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 1fnk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMIRGIRGAT TVERDTEEEI LQKTKQLLEK IIEENHTKPE DVVQMLLSAT DATA SEQUENCE PDLHAVFPAK AVRELSGWQY VPVTXMQEMD VTGGLKKKIS VMMTVQTDVP DATA SEQUENCE QDQIRHVYLE KAVVLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 M N 3.876 123.477 119.600 0.002 0.000 2.508 2 M HA 0.747 5.227 4.480 0.001 0.000 0.327 2 M C -1.227 175.076 176.300 0.005 0.000 1.160 2 M CA -0.640 54.662 55.300 0.005 0.000 0.980 2 M CB 1.285 33.890 32.600 0.008 0.000 1.693 2 M HN 0.489 nan 8.290 nan 0.000 0.452 3 I N 4.542 125.116 120.570 0.007 0.000 2.433 3 I HA 0.542 4.712 4.170 0.001 0.000 0.292 3 I C -0.405 175.722 176.117 0.017 0.000 1.001 3 I CA -0.595 60.710 61.300 0.008 0.000 1.119 3 I CB 1.373 39.377 38.000 0.006 0.000 1.289 3 I HN 0.593 nan 8.210 nan 0.000 0.438 4 R N 3.239 123.751 120.500 0.019 0.000 2.750 4 R HA 0.646 4.986 4.340 0.001 0.000 0.281 4 R C -0.215 176.109 176.300 0.040 0.000 0.972 4 R CA -0.817 55.302 56.100 0.032 0.000 0.912 4 R CB 2.410 32.726 30.300 0.027 0.000 1.187 4 R HN 0.794 nan 8.270 nan 0.000 0.464 5 G N 1.879 110.719 108.800 0.066 0.000 2.367 5 G HA2 0.595 4.556 3.960 0.001 0.000 0.314 5 G HA3 0.595 4.556 3.960 0.001 0.000 0.314 5 G C -0.289 174.688 174.900 0.128 0.000 1.130 5 G CA -0.537 44.612 45.100 0.082 0.000 0.864 5 G HN 0.404 nan 8.290 nan 0.000 0.486 6 I N 1.762 122.388 120.570 0.093 0.000 2.382 6 I HA 0.379 4.549 4.170 0.001 0.000 0.286 6 I C 0.512 176.719 176.117 0.150 0.000 1.002 6 I CA -0.713 60.625 61.300 0.062 0.000 1.135 6 I CB 1.898 39.859 38.000 -0.065 0.000 1.288 6 I HN 0.377 nan 8.210 nan 0.000 0.448 7 R N 3.550 124.287 120.500 0.395 0.000 2.543 7 R HA 0.802 5.143 4.340 0.001 0.000 0.268 7 R C -0.211 176.040 176.300 -0.082 0.000 1.067 7 R CA -0.367 55.815 56.100 0.137 0.000 1.142 7 R CB 1.647 31.996 30.300 0.081 0.000 1.110 7 R HN 0.874 nan 8.270 nan 0.000 0.549 8 G N -0.444 108.239 108.800 -0.195 0.000 2.632 8 G HA2 0.598 4.558 3.960 0.001 0.000 0.292 8 G HA3 0.598 4.558 3.960 0.001 0.000 0.292 8 G C -2.067 172.716 174.900 -0.195 0.000 1.465 8 G CA -0.065 44.836 45.100 -0.333 0.000 0.824 8 G HN 0.760 nan 8.290 nan 0.000 0.509 9 A N -0.351 122.371 122.820 -0.164 0.000 2.605 9 A HA 0.975 5.296 4.320 0.001 0.000 0.294 9 A C -0.583 177.027 177.584 0.042 0.000 1.062 9 A CA 0.190 52.239 52.037 0.021 0.000 0.682 9 A CB 1.745 20.853 19.000 0.180 0.000 1.278 9 A HN 1.901 nan 8.150 nan 0.000 0.410 10 T N -0.476 114.101 114.554 0.039 0.000 2.739 10 T HA 0.825 5.175 4.350 0.001 0.000 0.303 10 T C -1.002 173.711 174.700 0.021 0.000 1.389 10 T CA 0.458 62.575 62.100 0.029 0.000 1.001 10 T CB 1.638 70.507 68.868 0.001 0.000 1.436 10 T HN 2.115 nan 8.240 nan 0.000 0.500 11 T N -0.722 113.839 114.554 0.013 0.000 2.903 11 T HA 0.772 5.123 4.350 0.001 0.000 0.299 11 T C -0.448 174.250 174.700 -0.004 0.000 1.093 11 T CA -0.519 61.584 62.100 0.004 0.000 1.002 11 T CB 1.104 69.976 68.868 0.007 0.000 1.127 11 T HN 1.123 nan 8.240 nan 0.000 0.488 12 V N -0.196 119.712 119.914 -0.010 0.000 2.815 12 V HA 0.731 4.852 4.120 0.001 0.000 0.314 12 V C 1.067 177.155 176.094 -0.011 0.000 1.064 12 V CA -0.828 61.465 62.300 -0.012 0.000 0.952 12 V CB 1.560 33.373 31.823 -0.018 0.000 1.020 12 V HN 1.039 nan 8.190 nan 0.000 0.439 13 E N 2.286 122.480 120.200 -0.009 0.000 2.122 13 E HA 0.128 4.479 4.350 0.001 0.000 0.190 13 E C 0.812 177.408 176.600 -0.008 0.000 0.977 13 E CA 1.079 57.474 56.400 -0.007 0.000 0.820 13 E CB 0.306 30.002 29.700 -0.006 0.000 0.770 13 E HN 0.774 nan 8.360 nan 0.000 0.462 14 R N 0.042 120.536 120.500 -0.009 0.000 2.750 14 R HA 0.255 4.596 4.340 0.001 0.000 0.281 14 R C -1.301 174.992 176.300 -0.012 0.000 0.972 14 R CA -0.748 55.347 56.100 -0.008 0.000 0.912 14 R CB 1.357 31.653 30.300 -0.006 0.000 1.187 14 R HN -0.068 nan 8.270 nan 0.000 0.464 15 D N 2.013 122.408 120.400 -0.009 0.000 2.470 15 D HA 0.067 4.707 4.640 0.001 0.000 0.226 15 D C -0.927 175.368 176.300 -0.009 0.000 1.196 15 D CA 0.239 54.231 54.000 -0.013 0.000 0.979 15 D CB 0.265 41.064 40.800 -0.002 0.000 1.059 15 D HN 0.526 nan 8.370 nan 0.000 0.515 16 T N -0.712 113.833 114.554 -0.015 0.000 2.909 16 T HA 0.278 4.628 4.350 0.001 0.000 0.299 16 T C 0.948 175.638 174.700 -0.016 0.000 1.073 16 T CA -0.910 61.183 62.100 -0.013 0.000 0.999 16 T CB 1.740 70.603 68.868 -0.009 0.000 1.098 16 T HN 0.200 nan 8.240 nan 0.000 0.477 17 E N 0.785 120.977 120.200 -0.015 0.000 2.070 17 E HA -0.259 4.092 4.350 0.001 0.000 0.197 17 E C 1.334 177.928 176.600 -0.011 0.000 1.004 17 E CA 1.940 58.332 56.400 -0.013 0.000 0.805 17 E CB 0.003 29.699 29.700 -0.007 0.000 0.744 17 E HN 0.770 nan 8.360 nan 0.000 0.451 18 E N 0.732 120.926 120.200 -0.010 0.000 2.023 18 E HA -0.229 4.122 4.350 0.001 0.000 0.196 18 E C 1.952 178.544 176.600 -0.013 0.000 1.003 18 E CA 1.669 58.063 56.400 -0.011 0.000 0.809 18 E CB -0.245 29.450 29.700 -0.009 0.000 0.755 18 E HN 0.359 nan 8.360 nan 0.000 0.449 19 E N 0.063 120.254 120.200 -0.014 0.000 2.106 19 E HA -0.133 4.217 4.350 0.001 0.000 0.192 19 E C 2.044 178.633 176.600 -0.018 0.000 0.984 19 E CA 0.659 57.050 56.400 -0.015 0.000 0.806 19 E CB -0.052 29.640 29.700 -0.014 0.000 0.750 19 E HN 0.223 nan 8.360 nan 0.000 0.458 20 I N 0.912 121.471 120.570 -0.019 0.000 2.179 20 I HA -0.305 3.865 4.170 0.001 0.000 0.242 20 I C 2.354 178.460 176.117 -0.019 0.000 1.088 20 I CA 0.970 62.258 61.300 -0.021 0.000 1.357 20 I CB -0.179 37.806 38.000 -0.025 0.000 1.051 20 I HN 0.222 nan 8.210 nan 0.000 0.409 21 L N 0.050 121.263 121.223 -0.017 0.000 2.093 21 L HA -0.237 4.104 4.340 0.001 0.000 0.208 21 L C 2.660 179.513 176.870 -0.029 0.000 1.085 21 L CA 1.324 56.153 54.840 -0.019 0.000 0.755 21 L CB -0.649 41.402 42.059 -0.013 0.000 0.904 21 L HN 0.410 nan 8.230 nan 0.000 0.435 22 Q N 0.812 120.596 119.800 -0.026 0.000 2.020 22 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 22 Q C 2.136 178.115 176.000 -0.034 0.000 0.982 22 Q CA 1.637 57.423 55.803 -0.030 0.000 0.838 22 Q CB 0.115 28.840 28.738 -0.023 0.000 0.899 22 Q HN 0.412 nan 8.270 nan 0.000 0.423 23 K N -0.581 119.802 120.400 -0.029 0.000 2.155 23 K HA -0.031 4.289 4.320 0.001 0.000 0.203 23 K C 2.084 178.661 176.600 -0.038 0.000 1.052 23 K CA 1.461 57.730 56.287 -0.030 0.000 0.948 23 K CB 0.082 32.569 32.500 -0.022 0.000 0.728 23 K HN 0.217 nan 8.250 nan 0.000 0.448 24 T N 1.450 115.981 114.554 -0.039 0.000 2.777 24 T HA -0.137 4.214 4.350 0.001 0.000 0.266 24 T C 1.789 176.446 174.700 -0.072 0.000 1.040 24 T CA 1.187 63.259 62.100 -0.046 0.000 1.141 24 T CB 0.003 68.852 68.868 -0.033 0.000 0.868 24 T HN 0.257 nan 8.240 nan 0.000 0.444 25 K N 0.719 121.074 120.400 -0.074 0.000 2.057 25 K HA -0.182 4.138 4.320 0.001 0.000 0.207 25 K C 2.455 178.993 176.600 -0.103 0.000 1.049 25 K CA 1.394 57.621 56.287 -0.101 0.000 0.931 25 K CB -0.097 32.353 32.500 -0.083 0.000 0.714 25 K HN 0.103 nan 8.250 nan 0.000 0.440 26 Q N 0.864 120.618 119.800 -0.075 0.000 2.124 26 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 26 Q C 1.925 177.880 176.000 -0.075 0.000 0.977 26 Q CA 1.251 57.014 55.803 -0.067 0.000 0.850 26 Q CB -0.263 28.447 28.738 -0.047 0.000 0.901 26 Q HN 0.361 nan 8.270 nan 0.000 0.429 27 L N -0.494 120.683 121.223 -0.075 0.000 2.027 27 L HA -0.083 4.257 4.340 0.001 0.000 0.206 27 L C 1.903 178.709 176.870 -0.106 0.000 1.074 27 L CA 1.699 56.491 54.840 -0.081 0.000 0.745 27 L CB -0.589 41.427 42.059 -0.071 0.000 0.898 27 L HN 0.352 nan 8.230 nan 0.000 0.433 28 L N -0.739 120.405 121.223 -0.133 0.000 2.083 28 L HA -0.189 4.151 4.340 0.001 0.000 0.209 28 L C 2.478 179.232 176.870 -0.193 0.000 1.083 28 L CA 1.344 56.072 54.840 -0.186 0.000 0.752 28 L CB -0.631 41.263 42.059 -0.276 0.000 0.899 28 L HN 0.342 nan 8.230 nan 0.000 0.433 29 E N -0.264 119.836 120.200 -0.167 0.000 2.150 29 E HA -0.192 4.158 4.350 0.001 0.000 0.193 29 E C 2.131 178.672 176.600 -0.098 0.000 0.985 29 E CA 0.646 56.964 56.400 -0.136 0.000 0.814 29 E CB 0.079 29.713 29.700 -0.110 0.000 0.752 29 E HN 0.220 nan 8.360 nan 0.000 0.466 30 K N 0.841 121.187 120.400 -0.091 0.000 2.057 30 K HA -0.064 4.256 4.320 0.001 0.000 0.206 30 K C 2.063 178.609 176.600 -0.090 0.000 1.050 30 K CA 0.776 57.016 56.287 -0.079 0.000 0.935 30 K CB -0.232 32.227 32.500 -0.069 0.000 0.715 30 K HN 0.179 nan 8.250 nan 0.000 0.439 31 I N 0.698 121.209 120.570 -0.097 0.000 2.142 31 I HA -0.291 3.880 4.170 0.001 0.000 0.240 31 I C 2.256 178.329 176.117 -0.073 0.000 1.078 31 I CA 1.130 62.374 61.300 -0.093 0.000 1.343 31 I CB -0.295 37.657 38.000 -0.079 0.000 1.046 31 I HN 0.045 nan 8.210 nan 0.000 0.405 32 I N 1.093 121.632 120.570 -0.052 0.000 2.163 32 I HA -0.321 3.849 4.170 0.001 0.000 0.243 32 I C 2.671 178.771 176.117 -0.028 0.000 1.085 32 I CA 1.974 63.279 61.300 0.008 0.000 1.347 32 I CB -0.533 37.475 38.000 0.012 0.000 1.044 32 I HN 0.366 nan 8.210 nan 0.000 0.408 33 E N 0.808 120.971 120.200 -0.062 0.000 2.072 33 E HA -0.213 4.138 4.350 0.001 0.000 0.191 33 E C 1.845 178.312 176.600 -0.222 0.000 0.985 33 E CA 0.979 57.331 56.400 -0.079 0.000 0.801 33 E CB -0.337 29.335 29.700 -0.047 0.000 0.750 33 E HN 0.388 nan 8.360 nan 0.000 0.452 34 E N 0.757 120.836 120.200 -0.201 0.000 2.204 34 E HA -0.075 4.275 4.350 0.001 0.000 0.194 34 E C 1.276 177.653 176.600 -0.372 0.000 0.989 34 E CA 0.745 56.997 56.400 -0.248 0.000 0.824 34 E CB -0.107 29.504 29.700 -0.149 0.000 0.756 34 E HN 0.454 nan 8.360 nan 0.000 0.477 35 N N -0.251 118.262 118.700 -0.311 0.000 2.184 35 N HA 0.000 4.741 4.740 0.001 0.000 0.206 35 N C -0.601 174.821 175.510 -0.147 0.000 1.151 35 N CA 0.024 52.935 53.050 -0.232 0.000 0.878 35 N CB 0.475 38.894 38.487 -0.113 0.000 1.014 35 N HN 0.255 nan 8.380 nan 0.000 0.512 36 H N -0.244 118.836 119.070 0.018 0.000 2.770 36 H HA -0.116 4.440 4.556 0.000 0.000 0.309 36 H C -0.596 174.759 175.328 0.045 0.000 1.206 36 H CA 0.545 56.610 56.048 0.029 0.000 1.147 36 H CB -2.199 27.573 29.762 0.016 0.000 1.422 36 H HN 0.021 nan 8.280 nan 0.000 0.420 37 T N 1.573 116.208 114.554 0.135 0.000 2.779 37 T HA 0.224 4.574 4.350 0.001 0.000 0.296 37 T C 0.778 175.581 174.700 0.172 0.000 0.938 37 T CA -0.430 61.756 62.100 0.144 0.000 1.119 37 T CB 0.895 69.868 68.868 0.174 0.000 0.891 37 T HN 0.238 nan 8.240 nan 0.000 0.526 38 K N 4.863 125.308 120.400 0.076 0.000 2.143 38 K HA 0.238 4.558 4.320 0.001 0.000 0.272 38 K C -1.409 175.099 176.600 -0.154 0.000 1.001 38 K CA -2.221 54.078 56.287 0.019 0.000 0.915 38 K CB 1.030 33.524 32.500 -0.009 0.000 1.047 38 K HN 0.246 nan 8.250 nan 0.000 0.458 39 P HA -0.249 nan 4.420 nan 0.000 0.218 39 P C 0.703 177.686 177.300 -0.527 0.000 1.149 39 P CA 1.439 63.992 63.100 -0.912 0.000 0.817 39 P CB 0.219 31.253 31.700 -1.109 0.000 0.785 40 E N 0.168 120.202 120.200 -0.277 0.000 2.268 40 E HA -0.168 4.182 4.350 0.001 0.000 0.195 40 E C 0.839 177.352 176.600 -0.145 0.000 0.995 40 E CA 0.990 57.287 56.400 -0.172 0.000 0.836 40 E CB -0.833 28.805 29.700 -0.102 0.000 0.763 40 E HN 0.207 nan 8.360 nan 0.000 0.491 41 D N 1.217 121.531 120.400 -0.143 0.000 2.323 41 D HA 0.029 4.670 4.640 0.001 0.000 0.209 41 D C 0.329 176.566 176.300 -0.105 0.000 0.973 41 D CA 0.255 54.198 54.000 -0.095 0.000 0.874 41 D CB 0.319 41.084 40.800 -0.059 0.000 0.930 41 D HN 0.004 nan 8.370 nan 0.000 0.521 42 V N 1.731 121.539 119.914 -0.176 0.000 2.470 42 V HA -0.008 4.112 4.120 0.001 0.000 0.276 42 V C 1.741 177.769 176.094 -0.110 0.000 1.040 42 V CA -0.184 62.023 62.300 -0.155 0.000 1.008 42 V CB 1.601 33.252 31.823 -0.287 0.000 0.990 42 V HN -0.117 nan 8.190 nan 0.000 0.477 43 V N 4.309 124.190 119.914 -0.056 0.000 2.270 43 V HA -0.077 4.043 4.120 0.001 0.000 0.245 43 V C 0.794 176.874 176.094 -0.024 0.000 1.043 43 V CA 1.965 64.243 62.300 -0.036 0.000 1.014 43 V CB -0.513 31.300 31.823 -0.017 0.000 0.645 43 V HN 1.108 nan 8.190 nan 0.000 0.447 44 Q N -1.622 118.176 119.800 -0.004 0.000 2.804 44 Q HA 0.575 4.916 4.340 0.001 0.000 0.302 44 Q C -1.131 174.898 176.000 0.048 0.000 0.885 44 Q CA -0.738 55.076 55.803 0.018 0.000 0.759 44 Q CB 2.242 30.990 28.738 0.017 0.000 1.465 44 Q HN 0.229 nan 8.270 nan 0.000 0.432 45 M N 1.359 120.998 119.600 0.065 0.000 2.378 45 M HA 0.513 4.993 4.480 0.001 0.000 0.289 45 M C -2.237 174.100 176.300 0.062 0.000 1.136 45 M CA -0.914 54.438 55.300 0.085 0.000 0.917 45 M CB 2.202 34.889 32.600 0.145 0.000 1.669 45 M HN 0.636 nan 8.290 nan 0.000 0.461 46 L N 5.043 126.299 121.223 0.056 0.000 2.319 46 L HA 0.586 4.926 4.340 0.001 0.000 0.281 46 L C -1.398 175.499 176.870 0.046 0.000 1.005 46 L CA -0.338 54.529 54.840 0.045 0.000 0.828 46 L CB 1.513 43.596 42.059 0.040 0.000 1.227 46 L HN 0.597 nan 8.230 nan 0.000 0.415 47 L N 2.977 124.229 121.223 0.048 0.000 2.325 47 L HA 0.790 5.130 4.340 0.001 0.000 0.278 47 L C 0.196 177.097 176.870 0.053 0.000 1.023 47 L CA -0.066 54.802 54.840 0.048 0.000 0.811 47 L CB 1.898 43.990 42.059 0.055 0.000 1.249 47 L HN 0.734 nan 8.230 nan 0.000 0.431 48 S N 1.317 117.043 115.700 0.042 0.000 2.588 48 S HA 1.010 5.481 4.470 0.001 0.000 0.275 48 S C -0.988 173.624 174.600 0.021 0.000 1.130 48 S CA -0.527 57.696 58.200 0.038 0.000 0.855 48 S CB 2.153 65.373 63.200 0.033 0.000 1.116 48 S HN 0.896 nan 8.310 nan 0.000 0.472 49 A N 1.361 124.185 122.820 0.007 0.000 2.539 49 A HA 0.851 5.172 4.320 0.001 0.000 0.296 49 A C 0.080 177.641 177.584 -0.038 0.000 1.073 49 A CA -0.637 51.386 52.037 -0.024 0.000 0.700 49 A CB 0.996 19.965 19.000 -0.051 0.000 1.296 49 A HN 1.451 nan 8.150 nan 0.000 0.405 50 T N 0.365 114.891 114.554 -0.047 0.000 2.856 50 T HA 0.382 4.732 4.350 0.001 0.000 0.306 50 T C -1.607 173.036 174.700 -0.094 0.000 1.062 50 T CA -0.873 61.198 62.100 -0.048 0.000 1.083 50 T CB 0.442 69.289 68.868 -0.036 0.000 0.984 50 T HN 0.451 nan 8.240 nan 0.000 0.542 51 P HA -0.032 nan 4.420 nan 0.000 0.249 51 P C 0.142 177.346 177.300 -0.160 0.000 1.227 51 P CA 0.653 63.699 63.100 -0.090 0.000 0.753 51 P CB -0.178 31.520 31.700 -0.003 0.000 0.966 52 D N -1.466 118.822 120.400 -0.185 0.000 2.398 52 D HA 0.046 4.686 4.640 0.001 0.000 0.210 52 D C 0.525 176.653 176.300 -0.287 0.000 1.094 52 D CA -0.037 53.871 54.000 -0.152 0.000 0.839 52 D CB -0.472 40.302 40.800 -0.044 0.000 0.963 52 D HN 0.199 nan 8.370 nan 0.000 0.506 53 L N 1.102 122.065 121.223 -0.434 0.000 2.272 53 L HA 0.401 4.741 4.340 0.001 0.000 0.289 53 L C 0.408 176.938 176.870 -0.567 0.000 1.032 53 L CA -0.552 54.080 54.840 -0.347 0.000 0.810 53 L CB 1.245 43.186 42.059 -0.197 0.000 1.205 53 L HN 0.073 nan 8.230 nan 0.000 0.422 54 H N 1.913 120.928 119.070 -0.091 0.000 3.680 54 H HA 0.179 4.736 4.556 0.001 0.000 0.260 54 H C 1.580 176.817 175.328 -0.151 0.000 1.183 54 H CA 0.482 56.451 56.048 -0.132 0.000 1.159 54 H CB 0.960 30.664 29.762 -0.097 0.000 1.567 54 H HN 0.750 nan 8.280 nan 0.000 0.648 55 A N 1.305 124.113 122.820 -0.021 0.000 1.972 55 A HA 0.125 4.445 4.320 0.001 0.000 0.219 55 A C 1.163 178.699 177.584 -0.079 0.000 1.169 55 A CA 1.549 53.563 52.037 -0.038 0.000 0.635 55 A CB 0.136 19.121 19.000 -0.025 0.000 0.810 55 A HN 0.126 nan 8.150 nan 0.000 0.446 56 V N -2.786 117.049 119.914 -0.132 0.000 3.234 56 V HA 0.437 4.557 4.120 0.001 0.000 0.280 56 V C -1.972 174.019 176.094 -0.172 0.000 1.580 56 V CA -1.228 60.993 62.300 -0.133 0.000 1.032 56 V CB 1.542 33.348 31.823 -0.027 0.000 1.203 56 V HN 0.191 nan 8.190 nan 0.000 0.459 57 F N 5.045 124.999 119.950 0.006 0.000 2.444 57 F HA 0.425 4.953 4.527 0.000 0.000 0.360 57 F C -1.307 174.490 175.800 -0.005 0.000 1.106 57 F CA -1.521 56.480 58.000 0.002 0.000 1.170 57 F CB 1.230 40.235 39.000 0.008 0.000 1.113 57 F HN 0.386 nan 8.300 nan 0.000 0.521 58 P HA -0.262 nan 4.420 nan 0.000 0.218 58 P C 1.365 178.709 177.300 0.072 0.000 1.146 58 P CA 1.708 64.855 63.100 0.078 0.000 0.820 58 P CB 0.148 31.881 31.700 0.055 0.000 0.778 59 A N -0.277 122.607 122.820 0.108 0.000 2.076 59 A HA -0.234 4.086 4.320 0.001 0.000 0.220 59 A C 2.201 179.813 177.584 0.046 0.000 1.160 59 A CA 1.494 53.569 52.037 0.062 0.000 0.653 59 A CB -1.116 17.910 19.000 0.042 0.000 0.801 59 A HN 0.153 nan 8.150 nan 0.000 0.455 60 K N -0.336 120.106 120.400 0.069 0.000 2.280 60 K HA -0.078 4.242 4.320 0.001 0.000 0.202 60 K C 1.954 178.561 176.600 0.011 0.000 1.047 60 K CA 0.945 57.260 56.287 0.046 0.000 0.942 60 K CB -0.247 32.292 32.500 0.066 0.000 0.739 60 K HN 0.451 nan 8.250 nan 0.000 0.457 61 A N 0.303 123.121 122.820 -0.004 0.000 2.014 61 A HA -0.056 4.265 4.320 0.001 0.000 0.218 61 A C 2.011 179.554 177.584 -0.069 0.000 1.163 61 A CA 0.906 52.920 52.037 -0.038 0.000 0.652 61 A CB -0.216 18.754 19.000 -0.050 0.000 0.808 61 A HN 0.140 nan 8.150 nan 0.000 0.449 62 V N 0.123 120.003 119.914 -0.058 0.000 2.720 62 V HA -0.255 3.865 4.120 0.001 0.000 0.256 62 V C 2.475 178.544 176.094 -0.042 0.000 1.082 62 V CA 2.053 64.308 62.300 -0.075 0.000 1.101 62 V CB -0.895 30.931 31.823 0.006 0.000 0.693 62 V HN 0.552 nan 8.190 nan 0.000 0.479 63 R N 0.068 120.554 120.500 -0.024 0.000 2.189 63 R HA -0.109 4.231 4.340 0.001 0.000 0.223 63 R C 1.970 178.254 176.300 -0.027 0.000 1.092 63 R CA 1.150 57.241 56.100 -0.016 0.000 0.989 63 R CB -0.157 30.137 30.300 -0.010 0.000 0.876 63 R HN 0.617 nan 8.270 nan 0.000 0.457 64 E N 0.184 120.356 120.200 -0.048 0.000 2.478 64 E HA 0.048 4.398 4.350 0.001 0.000 0.194 64 E C 0.008 176.566 176.600 -0.071 0.000 1.045 64 E CA -0.031 56.338 56.400 -0.051 0.000 0.868 64 E CB 0.259 29.927 29.700 -0.054 0.000 0.885 64 E HN 0.238 nan 8.360 nan 0.000 0.505 65 L N 0.775 121.933 121.223 -0.108 0.000 2.453 65 L HA 0.136 4.477 4.340 0.001 0.000 0.261 65 L C 0.560 177.420 176.870 -0.017 0.000 1.179 65 L CA -0.399 54.347 54.840 -0.157 0.000 0.813 65 L CB 1.068 42.866 42.059 -0.435 0.000 1.110 65 L HN -0.087 nan 8.230 nan 0.000 0.466 66 S N 0.596 116.321 115.700 0.041 0.000 2.410 66 S HA 0.494 4.964 4.470 0.001 0.000 0.304 66 S C 0.614 175.360 174.600 0.243 0.000 1.095 66 S CA 0.167 58.434 58.200 0.112 0.000 1.089 66 S CB 0.195 63.441 63.200 0.076 0.000 0.968 66 S HN 0.942 nan 8.310 nan 0.000 0.480 67 G N 4.324 113.237 108.800 0.188 0.000 2.137 67 G HA2 -0.216 3.744 3.960 0.001 0.000 0.237 67 G HA3 -0.216 3.744 3.960 0.001 0.000 0.237 67 G C 0.059 175.061 174.900 0.171 0.000 1.002 67 G CA 0.216 45.411 45.100 0.158 0.000 0.702 67 G HN 0.710 nan 8.290 nan 0.000 0.515 68 W N 0.625 121.899 121.300 -0.044 0.000 3.132 68 W HA 0.283 4.944 4.660 0.002 0.000 0.364 68 W C 2.308 178.780 176.519 -0.078 0.000 1.129 68 W CA 0.528 57.852 57.345 -0.036 0.000 1.815 68 W CB 0.077 29.522 29.460 -0.025 0.000 1.099 68 W HN 0.633 nan 8.180 nan 0.000 0.605 69 Q N -1.139 118.645 119.800 -0.026 0.000 2.291 69 Q HA -0.204 4.136 4.340 0.001 0.000 0.206 69 Q C 0.817 176.666 176.000 -0.252 0.000 0.976 69 Q CA 1.568 57.251 55.803 -0.200 0.000 0.875 69 Q CB -0.794 27.713 28.738 -0.385 0.000 0.927 69 Q HN 0.445 nan 8.270 nan 0.000 0.450 70 Y N 0.369 120.672 120.300 0.006 0.000 2.457 70 Y HA 0.246 4.796 4.550 0.001 0.000 0.263 70 Y C 0.263 176.135 175.900 -0.047 0.000 1.164 70 Y CA -0.879 57.205 58.100 -0.027 0.000 1.274 70 Y CB 1.162 39.593 38.460 -0.048 0.000 1.097 70 Y HN -0.097 nan 8.280 nan 0.000 0.523 71 V N 4.969 124.924 119.914 0.067 0.000 2.427 71 V HA 0.081 4.202 4.120 0.001 0.000 0.268 71 V C -1.903 174.230 176.094 0.065 0.000 1.046 71 V CA -1.955 60.354 62.300 0.015 0.000 0.970 71 V CB 0.154 31.960 31.823 -0.028 0.000 1.001 71 V HN 0.055 nan 8.190 nan 0.000 0.476 72 P HA 0.260 nan 4.420 nan 0.000 0.271 72 P C -0.888 176.440 177.300 0.047 0.000 1.220 72 P CA 0.074 63.198 63.100 0.040 0.000 0.768 72 P CB 1.312 33.026 31.700 0.023 0.000 0.848 73 V N 2.650 122.587 119.914 0.039 0.000 2.760 73 V HA 0.561 4.681 4.120 0.001 0.000 0.309 73 V C 0.340 176.435 176.094 0.002 0.000 1.077 73 V CA -0.337 61.987 62.300 0.039 0.000 0.910 73 V CB 2.056 33.915 31.823 0.060 0.000 1.008 73 V HN 0.736 nan 8.190 nan 0.000 0.424 77 Q N 1.761 121.592 119.800 0.052 0.000 2.278 77 Q HA 0.362 4.702 4.340 0.001 0.000 0.257 77 Q C -0.964 175.050 176.000 0.023 0.000 0.928 77 Q CA -0.248 55.574 55.803 0.032 0.000 0.932 77 Q CB 1.439 30.196 28.738 0.033 0.000 1.221 77 Q HN 0.657 nan 8.270 nan 0.000 0.434 78 E N 3.073 123.281 120.200 0.013 0.000 2.392 78 E HA 0.080 4.430 4.350 0.001 0.000 0.256 78 E C -0.359 176.247 176.600 0.010 0.000 1.145 78 E CA -0.297 56.111 56.400 0.013 0.000 0.929 78 E CB 0.879 30.585 29.700 0.010 0.000 0.998 78 E HN 0.603 nan 8.360 nan 0.000 0.442 79 M N 2.683 122.290 119.600 0.012 0.000 2.238 79 M HA -0.027 4.454 4.480 0.001 0.000 0.350 79 M C -0.649 175.655 176.300 0.006 0.000 1.321 79 M CA 0.217 55.523 55.300 0.010 0.000 1.097 79 M CB 0.460 33.066 32.600 0.010 0.000 1.713 79 M HN 0.324 nan 8.290 nan 0.000 0.455 80 D N 4.648 125.052 120.400 0.007 0.000 2.441 80 D HA 0.326 4.966 4.640 0.001 0.000 0.221 80 D C -1.297 175.005 176.300 0.004 0.000 1.156 80 D CA -0.142 53.861 54.000 0.005 0.000 0.896 80 D CB 0.545 41.349 40.800 0.007 0.000 1.028 80 D HN 0.284 nan 8.370 nan 0.000 0.509 81 V N 3.697 123.612 119.914 0.002 0.000 2.398 81 V HA 0.294 4.415 4.120 0.001 0.000 0.286 81 V C 0.663 176.757 176.094 -0.000 0.000 1.026 81 V CA -0.923 61.377 62.300 0.001 0.000 0.868 81 V CB 1.461 33.283 31.823 -0.000 0.000 0.982 81 V HN 0.685 nan 8.190 nan 0.000 0.443 82 T N 1.536 116.090 114.554 0.000 0.000 2.831 82 T HA 0.404 4.754 4.350 0.001 0.000 0.291 82 T C 1.230 175.928 174.700 -0.002 0.000 0.981 82 T CA 0.519 62.618 62.100 -0.000 0.000 1.174 82 T CB 0.533 69.401 68.868 0.000 0.000 0.929 82 T HN 1.795 nan 8.240 nan 0.000 0.532 83 G N 2.268 111.067 108.800 -0.003 0.000 2.176 83 G HA2 -0.082 3.879 3.960 0.001 0.000 0.232 83 G HA3 -0.082 3.879 3.960 0.001 0.000 0.232 83 G C 0.494 175.391 174.900 -0.006 0.000 0.986 83 G CA -0.074 45.023 45.100 -0.004 0.000 0.643 83 G HN 1.289 nan 8.290 nan 0.000 0.522 84 G N -0.673 108.124 108.800 -0.005 0.000 2.616 84 G HA2 0.519 4.479 3.960 0.001 0.000 0.268 84 G HA3 0.519 4.479 3.960 0.001 0.000 0.268 84 G C 0.361 175.258 174.900 -0.006 0.000 1.213 84 G CA -0.523 44.573 45.100 -0.006 0.000 0.926 84 G HN 0.750 nan 8.290 nan 0.000 0.523 85 L N 1.039 122.259 121.223 -0.005 0.000 2.477 85 L HA 0.127 4.467 4.340 0.001 0.000 0.272 85 L C 0.440 177.307 176.870 -0.004 0.000 1.157 85 L CA -0.345 54.493 54.840 -0.003 0.000 0.889 85 L CB 0.391 42.450 42.059 0.001 0.000 1.158 85 L HN 0.383 nan 8.230 nan 0.000 0.473 86 K N 4.603 124.999 120.400 -0.006 0.000 2.102 86 K HA 0.142 4.463 4.320 0.001 0.000 0.244 86 K C 0.245 176.838 176.600 -0.013 0.000 1.021 86 K CA -0.584 55.697 56.287 -0.010 0.000 0.913 86 K CB 0.370 32.865 32.500 -0.008 0.000 1.062 86 K HN 0.399 nan 8.250 nan 0.000 0.485 87 K N 0.228 120.615 120.400 -0.023 0.000 3.177 87 K HA -0.259 4.062 4.320 0.001 0.000 0.266 87 K C -0.060 176.527 176.600 -0.021 0.000 0.937 87 K CA 0.839 57.109 56.287 -0.030 0.000 0.702 87 K CB -1.012 31.473 32.500 -0.024 0.000 1.365 87 K HN 0.461 nan 8.250 nan 0.000 0.466 88 K N 1.183 121.573 120.400 -0.017 0.000 2.164 88 K HA 0.513 4.834 4.320 0.001 0.000 0.258 88 K C -0.571 176.026 176.600 -0.005 0.000 0.951 88 K CA -0.688 55.597 56.287 -0.003 0.000 0.844 88 K CB 0.926 33.433 32.500 0.011 0.000 1.099 88 K HN 0.134 nan 8.250 nan 0.000 0.435 89 I N 2.125 122.696 120.570 0.002 0.000 2.509 89 I HA 0.241 4.411 4.170 0.001 0.000 0.293 89 I C -0.481 175.644 176.117 0.013 0.000 1.020 89 I CA -0.566 60.735 61.300 0.002 0.000 1.088 89 I CB 2.256 40.252 38.000 -0.006 0.000 1.267 89 I HN 0.552 nan 8.210 nan 0.000 0.430 90 S N 3.870 119.580 115.700 0.017 0.000 2.648 90 S HA 0.768 5.238 4.470 0.001 0.000 0.305 90 S C -0.797 173.811 174.600 0.013 0.000 1.094 90 S CA -0.661 57.552 58.200 0.021 0.000 0.983 90 S CB 2.579 65.801 63.200 0.038 0.000 1.101 90 S HN 0.288 nan 8.310 nan 0.000 0.514 91 V N 2.206 122.122 119.914 0.003 0.000 2.686 91 V HA 0.575 4.695 4.120 0.001 0.000 0.306 91 V C -1.120 174.988 176.094 0.022 0.000 1.065 91 V CA -0.516 61.789 62.300 0.008 0.000 0.894 91 V CB 1.738 33.552 31.823 -0.016 0.000 1.004 91 V HN 0.823 nan 8.190 nan 0.000 0.424 92 M N 6.179 125.802 119.600 0.039 0.000 1.960 92 M HA 0.522 5.002 4.480 0.001 0.000 0.271 92 M C -0.997 175.338 176.300 0.058 0.000 0.862 92 M CA -0.132 55.199 55.300 0.050 0.000 0.854 92 M CB 1.078 33.706 32.600 0.047 0.000 1.575 92 M HN 0.696 nan 8.290 nan 0.000 0.375 93 M N 2.819 122.458 119.600 0.064 0.000 2.144 93 M HA 0.412 4.892 4.480 0.001 0.000 0.356 93 M C -0.883 175.453 176.300 0.062 0.000 1.217 93 M CA 0.195 55.542 55.300 0.079 0.000 1.087 93 M CB 0.849 33.511 32.600 0.103 0.000 1.609 93 M HN 0.634 nan 8.290 nan 0.000 0.467 94 T N 5.394 119.978 114.554 0.050 0.000 2.749 94 T HA 0.551 4.901 4.350 0.001 0.000 0.287 94 T C -0.433 174.278 174.700 0.017 0.000 0.970 94 T CA -0.677 61.442 62.100 0.032 0.000 0.980 94 T CB 0.722 69.604 68.868 0.025 0.000 0.924 94 T HN 0.605 nan 8.240 nan 0.000 0.456 95 V N 1.556 121.477 119.914 0.013 0.000 3.102 95 V HA 0.656 4.776 4.120 0.001 0.000 0.312 95 V C -0.746 175.346 176.094 -0.004 0.000 1.135 95 V CA -1.283 61.016 62.300 -0.002 0.000 1.022 95 V CB 2.135 33.963 31.823 0.007 0.000 1.056 95 V HN 0.804 nan 8.190 nan 0.000 0.436 96 Q N 1.296 121.088 119.800 -0.014 0.000 2.256 96 Q HA 0.649 4.989 4.340 0.001 0.000 0.254 96 Q C -0.731 175.267 176.000 -0.004 0.000 0.916 96 Q CA 0.022 55.819 55.803 -0.011 0.000 0.932 96 Q CB 1.471 30.198 28.738 -0.020 0.000 1.207 96 Q HN 1.150 nan 8.270 nan 0.000 0.426 97 T N 1.803 116.358 114.554 0.002 0.000 3.003 97 T HA 0.106 4.457 4.350 0.001 0.000 0.354 97 T C -0.979 173.726 174.700 0.008 0.000 1.651 97 T CA -0.377 61.727 62.100 0.007 0.000 1.103 97 T CB 0.878 69.753 68.868 0.010 0.000 1.450 97 T HN 0.780 nan 8.240 nan 0.000 0.484 98 D N 1.792 122.198 120.400 0.010 0.000 2.349 98 D HA 0.159 4.800 4.640 0.001 0.000 0.214 98 D C 0.677 176.985 176.300 0.013 0.000 1.063 98 D CA 0.019 54.025 54.000 0.010 0.000 0.847 98 D CB -0.059 40.745 40.800 0.007 0.000 0.933 98 D HN 0.339 nan 8.370 nan 0.000 0.513 99 V N 2.047 121.971 119.914 0.016 0.000 2.521 99 V HA 0.168 4.289 4.120 0.001 0.000 0.286 99 V C -1.884 174.221 176.094 0.017 0.000 1.034 99 V CA -1.188 61.124 62.300 0.018 0.000 1.045 99 V CB 0.528 32.363 31.823 0.021 0.000 0.974 99 V HN 0.031 nan 8.190 nan 0.000 0.480 100 P HA -0.002 nan 4.420 nan 0.000 0.266 100 P C 0.802 178.121 177.300 0.032 0.000 1.193 100 P CA 0.155 63.270 63.100 0.024 0.000 0.770 100 P CB 0.469 32.183 31.700 0.024 0.000 0.836 101 Q N 2.672 122.497 119.800 0.041 0.000 2.133 101 Q HA -0.276 4.064 4.340 0.001 0.000 0.208 101 Q C 1.267 177.316 176.000 0.082 0.000 0.991 101 Q CA 2.147 57.989 55.803 0.064 0.000 0.867 101 Q CB -0.243 28.531 28.738 0.061 0.000 0.911 101 Q HN 0.556 nan 8.270 nan 0.000 0.417 102 D N -0.979 119.457 120.400 0.061 0.000 2.350 102 D HA -0.183 4.457 4.640 0.001 0.000 0.216 102 D C 1.148 177.483 176.300 0.059 0.000 0.968 102 D CA 0.805 54.843 54.000 0.063 0.000 0.894 102 D CB -0.059 40.767 40.800 0.044 0.000 0.909 102 D HN 0.477 nan 8.370 nan 0.000 0.520 103 Q N -0.340 119.487 119.800 0.044 0.000 2.352 103 Q HA 0.130 4.471 4.340 0.001 0.000 0.212 103 Q C 0.462 176.462 176.000 -0.001 0.000 0.888 103 Q CA -0.425 55.395 55.803 0.027 0.000 0.934 103 Q CB 1.033 29.784 28.738 0.023 0.000 1.093 103 Q HN 0.217 nan 8.270 nan 0.000 0.523 104 I N 2.507 123.065 120.570 -0.021 0.000 2.752 104 I HA -0.091 4.079 4.170 0.001 0.000 0.289 104 I C 0.456 176.437 176.117 -0.227 0.000 1.197 104 I CA 0.739 61.947 61.300 -0.153 0.000 1.432 104 I CB 0.090 37.951 38.000 -0.232 0.000 1.359 104 I HN 0.030 nan 8.210 nan 0.000 0.571 105 R N 6.626 126.978 120.500 -0.247 0.000 2.287 105 R HA 0.242 4.582 4.340 0.001 0.000 0.327 105 R C -0.119 176.026 176.300 -0.257 0.000 1.109 105 R CA -0.495 55.502 56.100 -0.172 0.000 1.013 105 R CB 0.053 30.281 30.300 -0.121 0.000 1.126 105 R HN 0.477 nan 8.270 nan 0.000 0.503 106 H N 1.281 120.336 119.070 -0.026 0.000 2.610 106 H HA 0.188 4.744 4.556 0.000 0.000 0.336 106 H C 0.063 175.269 175.328 -0.203 0.000 1.087 106 H CA -0.313 55.667 56.048 -0.112 0.000 1.405 106 H CB 1.698 31.444 29.762 -0.026 0.000 1.460 106 H HN 0.090 nan 8.280 nan 0.000 0.538 107 V N 5.279 125.027 119.914 -0.277 0.000 2.370 107 V HA 0.152 4.272 4.120 0.001 0.000 0.283 107 V C -0.750 175.048 176.094 -0.493 0.000 1.023 107 V CA -0.567 61.572 62.300 -0.268 0.000 0.857 107 V CB 0.306 32.034 31.823 -0.158 0.000 0.985 107 V HN 0.603 nan 8.190 nan 0.000 0.443 108 Y N 5.475 125.791 120.300 0.025 0.000 2.326 108 Y HA 0.665 5.215 4.550 -0.000 0.000 0.331 108 Y C -0.291 175.612 175.900 0.004 0.000 0.962 108 Y CA -0.806 57.302 58.100 0.015 0.000 1.167 108 Y CB 1.552 40.021 38.460 0.014 0.000 1.148 108 Y HN 0.375 nan 8.280 nan 0.000 0.463 109 L N 1.959 123.247 121.223 0.108 0.000 2.271 109 L HA 0.546 4.887 4.340 0.001 0.000 0.265 109 L C 0.553 177.456 176.870 0.055 0.000 1.013 109 L CA -0.960 53.916 54.840 0.059 0.000 0.820 109 L CB 0.682 42.750 42.059 0.016 0.000 1.352 109 L HN 0.660 nan 8.230 nan 0.000 0.443 110 E N 0.222 120.441 120.200 0.031 0.000 3.440 110 E HA -0.331 4.019 4.350 0.001 0.000 0.328 110 E C 0.998 177.613 176.600 0.026 0.000 1.514 110 E CA 1.548 57.961 56.400 0.022 0.000 1.926 110 E CB -0.649 29.059 29.700 0.014 0.000 1.874 110 E HN 0.595 nan 8.360 nan 0.000 0.471 111 K N 0.835 121.247 120.400 0.020 0.000 2.442 111 K HA 0.095 4.415 4.320 0.001 0.000 0.198 111 K C 1.692 178.306 176.600 0.022 0.000 1.042 111 K CA 0.800 57.096 56.287 0.015 0.000 0.958 111 K CB -0.065 32.440 32.500 0.008 0.000 0.766 111 K HN 0.424 nan 8.250 nan 0.000 0.474 112 A N 0.921 123.769 122.820 0.047 0.000 2.235 112 A HA -0.015 4.305 4.320 0.001 0.000 0.208 112 A C 1.941 179.568 177.584 0.072 0.000 1.172 112 A CA 0.356 52.438 52.037 0.076 0.000 0.786 112 A CB -0.262 18.824 19.000 0.143 0.000 0.804 112 A HN 0.145 nan 8.150 nan 0.000 0.479 113 V N -0.671 119.274 119.914 0.051 0.000 2.626 113 V HA -0.133 3.987 4.120 0.001 0.000 0.252 113 V C 2.169 178.243 176.094 -0.033 0.000 1.067 113 V CA 2.037 64.358 62.300 0.034 0.000 1.081 113 V CB 0.104 31.945 31.823 0.031 0.000 0.686 113 V HN 0.376 nan 8.190 nan 0.000 0.468 114 V N 0.048 119.938 119.914 -0.040 0.000 3.444 114 V HA -0.049 4.072 4.120 0.001 0.000 0.271 114 V C 1.737 177.764 176.094 -0.110 0.000 1.188 114 V CA 1.254 63.518 62.300 -0.060 0.000 1.168 114 V CB -0.026 31.775 31.823 -0.038 0.000 0.810 114 V HN 0.463 nan 8.190 nan 0.000 0.500 115 L N -0.082 121.030 121.223 -0.186 0.000 2.425 115 L HA 0.333 4.673 4.340 0.001 0.000 0.215 115 L C 1.841 178.405 176.870 -0.509 0.000 1.065 115 L CA 1.381 56.035 54.840 -0.310 0.000 0.842 115 L CB -1.612 40.250 42.059 -0.329 0.000 1.033 115 L HN 0.420 nan 8.230 nan 0.000 0.474 116 R N 0.000 120.136 120.500 -0.607 0.000 2.786 116 R HA 0.000 4.340 4.340 0.001 0.000 0.208 116 R CA 0.000 55.778 56.100 -0.536 0.000 0.921 116 R CB 0.000 nan 30.300 nan 0.000 0.687 116 R HN 0.000 nan 8.270 nan 0.000 0.535