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 1ci4_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTSQKHRDFV AEPXGEKPVG SLAGIGEVLG KKLEERGFDK AYVVLGQFLV DATA SEQUENCE LKKDEDLFRE WLKDTCGANA KQSRDCFGCL REWCDAFL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.668 174.700 -0.053 0.000 1.109 2 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 2 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 3 T N 1.473 115.981 114.554 -0.078 0.000 2.874 3 T HA 0.682 5.036 4.350 0.007 0.000 0.281 3 T C 0.579 175.266 174.700 -0.022 0.000 0.994 3 T CA -0.001 62.015 62.100 -0.140 0.000 1.015 3 T CB 1.381 70.074 68.868 -0.292 0.000 1.028 3 T HN 0.686 nan 8.240 nan 0.000 0.523 4 S N 0.524 116.234 115.700 0.017 0.000 2.603 4 S HA 0.155 4.629 4.470 0.007 0.000 0.268 4 S C 1.199 175.868 174.600 0.114 0.000 1.317 4 S CA -0.589 57.650 58.200 0.065 0.000 1.012 4 S CB 1.119 64.361 63.200 0.070 0.000 0.926 4 S HN 0.761 nan 8.310 nan 0.000 0.539 5 Q N 1.337 121.190 119.800 0.087 0.000 2.135 5 Q HA -0.088 4.256 4.340 0.007 0.000 0.204 5 Q C 1.899 177.971 176.000 0.120 0.000 0.981 5 Q CA 1.891 57.750 55.803 0.094 0.000 0.856 5 Q CB -0.407 28.370 28.738 0.066 0.000 0.902 5 Q HN 0.842 nan 8.270 nan 0.000 0.425 6 K N -1.293 119.176 120.400 0.114 0.000 2.063 6 K HA -0.245 4.079 4.320 0.007 0.000 0.208 6 K C 2.098 178.801 176.600 0.172 0.000 1.048 6 K CA 1.592 57.951 56.287 0.120 0.000 0.928 6 K CB -0.287 32.261 32.500 0.080 0.000 0.713 6 K HN 0.444 nan 8.250 nan 0.000 0.442 7 H N 0.571 119.693 119.070 0.086 0.000 2.293 7 H HA -0.052 4.507 4.556 0.005 0.000 0.300 7 H C 2.001 177.425 175.328 0.160 0.000 1.082 7 H CA 1.906 58.020 56.048 0.110 0.000 1.308 7 H CB 0.220 30.024 29.762 0.070 0.000 1.375 7 H HN 0.059 nan 8.280 nan 0.000 0.495 8 R N 0.145 120.812 120.500 0.277 0.000 2.083 8 R HA -0.123 4.221 4.340 0.007 0.000 0.237 8 R C 1.839 178.218 176.300 0.132 0.000 1.137 8 R CA 1.590 57.809 56.100 0.198 0.000 0.951 8 R CB -0.143 30.258 30.300 0.168 0.000 0.851 8 R HN 0.484 nan 8.270 nan 0.000 0.434 9 D N -0.002 120.479 120.400 0.135 0.000 2.144 9 D HA -0.152 4.492 4.640 0.007 0.000 0.200 9 D C 1.541 177.923 176.300 0.137 0.000 0.978 9 D CA 0.984 55.054 54.000 0.116 0.000 0.833 9 D CB -0.188 40.676 40.800 0.108 0.000 0.961 9 D HN 0.114 nan 8.370 nan 0.000 0.470 10 F N 0.816 120.780 119.950 0.023 0.000 2.234 10 F HA -0.089 4.439 4.527 0.001 0.000 0.296 10 F C 2.028 177.924 175.800 0.160 0.000 1.089 10 F CA 0.715 58.737 58.000 0.037 0.000 1.343 10 F CB 0.192 39.173 39.000 -0.030 0.000 1.040 10 F HN -0.243 nan 8.300 nan 0.000 0.498 11 V N -0.016 120.036 119.914 0.231 0.000 3.306 11 V HA -0.053 4.071 4.120 0.007 0.000 0.264 11 V C 2.269 178.509 176.094 0.243 0.000 1.149 11 V CA 1.155 63.596 62.300 0.234 0.000 1.143 11 V CB -0.887 30.922 31.823 -0.024 0.000 0.767 11 V HN 0.407 nan 8.190 nan 0.000 0.476 12 A N 0.691 123.608 122.820 0.163 0.000 2.169 12 A HA 0.095 4.419 4.320 0.007 0.000 0.212 12 A C 0.874 178.539 177.584 0.134 0.000 1.153 12 A CA 0.688 52.816 52.037 0.152 0.000 0.756 12 A CB -0.092 18.959 19.000 0.085 0.000 0.813 12 A HN 0.737 nan 8.150 nan 0.000 0.471 13 E N -1.823 118.357 120.200 -0.032 0.000 2.437 13 E HA 0.500 4.854 4.350 0.007 0.000 0.280 13 E C -3.243 173.017 176.600 -0.568 0.000 1.044 13 E CA -2.370 53.816 56.400 -0.357 0.000 0.826 13 E CB 0.384 29.973 29.700 -0.185 0.000 1.358 13 E HN -0.102 nan 8.360 nan 0.000 0.459 17 E N 1.335 121.585 120.200 0.083 0.000 2.403 17 E HA 0.162 4.516 4.350 0.007 0.000 0.188 17 E C 0.294 176.940 176.600 0.076 0.000 1.056 17 E CA -0.041 56.434 56.400 0.125 0.000 0.892 17 E CB 0.203 29.955 29.700 0.087 0.000 1.049 17 E HN 0.304 nan 8.360 nan 0.000 0.465 18 K N 2.651 123.088 120.400 0.062 0.000 2.527 18 K HA 0.013 4.337 4.320 0.007 0.000 0.278 18 K C -2.090 174.538 176.600 0.046 0.000 0.981 18 K CA -0.797 55.528 56.287 0.063 0.000 1.009 18 K CB 0.164 32.727 32.500 0.105 0.000 0.895 18 K HN 0.025 nan 8.250 nan 0.000 0.493 19 P HA -0.048 nan 4.420 nan 0.000 0.274 19 P C 0.740 178.045 177.300 0.008 0.000 1.256 19 P CA -0.248 62.855 63.100 0.005 0.000 0.795 19 P CB 0.859 32.565 31.700 0.010 0.000 1.038 20 V N 1.724 121.633 119.914 -0.009 0.000 2.688 20 V HA -0.139 3.985 4.120 0.007 0.000 0.256 20 V C 2.342 178.421 176.094 -0.026 0.000 1.084 20 V CA 2.652 64.946 62.300 -0.009 0.000 1.103 20 V CB -1.541 30.298 31.823 0.026 0.000 0.688 20 V HN 0.815 nan 8.190 nan 0.000 0.480 21 G N -1.207 107.588 108.800 -0.009 0.000 2.559 21 G HA2 -0.157 3.807 3.960 0.007 0.000 0.216 21 G HA3 -0.157 3.807 3.960 0.007 0.000 0.216 21 G C 1.615 176.510 174.900 -0.007 0.000 1.126 21 G CA 0.915 46.009 45.100 -0.010 0.000 0.778 21 G HN 0.568 nan 8.290 nan 0.000 0.543 22 S N -0.107 115.600 115.700 0.011 0.000 2.489 22 S HA 0.185 4.659 4.470 0.007 0.000 0.228 22 S C 1.003 175.557 174.600 -0.078 0.000 0.995 22 S CA -0.260 57.976 58.200 0.060 0.000 0.934 22 S CB -0.024 63.305 63.200 0.215 0.000 0.771 22 S HN 0.257 nan 8.310 nan 0.000 0.522 23 L N 2.178 123.243 121.223 -0.263 0.000 2.453 23 L HA 0.222 4.566 4.340 0.007 0.000 0.272 23 L C 0.723 177.464 176.870 -0.215 0.000 1.182 23 L CA -0.775 53.779 54.840 -0.475 0.000 0.858 23 L CB 0.145 41.965 42.059 -0.399 0.000 1.120 23 L HN 0.135 nan 8.230 nan 0.000 0.474 24 A N 2.630 125.341 122.820 -0.181 0.000 2.520 24 A HA 0.403 4.727 4.320 0.007 0.000 0.235 24 A C 1.330 178.905 177.584 -0.014 0.000 1.065 24 A CA 0.497 52.522 52.037 -0.021 0.000 0.764 24 A CB -0.072 18.983 19.000 0.091 0.000 1.002 24 A HN 1.148 nan 8.150 nan 0.000 0.502 25 G N 0.329 109.134 108.800 0.008 0.000 2.245 25 G HA2 -0.207 3.757 3.960 0.007 0.000 0.264 25 G HA3 -0.207 3.757 3.960 0.007 0.000 0.264 25 G C 0.171 175.063 174.900 -0.014 0.000 0.985 25 G CA 0.402 45.506 45.100 0.007 0.000 0.625 25 G HN 0.866 nan 8.290 nan 0.000 0.536 26 I N 2.913 123.466 120.570 -0.029 0.000 2.316 26 I HA 0.444 4.618 4.170 0.007 0.000 0.286 26 I C 1.420 177.522 176.117 -0.026 0.000 1.107 26 I CA -0.345 60.933 61.300 -0.035 0.000 1.219 26 I CB -0.239 37.734 38.000 -0.046 0.000 1.455 26 I HN 0.165 nan 8.210 nan 0.000 0.498 27 G N 3.404 112.191 108.800 -0.022 0.000 2.588 27 G HA2 0.159 4.123 3.960 0.007 0.000 0.278 27 G HA3 0.159 4.123 3.960 0.007 0.000 0.278 27 G C 0.862 175.751 174.900 -0.017 0.000 1.307 27 G CA -0.220 44.870 45.100 -0.015 0.000 1.016 27 G HN 0.461 nan 8.290 nan 0.000 0.503 28 E N -1.229 118.964 120.200 -0.012 0.000 2.097 28 E HA -0.169 4.185 4.350 0.007 0.000 0.196 28 E C 2.812 179.402 176.600 -0.017 0.000 1.000 28 E CA 1.176 57.569 56.400 -0.011 0.000 0.804 28 E CB -0.660 29.036 29.700 -0.008 0.000 0.740 28 E HN 0.327 nan 8.360 nan 0.000 0.454 29 V N 0.960 120.861 119.914 -0.022 0.000 2.261 29 V HA -0.222 3.902 4.120 0.007 0.000 0.246 29 V C 2.468 178.538 176.094 -0.039 0.000 1.047 29 V CA 1.965 64.248 62.300 -0.028 0.000 1.015 29 V CB -0.597 31.208 31.823 -0.030 0.000 0.642 29 V HN 0.369 nan 8.190 nan 0.000 0.446 30 L N 0.227 121.422 121.223 -0.047 0.000 2.083 30 L HA -0.074 4.270 4.340 0.007 0.000 0.209 30 L C 2.681 179.518 176.870 -0.055 0.000 1.083 30 L CA 1.679 56.478 54.840 -0.067 0.000 0.752 30 L CB -1.368 40.645 42.059 -0.077 0.000 0.899 30 L HN 0.492 nan 8.230 nan 0.000 0.433 31 G N 0.143 108.923 108.800 -0.034 0.000 2.459 31 G HA2 -0.349 3.615 3.960 0.007 0.000 0.217 31 G HA3 -0.349 3.615 3.960 0.007 0.000 0.217 31 G C 1.827 176.723 174.900 -0.007 0.000 1.183 31 G CA 1.193 46.283 45.100 -0.017 0.000 0.776 31 G HN 0.206 nan 8.290 nan 0.000 0.552 32 K N 0.587 120.980 120.400 -0.011 0.000 2.063 32 K HA -0.052 4.272 4.320 0.007 0.000 0.208 32 K C 2.628 179.225 176.600 -0.005 0.000 1.048 32 K CA 1.962 58.246 56.287 -0.006 0.000 0.928 32 K CB -0.499 31.995 32.500 -0.010 0.000 0.713 32 K HN 0.542 nan 8.250 nan 0.000 0.442 33 K N -0.007 120.379 120.400 -0.022 0.000 2.057 33 K HA 0.025 4.349 4.320 0.007 0.000 0.206 33 K C 2.343 178.938 176.600 -0.008 0.000 1.050 33 K CA 1.745 58.014 56.287 -0.030 0.000 0.935 33 K CB -0.341 32.118 32.500 -0.068 0.000 0.715 33 K HN 0.208 nan 8.250 nan 0.000 0.439 34 L N 1.308 122.525 121.223 -0.011 0.000 1.989 34 L HA -0.246 4.098 4.340 0.007 0.000 0.211 34 L C 2.332 179.304 176.870 0.169 0.000 1.071 34 L CA 1.554 56.431 54.840 0.061 0.000 0.749 34 L CB -0.503 41.583 42.059 0.045 0.000 0.890 34 L HN 0.259 nan 8.230 nan 0.000 0.431 35 E N 0.016 120.274 120.200 0.097 0.000 2.070 35 E HA -0.276 4.078 4.350 0.007 0.000 0.197 35 E C 1.993 178.632 176.600 0.066 0.000 1.004 35 E CA 1.597 58.042 56.400 0.075 0.000 0.805 35 E CB -0.215 29.505 29.700 0.033 0.000 0.744 35 E HN 0.562 nan 8.360 nan 0.000 0.451 36 E N 0.315 120.546 120.200 0.052 0.000 2.265 36 E HA -0.126 4.228 4.350 0.007 0.000 0.196 36 E C 1.698 178.336 176.600 0.062 0.000 0.996 36 E CA 0.450 56.874 56.400 0.040 0.000 0.832 36 E CB 0.051 29.764 29.700 0.022 0.000 0.756 36 E HN 0.090 nan 8.360 nan 0.000 0.491 37 R N -0.372 120.202 120.500 0.124 0.000 2.320 37 R HA 0.077 4.421 4.340 0.007 0.000 0.211 37 R C 1.132 177.536 176.300 0.174 0.000 0.931 37 R CA 0.700 56.917 56.100 0.196 0.000 1.071 37 R CB 0.742 31.220 30.300 0.298 0.000 1.025 37 R HN 0.336 nan 8.270 nan 0.000 0.495 38 G N 0.650 109.483 108.800 0.055 0.000 2.194 38 G HA2 -0.263 3.701 3.960 0.007 0.000 0.236 38 G HA3 -0.263 3.701 3.960 0.007 0.000 0.236 38 G C -0.023 174.704 174.900 -0.289 0.000 0.987 38 G CA -0.409 44.607 45.100 -0.140 0.000 0.635 38 G HN 0.265 nan 8.290 nan 0.000 0.520 39 F N 2.924 122.904 119.950 0.051 0.000 2.567 39 F HA 0.378 4.907 4.527 0.002 0.000 0.352 39 F C 1.252 177.043 175.800 -0.015 0.000 1.229 39 F CA -0.505 57.524 58.000 0.047 0.000 1.228 39 F CB 0.700 39.792 39.000 0.153 0.000 1.568 39 F HN 0.181 nan 8.300 nan 0.000 0.634 40 D N -0.331 120.060 120.400 -0.015 0.000 2.349 40 D HA 0.028 4.672 4.640 0.007 0.000 0.214 40 D C 0.327 176.560 176.300 -0.111 0.000 1.063 40 D CA 0.301 54.274 54.000 -0.045 0.000 0.847 40 D CB 0.366 41.131 40.800 -0.058 0.000 0.933 40 D HN 0.093 nan 8.370 nan 0.000 0.513 41 K N -0.399 119.871 120.400 -0.217 0.000 2.508 41 K HA 0.570 4.894 4.320 0.007 0.000 0.260 41 K C 0.354 176.800 176.600 -0.257 0.000 0.949 41 K CA -0.534 55.558 56.287 -0.325 0.000 0.834 41 K CB 2.041 34.081 32.500 -0.767 0.000 1.365 41 K HN -0.122 nan 8.250 nan 0.000 0.437 42 A N 1.225 123.973 122.820 -0.119 0.000 1.940 42 A HA -0.222 4.102 4.320 0.007 0.000 0.219 42 A C 1.707 179.274 177.584 -0.028 0.000 1.176 42 A CA 1.941 53.961 52.037 -0.029 0.000 0.631 42 A CB -0.935 18.136 19.000 0.119 0.000 0.814 42 A HN 0.739 nan 8.150 nan 0.000 0.446 43 Y N -0.546 119.754 120.300 0.001 0.000 2.403 43 Y HA -0.017 4.539 4.550 0.010 0.000 0.291 43 Y C 1.715 177.627 175.900 0.020 0.000 1.143 43 Y CA 0.878 58.955 58.100 -0.039 0.000 1.257 43 Y CB -1.203 37.224 38.460 -0.055 0.000 0.984 43 Y HN 0.007 nan 8.280 nan 0.000 0.550 44 V N -0.145 119.692 119.914 -0.130 0.000 2.453 44 V HA -0.205 3.919 4.120 0.007 0.000 0.247 44 V C 2.438 178.677 176.094 0.242 0.000 1.048 44 V CA 1.509 63.852 62.300 0.073 0.000 1.049 44 V CB -0.654 31.121 31.823 -0.079 0.000 0.672 44 V HN 0.398 nan 8.190 nan 0.000 0.457 45 V N 0.035 120.090 119.914 0.234 0.000 2.379 45 V HA -0.194 3.930 4.120 0.007 0.000 0.245 45 V C 2.394 178.573 176.094 0.142 0.000 1.044 45 V CA 1.839 64.293 62.300 0.256 0.000 1.036 45 V CB -0.552 31.426 31.823 0.258 0.000 0.664 45 V HN 0.539 nan 8.190 nan 0.000 0.453 46 L N 1.754 123.015 121.223 0.064 0.000 2.043 46 L HA -0.092 4.252 4.340 0.007 0.000 0.212 46 L C 2.311 179.257 176.870 0.128 0.000 1.075 46 L CA 2.580 57.433 54.840 0.022 0.000 0.752 46 L CB -1.363 40.666 42.059 -0.050 0.000 0.891 46 L HN 0.260 nan 8.230 nan 0.000 0.432 47 G N -1.311 107.571 108.800 0.137 0.000 2.476 47 G HA2 -0.388 3.576 3.960 0.007 0.000 0.218 47 G HA3 -0.388 3.576 3.960 0.007 0.000 0.218 47 G C 1.509 176.450 174.900 0.067 0.000 1.164 47 G CA 0.950 46.121 45.100 0.119 0.000 0.768 47 G HN 0.501 nan 8.290 nan 0.000 0.560 48 Q N -0.249 119.565 119.800 0.023 0.000 2.079 48 Q HA -0.054 4.290 4.340 0.007 0.000 0.200 48 Q C 2.092 178.068 176.000 -0.041 0.000 0.974 48 Q CA 1.294 57.000 55.803 -0.163 0.000 0.840 48 Q CB -0.631 27.699 28.738 -0.681 0.000 0.898 48 Q HN 0.431 nan 8.270 nan 0.000 0.430 49 F N 0.015 119.886 119.950 -0.131 0.000 2.120 49 F HA -0.198 4.335 4.527 0.010 0.000 0.300 49 F C 1.461 177.199 175.800 -0.103 0.000 1.095 49 F CA 1.560 59.418 58.000 -0.237 0.000 1.249 49 F CB -0.155 38.530 39.000 -0.525 0.000 0.995 49 F HN 0.129 nan 8.300 nan 0.000 0.480 50 L N -1.098 120.109 121.223 -0.027 0.000 2.131 50 L HA -0.131 4.213 4.340 0.007 0.000 0.206 50 L C 2.365 179.182 176.870 -0.089 0.000 1.087 50 L CA 0.578 55.363 54.840 -0.091 0.000 0.767 50 L CB -0.843 41.242 42.059 0.044 0.000 0.917 50 L HN -0.046 nan 8.230 nan 0.000 0.441 51 V N 0.383 120.267 119.914 -0.050 0.000 2.594 51 V HA -0.224 3.899 4.120 0.007 0.000 0.253 51 V C 1.933 177.991 176.094 -0.060 0.000 1.069 51 V CA 1.358 63.632 62.300 -0.043 0.000 1.082 51 V CB -0.238 31.564 31.823 -0.034 0.000 0.680 51 V HN 0.376 nan 8.190 nan 0.000 0.469 52 L N -0.413 120.759 121.223 -0.086 0.000 2.653 52 L HA 0.194 4.537 4.340 0.007 0.000 0.232 52 L C 0.883 177.683 176.870 -0.117 0.000 1.169 52 L CA 0.076 54.877 54.840 -0.065 0.000 0.951 52 L CB -0.451 41.612 42.059 0.005 0.000 1.181 52 L HN 0.307 nan 8.230 nan 0.000 0.460 53 K N 0.764 121.070 120.400 -0.158 0.000 3.035 53 K HA -0.244 4.080 4.320 0.007 0.000 0.262 53 K C 0.224 176.658 176.600 -0.276 0.000 1.024 53 K CA 0.466 56.649 56.287 -0.173 0.000 0.748 53 K CB -1.337 31.110 32.500 -0.088 0.000 1.247 53 K HN 0.377 nan 8.250 nan 0.000 0.482 54 K N -1.792 118.245 120.400 -0.605 0.000 3.104 54 K HA -0.257 4.067 4.320 0.007 0.000 0.285 54 K C -0.156 176.319 176.600 -0.209 0.000 1.136 54 K CA 1.501 57.221 56.287 -0.946 0.000 0.842 54 K CB -1.134 30.976 32.500 -0.649 0.000 1.217 54 K HN 0.612 nan 8.250 nan 0.000 0.467 55 D N 1.132 121.480 120.400 -0.087 0.000 2.371 55 D HA 0.011 4.655 4.640 0.007 0.000 0.256 55 D C 1.177 177.540 176.300 0.104 0.000 1.193 55 D CA 0.133 54.157 54.000 0.040 0.000 0.881 55 D CB 0.895 41.704 40.800 0.015 0.000 1.143 55 D HN 0.259 nan 8.370 nan 0.000 0.473 56 E N 2.654 122.828 120.200 -0.043 0.000 2.038 56 E HA -0.258 4.096 4.350 0.007 0.000 0.195 56 E C 0.795 177.262 176.600 -0.221 0.000 1.000 56 E CA 1.460 57.540 56.400 -0.534 0.000 0.803 56 E CB 0.191 29.391 29.700 -0.833 0.000 0.750 56 E HN 0.589 nan 8.360 nan 0.000 0.448 57 D N 0.499 120.830 120.400 -0.114 0.000 2.123 57 D HA -0.174 4.470 4.640 0.007 0.000 0.196 57 D C 2.147 178.458 176.300 0.018 0.000 0.992 57 D CA 0.983 54.953 54.000 -0.050 0.000 0.833 57 D CB -0.276 40.504 40.800 -0.033 0.000 0.954 57 D HN 0.284 nan 8.370 nan 0.000 0.455 58 L N -0.499 120.761 121.223 0.063 0.000 2.093 58 L HA -0.105 4.239 4.340 0.007 0.000 0.208 58 L C 2.351 179.345 176.870 0.207 0.000 1.085 58 L CA 0.578 55.485 54.840 0.111 0.000 0.755 58 L CB -0.351 41.767 42.059 0.097 0.000 0.904 58 L HN -0.038 nan 8.230 nan 0.000 0.435 59 F N 1.090 121.122 119.950 0.138 0.000 2.113 59 F HA -0.147 4.382 4.527 0.004 0.000 0.297 59 F C 2.692 178.672 175.800 0.299 0.000 1.103 59 F CA 1.406 59.575 58.000 0.281 0.000 1.248 59 F CB -0.190 39.065 39.000 0.425 0.000 0.999 59 F HN -0.157 nan 8.300 nan 0.000 0.475 60 R N 0.066 120.611 120.500 0.074 0.000 2.096 60 R HA -0.168 4.176 4.340 0.007 0.000 0.235 60 R C 2.312 178.547 176.300 -0.109 0.000 1.127 60 R CA 1.496 57.556 56.100 -0.067 0.000 0.968 60 R CB -0.610 29.675 30.300 -0.024 0.000 0.861 60 R HN 0.454 nan 8.270 nan 0.000 0.440 61 E N 0.197 120.373 120.200 -0.039 0.000 2.072 61 E HA -0.222 4.132 4.350 0.007 0.000 0.191 61 E C 1.735 178.291 176.600 -0.073 0.000 0.985 61 E CA 1.045 57.418 56.400 -0.045 0.000 0.801 61 E CB -0.131 29.571 29.700 0.004 0.000 0.750 61 E HN 0.407 nan 8.360 nan 0.000 0.452 62 W N 1.156 122.345 121.300 -0.186 0.000 2.342 62 W HA -0.212 4.451 4.660 0.004 0.000 0.297 62 W C 1.933 178.269 176.519 -0.306 0.000 1.213 62 W CA 1.255 58.474 57.345 -0.210 0.000 1.251 62 W CB -0.379 28.968 29.460 -0.188 0.000 1.136 62 W HN 0.185 nan 8.180 nan 0.000 0.526 63 L N 1.701 122.583 121.223 -0.568 0.000 2.027 63 L HA -0.121 4.223 4.340 0.007 0.000 0.206 63 L C 2.720 179.249 176.870 -0.568 0.000 1.074 63 L CA 2.481 56.851 54.840 -0.783 0.000 0.745 63 L CB -1.273 40.463 42.059 -0.538 0.000 0.898 63 L HN 0.058 nan 8.230 nan 0.000 0.433 64 K N -0.614 119.569 120.400 -0.361 0.000 2.009 64 K HA -0.236 4.088 4.320 0.007 0.000 0.210 64 K C 1.690 178.118 176.600 -0.287 0.000 1.049 64 K CA 2.123 58.255 56.287 -0.259 0.000 0.929 64 K CB -0.224 32.175 32.500 -0.169 0.000 0.714 64 K HN 0.302 nan 8.250 nan 0.000 0.440 65 D N -0.294 119.920 120.400 -0.309 0.000 2.178 65 D HA -0.108 4.536 4.640 0.007 0.000 0.201 65 D C 1.667 177.752 176.300 -0.359 0.000 0.980 65 D CA 1.463 55.297 54.000 -0.276 0.000 0.842 65 D CB -0.188 40.480 40.800 -0.221 0.000 0.948 65 D HN 0.319 nan 8.370 nan 0.000 0.472 66 T N -1.098 113.089 114.554 -0.612 0.000 2.976 66 T HA -0.028 4.326 4.350 0.007 0.000 0.257 66 T C 1.835 176.272 174.700 -0.439 0.000 1.051 66 T CA 1.152 62.870 62.100 -0.635 0.000 1.141 66 T CB 0.123 68.245 68.868 -1.244 0.000 0.881 66 T HN 0.423 nan 8.240 nan 0.000 0.461 67 C N 0.276 119.318 119.300 -0.430 0.000 3.626 67 C HA 0.726 5.190 4.460 0.007 0.000 0.276 67 C C 1.615 176.478 174.990 -0.212 0.000 1.694 67 C CA -0.536 58.316 59.018 -0.278 0.000 1.785 67 C CB -0.675 26.902 27.740 -0.272 0.000 3.152 67 C HN 0.618 nan 8.230 nan 0.000 0.571 68 G N 1.753 110.422 108.800 -0.220 0.000 2.249 68 G HA2 0.151 4.115 3.960 0.007 0.000 0.273 68 G HA3 0.151 4.115 3.960 0.007 0.000 0.273 68 G C 0.366 175.182 174.900 -0.140 0.000 1.036 68 G CA 0.548 45.552 45.100 -0.160 0.000 0.824 68 G HN 1.762 nan 8.290 nan 0.000 0.504 69 A N -0.216 122.502 122.820 -0.169 0.000 2.445 69 A HA 0.577 4.901 4.320 0.007 0.000 0.242 69 A C 0.814 178.338 177.584 -0.100 0.000 1.075 69 A CA 0.550 52.510 52.037 -0.129 0.000 0.777 69 A CB 0.254 19.165 19.000 -0.148 0.000 1.013 69 A HN 1.327 nan 8.150 nan 0.000 0.493 70 N N 0.757 119.416 118.700 -0.069 0.000 2.476 70 N HA 0.510 5.254 4.740 0.007 0.000 0.287 70 N C 0.978 176.464 175.510 -0.040 0.000 1.262 70 N CA 0.016 53.034 53.050 -0.052 0.000 0.980 70 N CB 0.262 38.726 38.487 -0.039 0.000 1.163 70 N HN 0.544 nan 8.380 nan 0.000 0.592 71 A N -0.234 122.568 122.820 -0.030 0.000 1.892 71 A HA -0.253 4.071 4.320 0.007 0.000 0.218 71 A C 2.006 179.590 177.584 0.001 0.000 1.188 71 A CA 2.347 54.373 52.037 -0.017 0.000 0.631 71 A CB -0.950 18.041 19.000 -0.015 0.000 0.822 71 A HN 0.757 nan 8.150 nan 0.000 0.447 72 K N -0.053 120.347 120.400 0.001 0.000 2.057 72 K HA -0.134 4.190 4.320 0.007 0.000 0.206 72 K C 2.142 178.755 176.600 0.023 0.000 1.050 72 K CA 2.018 58.313 56.287 0.013 0.000 0.935 72 K CB -0.428 32.075 32.500 0.005 0.000 0.715 72 K HN 0.646 nan 8.250 nan 0.000 0.439 73 Q N -0.202 119.602 119.800 0.006 0.000 2.084 73 Q HA -0.121 4.223 4.340 0.007 0.000 0.202 73 Q C 2.116 178.134 176.000 0.030 0.000 0.978 73 Q CA 1.922 57.729 55.803 0.007 0.000 0.844 73 Q CB -0.193 28.532 28.738 -0.023 0.000 0.898 73 Q HN 0.531 nan 8.270 nan 0.000 0.426 74 S N 0.564 116.276 115.700 0.019 0.000 2.406 74 S HA -0.116 4.358 4.470 0.007 0.000 0.228 74 S C 1.963 176.666 174.600 0.172 0.000 1.020 74 S CA 0.585 58.817 58.200 0.053 0.000 0.965 74 S CB -0.129 63.058 63.200 -0.021 0.000 0.798 74 S HN 0.201 nan 8.310 nan 0.000 0.488 75 R N 1.589 122.168 120.500 0.132 0.000 2.075 75 R HA -0.094 4.250 4.340 0.007 0.000 0.232 75 R C 1.212 177.652 176.300 0.233 0.000 1.126 75 R CA 1.901 58.114 56.100 0.189 0.000 0.963 75 R CB -1.004 29.360 30.300 0.108 0.000 0.858 75 R HN 0.375 nan 8.270 nan 0.000 0.435 76 D N -0.056 120.433 120.400 0.148 0.000 2.117 76 D HA -0.139 4.505 4.640 0.007 0.000 0.198 76 D C 1.899 178.288 176.300 0.148 0.000 0.982 76 D CA 1.094 55.169 54.000 0.125 0.000 0.828 76 D CB -0.576 40.268 40.800 0.072 0.000 0.967 76 D HN 0.236 nan 8.370 nan 0.000 0.464 77 C N -0.127 119.270 119.300 0.161 0.000 2.466 77 C HA -0.090 4.374 4.460 0.007 0.000 0.278 77 C C 2.574 177.684 174.990 0.199 0.000 1.288 77 C CA 0.130 59.236 59.018 0.147 0.000 1.722 77 C CB -1.460 26.398 27.740 0.198 0.000 2.017 77 C HN 0.306 nan 8.230 nan 0.000 0.488 78 F N 2.100 122.201 119.950 0.252 0.000 2.102 78 F HA 0.088 4.619 4.527 0.006 0.000 0.298 78 F C 2.183 178.004 175.800 0.036 0.000 1.105 78 F CA 2.166 60.284 58.000 0.197 0.000 1.239 78 F CB -0.953 38.266 39.000 0.365 0.000 0.991 78 F HN 0.232 nan 8.300 nan 0.000 0.474 79 G N -0.585 108.249 108.800 0.058 0.000 2.442 79 G HA2 -0.344 3.620 3.960 0.007 0.000 0.219 79 G HA3 -0.344 3.620 3.960 0.007 0.000 0.219 79 G C 1.921 176.835 174.900 0.023 0.000 1.141 79 G CA 1.015 46.113 45.100 -0.003 0.000 0.763 79 G HN 0.593 nan 8.290 nan 0.000 0.554 80 C N 0.160 119.491 119.300 0.052 0.000 2.442 80 C HA 0.058 4.522 4.460 0.007 0.000 0.279 80 C C 2.952 177.844 174.990 -0.164 0.000 1.237 80 C CA 1.076 60.062 59.018 -0.052 0.000 1.722 80 C CB -1.099 26.551 27.740 -0.150 0.000 2.056 80 C HN 0.422 nan 8.230 nan 0.000 0.469 81 L N 0.359 121.332 121.223 -0.417 0.000 2.093 81 L HA -0.104 4.240 4.340 0.007 0.000 0.208 81 L C 2.900 179.419 176.870 -0.584 0.000 1.085 81 L CA 1.735 56.199 54.840 -0.628 0.000 0.755 81 L CB -0.774 40.492 42.059 -1.321 0.000 0.904 81 L HN 0.413 nan 8.230 nan 0.000 0.435 82 R N 0.471 120.587 120.500 -0.640 0.000 2.070 82 R HA -0.202 4.142 4.340 0.007 0.000 0.233 82 R C 2.176 178.444 176.300 -0.054 0.000 1.137 82 R CA 1.751 57.687 56.100 -0.274 0.000 0.945 82 R CB -0.113 29.929 30.300 -0.430 0.000 0.845 82 R HN 0.329 nan 8.270 nan 0.000 0.430 83 E N -0.824 119.357 120.200 -0.033 0.000 2.110 83 E HA -0.240 4.114 4.350 0.007 0.000 0.193 83 E C 1.541 178.168 176.600 0.045 0.000 0.988 83 E CA 1.335 57.749 56.400 0.023 0.000 0.804 83 E CB -0.207 29.540 29.700 0.078 0.000 0.745 83 E HN 0.469 nan 8.360 nan 0.000 0.458 84 W N 0.416 121.692 121.300 -0.039 0.000 2.358 84 W HA -0.263 4.402 4.660 0.009 0.000 0.303 84 W C 2.182 178.740 176.519 0.065 0.000 1.208 84 W CA 1.279 58.672 57.345 0.080 0.000 1.274 84 W CB -0.379 29.191 29.460 0.182 0.000 1.138 84 W HN 0.077 nan 8.180 nan 0.000 0.515 85 C N 0.588 120.112 119.300 0.373 0.000 2.446 85 C HA -0.176 4.288 4.460 0.007 0.000 0.277 85 C C 2.252 177.223 174.990 -0.032 0.000 1.275 85 C CA 1.440 60.611 59.018 0.256 0.000 1.727 85 C CB -1.275 26.681 27.740 0.360 0.000 2.010 85 C HN 0.322 nan 8.230 nan 0.000 0.486 86 D N 0.890 121.258 120.400 -0.053 0.000 2.182 86 D HA -0.085 4.559 4.640 0.007 0.000 0.201 86 D C 2.158 178.286 176.300 -0.286 0.000 0.986 86 D CA 1.688 55.615 54.000 -0.121 0.000 0.847 86 D CB -0.324 40.426 40.800 -0.082 0.000 0.942 86 D HN 0.550 nan 8.370 nan 0.000 0.467 87 A N -0.974 121.548 122.820 -0.497 0.000 1.984 87 A HA 0.066 4.390 4.320 0.007 0.000 0.214 87 A C 1.257 178.025 177.584 -1.360 0.000 1.173 87 A CA 0.558 52.022 52.037 -0.954 0.000 0.673 87 A CB -0.055 18.199 19.000 -1.243 0.000 0.830 87 A HN 0.173 nan 8.150 nan 0.000 0.453 88 F N -2.029 117.538 119.950 -0.639 0.000 2.817 88 F HA 0.385 4.917 4.527 0.007 0.000 0.333 88 F C 0.375 175.896 175.800 -0.465 0.000 1.085 88 F CA -0.973 56.602 58.000 -0.708 0.000 1.170 88 F CB 0.149 38.371 39.000 -1.296 0.000 1.066 88 F HN 0.127 nan 8.300 nan 0.000 0.564 89 L N 0.000 121.116 121.223 -0.179 0.000 2.949 89 L HA 0.000 4.344 4.340 0.007 0.000 0.249 89 L CA 0.000 54.853 54.840 0.022 0.000 0.813 89 L CB 0.000 42.152 42.059 0.155 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502