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 3d5c_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 5.090 123.787 118.700 -0.005 0.000 2.202 9 N HA -0.091 4.649 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 0.511 53.559 53.050 -0.004 0.000 0.910 9 N CB 0.332 38.818 38.487 -0.001 0.000 1.267 9 N HN 0.163 nan 8.380 nan 0.000 0.493 10 L N 1.734 122.955 121.223 -0.003 0.000 2.379 10 L HA 0.281 4.621 4.340 0.000 0.000 0.269 10 L C 0.695 177.567 176.870 0.004 0.000 1.084 10 L CA -0.025 54.815 54.840 -0.000 0.000 0.802 10 L CB 1.140 43.198 42.059 -0.002 0.000 1.175 10 L HN 0.509 nan 8.230 nan 0.000 0.448 11 S N 3.210 118.914 115.700 0.007 0.000 2.840 11 S HA 0.153 4.623 4.470 0.000 0.000 0.235 11 S C 1.371 175.981 174.600 0.016 0.000 0.968 11 S CA 0.370 58.577 58.200 0.011 0.000 1.026 11 S CB -0.319 62.887 63.200 0.010 0.000 0.788 11 S HN 0.751 nan 8.310 nan 0.000 0.487 12 A N 0.663 123.492 122.820 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 0.359 52.410 52.037 0.023 0.000 0.756 12 A CB -0.280 18.729 19.000 0.015 0.000 0.813 12 A HN 0.435 nan 8.150 nan 0.000 0.471 13 L N 0.338 121.584 121.223 0.038 0.000 2.127 13 L HA -0.195 4.145 4.340 0.000 0.000 0.211 13 L C 2.333 179.254 176.870 0.084 0.000 1.089 13 L CA 2.154 57.034 54.840 0.066 0.000 0.757 13 L CB -0.630 41.456 42.059 0.045 0.000 0.899 13 L HN 0.513 nan 8.230 nan 0.000 0.434 14 K N -0.700 119.731 120.400 0.051 0.000 2.044 14 K HA -0.216 4.104 4.320 0.000 0.000 0.210 14 K C 2.337 178.963 176.600 0.042 0.000 1.049 14 K CA 1.222 57.532 56.287 0.039 0.000 0.927 14 K CB 0.022 32.537 32.500 0.025 0.000 0.713 14 K HN 0.085 nan 8.250 nan 0.000 0.443 15 R N 0.028 120.559 120.500 0.052 0.000 2.096 15 R HA -0.132 4.208 4.340 0.000 0.000 0.235 15 R C 2.335 178.678 176.300 0.071 0.000 1.127 15 R CA 1.414 57.544 56.100 0.051 0.000 0.968 15 R CB -0.975 29.355 30.300 0.050 0.000 0.861 15 R HN 0.551 nan 8.270 nan 0.000 0.440 16 H N 0.527 119.599 119.070 0.003 0.000 2.363 16 H HA 0.032 4.588 4.556 0.000 0.000 0.301 16 H C 1.837 177.167 175.328 0.003 0.000 1.074 16 H CA 1.283 57.333 56.048 0.003 0.000 1.354 16 H CB 0.360 30.124 29.762 0.002 0.000 1.397 16 H HN 0.068 nan 8.280 nan 0.000 0.516 17 R N 0.279 120.790 120.500 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 -0.059 0.000 1.119 17 R CA 1.337 57.416 56.100 -0.035 0.000 0.970 17 R CB -0.046 30.266 30.300 0.020 0.000 0.864 17 R HN 0.509 nan 8.270 nan 0.000 0.440 18 Q N -0.015 119.766 119.800 -0.032 0.000 2.124 18 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 18 Q C 2.125 178.094 176.000 -0.052 0.000 0.977 18 Q CA 1.872 57.657 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 0.366 nan 8.270 nan 0.000 0.429 19 S N 0.039 115.691 115.700 -0.080 0.000 2.515 19 S HA -0.045 4.425 4.470 0.000 0.000 0.231 19 S C 1.796 176.316 174.600 -0.134 0.000 0.987 19 S CA 0.336 58.479 58.200 -0.095 0.000 0.936 19 S CB -0.251 62.892 63.200 -0.095 0.000 0.766 19 S HN 0.217 nan 8.310 nan 0.000 0.528 20 L N 1.115 122.236 121.223 -0.169 0.000 1.971 20 L HA -0.038 4.302 4.340 0.000 0.000 0.208 20 L C 2.747 179.570 176.870 -0.079 0.000 1.083 20 L CA 1.522 56.275 54.840 -0.146 0.000 0.753 20 L CB -0.648 41.325 42.059 -0.143 0.000 0.893 20 L HN 0.238 nan 8.230 nan 0.000 0.436 21 K N -0.019 120.345 120.400 -0.059 0.000 2.107 21 K HA -0.278 4.042 4.320 0.000 0.000 0.211 21 K C 2.239 178.818 176.600 -0.034 0.000 1.049 21 K CA 1.740 58.005 56.287 -0.038 0.000 0.927 21 K CB -0.320 32.164 32.500 -0.028 0.000 0.714 21 K HN 0.161 nan 8.250 nan 0.000 0.452 22 R N 1.063 121.540 120.500 -0.037 0.000 2.080 22 R HA -0.136 4.204 4.340 0.000 0.000 0.236 22 R C 2.471 178.754 176.300 -0.029 0.000 1.137 22 R CA 1.612 57.695 56.100 -0.029 0.000 0.943 22 R CB -0.150 30.135 30.300 -0.026 0.000 0.846 22 R HN 0.143 nan 8.270 nan 0.000 0.431 23 R N 0.292 120.769 120.500 -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 1.977 58.057 56.100 -0.032 0.000 0.935 23 R CB -0.422 29.852 30.300 -0.043 0.000 0.853 23 R HN 0.177 nan 8.270 nan 0.000 0.433 24 L N 0.876 122.082 121.223 -0.027 0.000 1.989 24 L HA -0.181 4.159 4.340 0.000 0.000 0.211 24 L C 2.706 179.565 176.870 -0.019 0.000 1.071 24 L CA 1.969 56.797 54.840 -0.021 0.000 0.749 24 L CB -1.607 40.440 42.059 -0.021 0.000 0.890 24 L HN 0.369 nan 8.230 nan 0.000 0.431 25 R N 0.809 121.298 120.500 -0.020 0.000 2.136 25 R HA -0.229 4.111 4.340 0.000 0.000 0.242 25 R C 2.062 178.351 176.300 -0.018 0.000 1.131 25 R CA 2.464 58.553 56.100 -0.018 0.000 0.937 25 R CB -0.220 30.070 30.300 -0.018 0.000 0.863 25 R HN 0.729 nan 8.270 nan 0.000 0.435 26 N N -0.658 118.030 118.700 -0.019 0.000 2.333 26 N HA -0.138 4.603 4.740 0.000 0.000 0.178 26 N C 1.685 177.185 175.510 -0.018 0.000 1.018 26 N CA 0.299 53.337 53.050 -0.020 0.000 0.882 26 N CB -0.224 38.252 38.487 -0.020 0.000 0.984 26 N HN 0.079 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 -0.007 4.313 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 1.095 57.374 56.287 -0.013 0.000 0.940 27 K CB -0.205 32.288 32.500 -0.012 0.000 0.729 27 K HN 0.255 nan 8.250 nan 0.000 0.451 28 A N 1.528 124.340 122.820 -0.013 0.000 1.855 28 A HA -0.131 4.190 4.320 0.000 0.000 0.215 28 A C 2.075 179.652 177.584 -0.013 0.000 1.191 28 A CA 1.486 53.516 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 -0.496 119.895 120.400 -0.015 0.000 2.097 29 K HA -0.152 4.168 4.320 0.000 0.000 0.205 29 K C 2.145 178.735 176.600 -0.017 0.000 1.050 29 K CA 1.488 57.765 56.287 -0.017 0.000 0.938 29 K CB -0.103 32.384 32.500 -0.022 0.000 0.718 29 K HN 0.335 nan 8.250 nan 0.000 0.442 30 K N 1.582 121.972 120.400 -0.017 0.000 2.063 30 K HA -0.140 4.180 4.320 0.000 0.000 0.208 30 K C 2.052 178.645 176.600 -0.012 0.000 1.048 30 K CA 2.172 58.450 56.287 -0.015 0.000 0.928 30 K CB -0.354 32.138 32.500 -0.013 0.000 0.713 30 K HN 0.135 nan 8.250 nan 0.000 0.442 31 S N -0.194 115.500 115.700 -0.010 0.000 2.383 31 S HA -0.041 4.429 4.470 0.000 0.000 0.227 31 S C 2.229 176.824 174.600 -0.008 0.000 1.026 31 S CA 0.856 59.051 58.200 -0.008 0.000 0.981 31 S CB -0.639 62.557 63.200 -0.007 0.000 0.818 31 S HN 0.357 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 2.156 179.734 177.584 -0.009 0.000 1.170 32 A CA 1.461 53.492 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 0.152 120.716 120.570 -0.011 0.000 2.076 33 I HA -0.267 3.903 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 1.970 63.264 61.300 -0.010 0.000 1.317 33 I CB -1.488 36.505 38.000 -0.012 0.000 1.037 33 I HN 0.377 nan 8.210 nan 0.000 0.398 34 K N 0.609 121.004 120.400 -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 2.726 59.010 56.287 -0.005 0.000 0.937 34 K CB -0.830 31.667 32.500 -0.005 0.000 0.719 34 K HN 0.566 nan 8.250 nan 0.000 0.446 35 T N 0.897 115.448 114.554 -0.005 0.000 2.652 35 T HA -0.135 4.215 4.350 0.000 0.000 0.267 35 T C 1.894 176.591 174.700 -0.004 0.000 1.039 35 T CA 0.967 63.064 62.100 -0.004 0.000 1.153 35 T CB -0.365 68.501 68.868 -0.005 0.000 0.863 35 T HN -0.029 nan 8.240 nan 0.000 0.428 36 L N 1.460 122.680 121.223 -0.005 0.000 2.083 36 L HA -0.039 4.301 4.340 0.000 0.000 0.209 36 L C 2.960 179.827 176.870 -0.005 0.000 1.083 36 L CA 1.618 56.455 54.840 -0.005 0.000 0.752 36 L CB -1.596 40.460 42.059 -0.006 0.000 0.899 36 L HN 0.392 nan 8.230 nan 0.000 0.433 37 S N -0.042 115.655 115.700 -0.005 0.000 2.348 37 S HA -0.204 4.266 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 1.343 59.541 58.200 -0.004 0.000 1.010 37 S CB -0.108 63.090 63.200 -0.004 0.000 0.891 37 S HN 0.375 nan 8.310 nan 0.000 0.442 38 K N 1.356 121.754 120.400 -0.003 0.000 2.032 38 K HA -0.095 4.225 4.320 0.000 0.000 0.209 38 K C 2.228 178.827 176.600 -0.002 0.000 1.048 38 K CA 1.246 57.531 56.287 -0.003 0.000 0.927 38 K CB -0.155 32.343 32.500 -0.002 0.000 0.712 38 K HN 0.228 nan 8.250 nan 0.000 0.441 39 K N 0.747 121.145 120.400 -0.003 0.000 2.063 39 K HA -0.183 4.137 4.320 0.000 0.000 0.208 39 K C 2.095 178.693 176.600 -0.003 0.000 1.048 39 K CA 1.436 57.722 56.287 -0.003 0.000 0.928 39 K CB -0.128 32.370 32.500 -0.003 0.000 0.713 39 K HN 0.174 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 4.218 4.320 0.000 0.000 0.215 40 A C 2.232 179.815 177.584 -0.002 0.000 1.186 40 A CA 1.654 53.690 52.037 -0.003 0.000 0.616 40 A CB -0.672 18.326 19.000 -0.003 0.000 0.823 40 A HN 0.172 nan 8.150 nan 0.000 0.442 41 V N 0.379 120.291 119.914 -0.002 0.000 2.392 41 V HA -0.305 3.815 4.120 0.000 0.000 0.249 41 V C 2.739 178.832 176.094 -0.001 0.000 1.059 41 V CA 2.417 64.716 62.300 -0.002 0.000 1.051 41 V CB -0.885 30.937 31.823 -0.002 0.000 0.658 41 V HN 0.765 nan 8.190 nan 0.000 0.455 42 Q N 0.838 120.637 119.800 -0.002 0.000 1.975 42 Q HA -0.190 4.150 4.340 0.000 0.000 0.205 42 Q C 2.026 178.025 176.000 -0.001 0.000 0.990 42 Q CA 2.131 57.933 55.803 -0.001 0.000 0.845 42 Q CB -0.737 28.000 28.738 -0.002 0.000 0.913 42 Q HN 0.583 nan 8.270 nan 0.000 0.420 43 L N 0.201 121.423 121.223 -0.002 0.000 2.127 43 L HA -0.165 4.175 4.340 0.000 0.000 0.211 43 L C 2.449 179.318 176.870 -0.001 0.000 1.089 43 L CA 0.971 55.810 54.840 -0.001 0.000 0.757 43 L CB -0.872 41.186 42.059 -0.002 0.000 0.899 43 L HN 0.376 nan 8.230 nan 0.000 0.434 44 A N -0.904 121.915 122.820 -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 1.557 53.594 52.037 -0.001 0.000 0.635 44 A CB -0.300 18.699 19.000 -0.001 0.000 0.810 44 A HN 0.373 nan 8.150 nan 0.000 0.446 45 Q N -0.655 119.144 119.800 -0.001 0.000 2.349 45 Q HA -0.013 4.328 4.340 0.000 0.000 0.209 45 Q C 1.845 177.845 176.000 -0.001 0.000 0.920 45 Q CA 1.143 56.945 55.803 -0.001 0.000 0.901 45 Q CB -0.094 28.643 28.738 -0.001 0.000 1.021 45 Q HN 0.820 nan 8.270 nan 0.000 0.519 46 E N -0.511 119.688 120.200 -0.001 0.000 2.136 46 E HA -0.211 4.139 4.350 0.000 0.000 0.202 46 E C 0.471 177.070 176.600 -0.001 0.000 1.019 46 E CA 1.641 58.041 56.400 -0.001 0.000 0.819 46 E CB -0.069 29.630 29.700 -0.001 0.000 0.739 46 E HN 0.507 nan 8.360 nan 0.000 0.458 47 G N -0.239 108.561 108.800 -0.001 0.000 2.321 47 G HA2 -0.123 3.837 3.960 0.000 0.000 0.174 47 G HA3 -0.123 3.837 3.960 0.000 0.000 0.174 47 G C -0.299 174.601 174.900 -0.001 0.000 1.008 47 G CA -0.047 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 -0.376 120.024 120.400 -0.001 0.000 2.238 48 K HA 0.861 5.181 4.320 0.000 0.000 0.239 48 K C 0.878 177.478 176.600 -0.001 0.000 0.987 48 K CA -0.180 56.106 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 0.264 nan 8.250 nan 0.000 0.439 49 A N 0.776 123.595 122.820 -0.001 0.000 1.989 49 A HA -0.026 4.294 4.320 0.000 0.000 0.201 49 A C 1.829 179.413 177.584 -0.001 0.000 1.720 49 A CA 0.262 52.299 52.037 -0.001 0.000 0.956 49 A CB -0.467 18.533 19.000 -0.001 0.000 1.094 49 A HN 0.890 nan 8.150 nan 0.000 0.561 50 E N 1.592 121.791 120.200 -0.001 0.000 2.049 50 E HA -0.300 4.050 4.350 0.000 0.000 0.198 50 E C 1.579 178.179 176.600 -0.001 0.000 1.007 50 E CA 1.752 58.151 56.400 -0.001 0.000 0.809 50 E CB -0.685 29.015 29.700 -0.001 0.000 0.749 50 E HN 0.791 nan 8.360 nan 0.000 0.450 51 E N 1.076 121.275 120.200 -0.002 0.000 2.216 51 E HA -0.011 4.340 4.350 0.000 0.000 0.192 51 E C 2.213 178.812 176.600 -0.002 0.000 0.988 51 E CA 0.643 57.042 56.400 -0.002 0.000 0.834 51 E CB -0.122 29.577 29.700 -0.002 0.000 0.772 51 E HN 0.353 nan 8.360 nan 0.000 0.479 52 A N 2.437 125.256 122.820 -0.002 0.000 1.845 52 A HA -0.133 4.187 4.320 0.000 0.000 0.215 52 A C 2.325 179.907 177.584 -0.002 0.000 1.195 52 A CA 1.285 53.321 52.037 -0.002 0.000 0.616 52 A CB -0.858 18.141 19.000 -0.001 0.000 0.832 52 A HN 0.215 nan 8.150 nan 0.000 0.443 53 L N -0.568 120.654 121.223 -0.002 0.000 2.083 53 L HA -0.201 4.139 4.340 0.000 0.000 0.209 53 L C 2.588 179.457 176.870 -0.002 0.000 1.083 53 L CA 1.779 56.618 54.840 -0.002 0.000 0.752 53 L CB -0.463 41.595 42.059 -0.002 0.000 0.899 53 L HN 0.505 nan 8.230 nan 0.000 0.433 54 K N 0.829 121.227 120.400 -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 2.056 58.341 56.287 -0.002 0.000 0.946 54 K CB -0.199 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 1.567 122.135 120.570 -0.003 0.000 2.208 55 I HA -0.306 3.864 4.170 0.000 0.000 0.245 55 I C 2.520 178.635 176.117 -0.004 0.000 1.097 55 I CA 1.480 62.778 61.300 -0.003 0.000 1.363 55 I CB -0.432 37.566 38.000 -0.003 0.000 1.051 55 I HN 0.422 nan 8.210 nan 0.000 0.413 56 M N -0.082 119.516 119.600 -0.003 0.000 2.108 56 M HA -0.320 4.160 4.480 0.000 0.000 0.261 56 M C 2.461 178.758 176.300 -0.004 0.000 1.066 56 M CA 1.812 57.110 55.300 -0.003 0.000 1.107 56 M CB -0.116 32.483 32.600 -0.003 0.000 1.356 56 M HN 0.015 nan 8.290 nan 0.000 0.406 57 R N 0.723 121.221 120.500 -0.004 0.000 2.103 57 R HA -0.202 4.138 4.340 0.000 0.000 0.234 57 R C 2.313 178.610 176.300 -0.005 0.000 1.132 57 R CA 2.515 58.612 56.100 -0.004 0.000 0.925 57 R CB -0.708 29.590 30.300 -0.003 0.000 0.842 57 R HN 0.440 nan 8.270 nan 0.000 0.430 58 K N -0.076 120.321 120.400 -0.005 0.000 2.113 58 K HA -0.184 4.136 4.320 0.000 0.000 0.208 58 K C 1.889 178.484 176.600 -0.007 0.000 1.047 58 K CA 1.589 57.872 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 0.250 nan 8.250 nan 0.000 0.446 59 A N 1.749 124.565 122.820 -0.007 0.000 1.835 59 A HA -0.218 4.102 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 1.707 53.739 52.037 -0.008 0.000 0.615 59 A CB -0.901 18.096 19.000 -0.006 0.000 0.838 59 A HN 0.551 nan 8.150 nan 0.000 0.444 60 E N 0.300 120.496 120.200 -0.007 0.000 2.147 60 E HA -0.235 4.115 4.350 0.000 0.000 0.199 60 E C 2.186 178.780 176.600 -0.009 0.000 1.005 60 E CA 1.778 58.174 56.400 -0.007 0.000 0.810 60 E CB -0.270 29.427 29.700 -0.005 0.000 0.736 60 E HN 0.511 nan 8.360 nan 0.000 0.460 61 S N 0.101 115.796 115.700 -0.009 0.000 2.357 61 S HA -0.066 4.404 4.470 0.000 0.000 0.221 61 S C 2.240 176.831 174.600 -0.014 0.000 1.031 61 S CA 0.793 58.987 58.200 -0.010 0.000 0.982 61 S CB -0.375 62.819 63.200 -0.009 0.000 0.853 61 S HN 0.419 nan 8.310 nan 0.000 0.458 62 L N 1.003 122.217 121.223 -0.014 0.000 2.263 62 L HA -0.105 4.235 4.340 0.000 0.000 0.216 62 L C 2.015 178.872 176.870 -0.022 0.000 1.111 62 L CA 1.075 55.904 54.840 -0.017 0.000 0.773 62 L CB -0.307 41.743 42.059 -0.014 0.000 0.906 62 L HN 0.458 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 2.032 178.130 176.117 -0.032 0.000 1.068 63 I CA 1.326 62.612 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 1.078 121.462 120.400 -0.026 0.000 2.190 64 D HA -0.163 4.477 4.640 0.000 0.000 0.200 64 D C 2.105 178.381 176.300 -0.040 0.000 0.992 64 D CA 0.990 54.973 54.000 -0.029 0.000 0.854 64 D CB -0.201 40.589 40.800 -0.016 0.000 0.936 64 D HN 0.212 nan 8.370 nan 0.000 0.462 65 K N 0.918 121.297 120.400 -0.035 0.000 1.971 65 K HA -0.106 4.214 4.320 0.000 0.000 0.221 65 K C 2.124 178.690 176.600 -0.057 0.000 1.050 65 K CA 1.291 57.556 56.287 -0.037 0.000 0.967 65 K CB -0.910 31.573 32.500 -0.028 0.000 0.733 65 K HN 0.102 nan 8.250 nan 0.000 0.445 66 A N 1.272 124.055 122.820 -0.060 0.000 2.076 66 A HA -0.081 4.239 4.320 0.000 0.000 0.220 66 A C 2.312 179.813 177.584 -0.139 0.000 1.160 66 A CA 1.948 53.937 52.037 -0.080 0.000 0.653 66 A CB -0.539 18.423 19.000 -0.062 0.000 0.801 66 A HN 0.401 nan 8.150 nan 0.000 0.455 67 A N 0.235 122.971 122.820 -0.139 0.000 1.972 67 A HA -0.147 4.173 4.320 0.000 0.000 0.219 67 A C 2.041 179.431 177.584 -0.322 0.000 1.169 67 A CA 1.642 53.549 52.037 -0.217 0.000 0.635 67 A CB -0.384 18.550 19.000 -0.110 0.000 0.810 67 A HN 0.576 nan 8.150 nan 0.000 0.446 68 K N -0.161 120.138 120.400 -0.168 0.000 2.103 68 K HA -0.064 4.256 4.320 0.000 0.000 0.207 68 K C 1.461 177.979 176.600 -0.137 0.000 1.048 68 K CA 0.794 57.019 56.287 -0.104 0.000 0.930 68 K CB -0.394 32.078 32.500 -0.045 0.000 0.716 68 K HN 0.469 nan 8.250 nan 0.000 0.444 69 G N -0.003 108.690 108.800 -0.179 0.000 2.494 69 G HA2 0.025 3.985 3.960 0.000 0.000 0.270 69 G HA3 0.025 3.985 3.960 0.000 0.000 0.270 69 G C 0.538 175.322 174.900 -0.193 0.000 1.423 69 G CA -0.437 44.593 45.100 -0.118 0.000 1.055 69 G HN 0.043 nan 8.290 nan 0.000 0.536 70 S N -0.910 114.774 115.700 -0.027 0.000 2.528 70 S HA 0.016 4.486 4.470 0.000 0.000 0.219 70 S C 2.263 176.889 174.600 0.043 0.000 0.985 70 S CA 0.937 59.197 58.200 0.100 0.000 0.914 70 S CB -0.080 63.178 63.200 0.095 0.000 0.776 70 S HN 0.605 nan 8.310 nan 0.000 0.526 71 T N 2.627 117.150 114.554 -0.052 0.000 2.456 71 T HA -0.011 4.339 4.350 0.000 0.000 0.235 71 T C 0.824 175.498 174.700 -0.045 0.000 1.299 71 T CA 0.562 62.638 62.100 -0.041 0.000 1.429 71 T CB -0.440 68.394 68.868 -0.055 0.000 0.916 71 T HN 0.226 nan 8.240 nan 0.000 0.387 72 L N 1.689 122.855 121.223 -0.094 0.000 2.349 72 L HA 0.281 4.621 4.340 0.000 0.000 0.275 72 L C 0.082 176.863 176.870 -0.148 0.000 1.115 72 L CA -0.198 54.599 54.840 -0.071 0.000 0.820 72 L CB 0.501 42.522 42.059 -0.064 0.000 1.135 72 L HN 0.490 nan 8.230 nan 0.000 0.445 73 H N 3.422 122.491 119.070 -0.001 0.000 3.161 73 H HA 0.468 5.024 4.556 0.000 0.000 0.285 73 H C -0.501 174.826 175.328 -0.001 0.000 1.588 73 H CA -0.630 55.418 56.048 -0.001 0.000 1.218 73 H CB 1.415 31.177 29.762 -0.001 0.000 1.841 73 H HN 0.432 nan 8.280 nan 0.000 0.623 74 K N -0.041 120.487 120.400 0.214 0.000 1.970 74 K HA -0.211 4.109 4.320 0.000 0.000 0.407 74 K C 0.822 177.462 176.600 0.067 0.000 1.724 74 K CA 1.209 57.549 56.287 0.088 0.000 0.807 74 K CB -1.240 31.292 32.500 0.054 0.000 1.153 74 K HN 0.897 nan 8.250 nan 0.000 0.789 75 N N 0.932 119.656 118.700 0.039 0.000 2.521 75 N HA 0.019 4.759 4.740 0.000 0.000 0.188 75 N C 1.357 176.882 175.510 0.025 0.000 1.146 75 N CA 1.157 54.224 53.050 0.028 0.000 0.893 75 N CB -0.214 38.284 38.487 0.018 0.000 0.975 75 N HN 0.537 nan 8.380 nan 0.000 0.451 76 A N 1.124 123.963 122.820 0.032 0.000 1.940 76 A HA 0.061 4.381 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 1.709 53.761 52.037 0.025 0.000 0.631 76 A CB -0.853 18.166 19.000 0.032 0.000 0.814 76 A HN 0.448 nan 8.150 nan 0.000 0.446 77 A N -0.144 122.687 122.820 0.018 0.000 1.933 77 A HA 0.158 4.478 4.320 0.000 0.000 0.218 77 A C 2.490 180.077 177.584 0.005 0.000 1.175 77 A CA 2.013 54.054 52.037 0.005 0.000 0.628 77 A CB -0.961 18.040 19.000 0.001 0.000 0.814 77 A HN 1.048 nan 8.150 nan 0.000 0.444 78 A N -0.091 122.735 122.820 0.011 0.000 1.877 78 A HA -0.189 4.131 4.320 0.000 0.000 0.216 78 A C 2.222 179.809 177.584 0.006 0.000 1.186 78 A CA 1.605 53.647 52.037 0.008 0.000 0.620 78 A CB -0.518 18.488 19.000 0.010 0.000 0.822 78 A HN 0.558 nan 8.150 nan 0.000 0.443 79 R N -0.855 119.649 120.500 0.007 0.000 2.115 79 R HA -0.177 4.163 4.340 0.000 0.000 0.239 79 R C 2.473 178.775 176.300 0.003 0.000 1.133 79 R CA 1.740 57.843 56.100 0.005 0.000 0.935 79 R CB -0.413 29.891 30.300 0.006 0.000 0.853 79 R HN 0.393 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 1.708 57.808 56.100 -0.001 0.000 0.953 80 R CB -0.544 29.754 30.300 -0.004 0.000 0.860 80 R HN 0.370 nan 8.270 nan 0.000 0.438 81 K N 0.690 121.089 120.400 -0.001 0.000 1.973 81 K HA -0.111 4.209 4.320 0.000 0.000 0.212 81 K C 2.383 178.983 176.600 -0.000 0.000 1.047 81 K CA 1.885 58.171 56.287 -0.001 0.000 0.937 81 K CB -0.402 32.098 32.500 -0.001 0.000 0.721 81 K HN 0.263 nan 8.250 nan 0.000 0.440 82 S N 1.718 117.419 115.700 0.001 0.000 2.369 82 S HA -0.255 4.215 4.470 0.000 0.000 0.225 82 S C 2.075 176.676 174.600 0.001 0.000 1.043 82 S CA 1.475 59.676 58.200 0.001 0.000 1.074 82 S CB -0.594 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 0.514 121.015 120.500 0.001 0.000 2.148 83 R HA 0.137 4.477 4.340 0.000 0.000 0.227 83 R C 2.436 178.736 176.300 -0.000 0.000 1.103 83 R CA 0.952 57.052 56.100 0.001 0.000 0.983 83 R CB -0.526 29.774 30.300 0.001 0.000 0.874 83 R HN 0.389 nan 8.270 nan 0.000 0.451 84 L N 1.555 122.778 121.223 -0.001 0.000 1.973 84 L HA -0.152 4.188 4.340 0.000 0.000 0.208 84 L C 2.346 179.216 176.870 -0.001 0.000 1.073 84 L CA 1.990 56.829 54.840 -0.001 0.000 0.746 84 L CB -0.669 41.388 42.059 -0.002 0.000 0.891 84 L HN 0.224 nan 8.230 nan 0.000 0.433 85 M N -1.000 118.599 119.600 -0.001 0.000 2.213 85 M HA -0.197 4.283 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 1.826 57.126 55.300 -0.001 0.000 1.105 85 M CB -0.865 31.735 32.600 -0.001 0.000 1.385 85 M HN 0.156 nan 8.290 nan 0.000 0.417 86 R N 1.124 121.624 120.500 -0.000 0.000 2.091 86 R HA -0.188 4.152 4.340 0.000 0.000 0.238 86 R C 2.142 178.442 176.300 -0.000 0.000 1.136 86 R CA 2.114 58.214 56.100 0.000 0.000 0.959 86 R CB -0.192 30.108 30.300 0.000 0.000 0.856 86 R HN 0.314 nan 8.270 nan 0.000 0.437 87 K N 0.092 120.492 120.400 -0.000 0.000 2.025 87 K HA -0.054 4.266 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 1.535 57.822 56.287 -0.000 0.000 0.933 87 K CB -0.285 32.215 32.500 -0.000 0.000 0.714 87 K HN 0.073 nan 8.250 nan 0.000 0.438 88 V N 0.896 120.810 119.914 -0.001 0.000 2.332 88 V HA -0.256 3.864 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 2.147 64.446 62.300 -0.001 0.000 1.038 88 V CB -0.489 31.334 31.823 -0.001 0.000 0.651 88 V HN 0.359 nan 8.190 nan 0.000 0.450 89 R N -0.430 120.070 120.500 -0.000 0.000 2.081 89 R HA -0.191 4.149 4.340 0.000 0.000 0.235 89 R C 2.386 178.686 176.300 -0.000 0.000 1.131 89 R CA 1.765 57.865 56.100 -0.000 0.000 0.960 89 R CB -0.159 30.140 30.300 -0.000 0.000 0.856 89 R HN 0.595 nan 8.270 nan 0.000 0.436 90 Q N -0.114 119.686 119.800 -0.000 0.000 2.297 90 Q HA -0.065 4.275 4.340 0.000 0.000 0.204 90 Q C 2.086 178.086 176.000 -0.000 0.000 0.962 90 Q CA 0.805 56.608 55.803 -0.000 0.000 0.879 90 Q CB 0.171 28.909 28.738 -0.000 0.000 0.947 90 Q HN 0.401 nan 8.270 nan 0.000 0.462 91 L N 0.038 121.261 121.223 -0.000 0.000 2.156 91 L HA -0.111 4.229 4.340 0.000 0.000 0.208 91 L C 1.910 178.780 176.870 -0.000 0.000 1.095 91 L CA 0.734 55.574 54.840 -0.000 0.000 0.770 91 L CB -0.109 41.950 42.059 -0.001 0.000 0.914 91 L HN 0.264 nan 8.230 nan 0.000 0.439 92 L N -0.451 120.771 121.223 -0.000 0.000 2.492 92 L HA -0.079 4.261 4.340 0.000 0.000 0.223 92 L C 2.443 179.313 176.870 -0.000 0.000 1.132 92 L CA 0.276 55.116 54.840 -0.000 0.000 0.850 92 L CB -0.380 41.679 42.059 -0.001 0.000 0.966 92 L HN 0.268 nan 8.230 nan 0.000 0.454 93 E N 1.899 122.098 120.200 -0.000 0.000 2.409 93 E HA -0.138 4.212 4.350 0.000 0.000 0.198 93 E C 1.265 177.865 176.600 -0.000 0.000 1.024 93 E CA 0.614 57.014 56.400 -0.000 0.000 0.861 93 E CB 0.227 29.926 29.700 -0.000 0.000 0.788 93 E HN 0.379 nan 8.360 nan 0.000 0.521 94 A N 0.542 123.362 122.820 -0.000 0.000 2.810 94 A HA 0.408 4.728 4.320 0.000 0.000 0.247 94 A C 1.148 178.731 177.584 -0.000 0.000 1.576 94 A CA 0.852 52.889 52.037 -0.000 0.000 1.294 94 A CB -1.089 17.911 19.000 -0.000 0.000 0.976 94 A HN 0.430 nan 8.150 nan 0.000 0.631 95 A N -1.696 121.124 122.820 -0.000 0.000 3.153 95 A HA -0.190 4.130 4.320 0.000 0.000 0.265 95 A C 2.087 179.671 177.584 -0.000 0.000 1.212 95 A CA 1.764 53.801 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 1.761 nan 8.150 nan 0.000 0.873 96 G N -0.530 108.269 108.800 -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 2.056 47.156 45.100 -0.000 0.000 0.771 96 G HN 2.642 nan 8.290 nan 0.000 0.551 97 A N -0.574 122.246 122.820 -0.000 0.000 1.563 97 A HA 0.073 4.393 4.320 0.000 0.000 0.268 97 A C -2.028 175.555 177.584 -0.000 0.000 1.078 97 A CA 0.211 52.247 52.037 -0.000 0.000 0.560 97 A CB -1.481 17.519 19.000 -0.000 0.000 1.588 97 A HN 0.303 nan 8.150 nan 0.000 0.222 98 P HA 0.112 nan 4.420 nan 0.000 0.237 98 P C 1.225 178.525 177.300 -0.001 0.000 1.149 98 P CA 0.291 63.391 63.100 -0.001 0.000 1.254 98 P CB 0.016 31.716 31.700 -0.000 0.000 1.382 99 L N 1.998 123.220 121.223 -0.001 0.000 1.970 99 L HA -0.131 4.209 4.340 0.000 0.000 0.212 99 L C 1.066 177.935 176.870 -0.001 0.000 1.071 99 L CA 1.343 56.182 54.840 -0.001 0.000 0.751 99 L CB -0.341 41.718 42.059 -0.001 0.000 0.889 99 L HN 0.226 nan 8.230 nan 0.000 0.432 100 I N -0.080 120.490 120.570 -0.001 0.000 2.336 100 I HA 0.213 4.383 4.170 0.000 0.000 0.292 100 I C 0.761 176.878 176.117 -0.001 0.000 0.991 100 I CA -0.214 61.086 61.300 -0.001 0.000 1.227 100 I CB 1.242 39.242 38.000 -0.001 0.000 1.366 100 I HN -0.095 nan 8.210 nan 0.000 0.466 101 G N 5.340 114.139 108.800 -0.001 0.000 2.428 101 G HA2 0.380 4.340 3.960 0.000 0.000 0.290 101 G HA3 0.380 4.340 3.960 0.000 0.000 0.290 101 G C 0.599 175.499 174.900 -0.001 0.000 0.996 101 G CA 0.106 45.206 45.100 -0.001 0.000 1.406 101 G HN 0.835 nan 8.290 nan 0.000 0.445 102 G N 1.921 110.720 108.800 -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 1.332 176.231 174.900 -0.001 0.000 1.602 102 G CA 0.236 45.335 45.100 -0.001 0.000 1.067 102 G HN 0.729 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 0.344 4.304 3.960 0.000 0.000 0.208 103 G HA3 0.344 4.304 3.960 0.000 0.000 0.208 103 G C 0.379 175.279 174.900 -0.001 0.000 1.169 103 G CA -0.098 45.001 45.100 -0.001 0.000 0.788 103 G HN 0.230 nan 8.290 nan 0.000 0.533 104 L N 0.730 121.953 121.223 -0.001 0.000 2.334 104 L HA 0.481 4.821 4.340 0.000 0.000 0.272 104 L C 0.153 177.023 176.870 -0.000 0.000 1.020 104 L CA -0.890 53.950 54.840 -0.000 0.000 0.812 104 L CB 2.244 44.302 42.059 -0.000 0.000 1.264 104 L HN 0.042 nan 8.230 nan 0.000 0.439 105 S N 0.966 116.666 115.700 -0.000 0.000 2.505 105 S HA 0.640 5.110 4.470 0.000 0.000 0.280 105 S C 0.110 174.710 174.600 0.000 0.000 1.197 105 S CA -0.797 57.403 58.200 0.000 0.000 1.138 105 S CB 1.058 64.258 63.200 0.000 0.000 1.010 105 S HN 0.720 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