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 1yd8_1_H DATA FIRST_RESID -1 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXI QKVTKRLHTL EEVNNNVRLL SEMLLHYSQE DSSDGDRELM DATA SEQUENCE KELFDQCENK RRTLFKLASE TEDNDNSLGD ILQASDNLSR VINSYKTIIE DATA SEQUENCE G 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 -1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 209 Q N 1.379 121.160 119.800 -0.031 0.000 2.171 209 Q HA 0.207 4.546 4.340 -0.000 0.000 0.218 209 Q C 0.571 176.542 176.000 -0.048 0.000 0.822 209 Q CA -0.056 55.720 55.803 -0.046 0.000 0.987 209 Q CB 0.447 29.148 28.738 -0.062 0.000 1.144 209 Q HN 0.379 nan 8.270 nan 0.000 0.494 210 K N 0.834 121.215 120.400 -0.032 0.000 2.442 210 K HA -0.005 4.315 4.320 -0.000 0.000 0.198 210 K C 1.736 178.325 176.600 -0.018 0.000 1.042 210 K CA 0.799 57.071 56.287 -0.026 0.000 0.958 210 K CB -0.215 32.275 32.500 -0.016 0.000 0.766 210 K HN 0.210 nan 8.250 nan 0.000 0.474 211 V N 0.441 120.345 119.914 -0.017 0.000 2.591 211 V HA -0.144 3.975 4.120 -0.000 0.000 0.249 211 V C 1.577 177.672 176.094 0.001 0.000 1.053 211 V CA 1.914 64.211 62.300 -0.005 0.000 1.068 211 V CB -0.107 31.714 31.823 -0.003 0.000 0.689 211 V HN 0.249 nan 8.190 nan 0.000 0.462 212 T N -0.226 114.315 114.554 -0.022 0.000 2.770 212 T HA -0.112 4.238 4.350 -0.000 0.000 0.258 212 T C 1.852 176.521 174.700 -0.051 0.000 1.039 212 T CA 1.566 63.648 62.100 -0.031 0.000 1.143 212 T CB -0.293 68.500 68.868 -0.125 0.000 0.866 212 T HN 0.447 nan 8.240 nan 0.000 0.428 213 K N 0.849 121.188 120.400 -0.102 0.000 2.228 213 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 213 K C 2.400 179.012 176.600 0.019 0.000 1.045 213 K CA 1.176 57.420 56.287 -0.071 0.000 0.931 213 K CB 0.041 32.505 32.500 -0.060 0.000 0.727 213 K HN 0.027 nan 8.250 nan 0.000 0.458 214 R N 0.958 121.471 120.500 0.020 0.000 2.051 214 R HA -0.073 4.267 4.340 -0.000 0.000 0.225 214 R C 2.068 178.404 176.300 0.059 0.000 1.155 214 R CA 1.439 57.557 56.100 0.031 0.000 0.945 214 R CB -1.221 29.089 30.300 0.017 0.000 0.840 214 R HN 0.216 nan 8.270 nan 0.000 0.432 215 L N 0.829 122.095 121.223 0.073 0.000 2.137 215 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 215 L C 1.746 178.680 176.870 0.107 0.000 1.085 215 L CA 2.058 56.946 54.840 0.081 0.000 0.760 215 L CB -0.907 41.207 42.059 0.092 0.000 0.893 215 L HN 0.383 nan 8.230 nan 0.000 0.434 216 H N -0.999 118.063 119.070 -0.014 0.000 2.421 216 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 216 H C 2.213 177.529 175.328 -0.020 0.000 1.087 216 H CA 1.818 57.857 56.048 -0.016 0.000 1.330 216 H CB -0.343 29.411 29.762 -0.014 0.000 1.388 216 H HN 0.591 nan 8.280 nan 0.000 0.526 217 T N -1.979 112.624 114.554 0.082 0.000 2.942 217 T HA -0.024 4.326 4.350 -0.000 0.000 0.265 217 T C 2.128 176.820 174.700 -0.014 0.000 1.062 217 T CA 0.690 62.802 62.100 0.020 0.000 1.139 217 T CB -0.386 68.488 68.868 0.011 0.000 0.883 217 T HN 0.190 nan 8.240 nan 0.000 0.468 218 L N 0.668 121.886 121.223 -0.008 0.000 2.093 218 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 218 L C 3.100 179.946 176.870 -0.039 0.000 1.085 218 L CA 1.126 55.952 54.840 -0.024 0.000 0.755 218 L CB -0.588 41.464 42.059 -0.011 0.000 0.904 218 L HN 0.133 nan 8.230 nan 0.000 0.435 219 E N 0.313 120.480 120.200 -0.054 0.000 2.058 219 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 219 E C 2.014 178.570 176.600 -0.074 0.000 0.997 219 E CA 1.225 57.577 56.400 -0.080 0.000 0.801 219 E CB -0.188 29.423 29.700 -0.148 0.000 0.746 219 E HN 0.515 nan 8.360 nan 0.000 0.450 220 E N 0.566 120.723 120.200 -0.072 0.000 2.077 220 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 220 E C 2.160 178.727 176.600 -0.055 0.000 0.989 220 E CA 1.110 57.473 56.400 -0.061 0.000 0.800 220 E CB 0.216 29.885 29.700 -0.050 0.000 0.746 220 E HN 0.007 nan 8.360 nan 0.000 0.452 221 V N 1.805 121.686 119.914 -0.054 0.000 2.237 221 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 221 V C 2.391 178.457 176.094 -0.048 0.000 1.046 221 V CA 1.955 64.220 62.300 -0.059 0.000 1.007 221 V CB -0.721 31.062 31.823 -0.065 0.000 0.638 221 V HN 0.373 nan 8.190 nan 0.000 0.445 222 N N 0.202 118.877 118.700 -0.041 0.000 2.149 222 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 222 N C 1.666 177.160 175.510 -0.027 0.000 1.019 222 N CA 1.696 54.728 53.050 -0.030 0.000 0.857 222 N CB -0.380 38.091 38.487 -0.026 0.000 0.997 222 N HN 0.628 nan 8.380 nan 0.000 0.426 223 N N 0.609 119.287 118.700 -0.036 0.000 2.000 223 N HA -0.150 4.590 4.740 -0.000 0.000 0.198 223 N C 1.453 176.948 175.510 -0.026 0.000 1.057 223 N CA 1.643 54.673 53.050 -0.033 0.000 0.858 223 N CB -0.224 38.237 38.487 -0.044 0.000 1.057 223 N HN 0.368 nan 8.380 nan 0.000 0.423 224 N N 0.279 118.961 118.700 -0.031 0.000 2.021 224 N HA -0.178 4.562 4.740 -0.000 0.000 0.198 224 N C 1.773 177.276 175.510 -0.012 0.000 1.041 224 N CA 1.164 54.199 53.050 -0.026 0.000 0.862 224 N CB -0.270 38.193 38.487 -0.039 0.000 1.048 224 N HN -0.019 nan 8.380 nan 0.000 0.427 225 V N 1.652 121.559 119.914 -0.013 0.000 2.428 225 V HA -0.275 3.845 4.120 -0.000 0.000 0.255 225 V C 2.397 178.499 176.094 0.013 0.000 1.080 225 V CA 1.593 63.895 62.300 0.003 0.000 1.083 225 V CB -0.502 31.320 31.823 -0.003 0.000 0.665 225 V HN 0.323 nan 8.190 nan 0.000 0.461 226 R N -0.943 119.560 120.500 0.005 0.000 2.056 226 R HA -0.015 4.325 4.340 -0.000 0.000 0.227 226 R C 2.124 178.433 176.300 0.016 0.000 1.149 226 R CA 1.234 57.341 56.100 0.010 0.000 0.937 226 R CB -1.167 29.133 30.300 0.000 0.000 0.835 226 R HN 0.417 nan 8.270 nan 0.000 0.430 227 L N 1.512 122.738 121.223 0.005 0.000 2.265 227 L HA -0.062 4.278 4.340 -0.000 0.000 0.215 227 L C 2.026 178.907 176.870 0.019 0.000 1.117 227 L CA 1.274 56.117 54.840 0.005 0.000 0.782 227 L CB -0.539 41.516 42.059 -0.007 0.000 0.914 227 L HN 0.151 nan 8.230 nan 0.000 0.441 228 L N -1.295 119.944 121.223 0.027 0.000 2.084 228 L HA -0.117 4.223 4.340 -0.000 0.000 0.202 228 L C 2.432 179.343 176.870 0.069 0.000 1.074 228 L CA 1.287 56.154 54.840 0.045 0.000 0.757 228 L CB -0.269 41.821 42.059 0.050 0.000 0.918 228 L HN 0.505 nan 8.230 nan 0.000 0.444 229 S N -1.517 114.224 115.700 0.068 0.000 2.507 229 S HA -0.220 4.250 4.470 -0.000 0.000 0.235 229 S C 1.621 176.279 174.600 0.097 0.000 0.988 229 S CA 1.126 59.374 58.200 0.080 0.000 0.944 229 S CB -0.243 62.996 63.200 0.066 0.000 0.762 229 S HN 0.550 nan 8.310 nan 0.000 0.526 230 E N 1.170 121.423 120.200 0.088 0.000 2.076 230 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 230 E C 2.015 178.714 176.600 0.164 0.000 0.979 230 E CA 0.873 57.342 56.400 0.115 0.000 0.807 230 E CB -0.182 29.545 29.700 0.045 0.000 0.761 230 E HN 0.580 nan 8.360 nan 0.000 0.454 231 M N 0.493 120.154 119.600 0.100 0.000 2.319 231 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 231 M C 2.278 178.686 176.300 0.179 0.000 1.068 231 M CA 0.831 56.197 55.300 0.110 0.000 1.118 231 M CB -0.060 32.572 32.600 0.054 0.000 1.395 231 M HN 0.211 nan 8.290 nan 0.000 0.435 232 L N -0.077 121.237 121.223 0.151 0.000 2.027 232 L HA -0.206 4.134 4.340 -0.000 0.000 0.206 232 L C 2.466 179.459 176.870 0.205 0.000 1.074 232 L CA 0.737 55.673 54.840 0.161 0.000 0.745 232 L CB -0.592 41.531 42.059 0.108 0.000 0.898 232 L HN 0.307 nan 8.230 nan 0.000 0.433 233 L N -0.282 121.048 121.223 0.177 0.000 2.043 233 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 233 L C 1.853 178.743 176.870 0.032 0.000 1.075 233 L CA 1.988 56.887 54.840 0.098 0.000 0.752 233 L CB -1.288 40.828 42.059 0.095 0.000 0.891 233 L HN 0.405 nan 8.230 nan 0.000 0.432 234 H N -2.991 116.129 119.070 0.083 0.000 2.610 234 H HA 0.104 4.660 4.556 -0.000 0.000 0.302 234 H C -0.583 174.813 175.328 0.114 0.000 1.063 234 H CA -0.279 55.811 56.048 0.070 0.000 1.159 234 H CB -0.638 29.160 29.762 0.060 0.000 1.427 234 H HN 0.170 nan 8.280 nan 0.000 0.553 235 Y N 0.481 120.828 120.300 0.079 0.000 2.342 235 Y HA 0.506 5.056 4.550 -0.000 0.000 0.338 235 Y C -0.539 175.364 175.900 0.005 0.000 0.965 235 Y CA -0.620 57.506 58.100 0.042 0.000 1.159 235 Y CB 0.901 39.378 38.460 0.029 0.000 1.157 235 Y HN -0.014 nan 8.280 nan 0.000 0.486 236 S N 5.144 120.391 115.700 -0.756 0.000 2.542 236 S HA 0.229 4.699 4.470 -0.000 0.000 0.293 236 S C 0.189 174.306 174.600 -0.804 0.000 1.089 236 S CA -0.843 56.940 58.200 -0.695 0.000 0.961 236 S CB 1.839 64.862 63.200 -0.296 0.000 1.062 236 S HN 0.845 nan 8.310 nan 0.000 0.483 237 Q N 2.362 121.834 119.800 -0.546 0.000 1.703 237 Q HA -0.202 4.138 4.340 -0.000 0.000 0.380 237 Q C 2.155 178.048 176.000 -0.178 0.000 1.022 237 Q CA 2.020 57.644 55.803 -0.298 0.000 0.888 237 Q CB -0.771 27.873 28.738 -0.158 0.000 0.960 237 Q HN 0.900 nan 8.270 nan 0.000 0.404 238 E N 1.177 121.306 120.200 -0.118 0.000 2.097 238 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 238 E C 0.057 176.617 176.600 -0.067 0.000 1.000 238 E CA 1.288 57.647 56.400 -0.068 0.000 0.804 238 E CB -0.674 28.994 29.700 -0.055 0.000 0.740 238 E HN 0.310 nan 8.360 nan 0.000 0.454 239 D N 0.756 121.095 120.400 -0.102 0.000 2.416 239 D HA 0.279 4.919 4.640 -0.000 0.000 0.240 239 D C -1.073 175.185 176.300 -0.070 0.000 1.250 239 D CA 0.257 54.211 54.000 -0.076 0.000 0.967 239 D CB 0.123 40.874 40.800 -0.081 0.000 1.059 239 D HN 0.168 nan 8.370 nan 0.000 0.512 240 S N 1.492 117.191 115.700 -0.001 0.000 2.752 240 S HA 0.250 4.720 4.470 -0.000 0.000 0.279 240 S C -0.975 173.671 174.600 0.076 0.000 0.949 240 S CA -0.567 57.676 58.200 0.072 0.000 0.916 240 S CB -0.187 63.113 63.200 0.166 0.000 1.157 240 S HN 0.343 nan 8.310 nan 0.000 0.459 241 S N 1.802 117.553 115.700 0.086 0.000 2.758 241 S HA 0.600 5.070 4.470 -0.000 0.000 0.292 241 S C 0.344 174.986 174.600 0.070 0.000 1.131 241 S CA -0.481 57.757 58.200 0.063 0.000 0.997 241 S CB 0.761 63.989 63.200 0.046 0.000 1.111 241 S HN 0.668 nan 8.310 nan 0.000 0.552 242 D N 1.033 121.463 120.400 0.050 0.000 2.103 242 D HA 0.065 4.705 4.640 -0.000 0.000 0.199 242 D C 2.093 178.417 176.300 0.041 0.000 0.978 242 D CA 1.624 55.652 54.000 0.045 0.000 0.829 242 D CB -0.966 39.855 40.800 0.034 0.000 0.981 242 D HN 0.739 nan 8.370 nan 0.000 0.464 243 G N 0.513 109.333 108.800 0.034 0.000 2.421 243 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 243 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 243 G C 1.387 176.305 174.900 0.030 0.000 1.143 243 G CA 0.478 45.595 45.100 0.028 0.000 0.784 243 G HN 0.166 nan 8.290 nan 0.000 0.541 244 D N 1.434 121.859 120.400 0.041 0.000 2.120 244 D HA -0.171 4.469 4.640 -0.000 0.000 0.191 244 D C 2.731 179.056 176.300 0.041 0.000 0.994 244 D CA 1.738 55.768 54.000 0.049 0.000 0.838 244 D CB 0.067 40.915 40.800 0.080 0.000 0.976 244 D HN 0.418 nan 8.370 nan 0.000 0.447 245 R N 1.100 121.629 120.500 0.047 0.000 2.062 245 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 245 R C 2.244 178.540 176.300 -0.007 0.000 1.136 245 R CA 1.936 58.021 56.100 -0.024 0.000 0.948 245 R CB -0.881 29.407 30.300 -0.020 0.000 0.845 245 R HN 0.134 nan 8.270 nan 0.000 0.430 246 E N 1.700 121.913 120.200 0.020 0.000 2.114 246 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 246 E C 1.925 178.542 176.600 0.029 0.000 1.008 246 E CA 1.723 58.141 56.400 0.030 0.000 0.810 246 E CB -0.590 29.129 29.700 0.030 0.000 0.739 246 E HN 0.407 nan 8.360 nan 0.000 0.456 247 L N 0.219 121.455 121.223 0.020 0.000 1.990 247 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 247 L C 2.474 179.352 176.870 0.014 0.000 1.072 247 L CA 2.595 57.444 54.840 0.014 0.000 0.755 247 L CB -0.666 41.399 42.059 0.010 0.000 0.889 247 L HN 0.329 nan 8.230 nan 0.000 0.432 248 M N -0.501 119.109 119.600 0.016 0.000 2.088 248 M HA -0.294 4.186 4.480 -0.000 0.000 0.256 248 M C 2.169 178.482 176.300 0.022 0.000 1.071 248 M CA 2.265 57.580 55.300 0.024 0.000 1.097 248 M CB -0.686 31.930 32.600 0.027 0.000 1.315 248 M HN 0.203 nan 8.290 nan 0.000 0.406 249 K N -0.091 120.351 120.400 0.070 0.000 2.280 249 K HA -0.189 4.131 4.320 -0.000 0.000 0.202 249 K C 1.848 178.492 176.600 0.073 0.000 1.047 249 K CA 1.293 57.633 56.287 0.088 0.000 0.942 249 K CB -0.192 32.404 32.500 0.159 0.000 0.739 249 K HN 0.463 nan 8.250 nan 0.000 0.457 250 E N 0.674 120.894 120.200 0.034 0.000 2.140 250 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 250 E C 1.819 178.406 176.600 -0.022 0.000 0.973 250 E CA 0.161 56.566 56.400 0.008 0.000 0.829 250 E CB 0.169 29.872 29.700 0.005 0.000 0.781 250 E HN 0.041 nan 8.360 nan 0.000 0.466 251 L N 0.438 121.651 121.223 -0.017 0.000 2.141 251 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 251 L C 1.923 178.758 176.870 -0.058 0.000 1.094 251 L CA 1.229 56.049 54.840 -0.034 0.000 0.763 251 L CB -0.623 41.426 42.059 -0.016 0.000 0.908 251 L HN 0.259 nan 8.230 nan 0.000 0.437 252 F N 0.435 120.222 119.950 -0.272 0.000 2.046 252 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 252 F C 2.391 178.034 175.800 -0.263 0.000 1.123 252 F CA 1.979 59.729 58.000 -0.417 0.000 1.199 252 F CB -0.617 37.860 39.000 -0.870 0.000 0.972 252 F HN 0.185 nan 8.300 nan 0.000 0.474 253 D N 0.148 120.345 120.400 -0.338 0.000 2.126 253 D HA -0.282 4.358 4.640 -0.000 0.000 0.190 253 D C 2.198 178.319 176.300 -0.299 0.000 1.001 253 D CA 2.131 55.921 54.000 -0.351 0.000 0.841 253 D CB -0.531 40.183 40.800 -0.143 0.000 0.949 253 D HN 0.635 nan 8.370 nan 0.000 0.446 254 Q N -0.147 119.538 119.800 -0.193 0.000 2.439 254 Q HA -0.092 4.247 4.340 -0.000 0.000 0.211 254 Q C 2.204 178.103 176.000 -0.169 0.000 0.978 254 Q CA 1.013 56.727 55.803 -0.148 0.000 0.897 254 Q CB -0.381 28.299 28.738 -0.098 0.000 0.956 254 Q HN 0.212 nan 8.270 nan 0.000 0.483 255 C N 1.191 120.354 119.300 -0.229 0.000 2.486 255 C HA 0.007 4.467 4.460 -0.000 0.000 0.279 255 C C 2.236 177.081 174.990 -0.242 0.000 1.302 255 C CA 0.701 59.594 59.018 -0.209 0.000 1.720 255 C CB -0.436 27.189 27.740 -0.192 0.000 2.030 255 C HN 0.622 nan 8.230 nan 0.000 0.490 256 E N 0.675 120.665 120.200 -0.350 0.000 2.153 256 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 256 E C 1.651 178.146 176.600 -0.176 0.000 0.988 256 E CA 1.043 57.276 56.400 -0.280 0.000 0.811 256 E CB -0.290 29.191 29.700 -0.365 0.000 0.746 256 E HN 0.715 nan 8.360 nan 0.000 0.466 257 N N 0.973 119.570 118.700 -0.171 0.000 2.062 257 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 257 N C 1.754 177.193 175.510 -0.119 0.000 1.042 257 N CA 0.932 53.911 53.050 -0.117 0.000 0.845 257 N CB -0.007 38.417 38.487 -0.105 0.000 1.024 257 N HN 0.007 nan 8.380 nan 0.000 0.424 258 K N 1.096 121.416 120.400 -0.133 0.000 2.063 258 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 258 K C 2.131 178.606 176.600 -0.209 0.000 1.048 258 K CA 0.775 56.980 56.287 -0.137 0.000 0.928 258 K CB -0.097 32.331 32.500 -0.120 0.000 0.713 258 K HN 0.114 nan 8.250 nan 0.000 0.442 259 R N 1.293 121.645 120.500 -0.246 0.000 2.117 259 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 259 R C 2.127 178.049 176.300 -0.631 0.000 1.143 259 R CA 1.502 57.350 56.100 -0.420 0.000 0.968 259 R CB -0.059 30.060 30.300 -0.301 0.000 0.863 259 R HN 0.218 nan 8.270 nan 0.000 0.444 260 R N -0.920 119.427 120.500 -0.255 0.000 2.092 260 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 260 R C 2.189 178.471 176.300 -0.031 0.000 1.119 260 R CA 1.807 57.901 56.100 -0.010 0.000 0.970 260 R CB -0.270 30.065 30.300 0.058 0.000 0.864 260 R HN 0.269 nan 8.270 nan 0.000 0.440 261 T N 1.853 116.350 114.554 -0.095 0.000 2.708 261 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 261 T C 1.887 176.540 174.700 -0.078 0.000 1.037 261 T CA 0.918 62.983 62.100 -0.058 0.000 1.146 261 T CB -0.209 68.620 68.868 -0.064 0.000 0.865 261 T HN 0.150 nan 8.240 nan 0.000 0.435 262 L N -0.113 120.993 121.223 -0.194 0.000 2.263 262 L HA -0.092 4.248 4.340 -0.000 0.000 0.216 262 L C 2.111 178.918 176.870 -0.106 0.000 1.111 262 L CA 1.359 56.079 54.840 -0.201 0.000 0.773 262 L CB -0.591 41.273 42.059 -0.325 0.000 0.906 262 L HN 0.318 nan 8.230 nan 0.000 0.439 263 F N -0.520 119.422 119.950 -0.014 0.000 2.335 263 F HA -0.121 4.406 4.527 -0.000 0.000 0.296 263 F C 2.650 178.444 175.800 -0.010 0.000 1.091 263 F CA 0.448 58.441 58.000 -0.011 0.000 1.399 263 F CB 0.000 38.992 39.000 -0.013 0.000 1.067 263 F HN -0.046 nan 8.300 nan 0.000 0.520 264 K N 1.207 121.707 120.400 0.168 0.000 2.057 264 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 264 K C 1.872 178.508 176.600 0.060 0.000 1.050 264 K CA 1.058 57.399 56.287 0.090 0.000 0.935 264 K CB -0.161 32.372 32.500 0.055 0.000 0.715 264 K HN 0.280 nan 8.250 nan 0.000 0.439 265 L N 0.317 121.567 121.223 0.044 0.000 2.291 265 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 265 L C 2.515 179.410 176.870 0.041 0.000 1.120 265 L CA 0.744 55.602 54.840 0.029 0.000 0.799 265 L CB -0.557 41.508 42.059 0.010 0.000 0.925 265 L HN 0.243 nan 8.230 nan 0.000 0.446 266 A N 0.934 123.796 122.820 0.070 0.000 1.840 266 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 266 A C 2.478 180.099 177.584 0.061 0.000 1.198 266 A CA 1.611 53.696 52.037 0.080 0.000 0.608 266 A CB -0.828 18.260 19.000 0.147 0.000 0.839 266 A HN 0.460 nan 8.150 nan 0.000 0.443 267 S N 0.215 115.956 115.700 0.068 0.000 2.520 267 S HA -0.143 4.327 4.470 -0.000 0.000 0.249 267 S C 0.550 175.166 174.600 0.028 0.000 0.983 267 S CA 1.429 59.653 58.200 0.041 0.000 0.958 267 S CB -0.497 62.727 63.200 0.040 0.000 0.750 267 S HN 0.654 nan 8.310 nan 0.000 0.527 268 E N 1.083 121.300 120.200 0.028 0.000 3.167 268 E HA 0.218 4.568 4.350 -0.000 0.000 0.210 268 E C -1.020 175.590 176.600 0.017 0.000 1.004 268 E CA -0.287 56.124 56.400 0.019 0.000 1.256 268 E CB 0.917 30.627 29.700 0.017 0.000 1.193 268 E HN 0.406 nan 8.360 nan 0.000 0.448 269 T N 1.343 115.908 114.554 0.018 0.000 2.928 269 T HA 0.202 4.552 4.350 -0.000 0.000 0.296 269 T C -0.702 174.006 174.700 0.013 0.000 1.000 269 T CA -1.097 61.013 62.100 0.016 0.000 0.989 269 T CB 1.655 70.535 68.868 0.020 0.000 1.005 269 T HN 0.094 nan 8.240 nan 0.000 0.442 270 E N 2.798 123.004 120.200 0.010 0.000 2.113 270 E HA 0.199 4.548 4.350 -0.000 0.000 0.273 270 E C -0.375 176.230 176.600 0.008 0.000 0.924 270 E CA -0.765 55.639 56.400 0.008 0.000 0.764 270 E CB 0.694 30.397 29.700 0.006 0.000 1.104 270 E HN 0.793 nan 8.360 nan 0.000 0.406 271 D N 2.563 122.968 120.400 0.008 0.000 2.781 271 D HA -0.297 4.343 4.640 -0.000 0.000 0.221 271 D C -0.664 175.641 176.300 0.008 0.000 1.224 271 D CA 0.696 54.701 54.000 0.008 0.000 0.625 271 D CB -1.750 39.054 40.800 0.006 0.000 0.987 271 D HN 0.663 nan 8.370 nan 0.000 0.402 272 N N 0.397 119.103 118.700 0.009 0.000 2.419 272 N HA 0.094 4.834 4.740 -0.000 0.000 0.277 272 N C -0.009 175.507 175.510 0.010 0.000 1.006 272 N CA -0.678 52.377 53.050 0.009 0.000 0.923 272 N CB 1.170 39.663 38.487 0.009 0.000 1.140 272 N HN -0.071 nan 8.380 nan 0.000 0.488 273 D N 2.244 122.649 120.400 0.008 0.000 2.232 273 D HA -0.051 4.589 4.640 -0.000 0.000 0.242 273 D C 1.185 177.491 176.300 0.009 0.000 1.330 273 D CA 0.438 54.443 54.000 0.009 0.000 0.954 273 D CB 0.276 41.080 40.800 0.007 0.000 1.202 273 D HN 0.697 nan 8.370 nan 0.000 0.530 274 N N -0.118 118.588 118.700 0.009 0.000 1.744 274 N HA -0.411 4.329 4.740 -0.000 0.000 0.134 274 N C 1.439 176.956 175.510 0.010 0.000 0.214 274 N CA 2.671 55.727 53.050 0.009 0.000 1.374 274 N CB -1.192 37.300 38.487 0.008 0.000 1.222 274 N HN 0.349 nan 8.380 nan 0.000 0.502 275 S N -0.341 115.365 115.700 0.010 0.000 2.513 275 S HA -0.322 4.148 4.470 -0.000 0.000 0.311 275 S C 1.585 176.193 174.600 0.014 0.000 1.227 275 S CA 2.296 60.502 58.200 0.010 0.000 1.234 275 S CB -0.619 62.587 63.200 0.010 0.000 1.244 275 S HN 0.378 nan 8.310 nan 0.000 0.445 276 L N 1.556 122.789 121.223 0.017 0.000 2.005 276 L HA 0.140 4.480 4.340 -0.000 0.000 0.207 276 L C 2.627 179.510 176.870 0.023 0.000 1.072 276 L CA 2.469 57.323 54.840 0.024 0.000 0.744 276 L CB -1.727 40.347 42.059 0.026 0.000 0.895 276 L HN 0.473 nan 8.230 nan 0.000 0.433 277 G N -0.755 108.056 108.800 0.019 0.000 2.574 277 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.220 277 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.220 277 G C 1.291 176.199 174.900 0.014 0.000 1.173 277 G CA 1.144 46.255 45.100 0.017 0.000 0.772 277 G HN 0.467 nan 8.290 nan 0.000 0.585 278 D N 0.410 120.816 120.400 0.010 0.000 2.144 278 D HA -0.052 4.587 4.640 -0.000 0.000 0.199 278 D C 2.560 178.860 176.300 -0.000 0.000 0.984 278 D CA 0.517 54.520 54.000 0.005 0.000 0.834 278 D CB -0.104 40.698 40.800 0.004 0.000 0.955 278 D HN 0.392 nan 8.370 nan 0.000 0.465 279 I N 0.632 121.204 120.570 0.003 0.000 2.202 279 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 279 I C 2.412 178.526 176.117 -0.005 0.000 1.091 279 I CA 0.691 61.988 61.300 -0.005 0.000 1.368 279 I CB -0.081 37.924 38.000 0.008 0.000 1.058 279 I HN -0.060 nan 8.210 nan 0.000 0.410 280 L N -0.022 121.216 121.223 0.025 0.000 2.141 280 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 280 L C 2.608 179.494 176.870 0.027 0.000 1.094 280 L CA 1.113 55.981 54.840 0.047 0.000 0.763 280 L CB -0.529 41.569 42.059 0.065 0.000 0.908 280 L HN 0.346 nan 8.230 nan 0.000 0.437 281 Q N 0.024 119.832 119.800 0.014 0.000 1.993 281 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 281 Q C 2.372 178.369 176.000 -0.005 0.000 0.984 281 Q CA 1.913 57.721 55.803 0.009 0.000 0.837 281 Q CB -0.112 28.630 28.738 0.006 0.000 0.902 281 Q HN 0.522 nan 8.270 nan 0.000 0.423 282 A N 0.814 123.621 122.820 -0.021 0.000 1.873 282 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 282 A C 2.236 179.784 177.584 -0.060 0.000 1.193 282 A CA 2.523 54.536 52.037 -0.039 0.000 0.629 282 A CB -1.240 17.730 19.000 -0.051 0.000 0.826 282 A HN 0.651 nan 8.150 nan 0.000 0.447 283 S N 0.279 115.923 115.700 -0.094 0.000 2.389 283 S HA -0.330 4.140 4.470 -0.000 0.000 0.231 283 S C 1.618 176.188 174.600 -0.050 0.000 1.052 283 S CA 2.092 60.200 58.200 -0.153 0.000 1.053 283 S CB -0.878 62.198 63.200 -0.208 0.000 0.886 283 S HN 0.639 nan 8.310 nan 0.000 0.456 284 D N 2.117 122.518 120.400 0.001 0.000 2.144 284 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 284 D C 1.844 178.157 176.300 0.022 0.000 0.984 284 D CA 1.547 55.565 54.000 0.030 0.000 0.834 284 D CB -0.278 40.543 40.800 0.035 0.000 0.955 284 D HN 0.498 nan 8.370 nan 0.000 0.465 285 N N 0.001 118.704 118.700 0.006 0.000 2.207 285 N HA -0.080 4.659 4.740 -0.000 0.000 0.182 285 N C 2.094 177.611 175.510 0.011 0.000 1.020 285 N CA 0.344 53.401 53.050 0.011 0.000 0.858 285 N CB -0.418 38.071 38.487 0.003 0.000 0.991 285 N HN 0.287 nan 8.380 nan 0.000 0.427 286 L N 0.998 122.212 121.223 -0.016 0.000 1.990 286 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 286 L C 2.453 179.332 176.870 0.015 0.000 1.072 286 L CA 1.189 56.013 54.840 -0.026 0.000 0.755 286 L CB -0.409 41.595 42.059 -0.092 0.000 0.889 286 L HN 0.103 nan 8.230 nan 0.000 0.432 287 S N -0.937 114.779 115.700 0.027 0.000 2.353 287 S HA -0.241 4.229 4.470 -0.000 0.000 0.222 287 S C 2.003 176.654 174.600 0.085 0.000 1.035 287 S CA 1.338 59.581 58.200 0.072 0.000 1.025 287 S CB -0.223 63.034 63.200 0.095 0.000 0.902 287 S HN 0.229 nan 8.310 nan 0.000 0.440 288 R N 0.914 121.454 120.500 0.067 0.000 2.133 288 R HA -0.114 4.226 4.340 -0.000 0.000 0.245 288 R C 2.065 178.416 176.300 0.085 0.000 1.137 288 R CA 1.701 57.842 56.100 0.068 0.000 0.947 288 R CB -1.091 29.239 30.300 0.050 0.000 0.865 288 R HN 0.325 nan 8.270 nan 0.000 0.437 289 V N 0.411 120.377 119.914 0.087 0.000 2.515 289 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 289 V C 2.224 178.431 176.094 0.188 0.000 1.058 289 V CA 1.698 64.066 62.300 0.113 0.000 1.064 289 V CB -0.475 31.401 31.823 0.089 0.000 0.675 289 V HN 0.302 nan 8.190 nan 0.000 0.461 290 I N 0.686 121.384 120.570 0.213 0.000 2.179 290 I HA -0.205 3.964 4.170 -0.000 0.000 0.242 290 I C 2.395 178.719 176.117 0.344 0.000 1.088 290 I CA 1.529 63.062 61.300 0.389 0.000 1.357 290 I CB -0.445 37.720 38.000 0.274 0.000 1.051 290 I HN 0.413 nan 8.210 nan 0.000 0.409 291 N N 0.244 119.068 118.700 0.206 0.000 2.171 291 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 291 N C 1.966 177.537 175.510 0.101 0.000 1.021 291 N CA 1.472 54.608 53.050 0.143 0.000 0.854 291 N CB -0.449 38.100 38.487 0.102 0.000 0.994 291 N HN 0.259 nan 8.380 nan 0.000 0.426 292 S N 1.025 116.787 115.700 0.103 0.000 2.359 292 S HA -0.262 4.207 4.470 -0.000 0.000 0.222 292 S C 2.022 176.651 174.600 0.048 0.000 1.038 292 S CA 1.332 59.575 58.200 0.070 0.000 1.051 292 S CB -0.749 62.500 63.200 0.081 0.000 0.944 292 S HN 0.455 nan 8.310 nan 0.000 0.433 293 Y N 2.156 122.412 120.300 -0.073 0.000 2.053 293 Y HA -0.234 4.316 4.550 -0.000 0.000 0.277 293 Y C 2.212 177.958 175.900 -0.256 0.000 1.159 293 Y CA 2.452 60.426 58.100 -0.210 0.000 1.125 293 Y CB -0.727 37.511 38.460 -0.370 0.000 0.969 293 Y HN 0.272 nan 8.280 nan 0.000 0.492 294 K N -0.437 119.879 120.400 -0.141 0.000 2.066 294 K HA -0.325 3.995 4.320 -0.000 0.000 0.221 294 K C 2.141 178.596 176.600 -0.241 0.000 1.056 294 K CA 3.212 59.386 56.287 -0.189 0.000 0.950 294 K CB -0.850 31.659 32.500 0.016 0.000 0.726 294 K HN 0.680 nan 8.250 nan 0.000 0.456 295 T N 0.025 114.499 114.554 -0.133 0.000 2.588 295 T HA -0.137 4.213 4.350 -0.000 0.000 0.261 295 T C 1.989 176.611 174.700 -0.129 0.000 1.069 295 T CA 1.509 63.549 62.100 -0.100 0.000 1.172 295 T CB -0.753 68.089 68.868 -0.043 0.000 0.863 295 T HN 0.177 nan 8.240 nan 0.000 0.408 296 I N 1.096 121.594 120.570 -0.120 0.000 2.229 296 I HA -0.191 3.979 4.170 -0.000 0.000 0.250 296 I C 2.561 178.625 176.117 -0.089 0.000 1.096 296 I CA 1.362 62.621 61.300 -0.068 0.000 1.358 296 I CB -0.547 37.435 38.000 -0.030 0.000 1.047 296 I HN 0.278 nan 8.210 nan 0.000 0.422 297 I N 0.490 120.851 120.570 -0.349 0.000 2.286 297 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 297 I C 2.349 178.358 176.117 -0.181 0.000 1.104 297 I CA 1.588 62.657 61.300 -0.385 0.000 1.397 297 I CB -1.024 36.455 38.000 -0.868 0.000 1.072 297 I HN 0.318 nan 8.210 nan 0.000 0.417 298 E N 0.445 120.533 120.200 -0.187 0.000 2.347 298 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 298 E C 1.234 177.803 176.600 -0.052 0.000 1.008 298 E CA 0.269 56.609 56.400 -0.100 0.000 0.852 298 E CB 0.018 29.662 29.700 -0.092 0.000 0.783 298 E HN 0.445 nan 8.360 nan 0.000 0.505 299 G N 0.000 108.775 108.800 -0.042 0.000 5.446 299 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 299 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 299 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925