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 3hes_1_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN DATA SEQUENCE FVHDcVNITI KQHTVTTTTX XXXSTETDVK MMERVVEQMc ITQYERESQA DATA SEQUENCE YY 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 125 L HA 0.000 nan 4.340 nan 0.000 0.249 125 L C 0.000 176.861 176.870 -0.015 0.000 1.165 125 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 125 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 126 G N -1.144 107.597 108.800 -0.098 0.000 3.257 126 G HA2 0.568 4.528 3.960 -0.000 0.000 0.205 126 G HA3 0.568 4.528 3.960 -0.000 0.000 0.205 126 G C -0.283 174.360 174.900 -0.429 0.000 1.234 126 G CA -0.389 44.547 45.100 -0.274 0.000 0.918 126 G HN 1.109 nan 8.290 nan 0.000 0.602 127 G N -1.451 106.842 108.800 -0.844 0.000 3.405 127 G HA2 0.247 4.207 3.960 -0.000 0.000 0.676 127 G HA3 0.247 4.207 3.960 -0.000 0.000 0.676 127 G C -1.003 173.569 174.900 -0.548 0.000 1.039 127 G CA -0.118 44.619 45.100 -0.605 0.000 0.855 127 G HN 1.098 nan 8.290 nan 0.000 0.443 128 Y N 1.534 121.791 120.300 -0.071 0.000 2.462 128 Y HA 0.773 5.323 4.550 -0.000 0.000 0.346 128 Y C 0.716 176.551 175.900 -0.109 0.000 0.976 128 Y CA -1.573 56.469 58.100 -0.096 0.000 1.044 128 Y CB 1.392 39.832 38.460 -0.033 0.000 1.230 128 Y HN 0.541 nan 8.280 nan 0.000 0.455 129 M N 2.958 122.431 119.600 -0.212 0.000 2.291 129 M HA 0.350 4.830 4.480 -0.000 0.000 0.324 129 M C -1.044 175.083 176.300 -0.287 0.000 1.148 129 M CA -0.847 54.249 55.300 -0.340 0.000 1.104 129 M CB 1.451 33.649 32.600 -0.670 0.000 1.483 129 M HN 0.597 nan 8.290 nan 0.000 0.467 130 L N 1.393 122.527 121.223 -0.147 0.000 2.287 130 L HA 0.609 4.949 4.340 -0.000 0.000 0.287 130 L C 0.130 177.014 176.870 0.023 0.000 1.022 130 L CA 0.043 54.740 54.840 -0.238 0.000 0.814 130 L CB 1.196 43.066 42.059 -0.315 0.000 1.217 130 L HN 0.727 nan 8.230 nan 0.000 0.420 131 G N 2.868 111.777 108.800 0.182 0.000 2.616 131 G HA2 0.389 4.349 3.960 -0.000 0.000 0.268 131 G HA3 0.389 4.349 3.960 -0.000 0.000 0.268 131 G C -0.389 174.554 174.900 0.071 0.000 1.213 131 G CA -0.501 44.743 45.100 0.241 0.000 0.926 131 G HN 0.700 nan 8.290 nan 0.000 0.523 132 S N -0.672 115.063 115.700 0.059 0.000 2.600 132 S HA 0.480 4.950 4.470 -0.000 0.000 0.265 132 S C 0.930 175.540 174.600 0.016 0.000 1.325 132 S CA -0.030 58.187 58.200 0.027 0.000 1.002 132 S CB 1.127 64.342 63.200 0.024 0.000 0.921 132 S HN 1.014 nan 8.310 nan 0.000 0.554 133 A N 1.955 124.782 122.820 0.012 0.000 2.448 133 A HA 0.537 4.857 4.320 -0.000 0.000 0.239 133 A C 0.107 177.700 177.584 0.015 0.000 1.080 133 A CA -0.140 51.905 52.037 0.014 0.000 0.779 133 A CB -0.255 18.755 19.000 0.015 0.000 1.026 133 A HN 0.848 nan 8.150 nan 0.000 0.499 134 M N -0.417 119.195 119.600 0.020 0.000 2.618 134 M HA 0.585 5.065 4.480 -0.000 0.000 0.281 134 M C -0.531 175.785 176.300 0.027 0.000 1.267 134 M CA -0.630 54.681 55.300 0.019 0.000 0.845 134 M CB 1.645 34.255 32.600 0.017 0.000 1.732 134 M HN 0.384 nan 8.290 nan 0.000 0.461 135 S N 1.105 116.820 115.700 0.026 0.000 2.549 135 S HA 0.264 4.734 4.470 -0.000 0.000 0.286 135 S C -0.150 174.478 174.600 0.047 0.000 1.314 135 S CA -0.468 57.751 58.200 0.032 0.000 1.062 135 S CB 0.130 63.346 63.200 0.027 0.000 0.865 135 S HN 0.539 nan 8.310 nan 0.000 0.498 136 R N 2.656 123.192 120.500 0.060 0.000 2.489 136 R HA 0.211 4.551 4.340 -0.000 0.000 0.287 136 R C -2.436 173.929 176.300 0.108 0.000 1.053 136 R CA -1.178 54.979 56.100 0.096 0.000 1.036 136 R CB -0.332 30.028 30.300 0.101 0.000 0.966 136 R HN 0.358 nan 8.270 nan 0.000 0.432 137 P HA 0.001 nan 4.420 nan 0.000 0.268 137 P C -0.561 176.832 177.300 0.154 0.000 1.204 137 P CA -0.013 63.141 63.100 0.089 0.000 0.768 137 P CB 0.453 32.178 31.700 0.040 0.000 0.842 138 I N 4.083 124.694 120.570 0.069 0.000 2.441 138 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 138 I C 0.398 176.402 176.117 -0.188 0.000 1.049 138 I CA 0.384 61.709 61.300 0.041 0.000 1.381 138 I CB 0.140 38.134 38.000 -0.011 0.000 1.409 138 I HN 0.187 nan 8.210 nan 0.000 0.523 139 I N 5.665 126.042 120.570 -0.321 0.000 2.533 139 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 139 I C -0.775 174.894 176.117 -0.746 0.000 1.056 139 I CA -0.773 60.142 61.300 -0.641 0.000 1.057 139 I CB 1.595 39.078 38.000 -0.861 0.000 1.240 139 I HN 0.418 nan 8.210 nan 0.000 0.423 140 H N 5.823 124.658 119.070 -0.392 0.000 2.476 140 H HA 0.492 5.048 4.556 -0.000 0.000 0.328 140 H C -1.171 173.930 175.328 -0.378 0.000 1.073 140 H CA -0.375 55.545 56.048 -0.213 0.000 1.229 140 H CB 1.472 31.179 29.762 -0.092 0.000 1.432 140 H HN 0.298 nan 8.280 nan 0.000 0.477 141 F N -0.445 119.559 119.950 0.090 0.000 2.538 141 F HA 0.304 4.831 4.527 0.000 0.000 0.325 141 F C 1.640 177.480 175.800 0.066 0.000 1.066 141 F CA -0.633 57.395 58.000 0.047 0.000 0.946 141 F CB 1.651 40.672 39.000 0.034 0.000 1.199 141 F HN 0.624 nan 8.300 nan 0.000 0.473 142 G N -0.054 108.883 108.800 0.228 0.000 2.408 142 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 142 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 142 G C 0.741 175.733 174.900 0.153 0.000 1.150 142 G CA 0.436 45.625 45.100 0.148 0.000 0.776 142 G HN 0.512 nan 8.290 nan 0.000 0.542 143 S N 0.828 116.636 115.700 0.179 0.000 2.481 143 S HA 0.115 4.585 4.470 -0.000 0.000 0.282 143 S C 1.121 175.823 174.600 0.171 0.000 1.243 143 S CA -0.317 57.974 58.200 0.152 0.000 1.078 143 S CB 0.393 63.671 63.200 0.131 0.000 0.916 143 S HN 0.231 nan 8.310 nan 0.000 0.495 144 D N 3.884 124.375 120.400 0.151 0.000 2.123 144 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 144 D C 1.271 177.660 176.300 0.149 0.000 0.992 144 D CA 1.571 55.658 54.000 0.144 0.000 0.833 144 D CB -0.400 40.472 40.800 0.121 0.000 0.954 144 D HN 0.847 nan 8.370 nan 0.000 0.455 145 Y N 1.771 122.110 120.300 0.064 0.000 2.070 145 Y HA -0.222 4.328 4.550 -0.000 0.000 0.280 145 Y C 2.135 178.076 175.900 0.067 0.000 1.148 145 Y CA 1.941 60.076 58.100 0.059 0.000 1.125 145 Y CB -0.198 38.272 38.460 0.016 0.000 0.975 145 Y HN -0.019 nan 8.280 nan 0.000 0.492 146 E N -0.409 119.807 120.200 0.026 0.000 2.085 146 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 146 E C 1.829 178.362 176.600 -0.113 0.000 0.994 146 E CA 1.417 57.697 56.400 -0.200 0.000 0.801 146 E CB -0.282 29.182 29.700 -0.395 0.000 0.743 146 E HN 0.547 nan 8.360 nan 0.000 0.453 147 D N 0.471 120.943 120.400 0.119 0.000 2.104 147 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 147 D C 2.027 178.459 176.300 0.219 0.000 0.994 147 D CA 1.321 55.514 54.000 0.321 0.000 0.830 147 D CB 0.044 41.023 40.800 0.299 0.000 0.959 147 D HN -0.025 nan 8.370 nan 0.000 0.452 148 R N -1.410 119.141 120.500 0.086 0.000 2.075 148 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 148 R C 2.313 178.591 176.300 -0.036 0.000 1.126 148 R CA 1.105 57.220 56.100 0.024 0.000 0.963 148 R CB -0.606 29.684 30.300 -0.016 0.000 0.858 148 R HN 0.321 nan 8.270 nan 0.000 0.435 149 Y N -0.030 120.112 120.300 -0.263 0.000 2.128 149 Y HA -0.339 4.211 4.550 -0.000 0.000 0.284 149 Y C 2.031 177.889 175.900 -0.070 0.000 1.154 149 Y CA 2.189 60.123 58.100 -0.276 0.000 1.149 149 Y CB -0.481 37.677 38.460 -0.504 0.000 0.976 149 Y HN 0.211 nan 8.280 nan 0.000 0.505 150 Y N 0.963 121.311 120.300 0.080 0.000 2.181 150 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 150 Y C 2.508 178.440 175.900 0.054 0.000 1.146 150 Y CA 1.850 60.034 58.100 0.140 0.000 1.164 150 Y CB -0.442 38.188 38.460 0.284 0.000 0.982 150 Y HN 0.020 nan 8.280 nan 0.000 0.515 151 R N 0.085 120.588 120.500 0.004 0.000 2.096 151 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 151 R C 2.000 178.213 176.300 -0.145 0.000 1.127 151 R CA 1.803 57.865 56.100 -0.064 0.000 0.968 151 R CB -0.210 30.112 30.300 0.037 0.000 0.861 151 R HN 0.527 nan 8.270 nan 0.000 0.440 152 E N -0.482 119.610 120.200 -0.179 0.000 2.318 152 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 152 E C 0.732 177.227 176.600 -0.174 0.000 0.998 152 E CA 0.421 56.718 56.400 -0.172 0.000 0.859 152 E CB 0.277 29.864 29.700 -0.188 0.000 0.812 152 E HN 0.339 nan 8.360 nan 0.000 0.492 153 N N 0.500 118.970 118.700 -0.384 0.000 2.160 153 N HA 0.078 4.818 4.740 -0.000 0.000 0.226 153 N C 1.563 176.647 175.510 -0.711 0.000 1.256 153 N CA 0.072 52.771 53.050 -0.585 0.000 0.890 153 N CB 0.520 38.481 38.487 -0.876 0.000 1.116 153 N HN 0.209 nan 8.380 nan 0.000 0.517 154 M N 0.540 119.834 119.600 -0.510 0.000 2.267 154 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 154 M C 1.925 178.038 176.300 -0.311 0.000 1.063 154 M CA 1.432 56.453 55.300 -0.465 0.000 1.090 154 M CB -1.017 31.134 32.600 -0.748 0.000 1.392 154 M HN 0.091 nan 8.290 nan 0.000 0.422 155 H N 0.344 119.247 119.070 -0.278 0.000 2.518 155 H HA -0.005 4.551 4.556 -0.000 0.000 0.289 155 H C 1.588 176.775 175.328 -0.234 0.000 1.051 155 H CA 1.429 57.359 56.048 -0.196 0.000 1.280 155 H CB -0.671 28.992 29.762 -0.165 0.000 1.380 155 H HN 0.439 nan 8.280 nan 0.000 0.566 156 R N -0.045 119.881 120.500 -0.958 0.000 2.189 156 R HA 0.088 4.428 4.340 -0.000 0.000 0.218 156 R C 0.092 176.098 176.300 -0.489 0.000 1.074 156 R CA 0.560 56.188 56.100 -0.787 0.000 0.991 156 R CB 0.069 29.763 30.300 -1.011 0.000 0.883 156 R HN 0.336 nan 8.270 nan 0.000 0.457 157 Y N 0.205 120.455 120.300 -0.084 0.000 2.432 157 Y HA 0.353 4.903 4.550 -0.000 0.000 0.322 157 Y C -1.720 174.172 175.900 -0.012 0.000 1.246 157 Y CA -3.229 54.839 58.100 -0.052 0.000 1.268 157 Y CB 0.161 38.595 38.460 -0.044 0.000 1.276 157 Y HN -0.069 nan 8.280 nan 0.000 0.499 158 P HA 0.027 nan 4.420 nan 0.000 0.272 158 P C -0.454 176.902 177.300 0.094 0.000 1.240 158 P CA -0.217 62.952 63.100 0.115 0.000 0.791 158 P CB 0.626 32.391 31.700 0.108 0.000 0.978 159 N N -1.063 117.678 118.700 0.068 0.000 2.235 159 N HA 0.061 4.801 4.740 -0.000 0.000 0.231 159 N C -0.244 175.286 175.510 0.033 0.000 1.177 159 N CA -0.168 52.914 53.050 0.055 0.000 0.874 159 N CB 0.327 38.843 38.487 0.048 0.000 1.097 159 N HN 0.393 nan 8.380 nan 0.000 0.518 160 Q N -0.197 119.615 119.800 0.020 0.000 2.421 160 Q HA 0.632 4.972 4.340 -0.000 0.000 0.280 160 Q C -1.136 174.847 176.000 -0.029 0.000 1.085 160 Q CA -1.252 54.542 55.803 -0.015 0.000 0.807 160 Q CB 3.263 31.963 28.738 -0.064 0.000 1.405 160 Q HN 0.108 nan 8.270 nan 0.000 0.419 161 V N -2.060 117.839 119.914 -0.025 0.000 2.914 161 V HA 0.601 4.721 4.120 -0.000 0.000 0.314 161 V C -1.362 174.714 176.094 -0.030 0.000 1.084 161 V CA -0.848 61.458 62.300 0.008 0.000 0.963 161 V CB 1.135 33.010 31.823 0.086 0.000 1.025 161 V HN 0.682 nan 8.190 nan 0.000 0.432 162 Y N 3.426 123.772 120.300 0.078 0.000 2.299 162 Y HA 0.719 5.269 4.550 -0.000 0.000 0.326 162 Y C 0.047 175.975 175.900 0.047 0.000 1.164 162 Y CA 0.176 58.290 58.100 0.023 0.000 1.234 162 Y CB 1.404 39.788 38.460 -0.127 0.000 1.219 162 Y HN 0.873 nan 8.280 nan 0.000 0.497 163 Y N -0.667 119.673 120.300 0.067 0.000 2.609 163 Y HA 0.570 5.120 4.550 -0.000 0.000 0.336 163 Y C -1.021 174.846 175.900 -0.054 0.000 1.129 163 Y CA -1.953 56.052 58.100 -0.159 0.000 1.040 163 Y CB 1.084 39.347 38.460 -0.330 0.000 1.310 163 Y HN 0.527 nan 8.280 nan 0.000 0.460 164 R N 2.986 123.447 120.500 -0.064 0.000 2.267 164 R HA 0.434 4.774 4.340 -0.000 0.000 0.319 164 R C -2.669 173.732 176.300 0.168 0.000 1.067 164 R CA -1.519 54.595 56.100 0.024 0.000 0.936 164 R CB 0.528 30.851 30.300 0.037 0.000 1.006 164 R HN 0.505 nan 8.270 nan 0.000 0.452 165 P HA -0.120 nan 4.420 nan 0.000 0.266 165 P C -0.477 176.978 177.300 0.258 0.000 1.193 165 P CA 0.081 63.344 63.100 0.272 0.000 0.770 165 P CB 0.430 32.204 31.700 0.124 0.000 0.836 166 M N 3.854 123.589 119.600 0.225 0.000 2.356 166 M HA 0.089 4.569 4.480 -0.000 0.000 0.348 166 M C 0.042 176.163 176.300 -0.298 0.000 1.595 166 M CA 0.963 56.200 55.300 -0.105 0.000 1.095 166 M CB -0.716 31.635 32.600 -0.415 0.000 1.963 166 M HN 0.348 nan 8.290 nan 0.000 0.459 167 D N 2.880 123.146 120.400 -0.224 0.000 2.846 167 D HA 0.214 4.854 4.640 -0.000 0.000 0.273 167 D C 0.292 176.498 176.300 -0.157 0.000 1.145 167 D CA -0.336 53.583 54.000 -0.135 0.000 1.091 167 D CB 0.062 40.863 40.800 0.002 0.000 1.364 167 D HN 0.584 nan 8.370 nan 0.000 0.613 168 E N -0.674 119.413 120.200 -0.188 0.000 2.418 168 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 168 E C 0.589 177.019 176.600 -0.283 0.000 1.026 168 E CA 0.980 57.231 56.400 -0.249 0.000 0.862 168 E CB -0.441 29.008 29.700 -0.418 0.000 0.799 168 E HN 0.546 nan 8.360 nan 0.000 0.518 169 Y N 1.416 121.760 120.300 0.073 0.000 2.449 169 Y HA 0.270 4.820 4.550 -0.000 0.000 0.254 169 Y C 1.008 176.953 175.900 0.075 0.000 1.140 169 Y CA -0.472 57.668 58.100 0.067 0.000 1.272 169 Y CB 0.277 38.772 38.460 0.059 0.000 1.114 169 Y HN -0.153 nan 8.280 nan 0.000 0.525 170 S N 2.401 118.201 115.700 0.167 0.000 2.572 170 S HA 0.290 4.760 4.470 -0.000 0.000 0.279 170 S C 0.139 174.843 174.600 0.172 0.000 1.341 170 S CA -0.437 57.878 58.200 0.192 0.000 1.043 170 S CB 0.293 63.601 63.200 0.179 0.000 0.887 170 S HN 0.599 nan 8.310 nan 0.000 0.516 171 N N 0.181 118.981 118.700 0.167 0.000 2.825 171 N HA 0.179 4.919 4.740 -0.000 0.000 0.253 171 N C 0.201 175.611 175.510 -0.166 0.000 1.426 171 N CA -0.945 52.150 53.050 0.075 0.000 0.851 171 N CB 0.542 39.056 38.487 0.045 0.000 1.470 171 N HN 0.471 nan 8.380 nan 0.000 0.517 172 Q N 0.024 119.502 119.800 -0.536 0.000 2.045 172 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 172 Q C 1.116 176.900 176.000 -0.359 0.000 0.991 172 Q CA 2.432 57.634 55.803 -1.003 0.000 0.851 172 Q CB -0.290 27.955 28.738 -0.822 0.000 0.911 172 Q HN 0.671 nan 8.270 nan 0.000 0.418 173 N N 0.736 119.330 118.700 -0.176 0.000 2.018 173 N HA -0.231 4.509 4.740 -0.000 0.000 0.196 173 N C 1.316 176.837 175.510 0.018 0.000 1.043 173 N CA 2.222 55.234 53.050 -0.064 0.000 0.856 173 N CB -0.399 38.056 38.487 -0.054 0.000 1.042 173 N HN 0.527 nan 8.380 nan 0.000 0.423 174 N N -0.714 118.010 118.700 0.040 0.000 2.354 174 N HA -0.098 4.642 4.740 -0.000 0.000 0.179 174 N C 1.691 177.311 175.510 0.184 0.000 1.021 174 N CA 0.719 53.832 53.050 0.105 0.000 0.887 174 N CB -1.009 37.526 38.487 0.080 0.000 0.974 174 N HN 0.419 nan 8.380 nan 0.000 0.437 175 F N 1.093 121.053 119.950 0.018 0.000 2.113 175 F HA -0.028 4.499 4.527 -0.000 0.000 0.297 175 F C 1.914 177.750 175.800 0.061 0.000 1.103 175 F CA 1.024 59.066 58.000 0.071 0.000 1.248 175 F CB -0.061 39.007 39.000 0.112 0.000 0.999 175 F HN -0.079 nan 8.300 nan 0.000 0.475 176 V N 0.104 120.199 119.914 0.302 0.000 2.358 176 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 176 V C 2.260 178.406 176.094 0.086 0.000 1.047 176 V CA 2.309 64.720 62.300 0.185 0.000 1.035 176 V CB -1.147 30.741 31.823 0.110 0.000 0.658 176 V HN 0.520 nan 8.190 nan 0.000 0.452 177 H N 0.901 119.976 119.070 0.008 0.000 2.265 177 H HA -0.227 4.329 4.556 -0.000 0.000 0.293 177 H C 2.091 177.399 175.328 -0.032 0.000 1.089 177 H CA 2.520 58.561 56.048 -0.012 0.000 1.244 177 H CB -0.243 29.514 29.762 -0.008 0.000 1.355 177 H HN 0.396 nan 8.280 nan 0.000 0.485 178 D N -0.541 119.814 120.400 -0.074 0.000 2.097 178 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 178 D C 2.570 178.757 176.300 -0.189 0.000 0.984 178 D CA 1.324 55.234 54.000 -0.150 0.000 0.826 178 D CB -1.080 39.686 40.800 -0.056 0.000 0.973 178 D HN 0.471 nan 8.370 nan 0.000 0.460 179 c N 0.526 119.013 118.600 -0.188 0.000 2.413 179 c HA -0.124 4.446 4.570 -0.000 0.000 0.276 179 c C 2.824 176.860 174.090 -0.090 0.000 1.248 179 c CA 0.651 56.898 56.329 -0.137 0.000 1.742 179 c CB -0.935 41.504 42.510 -0.119 0.000 2.017 179 c HN 0.097 nan 8.230 nan 0.000 0.481 180 V N 1.767 121.623 119.914 -0.097 0.000 2.307 180 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 180 V C 2.455 178.470 176.094 -0.132 0.000 1.045 180 V CA 2.375 64.621 62.300 -0.090 0.000 1.024 180 V CB -0.812 30.962 31.823 -0.082 0.000 0.651 180 V HN 0.562 nan 8.190 nan 0.000 0.449 181 N N 0.286 118.861 118.700 -0.209 0.000 2.043 181 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 181 N C 1.766 177.160 175.510 -0.193 0.000 1.037 181 N CA 1.974 54.898 53.050 -0.210 0.000 0.851 181 N CB -0.370 37.949 38.487 -0.280 0.000 1.027 181 N HN 0.442 nan 8.380 nan 0.000 0.422 182 I N 0.643 121.064 120.570 -0.250 0.000 2.202 182 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 182 I C 2.104 178.057 176.117 -0.274 0.000 1.091 182 I CA 1.047 62.110 61.300 -0.396 0.000 1.368 182 I CB -0.633 36.978 38.000 -0.649 0.000 1.058 182 I HN 0.081 nan 8.210 nan 0.000 0.410 183 T N 1.255 115.750 114.554 -0.099 0.000 2.708 183 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 183 T C 1.951 176.679 174.700 0.046 0.000 1.037 183 T CA 1.446 63.590 62.100 0.073 0.000 1.146 183 T CB -0.274 68.650 68.868 0.093 0.000 0.865 183 T HN 0.234 nan 8.240 nan 0.000 0.435 184 I N 0.789 121.350 120.570 -0.014 0.000 2.252 184 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 184 I C 2.588 178.720 176.117 0.025 0.000 1.102 184 I CA 1.234 62.540 61.300 0.010 0.000 1.385 184 I CB -0.293 37.690 38.000 -0.028 0.000 1.064 184 I HN 0.197 nan 8.210 nan 0.000 0.414 185 K N 0.714 121.085 120.400 -0.049 0.000 2.057 185 K HA -0.283 4.037 4.320 -0.000 0.000 0.207 185 K C 2.259 178.819 176.600 -0.066 0.000 1.049 185 K CA 1.637 57.885 56.287 -0.065 0.000 0.931 185 K CB -0.054 32.378 32.500 -0.114 0.000 0.714 185 K HN 0.044 nan 8.250 nan 0.000 0.440 186 Q N 0.101 119.830 119.800 -0.118 0.000 2.119 186 Q HA -0.182 4.158 4.340 -0.000 0.000 0.201 186 Q C 1.920 177.924 176.000 0.005 0.000 0.972 186 Q CA 1.697 57.413 55.803 -0.144 0.000 0.847 186 Q CB -0.333 28.168 28.738 -0.396 0.000 0.903 186 Q HN 0.517 nan 8.270 nan 0.000 0.433 187 H N -1.091 117.979 119.070 0.000 0.000 2.387 187 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 187 H C 1.238 176.583 175.328 0.028 0.000 1.090 187 H CA 1.797 57.873 56.048 0.046 0.000 1.332 187 H CB 0.380 30.183 29.762 0.069 0.000 1.386 187 H HN 0.295 nan 8.280 nan 0.000 0.516 188 T N 0.720 115.298 114.554 0.040 0.000 2.708 188 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 188 T C 2.342 177.003 174.700 -0.065 0.000 1.037 188 T CA 1.385 63.476 62.100 -0.015 0.000 1.146 188 T CB -0.511 68.367 68.868 0.018 0.000 0.865 188 T HN 0.109 nan 8.240 nan 0.000 0.435 189 V N 1.842 121.725 119.914 -0.051 0.000 2.219 189 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 189 V C 2.822 178.876 176.094 -0.068 0.000 1.053 189 V CA 2.371 64.639 62.300 -0.052 0.000 1.009 189 V CB -1.491 30.303 31.823 -0.049 0.000 0.636 189 V HN 0.515 nan 8.190 nan 0.000 0.445 190 T N -0.320 114.189 114.554 -0.075 0.000 2.685 190 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 190 T C 1.320 175.953 174.700 -0.111 0.000 1.034 190 T CA 2.018 64.075 62.100 -0.072 0.000 1.149 190 T CB -0.446 68.400 68.868 -0.037 0.000 0.860 190 T HN 0.552 nan 8.240 nan 0.000 0.449 191 T N 1.611 116.045 114.554 -0.201 0.000 3.467 191 T HA 0.158 4.508 4.350 -0.000 0.000 0.232 191 T C 1.336 175.978 174.700 -0.096 0.000 0.876 191 T CA 0.118 62.112 62.100 -0.177 0.000 0.939 191 T CB -0.184 68.511 68.868 -0.287 0.000 1.165 191 T HN 0.301 nan 8.240 nan 0.000 0.615 192 T N 1.869 116.384 114.554 -0.066 0.000 3.107 192 T HA 0.043 4.393 4.350 -0.000 0.000 0.249 192 T C 1.407 176.090 174.700 -0.028 0.000 1.096 192 T CA 0.161 62.237 62.100 -0.040 0.000 1.012 192 T CB -0.286 68.563 68.868 -0.032 0.000 0.977 192 T HN 0.671 nan 8.240 nan 0.000 0.527 199 T N 0.169 114.757 114.554 0.057 0.000 2.726 199 T HA 0.388 4.738 4.350 -0.000 0.000 0.294 199 T C 0.950 175.650 174.700 0.001 0.000 1.013 199 T CA 0.107 62.219 62.100 0.019 0.000 0.996 199 T CB 0.151 69.020 68.868 0.001 0.000 1.016 199 T HN 0.580 nan 8.240 nan 0.000 0.529 200 E N 0.156 120.341 120.200 -0.025 0.000 2.077 200 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 200 E C 2.331 178.895 176.600 -0.060 0.000 0.989 200 E CA 1.591 57.970 56.400 -0.036 0.000 0.800 200 E CB -0.445 29.228 29.700 -0.044 0.000 0.746 200 E HN 0.732 nan 8.360 nan 0.000 0.452 201 T N 1.282 115.775 114.554 -0.101 0.000 2.684 201 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 201 T C 1.359 175.984 174.700 -0.124 0.000 1.036 201 T CA 1.481 63.476 62.100 -0.174 0.000 1.148 201 T CB -0.305 68.374 68.868 -0.315 0.000 0.863 201 T HN 0.131 nan 8.240 nan 0.000 0.436 202 D N 0.629 121.013 120.400 -0.026 0.000 2.144 202 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 202 D C 2.256 178.594 176.300 0.064 0.000 0.984 202 D CA 0.701 54.796 54.000 0.158 0.000 0.834 202 D CB -0.374 40.577 40.800 0.252 0.000 0.955 202 D HN 0.204 nan 8.370 nan 0.000 0.465 203 V N 1.107 121.034 119.914 0.021 0.000 2.343 203 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 203 V C 2.493 178.552 176.094 -0.058 0.000 1.051 203 V CA 1.561 63.855 62.300 -0.010 0.000 1.036 203 V CB -0.390 31.431 31.823 -0.003 0.000 0.654 203 V HN 0.164 nan 8.190 nan 0.000 0.451 204 K N -0.705 119.656 120.400 -0.065 0.000 2.026 204 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 204 K C 2.260 178.798 176.600 -0.103 0.000 1.048 204 K CA 1.491 57.734 56.287 -0.073 0.000 0.929 204 K CB -0.113 32.338 32.500 -0.083 0.000 0.713 204 K HN 0.229 nan 8.250 nan 0.000 0.439 205 M N 0.274 119.785 119.600 -0.148 0.000 2.086 205 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 205 M C 2.239 178.288 176.300 -0.419 0.000 1.067 205 M CA 1.424 56.606 55.300 -0.196 0.000 1.116 205 M CB -0.822 31.752 32.600 -0.044 0.000 1.348 205 M HN 0.260 nan 8.290 nan 0.000 0.407 206 M N 0.589 119.861 119.600 -0.546 0.000 2.080 206 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 206 M C 2.128 178.272 176.300 -0.259 0.000 1.068 206 M CA 1.999 56.992 55.300 -0.513 0.000 1.109 206 M CB -0.995 31.427 32.600 -0.296 0.000 1.342 206 M HN 0.429 nan 8.290 nan 0.000 0.405 207 E N -0.816 119.287 120.200 -0.161 0.000 2.110 207 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 207 E C 2.085 178.634 176.600 -0.086 0.000 0.988 207 E CA 1.143 57.483 56.400 -0.099 0.000 0.804 207 E CB -0.466 29.197 29.700 -0.062 0.000 0.745 207 E HN 0.258 nan 8.360 nan 0.000 0.458 208 R N 1.089 121.540 120.500 -0.082 0.000 2.073 208 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 208 R C 2.324 178.561 176.300 -0.106 0.000 1.134 208 R CA 1.323 57.377 56.100 -0.076 0.000 0.952 208 R CB -0.884 29.400 30.300 -0.027 0.000 0.850 208 R HN 0.240 nan 8.270 nan 0.000 0.433 209 V N -0.470 119.373 119.914 -0.118 0.000 2.453 209 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 209 V C 1.928 178.003 176.094 -0.032 0.000 1.048 209 V CA 1.668 63.936 62.300 -0.053 0.000 1.049 209 V CB -0.049 31.813 31.823 0.066 0.000 0.672 209 V HN 0.212 nan 8.190 nan 0.000 0.457 210 V N 0.298 120.177 119.914 -0.058 0.000 2.295 210 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 210 V C 2.483 178.570 176.094 -0.012 0.000 1.049 210 V CA 2.548 64.830 62.300 -0.031 0.000 1.024 210 V CB -0.717 31.076 31.823 -0.050 0.000 0.648 210 V HN 0.743 nan 8.190 nan 0.000 0.447 211 E N -0.332 119.852 120.200 -0.026 0.000 2.085 211 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 211 E C 2.300 178.900 176.600 0.000 0.000 0.994 211 E CA 1.609 58.003 56.400 -0.010 0.000 0.801 211 E CB -0.097 29.589 29.700 -0.023 0.000 0.743 211 E HN 0.656 nan 8.360 nan 0.000 0.453 212 Q N -0.338 119.450 119.800 -0.019 0.000 2.084 212 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 212 Q C 2.324 178.333 176.000 0.014 0.000 0.978 212 Q CA 1.703 57.498 55.803 -0.014 0.000 0.844 212 Q CB -0.086 28.628 28.738 -0.041 0.000 0.898 212 Q HN 0.446 nan 8.270 nan 0.000 0.426 213 M N -0.526 119.088 119.600 0.023 0.000 2.229 213 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 213 M C 2.387 178.725 176.300 0.062 0.000 1.063 213 M CA 0.861 56.184 55.300 0.038 0.000 1.114 213 M CB -0.265 32.359 32.600 0.040 0.000 1.387 213 M HN 0.321 nan 8.290 nan 0.000 0.420 214 c N 0.390 119.038 118.600 0.081 0.000 2.440 214 c HA -0.101 4.469 4.570 -0.000 0.000 0.278 214 c C 2.607 176.822 174.090 0.208 0.000 1.295 214 c CA 0.558 56.983 56.329 0.159 0.000 1.738 214 c CB -0.874 41.714 42.510 0.131 0.000 1.987 214 c HN 0.503 nan 8.230 nan 0.000 0.492 215 I N 0.631 121.273 120.570 0.119 0.000 2.179 215 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 215 I C 2.548 178.711 176.117 0.078 0.000 1.088 215 I CA 1.683 63.042 61.300 0.100 0.000 1.357 215 I CB -0.820 37.207 38.000 0.045 0.000 1.051 215 I HN 0.301 nan 8.210 nan 0.000 0.409 216 T N -0.246 114.334 114.554 0.042 0.000 2.720 216 T HA -0.289 4.061 4.350 -0.000 0.000 0.268 216 T C 1.850 176.531 174.700 -0.032 0.000 1.037 216 T CA 1.613 63.716 62.100 0.005 0.000 1.144 216 T CB -0.274 68.597 68.868 0.005 0.000 0.864 216 T HN 0.241 nan 8.240 nan 0.000 0.444 217 Q N -0.020 119.779 119.800 -0.000 0.000 2.124 217 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 217 Q C 1.884 177.735 176.000 -0.249 0.000 0.977 217 Q CA 1.435 57.194 55.803 -0.074 0.000 0.850 217 Q CB -0.596 28.147 28.738 0.009 0.000 0.901 217 Q HN 0.717 nan 8.270 nan 0.000 0.429 218 Y N 0.831 120.896 120.300 -0.391 0.000 2.224 218 Y HA -0.194 4.356 4.550 -0.000 0.000 0.289 218 Y C 1.655 177.255 175.900 -0.500 0.000 1.146 218 Y CA 2.117 59.691 58.100 -0.876 0.000 1.182 218 Y CB 0.013 38.063 38.460 -0.683 0.000 0.983 218 Y HN 0.234 nan 8.280 nan 0.000 0.524 219 E N -0.205 119.795 120.200 -0.333 0.000 2.051 219 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 219 E C 2.279 178.686 176.600 -0.323 0.000 0.991 219 E CA 1.332 57.552 56.400 -0.300 0.000 0.799 219 E CB -0.154 29.480 29.700 -0.111 0.000 0.748 219 E HN 0.462 nan 8.360 nan 0.000 0.449 220 R N 0.747 121.089 120.500 -0.265 0.000 2.094 220 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 220 R C 2.305 178.432 176.300 -0.289 0.000 1.137 220 R CA 1.468 57.431 56.100 -0.227 0.000 0.943 220 R CB -0.197 29.997 30.300 -0.177 0.000 0.850 220 R HN 0.129 nan 8.270 nan 0.000 0.433 221 E N 0.360 120.317 120.200 -0.405 0.000 2.072 221 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 221 E C 2.128 178.493 176.600 -0.392 0.000 0.985 221 E CA 1.716 57.895 56.400 -0.368 0.000 0.801 221 E CB -0.293 29.165 29.700 -0.403 0.000 0.750 221 E HN 0.373 nan 8.360 nan 0.000 0.452 222 S N 0.610 115.931 115.700 -0.632 0.000 2.402 222 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 222 S C 2.016 176.458 174.600 -0.263 0.000 1.021 222 S CA 0.893 58.781 58.200 -0.519 0.000 0.974 222 S CB -0.196 62.461 63.200 -0.905 0.000 0.800 222 S HN 0.170 nan 8.310 nan 0.000 0.484 223 Q N 1.127 120.760 119.800 -0.278 0.000 2.083 223 Q HA 0.223 4.563 4.340 -0.000 0.000 0.198 223 Q C 2.578 178.376 176.000 -0.336 0.000 0.969 223 Q CA 1.230 56.927 55.803 -0.177 0.000 0.838 223 Q CB -0.508 28.158 28.738 -0.120 0.000 0.900 223 Q HN 0.737 nan 8.270 nan 0.000 0.436 224 A N -0.099 122.508 122.820 -0.355 0.000 1.933 224 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 224 A C 1.816 178.970 177.584 -0.716 0.000 1.175 224 A CA 1.253 52.995 52.037 -0.491 0.000 0.628 224 A CB -0.709 18.149 19.000 -0.237 0.000 0.814 224 A HN 0.516 nan 8.150 nan 0.000 0.444 225 Y N -1.240 118.742 120.300 -0.531 0.000 2.373 225 Y HA 0.124 4.674 4.550 -0.000 0.000 0.293 225 Y C 0.110 175.839 175.900 -0.286 0.000 1.129 225 Y CA 0.251 58.142 58.100 -0.348 0.000 1.226 225 Y CB -0.167 38.175 38.460 -0.196 0.000 1.000 225 Y HN 0.427 nan 8.280 nan 0.000 0.549 226 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 226 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 226 Y CA 0.000 58.069 58.100 -0.052 0.000 1.940 226 Y CB 0.000 38.399 38.460 -0.101 0.000 1.050 226 Y HN 0.000 nan 8.280 nan 0.000 0.758