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 3g26_1_A DATA FIRST_RESID 150 DATA SEQUENCE AGPWADIMQG PSESFVDFAN RLIKAVEGSD LPPSCRAPVI IDCFRQKSQP DATA SEQUENCE DIQQLIRTAP STLTTPGEII KYVLDRQ 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 150 A HA 0.000 nan 4.320 nan 0.000 0.000 150 A C 0.000 177.614 177.584 0.050 0.000 0.000 150 A CA 0.000 52.063 52.037 0.043 0.000 0.000 150 A CB 0.000 19.026 19.000 0.044 0.000 0.000 151 G N 0.382 109.217 108.800 0.059 0.000 2.476 151 G HA2 0.547 4.508 3.960 0.002 0.000 0.269 151 G HA3 0.547 4.508 3.960 0.002 0.000 0.269 151 G C -2.634 172.308 174.900 0.069 0.000 1.195 151 G CA -1.011 44.122 45.100 0.054 0.000 0.843 151 G HN 0.434 nan 8.290 nan 0.000 0.545 152 P HA 0.039 nan 4.420 nan 0.000 0.274 152 P C 1.126 178.379 177.300 -0.078 0.000 1.291 152 P CA -0.568 62.492 63.100 -0.067 0.000 0.815 152 P CB 0.333 31.967 31.700 -0.111 0.000 0.897 153 W N 3.466 124.768 121.300 0.003 0.000 2.374 153 W HA -0.102 4.572 4.660 0.023 0.000 0.288 153 W C 0.702 177.236 176.519 0.025 0.000 1.218 153 W CA 0.948 58.294 57.345 0.002 0.000 1.245 153 W CB -1.665 27.784 29.460 -0.018 0.000 1.126 153 W HN 0.279 nan 8.180 nan 0.000 0.545 154 A N 0.969 123.258 122.820 -0.886 0.000 2.206 154 A HA -0.082 4.240 4.320 0.002 0.000 0.211 154 A C 1.436 178.865 177.584 -0.258 0.000 1.158 154 A CA 1.380 52.952 52.037 -0.776 0.000 0.761 154 A CB -0.594 17.673 19.000 -1.221 0.000 0.801 154 A HN 0.113 nan 8.150 nan 0.000 0.473 155 D N -0.396 119.901 120.400 -0.171 0.000 2.350 155 D HA 0.152 4.793 4.640 0.002 0.000 0.213 155 D C 0.302 176.627 176.300 0.042 0.000 1.031 155 D CA 0.207 54.172 54.000 -0.058 0.000 0.861 155 D CB 0.092 40.857 40.800 -0.058 0.000 0.926 155 D HN 0.426 nan 8.370 nan 0.000 0.520 156 I N 2.234 122.870 120.570 0.111 0.000 2.471 156 I HA 0.128 4.299 4.170 0.002 0.000 0.286 156 I C 0.457 176.772 176.117 0.330 0.000 1.079 156 I CA -0.066 61.359 61.300 0.208 0.000 1.398 156 I CB 0.368 38.496 38.000 0.213 0.000 1.403 156 I HN -0.162 nan 8.210 nan 0.000 0.530 157 M N 5.004 124.768 119.600 0.274 0.000 2.550 157 M HA 0.440 4.921 4.480 0.002 0.000 0.292 157 M C -0.869 175.476 176.300 0.075 0.000 1.221 157 M CA -0.899 54.499 55.300 0.164 0.000 0.873 157 M CB 1.926 34.555 32.600 0.048 0.000 1.727 157 M HN 0.425 nan 8.290 nan 0.000 0.459 158 Q N 1.703 121.296 119.800 -0.345 0.000 2.281 158 Q HA 0.412 4.753 4.340 0.002 0.000 0.267 158 Q C -0.090 175.860 176.000 -0.084 0.000 1.053 158 Q CA 0.092 55.739 55.803 -0.260 0.000 0.905 158 Q CB 0.847 29.238 28.738 -0.578 0.000 1.195 158 Q HN 0.934 nan 8.270 nan 0.000 0.398 159 G N 3.997 112.801 108.800 0.007 0.000 2.562 159 G HA2 0.229 4.190 3.960 0.002 0.000 0.275 159 G HA3 0.229 4.190 3.960 0.002 0.000 0.275 159 G C -1.749 173.151 174.900 0.001 0.000 1.196 159 G CA -1.063 44.042 45.100 0.008 0.000 0.908 159 G HN 0.644 nan 8.290 nan 0.000 0.524 160 P HA 0.010 nan 4.420 nan 0.000 0.229 160 P C 1.206 178.511 177.300 0.008 0.000 1.160 160 P CA 0.747 63.847 63.100 -0.000 0.000 0.777 160 P CB 0.535 32.235 31.700 -0.001 0.000 0.814 161 S N -0.943 114.765 115.700 0.014 0.000 2.556 161 S HA 0.087 4.558 4.470 0.002 0.000 0.216 161 S C 0.659 175.274 174.600 0.024 0.000 0.970 161 S CA -0.144 58.066 58.200 0.017 0.000 0.912 161 S CB 0.011 63.221 63.200 0.016 0.000 0.790 161 S HN 0.231 nan 8.310 nan 0.000 0.504 162 E N 2.245 122.463 120.200 0.031 0.000 2.191 162 E HA 0.350 4.701 4.350 0.002 0.000 0.278 162 E C -0.186 176.447 176.600 0.055 0.000 0.972 162 E CA -0.434 55.995 56.400 0.047 0.000 0.804 162 E CB 1.054 30.795 29.700 0.069 0.000 1.110 162 E HN 0.324 nan 8.360 nan 0.000 0.394 163 S N 3.046 118.781 115.700 0.059 0.000 2.608 163 S HA 0.029 4.501 4.470 0.002 0.000 0.261 163 S C 0.922 175.597 174.600 0.124 0.000 1.314 163 S CA -0.611 57.638 58.200 0.082 0.000 0.992 163 S CB 0.539 63.778 63.200 0.066 0.000 0.935 163 S HN 0.645 nan 8.310 nan 0.000 0.564 164 F N 1.258 121.229 119.950 0.035 0.000 2.095 164 F HA -0.095 4.430 4.527 -0.004 0.000 0.298 164 F C 2.260 178.120 175.800 0.099 0.000 1.104 164 F CA 1.901 59.942 58.000 0.069 0.000 1.232 164 F CB -0.774 38.224 39.000 -0.004 0.000 0.987 164 F HN 0.415 nan 8.300 nan 0.000 0.475 165 V N 0.331 120.165 119.914 -0.134 0.000 2.427 165 V HA -0.288 3.833 4.120 0.002 0.000 0.248 165 V C 1.776 177.741 176.094 -0.215 0.000 1.051 165 V CA 2.676 64.822 62.300 -0.257 0.000 1.048 165 V CB -0.590 31.206 31.823 -0.046 0.000 0.666 165 V HN 0.361 nan 8.190 nan 0.000 0.456 166 D N -0.674 119.674 120.400 -0.087 0.000 2.117 166 D HA -0.197 4.444 4.640 0.002 0.000 0.197 166 D C 1.818 178.087 176.300 -0.053 0.000 0.987 166 D CA 1.760 55.732 54.000 -0.046 0.000 0.829 166 D CB -0.243 40.562 40.800 0.009 0.000 0.961 166 D HN 0.615 nan 8.370 nan 0.000 0.460 167 F N 1.189 121.026 119.950 -0.188 0.000 2.134 167 F HA -0.092 4.432 4.527 -0.005 0.000 0.299 167 F C 2.061 177.746 175.800 -0.192 0.000 1.097 167 F CA 1.479 59.386 58.000 -0.155 0.000 1.264 167 F CB -0.469 38.455 39.000 -0.127 0.000 1.001 167 F HN -0.054 nan 8.300 nan 0.000 0.479 168 A N 0.987 123.344 122.820 -0.772 0.000 1.908 168 A HA -0.231 4.091 4.320 0.002 0.000 0.218 168 A C 2.055 179.441 177.584 -0.330 0.000 1.181 168 A CA 2.023 53.631 52.037 -0.715 0.000 0.627 168 A CB -1.039 17.428 19.000 -0.890 0.000 0.818 168 A HN 0.558 nan 8.150 nan 0.000 0.445 169 N N -0.591 117.957 118.700 -0.253 0.000 2.142 169 N HA -0.138 4.603 4.740 0.002 0.000 0.186 169 N C 1.835 177.273 175.510 -0.121 0.000 1.023 169 N CA 1.483 54.451 53.050 -0.136 0.000 0.852 169 N CB -0.470 37.961 38.487 -0.094 0.000 0.998 169 N HN 0.624 nan 8.380 nan 0.000 0.424 170 R N 0.726 121.144 120.500 -0.136 0.000 2.073 170 R HA -0.016 4.325 4.340 0.002 0.000 0.234 170 R C 2.137 178.380 176.300 -0.095 0.000 1.134 170 R CA 0.741 56.792 56.100 -0.083 0.000 0.952 170 R CB -0.370 29.908 30.300 -0.037 0.000 0.850 170 R HN 0.134 nan 8.270 nan 0.000 0.433 171 L N 1.051 122.144 121.223 -0.217 0.000 1.989 171 L HA -0.197 4.144 4.340 0.002 0.000 0.211 171 L C 2.090 178.894 176.870 -0.110 0.000 1.071 171 L CA 1.926 56.657 54.840 -0.182 0.000 0.749 171 L CB -0.679 41.117 42.059 -0.438 0.000 0.890 171 L HN 0.360 nan 8.230 nan 0.000 0.431 172 I N 0.010 120.504 120.570 -0.127 0.000 2.226 172 I HA -0.348 3.824 4.170 0.002 0.000 0.245 172 I C 2.657 178.725 176.117 -0.081 0.000 1.100 172 I CA 1.365 62.600 61.300 -0.109 0.000 1.374 172 I CB -0.320 37.637 38.000 -0.073 0.000 1.057 172 I HN 0.306 nan 8.210 nan 0.000 0.413 173 K N 1.186 121.552 120.400 -0.057 0.000 2.063 173 K HA -0.224 4.098 4.320 0.002 0.000 0.208 173 K C 2.171 178.764 176.600 -0.012 0.000 1.048 173 K CA 1.642 57.910 56.287 -0.033 0.000 0.928 173 K CB -0.115 32.371 32.500 -0.023 0.000 0.713 173 K HN 0.318 nan 8.250 nan 0.000 0.442 174 A N 0.426 123.254 122.820 0.014 0.000 1.898 174 A HA -0.091 4.230 4.320 0.002 0.000 0.216 174 A C 2.215 179.843 177.584 0.072 0.000 1.181 174 A CA 1.501 53.589 52.037 0.084 0.000 0.620 174 A CB -0.546 18.549 19.000 0.157 0.000 0.819 174 A HN 0.170 nan 8.150 nan 0.000 0.442 175 V N 0.475 120.364 119.914 -0.043 0.000 2.343 175 V HA -0.208 3.913 4.120 0.002 0.000 0.247 175 V C 2.465 178.451 176.094 -0.180 0.000 1.051 175 V CA 2.048 64.194 62.300 -0.256 0.000 1.036 175 V CB -0.718 30.869 31.823 -0.392 0.000 0.654 175 V HN 0.520 nan 8.190 nan 0.000 0.451 176 E N 0.608 120.740 120.200 -0.112 0.000 2.204 176 E HA -0.133 4.218 4.350 0.002 0.000 0.195 176 E C 2.190 178.761 176.600 -0.047 0.000 0.990 176 E CA 1.369 57.719 56.400 -0.082 0.000 0.821 176 E CB -0.399 29.263 29.700 -0.063 0.000 0.750 176 E HN 0.637 nan 8.360 nan 0.000 0.477 177 G N 1.251 110.039 108.800 -0.019 0.000 2.985 177 G HA2 -0.048 3.913 3.960 0.002 0.000 0.209 177 G HA3 -0.048 3.913 3.960 0.002 0.000 0.209 177 G C 0.798 175.719 174.900 0.035 0.000 1.165 177 G CA 0.390 45.496 45.100 0.010 0.000 0.776 177 G HN 0.261 nan 8.290 nan 0.000 0.541 178 S N 0.246 115.964 115.700 0.030 0.000 2.655 178 S HA 0.216 4.688 4.470 0.002 0.000 0.265 178 S C 1.024 175.651 174.600 0.045 0.000 1.240 178 S CA 0.252 58.505 58.200 0.088 0.000 0.986 178 S CB 1.432 64.678 63.200 0.078 0.000 0.985 178 S HN 0.195 nan 8.310 nan 0.000 0.562 179 D N -0.121 120.327 120.400 0.081 0.000 2.328 179 D HA 0.061 4.702 4.640 0.002 0.000 0.226 179 D C 0.470 176.785 176.300 0.026 0.000 1.066 179 D CA -0.189 53.840 54.000 0.048 0.000 0.861 179 D CB -0.529 40.308 40.800 0.061 0.000 0.912 179 D HN 0.477 nan 8.370 nan 0.000 0.521 180 L N 0.848 122.070 121.223 -0.003 0.000 2.483 180 L HA 0.171 4.513 4.340 0.002 0.000 0.276 180 L C -1.870 174.966 176.870 -0.057 0.000 1.213 180 L CA -1.500 53.312 54.840 -0.047 0.000 0.843 180 L CB -0.039 41.922 42.059 -0.164 0.000 1.107 180 L HN -0.220 nan 8.230 nan 0.000 0.487 181 P HA 0.031 nan 4.420 nan 0.000 0.266 181 P C -2.030 175.229 177.300 -0.068 0.000 1.195 181 P CA -0.913 62.160 63.100 -0.046 0.000 0.768 181 P CB 0.205 31.884 31.700 -0.036 0.000 0.838 182 P HA -0.243 nan 4.420 nan 0.000 0.216 182 P C 1.419 178.673 177.300 -0.077 0.000 1.154 182 P CA 1.925 64.984 63.100 -0.068 0.000 0.865 182 P CB -0.294 31.376 31.700 -0.050 0.000 0.789 183 S N -2.409 113.253 115.700 -0.064 0.000 2.507 183 S HA -0.121 4.351 4.470 0.002 0.000 0.235 183 S C 1.795 176.346 174.600 -0.081 0.000 0.988 183 S CA 1.014 59.176 58.200 -0.064 0.000 0.944 183 S CB -1.652 61.520 63.200 -0.047 0.000 0.762 183 S HN 0.158 nan 8.310 nan 0.000 0.526 184 C N 1.394 120.636 119.300 -0.097 0.000 2.539 184 C HA 0.307 4.768 4.460 0.002 0.000 0.268 184 C C 2.785 177.662 174.990 -0.189 0.000 1.395 184 C CA -0.296 58.647 59.018 -0.124 0.000 1.757 184 C CB -1.174 26.495 27.740 -0.119 0.000 1.851 184 C HN 0.626 nan 8.230 nan 0.000 0.545 185 R N 1.471 121.856 120.500 -0.191 0.000 2.062 185 R HA -0.066 4.275 4.340 0.002 0.000 0.231 185 R C 2.484 178.637 176.300 -0.245 0.000 1.136 185 R CA 1.683 57.635 56.100 -0.247 0.000 0.948 185 R CB -0.548 29.631 30.300 -0.202 0.000 0.845 185 R HN 0.480 nan 8.270 nan 0.000 0.430 186 A N 1.870 124.581 122.820 -0.183 0.000 1.877 186 A HA -0.076 4.245 4.320 0.002 0.000 0.216 186 A C -0.493 176.979 177.584 -0.187 0.000 1.186 186 A CA 1.160 53.090 52.037 -0.177 0.000 0.620 186 A CB -1.392 17.537 19.000 -0.119 0.000 0.822 186 A HN 0.213 nan 8.150 nan 0.000 0.443 187 P HA -0.065 nan 4.420 nan 0.000 0.219 187 P C 1.625 178.834 177.300 -0.152 0.000 1.150 187 P CA 1.139 64.164 63.100 -0.126 0.000 0.814 187 P CB -0.209 31.438 31.700 -0.088 0.000 0.787 188 V N 0.240 120.028 119.914 -0.210 0.000 2.358 188 V HA -0.211 3.911 4.120 0.002 0.000 0.246 188 V C 2.634 178.563 176.094 -0.275 0.000 1.047 188 V CA 1.474 63.621 62.300 -0.255 0.000 1.035 188 V CB -1.042 30.500 31.823 -0.468 0.000 0.658 188 V HN -0.020 nan 8.190 nan 0.000 0.452 189 I N -0.227 120.122 120.570 -0.369 0.000 2.163 189 I HA -0.300 3.871 4.170 0.002 0.000 0.243 189 I C 2.260 177.988 176.117 -0.648 0.000 1.085 189 I CA 1.982 62.967 61.300 -0.525 0.000 1.347 189 I CB -0.343 37.315 38.000 -0.571 0.000 1.044 189 I HN 0.233 nan 8.210 nan 0.000 0.408 190 I N 0.352 120.656 120.570 -0.442 0.000 2.286 190 I HA -0.286 3.885 4.170 0.002 0.000 0.248 190 I C 1.973 178.062 176.117 -0.046 0.000 1.115 190 I CA 1.336 62.480 61.300 -0.261 0.000 1.392 190 I CB -0.500 37.432 38.000 -0.114 0.000 1.065 190 I HN 0.213 nan 8.210 nan 0.000 0.418 191 D N 0.411 120.789 120.400 -0.037 0.000 2.117 191 D HA -0.153 4.488 4.640 0.002 0.000 0.197 191 D C 2.244 178.628 176.300 0.140 0.000 0.987 191 D CA 1.179 55.212 54.000 0.056 0.000 0.829 191 D CB -0.299 40.530 40.800 0.049 0.000 0.961 191 D HN 0.340 nan 8.370 nan 0.000 0.460 192 C N 0.277 119.660 119.300 0.138 0.000 2.435 192 C HA -0.076 4.386 4.460 0.002 0.000 0.279 192 C C 2.425 177.750 174.990 0.557 0.000 1.321 192 C CA -0.124 59.078 59.018 0.306 0.000 1.752 192 C CB -1.093 26.823 27.740 0.294 0.000 1.959 192 C HN 0.234 nan 8.230 nan 0.000 0.500 193 F N 1.647 121.801 119.950 0.340 0.000 2.134 193 F HA -0.080 4.443 4.527 -0.006 0.000 0.299 193 F C 2.536 178.524 175.800 0.314 0.000 1.097 193 F CA 1.242 59.533 58.000 0.486 0.000 1.264 193 F CB -1.125 38.119 39.000 0.407 0.000 1.001 193 F HN 0.257 nan 8.300 nan 0.000 0.479 194 R N -0.284 120.455 120.500 0.399 0.000 2.115 194 R HA -0.124 4.218 4.340 0.002 0.000 0.230 194 R C 1.869 178.269 176.300 0.167 0.000 1.111 194 R CA 1.247 57.478 56.100 0.218 0.000 0.976 194 R CB -0.259 30.128 30.300 0.146 0.000 0.870 194 R HN 0.423 nan 8.270 nan 0.000 0.445 195 Q N -0.832 119.085 119.800 0.194 0.000 2.378 195 Q HA 0.098 4.439 4.340 0.002 0.000 0.229 195 Q C 1.059 177.129 176.000 0.117 0.000 0.882 195 Q CA 0.337 56.221 55.803 0.135 0.000 0.936 195 Q CB 0.832 29.651 28.738 0.135 0.000 1.092 195 Q HN -0.005 nan 8.270 nan 0.000 0.535 196 K N 0.328 120.831 120.400 0.172 0.000 2.402 196 K HA 0.181 4.502 4.320 0.002 0.000 0.204 196 K C 0.663 177.093 176.600 -0.284 0.000 1.056 196 K CA 0.142 56.480 56.287 0.083 0.000 1.069 196 K CB 1.122 33.815 32.500 0.321 0.000 0.888 196 K HN 0.098 nan 8.250 nan 0.000 0.546 197 S N 0.985 116.515 115.700 -0.283 0.000 2.617 197 S HA 0.183 4.654 4.470 0.002 0.000 0.259 197 S C 0.553 175.007 174.600 -0.244 0.000 1.301 197 S CA -0.658 57.251 58.200 -0.486 0.000 0.984 197 S CB 0.918 64.071 63.200 -0.079 0.000 0.954 197 S HN 0.029 nan 8.310 nan 0.000 0.572 198 Q N 0.752 120.438 119.800 -0.191 0.000 2.428 198 Q HA 0.113 4.455 4.340 0.002 0.000 0.276 198 Q C -1.545 174.415 176.000 -0.067 0.000 1.059 198 Q CA -1.270 54.472 55.803 -0.102 0.000 0.923 198 Q CB -0.163 28.536 28.738 -0.066 0.000 1.283 198 Q HN 0.470 nan 8.270 nan 0.000 0.447 199 P HA -0.163 nan 4.420 nan 0.000 0.216 199 P C 0.415 177.696 177.300 -0.031 0.000 1.150 199 P CA 1.234 64.315 63.100 -0.031 0.000 0.837 199 P CB 0.306 31.992 31.700 -0.022 0.000 0.786 200 D N -1.027 119.353 120.400 -0.034 0.000 2.144 200 D HA -0.120 4.521 4.640 0.002 0.000 0.199 200 D C 1.886 178.155 176.300 -0.052 0.000 0.984 200 D CA 0.967 54.946 54.000 -0.035 0.000 0.834 200 D CB -0.447 40.334 40.800 -0.031 0.000 0.955 200 D HN 0.112 nan 8.370 nan 0.000 0.465 201 I N 0.988 121.515 120.570 -0.071 0.000 2.286 201 I HA -0.179 3.992 4.170 0.002 0.000 0.245 201 I C 2.322 178.376 176.117 -0.106 0.000 1.104 201 I CA 0.886 62.108 61.300 -0.129 0.000 1.397 201 I CB -0.995 36.906 38.000 -0.164 0.000 1.072 201 I HN 0.079 nan 8.210 nan 0.000 0.417 202 Q N 0.455 120.222 119.800 -0.055 0.000 2.112 202 Q HA -0.269 4.072 4.340 0.002 0.000 0.206 202 Q C 2.212 178.204 176.000 -0.012 0.000 0.987 202 Q CA 1.722 57.515 55.803 -0.016 0.000 0.858 202 Q CB -0.208 28.530 28.738 -0.000 0.000 0.905 202 Q HN 0.600 nan 8.270 nan 0.000 0.420 203 Q N -0.098 119.691 119.800 -0.017 0.000 2.167 203 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 203 Q C 2.093 178.094 176.000 0.002 0.000 0.970 203 Q CA 0.744 56.543 55.803 -0.006 0.000 0.855 203 Q CB -0.039 28.694 28.738 -0.009 0.000 0.911 203 Q HN 0.263 nan 8.270 nan 0.000 0.438 204 L N 0.540 121.757 121.223 -0.010 0.000 2.072 204 L HA -0.096 4.245 4.340 0.002 0.000 0.205 204 L C 1.925 178.853 176.870 0.096 0.000 1.079 204 L CA 1.437 56.294 54.840 0.028 0.000 0.752 204 L CB -0.241 41.799 42.059 -0.032 0.000 0.906 204 L HN 0.155 nan 8.230 nan 0.000 0.436 205 I N 0.285 120.865 120.570 0.016 0.000 2.264 205 I HA -0.295 3.877 4.170 0.002 0.000 0.248 205 I C 2.472 178.572 176.117 -0.028 0.000 1.111 205 I CA 1.548 62.849 61.300 0.003 0.000 1.382 205 I CB -0.418 37.572 38.000 -0.017 0.000 1.060 205 I HN 0.394 nan 8.210 nan 0.000 0.418 206 R N 0.794 121.292 120.500 -0.003 0.000 2.316 206 R HA -0.058 4.283 4.340 0.002 0.000 0.202 206 R C 1.733 178.021 176.300 -0.020 0.000 1.029 206 R CA 1.440 57.531 56.100 -0.015 0.000 1.018 206 R CB -0.943 29.357 30.300 0.001 0.000 0.888 206 R HN 0.397 nan 8.270 nan 0.000 0.471 207 T N -2.287 112.274 114.554 0.012 0.000 3.088 207 T HA 0.265 4.617 4.350 0.002 0.000 0.259 207 T C 1.046 175.719 174.700 -0.044 0.000 1.122 207 T CA 0.147 62.269 62.100 0.037 0.000 1.095 207 T CB 0.072 69.016 68.868 0.126 0.000 0.930 207 T HN 0.347 nan 8.240 nan 0.000 0.508 208 A N 3.306 125.943 122.820 -0.305 0.000 2.520 208 A HA 0.488 4.810 4.320 0.002 0.000 0.235 208 A C -1.882 175.511 177.584 -0.318 0.000 1.065 208 A CA -1.143 50.447 52.037 -0.745 0.000 0.764 208 A CB -0.399 17.978 19.000 -1.038 0.000 1.002 208 A HN 0.366 nan 8.150 nan 0.000 0.502 209 P HA 0.114 nan 4.420 nan 0.000 0.269 209 P C 0.921 178.160 177.300 -0.101 0.000 1.215 209 P CA 0.208 63.243 63.100 -0.109 0.000 0.780 209 P CB 0.602 32.268 31.700 -0.057 0.000 0.898 210 S N -0.059 115.605 115.700 -0.060 0.000 2.469 210 S HA -0.165 4.306 4.470 0.002 0.000 0.238 210 S C 1.476 176.054 174.600 -0.037 0.000 0.998 210 S CA 1.600 59.773 58.200 -0.045 0.000 0.957 210 S CB -1.676 61.507 63.200 -0.028 0.000 0.764 210 S HN 0.646 nan 8.310 nan 0.000 0.514 211 T N 0.278 114.812 114.554 -0.034 0.000 3.035 211 T HA 0.228 4.579 4.350 0.002 0.000 0.268 211 T C 0.650 175.337 174.700 -0.022 0.000 1.109 211 T CA 0.091 62.178 62.100 -0.021 0.000 1.119 211 T CB -0.662 68.200 68.868 -0.011 0.000 0.900 211 T HN 0.391 nan 8.240 nan 0.000 0.503 212 L N 3.272 124.469 121.223 -0.044 0.000 2.295 212 L HA 0.350 4.691 4.340 0.002 0.000 0.288 212 L C 1.292 178.148 176.870 -0.023 0.000 1.079 212 L CA -0.285 54.534 54.840 -0.034 0.000 0.830 212 L CB 0.605 42.619 42.059 -0.075 0.000 1.200 212 L HN 0.344 nan 8.230 nan 0.000 0.438 213 T N -2.895 111.656 114.554 -0.005 0.000 3.043 213 T HA 0.097 4.448 4.350 0.002 0.000 0.272 213 T C 0.605 175.304 174.700 -0.003 0.000 0.990 213 T CA 0.002 62.098 62.100 -0.007 0.000 0.897 213 T CB 0.280 69.141 68.868 -0.012 0.000 1.111 213 T HN 0.539 nan 8.240 nan 0.000 0.529 214 T N -1.122 113.442 114.554 0.017 0.000 2.932 214 T HA 0.588 4.939 4.350 0.002 0.000 0.289 214 T C -2.360 172.379 174.700 0.066 0.000 1.039 214 T CA -1.957 60.154 62.100 0.019 0.000 1.024 214 T CB 2.049 70.930 68.868 0.022 0.000 1.090 214 T HN -0.322 nan 8.240 nan 0.000 0.496 215 P HA -0.002 nan 4.420 nan 0.000 0.215 215 P C 1.808 179.286 177.300 0.296 0.000 1.153 215 P CA 1.461 64.667 63.100 0.177 0.000 0.853 215 P CB -0.360 31.347 31.700 0.012 0.000 0.788 216 G N -0.173 108.726 108.800 0.165 0.000 2.422 216 G HA2 -0.251 3.711 3.960 0.002 0.000 0.218 216 G HA3 -0.251 3.711 3.960 0.002 0.000 0.218 216 G C 1.443 176.434 174.900 0.151 0.000 1.146 216 G CA 0.652 45.840 45.100 0.147 0.000 0.769 216 G HN 0.286 nan 8.290 nan 0.000 0.547 217 E N -0.033 120.245 120.200 0.130 0.000 2.072 217 E HA -0.037 4.315 4.350 0.002 0.000 0.191 217 E C 2.500 179.200 176.600 0.166 0.000 0.985 217 E CA 0.570 57.042 56.400 0.121 0.000 0.801 217 E CB -0.119 29.628 29.700 0.078 0.000 0.750 217 E HN 0.475 nan 8.360 nan 0.000 0.452 218 I N 0.785 121.476 120.570 0.203 0.000 2.252 218 I HA -0.258 3.913 4.170 0.002 0.000 0.245 218 I C 2.318 178.585 176.117 0.251 0.000 1.102 218 I CA 0.992 62.434 61.300 0.236 0.000 1.385 218 I CB -0.289 37.925 38.000 0.357 0.000 1.064 218 I HN 0.118 nan 8.210 nan 0.000 0.414 219 I N 0.949 121.696 120.570 0.294 0.000 2.163 219 I HA -0.317 3.854 4.170 0.002 0.000 0.243 219 I C 2.565 178.800 176.117 0.195 0.000 1.085 219 I CA 1.632 63.104 61.300 0.286 0.000 1.347 219 I CB -0.371 37.768 38.000 0.232 0.000 1.044 219 I HN 0.147 nan 8.210 nan 0.000 0.408 220 K N -0.262 120.235 120.400 0.162 0.000 2.063 220 K HA -0.250 4.071 4.320 0.002 0.000 0.208 220 K C 2.215 178.880 176.600 0.108 0.000 1.048 220 K CA 1.760 58.116 56.287 0.115 0.000 0.928 220 K CB -0.415 32.146 32.500 0.101 0.000 0.713 220 K HN 0.256 nan 8.250 nan 0.000 0.442 221 Y N 1.588 121.901 120.300 0.021 0.000 2.128 221 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 221 Y C 2.032 177.903 175.900 -0.048 0.000 1.154 221 Y CA 1.349 59.442 58.100 -0.010 0.000 1.149 221 Y CB -0.305 38.149 38.460 -0.011 0.000 0.976 221 Y HN -0.236 nan 8.280 nan 0.000 0.505 222 V N -0.304 119.618 119.914 0.013 0.000 2.270 222 V HA -0.299 3.822 4.120 0.002 0.000 0.245 222 V C 2.304 178.328 176.094 -0.117 0.000 1.043 222 V CA 1.806 64.011 62.300 -0.159 0.000 1.014 222 V CB -0.876 30.707 31.823 -0.399 0.000 0.645 222 V HN 0.326 nan 8.190 nan 0.000 0.447 223 L N 0.161 121.377 121.223 -0.010 0.000 2.083 223 L HA -0.147 4.194 4.340 0.002 0.000 0.209 223 L C 2.019 178.868 176.870 -0.036 0.000 1.083 223 L CA 1.750 56.599 54.840 0.014 0.000 0.752 223 L CB -1.052 41.044 42.059 0.062 0.000 0.899 223 L HN 0.331 nan 8.230 nan 0.000 0.433 224 D N -0.691 119.670 120.400 -0.065 0.000 2.310 224 D HA -0.089 4.553 4.640 0.002 0.000 0.212 224 D C 1.984 178.206 176.300 -0.129 0.000 0.965 224 D CA 0.723 54.673 54.000 -0.084 0.000 0.879 224 D CB 0.019 40.771 40.800 -0.080 0.000 0.921 224 D HN 0.281 nan 8.370 nan 0.000 0.510 225 R N -0.318 120.073 120.500 -0.181 0.000 2.397 225 R HA 0.207 4.548 4.340 0.002 0.000 0.241 225 R C 0.745 176.972 176.300 -0.121 0.000 0.914 225 R CA -0.102 55.885 56.100 -0.189 0.000 1.071 225 R CB 0.688 30.799 30.300 -0.316 0.000 1.116 225 R HN 0.209 nan 8.270 nan 0.000 0.524 226 Q N 0.000 119.748 119.800 -0.087 0.000 0.000 226 Q HA 0.000 4.341 4.340 0.002 0.000 0.000 226 Q CA 0.000 55.771 55.803 -0.053 0.000 0.000 226 Q CB 0.000 28.722 28.738 -0.027 0.000 0.000 226 Q HN 0.000 nan 8.270 nan 0.000 0.000