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 1jb0_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 0.000 177.543 177.584 -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 0.333 119.414 119.070 0.018 0.000 2.607 2 H HA 0.506 5.062 4.556 0.000 0.000 0.367 2 H C 0.051 175.409 175.328 0.049 0.000 1.181 2 H CA 0.523 56.594 56.048 0.038 0.000 1.402 2 H CB 0.804 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 2.473 117.164 114.554 0.229 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 61.558 62.100 0.177 0.000 0.996 3 T CB 0.617 69.583 68.868 0.164 0.000 0.927 3 T HN 0.214 nan 8.240 nan 0.000 0.456 4 V N 5.359 125.349 119.914 0.127 0.000 2.376 4 V HA 0.468 4.588 4.120 0.000 0.000 0.287 4 V C -0.280 175.844 176.094 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 4.230 124.681 120.400 0.084 0.000 2.164 5 K HA 0.720 5.040 4.320 0.000 0.000 0.258 5 K C -1.027 175.502 176.600 -0.119 0.000 0.951 5 K CA -0.741 55.514 56.287 -0.055 0.000 0.844 5 K CB 2.674 35.138 32.500 -0.060 0.000 1.099 5 K HN 0.454 nan 8.250 nan 0.000 0.435 6 I N 2.916 123.337 120.570 -0.249 0.000 2.382 6 I HA 0.252 4.422 4.170 0.000 0.000 0.286 6 I C -0.517 175.408 176.117 -0.321 0.000 1.002 6 I CA -0.581 60.598 61.300 -0.202 0.000 1.135 6 I CB 0.689 38.568 38.000 -0.201 0.000 1.288 6 I HN 0.385 nan 8.210 nan 0.000 0.448 7 Y N 3.089 123.341 120.300 -0.080 0.000 2.326 7 Y HA 0.189 4.739 4.550 0.000 0.000 0.324 7 Y C 1.363 177.217 175.900 -0.076 0.000 1.291 7 Y CA -0.367 57.705 58.100 -0.048 0.000 1.348 7 Y CB 0.659 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 -2.048 118.445 120.400 0.155 0.000 2.338 8 D HA -0.090 4.550 4.640 0.000 0.000 0.239 8 D C 0.982 177.455 176.300 0.288 0.000 1.095 8 D CA 0.575 54.692 54.000 0.195 0.000 0.888 8 D CB -0.879 40.117 40.800 0.327 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 0.927 175.716 174.700 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 67.819 68.868 0.114 0.000 1.002 9 T HN 0.301 nan 8.240 nan 0.000 0.542 10 C N 3.013 122.390 119.300 0.129 0.000 2.634 10 C HA 0.428 4.888 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 -0.979 58.087 59.018 0.081 0.000 1.756 10 C CB -1.368 26.332 27.740 -0.066 0.000 2.589 10 C HN 0.752 nan 8.230 nan 0.000 0.602 11 I N 3.759 124.402 120.570 0.122 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 -0.729 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 -1.938 117.384 119.300 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 1.179 60.211 59.018 0.023 0.000 1.773 13 C CB -1.046 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 -2.839 111.721 114.554 0.009 0.000 6.974 14 T HA -0.380 3.970 4.350 0.000 0.000 0.287 14 T C 0.768 175.465 174.700 -0.005 0.000 2.146 14 T CA 1.804 63.905 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 2.509 58.305 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 -1.920 117.366 119.300 -0.023 0.000 2.413 16 C HA -0.094 4.366 4.460 0.000 0.000 0.277 16 C C 2.440 177.417 174.990 -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 0.465 120.959 120.500 -0.011 0.000 2.310 18 R HA 0.275 4.615 4.340 0.000 0.000 0.202 18 R C 1.623 177.918 176.300 -0.009 0.000 0.933 18 R CA 0.937 57.032 56.100 -0.008 0.000 1.054 18 R CB -0.223 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 0.987 123.799 122.820 -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 3.117 122.410 119.300 -0.013 0.000 2.592 20 C HA 0.261 4.721 4.460 0.000 0.000 0.408 20 C C -0.220 174.766 174.990 -0.006 0.000 1.436 20 C CA -0.552 58.460 59.018 -0.010 0.000 1.595 20 C CB 0.101 27.834 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 0.771 178.071 177.300 -0.001 0.000 1.191 21 P CA 1.355 64.454 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 -4.925 109.628 114.554 -0.001 0.000 3.091 22 T HA 0.172 4.522 4.350 0.000 0.000 0.277 22 T C 0.222 174.920 174.700 -0.005 0.000 0.996 22 T CA 0.047 62.145 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 0.555 120.952 120.400 -0.005 0.000 2.828 23 D HA -0.138 4.502 4.640 0.000 0.000 0.241 23 D C 0.571 176.866 176.300 -0.008 0.000 1.142 23 D CA 0.527 54.523 54.000 -0.007 0.000 0.755 23 D CB -1.459 39.337 40.800 -0.007 0.000 1.014 23 D HN 0.317 nan 8.370 nan 0.000 0.420 24 V N 0.520 120.430 119.914 -0.007 0.000 3.174 24 V HA 0.163 4.283 4.120 0.000 0.000 0.254 24 V C 1.344 177.430 176.094 -0.014 0.000 1.120 24 V CA 0.770 63.066 62.300 -0.008 0.000 1.114 24 V CB -0.039 31.784 31.823 0.000 0.000 0.756 24 V HN 0.388 nan 8.190 nan 0.000 0.467 25 L N 0.830 122.043 121.223 -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 -0.436 54.390 54.840 -0.023 0.000 0.818 25 L CB 1.826 43.869 42.059 -0.027 0.000 1.306 25 L HN 0.261 nan 8.230 nan 0.000 0.430 26 E N 1.285 121.469 120.200 -0.027 0.000 2.412 26 E HA 0.489 4.839 4.350 0.000 0.000 0.279 26 E C -1.662 174.923 176.600 -0.025 0.000 0.984 26 E CA -1.058 55.330 56.400 -0.021 0.000 0.788 26 E CB 1.843 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 2.170 121.762 119.600 -0.014 0.000 2.216 27 M HA 0.355 4.835 4.480 0.000 0.000 0.356 27 M C 0.027 176.327 176.300 0.000 0.000 1.205 27 M CA -0.879 54.416 55.300 -0.007 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 1.676 121.591 119.914 0.002 0.000 2.962 28 V HA 0.750 4.870 4.120 0.000 0.000 0.313 28 V C -2.824 173.312 176.094 0.069 0.000 1.099 28 V CA -2.500 59.812 62.300 0.019 0.000 0.971 28 V CB 1.899 33.719 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 0.104 31.855 31.700 0.085 0.000 0.795 30 W N 3.596 124.896 121.300 -0.001 0.000 3.372 30 W HA 0.208 4.868 4.660 -0.000 0.000 0.315 30 W C -0.242 176.279 176.519 0.002 0.000 1.223 30 W CA -0.647 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 0.867 120.995 120.400 -0.453 0.000 2.349 31 D HA 0.089 4.729 4.640 0.000 0.000 0.214 31 D C 1.536 177.346 176.300 -0.817 0.000 1.063 31 D CA 0.407 54.124 54.000 -0.473 0.000 0.847 31 D CB -0.155 40.467 40.800 -0.297 0.000 0.933 31 D HN 0.599 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 0.852 175.202 174.900 -0.916 0.000 1.131 32 G CA 0.883 44.857 45.100 -1.877 0.000 0.785 32 G HN 0.564 nan 8.290 nan 0.000 0.539 33 C N -2.818 116.172 119.300 -0.516 0.000 3.241 33 C HA 0.744 5.204 4.460 0.000 0.000 0.312 33 C C 1.131 176.085 174.990 -0.060 0.000 1.350 33 C CA -1.222 57.726 59.018 -0.117 0.000 1.415 33 C CB 1.723 29.547 27.740 0.140 0.000 1.770 33 C HN 0.062 nan 8.230 nan 0.000 0.466 34 K N 1.685 122.072 120.400 -0.021 0.000 2.113 34 K HA -0.059 4.261 4.320 0.000 0.000 0.208 34 K C 1.939 178.545 176.600 0.009 0.000 1.047 34 K CA 2.481 58.761 56.287 -0.013 0.000 0.928 34 K CB -0.647 31.853 32.500 -0.001 0.000 0.716 34 K HN 0.976 nan 8.250 nan 0.000 0.446 35 A N -0.543 122.301 122.820 0.040 0.000 2.168 35 A HA 0.195 4.515 4.320 0.000 0.000 0.215 35 A C 1.348 178.969 177.584 0.062 0.000 1.152 35 A CA 0.927 52.995 52.037 0.052 0.000 0.716 35 A CB -0.745 18.296 19.000 0.067 0.000 0.794 35 A HN 0.535 nan 8.150 nan 0.000 0.465 36 G N -0.493 108.346 108.800 0.064 0.000 2.273 36 G HA2 -0.209 3.751 3.960 0.000 0.000 0.280 36 G HA3 -0.209 3.751 3.960 0.000 0.000 0.280 36 G C -0.183 174.808 174.900 0.151 0.000 1.047 36 G CA 0.538 45.680 45.100 0.069 0.000 0.869 36 G HN 1.393 nan 8.290 nan 0.000 0.502 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 -1.086 175.074 176.000 0.266 0.000 0.989 37 Q CA -1.212 54.734 55.803 0.239 0.000 0.864 37 Q CB 1.933 30.743 28.738 0.120 0.000 1.444 37 Q HN 0.538 nan 8.270 nan 0.000 0.388 38 I N 0.788 121.417 120.570 0.098 0.000 2.785 38 I HA 0.816 4.986 4.170 0.000 0.000 0.302 38 I C -0.868 175.169 176.117 -0.134 0.000 1.069 38 I CA -1.032 60.175 61.300 -0.155 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 4.071 126.804 122.820 -0.144 0.000 2.351 39 A HA 0.647 4.967 4.320 0.000 0.000 0.257 39 A C -0.419 177.085 177.584 -0.133 0.000 1.087 39 A CA -0.105 51.871 52.037 -0.102 0.000 0.798 39 A CB 0.886 19.837 19.000 -0.081 0.000 1.033 39 A HN 0.613 nan 8.150 nan 0.000 0.488 40 S N -0.691 114.953 115.700 -0.094 0.000 2.546 40 S HA 0.584 5.054 4.470 0.000 0.000 0.274 40 S C -0.425 174.136 174.600 -0.064 0.000 1.121 40 S CA 0.034 58.178 58.200 -0.094 0.000 0.887 40 S CB 1.347 64.499 63.200 -0.081 0.000 1.094 40 S HN 1.582 nan 8.310 nan 0.000 0.474 41 S N 3.408 119.072 115.700 -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 -0.884 57.293 58.200 -0.039 0.000 1.150 41 S CB 0.830 64.011 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 0.298 63.382 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 1.186 177.479 176.300 -0.011 0.000 1.205 43 R CA 0.081 56.172 56.100 -0.015 0.000 1.235 43 R CB -0.123 30.169 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 0.976 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 1.692 121.877 120.200 -0.024 0.000 2.409 45 E HA -0.153 4.197 4.350 0.000 0.000 0.198 45 E C 0.586 177.159 176.600 -0.044 0.000 1.024 45 E CA 0.961 57.336 56.400 -0.041 0.000 0.861 45 E CB -0.318 29.360 29.700 -0.035 0.000 0.788 45 E HN 0.504 nan 8.360 nan 0.000 0.521 46 D N 0.406 120.789 120.400 -0.028 0.000 2.369 46 D HA 0.042 4.682 4.640 0.000 0.000 0.211 46 D C -0.044 176.251 176.300 -0.009 0.000 1.077 46 D CA -0.124 53.862 54.000 -0.023 0.000 0.842 46 D CB -0.027 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 2.246 121.548 119.300 0.004 0.000 2.651 47 C HA 0.124 4.584 4.460 0.000 0.000 0.410 47 C C 2.196 177.251 174.990 0.109 0.000 1.372 47 C CA -0.435 58.618 59.018 0.059 0.000 1.707 47 C CB -0.561 27.239 27.740 0.100 0.000 2.501 47 C HN 0.247 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 1.563 177.807 176.094 0.250 0.000 1.203 48 V CA 1.086 63.478 62.300 0.153 0.000 1.133 48 V CB -0.854 31.009 31.823 0.066 0.000 0.802 48 V HN 1.718 nan 8.190 nan 0.000 0.459 49 G N 0.544 109.449 108.800 0.174 0.000 2.137 49 G HA2 -0.346 3.615 3.960 0.000 0.000 0.237 49 G HA3 -0.346 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 0.723 45.764 45.100 -0.097 0.000 0.702 49 G HN 1.359 nan 8.290 nan 0.000 0.515 50 C N -1.138 118.149 119.300 -0.022 0.000 2.419 50 C HA 0.358 4.818 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 -0.872 119.495 120.400 -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 0.873 57.120 56.287 -0.067 0.000 0.897 51 K CB -1.180 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 -0.041 120.437 120.500 -0.038 0.000 2.120 52 R HA -0.173 4.168 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 -0.553 29.734 30.300 -0.021 0.000 0.866 52 R HN 0.688 nan 8.270 nan 0.000 0.446 53 C N 0.423 119.697 119.300 -0.043 0.000 2.418 53 C HA -0.077 4.383 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 0.812 59.801 59.018 -0.047 0.000 1.736 53 C CB -1.095 26.617 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 2.278 178.820 176.600 -0.096 0.000 1.000 54 E CA 2.043 58.373 56.400 -0.116 0.000 0.804 54 E CB -0.574 29.041 29.700 -0.142 0.000 0.740 54 E HN 0.709 nan 8.360 nan 0.000 0.454 55 T N 0.715 115.227 114.554 -0.070 0.000 2.759 55 T HA -0.173 4.177 4.350 0.000 0.000 0.269 55 T C 1.887 176.560 174.700 -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 -0.202 122.592 122.820 -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 -0.623 18.360 19.000 -0.029 0.000 0.814 56 A HN 0.572 nan 8.150 nan 0.000 0.464 57 C N 1.604 120.868 119.300 -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 -1.074 57.906 59.018 -0.064 0.000 1.707 57 C CB 0.180 27.863 27.740 -0.096 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 0.587 177.877 177.300 -0.018 0.000 1.157 58 P CA 0.643 63.731 63.100 -0.020 0.000 0.799 58 P CB -0.290 31.406 31.700 -0.006 0.000 0.809 59 T N -1.021 113.518 114.554 -0.024 0.000 2.928 59 T HA 0.025 4.375 4.350 0.000 0.000 0.305 59 T C 0.065 174.758 174.700 -0.013 0.000 1.035 59 T CA -0.473 61.620 62.100 -0.011 0.000 1.145 59 T CB 0.022 68.886 68.868 -0.005 0.000 0.963 59 T HN -0.127 nan 8.240 nan 0.000 0.545 60 D N 2.730 123.148 120.400 0.029 0.000 2.383 60 D HA 0.284 4.924 4.640 0.000 0.000 0.245 60 D C -0.551 175.828 176.300 0.131 0.000 1.263 60 D CA 0.106 54.151 54.000 0.074 0.000 0.936 60 D CB -1.000 39.844 40.800 0.073 0.000 1.053 60 D HN 0.592 nan 8.370 nan 0.000 0.507 61 F N 2.295 122.228 119.950 -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 -0.696 57.274 58.000 -0.050 0.000 1.659 61 F CB -0.708 38.251 39.000 -0.069 0.000 2.655 61 F HN 0.292 nan 8.300 nan 0.000 0.724 62 L N 5.183 125.863 121.223 -0.905 0.000 2.870 62 L HA -0.221 4.119 4.340 0.000 0.000 0.330 62 L C 1.345 178.050 176.870 -0.275 0.000 1.240 62 L CA 1.273 55.769 54.840 -0.575 0.000 0.847 62 L CB -0.216 41.389 42.059 -0.758 0.000 1.111 62 L HN 0.714 nan 8.230 nan 0.000 0.542 63 S N 2.233 117.864 115.700 -0.114 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 -0.109 58.112 58.200 0.035 0.000 0.913 63 S CB 0.276 63.488 63.200 0.021 0.000 0.800 63 S HN 0.519 nan 8.310 nan 0.000 0.505 64 I N 1.912 122.482 120.570 -0.000 0.000 2.404 64 I HA 0.587 4.757 4.170 0.000 0.000 0.293 64 I C -0.906 175.193 176.117 -0.029 0.000 0.992 64 I CA -0.952 60.352 61.300 0.005 0.000 1.149 64 I CB 1.298 39.271 38.000 -0.044 0.000 1.315 64 I HN -0.083 nan 8.210 nan 0.000 0.446 65 R N 5.541 126.061 120.500 0.034 0.000 2.575 65 R HA 0.627 4.967 4.340 0.000 0.000 0.293 65 R C -1.972 174.212 176.300 -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 0.029 0.000 1.184 65 R HN 0.408 nan 8.270 nan 0.000 0.445 66 V N 5.777 125.493 119.914 -0.331 0.000 2.328 66 V HA 0.384 4.504 4.120 0.000 0.000 0.278 66 V C -1.075 174.799 176.094 -0.368 0.000 1.021 66 V CA -0.637 61.519 62.300 -0.240 0.000 0.838 66 V CB 0.945 32.671 31.823 -0.161 0.000 0.999 66 V HN 0.654 nan 8.190 nan 0.000 0.447 67 Y N 4.684 124.985 120.300 0.002 0.000 2.417 67 Y HA 0.515 5.065 4.550 0.000 0.000 0.336 67 Y C 0.398 176.295 175.900 -0.005 0.000 0.961 67 Y CA -0.925 57.178 58.100 0.005 0.000 1.215 67 Y CB 0.792 39.274 38.460 0.037 0.000 1.120 67 Y HN 0.460 nan 8.280 nan 0.000 0.499 68 L N 3.780 125.011 121.223 0.013 0.000 2.540 68 L HA 0.239 4.579 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 0.047 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 1.535 110.603 108.800 0.446 0.000 3.257 69 G HA2 0.648 4.608 3.960 0.000 0.000 0.205 69 G HA3 0.648 4.608 3.960 0.000 0.000 0.205 69 G C -0.788 174.194 174.900 0.137 0.000 1.234 69 G CA -0.276 44.954 45.100 0.217 0.000 0.918 69 G HN 0.775 nan 8.290 nan 0.000 0.602 70 A N 0.106 122.954 122.820 0.048 0.000 2.584 70 A HA 0.395 4.715 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 0.438 52.476 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 1.127 121.305 120.200 -0.036 0.000 2.313 71 E HA 0.501 4.851 4.350 0.000 0.000 0.272 71 E C 0.414 176.968 176.600 -0.078 0.000 1.038 71 E CA 0.196 56.554 56.400 -0.069 0.000 0.863 71 E CB 1.540 31.233 29.700 -0.011 0.000 1.060 71 E HN 0.834 nan 8.360 nan 0.000 0.402 72 T N -2.135 112.356 114.554 -0.105 0.000 2.812 72 T HA 0.265 4.615 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 0.715 115.212 114.554 -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 1.724 63.750 62.100 -0.123 0.000 1.151 73 T CB -0.329 68.468 68.868 -0.117 0.000 0.862 73 T HN 0.549 nan 8.240 nan 0.000 0.438 74 R N 1.043 121.483 120.500 -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 1.725 57.774 56.100 -0.085 0.000 0.955 74 R CB -0.435 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 0.371 115.996 115.700 -0.125 0.000 2.423 75 S HA -0.067 4.403 4.470 0.000 0.000 0.231 75 S C 1.858 176.437 174.600 -0.034 0.000 1.014 75 S CA 0.907 59.018 58.200 -0.148 0.000 0.965 75 S CB -0.001 62.936 63.200 -0.438 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 56.064 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 2.109 110.877 108.800 -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 -0.021 174.824 174.900 -0.091 0.000 1.036 77 G CA -0.083 44.988 45.100 -0.049 0.000 0.824 77 G HN 0.454 nan 8.290 nan 0.000 0.504 78 L N -0.565 120.544 121.223 -0.190 0.000 2.331 78 L HA 0.540 4.880 4.340 0.000 0.000 0.278 78 L C 1.414 178.121 176.870 -0.272 0.000 1.106 78 L CA 0.020 54.627 54.840 -0.388 0.000 0.824 78 L CB 1.450 43.080 42.059 -0.715 0.000 1.142 78 L HN 0.233 nan 8.230 nan 0.000 0.443 79 A N 3.704 126.442 122.820 -0.136 0.000 2.415 79 A HA 0.257 4.577 4.320 0.000 0.000 0.248 79 A C -0.018 177.626 177.584 0.100 0.000 1.299 79 A CA -0.064 51.983 52.037 0.018 0.000 0.899 79 A CB -0.371 18.687 19.000 0.097 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