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 3d5a_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG 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 0.000 176.297 176.300 -0.006 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 9 N N 5.094 123.791 118.700 -0.005 0.000 2.202 9 N HA -0.093 4.647 4.740 -0.000 0.000 0.283 9 N C -0.386 175.123 175.510 -0.002 0.000 1.391 9 N CA 0.513 53.561 53.050 -0.004 0.000 0.910 9 N CB 0.327 38.813 38.487 -0.001 0.000 1.267 9 N HN 0.163 nan 8.380 nan 0.000 0.493 10 L N 1.737 122.958 121.223 -0.003 0.000 2.399 10 L HA 0.279 4.619 4.340 -0.000 0.000 0.266 10 L C 0.692 177.564 176.870 0.004 0.000 1.114 10 L CA -0.024 54.815 54.840 -0.000 0.000 0.804 10 L CB 1.132 43.190 42.059 -0.002 0.000 1.146 10 L HN 0.508 nan 8.230 nan 0.000 0.451 11 S N 3.217 118.921 115.700 0.007 0.000 2.840 11 S HA 0.155 4.625 4.470 -0.000 0.000 0.235 11 S C 1.370 175.979 174.600 0.016 0.000 0.968 11 S CA 0.366 58.573 58.200 0.011 0.000 1.026 11 S CB -0.321 62.885 63.200 0.010 0.000 0.788 11 S HN 0.751 nan 8.310 nan 0.000 0.487 12 A N 0.664 123.493 122.820 0.016 0.000 2.169 12 A HA 0.180 4.500 4.320 -0.000 0.000 0.212 12 A C 1.686 179.295 177.584 0.042 0.000 1.153 12 A CA 0.363 52.414 52.037 0.023 0.000 0.756 12 A CB -0.279 18.729 19.000 0.015 0.000 0.813 12 A HN 0.436 nan 8.150 nan 0.000 0.471 13 L N 0.330 121.576 121.223 0.038 0.000 2.127 13 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 13 L C 2.332 179.252 176.870 0.084 0.000 1.089 13 L CA 2.146 57.026 54.840 0.067 0.000 0.757 13 L CB -0.628 41.458 42.059 0.045 0.000 0.899 13 L HN 0.512 nan 8.230 nan 0.000 0.434 14 K N -0.696 119.734 120.400 0.051 0.000 2.032 14 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 14 K C 2.336 178.962 176.600 0.042 0.000 1.048 14 K CA 1.218 57.529 56.287 0.039 0.000 0.927 14 K CB 0.022 32.537 32.500 0.025 0.000 0.712 14 K HN 0.084 nan 8.250 nan 0.000 0.441 15 R N 0.026 120.557 120.500 0.052 0.000 2.096 15 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 15 R C 2.332 178.675 176.300 0.071 0.000 1.127 15 R CA 1.405 57.535 56.100 0.051 0.000 0.968 15 R CB -0.965 29.365 30.300 0.050 0.000 0.861 15 R HN 0.551 nan 8.270 nan 0.000 0.440 16 H N 0.520 119.591 119.070 0.003 0.000 2.363 16 H HA 0.032 4.588 4.556 -0.000 0.000 0.301 16 H C 1.834 177.164 175.328 0.003 0.000 1.074 16 H CA 1.281 57.331 56.048 0.003 0.000 1.354 16 H CB 0.361 30.124 29.762 0.002 0.000 1.397 16 H HN 0.067 nan 8.280 nan 0.000 0.516 17 R N 0.279 120.789 120.500 0.018 0.000 2.092 17 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 17 R C 2.645 178.909 176.300 -0.060 0.000 1.119 17 R CA 1.331 57.410 56.100 -0.035 0.000 0.970 17 R CB -0.043 30.268 30.300 0.019 0.000 0.864 17 R HN 0.509 nan 8.270 nan 0.000 0.440 18 Q N -0.019 119.762 119.800 -0.032 0.000 2.124 18 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 18 Q C 2.121 178.090 176.000 -0.053 0.000 0.977 18 Q CA 1.876 57.661 55.803 -0.030 0.000 0.850 18 Q CB -0.004 28.729 28.738 -0.009 0.000 0.901 18 Q HN 0.365 nan 8.270 nan 0.000 0.429 19 S N 0.026 115.678 115.700 -0.080 0.000 2.515 19 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 19 S C 1.792 176.312 174.600 -0.134 0.000 0.987 19 S CA 0.332 58.475 58.200 -0.095 0.000 0.936 19 S CB -0.245 62.898 63.200 -0.095 0.000 0.766 19 S HN 0.216 nan 8.310 nan 0.000 0.528 20 L N 1.113 122.234 121.223 -0.169 0.000 1.971 20 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 20 L C 2.745 179.567 176.870 -0.079 0.000 1.083 20 L CA 1.510 56.263 54.840 -0.146 0.000 0.753 20 L CB -0.642 41.331 42.059 -0.143 0.000 0.893 20 L HN 0.237 nan 8.230 nan 0.000 0.436 21 K N -0.022 120.343 120.400 -0.059 0.000 2.107 21 K HA -0.278 4.042 4.320 -0.000 0.000 0.211 21 K C 2.238 178.818 176.600 -0.034 0.000 1.049 21 K CA 1.738 58.003 56.287 -0.038 0.000 0.927 21 K CB -0.318 32.165 32.500 -0.028 0.000 0.714 21 K HN 0.161 nan 8.250 nan 0.000 0.452 22 R N 1.063 121.541 120.500 -0.038 0.000 2.070 22 R HA -0.134 4.206 4.340 -0.000 0.000 0.233 22 R C 2.470 178.753 176.300 -0.029 0.000 1.137 22 R CA 1.600 57.682 56.100 -0.029 0.000 0.945 22 R CB -0.147 30.137 30.300 -0.026 0.000 0.845 22 R HN 0.142 nan 8.270 nan 0.000 0.430 23 R N 0.296 120.773 120.500 -0.038 0.000 2.115 23 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 23 R C 1.988 178.273 176.300 -0.025 0.000 1.133 23 R CA 1.983 58.064 56.100 -0.032 0.000 0.935 23 R CB -0.428 29.846 30.300 -0.043 0.000 0.853 23 R HN 0.178 nan 8.270 nan 0.000 0.433 24 L N 0.878 122.084 121.223 -0.027 0.000 1.989 24 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 24 L C 2.707 179.566 176.870 -0.019 0.000 1.071 24 L CA 1.972 56.800 54.840 -0.021 0.000 0.749 24 L CB -1.602 40.444 42.059 -0.021 0.000 0.890 24 L HN 0.372 nan 8.230 nan 0.000 0.431 25 R N 0.815 121.303 120.500 -0.020 0.000 2.115 25 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 25 R C 2.066 178.355 176.300 -0.018 0.000 1.133 25 R CA 2.447 58.536 56.100 -0.018 0.000 0.935 25 R CB -0.214 30.075 30.300 -0.018 0.000 0.853 25 R HN 0.728 nan 8.270 nan 0.000 0.433 26 N N -0.647 118.042 118.700 -0.019 0.000 2.333 26 N HA -0.138 4.602 4.740 -0.000 0.000 0.178 26 N C 1.685 177.184 175.510 -0.018 0.000 1.018 26 N CA 0.297 53.335 53.050 -0.020 0.000 0.882 26 N CB -0.223 38.252 38.487 -0.020 0.000 0.984 26 N HN 0.077 nan 8.380 nan 0.000 0.434 27 K N 1.637 122.028 120.400 -0.015 0.000 2.209 27 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 27 K C 1.921 178.514 176.600 -0.012 0.000 1.048 27 K CA 1.101 57.381 56.287 -0.013 0.000 0.940 27 K CB -0.206 32.287 32.500 -0.012 0.000 0.729 27 K HN 0.255 nan 8.250 nan 0.000 0.451 28 A N 1.527 124.339 122.820 -0.013 0.000 1.855 28 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 28 A C 2.076 179.652 177.584 -0.013 0.000 1.191 28 A CA 1.485 53.515 52.037 -0.012 0.000 0.613 28 A CB -0.303 18.690 19.000 -0.012 0.000 0.829 28 A HN 0.299 nan 8.150 nan 0.000 0.442 29 K N -0.491 119.900 120.400 -0.015 0.000 2.097 29 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 29 K C 2.146 178.736 176.600 -0.017 0.000 1.050 29 K CA 1.497 57.773 56.287 -0.017 0.000 0.938 29 K CB -0.105 32.382 32.500 -0.022 0.000 0.718 29 K HN 0.335 nan 8.250 nan 0.000 0.442 30 K N 1.579 121.969 120.400 -0.017 0.000 2.063 30 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 30 K C 2.050 178.643 176.600 -0.012 0.000 1.048 30 K CA 2.167 58.445 56.287 -0.015 0.000 0.928 30 K CB -0.347 32.145 32.500 -0.013 0.000 0.713 30 K HN 0.136 nan 8.250 nan 0.000 0.442 31 S N -0.201 115.493 115.700 -0.010 0.000 2.383 31 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 31 S C 2.230 176.825 174.600 -0.008 0.000 1.026 31 S CA 0.841 59.036 58.200 -0.008 0.000 0.981 31 S CB -0.633 62.563 63.200 -0.007 0.000 0.818 31 S HN 0.356 nan 8.310 nan 0.000 0.472 32 A N 2.268 125.082 122.820 -0.009 0.000 1.978 32 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 32 A C 2.154 179.732 177.584 -0.009 0.000 1.170 32 A CA 1.457 53.489 52.037 -0.009 0.000 0.636 32 A CB -0.735 18.259 19.000 -0.010 0.000 0.810 32 A HN 0.515 nan 8.150 nan 0.000 0.448 33 I N 0.145 120.709 120.570 -0.010 0.000 2.076 33 I HA -0.266 3.904 4.170 -0.000 0.000 0.237 33 I C 2.297 178.409 176.117 -0.008 0.000 1.059 33 I CA 1.964 63.258 61.300 -0.010 0.000 1.317 33 I CB -1.485 36.508 38.000 -0.012 0.000 1.037 33 I HN 0.377 nan 8.210 nan 0.000 0.398 34 K N 0.614 121.010 120.400 -0.007 0.000 2.015 34 K HA -0.242 4.078 4.320 -0.000 0.000 0.216 34 K C 2.002 178.599 176.600 -0.005 0.000 1.052 34 K CA 2.730 59.014 56.287 -0.005 0.000 0.937 34 K CB -0.832 31.666 32.500 -0.004 0.000 0.719 34 K HN 0.564 nan 8.250 nan 0.000 0.446 35 T N 0.910 115.461 114.554 -0.005 0.000 2.652 35 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 35 T C 1.893 176.591 174.700 -0.004 0.000 1.039 35 T CA 0.975 63.072 62.100 -0.004 0.000 1.153 35 T CB -0.367 68.499 68.868 -0.005 0.000 0.863 35 T HN -0.028 nan 8.240 nan 0.000 0.428 36 L N 1.456 122.676 121.223 -0.005 0.000 2.083 36 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 36 L C 2.957 179.824 176.870 -0.005 0.000 1.083 36 L CA 1.609 56.446 54.840 -0.005 0.000 0.752 36 L CB -1.593 40.462 42.059 -0.006 0.000 0.899 36 L HN 0.392 nan 8.230 nan 0.000 0.433 37 S N -0.041 115.656 115.700 -0.005 0.000 2.348 37 S HA -0.203 4.267 4.470 -0.000 0.000 0.221 37 S C 1.922 176.520 174.600 -0.003 0.000 1.033 37 S CA 1.338 59.535 58.200 -0.004 0.000 1.010 37 S CB -0.105 63.092 63.200 -0.004 0.000 0.891 37 S HN 0.375 nan 8.310 nan 0.000 0.442 38 K N 1.361 121.760 120.400 -0.003 0.000 2.032 38 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 38 K C 2.228 178.826 176.600 -0.002 0.000 1.048 38 K CA 1.248 57.534 56.287 -0.003 0.000 0.927 38 K CB -0.156 32.342 32.500 -0.002 0.000 0.712 38 K HN 0.228 nan 8.250 nan 0.000 0.441 39 K N 0.751 121.149 120.400 -0.003 0.000 2.063 39 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 39 K C 2.097 178.695 176.600 -0.002 0.000 1.048 39 K CA 1.444 57.729 56.287 -0.003 0.000 0.928 39 K CB -0.131 32.367 32.500 -0.003 0.000 0.713 39 K HN 0.175 nan 8.250 nan 0.000 0.442 40 A N 0.577 123.395 122.820 -0.003 0.000 1.873 40 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 40 A C 2.233 179.815 177.584 -0.002 0.000 1.186 40 A CA 1.658 53.694 52.037 -0.003 0.000 0.616 40 A CB -0.670 18.329 19.000 -0.003 0.000 0.823 40 A HN 0.173 nan 8.150 nan 0.000 0.442 41 V N 0.371 120.283 119.914 -0.002 0.000 2.392 41 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 41 V C 2.737 178.830 176.094 -0.001 0.000 1.059 41 V CA 2.410 64.710 62.300 -0.002 0.000 1.051 41 V CB -0.879 30.944 31.823 -0.002 0.000 0.658 41 V HN 0.765 nan 8.190 nan 0.000 0.455 42 Q N 0.842 120.641 119.800 -0.002 0.000 1.975 42 Q HA -0.190 4.150 4.340 -0.000 0.000 0.205 42 Q C 2.027 178.026 176.000 -0.001 0.000 0.990 42 Q CA 2.128 57.930 55.803 -0.001 0.000 0.845 42 Q CB -0.736 28.001 28.738 -0.002 0.000 0.913 42 Q HN 0.582 nan 8.270 nan 0.000 0.420 43 L N 0.204 121.426 121.223 -0.002 0.000 2.127 43 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 43 L C 2.448 179.317 176.870 -0.001 0.000 1.089 43 L CA 0.973 55.812 54.840 -0.001 0.000 0.757 43 L CB -0.874 41.184 42.059 -0.002 0.000 0.899 43 L HN 0.376 nan 8.230 nan 0.000 0.434 44 A N -0.905 121.914 122.820 -0.001 0.000 1.972 44 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 44 A C 2.329 179.912 177.584 -0.001 0.000 1.169 44 A CA 1.559 53.595 52.037 -0.001 0.000 0.635 44 A CB -0.299 18.700 19.000 -0.001 0.000 0.810 44 A HN 0.374 nan 8.150 nan 0.000 0.446 45 Q N -0.658 119.142 119.800 -0.001 0.000 2.349 45 Q HA -0.011 4.329 4.340 -0.000 0.000 0.209 45 Q C 1.842 177.842 176.000 -0.001 0.000 0.920 45 Q CA 1.138 56.941 55.803 -0.001 0.000 0.901 45 Q CB -0.091 28.646 28.738 -0.001 0.000 1.021 45 Q HN 0.819 nan 8.270 nan 0.000 0.519 46 E N -0.507 119.693 120.200 -0.001 0.000 2.136 46 E HA -0.210 4.140 4.350 -0.000 0.000 0.202 46 E C 0.469 177.069 176.600 -0.001 0.000 1.019 46 E CA 1.635 58.035 56.400 -0.001 0.000 0.819 46 E CB -0.069 29.631 29.700 -0.001 0.000 0.739 46 E HN 0.507 nan 8.360 nan 0.000 0.458 47 G N -0.230 108.569 108.800 -0.001 0.000 2.321 47 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.174 47 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.174 47 G C -0.298 174.602 174.900 -0.001 0.000 1.008 47 G CA -0.046 45.053 45.100 -0.001 0.000 0.739 47 G HN 0.163 nan 8.290 nan 0.000 0.502 48 K N -0.374 120.026 120.400 -0.001 0.000 2.238 48 K HA 0.861 5.181 4.320 -0.000 0.000 0.239 48 K C 0.877 177.477 176.600 -0.001 0.000 0.987 48 K CA -0.180 56.107 56.287 -0.001 0.000 0.857 48 K CB 2.099 34.598 32.500 -0.001 0.000 1.154 48 K HN 0.265 nan 8.250 nan 0.000 0.439 49 A N 0.788 123.608 122.820 -0.001 0.000 1.989 49 A HA -0.026 4.294 4.320 -0.000 0.000 0.201 49 A C 1.829 179.412 177.584 -0.001 0.000 1.720 49 A CA 0.262 52.299 52.037 -0.001 0.000 0.956 49 A CB -0.470 18.530 19.000 -0.001 0.000 1.094 49 A HN 0.890 nan 8.150 nan 0.000 0.561 50 E N 1.591 121.790 120.200 -0.001 0.000 2.049 50 E HA -0.301 4.049 4.350 -0.000 0.000 0.198 50 E C 1.579 178.178 176.600 -0.001 0.000 1.007 50 E CA 1.756 58.155 56.400 -0.001 0.000 0.809 50 E CB -0.686 29.014 29.700 -0.001 0.000 0.749 50 E HN 0.792 nan 8.360 nan 0.000 0.450 51 E N 1.076 121.275 120.200 -0.001 0.000 2.216 51 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 51 E C 2.214 178.813 176.600 -0.002 0.000 0.988 51 E CA 0.642 57.041 56.400 -0.002 0.000 0.834 51 E CB -0.123 29.576 29.700 -0.002 0.000 0.772 51 E HN 0.352 nan 8.360 nan 0.000 0.479 52 A N 2.443 125.262 122.820 -0.002 0.000 1.845 52 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 52 A C 2.325 179.908 177.584 -0.002 0.000 1.195 52 A CA 1.294 53.330 52.037 -0.002 0.000 0.616 52 A CB -0.860 18.139 19.000 -0.001 0.000 0.832 52 A HN 0.216 nan 8.150 nan 0.000 0.443 53 L N -0.573 120.649 121.223 -0.002 0.000 2.083 53 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 53 L C 2.589 179.458 176.870 -0.002 0.000 1.083 53 L CA 1.783 56.622 54.840 -0.002 0.000 0.752 53 L CB -0.465 41.593 42.059 -0.002 0.000 0.899 53 L HN 0.506 nan 8.230 nan 0.000 0.433 54 K N 0.824 121.223 120.400 -0.002 0.000 2.000 54 K HA -0.266 4.054 4.320 -0.000 0.000 0.218 54 K C 2.069 178.668 176.600 -0.003 0.000 1.053 54 K CA 2.057 58.343 56.287 -0.002 0.000 0.946 54 K CB -0.200 32.299 32.500 -0.002 0.000 0.723 54 K HN 0.039 nan 8.250 nan 0.000 0.446 55 I N 1.559 122.127 120.570 -0.003 0.000 2.208 55 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 55 I C 2.520 178.634 176.117 -0.004 0.000 1.097 55 I CA 1.478 62.776 61.300 -0.003 0.000 1.363 55 I CB -0.429 37.569 38.000 -0.003 0.000 1.051 55 I HN 0.421 nan 8.210 nan 0.000 0.413 56 M N -0.089 119.509 119.600 -0.003 0.000 2.108 56 M HA -0.319 4.161 4.480 -0.000 0.000 0.261 56 M C 2.459 178.757 176.300 -0.004 0.000 1.066 56 M CA 1.809 57.107 55.300 -0.003 0.000 1.107 56 M CB -0.115 32.484 32.600 -0.003 0.000 1.356 56 M HN 0.015 nan 8.290 nan 0.000 0.406 57 R N 0.719 121.217 120.500 -0.004 0.000 2.103 57 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 57 R C 2.312 178.609 176.300 -0.005 0.000 1.132 57 R CA 2.504 58.602 56.100 -0.004 0.000 0.925 57 R CB -0.703 29.595 30.300 -0.003 0.000 0.842 57 R HN 0.439 nan 8.270 nan 0.000 0.430 58 K N -0.073 120.323 120.400 -0.005 0.000 2.113 58 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 58 K C 1.890 178.485 176.600 -0.007 0.000 1.047 58 K CA 1.586 57.869 56.287 -0.006 0.000 0.928 58 K CB -0.146 32.351 32.500 -0.006 0.000 0.716 58 K HN 0.249 nan 8.250 nan 0.000 0.446 59 A N 1.753 124.569 122.820 -0.007 0.000 1.835 59 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 59 A C 2.101 179.680 177.584 -0.008 0.000 1.199 59 A CA 1.712 53.745 52.037 -0.008 0.000 0.615 59 A CB -0.904 18.093 19.000 -0.006 0.000 0.838 59 A HN 0.552 nan 8.150 nan 0.000 0.444 60 E N 0.294 120.490 120.200 -0.007 0.000 2.147 60 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 60 E C 2.187 178.782 176.600 -0.008 0.000 1.005 60 E CA 1.781 58.177 56.400 -0.007 0.000 0.810 60 E CB -0.273 29.424 29.700 -0.005 0.000 0.736 60 E HN 0.510 nan 8.360 nan 0.000 0.460 61 S N 0.103 115.798 115.700 -0.009 0.000 2.357 61 S HA -0.067 4.402 4.470 -0.000 0.000 0.221 61 S C 2.238 176.830 174.600 -0.014 0.000 1.031 61 S CA 0.802 58.996 58.200 -0.010 0.000 0.982 61 S CB -0.374 62.821 63.200 -0.009 0.000 0.853 61 S HN 0.419 nan 8.310 nan 0.000 0.458 62 L N 1.000 122.215 121.223 -0.014 0.000 2.263 62 L HA -0.101 4.239 4.340 -0.000 0.000 0.216 62 L C 2.010 178.866 176.870 -0.022 0.000 1.111 62 L CA 1.058 55.888 54.840 -0.017 0.000 0.773 62 L CB -0.304 41.746 42.059 -0.014 0.000 0.906 62 L HN 0.457 nan 8.230 nan 0.000 0.439 63 I N -0.710 119.848 120.570 -0.020 0.000 2.110 63 I HA -0.291 3.879 4.170 -0.000 0.000 0.236 63 I C 2.031 178.128 176.117 -0.032 0.000 1.068 63 I CA 1.322 62.608 61.300 -0.023 0.000 1.333 63 I CB -0.516 37.474 38.000 -0.016 0.000 1.054 63 I HN 0.202 nan 8.210 nan 0.000 0.402 64 D N 1.076 121.461 120.400 -0.025 0.000 2.190 64 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 64 D C 2.106 178.382 176.300 -0.040 0.000 0.992 64 D CA 0.993 54.976 54.000 -0.029 0.000 0.854 64 D CB -0.199 40.591 40.800 -0.016 0.000 0.936 64 D HN 0.211 nan 8.370 nan 0.000 0.462 65 K N 0.910 121.288 120.400 -0.035 0.000 1.971 65 K HA -0.104 4.216 4.320 -0.000 0.000 0.221 65 K C 2.123 178.689 176.600 -0.057 0.000 1.050 65 K CA 1.286 57.550 56.287 -0.037 0.000 0.967 65 K CB -0.905 31.578 32.500 -0.028 0.000 0.733 65 K HN 0.100 nan 8.250 nan 0.000 0.445 66 A N 1.267 124.051 122.820 -0.060 0.000 2.076 66 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 66 A C 2.309 179.810 177.584 -0.139 0.000 1.160 66 A CA 1.940 53.929 52.037 -0.080 0.000 0.653 66 A CB -0.536 18.426 19.000 -0.062 0.000 0.801 66 A HN 0.400 nan 8.150 nan 0.000 0.455 67 A N 0.241 122.978 122.820 -0.138 0.000 1.972 67 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 67 A C 2.041 179.432 177.584 -0.321 0.000 1.169 67 A CA 1.642 53.550 52.037 -0.216 0.000 0.635 67 A CB -0.383 18.552 19.000 -0.109 0.000 0.810 67 A HN 0.576 nan 8.150 nan 0.000 0.446 68 K N -0.161 120.139 120.400 -0.167 0.000 2.103 68 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 68 K C 1.460 177.978 176.600 -0.137 0.000 1.048 68 K CA 0.788 57.012 56.287 -0.104 0.000 0.930 68 K CB -0.393 32.080 32.500 -0.045 0.000 0.716 68 K HN 0.469 nan 8.250 nan 0.000 0.444 69 G N 0.004 108.696 108.800 -0.179 0.000 2.494 69 G HA2 0.024 3.984 3.960 -0.000 0.000 0.270 69 G HA3 0.024 3.984 3.960 -0.000 0.000 0.270 69 G C 0.536 175.318 174.900 -0.196 0.000 1.423 69 G CA -0.439 44.590 45.100 -0.119 0.000 1.055 69 G HN 0.042 nan 8.290 nan 0.000 0.536 70 S N -0.916 114.767 115.700 -0.029 0.000 2.528 70 S HA 0.016 4.486 4.470 -0.000 0.000 0.219 70 S C 2.260 176.885 174.600 0.041 0.000 0.985 70 S CA 0.929 59.188 58.200 0.097 0.000 0.914 70 S CB -0.075 63.181 63.200 0.095 0.000 0.776 70 S HN 0.604 nan 8.310 nan 0.000 0.526 71 T N 2.622 117.145 114.554 -0.053 0.000 2.456 71 T HA -0.008 4.342 4.350 -0.000 0.000 0.235 71 T C 0.823 175.496 174.700 -0.045 0.000 1.299 71 T CA 0.561 62.636 62.100 -0.041 0.000 1.429 71 T CB -0.436 68.399 68.868 -0.055 0.000 0.916 71 T HN 0.226 nan 8.240 nan 0.000 0.387 72 L N 1.682 122.848 121.223 -0.094 0.000 2.349 72 L HA 0.282 4.622 4.340 -0.000 0.000 0.275 72 L C 0.082 176.864 176.870 -0.146 0.000 1.115 72 L CA -0.199 54.599 54.840 -0.071 0.000 0.820 72 L CB 0.506 42.527 42.059 -0.063 0.000 1.135 72 L HN 0.490 nan 8.230 nan 0.000 0.445 73 H N 3.414 122.483 119.070 -0.001 0.000 3.393 73 H HA 0.468 5.024 4.556 0.000 0.000 0.302 73 H C -0.503 174.825 175.328 -0.001 0.000 1.650 73 H CA -0.626 55.421 56.048 -0.001 0.000 1.208 73 H CB 1.417 31.178 29.762 -0.001 0.000 1.770 73 H HN 0.433 nan 8.280 nan 0.000 0.662 74 K N -0.046 120.482 120.400 0.214 0.000 1.970 74 K HA -0.211 4.109 4.320 -0.000 0.000 0.407 74 K C 0.818 177.458 176.600 0.067 0.000 1.724 74 K CA 1.208 57.548 56.287 0.088 0.000 0.807 74 K CB -1.245 31.288 32.500 0.054 0.000 1.153 74 K HN 0.896 nan 8.250 nan 0.000 0.789 75 N N 0.935 119.659 118.700 0.039 0.000 2.521 75 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 75 N C 1.354 176.880 175.510 0.025 0.000 1.146 75 N CA 1.151 54.218 53.050 0.028 0.000 0.893 75 N CB -0.207 38.291 38.487 0.018 0.000 0.975 75 N HN 0.537 nan 8.380 nan 0.000 0.451 76 A N 1.120 123.959 122.820 0.032 0.000 1.940 76 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 76 A C 2.483 180.077 177.584 0.017 0.000 1.176 76 A CA 1.699 53.751 52.037 0.025 0.000 0.631 76 A CB -0.848 18.171 19.000 0.032 0.000 0.814 76 A HN 0.447 nan 8.150 nan 0.000 0.446 77 A N -0.130 122.701 122.820 0.019 0.000 1.933 77 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 77 A C 2.493 180.080 177.584 0.005 0.000 1.175 77 A CA 2.027 54.068 52.037 0.005 0.000 0.628 77 A CB -0.971 18.030 19.000 0.002 0.000 0.814 77 A HN 1.051 nan 8.150 nan 0.000 0.444 78 A N -0.105 122.722 122.820 0.011 0.000 1.883 78 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 78 A C 2.222 179.810 177.584 0.006 0.000 1.186 78 A CA 1.613 53.655 52.037 0.008 0.000 0.624 78 A CB -0.520 18.486 19.000 0.010 0.000 0.822 78 A HN 0.559 nan 8.150 nan 0.000 0.444 79 R N -0.862 119.643 120.500 0.007 0.000 2.115 79 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 79 R C 2.475 178.776 176.300 0.003 0.000 1.133 79 R CA 1.736 57.839 56.100 0.005 0.000 0.935 79 R CB -0.412 29.892 30.300 0.006 0.000 0.853 79 R HN 0.394 nan 8.270 nan 0.000 0.433 80 R N 1.245 121.746 120.500 0.002 0.000 2.113 80 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 80 R C 2.105 178.404 176.300 -0.001 0.000 1.142 80 R CA 1.710 57.809 56.100 -0.001 0.000 0.953 80 R CB -0.545 29.753 30.300 -0.004 0.000 0.860 80 R HN 0.369 nan 8.270 nan 0.000 0.438 81 K N 0.690 121.090 120.400 -0.001 0.000 1.973 81 K HA -0.112 4.208 4.320 -0.000 0.000 0.212 81 K C 2.382 178.982 176.600 -0.000 0.000 1.047 81 K CA 1.889 58.175 56.287 -0.001 0.000 0.937 81 K CB -0.403 32.096 32.500 -0.001 0.000 0.721 81 K HN 0.263 nan 8.250 nan 0.000 0.440 82 S N 1.715 117.416 115.700 0.001 0.000 2.369 82 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 82 S C 2.076 176.676 174.600 0.001 0.000 1.043 82 S CA 1.478 59.679 58.200 0.001 0.000 1.074 82 S CB -0.593 62.608 63.200 0.002 0.000 0.962 82 S HN 0.246 nan 8.310 nan 0.000 0.433 83 R N 0.511 121.012 120.500 0.001 0.000 2.148 83 R HA 0.138 4.478 4.340 -0.000 0.000 0.227 83 R C 2.438 178.738 176.300 0.000 0.000 1.103 83 R CA 0.949 57.050 56.100 0.001 0.000 0.983 83 R CB -0.526 29.775 30.300 0.001 0.000 0.874 83 R HN 0.388 nan 8.270 nan 0.000 0.451 84 L N 1.565 122.787 121.223 -0.000 0.000 1.973 84 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 84 L C 2.347 179.217 176.870 -0.001 0.000 1.073 84 L CA 1.995 56.834 54.840 -0.001 0.000 0.746 84 L CB -0.673 41.385 42.059 -0.002 0.000 0.891 84 L HN 0.224 nan 8.230 nan 0.000 0.433 85 M N -0.995 118.605 119.600 -0.001 0.000 2.213 85 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 85 M C 2.293 178.593 176.300 -0.000 0.000 1.062 85 M CA 1.837 57.137 55.300 -0.001 0.000 1.105 85 M CB -0.866 31.734 32.600 -0.001 0.000 1.385 85 M HN 0.157 nan 8.290 nan 0.000 0.417 86 R N 1.115 121.615 120.500 -0.000 0.000 2.091 86 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 86 R C 2.141 178.441 176.300 -0.000 0.000 1.136 86 R CA 2.109 58.210 56.100 0.000 0.000 0.959 86 R CB -0.190 30.110 30.300 0.001 0.000 0.856 86 R HN 0.315 nan 8.270 nan 0.000 0.437 87 K N 0.091 120.491 120.400 -0.000 0.000 2.025 87 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 87 K C 1.918 178.517 176.600 -0.000 0.000 1.049 87 K CA 1.530 57.817 56.287 -0.000 0.000 0.933 87 K CB -0.283 32.217 32.500 -0.000 0.000 0.714 87 K HN 0.072 nan 8.250 nan 0.000 0.438 88 V N 0.915 120.828 119.914 -0.001 0.000 2.332 88 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 88 V C 2.505 178.598 176.094 -0.001 0.000 1.055 88 V CA 2.151 64.450 62.300 -0.001 0.000 1.038 88 V CB -0.492 31.331 31.823 -0.001 0.000 0.651 88 V HN 0.360 nan 8.190 nan 0.000 0.450 89 R N -0.426 120.074 120.500 -0.000 0.000 2.081 89 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 89 R C 2.388 178.687 176.300 -0.000 0.000 1.131 89 R CA 1.779 57.879 56.100 -0.000 0.000 0.960 89 R CB -0.162 30.138 30.300 -0.000 0.000 0.856 89 R HN 0.595 nan 8.270 nan 0.000 0.436 90 Q N -0.118 119.682 119.800 -0.000 0.000 2.297 90 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 90 Q C 2.085 178.085 176.000 -0.000 0.000 0.962 90 Q CA 0.803 56.606 55.803 -0.000 0.000 0.879 90 Q CB 0.172 28.910 28.738 -0.000 0.000 0.947 90 Q HN 0.402 nan 8.270 nan 0.000 0.462 91 L N 0.031 121.254 121.223 -0.000 0.000 2.156 91 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 91 L C 1.909 178.779 176.870 -0.000 0.000 1.095 91 L CA 0.723 55.563 54.840 -0.000 0.000 0.770 91 L CB -0.105 41.954 42.059 -0.001 0.000 0.914 91 L HN 0.264 nan 8.230 nan 0.000 0.439 92 L N -0.439 120.784 121.223 -0.000 0.000 2.478 92 L HA -0.080 4.260 4.340 -0.000 0.000 0.223 92 L C 2.442 179.311 176.870 -0.000 0.000 1.140 92 L CA 0.282 55.122 54.840 -0.000 0.000 0.842 92 L CB -0.379 41.680 42.059 -0.001 0.000 0.953 92 L HN 0.269 nan 8.230 nan 0.000 0.452 93 E N 1.892 122.092 120.200 -0.000 0.000 2.409 93 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 93 E C 1.255 177.855 176.600 -0.000 0.000 1.024 93 E CA 0.607 57.007 56.400 -0.000 0.000 0.861 93 E CB 0.228 29.927 29.700 -0.000 0.000 0.788 93 E HN 0.379 nan 8.360 nan 0.000 0.521 94 A N 0.538 123.357 122.820 -0.000 0.000 2.810 94 A HA 0.412 4.732 4.320 -0.000 0.000 0.247 94 A C 1.146 178.730 177.584 -0.000 0.000 1.576 94 A CA 0.845 52.882 52.037 -0.000 0.000 1.294 94 A CB -1.078 17.922 19.000 -0.000 0.000 0.976 94 A HN 0.428 nan 8.150 nan 0.000 0.631 95 A N -1.683 121.137 122.820 -0.000 0.000 3.153 95 A HA -0.190 4.130 4.320 -0.000 0.000 0.265 95 A C 2.088 179.671 177.584 -0.000 0.000 1.212 95 A CA 1.765 53.802 52.037 -0.000 0.000 1.018 95 A CB -2.109 16.891 19.000 -0.000 0.000 1.130 95 A HN 1.760 nan 8.150 nan 0.000 0.873 96 G N -0.530 108.270 108.800 -0.000 0.000 2.446 96 G HA2 0.372 4.332 3.960 -0.000 0.000 0.217 96 G HA3 0.372 4.332 3.960 -0.000 0.000 0.217 96 G C 1.280 176.180 174.900 -0.000 0.000 1.168 96 G CA 2.054 47.154 45.100 -0.000 0.000 0.771 96 G HN 2.643 nan 8.290 nan 0.000 0.551 97 A N -0.573 122.246 122.820 -0.000 0.000 1.563 97 A HA 0.073 4.393 4.320 -0.000 0.000 0.268 97 A C -2.029 175.555 177.584 -0.000 0.000 1.078 97 A CA 0.210 52.247 52.037 -0.000 0.000 0.560 97 A CB -1.477 17.522 19.000 -0.000 0.000 1.588 97 A HN 0.302 nan 8.150 nan 0.000 0.222 98 P HA 0.113 nan 4.420 nan 0.000 0.237 98 P C 1.224 178.523 177.300 -0.001 0.000 1.149 98 P CA 0.289 63.389 63.100 -0.001 0.000 1.254 98 P CB 0.019 31.718 31.700 -0.000 0.000 1.382 99 L N 2.010 123.232 121.223 -0.001 0.000 1.970 99 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 99 L C 1.065 177.935 176.870 -0.001 0.000 1.071 99 L CA 1.342 56.182 54.840 -0.001 0.000 0.751 99 L CB -0.339 41.719 42.059 -0.001 0.000 0.889 99 L HN 0.226 nan 8.230 nan 0.000 0.432 100 I N -0.078 120.491 120.570 -0.001 0.000 2.336 100 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 100 I C 0.762 176.878 176.117 -0.001 0.000 0.991 100 I CA -0.214 61.086 61.300 -0.001 0.000 1.227 100 I CB 1.240 39.240 38.000 -0.001 0.000 1.366 100 I HN -0.094 nan 8.210 nan 0.000 0.466 101 G N 5.341 114.141 108.800 -0.001 0.000 2.428 101 G HA2 0.379 4.339 3.960 -0.000 0.000 0.290 101 G HA3 0.379 4.339 3.960 -0.000 0.000 0.290 101 G C 0.600 175.499 174.900 -0.001 0.000 0.996 101 G CA 0.108 45.207 45.100 -0.001 0.000 1.406 101 G HN 0.835 nan 8.290 nan 0.000 0.445 102 G N 1.923 110.722 108.800 -0.001 0.000 3.137 102 G HA2 0.407 4.367 3.960 -0.000 0.000 0.163 102 G HA3 0.407 4.367 3.960 -0.000 0.000 0.163 102 G C 1.331 176.230 174.900 -0.001 0.000 1.602 102 G CA 0.237 45.336 45.100 -0.001 0.000 1.067 102 G HN 0.730 nan 8.290 nan 0.000 0.568 103 G N -0.715 108.084 108.800 -0.001 0.000 3.026 103 G HA2 0.345 4.305 3.960 -0.000 0.000 0.208 103 G HA3 0.345 4.305 3.960 -0.000 0.000 0.208 103 G C 0.379 175.278 174.900 -0.001 0.000 1.169 103 G CA -0.103 44.996 45.100 -0.001 0.000 0.788 103 G HN 0.230 nan 8.290 nan 0.000 0.533 104 L N 0.749 121.972 121.223 -0.001 0.000 2.334 104 L HA 0.478 4.818 4.340 -0.000 0.000 0.272 104 L C 0.161 177.031 176.870 -0.000 0.000 1.020 104 L CA -0.885 53.954 54.840 -0.000 0.000 0.812 104 L CB 2.240 44.299 42.059 -0.000 0.000 1.264 104 L HN 0.043 nan 8.230 nan 0.000 0.439 105 S N 0.997 116.697 115.700 -0.000 0.000 2.505 105 S HA 0.637 5.107 4.470 -0.000 0.000 0.280 105 S C 0.118 174.718 174.600 0.000 0.000 1.197 105 S CA -0.796 57.404 58.200 0.000 0.000 1.138 105 S CB 1.048 64.249 63.200 0.000 0.000 1.010 105 S HN 0.719 nan 8.310 nan 0.000 0.480 106 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