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 2q79_1_A DATA FIRST_RESID 283 DATA SEQUENCE TTPIVHLKGD ANTLKCLRYR FKKHCTLYTA VSSTWHWTXX XXXXKSAIVT DATA SEQUENCE LTYDSEWQRD QFLSQVKIPK TITVSTGFMS 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 283 T HA 0.000 nan 4.350 nan 0.000 0.228 283 T C 0.000 174.823 174.700 0.204 0.000 1.109 283 T CA 0.000 62.188 62.100 0.146 0.000 1.349 283 T CB 0.000 68.926 68.868 0.097 0.000 0.612 284 T N 4.568 119.238 114.554 0.194 0.000 2.758 284 T HA 0.607 4.905 4.350 -0.087 0.000 0.285 284 T C -3.101 171.653 174.700 0.091 0.000 0.981 284 T CA -2.053 60.133 62.100 0.143 0.000 0.965 284 T CB 1.161 70.078 68.868 0.081 0.000 0.927 284 T HN -0.099 nan 8.240 nan 0.000 0.448 285 P HA 0.402 nan 4.420 nan 0.000 0.276 285 P C -0.620 176.596 177.300 -0.141 0.000 1.230 285 P CA -0.392 62.441 63.100 -0.445 0.000 0.776 285 P CB 0.362 31.818 31.700 -0.406 0.000 0.888 286 I N -0.460 119.974 120.570 -0.226 0.000 3.042 286 I HA 0.798 4.916 4.170 -0.087 0.000 0.310 286 I C -1.251 174.850 176.117 -0.027 0.000 1.117 286 I CA -1.327 59.963 61.300 -0.017 0.000 1.003 286 I CB 2.438 40.430 38.000 -0.014 0.000 1.228 286 I HN -0.034 nan 8.210 nan 0.000 0.443 287 V N 1.981 121.958 119.914 0.105 0.000 2.841 287 V HA 0.476 4.544 4.120 -0.087 0.000 0.310 287 V C -1.031 175.199 176.094 0.227 0.000 1.090 287 V CA -0.359 61.998 62.300 0.095 0.000 0.930 287 V CB 2.175 34.072 31.823 0.125 0.000 1.014 287 V HN 0.756 nan 8.190 nan 0.000 0.425 288 H N 4.100 123.204 119.070 0.057 0.000 2.505 288 H HA 0.609 5.115 4.556 -0.083 0.000 0.338 288 H C -1.107 174.228 175.328 0.013 0.000 1.057 288 H CA -0.778 55.298 56.048 0.047 0.000 1.202 288 H CB 1.879 31.689 29.762 0.080 0.000 1.466 288 H HN 0.365 nan 8.280 nan 0.000 0.499 289 L N 4.107 125.372 121.223 0.069 0.000 2.298 289 L HA 0.386 4.673 4.340 -0.087 0.000 0.284 289 L C -0.214 176.607 176.870 -0.082 0.000 1.013 289 L CA -0.453 54.408 54.840 0.034 0.000 0.824 289 L CB 1.478 43.588 42.059 0.084 0.000 1.221 289 L HN 0.399 nan 8.230 nan 0.000 0.418 290 K N 2.650 123.015 120.400 -0.058 0.000 2.292 290 K HA 0.817 5.085 4.320 -0.087 0.000 0.257 290 K C -0.307 176.248 176.600 -0.076 0.000 0.940 290 K CA -0.240 55.979 56.287 -0.113 0.000 0.811 290 K CB 2.145 34.606 32.500 -0.065 0.000 1.120 290 K HN 0.773 nan 8.250 nan 0.000 0.428 291 G N 2.153 110.890 108.800 -0.105 0.000 2.404 291 G HA2 -0.054 3.854 3.960 -0.087 0.000 0.253 291 G HA3 -0.054 3.854 3.960 -0.087 0.000 0.253 291 G C -1.605 173.245 174.900 -0.083 0.000 1.253 291 G CA -0.771 44.286 45.100 -0.072 0.000 0.917 291 G HN 0.596 nan 8.290 nan 0.000 0.480 292 D N 1.253 121.614 120.400 -0.066 0.000 2.450 292 D HA 0.393 4.981 4.640 -0.087 0.000 0.247 292 D C 1.671 177.924 176.300 -0.079 0.000 1.162 292 D CA 0.639 54.600 54.000 -0.065 0.000 0.879 292 D CB 1.499 42.268 40.800 -0.053 0.000 1.163 292 D HN 0.694 nan 8.370 nan 0.000 0.472 293 A N 5.329 128.100 122.820 -0.081 0.000 1.940 293 A HA -0.248 4.019 4.320 -0.087 0.000 0.219 293 A C 1.906 179.446 177.584 -0.074 0.000 1.176 293 A CA 1.203 53.191 52.037 -0.083 0.000 0.631 293 A CB -0.260 18.698 19.000 -0.070 0.000 0.814 293 A HN 0.702 nan 8.150 nan 0.000 0.446 294 N N -0.400 118.260 118.700 -0.066 0.000 2.188 294 N HA -0.103 4.584 4.740 -0.087 0.000 0.184 294 N C 1.709 177.175 175.510 -0.073 0.000 1.018 294 N CA 1.882 54.893 53.050 -0.065 0.000 0.858 294 N CB -0.697 37.755 38.487 -0.058 0.000 0.989 294 N HN 0.500 nan 8.380 nan 0.000 0.426 295 T N 2.219 116.730 114.554 -0.072 0.000 2.777 295 T HA 0.023 4.321 4.350 -0.087 0.000 0.266 295 T C 2.186 176.826 174.700 -0.100 0.000 1.040 295 T CA 0.585 62.639 62.100 -0.076 0.000 1.141 295 T CB -0.187 68.644 68.868 -0.062 0.000 0.868 295 T HN 0.136 nan 8.240 nan 0.000 0.444 296 L N 0.657 121.819 121.223 -0.101 0.000 2.083 296 L HA -0.076 4.211 4.340 -0.087 0.000 0.209 296 L C 2.675 179.465 176.870 -0.134 0.000 1.083 296 L CA 1.283 56.051 54.840 -0.119 0.000 0.752 296 L CB -0.463 41.528 42.059 -0.114 0.000 0.899 296 L HN 0.214 nan 8.230 nan 0.000 0.433 297 K N -0.355 119.985 120.400 -0.100 0.000 2.057 297 K HA -0.228 4.039 4.320 -0.087 0.000 0.207 297 K C 2.376 178.928 176.600 -0.079 0.000 1.049 297 K CA 1.665 57.905 56.287 -0.077 0.000 0.931 297 K CB -0.251 32.212 32.500 -0.062 0.000 0.714 297 K HN 0.364 nan 8.250 nan 0.000 0.440 298 C N 0.867 120.110 119.300 -0.095 0.000 2.446 298 C HA -0.014 4.393 4.460 -0.087 0.000 0.277 298 C C 2.437 177.352 174.990 -0.125 0.000 1.275 298 C CA 0.504 59.481 59.018 -0.069 0.000 1.727 298 C CB -0.966 26.729 27.740 -0.076 0.000 2.010 298 C HN 0.525 nan 8.230 nan 0.000 0.486 299 L N 0.275 121.315 121.223 -0.305 0.000 2.046 299 L HA -0.130 4.158 4.340 -0.087 0.000 0.208 299 L C 2.941 179.126 176.870 -1.141 0.000 1.077 299 L CA 1.886 56.274 54.840 -0.753 0.000 0.747 299 L CB -0.777 40.828 42.059 -0.757 0.000 0.896 299 L HN 0.350 nan 8.230 nan 0.000 0.432 300 R N -0.863 119.284 120.500 -0.589 0.000 2.096 300 R HA -0.245 4.042 4.340 -0.087 0.000 0.235 300 R C 2.424 178.672 176.300 -0.086 0.000 1.127 300 R CA 1.656 57.592 56.100 -0.274 0.000 0.968 300 R CB -0.373 29.887 30.300 -0.066 0.000 0.861 300 R HN 0.310 nan 8.270 nan 0.000 0.440 301 Y N 0.728 120.930 120.300 -0.162 0.000 2.145 301 Y HA -0.181 4.317 4.550 -0.088 0.000 0.286 301 Y C 1.991 177.879 175.900 -0.020 0.000 1.145 301 Y CA 1.749 59.813 58.100 -0.059 0.000 1.148 301 Y CB -0.100 38.320 38.460 -0.066 0.000 0.981 301 Y HN -0.068 nan 8.280 nan 0.000 0.507 302 R N -0.953 119.446 120.500 -0.168 0.000 2.115 302 R HA -0.124 4.164 4.340 -0.087 0.000 0.230 302 R C 1.944 178.294 176.300 0.083 0.000 1.111 302 R CA 1.431 57.446 56.100 -0.142 0.000 0.976 302 R CB -0.450 29.810 30.300 -0.065 0.000 0.870 302 R HN 0.296 nan 8.270 nan 0.000 0.445 303 F N 1.519 121.488 119.950 0.031 0.000 2.269 303 F HA -0.112 4.363 4.527 -0.087 0.000 0.301 303 F C 1.844 177.813 175.800 0.282 0.000 1.082 303 F CA 0.877 58.967 58.000 0.150 0.000 1.360 303 F CB -0.387 38.656 39.000 0.072 0.000 1.041 303 F HN -0.156 nan 8.300 nan 0.000 0.512 304 K N 0.431 121.012 120.400 0.302 0.000 2.360 304 K HA -0.120 4.148 4.320 -0.087 0.000 0.201 304 K C 1.584 178.267 176.600 0.139 0.000 1.046 304 K CA 0.645 57.055 56.287 0.205 0.000 0.945 304 K CB -0.305 32.216 32.500 0.035 0.000 0.750 304 K HN 0.227 nan 8.250 nan 0.000 0.464 305 K N 0.243 120.739 120.400 0.159 0.000 2.418 305 K HA -0.021 4.247 4.320 -0.087 0.000 0.195 305 K C 0.257 176.835 176.600 -0.036 0.000 1.035 305 K CA 0.627 56.952 56.287 0.064 0.000 1.003 305 K CB 0.011 32.562 32.500 0.084 0.000 0.793 305 K HN 0.301 nan 8.250 nan 0.000 0.494 306 H N -0.936 118.230 119.070 0.160 0.000 2.674 306 H HA 0.104 4.608 4.556 -0.087 0.000 0.235 306 H C 1.119 176.582 175.328 0.226 0.000 1.330 306 H CA -0.862 55.289 56.048 0.170 0.000 1.052 306 H CB -0.543 29.317 29.762 0.163 0.000 1.954 306 H HN 0.148 nan 8.280 nan 0.000 0.566 307 C N -1.314 118.090 119.300 0.174 0.000 2.409 307 C HA -0.144 4.263 4.460 -0.087 0.000 0.284 307 C C 2.386 177.167 174.990 -0.349 0.000 1.354 307 C CA 1.064 60.002 59.018 -0.134 0.000 1.787 307 C CB -1.395 26.297 27.740 -0.081 0.000 1.900 307 C HN 0.703 nan 8.230 nan 0.000 0.520 308 T N -1.728 112.764 114.554 -0.103 0.000 3.129 308 T HA 0.236 4.534 4.350 -0.087 0.000 0.251 308 T C 1.173 175.878 174.700 0.008 0.000 1.117 308 T CA 0.386 62.438 62.100 -0.078 0.000 1.034 308 T CB -0.474 68.387 68.868 -0.012 0.000 0.968 308 T HN 0.616 nan 8.240 nan 0.000 0.526 309 L N 0.741 122.043 121.223 0.132 0.000 2.611 309 L HA 0.355 4.642 4.340 -0.087 0.000 0.229 309 L C -0.085 177.027 176.870 0.403 0.000 1.137 309 L CA -0.458 54.585 54.840 0.338 0.000 0.901 309 L CB -0.365 42.012 42.059 0.530 0.000 1.098 309 L HN 0.527 nan 8.230 nan 0.000 0.456 310 Y N -6.115 114.205 120.300 0.033 0.000 2.624 310 Y HA 0.363 4.862 4.550 -0.085 0.000 0.334 310 Y C 0.593 176.362 175.900 -0.218 0.000 1.155 310 Y CA -1.114 56.821 58.100 -0.276 0.000 1.046 310 Y CB 0.585 38.628 38.460 -0.695 0.000 1.316 310 Y HN -0.264 nan 8.280 nan 0.000 0.457 311 T N 0.935 115.374 114.554 -0.192 0.000 2.814 311 T HA 0.517 4.815 4.350 -0.087 0.000 0.254 311 T C 0.401 175.059 174.700 -0.071 0.000 1.037 311 T CA 1.512 63.528 62.100 -0.141 0.000 1.143 311 T CB -0.161 68.649 68.868 -0.096 0.000 0.866 311 T HN 0.939 nan 8.240 nan 0.000 0.431 312 A N 0.023 122.852 122.820 0.015 0.000 2.606 312 A HA 0.734 5.002 4.320 -0.087 0.000 0.293 312 A C -1.748 175.863 177.584 0.044 0.000 1.082 312 A CA -0.593 51.501 52.037 0.095 0.000 0.685 312 A CB 1.774 20.779 19.000 0.007 0.000 1.284 312 A HN 0.167 nan 8.150 nan 0.000 0.408 313 V N 1.554 121.507 119.914 0.064 0.000 2.638 313 V HA 0.731 4.798 4.120 -0.087 0.000 0.306 313 V C 0.288 176.396 176.094 0.024 0.000 1.052 313 V CA 0.264 62.533 62.300 -0.053 0.000 0.885 313 V CB 1.986 33.730 31.823 -0.131 0.000 0.999 313 V HN 1.745 nan 8.190 nan 0.000 0.424 314 S N 4.837 120.559 115.700 0.037 0.000 2.681 314 S HA 0.610 5.028 4.470 -0.087 0.000 0.270 314 S C 0.335 174.984 174.600 0.082 0.000 1.209 314 S CA 0.047 58.292 58.200 0.074 0.000 0.988 314 S CB 1.349 64.634 63.200 0.141 0.000 1.006 314 S HN 1.528 nan 8.310 nan 0.000 0.558 315 S N 0.495 116.249 115.700 0.091 0.000 2.624 315 S HA 0.358 4.775 4.470 -0.087 0.000 0.263 315 S C -0.015 174.653 174.600 0.113 0.000 1.287 315 S CA -0.730 57.516 58.200 0.077 0.000 0.990 315 S CB -0.153 63.084 63.200 0.062 0.000 0.950 315 S HN 0.782 nan 8.310 nan 0.000 0.561 316 T N 3.198 117.781 114.554 0.048 0.000 2.779 316 T HA 0.307 4.605 4.350 -0.087 0.000 0.296 316 T C 0.012 174.743 174.700 0.051 0.000 0.938 316 T CA -0.372 61.713 62.100 -0.025 0.000 1.119 316 T CB -0.324 68.509 68.868 -0.058 0.000 0.891 316 T HN 0.690 nan 8.240 nan 0.000 0.526 317 W N 3.457 124.663 121.300 -0.157 0.000 2.958 317 W HA 0.728 5.333 4.660 -0.090 0.000 0.339 317 W C -0.505 175.875 176.519 -0.231 0.000 1.174 317 W CA -1.165 56.041 57.345 -0.231 0.000 1.064 317 W CB 0.658 29.920 29.460 -0.330 0.000 1.471 317 W HN 0.813 nan 8.180 nan 0.000 0.599 318 H N -3.667 115.433 119.070 0.050 0.000 2.990 318 H HA 0.472 5.032 4.556 0.007 0.000 0.336 318 H C -1.958 173.385 175.328 0.026 0.000 1.306 318 H CA -1.509 54.444 56.048 -0.158 0.000 1.118 318 H CB 0.845 30.563 29.762 -0.073 0.000 1.856 318 H HN 0.466 nan 8.280 nan 0.000 0.538 319 W N 1.074 122.561 121.300 0.311 0.000 2.304 319 W HA 0.493 5.094 4.660 -0.099 0.000 0.313 319 W C 0.337 177.017 176.519 0.269 0.000 1.323 319 W CA 0.266 57.759 57.345 0.247 0.000 1.223 319 W CB 1.433 31.005 29.460 0.187 0.000 1.237 319 W HN 0.817 nan 8.180 nan 0.000 0.535 328 S N 0.267 115.973 115.700 0.010 0.000 2.624 328 S HA 0.670 5.087 4.470 -0.087 0.000 0.263 328 S C -0.171 174.367 174.600 -0.104 0.000 1.287 328 S CA 0.089 58.263 58.200 -0.042 0.000 0.990 328 S CB 0.658 63.840 63.200 -0.030 0.000 0.950 328 S HN 0.724 nan 8.310 nan 0.000 0.561 329 A N 1.917 124.642 122.820 -0.158 0.000 2.294 329 A HA 0.822 5.090 4.320 -0.087 0.000 0.330 329 A C -0.725 176.605 177.584 -0.425 0.000 1.133 329 A CA -0.709 51.178 52.037 -0.249 0.000 0.836 329 A CB 0.387 19.281 19.000 -0.178 0.000 1.190 329 A HN 0.786 nan 8.150 nan 0.000 0.492 330 I N 0.359 120.488 120.570 -0.735 0.000 2.769 330 I HA 0.487 4.604 4.170 -0.087 0.000 0.298 330 I C -1.167 174.346 176.117 -1.007 0.000 1.128 330 I CA -0.884 59.804 61.300 -1.021 0.000 1.031 330 I CB 2.370 39.264 38.000 -1.844 0.000 1.235 330 I HN 0.318 nan 8.210 nan 0.000 0.423 331 V N 3.087 122.663 119.914 -0.563 0.000 2.656 331 V HA 0.487 4.555 4.120 -0.087 0.000 0.307 331 V C -0.324 175.732 176.094 -0.063 0.000 1.051 331 V CA -0.400 61.761 62.300 -0.232 0.000 0.893 331 V CB 2.381 34.153 31.823 -0.084 0.000 0.999 331 V HN 0.776 nan 8.190 nan 0.000 0.426 332 T N 5.952 120.587 114.554 0.136 0.000 2.824 332 T HA 0.786 5.083 4.350 -0.087 0.000 0.280 332 T C -0.682 174.049 174.700 0.052 0.000 0.995 332 T CA -0.323 61.899 62.100 0.204 0.000 1.009 332 T CB 1.287 70.344 68.868 0.315 0.000 0.955 332 T HN 0.286 nan 8.240 nan 0.000 0.452 333 L N 1.781 122.989 121.223 -0.025 0.000 2.381 333 L HA 0.696 4.983 4.340 -0.087 0.000 0.268 333 L C 0.326 176.990 176.870 -0.343 0.000 0.997 333 L CA -0.530 54.129 54.840 -0.303 0.000 0.818 333 L CB 2.394 44.103 42.059 -0.583 0.000 1.310 333 L HN 0.568 nan 8.230 nan 0.000 0.416 334 T N 0.698 114.960 114.554 -0.487 0.000 2.912 334 T HA 0.749 5.047 4.350 -0.087 0.000 0.288 334 T C -1.365 172.952 174.700 -0.638 0.000 1.030 334 T CA -0.242 61.651 62.100 -0.345 0.000 1.020 334 T CB 0.660 69.447 68.868 -0.136 0.000 1.056 334 T HN 0.301 nan 8.240 nan 0.000 0.480 335 Y N 0.913 121.164 120.300 -0.082 0.000 2.605 335 Y HA 0.366 4.863 4.550 -0.088 0.000 0.343 335 Y C 0.984 176.874 175.900 -0.017 0.000 1.036 335 Y CA -1.083 56.981 58.100 -0.060 0.000 1.065 335 Y CB 1.376 39.778 38.460 -0.098 0.000 1.288 335 Y HN 0.651 nan 8.280 nan 0.000 0.481 336 D N 0.116 120.622 120.400 0.177 0.000 2.277 336 D HA 0.066 4.653 4.640 -0.087 0.000 0.208 336 D C -0.143 176.242 176.300 0.142 0.000 0.962 336 D CA 1.106 55.180 54.000 0.124 0.000 0.865 336 D CB 0.394 41.256 40.800 0.104 0.000 0.939 336 D HN 0.457 nan 8.370 nan 0.000 0.510 337 S N -2.317 113.485 115.700 0.171 0.000 2.615 337 S HA 0.223 4.641 4.470 -0.087 0.000 0.268 337 S C 0.344 175.019 174.600 0.125 0.000 1.146 337 S CA -0.895 57.404 58.200 0.166 0.000 0.818 337 S CB 0.859 64.174 63.200 0.191 0.000 1.111 337 S HN -0.029 nan 8.310 nan 0.000 0.465 338 E N 0.109 120.395 120.200 0.144 0.000 2.153 338 E HA -0.108 4.189 4.350 -0.087 0.000 0.194 338 E C 1.257 177.885 176.600 0.047 0.000 0.988 338 E CA 1.379 57.823 56.400 0.074 0.000 0.811 338 E CB -0.056 29.749 29.700 0.174 0.000 0.746 338 E HN 0.680 nan 8.360 nan 0.000 0.466 339 W N 2.051 123.354 121.300 0.004 0.000 2.355 339 W HA -0.221 4.387 4.660 -0.086 0.000 0.309 339 W C 2.022 178.539 176.519 -0.003 0.000 1.206 339 W CA 1.554 58.901 57.345 0.003 0.000 1.284 339 W CB -0.173 29.300 29.460 0.021 0.000 1.145 339 W HN 0.104 nan 8.180 nan 0.000 0.502 340 Q N 0.660 120.517 119.800 0.095 0.000 2.084 340 Q HA -0.272 4.015 4.340 -0.087 0.000 0.202 340 Q C 2.564 178.488 176.000 -0.127 0.000 0.978 340 Q CA 1.920 57.756 55.803 0.054 0.000 0.844 340 Q CB -0.499 28.368 28.738 0.215 0.000 0.898 340 Q HN 0.232 nan 8.270 nan 0.000 0.426 341 R N 0.108 120.387 120.500 -0.369 0.000 2.091 341 R HA -0.174 4.113 4.340 -0.087 0.000 0.238 341 R C 1.269 177.281 176.300 -0.480 0.000 1.136 341 R CA 1.966 57.515 56.100 -0.918 0.000 0.959 341 R CB -0.111 29.625 30.300 -0.941 0.000 0.856 341 R HN 0.330 nan 8.270 nan 0.000 0.437 342 D N 0.057 120.217 120.400 -0.400 0.000 2.183 342 D HA -0.159 4.429 4.640 -0.087 0.000 0.203 342 D C 1.824 177.891 176.300 -0.390 0.000 0.969 342 D CA 0.858 54.635 54.000 -0.371 0.000 0.842 342 D CB -0.151 40.405 40.800 -0.406 0.000 0.957 342 D HN 0.406 nan 8.370 nan 0.000 0.484 343 Q N -0.547 118.965 119.800 -0.479 0.000 2.084 343 Q HA -0.163 4.125 4.340 -0.087 0.000 0.202 343 Q C 2.070 177.994 176.000 -0.127 0.000 0.978 343 Q CA 0.894 56.490 55.803 -0.344 0.000 0.844 343 Q CB -0.164 28.407 28.738 -0.278 0.000 0.898 343 Q HN 0.249 nan 8.270 nan 0.000 0.426 344 F N 0.754 120.589 119.950 -0.192 0.000 2.075 344 F HA -0.210 4.264 4.527 -0.089 0.000 0.297 344 F C 1.681 177.364 175.800 -0.195 0.000 1.113 344 F CA 1.480 59.406 58.000 -0.124 0.000 1.218 344 F CB -0.185 38.810 39.000 -0.008 0.000 0.984 344 F HN 0.044 nan 8.300 nan 0.000 0.472 345 L N 0.127 121.304 121.223 -0.077 0.000 2.191 345 L HA -0.184 4.104 4.340 -0.087 0.000 0.212 345 L C 2.629 179.370 176.870 -0.214 0.000 1.103 345 L CA 1.322 56.064 54.840 -0.163 0.000 0.769 345 L CB -0.898 41.114 42.059 -0.079 0.000 0.908 345 L HN 0.368 nan 8.230 nan 0.000 0.438 346 S N -1.287 114.289 115.700 -0.207 0.000 2.461 346 S HA -0.118 4.300 4.470 -0.087 0.000 0.228 346 S C 1.768 176.265 174.600 -0.171 0.000 1.005 346 S CA 0.456 58.553 58.200 -0.171 0.000 0.942 346 S CB 0.015 63.114 63.200 -0.169 0.000 0.776 346 S HN 0.506 nan 8.310 nan 0.000 0.514 347 Q N 0.765 120.422 119.800 -0.238 0.000 2.324 347 Q HA 0.238 4.526 4.340 -0.087 0.000 0.207 347 Q C 0.658 176.432 176.000 -0.376 0.000 0.928 347 Q CA 0.515 56.176 55.803 -0.238 0.000 0.890 347 Q CB 0.486 29.128 28.738 -0.160 0.000 1.001 347 Q HN 0.656 nan 8.270 nan 0.000 0.517 348 V N -0.014 119.562 119.914 -0.563 0.000 2.649 348 V HA 0.293 4.361 4.120 -0.087 0.000 0.292 348 V C -0.463 175.484 176.094 -0.245 0.000 1.055 348 V CA -0.766 61.233 62.300 -0.501 0.000 1.023 348 V CB 1.061 32.443 31.823 -0.736 0.000 0.992 348 V HN 0.021 nan 8.190 nan 0.000 0.480 349 K N 5.250 125.574 120.400 -0.127 0.000 2.268 349 K HA 0.588 4.856 4.320 -0.087 0.000 0.276 349 K C -0.866 175.723 176.600 -0.017 0.000 1.080 349 K CA -0.197 56.051 56.287 -0.064 0.000 0.910 349 K CB 1.240 33.714 32.500 -0.043 0.000 1.163 349 K HN 0.673 nan 8.250 nan 0.000 0.465 350 I N 5.025 125.592 120.570 -0.005 0.000 2.321 350 I HA 0.232 4.350 4.170 -0.087 0.000 0.291 350 I C -1.950 174.173 176.117 0.010 0.000 0.998 350 I CA -2.443 58.877 61.300 0.032 0.000 1.227 350 I CB 1.224 39.265 38.000 0.068 0.000 1.368 350 I HN 0.303 nan 8.210 nan 0.000 0.466 351 P HA 0.016 nan 4.420 nan 0.000 0.266 351 P C 0.468 177.768 177.300 -0.000 0.000 1.193 351 P CA -0.305 62.792 63.100 -0.004 0.000 0.770 351 P CB 0.501 32.194 31.700 -0.012 0.000 0.836 352 K N 0.226 120.624 120.400 -0.003 0.000 2.360 352 K HA -0.117 4.151 4.320 -0.087 0.000 0.201 352 K C 1.026 177.626 176.600 -0.000 0.000 1.046 352 K CA 1.688 57.975 56.287 -0.001 0.000 0.945 352 K CB -0.898 31.600 32.500 -0.003 0.000 0.750 352 K HN 0.507 nan 8.250 nan 0.000 0.464 353 T N -0.901 113.650 114.554 -0.004 0.000 3.148 353 T HA 0.157 4.455 4.350 -0.087 0.000 0.253 353 T C 0.747 175.443 174.700 -0.007 0.000 1.134 353 T CA -0.105 61.990 62.100 -0.007 0.000 1.051 353 T CB -0.089 68.771 68.868 -0.013 0.000 0.959 353 T HN 0.020 nan 8.240 nan 0.000 0.525 354 I N 2.520 123.090 120.570 -0.001 0.000 2.354 354 I HA 0.293 4.410 4.170 -0.087 0.000 0.292 354 I C 0.002 176.128 176.117 0.016 0.000 0.989 354 I CA -0.542 60.760 61.300 0.003 0.000 1.188 354 I CB 1.334 39.340 38.000 0.011 0.000 1.342 354 I HN 0.060 nan 8.210 nan 0.000 0.457 355 T N 6.064 120.628 114.554 0.016 0.000 2.780 355 T HA 0.379 4.677 4.350 -0.087 0.000 0.294 355 T C 0.162 174.890 174.700 0.046 0.000 0.949 355 T CA -0.280 61.838 62.100 0.030 0.000 1.074 355 T CB 1.118 70.006 68.868 0.034 0.000 0.910 355 T HN 0.240 nan 8.240 nan 0.000 0.501 356 V N 3.958 123.901 119.914 0.049 0.000 2.370 356 V HA 0.483 4.551 4.120 -0.087 0.000 0.283 356 V C 0.049 176.176 176.094 0.054 0.000 1.023 356 V CA -0.589 61.747 62.300 0.060 0.000 0.857 356 V CB 1.519 33.373 31.823 0.052 0.000 0.985 356 V HN 0.938 nan 8.190 nan 0.000 0.443 357 S N 2.816 118.558 115.700 0.069 0.000 2.526 357 S HA 0.764 5.181 4.470 -0.087 0.000 0.293 357 S C 0.031 174.634 174.600 0.005 0.000 1.092 357 S CA -0.735 57.494 58.200 0.048 0.000 0.980 357 S CB 2.120 65.368 63.200 0.080 0.000 1.048 357 S HN 0.925 nan 8.310 nan 0.000 0.483 358 T N -0.393 114.147 114.554 -0.024 0.000 2.940 358 T HA 0.945 5.243 4.350 -0.087 0.000 0.288 358 T C 0.185 174.839 174.700 -0.077 0.000 1.033 358 T CA -0.659 61.391 62.100 -0.083 0.000 1.033 358 T CB 1.781 70.593 68.868 -0.094 0.000 1.079 358 T HN 0.867 nan 8.240 nan 0.000 0.496 359 G N 0.189 108.889 108.800 -0.168 0.000 2.561 359 G HA2 0.618 4.525 3.960 -0.087 0.000 0.310 359 G HA3 0.618 4.525 3.960 -0.087 0.000 0.310 359 G C -2.260 172.506 174.900 -0.225 0.000 1.292 359 G CA -0.950 44.129 45.100 -0.035 0.000 0.811 359 G HN 0.626 nan 8.290 nan 0.000 0.482 360 F N -0.446 119.501 119.950 -0.004 0.000 2.613 360 F HA 0.805 5.280 4.527 -0.087 0.000 0.310 360 F C 0.081 175.890 175.800 0.016 0.000 1.085 360 F CA -0.881 57.127 58.000 0.014 0.000 0.945 360 F CB 2.600 41.609 39.000 0.015 0.000 1.298 360 F HN 0.218 nan 8.300 nan 0.000 0.455 361 M N 0.615 120.335 119.600 0.199 0.000 2.852 361 M HA 0.529 4.956 4.480 -0.087 0.000 0.301 361 M C -0.134 176.239 176.300 0.121 0.000 1.229 361 M CA -0.677 54.698 55.300 0.124 0.000 0.832 361 M CB 1.931 34.577 32.600 0.076 0.000 1.726 361 M HN 0.576 nan 8.290 nan 0.000 0.497 362 S N 0.000 115.747 115.700 0.078 0.000 2.498 362 S HA 0.000 4.418 4.470 -0.087 0.000 0.327 362 S CA 0.000 58.237 58.200 0.062 0.000 1.107 362 S CB 0.000 63.226 63.200 0.044 0.000 0.593 362 S HN 0.000 nan 8.310 nan 0.000 0.517