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 1nwm_1_X DATA FIRST_RESID 190 DATA SEQUENCE LRAANKLIKE MVQEDQKRME KISKRVNAIE EVNNNVKLLT EMVMSHSXXX DATA SEQUENCE XXXXSSEDLM KELYQRCERM RPTLFRLASD TEDNDEALAE ILQANDNLTQ DATA SEQUENCE VINLYKQLVR GE 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 190 L HA 0.000 nan 4.340 nan 0.000 0.249 190 L C 0.000 176.870 176.870 -0.001 0.000 1.165 190 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 190 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 191 R N 1.939 122.439 120.500 -0.001 0.000 2.395 191 R HA 0.106 4.446 4.340 0.000 0.000 0.203 191 R C 1.196 177.495 176.300 -0.001 0.000 1.076 191 R CA 1.273 57.373 56.100 -0.001 0.000 1.059 191 R CB -0.356 29.944 30.300 -0.000 0.000 0.860 191 R HN 0.476 nan 8.270 nan 0.000 0.476 192 A N -1.435 121.385 122.820 -0.001 0.000 1.984 192 A HA 0.392 4.712 4.320 0.000 0.000 0.203 192 A C 2.012 179.596 177.584 -0.001 0.000 1.292 192 A CA 0.473 52.510 52.037 -0.001 0.000 0.782 192 A CB -0.514 18.486 19.000 -0.001 0.000 0.924 192 A HN 0.302 nan 8.150 nan 0.000 0.475 193 A N 1.863 124.683 122.820 -0.001 0.000 1.825 193 A HA -0.186 4.134 4.320 0.000 0.000 0.214 193 A C 1.858 179.442 177.584 -0.001 0.000 1.206 193 A CA 1.980 54.016 52.037 -0.001 0.000 0.609 193 A CB -1.189 17.810 19.000 -0.001 0.000 0.851 193 A HN 0.790 nan 8.150 nan 0.000 0.445 194 N N -0.473 118.226 118.700 -0.001 0.000 2.258 194 N HA -0.245 4.495 4.740 0.000 0.000 0.187 194 N C 1.598 177.108 175.510 -0.001 0.000 1.012 194 N CA 1.827 54.877 53.050 -0.001 0.000 0.870 194 N CB -0.301 38.186 38.487 -0.001 0.000 0.977 194 N HN 0.542 nan 8.380 nan 0.000 0.434 195 K N 0.187 120.586 120.400 -0.001 0.000 2.103 195 K HA -0.071 4.249 4.320 0.000 0.000 0.207 195 K C 1.770 178.370 176.600 -0.001 0.000 1.048 195 K CA 1.174 57.460 56.287 -0.001 0.000 0.930 195 K CB -0.055 32.444 32.500 -0.001 0.000 0.716 195 K HN 0.339 nan 8.250 nan 0.000 0.444 196 L N 0.411 121.634 121.223 -0.001 0.000 2.162 196 L HA -0.058 4.282 4.340 0.000 0.000 0.205 196 L C 2.432 179.301 176.870 -0.001 0.000 1.086 196 L CA 0.418 55.257 54.840 -0.001 0.000 0.778 196 L CB -0.237 41.821 42.059 -0.001 0.000 0.928 196 L HN 0.238 nan 8.230 nan 0.000 0.446 197 I N 0.358 120.927 120.570 -0.001 0.000 2.179 197 I HA -0.321 3.849 4.170 0.000 0.000 0.242 197 I C 2.357 178.473 176.117 -0.001 0.000 1.088 197 I CA 1.598 62.898 61.300 -0.001 0.000 1.357 197 I CB 0.029 38.028 38.000 -0.001 0.000 1.051 197 I HN 0.228 nan 8.210 nan 0.000 0.409 198 K N 0.293 120.692 120.400 -0.001 0.000 2.280 198 K HA -0.225 4.095 4.320 0.000 0.000 0.202 198 K C 1.937 178.536 176.600 -0.001 0.000 1.047 198 K CA 1.324 57.610 56.287 -0.001 0.000 0.942 198 K CB -0.084 32.415 32.500 -0.001 0.000 0.739 198 K HN 0.483 nan 8.250 nan 0.000 0.457 199 E N 1.192 121.391 120.200 -0.002 0.000 2.028 199 E HA -0.181 4.169 4.350 0.000 0.000 0.190 199 E C 2.085 178.684 176.600 -0.002 0.000 0.984 199 E CA 1.119 57.518 56.400 -0.002 0.000 0.800 199 E CB 0.036 29.735 29.700 -0.002 0.000 0.758 199 E HN 0.308 nan 8.360 nan 0.000 0.448 200 M N -0.644 118.955 119.600 -0.002 0.000 2.229 200 M HA -0.071 4.409 4.480 0.000 0.000 0.264 200 M C 1.906 178.205 176.300 -0.002 0.000 1.063 200 M CA 1.321 56.620 55.300 -0.002 0.000 1.114 200 M CB -0.172 32.426 32.600 -0.002 0.000 1.387 200 M HN -0.079 nan 8.290 nan 0.000 0.420 201 V N 2.007 121.920 119.914 -0.002 0.000 2.379 201 V HA -0.246 3.874 4.120 0.000 0.000 0.245 201 V C 2.821 178.913 176.094 -0.002 0.000 1.044 201 V CA 2.319 64.617 62.300 -0.002 0.000 1.036 201 V CB -1.080 30.742 31.823 -0.002 0.000 0.664 201 V HN 0.773 nan 8.190 nan 0.000 0.453 202 Q N 1.466 121.265 119.800 -0.002 0.000 2.167 202 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 202 Q C 1.971 177.969 176.000 -0.003 0.000 0.970 202 Q CA 2.016 57.818 55.803 -0.002 0.000 0.855 202 Q CB -0.496 28.241 28.738 -0.002 0.000 0.911 202 Q HN 0.853 nan 8.270 nan 0.000 0.438 203 E N 0.758 120.956 120.200 -0.003 0.000 2.230 203 E HA -0.153 4.197 4.350 0.000 0.000 0.192 203 E C 1.287 177.885 176.600 -0.004 0.000 0.987 203 E CA 0.967 57.365 56.400 -0.003 0.000 0.841 203 E CB -0.094 29.604 29.700 -0.004 0.000 0.783 203 E HN 0.399 nan 8.360 nan 0.000 0.481 204 D N 1.143 121.541 120.400 -0.004 0.000 2.097 204 D HA -0.191 4.449 4.640 0.000 0.000 0.195 204 D C 2.062 178.360 176.300 -0.004 0.000 0.989 204 D CA 1.381 55.379 54.000 -0.004 0.000 0.827 204 D CB -0.001 40.797 40.800 -0.003 0.000 0.966 204 D HN 0.180 nan 8.370 nan 0.000 0.456 205 Q N -0.764 119.034 119.800 -0.003 0.000 2.369 205 Q HA -0.111 4.229 4.340 0.000 0.000 0.206 205 Q C 1.719 177.717 176.000 -0.004 0.000 0.963 205 Q CA 0.661 56.462 55.803 -0.003 0.000 0.894 205 Q CB 0.110 28.846 28.738 -0.003 0.000 0.965 205 Q HN 0.093 nan 8.270 nan 0.000 0.475 206 K N 1.131 121.529 120.400 -0.004 0.000 2.097 206 K HA -0.086 4.234 4.320 0.000 0.000 0.205 206 K C 1.752 178.349 176.600 -0.006 0.000 1.050 206 K CA 1.144 57.429 56.287 -0.004 0.000 0.938 206 K CB 0.109 32.606 32.500 -0.004 0.000 0.718 206 K HN 0.030 nan 8.250 nan 0.000 0.442 207 R N -0.637 119.859 120.500 -0.006 0.000 2.092 207 R HA -0.074 4.266 4.340 0.000 0.000 0.231 207 R C 2.219 178.515 176.300 -0.007 0.000 1.119 207 R CA 1.559 57.655 56.100 -0.007 0.000 0.970 207 R CB -0.315 29.981 30.300 -0.007 0.000 0.864 207 R HN 0.210 nan 8.270 nan 0.000 0.440 208 M N 1.665 121.262 119.600 -0.005 0.000 2.086 208 M HA -0.186 4.294 4.480 0.000 0.000 0.261 208 M C 1.963 178.260 176.300 -0.005 0.000 1.067 208 M CA 1.885 57.182 55.300 -0.005 0.000 1.116 208 M CB -0.123 32.475 32.600 -0.004 0.000 1.348 208 M HN 0.163 nan 8.290 nan 0.000 0.407 209 E N -0.660 119.537 120.200 -0.005 0.000 2.072 209 E HA -0.213 4.137 4.350 0.000 0.000 0.191 209 E C 1.913 178.509 176.600 -0.006 0.000 0.985 209 E CA 1.246 57.643 56.400 -0.004 0.000 0.801 209 E CB -0.584 29.113 29.700 -0.004 0.000 0.750 209 E HN 0.511 nan 8.360 nan 0.000 0.452 210 K N 0.741 121.137 120.400 -0.007 0.000 1.985 210 K HA -0.106 4.214 4.320 0.000 0.000 0.210 210 K C 2.315 178.909 176.600 -0.009 0.000 1.047 210 K CA 1.698 57.980 56.287 -0.009 0.000 0.932 210 K CB -0.324 32.169 32.500 -0.011 0.000 0.716 210 K HN 0.176 nan 8.250 nan 0.000 0.439 211 I N 1.058 121.623 120.570 -0.009 0.000 2.151 211 I HA -0.358 3.812 4.170 0.000 0.000 0.243 211 I C 2.767 178.880 176.117 -0.007 0.000 1.080 211 I CA 1.421 62.716 61.300 -0.008 0.000 1.339 211 I CB -0.371 37.624 38.000 -0.007 0.000 1.039 211 I HN 0.233 nan 8.210 nan 0.000 0.409 212 S N 0.649 116.346 115.700 -0.006 0.000 2.368 212 S HA -0.215 4.255 4.470 0.000 0.000 0.225 212 S C 2.027 176.624 174.600 -0.006 0.000 1.030 212 S CA 1.447 59.643 58.200 -0.006 0.000 0.999 212 S CB -0.127 63.070 63.200 -0.005 0.000 0.844 212 S HN 0.354 nan 8.310 nan 0.000 0.459 213 K N 0.480 120.877 120.400 -0.006 0.000 2.057 213 K HA 0.047 4.367 4.320 0.000 0.000 0.206 213 K C 2.640 179.236 176.600 -0.007 0.000 1.050 213 K CA 1.134 57.417 56.287 -0.006 0.000 0.935 213 K CB -0.172 32.325 32.500 -0.005 0.000 0.715 213 K HN 0.317 nan 8.250 nan 0.000 0.439 214 R N 0.584 121.079 120.500 -0.009 0.000 2.091 214 R HA -0.127 4.213 4.340 0.000 0.000 0.238 214 R C 2.330 178.625 176.300 -0.008 0.000 1.136 214 R CA 1.401 57.495 56.100 -0.010 0.000 0.959 214 R CB -0.694 29.599 30.300 -0.012 0.000 0.856 214 R HN 0.036 nan 8.270 nan 0.000 0.437 215 V N 2.158 122.067 119.914 -0.007 0.000 2.237 215 V HA -0.275 3.845 4.120 0.000 0.000 0.245 215 V C 1.971 178.061 176.094 -0.006 0.000 1.046 215 V CA 1.888 64.184 62.300 -0.006 0.000 1.007 215 V CB -0.577 31.242 31.823 -0.006 0.000 0.638 215 V HN 0.356 nan 8.190 nan 0.000 0.445 216 N N 0.500 119.196 118.700 -0.006 0.000 2.104 216 N HA -0.176 4.564 4.740 0.000 0.000 0.190 216 N C 1.862 177.368 175.510 -0.007 0.000 1.024 216 N CA 1.802 54.848 53.050 -0.006 0.000 0.853 216 N CB -0.481 38.002 38.487 -0.006 0.000 1.008 216 N HN 0.519 nan 8.380 nan 0.000 0.424 217 A N 1.308 124.124 122.820 -0.007 0.000 1.873 217 A HA -0.042 4.278 4.320 0.000 0.000 0.215 217 A C 2.377 179.957 177.584 -0.007 0.000 1.186 217 A CA 0.864 52.897 52.037 -0.007 0.000 0.616 217 A CB -0.599 18.398 19.000 -0.005 0.000 0.823 217 A HN 0.186 nan 8.150 nan 0.000 0.442 218 I N -0.380 120.186 120.570 -0.007 0.000 2.202 218 I HA -0.192 3.978 4.170 0.000 0.000 0.242 218 I C 2.353 178.467 176.117 -0.006 0.000 1.091 218 I CA 1.140 62.437 61.300 -0.006 0.000 1.368 218 I CB -0.341 37.656 38.000 -0.006 0.000 1.058 218 I HN 0.264 nan 8.210 nan 0.000 0.410 219 E N 0.586 120.782 120.200 -0.006 0.000 2.160 219 E HA -0.228 4.122 4.350 0.000 0.000 0.195 219 E C 2.013 178.608 176.600 -0.007 0.000 0.991 219 E CA 0.974 57.371 56.400 -0.006 0.000 0.810 219 E CB -0.252 29.445 29.700 -0.005 0.000 0.742 219 E HN 0.438 nan 8.360 nan 0.000 0.466 220 E N 0.427 120.621 120.200 -0.009 0.000 2.072 220 E HA -0.078 4.272 4.350 0.000 0.000 0.190 220 E C 2.229 178.820 176.600 -0.014 0.000 0.982 220 E CA 0.390 56.783 56.400 -0.013 0.000 0.803 220 E CB 0.107 29.798 29.700 -0.015 0.000 0.755 220 E HN 0.062 nan 8.360 nan 0.000 0.453 221 V N 2.350 122.257 119.914 -0.012 0.000 2.307 221 V HA -0.248 3.872 4.120 0.000 0.000 0.245 221 V C 2.115 178.205 176.094 -0.007 0.000 1.045 221 V CA 1.599 63.893 62.300 -0.011 0.000 1.024 221 V CB -0.531 31.288 31.823 -0.007 0.000 0.651 221 V HN 0.231 nan 8.190 nan 0.000 0.449 222 N N 0.763 119.461 118.700 -0.004 0.000 2.104 222 N HA -0.173 4.567 4.740 0.000 0.000 0.190 222 N C 1.652 177.161 175.510 -0.002 0.000 1.024 222 N CA 1.929 54.979 53.050 -0.001 0.000 0.853 222 N CB -0.544 37.943 38.487 -0.001 0.000 1.008 222 N HN 0.633 nan 8.380 nan 0.000 0.424 223 N N 0.683 119.380 118.700 -0.005 0.000 2.142 223 N HA -0.043 4.697 4.740 0.000 0.000 0.186 223 N C 1.363 176.869 175.510 -0.008 0.000 1.023 223 N CA 0.953 54.000 53.050 -0.005 0.000 0.852 223 N CB -0.122 38.361 38.487 -0.007 0.000 0.998 223 N HN 0.364 nan 8.380 nan 0.000 0.424 224 N N -0.001 118.691 118.700 -0.013 0.000 2.142 224 N HA -0.077 4.663 4.740 0.000 0.000 0.186 224 N C 1.572 177.074 175.510 -0.014 0.000 1.023 224 N CA 0.575 53.612 53.050 -0.021 0.000 0.852 224 N CB 0.097 38.564 38.487 -0.033 0.000 0.998 224 N HN -0.037 nan 8.380 nan 0.000 0.424 225 V N 1.937 121.848 119.914 -0.006 0.000 2.261 225 V HA -0.233 3.887 4.120 0.000 0.000 0.246 225 V C 2.194 178.295 176.094 0.011 0.000 1.047 225 V CA 1.522 63.825 62.300 0.005 0.000 1.015 225 V CB -0.365 31.463 31.823 0.008 0.000 0.642 225 V HN 0.249 nan 8.190 nan 0.000 0.446 226 K N -0.026 120.380 120.400 0.009 0.000 2.020 226 K HA -0.168 4.152 4.320 0.000 0.000 0.212 226 K C 2.072 178.682 176.600 0.016 0.000 1.050 226 K CA 1.666 57.961 56.287 0.013 0.000 0.929 226 K CB -0.926 31.580 32.500 0.009 0.000 0.714 226 K HN 0.389 nan 8.250 nan 0.000 0.443 227 L N 0.518 121.747 121.223 0.011 0.000 1.994 227 L HA -0.147 4.193 4.340 0.000 0.000 0.208 227 L C 2.656 179.537 176.870 0.018 0.000 1.071 227 L CA 0.909 55.756 54.840 0.013 0.000 0.745 227 L CB -0.500 41.561 42.059 0.003 0.000 0.892 227 L HN 0.133 nan 8.230 nan 0.000 0.431 228 L N -0.469 120.758 121.223 0.007 0.000 2.012 228 L HA -0.250 4.090 4.340 0.000 0.000 0.210 228 L C 2.678 179.575 176.870 0.044 0.000 1.073 228 L CA 1.822 56.668 54.840 0.009 0.000 0.748 228 L CB -0.455 41.597 42.059 -0.011 0.000 0.891 228 L HN 0.347 nan 8.230 nan 0.000 0.431 229 T N -0.507 114.073 114.554 0.042 0.000 2.635 229 T HA -0.272 4.079 4.350 0.000 0.000 0.267 229 T C 1.604 176.339 174.700 0.058 0.000 1.040 229 T CA 1.869 64.000 62.100 0.051 0.000 1.156 229 T CB -0.281 68.610 68.868 0.039 0.000 0.863 229 T HN 0.435 nan 8.240 nan 0.000 0.430 230 E N 0.606 120.837 120.200 0.051 0.000 2.070 230 E HA -0.155 4.195 4.350 0.000 0.000 0.197 230 E C 2.392 179.046 176.600 0.090 0.000 1.004 230 E CA 1.229 57.664 56.400 0.058 0.000 0.805 230 E CB -0.225 29.503 29.700 0.046 0.000 0.744 230 E HN 0.456 nan 8.360 nan 0.000 0.451 231 M N 0.352 120.014 119.600 0.105 0.000 2.067 231 M HA -0.147 4.333 4.480 0.000 0.000 0.260 231 M C 2.562 178.995 176.300 0.222 0.000 1.069 231 M CA 1.159 56.565 55.300 0.176 0.000 1.117 231 M CB -0.687 31.970 32.600 0.095 0.000 1.334 231 M HN 0.057 nan 8.290 nan 0.000 0.407 232 V N 0.382 120.381 119.914 0.143 0.000 2.332 232 V HA -0.296 3.824 4.120 0.000 0.000 0.248 232 V C 2.519 178.690 176.094 0.127 0.000 1.055 232 V CA 1.759 64.141 62.300 0.136 0.000 1.038 232 V CB -0.642 31.249 31.823 0.114 0.000 0.651 232 V HN 0.366 nan 8.190 nan 0.000 0.450 233 M N 0.232 119.891 119.600 0.100 0.000 2.073 233 M HA -0.191 4.289 4.480 0.000 0.000 0.258 233 M C 2.354 178.694 176.300 0.066 0.000 1.070 233 M CA 2.238 57.580 55.300 0.071 0.000 1.103 233 M CB -0.652 31.980 32.600 0.055 0.000 1.321 233 M HN 0.309 nan 8.290 nan 0.000 0.405 234 S N -1.316 114.432 115.700 0.079 0.000 2.402 234 S HA -0.079 4.392 4.470 0.000 0.000 0.229 234 S C 1.425 175.998 174.600 -0.045 0.000 1.021 234 S CA 0.770 58.978 58.200 0.013 0.000 0.974 234 S CB -0.608 62.590 63.200 -0.003 0.000 0.800 234 S HN 0.518 nan 8.310 nan 0.000 0.484 235 H N 1.339 120.422 119.070 0.022 0.000 2.592 235 H HA 0.271 4.827 4.556 0.000 0.000 0.291 235 H C 0.720 176.051 175.328 0.005 0.000 1.052 235 H CA 0.142 56.199 56.048 0.016 0.000 1.175 235 H CB -0.005 29.773 29.762 0.026 0.000 1.378 235 H HN 0.407 nan 8.280 nan 0.000 0.576 245 S N 0.256 116.186 115.700 0.383 0.000 2.384 245 S HA 0.303 4.773 4.470 0.000 0.000 0.227 245 S C 0.674 175.273 174.600 -0.001 0.000 1.257 245 S CA 0.038 58.328 58.200 0.150 0.000 1.249 245 S CB 0.371 63.687 63.200 0.192 0.000 1.018 245 S HN 0.713 nan 8.310 nan 0.000 0.478 246 E N 2.416 122.624 120.200 0.012 0.000 2.033 246 E HA -0.299 4.051 4.350 0.000 0.000 0.199 246 E C 1.627 178.241 176.600 0.023 0.000 1.011 246 E CA 2.051 58.449 56.400 -0.004 0.000 0.815 246 E CB -0.374 29.336 29.700 0.016 0.000 0.755 246 E HN 0.679 nan 8.360 nan 0.000 0.451 247 D N -0.128 120.289 120.400 0.028 0.000 2.123 247 D HA -0.192 4.448 4.640 0.000 0.000 0.196 247 D C 2.158 178.470 176.300 0.020 0.000 0.992 247 D CA 1.333 55.350 54.000 0.029 0.000 0.833 247 D CB -0.079 40.737 40.800 0.026 0.000 0.954 247 D HN 0.329 nan 8.370 nan 0.000 0.455 248 L N 0.516 121.748 121.223 0.014 0.000 2.027 248 L HA -0.076 4.265 4.340 0.000 0.000 0.206 248 L C 2.608 179.467 176.870 -0.018 0.000 1.074 248 L CA 1.430 56.273 54.840 0.006 0.000 0.745 248 L CB -0.660 41.411 42.059 0.020 0.000 0.898 248 L HN 0.026 nan 8.230 nan 0.000 0.433 249 M N -0.678 118.904 119.600 -0.030 0.000 2.086 249 M HA -0.231 4.249 4.480 0.000 0.000 0.261 249 M C 2.345 178.557 176.300 -0.147 0.000 1.067 249 M CA 1.864 57.128 55.300 -0.059 0.000 1.116 249 M CB -0.434 32.172 32.600 0.011 0.000 1.348 249 M HN 0.257 nan 8.290 nan 0.000 0.407 250 K N 0.271 120.666 120.400 -0.008 0.000 2.097 250 K HA -0.188 4.132 4.320 0.000 0.000 0.206 250 K C 1.850 178.460 176.600 0.016 0.000 1.049 250 K CA 1.187 57.490 56.287 0.026 0.000 0.933 250 K CB -0.015 32.564 32.500 0.131 0.000 0.717 250 K HN 0.234 nan 8.250 nan 0.000 0.442 251 E N 0.960 121.156 120.200 -0.007 0.000 2.058 251 E HA -0.190 4.160 4.350 0.000 0.000 0.194 251 E C 2.134 178.703 176.600 -0.052 0.000 0.997 251 E CA 1.113 57.503 56.400 -0.017 0.000 0.801 251 E CB -0.153 29.540 29.700 -0.013 0.000 0.746 251 E HN 0.341 nan 8.360 nan 0.000 0.450 252 L N 0.024 121.201 121.223 -0.077 0.000 2.083 252 L HA -0.217 4.123 4.340 0.000 0.000 0.209 252 L C 2.595 179.387 176.870 -0.130 0.000 1.083 252 L CA 1.313 56.096 54.840 -0.095 0.000 0.752 252 L CB -0.548 41.455 42.059 -0.093 0.000 0.899 252 L HN 0.211 nan 8.230 nan 0.000 0.433 253 Y N 0.944 121.040 120.300 -0.341 0.000 2.128 253 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 253 Y C 2.711 178.504 175.900 -0.178 0.000 1.154 253 Y CA 1.645 59.521 58.100 -0.374 0.000 1.149 253 Y CB -0.236 37.811 38.460 -0.688 0.000 0.976 253 Y HN 0.227 nan 8.280 nan 0.000 0.505 254 Q N 0.449 120.065 119.800 -0.307 0.000 2.084 254 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 254 Q C 2.262 178.110 176.000 -0.253 0.000 0.978 254 Q CA 1.772 57.384 55.803 -0.318 0.000 0.844 254 Q CB -0.539 28.130 28.738 -0.115 0.000 0.898 254 Q HN 0.574 nan 8.270 nan 0.000 0.426 255 R N 0.106 120.503 120.500 -0.171 0.000 2.120 255 R HA -0.061 4.279 4.340 0.000 0.000 0.234 255 R C 2.506 178.726 176.300 -0.134 0.000 1.123 255 R CA 1.257 57.283 56.100 -0.124 0.000 0.975 255 R CB -0.368 29.881 30.300 -0.085 0.000 0.866 255 R HN 0.254 nan 8.270 nan 0.000 0.446 256 C N 0.265 119.460 119.300 -0.174 0.000 2.453 256 C HA -0.054 4.406 4.460 0.000 0.000 0.277 256 C C 2.528 177.415 174.990 -0.173 0.000 1.262 256 C CA 0.605 59.535 59.018 -0.147 0.000 1.718 256 C CB -0.514 27.148 27.740 -0.129 0.000 2.031 256 C HN 0.474 nan 8.230 nan 0.000 0.480 257 E N 0.938 120.958 120.200 -0.300 0.000 2.150 257 E HA -0.116 4.234 4.350 0.000 0.000 0.193 257 E C 2.277 178.781 176.600 -0.161 0.000 0.985 257 E CA 1.115 57.350 56.400 -0.274 0.000 0.814 257 E CB -0.183 29.229 29.700 -0.480 0.000 0.752 257 E HN 0.366 nan 8.360 nan 0.000 0.466 258 R N -0.479 119.933 120.500 -0.147 0.000 2.280 258 R HA -0.018 4.322 4.340 0.000 0.000 0.207 258 R C 1.533 177.798 176.300 -0.059 0.000 1.043 258 R CA 0.590 56.635 56.100 -0.091 0.000 1.006 258 R CB -0.278 29.972 30.300 -0.084 0.000 0.885 258 R HN 0.280 nan 8.270 nan 0.000 0.467 259 M N 0.220 119.785 119.600 -0.059 0.000 2.561 259 M HA 0.065 4.545 4.480 0.000 0.000 0.238 259 M C 1.617 177.913 176.300 -0.008 0.000 1.131 259 M CA 0.714 55.995 55.300 -0.031 0.000 1.046 259 M CB 0.097 32.677 32.600 -0.033 0.000 1.532 259 M HN -0.164 nan 8.290 nan 0.000 0.497 260 R N 0.617 121.109 120.500 -0.013 0.000 2.062 260 R HA -0.010 4.330 4.340 0.000 0.000 0.231 260 R C -0.687 175.648 176.300 0.057 0.000 1.136 260 R CA 1.577 57.689 56.100 0.019 0.000 0.948 260 R CB -2.498 27.799 30.300 -0.005 0.000 0.845 260 R HN 0.303 nan 8.270 nan 0.000 0.430 261 P HA -0.043 nan 4.420 nan 0.000 0.217 261 P C 1.171 178.524 177.300 0.090 0.000 1.150 261 P CA 1.356 64.491 63.100 0.058 0.000 0.832 261 P CB -0.261 31.445 31.700 0.010 0.000 0.787 262 T N 0.964 115.547 114.554 0.049 0.000 2.665 262 T HA -0.135 4.215 4.350 0.000 0.000 0.268 262 T C 1.928 176.659 174.700 0.051 0.000 1.035 262 T CA 1.308 63.432 62.100 0.040 0.000 1.151 262 T CB -0.813 68.064 68.868 0.015 0.000 0.862 262 T HN 0.079 nan 8.240 nan 0.000 0.438 263 L N -0.608 120.649 121.223 0.058 0.000 2.072 263 L HA 0.042 4.382 4.340 0.000 0.000 0.205 263 L C 2.305 179.207 176.870 0.053 0.000 1.079 263 L CA 1.145 56.011 54.840 0.042 0.000 0.752 263 L CB -0.577 41.505 42.059 0.038 0.000 0.906 263 L HN 0.189 nan 8.230 nan 0.000 0.436 264 F N 1.123 121.067 119.950 -0.010 0.000 2.095 264 F HA -0.268 4.259 4.527 0.000 0.000 0.298 264 F C 2.872 178.667 175.800 -0.007 0.000 1.104 264 F CA 1.745 59.740 58.000 -0.008 0.000 1.232 264 F CB -0.220 38.775 39.000 -0.008 0.000 0.987 264 F HN -0.117 nan 8.300 nan 0.000 0.475 265 R N 0.391 121.013 120.500 0.204 0.000 2.080 265 R HA -0.179 4.161 4.340 0.000 0.000 0.236 265 R C 2.298 178.594 176.300 -0.007 0.000 1.137 265 R CA 2.136 58.311 56.100 0.124 0.000 0.943 265 R CB -0.576 29.786 30.300 0.104 0.000 0.846 265 R HN 0.411 nan 8.270 nan 0.000 0.431 266 L N 0.206 121.418 121.223 -0.018 0.000 1.989 266 L HA -0.172 4.168 4.340 0.000 0.000 0.211 266 L C 2.794 179.611 176.870 -0.089 0.000 1.071 266 L CA 1.446 56.261 54.840 -0.041 0.000 0.749 266 L CB -0.839 41.204 42.059 -0.027 0.000 0.890 266 L HN 0.356 nan 8.230 nan 0.000 0.431 267 A N -0.546 122.192 122.820 -0.137 0.000 1.903 267 A HA -0.301 4.019 4.320 0.000 0.000 0.219 267 A C 2.451 179.905 177.584 -0.217 0.000 1.191 267 A CA 2.357 54.283 52.037 -0.185 0.000 0.638 267 A CB -0.916 17.927 19.000 -0.261 0.000 0.823 267 A HN 0.389 nan 8.150 nan 0.000 0.451 268 S N -1.240 114.280 115.700 -0.300 0.000 2.595 268 S HA -0.099 4.371 4.470 0.000 0.000 0.235 268 S C 0.855 175.390 174.600 -0.108 0.000 0.974 268 S CA 1.206 59.258 58.200 -0.247 0.000 0.942 268 S CB -0.407 62.625 63.200 -0.280 0.000 0.766 268 S HN 0.556 nan 8.310 nan 0.000 0.536 269 D N 0.163 120.512 120.400 -0.085 0.000 2.599 269 D HA 0.198 4.838 4.640 0.000 0.000 0.249 269 D C -0.655 175.618 176.300 -0.045 0.000 1.313 269 D CA -0.005 53.967 54.000 -0.047 0.000 0.815 269 D CB 0.574 41.355 40.800 -0.030 0.000 1.077 269 D HN 0.108 nan 8.370 nan 0.000 0.492 270 T N 1.264 115.783 114.554 -0.057 0.000 2.728 270 T HA 0.161 4.511 4.350 0.000 0.000 0.296 270 T C 1.064 175.741 174.700 -0.038 0.000 0.940 270 T CA -0.509 61.564 62.100 -0.046 0.000 1.013 270 T CB 1.818 70.654 68.868 -0.053 0.000 0.912 270 T HN -0.005 nan 8.240 nan 0.000 0.484 271 E N 2.488 122.672 120.200 -0.028 0.000 2.007 271 E HA -0.041 4.309 4.350 0.000 0.000 0.204 271 E C 0.386 176.973 176.600 -0.022 0.000 0.933 271 E CA 0.727 57.113 56.400 -0.022 0.000 0.924 271 E CB 0.047 29.737 29.700 -0.016 0.000 0.868 271 E HN 0.507 nan 8.360 nan 0.000 0.535 272 D N 0.690 121.079 120.400 -0.018 0.000 2.634 272 D HA 0.141 4.781 4.640 0.000 0.000 0.318 272 D C -1.047 175.243 176.300 -0.017 0.000 1.226 272 D CA -0.162 53.828 54.000 -0.016 0.000 0.899 272 D CB -0.497 40.296 40.800 -0.013 0.000 1.025 272 D HN -0.047 nan 8.370 nan 0.000 0.501 273 N N 1.777 120.465 118.700 -0.020 0.000 2.752 273 N HA 0.106 4.846 4.740 0.000 0.000 0.260 273 N C 0.181 175.677 175.510 -0.022 0.000 1.562 273 N CA -0.291 52.748 53.050 -0.019 0.000 0.788 273 N CB 1.005 39.480 38.487 -0.020 0.000 1.192 273 N HN 0.004 nan 8.380 nan 0.000 0.503 274 D N 0.762 121.150 120.400 -0.020 0.000 2.149 274 D HA -0.145 4.495 4.640 0.000 0.000 0.198 274 D C 1.155 177.444 176.300 -0.019 0.000 0.990 274 D CA 1.441 55.429 54.000 -0.020 0.000 0.839 274 D CB 0.557 41.347 40.800 -0.017 0.000 0.948 274 D HN 0.507 nan 8.370 nan 0.000 0.460 275 E N 0.512 120.702 120.200 -0.016 0.000 2.051 275 E HA -0.100 4.250 4.350 0.000 0.000 0.192 275 E C 2.045 178.636 176.600 -0.016 0.000 0.991 275 E CA 1.275 57.667 56.400 -0.014 0.000 0.799 275 E CB -0.468 29.225 29.700 -0.011 0.000 0.748 275 E HN 0.248 nan 8.360 nan 0.000 0.449 276 A N 0.776 123.585 122.820 -0.018 0.000 1.883 276 A HA -0.184 4.136 4.320 0.000 0.000 0.217 276 A C 2.174 179.742 177.584 -0.027 0.000 1.186 276 A CA 1.484 53.509 52.037 -0.021 0.000 0.624 276 A CB -0.745 18.242 19.000 -0.022 0.000 0.822 276 A HN 0.267 nan 8.150 nan 0.000 0.444 277 L N -0.251 120.952 121.223 -0.033 0.000 2.046 277 L HA -0.091 4.250 4.340 0.000 0.000 0.208 277 L C 2.689 179.538 176.870 -0.035 0.000 1.077 277 L CA 2.161 56.976 54.840 -0.043 0.000 0.747 277 L CB -0.904 41.127 42.059 -0.048 0.000 0.896 277 L HN 0.367 nan 8.230 nan 0.000 0.432 278 A N -0.993 121.812 122.820 -0.025 0.000 1.902 278 A HA -0.241 4.079 4.320 0.000 0.000 0.217 278 A C 2.225 179.799 177.584 -0.015 0.000 1.181 278 A CA 1.794 53.820 52.037 -0.019 0.000 0.623 278 A CB -0.640 18.352 19.000 -0.014 0.000 0.818 278 A HN 0.571 nan 8.150 nan 0.000 0.443 279 E N -0.418 119.773 120.200 -0.015 0.000 2.085 279 E HA -0.168 4.182 4.350 0.000 0.000 0.194 279 E C 1.852 178.444 176.600 -0.013 0.000 0.994 279 E CA 1.357 57.749 56.400 -0.012 0.000 0.801 279 E CB -0.268 29.425 29.700 -0.012 0.000 0.743 279 E HN 0.718 nan 8.360 nan 0.000 0.453 280 I N 0.743 121.301 120.570 -0.020 0.000 2.315 280 I HA -0.273 3.898 4.170 0.000 0.000 0.248 280 I C 2.189 178.295 176.117 -0.019 0.000 1.117 280 I CA 0.872 62.159 61.300 -0.023 0.000 1.404 280 I CB -0.168 37.809 38.000 -0.038 0.000 1.071 280 I HN 0.129 nan 8.210 nan 0.000 0.419 281 L N -0.201 121.009 121.223 -0.022 0.000 2.056 281 L HA -0.192 4.149 4.340 0.000 0.000 0.207 281 L C 2.705 179.574 176.870 -0.002 0.000 1.078 281 L CA 0.997 55.829 54.840 -0.013 0.000 0.749 281 L CB -0.702 41.347 42.059 -0.017 0.000 0.901 281 L HN 0.316 nan 8.230 nan 0.000 0.433 282 Q N 0.433 120.231 119.800 -0.004 0.000 2.061 282 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 282 Q C 2.317 178.319 176.000 0.004 0.000 0.984 282 Q CA 2.220 58.023 55.803 0.001 0.000 0.846 282 Q CB -0.193 28.544 28.738 -0.001 0.000 0.902 282 Q HN 0.519 nan 8.270 nan 0.000 0.421 283 A N 1.221 124.042 122.820 0.001 0.000 1.933 283 A HA -0.181 4.139 4.320 0.000 0.000 0.218 283 A C 1.923 179.512 177.584 0.009 0.000 1.175 283 A CA 1.577 53.616 52.037 0.003 0.000 0.628 283 A CB -0.725 18.274 19.000 -0.001 0.000 0.814 283 A HN 0.508 nan 8.150 nan 0.000 0.444 284 N N -0.191 118.515 118.700 0.011 0.000 2.188 284 N HA -0.171 4.569 4.740 0.000 0.000 0.184 284 N C 1.041 176.566 175.510 0.026 0.000 1.018 284 N CA 1.611 54.674 53.050 0.022 0.000 0.858 284 N CB -0.200 38.305 38.487 0.030 0.000 0.989 284 N HN 0.362 nan 8.380 nan 0.000 0.426 285 D N 0.757 121.170 120.400 0.021 0.000 2.097 285 D HA -0.084 4.556 4.640 0.000 0.000 0.195 285 D C 1.628 177.942 176.300 0.025 0.000 0.989 285 D CA 0.866 54.880 54.000 0.023 0.000 0.827 285 D CB -0.367 40.444 40.800 0.018 0.000 0.966 285 D HN 0.260 nan 8.370 nan 0.000 0.456 286 N N 0.172 118.884 118.700 0.020 0.000 2.069 286 N HA -0.134 4.606 4.740 0.000 0.000 0.191 286 N C 1.789 177.314 175.510 0.025 0.000 1.031 286 N CA 0.376 53.438 53.050 0.021 0.000 0.852 286 N CB -0.486 38.010 38.487 0.015 0.000 1.018 286 N HN 0.133 nan 8.380 nan 0.000 0.423 287 L N 1.365 122.601 121.223 0.021 0.000 2.012 287 L HA -0.136 4.204 4.340 0.000 0.000 0.210 287 L C 2.165 179.057 176.870 0.038 0.000 1.073 287 L CA 1.707 56.560 54.840 0.021 0.000 0.748 287 L CB -1.241 40.825 42.059 0.012 0.000 0.891 287 L HN 0.138 nan 8.230 nan 0.000 0.431 288 T N -0.982 113.597 114.554 0.041 0.000 2.788 288 T HA -0.202 4.148 4.350 0.000 0.000 0.268 288 T C 1.796 176.532 174.700 0.060 0.000 1.044 288 T CA 1.459 63.591 62.100 0.053 0.000 1.139 288 T CB -0.063 68.833 68.868 0.046 0.000 0.867 288 T HN 0.486 nan 8.240 nan 0.000 0.454 289 Q N 0.535 120.365 119.800 0.050 0.000 2.046 289 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 289 Q C 2.752 178.790 176.000 0.065 0.000 0.975 289 Q CA 1.660 57.493 55.803 0.050 0.000 0.836 289 Q CB -0.604 28.157 28.738 0.039 0.000 0.896 289 Q HN 0.612 nan 8.270 nan 0.000 0.428 290 V N -1.282 118.672 119.914 0.067 0.000 2.407 290 V HA -0.215 3.905 4.120 0.000 0.000 0.248 290 V C 2.112 178.287 176.094 0.136 0.000 1.055 290 V CA 1.418 63.768 62.300 0.085 0.000 1.049 290 V CB -0.790 31.069 31.823 0.061 0.000 0.662 290 V HN 0.213 nan 8.190 nan 0.000 0.455 291 I N 0.992 121.650 120.570 0.146 0.000 2.226 291 I HA -0.181 3.989 4.170 0.000 0.000 0.245 291 I C 2.554 178.799 176.117 0.213 0.000 1.100 291 I CA 2.134 63.578 61.300 0.240 0.000 1.374 291 I CB -0.562 37.571 38.000 0.221 0.000 1.057 291 I HN 0.340 nan 8.210 nan 0.000 0.413 292 N N 0.681 119.461 118.700 0.133 0.000 2.188 292 N HA -0.091 4.649 4.740 0.000 0.000 0.184 292 N C 1.854 177.406 175.510 0.070 0.000 1.018 292 N CA 1.058 54.160 53.050 0.087 0.000 0.858 292 N CB -0.191 38.333 38.487 0.062 0.000 0.989 292 N HN 0.219 nan 8.380 nan 0.000 0.426 293 L N -0.833 120.442 121.223 0.085 0.000 2.046 293 L HA -0.203 4.137 4.340 0.000 0.000 0.208 293 L C 2.060 178.976 176.870 0.076 0.000 1.077 293 L CA 1.178 56.059 54.840 0.070 0.000 0.747 293 L CB -0.498 41.607 42.059 0.077 0.000 0.896 293 L HN 0.291 nan 8.230 nan 0.000 0.432 294 Y N 0.887 121.180 120.300 -0.011 0.000 2.163 294 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 294 Y C 2.564 178.402 175.900 -0.104 0.000 1.136 294 Y CA 1.519 59.588 58.100 -0.052 0.000 1.147 294 Y CB -0.062 38.373 38.460 -0.042 0.000 0.987 294 Y HN -0.047 nan 8.280 nan 0.000 0.509 295 K N 0.106 120.408 120.400 -0.163 0.000 2.097 295 K HA -0.248 4.073 4.320 0.000 0.000 0.205 295 K C 2.219 178.688 176.600 -0.218 0.000 1.050 295 K CA 1.536 57.660 56.287 -0.271 0.000 0.938 295 K CB -0.248 32.200 32.500 -0.088 0.000 0.718 295 K HN 0.507 nan 8.250 nan 0.000 0.442 296 Q N 1.524 121.252 119.800 -0.120 0.000 1.985 296 Q HA -0.228 4.112 4.340 0.000 0.000 0.207 296 Q C 2.221 178.146 176.000 -0.125 0.000 0.996 296 Q CA 1.882 57.631 55.803 -0.090 0.000 0.851 296 Q CB -0.311 28.402 28.738 -0.042 0.000 0.921 296 Q HN 0.358 nan 8.270 nan 0.000 0.418 297 L N 0.183 121.320 121.223 -0.143 0.000 2.043 297 L HA -0.157 4.183 4.340 0.000 0.000 0.212 297 L C 1.932 178.677 176.870 -0.208 0.000 1.075 297 L CA 1.398 56.151 54.840 -0.146 0.000 0.752 297 L CB -0.155 41.831 42.059 -0.120 0.000 0.891 297 L HN 0.201 nan 8.230 nan 0.000 0.432 298 V N -0.119 119.582 119.914 -0.354 0.000 3.510 298 V HA -0.051 4.069 4.120 0.000 0.000 0.270 298 V C 1.627 177.591 176.094 -0.216 0.000 1.201 298 V CA 1.012 63.102 62.300 -0.350 0.000 1.166 298 V CB -0.873 30.598 31.823 -0.587 0.000 0.825 298 V HN 0.436 nan 8.190 nan 0.000 0.484 299 R N 0.061 120.458 120.500 -0.171 0.000 2.652 299 R HA 0.362 4.702 4.340 0.000 0.000 0.372 299 R C 1.336 177.587 176.300 -0.080 0.000 1.104 299 R CA 0.391 56.425 56.100 -0.111 0.000 1.072 299 R CB 0.672 30.913 30.300 -0.098 0.000 1.367 299 R HN 0.377 nan 8.270 nan 0.000 0.577 300 G N 1.975 110.727 108.800 -0.080 0.000 2.341 300 G HA2 -0.376 3.584 3.960 0.000 0.000 0.292 300 G HA3 -0.376 3.584 3.960 0.000 0.000 0.292 300 G C -0.036 174.837 174.900 -0.045 0.000 1.021 300 G CA 1.274 46.341 45.100 -0.054 0.000 0.905 300 G HN 0.562 nan 8.290 nan 0.000 0.508 301 E N 0.000 120.168 120.200 -0.054 0.000 2.725 301 E HA 0.000 4.350 4.350 0.000 0.000 0.291 301 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 301 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 301 E HN 0.000 nan 8.360 nan 0.000 0.440