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 2xux_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.626 177.584 0.069 0.000 1.274 2 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 2 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 3 H N 0.067 119.137 119.070 0.000 0.000 2.667 3 H HA 0.449 5.005 4.556 0.000 0.000 0.353 3 H C -0.655 174.674 175.328 0.000 0.000 1.072 3 H CA -0.664 55.384 56.048 0.000 0.000 1.214 3 H CB 1.959 31.721 29.762 0.000 0.000 1.600 3 H HN 0.248 nan 8.280 nan 0.000 0.527 4 K N 4.161 124.628 120.400 0.112 0.000 2.389 4 K HA 0.210 4.530 4.320 0.000 0.000 0.261 4 K C -0.358 176.249 176.600 0.012 0.000 1.014 4 K CA -0.780 55.535 56.287 0.048 0.000 0.920 4 K CB 0.575 33.094 32.500 0.031 0.000 1.149 4 K HN 0.433 nan 8.250 nan 0.000 0.444 5 K N 1.457 121.865 120.400 0.014 0.000 2.188 5 K HA 0.072 4.392 4.320 0.000 0.000 0.246 5 K C 0.439 177.034 176.600 -0.009 0.000 1.026 5 K CA -0.037 56.247 56.287 -0.006 0.000 0.871 5 K CB 0.510 33.012 32.500 0.003 0.000 1.042 5 K HN 0.838 nan 8.250 nan 0.000 0.509 6 G N 1.406 110.198 108.800 -0.014 0.000 2.364 6 G HA2 0.369 4.330 3.960 0.000 0.000 0.267 6 G HA3 0.369 4.330 3.960 0.000 0.000 0.267 6 G C 0.060 174.957 174.900 -0.005 0.000 1.233 6 G CA -0.449 44.644 45.100 -0.011 0.000 0.885 6 G HN 0.333 nan 8.290 nan 0.000 0.490 7 L N 1.771 122.992 121.223 -0.003 0.000 2.416 7 L HA 0.747 5.087 4.340 0.000 0.000 0.263 7 L C 1.238 178.107 176.870 -0.002 0.000 1.065 7 L CA -1.028 53.812 54.840 -0.001 0.000 0.798 7 L CB 0.958 43.017 42.059 0.000 0.000 1.267 7 L HN 0.584 nan 8.230 nan 0.000 0.467 8 G N -0.733 108.067 108.800 -0.001 0.000 2.583 8 G HA2 0.518 4.478 3.960 0.000 0.000 0.280 8 G HA3 0.518 4.478 3.960 0.000 0.000 0.280 8 G C -0.974 173.926 174.900 -0.001 0.000 1.376 8 G CA -0.275 44.824 45.100 -0.001 0.000 1.043 8 G HN 0.499 nan 8.290 nan 0.000 0.538 9 S N -2.621 113.078 115.700 -0.001 0.000 2.704 9 S HA 0.833 5.304 4.470 0.000 0.000 0.296 9 S C -0.580 174.020 174.600 -0.000 0.000 1.138 9 S CA -0.504 57.695 58.200 -0.001 0.000 0.875 9 S CB 1.785 64.985 63.200 -0.001 0.000 1.151 9 S HN 0.747 nan 8.310 nan 0.000 0.500 10 T N 1.438 115.992 114.554 -0.000 0.000 2.883 10 T HA 0.550 4.900 4.350 0.000 0.000 0.296 10 T C -0.778 173.922 174.700 -0.000 0.000 1.117 10 T CA -0.838 61.262 62.100 -0.000 0.000 1.006 10 T CB 1.419 70.287 68.868 0.000 0.000 1.191 10 T HN 0.590 nan 8.240 nan 0.000 0.508 11 R N 0.651 121.151 120.500 -0.000 0.000 2.734 11 R HA 0.358 4.699 4.340 0.000 0.000 0.395 11 R C 0.000 176.300 176.300 0.000 0.000 1.096 11 R CA -0.208 55.892 56.100 -0.000 0.000 1.071 11 R CB -0.139 30.161 30.300 -0.000 0.000 1.348 11 R HN 0.564 nan 8.270 nan 0.000 0.600 12 N N -0.500 118.200 118.700 0.000 0.000 2.143 12 N HA 0.020 4.761 4.740 0.000 0.000 0.222 12 N C 0.973 176.483 175.510 0.001 0.000 1.264 12 N CA -0.223 52.828 53.050 0.000 0.000 0.897 12 N CB 1.357 39.844 38.487 0.000 0.000 1.092 12 N HN 0.209 nan 8.380 nan 0.000 0.516 13 G N 1.216 110.016 108.800 0.001 0.000 3.302 13 G HA2 -0.027 3.934 3.960 0.000 0.000 0.220 13 G HA3 -0.027 3.934 3.960 0.000 0.000 0.220 13 G C 0.164 175.065 174.900 0.001 0.000 1.297 13 G CA 0.157 45.258 45.100 0.001 0.000 1.213 13 G HN 0.182 nan 8.290 nan 0.000 0.508 14 R N -0.393 120.108 120.500 0.001 0.000 2.750 14 R HA 0.638 4.978 4.340 0.000 0.000 0.281 14 R C -1.685 174.615 176.300 0.001 0.000 0.972 14 R CA -0.853 55.247 56.100 0.001 0.000 0.912 14 R CB 2.113 32.414 30.300 0.001 0.000 1.187 14 R HN 0.122 nan 8.270 nan 0.000 0.464 15 D N -0.321 120.080 120.400 0.001 0.000 2.683 15 D HA 0.134 4.774 4.640 0.000 0.000 0.246 15 D C -1.464 174.837 176.300 0.002 0.000 1.238 15 D CA -0.273 53.728 54.000 0.001 0.000 0.759 15 D CB 2.475 43.276 40.800 0.002 0.000 1.349 15 D HN 0.306 nan 8.370 nan 0.000 0.426 16 S N 0.748 116.449 115.700 0.002 0.000 2.616 16 S HA 0.371 4.841 4.470 0.000 0.000 0.277 16 S C -0.321 174.281 174.600 0.003 0.000 1.234 16 S CA -0.377 57.824 58.200 0.002 0.000 1.028 16 S CB 1.170 64.371 63.200 0.002 0.000 0.988 16 S HN 0.380 nan 8.310 nan 0.000 0.522 17 Q N 2.324 122.125 119.800 0.003 0.000 2.274 17 Q HA 0.378 4.718 4.340 0.000 0.000 0.280 17 Q C -0.248 175.754 176.000 0.004 0.000 1.047 17 Q CA 0.237 56.043 55.803 0.004 0.000 0.907 17 Q CB 0.488 29.229 28.738 0.004 0.000 1.171 17 Q HN 0.725 nan 8.270 nan 0.000 0.381 18 A N 5.119 127.942 122.820 0.004 0.000 2.515 18 A HA 0.106 4.427 4.320 0.000 0.000 0.263 18 A C -0.128 177.459 177.584 0.005 0.000 1.096 18 A CA -0.026 52.014 52.037 0.004 0.000 0.769 18 A CB -0.198 18.805 19.000 0.005 0.000 1.040 18 A HN 0.701 nan 8.150 nan 0.000 0.505 19 K N 3.193 123.596 120.400 0.004 0.000 2.231 19 K HA 0.232 4.553 4.320 0.000 0.000 0.275 19 K C -0.333 176.270 176.600 0.005 0.000 1.105 19 K CA -0.521 55.769 56.287 0.005 0.000 0.931 19 K CB 0.069 32.572 32.500 0.005 0.000 1.296 19 K HN 0.648 nan 8.250 nan 0.000 0.446 20 R N 3.536 124.040 120.500 0.006 0.000 3.501 20 R HA -0.101 4.239 4.340 0.000 0.000 0.332 20 R C 0.034 176.335 176.300 0.003 0.000 0.776 20 R CA 0.498 56.601 56.100 0.006 0.000 1.007 20 R CB -0.567 29.737 30.300 0.007 0.000 0.929 20 R HN 0.494 nan 8.270 nan 0.000 0.372 21 L N 0.681 121.904 121.223 0.001 0.000 2.926 21 L HA 0.656 4.996 4.340 0.000 0.000 0.183 21 L C 1.218 178.081 176.870 -0.011 0.000 1.766 21 L CA -0.251 54.587 54.840 -0.004 0.000 2.062 21 L CB 0.096 42.153 42.059 -0.004 0.000 2.755 21 L HN 0.758 nan 8.230 nan 0.000 0.584 22 G N -0.815 107.977 108.800 -0.014 0.000 2.685 22 G HA2 -0.143 3.818 3.960 0.000 0.000 0.387 22 G HA3 -0.143 3.818 3.960 0.000 0.000 0.387 22 G C -1.081 173.762 174.900 -0.094 0.000 1.324 22 G CA -0.639 44.445 45.100 -0.026 0.000 0.878 22 G HN 0.392 nan 8.290 nan 0.000 0.527 23 V N 1.395 121.215 119.914 -0.157 0.000 2.385 23 V HA 0.395 4.516 4.120 0.000 0.000 0.269 23 V C 1.197 177.088 176.094 -0.339 0.000 1.043 23 V CA -0.254 61.855 62.300 -0.318 0.000 0.906 23 V CB 1.392 32.950 31.823 -0.442 0.000 0.995 23 V HN 0.691 nan 8.190 nan 0.000 0.467 24 K N 3.182 123.423 120.400 -0.264 0.000 2.365 24 K HA 0.215 4.535 4.320 0.000 0.000 0.197 24 K C 0.692 177.164 176.600 -0.213 0.000 1.042 24 K CA 0.429 56.603 56.287 -0.187 0.000 0.987 24 K CB 0.202 32.648 32.500 -0.090 0.000 0.779 24 K HN 0.475 nan 8.250 nan 0.000 0.484 25 R N -0.969 119.347 120.500 -0.308 0.000 2.906 25 R HA 0.473 4.813 4.340 0.000 0.000 0.258 25 R C -0.849 175.247 176.300 -0.340 0.000 1.156 25 R CA -0.778 55.213 56.100 -0.183 0.000 0.996 25 R CB 0.753 31.047 30.300 -0.010 0.000 1.259 25 R HN -0.139 nan 8.270 nan 0.000 0.462 26 Y N -0.817 119.506 120.300 0.037 0.000 2.689 26 Y HA 0.255 4.805 4.550 0.000 0.000 0.333 26 Y C -0.229 175.664 175.900 -0.012 0.000 1.208 26 Y CA -1.353 56.724 58.100 -0.040 0.000 1.055 26 Y CB 0.540 38.889 38.460 -0.185 0.000 1.304 26 Y HN 0.362 nan 8.280 nan 0.000 0.455 27 E N -0.084 120.178 120.200 0.103 0.000 2.422 27 E HA 0.422 4.772 4.350 0.000 0.000 0.260 27 E C 1.117 177.754 176.600 0.060 0.000 1.108 27 E CA 0.699 57.159 56.400 0.099 0.000 0.943 27 E CB 0.143 29.881 29.700 0.064 0.000 0.961 27 E HN 0.939 nan 8.360 nan 0.000 0.443 28 G N 0.438 109.269 108.800 0.052 0.000 2.175 28 G HA2 -0.294 3.667 3.960 0.000 0.000 0.244 28 G HA3 -0.294 3.667 3.960 0.000 0.000 0.244 28 G C -0.230 174.692 174.900 0.036 0.000 0.982 28 G CA 0.167 45.280 45.100 0.023 0.000 0.641 28 G HN 0.410 nan 8.290 nan 0.000 0.527 29 Q N 0.261 120.102 119.800 0.068 0.000 2.290 29 Q HA 0.544 4.884 4.340 0.000 0.000 0.269 29 Q C 0.127 176.171 176.000 0.073 0.000 1.016 29 Q CA -0.552 55.296 55.803 0.075 0.000 0.754 29 Q CB 2.991 31.799 28.738 0.117 0.000 1.247 29 Q HN 0.811 nan 8.270 nan 0.000 0.451 30 V N 0.761 120.708 119.914 0.055 0.000 2.732 30 V HA 0.732 4.853 4.120 0.000 0.000 0.297 30 V C 0.043 176.166 176.094 0.047 0.000 1.060 30 V CA -0.330 62.000 62.300 0.049 0.000 1.038 30 V CB 1.075 32.920 31.823 0.036 0.000 1.003 30 V HN 0.522 nan 8.190 nan 0.000 0.481 31 V N 2.200 122.142 119.914 0.045 0.000 3.130 31 V HA 0.750 4.870 4.120 0.000 0.000 0.310 31 V C -0.340 175.770 176.094 0.027 0.000 1.158 31 V CA -1.307 61.016 62.300 0.037 0.000 1.029 31 V CB 1.920 33.771 31.823 0.047 0.000 1.057 31 V HN 1.053 nan 8.190 nan 0.000 0.436 32 R N 0.966 121.474 120.500 0.015 0.000 2.668 32 R HA 0.806 5.146 4.340 0.000 0.000 0.279 32 R C 0.012 176.305 176.300 -0.011 0.000 0.976 32 R CA -0.296 55.805 56.100 0.002 0.000 0.978 32 R CB 1.910 32.207 30.300 -0.006 0.000 1.133 32 R HN 1.154 nan 8.270 nan 0.000 0.484 33 A N 0.982 123.788 122.820 -0.023 0.000 2.566 33 A HA 0.340 4.660 4.320 0.000 0.000 0.245 33 A C 1.224 178.747 177.584 -0.102 0.000 1.056 33 A CA 1.272 53.278 52.037 -0.053 0.000 0.757 33 A CB -0.603 18.364 19.000 -0.056 0.000 0.979 33 A HN 0.951 nan 8.150 nan 0.000 0.508 34 G N 2.462 111.157 108.800 -0.175 0.000 2.493 34 G HA2 -0.237 3.723 3.960 0.000 0.000 0.206 34 G HA3 -0.237 3.723 3.960 0.000 0.000 0.206 34 G C 0.256 175.087 174.900 -0.115 0.000 1.109 34 G CA 0.014 44.974 45.100 -0.233 0.000 0.689 34 G HN 0.997 nan 8.290 nan 0.000 0.516 35 N N 2.258 120.937 118.700 -0.036 0.000 2.034 35 N HA 0.231 4.971 4.740 0.000 0.000 0.293 35 N C 0.757 176.306 175.510 0.065 0.000 1.336 35 N CA 1.236 54.294 53.050 0.014 0.000 0.819 35 N CB -0.026 38.475 38.487 0.022 0.000 1.071 35 N HN 0.967 nan 8.380 nan 0.000 0.495 36 I N -0.149 120.467 120.570 0.076 0.000 2.496 36 I HA 0.077 4.248 4.170 0.000 0.000 0.285 36 I C 0.669 176.811 176.117 0.043 0.000 1.080 36 I CA -0.464 60.904 61.300 0.114 0.000 1.404 36 I CB 0.618 38.676 38.000 0.097 0.000 1.403 36 I HN 0.414 nan 8.210 nan 0.000 0.539 37 L N 6.049 127.290 121.223 0.029 0.000 2.102 37 L HA 0.231 4.572 4.340 0.000 0.000 0.202 37 L C 0.428 177.221 176.870 -0.128 0.000 1.076 37 L CA 0.516 55.325 54.840 -0.052 0.000 0.761 37 L CB -0.472 41.547 42.059 -0.067 0.000 0.921 37 L HN 0.515 nan 8.230 nan 0.000 0.444 38 V N -0.292 119.548 119.914 -0.123 0.000 2.789 38 V HA 0.427 4.547 4.120 0.000 0.000 0.311 38 V C -0.234 175.816 176.094 -0.072 0.000 1.073 38 V CA -0.728 61.482 62.300 -0.150 0.000 0.921 38 V CB 2.410 34.096 31.823 -0.229 0.000 1.009 38 V HN 0.133 nan 8.190 nan 0.000 0.426 39 R N 2.967 123.433 120.500 -0.057 0.000 3.472 39 R HA 0.265 4.605 4.340 0.000 0.000 0.322 39 R C 0.152 176.444 176.300 -0.013 0.000 1.330 39 R CA -0.239 55.850 56.100 -0.018 0.000 1.387 39 R CB 0.832 31.124 30.300 -0.013 0.000 1.446 39 R HN 0.938 nan 8.270 nan 0.000 0.628 40 Q N -1.080 118.714 119.800 -0.009 0.000 2.249 40 Q HA 0.342 4.682 4.340 0.000 0.000 0.226 40 Q C 0.502 176.466 176.000 -0.060 0.000 0.983 40 Q CA -0.651 55.142 55.803 -0.016 0.000 0.930 40 Q CB 1.604 30.351 28.738 0.015 0.000 1.193 40 Q HN -0.143 nan 8.270 nan 0.000 0.508 41 R N 1.069 121.490 120.500 -0.132 0.000 2.024 41 R HA 0.213 4.553 4.340 0.000 0.000 0.216 41 R C 1.308 177.276 176.300 -0.554 0.000 1.259 41 R CA 1.397 57.370 56.100 -0.212 0.000 1.001 41 R CB -1.012 29.203 30.300 -0.143 0.000 0.881 41 R HN 0.855 nan 8.270 nan 0.000 0.459 42 G N -1.446 107.041 108.800 -0.522 0.000 2.679 42 G HA2 -0.092 3.869 3.960 0.000 0.000 0.158 42 G HA3 -0.092 3.869 3.960 0.000 0.000 0.158 42 G C -0.281 174.052 174.900 -0.946 0.000 1.702 42 G CA 0.717 45.349 45.100 -0.780 0.000 1.041 42 G HN 0.357 nan 8.290 nan 0.000 0.507 43 T N -0.331 113.940 114.554 -0.472 0.000 3.416 43 T HA 0.309 4.659 4.350 0.000 0.000 0.245 43 T C 1.660 176.266 174.700 -0.157 0.000 1.081 43 T CA -0.261 61.722 62.100 -0.195 0.000 1.190 43 T CB -0.401 68.471 68.868 0.007 0.000 1.068 43 T HN 0.399 nan 8.240 nan 0.000 0.580 44 R N 0.509 120.920 120.500 -0.148 0.000 2.097 44 R HA -0.019 4.321 4.340 0.000 0.000 0.236 44 R C -0.214 175.876 176.300 -0.350 0.000 1.135 44 R CA 1.391 57.377 56.100 -0.189 0.000 0.934 44 R CB -0.018 30.262 30.300 -0.034 0.000 0.846 44 R HN 0.410 nan 8.270 nan 0.000 0.431 45 F N 1.568 121.410 119.950 -0.181 0.000 2.347 45 F HA 0.283 4.810 4.527 0.000 0.000 0.366 45 F C 0.014 175.634 175.800 -0.300 0.000 1.107 45 F CA -0.797 57.054 58.000 -0.248 0.000 1.058 45 F CB 1.195 40.020 39.000 -0.291 0.000 1.236 45 F HN -0.281 nan 8.300 nan 0.000 0.456 46 K N 3.962 124.169 120.400 -0.321 0.000 2.355 46 K HA 0.227 4.547 4.320 0.000 0.000 0.270 46 K C -2.572 173.713 176.600 -0.525 0.000 1.003 46 K CA -1.607 54.344 56.287 -0.560 0.000 0.957 46 K CB 0.198 32.023 32.500 -1.126 0.000 0.939 46 K HN 0.203 nan 8.250 nan 0.000 0.482 47 P HA -0.001 nan 4.420 nan 0.000 0.271 47 P C -0.217 177.102 177.300 0.032 0.000 1.220 47 P CA 0.092 63.101 63.100 -0.152 0.000 0.768 47 P CB 1.106 32.738 31.700 -0.112 0.000 0.848 48 G N 3.087 111.972 108.800 0.142 0.000 3.134 48 G HA2 0.306 4.266 3.960 0.000 0.000 0.158 48 G HA3 0.306 4.266 3.960 0.000 0.000 0.158 48 G C -0.828 174.298 174.900 0.377 0.000 1.334 48 G CA -0.693 44.685 45.100 0.463 0.000 1.001 48 G HN 0.332 nan 8.290 nan 0.000 0.600 49 K N 1.456 122.124 120.400 0.445 0.000 2.379 49 K HA 0.226 4.546 4.320 0.000 0.000 0.284 49 K C -0.307 176.387 176.600 0.157 0.000 1.044 49 K CA -0.071 56.327 56.287 0.185 0.000 0.974 49 K CB 0.383 32.927 32.500 0.074 0.000 0.962 49 K HN 0.431 nan 8.250 nan 0.000 0.474 50 N N 0.492 119.262 118.700 0.117 0.000 2.740 50 N HA -0.157 4.584 4.740 0.000 0.000 0.248 50 N C -1.294 174.297 175.510 0.135 0.000 1.062 50 N CA 0.683 53.800 53.050 0.113 0.000 0.704 50 N CB -1.046 37.499 38.487 0.097 0.000 0.968 50 N HN 0.259 nan 8.380 nan 0.000 0.547 51 V N -0.020 119.964 119.914 0.117 0.000 2.454 51 V HA 0.504 4.624 4.120 0.000 0.000 0.267 51 V C 0.979 177.062 176.094 -0.018 0.000 0.993 51 V CA -0.504 61.844 62.300 0.079 0.000 0.836 51 V CB 1.505 33.347 31.823 0.032 0.000 1.055 51 V HN 0.338 nan 8.190 nan 0.000 0.452 52 G N 2.825 111.605 108.800 -0.034 0.000 2.528 52 G HA2 0.714 4.674 3.960 0.000 0.000 0.289 52 G HA3 0.714 4.674 3.960 0.000 0.000 0.289 52 G C -0.792 173.614 174.900 -0.824 0.000 1.192 52 G CA -0.578 44.374 45.100 -0.247 0.000 0.921 52 G HN 0.540 nan 8.290 nan 0.000 0.512 53 M N 0.499 119.750 119.600 -0.581 0.000 2.393 53 M HA 0.598 5.078 4.480 0.000 0.000 0.299 53 M C 0.245 176.312 176.300 -0.388 0.000 1.103 53 M CA -0.455 54.528 55.300 -0.529 0.000 0.910 53 M CB 1.970 34.389 32.600 -0.302 0.000 1.659 53 M HN 0.705 nan 8.290 nan 0.000 0.445 54 G N 2.350 110.956 108.800 -0.323 0.000 2.671 54 G HA2 0.426 4.386 3.960 0.000 0.000 0.275 54 G HA3 0.426 4.386 3.960 0.000 0.000 0.275 54 G C 0.243 175.044 174.900 -0.165 0.000 1.368 54 G CA -0.545 44.466 45.100 -0.150 0.000 1.044 54 G HN 0.858 nan 8.290 nan 0.000 0.543 55 R N 0.012 120.451 120.500 -0.101 0.000 2.097 55 R HA -0.109 4.232 4.340 0.000 0.000 0.236 55 R C 1.232 177.451 176.300 -0.134 0.000 1.135 55 R CA 1.770 57.798 56.100 -0.121 0.000 0.934 55 R CB -0.267 30.004 30.300 -0.049 0.000 0.846 55 R HN 0.667 nan 8.270 nan 0.000 0.431 56 D N -0.035 120.358 120.400 -0.012 0.000 2.870 56 D HA -0.042 4.598 4.640 0.000 0.000 0.241 56 D C -0.231 176.226 176.300 0.262 0.000 1.234 56 D CA -0.229 53.849 54.000 0.130 0.000 0.844 56 D CB -0.705 40.159 40.800 0.106 0.000 1.051 56 D HN 0.193 nan 8.370 nan 0.000 0.469 57 F N -1.158 118.750 119.950 -0.069 0.000 3.021 57 F HA -0.271 4.256 4.527 0.000 0.000 0.294 57 F C 0.662 176.393 175.800 -0.116 0.000 0.761 57 F CA 0.875 58.818 58.000 -0.094 0.000 1.102 57 F CB -2.621 36.335 39.000 -0.073 0.000 1.380 57 F HN 0.000 nan 8.300 nan 0.000 0.387 58 T N 2.708 117.283 114.554 0.034 0.000 2.902 58 T HA 0.312 4.662 4.350 0.000 0.000 0.301 58 T C 0.549 175.158 174.700 -0.152 0.000 1.012 58 T CA -0.044 62.042 62.100 -0.022 0.000 1.151 58 T CB 0.558 69.431 68.868 0.007 0.000 0.946 58 T HN 0.121 nan 8.240 nan 0.000 0.542 59 L N 5.602 126.747 121.223 -0.129 0.000 2.264 59 L HA 0.572 4.912 4.340 0.000 0.000 0.289 59 L C -0.308 176.509 176.870 -0.088 0.000 1.044 59 L CA -0.789 53.931 54.840 -0.199 0.000 0.807 59 L CB 0.493 42.462 42.059 -0.151 0.000 1.192 59 L HN 0.628 nan 8.230 nan 0.000 0.425 60 F N 2.031 121.963 119.950 -0.030 0.000 2.691 60 F HA 0.883 5.410 4.527 0.000 0.000 0.334 60 F C -0.427 175.365 175.800 -0.013 0.000 1.107 60 F CA -2.158 55.828 58.000 -0.023 0.000 0.991 60 F CB 0.999 39.989 39.000 -0.016 0.000 1.400 60 F HN 0.314 nan 8.300 nan 0.000 0.503 61 A N 1.389 124.438 122.820 0.382 0.000 2.260 61 A HA 0.628 4.948 4.320 0.000 0.000 0.308 61 A C 0.191 177.846 177.584 0.118 0.000 1.254 61 A CA -0.640 51.522 52.037 0.209 0.000 0.874 61 A CB 0.070 19.130 19.000 0.099 0.000 1.153 61 A HN 0.905 nan 8.150 nan 0.000 0.527 62 L N 2.712 124.029 121.223 0.156 0.000 2.446 62 L HA 0.143 4.484 4.340 0.000 0.000 0.219 62 L C 0.591 177.474 176.870 0.022 0.000 1.116 62 L CA 0.509 55.397 54.840 0.080 0.000 0.844 62 L CB -0.416 41.733 42.059 0.149 0.000 0.970 62 L HN 0.686 nan 8.230 nan 0.000 0.457 63 V N -4.884 115.051 119.914 0.035 0.000 3.202 63 V HA 0.522 4.642 4.120 0.000 0.000 0.306 63 V C -1.723 174.386 176.094 0.024 0.000 1.283 63 V CA -1.103 61.211 62.300 0.024 0.000 1.065 63 V CB 2.250 34.094 31.823 0.036 0.000 1.079 63 V HN -0.137 nan 8.190 nan 0.000 0.448 64 D N 0.734 121.145 120.400 0.020 0.000 2.232 64 D HA 0.807 5.448 4.640 0.000 0.000 0.242 64 D C 0.415 176.734 176.300 0.031 0.000 1.093 64 D CA 1.241 55.253 54.000 0.021 0.000 0.845 64 D CB 1.397 42.204 40.800 0.013 0.000 1.124 64 D HN 1.271 nan 8.370 nan 0.000 0.467 65 G N 0.176 108.999 108.800 0.039 0.000 2.441 65 G HA2 0.352 4.313 3.960 0.000 0.000 0.225 65 G HA3 0.352 4.313 3.960 0.000 0.000 0.225 65 G C -1.728 173.206 174.900 0.057 0.000 1.200 65 G CA -0.574 44.554 45.100 0.046 0.000 0.947 65 G HN 0.390 nan 8.290 nan 0.000 0.484 66 V N 0.709 120.664 119.914 0.068 0.000 2.531 66 V HA 0.558 4.679 4.120 0.000 0.000 0.301 66 V C 0.522 176.681 176.094 0.109 0.000 1.034 66 V CA -0.740 61.608 62.300 0.080 0.000 0.865 66 V CB 1.387 33.252 31.823 0.070 0.000 0.995 66 V HN 0.743 nan 8.190 nan 0.000 0.424 67 V N 4.460 124.450 119.914 0.126 0.000 2.901 67 V HA 0.257 4.377 4.120 0.000 0.000 0.307 67 V C 0.279 176.505 176.094 0.220 0.000 1.084 67 V CA 0.332 62.736 62.300 0.173 0.000 1.184 67 V CB 0.728 32.662 31.823 0.186 0.000 0.941 67 V HN 1.139 nan 8.190 nan 0.000 0.493 68 E N 2.898 123.268 120.200 0.284 0.000 2.381 68 E HA 0.407 4.757 4.350 0.000 0.000 0.286 68 E C -2.042 174.791 176.600 0.389 0.000 0.960 68 E CA -0.808 55.800 56.400 0.346 0.000 0.793 68 E CB 1.193 31.041 29.700 0.245 0.000 1.225 68 E HN 0.249 nan 8.360 nan 0.000 0.420 69 F N 1.772 121.768 119.950 0.076 0.000 2.405 69 F HA 0.345 4.872 4.527 0.000 0.000 0.355 69 F C 0.263 176.116 175.800 0.088 0.000 1.121 69 F CA -0.481 57.568 58.000 0.081 0.000 1.112 69 F CB 1.841 40.922 39.000 0.135 0.000 1.126 69 F HN 0.506 nan 8.300 nan 0.000 0.481 70 Q N 3.539 123.431 119.800 0.154 0.000 2.401 70 Q HA 0.149 4.489 4.340 0.000 0.000 0.260 70 Q C -1.255 174.825 176.000 0.132 0.000 1.034 70 Q CA -0.636 55.261 55.803 0.157 0.000 0.737 70 Q CB 1.116 29.976 28.738 0.204 0.000 1.227 70 Q HN 0.590 nan 8.270 nan 0.000 0.488 71 D N 3.217 123.695 120.400 0.130 0.000 2.343 71 D HA 0.072 4.713 4.640 0.000 0.000 0.255 71 D C 0.047 176.387 176.300 0.067 0.000 1.187 71 D CA 0.135 54.191 54.000 0.093 0.000 0.875 71 D CB 0.818 41.667 40.800 0.083 0.000 1.136 71 D HN 0.571 nan 8.370 nan 0.000 0.469 72 R N 2.660 123.196 120.500 0.059 0.000 2.507 72 R HA 0.221 4.561 4.340 0.000 0.000 0.298 72 R C 1.417 177.730 176.300 0.022 0.000 0.999 72 R CA 0.125 56.236 56.100 0.019 0.000 1.082 72 R CB 0.261 30.535 30.300 -0.044 0.000 1.246 72 R HN 0.749 nan 8.270 nan 0.000 0.553 73 G N 2.116 110.932 108.800 0.026 0.000 2.685 73 G HA2 -0.402 3.558 3.960 0.000 0.000 0.329 73 G HA3 -0.402 3.558 3.960 0.000 0.000 0.329 73 G C 0.477 175.388 174.900 0.018 0.000 1.271 73 G CA 0.170 45.279 45.100 0.015 0.000 1.003 73 G HN 0.331 nan 8.290 nan 0.000 0.549 74 R N 0.733 121.240 120.500 0.012 0.000 2.479 74 R HA 0.125 4.465 4.340 0.000 0.000 0.212 74 R C 1.453 177.768 176.300 0.025 0.000 1.367 74 R CA 0.875 56.983 56.100 0.013 0.000 1.290 74 R CB -1.124 29.180 30.300 0.007 0.000 0.876 74 R HN 0.536 nan 8.270 nan 0.000 0.486 75 L N -2.279 118.972 121.223 0.046 0.000 3.689 75 L HA 0.213 4.553 4.340 0.000 0.000 0.344 75 L C 0.487 177.483 176.870 0.210 0.000 1.221 75 L CA 0.330 55.217 54.840 0.078 0.000 1.171 75 L CB 0.728 42.796 42.059 0.014 0.000 1.540 75 L HN 0.442 nan 8.230 nan 0.000 0.631 76 G N 1.215 110.119 108.800 0.174 0.000 2.422 76 G HA2 -0.116 3.844 3.960 0.000 0.000 0.607 76 G HA3 -0.116 3.844 3.960 0.000 0.000 0.607 76 G C -0.826 174.198 174.900 0.207 0.000 1.270 76 G CA -0.889 44.326 45.100 0.191 0.000 0.992 76 G HN 0.094 nan 8.290 nan 0.000 0.499 77 R N 0.387 120.931 120.500 0.072 0.000 2.402 77 R HA 0.436 4.776 4.340 0.000 0.000 0.290 77 R C -0.688 175.625 176.300 0.022 0.000 1.321 77 R CA -0.507 55.600 56.100 0.013 0.000 1.283 77 R CB 0.660 30.808 30.300 -0.254 0.000 1.111 77 R HN 0.427 nan 8.270 nan 0.000 0.578 78 Y N 0.402 120.627 120.300 -0.124 0.000 2.240 78 Y HA 0.337 4.887 4.550 0.001 0.000 0.341 78 Y C 0.778 176.468 175.900 -0.351 0.000 1.326 78 Y CA -0.708 57.273 58.100 -0.198 0.000 1.569 78 Y CB 0.885 39.235 38.460 -0.184 0.000 1.426 78 Y HN 0.025 nan 8.280 nan 0.000 0.587 79 V N 1.913 121.649 119.914 -0.296 0.000 2.577 79 V HA 0.221 4.341 4.120 0.000 0.000 0.294 79 V C -0.584 175.339 176.094 -0.286 0.000 1.052 79 V CA -0.891 61.170 62.300 -0.398 0.000 0.891 79 V CB 0.849 32.433 31.823 -0.399 0.000 1.017 79 V HN 0.755 nan 8.190 nan 0.000 0.436 80 H N 3.283 122.400 119.070 0.079 0.000 2.580 80 H HA 0.750 5.306 4.556 0.000 0.000 0.324 80 H C -0.639 174.739 175.328 0.083 0.000 1.436 80 H CA -0.853 55.246 56.048 0.085 0.000 1.464 80 H CB 2.013 31.829 29.762 0.090 0.000 1.752 80 H HN 0.335 nan 8.280 nan 0.000 0.726 81 V N 1.482 121.535 119.914 0.231 0.000 2.658 81 V HA 0.113 4.234 4.120 0.000 0.000 0.259 81 V C 0.227 176.396 176.094 0.124 0.000 0.933 81 V CA -0.665 61.726 62.300 0.152 0.000 0.871 81 V CB 0.930 32.825 31.823 0.120 0.000 1.062 81 V HN 0.581 nan 8.190 nan 0.000 0.479 82 R N 5.003 125.574 120.500 0.118 0.000 2.351 82 R HA 0.268 4.608 4.340 0.000 0.000 0.318 82 R C -2.525 173.812 176.300 0.062 0.000 1.055 82 R CA -1.213 54.935 56.100 0.079 0.000 0.968 82 R CB 0.916 31.261 30.300 0.074 0.000 0.974 82 R HN 0.307 nan 8.270 nan 0.000 0.439 83 P HA 0.044 nan 4.420 nan 0.000 0.275 83 P C -0.875 176.445 177.300 0.033 0.000 1.276 83 P CA -0.447 62.677 63.100 0.040 0.000 0.782 83 P CB 0.429 32.149 31.700 0.033 0.000 0.851 84 L N 1.767 123.010 121.223 0.033 0.000 2.593 84 L HA 0.297 4.637 4.340 0.000 0.000 0.287 84 L C 0.809 177.692 176.870 0.021 0.000 1.243 84 L CA 0.221 55.077 54.840 0.027 0.000 0.890 84 L CB -1.331 40.744 42.059 0.026 0.000 1.134 84 L HN 0.288 nan 8.230 nan 0.000 0.502 85 A N 0.000 122.831 122.820 0.018 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.045 52.037 0.014 0.000 0.836 85 A CB 0.000 19.007 19.000 0.012 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486