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 3her_1_B DATA FIRST_RESID 126 DATA SEQUENCE GGYVLGSAMS RPIIHFGSDY EDRYYRENMH RYPNQVYYRP MDEYSNQNNF DATA SEQUENCE VHDcVNITIK QHTVTXXXXX XXSTETDVKM 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 3.960 3.960 -0.000 0.000 0.244 126 G C 0.000 174.886 174.900 -0.023 0.000 0.946 126 G CA 0.000 45.136 45.100 0.061 0.000 0.502 127 G N -0.021 108.660 108.800 -0.198 0.000 4.291 127 G HA2 0.549 4.508 3.960 -0.000 0.000 0.304 127 G HA3 0.549 4.508 3.960 -0.000 0.000 0.304 127 G C -0.652 173.982 174.900 -0.443 0.000 1.264 127 G CA -0.108 44.823 45.100 -0.282 0.000 1.039 127 G HN 0.314 nan 8.290 nan 0.000 0.578 128 Y N -0.565 119.699 120.300 -0.060 0.000 2.567 128 Y HA 0.630 5.180 4.550 -0.000 0.000 0.333 128 Y C 0.422 176.260 175.900 -0.104 0.000 1.106 128 Y CA -1.124 56.923 58.100 -0.088 0.000 1.157 128 Y CB 2.243 40.663 38.460 -0.066 0.000 1.277 128 Y HN 0.118 nan 8.280 nan 0.000 0.490 129 V N 0.089 119.964 119.914 -0.066 0.000 3.113 129 V HA 0.697 4.816 4.120 -0.000 0.000 0.316 129 V C -1.401 174.574 176.094 -0.199 0.000 1.125 129 V CA -1.187 61.011 62.300 -0.169 0.000 1.026 129 V CB 1.925 33.553 31.823 -0.326 0.000 1.080 129 V HN 0.590 nan 8.190 nan 0.000 0.444 130 L N 2.336 123.471 121.223 -0.147 0.000 2.295 130 L HA 0.918 5.258 4.340 -0.000 0.000 0.285 130 L C 0.521 177.318 176.870 -0.123 0.000 1.035 130 L CA 0.406 55.083 54.840 -0.272 0.000 0.806 130 L CB 0.946 42.849 42.059 -0.260 0.000 1.214 130 L HN 1.103 nan 8.230 nan 0.000 0.426 131 G N 2.369 111.177 108.800 0.014 0.000 2.504 131 G HA2 0.466 4.425 3.960 -0.000 0.000 0.288 131 G HA3 0.466 4.425 3.960 -0.000 0.000 0.288 131 G C -0.460 174.489 174.900 0.081 0.000 1.182 131 G CA -0.063 45.179 45.100 0.237 0.000 0.894 131 G HN 0.918 nan 8.290 nan 0.000 0.521 132 S N -0.352 115.406 115.700 0.096 0.000 2.584 132 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 132 S C 0.630 175.253 174.600 0.037 0.000 1.346 132 S CA -0.028 58.202 58.200 0.050 0.000 1.018 132 S CB 1.113 64.342 63.200 0.049 0.000 0.899 132 S HN 1.367 nan 8.310 nan 0.000 0.542 133 A N 2.851 125.685 122.820 0.024 0.000 2.462 133 A HA 0.547 4.867 4.320 -0.000 0.000 0.243 133 A C 0.261 177.862 177.584 0.028 0.000 1.076 133 A CA -0.499 51.552 52.037 0.024 0.000 0.773 133 A CB -0.388 18.624 19.000 0.020 0.000 1.010 133 A HN 1.123 nan 8.150 nan 0.000 0.493 134 M N 0.656 120.276 119.600 0.033 0.000 2.691 134 M HA 0.636 5.116 4.480 -0.000 0.000 0.293 134 M C -0.440 175.882 176.300 0.038 0.000 1.259 134 M CA -0.624 54.695 55.300 0.032 0.000 0.827 134 M CB 1.578 34.197 32.600 0.032 0.000 1.753 134 M HN 0.381 nan 8.290 nan 0.000 0.465 135 S N 1.262 116.983 115.700 0.035 0.000 2.560 135 S HA 0.246 4.716 4.470 -0.000 0.000 0.284 135 S C -0.083 174.551 174.600 0.057 0.000 1.327 135 S CA -0.494 57.730 58.200 0.041 0.000 1.055 135 S CB 0.140 63.361 63.200 0.035 0.000 0.868 135 S HN 0.526 nan 8.310 nan 0.000 0.506 136 R N 2.854 123.397 120.500 0.071 0.000 2.590 136 R HA 0.207 4.546 4.340 -0.000 0.000 0.274 136 R C -2.189 174.186 176.300 0.125 0.000 1.061 136 R CA -1.138 55.027 56.100 0.108 0.000 1.081 136 R CB -0.322 30.046 30.300 0.114 0.000 0.984 136 R HN 0.419 nan 8.270 nan 0.000 0.448 137 P HA 0.152 nan 4.420 nan 0.000 0.277 137 P C -0.350 177.046 177.300 0.161 0.000 1.240 137 P CA -0.334 62.831 63.100 0.108 0.000 0.798 137 P CB 0.676 32.404 31.700 0.048 0.000 0.979 138 I N 3.205 123.817 120.570 0.070 0.000 2.416 138 I HA 0.278 4.447 4.170 -0.000 0.000 0.288 138 I C 0.754 176.771 176.117 -0.166 0.000 1.051 138 I CA -0.164 61.142 61.300 0.009 0.000 1.375 138 I CB -0.403 37.579 38.000 -0.030 0.000 1.407 138 I HN 0.257 nan 8.210 nan 0.000 0.516 139 I N 5.898 126.276 120.570 -0.321 0.000 2.582 139 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 139 I C -0.416 175.388 176.117 -0.522 0.000 1.066 139 I CA -0.668 60.331 61.300 -0.502 0.000 1.053 139 I CB 2.431 39.964 38.000 -0.778 0.000 1.241 139 I HN 0.451 nan 8.210 nan 0.000 0.421 140 H N 5.296 124.188 119.070 -0.298 0.000 2.492 140 H HA 0.553 5.109 4.556 -0.000 0.000 0.345 140 H C -1.233 173.894 175.328 -0.335 0.000 1.136 140 H CA -0.325 55.642 56.048 -0.135 0.000 1.202 140 H CB 2.161 31.892 29.762 -0.052 0.000 1.524 140 H HN 0.313 nan 8.280 nan 0.000 0.506 141 F N -0.961 119.046 119.950 0.094 0.000 2.556 141 F HA 0.332 4.858 4.527 -0.000 0.000 0.327 141 F C 1.520 177.355 175.800 0.060 0.000 1.059 141 F CA -0.622 57.405 58.000 0.045 0.000 0.953 141 F CB 1.584 40.601 39.000 0.028 0.000 1.227 141 F HN 0.621 nan 8.300 nan 0.000 0.478 142 G N -0.384 108.548 108.800 0.220 0.000 2.411 142 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.213 142 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.213 142 G C 0.627 175.612 174.900 0.141 0.000 1.166 142 G CA 0.354 45.535 45.100 0.136 0.000 0.802 142 G HN 0.526 nan 8.290 nan 0.000 0.533 143 S N 0.673 116.471 115.700 0.163 0.000 2.525 143 S HA 0.076 4.545 4.470 -0.000 0.000 0.285 143 S C 0.975 175.667 174.600 0.154 0.000 1.283 143 S CA -0.094 58.192 58.200 0.143 0.000 1.072 143 S CB 0.712 63.997 63.200 0.142 0.000 0.867 143 S HN 0.202 nan 8.310 nan 0.000 0.492 144 D N 3.004 123.486 120.400 0.138 0.000 2.178 144 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 144 D C 1.244 177.625 176.300 0.135 0.000 0.980 144 D CA 1.414 55.493 54.000 0.131 0.000 0.842 144 D CB -0.247 40.620 40.800 0.112 0.000 0.948 144 D HN 0.827 nan 8.370 nan 0.000 0.472 145 Y N 1.683 122.006 120.300 0.038 0.000 2.133 145 Y HA -0.131 4.419 4.550 -0.001 0.000 0.287 145 Y C 1.949 177.858 175.900 0.014 0.000 1.134 145 Y CA 1.605 59.724 58.100 0.031 0.000 1.133 145 Y CB -0.123 38.341 38.460 0.008 0.000 0.987 145 Y HN -0.059 nan 8.280 nan 0.000 0.502 146 E N -0.259 119.886 120.200 -0.092 0.000 2.077 146 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 146 E C 1.804 178.152 176.600 -0.420 0.000 0.989 146 E CA 1.451 57.614 56.400 -0.395 0.000 0.800 146 E CB -0.337 29.119 29.700 -0.406 0.000 0.746 146 E HN 0.526 nan 8.360 nan 0.000 0.452 147 D N 0.669 121.017 120.400 -0.087 0.000 2.133 147 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 147 D C 2.017 178.371 176.300 0.091 0.000 0.997 147 D CA 1.243 55.333 54.000 0.149 0.000 0.840 147 D CB 0.019 40.966 40.800 0.245 0.000 0.947 147 D HN -0.017 nan 8.370 nan 0.000 0.452 148 R N -1.530 118.968 120.500 -0.002 0.000 2.119 148 R HA -0.115 4.225 4.340 -0.000 0.000 0.222 148 R C 2.199 178.448 176.300 -0.084 0.000 1.088 148 R CA 0.660 56.748 56.100 -0.021 0.000 0.984 148 R CB -0.412 29.872 30.300 -0.027 0.000 0.884 148 R HN 0.315 nan 8.270 nan 0.000 0.447 149 Y N -0.079 120.011 120.300 -0.350 0.000 2.181 149 Y HA -0.326 4.224 4.550 -0.000 0.000 0.288 149 Y C 1.938 177.737 175.900 -0.167 0.000 1.146 149 Y CA 2.075 59.961 58.100 -0.356 0.000 1.164 149 Y CB -0.359 37.754 38.460 -0.578 0.000 0.982 149 Y HN 0.176 nan 8.280 nan 0.000 0.515 150 Y N 0.800 121.097 120.300 -0.004 0.000 2.133 150 Y HA -0.226 4.324 4.550 -0.000 0.000 0.287 150 Y C 2.759 178.666 175.900 0.011 0.000 1.134 150 Y CA 2.083 60.223 58.100 0.066 0.000 1.133 150 Y CB -0.753 37.778 38.460 0.119 0.000 0.987 150 Y HN 0.029 nan 8.280 nan 0.000 0.502 151 R N 0.362 120.889 120.500 0.046 0.000 2.159 151 R HA -0.261 4.078 4.340 -0.000 0.000 0.252 151 R C 2.083 178.288 176.300 -0.158 0.000 1.144 151 R CA 2.563 58.639 56.100 -0.039 0.000 0.961 151 R CB -0.292 30.031 30.300 0.037 0.000 0.877 151 R HN 0.542 nan 8.270 nan 0.000 0.444 152 E N -1.380 118.702 120.200 -0.196 0.000 2.385 152 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 152 E C 0.543 176.966 176.600 -0.295 0.000 1.013 152 E CA 0.312 56.591 56.400 -0.202 0.000 0.866 152 E CB 0.349 29.929 29.700 -0.199 0.000 0.832 152 E HN 0.385 nan 8.360 nan 0.000 0.500 153 N N 0.491 118.892 118.700 -0.499 0.000 2.170 153 N HA 0.067 4.807 4.740 -0.000 0.000 0.222 153 N C 1.539 176.617 175.510 -0.721 0.000 1.218 153 N CA 0.074 52.704 53.050 -0.701 0.000 0.889 153 N CB 0.515 38.499 38.487 -0.839 0.000 1.083 153 N HN 0.225 nan 8.380 nan 0.000 0.520 154 M N 0.464 119.710 119.600 -0.589 0.000 2.267 154 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 154 M C 1.718 177.859 176.300 -0.265 0.000 1.063 154 M CA 1.510 56.519 55.300 -0.484 0.000 1.090 154 M CB -0.880 31.201 32.600 -0.864 0.000 1.392 154 M HN 0.087 nan 8.290 nan 0.000 0.422 155 H N 1.247 120.185 119.070 -0.221 0.000 2.563 155 H HA 0.046 4.602 4.556 -0.001 0.000 0.272 155 H C 1.586 176.812 175.328 -0.170 0.000 1.005 155 H CA 1.136 57.094 56.048 -0.149 0.000 1.171 155 H CB -0.594 29.088 29.762 -0.133 0.000 1.351 155 H HN 0.742 nan 8.280 nan 0.000 0.602 156 R N -0.458 119.702 120.500 -0.567 0.000 2.432 156 R HA 0.146 4.486 4.340 -0.000 0.000 0.260 156 R C -0.768 175.258 176.300 -0.457 0.000 0.935 156 R CA -0.477 55.352 56.100 -0.451 0.000 1.080 156 R CB -0.016 29.968 30.300 -0.526 0.000 1.155 156 R HN 0.104 nan 8.270 nan 0.000 0.531 157 Y N 2.045 122.312 120.300 -0.053 0.000 2.376 157 Y HA 0.433 4.983 4.550 -0.000 0.000 0.325 157 Y C -1.759 174.144 175.900 0.004 0.000 1.199 157 Y CA -3.030 55.062 58.100 -0.015 0.000 1.206 157 Y CB 0.563 39.033 38.460 0.016 0.000 1.229 157 Y HN 0.025 nan 8.280 nan 0.000 0.480 158 P HA -0.038 nan 4.420 nan 0.000 0.269 158 P C -0.476 176.883 177.300 0.097 0.000 1.217 158 P CA -0.051 63.111 63.100 0.104 0.000 0.783 158 P CB 0.767 32.523 31.700 0.092 0.000 0.898 159 N N 0.069 118.810 118.700 0.069 0.000 2.291 159 N HA 0.036 4.775 4.740 -0.000 0.000 0.244 159 N C -0.028 175.507 175.510 0.041 0.000 1.216 159 N CA -0.367 52.721 53.050 0.063 0.000 0.879 159 N CB 0.322 38.844 38.487 0.058 0.000 1.167 159 N HN 0.562 nan 8.380 nan 0.000 0.515 160 Q N -0.850 118.965 119.800 0.025 0.000 2.456 160 Q HA 0.653 4.992 4.340 -0.000 0.000 0.284 160 Q C -1.294 174.694 176.000 -0.019 0.000 1.061 160 Q CA -1.103 54.700 55.803 0.000 0.000 0.799 160 Q CB 2.324 31.040 28.738 -0.036 0.000 1.445 160 Q HN -0.038 nan 8.270 nan 0.000 0.411 161 V N -1.786 118.128 119.914 -0.000 0.000 3.074 161 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 161 V C -1.367 174.725 176.094 -0.003 0.000 1.117 161 V CA -0.911 61.411 62.300 0.037 0.000 1.014 161 V CB 1.539 33.437 31.823 0.126 0.000 1.057 161 V HN 0.832 nan 8.190 nan 0.000 0.438 162 Y N 2.163 122.518 120.300 0.093 0.000 2.387 162 Y HA 0.811 5.361 4.550 -0.001 0.000 0.330 162 Y C -0.136 175.819 175.900 0.091 0.000 1.133 162 Y CA -0.041 58.069 58.100 0.016 0.000 1.152 162 Y CB 1.849 40.243 38.460 -0.110 0.000 1.215 162 Y HN 0.888 nan 8.280 nan 0.000 0.466 163 Y N -1.018 119.390 120.300 0.180 0.000 2.624 163 Y HA 0.513 5.063 4.550 -0.000 0.000 0.334 163 Y C -1.201 174.783 175.900 0.139 0.000 1.155 163 Y CA -1.937 56.171 58.100 0.013 0.000 1.046 163 Y CB 1.032 39.348 38.460 -0.240 0.000 1.316 163 Y HN 0.540 nan 8.280 nan 0.000 0.457 164 R N 3.936 124.521 120.500 0.142 0.000 2.248 164 R HA 0.401 4.741 4.340 -0.000 0.000 0.328 164 R C -2.555 173.858 176.300 0.188 0.000 1.067 164 R CA -1.671 54.434 56.100 0.009 0.000 0.924 164 R CB 0.609 30.864 30.300 -0.076 0.000 1.013 164 R HN 0.570 nan 8.270 nan 0.000 0.454 165 P HA -0.037 nan 4.420 nan 0.000 0.269 165 P C -0.256 177.205 177.300 0.268 0.000 1.215 165 P CA -0.077 63.214 63.100 0.319 0.000 0.780 165 P CB 0.584 32.370 31.700 0.145 0.000 0.898 166 M N 2.995 122.747 119.600 0.252 0.000 2.269 166 M HA 0.055 4.534 4.480 -0.000 0.000 0.350 166 M C 0.619 176.807 176.300 -0.186 0.000 1.429 166 M CA 1.153 56.429 55.300 -0.039 0.000 1.063 166 M CB -0.704 31.723 32.600 -0.288 0.000 1.841 166 M HN 0.530 nan 8.290 nan 0.000 0.455 167 D N 2.346 122.600 120.400 -0.243 0.000 2.867 167 D HA 0.165 4.805 4.640 -0.000 0.000 0.308 167 D C 0.470 176.647 176.300 -0.204 0.000 1.202 167 D CA -0.492 53.427 54.000 -0.136 0.000 1.035 167 D CB 0.191 41.046 40.800 0.092 0.000 1.427 167 D HN 0.505 nan 8.370 nan 0.000 0.570 168 E N -0.497 119.676 120.200 -0.045 0.000 2.472 168 E HA -0.173 4.177 4.350 -0.000 0.000 0.200 168 E C 0.578 177.006 176.600 -0.285 0.000 1.046 168 E CA 0.994 57.322 56.400 -0.120 0.000 0.871 168 E CB -0.478 29.105 29.700 -0.195 0.000 0.806 168 E HN 0.584 nan 8.360 nan 0.000 0.533 169 Y N 1.368 121.685 120.300 0.027 0.000 2.500 169 Y HA 0.199 4.749 4.550 -0.000 0.000 0.270 169 Y C 1.203 177.123 175.900 0.034 0.000 1.134 169 Y CA -0.026 58.093 58.100 0.032 0.000 1.293 169 Y CB 0.396 38.870 38.460 0.024 0.000 1.063 169 Y HN -0.136 nan 8.280 nan 0.000 0.534 170 S N 2.067 117.845 115.700 0.131 0.000 2.564 170 S HA 0.245 4.715 4.470 -0.000 0.000 0.278 170 S C 0.037 174.718 174.600 0.136 0.000 1.333 170 S CA -0.527 57.758 58.200 0.143 0.000 1.048 170 S CB 0.351 63.621 63.200 0.117 0.000 0.900 170 S HN 0.555 nan 8.310 nan 0.000 0.505 171 N N 0.352 119.128 118.700 0.128 0.000 3.204 171 N HA 0.198 4.938 4.740 -0.000 0.000 0.285 171 N C 0.285 175.631 175.510 -0.273 0.000 1.536 171 N CA -0.960 52.119 53.050 0.049 0.000 0.832 171 N CB 0.357 38.870 38.487 0.043 0.000 1.645 171 N HN 0.481 nan 8.380 nan 0.000 0.586 172 Q N -0.403 119.035 119.800 -0.602 0.000 2.084 172 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 172 Q C 0.895 176.657 176.000 -0.396 0.000 0.978 172 Q CA 1.971 57.105 55.803 -1.114 0.000 0.844 172 Q CB -0.204 28.087 28.738 -0.744 0.000 0.898 172 Q HN 0.665 nan 8.270 nan 0.000 0.426 173 N N 0.830 119.419 118.700 -0.184 0.000 2.106 173 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 173 N C 1.388 176.907 175.510 0.014 0.000 1.029 173 N CA 1.882 54.894 53.050 -0.063 0.000 0.848 173 N CB -0.206 38.254 38.487 -0.044 0.000 1.007 173 N HN 0.462 nan 8.380 nan 0.000 0.423 174 N N -0.675 118.040 118.700 0.026 0.000 2.396 174 N HA -0.113 4.627 4.740 -0.000 0.000 0.180 174 N C 1.579 177.184 175.510 0.158 0.000 1.028 174 N CA 0.680 53.783 53.050 0.089 0.000 0.893 174 N CB -0.850 37.675 38.487 0.063 0.000 0.967 174 N HN 0.340 nan 8.380 nan 0.000 0.440 175 F N 1.091 121.032 119.950 -0.015 0.000 2.084 175 F HA -0.045 4.482 4.527 -0.000 0.000 0.296 175 F C 1.980 177.814 175.800 0.057 0.000 1.111 175 F CA 1.079 59.102 58.000 0.039 0.000 1.224 175 F CB -0.168 38.838 39.000 0.010 0.000 0.991 175 F HN -0.073 nan 8.300 nan 0.000 0.471 176 V N 0.060 120.125 119.914 0.253 0.000 2.343 176 V HA -0.351 3.768 4.120 -0.000 0.000 0.247 176 V C 2.288 178.427 176.094 0.075 0.000 1.051 176 V CA 2.394 64.788 62.300 0.156 0.000 1.036 176 V CB -1.154 30.733 31.823 0.107 0.000 0.654 176 V HN 0.521 nan 8.190 nan 0.000 0.451 177 H N 0.700 119.776 119.070 0.010 0.000 2.289 177 H HA -0.212 4.344 4.556 -0.000 0.000 0.296 177 H C 2.068 177.393 175.328 -0.005 0.000 1.091 177 H CA 2.440 58.488 56.048 -0.000 0.000 1.274 177 H CB -0.161 29.602 29.762 0.003 0.000 1.364 177 H HN 0.404 nan 8.280 nan 0.000 0.490 178 D N -0.724 119.683 120.400 0.011 0.000 2.123 178 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 178 D C 2.503 178.759 176.300 -0.073 0.000 0.976 178 D CA 1.187 55.177 54.000 -0.016 0.000 0.831 178 D CB -0.973 39.886 40.800 0.099 0.000 0.974 178 D HN 0.458 nan 8.370 nan 0.000 0.469 179 c N 0.414 118.945 118.600 -0.115 0.000 2.429 179 c HA -0.086 4.483 4.570 -0.000 0.000 0.277 179 c C 2.776 176.832 174.090 -0.056 0.000 1.262 179 c CA 0.529 56.810 56.329 -0.081 0.000 1.733 179 c CB -0.900 41.538 42.510 -0.120 0.000 2.010 179 c HN 0.085 nan 8.230 nan 0.000 0.483 180 V N 1.840 121.709 119.914 -0.075 0.000 2.358 180 V HA -0.146 3.973 4.120 -0.000 0.000 0.246 180 V C 2.386 178.408 176.094 -0.120 0.000 1.047 180 V CA 2.377 64.631 62.300 -0.077 0.000 1.035 180 V CB -0.811 30.968 31.823 -0.075 0.000 0.658 180 V HN 0.552 nan 8.190 nan 0.000 0.452 181 N N -0.046 118.535 118.700 -0.198 0.000 2.058 181 N HA -0.135 4.605 4.740 -0.000 0.000 0.191 181 N C 1.642 177.038 175.510 -0.189 0.000 1.037 181 N CA 1.575 54.500 53.050 -0.208 0.000 0.848 181 N CB -0.437 37.879 38.487 -0.285 0.000 1.021 181 N HN 0.435 nan 8.380 nan 0.000 0.422 182 I N 0.811 121.232 120.570 -0.249 0.000 2.353 182 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 182 I C 1.742 177.712 176.117 -0.245 0.000 1.119 182 I CA 1.373 62.439 61.300 -0.391 0.000 1.417 182 I CB -0.644 36.838 38.000 -0.863 0.000 1.078 182 I HN 0.053 nan 8.210 nan 0.000 0.421 183 T N 1.201 115.702 114.554 -0.088 0.000 2.737 183 T HA -0.066 4.283 4.350 -0.000 0.000 0.265 183 T C 1.968 176.694 174.700 0.043 0.000 1.038 183 T CA 1.522 63.663 62.100 0.068 0.000 1.144 183 T CB -0.160 68.773 68.868 0.109 0.000 0.866 183 T HN 0.155 nan 8.240 nan 0.000 0.434 184 I N 1.526 122.093 120.570 -0.005 0.000 2.226 184 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 184 I C 2.387 178.516 176.117 0.020 0.000 1.100 184 I CA 1.391 62.701 61.300 0.016 0.000 1.374 184 I CB -1.018 36.972 38.000 -0.016 0.000 1.057 184 I HN 0.276 nan 8.210 nan 0.000 0.413 185 K N 0.492 120.863 120.400 -0.049 0.000 2.057 185 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 185 K C 2.142 178.698 176.600 -0.074 0.000 1.049 185 K CA 1.208 57.452 56.287 -0.070 0.000 0.931 185 K CB 0.056 32.484 32.500 -0.120 0.000 0.714 185 K HN 0.180 nan 8.250 nan 0.000 0.440 186 Q N -0.289 119.447 119.800 -0.105 0.000 2.170 186 Q HA -0.191 4.149 4.340 -0.000 0.000 0.203 186 Q C 1.775 177.781 176.000 0.010 0.000 0.976 186 Q CA 1.650 57.383 55.803 -0.116 0.000 0.858 186 Q CB -0.183 28.410 28.738 -0.243 0.000 0.907 186 Q HN 0.570 nan 8.270 nan 0.000 0.433 187 H N -0.592 118.473 119.070 -0.008 0.000 2.535 187 H HA 0.056 4.612 4.556 -0.000 0.000 0.273 187 H C 1.518 176.852 175.328 0.011 0.000 0.983 187 H CA 1.443 57.507 56.048 0.026 0.000 1.238 187 H CB 0.537 30.332 29.762 0.055 0.000 1.412 187 H HN 0.060 nan 8.280 nan 0.000 0.562 188 T N -0.884 113.688 114.554 0.030 0.000 2.770 188 T HA -0.083 4.267 4.350 -0.000 0.000 0.258 188 T C 2.146 176.809 174.700 -0.063 0.000 1.039 188 T CA 1.115 63.208 62.100 -0.012 0.000 1.143 188 T CB -0.397 68.475 68.868 0.008 0.000 0.866 188 T HN 0.097 nan 8.240 nan 0.000 0.428 189 V N 1.563 121.441 119.914 -0.060 0.000 2.252 189 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 189 V C 1.881 177.925 176.094 -0.083 0.000 1.056 189 V CA 1.531 63.791 62.300 -0.067 0.000 1.022 189 V CB -0.911 30.870 31.823 -0.071 0.000 0.641 189 V HN 0.470 nan 8.190 nan 0.000 0.445 199 T N 0.002 114.596 114.554 0.067 0.000 2.856 199 T HA 0.293 4.642 4.350 -0.000 0.000 0.306 199 T C 0.993 175.710 174.700 0.028 0.000 1.062 199 T CA -0.157 61.967 62.100 0.040 0.000 1.083 199 T CB 0.397 69.287 68.868 0.036 0.000 0.984 199 T HN 0.547 nan 8.240 nan 0.000 0.542 200 E N 1.146 121.350 120.200 0.007 0.000 2.204 200 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 200 E C 2.175 178.763 176.600 -0.021 0.000 0.990 200 E CA 1.326 57.725 56.400 -0.001 0.000 0.821 200 E CB -0.520 29.175 29.700 -0.008 0.000 0.750 200 E HN 0.800 nan 8.360 nan 0.000 0.477 201 T N 1.387 115.906 114.554 -0.059 0.000 2.737 201 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 201 T C 1.351 175.995 174.700 -0.092 0.000 1.038 201 T CA 1.238 63.251 62.100 -0.145 0.000 1.144 201 T CB -0.147 68.522 68.868 -0.331 0.000 0.866 201 T HN 0.078 nan 8.240 nan 0.000 0.434 202 D N 0.724 121.134 120.400 0.016 0.000 2.144 202 D HA -0.042 4.598 4.640 -0.000 0.000 0.200 202 D C 2.225 178.593 176.300 0.114 0.000 0.978 202 D CA 0.604 54.722 54.000 0.197 0.000 0.833 202 D CB -0.317 40.652 40.800 0.281 0.000 0.961 202 D HN 0.197 nan 8.370 nan 0.000 0.470 203 V N 1.239 121.192 119.914 0.066 0.000 2.358 203 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 203 V C 2.375 178.465 176.094 -0.007 0.000 1.047 203 V CA 1.421 63.744 62.300 0.038 0.000 1.035 203 V CB -0.293 31.555 31.823 0.042 0.000 0.658 203 V HN 0.166 nan 8.190 nan 0.000 0.452 204 K N -0.550 119.846 120.400 -0.007 0.000 2.026 204 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 204 K C 2.260 178.851 176.600 -0.016 0.000 1.048 204 K CA 1.535 57.822 56.287 0.000 0.000 0.929 204 K CB -0.283 32.234 32.500 0.027 0.000 0.713 204 K HN 0.326 nan 8.250 nan 0.000 0.439 205 M N 0.252 119.823 119.600 -0.049 0.000 2.080 205 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 205 M C 2.474 178.548 176.300 -0.375 0.000 1.068 205 M CA 1.548 56.763 55.300 -0.142 0.000 1.109 205 M CB -0.736 31.753 32.600 -0.186 0.000 1.342 205 M HN 0.218 nan 8.290 nan 0.000 0.405 206 M N 0.802 120.152 119.600 -0.416 0.000 2.080 206 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 206 M C 1.902 178.082 176.300 -0.200 0.000 1.068 206 M CA 1.870 56.953 55.300 -0.361 0.000 1.109 206 M CB -0.482 32.007 32.600 -0.184 0.000 1.342 206 M HN 0.199 nan 8.290 nan 0.000 0.405 207 E N -0.539 119.584 120.200 -0.128 0.000 2.077 207 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 207 E C 2.124 178.667 176.600 -0.095 0.000 0.989 207 E CA 1.156 57.504 56.400 -0.087 0.000 0.800 207 E CB -0.039 29.628 29.700 -0.056 0.000 0.746 207 E HN 0.538 nan 8.360 nan 0.000 0.452 208 R N 0.256 120.686 120.500 -0.118 0.000 2.066 208 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 208 R C 2.472 178.683 176.300 -0.148 0.000 1.131 208 R CA 0.866 56.877 56.100 -0.149 0.000 0.955 208 R CB -0.855 29.319 30.300 -0.209 0.000 0.851 208 R HN 0.111 nan 8.270 nan 0.000 0.432 209 V N 1.140 120.963 119.914 -0.151 0.000 2.287 209 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 209 V C 2.614 178.686 176.094 -0.037 0.000 1.053 209 V CA 1.696 63.952 62.300 -0.075 0.000 1.027 209 V CB -0.472 31.323 31.823 -0.048 0.000 0.646 209 V HN 0.060 nan 8.190 nan 0.000 0.447 210 V N -0.264 119.620 119.914 -0.049 0.000 2.343 210 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 210 V C 2.464 178.555 176.094 -0.005 0.000 1.051 210 V CA 2.357 64.647 62.300 -0.016 0.000 1.036 210 V CB -0.573 31.234 31.823 -0.027 0.000 0.654 210 V HN 0.662 nan 8.190 nan 0.000 0.451 211 E N -0.512 119.671 120.200 -0.027 0.000 2.051 211 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 211 E C 2.359 178.958 176.600 -0.001 0.000 0.991 211 E CA 1.270 57.662 56.400 -0.014 0.000 0.799 211 E CB -0.022 29.658 29.700 -0.034 0.000 0.748 211 E HN 0.532 nan 8.360 nan 0.000 0.449 212 Q N -0.032 119.754 119.800 -0.024 0.000 2.061 212 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 212 Q C 2.236 178.247 176.000 0.019 0.000 0.984 212 Q CA 1.522 57.316 55.803 -0.014 0.000 0.846 212 Q CB -0.331 28.382 28.738 -0.041 0.000 0.902 212 Q HN 0.460 nan 8.270 nan 0.000 0.421 213 M N -0.639 118.978 119.600 0.028 0.000 2.159 213 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 213 M C 2.440 178.783 176.300 0.072 0.000 1.063 213 M CA 0.994 56.321 55.300 0.046 0.000 1.110 213 M CB -0.345 32.285 32.600 0.050 0.000 1.374 213 M HN 0.230 nan 8.290 nan 0.000 0.411 214 c N 0.287 118.941 118.600 0.090 0.000 2.440 214 c HA -0.098 4.472 4.570 -0.000 0.000 0.278 214 c C 2.608 176.827 174.090 0.215 0.000 1.295 214 c CA 0.521 56.950 56.329 0.167 0.000 1.738 214 c CB -0.859 41.731 42.510 0.134 0.000 1.987 214 c HN 0.506 nan 8.230 nan 0.000 0.492 215 I N 0.654 121.299 120.570 0.126 0.000 2.226 215 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 215 I C 2.527 178.695 176.117 0.086 0.000 1.100 215 I CA 1.639 63.005 61.300 0.109 0.000 1.374 215 I CB -0.669 37.365 38.000 0.056 0.000 1.057 215 I HN 0.326 nan 8.210 nan 0.000 0.413 216 T N -0.425 114.159 114.554 0.050 0.000 2.746 216 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 216 T C 1.828 176.510 174.700 -0.030 0.000 1.039 216 T CA 1.268 63.375 62.100 0.012 0.000 1.142 216 T CB -0.201 68.675 68.868 0.013 0.000 0.866 216 T HN 0.213 nan 8.240 nan 0.000 0.444 217 Q N 0.128 119.921 119.800 -0.012 0.000 2.084 217 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 217 Q C 1.880 177.700 176.000 -0.300 0.000 0.978 217 Q CA 1.465 57.203 55.803 -0.109 0.000 0.844 217 Q CB -0.618 28.080 28.738 -0.066 0.000 0.898 217 Q HN 0.672 nan 8.270 nan 0.000 0.426 218 Y N 1.072 121.107 120.300 -0.441 0.000 2.165 218 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 218 Y C 1.675 177.290 175.900 -0.475 0.000 1.155 218 Y CA 2.175 59.741 58.100 -0.890 0.000 1.164 218 Y CB -0.074 38.019 38.460 -0.612 0.000 0.978 218 Y HN 0.254 nan 8.280 nan 0.000 0.513 219 E N -0.302 119.719 120.200 -0.298 0.000 2.077 219 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 219 E C 2.311 178.728 176.600 -0.305 0.000 0.989 219 E CA 1.360 57.597 56.400 -0.270 0.000 0.800 219 E CB -0.182 29.464 29.700 -0.090 0.000 0.746 219 E HN 0.489 nan 8.360 nan 0.000 0.452 220 R N 0.610 120.958 120.500 -0.252 0.000 2.073 220 R HA -0.112 4.227 4.340 -0.000 0.000 0.234 220 R C 2.282 178.437 176.300 -0.241 0.000 1.134 220 R CA 1.067 57.053 56.100 -0.191 0.000 0.952 220 R CB -0.056 30.162 30.300 -0.137 0.000 0.850 220 R HN 0.093 nan 8.270 nan 0.000 0.433 221 E N 0.311 120.289 120.200 -0.369 0.000 2.107 221 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 221 E C 2.109 178.476 176.600 -0.387 0.000 0.982 221 E CA 1.639 57.839 56.400 -0.333 0.000 0.809 221 E CB -0.116 29.352 29.700 -0.387 0.000 0.756 221 E HN 0.326 nan 8.360 nan 0.000 0.459 222 S N 0.678 115.977 115.700 -0.668 0.000 2.387 222 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 222 S C 2.116 176.539 174.600 -0.295 0.000 1.026 222 S CA 1.197 59.010 58.200 -0.645 0.000 0.972 222 S CB -0.290 62.283 63.200 -1.044 0.000 0.814 222 S HN 0.226 nan 8.310 nan 0.000 0.477 223 Q N 1.722 121.387 119.800 -0.227 0.000 2.077 223 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 223 Q C 2.220 178.192 176.000 -0.047 0.000 0.989 223 Q CA 1.805 57.560 55.803 -0.080 0.000 0.853 223 Q CB -0.660 28.026 28.738 -0.086 0.000 0.907 223 Q HN 0.708 nan 8.270 nan 0.000 0.418 224 A N -0.322 122.453 122.820 -0.074 0.000 1.930 224 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 224 A C 1.889 179.461 177.584 -0.020 0.000 1.175 224 A CA 1.269 53.285 52.037 -0.034 0.000 0.627 224 A CB -0.971 18.014 19.000 -0.024 0.000 0.815 224 A HN 0.704 nan 8.150 nan 0.000 0.443 225 Y N -0.986 119.192 120.300 -0.202 0.000 2.200 225 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 225 Y C 1.939 177.732 175.900 -0.178 0.000 1.137 225 Y CA 1.804 59.761 58.100 -0.238 0.000 1.163 225 Y CB -0.297 37.919 38.460 -0.406 0.000 0.988 225 Y HN 0.353 nan 8.280 nan 0.000 0.518 226 Y N 1.168 121.454 120.300 -0.023 0.000 2.516 226 Y HA 0.034 4.584 4.550 -0.000 0.000 0.291 226 Y C 0.866 176.697 175.900 -0.115 0.000 1.131 226 Y CA 0.363 58.403 58.100 -0.100 0.000 1.281 226 Y CB -0.730 37.731 38.460 0.001 0.000 1.013 226 Y HN 0.278 nan 8.280 nan 0.000 0.554 227 Q N 0.000 119.818 119.800 0.030 0.000 2.315 227 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 227 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 227 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 227 Q HN 0.000 nan 8.270 nan 0.000 0.481