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 3o79_1_A DATA FIRST_RESID 126 DATA SEQUENCE GGYMLGSAMS RPLIHFGNDY EDRYYRENMY RYPNQVYYRP VDQYSNQNSF DATA SEQUENCE VHDcVNITVK QHTVTTTTKG ENFTETDIKI MERVVEQMcI TQYQQES 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 3.916 3.960 -0.074 0.000 0.244 126 G C 0.000 174.774 174.900 -0.211 0.000 0.946 126 G CA 0.000 45.024 45.100 -0.126 0.000 0.502 127 G N -0.334 108.329 108.800 -0.229 0.000 3.217 127 G HA2 0.741 4.657 3.960 -0.074 0.000 0.213 127 G HA3 0.741 4.657 3.960 -0.074 0.000 0.213 127 G C -1.234 173.375 174.900 -0.484 0.000 1.294 127 G CA -0.980 43.911 45.100 -0.348 0.000 0.987 127 G HN 0.559 nan 8.290 nan 0.000 0.584 128 Y N -0.758 119.572 120.300 0.050 0.000 2.567 128 Y HA 0.563 5.067 4.550 -0.077 0.000 0.333 128 Y C 0.893 176.773 175.900 -0.033 0.000 1.106 128 Y CA -0.844 57.279 58.100 0.039 0.000 1.157 128 Y CB 1.830 40.360 38.460 0.117 0.000 1.277 128 Y HN 0.161 nan 8.280 nan 0.000 0.490 129 M N 2.338 121.897 119.600 -0.069 0.000 2.233 129 M HA 0.201 4.637 4.480 -0.074 0.000 0.350 129 M C -1.213 174.822 176.300 -0.441 0.000 1.176 129 M CA -0.401 54.681 55.300 -0.362 0.000 1.150 129 M CB 0.726 32.859 32.600 -0.779 0.000 1.530 129 M HN 0.376 nan 8.290 nan 0.000 0.459 130 L N 3.354 124.414 121.223 -0.272 0.000 2.345 130 L HA 0.562 4.858 4.340 -0.074 0.000 0.274 130 L C 0.121 176.941 176.870 -0.083 0.000 0.999 130 L CA -0.073 54.592 54.840 -0.293 0.000 0.849 130 L CB 0.975 42.822 42.059 -0.354 0.000 1.220 130 L HN 0.710 nan 8.230 nan 0.000 0.422 131 G N 2.786 111.665 108.800 0.132 0.000 2.690 131 G HA2 0.306 4.221 3.960 -0.074 0.000 0.239 131 G HA3 0.306 4.221 3.960 -0.074 0.000 0.239 131 G C -0.119 174.811 174.900 0.050 0.000 1.233 131 G CA 0.088 45.306 45.100 0.197 0.000 0.847 131 G HN 0.884 nan 8.290 nan 0.000 0.588 132 S N -0.225 115.507 115.700 0.054 0.000 2.592 132 S HA 0.569 4.994 4.470 -0.074 0.000 0.271 132 S C 0.571 175.183 174.600 0.019 0.000 1.326 132 S CA -0.168 58.047 58.200 0.025 0.000 1.024 132 S CB 1.399 64.615 63.200 0.027 0.000 0.921 132 S HN 1.377 nan 8.310 nan 0.000 0.527 133 A N 3.398 126.225 122.820 0.012 0.000 2.498 133 A HA 0.495 4.771 4.320 -0.074 0.000 0.239 133 A C 0.323 177.923 177.584 0.027 0.000 1.068 133 A CA -0.340 51.708 52.037 0.019 0.000 0.766 133 A CB -0.492 18.519 19.000 0.019 0.000 1.003 133 A HN 1.084 nan 8.150 nan 0.000 0.497 134 M N 1.307 120.928 119.600 0.035 0.000 2.691 134 M HA 0.653 5.089 4.480 -0.074 0.000 0.293 134 M C -0.132 176.201 176.300 0.054 0.000 1.259 134 M CA -0.562 54.762 55.300 0.039 0.000 0.827 134 M CB 1.910 34.532 32.600 0.036 0.000 1.753 134 M HN 0.658 nan 8.290 nan 0.000 0.465 135 S N 0.697 116.430 115.700 0.054 0.000 2.549 135 S HA 0.342 4.768 4.470 -0.074 0.000 0.283 135 S C -0.129 174.524 174.600 0.089 0.000 1.320 135 S CA -0.698 57.544 58.200 0.069 0.000 1.058 135 S CB 0.215 63.448 63.200 0.056 0.000 0.882 135 S HN 0.748 nan 8.310 nan 0.000 0.498 136 R N 3.037 123.609 120.500 0.120 0.000 2.484 136 R HA 0.182 4.477 4.340 -0.074 0.000 0.293 136 R C -2.051 174.353 176.300 0.172 0.000 1.023 136 R CA -1.041 55.163 56.100 0.174 0.000 1.037 136 R CB -0.341 30.096 30.300 0.228 0.000 0.951 136 R HN 0.552 nan 8.270 nan 0.000 0.418 137 P HA -0.035 nan 4.420 nan 0.000 0.269 137 P C -0.566 176.867 177.300 0.222 0.000 1.209 137 P CA -0.422 62.769 63.100 0.152 0.000 0.776 137 P CB 0.584 32.344 31.700 0.100 0.000 0.876 138 L N 3.837 125.144 121.223 0.141 0.000 2.410 138 L HA 0.217 4.513 4.340 -0.074 0.000 0.273 138 L C 0.103 177.063 176.870 0.150 0.000 1.144 138 L CA 0.464 55.394 54.840 0.151 0.000 0.863 138 L CB -0.601 41.502 42.059 0.073 0.000 1.140 138 L HN 0.250 nan 8.230 nan 0.000 0.463 139 I N 4.224 124.930 120.570 0.227 0.000 2.512 139 I HA 0.179 4.305 4.170 -0.074 0.000 0.287 139 I C -0.938 175.278 176.117 0.166 0.000 1.069 139 I CA -0.872 60.456 61.300 0.048 0.000 1.056 139 I CB 1.604 39.456 38.000 -0.246 0.000 1.229 139 I HN 0.440 nan 8.210 nan 0.000 0.429 140 H N 6.851 125.903 119.070 -0.029 0.000 3.008 140 H HA 0.362 4.874 4.556 -0.075 0.000 0.268 140 H C -1.027 174.287 175.328 -0.022 0.000 1.323 140 H CA -0.776 55.294 56.048 0.036 0.000 1.401 140 H CB -0.055 29.715 29.762 0.015 0.000 1.556 140 H HN 0.257 nan 8.280 nan 0.000 0.502 141 F N 2.228 122.286 119.950 0.180 0.000 2.484 141 F HA 0.126 4.608 4.527 -0.075 0.000 0.360 141 F C 1.928 177.721 175.800 -0.011 0.000 1.101 141 F CA 0.670 58.692 58.000 0.036 0.000 1.251 141 F CB 1.152 40.168 39.000 0.027 0.000 1.132 141 F HN 0.659 nan 8.300 nan 0.000 0.570 142 G N 2.294 111.118 108.800 0.040 0.000 2.422 142 G HA2 -0.263 3.653 3.960 -0.074 0.000 0.218 142 G HA3 -0.263 3.653 3.960 -0.074 0.000 0.218 142 G C 0.750 175.690 174.900 0.067 0.000 1.146 142 G CA 0.141 45.229 45.100 -0.020 0.000 0.769 142 G HN 0.569 nan 8.290 nan 0.000 0.547 143 N N 1.024 119.798 118.700 0.125 0.000 2.420 143 N HA 0.025 4.720 4.740 -0.074 0.000 0.262 143 N C 0.136 175.738 175.510 0.154 0.000 1.144 143 N CA -0.161 52.960 53.050 0.119 0.000 0.952 143 N CB 0.957 39.507 38.487 0.104 0.000 1.081 143 N HN -0.020 nan 8.380 nan 0.000 0.480 144 D N 2.525 123.013 120.400 0.146 0.000 2.144 144 D HA -0.198 4.397 4.640 -0.074 0.000 0.199 144 D C 1.293 177.686 176.300 0.156 0.000 0.984 144 D CA 1.258 55.352 54.000 0.157 0.000 0.834 144 D CB -0.256 40.624 40.800 0.134 0.000 0.955 144 D HN 0.715 nan 8.370 nan 0.000 0.465 145 Y N 1.645 121.971 120.300 0.043 0.000 2.200 145 Y HA -0.130 4.375 4.550 -0.074 0.000 0.290 145 Y C 2.007 177.919 175.900 0.020 0.000 1.137 145 Y CA 1.544 59.668 58.100 0.040 0.000 1.163 145 Y CB 0.002 38.469 38.460 0.013 0.000 0.988 145 Y HN -0.057 nan 8.280 nan 0.000 0.518 146 E N -0.191 120.025 120.200 0.028 0.000 2.110 146 E HA -0.246 4.060 4.350 -0.074 0.000 0.193 146 E C 1.723 178.143 176.600 -0.299 0.000 0.988 146 E CA 1.373 57.632 56.400 -0.236 0.000 0.804 146 E CB -0.232 29.285 29.700 -0.304 0.000 0.745 146 E HN 0.549 nan 8.360 nan 0.000 0.458 147 D N 0.602 120.978 120.400 -0.040 0.000 2.092 147 D HA -0.201 4.395 4.640 -0.074 0.000 0.193 147 D C 2.026 178.371 176.300 0.076 0.000 0.994 147 D CA 1.298 55.383 54.000 0.140 0.000 0.828 147 D CB 0.047 41.005 40.800 0.264 0.000 0.963 147 D HN -0.040 nan 8.370 nan 0.000 0.450 148 R N -1.414 119.090 120.500 0.008 0.000 2.075 148 R HA -0.176 4.120 4.340 -0.074 0.000 0.232 148 R C 2.269 178.531 176.300 -0.062 0.000 1.126 148 R CA 1.072 57.151 56.100 -0.035 0.000 0.963 148 R CB -0.522 29.743 30.300 -0.060 0.000 0.858 148 R HN 0.342 nan 8.270 nan 0.000 0.435 149 Y N -0.153 119.978 120.300 -0.281 0.000 2.181 149 Y HA -0.305 4.198 4.550 -0.078 0.000 0.288 149 Y C 2.101 177.975 175.900 -0.044 0.000 1.146 149 Y CA 1.933 59.882 58.100 -0.252 0.000 1.164 149 Y CB -0.318 37.913 38.460 -0.382 0.000 0.982 149 Y HN 0.179 nan 8.280 nan 0.000 0.515 150 Y N 1.185 121.472 120.300 -0.023 0.000 2.165 150 Y HA -0.250 4.253 4.550 -0.078 0.000 0.286 150 Y C 2.308 178.233 175.900 0.041 0.000 1.155 150 Y CA 1.804 59.902 58.100 -0.004 0.000 1.164 150 Y CB -0.587 37.795 38.460 -0.129 0.000 0.978 150 Y HN 0.041 nan 8.280 nan 0.000 0.513 151 R N 0.069 120.506 120.500 -0.104 0.000 2.075 151 R HA -0.138 4.158 4.340 -0.074 0.000 0.232 151 R C 2.229 178.387 176.300 -0.237 0.000 1.126 151 R CA 1.613 57.561 56.100 -0.254 0.000 0.963 151 R CB -0.346 29.859 30.300 -0.160 0.000 0.858 151 R HN 0.471 nan 8.270 nan 0.000 0.435 152 E N 0.325 120.412 120.200 -0.189 0.000 2.110 152 E HA -0.120 4.185 4.350 -0.074 0.000 0.193 152 E C 0.715 177.166 176.600 -0.249 0.000 0.988 152 E CA 0.887 57.152 56.400 -0.224 0.000 0.804 152 E CB 0.065 29.610 29.700 -0.259 0.000 0.745 152 E HN 0.342 nan 8.360 nan 0.000 0.458 153 N N -0.191 118.384 118.700 -0.208 0.000 2.282 153 N HA 0.099 4.795 4.740 -0.074 0.000 0.240 153 N C 1.028 176.484 175.510 -0.090 0.000 1.182 153 N CA -0.061 52.886 53.050 -0.172 0.000 0.874 153 N CB 0.481 38.836 38.487 -0.220 0.000 1.126 153 N HN 0.144 nan 8.380 nan 0.000 0.516 154 M N -0.105 119.422 119.600 -0.121 0.000 2.108 154 M HA -0.207 4.228 4.480 -0.074 0.000 0.257 154 M C 1.064 177.401 176.300 0.062 0.000 1.071 154 M CA 1.860 57.148 55.300 -0.020 0.000 1.093 154 M CB -0.167 32.201 32.600 -0.386 0.000 1.345 154 M HN 0.199 nan 8.290 nan 0.000 0.403 155 Y N -0.804 119.472 120.300 -0.039 0.000 2.574 155 Y HA -0.109 4.395 4.550 -0.076 0.000 0.294 155 Y C 2.149 178.012 175.900 -0.062 0.000 1.142 155 Y CA 0.158 58.243 58.100 -0.026 0.000 1.314 155 Y CB -0.275 38.171 38.460 -0.023 0.000 0.991 155 Y HN 0.257 nan 8.280 nan 0.000 0.555 156 R N -0.630 119.786 120.500 -0.141 0.000 2.235 156 R HA -0.058 4.238 4.340 -0.074 0.000 0.213 156 R C -0.572 175.654 176.300 -0.124 0.000 1.059 156 R CA 0.535 56.512 56.100 -0.204 0.000 0.997 156 R CB -0.059 29.951 30.300 -0.483 0.000 0.884 156 R HN 0.222 nan 8.270 nan 0.000 0.462 157 Y N 0.445 120.923 120.300 0.297 0.000 2.453 157 Y HA 0.337 4.849 4.550 -0.064 0.000 0.326 157 Y C -1.996 173.886 175.900 -0.029 0.000 1.186 157 Y CA -3.909 54.266 58.100 0.125 0.000 1.200 157 Y CB -0.019 38.524 38.460 0.138 0.000 1.247 157 Y HN -0.168 nan 8.280 nan 0.000 0.482 158 P HA 0.058 nan 4.420 nan 0.000 0.269 158 P C -0.263 177.041 177.300 0.007 0.000 1.209 158 P CA -0.052 62.888 63.100 -0.266 0.000 0.776 158 P CB 0.460 31.953 31.700 -0.346 0.000 0.876 159 N N 0.937 119.657 118.700 0.035 0.000 2.275 159 N HA 0.056 4.751 4.740 -0.074 0.000 0.236 159 N C -0.138 175.392 175.510 0.033 0.000 1.154 159 N CA -0.508 52.578 53.050 0.060 0.000 0.866 159 N CB 0.360 38.895 38.487 0.081 0.000 1.093 159 N HN 0.476 nan 8.380 nan 0.000 0.515 160 Q N -0.130 119.676 119.800 0.009 0.000 2.578 160 Q HA 0.368 4.664 4.340 -0.074 0.000 0.284 160 Q C -1.717 174.269 176.000 -0.025 0.000 0.960 160 Q CA -1.088 54.708 55.803 -0.012 0.000 0.809 160 Q CB 1.883 30.597 28.738 -0.040 0.000 1.462 160 Q HN 0.012 nan 8.270 nan 0.000 0.392 161 V N -0.826 119.083 119.914 -0.008 0.000 2.815 161 V HA 0.696 4.772 4.120 -0.074 0.000 0.314 161 V C -1.408 174.715 176.094 0.049 0.000 1.064 161 V CA -0.614 61.725 62.300 0.066 0.000 0.952 161 V CB 1.332 33.215 31.823 0.099 0.000 1.020 161 V HN 0.795 nan 8.190 nan 0.000 0.439 162 Y N 3.700 124.080 120.300 0.132 0.000 2.420 162 Y HA 0.850 5.351 4.550 -0.081 0.000 0.334 162 Y C -0.164 175.803 175.900 0.112 0.000 1.094 162 Y CA -0.280 57.866 58.100 0.077 0.000 1.126 162 Y CB 1.960 40.394 38.460 -0.043 0.000 1.217 162 Y HN 0.918 nan 8.280 nan 0.000 0.462 163 Y N -1.521 118.881 120.300 0.169 0.000 2.702 163 Y HA 0.633 5.138 4.550 -0.075 0.000 0.336 163 Y C -1.313 174.768 175.900 0.302 0.000 1.203 163 Y CA -2.066 56.084 58.100 0.082 0.000 1.072 163 Y CB 0.964 39.440 38.460 0.027 0.000 1.327 163 Y HN 0.446 nan 8.280 nan 0.000 0.456 164 R N 1.594 122.386 120.500 0.486 0.000 2.500 164 R HA 0.452 4.748 4.340 -0.074 0.000 0.275 164 R C -2.663 174.071 176.300 0.723 0.000 1.051 164 R CA -1.771 54.645 56.100 0.526 0.000 1.088 164 R CB 0.692 31.306 30.300 0.523 0.000 1.063 164 R HN 0.403 nan 8.270 nan 0.000 0.511 165 P HA -0.135 nan 4.420 nan 0.000 0.263 165 P C 1.014 178.659 177.300 0.575 0.000 1.175 165 P CA 0.244 63.630 63.100 0.476 0.000 0.761 165 P CB 0.467 32.318 31.700 0.251 0.000 0.794 166 V N 1.098 121.273 119.914 0.436 0.000 2.427 166 V HA -0.235 3.841 4.120 -0.074 0.000 0.248 166 V C 1.568 177.830 176.094 0.279 0.000 1.051 166 V CA 2.158 64.620 62.300 0.270 0.000 1.048 166 V CB -1.598 30.084 31.823 -0.236 0.000 0.666 166 V HN 0.485 nan 8.190 nan 0.000 0.456 167 D N 0.720 121.220 120.400 0.168 0.000 2.354 167 D HA -0.243 4.352 4.640 -0.074 0.000 0.216 167 D C 1.857 178.229 176.300 0.120 0.000 0.970 167 D CA 1.319 55.386 54.000 0.112 0.000 0.905 167 D CB -0.750 40.090 40.800 0.066 0.000 0.903 167 D HN 0.657 nan 8.370 nan 0.000 0.508 168 Q N -1.204 118.686 119.800 0.149 0.000 2.444 168 Q HA 0.063 4.359 4.340 -0.074 0.000 0.206 168 Q C -0.498 175.362 176.000 -0.233 0.000 0.948 168 Q CA 0.288 56.062 55.803 -0.049 0.000 0.946 168 Q CB 0.044 28.711 28.738 -0.118 0.000 1.027 168 Q HN 0.423 nan 8.270 nan 0.000 0.513 169 Y N -0.948 119.467 120.300 0.192 0.000 2.462 169 Y HA 0.124 4.629 4.550 -0.074 0.000 0.346 169 Y C 0.971 176.973 175.900 0.170 0.000 0.976 169 Y CA -0.817 57.406 58.100 0.206 0.000 1.044 169 Y CB 1.817 40.474 38.460 0.328 0.000 1.230 169 Y HN -0.048 nan 8.280 nan 0.000 0.455 170 S N 0.247 116.104 115.700 0.262 0.000 2.501 170 S HA 0.080 4.506 4.470 -0.074 0.000 0.220 170 S C 0.014 174.732 174.600 0.196 0.000 0.997 170 S CA 0.502 58.812 58.200 0.184 0.000 0.919 170 S CB -0.599 62.667 63.200 0.110 0.000 0.778 170 S HN 0.816 nan 8.310 nan 0.000 0.523 171 N N -0.778 118.046 118.700 0.207 0.000 2.708 171 N HA 0.253 4.949 4.740 -0.074 0.000 0.257 171 N C 0.166 175.554 175.510 -0.205 0.000 1.373 171 N CA -0.916 52.183 53.050 0.082 0.000 0.843 171 N CB 0.805 39.311 38.487 0.032 0.000 1.503 171 N HN -0.075 nan 8.380 nan 0.000 0.504 172 Q N 0.145 119.616 119.800 -0.550 0.000 2.077 172 Q HA -0.236 4.060 4.340 -0.074 0.000 0.206 172 Q C 0.635 176.347 176.000 -0.480 0.000 0.989 172 Q CA 2.110 57.262 55.803 -1.085 0.000 0.853 172 Q CB -0.231 28.134 28.738 -0.623 0.000 0.907 172 Q HN 0.636 nan 8.270 nan 0.000 0.418 173 N N 0.150 118.711 118.700 -0.231 0.000 2.043 173 N HA -0.156 4.540 4.740 -0.074 0.000 0.193 173 N C 1.970 177.446 175.510 -0.057 0.000 1.037 173 N CA 1.910 54.892 53.050 -0.113 0.000 0.851 173 N CB -0.523 37.922 38.487 -0.069 0.000 1.027 173 N HN 0.425 nan 8.380 nan 0.000 0.422 174 S N 0.010 115.701 115.700 -0.014 0.000 2.402 174 S HA -0.094 4.331 4.470 -0.074 0.000 0.229 174 S C 2.010 176.597 174.600 -0.020 0.000 1.021 174 S CA 0.443 58.689 58.200 0.078 0.000 0.974 174 S CB -0.825 62.489 63.200 0.189 0.000 0.800 174 S HN 0.353 nan 8.310 nan 0.000 0.484 175 F N 2.776 122.447 119.950 -0.466 0.000 2.095 175 F HA -0.076 4.408 4.527 -0.072 0.000 0.298 175 F C 2.217 177.739 175.800 -0.464 0.000 1.104 175 F CA 1.527 58.961 58.000 -0.944 0.000 1.232 175 F CB -0.553 37.977 39.000 -0.784 0.000 0.987 175 F HN 0.070 nan 8.300 nan 0.000 0.475 176 V N 0.465 120.245 119.914 -0.222 0.000 2.427 176 V HA -0.312 3.764 4.120 -0.074 0.000 0.248 176 V C 2.549 178.505 176.094 -0.230 0.000 1.051 176 V CA 2.190 64.359 62.300 -0.219 0.000 1.048 176 V CB -1.051 30.719 31.823 -0.088 0.000 0.666 176 V HN 0.538 nan 8.190 nan 0.000 0.456 177 H N 0.394 119.339 119.070 -0.209 0.000 2.290 177 H HA -0.204 4.310 4.556 -0.071 0.000 0.298 177 H C 2.088 177.321 175.328 -0.158 0.000 1.087 177 H CA 2.346 58.308 56.048 -0.142 0.000 1.291 177 H CB 0.002 29.716 29.762 -0.079 0.000 1.369 177 H HN 0.400 nan 8.280 nan 0.000 0.492 178 D N -0.087 120.220 120.400 -0.154 0.000 2.123 178 D HA -0.129 4.467 4.640 -0.074 0.000 0.200 178 D C 2.546 178.666 176.300 -0.301 0.000 0.976 178 D CA 0.991 54.893 54.000 -0.163 0.000 0.831 178 D CB -0.990 39.830 40.800 0.033 0.000 0.974 178 D HN 0.341 nan 8.370 nan 0.000 0.469 179 c N 0.314 118.622 118.600 -0.485 0.000 2.413 179 c HA -0.129 4.397 4.570 -0.074 0.000 0.276 179 c C 2.740 176.679 174.090 -0.253 0.000 1.248 179 c CA 0.728 56.798 56.329 -0.432 0.000 1.742 179 c CB -0.905 41.180 42.510 -0.708 0.000 2.017 179 c HN 0.109 nan 8.230 nan 0.000 0.481 180 V N 1.768 121.525 119.914 -0.262 0.000 2.307 180 V HA -0.152 3.924 4.120 -0.074 0.000 0.245 180 V C 2.427 178.405 176.094 -0.192 0.000 1.045 180 V CA 2.354 64.536 62.300 -0.196 0.000 1.024 180 V CB -0.842 30.861 31.823 -0.200 0.000 0.651 180 V HN 0.547 nan 8.190 nan 0.000 0.449 181 N N 0.308 118.852 118.700 -0.260 0.000 2.069 181 N HA -0.120 4.576 4.740 -0.074 0.000 0.191 181 N C 1.740 177.144 175.510 -0.176 0.000 1.031 181 N CA 1.725 54.644 53.050 -0.218 0.000 0.852 181 N CB -0.365 37.967 38.487 -0.258 0.000 1.018 181 N HN 0.447 nan 8.380 nan 0.000 0.423 182 I N 0.455 120.893 120.570 -0.221 0.000 2.252 182 I HA -0.201 3.925 4.170 -0.074 0.000 0.245 182 I C 1.985 177.981 176.117 -0.202 0.000 1.102 182 I CA 1.022 62.141 61.300 -0.301 0.000 1.385 182 I CB -0.447 37.245 38.000 -0.513 0.000 1.064 182 I HN 0.084 nan 8.210 nan 0.000 0.414 183 T N 0.317 114.821 114.554 -0.084 0.000 2.737 183 T HA -0.100 4.206 4.350 -0.074 0.000 0.265 183 T C 2.035 176.761 174.700 0.043 0.000 1.038 183 T CA 1.190 63.324 62.100 0.057 0.000 1.144 183 T CB -0.250 68.671 68.868 0.089 0.000 0.866 183 T HN 0.081 nan 8.240 nan 0.000 0.434 184 V N 1.764 121.673 119.914 -0.008 0.000 2.343 184 V HA -0.165 3.911 4.120 -0.074 0.000 0.247 184 V C 2.541 178.661 176.094 0.043 0.000 1.051 184 V CA 1.553 63.867 62.300 0.022 0.000 1.036 184 V CB -0.551 31.254 31.823 -0.030 0.000 0.654 184 V HN 0.443 nan 8.190 nan 0.000 0.451 185 K N -0.054 120.334 120.400 -0.020 0.000 2.009 185 K HA -0.310 3.966 4.320 -0.074 0.000 0.210 185 K C 2.318 178.909 176.600 -0.014 0.000 1.049 185 K CA 2.243 58.516 56.287 -0.023 0.000 0.929 185 K CB -0.168 32.291 32.500 -0.068 0.000 0.714 185 K HN 0.375 nan 8.250 nan 0.000 0.440 186 Q N 0.109 119.863 119.800 -0.077 0.000 2.084 186 Q HA -0.198 4.097 4.340 -0.074 0.000 0.202 186 Q C 1.894 177.930 176.000 0.060 0.000 0.978 186 Q CA 2.005 57.739 55.803 -0.116 0.000 0.844 186 Q CB -0.405 28.064 28.738 -0.449 0.000 0.898 186 Q HN 0.490 nan 8.270 nan 0.000 0.426 187 H N -0.899 118.205 119.070 0.057 0.000 2.389 187 H HA -0.030 4.516 4.556 -0.016 0.000 0.299 187 H C 1.808 177.291 175.328 0.259 0.000 1.081 187 H CA 2.270 58.419 56.048 0.168 0.000 1.345 187 H CB -0.128 29.740 29.762 0.177 0.000 1.393 187 H HN 0.496 nan 8.280 nan 0.000 0.520 188 T N -2.591 112.113 114.554 0.250 0.000 2.857 188 T HA -0.088 4.218 4.350 -0.074 0.000 0.266 188 T C 2.200 176.954 174.700 0.090 0.000 1.048 188 T CA 1.174 63.435 62.100 0.269 0.000 1.139 188 T CB -0.927 68.093 68.868 0.253 0.000 0.874 188 T HN 0.103 nan 8.240 nan 0.000 0.455 189 V N 2.133 122.077 119.914 0.051 0.000 2.295 189 V HA -0.184 3.892 4.120 -0.074 0.000 0.246 189 V C 3.071 179.156 176.094 -0.016 0.000 1.049 189 V CA 2.372 64.677 62.300 0.008 0.000 1.024 189 V CB -1.331 30.491 31.823 -0.002 0.000 0.648 189 V HN 0.574 nan 8.190 nan 0.000 0.447 190 T N -0.545 114.000 114.554 -0.015 0.000 2.788 190 T HA -0.187 4.119 4.350 -0.074 0.000 0.268 190 T C 1.927 176.575 174.700 -0.087 0.000 1.044 190 T CA 2.034 64.115 62.100 -0.031 0.000 1.139 190 T CB -0.347 68.526 68.868 0.009 0.000 0.867 190 T HN 0.562 nan 8.240 nan 0.000 0.454 191 T N 1.038 115.503 114.554 -0.148 0.000 2.770 191 T HA -0.092 4.214 4.350 -0.074 0.000 0.263 191 T C 2.285 176.861 174.700 -0.208 0.000 1.039 191 T CA 1.554 63.501 62.100 -0.254 0.000 1.142 191 T CB -0.599 67.969 68.868 -0.500 0.000 0.868 191 T HN 0.369 nan 8.240 nan 0.000 0.435 192 T N 1.799 116.267 114.554 -0.142 0.000 2.821 192 T HA -0.118 4.188 4.350 -0.074 0.000 0.267 192 T C 2.208 176.862 174.700 -0.077 0.000 1.046 192 T CA 1.910 63.947 62.100 -0.105 0.000 1.139 192 T CB -0.636 68.199 68.868 -0.055 0.000 0.871 192 T HN 0.657 nan 8.240 nan 0.000 0.454 193 T N -0.732 113.785 114.554 -0.062 0.000 3.035 193 T HA 0.090 4.396 4.350 -0.074 0.000 0.268 193 T C 1.533 176.204 174.700 -0.049 0.000 1.109 193 T CA 0.606 62.679 62.100 -0.044 0.000 1.119 193 T CB -0.265 68.585 68.868 -0.030 0.000 0.900 193 T HN 0.432 nan 8.240 nan 0.000 0.503 194 K N 0.928 121.288 120.400 -0.067 0.000 2.417 194 K HA 0.406 4.682 4.320 -0.074 0.000 0.196 194 K C 1.434 177.992 176.600 -0.069 0.000 1.023 194 K CA 0.231 56.480 56.287 -0.063 0.000 1.122 194 K CB 0.110 32.566 32.500 -0.073 0.000 0.850 194 K HN 0.449 nan 8.250 nan 0.000 0.521 195 G N 1.492 110.248 108.800 -0.074 0.000 2.143 195 G HA2 -0.230 3.686 3.960 -0.074 0.000 0.249 195 G HA3 -0.230 3.686 3.960 -0.074 0.000 0.249 195 G C -0.150 174.694 174.900 -0.093 0.000 0.981 195 G CA 0.032 45.091 45.100 -0.070 0.000 0.665 195 G HN 0.299 nan 8.290 nan 0.000 0.528 196 E N 0.392 120.509 120.200 -0.140 0.000 2.285 196 E HA 0.588 4.894 4.350 -0.074 0.000 0.254 196 E C -0.006 176.442 176.600 -0.253 0.000 1.011 196 E CA -0.607 55.681 56.400 -0.186 0.000 0.873 196 E CB 1.279 30.850 29.700 -0.214 0.000 1.229 196 E HN 0.495 nan 8.360 nan 0.000 0.422 197 N N -0.060 118.461 118.700 -0.298 0.000 2.396 197 N HA 0.350 5.046 4.740 -0.074 0.000 0.275 197 N C -1.429 173.890 175.510 -0.318 0.000 1.218 197 N CA -0.568 52.319 53.050 -0.271 0.000 0.812 197 N CB 0.703 39.136 38.487 -0.089 0.000 1.592 197 N HN 0.255 nan 8.380 nan 0.000 0.480 198 F N 0.233 120.210 119.950 0.044 0.000 2.450 198 F HA 0.444 4.944 4.527 -0.046 0.000 0.332 198 F C 1.485 177.340 175.800 0.092 0.000 1.093 198 F CA -0.749 57.304 58.000 0.087 0.000 1.003 198 F CB 1.920 40.984 39.000 0.108 0.000 1.151 198 F HN 0.503 nan 8.300 nan 0.000 0.474 199 T N -1.661 113.099 114.554 0.343 0.000 2.816 199 T HA 0.186 4.491 4.350 -0.074 0.000 0.282 199 T C 0.911 175.705 174.700 0.156 0.000 0.993 199 T CA -0.648 61.583 62.100 0.219 0.000 0.994 199 T CB 1.105 70.119 68.868 0.243 0.000 1.025 199 T HN 0.711 nan 8.240 nan 0.000 0.529 200 E N 0.342 120.590 120.200 0.080 0.000 2.118 200 E HA -0.136 4.170 4.350 -0.074 0.000 0.195 200 E C 2.265 178.849 176.600 -0.027 0.000 0.992 200 E CA 1.699 58.116 56.400 0.028 0.000 0.804 200 E CB -0.495 29.208 29.700 0.005 0.000 0.741 200 E HN 0.763 nan 8.360 nan 0.000 0.458 201 T N 1.471 115.969 114.554 -0.093 0.000 2.684 201 T HA -0.180 4.125 4.350 -0.074 0.000 0.267 201 T C 1.357 175.943 174.700 -0.190 0.000 1.036 201 T CA 1.512 63.447 62.100 -0.275 0.000 1.148 201 T CB -0.383 68.057 68.868 -0.714 0.000 0.863 201 T HN 0.114 nan 8.240 nan 0.000 0.436 202 D N 1.021 121.454 120.400 0.054 0.000 2.116 202 D HA -0.094 4.501 4.640 -0.074 0.000 0.193 202 D C 2.135 178.465 176.300 0.050 0.000 0.998 202 D CA 0.856 55.024 54.000 0.280 0.000 0.836 202 D CB -0.280 40.786 40.800 0.443 0.000 0.951 202 D HN 0.247 nan 8.370 nan 0.000 0.449 203 I N 1.240 121.812 120.570 0.003 0.000 2.179 203 I HA -0.221 3.905 4.170 -0.074 0.000 0.242 203 I C 2.197 178.262 176.117 -0.087 0.000 1.088 203 I CA 1.152 62.420 61.300 -0.053 0.000 1.357 203 I CB -0.799 37.200 38.000 -0.002 0.000 1.051 203 I HN 0.061 nan 8.210 nan 0.000 0.409 204 K N 0.609 120.955 120.400 -0.090 0.000 2.057 204 K HA -0.133 4.143 4.320 -0.074 0.000 0.207 204 K C 2.164 178.693 176.600 -0.117 0.000 1.049 204 K CA 1.311 57.544 56.287 -0.090 0.000 0.931 204 K CB -0.171 32.276 32.500 -0.088 0.000 0.714 204 K HN 0.270 nan 8.250 nan 0.000 0.440 205 I N 1.018 121.438 120.570 -0.251 0.000 2.202 205 I HA -0.266 3.860 4.170 -0.074 0.000 0.242 205 I C 2.690 178.543 176.117 -0.440 0.000 1.091 205 I CA 0.980 62.023 61.300 -0.428 0.000 1.368 205 I CB -0.154 37.390 38.000 -0.761 0.000 1.058 205 I HN 0.203 nan 8.210 nan 0.000 0.410 206 M N 0.715 120.058 119.600 -0.429 0.000 2.082 206 M HA -0.291 4.145 4.480 -0.074 0.000 0.258 206 M C 2.216 178.417 176.300 -0.164 0.000 1.069 206 M CA 1.975 57.123 55.300 -0.254 0.000 1.102 206 M CB -0.203 32.324 32.600 -0.123 0.000 1.336 206 M HN 0.191 nan 8.290 nan 0.000 0.404 207 E N -0.409 119.712 120.200 -0.132 0.000 2.085 207 E HA -0.274 4.032 4.350 -0.074 0.000 0.194 207 E C 2.061 178.594 176.600 -0.112 0.000 0.994 207 E CA 1.464 57.800 56.400 -0.106 0.000 0.801 207 E CB -0.280 29.369 29.700 -0.085 0.000 0.743 207 E HN 0.466 nan 8.360 nan 0.000 0.453 208 R N 1.000 121.434 120.500 -0.110 0.000 2.075 208 R HA -0.110 4.186 4.340 -0.074 0.000 0.232 208 R C 2.269 178.457 176.300 -0.187 0.000 1.126 208 R CA 0.971 56.981 56.100 -0.151 0.000 0.963 208 R CB -0.519 29.689 30.300 -0.155 0.000 0.858 208 R HN -0.020 nan 8.270 nan 0.000 0.435 209 V N -0.334 119.461 119.914 -0.198 0.000 2.255 209 V HA -0.242 3.834 4.120 -0.074 0.000 0.247 209 V C 2.242 178.281 176.094 -0.091 0.000 1.051 209 V CA 1.927 64.125 62.300 -0.169 0.000 1.018 209 V CB -0.399 31.314 31.823 -0.182 0.000 0.641 209 V HN 0.198 nan 8.190 nan 0.000 0.445 210 V N -0.144 119.716 119.914 -0.090 0.000 2.358 210 V HA -0.275 3.801 4.120 -0.074 0.000 0.246 210 V C 2.448 178.498 176.094 -0.074 0.000 1.047 210 V CA 2.207 64.466 62.300 -0.067 0.000 1.035 210 V CB -0.613 31.169 31.823 -0.069 0.000 0.658 210 V HN 0.688 nan 8.190 nan 0.000 0.452 211 E N -0.243 119.900 120.200 -0.095 0.000 2.070 211 E HA -0.295 4.011 4.350 -0.074 0.000 0.197 211 E C 2.312 178.869 176.600 -0.072 0.000 1.004 211 E CA 1.547 57.892 56.400 -0.092 0.000 0.805 211 E CB -0.036 29.602 29.700 -0.103 0.000 0.744 211 E HN 0.533 nan 8.360 nan 0.000 0.451 212 Q N -0.121 119.631 119.800 -0.080 0.000 2.084 212 Q HA -0.140 4.156 4.340 -0.074 0.000 0.202 212 Q C 2.260 178.244 176.000 -0.026 0.000 0.978 212 Q CA 1.556 57.323 55.803 -0.060 0.000 0.844 212 Q CB -0.298 28.397 28.738 -0.072 0.000 0.898 212 Q HN 0.482 nan 8.270 nan 0.000 0.426 213 M N -0.689 118.900 119.600 -0.018 0.000 2.175 213 M HA -0.158 4.278 4.480 -0.074 0.000 0.264 213 M C 2.437 178.744 176.300 0.012 0.000 1.063 213 M CA 0.942 56.244 55.300 0.003 0.000 1.119 213 M CB -0.355 32.252 32.600 0.012 0.000 1.377 213 M HN 0.190 nan 8.290 nan 0.000 0.415 214 c N 0.467 119.070 118.600 0.005 0.000 2.440 214 c HA -0.081 4.445 4.570 -0.074 0.000 0.278 214 c C 2.637 176.805 174.090 0.130 0.000 1.295 214 c CA 0.475 56.832 56.329 0.046 0.000 1.738 214 c CB -0.865 41.616 42.510 -0.049 0.000 1.987 214 c HN 0.507 nan 8.230 nan 0.000 0.492 215 I N 0.762 121.366 120.570 0.056 0.000 2.179 215 I HA -0.218 3.907 4.170 -0.074 0.000 0.242 215 I C 2.569 178.722 176.117 0.059 0.000 1.088 215 I CA 1.710 63.044 61.300 0.056 0.000 1.357 215 I CB -0.849 37.153 38.000 0.003 0.000 1.051 215 I HN 0.324 nan 8.210 nan 0.000 0.409 216 T N -0.218 114.352 114.554 0.027 0.000 2.684 216 T HA -0.298 4.007 4.350 -0.074 0.000 0.267 216 T C 1.848 176.542 174.700 -0.010 0.000 1.036 216 T CA 1.764 63.868 62.100 0.008 0.000 1.148 216 T CB -0.272 68.599 68.868 0.004 0.000 0.863 216 T HN 0.273 nan 8.240 nan 0.000 0.436 217 Q N -0.177 119.618 119.800 -0.008 0.000 2.084 217 Q HA -0.097 4.199 4.340 -0.074 0.000 0.202 217 Q C 1.913 177.808 176.000 -0.175 0.000 0.978 217 Q CA 1.504 57.256 55.803 -0.086 0.000 0.844 217 Q CB -0.505 28.154 28.738 -0.132 0.000 0.898 217 Q HN 0.724 nan 8.270 nan 0.000 0.426 218 Y N 0.356 120.480 120.300 -0.293 0.000 2.242 218 Y HA -0.220 4.285 4.550 -0.075 0.000 0.291 218 Y C 1.986 177.700 175.900 -0.309 0.000 1.137 218 Y CA 1.910 59.682 58.100 -0.546 0.000 1.181 218 Y CB 0.130 38.265 38.460 -0.541 0.000 0.989 218 Y HN 0.218 nan 8.280 nan 0.000 0.527 219 Q N -0.272 119.492 119.800 -0.060 0.000 2.046 219 Q HA -0.233 4.062 4.340 -0.074 0.000 0.200 219 Q C 2.264 178.179 176.000 -0.141 0.000 0.975 219 Q CA 1.856 57.607 55.803 -0.086 0.000 0.836 219 Q CB -0.209 28.525 28.738 -0.006 0.000 0.896 219 Q HN 0.606 nan 8.270 nan 0.000 0.428 220 Q N 0.202 119.933 119.800 -0.115 0.000 2.084 220 Q HA -0.202 4.094 4.340 -0.074 0.000 0.202 220 Q C 1.700 177.622 176.000 -0.129 0.000 0.978 220 Q CA 1.191 56.936 55.803 -0.097 0.000 0.844 220 Q CB 0.054 28.755 28.738 -0.062 0.000 0.898 220 Q HN 0.156 nan 8.270 nan 0.000 0.426 221 E N 0.213 120.296 120.200 -0.195 0.000 2.400 221 E HA 0.080 4.386 4.350 -0.074 0.000 0.195 221 E C 0.289 176.737 176.600 -0.254 0.000 1.012 221 E CA -0.012 56.276 56.400 -0.187 0.000 0.875 221 E CB 0.271 29.858 29.700 -0.187 0.000 0.859 221 E HN 0.035 nan 8.360 nan 0.000 0.498 222 S N 0.000 115.464 115.700 -0.393 0.000 2.498 222 S HA 0.000 4.426 4.470 -0.074 0.000 0.327 222 S CA 0.000 57.934 58.200 -0.443 0.000 1.107 222 S CB 0.000 62.880 63.200 -0.533 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517