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 2pek_1_E DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQALSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLTQV 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.799 175.800 -0.001 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 4 K N 1.088 121.488 120.400 -0.000 0.000 2.044 4 K HA 0.246 4.566 4.320 -0.000 0.000 0.204 4 K C 2.281 178.882 176.600 0.001 0.000 1.049 4 K CA 2.666 58.953 56.287 0.001 0.000 0.945 4 K CB -1.592 30.909 32.500 0.002 0.000 0.724 4 K HN 1.529 nan 8.250 nan 0.000 0.440 5 K N 0.781 121.181 120.400 0.000 0.000 2.089 5 K HA -0.067 4.253 4.320 -0.000 0.000 0.210 5 K C 2.449 179.048 176.600 -0.001 0.000 1.048 5 K CA 1.927 58.214 56.287 0.000 0.000 0.926 5 K CB -1.337 31.163 32.500 -0.000 0.000 0.714 5 K HN 0.275 nan 8.250 nan 0.000 0.448 6 V N 0.662 120.574 119.914 -0.002 0.000 2.307 6 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 6 V C 2.942 179.034 176.094 -0.003 0.000 1.045 6 V CA 1.722 64.019 62.300 -0.004 0.000 1.024 6 V CB -0.812 31.007 31.823 -0.007 0.000 0.651 6 V HN 0.692 nan 8.190 nan 0.000 0.449 7 A N 0.308 123.127 122.820 -0.002 0.000 1.986 7 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 7 A C 2.417 180.002 177.584 0.002 0.000 1.171 7 A CA 2.743 54.780 52.037 -0.000 0.000 0.640 7 A CB -0.695 18.306 19.000 0.002 0.000 0.811 7 A HN 0.568 nan 8.150 nan 0.000 0.451 8 K N 0.155 120.557 120.400 0.003 0.000 1.973 8 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 8 K C 1.779 178.382 176.600 0.005 0.000 1.047 8 K CA 1.774 58.064 56.287 0.005 0.000 0.937 8 K CB -1.122 31.381 32.500 0.005 0.000 0.721 8 K HN 0.728 nan 8.250 nan 0.000 0.440 9 E N 0.237 120.438 120.200 0.003 0.000 2.130 9 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 9 E C 2.337 178.938 176.600 0.000 0.000 0.998 9 E CA 1.751 58.152 56.400 0.002 0.000 0.806 9 E CB -0.396 29.303 29.700 -0.002 0.000 0.738 9 E HN 0.648 nan 8.360 nan 0.000 0.459 10 T N 0.896 115.448 114.554 -0.003 0.000 2.746 10 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 10 T C 2.060 176.761 174.700 0.002 0.000 1.039 10 T CA 1.267 63.364 62.100 -0.006 0.000 1.142 10 T CB -0.237 68.626 68.868 -0.009 0.000 0.866 10 T HN 0.282 nan 8.240 nan 0.000 0.444 11 A N 1.036 123.861 122.820 0.008 0.000 1.930 11 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 11 A C 2.282 179.880 177.584 0.024 0.000 1.175 11 A CA 1.009 53.056 52.037 0.017 0.000 0.627 11 A CB -0.766 18.243 19.000 0.015 0.000 0.815 11 A HN 0.504 nan 8.150 nan 0.000 0.443 12 I N -0.629 119.953 120.570 0.020 0.000 2.099 12 I HA -0.274 3.896 4.170 -0.000 0.000 0.239 12 I C 2.669 178.806 176.117 0.032 0.000 1.066 12 I CA 1.883 63.198 61.300 0.025 0.000 1.324 12 I CB -1.001 37.011 38.000 0.019 0.000 1.037 12 I HN 0.239 nan 8.210 nan 0.000 0.401 13 T N 1.217 115.785 114.554 0.024 0.000 2.592 13 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 13 T C 1.851 176.589 174.700 0.063 0.000 1.060 13 T CA 1.926 64.042 62.100 0.028 0.000 1.167 13 T CB -0.481 68.386 68.868 -0.001 0.000 0.863 13 T HN 0.134 nan 8.240 nan 0.000 0.431 14 L N 1.009 122.264 121.223 0.053 0.000 2.131 14 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 14 L C 2.562 179.515 176.870 0.138 0.000 1.092 14 L CA 1.662 56.558 54.840 0.093 0.000 0.759 14 L CB -0.760 41.330 42.059 0.051 0.000 0.903 14 L HN 0.333 nan 8.230 nan 0.000 0.435 15 Q N -1.448 118.406 119.800 0.090 0.000 1.967 15 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 15 Q C 2.365 178.416 176.000 0.084 0.000 0.985 15 Q CA 2.151 57.999 55.803 0.076 0.000 0.839 15 Q CB -0.286 28.483 28.738 0.052 0.000 0.906 15 Q HN 0.496 nan 8.270 nan 0.000 0.423 16 S N -0.653 115.093 115.700 0.077 0.000 2.380 16 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 16 S C 1.787 176.441 174.600 0.091 0.000 1.043 16 S CA 1.735 59.972 58.200 0.062 0.000 1.038 16 S CB -0.619 62.609 63.200 0.047 0.000 0.872 16 S HN 0.608 nan 8.310 nan 0.000 0.456 17 Y N 1.403 121.719 120.300 0.027 0.000 2.145 17 Y HA -0.018 4.532 4.550 -0.000 0.000 0.286 17 Y C 1.962 177.948 175.900 0.145 0.000 1.145 17 Y CA 1.782 59.921 58.100 0.065 0.000 1.148 17 Y CB -0.406 38.074 38.460 0.033 0.000 0.981 17 Y HN 0.248 nan 8.280 nan 0.000 0.507 18 L N -0.725 120.580 121.223 0.137 0.000 2.275 18 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 18 L C 2.220 179.073 176.870 -0.028 0.000 1.119 18 L CA 1.457 56.322 54.840 0.042 0.000 0.790 18 L CB -0.645 41.473 42.059 0.099 0.000 0.919 18 L HN 0.253 nan 8.230 nan 0.000 0.443 19 T N -1.102 113.450 114.554 -0.003 0.000 2.701 19 T HA -0.275 4.075 4.350 -0.000 0.000 0.263 19 T C 1.682 176.340 174.700 -0.070 0.000 1.040 19 T CA 1.689 63.778 62.100 -0.020 0.000 1.147 19 T CB -0.489 68.375 68.868 -0.006 0.000 0.865 19 T HN 0.399 nan 8.240 nan 0.000 0.426 20 Y N 2.000 122.172 120.300 -0.214 0.000 2.151 20 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 20 Y C 2.639 178.396 175.900 -0.239 0.000 1.166 20 Y CA 1.904 59.852 58.100 -0.252 0.000 1.163 20 Y CB -0.471 37.808 38.460 -0.301 0.000 0.974 20 Y HN 0.102 nan 8.280 nan 0.000 0.511 21 Q N 0.582 120.066 119.800 -0.526 0.000 2.167 21 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 21 Q C 2.300 178.097 176.000 -0.340 0.000 0.970 21 Q CA 1.662 57.135 55.803 -0.550 0.000 0.855 21 Q CB -0.504 28.040 28.738 -0.324 0.000 0.911 21 Q HN 0.619 nan 8.270 nan 0.000 0.438 22 A N -0.793 121.897 122.820 -0.216 0.000 1.855 22 A HA -0.109 4.210 4.320 -0.000 0.000 0.215 22 A C 2.197 179.703 177.584 -0.130 0.000 1.191 22 A CA 1.507 53.467 52.037 -0.128 0.000 0.613 22 A CB -0.891 18.070 19.000 -0.066 0.000 0.829 22 A HN 0.242 nan 8.150 nan 0.000 0.442 23 V N 0.297 120.130 119.914 -0.136 0.000 2.324 23 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 23 V C 3.277 179.287 176.094 -0.140 0.000 1.060 23 V CA 2.760 65.011 62.300 -0.082 0.000 1.042 23 V CB -1.818 29.987 31.823 -0.030 0.000 0.650 23 V HN 0.767 nan 8.190 nan 0.000 0.450 24 R N 0.116 120.431 120.500 -0.307 0.000 2.082 24 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 24 R C 2.423 178.627 176.300 -0.161 0.000 1.136 24 R CA 2.578 58.502 56.100 -0.293 0.000 0.935 24 R CB -1.781 28.215 30.300 -0.505 0.000 0.842 24 R HN 0.661 nan 8.270 nan 0.000 0.430 25 L N 0.684 121.815 121.223 -0.154 0.000 2.129 25 L HA 0.021 4.361 4.340 -0.000 0.000 0.212 25 L C 2.737 179.575 176.870 -0.054 0.000 1.087 25 L CA 2.453 57.241 54.840 -0.087 0.000 0.757 25 L CB -1.206 40.807 42.059 -0.077 0.000 0.896 25 L HN 0.558 nan 8.230 nan 0.000 0.434 26 I N 0.696 121.236 120.570 -0.050 0.000 2.133 26 I HA -0.203 3.967 4.170 -0.000 0.000 0.238 26 I C 3.249 179.363 176.117 -0.004 0.000 1.074 26 I CA 1.777 63.066 61.300 -0.017 0.000 1.342 26 I CB -1.506 36.495 38.000 0.002 0.000 1.053 26 I HN 0.482 nan 8.210 nan 0.000 0.404 27 S N 0.733 116.431 115.700 -0.004 0.000 2.402 27 S HA -0.299 4.171 4.470 -0.000 0.000 0.233 27 S C 2.223 176.826 174.600 0.006 0.000 1.030 27 S CA 2.673 60.881 58.200 0.014 0.000 1.003 27 S CB -0.831 62.376 63.200 0.013 0.000 0.813 27 S HN 0.548 nan 8.310 nan 0.000 0.477 28 Q N 0.224 120.017 119.800 -0.012 0.000 1.993 28 Q HA 0.270 4.610 4.340 -0.000 0.000 0.202 28 Q C 2.663 178.662 176.000 -0.001 0.000 0.984 28 Q CA 2.384 58.182 55.803 -0.008 0.000 0.837 28 Q CB -1.451 27.276 28.738 -0.018 0.000 0.902 28 Q HN 1.165 nan 8.270 nan 0.000 0.423 29 A N 0.395 123.213 122.820 -0.003 0.000 1.933 29 A HA 0.214 4.534 4.320 -0.000 0.000 0.218 29 A C 2.673 180.261 177.584 0.006 0.000 1.175 29 A CA 2.759 54.796 52.037 -0.000 0.000 0.628 29 A CB -1.059 17.938 19.000 -0.004 0.000 0.814 29 A HN 1.431 nan 8.150 nan 0.000 0.444 30 L N -1.146 120.084 121.223 0.012 0.000 2.201 30 L HA 0.147 4.487 4.340 -0.000 0.000 0.212 30 L C 2.899 179.783 176.870 0.024 0.000 1.105 30 L CA 2.776 57.628 54.840 0.021 0.000 0.775 30 L CB -2.214 39.866 42.059 0.035 0.000 0.913 30 L HN 0.702 nan 8.230 nan 0.000 0.440 31 S N 0.062 115.775 115.700 0.022 0.000 2.383 31 S HA 0.038 4.508 4.470 -0.000 0.000 0.227 31 S C 2.086 176.696 174.600 0.016 0.000 1.026 31 S CA 1.729 59.942 58.200 0.022 0.000 0.981 31 S CB -0.443 62.769 63.200 0.019 0.000 0.818 31 S HN 1.006 nan 8.310 nan 0.000 0.472 32 E N -0.017 120.189 120.200 0.011 0.000 2.489 32 E HA 0.449 4.799 4.350 -0.000 0.000 0.193 32 E C 1.492 178.096 176.600 0.006 0.000 1.057 32 E CA 1.224 57.629 56.400 0.008 0.000 0.866 32 E CB -1.345 28.359 29.700 0.006 0.000 0.916 32 E HN 0.809 nan 8.360 nan 0.000 0.500 33 T N -1.369 113.189 114.554 0.007 0.000 3.393 33 T HA 0.438 4.788 4.350 -0.000 0.000 0.231 33 T C 1.419 176.121 174.700 0.004 0.000 0.983 33 T CA 0.981 63.083 62.100 0.004 0.000 1.272 33 T CB 0.078 68.946 68.868 0.001 0.000 1.214 33 T HN 0.704 nan 8.240 nan 0.000 0.368 34 N N 2.417 121.121 118.700 0.007 0.000 2.844 34 N HA 0.569 5.309 4.740 -0.000 0.000 0.268 34 N C -2.104 173.419 175.510 0.022 0.000 1.574 34 N CA -1.254 51.801 53.050 0.008 0.000 0.838 34 N CB 0.604 39.089 38.487 -0.004 0.000 1.177 34 N HN 0.188 nan 8.380 nan 0.000 0.495 35 P HA -0.148 nan 4.420 nan 0.000 0.219 35 P C 1.867 179.199 177.300 0.054 0.000 1.144 35 P CA 1.856 64.979 63.100 0.037 0.000 0.806 35 P CB 0.186 31.904 31.700 0.029 0.000 0.771 36 G N -0.588 108.241 108.800 0.049 0.000 2.414 36 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.215 36 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.215 36 G C 1.907 176.873 174.900 0.110 0.000 1.188 36 G CA 1.518 46.659 45.100 0.068 0.000 0.783 36 G HN 0.352 nan 8.290 nan 0.000 0.537 37 Q N 0.464 120.309 119.800 0.076 0.000 2.077 37 Q HA 0.013 4.353 4.340 -0.000 0.000 0.206 37 Q C 2.888 179.000 176.000 0.186 0.000 0.989 37 Q CA 2.927 58.791 55.803 0.102 0.000 0.853 37 Q CB -1.182 27.569 28.738 0.022 0.000 0.907 37 Q HN 0.852 nan 8.270 nan 0.000 0.418 38 A N 0.702 123.595 122.820 0.121 0.000 1.873 38 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 38 A C 2.637 180.300 177.584 0.131 0.000 1.193 38 A CA 3.460 55.565 52.037 0.113 0.000 0.629 38 A CB -1.284 17.757 19.000 0.069 0.000 0.826 38 A HN 1.496 nan 8.150 nan 0.000 0.447 39 I N -2.630 118.015 120.570 0.126 0.000 2.264 39 I HA -0.195 3.974 4.170 -0.000 0.000 0.248 39 I C 2.453 178.662 176.117 0.153 0.000 1.111 39 I CA 2.378 63.748 61.300 0.116 0.000 1.382 39 I CB -1.822 36.238 38.000 0.101 0.000 1.060 39 I HN 0.767 nan 8.210 nan 0.000 0.418 40 W N 0.919 122.242 121.300 0.039 0.000 2.358 40 W HA -0.057 4.603 4.660 -0.000 0.000 0.303 40 W C 2.519 179.096 176.519 0.096 0.000 1.208 40 W CA 3.289 60.665 57.345 0.052 0.000 1.274 40 W CB -0.110 29.358 29.460 0.013 0.000 1.138 40 W HN 0.493 nan 8.180 nan 0.000 0.515 41 L N 0.558 121.926 121.223 0.241 0.000 2.012 41 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 41 L C 2.281 179.182 176.870 0.052 0.000 1.073 41 L CA 2.755 57.688 54.840 0.155 0.000 0.748 41 L CB -2.158 40.024 42.059 0.205 0.000 0.891 41 L HN 0.300 nan 8.230 nan 0.000 0.431 42 G N -0.988 107.836 108.800 0.040 0.000 2.422 42 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.218 42 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.218 42 G C 1.636 176.510 174.900 -0.043 0.000 1.146 42 G CA 1.964 47.074 45.100 0.017 0.000 0.769 42 G HN 0.870 nan 8.290 nan 0.000 0.547 43 E N 0.260 120.395 120.200 -0.108 0.000 2.153 43 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 43 E C 2.030 178.492 176.600 -0.231 0.000 0.988 43 E CA 1.178 57.475 56.400 -0.171 0.000 0.811 43 E CB -0.574 28.998 29.700 -0.214 0.000 0.746 43 E HN 0.489 nan 8.360 nan 0.000 0.466 44 F N 1.015 120.654 119.950 -0.518 0.000 2.335 44 F HA 0.047 4.574 4.527 -0.000 0.000 0.296 44 F C 2.614 178.341 175.800 -0.122 0.000 1.091 44 F CA 1.467 59.176 58.000 -0.486 0.000 1.399 44 F CB 0.084 38.531 39.000 -0.922 0.000 1.067 44 F HN 0.161 nan 8.300 nan 0.000 0.520 45 S N 0.420 116.111 115.700 -0.015 0.000 2.368 45 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 45 S C 2.341 176.916 174.600 -0.041 0.000 1.029 45 S CA 1.599 59.841 58.200 0.070 0.000 0.988 45 S CB -0.697 62.578 63.200 0.125 0.000 0.838 45 S HN 0.487 nan 8.310 nan 0.000 0.462 46 K N 1.430 121.782 120.400 -0.080 0.000 2.097 46 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 46 K C 2.321 178.818 176.600 -0.172 0.000 1.049 46 K CA 1.779 58.007 56.287 -0.099 0.000 0.933 46 K CB -1.606 30.845 32.500 -0.082 0.000 0.717 46 K HN 0.520 nan 8.250 nan 0.000 0.442 47 R N 0.657 121.001 120.500 -0.261 0.000 2.115 47 R HA 0.065 4.405 4.340 -0.000 0.000 0.226 47 R C 0.641 176.540 176.300 -0.668 0.000 1.100 47 R CA 1.573 57.423 56.100 -0.417 0.000 0.980 47 R CB -0.553 29.514 30.300 -0.387 0.000 0.875 47 R HN 0.842 nan 8.270 nan 0.000 0.445 48 H N -0.952 117.857 119.070 -0.435 0.000 2.679 48 H HA 0.407 4.962 4.556 -0.000 0.000 0.360 48 H C -2.637 172.679 175.328 -0.021 0.000 1.105 48 H CA -2.158 53.709 56.048 -0.302 0.000 1.196 48 H CB 2.674 32.066 29.762 -0.617 0.000 1.636 48 H HN 0.075 nan 8.280 nan 0.000 0.531 49 P HA 0.080 nan 4.420 nan 0.000 0.279 49 P C 1.173 178.509 177.300 0.059 0.000 1.318 49 P CA 0.037 63.179 63.100 0.071 0.000 0.819 49 P CB -0.058 31.658 31.700 0.028 0.000 0.927 50 I N 2.555 123.053 120.570 -0.121 0.000 2.623 50 I HA -0.249 3.921 4.170 -0.000 0.000 0.261 50 I C 2.482 178.454 176.117 -0.241 0.000 1.204 50 I CA 2.572 63.574 61.300 -0.498 0.000 1.444 50 I CB -2.209 35.541 38.000 -0.417 0.000 1.094 50 I HN 0.431 nan 8.210 nan 0.000 0.451 51 Q N 0.503 120.236 119.800 -0.112 0.000 2.224 51 Q HA 0.102 4.442 4.340 -0.000 0.000 0.203 51 Q C 1.586 177.571 176.000 -0.025 0.000 0.970 51 Q CA 1.485 57.248 55.803 -0.066 0.000 0.865 51 Q CB -1.171 27.535 28.738 -0.053 0.000 0.922 51 Q HN 1.446 nan 8.270 nan 0.000 0.445 52 E N 0.299 120.502 120.200 0.004 0.000 2.282 52 E HA 0.635 4.985 4.350 -0.000 0.000 0.247 52 E C 1.482 178.127 176.600 0.076 0.000 1.113 52 E CA 0.505 56.932 56.400 0.045 0.000 1.095 52 E CB -0.827 28.914 29.700 0.067 0.000 1.328 52 E HN 0.783 nan 8.360 nan 0.000 0.463 53 S N 1.138 116.862 115.700 0.039 0.000 2.378 53 S HA -0.304 4.166 4.470 -0.000 0.000 0.229 53 S C 1.796 176.486 174.600 0.150 0.000 1.052 53 S CA 2.038 60.269 58.200 0.052 0.000 1.084 53 S CB -0.203 63.017 63.200 0.034 0.000 0.950 53 S HN 0.592 nan 8.310 nan 0.000 0.440 54 D N 0.833 121.301 120.400 0.114 0.000 2.081 54 D HA -0.042 4.598 4.640 -0.000 0.000 0.194 54 D C 2.483 178.863 176.300 0.133 0.000 0.986 54 D CA 1.913 55.980 54.000 0.112 0.000 0.837 54 D CB -1.024 39.821 40.800 0.075 0.000 0.985 54 D HN 0.470 nan 8.370 nan 0.000 0.448 55 L N 0.379 121.675 121.223 0.121 0.000 2.189 55 L HA -0.192 4.148 4.340 -0.000 0.000 0.214 55 L C 2.484 179.438 176.870 0.139 0.000 1.097 55 L CA 2.186 57.094 54.840 0.114 0.000 0.764 55 L CB -2.024 40.097 42.059 0.104 0.000 0.900 55 L HN 0.239 nan 8.230 nan 0.000 0.436 56 Y N -0.740 119.589 120.300 0.049 0.000 2.184 56 Y HA -0.086 4.464 4.550 -0.000 0.000 0.290 56 Y C 2.259 178.224 175.900 0.108 0.000 1.129 56 Y CA 1.887 60.019 58.100 0.054 0.000 1.144 56 Y CB -0.020 38.488 38.460 0.080 0.000 0.995 56 Y HN 0.281 nan 8.280 nan 0.000 0.513 57 L N 0.452 121.851 121.223 0.294 0.000 2.056 57 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 57 L C 2.564 179.457 176.870 0.040 0.000 1.078 57 L CA 1.779 56.716 54.840 0.162 0.000 0.749 57 L CB -0.634 41.545 42.059 0.201 0.000 0.901 57 L HN 0.340 nan 8.230 nan 0.000 0.433 58 E N 0.447 120.677 120.200 0.051 0.000 2.048 58 E HA -0.335 4.015 4.350 -0.000 0.000 0.202 58 E C 2.180 178.775 176.600 -0.008 0.000 1.021 58 E CA 1.740 58.153 56.400 0.022 0.000 0.825 58 E CB -0.107 29.616 29.700 0.037 0.000 0.756 58 E HN 0.452 nan 8.360 nan 0.000 0.454 59 A N 1.055 123.858 122.820 -0.029 0.000 1.883 59 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 59 A C 2.296 179.860 177.584 -0.034 0.000 1.186 59 A CA 1.980 53.984 52.037 -0.054 0.000 0.624 59 A CB -0.718 18.108 19.000 -0.290 0.000 0.822 59 A HN 0.533 nan 8.150 nan 0.000 0.444 60 M N -1.922 117.609 119.600 -0.115 0.000 2.213 60 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 60 M C 2.151 178.314 176.300 -0.229 0.000 1.062 60 M CA 2.013 57.053 55.300 -0.432 0.000 1.105 60 M CB -0.167 32.119 32.600 -0.523 0.000 1.385 60 M HN 0.483 nan 8.290 nan 0.000 0.417 61 M N 0.963 120.491 119.600 -0.119 0.000 2.115 61 M HA -0.239 4.241 4.480 -0.000 0.000 0.258 61 M C 1.753 178.002 176.300 -0.085 0.000 1.071 61 M CA 2.080 57.330 55.300 -0.084 0.000 1.100 61 M CB -0.801 31.774 32.600 -0.042 0.000 1.292 61 M HN 0.333 nan 8.290 nan 0.000 0.415 62 L N -0.765 120.426 121.223 -0.053 0.000 2.123 62 L HA -0.338 4.001 4.340 -0.000 0.000 0.217 62 L C 2.099 178.941 176.870 -0.047 0.000 1.081 62 L CA 1.896 56.718 54.840 -0.030 0.000 0.772 62 L CB -0.901 41.162 42.059 0.008 0.000 0.890 62 L HN 0.469 nan 8.230 nan 0.000 0.437 63 E N -0.894 119.262 120.200 -0.073 0.000 2.067 63 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 63 E C 0.675 177.116 176.600 -0.266 0.000 0.950 63 E CA 0.161 56.497 56.400 -0.107 0.000 0.872 63 E CB 0.147 29.873 29.700 0.044 0.000 0.877 63 E HN 0.165 nan 8.360 nan 0.000 0.470 64 N N 0.213 118.678 118.700 -0.392 0.000 2.621 64 N HA 0.127 4.867 4.740 -0.000 0.000 0.237 64 N C 0.046 175.400 175.510 -0.260 0.000 0.997 64 N CA 0.133 52.913 53.050 -0.450 0.000 0.918 64 N CB 1.065 39.058 38.487 -0.824 0.000 1.122 64 N HN 0.099 nan 8.380 nan 0.000 0.510 65 K N 1.969 122.257 120.400 -0.186 0.000 2.076 65 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 65 K C 1.864 178.403 176.600 -0.103 0.000 1.051 65 K CA 1.714 57.928 56.287 -0.121 0.000 0.949 65 K CB -1.587 30.857 32.500 -0.093 0.000 0.726 65 K HN 0.653 nan 8.250 nan 0.000 0.443 66 E N 0.479 120.611 120.200 -0.114 0.000 2.284 66 E HA -0.070 4.280 4.350 -0.000 0.000 0.200 66 E C 1.933 178.487 176.600 -0.077 0.000 1.008 66 E CA 1.697 58.043 56.400 -0.091 0.000 0.829 66 E CB -0.594 29.046 29.700 -0.099 0.000 0.744 66 E HN 0.471 nan 8.360 nan 0.000 0.491 67 L N -0.774 120.395 121.223 -0.090 0.000 2.269 67 L HA 0.119 4.459 4.340 -0.000 0.000 0.200 67 L C 2.643 179.500 176.870 -0.022 0.000 1.069 67 L CA 0.969 55.778 54.840 -0.052 0.000 0.804 67 L CB 0.115 42.143 42.059 -0.051 0.000 0.987 67 L HN 0.191 nan 8.230 nan 0.000 0.468 68 V N 0.356 120.249 119.914 -0.034 0.000 2.317 68 V HA -0.374 3.746 4.120 -0.000 0.000 0.251 68 V C 2.584 178.679 176.094 0.002 0.000 1.065 68 V CA 2.343 64.639 62.300 -0.006 0.000 1.049 68 V CB -0.832 30.974 31.823 -0.028 0.000 0.651 68 V HN 0.413 nan 8.190 nan 0.000 0.450 69 L N 0.089 121.302 121.223 -0.016 0.000 2.046 69 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 69 L C 2.821 179.688 176.870 -0.005 0.000 1.077 69 L CA 2.299 57.132 54.840 -0.012 0.000 0.747 69 L CB -0.591 41.455 42.059 -0.022 0.000 0.896 69 L HN 0.474 nan 8.230 nan 0.000 0.432 70 R N 0.202 120.697 120.500 -0.008 0.000 2.193 70 R HA -0.056 4.284 4.340 -0.000 0.000 0.213 70 R C 1.988 178.291 176.300 0.005 0.000 1.055 70 R CA 0.847 56.944 56.100 -0.005 0.000 0.995 70 R CB -0.442 29.852 30.300 -0.010 0.000 0.893 70 R HN 0.265 nan 8.270 nan 0.000 0.459 71 I N 1.661 122.242 120.570 0.018 0.000 2.090 71 I HA -0.291 3.879 4.170 -0.000 0.000 0.236 71 I C 2.249 178.380 176.117 0.023 0.000 1.064 71 I CA 1.475 62.794 61.300 0.031 0.000 1.324 71 I CB -0.390 37.652 38.000 0.069 0.000 1.044 71 I HN 0.130 nan 8.210 nan 0.000 0.399 72 L N 0.186 121.425 121.223 0.027 0.000 2.137 72 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 72 L C 2.504 179.380 176.870 0.011 0.000 1.085 72 L CA 1.601 56.455 54.840 0.023 0.000 0.760 72 L CB -1.209 40.862 42.059 0.021 0.000 0.893 72 L HN 0.372 nan 8.230 nan 0.000 0.434 73 T N -1.111 113.446 114.554 0.005 0.000 2.770 73 T HA -0.078 4.272 4.350 -0.000 0.000 0.258 73 T C 2.036 176.733 174.700 -0.005 0.000 1.039 73 T CA 0.977 63.076 62.100 -0.001 0.000 1.143 73 T CB -0.232 68.633 68.868 -0.005 0.000 0.866 73 T HN 0.023 nan 8.240 nan 0.000 0.428 74 V N 1.716 121.627 119.914 -0.006 0.000 2.255 74 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 74 V C 2.661 178.746 176.094 -0.014 0.000 1.051 74 V CA 2.005 64.298 62.300 -0.013 0.000 1.018 74 V CB -0.657 31.157 31.823 -0.016 0.000 0.641 74 V HN 0.361 nan 8.190 nan 0.000 0.445 75 R N -0.037 120.458 120.500 -0.008 0.000 2.189 75 R HA -0.342 3.998 4.340 -0.000 0.000 0.252 75 R C 2.330 178.628 176.300 -0.002 0.000 1.134 75 R CA 2.826 58.924 56.100 -0.004 0.000 0.954 75 R CB -0.400 29.907 30.300 0.011 0.000 0.890 75 R HN 0.716 nan 8.270 nan 0.000 0.443 76 E N -0.758 119.441 120.200 -0.002 0.000 2.051 76 E HA -0.135 4.215 4.350 -0.000 0.000 0.189 76 E C 1.546 178.138 176.600 -0.013 0.000 0.979 76 E CA 1.210 57.608 56.400 -0.003 0.000 0.803 76 E CB 0.038 29.737 29.700 -0.002 0.000 0.761 76 E HN 0.436 nan 8.360 nan 0.000 0.451 77 N N 0.867 119.557 118.700 -0.017 0.000 2.188 77 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 77 N C 1.892 177.380 175.510 -0.036 0.000 1.018 77 N CA 0.633 53.667 53.050 -0.027 0.000 0.858 77 N CB -0.312 38.160 38.487 -0.025 0.000 0.989 77 N HN 0.169 nan 8.380 nan 0.000 0.426 78 L N 1.688 122.892 121.223 -0.030 0.000 1.943 78 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 78 L C 2.337 179.189 176.870 -0.030 0.000 1.074 78 L CA 1.834 56.655 54.840 -0.032 0.000 0.759 78 L CB -1.291 40.753 42.059 -0.025 0.000 0.888 78 L HN 0.158 nan 8.230 nan 0.000 0.433 79 A N -0.996 121.817 122.820 -0.012 0.000 1.915 79 A HA -0.344 3.976 4.320 -0.000 0.000 0.220 79 A C 2.196 179.765 177.584 -0.024 0.000 1.198 79 A CA 2.359 54.395 52.037 -0.002 0.000 0.647 79 A CB -0.918 18.088 19.000 0.010 0.000 0.825 79 A HN 0.652 nan 8.150 nan 0.000 0.456 80 E N -1.288 118.891 120.200 -0.035 0.000 2.023 80 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 80 E C 2.259 178.802 176.600 -0.095 0.000 1.003 80 E CA 0.996 57.366 56.400 -0.051 0.000 0.809 80 E CB -0.459 29.214 29.700 -0.045 0.000 0.755 80 E HN 0.620 nan 8.360 nan 0.000 0.449 81 G N 0.585 109.314 108.800 -0.119 0.000 2.421 81 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 81 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 81 G C 1.726 176.436 174.900 -0.318 0.000 1.171 81 G CA 0.876 45.847 45.100 -0.214 0.000 0.775 81 G HN 0.139 nan 8.290 nan 0.000 0.543 82 V N 0.861 120.665 119.914 -0.182 0.000 2.255 82 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 82 V C 2.751 178.787 176.094 -0.098 0.000 1.051 82 V CA 1.328 63.555 62.300 -0.122 0.000 1.018 82 V CB -0.479 31.341 31.823 -0.006 0.000 0.641 82 V HN 0.238 nan 8.190 nan 0.000 0.445 83 L N 0.738 121.923 121.223 -0.062 0.000 2.551 83 L HA -0.136 4.204 4.340 -0.000 0.000 0.230 83 L C 2.603 179.461 176.870 -0.020 0.000 1.163 83 L CA 2.154 56.982 54.840 -0.020 0.000 0.826 83 L CB -1.687 40.364 42.059 -0.013 0.000 0.943 83 L HN 0.628 nan 8.230 nan 0.000 0.452 84 E N -1.445 118.692 120.200 -0.105 0.000 2.216 84 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 84 E C 1.991 178.720 176.600 0.215 0.000 0.988 84 E CA 1.125 57.495 56.400 -0.050 0.000 0.834 84 E CB -0.640 28.920 29.700 -0.234 0.000 0.772 84 E HN 0.570 nan 8.360 nan 0.000 0.479 85 F N -0.880 119.080 119.950 0.016 0.000 2.559 85 F HA 0.255 4.782 4.527 -0.000 0.000 0.286 85 F C 2.328 178.137 175.800 0.015 0.000 1.108 85 F CA -0.304 57.706 58.000 0.016 0.000 1.436 85 F CB 0.287 39.298 39.000 0.018 0.000 1.130 85 F HN 0.058 nan 8.300 nan 0.000 0.584 86 L N 1.191 122.530 121.223 0.193 0.000 1.990 86 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 86 L C -0.612 176.305 176.870 0.078 0.000 1.072 86 L CA 2.041 56.948 54.840 0.112 0.000 0.755 86 L CB -1.592 40.510 42.059 0.072 0.000 0.889 86 L HN 0.033 nan 8.230 nan 0.000 0.432 87 P HA -0.130 nan 4.420 nan 0.000 0.217 87 P C 1.407 178.733 177.300 0.042 0.000 1.150 87 P CA 1.983 65.112 63.100 0.047 0.000 0.832 87 P CB 0.002 31.728 31.700 0.044 0.000 0.787 88 E N -0.224 120.007 120.200 0.053 0.000 2.046 88 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 88 E C 1.899 178.512 176.600 0.022 0.000 0.982 88 E CA 1.497 57.916 56.400 0.031 0.000 0.800 88 E CB -1.508 28.206 29.700 0.024 0.000 0.756 88 E HN 0.189 nan 8.360 nan 0.000 0.449 89 M N 0.039 119.660 119.600 0.036 0.000 2.065 89 M HA -0.136 4.344 4.480 -0.000 0.000 0.259 89 M C 2.587 178.899 176.300 0.021 0.000 1.069 89 M CA 1.599 56.915 55.300 0.027 0.000 1.110 89 M CB -0.371 32.260 32.600 0.053 0.000 1.328 89 M HN 0.294 nan 8.290 nan 0.000 0.405 90 V N 0.413 120.341 119.914 0.024 0.000 2.261 90 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 90 V C 2.340 178.440 176.094 0.009 0.000 1.047 90 V CA 1.594 63.901 62.300 0.012 0.000 1.015 90 V CB -0.568 31.260 31.823 0.007 0.000 0.642 90 V HN 0.346 nan 8.190 nan 0.000 0.446 91 L N 0.690 121.919 121.223 0.011 0.000 2.046 91 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 91 L C 2.745 179.619 176.870 0.007 0.000 1.077 91 L CA 2.530 57.374 54.840 0.008 0.000 0.747 91 L CB -0.658 41.407 42.059 0.010 0.000 0.896 91 L HN 0.566 nan 8.230 nan 0.000 0.432 92 S N -2.169 113.535 115.700 0.006 0.000 2.395 92 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 92 S C 1.900 176.504 174.600 0.006 0.000 1.027 92 S CA 0.694 58.896 58.200 0.004 0.000 0.965 92 S CB -0.533 62.666 63.200 -0.002 0.000 0.812 92 S HN 0.533 nan 8.310 nan 0.000 0.482 93 Q N 0.709 120.513 119.800 0.007 0.000 2.135 93 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 93 Q C 2.160 178.171 176.000 0.018 0.000 0.981 93 Q CA 1.798 57.607 55.803 0.011 0.000 0.856 93 Q CB -0.452 28.292 28.738 0.010 0.000 0.902 93 Q HN 0.640 nan 8.270 nan 0.000 0.425 94 I N 0.656 121.235 120.570 0.015 0.000 2.133 94 I HA -0.304 3.866 4.170 -0.000 0.000 0.238 94 I C 2.843 178.975 176.117 0.025 0.000 1.074 94 I CA 1.580 62.891 61.300 0.018 0.000 1.342 94 I CB -0.669 37.335 38.000 0.007 0.000 1.053 94 I HN 0.189 nan 8.210 nan 0.000 0.404 95 K N 0.505 120.915 120.400 0.017 0.000 2.077 95 K HA -0.314 4.006 4.320 -0.000 0.000 0.213 95 K C 1.962 178.575 176.600 0.022 0.000 1.051 95 K CA 2.346 58.643 56.287 0.016 0.000 0.929 95 K CB -1.353 31.153 32.500 0.009 0.000 0.715 95 K HN 0.526 nan 8.250 nan 0.000 0.451 96 Q N -0.474 119.337 119.800 0.019 0.000 2.046 96 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 96 Q C 2.538 178.556 176.000 0.029 0.000 0.975 96 Q CA 1.904 57.717 55.803 0.016 0.000 0.836 96 Q CB -0.231 28.511 28.738 0.007 0.000 0.896 96 Q HN 0.667 nan 8.270 nan 0.000 0.428 97 S N 0.349 116.082 115.700 0.055 0.000 2.356 97 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 97 S C 1.634 176.364 174.600 0.217 0.000 1.032 97 S CA 1.504 59.779 58.200 0.126 0.000 1.005 97 S CB -0.273 63.021 63.200 0.157 0.000 0.867 97 S HN 0.418 nan 8.310 nan 0.000 0.449 98 N N 1.223 120.004 118.700 0.135 0.000 2.037 98 N HA -0.091 4.649 4.740 -0.000 0.000 0.196 98 N C 1.797 177.364 175.510 0.095 0.000 1.034 98 N CA 1.587 54.701 53.050 0.106 0.000 0.861 98 N CB -1.324 37.191 38.487 0.047 0.000 1.039 98 N HN 0.511 nan 8.380 nan 0.000 0.427 99 G N 0.889 109.721 108.800 0.054 0.000 2.545 99 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 99 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 99 G C 1.503 176.415 174.900 0.019 0.000 1.218 99 G CA 1.131 46.249 45.100 0.029 0.000 0.787 99 G HN 0.295 nan 8.290 nan 0.000 0.571 100 N N 0.410 119.103 118.700 -0.013 0.000 2.060 100 N HA -0.125 4.615 4.740 -0.000 0.000 0.195 100 N C 1.912 177.359 175.510 -0.105 0.000 1.028 100 N CA 1.392 54.391 53.050 -0.085 0.000 0.861 100 N CB -0.617 37.772 38.487 -0.164 0.000 1.029 100 N HN 0.467 nan 8.380 nan 0.000 0.428 101 H N 0.208 119.275 119.070 -0.005 0.000 2.357 101 H HA 0.077 4.633 4.556 -0.000 0.000 0.301 101 H C 2.159 177.484 175.328 -0.004 0.000 1.082 101 H CA 1.060 57.105 56.048 -0.005 0.000 1.342 101 H CB 0.092 29.851 29.762 -0.006 0.000 1.389 101 H HN 0.207 nan 8.280 nan 0.000 0.511 102 R N 0.616 121.185 120.500 0.115 0.000 2.082 102 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 102 R C 2.681 179.001 176.300 0.032 0.000 1.136 102 R CA 1.338 57.474 56.100 0.059 0.000 0.935 102 R CB -0.095 30.231 30.300 0.042 0.000 0.842 102 R HN 0.222 nan 8.270 nan 0.000 0.430 103 R N -0.301 120.209 120.500 0.017 0.000 2.097 103 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 103 R C 2.559 178.860 176.300 0.000 0.000 1.135 103 R CA 1.981 58.083 56.100 0.003 0.000 0.934 103 R CB -0.664 29.631 30.300 -0.009 0.000 0.846 103 R HN 0.168 nan 8.270 nan 0.000 0.431 104 S N 0.805 116.500 115.700 -0.008 0.000 2.359 104 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 104 S C 1.918 176.525 174.600 0.011 0.000 1.039 104 S CA 1.617 59.812 58.200 -0.008 0.000 1.042 104 S CB -0.323 62.859 63.200 -0.030 0.000 0.915 104 S HN 0.352 nan 8.310 nan 0.000 0.439 105 L N 0.891 122.133 121.223 0.030 0.000 1.989 105 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 105 L C 2.353 179.234 176.870 0.018 0.000 1.071 105 L CA 1.719 56.578 54.840 0.032 0.000 0.749 105 L CB -0.348 41.737 42.059 0.044 0.000 0.890 105 L HN 0.401 nan 8.230 nan 0.000 0.431 106 L N -0.157 121.075 121.223 0.016 0.000 2.083 106 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 106 L C 3.106 179.979 176.870 0.006 0.000 1.083 106 L CA 1.560 56.406 54.840 0.010 0.000 0.752 106 L CB -1.257 40.807 42.059 0.009 0.000 0.899 106 L HN 0.480 nan 8.230 nan 0.000 0.433 107 E N 0.757 120.960 120.200 0.005 0.000 2.017 107 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 107 E C 2.509 179.111 176.600 0.003 0.000 0.997 107 E CA 1.821 58.222 56.400 0.002 0.000 0.804 107 E CB -1.088 28.612 29.700 -0.001 0.000 0.757 107 E HN 0.509 nan 8.360 nan 0.000 0.448 108 R N -0.093 120.409 120.500 0.004 0.000 2.276 108 R HA 0.075 4.415 4.340 -0.000 0.000 0.243 108 R C 2.420 178.723 176.300 0.005 0.000 1.161 108 R CA 1.802 57.905 56.100 0.005 0.000 1.007 108 R CB -1.297 29.007 30.300 0.008 0.000 0.867 108 R HN 0.519 nan 8.270 nan 0.000 0.472 109 L N -0.873 120.353 121.223 0.005 0.000 2.209 109 L HA 0.130 4.470 4.340 -0.000 0.000 0.207 109 L C 2.417 179.289 176.870 0.003 0.000 1.094 109 L CA 2.474 57.316 54.840 0.005 0.000 0.790 109 L CB -0.129 41.933 42.059 0.006 0.000 0.932 109 L HN 0.367 nan 8.230 nan 0.000 0.447 110 T N -2.077 112.478 114.554 0.003 0.000 3.060 110 T HA 0.034 4.384 4.350 -0.000 0.000 0.249 110 T C 1.491 176.192 174.700 0.001 0.000 1.079 110 T CA 0.330 62.431 62.100 0.002 0.000 1.013 110 T CB 0.100 68.969 68.868 0.001 0.000 0.975 110 T HN 0.416 nan 8.240 nan 0.000 0.518 111 Q N 0.666 120.466 119.800 0.001 0.000 1.723 111 Q HA 0.126 4.466 4.340 -0.000 0.000 0.363 111 Q C 1.763 177.763 176.000 0.000 0.000 0.987 111 Q CA 1.419 57.222 55.803 0.000 0.000 0.896 111 Q CB -0.900 27.839 28.738 0.001 0.000 0.941 111 Q HN 0.556 nan 8.270 nan 0.000 0.410 112 V N 0.000 119.914 119.914 0.001 0.000 2.409 112 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 112 V CA 0.000 62.300 62.300 0.000 0.000 1.235 112 V CB 0.000 31.823 31.823 0.001 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556