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 1tcz_1_B DATA FIRST_RESID 215 DATA SEQUENCE SDPAHTATAP GGLSAKAPAM TPLMLDTSSR KLVAWDGTTD GAAVGILAVA DATA SEQUENCE ADQTSTTLTF YKSGTFRYED VLWPEAASDE TKKRTAFAGT AISIV 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 215 S HA 0.000 nan 4.470 nan 0.000 0.327 215 S C 0.000 174.529 174.600 -0.119 0.000 1.055 215 S CA 0.000 58.136 58.200 -0.106 0.000 1.107 215 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 216 D N 4.038 124.358 120.400 -0.134 0.000 2.414 216 D HA 0.352 4.997 4.640 0.008 0.000 0.242 216 D C -2.190 173.990 176.300 -0.200 0.000 1.129 216 D CA -0.652 53.267 54.000 -0.135 0.000 0.885 216 D CB -0.013 40.718 40.800 -0.115 0.000 1.198 216 D HN 0.269 nan 8.370 nan 0.000 0.437 217 P HA 0.209 nan 4.420 nan 0.000 0.271 217 P C -0.909 176.125 177.300 -0.442 0.000 1.218 217 P CA -0.546 62.339 63.100 -0.358 0.000 0.780 217 P CB 0.742 32.167 31.700 -0.458 0.000 0.901 218 A N 3.552 126.157 122.820 -0.358 0.000 2.582 218 A HA 0.292 4.617 4.320 0.008 0.000 0.336 218 A C 0.196 177.762 177.584 -0.029 0.000 1.445 218 A CA -0.585 51.350 52.037 -0.171 0.000 0.997 218 A CB -0.524 18.376 19.000 -0.167 0.000 1.148 218 A HN 0.544 nan 8.150 nan 0.000 0.514 219 H N 1.527 120.664 119.070 0.111 0.000 2.562 219 H HA 0.368 4.928 4.556 0.007 0.000 0.352 219 H C 0.886 176.235 175.328 0.035 0.000 1.125 219 H CA 0.788 56.869 56.048 0.055 0.000 1.379 219 H CB 1.282 31.043 29.762 -0.002 0.000 1.464 219 H HN 0.681 nan 8.280 nan 0.000 0.563 220 T N -0.784 113.802 114.554 0.053 0.000 2.936 220 T HA 0.813 5.168 4.350 0.008 0.000 0.282 220 T C 0.013 174.536 174.700 -0.294 0.000 1.003 220 T CA -0.747 61.242 62.100 -0.186 0.000 1.005 220 T CB 2.000 70.726 68.868 -0.236 0.000 1.097 220 T HN 0.739 nan 8.240 nan 0.000 0.532 221 A N 0.643 123.130 122.820 -0.556 0.000 2.599 221 A HA 0.858 5.183 4.320 0.008 0.000 0.290 221 A C -0.251 177.084 177.584 -0.415 0.000 1.101 221 A CA -0.738 50.966 52.037 -0.555 0.000 0.674 221 A CB 1.172 19.680 19.000 -0.821 0.000 1.277 221 A HN 1.454 nan 8.150 nan 0.000 0.419 222 T N -1.716 112.800 114.554 -0.064 0.000 2.907 222 T HA 0.975 5.330 4.350 0.008 0.000 0.292 222 T C -0.371 174.514 174.700 0.310 0.000 1.043 222 T CA -0.088 62.113 62.100 0.168 0.000 1.003 222 T CB 1.664 70.570 68.868 0.064 0.000 1.084 222 T HN 2.470 nan 8.240 nan 0.000 0.483 223 A N 1.755 124.742 122.820 0.279 0.000 2.586 223 A HA 0.809 5.135 4.320 0.008 0.000 0.291 223 A C -3.307 174.314 177.584 0.062 0.000 1.062 223 A CA -1.597 50.535 52.037 0.159 0.000 0.666 223 A CB 0.515 19.602 19.000 0.145 0.000 1.281 223 A HN 0.641 nan 8.150 nan 0.000 0.421 224 P HA 0.339 nan 4.420 nan 0.000 0.265 224 P C 0.194 177.483 177.300 -0.017 0.000 1.193 224 P CA 0.711 63.816 63.100 0.007 0.000 0.765 224 P CB 0.775 32.478 31.700 0.004 0.000 0.823 225 G N 1.170 109.963 108.800 -0.013 0.000 2.420 225 G HA2 0.542 4.507 3.960 0.008 0.000 0.331 225 G HA3 0.542 4.507 3.960 0.008 0.000 0.331 225 G C -0.077 174.812 174.900 -0.018 0.000 1.168 225 G CA -0.899 44.186 45.100 -0.025 0.000 0.936 225 G HN 0.539 nan 8.290 nan 0.000 0.479 226 G N 1.051 109.838 108.800 -0.022 0.000 4.543 226 G HA2 0.392 4.357 3.960 0.008 0.000 0.286 226 G HA3 0.392 4.357 3.960 0.008 0.000 0.286 226 G C 0.314 175.207 174.900 -0.011 0.000 1.112 226 G CA -0.444 44.648 45.100 -0.014 0.000 0.870 226 G HN 0.524 nan 8.290 nan 0.000 0.540 227 L N 1.216 122.432 121.223 -0.012 0.000 2.483 227 L HA 0.167 4.512 4.340 0.008 0.000 0.276 227 L C 1.702 178.569 176.870 -0.006 0.000 1.213 227 L CA 0.085 54.920 54.840 -0.008 0.000 0.843 227 L CB 1.233 43.287 42.059 -0.008 0.000 1.107 227 L HN 0.307 nan 8.230 nan 0.000 0.487 228 S N 0.037 115.734 115.700 -0.005 0.000 2.540 228 S HA 0.545 5.020 4.470 0.008 0.000 0.218 228 S C 0.269 174.866 174.600 -0.005 0.000 0.977 228 S CA 0.085 58.282 58.200 -0.005 0.000 0.918 228 S CB 0.467 63.663 63.200 -0.006 0.000 0.806 228 S HN 0.762 nan 8.310 nan 0.000 0.496 229 A N 0.986 123.803 122.820 -0.004 0.000 2.493 229 A HA 0.634 4.959 4.320 0.008 0.000 0.300 229 A C -1.518 176.063 177.584 -0.004 0.000 1.152 229 A CA -1.078 50.957 52.037 -0.004 0.000 0.643 229 A CB 0.493 19.490 19.000 -0.004 0.000 1.316 229 A HN 0.198 nan 8.150 nan 0.000 0.469 230 K N 0.039 120.436 120.400 -0.004 0.000 2.326 230 K HA 0.520 4.845 4.320 0.008 0.000 0.275 230 K C -0.240 176.358 176.600 -0.004 0.000 1.018 230 K CA 0.519 56.803 56.287 -0.004 0.000 0.962 230 K CB 1.103 33.601 32.500 -0.003 0.000 0.953 230 K HN 0.919 nan 8.250 nan 0.000 0.475 231 A N 4.649 127.466 122.820 -0.005 0.000 2.375 231 A HA 0.466 4.791 4.320 0.008 0.000 0.295 231 A C -2.544 175.035 177.584 -0.009 0.000 1.066 231 A CA -1.584 50.450 52.037 -0.006 0.000 0.722 231 A CB 1.053 20.050 19.000 -0.004 0.000 1.206 231 A HN 0.446 nan 8.150 nan 0.000 0.435 232 P HA 0.456 nan 4.420 nan 0.000 0.278 232 P C 0.169 177.458 177.300 -0.019 0.000 1.258 232 P CA -0.128 62.964 63.100 -0.013 0.000 0.811 232 P CB 1.147 32.839 31.700 -0.013 0.000 1.063 233 A N 2.263 125.074 122.820 -0.015 0.000 2.507 233 A HA 0.329 4.654 4.320 0.008 0.000 0.235 233 A C 1.041 178.609 177.584 -0.026 0.000 1.070 233 A CA 0.418 52.447 52.037 -0.012 0.000 0.768 233 A CB -0.758 18.246 19.000 0.006 0.000 1.011 233 A HN 0.703 nan 8.150 nan 0.000 0.502 234 M N -0.791 118.785 119.600 -0.040 0.000 3.000 234 M HA -0.120 4.365 4.480 0.008 0.000 0.210 234 M C 0.352 176.542 176.300 -0.183 0.000 0.585 234 M CA 1.224 56.445 55.300 -0.132 0.000 0.798 234 M CB -3.225 29.299 32.600 -0.127 0.000 2.852 234 M HN 0.719 nan 8.290 nan 0.000 0.310 235 T N 2.600 117.092 114.554 -0.103 0.000 2.749 235 T HA 0.456 4.811 4.350 0.008 0.000 0.295 235 T C -2.207 172.473 174.700 -0.033 0.000 0.936 235 T CA -0.856 61.201 62.100 -0.071 0.000 1.060 235 T CB 1.222 70.079 68.868 -0.020 0.000 0.904 235 T HN 0.026 nan 8.240 nan 0.000 0.500 236 P HA 0.232 nan 4.420 nan 0.000 0.268 236 P C -0.708 176.700 177.300 0.180 0.000 1.204 236 P CA -0.115 63.081 63.100 0.159 0.000 0.768 236 P CB 0.478 32.370 31.700 0.320 0.000 0.842 237 L N 3.351 124.653 121.223 0.131 0.000 2.333 237 L HA 0.703 5.048 4.340 0.008 0.000 0.269 237 L C 0.397 177.289 176.870 0.036 0.000 1.010 237 L CA -0.872 54.005 54.840 0.060 0.000 0.818 237 L CB 1.582 43.599 42.059 -0.070 0.000 1.306 237 L HN 0.396 nan 8.230 nan 0.000 0.430 238 M N 0.746 120.374 119.600 0.048 0.000 2.704 238 M HA 0.611 5.096 4.480 0.008 0.000 0.284 238 M C -1.864 174.434 176.300 -0.003 0.000 1.275 238 M CA -0.887 54.434 55.300 0.035 0.000 0.811 238 M CB 2.250 34.965 32.600 0.192 0.000 1.741 238 M HN 0.313 nan 8.290 nan 0.000 0.458 239 L N 1.525 122.746 121.223 -0.003 0.000 2.307 239 L HA 0.368 4.713 4.340 0.008 0.000 0.282 239 L C -0.187 176.689 176.870 0.009 0.000 1.051 239 L CA -0.616 54.215 54.840 -0.015 0.000 0.804 239 L CB 1.174 43.223 42.059 -0.016 0.000 1.197 239 L HN 0.744 nan 8.230 nan 0.000 0.431 240 D N 1.800 122.200 120.400 0.000 0.000 2.383 240 D HA -0.015 4.630 4.640 0.008 0.000 0.252 240 D C 0.853 177.157 176.300 0.008 0.000 1.166 240 D CA -0.064 53.941 54.000 0.007 0.000 0.879 240 D CB 1.610 42.410 40.800 -0.000 0.000 1.164 240 D HN 0.552 nan 8.370 nan 0.000 0.462 241 T N 2.629 117.191 114.554 0.013 0.000 2.737 241 T HA -0.139 4.216 4.350 0.008 0.000 0.269 241 T C 1.811 176.515 174.700 0.008 0.000 1.040 241 T CA 1.519 63.627 62.100 0.012 0.000 1.142 241 T CB 0.124 69.000 68.868 0.014 0.000 0.861 241 T HN 0.368 nan 8.240 nan 0.000 0.456 242 S N 1.287 116.990 115.700 0.005 0.000 2.341 242 S HA -0.034 4.441 4.470 0.008 0.000 0.216 242 S C 2.520 177.122 174.600 0.002 0.000 1.034 242 S CA 1.058 59.260 58.200 0.004 0.000 0.964 242 S CB -0.320 62.881 63.200 0.002 0.000 0.882 242 S HN 0.694 nan 8.310 nan 0.000 0.469 243 S N 0.985 116.685 115.700 0.001 0.000 2.446 243 S HA 0.098 4.573 4.470 0.008 0.000 0.225 243 S C 0.794 175.392 174.600 -0.002 0.000 1.016 243 S CA 0.218 58.418 58.200 -0.001 0.000 0.943 243 S CB -0.321 62.877 63.200 -0.003 0.000 0.786 243 S HN 0.406 nan 8.310 nan 0.000 0.508 244 R N 0.438 120.936 120.500 -0.003 0.000 3.878 244 R HA -0.102 4.243 4.340 0.008 0.000 0.330 244 R C -0.645 175.645 176.300 -0.017 0.000 1.186 244 R CA 0.902 56.998 56.100 -0.007 0.000 0.885 244 R CB -2.114 28.185 30.300 -0.002 0.000 1.377 244 R HN 0.532 nan 8.270 nan 0.000 0.523 245 K N 0.814 121.203 120.400 -0.020 0.000 2.102 245 K HA 0.383 4.708 4.320 0.008 0.000 0.244 245 K C 0.543 177.111 176.600 -0.053 0.000 1.021 245 K CA -0.581 55.688 56.287 -0.031 0.000 0.913 245 K CB 0.572 33.059 32.500 -0.022 0.000 1.062 245 K HN -0.015 nan 8.250 nan 0.000 0.485 246 L N 2.317 123.489 121.223 -0.086 0.000 2.319 246 L HA 0.209 4.554 4.340 0.008 0.000 0.280 246 L C -0.124 176.704 176.870 -0.071 0.000 1.099 246 L CA -0.389 54.376 54.840 -0.125 0.000 0.828 246 L CB 0.766 42.683 42.059 -0.238 0.000 1.150 246 L HN 0.392 nan 8.230 nan 0.000 0.442 247 V N 0.737 120.626 119.914 -0.041 0.000 3.141 247 V HA 0.835 4.960 4.120 0.008 0.000 0.312 247 V C 0.034 176.141 176.094 0.022 0.000 1.157 247 V CA -1.142 61.153 62.300 -0.009 0.000 1.041 247 V CB 1.630 33.455 31.823 0.004 0.000 1.071 247 V HN 0.762 nan 8.190 nan 0.000 0.441 248 A N 1.171 124.012 122.820 0.035 0.000 2.511 248 A HA 0.391 4.716 4.320 0.008 0.000 0.242 248 A C -0.405 177.266 177.584 0.145 0.000 1.069 248 A CA -0.053 52.030 52.037 0.076 0.000 0.763 248 A CB -0.233 18.796 19.000 0.048 0.000 1.001 248 A HN 1.400 nan 8.150 nan 0.000 0.498 249 W N 3.085 124.382 121.300 -0.004 0.000 2.210 249 W HA 0.265 4.932 4.660 0.013 0.000 0.330 249 W C 0.445 176.974 176.519 0.017 0.000 1.334 249 W CA 0.122 57.469 57.345 0.003 0.000 1.227 249 W CB 0.472 29.941 29.460 0.015 0.000 1.178 249 W HN 0.837 nan 8.180 nan 0.000 0.560 250 D N 2.439 122.654 120.400 -0.310 0.000 2.363 250 D HA 0.044 4.689 4.640 0.008 0.000 0.220 250 D C 1.796 177.645 176.300 -0.752 0.000 0.994 250 D CA 0.845 54.604 54.000 -0.401 0.000 0.890 250 D CB -0.436 40.223 40.800 -0.235 0.000 0.906 250 D HN 0.767 nan 8.370 nan 0.000 0.530 251 G N -0.316 107.418 108.800 -1.776 0.000 2.189 251 G HA2 -0.359 3.606 3.960 0.008 0.000 0.267 251 G HA3 -0.359 3.606 3.960 0.008 0.000 0.267 251 G C 1.125 175.429 174.900 -0.993 0.000 0.975 251 G CA 1.343 45.299 45.100 -1.907 0.000 0.644 251 G HN 0.693 nan 8.290 nan 0.000 0.537 252 T N -4.080 110.096 114.554 -0.630 0.000 2.964 252 T HA 0.322 4.678 4.350 0.008 0.000 0.250 252 T C 0.933 175.605 174.700 -0.048 0.000 0.982 252 T CA 1.115 63.074 62.100 -0.236 0.000 0.959 252 T CB 0.445 69.208 68.868 -0.175 0.000 1.141 252 T HN 0.359 nan 8.240 nan 0.000 0.494 253 T N 4.015 118.582 114.554 0.020 0.000 2.738 253 T HA 0.284 4.639 4.350 0.008 0.000 0.294 253 T C -0.665 174.226 174.700 0.317 0.000 0.914 253 T CA -0.429 61.765 62.100 0.156 0.000 1.052 253 T CB 0.283 69.249 68.868 0.163 0.000 0.897 253 T HN 0.234 nan 8.240 nan 0.000 0.522 254 D N 2.506 123.023 120.400 0.195 0.000 2.493 254 D HA 0.268 4.913 4.640 0.008 0.000 0.240 254 D C 1.508 177.871 176.300 0.106 0.000 1.142 254 D CA 1.086 55.191 54.000 0.174 0.000 0.872 254 D CB 0.466 41.322 40.800 0.092 0.000 1.173 254 D HN 0.813 nan 8.370 nan 0.000 0.467 255 G N 1.890 110.705 108.800 0.026 0.000 2.166 255 G HA2 -0.336 3.629 3.960 0.008 0.000 0.260 255 G HA3 -0.336 3.629 3.960 0.008 0.000 0.260 255 G C 1.051 175.884 174.900 -0.113 0.000 0.986 255 G CA 0.758 45.812 45.100 -0.078 0.000 0.683 255 G HN 0.701 nan 8.290 nan 0.000 0.527 256 A N -0.478 122.299 122.820 -0.071 0.000 2.169 256 A HA 0.698 5.023 4.320 0.008 0.000 0.212 256 A C 1.724 179.149 177.584 -0.264 0.000 1.153 256 A CA 1.639 53.644 52.037 -0.054 0.000 0.756 256 A CB -0.100 19.005 19.000 0.175 0.000 0.813 256 A HN 2.055 nan 8.150 nan 0.000 0.471 257 A N 0.351 122.731 122.820 -0.733 0.000 2.492 257 A HA 0.414 4.739 4.320 0.008 0.000 0.254 257 A C 1.035 178.399 177.584 -0.367 0.000 1.091 257 A CA 0.470 51.999 52.037 -0.846 0.000 0.768 257 A CB 0.081 18.068 19.000 -1.690 0.000 1.028 257 A HN 1.223 nan 8.150 nan 0.000 0.498 258 V N 0.570 120.430 119.914 -0.091 0.000 3.604 258 V HA 0.647 4.772 4.120 0.008 0.000 0.277 258 V C 0.645 176.885 176.094 0.244 0.000 1.399 258 V CA 0.732 63.076 62.300 0.074 0.000 1.034 258 V CB -0.458 31.374 31.823 0.015 0.000 0.824 258 V HN 1.490 nan 8.190 nan 0.000 0.439 259 G N -0.195 108.787 108.800 0.303 0.000 2.488 259 G HA2 0.655 4.620 3.960 0.008 0.000 0.301 259 G HA3 0.655 4.620 3.960 0.008 0.000 0.301 259 G C -1.996 173.036 174.900 0.221 0.000 1.339 259 G CA -0.716 44.581 45.100 0.328 0.000 0.803 259 G HN 0.167 nan 8.290 nan 0.000 0.482 260 I N 0.617 121.251 120.570 0.106 0.000 2.478 260 I HA 0.292 4.468 4.170 0.008 0.000 0.287 260 I C -0.422 175.745 176.117 0.084 0.000 1.042 260 I CA -0.776 60.496 61.300 -0.046 0.000 1.067 260 I CB 2.016 39.739 38.000 -0.462 0.000 1.233 260 I HN 0.433 nan 8.210 nan 0.000 0.431 261 L N 5.925 127.168 121.223 0.034 0.000 2.540 261 L HA 0.113 4.458 4.340 0.008 0.000 0.276 261 L C 1.049 177.903 176.870 -0.026 0.000 1.212 261 L CA 0.924 55.781 54.840 0.028 0.000 0.893 261 L CB 1.117 43.176 42.059 -0.001 0.000 1.138 261 L HN 0.807 nan 8.230 nan 0.000 0.491 262 A N 4.418 127.150 122.820 -0.147 0.000 2.140 262 A HA 0.407 4.732 4.320 0.008 0.000 0.209 262 A C 0.202 177.682 177.584 -0.172 0.000 1.181 262 A CA 0.283 52.105 52.037 -0.359 0.000 0.824 262 A CB 0.332 18.812 19.000 -0.866 0.000 0.879 262 A HN 0.448 nan 8.150 nan 0.000 0.480 263 V N 0.464 120.317 119.914 -0.101 0.000 2.577 263 V HA 0.612 4.737 4.120 0.008 0.000 0.303 263 V C 0.364 176.440 176.094 -0.030 0.000 1.042 263 V CA -1.004 61.261 62.300 -0.058 0.000 0.872 263 V CB 1.102 32.891 31.823 -0.057 0.000 0.998 263 V HN 0.498 nan 8.190 nan 0.000 0.423 264 A N 3.674 126.482 122.820 -0.021 0.000 2.587 264 A HA 0.648 4.973 4.320 0.008 0.000 0.233 264 A C 0.505 178.083 177.584 -0.011 0.000 1.049 264 A CA 1.038 53.067 52.037 -0.013 0.000 0.754 264 A CB 0.118 19.112 19.000 -0.010 0.000 0.977 264 A HN 1.830 nan 8.150 nan 0.000 0.509 265 A N 1.884 124.699 122.820 -0.008 0.000 2.568 265 A HA 0.841 5.166 4.320 0.008 0.000 0.291 265 A C -0.873 176.708 177.584 -0.005 0.000 1.159 265 A CA 0.048 52.082 52.037 -0.006 0.000 0.679 265 A CB 1.203 20.201 19.000 -0.004 0.000 1.285 265 A HN 1.364 nan 8.150 nan 0.000 0.428 266 D N -2.915 117.483 120.400 -0.004 0.000 2.825 266 D HA 0.298 4.943 4.640 0.008 0.000 0.327 266 D C 0.714 177.011 176.300 -0.004 0.000 1.277 266 D CA 0.046 54.044 54.000 -0.004 0.000 0.950 266 D CB 0.011 40.809 40.800 -0.004 0.000 1.438 266 D HN 0.357 nan 8.370 nan 0.000 0.526 267 Q N -0.221 119.577 119.800 -0.004 0.000 2.368 267 Q HA -0.140 4.205 4.340 0.008 0.000 0.210 267 Q C 1.196 177.194 176.000 -0.003 0.000 0.982 267 Q CA 2.342 58.142 55.803 -0.004 0.000 0.884 267 Q CB -1.307 27.429 28.738 -0.004 0.000 0.933 267 Q HN 0.696 nan 8.270 nan 0.000 0.460 268 T N -2.955 111.597 114.554 -0.003 0.000 3.065 268 T HA 0.163 4.518 4.350 0.008 0.000 0.252 268 T C 0.617 175.316 174.700 -0.001 0.000 1.099 268 T CA -0.064 62.035 62.100 -0.002 0.000 1.063 268 T CB 0.012 68.879 68.868 -0.002 0.000 0.948 268 T HN 0.107 nan 8.240 nan 0.000 0.506 269 S N 3.090 118.789 115.700 -0.002 0.000 2.443 269 S HA 0.221 4.696 4.470 0.008 0.000 0.284 269 S C 1.629 176.229 174.600 0.001 0.000 1.206 269 S CA 0.039 58.239 58.200 -0.000 0.000 1.074 269 S CB 0.885 64.085 63.200 -0.001 0.000 0.963 269 S HN 0.719 nan 8.310 nan 0.000 0.501 270 T N 0.420 114.976 114.554 0.003 0.000 3.023 270 T HA 0.021 4.376 4.350 0.008 0.000 0.266 270 T C 0.669 175.373 174.700 0.008 0.000 1.093 270 T CA 0.524 62.626 62.100 0.004 0.000 1.129 270 T CB -0.039 68.832 68.868 0.005 0.000 0.899 270 T HN 0.467 nan 8.240 nan 0.000 0.491 271 T N 1.893 116.454 114.554 0.013 0.000 2.881 271 T HA 0.645 5.000 4.350 0.008 0.000 0.290 271 T C -0.889 173.831 174.700 0.033 0.000 1.000 271 T CA -0.760 61.356 62.100 0.026 0.000 0.978 271 T CB 1.752 70.637 68.868 0.028 0.000 0.997 271 T HN 0.202 nan 8.240 nan 0.000 0.443 272 L N 2.177 123.433 121.223 0.055 0.000 2.331 272 L HA 0.606 4.951 4.340 0.008 0.000 0.275 272 L C 0.236 177.206 176.870 0.167 0.000 1.022 272 L CA -0.918 53.967 54.840 0.075 0.000 0.812 272 L CB 1.764 43.846 42.059 0.038 0.000 1.257 272 L HN 0.532 nan 8.230 nan 0.000 0.435 273 T N 3.203 117.823 114.554 0.111 0.000 2.749 273 T HA 0.596 4.951 4.350 0.008 0.000 0.287 273 T C -0.588 174.167 174.700 0.092 0.000 0.970 273 T CA -0.249 61.888 62.100 0.063 0.000 0.980 273 T CB 0.284 69.122 68.868 -0.050 0.000 0.924 273 T HN 0.391 nan 8.240 nan 0.000 0.456 274 F N 0.532 120.400 119.950 -0.137 0.000 2.629 274 F HA 0.728 5.259 4.527 0.006 0.000 0.316 274 F C -1.246 174.470 175.800 -0.141 0.000 1.081 274 F CA -1.905 56.000 58.000 -0.158 0.000 0.954 274 F CB 1.047 40.014 39.000 -0.056 0.000 1.337 274 F HN 0.360 nan 8.300 nan 0.000 0.474 275 Y N 1.380 121.683 120.300 0.004 0.000 2.335 275 Y HA 0.279 4.834 4.550 0.008 0.000 0.331 275 Y C 1.066 176.956 175.900 -0.017 0.000 1.094 275 Y CA -0.315 57.749 58.100 -0.060 0.000 1.253 275 Y CB 1.448 39.875 38.460 -0.056 0.000 1.203 275 Y HN 0.688 nan 8.280 nan 0.000 0.508 276 K N -0.094 120.364 120.400 0.098 0.000 2.402 276 K HA 0.334 4.659 4.320 0.008 0.000 0.204 276 K C -0.243 176.451 176.600 0.157 0.000 1.056 276 K CA 0.013 56.372 56.287 0.121 0.000 1.069 276 K CB 0.575 33.067 32.500 -0.013 0.000 0.888 276 K HN 0.485 nan 8.250 nan 0.000 0.546 277 S N -1.055 114.757 115.700 0.186 0.000 2.643 277 S HA 0.787 5.262 4.470 0.008 0.000 0.270 277 S C -0.261 174.392 174.600 0.089 0.000 1.166 277 S CA -0.312 57.966 58.200 0.131 0.000 0.815 277 S CB 1.539 64.817 63.200 0.130 0.000 1.139 277 S HN 0.632 nan 8.310 nan 0.000 0.472 278 G N -0.221 108.530 108.800 -0.081 0.000 2.497 278 G HA2 0.306 4.271 3.960 0.008 0.000 0.686 278 G HA3 0.306 4.271 3.960 0.008 0.000 0.686 278 G C -0.867 173.717 174.900 -0.527 0.000 1.288 278 G CA -0.373 44.486 45.100 -0.402 0.000 0.899 278 G HN 1.215 nan 8.290 nan 0.000 0.608 279 T N 0.762 114.843 114.554 -0.788 0.000 2.807 279 T HA 0.709 5.064 4.350 0.008 0.000 0.279 279 T C -0.810 173.370 174.700 -0.867 0.000 0.993 279 T CA -0.059 61.721 62.100 -0.534 0.000 0.970 279 T CB 0.858 69.552 68.868 -0.289 0.000 0.950 279 T HN 0.514 nan 8.240 nan 0.000 0.441 280 F N 1.220 121.083 119.950 -0.146 0.000 2.551 280 F HA 0.530 5.061 4.527 0.007 0.000 0.316 280 F C 0.788 176.580 175.800 -0.013 0.000 1.089 280 F CA -1.368 56.546 58.000 -0.143 0.000 0.915 280 F CB 1.517 40.365 39.000 -0.253 0.000 1.186 280 F HN 0.200 nan 8.300 nan 0.000 0.456 281 R N 1.194 121.793 120.500 0.165 0.000 2.491 281 R HA 0.017 4.362 4.340 0.008 0.000 0.283 281 R C 0.661 177.137 176.300 0.293 0.000 1.072 281 R CA -0.198 56.014 56.100 0.188 0.000 1.048 281 R CB 0.371 30.747 30.300 0.127 0.000 0.983 281 R HN 0.786 nan 8.270 nan 0.000 0.450 282 Y N 2.827 123.274 120.300 0.246 0.000 2.193 282 Y HA -0.272 4.283 4.550 0.008 0.000 0.285 282 Y C 1.217 177.353 175.900 0.394 0.000 1.166 282 Y CA 2.056 60.394 58.100 0.397 0.000 1.181 282 Y CB 0.190 38.808 38.460 0.265 0.000 0.976 282 Y HN 0.617 nan 8.280 nan 0.000 0.520 283 E N -0.155 120.180 120.200 0.226 0.000 2.274 283 E HA -0.123 4.232 4.350 0.008 0.000 0.194 283 E C 1.500 178.122 176.600 0.038 0.000 0.996 283 E CA 1.323 57.779 56.400 0.093 0.000 0.840 283 E CB -0.189 29.589 29.700 0.130 0.000 0.772 283 E HN 0.520 nan 8.360 nan 0.000 0.491 284 D N -0.343 120.083 120.400 0.044 0.000 2.305 284 D HA -0.002 4.643 4.640 0.008 0.000 0.206 284 D C -0.029 176.205 176.300 -0.110 0.000 0.974 284 D CA 0.237 54.233 54.000 -0.005 0.000 0.871 284 D CB 0.290 41.111 40.800 0.034 0.000 0.947 284 D HN -0.021 nan 8.370 nan 0.000 0.516 285 V N 2.107 121.890 119.914 -0.219 0.000 2.488 285 V HA 0.080 4.205 4.120 0.008 0.000 0.277 285 V C 0.751 176.484 176.094 -0.603 0.000 1.046 285 V CA -0.339 61.625 62.300 -0.561 0.000 0.986 285 V CB 1.262 32.447 31.823 -1.063 0.000 0.989 285 V HN 0.036 nan 8.190 nan 0.000 0.475 286 L N 5.481 126.461 121.223 -0.405 0.000 2.384 286 L HA 0.232 4.577 4.340 0.008 0.000 0.258 286 L C -0.125 176.657 176.870 -0.147 0.000 1.266 286 L CA -0.132 54.589 54.840 -0.199 0.000 1.162 286 L CB -0.522 41.475 42.059 -0.104 0.000 1.375 286 L HN 0.633 nan 8.230 nan 0.000 0.420 287 W N 3.232 124.546 121.300 0.024 0.000 2.158 287 W HA 0.204 4.868 4.660 0.006 0.000 0.339 287 W C -1.383 175.152 176.519 0.027 0.000 1.294 287 W CA -1.313 56.078 57.345 0.077 0.000 1.231 287 W CB -0.283 29.216 29.460 0.064 0.000 1.143 287 W HN 0.231 nan 8.180 nan 0.000 0.571 288 P HA 0.021 nan 4.420 nan 0.000 0.274 288 P C 0.420 177.745 177.300 0.042 0.000 1.231 288 P CA 0.002 63.147 63.100 0.075 0.000 0.790 288 P CB 1.236 32.915 31.700 -0.036 0.000 0.951 289 E N 1.714 121.919 120.200 0.008 0.000 2.160 289 E HA -0.172 4.183 4.350 0.008 0.000 0.195 289 E C 1.892 178.467 176.600 -0.043 0.000 0.991 289 E CA 1.681 58.078 56.400 -0.005 0.000 0.810 289 E CB -0.639 29.055 29.700 -0.009 0.000 0.742 289 E HN 0.596 nan 8.360 nan 0.000 0.466 290 A N 1.063 123.829 122.820 -0.091 0.000 2.070 290 A HA 0.019 4.344 4.320 0.008 0.000 0.220 290 A C 1.615 179.106 177.584 -0.155 0.000 1.159 290 A CA 1.050 53.011 52.037 -0.128 0.000 0.656 290 A CB -0.159 18.736 19.000 -0.174 0.000 0.800 290 A HN 0.143 nan 8.150 nan 0.000 0.453 291 A N 0.925 123.644 122.820 -0.168 0.000 2.915 291 A HA 0.452 4.777 4.320 0.008 0.000 0.292 291 A C 1.248 178.787 177.584 -0.076 0.000 1.632 291 A CA 0.341 52.285 52.037 -0.155 0.000 1.337 291 A CB -0.564 18.357 19.000 -0.132 0.000 1.111 291 A HN 0.723 nan 8.150 nan 0.000 0.569 292 S N 0.510 116.171 115.700 -0.065 0.000 2.548 292 S HA 0.051 4.526 4.470 0.008 0.000 0.215 292 S C 0.236 174.817 174.600 -0.032 0.000 0.976 292 S CA 0.331 58.509 58.200 -0.037 0.000 0.908 292 S CB -0.189 62.993 63.200 -0.031 0.000 0.781 292 S HN 0.667 nan 8.310 nan 0.000 0.519 293 D N 1.514 121.888 120.400 -0.044 0.000 2.317 293 D HA 0.254 4.899 4.640 0.008 0.000 0.234 293 D C 0.893 177.155 176.300 -0.064 0.000 1.112 293 D CA -0.405 53.570 54.000 -0.042 0.000 0.840 293 D CB 1.201 41.981 40.800 -0.033 0.000 1.078 293 D HN 0.200 nan 8.370 nan 0.000 0.486 294 E N 1.864 122.024 120.200 -0.066 0.000 2.058 294 E HA -0.217 4.138 4.350 0.008 0.000 0.194 294 E C 1.163 177.656 176.600 -0.178 0.000 0.997 294 E CA 1.398 57.722 56.400 -0.127 0.000 0.801 294 E CB 0.256 29.840 29.700 -0.193 0.000 0.746 294 E HN 0.553 nan 8.360 nan 0.000 0.450 295 T N 0.838 115.316 114.554 -0.126 0.000 2.684 295 T HA -0.152 4.203 4.350 0.008 0.000 0.267 295 T C 1.678 176.337 174.700 -0.070 0.000 1.036 295 T CA 1.595 63.636 62.100 -0.099 0.000 1.148 295 T CB -0.128 68.701 68.868 -0.065 0.000 0.863 295 T HN 0.183 nan 8.240 nan 0.000 0.436 296 K N 0.758 121.129 120.400 -0.047 0.000 2.147 296 K HA -0.055 4.270 4.320 0.008 0.000 0.205 296 K C 2.382 178.973 176.600 -0.015 0.000 1.049 296 K CA 1.025 57.311 56.287 -0.002 0.000 0.936 296 K CB -0.043 32.482 32.500 0.042 0.000 0.722 296 K HN 0.286 nan 8.250 nan 0.000 0.446 297 K N 0.576 120.895 120.400 -0.135 0.000 2.031 297 K HA -0.056 4.269 4.320 0.008 0.000 0.205 297 K C 2.112 178.586 176.600 -0.210 0.000 1.049 297 K CA 0.994 57.024 56.287 -0.428 0.000 0.939 297 K CB -0.007 31.891 32.500 -1.003 0.000 0.717 297 K HN 0.047 nan 8.250 nan 0.000 0.438 298 R N 0.256 120.706 120.500 -0.084 0.000 2.159 298 R HA -0.088 4.257 4.340 0.008 0.000 0.237 298 R C 1.727 178.100 176.300 0.122 0.000 1.131 298 R CA 1.723 57.867 56.100 0.072 0.000 0.982 298 R CB -0.169 30.104 30.300 -0.044 0.000 0.868 298 R HN 0.322 nan 8.270 nan 0.000 0.453 299 T N -3.757 110.829 114.554 0.052 0.000 3.134 299 T HA 0.353 4.708 4.350 0.008 0.000 0.260 299 T C 1.496 176.196 174.700 0.000 0.000 1.027 299 T CA 0.232 62.364 62.100 0.053 0.000 0.913 299 T CB 0.909 69.788 68.868 0.019 0.000 1.046 299 T HN 0.112 nan 8.240 nan 0.000 0.553 300 A N 1.082 123.868 122.820 -0.056 0.000 2.024 300 A HA 0.159 4.484 4.320 0.008 0.000 0.220 300 A C 1.300 178.521 177.584 -0.606 0.000 1.164 300 A CA 0.894 52.689 52.037 -0.404 0.000 0.643 300 A CB -0.849 17.766 19.000 -0.641 0.000 0.806 300 A HN 0.614 nan 8.150 nan 0.000 0.451 301 F N -0.481 119.456 119.950 -0.021 0.000 2.639 301 F HA 0.471 5.001 4.527 0.005 0.000 0.302 301 F C 1.263 177.070 175.800 0.012 0.000 1.097 301 F CA -0.263 57.728 58.000 -0.014 0.000 1.294 301 F CB 0.014 39.038 39.000 0.040 0.000 1.027 301 F HN 0.164 nan 8.300 nan 0.000 0.550 302 A N 0.412 123.302 122.820 0.116 0.000 2.546 302 A HA 0.415 4.740 4.320 0.008 0.000 0.243 302 A C 1.511 179.134 177.584 0.064 0.000 1.063 302 A CA 0.981 53.071 52.037 0.087 0.000 0.757 302 A CB -0.591 18.440 19.000 0.050 0.000 0.991 302 A HN 0.946 nan 8.150 nan 0.000 0.503 303 G N 1.341 110.183 108.800 0.069 0.000 2.232 303 G HA2 -0.163 3.802 3.960 0.008 0.000 0.226 303 G HA3 -0.163 3.802 3.960 0.008 0.000 0.226 303 G C 0.667 175.612 174.900 0.075 0.000 0.996 303 G CA 0.967 46.101 45.100 0.057 0.000 0.626 303 G HN 2.066 nan 8.290 nan 0.000 0.509 304 T N -2.478 112.143 114.554 0.112 0.000 2.893 304 T HA 0.779 5.134 4.350 0.008 0.000 0.279 304 T C 1.483 176.255 174.700 0.120 0.000 0.991 304 T CA 0.522 62.701 62.100 0.132 0.000 0.950 304 T CB 1.658 70.649 68.868 0.205 0.000 1.223 304 T HN 1.347 nan 8.240 nan 0.000 0.585 305 A N -0.353 122.537 122.820 0.117 0.000 2.251 305 A HA 0.416 4.741 4.320 0.008 0.000 0.209 305 A C 0.860 178.494 177.584 0.083 0.000 1.187 305 A CA -0.214 51.877 52.037 0.091 0.000 0.823 305 A CB -0.819 18.237 19.000 0.093 0.000 0.846 305 A HN 0.740 nan 8.150 nan 0.000 0.486 306 I N 1.072 121.706 120.570 0.107 0.000 2.499 306 I HA 0.341 4.516 4.170 0.008 0.000 0.296 306 I C 0.470 176.649 176.117 0.103 0.000 0.992 306 I CA -0.134 61.205 61.300 0.064 0.000 1.297 306 I CB 1.773 39.692 38.000 -0.135 0.000 1.410 306 I HN 0.298 nan 8.210 nan 0.000 0.507 307 S N 5.889 121.639 115.700 0.083 0.000 2.651 307 S HA 0.686 5.161 4.470 0.008 0.000 0.279 307 S C -1.036 173.661 174.600 0.162 0.000 1.148 307 S CA -0.905 57.376 58.200 0.135 0.000 0.837 307 S CB 2.077 65.325 63.200 0.079 0.000 1.138 307 S HN 0.294 nan 8.310 nan 0.000 0.478 308 I N 1.534 122.236 120.570 0.221 0.000 2.530 308 I HA 0.703 4.878 4.170 0.008 0.000 0.297 308 I C -0.048 176.180 176.117 0.184 0.000 1.011 308 I CA -0.843 60.623 61.300 0.278 0.000 1.107 308 I CB 1.531 39.804 38.000 0.456 0.000 1.285 308 I HN 0.708 nan 8.210 nan 0.000 0.436 309 V N 0.000 120.017 119.914 0.171 0.000 2.409 309 V HA 0.000 4.125 4.120 0.008 0.000 0.244 309 V CA 0.000 62.365 62.300 0.109 0.000 1.235 309 V CB 0.000 31.852 31.823 0.048 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556