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 3eq5_1_J DATA FIRST_RESID 143 DATA SEQUENCE ELTQTVLEGE SISCFQVGGE KRLCLPQVLN SVLREFTLQQ INTVCDELYI DATA SEQUENCE YCSRCTSDQL HILKVLGILP FNAPSCGLIT LTDAQRLCNA LLRPRT 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 143 E HA 0.000 nan 4.350 nan 0.000 0.291 143 E C 0.000 176.746 176.600 0.244 0.000 1.382 143 E CA 0.000 56.467 56.400 0.111 0.000 0.976 143 E CB 0.000 29.747 29.700 0.079 0.000 0.812 144 L N 1.456 122.792 121.223 0.189 0.000 2.643 144 L HA 0.822 5.161 4.340 -0.000 0.000 0.257 144 L C -1.477 175.421 176.870 0.047 0.000 0.922 144 L CA 0.158 55.096 54.840 0.164 0.000 0.909 144 L CB 2.223 44.375 42.059 0.155 0.000 1.424 144 L HN 0.801 nan 8.230 nan 0.000 0.422 145 T N 0.473 115.018 114.554 -0.015 0.000 2.838 145 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 145 T C -0.719 173.938 174.700 -0.072 0.000 1.113 145 T CA -0.846 61.237 62.100 -0.028 0.000 1.008 145 T CB 1.784 70.648 68.868 -0.007 0.000 1.259 145 T HN 0.683 nan 8.240 nan 0.000 0.520 146 Q N -0.089 119.681 119.800 -0.051 0.000 2.266 146 Q HA 0.671 5.011 4.340 -0.000 0.000 0.261 146 Q C -0.937 175.036 176.000 -0.045 0.000 0.985 146 Q CA -0.829 54.939 55.803 -0.059 0.000 0.873 146 Q CB 2.160 30.872 28.738 -0.043 0.000 1.306 146 Q HN 0.779 nan 8.270 nan 0.000 0.447 147 T N 0.364 114.889 114.554 -0.049 0.000 2.912 147 T HA 0.443 4.792 4.350 -0.000 0.000 0.299 147 T C -1.198 173.484 174.700 -0.031 0.000 1.052 147 T CA -0.536 61.544 62.100 -0.034 0.000 0.996 147 T CB 1.267 70.115 68.868 -0.032 0.000 1.070 147 T HN 0.291 nan 8.240 nan 0.000 0.465 148 V N 5.351 125.253 119.914 -0.021 0.000 2.461 148 V HA 0.575 4.695 4.120 -0.000 0.000 0.275 148 V C -0.205 175.880 176.094 -0.015 0.000 1.047 148 V CA -0.540 61.750 62.300 -0.017 0.000 0.955 148 V CB 0.946 32.762 31.823 -0.012 0.000 0.988 148 V HN 0.728 nan 8.190 nan 0.000 0.471 149 L N 4.682 125.896 121.223 -0.014 0.000 2.404 149 L HA 0.593 4.933 4.340 -0.000 0.000 0.272 149 L C 0.212 177.079 176.870 -0.005 0.000 0.980 149 L CA 0.125 54.959 54.840 -0.011 0.000 0.836 149 L CB 1.329 43.379 42.059 -0.015 0.000 1.238 149 L HN 0.693 nan 8.230 nan 0.000 0.408 150 E N 4.197 124.397 120.200 -0.001 0.000 2.360 150 E HA -0.255 4.095 4.350 -0.000 0.000 0.238 150 E C 1.001 177.602 176.600 0.003 0.000 1.186 150 E CA 1.121 57.524 56.400 0.004 0.000 0.719 150 E CB -1.486 28.220 29.700 0.011 0.000 1.236 150 E HN 1.259 nan 8.360 nan 0.000 0.386 151 G N -0.473 108.327 108.800 -0.001 0.000 2.184 151 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 151 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 151 G C -0.012 174.886 174.900 -0.004 0.000 0.975 151 G CA 0.747 45.846 45.100 -0.002 0.000 0.642 151 G HN 0.258 nan 8.290 nan 0.000 0.536 152 E N 0.242 120.438 120.200 -0.006 0.000 2.199 152 E HA 0.527 4.877 4.350 -0.000 0.000 0.269 152 E C -0.516 176.074 176.600 -0.016 0.000 0.899 152 E CA -0.503 55.891 56.400 -0.010 0.000 0.772 152 E CB 1.732 31.427 29.700 -0.009 0.000 1.155 152 E HN 0.108 nan 8.360 nan 0.000 0.408 153 S N 2.971 118.660 115.700 -0.019 0.000 2.448 153 S HA 0.379 4.849 4.470 -0.000 0.000 0.279 153 S C -0.068 174.509 174.600 -0.037 0.000 1.195 153 S CA -0.426 57.758 58.200 -0.027 0.000 1.051 153 S CB -0.215 62.971 63.200 -0.024 0.000 0.948 153 S HN 0.326 nan 8.310 nan 0.000 0.493 154 I N 4.033 124.574 120.570 -0.048 0.000 2.433 154 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 154 I C 0.330 176.387 176.117 -0.100 0.000 1.001 154 I CA -0.665 60.594 61.300 -0.067 0.000 1.119 154 I CB 2.112 40.076 38.000 -0.061 0.000 1.289 154 I HN 0.472 nan 8.210 nan 0.000 0.438 155 S N 4.827 120.448 115.700 -0.131 0.000 2.549 155 S HA 0.290 4.760 4.470 -0.000 0.000 0.283 155 S C -0.225 174.192 174.600 -0.305 0.000 1.320 155 S CA -0.534 57.542 58.200 -0.206 0.000 1.058 155 S CB 0.400 63.468 63.200 -0.221 0.000 0.882 155 S HN 0.782 nan 8.310 nan 0.000 0.498 156 C N 1.924 121.000 119.300 -0.374 0.000 3.239 156 C HA 0.788 5.248 4.460 -0.000 0.000 0.317 156 C C -1.248 173.477 174.990 -0.442 0.000 1.310 156 C CA -1.459 57.321 59.018 -0.397 0.000 1.371 156 C CB -0.069 27.571 27.740 -0.166 0.000 1.714 156 C HN 0.697 nan 8.230 nan 0.000 0.473 157 F N 1.066 121.011 119.950 -0.009 0.000 2.427 157 F HA 0.512 5.038 4.527 -0.000 0.000 0.346 157 F C 0.497 176.295 175.800 -0.002 0.000 1.120 157 F CA -0.326 57.671 58.000 -0.005 0.000 1.033 157 F CB 1.618 40.614 39.000 -0.007 0.000 1.126 157 F HN 0.701 nan 8.300 nan 0.000 0.462 158 Q N 3.435 123.346 119.800 0.185 0.000 2.452 158 Q HA 0.312 4.652 4.340 -0.000 0.000 0.230 158 Q C -1.321 174.735 176.000 0.094 0.000 1.180 158 Q CA -0.016 55.849 55.803 0.104 0.000 0.914 158 Q CB 0.400 29.180 28.738 0.071 0.000 1.408 158 Q HN 0.491 nan 8.270 nan 0.000 0.520 159 V N 3.545 123.511 119.914 0.087 0.000 2.304 159 V HA 0.521 4.641 4.120 -0.000 0.000 0.278 159 V C 0.695 176.815 176.094 0.043 0.000 1.018 159 V CA -0.344 61.992 62.300 0.060 0.000 0.814 159 V CB 0.976 32.838 31.823 0.065 0.000 1.021 159 V HN 0.865 nan 8.190 nan 0.000 0.440 160 G N 3.744 112.563 108.800 0.032 0.000 2.359 160 G HA2 0.120 4.079 3.960 -0.000 0.000 0.298 160 G HA3 0.120 4.079 3.960 -0.000 0.000 0.298 160 G C 1.159 176.075 174.900 0.026 0.000 1.030 160 G CA 0.754 45.869 45.100 0.025 0.000 1.149 160 G HN 2.081 nan 8.290 nan 0.000 0.512 161 G N -1.025 107.791 108.800 0.026 0.000 2.383 161 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.229 161 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.229 161 G C 0.284 175.200 174.900 0.026 0.000 1.089 161 G CA 0.813 45.928 45.100 0.024 0.000 0.640 161 G HN 1.103 nan 8.290 nan 0.000 0.510 162 E N 0.799 121.018 120.200 0.032 0.000 2.222 162 E HA 0.514 4.864 4.350 -0.000 0.000 0.272 162 E C -0.484 176.140 176.600 0.039 0.000 0.982 162 E CA -0.750 55.670 56.400 0.033 0.000 0.842 162 E CB 1.486 31.207 29.700 0.035 0.000 1.144 162 E HN 0.223 nan 8.360 nan 0.000 0.397 163 K N 2.336 122.754 120.400 0.030 0.000 2.262 163 K HA 0.218 4.537 4.320 -0.000 0.000 0.282 163 K C -0.404 176.212 176.600 0.027 0.000 1.066 163 K CA -0.566 55.737 56.287 0.028 0.000 0.901 163 K CB 0.738 33.242 32.500 0.006 0.000 1.089 163 K HN 0.095 nan 8.250 nan 0.000 0.476 164 R N 3.526 124.059 120.500 0.055 0.000 2.202 164 R HA 0.240 4.580 4.340 -0.000 0.000 0.334 164 R C -0.361 175.935 176.300 -0.006 0.000 1.036 164 R CA -0.839 55.295 56.100 0.057 0.000 0.878 164 R CB 0.064 30.445 30.300 0.135 0.000 1.067 164 R HN 0.283 nan 8.270 nan 0.000 0.457 165 L N 2.150 123.352 121.223 -0.036 0.000 2.325 165 L HA 0.245 4.585 4.340 -0.000 0.000 0.279 165 L C 0.496 177.318 176.870 -0.080 0.000 1.054 165 L CA -0.508 54.281 54.840 -0.085 0.000 0.804 165 L CB 1.104 43.125 42.059 -0.064 0.000 1.200 165 L HN 0.643 nan 8.230 nan 0.000 0.436 166 C N 4.207 123.432 119.300 -0.125 0.000 2.667 166 C HA 0.091 4.550 4.460 -0.000 0.000 0.392 166 C C 1.940 176.894 174.990 -0.060 0.000 1.332 166 C CA -0.550 58.416 59.018 -0.087 0.000 1.594 166 C CB -1.363 26.306 27.740 -0.117 0.000 2.345 166 C HN 0.833 nan 8.230 nan 0.000 0.594 167 L N 8.555 129.751 121.223 -0.046 0.000 2.012 167 L HA 0.076 4.416 4.340 -0.000 0.000 0.210 167 L C -0.549 176.300 176.870 -0.035 0.000 1.073 167 L CA 2.285 57.099 54.840 -0.043 0.000 0.748 167 L CB -1.364 40.665 42.059 -0.049 0.000 0.891 167 L HN 0.491 nan 8.230 nan 0.000 0.431 168 P HA -0.239 nan 4.420 nan 0.000 0.216 168 P C 1.538 178.824 177.300 -0.023 0.000 1.150 168 P CA 1.541 64.625 63.100 -0.026 0.000 0.843 168 P CB -0.060 31.623 31.700 -0.028 0.000 0.787 169 Q N -0.489 119.291 119.800 -0.033 0.000 2.084 169 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 169 Q C 1.943 177.929 176.000 -0.024 0.000 0.978 169 Q CA 1.388 57.172 55.803 -0.033 0.000 0.844 169 Q CB -0.401 28.307 28.738 -0.051 0.000 0.898 169 Q HN 0.035 nan 8.270 nan 0.000 0.426 170 V N 1.008 120.907 119.914 -0.025 0.000 2.343 170 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 170 V C 2.255 178.352 176.094 0.005 0.000 1.051 170 V CA 1.472 63.764 62.300 -0.014 0.000 1.036 170 V CB -0.502 31.309 31.823 -0.020 0.000 0.654 170 V HN 0.405 nan 8.190 nan 0.000 0.451 171 L N 0.237 121.462 121.223 0.004 0.000 2.093 171 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 171 L C 2.140 179.026 176.870 0.027 0.000 1.085 171 L CA 1.428 56.282 54.840 0.024 0.000 0.755 171 L CB -0.671 41.397 42.059 0.015 0.000 0.904 171 L HN 0.398 nan 8.230 nan 0.000 0.435 172 N N -1.086 117.619 118.700 0.009 0.000 2.424 172 N HA -0.070 4.670 4.740 -0.000 0.000 0.178 172 N C 1.797 177.309 175.510 0.004 0.000 1.060 172 N CA 0.844 53.897 53.050 0.005 0.000 0.901 172 N CB 0.390 38.875 38.487 -0.003 0.000 0.979 172 N HN 0.224 nan 8.380 nan 0.000 0.451 173 S N -0.493 115.209 115.700 0.005 0.000 2.612 173 S HA 0.110 4.579 4.470 -0.000 0.000 0.193 173 S C 1.749 176.357 174.600 0.013 0.000 0.898 173 S CA 0.326 58.528 58.200 0.003 0.000 0.872 173 S CB -0.597 62.600 63.200 -0.005 0.000 0.843 173 S HN -0.117 nan 8.310 nan 0.000 0.611 174 V N 2.000 121.926 119.914 0.019 0.000 2.379 174 V HA 0.168 4.288 4.120 -0.000 0.000 0.245 174 V C 1.468 177.604 176.094 0.069 0.000 1.044 174 V CA 1.342 63.662 62.300 0.033 0.000 1.036 174 V CB -0.651 31.187 31.823 0.026 0.000 0.664 174 V HN 0.494 nan 8.190 nan 0.000 0.453 175 L N 0.120 121.398 121.223 0.092 0.000 3.036 175 L HA 0.287 4.627 4.340 -0.000 0.000 0.237 175 L C 1.806 178.778 176.870 0.170 0.000 1.319 175 L CA -0.043 54.915 54.840 0.198 0.000 1.112 175 L CB -0.236 41.938 42.059 0.193 0.000 1.480 175 L HN 0.172 nan 8.230 nan 0.000 0.506 176 R N 0.299 120.836 120.500 0.062 0.000 2.159 176 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 176 R C 1.930 178.189 176.300 -0.069 0.000 1.131 176 R CA 1.280 57.382 56.100 0.003 0.000 0.982 176 R CB 0.007 30.295 30.300 -0.021 0.000 0.868 176 R HN 0.450 nan 8.270 nan 0.000 0.453 177 E N 0.085 120.166 120.200 -0.198 0.000 2.268 177 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 177 E C -0.539 175.716 176.600 -0.574 0.000 0.995 177 E CA 0.547 56.654 56.400 -0.488 0.000 0.836 177 E CB 0.227 29.440 29.700 -0.811 0.000 0.763 177 E HN 0.063 nan 8.360 nan 0.000 0.491 178 F N 0.518 120.463 119.950 -0.007 0.000 2.458 178 F HA 0.219 4.746 4.527 -0.000 0.000 0.330 178 F C 0.807 176.602 175.800 -0.008 0.000 1.082 178 F CA -0.988 57.008 58.000 -0.007 0.000 0.995 178 F CB 1.438 40.434 39.000 -0.007 0.000 1.170 178 F HN -0.228 nan 8.300 nan 0.000 0.478 179 T N -0.351 114.304 114.554 0.169 0.000 2.788 179 T HA 0.186 4.536 4.350 -0.000 0.000 0.287 179 T C 0.955 175.705 174.700 0.082 0.000 1.007 179 T CA -0.672 61.482 62.100 0.090 0.000 1.005 179 T CB 0.869 69.773 68.868 0.060 0.000 1.012 179 T HN 0.592 nan 8.240 nan 0.000 0.530 180 L N 0.421 121.671 121.223 0.045 0.000 2.046 180 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 180 L C 2.795 179.676 176.870 0.019 0.000 1.077 180 L CA 1.769 56.624 54.840 0.026 0.000 0.747 180 L CB -1.186 40.880 42.059 0.011 0.000 0.896 180 L HN 0.896 nan 8.230 nan 0.000 0.432 181 Q N -0.778 119.036 119.800 0.023 0.000 2.124 181 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 181 Q C 2.178 178.190 176.000 0.020 0.000 0.977 181 Q CA 1.975 57.789 55.803 0.017 0.000 0.850 181 Q CB -0.050 28.700 28.738 0.019 0.000 0.901 181 Q HN 0.692 nan 8.270 nan 0.000 0.429 182 Q N -0.240 119.585 119.800 0.042 0.000 2.050 182 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 182 Q C 2.114 178.107 176.000 -0.011 0.000 0.980 182 Q CA 1.291 57.119 55.803 0.041 0.000 0.840 182 Q CB -0.025 28.786 28.738 0.122 0.000 0.898 182 Q HN 0.299 nan 8.270 nan 0.000 0.424 183 I N 1.299 121.866 120.570 -0.005 0.000 2.226 183 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 183 I C 1.772 177.863 176.117 -0.043 0.000 1.100 183 I CA 1.203 62.476 61.300 -0.044 0.000 1.374 183 I CB -0.530 37.458 38.000 -0.020 0.000 1.057 183 I HN 0.177 nan 8.210 nan 0.000 0.413 184 N N -0.104 118.581 118.700 -0.025 0.000 2.149 184 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 184 N C 1.844 177.340 175.510 -0.023 0.000 1.019 184 N CA 1.878 54.912 53.050 -0.027 0.000 0.857 184 N CB -0.660 37.816 38.487 -0.019 0.000 0.997 184 N HN 0.358 nan 8.380 nan 0.000 0.426 185 T N 0.737 115.280 114.554 -0.018 0.000 2.777 185 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 185 T C 2.146 176.833 174.700 -0.022 0.000 1.040 185 T CA 0.773 62.865 62.100 -0.013 0.000 1.141 185 T CB -0.208 68.656 68.868 -0.006 0.000 0.868 185 T HN -0.009 nan 8.240 nan 0.000 0.444 186 V N 0.761 120.648 119.914 -0.045 0.000 2.453 186 V HA -0.149 3.970 4.120 -0.000 0.000 0.247 186 V C 2.794 178.865 176.094 -0.038 0.000 1.048 186 V CA 1.042 63.307 62.300 -0.058 0.000 1.049 186 V CB -0.790 30.964 31.823 -0.115 0.000 0.672 186 V HN 0.584 nan 8.190 nan 0.000 0.457 187 C N 0.292 119.568 119.300 -0.041 0.000 2.413 187 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 187 C C 2.665 177.651 174.990 -0.007 0.000 1.265 187 C CA 1.423 60.423 59.018 -0.030 0.000 1.752 187 C CB -0.890 26.822 27.740 -0.046 0.000 1.998 187 C HN 0.684 nan 8.230 nan 0.000 0.489 188 D N 0.626 121.025 120.400 -0.001 0.000 2.097 188 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 188 D C 2.057 178.391 176.300 0.056 0.000 0.989 188 D CA 1.432 55.447 54.000 0.024 0.000 0.827 188 D CB -0.280 40.532 40.800 0.019 0.000 0.966 188 D HN 0.559 nan 8.370 nan 0.000 0.456 189 E N -0.419 119.802 120.200 0.035 0.000 2.085 189 E HA -0.117 4.232 4.350 -0.000 0.000 0.194 189 E C 2.066 178.704 176.600 0.062 0.000 0.994 189 E CA 0.631 57.055 56.400 0.039 0.000 0.801 189 E CB -0.087 29.619 29.700 0.010 0.000 0.743 189 E HN 0.352 nan 8.360 nan 0.000 0.453 190 L N -0.151 121.105 121.223 0.055 0.000 2.599 190 L HA 0.019 4.359 4.340 -0.000 0.000 0.230 190 L C 0.106 177.073 176.870 0.163 0.000 1.141 190 L CA -0.170 54.714 54.840 0.072 0.000 0.877 190 L CB -0.110 41.966 42.059 0.028 0.000 1.009 190 L HN 0.232 nan 8.230 nan 0.000 0.447 191 Y N 0.776 121.081 120.300 0.009 0.000 3.168 191 Y HA -0.265 4.284 4.550 -0.001 0.000 0.207 191 Y C -0.036 175.887 175.900 0.040 0.000 1.280 191 Y CA -0.209 57.905 58.100 0.024 0.000 1.235 191 Y CB -1.573 36.896 38.460 0.016 0.000 1.370 191 Y HN 0.106 nan 8.280 nan 0.000 0.537 192 I N 2.256 122.809 120.570 -0.027 0.000 2.321 192 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 192 I C -0.074 176.008 176.117 -0.058 0.000 0.998 192 I CA -0.767 60.510 61.300 -0.038 0.000 1.227 192 I CB 0.850 38.838 38.000 -0.020 0.000 1.368 192 I HN 0.289 nan 8.210 nan 0.000 0.466 193 Y N 6.892 127.083 120.300 -0.181 0.000 2.367 193 Y HA 0.359 4.909 4.550 0.000 0.000 0.342 193 Y C -0.289 175.560 175.900 -0.086 0.000 0.979 193 Y CA -0.549 57.459 58.100 -0.152 0.000 1.161 193 Y CB 0.779 39.133 38.460 -0.177 0.000 1.155 193 Y HN 0.529 nan 8.280 nan 0.000 0.503 194 C N 6.361 125.329 119.300 -0.553 0.000 2.265 194 C HA 0.430 4.890 4.460 -0.000 0.000 0.332 194 C C 0.478 175.003 174.990 -0.775 0.000 1.248 194 C CA -0.689 58.045 59.018 -0.473 0.000 1.727 194 C CB -1.167 26.411 27.740 -0.271 0.000 2.348 194 C HN 0.948 nan 8.230 nan 0.000 0.519 195 S N 3.784 119.168 115.700 -0.527 0.000 2.634 195 S HA 0.506 4.976 4.470 -0.000 0.000 0.261 195 S C -0.310 174.179 174.600 -0.184 0.000 1.271 195 S CA -0.462 57.535 58.200 -0.339 0.000 0.985 195 S CB 0.762 63.950 63.200 -0.020 0.000 0.968 195 S HN 0.787 nan 8.310 nan 0.000 0.568 196 R N -0.476 119.969 120.500 -0.092 0.000 2.532 196 R HA 0.481 4.820 4.340 -0.000 0.000 0.295 196 R C -0.254 176.029 176.300 -0.028 0.000 0.968 196 R CA -0.797 55.267 56.100 -0.060 0.000 0.916 196 R CB 0.799 31.070 30.300 -0.047 0.000 1.124 196 R HN 1.001 nan 8.270 nan 0.000 0.463 197 C N 2.216 121.503 119.300 -0.021 0.000 2.611 197 C HA 0.225 4.685 4.460 -0.000 0.000 0.416 197 C C 1.095 176.059 174.990 -0.043 0.000 1.366 197 C CA -0.656 58.351 59.018 -0.019 0.000 1.761 197 C CB -0.736 27.002 27.740 -0.004 0.000 2.619 197 C HN 0.853 nan 8.230 nan 0.000 0.606 198 T N 0.890 115.405 114.554 -0.064 0.000 2.813 198 T HA 0.170 4.520 4.350 -0.000 0.000 0.297 198 T C 1.230 175.901 174.700 -0.047 0.000 1.036 198 T CA 0.375 62.442 62.100 -0.054 0.000 1.044 198 T CB 0.932 69.758 68.868 -0.069 0.000 0.993 198 T HN 1.085 nan 8.240 nan 0.000 0.535 199 S N 0.921 116.610 115.700 -0.017 0.000 2.381 199 S HA -0.230 4.239 4.470 -0.000 0.000 0.230 199 S C 1.527 176.175 174.600 0.080 0.000 1.052 199 S CA 2.151 60.365 58.200 0.023 0.000 1.068 199 S CB -0.944 62.286 63.200 0.051 0.000 0.918 199 S HN 0.807 nan 8.310 nan 0.000 0.448 200 D N 0.713 121.137 120.400 0.040 0.000 2.084 200 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 200 D C 2.293 178.586 176.300 -0.012 0.000 0.990 200 D CA 1.254 55.278 54.000 0.040 0.000 0.826 200 D CB -0.748 40.028 40.800 -0.039 0.000 0.971 200 D HN 0.598 nan 8.370 nan 0.000 0.453 201 Q N -0.012 119.706 119.800 -0.136 0.000 2.152 201 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 201 Q C 2.274 178.236 176.000 -0.063 0.000 0.985 201 Q CA 0.642 56.295 55.803 -0.250 0.000 0.863 201 Q CB -0.175 28.314 28.738 -0.415 0.000 0.904 201 Q HN 0.159 nan 8.270 nan 0.000 0.422 202 L N 0.253 121.427 121.223 -0.082 0.000 2.042 202 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 202 L C 2.162 178.909 176.870 -0.205 0.000 1.076 202 L CA 1.865 56.616 54.840 -0.147 0.000 0.749 202 L CB -0.458 41.454 42.059 -0.244 0.000 0.893 202 L HN 0.301 nan 8.230 nan 0.000 0.432 203 H N -1.233 117.779 119.070 -0.097 0.000 2.423 203 H HA -0.068 4.487 4.556 -0.000 0.000 0.297 203 H C 2.291 177.577 175.328 -0.070 0.000 1.075 203 H CA 1.796 57.777 56.048 -0.111 0.000 1.342 203 H CB 0.036 29.769 29.762 -0.048 0.000 1.395 203 H HN 0.327 nan 8.280 nan 0.000 0.530 204 I N 0.742 121.367 120.570 0.091 0.000 2.179 204 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 204 I C 2.593 178.771 176.117 0.101 0.000 1.088 204 I CA 0.891 62.254 61.300 0.106 0.000 1.357 204 I CB -0.407 37.671 38.000 0.130 0.000 1.051 204 I HN 0.111 nan 8.210 nan 0.000 0.409 205 L N -0.242 121.038 121.223 0.095 0.000 2.093 205 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 205 L C 2.444 179.283 176.870 -0.051 0.000 1.085 205 L CA 1.339 56.203 54.840 0.040 0.000 0.755 205 L CB -0.591 41.490 42.059 0.036 0.000 0.904 205 L HN 0.185 nan 8.230 nan 0.000 0.435 206 K N -0.512 119.783 120.400 -0.175 0.000 2.097 206 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 206 K C 2.062 178.602 176.600 -0.100 0.000 1.050 206 K CA 1.109 57.162 56.287 -0.390 0.000 0.938 206 K CB -0.268 31.589 32.500 -1.071 0.000 0.718 206 K HN 0.101 nan 8.250 nan 0.000 0.442 207 V N 1.109 121.048 119.914 0.041 0.000 2.427 207 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 207 V C 1.566 177.743 176.094 0.139 0.000 1.051 207 V CA 1.457 63.876 62.300 0.199 0.000 1.048 207 V CB -0.078 31.847 31.823 0.171 0.000 0.666 207 V HN 0.179 nan 8.190 nan 0.000 0.456 208 L N 1.107 122.380 121.223 0.084 0.000 2.552 208 L HA 0.354 4.694 4.340 -0.000 0.000 0.227 208 L C 1.859 178.762 176.870 0.056 0.000 1.146 208 L CA 1.405 56.282 54.840 0.062 0.000 0.858 208 L CB -0.750 41.334 42.059 0.042 0.000 0.969 208 L HN 0.529 nan 8.230 nan 0.000 0.451 209 G N -1.131 107.711 108.800 0.069 0.000 2.143 209 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.249 209 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.249 209 G C 1.060 175.976 174.900 0.028 0.000 0.981 209 G CA 0.413 45.554 45.100 0.068 0.000 0.665 209 G HN 0.204 nan 8.290 nan 0.000 0.528 210 I N -0.329 120.243 120.570 0.003 0.000 2.353 210 I HA 0.176 4.345 4.170 -0.000 0.000 0.248 210 I C 1.641 177.743 176.117 -0.026 0.000 1.119 210 I CA 1.195 62.485 61.300 -0.017 0.000 1.417 210 I CB -0.658 37.322 38.000 -0.034 0.000 1.078 210 I HN 0.230 nan 8.210 nan 0.000 0.421 211 L N 1.736 122.933 121.223 -0.043 0.000 2.342 211 L HA 0.393 4.733 4.340 -0.000 0.000 0.271 211 L C -2.272 174.571 176.870 -0.044 0.000 1.008 211 L CA -1.768 53.038 54.840 -0.057 0.000 0.818 211 L CB 1.976 43.975 42.059 -0.099 0.000 1.296 211 L HN -0.121 nan 8.230 nan 0.000 0.427 212 P HA 0.101 nan 4.420 nan 0.000 0.274 212 P C 0.333 177.654 177.300 0.034 0.000 1.231 212 P CA -0.240 62.893 63.100 0.056 0.000 0.790 212 P CB 0.686 32.417 31.700 0.052 0.000 0.951 213 F N 0.978 120.928 119.950 0.000 0.000 2.333 213 F HA -0.139 4.387 4.527 -0.000 0.000 0.300 213 F C 1.938 177.733 175.800 -0.009 0.000 1.083 213 F CA 1.376 59.375 58.000 -0.001 0.000 1.395 213 F CB -0.746 38.263 39.000 0.015 0.000 1.056 213 F HN 0.274 nan 8.300 nan 0.000 0.529 214 N N 0.553 119.337 118.700 0.139 0.000 2.364 214 N HA -0.058 4.681 4.740 -0.000 0.000 0.183 214 N C 0.714 176.233 175.510 0.015 0.000 1.022 214 N CA 0.760 53.851 53.050 0.069 0.000 0.883 214 N CB -0.547 37.972 38.487 0.054 0.000 0.965 214 N HN 0.083 nan 8.380 nan 0.000 0.438 215 A N 2.081 124.890 122.820 -0.019 0.000 2.537 215 A HA 0.110 4.429 4.320 -0.000 0.000 0.260 215 A C -0.885 176.656 177.584 -0.070 0.000 1.082 215 A CA -0.833 51.173 52.037 -0.052 0.000 0.765 215 A CB 0.291 19.244 19.000 -0.079 0.000 1.019 215 A HN 0.120 nan 8.150 nan 0.000 0.507 216 P HA -0.032 nan 4.420 nan 0.000 0.217 216 P C 0.534 177.792 177.300 -0.070 0.000 1.154 216 P CA 1.537 64.606 63.100 -0.051 0.000 0.841 216 P CB 0.158 31.841 31.700 -0.029 0.000 0.788 217 S N -1.941 113.720 115.700 -0.065 0.000 2.819 217 S HA 0.606 5.076 4.470 -0.000 0.000 0.299 217 S C -1.405 173.158 174.600 -0.061 0.000 1.192 217 S CA -0.678 57.482 58.200 -0.066 0.000 0.847 217 S CB 1.566 64.736 63.200 -0.050 0.000 1.224 217 S HN 0.227 nan 8.310 nan 0.000 0.537 218 C N 1.081 120.350 119.300 -0.052 0.000 2.947 218 C HA 0.732 5.191 4.460 -0.000 0.000 0.401 218 C C 0.524 175.492 174.990 -0.036 0.000 1.019 218 C CA 0.331 59.324 59.018 -0.040 0.000 1.230 218 C CB 0.183 27.905 27.740 -0.029 0.000 1.644 218 C HN 1.392 nan 8.230 nan 0.000 0.523 219 G N 4.517 113.289 108.800 -0.047 0.000 2.527 219 G HA2 0.554 4.514 3.960 -0.000 0.000 0.248 219 G HA3 0.554 4.514 3.960 -0.000 0.000 0.248 219 G C -0.988 173.884 174.900 -0.046 0.000 1.231 219 G CA -0.203 44.858 45.100 -0.066 0.000 0.838 219 G HN 0.878 nan 8.290 nan 0.000 0.570 220 L N 1.074 122.262 121.223 -0.058 0.000 2.386 220 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 220 L C -0.501 176.336 176.870 -0.055 0.000 0.993 220 L CA -0.753 54.072 54.840 -0.026 0.000 0.819 220 L CB 2.360 44.439 42.059 0.033 0.000 1.294 220 L HN 0.436 nan 8.230 nan 0.000 0.414 221 I N 1.636 122.184 120.570 -0.037 0.000 2.533 221 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 221 I C 0.235 176.343 176.117 -0.015 0.000 1.056 221 I CA -0.264 61.013 61.300 -0.038 0.000 1.057 221 I CB 2.352 40.325 38.000 -0.046 0.000 1.240 221 I HN 0.739 nan 8.210 nan 0.000 0.423 222 T N 4.030 118.584 114.554 -0.000 0.000 2.932 222 T HA 0.026 4.375 4.350 -0.000 0.000 0.312 222 T C 1.106 175.806 174.700 0.001 0.000 1.071 222 T CA -0.427 61.680 62.100 0.011 0.000 1.128 222 T CB 1.089 69.972 68.868 0.024 0.000 0.984 222 T HN 0.600 nan 8.240 nan 0.000 0.549 223 L N 2.515 123.738 121.223 0.001 0.000 2.013 223 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 223 L C 2.840 179.710 176.870 -0.001 0.000 1.073 223 L CA 2.657 57.494 54.840 -0.004 0.000 0.753 223 L CB -1.514 40.543 42.059 -0.003 0.000 0.890 223 L HN 1.055 nan 8.230 nan 0.000 0.432 224 T N -1.514 113.044 114.554 0.007 0.000 2.746 224 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 224 T C 1.625 176.330 174.700 0.009 0.000 1.039 224 T CA 1.736 63.842 62.100 0.010 0.000 1.142 224 T CB -0.304 68.574 68.868 0.016 0.000 0.866 224 T HN 0.462 nan 8.240 nan 0.000 0.444 225 D N 0.564 120.970 120.400 0.010 0.000 2.149 225 D HA 0.080 4.720 4.640 -0.000 0.000 0.201 225 D C 2.331 178.627 176.300 -0.008 0.000 0.972 225 D CA 1.152 55.156 54.000 0.006 0.000 0.835 225 D CB -0.448 40.356 40.800 0.006 0.000 0.966 225 D HN 0.518 nan 8.370 nan 0.000 0.476 226 A N 0.795 123.608 122.820 -0.012 0.000 1.902 226 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 226 A C 2.125 179.700 177.584 -0.016 0.000 1.181 226 A CA 1.345 53.371 52.037 -0.019 0.000 0.623 226 A CB -0.593 18.395 19.000 -0.020 0.000 0.818 226 A HN 0.195 nan 8.150 nan 0.000 0.443 227 Q N -1.040 118.754 119.800 -0.010 0.000 2.096 227 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 227 Q C 2.391 178.385 176.000 -0.009 0.000 0.982 227 Q CA 1.733 57.532 55.803 -0.007 0.000 0.850 227 Q CB -0.189 28.548 28.738 -0.003 0.000 0.901 227 Q HN 0.682 nan 8.270 nan 0.000 0.422 228 R N 0.354 120.850 120.500 -0.007 0.000 2.075 228 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 228 R C 2.238 178.523 176.300 -0.024 0.000 1.126 228 R CA 0.931 57.026 56.100 -0.009 0.000 0.963 228 R CB -0.219 30.082 30.300 0.002 0.000 0.858 228 R HN 0.215 nan 8.270 nan 0.000 0.435 229 L N 0.712 121.916 121.223 -0.032 0.000 2.012 229 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 229 L C 2.110 178.936 176.870 -0.074 0.000 1.073 229 L CA 1.772 56.577 54.840 -0.059 0.000 0.748 229 L CB -0.801 41.222 42.059 -0.059 0.000 0.891 229 L HN 0.279 nan 8.230 nan 0.000 0.431 230 C N -0.127 119.146 119.300 -0.046 0.000 2.446 230 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 230 C C 2.543 177.518 174.990 -0.025 0.000 1.275 230 C CA 0.788 59.788 59.018 -0.031 0.000 1.727 230 C CB -1.432 26.304 27.740 -0.006 0.000 2.010 230 C HN 0.624 nan 8.230 nan 0.000 0.486 231 N N 1.424 120.112 118.700 -0.021 0.000 2.104 231 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 231 N C 1.797 177.293 175.510 -0.024 0.000 1.024 231 N CA 1.804 54.846 53.050 -0.014 0.000 0.853 231 N CB -0.525 37.957 38.487 -0.009 0.000 1.008 231 N HN 0.561 nan 8.380 nan 0.000 0.424 232 A N 0.148 122.942 122.820 -0.043 0.000 2.014 232 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 232 A C 2.267 179.799 177.584 -0.087 0.000 1.163 232 A CA 0.730 52.734 52.037 -0.056 0.000 0.652 232 A CB -0.288 18.675 19.000 -0.061 0.000 0.808 232 A HN 0.204 nan 8.150 nan 0.000 0.449 233 L N -1.343 119.800 121.223 -0.133 0.000 2.253 233 L HA 0.127 4.467 4.340 -0.000 0.000 0.205 233 L C 2.178 179.037 176.870 -0.018 0.000 1.078 233 L CA 0.433 55.139 54.840 -0.223 0.000 0.805 233 L CB -0.119 41.612 42.059 -0.548 0.000 0.963 233 L HN 0.300 nan 8.230 nan 0.000 0.459 234 L N -1.032 120.204 121.223 0.022 0.000 2.298 234 L HA 0.087 4.427 4.340 -0.000 0.000 0.209 234 L C 0.844 177.744 176.870 0.050 0.000 1.084 234 L CA 0.445 55.333 54.840 0.080 0.000 0.816 234 L CB 0.160 42.262 42.059 0.073 0.000 0.967 234 L HN 0.089 nan 8.230 nan 0.000 0.460 235 R N 0.694 121.208 120.500 0.023 0.000 2.738 235 R HA 0.252 4.592 4.340 -0.000 0.000 0.280 235 R C -2.439 173.867 176.300 0.009 0.000 1.456 235 R CA -1.363 54.747 56.100 0.018 0.000 1.612 235 R CB 0.700 31.008 30.300 0.013 0.000 1.286 235 R HN -0.004 nan 8.270 nan 0.000 0.660 236 P HA 0.032 nan 4.420 nan 0.000 0.269 236 P C -0.444 176.860 177.300 0.006 0.000 1.209 236 P CA -0.076 63.026 63.100 0.005 0.000 0.776 236 P CB 0.864 32.569 31.700 0.009 0.000 0.876 237 R N 0.981 121.483 120.500 0.003 0.000 2.594 237 R HA 0.411 4.751 4.340 -0.000 0.000 0.272 237 R C 0.629 176.932 176.300 0.005 0.000 1.074 237 R CA 0.207 56.309 56.100 0.003 0.000 1.105 237 R CB 0.079 30.380 30.300 0.001 0.000 1.008 237 R HN 0.656 nan 8.270 nan 0.000 0.472 238 T N 0.000 114.557 114.554 0.005 0.000 3.816 238 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 238 T CA 0.000 62.103 62.100 0.005 0.000 1.349 238 T CB 0.000 68.871 68.868 0.005 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658