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 3cuo_1_D DATA FIRST_RESID 3 DATA SEQUENCE ELAQLQASAE QAAALLKAMS HPKRLLILCM LSGSPGTSAG ELTRITGLSA DATA SEQUENCE SATSQHLARM RDEGLIDSQR DAQRILYSIK NEAVNAIIAT LKNV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 0.001 0.000 1.382 3 E CA 0.000 56.400 56.400 0.000 0.000 0.976 3 E CB 0.000 29.700 29.700 0.000 0.000 0.812 4 L N 2.114 123.337 121.223 0.000 0.000 1.989 4 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 4 L C 2.353 179.223 176.870 0.001 0.000 1.071 4 L CA 2.562 57.402 54.840 0.000 0.000 0.749 4 L CB -0.413 41.646 42.059 0.000 0.000 0.890 4 L HN 0.191 nan 8.230 nan 0.000 0.431 5 A N -0.959 121.861 122.820 0.001 0.000 1.971 5 A HA -0.370 3.950 4.320 -0.000 0.000 0.222 5 A C 2.264 179.849 177.584 0.001 0.000 1.182 5 A CA 2.382 54.419 52.037 0.001 0.000 0.649 5 A CB -0.813 18.188 19.000 0.001 0.000 0.818 5 A HN 0.716 nan 8.150 nan 0.000 0.458 6 Q N -1.281 118.519 119.800 0.001 0.000 1.994 6 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 6 Q C 1.936 177.936 176.000 0.001 0.000 0.976 6 Q CA 1.328 57.131 55.803 0.001 0.000 0.828 6 Q CB -0.255 28.483 28.738 0.001 0.000 0.894 6 Q HN 0.478 nan 8.270 nan 0.000 0.432 7 L N 0.938 122.161 121.223 0.001 0.000 1.997 7 L HA -0.300 4.040 4.340 -0.000 0.000 0.216 7 L C 2.460 179.331 176.870 0.001 0.000 1.074 7 L CA 2.239 57.079 54.840 0.001 0.000 0.763 7 L CB -1.385 40.675 42.059 0.000 0.000 0.890 7 L HN 0.412 nan 8.230 nan 0.000 0.434 8 Q N -0.894 118.906 119.800 0.001 0.000 1.975 8 Q HA -0.230 4.109 4.340 -0.000 0.000 0.205 8 Q C 2.227 178.227 176.000 0.001 0.000 0.990 8 Q CA 2.188 57.991 55.803 0.001 0.000 0.845 8 Q CB -0.241 28.497 28.738 0.001 0.000 0.913 8 Q HN 0.439 nan 8.270 nan 0.000 0.420 9 A N 0.388 123.209 122.820 0.001 0.000 1.903 9 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 9 A C 2.302 179.886 177.584 0.001 0.000 1.191 9 A CA 2.292 54.330 52.037 0.001 0.000 0.638 9 A CB -1.121 17.880 19.000 0.001 0.000 0.823 9 A HN 0.544 nan 8.150 nan 0.000 0.451 10 S N -0.266 115.435 115.700 0.001 0.000 2.400 10 S HA -0.080 4.389 4.470 -0.000 0.000 0.232 10 S C 2.184 176.785 174.600 0.001 0.000 1.025 10 S CA 1.256 59.456 58.200 0.001 0.000 0.993 10 S CB -0.467 62.733 63.200 0.001 0.000 0.808 10 S HN 0.854 nan 8.310 nan 0.000 0.478 11 A N 1.323 124.144 122.820 0.001 0.000 1.929 11 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 11 A C 2.007 179.592 177.584 0.001 0.000 1.176 11 A CA 1.517 53.555 52.037 0.001 0.000 0.628 11 A CB -0.469 18.531 19.000 0.001 0.000 0.816 11 A HN 0.595 nan 8.150 nan 0.000 0.444 12 E N -0.869 119.332 120.200 0.001 0.000 2.285 12 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 12 E C 1.850 178.451 176.600 0.002 0.000 0.997 12 E CA 0.660 57.061 56.400 0.002 0.000 0.845 12 E CB -0.036 29.665 29.700 0.002 0.000 0.782 12 E HN 0.499 nan 8.360 nan 0.000 0.491 13 Q N 0.113 119.914 119.800 0.002 0.000 2.083 13 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 13 Q C 2.128 178.129 176.000 0.002 0.000 0.969 13 Q CA 1.405 57.210 55.803 0.002 0.000 0.838 13 Q CB -0.332 28.407 28.738 0.002 0.000 0.900 13 Q HN 0.389 nan 8.270 nan 0.000 0.436 14 A N 1.121 123.942 122.820 0.002 0.000 1.898 14 A HA -0.066 4.253 4.320 -0.000 0.000 0.216 14 A C 2.341 179.926 177.584 0.001 0.000 1.181 14 A CA 1.878 53.916 52.037 0.001 0.000 0.620 14 A CB -0.751 18.249 19.000 0.001 0.000 0.819 14 A HN 0.346 nan 8.150 nan 0.000 0.442 15 A N 0.112 122.932 122.820 0.001 0.000 1.892 15 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 15 A C 2.540 180.125 177.584 0.002 0.000 1.188 15 A CA 2.583 54.621 52.037 0.001 0.000 0.631 15 A CB -1.213 17.787 19.000 0.001 0.000 0.822 15 A HN 1.165 nan 8.150 nan 0.000 0.447 16 A N -0.566 122.256 122.820 0.003 0.000 1.873 16 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 16 A C 2.168 179.754 177.584 0.003 0.000 1.193 16 A CA 2.001 54.040 52.037 0.003 0.000 0.629 16 A CB -0.800 18.203 19.000 0.004 0.000 0.826 16 A HN 0.784 nan 8.150 nan 0.000 0.447 17 L N -0.967 120.257 121.223 0.002 0.000 2.012 17 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 17 L C 2.238 179.108 176.870 0.000 0.000 1.073 17 L CA 1.770 56.611 54.840 0.001 0.000 0.748 17 L CB -0.764 41.296 42.059 0.001 0.000 0.891 17 L HN 0.287 nan 8.230 nan 0.000 0.431 18 L N -0.215 121.008 121.223 -0.000 0.000 2.042 18 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 18 L C 2.591 179.460 176.870 -0.001 0.000 1.076 18 L CA 2.040 56.879 54.840 -0.002 0.000 0.749 18 L CB -1.071 40.987 42.059 -0.002 0.000 0.893 18 L HN 0.371 nan 8.230 nan 0.000 0.432 19 K N -0.207 120.195 120.400 0.002 0.000 2.057 19 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 19 K C 2.022 178.628 176.600 0.011 0.000 1.050 19 K CA 1.502 57.793 56.287 0.007 0.000 0.935 19 K CB -0.509 31.996 32.500 0.008 0.000 0.715 19 K HN 0.197 nan 8.250 nan 0.000 0.439 20 A N 0.679 123.502 122.820 0.006 0.000 1.948 20 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 20 A C 2.160 179.741 177.584 -0.005 0.000 1.177 20 A CA 2.109 54.147 52.037 0.001 0.000 0.636 20 A CB -0.559 18.440 19.000 -0.001 0.000 0.815 20 A HN 0.452 nan 8.150 nan 0.000 0.449 21 M N 0.286 119.883 119.600 -0.005 0.000 2.558 21 M HA -0.053 4.427 4.480 -0.000 0.000 0.255 21 M C 2.012 178.307 176.300 -0.008 0.000 1.113 21 M CA 1.088 56.381 55.300 -0.012 0.000 1.097 21 M CB -0.054 32.539 32.600 -0.011 0.000 1.426 21 M HN 0.579 nan 8.290 nan 0.000 0.488 22 S N -1.384 114.317 115.700 0.002 0.000 2.489 22 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 22 S C 0.856 175.450 174.600 -0.011 0.000 0.995 22 S CA 0.186 58.382 58.200 -0.007 0.000 0.934 22 S CB -0.637 62.557 63.200 -0.010 0.000 0.771 22 S HN 0.461 nan 8.310 nan 0.000 0.522 23 H N 4.511 123.539 119.070 -0.069 0.000 3.046 23 H HA 0.107 4.663 4.556 0.000 0.000 0.303 23 H C -1.520 173.755 175.328 -0.088 0.000 1.002 23 H CA -1.130 54.870 56.048 -0.078 0.000 1.460 23 H CB 1.136 30.825 29.762 -0.122 0.000 1.493 23 H HN 0.120 nan 8.280 nan 0.000 0.559 24 P HA -0.170 nan 4.420 nan 0.000 0.218 24 P C 0.886 178.198 177.300 0.020 0.000 1.146 24 P CA 1.474 64.509 63.100 -0.108 0.000 0.813 24 P CB 0.383 31.989 31.700 -0.156 0.000 0.778 25 K N -0.556 119.969 120.400 0.209 0.000 2.186 25 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 25 K C 2.468 179.046 176.600 -0.037 0.000 1.052 25 K CA 0.492 56.883 56.287 0.172 0.000 0.965 25 K CB -0.063 32.653 32.500 0.360 0.000 0.746 25 K HN 0.010 nan 8.250 nan 0.000 0.457 26 R N 0.686 121.068 120.500 -0.197 0.000 2.081 26 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 26 R C 2.238 178.485 176.300 -0.088 0.000 1.131 26 R CA 1.157 57.114 56.100 -0.239 0.000 0.960 26 R CB -0.326 29.832 30.300 -0.237 0.000 0.856 26 R HN 0.154 nan 8.270 nan 0.000 0.436 27 L N 0.273 121.471 121.223 -0.042 0.000 2.056 27 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 27 L C 2.332 179.193 176.870 -0.017 0.000 1.078 27 L CA 0.518 55.342 54.840 -0.027 0.000 0.749 27 L CB -0.333 41.713 42.059 -0.023 0.000 0.901 27 L HN 0.193 nan 8.230 nan 0.000 0.433 28 L N 0.273 121.492 121.223 -0.007 0.000 2.042 28 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 28 L C 2.288 179.158 176.870 -0.000 0.000 1.076 28 L CA 1.789 56.630 54.840 0.002 0.000 0.749 28 L CB -0.536 41.532 42.059 0.014 0.000 0.893 28 L HN 0.129 nan 8.230 nan 0.000 0.432 29 I N -1.230 119.336 120.570 -0.007 0.000 2.179 29 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 29 I C 2.387 178.497 176.117 -0.012 0.000 1.088 29 I CA 1.264 62.557 61.300 -0.012 0.000 1.357 29 I CB -0.290 37.693 38.000 -0.028 0.000 1.051 29 I HN 0.227 nan 8.210 nan 0.000 0.409 30 L N -0.324 120.887 121.223 -0.019 0.000 2.083 30 L HA -0.240 4.099 4.340 -0.000 0.000 0.209 30 L C 2.646 179.516 176.870 -0.001 0.000 1.083 30 L CA 1.044 55.879 54.840 -0.009 0.000 0.752 30 L CB -0.610 41.440 42.059 -0.015 0.000 0.899 30 L HN 0.416 nan 8.230 nan 0.000 0.433 31 C N -0.699 118.599 119.300 -0.002 0.000 2.435 31 C HA -0.109 4.351 4.460 -0.000 0.000 0.279 31 C C 2.770 177.763 174.990 0.006 0.000 1.321 31 C CA 0.396 59.415 59.018 0.001 0.000 1.752 31 C CB -0.507 27.233 27.740 -0.000 0.000 1.959 31 C HN 0.493 nan 8.230 nan 0.000 0.500 32 M N 0.152 119.756 119.600 0.007 0.000 2.419 32 M HA 0.096 4.576 4.480 -0.000 0.000 0.264 32 M C 1.795 178.106 176.300 0.018 0.000 1.082 32 M CA 1.177 56.484 55.300 0.012 0.000 1.119 32 M CB -0.913 31.694 32.600 0.012 0.000 1.398 32 M HN 0.388 nan 8.290 nan 0.000 0.453 33 L N -1.133 120.102 121.223 0.020 0.000 2.446 33 L HA 0.066 4.406 4.340 -0.000 0.000 0.219 33 L C 1.177 178.063 176.870 0.026 0.000 1.116 33 L CA -0.142 54.717 54.840 0.031 0.000 0.844 33 L CB -0.225 41.859 42.059 0.040 0.000 0.970 33 L HN 0.061 nan 8.230 nan 0.000 0.457 34 S N 0.272 115.983 115.700 0.018 0.000 2.629 34 S HA 0.154 4.623 4.470 -0.000 0.000 0.302 34 S C 1.443 176.052 174.600 0.015 0.000 1.244 34 S CA 0.678 58.886 58.200 0.015 0.000 1.098 34 S CB 0.207 63.413 63.200 0.009 0.000 0.858 34 S HN 0.622 nan 8.310 nan 0.000 0.502 35 G N 4.387 113.197 108.800 0.016 0.000 2.771 35 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.239 35 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.239 35 G C 0.575 175.485 174.900 0.016 0.000 1.087 35 G CA 0.778 45.886 45.100 0.014 0.000 0.712 35 G HN 0.963 nan 8.290 nan 0.000 0.541 36 S N 3.525 119.235 115.700 0.017 0.000 2.784 36 S HA 0.309 4.778 4.470 -0.000 0.000 0.322 36 S C -0.948 173.666 174.600 0.023 0.000 1.234 36 S CA 0.221 58.432 58.200 0.019 0.000 1.064 36 S CB 0.842 64.054 63.200 0.020 0.000 0.787 36 S HN 0.594 nan 8.310 nan 0.000 0.506 37 P HA 0.095 nan 4.420 nan 0.000 0.274 37 P C 0.516 177.831 177.300 0.024 0.000 1.264 37 P CA -0.406 62.704 63.100 0.017 0.000 0.795 37 P CB 0.042 31.748 31.700 0.010 0.000 1.064 38 G N 0.120 108.931 108.800 0.018 0.000 2.281 38 G HA2 0.126 4.085 3.960 -0.000 0.000 0.236 38 G HA3 0.126 4.085 3.960 -0.000 0.000 0.236 38 G C -0.335 174.592 174.900 0.044 0.000 1.053 38 G CA 0.241 45.354 45.100 0.022 0.000 0.874 38 G HN 0.543 nan 8.290 nan 0.000 0.450 39 T N 0.632 115.238 114.554 0.087 0.000 2.903 39 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 39 T C 0.278 175.080 174.700 0.170 0.000 1.093 39 T CA -0.152 62.007 62.100 0.098 0.000 1.002 39 T CB 1.761 70.681 68.868 0.087 0.000 1.127 39 T HN 0.994 nan 8.240 nan 0.000 0.488 40 S N 0.963 116.742 115.700 0.132 0.000 2.617 40 S HA 0.648 5.117 4.470 -0.000 0.000 0.283 40 S C 1.666 176.357 174.600 0.151 0.000 1.189 40 S CA -0.233 58.065 58.200 0.164 0.000 1.036 40 S CB 1.234 64.487 63.200 0.089 0.000 1.014 40 S HN 0.869 nan 8.310 nan 0.000 0.522 41 A N 3.218 126.148 122.820 0.182 0.000 1.892 41 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 41 A C 2.148 179.754 177.584 0.037 0.000 1.188 41 A CA 2.163 54.240 52.037 0.066 0.000 0.631 41 A CB -1.875 17.170 19.000 0.076 0.000 0.822 41 A HN 1.234 nan 8.150 nan 0.000 0.447 42 G N -0.670 108.159 108.800 0.048 0.000 2.433 42 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 42 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 42 G C 1.477 176.394 174.900 0.028 0.000 1.186 42 G CA 1.201 46.319 45.100 0.030 0.000 0.779 42 G HN 0.710 nan 8.290 nan 0.000 0.543 43 E N 0.217 120.439 120.200 0.037 0.000 2.023 43 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 43 E C 2.544 179.160 176.600 0.027 0.000 1.003 43 E CA 1.003 57.422 56.400 0.032 0.000 0.809 43 E CB -0.360 29.363 29.700 0.038 0.000 0.755 43 E HN 0.401 nan 8.360 nan 0.000 0.449 44 L N 0.582 121.823 121.223 0.031 0.000 2.051 44 L HA -0.241 4.098 4.340 -0.000 0.000 0.214 44 L C 2.717 179.593 176.870 0.010 0.000 1.076 44 L CA 1.821 56.672 54.840 0.018 0.000 0.758 44 L CB -0.727 41.334 42.059 0.003 0.000 0.890 44 L HN 0.306 nan 8.230 nan 0.000 0.433 45 T N -0.976 113.582 114.554 0.008 0.000 2.788 45 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 45 T C 1.996 176.701 174.700 0.009 0.000 1.044 45 T CA 1.153 63.256 62.100 0.005 0.000 1.139 45 T CB -0.105 68.763 68.868 0.001 0.000 0.867 45 T HN 0.313 nan 8.240 nan 0.000 0.454 46 R N 0.851 121.358 120.500 0.012 0.000 2.070 46 R HA 0.054 4.394 4.340 -0.000 0.000 0.227 46 R C 2.560 178.868 176.300 0.012 0.000 1.147 46 R CA 1.599 57.706 56.100 0.011 0.000 0.924 46 R CB -0.564 29.744 30.300 0.013 0.000 0.827 46 R HN 0.514 nan 8.270 nan 0.000 0.431 47 I N -0.215 120.363 120.570 0.014 0.000 3.334 47 I HA -0.006 4.163 4.170 -0.000 0.000 0.282 47 I C 1.130 177.254 176.117 0.013 0.000 1.313 47 I CA 1.336 62.644 61.300 0.013 0.000 1.396 47 I CB -0.136 37.873 38.000 0.014 0.000 1.054 47 I HN 0.140 nan 8.210 nan 0.000 0.495 48 T N -3.137 111.425 114.554 0.014 0.000 3.084 48 T HA 0.398 4.748 4.350 -0.000 0.000 0.270 48 T C 1.394 176.104 174.700 0.017 0.000 1.008 48 T CA 0.250 62.359 62.100 0.016 0.000 0.900 48 T CB 0.166 69.045 68.868 0.019 0.000 1.084 48 T HN 0.612 nan 8.240 nan 0.000 0.538 49 G N 1.449 110.257 108.800 0.014 0.000 2.283 49 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.280 49 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.280 49 G C -0.216 174.693 174.900 0.015 0.000 1.029 49 G CA 0.653 45.761 45.100 0.013 0.000 0.840 49 G HN 0.722 nan 8.290 nan 0.000 0.505 50 L N 0.110 121.342 121.223 0.015 0.000 2.304 50 L HA 0.782 5.122 4.340 -0.000 0.000 0.268 50 L C 1.031 177.902 176.870 0.003 0.000 1.010 50 L CA -0.417 54.432 54.840 0.016 0.000 0.813 50 L CB 1.708 43.782 42.059 0.026 0.000 1.315 50 L HN 0.351 nan 8.230 nan 0.000 0.445 51 S N 0.942 116.638 115.700 -0.006 0.000 2.523 51 S HA 0.373 4.843 4.470 -0.000 0.000 0.275 51 S C 0.814 175.398 174.600 -0.026 0.000 1.281 51 S CA -0.190 58.000 58.200 -0.016 0.000 1.050 51 S CB 1.539 64.725 63.200 -0.022 0.000 0.937 51 S HN 0.783 nan 8.310 nan 0.000 0.492 52 A N 3.313 126.122 122.820 -0.019 0.000 1.859 52 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 52 A C 2.012 179.577 177.584 -0.032 0.000 1.198 52 A CA 1.879 53.904 52.037 -0.019 0.000 0.629 52 A CB -1.251 17.744 19.000 -0.009 0.000 0.830 52 A HN 0.833 nan 8.150 nan 0.000 0.446 53 S N -1.232 114.448 115.700 -0.034 0.000 2.871 53 S HA 0.467 4.937 4.470 -0.000 0.000 0.254 53 S C 0.848 175.405 174.600 -0.072 0.000 1.088 53 S CA 0.538 58.712 58.200 -0.043 0.000 1.166 53 S CB -0.488 62.693 63.200 -0.033 0.000 0.826 53 S HN 0.786 nan 8.310 nan 0.000 0.471 54 A N -0.473 122.293 122.820 -0.090 0.000 1.895 54 A HA 0.206 4.526 4.320 -0.000 0.000 0.198 54 A C 1.866 179.338 177.584 -0.186 0.000 1.709 54 A CA 0.317 52.262 52.037 -0.154 0.000 1.194 54 A CB -0.408 18.515 19.000 -0.128 0.000 1.260 54 A HN 0.460 nan 8.150 nan 0.000 0.441 55 T N 0.277 114.769 114.554 -0.104 0.000 2.812 55 T HA -0.071 4.278 4.350 -0.000 0.000 0.264 55 T C 1.986 176.623 174.700 -0.106 0.000 1.042 55 T CA 1.753 63.805 62.100 -0.081 0.000 1.140 55 T CB -0.281 68.557 68.868 -0.051 0.000 0.870 55 T HN 0.299 nan 8.240 nan 0.000 0.445 56 S N 1.151 116.800 115.700 -0.084 0.000 2.461 56 S HA -0.165 4.304 4.470 -0.000 0.000 0.246 56 S C 1.986 176.539 174.600 -0.079 0.000 1.007 56 S CA 1.138 59.299 58.200 -0.065 0.000 0.976 56 S CB -0.254 62.926 63.200 -0.033 0.000 0.763 56 S HN 0.554 nan 8.310 nan 0.000 0.508 57 Q N -0.479 119.252 119.800 -0.116 0.000 2.080 57 Q HA 0.048 4.388 4.340 -0.000 0.000 0.195 57 Q C 1.827 177.777 176.000 -0.083 0.000 0.989 57 Q CA 0.473 56.200 55.803 -0.128 0.000 0.838 57 Q CB -0.404 28.202 28.738 -0.220 0.000 0.915 57 Q HN 0.424 nan 8.270 nan 0.000 0.482 58 H N 0.977 119.978 119.070 -0.115 0.000 2.450 58 H HA -0.204 4.352 4.556 -0.001 0.000 0.291 58 H C 2.035 177.276 175.328 -0.145 0.000 1.128 58 H CA 1.388 57.359 56.048 -0.127 0.000 1.203 58 H CB -0.371 29.317 29.762 -0.125 0.000 1.356 58 H HN 0.195 nan 8.280 nan 0.000 0.503 59 L N -0.703 120.466 121.223 -0.090 0.000 2.007 59 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 59 L C 2.883 179.673 176.870 -0.133 0.000 1.073 59 L CA 0.965 55.636 54.840 -0.282 0.000 0.744 59 L CB -0.606 41.061 42.059 -0.655 0.000 0.898 59 L HN 0.209 nan 8.230 nan 0.000 0.435 60 A N -0.292 122.494 122.820 -0.057 0.000 1.940 60 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 60 A C 2.414 180.015 177.584 0.028 0.000 1.176 60 A CA 1.384 53.440 52.037 0.031 0.000 0.631 60 A CB -0.418 18.599 19.000 0.028 0.000 0.814 60 A HN 0.246 nan 8.150 nan 0.000 0.446 61 R N -1.141 119.365 120.500 0.010 0.000 2.062 61 R HA 0.068 4.408 4.340 -0.000 0.000 0.229 61 R C 2.171 178.482 176.300 0.018 0.000 1.128 61 R CA 1.431 57.542 56.100 0.018 0.000 0.960 61 R CB -0.593 29.723 30.300 0.027 0.000 0.855 61 R HN 0.610 nan 8.270 nan 0.000 0.432 62 M N -0.159 119.446 119.600 0.009 0.000 2.296 62 M HA -0.125 4.355 4.480 -0.000 0.000 0.265 62 M C 2.349 178.666 176.300 0.028 0.000 1.064 62 M CA 1.251 56.553 55.300 0.003 0.000 1.109 62 M CB -0.165 32.422 32.600 -0.023 0.000 1.396 62 M HN 0.042 nan 8.290 nan 0.000 0.430 63 R N 0.448 120.979 120.500 0.052 0.000 2.073 63 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 63 R C 1.376 177.712 176.300 0.059 0.000 1.120 63 R CA 1.601 57.755 56.100 0.090 0.000 0.967 63 R CB -0.113 30.288 30.300 0.168 0.000 0.862 63 R HN 0.286 nan 8.270 nan 0.000 0.436 64 D N 0.876 121.304 120.400 0.046 0.000 2.149 64 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 64 D C 1.305 177.619 176.300 0.024 0.000 0.990 64 D CA 1.377 55.396 54.000 0.032 0.000 0.839 64 D CB -0.090 40.725 40.800 0.025 0.000 0.948 64 D HN 0.470 nan 8.370 nan 0.000 0.460 65 E N -0.424 119.789 120.200 0.022 0.000 2.481 65 E HA 0.167 4.516 4.350 -0.000 0.000 0.195 65 E C 1.167 177.777 176.600 0.017 0.000 1.047 65 E CA 0.360 56.769 56.400 0.016 0.000 0.867 65 E CB 0.257 29.964 29.700 0.011 0.000 0.858 65 E HN 0.276 nan 8.360 nan 0.000 0.513 66 G N 1.054 109.868 108.800 0.023 0.000 2.143 66 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 66 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 66 G C 0.701 175.614 174.900 0.022 0.000 0.991 66 G CA 0.204 45.318 45.100 0.024 0.000 0.689 66 G HN 0.185 nan 8.290 nan 0.000 0.522 67 L N 0.096 121.331 121.223 0.021 0.000 2.240 67 L HA 0.434 4.773 4.340 -0.000 0.000 0.211 67 L C 1.751 178.638 176.870 0.027 0.000 1.106 67 L CA 1.799 56.649 54.840 0.016 0.000 0.793 67 L CB -0.083 41.978 42.059 0.004 0.000 0.927 67 L HN 0.719 nan 8.230 nan 0.000 0.446 68 I N -4.310 116.288 120.570 0.046 0.000 3.191 68 I HA 0.592 4.762 4.170 -0.000 0.000 0.313 68 I C -1.499 174.677 176.117 0.097 0.000 1.193 68 I CA -0.912 60.433 61.300 0.075 0.000 0.968 68 I CB 2.475 40.533 38.000 0.097 0.000 1.262 68 I HN -0.078 nan 8.210 nan 0.000 0.456 69 D N 1.650 122.114 120.400 0.107 0.000 2.867 69 D HA 0.581 5.220 4.640 -0.000 0.000 0.308 69 D C -1.298 175.033 176.300 0.052 0.000 1.202 69 D CA -0.336 53.722 54.000 0.097 0.000 1.035 69 D CB 1.671 42.497 40.800 0.042 0.000 1.427 69 D HN 0.782 nan 8.370 nan 0.000 0.570 70 S N -1.443 114.215 115.700 -0.070 0.000 2.549 70 S HA 0.692 5.161 4.470 -0.000 0.000 0.280 70 S C -0.767 173.721 174.600 -0.186 0.000 1.109 70 S CA -0.797 57.233 58.200 -0.283 0.000 0.905 70 S CB 2.532 65.426 63.200 -0.510 0.000 1.081 70 S HN 0.560 nan 8.310 nan 0.000 0.477 71 Q N 0.307 119.984 119.800 -0.204 0.000 2.456 71 Q HA 0.494 4.834 4.340 -0.000 0.000 0.284 71 Q C -1.142 174.776 176.000 -0.137 0.000 1.061 71 Q CA -0.942 54.784 55.803 -0.129 0.000 0.799 71 Q CB 2.438 31.128 28.738 -0.081 0.000 1.445 71 Q HN 0.630 nan 8.270 nan 0.000 0.411 72 R N 1.143 121.588 120.500 -0.092 0.000 2.368 72 R HA 0.426 4.765 4.340 -0.000 0.000 0.302 72 R C -1.147 175.123 176.300 -0.051 0.000 1.002 72 R CA -0.476 55.581 56.100 -0.073 0.000 0.929 72 R CB 0.907 31.173 30.300 -0.056 0.000 1.073 72 R HN 0.559 nan 8.270 nan 0.000 0.464 73 D N 0.483 120.857 120.400 -0.043 0.000 2.966 73 D HA 0.260 4.900 4.640 -0.000 0.000 0.222 73 D C -0.398 175.889 176.300 -0.021 0.000 1.292 73 D CA -0.156 53.826 54.000 -0.029 0.000 0.907 73 D CB 1.502 42.285 40.800 -0.029 0.000 1.621 73 D HN 0.623 nan 8.370 nan 0.000 0.557 74 A N 3.930 126.741 122.820 -0.015 0.000 2.665 74 A HA -0.243 4.077 4.320 -0.000 0.000 0.301 74 A C 0.930 178.507 177.584 -0.011 0.000 1.509 74 A CA 1.835 53.866 52.037 -0.010 0.000 0.789 74 A CB -1.490 17.506 19.000 -0.007 0.000 1.024 74 A HN 0.767 nan 8.150 nan 0.000 0.460 75 Q N -3.478 116.314 119.800 -0.015 0.000 2.465 75 Q HA -0.201 4.138 4.340 -0.000 0.000 0.248 75 Q C 0.083 176.073 176.000 -0.016 0.000 0.819 75 Q CA 2.125 57.919 55.803 -0.015 0.000 1.219 75 Q CB -1.541 27.192 28.738 -0.009 0.000 1.472 75 Q HN 0.980 nan 8.270 nan 0.000 0.630 76 R N 0.068 120.555 120.500 -0.021 0.000 2.589 76 R HA 0.618 4.958 4.340 -0.000 0.000 0.293 76 R C 0.269 176.539 176.300 -0.049 0.000 0.963 76 R CA -0.874 55.214 56.100 -0.020 0.000 0.905 76 R CB 1.036 31.331 30.300 -0.008 0.000 1.144 76 R HN 0.036 nan 8.270 nan 0.000 0.459 77 I N 4.814 125.350 120.570 -0.057 0.000 2.363 77 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 77 I C -0.141 175.845 176.117 -0.218 0.000 1.075 77 I CA 0.138 61.344 61.300 -0.156 0.000 1.333 77 I CB 0.294 38.211 38.000 -0.138 0.000 1.415 77 I HN 0.276 nan 8.210 nan 0.000 0.502 78 L N 7.187 128.243 121.223 -0.278 0.000 2.329 78 L HA 0.488 4.828 4.340 -0.000 0.000 0.279 78 L C -0.883 175.769 176.870 -0.362 0.000 1.014 78 L CA -0.823 53.897 54.840 -0.200 0.000 0.814 78 L CB 1.314 43.329 42.059 -0.073 0.000 1.257 78 L HN 0.394 nan 8.230 nan 0.000 0.424 79 Y N 0.881 121.185 120.300 0.006 0.000 2.420 79 Y HA 0.586 5.136 4.550 -0.000 0.000 0.334 79 Y C 0.474 176.378 175.900 0.006 0.000 1.094 79 Y CA -0.405 57.699 58.100 0.007 0.000 1.126 79 Y CB 2.219 40.685 38.460 0.010 0.000 1.217 79 Y HN 0.616 nan 8.280 nan 0.000 0.462 80 S N 1.235 117.025 115.700 0.149 0.000 2.625 80 S HA 0.631 5.100 4.470 -0.000 0.000 0.271 80 S C -1.337 173.309 174.600 0.077 0.000 1.161 80 S CA -1.059 57.194 58.200 0.088 0.000 0.820 80 S CB 0.910 64.137 63.200 0.045 0.000 1.137 80 S HN 0.515 nan 8.310 nan 0.000 0.470 81 I N 2.104 122.704 120.570 0.051 0.000 2.416 81 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 81 I C 1.337 177.472 176.117 0.030 0.000 1.051 81 I CA -0.380 60.944 61.300 0.039 0.000 1.375 81 I CB 1.183 39.199 38.000 0.026 0.000 1.407 81 I HN 0.923 nan 8.210 nan 0.000 0.516 82 K N 5.919 126.337 120.400 0.031 0.000 2.078 82 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 82 K C 1.044 177.654 176.600 0.017 0.000 1.043 82 K CA 0.476 56.777 56.287 0.023 0.000 0.960 82 K CB 0.185 32.701 32.500 0.027 0.000 0.761 82 K HN 0.577 nan 8.250 nan 0.000 0.448 83 N N 1.561 120.270 118.700 0.016 0.000 2.458 83 N HA -0.073 4.667 4.740 -0.000 0.000 0.270 83 N C 0.268 175.783 175.510 0.009 0.000 1.102 83 N CA 0.179 53.236 53.050 0.011 0.000 0.967 83 N CB 1.325 39.819 38.487 0.011 0.000 1.078 83 N HN 0.321 nan 8.380 nan 0.000 0.471 84 E N 3.570 123.774 120.200 0.007 0.000 2.038 84 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 84 E C 1.604 178.207 176.600 0.005 0.000 1.000 84 E CA 1.492 57.895 56.400 0.006 0.000 0.803 84 E CB -0.054 29.649 29.700 0.005 0.000 0.750 84 E HN 0.755 nan 8.360 nan 0.000 0.448 85 A N 0.515 123.338 122.820 0.004 0.000 1.927 85 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 85 A C 2.413 179.999 177.584 0.003 0.000 1.185 85 A CA 1.923 53.962 52.037 0.003 0.000 0.639 85 A CB -0.847 18.155 19.000 0.003 0.000 0.820 85 A HN 0.255 nan 8.150 nan 0.000 0.451 86 V N 0.045 119.962 119.914 0.004 0.000 2.358 86 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 86 V C 2.224 178.320 176.094 0.004 0.000 1.047 86 V CA 2.272 64.574 62.300 0.003 0.000 1.035 86 V CB -1.169 30.656 31.823 0.005 0.000 0.658 86 V HN 0.662 nan 8.190 nan 0.000 0.452 87 N N 0.055 118.759 118.700 0.006 0.000 2.058 87 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 87 N C 1.956 177.469 175.510 0.004 0.000 1.037 87 N CA 1.453 54.507 53.050 0.006 0.000 0.848 87 N CB -0.339 38.152 38.487 0.008 0.000 1.021 87 N HN 0.458 nan 8.380 nan 0.000 0.422 88 A N 1.469 124.291 122.820 0.003 0.000 1.859 88 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 88 A C 2.090 179.675 177.584 0.001 0.000 1.198 88 A CA 1.229 53.267 52.037 0.002 0.000 0.629 88 A CB -0.847 18.154 19.000 0.002 0.000 0.830 88 A HN 0.234 nan 8.150 nan 0.000 0.446 89 I N 0.095 120.665 120.570 0.000 0.000 2.118 89 I HA -0.261 3.908 4.170 -0.000 0.000 0.241 89 I C 2.446 178.562 176.117 -0.002 0.000 1.070 89 I CA 1.515 62.814 61.300 -0.001 0.000 1.327 89 I CB -0.921 37.078 38.000 -0.002 0.000 1.034 89 I HN 0.278 nan 8.210 nan 0.000 0.405 90 I N 1.030 121.599 120.570 -0.001 0.000 2.286 90 I HA -0.239 3.930 4.170 -0.000 0.000 0.248 90 I C 2.886 179.003 176.117 -0.000 0.000 1.115 90 I CA 1.401 62.700 61.300 -0.002 0.000 1.392 90 I CB -1.312 36.688 38.000 -0.000 0.000 1.065 90 I HN 0.156 nan 8.210 nan 0.000 0.418 91 A N 0.906 123.727 122.820 0.001 0.000 1.849 91 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 91 A C 2.428 180.012 177.584 0.000 0.000 1.202 91 A CA 2.882 54.920 52.037 0.001 0.000 0.629 91 A CB -1.333 17.669 19.000 0.002 0.000 0.834 91 A HN 0.377 nan 8.150 nan 0.000 0.447 92 T N 0.557 115.111 114.554 -0.000 0.000 2.649 92 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 92 T C 1.722 176.420 174.700 -0.002 0.000 1.036 92 T CA 1.709 63.808 62.100 -0.001 0.000 1.157 92 T CB -0.519 68.348 68.868 -0.002 0.000 0.861 92 T HN 0.353 nan 8.240 nan 0.000 0.445 93 L N 0.044 121.265 121.223 -0.003 0.000 2.265 93 L HA -0.042 4.298 4.340 -0.000 0.000 0.215 93 L C 2.566 179.434 176.870 -0.004 0.000 1.117 93 L CA 1.190 56.027 54.840 -0.004 0.000 0.782 93 L CB -0.245 41.811 42.059 -0.006 0.000 0.914 93 L HN 0.169 nan 8.230 nan 0.000 0.441 94 K N -0.627 119.772 120.400 -0.002 0.000 2.355 94 K HA 0.038 4.358 4.320 -0.000 0.000 0.198 94 K C 0.830 177.429 176.600 -0.001 0.000 1.039 94 K CA 0.022 56.308 56.287 -0.002 0.000 1.075 94 K CB 0.434 32.933 32.500 -0.001 0.000 0.870 94 K HN 0.111 nan 8.250 nan 0.000 0.540 95 N N 0.321 119.020 118.700 -0.001 0.000 2.370 95 N HA 0.030 4.770 4.740 -0.000 0.000 0.198 95 N C -0.642 174.867 175.510 -0.002 0.000 1.156 95 N CA 0.026 53.076 53.050 -0.001 0.000 0.839 95 N CB 0.537 39.024 38.487 -0.000 0.000 0.989 95 N HN -0.147 nan 8.380 nan 0.000 0.468 96 V N 0.000 119.913 119.914 -0.002 0.000 2.409 96 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 96 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 96 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 96 V HN 0.000 nan 8.190 nan 0.000 0.556