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 2o3g_1_A DATA FIRST_RESID 180 DATA SEQUENCE ESLTVEGALE YVELAPQLNL PQQEEDADFH TVAGLIXEEL QTIPDVGDFA DATA SEQUENCE DFHGWRFEVV EKEGQRIERV KITKLP 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 180 E HA 0.000 nan 4.350 nan 0.000 0.000 180 E C 0.000 176.602 176.600 0.004 0.000 0.000 180 E CA 0.000 56.402 56.400 0.004 0.000 0.000 180 E CB 0.000 29.703 29.700 0.005 0.000 0.000 181 S N 3.020 118.722 115.700 0.003 0.000 4.232 181 S HA -0.173 4.297 4.470 0.001 0.000 0.501 181 S C 0.804 175.406 174.600 0.005 0.000 0.873 181 S CA 0.649 58.851 58.200 0.004 0.000 1.564 181 S CB -0.876 62.325 63.200 0.002 0.000 1.069 181 S HN 0.632 nan 8.310 nan 0.000 0.541 182 L N 0.219 121.445 121.223 0.006 0.000 3.315 182 L HA -0.154 4.186 4.340 0.001 0.000 0.667 182 L C 0.433 177.303 176.870 0.000 0.000 1.285 182 L CA 0.684 55.527 54.840 0.006 0.000 1.127 182 L CB -2.398 39.669 42.059 0.014 0.000 1.759 182 L HN 1.128 nan 8.230 nan 0.000 0.886 183 T N -2.014 112.540 114.554 0.001 0.000 2.916 183 T HA 0.860 5.210 4.350 0.001 0.000 0.305 183 T C -0.230 174.474 174.700 0.006 0.000 1.119 183 T CA -0.267 61.837 62.100 0.007 0.000 1.008 183 T CB 2.807 71.682 68.868 0.012 0.000 1.129 183 T HN 0.544 nan 8.240 nan 0.000 0.480 184 V N -0.823 119.101 119.914 0.016 0.000 3.102 184 V HA 0.790 4.910 4.120 0.001 0.000 0.312 184 V C -0.217 175.888 176.094 0.019 0.000 1.135 184 V CA -1.563 60.745 62.300 0.012 0.000 1.022 184 V CB 1.645 33.475 31.823 0.011 0.000 1.056 184 V HN 1.189 nan 8.190 nan 0.000 0.436 185 E N 1.365 121.572 120.200 0.011 0.000 2.376 185 E HA 0.333 4.684 4.350 0.001 0.000 0.266 185 E C 1.296 177.902 176.600 0.010 0.000 1.009 185 E CA 0.028 56.434 56.400 0.011 0.000 0.902 185 E CB 1.065 30.769 29.700 0.007 0.000 0.972 185 E HN 1.120 nan 8.360 nan 0.000 0.439 186 G N 3.519 112.324 108.800 0.009 0.000 2.852 186 G HA2 -0.375 3.586 3.960 0.001 0.000 0.225 186 G HA3 -0.375 3.586 3.960 0.001 0.000 0.225 186 G C 1.081 175.978 174.900 -0.006 0.000 1.080 186 G CA 1.018 46.116 45.100 -0.003 0.000 0.729 186 G HN 0.709 nan 8.290 nan 0.000 0.636 187 A N -0.797 122.025 122.820 0.004 0.000 2.564 187 A HA 0.599 4.919 4.320 0.001 0.000 0.279 187 A C 0.734 178.327 177.584 0.016 0.000 1.232 187 A CA -0.466 51.578 52.037 0.011 0.000 0.950 187 A CB 0.186 19.191 19.000 0.009 0.000 1.138 187 A HN 0.293 nan 8.150 nan 0.000 0.526 188 L N 1.128 122.358 121.223 0.011 0.000 2.485 188 L HA 0.103 4.443 4.340 0.001 0.000 0.275 188 L C -0.046 176.845 176.870 0.034 0.000 1.207 188 L CA 0.237 55.084 54.840 0.011 0.000 0.855 188 L CB 0.649 42.706 42.059 -0.003 0.000 1.114 188 L HN 0.408 nan 8.230 nan 0.000 0.485 189 E N 3.384 123.612 120.200 0.047 0.000 2.259 189 E HA -0.065 4.285 4.350 0.001 0.000 0.281 189 E C 0.143 176.808 176.600 0.109 0.000 1.037 189 E CA -0.046 56.414 56.400 0.100 0.000 0.854 189 E CB 0.796 30.548 29.700 0.087 0.000 1.051 189 E HN 0.493 nan 8.360 nan 0.000 0.409 190 Y N 3.669 123.992 120.300 0.039 0.000 2.172 190 Y HA -0.340 4.210 4.550 0.001 0.000 0.280 190 Y C 1.770 177.683 175.900 0.021 0.000 1.209 190 Y CA 1.649 59.768 58.100 0.032 0.000 1.171 190 Y CB 0.119 38.632 38.460 0.088 0.000 0.965 190 Y HN 0.401 nan 8.280 nan 0.000 0.520 191 V N -0.006 120.046 119.914 0.231 0.000 2.913 191 V HA -0.181 3.939 4.120 0.001 0.000 0.260 191 V C 1.946 178.057 176.094 0.027 0.000 1.098 191 V CA 1.887 64.271 62.300 0.141 0.000 1.121 191 V CB -0.284 31.618 31.823 0.132 0.000 0.714 191 V HN 0.405 nan 8.190 nan 0.000 0.487 192 E N -0.809 119.390 120.200 -0.001 0.000 2.132 192 E HA 0.059 4.409 4.350 0.001 0.000 0.193 192 E C 2.104 178.656 176.600 -0.079 0.000 0.951 192 E CA 0.320 56.703 56.400 -0.027 0.000 0.843 192 E CB -0.108 29.587 29.700 -0.008 0.000 0.807 192 E HN 0.402 nan 8.360 nan 0.000 0.467 193 L N 0.921 122.068 121.223 -0.127 0.000 1.976 193 L HA -0.181 4.160 4.340 0.001 0.000 0.209 193 L C 2.345 179.059 176.870 -0.260 0.000 1.071 193 L CA 1.681 56.410 54.840 -0.186 0.000 0.746 193 L CB -0.487 41.441 42.059 -0.219 0.000 0.890 193 L HN 0.051 nan 8.230 nan 0.000 0.432 194 A N 0.569 123.144 122.820 -0.410 0.000 1.892 194 A HA -0.173 4.147 4.320 0.001 0.000 0.218 194 A C -0.321 177.152 177.584 -0.185 0.000 1.188 194 A CA 2.019 53.800 52.037 -0.425 0.000 0.631 194 A CB -2.022 16.583 19.000 -0.659 0.000 0.822 194 A HN 0.406 nan 8.150 nan 0.000 0.447 195 P HA -0.114 nan 4.420 nan 0.000 0.225 195 P C 1.267 178.539 177.300 -0.048 0.000 1.148 195 P CA 1.227 64.297 63.100 -0.049 0.000 0.779 195 P CB -0.043 31.639 31.700 -0.029 0.000 0.780 196 Q N -1.355 118.397 119.800 -0.080 0.000 2.250 196 Q HA 0.056 4.397 4.340 0.001 0.000 0.200 196 Q C 0.834 176.796 176.000 -0.063 0.000 0.941 196 Q CA 0.652 56.419 55.803 -0.060 0.000 0.872 196 Q CB -0.172 28.522 28.738 -0.072 0.000 0.965 196 Q HN 0.152 nan 8.270 nan 0.000 0.480 197 L N 1.521 122.662 121.223 -0.137 0.000 2.688 197 L HA 0.097 4.438 4.340 0.001 0.000 0.234 197 L C -0.315 176.585 176.870 0.050 0.000 1.192 197 L CA 0.233 54.992 54.840 -0.133 0.000 0.984 197 L CB -0.486 41.237 42.059 -0.559 0.000 1.232 197 L HN 0.130 nan 8.230 nan 0.000 0.465 198 N N 0.245 118.973 118.700 0.046 0.000 2.696 198 N HA -0.250 4.490 4.740 0.001 0.000 0.254 198 N C 0.099 175.672 175.510 0.106 0.000 0.988 198 N CA 0.778 53.877 53.050 0.080 0.000 0.775 198 N CB -1.233 37.328 38.487 0.123 0.000 0.933 198 N HN 0.358 nan 8.380 nan 0.000 0.539 199 L N 0.481 121.720 121.223 0.026 0.000 2.473 199 L HA 0.201 4.542 4.340 0.001 0.000 0.268 199 L C -1.160 175.775 176.870 0.108 0.000 1.215 199 L CA -1.172 53.721 54.840 0.089 0.000 0.823 199 L CB -0.010 42.052 42.059 0.005 0.000 1.099 199 L HN 0.046 nan 8.230 nan 0.000 0.483 200 P HA 0.052 nan 4.420 nan 0.000 0.279 200 P C -1.060 176.327 177.300 0.145 0.000 1.239 200 P CA -0.638 62.478 63.100 0.027 0.000 0.789 200 P CB 1.124 32.705 31.700 -0.198 0.000 0.933 201 Q N 2.667 122.534 119.800 0.112 0.000 2.348 201 Q HA -0.115 4.225 4.340 0.001 0.000 0.331 201 Q C -0.101 175.922 176.000 0.039 0.000 1.099 201 Q CA 0.982 56.849 55.803 0.106 0.000 1.021 201 Q CB 0.170 28.942 28.738 0.056 0.000 1.166 201 Q HN 0.419 nan 8.270 nan 0.000 0.393 202 Q N 2.432 122.220 119.800 -0.019 0.000 2.260 202 Q HA 0.320 4.660 4.340 0.001 0.000 0.238 202 Q C -0.230 175.701 176.000 -0.115 0.000 0.948 202 Q CA -1.025 54.681 55.803 -0.161 0.000 0.895 202 Q CB 0.771 29.260 28.738 -0.415 0.000 1.218 202 Q HN 0.667 nan 8.270 nan 0.000 0.470 203 E N 1.376 121.499 120.200 -0.129 0.000 2.391 203 E HA -0.033 4.317 4.350 0.001 0.000 0.255 203 E C 0.023 176.556 176.600 -0.111 0.000 1.187 203 E CA -0.110 56.234 56.400 -0.095 0.000 0.941 203 E CB 0.383 30.036 29.700 -0.079 0.000 1.010 203 E HN 0.751 nan 8.360 nan 0.000 0.458 204 E N 0.595 120.750 120.200 -0.074 0.000 2.085 204 E HA -0.213 4.138 4.350 0.001 0.000 0.194 204 E C 1.032 177.582 176.600 -0.084 0.000 0.994 204 E CA 1.492 57.853 56.400 -0.066 0.000 0.801 204 E CB -0.110 29.567 29.700 -0.039 0.000 0.743 204 E HN 0.633 nan 8.360 nan 0.000 0.453 205 D N 1.379 121.727 120.400 -0.087 0.000 2.355 205 D HA 0.004 4.644 4.640 0.001 0.000 0.253 205 D C -0.115 176.097 176.300 -0.148 0.000 1.187 205 D CA 0.146 54.093 54.000 -0.088 0.000 0.900 205 D CB -0.459 40.304 40.800 -0.062 0.000 0.915 205 D HN 0.040 nan 8.370 nan 0.000 0.516 206 A N 1.172 123.859 122.820 -0.221 0.000 2.568 206 A HA -0.163 4.158 4.320 0.001 0.000 0.273 206 A C 0.876 178.202 177.584 -0.430 0.000 0.978 206 A CA 0.438 52.231 52.037 -0.408 0.000 0.946 206 A CB -0.040 18.687 19.000 -0.455 0.000 0.842 206 A HN 0.284 nan 8.150 nan 0.000 0.484 207 D N 1.342 121.456 120.400 -0.476 0.000 2.349 207 D HA 0.265 4.906 4.640 0.001 0.000 0.224 207 D C -0.045 176.119 176.300 -0.226 0.000 1.029 207 D CA 1.080 54.907 54.000 -0.288 0.000 0.879 207 D CB -0.249 40.495 40.800 -0.094 0.000 0.906 207 D HN 0.617 nan 8.370 nan 0.000 0.528 208 F N -2.672 117.028 119.950 -0.417 0.000 2.741 208 F HA 0.404 4.931 4.527 0.000 0.000 0.311 208 F C -0.204 175.233 175.800 -0.606 0.000 1.149 208 F CA -1.070 56.708 58.000 -0.371 0.000 0.930 208 F CB 0.707 39.554 39.000 -0.255 0.000 1.312 208 F HN -0.304 nan 8.300 nan 0.000 0.450 209 H N -1.146 118.027 119.070 0.171 0.000 3.233 209 H HA 0.367 4.924 4.556 0.000 0.000 0.263 209 H C -0.122 175.316 175.328 0.183 0.000 1.168 209 H CA 0.512 56.623 56.048 0.104 0.000 1.159 209 H CB 0.869 30.652 29.762 0.035 0.000 1.593 209 H HN 0.871 nan 8.280 nan 0.000 0.580 210 T N -3.085 111.638 114.554 0.281 0.000 2.864 210 T HA 0.293 4.644 4.350 0.001 0.000 0.299 210 T C 1.140 175.823 174.700 -0.027 0.000 1.166 210 T CA -0.606 61.574 62.100 0.133 0.000 1.007 210 T CB 1.444 70.358 68.868 0.077 0.000 1.219 210 T HN -0.166 nan 8.240 nan 0.000 0.506 211 V N 1.509 121.379 119.914 -0.075 0.000 2.282 211 V HA -0.155 3.966 4.120 0.001 0.000 0.249 211 V C 3.181 179.117 176.094 -0.264 0.000 1.057 211 V CA 2.630 64.800 62.300 -0.215 0.000 1.032 211 V CB -1.649 30.126 31.823 -0.080 0.000 0.645 211 V HN 1.084 nan 8.190 nan 0.000 0.447 212 A N 0.571 123.310 122.820 -0.135 0.000 1.902 212 A HA -0.089 4.232 4.320 0.001 0.000 0.217 212 A C 2.447 179.924 177.584 -0.179 0.000 1.181 212 A CA 2.008 53.973 52.037 -0.120 0.000 0.623 212 A CB -1.315 17.655 19.000 -0.051 0.000 0.818 212 A HN 0.547 nan 8.150 nan 0.000 0.443 213 G N 0.171 108.878 108.800 -0.153 0.000 2.440 213 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 213 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 213 G C 1.464 176.100 174.900 -0.440 0.000 1.154 213 G CA 1.278 46.298 45.100 -0.134 0.000 0.767 213 G HN 0.593 nan 8.290 nan 0.000 0.552 214 L N 1.236 121.883 121.223 -0.960 0.000 1.990 214 L HA 0.027 4.367 4.340 0.001 0.000 0.213 214 L C 1.699 178.053 176.870 -0.860 0.000 1.072 214 L CA 0.776 54.610 54.840 -1.676 0.000 0.755 214 L CB -1.039 39.926 42.059 -1.823 0.000 0.889 214 L HN 0.236 nan 8.230 nan 0.000 0.432 218 E N 1.078 121.241 120.200 -0.061 0.000 2.031 218 E HA -0.110 4.240 4.350 0.001 0.000 0.193 218 E C 2.173 178.759 176.600 -0.022 0.000 0.994 218 E CA 1.670 58.071 56.400 0.002 0.000 0.800 218 E CB -0.124 29.600 29.700 0.041 0.000 0.752 218 E HN 0.374 nan 8.360 nan 0.000 0.447 219 L N 0.376 121.563 121.223 -0.059 0.000 2.079 219 L HA -0.185 4.155 4.340 0.001 0.000 0.210 219 L C 0.810 177.654 176.870 -0.043 0.000 1.081 219 L CA 0.897 55.697 54.840 -0.068 0.000 0.752 219 L CB -0.251 41.755 42.059 -0.088 0.000 0.896 219 L HN 0.142 nan 8.230 nan 0.000 0.433 220 Q N -0.169 119.611 119.800 -0.033 0.000 2.502 220 Q HA -0.191 4.149 4.340 0.001 0.000 0.273 220 Q C 0.137 176.122 176.000 -0.024 0.000 1.127 220 Q CA 1.352 57.144 55.803 -0.020 0.000 0.952 220 Q CB -2.251 26.481 28.738 -0.010 0.000 1.333 220 Q HN 0.586 nan 8.270 nan 0.000 0.494 221 T N -1.973 112.561 114.554 -0.033 0.000 2.693 221 T HA 0.577 4.927 4.350 0.001 0.000 0.304 221 T C -1.050 173.631 174.700 -0.031 0.000 1.471 221 T CA -0.790 61.293 62.100 -0.029 0.000 0.993 221 T CB 1.160 70.010 68.868 -0.030 0.000 1.554 221 T HN 0.113 nan 8.240 nan 0.000 0.496 222 I N 3.840 124.396 120.570 -0.024 0.000 2.379 222 I HA 0.312 4.483 4.170 0.001 0.000 0.290 222 I C -1.897 174.205 176.117 -0.024 0.000 1.063 222 I CA -2.386 58.901 61.300 -0.022 0.000 1.351 222 I CB 0.083 38.075 38.000 -0.014 0.000 1.410 222 I HN 0.467 nan 8.210 nan 0.000 0.505 223 P HA 0.192 nan 4.420 nan 0.000 0.276 223 P C -0.428 176.867 177.300 -0.009 0.000 1.235 223 P CA -0.269 62.815 63.100 -0.027 0.000 0.772 223 P CB 1.250 32.932 31.700 -0.030 0.000 0.871 224 D N 1.277 121.675 120.400 -0.004 0.000 2.398 224 D HA 0.092 4.732 4.640 0.001 0.000 0.247 224 D C 0.418 176.733 176.300 0.025 0.000 1.227 224 D CA -0.299 53.707 54.000 0.010 0.000 0.980 224 D CB 0.769 41.576 40.800 0.012 0.000 1.106 224 D HN 0.066 nan 8.370 nan 0.000 0.493 225 V N 0.517 120.448 119.914 0.029 0.000 2.788 225 V HA 0.234 4.354 4.120 0.001 0.000 0.307 225 V C 1.660 177.791 176.094 0.061 0.000 1.069 225 V CA 1.329 63.654 62.300 0.042 0.000 1.173 225 V CB 0.514 32.357 31.823 0.034 0.000 0.925 225 V HN 0.923 nan 8.190 nan 0.000 0.492 226 G N 3.411 112.264 108.800 0.087 0.000 2.189 226 G HA2 -0.224 3.737 3.960 0.001 0.000 0.267 226 G HA3 -0.224 3.737 3.960 0.001 0.000 0.267 226 G C -0.046 174.973 174.900 0.199 0.000 0.975 226 G CA 0.307 45.485 45.100 0.131 0.000 0.644 226 G HN 0.736 nan 8.290 nan 0.000 0.537 227 D N 0.093 120.570 120.400 0.128 0.000 2.339 227 D HA 0.631 5.272 4.640 0.001 0.000 0.245 227 D C 0.518 176.913 176.300 0.159 0.000 1.115 227 D CA 0.573 54.612 54.000 0.064 0.000 0.917 227 D CB 0.583 41.359 40.800 -0.041 0.000 1.192 227 D HN 0.528 nan 8.370 nan 0.000 0.428 228 F N -1.482 118.500 119.950 0.053 0.000 2.686 228 F HA 0.789 5.317 4.527 0.001 0.000 0.311 228 F C -1.513 174.347 175.800 0.100 0.000 1.128 228 F CA -1.428 56.623 58.000 0.086 0.000 0.946 228 F CB 1.078 40.130 39.000 0.087 0.000 1.336 228 F HN 0.297 nan 8.300 nan 0.000 0.457 229 A N 1.153 124.152 122.820 0.298 0.000 2.393 229 A HA 0.694 5.014 4.320 0.001 0.000 0.306 229 A C -1.848 176.016 177.584 0.467 0.000 1.050 229 A CA -0.693 51.470 52.037 0.210 0.000 0.724 229 A CB 1.161 20.208 19.000 0.079 0.000 1.248 229 A HN 0.696 nan 8.150 nan 0.000 0.424 230 D N 0.799 121.451 120.400 0.420 0.000 2.198 230 D HA 0.592 5.232 4.640 0.001 0.000 0.245 230 D C -1.311 175.300 176.300 0.518 0.000 1.079 230 D CA 0.602 54.883 54.000 0.468 0.000 0.854 230 D CB 1.357 42.361 40.800 0.340 0.000 1.148 230 D HN 0.347 nan 8.370 nan 0.000 0.456 231 F N 1.484 121.695 119.950 0.435 0.000 2.607 231 F HA 0.176 4.703 4.527 0.000 0.000 0.322 231 F C -0.342 175.799 175.800 0.568 0.000 1.176 231 F CA -0.689 57.577 58.000 0.444 0.000 0.977 231 F CB 0.765 40.012 39.000 0.412 0.000 1.242 231 F HN 0.432 nan 8.300 nan 0.000 0.465 232 H N 3.973 122.988 119.070 -0.091 0.000 2.557 232 H HA -0.091 4.465 4.556 0.001 0.000 0.319 232 H C 1.217 176.696 175.328 0.252 0.000 1.102 232 H CA 1.567 57.614 56.048 -0.002 0.000 1.126 232 H CB -0.965 28.730 29.762 -0.112 0.000 1.498 232 H HN 1.281 nan 8.280 nan 0.000 0.411 233 G N -3.120 105.807 108.800 0.212 0.000 2.175 233 G HA2 -0.267 3.693 3.960 0.001 0.000 0.244 233 G HA3 -0.267 3.693 3.960 0.001 0.000 0.244 233 G C -0.041 174.777 174.900 -0.137 0.000 0.982 233 G CA 0.097 45.199 45.100 0.004 0.000 0.641 233 G HN 0.454 nan 8.290 nan 0.000 0.527 234 W N -0.626 120.773 121.300 0.166 0.000 2.902 234 W HA 0.821 5.481 4.660 0.000 0.000 0.346 234 W C 0.335 176.894 176.519 0.066 0.000 1.139 234 W CA -1.249 56.119 57.345 0.039 0.000 1.139 234 W CB 1.146 30.583 29.460 -0.038 0.000 1.439 234 W HN 0.211 nan 8.180 nan 0.000 0.558 235 R N 1.167 121.742 120.500 0.125 0.000 2.637 235 R HA 0.716 5.057 4.340 0.001 0.000 0.291 235 R C -1.841 174.397 176.300 -0.103 0.000 0.963 235 R CA -0.531 55.652 56.100 0.138 0.000 0.901 235 R CB 0.933 31.256 30.300 0.039 0.000 1.160 235 R HN 0.447 nan 8.270 nan 0.000 0.457 236 F N 1.954 122.041 119.950 0.229 0.000 2.507 236 F HA 0.352 4.879 4.527 0.000 0.000 0.328 236 F C -0.232 175.668 175.800 0.168 0.000 1.136 236 F CA -0.528 57.555 58.000 0.138 0.000 0.930 236 F CB 2.143 41.177 39.000 0.056 0.000 1.166 236 F HN 0.460 nan 8.300 nan 0.000 0.436 237 E N 2.655 123.012 120.200 0.262 0.000 2.256 237 E HA 0.483 4.833 4.350 0.001 0.000 0.268 237 E C -1.560 175.133 176.600 0.155 0.000 0.877 237 E CA -0.926 55.616 56.400 0.236 0.000 0.757 237 E CB 2.551 32.353 29.700 0.170 0.000 1.183 237 E HN 0.496 nan 8.360 nan 0.000 0.418 238 V N 5.890 125.886 119.914 0.137 0.000 2.455 238 V HA 0.180 4.300 4.120 0.001 0.000 0.273 238 V C 0.500 176.637 176.094 0.071 0.000 1.045 238 V CA 0.354 62.705 62.300 0.084 0.000 0.976 238 V CB 0.873 32.730 31.823 0.057 0.000 0.993 238 V HN 0.643 nan 8.190 nan 0.000 0.475 239 V N 2.631 122.578 119.914 0.055 0.000 2.908 239 V HA 0.474 4.595 4.120 0.001 0.000 0.240 239 V C 0.851 176.964 176.094 0.032 0.000 1.117 239 V CA 0.564 62.890 62.300 0.043 0.000 1.133 239 V CB -0.272 31.572 31.823 0.036 0.000 0.857 239 V HN 0.854 nan 8.190 nan 0.000 0.478 240 E N 1.357 121.573 120.200 0.028 0.000 2.176 240 E HA 0.376 4.726 4.350 0.001 0.000 0.267 240 E C -1.077 175.534 176.600 0.018 0.000 0.893 240 E CA -0.687 55.725 56.400 0.021 0.000 0.761 240 E CB 1.403 31.113 29.700 0.017 0.000 1.133 240 E HN 0.345 nan 8.360 nan 0.000 0.409 241 K N 3.198 123.607 120.400 0.016 0.000 2.211 241 K HA 0.167 4.487 4.320 0.001 0.000 0.275 241 K C -0.463 176.143 176.600 0.009 0.000 1.024 241 K CA -0.569 55.724 56.287 0.011 0.000 0.887 241 K CB 1.563 34.069 32.500 0.010 0.000 1.084 241 K HN 0.430 nan 8.250 nan 0.000 0.463 242 E N 2.004 122.208 120.200 0.007 0.000 1.993 242 E HA 0.251 4.601 4.350 0.001 0.000 0.271 242 E C 0.639 177.241 176.600 0.004 0.000 1.008 242 E CA 0.358 56.761 56.400 0.005 0.000 0.814 242 E CB 0.095 29.798 29.700 0.005 0.000 1.098 242 E HN 0.794 nan 8.360 nan 0.000 0.407 243 G N 4.237 113.040 108.800 0.004 0.000 2.557 243 G HA2 -0.432 3.528 3.960 0.001 0.000 0.292 243 G HA3 -0.432 3.528 3.960 0.001 0.000 0.292 243 G C 0.701 175.603 174.900 0.002 0.000 1.162 243 G CA 0.501 45.602 45.100 0.003 0.000 0.964 243 G HN 0.542 nan 8.290 nan 0.000 0.541 244 Q N 0.467 120.267 119.800 0.001 0.000 2.217 244 Q HA 0.372 4.712 4.340 0.001 0.000 0.217 244 Q C 1.086 177.086 176.000 -0.001 0.000 0.844 244 Q CA 0.400 56.203 55.803 -0.000 0.000 0.957 244 Q CB 0.303 29.040 28.738 -0.001 0.000 1.127 244 Q HN 0.584 nan 8.270 nan 0.000 0.503 245 R N 0.215 120.715 120.500 0.000 0.000 2.404 245 R HA 0.379 4.719 4.340 0.001 0.000 0.291 245 R C -0.778 175.522 176.300 0.001 0.000 1.025 245 R CA -0.452 55.648 56.100 -0.000 0.000 0.991 245 R CB 0.604 30.905 30.300 0.001 0.000 1.053 245 R HN 0.162 nan 8.270 nan 0.000 0.479 246 I N 3.965 124.534 120.570 -0.002 0.000 2.363 246 I HA 0.001 4.171 4.170 0.001 0.000 0.292 246 I C 1.046 177.166 176.117 0.005 0.000 1.075 246 I CA 0.183 61.483 61.300 0.001 0.000 1.333 246 I CB 1.393 39.389 38.000 -0.007 0.000 1.415 246 I HN 0.782 nan 8.210 nan 0.000 0.502 247 E N 5.968 126.173 120.200 0.009 0.000 2.075 247 E HA 0.124 4.475 4.350 0.001 0.000 0.190 247 E C 0.265 176.873 176.600 0.013 0.000 0.969 247 E CA 1.106 57.511 56.400 0.009 0.000 0.815 247 E CB 0.516 30.222 29.700 0.009 0.000 0.776 247 E HN 0.357 nan 8.360 nan 0.000 0.457 248 R N 0.099 120.610 120.500 0.019 0.000 2.575 248 R HA 0.415 4.755 4.340 0.001 0.000 0.293 248 R C -1.482 174.841 176.300 0.038 0.000 0.983 248 R CA -0.744 55.371 56.100 0.024 0.000 0.887 248 R CB 2.166 32.479 30.300 0.022 0.000 1.184 248 R HN 0.103 nan 8.270 nan 0.000 0.445 249 V N 1.452 121.395 119.914 0.049 0.000 2.680 249 V HA 0.512 4.632 4.120 0.001 0.000 0.309 249 V C -0.818 175.314 176.094 0.064 0.000 1.052 249 V CA -0.828 61.519 62.300 0.078 0.000 0.908 249 V CB 2.084 33.981 31.823 0.123 0.000 1.001 249 V HN 0.677 nan 8.190 nan 0.000 0.431 250 K N 6.242 126.677 120.400 0.059 0.000 2.263 250 K HA 0.492 4.812 4.320 0.001 0.000 0.272 250 K C -0.923 175.665 176.600 -0.020 0.000 1.033 250 K CA -0.768 55.531 56.287 0.020 0.000 0.884 250 K CB 0.940 33.450 32.500 0.017 0.000 1.107 250 K HN 0.725 nan 8.250 nan 0.000 0.460 251 I N 4.971 125.501 120.570 -0.067 0.000 2.312 251 I HA 0.099 4.270 4.170 0.001 0.000 0.291 251 I C 0.879 176.980 176.117 -0.028 0.000 1.031 251 I CA -0.243 60.955 61.300 -0.171 0.000 1.293 251 I CB 0.319 38.199 38.000 -0.199 0.000 1.403 251 I HN 0.682 nan 8.210 nan 0.000 0.484 252 T N 3.944 118.481 114.554 -0.028 0.000 2.919 252 T HA 0.504 4.854 4.350 0.001 0.000 0.282 252 T C 0.059 174.771 174.700 0.020 0.000 1.020 252 T CA -0.978 61.131 62.100 0.014 0.000 0.994 252 T CB 2.387 71.228 68.868 -0.046 0.000 1.180 252 T HN 0.312 nan 8.240 nan 0.000 0.566 253 K N 1.064 121.388 120.400 -0.127 0.000 2.172 253 K HA 0.438 4.758 4.320 0.001 0.000 0.276 253 K C -0.765 175.705 176.600 -0.215 0.000 1.013 253 K CA -0.729 55.365 56.287 -0.322 0.000 0.913 253 K CB 1.177 33.441 32.500 -0.393 0.000 1.055 253 K HN 0.386 nan 8.250 nan 0.000 0.461 254 L N 4.222 125.315 121.223 -0.217 0.000 2.375 254 L HA 0.341 4.681 4.340 0.001 0.000 0.271 254 L C -1.475 175.315 176.870 -0.134 0.000 1.107 254 L CA -1.828 52.939 54.840 -0.121 0.000 0.806 254 L CB -0.535 41.492 42.059 -0.054 0.000 1.146 254 L HN 0.550 nan 8.230 nan 0.000 0.447 255 P HA 0.000 nan 4.420 nan 0.000 0.216 255 P CA 0.000 63.054 63.100 -0.077 0.000 0.800 255 P CB 0.000 31.669 31.700 -0.052 0.000 0.726