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 3hj5_1_B DATA FIRST_RESID 126 DATA SEQUENCE GGYVLGSAMS RPIIHFGSDY EDRYYRENMH RYPNQVYYRP MDEYSNQNNF DATA SEQUENCE VHDCVNITIK QHTVTTTTKG ENFTETDVKM MERVVEQMCI TQYERESQAY DATA SEQUENCE YQ 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 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 126 G C 0.000 174.855 174.900 -0.075 0.000 0.946 126 G CA 0.000 45.151 45.100 0.085 0.000 0.502 127 G N -0.551 108.198 108.800 -0.085 0.000 2.279 127 G HA2 -0.261 3.702 3.960 0.005 0.000 0.223 127 G HA3 -0.261 3.702 3.960 0.005 0.000 0.223 127 G C 0.500 175.273 174.900 -0.213 0.000 1.015 127 G CA 0.177 45.155 45.100 -0.204 0.000 0.621 127 G HN 0.730 nan 8.290 nan 0.000 0.506 128 Y N 0.268 120.546 120.300 -0.036 0.000 2.330 128 Y HA 0.533 5.091 4.550 0.013 0.000 0.341 128 Y C 0.881 176.745 175.900 -0.059 0.000 1.278 128 Y CA -0.307 57.759 58.100 -0.056 0.000 1.453 128 Y CB 0.935 39.392 38.460 -0.006 0.000 1.342 128 Y HN 0.109 nan 8.280 nan 0.000 0.590 129 V N 2.691 122.561 119.914 -0.074 0.000 2.638 129 V HA 0.231 4.354 4.120 0.005 0.000 0.306 129 V C -0.806 175.120 176.094 -0.281 0.000 1.052 129 V CA -1.101 61.109 62.300 -0.149 0.000 0.885 129 V CB 1.983 33.670 31.823 -0.227 0.000 0.999 129 V HN 0.604 nan 8.190 nan 0.000 0.424 130 L N 4.953 126.010 121.223 -0.277 0.000 2.418 130 L HA 0.647 4.990 4.340 0.005 0.000 0.274 130 L C 0.894 177.658 176.870 -0.177 0.000 1.135 130 L CA 0.741 55.241 54.840 -0.566 0.000 0.870 130 L CB 0.505 41.949 42.059 -1.024 0.000 1.154 130 L HN 0.769 nan 8.230 nan 0.000 0.462 131 G N 3.057 111.877 108.800 0.034 0.000 2.535 131 G HA2 0.415 4.377 3.960 0.005 0.000 0.282 131 G HA3 0.415 4.377 3.960 0.005 0.000 0.282 131 G C -0.361 174.560 174.900 0.034 0.000 1.350 131 G CA -0.057 45.145 45.100 0.171 0.000 1.039 131 G HN 0.812 nan 8.290 nan 0.000 0.509 132 S N -1.340 114.387 115.700 0.045 0.000 2.681 132 S HA 0.624 5.097 4.470 0.005 0.000 0.270 132 S C 0.310 174.915 174.600 0.009 0.000 1.209 132 S CA -0.059 58.150 58.200 0.015 0.000 0.988 132 S CB 1.372 64.583 63.200 0.019 0.000 1.006 132 S HN 1.316 nan 8.310 nan 0.000 0.558 133 A N 1.418 124.241 122.820 0.006 0.000 2.444 133 A HA 0.498 4.821 4.320 0.005 0.000 0.273 133 A C 0.060 177.651 177.584 0.012 0.000 1.136 133 A CA -0.420 51.623 52.037 0.009 0.000 0.799 133 A CB -0.781 18.225 19.000 0.010 0.000 1.081 133 A HN 0.741 nan 8.150 nan 0.000 0.509 134 M N 1.771 121.379 119.600 0.014 0.000 2.163 134 M HA 0.237 4.720 4.480 0.005 0.000 0.305 134 M C 0.854 177.166 176.300 0.021 0.000 1.166 134 M CA 0.578 55.887 55.300 0.015 0.000 1.132 134 M CB 0.857 33.467 32.600 0.016 0.000 1.413 134 M HN 0.636 nan 8.290 nan 0.000 0.478 135 S N 1.464 117.176 115.700 0.020 0.000 2.528 135 S HA 0.323 4.796 4.470 0.005 0.000 0.277 135 S C -0.125 174.500 174.600 0.040 0.000 1.297 135 S CA -0.716 57.499 58.200 0.026 0.000 1.052 135 S CB 0.159 63.371 63.200 0.020 0.000 0.917 135 S HN 0.425 nan 8.310 nan 0.000 0.492 136 R N 3.215 123.747 120.500 0.053 0.000 2.442 136 R HA 0.245 4.588 4.340 0.005 0.000 0.291 136 R C -2.016 174.345 176.300 0.103 0.000 1.069 136 R CA -1.130 55.025 56.100 0.091 0.000 1.022 136 R CB -0.085 30.272 30.300 0.094 0.000 0.976 136 R HN 0.499 nan 8.270 nan 0.000 0.443 137 P HA 0.208 nan 4.420 nan 0.000 0.279 137 P C -0.369 177.006 177.300 0.125 0.000 1.252 137 P CA -0.405 62.743 63.100 0.080 0.000 0.811 137 P CB 0.843 32.557 31.700 0.025 0.000 1.035 138 I N 2.235 122.821 120.570 0.027 0.000 2.308 138 I HA 0.209 4.382 4.170 0.005 0.000 0.293 138 I C 0.370 176.361 176.117 -0.211 0.000 1.078 138 I CA -0.155 61.125 61.300 -0.034 0.000 1.292 138 I CB -0.112 37.830 38.000 -0.097 0.000 1.423 138 I HN 0.103 nan 8.210 nan 0.000 0.493 139 I N 6.120 126.550 120.570 -0.233 0.000 2.330 139 I HA 0.205 4.378 4.170 0.005 0.000 0.289 139 I C -0.148 175.723 176.117 -0.410 0.000 1.001 139 I CA -0.634 60.388 61.300 -0.463 0.000 1.193 139 I CB 0.669 38.192 38.000 -0.795 0.000 1.345 139 I HN 0.430 nan 8.210 nan 0.000 0.461 140 H N 7.260 126.236 119.070 -0.157 0.000 2.969 140 H HA 0.270 4.829 4.556 0.005 0.000 0.269 140 H C -0.119 175.156 175.328 -0.088 0.000 1.223 140 H CA -0.290 55.741 56.048 -0.029 0.000 1.400 140 H CB 0.011 29.775 29.762 0.004 0.000 1.500 140 H HN 0.340 nan 8.280 nan 0.000 0.486 141 F N 0.048 120.029 119.950 0.052 0.000 2.472 141 F HA 0.080 4.607 4.527 0.001 0.000 0.312 141 F C 2.082 177.914 175.800 0.053 0.000 1.256 141 F CA 0.087 58.099 58.000 0.020 0.000 1.275 141 F CB 0.554 39.555 39.000 0.001 0.000 1.228 141 F HN 0.478 nan 8.300 nan 0.000 0.567 142 G N -0.450 108.494 108.800 0.239 0.000 2.408 142 G HA2 -0.060 3.903 3.960 0.005 0.000 0.217 142 G HA3 -0.060 3.903 3.960 0.005 0.000 0.217 142 G C 0.420 175.400 174.900 0.134 0.000 1.150 142 G CA 0.700 45.885 45.100 0.143 0.000 0.776 142 G HN 0.585 nan 8.290 nan 0.000 0.542 143 S N -0.460 115.332 115.700 0.154 0.000 2.722 143 S HA 0.382 4.855 4.470 0.005 0.000 0.292 143 S C 0.464 175.146 174.600 0.136 0.000 1.135 143 S CA -0.458 57.818 58.200 0.125 0.000 1.003 143 S CB 1.935 65.207 63.200 0.119 0.000 1.067 143 S HN 0.045 nan 8.310 nan 0.000 0.546 144 D N -0.156 120.318 120.400 0.125 0.000 2.149 144 D HA -0.059 4.584 4.640 0.005 0.000 0.201 144 D C 1.444 177.822 176.300 0.131 0.000 0.972 144 D CA 1.245 55.316 54.000 0.119 0.000 0.835 144 D CB -0.304 40.557 40.800 0.103 0.000 0.966 144 D HN 0.729 nan 8.370 nan 0.000 0.476 145 Y N 1.946 122.274 120.300 0.046 0.000 2.200 145 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 145 Y C 2.081 178.005 175.900 0.040 0.000 1.137 145 Y CA 1.626 59.753 58.100 0.046 0.000 1.163 145 Y CB 0.051 38.521 38.460 0.017 0.000 0.988 145 Y HN -0.120 nan 8.280 nan 0.000 0.518 146 E N -0.050 120.173 120.200 0.038 0.000 2.107 146 E HA -0.178 4.175 4.350 0.005 0.000 0.191 146 E C 1.782 178.276 176.600 -0.177 0.000 0.982 146 E CA 1.264 57.538 56.400 -0.209 0.000 0.809 146 E CB -0.065 29.455 29.700 -0.299 0.000 0.756 146 E HN 0.509 nan 8.360 nan 0.000 0.459 147 D N 0.323 120.752 120.400 0.049 0.000 2.097 147 D HA -0.117 4.525 4.640 0.005 0.000 0.195 147 D C 1.935 178.322 176.300 0.145 0.000 0.989 147 D CA 0.874 54.995 54.000 0.203 0.000 0.827 147 D CB -0.108 40.839 40.800 0.244 0.000 0.966 147 D HN 0.064 nan 8.370 nan 0.000 0.456 148 R N -0.442 120.084 120.500 0.044 0.000 2.096 148 R HA -0.150 4.192 4.340 0.005 0.000 0.235 148 R C 2.311 178.576 176.300 -0.058 0.000 1.127 148 R CA 0.746 56.844 56.100 -0.003 0.000 0.968 148 R CB -0.417 29.864 30.300 -0.033 0.000 0.861 148 R HN 0.298 nan 8.270 nan 0.000 0.440 149 Y N 0.129 120.257 120.300 -0.286 0.000 2.089 149 Y HA -0.364 4.188 4.550 0.003 0.000 0.282 149 Y C 2.294 178.130 175.900 -0.107 0.000 1.139 149 Y CA 1.997 59.916 58.100 -0.301 0.000 1.123 149 Y CB -0.617 37.546 38.460 -0.495 0.000 0.980 149 Y HN 0.056 nan 8.280 nan 0.000 0.493 150 Y N 1.516 121.867 120.300 0.085 0.000 2.128 150 Y HA -0.339 4.211 4.550 0.000 0.000 0.284 150 Y C 2.815 178.739 175.900 0.040 0.000 1.154 150 Y CA 2.403 60.582 58.100 0.131 0.000 1.149 150 Y CB -0.741 37.843 38.460 0.207 0.000 0.976 150 Y HN 0.224 nan 8.280 nan 0.000 0.505 151 R N 0.496 121.010 120.500 0.024 0.000 2.133 151 R HA -0.219 4.124 4.340 0.005 0.000 0.247 151 R C 1.697 177.904 176.300 -0.154 0.000 1.151 151 R CA 2.348 58.406 56.100 -0.069 0.000 0.971 151 R CB -0.402 29.919 30.300 0.035 0.000 0.866 151 R HN 0.559 nan 8.270 nan 0.000 0.447 152 E N -0.695 119.389 120.200 -0.193 0.000 2.216 152 E HA 0.024 4.377 4.350 0.005 0.000 0.192 152 E C 1.251 177.636 176.600 -0.358 0.000 0.973 152 E CA 0.367 56.649 56.400 -0.196 0.000 0.851 152 E CB 0.148 29.730 29.700 -0.197 0.000 0.804 152 E HN 0.447 nan 8.360 nan 0.000 0.477 153 N N 1.188 119.555 118.700 -0.556 0.000 2.325 153 N HA 0.008 4.751 4.740 0.005 0.000 0.182 153 N C 1.982 176.883 175.510 -1.015 0.000 1.088 153 N CA 0.372 52.950 53.050 -0.787 0.000 0.879 153 N CB 0.205 38.286 38.487 -0.677 0.000 0.983 153 N HN 0.249 nan 8.380 nan 0.000 0.471 154 M N 0.778 119.903 119.600 -0.792 0.000 2.267 154 M HA -0.147 4.336 4.480 0.005 0.000 0.263 154 M C 1.467 177.442 176.300 -0.542 0.000 1.063 154 M CA 1.648 56.515 55.300 -0.721 0.000 1.090 154 M CB -1.114 30.888 32.600 -0.997 0.000 1.392 154 M HN 0.092 nan 8.290 nan 0.000 0.422 155 H N -0.766 118.096 119.070 -0.347 0.000 2.562 155 H HA 0.211 4.771 4.556 0.008 0.000 0.272 155 H C 1.444 176.634 175.328 -0.230 0.000 1.019 155 H CA 0.553 56.468 56.048 -0.222 0.000 1.160 155 H CB -0.510 29.151 29.762 -0.169 0.000 1.334 155 H HN 0.511 nan 8.280 nan 0.000 0.611 156 R N -0.336 119.780 120.500 -0.641 0.000 2.265 156 R HA 0.145 4.488 4.340 0.005 0.000 0.194 156 R C -0.427 175.757 176.300 -0.194 0.000 0.931 156 R CA -0.054 55.786 56.100 -0.433 0.000 1.032 156 R CB 0.384 30.320 30.300 -0.607 0.000 0.980 156 R HN 0.363 nan 8.270 nan 0.000 0.497 157 Y N 1.824 122.134 120.300 0.015 0.000 2.352 157 Y HA 0.318 4.871 4.550 0.005 0.000 0.326 157 Y C -1.851 173.963 175.900 -0.143 0.000 1.166 157 Y CA -3.330 54.737 58.100 -0.055 0.000 1.182 157 Y CB 0.206 38.660 38.460 -0.010 0.000 1.216 157 Y HN -0.106 nan 8.280 nan 0.000 0.474 158 P HA -0.070 nan 4.420 nan 0.000 0.268 158 P C -0.268 177.022 177.300 -0.016 0.000 1.208 158 P CA 0.091 63.080 63.100 -0.185 0.000 0.777 158 P CB 0.852 32.365 31.700 -0.312 0.000 0.875 159 N N 0.512 119.223 118.700 0.019 0.000 2.184 159 N HA -0.010 4.733 4.740 0.005 0.000 0.206 159 N C 0.084 175.604 175.510 0.017 0.000 1.151 159 N CA 0.022 53.090 53.050 0.029 0.000 0.878 159 N CB 0.419 38.928 38.487 0.036 0.000 1.014 159 N HN 0.583 nan 8.380 nan 0.000 0.512 160 Q N -0.699 119.104 119.800 0.005 0.000 2.416 160 Q HA 0.608 4.951 4.340 0.005 0.000 0.281 160 Q C -1.589 174.391 176.000 -0.032 0.000 1.067 160 Q CA -1.126 54.669 55.803 -0.013 0.000 0.809 160 Q CB 2.517 31.235 28.738 -0.033 0.000 1.418 160 Q HN -0.097 nan 8.270 nan 0.000 0.411 161 V N 1.611 121.512 119.914 -0.022 0.000 2.769 161 V HA 0.564 4.687 4.120 0.005 0.000 0.312 161 V C -1.760 174.343 176.094 0.015 0.000 1.061 161 V CA -0.551 61.766 62.300 0.028 0.000 0.931 161 V CB 1.615 33.480 31.823 0.070 0.000 1.010 161 V HN 0.798 nan 8.190 nan 0.000 0.433 162 Y N 6.699 127.035 120.300 0.060 0.000 2.313 162 Y HA 0.676 5.229 4.550 0.006 0.000 0.332 162 Y C -0.125 175.806 175.900 0.052 0.000 1.071 162 Y CA 0.123 58.236 58.100 0.022 0.000 1.169 162 Y CB 1.395 39.801 38.460 -0.090 0.000 1.192 162 Y HN 0.800 nan 8.280 nan 0.000 0.487 163 Y N 0.052 120.451 120.300 0.165 0.000 2.571 163 Y HA 0.601 5.152 4.550 0.002 0.000 0.341 163 Y C -1.063 175.021 175.900 0.307 0.000 1.076 163 Y CA -2.039 56.123 58.100 0.104 0.000 1.029 163 Y CB 1.194 39.688 38.460 0.057 0.000 1.308 163 Y HN 0.511 nan 8.280 nan 0.000 0.461 164 R N 3.804 124.551 120.500 0.411 0.000 2.248 164 R HA 0.447 4.790 4.340 0.005 0.000 0.337 164 R C -2.641 173.918 176.300 0.432 0.000 1.106 164 R CA -1.645 54.599 56.100 0.240 0.000 0.959 164 R CB 0.241 30.596 30.300 0.092 0.000 1.075 164 R HN 0.505 nan 8.270 nan 0.000 0.480 165 P HA -0.105 nan 4.420 nan 0.000 0.266 165 P C -0.318 177.149 177.300 0.278 0.000 1.193 165 P CA 0.443 63.785 63.100 0.404 0.000 0.770 165 P CB 0.556 32.369 31.700 0.188 0.000 0.836 166 M N 2.928 122.665 119.600 0.227 0.000 2.429 166 M HA -0.017 4.466 4.480 0.005 0.000 0.334 166 M C 0.650 177.016 176.300 0.110 0.000 1.560 166 M CA 0.559 55.945 55.300 0.144 0.000 1.291 166 M CB 0.020 32.657 32.600 0.062 0.000 1.754 166 M HN 0.367 nan 8.290 nan 0.000 0.456 167 D N 1.814 122.283 120.400 0.114 0.000 2.091 167 D HA -0.082 4.561 4.640 0.005 0.000 0.199 167 D C 1.375 177.747 176.300 0.120 0.000 0.980 167 D CA 1.494 55.552 54.000 0.097 0.000 0.831 167 D CB 0.567 41.415 40.800 0.080 0.000 0.987 167 D HN 0.701 nan 8.370 nan 0.000 0.460 168 E N -2.516 117.786 120.200 0.170 0.000 2.094 168 E HA -0.005 4.347 4.350 0.005 0.000 0.254 168 E C 1.269 177.977 176.600 0.180 0.000 1.086 168 E CA -0.171 56.331 56.400 0.170 0.000 1.741 168 E CB -0.232 29.606 29.700 0.231 0.000 3.572 168 E HN 0.036 nan 8.360 nan 0.000 0.995 169 Y N 1.351 121.680 120.300 0.048 0.000 2.571 169 Y HA 0.156 4.708 4.550 0.004 0.000 0.294 169 Y C 0.754 176.695 175.900 0.069 0.000 1.141 169 Y CA 0.383 58.513 58.100 0.050 0.000 1.308 169 Y CB 0.688 39.177 38.460 0.048 0.000 1.002 169 Y HN -0.124 nan 8.280 nan 0.000 0.551 170 S N 1.479 117.308 115.700 0.214 0.000 2.474 170 S HA 0.073 4.545 4.470 0.005 0.000 0.276 170 S C -0.141 174.533 174.600 0.123 0.000 1.227 170 S CA -0.795 57.529 58.200 0.208 0.000 1.050 170 S CB -0.205 63.183 63.200 0.313 0.000 0.939 170 S HN 0.459 nan 8.310 nan 0.000 0.490 171 N N 2.361 121.132 118.700 0.119 0.000 2.476 171 N HA 0.219 4.962 4.740 0.005 0.000 0.275 171 N C 0.967 176.548 175.510 0.119 0.000 1.190 171 N CA -0.642 52.453 53.050 0.075 0.000 0.977 171 N CB 0.369 38.887 38.487 0.051 0.000 1.200 171 N HN 0.550 nan 8.380 nan 0.000 0.515 172 Q N 0.515 120.359 119.800 0.074 0.000 1.991 172 Q HA -0.404 3.939 4.340 0.005 0.000 0.213 172 Q C 1.294 177.408 176.000 0.191 0.000 1.022 172 Q CA 2.559 58.427 55.803 0.108 0.000 0.877 172 Q CB -0.457 28.316 28.738 0.058 0.000 0.970 172 Q HN 0.761 nan 8.270 nan 0.000 0.414 173 N N 0.118 118.898 118.700 0.134 0.000 2.011 173 N HA -0.206 4.537 4.740 0.005 0.000 0.199 173 N C 1.370 177.008 175.510 0.214 0.000 1.047 173 N CA 1.941 55.073 53.050 0.137 0.000 0.863 173 N CB -0.657 37.865 38.487 0.058 0.000 1.056 173 N HN 0.314 nan 8.380 nan 0.000 0.427 174 N N -0.385 118.435 118.700 0.200 0.000 2.133 174 N HA -0.199 4.544 4.740 0.005 0.000 0.193 174 N C 1.536 177.222 175.510 0.294 0.000 1.012 174 N CA 0.979 54.180 53.050 0.252 0.000 0.871 174 N CB -0.561 38.053 38.487 0.211 0.000 1.011 174 N HN 0.377 nan 8.380 nan 0.000 0.435 175 F N 1.019 121.055 119.950 0.144 0.000 2.092 175 F HA -0.067 4.467 4.527 0.011 0.000 0.286 175 F C 2.322 178.190 175.800 0.114 0.000 1.116 175 F CA 1.065 59.143 58.000 0.130 0.000 1.185 175 F CB -0.755 38.305 39.000 0.099 0.000 1.034 175 F HN -0.093 nan 8.300 nan 0.000 0.479 176 V N -0.347 119.764 119.914 0.329 0.000 2.380 176 V HA -0.319 3.804 4.120 0.005 0.000 0.251 176 V C 2.280 178.405 176.094 0.051 0.000 1.063 176 V CA 2.595 64.992 62.300 0.163 0.000 1.055 176 V CB -1.737 30.205 31.823 0.199 0.000 0.657 176 V HN 0.736 nan 8.190 nan 0.000 0.455 177 H N 0.354 119.433 119.070 0.015 0.000 2.470 177 H HA -0.021 4.537 4.556 0.002 0.000 0.289 177 H C 1.894 177.201 175.328 -0.035 0.000 1.033 177 H CA 1.703 57.749 56.048 -0.004 0.000 1.331 177 H CB -0.263 29.509 29.762 0.018 0.000 1.414 177 H HN 0.542 nan 8.280 nan 0.000 0.545 178 D N -0.189 119.994 120.400 -0.361 0.000 2.110 178 D HA -0.180 4.463 4.640 0.005 0.000 0.202 178 D C 2.416 178.520 176.300 -0.327 0.000 0.975 178 D CA 1.343 55.116 54.000 -0.379 0.000 0.839 178 D CB -0.946 39.778 40.800 -0.125 0.000 0.996 178 D HN 0.442 nan 8.370 nan 0.000 0.464 179 C N -0.291 118.797 119.300 -0.354 0.000 2.398 179 C HA -0.117 4.346 4.460 0.005 0.000 0.276 179 C C 2.783 177.657 174.990 -0.194 0.000 1.222 179 C CA 1.225 60.051 59.018 -0.321 0.000 1.746 179 C CB -1.185 26.287 27.740 -0.447 0.000 2.039 179 C HN 0.249 nan 8.230 nan 0.000 0.470 180 V N 1.786 121.606 119.914 -0.157 0.000 2.261 180 V HA -0.197 3.925 4.120 0.005 0.000 0.246 180 V C 2.551 178.561 176.094 -0.139 0.000 1.047 180 V CA 2.459 64.695 62.300 -0.106 0.000 1.015 180 V CB -0.967 30.820 31.823 -0.060 0.000 0.642 180 V HN 0.610 nan 8.190 nan 0.000 0.446 181 N N 0.037 118.610 118.700 -0.211 0.000 2.058 181 N HA -0.260 4.483 4.740 0.005 0.000 0.200 181 N C 1.789 177.187 175.510 -0.186 0.000 1.033 181 N CA 2.669 55.588 53.050 -0.219 0.000 0.880 181 N CB -0.430 37.857 38.487 -0.334 0.000 1.069 181 N HN 0.557 nan 8.380 nan 0.000 0.461 182 I N 0.500 120.917 120.570 -0.255 0.000 2.162 182 I HA -0.234 3.939 4.170 0.005 0.000 0.238 182 I C 1.735 177.753 176.117 -0.165 0.000 1.076 182 I CA 1.371 62.508 61.300 -0.272 0.000 1.353 182 I CB -0.651 37.041 38.000 -0.513 0.000 1.063 182 I HN 0.124 nan 8.210 nan 0.000 0.408 183 T N 1.944 116.434 114.554 -0.107 0.000 2.684 183 T HA -0.281 4.072 4.350 0.005 0.000 0.267 183 T C 1.715 176.432 174.700 0.030 0.000 1.032 183 T CA 2.503 64.617 62.100 0.022 0.000 1.155 183 T CB -0.621 68.266 68.868 0.033 0.000 0.857 183 T HN 0.408 nan 8.240 nan 0.000 0.457 184 I N 0.177 120.742 120.570 -0.008 0.000 2.277 184 I HA -0.033 4.140 4.170 0.005 0.000 0.243 184 I C 2.502 178.648 176.117 0.050 0.000 1.094 184 I CA 1.078 62.398 61.300 0.032 0.000 1.393 184 I CB -0.311 37.687 38.000 -0.003 0.000 1.078 184 I HN 0.070 nan 8.210 nan 0.000 0.417 185 K N 0.613 121.004 120.400 -0.016 0.000 2.515 185 K HA -0.210 4.113 4.320 0.005 0.000 0.196 185 K C 2.016 178.592 176.600 -0.041 0.000 1.038 185 K CA 0.848 57.117 56.287 -0.030 0.000 0.967 185 K CB 0.109 32.571 32.500 -0.063 0.000 0.780 185 K HN 0.205 nan 8.250 nan 0.000 0.483 186 Q N -1.337 118.440 119.800 -0.038 0.000 2.373 186 Q HA -0.048 4.295 4.340 0.005 0.000 0.210 186 Q C 1.434 177.457 176.000 0.038 0.000 0.913 186 Q CA 1.083 56.845 55.803 -0.069 0.000 0.911 186 Q CB 0.015 28.640 28.738 -0.188 0.000 1.040 186 Q HN 0.378 nan 8.270 nan 0.000 0.521 187 H N -0.254 118.811 119.070 -0.009 0.000 2.276 187 H HA 0.061 4.613 4.556 -0.006 0.000 0.307 187 H C 1.436 176.771 175.328 0.013 0.000 1.061 187 H CA 2.562 58.626 56.048 0.027 0.000 1.336 187 H CB -0.337 29.458 29.762 0.056 0.000 1.396 187 H HN 0.276 nan 8.280 nan 0.000 0.503 188 T N 0.367 114.982 114.554 0.100 0.000 2.693 188 T HA -0.264 4.089 4.350 0.005 0.000 0.263 188 T C 1.952 176.631 174.700 -0.035 0.000 1.046 188 T CA 2.648 64.762 62.100 0.022 0.000 1.160 188 T CB -0.934 67.953 68.868 0.032 0.000 0.853 188 T HN 0.437 nan 8.240 nan 0.000 0.462 189 V N -0.648 119.244 119.914 -0.037 0.000 3.623 189 V HA 0.189 4.312 4.120 0.005 0.000 0.271 189 V C 0.810 176.868 176.094 -0.060 0.000 1.248 189 V CA -0.002 62.272 62.300 -0.044 0.000 1.156 189 V CB -1.097 30.702 31.823 -0.040 0.000 0.870 189 V HN 0.289 nan 8.190 nan 0.000 0.453 190 T N 2.395 116.896 114.554 -0.088 0.000 2.888 190 T HA 0.192 4.545 4.350 0.005 0.000 0.301 190 T C 0.425 175.070 174.700 -0.091 0.000 1.001 190 T CA 0.526 62.569 62.100 -0.094 0.000 1.147 190 T CB 0.589 69.372 68.868 -0.142 0.000 0.931 190 T HN 0.503 nan 8.240 nan 0.000 0.541 191 T N 3.557 118.074 114.554 -0.062 0.000 2.832 191 T HA 0.421 4.773 4.350 0.005 0.000 0.296 191 T C 0.709 175.377 174.700 -0.055 0.000 0.968 191 T CA -0.249 61.820 62.100 -0.052 0.000 1.107 191 T CB 1.236 70.084 68.868 -0.034 0.000 0.916 191 T HN 0.706 nan 8.240 nan 0.000 0.517 192 T N 1.445 115.964 114.554 -0.058 0.000 2.555 192 T HA 0.748 5.101 4.350 0.005 0.000 0.234 192 T C -0.496 174.181 174.700 -0.038 0.000 0.837 192 T CA -0.399 61.668 62.100 -0.054 0.000 1.163 192 T CB 1.090 69.911 68.868 -0.078 0.000 1.556 192 T HN 0.737 nan 8.240 nan 0.000 0.520 193 T N -0.584 113.949 114.554 -0.036 0.000 2.906 193 T HA 0.517 4.870 4.350 0.005 0.000 0.295 193 T C 0.758 175.439 174.700 -0.031 0.000 1.075 193 T CA -0.928 61.162 62.100 -0.017 0.000 1.005 193 T CB 1.873 70.747 68.868 0.009 0.000 1.136 193 T HN 0.554 nan 8.240 nan 0.000 0.498 194 K N 1.151 121.555 120.400 0.008 0.000 1.987 194 K HA -0.105 4.218 4.320 0.005 0.000 0.216 194 K C 2.473 179.124 176.600 0.084 0.000 1.051 194 K CA 1.815 58.109 56.287 0.011 0.000 0.942 194 K CB -1.130 31.509 32.500 0.230 0.000 0.722 194 K HN 0.811 nan 8.250 nan 0.000 0.444 195 G N 1.770 110.735 108.800 0.274 0.000 2.503 195 G HA2 -0.345 3.618 3.960 0.005 0.000 0.221 195 G HA3 -0.345 3.618 3.960 0.005 0.000 0.221 195 G C 1.387 176.394 174.900 0.177 0.000 1.131 195 G CA 1.262 46.556 45.100 0.323 0.000 0.756 195 G HN 0.535 nan 8.290 nan 0.000 0.572 196 E N 0.266 120.499 120.200 0.055 0.000 2.268 196 E HA -0.113 4.240 4.350 0.005 0.000 0.195 196 E C 1.952 178.531 176.600 -0.036 0.000 0.995 196 E CA 0.880 57.283 56.400 0.006 0.000 0.836 196 E CB -0.033 29.659 29.700 -0.014 0.000 0.763 196 E HN 0.356 nan 8.360 nan 0.000 0.491 197 N N -0.545 118.070 118.700 -0.141 0.000 2.415 197 N HA 0.038 4.781 4.740 0.005 0.000 0.176 197 N C -0.492 174.861 175.510 -0.262 0.000 1.042 197 N CA 0.279 53.180 53.050 -0.250 0.000 0.902 197 N CB 0.119 38.370 38.487 -0.392 0.000 0.986 197 N HN 0.036 nan 8.380 nan 0.000 0.447 198 F N 1.081 121.029 119.950 -0.003 0.000 2.456 198 F HA 0.139 4.672 4.527 0.010 0.000 0.358 198 F C 1.632 177.427 175.800 -0.009 0.000 1.095 198 F CA -0.653 57.341 58.000 -0.010 0.000 1.216 198 F CB 0.499 39.495 39.000 -0.008 0.000 1.125 198 F HN -0.138 nan 8.300 nan 0.000 0.549 199 T N -1.301 113.350 114.554 0.162 0.000 2.810 199 T HA 0.186 4.539 4.350 0.005 0.000 0.277 199 T C 1.097 175.837 174.700 0.066 0.000 0.973 199 T CA -0.708 61.442 62.100 0.084 0.000 0.949 199 T CB 0.872 69.747 68.868 0.012 0.000 1.075 199 T HN 0.709 nan 8.240 nan 0.000 0.537 200 E N 0.009 120.224 120.200 0.025 0.000 2.233 200 E HA -0.174 4.178 4.350 0.005 0.000 0.199 200 E C 1.915 178.519 176.600 0.007 0.000 1.004 200 E CA 1.844 58.249 56.400 0.008 0.000 0.819 200 E CB -0.272 29.424 29.700 -0.006 0.000 0.738 200 E HN 0.737 nan 8.360 nan 0.000 0.478 201 T N 0.473 115.034 114.554 0.010 0.000 2.781 201 T HA -0.100 4.253 4.350 0.005 0.000 0.252 201 T C 1.204 175.916 174.700 0.021 0.000 1.039 201 T CA 1.209 63.316 62.100 0.010 0.000 1.147 201 T CB -0.438 68.431 68.868 0.001 0.000 0.865 201 T HN 0.126 nan 8.240 nan 0.000 0.423 202 D N 1.572 122.007 120.400 0.059 0.000 2.133 202 D HA -0.119 4.524 4.640 0.005 0.000 0.192 202 D C 2.153 178.401 176.300 -0.087 0.000 1.001 202 D CA 0.763 54.788 54.000 0.042 0.000 0.844 202 D CB -1.037 39.924 40.800 0.268 0.000 0.944 202 D HN 0.109 nan 8.370 nan 0.000 0.447 203 V N 0.842 120.722 119.914 -0.058 0.000 2.223 203 V HA -0.364 3.759 4.120 0.005 0.000 0.253 203 V C 2.355 178.405 176.094 -0.074 0.000 1.061 203 V CA 2.355 64.605 62.300 -0.084 0.000 1.035 203 V CB -0.574 31.233 31.823 -0.027 0.000 0.653 203 V HN 0.284 nan 8.190 nan 0.000 0.454 204 K N -0.821 119.555 120.400 -0.039 0.000 2.283 204 K HA -0.166 4.157 4.320 0.005 0.000 0.202 204 K C 2.109 178.692 176.600 -0.029 0.000 1.048 204 K CA 1.917 58.187 56.287 -0.030 0.000 0.948 204 K CB -0.077 32.414 32.500 -0.015 0.000 0.742 204 K HN 0.523 nan 8.250 nan 0.000 0.458 205 M N 0.643 120.225 119.600 -0.030 0.000 2.287 205 M HA -0.030 4.453 4.480 0.005 0.000 0.266 205 M C 2.118 178.394 176.300 -0.040 0.000 1.079 205 M CA 1.001 56.290 55.300 -0.018 0.000 1.146 205 M CB 0.084 32.688 32.600 0.007 0.000 1.374 205 M HN 0.238 nan 8.290 nan 0.000 0.435 206 M N -0.350 119.199 119.600 -0.085 0.000 2.388 206 M HA -0.004 4.479 4.480 0.005 0.000 0.265 206 M C 1.667 177.914 176.300 -0.089 0.000 1.088 206 M CA 1.656 56.892 55.300 -0.108 0.000 1.134 206 M CB -0.900 31.574 32.600 -0.210 0.000 1.384 206 M HN 0.342 nan 8.290 nan 0.000 0.447 207 E N 1.308 121.457 120.200 -0.084 0.000 2.085 207 E HA -0.281 4.072 4.350 0.005 0.000 0.194 207 E C 2.213 178.788 176.600 -0.042 0.000 0.994 207 E CA 1.490 57.853 56.400 -0.062 0.000 0.801 207 E CB -0.581 29.087 29.700 -0.054 0.000 0.743 207 E HN 0.693 nan 8.360 nan 0.000 0.453 208 R N 0.772 121.251 120.500 -0.034 0.000 2.092 208 R HA -0.075 4.268 4.340 0.005 0.000 0.231 208 R C 2.401 178.691 176.300 -0.017 0.000 1.119 208 R CA 1.183 57.270 56.100 -0.020 0.000 0.970 208 R CB -0.078 30.214 30.300 -0.013 0.000 0.864 208 R HN 0.124 nan 8.270 nan 0.000 0.440 209 V N 0.065 119.966 119.914 -0.022 0.000 2.261 209 V HA -0.226 3.897 4.120 0.005 0.000 0.246 209 V C 2.202 178.286 176.094 -0.016 0.000 1.047 209 V CA 1.675 63.966 62.300 -0.016 0.000 1.015 209 V CB -0.204 31.606 31.823 -0.021 0.000 0.642 209 V HN 0.190 nan 8.190 nan 0.000 0.446 210 V N -0.228 119.670 119.914 -0.028 0.000 2.809 210 V HA -0.197 3.925 4.120 0.005 0.000 0.256 210 V C 2.374 178.459 176.094 -0.015 0.000 1.080 210 V CA 1.832 64.118 62.300 -0.024 0.000 1.102 210 V CB -0.398 31.402 31.823 -0.038 0.000 0.705 210 V HN 0.671 nan 8.190 nan 0.000 0.475 211 E N -0.209 119.981 120.200 -0.016 0.000 2.051 211 E HA -0.262 4.091 4.350 0.005 0.000 0.192 211 E C 2.293 178.893 176.600 -0.000 0.000 0.991 211 E CA 1.291 57.684 56.400 -0.011 0.000 0.799 211 E CB 0.008 29.699 29.700 -0.015 0.000 0.748 211 E HN 0.507 nan 8.360 nan 0.000 0.449 212 Q N 0.063 119.864 119.800 0.001 0.000 2.061 212 Q HA -0.167 4.175 4.340 0.005 0.000 0.204 212 Q C 2.221 178.231 176.000 0.017 0.000 0.984 212 Q CA 1.531 57.340 55.803 0.010 0.000 0.846 212 Q CB -0.357 28.386 28.738 0.008 0.000 0.902 212 Q HN 0.447 nan 8.270 nan 0.000 0.421 213 M N -0.698 118.908 119.600 0.011 0.000 2.279 213 M HA -0.171 4.312 4.480 0.005 0.000 0.264 213 M C 2.171 178.485 176.300 0.023 0.000 1.062 213 M CA 0.908 56.217 55.300 0.015 0.000 1.099 213 M CB -0.077 32.527 32.600 0.007 0.000 1.394 213 M HN 0.226 nan 8.290 nan 0.000 0.426 214 C N -0.354 118.959 119.300 0.023 0.000 2.485 214 C HA 0.030 4.493 4.460 0.005 0.000 0.278 214 C C 2.485 177.515 174.990 0.067 0.000 1.356 214 C CA 0.081 59.120 59.018 0.036 0.000 1.747 214 C CB -0.700 27.052 27.740 0.020 0.000 2.001 214 C HN 0.509 nan 8.230 nan 0.000 0.501 215 I N 1.399 122.003 120.570 0.056 0.000 2.226 215 I HA -0.198 3.975 4.170 0.005 0.000 0.245 215 I C 2.401 178.586 176.117 0.114 0.000 1.100 215 I CA 1.683 63.034 61.300 0.085 0.000 1.374 215 I CB -0.698 37.333 38.000 0.051 0.000 1.057 215 I HN 0.350 nan 8.210 nan 0.000 0.413 216 T N -0.545 114.052 114.554 0.071 0.000 2.915 216 T HA -0.224 4.129 4.350 0.005 0.000 0.269 216 T C 1.771 176.503 174.700 0.054 0.000 1.071 216 T CA 1.112 63.246 62.100 0.057 0.000 1.132 216 T CB -0.172 68.717 68.868 0.036 0.000 0.878 216 T HN 0.255 nan 8.240 nan 0.000 0.479 217 Q N -0.053 119.786 119.800 0.064 0.000 2.212 217 Q HA 0.027 4.370 4.340 0.005 0.000 0.199 217 Q C 1.849 177.886 176.000 0.060 0.000 0.950 217 Q CA 0.873 56.705 55.803 0.048 0.000 0.863 217 Q CB -0.409 28.355 28.738 0.043 0.000 0.944 217 Q HN 0.663 nan 8.270 nan 0.000 0.465 218 Y N 0.889 121.194 120.300 0.009 0.000 2.181 218 Y HA -0.183 4.369 4.550 0.004 0.000 0.288 218 Y C 1.593 177.515 175.900 0.038 0.000 1.146 218 Y CA 2.132 60.242 58.100 0.016 0.000 1.164 218 Y CB 0.062 38.531 38.460 0.015 0.000 0.982 218 Y HN 0.173 nan 8.280 nan 0.000 0.515 219 E N -0.246 119.931 120.200 -0.039 0.000 2.208 219 E HA -0.150 4.203 4.350 0.005 0.000 0.193 219 E C 2.283 178.824 176.600 -0.099 0.000 0.988 219 E CA 0.905 57.247 56.400 -0.097 0.000 0.828 219 E CB -0.141 29.583 29.700 0.040 0.000 0.763 219 E HN 0.428 nan 8.360 nan 0.000 0.478 220 R N 0.779 121.243 120.500 -0.060 0.000 2.062 220 R HA -0.165 4.178 4.340 0.005 0.000 0.229 220 R C 2.012 178.269 176.300 -0.071 0.000 1.128 220 R CA 1.515 57.589 56.100 -0.044 0.000 0.960 220 R CB 0.022 30.311 30.300 -0.018 0.000 0.855 220 R HN -0.023 nan 8.270 nan 0.000 0.432 221 E N 0.570 120.704 120.200 -0.111 0.000 2.015 221 E HA -0.148 4.205 4.350 0.005 0.000 0.191 221 E C 1.950 178.466 176.600 -0.140 0.000 0.991 221 E CA 2.223 58.553 56.400 -0.117 0.000 0.802 221 E CB -0.111 29.522 29.700 -0.113 0.000 0.759 221 E HN 0.442 nan 8.360 nan 0.000 0.447 222 S N 0.060 115.580 115.700 -0.300 0.000 2.382 222 S HA -0.251 4.222 4.470 0.005 0.000 0.228 222 S C 2.103 176.768 174.600 0.108 0.000 1.027 222 S CA 1.232 59.355 58.200 -0.130 0.000 0.991 222 S CB -0.518 62.455 63.200 -0.378 0.000 0.823 222 S HN 0.324 nan 8.310 nan 0.000 0.469 223 Q N 1.350 121.151 119.800 0.002 0.000 2.082 223 Q HA -0.241 4.101 4.340 0.005 0.000 0.211 223 Q C 2.385 178.436 176.000 0.085 0.000 1.002 223 Q CA 2.110 57.949 55.803 0.059 0.000 0.868 223 Q CB -0.613 28.129 28.738 0.006 0.000 0.931 223 Q HN 0.779 nan 8.270 nan 0.000 0.414 224 A N -0.748 122.095 122.820 0.039 0.000 1.968 224 A HA -0.167 4.155 4.320 0.005 0.000 0.217 224 A C 1.750 179.339 177.584 0.009 0.000 1.169 224 A CA 1.021 53.072 52.037 0.024 0.000 0.638 224 A CB -0.760 18.246 19.000 0.010 0.000 0.812 224 A HN 0.635 nan 8.150 nan 0.000 0.446 225 Y N -0.489 119.709 120.300 -0.169 0.000 2.403 225 Y HA -0.141 4.411 4.550 0.005 0.000 0.291 225 Y C -0.097 175.501 175.900 -0.504 0.000 1.143 225 Y CA 0.726 58.603 58.100 -0.373 0.000 1.257 225 Y CB -0.256 37.878 38.460 -0.544 0.000 0.984 225 Y HN 0.400 nan 8.280 nan 0.000 0.550 226 Y N 0.990 121.239 120.300 -0.085 0.000 2.836 226 Y HA 0.415 4.967 4.550 0.004 0.000 0.359 226 Y C 0.001 175.847 175.900 -0.090 0.000 1.060 226 Y CA -0.735 57.285 58.100 -0.134 0.000 1.161 226 Y CB 0.006 38.431 38.460 -0.058 0.000 1.225 226 Y HN -0.025 nan 8.280 nan 0.000 0.621 227 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 227 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 227 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 227 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 227 Q HN 0.000 nan 8.270 nan 0.000 0.481