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 1vq4_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.622 174.600 0.036 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 2 W N 3.994 125.296 121.300 0.003 0.000 2.266 2 W HA 0.500 5.160 4.660 0.000 0.000 0.317 2 W C -0.733 175.787 176.519 0.002 0.000 1.310 2 W CA -0.375 56.973 57.345 0.005 0.000 1.207 2 W CB -0.063 29.401 29.460 0.006 0.000 1.199 2 W HN 0.500 nan 8.180 nan 0.000 0.544 3 D N 2.214 122.743 120.400 0.216 0.000 2.329 3 D HA 0.092 4.732 4.640 0.000 0.000 0.246 3 D C 1.207 177.663 176.300 0.260 0.000 1.111 3 D CA -0.442 53.617 54.000 0.099 0.000 0.941 3 D CB 2.541 43.390 40.800 0.082 0.000 1.169 3 D HN 0.164 nan 8.370 nan 0.000 0.441 4 V N 1.039 121.026 119.914 0.122 0.000 2.346 4 V HA -0.052 4.068 4.120 0.000 0.000 0.244 4 V C 1.217 177.391 176.094 0.133 0.000 1.037 4 V CA 0.880 63.300 62.300 0.200 0.000 1.029 4 V CB -0.106 31.757 31.823 0.066 0.000 0.663 4 V HN 0.441 nan 8.190 nan 0.000 0.454 5 I N 0.409 121.014 120.570 0.058 0.000 2.331 5 I HA 0.191 4.361 4.170 0.000 0.000 0.292 5 I C 1.071 177.246 176.117 0.098 0.000 0.998 5 I CA 0.030 61.350 61.300 0.034 0.000 1.267 5 I CB 1.433 39.407 38.000 -0.042 0.000 1.386 5 I HN 0.087 nan 8.210 nan 0.000 0.476 6 K N 4.017 124.478 120.400 0.102 0.000 2.121 6 K HA 0.107 4.427 4.320 0.000 0.000 0.203 6 K C -0.405 176.343 176.600 0.245 0.000 1.041 6 K CA 0.642 57.016 56.287 0.144 0.000 0.969 6 K CB 0.292 32.854 32.500 0.103 0.000 0.799 6 K HN 0.818 nan 8.250 nan 0.000 0.456 7 H N -3.200 116.000 119.070 0.217 0.000 2.938 7 H HA 0.230 4.786 4.556 0.000 0.000 0.273 7 H C -3.283 172.206 175.328 0.267 0.000 1.380 7 H CA -1.737 54.445 56.048 0.223 0.000 1.314 7 H CB 0.252 30.089 29.762 0.125 0.000 1.880 7 H HN -0.233 nan 8.280 nan 0.000 0.489 8 P HA 0.047 nan 4.420 nan 0.000 0.267 8 P C -0.548 176.810 177.300 0.096 0.000 1.205 8 P CA 0.111 63.229 63.100 0.029 0.000 0.765 8 P CB 0.244 31.937 31.700 -0.011 0.000 0.828 9 H N 4.086 123.073 119.070 -0.137 0.000 3.008 9 H HA 0.200 4.756 4.556 0.000 0.000 0.268 9 H C -0.725 174.559 175.328 -0.074 0.000 1.323 9 H CA -0.239 55.780 56.048 -0.048 0.000 1.401 9 H CB 0.105 29.815 29.762 -0.087 0.000 1.556 9 H HN 0.101 nan 8.280 nan 0.000 0.502 10 V N 6.587 126.435 119.914 -0.111 0.000 2.348 10 V HA 0.406 4.526 4.120 0.000 0.000 0.270 10 V C -0.365 175.666 176.094 -0.105 0.000 1.037 10 V CA 0.227 62.475 62.300 -0.086 0.000 0.872 10 V CB 0.801 32.582 31.823 -0.069 0.000 1.002 10 V HN 0.934 nan 8.190 nan 0.000 0.464 11 T N 1.468 115.998 114.554 -0.039 0.000 2.792 11 T HA 0.493 4.843 4.350 0.000 0.000 0.303 11 T C 0.562 175.247 174.700 -0.025 0.000 1.310 11 T CA -0.178 61.907 62.100 -0.025 0.000 1.007 11 T CB 1.649 70.540 68.868 0.039 0.000 1.335 11 T HN 0.457 nan 8.240 nan 0.000 0.504 12 E N 0.859 121.041 120.200 -0.029 0.000 2.070 12 E HA -0.147 4.203 4.350 0.000 0.000 0.197 12 E C 1.925 178.490 176.600 -0.059 0.000 1.004 12 E CA 1.649 58.020 56.400 -0.048 0.000 0.805 12 E CB -0.154 29.524 29.700 -0.036 0.000 0.744 12 E HN 0.730 nan 8.360 nan 0.000 0.451 13 K N 0.527 120.910 120.400 -0.029 0.000 2.097 13 K HA -0.115 4.205 4.320 0.000 0.000 0.206 13 K C 2.148 178.717 176.600 -0.050 0.000 1.049 13 K CA 1.191 57.457 56.287 -0.035 0.000 0.933 13 K CB -0.176 32.318 32.500 -0.009 0.000 0.717 13 K HN 0.172 nan 8.250 nan 0.000 0.442 14 A N 1.146 123.953 122.820 -0.022 0.000 1.908 14 A HA -0.190 4.130 4.320 0.000 0.000 0.218 14 A C 2.086 179.614 177.584 -0.094 0.000 1.181 14 A CA 1.665 53.680 52.037 -0.037 0.000 0.627 14 A CB -0.428 18.586 19.000 0.023 0.000 0.818 14 A HN 0.276 nan 8.150 nan 0.000 0.445 15 M N 0.362 119.896 119.600 -0.109 0.000 2.065 15 M HA -0.139 4.341 4.480 0.000 0.000 0.259 15 M C 1.799 177.952 176.300 -0.245 0.000 1.069 15 M CA 1.329 56.535 55.300 -0.157 0.000 1.110 15 M CB -1.965 30.544 32.600 -0.151 0.000 1.328 15 M HN 0.417 nan 8.290 nan 0.000 0.405 16 N N 1.182 119.711 118.700 -0.286 0.000 2.037 16 N HA -0.196 4.544 4.740 0.000 0.000 0.196 16 N C 1.300 176.642 175.510 -0.280 0.000 1.034 16 N CA 1.797 54.580 53.050 -0.445 0.000 0.861 16 N CB -0.660 37.671 38.487 -0.261 0.000 1.039 16 N HN 0.357 nan 8.380 nan 0.000 0.427 17 D N 0.338 120.660 120.400 -0.130 0.000 2.221 17 D HA -0.106 4.534 4.640 0.000 0.000 0.204 17 D C 1.935 178.204 176.300 -0.053 0.000 0.982 17 D CA 0.502 54.470 54.000 -0.053 0.000 0.857 17 D CB -0.100 40.671 40.800 -0.049 0.000 0.934 17 D HN 0.324 nan 8.370 nan 0.000 0.475 18 M N 0.022 119.561 119.600 -0.102 0.000 2.134 18 M HA -0.103 4.377 4.480 0.000 0.000 0.262 18 M C 0.827 177.097 176.300 -0.051 0.000 1.076 18 M CA 1.392 56.644 55.300 -0.081 0.000 1.143 18 M CB 0.279 32.816 32.600 -0.105 0.000 1.346 18 M HN -0.191 nan 8.290 nan 0.000 0.421 19 D N -0.386 119.937 120.400 -0.127 0.000 2.224 19 D HA -0.063 4.577 4.640 0.000 0.000 0.205 19 D C 1.647 178.121 176.300 0.290 0.000 0.965 19 D CA 1.330 55.307 54.000 -0.038 0.000 0.852 19 D CB -0.021 40.644 40.800 -0.225 0.000 0.947 19 D HN 0.480 nan 8.370 nan 0.000 0.494 20 F N -0.098 119.845 119.950 -0.011 0.000 2.637 20 F HA 0.174 4.701 4.527 0.000 0.000 0.284 20 F C 1.904 177.699 175.800 -0.009 0.000 1.105 20 F CA -0.119 57.876 58.000 -0.009 0.000 1.356 20 F CB 0.601 39.597 39.000 -0.008 0.000 1.096 20 F HN -0.243 nan 8.300 nan 0.000 0.616 21 Q N 0.047 119.951 119.800 0.173 0.000 2.171 21 Q HA 0.086 4.426 4.340 0.000 0.000 0.218 21 Q C -0.414 175.618 176.000 0.053 0.000 0.822 21 Q CA -0.172 55.687 55.803 0.093 0.000 0.987 21 Q CB 0.534 29.315 28.738 0.072 0.000 1.144 21 Q HN 0.177 nan 8.270 nan 0.000 0.494 22 N N 1.883 120.612 118.700 0.048 0.000 2.738 22 N HA -0.170 4.570 4.740 0.000 0.000 0.249 22 N C -1.533 173.982 175.510 0.009 0.000 1.047 22 N CA 0.854 53.919 53.050 0.025 0.000 0.707 22 N CB -0.537 37.968 38.487 0.029 0.000 0.937 22 N HN 0.174 nan 8.380 nan 0.000 0.545 23 K N 0.350 120.746 120.400 -0.007 0.000 2.324 23 K HA 0.549 4.869 4.320 0.000 0.000 0.253 23 K C -0.462 176.099 176.600 -0.064 0.000 0.932 23 K CA -0.702 55.573 56.287 -0.020 0.000 0.799 23 K CB 1.562 34.053 32.500 -0.015 0.000 1.154 23 K HN 0.064 nan 8.250 nan 0.000 0.425 24 L N 2.797 123.978 121.223 -0.071 0.000 2.322 24 L HA 0.385 4.725 4.340 0.000 0.000 0.281 24 L C -0.381 176.329 176.870 -0.266 0.000 1.014 24 L CA -0.786 53.925 54.840 -0.216 0.000 0.815 24 L CB 1.843 43.773 42.059 -0.216 0.000 1.247 24 L HN 0.479 nan 8.230 nan 0.000 0.421 25 Q N 2.544 122.103 119.800 -0.403 0.000 2.256 25 Q HA 0.610 4.950 4.340 0.000 0.000 0.257 25 Q C -1.536 174.167 176.000 -0.495 0.000 0.936 25 Q CA -0.366 55.266 55.803 -0.284 0.000 0.903 25 Q CB 2.157 30.802 28.738 -0.156 0.000 1.263 25 Q HN 0.346 nan 8.270 nan 0.000 0.440 26 F N 0.161 120.093 119.950 -0.031 0.000 2.588 26 F HA 0.637 5.164 4.527 0.000 0.000 0.314 26 F C -0.273 175.480 175.800 -0.078 0.000 1.069 26 F CA -1.116 56.861 58.000 -0.038 0.000 0.931 26 F CB 1.615 40.592 39.000 -0.037 0.000 1.260 26 F HN 0.478 nan 8.300 nan 0.000 0.465 27 A N 2.028 124.864 122.820 0.027 0.000 2.260 27 A HA 0.739 5.059 4.320 0.000 0.000 0.308 27 A C -0.717 176.853 177.584 -0.023 0.000 1.254 27 A CA -0.526 51.461 52.037 -0.083 0.000 0.874 27 A CB 0.364 19.135 19.000 -0.381 0.000 1.153 27 A HN 0.864 nan 8.150 nan 0.000 0.527 28 V N 0.224 120.149 119.914 0.020 0.000 3.046 28 V HA 0.562 4.682 4.120 0.000 0.000 0.316 28 V C -0.106 176.002 176.094 0.024 0.000 1.104 28 V CA -1.101 61.223 62.300 0.040 0.000 1.006 28 V CB 1.691 33.544 31.823 0.049 0.000 1.058 28 V HN 0.781 nan 8.190 nan 0.000 0.440 29 D N 2.032 122.463 120.400 0.051 0.000 2.455 29 D HA -0.009 4.631 4.640 0.000 0.000 0.241 29 D C 0.829 177.044 176.300 -0.141 0.000 1.138 29 D CA 0.543 54.506 54.000 -0.061 0.000 0.877 29 D CB 1.410 42.162 40.800 -0.081 0.000 1.187 29 D HN 0.881 nan 8.370 nan 0.000 0.451 30 D N 3.330 123.618 120.400 -0.187 0.000 2.378 30 D HA -0.163 4.477 4.640 0.000 0.000 0.222 30 D C 0.933 177.110 176.300 -0.205 0.000 0.980 30 D CA 0.465 54.371 54.000 -0.157 0.000 0.907 30 D CB -0.027 40.698 40.800 -0.125 0.000 0.899 30 D HN 0.433 nan 8.370 nan 0.000 0.527 31 R N 0.319 120.581 120.500 -0.397 0.000 2.317 31 R HA 0.322 4.662 4.340 0.000 0.000 0.208 31 R C 0.703 176.951 176.300 -0.087 0.000 0.914 31 R CA 0.006 55.889 56.100 -0.362 0.000 1.060 31 R CB 0.482 30.339 30.300 -0.738 0.000 1.015 31 R HN 0.057 nan 8.270 nan 0.000 0.498 32 A N 1.950 124.764 122.820 -0.009 0.000 2.320 32 A HA 0.327 4.647 4.320 0.000 0.000 0.287 32 A C 0.522 178.166 177.584 0.100 0.000 1.181 32 A CA -0.471 51.688 52.037 0.203 0.000 0.831 32 A CB 0.539 19.687 19.000 0.247 0.000 1.102 32 A HN 0.284 nan 8.150 nan 0.000 0.513 33 S N 2.511 118.274 115.700 0.106 0.000 2.655 33 S HA 0.299 4.769 4.470 0.000 0.000 0.265 33 S C 0.890 175.516 174.600 0.044 0.000 1.240 33 S CA -0.267 57.968 58.200 0.059 0.000 0.986 33 S CB 0.792 64.024 63.200 0.054 0.000 0.985 33 S HN 0.652 nan 8.310 nan 0.000 0.562 34 K N 0.617 121.034 120.400 0.028 0.000 2.026 34 K HA -0.044 4.276 4.320 0.000 0.000 0.208 34 K C 2.305 178.915 176.600 0.016 0.000 1.048 34 K CA 1.405 57.703 56.287 0.020 0.000 0.929 34 K CB -1.036 31.472 32.500 0.014 0.000 0.713 34 K HN 0.802 nan 8.250 nan 0.000 0.439 35 G N 1.621 110.431 108.800 0.017 0.000 2.440 35 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 35 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 35 G C 1.180 176.084 174.900 0.008 0.000 1.154 35 G CA 0.892 45.999 45.100 0.011 0.000 0.767 35 G HN 0.356 nan 8.290 nan 0.000 0.552 36 E N 0.035 120.246 120.200 0.020 0.000 2.072 36 E HA -0.074 4.276 4.350 0.000 0.000 0.191 36 E C 2.719 179.321 176.600 0.003 0.000 0.985 36 E CA 0.950 57.359 56.400 0.016 0.000 0.801 36 E CB -0.191 29.542 29.700 0.054 0.000 0.750 36 E HN 0.310 nan 8.360 nan 0.000 0.452 37 V N 1.715 121.635 119.914 0.010 0.000 2.392 37 V HA -0.296 3.824 4.120 0.000 0.000 0.249 37 V C 2.339 178.403 176.094 -0.050 0.000 1.059 37 V CA 1.834 64.120 62.300 -0.022 0.000 1.051 37 V CB -0.822 30.997 31.823 -0.007 0.000 0.658 37 V HN 0.312 nan 8.190 nan 0.000 0.455 38 A N 0.198 123.005 122.820 -0.023 0.000 1.835 38 A HA -0.241 4.079 4.320 0.000 0.000 0.215 38 A C 2.046 179.615 177.584 -0.024 0.000 1.199 38 A CA 1.983 54.008 52.037 -0.020 0.000 0.615 38 A CB -0.799 18.198 19.000 -0.005 0.000 0.838 38 A HN 0.518 nan 8.150 nan 0.000 0.444 39 D N 0.176 120.564 120.400 -0.019 0.000 2.137 39 D HA -0.208 4.432 4.640 0.000 0.000 0.189 39 D C 2.287 178.571 176.300 -0.026 0.000 0.998 39 D CA 1.946 55.934 54.000 -0.020 0.000 0.839 39 D CB -0.872 39.914 40.800 -0.024 0.000 0.962 39 D HN 0.415 nan 8.370 nan 0.000 0.446 40 A N 0.930 123.725 122.820 -0.041 0.000 1.894 40 A HA -0.267 4.053 4.320 0.000 0.000 0.220 40 A C 2.672 180.236 177.584 -0.034 0.000 1.237 40 A CA 2.681 54.688 52.037 -0.051 0.000 0.660 40 A CB -1.126 17.832 19.000 -0.069 0.000 0.835 40 A HN 0.184 nan 8.150 nan 0.000 0.461 41 V N 0.068 119.938 119.914 -0.073 0.000 2.255 41 V HA -0.311 3.809 4.120 0.000 0.000 0.247 41 V C 2.412 178.572 176.094 0.109 0.000 1.051 41 V CA 2.424 64.700 62.300 -0.039 0.000 1.018 41 V CB -1.011 30.709 31.823 -0.173 0.000 0.641 41 V HN 0.672 nan 8.190 nan 0.000 0.445 42 E N -0.195 120.033 120.200 0.046 0.000 2.153 42 E HA -0.248 4.102 4.350 0.000 0.000 0.194 42 E C 2.145 178.782 176.600 0.062 0.000 0.988 42 E CA 1.431 57.867 56.400 0.060 0.000 0.811 42 E CB -0.138 29.578 29.700 0.027 0.000 0.746 42 E HN 0.724 nan 8.360 nan 0.000 0.466 43 E N 0.251 120.471 120.200 0.034 0.000 2.230 43 E HA -0.083 4.267 4.350 0.000 0.000 0.192 43 E C 1.984 178.573 176.600 -0.018 0.000 0.987 43 E CA 0.422 56.824 56.400 0.004 0.000 0.841 43 E CB 0.198 29.887 29.700 -0.020 0.000 0.783 43 E HN 0.112 nan 8.360 nan 0.000 0.481 44 Q N -0.745 119.050 119.800 -0.009 0.000 2.402 44 Q HA 0.010 4.350 4.340 0.000 0.000 0.206 44 Q C 0.553 176.319 176.000 -0.390 0.000 0.919 44 Q CA 0.851 56.533 55.803 -0.201 0.000 0.923 44 Q CB 0.524 29.098 28.738 -0.273 0.000 1.048 44 Q HN 0.438 nan 8.270 nan 0.000 0.515 45 Y N -0.639 119.663 120.300 0.003 0.000 2.563 45 Y HA 0.172 4.722 4.550 0.000 0.000 0.250 45 Y C -0.047 175.866 175.900 0.021 0.000 1.126 45 Y CA -0.899 57.217 58.100 0.027 0.000 1.231 45 Y CB 0.818 39.313 38.460 0.058 0.000 1.288 45 Y HN -0.032 nan 8.280 nan 0.000 0.537 46 D N 1.740 122.219 120.400 0.130 0.000 2.828 46 D HA -0.129 4.511 4.640 0.000 0.000 0.241 46 D C -0.616 175.738 176.300 0.090 0.000 1.142 46 D CA 1.007 55.055 54.000 0.080 0.000 0.755 46 D CB -0.791 40.040 40.800 0.052 0.000 1.014 46 D HN 0.245 nan 8.370 nan 0.000 0.420 47 V N -2.077 117.893 119.914 0.094 0.000 3.156 47 V HA 0.841 4.961 4.120 0.000 0.000 0.311 47 V C 0.303 176.426 176.094 0.048 0.000 1.208 47 V CA -0.579 61.764 62.300 0.071 0.000 1.063 47 V CB 2.234 34.103 31.823 0.077 0.000 1.098 47 V HN 0.084 nan 8.190 nan 0.000 0.452 48 T N 1.285 115.861 114.554 0.036 0.000 2.809 48 T HA 0.557 4.907 4.350 0.000 0.000 0.296 48 T C -0.411 174.303 174.700 0.023 0.000 1.015 48 T CA -0.193 61.923 62.100 0.026 0.000 0.954 48 T CB 0.999 69.879 68.868 0.022 0.000 0.950 48 T HN 0.668 nan 8.240 nan 0.000 0.450 49 V N 4.501 124.427 119.914 0.019 0.000 2.508 49 V HA 0.147 4.267 4.120 0.000 0.000 0.281 49 V C 1.164 177.267 176.094 0.015 0.000 1.041 49 V CA -0.066 62.244 62.300 0.017 0.000 1.016 49 V CB 1.107 32.936 31.823 0.011 0.000 0.984 49 V HN 0.811 nan 8.190 nan 0.000 0.478 50 E N 2.745 122.954 120.200 0.016 0.000 2.079 50 E HA 0.075 4.425 4.350 0.000 0.000 0.191 50 E C 0.632 177.240 176.600 0.013 0.000 0.961 50 E CA 0.585 56.993 56.400 0.014 0.000 0.823 50 E CB 0.397 30.105 29.700 0.014 0.000 0.789 50 E HN 0.774 nan 8.360 nan 0.000 0.459 51 Q N -0.037 119.772 119.800 0.015 0.000 2.379 51 Q HA 0.477 4.817 4.340 0.000 0.000 0.278 51 Q C -1.819 174.192 176.000 0.017 0.000 1.068 51 Q CA -0.501 55.311 55.803 0.014 0.000 0.816 51 Q CB 2.475 31.221 28.738 0.012 0.000 1.387 51 Q HN -0.123 nan 8.270 nan 0.000 0.413 52 V N 3.157 123.081 119.914 0.016 0.000 2.577 52 V HA 0.481 4.601 4.120 0.000 0.000 0.303 52 V C -0.924 175.178 176.094 0.014 0.000 1.042 52 V CA -0.719 61.592 62.300 0.020 0.000 0.872 52 V CB 1.912 33.746 31.823 0.019 0.000 0.998 52 V HN 0.813 nan 8.190 nan 0.000 0.423 53 N N 2.289 120.996 118.700 0.012 0.000 2.342 53 N HA 0.714 5.454 4.740 0.000 0.000 0.293 53 N C -0.555 174.955 175.510 -0.000 0.000 1.026 53 N CA -0.533 52.519 53.050 0.003 0.000 0.857 53 N CB 2.674 41.160 38.487 -0.003 0.000 1.256 53 N HN 0.785 nan 8.380 nan 0.000 0.484 54 T N -1.091 113.461 114.554 -0.004 0.000 2.942 54 T HA 0.455 4.805 4.350 0.000 0.000 0.289 54 T C -0.701 173.987 174.700 -0.020 0.000 1.044 54 T CA -0.777 61.317 62.100 -0.010 0.000 1.023 54 T CB 2.458 71.324 68.868 -0.003 0.000 1.123 54 T HN 0.506 nan 8.240 nan 0.000 0.512 55 Q N 0.914 120.697 119.800 -0.028 0.000 2.327 55 Q HA 0.256 4.596 4.340 0.000 0.000 0.265 55 Q C -1.711 174.270 176.000 -0.032 0.000 0.993 55 Q CA -0.694 55.090 55.803 -0.032 0.000 0.885 55 Q CB 1.643 30.354 28.738 -0.045 0.000 1.379 55 Q HN 0.708 nan 8.270 nan 0.000 0.408 56 N N 2.757 121.441 118.700 -0.026 0.000 2.439 56 N HA 0.173 4.913 4.740 0.000 0.000 0.243 56 N C -0.852 174.646 175.510 -0.020 0.000 1.088 56 N CA 0.213 53.248 53.050 -0.025 0.000 0.940 56 N CB 1.378 39.850 38.487 -0.025 0.000 1.180 56 N HN 0.524 nan 8.380 nan 0.000 0.505 57 T N 2.301 116.845 114.554 -0.017 0.000 2.898 57 T HA 0.095 4.445 4.350 0.000 0.000 0.301 57 T C 1.805 176.506 174.700 0.001 0.000 1.049 57 T CA -0.222 61.874 62.100 -0.007 0.000 1.095 57 T CB 0.626 69.495 68.868 0.002 0.000 0.976 57 T HN 0.240 nan 8.240 nan 0.000 0.539 58 M N 2.012 121.616 119.600 0.006 0.000 2.747 58 M HA 0.042 4.522 4.480 0.000 0.000 0.221 58 M C 0.241 176.550 176.300 0.015 0.000 1.107 58 M CA 0.565 55.870 55.300 0.008 0.000 1.031 58 M CB -1.072 31.533 32.600 0.008 0.000 1.727 58 M HN 0.440 nan 8.290 nan 0.000 0.517 59 D N -0.726 119.688 120.400 0.022 0.000 2.398 59 D HA 0.297 4.937 4.640 0.000 0.000 0.210 59 D C 1.545 177.859 176.300 0.023 0.000 1.094 59 D CA 0.690 54.709 54.000 0.031 0.000 0.839 59 D CB 0.582 41.416 40.800 0.056 0.000 0.963 59 D HN 0.451 nan 8.370 nan 0.000 0.506 60 G N 0.728 109.534 108.800 0.010 0.000 2.176 60 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 60 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 60 G C 0.245 175.141 174.900 -0.006 0.000 0.979 60 G CA 0.028 45.128 45.100 -0.001 0.000 0.641 60 G HN 0.388 nan 8.290 nan 0.000 0.530 61 E N -0.299 119.905 120.200 0.007 0.000 2.264 61 E HA 0.604 4.954 4.350 0.000 0.000 0.260 61 E C -0.295 176.301 176.600 -0.008 0.000 0.961 61 E CA -0.975 55.427 56.400 0.003 0.000 0.834 61 E CB 1.588 31.310 29.700 0.036 0.000 1.230 61 E HN 0.179 nan 8.360 nan 0.000 0.412 62 K N 1.564 121.954 120.400 -0.017 0.000 2.206 62 K HA 0.235 4.555 4.320 0.000 0.000 0.264 62 K C -0.970 175.619 176.600 -0.018 0.000 0.967 62 K CA -0.528 55.746 56.287 -0.022 0.000 0.844 62 K CB 1.170 33.653 32.500 -0.028 0.000 1.099 62 K HN 0.309 nan 8.250 nan 0.000 0.441 63 K N 2.685 123.062 120.400 -0.040 0.000 2.182 63 K HA 0.531 4.851 4.320 0.000 0.000 0.262 63 K C -1.566 175.008 176.600 -0.043 0.000 0.957 63 K CA -0.653 55.590 56.287 -0.072 0.000 0.842 63 K CB 1.695 34.082 32.500 -0.188 0.000 1.099 63 K HN 0.647 nan 8.250 nan 0.000 0.438 64 A N 3.366 126.187 122.820 0.002 0.000 2.343 64 A HA 0.500 4.820 4.320 0.000 0.000 0.316 64 A C -1.213 176.399 177.584 0.047 0.000 1.104 64 A CA -0.755 51.306 52.037 0.040 0.000 0.768 64 A CB 1.516 20.569 19.000 0.089 0.000 1.213 64 A HN 0.461 nan 8.150 nan 0.000 0.456 65 V N 3.537 123.462 119.914 0.018 0.000 2.311 65 V HA 0.354 4.474 4.120 0.000 0.000 0.275 65 V C -0.372 175.746 176.094 0.039 0.000 1.022 65 V CA -0.374 61.930 62.300 0.006 0.000 0.830 65 V CB 1.043 32.853 31.823 -0.021 0.000 1.012 65 V HN 0.610 nan 8.190 nan 0.000 0.452 66 V N 5.742 125.701 119.914 0.075 0.000 2.384 66 V HA 0.483 4.603 4.120 0.000 0.000 0.287 66 V C 0.254 176.377 176.094 0.049 0.000 1.020 66 V CA -0.749 61.600 62.300 0.081 0.000 0.850 66 V CB 1.595 33.510 31.823 0.153 0.000 0.987 66 V HN 0.815 nan 8.190 nan 0.000 0.436 67 R N 4.702 125.220 120.500 0.031 0.000 2.229 67 R HA 0.601 4.941 4.340 0.000 0.000 0.328 67 R C -0.813 175.500 176.300 0.023 0.000 1.009 67 R CA -0.512 55.601 56.100 0.022 0.000 0.864 67 R CB 0.741 31.052 30.300 0.018 0.000 1.085 67 R HN 0.685 nan 8.270 nan 0.000 0.453 68 L N 2.476 123.711 121.223 0.020 0.000 2.439 68 L HA 0.304 4.644 4.340 0.000 0.000 0.259 68 L C 0.773 177.655 176.870 0.020 0.000 1.129 68 L CA -0.657 54.195 54.840 0.020 0.000 0.803 68 L CB 1.459 43.529 42.059 0.018 0.000 1.161 68 L HN 0.741 nan 8.230 nan 0.000 0.462 69 S N -0.635 115.077 115.700 0.020 0.000 2.593 69 S HA 0.057 4.527 4.470 0.000 0.000 0.269 69 S C 0.707 175.318 174.600 0.019 0.000 1.334 69 S CA -0.575 57.636 58.200 0.018 0.000 1.015 69 S CB 0.860 64.070 63.200 0.018 0.000 0.912 69 S HN 0.667 nan 8.310 nan 0.000 0.541 70 E N 0.244 120.454 120.200 0.017 0.000 2.331 70 E HA -0.179 4.171 4.350 0.000 0.000 0.199 70 E C 1.126 177.737 176.600 0.018 0.000 1.008 70 E CA 0.844 57.254 56.400 0.017 0.000 0.843 70 E CB -0.050 29.658 29.700 0.014 0.000 0.761 70 E HN 0.639 nan 8.360 nan 0.000 0.507 71 D N 0.939 121.350 120.400 0.018 0.000 2.077 71 D HA -0.095 4.545 4.640 0.000 0.000 0.196 71 D C 0.406 176.720 176.300 0.023 0.000 0.986 71 D CA 0.896 54.908 54.000 0.019 0.000 0.829 71 D CB 0.149 40.961 40.800 0.019 0.000 0.983 71 D HN 0.108 nan 8.370 nan 0.000 0.453 72 D N 0.549 120.965 120.400 0.026 0.000 2.354 72 D HA 0.084 4.724 4.640 0.000 0.000 0.247 72 D C -0.123 176.194 176.300 0.027 0.000 1.138 72 D CA 0.074 54.092 54.000 0.030 0.000 0.958 72 D CB 1.125 41.946 40.800 0.035 0.000 1.144 72 D HN 0.061 nan 8.370 nan 0.000 0.458 73 D N -0.268 120.149 120.400 0.029 0.000 2.440 73 D HA 0.273 4.913 4.640 0.000 0.000 0.252 73 D C 0.641 176.953 176.300 0.020 0.000 1.180 73 D CA -0.624 53.391 54.000 0.026 0.000 0.894 73 D CB 1.409 42.226 40.800 0.027 0.000 1.111 73 D HN 0.288 nan 8.370 nan 0.000 0.544 74 A N 4.052 126.878 122.820 0.009 0.000 1.896 74 A HA -0.318 4.002 4.320 0.000 0.000 0.220 74 A C 1.939 179.515 177.584 -0.013 0.000 1.206 74 A CA 1.887 53.916 52.037 -0.012 0.000 0.647 74 A CB -0.494 18.490 19.000 -0.025 0.000 0.828 74 A HN 0.736 nan 8.150 nan 0.000 0.455 75 Q N -0.833 118.964 119.800 -0.004 0.000 2.062 75 Q HA -0.262 4.078 4.340 0.000 0.000 0.209 75 Q C 2.126 178.132 176.000 0.009 0.000 0.996 75 Q CA 1.999 57.800 55.803 -0.004 0.000 0.859 75 Q CB -0.303 28.440 28.738 0.008 0.000 0.920 75 Q HN 0.812 nan 8.270 nan 0.000 0.415 76 E N -0.082 120.131 120.200 0.021 0.000 2.077 76 E HA -0.159 4.191 4.350 0.000 0.000 0.193 76 E C 2.175 178.804 176.600 0.049 0.000 0.989 76 E CA 1.380 57.799 56.400 0.033 0.000 0.800 76 E CB -0.028 29.692 29.700 0.035 0.000 0.746 76 E HN 0.150 nan 8.360 nan 0.000 0.452 77 V N 1.636 121.581 119.914 0.053 0.000 2.255 77 V HA -0.301 3.819 4.120 0.000 0.000 0.247 77 V C 2.396 178.556 176.094 0.109 0.000 1.051 77 V CA 2.019 64.375 62.300 0.094 0.000 1.018 77 V CB -0.827 31.032 31.823 0.061 0.000 0.641 77 V HN 0.320 nan 8.190 nan 0.000 0.445 78 A N 0.688 123.533 122.820 0.043 0.000 1.969 78 A HA -0.185 4.135 4.320 0.000 0.000 0.218 78 A C 2.542 180.159 177.584 0.054 0.000 1.169 78 A CA 2.028 54.088 52.037 0.037 0.000 0.635 78 A CB -0.734 18.244 19.000 -0.036 0.000 0.810 78 A HN 0.707 nan 8.150 nan 0.000 0.445 79 S N 1.250 116.975 115.700 0.042 0.000 2.400 79 S HA -0.242 4.228 4.470 0.000 0.000 0.232 79 S C 1.901 176.530 174.600 0.048 0.000 1.025 79 S CA 1.231 59.453 58.200 0.036 0.000 0.993 79 S CB -0.623 62.593 63.200 0.027 0.000 0.808 79 S HN 0.759 nan 8.310 nan 0.000 0.478 80 R N 1.914 122.455 120.500 0.068 0.000 2.357 80 R HA 0.215 4.555 4.340 0.000 0.000 0.202 80 R C 1.098 177.439 176.300 0.068 0.000 1.047 80 R CA 0.678 56.816 56.100 0.065 0.000 1.034 80 R CB -1.024 29.319 30.300 0.072 0.000 0.875 80 R HN 0.741 nan 8.270 nan 0.000 0.473 81 I N 0.000 120.620 120.570 0.084 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.350 61.300 0.084 0.000 0.000 81 I CB 0.000 38.084 38.000 0.139 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000