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 3hqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLQKKIEEIA AKYKHSVVKK ccYDGACVNN DETcEQRAAR ISLGPRcIKA DATA SEQUENCE FTEccVVASQ LRANIS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 2.135 123.361 121.223 0.005 0.000 2.473 2 L HA 0.292 4.634 4.340 0.002 0.000 0.268 2 L C 1.749 178.622 176.870 0.005 0.000 1.215 2 L CA -0.241 54.601 54.840 0.004 0.000 0.823 2 L CB 0.400 42.461 42.059 0.003 0.000 1.099 2 L HN 1.067 nan 8.230 nan 0.000 0.483 3 Q N 0.917 120.719 119.800 0.005 0.000 2.167 3 Q HA -0.207 4.135 4.340 0.002 0.000 0.202 3 Q C 1.976 177.980 176.000 0.006 0.000 0.970 3 Q CA 1.476 57.283 55.803 0.006 0.000 0.855 3 Q CB -0.003 28.738 28.738 0.005 0.000 0.911 3 Q HN 0.514 nan 8.270 nan 0.000 0.438 4 K N 1.072 121.475 120.400 0.004 0.000 2.103 4 K HA -0.236 4.085 4.320 0.002 0.000 0.207 4 K C 1.942 178.543 176.600 0.002 0.000 1.048 4 K CA 1.489 57.777 56.287 0.002 0.000 0.930 4 K CB 0.082 32.582 32.500 0.001 0.000 0.716 4 K HN -0.147 nan 8.250 nan 0.000 0.444 5 K N 0.725 121.127 120.400 0.004 0.000 2.243 5 K HA 0.101 4.422 4.320 0.002 0.000 0.201 5 K C 1.710 178.316 176.600 0.010 0.000 1.051 5 K CA 0.810 57.099 56.287 0.004 0.000 0.970 5 K CB 0.024 32.527 32.500 0.005 0.000 0.755 5 K HN 0.207 nan 8.250 nan 0.000 0.465 6 I N 0.537 121.115 120.570 0.013 0.000 2.252 6 I HA -0.228 3.943 4.170 0.002 0.000 0.245 6 I C 1.853 177.983 176.117 0.022 0.000 1.102 6 I CA 1.366 62.679 61.300 0.021 0.000 1.385 6 I CB -0.143 37.867 38.000 0.017 0.000 1.064 6 I HN 0.274 nan 8.210 nan 0.000 0.414 7 E N 0.402 120.610 120.200 0.014 0.000 2.150 7 E HA -0.246 4.105 4.350 0.002 0.000 0.193 7 E C 2.019 178.622 176.600 0.006 0.000 0.985 7 E CA 0.828 57.235 56.400 0.012 0.000 0.814 7 E CB 0.018 29.723 29.700 0.008 0.000 0.752 7 E HN 0.405 nan 8.360 nan 0.000 0.466 8 E N 0.635 120.835 120.200 -0.001 0.000 2.085 8 E HA -0.203 4.148 4.350 0.002 0.000 0.194 8 E C 1.970 178.551 176.600 -0.030 0.000 0.994 8 E CA 0.943 57.332 56.400 -0.017 0.000 0.801 8 E CB 0.042 29.731 29.700 -0.017 0.000 0.743 8 E HN 0.237 nan 8.360 nan 0.000 0.453 9 I N 0.358 120.928 120.570 0.000 0.000 2.252 9 I HA -0.220 3.951 4.170 0.002 0.000 0.245 9 I C 2.488 178.652 176.117 0.079 0.000 1.102 9 I CA 0.855 62.172 61.300 0.028 0.000 1.385 9 I CB -0.280 37.777 38.000 0.095 0.000 1.064 9 I HN 0.156 nan 8.210 nan 0.000 0.414 10 A N 0.791 123.663 122.820 0.086 0.000 1.933 10 A HA -0.156 4.166 4.320 0.002 0.000 0.218 10 A C 2.532 180.150 177.584 0.057 0.000 1.175 10 A CA 1.810 53.911 52.037 0.106 0.000 0.628 10 A CB -0.756 18.279 19.000 0.058 0.000 0.814 10 A HN 0.430 nan 8.150 nan 0.000 0.444 11 A N -0.050 122.772 122.820 0.003 0.000 1.877 11 A HA -0.182 4.140 4.320 0.002 0.000 0.216 11 A C 2.140 179.683 177.584 -0.068 0.000 1.186 11 A CA 1.956 53.982 52.037 -0.018 0.000 0.620 11 A CB -0.506 18.482 19.000 -0.020 0.000 0.822 11 A HN 0.535 nan 8.150 nan 0.000 0.443 12 K N -1.704 118.596 120.400 -0.167 0.000 2.211 12 K HA -0.201 4.120 4.320 0.002 0.000 0.204 12 K C 1.342 177.699 176.600 -0.406 0.000 1.047 12 K CA 1.755 57.847 56.287 -0.325 0.000 0.935 12 K CB -0.260 31.945 32.500 -0.490 0.000 0.728 12 K HN 0.577 nan 8.250 nan 0.000 0.452 13 Y N 0.718 121.007 120.300 -0.019 0.000 2.510 13 Y HA 0.160 4.711 4.550 0.002 0.000 0.273 13 Y C 0.275 176.141 175.900 -0.056 0.000 1.119 13 Y CA 0.158 58.241 58.100 -0.029 0.000 1.286 13 Y CB 0.297 38.738 38.460 -0.031 0.000 1.061 13 Y HN -0.194 nan 8.280 nan 0.000 0.542 14 K N 1.457 121.875 120.400 0.029 0.000 2.383 14 K HA 0.002 4.323 4.320 0.002 0.000 0.286 14 K C -0.323 176.251 176.600 -0.044 0.000 1.051 14 K CA 0.157 56.377 56.287 -0.112 0.000 0.974 14 K CB -0.031 32.411 32.500 -0.097 0.000 0.968 14 K HN 0.316 nan 8.250 nan 0.000 0.475 15 H N 0.645 119.744 119.070 0.048 0.000 2.741 15 H HA -0.162 4.396 4.556 0.003 0.000 0.305 15 H C 0.674 176.025 175.328 0.039 0.000 1.169 15 H CA 0.802 56.874 56.048 0.039 0.000 1.144 15 H CB -1.942 27.837 29.762 0.029 0.000 1.397 15 H HN 0.717 nan 8.280 nan 0.000 0.409 16 S N -0.905 114.865 115.700 0.115 0.000 2.400 16 S HA -0.111 4.360 4.470 0.002 0.000 0.232 16 S C 2.304 176.958 174.600 0.090 0.000 1.025 16 S CA 1.176 59.427 58.200 0.085 0.000 0.993 16 S CB -0.146 63.105 63.200 0.086 0.000 0.808 16 S HN 0.268 nan 8.310 nan 0.000 0.478 17 V N 1.842 121.816 119.914 0.100 0.000 2.270 17 V HA -0.150 3.972 4.120 0.002 0.000 0.245 17 V C 2.509 178.664 176.094 0.102 0.000 1.043 17 V CA 1.549 63.905 62.300 0.093 0.000 1.014 17 V CB -0.874 31.000 31.823 0.085 0.000 0.645 17 V HN 0.391 nan 8.190 nan 0.000 0.447 18 V N -0.119 119.860 119.914 0.108 0.000 2.324 18 V HA -0.353 3.768 4.120 0.002 0.000 0.250 18 V C 2.439 178.588 176.094 0.090 0.000 1.060 18 V CA 2.311 64.665 62.300 0.091 0.000 1.042 18 V CB -0.828 31.036 31.823 0.068 0.000 0.650 18 V HN 0.552 nan 8.190 nan 0.000 0.450 19 K N -0.195 120.260 120.400 0.092 0.000 1.991 19 K HA -0.189 4.132 4.320 0.002 0.000 0.212 19 K C 2.331 178.991 176.600 0.100 0.000 1.049 19 K CA 1.458 57.792 56.287 0.078 0.000 0.932 19 K CB -0.262 32.269 32.500 0.052 0.000 0.717 19 K HN 0.294 nan 8.250 nan 0.000 0.441 20 K N 0.419 120.877 120.400 0.097 0.000 2.103 20 K HA -0.056 4.266 4.320 0.002 0.000 0.204 20 K C 2.276 178.998 176.600 0.202 0.000 1.052 20 K CA 1.056 57.420 56.287 0.129 0.000 0.945 20 K CB -0.357 32.200 32.500 0.094 0.000 0.722 20 K HN 0.238 nan 8.250 nan 0.000 0.443 21 c N 0.333 119.041 118.600 0.180 0.000 2.486 21 c HA -0.056 4.515 4.570 0.002 0.000 0.279 21 c C 3.031 177.255 174.090 0.223 0.000 1.302 21 c CA 0.011 56.487 56.329 0.245 0.000 1.720 21 c CB -0.953 41.681 42.510 0.206 0.000 2.030 21 c HN 0.622 nan 8.230 nan 0.000 0.490 22 c N 0.183 118.866 118.600 0.137 0.000 2.413 22 c HA -0.206 4.365 4.570 0.002 0.000 0.277 22 c C 2.625 176.729 174.090 0.022 0.000 1.228 22 c CA 1.636 57.997 56.329 0.053 0.000 1.731 22 c CB -1.664 40.877 42.510 0.052 0.000 2.042 22 c HN 0.690 nan 8.230 nan 0.000 0.468 23 Y N 1.825 122.118 120.300 -0.012 0.000 2.114 23 Y HA -0.202 4.349 4.550 0.003 0.000 0.282 23 Y C 2.193 178.074 175.900 -0.030 0.000 1.165 23 Y CA 2.514 60.602 58.100 -0.020 0.000 1.148 23 Y CB -0.503 37.959 38.460 0.003 0.000 0.972 23 Y HN 0.395 nan 8.280 nan 0.000 0.504 24 D N -0.458 119.995 120.400 0.088 0.000 2.097 24 D HA -0.150 4.492 4.640 0.002 0.000 0.195 24 D C 2.362 178.530 176.300 -0.220 0.000 0.989 24 D CA 1.559 55.599 54.000 0.067 0.000 0.827 24 D CB -0.962 40.056 40.800 0.364 0.000 0.966 24 D HN 0.539 nan 8.370 nan 0.000 0.456 25 G N 0.593 109.028 108.800 -0.609 0.000 2.432 25 G HA2 -0.166 3.796 3.960 0.002 0.000 0.219 25 G HA3 -0.166 3.796 3.960 0.002 0.000 0.219 25 G C 1.613 176.116 174.900 -0.662 0.000 1.135 25 G CA 1.036 45.302 45.100 -1.389 0.000 0.767 25 G HN 0.396 nan 8.290 nan 0.000 0.550 26 A N -0.778 121.782 122.820 -0.433 0.000 2.119 26 A HA 0.208 4.529 4.320 0.002 0.000 0.216 26 A C 1.214 178.606 177.584 -0.319 0.000 1.152 26 A CA 0.258 52.100 52.037 -0.324 0.000 0.708 26 A CB -0.411 18.439 19.000 -0.251 0.000 0.805 26 A HN 0.333 nan 8.150 nan 0.000 0.460 27 C N 0.828 119.901 119.300 -0.379 0.000 2.585 27 C HA 0.417 4.879 4.460 0.002 0.000 0.406 27 C C 0.910 175.796 174.990 -0.173 0.000 1.312 27 C CA -0.952 57.890 59.018 -0.293 0.000 1.924 27 C CB -0.106 27.434 27.740 -0.333 0.000 2.578 27 C HN 0.387 nan 8.230 nan 0.000 0.580 28 V N 4.699 124.539 119.914 -0.123 0.000 3.032 28 V HA 0.132 4.254 4.120 0.002 0.000 0.307 28 V C 0.515 176.580 176.094 -0.048 0.000 1.097 28 V CA 0.484 62.737 62.300 -0.079 0.000 1.191 28 V CB 0.345 32.134 31.823 -0.057 0.000 0.964 28 V HN 0.936 nan 8.190 nan 0.000 0.494 29 N N 2.286 120.967 118.700 -0.031 0.000 3.111 29 N HA 0.102 4.844 4.740 0.002 0.000 0.200 29 N C 0.408 175.916 175.510 -0.003 0.000 1.464 29 N CA -0.307 52.739 53.050 -0.006 0.000 0.758 29 N CB 0.380 38.878 38.487 0.018 0.000 1.548 29 N HN 0.609 nan 8.380 nan 0.000 0.595 30 N N 0.772 119.468 118.700 -0.008 0.000 2.272 30 N HA -0.127 4.614 4.740 0.002 0.000 0.185 30 N C 0.525 176.036 175.510 0.001 0.000 1.014 30 N CA 0.992 54.038 53.050 -0.006 0.000 0.870 30 N CB 0.268 38.750 38.487 -0.008 0.000 0.975 30 N HN 0.542 nan 8.380 nan 0.000 0.433 31 D N 0.902 121.305 120.400 0.005 0.000 2.149 31 D HA -0.077 4.565 4.640 0.002 0.000 0.198 31 D C 0.274 176.582 176.300 0.013 0.000 0.990 31 D CA 1.271 55.276 54.000 0.009 0.000 0.839 31 D CB 0.130 40.937 40.800 0.011 0.000 0.948 31 D HN 0.458 nan 8.370 nan 0.000 0.460 32 E N -0.420 119.791 120.200 0.019 0.000 2.288 32 E HA 0.321 4.672 4.350 0.002 0.000 0.268 32 E C -0.268 176.350 176.600 0.030 0.000 0.885 32 E CA -0.603 55.814 56.400 0.027 0.000 0.767 32 E CB 2.065 31.789 29.700 0.041 0.000 1.220 32 E HN -0.032 nan 8.360 nan 0.000 0.427 33 T N -2.145 112.428 114.554 0.032 0.000 2.828 33 T HA 0.074 4.426 4.350 0.002 0.000 0.290 33 T C 1.260 175.998 174.700 0.063 0.000 1.019 33 T CA -0.715 61.405 62.100 0.033 0.000 1.031 33 T CB 0.749 69.633 68.868 0.026 0.000 1.001 33 T HN 0.630 nan 8.240 nan 0.000 0.531 34 c N 1.306 119.940 118.600 0.058 0.000 2.398 34 c HA -0.073 4.499 4.570 0.002 0.000 0.276 34 c C 2.800 176.988 174.090 0.162 0.000 1.222 34 c CA 1.042 57.436 56.329 0.109 0.000 1.746 34 c CB -1.493 41.043 42.510 0.044 0.000 2.039 34 c HN 1.032 nan 8.230 nan 0.000 0.470 35 E N 0.564 120.819 120.200 0.093 0.000 2.077 35 E HA -0.220 4.132 4.350 0.002 0.000 0.193 35 E C 2.184 178.819 176.600 0.058 0.000 0.989 35 E CA 1.265 57.709 56.400 0.072 0.000 0.800 35 E CB -0.322 29.404 29.700 0.043 0.000 0.746 35 E HN 0.668 nan 8.360 nan 0.000 0.452 36 Q N 0.197 120.029 119.800 0.053 0.000 2.050 36 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 36 Q C 2.234 178.254 176.000 0.033 0.000 0.980 36 Q CA 1.458 57.282 55.803 0.035 0.000 0.840 36 Q CB -0.115 28.641 28.738 0.031 0.000 0.898 36 Q HN 0.179 nan 8.270 nan 0.000 0.424 37 R N 0.244 120.795 120.500 0.085 0.000 2.075 37 R HA -0.055 4.286 4.340 0.002 0.000 0.232 37 R C 2.290 178.522 176.300 -0.114 0.000 1.126 37 R CA 1.154 57.301 56.100 0.077 0.000 0.963 37 R CB -0.404 30.080 30.300 0.306 0.000 0.858 37 R HN 0.194 nan 8.270 nan 0.000 0.435 38 A N 1.413 124.209 122.820 -0.041 0.000 1.972 38 A HA -0.090 4.232 4.320 0.002 0.000 0.219 38 A C 2.381 179.865 177.584 -0.168 0.000 1.169 38 A CA 1.545 53.452 52.037 -0.217 0.000 0.635 38 A CB -0.640 18.392 19.000 0.054 0.000 0.810 38 A HN 0.389 nan 8.150 nan 0.000 0.446 39 A N 0.163 122.936 122.820 -0.079 0.000 1.940 39 A HA -0.205 4.117 4.320 0.002 0.000 0.219 39 A C 2.188 179.723 177.584 -0.082 0.000 1.176 39 A CA 1.643 53.644 52.037 -0.059 0.000 0.631 39 A CB -0.437 18.546 19.000 -0.029 0.000 0.814 39 A HN 0.587 nan 8.150 nan 0.000 0.446 40 R N -0.801 119.635 120.500 -0.106 0.000 2.236 40 R HA 0.188 4.530 4.340 0.002 0.000 0.208 40 R C -0.087 176.135 176.300 -0.129 0.000 1.036 40 R CA 0.023 56.063 56.100 -0.099 0.000 1.001 40 R CB -0.347 29.901 30.300 -0.087 0.000 0.896 40 R HN 0.470 nan 8.270 nan 0.000 0.464 41 I N 1.694 122.143 120.570 -0.201 0.000 2.683 41 I HA -0.127 4.044 4.170 0.002 0.000 0.286 41 I C 1.044 177.095 176.117 -0.110 0.000 1.175 41 I CA 0.540 61.721 61.300 -0.198 0.000 1.429 41 I CB 1.123 38.944 38.000 -0.298 0.000 1.371 41 I HN 0.127 nan 8.210 nan 0.000 0.569 42 S N 5.566 121.218 115.700 -0.079 0.000 2.559 42 S HA 0.356 4.828 4.470 0.002 0.000 0.226 42 S C 0.351 174.932 174.600 -0.033 0.000 1.000 42 S CA -0.589 57.582 58.200 -0.047 0.000 0.948 42 S CB -0.183 62.995 63.200 -0.035 0.000 0.870 42 S HN 0.410 nan 8.310 nan 0.000 0.497 43 L N 1.142 122.344 121.223 -0.036 0.000 2.543 43 L HA 0.599 4.940 4.340 0.002 0.000 0.231 43 L C 1.461 178.324 176.870 -0.012 0.000 1.194 43 L CA -0.762 54.069 54.840 -0.015 0.000 0.823 43 L CB -0.373 41.684 42.059 -0.004 0.000 1.374 43 L HN 0.294 nan 8.230 nan 0.000 0.507 44 G N -0.849 107.953 108.800 0.003 0.000 2.611 44 G HA2 0.207 4.168 3.960 0.002 0.000 0.273 44 G HA3 0.207 4.168 3.960 0.002 0.000 0.273 44 G C -1.981 172.926 174.900 0.011 0.000 1.305 44 G CA -0.714 44.390 45.100 0.007 0.000 1.010 44 G HN 0.432 nan 8.290 nan 0.000 0.509 45 P HA -0.070 nan 4.420 nan 0.000 0.215 45 P C 2.015 179.334 177.300 0.032 0.000 1.153 45 P CA 0.937 64.049 63.100 0.019 0.000 0.853 45 P CB 0.094 31.805 31.700 0.018 0.000 0.788 46 R N -1.004 119.518 120.500 0.037 0.000 2.103 46 R HA -0.201 4.141 4.340 0.002 0.000 0.242 46 R C 2.447 178.784 176.300 0.062 0.000 1.142 46 R CA 1.814 57.944 56.100 0.050 0.000 0.960 46 R CB -1.292 29.041 30.300 0.056 0.000 0.858 46 R HN 0.258 nan 8.270 nan 0.000 0.439 47 c N 0.287 118.923 118.600 0.059 0.000 2.453 47 c HA -0.043 4.528 4.570 0.002 0.000 0.277 47 c C 2.504 176.652 174.090 0.097 0.000 1.262 47 c CA 0.548 56.923 56.329 0.076 0.000 1.718 47 c CB -0.853 41.686 42.510 0.048 0.000 2.031 47 c HN 0.464 nan 8.230 nan 0.000 0.480 48 I N 0.772 121.374 120.570 0.053 0.000 2.226 48 I HA -0.199 3.972 4.170 0.002 0.000 0.245 48 I C 2.675 178.862 176.117 0.116 0.000 1.100 48 I CA 1.723 63.055 61.300 0.053 0.000 1.374 48 I CB -0.481 37.525 38.000 0.009 0.000 1.057 48 I HN 0.380 nan 8.210 nan 0.000 0.413 49 K N 0.836 121.287 120.400 0.085 0.000 2.026 49 K HA -0.137 4.184 4.320 0.002 0.000 0.208 49 K C 2.299 178.954 176.600 0.091 0.000 1.048 49 K CA 1.557 57.891 56.287 0.078 0.000 0.929 49 K CB -0.306 32.225 32.500 0.051 0.000 0.713 49 K HN 0.304 nan 8.250 nan 0.000 0.439 50 A N 1.066 123.945 122.820 0.098 0.000 1.902 50 A HA -0.180 4.141 4.320 0.002 0.000 0.217 50 A C 2.015 179.666 177.584 0.113 0.000 1.181 50 A CA 1.210 53.300 52.037 0.088 0.000 0.623 50 A CB -0.736 18.316 19.000 0.088 0.000 0.818 50 A HN 0.378 nan 8.150 nan 0.000 0.443 51 F N 1.234 121.192 119.950 0.014 0.000 2.134 51 F HA -0.173 4.354 4.527 0.000 0.000 0.299 51 F C 2.443 178.242 175.800 -0.002 0.000 1.097 51 F CA 2.313 60.318 58.000 0.009 0.000 1.264 51 F CB -0.352 38.655 39.000 0.011 0.000 1.001 51 F HN 0.212 nan 8.300 nan 0.000 0.479 52 T N -0.289 114.410 114.554 0.242 0.000 2.732 52 T HA -0.195 4.157 4.350 0.002 0.000 0.261 52 T C 1.790 176.496 174.700 0.010 0.000 1.040 52 T CA 1.398 63.586 62.100 0.146 0.000 1.145 52 T CB -0.406 68.553 68.868 0.152 0.000 0.866 52 T HN 0.430 nan 8.240 nan 0.000 0.427 53 E N 0.106 120.316 120.200 0.016 0.000 2.070 53 E HA -0.195 4.157 4.350 0.002 0.000 0.197 53 E C 2.255 178.821 176.600 -0.057 0.000 1.004 53 E CA 1.558 57.950 56.400 -0.014 0.000 0.805 53 E CB -0.249 29.450 29.700 -0.002 0.000 0.744 53 E HN 0.447 nan 8.360 nan 0.000 0.451 54 c N 0.249 118.797 118.600 -0.087 0.000 2.446 54 c HA -0.122 4.450 4.570 0.002 0.000 0.277 54 c C 3.033 177.009 174.090 -0.191 0.000 1.275 54 c CA 0.625 56.876 56.329 -0.129 0.000 1.727 54 c CB -1.157 41.273 42.510 -0.134 0.000 2.010 54 c HN 0.728 nan 8.230 nan 0.000 0.486 55 c N 0.356 118.783 118.600 -0.287 0.000 2.413 55 c HA -0.090 4.482 4.570 0.002 0.000 0.276 55 c C 2.797 176.797 174.090 -0.150 0.000 1.236 55 c CA 1.724 57.880 56.329 -0.289 0.000 1.735 55 c CB -1.232 41.041 42.510 -0.396 0.000 2.031 55 c HN 0.484 nan 8.230 nan 0.000 0.474 56 V N 0.554 120.408 119.914 -0.100 0.000 2.295 56 V HA -0.169 3.952 4.120 0.002 0.000 0.246 56 V C 2.508 178.569 176.094 -0.056 0.000 1.049 56 V CA 2.322 64.588 62.300 -0.057 0.000 1.024 56 V CB -0.669 31.136 31.823 -0.030 0.000 0.648 56 V HN 0.519 nan 8.190 nan 0.000 0.447 57 V N 0.300 120.179 119.914 -0.059 0.000 2.343 57 V HA -0.234 3.888 4.120 0.002 0.000 0.247 57 V C 2.681 178.741 176.094 -0.057 0.000 1.051 57 V CA 1.951 64.221 62.300 -0.050 0.000 1.036 57 V CB -1.146 30.650 31.823 -0.045 0.000 0.654 57 V HN 0.557 nan 8.190 nan 0.000 0.451 58 A N -0.514 122.259 122.820 -0.079 0.000 1.933 58 A HA -0.187 4.135 4.320 0.002 0.000 0.218 58 A C 2.485 180.026 177.584 -0.071 0.000 1.175 58 A CA 2.112 54.099 52.037 -0.082 0.000 0.628 58 A CB -0.602 18.329 19.000 -0.116 0.000 0.814 58 A HN 0.497 nan 8.150 nan 0.000 0.444 59 S N -0.268 115.389 115.700 -0.071 0.000 2.368 59 S HA -0.168 4.304 4.470 0.002 0.000 0.225 59 S C 2.161 176.737 174.600 -0.040 0.000 1.030 59 S CA 1.308 59.475 58.200 -0.055 0.000 0.999 59 S CB -0.307 62.863 63.200 -0.051 0.000 0.844 59 S HN 0.631 nan 8.310 nan 0.000 0.459 60 Q N 0.847 120.625 119.800 -0.036 0.000 2.061 60 Q HA -0.099 4.242 4.340 0.002 0.000 0.204 60 Q C 2.320 178.304 176.000 -0.027 0.000 0.984 60 Q CA 1.078 56.864 55.803 -0.028 0.000 0.846 60 Q CB -0.683 28.040 28.738 -0.025 0.000 0.902 60 Q HN 0.490 nan 8.270 nan 0.000 0.421 61 L N 0.321 121.525 121.223 -0.031 0.000 1.990 61 L HA -0.248 4.094 4.340 0.002 0.000 0.213 61 L C 2.680 179.534 176.870 -0.027 0.000 1.072 61 L CA 1.542 56.365 54.840 -0.029 0.000 0.755 61 L CB -0.401 41.639 42.059 -0.033 0.000 0.889 61 L HN 0.211 nan 8.230 nan 0.000 0.432 62 R N -0.689 119.791 120.500 -0.032 0.000 2.148 62 R HA -0.103 4.238 4.340 0.002 0.000 0.227 62 R C 2.261 178.547 176.300 -0.023 0.000 1.103 62 R CA 1.041 57.123 56.100 -0.029 0.000 0.983 62 R CB -0.288 29.991 30.300 -0.035 0.000 0.874 62 R HN 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66 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 66 S HN 0.000 nan 8.310 nan 0.000 0.517