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_B 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 -0.035 122.787 122.820 0.002 0.000 1.970 162 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 162 A C 1.292 178.878 177.584 0.003 0.000 1.170 162 A CA 2.281 54.319 52.037 0.003 0.000 0.645 162 A CB -0.664 18.337 19.000 0.002 0.000 0.816 162 A HN 1.032 nan 8.150 nan 0.000 0.447 163 D N -0.347 120.055 120.400 0.003 0.000 2.234 163 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 163 D C 1.626 177.928 176.300 0.003 0.000 0.962 163 D CA 1.207 55.209 54.000 0.003 0.000 0.855 163 D CB -0.248 40.554 40.800 0.003 0.000 0.951 163 D HN 0.284 nan 8.370 nan 0.000 0.500 164 K N 0.620 121.022 120.400 0.003 0.000 2.062 164 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 164 K C 1.974 178.576 176.600 0.003 0.000 1.051 164 K CA 0.946 57.235 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 -0.004 nan 8.250 nan 0.000 0.440 165 K N 0.063 120.465 120.400 0.003 0.000 2.152 165 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 165 K C 2.127 178.729 176.600 0.003 0.000 1.048 165 K CA 1.420 57.709 56.287 0.003 0.000 0.933 165 K CB -0.005 32.497 32.500 0.003 0.000 0.721 165 K HN 0.014 nan 8.250 nan 0.000 0.447 166 R N 0.529 121.031 120.500 0.004 0.000 2.093 166 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 166 R C 2.288 178.591 176.300 0.005 0.000 1.101 166 R CA 1.017 57.120 56.100 0.004 0.000 0.979 166 R CB -0.138 30.165 30.300 0.004 0.000 0.877 166 R HN 0.302 nan 8.270 nan 0.000 0.441 167 I N 0.332 120.905 120.570 0.005 0.000 2.163 167 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 167 I C 1.250 177.371 176.117 0.006 0.000 1.081 167 I CA 1.728 63.032 61.300 0.006 0.000 1.353 167 I CB -0.380 37.623 38.000 0.005 0.000 1.054 167 I HN 0.178 nan 8.210 nan 0.000 0.407 168 T N 1.366 115.923 114.554 0.005 0.000 2.684 168 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 168 T C 1.908 176.611 174.700 0.005 0.000 1.036 168 T CA 1.508 63.611 62.100 0.005 0.000 1.148 168 T CB -0.264 68.607 68.868 0.004 0.000 0.863 168 T HN 0.435 nan 8.240 nan 0.000 0.436 169 Q N 0.763 120.566 119.800 0.005 0.000 2.096 169 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 169 Q C 2.382 178.387 176.000 0.007 0.000 0.982 169 Q CA 1.462 57.267 55.803 0.004 0.000 0.850 169 Q CB -0.183 28.557 28.738 0.003 0.000 0.901 169 Q HN 0.532 nan 8.270 nan 0.000 0.422 170 K N 0.339 120.745 120.400 0.009 0.000 2.025 170 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 170 K C 2.264 178.873 176.600 0.016 0.000 1.049 170 K CA 0.519 56.813 56.287 0.013 0.000 0.933 170 K CB -0.201 32.306 32.500 0.013 0.000 0.714 170 K HN 0.117 nan 8.250 nan 0.000 0.438 171 L N 1.552 122.782 121.223 0.013 0.000 2.013 171 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 171 L C 2.580 179.459 176.870 0.015 0.000 1.073 171 L CA 1.633 56.481 54.840 0.013 0.000 0.753 171 L CB -0.193 41.871 42.059 0.008 0.000 0.890 171 L HN 0.155 nan 8.230 nan 0.000 0.432 172 K N -0.541 119.866 120.400 0.012 0.000 2.025 172 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 172 K C 2.082 178.695 176.600 0.022 0.000 1.049 172 K CA 1.458 57.752 56.287 0.012 0.000 0.933 172 K CB -0.082 32.422 32.500 0.008 0.000 0.714 172 K HN 0.218 nan 8.250 nan 0.000 0.438 173 Q N 0.061 119.874 119.800 0.021 0.000 2.449 173 Q HA -0.083 4.257 4.340 -0.000 0.000 0.214 173 Q C -0.474 175.554 176.000 0.048 0.000 0.986 173 Q CA 1.280 57.101 55.803 0.029 0.000 0.893 173 Q CB 0.148 28.899 28.738 0.022 0.000 0.940 173 Q HN 0.196 nan 8.270 nan 0.000 0.477 174 T N 0.005 114.586 114.554 0.044 0.000 3.336 174 T HA 0.667 5.017 4.350 -0.000 0.000 0.384 174 T C -0.911 173.818 174.700 0.049 0.000 1.704 174 T CA -0.111 62.025 62.100 0.059 0.000 1.334 174 T CB 1.055 69.956 68.868 0.055 0.000 1.131 174 T HN 0.104 nan 8.240 nan 0.000 0.684 175 A N 1.955 124.809 122.820 0.058 0.000 2.547 175 A HA 0.623 4.943 4.320 -0.000 0.000 0.279 175 A C -0.772 176.875 177.584 0.104 0.000 1.088 175 A CA -0.662 51.405 52.037 0.050 0.000 0.796 175 A CB 0.602 19.594 19.000 -0.013 0.000 1.308 175 A HN 0.592 nan 8.150 nan 0.000 0.415 176 F N 2.938 122.873 119.950 -0.025 0.000 2.923 176 F HA 0.598 5.125 4.527 -0.000 0.000 0.314 176 F C 0.766 176.551 175.800 -0.024 0.000 1.196 176 F CA -0.638 57.337 58.000 -0.042 0.000 1.320 176 F CB -0.145 38.852 39.000 -0.005 0.000 0.953 176 F HN 0.687 nan 8.300 nan 0.000 0.505 177 A N 0.765 123.541 122.820 -0.073 0.000 2.445 177 A HA 0.628 4.947 4.320 -0.000 0.000 0.242 177 A C 0.776 178.257 177.584 -0.172 0.000 1.075 177 A CA 0.719 52.696 52.037 -0.100 0.000 0.777 177 A CB -0.496 18.475 19.000 -0.049 0.000 1.013 177 A HN 1.260 nan 8.150 nan 0.000 0.493 178 G N -0.972 107.751 108.800 -0.128 0.000 2.357 178 G HA2 0.526 4.486 3.960 -0.000 0.000 0.643 178 G HA3 0.526 4.486 3.960 -0.000 0.000 0.643 178 G C -0.088 174.770 174.900 -0.069 0.000 1.358 178 G CA -0.233 44.810 45.100 -0.094 0.000 0.986 178 G HN 2.239 nan 8.290 nan 0.000 0.620 179 A N 0.741 123.556 122.820 -0.008 0.000 2.603 179 A HA 0.457 4.777 4.320 -0.000 0.000 0.235 179 A C 0.653 178.284 177.584 0.078 0.000 1.035 179 A CA 0.823 52.891 52.037 0.052 0.000 0.755 179 A CB 0.110 19.145 19.000 0.058 0.000 0.954 179 A HN 0.703 nan 8.150 nan 0.000 0.511 180 K N 1.195 121.598 120.400 0.006 0.000 2.156 180 K HA 0.418 4.738 4.320 -0.000 0.000 0.250 180 K C -0.651 175.758 176.600 -0.319 0.000 0.955 180 K CA -0.735 55.426 56.287 -0.210 0.000 0.855 180 K CB 1.615 33.964 32.500 -0.252 0.000 1.101 180 K HN 0.799 nan 8.250 nan 0.000 0.434 181 N N 0.715 119.116 118.700 -0.500 0.000 2.346 181 N HA 0.245 4.985 4.740 -0.000 0.000 0.289 181 N C -1.057 174.282 175.510 -0.285 0.000 1.027 181 N CA -0.280 52.553 53.050 -0.362 0.000 0.864 181 N CB 0.676 38.905 38.487 -0.430 0.000 1.370 181 N HN 0.474 nan 8.380 nan 0.000 0.481 182 Y N 0.549 120.966 120.300 0.194 0.000 2.557 182 Y HA 0.298 4.848 4.550 -0.000 0.000 0.247 182 Y C 0.268 176.311 175.900 0.238 0.000 1.164 182 Y CA -0.416 57.836 58.100 0.252 0.000 1.218 182 Y CB 0.565 39.088 38.460 0.104 0.000 1.210 182 Y HN 0.446 nan 8.280 nan 0.000 0.529 183 Q N 1.337 121.250 119.800 0.188 0.000 3.004 183 Q HA 0.116 4.456 4.340 -0.000 0.000 0.256 183 Q C -1.407 174.534 176.000 -0.099 0.000 1.387 183 Q CA 0.135 55.972 55.803 0.056 0.000 0.962 183 Q CB -0.289 28.448 28.738 -0.002 0.000 1.676 183 Q HN 0.398 nan 8.270 nan 0.000 0.568 184 Y N -0.475 119.878 120.300 0.088 0.000 2.409 184 Y HA 0.430 4.980 4.550 -0.000 0.000 0.343 184 Y C 0.304 176.242 175.900 0.063 0.000 0.973 184 Y CA -1.020 57.121 58.100 0.068 0.000 1.064 184 Y CB 1.468 39.944 38.460 0.027 0.000 1.207 184 Y HN 0.147 nan 8.280 nan 0.000 0.452 188 E N 1.347 121.577 120.200 0.051 0.000 2.141 188 E HA 0.392 4.742 4.350 -0.000 0.000 0.259 188 E C -1.295 175.327 176.600 0.037 0.000 0.883 188 E CA -0.233 56.192 56.400 0.043 0.000 0.744 188 E CB 1.526 31.247 29.700 0.035 0.000 1.150 188 E HN 0.688 nan 8.360 nan 0.000 0.420 189 Q N 4.106 123.928 119.800 0.038 0.000 2.310 189 Q HA 0.311 4.650 4.340 -0.000 0.000 0.270 189 Q C -1.807 174.210 176.000 0.028 0.000 1.025 189 Q CA -1.886 53.936 55.803 0.031 0.000 0.772 189 Q CB 2.196 30.954 28.738 0.032 0.000 1.253 189 Q HN 0.163 nan 8.270 nan 0.000 0.450 190 P HA -0.211 nan 4.420 nan 0.000 0.216 190 P C -0.437 176.875 177.300 0.020 0.000 1.150 190 P CA 1.188 64.300 63.100 0.020 0.000 0.837 190 P CB 0.314 32.023 31.700 0.015 0.000 0.786 194 S N 1.710 117.433 115.700 0.038 0.000 2.507 194 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 194 S C 1.671 176.294 174.600 0.039 0.000 0.988 194 S CA 1.171 59.390 58.200 0.031 0.000 0.944 194 S CB -0.439 62.770 63.200 0.013 0.000 0.762 194 S HN 0.524 nan 8.310 nan 0.000 0.526 195 I N -3.134 117.474 120.570 0.063 0.000 4.225 195 I HA 0.390 4.560 4.170 -0.000 0.000 0.327 195 I C 0.031 176.286 176.117 0.230 0.000 1.422 195 I CA -0.778 60.571 61.300 0.081 0.000 1.150 195 I CB -0.036 37.977 38.000 0.022 0.000 1.192 195 I HN -0.027 nan 8.210 nan 0.000 0.440 196 Q N 4.055 123.969 119.800 0.190 0.000 2.361 196 Q HA 0.268 4.608 4.340 -0.000 0.000 0.276 196 Q C -2.146 173.990 176.000 0.226 0.000 1.022 196 Q CA -1.386 54.531 55.803 0.190 0.000 0.898 196 Q CB 0.560 29.356 28.738 0.097 0.000 1.246 196 Q HN 0.226 nan 8.270 nan 0.000 0.410 197 P HA 0.046 nan 4.420 nan 0.000 0.279 197 P C -0.126 177.051 177.300 -0.205 0.000 1.252 197 P CA -0.226 62.700 63.100 -0.291 0.000 0.811 197 P CB 1.164 32.611 31.700 -0.422 0.000 1.035 198 V N 1.066 120.816 119.914 -0.273 0.000 2.599 198 V HA -0.003 4.117 4.120 -0.000 0.000 0.245 198 V C 0.556 176.318 176.094 -0.553 0.000 1.046 198 V CA 1.480 63.567 62.300 -0.356 0.000 1.065 198 V CB -1.097 30.526 31.823 -0.333 0.000 0.703 198 V HN 0.633 nan 8.190 nan 0.000 0.464 199 H N -2.242 116.723 119.070 -0.175 0.000 2.851 199 H HA 0.706 5.262 4.556 -0.000 0.000 0.372 199 H C -1.252 173.992 175.328 -0.139 0.000 1.158 199 H CA -0.601 55.362 56.048 -0.142 0.000 1.159 199 H CB 2.392 32.012 29.762 -0.237 0.000 1.757 199 H HN -0.064 nan 8.280 nan 0.000 0.546 200 V N 2.632 122.518 119.914 -0.046 0.000 2.577 200 V HA 0.434 4.554 4.120 -0.000 0.000 0.303 200 V C -1.267 174.657 176.094 -0.283 0.000 1.042 200 V CA -0.766 61.234 62.300 -0.501 0.000 0.872 200 V CB 1.063 32.242 31.823 -1.074 0.000 0.998 200 V HN 0.914 nan 8.190 nan 0.000 0.423 201 W N 3.976 124.852 121.300 -0.707 0.000 3.059 201 W HA 0.793 5.453 4.660 -0.000 0.000 0.329 201 W C -1.684 174.759 176.519 -0.128 0.000 1.246 201 W CA -0.706 56.452 57.345 -0.312 0.000 1.190 201 W CB 1.257 30.679 29.460 -0.064 0.000 1.423 201 W HN 0.678 nan 8.180 nan 0.000 0.571 202 D N -0.813 119.569 120.400 -0.030 0.000 2.652 202 D HA 0.349 4.989 4.640 -0.000 0.000 0.285 202 D C -0.607 175.493 176.300 -0.333 0.000 1.173 202 D CA -0.751 53.193 54.000 -0.093 0.000 0.981 202 D CB 1.524 42.318 40.800 -0.009 0.000 1.440 202 D HN 0.333 nan 8.370 nan 0.000 0.485 203 N N -1.661 116.821 118.700 -0.363 0.000 2.205 203 N HA 0.082 4.822 4.740 -0.000 0.000 0.201 203 N C -0.480 174.985 175.510 -0.076 0.000 1.128 203 N CA -0.310 52.475 53.050 -0.441 0.000 0.867 203 N CB -0.342 37.923 38.487 -0.370 0.000 0.996 203 N HN 0.573 nan 8.380 nan 0.000 0.503 204 Y N -1.298 118.984 120.300 -0.030 0.000 4.899 204 Y HA -0.374 4.176 4.550 -0.000 0.000 0.241 204 Y C 1.586 177.524 175.900 0.063 0.000 0.976 204 Y CA 1.226 59.341 58.100 0.025 0.000 1.952 204 Y CB -1.167 37.273 38.460 -0.034 0.000 1.496 204 Y HN 0.130 nan 8.280 nan 0.000 0.545 205 R N -1.527 119.072 120.500 0.166 0.000 2.306 205 R HA 0.363 4.702 4.340 -0.000 0.000 0.183 205 R C 0.045 176.650 176.300 0.509 0.000 0.937 205 R CA 0.219 56.444 56.100 0.208 0.000 1.118 205 R CB 0.562 30.839 30.300 -0.038 0.000 1.224 205 R HN 0.103 nan 8.270 nan 0.000 0.597 206 F N 0.652 120.701 119.950 0.166 0.000 2.538 206 F HA 0.431 4.958 4.527 -0.000 0.000 0.325 206 F C -0.215 175.668 175.800 0.137 0.000 1.066 206 F CA -1.112 56.991 58.000 0.170 0.000 0.946 206 F CB 2.567 41.690 39.000 0.204 0.000 1.199 206 F HN -0.182 nan 8.300 nan 0.000 0.473 207 T N 2.234 116.861 114.554 0.121 0.000 2.824 207 T HA 0.419 4.769 4.350 -0.000 0.000 0.282 207 T C -0.515 173.908 174.700 -0.461 0.000 0.993 207 T CA -0.769 61.227 62.100 -0.174 0.000 0.967 207 T CB 1.552 70.274 68.868 -0.244 0.000 0.960 207 T HN 0.427 nan 8.240 nan 0.000 0.441 208 R N 1.699 121.710 120.500 -0.816 0.000 2.393 208 R HA 0.516 4.856 4.340 -0.000 0.000 0.310 208 R C -1.201 174.612 176.300 -0.811 0.000 0.968 208 R CA -0.598 54.939 56.100 -0.938 0.000 0.867 208 R CB 1.021 30.310 30.300 -1.684 0.000 1.124 208 R HN 0.451 nan 8.270 nan 0.000 0.450 209 F N 1.512 121.146 119.950 -0.526 0.000 2.402 209 F HA 0.256 4.783 4.527 -0.000 0.000 0.355 209 F C 0.477 176.003 175.800 -0.457 0.000 1.123 209 F CA -0.609 57.107 58.000 -0.473 0.000 1.021 209 F CB 1.502 40.260 39.000 -0.403 0.000 1.160 209 F HN 0.378 nan 8.300 nan 0.000 0.451 210 E N 4.147 124.171 120.200 -0.293 0.000 2.151 210 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 210 E C -1.483 174.836 176.600 -0.468 0.000 0.936 210 E CA -0.424 55.878 56.400 -0.163 0.000 0.777 210 E CB 0.993 30.818 29.700 0.207 0.000 1.108 210 E HN 0.406 nan 8.360 nan 0.000 0.401 211 F N 3.570 123.562 119.950 0.071 0.000 2.541 211 F HA 0.457 4.984 4.527 -0.000 0.000 0.331 211 F C -1.917 173.897 175.800 0.023 0.000 1.057 211 F CA -2.417 55.603 58.000 0.034 0.000 0.975 211 F CB 1.000 40.012 39.000 0.019 0.000 1.246 211 F HN 0.378 nan 8.300 nan 0.000 0.484 212 P HA 0.033 nan 4.420 nan 0.000 0.267 212 P C 0.066 177.427 177.300 0.103 0.000 1.200 212 P CA 0.297 63.457 63.100 0.101 0.000 0.772 212 P CB 0.661 32.406 31.700 0.076 0.000 0.855 213 A N 3.486 126.349 122.820 0.071 0.000 1.915 213 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 213 A C 1.537 179.151 177.584 0.050 0.000 1.198 213 A CA 1.972 54.045 52.037 0.060 0.000 0.647 213 A CB -0.919 18.107 19.000 0.042 0.000 0.825 213 A HN 0.592 nan 8.150 nan 0.000 0.456 214 N N -0.613 118.110 118.700 0.039 0.000 2.214 214 N HA 0.340 5.080 4.740 -0.000 0.000 0.214 214 N C 0.080 175.602 175.510 0.019 0.000 1.132 214 N CA 0.632 53.696 53.050 0.024 0.000 0.856 214 N CB 0.311 38.808 38.487 0.016 0.000 1.020 214 N HN 0.484 nan 8.380 nan 0.000 0.509 215 A N 0.933 123.773 122.820 0.034 0.000 2.407 215 A HA 0.144 4.464 4.320 -0.000 0.000 0.248 215 A C 0.366 177.931 177.584 -0.031 0.000 1.082 215 A CA -0.268 51.777 52.037 0.014 0.000 0.785 215 A CB 0.364 19.395 19.000 0.051 0.000 1.020 215 A HN 0.244 nan 8.150 nan 0.000 0.489 216 E N 0.985 121.150 120.200 -0.057 0.000 2.465 216 E HA 0.043 4.392 4.350 -0.000 0.000 0.260 216 E C -0.650 175.831 176.600 -0.198 0.000 0.980 216 E CA 0.071 56.413 56.400 -0.098 0.000 0.927 216 E CB 0.406 30.055 29.700 -0.084 0.000 0.934 216 E HN 0.479 nan 8.360 nan 0.000 0.459 217 L N 5.941 127.035 121.223 -0.215 0.000 2.369 217 L HA 0.175 4.515 4.340 -0.000 0.000 0.279 217 L C -1.470 175.179 176.870 -0.368 0.000 1.108 217 L CA -1.471 53.157 54.840 -0.354 0.000 0.852 217 L CB 0.208 42.134 42.059 -0.221 0.000 1.169 217 L HN 0.434 nan 8.230 nan 0.000 0.452 218 P HA 0.223 nan 4.420 nan 0.000 0.302 218 P C -1.235 175.889 177.300 -0.293 0.000 1.307 218 P CA -0.580 62.316 63.100 -0.341 0.000 0.754 218 P CB 1.043 32.532 31.700 -0.352 0.000 1.298 219 Q N -0.578 119.123 119.800 -0.166 0.000 2.348 219 Q HA 0.548 4.887 4.340 -0.000 0.000 0.271 219 Q C -1.387 174.470 176.000 -0.239 0.000 1.067 219 Q CA -0.958 54.732 55.803 -0.187 0.000 0.839 219 Q CB 1.550 30.257 28.738 -0.051 0.000 1.354 219 Q HN 0.320 nan 8.270 nan 0.000 0.447 220 V N 2.103 121.721 119.914 -0.493 0.000 2.604 220 V HA 0.716 4.836 4.120 -0.000 0.000 0.305 220 V C -1.656 174.044 176.094 -0.656 0.000 1.043 220 V CA -0.299 61.712 62.300 -0.481 0.000 0.888 220 V CB 1.140 32.503 31.823 -0.766 0.000 0.995 220 V HN 0.819 nan 8.190 nan 0.000 0.429 224 S N 3.509 119.099 115.700 -0.183 0.000 2.624 224 S HA 0.595 5.065 4.470 -0.000 0.000 0.263 224 S C 1.552 176.084 174.600 -0.114 0.000 1.287 224 S CA 0.571 58.683 58.200 -0.147 0.000 0.990 224 S CB 1.545 64.694 63.200 -0.084 0.000 0.950 224 S HN 0.794 nan 8.310 nan 0.000 0.561 225 A N 1.793 124.574 122.820 -0.065 0.000 2.032 225 A HA -0.074 4.246 4.320 -0.000 0.000 0.221 225 A C 2.340 179.914 177.584 -0.018 0.000 1.165 225 A CA 2.221 54.247 52.037 -0.018 0.000 0.645 225 A CB -1.373 17.644 19.000 0.028 0.000 0.807 225 A HN 1.290 nan 8.150 nan 0.000 0.453 226 S N -2.144 113.540 115.700 -0.026 0.000 2.522 226 S HA 0.322 4.792 4.470 -0.000 0.000 0.227 226 S C 1.560 176.145 174.600 -0.025 0.000 0.986 226 S CA 1.198 59.387 58.200 -0.019 0.000 0.929 226 S CB -0.307 62.882 63.200 -0.018 0.000 0.769 226 S HN 1.933 nan 8.310 nan 0.000 0.529 227 G N 0.841 109.617 108.800 -0.040 0.000 2.213 227 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.236 227 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.236 227 G C -0.050 174.823 174.900 -0.045 0.000 0.991 227 G CA 0.115 45.191 45.100 -0.041 0.000 0.629 227 G HN 0.602 nan 8.290 nan 0.000 0.517 228 K N 1.029 121.401 120.400 -0.045 0.000 2.143 228 K HA 0.456 4.776 4.320 -0.000 0.000 0.272 228 K C 0.140 176.709 176.600 -0.052 0.000 1.001 228 K CA -0.634 55.628 56.287 -0.043 0.000 0.915 228 K CB 1.815 34.296 32.500 -0.032 0.000 1.047 228 K HN 0.348 nan 8.250 nan 0.000 0.458 229 E N 1.519 121.691 120.200 -0.047 0.000 2.415 229 E HA 0.011 4.361 4.350 -0.000 0.000 0.263 229 E C -0.968 175.628 176.600 -0.007 0.000 0.995 229 E CA 0.467 56.846 56.400 -0.035 0.000 0.915 229 E CB 0.631 30.300 29.700 -0.052 0.000 0.951 229 E HN 0.377 nan 8.360 nan 0.000 0.449 230 T N 4.254 118.834 114.554 0.044 0.000 2.933 230 T HA 0.244 4.594 4.350 -0.000 0.000 0.305 230 T C -1.223 173.582 174.700 0.176 0.000 1.092 230 T CA -0.750 61.389 62.100 0.066 0.000 1.008 230 T CB 0.960 69.824 68.868 -0.005 0.000 1.102 230 T HN 0.411 nan 8.240 nan 0.000 0.469 231 L N 6.384 127.721 121.223 0.189 0.000 2.325 231 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 231 L C -1.971 174.918 176.870 0.031 0.000 1.089 231 L CA -1.130 53.806 54.840 0.161 0.000 0.836 231 L CB -0.042 42.124 42.059 0.179 0.000 1.184 231 L HN 0.402 nan 8.230 nan 0.000 0.444 232 P HA 0.359 nan 4.420 nan 0.000 0.301 232 P C -1.215 176.060 177.300 -0.043 0.000 1.309 232 P CA -0.704 62.391 63.100 -0.007 0.000 0.782 232 P CB 0.949 32.680 31.700 0.051 0.000 1.282 233 N N -0.517 118.160 118.700 -0.038 0.000 2.456 233 N HA 0.461 5.200 4.740 -0.000 0.000 0.296 233 N C -0.329 175.111 175.510 -0.115 0.000 1.102 233 N CA -0.127 52.886 53.050 -0.061 0.000 0.924 233 N CB 1.403 39.870 38.487 -0.033 0.000 1.186 233 N HN 0.567 nan 8.380 nan 0.000 0.492 234 S N -0.423 115.201 115.700 -0.127 0.000 2.567 234 S HA 0.431 4.900 4.470 -0.000 0.000 0.270 234 S C -1.418 173.094 174.600 -0.148 0.000 1.152 234 S CA -1.009 57.051 58.200 -0.233 0.000 0.835 234 S CB 1.973 65.010 63.200 -0.272 0.000 1.115 234 S HN 0.668 nan 8.310 nan 0.000 0.459 235 H N -0.539 118.444 119.070 -0.144 0.000 2.865 235 H HA 0.809 5.365 4.556 -0.000 0.000 0.372 235 H C -0.360 174.914 175.328 -0.089 0.000 1.173 235 H CA -0.918 55.072 56.048 -0.097 0.000 1.147 235 H CB 1.109 30.826 29.762 -0.075 0.000 1.805 235 H HN 0.922 nan 8.280 nan 0.000 0.553 236 V N 0.355 120.285 119.914 0.025 0.000 2.567 236 V HA 0.614 4.734 4.120 -0.000 0.000 0.289 236 V C 0.538 176.668 176.094 0.060 0.000 1.049 236 V CA -0.562 61.733 62.300 -0.009 0.000 0.969 236 V CB 0.703 32.524 31.823 -0.002 0.000 0.995 236 V HN 0.749 nan 8.190 nan 0.000 0.471 237 V N 1.125 121.051 119.914 0.020 0.000 3.074 237 V HA 1.112 5.232 4.120 -0.000 0.000 0.314 237 V C 0.253 176.365 176.094 0.030 0.000 1.117 237 V CA -0.146 62.179 62.300 0.041 0.000 1.014 237 V CB 1.029 32.866 31.823 0.023 0.000 1.057 237 V HN 2.715 nan 8.190 nan 0.000 0.438 238 G N 1.293 110.117 108.800 0.039 0.000 2.784 238 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 238 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 238 G C -0.076 174.848 174.900 0.039 0.000 1.156 238 G CA 0.098 45.225 45.100 0.044 0.000 0.757 238 G HN 1.094 nan 8.290 nan 0.000 0.642 239 E N 0.314 120.537 120.200 0.038 0.000 2.233 239 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 239 E C 1.711 178.330 176.600 0.031 0.000 1.004 239 E CA 1.456 57.875 56.400 0.032 0.000 0.819 239 E CB 0.034 29.752 29.700 0.031 0.000 0.738 239 E HN 0.433 nan 8.360 nan 0.000 0.478 240 N N -0.031 118.691 118.700 0.037 0.000 2.230 240 N HA 0.089 4.829 4.740 -0.000 0.000 0.202 240 N C -0.377 175.156 175.510 0.038 0.000 1.119 240 N CA 0.061 53.133 53.050 0.037 0.000 0.851 240 N CB 0.617 39.130 38.487 0.043 0.000 0.990 240 N HN 0.013 nan 8.380 nan 0.000 0.497 241 R N 0.309 120.832 120.500 0.037 0.000 3.516 241 R HA -0.205 4.135 4.340 -0.000 0.000 0.271 241 R C -0.108 176.221 176.300 0.048 0.000 1.098 241 R CA 1.103 57.222 56.100 0.033 0.000 0.732 241 R CB -2.436 27.875 30.300 0.019 0.000 1.152 241 R HN 0.632 nan 8.270 nan 0.000 0.455 242 N N -0.536 118.211 118.700 0.078 0.000 2.204 242 N HA 0.225 4.965 4.740 -0.000 0.000 0.219 242 N C -0.122 175.506 175.510 0.198 0.000 1.151 242 N CA -0.490 52.645 53.050 0.141 0.000 0.867 242 N CB 0.765 39.337 38.487 0.142 0.000 1.043 242 N HN 0.149 nan 8.380 nan 0.000 0.516 243 I N 1.370 122.006 120.570 0.111 0.000 2.447 243 I HA 0.356 4.525 4.170 -0.000 0.000 0.287 243 I C -0.745 175.363 176.117 -0.015 0.000 1.023 243 I CA -0.822 60.512 61.300 0.057 0.000 1.083 243 I CB 2.199 40.195 38.000 -0.006 0.000 1.245 243 I HN 0.047 nan 8.210 nan 0.000 0.434 244 I N 5.776 126.343 120.570 -0.004 0.000 2.312 244 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 244 I C 0.135 176.100 176.117 -0.253 0.000 1.008 244 I CA -0.287 60.945 61.300 -0.113 0.000 1.226 244 I CB 1.213 39.181 38.000 -0.054 0.000 1.371 244 I HN 0.605 nan 8.210 nan 0.000 0.468 245 E N 6.800 126.725 120.200 -0.459 0.000 2.035 245 E HA 0.318 4.667 4.350 -0.000 0.000 0.271 245 E C -1.038 175.170 176.600 -0.653 0.000 0.953 245 E CA -0.618 55.426 56.400 -0.594 0.000 0.777 245 E CB 0.970 30.248 29.700 -0.702 0.000 1.104 245 E HN 0.369 nan 8.360 nan 0.000 0.408 246 V N 4.465 124.134 119.914 -0.409 0.000 2.614 246 V HA 0.006 4.126 4.120 -0.000 0.000 0.291 246 V C 0.771 176.602 176.094 -0.438 0.000 1.049 246 V CA 0.050 62.162 62.300 -0.314 0.000 1.038 246 V CB 1.233 32.993 31.823 -0.104 0.000 0.980 246 V HN 0.772 nan 8.190 nan 0.000 0.481 247 E N 2.015 121.907 120.200 -0.514 0.000 2.301 247 E HA 0.201 4.550 4.350 -0.000 0.000 0.195 247 E C 0.275 176.740 176.600 -0.225 0.000 1.171 247 E CA 0.077 55.921 56.400 -0.927 0.000 1.142 247 E CB 0.281 29.647 29.700 -0.557 0.000 1.218 247 E HN 0.765 nan 8.360 nan 0.000 0.448 248 T N -1.275 113.320 114.554 0.068 0.000 2.718 248 T HA 0.374 4.724 4.350 -0.000 0.000 0.306 248 T C -1.930 173.032 174.700 0.437 0.000 1.485 248 T CA -0.588 61.685 62.100 0.290 0.000 0.997 248 T CB 1.774 70.769 68.868 0.212 0.000 1.504 248 T HN -0.076 nan 8.240 nan 0.000 0.497 249 V N 0.959 121.135 119.914 0.437 0.000 2.876 249 V HA 0.994 5.114 4.120 -0.000 0.000 0.312 249 V C -1.034 175.313 176.094 0.421 0.000 1.085 249 V CA 0.178 62.800 62.300 0.536 0.000 0.945 249 V CB 1.571 33.675 31.823 0.467 0.000 1.017 249 V HN 1.354 nan 8.190 nan 0.000 0.428 250 A N 4.099 127.107 122.820 0.313 0.000 2.612 250 A HA 0.639 4.959 4.320 -0.000 0.000 0.293 250 A C 0.033 177.205 177.584 -0.687 0.000 1.075 250 A CA -0.049 51.697 52.037 -0.485 0.000 0.680 250 A CB 1.707 20.198 19.000 -0.849 0.000 1.279 250 A HN 0.847 nan 8.150 nan 0.000 0.411 251 K N 0.297 119.949 120.400 -1.247 0.000 2.148 251 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 251 K C 0.483 176.937 176.600 -0.243 0.000 1.050 251 K CA 2.278 58.171 56.287 -0.656 0.000 0.942 251 K CB 0.095 32.266 32.500 -0.548 0.000 0.724 251 K HN 0.688 nan 8.250 nan 0.000 0.446 252 E N -1.622 118.358 120.200 -0.366 0.000 2.375 252 E HA 0.292 4.642 4.350 -0.000 0.000 0.280 252 E C -1.721 174.676 176.600 -0.340 0.000 0.972 252 E CA -0.800 55.513 56.400 -0.145 0.000 0.782 252 E CB 0.797 30.446 29.700 -0.085 0.000 1.229 252 E HN 0.077 nan 8.360 nan 0.000 0.439 253 W N 1.574 122.953 121.300 0.131 0.000 3.029 253 W HA 0.571 5.231 4.660 -0.000 0.000 0.339 253 W C -0.482 176.118 176.519 0.136 0.000 1.198 253 W CA -0.734 56.707 57.345 0.161 0.000 1.148 253 W CB 1.378 31.034 29.460 0.326 0.000 1.451 253 W HN 0.176 nan 8.180 nan 0.000 0.564 254 R N 1.716 122.446 120.500 0.383 0.000 2.621 254 R HA 0.618 4.958 4.340 -0.000 0.000 0.292 254 R C -1.190 175.258 176.300 0.246 0.000 0.969 254 R CA -1.044 55.220 56.100 0.274 0.000 0.887 254 R CB 1.897 32.320 30.300 0.206 0.000 1.180 254 R HN 0.533 nan 8.270 nan 0.000 0.450 255 I N 3.102 123.787 120.570 0.192 0.000 2.377 255 I HA 0.471 4.641 4.170 -0.000 0.000 0.293 255 I C 0.170 176.364 176.117 0.128 0.000 0.987 255 I CA -0.565 60.813 61.300 0.130 0.000 1.185 255 I CB 1.364 39.469 38.000 0.175 0.000 1.341 255 I HN 0.233 nan 8.210 nan 0.000 0.455 256 R N 5.703 126.275 120.500 0.120 0.000 2.673 256 R HA 0.761 5.101 4.340 -0.000 0.000 0.281 256 R C -1.792 174.536 176.300 0.047 0.000 0.991 256 R CA -1.046 55.112 56.100 0.097 0.000 0.896 256 R CB 2.865 33.240 30.300 0.126 0.000 1.201 256 R HN 0.356 nan 8.270 nan 0.000 0.457 257 L N 1.539 122.770 121.223 0.013 0.000 2.639 257 L HA 0.459 4.799 4.340 -0.000 0.000 0.264 257 L C 0.298 177.162 176.870 -0.010 0.000 0.948 257 L CA 0.681 55.514 54.840 -0.011 0.000 0.912 257 L CB 1.763 43.793 42.059 -0.048 0.000 1.294 257 L HN 0.865 nan 8.230 nan 0.000 0.412 258 G N 3.923 112.717 108.800 -0.010 0.000 2.611 258 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.301 258 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.301 258 G C 0.370 175.263 174.900 -0.012 0.000 1.233 258 G CA 0.585 45.677 45.100 -0.013 0.000 0.993 258 G HN 0.648 nan 8.290 nan 0.000 0.553 259 D N 1.754 122.148 120.400 -0.010 0.000 2.342 259 D HA 0.180 4.820 4.640 -0.000 0.000 0.221 259 D C 0.847 177.147 176.300 -0.001 0.000 1.101 259 D CA 0.302 54.297 54.000 -0.009 0.000 0.837 259 D CB 0.109 40.904 40.800 -0.008 0.000 0.938 259 D HN 0.351 nan 8.370 nan 0.000 0.508 260 K N 0.530 120.932 120.400 0.004 0.000 2.218 260 K HA 0.398 4.718 4.320 -0.000 0.000 0.276 260 K C -0.423 176.192 176.600 0.025 0.000 1.022 260 K CA -0.416 55.879 56.287 0.014 0.000 0.946 260 K CB 2.875 35.383 32.500 0.014 0.000 1.000 260 K HN -0.189 nan 8.250 nan 0.000 0.468 261 V N 2.807 122.743 119.914 0.037 0.000 2.888 261 V HA 0.392 4.512 4.120 -0.000 0.000 0.309 261 V C -1.476 174.663 176.094 0.074 0.000 1.114 261 V CA -0.754 61.579 62.300 0.055 0.000 0.940 261 V CB 2.270 34.118 31.823 0.041 0.000 1.021 261 V HN 0.460 nan 8.190 nan 0.000 0.426 262 V N 5.476 125.454 119.914 0.106 0.000 2.531 262 V HA 0.721 4.841 4.120 -0.000 0.000 0.301 262 V C 0.677 176.864 176.094 0.155 0.000 1.034 262 V CA -0.055 62.320 62.300 0.126 0.000 0.865 262 V CB 1.655 33.567 31.823 0.148 0.000 0.995 262 V HN 1.072 nan 8.190 nan 0.000 0.424 263 G N 3.194 112.080 108.800 0.143 0.000 2.372 263 G HA2 0.555 4.515 3.960 -0.000 0.000 0.283 263 G HA3 0.555 4.515 3.960 -0.000 0.000 0.283 263 G C -0.907 174.120 174.900 0.212 0.000 1.177 263 G CA -0.258 44.944 45.100 0.169 0.000 0.842 263 G HN 0.561 nan 8.290 nan 0.000 0.503 264 V N 2.674 122.767 119.914 0.299 0.000 2.577 264 V HA 0.553 4.673 4.120 -0.000 0.000 0.303 264 V C 0.048 176.383 176.094 0.403 0.000 1.042 264 V CA -0.896 61.614 62.300 0.350 0.000 0.872 264 V CB 1.783 33.862 31.823 0.426 0.000 0.998 264 V HN 0.881 nan 8.190 nan 0.000 0.423 265 R N 3.433 124.126 120.500 0.321 0.000 2.562 265 R HA 0.490 4.830 4.340 -0.000 0.000 0.298 265 R C -0.692 175.708 176.300 0.167 0.000 0.961 265 R CA -0.638 55.606 56.100 0.240 0.000 0.881 265 R CB 1.345 31.723 30.300 0.130 0.000 1.159 265 R HN 0.720 nan 8.270 nan 0.000 0.450 266 N N 3.255 121.986 118.700 0.052 0.000 2.462 266 N HA 0.091 4.831 4.740 -0.000 0.000 0.242 266 N C -0.643 174.763 175.510 -0.173 0.000 1.010 266 N CA -0.284 52.568 53.050 -0.329 0.000 0.939 266 N CB 0.925 39.309 38.487 -0.171 0.000 1.127 266 N HN 0.586 nan 8.380 nan 0.000 0.509 267 N N 2.328 120.909 118.700 -0.198 0.000 2.521 267 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 267 N C -0.391 175.107 175.510 -0.020 0.000 1.146 267 N CA 0.365 53.381 53.050 -0.058 0.000 0.893 267 N CB -0.079 38.392 38.487 -0.027 0.000 0.975 267 N HN 0.557 nan 8.380 nan 0.000 0.451 268 N N 0.137 118.812 118.700 -0.042 0.000 2.664 268 N HA 0.042 4.782 4.740 -0.000 0.000 0.287 268 N C -1.591 173.999 175.510 0.133 0.000 1.869 268 N CA -0.482 52.597 53.050 0.050 0.000 0.832 268 N CB -0.291 38.229 38.487 0.055 0.000 1.293 268 N HN -0.117 nan 8.380 nan 0.000 0.498 269 F N 2.203 122.157 119.950 0.006 0.000 2.471 269 F HA 0.576 5.103 4.527 -0.000 0.000 0.365 269 F C 0.015 175.875 175.800 0.100 0.000 1.095 269 F CA -0.899 57.134 58.000 0.054 0.000 1.174 269 F CB 0.542 39.565 39.000 0.038 0.000 1.105 269 F HN 0.277 nan 8.300 nan 0.000 0.535 270 A N 8.775 131.453 122.820 -0.237 0.000 3.317 270 A HA 0.429 4.749 4.320 -0.000 0.000 0.307 270 A C -2.735 174.653 177.584 -0.328 0.000 1.003 270 A CA -1.336 50.557 52.037 -0.240 0.000 0.882 270 A CB -0.567 18.420 19.000 -0.022 0.000 1.136 270 A HN 0.513 nan 8.150 nan 0.000 0.488 271 P HA 0.309 nan 4.420 nan 0.000 0.268 271 P C 1.076 178.258 177.300 -0.197 0.000 1.208 271 P CA 1.843 64.716 63.100 -0.379 0.000 0.777 271 P CB 1.213 32.657 31.700 -0.425 0.000 0.875 272 G N 1.554 110.292 108.800 -0.103 0.000 2.490 272 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.214 272 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.214 272 G C 0.089 174.925 174.900 -0.107 0.000 1.151 272 G CA -0.410 44.632 45.100 -0.096 0.000 0.684 272 G HN 0.654 nan 8.290 nan 0.000 0.518 273 R N 1.157 121.571 120.500 -0.143 0.000 2.500 273 R HA 0.581 4.921 4.340 -0.000 0.000 0.275 273 R C 1.353 177.572 176.300 -0.134 0.000 1.051 273 R CA -0.018 55.954 56.100 -0.213 0.000 1.088 273 R CB 0.165 30.200 30.300 -0.442 0.000 1.063 273 R HN 1.710 nan 8.270 nan 0.000 0.511 274 G N -0.336 108.371 108.800 -0.155 0.000 2.148 274 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 274 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 274 G C 0.325 175.218 174.900 -0.012 0.000 0.981 274 G CA 0.353 45.419 45.100 -0.056 0.000 0.670 274 G HN 0.920 nan 8.290 nan 0.000 0.528 275 A N -0.634 122.172 122.820 -0.022 0.000 2.445 275 A HA 0.711 5.031 4.320 -0.000 0.000 0.242 275 A C 0.773 178.340 177.584 -0.028 0.000 1.075 275 A CA 0.540 52.571 52.037 -0.011 0.000 0.777 275 A CB 0.850 19.846 19.000 -0.007 0.000 1.013 275 A HN 1.965 nan 8.150 nan 0.000 0.493 276 V N -1.001 118.896 119.914 -0.029 0.000 2.769 276 V HA 0.826 4.946 4.120 -0.000 0.000 0.312 276 V C 0.244 176.326 176.094 -0.020 0.000 1.061 276 V CA -0.094 62.185 62.300 -0.034 0.000 0.931 276 V CB 1.602 33.394 31.823 -0.052 0.000 1.010 276 V HN 1.532 nan 8.190 nan 0.000 0.433 277 A N 2.308 125.118 122.820 -0.017 0.000 2.842 277 A HA 0.461 4.781 4.320 -0.000 0.000 0.298 277 A C 1.067 178.647 177.584 -0.006 0.000 1.293 277 A CA 0.407 52.439 52.037 -0.008 0.000 0.959 277 A CB -0.141 18.854 19.000 -0.008 0.000 1.119 277 A HN 0.994 nan 8.150 nan 0.000 0.564 278 T N -1.250 113.299 114.554 -0.009 0.000 3.037 278 T HA 0.332 4.682 4.350 -0.000 0.000 0.251 278 T C 1.559 176.259 174.700 -0.001 0.000 1.079 278 T CA 1.335 63.430 62.100 -0.009 0.000 1.067 278 T CB -0.064 68.793 68.868 -0.018 0.000 0.948 278 T HN 1.457 nan 8.240 nan 0.000 0.496 279 G N 1.874 110.677 108.800 0.006 0.000 2.162 279 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 279 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 279 G C 0.406 175.317 174.900 0.020 0.000 0.976 279 G CA 1.008 46.118 45.100 0.016 0.000 0.655 279 G HN 0.937 nan 8.290 nan 0.000 0.533 280 T N -4.565 109.993 114.554 0.008 0.000 2.804 280 T HA 0.807 5.157 4.350 -0.000 0.000 0.290 280 T C 1.300 175.987 174.700 -0.022 0.000 1.099 280 T CA 0.481 62.587 62.100 0.010 0.000 1.011 280 T CB 1.413 70.283 68.868 0.003 0.000 1.291 280 T HN 1.394 nan 8.240 nan 0.000 0.523 281 A N 0.428 123.228 122.820 -0.034 0.000 2.168 281 A HA 0.384 4.704 4.320 -0.000 0.000 0.215 281 A C 1.319 178.802 177.584 -0.168 0.000 1.152 281 A CA 0.758 52.687 52.037 -0.180 0.000 0.716 281 A CB -0.788 18.115 19.000 -0.162 0.000 0.794 281 A HN 0.963 nan 8.150 nan 0.000 0.465 282 S N -0.965 114.687 115.700 -0.080 0.000 2.501 282 S HA 0.532 5.002 4.470 -0.000 0.000 0.301 282 S C -2.201 172.370 174.600 -0.049 0.000 1.096 282 S CA -1.608 56.557 58.200 -0.059 0.000 1.063 282 S CB 1.531 64.716 63.200 -0.025 0.000 1.042 282 S HN 0.030 nan 8.310 nan 0.000 0.494 283 P HA 0.094 nan 4.420 nan 0.000 0.230 283 P C 0.017 177.302 177.300 -0.024 0.000 1.158 283 P CA 0.809 63.887 63.100 -0.038 0.000 0.769 283 P CB 0.103 31.780 31.700 -0.038 0.000 0.807 284 D N -1.600 118.788 120.400 -0.019 0.000 2.417 284 D HA 0.097 4.737 4.640 -0.000 0.000 0.207 284 D C 0.306 176.601 176.300 -0.008 0.000 1.075 284 D CA 0.381 54.374 54.000 -0.011 0.000 0.851 284 D CB 0.897 41.693 40.800 -0.007 0.000 0.976 284 D HN 0.030 nan 8.370 nan 0.000 0.505 285 V N 1.534 121.443 119.914 -0.009 0.000 2.680 285 V HA 0.493 4.613 4.120 -0.000 0.000 0.309 285 V C -0.020 176.070 176.094 -0.005 0.000 1.052 285 V CA -1.037 61.261 62.300 -0.005 0.000 0.908 285 V CB 2.650 34.472 31.823 -0.002 0.000 1.001 285 V HN 0.031 nan 8.190 nan 0.000 0.431 286 R N 2.994 123.492 120.500 -0.002 0.000 2.750 286 R HA 0.709 5.049 4.340 -0.000 0.000 0.281 286 R C -0.711 175.591 176.300 0.003 0.000 0.972 286 R CA -0.946 55.153 56.100 -0.001 0.000 0.912 286 R CB 2.229 32.528 30.300 -0.002 0.000 1.187 286 R HN 0.666 nan 8.270 nan 0.000 0.464 287 R N 2.353 122.856 120.500 0.005 0.000 2.308 287 R HA 0.377 4.717 4.340 -0.000 0.000 0.305 287 R C -1.213 175.091 176.300 0.007 0.000 1.053 287 R CA -0.443 55.662 56.100 0.008 0.000 0.957 287 R CB 1.293 31.600 30.300 0.013 0.000 1.022 287 R HN 0.495 nan 8.270 nan 0.000 0.461 288 V N 4.468 124.386 119.914 0.006 0.000 2.588 288 V HA 0.184 4.304 4.120 -0.000 0.000 0.304 288 V C -0.371 175.727 176.094 0.006 0.000 1.042 288 V CA -0.790 61.514 62.300 0.005 0.000 0.877 288 V CB 1.737 33.563 31.823 0.004 0.000 0.996 288 V HN 0.767 nan 8.190 nan 0.000 0.425 289 Q N 3.616 123.420 119.800 0.006 0.000 2.323 289 Q HA 0.415 4.755 4.340 -0.000 0.000 0.257 289 Q C -0.076 175.927 176.000 0.005 0.000 1.022 289 Q CA -0.210 55.597 55.803 0.006 0.000 0.919 289 Q CB 1.055 29.797 28.738 0.006 0.000 1.220 289 Q HN 0.790 nan 8.270 nan 0.000 0.427 290 I N 0.000 120.573 120.570 0.005 0.000 2.984 290 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 290 I CA 0.000 61.303 61.300 0.004 0.000 1.566 290 I CB 0.000 38.002 38.000 0.004 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494