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 1cxz_1_B DATA FIRST_RESID 13 DATA SEQUENCE WSLLEQLGLA GADLAAPGVQ QQLELERERL RREIRKELKL KEGAENLRRA DATA SEQUENCE TTDLGRSLGP VELLLRGSSR RLDLLHQQLQ ELHAHV 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 13 W HA 0.000 nan 4.660 nan 0.000 0.303 13 W C 0.000 176.530 176.519 0.018 0.000 1.175 13 W CA 0.000 57.354 57.345 0.015 0.000 1.226 13 W CB 0.000 29.470 29.460 0.017 0.000 1.126 14 S N 2.903 118.027 115.700 -0.960 0.000 2.784 14 S HA -0.034 4.436 4.470 0.000 0.000 0.322 14 S C 1.034 175.255 174.600 -0.633 0.000 1.234 14 S CA 0.707 58.195 58.200 -1.187 0.000 1.064 14 S CB 0.429 63.231 63.200 -0.664 0.000 0.787 14 S HN 0.506 nan 8.310 nan 0.000 0.506 15 L N 6.474 127.358 121.223 -0.565 0.000 2.201 15 L HA 0.074 4.414 4.340 0.000 0.000 0.212 15 L C 1.811 178.563 176.870 -0.195 0.000 1.105 15 L CA 1.550 56.225 54.840 -0.273 0.000 0.775 15 L CB -0.466 41.490 42.059 -0.173 0.000 0.913 15 L HN 0.847 nan 8.230 nan 0.000 0.440 16 L N -1.130 119.964 121.223 -0.214 0.000 2.109 16 L HA -0.107 4.233 4.340 0.000 0.000 0.207 16 L C 2.522 179.309 176.870 -0.138 0.000 1.086 16 L CA 0.840 55.590 54.840 -0.150 0.000 0.760 16 L CB -0.595 41.377 42.059 -0.145 0.000 0.910 16 L HN 0.234 nan 8.230 nan 0.000 0.437 17 E N 0.126 120.226 120.200 -0.166 0.000 2.106 17 E HA -0.202 4.148 4.350 0.000 0.000 0.192 17 E C 2.176 178.717 176.600 -0.099 0.000 0.984 17 E CA 1.003 57.330 56.400 -0.122 0.000 0.806 17 E CB -0.029 29.595 29.700 -0.126 0.000 0.750 17 E HN 0.583 nan 8.360 nan 0.000 0.458 18 Q N -0.010 119.720 119.800 -0.117 0.000 2.119 18 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 18 Q C 2.045 178.006 176.000 -0.065 0.000 0.972 18 Q CA 0.769 56.523 55.803 -0.082 0.000 0.847 18 Q CB 0.042 28.727 28.738 -0.088 0.000 0.903 18 Q HN 0.242 nan 8.270 nan 0.000 0.433 19 L N -0.499 120.681 121.223 -0.073 0.000 2.591 19 L HA 0.167 4.507 4.340 0.000 0.000 0.228 19 L C 0.997 177.835 176.870 -0.053 0.000 1.133 19 L CA 0.217 55.023 54.840 -0.057 0.000 0.880 19 L CB -0.113 41.911 42.059 -0.058 0.000 1.033 19 L HN 0.366 nan 8.230 nan 0.000 0.450 20 G N 0.637 109.403 108.800 -0.057 0.000 2.179 20 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 20 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 20 G C 0.627 175.494 174.900 -0.055 0.000 1.010 20 G CA 0.370 45.440 45.100 -0.050 0.000 0.736 20 G HN 0.405 nan 8.290 nan 0.000 0.513 21 L N -0.436 120.746 121.223 -0.069 0.000 2.628 21 L HA 0.403 4.743 4.340 0.000 0.000 0.229 21 L C 2.818 179.634 176.870 -0.091 0.000 1.137 21 L CA 0.507 55.301 54.840 -0.077 0.000 0.909 21 L CB -0.323 41.685 42.059 -0.085 0.000 1.137 21 L HN 0.337 nan 8.230 nan 0.000 0.470 22 A N 1.163 123.933 122.820 -0.083 0.000 1.887 22 A HA -0.284 4.036 4.320 0.000 0.000 0.225 22 A C 1.821 179.359 177.584 -0.077 0.000 1.464 22 A CA 2.332 54.321 52.037 -0.079 0.000 0.717 22 A CB -1.164 17.800 19.000 -0.060 0.000 0.848 22 A HN 0.454 nan 8.150 nan 0.000 0.477 23 G N -1.746 107.017 108.800 -0.062 0.000 4.433 23 G HA2 0.566 4.526 3.960 0.000 0.000 0.304 23 G HA3 0.566 4.526 3.960 0.000 0.000 0.304 23 G C 0.031 174.896 174.900 -0.058 0.000 1.254 23 G CA 0.704 45.770 45.100 -0.056 0.000 0.999 23 G HN 0.860 nan 8.290 nan 0.000 0.576 24 A N -0.072 122.704 122.820 -0.074 0.000 2.256 24 A HA 0.600 4.920 4.320 0.000 0.000 0.318 24 A C -0.338 177.201 177.584 -0.076 0.000 1.103 24 A CA -0.558 51.439 52.037 -0.067 0.000 0.860 24 A CB 0.890 19.850 19.000 -0.066 0.000 1.182 24 A HN 0.160 nan 8.150 nan 0.000 0.501 25 D N 1.044 121.409 120.400 -0.058 0.000 2.359 25 D HA 0.217 4.857 4.640 0.000 0.000 0.250 25 D C 0.743 177.006 176.300 -0.063 0.000 1.264 25 D CA 0.042 54.010 54.000 -0.053 0.000 0.911 25 D CB 0.060 40.839 40.800 -0.035 0.000 1.056 25 D HN 0.395 nan 8.370 nan 0.000 0.499 26 L N 2.850 124.020 121.223 -0.089 0.000 2.478 26 L HA 0.024 4.364 4.340 0.000 0.000 0.223 26 L C 2.211 179.054 176.870 -0.044 0.000 1.140 26 L CA 0.487 55.270 54.840 -0.095 0.000 0.842 26 L CB -0.168 41.774 42.059 -0.194 0.000 0.953 26 L HN 0.388 nan 8.230 nan 0.000 0.452 27 A N 0.478 123.280 122.820 -0.030 0.000 2.119 27 A HA 0.274 4.594 4.320 0.000 0.000 0.216 27 A C 1.473 179.049 177.584 -0.013 0.000 1.152 27 A CA 0.503 52.532 52.037 -0.012 0.000 0.708 27 A CB -0.325 18.671 19.000 -0.007 0.000 0.805 27 A HN 0.288 nan 8.150 nan 0.000 0.460 28 A N 0.942 123.751 122.820 -0.019 0.000 2.531 28 A HA 0.391 4.711 4.320 0.000 0.000 0.236 28 A C -0.411 177.165 177.584 -0.013 0.000 1.062 28 A CA -0.434 51.593 52.037 -0.016 0.000 0.760 28 A CB 0.058 19.046 19.000 -0.020 0.000 0.995 28 A HN 0.285 nan 8.150 nan 0.000 0.501 29 P HA -0.207 nan 4.420 nan 0.000 0.215 29 P C 1.593 178.888 177.300 -0.008 0.000 1.157 29 P CA 2.162 65.257 63.100 -0.007 0.000 0.874 29 P CB -0.139 31.557 31.700 -0.006 0.000 0.790 30 G N 0.253 109.047 108.800 -0.011 0.000 2.421 30 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 30 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 30 G C 1.808 176.700 174.900 -0.013 0.000 1.171 30 G CA 1.022 46.115 45.100 -0.011 0.000 0.775 30 G HN 0.182 nan 8.290 nan 0.000 0.543 31 V N 0.534 120.437 119.914 -0.018 0.000 2.343 31 V HA -0.198 3.922 4.120 0.000 0.000 0.247 31 V C 2.969 179.054 176.094 -0.015 0.000 1.051 31 V CA 1.858 64.144 62.300 -0.023 0.000 1.036 31 V CB -0.430 31.372 31.823 -0.035 0.000 0.654 31 V HN 0.310 nan 8.190 nan 0.000 0.451 32 Q N -0.339 119.455 119.800 -0.010 0.000 2.170 32 Q HA -0.230 4.110 4.340 0.000 0.000 0.203 32 Q C 2.273 178.275 176.000 0.003 0.000 0.976 32 Q CA 1.628 57.431 55.803 -0.000 0.000 0.858 32 Q CB -0.201 28.538 28.738 0.001 0.000 0.907 32 Q HN 0.725 nan 8.270 nan 0.000 0.433 33 Q N -0.093 119.707 119.800 -0.001 0.000 2.096 33 Q HA -0.111 4.229 4.340 0.000 0.000 0.197 33 Q C 2.080 178.080 176.000 -0.000 0.000 0.964 33 Q CA 0.742 56.545 55.803 0.001 0.000 0.838 33 Q CB -0.003 28.734 28.738 -0.002 0.000 0.906 33 Q HN 0.371 nan 8.270 nan 0.000 0.444 34 Q N 0.747 120.545 119.800 -0.005 0.000 2.124 34 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 34 Q C 1.985 177.984 176.000 -0.003 0.000 0.977 34 Q CA 0.967 56.766 55.803 -0.007 0.000 0.850 34 Q CB 0.066 28.796 28.738 -0.013 0.000 0.901 34 Q HN 0.387 nan 8.270 nan 0.000 0.429 35 L N 0.389 121.613 121.223 0.001 0.000 2.109 35 L HA -0.124 4.216 4.340 0.000 0.000 0.207 35 L C 2.572 179.453 176.870 0.019 0.000 1.086 35 L CA 0.758 55.605 54.840 0.012 0.000 0.760 35 L CB -0.465 41.607 42.059 0.021 0.000 0.910 35 L HN 0.239 nan 8.230 nan 0.000 0.437 36 E N 0.666 120.876 120.200 0.017 0.000 2.110 36 E HA -0.166 4.184 4.350 0.000 0.000 0.193 36 E C 2.328 178.937 176.600 0.015 0.000 0.988 36 E CA 1.084 57.496 56.400 0.020 0.000 0.804 36 E CB -0.083 29.627 29.700 0.017 0.000 0.745 36 E HN 0.456 nan 8.360 nan 0.000 0.458 37 L N 0.790 122.018 121.223 0.009 0.000 2.056 37 L HA -0.166 4.174 4.340 0.000 0.000 0.207 37 L C 2.430 179.303 176.870 0.005 0.000 1.078 37 L CA 1.044 55.887 54.840 0.005 0.000 0.749 37 L CB -0.318 41.742 42.059 0.001 0.000 0.901 37 L HN 0.034 nan 8.230 nan 0.000 0.433 38 E N 0.203 120.406 120.200 0.005 0.000 2.110 38 E HA -0.184 4.166 4.350 0.000 0.000 0.193 38 E C 2.297 178.902 176.600 0.009 0.000 0.988 38 E CA 1.015 57.418 56.400 0.004 0.000 0.804 38 E CB -0.103 29.597 29.700 0.001 0.000 0.745 38 E HN 0.450 nan 8.360 nan 0.000 0.458 39 R N 0.524 121.035 120.500 0.019 0.000 2.092 39 R HA -0.090 4.250 4.340 0.000 0.000 0.231 39 R C 2.252 178.561 176.300 0.014 0.000 1.119 39 R CA 0.756 56.872 56.100 0.025 0.000 0.970 39 R CB -0.039 30.287 30.300 0.043 0.000 0.864 39 R HN 0.067 nan 8.270 nan 0.000 0.440 40 E N 0.803 121.010 120.200 0.012 0.000 2.077 40 E HA -0.184 4.166 4.350 0.000 0.000 0.193 40 E C 1.919 178.519 176.600 -0.000 0.000 0.989 40 E CA 1.005 57.409 56.400 0.007 0.000 0.800 40 E CB -0.085 29.619 29.700 0.007 0.000 0.746 40 E HN 0.201 nan 8.360 nan 0.000 0.452 41 R N 0.395 120.894 120.500 -0.001 0.000 2.080 41 R HA -0.131 4.209 4.340 0.000 0.000 0.236 41 R C 2.689 178.982 176.300 -0.012 0.000 1.137 41 R CA 1.384 57.481 56.100 -0.005 0.000 0.943 41 R CB -0.468 29.829 30.300 -0.005 0.000 0.846 41 R HN 0.156 nan 8.270 nan 0.000 0.431 42 L N 0.259 121.475 121.223 -0.013 0.000 2.043 42 L HA -0.224 4.116 4.340 0.000 0.000 0.212 42 L C 2.843 179.685 176.870 -0.047 0.000 1.075 42 L CA 1.624 56.447 54.840 -0.028 0.000 0.752 42 L CB -0.466 41.580 42.059 -0.020 0.000 0.891 42 L HN 0.266 nan 8.230 nan 0.000 0.432 43 R N -0.377 120.104 120.500 -0.031 0.000 2.081 43 R HA -0.144 4.196 4.340 0.000 0.000 0.235 43 R C 2.463 178.746 176.300 -0.028 0.000 1.131 43 R CA 1.298 57.379 56.100 -0.031 0.000 0.960 43 R CB -0.233 30.061 30.300 -0.009 0.000 0.856 43 R HN 0.364 nan 8.270 nan 0.000 0.436 44 R N 0.282 120.771 120.500 -0.019 0.000 2.092 44 R HA -0.080 4.260 4.340 0.000 0.000 0.231 44 R C 2.098 178.386 176.300 -0.019 0.000 1.119 44 R CA 0.965 57.057 56.100 -0.014 0.000 0.970 44 R CB -0.009 30.286 30.300 -0.008 0.000 0.864 44 R HN 0.242 nan 8.270 nan 0.000 0.440 45 E N 0.801 120.985 120.200 -0.026 0.000 2.077 45 E HA -0.185 4.165 4.350 0.000 0.000 0.193 45 E C 2.095 178.672 176.600 -0.039 0.000 0.989 45 E CA 1.083 57.467 56.400 -0.028 0.000 0.800 45 E CB -0.176 29.507 29.700 -0.029 0.000 0.746 45 E HN 0.381 nan 8.360 nan 0.000 0.452 46 I N 0.792 121.323 120.570 -0.066 0.000 2.179 46 I HA -0.267 3.903 4.170 0.000 0.000 0.242 46 I C 2.860 178.957 176.117 -0.034 0.000 1.088 46 I CA 1.093 62.341 61.300 -0.086 0.000 1.357 46 I CB -0.255 37.642 38.000 -0.171 0.000 1.051 46 I HN 0.018 nan 8.210 nan 0.000 0.409 47 R N 1.339 121.825 120.500 -0.023 0.000 2.081 47 R HA -0.184 4.156 4.340 0.000 0.000 0.235 47 R C 2.255 178.553 176.300 -0.003 0.000 1.131 47 R CA 1.521 57.617 56.100 -0.006 0.000 0.960 47 R CB 0.003 30.301 30.300 -0.004 0.000 0.856 47 R HN 0.282 nan 8.270 nan 0.000 0.436 48 K N -0.158 120.238 120.400 -0.007 0.000 2.057 48 K HA -0.166 4.154 4.320 0.000 0.000 0.206 48 K C 2.038 178.638 176.600 -0.001 0.000 1.050 48 K CA 1.496 57.781 56.287 -0.003 0.000 0.935 48 K CB -0.074 32.423 32.500 -0.005 0.000 0.715 48 K HN 0.048 nan 8.250 nan 0.000 0.439 49 E N 1.425 121.623 120.200 -0.003 0.000 2.110 49 E HA -0.138 4.212 4.350 0.000 0.000 0.193 49 E C 1.785 178.391 176.600 0.008 0.000 0.988 49 E CA 0.731 57.132 56.400 0.002 0.000 0.804 49 E CB -0.157 29.542 29.700 -0.001 0.000 0.745 49 E HN 0.222 nan 8.360 nan 0.000 0.458 50 L N 0.263 121.493 121.223 0.010 0.000 2.042 50 L HA -0.238 4.102 4.340 0.000 0.000 0.210 50 L C 1.922 178.799 176.870 0.012 0.000 1.076 50 L CA 1.707 56.558 54.840 0.017 0.000 0.749 50 L CB -0.108 41.964 42.059 0.021 0.000 0.893 50 L HN 0.054 nan 8.230 nan 0.000 0.432 51 K N -0.357 120.048 120.400 0.009 0.000 2.155 51 K HA -0.150 4.170 4.320 0.000 0.000 0.203 51 K C 2.052 178.656 176.600 0.006 0.000 1.052 51 K CA 1.342 57.633 56.287 0.007 0.000 0.948 51 K CB -0.183 32.320 32.500 0.005 0.000 0.728 51 K HN 0.348 nan 8.250 nan 0.000 0.448 52 L N 1.432 122.659 121.223 0.006 0.000 2.093 52 L HA -0.183 4.157 4.340 0.000 0.000 0.208 52 L C 2.251 179.125 176.870 0.007 0.000 1.085 52 L CA 1.480 56.323 54.840 0.006 0.000 0.755 52 L CB -0.038 42.024 42.059 0.005 0.000 0.904 52 L HN 0.076 nan 8.230 nan 0.000 0.435 53 K N -0.255 120.150 120.400 0.009 0.000 2.025 53 K HA -0.192 4.128 4.320 0.000 0.000 0.207 53 K C 1.933 178.538 176.600 0.008 0.000 1.049 53 K CA 1.815 58.108 56.287 0.009 0.000 0.933 53 K CB -0.033 32.475 32.500 0.013 0.000 0.714 53 K HN 0.455 nan 8.250 nan 0.000 0.438 54 E N -0.640 119.564 120.200 0.008 0.000 2.110 54 E HA -0.145 4.205 4.350 0.000 0.000 0.193 54 E C 2.013 178.616 176.600 0.005 0.000 0.988 54 E CA 1.040 57.444 56.400 0.006 0.000 0.804 54 E CB -0.090 29.614 29.700 0.007 0.000 0.745 54 E HN 0.426 nan 8.360 nan 0.000 0.458 55 G N 1.193 109.996 108.800 0.005 0.000 2.408 55 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 55 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 55 G C 1.694 176.596 174.900 0.004 0.000 1.150 55 G CA 0.689 45.792 45.100 0.004 0.000 0.776 55 G HN 0.327 nan 8.290 nan 0.000 0.542 56 A N 0.763 123.585 122.820 0.004 0.000 1.972 56 A HA 0.013 4.333 4.320 0.000 0.000 0.219 56 A C 2.145 179.732 177.584 0.004 0.000 1.169 56 A CA 2.158 54.198 52.037 0.004 0.000 0.635 56 A CB -0.297 18.706 19.000 0.005 0.000 0.810 56 A HN 0.395 nan 8.150 nan 0.000 0.446 57 E N 0.952 121.154 120.200 0.004 0.000 2.106 57 E HA -0.148 4.202 4.350 0.000 0.000 0.192 57 E C 1.667 178.268 176.600 0.003 0.000 0.984 57 E CA 1.579 57.981 56.400 0.003 0.000 0.806 57 E CB -0.320 29.382 29.700 0.003 0.000 0.750 57 E HN 0.545 nan 8.360 nan 0.000 0.458 58 N N 0.408 119.110 118.700 0.003 0.000 2.120 58 N HA -0.138 4.602 4.740 0.000 0.000 0.188 58 N C 1.865 177.376 175.510 0.002 0.000 1.024 58 N CA 0.959 54.010 53.050 0.002 0.000 0.852 58 N CB -0.374 38.115 38.487 0.002 0.000 1.003 58 N HN 0.252 nan 8.380 nan 0.000 0.424 59 L N 0.958 122.182 121.223 0.002 0.000 2.056 59 L HA -0.080 4.260 4.340 0.000 0.000 0.207 59 L C 2.613 179.484 176.870 0.002 0.000 1.078 59 L CA 1.010 55.851 54.840 0.002 0.000 0.749 59 L CB -0.115 41.945 42.059 0.002 0.000 0.901 59 L HN 0.139 nan 8.230 nan 0.000 0.433 60 R N -0.076 120.425 120.500 0.002 0.000 2.091 60 R HA -0.210 4.130 4.340 0.000 0.000 0.238 60 R C 2.349 178.650 176.300 0.001 0.000 1.136 60 R CA 1.641 57.742 56.100 0.002 0.000 0.959 60 R CB -0.096 30.205 30.300 0.002 0.000 0.856 60 R HN 0.356 nan 8.270 nan 0.000 0.437 61 R N -0.453 120.048 120.500 0.001 0.000 2.092 61 R HA -0.031 4.309 4.340 0.000 0.000 0.231 61 R C 2.305 178.605 176.300 0.001 0.000 1.119 61 R CA 1.223 57.324 56.100 0.001 0.000 0.970 61 R CB -0.232 30.068 30.300 0.001 0.000 0.864 61 R HN 0.233 nan 8.270 nan 0.000 0.440 62 A N 0.317 123.138 122.820 0.001 0.000 1.930 62 A HA -0.123 4.197 4.320 0.000 0.000 0.217 62 A C 2.075 179.659 177.584 0.001 0.000 1.175 62 A CA 1.742 53.779 52.037 0.001 0.000 0.627 62 A CB -0.636 18.365 19.000 0.001 0.000 0.815 62 A HN 0.241 nan 8.150 nan 0.000 0.443 63 T N -0.364 114.191 114.554 0.001 0.000 2.867 63 T HA -0.086 4.264 4.350 0.000 0.000 0.268 63 T C 1.944 176.645 174.700 0.001 0.000 1.057 63 T CA 1.770 63.871 62.100 0.001 0.000 1.136 63 T CB -0.408 68.461 68.868 0.001 0.000 0.874 63 T HN 0.534 nan 8.240 nan 0.000 0.466 64 T N 2.067 116.622 114.554 0.001 0.000 2.788 64 T HA -0.102 4.248 4.350 0.000 0.000 0.268 64 T C 1.531 176.231 174.700 0.000 0.000 1.044 64 T CA 1.159 63.260 62.100 0.001 0.000 1.139 64 T CB -0.318 68.550 68.868 0.000 0.000 0.867 64 T HN 0.368 nan 8.240 nan 0.000 0.454 65 D N 0.680 121.080 120.400 0.001 0.000 2.277 65 D HA 0.057 4.697 4.640 0.000 0.000 0.208 65 D C 1.791 178.092 176.300 0.000 0.000 0.962 65 D CA 0.178 54.178 54.000 0.000 0.000 0.865 65 D CB -0.103 40.697 40.800 0.001 0.000 0.939 65 D HN 0.214 nan 8.370 nan 0.000 0.510 66 L N 0.121 121.345 121.223 0.001 0.000 2.418 66 L HA 0.120 4.460 4.340 0.000 0.000 0.218 66 L C 0.923 177.793 176.870 0.001 0.000 1.125 66 L CA 1.032 55.872 54.840 0.001 0.000 0.835 66 L CB -0.707 41.352 42.059 0.001 0.000 0.953 66 L HN 0.180 nan 8.230 nan 0.000 0.454 67 G N 1.203 110.003 108.800 0.000 0.000 2.212 67 G HA2 -0.231 3.729 3.960 0.000 0.000 0.255 67 G HA3 -0.231 3.729 3.960 0.000 0.000 0.255 67 G C 0.142 175.043 174.900 0.000 0.000 1.062 67 G CA 0.074 45.174 45.100 0.000 0.000 0.815 67 G HN 0.274 nan 8.290 nan 0.000 0.497 68 R N -0.477 120.023 120.500 0.001 0.000 2.923 68 R HA 0.716 5.056 4.340 0.000 0.000 0.252 68 R C 0.389 176.690 176.300 0.001 0.000 1.130 68 R CA -0.526 55.574 56.100 0.001 0.000 1.043 68 R CB 0.587 30.888 30.300 0.001 0.000 1.205 68 R HN 0.328 nan 8.270 nan 0.000 0.495 69 S N 0.493 116.194 115.700 0.001 0.000 2.537 69 S HA 0.093 4.563 4.470 0.000 0.000 0.286 69 S C 1.230 175.830 174.600 0.001 0.000 1.299 69 S CA -0.284 57.916 58.200 0.001 0.000 1.067 69 S CB 0.080 63.281 63.200 0.001 0.000 0.864 69 S HN 0.435 nan 8.310 nan 0.000 0.494 70 L N 5.082 126.306 121.223 0.001 0.000 2.592 70 L HA 0.233 4.573 4.340 0.000 0.000 0.227 70 L C 2.472 179.342 176.870 0.001 0.000 1.127 70 L CA 0.324 55.165 54.840 0.001 0.000 0.884 70 L CB -0.762 41.297 42.059 0.001 0.000 1.065 70 L HN 0.871 nan 8.230 nan 0.000 0.457 71 G N 1.960 110.761 108.800 0.001 0.000 2.514 71 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 71 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 71 G C -0.646 174.255 174.900 0.002 0.000 1.198 71 G CA 0.906 46.007 45.100 0.001 0.000 0.780 71 G HN 0.287 nan 8.290 nan 0.000 0.565 72 P HA -0.080 nan 4.420 nan 0.000 0.215 72 P C 2.182 179.483 177.300 0.003 0.000 1.157 72 P CA 1.641 64.742 63.100 0.002 0.000 0.874 72 P CB -0.216 31.485 31.700 0.002 0.000 0.790 73 V N -0.117 119.798 119.914 0.002 0.000 2.358 73 V HA -0.234 3.886 4.120 0.000 0.000 0.246 73 V C 2.178 178.274 176.094 0.003 0.000 1.047 73 V CA 1.814 64.115 62.300 0.003 0.000 1.035 73 V CB -1.475 30.350 31.823 0.002 0.000 0.658 73 V HN 0.155 nan 8.190 nan 0.000 0.452 74 E N 0.243 120.444 120.200 0.002 0.000 2.110 74 E HA -0.168 4.182 4.350 0.000 0.000 0.193 74 E C 2.234 178.835 176.600 0.003 0.000 0.988 74 E CA 1.051 57.452 56.400 0.002 0.000 0.804 74 E CB -0.160 29.541 29.700 0.001 0.000 0.745 74 E HN 0.339 nan 8.360 nan 0.000 0.458 75 L N 0.391 121.616 121.223 0.003 0.000 2.056 75 L HA -0.136 4.204 4.340 0.000 0.000 0.207 75 L C 2.449 179.322 176.870 0.005 0.000 1.078 75 L CA 1.128 55.970 54.840 0.003 0.000 0.749 75 L CB -0.858 41.203 42.059 0.003 0.000 0.901 75 L HN 0.243 nan 8.230 nan 0.000 0.433 76 L N -0.412 120.814 121.223 0.005 0.000 2.056 76 L HA -0.181 4.159 4.340 0.000 0.000 0.207 76 L C 2.476 179.350 176.870 0.006 0.000 1.078 76 L CA 1.436 56.279 54.840 0.006 0.000 0.749 76 L CB -0.333 41.729 42.059 0.005 0.000 0.901 76 L HN 0.094 nan 8.230 nan 0.000 0.433 77 L N -0.835 120.392 121.223 0.006 0.000 2.042 77 L HA -0.246 4.094 4.340 0.000 0.000 0.210 77 L C 2.801 179.675 176.870 0.007 0.000 1.076 77 L CA 1.473 56.316 54.840 0.006 0.000 0.749 77 L CB -0.444 41.618 42.059 0.005 0.000 0.893 77 L HN 0.246 nan 8.230 nan 0.000 0.432 78 R N -0.558 119.945 120.500 0.006 0.000 2.075 78 R HA -0.095 4.245 4.340 0.000 0.000 0.232 78 R C 2.328 178.633 176.300 0.008 0.000 1.126 78 R CA 1.200 57.304 56.100 0.006 0.000 0.963 78 R CB -0.642 29.660 30.300 0.003 0.000 0.858 78 R HN 0.428 nan 8.270 nan 0.000 0.435 79 G N -0.332 108.473 108.800 0.008 0.000 2.432 79 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 79 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 79 G C 1.396 176.304 174.900 0.013 0.000 1.135 79 G CA 0.825 45.931 45.100 0.010 0.000 0.767 79 G HN 0.302 nan 8.290 nan 0.000 0.550 80 S N 0.145 115.852 115.700 0.012 0.000 2.371 80 S HA -0.049 4.421 4.470 0.000 0.000 0.224 80 S C 2.641 177.253 174.600 0.020 0.000 1.029 80 S CA 1.647 59.856 58.200 0.015 0.000 0.978 80 S CB -0.262 62.946 63.200 0.012 0.000 0.833 80 S HN 0.289 nan 8.310 nan 0.000 0.466 81 S N 0.825 116.537 115.700 0.019 0.000 2.406 81 S HA 0.049 4.519 4.470 0.000 0.000 0.228 81 S C 1.864 176.480 174.600 0.028 0.000 1.020 81 S CA 0.715 58.930 58.200 0.025 0.000 0.965 81 S CB -0.261 62.949 63.200 0.017 0.000 0.798 81 S HN 0.500 nan 8.310 nan 0.000 0.488 82 R N 1.127 121.640 120.500 0.020 0.000 2.092 82 R HA 0.069 4.409 4.340 0.000 0.000 0.231 82 R C 2.495 178.812 176.300 0.028 0.000 1.119 82 R CA 0.988 57.099 56.100 0.019 0.000 0.970 82 R CB -0.065 30.243 30.300 0.013 0.000 0.864 82 R HN 0.227 nan 8.270 nan 0.000 0.440 83 R N 0.248 120.764 120.500 0.028 0.000 2.075 83 R HA -0.055 4.285 4.340 0.000 0.000 0.232 83 R C 2.194 178.514 176.300 0.033 0.000 1.126 83 R CA 1.156 57.273 56.100 0.030 0.000 0.963 83 R CB -0.209 30.103 30.300 0.020 0.000 0.858 83 R HN 0.234 nan 8.270 nan 0.000 0.435 84 L N 0.681 121.927 121.223 0.039 0.000 2.079 84 L HA -0.228 4.112 4.340 0.000 0.000 0.210 84 L C 2.176 179.122 176.870 0.127 0.000 1.081 84 L CA 1.378 56.253 54.840 0.058 0.000 0.752 84 L CB -0.465 41.651 42.059 0.095 0.000 0.896 84 L HN 0.350 nan 8.230 nan 0.000 0.433 85 D N 0.019 120.483 120.400 0.107 0.000 2.084 85 D HA -0.173 4.467 4.640 0.000 0.000 0.194 85 D C 2.313 178.671 176.300 0.098 0.000 0.990 85 D CA 1.370 55.431 54.000 0.102 0.000 0.826 85 D CB 0.083 40.904 40.800 0.035 0.000 0.971 85 D HN 0.291 nan 8.370 nan 0.000 0.453 86 L N 0.626 121.896 121.223 0.077 0.000 2.046 86 L HA -0.170 4.170 4.340 0.000 0.000 0.208 86 L C 2.710 179.666 176.870 0.143 0.000 1.077 86 L CA 0.678 55.589 54.840 0.118 0.000 0.747 86 L CB -0.513 41.616 42.059 0.117 0.000 0.896 86 L HN 0.058 nan 8.230 nan 0.000 0.432 87 L N -1.056 120.205 121.223 0.063 0.000 2.131 87 L HA -0.230 4.110 4.340 0.000 0.000 0.210 87 L C 2.447 179.298 176.870 -0.032 0.000 1.092 87 L CA 1.303 56.137 54.840 -0.010 0.000 0.759 87 L CB -0.686 41.312 42.059 -0.102 0.000 0.903 87 L HN 0.292 nan 8.230 nan 0.000 0.435 88 H N -1.037 118.072 119.070 0.066 0.000 2.436 88 H HA -0.095 4.461 4.556 0.000 0.000 0.294 88 H C 2.371 177.753 175.328 0.089 0.000 1.048 88 H CA 0.917 56.998 56.048 0.055 0.000 1.353 88 H CB 0.264 30.039 29.762 0.022 0.000 1.414 88 H HN 0.342 nan 8.280 nan 0.000 0.536 89 Q N 0.219 120.162 119.800 0.239 0.000 2.079 89 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 89 Q C 2.114 178.365 176.000 0.419 0.000 0.974 89 Q CA 1.359 57.328 55.803 0.275 0.000 0.840 89 Q CB 0.094 28.940 28.738 0.180 0.000 0.898 89 Q HN 0.592 nan 8.270 nan 0.000 0.430 90 Q N 0.122 120.147 119.800 0.375 0.000 2.079 90 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 90 Q C 2.103 178.192 176.000 0.147 0.000 0.974 90 Q CA 0.735 56.677 55.803 0.231 0.000 0.840 90 Q CB -0.103 28.717 28.738 0.136 0.000 0.898 90 Q HN 0.293 nan 8.270 nan 0.000 0.430 91 L N 1.009 122.308 121.223 0.126 0.000 2.093 91 L HA -0.212 4.128 4.340 0.000 0.000 0.208 91 L C 2.210 179.162 176.870 0.135 0.000 1.085 91 L CA 1.910 56.809 54.840 0.098 0.000 0.755 91 L CB -0.460 41.631 42.059 0.053 0.000 0.904 91 L HN 0.298 nan 8.230 nan 0.000 0.435 92 Q N 0.424 120.321 119.800 0.163 0.000 2.079 92 Q HA -0.252 4.088 4.340 0.000 0.000 0.200 92 Q C 2.123 178.220 176.000 0.161 0.000 0.974 92 Q CA 2.130 58.028 55.803 0.158 0.000 0.840 92 Q CB -0.226 28.602 28.738 0.150 0.000 0.898 92 Q HN 0.594 nan 8.270 nan 0.000 0.430 93 E N -0.492 119.817 120.200 0.182 0.000 2.153 93 E HA -0.165 4.185 4.350 0.000 0.000 0.194 93 E C 1.556 178.213 176.600 0.096 0.000 0.988 93 E CA 1.071 57.558 56.400 0.146 0.000 0.811 93 E CB -0.054 29.737 29.700 0.153 0.000 0.746 93 E HN 0.492 nan 8.360 nan 0.000 0.466 94 L N -0.113 121.180 121.223 0.116 0.000 2.375 94 L HA -0.027 4.313 4.340 0.000 0.000 0.215 94 L C 2.629 179.554 176.870 0.092 0.000 1.108 94 L CA 0.476 55.389 54.840 0.122 0.000 0.830 94 L CB -0.507 41.611 42.059 0.099 0.000 0.959 94 L HN 0.316 nan 8.230 nan 0.000 0.457 95 H N 0.901 119.973 119.070 0.003 0.000 2.495 95 H HA -0.048 4.508 4.556 -0.000 0.000 0.287 95 H C 1.934 177.223 175.328 -0.066 0.000 1.033 95 H CA 1.100 57.141 56.048 -0.011 0.000 1.307 95 H CB 0.577 30.342 29.762 0.004 0.000 1.401 95 H HN 0.307 nan 8.280 nan 0.000 0.555 96 A N 0.063 122.750 122.820 -0.222 0.000 2.119 96 A HA -0.093 4.227 4.320 0.000 0.000 0.217 96 A C 0.755 178.040 177.584 -0.499 0.000 1.153 96 A CA 0.799 52.590 52.037 -0.410 0.000 0.692 96 A CB -0.471 18.245 19.000 -0.474 0.000 0.799 96 A HN 0.603 nan 8.150 nan 0.000 0.458 97 H N -1.764 117.267 119.070 -0.064 0.000 2.467 97 H HA 0.548 5.104 4.556 0.000 0.000 0.275 97 H C 0.344 175.639 175.328 -0.055 0.000 1.131 97 H CA 0.024 56.041 56.048 -0.052 0.000 0.989 97 H CB 0.255 30.000 29.762 -0.029 0.000 1.696 97 H HN 0.329 nan 8.280 nan 0.000 0.574 98 V N 0.000 119.899 119.914 -0.025 0.000 2.409 98 V HA 0.000 4.120 4.120 0.000 0.000 0.244 98 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 98 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 98 V HN 0.000 nan 8.190 nan 0.000 0.556