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 2g45_1_D DATA FIRST_RESID 173 DATA SEQUENCE VRQVSKHAFS LKQLDNPARI PPCGWKCSKC DMRENLWLNL TDGSILCGRR DATA SEQUENCE YFDGSGGNNH AVEHYRETGY PLAVKLGTIT PDGADVYSYD EDDMVLDPSL DATA SEQUENCE AEHLSHFGID MLKMQKT 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 173 V HA 0.000 nan 4.120 nan 0.000 0.244 173 V C 0.000 176.097 176.094 0.005 0.000 1.182 173 V CA 0.000 62.302 62.300 0.004 0.000 1.235 173 V CB 0.000 31.825 31.823 0.004 0.000 1.184 174 R N 1.518 122.022 120.500 0.006 0.000 2.441 174 R HA 0.576 4.916 4.340 -0.000 0.000 0.284 174 R C -0.407 175.898 176.300 0.008 0.000 1.070 174 R CA -0.077 56.028 56.100 0.008 0.000 1.047 174 R CB 0.777 31.083 30.300 0.009 0.000 1.016 174 R HN 0.491 nan 8.270 nan 0.000 0.477 175 Q N 0.953 120.758 119.800 0.009 0.000 2.226 175 Q HA 0.289 4.629 4.340 -0.000 0.000 0.256 175 Q C -0.465 175.543 176.000 0.013 0.000 0.962 175 Q CA -0.852 54.956 55.803 0.008 0.000 0.887 175 Q CB 2.205 30.945 28.738 0.003 0.000 1.282 175 Q HN 0.300 nan 8.270 nan 0.000 0.449 176 V N 1.929 121.852 119.914 0.015 0.000 2.599 176 V HA -0.038 4.082 4.120 -0.000 0.000 0.300 176 V C 0.531 176.637 176.094 0.021 0.000 1.034 176 V CA 0.265 62.579 62.300 0.024 0.000 1.115 176 V CB 1.191 33.032 31.823 0.031 0.000 0.934 176 V HN 0.776 nan 8.190 nan 0.000 0.485 177 S N 3.745 119.466 115.700 0.034 0.000 2.572 177 S HA 0.099 4.569 4.470 -0.000 0.000 0.279 177 S C 1.312 175.908 174.600 -0.007 0.000 1.341 177 S CA -0.222 57.997 58.200 0.031 0.000 1.043 177 S CB 0.511 63.766 63.200 0.090 0.000 0.887 177 S HN 0.884 nan 8.310 nan 0.000 0.516 178 K N 3.099 123.430 120.400 -0.114 0.000 2.442 178 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 178 K C 0.844 177.314 176.600 -0.217 0.000 1.042 178 K CA 1.327 57.496 56.287 -0.197 0.000 0.958 178 K CB -0.258 32.062 32.500 -0.300 0.000 0.766 178 K HN 0.717 nan 8.250 nan 0.000 0.474 179 H N 0.095 119.192 119.070 0.045 0.000 2.595 179 H HA 0.255 4.811 4.556 -0.000 0.000 0.265 179 H C 2.159 177.527 175.328 0.065 0.000 0.953 179 H CA 0.590 56.668 56.048 0.050 0.000 1.197 179 H CB 0.286 30.067 29.762 0.030 0.000 1.438 179 H HN 0.355 nan 8.280 nan 0.000 0.531 180 A N 1.598 124.516 122.820 0.164 0.000 1.881 180 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 180 A C 2.168 179.821 177.584 0.116 0.000 1.215 180 A CA 1.907 54.016 52.037 0.119 0.000 0.648 180 A CB -1.178 17.881 19.000 0.098 0.000 0.832 180 A HN 0.314 nan 8.150 nan 0.000 0.455 181 F N 0.861 120.826 119.950 0.025 0.000 2.134 181 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 181 F C 1.445 177.258 175.800 0.023 0.000 1.097 181 F CA 1.851 59.861 58.000 0.017 0.000 1.264 181 F CB 0.083 39.086 39.000 0.007 0.000 1.001 181 F HN 0.125 nan 8.300 nan 0.000 0.479 182 S N 0.848 116.716 115.700 0.280 0.000 2.525 182 S HA 0.239 4.709 4.470 -0.000 0.000 0.242 182 S C -0.424 174.245 174.600 0.116 0.000 1.164 182 S CA -0.493 57.821 58.200 0.190 0.000 1.154 182 S CB -0.183 63.144 63.200 0.213 0.000 0.875 182 S HN 0.123 nan 8.310 nan 0.000 0.482 183 L N 3.044 124.314 121.223 0.079 0.000 2.410 183 L HA 0.419 4.759 4.340 -0.000 0.000 0.273 183 L C 0.359 177.242 176.870 0.020 0.000 1.144 183 L CA 0.232 55.103 54.840 0.052 0.000 0.863 183 L CB -0.203 41.875 42.059 0.032 0.000 1.140 183 L HN 0.244 nan 8.230 nan 0.000 0.463 184 K N 5.502 125.911 120.400 0.015 0.000 2.262 184 K HA 0.323 4.643 4.320 -0.000 0.000 0.288 184 K C -0.101 176.493 176.600 -0.009 0.000 1.090 184 K CA -0.280 56.010 56.287 0.005 0.000 0.918 184 K CB -0.441 32.063 32.500 0.007 0.000 1.139 184 K HN 0.797 nan 8.250 nan 0.000 0.462 185 Q N 1.078 120.871 119.800 -0.011 0.000 2.230 185 Q HA 0.442 4.782 4.340 -0.000 0.000 0.248 185 Q C -0.205 175.787 176.000 -0.014 0.000 0.915 185 Q CA -0.771 55.023 55.803 -0.016 0.000 0.900 185 Q CB 1.461 30.187 28.738 -0.019 0.000 1.229 185 Q HN 0.648 nan 8.270 nan 0.000 0.439 186 L N 2.611 123.825 121.223 -0.014 0.000 2.490 186 L HA -0.079 4.261 4.340 -0.000 0.000 0.274 186 L C 1.013 177.876 176.870 -0.011 0.000 1.201 186 L CA -0.279 54.554 54.840 -0.012 0.000 0.869 186 L CB 0.223 42.274 42.059 -0.013 0.000 1.123 186 L HN 0.695 nan 8.230 nan 0.000 0.484 187 D N 1.682 122.077 120.400 -0.009 0.000 2.103 187 D HA -0.174 4.466 4.640 -0.000 0.000 0.190 187 D C 1.120 177.415 176.300 -0.009 0.000 0.997 187 D CA 2.019 56.014 54.000 -0.008 0.000 0.833 187 D CB -0.105 40.691 40.800 -0.006 0.000 0.961 187 D HN 0.740 nan 8.370 nan 0.000 0.447 188 N N 2.348 121.043 118.700 -0.008 0.000 2.949 188 N HA 0.264 5.004 4.740 -0.000 0.000 0.243 188 N C -2.387 173.117 175.510 -0.009 0.000 1.113 188 N CA -1.151 51.895 53.050 -0.008 0.000 0.980 188 N CB -0.013 38.470 38.487 -0.006 0.000 1.256 188 N HN 0.028 nan 8.380 nan 0.000 0.508 189 P HA 0.363 nan 4.420 nan 0.000 0.274 189 P C 0.001 177.294 177.300 -0.012 0.000 1.291 189 P CA 0.060 63.152 63.100 -0.012 0.000 0.815 189 P CB 0.671 32.362 31.700 -0.014 0.000 0.897 190 A N 3.727 126.540 122.820 -0.011 0.000 2.567 190 A HA 0.327 4.647 4.320 -0.000 0.000 0.240 190 A C 1.128 178.705 177.584 -0.012 0.000 1.053 190 A CA -0.001 52.030 52.037 -0.011 0.000 0.755 190 A CB -0.294 18.700 19.000 -0.010 0.000 0.978 190 A HN 0.806 nan 8.150 nan 0.000 0.507 191 R N 2.338 122.831 120.500 -0.011 0.000 2.486 191 R HA 0.237 4.577 4.340 -0.000 0.000 0.303 191 R C -0.165 176.126 176.300 -0.015 0.000 0.958 191 R CA 0.304 56.397 56.100 -0.012 0.000 1.077 191 R CB -0.844 29.450 30.300 -0.010 0.000 0.921 191 R HN 0.648 nan 8.270 nan 0.000 0.406 192 I N 5.463 126.022 120.570 -0.018 0.000 2.494 192 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 192 I C -1.616 174.487 176.117 -0.025 0.000 1.106 192 I CA -2.344 58.943 61.300 -0.022 0.000 1.369 192 I CB 1.155 39.139 38.000 -0.026 0.000 1.410 192 I HN 0.603 nan 8.210 nan 0.000 0.523 193 P HA -0.031 nan 4.420 nan 0.000 0.257 193 P C -2.141 175.137 177.300 -0.036 0.000 1.153 193 P CA -0.516 62.569 63.100 -0.025 0.000 0.762 193 P CB -0.479 31.207 31.700 -0.024 0.000 0.743 194 P HA -0.081 nan 4.420 nan 0.000 0.269 194 P C -0.102 177.153 177.300 -0.075 0.000 1.217 194 P CA -0.295 62.779 63.100 -0.043 0.000 0.783 194 P CB 0.601 32.288 31.700 -0.023 0.000 0.898 195 C N 1.476 120.709 119.300 -0.112 0.000 2.596 195 C HA 0.479 4.939 4.460 -0.000 0.000 0.414 195 C C 1.128 175.946 174.990 -0.286 0.000 1.396 195 C CA 1.184 60.076 59.018 -0.210 0.000 1.698 195 C CB -1.581 26.011 27.740 -0.247 0.000 2.572 195 C HN 0.796 nan 8.230 nan 0.000 0.604 196 G N 4.504 113.086 108.800 -0.363 0.000 2.975 196 G HA2 0.695 4.655 3.960 -0.000 0.000 0.291 196 G HA3 0.695 4.655 3.960 -0.000 0.000 0.291 196 G C -1.281 173.341 174.900 -0.463 0.000 1.334 196 G CA -0.379 44.541 45.100 -0.299 0.000 0.843 196 G HN 0.757 nan 8.290 nan 0.000 0.548 197 W N -0.906 120.384 121.300 -0.018 0.000 3.205 197 W HA 0.682 5.342 4.660 -0.000 0.000 0.336 197 W C -0.531 175.983 176.519 -0.008 0.000 1.171 197 W CA -0.597 56.739 57.345 -0.015 0.000 1.035 197 W CB 2.350 31.798 29.460 -0.020 0.000 1.500 197 W HN 0.470 nan 8.180 nan 0.000 0.602 198 K N 0.834 121.393 120.400 0.264 0.000 2.464 198 K HA 0.351 4.671 4.320 -0.000 0.000 0.253 198 K C -0.679 175.995 176.600 0.123 0.000 0.933 198 K CA -0.483 55.893 56.287 0.148 0.000 0.801 198 K CB 2.564 35.119 32.500 0.091 0.000 1.271 198 K HN 0.554 nan 8.250 nan 0.000 0.430 199 C N 3.132 122.495 119.300 0.105 0.000 2.597 199 C HA 0.019 4.479 4.460 -0.000 0.000 0.412 199 C C 1.868 176.881 174.990 0.038 0.000 1.348 199 C CA 0.690 59.760 59.018 0.086 0.000 1.769 199 C CB -0.420 27.404 27.740 0.139 0.000 2.641 199 C HN 0.898 nan 8.230 nan 0.000 0.612 200 S N 2.795 118.490 115.700 -0.007 0.000 2.561 200 S HA 0.036 4.506 4.470 -0.000 0.000 0.225 200 S C 1.115 175.656 174.600 -0.097 0.000 0.977 200 S CA 0.675 58.851 58.200 -0.040 0.000 0.926 200 S CB -0.231 62.936 63.200 -0.055 0.000 0.769 200 S HN 0.903 nan 8.310 nan 0.000 0.533 201 K N 0.220 120.520 120.400 -0.166 0.000 2.402 201 K HA 0.310 4.630 4.320 -0.000 0.000 0.204 201 K C 0.256 176.716 176.600 -0.234 0.000 1.056 201 K CA 0.267 56.349 56.287 -0.342 0.000 1.069 201 K CB 0.899 32.926 32.500 -0.788 0.000 0.888 201 K HN 0.679 nan 8.250 nan 0.000 0.546 202 C N -2.412 116.873 119.300 -0.025 0.000 3.266 202 C HA 0.380 4.840 4.460 -0.000 0.000 0.369 202 C C -0.410 174.623 174.990 0.071 0.000 1.580 202 C CA -0.844 58.224 59.018 0.084 0.000 1.165 202 C CB 0.754 28.645 27.740 0.253 0.000 1.835 202 C HN 0.111 nan 8.230 nan 0.000 0.433 203 D N 0.503 120.947 120.400 0.073 0.000 2.340 203 D HA 0.167 4.807 4.640 -0.000 0.000 0.217 203 D C 0.480 176.818 176.300 0.064 0.000 1.081 203 D CA 0.406 54.440 54.000 0.057 0.000 0.842 203 D CB 0.106 40.931 40.800 0.041 0.000 0.934 203 D HN 0.540 nan 8.370 nan 0.000 0.511 204 M N 0.319 119.969 119.600 0.083 0.000 2.248 204 M HA 0.091 4.571 4.480 -0.000 0.000 0.345 204 M C 1.235 177.586 176.300 0.085 0.000 1.243 204 M CA 0.721 56.070 55.300 0.081 0.000 1.090 204 M CB 1.059 33.715 32.600 0.094 0.000 1.683 204 M HN -0.263 nan 8.290 nan 0.000 0.450 205 R N 0.973 121.518 120.500 0.075 0.000 2.509 205 R HA 0.226 4.566 4.340 -0.000 0.000 0.297 205 R C -0.302 176.046 176.300 0.081 0.000 0.951 205 R CA -0.060 56.090 56.100 0.083 0.000 1.103 205 R CB 0.762 31.097 30.300 0.058 0.000 1.283 205 R HN 0.572 nan 8.270 nan 0.000 0.534 206 E N 0.231 120.472 120.200 0.069 0.000 2.378 206 E HA 0.213 4.563 4.350 -0.000 0.000 0.265 206 E C -0.755 175.879 176.600 0.056 0.000 0.932 206 E CA -0.762 55.669 56.400 0.052 0.000 0.795 206 E CB 0.923 30.651 29.700 0.047 0.000 1.296 206 E HN -0.088 nan 8.360 nan 0.000 0.438 207 N N 0.867 119.582 118.700 0.026 0.000 2.688 207 N HA -0.188 4.552 4.740 -0.000 0.000 0.258 207 N C -1.692 173.874 175.510 0.094 0.000 1.016 207 N CA 0.622 53.714 53.050 0.069 0.000 0.747 207 N CB -1.059 37.530 38.487 0.171 0.000 0.895 207 N HN 0.404 nan 8.380 nan 0.000 0.543 208 L N 0.029 121.192 121.223 -0.100 0.000 2.325 208 L HA 0.597 4.937 4.340 -0.000 0.000 0.278 208 L C -0.229 176.463 176.870 -0.296 0.000 1.023 208 L CA -0.843 53.978 54.840 -0.032 0.000 0.811 208 L CB 0.990 43.042 42.059 -0.011 0.000 1.249 208 L HN 0.123 nan 8.230 nan 0.000 0.431 209 W N 3.828 125.120 121.300 -0.012 0.000 2.683 209 W HA 0.546 5.206 4.660 -0.000 0.000 0.329 209 W C -0.676 175.821 176.519 -0.037 0.000 1.037 209 W CA -0.352 56.988 57.345 -0.008 0.000 1.232 209 W CB 1.478 30.976 29.460 0.062 0.000 1.390 209 W HN 0.211 nan 8.180 nan 0.000 0.465 210 L N 4.667 125.927 121.223 0.063 0.000 2.264 210 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 210 L C 0.294 177.199 176.870 0.057 0.000 1.044 210 L CA -0.345 54.464 54.840 -0.052 0.000 0.807 210 L CB 0.407 42.332 42.059 -0.224 0.000 1.192 210 L HN 0.380 nan 8.230 nan 0.000 0.425 211 N N 4.915 123.662 118.700 0.078 0.000 2.442 211 N HA 0.082 4.822 4.740 -0.000 0.000 0.265 211 N C 0.859 176.407 175.510 0.063 0.000 1.138 211 N CA -0.051 53.103 53.050 0.174 0.000 0.956 211 N CB 1.214 39.892 38.487 0.318 0.000 1.067 211 N HN 0.779 nan 8.380 nan 0.000 0.474 212 L N 2.520 123.808 121.223 0.107 0.000 2.450 212 L HA -0.111 4.229 4.340 -0.000 0.000 0.224 212 L C 1.742 178.705 176.870 0.155 0.000 1.149 212 L CA 0.786 55.712 54.840 0.143 0.000 0.816 212 L CB -0.235 41.843 42.059 0.031 0.000 0.932 212 L HN 0.537 nan 8.230 nan 0.000 0.449 213 T N -0.890 113.690 114.554 0.042 0.000 2.939 213 T HA -0.055 4.295 4.350 -0.000 0.000 0.254 213 T C 1.152 175.844 174.700 -0.014 0.000 1.041 213 T CA 1.316 63.324 62.100 -0.153 0.000 1.142 213 T CB 0.033 68.531 68.868 -0.616 0.000 0.874 213 T HN 0.492 nan 8.240 nan 0.000 0.452 214 D N -0.756 119.691 120.400 0.078 0.000 2.520 214 D HA 0.266 4.906 4.640 -0.000 0.000 0.223 214 D C 1.378 177.655 176.300 -0.038 0.000 1.186 214 D CA 0.532 54.628 54.000 0.159 0.000 0.821 214 D CB -0.393 40.562 40.800 0.258 0.000 1.072 214 D HN 0.362 nan 8.370 nan 0.000 0.518 215 G N 0.997 109.490 108.800 -0.511 0.000 2.189 215 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 215 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 215 G C 0.467 175.120 174.900 -0.411 0.000 0.975 215 G CA 0.590 45.090 45.100 -1.000 0.000 0.644 215 G HN 0.915 nan 8.290 nan 0.000 0.537 216 S N -0.347 115.244 115.700 -0.182 0.000 2.558 216 S HA 0.533 5.003 4.470 -0.000 0.000 0.288 216 S C 0.280 174.793 174.600 -0.146 0.000 1.318 216 S CA -0.131 57.976 58.200 -0.155 0.000 1.056 216 S CB 1.320 64.383 63.200 -0.228 0.000 0.853 216 S HN 0.628 nan 8.310 nan 0.000 0.505 217 I N 2.982 123.472 120.570 -0.133 0.000 2.390 217 I HA 0.410 4.580 4.170 -0.000 0.000 0.283 217 I C -0.669 175.435 176.117 -0.020 0.000 1.016 217 I CA -0.455 60.786 61.300 -0.098 0.000 1.151 217 I CB 0.791 38.702 38.000 -0.148 0.000 1.293 217 I HN 0.526 nan 8.210 nan 0.000 0.458 218 L N 5.513 126.774 121.223 0.064 0.000 2.393 218 L HA 0.570 4.910 4.340 -0.000 0.000 0.260 218 L C -0.037 176.974 176.870 0.234 0.000 1.002 218 L CA -0.933 53.983 54.840 0.127 0.000 0.818 218 L CB 2.209 44.331 42.059 0.105 0.000 1.369 218 L HN 0.634 nan 8.230 nan 0.000 0.412 219 C N -0.347 119.096 119.300 0.238 0.000 2.656 219 C HA 0.673 5.133 4.460 -0.000 0.000 0.391 219 C C 1.183 176.306 174.990 0.222 0.000 1.300 219 C CA -0.618 58.544 59.018 0.241 0.000 2.302 219 C CB -0.191 27.645 27.740 0.160 0.000 2.655 219 C HN 0.883 nan 8.230 nan 0.000 0.656 220 G N 1.311 110.277 108.800 0.277 0.000 2.684 220 G HA2 0.426 4.386 3.960 -0.000 0.000 0.255 220 G HA3 0.426 4.386 3.960 -0.000 0.000 0.255 220 G C 0.135 174.961 174.900 -0.122 0.000 1.219 220 G CA -0.845 44.290 45.100 0.059 0.000 0.901 220 G HN 1.205 nan 8.290 nan 0.000 0.548 221 R N -0.731 119.595 120.500 -0.289 0.000 2.679 221 R HA 0.279 4.619 4.340 -0.000 0.000 0.268 221 R C 0.003 176.041 176.300 -0.437 0.000 1.044 221 R CA -0.474 55.408 56.100 -0.364 0.000 1.105 221 R CB 0.482 30.500 30.300 -0.470 0.000 0.989 221 R HN 0.346 nan 8.270 nan 0.000 0.447 222 R N 2.388 122.687 120.500 -0.335 0.000 2.297 222 R HA 0.185 4.525 4.340 -0.000 0.000 0.308 222 R C -1.302 174.833 176.300 -0.276 0.000 1.029 222 R CA -0.249 55.706 56.100 -0.242 0.000 0.929 222 R CB 0.357 30.570 30.300 -0.145 0.000 1.046 222 R HN 0.615 nan 8.270 nan 0.000 0.461 223 Y N 3.278 123.583 120.300 0.008 0.000 2.326 223 Y HA 0.147 4.697 4.550 -0.000 0.000 0.324 223 Y C 1.125 177.075 175.900 0.083 0.000 1.291 223 Y CA -0.503 57.627 58.100 0.051 0.000 1.348 223 Y CB 0.366 38.855 38.460 0.048 0.000 1.294 223 Y HN 0.667 nan 8.280 nan 0.000 0.525 224 F N 1.855 121.909 119.950 0.173 0.000 2.192 224 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 224 F C 1.889 177.729 175.800 0.066 0.000 1.079 224 F CA 2.046 60.097 58.000 0.085 0.000 1.303 224 F CB -0.051 38.992 39.000 0.071 0.000 1.024 224 F HN 0.650 nan 8.300 nan 0.000 0.494 225 D N -1.267 119.222 120.400 0.148 0.000 2.328 225 D HA 0.150 4.790 4.640 -0.000 0.000 0.226 225 D C 1.818 178.120 176.300 0.003 0.000 1.066 225 D CA 0.839 54.861 54.000 0.038 0.000 0.861 225 D CB -0.326 40.530 40.800 0.094 0.000 0.912 225 D HN 0.407 nan 8.370 nan 0.000 0.521 226 G N 0.273 109.080 108.800 0.011 0.000 2.217 226 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.246 226 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.246 226 G C 0.550 175.483 174.900 0.055 0.000 0.990 226 G CA 0.448 45.551 45.100 0.005 0.000 0.627 226 G HN 0.774 nan 8.290 nan 0.000 0.522 227 S N 0.034 115.805 115.700 0.118 0.000 2.641 227 S HA 0.801 5.271 4.470 -0.000 0.000 0.261 227 S C 1.256 175.998 174.600 0.236 0.000 1.257 227 S CA 0.883 59.174 58.200 0.151 0.000 0.983 227 S CB 1.609 64.890 63.200 0.134 0.000 0.990 227 S HN 2.508 nan 8.310 nan 0.000 0.572 228 G N -0.445 108.503 108.800 0.246 0.000 2.587 228 G HA2 0.293 4.253 3.960 -0.000 0.000 0.212 228 G HA3 0.293 4.253 3.960 -0.000 0.000 0.212 228 G C 0.124 175.063 174.900 0.065 0.000 1.327 228 G CA -0.090 45.128 45.100 0.197 0.000 0.898 228 G HN 1.510 nan 8.290 nan 0.000 0.551 229 G N -1.272 107.526 108.800 -0.004 0.000 2.695 229 G HA2 0.517 4.477 3.960 -0.000 0.000 0.213 229 G HA3 0.517 4.477 3.960 -0.000 0.000 0.213 229 G C 0.541 175.392 174.900 -0.082 0.000 1.406 229 G CA 0.316 45.412 45.100 -0.006 0.000 1.049 229 G HN 0.904 nan 8.290 nan 0.000 0.573 230 N N -0.056 118.563 118.700 -0.136 0.000 2.273 230 N HA 0.096 4.836 4.740 -0.000 0.000 0.231 230 N C 0.337 175.553 175.510 -0.490 0.000 1.134 230 N CA -0.120 52.754 53.050 -0.292 0.000 0.856 230 N CB 0.276 38.582 38.487 -0.301 0.000 1.068 230 N HN 0.445 nan 8.380 nan 0.000 0.510 231 N N -0.091 118.429 118.700 -0.300 0.000 2.778 231 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 231 N C 0.228 175.633 175.510 -0.175 0.000 1.069 231 N CA 0.862 53.771 53.050 -0.235 0.000 0.831 231 N CB -1.262 37.105 38.487 -0.200 0.000 1.142 231 N HN 0.583 nan 8.380 nan 0.000 0.573 232 H N -1.600 117.468 119.070 -0.003 0.000 2.395 232 H HA 0.184 4.740 4.556 -0.000 0.000 0.299 232 H C 1.966 177.309 175.328 0.025 0.000 1.070 232 H CA 1.318 57.370 56.048 0.007 0.000 1.356 232 H CB 0.096 29.863 29.762 0.008 0.000 1.401 232 H HN 0.416 nan 8.280 nan 0.000 0.524 233 A N 0.517 123.425 122.820 0.148 0.000 1.877 233 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 233 A C 2.475 180.063 177.584 0.007 0.000 1.186 233 A CA 1.547 53.674 52.037 0.150 0.000 0.620 233 A CB -0.974 18.150 19.000 0.206 0.000 0.822 233 A HN 0.316 nan 8.150 nan 0.000 0.443 234 V N 0.324 120.194 119.914 -0.073 0.000 2.427 234 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 234 V C 2.190 178.204 176.094 -0.134 0.000 1.051 234 V CA 2.603 64.758 62.300 -0.240 0.000 1.048 234 V CB -0.603 31.181 31.823 -0.064 0.000 0.666 234 V HN 0.712 nan 8.190 nan 0.000 0.456 235 E N -0.985 119.192 120.200 -0.039 0.000 2.150 235 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 235 E C 2.056 178.641 176.600 -0.024 0.000 0.985 235 E CA 1.272 57.660 56.400 -0.020 0.000 0.814 235 E CB -0.183 29.539 29.700 0.036 0.000 0.752 235 E HN 0.792 nan 8.360 nan 0.000 0.466 236 H N 0.017 119.033 119.070 -0.091 0.000 2.357 236 H HA -0.184 4.372 4.556 -0.000 0.000 0.301 236 H C 1.862 177.081 175.328 -0.182 0.000 1.082 236 H CA 1.728 57.715 56.048 -0.102 0.000 1.342 236 H CB -0.295 29.450 29.762 -0.030 0.000 1.389 236 H HN 0.235 nan 8.280 nan 0.000 0.511 237 Y N 1.367 121.430 120.300 -0.395 0.000 2.128 237 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 237 Y C 2.440 178.112 175.900 -0.381 0.000 1.154 237 Y CA 1.954 59.752 58.100 -0.504 0.000 1.149 237 Y CB -0.381 37.535 38.460 -0.907 0.000 0.976 237 Y HN 0.068 nan 8.280 nan 0.000 0.505 238 R N -0.219 119.950 120.500 -0.552 0.000 2.117 238 R HA -0.219 4.121 4.340 -0.000 0.000 0.243 238 R C 2.153 178.178 176.300 -0.459 0.000 1.143 238 R CA 1.759 57.545 56.100 -0.523 0.000 0.968 238 R CB -0.319 29.844 30.300 -0.229 0.000 0.863 238 R HN 0.329 nan 8.270 nan 0.000 0.444 239 E N -0.307 119.661 120.200 -0.388 0.000 2.158 239 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 239 E C 1.721 178.050 176.600 -0.452 0.000 0.982 239 E CA 1.710 57.910 56.400 -0.334 0.000 0.823 239 E CB 0.191 29.757 29.700 -0.223 0.000 0.766 239 E HN 0.415 nan 8.360 nan 0.000 0.468 240 T N -4.875 109.273 114.554 -0.675 0.000 3.042 240 T HA 0.319 4.669 4.350 -0.000 0.000 0.245 240 T C 1.680 175.911 174.700 -0.781 0.000 1.029 240 T CA 0.612 62.161 62.100 -0.918 0.000 1.120 240 T CB 0.323 68.194 68.868 -1.661 0.000 0.917 240 T HN 0.251 nan 8.240 nan 0.000 0.467 241 G N 0.809 109.205 108.800 -0.674 0.000 2.175 241 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 241 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 241 G C -0.220 174.736 174.900 0.093 0.000 0.982 241 G CA -0.068 44.792 45.100 -0.400 0.000 0.641 241 G HN 0.562 nan 8.290 nan 0.000 0.527 242 Y N 1.465 121.785 120.300 0.034 0.000 2.697 242 Y HA 0.255 4.805 4.550 -0.000 0.000 0.349 242 Y C -0.178 175.916 175.900 0.324 0.000 1.120 242 Y CA -2.061 56.116 58.100 0.129 0.000 1.468 242 Y CB 0.286 38.785 38.460 0.065 0.000 1.182 242 Y HN 0.140 nan 8.280 nan 0.000 0.525 243 P HA -0.122 nan 4.420 nan 0.000 0.217 243 P C -0.029 177.361 177.300 0.150 0.000 1.150 243 P CA 1.257 64.511 63.100 0.257 0.000 0.832 243 P CB 0.837 32.622 31.700 0.142 0.000 0.787 244 L N -0.279 121.026 121.223 0.137 0.000 2.325 244 L HA 0.703 5.042 4.340 -0.000 0.000 0.278 244 L C 0.070 177.041 176.870 0.169 0.000 1.023 244 L CA -1.023 53.860 54.840 0.072 0.000 0.811 244 L CB 1.755 43.823 42.059 0.016 0.000 1.249 244 L HN -0.091 nan 8.230 nan 0.000 0.431 245 A N 2.637 125.562 122.820 0.175 0.000 2.488 245 A HA 0.658 4.978 4.320 -0.000 0.000 0.298 245 A C -1.459 176.347 177.584 0.370 0.000 1.044 245 A CA -0.477 51.740 52.037 0.300 0.000 0.693 245 A CB 2.136 21.400 19.000 0.441 0.000 1.272 245 A HN 0.422 nan 8.150 nan 0.000 0.402 246 V N 2.276 122.346 119.914 0.259 0.000 2.483 246 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 246 V C 0.154 176.187 176.094 -0.101 0.000 1.035 246 V CA -0.751 61.630 62.300 0.135 0.000 0.896 246 V CB 1.493 33.341 31.823 0.042 0.000 0.986 246 V HN 0.901 nan 8.190 nan 0.000 0.447 247 K N 6.492 126.604 120.400 -0.480 0.000 2.349 247 K HA 0.357 4.677 4.320 -0.000 0.000 0.289 247 K C -0.377 175.901 176.600 -0.536 0.000 1.064 247 K CA -0.384 55.271 56.287 -1.054 0.000 0.947 247 K CB 0.290 31.918 32.500 -1.454 0.000 1.007 247 K HN 0.741 nan 8.250 nan 0.000 0.478 248 L N 3.470 124.414 121.223 -0.466 0.000 2.514 248 L HA 0.008 4.348 4.340 -0.000 0.000 0.280 248 L C 1.462 178.231 176.870 -0.169 0.000 1.223 248 L CA 1.042 55.704 54.840 -0.296 0.000 0.864 248 L CB 0.353 42.223 42.059 -0.315 0.000 1.118 248 L HN 1.138 nan 8.230 nan 0.000 0.494 249 G N 1.102 109.872 108.800 -0.049 0.000 2.175 249 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 249 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 249 G C 0.678 175.554 174.900 -0.041 0.000 0.982 249 G CA 0.521 45.619 45.100 -0.003 0.000 0.641 249 G HN 0.761 nan 8.290 nan 0.000 0.527 250 T N -1.412 113.091 114.554 -0.084 0.000 3.044 250 T HA 0.578 4.928 4.350 -0.000 0.000 0.260 250 T C 0.931 175.608 174.700 -0.038 0.000 1.019 250 T CA 0.062 62.120 62.100 -0.069 0.000 0.921 250 T CB 0.152 68.954 68.868 -0.110 0.000 1.053 250 T HN 0.458 nan 8.240 nan 0.000 0.533 251 I N 3.956 124.509 120.570 -0.028 0.000 2.396 251 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 251 I C 0.805 176.929 176.117 0.013 0.000 1.056 251 I CA -0.351 60.946 61.300 -0.005 0.000 1.365 251 I CB 0.785 38.785 38.000 0.000 0.000 1.407 251 I HN 0.317 nan 8.210 nan 0.000 0.509 252 T N 2.663 117.225 114.554 0.013 0.000 2.858 252 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 252 T C -2.334 172.377 174.700 0.017 0.000 1.052 252 T CA -1.871 60.239 62.100 0.016 0.000 1.009 252 T CB 1.948 70.823 68.868 0.012 0.000 1.241 252 T HN 0.152 nan 8.240 nan 0.000 0.542 253 P HA 0.066 nan 4.420 nan 0.000 0.221 253 P C 0.728 178.035 177.300 0.011 0.000 1.150 253 P CA 0.750 63.859 63.100 0.014 0.000 0.800 253 P CB 0.056 31.764 31.700 0.013 0.000 0.787 254 D N -1.356 119.051 120.400 0.011 0.000 2.323 254 D HA 0.134 4.774 4.640 -0.000 0.000 0.209 254 D C 1.425 177.732 176.300 0.011 0.000 0.973 254 D CA 1.051 55.057 54.000 0.009 0.000 0.874 254 D CB 0.492 41.297 40.800 0.009 0.000 0.930 254 D HN 0.189 nan 8.370 nan 0.000 0.521 255 G N -0.190 108.618 108.800 0.014 0.000 2.398 255 G HA2 0.484 4.444 3.960 -0.000 0.000 0.251 255 G HA3 0.484 4.444 3.960 -0.000 0.000 0.251 255 G C -1.703 173.207 174.900 0.016 0.000 1.277 255 G CA -0.011 45.099 45.100 0.017 0.000 0.927 255 G HN 0.454 nan 8.290 nan 0.000 0.477 256 A N -1.319 121.512 122.820 0.019 0.000 2.452 256 A HA 0.598 4.918 4.320 -0.000 0.000 0.294 256 A C -2.253 175.344 177.584 0.022 0.000 1.010 256 A CA -0.350 51.691 52.037 0.008 0.000 0.613 256 A CB 0.724 19.724 19.000 -0.000 0.000 1.363 256 A HN 0.673 nan 8.150 nan 0.000 0.463 257 D N 1.180 121.583 120.400 0.006 0.000 2.316 257 D HA 0.469 5.109 4.640 -0.000 0.000 0.245 257 D C -0.632 175.743 176.300 0.125 0.000 1.171 257 D CA 0.417 54.452 54.000 0.059 0.000 0.856 257 D CB 1.387 42.208 40.800 0.035 0.000 1.090 257 D HN 0.327 nan 8.370 nan 0.000 0.476 258 V N 3.563 123.580 119.914 0.172 0.000 2.540 258 V HA 0.263 4.383 4.120 -0.000 0.000 0.302 258 V C -0.651 175.579 176.094 0.226 0.000 1.035 258 V CA -0.957 61.466 62.300 0.205 0.000 0.873 258 V CB 1.591 33.480 31.823 0.111 0.000 0.992 258 V HN 0.377 nan 8.190 nan 0.000 0.428 259 Y N 2.863 123.211 120.300 0.080 0.000 2.446 259 Y HA 0.661 5.211 4.550 -0.000 0.000 0.338 259 Y C 0.229 175.939 175.900 -0.317 0.000 1.055 259 Y CA -0.538 57.454 58.100 -0.179 0.000 1.101 259 Y CB 2.174 40.349 38.460 -0.476 0.000 1.221 259 Y HN 0.588 nan 8.280 nan 0.000 0.460 260 S N 5.217 120.212 115.700 -1.175 0.000 2.594 260 S HA 0.269 4.739 4.470 -0.000 0.000 0.322 260 S C -0.050 173.822 174.600 -1.214 0.000 1.085 260 S CA -0.504 57.173 58.200 -0.872 0.000 1.116 260 S CB 0.016 62.928 63.200 -0.479 0.000 0.979 260 S HN 0.717 nan 8.310 nan 0.000 0.465 261 Y N 2.670 122.498 120.300 -0.786 0.000 2.274 261 Y HA -0.087 4.463 4.550 -0.000 0.000 0.290 261 Y C 2.375 177.900 175.900 -0.626 0.000 1.145 261 Y CA 1.366 58.983 58.100 -0.805 0.000 1.203 261 Y CB -0.117 37.394 38.460 -1.582 0.000 0.984 261 Y HN 0.655 nan 8.280 nan 0.000 0.533 262 D N 0.487 120.701 120.400 -0.309 0.000 2.097 262 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 262 D C 1.035 177.270 176.300 -0.107 0.000 0.984 262 D CA 1.411 55.358 54.000 -0.089 0.000 0.826 262 D CB 0.126 40.920 40.800 -0.011 0.000 0.973 262 D HN 0.496 nan 8.370 nan 0.000 0.460 263 E N 0.147 120.232 120.200 -0.191 0.000 2.479 263 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 263 E C -0.171 176.320 176.600 -0.181 0.000 1.049 263 E CA 0.022 56.329 56.400 -0.154 0.000 0.870 263 E CB 0.244 29.856 29.700 -0.147 0.000 0.944 263 E HN 0.112 nan 8.360 nan 0.000 0.492 264 D N 1.640 121.869 120.400 -0.285 0.000 2.803 264 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 264 D C -1.232 174.993 176.300 -0.126 0.000 1.182 264 D CA 0.949 54.834 54.000 -0.191 0.000 0.726 264 D CB -0.767 40.026 40.800 -0.013 0.000 0.987 264 D HN 0.172 nan 8.370 nan 0.000 0.412 265 D N 0.067 120.274 120.400 -0.322 0.000 2.798 265 D HA 0.129 4.769 4.640 -0.000 0.000 0.265 265 D C -0.243 175.991 176.300 -0.110 0.000 1.223 265 D CA -0.656 53.299 54.000 -0.076 0.000 0.743 265 D CB 0.615 41.377 40.800 -0.063 0.000 1.276 265 D HN -0.043 nan 8.370 nan 0.000 0.421 266 M N 1.517 121.163 119.600 0.077 0.000 2.200 266 M HA 0.316 4.796 4.480 -0.000 0.000 0.355 266 M C 0.317 176.625 176.300 0.014 0.000 1.283 266 M CA -0.344 55.017 55.300 0.102 0.000 1.124 266 M CB 0.270 32.952 32.600 0.136 0.000 1.625 266 M HN 0.313 nan 8.290 nan 0.000 0.463 267 V N 2.063 121.977 119.914 -0.001 0.000 3.158 267 V HA 0.728 4.848 4.120 -0.000 0.000 0.311 267 V C -0.738 175.365 176.094 0.016 0.000 1.181 267 V CA -1.201 61.090 62.300 -0.014 0.000 1.054 267 V CB 2.306 34.095 31.823 -0.057 0.000 1.085 267 V HN 0.731 nan 8.190 nan 0.000 0.446 268 L N 1.051 122.282 121.223 0.013 0.000 2.334 268 L HA 0.721 5.061 4.340 -0.000 0.000 0.272 268 L C -1.061 175.828 176.870 0.032 0.000 1.020 268 L CA -0.285 54.570 54.840 0.025 0.000 0.812 268 L CB 1.680 43.750 42.059 0.018 0.000 1.264 268 L HN 0.839 nan 8.230 nan 0.000 0.439 269 D N 1.884 122.311 120.400 0.046 0.000 2.389 269 D HA 0.319 4.959 4.640 -0.000 0.000 0.256 269 D C -1.988 174.332 176.300 0.032 0.000 1.239 269 D CA -1.740 52.301 54.000 0.067 0.000 0.925 269 D CB 1.945 42.824 40.800 0.131 0.000 1.145 269 D HN 0.094 nan 8.370 nan 0.000 0.542 270 P HA -0.036 nan 4.420 nan 0.000 0.219 270 P C 0.577 177.839 177.300 -0.065 0.000 1.146 270 P CA 0.709 63.798 63.100 -0.019 0.000 0.808 270 P CB 0.414 32.104 31.700 -0.017 0.000 0.779 271 S N -1.267 114.359 115.700 -0.123 0.000 2.597 271 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 271 S C 1.388 175.760 174.600 -0.381 0.000 0.955 271 S CA -0.334 57.674 58.200 -0.320 0.000 0.933 271 S CB -0.637 62.230 63.200 -0.555 0.000 0.788 271 S HN 0.019 nan 8.310 nan 0.000 0.488 272 L N 2.922 124.086 121.223 -0.097 0.000 2.021 272 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 272 L C 2.369 179.245 176.870 0.009 0.000 1.074 272 L CA 2.223 57.084 54.840 0.035 0.000 0.760 272 L CB -1.125 40.970 42.059 0.060 0.000 0.889 272 L HN 0.335 nan 8.230 nan 0.000 0.433 273 A N -0.871 121.932 122.820 -0.029 0.000 1.892 273 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 273 A C 2.359 179.931 177.584 -0.019 0.000 1.188 273 A CA 2.158 54.188 52.037 -0.012 0.000 0.631 273 A CB -0.881 18.106 19.000 -0.022 0.000 0.822 273 A HN 0.674 nan 8.150 nan 0.000 0.447 274 E N -1.130 119.013 120.200 -0.095 0.000 2.106 274 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 274 E C 1.770 178.364 176.600 -0.010 0.000 0.984 274 E CA 1.202 57.549 56.400 -0.089 0.000 0.806 274 E CB -0.249 29.349 29.700 -0.170 0.000 0.750 274 E HN 0.868 nan 8.360 nan 0.000 0.458 275 H N -0.051 119.024 119.070 0.009 0.000 2.357 275 H HA -0.051 4.505 4.556 -0.000 0.000 0.301 275 H C 2.234 177.624 175.328 0.104 0.000 1.082 275 H CA 1.126 57.183 56.048 0.016 0.000 1.342 275 H CB 0.165 29.952 29.762 0.041 0.000 1.389 275 H HN 0.168 nan 8.280 nan 0.000 0.511 276 L N -0.420 120.947 121.223 0.241 0.000 2.156 276 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 276 L C 2.623 179.610 176.870 0.195 0.000 1.095 276 L CA 0.708 55.695 54.840 0.245 0.000 0.770 276 L CB -0.234 41.917 42.059 0.152 0.000 0.914 276 L HN 0.219 nan 8.230 nan 0.000 0.439 277 S N -0.932 114.834 115.700 0.109 0.000 2.423 277 S HA -0.244 4.226 4.470 -0.000 0.000 0.231 277 S C 1.962 176.566 174.600 0.007 0.000 1.014 277 S CA 0.937 59.173 58.200 0.060 0.000 0.965 277 S CB -0.305 62.913 63.200 0.030 0.000 0.785 277 S HN 0.554 nan 8.310 nan 0.000 0.495 278 H N -0.446 118.521 119.070 -0.173 0.000 2.518 278 H HA 0.008 4.564 4.556 -0.000 0.000 0.292 278 H C 0.293 175.283 175.328 -0.562 0.000 1.068 278 H CA 1.668 57.464 56.048 -0.420 0.000 1.275 278 H CB -0.134 29.240 29.762 -0.648 0.000 1.375 278 H HN 0.499 nan 8.280 nan 0.000 0.563 279 F N -1.179 118.806 119.950 0.059 0.000 2.735 279 F HA 0.334 4.861 4.527 -0.000 0.000 0.304 279 F C 1.482 177.292 175.800 0.017 0.000 1.119 279 F CA 0.208 58.217 58.000 0.014 0.000 1.280 279 F CB 0.646 39.677 39.000 0.051 0.000 0.994 279 F HN 0.198 nan 8.300 nan 0.000 0.520 280 G N 1.614 110.480 108.800 0.109 0.000 2.246 280 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 280 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 280 G C -0.102 174.872 174.900 0.123 0.000 1.055 280 G CA -0.115 45.041 45.100 0.093 0.000 0.851 280 G HN 0.384 nan 8.290 nan 0.000 0.500 281 I N 0.588 121.241 120.570 0.137 0.000 2.382 281 I HA 0.233 4.403 4.170 -0.000 0.000 0.285 281 I C -0.443 175.733 176.117 0.098 0.000 1.007 281 I CA -0.846 60.533 61.300 0.132 0.000 1.142 281 I CB 1.616 39.703 38.000 0.145 0.000 1.289 281 I HN 0.037 nan 8.210 nan 0.000 0.453 282 D N 6.955 127.405 120.400 0.084 0.000 2.422 282 D HA 0.091 4.731 4.640 -0.000 0.000 0.227 282 D C 0.957 177.292 176.300 0.059 0.000 1.190 282 D CA -0.059 53.978 54.000 0.061 0.000 0.905 282 D CB 1.019 41.849 40.800 0.051 0.000 1.034 282 D HN 0.546 nan 8.370 nan 0.000 0.507 283 M N 3.565 123.197 119.600 0.053 0.000 2.202 283 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 283 M C 0.748 177.069 176.300 0.036 0.000 1.063 283 M CA 1.268 56.595 55.300 0.046 0.000 1.097 283 M CB 0.144 32.767 32.600 0.038 0.000 1.382 283 M HN 0.407 nan 8.290 nan 0.000 0.413 284 L N 1.008 122.249 121.223 0.031 0.000 2.855 284 L HA 0.097 4.437 4.340 -0.000 0.000 0.245 284 L C 1.067 177.953 176.870 0.027 0.000 1.276 284 L CA 0.108 54.962 54.840 0.024 0.000 1.118 284 L CB -0.813 41.257 42.059 0.018 0.000 1.444 284 L HN 0.275 nan 8.230 nan 0.000 0.440 285 K N -0.487 119.934 120.400 0.035 0.000 2.652 285 K HA 0.282 4.602 4.320 -0.000 0.000 0.169 285 K C -0.109 176.519 176.600 0.047 0.000 1.238 285 K CA -0.165 56.144 56.287 0.036 0.000 1.147 285 K CB 0.186 32.708 32.500 0.037 0.000 0.985 285 K HN 0.015 nan 8.250 nan 0.000 0.508 286 M N 1.669 121.300 119.600 0.051 0.000 2.314 286 M HA 0.554 5.034 4.480 -0.000 0.000 0.342 286 M C 0.488 176.817 176.300 0.049 0.000 1.171 286 M CA -0.900 54.439 55.300 0.065 0.000 1.098 286 M CB 1.212 33.853 32.600 0.068 0.000 1.559 286 M HN 0.505 nan 8.290 nan 0.000 0.459 287 Q N 2.104 121.937 119.800 0.055 0.000 2.325 287 Q HA 0.383 4.723 4.340 -0.000 0.000 0.262 287 Q C -0.404 175.618 176.000 0.037 0.000 0.968 287 Q CA -0.790 55.035 55.803 0.037 0.000 0.877 287 Q CB 1.325 30.080 28.738 0.028 0.000 1.253 287 Q HN 0.652 nan 8.270 nan 0.000 0.448 288 K N 1.936 122.349 120.400 0.022 0.000 2.322 288 K HA 0.485 4.805 4.320 -0.000 0.000 0.283 288 K C -0.373 176.234 176.600 0.011 0.000 1.042 288 K CA 0.876 57.171 56.287 0.013 0.000 0.958 288 K CB 0.421 32.925 32.500 0.006 0.000 0.984 288 K HN 0.924 nan 8.250 nan 0.000 0.473 289 T N 0.000 114.559 114.554 0.009 0.000 3.816 289 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 289 T CA 0.000 62.104 62.100 0.007 0.000 1.349 289 T CB 0.000 68.877 68.868 0.015 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658