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 1tpx_1_A DATA FIRST_RESID 127 DATA SEQUENCE GLGGYMLGSA MSRPLIHFGN DYEDRYYREN MYRYPNQVYY RPVDQYSNQN 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 3.963 3.960 0.005 0.000 0.244 127 G C 0.000 174.821 174.900 -0.132 0.000 0.946 127 G CA 0.000 45.049 45.100 -0.086 0.000 0.502 128 L N 2.524 123.676 121.223 -0.119 0.000 2.912 128 L HA 0.409 4.751 4.340 0.005 0.000 0.240 128 L C 1.275 178.223 176.870 0.129 0.000 1.262 128 L CA -0.087 54.683 54.840 -0.118 0.000 1.058 128 L CB 0.248 42.180 42.059 -0.211 0.000 1.383 128 L HN 0.444 nan 8.230 nan 0.000 0.512 129 G N -0.835 108.054 108.800 0.149 0.000 2.334 129 G HA2 0.346 4.309 3.960 0.005 0.000 0.261 129 G HA3 0.346 4.309 3.960 0.005 0.000 0.261 129 G C 1.091 176.095 174.900 0.173 0.000 1.257 129 G CA 0.498 45.679 45.100 0.135 0.000 0.935 129 G HN 0.486 nan 8.290 nan 0.000 0.480 130 G N 1.022 109.872 108.800 0.083 0.000 2.155 130 G HA2 -0.284 3.678 3.960 0.005 0.000 0.257 130 G HA3 -0.284 3.678 3.960 0.005 0.000 0.257 130 G C 0.107 174.942 174.900 -0.109 0.000 0.983 130 G CA 0.590 45.677 45.100 -0.021 0.000 0.676 130 G HN 0.746 nan 8.290 nan 0.000 0.528 131 Y N -0.893 119.395 120.300 -0.020 0.000 2.330 131 Y HA 0.758 5.309 4.550 0.002 0.000 0.336 131 Y C 0.623 176.484 175.900 -0.066 0.000 1.036 131 Y CA -0.851 57.230 58.100 -0.032 0.000 1.125 131 Y CB 1.578 40.070 38.460 0.053 0.000 1.194 131 Y HN 0.148 nan 8.280 nan 0.000 0.469 132 M N 3.227 122.685 119.600 -0.237 0.000 2.423 132 M HA 0.373 4.856 4.480 0.005 0.000 0.335 132 M C -1.327 174.769 176.300 -0.340 0.000 1.177 132 M CA -0.744 54.341 55.300 -0.359 0.000 1.038 132 M CB 1.188 33.387 32.600 -0.668 0.000 1.641 132 M HN 0.520 nan 8.290 nan 0.000 0.455 133 L N 2.670 123.769 121.223 -0.208 0.000 2.260 133 L HA 0.652 4.994 4.340 0.005 0.000 0.289 133 L C 0.204 177.073 176.870 -0.000 0.000 1.057 133 L CA 0.154 54.795 54.840 -0.331 0.000 0.811 133 L CB 0.355 42.207 42.059 -0.345 0.000 1.184 133 L HN 0.726 nan 8.230 nan 0.000 0.429 134 G N 3.014 111.914 108.800 0.167 0.000 2.606 134 G HA2 0.380 4.343 3.960 0.005 0.000 0.252 134 G HA3 0.380 4.343 3.960 0.005 0.000 0.252 134 G C -0.218 174.731 174.900 0.081 0.000 1.206 134 G CA -0.004 45.249 45.100 0.256 0.000 0.861 134 G HN 0.882 nan 8.290 nan 0.000 0.561 135 S N -0.123 115.619 115.700 0.070 0.000 2.593 135 S HA 0.548 5.020 4.470 0.005 0.000 0.269 135 S C 0.679 175.295 174.600 0.026 0.000 1.334 135 S CA -0.080 58.143 58.200 0.038 0.000 1.015 135 S CB 1.145 64.365 63.200 0.033 0.000 0.912 135 S HN 1.394 nan 8.310 nan 0.000 0.541 136 A N 2.811 125.645 122.820 0.022 0.000 2.483 136 A HA 0.534 4.856 4.320 0.005 0.000 0.238 136 A C 0.290 177.887 177.584 0.022 0.000 1.070 136 A CA -0.263 51.787 52.037 0.023 0.000 0.770 136 A CB -0.434 18.580 19.000 0.024 0.000 1.008 136 A HN 1.206 nan 8.150 nan 0.000 0.497 137 M N 0.019 119.634 119.600 0.024 0.000 2.664 137 M HA 0.597 5.079 4.480 0.005 0.000 0.279 137 M C -0.625 175.692 176.300 0.028 0.000 1.275 137 M CA -0.637 54.677 55.300 0.023 0.000 0.829 137 M CB 1.631 34.243 32.600 0.021 0.000 1.727 137 M HN 0.369 nan 8.290 nan 0.000 0.459 138 S N 1.429 117.145 115.700 0.025 0.000 2.533 138 S HA 0.286 4.759 4.470 0.005 0.000 0.282 138 S C -0.114 174.513 174.600 0.044 0.000 1.304 138 S CA -0.575 57.642 58.200 0.029 0.000 1.063 138 S CB 0.146 63.360 63.200 0.023 0.000 0.881 138 S HN 0.509 nan 8.310 nan 0.000 0.493 139 R N 2.748 123.281 120.500 0.055 0.000 2.489 139 R HA 0.139 4.482 4.340 0.005 0.000 0.287 139 R C -2.427 173.942 176.300 0.115 0.000 1.053 139 R CA -1.181 54.979 56.100 0.101 0.000 1.036 139 R CB -0.317 30.053 30.300 0.116 0.000 0.966 139 R HN 0.368 nan 8.270 nan 0.000 0.432 140 P HA 0.008 nan 4.420 nan 0.000 0.268 140 P C -0.504 176.858 177.300 0.103 0.000 1.204 140 P CA 0.026 63.167 63.100 0.069 0.000 0.768 140 P CB 0.530 32.242 31.700 0.019 0.000 0.842 141 L N 4.738 125.975 121.223 0.023 0.000 2.385 141 L HA 0.254 4.597 4.340 0.005 0.000 0.285 141 L C 0.234 176.929 176.870 -0.292 0.000 1.125 141 L CA -0.181 54.631 54.840 -0.047 0.000 0.890 141 L CB -0.323 41.684 42.059 -0.086 0.000 1.251 141 L HN 0.294 nan 8.230 nan 0.000 0.445 142 I N 3.236 123.591 120.570 -0.359 0.000 2.342 142 I HA 0.189 4.362 4.170 0.005 0.000 0.291 142 I C 0.203 175.815 176.117 -0.842 0.000 1.010 142 I CA -0.536 60.409 61.300 -0.591 0.000 1.308 142 I CB 0.716 38.306 38.000 -0.685 0.000 1.400 142 I HN 0.420 nan 8.210 nan 0.000 0.488 143 H N 6.344 125.110 119.070 -0.507 0.000 2.473 143 H HA 0.449 5.008 4.556 0.004 0.000 0.327 143 H C -0.975 173.992 175.328 -0.601 0.000 1.105 143 H CA -0.190 55.606 56.048 -0.420 0.000 1.280 143 H CB 1.337 31.002 29.762 -0.162 0.000 1.450 143 H HN 0.291 nan 8.280 nan 0.000 0.492 144 F N -0.473 119.573 119.950 0.160 0.000 2.532 144 F HA 0.299 4.831 4.527 0.009 0.000 0.321 144 F C 1.488 177.355 175.800 0.111 0.000 1.089 144 F CA -0.725 57.333 58.000 0.097 0.000 0.926 144 F CB 1.605 40.647 39.000 0.071 0.000 1.168 144 F HN 0.614 nan 8.300 nan 0.000 0.459 145 G N 1.572 110.521 108.800 0.248 0.000 2.453 145 G HA2 -0.195 3.768 3.960 0.005 0.000 0.215 145 G HA3 -0.195 3.768 3.960 0.005 0.000 0.215 145 G C 0.166 175.168 174.900 0.170 0.000 1.201 145 G CA -0.028 45.168 45.100 0.160 0.000 0.784 145 G HN 0.794 nan 8.290 nan 0.000 0.545 146 N N 1.569 120.376 118.700 0.179 0.000 2.374 146 N HA -0.003 4.740 4.740 0.005 0.000 0.269 146 N C -0.331 175.299 175.510 0.200 0.000 1.310 146 N CA 0.120 53.273 53.050 0.172 0.000 0.877 146 N CB 0.853 39.444 38.487 0.173 0.000 1.096 146 N HN 0.029 nan 8.380 nan 0.000 0.484 147 D N 0.847 121.353 120.400 0.176 0.000 2.403 147 D HA -0.176 4.467 4.640 0.005 0.000 0.227 147 D C 0.912 177.329 176.300 0.194 0.000 0.995 147 D CA 0.848 54.953 54.000 0.174 0.000 0.928 147 D CB -0.047 40.835 40.800 0.137 0.000 0.887 147 D HN 0.694 nan 8.370 nan 0.000 0.529 148 Y N 1.506 121.866 120.300 0.101 0.000 2.177 148 Y HA -0.030 4.524 4.550 0.007 0.000 0.291 148 Y C 2.105 178.075 175.900 0.118 0.000 1.117 148 Y CA 1.251 59.407 58.100 0.093 0.000 1.114 148 Y CB -0.138 38.349 38.460 0.046 0.000 1.017 148 Y HN -0.170 nan 8.280 nan 0.000 0.505 149 E N 0.114 120.187 120.200 -0.212 0.000 2.118 149 E HA -0.235 4.118 4.350 0.005 0.000 0.195 149 E C 1.632 178.195 176.600 -0.063 0.000 0.992 149 E CA 1.621 57.797 56.400 -0.375 0.000 0.804 149 E CB -0.156 29.244 29.700 -0.500 0.000 0.741 149 E HN 0.552 nan 8.360 nan 0.000 0.458 150 D N 0.169 120.685 120.400 0.192 0.000 2.078 150 D HA -0.141 4.502 4.640 0.005 0.000 0.193 150 D C 1.898 178.336 176.300 0.229 0.000 0.990 150 D CA 0.936 55.159 54.000 0.372 0.000 0.827 150 D CB -0.191 40.810 40.800 0.336 0.000 0.975 150 D HN -0.034 nan 8.370 nan 0.000 0.451 151 R N -1.015 119.558 120.500 0.121 0.000 2.170 151 R HA -0.200 4.142 4.340 0.005 0.000 0.242 151 R C 2.049 178.360 176.300 0.017 0.000 1.145 151 R CA 1.000 57.139 56.100 0.065 0.000 0.984 151 R CB -0.210 30.132 30.300 0.071 0.000 0.869 151 R HN 0.329 nan 8.270 nan 0.000 0.455 152 Y N -0.773 119.427 120.300 -0.167 0.000 2.269 152 Y HA -0.221 4.331 4.550 0.004 0.000 0.294 152 Y C 1.941 177.846 175.900 0.008 0.000 1.120 152 Y CA 1.425 59.418 58.100 -0.179 0.000 1.159 152 Y CB -0.391 37.803 38.460 -0.444 0.000 1.024 152 Y HN 0.090 nan 8.280 nan 0.000 0.532 153 Y N 1.220 121.614 120.300 0.156 0.000 2.181 153 Y HA -0.189 4.359 4.550 -0.004 0.000 0.288 153 Y C 2.288 178.225 175.900 0.062 0.000 1.146 153 Y CA 1.867 60.093 58.100 0.210 0.000 1.164 153 Y CB -0.575 38.104 38.460 0.364 0.000 0.982 153 Y HN 0.006 nan 8.280 nan 0.000 0.515 154 R N 0.308 120.743 120.500 -0.108 0.000 2.080 154 R HA -0.139 4.204 4.340 0.005 0.000 0.236 154 R C 1.900 178.068 176.300 -0.220 0.000 1.137 154 R CA 1.740 57.704 56.100 -0.226 0.000 0.943 154 R CB -0.335 29.926 30.300 -0.064 0.000 0.846 154 R HN 0.249 nan 8.270 nan 0.000 0.431 155 E N -0.013 120.080 120.200 -0.179 0.000 2.511 155 E HA -0.029 4.324 4.350 0.005 0.000 0.196 155 E C 0.373 176.869 176.600 -0.172 0.000 1.066 155 E CA 0.592 56.886 56.400 -0.176 0.000 0.871 155 E CB 0.003 29.609 29.700 -0.156 0.000 0.863 155 E HN 0.452 nan 8.360 nan 0.000 0.520 156 N N -0.155 118.362 118.700 -0.305 0.000 2.145 156 N HA 0.067 4.810 4.740 0.005 0.000 0.219 156 N C 1.664 176.707 175.510 -0.778 0.000 1.266 156 N CA 0.013 52.789 53.050 -0.457 0.000 0.902 156 N CB 0.329 38.395 38.487 -0.703 0.000 1.078 156 N HN 0.121 nan 8.380 nan 0.000 0.513 157 M N 0.325 119.589 119.600 -0.560 0.000 2.435 157 M HA -0.128 4.355 4.480 0.005 0.000 0.262 157 M C 1.754 177.864 176.300 -0.317 0.000 1.065 157 M CA 1.355 56.343 55.300 -0.519 0.000 1.076 157 M CB -1.094 31.225 32.600 -0.468 0.000 1.403 157 M HN 0.198 nan 8.290 nan 0.000 0.454 158 Y N 0.531 120.629 120.300 -0.337 0.000 2.509 158 Y HA 0.127 4.678 4.550 0.002 0.000 0.293 158 Y C 1.781 177.613 175.900 -0.113 0.000 1.133 158 Y CA 0.577 58.572 58.100 -0.175 0.000 1.283 158 Y CB -0.513 37.858 38.460 -0.147 0.000 1.001 158 Y HN 0.146 nan 8.280 nan 0.000 0.555 159 R N -0.297 119.665 120.500 -0.897 0.000 2.317 159 R HA 0.176 4.518 4.340 0.005 0.000 0.208 159 R C -0.563 175.817 176.300 0.134 0.000 0.914 159 R CA 0.004 55.772 56.100 -0.553 0.000 1.060 159 R CB 0.015 29.899 30.300 -0.693 0.000 1.015 159 R HN 0.397 nan 8.270 nan 0.000 0.498 160 Y N 0.560 120.863 120.300 0.004 0.000 2.568 160 Y HA 0.372 4.922 4.550 0.000 0.000 0.327 160 Y C -1.979 173.790 175.900 -0.219 0.000 1.163 160 Y CA -3.335 54.693 58.100 -0.121 0.000 1.219 160 Y CB 0.693 39.138 38.460 -0.026 0.000 1.308 160 Y HN -0.189 nan 8.280 nan 0.000 0.503 161 P HA 0.023 nan 4.420 nan 0.000 0.272 161 P C -0.341 176.964 177.300 0.008 0.000 1.240 161 P CA -0.141 62.872 63.100 -0.145 0.000 0.791 161 P CB 0.526 32.097 31.700 -0.215 0.000 0.978 162 N N 0.082 118.803 118.700 0.034 0.000 2.232 162 N HA 0.031 4.774 4.740 0.005 0.000 0.240 162 N C -0.668 174.862 175.510 0.034 0.000 1.307 162 N CA -0.257 52.819 53.050 0.044 0.000 0.859 162 N CB 0.597 39.114 38.487 0.050 0.000 1.260 162 N HN 0.582 nan 8.380 nan 0.000 0.501 163 Q N -0.715 119.100 119.800 0.026 0.000 2.578 163 Q HA 0.578 4.921 4.340 0.005 0.000 0.284 163 Q C -1.494 174.509 176.000 0.006 0.000 0.960 163 Q CA -1.065 54.746 55.803 0.014 0.000 0.809 163 Q CB 2.016 30.752 28.738 -0.004 0.000 1.462 163 Q HN -0.025 nan 8.270 nan 0.000 0.392 164 V N -2.026 117.896 119.914 0.015 0.000 3.141 164 V HA 0.673 4.796 4.120 0.005 0.000 0.312 164 V C -1.500 174.612 176.094 0.030 0.000 1.157 164 V CA -0.907 61.426 62.300 0.055 0.000 1.041 164 V CB 1.768 33.659 31.823 0.113 0.000 1.071 164 V HN 0.825 nan 8.190 nan 0.000 0.441 165 Y N 2.287 122.686 120.300 0.166 0.000 2.342 165 Y HA 0.793 5.349 4.550 0.009 0.000 0.334 165 Y C -0.187 175.895 175.900 0.303 0.000 1.067 165 Y CA -0.070 58.139 58.100 0.182 0.000 1.128 165 Y CB 1.731 40.221 38.460 0.049 0.000 1.200 165 Y HN 0.860 nan 8.280 nan 0.000 0.464 166 Y N -0.235 120.266 120.300 0.335 0.000 2.609 166 Y HA 0.729 5.288 4.550 0.014 0.000 0.336 166 Y C -1.263 174.647 175.900 0.017 0.000 1.129 166 Y CA -1.920 56.227 58.100 0.079 0.000 1.040 166 Y CB 1.228 39.636 38.460 -0.087 0.000 1.310 166 Y HN 0.418 nan 8.280 nan 0.000 0.460 167 R N 1.669 122.113 120.500 -0.093 0.000 2.486 167 R HA 0.445 4.788 4.340 0.005 0.000 0.286 167 R C -2.769 173.738 176.300 0.345 0.000 0.999 167 R CA -1.941 54.060 56.100 -0.165 0.000 0.993 167 R CB 0.943 31.050 30.300 -0.321 0.000 1.084 167 R HN 0.427 nan 8.270 nan 0.000 0.487 168 P HA -0.167 nan 4.420 nan 0.000 0.263 168 P C 0.890 178.467 177.300 0.462 0.000 1.168 168 P CA 0.394 63.717 63.100 0.371 0.000 0.759 168 P CB 0.489 32.315 31.700 0.209 0.000 0.782 169 V N 3.062 123.243 119.914 0.445 0.000 2.720 169 V HA -0.239 3.884 4.120 0.005 0.000 0.256 169 V C 1.348 177.510 176.094 0.113 0.000 1.082 169 V CA 2.549 65.022 62.300 0.289 0.000 1.101 169 V CB -1.185 30.486 31.823 -0.252 0.000 0.693 169 V HN 0.651 nan 8.190 nan 0.000 0.479 170 D N -1.397 119.006 120.400 0.005 0.000 2.378 170 D HA -0.164 4.478 4.640 0.005 0.000 0.227 170 D C 1.661 177.978 176.300 0.028 0.000 1.012 170 D CA 0.677 54.664 54.000 -0.022 0.000 0.905 170 D CB -0.267 40.577 40.800 0.072 0.000 0.895 170 D HN 0.551 nan 8.370 nan 0.000 0.532 171 Q N -1.045 118.774 119.800 0.031 0.000 2.247 171 Q HA 0.151 4.493 4.340 0.005 0.000 0.204 171 Q C -0.756 175.034 176.000 -0.350 0.000 0.872 171 Q CA -0.066 55.635 55.803 -0.171 0.000 0.951 171 Q CB 0.403 28.963 28.738 -0.296 0.000 1.099 171 Q HN 0.396 nan 8.270 nan 0.000 0.501 172 Y N -1.298 119.065 120.300 0.105 0.000 2.536 172 Y HA 0.123 4.678 4.550 0.008 0.000 0.347 172 Y C 1.156 177.106 175.900 0.084 0.000 1.000 172 Y CA -0.739 57.434 58.100 0.123 0.000 1.051 172 Y CB 1.647 40.249 38.460 0.237 0.000 1.259 172 Y HN -0.068 nan 8.280 nan 0.000 0.468 173 S N -0.104 115.732 115.700 0.226 0.000 2.439 173 S HA 0.076 4.548 4.470 0.005 0.000 0.224 173 S C 0.196 174.868 174.600 0.121 0.000 1.029 173 S CA 0.529 58.805 58.200 0.128 0.000 0.946 173 S CB -0.288 62.961 63.200 0.082 0.000 0.797 173 S HN 0.816 nan 8.310 nan 0.000 0.504 174 N N -0.293 118.488 118.700 0.135 0.000 3.157 174 N HA 0.165 4.908 4.740 0.005 0.000 0.291 174 N C 0.344 175.807 175.510 -0.079 0.000 1.515 174 N CA -0.710 52.368 53.050 0.047 0.000 0.807 174 N CB 1.119 39.605 38.487 -0.002 0.000 1.672 174 N HN 0.085 nan 8.380 nan 0.000 0.592 175 Q N 0.301 119.881 119.800 -0.367 0.000 2.083 175 Q HA -0.082 4.260 4.340 0.005 0.000 0.198 175 Q C 0.783 176.531 176.000 -0.420 0.000 0.969 175 Q CA 1.852 57.100 55.803 -0.925 0.000 0.838 175 Q CB -0.207 27.916 28.738 -1.026 0.000 0.900 175 Q HN 0.618 nan 8.270 nan 0.000 0.436 176 N N 0.321 118.891 118.700 -0.215 0.000 2.223 176 N HA -0.129 4.614 4.740 0.005 0.000 0.185 176 N C 1.220 176.710 175.510 -0.033 0.000 1.016 176 N CA 1.661 54.652 53.050 -0.099 0.000 0.863 176 N CB -0.052 38.396 38.487 -0.065 0.000 0.983 176 N HN 0.344 nan 8.380 nan 0.000 0.429 177 N N -0.504 118.190 118.700 -0.010 0.000 2.135 177 N HA -0.080 4.662 4.740 0.005 0.000 0.186 177 N C 1.434 176.882 175.510 -0.104 0.000 1.027 177 N CA 0.506 53.603 53.050 0.079 0.000 0.849 177 N CB -0.159 38.479 38.487 0.252 0.000 1.002 177 N HN 0.122 nan 8.380 nan 0.000 0.425 178 F N 2.270 121.844 119.950 -0.626 0.000 2.069 178 F HA -0.238 4.291 4.527 0.002 0.000 0.298 178 F C 2.103 177.633 175.800 -0.451 0.000 1.113 178 F CA 1.228 58.532 58.000 -1.159 0.000 1.214 178 F CB -0.414 38.200 39.000 -0.644 0.000 0.978 178 F HN -0.229 nan 8.300 nan 0.000 0.474 179 V N 0.637 120.549 119.914 -0.002 0.000 2.233 179 V HA -0.377 3.746 4.120 0.005 0.000 0.247 179 V C 2.579 178.656 176.094 -0.028 0.000 1.050 179 V CA 2.425 64.733 62.300 0.014 0.000 1.010 179 V CB -1.152 30.675 31.823 0.007 0.000 0.637 179 V HN 0.551 nan 8.190 nan 0.000 0.444 180 H N -0.175 118.850 119.070 -0.075 0.000 2.353 180 H HA -0.235 4.323 4.556 0.004 0.000 0.298 180 H C 2.251 177.562 175.328 -0.029 0.000 1.103 180 H CA 2.345 58.368 56.048 -0.041 0.000 1.293 180 H CB -0.160 29.592 29.762 -0.017 0.000 1.372 180 H HN 0.473 nan 8.280 nan 0.000 0.501 181 D N 0.082 120.529 120.400 0.078 0.000 2.117 181 D HA -0.141 4.502 4.640 0.005 0.000 0.197 181 D C 2.651 178.958 176.300 0.013 0.000 0.987 181 D CA 1.158 55.219 54.000 0.103 0.000 0.829 181 D CB -0.877 40.082 40.800 0.265 0.000 0.961 181 D HN 0.391 nan 8.370 nan 0.000 0.460 182 c N -0.532 118.005 118.600 -0.105 0.000 2.425 182 c HA -0.052 4.521 4.570 0.005 0.000 0.277 182 c C 2.790 176.850 174.090 -0.050 0.000 1.280 182 c CA 0.794 57.075 56.329 -0.080 0.000 1.744 182 c CB -1.066 41.305 42.510 -0.232 0.000 1.989 182 c HN 0.189 nan 8.230 nan 0.000 0.491 183 V N 2.087 121.941 119.914 -0.100 0.000 2.307 183 V HA -0.168 3.955 4.120 0.005 0.000 0.245 183 V C 2.434 178.441 176.094 -0.145 0.000 1.045 183 V CA 2.407 64.637 62.300 -0.116 0.000 1.024 183 V CB -0.772 30.965 31.823 -0.143 0.000 0.651 183 V HN 0.571 nan 8.190 nan 0.000 0.449 184 N N -0.024 118.553 118.700 -0.204 0.000 2.120 184 N HA -0.131 4.611 4.740 0.005 0.000 0.188 184 N C 1.656 177.068 175.510 -0.164 0.000 1.024 184 N CA 1.475 54.409 53.050 -0.194 0.000 0.852 184 N CB -0.320 38.034 38.487 -0.222 0.000 1.003 184 N HN 0.323 nan 8.380 nan 0.000 0.424 185 I N 1.357 121.824 120.570 -0.171 0.000 2.163 185 I HA -0.178 3.995 4.170 0.005 0.000 0.240 185 I C 2.175 178.192 176.117 -0.168 0.000 1.081 185 I CA 1.279 62.423 61.300 -0.260 0.000 1.353 185 I CB -0.995 36.725 38.000 -0.466 0.000 1.054 185 I HN 0.097 nan 8.210 nan 0.000 0.407 186 T N -0.050 114.490 114.554 -0.024 0.000 2.720 186 T HA -0.157 4.196 4.350 0.005 0.000 0.268 186 T C 2.095 176.803 174.700 0.013 0.000 1.037 186 T CA 1.675 63.833 62.100 0.097 0.000 1.144 186 T CB -0.511 68.417 68.868 0.101 0.000 0.864 186 T HN 0.113 nan 8.240 nan 0.000 0.444 187 V N 1.269 121.143 119.914 -0.067 0.000 2.295 187 V HA -0.166 3.957 4.120 0.005 0.000 0.246 187 V C 2.571 178.605 176.094 -0.099 0.000 1.049 187 V CA 1.543 63.778 62.300 -0.108 0.000 1.024 187 V CB -0.473 31.261 31.823 -0.149 0.000 0.648 187 V HN 0.428 nan 8.190 nan 0.000 0.447 188 K N -0.690 119.640 120.400 -0.116 0.000 2.009 188 K HA -0.218 4.105 4.320 0.005 0.000 0.210 188 K C 2.406 178.941 176.600 -0.109 0.000 1.049 188 K CA 1.472 57.688 56.287 -0.120 0.000 0.929 188 K CB -0.253 32.162 32.500 -0.141 0.000 0.714 188 K HN 0.323 nan 8.250 nan 0.000 0.440 189 Q N 0.030 119.750 119.800 -0.133 0.000 2.096 189 Q HA -0.211 4.132 4.340 0.005 0.000 0.204 189 Q C 2.024 178.009 176.000 -0.025 0.000 0.982 189 Q CA 1.704 57.426 55.803 -0.134 0.000 0.850 189 Q CB -0.369 28.211 28.738 -0.262 0.000 0.901 189 Q HN 0.455 nan 8.270 nan 0.000 0.422 190 H N -0.150 118.879 119.070 -0.068 0.000 2.321 190 H HA -0.092 4.469 4.556 0.008 0.000 0.300 190 H C 2.035 177.323 175.328 -0.067 0.000 1.087 190 H CA 2.689 58.711 56.048 -0.044 0.000 1.319 190 H CB -0.010 29.706 29.762 -0.077 0.000 1.379 190 H HN 0.362 nan 8.280 nan 0.000 0.501 191 T N -1.573 112.889 114.554 -0.153 0.000 2.904 191 T HA -0.127 4.226 4.350 0.005 0.000 0.267 191 T C 2.187 176.893 174.700 0.012 0.000 1.059 191 T CA 1.338 63.356 62.100 -0.137 0.000 1.137 191 T CB -1.030 67.712 68.868 -0.210 0.000 0.879 191 T HN 0.298 nan 8.240 nan 0.000 0.467 192 V N 1.993 121.887 119.914 -0.034 0.000 2.379 192 V HA -0.088 4.034 4.120 0.005 0.000 0.245 192 V C 2.723 178.806 176.094 -0.019 0.000 1.044 192 V CA 2.283 64.573 62.300 -0.017 0.000 1.036 192 V CB -1.662 30.136 31.823 -0.041 0.000 0.664 192 V HN 0.710 nan 8.190 nan 0.000 0.453 193 T N -0.411 114.117 114.554 -0.042 0.000 2.904 193 T HA -0.171 4.182 4.350 0.005 0.000 0.267 193 T C 1.970 176.647 174.700 -0.039 0.000 1.059 193 T CA 2.126 64.205 62.100 -0.035 0.000 1.137 193 T CB -1.210 67.643 68.868 -0.025 0.000 0.879 193 T HN 0.792 nan 8.240 nan 0.000 0.467 194 T N 0.878 115.389 114.554 -0.071 0.000 2.896 194 T HA -0.088 4.265 4.350 0.005 0.000 0.263 194 T C 2.247 176.958 174.700 0.018 0.000 1.050 194 T CA 1.472 63.547 62.100 -0.041 0.000 1.140 194 T CB -1.297 67.525 68.868 -0.078 0.000 0.877 194 T HN 0.598 nan 8.240 nan 0.000 0.457 195 T N -0.379 114.222 114.554 0.078 0.000 3.051 195 T HA -0.048 4.304 4.350 0.005 0.000 0.269 195 T C 1.917 176.623 174.700 0.009 0.000 1.127 195 T CA 1.291 63.416 62.100 0.043 0.000 1.107 195 T CB -1.162 67.759 68.868 0.088 0.000 0.898 195 T HN 0.374 nan 8.240 nan 0.000 0.517 196 T N 1.817 116.375 114.554 0.006 0.000 2.821 196 T HA 0.037 4.390 4.350 0.005 0.000 0.267 196 T C 1.785 176.481 174.700 -0.006 0.000 1.046 196 T CA 1.017 63.116 62.100 -0.002 0.000 1.139 196 T CB -0.132 68.734 68.868 -0.004 0.000 0.871 196 T HN 0.511 nan 8.240 nan 0.000 0.454 197 K N 0.202 120.596 120.400 -0.010 0.000 2.400 197 K HA 0.333 4.655 4.320 0.005 0.000 0.194 197 K C 0.573 177.162 176.600 -0.019 0.000 1.033 197 K CA 0.128 56.409 56.287 -0.011 0.000 1.021 197 K CB 0.726 33.221 32.500 -0.008 0.000 0.808 197 K HN 0.336 nan 8.250 nan 0.000 0.505 198 G N 2.110 110.892 108.800 -0.029 0.000 3.152 198 G HA2 -0.030 3.933 3.960 0.005 0.000 0.666 198 G HA3 -0.030 3.933 3.960 0.005 0.000 0.666 198 G C -1.261 173.587 174.900 -0.087 0.000 1.205 198 G CA -0.720 44.352 45.100 -0.045 0.000 1.178 198 G HN 0.079 nan 8.290 nan 0.000 0.510 199 E N 0.708 120.831 120.200 -0.127 0.000 2.449 199 E HA 0.735 5.088 4.350 0.005 0.000 0.278 199 E C -1.015 175.398 176.600 -0.313 0.000 1.059 199 E CA -0.784 55.451 56.400 -0.274 0.000 0.854 199 E CB 1.400 30.883 29.700 -0.362 0.000 1.465 199 E HN 0.599 nan 8.360 nan 0.000 0.462 200 N N 1.694 120.075 118.700 -0.532 0.000 2.616 200 N HA 0.270 5.012 4.740 0.005 0.000 0.281 200 N C -1.765 173.486 175.510 -0.430 0.000 1.145 200 N CA -0.325 52.524 53.050 -0.335 0.000 0.919 200 N CB 0.410 38.804 38.487 -0.155 0.000 1.509 200 N HN 0.181 nan 8.380 nan 0.000 0.537 201 F N 2.380 122.367 119.950 0.062 0.000 2.332 201 F HA 0.271 4.801 4.527 0.005 0.000 0.368 201 F C 1.539 177.376 175.800 0.062 0.000 1.110 201 F CA -0.363 57.688 58.000 0.084 0.000 1.087 201 F CB 1.305 40.351 39.000 0.077 0.000 1.235 201 F HN 0.290 nan 8.300 nan 0.000 0.470 202 T N -1.279 113.404 114.554 0.215 0.000 2.889 202 T HA 0.150 4.503 4.350 0.005 0.000 0.340 202 T C 1.225 175.987 174.700 0.103 0.000 1.145 202 T CA -0.395 61.782 62.100 0.128 0.000 0.986 202 T CB 0.688 69.615 68.868 0.098 0.000 1.461 202 T HN 0.440 nan 8.240 nan 0.000 0.541 203 E N 0.131 120.362 120.200 0.051 0.000 2.158 203 E HA -0.019 4.334 4.350 0.005 0.000 0.191 203 E C 2.408 179.008 176.600 0.001 0.000 0.982 203 E CA 1.150 57.562 56.400 0.020 0.000 0.823 203 E CB -0.838 28.863 29.700 0.002 0.000 0.766 203 E HN 0.725 nan 8.360 nan 0.000 0.468 204 T N 1.703 116.250 114.554 -0.011 0.000 2.770 204 T HA -0.096 4.257 4.350 0.005 0.000 0.263 204 T C 1.358 176.072 174.700 0.023 0.000 1.039 204 T CA 1.120 63.180 62.100 -0.066 0.000 1.142 204 T CB -0.159 68.582 68.868 -0.212 0.000 0.868 204 T HN 0.067 nan 8.240 nan 0.000 0.435 205 D N 1.152 121.645 120.400 0.155 0.000 2.123 205 D HA -0.066 4.577 4.640 0.005 0.000 0.196 205 D C 2.114 178.421 176.300 0.012 0.000 0.992 205 D CA 0.842 54.999 54.000 0.261 0.000 0.833 205 D CB -0.138 40.956 40.800 0.490 0.000 0.954 205 D HN 0.250 nan 8.370 nan 0.000 0.455 206 I N 1.287 121.869 120.570 0.021 0.000 2.252 206 I HA -0.191 3.982 4.170 0.005 0.000 0.245 206 I C 2.398 178.456 176.117 -0.099 0.000 1.102 206 I CA 0.800 62.059 61.300 -0.068 0.000 1.385 206 I CB -0.933 37.051 38.000 -0.027 0.000 1.064 206 I HN 0.048 nan 8.210 nan 0.000 0.414 207 K N 1.640 122.002 120.400 -0.063 0.000 2.000 207 K HA -0.226 4.097 4.320 0.005 0.000 0.218 207 K C 2.195 178.749 176.600 -0.077 0.000 1.053 207 K CA 2.012 58.262 56.287 -0.062 0.000 0.946 207 K CB -0.265 32.197 32.500 -0.062 0.000 0.723 207 K HN 0.186 nan 8.250 nan 0.000 0.446 208 I N 0.857 121.373 120.570 -0.090 0.000 2.163 208 I HA -0.336 3.837 4.170 0.005 0.000 0.243 208 I C 2.755 178.741 176.117 -0.218 0.000 1.085 208 I CA 1.446 62.695 61.300 -0.085 0.000 1.347 208 I CB -0.267 37.750 38.000 0.028 0.000 1.044 208 I HN 0.351 nan 8.210 nan 0.000 0.408 209 M N 0.122 119.475 119.600 -0.412 0.000 2.073 209 M HA -0.272 4.211 4.480 0.005 0.000 0.258 209 M C 2.258 178.415 176.300 -0.239 0.000 1.070 209 M CA 1.993 57.021 55.300 -0.452 0.000 1.103 209 M CB -0.580 31.714 32.600 -0.511 0.000 1.321 209 M HN 0.235 nan 8.290 nan 0.000 0.405 210 E N -0.580 119.511 120.200 -0.182 0.000 2.118 210 E HA -0.244 4.109 4.350 0.005 0.000 0.195 210 E C 1.997 178.538 176.600 -0.098 0.000 0.992 210 E CA 1.111 57.434 56.400 -0.129 0.000 0.804 210 E CB -0.137 29.501 29.700 -0.104 0.000 0.741 210 E HN 0.320 nan 8.360 nan 0.000 0.458 211 R N 0.848 121.294 120.500 -0.091 0.000 2.062 211 R HA -0.110 4.233 4.340 0.005 0.000 0.231 211 R C 2.283 178.527 176.300 -0.093 0.000 1.136 211 R CA 1.195 57.249 56.100 -0.076 0.000 0.948 211 R CB -0.782 29.488 30.300 -0.050 0.000 0.845 211 R HN 0.111 nan 8.270 nan 0.000 0.430 212 V N -0.283 119.567 119.914 -0.107 0.000 2.295 212 V HA -0.172 3.951 4.120 0.005 0.000 0.246 212 V C 1.998 178.072 176.094 -0.034 0.000 1.049 212 V CA 2.095 64.357 62.300 -0.063 0.000 1.024 212 V CB -0.217 31.622 31.823 0.027 0.000 0.648 212 V HN 0.278 nan 8.190 nan 0.000 0.447 213 V N 0.340 120.219 119.914 -0.059 0.000 2.392 213 V HA -0.283 3.840 4.120 0.005 0.000 0.249 213 V C 2.518 178.595 176.094 -0.028 0.000 1.059 213 V CA 2.494 64.767 62.300 -0.046 0.000 1.051 213 V CB -0.741 31.033 31.823 -0.082 0.000 0.658 213 V HN 0.747 nan 8.190 nan 0.000 0.455 214 E N -0.451 119.723 120.200 -0.042 0.000 2.051 214 E HA -0.266 4.087 4.350 0.005 0.000 0.192 214 E C 2.343 178.936 176.600 -0.011 0.000 0.991 214 E CA 1.320 57.703 56.400 -0.029 0.000 0.799 214 E CB -0.022 29.654 29.700 -0.040 0.000 0.748 214 E HN 0.537 nan 8.360 nan 0.000 0.449 215 Q N -0.070 119.717 119.800 -0.021 0.000 2.096 215 Q HA -0.166 4.177 4.340 0.005 0.000 0.204 215 Q C 2.214 178.221 176.000 0.013 0.000 0.982 215 Q CA 1.515 57.311 55.803 -0.012 0.000 0.850 215 Q CB -0.319 28.403 28.738 -0.027 0.000 0.901 215 Q HN 0.468 nan 8.270 nan 0.000 0.422 216 M N -0.755 118.856 119.600 0.019 0.000 2.175 216 M HA -0.161 4.321 4.480 0.005 0.000 0.264 216 M C 2.400 178.738 176.300 0.063 0.000 1.063 216 M CA 0.928 56.249 55.300 0.036 0.000 1.119 216 M CB -0.283 32.338 32.600 0.035 0.000 1.377 216 M HN 0.200 nan 8.290 nan 0.000 0.415 217 c N 0.281 118.925 118.600 0.073 0.000 2.440 217 c HA -0.067 4.506 4.570 0.005 0.000 0.278 217 c C 2.599 176.814 174.090 0.208 0.000 1.295 217 c CA 0.498 56.918 56.329 0.151 0.000 1.738 217 c CB -0.811 41.758 42.510 0.098 0.000 1.987 217 c HN 0.507 nan 8.230 nan 0.000 0.492 218 I N 0.547 121.180 120.570 0.104 0.000 2.315 218 I HA -0.171 4.002 4.170 0.005 0.000 0.248 218 I C 2.470 178.639 176.117 0.086 0.000 1.117 218 I CA 1.467 62.813 61.300 0.076 0.000 1.404 218 I CB -0.589 37.418 38.000 0.012 0.000 1.071 218 I HN 0.329 nan 8.210 nan 0.000 0.419 219 T N -0.426 114.161 114.554 0.056 0.000 2.857 219 T HA -0.211 4.142 4.350 0.005 0.000 0.266 219 T C 1.825 176.526 174.700 0.002 0.000 1.048 219 T CA 1.138 63.252 62.100 0.024 0.000 1.139 219 T CB -0.157 68.720 68.868 0.016 0.000 0.874 219 T HN 0.198 nan 8.240 nan 0.000 0.455 220 Q N 0.122 119.943 119.800 0.035 0.000 2.170 220 Q HA -0.088 4.255 4.340 0.005 0.000 0.203 220 Q C 1.788 177.701 176.000 -0.145 0.000 0.976 220 Q CA 1.360 57.145 55.803 -0.029 0.000 0.858 220 Q CB -0.518 28.251 28.738 0.053 0.000 0.907 220 Q HN 0.699 nan 8.270 nan 0.000 0.433 221 Y N 0.388 120.523 120.300 -0.275 0.000 2.163 221 Y HA -0.200 4.349 4.550 -0.002 0.000 0.288 221 Y C 2.040 177.690 175.900 -0.415 0.000 1.136 221 Y CA 2.067 59.755 58.100 -0.686 0.000 1.147 221 Y CB -0.126 37.977 38.460 -0.594 0.000 0.987 221 Y HN 0.183 nan 8.280 nan 0.000 0.509 222 Q N -0.036 119.666 119.800 -0.163 0.000 2.045 222 Q HA -0.269 4.074 4.340 0.005 0.000 0.206 222 Q C 2.353 178.217 176.000 -0.228 0.000 0.991 222 Q CA 2.145 57.843 55.803 -0.175 0.000 0.851 222 Q CB -0.271 28.436 28.738 -0.052 0.000 0.911 222 Q HN 0.486 nan 8.270 nan 0.000 0.418 223 R N 0.322 120.715 120.500 -0.178 0.000 2.094 223 R HA -0.180 4.163 4.340 0.005 0.000 0.239 223 R C 2.245 178.444 176.300 -0.168 0.000 1.137 223 R CA 1.493 57.507 56.100 -0.144 0.000 0.943 223 R CB -0.213 30.015 30.300 -0.119 0.000 0.850 223 R HN 0.250 nan 8.270 nan 0.000 0.433 224 E N 0.430 120.468 120.200 -0.269 0.000 2.058 224 E HA -0.178 4.174 4.350 0.005 0.000 0.194 224 E C 2.065 178.574 176.600 -0.153 0.000 0.997 224 E CA 1.948 58.230 56.400 -0.197 0.000 0.801 224 E CB -0.459 29.039 29.700 -0.336 0.000 0.746 224 E HN 0.391 nan 8.360 nan 0.000 0.450 225 S N 0.297 115.733 115.700 -0.440 0.000 2.447 225 S HA -0.117 4.356 4.470 0.005 0.000 0.233 225 S C 1.919 176.434 174.600 -0.142 0.000 1.006 225 S CA 0.813 58.782 58.200 -0.386 0.000 0.957 225 S CB -0.110 62.719 63.200 -0.619 0.000 0.773 225 S HN 0.207 nan 8.310 nan 0.000 0.507 226 Q N 0.744 120.472 119.800 -0.121 0.000 2.137 226 Q HA 0.236 4.579 4.340 0.005 0.000 0.198 226 Q C 2.222 178.217 176.000 -0.009 0.000 0.960 226 Q CA 1.139 56.906 55.803 -0.059 0.000 0.847 226 Q CB -0.310 28.389 28.738 -0.066 0.000 0.915 226 Q HN 0.765 nan 8.270 nan 0.000 0.448 227 A N -0.659 122.168 122.820 0.011 0.000 2.238 227 A HA 0.039 4.361 4.320 0.005 0.000 0.208 227 A C 0.119 177.705 177.584 0.004 0.000 1.177 227 A CA 0.079 52.120 52.037 0.006 0.000 0.804 227 A CB -0.111 18.886 19.000 -0.006 0.000 0.823 227 A HN 0.217 nan 8.150 nan 0.000 0.482 228 Y N 0.000 120.255 120.300 -0.076 0.000 2.660 228 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 228 Y CA 0.000 58.065 58.100 -0.058 0.000 1.940 228 Y CB 0.000 38.414 38.460 -0.076 0.000 1.050 228 Y HN 0.000 nan 8.280 nan 0.000 0.758