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_A 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 0.000 176.095 176.094 0.002 0.000 1.182 173 V CA 0.000 62.301 62.300 0.001 0.000 1.235 173 V CB 0.000 31.824 31.823 0.002 0.000 1.184 174 R N 1.760 122.263 120.500 0.004 0.000 2.490 174 R HA 0.518 4.858 4.340 -0.000 0.000 0.280 174 R C -0.287 176.016 176.300 0.005 0.000 1.077 174 R CA 0.150 56.253 56.100 0.006 0.000 1.065 174 R CB 0.543 30.848 30.300 0.008 0.000 1.003 174 R HN 0.492 nan 8.270 nan 0.000 0.470 175 Q N 0.978 120.782 119.800 0.006 0.000 2.257 175 Q HA 0.314 4.654 4.340 -0.000 0.000 0.262 175 Q C -0.496 175.509 176.000 0.009 0.000 0.997 175 Q CA -0.985 54.821 55.803 0.004 0.000 0.873 175 Q CB 2.350 31.087 28.738 -0.001 0.000 1.312 175 Q HN 0.287 nan 8.270 nan 0.000 0.450 176 V N 1.821 121.739 119.914 0.007 0.000 2.673 176 V HA -0.042 4.078 4.120 -0.000 0.000 0.303 176 V C 0.551 176.654 176.094 0.016 0.000 1.046 176 V CA 0.335 62.644 62.300 0.015 0.000 1.126 176 V CB 1.175 33.004 31.823 0.011 0.000 0.934 176 V HN 0.777 nan 8.190 nan 0.000 0.487 177 S N 3.771 119.493 115.700 0.036 0.000 2.564 177 S HA 0.112 4.582 4.470 -0.000 0.000 0.278 177 S C 1.289 175.892 174.600 0.006 0.000 1.333 177 S CA -0.319 57.907 58.200 0.043 0.000 1.048 177 S CB 0.508 63.772 63.200 0.106 0.000 0.900 177 S HN 0.876 nan 8.310 nan 0.000 0.505 178 K N 3.211 123.557 120.400 -0.089 0.000 2.515 178 K HA -0.060 4.260 4.320 -0.000 0.000 0.196 178 K C 0.754 177.231 176.600 -0.205 0.000 1.038 178 K CA 1.271 57.452 56.287 -0.176 0.000 0.967 178 K CB -0.239 32.098 32.500 -0.271 0.000 0.780 178 K HN 0.706 nan 8.250 nan 0.000 0.483 179 H N -0.031 119.068 119.070 0.049 0.000 2.595 179 H HA 0.255 4.811 4.556 -0.000 0.000 0.265 179 H C 2.117 177.486 175.328 0.068 0.000 0.953 179 H CA 0.585 56.665 56.048 0.053 0.000 1.197 179 H CB 0.393 30.174 29.762 0.031 0.000 1.438 179 H HN 0.356 nan 8.280 nan 0.000 0.531 180 A N 1.509 124.435 122.820 0.177 0.000 1.903 180 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 180 A C 2.141 179.825 177.584 0.166 0.000 1.191 180 A CA 1.704 53.827 52.037 0.145 0.000 0.638 180 A CB -1.025 18.048 19.000 0.122 0.000 0.823 180 A HN 0.288 nan 8.150 nan 0.000 0.451 181 F N 1.603 121.569 119.950 0.026 0.000 2.075 181 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 181 F C 2.388 178.201 175.800 0.022 0.000 1.113 181 F CA 2.013 60.023 58.000 0.017 0.000 1.218 181 F CB -0.187 38.816 39.000 0.005 0.000 0.984 181 F HN 0.275 nan 8.300 nan 0.000 0.472 182 S N 0.016 115.768 115.700 0.087 0.000 2.574 182 S HA 0.223 4.693 4.470 -0.000 0.000 0.242 182 S C 0.127 174.739 174.600 0.019 0.000 0.982 182 S CA -0.571 57.623 58.200 -0.011 0.000 0.977 182 S CB -0.790 62.453 63.200 0.073 0.000 0.814 182 S HN 0.141 nan 8.310 nan 0.000 0.464 183 L N 2.943 124.187 121.223 0.034 0.000 2.628 183 L HA 0.344 4.684 4.340 -0.000 0.000 0.274 183 L C 0.358 177.223 176.870 -0.009 0.000 1.209 183 L CA 0.651 55.509 54.840 0.030 0.000 0.930 183 L CB -0.502 41.572 42.059 0.026 0.000 1.183 183 L HN 0.361 nan 8.230 nan 0.000 0.492 184 K N 5.826 126.221 120.400 -0.007 0.000 2.250 184 K HA 0.345 4.665 4.320 -0.000 0.000 0.285 184 K C -0.069 176.517 176.600 -0.023 0.000 1.097 184 K CA -0.367 55.909 56.287 -0.018 0.000 0.913 184 K CB -0.232 32.261 32.500 -0.011 0.000 1.179 184 K HN 0.799 nan 8.250 nan 0.000 0.462 185 Q N 1.048 120.832 119.800 -0.026 0.000 2.259 185 Q HA 0.434 4.774 4.340 -0.000 0.000 0.246 185 Q C -0.147 175.840 176.000 -0.023 0.000 0.920 185 Q CA -0.728 55.059 55.803 -0.025 0.000 0.895 185 Q CB 1.344 30.066 28.738 -0.026 0.000 1.220 185 Q HN 0.643 nan 8.270 nan 0.000 0.439 186 L N 2.378 123.589 121.223 -0.021 0.000 2.490 186 L HA -0.085 4.255 4.340 -0.000 0.000 0.274 186 L C 1.014 177.874 176.870 -0.017 0.000 1.201 186 L CA -0.246 54.583 54.840 -0.018 0.000 0.869 186 L CB 0.249 42.298 42.059 -0.017 0.000 1.123 186 L HN 0.699 nan 8.230 nan 0.000 0.484 187 D N 1.545 121.936 120.400 -0.015 0.000 2.092 187 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 187 D C 1.150 177.442 176.300 -0.013 0.000 0.994 187 D CA 1.956 55.947 54.000 -0.014 0.000 0.828 187 D CB -0.059 40.733 40.800 -0.013 0.000 0.963 187 D HN 0.733 nan 8.370 nan 0.000 0.450 188 N N 2.082 120.775 118.700 -0.012 0.000 3.194 188 N HA 0.263 5.003 4.740 -0.000 0.000 0.271 188 N C -2.406 173.097 175.510 -0.011 0.000 1.308 188 N CA -1.089 51.954 53.050 -0.011 0.000 1.042 188 N CB 0.009 38.490 38.487 -0.009 0.000 1.310 188 N HN 0.037 nan 8.380 nan 0.000 0.502 189 P HA 0.414 nan 4.420 nan 0.000 0.286 189 P C -0.233 177.060 177.300 -0.012 0.000 1.321 189 P CA -0.006 63.086 63.100 -0.014 0.000 0.790 189 P CB 1.066 32.756 31.700 -0.015 0.000 0.897 190 A N 3.590 126.403 122.820 -0.012 0.000 2.500 190 A HA 0.340 4.660 4.320 -0.000 0.000 0.285 190 A C 1.185 178.762 177.584 -0.012 0.000 1.183 190 A CA -0.120 51.911 52.037 -0.011 0.000 0.851 190 A CB -0.759 18.235 19.000 -0.010 0.000 1.091 190 A HN 0.785 nan 8.150 nan 0.000 0.521 191 R N 2.900 123.393 120.500 -0.011 0.000 2.730 191 R HA 0.183 4.523 4.340 -0.000 0.000 0.327 191 R C 0.336 176.628 176.300 -0.014 0.000 0.825 191 R CA 0.907 56.999 56.100 -0.013 0.000 1.130 191 R CB -1.636 28.658 30.300 -0.011 0.000 0.883 191 R HN 1.690 nan 8.270 nan 0.000 0.407 192 I N 1.068 121.628 120.570 -0.017 0.000 2.919 192 I HA 0.185 4.355 4.170 -0.000 0.000 0.303 192 I C -1.959 174.145 176.117 -0.021 0.000 1.221 192 I CA -2.023 59.265 61.300 -0.020 0.000 1.444 192 I CB -0.275 37.710 38.000 -0.024 0.000 1.331 192 I HN 0.494 nan 8.210 nan 0.000 0.572 193 P HA 0.161 nan 4.420 nan 0.000 0.262 193 P C -2.299 174.983 177.300 -0.029 0.000 1.182 193 P CA -0.349 62.738 63.100 -0.020 0.000 0.761 193 P CB -0.331 31.358 31.700 -0.019 0.000 0.795 194 P HA -0.073 nan 4.420 nan 0.000 0.267 194 P C 0.288 177.554 177.300 -0.055 0.000 1.201 194 P CA -0.250 62.831 63.100 -0.032 0.000 0.775 194 P CB 0.303 31.994 31.700 -0.014 0.000 0.854 195 C N 1.999 121.246 119.300 -0.089 0.000 2.801 195 C HA 0.590 5.050 4.460 -0.000 0.000 0.376 195 C C 0.995 175.872 174.990 -0.187 0.000 1.323 195 C CA 1.149 60.069 59.018 -0.162 0.000 2.170 195 C CB -1.196 26.409 27.740 -0.226 0.000 2.650 195 C HN 0.804 nan 8.230 nan 0.000 0.736 196 G N 0.817 109.432 108.800 -0.309 0.000 2.561 196 G HA2 0.531 4.491 3.960 -0.000 0.000 0.310 196 G HA3 0.531 4.491 3.960 -0.000 0.000 0.310 196 G C -1.457 173.208 174.900 -0.392 0.000 1.292 196 G CA -0.397 44.569 45.100 -0.224 0.000 0.811 196 G HN 0.800 nan 8.290 nan 0.000 0.482 197 W N -0.589 120.700 121.300 -0.019 0.000 3.335 197 W HA 0.726 5.385 4.660 -0.000 0.000 0.335 197 W C -0.482 176.031 176.519 -0.009 0.000 1.164 197 W CA -0.579 56.757 57.345 -0.015 0.000 1.010 197 W CB 2.303 31.751 29.460 -0.021 0.000 1.524 197 W HN 0.573 nan 8.180 nan 0.000 0.605 198 K N 0.915 121.478 120.400 0.272 0.000 2.501 198 K HA 0.339 4.659 4.320 -0.000 0.000 0.252 198 K C -0.732 175.943 176.600 0.126 0.000 0.934 198 K CA -0.471 55.906 56.287 0.150 0.000 0.797 198 K CB 2.465 35.021 32.500 0.092 0.000 1.270 198 K HN 0.549 nan 8.250 nan 0.000 0.431 199 C N 3.243 122.606 119.300 0.106 0.000 2.597 199 C HA 0.021 4.481 4.460 -0.000 0.000 0.412 199 C C 1.849 176.863 174.990 0.039 0.000 1.348 199 C CA 0.738 59.808 59.018 0.087 0.000 1.769 199 C CB -0.399 27.425 27.740 0.140 0.000 2.641 199 C HN 0.898 nan 8.230 nan 0.000 0.612 200 S N 2.692 118.387 115.700 -0.007 0.000 2.603 200 S HA 0.048 4.518 4.470 -0.000 0.000 0.220 200 S C 1.133 175.674 174.600 -0.099 0.000 0.967 200 S CA 0.612 58.788 58.200 -0.040 0.000 0.920 200 S CB -0.225 62.943 63.200 -0.054 0.000 0.773 200 S HN 0.904 nan 8.310 nan 0.000 0.529 201 K N 0.039 120.339 120.400 -0.167 0.000 2.402 201 K HA 0.299 4.619 4.320 -0.000 0.000 0.203 201 K C 0.380 176.841 176.600 -0.231 0.000 1.077 201 K CA 0.371 56.449 56.287 -0.349 0.000 1.051 201 K CB 1.002 33.003 32.500 -0.833 0.000 0.907 201 K HN 0.685 nan 8.250 nan 0.000 0.554 202 C N -2.243 117.042 119.300 -0.024 0.000 3.276 202 C HA 0.413 4.873 4.460 -0.000 0.000 0.370 202 C C -0.236 174.797 174.990 0.073 0.000 1.624 202 C CA -0.864 58.206 59.018 0.087 0.000 1.179 202 C CB 0.807 28.700 27.740 0.256 0.000 1.909 202 C HN 0.104 nan 8.230 nan 0.000 0.434 203 D N 0.468 120.912 120.400 0.073 0.000 2.328 203 D HA 0.146 4.786 4.640 -0.000 0.000 0.221 203 D C 0.516 176.854 176.300 0.064 0.000 1.072 203 D CA 0.450 54.484 54.000 0.057 0.000 0.850 203 D CB 0.083 40.908 40.800 0.041 0.000 0.922 203 D HN 0.537 nan 8.370 nan 0.000 0.516 204 M N 0.550 120.200 119.600 0.083 0.000 2.249 204 M HA 0.044 4.524 4.480 -0.000 0.000 0.340 204 M C 1.303 177.654 176.300 0.084 0.000 1.166 204 M CA 0.647 55.996 55.300 0.081 0.000 1.115 204 M CB 0.765 33.421 32.600 0.094 0.000 1.606 204 M HN -0.103 nan 8.290 nan 0.000 0.448 205 R N 0.263 120.807 120.500 0.074 0.000 2.549 205 R HA 0.400 4.740 4.340 -0.000 0.000 0.344 205 R C -0.293 176.055 176.300 0.079 0.000 0.979 205 R CA -0.340 55.810 56.100 0.083 0.000 1.140 205 R CB 0.536 30.872 30.300 0.060 0.000 1.377 205 R HN 0.503 nan 8.270 nan 0.000 0.541 206 E N 0.598 120.838 120.200 0.066 0.000 2.378 206 E HA 0.290 4.640 4.350 -0.000 0.000 0.265 206 E C -0.885 175.745 176.600 0.049 0.000 0.932 206 E CA -0.902 55.526 56.400 0.048 0.000 0.795 206 E CB 1.066 30.792 29.700 0.043 0.000 1.296 206 E HN 0.081 nan 8.360 nan 0.000 0.438 207 N N 1.128 119.837 118.700 0.015 0.000 2.714 207 N HA -0.182 4.558 4.740 -0.000 0.000 0.253 207 N C -1.685 173.864 175.510 0.066 0.000 1.024 207 N CA 0.672 53.751 53.050 0.049 0.000 0.726 207 N CB -1.119 37.463 38.487 0.159 0.000 0.908 207 N HN 0.437 nan 8.380 nan 0.000 0.542 208 L N 0.035 121.185 121.223 -0.121 0.000 2.325 208 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 208 L C -0.190 176.487 176.870 -0.322 0.000 1.023 208 L CA -0.832 53.976 54.840 -0.054 0.000 0.811 208 L CB 0.938 42.985 42.059 -0.020 0.000 1.249 208 L HN 0.130 nan 8.230 nan 0.000 0.431 209 W N 3.895 125.188 121.300 -0.012 0.000 2.600 209 W HA 0.545 5.205 4.660 -0.000 0.000 0.325 209 W C -0.662 175.833 176.519 -0.040 0.000 1.034 209 W CA -0.348 56.993 57.345 -0.008 0.000 1.226 209 W CB 1.462 30.961 29.460 0.066 0.000 1.379 209 W HN 0.209 nan 8.180 nan 0.000 0.466 210 L N 4.687 125.947 121.223 0.062 0.000 2.264 210 L HA 0.403 4.742 4.340 -0.000 0.000 0.289 210 L C 0.239 177.138 176.870 0.049 0.000 1.044 210 L CA -0.389 54.416 54.840 -0.058 0.000 0.807 210 L CB 0.428 42.348 42.059 -0.231 0.000 1.192 210 L HN 0.378 nan 8.230 nan 0.000 0.425 211 N N 4.851 123.591 118.700 0.066 0.000 2.442 211 N HA 0.091 4.831 4.740 -0.000 0.000 0.265 211 N C 0.858 176.395 175.510 0.044 0.000 1.138 211 N CA -0.048 53.098 53.050 0.161 0.000 0.956 211 N CB 1.271 39.942 38.487 0.306 0.000 1.067 211 N HN 0.776 nan 8.380 nan 0.000 0.474 212 L N 2.457 123.738 121.223 0.095 0.000 2.450 212 L HA -0.110 4.230 4.340 -0.000 0.000 0.224 212 L C 1.796 178.758 176.870 0.153 0.000 1.149 212 L CA 0.792 55.712 54.840 0.134 0.000 0.816 212 L CB -0.250 41.823 42.059 0.022 0.000 0.932 212 L HN 0.533 nan 8.230 nan 0.000 0.449 213 T N -0.700 113.873 114.554 0.032 0.000 2.894 213 T HA -0.069 4.281 4.350 -0.000 0.000 0.258 213 T C 1.177 175.873 174.700 -0.007 0.000 1.043 213 T CA 1.436 63.437 62.100 -0.165 0.000 1.141 213 T CB -0.008 68.467 68.868 -0.655 0.000 0.873 213 T HN 0.508 nan 8.240 nan 0.000 0.449 214 D N -0.769 119.679 120.400 0.079 0.000 2.500 214 D HA 0.268 4.908 4.640 -0.000 0.000 0.217 214 D C 1.348 177.620 176.300 -0.046 0.000 1.159 214 D CA 0.524 54.626 54.000 0.171 0.000 0.828 214 D CB -0.433 40.523 40.800 0.261 0.000 1.039 214 D HN 0.364 nan 8.370 nan 0.000 0.512 215 G N 0.926 109.406 108.800 -0.532 0.000 2.155 215 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 215 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 215 G C 0.397 175.044 174.900 -0.422 0.000 0.983 215 G CA 0.532 45.005 45.100 -1.044 0.000 0.676 215 G HN 0.869 nan 8.290 nan 0.000 0.528 216 S N -0.513 115.072 115.700 -0.191 0.000 2.572 216 S HA 0.620 5.090 4.470 -0.000 0.000 0.279 216 S C 0.282 174.793 174.600 -0.148 0.000 1.341 216 S CA -0.389 57.715 58.200 -0.160 0.000 1.043 216 S CB 1.610 64.665 63.200 -0.241 0.000 0.887 216 S HN 0.574 nan 8.310 nan 0.000 0.516 217 I N 2.885 123.374 120.570 -0.134 0.000 2.382 217 I HA 0.405 4.575 4.170 -0.000 0.000 0.285 217 I C -0.689 175.416 176.117 -0.020 0.000 1.007 217 I CA -0.457 60.785 61.300 -0.098 0.000 1.142 217 I CB 0.801 38.711 38.000 -0.150 0.000 1.289 217 I HN 0.510 nan 8.210 nan 0.000 0.453 218 L N 5.601 126.863 121.223 0.064 0.000 2.393 218 L HA 0.559 4.899 4.340 -0.000 0.000 0.260 218 L C -0.038 176.973 176.870 0.236 0.000 1.002 218 L CA -0.937 53.979 54.840 0.127 0.000 0.818 218 L CB 2.257 44.377 42.059 0.102 0.000 1.369 218 L HN 0.643 nan 8.230 nan 0.000 0.412 219 C N -0.271 119.174 119.300 0.241 0.000 2.656 219 C HA 0.665 5.125 4.460 -0.000 0.000 0.391 219 C C 1.177 176.306 174.990 0.231 0.000 1.300 219 C CA -0.641 58.523 59.018 0.243 0.000 2.302 219 C CB -0.169 27.669 27.740 0.163 0.000 2.655 219 C HN 0.882 nan 8.230 nan 0.000 0.656 220 G N 1.385 110.361 108.800 0.292 0.000 2.667 220 G HA2 0.421 4.381 3.960 -0.000 0.000 0.250 220 G HA3 0.421 4.381 3.960 -0.000 0.000 0.250 220 G C 0.159 174.997 174.900 -0.102 0.000 1.212 220 G CA -0.827 44.329 45.100 0.093 0.000 0.874 220 G HN 1.212 nan 8.290 nan 0.000 0.561 221 R N -0.694 119.644 120.500 -0.269 0.000 2.698 221 R HA 0.247 4.587 4.340 -0.000 0.000 0.266 221 R C 0.008 176.055 176.300 -0.422 0.000 1.026 221 R CA -0.417 55.470 56.100 -0.356 0.000 1.102 221 R CB 0.451 30.466 30.300 -0.475 0.000 0.978 221 R HN 0.352 nan 8.270 nan 0.000 0.436 222 R N 2.366 122.668 120.500 -0.330 0.000 2.297 222 R HA 0.195 4.535 4.340 -0.000 0.000 0.308 222 R C -1.305 174.827 176.300 -0.279 0.000 1.029 222 R CA -0.267 55.691 56.100 -0.236 0.000 0.929 222 R CB 0.382 30.597 30.300 -0.143 0.000 1.046 222 R HN 0.617 nan 8.270 nan 0.000 0.461 223 Y N 3.115 123.420 120.300 0.009 0.000 2.334 223 Y HA 0.154 4.704 4.550 -0.000 0.000 0.325 223 Y C 1.123 177.073 175.900 0.083 0.000 1.308 223 Y CA -0.492 57.640 58.100 0.052 0.000 1.389 223 Y CB 0.322 38.812 38.460 0.050 0.000 1.328 223 Y HN 0.658 nan 8.280 nan 0.000 0.532 224 F N 1.809 121.867 119.950 0.180 0.000 2.202 224 F HA -0.226 4.301 4.527 -0.000 0.000 0.301 224 F C 1.902 177.743 175.800 0.068 0.000 1.082 224 F CA 2.018 60.071 58.000 0.088 0.000 1.313 224 F CB -0.086 38.958 39.000 0.073 0.000 1.024 224 F HN 0.645 nan 8.300 nan 0.000 0.495 225 D N -1.293 119.193 120.400 0.144 0.000 2.328 225 D HA 0.145 4.785 4.640 -0.000 0.000 0.226 225 D C 1.811 178.112 176.300 0.001 0.000 1.066 225 D CA 0.850 54.870 54.000 0.035 0.000 0.861 225 D CB -0.360 40.493 40.800 0.088 0.000 0.912 225 D HN 0.398 nan 8.370 nan 0.000 0.521 226 G N 0.254 109.061 108.800 0.012 0.000 2.195 226 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 226 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 226 G C 0.513 175.447 174.900 0.056 0.000 0.984 226 G CA 0.442 45.546 45.100 0.006 0.000 0.633 226 G HN 0.774 nan 8.290 nan 0.000 0.525 227 S N -0.071 115.701 115.700 0.120 0.000 2.641 227 S HA 0.832 5.302 4.470 -0.000 0.000 0.261 227 S C 1.193 175.937 174.600 0.240 0.000 1.257 227 S CA 0.830 59.120 58.200 0.151 0.000 0.983 227 S CB 1.765 65.042 63.200 0.129 0.000 0.990 227 S HN 2.487 nan 8.310 nan 0.000 0.572 228 G N -0.394 108.552 108.800 0.242 0.000 2.587 228 G HA2 0.301 4.261 3.960 -0.000 0.000 0.212 228 G HA3 0.301 4.261 3.960 -0.000 0.000 0.212 228 G C 0.113 175.055 174.900 0.070 0.000 1.327 228 G CA -0.107 45.114 45.100 0.201 0.000 0.898 228 G HN 1.496 nan 8.290 nan 0.000 0.551 229 G N -1.244 107.559 108.800 0.005 0.000 2.630 229 G HA2 0.515 4.475 3.960 -0.000 0.000 0.223 229 G HA3 0.515 4.475 3.960 -0.000 0.000 0.223 229 G C 0.541 175.393 174.900 -0.079 0.000 1.434 229 G CA 0.325 45.425 45.100 -0.002 0.000 1.057 229 G HN 0.905 nan 8.290 nan 0.000 0.570 230 N N -0.061 118.555 118.700 -0.139 0.000 2.273 230 N HA 0.100 4.840 4.740 -0.000 0.000 0.231 230 N C 0.353 175.567 175.510 -0.493 0.000 1.134 230 N CA -0.123 52.746 53.050 -0.302 0.000 0.856 230 N CB 0.299 38.590 38.487 -0.327 0.000 1.068 230 N HN 0.443 nan 8.380 nan 0.000 0.510 231 N N -0.111 118.411 118.700 -0.295 0.000 2.778 231 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 231 N C 0.278 175.692 175.510 -0.160 0.000 1.069 231 N CA 0.903 53.817 53.050 -0.227 0.000 0.831 231 N CB -1.249 37.121 38.487 -0.194 0.000 1.142 231 N HN 0.583 nan 8.380 nan 0.000 0.573 232 H N -1.507 117.562 119.070 -0.003 0.000 2.389 232 H HA 0.140 4.696 4.556 -0.000 0.000 0.299 232 H C 1.970 177.310 175.328 0.020 0.000 1.081 232 H CA 1.398 57.450 56.048 0.006 0.000 1.345 232 H CB 0.080 29.848 29.762 0.009 0.000 1.393 232 H HN 0.422 nan 8.280 nan 0.000 0.520 233 A N 0.494 123.401 122.820 0.145 0.000 1.873 233 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 233 A C 2.492 180.066 177.584 -0.018 0.000 1.186 233 A CA 1.482 53.602 52.037 0.138 0.000 0.616 233 A CB -0.976 18.148 19.000 0.205 0.000 0.823 233 A HN 0.311 nan 8.150 nan 0.000 0.442 234 V N 0.265 120.123 119.914 -0.093 0.000 2.407 234 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 234 V C 2.234 178.238 176.094 -0.148 0.000 1.055 234 V CA 2.698 64.842 62.300 -0.260 0.000 1.049 234 V CB -0.595 31.185 31.823 -0.072 0.000 0.662 234 V HN 0.716 nan 8.190 nan 0.000 0.455 235 E N -1.017 119.155 120.200 -0.046 0.000 2.153 235 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 235 E C 2.086 178.669 176.600 -0.029 0.000 0.988 235 E CA 1.373 57.760 56.400 -0.023 0.000 0.811 235 E CB -0.191 29.530 29.700 0.036 0.000 0.746 235 E HN 0.798 nan 8.360 nan 0.000 0.466 236 H N -0.257 118.754 119.070 -0.099 0.000 2.353 236 H HA -0.192 4.364 4.556 -0.000 0.000 0.300 236 H C 1.829 177.042 175.328 -0.192 0.000 1.090 236 H CA 1.791 57.772 56.048 -0.111 0.000 1.327 236 H CB -0.277 29.461 29.762 -0.040 0.000 1.383 236 H HN 0.250 nan 8.280 nan 0.000 0.508 237 Y N 1.282 121.342 120.300 -0.400 0.000 2.145 237 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 237 Y C 2.403 178.080 175.900 -0.372 0.000 1.145 237 Y CA 1.848 59.650 58.100 -0.496 0.000 1.148 237 Y CB -0.320 37.616 38.460 -0.874 0.000 0.981 237 Y HN 0.067 nan 8.280 nan 0.000 0.507 238 R N -0.226 119.955 120.500 -0.533 0.000 2.105 238 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 238 R C 2.116 178.144 176.300 -0.453 0.000 1.135 238 R CA 1.669 57.467 56.100 -0.504 0.000 0.967 238 R CB -0.274 29.896 30.300 -0.217 0.000 0.861 238 R HN 0.318 nan 8.270 nan 0.000 0.442 239 E N -0.284 119.679 120.200 -0.395 0.000 2.122 239 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 239 E C 1.723 178.046 176.600 -0.462 0.000 0.977 239 E CA 1.684 57.878 56.400 -0.343 0.000 0.820 239 E CB 0.206 29.763 29.700 -0.238 0.000 0.770 239 E HN 0.386 nan 8.360 nan 0.000 0.462 240 T N -4.778 109.362 114.554 -0.690 0.000 3.000 240 T HA 0.307 4.657 4.350 -0.000 0.000 0.248 240 T C 1.655 175.873 174.700 -0.803 0.000 1.034 240 T CA 0.603 62.141 62.100 -0.936 0.000 1.060 240 T CB 0.361 68.221 68.868 -1.679 0.000 0.983 240 T HN 0.255 nan 8.240 nan 0.000 0.482 241 G N 0.967 109.354 108.800 -0.689 0.000 2.179 241 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 241 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 241 G C -0.201 174.746 174.900 0.078 0.000 0.977 241 G CA 0.042 44.889 45.100 -0.421 0.000 0.641 241 G HN 0.579 nan 8.290 nan 0.000 0.533 242 Y N 1.373 121.689 120.300 0.027 0.000 2.730 242 Y HA 0.253 4.803 4.550 -0.000 0.000 0.354 242 Y C -0.145 175.955 175.900 0.332 0.000 1.139 242 Y CA -2.165 56.013 58.100 0.131 0.000 1.516 242 Y CB 0.225 38.727 38.460 0.069 0.000 1.204 242 Y HN 0.145 nan 8.280 nan 0.000 0.520 243 P HA -0.139 nan 4.420 nan 0.000 0.217 243 P C -0.000 177.396 177.300 0.160 0.000 1.150 243 P CA 1.299 64.560 63.100 0.269 0.000 0.832 243 P CB 0.805 32.594 31.700 0.148 0.000 0.787 244 L N -0.334 120.974 121.223 0.141 0.000 2.322 244 L HA 0.696 5.036 4.340 -0.000 0.000 0.279 244 L C 0.125 177.098 176.870 0.172 0.000 1.036 244 L CA -1.016 53.868 54.840 0.075 0.000 0.807 244 L CB 1.677 43.746 42.059 0.017 0.000 1.226 244 L HN -0.077 nan 8.230 nan 0.000 0.433 245 A N 2.524 125.449 122.820 0.176 0.000 2.488 245 A HA 0.642 4.962 4.320 -0.000 0.000 0.298 245 A C -1.458 176.350 177.584 0.372 0.000 1.044 245 A CA -0.474 51.744 52.037 0.300 0.000 0.693 245 A CB 2.117 21.383 19.000 0.443 0.000 1.272 245 A HN 0.426 nan 8.150 nan 0.000 0.402 246 V N 2.309 122.384 119.914 0.269 0.000 2.483 246 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 246 V C 0.144 176.191 176.094 -0.078 0.000 1.035 246 V CA -0.732 61.657 62.300 0.148 0.000 0.896 246 V CB 1.460 33.312 31.823 0.047 0.000 0.986 246 V HN 0.880 nan 8.190 nan 0.000 0.447 247 K N 6.681 126.809 120.400 -0.453 0.000 2.338 247 K HA 0.351 4.671 4.320 -0.000 0.000 0.290 247 K C -0.348 175.928 176.600 -0.540 0.000 1.069 247 K CA -0.406 55.249 56.287 -1.053 0.000 0.941 247 K CB 0.223 31.818 32.500 -1.509 0.000 1.023 247 K HN 0.753 nan 8.250 nan 0.000 0.477 248 L N 3.416 124.360 121.223 -0.465 0.000 2.559 248 L HA -0.046 4.294 4.340 -0.000 0.000 0.282 248 L C 1.446 178.209 176.870 -0.177 0.000 1.232 248 L CA 1.103 55.761 54.840 -0.304 0.000 0.885 248 L CB 0.235 42.093 42.059 -0.335 0.000 1.131 248 L HN 1.133 nan 8.230 nan 0.000 0.498 249 G N 1.270 110.033 108.800 -0.061 0.000 2.175 249 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.244 249 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.244 249 G C 0.663 175.536 174.900 -0.045 0.000 0.982 249 G CA 0.468 45.561 45.100 -0.011 0.000 0.641 249 G HN 0.761 nan 8.290 nan 0.000 0.527 250 T N -1.407 113.095 114.554 -0.086 0.000 3.044 250 T HA 0.563 4.913 4.350 -0.000 0.000 0.260 250 T C 0.952 175.630 174.700 -0.037 0.000 1.019 250 T CA 0.094 62.152 62.100 -0.069 0.000 0.921 250 T CB 0.130 68.932 68.868 -0.109 0.000 1.053 250 T HN 0.466 nan 8.240 nan 0.000 0.533 251 I N 4.052 124.604 120.570 -0.029 0.000 2.379 251 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 251 I C 0.814 176.939 176.117 0.013 0.000 1.063 251 I CA -0.358 60.940 61.300 -0.005 0.000 1.351 251 I CB 0.660 38.660 38.000 -0.001 0.000 1.410 251 I HN 0.312 nan 8.210 nan 0.000 0.505 252 T N 2.728 117.290 114.554 0.014 0.000 2.858 252 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 252 T C -2.304 172.408 174.700 0.019 0.000 1.052 252 T CA -1.924 60.186 62.100 0.017 0.000 1.009 252 T CB 1.969 70.845 68.868 0.013 0.000 1.241 252 T HN 0.153 nan 8.240 nan 0.000 0.542 253 P HA 0.071 nan 4.420 nan 0.000 0.223 253 P C 0.630 177.938 177.300 0.014 0.000 1.151 253 P CA 0.745 63.855 63.100 0.017 0.000 0.787 253 P CB 0.054 31.762 31.700 0.015 0.000 0.788 254 D N -1.427 118.981 120.400 0.013 0.000 2.348 254 D HA 0.177 4.817 4.640 -0.000 0.000 0.211 254 D C 1.400 177.708 176.300 0.013 0.000 0.998 254 D CA 0.841 54.848 54.000 0.011 0.000 0.873 254 D CB 0.577 41.383 40.800 0.010 0.000 0.925 254 D HN 0.176 nan 8.370 nan 0.000 0.524 255 G N -0.227 108.583 108.800 0.016 0.000 2.404 255 G HA2 0.506 4.466 3.960 -0.000 0.000 0.253 255 G HA3 0.506 4.466 3.960 -0.000 0.000 0.253 255 G C -1.745 173.166 174.900 0.019 0.000 1.253 255 G CA -0.027 45.085 45.100 0.019 0.000 0.917 255 G HN 0.420 nan 8.290 nan 0.000 0.480 256 A N -1.087 121.746 122.820 0.022 0.000 2.522 256 A HA 0.577 4.897 4.320 -0.000 0.000 0.294 256 A C -2.143 175.457 177.584 0.027 0.000 1.001 256 A CA -0.442 51.602 52.037 0.012 0.000 0.642 256 A CB 0.853 19.856 19.000 0.006 0.000 1.326 256 A HN 0.662 nan 8.150 nan 0.000 0.435 257 D N 1.231 121.638 120.400 0.013 0.000 2.339 257 D HA 0.438 5.078 4.640 -0.000 0.000 0.256 257 D C -0.473 175.911 176.300 0.140 0.000 1.214 257 D CA 0.587 54.628 54.000 0.068 0.000 0.877 257 D CB 1.261 42.088 40.800 0.044 0.000 1.111 257 D HN 0.323 nan 8.370 nan 0.000 0.478 258 V N 3.707 123.729 119.914 0.180 0.000 2.540 258 V HA 0.253 4.373 4.120 -0.000 0.000 0.302 258 V C -0.648 175.576 176.094 0.216 0.000 1.035 258 V CA -0.967 61.459 62.300 0.209 0.000 0.873 258 V CB 1.609 33.500 31.823 0.113 0.000 0.992 258 V HN 0.369 nan 8.190 nan 0.000 0.428 259 Y N 2.902 123.239 120.300 0.061 0.000 2.409 259 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 259 Y C 0.231 175.932 175.900 -0.331 0.000 1.033 259 Y CA -0.509 57.469 58.100 -0.204 0.000 1.094 259 Y CB 2.163 40.309 38.460 -0.523 0.000 1.210 259 Y HN 0.591 nan 8.280 nan 0.000 0.456 260 S N 5.264 120.279 115.700 -1.141 0.000 2.498 260 S HA 0.269 4.739 4.470 -0.000 0.000 0.324 260 S C -0.031 173.841 174.600 -1.213 0.000 1.071 260 S CA -0.491 57.202 58.200 -0.845 0.000 1.113 260 S CB 0.065 62.982 63.200 -0.471 0.000 0.976 260 S HN 0.722 nan 8.310 nan 0.000 0.462 261 Y N 2.737 122.575 120.300 -0.770 0.000 2.293 261 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 261 Y C 2.376 177.884 175.900 -0.653 0.000 1.137 261 Y CA 1.374 58.993 58.100 -0.801 0.000 1.202 261 Y CB -0.112 37.416 38.460 -1.555 0.000 0.990 261 Y HN 0.676 nan 8.280 nan 0.000 0.537 262 D N 0.512 120.712 120.400 -0.333 0.000 2.084 262 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 262 D C 1.002 177.234 176.300 -0.114 0.000 0.985 262 D CA 1.425 55.366 54.000 -0.098 0.000 0.826 262 D CB 0.131 40.925 40.800 -0.010 0.000 0.978 262 D HN 0.492 nan 8.370 nan 0.000 0.456 263 E N 0.153 120.234 120.200 -0.198 0.000 2.479 263 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 263 E C -0.154 176.332 176.600 -0.191 0.000 1.049 263 E CA 0.016 56.319 56.400 -0.161 0.000 0.870 263 E CB 0.245 29.853 29.700 -0.153 0.000 0.944 263 E HN 0.125 nan 8.360 nan 0.000 0.492 264 D N 1.624 121.846 120.400 -0.297 0.000 2.803 264 D HA -0.178 4.462 4.640 -0.000 0.000 0.233 264 D C -1.232 174.983 176.300 -0.142 0.000 1.182 264 D CA 0.933 54.812 54.000 -0.202 0.000 0.726 264 D CB -0.801 39.987 40.800 -0.020 0.000 0.987 264 D HN 0.160 nan 8.370 nan 0.000 0.412 265 D N -0.068 120.120 120.400 -0.354 0.000 2.742 265 D HA 0.145 4.785 4.640 -0.000 0.000 0.262 265 D C -0.171 176.043 176.300 -0.143 0.000 1.240 265 D CA -0.652 53.287 54.000 -0.102 0.000 0.752 265 D CB 0.638 41.392 40.800 -0.076 0.000 1.290 265 D HN -0.050 nan 8.370 nan 0.000 0.420 266 M N 1.495 121.130 119.600 0.059 0.000 2.200 266 M HA 0.308 4.788 4.480 -0.000 0.000 0.355 266 M C 0.289 176.592 176.300 0.005 0.000 1.283 266 M CA -0.388 54.965 55.300 0.090 0.000 1.124 266 M CB 0.314 32.993 32.600 0.132 0.000 1.625 266 M HN 0.304 nan 8.290 nan 0.000 0.463 267 V N 2.165 122.073 119.914 -0.010 0.000 3.155 267 V HA 0.731 4.851 4.120 -0.000 0.000 0.313 267 V C -0.679 175.424 176.094 0.014 0.000 1.162 267 V CA -1.185 61.104 62.300 -0.018 0.000 1.048 267 V CB 2.307 34.094 31.823 -0.060 0.000 1.092 267 V HN 0.732 nan 8.190 nan 0.000 0.447 268 L N 1.127 122.358 121.223 0.013 0.000 2.331 268 L HA 0.695 5.035 4.340 -0.000 0.000 0.275 268 L C -1.040 175.849 176.870 0.032 0.000 1.022 268 L CA -0.277 54.578 54.840 0.025 0.000 0.812 268 L CB 1.691 43.761 42.059 0.018 0.000 1.257 268 L HN 0.840 nan 8.230 nan 0.000 0.435 269 D N 2.185 122.613 120.400 0.046 0.000 2.389 269 D HA 0.313 4.953 4.640 -0.000 0.000 0.256 269 D C -1.923 174.398 176.300 0.035 0.000 1.239 269 D CA -1.763 52.277 54.000 0.067 0.000 0.925 269 D CB 1.842 42.720 40.800 0.129 0.000 1.145 269 D HN 0.092 nan 8.370 nan 0.000 0.542 270 P HA -0.063 nan 4.420 nan 0.000 0.218 270 P C 0.467 177.733 177.300 -0.057 0.000 1.146 270 P CA 0.812 63.902 63.100 -0.016 0.000 0.813 270 P CB 0.386 32.078 31.700 -0.014 0.000 0.778 271 S N -1.330 114.304 115.700 -0.111 0.000 2.583 271 S HA 0.116 4.586 4.470 -0.000 0.000 0.239 271 S C 1.283 175.675 174.600 -0.347 0.000 0.966 271 S CA -0.368 57.661 58.200 -0.285 0.000 0.973 271 S CB -0.577 62.334 63.200 -0.482 0.000 0.794 271 S HN 0.006 nan 8.310 nan 0.000 0.463 272 L N 2.740 123.913 121.223 -0.083 0.000 2.043 272 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 272 L C 2.357 179.241 176.870 0.022 0.000 1.075 272 L CA 2.078 56.943 54.840 0.042 0.000 0.752 272 L CB -1.044 41.056 42.059 0.067 0.000 0.891 272 L HN 0.357 nan 8.230 nan 0.000 0.432 273 A N -0.775 122.034 122.820 -0.019 0.000 1.892 273 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 273 A C 2.354 179.935 177.584 -0.006 0.000 1.188 273 A CA 2.100 54.136 52.037 -0.002 0.000 0.631 273 A CB -0.843 18.148 19.000 -0.015 0.000 0.822 273 A HN 0.655 nan 8.150 nan 0.000 0.447 274 E N -1.004 119.149 120.200 -0.078 0.000 2.072 274 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 274 E C 1.793 178.403 176.600 0.016 0.000 0.985 274 E CA 1.263 57.621 56.400 -0.069 0.000 0.801 274 E CB -0.301 29.307 29.700 -0.152 0.000 0.750 274 E HN 0.855 nan 8.360 nan 0.000 0.452 275 H N 0.062 119.142 119.070 0.016 0.000 2.352 275 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 275 H C 2.274 177.674 175.328 0.121 0.000 1.097 275 H CA 1.258 57.322 56.048 0.027 0.000 1.311 275 H CB 0.119 29.909 29.762 0.047 0.000 1.377 275 H HN 0.187 nan 8.280 nan 0.000 0.504 276 L N -0.562 120.812 121.223 0.252 0.000 2.109 276 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 276 L C 2.704 179.695 176.870 0.202 0.000 1.086 276 L CA 0.664 55.655 54.840 0.252 0.000 0.760 276 L CB -0.265 41.888 42.059 0.157 0.000 0.910 276 L HN 0.215 nan 8.230 nan 0.000 0.437 277 S N -0.750 115.021 115.700 0.118 0.000 2.399 277 S HA -0.283 4.187 4.470 -0.000 0.000 0.231 277 S C 2.012 176.627 174.600 0.024 0.000 1.022 277 S CA 1.357 59.598 58.200 0.068 0.000 0.983 277 S CB -0.310 62.911 63.200 0.036 0.000 0.803 277 S HN 0.560 nan 8.310 nan 0.000 0.480 278 H N -0.345 118.640 119.070 -0.141 0.000 2.426 278 H HA -0.079 4.477 4.556 -0.000 0.000 0.298 278 H C 0.500 175.539 175.328 -0.482 0.000 1.107 278 H CA 2.061 57.885 56.048 -0.373 0.000 1.298 278 H CB -0.213 29.187 29.762 -0.604 0.000 1.377 278 H HN 0.513 nan 8.280 nan 0.000 0.519 279 F N -0.748 119.247 119.950 0.075 0.000 2.684 279 F HA 0.322 4.849 4.527 -0.000 0.000 0.298 279 F C 1.469 177.282 175.800 0.022 0.000 1.120 279 F CA 0.236 58.250 58.000 0.024 0.000 1.332 279 F CB 0.435 39.472 39.000 0.062 0.000 0.986 279 F HN 0.250 nan 8.300 nan 0.000 0.524 280 G N 1.733 110.597 108.800 0.108 0.000 2.295 280 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 280 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 280 G C -0.185 174.789 174.900 0.124 0.000 1.055 280 G CA -0.106 45.049 45.100 0.092 0.000 0.922 280 G HN 0.409 nan 8.290 nan 0.000 0.503 281 I N 0.307 120.957 120.570 0.133 0.000 2.410 281 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 281 I C -0.504 175.671 176.117 0.097 0.000 1.009 281 I CA -0.930 60.447 61.300 0.129 0.000 1.111 281 I CB 1.764 39.849 38.000 0.140 0.000 1.262 281 I HN 0.070 nan 8.210 nan 0.000 0.443 282 D N 6.892 127.342 120.400 0.083 0.000 2.374 282 D HA 0.072 4.712 4.640 -0.000 0.000 0.240 282 D C 0.972 177.308 176.300 0.061 0.000 1.229 282 D CA -0.020 54.017 54.000 0.062 0.000 0.895 282 D CB 1.012 41.843 40.800 0.052 0.000 1.046 282 D HN 0.547 nan 8.370 nan 0.000 0.498 283 M N 3.671 123.304 119.600 0.054 0.000 2.530 283 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 283 M C 0.646 176.968 176.300 0.038 0.000 1.067 283 M CA 1.267 56.595 55.300 0.047 0.000 1.071 283 M CB 0.185 32.809 32.600 0.041 0.000 1.405 283 M HN 0.484 nan 8.290 nan 0.000 0.478 284 L N -0.363 120.881 121.223 0.035 0.000 2.354 284 L HA 0.017 4.357 4.340 -0.000 0.000 0.212 284 L C 2.760 179.648 176.870 0.031 0.000 1.091 284 L CA 0.747 55.603 54.840 0.028 0.000 0.828 284 L CB -0.692 41.380 42.059 0.022 0.000 0.973 284 L HN 0.193 nan 8.230 nan 0.000 0.461 285 K N -0.456 119.967 120.400 0.039 0.000 2.361 285 K HA 0.151 4.471 4.320 -0.000 0.000 0.196 285 K C 1.018 177.647 176.600 0.049 0.000 1.039 285 K CA 0.426 56.737 56.287 0.040 0.000 1.001 285 K CB -0.202 32.324 32.500 0.043 0.000 0.795 285 K HN 0.031 nan 8.250 nan 0.000 0.495 286 M N 1.939 121.575 119.600 0.060 0.000 2.239 286 M HA 0.259 4.739 4.480 -0.000 0.000 0.348 286 M C 0.546 176.878 176.300 0.053 0.000 1.239 286 M CA -0.199 55.145 55.300 0.073 0.000 1.114 286 M CB 0.458 33.105 32.600 0.078 0.000 1.641 286 M HN 0.485 nan 8.290 nan 0.000 0.453 287 Q N 2.683 122.516 119.800 0.055 0.000 2.333 287 Q HA 0.356 4.696 4.340 -0.000 0.000 0.267 287 Q C -0.275 175.747 176.000 0.036 0.000 1.012 287 Q CA -0.901 54.925 55.803 0.037 0.000 0.824 287 Q CB 1.444 30.198 28.738 0.028 0.000 1.290 287 Q HN 0.679 nan 8.270 nan 0.000 0.449 288 K N 1.959 122.373 120.400 0.023 0.000 2.466 288 K HA 0.141 4.461 4.320 -0.000 0.000 0.278 288 K C -0.475 176.135 176.600 0.015 0.000 1.048 288 K CA 0.624 56.920 56.287 0.015 0.000 1.088 288 K CB 0.081 32.585 32.500 0.008 0.000 0.884 288 K HN 0.768 nan 8.250 nan 0.000 0.478 289 T N 0.000 114.564 114.554 0.017 0.000 3.816 289 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 289 T CA 0.000 62.110 62.100 0.017 0.000 1.349 289 T CB 0.000 68.890 68.868 0.037 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658