 0.130 nan 8.280 nan 0.000 0.545 205 R N -1.559 119.043 120.500 0.170 0.000 2.306 205 R HA 0.360 4.701 4.340 0.000 0.000 0.183 205 R C 0.102 176.707 176.300 0.509 0.000 0.937 205 R CA 0.194 56.421 56.100 0.212 0.000 1.118 205 R CB 0.508 30.779 30.300 -0.048 0.000 1.224 205 R HN 0.101 nan 8.270 nan 0.000 0.597 206 F N 0.602 120.651 119.950 0.165 0.000 2.556 206 F HA 0.449 4.976 4.527 0.000 0.000 0.327 206 F C -0.182 175.690 175.800 0.120 0.000 1.059 206 F CA -1.086 57.010 58.000 0.160 0.000 0.953 206 F CB 2.531 41.646 39.000 0.192 0.000 1.227 206 F HN -0.176 nan 8.300 nan 0.000 0.478 207 T N 1.962 116.572 114.554 0.093 0.000 2.848 207 T HA 0.418 4.768 4.350 0.000 0.000 0.285 207 T C -0.602 173.803 174.700 -0.491 0.000 0.995 207 T CA -0.785 61.192 62.100 -0.205 0.000 0.970 207 T CB 1.662 70.372 68.868 -0.262 0.000 0.976 207 T HN 0.422 nan 8.240 nan 0.000 0.441 208 R N 1.641 121.640 120.500 -0.836 0.000 2.393 208 R HA 0.556 4.896 4.340 0.000 0.000 0.310 208 R C -1.263 174.536 176.300 -0.834 0.000 0.968 208 R CA -0.654 54.891 56.100 -0.926 0.000 0.867 208 R CB 1.200 30.511 30.300 -1.648 0.000 1.124 208 R HN 0.449 nan 8.270 nan 0.000 0.450 209 F N 1.411 121.050 119.950 -0.519 0.000 2.402 209 F HA 0.253 4.780 4.527 0.000 0.000 0.355 209 F C 0.413 175.967 175.800 -0.411 0.000 1.123 209 F CA -0.652 57.073 58.000 -0.458 0.000 1.021 209 F CB 1.594 40.370 39.000 -0.373 0.000 1.160 209 F HN 0.390 nan 8.300 nan 0.000 0.451 210 E N 4.246 124.295 120.200 -0.251 0.000 2.151 210 E HA 0.507 4.857 4.350 0.000 0.000 0.275 210 E C -1.493 174.849 176.600 -0.430 0.000 0.936 210 E CA -0.410 55.915 56.400 -0.125 0.000 0.777 210 E CB 0.965 30.796 29.700 0.219 0.000 1.108 210 E HN 0.398 nan 8.360 nan 0.000 0.401 211 F N 3.552 123.539 119.950 0.061 0.000 2.497 211 F HA 0.455 4.983 4.527 0.000 0.000 0.331 211 F C -1.900 173.909 175.800 0.014 0.000 1.060 211 F CA -2.464 55.551 58.000 0.025 0.000 0.989 211 F CB 0.840 39.849 39.000 0.015 0.000 1.245 211 F HN 0.387 nan 8.300 nan 0.000 0.486 212 P HA 0.011 nan 4.420 nan 0.000 0.265 212 P C 0.028 177.386 177.300 0.097 0.000 1.187 212 P CA 0.381 63.537 63.100 0.093 0.000 0.766 212 P CB 0.628 32.371 31.700 0.071 0.000 0.820 213 A N 3.794 126.653 122.820 0.066 0.000 1.903 213 A HA -0.247 4.073 4.320 0.000 0.000 0.219 213 A C 1.552 179.164 177.584 0.047 0.000 1.191 213 A CA 1.918 53.989 52.037 0.057 0.000 0.638 213 A CB -0.901 18.124 19.000 0.041 0.000 0.823 213 A HN 0.586 nan 8.150 nan 0.000 0.451 214 N N -0.480 118.242 118.700 0.036 0.000 2.235 214 N HA 0.332 5.072 4.740 0.000 0.000 0.209 214 N C 0.146 175.666 175.510 0.017 0.000 1.122 214 N CA 0.649 53.712 53.050 0.022 0.000 0.845 214 N CB 0.253 38.749 38.487 0.015 0.000 1.004 214 N HN 0.492 nan 8.380 nan 0.000 0.499 215 A N 0.839 123.678 122.820 0.031 0.000 2.351 215 A HA 0.198 4.518 4.320 0.000 0.000 0.257 215 A C 0.359 177.924 177.584 -0.031 0.000 1.087 215 A CA -0.333 51.713 52.037 0.014 0.000 0.798 215 A CB 0.547 19.579 19.000 0.054 0.000 1.033 215 A HN 0.216 nan 8.150 nan 0.000 0.488 216 E N 0.703 120.867 120.200 -0.059 0.000 2.414 216 E HA 0.099 4.449 4.350 0.000 0.000 0.263 216 E C -0.690 175.790 176.600 -0.201 0.000 1.000 216 E CA -0.022 56.318 56.400 -0.100 0.000 0.914 216 E CB 0.506 30.155 29.700 -0.086 0.000 0.948 216 E HN 0.468 nan 8.360 nan 0.000 0.444 217 L N 5.851 126.942 121.223 -0.220 0.000 2.369 217 L HA 0.190 4.531 4.340 0.000 0.000 0.279 217 L C -1.542 175.104 176.870 -0.373 0.000 1.108 217 L CA -1.454 53.167 54.840 -0.365 0.000 0.852 217 L CB 0.237 42.157 42.059 -0.233 0.000 1.169 217 L HN 0.419 nan 8.230 nan 0.000 0.452 218 P HA 0.246 nan 4.420 nan 0.000 0.306 218 P C -1.283 175.839 177.300 -0.296 0.000 1.309 218 P CA -0.618 62.276 63.100 -0.343 0.000 0.759 218 P CB 1.160 32.655 31.700 -0.343 0.000 1.314 219 Q N -0.445 119.258 119.800 -0.161 0.000 2.348 219 Q HA 0.548 4.888 4.340 0.000 0.000 0.271 219 Q C -1.335 174.533 176.000 -0.221 0.000 1.067 219 Q CA -0.936 54.761 55.803 -0.177 0.000 0.839 219 Q CB 1.500 30.220 28.738 -0.031 0.000 1.354 219 Q HN 0.330 nan 8.270 nan 0.000 0.447 220 V N 1.936 121.563 119.914 -0.478 0.000 2.680 220 V HA 0.740 4.860 4.120 0.000 0.000 0.309 220 V C -1.661 174.060 176.094 -0.621 0.000 1.052 220 V CA -0.301 61.722 62.300 -0.461 0.000 0.908 220 V CB 1.242 32.616 31.823 -0.748 0.000 1.001 220 V HN 0.826 nan 8.190 nan 0.000 0.431 224 S N 3.591 119.183 115.700 -0.181 0.000 2.608 224 S HA 0.522 4.992 4.470 0.000 0.000 0.261 224 S C 1.594 176.133 174.600 -0.102 0.000 1.314 224 S CA 0.655 58.771 58.200 -0.140 0.000 0.992 224 S CB 1.482 64.634 63.200 -0.080 0.000 0.935 224 S HN 0.789 nan 8.310 nan 0.000 0.564 225 A N 1.988 124.777 122.820 -0.052 0.000 2.032 225 A HA -0.077 4.243 4.320 0.000 0.000 0.221 225 A C 2.347 179.925 177.584 -0.010 0.000 1.165 225 A CA 2.213 54.247 52.037 -0.006 0.000 0.645 225 A CB -1.419 17.604 19.000 0.039 0.000 0.807 225 A HN 1.344 nan 8.150 nan 0.000 0.453 226 S N -2.013 113.676 115.700 -0.020 0.000 2.555 226 S HA 0.311 4.781 4.470 0.000 0.000 0.230 226 S C 1.564 176.151 174.600 -0.022 0.000 0.978 226 S CA 1.179 59.370 58.200 -0.015 0.000 0.934 226 S CB -0.426 62.764 63.200 -0.015 0.000 0.766 226 S HN 1.950 nan 8.310 nan 0.000 0.533 227 G N 0.816 109.595 108.800 -0.035 0.000 2.217 227 G HA2 -0.241 3.720 3.960 0.000 0.000 0.246 227 G HA3 -0.241 3.720 3.960 0.000 0.000 0.246 227 G C -0.042 174.832 174.900 -0.043 0.000 0.990 227 G CA 0.214 45.292 45.100 -0.037 0.000 0.627 227 G HN 0.600 nan 8.290 nan 0.000 0.522 228 K N 0.964 121.338 120.400 -0.044 0.000 2.130 228 K HA 0.451 4.771 4.320 0.000 0.000 0.268 228 K C 0.169 176.737 176.600 -0.053 0.000 0.983 228 K CA -0.643 55.619 56.287 -0.042 0.000 0.893 228 K CB 1.863 34.344 32.500 -0.032 0.000 1.066 228 K HN 0.363 nan 8.250 nan 0.000 0.450 229 E N 1.518 121.690 120.200 -0.047 0.000 2.384 229 E HA 0.029 4.379 4.350 0.000 0.000 0.266 229 E C -0.974 175.619 176.600 -0.012 0.000 1.012 229 E CA 0.394 56.771 56.400 -0.038 0.000 0.901 229 E CB 0.692 30.363 29.700 -0.048 0.000 0.967 229 E HN 0.379 nan 8.360 nan 0.000 0.435 230 T N 4.229 118.802 114.554 0.032 0.000 2.933 230 T HA 0.222 4.573 4.350 0.000 0.000 0.305 230 T C -1.214 173.576 174.700 0.149 0.000 1.092 230 T CA -0.743 61.388 62.100 0.052 0.000 1.008 230 T CB 0.959 69.819 68.868 -0.013 0.000 1.102 230 T HN 0.420 nan 8.240 nan 0.000 0.469 231 L N 6.640 127.962 121.223 0.166 0.000 2.385 231 L HA 0.493 4.833 4.340 0.000 0.000 0.281 231 L C -1.936 174.947 176.870 0.021 0.000 1.106 231 L CA -1.120 53.804 54.840 0.140 0.000 0.856 231 L CB -0.111 42.040 42.059 0.153 0.000 1.186 231 L HN 0.403 nan 8.230 nan 0.000 0.453 232 P HA 0.356 nan 4.420 nan 0.000 0.301 232 P C -1.249 176.024 177.300 -0.044 0.000 1.309 232 P CA -0.693 62.400 63.100 -0.012 0.000 0.782 232 P CB 0.932 32.660 31.700 0.047 0.000 1.282 233 N N -0.514 118.163 118.700 -0.038 0.000 2.443 233 N HA 0.460 5.200 4.740 0.000 0.000 0.295 233 N C -0.372 175.071 175.510 -0.112 0.000 1.076 233 N CA -0.159 52.855 53.050 -0.060 0.000 0.919 233 N CB 1.455 39.924 38.487 -0.030 0.000 1.176 233 N HN 0.561 nan 8.380 nan 0.000 0.487 234 S N -0.260 115.367 115.700 -0.122 0.000 2.567 234 S HA 0.474 4.944 4.470 0.000 0.000 0.270 234 S C -1.412 173.098 174.600 -0.149 0.000 1.152 234 S CA -0.991 57.072 58.200 -0.227 0.000 0.835 234 S CB 2.116 65.158 63.200 -0.264 0.000 1.115 234 S HN 0.670 nan 8.310 nan 0.000 0.459 235 H N -0.693 118.289 119.070 -0.148 0.000 2.865 235 H HA 0.791 5.347 4.556 0.000 0.000 0.372 235 H C -0.472 174.801 175.328 -0.093 0.000 1.173 235 H CA -0.931 55.056 56.048 -0.101 0.000 1.147 235 H CB 1.114 30.829 29.762 -0.080 0.000 1.805 235 H HN 0.920 nan 8.280 nan 0.000 0.553 236 V N 0.488 120.420 119.914 0.031 0.000 2.567 236 V HA 0.592 4.712 4.120 0.000 0.000 0.289 236 V C 0.554 176.689 176.094 0.068 0.000 1.049 236 V CA -0.546 61.754 62.300 -0.001 0.000 0.969 236 V CB 0.632 32.454 31.823 -0.002 0.000 0.995 236 V HN 0.727 nan 8.190 nan 0.000 0.471 237 V N 1.425 121.354 119.914 0.026 0.000 3.046 237 V HA 1.120 5.240 4.120 0.000 0.000 0.316 237 V C 0.323 176.437 176.094 0.033 0.000 1.104 237 V CA -0.103 62.223 62.300 0.044 0.000 1.006 237 V CB 0.953 32.791 31.823 0.026 0.000 1.058 237 V HN 2.664 nan 8.190 nan 0.000 0.440 238 G N 1.287 110.112 108.800 0.042 0.000 2.650 238 G HA2 -0.091 3.870 3.960 0.000 0.000 0.686 238 G HA3 -0.091 3.870 3.960 0.000 0.000 0.686 238 G C -0.129 174.796 174.900 0.041 0.000 1.205 238 G CA 0.108 45.236 45.100 0.047 0.000 0.781 238 G HN 1.034 nan 8.290 nan 0.000 0.648 239 E N 0.050 120.274 120.200 0.040 0.000 2.204 239 E HA -0.125 4.225 4.350 0.000 0.000 0.195 239 E C 1.769 178.388 176.600 0.032 0.000 0.990 239 E CA 1.236 57.656 56.400 0.033 0.000 0.821 239 E CB 0.037 29.757 29.700 0.033 0.000 0.750 239 E HN 0.412 nan 8.360 nan 0.000 0.477 240 N N 0.042 118.765 118.700 0.039 0.000 2.236 240 N HA 0.086 4.826 4.740 0.000 0.000 0.196 240 N C -0.312 175.221 175.510 0.038 0.000 1.114 240 N CA 0.098 53.171 53.050 0.038 0.000 0.859 240 N CB 0.604 39.117 38.487 0.044 0.000 0.982 240 N HN 0.001 nan 8.380 nan 0.000 0.493 241 R N 0.137 120.660 120.500 0.038 0.000 3.651 241 R HA -0.193 4.147 4.340 0.000 0.000 0.292 241 R C -0.054 176.273 176.300 0.045 0.000 1.161 241 R CA 1.078 57.197 56.100 0.032 0.000 0.787 241 R CB -2.426 27.884 30.300 0.017 0.000 1.249 241 R HN 0.626 nan 8.270 nan 0.000 0.476 242 N N -0.684 118.061 118.700 0.076 0.000 2.184 242 N HA 0.207 4.947 4.740 0.000 0.000 0.206 242 N C -0.021 175.610 175.510 0.200 0.000 1.151 242 N CA -0.476 52.654 53.050 0.134 0.000 0.878 242 N CB 0.764 39.330 38.487 0.131 0.000 1.014 242 N HN 0.153 nan 8.380 nan 0.000 0.512 243 I N 1.543 122.182 120.570 0.115 0.000 2.389 243 I HA 0.340 4.510 4.170 0.000 0.000 0.288 243 I C -0.611 175.499 176.117 -0.011 0.000 0.999 243 I CA -0.853 60.486 61.300 0.065 0.000 1.129 243 I CB 1.995 39.994 38.000 -0.001 0.000 1.288 243 I HN 0.052 nan 8.210 nan 0.000 0.444 244 I N 6.027 126.603 120.570 0.010 0.000 2.297 244 I HA 0.195 4.366 4.170 0.000 0.000 0.291 244 I C 0.264 176.229 176.117 -0.253 0.000 1.033 244 I CA -0.245 60.994 61.300 -0.102 0.000 1.253 244 I CB 0.986 38.959 38.000 -0.045 0.000 1.396 244 I HN 0.615 nan 8.210 nan 0.000 0.476 245 E N 6.807 126.731 120.200 -0.460 0.000 2.046 245 E HA 0.321 4.671 4.350 0.000 0.000 0.279 245 E C -1.051 175.149 176.600 -0.666 0.000 0.989 245 E CA -0.606 55.427 56.400 -0.612 0.000 0.798 245 E CB 1.017 30.291 29.700 -0.711 0.000 1.086 245 E HN 0.362 nan 8.360 nan 0.000 0.399 246 V N 4.624 124.281 119.914 -0.427 0.000 2.583 246 V HA 0.030 4.150 4.120 0.000 0.000 0.287 246 V C 0.697 176.506 176.094 -0.474 0.000 1.051 246 V CA -0.112 61.989 62.300 -0.330 0.000 1.010 246 V CB 1.341 33.100 31.823 -0.106 0.000 0.988 246 V HN 0.785 nan 8.190 nan 0.000 0.478 247 E N 2.008 121.895 120.200 -0.522 0.000 2.301 247 E HA 0.200 4.551 4.350 0.000 0.000 0.195 247 E C 0.239 176.724 176.600 -0.192 0.000 1.171 247 E CA 0.098 55.971 56.400 -0.878 0.000 1.142 247 E CB 0.254 29.657 29.700 -0.495 0.000 1.218 247 E HN 0.745 nan 8.360 nan 0.000 0.448 248 T N -1.307 113.298 114.554 0.084 0.000 2.700 248 T HA 0.359 4.709 4.350 0.000 0.000 0.307 248 T C -1.917 173.047 174.700 0.441 0.000 1.580 248 T CA -0.594 61.686 62.100 0.300 0.000 0.992 248 T CB 1.734 70.734 68.868 0.220 0.000 1.577 248 T HN -0.072 nan 8.240 nan 0.000 0.496 249 V N 0.993 121.177 119.914 0.450 0.000 2.962 249 V HA 1.011 5.132 4.120 0.000 0.000 0.313 249 V C -0.994 175.369 176.094 0.448 0.000 1.099 249 V CA 0.196 62.827 62.300 0.553 0.000 0.971 249 V CB 1.647 33.758 31.823 0.481 0.000 1.028 249 V HN 1.369 nan 8.190 nan 0.000 0.430 250 A N 3.879 126.894 122.820 0.327 0.000 2.608 250 A HA 0.643 4.963 4.320 0.000 0.000 0.292 250 A C -0.000 177.143 177.584 -0.735 0.000 1.066 250 A CA -0.015 51.712 52.037 -0.517 0.000 0.676 250 A CB 1.662 20.143 19.000 -0.865 0.000 1.277 250 A HN 0.825 nan 8.150 nan 0.000 0.413 251 K N 0.308 119.946 120.400 -1.269 0.000 2.097 251 K HA 0.032 4.352 4.320 0.000 0.000 0.205 251 K C 0.535 176.980 176.600 -0.259 0.000 1.050 251 K CA 2.327 58.191 56.287 -0.705 0.000 0.938 251 K CB 0.087 32.252 32.500 -0.559 0.000 0.718 251 K HN 0.693 nan 8.250 nan 0.000 0.442 252 E N -1.736 118.231 120.200 -0.388 0.000 2.390 252 E HA 0.338 4.688 4.350 0.000 0.000 0.277 252 E C -1.657 174.718 176.600 -0.374 0.000 0.939 252 E CA -0.854 55.453 56.400 -0.156 0.000 0.769 252 E CB 0.906 30.552 29.700 -0.089 0.000 1.251 252 E HN 0.079 nan 8.360 nan 0.000 0.450 253 W N 1.268 122.647 121.300 0.133 0.000 3.062 253 W HA 0.565 5.226 4.660 0.000 0.000 0.336 253 W C -0.524 176.076 176.519 0.134 0.000 1.224 253 W CA -0.709 56.733 57.345 0.161 0.000 1.159 253 W CB 1.422 31.085 29.460 0.338 0.000 1.454 253 W HN 0.194 nan 8.180 nan 0.000 0.569 254 R N 1.571 122.296 120.500 0.375 0.000 2.686 254 R HA 0.658 4.998 4.340 0.000 0.000 0.283 254 R C -1.321 175.122 176.300 0.238 0.000 0.978 254 R CA -1.083 55.174 56.100 0.262 0.000 0.897 254 R CB 2.145 32.558 30.300 0.187 0.000 1.192 254 R HN 0.530 nan 8.270 nan 0.000 0.457 255 I N 2.398 123.080 120.570 0.187 0.000 2.474 255 I HA 0.511 4.681 4.170 0.000 0.000 0.294 255 I C 0.030 176.226 176.117 0.130 0.000 1.005 255 I CA -0.688 60.690 61.300 0.131 0.000 1.113 255 I CB 1.729 39.837 38.000 0.180 0.000 1.289 255 I HN 0.245 nan 8.210 nan 0.000 0.436 256 R N 5.292 125.864 120.500 0.121 0.000 2.651 256 R HA 0.753 5.093 4.340 0.000 0.000 0.278 256 R C -1.893 174.434 176.300 0.046 0.000 1.010 256 R CA -1.049 55.107 56.100 0.093 0.000 0.896 256 R CB 2.947 33.320 30.300 0.121 0.000 1.211 256 R HN 0.365 nan 8.270 nan 0.000 0.456 257 L N 1.390 122.621 121.223 0.012 0.000 2.639 257 L HA 0.458 4.798 4.340 0.000 0.000 0.264 257 L C 0.292 177.155 176.870 -0.011 0.000 0.948 257 L CA 0.728 55.561 54.840 -0.012 0.000 0.912 257 L CB 1.780 43.811 42.059 -0.046 0.000 1.294 257 L HN 0.870 nan 8.230 nan 0.000 0.412 258 G N 3.902 112.695 108.800 -0.012 0.000 2.611 258 G HA2 -0.333 3.628 3.960 0.000 0.000 0.301 258 G HA3 -0.333 3.628 3.960 0.000 0.000 0.301 258 G C 0.362 175.254 174.900 -0.014 0.000 1.233 258 G CA 0.587 45.679 45.100 -0.014 0.000 0.993 258 G HN 0.651 nan 8.290 nan 0.000 0.553 259 D N 1.766 122.160 120.400 -0.011 0.000 2.342 259 D HA 0.190 4.830 4.640 0.000 0.000 0.221 259 D C 0.826 177.125 176.300 -0.001 0.000 1.101 259 D CA 0.322 54.316 54.000 -0.010 0.000 0.837 259 D CB 0.125 40.920 40.800 -0.009 0.000 0.938 259 D HN 0.344 nan 8.370 nan 0.000 0.508 260 K N 0.513 120.915 120.400 0.003 0.000 2.174 260 K HA 0.443 4.763 4.320 0.000 0.000 0.275 260 K C -0.460 176.155 176.600 0.025 0.000 1.015 260 K CA -0.503 55.792 56.287 0.014 0.000 0.933 260 K CB 2.992 35.501 32.500 0.015 0.000 1.025 260 K HN -0.188 nan 8.250 nan 0.000 0.463 261 V N 2.429 122.365 119.914 0.037 0.000 2.971 261 V HA 0.466 4.587 4.120 0.000 0.000 0.309 261 V C -1.612 174.527 176.094 0.075 0.000 1.130 261 V CA -0.728 61.604 62.300 0.054 0.000 0.964 261 V CB 2.361 34.208 31.823 0.039 0.000 1.029 261 V HN 0.461 nan 8.190 nan 0.000 0.427 262 V N 5.007 124.984 119.914 0.106 0.000 2.569 262 V HA 0.670 4.790 4.120 0.000 0.000 0.301 262 V C 0.571 176.758 176.094 0.155 0.000 1.044 262 V CA -0.075 62.300 62.300 0.124 0.000 0.874 262 V CB 1.678 33.590 31.823 0.149 0.000 1.002 262 V HN 1.113 nan 8.190 nan 0.000 0.424 263 G N 3.316 112.200 108.800 0.141 0.000 2.380 263 G HA2 0.522 4.483 3.960 0.000 0.000 0.262 263 G HA3 0.522 4.483 3.960 0.000 0.000 0.262 263 G C -0.771 174.258 174.900 0.214 0.000 1.243 263 G CA -0.162 45.039 45.100 0.168 0.000 0.865 263 G HN 0.570 nan 8.290 nan 0.000 0.513 264 V N 3.084 123.181 119.914 0.305 0.000 2.531 264 V HA 0.542 4.662 4.120 0.000 0.000 0.301 264 V C 0.109 176.454 176.094 0.418 0.000 1.034 264 V CA -0.890 61.626 62.300 0.361 0.000 0.865 264 V CB 1.734 33.821 31.823 0.440 0.000 0.995 264 V HN 0.868 nan 8.190 nan 0.000 0.424 265 R N 3.434 124.134 120.500 0.332 0.000 2.562 265 R HA 0.475 4.815 4.340 0.000 0.000 0.298 265 R C -0.667 175.724 176.300 0.151 0.000 0.961 265 R CA -0.637 55.607 56.100 0.241 0.000 0.881 265 R CB 1.301 31.678 30.300 0.129 0.000 1.159 265 R HN 0.725 nan 8.270 nan 0.000 0.450 266 N N 3.093 121.817 118.700 0.041 0.000 2.439 266 N HA 0.089 4.829 4.740 0.000 0.000 0.249 266 N C -0.604 174.798 175.510 -0.180 0.000 1.003 266 N CA -0.242 52.593 53.050 -0.359 0.000 0.942 266 N CB 1.002 39.387 38.487 -0.170 0.000 1.115 266 N HN 0.575 nan 8.380 nan 0.000 0.505 267 N N 2.344 120.918 118.700 -0.209 0.000 2.461 267 N HA -0.044 4.696 4.740 0.000 0.000 0.188 267 N C -0.352 175.148 175.510 -0.018 0.000 1.134 267 N CA 0.319 53.332 53.050 -0.061 0.000 0.878 267 N CB -0.084 38.385 38.487 -0.030 0.000 0.972 267 N HN 0.563 nan 8.380 nan 0.000 0.456 268 N N 0.058 118.739 118.700 -0.031 0.000 2.646 268 N HA 0.036 4.776 4.740 0.000 0.000 0.296 268 N C -1.463 174.141 175.510 0.156 0.000 1.886 268 N CA -0.481 52.607 53.050 0.062 0.000 0.855 268 N CB -0.309 38.215 38.487 0.061 0.000 1.336 268 N HN -0.116 nan 8.380 nan 0.000 0.496 269 F N 2.248 122.207 119.950 0.014 0.000 2.502 269 F HA 0.508 5.035 4.527 0.000 0.000 0.371 269 F C 0.129 175.993 175.800 0.107 0.000 1.083 269 F CA -0.772 57.268 58.000 0.067 0.000 1.174 269 F CB 0.425 39.455 39.000 0.049 0.000 1.096 269 F HN 0.256 nan 8.300 nan 0.000 0.545 270 A N 8.811 131.508 122.820 -0.204 0.000 3.317 270 A HA 0.415 4.736 4.320 0.000 0.000 0.307 270 A C -2.710 174.687 177.584 -0.313 0.000 1.003 270 A CA -1.299 50.600 52.037 -0.230 0.000 0.882 270 A CB -0.565 18.416 19.000 -0.032 0.000 1.136 270 A HN 0.518 nan 8.150 nan 0.000 0.488 271 P HA 0.291 nan 4.420 nan 0.000 0.268 271 P C 1.071 178.254 177.300 -0.195 0.000 1.208 271 P CA 1.876 64.757 63.100 -0.364 0.000 0.777 271 P CB 1.205 32.653 31.700 -0.421 0.000 0.875 272 G N 1.636 110.373 108.800 -0.105 0.000 2.399 272 G HA2 -0.178 3.783 3.960 0.000 0.000 0.216 272 G HA3 -0.178 3.783 3.960 0.000 0.000 0.216 272 G C 0.102 174.935 174.900 -0.111 0.000 1.096 272 G CA -0.404 44.637 45.100 -0.098 0.000 0.650 272 G HN 0.635 nan 8.290 nan 0.000 0.512 273 R N 1.072 121.482 120.500 -0.149 0.000 2.500 273 R HA 0.588 4.928 4.340 0.000 0.000 0.275 273 R C 1.366 177.584 176.300 -0.138 0.000 1.051 273 R CA -0.063 55.903 56.100 -0.224 0.000 1.088 273 R CB 0.166 30.178 30.300 -0.480 0.000 1.063 273 R HN 1.676 nan 8.270 nan 0.000 0.511 274 G N -0.346 108.361 108.800 -0.156 0.000 2.148 274 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 274 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 274 G C 0.328 175.221 174.900 -0.011 0.000 0.981 274 G CA 0.353 45.423 45.100 -0.050 0.000 0.670 274 G HN 0.911 nan 8.290 nan 0.000 0.528 275 A N -0.704 122.103 122.820 -0.022 0.000 2.386 275 A HA 0.762 5.082 4.320 0.000 0.000 0.248 275 A C 0.744 178.311 177.584 -0.029 0.000 1.082 275 A CA 0.516 52.546 52.037 -0.011 0.000 0.789 275 A CB 0.935 19.930 19.000 -0.007 0.000 1.025 275 A HN 1.974 nan 8.150 nan 0.000 0.490 276 V N -1.623 118.273 119.914 -0.030 0.000 2.823 276 V HA 0.840 4.960 4.120 0.000 0.000 0.312 276 V C 0.154 176.235 176.094 -0.022 0.000 1.072 276 V CA -0.106 62.173 62.300 -0.035 0.000 0.937 276 V CB 1.679 33.470 31.823 -0.053 0.000 1.013 276 V HN 1.586 nan 8.190 nan 0.000 0.430 277 A N 2.085 124.894 122.820 -0.018 0.000 2.965 277 A HA 0.483 4.803 4.320 0.000 0.000 0.304 277 A C 1.004 178.584 177.584 -0.008 0.000 1.214 277 A CA 0.413 52.444 52.037 -0.009 0.000 0.977 277 A CB -0.063 18.931 19.000 -0.009 0.000 1.127 277 A HN 0.999 nan 8.150 nan 0.000 0.572 278 T N -1.244 113.303 114.554 -0.011 0.000 3.014 278 T HA 0.332 4.683 4.350 0.000 0.000 0.250 278 T C 1.567 176.266 174.700 -0.002 0.000 1.060 278 T CA 1.324 63.418 62.100 -0.010 0.000 1.040 278 T CB -0.061 68.795 68.868 -0.019 0.000 0.971 278 T HN 1.467 nan 8.240 nan 0.000 0.497 279 G N 1.880 110.682 108.800 0.004 0.000 2.162 279 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 279 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 279 G C 0.421 175.332 174.900 0.018 0.000 0.976 279 G CA 1.061 46.170 45.100 0.014 0.000 0.655 279 G HN 0.928 nan 8.290 nan 0.000 0.533 280 T N -4.595 109.962 114.554 0.005 0.000 2.742 280 T HA 0.804 5.155 4.350 0.000 0.000 0.282 280 T C 1.331 176.015 174.700 -0.027 0.000 1.025 280 T CA 0.508 62.612 62.100 0.007 0.000 1.020 280 T CB 1.375 70.244 68.868 0.002 0.000 1.317 280 T HN 1.383 nan 8.240 nan 0.000 0.538 281 A N 0.363 123.160 122.820 -0.037 0.000 2.209 281 A HA 0.390 4.710 4.320 0.000 0.000 0.212 281 A C 1.305 178.791 177.584 -0.163 0.000 1.158 281 A CA 0.722 52.647 52.037 -0.186 0.000 0.742 281 A CB -0.787 18.125 19.000 -0.146 0.000 0.790 281 A HN 0.934 nan 8.150 nan 0.000 0.472 282 S N -0.922 114.732 115.700 -0.077 0.000 2.501 282 S HA 0.533 5.004 4.470 0.000 0.000 0.301 282 S C -2.223 172.348 174.600 -0.048 0.000 1.096 282 S CA -1.608 56.559 58.200 -0.055 0.000 1.063 282 S CB 1.537 64.724 63.200 -0.023 0.000 1.042 282 S HN 0.031 nan 8.310 nan 0.000 0.494 283 P HA 0.085 nan 4.420 nan 0.000 0.230 283 P C 0.053 177.339 177.300 -0.024 0.000 1.158 283 P CA 0.801 63.878 63.100 -0.037 0.000 0.769 283 P CB 0.125 31.802 31.700 -0.038 0.000 0.807 284 D N -1.643 118.746 120.400 -0.018 0.000 2.423 284 D HA 0.086 4.726 4.640 0.000 0.000 0.208 284 D C 0.415 176.711 176.300 -0.007 0.000 1.068 284 D CA 0.415 54.409 54.000 -0.010 0.000 0.860 284 D CB 0.767 41.564 40.800 -0.006 0.000 0.992 284 D HN 0.027 nan 8.370 nan 0.000 0.504 285 V N 1.566 121.475 119.914 -0.008 0.000 2.667 285 V HA 0.492 4.612 4.120 0.000 0.000 0.308 285 V C 0.062 176.153 176.094 -0.005 0.000 1.048 285 V CA -0.967 61.330 62.300 -0.004 0.000 0.928 285 V CB 2.503 34.325 31.823 -0.001 0.000 1.004 285 V HN 0.046 nan 8.190 nan 0.000 0.444 286 R N 3.019 123.518 120.500 -0.002 0.000 2.744 286 R HA 0.680 5.020 4.340 0.000 0.000 0.279 286 R C -0.750 175.552 176.300 0.003 0.000 0.977 286 R CA -0.941 55.159 56.100 -0.001 0.000 0.906 286 R CB 2.140 32.438 30.300 -0.003 0.000 1.197 286 R HN 0.664 nan 8.270 nan 0.000 0.463 287 R N 2.563 123.066 120.500 0.005 0.000 2.308 287 R HA 0.367 4.707 4.340 0.000 0.000 0.305 287 R C -1.211 175.093 176.300 0.007 0.000 1.053 287 R CA -0.425 55.680 56.100 0.008 0.000 0.957 287 R CB 1.268 31.576 30.300 0.013 0.000 1.022 287 R HN 0.496 nan 8.270 nan 0.000 0.461 288 V N 4.532 124.450 119.914 0.006 0.000 2.540 288 V HA 0.189 4.309 4.120 0.000 0.000 0.302 288 V C -0.297 175.801 176.094 0.006 0.000 1.035 288 V CA -0.799 61.504 62.300 0.005 0.000 0.873 288 V CB 1.722 33.547 31.823 0.004 0.000 0.992 288 V HN 0.765 nan 8.190 nan 0.000 0.428 289 Q N 3.456 123.260 119.800 0.006 0.000 2.296 289 Q HA 0.414 4.754 4.340 0.000 0.000 0.263 289 Q C -0.075 175.928 176.000 0.005 0.000 1.026 289 Q CA -0.203 55.603 55.803 0.006 0.000 0.912 289 Q CB 1.054 29.796 28.738 0.006 0.000 1.198 289 Q HN 0.784 nan 8.270 nan 0.000 0.407 290 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