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_B DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQALSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLTQ 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 -0.002 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 1.009 121.515 120.400 0.177 0.000 2.121 4 K HA 0.299 4.618 4.320 -0.000 0.000 0.203 4 K C 2.077 178.710 176.600 0.055 0.000 1.041 4 K CA 1.626 57.968 56.287 0.091 0.000 0.969 4 K CB -1.066 31.478 32.500 0.073 0.000 0.799 4 K HN 0.141 nan 8.250 nan 0.000 0.456 5 K N 0.841 121.275 120.400 0.058 0.000 2.063 5 K HA 0.003 4.323 4.320 -0.000 0.000 0.208 5 K C 2.443 179.052 176.600 0.015 0.000 1.048 5 K CA 1.733 58.041 56.287 0.034 0.000 0.928 5 K CB -1.306 31.216 32.500 0.036 0.000 0.713 5 K HN 0.214 nan 8.250 nan 0.000 0.442 6 V N 0.893 120.811 119.914 0.007 0.000 2.261 6 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 6 V C 2.946 179.011 176.094 -0.048 0.000 1.047 6 V CA 2.065 64.341 62.300 -0.039 0.000 1.015 6 V CB -0.851 30.911 31.823 -0.101 0.000 0.642 6 V HN 0.705 nan 8.190 nan 0.000 0.446 7 A N 0.049 122.843 122.820 -0.043 0.000 1.940 7 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 7 A C 2.439 180.013 177.584 -0.016 0.000 1.176 7 A CA 2.874 54.889 52.037 -0.037 0.000 0.631 7 A CB -0.723 18.266 19.000 -0.017 0.000 0.814 7 A HN 0.560 nan 8.150 nan 0.000 0.446 8 K N 0.013 120.412 120.400 -0.003 0.000 2.001 8 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 8 K C 1.826 178.426 176.600 -0.001 0.000 1.048 8 K CA 1.663 57.951 56.287 0.003 0.000 0.932 8 K CB -0.906 31.600 32.500 0.010 0.000 0.715 8 K HN 0.730 nan 8.250 nan 0.000 0.437 9 E N 0.086 120.283 120.200 -0.005 0.000 2.085 9 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 9 E C 2.355 178.948 176.600 -0.013 0.000 0.994 9 E CA 1.730 58.126 56.400 -0.007 0.000 0.801 9 E CB -0.250 29.443 29.700 -0.011 0.000 0.743 9 E HN 0.613 nan 8.360 nan 0.000 0.453 10 T N 0.959 115.499 114.554 -0.024 0.000 2.708 10 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 10 T C 2.032 176.725 174.700 -0.012 0.000 1.037 10 T CA 1.262 63.344 62.100 -0.030 0.000 1.146 10 T CB -0.252 68.586 68.868 -0.049 0.000 0.865 10 T HN 0.255 nan 8.240 nan 0.000 0.435 11 A N 1.068 123.884 122.820 -0.006 0.000 1.902 11 A HA -0.028 4.291 4.320 -0.000 0.000 0.217 11 A C 2.296 179.891 177.584 0.019 0.000 1.181 11 A CA 1.244 53.285 52.037 0.007 0.000 0.623 11 A CB -0.817 18.186 19.000 0.006 0.000 0.818 11 A HN 0.510 nan 8.150 nan 0.000 0.443 12 I N -0.566 120.014 120.570 0.016 0.000 2.179 12 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 12 I C 2.661 178.798 176.117 0.033 0.000 1.088 12 I CA 1.826 63.140 61.300 0.024 0.000 1.357 12 I CB -0.657 37.354 38.000 0.019 0.000 1.051 12 I HN 0.252 nan 8.210 nan 0.000 0.409 13 T N 1.186 115.755 114.554 0.024 0.000 2.684 13 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 13 T C 1.979 176.724 174.700 0.076 0.000 1.036 13 T CA 1.302 63.422 62.100 0.032 0.000 1.148 13 T CB -0.354 68.511 68.868 -0.004 0.000 0.863 13 T HN 0.242 nan 8.240 nan 0.000 0.436 14 L N 0.715 121.976 121.223 0.062 0.000 2.127 14 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 14 L C 2.865 179.814 176.870 0.132 0.000 1.089 14 L CA 1.475 56.380 54.840 0.108 0.000 0.757 14 L CB -0.503 41.594 42.059 0.064 0.000 0.899 14 L HN 0.433 nan 8.230 nan 0.000 0.434 15 Q N -0.657 119.194 119.800 0.084 0.000 1.965 15 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 15 Q C 2.350 178.396 176.000 0.077 0.000 0.981 15 Q CA 2.103 57.947 55.803 0.069 0.000 0.834 15 Q CB -0.043 28.724 28.738 0.049 0.000 0.900 15 Q HN 0.285 nan 8.270 nan 0.000 0.426 16 S N -0.564 115.182 115.700 0.076 0.000 2.381 16 S HA -0.248 4.222 4.470 -0.000 0.000 0.230 16 S C 1.673 176.335 174.600 0.103 0.000 1.052 16 S CA 1.744 59.986 58.200 0.071 0.000 1.068 16 S CB -0.585 62.651 63.200 0.061 0.000 0.918 16 S HN 0.553 nan 8.310 nan 0.000 0.448 17 Y N 1.534 121.851 120.300 0.028 0.000 2.145 17 Y HA -0.033 4.517 4.550 -0.000 0.000 0.286 17 Y C 1.977 177.950 175.900 0.121 0.000 1.145 17 Y CA 1.478 59.617 58.100 0.064 0.000 1.148 17 Y CB -0.439 38.041 38.460 0.035 0.000 0.981 17 Y HN 0.208 nan 8.280 nan 0.000 0.507 18 L N -0.932 120.323 121.223 0.053 0.000 2.131 18 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 18 L C 2.270 179.089 176.870 -0.084 0.000 1.092 18 L CA 1.709 56.528 54.840 -0.034 0.000 0.759 18 L CB -0.837 41.249 42.059 0.045 0.000 0.903 18 L HN 0.240 nan 8.230 nan 0.000 0.435 19 T N -0.988 113.542 114.554 -0.040 0.000 2.622 19 T HA -0.301 4.049 4.350 -0.000 0.000 0.266 19 T C 1.642 176.275 174.700 -0.113 0.000 1.047 19 T CA 1.896 63.967 62.100 -0.048 0.000 1.159 19 T CB -0.544 68.316 68.868 -0.015 0.000 0.863 19 T HN 0.374 nan 8.240 nan 0.000 0.422 20 Y N 2.112 122.263 120.300 -0.247 0.000 2.069 20 Y HA -0.308 4.242 4.550 -0.000 0.000 0.278 20 Y C 2.710 178.443 175.900 -0.278 0.000 1.175 20 Y CA 2.144 60.070 58.100 -0.290 0.000 1.134 20 Y CB -0.726 37.541 38.460 -0.321 0.000 0.965 20 Y HN 0.096 nan 8.280 nan 0.000 0.498 21 Q N 0.648 120.120 119.800 -0.547 0.000 2.181 21 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 21 Q C 2.277 178.051 176.000 -0.376 0.000 0.980 21 Q CA 1.933 57.400 55.803 -0.560 0.000 0.862 21 Q CB -0.692 27.812 28.738 -0.390 0.000 0.905 21 Q HN 0.635 nan 8.270 nan 0.000 0.429 22 A N -0.769 121.900 122.820 -0.253 0.000 1.832 22 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 22 A C 2.224 179.709 177.584 -0.165 0.000 1.200 22 A CA 1.658 53.603 52.037 -0.153 0.000 0.610 22 A CB -1.140 17.810 19.000 -0.083 0.000 0.842 22 A HN 0.236 nan 8.150 nan 0.000 0.444 23 V N 0.562 120.376 119.914 -0.167 0.000 2.252 23 V HA -0.393 3.727 4.120 -0.000 0.000 0.255 23 V C 2.661 178.648 176.094 -0.178 0.000 1.071 23 V CA 2.665 64.894 62.300 -0.118 0.000 1.050 23 V CB -0.971 30.802 31.823 -0.082 0.000 0.654 23 V HN 0.630 nan 8.190 nan 0.000 0.448 24 R N -0.760 119.518 120.500 -0.370 0.000 2.143 24 R HA -0.256 4.084 4.340 -0.000 0.000 0.239 24 R C 2.313 178.506 176.300 -0.178 0.000 1.126 24 R CA 2.481 58.377 56.100 -0.340 0.000 0.927 24 R CB -0.646 29.313 30.300 -0.569 0.000 0.860 24 R HN 0.409 nan 8.270 nan 0.000 0.433 25 L N 1.063 122.186 121.223 -0.166 0.000 2.042 25 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 25 L C 2.308 179.143 176.870 -0.059 0.000 1.076 25 L CA 1.603 56.387 54.840 -0.094 0.000 0.749 25 L CB -0.436 41.573 42.059 -0.083 0.000 0.893 25 L HN 0.300 nan 8.230 nan 0.000 0.432 26 I N -1.951 118.585 120.570 -0.057 0.000 2.179 26 I HA -0.346 3.824 4.170 -0.000 0.000 0.242 26 I C 2.643 178.754 176.117 -0.011 0.000 1.088 26 I CA 1.587 62.872 61.300 -0.025 0.000 1.357 26 I CB -0.367 37.626 38.000 -0.013 0.000 1.051 26 I HN 0.272 nan 8.210 nan 0.000 0.409 27 S N 0.158 115.849 115.700 -0.016 0.000 2.370 27 S HA -0.301 4.168 4.470 -0.000 0.000 0.226 27 S C 2.321 176.921 174.600 -0.000 0.000 1.033 27 S CA 2.038 60.240 58.200 0.004 0.000 1.011 27 S CB -0.350 62.850 63.200 0.000 0.000 0.852 27 S HN 0.539 nan 8.310 nan 0.000 0.457 28 Q N 0.506 120.296 119.800 -0.017 0.000 2.077 28 Q HA -0.027 4.313 4.340 -0.000 0.000 0.206 28 Q C 2.433 178.431 176.000 -0.003 0.000 0.989 28 Q CA 2.354 58.150 55.803 -0.011 0.000 0.853 28 Q CB -1.591 27.135 28.738 -0.021 0.000 0.907 28 Q HN 0.854 nan 8.270 nan 0.000 0.418 29 A N 0.239 123.056 122.820 -0.006 0.000 1.873 29 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 29 A C 2.425 180.013 177.584 0.006 0.000 1.186 29 A CA 1.434 53.470 52.037 -0.001 0.000 0.616 29 A CB -0.405 18.593 19.000 -0.005 0.000 0.823 29 A HN 0.597 nan 8.150 nan 0.000 0.442 30 L N 0.582 121.812 121.223 0.012 0.000 2.079 30 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 30 L C 3.041 179.926 176.870 0.026 0.000 1.081 30 L CA 1.845 56.698 54.840 0.023 0.000 0.752 30 L CB -0.486 41.597 42.059 0.040 0.000 0.896 30 L HN 0.679 nan 8.230 nan 0.000 0.433 31 S N -0.549 115.166 115.700 0.024 0.000 2.406 31 S HA -0.154 4.315 4.470 -0.000 0.000 0.228 31 S C 2.031 176.642 174.600 0.018 0.000 1.020 31 S CA 1.090 59.305 58.200 0.025 0.000 0.965 31 S CB -0.379 62.834 63.200 0.023 0.000 0.798 31 S HN 0.501 nan 8.310 nan 0.000 0.488 32 E N 0.850 121.058 120.200 0.012 0.000 2.274 32 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 32 E C 1.832 178.437 176.600 0.008 0.000 0.996 32 E CA 1.566 57.971 56.400 0.009 0.000 0.840 32 E CB -1.137 28.566 29.700 0.005 0.000 0.772 32 E HN 0.726 nan 8.360 nan 0.000 0.491 33 T N -0.898 113.662 114.554 0.010 0.000 3.238 33 T HA 0.131 4.481 4.350 -0.000 0.000 0.242 33 T C 0.415 175.119 174.700 0.008 0.000 0.980 33 T CA 0.514 62.618 62.100 0.007 0.000 1.235 33 T CB 0.192 69.062 68.868 0.003 0.000 1.069 33 T HN 0.319 nan 8.240 nan 0.000 0.407 34 N N 2.182 120.889 118.700 0.012 0.000 3.012 34 N HA 0.295 5.035 4.740 -0.000 0.000 0.270 34 N C -2.124 173.403 175.510 0.029 0.000 1.469 34 N CA -2.347 50.711 53.050 0.013 0.000 0.928 34 N CB 1.244 39.734 38.487 0.004 0.000 1.219 34 N HN 0.005 nan 8.380 nan 0.000 0.492 35 P HA -0.179 nan 4.420 nan 0.000 0.218 35 P C 1.300 178.635 177.300 0.057 0.000 1.152 35 P CA 1.324 64.448 63.100 0.040 0.000 0.857 35 P CB 0.077 31.796 31.700 0.031 0.000 0.787 36 G N -0.332 108.498 108.800 0.050 0.000 2.421 36 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 36 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 36 G C 1.772 176.736 174.900 0.107 0.000 1.171 36 G CA 0.955 46.094 45.100 0.064 0.000 0.775 36 G HN 0.267 nan 8.290 nan 0.000 0.543 37 Q N 0.545 120.394 119.800 0.082 0.000 2.020 37 Q HA 0.111 4.451 4.340 -0.000 0.000 0.202 37 Q C 2.810 178.940 176.000 0.217 0.000 0.982 37 Q CA 1.960 57.835 55.803 0.121 0.000 0.838 37 Q CB -0.697 28.067 28.738 0.044 0.000 0.899 37 Q HN 0.364 nan 8.270 nan 0.000 0.423 38 A N 0.508 123.410 122.820 0.137 0.000 1.884 38 A HA -0.260 4.059 4.320 -0.000 0.000 0.219 38 A C 2.507 180.170 177.584 0.132 0.000 1.197 38 A CA 2.891 55.000 52.037 0.121 0.000 0.637 38 A CB -1.759 17.285 19.000 0.073 0.000 0.827 38 A HN 0.600 nan 8.150 nan 0.000 0.450 39 I N -2.357 118.289 120.570 0.128 0.000 2.208 39 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 39 I C 2.478 178.686 176.117 0.151 0.000 1.097 39 I CA 2.454 63.823 61.300 0.116 0.000 1.363 39 I CB -1.880 36.181 38.000 0.102 0.000 1.051 39 I HN 0.806 nan 8.210 nan 0.000 0.413 40 W N 0.490 121.816 121.300 0.043 0.000 2.358 40 W HA -0.090 4.570 4.660 -0.000 0.000 0.303 40 W C 1.991 178.569 176.519 0.098 0.000 1.208 40 W CA 1.983 59.363 57.345 0.059 0.000 1.274 40 W CB -0.287 29.189 29.460 0.027 0.000 1.138 40 W HN 0.335 nan 8.180 nan 0.000 0.515 41 L N 1.623 122.930 121.223 0.139 0.000 2.012 41 L HA -0.012 4.327 4.340 -0.000 0.000 0.210 41 L C 2.469 179.295 176.870 -0.073 0.000 1.073 41 L CA 2.710 57.523 54.840 -0.045 0.000 0.748 41 L CB -1.582 40.566 42.059 0.148 0.000 0.891 41 L HN 0.149 nan 8.230 nan 0.000 0.431 42 G N -1.211 107.585 108.800 -0.007 0.000 2.586 42 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.218 42 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.218 42 G C 1.453 176.320 174.900 -0.054 0.000 1.216 42 G CA 1.979 47.078 45.100 -0.002 0.000 0.786 42 G HN 0.556 nan 8.290 nan 0.000 0.583 43 E N 0.241 120.380 120.200 -0.100 0.000 2.086 43 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 43 E C 2.155 178.642 176.600 -0.188 0.000 1.012 43 E CA 1.667 57.989 56.400 -0.130 0.000 0.812 43 E CB -0.808 28.823 29.700 -0.114 0.000 0.743 43 E HN 0.521 nan 8.360 nan 0.000 0.453 44 F N 1.529 121.161 119.950 -0.530 0.000 2.102 44 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 44 F C 2.771 178.482 175.800 -0.149 0.000 1.105 44 F CA 2.144 59.847 58.000 -0.495 0.000 1.239 44 F CB -0.312 38.061 39.000 -1.045 0.000 0.991 44 F HN 0.182 nan 8.300 nan 0.000 0.474 45 S N 0.284 116.003 115.700 0.031 0.000 2.370 45 S HA -0.264 4.206 4.470 -0.000 0.000 0.226 45 S C 2.293 176.897 174.600 0.007 0.000 1.033 45 S CA 1.829 60.123 58.200 0.156 0.000 1.011 45 S CB -0.795 62.525 63.200 0.200 0.000 0.852 45 S HN 0.561 nan 8.310 nan 0.000 0.457 46 K N 1.909 122.275 120.400 -0.057 0.000 2.032 46 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 46 K C 1.935 178.437 176.600 -0.162 0.000 1.048 46 K CA 1.612 57.849 56.287 -0.084 0.000 0.927 46 K CB -0.845 31.611 32.500 -0.075 0.000 0.712 46 K HN 0.491 nan 8.250 nan 0.000 0.441 47 R N -0.620 119.719 120.500 -0.268 0.000 2.148 47 R HA 0.023 4.362 4.340 -0.000 0.000 0.223 47 R C 0.082 175.956 176.300 -0.710 0.000 1.088 47 R CA 0.645 56.476 56.100 -0.448 0.000 0.985 47 R CB 0.034 30.055 30.300 -0.464 0.000 0.880 47 R HN 0.594 nan 8.270 nan 0.000 0.451 48 H N 0.714 119.552 119.070 -0.387 0.000 2.609 48 H HA 0.245 4.801 4.556 -0.000 0.000 0.344 48 H C -2.444 172.900 175.328 0.027 0.000 1.040 48 H CA -2.403 53.491 56.048 -0.257 0.000 1.216 48 H CB 2.234 31.667 29.762 -0.548 0.000 1.529 48 H HN -0.073 nan 8.280 nan 0.000 0.519 49 P HA 0.091 nan 4.420 nan 0.000 0.280 49 P C 1.034 178.397 177.300 0.105 0.000 1.300 49 P CA -0.140 63.013 63.100 0.089 0.000 0.785 49 P CB 0.910 32.630 31.700 0.033 0.000 0.874 50 I N 3.963 124.512 120.570 -0.034 0.000 2.423 50 I HA -0.328 3.842 4.170 -0.000 0.000 0.254 50 I C 2.495 178.518 176.117 -0.157 0.000 1.151 50 I CA 2.137 63.231 61.300 -0.344 0.000 1.421 50 I CB -0.390 37.377 38.000 -0.388 0.000 1.079 50 I HN 0.337 nan 8.210 nan 0.000 0.431 51 Q N 0.074 119.834 119.800 -0.067 0.000 2.515 51 Q HA -0.142 4.198 4.340 -0.000 0.000 0.215 51 Q C 1.055 177.060 176.000 0.008 0.000 0.983 51 Q CA 1.443 57.229 55.803 -0.028 0.000 0.905 51 Q CB -0.677 28.044 28.738 -0.029 0.000 0.961 51 Q HN 0.599 nan 8.270 nan 0.000 0.503 52 E N 0.042 120.261 120.200 0.033 0.000 3.351 52 E HA 0.217 4.567 4.350 -0.000 0.000 0.220 52 E C 0.641 177.315 176.600 0.122 0.000 1.150 52 E CA 0.306 56.751 56.400 0.075 0.000 1.359 52 E CB 0.264 30.019 29.700 0.092 0.000 1.365 52 E HN 0.575 nan 8.360 nan 0.000 0.434 53 S N 0.998 116.747 115.700 0.083 0.000 2.393 53 S HA -0.259 4.211 4.470 -0.000 0.000 0.235 53 S C 1.332 176.043 174.600 0.186 0.000 1.061 53 S CA 1.772 60.044 58.200 0.121 0.000 1.129 53 S CB -0.122 63.120 63.200 0.069 0.000 1.011 53 S HN 0.313 nan 8.310 nan 0.000 0.436 54 D N 1.366 121.840 120.400 0.123 0.000 2.149 54 D HA -0.030 4.610 4.640 -0.000 0.000 0.198 54 D C 1.904 178.274 176.300 0.116 0.000 0.990 54 D CA 0.846 54.909 54.000 0.106 0.000 0.839 54 D CB -0.361 40.482 40.800 0.073 0.000 0.948 54 D HN 0.366 nan 8.370 nan 0.000 0.460 55 L N -0.782 120.519 121.223 0.130 0.000 2.068 55 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 55 L C 2.370 179.337 176.870 0.161 0.000 1.076 55 L CA 0.729 55.644 54.840 0.126 0.000 0.753 55 L CB -0.730 41.400 42.059 0.119 0.000 0.910 55 L HN 0.053 nan 8.230 nan 0.000 0.439 56 Y N 1.238 121.589 120.300 0.084 0.000 2.193 56 Y HA -0.280 4.270 4.550 -0.000 0.000 0.285 56 Y C 2.335 178.326 175.900 0.151 0.000 1.166 56 Y CA 1.624 59.794 58.100 0.118 0.000 1.181 56 Y CB -0.118 38.423 38.460 0.134 0.000 0.976 56 Y HN 0.016 nan 8.280 nan 0.000 0.520 57 L N -0.296 121.073 121.223 0.244 0.000 2.068 57 L HA -0.149 4.191 4.340 -0.000 0.000 0.204 57 L C 2.385 179.273 176.870 0.030 0.000 1.076 57 L CA 1.565 56.479 54.840 0.123 0.000 0.753 57 L CB -0.525 41.622 42.059 0.147 0.000 0.910 57 L HN 0.150 nan 8.230 nan 0.000 0.439 58 E N 0.242 120.470 120.200 0.046 0.000 2.085 58 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 58 E C 2.277 178.878 176.600 0.001 0.000 0.994 58 E CA 1.257 57.671 56.400 0.024 0.000 0.801 58 E CB -0.234 29.489 29.700 0.038 0.000 0.743 58 E HN 0.494 nan 8.360 nan 0.000 0.453 59 A N 1.117 123.923 122.820 -0.022 0.000 1.892 59 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 59 A C 2.126 179.707 177.584 -0.005 0.000 1.188 59 A CA 1.718 53.703 52.037 -0.087 0.000 0.631 59 A CB -0.483 18.244 19.000 -0.456 0.000 0.822 59 A HN 0.273 nan 8.150 nan 0.000 0.447 60 M N -1.779 117.790 119.600 -0.053 0.000 2.492 60 M HA 0.115 4.594 4.480 -0.000 0.000 0.262 60 M C 1.996 178.209 176.300 -0.144 0.000 1.090 60 M CA 0.882 56.015 55.300 -0.278 0.000 1.110 60 M CB -0.078 32.197 32.600 -0.541 0.000 1.407 60 M HN 0.512 nan 8.290 nan 0.000 0.470 61 M N -0.036 119.521 119.600 -0.072 0.000 2.374 61 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 61 M C 0.746 177.024 176.300 -0.037 0.000 1.067 61 M CA 1.014 56.285 55.300 -0.048 0.000 1.103 61 M CB 0.167 32.755 32.600 -0.021 0.000 1.402 61 M HN 0.217 nan 8.290 nan 0.000 0.444 62 L N -0.697 120.517 121.223 -0.015 0.000 2.591 62 L HA 0.069 4.409 4.340 -0.000 0.000 0.228 62 L C 1.332 178.205 176.870 0.005 0.000 1.133 62 L CA 1.238 56.082 54.840 0.006 0.000 0.880 62 L CB -0.463 41.619 42.059 0.038 0.000 1.033 62 L HN 0.277 nan 8.230 nan 0.000 0.450 63 E N -1.803 118.382 120.200 -0.025 0.000 2.502 63 E HA 0.163 4.513 4.350 -0.000 0.000 0.206 63 E C 0.222 176.687 176.600 -0.224 0.000 0.821 63 E CA 0.016 56.386 56.400 -0.051 0.000 1.354 63 E CB 0.673 30.467 29.700 0.156 0.000 1.336 63 E HN 0.088 nan 8.360 nan 0.000 0.675 64 N N 0.736 119.303 118.700 -0.222 0.000 2.700 64 N HA 0.122 4.862 4.740 -0.000 0.000 0.242 64 N C -0.212 175.196 175.510 -0.170 0.000 1.541 64 N CA 0.098 52.978 53.050 -0.283 0.000 0.764 64 N CB 0.423 38.623 38.487 -0.479 0.000 1.319 64 N HN -0.120 nan 8.380 nan 0.000 0.518 65 K N 0.101 120.425 120.400 -0.126 0.000 2.144 65 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 65 K C 1.377 177.932 176.600 -0.075 0.000 1.047 65 K CA 1.532 57.768 56.287 -0.085 0.000 0.927 65 K CB 0.219 32.678 32.500 -0.067 0.000 0.716 65 K HN 0.441 nan 8.250 nan 0.000 0.454 66 E N 0.107 120.254 120.200 -0.089 0.000 2.110 66 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 66 E C 1.840 178.405 176.600 -0.059 0.000 0.988 66 E CA 0.852 57.210 56.400 -0.071 0.000 0.804 66 E CB 0.075 29.728 29.700 -0.078 0.000 0.745 66 E HN 0.114 nan 8.360 nan 0.000 0.458 67 L N 0.153 121.333 121.223 -0.071 0.000 2.044 67 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 67 L C 2.338 179.197 176.870 -0.019 0.000 1.075 67 L CA 1.053 55.871 54.840 -0.037 0.000 0.747 67 L CB -0.587 41.461 42.059 -0.019 0.000 0.903 67 L HN -0.039 nan 8.230 nan 0.000 0.435 68 V N -0.057 119.836 119.914 -0.036 0.000 2.233 68 V HA -0.402 3.718 4.120 -0.000 0.000 0.252 68 V C 2.563 178.658 176.094 0.001 0.000 1.063 68 V CA 2.429 64.721 62.300 -0.013 0.000 1.032 68 V CB -0.761 31.044 31.823 -0.029 0.000 0.645 68 V HN 0.420 nan 8.190 nan 0.000 0.446 69 L N -1.016 120.200 121.223 -0.012 0.000 2.131 69 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 69 L C 2.750 179.619 176.870 -0.003 0.000 1.092 69 L CA 1.673 56.509 54.840 -0.007 0.000 0.759 69 L CB -0.530 41.520 42.059 -0.015 0.000 0.903 69 L HN 0.287 nan 8.230 nan 0.000 0.435 70 R N 0.411 120.908 120.500 -0.005 0.000 2.062 70 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 70 R C 2.344 178.647 176.300 0.005 0.000 1.128 70 R CA 1.222 57.320 56.100 -0.003 0.000 0.960 70 R CB -0.174 30.123 30.300 -0.006 0.000 0.855 70 R HN 0.231 nan 8.270 nan 0.000 0.432 71 I N 1.177 121.756 120.570 0.016 0.000 2.118 71 I HA -0.377 3.793 4.170 -0.000 0.000 0.241 71 I C 2.219 178.348 176.117 0.020 0.000 1.070 71 I CA 1.481 62.797 61.300 0.026 0.000 1.327 71 I CB -0.337 37.701 38.000 0.064 0.000 1.034 71 I HN 0.223 nan 8.210 nan 0.000 0.405 72 L N -0.142 121.095 121.223 0.023 0.000 2.013 72 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 72 L C 2.626 179.503 176.870 0.011 0.000 1.073 72 L CA 1.939 56.791 54.840 0.020 0.000 0.753 72 L CB -1.340 40.730 42.059 0.019 0.000 0.890 72 L HN 0.331 nan 8.230 nan 0.000 0.432 73 T N -0.640 113.918 114.554 0.007 0.000 2.777 73 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 73 T C 2.026 176.727 174.700 0.001 0.000 1.040 73 T CA 1.190 63.291 62.100 0.003 0.000 1.141 73 T CB -0.207 68.661 68.868 0.000 0.000 0.868 73 T HN 0.064 nan 8.240 nan 0.000 0.444 74 V N 2.659 122.572 119.914 -0.001 0.000 2.323 74 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 74 V C 2.739 178.828 176.094 -0.009 0.000 1.041 74 V CA 1.915 64.210 62.300 -0.007 0.000 1.025 74 V CB -0.672 31.142 31.823 -0.014 0.000 0.656 74 V HN 0.529 nan 8.190 nan 0.000 0.451 75 R N 1.008 121.503 120.500 -0.008 0.000 2.091 75 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 75 R C 2.122 178.424 176.300 0.003 0.000 1.136 75 R CA 2.283 58.378 56.100 -0.008 0.000 0.959 75 R CB -0.679 29.619 30.300 -0.004 0.000 0.856 75 R HN 0.599 nan 8.270 nan 0.000 0.437 76 E N 0.571 120.775 120.200 0.007 0.000 2.150 76 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 76 E C 1.276 177.881 176.600 0.009 0.000 0.985 76 E CA 1.099 57.504 56.400 0.009 0.000 0.814 76 E CB 0.063 29.768 29.700 0.008 0.000 0.752 76 E HN 0.424 nan 8.360 nan 0.000 0.466 77 N N 0.593 119.298 118.700 0.007 0.000 2.106 77 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 77 N C 2.004 177.525 175.510 0.017 0.000 1.029 77 N CA 0.960 54.016 53.050 0.010 0.000 0.848 77 N CB -0.336 38.156 38.487 0.008 0.000 1.007 77 N HN 0.220 nan 8.380 nan 0.000 0.423 78 L N 0.858 122.090 121.223 0.015 0.000 1.989 78 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 78 L C 2.502 179.394 176.870 0.036 0.000 1.071 78 L CA 1.384 56.240 54.840 0.026 0.000 0.749 78 L CB -0.762 41.303 42.059 0.011 0.000 0.890 78 L HN 0.097 nan 8.230 nan 0.000 0.431 79 A N -0.109 122.727 122.820 0.027 0.000 1.927 79 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 79 A C 2.207 179.801 177.584 0.017 0.000 1.185 79 A CA 2.309 54.362 52.037 0.027 0.000 0.639 79 A CB -0.582 18.431 19.000 0.021 0.000 0.820 79 A HN 0.509 nan 8.150 nan 0.000 0.451 80 E N -1.450 118.757 120.200 0.011 0.000 2.158 80 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 80 E C 2.011 178.611 176.600 -0.001 0.000 0.982 80 E CA 0.542 56.939 56.400 -0.004 0.000 0.823 80 E CB -0.229 29.469 29.700 -0.003 0.000 0.766 80 E HN 0.611 nan 8.360 nan 0.000 0.468 81 G N -0.284 108.539 108.800 0.038 0.000 2.650 81 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.214 81 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.214 81 G C 1.309 176.309 174.900 0.168 0.000 1.136 81 G CA 0.316 45.471 45.100 0.092 0.000 0.789 81 G HN 0.118 nan 8.290 nan 0.000 0.536 82 V N -0.694 119.288 119.914 0.114 0.000 3.159 82 V HA 0.171 4.291 4.120 -0.000 0.000 0.234 82 V C 2.289 178.443 176.094 0.100 0.000 1.313 82 V CA -0.038 62.370 62.300 0.179 0.000 1.271 82 V CB 0.181 32.091 31.823 0.144 0.000 1.053 82 V HN 0.144 nan 8.190 nan 0.000 0.476 83 L N 0.883 122.121 121.223 0.026 0.000 2.051 83 L HA -0.222 4.118 4.340 -0.000 0.000 0.214 83 L C 2.410 179.241 176.870 -0.065 0.000 1.076 83 L CA 2.188 57.025 54.840 -0.004 0.000 0.758 83 L CB -0.832 41.218 42.059 -0.015 0.000 0.890 83 L HN 0.427 nan 8.230 nan 0.000 0.433 84 E N -0.718 119.365 120.200 -0.195 0.000 2.070 84 E HA -0.251 4.098 4.350 -0.000 0.000 0.197 84 E C 1.772 178.176 176.600 -0.327 0.000 1.004 84 E CA 1.494 57.686 56.400 -0.346 0.000 0.805 84 E CB -0.178 29.160 29.700 -0.603 0.000 0.744 84 E HN 0.544 nan 8.360 nan 0.000 0.451 85 F N 0.074 120.031 119.950 0.012 0.000 2.725 85 F HA 0.011 4.537 4.527 -0.000 0.000 0.303 85 F C 1.550 177.356 175.800 0.010 0.000 1.167 85 F CA -0.539 57.468 58.000 0.011 0.000 1.403 85 F CB 0.235 39.243 39.000 0.012 0.000 1.077 85 F HN 0.076 nan 8.300 nan 0.000 0.537 86 L N 0.777 122.071 121.223 0.118 0.000 2.200 86 L HA 0.148 4.487 4.340 -0.000 0.000 0.200 86 L C -0.393 176.509 176.870 0.053 0.000 1.072 86 L CA 1.111 56.002 54.840 0.086 0.000 0.787 86 L CB -1.640 40.453 42.059 0.057 0.000 0.957 86 L HN -0.113 nan 8.230 nan 0.000 0.459 87 P HA -0.144 nan 4.420 nan 0.000 0.215 87 P C 1.525 178.843 177.300 0.030 0.000 1.153 87 P CA 2.230 65.341 63.100 0.019 0.000 0.853 87 P CB 0.014 31.718 31.700 0.007 0.000 0.788 88 E N -0.233 119.997 120.200 0.050 0.000 2.031 88 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 88 E C 1.916 178.544 176.600 0.047 0.000 0.994 88 E CA 1.943 58.375 56.400 0.053 0.000 0.800 88 E CB -1.583 28.163 29.700 0.076 0.000 0.752 88 E HN 0.218 nan 8.360 nan 0.000 0.447 89 M N -0.127 119.510 119.600 0.061 0.000 2.065 89 M HA -0.142 4.338 4.480 -0.000 0.000 0.259 89 M C 2.606 178.921 176.300 0.025 0.000 1.071 89 M CA 1.807 57.133 55.300 0.044 0.000 1.109 89 M CB -0.301 32.333 32.600 0.056 0.000 1.313 89 M HN 0.302 nan 8.290 nan 0.000 0.408 90 V N 0.351 120.278 119.914 0.021 0.000 2.295 90 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 90 V C 2.304 178.398 176.094 0.001 0.000 1.049 90 V CA 1.652 63.954 62.300 0.003 0.000 1.024 90 V CB -0.708 31.110 31.823 -0.008 0.000 0.648 90 V HN 0.414 nan 8.190 nan 0.000 0.447 91 L N 0.413 121.639 121.223 0.004 0.000 2.017 91 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 91 L C 2.711 179.586 176.870 0.008 0.000 1.073 91 L CA 2.531 57.373 54.840 0.003 0.000 0.745 91 L CB -0.874 41.189 42.059 0.006 0.000 0.894 91 L HN 0.401 nan 8.230 nan 0.000 0.432 92 S N -0.944 114.763 115.700 0.012 0.000 2.353 92 S HA -0.300 4.170 4.470 -0.000 0.000 0.222 92 S C 2.215 176.820 174.600 0.009 0.000 1.035 92 S CA 2.198 60.405 58.200 0.012 0.000 1.025 92 S CB -0.579 62.630 63.200 0.014 0.000 0.902 92 S HN 0.666 nan 8.310 nan 0.000 0.440 93 Q N 0.751 120.556 119.800 0.008 0.000 2.135 93 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 93 Q C 2.204 178.210 176.000 0.010 0.000 0.981 93 Q CA 1.920 57.727 55.803 0.006 0.000 0.856 93 Q CB -1.103 27.637 28.738 0.004 0.000 0.902 93 Q HN 0.868 nan 8.270 nan 0.000 0.425 94 I N -0.077 120.499 120.570 0.010 0.000 2.163 94 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 94 I C 2.664 178.796 176.117 0.024 0.000 1.081 94 I CA 1.660 62.969 61.300 0.016 0.000 1.353 94 I CB -0.229 37.773 38.000 0.004 0.000 1.054 94 I HN 0.371 nan 8.210 nan 0.000 0.407 95 K N 0.198 120.608 120.400 0.017 0.000 2.077 95 K HA -0.319 4.001 4.320 -0.000 0.000 0.213 95 K C 2.172 178.782 176.600 0.016 0.000 1.051 95 K CA 1.808 58.105 56.287 0.017 0.000 0.929 95 K CB -0.316 32.192 32.500 0.013 0.000 0.715 95 K HN 0.416 nan 8.250 nan 0.000 0.451 96 Q N 0.310 120.116 119.800 0.010 0.000 2.046 96 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 96 Q C 2.319 178.314 176.000 -0.008 0.000 0.975 96 Q CA 1.536 57.339 55.803 -0.001 0.000 0.836 96 Q CB -0.021 28.713 28.738 -0.007 0.000 0.896 96 Q HN 0.212 nan 8.270 nan 0.000 0.428 97 S N 0.484 116.191 115.700 0.010 0.000 2.368 97 S HA -0.147 4.322 4.470 -0.000 0.000 0.225 97 S C 1.660 176.322 174.600 0.103 0.000 1.030 97 S CA 1.306 59.523 58.200 0.027 0.000 0.999 97 S CB -0.188 63.073 63.200 0.102 0.000 0.844 97 S HN 0.385 nan 8.310 nan 0.000 0.459 98 N N 1.165 119.926 118.700 0.102 0.000 2.061 98 N HA -0.079 4.661 4.740 -0.000 0.000 0.193 98 N C 1.845 177.401 175.510 0.076 0.000 1.030 98 N CA 1.526 54.637 53.050 0.102 0.000 0.856 98 N CB -1.268 37.253 38.487 0.056 0.000 1.023 98 N HN 0.529 nan 8.380 nan 0.000 0.424 99 G N 1.443 110.263 108.800 0.034 0.000 2.433 99 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 99 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 99 G C 1.521 176.421 174.900 -0.001 0.000 1.186 99 G CA 0.663 45.772 45.100 0.015 0.000 0.779 99 G HN 0.308 nan 8.290 nan 0.000 0.543 100 N N 0.485 119.158 118.700 -0.046 0.000 2.043 100 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 100 N C 1.912 177.366 175.510 -0.094 0.000 1.037 100 N CA 1.324 54.309 53.050 -0.107 0.000 0.851 100 N CB -0.673 37.692 38.487 -0.202 0.000 1.027 100 N HN 0.350 nan 8.380 nan 0.000 0.422 101 H N 1.053 120.120 119.070 -0.004 0.000 2.319 101 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 101 H C 2.272 177.598 175.328 -0.003 0.000 1.092 101 H CA 1.184 57.230 56.048 -0.005 0.000 1.302 101 H CB -0.045 29.713 29.762 -0.006 0.000 1.373 101 H HN 0.214 nan 8.280 nan 0.000 0.497 102 R N 0.446 121.017 120.500 0.119 0.000 2.082 102 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 102 R C 2.729 179.053 176.300 0.040 0.000 1.136 102 R CA 1.415 57.553 56.100 0.064 0.000 0.935 102 R CB -0.074 30.253 30.300 0.044 0.000 0.842 102 R HN 0.252 nan 8.270 nan 0.000 0.430 103 R N -0.328 120.186 120.500 0.024 0.000 2.094 103 R HA -0.166 4.173 4.340 -0.000 0.000 0.239 103 R C 2.547 178.854 176.300 0.011 0.000 1.137 103 R CA 1.823 57.930 56.100 0.011 0.000 0.943 103 R CB -0.631 29.668 30.300 -0.002 0.000 0.850 103 R HN 0.181 nan 8.270 nan 0.000 0.433 104 S N 0.955 116.661 115.700 0.010 0.000 2.369 104 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 104 S C 1.934 176.550 174.600 0.028 0.000 1.043 104 S CA 1.701 59.910 58.200 0.015 0.000 1.074 104 S CB -0.387 62.822 63.200 0.015 0.000 0.962 104 S HN 0.287 nan 8.310 nan 0.000 0.433 105 L N 1.916 123.166 121.223 0.045 0.000 1.989 105 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 105 L C 2.183 179.066 176.870 0.023 0.000 1.071 105 L CA 1.940 56.802 54.840 0.037 0.000 0.749 105 L CB -1.466 40.619 42.059 0.043 0.000 0.890 105 L HN 0.494 nan 8.230 nan 0.000 0.431 106 L N -0.077 121.159 121.223 0.021 0.000 2.127 106 L HA -0.177 4.162 4.340 -0.000 0.000 0.211 106 L C 2.960 179.836 176.870 0.011 0.000 1.089 106 L CA 1.503 56.352 54.840 0.014 0.000 0.757 106 L CB -1.221 40.846 42.059 0.013 0.000 0.899 106 L HN 0.565 nan 8.230 nan 0.000 0.434 107 E N 0.756 120.962 120.200 0.010 0.000 2.028 107 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 107 E C 2.178 178.783 176.600 0.007 0.000 0.988 107 E CA 1.188 57.593 56.400 0.007 0.000 0.799 107 E CB -0.556 29.147 29.700 0.005 0.000 0.755 107 E HN 0.422 nan 8.360 nan 0.000 0.447 108 R N 0.073 120.579 120.500 0.010 0.000 2.117 108 R HA -0.071 4.268 4.340 -0.000 0.000 0.243 108 R C 2.578 178.882 176.300 0.007 0.000 1.143 108 R CA 1.380 57.485 56.100 0.009 0.000 0.968 108 R CB -0.928 29.380 30.300 0.013 0.000 0.863 108 R HN 0.431 nan 8.270 nan 0.000 0.444 109 L N 0.908 122.135 121.223 0.008 0.000 2.043 109 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 109 L C 2.578 179.451 176.870 0.005 0.000 1.075 109 L CA 2.117 56.961 54.840 0.006 0.000 0.752 109 L CB -0.535 41.528 42.059 0.007 0.000 0.891 109 L HN 0.402 nan 8.230 nan 0.000 0.432 110 T N -4.431 110.126 114.554 0.005 0.000 3.044 110 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 110 T C 0.925 175.627 174.700 0.003 0.000 1.081 110 T CA 0.573 62.675 62.100 0.003 0.000 1.040 110 T CB -0.114 68.756 68.868 0.003 0.000 0.962 110 T HN 0.325 nan 8.240 nan 0.000 0.506 111 Q N 0.000 119.802 119.800 0.003 0.000 2.315 111 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 111 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 111 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481