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 3fpn_1_B DATA FIRST_RESID 157 DATA SEQUENCE LVVSLRVGME IERNALLRRL VDIQYDRNDI DFRRGTFRVR GDVVEIFPAS DATA SEQUENCE RDEHCIRVEF FGDEIERIRE VDALTGEVLG EREHVAIFPA SHFV 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 157 L HA 0.000 nan 4.340 nan 0.000 0.249 157 L C 0.000 176.799 176.870 -0.118 0.000 1.165 157 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 157 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 158 V N 2.337 122.112 119.914 -0.232 0.000 2.694 158 V HA 0.061 4.182 4.120 0.001 0.000 0.306 158 V C 0.107 176.009 176.094 -0.319 0.000 1.054 158 V CA 0.343 62.354 62.300 -0.482 0.000 1.161 158 V CB 1.533 32.826 31.823 -0.884 0.000 0.916 158 V HN -0.004 nan 8.190 nan 0.000 0.490 159 V N 7.462 127.189 119.914 -0.311 0.000 2.318 159 V HA 0.334 4.455 4.120 0.001 0.000 0.271 159 V C 0.383 176.354 176.094 -0.205 0.000 1.030 159 V CA -0.160 62.010 62.300 -0.216 0.000 0.844 159 V CB 1.103 32.806 31.823 -0.200 0.000 1.015 159 V HN 0.964 nan 8.190 nan 0.000 0.460 160 S N 6.606 122.213 115.700 -0.154 0.000 2.499 160 S HA 0.729 5.199 4.470 0.001 0.000 0.279 160 S C -0.344 174.213 174.600 -0.073 0.000 1.219 160 S CA -0.421 57.718 58.200 -0.103 0.000 1.062 160 S CB 0.752 63.910 63.200 -0.069 0.000 0.978 160 S HN 0.509 nan 8.310 nan 0.000 0.489 161 L N 3.213 124.402 121.223 -0.057 0.000 2.408 161 L HA 0.701 5.041 4.340 0.001 0.000 0.268 161 L C -0.071 176.756 176.870 -0.072 0.000 0.986 161 L CA -0.681 54.113 54.840 -0.077 0.000 0.820 161 L CB 1.867 43.861 42.059 -0.109 0.000 1.303 161 L HN 0.528 nan 8.230 nan 0.000 0.411 162 R N 1.541 121.966 120.500 -0.124 0.000 2.739 162 R HA 0.591 4.932 4.340 0.001 0.000 0.271 162 R C -1.544 174.623 176.300 -0.222 0.000 1.010 162 R CA -0.647 55.318 56.100 -0.224 0.000 0.897 162 R CB 2.439 32.563 30.300 -0.292 0.000 1.236 162 R HN 0.358 nan 8.270 nan 0.000 0.466 163 V N 2.758 122.522 119.914 -0.250 0.000 2.599 163 V HA 0.222 4.342 4.120 0.001 0.000 0.300 163 V C 1.407 177.405 176.094 -0.159 0.000 1.034 163 V CA 1.790 63.973 62.300 -0.194 0.000 1.115 163 V CB 0.857 32.577 31.823 -0.172 0.000 0.934 163 V HN 1.126 nan 8.190 nan 0.000 0.485 164 G N 4.050 112.775 108.800 -0.125 0.000 2.199 164 G HA2 -0.294 3.666 3.960 0.001 0.000 0.254 164 G HA3 -0.294 3.666 3.960 0.001 0.000 0.254 164 G C 0.298 175.160 174.900 -0.064 0.000 0.982 164 G CA 0.254 45.306 45.100 -0.081 0.000 0.632 164 G HN 0.722 nan 8.290 nan 0.000 0.529 165 M N 1.643 121.192 119.600 -0.086 0.000 2.252 165 M HA 0.346 4.827 4.480 0.001 0.000 0.348 165 M C 0.500 176.784 176.300 -0.026 0.000 1.334 165 M CA 0.271 55.536 55.300 -0.058 0.000 1.071 165 M CB 0.384 32.939 32.600 -0.075 0.000 1.763 165 M HN 0.301 nan 8.290 nan 0.000 0.452 166 E N 6.250 126.449 120.200 -0.001 0.000 2.052 166 E HA 0.439 4.790 4.350 0.001 0.000 0.283 166 E C -1.494 175.128 176.600 0.037 0.000 1.071 166 E CA -0.279 56.136 56.400 0.025 0.000 0.851 166 E CB 0.635 30.346 29.700 0.019 0.000 1.066 166 E HN 0.731 nan 8.360 nan 0.000 0.396 167 I N 2.923 123.543 120.570 0.084 0.000 2.787 167 I HA 0.211 4.381 4.170 0.001 0.000 0.294 167 I C -1.116 175.094 176.117 0.155 0.000 1.365 167 I CA -0.590 60.769 61.300 0.098 0.000 1.029 167 I CB 1.851 39.912 38.000 0.101 0.000 1.313 167 I HN 0.475 nan 8.210 nan 0.000 0.431 168 E N 5.173 125.398 120.200 0.043 0.000 2.366 168 E HA 0.201 4.552 4.350 0.001 0.000 0.266 168 E C 0.557 177.038 176.600 -0.199 0.000 1.051 168 E CA -0.277 56.090 56.400 -0.054 0.000 0.884 168 E CB 1.227 30.878 29.700 -0.082 0.000 1.006 168 E HN 0.486 nan 8.360 nan 0.000 0.417 169 R N 2.774 122.936 120.500 -0.564 0.000 2.094 169 R HA -0.226 4.114 4.340 0.001 0.000 0.239 169 R C 1.404 177.437 176.300 -0.445 0.000 1.137 169 R CA 2.199 57.714 56.100 -0.974 0.000 0.943 169 R CB -0.091 29.567 30.300 -1.070 0.000 0.850 169 R HN 0.591 nan 8.270 nan 0.000 0.433 170 N N -0.451 118.076 118.700 -0.288 0.000 2.289 170 N HA -0.152 4.588 4.740 0.001 0.000 0.184 170 N C 1.642 177.070 175.510 -0.137 0.000 1.016 170 N CA 0.678 53.622 53.050 -0.177 0.000 0.872 170 N CB -0.067 38.348 38.487 -0.121 0.000 0.973 170 N HN 0.336 nan 8.380 nan 0.000 0.433 171 A N 1.459 124.206 122.820 -0.122 0.000 1.902 171 A HA -0.132 4.189 4.320 0.001 0.000 0.217 171 A C 2.141 179.668 177.584 -0.094 0.000 1.181 171 A CA 0.940 52.928 52.037 -0.082 0.000 0.623 171 A CB -0.639 18.330 19.000 -0.052 0.000 0.818 171 A HN 0.247 nan 8.150 nan 0.000 0.443 172 L N -0.753 120.409 121.223 -0.103 0.000 2.046 172 L HA -0.130 4.211 4.340 0.001 0.000 0.208 172 L C 2.115 178.839 176.870 -0.243 0.000 1.077 172 L CA 1.688 56.455 54.840 -0.121 0.000 0.747 172 L CB -0.657 41.396 42.059 -0.011 0.000 0.896 172 L HN 0.243 nan 8.230 nan 0.000 0.432 173 L N -0.186 120.869 121.223 -0.281 0.000 2.012 173 L HA -0.194 4.147 4.340 0.001 0.000 0.210 173 L C 2.784 179.539 176.870 -0.192 0.000 1.073 173 L CA 1.794 56.416 54.840 -0.364 0.000 0.748 173 L CB -1.063 40.877 42.059 -0.199 0.000 0.891 173 L HN 0.300 nan 8.230 nan 0.000 0.431 174 R N -0.971 119.469 120.500 -0.099 0.000 2.091 174 R HA -0.146 4.195 4.340 0.001 0.000 0.238 174 R C 2.316 178.594 176.300 -0.038 0.000 1.136 174 R CA 1.364 57.442 56.100 -0.036 0.000 0.959 174 R CB -0.365 29.917 30.300 -0.031 0.000 0.856 174 R HN 0.364 nan 8.270 nan 0.000 0.437 175 R N 0.542 120.995 120.500 -0.078 0.000 2.096 175 R HA -0.079 4.261 4.340 0.001 0.000 0.235 175 R C 2.367 178.623 176.300 -0.073 0.000 1.127 175 R CA 1.124 57.181 56.100 -0.072 0.000 0.968 175 R CB -0.377 29.868 30.300 -0.092 0.000 0.861 175 R HN 0.216 nan 8.270 nan 0.000 0.440 176 L N 0.124 121.256 121.223 -0.151 0.000 2.017 176 L HA -0.167 4.173 4.340 0.001 0.000 0.208 176 L C 2.395 179.361 176.870 0.160 0.000 1.073 176 L CA 1.006 55.766 54.840 -0.133 0.000 0.745 176 L CB -0.470 41.310 42.059 -0.466 0.000 0.894 176 L HN 0.016 nan 8.230 nan 0.000 0.432 177 V N -0.241 119.778 119.914 0.175 0.000 2.332 177 V HA -0.305 3.815 4.120 0.001 0.000 0.248 177 V C 2.092 178.281 176.094 0.158 0.000 1.055 177 V CA 1.872 64.314 62.300 0.235 0.000 1.038 177 V CB -0.576 31.367 31.823 0.200 0.000 0.651 177 V HN 0.439 nan 8.190 nan 0.000 0.450 178 D N 0.512 120.970 120.400 0.097 0.000 2.190 178 D HA -0.130 4.511 4.640 0.001 0.000 0.200 178 D C 1.544 177.902 176.300 0.096 0.000 0.992 178 D CA 1.687 55.731 54.000 0.073 0.000 0.854 178 D CB -0.174 40.646 40.800 0.034 0.000 0.936 178 D HN 0.693 nan 8.370 nan 0.000 0.462 179 I N -2.525 118.129 120.570 0.139 0.000 3.874 179 I HA 0.255 4.425 4.170 0.001 0.000 0.331 179 I C -0.406 175.866 176.117 0.259 0.000 1.489 179 I CA -0.312 61.096 61.300 0.181 0.000 1.187 179 I CB 0.261 38.364 38.000 0.171 0.000 1.150 179 I HN -0.295 nan 8.210 nan 0.000 0.412 180 Q N -0.819 119.106 119.800 0.209 0.000 2.465 180 Q HA -0.208 4.132 4.340 0.001 0.000 0.248 180 Q C -0.839 175.210 176.000 0.081 0.000 0.819 180 Q CA 1.045 56.925 55.803 0.127 0.000 1.219 180 Q CB -2.702 26.075 28.738 0.065 0.000 1.472 180 Q HN 0.784 nan 8.270 nan 0.000 0.630 181 Y N 0.674 121.070 120.300 0.160 0.000 2.319 181 Y HA 0.319 4.869 4.550 0.000 0.000 0.328 181 Y C 0.760 176.786 175.900 0.210 0.000 1.133 181 Y CA -0.491 57.745 58.100 0.226 0.000 1.265 181 Y CB 0.811 39.484 38.460 0.356 0.000 1.218 181 Y HN -0.039 nan 8.280 nan 0.000 0.508 182 D N 2.468 122.960 120.400 0.154 0.000 2.163 182 D HA 0.202 4.842 4.640 0.001 0.000 0.248 182 D C -0.315 175.695 176.300 -0.483 0.000 1.035 182 D CA -0.817 53.154 54.000 -0.049 0.000 0.872 182 D CB 1.305 42.074 40.800 -0.053 0.000 1.183 182 D HN 0.432 nan 8.370 nan 0.000 0.445 183 R N 1.935 122.015 120.500 -0.699 0.000 2.401 183 R HA 0.125 4.466 4.340 0.001 0.000 0.299 183 R C -0.596 175.436 176.300 -0.447 0.000 1.064 183 R CA 0.021 55.504 56.100 -1.029 0.000 1.000 183 R CB 0.204 30.159 30.300 -0.575 0.000 0.973 183 R HN 0.235 nan 8.270 nan 0.000 0.438 184 N N 3.561 122.046 118.700 -0.358 0.000 2.640 184 N HA 0.068 4.809 4.740 0.001 0.000 0.262 184 N C -1.076 174.374 175.510 -0.101 0.000 1.174 184 N CA -0.370 52.585 53.050 -0.158 0.000 0.791 184 N CB 1.334 39.766 38.487 -0.092 0.000 1.279 184 N HN 0.611 nan 8.380 nan 0.000 0.535 185 D N 1.527 121.869 120.400 -0.098 0.000 2.347 185 D HA 0.021 4.662 4.640 0.001 0.000 0.215 185 D C 1.340 177.575 176.300 -0.109 0.000 0.976 185 D CA 0.497 54.453 54.000 -0.074 0.000 0.884 185 D CB 0.890 41.661 40.800 -0.048 0.000 0.915 185 D HN 0.490 nan 8.370 nan 0.000 0.526 186 I N -0.019 120.484 120.570 -0.112 0.000 4.018 186 I HA 0.088 4.259 4.170 0.001 0.000 0.337 186 I C -0.257 175.767 176.117 -0.155 0.000 1.327 186 I CA 0.169 61.399 61.300 -0.116 0.000 1.100 186 I CB 0.566 38.528 38.000 -0.063 0.000 1.025 186 I HN -0.295 nan 8.210 nan 0.000 0.396 187 D N -1.655 118.617 120.400 -0.214 0.000 2.645 187 D HA 0.287 4.928 4.640 0.001 0.000 0.228 187 D C -0.283 175.757 176.300 -0.434 0.000 1.148 187 D CA -0.396 53.476 54.000 -0.214 0.000 0.860 187 D CB 1.592 42.339 40.800 -0.090 0.000 1.548 187 D HN -0.145 nan 8.370 nan 0.000 0.460 188 F N 0.488 120.249 119.950 -0.316 0.000 2.639 188 F HA 0.167 4.695 4.527 0.001 0.000 0.300 188 F C 1.369 176.724 175.800 -0.741 0.000 1.109 188 F CA -0.520 57.024 58.000 -0.760 0.000 1.335 188 F CB 0.259 38.953 39.000 -0.509 0.000 1.014 188 F HN -0.006 nan 8.300 nan 0.000 0.537 189 R N 0.489 120.858 120.500 -0.219 0.000 2.582 189 R HA 0.381 4.721 4.340 0.001 0.000 0.271 189 R C 0.039 176.368 176.300 0.048 0.000 1.078 189 R CA -0.807 55.254 56.100 -0.064 0.000 1.127 189 R CB 0.571 30.863 30.300 -0.013 0.000 1.038 189 R HN -0.109 nan 8.270 nan 0.000 0.500 190 R N 0.792 121.343 120.500 0.084 0.000 2.590 190 R HA 0.143 4.484 4.340 0.001 0.000 0.274 190 R C 0.943 177.313 176.300 0.118 0.000 1.061 190 R CA 0.505 56.705 56.100 0.166 0.000 1.081 190 R CB 0.204 30.573 30.300 0.115 0.000 0.984 190 R HN 1.075 nan 8.270 nan 0.000 0.448 191 G N 0.796 109.673 108.800 0.127 0.000 2.136 191 G HA2 -0.289 3.671 3.960 0.001 0.000 0.242 191 G HA3 -0.289 3.671 3.960 0.001 0.000 0.242 191 G C 0.192 175.074 174.900 -0.031 0.000 0.989 191 G CA 0.699 45.674 45.100 -0.207 0.000 0.682 191 G HN 0.882 nan 8.290 nan 0.000 0.522 192 T N -1.799 112.954 114.554 0.330 0.000 2.888 192 T HA 0.881 5.232 4.350 0.001 0.000 0.288 192 T C -0.334 174.665 174.700 0.497 0.000 1.063 192 T CA -0.397 61.914 62.100 0.353 0.000 1.010 192 T CB 2.577 71.561 68.868 0.194 0.000 1.214 192 T HN 1.500 nan 8.240 nan 0.000 0.533 193 F N -1.298 118.779 119.950 0.211 0.000 2.613 193 F HA 0.862 5.390 4.527 0.000 0.000 0.314 193 F C -0.484 175.317 175.800 0.002 0.000 1.075 193 F CA -1.398 56.565 58.000 -0.061 0.000 0.945 193 F CB 1.674 40.620 39.000 -0.090 0.000 1.310 193 F HN 0.948 nan 8.300 nan 0.000 0.467 194 R N 1.355 121.904 120.500 0.082 0.000 2.807 194 R HA 0.886 5.226 4.340 0.001 0.000 0.276 194 R C -2.301 174.087 176.300 0.147 0.000 0.979 194 R CA -0.947 55.207 56.100 0.089 0.000 0.928 194 R CB 2.052 32.425 30.300 0.121 0.000 1.191 194 R HN 0.662 nan 8.270 nan 0.000 0.471 195 V N 2.462 122.445 119.914 0.116 0.000 2.540 195 V HA 0.525 4.645 4.120 0.001 0.000 0.302 195 V C -0.130 175.997 176.094 0.055 0.000 1.035 195 V CA -0.824 61.536 62.300 0.100 0.000 0.873 195 V CB 1.755 33.645 31.823 0.111 0.000 0.992 195 V HN 0.728 nan 8.190 nan 0.000 0.428 196 R N 2.918 123.448 120.500 0.050 0.000 2.513 196 R HA 0.512 4.852 4.340 0.001 0.000 0.283 196 R C 0.856 177.177 176.300 0.035 0.000 1.535 196 R CA 0.390 56.515 56.100 0.042 0.000 1.315 196 R CB 1.376 31.708 30.300 0.054 0.000 1.163 196 R HN 1.118 nan 8.270 nan 0.000 0.573 197 G N 2.783 111.593 108.800 0.017 0.000 2.660 197 G HA2 -0.439 3.522 3.960 0.001 0.000 0.321 197 G HA3 -0.439 3.522 3.960 0.001 0.000 0.321 197 G C 0.326 175.225 174.900 -0.002 0.000 1.246 197 G CA 0.849 45.951 45.100 0.004 0.000 1.000 197 G HN 0.716 nan 8.290 nan 0.000 0.550 198 D N 0.618 121.036 120.400 0.029 0.000 2.352 198 D HA 0.344 4.985 4.640 0.001 0.000 0.236 198 D C 0.583 176.992 176.300 0.181 0.000 1.148 198 D CA 0.295 54.336 54.000 0.068 0.000 0.844 198 D CB 0.073 40.930 40.800 0.096 0.000 0.933 198 D HN 0.513 nan 8.370 nan 0.000 0.507 199 V N 0.517 120.507 119.914 0.127 0.000 2.448 199 V HA 0.384 4.505 4.120 0.001 0.000 0.295 199 V C -0.157 176.006 176.094 0.116 0.000 1.025 199 V CA -0.985 61.401 62.300 0.142 0.000 0.859 199 V CB 2.142 34.022 31.823 0.095 0.000 0.988 199 V HN -0.063 nan 8.190 nan 0.000 0.431 200 V N 4.407 124.404 119.914 0.140 0.000 2.448 200 V HA 0.487 4.608 4.120 0.001 0.000 0.295 200 V C -0.220 175.880 176.094 0.010 0.000 1.025 200 V CA -0.620 61.726 62.300 0.077 0.000 0.859 200 V CB 1.843 33.708 31.823 0.070 0.000 0.988 200 V HN 0.921 nan 8.190 nan 0.000 0.431 201 E N 4.596 124.764 120.200 -0.053 0.000 2.158 201 E HA 0.614 4.965 4.350 0.001 0.000 0.271 201 E C -1.230 175.104 176.600 -0.443 0.000 0.911 201 E CA -0.539 55.741 56.400 -0.200 0.000 0.767 201 E CB 2.522 32.124 29.700 -0.164 0.000 1.120 201 E HN 0.553 nan 8.360 nan 0.000 0.405 202 I N 3.290 123.628 120.570 -0.386 0.000 2.378 202 I HA 0.280 4.450 4.170 0.001 0.000 0.291 202 I C -0.910 175.050 176.117 -0.263 0.000 0.992 202 I CA -0.795 60.317 61.300 -0.314 0.000 1.154 202 I CB 0.763 38.657 38.000 -0.178 0.000 1.315 202 I HN 0.380 nan 8.210 nan 0.000 0.448 203 F N 7.013 127.126 119.950 0.272 0.000 2.313 203 F HA 0.446 4.973 4.527 0.000 0.000 0.369 203 F C -2.226 173.760 175.800 0.309 0.000 1.109 203 F CA -3.052 55.096 58.000 0.247 0.000 1.132 203 F CB 0.049 39.178 39.000 0.216 0.000 1.291 203 F HN 0.178 nan 8.300 nan 0.000 0.496 204 P HA 0.087 nan 4.420 nan 0.000 0.269 204 P C 0.473 177.950 177.300 0.296 0.000 1.215 204 P CA 0.071 63.398 63.100 0.379 0.000 0.780 204 P CB 1.037 32.888 31.700 0.252 0.000 0.898 205 A N 1.967 124.939 122.820 0.252 0.000 1.972 205 A HA -0.092 4.229 4.320 0.001 0.000 0.219 205 A C 1.046 178.696 177.584 0.111 0.000 1.169 205 A CA 1.295 53.399 52.037 0.111 0.000 0.635 205 A CB -1.080 17.946 19.000 0.044 0.000 0.810 205 A HN 0.562 nan 8.150 nan 0.000 0.446 206 S N 0.589 116.365 115.700 0.126 0.000 2.549 206 S HA 0.333 4.804 4.470 0.001 0.000 0.286 206 S C 0.512 175.150 174.600 0.063 0.000 1.314 206 S CA -0.385 57.865 58.200 0.085 0.000 1.062 206 S CB 0.392 63.637 63.200 0.075 0.000 0.865 206 S HN 0.660 nan 8.310 nan 0.000 0.498 207 R N 1.864 122.386 120.500 0.038 0.000 2.738 207 R HA 0.365 4.705 4.340 0.001 0.000 0.268 207 R C -0.205 176.089 176.300 -0.010 0.000 1.062 207 R CA -0.136 55.974 56.100 0.017 0.000 1.158 207 R CB -0.204 30.102 30.300 0.010 0.000 1.046 207 R HN 0.530 nan 8.270 nan 0.000 0.493 208 D N -2.151 118.225 120.400 -0.040 0.000 2.946 208 D HA -0.176 4.464 4.640 0.001 0.000 0.202 208 D C -0.730 175.459 176.300 -0.186 0.000 1.068 208 D CA 1.728 55.670 54.000 -0.096 0.000 1.011 208 D CB -0.896 39.867 40.800 -0.060 0.000 1.105 208 D HN 0.794 nan 8.370 nan 0.000 0.425 209 E N -0.161 119.966 120.200 -0.121 0.000 2.280 209 E HA 0.283 4.633 4.350 0.001 0.000 0.264 209 E C 0.294 176.788 176.600 -0.176 0.000 1.064 209 E CA -0.479 55.847 56.400 -0.123 0.000 0.900 209 E CB 0.934 30.653 29.700 0.032 0.000 1.123 209 E HN 0.250 nan 8.360 nan 0.000 0.418 210 H N -0.155 118.978 119.070 0.106 0.000 2.525 210 H HA 0.104 4.660 4.556 0.001 0.000 0.340 210 H C -0.123 175.299 175.328 0.156 0.000 1.168 210 H CA -0.757 55.363 56.048 0.119 0.000 1.247 210 H CB 1.293 31.109 29.762 0.090 0.000 1.568 210 H HN 0.514 nan 8.280 nan 0.000 0.536 211 C N 3.335 122.840 119.300 0.341 0.000 2.611 211 C HA 0.129 4.590 4.460 0.001 0.000 0.416 211 C C 0.671 175.770 174.990 0.182 0.000 1.366 211 C CA -0.301 58.903 59.018 0.310 0.000 1.761 211 C CB -1.906 26.092 27.740 0.430 0.000 2.619 211 C HN 0.483 nan 8.230 nan 0.000 0.606 212 I N 6.748 127.372 120.570 0.090 0.000 2.321 212 I HA 0.388 4.559 4.170 0.001 0.000 0.291 212 I C 0.414 176.527 176.117 -0.008 0.000 0.998 212 I CA -0.111 61.212 61.300 0.038 0.000 1.227 212 I CB 0.814 38.821 38.000 0.011 0.000 1.368 212 I HN 0.673 nan 8.210 nan 0.000 0.466 213 R N 6.361 126.864 120.500 0.005 0.000 2.229 213 R HA 0.571 4.911 4.340 0.001 0.000 0.332 213 R C -1.550 174.733 176.300 -0.028 0.000 0.989 213 R CA -0.459 55.641 56.100 -0.001 0.000 0.842 213 R CB 1.282 31.597 30.300 0.026 0.000 1.119 213 R HN 0.447 nan 8.270 nan 0.000 0.456 214 V N 4.744 124.639 119.914 -0.032 0.000 2.347 214 V HA 0.273 4.394 4.120 0.001 0.000 0.280 214 V C -0.305 175.754 176.094 -0.058 0.000 1.021 214 V CA -0.648 61.592 62.300 -0.099 0.000 0.847 214 V CB 1.428 33.179 31.823 -0.120 0.000 0.990 214 V HN 0.797 nan 8.190 nan 0.000 0.444 215 E N 4.285 124.407 120.200 -0.131 0.000 2.133 215 E HA 0.513 4.864 4.350 0.001 0.000 0.274 215 E C -1.282 175.238 176.600 -0.133 0.000 0.930 215 E CA -0.349 56.034 56.400 -0.029 0.000 0.770 215 E CB 1.680 31.376 29.700 -0.007 0.000 1.104 215 E HN 0.530 nan 8.360 nan 0.000 0.403 216 F N 2.165 122.130 119.950 0.025 0.000 2.397 216 F HA 0.408 4.935 4.527 0.001 0.000 0.331 216 F C -0.229 175.642 175.800 0.118 0.000 1.090 216 F CA -0.827 57.198 58.000 0.042 0.000 1.065 216 F CB 0.935 39.933 39.000 -0.004 0.000 1.184 216 F HN 0.397 nan 8.300 nan 0.000 0.499 217 F N 2.560 122.589 119.950 0.132 0.000 2.500 217 F HA 0.584 5.111 4.527 0.001 0.000 0.349 217 F C 0.371 176.225 175.800 0.090 0.000 1.127 217 F CA -0.291 57.758 58.000 0.083 0.000 0.998 217 F CB 0.468 39.485 39.000 0.029 0.000 1.237 217 F HN 0.720 nan 8.300 nan 0.000 0.439 218 G N 5.461 114.078 108.800 -0.306 0.000 2.596 218 G HA2 -0.374 3.587 3.960 0.001 0.000 0.295 218 G HA3 -0.374 3.587 3.960 0.001 0.000 0.295 218 G C 0.164 175.081 174.900 0.028 0.000 1.240 218 G CA 0.519 45.502 45.100 -0.195 0.000 0.985 218 G HN 0.992 nan 8.290 nan 0.000 0.555 219 D N 1.360 121.788 120.400 0.046 0.000 2.538 219 D HA 0.271 4.911 4.640 0.001 0.000 0.234 219 D C 0.484 176.880 176.300 0.159 0.000 1.191 219 D CA 0.737 54.800 54.000 0.105 0.000 0.828 219 D CB 0.242 41.066 40.800 0.040 0.000 0.981 219 D HN 0.764 nan 8.370 nan 0.000 0.490 220 E N 0.368 120.687 120.200 0.198 0.000 2.272 220 E HA 0.361 4.712 4.350 0.001 0.000 0.269 220 E C -0.772 175.826 176.600 -0.003 0.000 0.877 220 E CA -0.869 55.596 56.400 0.108 0.000 0.755 220 E CB 1.883 31.653 29.700 0.117 0.000 1.192 220 E HN 0.043 nan 8.360 nan 0.000 0.422 221 I N 4.452 124.903 120.570 -0.198 0.000 2.396 221 I HA 0.034 4.204 4.170 0.001 0.000 0.289 221 I C 1.261 177.250 176.117 -0.213 0.000 1.056 221 I CA 0.391 61.440 61.300 -0.418 0.000 1.365 221 I CB 0.884 38.604 38.000 -0.465 0.000 1.407 221 I HN 0.687 nan 8.210 nan 0.000 0.509 222 E N 6.516 126.612 120.200 -0.175 0.000 2.389 222 E HA 0.175 4.525 4.350 0.001 0.000 0.199 222 E C 0.663 177.194 176.600 -0.116 0.000 0.978 222 E CA -0.302 56.036 56.400 -0.103 0.000 0.912 222 E CB 0.837 30.510 29.700 -0.045 0.000 0.907 222 E HN 0.542 nan 8.360 nan 0.000 0.494 223 R N 0.672 121.091 120.500 -0.136 0.000 2.579 223 R HA 0.445 4.786 4.340 0.001 0.000 0.260 223 R C -2.030 174.197 176.300 -0.121 0.000 1.103 223 R CA -0.537 55.497 56.100 -0.109 0.000 0.942 223 R CB 1.497 31.755 30.300 -0.070 0.000 1.251 223 R HN 0.095 nan 8.270 nan 0.000 0.450 224 I N 3.765 124.274 120.570 -0.101 0.000 2.499 224 I HA 0.521 4.692 4.170 0.001 0.000 0.288 224 I C -0.433 175.655 176.117 -0.049 0.000 1.048 224 I CA -0.782 60.466 61.300 -0.087 0.000 1.062 224 I CB 2.203 40.145 38.000 -0.097 0.000 1.238 224 I HN 0.451 nan 8.210 nan 0.000 0.426 225 R N 4.331 124.814 120.500 -0.029 0.000 2.744 225 R HA 0.478 4.818 4.340 0.001 0.000 0.279 225 R C -1.091 175.214 176.300 0.009 0.000 0.977 225 R CA -0.968 55.125 56.100 -0.012 0.000 0.906 225 R CB 2.546 32.841 30.300 -0.008 0.000 1.197 225 R HN 0.529 nan 8.270 nan 0.000 0.463 226 E N 2.016 122.220 120.200 0.007 0.000 2.229 226 E HA 0.267 4.618 4.350 0.001 0.000 0.283 226 E C -0.414 176.182 176.600 -0.008 0.000 1.030 226 E CA -0.513 55.900 56.400 0.022 0.000 0.836 226 E CB 1.557 31.256 29.700 -0.001 0.000 1.068 226 E HN 0.306 nan 8.360 nan 0.000 0.401 227 V N -0.215 119.730 119.914 0.052 0.000 3.102 227 V HA 0.418 4.538 4.120 0.001 0.000 0.312 227 V C -0.517 175.642 176.094 0.108 0.000 1.135 227 V CA -1.168 61.166 62.300 0.056 0.000 1.022 227 V CB 2.180 34.054 31.823 0.086 0.000 1.056 227 V HN 0.517 nan 8.190 nan 0.000 0.436 228 D N 1.850 122.300 120.400 0.083 0.000 2.365 228 D HA 0.510 5.150 4.640 0.001 0.000 0.237 228 D C 0.996 177.379 176.300 0.138 0.000 1.190 228 D CA 0.438 54.502 54.000 0.107 0.000 0.867 228 D CB 1.696 42.528 40.800 0.052 0.000 1.050 228 D HN 0.894 nan 8.370 nan 0.000 0.491 229 A N 4.643 127.591 122.820 0.214 0.000 1.969 229 A HA -0.106 4.215 4.320 0.001 0.000 0.218 229 A C 2.275 179.983 177.584 0.206 0.000 1.169 229 A CA 0.755 53.000 52.037 0.347 0.000 0.635 229 A CB -0.298 19.086 19.000 0.640 0.000 0.810 229 A HN 0.724 nan 8.150 nan 0.000 0.445 230 L N -0.467 120.695 121.223 -0.101 0.000 2.141 230 L HA -0.108 4.233 4.340 0.001 0.000 0.209 230 L C 2.616 179.435 176.870 -0.086 0.000 1.094 230 L CA 1.818 56.463 54.840 -0.325 0.000 0.763 230 L CB -0.425 41.395 42.059 -0.399 0.000 0.908 230 L HN 0.671 nan 8.230 nan 0.000 0.437 231 T N -5.600 108.948 114.554 -0.010 0.000 2.985 231 T HA 0.277 4.627 4.350 0.001 0.000 0.254 231 T C 1.421 176.150 174.700 0.049 0.000 1.021 231 T CA 0.477 62.586 62.100 0.014 0.000 0.957 231 T CB 1.002 69.871 68.868 0.001 0.000 1.047 231 T HN 0.370 nan 8.240 nan 0.000 0.511 232 G N 1.562 110.410 108.800 0.080 0.000 2.184 232 G HA2 -0.262 3.699 3.960 0.001 0.000 0.264 232 G HA3 -0.262 3.699 3.960 0.001 0.000 0.264 232 G C -0.179 174.756 174.900 0.057 0.000 0.975 232 G CA 0.180 45.332 45.100 0.085 0.000 0.642 232 G HN 0.672 nan 8.290 nan 0.000 0.536 233 E N 0.204 120.428 120.200 0.040 0.000 2.376 233 E HA 0.355 4.706 4.350 0.001 0.000 0.266 233 E C 0.546 177.152 176.600 0.011 0.000 1.009 233 E CA -0.243 56.169 56.400 0.019 0.000 0.902 233 E CB 1.256 30.961 29.700 0.007 0.000 0.972 233 E HN 0.156 nan 8.360 nan 0.000 0.439 234 V N 5.810 125.725 119.914 0.002 0.000 2.455 234 V HA -0.006 4.114 4.120 0.001 0.000 0.273 234 V C 1.036 177.106 176.094 -0.041 0.000 1.045 234 V CA 0.225 62.517 62.300 -0.013 0.000 0.976 234 V CB 0.618 32.437 31.823 -0.008 0.000 0.993 234 V HN 0.668 nan 8.190 nan 0.000 0.475 235 L N 3.957 125.134 121.223 -0.078 0.000 2.575 235 L HA 0.544 4.884 4.340 0.001 0.000 0.228 235 L C 1.014 177.820 176.870 -0.106 0.000 1.075 235 L CA 0.563 55.325 54.840 -0.130 0.000 0.867 235 L CB 0.271 42.157 42.059 -0.289 0.000 1.097 235 L HN 0.791 nan 8.230 nan 0.000 0.485 236 G N -0.424 108.332 108.800 -0.074 0.000 2.576 236 G HA2 0.501 4.462 3.960 0.001 0.000 0.290 236 G HA3 0.501 4.462 3.960 0.001 0.000 0.290 236 G C -1.771 173.114 174.900 -0.025 0.000 1.442 236 G CA -0.448 44.627 45.100 -0.042 0.000 0.792 236 G HN -0.180 nan 8.290 nan 0.000 0.491 237 E N 0.557 120.747 120.200 -0.017 0.000 2.238 237 E HA 0.598 4.948 4.350 0.001 0.000 0.267 237 E C -0.644 175.948 176.600 -0.013 0.000 0.887 237 E CA -0.856 55.532 56.400 -0.019 0.000 0.769 237 E CB 2.724 32.411 29.700 -0.022 0.000 1.187 237 E HN 0.358 nan 8.360 nan 0.000 0.416 238 R N 1.352 121.840 120.500 -0.021 0.000 2.686 238 R HA 0.215 4.556 4.340 0.001 0.000 0.283 238 R C 0.585 176.856 176.300 -0.047 0.000 0.978 238 R CA -0.706 55.386 56.100 -0.013 0.000 0.897 238 R CB 1.931 32.233 30.300 0.002 0.000 1.192 238 R HN 0.581 nan 8.270 nan 0.000 0.457 239 E N 0.880 121.055 120.200 -0.042 0.000 2.060 239 E HA 0.012 4.363 4.350 0.001 0.000 0.189 239 E C -0.336 176.105 176.600 -0.265 0.000 0.974 239 E CA 1.319 57.631 56.400 -0.146 0.000 0.808 239 E CB 0.448 30.088 29.700 -0.100 0.000 0.768 239 E HN 0.434 nan 8.360 nan 0.000 0.453 240 H N -0.558 118.496 119.070 -0.026 0.000 2.667 240 H HA 0.454 5.011 4.556 0.001 0.000 0.353 240 H C -0.852 174.467 175.328 -0.016 0.000 1.072 240 H CA -0.490 55.542 56.048 -0.027 0.000 1.214 240 H CB 1.620 31.373 29.762 -0.016 0.000 1.600 240 H HN 0.054 nan 8.280 nan 0.000 0.527 241 V N -0.335 119.632 119.914 0.089 0.000 3.130 241 V HA 0.993 5.114 4.120 0.001 0.000 0.310 241 V C -0.895 175.217 176.094 0.029 0.000 1.158 241 V CA -1.017 61.320 62.300 0.061 0.000 1.029 241 V CB 1.919 33.760 31.823 0.030 0.000 1.057 241 V HN 0.912 nan 8.190 nan 0.000 0.436 242 A N 2.815 125.658 122.820 0.039 0.000 2.427 242 A HA 0.861 5.181 4.320 0.001 0.000 0.298 242 A C -1.134 176.437 177.584 -0.021 0.000 1.036 242 A CA -0.550 51.458 52.037 -0.049 0.000 0.701 242 A CB 1.434 20.396 19.000 -0.064 0.000 1.250 242 A HN 0.876 nan 8.150 nan 0.000 0.412 243 I N 2.638 123.118 120.570 -0.150 0.000 2.330 243 I HA 0.386 4.557 4.170 0.001 0.000 0.289 243 I C -0.628 175.401 176.117 -0.146 0.000 1.001 243 I CA -0.266 60.986 61.300 -0.079 0.000 1.193 243 I CB 0.222 38.091 38.000 -0.219 0.000 1.345 243 I HN 0.539 nan 8.210 nan 0.000 0.461 244 F N 6.406 126.384 119.950 0.047 0.000 2.380 244 F HA 0.461 4.989 4.527 0.001 0.000 0.321 244 F C -1.714 174.175 175.800 0.148 0.000 1.103 244 F CA -1.951 56.078 58.000 0.049 0.000 1.067 244 F CB 0.372 39.374 39.000 0.002 0.000 1.265 244 F HN 0.262 nan 8.300 nan 0.000 0.517 245 P HA 0.009 nan 4.420 nan 0.000 0.267 245 P C -0.220 177.186 177.300 0.177 0.000 1.200 245 P CA 0.267 63.508 63.100 0.235 0.000 0.772 245 P CB 0.689 32.449 31.700 0.099 0.000 0.855 246 A N 1.608 124.463 122.820 0.058 0.000 2.125 246 A HA -0.003 4.318 4.320 0.001 0.000 0.219 246 A C 1.136 178.688 177.584 -0.054 0.000 1.156 246 A CA 1.482 53.375 52.037 -0.239 0.000 0.671 246 A CB -0.389 18.241 19.000 -0.617 0.000 0.794 246 A HN 0.523 nan 8.150 nan 0.000 0.459 247 S N -2.729 112.984 115.700 0.021 0.000 2.569 247 S HA 0.467 4.938 4.470 0.001 0.000 0.280 247 S C 0.352 174.970 174.600 0.029 0.000 1.111 247 S CA -0.629 57.636 58.200 0.108 0.000 0.887 247 S CB 0.637 63.951 63.200 0.190 0.000 1.095 247 S HN 0.397 nan 8.310 nan 0.000 0.476 248 H N 1.760 120.797 119.070 -0.055 0.000 2.555 248 H HA 0.121 4.677 4.556 0.001 0.000 0.269 248 H C -0.557 174.529 175.328 -0.402 0.000 0.988 248 H CA 0.710 56.609 56.048 -0.249 0.000 1.178 248 H CB 0.084 29.614 29.762 -0.385 0.000 1.373 248 H HN 0.396 nan 8.280 nan 0.000 0.588 249 F N 2.057 122.080 119.950 0.122 0.000 2.313 249 F HA 0.210 4.737 4.527 0.001 0.000 0.369 249 F C 0.658 176.490 175.800 0.054 0.000 1.109 249 F CA -0.781 57.265 58.000 0.076 0.000 1.132 249 F CB 0.567 39.603 39.000 0.060 0.000 1.291 249 F HN -0.204 nan 8.300 nan 0.000 0.496 250 V N 0.000 120.008 119.914 0.157 0.000 2.409 250 V HA 0.000 4.121 4.120 0.001 0.000 0.244 250 V CA 0.000 62.365 62.300 0.108 0.000 1.235 250 V CB 0.000 31.862 31.823 0.064 0.000 1.184 250 V HN 0.000 nan 8.190 nan 0.000 0.556