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 3pcq_1_C DATA FIRST_RESID 1 DATA SEQUENCE AHTVKIYDTC IGCTQCVRAC PTDVLEMVPW DGCKAGQIAS SPRTEDCVGC DATA SEQUENCE KRCETACPTD FLSIRVYLGA ETTRSMGLAY 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 0.000 177.542 177.584 -0.069 0.000 1.274 1 A CA 0.000 51.950 52.037 -0.145 0.000 0.836 1 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 2 H N 0.332 119.413 119.070 0.018 0.000 2.607 2 H HA 0.506 5.062 4.556 0.000 0.000 0.367 2 H C 0.050 175.408 175.328 0.049 0.000 1.181 2 H CA 0.523 56.594 56.048 0.038 0.000 1.402 2 H CB 0.805 30.584 29.762 0.030 0.000 1.474 2 H HN 0.545 nan 8.280 nan 0.000 0.596 3 T N 2.472 117.163 114.554 0.228 0.000 2.767 3 T HA 0.364 4.714 4.350 0.000 0.000 0.284 3 T C -0.109 174.717 174.700 0.210 0.000 0.973 3 T CA -0.649 61.557 62.100 0.177 0.000 0.996 3 T CB 0.619 69.585 68.868 0.164 0.000 0.927 3 T HN 0.214 nan 8.240 nan 0.000 0.456 4 V N 5.356 125.346 119.914 0.127 0.000 2.376 4 V HA 0.468 4.588 4.120 0.000 0.000 0.287 4 V C -0.280 175.845 176.094 0.051 0.000 1.015 4 V CA -1.014 61.341 62.300 0.092 0.000 0.834 4 V CB 1.410 33.256 31.823 0.039 0.000 1.001 4 V HN 0.626 nan 8.190 nan 0.000 0.428 5 K N 4.232 124.683 120.400 0.084 0.000 2.164 5 K HA 0.720 5.040 4.320 0.000 0.000 0.258 5 K C -1.027 175.501 176.600 -0.119 0.000 0.951 5 K CA -0.741 55.514 56.287 -0.054 0.000 0.844 5 K CB 2.674 35.139 32.500 -0.058 0.000 1.099 5 K HN 0.454 nan 8.250 nan 0.000 0.435 6 I N 2.917 123.338 120.570 -0.249 0.000 2.382 6 I HA 0.252 4.422 4.170 0.000 0.000 0.286 6 I C -0.516 175.408 176.117 -0.322 0.000 1.002 6 I CA -0.582 60.597 61.300 -0.202 0.000 1.135 6 I CB 0.688 38.567 38.000 -0.202 0.000 1.288 6 I HN 0.385 nan 8.210 nan 0.000 0.448 7 Y N 3.087 123.339 120.300 -0.080 0.000 2.326 7 Y HA 0.190 4.740 4.550 0.000 0.000 0.324 7 Y C 1.361 177.215 175.900 -0.077 0.000 1.291 7 Y CA -0.368 57.703 58.100 -0.049 0.000 1.348 7 Y CB 0.660 39.121 38.460 0.003 0.000 1.294 7 Y HN 0.684 nan 8.280 nan 0.000 0.525 8 D N -2.049 118.444 120.400 0.155 0.000 2.338 8 D HA -0.090 4.550 4.640 0.000 0.000 0.239 8 D C 0.980 177.453 176.300 0.288 0.000 1.095 8 D CA 0.571 54.688 54.000 0.195 0.000 0.888 8 D CB -0.878 40.118 40.800 0.328 0.000 0.899 8 D HN 0.564 nan 8.370 nan 0.000 0.525 9 T N -3.462 111.212 114.554 0.200 0.000 3.122 9 T HA 0.086 4.436 4.350 0.000 0.000 0.250 9 T C 0.928 175.716 174.700 0.147 0.000 1.067 9 T CA -0.636 61.565 62.100 0.169 0.000 0.966 9 T CB -1.117 67.820 68.868 0.114 0.000 1.002 9 T HN 0.301 nan 8.240 nan 0.000 0.542 10 C N 3.015 122.392 119.300 0.128 0.000 2.634 10 C HA 0.427 4.887 4.460 0.000 0.000 0.418 10 C C 1.690 176.790 174.990 0.183 0.000 1.373 10 C CA -0.977 58.089 59.018 0.080 0.000 1.756 10 C CB -1.369 26.331 27.740 -0.067 0.000 2.589 10 C HN 0.752 nan 8.230 nan 0.000 0.602 11 I N 3.760 124.403 120.570 0.121 0.000 3.914 11 I HA 0.370 4.540 4.170 0.000 0.000 0.333 11 I C 1.326 177.512 176.117 0.114 0.000 1.449 11 I CA 0.353 61.730 61.300 0.128 0.000 1.135 11 I CB -0.730 37.318 38.000 0.079 0.000 1.073 11 I HN 0.891 nan 8.210 nan 0.000 0.401 12 G N 2.413 111.283 108.800 0.116 0.000 2.341 12 G HA2 -0.368 3.592 3.960 0.000 0.000 0.292 12 G HA3 -0.368 3.592 3.960 0.000 0.000 0.292 12 G C 0.901 175.834 174.900 0.055 0.000 1.021 12 G CA 0.559 45.714 45.100 0.091 0.000 0.905 12 G HN 0.903 nan 8.290 nan 0.000 0.508 13 C N -1.937 117.385 119.300 0.037 0.000 2.481 13 C HA 0.360 4.820 4.460 0.000 0.000 0.275 13 C C 2.551 177.549 174.990 0.014 0.000 1.419 13 C CA 1.180 60.212 59.018 0.023 0.000 1.773 13 C CB -1.047 26.703 27.740 0.016 0.000 1.862 13 C HN 2.347 nan 8.230 nan 0.000 0.530 14 T N -2.840 111.719 114.554 0.009 0.000 6.974 14 T HA -0.380 3.970 4.350 0.000 0.000 0.287 14 T C 0.769 175.465 174.700 -0.005 0.000 2.146 14 T CA 1.803 63.904 62.100 0.001 0.000 3.451 14 T CB -2.064 66.807 68.868 0.006 0.000 1.630 14 T HN 0.585 nan 8.240 nan 0.000 1.173 15 Q N 0.973 120.769 119.800 -0.007 0.000 2.061 15 Q HA -0.006 4.334 4.340 0.000 0.000 0.204 15 Q C 3.061 179.050 176.000 -0.017 0.000 0.984 15 Q CA 2.508 58.304 55.803 -0.011 0.000 0.846 15 Q CB -1.203 27.527 28.738 -0.013 0.000 0.902 15 Q HN 1.078 nan 8.270 nan 0.000 0.421 16 C N -1.921 117.365 119.300 -0.023 0.000 2.413 16 C HA -0.094 4.366 4.460 0.000 0.000 0.277 16 C C 2.440 177.416 174.990 -0.023 0.000 1.228 16 C CA 0.576 59.577 59.018 -0.029 0.000 1.731 16 C CB -1.372 26.346 27.740 -0.037 0.000 2.042 16 C HN 0.269 nan 8.230 nan 0.000 0.468 17 V N 3.387 123.288 119.914 -0.021 0.000 2.317 17 V HA -0.262 3.858 4.120 0.000 0.000 0.251 17 V C 3.028 179.114 176.094 -0.013 0.000 1.065 17 V CA 2.693 64.983 62.300 -0.017 0.000 1.049 17 V CB -0.921 30.893 31.823 -0.015 0.000 0.651 17 V HN 0.729 nan 8.190 nan 0.000 0.450 18 R N 0.466 120.959 120.500 -0.011 0.000 2.310 18 R HA 0.275 4.615 4.340 0.000 0.000 0.202 18 R C 1.624 177.918 176.300 -0.009 0.000 0.933 18 R CA 0.938 57.033 56.100 -0.008 0.000 1.054 18 R CB -0.224 30.073 30.300 -0.006 0.000 0.985 18 R HN 0.440 nan 8.270 nan 0.000 0.489 19 A N 0.987 123.800 122.820 -0.012 0.000 2.085 19 A HA 0.070 4.390 4.320 0.000 0.000 0.208 19 A C 0.900 178.476 177.584 -0.012 0.000 1.191 19 A CA -0.082 51.947 52.037 -0.013 0.000 0.799 19 A CB 0.003 18.992 19.000 -0.018 0.000 0.877 19 A HN 0.458 nan 8.150 nan 0.000 0.473 20 C N 3.118 122.410 119.300 -0.013 0.000 2.592 20 C HA 0.261 4.721 4.460 0.000 0.000 0.408 20 C C -0.219 174.767 174.990 -0.006 0.000 1.436 20 C CA -0.552 58.460 59.018 -0.010 0.000 1.595 20 C CB 0.099 27.833 27.740 -0.010 0.000 2.487 20 C HN 0.498 nan 8.230 nan 0.000 0.610 21 P HA 0.017 nan 4.420 nan 0.000 0.241 21 P C 0.771 178.070 177.300 -0.001 0.000 1.191 21 P CA 1.353 64.452 63.100 -0.002 0.000 0.771 21 P CB -0.011 31.689 31.700 -0.000 0.000 0.929 22 T N -4.924 109.629 114.554 -0.001 0.000 3.091 22 T HA 0.172 4.522 4.350 0.000 0.000 0.277 22 T C 0.222 174.919 174.700 -0.004 0.000 0.996 22 T CA 0.046 62.144 62.100 -0.002 0.000 0.897 22 T CB -0.660 68.208 68.868 -0.000 0.000 1.109 22 T HN -0.055 nan 8.240 nan 0.000 0.534 23 D N 0.556 120.953 120.400 -0.005 0.000 2.828 23 D HA -0.138 4.502 4.640 0.000 0.000 0.241 23 D C 0.570 176.865 176.300 -0.008 0.000 1.142 23 D CA 0.526 54.522 54.000 -0.007 0.000 0.755 23 D CB -1.457 39.339 40.800 -0.007 0.000 1.014 23 D HN 0.317 nan 8.370 nan 0.000 0.420 24 V N 0.534 120.444 119.914 -0.007 0.000 3.174 24 V HA 0.164 4.284 4.120 0.000 0.000 0.254 24 V C 1.342 177.428 176.094 -0.014 0.000 1.120 24 V CA 0.767 63.062 62.300 -0.008 0.000 1.114 24 V CB -0.037 31.786 31.823 0.000 0.000 0.756 24 V HN 0.388 nan 8.190 nan 0.000 0.467 25 L N 0.834 122.047 121.223 -0.016 0.000 2.333 25 L HA 0.707 5.047 4.340 0.000 0.000 0.269 25 L C -0.429 176.428 176.870 -0.022 0.000 1.010 25 L CA -0.435 54.391 54.840 -0.023 0.000 0.818 25 L CB 1.825 43.868 42.059 -0.027 0.000 1.306 25 L HN 0.261 nan 8.230 nan 0.000 0.430 26 E N 1.290 121.474 120.200 -0.027 0.000 2.412 26 E HA 0.489 4.839 4.350 0.000 0.000 0.279 26 E C -1.661 174.924 176.600 -0.025 0.000 0.984 26 E CA -1.058 55.330 56.400 -0.021 0.000 0.788 26 E CB 1.844 31.534 29.700 -0.016 0.000 1.277 26 E HN 0.230 nan 8.360 nan 0.000 0.455 27 M N 2.171 121.762 119.600 -0.014 0.000 2.216 27 M HA 0.355 4.835 4.480 0.000 0.000 0.356 27 M C 0.028 176.328 176.300 0.000 0.000 1.205 27 M CA -0.878 54.417 55.300 -0.008 0.000 1.122 27 M CB 0.573 33.178 32.600 0.008 0.000 1.571 27 M HN 0.602 nan 8.290 nan 0.000 0.464 28 V N 1.674 121.590 119.914 0.002 0.000 2.962 28 V HA 0.750 4.870 4.120 0.000 0.000 0.313 28 V C -2.824 173.311 176.094 0.069 0.000 1.099 28 V CA -2.500 59.812 62.300 0.019 0.000 0.971 28 V CB 1.898 33.718 31.823 -0.005 0.000 1.028 28 V HN 0.616 nan 8.190 nan 0.000 0.430 29 P HA 0.186 nan 4.420 nan 0.000 0.262 29 P C -1.441 176.005 177.300 0.244 0.000 1.182 29 P CA 0.725 63.901 63.100 0.127 0.000 0.761 29 P CB 0.105 31.856 31.700 0.085 0.000 0.795 30 W N 3.594 124.894 121.300 -0.001 0.000 3.372 30 W HA 0.208 4.868 4.660 -0.000 0.000 0.315 30 W C -0.242 176.278 176.519 0.002 0.000 1.223 30 W CA -0.646 56.699 57.345 0.000 0.000 1.202 30 W CB 1.439 30.900 29.460 0.001 0.000 1.367 30 W HN 0.370 nan 8.180 nan 0.000 0.531 31 D N 0.867 120.994 120.400 -0.455 0.000 2.349 31 D HA 0.089 4.729 4.640 0.000 0.000 0.214 31 D C 1.537 177.347 176.300 -0.817 0.000 1.063 31 D CA 0.407 54.123 54.000 -0.474 0.000 0.847 31 D CB -0.156 40.465 40.800 -0.298 0.000 0.933 31 D HN 0.600 nan 8.370 nan 0.000 0.513 32 G N 0.587 108.267 108.800 -1.867 0.000 2.598 32 G HA2 0.021 3.981 3.960 0.000 0.000 0.215 32 G HA3 0.021 3.981 3.960 0.000 0.000 0.215 32 G C 0.852 175.204 174.900 -0.913 0.000 1.131 32 G CA 0.883 44.859 45.100 -1.874 0.000 0.785 32 G HN 0.565 nan 8.290 nan 0.000 0.539 33 C N -2.821 116.170 119.300 -0.514 0.000 3.241 33 C HA 0.744 5.205 4.460 0.000 0.000 0.312 33 C C 1.131 176.086 174.990 -0.059 0.000 1.350 33 C CA -1.222 57.726 59.018 -0.116 0.000 1.415 33 C CB 1.723 29.548 27.740 0.140 0.000 1.770 33 C HN 0.063 nan 8.230 nan 0.000 0.466 34 K N 1.684 122.071 120.400 -0.021 0.000 2.113 34 K HA -0.060 4.260 4.320 0.000 0.000 0.208 34 K C 1.940 178.545 176.600 0.009 0.000 1.047 34 K CA 2.483 58.762 56.287 -0.012 0.000 0.928 34 K CB -0.647 31.853 32.500 -0.001 0.000 0.716 34 K HN 0.975 nan 8.250 nan 0.000 0.446 35 A N -0.545 122.299 122.820 0.040 0.000 2.168 35 A HA 0.194 4.514 4.320 0.000 0.000 0.215 35 A C 1.349 178.970 177.584 0.062 0.000 1.152 35 A CA 0.928 52.996 52.037 0.052 0.000 0.716 35 A CB -0.744 18.297 19.000 0.067 0.000 0.794 35 A HN 0.536 nan 8.150 nan 0.000 0.465 36 G N -0.494 108.344 108.800 0.064 0.000 2.246 36 G HA2 -0.209 3.751 3.960 0.000 0.000 0.273 36 G HA3 -0.209 3.751 3.960 0.000 0.000 0.273 36 G C -0.183 174.808 174.900 0.151 0.000 1.055 36 G CA 0.538 45.679 45.100 0.069 0.000 0.851 36 G HN 1.393 nan 8.290 nan 0.000 0.500 37 Q N -1.634 118.313 119.800 0.244 0.000 2.479 37 Q HA 0.756 5.096 4.340 0.000 0.000 0.276 37 Q C -1.086 175.073 176.000 0.266 0.000 0.989 37 Q CA -1.212 54.734 55.803 0.239 0.000 0.864 37 Q CB 1.932 30.742 28.738 0.120 0.000 1.444 37 Q HN 0.538 nan 8.270 nan 0.000 0.388 38 I N 0.788 121.416 120.570 0.097 0.000 2.785 38 I HA 0.816 4.986 4.170 0.000 0.000 0.302 38 I C -0.866 175.170 176.117 -0.134 0.000 1.069 38 I CA -1.032 60.175 61.300 -0.156 0.000 1.045 38 I CB 2.172 39.748 38.000 -0.706 0.000 1.236 38 I HN 0.973 nan 8.210 nan 0.000 0.429 39 A N 4.072 126.805 122.820 -0.145 0.000 2.351 39 A HA 0.647 4.967 4.320 0.000 0.000 0.257 39 A C -0.418 177.086 177.584 -0.133 0.000 1.087 39 A CA -0.104 51.872 52.037 -0.102 0.000 0.798 39 A CB 0.884 19.836 19.000 -0.081 0.000 1.033 39 A HN 0.613 nan 8.150 nan 0.000 0.488 40 S N -0.693 114.951 115.700 -0.094 0.000 2.546 40 S HA 0.584 5.054 4.470 0.000 0.000 0.274 40 S C -0.425 174.137 174.600 -0.064 0.000 1.121 40 S CA 0.034 58.178 58.200 -0.094 0.000 0.887 40 S CB 1.348 64.499 63.200 -0.081 0.000 1.094 40 S HN 1.583 nan 8.310 nan 0.000 0.474 41 S N 3.407 119.070 115.700 -0.061 0.000 2.217 41 S HA 0.414 4.884 4.470 0.000 0.000 0.168 41 S C -1.868 172.712 174.600 -0.033 0.000 1.526 41 S CA -0.883 57.293 58.200 -0.039 0.000 1.150 41 S CB 0.829 64.010 63.200 -0.031 0.000 1.158 41 S HN 0.647 nan 8.310 nan 0.000 0.473 42 P HA 0.081 nan 4.420 nan 0.000 0.231 42 P C 0.178 177.466 177.300 -0.020 0.000 1.168 42 P CA 0.297 63.381 63.100 -0.026 0.000 0.779 42 P CB 0.161 31.846 31.700 -0.025 0.000 0.844 43 R N 0.233 120.723 120.500 -0.017 0.000 2.989 43 R HA 0.173 4.513 4.340 0.000 0.000 0.340 43 R C 1.186 177.480 176.300 -0.011 0.000 1.205 43 R CA 0.081 56.172 56.100 -0.015 0.000 1.235 43 R CB -0.122 30.170 30.300 -0.014 0.000 1.394 43 R HN 0.101 nan 8.270 nan 0.000 0.598 44 T N -1.907 112.642 114.554 -0.008 0.000 3.007 44 T HA -0.154 4.196 4.350 0.000 0.000 0.270 44 T C 1.615 176.308 174.700 -0.013 0.000 1.107 44 T CA 0.977 63.078 62.100 0.002 0.000 1.118 44 T CB 0.084 68.961 68.868 0.015 0.000 0.889 44 T HN 0.381 nan 8.240 nan 0.000 0.506 45 E N 1.691 121.876 120.200 -0.024 0.000 2.409 45 E HA -0.153 4.197 4.350 0.000 0.000 0.198 45 E C 0.584 177.158 176.600 -0.044 0.000 1.024 45 E CA 0.960 57.336 56.400 -0.041 0.000 0.861 45 E CB -0.318 29.361 29.700 -0.036 0.000 0.788 45 E HN 0.505 nan 8.360 nan 0.000 0.521 46 D N 0.404 120.788 120.400 -0.028 0.000 2.369 46 D HA 0.042 4.682 4.640 0.000 0.000 0.211 46 D C -0.045 176.250 176.300 -0.009 0.000 1.077 46 D CA -0.125 53.861 54.000 -0.023 0.000 0.842 46 D CB -0.026 40.764 40.800 -0.016 0.000 0.947 46 D HN 0.128 nan 8.370 nan 0.000 0.509 47 C N 2.247 121.550 119.300 0.004 0.000 2.651 47 C HA 0.124 4.584 4.460 0.000 0.000 0.410 47 C C 2.195 177.251 174.990 0.109 0.000 1.372 47 C CA -0.434 58.619 59.018 0.059 0.000 1.707 47 C CB -0.562 27.238 27.740 0.100 0.000 2.501 47 C HN 0.248 nan 8.230 nan 0.000 0.598 48 V N 4.101 124.087 119.914 0.120 0.000 3.506 48 V HA 0.365 4.485 4.120 0.000 0.000 0.263 48 V C 1.563 177.806 176.094 0.250 0.000 1.203 48 V CA 1.086 63.478 62.300 0.154 0.000 1.133 48 V CB -0.852 31.010 31.823 0.066 0.000 0.802 48 V HN 1.718 nan 8.190 nan 0.000 0.459 49 G N 0.544 109.448 108.800 0.174 0.000 2.137 49 G HA2 -0.345 3.615 3.960 0.000 0.000 0.237 49 G HA3 -0.345 3.615 3.960 0.000 0.000 0.237 49 G C 0.929 175.780 174.900 -0.081 0.000 1.002 49 G CA 0.721 45.763 45.100 -0.098 0.000 0.702 49 G HN 1.360 nan 8.290 nan 0.000 0.515 50 C N -1.136 118.151 119.300 -0.022 0.000 2.419 50 C HA 0.359 4.819 4.460 0.000 0.000 0.281 50 C C 1.949 176.912 174.990 -0.044 0.000 1.336 50 C CA 1.387 60.390 59.018 -0.025 0.000 1.770 50 C CB -0.782 26.953 27.740 -0.008 0.000 1.929 50 C HN 0.854 nan 8.230 nan 0.000 0.509 51 K N -0.873 119.494 120.400 -0.056 0.000 3.341 51 K HA -0.228 4.092 4.320 0.000 0.000 0.305 51 K C 1.127 177.695 176.600 -0.053 0.000 1.270 51 K CA 0.874 57.120 56.287 -0.067 0.000 0.897 51 K CB -1.181 31.271 32.500 -0.080 0.000 1.264 51 K HN 0.693 nan 8.250 nan 0.000 0.468 52 R N -0.039 120.439 120.500 -0.038 0.000 2.120 52 R HA -0.173 4.167 4.340 0.000 0.000 0.234 52 R C 2.554 178.831 176.300 -0.038 0.000 1.123 52 R CA 1.916 57.997 56.100 -0.032 0.000 0.975 52 R CB -0.554 29.733 30.300 -0.022 0.000 0.866 52 R HN 0.688 nan 8.270 nan 0.000 0.446 53 C N 0.426 119.700 119.300 -0.043 0.000 2.418 53 C HA -0.078 4.382 4.460 0.000 0.000 0.280 53 C C 2.109 177.060 174.990 -0.064 0.000 1.223 53 C CA 0.815 59.804 59.018 -0.047 0.000 1.736 53 C CB -1.096 26.616 27.740 -0.046 0.000 2.056 53 C HN 0.429 nan 8.230 nan 0.000 0.459 54 E N 0.815 120.964 120.200 -0.085 0.000 2.097 54 E HA -0.186 4.164 4.350 0.000 0.000 0.196 54 E C 2.277 178.820 176.600 -0.096 0.000 1.000 54 E CA 2.042 58.373 56.400 -0.116 0.000 0.804 54 E CB -0.575 29.041 29.700 -0.141 0.000 0.740 54 E HN 0.709 nan 8.360 nan 0.000 0.454 55 T N 0.716 115.228 114.554 -0.070 0.000 2.759 55 T HA -0.173 4.177 4.350 0.000 0.000 0.269 55 T C 1.888 176.561 174.700 -0.045 0.000 1.042 55 T CA 1.368 63.438 62.100 -0.051 0.000 1.140 55 T CB -0.153 68.693 68.868 -0.037 0.000 0.864 55 T HN 0.293 nan 8.240 nan 0.000 0.455 56 A N -0.201 122.593 122.820 -0.044 0.000 2.123 56 A HA 0.138 4.458 4.320 0.000 0.000 0.214 56 A C 1.451 179.010 177.584 -0.040 0.000 1.152 56 A CA -0.102 51.914 52.037 -0.035 0.000 0.728 56 A CB -0.624 18.359 19.000 -0.029 0.000 0.814 56 A HN 0.572 nan 8.150 nan 0.000 0.464 57 C N 1.602 120.867 119.300 -0.059 0.000 2.651 57 C HA 0.388 4.848 4.460 0.000 0.000 0.410 57 C C -0.612 174.343 174.990 -0.058 0.000 1.372 57 C CA -1.073 57.907 59.018 -0.064 0.000 1.707 57 C CB 0.180 27.862 27.740 -0.097 0.000 2.501 57 C HN 0.469 nan 8.230 nan 0.000 0.598 58 P HA 0.030 nan 4.420 nan 0.000 0.224 58 P C 0.586 177.876 177.300 -0.018 0.000 1.157 58 P CA 0.642 63.730 63.100 -0.021 0.000 0.799 58 P CB -0.289 31.407 31.700 -0.006 0.000 0.809 59 T N -1.023 113.516 114.554 -0.025 0.000 2.928 59 T HA 0.026 4.376 4.350 0.000 0.000 0.305 59 T C 0.066 174.758 174.700 -0.013 0.000 1.035 59 T CA -0.474 61.619 62.100 -0.011 0.000 1.145 59 T CB 0.023 68.887 68.868 -0.006 0.000 0.963 59 T HN -0.127 nan 8.240 nan 0.000 0.545 60 D N 2.731 123.149 120.400 0.029 0.000 2.383 60 D HA 0.283 4.923 4.640 0.000 0.000 0.245 60 D C -0.550 175.829 176.300 0.131 0.000 1.263 60 D CA 0.109 54.153 54.000 0.074 0.000 0.936 60 D CB -1.002 39.842 40.800 0.073 0.000 1.053 60 D HN 0.592 nan 8.370 nan 0.000 0.507 61 F N 2.292 122.224 119.950 -0.029 0.000 2.153 61 F HA -0.221 4.306 4.527 0.000 0.000 0.517 61 F C -0.361 175.407 175.800 -0.053 0.000 1.285 61 F CA -0.697 57.273 58.000 -0.050 0.000 1.659 61 F CB -0.708 38.250 39.000 -0.069 0.000 2.655 61 F HN 0.292 nan 8.300 nan 0.000 0.724 62 L N 5.184 125.863 121.223 -0.907 0.000 2.870 62 L HA -0.221 4.119 4.340 0.000 0.000 0.330 62 L C 1.345 178.049 176.870 -0.276 0.000 1.240 62 L CA 1.273 55.768 54.840 -0.576 0.000 0.847 62 L CB -0.216 41.388 42.059 -0.758 0.000 1.111 62 L HN 0.714 nan 8.230 nan 0.000 0.542 63 S N 2.234 117.865 115.700 -0.115 0.000 2.497 63 S HA 0.283 4.753 4.470 0.000 0.000 0.218 63 S C 0.346 175.007 174.600 0.103 0.000 1.023 63 S CA -0.108 58.113 58.200 0.035 0.000 0.913 63 S CB 0.276 63.489 63.200 0.020 0.000 0.800 63 S HN 0.519 nan 8.310 nan 0.000 0.505 64 I N 1.911 122.481 120.570 -0.000 0.000 2.404 64 I HA 0.588 4.758 4.170 0.000 0.000 0.293 64 I C -0.907 175.192 176.117 -0.029 0.000 0.992 64 I CA -0.952 60.351 61.300 0.005 0.000 1.149 64 I CB 1.299 39.273 38.000 -0.044 0.000 1.315 64 I HN -0.083 nan 8.210 nan 0.000 0.446 65 R N 5.542 126.062 120.500 0.034 0.000 2.575 65 R HA 0.627 4.967 4.340 0.000 0.000 0.293 65 R C -1.972 174.211 176.300 -0.194 0.000 0.983 65 R CA -0.478 55.559 56.100 -0.105 0.000 0.887 65 R CB 2.006 32.324 30.300 0.030 0.000 1.184 65 R HN 0.408 nan 8.270 nan 0.000 0.445 66 V N 5.774 125.489 119.914 -0.331 0.000 2.328 66 V HA 0.385 4.505 4.120 0.000 0.000 0.278 66 V C -1.075 174.798 176.094 -0.369 0.000 1.021 66 V CA -0.637 61.519 62.300 -0.240 0.000 0.838 66 V CB 0.947 32.673 31.823 -0.161 0.000 0.999 66 V HN 0.654 nan 8.190 nan 0.000 0.447 67 Y N 4.683 124.985 120.300 0.002 0.000 2.417 67 Y HA 0.516 5.066 4.550 0.000 0.000 0.336 67 Y C 0.397 176.294 175.900 -0.006 0.000 0.961 67 Y CA -0.924 57.179 58.100 0.005 0.000 1.215 67 Y CB 0.797 39.280 38.460 0.037 0.000 1.120 67 Y HN 0.460 nan 8.280 nan 0.000 0.499 68 L N 3.777 125.008 121.223 0.013 0.000 2.540 68 L HA 0.240 4.580 4.340 0.000 0.000 0.276 68 L C 0.971 177.972 176.870 0.219 0.000 1.212 68 L CA 0.477 55.292 54.840 -0.041 0.000 0.893 68 L CB 0.049 42.011 42.059 -0.160 0.000 1.138 68 L HN 0.886 nan 8.230 nan 0.000 0.491 69 G N 1.531 110.598 108.800 0.446 0.000 3.247 69 G HA2 0.648 4.608 3.960 0.000 0.000 0.226 69 G HA3 0.648 4.608 3.960 0.000 0.000 0.226 69 G C -0.790 174.192 174.900 0.137 0.000 1.220 69 G CA -0.276 44.954 45.100 0.217 0.000 0.875 69 G HN 0.775 nan 8.290 nan 0.000 0.606 70 A N 0.106 122.954 122.820 0.047 0.000 2.584 70 A HA 0.396 4.716 4.320 0.000 0.000 0.239 70 A C 0.313 177.864 177.584 -0.055 0.000 1.043 70 A CA 0.437 52.475 52.037 0.001 0.000 0.756 70 A CB -0.123 18.869 19.000 -0.013 0.000 0.963 70 A HN 0.385 nan 8.150 nan 0.000 0.511 71 E N 1.128 121.306 120.200 -0.036 0.000 2.313 71 E HA 0.502 4.852 4.350 0.000 0.000 0.272 71 E C 0.413 176.967 176.600 -0.077 0.000 1.038 71 E CA 0.195 56.554 56.400 -0.069 0.000 0.863 71 E CB 1.540 31.234 29.700 -0.011 0.000 1.060 71 E HN 0.834 nan 8.360 nan 0.000 0.402 72 T N -2.137 112.354 114.554 -0.105 0.000 2.812 72 T HA 0.264 4.614 4.350 0.000 0.000 0.294 72 T C 1.076 175.719 174.700 -0.096 0.000 1.159 72 T CA -0.588 61.458 62.100 -0.091 0.000 1.008 72 T CB 1.170 69.978 68.868 -0.100 0.000 1.289 72 T HN 0.176 nan 8.240 nan 0.000 0.514 73 T N 0.718 115.215 114.554 -0.095 0.000 2.665 73 T HA -0.113 4.237 4.350 0.000 0.000 0.268 73 T C 2.041 176.669 174.700 -0.120 0.000 1.035 73 T CA 1.727 63.753 62.100 -0.123 0.000 1.151 73 T CB -0.330 68.468 68.868 -0.118 0.000 0.862 73 T HN 0.549 nan 8.240 nan 0.000 0.438 74 R N 1.044 121.484 120.500 -0.099 0.000 2.066 74 R HA -0.067 4.273 4.340 0.000 0.000 0.232 74 R C 3.020 179.269 176.300 -0.085 0.000 1.131 74 R CA 1.726 57.775 56.100 -0.085 0.000 0.955 74 R CB -0.436 29.820 30.300 -0.074 0.000 0.851 74 R HN 0.500 nan 8.270 nan 0.000 0.432 75 S N 0.370 115.995 115.700 -0.125 0.000 2.423 75 S HA -0.067 4.403 4.470 0.000 0.000 0.231 75 S C 1.858 176.438 174.600 -0.034 0.000 1.014 75 S CA 0.906 59.017 58.200 -0.148 0.000 0.965 75 S CB -0.001 62.937 63.200 -0.437 0.000 0.785 75 S HN 0.135 nan 8.310 nan 0.000 0.495 76 M N 1.066 120.634 119.600 -0.053 0.000 2.618 76 M HA 0.216 4.696 4.480 0.000 0.000 0.240 76 M C 1.607 177.883 176.300 -0.040 0.000 1.123 76 M CA 0.781 56.065 55.300 -0.027 0.000 1.060 76 M CB -1.440 31.129 32.600 -0.052 0.000 1.535 76 M HN 0.637 nan 8.290 nan 0.000 0.507 77 G N 2.108 110.877 108.800 -0.052 0.000 2.249 77 G HA2 -0.236 3.724 3.960 0.000 0.000 0.273 77 G HA3 -0.236 3.724 3.960 0.000 0.000 0.273 77 G C -0.022 174.824 174.900 -0.090 0.000 1.036 77 G CA -0.083 44.987 45.100 -0.049 0.000 0.824 77 G HN 0.454 nan 8.290 nan 0.000 0.504 78 L N -0.563 120.546 121.223 -0.190 0.000 2.331 78 L HA 0.541 4.881 4.340 0.000 0.000 0.278 78 L C 1.414 178.120 176.870 -0.272 0.000 1.106 78 L CA 0.019 54.626 54.840 -0.388 0.000 0.824 78 L CB 1.451 43.081 42.059 -0.716 0.000 1.142 78 L HN 0.233 nan 8.230 nan 0.000 0.443 79 A N 3.706 126.444 122.820 -0.136 0.000 2.415 79 A HA 0.257 4.577 4.320 0.000 0.000 0.248 79 A C -0.017 177.627 177.584 0.100 0.000 1.299 79 A CA -0.064 51.984 52.037 0.018 0.000 0.899 79 A CB -0.372 18.686 19.000 0.098 0.000 0.997 79 A HN 0.729 nan 8.150 nan 0.000 0.506 80 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 80 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 80 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 80 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 80 Y HN 0.000 nan 8.280 nan 0.000 0.758