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 3ktf_1_B DATA FIRST_RESID 3 DATA SEQUENCE APILKDVVAY VEVWSSNGTE NYSKTFTTQL VDXGAKVSKT FNKQVTHVIF DATA SEQUENCE KDGYQSTWDK AQKRGVKLVS VLWVEKCRTA GAHIDESLFP AAN 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.587 177.584 0.005 0.000 1.274 3 A CA 0.000 52.041 52.037 0.006 0.000 0.836 3 A CB 0.000 19.005 19.000 0.009 0.000 0.831 4 P HA 0.442 nan 4.420 nan 0.000 0.271 4 P C 0.679 177.987 177.300 0.014 0.000 1.218 4 P CA -0.332 62.774 63.100 0.010 0.000 0.780 4 P CB 0.686 32.400 31.700 0.022 0.000 0.901 5 I N 0.439 121.005 120.570 -0.008 0.000 2.193 5 I HA -0.103 4.128 4.170 0.103 0.000 0.240 5 I C 1.208 177.337 176.117 0.019 0.000 1.084 5 I CA 0.781 62.071 61.300 -0.017 0.000 1.365 5 I CB -0.161 37.795 38.000 -0.074 0.000 1.064 5 I HN 0.238 nan 8.210 nan 0.000 0.410 6 L N 1.942 123.157 121.223 -0.013 0.000 2.350 6 L HA 0.250 4.652 4.340 0.103 0.000 0.275 6 L C -0.356 176.635 176.870 0.201 0.000 1.099 6 L CA -0.494 54.360 54.840 0.024 0.000 0.808 6 L CB 0.737 42.721 42.059 -0.125 0.000 1.149 6 L HN 0.025 nan 8.230 nan 0.000 0.442 7 K N 2.468 123.163 120.400 0.492 0.000 2.274 7 K HA 0.275 4.656 4.320 0.103 0.000 0.262 7 K C -0.517 176.226 176.600 0.237 0.000 0.961 7 K CA -0.612 55.824 56.287 0.250 0.000 0.833 7 K CB 1.396 33.973 32.500 0.129 0.000 1.102 7 K HN 0.510 nan 8.250 nan 0.000 0.436 8 D N -0.114 120.377 120.400 0.151 0.000 2.981 8 D HA -0.137 4.565 4.640 0.103 0.000 0.223 8 D C -0.438 175.965 176.300 0.171 0.000 1.151 8 D CA 0.702 54.784 54.000 0.137 0.000 0.827 8 D CB -1.686 39.189 40.800 0.126 0.000 1.101 8 D HN 0.180 nan 8.370 nan 0.000 0.426 9 V N 0.718 120.717 119.914 0.142 0.000 2.432 9 V HA 0.399 4.581 4.120 0.103 0.000 0.275 9 V C 0.743 176.904 176.094 0.111 0.000 1.043 9 V CA -0.640 61.719 62.300 0.098 0.000 0.925 9 V CB 2.059 33.840 31.823 -0.070 0.000 0.985 9 V HN -0.015 nan 8.190 nan 0.000 0.466 10 V N 5.025 125.040 119.914 0.168 0.000 2.326 10 V HA 0.699 4.881 4.120 0.103 0.000 0.281 10 V C 0.420 176.624 176.094 0.182 0.000 1.015 10 V CA -0.474 61.917 62.300 0.153 0.000 0.823 10 V CB 1.226 33.139 31.823 0.149 0.000 1.009 10 V HN 0.955 nan 8.190 nan 0.000 0.436 11 A N 4.560 127.470 122.820 0.151 0.000 2.306 11 A HA 0.830 5.212 4.320 0.103 0.000 0.330 11 A C -1.296 176.398 177.584 0.183 0.000 1.146 11 A CA -0.496 51.636 52.037 0.157 0.000 0.827 11 A CB 1.071 20.142 19.000 0.118 0.000 1.178 11 A HN 0.835 nan 8.150 nan 0.000 0.490 12 Y N 1.375 121.671 120.300 -0.007 0.000 2.376 12 Y HA 0.567 5.173 4.550 0.094 0.000 0.340 12 Y C -1.077 174.808 175.900 -0.024 0.000 0.965 12 Y CA -0.821 57.255 58.100 -0.040 0.000 1.078 12 Y CB 1.887 40.220 38.460 -0.211 0.000 1.193 12 Y HN 0.461 nan 8.280 nan 0.000 0.452 13 V N 6.038 125.554 119.914 -0.664 0.000 2.448 13 V HA 0.398 4.580 4.120 0.103 0.000 0.295 13 V C -0.842 174.947 176.094 -0.509 0.000 1.025 13 V CA -0.792 61.276 62.300 -0.386 0.000 0.859 13 V CB 1.604 33.330 31.823 -0.162 0.000 0.988 13 V HN 0.797 nan 8.190 nan 0.000 0.431 14 E N 3.775 123.827 120.200 -0.246 0.000 2.761 14 E HA 0.511 4.923 4.350 0.103 0.000 0.266 14 E C -1.853 174.690 176.600 -0.094 0.000 1.097 14 E CA -0.153 56.202 56.400 -0.075 0.000 0.773 14 E CB 1.655 31.430 29.700 0.126 0.000 1.453 14 E HN 0.490 nan 8.360 nan 0.000 0.388 15 V N 4.110 123.920 119.914 -0.172 0.000 2.444 15 V HA 0.522 4.704 4.120 0.103 0.000 0.294 15 V C -0.899 175.075 176.094 -0.201 0.000 1.022 15 V CA -0.516 61.679 62.300 -0.174 0.000 0.850 15 V CB 0.807 32.495 31.823 -0.225 0.000 0.992 15 V HN 0.523 nan 8.190 nan 0.000 0.426 16 W N 1.841 123.071 121.300 -0.117 0.000 2.882 16 W HA 0.646 5.365 4.660 0.099 0.000 0.345 16 W C 0.570 177.128 176.519 0.066 0.000 1.125 16 W CA -0.606 56.725 57.345 -0.023 0.000 1.167 16 W CB 1.732 31.082 29.460 -0.184 0.000 1.431 16 W HN 0.607 nan 8.180 nan 0.000 0.543 17 S N -0.174 115.787 115.700 0.435 0.000 2.584 17 S HA 0.056 4.588 4.470 0.103 0.000 0.270 17 S C 1.204 175.906 174.600 0.171 0.000 1.346 17 S CA 0.137 58.514 58.200 0.297 0.000 1.018 17 S CB 1.119 64.521 63.200 0.337 0.000 0.899 17 S HN 0.615 nan 8.310 nan 0.000 0.542 18 S N 0.915 116.668 115.700 0.089 0.000 2.474 18 S HA -0.168 4.364 4.470 0.103 0.000 0.235 18 S C 1.171 175.791 174.600 0.033 0.000 0.997 18 S CA 0.825 59.049 58.200 0.039 0.000 0.949 18 S CB -0.907 62.303 63.200 0.016 0.000 0.766 18 S HN 0.936 nan 8.310 nan 0.000 0.517 19 N N 0.859 119.595 118.700 0.061 0.000 2.270 19 N HA 0.244 5.046 4.740 0.103 0.000 0.198 19 N C 1.242 176.780 175.510 0.047 0.000 1.117 19 N CA 0.520 53.597 53.050 0.045 0.000 0.845 19 N CB -0.465 38.052 38.487 0.050 0.000 0.980 19 N HN 0.512 nan 8.380 nan 0.000 0.486 20 G N -0.129 108.713 108.800 0.070 0.000 2.189 20 G HA2 -0.405 3.617 3.960 0.103 0.000 0.267 20 G HA3 -0.405 3.617 3.960 0.103 0.000 0.267 20 G C 1.059 176.070 174.900 0.185 0.000 0.975 20 G CA 1.270 46.382 45.100 0.020 0.000 0.644 20 G HN 0.693 nan 8.290 nan 0.000 0.537 21 T N -2.840 111.843 114.554 0.214 0.000 3.043 21 T HA 0.368 4.780 4.350 0.103 0.000 0.263 21 T C 0.716 175.586 174.700 0.282 0.000 1.094 21 T CA 1.522 63.754 62.100 0.220 0.000 1.127 21 T CB 0.473 69.413 68.868 0.120 0.000 0.905 21 T HN 0.310 nan 8.240 nan 0.000 0.490 22 E N 1.792 122.151 120.200 0.265 0.000 2.191 22 E HA 0.478 4.890 4.350 0.103 0.000 0.263 22 E C -1.340 175.059 176.600 -0.335 0.000 0.881 22 E CA -0.613 55.737 56.400 -0.083 0.000 0.757 22 E CB 1.142 30.785 29.700 -0.095 0.000 1.147 22 E HN 0.200 nan 8.360 nan 0.000 0.414 23 N N 3.012 121.173 118.700 -0.898 0.000 2.434 23 N HA 0.111 4.913 4.740 0.103 0.000 0.272 23 N C -0.872 174.034 175.510 -1.006 0.000 1.040 23 N CA 0.028 52.163 53.050 -1.526 0.000 0.956 23 N CB 0.444 37.967 38.487 -1.607 0.000 1.108 23 N HN 0.491 nan 8.380 nan 0.000 0.481 24 Y N 0.946 120.969 120.300 -0.462 0.000 2.636 24 Y HA 0.212 4.823 4.550 0.101 0.000 0.260 24 Y C 1.767 177.617 175.900 -0.084 0.000 1.177 24 Y CA -0.207 57.788 58.100 -0.175 0.000 1.209 24 Y CB 0.373 38.852 38.460 0.032 0.000 1.166 24 Y HN 0.505 nan 8.280 nan 0.000 0.531 25 S N -0.043 115.559 115.700 -0.163 0.000 2.419 25 S HA -0.203 4.329 4.470 0.103 0.000 0.233 25 S C 2.093 176.678 174.600 -0.025 0.000 1.016 25 S CA 1.060 59.220 58.200 -0.067 0.000 0.974 25 S CB -0.006 63.071 63.200 -0.206 0.000 0.786 25 S HN 0.483 nan 8.310 nan 0.000 0.492 26 K N 1.291 121.640 120.400 -0.085 0.000 2.020 26 K HA -0.170 4.212 4.320 0.103 0.000 0.212 26 K C 2.017 178.558 176.600 -0.098 0.000 1.050 26 K CA 1.832 58.070 56.287 -0.082 0.000 0.929 26 K CB -0.471 31.968 32.500 -0.103 0.000 0.714 26 K HN 0.270 nan 8.250 nan 0.000 0.443 27 T N 0.507 114.976 114.554 -0.141 0.000 2.720 27 T HA -0.142 4.270 4.350 0.103 0.000 0.268 27 T C 1.520 175.926 174.700 -0.489 0.000 1.037 27 T CA 1.766 63.661 62.100 -0.341 0.000 1.144 27 T CB -0.294 68.292 68.868 -0.470 0.000 0.864 27 T HN 0.196 nan 8.240 nan 0.000 0.444 28 F N 1.220 121.143 119.950 -0.045 0.000 2.293 28 F HA 0.035 4.623 4.527 0.101 0.000 0.297 28 F C 2.781 178.553 175.800 -0.046 0.000 1.089 28 F CA 0.588 58.561 58.000 -0.046 0.000 1.377 28 F CB -1.197 37.779 39.000 -0.039 0.000 1.051 28 F HN 0.051 nan 8.300 nan 0.000 0.511 29 T N -0.674 113.916 114.554 0.059 0.000 2.684 29 T HA -0.201 4.211 4.350 0.103 0.000 0.267 29 T C 2.048 176.741 174.700 -0.011 0.000 1.036 29 T CA 2.192 64.304 62.100 0.020 0.000 1.148 29 T CB -0.622 68.243 68.868 -0.005 0.000 0.863 29 T HN 0.240 nan 8.240 nan 0.000 0.436 30 T N 2.220 116.743 114.554 -0.052 0.000 2.708 30 T HA -0.133 4.279 4.350 0.103 0.000 0.266 30 T C 2.169 176.830 174.700 -0.066 0.000 1.037 30 T CA 1.204 63.265 62.100 -0.065 0.000 1.146 30 T CB -0.331 68.480 68.868 -0.094 0.000 0.865 30 T HN 0.477 nan 8.240 nan 0.000 0.435 31 Q N 0.304 120.052 119.800 -0.087 0.000 2.096 31 Q HA -0.054 4.348 4.340 0.103 0.000 0.204 31 Q C 2.430 178.404 176.000 -0.044 0.000 0.982 31 Q CA 1.239 56.997 55.803 -0.075 0.000 0.850 31 Q CB -0.409 28.282 28.738 -0.079 0.000 0.901 31 Q HN 0.476 nan 8.270 nan 0.000 0.422 32 L N -0.296 120.923 121.223 -0.006 0.000 2.056 32 L HA -0.169 4.233 4.340 0.103 0.000 0.207 32 L C 2.358 179.219 176.870 -0.016 0.000 1.078 32 L CA 0.657 55.494 54.840 -0.004 0.000 0.749 32 L CB -0.366 41.719 42.059 0.043 0.000 0.901 32 L HN 0.078 nan 8.230 nan 0.000 0.433 33 V N -0.936 118.973 119.914 -0.009 0.000 2.343 33 V HA -0.214 3.968 4.120 0.103 0.000 0.247 33 V C 1.035 177.117 176.094 -0.020 0.000 1.051 33 V CA 1.151 63.446 62.300 -0.008 0.000 1.036 33 V CB -0.518 31.302 31.823 -0.005 0.000 0.654 33 V HN 0.376 nan 8.190 nan 0.000 0.451 37 A N 0.767 123.588 122.820 0.003 0.000 2.332 37 A HA 0.686 5.068 4.320 0.103 0.000 0.258 37 A C 0.304 177.909 177.584 0.035 0.000 1.087 37 A CA -0.032 52.017 52.037 0.020 0.000 0.802 37 A CB 0.509 19.517 19.000 0.014 0.000 1.042 37 A HN 0.182 nan 8.150 nan 0.000 0.489 38 K N 0.456 120.888 120.400 0.053 0.000 2.174 38 K HA 0.508 4.890 4.320 0.103 0.000 0.275 38 K C -1.189 175.455 176.600 0.074 0.000 1.015 38 K CA -0.383 55.940 56.287 0.061 0.000 0.933 38 K CB 1.560 34.102 32.500 0.070 0.000 1.025 38 K HN 0.371 nan 8.250 nan 0.000 0.463 39 V N 1.685 121.642 119.914 0.072 0.000 2.448 39 V HA 0.158 4.340 4.120 0.103 0.000 0.295 39 V C -0.158 176.001 176.094 0.109 0.000 1.025 39 V CA -0.696 61.657 62.300 0.087 0.000 0.859 39 V CB 1.676 33.535 31.823 0.060 0.000 0.988 39 V HN 0.770 nan 8.190 nan 0.000 0.431 40 S N 3.409 119.205 115.700 0.159 0.000 2.508 40 S HA 0.355 4.887 4.470 0.103 0.000 0.284 40 S C 0.991 175.742 174.600 0.251 0.000 1.192 40 S CA -0.576 57.739 58.200 0.192 0.000 1.070 40 S CB 1.091 64.423 63.200 0.221 0.000 1.004 40 S HN 0.748 nan 8.310 nan 0.000 0.493 41 K N 1.443 121.966 120.400 0.205 0.000 2.148 41 K HA -0.030 4.352 4.320 0.103 0.000 0.204 41 K C 0.908 177.724 176.600 0.360 0.000 1.050 41 K CA 1.200 57.619 56.287 0.221 0.000 0.942 41 K CB -0.112 32.478 32.500 0.149 0.000 0.724 41 K HN 0.824 nan 8.250 nan 0.000 0.446 42 T N -3.322 111.414 114.554 0.304 0.000 2.940 42 T HA 0.242 4.654 4.350 0.103 0.000 0.288 42 T C -0.281 174.481 174.700 0.103 0.000 1.033 42 T CA -0.878 61.355 62.100 0.222 0.000 1.033 42 T CB 1.191 70.127 68.868 0.115 0.000 1.079 42 T HN 0.110 nan 8.240 nan 0.000 0.496 43 F N 4.040 123.670 119.950 -0.533 0.000 2.661 43 F HA 0.197 4.765 4.527 0.068 0.000 0.356 43 F C 0.652 176.320 175.800 -0.221 0.000 1.244 43 F CA -1.289 56.337 58.000 -0.622 0.000 1.290 43 F CB -0.297 38.116 39.000 -0.978 0.000 1.677 43 F HN 0.754 nan 8.300 nan 0.000 0.649 44 N N 2.291 121.085 118.700 0.155 0.000 2.374 44 N HA 0.087 4.889 4.740 0.103 0.000 0.284 44 N C 0.335 175.860 175.510 0.026 0.000 1.280 44 N CA -0.419 52.655 53.050 0.039 0.000 0.963 44 N CB 0.453 38.980 38.487 0.065 0.000 1.141 44 N HN 0.298 nan 8.380 nan 0.000 0.565 45 K N -1.319 119.077 120.400 -0.007 0.000 2.432 45 K HA 0.014 4.396 4.320 0.103 0.000 0.196 45 K C 0.848 177.469 176.600 0.035 0.000 1.038 45 K CA 0.722 56.999 56.287 -0.017 0.000 0.986 45 K CB 0.061 32.542 32.500 -0.033 0.000 0.782 45 K HN 0.452 nan 8.250 nan 0.000 0.485 46 Q N 0.193 120.034 119.800 0.069 0.000 2.408 46 Q HA 0.071 4.473 4.340 0.103 0.000 0.205 46 Q C -0.044 176.033 176.000 0.129 0.000 0.919 46 Q CA 0.087 55.941 55.803 0.085 0.000 0.932 46 Q CB 0.525 29.309 28.738 0.075 0.000 1.058 46 Q HN -0.046 nan 8.270 nan 0.000 0.517 47 V N 2.138 122.162 119.914 0.183 0.000 2.557 47 V HA -0.094 4.088 4.120 0.103 0.000 0.301 47 V C 1.455 177.672 176.094 0.205 0.000 1.026 47 V CA 1.439 63.883 62.300 0.240 0.000 1.137 47 V CB 0.749 32.797 31.823 0.374 0.000 0.917 47 V HN 0.521 nan 8.190 nan 0.000 0.484 48 T N 1.198 115.871 114.554 0.198 0.000 3.023 48 T HA 0.159 4.571 4.350 0.103 0.000 0.249 48 T C 0.426 175.109 174.700 -0.029 0.000 1.050 48 T CA 0.231 62.416 62.100 0.142 0.000 1.088 48 T CB 0.083 69.119 68.868 0.281 0.000 0.946 48 T HN 0.669 nan 8.240 nan 0.000 0.480 49 H N -0.306 118.765 119.070 0.001 0.000 2.679 49 H HA 0.707 5.298 4.556 0.059 0.000 0.360 49 H C -1.431 173.840 175.328 -0.095 0.000 1.105 49 H CA -0.676 55.322 56.048 -0.083 0.000 1.196 49 H CB 2.243 31.958 29.762 -0.079 0.000 1.636 49 H HN 0.021 nan 8.280 nan 0.000 0.531 50 V N 4.222 124.097 119.914 -0.064 0.000 2.384 50 V HA 0.238 4.420 4.120 0.103 0.000 0.287 50 V C -0.281 175.835 176.094 0.036 0.000 1.020 50 V CA -0.677 61.589 62.300 -0.056 0.000 0.850 50 V CB 1.049 32.774 31.823 -0.164 0.000 0.987 50 V HN 0.556 nan 8.190 nan 0.000 0.436 51 I N 6.089 126.696 120.570 0.062 0.000 2.322 51 I HA 0.298 4.530 4.170 0.103 0.000 0.292 51 I C -0.401 175.773 176.117 0.095 0.000 1.060 51 I CA 0.343 61.688 61.300 0.074 0.000 1.309 51 I CB 0.118 38.149 38.000 0.052 0.000 1.415 51 I HN 0.495 nan 8.210 nan 0.000 0.492 52 F N 7.523 127.475 119.950 0.003 0.000 2.493 52 F HA 0.603 5.190 4.527 0.100 0.000 0.329 52 F C -0.270 175.563 175.800 0.055 0.000 1.126 52 F CA -0.616 57.431 58.000 0.079 0.000 0.937 52 F CB 0.933 40.062 39.000 0.214 0.000 1.146 52 F HN 0.318 nan 8.300 nan 0.000 0.442 53 K N 5.611 125.789 120.400 -0.370 0.000 2.615 53 K HA 0.202 4.584 4.320 0.103 0.000 0.249 53 K C -1.069 175.278 176.600 -0.422 0.000 0.977 53 K CA -0.479 55.652 56.287 -0.261 0.000 0.833 53 K CB 1.042 33.438 32.500 -0.173 0.000 1.208 53 K HN 0.741 nan 8.250 nan 0.000 0.443 54 D N 2.152 122.333 120.400 -0.365 0.000 2.701 54 D HA -0.179 4.523 4.640 0.103 0.000 0.235 54 D C 0.182 176.191 176.300 -0.485 0.000 1.155 54 D CA 1.536 55.364 54.000 -0.286 0.000 0.649 54 D CB -0.707 40.028 40.800 -0.109 0.000 1.050 54 D HN 0.800 nan 8.370 nan 0.000 0.425 55 G N -1.177 107.015 108.800 -1.013 0.000 2.543 55 G HA2 0.458 4.480 3.960 0.103 0.000 0.267 55 G HA3 0.458 4.480 3.960 0.103 0.000 0.267 55 G C -0.393 174.302 174.900 -0.342 0.000 1.406 55 G CA -0.720 43.857 45.100 -0.872 0.000 1.048 55 G HN 0.102 nan 8.290 nan 0.000 0.548 56 Y N 0.282 120.672 120.300 0.150 0.000 2.319 56 Y HA 0.191 4.801 4.550 0.100 0.000 0.328 56 Y C 1.994 178.114 175.900 0.366 0.000 1.133 56 Y CA -0.464 57.752 58.100 0.193 0.000 1.265 56 Y CB 1.031 39.566 38.460 0.125 0.000 1.218 56 Y HN 0.341 nan 8.280 nan 0.000 0.508 57 Q N 1.210 121.232 119.800 0.370 0.000 2.173 57 Q HA -0.237 4.165 4.340 0.103 0.000 0.208 57 Q C 2.357 178.548 176.000 0.318 0.000 0.989 57 Q CA 1.942 57.913 55.803 0.279 0.000 0.872 57 Q CB -0.261 28.564 28.738 0.146 0.000 0.909 57 Q HN 0.875 nan 8.270 nan 0.000 0.420 58 S N -0.588 115.285 115.700 0.289 0.000 2.365 58 S HA -0.168 4.364 4.470 0.103 0.000 0.225 58 S C 1.930 176.706 174.600 0.293 0.000 1.039 58 S CA 1.977 60.310 58.200 0.221 0.000 1.033 58 S CB -0.099 63.205 63.200 0.173 0.000 0.887 58 S HN 0.441 nan 8.310 nan 0.000 0.447 59 T N 1.012 115.836 114.554 0.450 0.000 2.851 59 T HA -0.030 4.382 4.350 0.103 0.000 0.262 59 T C 1.332 176.299 174.700 0.445 0.000 1.043 59 T CA 0.946 63.372 62.100 0.543 0.000 1.140 59 T CB -0.416 68.881 68.868 0.716 0.000 0.872 59 T HN 0.636 nan 8.240 nan 0.000 0.446 60 W N 2.536 123.928 121.300 0.152 0.000 2.335 60 W HA -0.168 4.566 4.660 0.123 0.000 0.311 60 W C 1.336 177.840 176.519 -0.025 0.000 1.213 60 W CA 1.518 58.782 57.345 -0.133 0.000 1.274 60 W CB -0.336 28.946 29.460 -0.297 0.000 1.148 60 W HN 0.255 nan 8.180 nan 0.000 0.498 61 D N 0.056 120.618 120.400 0.271 0.000 2.117 61 D HA -0.193 4.509 4.640 0.103 0.000 0.197 61 D C 1.999 178.322 176.300 0.038 0.000 0.987 61 D CA 1.799 55.884 54.000 0.143 0.000 0.829 61 D CB -0.455 40.433 40.800 0.147 0.000 0.961 61 D HN 0.202 nan 8.370 nan 0.000 0.460 62 K N 0.564 121.007 120.400 0.071 0.000 2.097 62 K HA -0.038 4.344 4.320 0.103 0.000 0.205 62 K C 1.973 178.564 176.600 -0.015 0.000 1.050 62 K CA 1.129 57.402 56.287 -0.023 0.000 0.938 62 K CB -0.008 32.427 32.500 -0.108 0.000 0.718 62 K HN 0.016 nan 8.250 nan 0.000 0.442 63 A N 1.100 124.012 122.820 0.154 0.000 1.902 63 A HA -0.193 4.188 4.320 0.103 0.000 0.217 63 A C 2.065 179.580 177.584 -0.116 0.000 1.181 63 A CA 1.377 53.491 52.037 0.128 0.000 0.623 63 A CB -0.487 18.500 19.000 -0.021 0.000 0.818 63 A HN 0.390 nan 8.150 nan 0.000 0.443 64 Q N -0.597 119.063 119.800 -0.233 0.000 2.084 64 Q HA -0.197 4.205 4.340 0.103 0.000 0.202 64 Q C 2.110 178.039 176.000 -0.118 0.000 0.978 64 Q CA 1.768 57.439 55.803 -0.220 0.000 0.844 64 Q CB -0.301 28.307 28.738 -0.217 0.000 0.898 64 Q HN 0.611 nan 8.270 nan 0.000 0.426 65 K N 1.376 121.725 120.400 -0.086 0.000 2.057 65 K HA -0.094 4.288 4.320 0.103 0.000 0.207 65 K C 1.823 178.376 176.600 -0.078 0.000 1.049 65 K CA 1.284 57.529 56.287 -0.070 0.000 0.931 65 K CB -0.032 32.428 32.500 -0.066 0.000 0.714 65 K HN 0.035 nan 8.250 nan 0.000 0.440 66 R N -1.184 119.263 120.500 -0.088 0.000 2.276 66 R HA 0.117 4.519 4.340 0.103 0.000 0.203 66 R C 0.830 177.093 176.300 -0.062 0.000 1.017 66 R CA 0.665 56.718 56.100 -0.079 0.000 1.010 66 R CB 0.050 30.293 30.300 -0.095 0.000 0.900 66 R HN 0.449 nan 8.270 nan 0.000 0.469 67 G N 0.972 109.725 108.800 -0.078 0.000 2.147 67 G HA2 -0.249 3.773 3.960 0.103 0.000 0.244 67 G HA3 -0.249 3.773 3.960 0.103 0.000 0.244 67 G C 0.149 174.988 174.900 -0.102 0.000 1.005 67 G CA 0.070 45.115 45.100 -0.092 0.000 0.713 67 G HN 0.145 nan 8.290 nan 0.000 0.515 68 V N 0.397 120.263 119.914 -0.079 0.000 2.732 68 V HA 0.298 4.480 4.120 0.103 0.000 0.297 68 V C 1.089 177.057 176.094 -0.210 0.000 1.060 68 V CA -0.223 62.027 62.300 -0.084 0.000 1.038 68 V CB 1.430 33.313 31.823 0.100 0.000 1.003 68 V HN 0.343 nan 8.190 nan 0.000 0.481 69 K N 4.268 124.474 120.400 -0.324 0.000 2.339 69 K HA 0.389 4.771 4.320 0.103 0.000 0.286 69 K C -0.862 175.519 176.600 -0.365 0.000 1.050 69 K CA -0.103 55.941 56.287 -0.404 0.000 0.956 69 K CB 0.515 32.639 32.500 -0.627 0.000 0.990 69 K HN 0.432 nan 8.250 nan 0.000 0.475 70 L N 4.464 125.467 121.223 -0.366 0.000 2.265 70 L HA 0.285 4.687 4.340 0.103 0.000 0.289 70 L C -0.297 176.441 176.870 -0.219 0.000 1.033 70 L CA -0.791 53.851 54.840 -0.330 0.000 0.814 70 L CB 1.113 42.790 42.059 -0.636 0.000 1.203 70 L HN 0.383 nan 8.230 nan 0.000 0.423 71 V N 0.185 120.008 119.914 -0.152 0.000 2.960 71 V HA 0.784 4.966 4.120 0.103 0.000 0.315 71 V C 0.132 176.279 176.094 0.089 0.000 1.087 71 V CA -0.726 61.485 62.300 -0.148 0.000 0.982 71 V CB 1.740 33.231 31.823 -0.552 0.000 1.039 71 V HN 0.705 nan 8.190 nan 0.000 0.437 72 S N 1.151 116.962 115.700 0.186 0.000 2.707 72 S HA 0.464 4.996 4.470 0.103 0.000 0.276 72 S C 1.250 175.938 174.600 0.146 0.000 1.179 72 S CA -0.021 58.290 58.200 0.185 0.000 0.992 72 S CB 1.366 64.689 63.200 0.206 0.000 1.030 72 S HN 2.071 nan 8.310 nan 0.000 0.554 73 V N -0.541 119.355 119.914 -0.030 0.000 2.515 73 V HA -0.068 4.113 4.120 0.103 0.000 0.250 73 V C 2.017 178.099 176.094 -0.019 0.000 1.058 73 V CA 1.593 63.792 62.300 -0.169 0.000 1.064 73 V CB -1.216 30.320 31.823 -0.479 0.000 0.675 73 V HN 0.747 nan 8.190 nan 0.000 0.461 74 L N 0.069 121.299 121.223 0.011 0.000 2.042 74 L HA -0.064 4.337 4.340 0.103 0.000 0.210 74 L C 2.209 179.016 176.870 -0.105 0.000 1.076 74 L CA 2.508 57.304 54.840 -0.073 0.000 0.749 74 L CB -1.125 40.890 42.059 -0.074 0.000 0.893 74 L HN 0.662 nan 8.230 nan 0.000 0.432 75 W N -0.512 120.748 121.300 -0.068 0.000 2.335 75 W HA -0.244 4.480 4.660 0.106 0.000 0.311 75 W C 2.298 178.795 176.519 -0.037 0.000 1.213 75 W CA 2.665 60.020 57.345 0.018 0.000 1.274 75 W CB -0.560 28.990 29.460 0.151 0.000 1.148 75 W HN -0.010 nan 8.180 nan 0.000 0.498 76 V N 0.890 120.801 119.914 -0.006 0.000 2.287 76 V HA -0.363 3.818 4.120 0.103 0.000 0.248 76 V C 2.358 178.299 176.094 -0.255 0.000 1.053 76 V CA 2.484 64.647 62.300 -0.228 0.000 1.027 76 V CB -1.184 30.679 31.823 0.067 0.000 0.646 76 V HN 0.357 nan 8.190 nan 0.000 0.447 77 E N -0.031 120.081 120.200 -0.146 0.000 2.077 77 E HA -0.257 4.155 4.350 0.103 0.000 0.193 77 E C 2.236 178.697 176.600 -0.231 0.000 0.989 77 E CA 1.171 57.483 56.400 -0.148 0.000 0.800 77 E CB 0.030 29.663 29.700 -0.113 0.000 0.746 77 E HN 0.418 nan 8.360 nan 0.000 0.452 78 K N 0.309 120.511 120.400 -0.329 0.000 2.103 78 K HA -0.077 4.304 4.320 0.103 0.000 0.204 78 K C 2.270 178.710 176.600 -0.267 0.000 1.052 78 K CA 0.911 57.006 56.287 -0.320 0.000 0.945 78 K CB -0.742 31.478 32.500 -0.467 0.000 0.722 78 K HN 0.291 nan 8.250 nan 0.000 0.443 79 C N 0.660 119.702 119.300 -0.431 0.000 2.429 79 C HA -0.041 4.480 4.460 0.103 0.000 0.277 79 C C 2.795 177.622 174.990 -0.272 0.000 1.262 79 C CA 0.500 59.264 59.018 -0.424 0.000 1.733 79 C CB -0.694 26.597 27.740 -0.749 0.000 2.010 79 C HN 0.475 nan 8.230 nan 0.000 0.483 80 R N 0.690 121.036 120.500 -0.257 0.000 2.081 80 R HA -0.136 4.266 4.340 0.103 0.000 0.235 80 R C 2.363 178.588 176.300 -0.125 0.000 1.131 80 R CA 2.123 58.122 56.100 -0.169 0.000 0.960 80 R CB -0.695 29.518 30.300 -0.145 0.000 0.856 80 R HN 0.773 nan 8.270 nan 0.000 0.436 81 T N -1.847 112.632 114.554 -0.125 0.000 2.857 81 T HA 0.015 4.427 4.350 0.103 0.000 0.266 81 T C 1.998 176.656 174.700 -0.070 0.000 1.048 81 T CA 1.003 63.049 62.100 -0.089 0.000 1.139 81 T CB -0.074 68.741 68.868 -0.088 0.000 0.874 81 T HN 0.215 nan 8.240 nan 0.000 0.455 82 A N 1.184 123.959 122.820 -0.075 0.000 2.067 82 A HA 0.511 4.893 4.320 0.103 0.000 0.217 82 A C 2.141 179.701 177.584 -0.040 0.000 1.156 82 A CA 0.817 52.829 52.037 -0.042 0.000 0.683 82 A CB -1.288 17.696 19.000 -0.026 0.000 0.808 82 A HN 1.454 nan 8.150 nan 0.000 0.455 83 G N -1.817 106.945 108.800 -0.063 0.000 2.273 83 G HA2 0.177 4.199 3.960 0.103 0.000 0.280 83 G HA3 0.177 4.199 3.960 0.103 0.000 0.280 83 G C 0.201 175.080 174.900 -0.034 0.000 1.047 83 G CA 0.760 45.828 45.100 -0.053 0.000 0.869 83 G HN 1.844 nan 8.290 nan 0.000 0.502 84 A N -1.478 121.318 122.820 -0.040 0.000 2.610 84 A HA 0.749 5.131 4.320 0.103 0.000 0.291 84 A C -0.556 177.045 177.584 0.027 0.000 1.086 84 A CA -0.051 51.995 52.037 0.014 0.000 0.677 84 A CB 0.772 19.794 19.000 0.037 0.000 1.278 84 A HN 1.111 nan 8.150 nan 0.000 0.414 85 H N 1.769 120.834 119.070 -0.008 0.000 3.008 85 H HA 0.408 5.016 4.556 0.086 0.000 0.268 85 H C -0.247 175.158 175.328 0.128 0.000 1.323 85 H CA -0.729 55.340 56.048 0.036 0.000 1.401 85 H CB -0.084 29.732 29.762 0.089 0.000 1.556 85 H HN 0.427 nan 8.280 nan 0.000 0.502 86 I N 3.315 124.079 120.570 0.324 0.000 2.696 86 I HA -0.070 4.162 4.170 0.103 0.000 0.284 86 I C 0.842 177.340 176.117 0.635 0.000 1.129 86 I CA -0.100 61.426 61.300 0.376 0.000 1.410 86 I CB 0.490 38.651 38.000 0.270 0.000 1.399 86 I HN 0.725 nan 8.210 nan 0.000 0.579 87 D N 3.369 124.013 120.400 0.406 0.000 2.458 87 D HA 0.006 4.708 4.640 0.103 0.000 0.243 87 D C 0.933 177.444 176.300 0.352 0.000 1.146 87 D CA 0.121 54.318 54.000 0.328 0.000 0.877 87 D CB 0.893 41.783 40.800 0.150 0.000 1.176 87 D HN 0.393 nan 8.370 nan 0.000 0.461 88 E N 0.852 121.179 120.200 0.212 0.000 2.204 88 E HA -0.171 4.241 4.350 0.103 0.000 0.195 88 E C 1.905 178.465 176.600 -0.066 0.000 0.990 88 E CA 1.097 57.422 56.400 -0.126 0.000 0.821 88 E CB -0.085 29.435 29.700 -0.300 0.000 0.750 88 E HN 0.498 nan 8.360 nan 0.000 0.477 89 S N -0.076 115.608 115.700 -0.027 0.000 2.474 89 S HA -0.051 4.481 4.470 0.103 0.000 0.235 89 S C 1.820 176.359 174.600 -0.101 0.000 0.997 89 S CA 0.444 58.610 58.200 -0.057 0.000 0.949 89 S CB -0.227 62.944 63.200 -0.049 0.000 0.766 89 S HN 0.199 nan 8.310 nan 0.000 0.517 90 L N -0.946 120.189 121.223 -0.147 0.000 2.217 90 L HA 0.237 4.639 4.340 0.103 0.000 0.211 90 L C 0.114 176.539 176.870 -0.742 0.000 1.107 90 L CA 0.773 55.305 54.840 -0.514 0.000 0.783 90 L CB -0.069 41.558 42.059 -0.721 0.000 0.919 90 L HN 0.306 nan 8.230 nan 0.000 0.442 91 F N -0.494 119.546 119.950 0.150 0.000 2.627 91 F HA 0.317 4.904 4.527 0.099 0.000 0.344 91 F C -2.282 173.586 175.800 0.113 0.000 1.505 91 F CA -2.602 55.494 58.000 0.160 0.000 1.111 91 F CB -0.039 39.110 39.000 0.248 0.000 1.585 91 F HN -0.173 nan 8.300 nan 0.000 0.582 92 P HA 0.245 nan 4.420 nan 0.000 0.272 92 P C -0.059 177.340 177.300 0.165 0.000 1.223 92 P CA -0.068 63.089 63.100 0.094 0.000 0.784 92 P CB 1.270 32.998 31.700 0.045 0.000 0.923 93 A N 1.932 124.856 122.820 0.173 0.000 2.425 93 A HA 0.506 4.887 4.320 0.103 0.000 0.242 93 A C 0.390 178.190 177.584 0.359 0.000 1.077 93 A CA 0.003 52.220 52.037 0.300 0.000 0.781 93 A CB -0.421 18.814 19.000 0.390 0.000 1.020 93 A HN 0.672 nan 8.150 nan 0.000 0.494 94 A N 1.644 124.640 122.820 0.292 0.000 2.340 94 A HA 0.662 5.044 4.320 0.103 0.000 0.331 94 A C 0.054 177.585 177.584 -0.089 0.000 1.140 94 A CA -0.710 51.403 52.037 0.128 0.000 0.801 94 A CB 0.752 19.799 19.000 0.078 0.000 1.234 94 A HN 0.913 nan 8.150 nan 0.000 0.469 95 N N 0.000 118.390 118.700 -0.516 0.000 1.763 95 N HA 0.000 4.802 4.740 0.103 0.000 0.220 95 N CA 0.000 52.635 53.050 -0.691 0.000 0.885 95 N CB 0.000 37.458 38.487 -1.715 0.000 1.341 95 N HN 0.000 nan 8.380 nan 0.000 0.667