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 1i4m_1_A DATA FIRST_RESID 119 DATA SEQUENCE GAVVGGLGGY MLGSAMSRPI IHFGSDYEDR YYRENMHRYP NQVYYRPMDE DATA SEQUENCE YSNQNNFVHD CVNITIKQHT VTTTTKGENF TETDVKMMER VVEQMCITQY DATA SEQUENCE ERESQAYY 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 119 G C 0.000 174.893 174.900 -0.011 0.000 0.946 119 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 120 A N 0.009 122.816 122.820 -0.020 0.000 2.280 120 A HA 0.761 5.082 4.320 0.001 0.000 0.268 120 A C -0.286 177.280 177.584 -0.030 0.000 1.111 120 A CA -0.020 52.002 52.037 -0.024 0.000 0.814 120 A CB 0.950 19.932 19.000 -0.030 0.000 1.093 120 A HN 0.851 nan 8.150 nan 0.000 0.498 121 V N 0.212 120.103 119.914 -0.039 0.000 2.577 121 V HA 0.351 4.472 4.120 0.001 0.000 0.303 121 V C 0.125 176.174 176.094 -0.076 0.000 1.042 121 V CA -0.677 61.587 62.300 -0.060 0.000 0.872 121 V CB 1.338 33.132 31.823 -0.049 0.000 0.998 121 V HN 0.816 nan 8.190 nan 0.000 0.423 122 V N 4.314 124.160 119.914 -0.112 0.000 2.963 122 V HA 0.503 4.624 4.120 0.001 0.000 0.306 122 V C 1.172 177.204 176.094 -0.103 0.000 1.077 122 V CA 0.734 62.967 62.300 -0.112 0.000 1.124 122 V CB 1.397 33.129 31.823 -0.153 0.000 0.987 122 V HN 1.087 nan 8.190 nan 0.000 0.487 123 G N 3.450 112.205 108.800 -0.074 0.000 2.554 123 G HA2 0.446 4.407 3.960 0.001 0.000 0.238 123 G HA3 0.446 4.407 3.960 0.001 0.000 0.238 123 G C 0.911 175.781 174.900 -0.050 0.000 1.259 123 G CA 0.126 45.195 45.100 -0.052 0.000 0.843 123 G HN 2.247 nan 8.290 nan 0.000 0.582 124 G N -0.339 108.450 108.800 -0.018 0.000 2.273 124 G HA2 -0.183 3.778 3.960 0.001 0.000 0.280 124 G HA3 -0.183 3.778 3.960 0.001 0.000 0.280 124 G C 0.817 175.752 174.900 0.058 0.000 1.047 124 G CA 0.578 45.691 45.100 0.022 0.000 0.869 124 G HN 1.056 nan 8.290 nan 0.000 0.502 125 L N 0.601 121.828 121.223 0.007 0.000 2.567 125 L HA 0.475 4.816 4.340 0.001 0.000 0.225 125 L C 1.940 178.894 176.870 0.140 0.000 1.119 125 L CA 1.000 55.846 54.840 0.010 0.000 0.871 125 L CB -0.279 41.678 42.059 -0.170 0.000 1.036 125 L HN 0.409 nan 8.230 nan 0.000 0.459 126 G N -1.032 107.816 108.800 0.081 0.000 2.432 126 G HA2 0.360 4.321 3.960 0.001 0.000 0.239 126 G HA3 0.360 4.321 3.960 0.001 0.000 0.239 126 G C 1.037 175.954 174.900 0.029 0.000 1.291 126 G CA 0.221 45.350 45.100 0.048 0.000 0.863 126 G HN 0.700 nan 8.290 nan 0.000 0.560 127 G N 0.539 109.330 108.800 -0.016 0.000 2.225 127 G HA2 -0.271 3.689 3.960 0.001 0.000 0.254 127 G HA3 -0.271 3.689 3.960 0.001 0.000 0.254 127 G C 0.287 175.063 174.900 -0.207 0.000 0.988 127 G CA 0.603 45.633 45.100 -0.117 0.000 0.625 127 G HN 0.752 nan 8.290 nan 0.000 0.527 128 Y N 0.418 120.684 120.300 -0.056 0.000 2.352 128 Y HA 0.763 5.313 4.550 0.001 0.000 0.326 128 Y C 0.986 176.842 175.900 -0.072 0.000 1.166 128 Y CA -0.492 57.568 58.100 -0.066 0.000 1.182 128 Y CB 1.164 39.617 38.460 -0.011 0.000 1.216 128 Y HN 0.136 nan 8.280 nan 0.000 0.474 129 M N 3.211 122.736 119.600 -0.126 0.000 2.598 129 M HA 0.370 4.851 4.480 0.001 0.000 0.317 129 M C -1.545 174.644 176.300 -0.186 0.000 1.179 129 M CA -1.162 54.006 55.300 -0.220 0.000 0.936 129 M CB 1.999 34.312 32.600 -0.478 0.000 1.713 129 M HN 0.413 nan 8.290 nan 0.000 0.460 130 L N 1.579 122.741 121.223 -0.102 0.000 2.264 130 L HA 0.660 5.001 4.340 0.001 0.000 0.289 130 L C 0.214 177.108 176.870 0.039 0.000 1.044 130 L CA 0.160 54.848 54.840 -0.254 0.000 0.807 130 L CB 1.063 42.898 42.059 -0.372 0.000 1.192 130 L HN 0.738 nan 8.230 nan 0.000 0.425 131 G N 2.790 111.690 108.800 0.166 0.000 2.651 131 G HA2 0.383 4.344 3.960 0.001 0.000 0.260 131 G HA3 0.383 4.344 3.960 0.001 0.000 0.260 131 G C -0.359 174.575 174.900 0.056 0.000 1.216 131 G CA -0.002 45.221 45.100 0.205 0.000 0.913 131 G HN 0.881 nan 8.290 nan 0.000 0.535 132 S N -0.558 115.169 115.700 0.045 0.000 2.601 132 S HA 0.627 5.098 4.470 0.001 0.000 0.271 132 S C 0.594 175.198 174.600 0.006 0.000 1.305 132 S CA -0.083 58.129 58.200 0.019 0.000 1.022 132 S CB 1.334 64.546 63.200 0.020 0.000 0.940 132 S HN 1.362 nan 8.310 nan 0.000 0.525 133 A N 2.843 125.665 122.820 0.003 0.000 2.492 133 A HA 0.524 4.845 4.320 0.001 0.000 0.236 133 A C 0.350 177.936 177.584 0.004 0.000 1.078 133 A CA -0.191 51.848 52.037 0.002 0.000 0.773 133 A CB -0.418 18.585 19.000 0.005 0.000 1.023 133 A HN 1.197 nan 8.150 nan 0.000 0.504 134 M N -0.444 119.160 119.600 0.006 0.000 2.664 134 M HA 0.594 5.074 4.480 0.001 0.000 0.279 134 M C -0.589 175.719 176.300 0.014 0.000 1.275 134 M CA -0.637 54.667 55.300 0.007 0.000 0.829 134 M CB 1.687 34.289 32.600 0.005 0.000 1.727 134 M HN 0.364 nan 8.290 nan 0.000 0.459 135 S N 1.298 117.007 115.700 0.015 0.000 2.531 135 S HA 0.299 4.770 4.470 0.001 0.000 0.279 135 S C -0.129 174.492 174.600 0.035 0.000 1.305 135 S CA -0.577 57.636 58.200 0.021 0.000 1.058 135 S CB 0.147 63.359 63.200 0.019 0.000 0.899 135 S HN 0.514 nan 8.310 nan 0.000 0.493 136 R N 2.877 123.404 120.500 0.045 0.000 2.522 136 R HA 0.110 4.451 4.340 0.001 0.000 0.284 136 R C -2.333 174.028 176.300 0.101 0.000 1.032 136 R CA -1.018 55.129 56.100 0.078 0.000 1.049 136 R CB -0.386 29.961 30.300 0.078 0.000 0.956 136 R HN 0.374 nan 8.270 nan 0.000 0.422 137 P HA 0.001 nan 4.420 nan 0.000 0.268 137 P C -0.663 176.724 177.300 0.145 0.000 1.205 137 P CA -0.010 63.141 63.100 0.085 0.000 0.771 137 P CB 0.460 32.187 31.700 0.044 0.000 0.858 138 I N 3.761 124.360 120.570 0.048 0.000 2.312 138 I HA 0.243 4.414 4.170 0.001 0.000 0.291 138 I C 0.269 176.233 176.117 -0.255 0.000 1.031 138 I CA 0.290 61.600 61.300 0.016 0.000 1.293 138 I CB -0.010 37.972 38.000 -0.030 0.000 1.403 138 I HN 0.167 nan 8.210 nan 0.000 0.484 139 I N 5.866 126.234 120.570 -0.336 0.000 2.433 139 I HA 0.356 4.527 4.170 0.001 0.000 0.292 139 I C -0.332 175.431 176.117 -0.590 0.000 1.001 139 I CA -0.766 60.165 61.300 -0.615 0.000 1.119 139 I CB 1.211 38.744 38.000 -0.779 0.000 1.289 139 I HN 0.444 nan 8.210 nan 0.000 0.438 140 H N 5.612 124.510 119.070 -0.286 0.000 2.502 140 H HA 0.560 5.117 4.556 0.002 0.000 0.338 140 H C -1.030 174.078 175.328 -0.365 0.000 1.155 140 H CA -0.388 55.594 56.048 -0.109 0.000 1.237 140 H CB 1.692 31.431 29.762 -0.039 0.000 1.534 140 H HN 0.323 nan 8.280 nan 0.000 0.523 141 F N -1.360 118.665 119.950 0.124 0.000 2.611 141 F HA 0.347 4.875 4.527 0.001 0.000 0.324 141 F C 1.565 177.410 175.800 0.074 0.000 1.061 141 F CA -0.716 57.326 58.000 0.070 0.000 0.954 141 F CB 1.457 40.497 39.000 0.066 0.000 1.301 141 F HN 0.599 nan 8.300 nan 0.000 0.482 142 G N 0.041 108.983 108.800 0.236 0.000 2.464 142 G HA2 -0.119 3.842 3.960 0.001 0.000 0.214 142 G HA3 -0.119 3.842 3.960 0.001 0.000 0.214 142 G C 0.509 175.507 174.900 0.163 0.000 1.218 142 G CA 0.590 45.780 45.100 0.150 0.000 0.794 142 G HN 0.650 nan 8.290 nan 0.000 0.542 143 S N 0.926 116.736 115.700 0.183 0.000 2.549 143 S HA 0.089 4.560 4.470 0.001 0.000 0.286 143 S C 0.698 175.404 174.600 0.178 0.000 1.314 143 S CA 0.110 58.407 58.200 0.163 0.000 1.062 143 S CB 1.147 64.445 63.200 0.163 0.000 0.865 143 S HN 0.285 nan 8.310 nan 0.000 0.498 144 D N 1.401 121.893 120.400 0.152 0.000 2.219 144 D HA -0.097 4.544 4.640 0.001 0.000 0.205 144 D C 1.299 177.680 176.300 0.135 0.000 0.970 144 D CA 1.223 55.305 54.000 0.136 0.000 0.851 144 D CB -0.283 40.583 40.800 0.111 0.000 0.943 144 D HN 0.817 nan 8.370 nan 0.000 0.488 145 Y N 2.216 122.553 120.300 0.062 0.000 2.089 145 Y HA -0.201 4.350 4.550 0.002 0.000 0.282 145 Y C 2.142 178.074 175.900 0.053 0.000 1.139 145 Y CA 1.803 59.936 58.100 0.054 0.000 1.123 145 Y CB -0.147 38.323 38.460 0.017 0.000 0.980 145 Y HN -0.076 nan 8.280 nan 0.000 0.493 146 E N -0.464 119.758 120.200 0.037 0.000 2.153 146 E HA -0.251 4.100 4.350 0.001 0.000 0.194 146 E C 1.747 178.180 176.600 -0.278 0.000 0.988 146 E CA 1.397 57.659 56.400 -0.229 0.000 0.811 146 E CB -0.273 29.230 29.700 -0.329 0.000 0.746 146 E HN 0.588 nan 8.360 nan 0.000 0.466 147 D N 0.648 121.062 120.400 0.023 0.000 2.097 147 D HA -0.172 4.469 4.640 0.001 0.000 0.195 147 D C 2.072 178.470 176.300 0.164 0.000 0.989 147 D CA 1.125 55.265 54.000 0.234 0.000 0.827 147 D CB 0.094 41.060 40.800 0.276 0.000 0.966 147 D HN -0.023 nan 8.370 nan 0.000 0.456 148 R N -1.347 119.183 120.500 0.050 0.000 2.093 148 R HA -0.150 4.190 4.340 0.001 0.000 0.224 148 R C 2.175 178.442 176.300 -0.056 0.000 1.101 148 R CA 0.797 56.902 56.100 0.008 0.000 0.979 148 R CB -0.487 29.796 30.300 -0.029 0.000 0.877 148 R HN 0.304 nan 8.270 nan 0.000 0.441 149 Y N 0.222 120.366 120.300 -0.261 0.000 2.128 149 Y HA -0.329 4.222 4.550 0.002 0.000 0.284 149 Y C 2.026 177.866 175.900 -0.100 0.000 1.154 149 Y CA 2.168 60.102 58.100 -0.278 0.000 1.149 149 Y CB -0.549 37.632 38.460 -0.464 0.000 0.976 149 Y HN 0.183 nan 8.280 nan 0.000 0.505 150 Y N 0.861 121.142 120.300 -0.032 0.000 2.145 150 Y HA -0.260 4.291 4.550 0.002 0.000 0.286 150 Y C 2.802 178.699 175.900 -0.005 0.000 1.145 150 Y CA 2.211 60.338 58.100 0.046 0.000 1.148 150 Y CB -0.631 37.908 38.460 0.131 0.000 0.981 150 Y HN 0.091 nan 8.280 nan 0.000 0.507 151 R N 0.467 120.991 120.500 0.039 0.000 2.096 151 R HA -0.203 4.138 4.340 0.001 0.000 0.240 151 R C 1.970 178.177 176.300 -0.154 0.000 1.139 151 R CA 2.309 58.390 56.100 -0.031 0.000 0.952 151 R CB -0.266 30.072 30.300 0.063 0.000 0.854 151 R HN 0.512 nan 8.270 nan 0.000 0.436 152 E N -0.906 119.177 120.200 -0.196 0.000 2.435 152 E HA -0.034 4.317 4.350 0.001 0.000 0.195 152 E C 0.772 177.244 176.600 -0.213 0.000 1.029 152 E CA 0.400 56.681 56.400 -0.199 0.000 0.865 152 E CB 0.230 29.806 29.700 -0.206 0.000 0.833 152 E HN 0.443 nan 8.360 nan 0.000 0.510 153 N N 0.503 118.946 118.700 -0.428 0.000 2.181 153 N HA 0.060 4.801 4.740 0.001 0.000 0.207 153 N C 1.821 176.788 175.510 -0.905 0.000 1.182 153 N CA 0.114 52.796 53.050 -0.613 0.000 0.893 153 N CB 0.369 38.363 38.487 -0.822 0.000 1.032 153 N HN 0.222 nan 8.380 nan 0.000 0.513 154 M N 1.161 120.317 119.600 -0.740 0.000 2.195 154 M HA -0.143 4.338 4.480 0.001 0.000 0.260 154 M C 1.885 177.856 176.300 -0.547 0.000 1.066 154 M CA 1.571 56.407 55.300 -0.774 0.000 1.089 154 M CB -1.015 31.103 32.600 -0.803 0.000 1.377 154 M HN 0.079 nan 8.290 nan 0.000 0.411 155 H N 0.587 119.399 119.070 -0.429 0.000 2.545 155 H HA 0.028 4.585 4.556 0.001 0.000 0.282 155 H C 1.184 176.355 175.328 -0.261 0.000 1.020 155 H CA 1.132 57.022 56.048 -0.263 0.000 1.243 155 H CB -0.702 28.943 29.762 -0.194 0.000 1.377 155 H HN 0.577 nan 8.280 nan 0.000 0.581 156 R N -0.180 119.725 120.500 -0.991 0.000 2.297 156 R HA 0.162 4.503 4.340 0.001 0.000 0.197 156 R C -0.045 176.110 176.300 -0.241 0.000 0.943 156 R CA 0.037 55.724 56.100 -0.687 0.000 1.038 156 R CB 0.268 30.095 30.300 -0.788 0.000 0.957 156 R HN 0.346 nan 8.270 nan 0.000 0.484 157 Y N 0.551 120.779 120.300 -0.119 0.000 2.519 157 Y HA 0.356 4.907 4.550 0.002 0.000 0.324 157 Y C -1.962 173.753 175.900 -0.308 0.000 1.214 157 Y CA -3.336 54.639 58.100 -0.208 0.000 1.260 157 Y CB 0.405 38.786 38.460 -0.131 0.000 1.311 157 Y HN -0.194 nan 8.280 nan 0.000 0.505 158 P HA 0.011 nan 4.420 nan 0.000 0.272 158 P C -0.356 176.917 177.300 -0.045 0.000 1.230 158 P CA -0.102 62.862 63.100 -0.226 0.000 0.788 158 P CB 0.520 32.061 31.700 -0.265 0.000 0.949 159 N N 0.157 118.851 118.700 -0.010 0.000 2.241 159 N HA 0.032 4.773 4.740 0.001 0.000 0.238 159 N C -0.542 174.969 175.510 0.001 0.000 1.244 159 N CA -0.225 52.831 53.050 0.009 0.000 0.880 159 N CB 0.360 38.858 38.487 0.017 0.000 1.179 159 N HN 0.548 nan 8.380 nan 0.000 0.513 160 Q N -0.804 118.988 119.800 -0.013 0.000 2.472 160 Q HA 0.606 4.947 4.340 0.001 0.000 0.281 160 Q C -1.345 174.629 176.000 -0.044 0.000 0.997 160 Q CA -1.158 54.628 55.803 -0.028 0.000 0.828 160 Q CB 2.206 30.914 28.738 -0.049 0.000 1.443 160 Q HN -0.035 nan 8.270 nan 0.000 0.390 161 V N -1.780 118.116 119.914 -0.030 0.000 3.074 161 V HA 0.654 4.775 4.120 0.001 0.000 0.314 161 V C -1.357 174.739 176.094 0.003 0.000 1.117 161 V CA -0.879 61.427 62.300 0.010 0.000 1.014 161 V CB 1.577 33.445 31.823 0.075 0.000 1.057 161 V HN 0.823 nan 8.190 nan 0.000 0.438 162 Y N 2.446 122.815 120.300 0.115 0.000 2.352 162 Y HA 0.784 5.334 4.550 0.001 0.000 0.326 162 Y C -0.030 176.017 175.900 0.245 0.000 1.166 162 Y CA 0.192 58.367 58.100 0.125 0.000 1.182 162 Y CB 1.713 40.132 38.460 -0.068 0.000 1.216 162 Y HN 0.893 nan 8.280 nan 0.000 0.474 163 Y N -1.185 119.324 120.300 0.349 0.000 2.656 163 Y HA 0.728 5.278 4.550 0.001 0.000 0.334 163 Y C -1.420 174.581 175.900 0.168 0.000 1.179 163 Y CA -1.928 56.253 58.100 0.135 0.000 1.050 163 Y CB 1.159 39.590 38.460 -0.049 0.000 1.308 163 Y HN 0.449 nan 8.280 nan 0.000 0.456 164 R N 1.099 121.646 120.500 0.078 0.000 2.720 164 R HA 0.524 4.865 4.340 0.001 0.000 0.272 164 R C -2.829 173.696 176.300 0.376 0.000 0.991 164 R CA -2.110 53.977 56.100 -0.021 0.000 1.010 164 R CB 1.200 31.392 30.300 -0.180 0.000 1.141 164 R HN 0.406 nan 8.270 nan 0.000 0.494 165 P HA -0.089 nan 4.420 nan 0.000 0.261 165 P C 0.716 178.238 177.300 0.371 0.000 1.173 165 P CA 0.345 63.605 63.100 0.266 0.000 0.760 165 P CB 0.455 32.208 31.700 0.088 0.000 0.783 166 M N 2.797 122.629 119.600 0.387 0.000 2.144 166 M HA -0.202 4.279 4.480 0.001 0.000 0.260 166 M C 1.117 177.559 176.300 0.238 0.000 1.067 166 M CA 2.109 57.614 55.300 0.341 0.000 1.095 166 M CB -1.493 31.202 32.600 0.158 0.000 1.365 166 M HN 0.451 nan 8.290 nan 0.000 0.406 167 D N -0.809 119.670 120.400 0.132 0.000 2.403 167 D HA -0.160 4.481 4.640 0.001 0.000 0.227 167 D C 1.147 177.448 176.300 0.002 0.000 0.995 167 D CA 0.870 54.906 54.000 0.060 0.000 0.928 167 D CB -0.467 40.354 40.800 0.035 0.000 0.887 167 D HN 0.504 nan 8.370 nan 0.000 0.529 168 E N -1.255 118.910 120.200 -0.059 0.000 2.472 168 E HA 0.053 4.404 4.350 0.001 0.000 0.196 168 E C -0.423 175.933 176.600 -0.408 0.000 1.033 168 E CA -0.002 56.224 56.400 -0.291 0.000 0.886 168 E CB 0.291 29.685 29.700 -0.510 0.000 0.944 168 E HN 0.390 nan 8.360 nan 0.000 0.492 169 Y N -0.991 119.370 120.300 0.101 0.000 2.549 169 Y HA 0.245 4.796 4.550 0.001 0.000 0.339 169 Y C 1.067 177.006 175.900 0.065 0.000 1.053 169 Y CA -0.781 57.382 58.100 0.106 0.000 1.105 169 Y CB 2.011 40.583 38.460 0.187 0.000 1.258 169 Y HN -0.250 nan 8.280 nan 0.000 0.478 170 S N 0.127 115.971 115.700 0.240 0.000 2.559 170 S HA 0.135 4.606 4.470 0.001 0.000 0.226 170 S C -0.339 174.329 174.600 0.113 0.000 1.030 170 S CA -0.327 57.952 58.200 0.131 0.000 0.956 170 S CB -0.268 62.985 63.200 0.087 0.000 0.900 170 S HN 0.818 nan 8.310 nan 0.000 0.510 171 N N -0.442 118.347 118.700 0.147 0.000 2.484 171 N HA 0.267 5.008 4.740 0.001 0.000 0.269 171 N C 0.170 175.712 175.510 0.052 0.000 1.237 171 N CA -0.747 52.351 53.050 0.080 0.000 0.838 171 N CB 1.015 39.541 38.487 0.066 0.000 1.593 171 N HN -0.157 nan 8.380 nan 0.000 0.485 172 Q N 0.841 120.640 119.800 -0.002 0.000 2.050 172 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 172 Q C 0.914 176.929 176.000 0.026 0.000 0.980 172 Q CA 1.809 57.590 55.803 -0.037 0.000 0.840 172 Q CB -0.174 28.533 28.738 -0.052 0.000 0.898 172 Q HN 0.631 nan 8.270 nan 0.000 0.424 173 N N 0.760 119.483 118.700 0.038 0.000 2.060 173 N HA -0.209 4.532 4.740 0.001 0.000 0.195 173 N C 1.354 176.918 175.510 0.089 0.000 1.028 173 N CA 1.910 54.996 53.050 0.060 0.000 0.861 173 N CB -0.574 37.941 38.487 0.046 0.000 1.029 173 N HN 0.454 nan 8.380 nan 0.000 0.428 174 N N -0.121 118.632 118.700 0.089 0.000 2.270 174 N HA -0.086 4.655 4.740 0.001 0.000 0.181 174 N C 1.691 177.208 175.510 0.011 0.000 1.016 174 N CA 0.341 53.476 53.050 0.141 0.000 0.870 174 N CB -0.196 38.447 38.487 0.260 0.000 0.979 174 N HN 0.166 nan 8.380 nan 0.000 0.431 175 F N 1.823 121.446 119.950 -0.546 0.000 2.102 175 F HA -0.146 4.382 4.527 0.001 0.000 0.298 175 F C 2.036 177.676 175.800 -0.267 0.000 1.105 175 F CA 1.007 58.422 58.000 -0.975 0.000 1.239 175 F CB -0.211 38.259 39.000 -0.884 0.000 0.991 175 F HN -0.236 nan 8.300 nan 0.000 0.474 176 V N 0.078 120.079 119.914 0.145 0.000 2.427 176 V HA -0.315 3.806 4.120 0.001 0.000 0.248 176 V C 2.282 178.411 176.094 0.058 0.000 1.051 176 V CA 2.290 64.665 62.300 0.124 0.000 1.048 176 V CB -1.101 30.803 31.823 0.136 0.000 0.666 176 V HN 0.540 nan 8.190 nan 0.000 0.456 177 H N 0.777 119.851 119.070 0.007 0.000 2.290 177 H HA -0.195 4.362 4.556 0.002 0.000 0.298 177 H C 2.073 177.415 175.328 0.023 0.000 1.087 177 H CA 2.347 58.409 56.048 0.023 0.000 1.291 177 H CB -0.139 29.651 29.762 0.047 0.000 1.369 177 H HN 0.395 nan 8.280 nan 0.000 0.492 178 D N -0.355 120.105 120.400 0.102 0.000 2.117 178 D HA -0.196 4.445 4.640 0.001 0.000 0.197 178 D C 2.536 178.834 176.300 -0.003 0.000 0.987 178 D CA 1.286 55.350 54.000 0.106 0.000 0.829 178 D CB -1.051 39.942 40.800 0.322 0.000 0.961 178 D HN 0.460 nan 8.370 nan 0.000 0.460 179 C N 0.592 119.850 119.300 -0.069 0.000 2.413 179 C HA -0.135 4.326 4.460 0.001 0.000 0.277 179 C C 2.858 177.815 174.990 -0.055 0.000 1.228 179 C CA 0.715 59.697 59.018 -0.061 0.000 1.731 179 C CB -0.951 26.712 27.740 -0.128 0.000 2.042 179 C HN 0.119 nan 8.230 nan 0.000 0.468 180 V N 2.161 122.034 119.914 -0.069 0.000 2.255 180 V HA -0.226 3.895 4.120 0.001 0.000 0.247 180 V C 2.471 178.499 176.094 -0.109 0.000 1.051 180 V CA 2.533 64.791 62.300 -0.071 0.000 1.018 180 V CB -0.859 30.924 31.823 -0.066 0.000 0.641 180 V HN 0.589 nan 8.190 nan 0.000 0.445 181 N N -0.352 118.237 118.700 -0.185 0.000 2.084 181 N HA -0.130 4.611 4.740 0.001 0.000 0.190 181 N C 1.733 177.140 175.510 -0.172 0.000 1.030 181 N CA 1.613 54.548 53.050 -0.192 0.000 0.849 181 N CB -0.227 38.087 38.487 -0.288 0.000 1.012 181 N HN 0.389 nan 8.380 nan 0.000 0.423 182 I N 1.291 121.724 120.570 -0.228 0.000 2.500 182 I HA -0.112 4.059 4.170 0.001 0.000 0.252 182 I C 1.911 177.890 176.117 -0.230 0.000 1.142 182 I CA 1.131 62.237 61.300 -0.323 0.000 1.451 182 I CB -0.431 37.159 38.000 -0.684 0.000 1.093 182 I HN 0.021 nan 8.210 nan 0.000 0.430 183 T N 0.676 115.172 114.554 -0.097 0.000 2.777 183 T HA -0.095 4.256 4.350 0.001 0.000 0.266 183 T C 2.010 176.743 174.700 0.054 0.000 1.040 183 T CA 1.758 63.902 62.100 0.074 0.000 1.141 183 T CB -0.229 68.703 68.868 0.105 0.000 0.868 183 T HN 0.267 nan 8.240 nan 0.000 0.444 184 I N 0.545 121.114 120.570 -0.002 0.000 2.252 184 I HA -0.143 4.028 4.170 0.001 0.000 0.245 184 I C 2.567 178.701 176.117 0.028 0.000 1.102 184 I CA 1.241 62.554 61.300 0.021 0.000 1.385 184 I CB -0.279 37.709 38.000 -0.021 0.000 1.064 184 I HN 0.191 nan 8.210 nan 0.000 0.414 185 K N 0.267 120.645 120.400 -0.037 0.000 2.057 185 K HA -0.265 4.056 4.320 0.001 0.000 0.207 185 K C 2.176 178.748 176.600 -0.047 0.000 1.049 185 K CA 1.494 57.750 56.287 -0.052 0.000 0.931 185 K CB -0.173 32.269 32.500 -0.096 0.000 0.714 185 K HN 0.116 nan 8.250 nan 0.000 0.440 186 Q N 0.386 120.144 119.800 -0.071 0.000 2.119 186 Q HA -0.193 4.147 4.340 0.001 0.000 0.201 186 Q C 1.814 177.840 176.000 0.043 0.000 0.972 186 Q CA 1.723 57.486 55.803 -0.066 0.000 0.847 186 Q CB -0.282 28.356 28.738 -0.167 0.000 0.903 186 Q HN 0.382 nan 8.270 nan 0.000 0.433 187 H N -1.018 118.062 119.070 0.016 0.000 2.353 187 H HA -0.030 4.527 4.556 0.002 0.000 0.300 187 H C 1.651 176.990 175.328 0.018 0.000 1.090 187 H CA 2.207 58.279 56.048 0.040 0.000 1.327 187 H CB -0.187 29.609 29.762 0.057 0.000 1.383 187 H HN 0.283 nan 8.280 nan 0.000 0.508 188 T N 0.090 114.665 114.554 0.035 0.000 2.720 188 T HA -0.163 4.188 4.350 0.001 0.000 0.268 188 T C 2.146 176.808 174.700 -0.062 0.000 1.037 188 T CA 1.899 63.988 62.100 -0.018 0.000 1.144 188 T CB -0.565 68.308 68.868 0.010 0.000 0.864 188 T HN 0.439 nan 8.240 nan 0.000 0.444 189 V N -0.044 119.836 119.914 -0.057 0.000 3.041 189 V HA 0.081 4.202 4.120 0.001 0.000 0.260 189 V C 1.030 177.079 176.094 -0.074 0.000 1.105 189 V CA 0.428 62.691 62.300 -0.060 0.000 1.125 189 V CB -1.445 30.345 31.823 -0.055 0.000 0.730 189 V HN 0.230 nan 8.190 nan 0.000 0.479 190 T N 2.922 117.415 114.554 -0.101 0.000 2.871 190 T HA 0.159 4.510 4.350 0.001 0.000 0.296 190 T C 0.481 175.113 174.700 -0.114 0.000 0.998 190 T CA 0.727 62.762 62.100 -0.108 0.000 1.162 190 T CB 0.185 68.960 68.868 -0.154 0.000 0.947 190 T HN 0.652 nan 8.240 nan 0.000 0.536 191 T N 3.530 118.036 114.554 -0.079 0.000 2.904 191 T HA 0.541 4.892 4.350 0.001 0.000 0.290 191 T C 0.468 175.120 174.700 -0.079 0.000 1.018 191 T CA -0.438 61.618 62.100 -0.073 0.000 1.075 191 T CB 1.206 70.044 68.868 -0.051 0.000 0.986 191 T HN 0.715 nan 8.240 nan 0.000 0.523 192 T N 0.834 115.339 114.554 -0.083 0.000 2.831 192 T HA 0.443 4.794 4.350 0.001 0.000 0.333 192 T C -0.693 173.948 174.700 -0.097 0.000 1.684 192 T CA -0.720 61.328 62.100 -0.086 0.000 1.049 192 T CB 0.941 69.747 68.868 -0.104 0.000 1.518 192 T HN 0.838 nan 8.240 nan 0.000 0.491 193 T N 1.185 115.682 114.554 -0.094 0.000 2.904 193 T HA 0.427 4.777 4.350 0.001 0.000 0.290 193 T C 1.318 175.904 174.700 -0.190 0.000 1.018 193 T CA -0.552 61.485 62.100 -0.106 0.000 1.075 193 T CB 0.855 69.681 68.868 -0.070 0.000 0.986 193 T HN 0.696 nan 8.240 nan 0.000 0.523 194 K N 1.350 121.603 120.400 -0.246 0.000 2.280 194 K HA -0.046 4.274 4.320 0.001 0.000 0.202 194 K C 2.437 178.611 176.600 -0.709 0.000 1.047 194 K CA 1.145 57.098 56.287 -0.557 0.000 0.942 194 K CB -0.630 31.582 32.500 -0.479 0.000 0.739 194 K HN 0.828 nan 8.250 nan 0.000 0.457 195 G N 1.873 110.527 108.800 -0.243 0.000 2.418 195 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 195 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 195 G C 1.166 176.039 174.900 -0.044 0.000 1.158 195 G CA 0.576 45.652 45.100 -0.039 0.000 0.771 195 G HN 0.345 nan 8.290 nan 0.000 0.545 196 E N 0.260 120.406 120.200 -0.089 0.000 2.274 196 E HA -0.023 4.328 4.350 0.001 0.000 0.194 196 E C 1.960 178.520 176.600 -0.066 0.000 0.996 196 E CA 0.147 56.519 56.400 -0.047 0.000 0.840 196 E CB 0.009 29.680 29.700 -0.048 0.000 0.772 196 E HN 0.314 nan 8.360 nan 0.000 0.491 197 N N -0.085 118.498 118.700 -0.195 0.000 2.424 197 N HA 0.021 4.762 4.740 0.001 0.000 0.178 197 N C -0.167 175.287 175.510 -0.093 0.000 1.060 197 N CA 0.253 53.176 53.050 -0.212 0.000 0.901 197 N CB 0.349 38.645 38.487 -0.318 0.000 0.979 197 N HN 0.038 nan 8.380 nan 0.000 0.451 198 F N 0.879 120.831 119.950 0.004 0.000 2.384 198 F HA 0.137 4.666 4.527 0.002 0.000 0.338 198 F C 1.411 177.224 175.800 0.023 0.000 1.103 198 F CA -0.809 57.197 58.000 0.008 0.000 1.157 198 F CB 1.193 40.197 39.000 0.007 0.000 1.167 198 F HN -0.147 nan 8.300 nan 0.000 0.529 199 T N -1.766 112.926 114.554 0.230 0.000 2.919 199 T HA 0.223 4.574 4.350 0.001 0.000 0.282 199 T C 0.864 175.590 174.700 0.045 0.000 1.020 199 T CA -0.724 61.442 62.100 0.110 0.000 0.994 199 T CB 1.613 70.522 68.868 0.068 0.000 1.180 199 T HN 0.723 nan 8.240 nan 0.000 0.566 200 E N 0.108 120.306 120.200 -0.003 0.000 2.097 200 E HA -0.192 4.159 4.350 0.001 0.000 0.196 200 E C 1.869 178.453 176.600 -0.026 0.000 1.000 200 E CA 2.031 58.419 56.400 -0.021 0.000 0.804 200 E CB -0.542 29.136 29.700 -0.037 0.000 0.740 200 E HN 0.750 nan 8.360 nan 0.000 0.454 201 T N 1.082 115.621 114.554 -0.025 0.000 2.720 201 T HA -0.158 4.193 4.350 0.001 0.000 0.268 201 T C 1.263 175.939 174.700 -0.041 0.000 1.037 201 T CA 1.393 63.479 62.100 -0.023 0.000 1.144 201 T CB -0.334 68.526 68.868 -0.013 0.000 0.864 201 T HN 0.241 nan 8.240 nan 0.000 0.444 202 D N 0.788 121.158 120.400 -0.051 0.000 2.117 202 D HA -0.067 4.574 4.640 0.001 0.000 0.197 202 D C 2.303 178.457 176.300 -0.244 0.000 0.987 202 D CA 0.782 54.684 54.000 -0.163 0.000 0.829 202 D CB -0.413 40.281 40.800 -0.178 0.000 0.961 202 D HN 0.210 nan 8.370 nan 0.000 0.460 203 V N 1.477 121.296 119.914 -0.158 0.000 2.287 203 V HA -0.253 3.868 4.120 0.001 0.000 0.248 203 V C 2.530 178.561 176.094 -0.105 0.000 1.053 203 V CA 1.649 63.870 62.300 -0.131 0.000 1.027 203 V CB -0.477 31.312 31.823 -0.056 0.000 0.646 203 V HN 0.188 nan 8.190 nan 0.000 0.447 204 K N -0.525 119.830 120.400 -0.075 0.000 2.026 204 K HA -0.198 4.123 4.320 0.001 0.000 0.208 204 K C 2.281 178.844 176.600 -0.063 0.000 1.048 204 K CA 1.703 57.957 56.287 -0.055 0.000 0.929 204 K CB -0.162 32.317 32.500 -0.036 0.000 0.713 204 K HN 0.260 nan 8.250 nan 0.000 0.439 205 M N 0.380 119.935 119.600 -0.075 0.000 2.080 205 M HA -0.195 4.286 4.480 0.001 0.000 0.260 205 M C 2.298 178.543 176.300 -0.092 0.000 1.068 205 M CA 1.672 56.929 55.300 -0.071 0.000 1.109 205 M CB -0.808 31.748 32.600 -0.073 0.000 1.342 205 M HN 0.297 nan 8.290 nan 0.000 0.405 206 M N -0.444 119.068 119.600 -0.148 0.000 2.159 206 M HA -0.194 4.287 4.480 0.001 0.000 0.263 206 M C 1.923 178.171 176.300 -0.086 0.000 1.063 206 M CA 1.512 56.726 55.300 -0.144 0.000 1.110 206 M CB -0.534 31.927 32.600 -0.232 0.000 1.374 206 M HN 0.316 nan 8.290 nan 0.000 0.411 207 E N -0.195 119.960 120.200 -0.076 0.000 2.153 207 E HA -0.182 4.169 4.350 0.001 0.000 0.194 207 E C 2.104 178.681 176.600 -0.038 0.000 0.988 207 E CA 0.936 57.307 56.400 -0.049 0.000 0.811 207 E CB -0.018 29.657 29.700 -0.043 0.000 0.746 207 E HN 0.485 nan 8.360 nan 0.000 0.466 208 R N 0.220 120.696 120.500 -0.039 0.000 2.062 208 R HA -0.039 4.302 4.340 0.001 0.000 0.226 208 R C 2.528 178.814 176.300 -0.023 0.000 1.125 208 R CA 0.810 56.893 56.100 -0.027 0.000 0.966 208 R CB -0.404 29.883 30.300 -0.023 0.000 0.861 208 R HN 0.072 nan 8.270 nan 0.000 0.433 209 V N 0.721 120.618 119.914 -0.028 0.000 2.379 209 V HA -0.151 3.970 4.120 0.001 0.000 0.245 209 V C 2.098 178.183 176.094 -0.015 0.000 1.044 209 V CA 1.487 63.775 62.300 -0.019 0.000 1.036 209 V CB 0.036 31.846 31.823 -0.022 0.000 0.664 209 V HN 0.088 nan 8.190 nan 0.000 0.453 210 V N 0.422 120.324 119.914 -0.022 0.000 2.490 210 V HA -0.264 3.857 4.120 0.001 0.000 0.250 210 V C 2.469 178.560 176.094 -0.006 0.000 1.061 210 V CA 2.445 64.739 62.300 -0.012 0.000 1.064 210 V CB -0.681 31.132 31.823 -0.016 0.000 0.670 210 V HN 0.755 nan 8.190 nan 0.000 0.461 211 E N -0.199 119.994 120.200 -0.012 0.000 2.072 211 E HA -0.259 4.091 4.350 0.001 0.000 0.191 211 E C 2.271 178.869 176.600 -0.004 0.000 0.985 211 E CA 1.357 57.750 56.400 -0.011 0.000 0.801 211 E CB -0.071 29.618 29.700 -0.018 0.000 0.750 211 E HN 0.677 nan 8.360 nan 0.000 0.452 212 Q N -0.319 119.479 119.800 -0.002 0.000 2.079 212 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 212 Q C 2.280 178.289 176.000 0.016 0.000 0.974 212 Q CA 1.593 57.399 55.803 0.005 0.000 0.840 212 Q CB -0.052 28.688 28.738 0.003 0.000 0.898 212 Q HN 0.433 nan 8.270 nan 0.000 0.430 213 M N -0.533 119.076 119.600 0.015 0.000 2.200 213 M HA -0.156 4.325 4.480 0.001 0.000 0.265 213 M C 2.333 178.653 176.300 0.034 0.000 1.066 213 M CA 0.801 56.115 55.300 0.023 0.000 1.127 213 M CB -0.220 32.391 32.600 0.018 0.000 1.379 213 M HN 0.308 nan 8.290 nan 0.000 0.420 214 C N 0.433 119.751 119.300 0.031 0.000 2.435 214 C HA -0.081 4.380 4.460 0.001 0.000 0.279 214 C C 2.620 177.651 174.990 0.069 0.000 1.321 214 C CA 0.593 59.637 59.018 0.043 0.000 1.752 214 C CB -0.837 26.916 27.740 0.022 0.000 1.959 214 C HN 0.498 nan 8.230 nan 0.000 0.500 215 I N 0.386 120.986 120.570 0.051 0.000 2.439 215 I HA -0.156 4.014 4.170 0.001 0.000 0.251 215 I C 2.454 178.639 176.117 0.113 0.000 1.139 215 I CA 1.398 62.742 61.300 0.073 0.000 1.438 215 I CB -0.490 37.528 38.000 0.030 0.000 1.085 215 I HN 0.320 nan 8.210 nan 0.000 0.427 216 T N -0.408 114.190 114.554 0.074 0.000 2.821 216 T HA -0.222 4.129 4.350 0.001 0.000 0.267 216 T C 1.823 176.565 174.700 0.071 0.000 1.046 216 T CA 1.170 63.308 62.100 0.064 0.000 1.139 216 T CB -0.161 68.731 68.868 0.041 0.000 0.871 216 T HN 0.200 nan 8.240 nan 0.000 0.454 217 Q N 0.094 119.941 119.800 0.079 0.000 2.167 217 Q HA -0.074 4.267 4.340 0.001 0.000 0.202 217 Q C 1.822 177.878 176.000 0.093 0.000 0.970 217 Q CA 1.309 57.156 55.803 0.073 0.000 0.855 217 Q CB -0.545 28.235 28.738 0.071 0.000 0.911 217 Q HN 0.680 nan 8.270 nan 0.000 0.438 218 Y N 1.064 121.372 120.300 0.014 0.000 2.181 218 Y HA -0.177 4.374 4.550 0.001 0.000 0.288 218 Y C 1.596 177.503 175.900 0.011 0.000 1.146 218 Y CA 2.199 60.306 58.100 0.011 0.000 1.164 218 Y CB 0.014 38.474 38.460 -0.000 0.000 0.982 218 Y HN 0.256 nan 8.280 nan 0.000 0.515 219 E N -0.295 119.924 120.200 0.033 0.000 2.150 219 E HA -0.197 4.154 4.350 0.001 0.000 0.193 219 E C 2.252 178.809 176.600 -0.072 0.000 0.985 219 E CA 1.092 57.467 56.400 -0.042 0.000 0.814 219 E CB -0.194 29.531 29.700 0.042 0.000 0.752 219 E HN 0.497 nan 8.360 nan 0.000 0.466 220 R N 0.784 121.265 120.500 -0.032 0.000 2.066 220 R HA -0.102 4.239 4.340 0.001 0.000 0.232 220 R C 2.240 178.520 176.300 -0.033 0.000 1.131 220 R CA 1.040 57.129 56.100 -0.018 0.000 0.955 220 R CB -0.046 30.257 30.300 0.005 0.000 0.851 220 R HN 0.099 nan 8.270 nan 0.000 0.432 221 E N 0.390 120.554 120.200 -0.060 0.000 2.110 221 E HA -0.104 4.247 4.350 0.001 0.000 0.193 221 E C 2.066 178.637 176.600 -0.048 0.000 0.988 221 E CA 1.172 57.548 56.400 -0.039 0.000 0.804 221 E CB -0.161 29.512 29.700 -0.044 0.000 0.745 221 E HN 0.169 nan 8.360 nan 0.000 0.458 222 S N 1.262 116.818 115.700 -0.240 0.000 2.355 222 S HA -0.154 4.317 4.470 0.001 0.000 0.222 222 S C 1.989 176.550 174.600 -0.065 0.000 1.031 222 S CA 0.982 59.025 58.200 -0.261 0.000 0.993 222 S CB -0.143 62.794 63.200 -0.439 0.000 0.859 222 S HN 0.295 nan 8.310 nan 0.000 0.453 223 Q N 0.845 120.615 119.800 -0.051 0.000 1.975 223 Q HA -0.063 4.278 4.340 0.001 0.000 0.205 223 Q C 1.872 177.900 176.000 0.046 0.000 0.990 223 Q CA 1.582 57.384 55.803 -0.002 0.000 0.845 223 Q CB -0.294 28.440 28.738 -0.006 0.000 0.913 223 Q HN 0.551 nan 8.270 nan 0.000 0.420 224 A N -0.184 122.666 122.820 0.050 0.000 2.359 224 A HA 0.027 4.348 4.320 0.001 0.000 0.240 224 A C -0.151 177.497 177.584 0.107 0.000 1.306 224 A CA -0.425 51.649 52.037 0.062 0.000 0.898 224 A CB -0.616 18.403 19.000 0.032 0.000 0.956 224 A HN 0.357 nan 8.150 nan 0.000 0.497 225 Y N 0.115 120.412 120.300 -0.005 0.000 3.012 225 Y HA 0.059 4.609 4.550 0.001 0.000 0.348 225 Y C 0.305 176.292 175.900 0.144 0.000 1.280 225 Y CA 1.675 59.787 58.100 0.019 0.000 1.492 225 Y CB -0.299 38.143 38.460 -0.031 0.000 1.315 225 Y HN 0.547 nan 8.280 nan 0.000 0.651 226 Y N 0.000 119.655 120.300 -1.074 0.000 2.660 226 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 226 Y CA 0.000 57.594 58.100 -0.843 0.000 1.940 226 Y CB 0.000 38.157 38.460 -0.506 0.000 1.050 226 Y HN 0.000 nan 8.280 nan 0.000 0.758