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 2ggt_1_B DATA FIRST_RESID 135 DATA SEQUENCE LLGGPFSLTT HTGERKTDKD YLGQWLLIYF GFTHcPDVcP EELEKMIQVV DATA SEQUENCE DEIDSITTLP DLTPLFISID PERDTKEAIA NYVKEFSPKL VGLTGTREEV DATA SEQUENCE DQVARAYRVY YSPGPKDEDE DYIVDHTIIM YLIGPDGEFL DYFGQNKRKG DATA SEQUENCE EIAASIATHM RPY 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 135 L HA 0.000 nan 4.340 nan 0.000 0.249 135 L C 0.000 176.820 176.870 -0.083 0.000 1.165 135 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 135 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 136 L N 0.087 121.222 121.223 -0.147 0.000 2.460 136 L HA 0.770 5.104 4.340 -0.011 0.000 0.275 136 L C 0.087 176.656 176.870 -0.502 0.000 1.448 136 L CA 0.105 54.771 54.840 -0.289 0.000 0.679 136 L CB 0.502 42.411 42.059 -0.249 0.000 0.945 136 L HN 0.887 nan 8.230 nan 0.000 0.517 137 G N -0.206 108.351 108.800 -0.406 0.000 3.310 137 G HA2 0.921 4.874 3.960 -0.011 0.000 0.176 137 G HA3 0.921 4.874 3.960 -0.011 0.000 0.176 137 G C -0.026 174.568 174.900 -0.510 0.000 1.307 137 G CA -0.351 44.355 45.100 -0.657 0.000 0.935 137 G HN 0.879 nan 8.290 nan 0.000 0.628 138 G N -1.480 107.143 108.800 -0.294 0.000 2.356 138 G HA2 0.450 4.404 3.960 -0.011 0.000 0.300 138 G HA3 0.450 4.404 3.960 -0.011 0.000 0.300 138 G C -3.300 171.634 174.900 0.057 0.000 1.331 138 G CA -0.276 44.764 45.100 -0.100 0.000 0.905 138 G HN 0.644 nan 8.290 nan 0.000 0.587 139 P HA 0.812 nan 4.420 nan 0.000 0.278 139 P C -0.912 176.475 177.300 0.146 0.000 1.266 139 P CA -0.606 62.500 63.100 0.010 0.000 0.807 139 P CB 0.642 32.320 31.700 -0.037 0.000 1.094 140 F N -3.562 116.424 119.950 0.059 0.000 2.693 140 F HA 0.707 5.231 4.527 -0.005 0.000 0.309 140 F C -1.408 174.420 175.800 0.046 0.000 1.129 140 F CA -1.032 57.001 58.000 0.055 0.000 0.948 140 F CB 0.995 40.036 39.000 0.069 0.000 1.315 140 F HN 0.232 nan 8.300 nan 0.000 0.447 141 S N 2.560 118.457 115.700 0.328 0.000 2.737 141 S HA 0.838 5.301 4.470 -0.011 0.000 0.269 141 S C -1.555 173.180 174.600 0.225 0.000 1.150 141 S CA -0.347 57.971 58.200 0.196 0.000 1.077 141 S CB 0.301 63.549 63.200 0.080 0.000 1.075 141 S HN 0.766 nan 8.310 nan 0.000 0.476 142 L N 2.099 123.478 121.223 0.261 0.000 2.510 142 L HA 0.714 5.047 4.340 -0.011 0.000 0.252 142 L C -0.568 176.384 176.870 0.137 0.000 1.091 142 L CA -0.957 53.977 54.840 0.157 0.000 0.888 142 L CB 2.255 44.363 42.059 0.082 0.000 1.507 142 L HN 0.419 nan 8.230 nan 0.000 0.407 143 T N -0.663 113.943 114.554 0.086 0.000 2.863 143 T HA 0.566 4.909 4.350 -0.011 0.000 0.285 143 T C -0.260 174.495 174.700 0.092 0.000 1.009 143 T CA -0.619 61.533 62.100 0.087 0.000 0.989 143 T CB 1.844 70.751 68.868 0.065 0.000 1.004 143 T HN 0.780 nan 8.240 nan 0.000 0.455 144 T N -0.861 113.769 114.554 0.127 0.000 2.862 144 T HA 0.248 4.592 4.350 -0.011 0.000 0.276 144 T C 1.297 176.144 174.700 0.245 0.000 0.974 144 T CA -0.504 61.702 62.100 0.178 0.000 0.966 144 T CB 0.609 69.616 68.868 0.232 0.000 1.072 144 T HN 0.769 nan 8.240 nan 0.000 0.538 145 H N -0.370 118.746 119.070 0.076 0.000 2.556 145 H HA 0.123 4.672 4.556 -0.011 0.000 0.268 145 H C 1.347 176.713 175.328 0.063 0.000 0.996 145 H CA 1.022 57.115 56.048 0.075 0.000 1.157 145 H CB -1.312 28.509 29.762 0.098 0.000 1.355 145 H HN 0.713 nan 8.280 nan 0.000 0.597 146 T N -3.899 110.688 114.554 0.055 0.000 3.214 146 T HA 0.400 4.743 4.350 -0.011 0.000 0.264 146 T C 1.601 176.325 174.700 0.039 0.000 1.012 146 T CA 0.074 62.162 62.100 -0.021 0.000 0.901 146 T CB -0.548 68.288 68.868 -0.053 0.000 1.070 146 T HN 0.526 nan 8.240 nan 0.000 0.561 147 G N 1.268 110.111 108.800 0.072 0.000 2.257 147 G HA2 -0.324 3.630 3.960 -0.011 0.000 0.267 147 G HA3 -0.324 3.630 3.960 -0.011 0.000 0.267 147 G C -0.049 174.886 174.900 0.057 0.000 0.984 147 G CA 0.344 45.480 45.100 0.060 0.000 0.626 147 G HN 0.755 nan 8.290 nan 0.000 0.540 148 E N 0.698 120.935 120.200 0.062 0.000 2.568 148 E HA 0.178 4.521 4.350 -0.011 0.000 0.262 148 E C 0.896 177.534 176.600 0.064 0.000 0.961 148 E CA -0.136 56.296 56.400 0.054 0.000 0.945 148 E CB 0.216 29.948 29.700 0.054 0.000 0.924 148 E HN 0.497 nan 8.360 nan 0.000 0.467 149 R N 4.235 124.763 120.500 0.047 0.000 2.202 149 R HA 0.192 4.525 4.340 -0.011 0.000 0.334 149 R C -0.754 175.581 176.300 0.059 0.000 1.036 149 R CA -0.421 55.715 56.100 0.060 0.000 0.878 149 R CB 0.522 30.849 30.300 0.043 0.000 1.067 149 R HN 0.292 nan 8.270 nan 0.000 0.457 150 K N 3.059 123.533 120.400 0.123 0.000 2.259 150 K HA 0.303 4.617 4.320 -0.011 0.000 0.252 150 K C -0.374 176.341 176.600 0.193 0.000 0.936 150 K CA -0.816 55.547 56.287 0.125 0.000 0.810 150 K CB 2.295 34.909 32.500 0.190 0.000 1.143 150 K HN 0.790 nan 8.250 nan 0.000 0.427 151 T N -2.969 111.581 114.554 -0.007 0.000 2.905 151 T HA 0.139 4.482 4.350 -0.011 0.000 0.283 151 T C 1.044 175.406 174.700 -0.563 0.000 1.031 151 T CA -0.683 61.235 62.100 -0.303 0.000 1.002 151 T CB 0.981 69.711 68.868 -0.230 0.000 1.200 151 T HN 0.654 nan 8.240 nan 0.000 0.560 152 D N 0.179 119.942 120.400 -1.062 0.000 2.182 152 D HA -0.151 4.482 4.640 -0.011 0.000 0.201 152 D C 1.379 177.583 176.300 -0.159 0.000 0.986 152 D CA 0.866 54.438 54.000 -0.714 0.000 0.847 152 D CB -0.047 40.398 40.800 -0.591 0.000 0.942 152 D HN 0.375 nan 8.370 nan 0.000 0.467 153 K N 0.646 120.948 120.400 -0.165 0.000 2.228 153 K HA -0.037 4.276 4.320 -0.011 0.000 0.202 153 K C 1.416 177.973 176.600 -0.072 0.000 1.051 153 K CA 0.427 56.664 56.287 -0.084 0.000 0.960 153 K CB -0.096 32.352 32.500 -0.086 0.000 0.743 153 K HN 0.278 nan 8.250 nan 0.000 0.458 154 D N -0.310 120.014 120.400 -0.128 0.000 2.378 154 D HA -0.100 4.533 4.640 -0.011 0.000 0.222 154 D C 0.749 176.877 176.300 -0.285 0.000 0.980 154 D CA 0.881 54.744 54.000 -0.229 0.000 0.907 154 D CB 0.147 40.734 40.800 -0.355 0.000 0.899 154 D HN 0.331 nan 8.370 nan 0.000 0.527 155 Y N -0.325 119.977 120.300 0.003 0.000 2.527 155 Y HA 0.227 4.769 4.550 -0.014 0.000 0.247 155 Y C 1.038 176.948 175.900 0.017 0.000 1.138 155 Y CA -0.524 57.601 58.100 0.042 0.000 1.228 155 Y CB 0.967 39.491 38.460 0.106 0.000 1.252 155 Y HN -0.223 nan 8.280 nan 0.000 0.531 156 L N 0.106 121.386 121.223 0.095 0.000 2.499 156 L HA 0.056 4.390 4.340 -0.011 0.000 0.281 156 L C 1.531 178.428 176.870 0.044 0.000 1.234 156 L CA 1.467 56.334 54.840 0.045 0.000 0.839 156 L CB 0.208 42.273 42.059 0.010 0.000 1.104 156 L HN 0.571 nan 8.230 nan 0.000 0.500 157 G N 1.450 110.263 108.800 0.022 0.000 2.184 157 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.264 157 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.264 157 G C 0.212 175.148 174.900 0.060 0.000 0.975 157 G CA 0.125 45.246 45.100 0.036 0.000 0.642 157 G HN 0.617 nan 8.290 nan 0.000 0.536 158 Q N -1.224 118.619 119.800 0.071 0.000 2.309 158 Q HA 0.557 4.890 4.340 -0.011 0.000 0.264 158 Q C -0.807 175.242 176.000 0.081 0.000 1.008 158 Q CA -0.953 54.928 55.803 0.130 0.000 0.853 158 Q CB 1.280 30.141 28.738 0.205 0.000 1.314 158 Q HN 0.327 nan 8.270 nan 0.000 0.448 159 W N 3.119 124.438 121.300 0.032 0.000 2.351 159 W HA 0.470 5.128 4.660 -0.002 0.000 0.311 159 W C -0.767 175.758 176.519 0.010 0.000 1.168 159 W CA -0.237 57.105 57.345 -0.005 0.000 1.200 159 W CB 0.535 29.969 29.460 -0.044 0.000 1.221 159 W HN 0.376 nan 8.180 nan 0.000 0.519 160 L N 4.366 125.730 121.223 0.235 0.000 2.370 160 L HA 0.667 5.000 4.340 -0.011 0.000 0.266 160 L C -1.011 175.939 176.870 0.133 0.000 1.002 160 L CA -1.364 53.549 54.840 0.121 0.000 0.818 160 L CB 1.400 43.473 42.059 0.023 0.000 1.325 160 L HN 0.119 nan 8.230 nan 0.000 0.418 161 L N 3.450 124.725 121.223 0.087 0.000 2.376 161 L HA 0.631 4.964 4.340 -0.011 0.000 0.275 161 L C -0.948 175.971 176.870 0.083 0.000 0.987 161 L CA -0.083 54.829 54.840 0.121 0.000 0.828 161 L CB 1.503 43.616 42.059 0.089 0.000 1.249 161 L HN 0.422 nan 8.230 nan 0.000 0.409 162 I N 5.088 125.745 120.570 0.145 0.000 2.418 162 I HA 0.313 4.476 4.170 -0.011 0.000 0.287 162 I C -1.490 174.781 176.117 0.257 0.000 1.008 162 I CA -0.863 60.456 61.300 0.032 0.000 1.104 162 I CB 1.763 39.659 38.000 -0.173 0.000 1.264 162 I HN 0.510 nan 8.210 nan 0.000 0.438 163 Y N 6.931 127.226 120.300 -0.009 0.000 2.409 163 Y HA 0.573 5.117 4.550 -0.011 0.000 0.343 163 Y C -1.496 174.372 175.900 -0.053 0.000 0.973 163 Y CA -1.297 56.890 58.100 0.146 0.000 1.064 163 Y CB 1.443 39.993 38.460 0.149 0.000 1.207 163 Y HN 0.314 nan 8.280 nan 0.000 0.452 164 F N 5.216 124.710 119.950 -0.760 0.000 2.388 164 F HA 0.659 5.177 4.527 -0.014 0.000 0.358 164 F C 0.641 175.758 175.800 -1.138 0.000 1.122 164 F CA 0.120 57.615 58.000 -0.841 0.000 1.056 164 F CB 1.649 40.311 39.000 -0.564 0.000 1.155 164 F HN 0.716 nan 8.300 nan 0.000 0.461 165 G N 2.606 111.018 108.800 -0.646 0.000 3.554 165 G HA2 0.511 4.464 3.960 -0.011 0.000 0.168 165 G HA3 0.511 4.464 3.960 -0.011 0.000 0.168 165 G C -1.163 173.830 174.900 0.154 0.000 1.271 165 G CA -0.263 44.626 45.100 -0.352 0.000 1.339 165 G HN 0.792 nan 8.290 nan 0.000 0.731 166 F N -0.338 119.840 119.950 0.380 0.000 2.638 166 F HA 0.277 4.797 4.527 -0.012 0.000 0.292 166 F C 0.758 176.590 175.800 0.054 0.000 0.907 166 F CA 0.396 58.554 58.000 0.262 0.000 1.072 166 F CB -0.615 38.428 39.000 0.071 0.000 1.369 166 F HN 0.825 nan 8.300 nan 0.000 0.675 167 T N -0.479 113.853 114.554 -0.371 0.000 2.755 167 T HA -0.347 3.996 4.350 -0.011 0.000 0.266 167 T C 1.068 175.271 174.700 -0.828 0.000 1.041 167 T CA 2.495 63.840 62.100 -1.258 0.000 1.147 167 T CB -0.847 67.510 68.868 -0.853 0.000 0.847 167 T HN 0.905 nan 8.240 nan 0.000 0.478 168 H N -0.691 118.180 119.070 -0.332 0.000 2.547 168 H HA 0.382 4.931 4.556 -0.011 0.000 0.266 168 H C 1.075 176.159 175.328 -0.407 0.000 0.988 168 H CA -0.263 55.680 56.048 -0.174 0.000 1.147 168 H CB -0.553 29.313 29.762 0.175 0.000 1.365 168 H HN 0.393 nan 8.280 nan 0.000 0.589 169 c N 2.917 120.820 118.600 -1.161 0.000 2.409 169 c HA -0.069 4.494 4.570 -0.011 0.000 0.398 169 c C -0.440 173.539 174.090 -0.185 0.000 1.507 169 c CA -1.319 54.570 56.329 -0.733 0.000 1.460 169 c CB 0.347 42.500 42.510 -0.595 0.000 2.472 169 c HN 0.501 nan 8.230 nan 0.000 0.614 170 P HA -0.071 nan 4.420 nan 0.000 0.208 170 P C 0.940 178.252 177.300 0.020 0.000 1.195 170 P CA 1.540 64.652 63.100 0.021 0.000 0.927 170 P CB 0.130 31.863 31.700 0.055 0.000 0.778 171 D N -0.983 119.437 120.400 0.033 0.000 2.584 171 D HA -0.010 4.623 4.640 -0.011 0.000 0.254 171 D C 2.172 178.501 176.300 0.047 0.000 1.085 171 D CA 0.601 54.623 54.000 0.036 0.000 0.971 171 D CB -0.941 39.880 40.800 0.035 0.000 1.103 171 D HN -0.183 nan 8.370 nan 0.000 0.453 172 V N 2.176 122.128 119.914 0.062 0.000 2.317 172 V HA -0.314 3.800 4.120 -0.011 0.000 0.251 172 V C 2.835 179.004 176.094 0.126 0.000 1.065 172 V CA 1.824 64.176 62.300 0.087 0.000 1.049 172 V CB -0.810 31.063 31.823 0.083 0.000 0.651 172 V HN 0.321 nan 8.190 nan 0.000 0.450 173 c N 0.013 118.726 118.600 0.187 0.000 2.489 173 c HA 0.015 4.578 4.570 -0.011 0.000 0.279 173 c C 0.529 174.636 174.090 0.029 0.000 1.266 173 c CA 0.949 57.444 56.329 0.276 0.000 1.707 173 c CB -2.393 40.427 42.510 0.517 0.000 2.059 173 c HN 0.495 nan 8.230 nan 0.000 0.481 174 P HA -0.050 nan 4.420 nan 0.000 0.230 174 P C 0.962 178.309 177.300 0.079 0.000 1.158 174 P CA 1.354 64.542 63.100 0.147 0.000 0.769 174 P CB -0.235 31.656 31.700 0.318 0.000 0.807 175 E N -0.031 120.165 120.200 -0.007 0.000 2.046 175 E HA -0.139 4.204 4.350 -0.011 0.000 0.190 175 E C 1.956 178.467 176.600 -0.149 0.000 0.982 175 E CA 0.695 57.066 56.400 -0.050 0.000 0.800 175 E CB -0.259 29.422 29.700 -0.031 0.000 0.756 175 E HN 0.128 nan 8.360 nan 0.000 0.449 176 E N 0.840 120.887 120.200 -0.254 0.000 2.070 176 E HA -0.197 4.146 4.350 -0.011 0.000 0.197 176 E C 2.181 178.437 176.600 -0.575 0.000 1.004 176 E CA 1.021 57.112 56.400 -0.514 0.000 0.805 176 E CB -0.280 28.833 29.700 -0.978 0.000 0.744 176 E HN 0.301 nan 8.360 nan 0.000 0.451 177 L N 0.528 121.386 121.223 -0.608 0.000 2.072 177 L HA -0.113 4.220 4.340 -0.011 0.000 0.205 177 L C 2.393 179.039 176.870 -0.374 0.000 1.079 177 L CA 0.803 55.210 54.840 -0.721 0.000 0.752 177 L CB -0.375 40.751 42.059 -1.554 0.000 0.906 177 L HN 0.109 nan 8.230 nan 0.000 0.436 178 E N 0.630 120.772 120.200 -0.096 0.000 2.063 178 E HA -0.382 3.961 4.350 -0.011 0.000 0.221 178 E C 2.129 178.683 176.600 -0.077 0.000 1.052 178 E CA 2.254 58.656 56.400 0.003 0.000 0.891 178 E CB -0.179 29.527 29.700 0.011 0.000 0.792 178 E HN 0.279 nan 8.360 nan 0.000 0.482 179 K N 0.465 120.796 120.400 -0.115 0.000 2.089 179 K HA -0.269 4.044 4.320 -0.011 0.000 0.210 179 K C 2.274 178.793 176.600 -0.135 0.000 1.048 179 K CA 2.026 58.240 56.287 -0.122 0.000 0.926 179 K CB -0.204 32.217 32.500 -0.132 0.000 0.714 179 K HN 0.149 nan 8.250 nan 0.000 0.448 180 M N 0.502 120.001 119.600 -0.170 0.000 2.067 180 M HA -0.160 4.313 4.480 -0.011 0.000 0.260 180 M C 1.598 177.831 176.300 -0.112 0.000 1.069 180 M CA 1.598 56.807 55.300 -0.152 0.000 1.117 180 M CB -0.025 32.458 32.600 -0.194 0.000 1.334 180 M HN 0.106 nan 8.290 nan 0.000 0.407 181 I N 0.303 120.811 120.570 -0.103 0.000 2.676 181 I HA -0.187 3.977 4.170 -0.011 0.000 0.259 181 I C 2.241 178.324 176.117 -0.057 0.000 1.194 181 I CA 1.184 62.447 61.300 -0.062 0.000 1.473 181 I CB -1.641 36.345 38.000 -0.024 0.000 1.096 181 I HN 0.540 nan 8.210 nan 0.000 0.443 182 Q N 0.608 120.367 119.800 -0.068 0.000 2.002 182 Q HA -0.159 4.175 4.340 -0.011 0.000 0.204 182 Q C 2.500 178.453 176.000 -0.079 0.000 0.988 182 Q CA 1.757 57.519 55.803 -0.068 0.000 0.843 182 Q CB -0.202 28.493 28.738 -0.072 0.000 0.908 182 Q HN 0.306 nan 8.270 nan 0.000 0.420 183 V N 1.011 120.864 119.914 -0.101 0.000 2.250 183 V HA -0.288 3.826 4.120 -0.011 0.000 0.250 183 V C 2.446 178.482 176.094 -0.096 0.000 1.060 183 V CA 2.032 64.261 62.300 -0.119 0.000 1.030 183 V CB -1.048 30.678 31.823 -0.161 0.000 0.643 183 V HN 0.475 nan 8.190 nan 0.000 0.445 184 V N -0.806 119.062 119.914 -0.076 0.000 2.490 184 V HA -0.222 3.891 4.120 -0.011 0.000 0.250 184 V C 2.023 178.088 176.094 -0.049 0.000 1.061 184 V CA 2.529 64.796 62.300 -0.056 0.000 1.064 184 V CB -0.696 31.108 31.823 -0.033 0.000 0.670 184 V HN 0.503 nan 8.190 nan 0.000 0.461 185 D N 0.326 120.697 120.400 -0.048 0.000 2.091 185 D HA -0.102 4.531 4.640 -0.011 0.000 0.199 185 D C 2.016 178.288 176.300 -0.047 0.000 0.980 185 D CA 1.733 55.710 54.000 -0.039 0.000 0.831 185 D CB -0.298 40.480 40.800 -0.036 0.000 0.987 185 D HN 0.756 nan 8.370 nan 0.000 0.460 186 E N 0.697 120.862 120.200 -0.057 0.000 2.082 186 E HA -0.241 4.102 4.350 -0.011 0.000 0.215 186 E C 2.054 178.613 176.600 -0.070 0.000 1.048 186 E CA 1.635 57.996 56.400 -0.065 0.000 0.869 186 E CB -0.436 29.218 29.700 -0.077 0.000 0.773 186 E HN 0.229 nan 8.360 nan 0.000 0.466 187 I N 0.848 121.369 120.570 -0.082 0.000 2.179 187 I HA -0.244 3.920 4.170 -0.011 0.000 0.242 187 I C 2.003 178.074 176.117 -0.076 0.000 1.088 187 I CA 1.525 62.768 61.300 -0.095 0.000 1.357 187 I CB -0.295 37.628 38.000 -0.129 0.000 1.051 187 I HN 0.185 nan 8.210 nan 0.000 0.409 188 D N 0.152 120.519 120.400 -0.055 0.000 2.149 188 D HA -0.182 4.451 4.640 -0.011 0.000 0.198 188 D C 2.291 178.572 176.300 -0.032 0.000 0.990 188 D CA 1.762 55.741 54.000 -0.035 0.000 0.839 188 D CB -0.339 40.450 40.800 -0.018 0.000 0.948 188 D HN 0.342 nan 8.370 nan 0.000 0.460 189 S N -0.335 115.343 115.700 -0.036 0.000 2.603 189 S HA -0.014 4.449 4.470 -0.011 0.000 0.229 189 S C 0.762 175.341 174.600 -0.035 0.000 0.972 189 S CA -0.138 58.044 58.200 -0.031 0.000 0.935 189 S CB -0.490 62.691 63.200 -0.031 0.000 0.769 189 S HN 0.147 nan 8.310 nan 0.000 0.536 190 I N 2.877 123.420 120.570 -0.044 0.000 2.330 190 I HA 0.187 4.350 4.170 -0.011 0.000 0.286 190 I C 1.318 177.411 176.117 -0.041 0.000 1.025 190 I CA -0.513 60.760 61.300 -0.045 0.000 1.197 190 I CB 1.481 39.445 38.000 -0.061 0.000 1.358 190 I HN 0.196 nan 8.210 nan 0.000 0.467 191 T N -0.762 113.776 114.554 -0.028 0.000 3.098 191 T HA -0.106 4.237 4.350 -0.011 0.000 0.266 191 T C 1.310 175.999 174.700 -0.017 0.000 1.145 191 T CA 1.197 63.286 62.100 -0.018 0.000 1.092 191 T CB -0.578 68.284 68.868 -0.010 0.000 0.908 191 T HN 0.682 nan 8.240 nan 0.000 0.526 192 T N -0.484 114.055 114.554 -0.025 0.000 3.145 192 T HA 0.516 4.859 4.350 -0.011 0.000 0.255 192 T C 0.180 174.860 174.700 -0.033 0.000 1.039 192 T CA -0.535 61.554 62.100 -0.018 0.000 0.928 192 T CB -0.072 68.786 68.868 -0.015 0.000 1.029 192 T HN 0.324 nan 8.240 nan 0.000 0.554 193 L N 1.987 123.175 121.223 -0.058 0.000 2.410 193 L HA 0.501 4.834 4.340 -0.011 0.000 0.270 193 L C -2.400 174.407 176.870 -0.104 0.000 0.983 193 L CA -2.750 52.022 54.840 -0.113 0.000 0.822 193 L CB 2.620 44.590 42.059 -0.147 0.000 1.285 193 L HN -0.090 nan 8.230 nan 0.000 0.409 194 P HA -0.054 nan 4.420 nan 0.000 0.272 194 P C -0.883 176.379 177.300 -0.064 0.000 1.239 194 P CA -0.089 62.979 63.100 -0.053 0.000 0.807 194 P CB 0.458 32.147 31.700 -0.017 0.000 0.951 195 D N -0.440 119.968 120.400 0.013 0.000 2.371 195 D HA 0.234 4.867 4.640 -0.011 0.000 0.242 195 D C 0.030 176.348 176.300 0.029 0.000 1.218 195 D CA 0.180 54.190 54.000 0.016 0.000 0.945 195 D CB 0.608 41.440 40.800 0.055 0.000 1.137 195 D HN 0.190 nan 8.370 nan 0.000 0.464 196 L N 0.429 121.667 121.223 0.025 0.000 2.362 196 L HA 0.247 4.581 4.340 -0.011 0.000 0.275 196 L C -0.660 176.253 176.870 0.071 0.000 0.998 196 L CA -0.454 54.419 54.840 0.054 0.000 0.820 196 L CB 1.847 43.902 42.059 -0.006 0.000 1.270 196 L HN 0.266 nan 8.230 nan 0.000 0.415 197 T N 4.764 119.378 114.554 0.100 0.000 2.743 197 T HA 0.373 4.716 4.350 -0.011 0.000 0.292 197 T C -2.576 172.134 174.700 0.017 0.000 0.972 197 T CA -1.274 60.869 62.100 0.071 0.000 0.967 197 T CB 1.044 69.983 68.868 0.118 0.000 0.926 197 T HN 0.366 nan 8.240 nan 0.000 0.459 198 P HA 0.409 nan 4.420 nan 0.000 0.282 198 P C -1.009 176.253 177.300 -0.065 0.000 1.262 198 P CA -0.471 62.614 63.100 -0.025 0.000 0.773 198 P CB 0.700 32.384 31.700 -0.026 0.000 0.879 199 L N 3.938 125.097 121.223 -0.107 0.000 2.370 199 L HA 0.647 4.980 4.340 -0.011 0.000 0.266 199 L C -0.362 176.431 176.870 -0.129 0.000 1.002 199 L CA -1.022 53.711 54.840 -0.180 0.000 0.818 199 L CB 1.910 43.746 42.059 -0.371 0.000 1.325 199 L HN 0.241 nan 8.230 nan 0.000 0.418 200 F N 3.370 123.141 119.950 -0.299 0.000 2.507 200 F HA 0.680 5.201 4.527 -0.009 0.000 0.328 200 F C -1.137 174.438 175.800 -0.375 0.000 1.136 200 F CA -0.693 57.149 58.000 -0.264 0.000 0.930 200 F CB 1.177 40.101 39.000 -0.127 0.000 1.166 200 F HN 0.220 nan 8.300 nan 0.000 0.436 201 I N 4.921 124.776 120.570 -1.192 0.000 2.382 201 I HA 0.213 4.377 4.170 -0.011 0.000 0.286 201 I C -0.001 175.380 176.117 -1.226 0.000 1.002 201 I CA -0.866 59.765 61.300 -1.115 0.000 1.135 201 I CB 1.780 39.037 38.000 -1.238 0.000 1.288 201 I HN 0.573 nan 8.210 nan 0.000 0.448 202 S N 6.275 121.404 115.700 -0.950 0.000 2.481 202 S HA 0.198 4.661 4.470 -0.011 0.000 0.282 202 S C 0.924 175.254 174.600 -0.450 0.000 1.243 202 S CA -0.516 57.312 58.200 -0.619 0.000 1.078 202 S CB -0.008 63.036 63.200 -0.261 0.000 0.916 202 S HN 0.524 nan 8.310 nan 0.000 0.495 203 I N 2.074 122.364 120.570 -0.468 0.000 3.688 203 I HA 0.375 4.538 4.170 -0.011 0.000 0.307 203 I C 0.343 176.234 176.117 -0.376 0.000 1.287 203 I CA 0.041 60.968 61.300 -0.622 0.000 1.192 203 I CB -0.244 37.142 38.000 -1.023 0.000 1.043 203 I HN 0.347 nan 8.210 nan 0.000 0.442 204 D N 1.306 121.595 120.400 -0.184 0.000 2.772 204 D HA 0.256 4.889 4.640 -0.011 0.000 0.326 204 D C -1.829 174.482 176.300 0.019 0.000 1.207 204 D CA -1.929 52.040 54.000 -0.052 0.000 0.777 204 D CB 1.043 41.815 40.800 -0.047 0.000 1.169 204 D HN 0.005 nan 8.370 nan 0.000 0.506 205 P HA -0.032 nan 4.420 nan 0.000 0.229 205 P C 1.314 178.647 177.300 0.054 0.000 1.160 205 P CA 0.445 63.555 63.100 0.016 0.000 0.777 205 P CB 0.558 32.255 31.700 -0.004 0.000 0.814 206 E N 0.836 121.081 120.200 0.076 0.000 2.095 206 E HA -0.270 4.073 4.350 -0.011 0.000 0.212 206 E C 1.978 178.646 176.600 0.115 0.000 1.044 206 E CA 1.974 58.434 56.400 0.100 0.000 0.857 206 E CB -0.079 29.712 29.700 0.151 0.000 0.764 206 E HN 0.183 nan 8.360 nan 0.000 0.462 207 R N -0.387 120.197 120.500 0.140 0.000 2.128 207 R HA 0.074 4.407 4.340 -0.011 0.000 0.211 207 R C 0.112 176.492 176.300 0.132 0.000 1.067 207 R CA 0.605 56.790 56.100 0.141 0.000 1.010 207 R CB 0.220 30.615 30.300 0.159 0.000 0.922 207 R HN 0.111 nan 8.270 nan 0.000 0.457 208 D N 3.001 123.473 120.400 0.121 0.000 2.517 208 D HA 0.061 4.694 4.640 -0.011 0.000 0.220 208 D C -0.143 176.206 176.300 0.081 0.000 1.158 208 D CA 0.356 54.421 54.000 0.108 0.000 0.992 208 D CB 0.941 41.815 40.800 0.122 0.000 1.058 208 D HN 0.156 nan 8.370 nan 0.000 0.516 209 T N -1.494 113.110 114.554 0.083 0.000 2.899 209 T HA 0.139 4.482 4.350 -0.011 0.000 0.284 209 T C 1.376 176.128 174.700 0.086 0.000 1.004 209 T CA -0.903 61.241 62.100 0.072 0.000 1.043 209 T CB 2.588 71.493 68.868 0.063 0.000 1.013 209 T HN 0.191 nan 8.240 nan 0.000 0.518 210 K N 1.232 121.682 120.400 0.083 0.000 2.152 210 K HA -0.390 3.924 4.320 -0.011 0.000 0.206 210 K C 2.046 178.707 176.600 0.101 0.000 0.754 210 K CA 2.828 59.172 56.287 0.095 0.000 1.053 210 K CB -0.633 31.907 32.500 0.067 0.000 0.869 210 K HN 0.899 nan 8.250 nan 0.000 0.660 211 E N -0.105 120.140 120.200 0.075 0.000 2.160 211 E HA -0.185 4.158 4.350 -0.011 0.000 0.195 211 E C 1.894 178.543 176.600 0.081 0.000 0.991 211 E CA 1.430 57.870 56.400 0.066 0.000 0.810 211 E CB -0.336 29.393 29.700 0.048 0.000 0.742 211 E HN 0.537 nan 8.360 nan 0.000 0.466 212 A N 1.015 123.890 122.820 0.091 0.000 2.067 212 A HA 0.071 4.385 4.320 -0.011 0.000 0.217 212 A C 2.223 179.881 177.584 0.124 0.000 1.156 212 A CA 0.411 52.504 52.037 0.093 0.000 0.683 212 A CB -0.385 18.670 19.000 0.091 0.000 0.808 212 A HN 0.183 nan 8.150 nan 0.000 0.455 213 I N -0.666 120.003 120.570 0.165 0.000 2.480 213 I HA -0.101 4.062 4.170 -0.011 0.000 0.251 213 I C 2.581 178.886 176.117 0.313 0.000 1.124 213 I CA 0.799 62.246 61.300 0.245 0.000 1.444 213 I CB -0.012 38.136 38.000 0.246 0.000 1.098 213 I HN 0.302 nan 8.210 nan 0.000 0.428 214 A N 0.176 123.153 122.820 0.263 0.000 2.259 214 A HA -0.148 4.165 4.320 -0.011 0.000 0.212 214 A C 1.626 179.319 177.584 0.182 0.000 1.178 214 A CA 1.634 53.805 52.037 0.224 0.000 0.734 214 A CB -0.680 18.306 19.000 -0.024 0.000 0.774 214 A HN 0.473 nan 8.150 nan 0.000 0.481 215 N N -2.817 115.996 118.700 0.187 0.000 2.606 215 N HA 0.087 4.820 4.740 -0.011 0.000 0.208 215 N C 1.287 176.898 175.510 0.169 0.000 1.046 215 N CA 0.281 53.411 53.050 0.134 0.000 0.891 215 N CB -0.160 38.388 38.487 0.103 0.000 1.344 215 N HN 0.373 nan 8.380 nan 0.000 0.437 216 Y N 0.862 121.194 120.300 0.053 0.000 2.421 216 Y HA 0.070 4.613 4.550 -0.012 0.000 0.292 216 Y C 1.520 177.511 175.900 0.152 0.000 1.136 216 Y CA 0.919 59.044 58.100 0.042 0.000 1.255 216 Y CB 0.026 38.493 38.460 0.012 0.000 0.991 216 Y HN -0.137 nan 8.280 nan 0.000 0.552 217 V N 0.733 120.789 119.914 0.236 0.000 3.354 217 V HA -0.090 4.024 4.120 -0.011 0.000 0.258 217 V C 2.276 178.467 176.094 0.163 0.000 1.159 217 V CA 1.177 63.589 62.300 0.186 0.000 1.125 217 V CB -0.124 31.811 31.823 0.185 0.000 0.774 217 V HN 0.295 nan 8.190 nan 0.000 0.464 218 K N 0.502 120.965 120.400 0.104 0.000 2.155 218 K HA -0.144 4.170 4.320 -0.011 0.000 0.203 218 K C 1.505 178.037 176.600 -0.113 0.000 1.052 218 K CA 1.217 57.516 56.287 0.019 0.000 0.948 218 K CB -0.025 32.484 32.500 0.015 0.000 0.728 218 K HN 0.311 nan 8.250 nan 0.000 0.448 219 E N -0.095 119.943 120.200 -0.270 0.000 2.510 219 E HA -0.116 4.227 4.350 -0.011 0.000 0.202 219 E C 0.991 177.125 176.600 -0.778 0.000 1.072 219 E CA 0.814 56.861 56.400 -0.588 0.000 0.883 219 E CB -0.140 29.026 29.700 -0.890 0.000 0.818 219 E HN 0.420 nan 8.360 nan 0.000 0.548 220 F N -0.866 118.965 119.950 -0.199 0.000 2.495 220 F HA 0.088 4.609 4.527 -0.010 0.000 0.272 220 F C 0.517 176.244 175.800 -0.121 0.000 0.919 220 F CA 0.331 58.213 58.000 -0.196 0.000 1.178 220 F CB 0.569 39.405 39.000 -0.272 0.000 1.030 220 F HN -0.156 nan 8.300 nan 0.000 0.777 221 S N -1.144 114.602 115.700 0.077 0.000 2.816 221 S HA 0.090 4.553 4.470 -0.011 0.000 0.282 221 S C -2.821 171.815 174.600 0.061 0.000 0.867 221 S CA -1.080 57.146 58.200 0.043 0.000 0.886 221 S CB 0.380 63.601 63.200 0.034 0.000 1.115 221 S HN -0.115 nan 8.310 nan 0.000 0.485 222 P HA -0.037 nan 4.420 nan 0.000 0.231 222 P C 0.545 177.895 177.300 0.084 0.000 1.154 222 P CA 0.939 64.080 63.100 0.068 0.000 0.762 222 P CB -0.080 31.646 31.700 0.043 0.000 0.790 223 K N -1.178 119.265 120.400 0.071 0.000 2.306 223 K HA 0.171 4.485 4.320 -0.011 0.000 0.200 223 K C 1.053 177.683 176.600 0.051 0.000 1.083 223 K CA -0.209 56.113 56.287 0.058 0.000 0.959 223 K CB 0.013 32.534 32.500 0.035 0.000 0.994 223 K HN 0.094 nan 8.250 nan 0.000 0.492 224 L N 2.390 123.634 121.223 0.035 0.000 2.514 224 L HA -0.003 4.330 4.340 -0.011 0.000 0.280 224 L C -0.601 176.236 176.870 -0.056 0.000 1.223 224 L CA 0.007 54.840 54.840 -0.011 0.000 0.864 224 L CB 0.669 42.715 42.059 -0.023 0.000 1.118 224 L HN -0.110 nan 8.230 nan 0.000 0.494 225 V N 3.249 123.075 119.914 -0.145 0.000 2.482 225 V HA 0.485 4.599 4.120 -0.011 0.000 0.295 225 V C 0.420 176.351 176.094 -0.273 0.000 1.026 225 V CA -0.601 61.500 62.300 -0.331 0.000 0.856 225 V CB 1.535 33.313 31.823 -0.076 0.000 1.001 225 V HN 0.860 nan 8.190 nan 0.000 0.424 226 G N 4.372 112.918 108.800 -0.424 0.000 2.412 226 G HA2 0.803 4.756 3.960 -0.011 0.000 0.318 226 G HA3 0.803 4.756 3.960 -0.011 0.000 0.318 226 G C -1.214 173.619 174.900 -0.112 0.000 1.146 226 G CA -0.523 44.544 45.100 -0.054 0.000 0.882 226 G HN 0.614 nan 8.290 nan 0.000 0.501 227 L N 0.819 121.944 121.223 -0.163 0.000 2.526 227 L HA 0.545 4.878 4.340 -0.011 0.000 0.263 227 L C 0.238 176.974 176.870 -0.224 0.000 0.943 227 L CA -0.852 53.896 54.840 -0.153 0.000 0.859 227 L CB 2.289 44.230 42.059 -0.197 0.000 1.313 227 L HN 0.723 nan 8.230 nan 0.000 0.406 228 T N -1.248 113.235 114.554 -0.119 0.000 2.804 228 T HA 0.982 5.326 4.350 -0.011 0.000 0.272 228 T C 0.076 174.744 174.700 -0.053 0.000 0.986 228 T CA -0.254 61.774 62.100 -0.120 0.000 0.999 228 T CB 2.191 71.011 68.868 -0.079 0.000 1.307 228 T HN 0.783 nan 8.240 nan 0.000 0.586 229 G N -0.008 108.769 108.800 -0.038 0.000 2.896 229 G HA2 0.592 4.545 3.960 -0.011 0.000 0.247 229 G HA3 0.592 4.545 3.960 -0.011 0.000 0.247 229 G C -0.290 174.611 174.900 0.002 0.000 1.187 229 G CA -0.137 44.963 45.100 0.000 0.000 0.837 229 G HN 1.044 nan 8.290 nan 0.000 0.559 230 T N -1.196 113.367 114.554 0.014 0.000 2.788 230 T HA 0.310 4.654 4.350 -0.011 0.000 0.287 230 T C 1.369 176.080 174.700 0.020 0.000 1.007 230 T CA -0.129 61.982 62.100 0.018 0.000 1.005 230 T CB 1.574 70.455 68.868 0.021 0.000 1.012 230 T HN 0.517 nan 8.240 nan 0.000 0.530 231 R N 0.687 121.203 120.500 0.027 0.000 2.091 231 R HA -0.132 4.201 4.340 -0.011 0.000 0.238 231 R C 2.376 178.704 176.300 0.047 0.000 1.136 231 R CA 1.930 58.055 56.100 0.042 0.000 0.959 231 R CB -0.463 29.865 30.300 0.046 0.000 0.856 231 R HN 0.743 nan 8.270 nan 0.000 0.437 232 E N 0.963 121.184 120.200 0.035 0.000 2.070 232 E HA -0.213 4.131 4.350 -0.011 0.000 0.197 232 E C 1.811 178.434 176.600 0.039 0.000 1.004 232 E CA 1.500 57.920 56.400 0.034 0.000 0.805 232 E CB -0.191 29.525 29.700 0.026 0.000 0.744 232 E HN 0.425 nan 8.360 nan 0.000 0.451 233 E N 0.272 120.492 120.200 0.035 0.000 2.077 233 E HA -0.142 4.201 4.350 -0.011 0.000 0.193 233 E C 2.097 178.714 176.600 0.029 0.000 0.989 233 E CA 1.070 57.495 56.400 0.041 0.000 0.800 233 E CB -0.045 29.680 29.700 0.042 0.000 0.746 233 E HN 0.033 nan 8.360 nan 0.000 0.452 234 V N 1.415 121.332 119.914 0.005 0.000 2.214 234 V HA -0.317 3.796 4.120 -0.011 0.000 0.245 234 V C 2.076 178.185 176.094 0.025 0.000 1.047 234 V CA 2.364 64.645 62.300 -0.030 0.000 0.998 234 V CB -0.555 31.218 31.823 -0.082 0.000 0.633 234 V HN 0.348 nan 8.190 nan 0.000 0.446 235 D N -1.149 119.300 120.400 0.082 0.000 2.280 235 D HA -0.279 4.354 4.640 -0.011 0.000 0.206 235 D C 2.150 178.488 176.300 0.063 0.000 0.988 235 D CA 1.672 55.742 54.000 0.116 0.000 0.886 235 D CB -0.061 40.808 40.800 0.115 0.000 0.914 235 D HN 0.571 nan 8.370 nan 0.000 0.473 236 Q N -0.235 119.599 119.800 0.057 0.000 2.123 236 Q HA -0.106 4.228 4.340 -0.011 0.000 0.196 236 Q C 2.261 178.306 176.000 0.075 0.000 0.958 236 Q CA 1.568 57.403 55.803 0.053 0.000 0.841 236 Q CB 0.170 28.943 28.738 0.059 0.000 0.915 236 Q HN 0.399 nan 8.270 nan 0.000 0.455 237 V N -0.577 119.407 119.914 0.117 0.000 2.358 237 V HA -0.083 4.031 4.120 -0.011 0.000 0.246 237 V C 2.432 178.632 176.094 0.176 0.000 1.047 237 V CA 1.600 64.022 62.300 0.202 0.000 1.035 237 V CB -1.674 30.252 31.823 0.171 0.000 0.658 237 V HN 0.348 nan 8.190 nan 0.000 0.452 238 A N 0.322 123.180 122.820 0.064 0.000 1.933 238 A HA -0.178 4.135 4.320 -0.011 0.000 0.218 238 A C 2.473 179.925 177.584 -0.221 0.000 1.175 238 A CA 1.992 53.946 52.037 -0.138 0.000 0.628 238 A CB -0.603 18.377 19.000 -0.034 0.000 0.814 238 A HN 0.521 nan 8.150 nan 0.000 0.444 239 R N -0.845 119.583 120.500 -0.120 0.000 2.115 239 R HA -0.031 4.302 4.340 -0.011 0.000 0.230 239 R C 2.444 178.628 176.300 -0.194 0.000 1.111 239 R CA 1.003 57.006 56.100 -0.162 0.000 0.976 239 R CB -0.375 29.882 30.300 -0.073 0.000 0.870 239 R HN 0.525 nan 8.270 nan 0.000 0.445 240 A N -0.108 122.620 122.820 -0.154 0.000 1.972 240 A HA -0.162 4.151 4.320 -0.011 0.000 0.219 240 A C 1.204 178.435 177.584 -0.589 0.000 1.169 240 A CA 1.205 53.069 52.037 -0.289 0.000 0.635 240 A CB -0.314 18.563 19.000 -0.206 0.000 0.810 240 A HN 0.363 nan 8.150 nan 0.000 0.446 241 Y N -2.026 118.037 120.300 -0.395 0.000 2.467 241 Y HA 0.317 4.863 4.550 -0.007 0.000 0.250 241 Y C 0.676 176.218 175.900 -0.596 0.000 1.155 241 Y CA -0.088 57.633 58.100 -0.632 0.000 1.249 241 Y CB 0.276 38.109 38.460 -1.044 0.000 1.146 241 Y HN 0.290 nan 8.280 nan 0.000 0.524 242 R N -0.243 120.004 120.500 -0.423 0.000 3.525 242 R HA -0.150 4.183 4.340 -0.011 0.000 0.276 242 R C -0.926 174.981 176.300 -0.654 0.000 1.116 242 R CA 0.335 56.135 56.100 -0.499 0.000 0.745 242 R CB -2.229 27.913 30.300 -0.264 0.000 1.185 242 R HN -0.011 nan 8.270 nan 0.000 0.454 243 V N 1.038 120.545 119.914 -0.679 0.000 2.498 243 V HA 0.286 4.399 4.120 -0.011 0.000 0.279 243 V C 0.208 176.016 176.094 -0.477 0.000 1.048 243 V CA 0.166 62.142 62.300 -0.539 0.000 0.967 243 V CB 0.760 32.119 31.823 -0.772 0.000 0.988 243 V HN 0.119 nan 8.190 nan 0.000 0.473 244 Y N 4.414 124.797 120.300 0.137 0.000 2.462 244 Y HA 0.693 5.237 4.550 -0.010 0.000 0.346 244 Y C -0.457 175.615 175.900 0.286 0.000 0.976 244 Y CA -0.933 57.247 58.100 0.132 0.000 1.044 244 Y CB 2.203 40.678 38.460 0.024 0.000 1.230 244 Y HN 0.715 nan 8.280 nan 0.000 0.455 245 Y N -0.970 119.435 120.300 0.175 0.000 2.283 245 Y HA 0.466 5.009 4.550 -0.013 0.000 0.329 245 Y C -1.322 174.622 175.900 0.074 0.000 1.181 245 Y CA -1.157 57.017 58.100 0.125 0.000 1.283 245 Y CB 0.228 38.725 38.460 0.063 0.000 1.186 245 Y HN 0.347 nan 8.280 nan 0.000 0.436 246 S N 6.228 121.966 115.700 0.064 0.000 2.494 246 S HA 0.256 4.719 4.470 -0.011 0.000 0.312 246 S C -2.436 172.204 174.600 0.067 0.000 1.121 246 S CA -1.001 57.211 58.200 0.020 0.000 1.068 246 S CB -0.082 63.130 63.200 0.020 0.000 1.141 246 S HN 0.443 nan 8.310 nan 0.000 0.527 247 P HA 0.006 nan 4.420 nan 0.000 0.257 247 P C 0.504 177.837 177.300 0.053 0.000 1.162 247 P CA 0.413 63.565 63.100 0.088 0.000 0.762 247 P CB 0.133 31.822 31.700 -0.018 0.000 0.753 248 G N 4.568 113.437 108.800 0.114 0.000 2.502 248 G HA2 0.441 4.394 3.960 -0.011 0.000 0.305 248 G HA3 0.441 4.394 3.960 -0.011 0.000 0.305 248 G C -2.547 172.400 174.900 0.079 0.000 1.190 248 G CA -1.684 43.465 45.100 0.083 0.000 0.933 248 G HN 0.320 nan 8.290 nan 0.000 0.503 249 P HA -0.122 nan 4.420 nan 0.000 0.258 249 P C 0.056 177.393 177.300 0.063 0.000 1.128 249 P CA 0.686 63.806 63.100 0.033 0.000 0.760 249 P CB 0.298 32.021 31.700 0.038 0.000 0.715 250 K N 2.804 123.214 120.400 0.016 0.000 2.355 250 K HA 0.067 4.380 4.320 -0.011 0.000 0.270 250 K C 0.646 177.287 176.600 0.069 0.000 1.003 250 K CA -0.213 56.108 56.287 0.058 0.000 0.957 250 K CB 0.368 32.861 32.500 -0.012 0.000 0.939 250 K HN 0.473 nan 8.250 nan 0.000 0.482 251 D N 1.551 122.007 120.400 0.093 0.000 2.442 251 D HA 0.010 4.643 4.640 -0.011 0.000 0.254 251 D C -0.720 175.610 176.300 0.050 0.000 1.069 251 D CA -0.620 53.417 54.000 0.062 0.000 1.017 251 D CB 0.678 41.513 40.800 0.059 0.000 1.172 251 D HN 0.457 nan 8.370 nan 0.000 0.561 252 E N 0.578 120.800 120.200 0.037 0.000 2.265 252 E HA 0.187 4.531 4.350 -0.011 0.000 0.272 252 E C -0.848 175.772 176.600 0.033 0.000 1.067 252 E CA 0.064 56.483 56.400 0.031 0.000 0.900 252 E CB 0.805 30.519 29.700 0.024 0.000 1.017 252 E HN 0.488 nan 8.360 nan 0.000 0.431 253 D N 3.028 123.448 120.400 0.034 0.000 2.100 253 D HA -0.075 4.559 4.640 -0.011 0.000 0.762 253 D C -0.648 175.673 176.300 0.036 0.000 0.361 253 D CA 0.706 54.726 54.000 0.032 0.000 1.030 253 D CB -0.668 40.150 40.800 0.030 0.000 2.257 253 D HN 0.499 nan 8.370 nan 0.000 0.340 254 E N 0.515 120.748 120.200 0.055 0.000 2.296 254 E HA 0.011 4.354 4.350 -0.011 0.000 0.306 254 E C -2.063 174.624 176.600 0.144 0.000 1.075 254 E CA 0.258 56.712 56.400 0.090 0.000 0.907 254 E CB -0.828 28.912 29.700 0.067 0.000 1.254 254 E HN 0.176 nan 8.360 nan 0.000 0.429 255 D N 1.121 121.617 120.400 0.160 0.000 2.696 255 D HA 0.468 5.101 4.640 -0.011 0.000 0.251 255 D C -0.996 175.415 176.300 0.186 0.000 1.188 255 D CA -0.256 53.798 54.000 0.089 0.000 0.876 255 D CB 0.703 41.505 40.800 0.004 0.000 1.334 255 D HN 0.239 nan 8.370 nan 0.000 0.540 256 Y N -0.364 119.932 120.300 -0.007 0.000 2.492 256 Y HA 0.589 5.132 4.550 -0.012 0.000 0.346 256 Y C -0.268 175.668 175.900 0.060 0.000 0.997 256 Y CA -1.826 56.280 58.100 0.010 0.000 1.025 256 Y CB 0.675 39.120 38.460 -0.025 0.000 1.263 256 Y HN 0.222 nan 8.280 nan 0.000 0.454 257 I N 0.893 121.559 120.570 0.160 0.000 2.436 257 I HA 0.397 4.560 4.170 -0.011 0.000 0.289 257 I C -0.634 175.559 176.117 0.126 0.000 1.083 257 I CA -0.459 60.947 61.300 0.175 0.000 1.372 257 I CB 0.587 38.689 38.000 0.170 0.000 1.408 257 I HN 0.446 nan 8.210 nan 0.000 0.516 258 V N 6.920 126.793 119.914 -0.067 0.000 2.267 258 V HA 0.118 4.232 4.120 -0.011 0.000 0.254 258 V C 0.460 176.623 176.094 0.116 0.000 1.144 258 V CA -0.553 61.630 62.300 -0.195 0.000 0.992 258 V CB -0.246 31.029 31.823 -0.914 0.000 1.199 258 V HN 0.907 nan 8.190 nan 0.000 0.493 259 D N 4.862 125.362 120.400 0.167 0.000 2.357 259 D HA 0.294 4.928 4.640 -0.011 0.000 0.242 259 D C -0.266 176.193 176.300 0.265 0.000 1.153 259 D CA 0.189 54.295 54.000 0.177 0.000 0.918 259 D CB 1.334 42.199 40.800 0.108 0.000 1.181 259 D HN 0.819 nan 8.370 nan 0.000 0.435 260 H N -3.283 115.916 119.070 0.214 0.000 2.951 260 H HA 0.277 4.827 4.556 -0.011 0.000 0.292 260 H C -1.158 174.291 175.328 0.202 0.000 1.412 260 H CA -0.617 55.566 56.048 0.226 0.000 1.206 260 H CB -0.007 29.896 29.762 0.236 0.000 1.862 260 H HN 0.355 nan 8.280 nan 0.000 0.502 261 T N 0.441 115.254 114.554 0.431 0.000 2.901 261 T HA 0.373 4.716 4.350 -0.011 0.000 0.301 261 T C 0.652 175.602 174.700 0.417 0.000 1.012 261 T CA -0.367 61.920 62.100 0.312 0.000 1.135 261 T CB 0.210 69.220 68.868 0.237 0.000 0.936 261 T HN 0.490 nan 8.240 nan 0.000 0.539 262 I N 2.120 122.877 120.570 0.312 0.000 3.626 262 I HA 0.321 4.485 4.170 -0.011 0.000 0.345 262 I C -0.334 176.006 176.117 0.371 0.000 1.502 262 I CA -0.337 61.211 61.300 0.414 0.000 1.135 262 I CB -0.658 37.527 38.000 0.308 0.000 1.456 262 I HN 0.499 nan 8.210 nan 0.000 0.460 263 I N 1.406 122.144 120.570 0.281 0.000 2.472 263 I HA 0.313 4.477 4.170 -0.011 0.000 0.290 263 I C 0.127 176.287 176.117 0.071 0.000 1.016 263 I CA -0.103 61.243 61.300 0.077 0.000 1.348 263 I CB 1.133 39.056 38.000 -0.128 0.000 1.417 263 I HN 0.247 nan 8.210 nan 0.000 0.521 264 M N 5.994 125.613 119.600 0.032 0.000 2.268 264 M HA 0.458 4.931 4.480 -0.011 0.000 0.344 264 M C -1.645 174.635 176.300 -0.033 0.000 1.106 264 M CA -0.452 54.945 55.300 0.161 0.000 1.010 264 M CB 0.981 33.734 32.600 0.256 0.000 1.649 264 M HN 0.357 nan 8.290 nan 0.000 0.443 265 Y N 4.082 124.599 120.300 0.362 0.000 2.360 265 Y HA 0.576 5.121 4.550 -0.008 0.000 0.337 265 Y C -0.655 175.415 175.900 0.284 0.000 1.039 265 Y CA -0.867 57.454 58.100 0.367 0.000 1.109 265 Y CB 1.298 39.982 38.460 0.374 0.000 1.201 265 Y HN 0.567 nan 8.280 nan 0.000 0.458 266 L N 4.945 126.374 121.223 0.344 0.000 2.322 266 L HA 0.699 5.033 4.340 -0.011 0.000 0.281 266 L C -1.500 175.435 176.870 0.108 0.000 1.014 266 L CA -0.423 54.544 54.840 0.212 0.000 0.815 266 L CB 0.717 42.894 42.059 0.196 0.000 1.247 266 L HN 0.450 nan 8.230 nan 0.000 0.421 267 I N 4.705 125.361 120.570 0.143 0.000 2.466 267 I HA 0.448 4.611 4.170 -0.011 0.000 0.289 267 I C 0.760 176.834 176.117 -0.071 0.000 1.026 267 I CA -0.393 60.959 61.300 0.087 0.000 1.078 267 I CB 1.130 39.232 38.000 0.169 0.000 1.249 267 I HN 0.751 nan 8.210 nan 0.000 0.429 268 G N 6.383 115.008 108.800 -0.292 0.000 2.651 268 G HA2 0.343 4.296 3.960 -0.011 0.000 0.260 268 G HA3 0.343 4.296 3.960 -0.011 0.000 0.260 268 G C -1.596 172.958 174.900 -0.576 0.000 1.216 268 G CA -0.741 43.889 45.100 -0.783 0.000 0.913 268 G HN 0.488 nan 8.290 nan 0.000 0.535 269 P HA -0.021 nan 4.420 nan 0.000 0.237 269 P C 0.457 177.676 177.300 -0.135 0.000 1.178 269 P CA 1.061 63.944 63.100 -0.362 0.000 0.766 269 P CB 0.218 31.705 31.700 -0.356 0.000 0.876 270 D N -1.244 119.086 120.400 -0.116 0.000 2.333 270 D HA 0.071 4.704 4.640 -0.011 0.000 0.208 270 D C 1.662 177.950 176.300 -0.020 0.000 0.984 270 D CA 1.009 54.993 54.000 -0.027 0.000 0.873 270 D CB -0.860 39.954 40.800 0.022 0.000 0.935 270 D HN 0.232 nan 8.370 nan 0.000 0.521 271 G N -0.297 108.484 108.800 -0.032 0.000 2.234 271 G HA2 -0.256 3.698 3.960 -0.011 0.000 0.235 271 G HA3 -0.256 3.698 3.960 -0.011 0.000 0.235 271 G C 0.009 174.942 174.900 0.055 0.000 0.997 271 G CA -0.048 45.065 45.100 0.022 0.000 0.623 271 G HN 0.304 nan 8.290 nan 0.000 0.514 272 E N 0.503 120.722 120.200 0.032 0.000 2.415 272 E HA 0.307 4.650 4.350 -0.011 0.000 0.263 272 E C 0.286 176.940 176.600 0.089 0.000 0.995 272 E CA -0.620 55.820 56.400 0.067 0.000 0.915 272 E CB 0.503 30.230 29.700 0.045 0.000 0.951 272 E HN 0.358 nan 8.360 nan 0.000 0.449 273 F N 3.397 123.381 119.950 0.056 0.000 2.578 273 F HA -0.025 4.493 4.527 -0.015 0.000 0.376 273 F C 0.486 176.328 175.800 0.070 0.000 1.085 273 F CA 0.429 58.489 58.000 0.100 0.000 1.260 273 F CB 0.312 39.364 39.000 0.086 0.000 1.095 273 F HN 0.407 nan 8.300 nan 0.000 0.573 274 L N 2.712 123.365 121.223 -0.951 0.000 2.641 274 L HA 0.291 4.625 4.340 -0.011 0.000 0.207 274 L C -0.368 175.919 176.870 -0.970 0.000 1.049 274 L CA 0.144 54.538 54.840 -0.744 0.000 0.866 274 L CB 0.279 42.022 42.059 -0.527 0.000 1.264 274 L HN 0.523 nan 8.230 nan 0.000 0.483 275 D N -1.835 117.890 120.400 -1.125 0.000 2.623 275 D HA 0.317 4.950 4.640 -0.011 0.000 0.241 275 D C -1.771 174.256 176.300 -0.455 0.000 1.241 275 D CA -0.245 53.309 54.000 -0.744 0.000 0.788 275 D CB 2.318 42.710 40.800 -0.680 0.000 1.413 275 D HN -0.067 nan 8.370 nan 0.000 0.429 276 Y N -0.849 119.161 120.300 -0.483 0.000 2.499 276 Y HA 0.775 5.319 4.550 -0.011 0.000 0.347 276 Y C -1.324 174.080 175.900 -0.828 0.000 0.987 276 Y CA -1.169 56.703 58.100 -0.380 0.000 1.044 276 Y CB 1.185 39.652 38.460 0.012 0.000 1.245 276 Y HN 0.090 nan 8.280 nan 0.000 0.461 277 F N 2.336 122.252 119.950 -0.057 0.000 2.564 277 F HA 0.587 5.108 4.527 -0.010 0.000 0.368 277 F C 0.924 176.734 175.800 0.017 0.000 1.127 277 F CA -1.060 56.878 58.000 -0.103 0.000 1.170 277 F CB 1.093 40.048 39.000 -0.076 0.000 1.397 277 F HN 1.044 nan 8.300 nan 0.000 0.493 278 G N 1.820 110.748 108.800 0.213 0.000 3.227 278 G HA2 -0.286 3.667 3.960 -0.011 0.000 0.235 278 G HA3 -0.286 3.667 3.960 -0.011 0.000 0.235 278 G C 0.916 175.911 174.900 0.158 0.000 0.739 278 G CA 0.152 45.371 45.100 0.197 0.000 1.073 278 G HN 0.733 nan 8.290 nan 0.000 0.352 279 Q N 0.692 120.574 119.800 0.138 0.000 2.123 279 Q HA -0.102 4.231 4.340 -0.011 0.000 0.199 279 Q C 2.444 178.483 176.000 0.065 0.000 0.966 279 Q CA 1.635 57.500 55.803 0.104 0.000 0.845 279 Q CB -0.109 28.692 28.738 0.105 0.000 0.907 279 Q HN 0.834 nan 8.270 nan 0.000 0.439 280 N N -0.015 118.725 118.700 0.067 0.000 2.396 280 N HA -0.040 4.693 4.740 -0.011 0.000 0.180 280 N C -0.129 175.404 175.510 0.038 0.000 1.028 280 N CA 0.013 53.090 53.050 0.046 0.000 0.893 280 N CB 0.176 38.692 38.487 0.048 0.000 0.967 280 N HN -0.012 nan 8.380 nan 0.000 0.440 281 K N 2.106 122.540 120.400 0.057 0.000 2.524 281 K HA -0.007 4.306 4.320 -0.011 0.000 0.279 281 K C 0.309 176.900 176.600 -0.015 0.000 0.993 281 K CA 0.409 56.719 56.287 0.038 0.000 1.030 281 K CB 0.882 33.444 32.500 0.103 0.000 0.891 281 K HN 0.232 nan 8.250 nan 0.000 0.488 282 R N 1.644 122.119 120.500 -0.042 0.000 2.797 282 R HA 0.055 4.388 4.340 -0.011 0.000 0.251 282 R C 1.434 177.671 176.300 -0.105 0.000 1.107 282 R CA -0.417 55.645 56.100 -0.063 0.000 1.084 282 R CB 0.785 31.057 30.300 -0.046 0.000 1.205 282 R HN 0.611 nan 8.270 nan 0.000 0.515 283 K N 0.679 121.016 120.400 -0.105 0.000 1.987 283 K HA -0.131 4.182 4.320 -0.011 0.000 0.216 283 K C 1.722 178.234 176.600 -0.146 0.000 1.051 283 K CA 2.416 58.624 56.287 -0.132 0.000 0.942 283 K CB -1.249 31.187 32.500 -0.106 0.000 0.722 283 K HN 0.720 nan 8.250 nan 0.000 0.444 284 G N 0.418 109.153 108.800 -0.108 0.000 2.597 284 G HA2 -0.371 3.583 3.960 -0.011 0.000 0.222 284 G HA3 -0.371 3.583 3.960 -0.011 0.000 0.222 284 G C 1.246 176.079 174.900 -0.111 0.000 1.135 284 G CA 1.610 46.651 45.100 -0.097 0.000 0.759 284 G HN 0.658 nan 8.290 nan 0.000 0.595 285 E N -0.251 119.881 120.200 -0.114 0.000 2.285 285 E HA 0.093 4.436 4.350 -0.011 0.000 0.194 285 E C 2.459 178.929 176.600 -0.215 0.000 0.997 285 E CA 0.266 56.602 56.400 -0.107 0.000 0.845 285 E CB -0.004 29.663 29.700 -0.056 0.000 0.782 285 E HN 0.580 nan 8.360 nan 0.000 0.491 286 I N 0.884 121.237 120.570 -0.360 0.000 2.206 286 I HA -0.157 4.006 4.170 -0.011 0.000 0.239 286 I C 2.537 178.373 176.117 -0.468 0.000 1.078 286 I CA 0.654 61.524 61.300 -0.718 0.000 1.367 286 I CB -0.490 37.031 38.000 -0.798 0.000 1.078 286 I HN 0.065 nan 8.210 nan 0.000 0.413 287 A N 1.448 124.091 122.820 -0.295 0.000 1.882 287 A HA -0.377 3.936 4.320 -0.011 0.000 0.220 287 A C 2.561 180.057 177.584 -0.147 0.000 1.253 287 A CA 3.082 55.004 52.037 -0.193 0.000 0.664 287 A CB -1.398 17.513 19.000 -0.149 0.000 0.838 287 A HN 0.486 nan 8.150 nan 0.000 0.460 288 A N -1.228 121.518 122.820 -0.124 0.000 1.906 288 A HA -0.317 3.996 4.320 -0.011 0.000 0.222 288 A C 2.569 180.118 177.584 -0.059 0.000 1.282 288 A CA 3.418 55.405 52.037 -0.083 0.000 0.675 288 A CB -1.352 17.609 19.000 -0.066 0.000 0.838 288 A HN 0.971 nan 8.150 nan 0.000 0.469 289 S N -1.222 114.454 115.700 -0.039 0.000 2.414 289 S HA 0.006 4.469 4.470 -0.011 0.000 0.227 289 S C 1.889 176.614 174.600 0.208 0.000 1.022 289 S CA 1.029 59.291 58.200 0.104 0.000 0.958 289 S CB -0.494 62.861 63.200 0.259 0.000 0.797 289 S HN 0.466 nan 8.310 nan 0.000 0.493 290 I N 1.531 122.144 120.570 0.072 0.000 2.233 290 I HA -0.070 4.093 4.170 -0.011 0.000 0.243 290 I C 2.889 178.948 176.117 -0.097 0.000 1.093 290 I CA 1.022 62.349 61.300 0.044 0.000 1.380 290 I CB -0.704 37.245 38.000 -0.084 0.000 1.067 290 I HN 0.366 nan 8.210 nan 0.000 0.413 291 A N 0.776 123.518 122.820 -0.131 0.000 1.948 291 A HA -0.236 4.078 4.320 -0.011 0.000 0.220 291 A C 2.344 179.865 177.584 -0.106 0.000 1.177 291 A CA 2.644 54.592 52.037 -0.149 0.000 0.636 291 A CB -1.161 17.768 19.000 -0.118 0.000 0.815 291 A HN 0.440 nan 8.150 nan 0.000 0.449 292 T N -1.043 113.472 114.554 -0.065 0.000 2.821 292 T HA -0.110 4.233 4.350 -0.011 0.000 0.267 292 T C 1.763 176.411 174.700 -0.087 0.000 1.046 292 T CA 1.295 63.351 62.100 -0.074 0.000 1.139 292 T CB -0.473 68.347 68.868 -0.079 0.000 0.871 292 T HN 0.623 nan 8.240 nan 0.000 0.454 293 H N 0.915 119.982 119.070 -0.005 0.000 2.387 293 H HA 0.087 4.636 4.556 -0.011 0.000 0.299 293 H C 2.226 177.570 175.328 0.027 0.000 1.090 293 H CA 1.199 57.287 56.048 0.067 0.000 1.332 293 H CB -0.191 29.662 29.762 0.151 0.000 1.386 293 H HN 0.390 nan 8.280 nan 0.000 0.516 294 M N -0.237 119.277 119.600 -0.143 0.000 2.394 294 M HA -0.090 4.383 4.480 -0.011 0.000 0.264 294 M C 2.184 178.490 176.300 0.009 0.000 1.073 294 M CA 0.975 56.094 55.300 -0.301 0.000 1.111 294 M CB 0.123 32.342 32.600 -0.635 0.000 1.401 294 M HN 0.087 nan 8.290 nan 0.000 0.448 295 R N 0.286 120.811 120.500 0.042 0.000 2.066 295 R HA 0.074 4.407 4.340 -0.011 0.000 0.224 295 R C -0.263 176.104 176.300 0.111 0.000 1.122 295 R CA 0.719 56.850 56.100 0.051 0.000 0.974 295 R CB -2.051 28.255 30.300 0.010 0.000 0.871 295 R HN 0.342 nan 8.270 nan 0.000 0.435 296 P HA -0.223 nan 4.420 nan 0.000 0.216 296 P C 0.529 177.957 177.300 0.215 0.000 0.997 296 P CA 0.560 63.751 63.100 0.153 0.000 0.967 296 P CB -0.597 31.215 31.700 0.186 0.000 0.588 297 Y N 0.000 120.381 120.300 0.135 0.000 2.660 297 Y HA 0.000 4.542 4.550 -0.014 0.000 0.201 297 Y CA 0.000 58.213 58.100 0.188 0.000 1.940 297 Y CB 0.000 38.674 38.460 0.357 0.000 1.050 297 Y HN 0.000 nan 8.280 nan 0.000 0.758