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 2hzc_1_A DATA FIRST_RESID 143 DATA SEQUENCE GPLGSARRLY VGNIPFGITE EAMMDFFNAQ MRLGGLTQAP GNPVLAVQIN DATA SEQUENCE QDKNFAFLEF RSVDETTQAM AFDGIIFQGQ SLKIRRP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 143 G C 0.000 174.895 174.900 -0.008 0.000 0.946 143 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 144 P HA 0.627 nan 4.420 nan 0.000 0.295 144 P C -0.124 177.174 177.300 -0.003 0.000 1.319 144 P CA -0.592 62.507 63.100 -0.002 0.000 0.940 144 P CB 1.752 33.454 31.700 0.003 0.000 1.192 145 L N 0.867 122.087 121.223 -0.004 0.000 4.629 145 L HA -0.221 4.120 4.340 0.001 0.000 0.580 145 L C 1.726 178.595 176.870 -0.002 0.000 0.999 145 L CA 1.569 56.406 54.840 -0.005 0.000 0.500 145 L CB -0.842 41.213 42.059 -0.007 0.000 0.307 145 L HN 0.966 nan 8.230 nan 0.000 1.158 146 G N 2.284 111.081 108.800 -0.005 0.000 2.448 146 G HA2 -0.177 3.783 3.960 0.001 0.000 0.218 146 G HA3 -0.177 3.783 3.960 0.001 0.000 0.218 146 G C 1.386 176.286 174.900 0.000 0.000 1.135 146 G CA 0.721 45.820 45.100 -0.002 0.000 0.784 146 G HN 0.830 nan 8.290 nan 0.000 0.543 147 S N 0.683 116.377 115.700 -0.010 0.000 2.481 147 S HA 0.263 4.734 4.470 0.001 0.000 0.231 147 S C 2.287 176.895 174.600 0.014 0.000 0.996 147 S CA 1.008 59.201 58.200 -0.011 0.000 0.942 147 S CB -0.072 63.114 63.200 -0.023 0.000 0.768 147 S HN 0.471 nan 8.310 nan 0.000 0.520 148 A N 1.429 124.255 122.820 0.010 0.000 2.235 148 A HA 0.237 4.557 4.320 0.001 0.000 0.208 148 A C 1.894 179.490 177.584 0.020 0.000 1.172 148 A CA 0.057 52.099 52.037 0.007 0.000 0.786 148 A CB -0.243 18.755 19.000 -0.004 0.000 0.804 148 A HN 0.522 nan 8.150 nan 0.000 0.479 149 R N -0.483 120.050 120.500 0.055 0.000 2.546 149 R HA 0.252 4.592 4.340 0.001 0.000 0.320 149 R C -0.424 176.015 176.300 0.231 0.000 1.021 149 R CA -0.067 56.106 56.100 0.121 0.000 1.088 149 R CB 0.568 30.932 30.300 0.107 0.000 1.278 149 R HN 0.279 nan 8.270 nan 0.000 0.557 150 R N 0.652 121.266 120.500 0.190 0.000 2.744 150 R HA 0.535 4.875 4.340 0.001 0.000 0.279 150 R C -1.024 175.448 176.300 0.288 0.000 0.977 150 R CA -0.761 55.493 56.100 0.256 0.000 0.906 150 R CB 2.212 32.596 30.300 0.140 0.000 1.197 150 R HN -0.086 nan 8.270 nan 0.000 0.463 151 L N 1.855 123.312 121.223 0.390 0.000 2.370 151 L HA 0.461 4.802 4.340 0.001 0.000 0.266 151 L C -0.869 176.242 176.870 0.401 0.000 1.002 151 L CA -1.183 53.865 54.840 0.347 0.000 0.818 151 L CB 1.823 44.058 42.059 0.294 0.000 1.325 151 L HN 0.570 nan 8.230 nan 0.000 0.418 152 Y N 2.245 122.677 120.300 0.221 0.000 2.309 152 Y HA 0.506 5.056 4.550 0.001 0.000 0.327 152 Y C -0.735 175.156 175.900 -0.014 0.000 1.172 152 Y CA -0.319 57.773 58.100 -0.014 0.000 1.280 152 Y CB 1.214 39.640 38.460 -0.056 0.000 1.234 152 Y HN 0.200 nan 8.280 nan 0.000 0.512 153 V N 6.658 126.216 119.914 -0.593 0.000 2.447 153 V HA 0.540 4.660 4.120 0.001 0.000 0.292 153 V C 0.268 176.018 176.094 -0.574 0.000 1.021 153 V CA -0.428 61.646 62.300 -0.376 0.000 0.850 153 V CB 1.033 32.776 31.823 -0.134 0.000 1.005 153 V HN 1.048 nan 8.190 nan 0.000 0.426 154 G N 1.978 110.534 108.800 -0.407 0.000 2.491 154 G HA2 0.488 4.448 3.960 0.001 0.000 0.327 154 G HA3 0.488 4.448 3.960 0.001 0.000 0.327 154 G C 0.291 175.206 174.900 0.025 0.000 1.189 154 G CA -0.355 44.642 45.100 -0.172 0.000 0.956 154 G HN 0.942 nan 8.290 nan 0.000 0.491 155 N N -1.144 117.598 118.700 0.070 0.000 2.754 155 N HA -0.182 4.559 4.740 0.001 0.000 0.248 155 N C 0.374 175.925 175.510 0.068 0.000 1.093 155 N CA 0.275 53.372 53.050 0.077 0.000 0.699 155 N CB -0.978 37.557 38.487 0.079 0.000 1.016 155 N HN 0.733 nan 8.380 nan 0.000 0.552 156 I N -2.002 118.605 120.570 0.061 0.000 2.638 156 I HA 0.480 4.651 4.170 0.001 0.000 0.286 156 I C -2.128 174.002 176.117 0.022 0.000 1.088 156 I CA -1.663 59.678 61.300 0.069 0.000 1.397 156 I CB 0.587 38.626 38.000 0.064 0.000 1.414 156 I HN -0.125 nan 8.210 nan 0.000 0.566 157 P HA 0.010 nan 4.420 nan 0.000 0.264 157 P C -0.655 176.624 177.300 -0.035 0.000 1.193 157 P CA 0.115 63.163 63.100 -0.086 0.000 0.763 157 P CB 0.145 31.683 31.700 -0.271 0.000 0.810 158 F N 3.120 123.023 119.950 -0.077 0.000 2.607 158 F HA 0.293 4.820 4.527 0.000 0.000 0.374 158 F C 1.577 177.336 175.800 -0.069 0.000 1.104 158 F CA 1.875 59.839 58.000 -0.060 0.000 1.296 158 F CB -0.084 38.887 39.000 -0.048 0.000 1.085 158 F HN 0.681 nan 8.300 nan 0.000 0.584 159 G N 5.059 113.272 108.800 -0.979 0.000 2.176 159 G HA2 -0.333 3.627 3.960 0.001 0.000 0.253 159 G HA3 -0.333 3.627 3.960 0.001 0.000 0.253 159 G C 0.222 174.921 174.900 -0.336 0.000 0.979 159 G CA -0.038 44.632 45.100 -0.717 0.000 0.641 159 G HN 0.814 nan 8.290 nan 0.000 0.530 160 I N 2.734 123.149 120.570 -0.258 0.000 2.872 160 I HA 0.414 4.584 4.170 0.001 0.000 0.291 160 I C 1.397 177.449 176.117 -0.108 0.000 1.216 160 I CA 1.192 62.408 61.300 -0.141 0.000 1.424 160 I CB 0.740 38.701 38.000 -0.065 0.000 1.351 160 I HN 0.454 nan 8.210 nan 0.000 0.592 161 T N 1.953 116.480 114.554 -0.044 0.000 2.943 161 T HA 0.383 4.734 4.350 0.001 0.000 0.284 161 T C 0.904 175.610 174.700 0.011 0.000 1.015 161 T CA -0.619 61.461 62.100 -0.032 0.000 1.042 161 T CB 1.281 70.134 68.868 -0.025 0.000 1.055 161 T HN 0.681 nan 8.240 nan 0.000 0.500 162 E N 0.422 120.616 120.200 -0.011 0.000 2.065 162 E HA -0.255 4.095 4.350 0.001 0.000 0.201 162 E C 1.964 178.578 176.600 0.023 0.000 1.016 162 E CA 1.991 58.389 56.400 -0.004 0.000 0.818 162 E CB -0.100 29.586 29.700 -0.023 0.000 0.749 162 E HN 0.938 nan 8.360 nan 0.000 0.453 163 E N 0.263 120.477 120.200 0.023 0.000 2.085 163 E HA -0.234 4.116 4.350 0.001 0.000 0.194 163 E C 1.856 178.503 176.600 0.078 0.000 0.994 163 E CA 1.481 57.903 56.400 0.037 0.000 0.801 163 E CB -0.176 29.540 29.700 0.027 0.000 0.743 163 E HN 0.272 nan 8.360 nan 0.000 0.453 164 A N 0.559 123.443 122.820 0.108 0.000 1.902 164 A HA -0.149 4.172 4.320 0.001 0.000 0.217 164 A C 2.330 180.069 177.584 0.259 0.000 1.181 164 A CA 1.649 53.797 52.037 0.186 0.000 0.623 164 A CB -0.512 18.600 19.000 0.188 0.000 0.818 164 A HN 0.386 nan 8.150 nan 0.000 0.443 165 M N -1.606 118.127 119.600 0.221 0.000 2.132 165 M HA -0.116 4.365 4.480 0.001 0.000 0.263 165 M C 2.458 178.868 176.300 0.182 0.000 1.065 165 M CA 1.992 57.393 55.300 0.168 0.000 1.122 165 M CB -0.298 32.391 32.600 0.150 0.000 1.365 165 M HN 0.652 nan 8.290 nan 0.000 0.411 166 M N 0.324 119.988 119.600 0.107 0.000 2.086 166 M HA -0.255 4.225 4.480 0.001 0.000 0.261 166 M C 1.190 177.558 176.300 0.114 0.000 1.067 166 M CA 1.955 57.297 55.300 0.070 0.000 1.116 166 M CB -0.242 32.364 32.600 0.009 0.000 1.348 166 M HN 0.097 nan 8.290 nan 0.000 0.407 167 D N -0.142 120.325 120.400 0.113 0.000 2.117 167 D HA -0.176 4.464 4.640 0.001 0.000 0.197 167 D C 1.675 178.044 176.300 0.116 0.000 0.987 167 D CA 1.354 55.416 54.000 0.103 0.000 0.829 167 D CB -0.494 40.370 40.800 0.106 0.000 0.961 167 D HN 0.462 nan 8.370 nan 0.000 0.460 168 F N 0.205 120.135 119.950 -0.034 0.000 2.113 168 F HA -0.131 4.397 4.527 0.001 0.000 0.297 168 F C 2.045 177.747 175.800 -0.163 0.000 1.103 168 F CA 1.124 59.025 58.000 -0.165 0.000 1.248 168 F CB -0.413 38.280 39.000 -0.512 0.000 0.999 168 F HN -0.174 nan 8.300 nan 0.000 0.475 169 F N 1.174 121.082 119.950 -0.069 0.000 2.134 169 F HA -0.170 4.357 4.527 0.001 0.000 0.299 169 F C 2.205 177.984 175.800 -0.036 0.000 1.097 169 F CA 2.096 60.068 58.000 -0.048 0.000 1.264 169 F CB -1.048 37.984 39.000 0.053 0.000 1.001 169 F HN 0.029 nan 8.300 nan 0.000 0.479 170 N N -0.157 118.624 118.700 0.134 0.000 2.043 170 N HA -0.205 4.535 4.740 0.001 0.000 0.193 170 N C 2.009 177.525 175.510 0.011 0.000 1.037 170 N CA 1.055 54.147 53.050 0.071 0.000 0.851 170 N CB -0.359 38.157 38.487 0.049 0.000 1.027 170 N HN 0.247 nan 8.380 nan 0.000 0.422 171 A N 1.146 123.939 122.820 -0.046 0.000 1.883 171 A HA -0.186 4.134 4.320 0.001 0.000 0.217 171 A C 2.148 179.662 177.584 -0.118 0.000 1.186 171 A CA 1.280 53.271 52.037 -0.076 0.000 0.624 171 A CB -0.377 18.571 19.000 -0.085 0.000 0.822 171 A HN 0.208 nan 8.150 nan 0.000 0.444 172 Q N -0.769 118.874 119.800 -0.261 0.000 2.119 172 Q HA -0.047 4.294 4.340 0.001 0.000 0.201 172 Q C 2.182 178.255 176.000 0.122 0.000 0.972 172 Q CA 1.438 57.086 55.803 -0.259 0.000 0.847 172 Q CB -0.455 27.804 28.738 -0.799 0.000 0.903 172 Q HN 0.775 nan 8.270 nan 0.000 0.433 173 M N -0.153 119.558 119.600 0.185 0.000 2.175 173 M HA -0.140 4.340 4.480 0.001 0.000 0.264 173 M C 2.170 178.498 176.300 0.047 0.000 1.063 173 M CA 1.377 56.738 55.300 0.101 0.000 1.119 173 M CB -0.177 32.440 32.600 0.028 0.000 1.377 173 M HN 0.094 nan 8.290 nan 0.000 0.415 174 R N 0.281 120.801 120.500 0.034 0.000 2.075 174 R HA -0.026 4.315 4.340 0.001 0.000 0.232 174 R C 2.124 178.433 176.300 0.015 0.000 1.126 174 R CA 1.099 57.209 56.100 0.016 0.000 0.963 174 R CB -0.403 29.903 30.300 0.010 0.000 0.858 174 R HN 0.356 nan 8.270 nan 0.000 0.435 175 L N -0.458 120.771 121.223 0.009 0.000 2.131 175 L HA -0.096 4.245 4.340 0.001 0.000 0.210 175 L C 2.225 179.110 176.870 0.025 0.000 1.092 175 L CA 1.297 56.139 54.840 0.004 0.000 0.759 175 L CB -0.454 41.590 42.059 -0.024 0.000 0.903 175 L HN 0.369 nan 8.230 nan 0.000 0.435 176 G N -1.428 107.411 108.800 0.065 0.000 2.985 176 G HA2 0.202 4.163 3.960 0.001 0.000 0.209 176 G HA3 0.202 4.163 3.960 0.001 0.000 0.209 176 G C 1.203 176.128 174.900 0.042 0.000 1.165 176 G CA 0.405 45.556 45.100 0.086 0.000 0.776 176 G HN 0.501 nan 8.290 nan 0.000 0.541 177 G N -0.216 108.595 108.800 0.019 0.000 2.198 177 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 177 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 177 G C 0.892 175.779 174.900 -0.022 0.000 1.025 177 G CA 0.460 45.560 45.100 -0.000 0.000 0.769 177 G HN 0.346 nan 8.290 nan 0.000 0.507 178 L N 1.019 122.215 121.223 -0.045 0.000 2.478 178 L HA 0.233 4.573 4.340 0.001 0.000 0.223 178 L C 2.056 178.882 176.870 -0.073 0.000 1.140 178 L CA 1.864 56.646 54.840 -0.097 0.000 0.842 178 L CB -0.198 41.733 42.059 -0.214 0.000 0.953 178 L HN 0.606 nan 8.230 nan 0.000 0.452 179 T N -4.366 110.165 114.554 -0.038 0.000 2.902 179 T HA 0.324 4.674 4.350 0.001 0.000 0.283 179 T C 0.622 175.311 174.700 -0.017 0.000 1.009 179 T CA -0.718 61.369 62.100 -0.022 0.000 1.051 179 T CB 1.842 70.709 68.868 -0.001 0.000 0.999 179 T HN -0.048 nan 8.240 nan 0.000 0.474 180 Q N 0.237 120.028 119.800 -0.015 0.000 2.280 180 Q HA 0.376 4.717 4.340 0.001 0.000 0.228 180 Q C 0.563 176.559 176.000 -0.006 0.000 0.857 180 Q CA 0.032 55.828 55.803 -0.012 0.000 0.939 180 Q CB 1.057 29.786 28.738 -0.015 0.000 1.114 180 Q HN 0.904 nan 8.270 nan 0.000 0.514 181 A N 2.102 124.920 122.820 -0.002 0.000 2.325 181 A HA 0.673 4.994 4.320 0.001 0.000 0.333 181 A C -2.364 175.223 177.584 0.005 0.000 1.155 181 A CA -1.413 50.626 52.037 0.002 0.000 0.814 181 A CB 0.355 19.358 19.000 0.004 0.000 1.206 181 A HN -0.107 nan 8.150 nan 0.000 0.482 182 P HA 0.428 nan 4.420 nan 0.000 0.267 182 P C 0.671 177.977 177.300 0.010 0.000 1.200 182 P CA 1.703 64.807 63.100 0.007 0.000 0.772 182 P CB 0.454 32.158 31.700 0.005 0.000 0.855 183 G N 1.726 110.533 108.800 0.011 0.000 2.582 183 G HA2 -0.145 3.815 3.960 0.001 0.000 0.222 183 G HA3 -0.145 3.815 3.960 0.001 0.000 0.222 183 G C -1.097 173.816 174.900 0.020 0.000 1.311 183 G CA -0.864 44.244 45.100 0.014 0.000 0.915 183 G HN 0.556 nan 8.290 nan 0.000 0.528 184 N N 1.946 120.659 118.700 0.022 0.000 2.426 184 N HA 0.480 5.220 4.740 0.001 0.000 0.275 184 N C -1.021 174.513 175.510 0.041 0.000 1.019 184 N CA -1.227 51.840 53.050 0.028 0.000 0.941 184 N CB 2.172 40.670 38.487 0.019 0.000 1.123 184 N HN 0.299 nan 8.380 nan 0.000 0.486 185 P HA -0.061 nan 4.420 nan 0.000 0.216 185 P C 0.231 177.594 177.300 0.105 0.000 1.153 185 P CA 0.709 63.889 63.100 0.133 0.000 0.844 185 P CB 0.414 32.239 31.700 0.208 0.000 0.787 186 V N 2.028 121.919 119.914 -0.038 0.000 2.470 186 V HA 0.024 4.145 4.120 0.001 0.000 0.276 186 V C 2.024 178.025 176.094 -0.155 0.000 1.040 186 V CA 0.263 62.398 62.300 -0.274 0.000 1.008 186 V CB 0.476 32.103 31.823 -0.328 0.000 0.990 186 V HN -0.040 nan 8.190 nan 0.000 0.477 187 L N 3.627 124.750 121.223 -0.166 0.000 2.221 187 L HA 0.454 4.795 4.340 0.001 0.000 0.202 187 L C 0.971 177.784 176.870 -0.095 0.000 1.074 187 L CA 1.093 55.878 54.840 -0.091 0.000 0.795 187 L CB 0.119 42.142 42.059 -0.061 0.000 0.960 187 L HN 0.797 nan 8.230 nan 0.000 0.458 188 A N -0.890 121.845 122.820 -0.140 0.000 2.612 188 A HA 0.662 4.983 4.320 0.001 0.000 0.293 188 A C -1.572 175.927 177.584 -0.142 0.000 1.075 188 A CA -0.382 51.591 52.037 -0.106 0.000 0.680 188 A CB 1.762 20.723 19.000 -0.066 0.000 1.279 188 A HN -0.216 nan 8.150 nan 0.000 0.411 189 V N 1.758 121.615 119.914 -0.094 0.000 2.525 189 V HA 0.458 4.579 4.120 0.001 0.000 0.299 189 V C -0.782 175.288 176.094 -0.041 0.000 1.034 189 V CA -0.459 61.789 62.300 -0.087 0.000 0.863 189 V CB 1.715 33.485 31.823 -0.088 0.000 0.999 189 V HN 0.841 nan 8.190 nan 0.000 0.423 190 Q N 4.753 124.550 119.800 -0.004 0.000 2.368 190 Q HA 0.555 4.895 4.340 0.001 0.000 0.263 190 Q C -0.928 175.053 176.000 -0.032 0.000 1.009 190 Q CA -0.349 55.462 55.803 0.012 0.000 0.818 190 Q CB 2.680 31.464 28.738 0.077 0.000 1.239 190 Q HN 0.656 nan 8.270 nan 0.000 0.464 191 I N 2.823 123.339 120.570 -0.090 0.000 2.312 191 I HA 0.095 4.266 4.170 0.001 0.000 0.291 191 I C 0.885 176.862 176.117 -0.233 0.000 1.031 191 I CA -0.374 60.820 61.300 -0.176 0.000 1.293 191 I CB 0.625 38.536 38.000 -0.149 0.000 1.403 191 I HN 0.506 nan 8.210 nan 0.000 0.484 192 N N 5.415 123.848 118.700 -0.445 0.000 2.344 192 N HA -0.062 4.679 4.740 0.001 0.000 0.236 192 N C 0.937 176.262 175.510 -0.309 0.000 1.279 192 N CA 0.232 52.977 53.050 -0.509 0.000 0.882 192 N CB 0.792 38.488 38.487 -1.317 0.000 1.110 192 N HN 0.617 nan 8.380 nan 0.000 0.436 193 Q N 0.672 120.362 119.800 -0.182 0.000 2.224 193 Q HA -0.194 4.147 4.340 0.001 0.000 0.213 193 Q C -0.291 175.666 176.000 -0.071 0.000 0.998 193 Q CA 1.494 57.243 55.803 -0.090 0.000 0.895 193 Q CB -0.068 28.649 28.738 -0.036 0.000 0.926 193 Q HN 0.622 nan 8.270 nan 0.000 0.417 194 D N -1.569 118.776 120.400 -0.092 0.000 3.607 194 D HA -0.036 4.604 4.640 0.001 0.000 0.141 194 D C -0.922 175.382 176.300 0.006 0.000 1.013 194 D CA -0.013 53.955 54.000 -0.053 0.000 1.860 194 D CB -0.033 40.799 40.800 0.054 0.000 0.711 194 D HN -0.060 nan 8.370 nan 0.000 0.879 195 K N 1.381 121.758 120.400 -0.038 0.000 2.627 195 K HA 0.132 4.453 4.320 0.001 0.000 0.212 195 K C 0.433 177.161 176.600 0.212 0.000 1.041 195 K CA 0.189 56.578 56.287 0.170 0.000 1.205 195 K CB -0.848 31.911 32.500 0.432 0.000 0.936 195 K HN 0.293 nan 8.250 nan 0.000 0.489 196 N N 0.404 119.147 118.700 0.071 0.000 2.735 196 N HA -0.246 4.495 4.740 0.001 0.000 0.248 196 N C -0.666 174.909 175.510 0.109 0.000 1.083 196 N CA 1.421 54.523 53.050 0.086 0.000 0.703 196 N CB -1.941 36.622 38.487 0.127 0.000 1.005 196 N HN 0.473 nan 8.380 nan 0.000 0.550 197 F N -2.265 117.613 119.950 -0.119 0.000 2.643 197 F HA 0.911 5.439 4.527 0.001 0.000 0.314 197 F C -0.828 174.782 175.800 -0.316 0.000 1.096 197 F CA -0.909 56.903 58.000 -0.314 0.000 0.953 197 F CB 1.281 40.008 39.000 -0.455 0.000 1.345 197 F HN 0.056 nan 8.300 nan 0.000 0.468 198 A N 1.145 123.827 122.820 -0.229 0.000 2.556 198 A HA 0.814 5.134 4.320 0.001 0.000 0.294 198 A C -2.261 175.107 177.584 -0.360 0.000 1.091 198 A CA -0.686 51.194 52.037 -0.261 0.000 0.704 198 A CB 1.150 20.049 19.000 -0.168 0.000 1.300 198 A HN 0.664 nan 8.150 nan 0.000 0.406 199 F N 0.583 120.564 119.950 0.051 0.000 2.427 199 F HA 0.598 5.125 4.527 0.000 0.000 0.346 199 F C -0.224 175.535 175.800 -0.068 0.000 1.120 199 F CA -0.607 57.421 58.000 0.047 0.000 1.033 199 F CB 1.696 40.759 39.000 0.105 0.000 1.126 199 F HN 0.266 nan 8.300 nan 0.000 0.462 200 L N 2.749 123.999 121.223 0.045 0.000 2.325 200 L HA 0.381 4.722 4.340 0.001 0.000 0.279 200 L C -0.041 176.742 176.870 -0.145 0.000 1.054 200 L CA -0.612 54.098 54.840 -0.216 0.000 0.804 200 L CB 1.277 43.032 42.059 -0.506 0.000 1.200 200 L HN 0.583 nan 8.230 nan 0.000 0.436 201 E N 2.446 122.488 120.200 -0.263 0.000 2.158 201 E HA 0.457 4.808 4.350 0.001 0.000 0.271 201 E C -1.462 174.951 176.600 -0.312 0.000 0.911 201 E CA -0.491 55.827 56.400 -0.137 0.000 0.767 201 E CB 0.912 30.577 29.700 -0.059 0.000 1.120 201 E HN 0.335 nan 8.360 nan 0.000 0.405 202 F N 2.069 122.007 119.950 -0.020 0.000 2.483 202 F HA 0.350 4.878 4.527 0.001 0.000 0.329 202 F C 1.732 177.523 175.800 -0.015 0.000 1.064 202 F CA -0.768 57.219 58.000 -0.022 0.000 0.986 202 F CB 1.235 40.219 39.000 -0.027 0.000 1.218 202 F HN 0.518 nan 8.300 nan 0.000 0.484 203 R N -0.192 120.406 120.500 0.165 0.000 2.236 203 R HA 0.123 4.463 4.340 0.001 0.000 0.208 203 R C -0.150 176.199 176.300 0.081 0.000 1.036 203 R CA 0.740 56.893 56.100 0.088 0.000 1.001 203 R CB -0.223 30.110 30.300 0.056 0.000 0.896 203 R HN 0.534 nan 8.270 nan 0.000 0.464 204 S N -1.405 114.357 115.700 0.103 0.000 2.556 204 S HA 0.292 4.762 4.470 0.001 0.000 0.271 204 S C 0.663 175.275 174.600 0.020 0.000 1.135 204 S CA -0.946 57.283 58.200 0.047 0.000 0.858 204 S CB 2.204 65.418 63.200 0.024 0.000 1.114 204 S HN -0.153 nan 8.310 nan 0.000 0.468 205 V N 1.328 121.239 119.914 -0.005 0.000 2.490 205 V HA -0.136 3.984 4.120 0.001 0.000 0.250 205 V C 2.389 178.434 176.094 -0.081 0.000 1.061 205 V CA 2.500 64.777 62.300 -0.038 0.000 1.064 205 V CB -1.040 30.768 31.823 -0.026 0.000 0.670 205 V HN 1.050 nan 8.190 nan 0.000 0.461 206 D N 0.321 120.682 120.400 -0.066 0.000 2.097 206 D HA -0.194 4.447 4.640 0.001 0.000 0.195 206 D C 2.155 178.372 176.300 -0.138 0.000 0.989 206 D CA 1.630 55.580 54.000 -0.083 0.000 0.827 206 D CB -0.086 40.681 40.800 -0.055 0.000 0.966 206 D HN 0.544 nan 8.370 nan 0.000 0.456 207 E N -0.905 119.218 120.200 -0.128 0.000 2.150 207 E HA -0.108 4.242 4.350 0.001 0.000 0.193 207 E C 2.030 178.315 176.600 -0.524 0.000 0.985 207 E CA 1.293 57.582 56.400 -0.186 0.000 0.814 207 E CB 0.013 29.710 29.700 -0.006 0.000 0.752 207 E HN 0.296 nan 8.360 nan 0.000 0.466 208 T N 0.353 114.533 114.554 -0.624 0.000 2.708 208 T HA -0.147 4.203 4.350 0.001 0.000 0.266 208 T C 2.014 176.366 174.700 -0.581 0.000 1.037 208 T CA 1.653 63.154 62.100 -0.999 0.000 1.146 208 T CB -0.435 68.164 68.868 -0.447 0.000 0.865 208 T HN 0.174 nan 8.240 nan 0.000 0.435 209 T N 2.295 116.656 114.554 -0.322 0.000 2.684 209 T HA -0.134 4.217 4.350 0.001 0.000 0.267 209 T C 2.194 176.768 174.700 -0.210 0.000 1.036 209 T CA 1.031 63.007 62.100 -0.206 0.000 1.148 209 T CB -0.306 68.483 68.868 -0.131 0.000 0.863 209 T HN 0.284 nan 8.240 nan 0.000 0.436 210 Q N 1.024 120.683 119.800 -0.236 0.000 2.135 210 Q HA 0.050 4.390 4.340 0.001 0.000 0.204 210 Q C 2.578 178.405 176.000 -0.289 0.000 0.981 210 Q CA 1.447 57.117 55.803 -0.221 0.000 0.856 210 Q CB -0.905 27.710 28.738 -0.203 0.000 0.902 210 Q HN 0.601 nan 8.270 nan 0.000 0.425 211 A N 0.502 123.104 122.820 -0.363 0.000 2.125 211 A HA -0.112 4.208 4.320 0.001 0.000 0.219 211 A C 1.951 179.471 177.584 -0.106 0.000 1.156 211 A CA 0.910 52.763 52.037 -0.307 0.000 0.671 211 A CB -0.378 18.472 19.000 -0.249 0.000 0.794 211 A HN 0.203 nan 8.150 nan 0.000 0.459 212 M N -0.446 119.095 119.600 -0.098 0.000 2.267 212 M HA -0.169 4.311 4.480 0.001 0.000 0.263 212 M C 2.350 178.686 176.300 0.059 0.000 1.063 212 M CA 1.360 56.665 55.300 0.007 0.000 1.090 212 M CB -1.360 31.230 32.600 -0.018 0.000 1.392 212 M HN 0.520 nan 8.290 nan 0.000 0.422 213 A N -0.777 122.047 122.820 0.007 0.000 2.070 213 A HA -0.113 4.208 4.320 0.001 0.000 0.220 213 A C 1.865 179.634 177.584 0.307 0.000 1.159 213 A CA 0.998 53.088 52.037 0.089 0.000 0.656 213 A CB -0.981 18.026 19.000 0.012 0.000 0.800 213 A HN 0.528 nan 8.150 nan 0.000 0.453 214 F N -0.187 119.816 119.950 0.089 0.000 2.773 214 F HA 0.030 4.558 4.527 0.001 0.000 0.304 214 F C 0.547 176.426 175.800 0.132 0.000 1.129 214 F CA -0.691 57.370 58.000 0.103 0.000 1.378 214 F CB 0.072 39.154 39.000 0.136 0.000 1.095 214 F HN 0.164 nan 8.300 nan 0.000 0.565 215 D N 0.425 120.998 120.400 0.288 0.000 2.487 215 D HA 0.177 4.818 4.640 0.001 0.000 0.243 215 D C 1.045 177.439 176.300 0.156 0.000 1.154 215 D CA 1.511 55.636 54.000 0.208 0.000 0.876 215 D CB 0.794 41.687 40.800 0.156 0.000 1.161 215 D HN 0.425 nan 8.370 nan 0.000 0.478 216 G N 3.450 112.332 108.800 0.137 0.000 2.176 216 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 216 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 216 G C 0.685 175.624 174.900 0.064 0.000 0.979 216 G CA 0.033 45.189 45.100 0.092 0.000 0.641 216 G HN 0.675 nan 8.290 nan 0.000 0.530 217 I N 1.999 122.603 120.570 0.056 0.000 2.775 217 I HA 0.149 4.320 4.170 0.001 0.000 0.290 217 I C 0.500 176.635 176.117 0.029 0.000 1.203 217 I CA -0.473 60.811 61.300 -0.027 0.000 1.433 217 I CB 0.154 38.035 38.000 -0.197 0.000 1.354 217 I HN 0.033 nan 8.210 nan 0.000 0.579 218 I N 8.650 129.236 120.570 0.026 0.000 2.371 218 I HA 0.170 4.341 4.170 0.001 0.000 0.290 218 I C -0.363 175.792 176.117 0.064 0.000 1.028 218 I CA -0.010 61.314 61.300 0.040 0.000 1.345 218 I CB 0.443 38.455 38.000 0.020 0.000 1.407 218 I HN 0.349 nan 8.210 nan 0.000 0.501 219 F N 6.111 125.914 119.950 -0.245 0.000 2.536 219 F HA 0.324 4.851 4.527 0.001 0.000 0.322 219 F C 0.538 176.141 175.800 -0.328 0.000 1.144 219 F CA -0.927 56.746 58.000 -0.545 0.000 0.924 219 F CB 0.974 39.495 39.000 -0.797 0.000 1.181 219 F HN 0.659 nan 8.300 nan 0.000 0.438 220 Q N 4.502 123.987 119.800 -0.525 0.000 2.411 220 Q HA -0.230 4.111 4.340 0.001 0.000 0.305 220 Q C 1.078 176.911 176.000 -0.278 0.000 1.273 220 Q CA 1.175 56.688 55.803 -0.482 0.000 0.895 220 Q CB -1.680 26.590 28.738 -0.781 0.000 1.198 220 Q HN 1.465 nan 8.270 nan 0.000 0.470 221 G N -1.112 107.591 108.800 -0.162 0.000 2.157 221 G HA2 -0.277 3.683 3.960 0.001 0.000 0.248 221 G HA3 -0.277 3.683 3.960 0.001 0.000 0.248 221 G C -0.077 174.781 174.900 -0.069 0.000 0.979 221 G CA 0.377 45.420 45.100 -0.094 0.000 0.650 221 G HN 0.326 nan 8.290 nan 0.000 0.529 222 Q N -0.017 119.739 119.800 -0.074 0.000 2.377 222 Q HA 0.570 4.911 4.340 0.001 0.000 0.271 222 Q C -0.521 175.488 176.000 0.015 0.000 1.077 222 Q CA -0.409 55.378 55.803 -0.027 0.000 0.820 222 Q CB 1.976 30.696 28.738 -0.030 0.000 1.347 222 Q HN 0.262 nan 8.270 nan 0.000 0.444 223 S N 2.928 118.648 115.700 0.032 0.000 2.411 223 S HA 0.301 4.772 4.470 0.001 0.000 0.304 223 S C 0.019 174.668 174.600 0.081 0.000 1.098 223 S CA -0.536 57.696 58.200 0.053 0.000 1.068 223 S CB -0.419 62.809 63.200 0.045 0.000 1.032 223 S HN 0.397 nan 8.310 nan 0.000 0.511 224 L N 5.079 126.369 121.223 0.111 0.000 2.416 224 L HA 0.313 4.654 4.340 0.001 0.000 0.272 224 L C 0.476 177.437 176.870 0.152 0.000 1.161 224 L CA -0.013 54.918 54.840 0.150 0.000 0.845 224 L CB 0.410 42.602 42.059 0.223 0.000 1.119 224 L HN 0.513 nan 8.230 nan 0.000 0.464 225 K N 5.009 125.496 120.400 0.146 0.000 2.316 225 K HA 0.538 4.859 4.320 0.001 0.000 0.267 225 K C -0.827 175.895 176.600 0.203 0.000 1.025 225 K CA -0.219 56.169 56.287 0.169 0.000 0.896 225 K CB 1.306 33.916 32.500 0.183 0.000 1.124 225 K HN 0.450 nan 8.250 nan 0.000 0.451 226 I N 4.035 124.734 120.570 0.214 0.000 2.354 226 I HA 0.423 4.594 4.170 0.001 0.000 0.292 226 I C 0.079 176.323 176.117 0.213 0.000 0.989 226 I CA -0.842 60.597 61.300 0.231 0.000 1.188 226 I CB 0.996 39.153 38.000 0.262 0.000 1.342 226 I HN 0.386 nan 8.210 nan 0.000 0.457 227 R N 4.841 125.491 120.500 0.250 0.000 2.774 227 R HA 0.515 4.856 4.340 0.001 0.000 0.272 227 R C -0.750 175.650 176.300 0.167 0.000 1.000 227 R CA -1.182 55.020 56.100 0.170 0.000 0.906 227 R CB 1.817 32.184 30.300 0.111 0.000 1.227 227 R HN 0.485 nan 8.270 nan 0.000 0.468 228 R N 1.619 122.178 120.500 0.099 0.000 2.679 228 R HA 0.175 4.516 4.340 0.001 0.000 0.268 228 R C -1.814 174.554 176.300 0.114 0.000 1.044 228 R CA -1.201 54.956 56.100 0.094 0.000 1.105 228 R CB -0.435 29.891 30.300 0.044 0.000 0.989 228 R HN 0.404 nan 8.270 nan 0.000 0.447 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 63.204 63.100 0.173 0.000 0.800 229 P CB 0.000 31.800 31.700 0.167 0.000 0.726