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 2dnk_1_A DATA FIRST_RESID 136 DATA SEQUENCE GSSGSSGCLR QPPSHRKLFV GMLNKQQSED DVRRLFEAFG NIEECTILRG DATA SEQUENCE PDGNSKGCAF VKYSSHAEAQ AAINALHGSQ TMPGASSSLV VKFADTDKES DATA SEQUENCE GPSSG 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 136 G HA2 0.000 nan 3.960 nan 0.000 0.244 136 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 136 G C 0.000 174.901 174.900 0.002 0.000 0.946 136 G CA 0.000 45.101 45.100 0.002 0.000 0.502 137 S N 0.119 115.820 115.700 0.001 0.000 3.491 137 S HA -0.303 4.167 4.470 -0.000 0.000 0.371 137 S C -1.378 173.222 174.600 -0.001 0.000 0.980 137 S CA 0.015 58.215 58.200 0.000 0.000 1.204 137 S CB 0.267 63.468 63.200 0.001 0.000 0.915 137 S HN -0.043 8.268 8.310 0.001 0.000 0.482 138 S N 1.051 116.751 115.700 -0.001 0.000 2.437 138 S HA 0.122 4.591 4.470 -0.002 0.000 0.305 138 S C 0.275 174.874 174.600 -0.002 0.000 1.109 138 S CA 0.013 58.212 58.200 -0.001 0.000 1.099 138 S CB 0.159 63.359 63.200 -0.001 0.000 1.004 138 S HN -0.339 7.969 8.310 -0.001 0.001 0.475 139 G N 7.639 116.437 108.800 -0.003 0.000 3.055 139 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.654 139 G HA3 -0.143 3.815 3.960 -0.004 0.000 0.654 139 G C 0.126 175.023 174.900 -0.006 0.000 1.134 139 G CA -0.323 44.775 45.100 -0.004 0.000 1.049 139 G HN 0.432 8.720 8.290 -0.004 0.000 0.458 140 S N 3.962 119.658 115.700 -0.007 0.000 2.404 140 S HA -0.178 4.287 4.470 -0.008 0.000 0.223 140 S C 0.496 175.090 174.600 -0.009 0.000 1.040 140 S CA 0.138 58.332 58.200 -0.009 0.000 0.957 140 S CB 0.539 63.731 63.200 -0.012 0.000 0.826 140 S HN 0.067 8.372 8.310 -0.008 0.000 0.491 141 S N 0.760 116.455 115.700 -0.009 0.000 3.521 141 S HA -0.247 4.218 4.470 -0.008 0.000 0.362 141 S C -0.738 173.857 174.600 -0.009 0.000 1.044 141 S CA 0.430 58.626 58.200 -0.008 0.000 1.091 141 S CB -1.736 61.461 63.200 -0.006 0.000 0.908 141 S HN 0.114 8.419 8.310 -0.009 0.000 0.473 142 G N -0.288 108.506 108.800 -0.011 0.000 2.770 142 G HA2 0.081 4.035 3.960 -0.011 0.000 0.298 142 G HA3 0.081 4.034 3.960 -0.012 0.000 0.298 142 G C -1.481 173.409 174.900 -0.016 0.000 1.534 142 G CA 0.234 45.327 45.100 -0.012 0.000 1.046 142 G HN -0.298 7.966 8.290 -0.012 0.019 0.548 143 C N 4.025 123.316 119.300 -0.016 0.000 2.239 143 C HA 0.402 4.848 4.460 -0.023 0.000 0.323 143 C C -0.912 174.067 174.990 -0.019 0.000 1.205 143 C CA -0.784 58.222 59.018 -0.019 0.000 1.584 143 C CB -0.770 26.959 27.740 -0.018 0.000 2.201 143 C HN 0.116 8.338 8.230 -0.013 0.000 0.475 144 L N 3.825 125.034 121.223 -0.022 0.000 2.506 144 L HA 0.448 4.778 4.340 -0.017 0.000 0.257 144 L C -0.854 176.001 176.870 -0.024 0.000 0.964 144 L CA -0.661 54.167 54.840 -0.019 0.000 0.836 144 L CB 2.444 44.494 42.059 -0.015 0.000 1.384 144 L HN -0.263 7.951 8.230 -0.026 0.000 0.410 145 R N -0.951 119.537 120.500 -0.021 0.000 3.460 145 R HA -0.366 3.963 4.340 -0.019 0.000 0.254 145 R C -0.755 175.522 176.300 -0.038 0.000 1.028 145 R CA 0.637 56.724 56.100 -0.023 0.000 0.688 145 R CB -1.923 28.366 30.300 -0.017 0.000 1.062 145 R HN 0.449 8.709 8.270 -0.017 0.000 0.463 146 Q N -2.836 116.938 119.800 -0.043 0.000 2.326 146 Q HA -0.081 4.218 4.340 -0.069 0.000 0.314 146 Q C -1.383 174.569 176.000 -0.081 0.000 1.091 146 Q CA -1.009 54.757 55.803 -0.062 0.000 0.974 146 Q CB -0.336 28.370 28.738 -0.053 0.000 1.220 146 Q HN -0.277 7.945 8.270 -0.035 0.027 0.398 147 P HA 0.029 4.349 4.420 -0.166 0.000 0.269 147 P C -1.926 175.287 177.300 -0.144 0.000 1.205 147 P CA -0.583 62.414 63.100 -0.172 0.000 0.780 147 P CB -0.772 30.769 31.700 -0.265 0.000 0.858 148 P HA 0.121 4.499 4.420 -0.069 0.000 0.297 148 P C -1.627 175.544 177.300 -0.215 0.000 1.303 148 P CA -0.526 62.491 63.100 -0.138 0.000 0.753 148 P CB 1.082 32.745 31.700 -0.061 0.000 1.281 149 S N 0.889 116.512 115.700 -0.129 0.000 2.622 149 S HA 0.233 4.601 4.470 -0.170 0.000 0.283 149 S C -0.947 173.640 174.600 -0.023 0.000 1.197 149 S CA -0.191 57.943 58.200 -0.110 0.000 1.146 149 S CB 0.081 63.261 63.200 -0.033 0.000 1.007 149 S HN -0.006 8.293 8.310 -0.018 0.000 0.478 150 H N 2.445 121.502 119.070 -0.021 0.000 3.156 150 H HA 0.344 4.917 4.556 0.029 0.000 0.319 150 H C -1.798 173.567 175.328 0.061 0.000 1.067 150 H CA 0.085 56.142 56.048 0.016 0.000 1.417 150 H CB 1.425 31.194 29.762 0.012 0.000 2.050 150 H HN 0.066 8.105 8.280 -0.401 0.000 0.473 151 R N 2.281 122.922 120.500 0.234 0.000 2.935 151 R HA 0.217 4.714 4.340 0.262 0.000 0.354 151 R C -1.176 175.309 176.300 0.309 0.000 1.206 151 R CA -0.345 55.903 56.100 0.247 0.000 1.082 151 R CB 0.330 30.729 30.300 0.165 0.000 1.431 151 R HN 0.331 8.723 8.270 0.202 0.000 0.582 152 K N 0.075 120.707 120.400 0.387 0.000 2.395 152 K HA 0.412 5.045 4.320 0.326 -0.117 0.247 152 K C -1.965 174.888 176.600 0.421 0.000 0.973 152 K CA -1.474 55.024 56.287 0.353 0.000 0.828 152 K CB 3.712 36.366 32.500 0.257 0.000 1.272 152 K HN -0.340 8.132 8.250 0.493 0.074 0.439 153 L N 1.171 122.626 121.223 0.387 0.000 2.470 153 L HA 0.271 4.956 4.340 0.275 -0.180 0.268 153 L C -2.074 174.947 176.870 0.252 0.000 0.964 153 L CA -0.575 54.443 54.840 0.296 0.000 0.839 153 L CB 4.306 46.512 42.059 0.245 0.000 1.276 153 L HN 0.391 8.855 8.230 0.390 0.000 0.403 154 F N 6.507 126.480 119.950 0.038 0.000 2.404 154 F HA 0.346 4.656 4.527 -0.362 0.000 0.358 154 F C -2.302 173.405 175.800 -0.155 0.000 1.120 154 F CA -1.407 56.501 58.000 -0.154 0.000 1.144 154 F CB 1.811 40.744 39.000 -0.113 0.000 1.133 154 F HN 0.949 9.492 8.300 0.302 -0.062 0.495 155 V N 8.781 128.211 119.914 -0.806 0.000 2.459 155 V HA 0.960 5.091 4.120 -0.331 -0.210 0.295 155 V C -0.461 175.132 176.094 -0.834 0.000 1.029 155 V CA -2.902 59.066 62.300 -0.554 0.000 0.874 155 V CB 1.004 32.726 31.823 -0.167 0.000 0.985 155 V HN 0.031 7.685 8.190 -0.894 0.000 0.438 156 G N 4.185 112.695 108.800 -0.482 0.000 3.166 156 G HA2 0.474 4.373 3.960 -0.402 0.000 0.267 156 G HA3 0.474 4.296 3.960 -0.229 0.000 0.267 156 G C -0.837 173.993 174.900 -0.118 0.000 1.256 156 G CA -1.557 43.349 45.100 -0.325 0.000 0.859 156 G HN 0.338 8.460 8.290 -0.281 0.000 0.590 157 M N -2.086 117.485 119.600 -0.048 0.000 2.333 157 M HA -0.370 4.108 4.480 -0.004 0.000 0.199 157 M C -0.972 175.316 176.300 -0.020 0.000 0.376 157 M CA 0.595 55.887 55.300 -0.013 0.000 0.440 157 M CB -2.303 30.305 32.600 0.014 0.000 1.506 157 M HN 0.338 8.610 8.290 -0.032 0.000 0.889 158 L N -3.691 117.506 121.223 -0.043 0.000 2.431 158 L HA 0.125 4.458 4.340 -0.012 0.000 0.260 158 L C -0.390 176.467 176.870 -0.022 0.000 1.098 158 L CA -0.798 54.023 54.840 -0.032 0.000 0.800 158 L CB 0.969 42.994 42.059 -0.057 0.000 1.210 158 L HN -0.711 7.456 8.230 -0.067 0.022 0.465 159 N N -0.152 118.540 118.700 -0.013 0.000 2.466 159 N HA 0.075 4.810 4.740 -0.009 0.000 0.294 159 N C 0.183 175.685 175.510 -0.013 0.000 1.129 159 N CA -0.587 52.458 53.050 -0.009 0.000 0.931 159 N CB 1.811 40.297 38.487 -0.002 0.000 1.193 159 N HN 0.357 8.733 8.380 -0.007 0.000 0.500 160 K N 2.523 122.917 120.400 -0.010 0.000 3.165 160 K HA 0.039 4.350 4.320 -0.015 0.000 0.270 160 K C -0.871 175.724 176.600 -0.008 0.000 1.111 160 K CA 0.859 57.139 56.287 -0.011 0.000 1.216 160 K CB -1.891 30.604 32.500 -0.008 0.000 1.229 160 K HN 0.428 8.673 8.250 -0.007 0.000 0.435 161 Q N -1.329 118.467 119.800 -0.007 0.000 2.577 161 Q HA -0.000 4.337 4.340 -0.004 0.000 0.242 161 Q C -0.446 175.552 176.000 -0.004 0.000 0.818 161 Q CA 0.261 56.061 55.803 -0.004 0.000 0.962 161 Q CB 1.818 30.556 28.738 -0.000 0.000 1.272 161 Q HN -0.383 7.763 8.270 -0.007 0.120 0.593 162 Q N -0.262 119.537 119.800 -0.002 0.000 2.540 162 Q HA -0.208 4.231 4.340 0.005 -0.096 0.256 162 Q C -0.546 175.448 176.000 -0.010 0.000 1.084 162 Q CA 1.275 57.078 55.803 0.000 0.000 0.956 162 Q CB 0.755 29.498 28.738 0.009 0.000 1.303 162 Q HN -0.074 8.195 8.270 -0.001 0.000 0.509 163 S N -1.949 113.744 115.700 -0.011 0.000 2.667 163 S HA 0.260 4.715 4.470 -0.024 0.000 0.292 163 S C 0.031 174.612 174.600 -0.032 0.000 1.126 163 S CA -1.848 56.340 58.200 -0.020 0.000 0.881 163 S CB 1.996 65.188 63.200 -0.014 0.000 1.132 163 S HN -0.040 8.522 8.310 -0.003 -0.254 0.492 164 E N 2.374 122.549 120.200 -0.041 0.000 2.114 164 E HA -0.467 3.832 4.350 -0.085 0.000 0.199 164 E C 1.092 177.661 176.600 -0.052 0.000 1.008 164 E CA 4.188 60.553 56.400 -0.059 0.000 0.810 164 E CB 0.111 29.782 29.700 -0.049 0.000 0.739 164 E HN 0.539 8.878 8.360 -0.035 0.000 0.456 165 D N -2.781 117.601 120.400 -0.030 0.000 2.088 165 D HA -0.373 4.253 4.640 -0.023 0.000 0.191 165 D C 1.484 177.781 176.300 -0.004 0.000 0.992 165 D CA 3.363 57.352 54.000 -0.018 0.000 0.831 165 D CB -1.257 39.536 40.800 -0.011 0.000 0.973 165 D HN 0.160 8.509 8.370 -0.026 0.006 0.447 166 D N 0.536 120.939 120.400 0.005 0.000 2.154 166 D HA -0.306 4.352 4.640 0.031 0.000 0.190 166 D C 2.691 179.029 176.300 0.064 0.000 1.003 166 D CA 2.988 57.006 54.000 0.030 0.000 0.849 166 D CB -0.511 40.306 40.800 0.028 0.000 0.942 166 D HN -0.010 8.359 8.370 -0.002 0.000 0.446 167 V N -0.977 118.958 119.914 0.034 0.000 2.626 167 V HA -0.427 3.838 4.120 0.242 0.000 0.252 167 V C 1.666 177.770 176.094 0.017 0.000 1.067 167 V CA 3.537 65.862 62.300 0.042 0.000 1.081 167 V CB -0.076 31.640 31.823 -0.179 0.000 0.686 167 V HN -0.210 7.981 8.190 -0.005 -0.003 0.468 168 R N -0.032 120.452 120.500 -0.027 0.000 2.075 168 R HA -0.349 3.942 4.340 -0.081 0.000 0.230 168 R C 1.989 178.320 176.300 0.051 0.000 1.140 168 R CA 3.573 59.657 56.100 -0.026 0.000 0.928 168 R CB -0.391 29.887 30.300 -0.036 0.000 0.834 168 R HN -0.149 7.949 8.270 -0.032 0.154 0.429 169 R N -1.775 118.754 120.500 0.048 0.000 2.080 169 R HA -0.299 4.192 4.340 0.027 -0.134 0.236 169 R C 2.566 178.921 176.300 0.092 0.000 1.137 169 R CA 2.527 58.654 56.100 0.046 0.000 0.943 169 R CB -0.677 29.636 30.300 0.021 0.000 0.846 169 R HN -0.429 7.860 8.270 0.031 0.000 0.431 170 L N -1.249 120.061 121.223 0.144 0.000 1.965 170 L HA -0.418 3.981 4.340 0.098 0.000 0.226 170 L C 1.618 178.662 176.870 0.290 0.000 1.083 170 L CA 3.510 58.466 54.840 0.194 0.000 0.790 170 L CB -0.329 41.885 42.059 0.260 0.000 0.898 170 L HN -0.471 7.837 8.230 0.129 0.000 0.439 171 F N -3.920 116.118 119.950 0.146 0.000 2.000 171 F HA -0.434 4.310 4.527 0.362 0.000 0.296 171 F C 2.748 178.695 175.800 0.245 0.000 1.159 171 F CA 3.469 61.615 58.000 0.243 0.000 1.183 171 F CB -0.439 38.649 39.000 0.147 0.000 0.959 171 F HN -0.684 8.082 8.300 0.776 0.000 0.490 172 E N 0.279 120.644 120.200 0.275 0.000 2.208 172 E HA -0.462 4.204 4.350 0.068 -0.275 0.202 172 E C 1.777 178.440 176.600 0.105 0.000 1.014 172 E CA 2.492 58.961 56.400 0.113 0.000 0.819 172 E CB -0.586 29.126 29.700 0.021 0.000 0.735 172 E HN -0.343 8.174 8.360 0.261 0.000 0.469 173 A N -0.920 121.923 122.820 0.037 0.000 2.009 173 A HA -0.251 3.973 4.320 -0.159 0.000 0.222 173 A C 0.931 178.308 177.584 -0.345 0.000 1.175 173 A CA 2.404 54.315 52.037 -0.210 0.000 0.651 173 A CB -0.077 18.695 19.000 -0.381 0.000 0.815 173 A HN 0.309 8.286 8.150 0.099 0.233 0.459 174 F N -4.223 115.787 119.950 0.098 0.000 2.484 174 F HA 0.126 4.692 4.527 0.065 0.000 0.268 174 F C 0.686 176.581 175.800 0.159 0.000 0.965 174 F CA 1.554 59.614 58.000 0.100 0.000 1.119 174 F CB 1.181 40.223 39.000 0.070 0.000 1.153 174 F HN -0.065 8.275 8.300 0.318 0.150 0.689 175 G N -2.590 106.542 108.800 0.553 0.000 2.379 175 G HA2 0.180 4.348 3.960 0.346 0.000 0.327 175 G HA3 0.180 4.557 3.960 0.695 0.000 0.327 175 G C -1.845 173.281 174.900 0.377 0.000 1.145 175 G CA -1.434 43.990 45.100 0.540 0.000 0.905 175 G HN -0.435 8.289 8.290 0.723 0.000 0.466 176 N N 2.518 121.341 118.700 0.205 0.000 2.283 176 N HA -0.308 4.439 4.740 0.011 0.000 0.236 176 N C -0.901 174.505 175.510 -0.175 0.000 1.252 176 N CA 1.570 54.642 53.050 0.037 0.000 0.856 176 N CB 0.702 39.226 38.487 0.062 0.000 1.099 176 N HN 0.216 8.729 8.380 0.222 0.000 0.444 177 I N -1.109 119.333 120.570 -0.213 0.000 2.509 177 I HA 0.031 4.081 4.170 -0.506 -0.183 0.293 177 I C -0.221 175.821 176.117 -0.126 0.000 1.020 177 I CA -1.043 60.069 61.300 -0.313 0.000 1.088 177 I CB 2.463 40.275 38.000 -0.314 0.000 1.267 177 I HN 0.051 8.190 8.210 -0.118 0.000 0.430 178 E N 5.396 125.548 120.200 -0.079 0.000 2.075 178 E HA -0.032 4.309 4.350 -0.015 0.000 0.190 178 E C -0.425 176.161 176.600 -0.024 0.000 0.969 178 E CA 0.963 57.351 56.400 -0.020 0.000 0.815 178 E CB 1.066 30.780 29.700 0.024 0.000 0.776 178 E HN 0.047 8.222 8.360 -0.093 0.129 0.457 179 E N -4.473 115.711 120.200 -0.027 0.000 2.430 179 E HA 0.289 4.621 4.350 -0.030 0.000 0.279 179 E C -2.804 173.776 176.600 -0.033 0.000 1.003 179 E CA -1.070 55.316 56.400 -0.023 0.000 0.801 179 E CB 4.174 33.872 29.700 -0.002 0.000 1.313 179 E HN -0.175 8.169 8.360 -0.026 0.000 0.459 180 C N 0.640 119.918 119.300 -0.036 0.000 2.782 180 C HA 0.819 5.449 4.460 -0.042 -0.196 0.328 180 C C -1.098 173.879 174.990 -0.022 0.000 1.145 180 C CA -1.620 57.367 59.018 -0.052 0.000 1.358 180 C CB 2.874 30.549 27.740 -0.108 0.000 1.841 180 C HN 0.503 8.715 8.230 -0.029 0.000 0.477 181 T N 10.465 125.025 114.554 0.010 0.000 3.170 181 T HA 0.394 4.927 4.350 0.007 -0.178 0.315 181 T C -0.984 173.740 174.700 0.041 0.000 0.967 181 T CA -0.292 61.830 62.100 0.036 0.000 1.024 181 T CB 1.960 70.872 68.868 0.073 0.000 1.018 181 T HN 0.654 8.906 8.240 0.021 0.000 0.449 182 I N 6.682 127.247 120.570 -0.009 0.000 2.588 182 I HA -0.131 3.993 4.170 -0.077 0.000 0.283 182 I C -0.586 175.534 176.117 0.004 0.000 1.119 182 I CA -1.038 60.240 61.300 -0.035 0.000 1.419 182 I CB -0.640 37.331 38.000 -0.048 0.000 1.394 182 I HN 0.349 8.838 8.210 -0.017 -0.290 0.562 183 L N 7.113 128.325 121.223 -0.020 0.000 2.292 183 L HA 0.205 4.588 4.340 0.071 0.000 0.284 183 L C -0.973 175.898 176.870 0.002 0.000 1.065 183 L CA -0.379 54.472 54.840 0.020 0.000 0.806 183 L CB 0.756 42.813 42.059 -0.003 0.000 1.175 183 L HN 0.166 8.347 8.230 -0.081 0.000 0.431 184 R N 2.597 123.110 120.500 0.023 0.000 2.507 184 R HA 0.198 4.540 4.340 0.003 0.000 0.298 184 R C -0.401 175.912 176.300 0.022 0.000 1.087 184 R CA -1.136 54.972 56.100 0.013 0.000 0.917 184 R CB 2.247 32.552 30.300 0.009 0.000 1.173 184 R HN 0.379 8.674 8.270 0.041 0.000 0.472 185 G N 3.946 112.759 108.800 0.021 0.000 2.720 185 G HA2 -0.015 3.965 3.960 0.033 0.000 0.237 185 G HA3 -0.015 3.958 3.960 0.022 0.000 0.237 185 G C -0.136 174.776 174.900 0.020 0.000 1.239 185 G CA -0.887 44.228 45.100 0.025 0.000 0.847 185 G HN 0.258 8.557 8.290 0.015 0.000 0.593 186 P HA -0.277 4.153 4.420 0.016 0.000 0.217 186 P C -0.269 177.038 177.300 0.012 0.000 1.151 186 P CA 1.779 64.889 63.100 0.016 0.000 0.849 186 P CB 0.021 31.731 31.700 0.016 0.000 0.787 187 D N -3.739 116.667 120.400 0.011 0.000 2.133 187 D HA -0.221 4.423 4.640 0.008 0.000 0.195 187 D C 0.965 177.269 176.300 0.007 0.000 0.997 187 D CA 0.951 54.956 54.000 0.008 0.000 0.840 187 D CB -0.295 40.510 40.800 0.008 0.000 0.947 187 D HN -0.094 8.267 8.370 0.013 0.017 0.452 188 G N -1.515 107.290 108.800 0.007 0.000 2.612 188 G HA2 -0.286 3.677 3.960 0.006 0.000 0.200 188 G HA3 -0.286 3.676 3.960 0.004 0.000 0.200 188 G C -1.845 173.057 174.900 0.003 0.000 1.053 188 G CA -0.363 44.740 45.100 0.005 0.000 0.707 188 G HN 0.016 8.199 8.290 0.009 0.112 0.497 189 N N 0.769 119.470 118.700 0.002 0.000 2.475 189 N HA -0.088 4.651 4.740 -0.002 0.000 0.267 189 N C -0.360 175.148 175.510 -0.003 0.000 1.169 189 N CA -0.700 52.350 53.050 -0.001 0.000 0.947 189 N CB -0.688 37.798 38.487 -0.000 0.000 1.061 189 N HN -0.175 8.146 8.380 0.003 0.061 0.466 190 S N 2.475 118.170 115.700 -0.008 0.000 2.643 190 S HA -0.324 4.257 4.470 -0.014 -0.119 0.310 190 S C 0.524 175.115 174.600 -0.015 0.000 1.253 190 S CA 1.431 59.621 58.200 -0.015 0.000 1.047 190 S CB 0.372 63.557 63.200 -0.024 0.000 0.767 190 S HN 0.336 8.641 8.310 -0.008 0.000 0.498 191 K N 6.759 127.148 120.400 -0.018 0.000 2.469 191 K HA 0.100 4.417 4.320 -0.005 0.000 0.201 191 K C 0.131 176.712 176.600 -0.032 0.000 1.028 191 K CA -0.629 55.650 56.287 -0.013 0.000 1.170 191 K CB 0.008 32.509 32.500 0.003 0.000 0.874 191 K HN -0.144 8.094 8.250 -0.021 0.000 0.507 192 G N -0.400 108.370 108.800 -0.049 0.000 2.272 192 G HA2 -0.340 3.582 3.960 -0.064 0.000 0.280 192 G HA3 -0.340 3.672 3.960 -0.050 -0.082 0.280 192 G C -1.175 173.645 174.900 -0.134 0.000 1.067 192 G CA 0.646 45.705 45.100 -0.069 0.000 0.902 192 G HN -0.276 7.887 8.290 -0.043 0.101 0.500 193 C N -4.840 114.352 119.300 -0.180 0.000 3.239 193 C HA 1.050 5.447 4.460 -0.432 -0.196 0.317 193 C C -2.265 172.520 174.990 -0.342 0.000 1.310 193 C CA -2.280 56.529 59.018 -0.349 0.000 1.371 193 C CB 3.742 31.261 27.740 -0.369 0.000 1.714 193 C HN -0.749 7.400 8.230 -0.134 0.000 0.473 194 A N -1.693 120.822 122.820 -0.509 0.000 2.608 194 A HA 0.361 4.598 4.320 -0.259 -0.072 0.292 194 A C -2.775 174.508 177.584 -0.502 0.000 1.066 194 A CA -0.083 51.724 52.037 -0.383 0.000 0.676 194 A CB 3.226 22.063 19.000 -0.272 0.000 1.277 194 A HN 0.510 8.231 8.150 -0.715 0.000 0.413 195 F N -0.142 119.736 119.950 -0.120 0.000 2.388 195 F HA 0.596 5.262 4.527 -0.034 -0.159 0.358 195 F C -0.798 174.952 175.800 -0.083 0.000 1.122 195 F CA -1.003 56.964 58.000 -0.055 0.000 1.056 195 F CB 2.275 41.281 39.000 0.009 0.000 1.155 195 F HN 0.257 8.588 8.300 0.051 0.000 0.461 196 V N 4.422 124.403 119.914 0.111 0.000 2.604 196 V HA 0.539 4.789 4.120 -0.021 -0.143 0.305 196 V C -1.101 175.112 176.094 0.198 0.000 1.043 196 V CA -1.430 60.893 62.300 0.038 0.000 0.888 196 V CB 2.782 34.519 31.823 -0.143 0.000 0.995 196 V HN 0.376 8.655 8.190 0.148 0.000 0.429 197 K N 3.048 123.521 120.400 0.121 0.000 2.238 197 K HA 0.584 5.197 4.320 0.327 -0.097 0.239 197 K C -0.667 176.007 176.600 0.122 0.000 0.987 197 K CA -1.984 54.422 56.287 0.198 0.000 0.857 197 K CB 2.877 35.452 32.500 0.126 0.000 1.154 197 K HN 0.234 8.493 8.250 0.015 0.000 0.439 198 Y N -1.002 119.382 120.300 0.141 0.000 2.665 198 Y HA 0.316 5.110 4.550 0.122 -0.171 0.336 198 Y C 0.712 176.674 175.900 0.104 0.000 1.085 198 Y CA -0.795 57.383 58.100 0.129 0.000 1.096 198 Y CB 4.391 42.940 38.460 0.148 0.000 1.301 198 Y HN -0.296 8.219 8.280 0.393 0.000 0.493 199 S N 0.073 115.932 115.700 0.264 0.000 2.371 199 S HA -0.115 4.429 4.470 0.122 0.000 0.224 199 S C -0.104 174.593 174.600 0.161 0.000 1.029 199 S CA 2.297 60.596 58.200 0.166 0.000 0.978 199 S CB 0.473 63.754 63.200 0.136 0.000 0.833 199 S HN 0.369 8.875 8.310 0.326 0.000 0.466 200 S N -4.607 111.210 115.700 0.194 0.000 2.720 200 S HA 0.144 4.688 4.470 0.123 0.000 0.287 200 S C -0.526 174.176 174.600 0.171 0.000 1.168 200 S CA -1.404 56.888 58.200 0.152 0.000 0.832 200 S CB 0.645 63.919 63.200 0.123 0.000 1.166 200 S HN -0.768 7.693 8.310 0.251 0.000 0.493 201 H N 2.306 121.399 119.070 0.039 0.000 2.261 201 H HA -0.232 4.379 4.556 0.091 0.000 0.301 201 H C 1.801 177.172 175.328 0.072 0.000 1.067 201 H CA 4.337 60.409 56.048 0.041 0.000 1.297 201 H CB 0.467 30.193 29.762 -0.060 0.000 1.377 201 H HN 0.527 8.922 8.280 0.192 0.000 0.492 202 A N -1.073 121.968 122.820 0.370 0.000 1.893 202 A HA -0.466 4.065 4.320 0.352 0.000 0.222 202 A C 2.282 179.908 177.584 0.070 0.000 1.309 202 A CA 3.612 55.795 52.037 0.243 0.000 0.681 202 A CB -1.167 17.926 19.000 0.154 0.000 0.842 202 A HN 0.462 8.819 8.150 0.345 0.000 0.468 203 E N -1.313 118.927 120.200 0.067 0.000 2.086 203 E HA -0.353 4.034 4.350 0.062 0.000 0.200 203 E C 2.306 178.739 176.600 -0.279 0.000 1.012 203 E CA 3.393 59.812 56.400 0.031 0.000 0.812 203 E CB -0.965 28.867 29.700 0.221 0.000 0.743 203 E HN 0.522 8.951 8.360 0.116 0.000 0.453 204 A N -0.859 121.717 122.820 -0.406 0.000 1.859 204 A HA -0.451 2.923 4.320 -1.577 0.000 0.217 204 A C 1.993 179.261 177.584 -0.528 0.000 1.198 204 A CA 3.384 54.993 52.037 -0.712 0.000 0.629 204 A CB -0.851 18.025 19.000 -0.207 0.000 0.830 204 A HN -0.431 7.545 8.150 -0.158 0.079 0.446 205 Q N -0.152 119.446 119.800 -0.337 0.000 2.077 205 Q HA -0.448 3.699 4.340 -0.321 0.000 0.206 205 Q C 2.071 177.927 176.000 -0.239 0.000 0.989 205 Q CA 2.929 58.583 55.803 -0.249 0.000 0.853 205 Q CB -0.522 28.180 28.738 -0.060 0.000 0.907 205 Q HN -0.269 7.821 8.270 -0.300 0.000 0.418 206 A N -1.205 121.495 122.820 -0.200 0.000 1.884 206 A HA -0.411 3.810 4.320 -0.165 0.000 0.219 206 A C 2.014 179.369 177.584 -0.382 0.000 1.197 206 A CA 3.043 54.958 52.037 -0.202 0.000 0.637 206 A CB -1.029 17.923 19.000 -0.080 0.000 0.827 206 A HN -0.134 7.921 8.150 -0.159 0.000 0.450 207 A N -2.574 120.001 122.820 -0.408 0.000 1.902 207 A HA -0.355 3.487 4.320 -0.796 0.000 0.217 207 A C 2.148 179.441 177.584 -0.485 0.000 1.181 207 A CA 2.807 54.542 52.037 -0.502 0.000 0.623 207 A CB -0.431 18.422 19.000 -0.244 0.000 0.818 207 A HN -0.497 7.427 8.150 -0.377 0.000 0.443 208 I N -1.310 119.024 120.570 -0.393 0.000 2.058 208 I HA -0.681 3.334 4.170 -0.259 0.000 0.235 208 I C 1.932 177.922 176.117 -0.210 0.000 1.053 208 I CA 4.533 65.659 61.300 -0.289 0.000 1.313 208 I CB -0.055 37.751 38.000 -0.324 0.000 1.039 208 I HN -0.020 7.863 8.210 -0.420 0.074 0.396 209 N N -1.000 117.574 118.700 -0.210 0.000 2.149 209 N HA -0.319 4.336 4.740 -0.142 0.000 0.188 209 N C 1.793 177.152 175.510 -0.252 0.000 1.019 209 N CA 2.749 55.690 53.050 -0.183 0.000 0.857 209 N CB 0.152 38.553 38.487 -0.143 0.000 0.997 209 N HN -0.116 8.130 8.380 -0.223 0.000 0.426 210 A N -4.059 118.533 122.820 -0.381 0.000 2.067 210 A HA -0.230 3.881 4.320 -0.347 0.000 0.219 210 A C 0.297 177.622 177.584 -0.431 0.000 1.158 210 A CA 2.108 53.841 52.037 -0.507 0.000 0.661 210 A CB 0.510 18.877 19.000 -1.054 0.000 0.801 210 A HN -0.102 7.786 8.150 -0.415 0.012 0.452 211 L N -5.341 115.651 121.223 -0.384 0.000 2.783 211 L HA 0.099 4.300 4.340 -0.231 0.000 0.174 211 L C -0.037 176.733 176.870 -0.167 0.000 1.235 211 L CA 0.262 54.933 54.840 -0.282 0.000 0.862 211 L CB 0.859 42.678 42.059 -0.399 0.000 1.249 211 L HN -0.221 7.606 8.230 -0.386 0.172 0.518 212 H N -0.268 118.669 119.070 -0.221 0.000 3.125 212 H HA -0.416 4.128 4.556 -0.119 -0.060 0.310 212 H C 0.987 176.241 175.328 -0.123 0.000 0.980 212 H CA 2.076 58.034 56.048 -0.149 0.000 1.422 212 H CB -0.054 29.619 29.762 -0.148 0.000 1.432 212 H HN -0.171 7.993 8.280 -0.096 0.058 0.577 213 G N 7.165 115.628 108.800 -0.561 0.000 2.205 213 G HA2 -0.398 3.317 3.960 -0.409 0.000 0.261 213 G HA3 -0.398 3.177 3.960 -0.642 0.000 0.261 213 G C -0.960 173.790 174.900 -0.251 0.000 0.980 213 G CA 0.794 45.595 45.100 -0.498 0.000 0.632 213 G HN 0.165 8.280 8.290 -0.291 0.000 0.533 214 S N 1.323 116.906 115.700 -0.195 0.000 2.310 214 S HA -0.010 4.386 4.470 -0.125 0.000 0.205 214 S C 0.084 174.631 174.600 -0.087 0.000 1.020 214 S CA 1.525 59.647 58.200 -0.130 0.000 0.939 214 S CB 1.286 64.409 63.200 -0.129 0.000 0.919 214 S HN 0.242 8.230 8.310 -0.203 0.200 0.501 215 Q N -0.693 119.065 119.800 -0.070 0.000 2.199 215 Q HA 0.240 4.558 4.340 -0.037 0.000 0.205 215 Q C -1.620 174.360 176.000 -0.034 0.000 1.001 215 Q CA -0.452 55.327 55.803 -0.041 0.000 1.019 215 Q CB 1.886 30.611 28.738 -0.023 0.000 1.132 215 Q HN -0.538 7.684 8.270 -0.080 0.000 0.530 216 T N 2.038 116.581 114.554 -0.018 0.000 2.963 216 T HA 0.187 4.532 4.350 -0.009 0.000 0.328 216 T C -1.017 173.682 174.700 -0.002 0.000 1.048 216 T CA -0.840 61.254 62.100 -0.010 0.000 1.033 216 T CB 0.562 69.423 68.868 -0.012 0.000 1.010 216 T HN 0.160 8.391 8.240 -0.014 0.000 0.469 217 M N 4.897 124.499 119.600 0.004 0.000 2.209 217 M HA -0.158 4.329 4.480 0.011 0.000 0.361 217 M C -1.428 174.874 176.300 0.004 0.000 1.211 217 M CA -1.251 54.054 55.300 0.007 0.000 0.899 217 M CB -1.240 31.366 32.600 0.008 0.000 1.817 217 M HN 0.295 8.588 8.290 0.005 0.000 0.476 218 P HA -0.136 4.285 4.420 0.002 0.000 0.258 218 P C 0.115 177.416 177.300 0.002 0.000 1.172 218 P CA 1.164 64.265 63.100 0.003 0.000 0.762 218 P CB 0.022 31.724 31.700 0.004 0.000 0.764 219 G N 3.827 112.628 108.800 0.001 0.000 2.490 219 G HA2 -0.311 3.650 3.960 0.001 0.000 0.214 219 G HA3 -0.311 3.650 3.960 0.001 0.000 0.214 219 G C -0.966 173.935 174.900 0.002 0.000 1.151 219 G CA -0.328 44.773 45.100 0.001 0.000 0.684 219 G HN 0.448 8.738 8.290 0.001 0.000 0.518 220 A N 0.877 123.698 122.820 0.002 0.000 2.371 220 A HA 0.073 4.396 4.320 0.005 0.000 0.257 220 A C -0.959 176.627 177.584 0.003 0.000 1.089 220 A CA -0.087 51.952 52.037 0.004 0.000 0.794 220 A CB 0.993 19.997 19.000 0.006 0.000 1.029 220 A HN -0.419 7.656 8.150 0.002 0.076 0.488 221 S N 0.509 116.211 115.700 0.003 0.000 2.503 221 S HA -0.070 4.400 4.470 -0.001 0.000 0.217 221 S C 0.083 174.683 174.600 -0.000 0.000 0.999 221 S CA 0.722 58.923 58.200 0.001 0.000 0.914 221 S CB 0.228 63.429 63.200 0.001 0.000 0.782 221 S HN 0.448 8.761 8.310 0.005 0.000 0.520 222 S N 1.410 117.113 115.700 0.005 0.000 2.525 222 S HA 0.138 4.608 4.470 -0.001 0.000 0.290 222 S C -0.508 174.095 174.600 0.005 0.000 1.152 222 S CA -0.334 57.870 58.200 0.007 0.000 1.072 222 S CB 1.511 64.723 63.200 0.021 0.000 1.027 222 S HN -0.013 8.262 8.310 0.008 0.039 0.500 223 S N 3.608 119.301 115.700 -0.012 0.000 2.560 223 S HA -0.207 4.393 4.470 -0.026 -0.146 0.276 223 S C 0.339 174.950 174.600 0.018 0.000 1.350 223 S CA 0.544 58.727 58.200 -0.027 0.000 1.024 223 S CB 0.479 63.625 63.200 -0.090 0.000 0.864 223 S HN 0.200 8.498 8.310 -0.021 0.000 0.536 224 L N 4.120 125.352 121.223 0.016 0.000 2.581 224 L HA -0.244 4.123 4.340 0.044 0.000 0.299 224 L C -1.788 175.206 176.870 0.207 0.000 1.261 224 L CA 1.726 56.602 54.840 0.060 0.000 0.866 224 L CB 0.554 42.626 42.059 0.022 0.000 1.113 224 L HN 0.432 8.544 8.230 -0.015 0.109 0.514 225 V N 5.808 125.803 119.914 0.135 0.000 2.350 225 V HA 0.291 4.572 4.120 0.268 0.000 0.285 225 V C -1.515 174.519 176.094 -0.099 0.000 1.014 225 V CA -1.583 60.763 62.300 0.075 0.000 0.831 225 V CB 0.660 32.507 31.823 0.040 0.000 1.000 225 V HN 0.005 8.229 8.190 0.056 0.000 0.433 226 V N 7.447 127.180 119.914 -0.301 0.000 2.488 226 V HA 0.489 4.722 4.120 -0.120 -0.185 0.293 226 V C -1.131 174.754 176.094 -0.349 0.000 1.027 226 V CA -2.116 60.058 62.300 -0.210 0.000 0.862 226 V CB 1.281 33.045 31.823 -0.099 0.000 1.008 226 V HN -0.228 7.531 8.190 -0.719 0.000 0.428 227 K N 3.790 124.073 120.400 -0.196 0.000 2.444 227 K HA 0.365 4.441 4.320 -0.407 0.000 0.252 227 K C -2.074 174.452 176.600 -0.123 0.000 0.993 227 K CA -2.760 53.389 56.287 -0.231 0.000 0.847 227 K CB 3.283 35.709 32.500 -0.124 0.000 1.340 227 K HN 0.393 8.624 8.250 -0.031 0.000 0.446 228 F N -0.222 119.726 119.950 -0.003 0.000 2.557 228 F HA -0.151 4.518 4.527 0.027 -0.126 0.384 228 F C 0.677 176.420 175.800 -0.094 0.000 1.057 228 F CA 0.702 58.670 58.000 -0.052 0.000 1.169 228 F CB -0.893 38.036 39.000 -0.118 0.000 1.070 228 F HN 0.201 8.386 8.300 -0.192 0.000 0.554 229 A N 6.576 129.520 122.820 0.206 0.000 2.488 229 A HA -0.136 4.311 4.320 0.212 0.000 0.249 229 A C -0.959 176.647 177.584 0.037 0.000 1.083 229 A CA 0.332 52.503 52.037 0.224 0.000 0.768 229 A CB 0.753 20.046 19.000 0.489 0.000 1.017 229 A HN -0.205 8.018 8.150 0.284 0.097 0.496 230 D N 0.665 121.075 120.400 0.015 0.000 2.348 230 D HA -0.002 4.585 4.640 -0.087 0.000 0.249 230 D C 0.414 176.710 176.300 -0.008 0.000 1.110 230 D CA -0.539 53.440 54.000 -0.035 0.000 0.967 230 D CB 2.268 43.044 40.800 -0.041 0.000 1.139 230 D HN -0.076 8.313 8.370 0.033 0.000 0.466 231 T N -0.458 114.087 114.554 -0.014 0.000 3.058 231 T HA 0.072 4.405 4.350 -0.028 0.000 0.247 231 T C -0.170 174.521 174.700 -0.015 0.000 0.987 231 T CA 1.068 63.159 62.100 -0.015 0.000 1.062 231 T CB 1.047 69.913 68.868 -0.003 0.000 1.048 231 T HN 0.109 8.339 8.240 -0.017 0.000 0.468 232 D N 2.729 123.123 120.400 -0.009 0.000 2.499 232 D HA 0.164 4.798 4.640 -0.010 0.000 0.225 232 D C -0.633 175.660 176.300 -0.012 0.000 1.124 232 D CA -0.903 53.092 54.000 -0.009 0.000 0.938 232 D CB -0.572 40.226 40.800 -0.003 0.000 1.014 232 D HN -0.336 8.102 8.370 -0.006 -0.071 0.517 233 K N 3.077 123.468 120.400 -0.015 0.000 2.161 233 K HA -0.093 4.215 4.320 -0.020 0.000 0.205 233 K C 0.949 177.540 176.600 -0.014 0.000 1.035 233 K CA 0.822 57.098 56.287 -0.018 0.000 0.970 233 K CB 0.722 33.209 32.500 -0.023 0.000 0.866 233 K HN -0.138 8.104 8.250 -0.014 0.000 0.461 234 E N -0.282 119.911 120.200 -0.011 0.000 2.031 234 E HA -0.154 4.190 4.350 -0.009 0.000 0.193 234 E C 0.228 176.823 176.600 -0.007 0.000 0.994 234 E CA 1.202 57.596 56.400 -0.009 0.000 0.800 234 E CB 0.121 29.817 29.700 -0.007 0.000 0.752 234 E HN 0.306 8.659 8.360 -0.011 0.000 0.447 235 S N -0.106 115.590 115.700 -0.007 0.000 2.580 235 S HA -0.052 4.415 4.470 -0.005 0.000 0.261 235 S C -1.044 173.553 174.600 -0.005 0.000 1.366 235 S CA 1.529 59.726 58.200 -0.005 0.000 0.996 235 S CB 0.690 63.887 63.200 -0.005 0.000 0.902 235 S HN -0.159 8.146 8.310 -0.008 0.000 0.566 236 G N -1.634 107.163 108.800 -0.004 0.000 2.328 236 G HA2 0.156 4.114 3.960 -0.003 0.000 0.299 236 G HA3 0.156 4.114 3.960 -0.004 0.000 0.299 236 G C -2.549 172.350 174.900 -0.002 0.000 1.435 236 G CA -0.895 44.203 45.100 -0.003 0.000 0.865 236 G HN -0.198 8.090 8.290 -0.003 0.000 0.601 237 P HA 0.071 4.490 4.420 -0.001 0.000 0.249 237 P C -0.205 177.094 177.300 -0.002 0.000 1.241 237 P CA -0.136 62.964 63.100 -0.001 0.000 0.781 237 P CB 0.450 32.149 31.700 -0.001 0.000 1.088 238 S N 0.963 116.661 115.700 -0.002 0.000 2.715 238 S HA -0.235 4.234 4.470 -0.002 0.000 0.318 238 S C 0.439 175.038 174.600 -0.002 0.000 1.242 238 S CA 1.396 59.595 58.200 -0.002 0.000 1.044 238 S CB 0.788 63.987 63.200 -0.002 0.000 0.760 238 S HN -0.394 7.804 8.310 -0.002 0.110 0.501 239 S N 3.732 119.431 115.700 -0.001 0.000 2.962 239 S HA -0.127 4.343 4.470 -0.001 0.000 0.320 239 S C -0.124 174.475 174.600 -0.001 0.000 1.186 239 S CA 0.366 58.565 58.200 -0.001 0.000 1.180 239 S CB -0.616 62.584 63.200 -0.001 0.000 1.491 239 S HN 0.235 8.544 8.310 -0.001 0.000 0.556 240 G N 0.000 108.799 108.800 -0.001 0.000 5.446 240 G HA2 0.000 nan 3.960 nan 0.000 0.244 240 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 240 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 240 G HN 0.000 8.289 8.290 -0.001 0.000 0.925