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 3kc4_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 L N -0.839 120.386 121.223 0.003 0.000 2.892 2 L HA 0.761 5.101 4.340 -0.000 0.000 0.269 2 L C -0.937 175.932 176.870 -0.002 0.000 1.058 2 L CA -1.074 53.767 54.840 0.001 0.000 0.923 2 L CB 1.259 43.320 42.059 0.003 0.000 1.518 2 L HN 0.474 nan 8.230 nan 0.000 0.402 3 S N 0.138 115.835 115.700 -0.006 0.000 2.549 3 S HA 0.102 4.572 4.470 -0.000 0.000 0.286 3 S C 1.098 175.695 174.600 -0.004 0.000 1.314 3 S CA 0.150 58.345 58.200 -0.007 0.000 1.062 3 S CB 1.124 64.316 63.200 -0.013 0.000 0.865 3 S HN 0.752 nan 8.310 nan 0.000 0.498 4 T N 2.169 116.721 114.554 -0.002 0.000 2.869 4 T HA -0.177 4.173 4.350 -0.000 0.000 0.270 4 T C 1.861 176.561 174.700 0.000 0.000 1.082 4 T CA 1.637 63.737 62.100 0.001 0.000 1.123 4 T CB -0.217 68.651 68.868 0.001 0.000 0.856 4 T HN 0.763 nan 8.240 nan 0.000 0.499 5 E N 2.306 122.504 120.200 -0.004 0.000 2.016 5 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 5 E C 2.321 178.919 176.600 -0.004 0.000 0.985 5 E CA 1.561 57.958 56.400 -0.005 0.000 0.802 5 E CB -0.919 28.774 29.700 -0.011 0.000 0.762 5 E HN 0.338 nan 8.360 nan 0.000 0.448 6 A N 0.320 123.136 122.820 -0.007 0.000 1.902 6 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 6 A C 2.439 180.024 177.584 0.001 0.000 1.181 6 A CA 2.347 54.380 52.037 -0.006 0.000 0.623 6 A CB -1.390 17.605 19.000 -0.009 0.000 0.818 6 A HN 0.441 nan 8.150 nan 0.000 0.443 7 T N 0.720 115.276 114.554 0.003 0.000 2.505 7 T HA -0.235 4.115 4.350 -0.000 0.000 0.259 7 T C 2.207 176.916 174.700 0.016 0.000 1.158 7 T CA 2.501 64.606 62.100 0.009 0.000 1.190 7 T CB -0.869 68.005 68.868 0.009 0.000 0.864 7 T HN 0.703 nan 8.240 nan 0.000 0.413 8 A N 1.782 124.611 122.820 0.015 0.000 1.978 8 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 8 A C 2.205 179.805 177.584 0.027 0.000 1.170 8 A CA 2.091 54.140 52.037 0.019 0.000 0.636 8 A CB -0.592 18.416 19.000 0.014 0.000 0.810 8 A HN 0.652 nan 8.150 nan 0.000 0.448 9 K N -0.157 120.259 120.400 0.026 0.000 2.026 9 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 9 K C 1.751 178.386 176.600 0.058 0.000 1.048 9 K CA 1.708 58.016 56.287 0.035 0.000 0.929 9 K CB -0.496 32.022 32.500 0.029 0.000 0.713 9 K HN 0.561 nan 8.250 nan 0.000 0.439 10 I N 1.255 121.860 120.570 0.059 0.000 2.226 10 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 10 I C 2.235 178.421 176.117 0.116 0.000 1.100 10 I CA 0.980 62.333 61.300 0.088 0.000 1.374 10 I CB -0.543 37.475 38.000 0.030 0.000 1.057 10 I HN -0.087 nan 8.210 nan 0.000 0.413 11 V N 0.467 120.426 119.914 0.074 0.000 2.392 11 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 11 V C 2.504 178.640 176.094 0.070 0.000 1.059 11 V CA 2.178 64.521 62.300 0.071 0.000 1.051 11 V CB -0.886 30.964 31.823 0.046 0.000 0.658 11 V HN 0.397 nan 8.190 nan 0.000 0.455 12 S N -0.270 115.465 115.700 0.059 0.000 2.402 12 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 12 S C 1.879 176.506 174.600 0.045 0.000 1.021 12 S CA 1.505 59.731 58.200 0.043 0.000 0.974 12 S CB -0.155 63.064 63.200 0.032 0.000 0.800 12 S HN 0.731 nan 8.310 nan 0.000 0.484 13 E N -0.189 120.070 120.200 0.097 0.000 2.030 13 E HA 0.130 4.480 4.350 -0.000 0.000 0.189 13 E C -0.285 176.329 176.600 0.023 0.000 0.974 13 E CA 0.625 57.087 56.400 0.104 0.000 0.807 13 E CB 0.065 29.918 29.700 0.255 0.000 0.771 13 E HN 0.310 nan 8.360 nan 0.000 0.451 14 F N -0.438 119.508 119.950 -0.006 0.000 2.483 14 F HA 0.567 5.094 4.527 0.000 0.000 0.329 14 F C 0.626 176.425 175.800 -0.001 0.000 1.064 14 F CA -0.203 57.793 58.000 -0.007 0.000 0.986 14 F CB 1.945 40.940 39.000 -0.009 0.000 1.218 14 F HN 0.144 nan 8.300 nan 0.000 0.484 15 G N 1.660 110.557 108.800 0.162 0.000 2.788 15 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 15 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 15 G C 0.086 175.013 174.900 0.045 0.000 1.147 15 G CA -0.953 44.204 45.100 0.095 0.000 0.755 15 G HN 0.734 nan 8.290 nan 0.000 0.634 16 R N 0.174 120.694 120.500 0.033 0.000 2.280 16 R HA 0.130 4.470 4.340 -0.000 0.000 0.207 16 R C 0.595 176.901 176.300 0.010 0.000 1.043 16 R CA 1.422 57.530 56.100 0.014 0.000 1.006 16 R CB 0.158 30.469 30.300 0.017 0.000 0.885 16 R HN 0.643 nan 8.270 nan 0.000 0.467 17 D N -3.207 117.204 120.400 0.019 0.000 2.615 17 D HA 0.317 4.957 4.640 -0.000 0.000 0.267 17 D C -0.110 176.204 176.300 0.023 0.000 1.236 17 D CA -0.196 53.813 54.000 0.015 0.000 0.839 17 D CB 1.082 41.890 40.800 0.013 0.000 1.380 17 D HN -0.135 nan 8.370 nan 0.000 0.433 18 A N 0.749 123.581 122.820 0.019 0.000 2.015 18 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 18 A C 1.511 179.109 177.584 0.022 0.000 1.163 18 A CA 1.534 53.585 52.037 0.023 0.000 0.646 18 A CB -0.681 18.329 19.000 0.017 0.000 0.806 18 A HN 0.629 nan 8.150 nan 0.000 0.448 19 N N 0.165 118.876 118.700 0.019 0.000 2.409 19 N HA -0.018 4.722 4.740 -0.000 0.000 0.179 19 N C -0.666 174.857 175.510 0.022 0.000 1.032 19 N CA 0.728 53.789 53.050 0.018 0.000 0.898 19 N CB 0.100 38.596 38.487 0.015 0.000 0.971 19 N HN 0.279 nan 8.380 nan 0.000 0.441 20 D N -0.378 120.038 120.400 0.026 0.000 2.522 20 D HA 0.039 4.679 4.640 -0.000 0.000 0.218 20 D C 1.049 177.372 176.300 0.037 0.000 1.149 20 D CA 0.068 54.087 54.000 0.030 0.000 0.981 20 D CB 0.514 41.333 40.800 0.031 0.000 1.041 20 D HN 0.262 nan 8.370 nan 0.000 0.518 21 T N -1.944 112.630 114.554 0.032 0.000 2.857 21 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 21 T C 1.988 176.709 174.700 0.034 0.000 1.048 21 T CA 0.780 62.899 62.100 0.032 0.000 1.139 21 T CB -0.161 68.722 68.868 0.025 0.000 0.874 21 T HN 0.303 nan 8.240 nan 0.000 0.455 22 G N 0.926 109.745 108.800 0.032 0.000 2.744 22 G HA2 0.162 4.122 3.960 -0.000 0.000 0.211 22 G HA3 0.162 4.122 3.960 -0.000 0.000 0.211 22 G C 0.585 175.511 174.900 0.043 0.000 1.143 22 G CA -0.261 44.860 45.100 0.034 0.000 0.788 22 G HN 0.511 nan 8.290 nan 0.000 0.534 23 S N 0.915 116.643 115.700 0.047 0.000 2.510 23 S HA 0.223 4.693 4.470 -0.000 0.000 0.279 23 S C 1.706 176.347 174.600 0.069 0.000 1.284 23 S CA -0.127 58.107 58.200 0.057 0.000 1.059 23 S CB 1.237 64.469 63.200 0.053 0.000 0.901 23 S HN 0.329 nan 8.310 nan 0.000 0.491 24 T N 3.648 118.249 114.554 0.079 0.000 2.653 24 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 24 T C 1.640 176.400 174.700 0.100 0.000 1.037 24 T CA 1.848 64.004 62.100 0.093 0.000 1.159 24 T CB -0.361 68.577 68.868 0.116 0.000 0.859 24 T HN 0.677 nan 8.240 nan 0.000 0.449 25 E N -0.137 120.130 120.200 0.113 0.000 2.038 25 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 25 E C 2.412 179.131 176.600 0.199 0.000 1.000 25 E CA 1.312 57.813 56.400 0.169 0.000 0.803 25 E CB -0.399 29.403 29.700 0.169 0.000 0.750 25 E HN 0.312 nan 8.360 nan 0.000 0.448 26 V N 1.331 121.343 119.914 0.163 0.000 2.490 26 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 26 V C 1.987 178.105 176.094 0.040 0.000 1.061 26 V CA 1.830 64.201 62.300 0.118 0.000 1.064 26 V CB -0.235 31.649 31.823 0.102 0.000 0.670 26 V HN 0.295 nan 8.190 nan 0.000 0.461 27 Q N -0.488 119.340 119.800 0.047 0.000 2.030 27 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 27 Q C 2.296 178.300 176.000 0.008 0.000 0.986 27 Q CA 2.331 58.151 55.803 0.028 0.000 0.843 27 Q CB -0.486 28.276 28.738 0.040 0.000 0.904 27 Q HN 0.615 nan 8.270 nan 0.000 0.420 28 V N 1.247 121.168 119.914 0.012 0.000 2.295 28 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 28 V C 2.395 178.458 176.094 -0.052 0.000 1.049 28 V CA 1.761 64.060 62.300 -0.001 0.000 1.024 28 V CB -1.199 30.638 31.823 0.023 0.000 0.648 28 V HN 0.431 nan 8.190 nan 0.000 0.447 29 A N 0.239 122.989 122.820 -0.115 0.000 1.884 29 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 29 A C 2.214 179.712 177.584 -0.142 0.000 1.197 29 A CA 2.488 54.398 52.037 -0.212 0.000 0.637 29 A CB -0.812 17.939 19.000 -0.414 0.000 0.827 29 A HN 0.518 nan 8.150 nan 0.000 0.450 30 L N -0.898 120.267 121.223 -0.096 0.000 2.013 30 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 30 L C 2.682 179.523 176.870 -0.048 0.000 1.073 30 L CA 1.563 56.370 54.840 -0.057 0.000 0.753 30 L CB -0.765 41.277 42.059 -0.027 0.000 0.890 30 L HN 0.410 nan 8.230 nan 0.000 0.432 31 L N -0.877 120.322 121.223 -0.040 0.000 1.976 31 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 31 L C 2.713 179.551 176.870 -0.052 0.000 1.071 31 L CA 1.832 56.653 54.840 -0.030 0.000 0.746 31 L CB -1.138 40.914 42.059 -0.012 0.000 0.890 31 L HN 0.271 nan 8.230 nan 0.000 0.432 32 T N 0.185 114.700 114.554 -0.065 0.000 2.653 32 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 32 T C 1.988 176.603 174.700 -0.142 0.000 1.035 32 T CA 1.622 63.667 62.100 -0.090 0.000 1.154 32 T CB -0.485 68.329 68.868 -0.090 0.000 0.862 32 T HN 0.479 nan 8.240 nan 0.000 0.441 33 A N 1.273 124.015 122.820 -0.130 0.000 1.908 33 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 33 A C 2.347 179.792 177.584 -0.232 0.000 1.181 33 A CA 1.812 53.764 52.037 -0.143 0.000 0.627 33 A CB -0.742 18.241 19.000 -0.027 0.000 0.818 33 A HN 0.584 nan 8.150 nan 0.000 0.445 34 Q N -0.698 119.033 119.800 -0.114 0.000 2.050 34 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 34 Q C 2.120 178.017 176.000 -0.172 0.000 0.980 34 Q CA 1.605 57.362 55.803 -0.076 0.000 0.840 34 Q CB -0.318 28.401 28.738 -0.030 0.000 0.898 34 Q HN 0.734 nan 8.270 nan 0.000 0.424 35 I N 1.383 121.849 120.570 -0.174 0.000 2.163 35 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 35 I C 1.754 177.701 176.117 -0.283 0.000 1.085 35 I CA 0.988 62.187 61.300 -0.168 0.000 1.347 35 I CB -0.353 37.588 38.000 -0.098 0.000 1.044 35 I HN 0.265 nan 8.210 nan 0.000 0.408 36 N N 0.183 118.630 118.700 -0.422 0.000 2.192 36 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 36 N C 1.193 176.375 175.510 -0.547 0.000 1.013 36 N CA 1.341 54.074 53.050 -0.529 0.000 0.863 36 N CB -0.478 37.570 38.487 -0.732 0.000 0.990 36 N HN 0.493 nan 8.380 nan 0.000 0.430 37 H N -1.144 117.852 119.070 -0.123 0.000 2.486 37 H HA 0.280 4.836 4.556 -0.000 0.000 0.284 37 H C 0.802 176.025 175.328 -0.175 0.000 1.103 37 H CA -0.222 55.750 56.048 -0.127 0.000 1.089 37 H CB 0.370 30.073 29.762 -0.097 0.000 1.603 37 H HN 0.058 nan 8.280 nan 0.000 0.557 38 L N 0.026 121.091 121.223 -0.265 0.000 2.920 38 L HA 0.174 4.514 4.340 -0.000 0.000 0.257 38 L C 1.701 177.991 176.870 -0.965 0.000 1.150 38 L CA 0.547 55.104 54.840 -0.472 0.000 0.959 38 L CB 0.596 42.438 42.059 -0.363 0.000 1.321 38 L HN -0.018 nan 8.230 nan 0.000 0.555 39 Q N -1.036 118.446 119.800 -0.531 0.000 2.402 39 Q HA 0.178 4.518 4.340 -0.000 0.000 0.206 39 Q C 1.780 177.652 176.000 -0.214 0.000 0.919 39 Q CA 0.908 56.497 55.803 -0.357 0.000 0.923 39 Q CB 0.358 28.998 28.738 -0.163 0.000 1.048 39 Q HN 0.516 nan 8.270 nan 0.000 0.515 40 G N -0.156 108.542 108.800 -0.170 0.000 2.430 40 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 40 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 40 G C 1.232 176.088 174.900 -0.072 0.000 1.146 40 G CA 0.457 45.514 45.100 -0.071 0.000 0.793 40 G HN 0.416 nan 8.290 nan 0.000 0.537 41 H N -0.524 118.373 119.070 -0.288 0.000 2.326 41 H HA -0.050 4.506 4.556 0.000 0.000 0.301 41 H C 1.921 177.173 175.328 -0.127 0.000 1.081 41 H CA 1.053 56.955 56.048 -0.243 0.000 1.334 41 H CB 0.023 29.630 29.762 -0.258 0.000 1.385 41 H HN 0.327 nan 8.280 nan 0.000 0.504 42 F N 0.611 120.499 119.950 -0.103 0.000 2.661 42 F HA 0.125 4.652 4.527 0.000 0.000 0.298 42 F C 2.616 178.341 175.800 -0.125 0.000 1.137 42 F CA 0.481 58.378 58.000 -0.171 0.000 1.454 42 F CB -1.098 37.839 39.000 -0.105 0.000 1.103 42 F HN 0.222 nan 8.300 nan 0.000 0.577 43 A N 0.356 123.179 122.820 0.004 0.000 1.972 43 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 43 A C 1.106 178.650 177.584 -0.066 0.000 1.169 43 A CA 0.756 52.783 52.037 -0.017 0.000 0.635 43 A CB -1.075 17.908 19.000 -0.028 0.000 0.810 43 A HN 0.495 nan 8.150 nan 0.000 0.446 44 E N 0.379 120.478 120.200 -0.169 0.000 2.289 44 E HA 0.375 4.725 4.350 -0.000 0.000 0.278 44 E C 0.353 176.668 176.600 -0.475 0.000 1.032 44 E CA -0.181 56.001 56.400 -0.364 0.000 0.854 44 E CB 0.185 29.560 29.700 -0.541 0.000 1.046 44 E HN 0.727 nan 8.360 nan 0.000 0.409 45 H N 1.613 120.683 119.070 -0.000 0.000 1.452 45 H HA -0.309 4.247 4.556 -0.000 0.000 0.090 45 H C -0.922 174.385 175.328 -0.035 0.000 2.831 45 H CA 1.257 57.295 56.048 -0.016 0.000 1.901 45 H CB -0.800 28.951 29.762 -0.019 0.000 2.257 45 H HN 0.767 nan 8.280 nan 0.000 0.961 46 K N -0.538 119.978 120.400 0.193 0.000 2.126 46 K HA 0.590 4.910 4.320 -0.000 0.000 0.245 46 K C -0.143 176.407 176.600 -0.083 0.000 1.068 46 K CA -0.536 55.763 56.287 0.021 0.000 0.877 46 K CB 1.424 33.935 32.500 0.018 0.000 1.406 46 K HN 0.636 nan 8.250 nan 0.000 0.490 47 K N 0.163 120.433 120.400 -0.217 0.000 3.467 47 K HA -0.132 4.188 4.320 -0.000 0.000 0.309 47 K C -0.867 175.577 176.600 -0.261 0.000 1.350 47 K CA 1.029 57.224 56.287 -0.153 0.000 0.934 47 K CB -1.081 31.369 32.500 -0.082 0.000 1.312 47 K HN 0.533 nan 8.250 nan 0.000 0.461 48 D N 0.686 120.802 120.400 -0.473 0.000 2.690 48 D HA 0.041 4.681 4.640 -0.000 0.000 0.236 48 D C 1.082 177.140 176.300 -0.403 0.000 1.218 48 D CA -0.082 53.734 54.000 -0.307 0.000 0.829 48 D CB 0.069 40.727 40.800 -0.236 0.000 1.009 48 D HN 0.313 nan 8.370 nan 0.000 0.482 49 H N 0.064 119.092 119.070 -0.069 0.000 2.387 49 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 49 H C 1.495 176.762 175.328 -0.102 0.000 1.090 49 H CA 1.142 57.119 56.048 -0.118 0.000 1.332 49 H CB 0.193 29.894 29.762 -0.101 0.000 1.386 49 H HN 0.403 nan 8.280 nan 0.000 0.516 50 H N 0.276 119.377 119.070 0.052 0.000 2.321 50 H HA -0.063 4.493 4.556 -0.000 0.000 0.300 50 H C 2.478 177.859 175.328 0.088 0.000 1.087 50 H CA 1.631 57.719 56.048 0.066 0.000 1.319 50 H CB -0.099 29.704 29.762 0.068 0.000 1.379 50 H HN 0.142 nan 8.280 nan 0.000 0.501 51 S N 0.263 116.120 115.700 0.262 0.000 2.402 51 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 51 S C 2.023 176.819 174.600 0.326 0.000 1.021 51 S CA 0.955 59.353 58.200 0.330 0.000 0.974 51 S CB -0.047 63.486 63.200 0.555 0.000 0.800 51 S HN 0.371 nan 8.310 nan 0.000 0.484 52 R N 0.999 121.540 120.500 0.067 0.000 2.096 52 R HA -0.007 4.333 4.340 -0.000 0.000 0.235 52 R C 2.480 178.813 176.300 0.055 0.000 1.127 52 R CA 1.183 57.250 56.100 -0.055 0.000 0.968 52 R CB -0.242 29.827 30.300 -0.386 0.000 0.861 52 R HN 0.118 nan 8.270 nan 0.000 0.440 53 R N 0.558 121.077 120.500 0.032 0.000 2.119 53 R HA -0.126 4.214 4.340 -0.000 0.000 0.246 53 R C 2.132 178.468 176.300 0.060 0.000 1.146 53 R CA 2.031 58.146 56.100 0.025 0.000 0.962 53 R CB -1.117 29.178 30.300 -0.008 0.000 0.863 53 R HN 0.353 nan 8.270 nan 0.000 0.442 54 G N 0.386 109.245 108.800 0.099 0.000 2.459 54 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 54 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 54 G C 1.407 176.374 174.900 0.112 0.000 1.183 54 G CA 0.847 46.008 45.100 0.103 0.000 0.776 54 G HN 0.366 nan 8.290 nan 0.000 0.552 55 L N 0.155 121.485 121.223 0.179 0.000 2.034 55 L HA -0.157 4.182 4.340 -0.000 0.000 0.217 55 L C 2.653 179.586 176.870 0.105 0.000 1.077 55 L CA 2.141 57.087 54.840 0.176 0.000 0.769 55 L CB -0.405 41.852 42.059 0.329 0.000 0.890 55 L HN 0.280 nan 8.230 nan 0.000 0.435 56 L N -0.475 120.797 121.223 0.083 0.000 2.017 56 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 56 L C 2.659 179.553 176.870 0.040 0.000 1.073 56 L CA 2.032 56.902 54.840 0.050 0.000 0.745 56 L CB -0.758 41.319 42.059 0.031 0.000 0.894 56 L HN 0.295 nan 8.230 nan 0.000 0.432 57 R N -0.858 119.666 120.500 0.040 0.000 2.083 57 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 57 R C 2.219 178.537 176.300 0.029 0.000 1.137 57 R CA 2.352 58.470 56.100 0.031 0.000 0.951 57 R CB -0.296 30.024 30.300 0.034 0.000 0.851 57 R HN 0.441 nan 8.270 nan 0.000 0.434 58 M N -0.507 119.114 119.600 0.034 0.000 2.117 58 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 58 M C 2.248 178.562 176.300 0.025 0.000 1.065 58 M CA 1.363 56.679 55.300 0.026 0.000 1.114 58 M CB -0.140 32.474 32.600 0.024 0.000 1.361 58 M HN 0.001 nan 8.290 nan 0.000 0.408 59 V N -0.301 119.632 119.914 0.031 0.000 2.237 59 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 59 V C 2.406 178.516 176.094 0.027 0.000 1.046 59 V CA 2.238 64.556 62.300 0.030 0.000 1.007 59 V CB -0.784 31.061 31.823 0.037 0.000 0.638 59 V HN 0.431 nan 8.190 nan 0.000 0.445 60 S N -0.838 114.877 115.700 0.025 0.000 2.365 60 S HA -0.335 4.135 4.470 -0.000 0.000 0.225 60 S C 1.992 176.604 174.600 0.021 0.000 1.039 60 S CA 1.961 60.173 58.200 0.020 0.000 1.033 60 S CB -0.402 62.808 63.200 0.016 0.000 0.887 60 S HN 0.631 nan 8.310 nan 0.000 0.447 61 Q N 0.393 120.206 119.800 0.021 0.000 2.096 61 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 61 Q C 2.469 178.487 176.000 0.029 0.000 0.982 61 Q CA 1.204 57.020 55.803 0.022 0.000 0.850 61 Q CB -0.143 28.608 28.738 0.020 0.000 0.901 61 Q HN 0.436 nan 8.270 nan 0.000 0.422 62 R N -0.017 120.502 120.500 0.032 0.000 2.105 62 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 62 R C 2.272 178.607 176.300 0.059 0.000 1.135 62 R CA 1.139 57.265 56.100 0.044 0.000 0.967 62 R CB -0.091 30.232 30.300 0.038 0.000 0.861 62 R HN 0.154 nan 8.270 nan 0.000 0.442 63 R N 1.009 121.537 120.500 0.047 0.000 2.066 63 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 63 R C 2.012 178.341 176.300 0.048 0.000 1.131 63 R CA 1.062 57.190 56.100 0.047 0.000 0.955 63 R CB -0.452 29.865 30.300 0.029 0.000 0.851 63 R HN 0.172 nan 8.270 nan 0.000 0.432 64 K N 1.308 121.731 120.400 0.038 0.000 2.059 64 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 64 K C 2.379 179.012 176.600 0.055 0.000 1.050 64 K CA 1.292 57.597 56.287 0.030 0.000 0.927 64 K CB -0.821 31.687 32.500 0.013 0.000 0.714 64 K HN 0.232 nan 8.250 nan 0.000 0.447 65 L N 0.596 121.863 121.223 0.073 0.000 1.994 65 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 65 L C 2.641 179.613 176.870 0.171 0.000 1.071 65 L CA 1.016 55.925 54.840 0.114 0.000 0.745 65 L CB -0.664 41.456 42.059 0.101 0.000 0.892 65 L HN 0.042 nan 8.230 nan 0.000 0.431 66 L N -0.205 121.116 121.223 0.162 0.000 2.079 66 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 66 L C 2.333 179.283 176.870 0.133 0.000 1.081 66 L CA 1.113 56.090 54.840 0.227 0.000 0.752 66 L CB -0.727 41.481 42.059 0.248 0.000 0.896 66 L HN 0.356 nan 8.230 nan 0.000 0.433 67 D N -0.924 119.522 120.400 0.078 0.000 2.144 67 D HA -0.240 4.400 4.640 -0.000 0.000 0.199 67 D C 1.966 178.333 176.300 0.113 0.000 0.984 67 D CA 1.262 55.282 54.000 0.033 0.000 0.834 67 D CB -0.287 40.544 40.800 0.053 0.000 0.955 67 D HN 0.311 nan 8.370 nan 0.000 0.465 68 Y N 1.598 121.906 120.300 0.014 0.000 2.352 68 Y HA -0.058 4.492 4.550 -0.000 0.000 0.292 68 Y C 2.183 178.108 175.900 0.042 0.000 1.136 68 Y CA 0.575 58.689 58.100 0.024 0.000 1.227 68 Y CB -0.323 38.156 38.460 0.031 0.000 0.991 68 Y HN -0.082 nan 8.280 nan 0.000 0.545 69 L N -0.603 120.670 121.223 0.084 0.000 2.109 69 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 69 L C 2.110 178.992 176.870 0.019 0.000 1.086 69 L CA 1.419 56.295 54.840 0.060 0.000 0.760 69 L CB -0.474 41.748 42.059 0.271 0.000 0.910 69 L HN 0.021 nan 8.230 nan 0.000 0.437 70 K N -0.082 120.301 120.400 -0.030 0.000 2.365 70 K HA -0.060 4.260 4.320 -0.000 0.000 0.199 70 K C 2.158 178.713 176.600 -0.075 0.000 1.045 70 K CA 0.636 56.870 56.287 -0.089 0.000 0.962 70 K CB -0.004 32.370 32.500 -0.210 0.000 0.759 70 K HN 0.259 nan 8.250 nan 0.000 0.469 71 R N 0.991 121.444 120.500 -0.079 0.000 2.100 71 R HA 0.034 4.374 4.340 -0.000 0.000 0.220 71 R C 0.723 176.940 176.300 -0.139 0.000 1.091 71 R CA 0.767 56.831 56.100 -0.059 0.000 0.986 71 R CB 0.249 30.590 30.300 0.069 0.000 0.888 71 R HN -0.084 nan 8.270 nan 0.000 0.444 72 K N 1.329 121.560 120.400 -0.283 0.000 2.559 72 K HA 0.044 4.364 4.320 -0.000 0.000 0.249 72 K C -1.563 174.921 176.600 -0.193 0.000 0.958 72 K CA -0.288 55.824 56.287 -0.291 0.000 0.901 72 K CB 0.864 33.013 32.500 -0.585 0.000 1.124 72 K HN 0.039 nan 8.250 nan 0.000 0.437 73 D N 3.386 123.726 120.400 -0.099 0.000 3.830 73 D HA -0.133 4.507 4.640 -0.000 0.000 0.247 73 D C 1.123 177.419 176.300 -0.006 0.000 1.073 73 D CA 0.527 54.497 54.000 -0.050 0.000 1.116 73 D CB -1.169 39.600 40.800 -0.050 0.000 0.909 73 D HN 0.300 nan 8.370 nan 0.000 0.418 74 V N 1.106 121.030 119.914 0.016 0.000 2.250 74 V HA -0.376 3.744 4.120 -0.000 0.000 0.250 74 V C 2.837 178.998 176.094 0.111 0.000 1.060 74 V CA 2.848 65.193 62.300 0.075 0.000 1.030 74 V CB -0.701 31.150 31.823 0.046 0.000 0.643 74 V HN 0.745 nan 8.190 nan 0.000 0.445 75 A N 0.213 123.065 122.820 0.054 0.000 1.954 75 A HA -0.350 3.970 4.320 -0.000 0.000 0.222 75 A C 2.352 179.951 177.584 0.025 0.000 1.199 75 A CA 2.632 54.690 52.037 0.034 0.000 0.657 75 A CB -0.636 18.369 19.000 0.008 0.000 0.823 75 A HN 0.617 nan 8.150 nan 0.000 0.463 76 R N -2.554 117.963 120.500 0.028 0.000 2.096 76 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 76 R C 2.194 178.503 176.300 0.016 0.000 1.127 76 R CA 1.555 57.664 56.100 0.014 0.000 0.968 76 R CB -0.531 29.780 30.300 0.018 0.000 0.861 76 R HN 0.733 nan 8.270 nan 0.000 0.440 77 Y N 2.119 122.420 120.300 0.001 0.000 2.133 77 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 77 Y C 2.230 178.146 175.900 0.028 0.000 1.134 77 Y CA 1.910 60.021 58.100 0.018 0.000 1.133 77 Y CB -0.596 37.870 38.460 0.010 0.000 0.987 77 Y HN -0.079 nan 8.280 nan 0.000 0.502 78 T N 0.902 115.386 114.554 -0.117 0.000 2.685 78 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 78 T C 1.882 176.489 174.700 -0.155 0.000 1.034 78 T CA 2.094 64.128 62.100 -0.110 0.000 1.149 78 T CB -0.329 68.548 68.868 0.015 0.000 0.860 78 T HN 0.349 nan 8.240 nan 0.000 0.449 79 R N 0.225 120.654 120.500 -0.119 0.000 2.066 79 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 79 R C 2.469 178.721 176.300 -0.081 0.000 1.131 79 R CA 1.040 57.084 56.100 -0.094 0.000 0.955 79 R CB -0.682 29.565 30.300 -0.089 0.000 0.851 79 R HN 0.233 nan 8.270 nan 0.000 0.432 80 L N 1.111 122.283 121.223 -0.086 0.000 2.012 80 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 80 L C 1.884 178.749 176.870 -0.009 0.000 1.073 80 L CA 1.750 56.615 54.840 0.043 0.000 0.748 80 L CB -0.359 41.662 42.059 -0.063 0.000 0.891 80 L HN 0.098 nan 8.230 nan 0.000 0.431 81 I N 0.536 120.976 120.570 -0.218 0.000 2.076 81 I HA -0.293 3.877 4.170 -0.000 0.000 0.237 81 I C 2.626 178.713 176.117 -0.050 0.000 1.059 81 I CA 1.972 63.171 61.300 -0.167 0.000 1.317 81 I CB -1.915 35.937 38.000 -0.247 0.000 1.037 81 I HN 0.553 nan 8.210 nan 0.000 0.398 82 E N 1.560 121.734 120.200 -0.044 0.000 2.171 82 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 82 E C 2.096 178.710 176.600 0.024 0.000 0.997 82 E CA 1.473 57.867 56.400 -0.009 0.000 0.810 82 E CB -0.461 29.229 29.700 -0.018 0.000 0.738 82 E HN 0.516 nan 8.360 nan 0.000 0.467 83 R N -0.152 120.385 120.500 0.063 0.000 2.275 83 R HA 0.180 4.520 4.340 -0.000 0.000 0.199 83 R C 2.018 178.447 176.300 0.215 0.000 0.989 83 R CA 0.454 56.635 56.100 0.136 0.000 1.016 83 R CB 0.168 30.538 30.300 0.117 0.000 0.918 83 R HN 0.275 nan 8.270 nan 0.000 0.473 84 L N -1.732 119.573 121.223 0.137 0.000 2.590 84 L HA 0.347 4.687 4.340 -0.000 0.000 0.181 84 L C 0.530 177.413 176.870 0.021 0.000 1.134 84 L CA 0.252 55.126 54.840 0.056 0.000 0.850 84 L CB 0.277 42.325 42.059 -0.018 0.000 1.172 84 L HN 0.240 nan 8.230 nan 0.000 0.498 85 G N 1.493 110.299 108.800 0.011 0.000 3.434 85 G HA2 0.037 3.997 3.960 -0.000 0.000 0.686 85 G HA3 0.037 3.997 3.960 -0.000 0.000 0.686 85 G C -1.102 173.799 174.900 0.000 0.000 1.099 85 G CA -0.322 44.782 45.100 0.007 0.000 0.931 85 G HN 0.371 nan 8.290 nan 0.000 0.520 86 L N -0.809 120.418 121.223 0.007 0.000 2.612 86 L HA 1.008 5.348 4.340 -0.000 0.000 0.256 86 L C -0.347 176.543 176.870 0.033 0.000 0.949 86 L CA -1.559 53.289 54.840 0.013 0.000 0.867 86 L CB 2.121 44.185 42.059 0.008 0.000 1.417 86 L HN 1.158 nan 8.230 nan 0.000 0.414 87 R N 0.412 120.931 120.500 0.032 0.000 3.087 87 R HA 0.106 4.446 4.340 -0.000 0.000 0.406 87 R C -1.260 175.059 176.300 0.031 0.000 1.211 87 R CA 0.195 56.318 56.100 0.038 0.000 1.098 87 R CB -0.397 29.938 30.300 0.058 0.000 2.759 87 R HN 0.917 nan 8.270 nan 0.000 0.626 88 R N 0.000 120.516 120.500 0.026 0.000 2.786 88 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 88 R CA 0.000 56.113 56.100 0.022 0.000 0.921 88 R CB 0.000 30.310 30.300 0.017 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535