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 3kjf_1_B DATA FIRST_RESID 176 DATA SEQUENCE SGVDDDMACH KIPVDADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ DATA SEQUENCE YADKLEFMHI LTRVNRKVAT EFESFSFDAT FHAKKQIPCI VSMLTKELYF DATA SEQUENCE YH 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 176 S HA 0.000 nan 4.470 nan 0.000 0.327 176 S C 0.000 174.605 174.600 0.008 0.000 1.055 176 S CA 0.000 58.204 58.200 0.007 0.000 1.107 176 S CB 0.000 63.204 63.200 0.006 0.000 0.593 177 G N 0.487 109.293 108.800 0.009 0.000 3.031 177 G HA2 -0.278 3.717 3.960 0.058 0.000 0.289 177 G HA3 -0.278 3.717 3.960 0.058 0.000 0.289 177 G C 1.188 176.094 174.900 0.011 0.000 1.393 177 G CA 1.721 46.827 45.100 0.009 0.000 1.010 177 G HN 2.221 nan 8.290 nan 0.000 0.579 178 V N -0.206 119.714 119.914 0.010 0.000 2.594 178 V HA 0.116 4.271 4.120 0.058 0.000 0.253 178 V C 1.831 177.932 176.094 0.013 0.000 1.069 178 V CA 2.972 65.278 62.300 0.011 0.000 1.082 178 V CB -0.600 31.228 31.823 0.009 0.000 0.680 178 V HN 0.929 nan 8.190 nan 0.000 0.469 179 D N 0.197 120.604 120.400 0.012 0.000 2.424 179 D HA 0.187 4.863 4.640 0.058 0.000 0.220 179 D C 0.194 176.503 176.300 0.014 0.000 1.150 179 D CA 0.259 54.267 54.000 0.013 0.000 0.831 179 D CB -0.138 40.668 40.800 0.010 0.000 0.981 179 D HN 0.771 nan 8.370 nan 0.000 0.500 180 D N -1.457 118.953 120.400 0.017 0.000 2.643 180 D HA 0.284 4.959 4.640 0.058 0.000 0.283 180 D C -0.423 175.893 176.300 0.028 0.000 1.242 180 D CA -0.534 53.477 54.000 0.018 0.000 0.863 180 D CB 0.567 41.372 40.800 0.009 0.000 1.382 180 D HN -0.216 nan 8.370 nan 0.000 0.444 181 D N -0.250 120.170 120.400 0.033 0.000 2.705 181 D HA -0.140 4.535 4.640 0.058 0.000 0.240 181 D C -0.488 175.858 176.300 0.078 0.000 1.137 181 D CA 0.242 54.275 54.000 0.054 0.000 0.677 181 D CB -0.700 40.123 40.800 0.039 0.000 1.049 181 D HN 0.342 nan 8.370 nan 0.000 0.427 182 M N 0.275 119.940 119.600 0.107 0.000 2.252 182 M HA 0.235 4.750 4.480 0.058 0.000 0.348 182 M C 1.935 178.305 176.300 0.117 0.000 1.334 182 M CA 0.591 55.962 55.300 0.117 0.000 1.071 182 M CB 0.440 33.130 32.600 0.150 0.000 1.763 182 M HN 0.227 nan 8.290 nan 0.000 0.452 183 A N 3.838 126.679 122.820 0.036 0.000 1.883 183 A HA -0.101 4.254 4.320 0.058 0.000 0.217 183 A C 0.760 178.269 177.584 -0.125 0.000 1.186 183 A CA 1.163 53.182 52.037 -0.029 0.000 0.624 183 A CB -0.297 18.689 19.000 -0.023 0.000 0.822 183 A HN 0.787 nan 8.150 nan 0.000 0.444 184 C N -0.195 119.060 119.300 -0.074 0.000 2.322 184 C HA 0.568 5.063 4.460 0.058 0.000 0.324 184 C C -0.159 174.833 174.990 0.004 0.000 1.284 184 C CA -0.816 58.137 59.018 -0.109 0.000 1.606 184 C CB -0.541 27.172 27.740 -0.046 0.000 2.251 184 C HN 0.584 nan 8.230 nan 0.000 0.502 185 H N 1.651 120.725 119.070 0.006 0.000 2.580 185 H HA 0.389 4.981 4.556 0.060 0.000 0.322 185 H C -0.018 175.316 175.328 0.009 0.000 1.082 185 H CA -0.055 55.998 56.048 0.007 0.000 1.383 185 H CB 0.962 30.728 29.762 0.007 0.000 1.450 185 H HN 0.553 nan 8.280 nan 0.000 0.505 186 K N 2.901 123.384 120.400 0.138 0.000 2.395 186 K HA 0.492 4.848 4.320 0.058 0.000 0.247 186 K C -0.734 175.902 176.600 0.059 0.000 0.973 186 K CA -0.912 55.423 56.287 0.079 0.000 0.828 186 K CB 2.646 35.180 32.500 0.057 0.000 1.272 186 K HN 0.509 nan 8.250 nan 0.000 0.439 187 I N -1.756 118.843 120.570 0.048 0.000 2.846 187 I HA 0.546 4.751 4.170 0.058 0.000 0.307 187 I C -2.517 173.628 176.117 0.046 0.000 1.053 187 I CA -2.598 58.726 61.300 0.040 0.000 1.050 187 I CB 1.187 39.208 38.000 0.035 0.000 1.239 187 I HN 0.308 nan 8.210 nan 0.000 0.439 188 P HA 0.093 nan 4.420 nan 0.000 0.269 188 P C 0.929 178.276 177.300 0.078 0.000 1.209 188 P CA -0.579 62.554 63.100 0.054 0.000 0.776 188 P CB 0.959 32.690 31.700 0.051 0.000 0.876 189 V N -1.621 118.338 119.914 0.075 0.000 2.970 189 V HA -0.085 4.070 4.120 0.058 0.000 0.260 189 V C 0.759 176.949 176.094 0.159 0.000 1.100 189 V CA 1.583 63.944 62.300 0.102 0.000 1.122 189 V CB -0.765 31.100 31.823 0.070 0.000 0.721 189 V HN 0.301 nan 8.190 nan 0.000 0.483 190 D N 1.141 121.610 120.400 0.115 0.000 2.349 190 D HA 0.392 5.067 4.640 0.058 0.000 0.214 190 D C 1.104 177.579 176.300 0.291 0.000 1.063 190 D CA 0.766 54.834 54.000 0.112 0.000 0.847 190 D CB 0.419 41.205 40.800 -0.022 0.000 0.933 190 D HN 0.653 nan 8.370 nan 0.000 0.513 191 A N 0.870 123.827 122.820 0.227 0.000 2.425 191 A HA 0.198 4.553 4.320 0.058 0.000 0.242 191 A C 0.567 178.274 177.584 0.206 0.000 1.077 191 A CA 0.079 52.227 52.037 0.184 0.000 0.781 191 A CB 0.264 19.323 19.000 0.098 0.000 1.020 191 A HN 0.218 nan 8.150 nan 0.000 0.494 192 D N -1.338 119.136 120.400 0.123 0.000 3.017 192 D HA -0.150 4.525 4.640 0.058 0.000 0.220 192 D C -0.779 175.467 176.300 -0.090 0.000 1.141 192 D CA 1.278 55.279 54.000 0.001 0.000 0.848 192 D CB -1.775 38.984 40.800 -0.068 0.000 1.102 192 D HN 0.431 nan 8.370 nan 0.000 0.427 193 F N 0.231 120.174 119.950 -0.012 0.000 2.422 193 F HA 0.602 5.155 4.527 0.043 0.000 0.333 193 F C 0.595 176.362 175.800 -0.054 0.000 1.095 193 F CA -0.872 57.083 58.000 -0.074 0.000 1.038 193 F CB 1.583 40.559 39.000 -0.040 0.000 1.156 193 F HN -0.106 nan 8.300 nan 0.000 0.483 194 L N 3.925 125.158 121.223 0.017 0.000 2.410 194 L HA 0.554 4.929 4.340 0.058 0.000 0.270 194 L C -1.858 174.940 176.870 -0.120 0.000 0.983 194 L CA -0.505 54.369 54.840 0.057 0.000 0.822 194 L CB 1.361 43.487 42.059 0.113 0.000 1.285 194 L HN 0.501 nan 8.230 nan 0.000 0.409 195 Y N 3.916 124.247 120.300 0.052 0.000 2.334 195 Y HA 0.663 5.227 4.550 0.023 0.000 0.336 195 Y C 0.309 176.137 175.900 -0.121 0.000 0.960 195 Y CA -0.715 57.309 58.100 -0.127 0.000 1.164 195 Y CB 1.975 40.271 38.460 -0.274 0.000 1.155 195 Y HN 0.651 nan 8.280 nan 0.000 0.478 196 A N 4.630 127.466 122.820 0.026 0.000 2.444 196 A HA 0.515 4.870 4.320 0.058 0.000 0.332 196 A C -1.403 176.195 177.584 0.023 0.000 1.430 196 A CA -0.477 51.647 52.037 0.143 0.000 0.975 196 A CB -0.518 18.674 19.000 0.320 0.000 1.147 196 A HN 0.712 nan 8.150 nan 0.000 0.524 197 Y N 1.309 121.593 120.300 -0.027 0.000 2.299 197 Y HA 0.219 4.779 4.550 0.017 0.000 0.326 197 Y C 1.885 177.345 175.900 -0.734 0.000 1.164 197 Y CA 0.546 58.503 58.100 -0.238 0.000 1.234 197 Y CB 1.519 39.895 38.460 -0.140 0.000 1.219 197 Y HN 0.783 nan 8.280 nan 0.000 0.497 198 S N -0.332 114.882 115.700 -0.810 0.000 2.447 198 S HA -0.025 4.480 4.470 0.058 0.000 0.233 198 S C 0.708 175.031 174.600 -0.462 0.000 1.006 198 S CA 1.012 58.482 58.200 -1.217 0.000 0.957 198 S CB -0.071 62.769 63.200 -0.601 0.000 0.773 198 S HN 0.682 nan 8.310 nan 0.000 0.507 199 T N 0.036 114.445 114.554 -0.242 0.000 2.843 199 T HA 0.645 5.030 4.350 0.058 0.000 0.302 199 T C -0.864 173.763 174.700 -0.122 0.000 1.232 199 T CA -0.231 61.790 62.100 -0.131 0.000 1.009 199 T CB 1.430 70.238 68.868 -0.101 0.000 1.254 199 T HN 0.480 nan 8.240 nan 0.000 0.504 200 A N 2.703 125.447 122.820 -0.126 0.000 2.406 200 A HA 0.611 4.966 4.320 0.058 0.000 0.243 200 A C -2.394 175.155 177.584 -0.058 0.000 1.082 200 A CA -0.897 51.060 52.037 -0.133 0.000 0.786 200 A CB -0.685 18.157 19.000 -0.263 0.000 1.029 200 A HN 0.621 nan 8.150 nan 0.000 0.495 201 P HA 0.272 nan 4.420 nan 0.000 0.264 201 P C 0.953 178.276 177.300 0.039 0.000 1.193 201 P CA 1.781 64.821 63.100 -0.101 0.000 0.763 201 P CB 0.605 32.230 31.700 -0.124 0.000 0.810 202 G N 1.029 109.786 108.800 -0.073 0.000 2.199 202 G HA2 -0.258 3.737 3.960 0.058 0.000 0.254 202 G HA3 -0.258 3.737 3.960 0.058 0.000 0.254 202 G C -0.258 174.464 174.900 -0.298 0.000 0.982 202 G CA -0.286 44.713 45.100 -0.168 0.000 0.632 202 G HN 0.443 nan 8.290 nan 0.000 0.529 203 Y N -0.337 119.837 120.300 -0.210 0.000 2.419 203 Y HA 0.681 5.268 4.550 0.061 0.000 0.328 203 Y C 0.869 176.599 175.900 -0.282 0.000 1.162 203 Y CA -1.373 56.600 58.100 -0.212 0.000 1.174 203 Y CB 0.632 39.034 38.460 -0.098 0.000 1.228 203 Y HN 0.141 nan 8.280 nan 0.000 0.473 204 Y N 0.580 120.800 120.300 -0.134 0.000 2.652 204 Y HA 0.162 4.747 4.550 0.058 0.000 0.344 204 Y C 0.762 176.321 175.900 -0.569 0.000 1.254 204 Y CA 0.367 58.201 58.100 -0.445 0.000 1.480 204 Y CB 0.494 38.510 38.460 -0.741 0.000 1.345 204 Y HN 0.419 nan 8.280 nan 0.000 0.617 205 S N 1.693 117.076 115.700 -0.529 0.000 2.542 205 S HA 0.645 5.150 4.470 0.058 0.000 0.293 205 S C -1.598 172.535 174.600 -0.779 0.000 1.089 205 S CA -0.735 57.138 58.200 -0.545 0.000 0.961 205 S CB 0.499 63.537 63.200 -0.270 0.000 1.062 205 S HN 0.536 nan 8.310 nan 0.000 0.483 206 W N 2.465 123.493 121.300 -0.454 0.000 2.627 206 W HA 0.705 5.400 4.660 0.058 0.000 0.339 206 W C 0.260 176.287 176.519 -0.821 0.000 1.058 206 W CA -0.938 55.937 57.345 -0.784 0.000 1.223 206 W CB 1.267 29.848 29.460 -1.464 0.000 1.389 206 W HN 0.619 nan 8.180 nan 0.000 0.541 207 R N 2.710 123.040 120.500 -0.283 0.000 2.564 207 R HA 0.240 4.615 4.340 0.058 0.000 0.284 207 R C -1.059 175.210 176.300 -0.052 0.000 1.031 207 R CA -0.679 55.313 56.100 -0.180 0.000 0.904 207 R CB 1.296 31.542 30.300 -0.090 0.000 1.199 207 R HN 0.558 nan 8.270 nan 0.000 0.443 208 N N 1.844 120.576 118.700 0.053 0.000 2.472 208 N HA -0.015 4.760 4.740 0.058 0.000 0.277 208 N C 0.594 176.158 175.510 0.090 0.000 1.081 208 N CA 0.228 53.364 53.050 0.142 0.000 0.973 208 N CB 1.682 40.333 38.487 0.273 0.000 1.105 208 N HN 0.771 nan 8.380 nan 0.000 0.470 209 S N 3.540 119.282 115.700 0.070 0.000 2.442 209 S HA -0.069 4.436 4.470 0.058 0.000 0.236 209 S C 1.209 175.841 174.600 0.053 0.000 1.007 209 S CA 0.941 59.170 58.200 0.049 0.000 0.965 209 S CB 0.141 63.364 63.200 0.038 0.000 0.773 209 S HN 0.646 nan 8.310 nan 0.000 0.504 210 K N 0.300 120.741 120.400 0.069 0.000 2.329 210 K HA 0.188 4.543 4.320 0.058 0.000 0.198 210 K C 0.852 177.496 176.600 0.073 0.000 1.085 210 K CA 0.714 57.039 56.287 0.062 0.000 0.961 210 K CB 0.239 32.773 32.500 0.057 0.000 0.971 210 K HN 0.233 nan 8.250 nan 0.000 0.502 211 D N 0.001 120.463 120.400 0.104 0.000 2.389 211 D HA 0.123 4.798 4.640 0.058 0.000 0.206 211 D C 0.831 177.205 176.300 0.123 0.000 1.055 211 D CA 0.662 54.734 54.000 0.121 0.000 0.856 211 D CB 1.053 41.956 40.800 0.171 0.000 0.957 211 D HN 0.294 nan 8.370 nan 0.000 0.509 212 G N 1.115 109.980 108.800 0.109 0.000 2.610 212 G HA2 -0.161 3.834 3.960 0.058 0.000 0.304 212 G HA3 -0.161 3.834 3.960 0.058 0.000 0.304 212 G C -0.080 174.879 174.900 0.098 0.000 1.309 212 G CA -0.290 44.862 45.100 0.086 0.000 0.906 212 G HN 0.315 nan 8.290 nan 0.000 0.521 213 S N -0.363 115.375 115.700 0.064 0.000 2.585 213 S HA 0.374 4.879 4.470 0.058 0.000 0.273 213 S C 1.211 175.871 174.600 0.100 0.000 1.339 213 S CA 0.627 58.846 58.200 0.032 0.000 1.028 213 S CB 0.838 64.063 63.200 0.042 0.000 0.906 213 S HN 0.835 nan 8.310 nan 0.000 0.528 214 W N 1.122 122.315 121.300 -0.179 0.000 2.335 214 W HA -0.090 4.601 4.660 0.052 0.000 0.311 214 W C 2.045 178.380 176.519 -0.307 0.000 1.213 214 W CA 0.224 57.192 57.345 -0.628 0.000 1.274 214 W CB -1.567 27.389 29.460 -0.840 0.000 1.148 214 W HN 0.881 nan 8.180 nan 0.000 0.498 215 F N 0.891 120.855 119.950 0.023 0.000 2.075 215 F HA -0.187 4.370 4.527 0.049 0.000 0.297 215 F C 2.113 177.941 175.800 0.048 0.000 1.113 215 F CA 1.492 59.517 58.000 0.042 0.000 1.218 215 F CB -0.779 38.252 39.000 0.050 0.000 0.984 215 F HN -0.327 nan 8.300 nan 0.000 0.472 216 I N 0.406 120.944 120.570 -0.054 0.000 2.315 216 I HA -0.250 3.955 4.170 0.058 0.000 0.248 216 I C 2.301 178.363 176.117 -0.092 0.000 1.117 216 I CA 1.180 62.382 61.300 -0.164 0.000 1.404 216 I CB -1.576 36.408 38.000 -0.027 0.000 1.071 216 I HN 0.326 nan 8.210 nan 0.000 0.419 217 Q N 0.466 120.268 119.800 0.004 0.000 2.077 217 Q HA -0.189 4.186 4.340 0.058 0.000 0.206 217 Q C 2.451 178.483 176.000 0.054 0.000 0.989 217 Q CA 2.258 58.097 55.803 0.059 0.000 0.853 217 Q CB -0.137 28.695 28.738 0.156 0.000 0.907 217 Q HN 0.427 nan 8.270 nan 0.000 0.418 218 S N 0.790 116.519 115.700 0.049 0.000 2.371 218 S HA -0.110 4.395 4.470 0.058 0.000 0.224 218 S C 1.821 176.423 174.600 0.003 0.000 1.029 218 S CA 0.708 58.959 58.200 0.085 0.000 0.978 218 S CB -0.256 63.029 63.200 0.141 0.000 0.833 218 S HN 0.226 nan 8.310 nan 0.000 0.466 219 L N 1.799 122.934 121.223 -0.147 0.000 1.989 219 L HA -0.133 4.242 4.340 0.058 0.000 0.211 219 L C 2.284 179.112 176.870 -0.071 0.000 1.071 219 L CA 1.762 56.493 54.840 -0.182 0.000 0.749 219 L CB -1.074 40.714 42.059 -0.451 0.000 0.890 219 L HN 0.333 nan 8.230 nan 0.000 0.431 220 C N -0.512 118.742 119.300 -0.076 0.000 2.429 220 C HA -0.092 4.403 4.460 0.058 0.000 0.277 220 C C 2.998 177.979 174.990 -0.015 0.000 1.262 220 C CA 0.621 59.611 59.018 -0.046 0.000 1.733 220 C CB -1.679 26.037 27.740 -0.041 0.000 2.010 220 C HN 0.735 nan 8.230 nan 0.000 0.483 221 A N 0.161 122.986 122.820 0.010 0.000 1.902 221 A HA -0.158 4.197 4.320 0.058 0.000 0.217 221 A C 2.161 179.766 177.584 0.034 0.000 1.181 221 A CA 1.751 53.800 52.037 0.021 0.000 0.623 221 A CB -0.435 18.593 19.000 0.048 0.000 0.818 221 A HN 0.496 nan 8.150 nan 0.000 0.443 222 M N -0.595 119.058 119.600 0.088 0.000 2.254 222 M HA 0.033 4.548 4.480 0.058 0.000 0.265 222 M C 2.104 178.518 176.300 0.190 0.000 1.066 222 M CA 1.024 56.443 55.300 0.198 0.000 1.123 222 M CB -1.322 31.420 32.600 0.237 0.000 1.388 222 M HN 0.381 nan 8.290 nan 0.000 0.425 223 L N -0.124 121.159 121.223 0.100 0.000 2.017 223 L HA -0.228 4.147 4.340 0.058 0.000 0.208 223 L C 2.546 179.419 176.870 0.005 0.000 1.073 223 L CA 1.267 56.138 54.840 0.051 0.000 0.745 223 L CB -0.610 41.411 42.059 -0.063 0.000 0.894 223 L HN 0.279 nan 8.230 nan 0.000 0.432 224 K N -0.298 120.085 120.400 -0.028 0.000 2.044 224 K HA -0.292 4.063 4.320 0.058 0.000 0.210 224 K C 2.172 178.722 176.600 -0.084 0.000 1.049 224 K CA 1.939 58.195 56.287 -0.052 0.000 0.927 224 K CB -0.173 32.295 32.500 -0.053 0.000 0.713 224 K HN 0.326 nan 8.250 nan 0.000 0.443 225 Q N -0.670 119.039 119.800 -0.153 0.000 2.137 225 Q HA -0.123 4.252 4.340 0.058 0.000 0.198 225 Q C 0.783 176.513 176.000 -0.449 0.000 0.960 225 Q CA 1.333 56.902 55.803 -0.391 0.000 0.847 225 Q CB 0.283 28.627 28.738 -0.657 0.000 0.915 225 Q HN 0.353 nan 8.270 nan 0.000 0.448 226 Y N -1.884 118.465 120.300 0.081 0.000 2.453 226 Y HA 0.431 5.019 4.550 0.062 0.000 0.247 226 Y C 1.621 177.635 175.900 0.191 0.000 1.124 226 Y CA 0.026 58.201 58.100 0.125 0.000 1.243 226 Y CB 0.224 38.767 38.460 0.138 0.000 1.213 226 Y HN 0.170 nan 8.280 nan 0.000 0.523 227 A N 0.567 123.558 122.820 0.285 0.000 2.019 227 A HA -0.191 4.164 4.320 0.058 0.000 0.219 227 A C 1.583 179.428 177.584 0.436 0.000 1.164 227 A CA 2.085 54.325 52.037 0.338 0.000 0.644 227 A CB -0.519 18.549 19.000 0.113 0.000 0.805 227 A HN 0.461 nan 8.150 nan 0.000 0.449 228 D N -1.676 118.891 120.400 0.279 0.000 2.340 228 D HA 0.050 4.726 4.640 0.058 0.000 0.220 228 D C 1.161 177.425 176.300 -0.060 0.000 1.039 228 D CA 0.751 54.854 54.000 0.172 0.000 0.866 228 D CB 0.147 40.968 40.800 0.036 0.000 0.913 228 D HN 0.507 nan 8.370 nan 0.000 0.523 229 K N -0.798 119.726 120.400 0.207 0.000 2.493 229 K HA 0.299 4.654 4.320 0.058 0.000 0.201 229 K C 0.105 176.929 176.600 0.373 0.000 1.355 229 K CA -0.037 56.353 56.287 0.172 0.000 0.953 229 K CB 0.968 33.600 32.500 0.221 0.000 1.316 229 K HN -0.013 nan 8.250 nan 0.000 0.522 230 L N 1.431 122.930 121.223 0.460 0.000 2.319 230 L HA 0.367 4.742 4.340 0.058 0.000 0.267 230 L C -0.144 176.918 176.870 0.319 0.000 1.011 230 L CA -1.016 54.052 54.840 0.380 0.000 0.818 230 L CB 1.715 43.913 42.059 0.232 0.000 1.316 230 L HN 0.071 nan 8.230 nan 0.000 0.432 231 E N 0.568 120.806 120.200 0.064 0.000 2.390 231 E HA -0.059 4.326 4.350 0.058 0.000 0.261 231 E C 0.413 176.904 176.600 -0.182 0.000 1.076 231 E CA 0.008 56.111 56.400 -0.495 0.000 0.905 231 E CB 0.829 30.060 29.700 -0.782 0.000 0.984 231 E HN 0.439 nan 8.360 nan 0.000 0.427 232 F N 4.025 123.736 119.950 -0.399 0.000 2.161 232 F HA -0.238 4.345 4.527 0.093 0.000 0.300 232 F C 1.904 177.659 175.800 -0.074 0.000 1.089 232 F CA 1.472 59.378 58.000 -0.158 0.000 1.282 232 F CB -0.053 38.796 39.000 -0.250 0.000 1.010 232 F HN 0.455 nan 8.300 nan 0.000 0.485 233 M N -0.830 118.618 119.600 -0.253 0.000 2.213 233 M HA -0.198 4.317 4.480 0.058 0.000 0.263 233 M C 2.214 178.480 176.300 -0.056 0.000 1.062 233 M CA 1.597 56.749 55.300 -0.247 0.000 1.105 233 M CB -1.718 30.769 32.600 -0.187 0.000 1.385 233 M HN 0.357 nan 8.290 nan 0.000 0.417 234 H N -0.497 118.506 119.070 -0.110 0.000 2.395 234 H HA 0.048 4.634 4.556 0.050 0.000 0.299 234 H C 2.220 177.495 175.328 -0.089 0.000 1.070 234 H CA 0.719 56.715 56.048 -0.087 0.000 1.356 234 H CB 0.275 29.998 29.762 -0.064 0.000 1.401 234 H HN 0.265 nan 8.280 nan 0.000 0.524 235 I N 0.895 121.520 120.570 0.092 0.000 2.163 235 I HA -0.290 3.916 4.170 0.058 0.000 0.243 235 I C 2.077 178.217 176.117 0.040 0.000 1.085 235 I CA 1.202 62.567 61.300 0.109 0.000 1.347 235 I CB -0.198 37.981 38.000 0.299 0.000 1.044 235 I HN 0.244 nan 8.210 nan 0.000 0.408 236 L N 0.001 121.170 121.223 -0.089 0.000 2.201 236 L HA -0.169 4.206 4.340 0.058 0.000 0.212 236 L C 2.529 179.392 176.870 -0.012 0.000 1.105 236 L CA 1.264 56.040 54.840 -0.107 0.000 0.775 236 L CB -0.806 41.068 42.059 -0.308 0.000 0.913 236 L HN 0.283 nan 8.230 nan 0.000 0.440 237 T N -0.778 113.770 114.554 -0.011 0.000 2.867 237 T HA -0.100 4.285 4.350 0.058 0.000 0.268 237 T C 1.977 176.683 174.700 0.010 0.000 1.057 237 T CA 0.873 62.977 62.100 0.005 0.000 1.136 237 T CB -0.083 68.783 68.868 -0.003 0.000 0.874 237 T HN 0.330 nan 8.240 nan 0.000 0.466 238 R N 0.702 121.203 120.500 0.001 0.000 2.090 238 R HA 0.028 4.403 4.340 0.058 0.000 0.228 238 R C 2.475 178.825 176.300 0.083 0.000 1.110 238 R CA 0.781 56.894 56.100 0.022 0.000 0.973 238 R CB -0.929 29.364 30.300 -0.012 0.000 0.869 238 R HN 0.287 nan 8.270 nan 0.000 0.440 239 V N 2.414 122.386 119.914 0.096 0.000 2.287 239 V HA -0.281 3.874 4.120 0.058 0.000 0.248 239 V C 1.795 177.988 176.094 0.165 0.000 1.053 239 V CA 1.954 64.334 62.300 0.132 0.000 1.027 239 V CB -0.663 31.230 31.823 0.116 0.000 0.646 239 V HN 0.286 nan 8.190 nan 0.000 0.447 240 N N 0.158 118.941 118.700 0.138 0.000 2.061 240 N HA -0.219 4.556 4.740 0.058 0.000 0.193 240 N C 1.965 177.540 175.510 0.109 0.000 1.030 240 N CA 1.878 55.003 53.050 0.125 0.000 0.856 240 N CB -0.466 38.067 38.487 0.078 0.000 1.023 240 N HN 0.459 nan 8.380 nan 0.000 0.424 241 R N 1.000 121.550 120.500 0.083 0.000 2.075 241 R HA -0.026 4.349 4.340 0.058 0.000 0.232 241 R C 2.074 178.429 176.300 0.093 0.000 1.126 241 R CA 1.305 57.446 56.100 0.068 0.000 0.963 241 R CB -0.024 30.299 30.300 0.039 0.000 0.858 241 R HN 0.156 nan 8.270 nan 0.000 0.435 242 K N -0.158 120.317 120.400 0.125 0.000 2.026 242 K HA -0.105 4.251 4.320 0.058 0.000 0.208 242 K C 1.823 178.579 176.600 0.260 0.000 1.048 242 K CA 1.663 58.048 56.287 0.165 0.000 0.929 242 K CB 0.020 32.634 32.500 0.191 0.000 0.713 242 K HN 0.054 nan 8.250 nan 0.000 0.439 243 V N 1.240 121.316 119.914 0.269 0.000 2.295 243 V HA -0.236 3.920 4.120 0.058 0.000 0.246 243 V C 2.434 178.667 176.094 0.233 0.000 1.049 243 V CA 2.004 64.480 62.300 0.293 0.000 1.024 243 V CB -0.731 31.251 31.823 0.265 0.000 0.648 243 V HN 0.511 nan 8.190 nan 0.000 0.447 244 A N 0.603 123.522 122.820 0.164 0.000 1.933 244 A HA -0.222 4.133 4.320 0.058 0.000 0.218 244 A C 2.439 180.062 177.584 0.065 0.000 1.175 244 A CA 2.688 54.792 52.037 0.111 0.000 0.628 244 A CB -0.763 18.283 19.000 0.077 0.000 0.814 244 A HN 0.652 nan 8.150 nan 0.000 0.444 245 T N -3.659 110.925 114.554 0.050 0.000 3.039 245 T HA 0.148 4.533 4.350 0.058 0.000 0.250 245 T C 1.460 176.122 174.700 -0.063 0.000 1.052 245 T CA 0.973 63.072 62.100 -0.002 0.000 1.125 245 T CB -0.027 68.840 68.868 -0.002 0.000 0.908 245 T HN 0.533 nan 8.240 nan 0.000 0.473 246 E N -0.303 119.844 120.200 -0.089 0.000 2.415 246 E HA 0.280 4.665 4.350 0.058 0.000 0.197 246 E C -0.673 175.603 176.600 -0.541 0.000 1.007 246 E CA 0.039 56.257 56.400 -0.304 0.000 0.890 246 E CB 0.301 29.761 29.700 -0.399 0.000 0.891 246 E HN 0.461 nan 8.360 nan 0.000 0.496 247 F N 0.939 120.622 119.950 -0.446 0.000 2.480 247 F HA 0.406 4.969 4.527 0.060 0.000 0.329 247 F C 0.075 175.396 175.800 -0.799 0.000 1.091 247 F CA -0.699 56.768 58.000 -0.888 0.000 0.972 247 F CB 1.880 39.853 39.000 -1.711 0.000 1.150 247 F HN -0.264 nan 8.300 nan 0.000 0.467 248 E N 0.982 120.913 120.200 -0.447 0.000 2.321 248 E HA 0.352 4.737 4.350 0.058 0.000 0.278 248 E C -1.179 175.507 176.600 0.144 0.000 0.902 248 E CA -0.682 55.645 56.400 -0.122 0.000 0.758 248 E CB 1.810 31.456 29.700 -0.091 0.000 1.213 248 E HN 0.639 nan 8.360 nan 0.000 0.426 249 S N 2.739 118.560 115.700 0.202 0.000 2.593 249 S HA 0.376 4.881 4.470 0.058 0.000 0.269 249 S C -0.403 174.252 174.600 0.091 0.000 1.334 249 S CA -0.476 57.751 58.200 0.045 0.000 1.015 249 S CB 0.516 63.326 63.200 -0.650 0.000 0.912 249 S HN 0.434 nan 8.310 nan 0.000 0.541 250 F N 1.367 121.329 119.950 0.021 0.000 2.539 250 F HA 0.630 5.192 4.527 0.057 0.000 0.318 250 F C -0.373 175.444 175.800 0.028 0.000 1.135 250 F CA -0.099 58.006 58.000 0.175 0.000 0.915 250 F CB 1.871 40.930 39.000 0.098 0.000 1.176 250 F HN 0.879 nan 8.300 nan 0.000 0.440 251 S N 4.657 120.033 115.700 -0.541 0.000 2.537 251 S HA 0.421 4.926 4.470 0.058 0.000 0.270 251 S C -0.070 174.148 174.600 -0.636 0.000 1.142 251 S CA -0.576 57.302 58.200 -0.536 0.000 0.870 251 S CB 0.683 63.808 63.200 -0.126 0.000 1.112 251 S HN 0.482 nan 8.310 nan 0.000 0.466 252 F N 1.378 121.139 119.950 -0.314 0.000 2.407 252 F HA 0.220 4.783 4.527 0.060 0.000 0.299 252 F C 1.397 177.101 175.800 -0.160 0.000 1.097 252 F CA 0.187 58.036 58.000 -0.252 0.000 1.422 252 F CB -0.252 38.681 39.000 -0.111 0.000 1.067 252 F HN 0.524 nan 8.300 nan 0.000 0.539 253 D N 0.455 120.897 120.400 0.070 0.000 2.336 253 D HA 0.299 4.974 4.640 0.058 0.000 0.249 253 D C 1.258 177.544 176.300 -0.023 0.000 1.213 253 D CA 0.238 54.270 54.000 0.054 0.000 0.870 253 D CB 1.404 42.308 40.800 0.174 0.000 1.076 253 D HN 0.111 nan 8.370 nan 0.000 0.483 254 A N 3.350 126.136 122.820 -0.056 0.000 1.978 254 A HA -0.184 4.171 4.320 0.058 0.000 0.220 254 A C 2.072 179.606 177.584 -0.082 0.000 1.170 254 A CA 1.778 53.790 52.037 -0.042 0.000 0.636 254 A CB -0.521 18.457 19.000 -0.036 0.000 0.810 254 A HN 0.648 nan 8.150 nan 0.000 0.448 255 T N -0.543 113.867 114.554 -0.240 0.000 2.737 255 T HA -0.146 4.239 4.350 0.058 0.000 0.269 255 T C 0.834 175.260 174.700 -0.456 0.000 1.040 255 T CA 1.679 63.502 62.100 -0.461 0.000 1.142 255 T CB -0.394 67.943 68.868 -0.886 0.000 0.861 255 T HN 0.484 nan 8.240 nan 0.000 0.456 256 F N -0.196 119.769 119.950 0.026 0.000 2.639 256 F HA 0.364 4.925 4.527 0.057 0.000 0.302 256 F C 0.599 176.302 175.800 -0.163 0.000 1.097 256 F CA -1.210 56.772 58.000 -0.030 0.000 1.294 256 F CB -0.391 38.598 39.000 -0.018 0.000 1.027 256 F HN 0.149 nan 8.300 nan 0.000 0.550 257 H N 0.287 119.306 119.070 -0.086 0.000 2.463 257 H HA 0.621 5.213 4.556 0.060 0.000 0.332 257 H C 0.683 175.960 175.328 -0.085 0.000 1.127 257 H CA -0.518 55.442 56.048 -0.147 0.000 1.238 257 H CB 1.405 31.056 29.762 -0.184 0.000 1.478 257 H HN 0.141 nan 8.280 nan 0.000 0.499 258 A N 2.961 125.333 122.820 -0.747 0.000 2.925 258 A HA -0.172 4.183 4.320 0.058 0.000 0.265 258 A C -0.156 177.319 177.584 -0.182 0.000 1.419 258 A CA 0.762 52.492 52.037 -0.511 0.000 0.807 258 A CB -2.144 16.548 19.000 -0.513 0.000 1.043 258 A HN 0.518 nan 8.150 nan 0.000 0.600 259 K N 0.220 120.528 120.400 -0.153 0.000 2.098 259 K HA 0.682 5.037 4.320 0.058 0.000 0.261 259 K C 0.354 177.051 176.600 0.163 0.000 0.987 259 K CA -0.293 56.009 56.287 0.026 0.000 0.916 259 K CB 0.923 33.458 32.500 0.057 0.000 1.039 259 K HN 0.396 nan 8.250 nan 0.000 0.455 260 K N 1.135 121.729 120.400 0.323 0.000 2.346 260 K HA 0.411 4.767 4.320 0.058 0.000 0.238 260 K C -0.764 176.143 176.600 0.512 0.000 1.039 260 K CA -0.784 55.724 56.287 0.369 0.000 0.861 260 K CB 1.977 34.591 32.500 0.191 0.000 1.278 260 K HN 0.557 nan 8.250 nan 0.000 0.460 261 Q N 0.933 121.006 119.800 0.455 0.000 2.320 261 Q HA 0.462 4.837 4.340 0.058 0.000 0.272 261 Q C -1.854 174.271 176.000 0.209 0.000 1.023 261 Q CA -0.703 55.324 55.803 0.374 0.000 0.855 261 Q CB 1.935 31.038 28.738 0.607 0.000 1.367 261 Q HN 0.499 nan 8.270 nan 0.000 0.406 262 I N 5.113 125.724 120.570 0.068 0.000 2.410 262 I HA 0.537 4.742 4.170 0.058 0.000 0.286 262 I C -2.698 173.422 176.117 0.004 0.000 1.009 262 I CA -2.318 59.004 61.300 0.037 0.000 1.111 262 I CB 1.758 39.746 38.000 -0.021 0.000 1.262 262 I HN 0.497 nan 8.210 nan 0.000 0.443 263 P HA 0.189 nan 4.420 nan 0.000 0.272 263 P C -1.297 176.001 177.300 -0.004 0.000 1.240 263 P CA -0.438 62.644 63.100 -0.030 0.000 0.791 263 P CB 0.556 32.300 31.700 0.073 0.000 0.978 264 C N 2.958 122.256 119.300 -0.002 0.000 2.383 264 C HA 0.546 5.041 4.460 0.058 0.000 0.330 264 C C -0.524 174.546 174.990 0.132 0.000 1.168 264 C CA -0.585 58.461 59.018 0.046 0.000 1.374 264 C CB -1.288 26.453 27.740 0.002 0.000 2.014 264 C HN 0.403 nan 8.230 nan 0.000 0.439 265 I N 6.395 127.025 120.570 0.100 0.000 2.325 265 I HA 0.369 4.574 4.170 0.058 0.000 0.291 265 I C -0.255 175.938 176.117 0.127 0.000 1.019 265 I CA -0.170 61.191 61.300 0.101 0.000 1.302 265 I CB 1.322 39.338 38.000 0.028 0.000 1.401 265 I HN 0.305 nan 8.210 nan 0.000 0.485 266 V N 5.389 125.422 119.914 0.198 0.000 2.326 266 V HA 0.246 4.401 4.120 0.058 0.000 0.281 266 V C 0.074 176.298 176.094 0.218 0.000 1.015 266 V CA -0.340 62.086 62.300 0.210 0.000 0.823 266 V CB 1.256 33.251 31.823 0.287 0.000 1.009 266 V HN 0.770 nan 8.190 nan 0.000 0.436 267 S N 5.777 121.560 115.700 0.138 0.000 2.474 267 S HA 0.609 5.114 4.470 0.058 0.000 0.321 267 S C 0.198 174.869 174.600 0.119 0.000 1.080 267 S CA -0.593 57.679 58.200 0.119 0.000 1.106 267 S CB 0.849 64.081 63.200 0.053 0.000 0.984 267 S HN 0.710 nan 8.310 nan 0.000 0.464 268 M N 5.310 125.005 119.600 0.159 0.000 2.673 268 M HA 0.305 4.820 4.480 0.058 0.000 0.334 268 M C -0.541 175.826 176.300 0.113 0.000 1.211 268 M CA -0.120 55.264 55.300 0.140 0.000 0.962 268 M CB 0.177 32.890 32.600 0.189 0.000 1.343 268 M HN 0.404 nan 8.290 nan 0.000 0.511 269 L N 0.295 121.564 121.223 0.076 0.000 2.473 269 L HA 0.145 4.520 4.340 0.058 0.000 0.268 269 L C 1.558 178.438 176.870 0.017 0.000 1.215 269 L CA 0.184 55.043 54.840 0.032 0.000 0.823 269 L CB 0.698 42.761 42.059 0.006 0.000 1.099 269 L HN 0.353 nan 8.230 nan 0.000 0.483 270 T N -2.671 111.883 114.554 -0.000 0.000 3.044 270 T HA 0.276 4.661 4.350 0.058 0.000 0.260 270 T C 0.397 175.087 174.700 -0.017 0.000 1.019 270 T CA -0.190 61.908 62.100 -0.004 0.000 0.921 270 T CB 0.314 69.182 68.868 -0.000 0.000 1.053 270 T HN 0.524 nan 8.240 nan 0.000 0.533 271 K N 0.465 120.846 120.400 -0.033 0.000 2.499 271 K HA 0.494 4.849 4.320 0.058 0.000 0.277 271 K C -1.208 175.343 176.600 -0.081 0.000 1.025 271 K CA -0.908 55.356 56.287 -0.040 0.000 0.900 271 K CB 2.090 34.572 32.500 -0.030 0.000 1.494 271 K HN 0.100 nan 8.250 nan 0.000 0.442 272 E N 0.909 121.054 120.200 -0.092 0.000 2.366 272 E HA 0.203 4.588 4.350 0.058 0.000 0.266 272 E C -1.078 175.339 176.600 -0.305 0.000 1.051 272 E CA -0.507 55.762 56.400 -0.218 0.000 0.884 272 E CB 0.705 30.306 29.700 -0.165 0.000 1.006 272 E HN 0.113 nan 8.360 nan 0.000 0.417 273 L N 3.855 124.770 121.223 -0.513 0.000 2.343 273 L HA 0.347 4.722 4.340 0.058 0.000 0.278 273 L C -1.928 174.407 176.870 -0.892 0.000 0.996 273 L CA -0.534 53.965 54.840 -0.567 0.000 0.831 273 L CB 0.455 42.232 42.059 -0.470 0.000 1.232 273 L HN 0.416 nan 8.230 nan 0.000 0.413 274 Y N 5.255 125.134 120.300 -0.703 0.000 2.328 274 Y HA 0.345 4.938 4.550 0.071 0.000 0.336 274 Y C 0.439 175.921 175.900 -0.697 0.000 0.960 274 Y CA -0.432 57.163 58.100 -0.842 0.000 1.134 274 Y CB 1.323 38.901 38.460 -1.470 0.000 1.166 274 Y HN 0.549 nan 8.280 nan 0.000 0.464 275 F N 0.412 120.260 119.950 -0.170 0.000 2.259 275 F HA -0.196 4.364 4.527 0.055 0.000 0.298 275 F C 1.887 177.703 175.800 0.026 0.000 1.088 275 F CA 0.994 58.951 58.000 -0.071 0.000 1.358 275 F CB -0.492 38.491 39.000 -0.030 0.000 1.040 275 F HN 0.703 nan 8.300 nan 0.000 0.505 276 Y N -1.904 118.559 120.300 0.271 0.000 2.616 276 Y HA 0.121 4.706 4.550 0.059 0.000 0.296 276 Y C 1.075 177.123 175.900 0.247 0.000 1.154 276 Y CA -0.391 57.840 58.100 0.218 0.000 1.325 276 Y CB -1.869 36.705 38.460 0.190 0.000 1.007 276 Y HN 0.082 nan 8.280 nan 0.000 0.542 277 H N 0.000 118.987 119.070 -0.139 0.000 2.539 277 H HA 0.000 4.594 4.556 0.063 0.000 0.296 277 H CA 0.000 55.995 56.048 -0.089 0.000 1.023 277 H CB 0.000 29.670 29.762 -0.154 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496