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 1td3_1_B DATA FIRST_RESID 212 DATA SEQUENCE VRIFAGNDPA HTATGSSGIS SPTPALTPLM LDEATGKLVV WDGQKAGSAV DATA SEQUENCE GILVLPLEGT ETALTYYKSG TFATEAIHWP ESVDEHKKAN AFAGSALSHA DATA SEQUENCE ALP 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 212 V HA 0.000 nan 4.120 nan 0.000 0.244 212 V C 0.000 176.086 176.094 -0.014 0.000 1.182 212 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 212 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 213 R N 0.372 120.854 120.500 -0.029 0.000 2.781 213 R HA 0.676 5.016 4.340 -0.000 0.000 0.268 213 R C -0.607 175.624 176.300 -0.115 0.000 1.047 213 R CA -0.659 55.409 56.100 -0.053 0.000 0.925 213 R CB 1.815 32.095 30.300 -0.035 0.000 1.246 213 R HN 0.564 nan 8.270 nan 0.000 0.456 214 I N -0.395 120.048 120.570 -0.213 0.000 4.676 214 I HA 0.186 4.356 4.170 -0.000 0.000 0.306 214 I C -0.643 175.095 176.117 -0.631 0.000 1.178 214 I CA 0.540 61.584 61.300 -0.427 0.000 1.335 214 I CB 0.736 38.352 38.000 -0.641 0.000 1.541 214 I HN 0.403 nan 8.210 nan 0.000 0.469 215 F N 2.365 122.146 119.950 -0.282 0.000 2.344 215 F HA 0.468 4.995 4.527 -0.000 0.000 0.344 215 F C 1.218 176.863 175.800 -0.258 0.000 1.140 215 F CA -0.587 57.149 58.000 -0.441 0.000 1.256 215 F CB 0.521 39.242 39.000 -0.465 0.000 1.573 215 F HN -0.033 nan 8.300 nan 0.000 0.547 216 A N 1.931 124.718 122.820 -0.055 0.000 2.190 216 A HA 0.503 4.823 4.320 -0.000 0.000 0.226 216 A C 1.011 178.583 177.584 -0.020 0.000 1.402 216 A CA 0.673 52.702 52.037 -0.014 0.000 1.288 216 A CB -1.123 17.888 19.000 0.020 0.000 0.833 216 A HN 0.694 nan 8.150 nan 0.000 0.564 217 G N -0.816 107.959 108.800 -0.043 0.000 2.673 217 G HA2 0.380 4.339 3.960 -0.000 0.000 0.292 217 G HA3 0.380 4.339 3.960 -0.000 0.000 0.292 217 G C 0.204 175.041 174.900 -0.106 0.000 1.450 217 G CA 0.019 45.079 45.100 -0.066 0.000 0.837 217 G HN 0.203 nan 8.290 nan 0.000 0.505 218 N N -0.079 118.562 118.700 -0.098 0.000 2.409 218 N HA -0.046 4.694 4.740 -0.000 0.000 0.174 218 N C 0.113 175.535 175.510 -0.146 0.000 1.037 218 N CA 0.431 53.412 53.050 -0.116 0.000 0.898 218 N CB -0.061 38.379 38.487 -0.078 0.000 1.010 218 N HN 0.655 nan 8.380 nan 0.000 0.445 219 D N 2.585 122.910 120.400 -0.125 0.000 2.472 219 D HA 0.078 4.717 4.640 -0.000 0.000 0.248 219 D C -2.242 173.924 176.300 -0.224 0.000 1.174 219 D CA -1.172 52.751 54.000 -0.128 0.000 0.883 219 D CB 0.122 40.875 40.800 -0.079 0.000 1.149 219 D HN 0.097 nan 8.370 nan 0.000 0.488 220 P HA 0.092 nan 4.420 nan 0.000 0.261 220 P C -0.610 176.323 177.300 -0.611 0.000 1.173 220 P CA 0.127 62.963 63.100 -0.439 0.000 0.760 220 P CB 0.442 31.916 31.700 -0.378 0.000 0.783 221 A N 3.882 126.311 122.820 -0.652 0.000 2.276 221 A HA 0.400 4.719 4.320 -0.000 0.000 0.300 221 A C -0.439 176.918 177.584 -0.379 0.000 1.235 221 A CA -0.186 51.567 52.037 -0.472 0.000 0.867 221 A CB -0.174 18.425 19.000 -0.669 0.000 1.137 221 A HN 0.646 nan 8.150 nan 0.000 0.527 222 H N 0.315 119.432 119.070 0.078 0.000 2.670 222 H HA 0.690 5.246 4.556 -0.000 0.000 0.361 222 H C 0.554 175.940 175.328 0.096 0.000 1.169 222 H CA -0.045 56.036 56.048 0.055 0.000 1.198 222 H CB 2.007 31.772 29.762 0.006 0.000 1.700 222 H HN 0.734 nan 8.280 nan 0.000 0.542 223 T N -0.862 113.764 114.554 0.120 0.000 2.940 223 T HA 0.901 5.251 4.350 -0.000 0.000 0.288 223 T C -0.471 174.103 174.700 -0.209 0.000 1.045 223 T CA -0.738 61.312 62.100 -0.083 0.000 1.018 223 T CB 1.949 70.728 68.868 -0.148 0.000 1.151 223 T HN 0.788 nan 8.240 nan 0.000 0.529 224 A N 0.746 123.292 122.820 -0.457 0.000 2.610 224 A HA 0.842 5.162 4.320 -0.000 0.000 0.291 224 A C -0.122 177.154 177.584 -0.513 0.000 1.086 224 A CA -0.719 51.027 52.037 -0.486 0.000 0.677 224 A CB 1.079 19.727 19.000 -0.588 0.000 1.278 224 A HN 1.419 nan 8.150 nan 0.000 0.414 225 T N -1.414 113.013 114.554 -0.212 0.000 2.950 225 T HA 0.921 5.270 4.350 -0.000 0.000 0.288 225 T C 0.131 174.933 174.700 0.169 0.000 1.035 225 T CA -0.294 61.801 62.100 -0.009 0.000 1.028 225 T CB 1.880 70.745 68.868 -0.004 0.000 1.109 225 T HN 2.264 nan 8.240 nan 0.000 0.514 226 G N 0.187 109.119 108.800 0.220 0.000 2.547 226 G HA2 0.503 4.462 3.960 -0.000 0.000 0.291 226 G HA3 0.503 4.462 3.960 -0.000 0.000 0.291 226 G C -0.701 174.262 174.900 0.106 0.000 1.471 226 G CA -0.596 44.621 45.100 0.194 0.000 0.798 226 G HN 1.150 nan 8.290 nan 0.000 0.504 227 S N -0.211 115.529 115.700 0.065 0.000 2.516 227 S HA 0.522 4.992 4.470 -0.000 0.000 0.282 227 S C 0.524 175.138 174.600 0.025 0.000 1.286 227 S CA 0.191 58.414 58.200 0.038 0.000 1.066 227 S CB 1.413 64.629 63.200 0.028 0.000 0.884 227 S HN 1.238 nan 8.310 nan 0.000 0.491 228 S N 2.069 117.781 115.700 0.021 0.000 2.578 228 S HA 0.648 5.118 4.470 -0.000 0.000 0.283 228 S C 0.843 175.446 174.600 0.005 0.000 1.195 228 S CA -0.262 57.944 58.200 0.010 0.000 1.050 228 S CB 0.803 64.012 63.200 0.014 0.000 1.012 228 S HN 1.051 nan 8.310 nan 0.000 0.511 229 G N 3.481 112.281 108.800 -0.001 0.000 3.596 229 G HA2 0.286 4.246 3.960 -0.000 0.000 0.274 229 G HA3 0.286 4.246 3.960 -0.000 0.000 0.274 229 G C -0.007 174.893 174.900 -0.001 0.000 1.007 229 G CA -0.298 44.802 45.100 -0.000 0.000 0.825 229 G HN 0.671 nan 8.290 nan 0.000 0.508 230 I N 2.320 122.889 120.570 -0.001 0.000 2.416 230 I HA 0.110 4.280 4.170 -0.000 0.000 0.288 230 I C 1.571 177.687 176.117 -0.001 0.000 1.051 230 I CA -0.197 61.102 61.300 -0.001 0.000 1.375 230 I CB 1.820 39.821 38.000 0.000 0.000 1.407 230 I HN 0.184 nan 8.210 nan 0.000 0.516 231 S N 2.747 118.445 115.700 -0.003 0.000 2.502 231 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 231 S C 0.839 175.437 174.600 -0.005 0.000 1.061 231 S CA -0.092 58.106 58.200 -0.003 0.000 0.935 231 S CB 0.027 63.224 63.200 -0.004 0.000 0.809 231 S HN 0.675 nan 8.310 nan 0.000 0.510 232 S N 2.069 117.765 115.700 -0.007 0.000 2.730 232 S HA 0.668 5.138 4.470 -0.000 0.000 0.284 232 S C -3.197 171.397 174.600 -0.009 0.000 1.153 232 S CA -1.571 56.624 58.200 -0.009 0.000 0.995 232 S CB 0.314 63.507 63.200 -0.012 0.000 1.058 232 S HN 0.073 nan 8.310 nan 0.000 0.552 233 P HA 0.340 nan 4.420 nan 0.000 0.276 233 P C -0.768 176.521 177.300 -0.019 0.000 1.230 233 P CA 0.026 63.117 63.100 -0.013 0.000 0.776 233 P CB 0.871 32.562 31.700 -0.016 0.000 0.888 234 T N 3.368 117.914 114.554 -0.014 0.000 2.921 234 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 234 T C -2.888 171.808 174.700 -0.007 0.000 1.013 234 T CA -2.631 59.459 62.100 -0.017 0.000 0.990 234 T CB 1.019 69.885 68.868 -0.002 0.000 1.023 234 T HN 0.132 nan 8.240 nan 0.000 0.447 235 P HA 0.425 nan 4.420 nan 0.000 0.274 235 P C -0.387 176.979 177.300 0.110 0.000 1.246 235 P CA -0.435 62.679 63.100 0.023 0.000 0.795 235 P CB 0.580 32.233 31.700 -0.079 0.000 1.006 236 A N 1.905 124.795 122.820 0.117 0.000 2.429 236 A HA 0.254 4.573 4.320 -0.000 0.000 0.242 236 A C 1.044 178.689 177.584 0.101 0.000 1.088 236 A CA -0.140 51.955 52.037 0.097 0.000 0.784 236 A CB -1.016 18.032 19.000 0.080 0.000 1.038 236 A HN 0.730 nan 8.150 nan 0.000 0.501 237 L N -0.887 120.350 121.223 0.024 0.000 4.089 237 L HA -0.163 4.177 4.340 -0.000 0.000 0.408 237 L C 0.156 176.915 176.870 -0.184 0.000 1.184 237 L CA 0.490 55.254 54.840 -0.126 0.000 0.947 237 L CB -2.719 39.178 42.059 -0.270 0.000 2.066 237 L HN 0.746 nan 8.230 nan 0.000 0.851 238 T N 0.641 115.169 114.554 -0.044 0.000 2.767 238 T HA 0.469 4.819 4.350 -0.000 0.000 0.288 238 T C -2.174 172.481 174.700 -0.076 0.000 0.963 238 T CA -1.181 60.897 62.100 -0.036 0.000 1.019 238 T CB 1.646 70.543 68.868 0.048 0.000 0.923 238 T HN -0.102 nan 8.240 nan 0.000 0.468 239 P HA 0.245 nan 4.420 nan 0.000 0.268 239 P C -0.735 176.594 177.300 0.048 0.000 1.205 239 P CA -0.176 62.885 63.100 -0.065 0.000 0.771 239 P CB 0.515 32.098 31.700 -0.194 0.000 0.858 240 L N 2.941 124.178 121.223 0.024 0.000 2.319 240 L HA 0.712 5.051 4.340 -0.000 0.000 0.267 240 L C 0.312 177.202 176.870 0.034 0.000 1.011 240 L CA -0.933 53.916 54.840 0.014 0.000 0.818 240 L CB 1.662 43.655 42.059 -0.109 0.000 1.316 240 L HN 0.410 nan 8.230 nan 0.000 0.432 241 M N 0.754 120.396 119.600 0.069 0.000 2.618 241 M HA 0.594 5.074 4.480 -0.000 0.000 0.281 241 M C -1.895 174.423 176.300 0.030 0.000 1.267 241 M CA -0.817 54.545 55.300 0.103 0.000 0.845 241 M CB 2.313 35.073 32.600 0.268 0.000 1.732 241 M HN 0.323 nan 8.290 nan 0.000 0.461 242 L N 1.333 122.575 121.223 0.031 0.000 2.357 242 L HA 0.394 4.734 4.340 -0.000 0.000 0.273 242 L C -0.351 176.532 176.870 0.022 0.000 1.080 242 L CA -0.463 54.383 54.840 0.011 0.000 0.803 242 L CB 0.973 43.040 42.059 0.013 0.000 1.174 242 L HN 0.694 nan 8.230 nan 0.000 0.443 243 D N 2.294 122.701 120.400 0.011 0.000 2.359 243 D HA 0.017 4.657 4.640 -0.000 0.000 0.230 243 D C 0.834 177.140 176.300 0.011 0.000 1.118 243 D CA -0.176 53.830 54.000 0.010 0.000 0.844 243 D CB 1.330 42.132 40.800 0.004 0.000 1.059 243 D HN 0.462 nan 8.370 nan 0.000 0.493 244 E N 3.018 123.225 120.200 0.013 0.000 2.070 244 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 244 E C 1.618 178.224 176.600 0.010 0.000 1.004 244 E CA 1.235 57.643 56.400 0.013 0.000 0.805 244 E CB -0.009 29.698 29.700 0.013 0.000 0.744 244 E HN 0.677 nan 8.360 nan 0.000 0.451 245 A N 0.309 123.133 122.820 0.006 0.000 1.883 245 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 245 A C 2.377 179.964 177.584 0.006 0.000 1.186 245 A CA 2.927 54.967 52.037 0.005 0.000 0.624 245 A CB -0.704 18.297 19.000 0.002 0.000 0.822 245 A HN 0.444 nan 8.150 nan 0.000 0.444 246 T N -5.713 108.844 114.554 0.006 0.000 3.023 246 T HA 0.421 4.771 4.350 -0.000 0.000 0.249 246 T C 1.480 176.185 174.700 0.008 0.000 1.050 246 T CA 1.129 63.233 62.100 0.006 0.000 1.088 246 T CB 0.247 69.118 68.868 0.004 0.000 0.946 246 T HN 1.782 nan 8.240 nan 0.000 0.480 247 G N 1.588 110.393 108.800 0.009 0.000 2.157 247 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 247 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 247 G C -0.053 174.852 174.900 0.008 0.000 0.979 247 G CA 0.211 45.318 45.100 0.011 0.000 0.650 247 G HN 0.685 nan 8.290 nan 0.000 0.529 248 K N -0.450 119.952 120.400 0.004 0.000 2.090 248 K HA 0.699 5.019 4.320 -0.000 0.000 0.249 248 K C 0.465 177.057 176.600 -0.013 0.000 0.995 248 K CA -0.773 55.514 56.287 -0.001 0.000 0.914 248 K CB 1.225 33.725 32.500 0.001 0.000 1.057 248 K HN 0.132 nan 8.250 nan 0.000 0.462 249 L N 2.167 123.372 121.223 -0.030 0.000 2.326 249 L HA 0.358 4.697 4.340 -0.000 0.000 0.278 249 L C -0.075 176.775 176.870 -0.033 0.000 1.092 249 L CA -0.494 54.310 54.840 -0.060 0.000 0.810 249 L CB 1.111 43.089 42.059 -0.135 0.000 1.153 249 L HN 0.436 nan 8.230 nan 0.000 0.439 250 V N 0.662 120.565 119.914 -0.019 0.000 3.165 250 V HA 0.535 4.655 4.120 -0.000 0.000 0.309 250 V C -0.177 175.931 176.094 0.023 0.000 1.267 250 V CA -1.030 61.270 62.300 0.000 0.000 1.067 250 V CB 1.750 33.575 31.823 0.004 0.000 1.082 250 V HN 0.296 nan 8.190 nan 0.000 0.451 251 V N 0.767 120.701 119.914 0.033 0.000 2.763 251 V HA 0.042 4.162 4.120 -0.000 0.000 0.306 251 V C 0.056 176.227 176.094 0.128 0.000 1.059 251 V CA 0.343 62.685 62.300 0.070 0.000 1.138 251 V CB 0.554 32.404 31.823 0.045 0.000 0.940 251 V HN 0.984 nan 8.190 nan 0.000 0.489 252 W N 5.510 126.790 121.300 -0.033 0.000 2.308 252 W HA 0.237 4.897 4.660 -0.000 0.000 0.324 252 W C 1.048 177.565 176.519 -0.003 0.000 1.387 252 W CA -0.690 56.641 57.345 -0.025 0.000 1.250 252 W CB 0.470 29.910 29.460 -0.035 0.000 1.257 252 W HN 0.840 nan 8.180 nan 0.000 0.554 253 D N 2.619 122.768 120.400 -0.419 0.000 2.355 253 D HA 0.092 4.732 4.640 -0.000 0.000 0.218 253 D C 1.751 177.586 176.300 -0.775 0.000 1.004 253 D CA 0.690 54.422 54.000 -0.446 0.000 0.880 253 D CB -0.210 40.425 40.800 -0.276 0.000 0.911 253 D HN 0.723 nan 8.370 nan 0.000 0.528 254 G N 0.016 107.761 108.800 -1.758 0.000 2.184 254 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.264 254 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.264 254 G C 1.183 175.580 174.900 -0.839 0.000 0.975 254 G CA 0.471 44.454 45.100 -1.861 0.000 0.642 254 G HN 0.279 nan 8.290 nan 0.000 0.536 255 Q N -0.156 119.299 119.800 -0.576 0.000 2.230 255 Q HA 0.133 4.473 4.340 -0.000 0.000 0.202 255 Q C 1.153 177.090 176.000 -0.105 0.000 0.963 255 Q CA 1.227 56.879 55.803 -0.253 0.000 0.866 255 Q CB 0.184 28.814 28.738 -0.180 0.000 0.931 255 Q HN 0.665 nan 8.270 nan 0.000 0.452 256 K N -0.315 120.075 120.400 -0.018 0.000 2.427 256 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 256 K C -1.241 175.562 176.600 0.338 0.000 0.931 256 K CA -0.478 55.892 56.287 0.138 0.000 0.793 256 K CB 2.373 34.945 32.500 0.120 0.000 1.211 256 K HN -0.047 nan 8.250 nan 0.000 0.426 257 A N 0.870 123.834 122.820 0.241 0.000 2.440 257 A HA 0.520 4.839 4.320 -0.000 0.000 0.251 257 A C 1.095 178.764 177.584 0.142 0.000 1.089 257 A CA 0.947 53.115 52.037 0.217 0.000 0.779 257 A CB -0.223 18.859 19.000 0.137 0.000 1.022 257 A HN 0.974 nan 8.150 nan 0.000 0.492 258 G N 0.802 109.637 108.800 0.058 0.000 2.176 258 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 258 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 258 G C 1.268 176.198 174.900 0.049 0.000 0.979 258 G CA 1.155 46.277 45.100 0.037 0.000 0.641 258 G HN 1.624 nan 8.290 nan 0.000 0.530 259 S N -0.174 115.595 115.700 0.115 0.000 2.458 259 S HA 0.530 5.000 4.470 -0.000 0.000 0.223 259 S C 1.687 176.312 174.600 0.042 0.000 1.019 259 S CA 1.454 59.763 58.200 0.181 0.000 0.937 259 S CB -0.203 63.243 63.200 0.410 0.000 0.788 259 S HN 1.774 nan 8.310 nan 0.000 0.511 260 A N 1.826 124.412 122.820 -0.390 0.000 2.476 260 A HA 0.408 4.728 4.320 -0.000 0.000 0.275 260 A C 0.871 178.402 177.584 -0.089 0.000 1.133 260 A CA 0.022 51.730 52.037 -0.548 0.000 0.797 260 A CB 0.047 18.182 19.000 -1.443 0.000 1.081 260 A HN 0.923 nan 8.150 nan 0.000 0.510 261 V N 0.967 120.888 119.914 0.012 0.000 3.483 261 V HA 0.634 4.754 4.120 -0.000 0.000 0.301 261 V C 0.612 176.766 176.094 0.100 0.000 1.389 261 V CA 0.440 62.788 62.300 0.080 0.000 1.101 261 V CB -0.778 31.061 31.823 0.026 0.000 0.971 261 V HN 1.443 nan 8.190 nan 0.000 0.434 262 G N -0.151 108.710 108.800 0.101 0.000 2.368 262 G HA2 0.596 4.556 3.960 -0.000 0.000 0.293 262 G HA3 0.596 4.556 3.960 -0.000 0.000 0.293 262 G C -1.804 173.140 174.900 0.073 0.000 1.467 262 G CA -0.776 44.400 45.100 0.127 0.000 0.804 262 G HN 0.176 nan 8.290 nan 0.000 0.535 263 I N 0.721 121.335 120.570 0.074 0.000 2.466 263 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 263 I C -0.244 175.940 176.117 0.112 0.000 1.026 263 I CA -0.885 60.401 61.300 -0.023 0.000 1.078 263 I CB 1.998 39.789 38.000 -0.347 0.000 1.249 263 I HN 0.455 nan 8.210 nan 0.000 0.429 264 L N 7.429 128.682 121.223 0.051 0.000 2.559 264 L HA 0.040 4.380 4.340 -0.000 0.000 0.274 264 L C 0.714 177.596 176.870 0.019 0.000 1.205 264 L CA 0.780 55.647 54.840 0.046 0.000 0.907 264 L CB 1.062 43.140 42.059 0.032 0.000 1.153 264 L HN 0.504 nan 8.230 nan 0.000 0.490 265 V N 5.293 125.142 119.914 -0.108 0.000 2.273 265 V HA -0.045 4.075 4.120 -0.000 0.000 0.242 265 V C 0.932 177.008 176.094 -0.030 0.000 1.035 265 V CA 0.996 63.167 62.300 -0.215 0.000 1.013 265 V CB -0.491 31.083 31.823 -0.415 0.000 0.652 265 V HN 0.612 nan 8.190 nan 0.000 0.452 266 L N 1.412 122.619 121.223 -0.027 0.000 2.330 266 L HA 0.465 4.805 4.340 -0.000 0.000 0.271 266 L C -2.438 174.443 176.870 0.018 0.000 1.013 266 L CA -1.995 52.849 54.840 0.007 0.000 0.816 266 L CB 1.493 43.551 42.059 -0.002 0.000 1.287 266 L HN 0.075 nan 8.230 nan 0.000 0.435 267 P HA 0.183 nan 4.420 nan 0.000 0.272 267 P C -1.170 176.139 177.300 0.014 0.000 1.223 267 P CA -0.103 63.011 63.100 0.023 0.000 0.784 267 P CB 1.078 32.792 31.700 0.023 0.000 0.923 268 L N 1.906 123.135 121.223 0.011 0.000 2.342 268 L HA 0.292 4.632 4.340 -0.000 0.000 0.271 268 L C 1.698 178.570 176.870 0.003 0.000 1.008 268 L CA -0.755 54.089 54.840 0.007 0.000 0.818 268 L CB 1.635 43.699 42.059 0.008 0.000 1.296 268 L HN 0.270 nan 8.230 nan 0.000 0.427 269 E N 1.631 121.832 120.200 0.002 0.000 2.076 269 E HA 0.027 4.377 4.350 -0.000 0.000 0.190 269 E C 1.309 177.908 176.600 -0.002 0.000 0.979 269 E CA 1.132 57.532 56.400 -0.000 0.000 0.807 269 E CB 0.253 29.953 29.700 0.001 0.000 0.761 269 E HN 0.967 nan 8.360 nan 0.000 0.454 270 G N 0.404 109.204 108.800 0.000 0.000 2.183 270 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.168 270 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.168 270 G C 0.901 175.801 174.900 0.000 0.000 1.008 270 G CA 0.732 45.832 45.100 -0.001 0.000 0.677 270 G HN 0.324 nan 8.290 nan 0.000 0.498 271 T N -1.762 112.793 114.554 0.002 0.000 3.043 271 T HA 0.455 4.805 4.350 -0.000 0.000 0.272 271 T C 0.425 175.127 174.700 0.004 0.000 0.990 271 T CA 0.558 62.660 62.100 0.002 0.000 0.897 271 T CB 0.845 69.714 68.868 0.001 0.000 1.111 271 T HN 0.220 nan 8.240 nan 0.000 0.529 272 E N 2.369 122.572 120.200 0.006 0.000 2.383 272 E HA 0.335 4.685 4.350 -0.000 0.000 0.264 272 E C 1.389 177.995 176.600 0.010 0.000 1.050 272 E CA 0.364 56.769 56.400 0.008 0.000 0.896 272 E CB 1.084 30.790 29.700 0.010 0.000 0.982 272 E HN 0.404 nan 8.360 nan 0.000 0.424 273 T N -1.289 113.272 114.554 0.011 0.000 3.051 273 T HA 0.404 4.754 4.350 -0.000 0.000 0.255 273 T C 0.662 175.373 174.700 0.019 0.000 1.085 273 T CA 0.149 62.256 62.100 0.013 0.000 1.109 273 T CB 0.335 69.210 68.868 0.011 0.000 0.921 273 T HN 0.395 nan 8.240 nan 0.000 0.488 274 A N 1.147 123.980 122.820 0.022 0.000 2.423 274 A HA 0.833 5.153 4.320 -0.000 0.000 0.304 274 A C -1.150 176.457 177.584 0.038 0.000 1.104 274 A CA -1.126 50.931 52.037 0.033 0.000 0.757 274 A CB 1.400 20.418 19.000 0.030 0.000 1.313 274 A HN 0.670 nan 8.150 nan 0.000 0.423 275 L N -2.277 118.983 121.223 0.062 0.000 2.479 275 L HA 0.929 5.269 4.340 -0.000 0.000 0.255 275 L C -0.566 176.372 176.870 0.114 0.000 1.026 275 L CA -0.423 54.460 54.840 0.072 0.000 0.842 275 L CB 1.560 43.659 42.059 0.068 0.000 1.444 275 L HN 0.419 nan 8.230 nan 0.000 0.409 276 T N 1.378 115.979 114.554 0.079 0.000 2.807 276 T HA 0.772 5.122 4.350 -0.000 0.000 0.279 276 T C -1.320 173.412 174.700 0.052 0.000 0.993 276 T CA -0.174 61.938 62.100 0.020 0.000 0.970 276 T CB 0.913 69.739 68.868 -0.070 0.000 0.950 276 T HN 0.744 nan 8.240 nan 0.000 0.441 277 Y N -0.089 120.137 120.300 -0.125 0.000 2.588 277 Y HA 0.707 5.257 4.550 -0.000 0.000 0.343 277 Y C -1.494 174.335 175.900 -0.118 0.000 1.065 277 Y CA -2.102 55.912 58.100 -0.144 0.000 1.038 277 Y CB 0.681 39.116 38.460 -0.042 0.000 1.297 277 Y HN 0.547 nan 8.280 nan 0.000 0.467 278 Y N 2.248 122.636 120.300 0.146 0.000 2.402 278 Y HA 0.251 4.801 4.550 0.000 0.000 0.333 278 Y C 1.120 177.107 175.900 0.144 0.000 1.076 278 Y CA -0.230 57.950 58.100 0.133 0.000 1.299 278 Y CB 1.305 39.931 38.460 0.277 0.000 1.197 278 Y HN 0.731 nan 8.280 nan 0.000 0.517 279 K N 0.123 120.661 120.400 0.229 0.000 2.358 279 K HA 0.307 4.627 4.320 -0.000 0.000 0.197 279 K C -0.180 176.541 176.600 0.201 0.000 1.025 279 K CA 0.149 56.562 56.287 0.210 0.000 1.104 279 K CB 0.461 33.018 32.500 0.095 0.000 0.855 279 K HN 0.506 nan 8.250 nan 0.000 0.531 280 S N -1.263 114.576 115.700 0.231 0.000 2.636 280 S HA 0.752 5.222 4.470 -0.000 0.000 0.268 280 S C -0.309 174.402 174.600 0.185 0.000 1.159 280 S CA -0.354 57.950 58.200 0.174 0.000 0.815 280 S CB 1.468 64.765 63.200 0.162 0.000 1.130 280 S HN 0.630 nan 8.310 nan 0.000 0.471 281 G N -0.224 108.623 108.800 0.078 0.000 2.423 281 G HA2 0.306 4.266 3.960 -0.000 0.000 0.684 281 G HA3 0.306 4.266 3.960 -0.000 0.000 0.684 281 G C -0.907 174.015 174.900 0.037 0.000 1.309 281 G CA -0.362 44.713 45.100 -0.042 0.000 0.950 281 G HN 1.267 nan 8.290 nan 0.000 0.587 282 T N 1.384 115.872 114.554 -0.111 0.000 2.809 282 T HA 0.637 4.987 4.350 -0.000 0.000 0.296 282 T C -0.564 174.089 174.700 -0.079 0.000 1.015 282 T CA -0.091 62.013 62.100 0.005 0.000 0.954 282 T CB 0.446 69.303 68.868 -0.019 0.000 0.950 282 T HN 0.464 nan 8.240 nan 0.000 0.450 283 F N 1.547 121.481 119.950 -0.027 0.000 2.440 283 F HA 0.685 5.212 4.527 -0.000 0.000 0.328 283 F C 0.781 176.592 175.800 0.020 0.000 1.070 283 F CA -1.526 56.428 58.000 -0.078 0.000 1.011 283 F CB 0.829 39.699 39.000 -0.217 0.000 1.226 283 F HN 0.522 nan 8.300 nan 0.000 0.491 284 A N 1.134 124.038 122.820 0.140 0.000 2.347 284 A HA 0.354 4.674 4.320 -0.000 0.000 0.287 284 A C 1.040 178.738 177.584 0.190 0.000 1.199 284 A CA -0.276 51.838 52.037 0.128 0.000 0.851 284 A CB -0.256 18.764 19.000 0.033 0.000 1.118 284 A HN 0.906 nan 8.150 nan 0.000 0.525 285 T N 2.345 117.088 114.554 0.314 0.000 2.649 285 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 285 T C 1.410 176.316 174.700 0.344 0.000 1.036 285 T CA 2.526 64.876 62.100 0.416 0.000 1.157 285 T CB -0.252 68.886 68.868 0.451 0.000 0.861 285 T HN 0.828 nan 8.240 nan 0.000 0.445 286 E N 1.101 121.426 120.200 0.208 0.000 2.401 286 E HA 0.102 4.451 4.350 -0.000 0.000 0.199 286 E C 2.078 178.710 176.600 0.053 0.000 1.023 286 E CA 0.790 57.277 56.400 0.144 0.000 0.859 286 E CB -0.306 29.451 29.700 0.095 0.000 0.780 286 E HN 0.588 nan 8.360 nan 0.000 0.523 287 A N 0.232 123.046 122.820 -0.010 0.000 2.147 287 A HA 0.169 4.489 4.320 -0.000 0.000 0.211 287 A C 0.832 178.230 177.584 -0.311 0.000 1.160 287 A CA -0.103 51.856 52.037 -0.131 0.000 0.781 287 A CB 0.039 18.965 19.000 -0.125 0.000 0.842 287 A HN 0.100 nan 8.150 nan 0.000 0.475 288 I N 0.993 121.361 120.570 -0.337 0.000 2.472 288 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 288 I C -0.231 175.465 176.117 -0.702 0.000 1.016 288 I CA -0.672 60.235 61.300 -0.655 0.000 1.348 288 I CB 0.670 38.097 38.000 -0.956 0.000 1.417 288 I HN 0.186 nan 8.210 nan 0.000 0.521 289 H N 5.336 124.157 119.070 -0.415 0.000 3.008 289 H HA 0.111 4.667 4.556 -0.000 0.000 0.268 289 H C -0.820 174.364 175.328 -0.239 0.000 1.323 289 H CA -0.533 55.380 56.048 -0.226 0.000 1.401 289 H CB -0.295 29.397 29.762 -0.116 0.000 1.556 289 H HN 0.446 nan 8.280 nan 0.000 0.502 290 W N 4.460 125.846 121.300 0.143 0.000 2.202 290 W HA 0.221 4.881 4.660 0.000 0.000 0.332 290 W C -1.447 175.138 176.519 0.109 0.000 1.263 290 W CA -1.682 55.745 57.345 0.137 0.000 1.223 290 W CB 0.119 29.642 29.460 0.105 0.000 1.128 290 W HN 0.419 nan 8.180 nan 0.000 0.573 291 P HA 0.032 nan 4.420 nan 0.000 0.271 291 P C -0.659 176.714 177.300 0.122 0.000 1.216 291 P CA -0.030 63.165 63.100 0.157 0.000 0.776 291 P CB 0.742 32.471 31.700 0.050 0.000 0.881 292 E N 1.018 121.258 120.200 0.067 0.000 2.452 292 E HA -0.003 4.346 4.350 -0.000 0.000 0.261 292 E C 0.676 177.280 176.600 0.008 0.000 0.987 292 E CA 0.421 56.847 56.400 0.043 0.000 0.926 292 E CB -0.005 29.708 29.700 0.022 0.000 0.934 292 E HN 0.569 nan 8.360 nan 0.000 0.452 293 S N 1.395 117.098 115.700 0.004 0.000 3.127 293 S HA -0.192 4.278 4.470 -0.000 0.000 0.281 293 S C 0.264 174.833 174.600 -0.052 0.000 1.293 293 S CA 0.550 58.735 58.200 -0.026 0.000 1.156 293 S CB -1.212 61.968 63.200 -0.033 0.000 1.389 293 S HN 0.467 nan 8.310 nan 0.000 0.672 294 V N 2.066 121.953 119.914 -0.044 0.000 2.953 294 V HA 0.184 4.304 4.120 -0.000 0.000 0.304 294 V C 0.628 176.663 176.094 -0.097 0.000 1.138 294 V CA 0.922 63.172 62.300 -0.083 0.000 1.266 294 V CB 0.641 32.447 31.823 -0.028 0.000 0.923 294 V HN 0.621 nan 8.190 nan 0.000 0.505 295 D N 4.595 124.929 120.400 -0.111 0.000 2.425 295 D HA 0.061 4.701 4.640 -0.000 0.000 0.247 295 D C 1.035 177.252 176.300 -0.137 0.000 1.147 295 D CA 0.110 54.029 54.000 -0.135 0.000 0.879 295 D CB 1.007 41.735 40.800 -0.120 0.000 1.179 295 D HN 0.629 nan 8.370 nan 0.000 0.456 296 E N 2.493 122.570 120.200 -0.206 0.000 2.118 296 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 296 E C 1.572 178.158 176.600 -0.024 0.000 0.992 296 E CA 1.301 57.609 56.400 -0.153 0.000 0.804 296 E CB -0.288 29.326 29.700 -0.143 0.000 0.741 296 E HN 0.726 nan 8.360 nan 0.000 0.458 297 H N 0.239 119.292 119.070 -0.029 0.000 2.395 297 H HA 0.062 4.618 4.556 -0.000 0.000 0.299 297 H C 2.010 177.345 175.328 0.011 0.000 1.070 297 H CA 0.799 56.839 56.048 -0.013 0.000 1.356 297 H CB 0.195 29.953 29.762 -0.006 0.000 1.401 297 H HN 0.016 nan 8.280 nan 0.000 0.524 298 K N 0.885 121.370 120.400 0.142 0.000 2.288 298 K HA -0.086 4.233 4.320 -0.000 0.000 0.201 298 K C 2.052 178.797 176.600 0.243 0.000 1.048 298 K CA 0.564 56.964 56.287 0.190 0.000 0.956 298 K CB 0.189 32.794 32.500 0.176 0.000 0.746 298 K HN 0.199 nan 8.250 nan 0.000 0.461 299 K N 1.366 121.823 120.400 0.094 0.000 2.007 299 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 299 K C 2.198 178.724 176.600 -0.123 0.000 1.047 299 K CA 1.170 57.365 56.287 -0.154 0.000 0.937 299 K CB -0.128 32.108 32.500 -0.439 0.000 0.718 299 K HN 0.057 nan 8.250 nan 0.000 0.438 300 A N 1.546 124.356 122.820 -0.016 0.000 1.940 300 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 300 A C 1.306 178.899 177.584 0.015 0.000 1.176 300 A CA 1.743 53.792 52.037 0.020 0.000 0.631 300 A CB -0.399 18.595 19.000 -0.011 0.000 0.814 300 A HN 0.443 nan 8.150 nan 0.000 0.446 301 N N -0.404 118.317 118.700 0.034 0.000 2.279 301 N HA 0.335 5.075 4.740 -0.000 0.000 0.226 301 N C 1.251 176.745 175.510 -0.026 0.000 1.126 301 N CA 0.684 53.750 53.050 0.027 0.000 0.846 301 N CB 0.172 38.683 38.487 0.039 0.000 1.050 301 N HN 0.428 nan 8.380 nan 0.000 0.502 302 A N 0.377 123.100 122.820 -0.161 0.000 1.892 302 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 302 A C 1.240 178.413 177.584 -0.684 0.000 1.188 302 A CA 1.328 52.969 52.037 -0.660 0.000 0.631 302 A CB -0.642 17.563 19.000 -1.324 0.000 0.822 302 A HN 0.280 nan 8.150 nan 0.000 0.447 303 F N -0.132 119.780 119.950 -0.063 0.000 2.727 303 F HA 0.482 5.009 4.527 -0.000 0.000 0.302 303 F C 1.340 177.143 175.800 0.005 0.000 1.097 303 F CA -0.302 57.672 58.000 -0.044 0.000 1.330 303 F CB -0.270 38.735 39.000 0.008 0.000 1.084 303 F HN 0.170 nan 8.300 nan 0.000 0.578 304 A N 0.954 123.854 122.820 0.134 0.000 2.573 304 A HA 0.370 4.690 4.320 -0.000 0.000 0.250 304 A C 1.477 179.114 177.584 0.090 0.000 1.049 304 A CA 1.128 53.225 52.037 0.100 0.000 0.767 304 A CB -0.855 18.182 19.000 0.062 0.000 0.965 304 A HN 0.920 nan 8.150 nan 0.000 0.514 305 G N 1.391 110.245 108.800 0.090 0.000 2.352 305 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.204 305 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.204 305 G C 0.764 175.719 174.900 0.090 0.000 1.004 305 G CA 0.663 45.810 45.100 0.078 0.000 0.648 305 G HN 2.046 nan 8.290 nan 0.000 0.491 306 S N 0.092 115.864 115.700 0.120 0.000 2.647 306 S HA 0.790 5.260 4.470 -0.000 0.000 0.284 306 S C 1.489 176.158 174.600 0.115 0.000 1.134 306 S CA 0.572 58.847 58.200 0.126 0.000 1.027 306 S CB 1.573 64.871 63.200 0.164 0.000 1.180 306 S HN 1.621 nan 8.310 nan 0.000 0.521 307 A N -0.574 122.314 122.820 0.113 0.000 2.275 307 A HA 0.447 4.767 4.320 -0.000 0.000 0.212 307 A C 0.606 178.245 177.584 0.091 0.000 1.201 307 A CA -0.269 51.827 52.037 0.099 0.000 0.843 307 A CB -0.746 18.319 19.000 0.108 0.000 0.873 307 A HN 0.639 nan 8.150 nan 0.000 0.492 308 L N 0.379 121.649 121.223 0.077 0.000 2.416 308 L HA 0.580 4.920 4.340 -0.000 0.000 0.262 308 L C 0.524 177.414 176.870 0.033 0.000 1.093 308 L CA -0.112 54.715 54.840 -0.022 0.000 0.801 308 L CB 1.560 43.412 42.059 -0.346 0.000 1.191 308 L HN 0.367 nan 8.230 nan 0.000 0.459 309 S N -0.999 114.711 115.700 0.017 0.000 2.627 309 S HA 0.634 5.104 4.470 -0.000 0.000 0.268 309 S C -1.333 173.413 174.600 0.244 0.000 1.130 309 S CA -1.047 57.249 58.200 0.159 0.000 0.819 309 S CB 1.769 65.028 63.200 0.099 0.000 1.100 309 S HN 0.880 nan 8.310 nan 0.000 0.465 310 H N -0.893 118.306 119.070 0.214 0.000 3.008 310 H HA 0.963 5.519 4.556 0.000 0.000 0.354 310 H C -0.715 174.718 175.328 0.176 0.000 1.252 310 H CA -0.651 55.535 56.048 0.230 0.000 1.117 310 H CB 1.128 31.112 29.762 0.370 0.000 1.857 310 H HN 1.429 nan 8.280 nan 0.000 0.547 311 A N 0.734 123.697 122.820 0.240 0.000 2.511 311 A HA 0.759 5.079 4.320 -0.000 0.000 0.293 311 A C -0.986 176.693 177.584 0.157 0.000 1.098 311 A CA -0.724 51.390 52.037 0.128 0.000 0.643 311 A CB 0.327 19.356 19.000 0.049 0.000 1.302 311 A HN 1.422 nan 8.150 nan 0.000 0.446 312 A N -0.100 122.782 122.820 0.103 0.000 2.531 312 A HA 0.438 4.758 4.320 -0.000 0.000 0.236 312 A C 1.343 178.967 177.584 0.067 0.000 1.062 312 A CA 0.483 52.572 52.037 0.087 0.000 0.760 312 A CB -0.339 18.696 19.000 0.058 0.000 0.995 312 A HN 2.028 nan 8.150 nan 0.000 0.501 313 L N 2.718 123.976 121.223 0.059 0.000 2.107 313 L HA -0.182 4.157 4.340 -0.000 0.000 0.242 313 L C -1.287 175.597 176.870 0.024 0.000 1.115 313 L CA 3.060 57.922 54.840 0.036 0.000 0.842 313 L CB -1.444 40.631 42.059 0.027 0.000 0.941 313 L HN 0.638 nan 8.230 nan 0.000 0.448 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 63.113 63.100 0.021 0.000 0.800 314 P CB 0.000 31.710 31.700 0.017 0.000 0.726