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 2jki_1_T DATA FIRST_RESID 151 DATA SEQUENCE KYRHEYYQKP EEVVVTVFAK GIPKQNVNID FGEQILSVVI EVPGEDAYYL DATA SEQUENCE QPRLFGKIIP DKCKYEVLST KIEICLAKAD IITWASLEHG 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 151 K HA 0.000 nan 4.320 nan 0.000 0.191 151 K C 0.000 176.747 176.600 0.245 0.000 0.988 151 K CA 0.000 56.485 56.287 0.330 0.000 0.838 151 K CB 0.000 32.762 32.500 0.437 0.000 1.064 152 Y N 0.662 121.051 120.300 0.148 0.000 2.393 152 Y HA 0.316 4.866 4.550 -0.000 0.000 0.320 152 Y C -0.752 175.214 175.900 0.110 0.000 1.241 152 Y CA -0.715 57.360 58.100 -0.042 0.000 1.122 152 Y CB 2.120 40.252 38.460 -0.547 0.000 1.322 152 Y HN 0.326 nan 8.280 nan 0.000 0.441 153 R N 2.292 122.963 120.500 0.285 0.000 2.490 153 R HA 0.434 4.774 4.340 -0.000 0.000 0.278 153 R C -1.024 175.552 176.300 0.461 0.000 1.069 153 R CA -0.368 55.919 56.100 0.311 0.000 1.080 153 R CB 0.556 30.975 30.300 0.197 0.000 1.030 153 R HN 0.827 nan 8.270 nan 0.000 0.491 154 H N -0.210 119.066 119.070 0.343 0.000 2.821 154 H HA 0.536 5.091 4.556 -0.000 0.000 0.373 154 H C -1.208 174.310 175.328 0.318 0.000 1.165 154 H CA -0.947 55.282 56.048 0.302 0.000 1.154 154 H CB 1.710 31.622 29.762 0.250 0.000 1.765 154 H HN 0.520 nan 8.280 nan 0.000 0.549 155 E N 0.729 121.160 120.200 0.385 0.000 2.445 155 E HA 0.345 4.695 4.350 -0.000 0.000 0.273 155 E C -1.625 175.195 176.600 0.367 0.000 0.961 155 E CA -1.325 55.267 56.400 0.321 0.000 0.807 155 E CB 2.886 32.793 29.700 0.345 0.000 1.362 155 E HN 0.709 nan 8.360 nan 0.000 0.453 156 Y N -1.136 119.277 120.300 0.188 0.000 2.581 156 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 156 Y C -1.701 174.287 175.900 0.148 0.000 1.108 156 Y CA -1.165 56.994 58.100 0.099 0.000 1.033 156 Y CB 0.730 39.241 38.460 0.086 0.000 1.318 156 Y HN 0.591 nan 8.280 nan 0.000 0.459 157 Y N 0.722 121.089 120.300 0.112 0.000 2.634 157 Y HA 0.819 5.369 4.550 -0.000 0.000 0.340 157 Y C -1.395 174.583 175.900 0.131 0.000 1.058 157 Y CA -1.291 56.825 58.100 0.027 0.000 1.081 157 Y CB 1.953 40.411 38.460 -0.004 0.000 1.295 157 Y HN 0.823 nan 8.280 nan 0.000 0.487 158 Q N 1.050 121.029 119.800 0.298 0.000 2.345 158 Q HA 0.590 4.930 4.340 -0.000 0.000 0.275 158 Q C -1.848 174.237 176.000 0.142 0.000 1.063 158 Q CA -1.186 54.686 55.803 0.115 0.000 0.819 158 Q CB 3.143 31.891 28.738 0.016 0.000 1.356 158 Q HN 0.764 nan 8.270 nan 0.000 0.418 159 K N 1.251 121.691 120.400 0.066 0.000 2.177 159 K HA 0.380 4.700 4.320 -0.000 0.000 0.238 159 K C -1.752 174.843 176.600 -0.009 0.000 1.015 159 K CA -2.204 54.112 56.287 0.049 0.000 0.922 159 K CB 0.895 33.426 32.500 0.052 0.000 1.127 159 K HN 0.430 nan 8.250 nan 0.000 0.469 160 P HA -0.152 nan 4.420 nan 0.000 0.220 160 P C 0.055 177.335 177.300 -0.034 0.000 1.148 160 P CA 1.524 64.619 63.100 -0.008 0.000 0.803 160 P CB 0.359 32.062 31.700 0.005 0.000 0.782 161 E N -0.225 119.948 120.200 -0.044 0.000 2.372 161 E HA 0.051 4.401 4.350 -0.000 0.000 0.201 161 E C 0.785 177.323 176.600 -0.103 0.000 0.938 161 E CA 0.265 56.631 56.400 -0.056 0.000 0.944 161 E CB 0.497 30.176 29.700 -0.036 0.000 0.937 161 E HN 0.550 nan 8.360 nan 0.000 0.495 162 E N 0.397 120.521 120.200 -0.128 0.000 2.320 162 E HA 0.608 4.958 4.350 -0.000 0.000 0.264 162 E C -0.824 175.600 176.600 -0.292 0.000 0.923 162 E CA -0.891 55.394 56.400 -0.191 0.000 0.796 162 E CB 2.459 32.077 29.700 -0.137 0.000 1.262 162 E HN -0.243 nan 8.360 nan 0.000 0.428 163 V N 1.231 120.909 119.914 -0.393 0.000 2.604 163 V HA 0.336 4.455 4.120 -0.000 0.000 0.305 163 V C -0.860 175.021 176.094 -0.355 0.000 1.043 163 V CA -0.817 61.211 62.300 -0.452 0.000 0.888 163 V CB 1.966 33.325 31.823 -0.774 0.000 0.995 163 V HN 0.579 nan 8.190 nan 0.000 0.429 164 V N 5.396 125.047 119.914 -0.438 0.000 2.325 164 V HA 0.354 4.474 4.120 -0.000 0.000 0.280 164 V C -0.168 175.753 176.094 -0.288 0.000 1.016 164 V CA -0.586 61.420 62.300 -0.490 0.000 0.818 164 V CB 1.558 32.786 31.823 -0.993 0.000 1.019 164 V HN 0.581 nan 8.190 nan 0.000 0.434 165 V N 4.177 124.031 119.914 -0.100 0.000 2.461 165 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 165 V C 0.641 176.722 176.094 -0.022 0.000 1.047 165 V CA 0.150 62.463 62.300 0.021 0.000 0.955 165 V CB 1.667 33.517 31.823 0.044 0.000 0.988 165 V HN 0.878 nan 8.190 nan 0.000 0.471 166 T N 5.002 119.539 114.554 -0.029 0.000 2.794 166 T HA 0.510 4.859 4.350 -0.000 0.000 0.280 166 T C -0.305 174.244 174.700 -0.252 0.000 0.987 166 T CA -0.308 61.661 62.100 -0.217 0.000 0.993 166 T CB 1.504 70.123 68.868 -0.416 0.000 0.939 166 T HN 0.342 nan 8.240 nan 0.000 0.449 167 V N 4.454 124.211 119.914 -0.263 0.000 2.357 167 V HA 0.385 4.505 4.120 -0.000 0.000 0.284 167 V C -0.589 175.354 176.094 -0.252 0.000 1.018 167 V CA -0.842 61.353 62.300 -0.175 0.000 0.841 167 V CB 0.628 32.358 31.823 -0.154 0.000 0.991 167 V HN 0.828 nan 8.190 nan 0.000 0.437 168 F N 3.984 123.983 119.950 0.082 0.000 2.464 168 F HA 0.593 5.120 4.527 -0.000 0.000 0.353 168 F C 0.738 176.626 175.800 0.147 0.000 1.191 168 F CA -0.090 57.961 58.000 0.086 0.000 1.147 168 F CB 0.684 39.725 39.000 0.068 0.000 1.294 168 F HN 0.537 nan 8.300 nan 0.000 0.583 169 A N 4.450 127.418 122.820 0.247 0.000 2.457 169 A HA 0.452 4.772 4.320 -0.000 0.000 0.283 169 A C -0.507 177.196 177.584 0.198 0.000 1.166 169 A CA -1.047 51.193 52.037 0.338 0.000 0.740 169 A CB 0.609 19.678 19.000 0.115 0.000 1.181 169 A HN 0.389 nan 8.150 nan 0.000 0.446 170 K N 1.236 121.736 120.400 0.167 0.000 2.383 170 K HA 0.368 4.688 4.320 -0.000 0.000 0.286 170 K C 1.045 177.697 176.600 0.088 0.000 1.051 170 K CA 0.766 57.114 56.287 0.102 0.000 0.974 170 K CB 0.872 33.411 32.500 0.065 0.000 0.968 170 K HN 1.696 nan 8.250 nan 0.000 0.475 171 G N 3.041 111.881 108.800 0.067 0.000 2.221 171 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.265 171 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.265 171 G C 0.195 175.125 174.900 0.050 0.000 1.041 171 G CA -0.427 44.704 45.100 0.050 0.000 0.807 171 G HN 0.488 nan 8.290 nan 0.000 0.502 172 I N 0.981 121.581 120.570 0.051 0.000 2.598 172 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 172 I C -1.510 174.620 176.117 0.023 0.000 1.140 172 I CA -2.933 58.385 61.300 0.030 0.000 1.420 172 I CB 0.189 38.184 38.000 -0.007 0.000 1.387 172 I HN -0.070 nan 8.210 nan 0.000 0.553 173 P HA 0.108 nan 4.420 nan 0.000 0.267 173 P C 0.817 178.129 177.300 0.021 0.000 1.209 173 P CA -0.284 62.827 63.100 0.018 0.000 0.763 173 P CB 0.585 32.294 31.700 0.015 0.000 0.816 174 K N 2.736 123.153 120.400 0.027 0.000 2.189 174 K HA -0.280 4.040 4.320 -0.000 0.000 0.207 174 K C 1.598 178.226 176.600 0.046 0.000 1.046 174 K CA 1.594 57.907 56.287 0.042 0.000 0.928 174 K CB 0.080 32.596 32.500 0.027 0.000 0.720 174 K HN 0.476 nan 8.250 nan 0.000 0.458 175 Q N -0.278 119.538 119.800 0.026 0.000 2.230 175 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 175 Q C 1.262 177.267 176.000 0.009 0.000 0.963 175 Q CA 0.969 56.784 55.803 0.020 0.000 0.866 175 Q CB -0.211 28.535 28.738 0.012 0.000 0.931 175 Q HN 0.381 nan 8.270 nan 0.000 0.452 176 N N 0.415 119.115 118.700 -0.001 0.000 2.424 176 N HA 0.025 4.764 4.740 -0.000 0.000 0.178 176 N C 0.038 175.518 175.510 -0.050 0.000 1.060 176 N CA 0.146 53.181 53.050 -0.024 0.000 0.901 176 N CB 0.472 38.943 38.487 -0.027 0.000 0.979 176 N HN -0.017 nan 8.380 nan 0.000 0.451 177 V N 2.073 121.966 119.914 -0.036 0.000 2.427 177 V HA 0.100 4.220 4.120 -0.000 0.000 0.268 177 V C 0.303 176.348 176.094 -0.082 0.000 1.046 177 V CA -0.546 61.706 62.300 -0.079 0.000 0.970 177 V CB 0.521 32.315 31.823 -0.048 0.000 1.001 177 V HN 0.204 nan 8.190 nan 0.000 0.476 178 N N 5.827 124.444 118.700 -0.139 0.000 2.511 178 N HA 0.514 5.254 4.740 -0.000 0.000 0.249 178 N C -1.190 174.168 175.510 -0.255 0.000 0.971 178 N CA -0.514 52.451 53.050 -0.142 0.000 0.938 178 N CB 0.905 39.336 38.487 -0.094 0.000 1.131 178 N HN 0.578 nan 8.380 nan 0.000 0.505 179 I N 2.665 123.015 120.570 -0.367 0.000 2.406 179 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 179 I C -0.650 175.159 176.117 -0.513 0.000 0.999 179 I CA -0.718 60.248 61.300 -0.557 0.000 1.124 179 I CB 1.684 39.097 38.000 -0.978 0.000 1.289 179 I HN 0.341 nan 8.210 nan 0.000 0.441 180 D N 5.637 125.716 120.400 -0.536 0.000 2.419 180 D HA 0.543 5.183 4.640 -0.000 0.000 0.234 180 D C -1.113 174.805 176.300 -0.636 0.000 1.014 180 D CA -0.285 53.458 54.000 -0.428 0.000 0.919 180 D CB 2.752 43.448 40.800 -0.174 0.000 1.366 180 D HN 0.079 nan 8.370 nan 0.000 0.490 181 F N -0.142 119.809 119.950 0.000 0.000 2.561 181 F HA 0.617 5.144 4.527 -0.000 0.000 0.321 181 F C 0.898 176.703 175.800 0.007 0.000 1.065 181 F CA -0.577 57.427 58.000 0.006 0.000 0.934 181 F CB 2.364 41.376 39.000 0.019 0.000 1.215 181 F HN 0.306 nan 8.300 nan 0.000 0.471 182 G N 0.067 108.991 108.800 0.207 0.000 2.730 182 G HA2 0.306 4.266 3.960 -0.000 0.000 0.289 182 G HA3 0.306 4.266 3.960 -0.000 0.000 0.289 182 G C 0.026 174.985 174.900 0.099 0.000 1.341 182 G CA -0.537 44.631 45.100 0.113 0.000 0.932 182 G HN 0.670 nan 8.290 nan 0.000 0.481 183 E N -1.057 119.176 120.200 0.054 0.000 2.160 183 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 183 E C 1.336 177.953 176.600 0.028 0.000 0.991 183 E CA 1.393 57.814 56.400 0.034 0.000 0.810 183 E CB 0.133 29.839 29.700 0.010 0.000 0.742 183 E HN 0.478 nan 8.360 nan 0.000 0.466 184 Q N 0.150 119.961 119.800 0.018 0.000 2.023 184 Q HA 0.241 4.581 4.340 -0.000 0.000 0.221 184 Q C -0.587 175.419 176.000 0.010 0.000 0.806 184 Q CA -0.218 55.580 55.803 -0.008 0.000 1.052 184 Q CB 0.681 29.372 28.738 -0.079 0.000 1.229 184 Q HN 0.267 nan 8.270 nan 0.000 0.440 185 I N -2.317 118.281 120.570 0.047 0.000 2.892 185 I HA 0.727 4.897 4.170 -0.000 0.000 0.306 185 I C -1.470 174.696 176.117 0.081 0.000 1.078 185 I CA -1.530 59.795 61.300 0.042 0.000 1.032 185 I CB 1.931 39.938 38.000 0.011 0.000 1.229 185 I HN -0.027 nan 8.210 nan 0.000 0.435 186 L N 2.953 124.200 121.223 0.040 0.000 2.401 186 L HA 0.732 5.072 4.340 -0.000 0.000 0.266 186 L C -0.915 175.897 176.870 -0.097 0.000 0.991 186 L CA -0.015 54.821 54.840 -0.006 0.000 0.818 186 L CB 2.161 44.248 42.059 0.048 0.000 1.321 186 L HN 0.804 nan 8.230 nan 0.000 0.413 187 S N 3.868 119.447 115.700 -0.202 0.000 2.779 187 S HA 0.771 5.241 4.470 -0.000 0.000 0.293 187 S C -1.501 172.949 174.600 -0.250 0.000 1.150 187 S CA -0.475 57.617 58.200 -0.180 0.000 1.057 187 S CB 1.080 64.195 63.200 -0.142 0.000 1.021 187 S HN 0.531 nan 8.310 nan 0.000 0.485 188 V N 5.382 125.182 119.914 -0.191 0.000 2.409 188 V HA 0.572 4.692 4.120 -0.000 0.000 0.291 188 V C -0.571 175.439 176.094 -0.139 0.000 1.020 188 V CA -0.621 61.561 62.300 -0.197 0.000 0.848 188 V CB 1.616 33.364 31.823 -0.125 0.000 0.990 188 V HN 0.747 nan 8.190 nan 0.000 0.430 189 V N 6.589 126.402 119.914 -0.168 0.000 2.380 189 V HA 0.385 4.505 4.120 -0.000 0.000 0.268 189 V C 0.002 175.982 176.094 -0.190 0.000 1.008 189 V CA -0.379 61.800 62.300 -0.200 0.000 0.823 189 V CB 1.318 33.034 31.823 -0.178 0.000 1.053 189 V HN 0.819 nan 8.190 nan 0.000 0.446 190 I N 0.533 121.008 120.570 -0.159 0.000 2.474 190 I HA 0.584 4.754 4.170 -0.000 0.000 0.287 190 I C 0.044 176.055 176.117 -0.176 0.000 1.048 190 I CA -0.036 61.149 61.300 -0.190 0.000 1.383 190 I CB 1.365 39.175 38.000 -0.317 0.000 1.412 190 I HN 0.671 nan 8.210 nan 0.000 0.531 191 E N 5.759 125.885 120.200 -0.124 0.000 2.167 191 E HA 0.393 4.742 4.350 -0.000 0.000 0.284 191 E C -1.282 175.296 176.600 -0.038 0.000 1.016 191 E CA -0.681 55.667 56.400 -0.087 0.000 0.817 191 E CB 1.504 31.169 29.700 -0.059 0.000 1.080 191 E HN 0.638 nan 8.360 nan 0.000 0.397 192 V N 7.349 127.258 119.914 -0.009 0.000 2.439 192 V HA 0.165 4.285 4.120 -0.000 0.000 0.282 192 V C -1.608 174.507 176.094 0.036 0.000 1.039 192 V CA -1.357 60.974 62.300 0.052 0.000 0.913 192 V CB 1.255 33.146 31.823 0.113 0.000 0.983 192 V HN 0.801 nan 8.190 nan 0.000 0.460 193 P HA -0.052 nan 4.420 nan 0.000 0.214 193 P C 1.625 178.942 177.300 0.029 0.000 1.162 193 P CA 1.427 64.543 63.100 0.027 0.000 0.879 193 P CB 0.150 31.867 31.700 0.028 0.000 0.786 194 G N 0.229 109.049 108.800 0.034 0.000 2.552 194 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 194 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 194 G C 0.906 175.827 174.900 0.035 0.000 1.240 194 G CA 0.921 46.040 45.100 0.032 0.000 0.796 194 G HN 0.367 nan 8.290 nan 0.000 0.568 195 E N 0.675 120.902 120.200 0.046 0.000 2.808 195 E HA 0.225 4.575 4.350 -0.000 0.000 0.213 195 E C -0.935 175.697 176.600 0.054 0.000 0.784 195 E CA -0.752 55.678 56.400 0.051 0.000 1.154 195 E CB -0.300 29.435 29.700 0.059 0.000 1.693 195 E HN 0.087 nan 8.360 nan 0.000 0.422 196 D N 0.591 121.033 120.400 0.071 0.000 2.400 196 D HA 0.327 4.966 4.640 -0.000 0.000 0.238 196 D C 0.010 176.328 176.300 0.031 0.000 1.157 196 D CA 0.190 54.240 54.000 0.083 0.000 0.889 196 D CB 0.512 41.401 40.800 0.148 0.000 1.199 196 D HN 0.584 nan 8.370 nan 0.000 0.436 197 A N 1.283 124.052 122.820 -0.085 0.000 2.429 197 A HA 0.107 4.427 4.320 -0.000 0.000 0.242 197 A C -0.428 176.930 177.584 -0.376 0.000 1.088 197 A CA -0.121 51.735 52.037 -0.301 0.000 0.784 197 A CB -0.092 18.577 19.000 -0.551 0.000 1.038 197 A HN 0.578 nan 8.150 nan 0.000 0.501 198 Y N 0.550 120.599 120.300 -0.419 0.000 2.316 198 Y HA 0.518 5.068 4.550 -0.000 0.000 0.331 198 Y C -1.230 174.384 175.900 -0.477 0.000 1.083 198 Y CA -0.100 57.822 58.100 -0.297 0.000 1.206 198 Y CB 0.463 38.759 38.460 -0.274 0.000 1.195 198 Y HN 0.501 nan 8.280 nan 0.000 0.497 199 Y N 6.619 126.521 120.300 -0.663 0.000 2.364 199 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 199 Y C -1.092 174.318 175.900 -0.817 0.000 0.975 199 Y CA -1.162 56.614 58.100 -0.540 0.000 1.089 199 Y CB 1.662 39.948 38.460 -0.291 0.000 1.192 199 Y HN 0.593 nan 8.280 nan 0.000 0.454 200 L N 4.239 125.224 121.223 -0.396 0.000 2.401 200 L HA 0.491 4.831 4.340 -0.000 0.000 0.263 200 L C -1.099 175.677 176.870 -0.157 0.000 1.004 200 L CA -0.418 54.252 54.840 -0.284 0.000 0.881 200 L CB 1.135 43.096 42.059 -0.163 0.000 1.219 200 L HN 0.726 nan 8.230 nan 0.000 0.441 201 Q N 5.926 125.655 119.800 -0.118 0.000 2.928 201 Q HA 0.378 4.717 4.340 -0.000 0.000 0.353 201 Q C -2.347 173.615 176.000 -0.063 0.000 0.870 201 Q CA -1.473 54.280 55.803 -0.082 0.000 0.963 201 Q CB 1.052 29.752 28.738 -0.064 0.000 1.419 201 Q HN 0.518 nan 8.270 nan 0.000 0.396 202 P HA 0.123 nan 4.420 nan 0.000 0.274 202 P C -0.644 176.653 177.300 -0.005 0.000 1.237 202 P CA -0.356 62.731 63.100 -0.022 0.000 0.793 202 P CB 1.016 32.711 31.700 -0.009 0.000 0.977 203 R N 1.553 122.057 120.500 0.007 0.000 2.216 203 R HA 0.367 4.707 4.340 -0.000 0.000 0.332 203 R C 0.240 176.548 176.300 0.013 0.000 1.056 203 R CA -0.670 55.435 56.100 0.009 0.000 0.901 203 R CB 0.104 30.418 30.300 0.024 0.000 1.039 203 R HN 0.450 nan 8.270 nan 0.000 0.456 204 L N 3.313 124.534 121.223 -0.003 0.000 2.483 204 L HA -0.014 4.326 4.340 -0.000 0.000 0.276 204 L C 1.784 178.550 176.870 -0.173 0.000 1.213 204 L CA 0.198 55.026 54.840 -0.020 0.000 0.843 204 L CB 0.216 42.313 42.059 0.063 0.000 1.107 204 L HN 0.669 nan 8.230 nan 0.000 0.487 205 F N 1.256 120.899 119.950 -0.513 0.000 2.008 205 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 205 F C 1.568 176.761 175.800 -1.013 0.000 1.156 205 F CA 1.104 58.686 58.000 -0.697 0.000 1.191 205 F CB 0.055 38.575 39.000 -0.800 0.000 0.955 205 F HN 0.581 nan 8.300 nan 0.000 0.497 206 G N 0.008 107.732 108.800 -1.793 0.000 2.537 206 G HA2 0.335 4.295 3.960 -0.000 0.000 0.297 206 G HA3 0.335 4.295 3.960 -0.000 0.000 0.297 206 G C -1.238 173.378 174.900 -0.474 0.000 1.310 206 G CA -0.729 43.663 45.100 -1.180 0.000 1.027 206 G HN 0.157 nan 8.290 nan 0.000 0.505 207 K N -0.685 119.618 120.400 -0.163 0.000 2.090 207 K HA 0.586 4.905 4.320 -0.000 0.000 0.249 207 K C -0.100 176.582 176.600 0.135 0.000 0.995 207 K CA -0.332 55.945 56.287 -0.017 0.000 0.914 207 K CB 1.830 34.305 32.500 -0.042 0.000 1.057 207 K HN 0.567 nan 8.250 nan 0.000 0.462 208 I N -2.554 118.081 120.570 0.109 0.000 3.264 208 I HA 0.467 4.637 4.170 -0.000 0.000 0.315 208 I C -0.861 175.273 176.117 0.029 0.000 1.154 208 I CA -1.283 60.077 61.300 0.101 0.000 0.962 208 I CB 1.748 39.825 38.000 0.127 0.000 1.265 208 I HN 0.309 nan 8.210 nan 0.000 0.463 209 I N 2.303 122.862 120.570 -0.018 0.000 2.388 209 I HA 0.299 4.469 4.170 -0.000 0.000 0.281 209 I C -2.024 174.039 176.117 -0.089 0.000 1.046 209 I CA -1.823 59.453 61.300 -0.040 0.000 1.187 209 I CB 0.569 38.541 38.000 -0.046 0.000 1.351 209 I HN 0.395 nan 8.210 nan 0.000 0.472 210 P HA -0.137 nan 4.420 nan 0.000 0.218 210 P C 0.895 178.125 177.300 -0.116 0.000 1.148 210 P CA 1.325 64.379 63.100 -0.076 0.000 0.822 210 P CB 0.261 32.001 31.700 0.067 0.000 0.784 211 D N -0.692 119.671 120.400 -0.062 0.000 2.269 211 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 211 D C 1.423 177.670 176.300 -0.087 0.000 0.963 211 D CA 0.854 54.827 54.000 -0.047 0.000 0.864 211 D CB -0.481 40.306 40.800 -0.021 0.000 0.936 211 D HN 0.202 nan 8.370 nan 0.000 0.505 212 K N 0.211 120.540 120.400 -0.120 0.000 2.400 212 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 212 K C 0.488 176.967 176.600 -0.200 0.000 1.033 212 K CA -0.091 56.120 56.287 -0.126 0.000 1.021 212 K CB 0.038 32.478 32.500 -0.100 0.000 0.808 212 K HN 0.171 nan 8.250 nan 0.000 0.505 213 C N 2.812 121.897 119.300 -0.359 0.000 2.593 213 C HA 0.246 4.706 4.460 -0.000 0.000 0.409 213 C C 0.696 175.456 174.990 -0.382 0.000 1.304 213 C CA -0.512 58.148 59.018 -0.597 0.000 2.007 213 C CB -0.019 26.818 27.740 -1.505 0.000 2.614 213 C HN 0.209 nan 8.230 nan 0.000 0.585 214 K N 1.861 122.157 120.400 -0.174 0.000 2.395 214 K HA 0.670 4.990 4.320 -0.000 0.000 0.245 214 K C -0.854 175.889 176.600 0.239 0.000 1.017 214 K CA -0.412 55.888 56.287 0.022 0.000 0.852 214 K CB 2.033 34.515 32.500 -0.030 0.000 1.311 214 K HN 0.844 nan 8.250 nan 0.000 0.452 215 Y N -2.243 118.119 120.300 0.102 0.000 2.705 215 Y HA 0.636 5.186 4.550 -0.000 0.000 0.332 215 Y C -1.438 174.487 175.900 0.042 0.000 1.221 215 Y CA -1.006 57.147 58.100 0.089 0.000 1.059 215 Y CB 1.853 40.397 38.460 0.141 0.000 1.298 215 Y HN 0.591 nan 8.280 nan 0.000 0.459 216 E N 1.552 121.839 120.200 0.144 0.000 2.311 216 E HA 0.535 4.885 4.350 -0.000 0.000 0.281 216 E C -2.127 174.538 176.600 0.109 0.000 0.905 216 E CA -0.806 55.593 56.400 -0.002 0.000 0.778 216 E CB 2.554 32.251 29.700 -0.005 0.000 1.240 216 E HN 0.690 nan 8.360 nan 0.000 0.410 217 V N 6.121 126.082 119.914 0.077 0.000 2.509 217 V HA 0.257 4.377 4.120 -0.000 0.000 0.284 217 V C 0.762 176.880 176.094 0.040 0.000 1.047 217 V CA -0.050 62.301 62.300 0.085 0.000 0.952 217 V CB 1.342 33.222 31.823 0.096 0.000 0.988 217 V HN 0.793 nan 8.190 nan 0.000 0.469 218 L N 3.483 124.728 121.223 0.037 0.000 3.174 218 L HA 0.159 4.499 4.340 -0.000 0.000 0.283 218 L C 1.344 178.235 176.870 0.035 0.000 1.187 218 L CA 0.890 55.748 54.840 0.031 0.000 1.018 218 L CB 0.845 42.922 42.059 0.031 0.000 1.433 218 L HN 0.997 nan 8.230 nan 0.000 0.593 219 S N -1.219 114.505 115.700 0.039 0.000 1.646 219 S HA -0.241 4.229 4.470 -0.000 0.000 0.244 219 S C 1.054 175.689 174.600 0.060 0.000 0.878 219 S CA 1.358 59.584 58.200 0.044 0.000 1.313 219 S CB -1.575 61.647 63.200 0.037 0.000 1.591 219 S HN 0.324 nan 8.310 nan 0.000 0.522 220 T N 0.530 115.127 114.554 0.071 0.000 2.999 220 T HA 0.535 4.885 4.350 -0.000 0.000 0.247 220 T C 0.301 175.080 174.700 0.132 0.000 1.012 220 T CA 0.731 62.896 62.100 0.107 0.000 1.048 220 T CB 0.207 69.147 68.868 0.120 0.000 1.020 220 T HN 1.070 nan 8.240 nan 0.000 0.478 221 K N 0.536 120.976 120.400 0.065 0.000 2.578 221 K HA 0.694 5.014 4.320 -0.000 0.000 0.287 221 K C -1.996 174.582 176.600 -0.037 0.000 1.010 221 K CA -0.896 55.376 56.287 -0.024 0.000 0.889 221 K CB 1.082 33.491 32.500 -0.152 0.000 1.514 221 K HN 0.020 nan 8.250 nan 0.000 0.424 222 I N 1.193 121.711 120.570 -0.086 0.000 2.382 222 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 222 I C -0.599 175.494 176.117 -0.040 0.000 1.002 222 I CA -0.610 60.673 61.300 -0.028 0.000 1.135 222 I CB 1.748 39.720 38.000 -0.046 0.000 1.288 222 I HN 0.515 nan 8.210 nan 0.000 0.448 223 E N 6.663 126.875 120.200 0.020 0.000 2.216 223 E HA 0.566 4.916 4.350 -0.000 0.000 0.279 223 E C -0.910 175.744 176.600 0.089 0.000 0.997 223 E CA -0.585 55.827 56.400 0.019 0.000 0.817 223 E CB 2.152 31.868 29.700 0.027 0.000 1.096 223 E HN 0.457 nan 8.360 nan 0.000 0.393 224 I N 2.950 123.554 120.570 0.056 0.000 2.439 224 I HA 0.215 4.385 4.170 -0.000 0.000 0.283 224 I C -0.729 175.413 176.117 0.042 0.000 1.023 224 I CA -0.711 60.666 61.300 0.129 0.000 1.100 224 I CB 1.439 39.512 38.000 0.122 0.000 1.238 224 I HN 0.448 nan 8.210 nan 0.000 0.445 225 C N 7.413 126.732 119.300 0.031 0.000 2.200 225 C HA 0.413 4.872 4.460 -0.000 0.000 0.328 225 C C 0.509 175.433 174.990 -0.110 0.000 1.148 225 C CA -0.520 58.459 59.018 -0.066 0.000 1.624 225 C CB -0.748 26.957 27.740 -0.058 0.000 2.167 225 C HN 0.542 nan 8.230 nan 0.000 0.484 226 L N 4.111 125.254 121.223 -0.133 0.000 2.281 226 L HA 0.410 4.750 4.340 -0.000 0.000 0.285 226 L C 0.781 177.539 176.870 -0.188 0.000 1.074 226 L CA -0.015 54.728 54.840 -0.161 0.000 0.817 226 L CB 0.649 42.644 42.059 -0.107 0.000 1.168 226 L HN 0.693 nan 8.230 nan 0.000 0.434 227 A N 4.817 127.533 122.820 -0.172 0.000 2.310 227 A HA 0.281 4.601 4.320 -0.000 0.000 0.300 227 A C 0.115 177.657 177.584 -0.071 0.000 1.269 227 A CA -0.514 51.447 52.037 -0.127 0.000 0.909 227 A CB -0.120 18.809 19.000 -0.118 0.000 1.144 227 A HN 0.706 nan 8.150 nan 0.000 0.540 228 K N 1.833 122.187 120.400 -0.078 0.000 2.489 228 K HA 0.171 4.491 4.320 -0.000 0.000 0.278 228 K C 1.304 177.932 176.600 0.046 0.000 1.000 228 K CA 0.444 56.748 56.287 0.028 0.000 1.012 228 K CB 0.733 33.230 32.500 -0.004 0.000 0.903 228 K HN 0.754 nan 8.250 nan 0.000 0.485 229 A N 3.902 126.775 122.820 0.089 0.000 1.929 229 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 229 A C 0.198 177.802 177.584 0.033 0.000 1.176 229 A CA 1.171 53.234 52.037 0.042 0.000 0.628 229 A CB 0.106 19.127 19.000 0.036 0.000 0.816 229 A HN 0.719 nan 8.150 nan 0.000 0.444 230 D N -0.274 120.159 120.400 0.055 0.000 2.362 230 D HA 0.411 5.051 4.640 -0.000 0.000 0.247 230 D C -0.264 176.068 176.300 0.052 0.000 1.050 230 D CA -0.394 53.627 54.000 0.035 0.000 0.839 230 D CB 1.407 42.214 40.800 0.012 0.000 1.283 230 D HN 0.394 nan 8.370 nan 0.000 0.477 231 I N -0.205 120.382 120.570 0.028 0.000 2.455 231 I HA 0.314 4.484 4.170 -0.000 0.000 0.303 231 I C -0.448 175.691 176.117 0.037 0.000 1.180 231 I CA -0.156 61.160 61.300 0.027 0.000 1.469 231 I CB -0.543 37.465 38.000 0.013 0.000 1.480 231 I HN 0.125 nan 8.210 nan 0.000 0.669 232 I N 3.647 124.259 120.570 0.069 0.000 2.644 232 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 232 I C -0.262 175.944 176.117 0.149 0.000 1.180 232 I CA -0.055 61.286 61.300 0.069 0.000 1.040 232 I CB 2.386 40.393 38.000 0.013 0.000 1.255 232 I HN 0.273 nan 8.210 nan 0.000 0.422 233 T N 7.562 122.189 114.554 0.122 0.000 2.799 233 T HA 0.196 4.546 4.350 -0.000 0.000 0.296 233 T C -0.748 174.123 174.700 0.285 0.000 0.947 233 T CA 0.418 62.626 62.100 0.180 0.000 1.141 233 T CB -0.215 68.736 68.868 0.138 0.000 0.891 233 T HN 0.401 nan 8.240 nan 0.000 0.533 234 W N 2.013 123.314 121.300 0.001 0.000 2.202 234 W HA 0.488 5.148 4.660 0.000 0.000 0.332 234 W C 0.859 177.626 176.519 0.414 0.000 1.263 234 W CA -1.414 55.990 57.345 0.098 0.000 1.223 234 W CB 0.037 29.604 29.460 0.179 0.000 1.128 234 W HN 0.667 nan 8.180 nan 0.000 0.573 235 A N 1.359 124.789 122.820 1.016 0.000 2.390 235 A HA 0.471 4.791 4.320 -0.000 0.000 0.232 235 A C -0.017 177.784 177.584 0.362 0.000 1.233 235 A CA 0.537 52.910 52.037 0.559 0.000 0.907 235 A CB -0.324 18.946 19.000 0.450 0.000 0.967 235 A HN 0.482 nan 8.150 nan 0.000 0.512 236 S N -2.505 113.427 115.700 0.388 0.000 2.611 236 S HA 0.374 4.844 4.470 -0.000 0.000 0.270 236 S C 0.032 174.657 174.600 0.042 0.000 1.131 236 S CA -0.175 58.150 58.200 0.210 0.000 0.826 236 S CB 0.378 63.566 63.200 -0.020 0.000 1.095 236 S HN 0.492 nan 8.310 nan 0.000 0.461 237 L N 1.392 122.486 121.223 -0.214 0.000 2.044 237 L HA 0.206 4.546 4.340 -0.000 0.000 0.205 237 L C 1.063 177.966 176.870 0.054 0.000 1.075 237 L CA 1.786 56.482 54.840 -0.241 0.000 0.747 237 L CB -0.860 41.081 42.059 -0.197 0.000 0.903 237 L HN 0.854 nan 8.230 nan 0.000 0.435 238 E N -1.140 119.070 120.200 0.016 0.000 2.849 238 E HA 0.189 4.539 4.350 -0.000 0.000 0.257 238 E C -0.836 175.720 176.600 -0.074 0.000 1.306 238 E CA -0.551 55.852 56.400 0.004 0.000 1.058 238 E CB 0.306 30.016 29.700 0.017 0.000 1.249 238 E HN 0.385 nan 8.360 nan 0.000 0.638 239 H N -1.136 117.829 119.070 -0.176 0.000 3.108 239 H HA 0.348 4.904 4.556 -0.000 0.000 0.329 239 H C -0.276 174.952 175.328 -0.167 0.000 0.978 239 H CA -0.172 55.725 56.048 -0.251 0.000 1.413 239 H CB 0.975 30.638 29.762 -0.165 0.000 1.670 239 H HN 0.627 nan 8.280 nan 0.000 0.512 240 G N 0.000 108.430 108.800 -0.616 0.000 5.446 240 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 240 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 240 G CA 0.000 44.849 45.100 -0.417 0.000 0.502 240 G HN 0.000 nan 8.290 nan 0.000 0.925