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 3bp3_1_A DATA FIRST_RESID 8 DATA SEQUENCE TGTSEXAPAL VAAFGGKENI TNLDACITRL RVSVADVSKV DQAGLKKLGA DATA SEQUENCE AGVVVAGSGV QAIFGTKSDN LKTEXDEYIR N 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.696 174.700 -0.007 0.000 1.109 8 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 8 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 9 G N -0.425 108.371 108.800 -0.007 0.000 2.445 9 G HA2 0.317 4.277 3.960 0.000 0.000 0.212 9 G HA3 0.317 4.277 3.960 0.000 0.000 0.212 9 G C -0.294 174.600 174.900 -0.010 0.000 1.217 9 G CA 0.491 45.586 45.100 -0.008 0.000 1.002 9 G HN 1.445 nan 8.290 nan 0.000 0.574 10 T N 0.929 115.475 114.554 -0.013 0.000 2.791 10 T HA 0.622 4.972 4.350 0.000 0.000 0.288 10 T C 0.324 175.008 174.700 -0.026 0.000 0.999 10 T CA 0.619 62.709 62.100 -0.017 0.000 0.952 10 T CB 1.402 70.261 68.868 -0.015 0.000 0.938 10 T HN 1.124 nan 8.240 nan 0.000 0.444 11 S N 3.362 119.044 115.700 -0.030 0.000 2.564 11 S HA 0.276 4.746 4.470 0.000 0.000 0.278 11 S C -0.073 174.490 174.600 -0.063 0.000 1.333 11 S CA -0.272 57.903 58.200 -0.041 0.000 1.048 11 S CB 0.276 63.453 63.200 -0.039 0.000 0.900 11 S HN 0.559 nan 8.310 nan 0.000 0.505 15 P HA -0.048 nan 4.420 nan 0.000 0.218 15 P C 1.583 178.756 177.300 -0.213 0.000 1.149 15 P CA 2.182 64.852 63.100 -0.717 0.000 0.817 15 P CB -0.161 31.051 31.700 -0.814 0.000 0.785 16 A N 0.288 123.016 122.820 -0.154 0.000 1.877 16 A HA -0.141 4.179 4.320 0.000 0.000 0.216 16 A C 2.435 180.009 177.584 -0.017 0.000 1.186 16 A CA 1.393 53.390 52.037 -0.067 0.000 0.620 16 A CB -1.598 17.365 19.000 -0.061 0.000 0.822 16 A HN 0.114 nan 8.150 nan 0.000 0.443 17 L N -0.608 120.616 121.223 0.001 0.000 2.046 17 L HA -0.158 4.182 4.340 0.000 0.000 0.208 17 L C 2.544 179.559 176.870 0.241 0.000 1.077 17 L CA 1.077 55.975 54.840 0.098 0.000 0.747 17 L CB -0.534 41.594 42.059 0.115 0.000 0.896 17 L HN 0.246 nan 8.230 nan 0.000 0.432 18 V N 0.059 120.103 119.914 0.217 0.000 2.392 18 V HA -0.314 3.806 4.120 0.000 0.000 0.249 18 V C 2.727 178.953 176.094 0.221 0.000 1.059 18 V CA 1.832 64.301 62.300 0.282 0.000 1.051 18 V CB -0.857 31.179 31.823 0.355 0.000 0.658 18 V HN 0.495 nan 8.190 nan 0.000 0.455 19 A N -0.050 122.850 122.820 0.133 0.000 1.902 19 A HA -0.099 4.221 4.320 0.000 0.000 0.217 19 A C 2.426 180.042 177.584 0.053 0.000 1.181 19 A CA 1.976 54.064 52.037 0.085 0.000 0.623 19 A CB -0.770 18.255 19.000 0.041 0.000 0.818 19 A HN 0.574 nan 8.150 nan 0.000 0.443 20 A N -1.415 121.407 122.820 0.004 0.000 1.972 20 A HA 0.004 4.324 4.320 0.000 0.000 0.219 20 A C 1.639 179.132 177.584 -0.152 0.000 1.169 20 A CA 1.282 53.252 52.037 -0.111 0.000 0.635 20 A CB -0.667 18.205 19.000 -0.213 0.000 0.810 20 A HN 0.455 nan 8.150 nan 0.000 0.446 21 F N -0.578 119.405 119.950 0.054 0.000 2.804 21 F HA 0.332 4.859 4.527 0.000 0.000 0.303 21 F C 1.815 177.640 175.800 0.042 0.000 1.154 21 F CA 0.648 58.679 58.000 0.051 0.000 1.401 21 F CB 0.032 39.066 39.000 0.056 0.000 1.106 21 F HN 0.375 nan 8.300 nan 0.000 0.568 22 G N -0.574 108.325 108.800 0.164 0.000 2.179 22 G HA2 0.127 4.087 3.960 0.000 0.000 0.220 22 G HA3 0.127 4.087 3.960 0.000 0.000 0.220 22 G C 0.569 175.531 174.900 0.103 0.000 0.990 22 G CA -0.178 44.990 45.100 0.114 0.000 0.646 22 G HN 1.090 nan 8.290 nan 0.000 0.517 23 G N -0.810 108.066 108.800 0.127 0.000 2.699 23 G HA2 0.067 4.028 3.960 0.000 0.000 0.686 23 G HA3 0.067 4.028 3.960 0.000 0.000 0.686 23 G C 0.562 175.517 174.900 0.091 0.000 1.301 23 G CA 0.451 45.616 45.100 0.108 0.000 0.816 23 G HN 0.750 nan 8.290 nan 0.000 0.595 24 K N 0.343 120.784 120.400 0.067 0.000 2.113 24 K HA -0.167 4.153 4.320 0.000 0.000 0.208 24 K C 2.365 178.972 176.600 0.011 0.000 1.047 24 K CA 2.027 58.326 56.287 0.020 0.000 0.928 24 K CB -0.061 32.420 32.500 -0.033 0.000 0.716 24 K HN 0.802 nan 8.250 nan 0.000 0.446 25 E N 0.729 120.939 120.200 0.018 0.000 2.418 25 E HA -0.151 4.199 4.350 0.000 0.000 0.197 25 E C 1.472 178.084 176.600 0.020 0.000 1.026 25 E CA 0.834 57.242 56.400 0.012 0.000 0.862 25 E CB -0.096 29.612 29.700 0.013 0.000 0.799 25 E HN 0.276 nan 8.360 nan 0.000 0.518 26 N N 0.200 118.922 118.700 0.036 0.000 2.325 26 N HA 0.094 4.835 4.740 0.000 0.000 0.182 26 N C -0.128 175.402 175.510 0.034 0.000 1.088 26 N CA -0.150 52.926 53.050 0.044 0.000 0.879 26 N CB 0.420 38.950 38.487 0.073 0.000 0.983 26 N HN 0.136 nan 8.380 nan 0.000 0.471 27 I N 1.226 121.807 120.570 0.018 0.000 2.315 27 I HA 0.070 4.241 4.170 0.000 0.000 0.291 27 I C 1.254 177.354 176.117 -0.028 0.000 1.006 27 I CA -0.184 61.106 61.300 -0.017 0.000 1.265 27 I CB 1.827 39.810 38.000 -0.029 0.000 1.387 27 I HN 0.020 nan 8.210 nan 0.000 0.475 28 T N 1.121 115.654 114.554 -0.035 0.000 2.971 28 T HA 0.179 4.529 4.350 0.000 0.000 0.252 28 T C 0.546 175.222 174.700 -0.040 0.000 1.022 28 T CA -0.135 61.947 62.100 -0.031 0.000 0.980 28 T CB 0.233 69.089 68.868 -0.020 0.000 1.044 28 T HN 0.550 nan 8.240 nan 0.000 0.501 29 N N 0.113 118.779 118.700 -0.057 0.000 2.555 29 N HA 0.367 5.107 4.740 0.000 0.000 0.265 29 N C -2.177 173.280 175.510 -0.088 0.000 1.135 29 N CA -0.457 52.557 53.050 -0.059 0.000 0.925 29 N CB 2.138 40.598 38.487 -0.044 0.000 1.662 29 N HN 0.185 nan 8.380 nan 0.000 0.489 30 L N 1.989 123.164 121.223 -0.079 0.000 2.381 30 L HA 0.496 4.836 4.340 0.000 0.000 0.274 30 L C -1.096 175.737 176.870 -0.062 0.000 0.988 30 L CA -0.697 54.086 54.840 -0.094 0.000 0.824 30 L CB 1.977 43.982 42.059 -0.089 0.000 1.263 30 L HN 0.519 nan 8.230 nan 0.000 0.410 31 D N 2.194 122.559 120.400 -0.059 0.000 2.859 31 D HA 0.771 5.411 4.640 0.000 0.000 0.223 31 D C -1.523 174.766 176.300 -0.018 0.000 1.218 31 D CA -0.151 53.830 54.000 -0.032 0.000 0.850 31 D CB 2.646 43.431 40.800 -0.024 0.000 1.656 31 D HN 0.604 nan 8.370 nan 0.000 0.484 32 A N 1.501 124.318 122.820 -0.004 0.000 2.449 32 A HA 0.678 4.999 4.320 0.000 0.000 0.302 32 A C -0.226 177.369 177.584 0.018 0.000 1.048 32 A CA -0.586 51.460 52.037 0.014 0.000 0.708 32 A CB 0.799 19.807 19.000 0.014 0.000 1.274 32 A HN 0.700 nan 8.150 nan 0.000 0.410 33 C N 0.181 119.498 119.300 0.029 0.000 2.451 33 C HA 0.506 4.967 4.460 0.000 0.000 0.102 33 C C 1.981 176.989 174.990 0.030 0.000 2.708 33 C CA 0.137 59.169 59.018 0.025 0.000 1.944 33 C CB -0.241 27.514 27.740 0.025 0.000 2.859 33 C HN 0.903 nan 8.230 nan 0.000 0.331 34 I N 0.593 121.182 120.570 0.030 0.000 3.081 34 I HA -0.029 4.141 4.170 0.000 0.000 0.274 34 I C 2.009 178.152 176.117 0.043 0.000 1.178 34 I CA 1.626 62.945 61.300 0.032 0.000 1.460 34 I CB 0.099 38.113 38.000 0.024 0.000 1.137 34 I HN 0.868 nan 8.210 nan 0.000 0.443 35 T N -2.655 111.927 114.554 0.046 0.000 2.975 35 T HA 0.347 4.697 4.350 0.000 0.000 0.257 35 T C 0.752 175.498 174.700 0.076 0.000 1.003 35 T CA -0.460 61.674 62.100 0.056 0.000 0.932 35 T CB 0.168 69.057 68.868 0.035 0.000 1.087 35 T HN 0.080 nan 8.240 nan 0.000 0.512 36 R N 0.381 120.926 120.500 0.076 0.000 2.778 36 R HA 0.734 5.074 4.340 0.000 0.000 0.277 36 R C -1.810 174.561 176.300 0.118 0.000 0.977 36 R CA -1.028 55.130 56.100 0.097 0.000 0.950 36 R CB 1.914 32.253 30.300 0.065 0.000 1.165 36 R HN 0.123 nan 8.270 nan 0.000 0.474 37 L N 1.622 122.950 121.223 0.175 0.000 2.298 37 L HA 0.547 4.887 4.340 0.000 0.000 0.284 37 L C -0.513 176.419 176.870 0.103 0.000 1.013 37 L CA -0.154 54.780 54.840 0.156 0.000 0.824 37 L CB 1.307 43.540 42.059 0.291 0.000 1.221 37 L HN 0.768 nan 8.230 nan 0.000 0.418 38 R N 4.447 124.959 120.500 0.019 0.000 2.310 38 R HA 0.788 5.128 4.340 0.000 0.000 0.324 38 R C -1.482 174.755 176.300 -0.105 0.000 0.955 38 R CA -0.377 55.715 56.100 -0.013 0.000 0.830 38 R CB 1.002 31.300 30.300 -0.002 0.000 1.154 38 R HN 0.513 nan 8.270 nan 0.000 0.458 39 V N 2.294 122.105 119.914 -0.173 0.000 2.378 39 V HA 0.425 4.545 4.120 0.000 0.000 0.288 39 V C 0.103 176.106 176.094 -0.151 0.000 1.016 39 V CA -0.971 61.146 62.300 -0.305 0.000 0.840 39 V CB 1.854 33.164 31.823 -0.855 0.000 0.994 39 V HN 0.921 nan 8.190 nan 0.000 0.431 40 S N 4.060 119.696 115.700 -0.106 0.000 2.523 40 S HA 0.625 5.095 4.470 0.000 0.000 0.275 40 S C -0.047 174.529 174.600 -0.041 0.000 1.281 40 S CA -0.505 57.666 58.200 -0.049 0.000 1.050 40 S CB 1.396 64.574 63.200 -0.038 0.000 0.937 40 S HN 0.840 nan 8.310 nan 0.000 0.492 41 V N 0.086 119.999 119.914 -0.002 0.000 3.001 41 V HA 0.893 5.014 4.120 0.000 0.000 0.314 41 V C 0.641 176.749 176.094 0.023 0.000 1.099 41 V CA -0.783 61.530 62.300 0.021 0.000 0.989 41 V CB 1.249 33.114 31.823 0.070 0.000 1.040 41 V HN 0.782 nan 8.190 nan 0.000 0.434 42 A N 0.957 123.792 122.820 0.025 0.000 2.016 42 A HA 0.191 4.511 4.320 0.000 0.000 0.217 42 A C 0.817 178.416 177.584 0.026 0.000 1.162 42 A CA 1.578 53.627 52.037 0.020 0.000 0.662 42 A CB -0.341 18.669 19.000 0.017 0.000 0.812 42 A HN 1.001 nan 8.150 nan 0.000 0.450 43 D N -1.127 119.295 120.400 0.037 0.000 2.479 43 D HA 0.342 4.982 4.640 0.000 0.000 0.246 43 D C 0.588 176.919 176.300 0.051 0.000 1.336 43 D CA -0.340 53.682 54.000 0.038 0.000 0.967 43 D CB 1.610 42.430 40.800 0.033 0.000 1.275 43 D HN -0.139 nan 8.370 nan 0.000 0.577 44 V N 2.875 122.818 119.914 0.048 0.000 2.594 44 V HA -0.190 3.931 4.120 0.000 0.000 0.253 44 V C 2.399 178.521 176.094 0.048 0.000 1.069 44 V CA 2.204 64.539 62.300 0.058 0.000 1.082 44 V CB -0.496 31.356 31.823 0.048 0.000 0.680 44 V HN 0.707 nan 8.190 nan 0.000 0.469 45 S N -0.277 115.444 115.700 0.035 0.000 2.500 45 S HA -0.165 4.305 4.470 0.000 0.000 0.239 45 S C 1.716 176.332 174.600 0.027 0.000 0.989 45 S CA 1.066 59.282 58.200 0.026 0.000 0.951 45 S CB -0.380 62.832 63.200 0.020 0.000 0.759 45 S HN 0.659 nan 8.310 nan 0.000 0.523 46 K N 0.688 121.111 120.400 0.039 0.000 2.426 46 K HA 0.232 4.552 4.320 0.000 0.000 0.193 46 K C -0.307 176.319 176.600 0.043 0.000 1.028 46 K CA 0.013 56.324 56.287 0.040 0.000 1.047 46 K CB 0.347 32.876 32.500 0.050 0.000 0.821 46 K HN 0.266 nan 8.250 nan 0.000 0.513 47 V N 2.556 122.499 119.914 0.049 0.000 2.488 47 V HA 0.006 4.126 4.120 0.000 0.000 0.277 47 V C 0.006 176.084 176.094 -0.026 0.000 1.046 47 V CA -0.498 61.820 62.300 0.029 0.000 0.986 47 V CB 1.130 33.001 31.823 0.079 0.000 0.989 47 V HN 0.091 nan 8.190 nan 0.000 0.475 48 D N 4.023 124.378 120.400 -0.075 0.000 2.468 48 D HA 0.182 4.822 4.640 0.000 0.000 0.218 48 D C 1.138 177.371 176.300 -0.111 0.000 1.155 48 D CA 0.019 53.974 54.000 -0.075 0.000 0.924 48 D CB 1.047 41.807 40.800 -0.067 0.000 1.029 48 D HN 0.595 nan 8.370 nan 0.000 0.515 49 Q N 1.894 121.645 119.800 -0.082 0.000 2.096 49 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 49 Q C 1.852 177.800 176.000 -0.087 0.000 0.982 49 Q CA 1.640 57.391 55.803 -0.088 0.000 0.850 49 Q CB 0.067 28.774 28.738 -0.050 0.000 0.901 49 Q HN 0.572 nan 8.270 nan 0.000 0.422 50 A N 0.914 123.695 122.820 -0.065 0.000 1.930 50 A HA -0.092 4.228 4.320 0.000 0.000 0.217 50 A C 2.298 179.845 177.584 -0.061 0.000 1.175 50 A CA 1.545 53.548 52.037 -0.056 0.000 0.627 50 A CB -1.085 17.891 19.000 -0.040 0.000 0.815 50 A HN 0.480 nan 8.150 nan 0.000 0.443 51 G N -0.168 108.592 108.800 -0.067 0.000 2.422 51 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 51 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 51 G C 1.536 176.397 174.900 -0.066 0.000 1.146 51 G CA 1.015 46.078 45.100 -0.062 0.000 0.769 51 G HN 0.436 nan 8.290 nan 0.000 0.547 52 L N -0.166 120.990 121.223 -0.111 0.000 2.093 52 L HA -0.040 4.300 4.340 0.000 0.000 0.208 52 L C 2.953 179.778 176.870 -0.075 0.000 1.085 52 L CA 1.240 56.027 54.840 -0.089 0.000 0.755 52 L CB -0.263 41.677 42.059 -0.199 0.000 0.904 52 L HN 0.173 nan 8.230 nan 0.000 0.435 53 K N -0.209 120.125 120.400 -0.110 0.000 2.057 53 K HA -0.136 4.184 4.320 0.000 0.000 0.207 53 K C 2.119 178.683 176.600 -0.059 0.000 1.049 53 K CA 0.927 57.143 56.287 -0.118 0.000 0.931 53 K CB -0.029 32.413 32.500 -0.096 0.000 0.714 53 K HN 0.101 nan 8.250 nan 0.000 0.440 54 K N 0.943 121.324 120.400 -0.033 0.000 2.147 54 K HA -0.088 4.232 4.320 0.000 0.000 0.205 54 K C 1.898 178.513 176.600 0.025 0.000 1.049 54 K CA 1.054 57.335 56.287 -0.009 0.000 0.936 54 K CB -0.158 32.334 32.500 -0.013 0.000 0.722 54 K HN 0.219 nan 8.250 nan 0.000 0.446 55 L N -0.528 120.732 121.223 0.061 0.000 2.552 55 L HA 0.011 4.351 4.340 0.000 0.000 0.227 55 L C 1.263 178.295 176.870 0.270 0.000 1.146 55 L CA 0.641 55.566 54.840 0.142 0.000 0.858 55 L CB -0.005 42.158 42.059 0.174 0.000 0.969 55 L HN 0.422 nan 8.230 nan 0.000 0.451 56 G N -1.000 107.903 108.800 0.172 0.000 2.318 56 G HA2 -0.152 3.809 3.960 0.000 0.000 0.172 56 G HA3 -0.152 3.809 3.960 0.000 0.000 0.172 56 G C 0.345 175.139 174.900 -0.176 0.000 1.002 56 G CA -0.243 44.952 45.100 0.159 0.000 0.697 56 G HN 0.343 nan 8.290 nan 0.000 0.483 57 A N 0.731 123.175 122.820 -0.626 0.000 2.488 57 A HA 0.735 5.056 4.320 0.000 0.000 0.249 57 A C 1.654 178.987 177.584 -0.418 0.000 1.083 57 A CA 1.220 52.654 52.037 -1.006 0.000 0.768 57 A CB 0.689 19.119 19.000 -0.949 0.000 1.017 57 A HN 1.682 nan 8.150 nan 0.000 0.496 58 A N 2.537 125.165 122.820 -0.320 0.000 2.014 58 A HA 0.455 4.775 4.320 0.000 0.000 0.218 58 A C 1.192 178.692 177.584 -0.141 0.000 1.163 58 A CA 1.440 53.379 52.037 -0.164 0.000 0.652 58 A CB -0.278 18.657 19.000 -0.107 0.000 0.808 58 A HN 2.083 nan 8.150 nan 0.000 0.449 59 G N -2.598 106.098 108.800 -0.173 0.000 2.579 59 G HA2 0.486 4.447 3.960 0.000 0.000 0.292 59 G HA3 0.486 4.447 3.960 0.000 0.000 0.292 59 G C -1.782 173.046 174.900 -0.120 0.000 1.484 59 G CA -0.182 44.847 45.100 -0.118 0.000 0.813 59 G HN 0.457 nan 8.290 nan 0.000 0.515 60 V N 0.245 120.113 119.914 -0.076 0.000 2.577 60 V HA 0.693 4.813 4.120 0.000 0.000 0.303 60 V C -0.486 175.603 176.094 -0.008 0.000 1.042 60 V CA -0.723 61.553 62.300 -0.040 0.000 0.872 60 V CB 1.699 33.492 31.823 -0.051 0.000 0.998 60 V HN 0.725 nan 8.190 nan 0.000 0.423 61 V N 4.967 124.892 119.914 0.019 0.000 2.531 61 V HA 0.464 4.584 4.120 0.000 0.000 0.301 61 V C -0.239 175.879 176.094 0.041 0.000 1.034 61 V CA -0.747 61.566 62.300 0.022 0.000 0.865 61 V CB 2.204 34.037 31.823 0.016 0.000 0.995 61 V HN 0.601 nan 8.190 nan 0.000 0.424 62 V N 4.014 123.948 119.914 0.035 0.000 2.432 62 V HA 0.715 4.835 4.120 0.000 0.000 0.271 62 V C 0.497 176.610 176.094 0.032 0.000 1.046 62 V CA -0.013 62.312 62.300 0.042 0.000 0.945 62 V CB 1.286 33.131 31.823 0.036 0.000 0.992 62 V HN 1.024 nan 8.190 nan 0.000 0.471 63 A N 4.501 127.341 122.820 0.034 0.000 2.522 63 A HA 0.795 5.116 4.320 0.000 0.000 0.285 63 A C 0.479 178.076 177.584 0.022 0.000 1.198 63 A CA 0.182 52.233 52.037 0.024 0.000 0.742 63 A CB 0.670 19.683 19.000 0.022 0.000 1.176 63 A HN 1.807 nan 8.150 nan 0.000 0.444 64 G N 1.697 110.508 108.800 0.019 0.000 2.552 64 G HA2 -0.116 3.844 3.960 0.000 0.000 0.265 64 G HA3 -0.116 3.844 3.960 0.000 0.000 0.265 64 G C 0.962 175.874 174.900 0.020 0.000 1.234 64 G CA 0.674 45.783 45.100 0.016 0.000 0.944 64 G HN 2.137 nan 8.290 nan 0.000 0.568 65 S N 0.504 116.214 115.700 0.016 0.000 2.859 65 S HA 0.543 5.013 4.470 0.000 0.000 0.245 65 S C 0.811 175.423 174.600 0.020 0.000 1.008 65 S CA 0.888 59.099 58.200 0.018 0.000 1.089 65 S CB -0.138 63.069 63.200 0.012 0.000 0.798 65 S HN 2.081 nan 8.310 nan 0.000 0.477 66 G N -0.139 108.677 108.800 0.026 0.000 2.605 66 G HA2 0.633 4.593 3.960 0.000 0.000 0.296 66 G HA3 0.633 4.593 3.960 0.000 0.000 0.296 66 G C -1.642 173.293 174.900 0.059 0.000 1.304 66 G CA -0.783 44.334 45.100 0.029 0.000 0.941 66 G HN 0.317 nan 8.290 nan 0.000 0.475 67 V N 0.550 120.514 119.914 0.084 0.000 2.577 67 V HA 0.431 4.551 4.120 0.000 0.000 0.303 67 V C -0.538 175.651 176.094 0.159 0.000 1.042 67 V CA -0.647 61.746 62.300 0.155 0.000 0.872 67 V CB 1.558 33.562 31.823 0.301 0.000 0.998 67 V HN 0.778 nan 8.190 nan 0.000 0.423 68 Q N 2.782 122.659 119.800 0.130 0.000 2.316 68 Q HA 0.808 5.149 4.340 0.000 0.000 0.264 68 Q C -0.457 175.626 176.000 0.137 0.000 0.987 68 Q CA -0.499 55.375 55.803 0.119 0.000 0.852 68 Q CB 2.506 31.284 28.738 0.067 0.000 1.287 68 Q HN 0.903 nan 8.270 nan 0.000 0.448 69 A N 3.019 125.953 122.820 0.191 0.000 2.330 69 A HA 0.562 4.883 4.320 0.000 0.000 0.313 69 A C -0.886 176.735 177.584 0.062 0.000 1.124 69 A CA -0.663 51.448 52.037 0.123 0.000 0.774 69 A CB 0.533 19.723 19.000 0.317 0.000 1.198 69 A HN 0.661 nan 8.150 nan 0.000 0.465 70 I N 2.679 123.190 120.570 -0.098 0.000 2.294 70 I HA 0.201 4.371 4.170 0.000 0.000 0.295 70 I C -0.180 175.826 176.117 -0.185 0.000 1.098 70 I CA 0.531 61.789 61.300 -0.070 0.000 1.277 70 I CB -0.447 37.513 38.000 -0.066 0.000 1.434 70 I HN 0.628 nan 8.210 nan 0.000 0.498 71 F N 3.981 123.955 119.950 0.040 0.000 2.647 71 F HA 0.407 4.934 4.527 0.001 0.000 0.300 71 F C 1.660 177.475 175.800 0.025 0.000 1.106 71 F CA 0.132 58.153 58.000 0.034 0.000 1.313 71 F CB -0.056 38.972 39.000 0.047 0.000 1.007 71 F HN 0.679 nan 8.300 nan 0.000 0.536 72 G N 1.130 110.014 108.800 0.140 0.000 2.582 72 G HA2 -0.460 3.501 3.960 0.000 0.000 0.288 72 G HA3 -0.460 3.501 3.960 0.000 0.000 0.288 72 G C 1.250 176.208 174.900 0.098 0.000 1.247 72 G CA 0.649 45.806 45.100 0.095 0.000 0.972 72 G HN 0.392 nan 8.290 nan 0.000 0.557 73 T N -1.412 113.185 114.554 0.072 0.000 3.025 73 T HA 0.058 4.408 4.350 0.000 0.000 0.270 73 T C 1.886 176.620 174.700 0.056 0.000 1.126 73 T CA 1.970 64.103 62.100 0.055 0.000 1.105 73 T CB -0.136 68.755 68.868 0.039 0.000 0.884 73 T HN 0.686 nan 8.240 nan 0.000 0.522 74 K N 0.967 121.414 120.400 0.079 0.000 2.365 74 K HA 0.138 4.458 4.320 0.000 0.000 0.197 74 K C 2.609 179.230 176.600 0.035 0.000 1.042 74 K CA 0.594 56.912 56.287 0.053 0.000 0.987 74 K CB -0.062 32.474 32.500 0.061 0.000 0.779 74 K HN 0.283 nan 8.250 nan 0.000 0.484 75 S N 2.048 117.803 115.700 0.092 0.000 2.380 75 S HA -0.285 4.185 4.470 0.000 0.000 0.229 75 S C 1.719 176.331 174.600 0.021 0.000 1.050 75 S CA 2.216 60.467 58.200 0.084 0.000 1.100 75 S CB -0.475 62.804 63.200 0.132 0.000 0.984 75 S HN 0.452 nan 8.310 nan 0.000 0.434 76 D N 1.219 121.632 120.400 0.022 0.000 2.123 76 D HA -0.150 4.490 4.640 0.000 0.000 0.196 76 D C 1.878 178.172 176.300 -0.010 0.000 0.992 76 D CA 1.261 55.265 54.000 0.006 0.000 0.833 76 D CB -0.340 40.466 40.800 0.009 0.000 0.954 76 D HN 0.256 nan 8.370 nan 0.000 0.455 77 N N -0.175 118.517 118.700 -0.014 0.000 2.142 77 N HA -0.094 4.646 4.740 0.000 0.000 0.186 77 N C 2.045 177.527 175.510 -0.047 0.000 1.023 77 N CA 0.676 53.711 53.050 -0.025 0.000 0.852 77 N CB -0.138 38.337 38.487 -0.021 0.000 0.998 77 N HN 0.310 nan 8.380 nan 0.000 0.424 78 L N 1.040 122.214 121.223 -0.083 0.000 2.056 78 L HA -0.118 4.222 4.340 0.000 0.000 0.207 78 L C 2.696 179.517 176.870 -0.082 0.000 1.078 78 L CA 0.962 55.724 54.840 -0.130 0.000 0.749 78 L CB -0.460 41.428 42.059 -0.285 0.000 0.901 78 L HN 0.166 nan 8.230 nan 0.000 0.433 79 K N 0.104 120.467 120.400 -0.060 0.000 2.009 79 K HA -0.192 4.128 4.320 0.000 0.000 0.210 79 K C 2.016 178.599 176.600 -0.028 0.000 1.049 79 K CA 2.192 58.453 56.287 -0.043 0.000 0.929 79 K CB -0.195 32.287 32.500 -0.031 0.000 0.714 79 K HN 0.248 nan 8.250 nan 0.000 0.440 80 T N 1.426 115.968 114.554 -0.021 0.000 2.746 80 T HA -0.112 4.238 4.350 0.000 0.000 0.267 80 T C 0.643 175.343 174.700 0.000 0.000 1.039 80 T CA 1.023 63.116 62.100 -0.011 0.000 1.142 80 T CB -0.127 68.736 68.868 -0.009 0.000 0.866 80 T HN 0.396 nan 8.240 nan 0.000 0.444 84 E N 0.365 120.583 120.200 0.031 0.000 2.085 84 E HA -0.189 4.162 4.350 0.000 0.000 0.194 84 E C 1.845 178.481 176.600 0.059 0.000 0.994 84 E CA 1.782 58.203 56.400 0.035 0.000 0.801 84 E CB -1.326 28.399 29.700 0.042 0.000 0.743 84 E HN 0.567 nan 8.360 nan 0.000 0.453 85 Y N 0.564 120.857 120.300 -0.012 0.000 2.242 85 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 85 Y C 2.168 178.065 175.900 -0.005 0.000 1.137 85 Y CA 1.661 59.757 58.100 -0.007 0.000 1.181 85 Y CB -0.221 38.236 38.460 -0.005 0.000 0.989 85 Y HN 0.214 nan 8.280 nan 0.000 0.527 86 I N -0.109 120.280 120.570 -0.301 0.000 2.252 86 I HA -0.276 3.895 4.170 0.000 0.000 0.245 86 I C 2.453 178.420 176.117 -0.249 0.000 1.102 86 I CA 1.019 62.099 61.300 -0.365 0.000 1.385 86 I CB -0.330 37.577 38.000 -0.154 0.000 1.064 86 I HN 0.147 nan 8.210 nan 0.000 0.414 87 R N 0.976 121.390 120.500 -0.143 0.000 2.055 87 R HA -0.025 4.315 4.340 0.000 0.000 0.228 87 R C 1.233 177.478 176.300 -0.091 0.000 1.143 87 R CA 1.192 57.235 56.100 -0.094 0.000 0.945 87 R CB -1.438 28.830 30.300 -0.054 0.000 0.841 87 R HN 0.459 nan 8.270 nan 0.000 0.429 88 N N 0.000 118.656 118.700 -0.073 0.000 0.000 88 N HA 0.000 4.740 4.740 0.000 0.000 0.000 88 N CA 0.000 53.024 53.050 -0.044 0.000 0.000 88 N CB 0.000 38.485 38.487 -0.004 0.000 0.000 88 N HN 0.000 nan 8.380 nan 0.000 0.000