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 1tvx_1_D DATA FIRST_RESID 16 DATA SEQUENCE DSDLYAELRc LcIKTTSGIH PKNIQSLEVI GKGTHcNQVE VIATLKDGRK DATA SEQUENCE IcLDPDAPRI KKIVQKKLAG D 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 16 D HA 0.000 nan 4.640 nan 0.000 0.000 16 D C 0.000 176.302 176.300 0.003 0.000 0.000 16 D CA 0.000 54.000 54.000 0.000 0.000 0.000 16 D CB 0.000 40.799 40.800 -0.001 0.000 0.000 17 S N 2.180 117.885 115.700 0.008 0.000 3.339 17 S HA -0.170 4.314 4.470 0.024 0.000 0.320 17 S C -0.743 173.866 174.600 0.015 0.000 0.870 17 S CA 0.891 59.099 58.200 0.014 0.000 1.365 17 S CB -0.771 62.438 63.200 0.014 0.000 1.157 17 S HN 0.315 nan 8.310 nan 0.000 0.516 18 D N 1.377 121.787 120.400 0.016 0.000 2.283 18 D HA 0.506 5.161 4.640 0.024 0.000 0.248 18 D C 0.587 176.905 176.300 0.030 0.000 1.072 18 D CA -0.602 53.406 54.000 0.014 0.000 0.929 18 D CB 0.444 41.243 40.800 -0.001 0.000 1.182 18 D HN 0.147 nan 8.370 nan 0.000 0.433 19 L N 1.457 122.699 121.223 0.032 0.000 2.453 19 L HA 0.145 4.499 4.340 0.024 0.000 0.261 19 L C 0.009 176.921 176.870 0.070 0.000 1.179 19 L CA -0.405 54.470 54.840 0.059 0.000 0.813 19 L CB -0.247 41.842 42.059 0.050 0.000 1.110 19 L HN 0.380 nan 8.230 nan 0.000 0.466 20 Y N 2.511 122.815 120.300 0.006 0.000 2.620 20 Y HA 0.253 4.808 4.550 0.009 0.000 0.330 20 Y C 1.063 176.967 175.900 0.006 0.000 1.186 20 Y CA 0.504 58.607 58.100 0.005 0.000 1.467 20 Y CB 0.328 38.791 38.460 0.004 0.000 1.262 20 Y HN 0.785 nan 8.280 nan 0.000 0.550 21 A N 3.482 125.893 122.820 -0.682 0.000 2.847 21 A HA -0.317 4.017 4.320 0.024 0.000 0.263 21 A C 0.573 178.056 177.584 -0.168 0.000 1.391 21 A CA 1.033 52.809 52.037 -0.434 0.000 0.866 21 A CB -2.385 16.424 19.000 -0.318 0.000 1.057 21 A HN 0.839 nan 8.150 nan 0.000 0.673 22 E N -0.845 119.285 120.200 -0.117 0.000 2.392 22 E HA 0.406 4.771 4.350 0.024 0.000 0.264 22 E C -0.289 176.284 176.600 -0.046 0.000 1.024 22 E CA -0.477 55.894 56.400 -0.049 0.000 0.903 22 E CB 0.378 30.066 29.700 -0.020 0.000 0.963 22 E HN 0.807 nan 8.360 nan 0.000 0.432 23 L N 4.988 126.200 121.223 -0.018 0.000 2.305 23 L HA 0.379 4.733 4.340 0.024 0.000 0.284 23 L C -0.158 176.726 176.870 0.024 0.000 1.013 23 L CA -0.031 54.805 54.840 -0.007 0.000 0.819 23 L CB 0.998 43.054 42.059 -0.004 0.000 1.227 23 L HN 0.629 nan 8.230 nan 0.000 0.417 24 R N 2.414 122.926 120.500 0.020 0.000 2.328 24 R HA 0.505 4.860 4.340 0.024 0.000 0.114 24 R C -0.294 176.032 176.300 0.043 0.000 1.543 24 R CA -0.555 55.566 56.100 0.035 0.000 1.352 24 R CB -0.288 30.014 30.300 0.003 0.000 1.142 24 R HN 0.531 nan 8.270 nan 0.000 0.443 25 c N 2.312 120.919 118.600 0.012 0.000 2.653 25 c HA 0.071 4.655 4.570 0.024 0.000 0.421 25 c C 1.706 175.807 174.090 0.017 0.000 1.334 25 c CA -0.368 55.970 56.329 0.014 0.000 1.885 25 c CB -0.083 42.421 42.510 -0.010 0.000 2.645 25 c HN 0.430 nan 8.230 nan 0.000 0.601 26 L N 2.248 123.486 121.223 0.025 0.000 2.357 26 L HA 0.165 4.519 4.340 0.024 0.000 0.211 26 L C 0.921 177.797 176.870 0.010 0.000 1.075 26 L CA 1.037 55.888 54.840 0.017 0.000 0.830 26 L CB -0.520 41.552 42.059 0.023 0.000 0.996 26 L HN 0.712 nan 8.230 nan 0.000 0.467 27 c N 0.696 119.301 118.600 0.010 0.000 2.317 27 c HA 0.382 4.966 4.570 0.024 0.000 0.306 27 c C 1.813 175.904 174.090 0.001 0.000 1.087 27 c CA -0.796 55.536 56.329 0.005 0.000 1.529 27 c CB -0.058 42.456 42.510 0.008 0.000 1.880 27 c HN 0.206 nan 8.230 nan 0.000 0.417 28 I N 1.197 121.767 120.570 -0.001 0.000 2.703 28 I HA 0.090 4.274 4.170 0.024 0.000 0.259 28 I C 1.323 177.439 176.117 -0.002 0.000 1.151 28 I CA 1.006 62.304 61.300 -0.003 0.000 1.470 28 I CB -0.382 37.615 38.000 -0.005 0.000 1.112 28 I HN 0.535 nan 8.210 nan 0.000 0.437 29 K N 1.960 122.359 120.400 -0.001 0.000 2.183 29 K HA 0.324 4.658 4.320 0.024 0.000 0.274 29 K C -0.246 176.354 176.600 0.001 0.000 1.009 29 K CA -0.068 56.219 56.287 -0.000 0.000 0.888 29 K CB 1.234 33.734 32.500 -0.000 0.000 1.078 29 K HN 0.175 nan 8.250 nan 0.000 0.459 30 T N -0.860 113.694 114.554 0.000 0.000 2.901 30 T HA 0.506 4.870 4.350 0.024 0.000 0.293 30 T C -0.463 174.238 174.700 0.001 0.000 1.084 30 T CA -0.732 61.368 62.100 0.001 0.000 1.008 30 T CB 1.942 70.810 68.868 0.001 0.000 1.170 30 T HN 0.452 nan 8.240 nan 0.000 0.509 31 T N -0.736 113.819 114.554 0.001 0.000 2.843 31 T HA 0.596 4.961 4.350 0.024 0.000 0.302 31 T C 0.169 174.868 174.700 -0.001 0.000 1.232 31 T CA -0.054 62.047 62.100 0.001 0.000 1.009 31 T CB 1.502 70.372 68.868 0.003 0.000 1.254 31 T HN 1.032 nan 8.240 nan 0.000 0.504 32 S N 0.346 116.044 115.700 -0.003 0.000 2.701 32 S HA 0.349 4.834 4.470 0.024 0.000 0.242 32 S C 0.927 175.521 174.600 -0.010 0.000 1.025 32 S CA -0.026 58.170 58.200 -0.007 0.000 1.016 32 S CB 0.425 63.620 63.200 -0.009 0.000 0.977 32 S HN 0.940 nan 8.310 nan 0.000 0.546 33 G N 1.891 110.689 108.800 -0.004 0.000 3.161 33 G HA2 0.643 4.617 3.960 0.024 0.000 0.328 33 G HA3 0.643 4.617 3.960 0.024 0.000 0.328 33 G C -0.765 174.140 174.900 0.007 0.000 1.037 33 G CA -0.453 44.646 45.100 -0.002 0.000 1.416 33 G HN 0.534 nan 8.290 nan 0.000 0.486 34 I N 0.332 120.904 120.570 0.002 0.000 2.802 34 I HA 0.411 4.595 4.170 0.024 0.000 0.298 34 I C -1.143 174.984 176.117 0.017 0.000 1.176 34 I CA -1.234 60.080 61.300 0.023 0.000 1.025 34 I CB 2.691 40.703 38.000 0.019 0.000 1.243 34 I HN 0.309 nan 8.210 nan 0.000 0.424 35 H N 7.963 127.033 119.070 0.000 0.000 2.562 35 H HA 0.373 4.943 4.556 0.024 0.000 0.314 35 H C -2.006 173.323 175.328 0.000 0.000 1.079 35 H CA -2.024 54.024 56.048 0.000 0.000 1.349 35 H CB 1.906 31.668 29.762 0.000 0.000 1.432 35 H HN 0.391 nan 8.280 nan 0.000 0.479 36 P HA -0.168 nan 4.420 nan 0.000 0.218 36 P C 1.221 178.634 177.300 0.187 0.000 1.148 36 P CA 0.930 64.073 63.100 0.072 0.000 0.822 36 P CB 0.541 32.225 31.700 -0.027 0.000 0.784 37 K N -0.410 120.240 120.400 0.418 0.000 2.362 37 K HA -0.030 4.304 4.320 0.024 0.000 0.200 37 K C 1.257 177.902 176.600 0.075 0.000 1.046 37 K CA 0.613 57.010 56.287 0.184 0.000 0.952 37 K CB -0.295 32.239 32.500 0.056 0.000 0.753 37 K HN 0.147 nan 8.250 nan 0.000 0.466 38 N N 0.365 119.123 118.700 0.097 0.000 2.336 38 N HA 0.067 4.822 4.740 0.024 0.000 0.189 38 N C 0.264 175.797 175.510 0.038 0.000 1.113 38 N CA 0.205 53.279 53.050 0.039 0.000 0.858 38 N CB 0.513 39.023 38.487 0.040 0.000 0.970 38 N HN 0.150 nan 8.380 nan 0.000 0.471 39 I N 1.079 121.679 120.570 0.049 0.000 2.325 39 I HA 0.069 4.254 4.170 0.024 0.000 0.291 39 I C 1.592 177.723 176.117 0.023 0.000 1.019 39 I CA -0.192 61.128 61.300 0.033 0.000 1.302 39 I CB 1.811 39.831 38.000 0.033 0.000 1.401 39 I HN 0.004 nan 8.210 nan 0.000 0.485 40 Q N 4.994 124.804 119.800 0.016 0.000 2.061 40 Q HA -0.009 4.345 4.340 0.024 0.000 0.195 40 Q C 0.303 176.309 176.000 0.010 0.000 0.967 40 Q CA 0.885 56.695 55.803 0.011 0.000 0.829 40 Q CB 0.506 29.248 28.738 0.007 0.000 0.900 40 Q HN 0.826 nan 8.270 nan 0.000 0.450 41 S N -1.281 114.424 115.700 0.009 0.000 2.607 41 S HA 0.642 5.127 4.470 0.024 0.000 0.273 41 S C -1.096 173.509 174.600 0.007 0.000 1.148 41 S CA -1.041 57.163 58.200 0.007 0.000 0.833 41 S CB 1.457 64.659 63.200 0.004 0.000 1.130 41 S HN 0.213 nan 8.310 nan 0.000 0.470 42 L N 0.794 122.020 121.223 0.006 0.000 2.401 42 L HA 0.679 5.033 4.340 0.024 0.000 0.266 42 L C -0.580 176.292 176.870 0.004 0.000 0.991 42 L CA -0.385 54.459 54.840 0.005 0.000 0.818 42 L CB 2.157 44.220 42.059 0.006 0.000 1.321 42 L HN 0.903 nan 8.230 nan 0.000 0.413 43 E N 1.875 122.077 120.200 0.004 0.000 2.210 43 E HA 0.578 4.942 4.350 0.024 0.000 0.266 43 E C -1.785 174.819 176.600 0.007 0.000 0.883 43 E CA -0.646 55.756 56.400 0.003 0.000 0.761 43 E CB 2.374 32.075 29.700 0.001 0.000 1.156 43 E HN 0.287 nan 8.360 nan 0.000 0.412 44 V N 6.327 126.246 119.914 0.007 0.000 2.378 44 V HA 0.387 4.521 4.120 0.024 0.000 0.288 44 V C -0.307 175.798 176.094 0.018 0.000 1.016 44 V CA -0.553 61.755 62.300 0.013 0.000 0.840 44 V CB 1.232 33.061 31.823 0.011 0.000 0.994 44 V HN 0.619 nan 8.190 nan 0.000 0.431 45 I N 4.589 125.179 120.570 0.033 0.000 2.354 45 I HA 0.509 4.693 4.170 0.024 0.000 0.286 45 I C 1.113 177.284 176.117 0.091 0.000 1.007 45 I CA -0.213 61.119 61.300 0.053 0.000 1.167 45 I CB 1.485 39.525 38.000 0.066 0.000 1.320 45 I HN 0.674 nan 8.210 nan 0.000 0.458 46 G N 5.333 114.184 108.800 0.085 0.000 2.667 46 G HA2 0.216 4.190 3.960 0.024 0.000 0.250 46 G HA3 0.216 4.190 3.960 0.024 0.000 0.250 46 G C -0.082 174.896 174.900 0.129 0.000 1.212 46 G CA -0.603 44.547 45.100 0.084 0.000 0.874 46 G HN 0.565 nan 8.290 nan 0.000 0.561 47 K N -0.353 120.077 120.400 0.051 0.000 2.276 47 K HA 0.523 4.858 4.320 0.024 0.000 0.259 47 K C 0.569 177.170 176.600 0.003 0.000 1.001 47 K CA 0.576 56.846 56.287 -0.028 0.000 0.927 47 K CB 0.907 33.382 32.500 -0.042 0.000 0.969 47 K HN 0.733 nan 8.250 nan 0.000 0.490 48 G N -0.672 108.022 108.800 -0.177 0.000 2.428 48 G HA2 0.058 4.032 3.960 0.024 0.000 0.305 48 G HA3 0.058 4.032 3.960 0.024 0.000 0.305 48 G C 0.488 175.301 174.900 -0.144 0.000 1.260 48 G CA -0.152 44.925 45.100 -0.039 0.000 0.853 48 G HN 0.481 nan 8.290 nan 0.000 0.480 49 T N -1.575 113.002 114.554 0.039 0.000 2.915 49 T HA -0.131 4.234 4.350 0.024 0.000 0.269 49 T C 1.896 176.594 174.700 -0.004 0.000 1.071 49 T CA 2.225 64.334 62.100 0.016 0.000 1.132 49 T CB -0.551 68.351 68.868 0.057 0.000 0.878 49 T HN 0.780 nan 8.240 nan 0.000 0.479 50 H N -0.192 118.876 119.070 -0.003 0.000 2.502 50 H HA 0.291 4.856 4.556 0.015 0.000 0.283 50 H C 0.888 176.212 175.328 -0.006 0.000 1.015 50 H CA 0.427 56.472 56.048 -0.005 0.000 1.298 50 H CB -0.829 28.930 29.762 -0.005 0.000 1.411 50 H HN 0.532 nan 8.280 nan 0.000 0.556 51 c N 1.425 119.643 118.600 -0.637 0.000 3.234 51 c HA 0.200 4.784 4.570 0.024 0.000 0.439 51 c C -0.724 173.149 174.090 -0.361 0.000 0.946 51 c CA -0.937 55.164 56.329 -0.381 0.000 1.193 51 c CB 0.442 42.793 42.510 -0.265 0.000 1.579 51 c HN 0.479 nan 8.230 nan 0.000 0.614 52 N N 3.729 122.318 118.700 -0.185 0.000 2.802 52 N HA 0.264 5.019 4.740 0.024 0.000 0.288 52 N C -0.338 175.122 175.510 -0.085 0.000 1.268 52 N CA 0.329 53.302 53.050 -0.128 0.000 1.035 52 N CB 0.045 38.481 38.487 -0.084 0.000 1.353 52 N HN 0.894 nan 8.380 nan 0.000 0.522 53 Q N -1.792 117.956 119.800 -0.085 0.000 2.479 53 Q HA 0.281 4.636 4.340 0.024 0.000 0.276 53 Q C -1.472 174.512 176.000 -0.026 0.000 0.989 53 Q CA -0.886 54.891 55.803 -0.044 0.000 0.864 53 Q CB 0.687 29.405 28.738 -0.033 0.000 1.444 53 Q HN -0.199 nan 8.270 nan 0.000 0.388 54 V N 1.966 121.876 119.914 -0.006 0.000 2.715 54 V HA 0.180 4.314 4.120 0.024 0.000 0.299 54 V C -0.038 176.066 176.094 0.018 0.000 1.054 54 V CA 0.335 62.644 62.300 0.014 0.000 1.077 54 V CB 0.906 32.737 31.823 0.012 0.000 0.972 54 V HN 0.738 nan 8.190 nan 0.000 0.484 55 E N 2.820 123.040 120.200 0.034 0.000 2.248 55 E HA 0.621 4.985 4.350 0.024 0.000 0.267 55 E C -1.624 174.991 176.600 0.025 0.000 0.877 55 E CA -0.694 55.723 56.400 0.029 0.000 0.759 55 E CB 2.701 32.424 29.700 0.039 0.000 1.182 55 E HN 0.384 nan 8.360 nan 0.000 0.418 56 V N 4.249 124.173 119.914 0.016 0.000 2.483 56 V HA 0.377 4.511 4.120 0.024 0.000 0.297 56 V C -0.591 175.510 176.094 0.011 0.000 1.027 56 V CA -0.732 61.575 62.300 0.013 0.000 0.855 56 V CB 1.422 33.250 31.823 0.009 0.000 0.995 56 V HN 0.552 nan 8.190 nan 0.000 0.424 57 I N 4.109 124.685 120.570 0.010 0.000 2.389 57 I HA 0.676 4.860 4.170 0.024 0.000 0.288 57 I C 0.320 176.442 176.117 0.007 0.000 0.999 57 I CA -0.527 60.778 61.300 0.008 0.000 1.129 57 I CB 1.683 39.688 38.000 0.008 0.000 1.288 57 I HN 0.642 nan 8.210 nan 0.000 0.444 58 A N 4.698 127.523 122.820 0.008 0.000 2.290 58 A HA 0.696 5.030 4.320 0.024 0.000 0.310 58 A C 0.068 177.658 177.584 0.009 0.000 1.202 58 A CA -0.347 51.696 52.037 0.009 0.000 0.837 58 A CB 0.546 19.553 19.000 0.012 0.000 1.139 58 A HN 0.679 nan 8.150 nan 0.000 0.509 59 T N 3.886 118.445 114.554 0.008 0.000 2.743 59 T HA 0.425 4.790 4.350 0.024 0.000 0.292 59 T C 0.014 174.720 174.700 0.009 0.000 0.972 59 T CA -0.227 61.877 62.100 0.007 0.000 0.967 59 T CB 0.148 69.019 68.868 0.005 0.000 0.926 59 T HN 0.390 nan 8.240 nan 0.000 0.459 60 L N 3.363 124.591 121.223 0.009 0.000 2.464 60 L HA 0.336 4.690 4.340 0.024 0.000 0.264 60 L C 1.804 178.678 176.870 0.007 0.000 1.199 60 L CA 0.213 55.059 54.840 0.011 0.000 0.818 60 L CB 0.258 42.324 42.059 0.010 0.000 1.102 60 L HN 0.617 nan 8.230 nan 0.000 0.473 61 K N 0.651 121.055 120.400 0.006 0.000 2.218 61 K HA -0.177 4.158 4.320 0.024 0.000 0.205 61 K C 0.952 177.553 176.600 0.001 0.000 1.046 61 K CA 1.552 57.840 56.287 0.003 0.000 0.933 61 K CB -0.065 32.435 32.500 -0.000 0.000 0.728 61 K HN 0.741 nan 8.250 nan 0.000 0.454 62 D N -1.362 119.038 120.400 0.001 0.000 2.339 62 D HA -0.012 4.642 4.640 0.024 0.000 0.217 62 D C 1.132 177.433 176.300 0.001 0.000 1.050 62 D CA 1.007 55.007 54.000 -0.000 0.000 0.856 62 D CB 0.642 41.441 40.800 -0.001 0.000 0.922 62 D HN 0.268 nan 8.370 nan 0.000 0.518 63 G N 0.879 109.680 108.800 0.002 0.000 2.213 63 G HA2 -0.261 3.713 3.960 0.024 0.000 0.226 63 G HA3 -0.261 3.713 3.960 0.024 0.000 0.226 63 G C 0.390 175.291 174.900 0.002 0.000 0.992 63 G CA -0.147 44.954 45.100 0.002 0.000 0.632 63 G HN 0.398 nan 8.290 nan 0.000 0.511 64 R N 0.581 121.083 120.500 0.003 0.000 2.641 64 R HA 0.568 4.922 4.340 0.024 0.000 0.269 64 R C 0.037 176.340 176.300 0.005 0.000 1.074 64 R CA 0.225 56.327 56.100 0.003 0.000 1.133 64 R CB 0.493 30.795 30.300 0.004 0.000 1.029 64 R HN 0.211 nan 8.270 nan 0.000 0.488 65 K N 2.149 122.552 120.400 0.004 0.000 2.324 65 K HA 0.450 4.785 4.320 0.024 0.000 0.253 65 K C -0.758 175.845 176.600 0.006 0.000 0.932 65 K CA -0.646 55.644 56.287 0.005 0.000 0.799 65 K CB 2.030 34.533 32.500 0.004 0.000 1.154 65 K HN 0.497 nan 8.250 nan 0.000 0.425 66 I N -0.679 119.895 120.570 0.007 0.000 2.647 66 I HA 0.397 4.582 4.170 0.024 0.000 0.295 66 I C -0.915 175.206 176.117 0.007 0.000 1.078 66 I CA -0.722 60.583 61.300 0.007 0.000 1.048 66 I CB 1.666 39.671 38.000 0.009 0.000 1.239 66 I HN 0.583 nan 8.210 nan 0.000 0.421 67 c N 7.431 126.035 118.600 0.006 0.000 2.540 67 c HA 0.437 5.021 4.570 0.024 0.000 0.377 67 c C 0.435 174.528 174.090 0.005 0.000 1.274 67 c CA -0.399 55.933 56.329 0.006 0.000 1.718 67 c CB -1.337 41.177 42.510 0.005 0.000 2.391 67 c HN 0.535 nan 8.230 nan 0.000 0.565 68 L N 3.108 124.334 121.223 0.005 0.000 2.344 68 L HA 0.393 4.748 4.340 0.024 0.000 0.272 68 L C 0.226 177.098 176.870 0.002 0.000 1.035 68 L CA -0.346 54.496 54.840 0.003 0.000 0.807 68 L CB 0.841 42.902 42.059 0.003 0.000 1.237 68 L HN 0.513 nan 8.230 nan 0.000 0.442 69 D N 3.487 123.887 120.400 0.000 0.000 2.336 69 D HA 0.127 4.781 4.640 0.024 0.000 0.249 69 D C -1.540 174.759 176.300 -0.001 0.000 1.213 69 D CA -2.038 51.962 54.000 -0.001 0.000 0.870 69 D CB 1.414 42.212 40.800 -0.002 0.000 1.076 69 D HN 0.209 nan 8.370 nan 0.000 0.483 70 P HA -0.072 nan 4.420 nan 0.000 0.221 70 P C 0.227 177.526 177.300 -0.001 0.000 1.150 70 P CA 0.705 63.806 63.100 0.001 0.000 0.800 70 P CB 0.542 32.244 31.700 0.003 0.000 0.787 71 D N -0.092 120.307 120.400 -0.002 0.000 2.340 71 D HA 0.118 4.772 4.640 0.024 0.000 0.220 71 D C 0.862 177.159 176.300 -0.004 0.000 1.039 71 D CA 0.187 54.185 54.000 -0.003 0.000 0.866 71 D CB 0.068 40.866 40.800 -0.004 0.000 0.913 71 D HN 0.135 nan 8.370 nan 0.000 0.523 72 A N 1.759 124.575 122.820 -0.005 0.000 2.362 72 A HA 0.324 4.659 4.320 0.024 0.000 0.276 72 A C -1.444 176.135 177.584 -0.008 0.000 1.153 72 A CA -1.051 50.982 52.037 -0.007 0.000 0.813 72 A CB 0.839 19.835 19.000 -0.007 0.000 1.081 72 A HN -0.142 nan 8.150 nan 0.000 0.507 73 P HA -0.196 nan 4.420 nan 0.000 0.216 73 P C 1.711 179.003 177.300 -0.014 0.000 1.150 73 P CA 1.252 64.346 63.100 -0.010 0.000 0.843 73 P CB 0.117 31.811 31.700 -0.010 0.000 0.787 74 R N -0.377 120.113 120.500 -0.016 0.000 2.105 74 R HA -0.132 4.222 4.340 0.024 0.000 0.239 74 R C 1.889 178.175 176.300 -0.023 0.000 1.135 74 R CA 1.397 57.484 56.100 -0.023 0.000 0.967 74 R CB -0.548 29.737 30.300 -0.026 0.000 0.861 74 R HN 0.086 nan 8.270 nan 0.000 0.442 75 I N 1.221 121.781 120.570 -0.017 0.000 2.286 75 I HA -0.197 3.987 4.170 0.024 0.000 0.245 75 I C 1.938 178.048 176.117 -0.011 0.000 1.104 75 I CA 1.422 62.714 61.300 -0.013 0.000 1.397 75 I CB -0.907 37.088 38.000 -0.008 0.000 1.072 75 I HN 0.152 nan 8.210 nan 0.000 0.417 76 K N 1.239 121.633 120.400 -0.010 0.000 2.097 76 K HA -0.214 4.120 4.320 0.024 0.000 0.206 76 K C 1.972 178.567 176.600 -0.010 0.000 1.049 76 K CA 1.664 57.946 56.287 -0.008 0.000 0.933 76 K CB -0.144 32.352 32.500 -0.007 0.000 0.717 76 K HN 0.336 nan 8.250 nan 0.000 0.442 77 K N 1.089 121.481 120.400 -0.014 0.000 2.167 77 K HA -0.020 4.315 4.320 0.024 0.000 0.203 77 K C 1.723 178.313 176.600 -0.018 0.000 1.052 77 K CA 1.167 57.445 56.287 -0.015 0.000 0.956 77 K CB -0.305 32.184 32.500 -0.019 0.000 0.735 77 K HN 0.032 nan 8.250 nan 0.000 0.451 78 I N 0.967 121.524 120.570 -0.021 0.000 2.226 78 I HA -0.229 3.955 4.170 0.024 0.000 0.245 78 I C 1.938 178.049 176.117 -0.011 0.000 1.100 78 I CA 0.849 62.136 61.300 -0.022 0.000 1.374 78 I CB -0.086 37.898 38.000 -0.026 0.000 1.057 78 I HN -0.001 nan 8.210 nan 0.000 0.413 79 V N 0.226 120.136 119.914 -0.008 0.000 2.343 79 V HA -0.266 3.869 4.120 0.024 0.000 0.247 79 V C 2.453 178.545 176.094 -0.003 0.000 1.051 79 V CA 1.570 63.868 62.300 -0.003 0.000 1.036 79 V CB -0.628 31.194 31.823 -0.002 0.000 0.654 79 V HN 0.449 nan 8.190 nan 0.000 0.451 80 Q N 0.073 119.870 119.800 -0.005 0.000 2.119 80 Q HA -0.145 4.209 4.340 0.024 0.000 0.201 80 Q C 2.288 178.286 176.000 -0.003 0.000 0.972 80 Q CA 1.258 57.059 55.803 -0.004 0.000 0.847 80 Q CB -0.270 28.465 28.738 -0.005 0.000 0.903 80 Q HN 0.636 nan 8.270 nan 0.000 0.433 81 K N 0.429 120.826 120.400 -0.005 0.000 2.148 81 K HA -0.067 4.267 4.320 0.024 0.000 0.204 81 K C 1.983 178.584 176.600 0.001 0.000 1.050 81 K CA 0.550 56.836 56.287 -0.003 0.000 0.942 81 K CB 0.084 32.580 32.500 -0.006 0.000 0.724 81 K HN 0.002 nan 8.250 nan 0.000 0.446 82 K N 1.026 121.427 120.400 0.001 0.000 2.026 82 K HA -0.109 4.226 4.320 0.024 0.000 0.208 82 K C 2.132 178.735 176.600 0.004 0.000 1.048 82 K CA 0.904 57.193 56.287 0.005 0.000 0.929 82 K CB -0.442 32.061 32.500 0.005 0.000 0.713 82 K HN 0.038 nan 8.250 nan 0.000 0.439 83 L N 1.028 122.252 121.223 0.002 0.000 2.079 83 L HA -0.128 4.227 4.340 0.024 0.000 0.210 83 L C 2.201 179.072 176.870 0.002 0.000 1.081 83 L CA 1.763 56.605 54.840 0.002 0.000 0.752 83 L CB -0.953 41.106 42.059 0.001 0.000 0.896 83 L HN 0.147 nan 8.230 nan 0.000 0.433 84 A N -1.530 121.291 122.820 0.002 0.000 2.167 84 A HA 0.366 4.700 4.320 0.024 0.000 0.214 84 A C 1.531 179.117 177.584 0.003 0.000 1.151 84 A CA 0.776 52.815 52.037 0.002 0.000 0.735 84 A CB -0.597 18.404 19.000 0.001 0.000 0.802 84 A HN 0.625 nan 8.150 nan 0.000 0.467 85 G N -0.276 108.527 108.800 0.005 0.000 2.270 85 G HA2 -0.097 3.878 3.960 0.024 0.000 0.224 85 G HA3 -0.097 3.878 3.960 0.024 0.000 0.224 85 G C -0.694 174.211 174.900 0.008 0.000 1.079 85 G CA 0.118 45.221 45.100 0.006 0.000 0.807 85 G HN 0.433 nan 8.290 nan 0.000 0.492 86 D N 0.000 120.406 120.400 0.009 0.000 0.000 86 D HA 0.000 4.654 4.640 0.024 0.000 0.000 86 D CA 0.000 54.008 54.000 0.013 0.000 0.000 86 D CB 0.000 40.805 40.800 0.009 0.000 0.000 86 D HN 0.000 nan 8.370 nan 0.000 0.000