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_i 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 -0.009 122.812 122.820 0.002 0.000 1.970 162 A HA 0.106 4.427 4.320 0.002 0.000 0.216 162 A C 1.306 178.892 177.584 0.002 0.000 1.170 162 A CA 2.281 54.319 52.037 0.002 0.000 0.645 162 A CB -0.683 18.318 19.000 0.002 0.000 0.816 162 A HN 1.034 nan 8.150 nan 0.000 0.447 163 D N -0.248 120.153 120.400 0.002 0.000 2.194 163 D HA -0.092 4.549 4.640 0.002 0.000 0.204 163 D C 1.636 177.938 176.300 0.003 0.000 0.964 163 D CA 1.286 55.288 54.000 0.003 0.000 0.846 163 D CB -0.270 40.532 40.800 0.003 0.000 0.962 163 D HN 0.296 nan 8.370 nan 0.000 0.490 164 K N 0.541 120.943 120.400 0.002 0.000 2.062 164 K HA 0.038 4.359 4.320 0.002 0.000 0.205 164 K C 1.979 178.580 176.600 0.002 0.000 1.051 164 K CA 0.926 57.214 56.287 0.002 0.000 0.941 164 K CB -0.047 32.454 32.500 0.002 0.000 0.719 164 K HN -0.003 nan 8.250 nan 0.000 0.440 165 K N 0.025 120.427 120.400 0.002 0.000 2.152 165 K HA -0.132 4.189 4.320 0.002 0.000 0.206 165 K C 2.127 178.728 176.600 0.002 0.000 1.048 165 K CA 1.362 57.651 56.287 0.002 0.000 0.933 165 K CB -0.000 32.501 32.500 0.002 0.000 0.721 165 K HN 0.010 nan 8.250 nan 0.000 0.447 166 R N 0.616 121.118 120.500 0.003 0.000 2.073 166 R HA -0.019 4.322 4.340 0.002 0.000 0.229 166 R C 2.294 178.597 176.300 0.004 0.000 1.120 166 R CA 1.150 57.252 56.100 0.003 0.000 0.967 166 R CB -0.172 30.131 30.300 0.004 0.000 0.862 166 R HN 0.305 nan 8.270 nan 0.000 0.436 167 I N 0.305 120.878 120.570 0.004 0.000 2.202 167 I HA -0.212 3.959 4.170 0.002 0.000 0.242 167 I C 1.252 177.372 176.117 0.004 0.000 1.091 167 I CA 1.772 63.075 61.300 0.004 0.000 1.368 167 I CB -0.403 37.600 38.000 0.004 0.000 1.058 167 I HN 0.190 nan 8.210 nan 0.000 0.410 168 T N 1.373 115.929 114.554 0.003 0.000 2.684 168 T HA -0.221 4.130 4.350 0.002 0.000 0.267 168 T C 1.911 176.613 174.700 0.003 0.000 1.036 168 T CA 1.529 63.630 62.100 0.003 0.000 1.148 168 T CB -0.265 68.604 68.868 0.002 0.000 0.863 168 T HN 0.436 nan 8.240 nan 0.000 0.436 169 Q N 0.741 120.543 119.800 0.003 0.000 2.096 169 Q HA -0.109 4.232 4.340 0.002 0.000 0.204 169 Q C 2.373 178.376 176.000 0.004 0.000 0.982 169 Q CA 1.475 57.280 55.803 0.002 0.000 0.850 169 Q CB -0.183 28.555 28.738 0.001 0.000 0.901 169 Q HN 0.526 nan 8.270 nan 0.000 0.422 170 K N 0.320 120.724 120.400 0.006 0.000 2.031 170 K HA -0.047 4.274 4.320 0.002 0.000 0.205 170 K C 2.245 178.852 176.600 0.012 0.000 1.049 170 K CA 0.505 56.798 56.287 0.010 0.000 0.939 170 K CB -0.188 32.318 32.500 0.010 0.000 0.717 170 K HN 0.122 nan 8.250 nan 0.000 0.438 171 L N 1.500 122.728 121.223 0.009 0.000 2.013 171 L HA -0.287 4.054 4.340 0.002 0.000 0.212 171 L C 2.550 179.426 176.870 0.010 0.000 1.073 171 L CA 1.604 56.449 54.840 0.009 0.000 0.753 171 L CB -0.173 41.889 42.059 0.005 0.000 0.890 171 L HN 0.154 nan 8.230 nan 0.000 0.432 172 K N -0.519 119.886 120.400 0.007 0.000 2.025 172 K HA -0.256 4.065 4.320 0.002 0.000 0.207 172 K C 2.079 178.687 176.600 0.014 0.000 1.049 172 K CA 1.404 57.694 56.287 0.006 0.000 0.933 172 K CB -0.083 32.419 32.500 0.003 0.000 0.714 172 K HN 0.203 nan 8.250 nan 0.000 0.438 173 Q N 0.092 119.900 119.800 0.014 0.000 2.458 173 Q HA -0.100 4.241 4.340 0.002 0.000 0.215 173 Q C -0.431 175.592 176.000 0.038 0.000 0.989 173 Q CA 1.436 57.252 55.803 0.020 0.000 0.895 173 Q CB 0.083 28.830 28.738 0.015 0.000 0.934 173 Q HN 0.210 nan 8.270 nan 0.000 0.475 174 T N -0.083 114.493 114.554 0.036 0.000 3.336 174 T HA 0.666 5.017 4.350 0.002 0.000 0.384 174 T C -0.890 173.832 174.700 0.036 0.000 1.704 174 T CA -0.047 62.082 62.100 0.048 0.000 1.334 174 T CB 1.023 69.919 68.868 0.047 0.000 1.131 174 T HN 0.118 nan 8.240 nan 0.000 0.684 175 A N 1.955 124.799 122.820 0.040 0.000 2.547 175 A HA 0.629 4.950 4.320 0.002 0.000 0.279 175 A C -0.765 176.861 177.584 0.070 0.000 1.088 175 A CA -0.664 51.388 52.037 0.026 0.000 0.796 175 A CB 0.621 19.601 19.000 -0.034 0.000 1.308 175 A HN 0.583 nan 8.150 nan 0.000 0.415 176 F N 2.951 122.852 119.950 -0.081 0.000 2.923 176 F HA 0.599 5.127 4.527 0.001 0.000 0.314 176 F C 0.744 176.474 175.800 -0.117 0.000 1.196 176 F CA -0.703 57.218 58.000 -0.132 0.000 1.320 176 F CB -0.124 38.799 39.000 -0.128 0.000 0.953 176 F HN 0.683 nan 8.300 nan 0.000 0.505 177 A N 0.829 123.571 122.820 -0.130 0.000 2.462 177 A HA 0.615 4.936 4.320 0.002 0.000 0.243 177 A C 0.809 178.262 177.584 -0.220 0.000 1.076 177 A CA 0.792 52.745 52.037 -0.141 0.000 0.773 177 A CB -0.551 18.405 19.000 -0.073 0.000 1.010 177 A HN 1.276 nan 8.150 nan 0.000 0.493 178 G N -0.777 107.922 108.800 -0.170 0.000 2.355 178 G HA2 0.527 4.488 3.960 0.002 0.000 0.619 178 G HA3 0.527 4.488 3.960 0.002 0.000 0.619 178 G C -0.088 174.756 174.900 -0.092 0.000 1.337 178 G CA -0.235 44.793 45.100 -0.119 0.000 0.993 178 G HN 2.208 nan 8.290 nan 0.000 0.599 179 A N 0.463 123.273 122.820 -0.016 0.000 2.587 179 A HA 0.481 4.802 4.320 0.002 0.000 0.235 179 A C 0.646 178.269 177.584 0.065 0.000 1.044 179 A CA 0.743 52.811 52.037 0.052 0.000 0.754 179 A CB 0.097 19.137 19.000 0.067 0.000 0.968 179 A HN 0.671 nan 8.150 nan 0.000 0.509 180 K N 1.418 121.815 120.400 -0.005 0.000 2.118 180 K HA 0.386 4.707 4.320 0.002 0.000 0.254 180 K C -0.576 175.841 176.600 -0.305 0.000 0.961 180 K CA -0.707 55.450 56.287 -0.218 0.000 0.876 180 K CB 1.432 33.816 32.500 -0.193 0.000 1.077 180 K HN 0.780 nan 8.250 nan 0.000 0.440 181 N N 0.778 119.183 118.700 -0.491 0.000 2.314 181 N HA 0.240 4.981 4.740 0.002 0.000 0.294 181 N C -1.055 174.294 175.510 -0.268 0.000 1.029 181 N CA -0.281 52.558 53.050 -0.353 0.000 0.845 181 N CB 0.671 38.896 38.487 -0.436 0.000 1.321 181 N HN 0.480 nan 8.380 nan 0.000 0.481 182 Y N 0.468 120.886 120.300 0.197 0.000 2.588 182 Y HA 0.299 4.850 4.550 0.002 0.000 0.247 182 Y C 0.290 176.330 175.900 0.234 0.000 1.157 182 Y CA -0.378 57.873 58.100 0.251 0.000 1.215 182 Y CB 0.632 39.156 38.460 0.107 0.000 1.245 182 Y HN 0.444 nan 8.280 nan 0.000 0.534 183 Q N 1.303 121.210 119.800 0.178 0.000 3.184 183 Q HA 0.117 4.458 4.340 0.002 0.000 0.288 183 Q C -1.383 174.546 176.000 -0.117 0.000 1.412 183 Q CA 0.052 55.882 55.803 0.045 0.000 0.991 183 Q CB -0.248 28.484 28.738 -0.009 0.000 1.688 183 Q HN 0.391 nan 8.270 nan 0.000 0.554 184 Y N -0.476 119.876 120.300 0.086 0.000 2.393 184 Y HA 0.428 4.979 4.550 0.002 0.000 0.341 184 Y C 0.363 176.299 175.900 0.060 0.000 0.988 184 Y CA -0.971 57.168 58.100 0.065 0.000 1.078 184 Y CB 1.401 39.874 38.460 0.021 0.000 1.203 184 Y HN 0.127 nan 8.280 nan 0.000 0.453 188 E N 1.311 121.540 120.200 0.048 0.000 2.186 188 E HA 0.418 4.769 4.350 0.002 0.000 0.255 188 E C -1.312 175.308 176.600 0.034 0.000 0.881 188 E CA -0.224 56.200 56.400 0.039 0.000 0.752 188 E CB 1.545 31.263 29.700 0.032 0.000 1.176 188 E HN 0.691 nan 8.360 nan 0.000 0.421 189 Q N 3.988 123.809 119.800 0.035 0.000 2.304 189 Q HA 0.321 4.662 4.340 0.002 0.000 0.270 189 Q C -1.823 174.193 176.000 0.026 0.000 1.035 189 Q CA -1.878 53.942 55.803 0.029 0.000 0.781 189 Q CB 2.275 31.031 28.738 0.030 0.000 1.261 189 Q HN 0.154 nan 8.270 nan 0.000 0.444 190 P HA -0.203 nan 4.420 nan 0.000 0.216 190 P C -0.449 176.862 177.300 0.018 0.000 1.150 190 P CA 1.168 64.279 63.100 0.018 0.000 0.837 190 P CB 0.308 32.016 31.700 0.014 0.000 0.786 194 S N 1.666 117.388 115.700 0.037 0.000 2.500 194 S HA -0.069 4.402 4.470 0.002 0.000 0.239 194 S C 1.664 176.290 174.600 0.043 0.000 0.989 194 S CA 1.246 59.466 58.200 0.032 0.000 0.951 194 S CB -0.424 62.786 63.200 0.015 0.000 0.759 194 S HN 0.524 nan 8.310 nan 0.000 0.523 195 I N -2.791 117.818 120.570 0.066 0.000 4.147 195 I HA 0.392 4.563 4.170 0.002 0.000 0.329 195 I C 0.088 176.344 176.117 0.231 0.000 1.424 195 I CA -0.781 60.574 61.300 0.093 0.000 1.127 195 I CB -0.025 37.996 38.000 0.035 0.000 1.128 195 I HN -0.011 nan 8.210 nan 0.000 0.417 196 Q N 3.762 123.674 119.800 0.187 0.000 2.395 196 Q HA 0.272 4.613 4.340 0.002 0.000 0.271 196 Q C -2.159 173.956 176.000 0.192 0.000 1.026 196 Q CA -1.392 54.516 55.803 0.174 0.000 0.900 196 Q CB 0.492 29.279 28.738 0.082 0.000 1.266 196 Q HN 0.227 nan 8.270 nan 0.000 0.430 197 P HA 0.064 nan 4.420 nan 0.000 0.282 197 P C -0.141 177.001 177.300 -0.263 0.000 1.259 197 P CA -0.267 62.609 63.100 -0.374 0.000 0.826 197 P CB 1.155 32.559 31.700 -0.495 0.000 1.064 198 V N 0.951 120.666 119.914 -0.332 0.000 2.535 198 V HA -0.004 4.117 4.120 0.002 0.000 0.246 198 V C 0.517 176.227 176.094 -0.640 0.000 1.045 198 V CA 1.473 63.528 62.300 -0.408 0.000 1.058 198 V CB -1.137 30.463 31.823 -0.371 0.000 0.689 198 V HN 0.636 nan 8.190 nan 0.000 0.461 199 H N -2.276 116.652 119.070 -0.237 0.000 2.894 199 H HA 0.683 5.240 4.556 0.002 0.000 0.367 199 H C -1.277 173.870 175.328 -0.301 0.000 1.144 199 H CA -0.609 55.304 56.048 -0.225 0.000 1.180 199 H CB 2.354 31.985 29.762 -0.218 0.000 1.758 199 H HN -0.059 nan 8.280 nan 0.000 0.541 200 V N 3.395 123.190 119.914 -0.199 0.000 2.588 200 V HA 0.435 4.556 4.120 0.002 0.000 0.304 200 V C -1.077 174.798 176.094 -0.366 0.000 1.042 200 V CA -0.698 61.232 62.300 -0.618 0.000 0.877 200 V CB 1.377 32.494 31.823 -1.177 0.000 0.996 200 V HN 0.782 nan 8.190 nan 0.000 0.425 201 W N 3.334 124.215 121.300 -0.699 0.000 3.005 201 W HA 0.766 5.427 4.660 0.003 0.000 0.343 201 W C -1.751 174.686 176.519 -0.136 0.000 1.243 201 W CA -0.952 56.206 57.345 -0.310 0.000 1.186 201 W CB 1.114 30.534 29.460 -0.068 0.000 1.453 201 W HN 0.700 nan 8.180 nan 0.000 0.575 202 D N -0.706 119.684 120.400 -0.016 0.000 2.752 202 D HA 0.277 4.918 4.640 0.002 0.000 0.313 202 D C -1.013 175.030 176.300 -0.428 0.000 1.225 202 D CA -0.642 53.285 54.000 -0.122 0.000 0.976 202 D CB 1.773 42.567 40.800 -0.011 0.000 1.443 202 D HN 0.235 nan 8.370 nan 0.000 0.515 203 N N -2.017 116.427 118.700 -0.427 0.000 2.143 203 N HA 0.062 4.803 4.740 0.002 0.000 0.222 203 N C -0.445 174.977 175.510 -0.147 0.000 1.264 203 N CA -0.282 52.455 53.050 -0.521 0.000 0.897 203 N CB -0.153 38.045 38.487 -0.481 0.000 1.092 203 N HN 0.510 nan 8.380 nan 0.000 0.516 204 Y N -0.917 119.347 120.300 -0.060 0.000 4.899 204 Y HA -0.373 4.178 4.550 0.001 0.000 0.241 204 Y C 1.583 177.511 175.900 0.047 0.000 0.976 204 Y CA 1.421 59.523 58.100 0.004 0.000 1.952 204 Y CB -1.155 37.274 38.460 -0.051 0.000 1.496 204 Y HN 0.137 nan 8.280 nan 0.000 0.545 205 R N -1.664 118.919 120.500 0.139 0.000 2.493 205 R HA 0.366 4.707 4.340 0.002 0.000 0.177 205 R C 0.047 176.649 176.300 0.504 0.000 0.861 205 R CA 0.205 56.419 56.100 0.191 0.000 1.083 205 R CB 0.593 30.854 30.300 -0.065 0.000 1.328 205 R HN 0.108 nan 8.270 nan 0.000 0.615 206 F N 0.511 120.553 119.950 0.153 0.000 2.556 206 F HA 0.453 4.981 4.527 0.001 0.000 0.327 206 F C -0.252 175.632 175.800 0.139 0.000 1.059 206 F CA -1.128 56.971 58.000 0.166 0.000 0.953 206 F CB 2.596 41.712 39.000 0.192 0.000 1.227 206 F HN -0.184 nan 8.300 nan 0.000 0.478 207 T N 1.892 116.541 114.554 0.159 0.000 2.848 207 T HA 0.406 4.757 4.350 0.002 0.000 0.285 207 T C -0.574 173.921 174.700 -0.341 0.000 0.995 207 T CA -0.799 61.232 62.100 -0.115 0.000 0.970 207 T CB 1.675 70.424 68.868 -0.199 0.000 0.976 207 T HN 0.416 nan 8.240 nan 0.000 0.441 208 R N 1.701 121.854 120.500 -0.579 0.000 2.294 208 R HA 0.514 4.855 4.340 0.002 0.000 0.319 208 R C -1.194 174.780 176.300 -0.542 0.000 0.984 208 R CA -0.589 55.178 56.100 -0.554 0.000 0.861 208 R CB 0.950 30.777 30.300 -0.788 0.000 1.104 208 R HN 0.450 nan 8.270 nan 0.000 0.451 209 F N 1.514 121.249 119.950 -0.359 0.000 2.402 209 F HA 0.254 4.782 4.527 0.002 0.000 0.355 209 F C 0.481 176.043 175.800 -0.397 0.000 1.123 209 F CA -0.655 57.107 58.000 -0.397 0.000 1.021 209 F CB 1.492 40.299 39.000 -0.322 0.000 1.160 209 F HN 0.381 nan 8.300 nan 0.000 0.451 210 E N 4.262 124.252 120.200 -0.349 0.000 2.158 210 E HA 0.495 4.846 4.350 0.002 0.000 0.271 210 E C -1.520 174.764 176.600 -0.528 0.000 0.911 210 E CA -0.452 55.805 56.400 -0.239 0.000 0.767 210 E CB 0.948 30.654 29.700 0.009 0.000 1.120 210 E HN 0.395 nan 8.360 nan 0.000 0.405 211 F N 3.769 123.739 119.950 0.033 0.000 2.483 211 F HA 0.449 4.977 4.527 0.002 0.000 0.329 211 F C -1.878 173.924 175.800 0.003 0.000 1.064 211 F CA -2.468 55.538 58.000 0.010 0.000 0.986 211 F CB 0.835 39.838 39.000 0.004 0.000 1.218 211 F HN 0.381 nan 8.300 nan 0.000 0.484 212 P HA -0.006 nan 4.420 nan 0.000 0.266 212 P C 0.098 177.453 177.300 0.091 0.000 1.193 212 P CA 0.363 63.514 63.100 0.086 0.000 0.770 212 P CB 0.602 32.341 31.700 0.066 0.000 0.836 213 A N 3.442 126.298 122.820 0.060 0.000 1.903 213 A HA -0.243 4.078 4.320 0.002 0.000 0.219 213 A C 1.552 179.162 177.584 0.044 0.000 1.191 213 A CA 1.920 53.988 52.037 0.052 0.000 0.638 213 A CB -0.919 18.103 19.000 0.036 0.000 0.823 213 A HN 0.580 nan 8.150 nan 0.000 0.451 214 N N -0.437 118.283 118.700 0.034 0.000 2.235 214 N HA 0.326 5.067 4.740 0.002 0.000 0.209 214 N C 0.118 175.638 175.510 0.017 0.000 1.122 214 N CA 0.652 53.715 53.050 0.021 0.000 0.845 214 N CB 0.219 38.715 38.487 0.014 0.000 1.004 214 N HN 0.484 nan 8.380 nan 0.000 0.499 215 A N 0.849 123.688 122.820 0.032 0.000 2.371 215 A HA 0.175 4.496 4.320 0.002 0.000 0.257 215 A C 0.353 177.920 177.584 -0.028 0.000 1.089 215 A CA -0.356 51.691 52.037 0.016 0.000 0.794 215 A CB 0.462 19.495 19.000 0.056 0.000 1.029 215 A HN 0.228 nan 8.150 nan 0.000 0.488 216 E N 0.956 121.124 120.200 -0.054 0.000 2.465 216 E HA 0.033 4.384 4.350 0.002 0.000 0.260 216 E C -0.664 175.821 176.600 -0.193 0.000 0.980 216 E CA 0.095 56.438 56.400 -0.095 0.000 0.927 216 E CB 0.407 30.058 29.700 -0.082 0.000 0.934 216 E HN 0.475 nan 8.360 nan 0.000 0.459 217 L N 6.139 127.233 121.223 -0.213 0.000 2.385 217 L HA 0.163 4.504 4.340 0.002 0.000 0.281 217 L C -1.413 175.238 176.870 -0.365 0.000 1.106 217 L CA -1.450 53.175 54.840 -0.357 0.000 0.856 217 L CB 0.160 42.082 42.059 -0.228 0.000 1.186 217 L HN 0.411 nan 8.230 nan 0.000 0.453 218 P HA 0.183 nan 4.420 nan 0.000 0.293 218 P C -1.163 175.960 177.300 -0.294 0.000 1.304 218 P CA -0.597 62.299 63.100 -0.341 0.000 0.767 218 P CB 1.103 32.597 31.700 -0.343 0.000 1.247 219 Q N -0.408 119.298 119.800 -0.157 0.000 2.301 219 Q HA 0.527 4.868 4.340 0.002 0.000 0.267 219 Q C -1.207 174.662 176.000 -0.218 0.000 1.035 219 Q CA -0.917 54.786 55.803 -0.166 0.000 0.856 219 Q CB 1.429 30.157 28.738 -0.016 0.000 1.337 219 Q HN 0.340 nan 8.270 nan 0.000 0.450 220 V N 1.732 121.365 119.914 -0.469 0.000 2.680 220 V HA 0.754 4.876 4.120 0.002 0.000 0.309 220 V C -1.613 174.087 176.094 -0.656 0.000 1.052 220 V CA -0.307 61.711 62.300 -0.471 0.000 0.908 220 V CB 1.309 32.688 31.823 -0.740 0.000 1.001 220 V HN 0.823 nan 8.190 nan 0.000 0.431 224 S N 3.663 119.253 115.700 -0.183 0.000 2.608 224 S HA 0.560 5.031 4.470 0.002 0.000 0.261 224 S C 1.623 176.158 174.600 -0.108 0.000 1.314 224 S CA 0.614 58.728 58.200 -0.144 0.000 0.992 224 S CB 1.487 64.639 63.200 -0.080 0.000 0.935 224 S HN 0.788 nan 8.310 nan 0.000 0.564 225 A N 2.012 124.797 122.820 -0.058 0.000 2.042 225 A HA -0.101 4.220 4.320 0.002 0.000 0.222 225 A C 2.408 179.984 177.584 -0.012 0.000 1.167 225 A CA 2.394 54.424 52.037 -0.010 0.000 0.649 225 A CB -1.547 17.475 19.000 0.038 0.000 0.809 225 A HN 1.373 nan 8.150 nan 0.000 0.457 226 S N -2.066 113.623 115.700 -0.020 0.000 2.474 226 S HA 0.284 4.755 4.470 0.002 0.000 0.235 226 S C 1.619 176.205 174.600 -0.022 0.000 0.997 226 S CA 1.302 59.493 58.200 -0.016 0.000 0.949 226 S CB -0.388 62.803 63.200 -0.015 0.000 0.766 226 S HN 1.983 nan 8.310 nan 0.000 0.517 227 G N 0.716 109.494 108.800 -0.037 0.000 2.234 227 G HA2 -0.218 3.743 3.960 0.002 0.000 0.235 227 G HA3 -0.218 3.743 3.960 0.002 0.000 0.235 227 G C -0.018 174.856 174.900 -0.044 0.000 0.997 227 G CA 0.083 45.160 45.100 -0.039 0.000 0.623 227 G HN 0.594 nan 8.290 nan 0.000 0.514 228 K N 1.066 121.440 120.400 -0.042 0.000 2.144 228 K HA 0.438 4.759 4.320 0.002 0.000 0.270 228 K C 0.209 176.780 176.600 -0.049 0.000 1.005 228 K CA -0.581 55.682 56.287 -0.040 0.000 0.932 228 K CB 1.640 34.123 32.500 -0.029 0.000 1.021 228 K HN 0.358 nan 8.250 nan 0.000 0.462 229 E N 1.317 121.492 120.200 -0.042 0.000 2.414 229 E HA 0.015 4.367 4.350 0.002 0.000 0.263 229 E C -0.964 175.635 176.600 -0.001 0.000 1.000 229 E CA 0.448 56.831 56.400 -0.028 0.000 0.914 229 E CB 0.665 30.342 29.700 -0.038 0.000 0.948 229 E HN 0.364 nan 8.360 nan 0.000 0.444 230 T N 4.146 118.728 114.554 0.045 0.000 2.933 230 T HA 0.234 4.585 4.350 0.002 0.000 0.305 230 T C -1.193 173.606 174.700 0.165 0.000 1.092 230 T CA -0.746 61.392 62.100 0.065 0.000 1.008 230 T CB 0.948 69.812 68.868 -0.006 0.000 1.102 230 T HN 0.405 nan 8.240 nan 0.000 0.469 231 L N 6.581 127.910 121.223 0.177 0.000 2.325 231 L HA 0.501 4.842 4.340 0.002 0.000 0.284 231 L C -1.954 174.931 176.870 0.024 0.000 1.089 231 L CA -1.026 53.904 54.840 0.149 0.000 0.836 231 L CB -0.052 42.112 42.059 0.176 0.000 1.184 231 L HN 0.404 nan 8.230 nan 0.000 0.444 232 P HA 0.372 nan 4.420 nan 0.000 0.301 232 P C -1.273 176.000 177.300 -0.044 0.000 1.309 232 P CA -0.723 62.372 63.100 -0.009 0.000 0.782 232 P CB 1.004 32.736 31.700 0.054 0.000 1.282 233 N N -0.486 118.190 118.700 -0.040 0.000 2.405 233 N HA 0.463 5.204 4.740 0.002 0.000 0.299 233 N C -0.397 175.043 175.510 -0.117 0.000 1.075 233 N CA -0.140 52.873 53.050 -0.062 0.000 0.884 233 N CB 1.443 39.910 38.487 -0.034 0.000 1.194 233 N HN 0.551 nan 8.380 nan 0.000 0.491 234 S N -0.108 115.513 115.700 -0.131 0.000 2.567 234 S HA 0.502 4.973 4.470 0.002 0.000 0.270 234 S C -1.427 173.067 174.600 -0.176 0.000 1.152 234 S CA -0.978 57.077 58.200 -0.240 0.000 0.835 234 S CB 2.163 65.204 63.200 -0.265 0.000 1.115 234 S HN 0.659 nan 8.310 nan 0.000 0.459 235 H N -0.767 118.225 119.070 -0.130 0.000 2.928 235 H HA 0.785 5.342 4.556 0.002 0.000 0.371 235 H C -0.504 174.781 175.328 -0.072 0.000 1.186 235 H CA -0.930 55.067 56.048 -0.085 0.000 1.134 235 H CB 1.078 30.800 29.762 -0.065 0.000 1.824 235 H HN 0.914 nan 8.280 nan 0.000 0.554 236 V N 0.448 120.383 119.914 0.035 0.000 2.567 236 V HA 0.604 4.725 4.120 0.002 0.000 0.289 236 V C 0.565 176.710 176.094 0.085 0.000 1.049 236 V CA -0.576 61.731 62.300 0.012 0.000 0.969 236 V CB 0.667 32.495 31.823 0.008 0.000 0.995 236 V HN 0.729 nan 8.190 nan 0.000 0.471 237 V N 1.301 121.244 119.914 0.049 0.000 2.960 237 V HA 1.114 5.235 4.120 0.002 0.000 0.315 237 V C 0.263 176.381 176.094 0.040 0.000 1.087 237 V CA -0.074 62.262 62.300 0.060 0.000 0.982 237 V CB 0.982 32.833 31.823 0.048 0.000 1.039 237 V HN 2.677 nan 8.190 nan 0.000 0.437 238 G N 1.570 110.395 108.800 0.043 0.000 2.697 238 G HA2 -0.089 3.872 3.960 0.002 0.000 0.686 238 G HA3 -0.089 3.872 3.960 0.002 0.000 0.686 238 G C -0.088 174.834 174.900 0.038 0.000 1.179 238 G CA 0.064 45.190 45.100 0.042 0.000 0.765 238 G HN 1.065 nan 8.290 nan 0.000 0.649 239 E N 0.247 120.469 120.200 0.035 0.000 2.187 239 E HA -0.197 4.154 4.350 0.002 0.000 0.199 239 E C 1.739 178.356 176.600 0.028 0.000 1.004 239 E CA 1.534 57.952 56.400 0.029 0.000 0.813 239 E CB 0.029 29.746 29.700 0.029 0.000 0.736 239 E HN 0.432 nan 8.360 nan 0.000 0.468 240 N N -0.068 118.652 118.700 0.034 0.000 2.236 240 N HA 0.085 4.826 4.740 0.002 0.000 0.196 240 N C -0.394 175.137 175.510 0.035 0.000 1.114 240 N CA 0.077 53.147 53.050 0.033 0.000 0.859 240 N CB 0.608 39.118 38.487 0.038 0.000 0.982 240 N HN 0.017 nan 8.380 nan 0.000 0.493 241 R N 0.285 120.807 120.500 0.036 0.000 3.525 241 R HA -0.204 4.137 4.340 0.002 0.000 0.276 241 R C -0.137 176.190 176.300 0.045 0.000 1.116 241 R CA 1.078 57.197 56.100 0.032 0.000 0.745 241 R CB -2.468 27.843 30.300 0.017 0.000 1.185 241 R HN 0.628 nan 8.270 nan 0.000 0.454 242 N N -0.715 118.029 118.700 0.073 0.000 2.177 242 N HA 0.230 4.971 4.740 0.002 0.000 0.218 242 N C -0.114 175.514 175.510 0.195 0.000 1.182 242 N CA -0.517 52.612 53.050 0.132 0.000 0.882 242 N CB 0.820 39.383 38.487 0.125 0.000 1.052 242 N HN 0.160 nan 8.380 nan 0.000 0.519 243 I N 1.464 122.105 120.570 0.118 0.000 2.418 243 I HA 0.364 4.535 4.170 0.002 0.000 0.287 243 I C -0.730 175.407 176.117 0.034 0.000 1.008 243 I CA -0.886 60.465 61.300 0.085 0.000 1.104 243 I CB 2.081 40.091 38.000 0.018 0.000 1.264 243 I HN 0.037 nan 8.210 nan 0.000 0.438 244 I N 5.801 126.411 120.570 0.066 0.000 2.312 244 I HA 0.231 4.402 4.170 0.002 0.000 0.290 244 I C 0.189 176.210 176.117 -0.161 0.000 1.008 244 I CA -0.300 60.969 61.300 -0.052 0.000 1.226 244 I CB 1.133 39.122 38.000 -0.019 0.000 1.371 244 I HN 0.607 nan 8.210 nan 0.000 0.468 245 E N 6.798 126.774 120.200 -0.373 0.000 2.055 245 E HA 0.343 4.694 4.350 0.002 0.000 0.274 245 E C -1.117 175.129 176.600 -0.590 0.000 0.949 245 E CA -0.608 55.493 56.400 -0.499 0.000 0.775 245 E CB 1.049 30.410 29.700 -0.564 0.000 1.097 245 E HN 0.378 nan 8.360 nan 0.000 0.404 246 V N 4.617 124.318 119.914 -0.354 0.000 2.583 246 V HA 0.046 4.167 4.120 0.002 0.000 0.287 246 V C 0.605 176.446 176.094 -0.422 0.000 1.051 246 V CA -0.188 61.940 62.300 -0.286 0.000 1.010 246 V CB 1.351 33.136 31.823 -0.064 0.000 0.988 246 V HN 0.775 nan 8.190 nan 0.000 0.478 247 E N 2.190 122.077 120.200 -0.522 0.000 2.330 247 E HA 0.234 4.585 4.350 0.002 0.000 0.210 247 E C 0.216 176.688 176.600 -0.214 0.000 1.256 247 E CA 0.076 55.907 56.400 -0.949 0.000 1.346 247 E CB 0.260 29.596 29.700 -0.606 0.000 1.308 247 E HN 0.738 nan 8.360 nan 0.000 0.441 248 T N -1.248 113.357 114.554 0.084 0.000 2.700 248 T HA 0.351 4.702 4.350 0.002 0.000 0.307 248 T C -1.950 173.022 174.700 0.454 0.000 1.580 248 T CA -0.594 61.689 62.100 0.304 0.000 0.992 248 T CB 1.744 70.746 68.868 0.223 0.000 1.577 248 T HN -0.054 nan 8.240 nan 0.000 0.496 249 V N 1.050 121.238 119.914 0.457 0.000 2.876 249 V HA 1.004 5.125 4.120 0.002 0.000 0.312 249 V C -0.908 175.476 176.094 0.484 0.000 1.085 249 V CA 0.239 62.875 62.300 0.560 0.000 0.945 249 V CB 1.597 33.701 31.823 0.468 0.000 1.017 249 V HN 1.383 nan 8.190 nan 0.000 0.428 250 A N 4.046 127.095 122.820 0.381 0.000 2.610 250 A HA 0.659 4.980 4.320 0.002 0.000 0.291 250 A C 0.024 177.190 177.584 -0.698 0.000 1.086 250 A CA -0.031 51.758 52.037 -0.413 0.000 0.677 250 A CB 1.701 20.233 19.000 -0.779 0.000 1.278 250 A HN 0.831 nan 8.150 nan 0.000 0.414 251 K N 0.158 119.794 120.400 -1.274 0.000 2.103 251 K HA 0.059 4.380 4.320 0.002 0.000 0.204 251 K C 0.517 176.959 176.600 -0.264 0.000 1.052 251 K CA 2.211 58.065 56.287 -0.722 0.000 0.945 251 K CB 0.095 32.224 32.500 -0.619 0.000 0.722 251 K HN 0.686 nan 8.250 nan 0.000 0.443 252 E N -1.653 118.325 120.200 -0.371 0.000 2.392 252 E HA 0.325 4.676 4.350 0.002 0.000 0.279 252 E C -1.679 174.708 176.600 -0.355 0.000 0.964 252 E CA -0.866 55.447 56.400 -0.144 0.000 0.777 252 E CB 0.886 30.532 29.700 -0.089 0.000 1.249 252 E HN 0.077 nan 8.360 nan 0.000 0.449 253 W N 1.303 122.683 121.300 0.134 0.000 3.029 253 W HA 0.581 5.242 4.660 0.001 0.000 0.339 253 W C -0.518 176.080 176.519 0.131 0.000 1.198 253 W CA -0.743 56.698 57.345 0.159 0.000 1.148 253 W CB 1.374 31.024 29.460 0.316 0.000 1.451 253 W HN 0.166 nan 8.180 nan 0.000 0.564 254 R N 1.689 122.416 120.500 0.379 0.000 2.628 254 R HA 0.591 4.932 4.340 0.002 0.000 0.288 254 R C -1.247 175.194 176.300 0.236 0.000 0.980 254 R CA -0.992 55.267 56.100 0.264 0.000 0.891 254 R CB 1.894 32.316 30.300 0.202 0.000 1.188 254 R HN 0.535 nan 8.270 nan 0.000 0.450 255 I N 3.287 123.966 120.570 0.182 0.000 2.377 255 I HA 0.472 4.643 4.170 0.002 0.000 0.293 255 I C 0.139 176.330 176.117 0.123 0.000 0.987 255 I CA -0.567 60.807 61.300 0.123 0.000 1.185 255 I CB 1.348 39.450 38.000 0.169 0.000 1.341 255 I HN 0.244 nan 8.210 nan 0.000 0.455 256 R N 5.649 126.219 120.500 0.117 0.000 2.651 256 R HA 0.739 5.080 4.340 0.002 0.000 0.278 256 R C -1.802 174.523 176.300 0.043 0.000 1.010 256 R CA -1.029 55.125 56.100 0.090 0.000 0.896 256 R CB 2.836 33.201 30.300 0.108 0.000 1.211 256 R HN 0.330 nan 8.270 nan 0.000 0.456 257 L N 1.605 122.834 121.223 0.010 0.000 2.580 257 L HA 0.482 4.823 4.340 0.002 0.000 0.266 257 L C 0.371 177.234 176.870 -0.011 0.000 0.955 257 L CA 0.695 55.527 54.840 -0.013 0.000 0.886 257 L CB 1.722 43.754 42.059 -0.045 0.000 1.263 257 L HN 0.870 nan 8.230 nan 0.000 0.406 258 G N 4.016 112.808 108.800 -0.013 0.000 2.611 258 G HA2 -0.339 3.622 3.960 0.002 0.000 0.301 258 G HA3 -0.339 3.622 3.960 0.002 0.000 0.301 258 G C 0.388 175.279 174.900 -0.014 0.000 1.233 258 G CA 0.588 45.679 45.100 -0.015 0.000 0.993 258 G HN 0.632 nan 8.290 nan 0.000 0.553 259 D N 1.831 122.225 120.400 -0.011 0.000 2.342 259 D HA 0.184 4.825 4.640 0.002 0.000 0.221 259 D C 0.849 177.148 176.300 -0.002 0.000 1.101 259 D CA 0.326 54.320 54.000 -0.010 0.000 0.837 259 D CB 0.109 40.903 40.800 -0.009 0.000 0.938 259 D HN 0.351 nan 8.370 nan 0.000 0.508 260 K N 0.501 120.903 120.400 0.003 0.000 2.174 260 K HA 0.427 4.748 4.320 0.002 0.000 0.275 260 K C -0.442 176.173 176.600 0.024 0.000 1.015 260 K CA -0.466 55.829 56.287 0.014 0.000 0.933 260 K CB 2.929 35.437 32.500 0.014 0.000 1.025 260 K HN -0.192 nan 8.250 nan 0.000 0.463 261 V N 2.620 122.556 119.914 0.036 0.000 2.888 261 V HA 0.413 4.534 4.120 0.002 0.000 0.309 261 V C -1.564 174.573 176.094 0.073 0.000 1.114 261 V CA -0.737 61.595 62.300 0.054 0.000 0.940 261 V CB 2.301 34.148 31.823 0.040 0.000 1.021 261 V HN 0.463 nan 8.190 nan 0.000 0.426 262 V N 5.297 125.273 119.914 0.103 0.000 2.531 262 V HA 0.727 4.848 4.120 0.002 0.000 0.301 262 V C 0.672 176.857 176.094 0.151 0.000 1.034 262 V CA -0.053 62.319 62.300 0.120 0.000 0.865 262 V CB 1.707 33.613 31.823 0.139 0.000 0.995 262 V HN 1.096 nan 8.190 nan 0.000 0.424 263 G N 2.978 111.861 108.800 0.139 0.000 2.390 263 G HA2 0.544 4.505 3.960 0.002 0.000 0.270 263 G HA3 0.544 4.505 3.960 0.002 0.000 0.270 263 G C -0.913 174.112 174.900 0.209 0.000 1.211 263 G CA -0.229 44.969 45.100 0.164 0.000 0.842 263 G HN 0.583 nan 8.290 nan 0.000 0.519 264 V N 2.716 122.806 119.914 0.294 0.000 2.569 264 V HA 0.527 4.648 4.120 0.002 0.000 0.301 264 V C -0.038 176.310 176.094 0.425 0.000 1.044 264 V CA -0.865 61.648 62.300 0.355 0.000 0.874 264 V CB 1.771 33.849 31.823 0.426 0.000 1.002 264 V HN 0.899 nan 8.190 nan 0.000 0.424 265 R N 3.588 124.292 120.500 0.340 0.000 2.599 265 R HA 0.501 4.842 4.340 0.002 0.000 0.295 265 R C -0.733 175.667 176.300 0.167 0.000 0.963 265 R CA -0.629 55.619 56.100 0.247 0.000 0.883 265 R CB 1.406 31.785 30.300 0.132 0.000 1.171 265 R HN 0.708 nan 8.270 nan 0.000 0.450 266 N N 3.220 121.951 118.700 0.052 0.000 2.439 266 N HA 0.089 4.830 4.740 0.002 0.000 0.249 266 N C -0.626 174.778 175.510 -0.177 0.000 1.003 266 N CA -0.254 52.590 53.050 -0.343 0.000 0.942 266 N CB 1.010 39.409 38.487 -0.147 0.000 1.115 266 N HN 0.592 nan 8.380 nan 0.000 0.505 267 N N 2.344 120.917 118.700 -0.211 0.000 2.461 267 N HA -0.050 4.691 4.740 0.002 0.000 0.188 267 N C -0.412 175.085 175.510 -0.021 0.000 1.134 267 N CA 0.332 53.344 53.050 -0.064 0.000 0.878 267 N CB -0.088 38.380 38.487 -0.032 0.000 0.972 267 N HN 0.565 nan 8.380 nan 0.000 0.456 268 N N 0.152 118.828 118.700 -0.039 0.000 2.664 268 N HA 0.048 4.789 4.740 0.002 0.000 0.287 268 N C -1.606 173.994 175.510 0.150 0.000 1.869 268 N CA -0.479 52.606 53.050 0.058 0.000 0.832 268 N CB -0.283 38.240 38.487 0.060 0.000 1.293 268 N HN -0.123 nan 8.380 nan 0.000 0.498 269 F N 2.210 122.168 119.950 0.014 0.000 2.471 269 F HA 0.586 5.114 4.527 0.001 0.000 0.365 269 F C 0.010 175.872 175.800 0.103 0.000 1.095 269 F CA -0.879 57.160 58.000 0.064 0.000 1.174 269 F CB 0.622 39.649 39.000 0.046 0.000 1.105 269 F HN 0.286 nan 8.300 nan 0.000 0.535 270 A N 8.622 131.301 122.820 -0.235 0.000 3.370 270 A HA 0.420 4.741 4.320 0.002 0.000 0.295 270 A C -2.774 174.608 177.584 -0.336 0.000 1.030 270 A CA -1.260 50.631 52.037 -0.242 0.000 0.883 270 A CB -0.535 18.445 19.000 -0.032 0.000 1.191 270 A HN 0.504 nan 8.150 nan 0.000 0.507 271 P HA 0.316 nan 4.420 nan 0.000 0.268 271 P C 1.084 178.258 177.300 -0.211 0.000 1.208 271 P CA 1.860 64.728 63.100 -0.388 0.000 0.777 271 P CB 1.208 32.650 31.700 -0.431 0.000 0.875 272 G N 1.537 110.267 108.800 -0.117 0.000 2.399 272 G HA2 -0.174 3.787 3.960 0.002 0.000 0.216 272 G HA3 -0.174 3.787 3.960 0.002 0.000 0.216 272 G C 0.118 174.947 174.900 -0.119 0.000 1.096 272 G CA -0.411 44.625 45.100 -0.106 0.000 0.650 272 G HN 0.635 nan 8.290 nan 0.000 0.512 273 R N 0.978 121.383 120.500 -0.159 0.000 2.528 273 R HA 0.597 4.938 4.340 0.002 0.000 0.271 273 R C 1.356 177.566 176.300 -0.149 0.000 1.056 273 R CA -0.056 55.906 56.100 -0.230 0.000 1.117 273 R CB 0.189 30.209 30.300 -0.466 0.000 1.085 273 R HN 1.643 nan 8.270 nan 0.000 0.530 274 G N -0.446 108.255 108.800 -0.166 0.000 2.162 274 G HA2 -0.294 3.667 3.960 0.002 0.000 0.260 274 G HA3 -0.294 3.667 3.960 0.002 0.000 0.260 274 G C 0.334 175.220 174.900 -0.024 0.000 0.976 274 G CA 0.356 45.422 45.100 -0.058 0.000 0.655 274 G HN 0.914 nan 8.290 nan 0.000 0.533 275 A N -0.743 122.057 122.820 -0.033 0.000 2.366 275 A HA 0.776 5.097 4.320 0.002 0.000 0.249 275 A C 0.705 178.268 177.584 -0.036 0.000 1.084 275 A CA 0.524 52.549 52.037 -0.020 0.000 0.794 275 A CB 0.954 19.945 19.000 -0.015 0.000 1.034 275 A HN 1.982 nan 8.150 nan 0.000 0.491 276 V N -1.845 118.048 119.914 -0.035 0.000 2.789 276 V HA 0.814 4.935 4.120 0.002 0.000 0.311 276 V C 0.119 176.199 176.094 -0.025 0.000 1.073 276 V CA -0.053 62.223 62.300 -0.040 0.000 0.921 276 V CB 1.545 33.331 31.823 -0.060 0.000 1.009 276 V HN 1.592 nan 8.190 nan 0.000 0.426 277 A N 2.243 125.051 122.820 -0.021 0.000 2.708 277 A HA 0.418 4.739 4.320 0.002 0.000 0.293 277 A C 1.183 178.762 177.584 -0.009 0.000 1.303 277 A CA 0.497 52.527 52.037 -0.011 0.000 0.949 277 A CB -0.137 18.857 19.000 -0.011 0.000 1.121 277 A HN 0.991 nan 8.150 nan 0.000 0.542 278 T N -1.127 113.419 114.554 -0.013 0.000 3.054 278 T HA 0.305 4.656 4.350 0.002 0.000 0.259 278 T C 1.617 176.315 174.700 -0.003 0.000 1.092 278 T CA 1.536 63.629 62.100 -0.011 0.000 1.121 278 T CB -0.089 68.767 68.868 -0.021 0.000 0.912 278 T HN 1.438 nan 8.240 nan 0.000 0.489 279 G N 1.489 110.291 108.800 0.004 0.000 2.176 279 G HA2 -0.244 3.717 3.960 0.002 0.000 0.253 279 G HA3 -0.244 3.717 3.960 0.002 0.000 0.253 279 G C 0.430 175.342 174.900 0.020 0.000 0.979 279 G CA 0.901 46.010 45.100 0.015 0.000 0.641 279 G HN 0.945 nan 8.290 nan 0.000 0.530 280 T N -4.208 110.351 114.554 0.008 0.000 2.804 280 T HA 0.804 5.155 4.350 0.002 0.000 0.290 280 T C 1.307 175.994 174.700 -0.022 0.000 1.099 280 T CA 0.547 62.654 62.100 0.011 0.000 1.011 280 T CB 1.370 70.239 68.868 0.003 0.000 1.291 280 T HN 1.440 nan 8.240 nan 0.000 0.523 281 A N 0.472 123.275 122.820 -0.029 0.000 2.172 281 A HA 0.365 4.686 4.320 0.002 0.000 0.216 281 A C 1.317 178.796 177.584 -0.175 0.000 1.154 281 A CA 0.884 52.814 52.037 -0.177 0.000 0.701 281 A CB -0.825 18.093 19.000 -0.135 0.000 0.789 281 A HN 0.993 nan 8.150 nan 0.000 0.465 282 S N -1.196 114.451 115.700 -0.087 0.000 2.537 282 S HA 0.547 5.018 4.470 0.002 0.000 0.301 282 S C -2.309 172.256 174.600 -0.059 0.000 1.092 282 S CA -1.586 56.572 58.200 -0.069 0.000 1.048 282 S CB 1.593 64.773 63.200 -0.034 0.000 1.053 282 S HN 0.021 nan 8.310 nan 0.000 0.501 283 P HA 0.136 nan 4.420 nan 0.000 0.233 283 P C -0.033 177.249 177.300 -0.030 0.000 1.167 283 P CA 0.714 63.786 63.100 -0.045 0.000 0.770 283 P CB 0.114 31.786 31.700 -0.047 0.000 0.837 284 D N -1.628 118.757 120.400 -0.025 0.000 2.441 284 D HA 0.107 4.749 4.640 0.002 0.000 0.210 284 D C 0.204 176.497 176.300 -0.012 0.000 1.102 284 D CA 0.378 54.368 54.000 -0.016 0.000 0.840 284 D CB 0.999 41.792 40.800 -0.012 0.000 0.990 284 D HN 0.015 nan 8.370 nan 0.000 0.505 285 V N 1.602 121.508 119.914 -0.013 0.000 2.680 285 V HA 0.477 4.598 4.120 0.002 0.000 0.309 285 V C -0.051 176.038 176.094 -0.008 0.000 1.052 285 V CA -1.025 61.271 62.300 -0.008 0.000 0.908 285 V CB 2.675 34.495 31.823 -0.005 0.000 1.001 285 V HN 0.029 nan 8.190 nan 0.000 0.431 286 R N 3.174 123.672 120.500 -0.004 0.000 2.750 286 R HA 0.718 5.059 4.340 0.002 0.000 0.281 286 R C -0.645 175.656 176.300 0.001 0.000 0.972 286 R CA -0.950 55.148 56.100 -0.003 0.000 0.912 286 R CB 2.199 32.496 30.300 -0.004 0.000 1.187 286 R HN 0.659 nan 8.270 nan 0.000 0.464 287 R N 2.362 122.865 120.500 0.004 0.000 2.308 287 R HA 0.355 4.697 4.340 0.002 0.000 0.305 287 R C -1.203 175.101 176.300 0.006 0.000 1.053 287 R CA -0.437 55.668 56.100 0.008 0.000 0.957 287 R CB 1.247 31.555 30.300 0.013 0.000 1.022 287 R HN 0.496 nan 8.270 nan 0.000 0.461 288 V N 4.503 124.420 119.914 0.006 0.000 2.540 288 V HA 0.187 4.308 4.120 0.002 0.000 0.302 288 V C -0.314 175.784 176.094 0.006 0.000 1.035 288 V CA -0.793 61.510 62.300 0.005 0.000 0.873 288 V CB 1.716 33.541 31.823 0.003 0.000 0.992 288 V HN 0.766 nan 8.190 nan 0.000 0.428 289 Q N 3.508 123.311 119.800 0.006 0.000 2.323 289 Q HA 0.410 4.751 4.340 0.002 0.000 0.257 289 Q C -0.042 175.961 176.000 0.005 0.000 1.022 289 Q CA -0.211 55.596 55.803 0.006 0.000 0.919 289 Q CB 1.034 29.775 28.738 0.006 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 4.171 4.170 0.002 0.000 0.288 290 I CA 0.000 61.302 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