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 3f51_1_C DATA FIRST_RESID 23 DATA SEQUENCE PLLREALGAA LRSFRADKGV TLRELAEASR VSPGYLSELE RGRKEVSSEL DATA SEQUENCE LASVCHALGA SVADVLIEAA GSMALQAAQE DLARVLEWSH 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.299 177.300 -0.001 0.000 1.155 23 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 23 P CB 0.000 31.701 31.700 0.001 0.000 0.726 24 L N 1.588 122.810 121.223 -0.003 0.000 2.474 24 L HA 0.164 4.504 4.340 0.000 0.000 0.259 24 L C 1.954 178.823 176.870 -0.002 0.000 1.232 24 L CA -0.743 54.095 54.840 -0.003 0.000 0.821 24 L CB 0.259 42.315 42.059 -0.005 0.000 1.108 24 L HN 0.469 nan 8.230 nan 0.000 0.495 25 L N 1.408 122.630 121.223 -0.001 0.000 2.046 25 L HA -0.173 4.167 4.340 0.000 0.000 0.208 25 L C 2.764 179.633 176.870 -0.000 0.000 1.077 25 L CA 1.706 56.547 54.840 0.001 0.000 0.747 25 L CB -0.655 41.405 42.059 0.002 0.000 0.896 25 L HN 0.696 nan 8.230 nan 0.000 0.432 26 R N -0.621 119.877 120.500 -0.005 0.000 2.120 26 R HA -0.145 4.195 4.340 0.000 0.000 0.234 26 R C 1.797 178.089 176.300 -0.013 0.000 1.123 26 R CA 1.679 57.773 56.100 -0.011 0.000 0.975 26 R CB -0.944 29.345 30.300 -0.019 0.000 0.866 26 R HN 0.492 nan 8.270 nan 0.000 0.446 27 E N 1.154 121.348 120.200 -0.010 0.000 2.150 27 E HA -0.103 4.247 4.350 0.000 0.000 0.193 27 E C 2.133 178.734 176.600 0.001 0.000 0.985 27 E CA 1.057 57.452 56.400 -0.008 0.000 0.814 27 E CB -0.059 29.637 29.700 -0.007 0.000 0.752 27 E HN 0.544 nan 8.360 nan 0.000 0.466 28 A N 1.313 124.136 122.820 0.005 0.000 1.872 28 A HA -0.083 4.237 4.320 0.000 0.000 0.214 28 A C 2.200 179.798 177.584 0.024 0.000 1.187 28 A CA 0.744 52.790 52.037 0.015 0.000 0.614 28 A CB -0.527 18.481 19.000 0.014 0.000 0.826 28 A HN 0.084 nan 8.150 nan 0.000 0.442 29 L N -0.537 120.696 121.223 0.018 0.000 1.994 29 L HA -0.135 4.205 4.340 0.000 0.000 0.208 29 L C 2.894 179.781 176.870 0.028 0.000 1.071 29 L CA 1.292 56.145 54.840 0.022 0.000 0.745 29 L CB -1.146 40.918 42.059 0.008 0.000 0.892 29 L HN 0.477 nan 8.230 nan 0.000 0.431 30 G N -0.269 108.538 108.800 0.012 0.000 2.469 30 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 30 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 30 G C 1.724 176.641 174.900 0.027 0.000 1.136 30 G CA 1.031 46.137 45.100 0.009 0.000 0.759 30 G HN 0.501 nan 8.290 nan 0.000 0.562 31 A N 0.914 123.751 122.820 0.029 0.000 1.929 31 A HA 0.397 4.717 4.320 0.000 0.000 0.216 31 A C 2.798 180.421 177.584 0.065 0.000 1.176 31 A CA 1.961 54.019 52.037 0.035 0.000 0.628 31 A CB -0.655 18.358 19.000 0.023 0.000 0.816 31 A HN 0.789 nan 8.150 nan 0.000 0.444 32 A N -0.210 122.667 122.820 0.095 0.000 1.972 32 A HA -0.004 4.316 4.320 0.000 0.000 0.219 32 A C 2.115 179.881 177.584 0.303 0.000 1.169 32 A CA 1.430 53.579 52.037 0.187 0.000 0.635 32 A CB -0.523 18.595 19.000 0.197 0.000 0.810 32 A HN 0.471 nan 8.150 nan 0.000 0.446 33 L N -1.479 119.854 121.223 0.183 0.000 2.109 33 L HA -0.081 4.259 4.340 0.000 0.000 0.207 33 L C 2.757 179.726 176.870 0.166 0.000 1.086 33 L CA 1.134 56.078 54.840 0.173 0.000 0.760 33 L CB -0.461 41.641 42.059 0.072 0.000 0.910 33 L HN 0.369 nan 8.230 nan 0.000 0.437 34 R N 0.057 120.620 120.500 0.104 0.000 2.083 34 R HA -0.157 4.183 4.340 0.000 0.000 0.237 34 R C 2.465 178.803 176.300 0.064 0.000 1.137 34 R CA 1.940 58.080 56.100 0.068 0.000 0.951 34 R CB -0.131 30.191 30.300 0.038 0.000 0.851 34 R HN 0.331 nan 8.270 nan 0.000 0.434 35 S N 0.439 116.173 115.700 0.056 0.000 2.353 35 S HA -0.148 4.322 4.470 0.000 0.000 0.222 35 S C 1.736 176.302 174.600 -0.057 0.000 1.035 35 S CA 1.476 59.659 58.200 -0.028 0.000 1.025 35 S CB -0.567 62.581 63.200 -0.087 0.000 0.902 35 S HN 0.251 nan 8.310 nan 0.000 0.440 36 F N 1.746 121.696 119.950 0.000 0.000 2.091 36 F HA -0.157 4.371 4.527 0.000 0.000 0.299 36 F C 2.749 178.548 175.800 -0.001 0.000 1.103 36 F CA 1.707 59.707 58.000 0.000 0.000 1.228 36 F CB -0.285 38.717 39.000 0.002 0.000 0.984 36 F HN 0.084 nan 8.300 nan 0.000 0.477 37 R N 0.468 121.076 120.500 0.179 0.000 2.062 37 R HA -0.130 4.210 4.340 0.000 0.000 0.231 37 R C 2.397 178.731 176.300 0.055 0.000 1.136 37 R CA 1.297 57.457 56.100 0.101 0.000 0.948 37 R CB -0.611 29.735 30.300 0.077 0.000 0.845 37 R HN 0.247 nan 8.270 nan 0.000 0.430 38 A N 1.408 124.250 122.820 0.037 0.000 1.892 38 A HA -0.263 4.057 4.320 0.000 0.000 0.218 38 A C 1.991 179.574 177.584 -0.001 0.000 1.188 38 A CA 1.971 54.015 52.037 0.011 0.000 0.631 38 A CB -0.995 18.005 19.000 -0.000 0.000 0.822 38 A HN 0.583 nan 8.150 nan 0.000 0.447 39 D N -0.527 119.863 120.400 -0.017 0.000 2.133 39 D HA -0.175 4.465 4.640 0.000 0.000 0.192 39 D C 1.417 177.712 176.300 -0.008 0.000 1.001 39 D CA 1.434 55.411 54.000 -0.039 0.000 0.844 39 D CB -0.040 40.697 40.800 -0.103 0.000 0.944 39 D HN 0.377 nan 8.370 nan 0.000 0.447 40 K N -0.593 119.820 120.400 0.023 0.000 2.426 40 K HA 0.085 4.405 4.320 0.000 0.000 0.193 40 K C 1.279 177.890 176.600 0.017 0.000 1.028 40 K CA 0.648 56.951 56.287 0.027 0.000 1.047 40 K CB 0.761 33.290 32.500 0.047 0.000 0.821 40 K HN 0.271 nan 8.250 nan 0.000 0.513 41 G N 1.797 110.606 108.800 0.015 0.000 2.147 41 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 41 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 41 G C 0.130 175.038 174.900 0.014 0.000 1.005 41 G CA 0.127 45.234 45.100 0.011 0.000 0.713 41 G HN 0.120 nan 8.290 nan 0.000 0.515 42 V N 1.813 121.739 119.914 0.020 0.000 2.530 42 V HA 0.570 4.690 4.120 0.000 0.000 0.282 42 V C 1.409 177.516 176.094 0.021 0.000 1.048 42 V CA 0.144 62.457 62.300 0.020 0.000 0.997 42 V CB 1.159 32.997 31.823 0.025 0.000 0.987 42 V HN 0.736 nan 8.190 nan 0.000 0.477 43 T N 2.829 117.394 114.554 0.018 0.000 2.766 43 T HA 0.184 4.534 4.350 0.000 0.000 0.295 43 T C 1.153 175.867 174.700 0.023 0.000 1.024 43 T CA -0.514 61.597 62.100 0.018 0.000 1.018 43 T CB 0.666 69.543 68.868 0.015 0.000 1.002 43 T HN 0.309 nan 8.240 nan 0.000 0.532 44 L N 0.485 121.722 121.223 0.024 0.000 2.046 44 L HA -0.015 4.325 4.340 0.000 0.000 0.208 44 L C 2.865 179.753 176.870 0.031 0.000 1.077 44 L CA 1.700 56.558 54.840 0.029 0.000 0.747 44 L CB -1.001 41.074 42.059 0.027 0.000 0.896 44 L HN 0.779 nan 8.230 nan 0.000 0.432 45 R N -0.441 120.074 120.500 0.025 0.000 2.092 45 R HA -0.161 4.179 4.340 0.000 0.000 0.231 45 R C 2.024 178.337 176.300 0.022 0.000 1.119 45 R CA 1.222 57.337 56.100 0.024 0.000 0.970 45 R CB 0.027 30.338 30.300 0.019 0.000 0.864 45 R HN 0.489 nan 8.270 nan 0.000 0.440 46 E N 0.435 120.647 120.200 0.020 0.000 2.047 46 E HA -0.196 4.154 4.350 0.000 0.000 0.191 46 E C 1.885 178.497 176.600 0.021 0.000 0.987 46 E CA 0.919 57.329 56.400 0.017 0.000 0.799 46 E CB -0.068 29.641 29.700 0.015 0.000 0.752 46 E HN 0.058 nan 8.360 nan 0.000 0.449 47 L N 0.910 122.149 121.223 0.026 0.000 2.017 47 L HA -0.131 4.209 4.340 0.000 0.000 0.208 47 L C 2.172 179.064 176.870 0.035 0.000 1.073 47 L CA 1.995 56.853 54.840 0.030 0.000 0.745 47 L CB -0.695 41.386 42.059 0.037 0.000 0.894 47 L HN 0.074 nan 8.230 nan 0.000 0.432 48 A N -0.708 122.137 122.820 0.040 0.000 1.873 48 A HA -0.319 4.001 4.320 0.000 0.000 0.218 48 A C 2.324 179.925 177.584 0.028 0.000 1.193 48 A CA 2.042 54.105 52.037 0.045 0.000 0.629 48 A CB -0.906 18.125 19.000 0.052 0.000 0.826 48 A HN 0.634 nan 8.150 nan 0.000 0.447 49 E N -0.136 120.077 120.200 0.022 0.000 2.070 49 E HA -0.194 4.156 4.350 0.000 0.000 0.197 49 E C 2.096 178.704 176.600 0.014 0.000 1.004 49 E CA 1.353 57.761 56.400 0.014 0.000 0.805 49 E CB -0.307 29.401 29.700 0.013 0.000 0.744 49 E HN 0.528 nan 8.360 nan 0.000 0.451 50 A N 0.603 123.434 122.820 0.019 0.000 2.015 50 A HA -0.125 4.196 4.320 0.000 0.000 0.219 50 A C 2.184 179.784 177.584 0.027 0.000 1.163 50 A CA 1.737 53.787 52.037 0.022 0.000 0.646 50 A CB -0.335 18.677 19.000 0.021 0.000 0.806 50 A HN 0.405 nan 8.150 nan 0.000 0.448 51 S N -2.107 113.609 115.700 0.026 0.000 2.557 51 S HA 0.286 4.756 4.470 0.000 0.000 0.223 51 S C 0.628 175.231 174.600 0.004 0.000 0.969 51 S CA 0.178 58.393 58.200 0.025 0.000 0.927 51 S CB -0.130 63.092 63.200 0.037 0.000 0.806 51 S HN 0.492 nan 8.310 nan 0.000 0.489 52 R N -0.094 120.404 120.500 -0.002 0.000 3.422 52 R HA -0.119 4.221 4.340 0.000 0.000 0.267 52 R C -0.239 176.027 176.300 -0.056 0.000 1.074 52 R CA 0.705 56.791 56.100 -0.024 0.000 0.718 52 R CB -2.565 27.720 30.300 -0.026 0.000 1.157 52 R HN 0.629 nan 8.270 nan 0.000 0.440 53 V N -3.522 116.364 119.914 -0.047 0.000 3.126 53 V HA 0.808 4.928 4.120 0.000 0.000 0.314 53 V C 0.592 176.677 176.094 -0.015 0.000 1.138 53 V CA -0.479 61.761 62.300 -0.101 0.000 1.034 53 V CB 2.140 33.900 31.823 -0.105 0.000 1.075 53 V HN 0.247 nan 8.190 nan 0.000 0.442 54 S N 0.899 116.600 115.700 0.002 0.000 2.592 54 S HA 0.447 4.917 4.470 0.000 0.000 0.271 54 S C -1.584 173.080 174.600 0.107 0.000 1.326 54 S CA -0.528 57.706 58.200 0.055 0.000 1.024 54 S CB 0.932 64.167 63.200 0.059 0.000 0.921 54 S HN 0.714 nan 8.310 nan 0.000 0.527 55 P HA -0.046 nan 4.420 nan 0.000 0.215 55 P C 1.692 179.037 177.300 0.076 0.000 1.157 55 P CA 1.871 65.012 63.100 0.068 0.000 0.874 55 P CB -0.478 31.248 31.700 0.044 0.000 0.790 56 G N -1.856 106.991 108.800 0.078 0.000 2.422 56 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 56 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 56 G C 1.576 176.523 174.900 0.077 0.000 1.140 56 G CA 0.442 45.581 45.100 0.063 0.000 0.775 56 G HN 0.258 nan 8.290 nan 0.000 0.545 57 Y N 0.229 120.532 120.300 0.006 0.000 2.242 57 Y HA 0.036 4.586 4.550 0.000 0.000 0.291 57 Y C 2.423 178.327 175.900 0.007 0.000 1.137 57 Y CA 0.986 59.089 58.100 0.006 0.000 1.181 57 Y CB -0.060 38.403 38.460 0.005 0.000 0.989 57 Y HN 0.123 nan 8.280 nan 0.000 0.527 58 L N -0.578 120.741 121.223 0.160 0.000 2.056 58 L HA -0.147 4.193 4.340 0.000 0.000 0.207 58 L C 2.743 179.606 176.870 -0.011 0.000 1.078 58 L CA 2.073 56.960 54.840 0.078 0.000 0.749 58 L CB -1.256 40.868 42.059 0.107 0.000 0.901 58 L HN 0.305 nan 8.230 nan 0.000 0.433 59 S N -1.055 114.644 115.700 -0.001 0.000 2.370 59 S HA -0.237 4.233 4.470 0.000 0.000 0.226 59 S C 1.975 176.546 174.600 -0.048 0.000 1.033 59 S CA 1.528 59.719 58.200 -0.014 0.000 1.011 59 S CB -0.170 63.030 63.200 0.000 0.000 0.852 59 S HN 0.533 nan 8.310 nan 0.000 0.457 60 E N 0.789 120.937 120.200 -0.087 0.000 2.017 60 E HA -0.110 4.240 4.350 0.000 0.000 0.193 60 E C 1.964 178.469 176.600 -0.159 0.000 0.997 60 E CA 1.290 57.614 56.400 -0.128 0.000 0.804 60 E CB -0.622 28.966 29.700 -0.187 0.000 0.757 60 E HN 0.410 nan 8.360 nan 0.000 0.448 61 L N 1.390 122.465 121.223 -0.247 0.000 2.021 61 L HA -0.253 4.087 4.340 0.000 0.000 0.215 61 L C 1.883 178.697 176.870 -0.093 0.000 1.074 61 L CA 2.155 56.873 54.840 -0.205 0.000 0.760 61 L CB -0.635 41.291 42.059 -0.222 0.000 0.889 61 L HN 0.231 nan 8.230 nan 0.000 0.433 62 E N -0.937 119.227 120.200 -0.059 0.000 2.110 62 E HA -0.235 4.115 4.350 0.000 0.000 0.193 62 E C 2.260 178.847 176.600 -0.022 0.000 0.988 62 E CA 1.233 57.620 56.400 -0.022 0.000 0.804 62 E CB -0.090 29.608 29.700 -0.003 0.000 0.745 62 E HN 0.474 nan 8.360 nan 0.000 0.458 63 R N -1.107 119.372 120.500 -0.035 0.000 2.240 63 R HA 0.018 4.358 4.340 0.000 0.000 0.203 63 R C 1.154 177.435 176.300 -0.030 0.000 1.011 63 R CA 0.718 56.801 56.100 -0.028 0.000 1.007 63 R CB 0.538 30.821 30.300 -0.029 0.000 0.911 63 R HN 0.274 nan 8.270 nan 0.000 0.468 64 G N 0.168 108.942 108.800 -0.044 0.000 2.159 64 G HA2 -0.201 3.759 3.960 0.000 0.000 0.170 64 G HA3 -0.201 3.759 3.960 0.000 0.000 0.170 64 G C 0.549 175.420 174.900 -0.049 0.000 1.007 64 G CA -0.284 44.792 45.100 -0.039 0.000 0.672 64 G HN 0.260 nan 8.290 nan 0.000 0.507 65 R N -0.524 119.935 120.500 -0.069 0.000 2.362 65 R HA 0.268 4.608 4.340 0.000 0.000 0.227 65 R C 0.447 176.691 176.300 -0.095 0.000 0.905 65 R CA 0.046 56.106 56.100 -0.067 0.000 1.067 65 R CB 0.473 30.738 30.300 -0.059 0.000 1.078 65 R HN 0.090 nan 8.270 nan 0.000 0.516 66 K N 1.131 121.450 120.400 -0.136 0.000 2.350 66 K HA 0.306 4.626 4.320 0.000 0.000 0.241 66 K C -0.950 175.594 176.600 -0.095 0.000 0.994 66 K CA -0.816 55.371 56.287 -0.167 0.000 0.839 66 K CB 2.242 34.491 32.500 -0.419 0.000 1.244 66 K HN -0.194 nan 8.250 nan 0.000 0.443 67 E N 1.008 121.183 120.200 -0.041 0.000 2.129 67 E HA 0.238 4.588 4.350 0.000 0.000 0.268 67 E C -1.469 175.166 176.600 0.059 0.000 0.900 67 E CA -0.549 55.855 56.400 0.007 0.000 0.755 67 E CB 1.513 31.226 29.700 0.022 0.000 1.117 67 E HN 0.240 nan 8.360 nan 0.000 0.410 68 V N 4.856 124.802 119.914 0.053 0.000 2.439 68 V HA 0.472 4.592 4.120 0.000 0.000 0.282 68 V C -0.106 176.030 176.094 0.069 0.000 1.039 68 V CA -0.223 62.136 62.300 0.099 0.000 0.913 68 V CB 1.381 33.250 31.823 0.077 0.000 0.983 68 V HN 0.884 nan 8.190 nan 0.000 0.460 69 S N 4.871 120.615 115.700 0.073 0.000 2.589 69 S HA 0.120 4.590 4.470 0.000 0.000 0.265 69 S C 1.257 175.873 174.600 0.026 0.000 1.342 69 S CA 0.356 58.579 58.200 0.039 0.000 1.005 69 S CB 1.109 64.325 63.200 0.027 0.000 0.909 69 S HN 0.892 nan 8.310 nan 0.000 0.555 70 S N 1.241 116.948 115.700 0.013 0.000 2.382 70 S HA -0.106 4.364 4.470 0.000 0.000 0.228 70 S C 1.774 176.375 174.600 0.001 0.000 1.027 70 S CA 1.571 59.773 58.200 0.004 0.000 0.991 70 S CB -0.661 62.538 63.200 -0.001 0.000 0.823 70 S HN 0.818 nan 8.310 nan 0.000 0.469 71 E N 1.181 121.381 120.200 -0.001 0.000 2.058 71 E HA -0.122 4.228 4.350 0.000 0.000 0.194 71 E C 2.014 178.615 176.600 0.000 0.000 0.997 71 E CA 0.782 57.178 56.400 -0.007 0.000 0.801 71 E CB -0.395 29.298 29.700 -0.011 0.000 0.746 71 E HN 0.311 nan 8.360 nan 0.000 0.450 72 L N 0.179 121.410 121.223 0.014 0.000 2.093 72 L HA -0.050 4.290 4.340 0.000 0.000 0.208 72 L C 1.977 178.866 176.870 0.033 0.000 1.085 72 L CA 1.269 56.127 54.840 0.029 0.000 0.755 72 L CB -0.480 41.615 42.059 0.060 0.000 0.904 72 L HN 0.187 nan 8.230 nan 0.000 0.435 73 L N -0.024 121.213 121.223 0.024 0.000 2.046 73 L HA -0.066 4.274 4.340 0.000 0.000 0.208 73 L C 2.492 179.359 176.870 -0.004 0.000 1.077 73 L CA 2.039 56.884 54.840 0.009 0.000 0.747 73 L CB -1.056 41.003 42.059 0.000 0.000 0.896 73 L HN 0.290 nan 8.230 nan 0.000 0.432 74 A N -1.723 121.094 122.820 -0.004 0.000 1.930 74 A HA -0.195 4.125 4.320 0.000 0.000 0.217 74 A C 2.520 180.118 177.584 0.022 0.000 1.175 74 A CA 1.805 53.839 52.037 -0.006 0.000 0.627 74 A CB -0.972 18.014 19.000 -0.022 0.000 0.815 74 A HN 0.554 nan 8.150 nan 0.000 0.443 75 S N -0.491 115.223 115.700 0.024 0.000 2.345 75 S HA -0.115 4.355 4.470 0.000 0.000 0.219 75 S C 1.923 176.567 174.600 0.074 0.000 1.031 75 S CA 1.566 59.797 58.200 0.052 0.000 0.984 75 S CB -0.636 62.581 63.200 0.028 0.000 0.874 75 S HN 0.287 nan 8.310 nan 0.000 0.451 76 V N 1.592 121.531 119.914 0.042 0.000 2.282 76 V HA -0.255 3.865 4.120 0.000 0.000 0.249 76 V C 2.781 178.874 176.094 -0.001 0.000 1.057 76 V CA 2.086 64.402 62.300 0.026 0.000 1.032 76 V CB -1.253 30.584 31.823 0.024 0.000 0.645 76 V HN 0.705 nan 8.190 nan 0.000 0.447 77 C N -0.778 118.509 119.300 -0.023 0.000 2.429 77 C HA -0.163 4.297 4.460 0.000 0.000 0.277 77 C C 2.741 177.714 174.990 -0.029 0.000 1.262 77 C CA 1.306 60.274 59.018 -0.084 0.000 1.733 77 C CB -1.232 26.438 27.740 -0.116 0.000 2.010 77 C HN 0.764 nan 8.230 nan 0.000 0.483 78 H N 1.536 120.572 119.070 -0.058 0.000 2.290 78 H HA -0.094 4.462 4.556 0.000 0.000 0.298 78 H C 2.203 177.518 175.328 -0.022 0.000 1.087 78 H CA 2.272 58.298 56.048 -0.036 0.000 1.291 78 H CB -0.434 29.312 29.762 -0.026 0.000 1.369 78 H HN 0.336 nan 8.280 nan 0.000 0.492 79 A N 0.402 123.194 122.820 -0.047 0.000 1.948 79 A HA -0.146 4.174 4.320 0.000 0.000 0.220 79 A C 2.365 179.895 177.584 -0.089 0.000 1.177 79 A CA 1.824 53.812 52.037 -0.081 0.000 0.636 79 A CB -0.848 18.152 19.000 0.000 0.000 0.815 79 A HN 0.504 nan 8.150 nan 0.000 0.449 80 L N -1.449 119.738 121.223 -0.061 0.000 2.591 80 L HA 0.213 4.553 4.340 0.000 0.000 0.228 80 L C 1.585 178.438 176.870 -0.029 0.000 1.133 80 L CA 0.427 55.254 54.840 -0.022 0.000 0.880 80 L CB -0.248 41.819 42.059 0.014 0.000 1.033 80 L HN 0.578 nan 8.230 nan 0.000 0.450 81 G N 0.565 109.308 108.800 -0.095 0.000 2.176 81 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 81 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 81 G C 0.140 175.023 174.900 -0.029 0.000 1.024 81 G CA 0.176 45.231 45.100 -0.076 0.000 0.755 81 G HN 0.517 nan 8.290 nan 0.000 0.507 82 A N -0.283 122.494 122.820 -0.071 0.000 2.355 82 A HA 0.930 5.250 4.320 0.000 0.000 0.324 82 A C 0.542 178.059 177.584 -0.112 0.000 1.117 82 A CA 0.579 52.549 52.037 -0.112 0.000 0.785 82 A CB 1.234 20.017 19.000 -0.362 0.000 1.254 82 A HN 1.906 nan 8.150 nan 0.000 0.453 83 S N 0.836 116.491 115.700 -0.074 0.000 2.585 83 S HA 0.282 4.752 4.470 0.000 0.000 0.273 83 S C 1.032 175.568 174.600 -0.107 0.000 1.339 83 S CA -0.051 58.117 58.200 -0.054 0.000 1.028 83 S CB 0.906 64.095 63.200 -0.019 0.000 0.906 83 S HN 0.850 nan 8.310 nan 0.000 0.528 84 V N 2.416 122.284 119.914 -0.075 0.000 2.407 84 V HA -0.143 3.977 4.120 0.000 0.000 0.248 84 V C 2.969 179.026 176.094 -0.062 0.000 1.055 84 V CA 2.140 64.391 62.300 -0.081 0.000 1.049 84 V CB -1.837 29.957 31.823 -0.049 0.000 0.662 84 V HN 1.035 nan 8.190 nan 0.000 0.455 85 A N 0.131 122.930 122.820 -0.036 0.000 1.917 85 A HA -0.299 4.021 4.320 0.000 0.000 0.219 85 A C 1.991 179.571 177.584 -0.006 0.000 1.182 85 A CA 2.249 54.278 52.037 -0.015 0.000 0.633 85 A CB -0.633 18.365 19.000 -0.004 0.000 0.819 85 A HN 0.548 nan 8.150 nan 0.000 0.448 86 D N -0.464 119.926 120.400 -0.017 0.000 2.144 86 D HA -0.077 4.563 4.640 0.000 0.000 0.200 86 D C 2.024 178.348 176.300 0.040 0.000 0.978 86 D CA 1.397 55.417 54.000 0.034 0.000 0.833 86 D CB -0.345 40.485 40.800 0.049 0.000 0.961 86 D HN 0.261 nan 8.370 nan 0.000 0.470 87 V N 1.162 121.006 119.914 -0.116 0.000 2.548 87 V HA -0.155 3.965 4.120 0.000 0.000 0.249 87 V C 2.562 178.667 176.094 0.018 0.000 1.055 87 V CA 0.858 63.098 62.300 -0.100 0.000 1.065 87 V CB -0.385 31.273 31.823 -0.275 0.000 0.681 87 V HN 0.195 nan 8.190 nan 0.000 0.462 88 L N -0.656 120.567 121.223 0.001 0.000 2.056 88 L HA -0.133 4.207 4.340 0.000 0.000 0.207 88 L C 2.467 179.359 176.870 0.036 0.000 1.078 88 L CA 1.260 56.109 54.840 0.016 0.000 0.749 88 L CB -0.598 41.464 42.059 0.004 0.000 0.901 88 L HN 0.237 nan 8.230 nan 0.000 0.433 89 I N 0.240 120.837 120.570 0.046 0.000 2.315 89 I HA -0.231 3.939 4.170 0.000 0.000 0.248 89 I C 2.561 178.719 176.117 0.069 0.000 1.117 89 I CA 1.270 62.601 61.300 0.051 0.000 1.404 89 I CB -0.794 37.237 38.000 0.051 0.000 1.071 89 I HN 0.324 nan 8.210 nan 0.000 0.419 90 E N 1.693 121.960 120.200 0.112 0.000 2.031 90 E HA -0.184 4.166 4.350 0.000 0.000 0.193 90 E C 2.234 178.888 176.600 0.090 0.000 0.994 90 E CA 1.991 58.471 56.400 0.133 0.000 0.800 90 E CB -0.201 29.670 29.700 0.285 0.000 0.752 90 E HN 0.354 nan 8.360 nan 0.000 0.447 91 A N 1.017 123.889 122.820 0.086 0.000 1.858 91 A HA -0.069 4.251 4.320 0.000 0.000 0.216 91 A C 2.518 180.125 177.584 0.037 0.000 1.190 91 A CA 2.498 54.569 52.037 0.057 0.000 0.617 91 A CB -1.334 17.694 19.000 0.047 0.000 0.827 91 A HN 0.430 nan 8.150 nan 0.000 0.443 92 A N -0.534 122.306 122.820 0.033 0.000 1.892 92 A HA 0.010 4.330 4.320 0.000 0.000 0.218 92 A C 2.460 180.057 177.584 0.021 0.000 1.188 92 A CA 2.274 54.325 52.037 0.023 0.000 0.631 92 A CB -1.531 17.481 19.000 0.021 0.000 0.822 92 A HN 0.841 nan 8.150 nan 0.000 0.447 93 G N -1.257 107.558 108.800 0.025 0.000 2.422 93 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 93 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 93 G C 1.782 176.692 174.900 0.016 0.000 1.146 93 G CA 1.276 46.388 45.100 0.019 0.000 0.769 93 G HN 0.502 nan 8.290 nan 0.000 0.547 94 S N 0.221 115.933 115.700 0.020 0.000 2.406 94 S HA 0.023 4.494 4.470 0.000 0.000 0.228 94 S C 2.360 176.967 174.600 0.012 0.000 1.020 94 S CA 0.869 59.077 58.200 0.015 0.000 0.965 94 S CB -0.184 63.028 63.200 0.019 0.000 0.798 94 S HN 0.339 nan 8.310 nan 0.000 0.488 95 M N 0.996 120.604 119.600 0.013 0.000 2.132 95 M HA -0.083 4.397 4.480 0.000 0.000 0.263 95 M C 2.502 178.806 176.300 0.006 0.000 1.065 95 M CA 1.474 56.780 55.300 0.009 0.000 1.122 95 M CB -0.513 32.093 32.600 0.009 0.000 1.365 95 M HN 0.404 nan 8.290 nan 0.000 0.411 96 A N 0.115 122.940 122.820 0.007 0.000 1.897 96 A HA -0.129 4.191 4.320 0.000 0.000 0.215 96 A C 2.044 179.630 177.584 0.003 0.000 1.181 96 A CA 1.174 53.213 52.037 0.004 0.000 0.620 96 A CB -0.727 18.276 19.000 0.005 0.000 0.821 96 A HN 0.424 nan 8.150 nan 0.000 0.443 97 L N -0.065 121.161 121.223 0.004 0.000 2.093 97 L HA -0.162 4.178 4.340 0.000 0.000 0.208 97 L C 2.512 179.383 176.870 0.002 0.000 1.085 97 L CA 2.564 57.406 54.840 0.003 0.000 0.755 97 L CB -0.660 41.400 42.059 0.002 0.000 0.904 97 L HN 0.625 nan 8.230 nan 0.000 0.435 98 Q N -0.691 119.110 119.800 0.003 0.000 2.046 98 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 98 Q C 2.133 178.134 176.000 0.002 0.000 0.975 98 Q CA 1.786 57.590 55.803 0.002 0.000 0.836 98 Q CB -0.220 28.519 28.738 0.003 0.000 0.896 98 Q HN 0.602 nan 8.270 nan 0.000 0.428 99 A N 1.044 123.864 122.820 0.001 0.000 1.865 99 A HA -0.166 4.154 4.320 0.000 0.000 0.217 99 A C 2.317 179.900 177.584 -0.001 0.000 1.191 99 A CA 2.011 54.048 52.037 -0.001 0.000 0.623 99 A CB -1.139 17.860 19.000 -0.002 0.000 0.826 99 A HN 0.590 nan 8.150 nan 0.000 0.444 100 A N -1.125 121.694 122.820 -0.000 0.000 1.969 100 A HA -0.144 4.176 4.320 0.000 0.000 0.218 100 A C 2.088 179.673 177.584 0.002 0.000 1.169 100 A CA 1.497 53.534 52.037 -0.000 0.000 0.635 100 A CB -0.451 18.549 19.000 0.000 0.000 0.810 100 A HN 0.679 nan 8.150 nan 0.000 0.445 101 Q N -1.170 118.632 119.800 0.003 0.000 2.172 101 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 101 Q C 2.305 178.308 176.000 0.006 0.000 0.964 101 Q CA 1.492 57.298 55.803 0.005 0.000 0.855 101 Q CB -0.214 28.526 28.738 0.004 0.000 0.918 101 Q HN 0.845 nan 8.270 nan 0.000 0.444 102 E N 1.348 121.551 120.200 0.005 0.000 2.112 102 E HA -0.185 4.165 4.350 0.000 0.000 0.190 102 E C 1.418 178.023 176.600 0.007 0.000 0.979 102 E CA 1.314 57.719 56.400 0.007 0.000 0.814 102 E CB -0.520 29.183 29.700 0.005 0.000 0.762 102 E HN 0.301 nan 8.360 nan 0.000 0.460 103 D N -0.211 120.190 120.400 0.002 0.000 2.104 103 D HA -0.132 4.508 4.640 0.000 0.000 0.194 103 D C 1.920 178.224 176.300 0.007 0.000 0.994 103 D CA 1.344 55.343 54.000 -0.001 0.000 0.830 103 D CB -0.227 40.568 40.800 -0.008 0.000 0.959 103 D HN 0.331 nan 8.370 nan 0.000 0.452 104 L N 0.403 121.632 121.223 0.009 0.000 2.083 104 L HA -0.026 4.314 4.340 0.000 0.000 0.209 104 L C 2.101 178.987 176.870 0.026 0.000 1.083 104 L CA 2.059 56.910 54.840 0.017 0.000 0.752 104 L CB -0.968 41.099 42.059 0.013 0.000 0.899 104 L HN 0.052 nan 8.230 nan 0.000 0.433 105 A N -0.211 122.623 122.820 0.023 0.000 1.908 105 A HA -0.220 4.100 4.320 0.000 0.000 0.218 105 A C 2.382 179.993 177.584 0.046 0.000 1.181 105 A CA 1.846 53.901 52.037 0.030 0.000 0.627 105 A CB -0.534 18.480 19.000 0.023 0.000 0.818 105 A HN 0.535 nan 8.150 nan 0.000 0.445 106 R N -0.798 119.728 120.500 0.044 0.000 2.092 106 R HA -0.032 4.308 4.340 0.000 0.000 0.231 106 R C 2.015 178.378 176.300 0.106 0.000 1.119 106 R CA 1.333 57.471 56.100 0.065 0.000 0.970 106 R CB -0.607 29.713 30.300 0.033 0.000 0.864 106 R HN 0.418 nan 8.270 nan 0.000 0.440 107 V N 1.800 121.760 119.914 0.078 0.000 2.323 107 V HA -0.178 3.942 4.120 0.000 0.000 0.244 107 V C 2.415 178.602 176.094 0.155 0.000 1.041 107 V CA 1.438 63.800 62.300 0.103 0.000 1.025 107 V CB -0.383 31.467 31.823 0.045 0.000 0.656 107 V HN 0.217 nan 8.190 nan 0.000 0.451 108 L N 0.552 121.837 121.223 0.102 0.000 2.012 108 L HA -0.242 4.098 4.340 0.000 0.000 0.210 108 L C 2.690 179.617 176.870 0.095 0.000 1.073 108 L CA 2.426 57.318 54.840 0.086 0.000 0.748 108 L CB -0.845 41.246 42.059 0.053 0.000 0.891 108 L HN 0.566 nan 8.230 nan 0.000 0.431 109 E N -0.716 119.546 120.200 0.102 0.000 2.152 109 E HA -0.258 4.092 4.350 0.000 0.000 0.192 109 E C 2.077 178.745 176.600 0.113 0.000 0.983 109 E CA 0.907 57.358 56.400 0.085 0.000 0.818 109 E CB -0.533 29.211 29.700 0.073 0.000 0.758 109 E HN 0.479 nan 8.360 nan 0.000 0.467 110 W N 2.449 123.749 121.300 -0.001 0.000 2.380 110 W HA -0.127 4.533 4.660 -0.000 0.000 0.317 110 W C 2.511 179.029 176.519 -0.001 0.000 1.196 110 W CA 2.683 60.028 57.345 -0.001 0.000 1.307 110 W CB -0.381 29.079 29.460 -0.000 0.000 1.157 110 W HN 0.183 nan 8.180 nan 0.000 0.483 111 S N -0.611 115.261 115.700 0.287 0.000 2.607 111 S HA 0.144 4.614 4.470 0.000 0.000 0.224 111 S C 0.359 174.955 174.600 -0.007 0.000 0.969 111 S CA 0.697 58.974 58.200 0.128 0.000 0.927 111 S CB -1.497 61.870 63.200 0.278 0.000 0.772 111 S HN 0.470 nan 8.310 nan 0.000 0.533 112 H N 0.000 119.057 119.070 -0.022 0.000 2.539 112 H HA 0.000 4.556 4.556 0.000 0.000 0.296 112 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 112 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 112 H HN 0.000 nan 8.280 nan 0.000 0.496