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 1tqc_1_A DATA FIRST_RESID 127 DATA SEQUENCE GLGGYMLGSA MSRPLIHFGN DYEDRYYREN MYRYPNQVYY RPVDRYSNQN DATA SEQUENCE NFVHDcVNIT VKQHTVTTTT KGENFTETDI KIMERVVEQM cITQYQRESQ DATA SEQUENCE AY 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 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 127 G C 0.000 174.749 174.900 -0.252 0.000 0.946 127 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 128 L N 1.779 122.918 121.223 -0.141 0.000 3.259 128 L HA 0.391 4.728 4.340 -0.004 0.000 0.292 128 L C 1.283 178.298 176.870 0.242 0.000 1.219 128 L CA -0.010 54.764 54.840 -0.110 0.000 1.035 128 L CB 1.255 43.243 42.059 -0.119 0.000 1.424 128 L HN 0.340 nan 8.230 nan 0.000 0.603 129 G N -0.357 108.556 108.800 0.188 0.000 2.272 129 G HA2 0.316 4.274 3.960 -0.004 0.000 0.247 129 G HA3 0.316 4.274 3.960 -0.004 0.000 0.247 129 G C 1.154 176.196 174.900 0.236 0.000 1.272 129 G CA 0.745 45.949 45.100 0.173 0.000 0.921 129 G HN 0.443 nan 8.290 nan 0.000 0.495 130 G N 1.120 109.991 108.800 0.117 0.000 2.179 130 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.260 130 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.260 130 G C 0.175 174.990 174.900 -0.142 0.000 0.977 130 G CA 0.586 45.678 45.100 -0.013 0.000 0.641 130 G HN 0.771 nan 8.290 nan 0.000 0.533 131 Y N -0.465 119.835 120.300 -0.000 0.000 2.320 131 Y HA 0.780 5.326 4.550 -0.006 0.000 0.334 131 Y C 0.631 176.518 175.900 -0.021 0.000 1.055 131 Y CA -0.760 57.340 58.100 0.001 0.000 1.143 131 Y CB 1.489 40.011 38.460 0.103 0.000 1.193 131 Y HN 0.147 nan 8.280 nan 0.000 0.477 132 M N 3.140 122.635 119.600 -0.175 0.000 2.598 132 M HA 0.425 4.903 4.480 -0.004 0.000 0.317 132 M C -1.447 174.823 176.300 -0.050 0.000 1.201 132 M CA -0.840 54.330 55.300 -0.216 0.000 0.971 132 M CB 1.359 33.607 32.600 -0.586 0.000 1.657 132 M HN 0.519 nan 8.290 nan 0.000 0.470 133 L N 1.975 123.168 121.223 -0.050 0.000 2.265 133 L HA 0.738 5.075 4.340 -0.004 0.000 0.289 133 L C 0.046 176.956 176.870 0.067 0.000 1.033 133 L CA 0.089 54.806 54.840 -0.204 0.000 0.814 133 L CB 0.628 42.518 42.059 -0.282 0.000 1.203 133 L HN 0.722 nan 8.230 nan 0.000 0.423 134 G N 2.663 111.543 108.800 0.133 0.000 2.562 134 G HA2 0.419 4.377 3.960 -0.004 0.000 0.275 134 G HA3 0.419 4.377 3.960 -0.004 0.000 0.275 134 G C -0.276 174.632 174.900 0.013 0.000 1.196 134 G CA -0.031 45.130 45.100 0.102 0.000 0.908 134 G HN 0.856 nan 8.290 nan 0.000 0.524 135 S N -0.463 115.241 115.700 0.007 0.000 2.584 135 S HA 0.512 4.979 4.470 -0.004 0.000 0.270 135 S C 0.665 175.259 174.600 -0.009 0.000 1.346 135 S CA -0.009 58.190 58.200 -0.001 0.000 1.018 135 S CB 0.964 64.162 63.200 -0.003 0.000 0.899 135 S HN 1.371 nan 8.310 nan 0.000 0.542 136 A N 2.549 125.368 122.820 -0.002 0.000 2.425 136 A HA 0.610 4.927 4.320 -0.004 0.000 0.242 136 A C 0.292 177.877 177.584 0.002 0.000 1.077 136 A CA -0.507 51.532 52.037 0.003 0.000 0.781 136 A CB -0.275 18.732 19.000 0.011 0.000 1.020 136 A HN 1.205 nan 8.150 nan 0.000 0.494 137 M N 0.225 119.829 119.600 0.007 0.000 2.578 137 M HA 0.543 5.021 4.480 -0.004 0.000 0.276 137 M C -0.421 175.890 176.300 0.017 0.000 1.245 137 M CA -0.619 54.685 55.300 0.007 0.000 0.871 137 M CB 1.858 34.458 32.600 0.000 0.000 1.722 137 M HN 0.617 nan 8.290 nan 0.000 0.473 138 S N 0.976 116.686 115.700 0.017 0.000 2.549 138 S HA 0.355 4.823 4.470 -0.004 0.000 0.283 138 S C -0.036 174.589 174.600 0.041 0.000 1.320 138 S CA -0.724 57.491 58.200 0.025 0.000 1.058 138 S CB 0.336 63.547 63.200 0.018 0.000 0.882 138 S HN 0.735 nan 8.310 nan 0.000 0.498 139 R N 2.207 122.745 120.500 0.064 0.000 2.570 139 R HA 0.180 4.518 4.340 -0.004 0.000 0.277 139 R C -2.393 173.978 176.300 0.118 0.000 1.039 139 R CA -1.090 55.080 56.100 0.117 0.000 1.065 139 R CB -0.457 29.953 30.300 0.184 0.000 0.964 139 R HN 0.465 nan 8.270 nan 0.000 0.428 140 P HA 0.027 nan 4.420 nan 0.000 0.271 140 P C -0.583 176.756 177.300 0.065 0.000 1.216 140 P CA 0.023 63.147 63.100 0.040 0.000 0.771 140 P CB 0.538 32.230 31.700 -0.014 0.000 0.864 141 L N 4.351 125.569 121.223 -0.009 0.000 2.334 141 L HA 0.231 4.569 4.340 -0.004 0.000 0.286 141 L C 0.132 176.805 176.870 -0.329 0.000 1.108 141 L CA -0.522 54.280 54.840 -0.064 0.000 0.875 141 L CB -0.153 41.847 42.059 -0.098 0.000 1.246 141 L HN 0.286 nan 8.230 nan 0.000 0.439 142 I N 2.697 123.017 120.570 -0.417 0.000 2.499 142 I HA 0.238 4.405 4.170 -0.004 0.000 0.296 142 I C 0.378 175.961 176.117 -0.890 0.000 0.992 142 I CA -0.192 60.702 61.300 -0.676 0.000 1.297 142 I CB 0.799 38.298 38.000 -0.835 0.000 1.410 142 I HN 0.312 nan 8.210 nan 0.000 0.507 143 H N 5.691 124.403 119.070 -0.596 0.000 2.481 143 H HA 0.369 4.925 4.556 -0.001 0.000 0.333 143 H C -1.057 173.961 175.328 -0.516 0.000 1.066 143 H CA -0.490 55.296 56.048 -0.437 0.000 1.209 143 H CB 1.037 30.692 29.762 -0.179 0.000 1.445 143 H HN 0.300 nan 8.280 nan 0.000 0.488 144 F N 1.654 121.692 119.950 0.147 0.000 2.438 144 F HA 0.229 4.756 4.527 0.000 0.000 0.315 144 F C 1.686 177.532 175.800 0.077 0.000 1.258 144 F CA -0.371 57.673 58.000 0.073 0.000 1.180 144 F CB 0.596 39.619 39.000 0.038 0.000 1.412 144 F HN 0.837 nan 8.300 nan 0.000 0.544 145 G N 2.320 111.228 108.800 0.180 0.000 3.344 145 G HA2 -0.457 3.500 3.960 -0.004 0.000 0.377 145 G HA3 -0.457 3.500 3.960 -0.004 0.000 0.377 145 G C 0.677 175.652 174.900 0.125 0.000 1.996 145 G CA 1.245 46.414 45.100 0.116 0.000 2.245 145 G HN 0.719 nan 8.290 nan 0.000 0.971 146 N N 1.310 120.098 118.700 0.147 0.000 2.447 146 N HA 0.195 4.933 4.740 -0.004 0.000 0.263 146 N C 0.541 176.154 175.510 0.172 0.000 1.226 146 N CA 0.343 53.481 53.050 0.147 0.000 0.906 146 N CB 0.796 39.378 38.487 0.158 0.000 1.060 146 N HN 0.277 nan 8.380 nan 0.000 0.468 147 D N 1.147 121.641 120.400 0.156 0.000 2.172 147 D HA -0.261 4.377 4.640 -0.004 0.000 0.196 147 D C 1.129 177.554 176.300 0.207 0.000 0.999 147 D CA 1.523 55.621 54.000 0.164 0.000 0.856 147 D CB -0.188 40.695 40.800 0.138 0.000 0.934 147 D HN 0.709 nan 8.370 nan 0.000 0.453 148 Y N 1.680 122.054 120.300 0.122 0.000 2.090 148 Y HA -0.169 4.380 4.550 -0.001 0.000 0.274 148 Y C 2.347 178.359 175.900 0.186 0.000 1.110 148 Y CA 2.032 60.214 58.100 0.136 0.000 1.092 148 Y CB -0.772 37.749 38.460 0.102 0.000 0.992 148 Y HN -0.094 nan 8.280 nan 0.000 0.479 149 E N -0.450 119.559 120.200 -0.319 0.000 2.284 149 E HA -0.276 4.072 4.350 -0.004 0.000 0.200 149 E C 1.618 178.185 176.600 -0.055 0.000 1.008 149 E CA 1.578 57.747 56.400 -0.385 0.000 0.829 149 E CB -0.235 29.339 29.700 -0.209 0.000 0.744 149 E HN 0.556 nan 8.360 nan 0.000 0.491 150 D N -0.153 120.338 120.400 0.152 0.000 2.162 150 D HA -0.074 4.563 4.640 -0.004 0.000 0.205 150 D C 1.912 178.371 176.300 0.265 0.000 0.964 150 D CA 0.546 54.766 54.000 0.366 0.000 0.847 150 D CB -0.045 40.953 40.800 0.329 0.000 0.988 150 D HN 0.107 nan 8.370 nan 0.000 0.480 151 R N -0.682 119.903 120.500 0.142 0.000 2.285 151 R HA -0.152 4.185 4.340 -0.004 0.000 0.213 151 R C 1.911 178.239 176.300 0.047 0.000 1.068 151 R CA 0.617 56.781 56.100 0.107 0.000 1.004 151 R CB -0.116 30.269 30.300 0.141 0.000 0.873 151 R HN 0.206 nan 8.270 nan 0.000 0.467 152 Y N -0.642 119.581 120.300 -0.128 0.000 2.206 152 Y HA -0.218 4.328 4.550 -0.006 0.000 0.292 152 Y C 1.855 177.791 175.900 0.059 0.000 1.123 152 Y CA 1.532 59.553 58.100 -0.132 0.000 1.142 152 Y CB -0.371 37.880 38.460 -0.349 0.000 1.006 152 Y HN 0.101 nan 8.280 nan 0.000 0.518 153 Y N 1.263 121.696 120.300 0.222 0.000 2.128 153 Y HA -0.237 4.305 4.550 -0.013 0.000 0.284 153 Y C 2.300 178.267 175.900 0.112 0.000 1.154 153 Y CA 2.036 60.299 58.100 0.272 0.000 1.149 153 Y CB -0.561 38.151 38.460 0.421 0.000 0.976 153 Y HN 0.017 nan 8.280 nan 0.000 0.505 154 R N 0.306 120.753 120.500 -0.090 0.000 2.120 154 R HA -0.123 4.214 4.340 -0.004 0.000 0.234 154 R C 1.972 178.166 176.300 -0.175 0.000 1.123 154 R CA 1.775 57.753 56.100 -0.203 0.000 0.975 154 R CB -0.263 30.008 30.300 -0.049 0.000 0.866 154 R HN 0.477 nan 8.270 nan 0.000 0.446 155 E N -0.411 119.697 120.200 -0.152 0.000 2.489 155 E HA 0.047 4.394 4.350 -0.004 0.000 0.193 155 E C 0.630 177.130 176.600 -0.167 0.000 1.057 155 E CA 0.174 56.483 56.400 -0.151 0.000 0.866 155 E CB 0.311 29.919 29.700 -0.153 0.000 0.916 155 E HN 0.288 nan 8.360 nan 0.000 0.500 156 N N 0.089 118.612 118.700 -0.295 0.000 2.113 156 N HA 0.061 4.799 4.740 -0.004 0.000 0.223 156 N C 1.473 176.515 175.510 -0.781 0.000 1.310 156 N CA 0.116 52.885 53.050 -0.468 0.000 0.896 156 N CB 0.483 38.612 38.487 -0.597 0.000 1.097 156 N HN 0.204 nan 8.380 nan 0.000 0.507 157 M N -0.100 119.178 119.600 -0.536 0.000 2.446 157 M HA -0.086 4.391 4.480 -0.004 0.000 0.263 157 M C 1.796 177.928 176.300 -0.281 0.000 1.066 157 M CA 1.228 56.229 55.300 -0.499 0.000 1.087 157 M CB -1.102 31.228 32.600 -0.450 0.000 1.406 157 M HN 0.137 nan 8.290 nan 0.000 0.459 158 Y N 0.577 120.703 120.300 -0.291 0.000 2.439 158 Y HA 0.127 4.672 4.550 -0.007 0.000 0.292 158 Y C 1.833 177.684 175.900 -0.081 0.000 1.130 158 Y CA 0.507 58.523 58.100 -0.140 0.000 1.254 158 Y CB -0.606 37.785 38.460 -0.115 0.000 1.000 158 Y HN 0.117 nan 8.280 nan 0.000 0.554 159 R N -0.079 119.913 120.500 -0.846 0.000 2.313 159 R HA 0.149 4.486 4.340 -0.004 0.000 0.199 159 R C -0.664 175.716 176.300 0.133 0.000 0.958 159 R CA 0.103 55.892 56.100 -0.518 0.000 1.047 159 R CB -0.127 29.737 30.300 -0.727 0.000 0.955 159 R HN 0.415 nan 8.270 nan 0.000 0.481 160 Y N 0.214 120.546 120.300 0.053 0.000 2.567 160 Y HA 0.373 4.918 4.550 -0.009 0.000 0.333 160 Y C -2.006 173.790 175.900 -0.173 0.000 1.106 160 Y CA -3.333 54.742 58.100 -0.041 0.000 1.157 160 Y CB 1.078 39.559 38.460 0.035 0.000 1.277 160 Y HN -0.203 nan 8.280 nan 0.000 0.490 161 P HA 0.032 nan 4.420 nan 0.000 0.273 161 P C -0.343 176.956 177.300 -0.002 0.000 1.250 161 P CA -0.114 62.880 63.100 -0.177 0.000 0.793 161 P CB 0.504 32.037 31.700 -0.279 0.000 1.011 162 N N -0.533 118.178 118.700 0.020 0.000 2.217 162 N HA 0.026 4.763 4.740 -0.004 0.000 0.239 162 N C -0.757 174.764 175.510 0.018 0.000 1.330 162 N CA -0.255 52.816 53.050 0.034 0.000 0.838 162 N CB 0.674 39.189 38.487 0.046 0.000 1.287 162 N HN 0.547 nan 8.380 nan 0.000 0.498 163 Q N -0.530 119.275 119.800 0.007 0.000 2.522 163 Q HA 0.593 4.930 4.340 -0.004 0.000 0.285 163 Q C -1.387 174.605 176.000 -0.013 0.000 0.982 163 Q CA -1.108 54.688 55.803 -0.011 0.000 0.805 163 Q CB 2.254 30.977 28.738 -0.025 0.000 1.457 163 Q HN -0.007 nan 8.270 nan 0.000 0.394 164 V N -1.722 118.179 119.914 -0.023 0.000 2.914 164 V HA 0.645 4.762 4.120 -0.004 0.000 0.314 164 V C -1.459 174.678 176.094 0.072 0.000 1.084 164 V CA -0.789 61.533 62.300 0.037 0.000 0.963 164 V CB 1.560 33.410 31.823 0.045 0.000 1.025 164 V HN 0.808 nan 8.190 nan 0.000 0.432 165 Y N 3.822 124.244 120.300 0.203 0.000 2.310 165 Y HA 0.773 5.323 4.550 -0.000 0.000 0.326 165 Y C 0.062 176.211 175.900 0.414 0.000 1.151 165 Y CA 0.298 58.580 58.100 0.303 0.000 1.195 165 Y CB 1.572 40.145 38.460 0.188 0.000 1.210 165 Y HN 0.900 nan 8.280 nan 0.000 0.483 166 Y N -0.921 119.561 120.300 0.302 0.000 2.713 166 Y HA 0.708 5.262 4.550 0.007 0.000 0.335 166 Y C -1.429 174.402 175.900 -0.115 0.000 1.222 166 Y CA -1.861 56.253 58.100 0.023 0.000 1.061 166 Y CB 1.176 39.580 38.460 -0.093 0.000 1.314 166 Y HN 0.403 nan 8.280 nan 0.000 0.453 167 R N 1.207 121.561 120.500 -0.243 0.000 2.598 167 R HA 0.483 4.820 4.340 -0.004 0.000 0.279 167 R C -2.832 173.630 176.300 0.269 0.000 0.984 167 R CA -2.083 53.890 56.100 -0.211 0.000 0.999 167 R CB 1.270 31.529 30.300 -0.069 0.000 1.114 167 R HN 0.401 nan 8.270 nan 0.000 0.493 168 P HA -0.171 nan 4.420 nan 0.000 0.261 168 P C 0.875 178.454 177.300 0.466 0.000 1.165 168 P CA 0.436 63.717 63.100 0.302 0.000 0.759 168 P CB 0.485 32.291 31.700 0.177 0.000 0.772 169 V N 3.459 123.610 119.914 0.395 0.000 2.546 169 V HA -0.303 3.814 4.120 -0.004 0.000 0.254 169 V C 1.554 177.700 176.094 0.086 0.000 1.076 169 V CA 2.797 65.158 62.300 0.101 0.000 1.087 169 V CB -1.118 30.518 31.823 -0.311 0.000 0.674 169 V HN 0.680 nan 8.190 nan 0.000 0.470 170 D N -0.615 119.730 120.400 -0.092 0.000 2.178 170 D HA -0.234 4.404 4.640 -0.004 0.000 0.202 170 D C 2.022 178.331 176.300 0.016 0.000 0.974 170 D CA 1.054 54.939 54.000 -0.192 0.000 0.841 170 D CB -0.566 39.991 40.800 -0.405 0.000 0.953 170 D HN 0.424 nan 8.370 nan 0.000 0.478 171 R N -0.837 119.729 120.500 0.110 0.000 2.395 171 R HA 0.022 4.360 4.340 -0.004 0.000 0.203 171 R C -0.312 175.897 176.300 -0.150 0.000 1.076 171 R CA 0.378 56.462 56.100 -0.027 0.000 1.059 171 R CB -0.325 29.908 30.300 -0.112 0.000 0.860 171 R HN 0.385 nan 8.270 nan 0.000 0.476 172 Y N -1.507 118.853 120.300 0.100 0.000 2.499 172 Y HA 0.073 4.624 4.550 0.001 0.000 0.347 172 Y C 1.422 177.378 175.900 0.093 0.000 0.987 172 Y CA -0.814 57.369 58.100 0.137 0.000 1.044 172 Y CB 1.891 40.520 38.460 0.282 0.000 1.245 172 Y HN -0.116 nan 8.280 nan 0.000 0.461 173 S N 0.609 116.434 115.700 0.209 0.000 2.387 173 S HA -0.044 4.423 4.470 -0.004 0.000 0.226 173 S C 0.352 175.034 174.600 0.136 0.000 1.026 173 S CA 0.944 59.218 58.200 0.125 0.000 0.972 173 S CB -0.302 62.942 63.200 0.074 0.000 0.814 173 S HN 0.820 nan 8.310 nan 0.000 0.477 174 N N -0.126 118.671 118.700 0.160 0.000 3.157 174 N HA 0.142 4.879 4.740 -0.004 0.000 0.291 174 N C 0.355 175.844 175.510 -0.036 0.000 1.515 174 N CA -0.716 52.389 53.050 0.091 0.000 0.807 174 N CB 1.098 39.603 38.487 0.031 0.000 1.672 174 N HN 0.138 nan 8.380 nan 0.000 0.592 175 Q N -0.160 119.448 119.800 -0.320 0.000 2.172 175 Q HA 0.010 4.347 4.340 -0.004 0.000 0.200 175 Q C 0.835 176.594 176.000 -0.402 0.000 0.964 175 Q CA 1.073 56.306 55.803 -0.949 0.000 0.855 175 Q CB -0.057 28.163 28.738 -0.865 0.000 0.918 175 Q HN 0.492 nan 8.270 nan 0.000 0.444 176 N N 0.607 119.210 118.700 -0.162 0.000 2.106 176 N HA -0.129 4.608 4.740 -0.004 0.000 0.188 176 N C 1.406 176.942 175.510 0.044 0.000 1.029 176 N CA 1.389 54.411 53.050 -0.046 0.000 0.848 176 N CB -0.271 38.203 38.487 -0.021 0.000 1.007 176 N HN 0.399 nan 8.380 nan 0.000 0.423 177 N N 0.644 119.404 118.700 0.099 0.000 2.025 177 N HA -0.174 4.563 4.740 -0.004 0.000 0.194 177 N C 1.765 177.433 175.510 0.263 0.000 1.044 177 N CA 0.946 54.137 53.050 0.234 0.000 0.851 177 N CB -0.335 38.367 38.487 0.358 0.000 1.036 177 N HN 0.099 nan 8.380 nan 0.000 0.422 178 F N 2.451 122.323 119.950 -0.130 0.000 2.015 178 F HA -0.304 4.218 4.527 -0.008 0.000 0.297 178 F C 2.300 177.937 175.800 -0.271 0.000 1.141 178 F CA 1.474 59.040 58.000 -0.723 0.000 1.192 178 F CB -0.742 37.895 39.000 -0.604 0.000 0.957 178 F HN -0.228 nan 8.300 nan 0.000 0.491 179 V N 0.715 120.652 119.914 0.038 0.000 2.317 179 V HA -0.419 3.698 4.120 -0.004 0.000 0.251 179 V C 2.592 178.657 176.094 -0.049 0.000 1.065 179 V CA 2.474 64.770 62.300 -0.007 0.000 1.049 179 V CB -1.160 30.675 31.823 0.019 0.000 0.651 179 V HN 0.602 nan 8.190 nan 0.000 0.450 180 H N -0.529 118.510 119.070 -0.052 0.000 2.387 180 H HA -0.186 4.367 4.556 -0.004 0.000 0.299 180 H C 2.197 177.518 175.328 -0.011 0.000 1.090 180 H CA 2.070 58.106 56.048 -0.020 0.000 1.332 180 H CB -0.026 29.744 29.762 0.012 0.000 1.386 180 H HN 0.455 nan 8.280 nan 0.000 0.516 181 D N -0.067 120.392 120.400 0.100 0.000 2.123 181 D HA -0.124 4.514 4.640 -0.004 0.000 0.200 181 D C 2.602 178.914 176.300 0.020 0.000 0.976 181 D CA 0.955 55.034 54.000 0.132 0.000 0.831 181 D CB -0.786 40.200 40.800 0.310 0.000 0.974 181 D HN 0.374 nan 8.370 nan 0.000 0.469 182 c N -0.352 118.168 118.600 -0.133 0.000 2.429 182 c HA -0.072 4.495 4.570 -0.004 0.000 0.277 182 c C 2.741 176.796 174.090 -0.058 0.000 1.262 182 c CA 0.778 57.038 56.329 -0.115 0.000 1.733 182 c CB -1.046 41.264 42.510 -0.333 0.000 2.010 182 c HN 0.146 nan 8.230 nan 0.000 0.483 183 V N 1.778 121.621 119.914 -0.118 0.000 2.223 183 V HA -0.185 3.932 4.120 -0.004 0.000 0.244 183 V C 2.296 178.309 176.094 -0.136 0.000 1.045 183 V CA 2.721 64.944 62.300 -0.129 0.000 1.000 183 V CB -0.951 30.766 31.823 -0.176 0.000 0.635 183 V HN 0.550 nan 8.190 nan 0.000 0.445 184 N N -0.026 118.561 118.700 -0.189 0.000 2.094 184 N HA -0.183 4.554 4.740 -0.004 0.000 0.191 184 N C 1.440 176.871 175.510 -0.132 0.000 1.023 184 N CA 1.603 54.554 53.050 -0.164 0.000 0.857 184 N CB -0.414 37.973 38.487 -0.167 0.000 1.013 184 N HN 0.358 nan 8.380 nan 0.000 0.426 185 I N 0.291 120.792 120.570 -0.115 0.000 2.163 185 I HA -0.174 3.993 4.170 -0.004 0.000 0.240 185 I C 2.133 178.181 176.117 -0.116 0.000 1.081 185 I CA 1.337 62.534 61.300 -0.172 0.000 1.353 185 I CB -0.978 36.900 38.000 -0.204 0.000 1.054 185 I HN 0.122 nan 8.210 nan 0.000 0.407 186 T N 0.228 114.788 114.554 0.010 0.000 2.595 186 T HA -0.152 4.195 4.350 -0.004 0.000 0.264 186 T C 2.111 176.821 174.700 0.017 0.000 1.058 186 T CA 1.943 64.104 62.100 0.101 0.000 1.166 186 T CB -0.492 68.438 68.868 0.104 0.000 0.863 186 T HN 0.074 nan 8.240 nan 0.000 0.415 187 V N 1.859 121.740 119.914 -0.055 0.000 2.231 187 V HA -0.278 3.840 4.120 -0.004 0.000 0.250 187 V C 2.480 178.518 176.094 -0.093 0.000 1.058 187 V CA 2.227 64.469 62.300 -0.097 0.000 1.022 187 V CB -0.680 31.057 31.823 -0.144 0.000 0.640 187 V HN 0.470 nan 8.190 nan 0.000 0.445 188 K N -0.657 119.675 120.400 -0.114 0.000 2.001 188 K HA -0.276 4.041 4.320 -0.004 0.000 0.214 188 K C 2.397 178.926 176.600 -0.119 0.000 1.050 188 K CA 1.949 58.163 56.287 -0.122 0.000 0.934 188 K CB -0.307 32.114 32.500 -0.131 0.000 0.718 188 K HN 0.346 nan 8.250 nan 0.000 0.443 189 Q N -0.037 119.675 119.800 -0.146 0.000 2.112 189 Q HA -0.244 4.093 4.340 -0.004 0.000 0.206 189 Q C 2.096 178.060 176.000 -0.060 0.000 0.987 189 Q CA 2.059 57.758 55.803 -0.173 0.000 0.858 189 Q CB -0.426 28.092 28.738 -0.367 0.000 0.905 189 Q HN 0.547 nan 8.270 nan 0.000 0.420 190 H N -0.020 118.994 119.070 -0.093 0.000 2.321 190 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 190 H C 2.060 177.336 175.328 -0.087 0.000 1.087 190 H CA 2.761 58.775 56.048 -0.057 0.000 1.319 190 H CB -0.139 29.572 29.762 -0.085 0.000 1.379 190 H HN 0.375 nan 8.280 nan 0.000 0.501 191 T N -1.407 113.006 114.554 -0.234 0.000 2.821 191 T HA -0.155 4.192 4.350 -0.004 0.000 0.267 191 T C 2.206 176.881 174.700 -0.042 0.000 1.046 191 T CA 1.721 63.682 62.100 -0.232 0.000 1.139 191 T CB -1.174 67.548 68.868 -0.243 0.000 0.871 191 T HN 0.311 nan 8.240 nan 0.000 0.454 192 V N 1.651 121.526 119.914 -0.064 0.000 2.548 192 V HA -0.071 4.046 4.120 -0.004 0.000 0.249 192 V C 2.657 178.733 176.094 -0.030 0.000 1.055 192 V CA 2.026 64.304 62.300 -0.035 0.000 1.065 192 V CB -1.750 30.040 31.823 -0.054 0.000 0.681 192 V HN 0.727 nan 8.190 nan 0.000 0.462 193 T N -1.034 113.490 114.554 -0.051 0.000 3.043 193 T HA -0.087 4.260 4.350 -0.004 0.000 0.263 193 T C 1.823 176.506 174.700 -0.028 0.000 1.094 193 T CA 1.554 63.635 62.100 -0.032 0.000 1.127 193 T CB -0.714 68.145 68.868 -0.015 0.000 0.905 193 T HN 0.747 nan 8.240 nan 0.000 0.490 194 T N 0.623 115.143 114.554 -0.056 0.000 2.976 194 T HA -0.057 4.290 4.350 -0.004 0.000 0.257 194 T C 2.283 177.001 174.700 0.030 0.000 1.051 194 T CA 1.270 63.358 62.100 -0.019 0.000 1.141 194 T CB -1.099 67.746 68.868 -0.039 0.000 0.881 194 T HN 0.556 nan 8.240 nan 0.000 0.461 195 T N 0.053 114.654 114.554 0.078 0.000 2.915 195 T HA -0.097 4.250 4.350 -0.004 0.000 0.269 195 T C 2.032 176.742 174.700 0.015 0.000 1.071 195 T CA 1.543 63.673 62.100 0.051 0.000 1.132 195 T CB -1.397 67.526 68.868 0.091 0.000 0.878 195 T HN 0.338 nan 8.240 nan 0.000 0.479 196 T N 1.752 116.313 114.554 0.012 0.000 2.788 196 T HA -0.024 4.323 4.350 -0.004 0.000 0.268 196 T C 1.850 176.551 174.700 0.001 0.000 1.044 196 T CA 1.323 63.425 62.100 0.004 0.000 1.139 196 T CB -0.192 68.676 68.868 0.001 0.000 0.867 196 T HN 0.550 nan 8.240 nan 0.000 0.454 197 K N -0.185 120.216 120.400 0.001 0.000 2.314 197 K HA 0.307 4.625 4.320 -0.004 0.000 0.198 197 K C 0.734 177.329 176.600 -0.008 0.000 1.045 197 K CA 0.331 56.619 56.287 0.001 0.000 0.988 197 K CB 0.736 33.240 32.500 0.007 0.000 0.783 197 K HN 0.317 nan 8.250 nan 0.000 0.484 198 G N 1.953 110.742 108.800 -0.018 0.000 2.344 198 G HA2 -0.047 3.910 3.960 -0.004 0.000 0.252 198 G HA3 -0.047 3.910 3.960 -0.004 0.000 0.252 198 G C -1.187 173.667 174.900 -0.077 0.000 1.415 198 G CA -0.704 44.374 45.100 -0.036 0.000 1.224 198 G HN 0.082 nan 8.290 nan 0.000 0.616 199 E N 0.524 120.655 120.200 -0.115 0.000 2.437 199 E HA 0.800 5.148 4.350 -0.004 0.000 0.253 199 E C -0.297 176.131 176.600 -0.286 0.000 0.905 199 E CA -0.850 55.390 56.400 -0.267 0.000 0.871 199 E CB 1.456 30.908 29.700 -0.413 0.000 1.649 199 E HN 0.420 nan 8.360 nan 0.000 0.422 200 N N 1.005 119.392 118.700 -0.521 0.000 3.261 200 N HA 0.117 4.854 4.740 -0.004 0.000 0.227 200 N C -1.816 173.452 175.510 -0.403 0.000 1.338 200 N CA -0.243 52.620 53.050 -0.313 0.000 0.833 200 N CB 0.093 38.482 38.487 -0.163 0.000 1.606 200 N HN 0.164 nan 8.380 nan 0.000 0.649 201 F N 2.221 122.200 119.950 0.047 0.000 2.371 201 F HA 0.265 4.789 4.527 -0.004 0.000 0.363 201 F C 1.600 177.426 175.800 0.043 0.000 1.122 201 F CA -0.212 57.829 58.000 0.068 0.000 1.129 201 F CB 1.199 40.237 39.000 0.062 0.000 1.173 201 F HN 0.203 nan 8.300 nan 0.000 0.489 202 T N -0.977 113.686 114.554 0.180 0.000 2.770 202 T HA 0.155 4.503 4.350 -0.004 0.000 0.281 202 T C 1.223 175.965 174.700 0.070 0.000 0.981 202 T CA -0.670 61.488 62.100 0.096 0.000 0.955 202 T CB 0.872 69.778 68.868 0.064 0.000 1.060 202 T HN 0.553 nan 8.240 nan 0.000 0.531 203 E N 0.334 120.545 120.200 0.017 0.000 2.160 203 E HA -0.111 4.236 4.350 -0.004 0.000 0.195 203 E C 2.241 178.808 176.600 -0.054 0.000 0.991 203 E CA 1.652 58.043 56.400 -0.015 0.000 0.810 203 E CB -0.598 29.087 29.700 -0.026 0.000 0.742 203 E HN 0.768 nan 8.360 nan 0.000 0.466 204 T N 1.345 115.845 114.554 -0.090 0.000 2.812 204 T HA -0.094 4.253 4.350 -0.004 0.000 0.264 204 T C 1.373 176.005 174.700 -0.113 0.000 1.042 204 T CA 0.998 62.983 62.100 -0.191 0.000 1.140 204 T CB -0.172 68.463 68.868 -0.387 0.000 0.870 204 T HN 0.053 nan 8.240 nan 0.000 0.445 205 D N 1.347 121.775 120.400 0.047 0.000 2.104 205 D HA -0.075 4.563 4.640 -0.004 0.000 0.194 205 D C 2.126 178.430 176.300 0.007 0.000 0.994 205 D CA 0.842 54.979 54.000 0.228 0.000 0.830 205 D CB -0.207 40.882 40.800 0.482 0.000 0.959 205 D HN 0.251 nan 8.370 nan 0.000 0.452 206 I N 1.149 121.719 120.570 -0.000 0.000 2.252 206 I HA -0.211 3.956 4.170 -0.004 0.000 0.245 206 I C 2.391 178.426 176.117 -0.136 0.000 1.102 206 I CA 0.914 62.161 61.300 -0.089 0.000 1.385 206 I CB -0.863 37.108 38.000 -0.048 0.000 1.064 206 I HN 0.075 nan 8.210 nan 0.000 0.414 207 K N 1.831 122.158 120.400 -0.122 0.000 1.978 207 K HA -0.184 4.134 4.320 -0.004 0.000 0.214 207 K C 2.152 178.649 176.600 -0.171 0.000 1.049 207 K CA 1.757 57.961 56.287 -0.139 0.000 0.939 207 K CB -0.273 32.133 32.500 -0.157 0.000 0.721 207 K HN 0.174 nan 8.250 nan 0.000 0.441 208 I N 0.991 121.428 120.570 -0.221 0.000 2.502 208 I HA -0.302 3.866 4.170 -0.004 0.000 0.258 208 I C 2.509 178.481 176.117 -0.241 0.000 1.172 208 I CA 1.065 62.242 61.300 -0.206 0.000 1.430 208 I CB -0.216 37.732 38.000 -0.087 0.000 1.086 208 I HN 0.391 nan 8.210 nan 0.000 0.440 209 M N -0.150 119.226 119.600 -0.373 0.000 2.134 209 M HA -0.124 4.353 4.480 -0.004 0.000 0.262 209 M C 2.301 178.460 176.300 -0.235 0.000 1.076 209 M CA 1.431 56.474 55.300 -0.428 0.000 1.143 209 M CB -0.424 31.874 32.600 -0.504 0.000 1.346 209 M HN 0.138 nan 8.290 nan 0.000 0.421 210 E N 0.356 120.447 120.200 -0.183 0.000 2.086 210 E HA -0.252 4.096 4.350 -0.004 0.000 0.205 210 E C 2.052 178.591 176.600 -0.102 0.000 1.027 210 E CA 1.309 57.630 56.400 -0.131 0.000 0.830 210 E CB -0.565 29.073 29.700 -0.104 0.000 0.751 210 E HN 0.373 nan 8.360 nan 0.000 0.456 211 R N 0.670 121.122 120.500 -0.080 0.000 2.113 211 R HA -0.135 4.202 4.340 -0.004 0.000 0.231 211 R C 2.622 178.873 176.300 -0.083 0.000 1.129 211 R CA 1.214 57.281 56.100 -0.055 0.000 0.915 211 R CB -1.161 29.148 30.300 0.015 0.000 0.837 211 R HN 0.121 nan 8.270 nan 0.000 0.430 212 V N 0.647 120.498 119.914 -0.104 0.000 2.231 212 V HA -0.268 3.849 4.120 -0.004 0.000 0.250 212 V C 2.597 178.661 176.094 -0.050 0.000 1.058 212 V CA 2.094 64.347 62.300 -0.078 0.000 1.022 212 V CB -0.717 31.099 31.823 -0.011 0.000 0.640 212 V HN 0.123 nan 8.190 nan 0.000 0.445 213 V N -0.343 119.527 119.914 -0.074 0.000 2.469 213 V HA -0.290 3.828 4.120 -0.004 0.000 0.251 213 V C 2.500 178.565 176.094 -0.049 0.000 1.064 213 V CA 2.295 64.556 62.300 -0.064 0.000 1.066 213 V CB -0.530 31.236 31.823 -0.095 0.000 0.667 213 V HN 0.677 nan 8.190 nan 0.000 0.461 214 E N -0.666 119.499 120.200 -0.058 0.000 2.072 214 E HA -0.241 4.106 4.350 -0.004 0.000 0.191 214 E C 2.313 178.897 176.600 -0.027 0.000 0.985 214 E CA 1.053 57.427 56.400 -0.044 0.000 0.801 214 E CB 0.046 29.717 29.700 -0.048 0.000 0.750 214 E HN 0.525 nan 8.360 nan 0.000 0.452 215 Q N -0.015 119.765 119.800 -0.034 0.000 2.084 215 Q HA -0.139 4.199 4.340 -0.004 0.000 0.202 215 Q C 2.198 178.194 176.000 -0.007 0.000 0.978 215 Q CA 1.380 57.167 55.803 -0.026 0.000 0.844 215 Q CB -0.319 28.393 28.738 -0.042 0.000 0.898 215 Q HN 0.447 nan 8.270 nan 0.000 0.426 216 M N -0.646 118.951 119.600 -0.005 0.000 2.117 216 M HA -0.186 4.291 4.480 -0.004 0.000 0.262 216 M C 2.485 178.798 176.300 0.021 0.000 1.065 216 M CA 1.148 56.451 55.300 0.005 0.000 1.114 216 M CB -0.513 32.088 32.600 0.003 0.000 1.361 216 M HN 0.199 nan 8.290 nan 0.000 0.408 217 c N 0.572 119.189 118.600 0.028 0.000 2.429 217 c HA -0.130 4.438 4.570 -0.004 0.000 0.277 217 c C 2.669 176.857 174.090 0.164 0.000 1.262 217 c CA 0.638 57.017 56.329 0.085 0.000 1.733 217 c CB -0.950 41.581 42.510 0.034 0.000 2.010 217 c HN 0.509 nan 8.230 nan 0.000 0.483 218 I N 0.502 121.125 120.570 0.089 0.000 2.226 218 I HA -0.196 3.971 4.170 -0.004 0.000 0.245 218 I C 2.499 178.670 176.117 0.090 0.000 1.100 218 I CA 1.657 63.007 61.300 0.084 0.000 1.374 218 I CB -0.800 37.214 38.000 0.023 0.000 1.057 218 I HN 0.324 nan 8.210 nan 0.000 0.413 219 T N -0.328 114.254 114.554 0.046 0.000 2.833 219 T HA -0.231 4.116 4.350 -0.004 0.000 0.269 219 T C 1.818 176.518 174.700 0.001 0.000 1.054 219 T CA 1.262 63.373 62.100 0.018 0.000 1.135 219 T CB -0.178 68.691 68.868 0.001 0.000 0.869 219 T HN 0.234 nan 8.240 nan 0.000 0.466 220 Q N 0.047 119.857 119.800 0.016 0.000 2.119 220 Q HA -0.063 4.274 4.340 -0.004 0.000 0.201 220 Q C 1.820 177.761 176.000 -0.098 0.000 0.972 220 Q CA 1.339 57.109 55.803 -0.055 0.000 0.847 220 Q CB -0.570 28.137 28.738 -0.051 0.000 0.903 220 Q HN 0.643 nan 8.270 nan 0.000 0.433 221 Y N 0.700 120.894 120.300 -0.176 0.000 2.181 221 Y HA -0.253 4.291 4.550 -0.010 0.000 0.288 221 Y C 2.076 177.807 175.900 -0.282 0.000 1.146 221 Y CA 2.176 60.009 58.100 -0.444 0.000 1.164 221 Y CB -0.080 38.167 38.460 -0.355 0.000 0.982 221 Y HN 0.233 nan 8.280 nan 0.000 0.515 222 Q N -0.332 119.422 119.800 -0.077 0.000 2.030 222 Q HA -0.247 4.091 4.340 -0.004 0.000 0.204 222 Q C 2.335 178.240 176.000 -0.158 0.000 0.986 222 Q CA 2.001 57.740 55.803 -0.107 0.000 0.843 222 Q CB -0.233 28.487 28.738 -0.031 0.000 0.904 222 Q HN 0.468 nan 8.270 nan 0.000 0.420 223 R N 0.431 120.852 120.500 -0.132 0.000 2.122 223 R HA -0.196 4.141 4.340 -0.004 0.000 0.236 223 R C 2.249 178.461 176.300 -0.148 0.000 1.129 223 R CA 1.646 57.672 56.100 -0.123 0.000 0.925 223 R CB -0.330 29.902 30.300 -0.113 0.000 0.850 223 R HN 0.251 nan 8.270 nan 0.000 0.431 224 E N 0.571 120.648 120.200 -0.204 0.000 2.038 224 E HA -0.186 4.161 4.350 -0.004 0.000 0.195 224 E C 2.167 178.696 176.600 -0.118 0.000 1.000 224 E CA 1.932 58.244 56.400 -0.147 0.000 0.803 224 E CB -0.511 29.080 29.700 -0.182 0.000 0.750 224 E HN 0.415 nan 8.360 nan 0.000 0.448 225 S N 0.966 116.466 115.700 -0.333 0.000 2.368 225 S HA -0.213 4.254 4.470 -0.004 0.000 0.225 225 S C 2.034 176.566 174.600 -0.114 0.000 1.030 225 S CA 1.204 59.233 58.200 -0.284 0.000 0.999 225 S CB -0.478 62.398 63.200 -0.541 0.000 0.844 225 S HN 0.208 nan 8.310 nan 0.000 0.459 226 Q N 0.798 120.520 119.800 -0.130 0.000 2.297 226 Q HA 0.022 4.360 4.340 -0.004 0.000 0.208 226 Q C 2.062 178.024 176.000 -0.064 0.000 0.981 226 Q CA 1.243 56.998 55.803 -0.080 0.000 0.876 226 Q CB -0.373 28.318 28.738 -0.078 0.000 0.921 226 Q HN 0.831 nan 8.270 nan 0.000 0.446 227 A N -1.234 121.540 122.820 -0.077 0.000 2.267 227 A HA 0.108 4.425 4.320 -0.004 0.000 0.213 227 A C 0.015 177.494 177.584 -0.175 0.000 1.192 227 A CA -0.096 51.868 52.037 -0.122 0.000 0.851 227 A CB 0.265 19.171 19.000 -0.158 0.000 0.881 227 A HN 0.172 nan 8.150 nan 0.000 0.494 228 Y N 0.000 120.251 120.300 -0.081 0.000 2.660 228 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 228 Y CA 0.000 58.062 58.100 -0.064 0.000 1.940 228 Y CB 0.000 38.412 38.460 -0.080 0.000 1.050 228 Y HN 0.000 nan 8.280 nan 0.000 0.758