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 3i9b_1_W DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 9 N N 1.330 120.025 118.700 -0.008 0.000 2.460 9 N HA 0.161 4.901 4.740 -0.000 0.000 0.193 9 N C -0.046 175.460 175.510 -0.007 0.000 1.080 9 N CA 0.806 53.850 53.050 -0.010 0.000 0.869 9 N CB 0.804 39.281 38.487 -0.016 0.000 1.201 9 N HN 0.227 nan 8.380 nan 0.000 0.457 10 L N 1.237 122.457 121.223 -0.005 0.000 0.588 10 L HA -0.181 4.159 4.340 -0.000 0.000 0.356 10 L C -0.799 176.071 176.870 0.001 0.000 1.004 10 L CA 0.234 55.073 54.840 -0.001 0.000 1.223 10 L CB -0.786 41.273 42.059 0.000 0.000 0.066 10 L HN 0.025 nan 8.230 nan 0.000 0.099 11 S N 3.412 119.114 115.700 0.004 0.000 3.305 11 S HA 0.320 4.790 4.470 -0.000 0.000 0.248 11 S C 1.131 175.740 174.600 0.014 0.000 1.288 11 S CA 0.443 58.648 58.200 0.008 0.000 1.249 11 S CB -0.289 62.916 63.200 0.008 0.000 1.116 11 S HN 0.794 nan 8.310 nan 0.000 0.465 12 A N 0.396 123.225 122.820 0.015 0.000 2.430 12 A HA 0.393 4.713 4.320 -0.000 0.000 0.243 12 A C 1.449 179.057 177.584 0.039 0.000 1.254 12 A CA -0.157 51.895 52.037 0.025 0.000 0.914 12 A CB -0.160 18.853 19.000 0.021 0.000 0.998 12 A HN 0.579 nan 8.150 nan 0.000 0.515 13 L N -0.200 121.041 121.223 0.029 0.000 2.179 13 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 13 L C 2.486 179.400 176.870 0.073 0.000 1.096 13 L CA 1.685 56.545 54.840 0.032 0.000 0.779 13 L CB -0.336 41.723 42.059 0.000 0.000 0.922 13 L HN 0.562 nan 8.230 nan 0.000 0.443 14 K N -0.478 119.953 120.400 0.051 0.000 2.148 14 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 14 K C 2.255 178.890 176.600 0.058 0.000 1.050 14 K CA 0.755 57.072 56.287 0.050 0.000 0.942 14 K CB -0.157 32.361 32.500 0.030 0.000 0.724 14 K HN -0.029 nan 8.250 nan 0.000 0.446 15 R N 0.714 121.250 120.500 0.060 0.000 2.091 15 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 15 R C 2.322 178.661 176.300 0.066 0.000 1.136 15 R CA 1.692 57.822 56.100 0.051 0.000 0.959 15 R CB -1.017 29.312 30.300 0.048 0.000 0.856 15 R HN 0.573 nan 8.270 nan 0.000 0.437 16 H N 0.894 119.965 119.070 0.002 0.000 2.276 16 H HA -0.007 4.549 4.556 -0.000 0.000 0.301 16 H C 1.922 177.251 175.328 0.002 0.000 1.073 16 H CA 1.611 57.661 56.048 0.002 0.000 1.311 16 H CB 0.215 29.978 29.762 0.002 0.000 1.379 16 H HN 0.072 nan 8.280 nan 0.000 0.494 17 R N 0.339 120.946 120.500 0.179 0.000 2.119 17 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 17 R C 2.599 178.908 176.300 0.015 0.000 1.146 17 R CA 2.032 58.191 56.100 0.100 0.000 0.962 17 R CB -0.309 30.040 30.300 0.081 0.000 0.863 17 R HN 0.590 nan 8.270 nan 0.000 0.442 18 Q N 0.220 120.024 119.800 0.008 0.000 2.050 18 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 18 Q C 2.349 178.325 176.000 -0.040 0.000 0.980 18 Q CA 1.967 57.763 55.803 -0.010 0.000 0.840 18 Q CB -0.227 28.510 28.738 -0.002 0.000 0.898 18 Q HN 0.424 nan 8.270 nan 0.000 0.424 19 S N 1.013 116.669 115.700 -0.073 0.000 2.392 19 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 19 S C 1.946 176.476 174.600 -0.117 0.000 1.041 19 S CA 1.189 59.325 58.200 -0.107 0.000 1.026 19 S CB -0.587 62.509 63.200 -0.173 0.000 0.845 19 S HN 0.295 nan 8.310 nan 0.000 0.465 20 L N 0.854 121.994 121.223 -0.138 0.000 2.109 20 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 20 L C 2.798 179.639 176.870 -0.048 0.000 1.086 20 L CA 1.287 56.069 54.840 -0.097 0.000 0.760 20 L CB -0.371 41.640 42.059 -0.080 0.000 0.910 20 L HN 0.297 nan 8.230 nan 0.000 0.437 21 K N -0.610 119.769 120.400 -0.034 0.000 2.283 21 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 21 K C 2.193 178.779 176.600 -0.022 0.000 1.048 21 K CA 0.675 56.951 56.287 -0.020 0.000 0.948 21 K CB 0.069 32.562 32.500 -0.012 0.000 0.742 21 K HN 0.245 nan 8.250 nan 0.000 0.458 22 R N 0.560 121.042 120.500 -0.030 0.000 2.052 22 R HA -0.024 4.316 4.340 -0.000 0.000 0.224 22 R C 2.313 178.597 176.300 -0.027 0.000 1.165 22 R CA 0.797 56.880 56.100 -0.027 0.000 0.939 22 R CB -0.632 29.650 30.300 -0.029 0.000 0.834 22 R HN 0.168 nan 8.270 nan 0.000 0.435 23 R N 1.010 121.488 120.500 -0.037 0.000 2.134 23 R HA -0.198 4.142 4.340 -0.000 0.000 0.248 23 R C 2.174 178.460 176.300 -0.024 0.000 1.143 23 R CA 1.643 57.723 56.100 -0.032 0.000 0.957 23 R CB -0.373 29.901 30.300 -0.044 0.000 0.867 23 R HN 0.103 nan 8.270 nan 0.000 0.441 24 L N 1.373 122.583 121.223 -0.023 0.000 1.976 24 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 24 L C 2.607 179.469 176.870 -0.014 0.000 1.071 24 L CA 1.973 56.803 54.840 -0.016 0.000 0.746 24 L CB -1.230 40.820 42.059 -0.014 0.000 0.890 24 L HN 0.309 nan 8.230 nan 0.000 0.432 25 R N 0.428 120.919 120.500 -0.015 0.000 2.096 25 R HA -0.207 4.133 4.340 -0.000 0.000 0.229 25 R C 1.966 178.256 176.300 -0.015 0.000 1.134 25 R CA 2.226 58.318 56.100 -0.014 0.000 0.917 25 R CB -0.483 29.808 30.300 -0.015 0.000 0.832 25 R HN 0.739 nan 8.270 nan 0.000 0.430 26 N N -0.070 118.619 118.700 -0.017 0.000 2.364 26 N HA -0.175 4.565 4.740 -0.000 0.000 0.183 26 N C 1.739 177.241 175.510 -0.015 0.000 1.022 26 N CA 0.437 53.477 53.050 -0.017 0.000 0.883 26 N CB -0.094 38.383 38.487 -0.016 0.000 0.965 26 N HN 0.088 nan 8.380 nan 0.000 0.438 27 K N 1.738 122.130 120.400 -0.014 0.000 2.057 27 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 27 K C 2.119 178.713 176.600 -0.010 0.000 1.050 27 K CA 1.272 57.552 56.287 -0.011 0.000 0.935 27 K CB -0.552 31.941 32.500 -0.011 0.000 0.715 27 K HN 0.261 nan 8.250 nan 0.000 0.439 28 A N 2.715 125.528 122.820 -0.011 0.000 1.892 28 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 28 A C 2.035 179.612 177.584 -0.011 0.000 1.188 28 A CA 2.456 54.487 52.037 -0.010 0.000 0.631 28 A CB -0.478 18.516 19.000 -0.010 0.000 0.822 28 A HN 0.479 nan 8.150 nan 0.000 0.447 29 K N -0.570 119.822 120.400 -0.014 0.000 2.057 29 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 29 K C 1.843 178.435 176.600 -0.014 0.000 1.050 29 K CA 1.068 57.346 56.287 -0.015 0.000 0.935 29 K CB -0.393 32.094 32.500 -0.021 0.000 0.715 29 K HN 0.280 nan 8.250 nan 0.000 0.439 30 K N 1.454 121.847 120.400 -0.013 0.000 2.032 30 K HA -0.167 4.153 4.320 -0.000 0.000 0.218 30 K C 2.433 179.028 176.600 -0.008 0.000 1.054 30 K CA 2.423 58.704 56.287 -0.010 0.000 0.941 30 K CB -0.342 32.153 32.500 -0.008 0.000 0.720 30 K HN 0.390 nan 8.250 nan 0.000 0.449 31 S N -0.242 115.454 115.700 -0.007 0.000 2.496 31 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 31 S C 2.049 176.645 174.600 -0.006 0.000 0.996 31 S CA 0.669 58.865 58.200 -0.006 0.000 0.927 31 S CB 0.218 63.415 63.200 -0.005 0.000 0.774 31 S HN 0.306 nan 8.310 nan 0.000 0.524 32 A N 2.093 124.909 122.820 -0.008 0.000 2.015 32 A HA 0.153 4.473 4.320 -0.000 0.000 0.219 32 A C 2.104 179.684 177.584 -0.008 0.000 1.163 32 A CA 0.928 52.960 52.037 -0.008 0.000 0.646 32 A CB -0.524 18.471 19.000 -0.010 0.000 0.806 32 A HN 0.504 nan 8.150 nan 0.000 0.448 33 I N -0.001 120.564 120.570 -0.008 0.000 2.233 33 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 33 I C 2.206 178.320 176.117 -0.005 0.000 1.093 33 I CA 1.451 62.747 61.300 -0.008 0.000 1.380 33 I CB -1.127 36.868 38.000 -0.008 0.000 1.067 33 I HN 0.370 nan 8.210 nan 0.000 0.413 34 K N 0.731 121.128 120.400 -0.005 0.000 1.973 34 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 34 K C 1.942 178.540 176.600 -0.003 0.000 1.047 34 K CA 2.243 58.528 56.287 -0.003 0.000 0.937 34 K CB -0.678 31.820 32.500 -0.003 0.000 0.721 34 K HN 0.420 nan 8.250 nan 0.000 0.440 35 T N 0.200 114.752 114.554 -0.003 0.000 3.025 35 T HA -0.069 4.281 4.350 -0.000 0.000 0.270 35 T C 1.659 176.357 174.700 -0.003 0.000 1.126 35 T CA 0.660 62.758 62.100 -0.003 0.000 1.105 35 T CB 0.010 68.876 68.868 -0.003 0.000 0.884 35 T HN -0.006 nan 8.240 nan 0.000 0.522 36 L N 0.489 121.710 121.223 -0.004 0.000 2.253 36 L HA 0.310 4.650 4.340 -0.000 0.000 0.205 36 L C 2.455 179.323 176.870 -0.003 0.000 1.078 36 L CA 1.006 55.843 54.840 -0.004 0.000 0.805 36 L CB -0.851 41.205 42.059 -0.005 0.000 0.963 36 L HN 0.299 nan 8.230 nan 0.000 0.459 37 S N 0.006 115.704 115.700 -0.003 0.000 2.371 37 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 37 S C 1.801 176.400 174.600 -0.002 0.000 1.029 37 S CA 1.018 59.216 58.200 -0.002 0.000 0.978 37 S CB 0.135 63.334 63.200 -0.002 0.000 0.833 37 S HN 0.373 nan 8.310 nan 0.000 0.466 38 K N 1.488 121.887 120.400 -0.002 0.000 1.965 38 K HA -0.089 4.231 4.320 -0.000 0.000 0.214 38 K C 2.218 178.817 176.600 -0.001 0.000 1.046 38 K CA 1.222 57.508 56.287 -0.001 0.000 0.944 38 K CB -0.292 32.208 32.500 -0.001 0.000 0.726 38 K HN 0.161 nan 8.250 nan 0.000 0.441 39 K N 0.834 121.233 120.400 -0.002 0.000 2.163 39 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 39 K C 1.928 178.527 176.600 -0.002 0.000 1.048 39 K CA 1.648 57.934 56.287 -0.002 0.000 0.928 39 K CB -0.141 32.358 32.500 -0.002 0.000 0.716 39 K HN 0.233 nan 8.250 nan 0.000 0.459 40 A N 1.869 124.688 122.820 -0.002 0.000 1.823 40 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 40 A C 2.111 179.694 177.584 -0.001 0.000 1.225 40 A CA 1.490 53.526 52.037 -0.002 0.000 0.604 40 A CB -0.929 18.070 19.000 -0.002 0.000 0.878 40 A HN 0.515 nan 8.150 nan 0.000 0.450 41 I N -2.071 118.498 120.570 -0.001 0.000 2.576 41 I HA -0.325 3.845 4.170 -0.000 0.000 0.263 41 I C 2.186 178.303 176.117 -0.001 0.000 1.183 41 I CA 2.349 63.648 61.300 -0.001 0.000 1.432 41 I CB -0.568 37.432 38.000 -0.001 0.000 1.100 41 I HN 0.363 nan 8.210 nan 0.000 0.452 42 Q N 2.254 122.054 119.800 -0.001 0.000 1.994 42 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 42 Q C 2.161 178.161 176.000 -0.001 0.000 0.976 42 Q CA 1.810 57.612 55.803 -0.001 0.000 0.828 42 Q CB -0.673 28.064 28.738 -0.001 0.000 0.894 42 Q HN 0.690 nan 8.270 nan 0.000 0.432 43 L N 0.242 121.465 121.223 -0.001 0.000 2.351 43 L HA -0.174 4.166 4.340 -0.000 0.000 0.220 43 L C 2.237 179.107 176.870 -0.001 0.000 1.127 43 L CA 0.950 55.789 54.840 -0.001 0.000 0.786 43 L CB -0.856 41.202 42.059 -0.001 0.000 0.914 43 L HN 0.227 nan 8.230 nan 0.000 0.443 44 A N -0.401 122.419 122.820 -0.001 0.000 1.897 44 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 44 A C 2.309 179.892 177.584 -0.000 0.000 1.181 44 A CA 1.162 53.199 52.037 -0.001 0.000 0.620 44 A CB -0.425 18.575 19.000 -0.000 0.000 0.821 44 A HN 0.439 nan 8.150 nan 0.000 0.443 45 Q N -0.398 119.402 119.800 -0.000 0.000 2.436 45 Q HA -0.132 4.208 4.340 -0.000 0.000 0.209 45 Q C 1.656 177.656 176.000 -0.000 0.000 0.965 45 Q CA 1.461 57.264 55.803 -0.000 0.000 0.910 45 Q CB 0.022 28.760 28.738 -0.000 0.000 0.980 45 Q HN 0.852 nan 8.270 nan 0.000 0.491 46 E N -0.869 119.331 120.200 -0.000 0.000 2.251 46 E HA 0.093 4.443 4.350 -0.000 0.000 0.194 46 E C -0.038 176.562 176.600 -0.000 0.000 0.964 46 E CA 0.688 57.088 56.400 -0.000 0.000 0.868 46 E CB 0.391 30.090 29.700 -0.001 0.000 0.828 46 E HN 0.349 nan 8.360 nan 0.000 0.481 47 G N 2.025 110.825 108.800 -0.000 0.000 2.830 47 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.298 47 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.298 47 G C -0.381 174.519 174.900 -0.000 0.000 1.031 47 G CA 0.045 45.144 45.100 -0.000 0.000 1.179 47 G HN 0.072 nan 8.290 nan 0.000 0.527 48 K N 1.029 121.429 120.400 -0.001 0.000 3.365 48 K HA 0.527 4.847 4.320 -0.000 0.000 0.187 48 K C 1.740 178.340 176.600 -0.001 0.000 1.062 48 K CA 0.217 56.503 56.287 -0.001 0.000 0.882 48 K CB 0.433 32.932 32.500 -0.001 0.000 0.750 48 K HN 1.152 nan 8.250 nan 0.000 0.479 49 A N 1.220 124.040 122.820 -0.001 0.000 1.941 49 A HA -0.387 3.933 4.320 -0.000 0.000 0.233 49 A C 2.093 179.676 177.584 -0.001 0.000 1.649 49 A CA 2.859 54.895 52.037 -0.001 0.000 0.726 49 A CB -0.436 18.564 19.000 -0.001 0.000 0.843 49 A HN 0.550 nan 8.150 nan 0.000 0.511 50 E N 0.320 120.520 120.200 -0.001 0.000 1.993 50 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 50 E C 1.941 178.540 176.600 -0.001 0.000 0.999 50 E CA 1.879 58.278 56.400 -0.001 0.000 0.850 50 E CB -0.636 29.063 29.700 -0.001 0.000 0.796 50 E HN 0.766 nan 8.360 nan 0.000 0.482 51 E N 0.186 120.386 120.200 -0.001 0.000 2.510 51 E HA -0.098 4.252 4.350 -0.000 0.000 0.202 51 E C 1.592 178.191 176.600 -0.001 0.000 1.072 51 E CA 0.703 57.102 56.400 -0.001 0.000 0.883 51 E CB -0.067 29.632 29.700 -0.001 0.000 0.818 51 E HN 0.304 nan 8.360 nan 0.000 0.548 52 A N 2.280 125.100 122.820 -0.001 0.000 1.832 52 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 52 A C 2.261 179.844 177.584 -0.001 0.000 1.242 52 A CA 0.762 52.798 52.037 -0.001 0.000 0.603 52 A CB -0.784 18.216 19.000 -0.001 0.000 0.902 52 A HN 0.221 nan 8.150 nan 0.000 0.455 53 L N -0.023 121.199 121.223 -0.001 0.000 2.013 53 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 53 L C 2.650 179.519 176.870 -0.002 0.000 1.073 53 L CA 2.038 56.878 54.840 -0.001 0.000 0.753 53 L CB -0.611 41.447 42.059 -0.001 0.000 0.890 53 L HN 0.539 nan 8.230 nan 0.000 0.432 54 K N 0.288 120.687 120.400 -0.002 0.000 2.189 54 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 54 K C 1.972 178.571 176.600 -0.002 0.000 1.046 54 K CA 1.582 57.867 56.287 -0.002 0.000 0.928 54 K CB 0.036 32.535 32.500 -0.002 0.000 0.720 54 K HN 0.240 nan 8.250 nan 0.000 0.458 55 I N 0.962 121.531 120.570 -0.002 0.000 2.296 55 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 55 I C 2.491 178.606 176.117 -0.003 0.000 1.087 55 I CA 0.848 62.146 61.300 -0.003 0.000 1.393 55 I CB -0.920 37.079 38.000 -0.002 0.000 1.093 55 I HN 0.344 nan 8.210 nan 0.000 0.421 56 M N 0.434 120.033 119.600 -0.002 0.000 2.255 56 M HA -0.290 4.190 4.480 -0.000 0.000 0.259 56 M C 2.336 178.634 176.300 -0.003 0.000 1.071 56 M CA 1.759 57.058 55.300 -0.002 0.000 1.074 56 M CB -0.084 32.515 32.600 -0.002 0.000 1.384 56 M HN 0.093 nan 8.290 nan 0.000 0.415 57 R N 0.240 120.739 120.500 -0.003 0.000 2.092 57 R HA -0.123 4.217 4.340 -0.000 0.000 0.226 57 R C 2.211 178.509 176.300 -0.004 0.000 1.140 57 R CA 1.530 57.628 56.100 -0.003 0.000 0.910 57 R CB -0.395 29.904 30.300 -0.003 0.000 0.822 57 R HN 0.173 nan 8.270 nan 0.000 0.433 58 K N 0.482 120.879 120.400 -0.004 0.000 2.519 58 K HA -0.081 4.239 4.320 -0.000 0.000 0.196 58 K C 1.446 178.043 176.600 -0.006 0.000 1.041 58 K CA 1.082 57.366 56.287 -0.005 0.000 0.954 58 K CB 0.049 32.545 32.500 -0.005 0.000 0.774 58 K HN 0.260 nan 8.250 nan 0.000 0.480 59 A N 0.459 123.276 122.820 -0.005 0.000 1.871 59 A HA -0.083 4.237 4.320 -0.000 0.000 0.211 59 A C 2.079 179.659 177.584 -0.007 0.000 1.207 59 A CA 1.031 53.064 52.037 -0.006 0.000 0.620 59 A CB -0.390 18.608 19.000 -0.004 0.000 0.860 59 A HN 0.426 nan 8.150 nan 0.000 0.450 60 E N 0.290 120.487 120.200 -0.005 0.000 2.049 60 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 60 E C 2.180 178.775 176.600 -0.008 0.000 1.007 60 E CA 1.720 58.117 56.400 -0.005 0.000 0.809 60 E CB -0.209 29.489 29.700 -0.003 0.000 0.749 60 E HN 0.552 nan 8.360 nan 0.000 0.450 61 S N 0.488 116.183 115.700 -0.008 0.000 2.404 61 S HA -0.243 4.227 4.470 -0.000 0.000 0.230 61 S C 2.118 176.709 174.600 -0.015 0.000 1.046 61 S CA 2.048 60.242 58.200 -0.010 0.000 1.135 61 S CB -0.721 62.473 63.200 -0.010 0.000 1.056 61 S HN 0.416 nan 8.310 nan 0.000 0.426 62 L N 0.824 122.038 121.223 -0.015 0.000 2.197 62 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 62 L C 2.496 179.353 176.870 -0.022 0.000 1.095 62 L CA 1.338 56.167 54.840 -0.018 0.000 0.764 62 L CB -0.625 41.425 42.059 -0.015 0.000 0.897 62 L HN 0.444 nan 8.230 nan 0.000 0.436 63 I N 0.070 120.630 120.570 -0.017 0.000 2.094 63 I HA -0.298 3.872 4.170 -0.000 0.000 0.234 63 I C 1.929 178.030 176.117 -0.026 0.000 1.063 63 I CA 1.785 63.075 61.300 -0.018 0.000 1.328 63 I CB -0.344 37.651 38.000 -0.009 0.000 1.058 63 I HN 0.223 nan 8.210 nan 0.000 0.400 64 D N 0.731 121.118 120.400 -0.021 0.000 2.271 64 D HA -0.189 4.451 4.640 -0.000 0.000 0.207 64 D C 1.951 178.222 176.300 -0.048 0.000 0.983 64 D CA 1.014 54.998 54.000 -0.026 0.000 0.878 64 D CB -0.055 40.737 40.800 -0.014 0.000 0.920 64 D HN 0.257 nan 8.370 nan 0.000 0.479 65 K N -0.181 120.191 120.400 -0.046 0.000 2.365 65 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 65 K C 1.887 178.438 176.600 -0.081 0.000 1.042 65 K CA 0.563 56.817 56.287 -0.056 0.000 0.987 65 K CB 0.258 32.735 32.500 -0.038 0.000 0.779 65 K HN 0.095 nan 8.250 nan 0.000 0.484 66 A N 1.270 124.041 122.820 -0.082 0.000 1.935 66 A HA 0.067 4.387 4.320 -0.000 0.000 0.214 66 A C 2.294 179.766 177.584 -0.186 0.000 1.178 66 A CA 1.267 53.246 52.037 -0.097 0.000 0.640 66 A CB -0.300 18.664 19.000 -0.059 0.000 0.825 66 A HN 0.251 nan 8.150 nan 0.000 0.447 67 A N 1.464 124.157 122.820 -0.212 0.000 1.858 67 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 67 A C 1.995 179.033 177.584 -0.911 0.000 1.190 67 A CA 2.288 54.066 52.037 -0.431 0.000 0.617 67 A CB -0.610 18.321 19.000 -0.114 0.000 0.827 67 A HN 0.607 nan 8.150 nan 0.000 0.443 68 K N 0.361 120.523 120.400 -0.397 0.000 2.444 68 K HA -0.002 4.318 4.320 -0.000 0.000 0.200 68 K C 1.185 177.628 176.600 -0.263 0.000 1.045 68 K CA 1.628 57.763 56.287 -0.254 0.000 0.934 68 K CB -0.929 31.512 32.500 -0.098 0.000 0.756 68 K HN 0.370 nan 8.250 nan 0.000 0.477 69 G N -0.069 108.525 108.800 -0.344 0.000 3.411 69 G HA2 0.216 4.176 3.960 -0.000 0.000 0.186 69 G HA3 0.216 4.176 3.960 -0.000 0.000 0.186 69 G C 0.212 175.013 174.900 -0.165 0.000 1.766 69 G CA 0.033 45.025 45.100 -0.180 0.000 0.971 69 G HN 0.474 nan 8.290 nan 0.000 0.590 70 S N -2.199 113.471 115.700 -0.050 0.000 3.004 70 S HA 0.183 4.653 4.470 -0.000 0.000 0.244 70 S C 0.978 175.610 174.600 0.054 0.000 0.870 70 S CA 0.703 58.978 58.200 0.126 0.000 1.267 70 S CB 0.349 63.620 63.200 0.119 0.000 1.208 70 S HN 0.298 nan 8.310 nan 0.000 0.624 71 T N 2.407 116.951 114.554 -0.017 0.000 2.684 71 T HA 0.243 4.593 4.350 -0.000 0.000 0.253 71 T C 1.534 176.237 174.700 0.006 0.000 1.057 71 T CA 1.256 63.348 62.100 -0.013 0.000 1.162 71 T CB -0.258 68.587 68.868 -0.037 0.000 0.868 71 T HN 0.371 nan 8.240 nan 0.000 0.409 72 L N -1.158 120.060 121.223 -0.009 0.000 2.356 72 L HA 0.265 4.605 4.340 -0.000 0.000 0.193 72 L C 1.032 177.958 176.870 0.093 0.000 1.087 72 L CA 0.449 55.302 54.840 0.022 0.000 0.817 72 L CB -0.042 42.016 42.059 -0.002 0.000 1.035 72 L HN 0.369 nan 8.230 nan 0.000 0.482 73 H N 0.790 119.858 119.070 -0.004 0.000 1.458 73 H HA -0.209 4.347 4.556 0.000 0.000 0.093 73 H C 0.172 175.498 175.328 -0.003 0.000 2.098 73 H CA 1.131 57.177 56.048 -0.003 0.000 1.898 73 H CB -0.296 29.464 29.762 -0.003 0.000 2.253 73 H HN 0.253 nan 8.280 nan 0.000 0.960 74 K N -1.644 118.881 120.400 0.208 0.000 1.135 74 K HA -0.225 4.095 4.320 -0.000 0.000 0.764 74 K C 1.035 177.671 176.600 0.060 0.000 1.864 74 K CA 1.148 57.471 56.287 0.058 0.000 1.361 74 K CB -0.877 31.639 32.500 0.028 0.000 2.469 74 K HN 0.779 nan 8.250 nan 0.000 0.418 75 N N 0.652 119.369 118.700 0.027 0.000 2.651 75 N HA -0.063 4.677 4.740 -0.000 0.000 0.193 75 N C 1.249 176.774 175.510 0.024 0.000 1.149 75 N CA 1.075 54.138 53.050 0.022 0.000 0.933 75 N CB -0.086 38.407 38.487 0.010 0.000 0.974 75 N HN 0.540 nan 8.380 nan 0.000 0.448 76 A N 0.307 123.147 122.820 0.032 0.000 2.016 76 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 76 A C 2.229 179.830 177.584 0.027 0.000 1.162 76 A CA 1.118 53.171 52.037 0.028 0.000 0.662 76 A CB -0.576 18.445 19.000 0.034 0.000 0.812 76 A HN 0.318 nan 8.150 nan 0.000 0.450 77 A N 0.413 123.255 122.820 0.038 0.000 1.821 77 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 77 A C 2.534 180.129 177.584 0.019 0.000 1.216 77 A CA 2.279 54.333 52.037 0.028 0.000 0.615 77 A CB -1.479 17.544 19.000 0.040 0.000 0.862 77 A HN 1.220 nan 8.150 nan 0.000 0.450 78 A N -0.791 122.042 122.820 0.021 0.000 2.009 78 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 78 A C 2.265 179.856 177.584 0.011 0.000 1.175 78 A CA 2.250 54.296 52.037 0.014 0.000 0.651 78 A CB -0.590 18.419 19.000 0.015 0.000 0.815 78 A HN 0.596 nan 8.150 nan 0.000 0.459 79 R N -0.800 119.708 120.500 0.012 0.000 2.056 79 R HA -0.066 4.274 4.340 -0.000 0.000 0.227 79 R C 2.490 178.794 176.300 0.007 0.000 1.149 79 R CA 1.369 57.474 56.100 0.009 0.000 0.937 79 R CB -0.273 30.032 30.300 0.009 0.000 0.835 79 R HN 0.540 nan 8.270 nan 0.000 0.430 80 R N 0.457 120.962 120.500 0.008 0.000 2.105 80 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 80 R C 2.341 178.643 176.300 0.004 0.000 1.135 80 R CA 1.623 57.726 56.100 0.005 0.000 0.967 80 R CB -0.225 30.077 30.300 0.005 0.000 0.861 80 R HN 0.145 nan 8.270 nan 0.000 0.442 81 K N 1.088 121.491 120.400 0.004 0.000 1.978 81 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 81 K C 2.243 178.844 176.600 0.003 0.000 1.049 81 K CA 2.194 58.483 56.287 0.003 0.000 0.939 81 K CB -0.222 32.281 32.500 0.005 0.000 0.721 81 K HN 0.178 nan 8.250 nan 0.000 0.441 82 S N 0.419 116.121 115.700 0.004 0.000 2.414 82 S HA -0.282 4.188 4.470 -0.000 0.000 0.225 82 S C 1.985 176.586 174.600 0.002 0.000 1.041 82 S CA 1.469 59.671 58.200 0.003 0.000 1.114 82 S CB -0.817 62.386 63.200 0.004 0.000 1.064 82 S HN 0.326 nan 8.310 nan 0.000 0.420 83 R N 1.020 121.522 120.500 0.002 0.000 2.261 83 R HA -0.160 4.180 4.340 -0.000 0.000 0.252 83 R C 2.326 178.627 176.300 0.001 0.000 1.116 83 R CA 1.926 58.027 56.100 0.002 0.000 0.942 83 R CB -1.415 28.886 30.300 0.002 0.000 0.932 83 R HN 0.491 nan 8.270 nan 0.000 0.441 84 L N 0.838 122.061 121.223 0.001 0.000 1.941 84 L HA -0.261 4.079 4.340 -0.000 0.000 0.224 84 L C 2.204 179.075 176.870 0.000 0.000 1.081 84 L CA 2.730 57.570 54.840 0.000 0.000 0.784 84 L CB -1.120 40.939 42.059 -0.000 0.000 0.894 84 L HN 0.484 nan 8.230 nan 0.000 0.436 85 M N -1.728 117.872 119.600 0.000 0.000 2.279 85 M HA -0.205 4.275 4.480 -0.000 0.000 0.264 85 M C 2.183 178.483 176.300 0.001 0.000 1.062 85 M CA 1.546 56.846 55.300 0.000 0.000 1.099 85 M CB -0.824 31.776 32.600 0.001 0.000 1.394 85 M HN 0.119 nan 8.290 nan 0.000 0.426 86 R N 0.780 121.280 120.500 0.001 0.000 2.127 86 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 86 R C 1.950 178.250 176.300 0.001 0.000 1.134 86 R CA 1.547 57.648 56.100 0.001 0.000 0.975 86 R CB 0.070 30.371 30.300 0.001 0.000 0.865 86 R HN 0.259 nan 8.270 nan 0.000 0.447 87 K N -0.762 119.638 120.400 0.001 0.000 2.107 87 K HA 0.067 4.387 4.320 -0.000 0.000 0.211 87 K C 1.723 178.323 176.600 0.000 0.000 1.024 87 K CA 0.862 57.150 56.287 0.000 0.000 0.953 87 K CB -0.510 31.990 32.500 0.000 0.000 0.831 87 K HN -0.136 nan 8.250 nan 0.000 0.454 88 V N 2.267 122.181 119.914 0.000 0.000 2.265 88 V HA -0.422 3.698 4.120 -0.000 0.000 0.259 88 V C 2.534 178.628 176.094 -0.000 0.000 1.084 88 V CA 2.609 64.909 62.300 -0.000 0.000 1.076 88 V CB -0.600 31.223 31.823 -0.000 0.000 0.680 88 V HN 0.423 nan 8.190 nan 0.000 0.452 89 R N -0.217 120.283 120.500 0.000 0.000 2.081 89 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 89 R C 2.243 178.543 176.300 0.000 0.000 1.131 89 R CA 2.177 58.277 56.100 0.000 0.000 0.960 89 R CB -0.308 29.992 30.300 0.000 0.000 0.856 89 R HN 0.626 nan 8.270 nan 0.000 0.436 90 Q N 0.143 119.944 119.800 0.000 0.000 2.515 90 Q HA -0.007 4.333 4.340 -0.000 0.000 0.214 90 Q C 1.155 177.155 176.000 0.000 0.000 0.971 90 Q CA 0.407 56.210 55.803 0.000 0.000 0.952 90 Q CB 0.231 28.969 28.738 0.000 0.000 0.999 90 Q HN 0.435 nan 8.270 nan 0.000 0.524 91 L N -1.279 119.944 121.223 0.000 0.000 2.749 91 L HA 0.090 4.430 4.340 -0.000 0.000 0.242 91 L C 0.962 177.832 176.870 -0.000 0.000 1.103 91 L CA -0.125 54.715 54.840 -0.000 0.000 0.906 91 L CB 0.506 42.565 42.059 -0.000 0.000 1.228 91 L HN 0.212 nan 8.230 nan 0.000 0.517 92 L N 0.601 121.824 121.223 -0.000 0.000 2.607 92 L HA 0.068 4.408 4.340 -0.000 0.000 0.228 92 L C 2.224 179.093 176.870 -0.000 0.000 1.123 92 L CA 0.677 55.517 54.840 -0.000 0.000 0.890 92 L CB -0.354 41.705 42.059 -0.000 0.000 1.103 92 L HN 0.367 nan 8.230 nan 0.000 0.468 93 E N 0.963 121.163 120.200 -0.000 0.000 2.482 93 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 93 E C 0.534 177.134 176.600 0.000 0.000 1.047 93 E CA 0.463 56.864 56.400 0.000 0.000 0.869 93 E CB 0.352 30.052 29.700 0.000 0.000 0.836 93 E HN 0.200 nan 8.360 nan 0.000 0.520 94 A N 0.174 122.994 122.820 -0.000 0.000 3.204 94 A HA 0.747 5.067 4.320 -0.000 0.000 0.327 94 A C 0.230 177.814 177.584 -0.000 0.000 0.998 94 A CA 0.073 52.110 52.037 -0.000 0.000 0.891 94 A CB 0.331 19.331 19.000 -0.000 0.000 1.061 94 A HN 0.359 nan 8.150 nan 0.000 0.478 95 A N -0.127 122.693 122.820 -0.000 0.000 3.276 95 A HA 0.544 4.864 4.320 -0.000 0.000 0.118 95 A C 0.760 178.344 177.584 -0.000 0.000 1.367 95 A CA 0.539 52.576 52.037 -0.000 0.000 1.698 95 A CB -0.612 18.388 19.000 -0.000 0.000 1.577 95 A HN 1.792 nan 8.150 nan 0.000 0.692 96 G N 0.038 108.838 108.800 -0.000 0.000 4.632 96 G HA2 0.661 4.621 3.960 -0.000 0.000 0.244 96 G HA3 0.661 4.621 3.960 -0.000 0.000 0.244 96 G C 0.396 175.296 174.900 -0.000 0.000 1.070 96 G CA 1.109 46.209 45.100 -0.000 0.000 0.791 96 G HN 2.229 nan 8.290 nan 0.000 0.544 97 A N 1.041 123.861 122.820 -0.000 0.000 2.259 97 A HA -0.039 4.281 4.320 -0.000 0.000 0.332 97 A C -1.847 175.737 177.584 -0.000 0.000 1.872 97 A CA 0.149 52.186 52.037 -0.000 0.000 1.888 97 A CB -0.417 18.583 19.000 -0.000 0.000 1.014 97 A HN 0.348 nan 8.150 nan 0.000 0.414 98 P HA 0.094 nan 4.420 nan 0.000 0.231 98 P C 0.753 178.053 177.300 -0.000 0.000 1.210 98 P CA 0.425 63.525 63.100 -0.000 0.000 1.332 98 P CB -0.042 31.657 31.700 -0.000 0.000 1.594 99 L N 2.514 123.737 121.223 -0.000 0.000 1.972 99 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 99 L C 0.901 177.770 176.870 -0.000 0.000 1.125 99 L CA 0.289 55.129 54.840 -0.000 0.000 0.784 99 L CB -0.631 41.428 42.059 -0.000 0.000 0.902 99 L HN 0.095 nan 8.230 nan 0.000 0.444 100 I N 1.366 121.936 120.570 -0.001 0.000 2.906 100 I HA -0.110 4.060 4.170 -0.000 0.000 0.301 100 I C 1.479 177.596 176.117 -0.001 0.000 1.221 100 I CA 0.582 61.882 61.300 -0.001 0.000 1.435 100 I CB -0.136 37.863 38.000 -0.001 0.000 1.345 100 I HN 0.225 nan 8.210 nan 0.000 0.558 101 G N 5.340 114.140 108.800 -0.001 0.000 3.024 101 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.202 101 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.202 101 G C 1.489 176.388 174.900 -0.001 0.000 1.195 101 G CA 0.409 45.509 45.100 -0.001 0.000 0.924 101 G HN 1.002 nan 8.290 nan 0.000 0.500 102 G N 0.148 108.948 108.800 -0.001 0.000 2.697 102 G HA2 0.199 4.159 3.960 -0.000 0.000 0.223 102 G HA3 0.199 4.159 3.960 -0.000 0.000 0.223 102 G C 0.994 175.893 174.900 -0.001 0.000 1.083 102 G CA 0.787 45.886 45.100 -0.001 0.000 0.722 102 G HN 1.606 nan 8.290 nan 0.000 0.604 103 G N -1.919 106.881 108.800 -0.001 0.000 2.403 103 G HA2 0.291 4.250 3.960 -0.000 0.000 0.393 103 G HA3 0.291 4.250 3.960 -0.000 0.000 0.393 103 G C -0.765 174.135 174.900 -0.000 0.000 1.106 103 G CA -0.172 44.928 45.100 -0.000 0.000 1.305 103 G HN 0.638 nan 8.290 nan 0.000 0.628 104 L N -0.006 121.217 121.223 0.000 0.000 2.770 104 L HA 0.932 5.272 4.340 -0.000 0.000 0.242 104 L C -0.111 176.759 176.870 0.000 0.000 0.939 104 L CA 0.384 55.224 54.840 0.000 0.000 1.240 104 L CB 1.152 43.211 42.059 0.000 0.000 1.604 104 L HN 1.276 nan 8.230 nan 0.000 0.400 105 S N -0.372 115.328 115.700 0.000 0.000 2.387 105 S HA 0.894 5.364 4.470 -0.000 0.000 0.211 105 S C -0.897 173.703 174.600 0.000 0.000 1.055 105 S CA -0.013 58.187 58.200 0.000 0.000 1.133 105 S CB 0.717 63.917 63.200 0.001 0.000 1.235 105 S HN 0.859 nan 8.310 nan 0.000 0.425 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486