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 2qmu_1_B DATA FIRST_RESID 174 DATA SEQUENCE MRKVKMSGLI TVRTNEPLGV EKIKEVISKA LENIEQDYES LLNIKIYTIG DATA SEQUENCE APRYRVDVVG TNPKEASEAL NQIISNLIKI GKEENVDISV VKK 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 174 M HA 0.000 nan 4.480 nan 0.000 0.227 174 M C 0.000 176.300 176.300 0.001 0.000 1.140 174 M CA 0.000 55.300 55.300 0.001 0.000 0.988 174 M CB 0.000 32.600 32.600 0.001 0.000 1.302 175 R N 0.912 121.412 120.500 0.000 0.000 2.197 175 R HA 0.354 4.694 4.340 -0.001 0.000 0.188 175 R C 0.511 176.812 176.300 0.001 0.000 1.015 175 R CA 0.198 56.298 56.100 0.000 0.000 1.132 175 R CB 0.488 30.788 30.300 -0.000 0.000 1.134 175 R HN 0.279 nan 8.270 nan 0.000 0.560 176 K N 1.712 122.111 120.400 -0.000 0.000 2.469 176 K HA 0.138 4.458 4.320 -0.001 0.000 0.274 176 K C -0.430 176.170 176.600 0.001 0.000 0.983 176 K CA 0.436 56.723 56.287 -0.001 0.000 0.974 176 K CB 0.766 33.264 32.500 -0.003 0.000 0.913 176 K HN -0.162 nan 8.250 nan 0.000 0.493 177 V N 3.120 123.035 119.914 0.001 0.000 2.559 177 V HA 0.100 4.220 4.120 -0.001 0.000 0.289 177 V C -0.479 175.617 176.094 0.003 0.000 1.036 177 V CA -0.964 61.338 62.300 0.004 0.000 0.887 177 V CB 1.413 33.239 31.823 0.006 0.000 1.022 177 V HN 0.681 nan 8.190 nan 0.000 0.442 178 K N 5.602 126.005 120.400 0.004 0.000 2.416 178 K HA 0.420 4.740 4.320 -0.001 0.000 0.283 178 K C -0.507 176.099 176.600 0.011 0.000 1.037 178 K CA 0.062 56.352 56.287 0.005 0.000 0.995 178 K CB 0.410 32.916 32.500 0.009 0.000 0.938 178 K HN 0.537 nan 8.250 nan 0.000 0.475 179 M N 4.466 124.072 119.600 0.010 0.000 1.996 179 M HA 0.112 4.592 4.480 -0.001 0.000 0.268 179 M C -0.805 175.509 176.300 0.023 0.000 0.888 179 M CA -0.480 54.829 55.300 0.016 0.000 0.939 179 M CB 0.826 33.433 32.600 0.012 0.000 1.736 179 M HN 0.735 nan 8.290 nan 0.000 0.407 180 S N 1.059 116.782 115.700 0.038 0.000 2.748 180 S HA 1.037 5.507 4.470 -0.001 0.000 0.299 180 S C 0.143 174.779 174.600 0.061 0.000 1.119 180 S CA -0.549 57.689 58.200 0.064 0.000 0.997 180 S CB 2.564 65.823 63.200 0.099 0.000 1.223 180 S HN 0.836 nan 8.310 nan 0.000 0.541 181 G N -0.234 108.614 108.800 0.080 0.000 2.433 181 G HA2 0.420 4.380 3.960 -0.001 0.000 0.306 181 G HA3 0.420 4.380 3.960 -0.001 0.000 0.306 181 G C -1.639 173.305 174.900 0.073 0.000 1.627 181 G CA -1.011 44.126 45.100 0.062 0.000 0.893 181 G HN 0.720 nan 8.290 nan 0.000 0.648 182 L N 2.460 123.714 121.223 0.053 0.000 2.331 182 L HA 0.629 4.969 4.340 -0.001 0.000 0.278 182 L C 0.597 177.500 176.870 0.056 0.000 1.106 182 L CA -0.603 54.267 54.840 0.050 0.000 0.824 182 L CB 0.977 43.049 42.059 0.023 0.000 1.142 182 L HN 0.580 nan 8.230 nan 0.000 0.443 183 I N -0.863 119.758 120.570 0.084 0.000 3.002 183 I HA 0.600 4.770 4.170 -0.001 0.000 0.310 183 I C -0.433 175.758 176.117 0.122 0.000 1.087 183 I CA -0.663 60.689 61.300 0.087 0.000 1.017 183 I CB 2.283 40.332 38.000 0.082 0.000 1.226 183 I HN 0.261 nan 8.210 nan 0.000 0.443 184 T N 2.729 117.341 114.554 0.097 0.000 2.797 184 T HA 0.626 4.975 4.350 -0.001 0.000 0.279 184 T C -0.620 174.146 174.700 0.111 0.000 0.991 184 T CA -0.407 61.760 62.100 0.111 0.000 0.979 184 T CB 1.654 70.557 68.868 0.060 0.000 0.943 184 T HN 0.419 nan 8.240 nan 0.000 0.444 185 V N 4.460 124.482 119.914 0.180 0.000 2.488 185 V HA 0.621 4.741 4.120 -0.001 0.000 0.293 185 V C -0.219 175.949 176.094 0.123 0.000 1.027 185 V CA -0.855 61.495 62.300 0.084 0.000 0.862 185 V CB 1.590 33.332 31.823 -0.135 0.000 1.008 185 V HN 0.762 nan 8.190 nan 0.000 0.428 186 R N 2.787 123.321 120.500 0.057 0.000 2.522 186 R HA 0.766 5.105 4.340 -0.001 0.000 0.283 186 R C -1.207 175.108 176.300 0.025 0.000 1.074 186 R CA -0.157 55.974 56.100 0.053 0.000 0.925 186 R CB 2.335 32.663 30.300 0.048 0.000 1.205 186 R HN 0.760 nan 8.270 nan 0.000 0.436 187 T N 2.007 116.574 114.554 0.022 0.000 2.901 187 T HA 0.385 4.735 4.350 -0.001 0.000 0.293 187 T C -0.092 174.616 174.700 0.012 0.000 1.084 187 T CA -0.843 61.263 62.100 0.011 0.000 1.008 187 T CB 1.564 70.433 68.868 0.002 0.000 1.170 187 T HN 0.545 nan 8.240 nan 0.000 0.509 188 N N 0.312 119.016 118.700 0.008 0.000 2.170 188 N HA 0.086 4.826 4.740 -0.001 0.000 0.222 188 N C -0.339 175.174 175.510 0.005 0.000 1.218 188 N CA -0.121 52.934 53.050 0.007 0.000 0.889 188 N CB 0.664 39.155 38.487 0.006 0.000 1.083 188 N HN 0.508 nan 8.380 nan 0.000 0.520 189 E N 1.373 121.575 120.200 0.003 0.000 2.452 189 E HA 0.022 4.371 4.350 -0.001 0.000 0.261 189 E C -1.331 175.270 176.600 0.003 0.000 0.987 189 E CA -1.197 55.204 56.400 0.001 0.000 0.926 189 E CB 0.823 30.522 29.700 -0.002 0.000 0.934 189 E HN 0.035 nan 8.360 nan 0.000 0.452 190 P HA -0.174 nan 4.420 nan 0.000 0.218 190 P C -0.091 177.211 177.300 0.004 0.000 1.146 190 P CA 1.206 64.308 63.100 0.003 0.000 0.820 190 P CB 0.189 31.890 31.700 0.002 0.000 0.778 191 L N -2.084 119.140 121.223 0.003 0.000 2.825 191 L HA 0.418 4.758 4.340 -0.001 0.000 0.236 191 L C 1.658 178.529 176.870 0.003 0.000 1.301 191 L CA -0.275 54.567 54.840 0.003 0.000 0.977 191 L CB -0.356 41.703 42.059 0.001 0.000 1.300 191 L HN -0.149 nan 8.230 nan 0.000 0.486 192 G N 0.641 109.445 108.800 0.006 0.000 2.955 192 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.210 192 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.210 192 G C 1.412 176.316 174.900 0.006 0.000 1.364 192 G CA 1.357 46.462 45.100 0.009 0.000 0.788 192 G HN 0.266 nan 8.290 nan 0.000 0.715 193 V N 1.066 120.990 119.914 0.016 0.000 2.418 193 V HA -0.257 3.862 4.120 -0.001 0.000 0.258 193 V C 2.657 178.752 176.094 0.001 0.000 1.088 193 V CA 2.673 64.982 62.300 0.016 0.000 1.091 193 V CB -0.687 31.153 31.823 0.029 0.000 0.669 193 V HN 0.558 nan 8.190 nan 0.000 0.461 194 E N 0.456 120.656 120.200 0.001 0.000 2.072 194 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 194 E C 2.168 178.761 176.600 -0.011 0.000 0.985 194 E CA 1.215 57.613 56.400 -0.003 0.000 0.801 194 E CB -0.195 29.504 29.700 -0.001 0.000 0.750 194 E HN 0.356 nan 8.360 nan 0.000 0.452 195 K N 0.019 120.411 120.400 -0.014 0.000 2.217 195 K HA 0.038 4.357 4.320 -0.001 0.000 0.202 195 K C 2.194 178.773 176.600 -0.034 0.000 1.051 195 K CA 0.571 56.846 56.287 -0.020 0.000 0.952 195 K CB -0.208 32.282 32.500 -0.017 0.000 0.736 195 K HN 0.295 nan 8.250 nan 0.000 0.453 196 I N 1.186 121.730 120.570 -0.044 0.000 2.202 196 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 196 I C 2.113 178.188 176.117 -0.069 0.000 1.091 196 I CA 1.048 62.300 61.300 -0.080 0.000 1.368 196 I CB -0.130 37.805 38.000 -0.108 0.000 1.058 196 I HN 0.033 nan 8.210 nan 0.000 0.410 197 K N 0.958 121.333 120.400 -0.042 0.000 2.044 197 K HA -0.227 4.093 4.320 -0.001 0.000 0.210 197 K C 1.816 178.399 176.600 -0.029 0.000 1.049 197 K CA 1.652 57.922 56.287 -0.029 0.000 0.927 197 K CB -0.519 31.973 32.500 -0.012 0.000 0.713 197 K HN 0.489 nan 8.250 nan 0.000 0.443 198 E N 0.543 120.727 120.200 -0.027 0.000 2.000 198 E HA -0.184 4.165 4.350 -0.001 0.000 0.199 198 E C 2.113 178.696 176.600 -0.028 0.000 1.011 198 E CA 1.809 58.196 56.400 -0.023 0.000 0.836 198 E CB -0.524 29.164 29.700 -0.020 0.000 0.778 198 E HN 0.182 nan 8.360 nan 0.000 0.462 199 V N 0.428 120.321 119.914 -0.035 0.000 2.252 199 V HA -0.360 3.759 4.120 -0.001 0.000 0.255 199 V C 2.225 178.295 176.094 -0.040 0.000 1.071 199 V CA 2.142 64.419 62.300 -0.038 0.000 1.050 199 V CB -1.093 30.701 31.823 -0.047 0.000 0.654 199 V HN 0.256 nan 8.190 nan 0.000 0.448 200 I N 2.081 122.621 120.570 -0.050 0.000 2.099 200 I HA -0.206 3.964 4.170 -0.001 0.000 0.239 200 I C 2.561 178.660 176.117 -0.030 0.000 1.066 200 I CA 2.265 63.538 61.300 -0.045 0.000 1.324 200 I CB -0.747 37.221 38.000 -0.054 0.000 1.037 200 I HN 0.593 nan 8.210 nan 0.000 0.401 201 S N 0.193 115.877 115.700 -0.025 0.000 2.981 201 S HA -0.077 4.392 4.470 -0.001 0.000 0.235 201 S C 1.168 175.758 174.600 -0.016 0.000 0.983 201 S CA 0.602 58.792 58.200 -0.017 0.000 1.051 201 S CB -0.282 62.910 63.200 -0.013 0.000 0.814 201 S HN 0.529 nan 8.310 nan 0.000 0.518 202 K N -0.398 119.991 120.400 -0.019 0.000 2.868 202 K HA 0.374 4.693 4.320 -0.001 0.000 0.197 202 K C 1.883 178.472 176.600 -0.019 0.000 1.543 202 K CA 0.499 56.776 56.287 -0.017 0.000 1.212 202 K CB -0.747 31.743 32.500 -0.017 0.000 1.840 202 K HN 0.230 nan 8.250 nan 0.000 0.571 203 A N 1.564 124.369 122.820 -0.024 0.000 2.121 203 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 203 A C 1.315 178.883 177.584 -0.028 0.000 1.154 203 A CA 0.671 52.691 52.037 -0.028 0.000 0.679 203 A CB -0.227 18.754 19.000 -0.032 0.000 0.795 203 A HN 0.331 nan 8.150 nan 0.000 0.458 204 L N 0.533 121.742 121.223 -0.023 0.000 2.956 204 L HA 0.308 4.648 4.340 -0.001 0.000 0.232 204 L C -0.306 176.556 176.870 -0.014 0.000 1.291 204 L CA -0.080 54.748 54.840 -0.020 0.000 1.122 204 L CB -0.180 41.868 42.059 -0.019 0.000 1.461 204 L HN 0.427 nan 8.230 nan 0.000 0.470 205 E N 1.003 121.196 120.200 -0.012 0.000 2.256 205 E HA 0.261 4.610 4.350 -0.001 0.000 0.268 205 E C -0.046 176.555 176.600 0.000 0.000 0.877 205 E CA -0.283 56.113 56.400 -0.005 0.000 0.757 205 E CB 1.218 30.915 29.700 -0.006 0.000 1.183 205 E HN 0.535 nan 8.360 nan 0.000 0.418 206 N N 2.139 120.845 118.700 0.010 0.000 2.980 206 N HA -0.242 4.497 4.740 -0.001 0.000 0.219 206 N C 0.758 176.293 175.510 0.040 0.000 0.883 206 N CA 0.916 53.981 53.050 0.025 0.000 1.018 206 N CB -0.896 37.606 38.487 0.026 0.000 1.041 206 N HN 0.403 nan 8.380 nan 0.000 0.592 207 I N 1.934 122.518 120.570 0.023 0.000 2.110 207 I HA -0.162 4.008 4.170 -0.001 0.000 0.236 207 I C 1.930 178.079 176.117 0.053 0.000 1.068 207 I CA 1.631 62.949 61.300 0.030 0.000 1.333 207 I CB -0.361 37.639 38.000 -0.001 0.000 1.054 207 I HN 0.162 nan 8.210 nan 0.000 0.402 208 E N 0.021 120.240 120.200 0.031 0.000 2.533 208 E HA -0.212 4.138 4.350 -0.001 0.000 0.203 208 E C 1.556 178.176 176.600 0.033 0.000 1.101 208 E CA 0.493 56.910 56.400 0.029 0.000 0.894 208 E CB -0.054 29.654 29.700 0.014 0.000 0.843 208 E HN 0.634 nan 8.360 nan 0.000 0.552 209 Q N -0.981 118.846 119.800 0.046 0.000 2.599 209 Q HA 0.020 4.360 4.340 -0.001 0.000 0.229 209 Q C 1.363 177.395 176.000 0.053 0.000 0.800 209 Q CA -0.222 55.605 55.803 0.040 0.000 0.937 209 Q CB 0.451 29.207 28.738 0.030 0.000 1.285 209 Q HN 0.056 nan 8.270 nan 0.000 0.600 210 D N 0.358 120.817 120.400 0.098 0.000 2.083 210 D HA -0.067 4.573 4.640 -0.001 0.000 0.225 210 D C -0.148 176.214 176.300 0.103 0.000 0.974 210 D CA 0.951 55.026 54.000 0.125 0.000 0.906 210 D CB 0.024 40.971 40.800 0.246 0.000 1.028 210 D HN 0.009 nan 8.370 nan 0.000 0.446 211 Y N 2.406 122.704 120.300 -0.003 0.000 2.730 211 Y HA 0.001 4.551 4.550 -0.000 0.000 0.357 211 Y C 1.545 177.443 175.900 -0.004 0.000 1.167 211 Y CA -0.396 57.702 58.100 -0.003 0.000 1.579 211 Y CB -0.158 38.300 38.460 -0.003 0.000 1.262 211 Y HN 0.112 nan 8.280 nan 0.000 0.510 212 E N 0.952 121.186 120.200 0.056 0.000 2.546 212 E HA -0.053 4.297 4.350 -0.001 0.000 0.307 212 E C 0.398 177.018 176.600 0.033 0.000 0.688 212 E CA 0.625 57.048 56.400 0.039 0.000 1.855 212 E CB -0.912 28.793 29.700 0.009 0.000 1.494 212 E HN 0.382 nan 8.360 nan 0.000 0.550 213 S N 2.793 118.502 115.700 0.016 0.000 2.986 213 S HA 0.045 4.515 4.470 -0.001 0.000 0.334 213 S C 0.870 175.480 174.600 0.017 0.000 0.946 213 S CA 0.038 58.245 58.200 0.013 0.000 1.968 213 S CB -1.680 61.523 63.200 0.005 0.000 1.320 213 S HN 0.406 nan 8.310 nan 0.000 0.662 214 L N 1.411 122.645 121.223 0.019 0.000 2.371 214 L HA 0.452 4.791 4.340 -0.001 0.000 0.262 214 L C 1.071 177.945 176.870 0.006 0.000 1.054 214 L CA -0.971 53.879 54.840 0.016 0.000 0.924 214 L CB 0.369 42.442 42.059 0.022 0.000 1.295 214 L HN 0.407 nan 8.230 nan 0.000 0.441 215 L N 1.436 122.660 121.223 0.002 0.000 2.198 215 L HA -0.156 4.184 4.340 -0.001 0.000 0.218 215 L C 0.457 177.322 176.870 -0.008 0.000 1.084 215 L CA 1.982 56.820 54.840 -0.003 0.000 0.779 215 L CB -0.391 41.665 42.059 -0.005 0.000 0.890 215 L HN 0.967 nan 8.230 nan 0.000 0.439 216 N N -1.730 116.963 118.700 -0.012 0.000 2.961 216 N HA 0.375 5.114 4.740 -0.001 0.000 0.245 216 N C -1.659 173.834 175.510 -0.027 0.000 1.404 216 N CA -0.517 52.521 53.050 -0.021 0.000 0.880 216 N CB 1.234 39.704 38.487 -0.029 0.000 1.461 216 N HN 0.057 nan 8.380 nan 0.000 0.510 217 I N 1.267 121.816 120.570 -0.035 0.000 2.686 217 I HA 0.392 4.562 4.170 -0.001 0.000 0.295 217 I C -0.756 175.322 176.117 -0.065 0.000 1.114 217 I CA -0.592 60.683 61.300 -0.041 0.000 1.038 217 I CB 2.303 40.288 38.000 -0.025 0.000 1.238 217 I HN 0.345 nan 8.210 nan 0.000 0.420 218 K N 6.886 127.229 120.400 -0.096 0.000 2.793 218 K HA 0.490 4.810 4.320 -0.001 0.000 0.269 218 K C -1.176 175.325 176.600 -0.166 0.000 1.124 218 K CA -0.364 55.834 56.287 -0.149 0.000 1.074 218 K CB 1.711 34.063 32.500 -0.246 0.000 1.322 218 K HN 0.453 nan 8.250 nan 0.000 0.532 219 I N 3.519 124.071 120.570 -0.031 0.000 2.581 219 I HA 0.381 4.551 4.170 -0.001 0.000 0.288 219 I C 0.105 176.371 176.117 0.249 0.000 1.047 219 I CA -0.488 60.873 61.300 0.102 0.000 1.374 219 I CB 0.417 38.462 38.000 0.076 0.000 1.423 219 I HN 0.555 nan 8.210 nan 0.000 0.549 220 Y N 1.246 121.612 120.300 0.111 0.000 2.750 220 Y HA 0.481 5.031 4.550 -0.001 0.000 0.335 220 Y C -0.882 175.158 175.900 0.234 0.000 1.252 220 Y CA -1.335 56.851 58.100 0.144 0.000 1.064 220 Y CB 1.656 40.161 38.460 0.075 0.000 1.321 220 Y HN 0.384 nan 8.280 nan 0.000 0.451 221 T N 1.532 116.157 114.554 0.119 0.000 2.867 221 T HA 0.408 4.757 4.350 -0.001 0.000 0.282 221 T C 0.011 174.461 174.700 -0.416 0.000 1.000 221 T CA -0.553 61.408 62.100 -0.232 0.000 1.042 221 T CB 1.285 69.974 68.868 -0.298 0.000 0.973 221 T HN 0.758 nan 8.240 nan 0.000 0.465 222 I N 2.527 122.824 120.570 -0.456 0.000 3.718 222 I HA 0.463 4.633 4.170 -0.001 0.000 0.297 222 I C 0.904 176.859 176.117 -0.270 0.000 1.220 222 I CA 0.362 61.441 61.300 -0.368 0.000 1.381 222 I CB 0.159 37.960 38.000 -0.331 0.000 1.238 222 I HN 0.729 nan 8.210 nan 0.000 0.448 223 G N 0.115 108.728 108.800 -0.311 0.000 3.354 223 G HA2 0.547 4.506 3.960 -0.001 0.000 0.174 223 G HA3 0.547 4.506 3.960 -0.001 0.000 0.174 223 G C 0.366 175.107 174.900 -0.265 0.000 1.140 223 G CA 0.358 45.319 45.100 -0.233 0.000 0.897 223 G HN 0.279 nan 8.290 nan 0.000 0.685 224 A N 0.375 123.072 122.820 -0.204 0.000 2.353 224 A HA 0.446 4.765 4.320 -0.001 0.000 0.218 224 A C -0.213 177.254 177.584 -0.194 0.000 1.760 224 A CA 1.570 53.510 52.037 -0.162 0.000 0.638 224 A CB -0.991 17.959 19.000 -0.085 0.000 1.280 224 A HN 0.412 nan 8.150 nan 0.000 0.511 225 P HA 0.045 nan 4.420 nan 0.000 0.249 225 P C -0.382 176.923 177.300 0.009 0.000 1.229 225 P CA 0.029 63.140 63.100 0.019 0.000 0.788 225 P CB -0.145 31.583 31.700 0.047 0.000 1.072 226 R N 0.319 120.704 120.500 -0.192 0.000 2.308 226 R HA 0.374 4.714 4.340 -0.001 0.000 0.305 226 R C -1.076 174.983 176.300 -0.401 0.000 1.053 226 R CA -0.172 55.831 56.100 -0.162 0.000 0.957 226 R CB 0.133 30.348 30.300 -0.143 0.000 1.022 226 R HN -0.006 nan 8.270 nan 0.000 0.461 227 Y N 0.561 120.835 120.300 -0.042 0.000 2.669 227 Y HA 0.582 5.132 4.550 -0.000 0.000 0.335 227 Y C 0.107 175.996 175.900 -0.018 0.000 1.116 227 Y CA -1.159 56.914 58.100 -0.045 0.000 1.081 227 Y CB 2.004 40.466 38.460 0.003 0.000 1.297 227 Y HN 0.585 nan 8.280 nan 0.000 0.484 228 R N 0.567 121.206 120.500 0.232 0.000 2.774 228 R HA 0.808 5.148 4.340 -0.001 0.000 0.272 228 R C -2.145 174.382 176.300 0.377 0.000 1.000 228 R CA -0.969 55.289 56.100 0.263 0.000 0.906 228 R CB 2.254 32.699 30.300 0.241 0.000 1.227 228 R HN 0.591 nan 8.270 nan 0.000 0.468 229 V N 0.166 120.220 119.914 0.233 0.000 2.487 229 V HA 0.581 4.701 4.120 -0.001 0.000 0.298 229 V C -1.307 174.825 176.094 0.064 0.000 1.028 229 V CA -0.835 61.540 62.300 0.125 0.000 0.860 229 V CB 1.787 33.651 31.823 0.068 0.000 0.991 229 V HN 0.636 nan 8.190 nan 0.000 0.427 230 D N 3.675 124.054 120.400 -0.035 0.000 2.344 230 D HA 0.635 5.275 4.640 -0.001 0.000 0.239 230 D C -0.612 175.656 176.300 -0.054 0.000 1.064 230 D CA -0.078 53.881 54.000 -0.068 0.000 0.829 230 D CB 2.063 42.750 40.800 -0.188 0.000 1.129 230 D HN 0.544 nan 8.370 nan 0.000 0.506 231 V N 2.855 122.754 119.914 -0.025 0.000 2.357 231 V HA 0.250 4.370 4.120 -0.001 0.000 0.281 231 V C -0.062 176.025 176.094 -0.012 0.000 1.015 231 V CA -0.948 61.342 62.300 -0.017 0.000 0.827 231 V CB 1.473 33.294 31.823 -0.004 0.000 1.018 231 V HN 0.416 nan 8.190 nan 0.000 0.432 232 V N 2.310 122.214 119.914 -0.017 0.000 2.350 232 V HA 1.026 5.146 4.120 -0.001 0.000 0.276 232 V C 0.447 176.538 176.094 -0.004 0.000 1.028 232 V CA 0.079 62.373 62.300 -0.011 0.000 0.860 232 V CB 0.874 32.687 31.823 -0.017 0.000 0.990 232 V HN 0.738 nan 8.190 nan 0.000 0.453 233 G N 2.987 111.788 108.800 0.002 0.000 3.042 233 G HA2 0.548 4.508 3.960 -0.001 0.000 0.278 233 G HA3 0.548 4.508 3.960 -0.001 0.000 0.278 233 G C 0.596 175.499 174.900 0.006 0.000 1.371 233 G CA 0.064 45.168 45.100 0.007 0.000 1.009 233 G HN 0.978 nan 8.290 nan 0.000 0.523 234 T N -2.411 112.147 114.554 0.007 0.000 3.043 234 T HA 0.097 4.447 4.350 -0.001 0.000 0.263 234 T C 0.713 175.417 174.700 0.006 0.000 1.094 234 T CA 0.573 62.676 62.100 0.005 0.000 1.127 234 T CB 0.019 68.889 68.868 0.003 0.000 0.905 234 T HN 0.393 nan 8.240 nan 0.000 0.490 235 N N 1.018 119.724 118.700 0.010 0.000 2.430 235 N HA 0.306 5.045 4.740 -0.001 0.000 0.290 235 N C -2.767 172.752 175.510 0.015 0.000 1.063 235 N CA -1.947 51.109 53.050 0.011 0.000 0.883 235 N CB 2.553 41.046 38.487 0.010 0.000 1.465 235 N HN -0.217 nan 8.380 nan 0.000 0.493 236 P HA -0.100 nan 4.420 nan 0.000 0.216 236 P C 0.856 178.167 177.300 0.019 0.000 1.150 236 P CA 1.470 64.579 63.100 0.015 0.000 0.843 236 P CB 0.440 32.147 31.700 0.012 0.000 0.787 237 K N -0.206 120.205 120.400 0.019 0.000 2.147 237 K HA -0.185 4.135 4.320 -0.001 0.000 0.205 237 K C 1.874 178.496 176.600 0.036 0.000 1.049 237 K CA 1.700 58.002 56.287 0.024 0.000 0.936 237 K CB -0.285 32.228 32.500 0.021 0.000 0.722 237 K HN 0.416 nan 8.250 nan 0.000 0.446 238 E N 0.173 120.396 120.200 0.039 0.000 2.385 238 E HA 0.076 4.425 4.350 -0.001 0.000 0.194 238 E C 1.742 178.374 176.600 0.055 0.000 1.013 238 E CA 0.512 56.948 56.400 0.060 0.000 0.866 238 E CB 0.060 29.793 29.700 0.054 0.000 0.832 238 E HN 0.175 nan 8.360 nan 0.000 0.500 239 A N 2.195 125.036 122.820 0.035 0.000 1.828 239 A HA -0.232 4.087 4.320 -0.001 0.000 0.215 239 A C 2.467 180.064 177.584 0.022 0.000 1.203 239 A CA 2.177 54.229 52.037 0.025 0.000 0.614 239 A CB -1.112 17.899 19.000 0.018 0.000 0.844 239 A HN 0.369 nan 8.150 nan 0.000 0.445 240 S N -0.568 115.143 115.700 0.020 0.000 2.507 240 S HA -0.107 4.363 4.470 -0.001 0.000 0.235 240 S C 1.507 176.114 174.600 0.010 0.000 0.988 240 S CA 1.147 59.355 58.200 0.013 0.000 0.944 240 S CB -0.296 62.912 63.200 0.013 0.000 0.762 240 S HN 0.516 nan 8.310 nan 0.000 0.526 241 E N 2.157 122.374 120.200 0.029 0.000 2.023 241 E HA -0.079 4.270 4.350 -0.001 0.000 0.196 241 E C 2.394 178.980 176.600 -0.024 0.000 1.003 241 E CA 1.605 58.028 56.400 0.039 0.000 0.809 241 E CB -0.635 29.139 29.700 0.124 0.000 0.755 241 E HN 0.679 nan 8.360 nan 0.000 0.449 242 A N 1.044 123.859 122.820 -0.008 0.000 1.935 242 A HA 0.003 4.322 4.320 -0.001 0.000 0.214 242 A C 2.286 179.839 177.584 -0.051 0.000 1.178 242 A CA 0.494 52.496 52.037 -0.059 0.000 0.640 242 A CB -0.611 18.390 19.000 0.001 0.000 0.825 242 A HN 0.248 nan 8.150 nan 0.000 0.447 243 L N -0.035 121.176 121.223 -0.021 0.000 2.129 243 L HA -0.277 4.063 4.340 -0.001 0.000 0.212 243 L C 1.926 178.781 176.870 -0.024 0.000 1.087 243 L CA 2.127 56.958 54.840 -0.015 0.000 0.757 243 L CB -0.318 41.740 42.059 -0.001 0.000 0.896 243 L HN 0.414 nan 8.230 nan 0.000 0.434 244 N N -0.675 118.004 118.700 -0.034 0.000 2.250 244 N HA -0.151 4.589 4.740 -0.001 0.000 0.181 244 N C 1.715 177.188 175.510 -0.061 0.000 1.017 244 N CA 1.016 54.043 53.050 -0.038 0.000 0.866 244 N CB -0.048 38.418 38.487 -0.035 0.000 0.985 244 N HN 0.421 nan 8.380 nan 0.000 0.429 245 Q N 0.015 119.756 119.800 -0.098 0.000 2.226 245 Q HA -0.021 4.319 4.340 -0.001 0.000 0.204 245 Q C 1.578 177.523 176.000 -0.091 0.000 0.975 245 Q CA 0.804 56.528 55.803 -0.133 0.000 0.866 245 Q CB 0.029 28.624 28.738 -0.237 0.000 0.915 245 Q HN 0.455 nan 8.270 nan 0.000 0.440 246 I N 0.326 120.856 120.570 -0.066 0.000 2.130 246 I HA -0.255 3.915 4.170 -0.001 0.000 0.234 246 I C 2.185 178.280 176.117 -0.037 0.000 1.067 246 I CA 1.029 62.301 61.300 -0.046 0.000 1.339 246 I CB -0.314 37.668 38.000 -0.030 0.000 1.073 246 I HN 0.153 nan 8.210 nan 0.000 0.405 247 I N 0.467 121.020 120.570 -0.027 0.000 2.185 247 I HA -0.398 3.772 4.170 -0.001 0.000 0.246 247 I C 2.828 178.929 176.117 -0.026 0.000 1.088 247 I CA 1.695 62.984 61.300 -0.020 0.000 1.347 247 I CB -0.515 37.479 38.000 -0.010 0.000 1.041 247 I HN 0.315 nan 8.210 nan 0.000 0.415 248 S N 1.033 116.713 115.700 -0.034 0.000 2.372 248 S HA -0.286 4.184 4.470 -0.001 0.000 0.227 248 S C 1.661 176.240 174.600 -0.035 0.000 1.044 248 S CA 2.500 60.678 58.200 -0.037 0.000 1.050 248 S CB -0.571 62.597 63.200 -0.052 0.000 0.901 248 S HN 0.559 nan 8.310 nan 0.000 0.447 249 N N 0.079 118.755 118.700 -0.039 0.000 2.376 249 N HA 0.172 4.912 4.740 -0.001 0.000 0.177 249 N C 1.790 177.282 175.510 -0.031 0.000 1.024 249 N CA 0.751 53.780 53.050 -0.035 0.000 0.893 249 N CB -0.113 38.350 38.487 -0.039 0.000 0.980 249 N HN 0.313 nan 8.380 nan 0.000 0.439 250 L N 1.197 122.401 121.223 -0.032 0.000 1.989 250 L HA -0.195 4.145 4.340 -0.001 0.000 0.211 250 L C 2.137 178.989 176.870 -0.030 0.000 1.071 250 L CA 1.262 56.082 54.840 -0.034 0.000 0.749 250 L CB -0.515 41.523 42.059 -0.036 0.000 0.890 250 L HN 0.196 nan 8.230 nan 0.000 0.431 251 I N -0.470 120.085 120.570 -0.024 0.000 2.118 251 I HA -0.317 3.853 4.170 -0.001 0.000 0.241 251 I C 2.631 178.737 176.117 -0.018 0.000 1.070 251 I CA 1.245 62.534 61.300 -0.019 0.000 1.327 251 I CB -0.469 37.522 38.000 -0.015 0.000 1.034 251 I HN 0.256 nan 8.210 nan 0.000 0.405 252 K N 1.175 121.563 120.400 -0.020 0.000 1.965 252 K HA -0.067 4.253 4.320 -0.001 0.000 0.214 252 K C 2.089 178.678 176.600 -0.018 0.000 1.046 252 K CA 1.615 57.891 56.287 -0.018 0.000 0.944 252 K CB -0.919 31.570 32.500 -0.019 0.000 0.726 252 K HN 0.318 nan 8.250 nan 0.000 0.441 253 I N 1.258 121.815 120.570 -0.021 0.000 2.151 253 I HA -0.245 3.924 4.170 -0.001 0.000 0.243 253 I C 2.506 178.610 176.117 -0.022 0.000 1.080 253 I CA 1.691 62.978 61.300 -0.021 0.000 1.339 253 I CB -0.915 37.071 38.000 -0.024 0.000 1.039 253 I HN 0.322 nan 8.210 nan 0.000 0.409 254 G N 0.556 109.340 108.800 -0.025 0.000 2.440 254 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 254 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 254 G C 1.691 176.579 174.900 -0.020 0.000 1.154 254 G CA 0.881 45.965 45.100 -0.027 0.000 0.767 254 G HN 0.329 nan 8.290 nan 0.000 0.552 255 K N 0.185 120.575 120.400 -0.016 0.000 2.439 255 K HA 0.025 4.345 4.320 -0.001 0.000 0.197 255 K C 2.048 178.642 176.600 -0.011 0.000 1.041 255 K CA 0.862 57.142 56.287 -0.012 0.000 0.970 255 K CB 0.045 32.539 32.500 -0.011 0.000 0.773 255 K HN 0.324 nan 8.250 nan 0.000 0.479 256 E N 0.066 120.259 120.200 -0.013 0.000 2.478 256 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 256 E C 0.270 176.863 176.600 -0.011 0.000 1.045 256 E CA 0.518 56.911 56.400 -0.011 0.000 0.868 256 E CB 0.553 30.246 29.700 -0.012 0.000 0.885 256 E HN 0.175 nan 8.360 nan 0.000 0.505 257 E N -1.157 119.035 120.200 -0.012 0.000 2.714 257 E HA 0.119 4.469 4.350 -0.001 0.000 0.219 257 E C 0.046 176.640 176.600 -0.011 0.000 0.979 257 E CA 0.560 56.953 56.400 -0.012 0.000 1.092 257 E CB -0.037 29.654 29.700 -0.015 0.000 1.049 257 E HN 0.321 nan 8.360 nan 0.000 0.487 258 N N 0.055 118.749 118.700 -0.010 0.000 2.818 258 N HA -0.165 4.574 4.740 -0.001 0.000 0.250 258 N C -0.010 175.494 175.510 -0.010 0.000 1.108 258 N CA 0.871 53.916 53.050 -0.008 0.000 0.745 258 N CB -2.190 36.293 38.487 -0.006 0.000 1.104 258 N HN 0.001 nan 8.380 nan 0.000 0.557 259 V N 0.693 120.598 119.914 -0.014 0.000 2.311 259 V HA 0.396 4.516 4.120 -0.001 0.000 0.275 259 V C 0.119 176.203 176.094 -0.017 0.000 1.022 259 V CA -0.717 61.571 62.300 -0.019 0.000 0.830 259 V CB 1.463 33.267 31.823 -0.031 0.000 1.012 259 V HN 0.548 nan 8.190 nan 0.000 0.452 260 D N 6.347 126.741 120.400 -0.010 0.000 2.402 260 D HA 0.253 4.892 4.640 -0.001 0.000 0.235 260 D C -0.128 176.170 176.300 -0.003 0.000 1.226 260 D CA -0.079 53.918 54.000 -0.004 0.000 0.918 260 D CB 0.279 41.081 40.800 0.003 0.000 1.043 260 D HN 0.594 nan 8.370 nan 0.000 0.506 261 I N 1.077 121.642 120.570 -0.009 0.000 2.439 261 I HA 0.421 4.591 4.170 -0.001 0.000 0.283 261 I C 0.058 176.175 176.117 -0.000 0.000 1.023 261 I CA -0.808 60.487 61.300 -0.008 0.000 1.100 261 I CB 1.435 39.417 38.000 -0.031 0.000 1.238 261 I HN 0.112 nan 8.210 nan 0.000 0.445 262 S N 5.106 120.813 115.700 0.011 0.000 2.713 262 S HA 0.798 5.268 4.470 -0.001 0.000 0.296 262 S C -0.402 174.209 174.600 0.017 0.000 1.114 262 S CA -0.726 57.480 58.200 0.011 0.000 0.997 262 S CB 2.274 65.481 63.200 0.012 0.000 1.249 262 S HN 0.669 nan 8.310 nan 0.000 0.534 263 V N -0.035 119.889 119.914 0.016 0.000 2.841 263 V HA 0.656 4.776 4.120 -0.001 0.000 0.310 263 V C -1.442 174.664 176.094 0.018 0.000 1.090 263 V CA -0.706 61.605 62.300 0.020 0.000 0.930 263 V CB 2.060 33.891 31.823 0.015 0.000 1.014 263 V HN 0.796 nan 8.190 nan 0.000 0.425 264 V N 6.088 126.015 119.914 0.023 0.000 2.435 264 V HA 0.425 4.545 4.120 -0.001 0.000 0.263 264 V C 0.825 176.930 176.094 0.019 0.000 1.087 264 V CA -0.162 62.149 62.300 0.018 0.000 1.253 264 V CB 0.343 32.176 31.823 0.017 0.000 1.462 264 V HN 1.121 nan 8.190 nan 0.000 0.547 265 K N 1.345 121.755 120.400 0.017 0.000 2.579 265 K HA 0.386 4.706 4.320 -0.001 0.000 0.277 265 K C 0.274 176.885 176.600 0.017 0.000 0.985 265 K CA 1.414 57.711 56.287 0.017 0.000 1.088 265 K CB -0.603 31.904 32.500 0.012 0.000 0.836 265 K HN 1.281 nan 8.250 nan 0.000 0.487 266 K N 0.000 120.412 120.400 0.021 0.000 2.780 266 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 266 K CA 0.000 56.299 56.287 0.021 0.000 0.838 266 K CB 0.000 32.511 32.500 0.018 0.000 1.064 266 K HN 0.000 nan 8.250 nan 0.000 0.543