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 3hjx_1_A DATA FIRST_RESID 126 DATA SEQUENCE GGYVLGSAMS RPIIHFGSDY EDRYYRENMH RYPNQVYYRP MDEYSNQNNF DATA SEQUENCE VHNcVNITIK QHTVTTTXXX ENFTETDVKM MERVVEQMcI TQYERESQ 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 0.000 175.073 174.900 0.289 0.000 0.946 126 G CA 0.000 45.170 45.100 0.116 0.000 0.502 127 G N 1.708 110.616 108.800 0.180 0.000 3.064 127 G HA2 0.513 4.473 3.960 -0.000 0.000 0.286 127 G HA3 0.513 4.473 3.960 -0.000 0.000 0.286 127 G C -0.004 174.974 174.900 0.128 0.000 0.834 127 G CA -0.285 44.888 45.100 0.122 0.000 1.856 127 G HN 0.626 nan 8.290 nan 0.000 0.559 128 Y N 0.382 120.640 120.300 -0.070 0.000 2.457 128 Y HA 0.778 5.328 4.550 -0.000 0.000 0.333 128 Y C -0.079 175.737 175.900 -0.141 0.000 1.119 128 Y CA -1.722 56.305 58.100 -0.122 0.000 1.143 128 Y CB 1.722 40.144 38.460 -0.063 0.000 1.230 128 Y HN 0.268 nan 8.280 nan 0.000 0.469 129 V N 1.137 120.870 119.914 -0.302 0.000 3.074 129 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 129 V C -1.159 174.769 176.094 -0.277 0.000 1.117 129 V CA -1.238 60.864 62.300 -0.329 0.000 1.014 129 V CB 1.799 33.406 31.823 -0.359 0.000 1.057 129 V HN 0.864 nan 8.190 nan 0.000 0.438 130 L N 3.204 124.283 121.223 -0.239 0.000 2.290 130 L HA 0.795 5.135 4.340 -0.000 0.000 0.284 130 L C 0.750 177.556 176.870 -0.107 0.000 1.078 130 L CA 0.750 55.364 54.840 -0.377 0.000 0.815 130 L CB 0.415 42.211 42.059 -0.438 0.000 1.162 130 L HN 1.118 nan 8.230 nan 0.000 0.435 131 G N 3.163 112.011 108.800 0.080 0.000 2.562 131 G HA2 0.386 4.346 3.960 -0.000 0.000 0.275 131 G HA3 0.386 4.346 3.960 -0.000 0.000 0.275 131 G C -0.430 174.522 174.900 0.087 0.000 1.196 131 G CA -0.548 44.709 45.100 0.262 0.000 0.908 131 G HN 0.707 nan 8.290 nan 0.000 0.524 132 S N -0.539 115.212 115.700 0.086 0.000 2.585 132 S HA 0.480 4.950 4.470 -0.000 0.000 0.273 132 S C 0.900 175.526 174.600 0.043 0.000 1.339 132 S CA -0.071 58.157 58.200 0.047 0.000 1.028 132 S CB 1.197 64.423 63.200 0.043 0.000 0.906 132 S HN 1.016 nan 8.310 nan 0.000 0.528 133 A N 2.532 125.373 122.820 0.035 0.000 2.520 133 A HA 0.462 4.782 4.320 -0.000 0.000 0.235 133 A C 0.106 177.716 177.584 0.043 0.000 1.065 133 A CA 0.011 52.074 52.037 0.043 0.000 0.764 133 A CB -0.374 18.650 19.000 0.040 0.000 1.002 133 A HN 0.872 nan 8.150 nan 0.000 0.502 134 M N 0.851 120.482 119.600 0.051 0.000 2.618 134 M HA 0.611 5.091 4.480 -0.000 0.000 0.281 134 M C -0.221 176.111 176.300 0.053 0.000 1.267 134 M CA -0.513 54.814 55.300 0.046 0.000 0.845 134 M CB 1.718 34.344 32.600 0.044 0.000 1.732 134 M HN 0.526 nan 8.290 nan 0.000 0.461 135 S N 0.952 116.681 115.700 0.047 0.000 2.546 135 S HA 0.211 4.681 4.470 -0.000 0.000 0.290 135 S C -0.040 174.602 174.600 0.070 0.000 1.290 135 S CA -0.202 58.029 58.200 0.053 0.000 1.069 135 S CB 0.131 63.357 63.200 0.044 0.000 0.846 135 S HN 0.689 nan 8.310 nan 0.000 0.495 136 R N 4.687 125.239 120.500 0.087 0.000 2.442 136 R HA 0.267 4.607 4.340 -0.000 0.000 0.291 136 R C -1.996 174.382 176.300 0.131 0.000 1.069 136 R CA -1.258 54.916 56.100 0.124 0.000 1.022 136 R CB 0.155 30.543 30.300 0.148 0.000 0.976 136 R HN 0.533 nan 8.270 nan 0.000 0.443 137 P HA 0.140 nan 4.420 nan 0.000 0.276 137 P C -0.444 176.931 177.300 0.124 0.000 1.244 137 P CA -0.360 62.794 63.100 0.090 0.000 0.801 137 P CB 0.758 32.482 31.700 0.040 0.000 1.006 138 I N 2.672 123.276 120.570 0.058 0.000 2.352 138 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 138 I C 0.709 176.580 176.117 -0.410 0.000 1.036 138 I CA -0.562 60.720 61.300 -0.030 0.000 1.336 138 I CB -0.061 37.914 38.000 -0.042 0.000 1.407 138 I HN 0.193 nan 8.210 nan 0.000 0.497 139 I N 6.221 126.330 120.570 -0.768 0.000 2.428 139 I HA 0.291 4.461 4.170 -0.000 0.000 0.296 139 I C 0.377 175.993 176.117 -0.835 0.000 0.985 139 I CA -0.454 60.344 61.300 -0.836 0.000 1.260 139 I CB 1.006 38.415 38.000 -0.985 0.000 1.389 139 I HN 0.418 nan 8.210 nan 0.000 0.484 140 H N 5.675 124.505 119.070 -0.401 0.000 2.492 140 H HA 0.541 5.097 4.556 -0.000 0.000 0.345 140 H C -1.117 173.945 175.328 -0.444 0.000 1.136 140 H CA -0.311 55.613 56.048 -0.206 0.000 1.202 140 H CB 1.925 31.628 29.762 -0.098 0.000 1.524 140 H HN 0.312 nan 8.280 nan 0.000 0.506 141 F N -1.030 118.965 119.950 0.074 0.000 2.563 141 F HA 0.307 4.833 4.527 -0.000 0.000 0.316 141 F C 1.460 177.295 175.800 0.060 0.000 1.076 141 F CA -0.810 57.217 58.000 0.045 0.000 0.921 141 F CB 1.781 40.802 39.000 0.034 0.000 1.209 141 F HN 0.641 nan 8.300 nan 0.000 0.462 142 G N -0.025 108.898 108.800 0.204 0.000 2.403 142 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 142 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 142 G C 0.715 175.703 174.900 0.146 0.000 1.154 142 G CA 0.513 45.694 45.100 0.134 0.000 0.784 142 G HN 0.531 nan 8.290 nan 0.000 0.538 143 S N 0.584 116.390 115.700 0.177 0.000 2.510 143 S HA 0.133 4.603 4.470 -0.000 0.000 0.279 143 S C 0.983 175.674 174.600 0.151 0.000 1.284 143 S CA -0.269 58.020 58.200 0.149 0.000 1.059 143 S CB 0.793 64.082 63.200 0.148 0.000 0.901 143 S HN 0.183 nan 8.310 nan 0.000 0.491 144 D N 3.289 123.769 120.400 0.133 0.000 2.144 144 D HA -0.103 4.536 4.640 -0.000 0.000 0.199 144 D C 1.300 177.669 176.300 0.116 0.000 0.984 144 D CA 1.496 55.569 54.000 0.120 0.000 0.834 144 D CB -0.398 40.465 40.800 0.106 0.000 0.955 144 D HN 0.848 nan 8.370 nan 0.000 0.465 145 Y N 1.929 122.246 120.300 0.029 0.000 2.114 145 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 145 Y C 2.045 177.940 175.900 -0.009 0.000 1.143 145 Y CA 1.852 59.962 58.100 0.016 0.000 1.135 145 Y CB -0.141 38.316 38.460 -0.007 0.000 0.980 145 Y HN -0.025 nan 8.280 nan 0.000 0.499 146 E N -0.386 119.744 120.200 -0.118 0.000 2.077 146 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 146 E C 1.811 178.111 176.600 -0.500 0.000 0.989 146 E CA 1.362 57.492 56.400 -0.450 0.000 0.800 146 E CB -0.323 29.068 29.700 -0.514 0.000 0.746 146 E HN 0.539 nan 8.360 nan 0.000 0.452 147 D N 0.708 121.023 120.400 -0.143 0.000 2.104 147 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 147 D C 2.038 178.384 176.300 0.077 0.000 0.994 147 D CA 1.276 55.355 54.000 0.131 0.000 0.830 147 D CB 0.046 40.990 40.800 0.241 0.000 0.959 147 D HN -0.019 nan 8.370 nan 0.000 0.452 148 R N -1.448 119.047 120.500 -0.009 0.000 2.090 148 R HA -0.141 4.199 4.340 -0.000 0.000 0.228 148 R C 2.275 178.513 176.300 -0.104 0.000 1.110 148 R CA 0.840 56.921 56.100 -0.031 0.000 0.973 148 R CB -0.497 29.779 30.300 -0.039 0.000 0.869 148 R HN 0.321 nan 8.270 nan 0.000 0.440 149 Y N 0.129 120.203 120.300 -0.376 0.000 2.128 149 Y HA -0.358 4.192 4.550 -0.000 0.000 0.284 149 Y C 2.024 177.791 175.900 -0.223 0.000 1.154 149 Y CA 2.205 60.062 58.100 -0.405 0.000 1.149 149 Y CB -0.484 37.573 38.460 -0.671 0.000 0.976 149 Y HN 0.204 nan 8.280 nan 0.000 0.505 150 Y N 0.964 121.227 120.300 -0.062 0.000 2.097 150 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 150 Y C 2.565 178.454 175.900 -0.018 0.000 1.152 150 Y CA 2.157 60.275 58.100 0.030 0.000 1.136 150 Y CB -0.507 38.027 38.460 0.124 0.000 0.975 150 Y HN 0.009 nan 8.280 nan 0.000 0.498 151 R N 0.192 120.729 120.500 0.061 0.000 2.105 151 R HA -0.181 4.158 4.340 -0.000 0.000 0.239 151 R C 2.034 178.237 176.300 -0.161 0.000 1.135 151 R CA 1.931 58.020 56.100 -0.020 0.000 0.967 151 R CB -0.298 30.037 30.300 0.060 0.000 0.861 151 R HN 0.567 nan 8.270 nan 0.000 0.442 152 E N -0.358 119.710 120.200 -0.219 0.000 2.299 152 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 152 E C 0.808 177.257 176.600 -0.252 0.000 0.998 152 E CA 0.443 56.708 56.400 -0.226 0.000 0.851 152 E CB 0.159 29.724 29.700 -0.226 0.000 0.795 152 E HN 0.392 nan 8.360 nan 0.000 0.492 153 N N 0.831 119.248 118.700 -0.471 0.000 2.187 153 N HA 0.090 4.830 4.740 -0.000 0.000 0.212 153 N C 1.657 176.662 175.510 -0.842 0.000 1.152 153 N CA 0.038 52.714 53.050 -0.625 0.000 0.872 153 N CB 0.453 38.377 38.487 -0.938 0.000 1.025 153 N HN 0.243 nan 8.380 nan 0.000 0.514 154 M N 0.401 119.619 119.600 -0.637 0.000 2.374 154 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 154 M C 1.923 177.953 176.300 -0.449 0.000 1.067 154 M CA 1.300 56.207 55.300 -0.656 0.000 1.103 154 M CB -0.931 31.253 32.600 -0.694 0.000 1.402 154 M HN 0.080 nan 8.290 nan 0.000 0.444 155 H N 0.951 119.793 119.070 -0.380 0.000 2.518 155 H HA 0.008 4.564 4.556 -0.000 0.000 0.289 155 H C 1.297 176.462 175.328 -0.272 0.000 1.051 155 H CA 1.178 57.082 56.048 -0.241 0.000 1.280 155 H CB -0.746 28.906 29.762 -0.184 0.000 1.380 155 H HN 0.522 nan 8.280 nan 0.000 0.566 156 R N -0.102 119.730 120.500 -1.114 0.000 2.307 156 R HA 0.113 4.453 4.340 -0.000 0.000 0.199 156 R C -0.061 176.005 176.300 -0.390 0.000 1.000 156 R CA 0.234 55.862 56.100 -0.786 0.000 1.023 156 R CB 0.121 29.876 30.300 -0.909 0.000 0.908 156 R HN 0.366 nan 8.270 nan 0.000 0.473 157 Y N 0.179 120.444 120.300 -0.059 0.000 2.568 157 Y HA 0.358 4.908 4.550 -0.000 0.000 0.327 157 Y C -1.931 174.024 175.900 0.092 0.000 1.163 157 Y CA -3.359 54.769 58.100 0.045 0.000 1.219 157 Y CB 0.414 38.869 38.460 -0.009 0.000 1.308 157 Y HN -0.194 nan 8.280 nan 0.000 0.503 158 P HA -0.006 nan 4.420 nan 0.000 0.269 158 P C -0.345 177.065 177.300 0.183 0.000 1.215 158 P CA 0.026 63.271 63.100 0.241 0.000 0.780 158 P CB 0.476 32.276 31.700 0.167 0.000 0.898 159 N N 0.563 119.359 118.700 0.160 0.000 2.299 159 N HA 0.035 4.774 4.740 -0.000 0.000 0.246 159 N C -0.466 175.107 175.510 0.104 0.000 1.254 159 N CA -0.321 52.802 53.050 0.121 0.000 0.879 159 N CB 0.307 38.853 38.487 0.099 0.000 1.214 159 N HN 0.522 nan 8.380 nan 0.000 0.510 160 Q N -1.027 118.845 119.800 0.120 0.000 2.511 160 Q HA 0.671 5.011 4.340 -0.000 0.000 0.289 160 Q C -1.269 174.800 176.000 0.115 0.000 1.021 160 Q CA -1.163 54.694 55.803 0.090 0.000 0.785 160 Q CB 2.239 31.003 28.738 0.042 0.000 1.472 160 Q HN -0.025 nan 8.270 nan 0.000 0.411 161 V N -2.249 117.727 119.914 0.102 0.000 3.040 161 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 161 V C -1.541 174.646 176.094 0.155 0.000 1.115 161 V CA -0.924 61.481 62.300 0.175 0.000 0.998 161 V CB 1.629 33.568 31.823 0.193 0.000 1.042 161 V HN 0.802 nan 8.190 nan 0.000 0.433 162 Y N 3.127 123.584 120.300 0.261 0.000 2.320 162 Y HA 0.775 5.325 4.550 -0.000 0.000 0.334 162 Y C 0.086 176.130 175.900 0.240 0.000 1.055 162 Y CA 0.006 58.249 58.100 0.239 0.000 1.143 162 Y CB 1.389 39.975 38.460 0.211 0.000 1.193 162 Y HN 0.875 nan 8.280 nan 0.000 0.477 163 Y N -0.969 119.423 120.300 0.154 0.000 2.829 163 Y HA 0.744 5.294 4.550 -0.000 0.000 0.322 163 Y C -1.207 174.705 175.900 0.020 0.000 1.357 163 Y CA -1.982 56.065 58.100 -0.088 0.000 1.081 163 Y CB 1.315 39.602 38.460 -0.290 0.000 1.339 163 Y HN 0.279 nan 8.280 nan 0.000 0.469 164 R N 1.270 121.763 120.500 -0.012 0.000 2.265 164 R HA 0.306 4.645 4.340 -0.000 0.000 0.328 164 R C -2.393 174.065 176.300 0.264 0.000 0.969 164 R CA -1.865 54.264 56.100 0.047 0.000 0.832 164 R CB 1.605 31.937 30.300 0.053 0.000 1.139 164 R HN 0.454 nan 8.270 nan 0.000 0.457 165 P HA -0.183 nan 4.420 nan 0.000 0.215 165 P C 1.268 178.727 177.300 0.265 0.000 1.153 165 P CA 1.216 64.509 63.100 0.322 0.000 0.853 165 P CB 0.176 31.973 31.700 0.160 0.000 0.788 166 M N -0.562 119.142 119.600 0.173 0.000 2.149 166 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 166 M C 0.310 176.713 176.300 0.173 0.000 1.064 166 M CA 1.410 56.796 55.300 0.142 0.000 1.102 166 M CB -1.617 31.042 32.600 0.098 0.000 1.369 166 M HN -0.081 nan 8.290 nan 0.000 0.408 167 D N 2.291 122.823 120.400 0.219 0.000 2.895 167 D HA -0.003 4.637 4.640 -0.000 0.000 0.235 167 D C 0.075 176.587 176.300 0.353 0.000 1.205 167 D CA 0.651 54.816 54.000 0.276 0.000 1.047 167 D CB -0.238 40.741 40.800 0.299 0.000 1.192 167 D HN 0.205 nan 8.370 nan 0.000 0.437 168 E N -0.629 119.696 120.200 0.208 0.000 2.299 168 E HA 0.105 4.454 4.350 -0.000 0.000 0.265 168 E C -0.378 176.291 176.600 0.115 0.000 0.911 168 E CA -1.304 55.183 56.400 0.144 0.000 0.789 168 E CB 0.708 30.495 29.700 0.145 0.000 1.246 168 E HN 0.118 nan 8.360 nan 0.000 0.427 169 Y N 1.751 122.106 120.300 0.091 0.000 3.093 169 Y HA -0.290 4.260 4.550 -0.000 0.000 0.232 169 Y C 0.153 176.139 175.900 0.143 0.000 0.963 169 Y CA 0.780 58.942 58.100 0.105 0.000 0.735 169 Y CB -0.525 37.974 38.460 0.065 0.000 1.008 169 Y HN 0.278 nan 8.280 nan 0.000 0.396 170 S N 2.991 118.417 115.700 -0.457 0.000 2.681 170 S HA 0.573 5.042 4.470 -0.000 0.000 0.299 170 S C -0.113 174.062 174.600 -0.708 0.000 1.113 170 S CA -0.611 57.340 58.200 -0.414 0.000 1.013 170 S CB 1.147 64.322 63.200 -0.042 0.000 1.076 170 S HN 0.686 nan 8.310 nan 0.000 0.534 171 N N 0.933 119.366 118.700 -0.445 0.000 2.444 171 N HA 0.083 4.823 4.740 -0.000 0.000 0.255 171 N C 0.846 176.139 175.510 -0.362 0.000 1.255 171 N CA -0.282 52.596 53.050 -0.286 0.000 0.933 171 N CB 0.174 38.632 38.487 -0.048 0.000 1.143 171 N HN 0.878 nan 8.380 nan 0.000 0.453 172 Q N 0.201 119.690 119.800 -0.518 0.000 2.096 172 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 172 Q C 0.714 176.448 176.000 -0.443 0.000 0.982 172 Q CA 1.467 56.654 55.803 -1.026 0.000 0.850 172 Q CB -0.099 28.204 28.738 -0.725 0.000 0.901 172 Q HN 0.629 nan 8.270 nan 0.000 0.422 173 N N 0.507 119.080 118.700 -0.212 0.000 2.244 173 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 173 N C 1.410 176.908 175.510 -0.020 0.000 1.016 173 N CA 1.285 54.282 53.050 -0.089 0.000 0.866 173 N CB -0.365 38.085 38.487 -0.062 0.000 0.980 173 N HN 0.359 nan 8.380 nan 0.000 0.430 174 N N 0.522 119.200 118.700 -0.036 0.000 2.106 174 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 174 N C 1.645 177.210 175.510 0.092 0.000 1.029 174 N CA 0.849 53.913 53.050 0.024 0.000 0.848 174 N CB -0.386 38.100 38.487 -0.001 0.000 1.007 174 N HN 0.152 nan 8.380 nan 0.000 0.423 175 F N 0.418 120.311 119.950 -0.094 0.000 2.095 175 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 175 F C 1.979 177.778 175.800 -0.000 0.000 1.104 175 F CA 1.363 59.351 58.000 -0.021 0.000 1.232 175 F CB -0.304 38.678 39.000 -0.030 0.000 0.987 175 F HN -0.071 nan 8.300 nan 0.000 0.475 176 V N -0.096 119.976 119.914 0.263 0.000 2.307 176 V HA -0.315 3.805 4.120 -0.000 0.000 0.245 176 V C 2.237 178.366 176.094 0.058 0.000 1.045 176 V CA 2.265 64.667 62.300 0.170 0.000 1.024 176 V CB -1.169 30.715 31.823 0.103 0.000 0.651 176 V HN 0.496 nan 8.190 nan 0.000 0.449 177 H N 1.531 120.592 119.070 -0.016 0.000 2.267 177 H HA -0.233 4.323 4.556 -0.000 0.000 0.291 177 H C 2.280 177.577 175.328 -0.053 0.000 1.094 177 H CA 2.673 58.700 56.048 -0.034 0.000 1.227 177 H CB -0.197 29.543 29.762 -0.036 0.000 1.351 177 H HN 0.372 nan 8.280 nan 0.000 0.483 178 N N -0.262 118.389 118.700 -0.082 0.000 2.084 178 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 178 N C 2.385 177.783 175.510 -0.187 0.000 1.030 178 N CA 1.346 54.300 53.050 -0.159 0.000 0.849 178 N CB -1.250 37.173 38.487 -0.106 0.000 1.012 178 N HN 0.491 nan 8.380 nan 0.000 0.423 179 c N 0.729 119.217 118.600 -0.187 0.000 2.413 179 c HA -0.045 4.525 4.570 -0.000 0.000 0.276 179 c C 2.730 176.800 174.090 -0.035 0.000 1.248 179 c CA 0.621 56.888 56.329 -0.104 0.000 1.742 179 c CB -0.980 41.461 42.510 -0.116 0.000 2.017 179 c HN 0.213 nan 8.230 nan 0.000 0.481 180 V N 1.110 120.981 119.914 -0.071 0.000 2.307 180 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 180 V C 2.194 178.227 176.094 -0.103 0.000 1.045 180 V CA 2.596 64.856 62.300 -0.067 0.000 1.024 180 V CB -1.001 30.773 31.823 -0.081 0.000 0.651 180 V HN 0.608 nan 8.190 nan 0.000 0.449 181 N N -0.012 118.574 118.700 -0.190 0.000 2.058 181 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 181 N C 1.795 177.214 175.510 -0.151 0.000 1.037 181 N CA 1.608 54.540 53.050 -0.197 0.000 0.848 181 N CB -0.204 38.108 38.487 -0.292 0.000 1.021 181 N HN 0.390 nan 8.380 nan 0.000 0.422 182 I N 0.222 120.691 120.570 -0.170 0.000 2.252 182 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 182 I C 2.030 178.074 176.117 -0.121 0.000 1.102 182 I CA 0.963 62.135 61.300 -0.213 0.000 1.385 182 I CB -0.422 37.399 38.000 -0.298 0.000 1.064 182 I HN 0.172 nan 8.210 nan 0.000 0.414 183 T N 1.151 115.727 114.554 0.037 0.000 2.708 183 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 183 T C 1.947 176.761 174.700 0.190 0.000 1.037 183 T CA 1.431 63.664 62.100 0.222 0.000 1.146 183 T CB -0.229 68.785 68.868 0.243 0.000 0.865 183 T HN 0.232 nan 8.240 nan 0.000 0.435 184 I N 0.579 121.180 120.570 0.052 0.000 2.252 184 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 184 I C 2.547 178.701 176.117 0.061 0.000 1.102 184 I CA 1.185 62.511 61.300 0.043 0.000 1.385 184 I CB -0.246 37.748 38.000 -0.009 0.000 1.064 184 I HN 0.186 nan 8.210 nan 0.000 0.414 185 K N 0.351 120.744 120.400 -0.012 0.000 2.074 185 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 185 K C 2.155 178.725 176.600 -0.051 0.000 1.048 185 K CA 1.297 57.555 56.287 -0.048 0.000 0.926 185 K CB -0.235 32.200 32.500 -0.109 0.000 0.713 185 K HN 0.359 nan 8.250 nan 0.000 0.444 186 Q N 0.139 119.884 119.800 -0.092 0.000 2.084 186 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 186 Q C 2.008 177.956 176.000 -0.086 0.000 0.978 186 Q CA 1.663 57.358 55.803 -0.180 0.000 0.844 186 Q CB -0.338 28.094 28.738 -0.510 0.000 0.898 186 Q HN 0.539 nan 8.270 nan 0.000 0.426 187 H N -0.452 118.616 119.070 -0.002 0.000 2.462 187 H HA -0.012 4.544 4.556 -0.000 0.000 0.292 187 H C 2.056 177.385 175.328 0.003 0.000 1.049 187 H CA 1.550 57.622 56.048 0.039 0.000 1.334 187 H CB -0.052 29.767 29.762 0.095 0.000 1.404 187 H HN 0.153 nan 8.280 nan 0.000 0.544 188 T N -0.054 114.554 114.554 0.090 0.000 2.639 188 T HA -0.142 4.207 4.350 -0.000 0.000 0.261 188 T C 2.291 176.987 174.700 -0.007 0.000 1.053 188 T CA 1.564 63.683 62.100 0.032 0.000 1.158 188 T CB -0.561 68.318 68.868 0.018 0.000 0.863 188 T HN 0.062 nan 8.240 nan 0.000 0.413 189 V N 1.968 121.867 119.914 -0.025 0.000 2.215 189 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 189 V C 2.803 178.871 176.094 -0.043 0.000 1.054 189 V CA 2.474 64.751 62.300 -0.038 0.000 1.012 189 V CB -1.618 30.175 31.823 -0.050 0.000 0.639 189 V HN 0.553 nan 8.190 nan 0.000 0.448 190 T N -0.620 113.897 114.554 -0.062 0.000 2.760 190 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 190 T C 1.136 175.803 174.700 -0.055 0.000 1.047 190 T CA 1.749 63.809 62.100 -0.066 0.000 1.139 190 T CB -0.512 68.292 68.868 -0.106 0.000 0.855 190 T HN 0.546 nan 8.240 nan 0.000 0.471 191 T N 4.052 118.574 114.554 -0.053 0.000 3.842 191 T HA 0.196 4.546 4.350 -0.000 0.000 0.267 191 T C 0.814 175.484 174.700 -0.051 0.000 1.173 191 T CA -0.281 61.783 62.100 -0.060 0.000 1.142 191 T CB -0.548 68.271 68.868 -0.081 0.000 1.191 191 T HN 0.515 nan 8.240 nan 0.000 0.895 197 N N -0.111 118.645 118.700 0.093 0.000 1.175 197 N HA -0.266 4.474 4.740 -0.000 0.000 0.114 197 N C -0.378 175.368 175.510 0.393 0.000 0.804 197 N CA 1.483 54.633 53.050 0.167 0.000 0.858 197 N CB -0.851 37.551 38.487 -0.142 0.000 1.032 197 N HN 0.136 nan 8.380 nan 0.000 0.617 198 F N 1.027 121.022 119.950 0.074 0.000 2.399 198 F HA 0.346 4.873 4.527 -0.000 0.000 0.342 198 F C 1.438 177.282 175.800 0.074 0.000 1.106 198 F CA -0.560 57.499 58.000 0.098 0.000 1.196 198 F CB 0.177 39.246 39.000 0.114 0.000 1.163 198 F HN 0.474 nan 8.300 nan 0.000 0.547 199 T N -1.800 112.894 114.554 0.234 0.000 2.922 199 T HA 0.259 4.609 4.350 -0.000 0.000 0.281 199 T C 1.107 175.853 174.700 0.077 0.000 1.005 199 T CA -0.573 61.599 62.100 0.120 0.000 0.982 199 T CB 1.269 70.174 68.868 0.062 0.000 1.158 199 T HN 0.681 nan 8.240 nan 0.000 0.566 200 E N 0.055 120.278 120.200 0.038 0.000 2.147 200 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 200 E C 1.763 178.351 176.600 -0.019 0.000 1.005 200 E CA 2.071 58.480 56.400 0.015 0.000 0.810 200 E CB -0.512 29.189 29.700 0.002 0.000 0.736 200 E HN 0.773 nan 8.360 nan 0.000 0.460 201 T N 0.823 115.337 114.554 -0.066 0.000 2.777 201 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 201 T C 1.259 175.887 174.700 -0.120 0.000 1.040 201 T CA 1.267 63.281 62.100 -0.142 0.000 1.141 201 T CB -0.247 68.421 68.868 -0.333 0.000 0.868 201 T HN 0.228 nan 8.240 nan 0.000 0.444 202 D N 0.808 121.155 120.400 -0.088 0.000 2.144 202 D HA -0.035 4.604 4.640 -0.000 0.000 0.200 202 D C 2.275 178.454 176.300 -0.203 0.000 0.978 202 D CA 0.642 54.560 54.000 -0.137 0.000 0.833 202 D CB -0.266 40.347 40.800 -0.312 0.000 0.961 202 D HN 0.185 nan 8.370 nan 0.000 0.470 203 V N 2.006 121.895 119.914 -0.042 0.000 2.295 203 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 203 V C 2.500 178.562 176.094 -0.053 0.000 1.049 203 V CA 2.204 64.512 62.300 0.013 0.000 1.024 203 V CB -0.415 31.449 31.823 0.069 0.000 0.648 203 V HN 0.313 nan 8.190 nan 0.000 0.447 204 K N -0.310 120.063 120.400 -0.046 0.000 2.155 204 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 204 K C 2.040 178.611 176.600 -0.048 0.000 1.052 204 K CA 1.513 57.782 56.287 -0.030 0.000 0.948 204 K CB -0.326 32.180 32.500 0.010 0.000 0.728 204 K HN 0.318 nan 8.250 nan 0.000 0.448 205 M N 0.749 120.296 119.600 -0.088 0.000 2.132 205 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 205 M C 2.564 178.662 176.300 -0.336 0.000 1.065 205 M CA 1.664 56.911 55.300 -0.088 0.000 1.122 205 M CB -0.284 32.291 32.600 -0.043 0.000 1.365 205 M HN 0.298 nan 8.290 nan 0.000 0.411 206 M N 0.420 119.658 119.600 -0.603 0.000 2.106 206 M HA -0.283 4.197 4.480 -0.000 0.000 0.259 206 M C 1.974 178.155 176.300 -0.198 0.000 1.068 206 M CA 1.962 56.976 55.300 -0.478 0.000 1.100 206 M CB -0.257 32.173 32.600 -0.284 0.000 1.351 206 M HN 0.259 nan 8.290 nan 0.000 0.404 207 E N -0.046 120.072 120.200 -0.136 0.000 2.110 207 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 207 E C 1.975 178.528 176.600 -0.079 0.000 0.988 207 E CA 1.382 57.732 56.400 -0.083 0.000 0.804 207 E CB 0.029 29.694 29.700 -0.058 0.000 0.745 207 E HN 0.564 nan 8.360 nan 0.000 0.458 208 R N -0.062 120.382 120.500 -0.093 0.000 2.073 208 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 208 R C 2.523 178.767 176.300 -0.094 0.000 1.120 208 R CA 1.088 57.123 56.100 -0.108 0.000 0.967 208 R CB -0.391 29.813 30.300 -0.160 0.000 0.862 208 R HN 0.132 nan 8.270 nan 0.000 0.436 209 V N 0.743 120.617 119.914 -0.066 0.000 2.407 209 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 209 V C 2.096 178.197 176.094 0.011 0.000 1.055 209 V CA 1.570 63.874 62.300 0.008 0.000 1.049 209 V CB -0.013 31.896 31.823 0.144 0.000 0.662 209 V HN 0.115 nan 8.190 nan 0.000 0.455 210 V N 0.095 120.000 119.914 -0.015 0.000 2.295 210 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 210 V C 2.457 178.560 176.094 0.015 0.000 1.049 210 V CA 2.551 64.851 62.300 -0.000 0.000 1.024 210 V CB -0.705 31.099 31.823 -0.032 0.000 0.648 210 V HN 0.726 nan 8.190 nan 0.000 0.447 211 E N -0.372 119.823 120.200 -0.009 0.000 2.049 211 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 211 E C 2.350 178.959 176.600 0.016 0.000 1.007 211 E CA 1.646 58.047 56.400 0.001 0.000 0.809 211 E CB -0.112 29.574 29.700 -0.023 0.000 0.749 211 E HN 0.591 nan 8.360 nan 0.000 0.450 212 Q N -0.318 119.480 119.800 -0.004 0.000 2.096 212 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 212 Q C 2.289 178.308 176.000 0.033 0.000 0.982 212 Q CA 1.695 57.500 55.803 0.005 0.000 0.850 212 Q CB -0.236 28.493 28.738 -0.015 0.000 0.901 212 Q HN 0.497 nan 8.270 nan 0.000 0.422 213 M N -0.535 119.093 119.600 0.046 0.000 2.175 213 M HA -0.161 4.318 4.480 -0.000 0.000 0.264 213 M C 2.472 178.825 176.300 0.087 0.000 1.063 213 M CA 0.891 56.228 55.300 0.062 0.000 1.119 213 M CB -0.366 32.278 32.600 0.073 0.000 1.377 213 M HN 0.249 nan 8.290 nan 0.000 0.415 214 c N 0.496 119.163 118.600 0.112 0.000 2.425 214 c HA -0.115 4.455 4.570 -0.000 0.000 0.277 214 c C 2.628 176.854 174.090 0.226 0.000 1.280 214 c CA 0.601 57.053 56.329 0.205 0.000 1.744 214 c CB -0.929 41.690 42.510 0.182 0.000 1.989 214 c HN 0.507 nan 8.230 nan 0.000 0.491 215 I N 0.504 121.147 120.570 0.122 0.000 2.252 215 I HA -0.182 3.987 4.170 -0.000 0.000 0.245 215 I C 2.570 178.724 176.117 0.062 0.000 1.102 215 I CA 1.560 62.912 61.300 0.086 0.000 1.385 215 I CB -0.710 37.315 38.000 0.042 0.000 1.064 215 I HN 0.307 nan 8.210 nan 0.000 0.414 216 T N -0.227 114.351 114.554 0.040 0.000 2.684 216 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 216 T C 1.839 176.517 174.700 -0.036 0.000 1.036 216 T CA 1.604 63.707 62.100 0.006 0.000 1.148 216 T CB -0.243 68.633 68.868 0.013 0.000 0.863 216 T HN 0.245 nan 8.240 nan 0.000 0.436 217 Q N -0.019 119.769 119.800 -0.019 0.000 2.124 217 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 217 Q C 1.866 177.699 176.000 -0.279 0.000 0.977 217 Q CA 1.464 57.200 55.803 -0.111 0.000 0.850 217 Q CB -0.544 28.152 28.738 -0.070 0.000 0.901 217 Q HN 0.715 nan 8.270 nan 0.000 0.429 218 Y N 0.737 120.732 120.300 -0.508 0.000 2.293 218 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 218 Y C 1.547 177.160 175.900 -0.479 0.000 1.137 218 Y CA 1.952 59.471 58.100 -0.968 0.000 1.202 218 Y CB 0.093 37.989 38.460 -0.940 0.000 0.990 218 Y HN 0.242 nan 8.280 nan 0.000 0.537 219 E N -0.186 119.848 120.200 -0.275 0.000 2.072 219 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 219 E C 2.236 178.682 176.600 -0.256 0.000 0.985 219 E CA 1.078 57.332 56.400 -0.244 0.000 0.801 219 E CB -0.177 29.470 29.700 -0.088 0.000 0.750 219 E HN 0.441 nan 8.360 nan 0.000 0.452 220 R N 0.772 121.144 120.500 -0.213 0.000 2.117 220 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 220 R C 2.166 178.345 176.300 -0.202 0.000 1.143 220 R CA 1.287 57.286 56.100 -0.167 0.000 0.968 220 R CB -0.093 30.126 30.300 -0.135 0.000 0.863 220 R HN 0.190 nan 8.270 nan 0.000 0.444 221 E N 0.486 120.491 120.200 -0.324 0.000 2.051 221 E HA 0.009 4.359 4.350 -0.000 0.000 0.189 221 E C 0.542 176.956 176.600 -0.310 0.000 0.979 221 E CA 0.320 56.546 56.400 -0.289 0.000 0.803 221 E CB -0.185 29.300 29.700 -0.358 0.000 0.761 221 E HN 0.013 nan 8.360 nan 0.000 0.451 222 S N 2.853 118.247 115.700 -0.510 0.000 3.106 222 S HA -0.059 4.411 4.470 -0.000 0.000 0.363 222 S C 0.120 174.615 174.600 -0.175 0.000 1.191 222 S CA 0.444 58.422 58.200 -0.371 0.000 1.191 222 S CB -0.150 62.797 63.200 -0.422 0.000 0.884 222 S HN 0.135 nan 8.310 nan 0.000 0.526 223 Q N 0.000 119.741 119.800 -0.098 0.000 2.315 223 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 223 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 223 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 223 Q HN 0.000 nan 8.270 nan 0.000 0.481