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 1ch0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH EFRNWQGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 c N 1.010 119.590 118.600 -0.034 0.000 2.273 2 c HA 0.501 5.071 4.570 -0.001 0.000 0.328 2 c C 1.298 175.351 174.090 -0.063 0.000 1.275 2 c CA -0.177 56.134 56.329 -0.030 0.000 1.704 2 c CB -0.156 42.345 42.510 -0.016 0.000 2.326 2 c HN 0.945 nan 8.230 nan 0.000 0.517 3 D N 0.708 121.049 120.400 -0.098 0.000 2.106 3 D HA -0.114 4.525 4.640 -0.001 0.000 0.191 3 D C -0.316 175.712 176.300 -0.453 0.000 0.997 3 D CA 1.972 55.797 54.000 -0.293 0.000 0.834 3 D CB -0.025 40.600 40.800 -0.291 0.000 0.956 3 D HN 0.671 nan 8.370 nan 0.000 0.448 4 Y N -1.035 119.302 120.300 0.061 0.000 2.373 4 Y HA 0.448 4.997 4.550 -0.001 0.000 0.336 4 Y C -0.512 175.446 175.900 0.096 0.000 0.979 4 Y CA -0.938 57.205 58.100 0.072 0.000 1.080 4 Y CB 2.313 40.821 38.460 0.080 0.000 1.190 4 Y HN -0.376 nan 8.280 nan 0.000 0.446 5 T N 3.126 117.809 114.554 0.215 0.000 2.809 5 T HA 0.345 4.695 4.350 -0.001 0.000 0.296 5 T C -0.909 173.866 174.700 0.124 0.000 1.015 5 T CA -0.399 61.773 62.100 0.120 0.000 0.954 5 T CB -0.073 68.826 68.868 0.051 0.000 0.950 5 T HN 0.634 nan 8.240 nan 0.000 0.450 6 c N 4.025 122.710 118.600 0.142 0.000 2.203 6 c HA 0.728 5.298 4.570 -0.001 0.000 0.325 6 c C 1.773 175.907 174.090 0.074 0.000 1.156 6 c CA 0.020 56.425 56.329 0.126 0.000 1.597 6 c CB -0.849 41.784 42.510 0.204 0.000 2.148 6 c HN 1.251 nan 8.230 nan 0.000 0.472 7 G N 4.321 113.154 108.800 0.055 0.000 3.181 7 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.322 7 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.322 7 G C 1.008 175.916 174.900 0.014 0.000 1.246 7 G CA 0.841 45.963 45.100 0.037 0.000 0.989 7 G HN 0.684 nan 8.290 nan 0.000 0.607 8 S N 1.391 117.088 115.700 -0.005 0.000 2.666 8 S HA 0.266 4.736 4.470 -0.001 0.000 0.239 8 S C 0.352 174.904 174.600 -0.080 0.000 1.031 8 S CA -0.318 57.864 58.200 -0.030 0.000 1.015 8 S CB 0.333 63.519 63.200 -0.023 0.000 0.981 8 S HN 0.593 nan 8.310 nan 0.000 0.547 9 N N 1.815 120.447 118.700 -0.114 0.000 2.488 9 N HA 0.160 4.899 4.740 -0.001 0.000 0.274 9 N C -0.832 174.446 175.510 -0.388 0.000 1.111 9 N CA 0.116 52.980 53.050 -0.311 0.000 0.974 9 N CB 1.337 39.594 38.487 -0.384 0.000 1.089 9 N HN 0.197 nan 8.380 nan 0.000 0.465 10 c N 5.451 123.796 118.600 -0.425 0.000 2.223 10 c HA 0.434 5.003 4.570 -0.001 0.000 0.324 10 c C -0.894 172.998 174.090 -0.330 0.000 1.196 10 c CA -0.636 55.535 56.329 -0.264 0.000 1.628 10 c CB -2.002 40.421 42.510 -0.144 0.000 2.229 10 c HN 0.492 nan 8.230 nan 0.000 0.486 11 Y N 3.549 123.883 120.300 0.056 0.000 2.341 11 Y HA 0.505 5.054 4.550 -0.001 0.000 0.337 11 Y C 0.770 176.719 175.900 0.082 0.000 1.014 11 Y CA -0.227 57.919 58.100 0.076 0.000 1.111 11 Y CB 1.761 40.283 38.460 0.103 0.000 1.194 11 Y HN 0.597 nan 8.280 nan 0.000 0.462 12 S N 0.566 116.406 115.700 0.234 0.000 2.549 12 S HA 0.156 4.626 4.470 -0.001 0.000 0.297 12 S C 0.933 175.620 174.600 0.144 0.000 1.115 12 S CA -0.443 57.833 58.200 0.127 0.000 1.059 12 S CB 1.399 64.640 63.200 0.069 0.000 1.046 12 S HN 0.832 nan 8.310 nan 0.000 0.506 13 S N 2.195 117.953 115.700 0.097 0.000 2.428 13 S HA -0.196 4.273 4.470 -0.001 0.000 0.240 13 S C 1.702 176.349 174.600 0.079 0.000 1.036 13 S CA 1.916 60.180 58.200 0.106 0.000 1.009 13 S CB -0.622 62.608 63.200 0.049 0.000 0.803 13 S HN 0.555 nan 8.310 nan 0.000 0.486 14 S N 2.165 117.904 115.700 0.065 0.000 2.368 14 S HA -0.101 4.369 4.470 -0.001 0.000 0.225 14 S C 1.634 176.272 174.600 0.063 0.000 1.030 14 S CA 1.299 59.529 58.200 0.051 0.000 0.999 14 S CB -0.497 62.730 63.200 0.045 0.000 0.844 14 S HN 0.634 nan 8.310 nan 0.000 0.459 15 D N 1.153 121.611 120.400 0.096 0.000 2.103 15 D HA -0.031 4.609 4.640 -0.001 0.000 0.199 15 D C 2.146 178.477 176.300 0.051 0.000 0.978 15 D CA 0.842 54.904 54.000 0.104 0.000 0.829 15 D CB -0.414 40.510 40.800 0.205 0.000 0.981 15 D HN 0.199 nan 8.370 nan 0.000 0.464 16 V N 2.043 121.987 119.914 0.050 0.000 2.332 16 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 16 V C 2.805 178.902 176.094 0.004 0.000 1.055 16 V CA 2.205 64.504 62.300 -0.003 0.000 1.038 16 V CB -0.758 31.097 31.823 0.053 0.000 0.651 16 V HN 0.264 nan 8.190 nan 0.000 0.450 17 S N 0.893 116.604 115.700 0.018 0.000 2.368 17 S HA -0.216 4.254 4.470 -0.001 0.000 0.224 17 S C 2.057 176.648 174.600 -0.016 0.000 1.029 17 S CA 1.770 59.964 58.200 -0.009 0.000 0.988 17 S CB -1.068 62.129 63.200 -0.005 0.000 0.838 17 S HN 0.737 nan 8.310 nan 0.000 0.462 18 T N 0.471 115.032 114.554 0.012 0.000 2.915 18 T HA 0.221 4.570 4.350 -0.001 0.000 0.269 18 T C 1.949 176.676 174.700 0.044 0.000 1.071 18 T CA 0.966 63.078 62.100 0.020 0.000 1.132 18 T CB -0.678 68.214 68.868 0.040 0.000 0.878 18 T HN 0.565 nan 8.240 nan 0.000 0.479 19 A N 1.297 124.163 122.820 0.077 0.000 1.874 19 A HA -0.002 4.318 4.320 -0.001 0.000 0.214 19 A C 2.454 180.088 177.584 0.084 0.000 1.189 19 A CA 1.367 53.527 52.037 0.204 0.000 0.615 19 A CB -0.862 18.264 19.000 0.211 0.000 0.830 19 A HN 0.548 nan 8.150 nan 0.000 0.443 20 Q N -0.303 119.496 119.800 -0.001 0.000 2.077 20 Q HA -0.217 4.123 4.340 -0.001 0.000 0.206 20 Q C 2.228 178.018 176.000 -0.351 0.000 0.989 20 Q CA 1.929 57.647 55.803 -0.142 0.000 0.853 20 Q CB -0.381 28.290 28.738 -0.112 0.000 0.907 20 Q HN 0.603 nan 8.270 nan 0.000 0.418 21 A N 0.858 123.545 122.820 -0.220 0.000 1.873 21 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 21 A C 2.324 179.758 177.584 -0.250 0.000 1.193 21 A CA 2.213 54.130 52.037 -0.200 0.000 0.629 21 A CB -1.289 17.645 19.000 -0.110 0.000 0.826 21 A HN 0.600 nan 8.150 nan 0.000 0.447 22 A N -0.765 121.916 122.820 -0.232 0.000 1.908 22 A HA 0.065 4.385 4.320 -0.001 0.000 0.218 22 A C 2.449 179.640 177.584 -0.654 0.000 1.181 22 A CA 2.190 54.067 52.037 -0.266 0.000 0.627 22 A CB -1.462 17.524 19.000 -0.024 0.000 0.818 22 A HN 0.823 nan 8.150 nan 0.000 0.445 23 G N -2.035 106.081 108.800 -1.139 0.000 2.404 23 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.215 23 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.215 23 G C 1.574 176.063 174.900 -0.685 0.000 1.174 23 G CA 1.219 45.436 45.100 -1.471 0.000 0.780 23 G HN 0.547 nan 8.290 nan 0.000 0.537 24 Y N 1.423 121.172 120.300 -0.919 0.000 2.224 24 Y HA -0.059 4.492 4.550 0.000 0.000 0.289 24 Y C 2.763 178.466 175.900 -0.329 0.000 1.146 24 Y CA 1.992 59.660 58.100 -0.721 0.000 1.182 24 Y CB -0.158 37.850 38.460 -0.754 0.000 0.983 24 Y HN 0.196 nan 8.280 nan 0.000 0.524 25 K N -0.233 119.977 120.400 -0.317 0.000 2.001 25 K HA -0.233 4.087 4.320 -0.001 0.000 0.214 25 K C 1.846 178.278 176.600 -0.280 0.000 1.050 25 K CA 2.107 58.242 56.287 -0.252 0.000 0.934 25 K CB -0.404 31.994 32.500 -0.169 0.000 0.718 25 K HN 0.284 nan 8.250 nan 0.000 0.443 26 L N 0.519 121.587 121.223 -0.259 0.000 2.046 26 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 26 L C 2.560 179.316 176.870 -0.190 0.000 1.077 26 L CA 2.084 56.822 54.840 -0.169 0.000 0.747 26 L CB -1.143 40.858 42.059 -0.097 0.000 0.896 26 L HN 0.421 nan 8.230 nan 0.000 0.432 27 H N -0.299 118.573 119.070 -0.331 0.000 2.352 27 H HA -0.213 4.343 4.556 -0.001 0.000 0.299 27 H C 2.254 177.319 175.328 -0.438 0.000 1.097 27 H CA 2.195 58.022 56.048 -0.369 0.000 1.311 27 H CB 0.081 29.604 29.762 -0.399 0.000 1.377 27 H HN 0.483 nan 8.280 nan 0.000 0.504 28 E N -0.327 119.429 120.200 -0.741 0.000 2.047 28 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 28 E C 1.645 178.006 176.600 -0.399 0.000 0.987 28 E CA 1.315 57.323 56.400 -0.653 0.000 0.799 28 E CB 0.011 29.375 29.700 -0.560 0.000 0.752 28 E HN 0.595 nan 8.360 nan 0.000 0.449 29 D N -1.106 119.117 120.400 -0.295 0.000 2.219 29 D HA -0.084 4.556 4.640 -0.001 0.000 0.205 29 D C 1.225 177.425 176.300 -0.167 0.000 0.970 29 D CA 1.391 55.279 54.000 -0.186 0.000 0.851 29 D CB 0.290 41.010 40.800 -0.133 0.000 0.943 29 D HN 0.464 nan 8.370 nan 0.000 0.488 30 G N 1.698 110.376 108.800 -0.203 0.000 2.157 30 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.239 30 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.239 30 G C 0.008 174.868 174.900 -0.065 0.000 0.982 30 G CA 0.328 45.340 45.100 -0.145 0.000 0.650 30 G HN 0.486 nan 8.290 nan 0.000 0.527 31 E N 0.588 120.756 120.200 -0.052 0.000 2.231 31 E HA 0.676 5.026 4.350 -0.001 0.000 0.277 31 E C 0.205 176.842 176.600 0.062 0.000 0.999 31 E CA -0.186 56.216 56.400 0.003 0.000 0.827 31 E CB 1.451 31.149 29.700 -0.003 0.000 1.101 31 E HN 0.451 nan 8.360 nan 0.000 0.393 32 T N -1.182 113.436 114.554 0.106 0.000 2.916 32 T HA 0.670 5.020 4.350 -0.001 0.000 0.292 32 T C -0.036 174.793 174.700 0.216 0.000 1.064 32 T CA -0.671 61.545 62.100 0.195 0.000 1.011 32 T CB 1.512 70.487 68.868 0.177 0.000 1.152 32 T HN 0.691 nan 8.240 nan 0.000 0.510 33 V N -2.711 117.400 119.914 0.328 0.000 3.130 33 V HA 0.991 5.110 4.120 -0.001 0.000 0.310 33 V C 0.358 176.674 176.094 0.370 0.000 1.158 33 V CA -0.105 62.366 62.300 0.285 0.000 1.029 33 V CB 0.763 32.750 31.823 0.273 0.000 1.057 33 V HN 2.206 nan 8.190 nan 0.000 0.436 34 G N 1.938 110.893 108.800 0.257 0.000 2.795 34 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.664 34 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.664 34 G C 0.561 175.581 174.900 0.200 0.000 1.381 34 G CA 0.480 45.787 45.100 0.345 0.000 0.853 34 G HN 2.396 nan 8.290 nan 0.000 0.545 35 S N -0.865 114.936 115.700 0.169 0.000 2.461 35 S HA -0.008 4.462 4.470 -0.001 0.000 0.228 35 S C 1.478 176.084 174.600 0.010 0.000 1.005 35 S CA 1.517 59.764 58.200 0.078 0.000 0.942 35 S CB 0.048 63.292 63.200 0.073 0.000 0.776 35 S HN 0.634 nan 8.310 nan 0.000 0.514 36 N N 1.368 120.034 118.700 -0.057 0.000 2.270 36 N HA 0.284 5.023 4.740 -0.001 0.000 0.198 36 N C -0.740 174.595 175.510 -0.290 0.000 1.117 36 N CA 0.229 53.136 53.050 -0.239 0.000 0.845 36 N CB 0.261 38.517 38.487 -0.385 0.000 0.980 36 N HN 0.213 nan 8.380 nan 0.000 0.486 37 S N 0.560 116.198 115.700 -0.103 0.000 3.530 37 S HA -0.217 4.253 4.470 -0.001 0.000 0.472 37 S C -0.978 173.690 174.600 0.114 0.000 0.818 37 S CA 0.219 58.441 58.200 0.037 0.000 1.367 37 S CB -1.549 61.669 63.200 0.032 0.000 0.912 37 S HN 0.325 nan 8.310 nan 0.000 0.672 38 Y N 2.242 122.752 120.300 0.351 0.000 2.334 38 Y HA 0.527 5.076 4.550 -0.001 0.000 0.328 38 Y C -1.538 174.708 175.900 0.577 0.000 1.130 38 Y CA -2.114 56.208 58.100 0.370 0.000 1.163 38 Y CB 0.913 39.440 38.460 0.112 0.000 1.207 38 Y HN 0.194 nan 8.280 nan 0.000 0.471 39 P HA 0.206 nan 4.420 nan 0.000 0.281 39 P C -1.309 176.192 177.300 0.335 0.000 1.249 39 P CA -0.139 63.295 63.100 0.557 0.000 0.810 39 P CB 1.495 33.455 31.700 0.434 0.000 1.008 40 H N -2.749 116.504 119.070 0.305 0.000 2.980 40 H HA 0.453 5.009 4.556 -0.000 0.000 0.367 40 H C -0.527 174.994 175.328 0.322 0.000 1.206 40 H CA -1.128 55.062 56.048 0.238 0.000 1.126 40 H CB 0.435 30.259 29.762 0.104 0.000 1.838 40 H HN 0.262 nan 8.280 nan 0.000 0.552 41 E N 0.665 121.196 120.200 0.552 0.000 2.534 41 E HA 0.006 4.356 4.350 -0.001 0.000 0.264 41 E C -1.150 175.646 176.600 0.327 0.000 0.981 41 E CA 0.549 57.188 56.400 0.398 0.000 0.948 41 E CB 0.483 30.351 29.700 0.280 0.000 0.934 41 E HN 0.419 nan 8.360 nan 0.000 0.459 42 F N 3.894 123.823 119.950 -0.035 0.000 2.434 42 F HA 0.268 4.795 4.527 -0.001 0.000 0.355 42 F C -0.490 175.283 175.800 -0.044 0.000 1.115 42 F CA -0.911 57.047 58.000 -0.071 0.000 1.010 42 F CB 0.617 39.525 39.000 -0.154 0.000 1.234 42 F HN 0.160 nan 8.300 nan 0.000 0.439 43 R N 3.922 124.072 120.500 -0.583 0.000 2.216 43 R HA 0.109 4.449 4.340 -0.001 0.000 0.332 43 R C -0.083 175.700 176.300 -0.862 0.000 1.056 43 R CA -0.372 55.437 56.100 -0.485 0.000 0.901 43 R CB 0.464 30.618 30.300 -0.243 0.000 1.039 43 R HN 0.574 nan 8.270 nan 0.000 0.456 44 N N 3.439 121.881 118.700 -0.430 0.000 3.127 44 N HA -0.067 4.672 4.740 -0.001 0.000 0.317 44 N C 0.441 175.918 175.510 -0.055 0.000 1.242 44 N CA -0.034 52.819 53.050 -0.329 0.000 1.203 44 N CB 0.013 38.540 38.487 0.068 0.000 1.462 44 N HN 0.477 nan 8.380 nan 0.000 0.546 45 W N 0.197 121.344 121.300 -0.254 0.000 2.350 45 W HA -0.083 4.577 4.660 -0.001 0.000 0.289 45 W C 1.654 178.060 176.519 -0.189 0.000 1.215 45 W CA 0.416 57.664 57.345 -0.162 0.000 1.236 45 W CB -0.539 28.858 29.460 -0.105 0.000 1.130 45 W HN 0.530 nan 8.180 nan 0.000 0.541 46 Q N -0.772 118.990 119.800 -0.063 0.000 2.432 46 Q HA 0.173 4.512 4.340 -0.001 0.000 0.205 46 Q C 1.277 176.999 176.000 -0.462 0.000 0.945 46 Q CA 0.780 56.394 55.803 -0.314 0.000 0.924 46 Q CB -0.212 28.179 28.738 -0.578 0.000 1.016 46 Q HN 0.220 nan 8.270 nan 0.000 0.503 47 G N 1.515 110.099 108.800 -0.360 0.000 2.422 47 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.290 47 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.290 47 G C -0.527 174.142 174.900 -0.384 0.000 1.059 47 G CA -0.315 44.624 45.100 -0.269 0.000 1.242 47 G HN 0.130 nan 8.290 nan 0.000 0.520 48 F N -0.077 119.666 119.950 -0.345 0.000 2.382 48 F HA 0.395 4.922 4.527 -0.001 0.000 0.331 48 F C 1.057 176.493 175.800 -0.607 0.000 1.121 48 F CA -0.876 56.775 58.000 -0.582 0.000 1.183 48 F CB 1.034 39.398 39.000 -1.059 0.000 1.207 48 F HN 0.225 nan 8.300 nan 0.000 0.555 49 D N 2.082 122.375 120.400 -0.179 0.000 2.498 49 D HA 0.123 4.762 4.640 -0.001 0.000 0.229 49 D C -1.083 175.212 176.300 -0.008 0.000 1.188 49 D CA 0.132 54.089 54.000 -0.071 0.000 1.028 49 D CB -0.658 40.146 40.800 0.006 0.000 1.087 49 D HN 0.042 nan 8.370 nan 0.000 0.510 50 F N 1.184 121.187 119.950 0.088 0.000 2.404 50 F HA 0.232 4.758 4.527 -0.001 0.000 0.345 50 F C 1.817 177.674 175.800 0.095 0.000 1.110 50 F CA -1.070 56.962 58.000 0.053 0.000 1.130 50 F CB 1.618 40.616 39.000 -0.003 0.000 1.129 50 F HN 0.133 nan 8.300 nan 0.000 0.500 51 S N 1.136 117.006 115.700 0.283 0.000 2.371 51 S HA -0.020 4.450 4.470 -0.001 0.000 0.224 51 S C 0.800 175.501 174.600 0.167 0.000 1.029 51 S CA 0.719 59.026 58.200 0.177 0.000 0.978 51 S CB -0.121 63.153 63.200 0.122 0.000 0.833 51 S HN 0.446 nan 8.310 nan 0.000 0.466 52 V N -0.042 119.977 119.914 0.174 0.000 3.170 52 V HA 0.578 4.697 4.120 -0.001 0.000 0.309 52 V C 0.197 176.415 176.094 0.206 0.000 1.071 52 V CA -0.960 61.428 62.300 0.146 0.000 1.063 52 V CB 1.215 33.097 31.823 0.097 0.000 1.123 52 V HN 0.135 nan 8.190 nan 0.000 0.464 53 S N 1.087 116.835 115.700 0.079 0.000 2.669 53 S HA 0.492 4.961 4.470 -0.001 0.000 0.270 53 S C 0.336 174.733 174.600 -0.338 0.000 1.225 53 S CA -0.522 57.655 58.200 -0.038 0.000 0.991 53 S CB 1.258 64.436 63.200 -0.036 0.000 0.987 53 S HN 0.968 nan 8.310 nan 0.000 0.552 54 S N 2.579 117.942 115.700 -0.563 0.000 2.624 54 S HA 0.352 4.822 4.470 -0.001 0.000 0.263 54 S C -2.064 172.310 174.600 -0.377 0.000 1.287 54 S CA -0.837 56.857 58.200 -0.843 0.000 0.990 54 S CB -0.263 62.566 63.200 -0.618 0.000 0.950 54 S HN 0.588 nan 8.310 nan 0.000 0.561 55 P HA 0.275 nan 4.420 nan 0.000 0.274 55 P C -1.384 175.475 177.300 -0.734 0.000 1.237 55 P CA -0.172 62.636 63.100 -0.487 0.000 0.793 55 P CB 0.307 31.846 31.700 -0.269 0.000 0.977 56 Y N 0.075 120.031 120.300 -0.574 0.000 2.534 56 Y HA 0.524 5.073 4.550 -0.001 0.000 0.329 56 Y C -0.017 175.256 175.900 -1.045 0.000 1.154 56 Y CA -0.233 57.511 58.100 -0.594 0.000 1.192 56 Y CB 1.281 39.662 38.460 -0.131 0.000 1.275 56 Y HN 0.272 nan 8.280 nan 0.000 0.491 57 Y N -0.545 119.604 120.300 -0.251 0.000 2.433 57 Y HA 0.275 4.825 4.550 -0.001 0.000 0.337 57 Y C -0.394 175.056 175.900 -0.751 0.000 1.026 57 Y CA -1.505 56.283 58.100 -0.521 0.000 1.037 57 Y CB 1.841 39.796 38.460 -0.841 0.000 1.245 57 Y HN 0.510 nan 8.280 nan 0.000 0.443 58 E N 3.993 123.974 120.200 -0.366 0.000 2.259 58 E HA 0.187 4.537 4.350 -0.001 0.000 0.281 58 E C -1.457 175.000 176.600 -0.238 0.000 1.027 58 E CA -0.455 55.662 56.400 -0.471 0.000 0.838 58 E CB 1.021 30.469 29.700 -0.419 0.000 1.066 58 E HN 0.720 nan 8.360 nan 0.000 0.401 59 W N 6.893 127.905 121.300 -0.479 0.000 3.042 59 W HA 0.348 5.008 4.660 -0.000 0.000 0.337 59 W C -3.050 173.190 176.519 -0.466 0.000 1.086 59 W CA -2.233 54.898 57.345 -0.357 0.000 1.236 59 W CB 1.801 31.233 29.460 -0.047 0.000 1.381 59 W HN 0.402 nan 8.180 nan 0.000 0.472 60 P HA 0.174 nan 4.420 nan 0.000 0.271 60 P C -0.559 176.276 177.300 -0.774 0.000 1.216 60 P CA 0.273 62.713 63.100 -1.100 0.000 0.771 60 P CB 1.109 31.898 31.700 -1.518 0.000 0.864 61 I N 4.067 124.359 120.570 -0.463 0.000 2.437 61 I HA 0.238 4.407 4.170 -0.001 0.000 0.279 61 I C -0.622 175.376 176.117 -0.199 0.000 1.028 61 I CA -1.001 60.109 61.300 -0.316 0.000 1.142 61 I CB 0.361 38.082 38.000 -0.464 0.000 1.266 61 I HN 0.123 nan 8.210 nan 0.000 0.461 62 L N 6.119 127.306 121.223 -0.059 0.000 2.461 62 L HA 0.136 4.476 4.340 -0.001 0.000 0.272 62 L C 1.697 178.692 176.870 0.209 0.000 1.197 62 L CA -0.051 54.825 54.840 0.060 0.000 0.836 62 L CB 1.126 43.227 42.059 0.070 0.000 1.105 62 L HN 0.732 nan 8.230 nan 0.000 0.477 63 S N -0.730 115.085 115.700 0.193 0.000 2.428 63 S HA -0.121 4.349 4.470 -0.001 0.000 0.230 63 S C 1.480 176.137 174.600 0.095 0.000 1.014 63 S CA 0.627 58.924 58.200 0.162 0.000 0.957 63 S CB -0.289 62.952 63.200 0.068 0.000 0.784 63 S HN 0.781 nan 8.310 nan 0.000 0.499 64 S N 0.875 116.627 115.700 0.086 0.000 2.786 64 S HA 0.407 4.877 4.470 -0.001 0.000 0.223 64 S C 1.394 176.040 174.600 0.076 0.000 0.956 64 S CA 0.118 58.355 58.200 0.061 0.000 0.961 64 S CB -1.100 62.129 63.200 0.048 0.000 0.784 64 S HN 1.301 nan 8.310 nan 0.000 0.519 65 G N 0.675 109.546 108.800 0.118 0.000 2.321 65 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.287 65 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.287 65 G C -0.272 174.686 174.900 0.096 0.000 1.018 65 G CA 0.551 45.726 45.100 0.124 0.000 0.855 65 G HN 0.665 nan 8.290 nan 0.000 0.507 66 D N -1.496 118.959 120.400 0.093 0.000 2.414 66 D HA 0.618 5.257 4.640 -0.001 0.000 0.241 66 D C 0.459 176.821 176.300 0.103 0.000 1.008 66 D CA 0.131 54.179 54.000 0.081 0.000 1.001 66 D CB 1.914 42.750 40.800 0.060 0.000 1.277 66 D HN 0.644 nan 8.370 nan 0.000 0.538 67 V N 1.160 121.143 119.914 0.115 0.000 2.461 67 V HA 0.365 4.485 4.120 -0.001 0.000 0.275 67 V C -0.228 175.965 176.094 0.166 0.000 1.047 67 V CA -0.803 61.610 62.300 0.188 0.000 0.955 67 V CB 0.344 32.289 31.823 0.203 0.000 0.988 67 V HN 0.505 nan 8.190 nan 0.000 0.471 68 Y N 5.173 125.485 120.300 0.020 0.000 2.810 68 Y HA 0.259 4.809 4.550 -0.001 0.000 0.332 68 Y C 1.451 177.361 175.900 0.017 0.000 1.243 68 Y CA 0.958 58.973 58.100 -0.143 0.000 1.537 68 Y CB 1.228 39.327 38.460 -0.603 0.000 1.265 68 Y HN 1.010 nan 8.280 nan 0.000 0.572 69 S N 2.004 117.290 115.700 -0.691 0.000 2.589 69 S HA 0.396 4.865 4.470 -0.001 0.000 0.235 69 S C 1.046 175.297 174.600 -0.581 0.000 1.051 69 S CA 0.184 58.130 58.200 -0.424 0.000 0.978 69 S CB 0.600 63.688 63.200 -0.187 0.000 0.929 69 S HN 1.368 nan 8.310 nan 0.000 0.523 70 G N 0.183 108.319 108.800 -1.106 0.000 3.288 70 G HA2 0.203 4.162 3.960 -0.001 0.000 0.219 70 G HA3 0.203 4.162 3.960 -0.001 0.000 0.219 70 G C 0.517 175.294 174.900 -0.205 0.000 0.944 70 G CA 0.029 44.818 45.100 -0.518 0.000 0.854 70 G HN 0.801 nan 8.290 nan 0.000 0.632 71 G N 0.678 109.338 108.800 -0.234 0.000 2.624 71 G HA2 0.441 4.401 3.960 -0.001 0.000 0.217 71 G HA3 0.441 4.401 3.960 -0.001 0.000 0.217 71 G C 0.349 175.383 174.900 0.224 0.000 1.506 71 G CA 0.537 45.650 45.100 0.021 0.000 1.072 71 G HN 0.621 nan 8.290 nan 0.000 0.568 72 S N 2.094 117.894 115.700 0.166 0.000 2.488 72 S HA 0.235 4.705 4.470 -0.001 0.000 0.278 72 S C -0.770 173.935 174.600 0.176 0.000 1.259 72 S CA -0.721 57.574 58.200 0.159 0.000 1.061 72 S CB 1.672 64.923 63.200 0.086 0.000 0.910 72 S HN 0.464 nan 8.310 nan 0.000 0.491 73 P HA 0.049 nan 4.420 nan 0.000 0.219 73 P C 0.868 178.072 177.300 -0.161 0.000 1.150 73 P CA 0.992 63.946 63.100 -0.244 0.000 0.814 73 P CB -0.174 31.271 31.700 -0.424 0.000 0.787 74 G N -0.053 108.725 108.800 -0.036 0.000 2.615 74 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.218 74 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.218 74 G C 0.675 175.597 174.900 0.035 0.000 1.339 74 G CA 0.003 45.103 45.100 0.000 0.000 0.884 74 G HN 0.412 nan 8.290 nan 0.000 0.559 75 A N -0.846 122.013 122.820 0.065 0.000 2.252 75 A HA 0.467 4.787 4.320 -0.001 0.000 0.213 75 A C 0.568 178.187 177.584 0.059 0.000 1.188 75 A CA 1.275 53.397 52.037 0.141 0.000 0.863 75 A CB 0.156 19.244 19.000 0.146 0.000 0.893 75 A HN 0.607 nan 8.150 nan 0.000 0.495 76 D N 1.033 121.427 120.400 -0.011 0.000 2.177 76 D HA 0.484 5.124 4.640 -0.001 0.000 0.247 76 D C -0.169 175.983 176.300 -0.247 0.000 1.063 76 D CA 0.017 53.963 54.000 -0.090 0.000 0.867 76 D CB 1.067 41.851 40.800 -0.026 0.000 1.168 76 D HN 0.073 nan 8.370 nan 0.000 0.445 77 R N 0.750 121.058 120.500 -0.320 0.000 2.744 77 R HA 0.564 4.903 4.340 -0.001 0.000 0.279 77 R C -0.993 175.029 176.300 -0.464 0.000 0.977 77 R CA -1.013 54.822 56.100 -0.442 0.000 0.906 77 R CB 1.999 31.964 30.300 -0.558 0.000 1.197 77 R HN 0.170 nan 8.270 nan 0.000 0.463 78 V N 2.451 122.137 119.914 -0.381 0.000 2.384 78 V HA 0.334 4.453 4.120 -0.001 0.000 0.287 78 V C -0.147 175.724 176.094 -0.372 0.000 1.020 78 V CA -0.795 61.320 62.300 -0.309 0.000 0.850 78 V CB 1.970 33.747 31.823 -0.077 0.000 0.987 78 V HN 0.400 nan 8.190 nan 0.000 0.436 79 V N 6.791 126.389 119.914 -0.526 0.000 2.370 79 V HA 0.577 4.697 4.120 -0.001 0.000 0.279 79 V C -0.325 175.507 176.094 -0.436 0.000 1.029 79 V CA -0.420 61.473 62.300 -0.678 0.000 0.870 79 V CB 0.974 32.197 31.823 -0.999 0.000 0.984 79 V HN 0.768 nan 8.190 nan 0.000 0.451 80 F N 3.445 123.266 119.950 -0.215 0.000 2.611 80 F HA 0.865 5.391 4.527 -0.000 0.000 0.324 80 F C -0.350 175.462 175.800 0.019 0.000 1.061 80 F CA -1.435 56.495 58.000 -0.117 0.000 0.954 80 F CB 1.299 40.255 39.000 -0.074 0.000 1.301 80 F HN 0.475 nan 8.300 nan 0.000 0.482 81 N N -0.625 118.301 118.700 0.376 0.000 2.741 81 N HA 0.204 4.943 4.740 -0.001 0.000 0.310 81 N C 0.383 176.141 175.510 0.414 0.000 1.295 81 N CA -0.507 52.710 53.050 0.279 0.000 0.893 81 N CB 0.539 39.086 38.487 0.100 0.000 1.247 81 N HN 0.905 nan 8.380 nan 0.000 0.596 82 E N -0.911 119.493 120.200 0.340 0.000 2.273 82 E HA -0.179 4.171 4.350 -0.001 0.000 0.198 82 E C -0.062 176.715 176.600 0.294 0.000 1.002 82 E CA 1.048 57.706 56.400 0.429 0.000 0.828 82 E CB -0.070 29.811 29.700 0.302 0.000 0.747 82 E HN 0.443 nan 8.360 nan 0.000 0.491 83 N N 0.895 119.666 118.700 0.119 0.000 2.270 83 N HA -0.049 4.691 4.740 -0.001 0.000 0.198 83 N C -0.080 175.296 175.510 -0.224 0.000 1.117 83 N CA 0.351 53.390 53.050 -0.019 0.000 0.845 83 N CB 0.227 38.705 38.487 -0.016 0.000 0.980 83 N HN 0.176 nan 8.380 nan 0.000 0.486 84 N N 1.039 119.547 118.700 -0.320 0.000 2.780 84 N HA -0.201 4.538 4.740 -0.001 0.000 0.248 84 N C -1.206 174.131 175.510 -0.287 0.000 1.102 84 N CA 0.548 53.221 53.050 -0.628 0.000 0.697 84 N CB -1.358 36.423 38.487 -1.175 0.000 1.028 84 N HN 0.376 nan 8.380 nan 0.000 0.554 85 Q N 0.006 119.745 119.800 -0.102 0.000 2.274 85 Q HA 0.469 4.808 4.340 -0.001 0.000 0.260 85 Q C -0.403 175.589 176.000 -0.013 0.000 0.974 85 Q CA -1.132 54.638 55.803 -0.055 0.000 0.876 85 Q CB 1.669 30.395 28.738 -0.020 0.000 1.297 85 Q HN 0.330 nan 8.270 nan 0.000 0.446 86 L N 1.862 123.062 121.223 -0.039 0.000 2.369 86 L HA 0.238 4.578 4.340 -0.001 0.000 0.279 86 L C 0.344 177.132 176.870 -0.138 0.000 1.108 86 L CA 0.692 55.490 54.840 -0.069 0.000 0.852 86 L CB 0.593 42.616 42.059 -0.060 0.000 1.169 86 L HN 0.848 nan 8.230 nan 0.000 0.452 87 A N 3.833 126.469 122.820 -0.306 0.000 1.943 87 A HA 0.650 4.970 4.320 -0.001 0.000 0.213 87 A C 0.957 178.147 177.584 -0.658 0.000 1.181 87 A CA 0.834 52.505 52.037 -0.610 0.000 0.653 87 A CB -0.432 17.863 19.000 -1.176 0.000 0.833 87 A HN 1.057 nan 8.150 nan 0.000 0.451 88 G N -2.558 105.895 108.800 -0.578 0.000 2.325 88 G HA2 0.427 4.387 3.960 -0.001 0.000 0.297 88 G HA3 0.427 4.387 3.960 -0.001 0.000 0.297 88 G C -1.753 172.850 174.900 -0.496 0.000 1.448 88 G CA -0.127 44.750 45.100 -0.371 0.000 0.838 88 G HN 0.519 nan 8.290 nan 0.000 0.579 89 V N 1.596 121.181 119.914 -0.549 0.000 2.350 89 V HA 0.638 4.758 4.120 -0.001 0.000 0.285 89 V C 0.508 176.336 176.094 -0.444 0.000 1.014 89 V CA -0.517 61.443 62.300 -0.567 0.000 0.831 89 V CB 0.704 32.071 31.823 -0.759 0.000 1.000 89 V HN 0.852 nan 8.190 nan 0.000 0.433 90 I N 1.784 122.076 120.570 -0.464 0.000 2.957 90 I HA 0.950 5.120 4.170 -0.001 0.000 0.310 90 I C -0.410 175.582 176.117 -0.208 0.000 1.063 90 I CA -0.473 60.590 61.300 -0.396 0.000 1.033 90 I CB 2.631 40.260 38.000 -0.619 0.000 1.230 90 I HN 0.526 nan 8.210 nan 0.000 0.447 91 T N -0.034 114.514 114.554 -0.009 0.000 2.923 91 T HA 0.378 4.728 4.350 -0.001 0.000 0.311 91 T C 0.277 175.058 174.700 0.135 0.000 1.183 91 T CA -0.375 61.769 62.100 0.072 0.000 1.020 91 T CB 1.250 70.150 68.868 0.054 0.000 1.165 91 T HN 0.721 nan 8.240 nan 0.000 0.482 92 H N 1.798 120.937 119.070 0.114 0.000 2.428 92 H HA 0.098 4.654 4.556 -0.000 0.000 0.296 92 H C 0.868 176.193 175.328 -0.004 0.000 1.062 92 H CA 0.988 57.003 56.048 -0.055 0.000 1.350 92 H CB -0.188 29.488 29.762 -0.144 0.000 1.403 92 H HN 0.536 nan 8.280 nan 0.000 0.533 93 T N 0.831 115.471 114.554 0.144 0.000 2.704 93 T HA 0.177 4.526 4.350 -0.001 0.000 0.271 93 T C 1.231 175.978 174.700 0.079 0.000 1.000 93 T CA 1.070 63.224 62.100 0.090 0.000 1.216 93 T CB -0.138 68.774 68.868 0.074 0.000 0.961 93 T HN 0.695 nan 8.240 nan 0.000 0.515 94 G N 2.012 110.851 108.800 0.064 0.000 2.176 94 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.232 94 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.232 94 G C 0.209 175.150 174.900 0.069 0.000 0.986 94 G CA -0.123 45.012 45.100 0.059 0.000 0.643 94 G HN 1.127 nan 8.290 nan 0.000 0.522 95 A N 0.016 122.885 122.820 0.081 0.000 2.269 95 A HA 0.857 5.176 4.320 -0.001 0.000 0.319 95 A C 0.589 178.204 177.584 0.051 0.000 1.110 95 A CA 0.592 52.682 52.037 0.088 0.000 0.847 95 A CB 0.974 20.049 19.000 0.125 0.000 1.161 95 A HN 0.963 nan 8.150 nan 0.000 0.497 96 S N 0.030 115.759 115.700 0.049 0.000 2.554 96 S HA 0.562 5.031 4.470 -0.001 0.000 0.278 96 S C 1.171 175.776 174.600 0.009 0.000 1.242 96 S CA 0.194 58.409 58.200 0.025 0.000 1.051 96 S CB 1.017 64.235 63.200 0.029 0.000 0.986 96 S HN 2.039 nan 8.310 nan 0.000 0.502 97 G N 3.120 111.912 108.800 -0.014 0.000 2.652 97 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.318 97 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.318 97 G C 0.378 175.226 174.900 -0.085 0.000 1.295 97 G CA 0.676 45.755 45.100 -0.035 0.000 0.999 97 G HN 0.674 nan 8.290 nan 0.000 0.548 98 N N 2.389 121.049 118.700 -0.067 0.000 2.455 98 N HA 0.163 4.902 4.740 -0.001 0.000 0.258 98 N C 0.050 175.522 175.510 -0.062 0.000 1.158 98 N CA 0.011 52.985 53.050 -0.127 0.000 0.893 98 N CB -0.619 37.837 38.487 -0.051 0.000 1.173 98 N HN 0.459 nan 8.380 nan 0.000 0.503 99 N N -0.521 118.165 118.700 -0.022 0.000 2.563 99 N HA 0.382 5.121 4.740 -0.001 0.000 0.288 99 N C -0.698 174.791 175.510 -0.034 0.000 1.246 99 N CA -0.131 52.948 53.050 0.049 0.000 0.946 99 N CB 0.747 39.312 38.487 0.129 0.000 1.213 99 N HN -0.062 nan 8.380 nan 0.000 0.578 100 F N -0.577 119.544 119.950 0.285 0.000 2.639 100 F HA 0.639 5.166 4.527 0.000 0.000 0.339 100 F C 0.081 176.055 175.800 0.289 0.000 1.071 100 F CA -0.897 57.226 58.000 0.205 0.000 0.994 100 F CB 1.513 40.608 39.000 0.159 0.000 1.341 100 F HN -0.035 nan 8.300 nan 0.000 0.498 101 V N 0.965 121.100 119.914 0.369 0.000 2.777 101 V HA 0.312 4.432 4.120 -0.001 0.000 0.306 101 V C -1.010 175.084 176.094 -0.001 0.000 1.112 101 V CA -0.635 61.813 62.300 0.246 0.000 0.917 101 V CB 1.922 33.850 31.823 0.174 0.000 1.018 101 V HN 0.756 nan 8.190 nan 0.000 0.426 102 E N 4.678 124.794 120.200 -0.139 0.000 2.417 102 E HA 0.115 4.465 4.350 -0.001 0.000 0.261 102 E C -0.125 176.424 176.600 -0.085 0.000 1.000 102 E CA -0.106 56.135 56.400 -0.266 0.000 0.919 102 E CB 0.576 30.128 29.700 -0.248 0.000 0.955 102 E HN 0.771 nan 8.360 nan 0.000 0.455 103 c N 3.376 121.922 118.600 -0.090 0.000 2.689 103 c HA 0.078 4.648 4.570 -0.001 0.000 0.409 103 c C 1.524 175.662 174.090 0.080 0.000 1.293 103 c CA -0.596 55.740 56.329 0.013 0.000 2.136 103 c CB -0.378 42.149 42.510 0.027 0.000 2.719 103 c HN 0.749 nan 8.230 nan 0.000 0.644 104 T N 0.000 114.615 114.554 0.102 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 104 T CA 0.000 62.163 62.100 0.104 0.000 1.349 104 T CB 0.000 68.908 68.868 0.067 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658