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 1f1f_1_A DATA FIRST_RESID 2 DATA SEQUENCE DVAAGASVFS ANCAACHMGG RNVIVANKTL SKSDLAKYLK GFDDDAVAAV DATA SEQUENCE AYQVTNGKNA MPGFNGRLSP LQIEDVAAYV VDQAEKGW 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.319 176.300 0.032 0.000 2.045 2 D CA 0.000 54.011 54.000 0.018 0.000 0.868 2 D CB 0.000 40.809 40.800 0.016 0.000 0.688 3 V N 1.210 121.148 119.914 0.040 0.000 2.591 3 V HA 0.137 4.258 4.120 0.002 0.000 0.249 3 V C 2.353 178.479 176.094 0.053 0.000 1.053 3 V CA 1.856 64.207 62.300 0.086 0.000 1.068 3 V CB -0.146 31.726 31.823 0.081 0.000 0.689 3 V HN 0.389 nan 8.190 nan 0.000 0.462 4 A N 0.094 122.920 122.820 0.010 0.000 1.929 4 A HA -0.003 4.317 4.320 0.002 0.000 0.216 4 A C 2.384 179.931 177.584 -0.062 0.000 1.176 4 A CA 1.760 53.781 52.037 -0.028 0.000 0.628 4 A CB -0.546 18.446 19.000 -0.013 0.000 0.816 4 A HN 0.517 nan 8.150 nan 0.000 0.444 5 A N -0.370 122.430 122.820 -0.034 0.000 1.898 5 A HA 0.176 4.497 4.320 0.002 0.000 0.216 5 A C 2.397 179.948 177.584 -0.055 0.000 1.181 5 A CA 1.732 53.749 52.037 -0.033 0.000 0.620 5 A CB -1.367 17.629 19.000 -0.008 0.000 0.819 5 A HN 0.713 nan 8.150 nan 0.000 0.442 6 G N -0.426 108.351 108.800 -0.039 0.000 2.450 6 G HA2 -0.009 3.952 3.960 0.002 0.000 0.220 6 G HA3 -0.009 3.952 3.960 0.002 0.000 0.220 6 G C 1.669 176.408 174.900 -0.268 0.000 1.130 6 G CA 1.425 46.511 45.100 -0.023 0.000 0.760 6 G HN 0.777 nan 8.290 nan 0.000 0.557 7 A N 0.736 123.210 122.820 -0.577 0.000 1.902 7 A HA 0.024 4.345 4.320 0.002 0.000 0.217 7 A C 2.707 180.095 177.584 -0.327 0.000 1.181 7 A CA 2.218 53.675 52.037 -0.968 0.000 0.623 7 A CB -0.556 18.048 19.000 -0.660 0.000 0.818 7 A HN 0.307 nan 8.150 nan 0.000 0.443 8 S N -0.496 115.101 115.700 -0.171 0.000 2.368 8 S HA -0.100 4.371 4.470 0.002 0.000 0.224 8 S C 1.862 176.442 174.600 -0.033 0.000 1.029 8 S CA 1.334 59.493 58.200 -0.068 0.000 0.988 8 S CB -0.363 62.808 63.200 -0.047 0.000 0.838 8 S HN 0.342 nan 8.310 nan 0.000 0.462 9 V N 1.162 121.058 119.914 -0.029 0.000 2.427 9 V HA -0.142 3.979 4.120 0.002 0.000 0.248 9 V C 1.812 177.903 176.094 -0.005 0.000 1.051 9 V CA 1.614 63.907 62.300 -0.013 0.000 1.048 9 V CB -0.700 31.122 31.823 -0.001 0.000 0.666 9 V HN 0.488 nan 8.190 nan 0.000 0.456 10 F N 2.075 121.971 119.950 -0.091 0.000 2.113 10 F HA -0.200 4.327 4.527 0.000 0.000 0.297 10 F C 2.688 178.496 175.800 0.013 0.000 1.103 10 F CA 1.831 59.827 58.000 -0.007 0.000 1.248 10 F CB -0.243 38.807 39.000 0.084 0.000 0.999 10 F HN 0.241 nan 8.300 nan 0.000 0.475 11 S N -0.012 115.731 115.700 0.071 0.000 2.481 11 S HA 0.070 4.541 4.470 0.002 0.000 0.231 11 S C 1.906 176.467 174.600 -0.064 0.000 0.996 11 S CA 0.467 58.670 58.200 0.005 0.000 0.942 11 S CB -0.596 62.664 63.200 0.100 0.000 0.768 11 S HN 0.384 nan 8.310 nan 0.000 0.520 12 A N 1.738 124.523 122.820 -0.060 0.000 2.081 12 A HA 0.307 4.628 4.320 0.002 0.000 0.214 12 A C 1.549 179.103 177.584 -0.051 0.000 1.158 12 A CA 0.727 52.739 52.037 -0.041 0.000 0.724 12 A CB -0.223 18.766 19.000 -0.018 0.000 0.826 12 A HN 0.606 nan 8.150 nan 0.000 0.463 13 N N -2.723 115.908 118.700 -0.114 0.000 2.168 13 N HA 0.107 4.848 4.740 0.002 0.000 0.216 13 N C 0.657 176.055 175.510 -0.187 0.000 1.259 13 N CA 0.716 53.714 53.050 -0.086 0.000 0.902 13 N CB 0.763 39.176 38.487 -0.123 0.000 1.079 13 N HN 0.418 nan 8.380 nan 0.000 0.507 14 C N -0.902 118.150 119.300 -0.414 0.000 3.095 14 C HA 0.498 4.959 4.460 0.002 0.000 0.472 14 C C 2.571 177.217 174.990 -0.574 0.000 1.348 14 C CA -0.067 58.621 59.018 -0.550 0.000 2.206 14 C CB -0.521 26.655 27.740 -0.940 0.000 3.088 14 C HN 0.402 nan 8.230 nan 0.000 0.599 15 A N 1.749 124.185 122.820 -0.640 0.000 2.042 15 A HA -0.016 4.305 4.320 0.002 0.000 0.222 15 A C 2.306 179.808 177.584 -0.137 0.000 1.167 15 A CA 2.259 54.138 52.037 -0.264 0.000 0.649 15 A CB -0.841 18.113 19.000 -0.077 0.000 0.809 15 A HN 0.697 nan 8.150 nan 0.000 0.457 16 A N -1.599 121.134 122.820 -0.145 0.000 1.948 16 A HA -0.189 4.132 4.320 0.002 0.000 0.220 16 A C 2.121 179.626 177.584 -0.130 0.000 1.177 16 A CA 1.983 53.958 52.037 -0.104 0.000 0.636 16 A CB -0.833 18.117 19.000 -0.084 0.000 0.815 16 A HN 0.680 nan 8.150 nan 0.000 0.449 17 C N -3.204 115.970 119.300 -0.210 0.000 3.123 17 C HA 0.283 4.744 4.460 0.002 0.000 0.399 17 C C 1.193 175.957 174.990 -0.377 0.000 1.320 17 C CA -0.235 58.592 59.018 -0.317 0.000 1.949 17 C CB -0.579 26.887 27.740 -0.456 0.000 2.692 17 C HN 0.649 nan 8.230 nan 0.000 0.623 18 H N 0.437 119.460 119.070 -0.078 0.000 2.490 18 H HA 0.268 4.825 4.556 0.002 0.000 0.285 18 H C 0.402 175.734 175.328 0.007 0.000 1.127 18 H CA -0.169 55.860 56.048 -0.033 0.000 0.993 18 H CB -0.300 29.505 29.762 0.071 0.000 1.653 18 H HN 0.472 nan 8.280 nan 0.000 0.557 19 M N 0.444 120.076 119.600 0.052 0.000 2.261 19 M HA 0.083 4.564 4.480 0.002 0.000 0.350 19 M C 0.946 177.235 176.300 -0.018 0.000 1.343 19 M CA 1.399 56.740 55.300 0.067 0.000 1.003 19 M CB 0.250 32.865 32.600 0.024 0.000 1.848 19 M HN 0.655 nan 8.290 nan 0.000 0.456 20 G N 3.226 112.019 108.800 -0.013 0.000 2.203 20 G HA2 -0.224 3.737 3.960 0.002 0.000 0.263 20 G HA3 -0.224 3.737 3.960 0.002 0.000 0.263 20 G C 0.790 175.321 174.900 -0.614 0.000 1.012 20 G CA 0.639 45.659 45.100 -0.133 0.000 0.749 20 G HN 2.004 nan 8.290 nan 0.000 0.512 21 G N -1.589 106.554 108.800 -1.096 0.000 2.176 21 G HA2 -0.233 3.728 3.960 0.002 0.000 0.252 21 G HA3 -0.233 3.728 3.960 0.002 0.000 0.252 21 G C 0.599 175.071 174.900 -0.713 0.000 1.024 21 G CA 1.457 45.497 45.100 -1.766 0.000 0.755 21 G HN 1.147 nan 8.290 nan 0.000 0.507 22 R N -1.159 119.155 120.500 -0.311 0.000 2.936 22 R HA 0.716 5.056 4.340 0.002 0.000 0.218 22 R C -0.113 176.222 176.300 0.059 0.000 1.528 22 R CA -0.882 55.146 56.100 -0.119 0.000 1.005 22 R CB 0.449 30.694 30.300 -0.090 0.000 2.099 22 R HN 0.084 nan 8.270 nan 0.000 0.527 23 N N 0.149 118.868 118.700 0.032 0.000 2.685 23 N HA 0.082 4.823 4.740 0.002 0.000 0.252 23 N C 0.316 175.801 175.510 -0.041 0.000 1.261 23 N CA -0.031 53.043 53.050 0.039 0.000 0.768 23 N CB 1.550 40.085 38.487 0.079 0.000 1.304 23 N HN 0.347 nan 8.380 nan 0.000 0.536 24 V N 2.284 122.149 119.914 -0.080 0.000 2.453 24 V HA -0.253 3.868 4.120 0.002 0.000 0.252 24 V C 1.902 177.956 176.094 -0.067 0.000 1.068 24 V CA 1.562 63.819 62.300 -0.072 0.000 1.070 24 V CB -0.251 31.522 31.823 -0.084 0.000 0.664 24 V HN 0.536 nan 8.190 nan 0.000 0.461 25 I N -0.913 119.608 120.570 -0.082 0.000 2.270 25 I HA -0.023 4.148 4.170 0.002 0.000 0.239 25 I C 0.921 177.008 176.117 -0.050 0.000 1.080 25 I CA 1.118 62.379 61.300 -0.065 0.000 1.383 25 I CB -0.237 37.719 38.000 -0.073 0.000 1.097 25 I HN 0.002 nan 8.210 nan 0.000 0.420 26 V N 1.833 121.719 119.914 -0.046 0.000 2.257 26 V HA 0.436 4.557 4.120 0.002 0.000 0.269 26 V C 1.239 177.307 176.094 -0.044 0.000 1.040 26 V CA -0.177 62.094 62.300 -0.048 0.000 0.813 26 V CB 0.330 32.116 31.823 -0.061 0.000 1.065 26 V HN 0.349 nan 8.190 nan 0.000 0.457 27 A N 4.684 127.482 122.820 -0.037 0.000 1.929 27 A HA -0.249 4.072 4.320 0.002 0.000 0.221 27 A C 1.885 179.455 177.584 -0.023 0.000 1.211 27 A CA 2.648 54.669 52.037 -0.027 0.000 0.657 27 A CB -0.450 18.538 19.000 -0.021 0.000 0.827 27 A HN 0.897 nan 8.150 nan 0.000 0.462 28 N N -1.405 117.272 118.700 -0.038 0.000 2.370 28 N HA -0.013 4.727 4.740 0.002 0.000 0.198 28 N C -0.113 175.356 175.510 -0.069 0.000 1.156 28 N CA 0.349 53.385 53.050 -0.024 0.000 0.839 28 N CB 0.135 38.615 38.487 -0.012 0.000 0.989 28 N HN 0.207 nan 8.380 nan 0.000 0.468 29 K N 1.547 121.891 120.400 -0.093 0.000 3.147 29 K HA 0.130 4.451 4.320 0.002 0.000 0.214 29 K C 0.193 176.793 176.600 -0.000 0.000 1.221 29 K CA -0.131 56.088 56.287 -0.113 0.000 1.117 29 K CB 0.363 32.770 32.500 -0.155 0.000 1.278 29 K HN 0.380 nan 8.250 nan 0.000 0.479 30 T N -2.420 112.145 114.554 0.019 0.000 2.698 30 T HA 0.269 4.620 4.350 0.002 0.000 0.295 30 T C 1.091 175.775 174.700 -0.027 0.000 1.007 30 T CA -0.469 61.626 62.100 -0.008 0.000 0.980 30 T CB 0.759 69.611 68.868 -0.027 0.000 1.036 30 T HN 0.232 nan 8.240 nan 0.000 0.526 31 L N 1.490 122.662 121.223 -0.086 0.000 2.978 31 L HA 0.269 4.610 4.340 0.002 0.000 0.239 31 L C 1.127 178.133 176.870 0.227 0.000 1.293 31 L CA -0.662 54.186 54.840 0.013 0.000 1.085 31 L CB -0.580 41.476 42.059 -0.005 0.000 1.432 31 L HN 0.794 nan 8.230 nan 0.000 0.512 32 S N -1.608 114.161 115.700 0.115 0.000 2.632 32 S HA 0.203 4.674 4.470 0.002 0.000 0.271 32 S C 1.130 175.760 174.600 0.050 0.000 1.260 32 S CA -0.631 57.668 58.200 0.165 0.000 1.010 32 S CB 2.019 65.274 63.200 0.092 0.000 0.965 32 S HN 0.277 nan 8.310 nan 0.000 0.534 33 K N 0.993 121.422 120.400 0.049 0.000 2.020 33 K HA -0.157 4.164 4.320 0.002 0.000 0.212 33 K C 2.239 178.784 176.600 -0.092 0.000 1.050 33 K CA 2.042 58.327 56.287 -0.004 0.000 0.929 33 K CB -0.709 31.819 32.500 0.047 0.000 0.714 33 K HN 0.783 nan 8.250 nan 0.000 0.443 34 S N 1.345 117.017 115.700 -0.046 0.000 2.353 34 S HA -0.176 4.295 4.470 0.002 0.000 0.222 34 S C 1.558 176.076 174.600 -0.138 0.000 1.035 34 S CA 1.755 59.912 58.200 -0.072 0.000 1.025 34 S CB -0.586 62.594 63.200 -0.033 0.000 0.902 34 S HN 0.346 nan 8.310 nan 0.000 0.440 35 D N 1.186 121.541 120.400 -0.077 0.000 2.097 35 D HA -0.010 4.630 4.640 0.002 0.000 0.195 35 D C 1.832 178.073 176.300 -0.098 0.000 0.989 35 D CA 0.526 54.524 54.000 -0.003 0.000 0.827 35 D CB -0.429 40.452 40.800 0.134 0.000 0.966 35 D HN 0.094 nan 8.370 nan 0.000 0.456 36 L N 0.516 121.573 121.223 -0.278 0.000 2.127 36 L HA -0.081 4.260 4.340 0.002 0.000 0.211 36 L C 2.209 178.570 176.870 -0.849 0.000 1.089 36 L CA 1.255 55.729 54.840 -0.609 0.000 0.757 36 L CB -1.162 40.314 42.059 -0.970 0.000 0.899 36 L HN -0.027 nan 8.230 nan 0.000 0.434 37 A N -0.996 121.428 122.820 -0.661 0.000 1.854 37 A HA -0.166 4.155 4.320 0.002 0.000 0.214 37 A C 2.313 179.780 177.584 -0.196 0.000 1.192 37 A CA 1.242 53.115 52.037 -0.273 0.000 0.611 37 A CB -0.312 18.652 19.000 -0.060 0.000 0.832 37 A HN 0.329 nan 8.150 nan 0.000 0.442 38 K N -1.393 118.815 120.400 -0.320 0.000 2.063 38 K HA -0.175 4.146 4.320 0.002 0.000 0.208 38 K C 1.620 177.901 176.600 -0.533 0.000 1.048 38 K CA 2.058 58.044 56.287 -0.502 0.000 0.928 38 K CB -0.325 31.664 32.500 -0.852 0.000 0.713 38 K HN 0.740 nan 8.250 nan 0.000 0.442 39 Y N -0.210 120.056 120.300 -0.055 0.000 2.498 39 Y HA 0.206 4.757 4.550 0.002 0.000 0.259 39 Y C 0.834 176.731 175.900 -0.005 0.000 1.086 39 Y CA -0.453 57.633 58.100 -0.024 0.000 1.287 39 Y CB 0.515 38.963 38.460 -0.020 0.000 1.146 39 Y HN -0.146 nan 8.280 nan 0.000 0.523 40 L N 2.995 124.270 121.223 0.086 0.000 2.295 40 L HA 0.157 4.498 4.340 0.002 0.000 0.288 40 L C -0.167 176.795 176.870 0.153 0.000 1.079 40 L CA -0.505 54.408 54.840 0.123 0.000 0.830 40 L CB 0.352 42.476 42.059 0.109 0.000 1.200 40 L HN 0.012 nan 8.230 nan 0.000 0.438 41 K N 2.867 123.339 120.400 0.120 0.000 2.524 41 K HA 0.004 4.325 4.320 0.002 0.000 0.279 41 K C 1.178 177.821 176.600 0.071 0.000 0.993 41 K CA 0.831 57.163 56.287 0.074 0.000 1.030 41 K CB 0.324 32.840 32.500 0.027 0.000 0.891 41 K HN 0.894 nan 8.250 nan 0.000 0.488 42 G N 2.793 111.623 108.800 0.050 0.000 2.228 42 G HA2 -0.374 3.587 3.960 0.002 0.000 0.270 42 G HA3 -0.374 3.587 3.960 0.002 0.000 0.270 42 G C 0.825 175.758 174.900 0.055 0.000 0.976 42 G CA 0.607 45.720 45.100 0.022 0.000 0.636 42 G HN 0.632 nan 8.290 nan 0.000 0.542 43 F N 2.835 122.781 119.950 -0.007 0.000 2.091 43 F HA -0.128 4.401 4.527 0.002 0.000 0.299 43 F C 2.253 178.047 175.800 -0.010 0.000 1.103 43 F CA 2.453 60.453 58.000 0.001 0.000 1.228 43 F CB -0.084 38.922 39.000 0.011 0.000 0.984 43 F HN 0.328 nan 8.300 nan 0.000 0.477 44 D N -1.419 119.016 120.400 0.059 0.000 2.332 44 D HA -0.091 4.550 4.640 0.002 0.000 0.244 44 D C 0.881 177.132 176.300 -0.082 0.000 1.136 44 D CA 0.643 54.627 54.000 -0.028 0.000 0.884 44 D CB -0.607 40.230 40.800 0.062 0.000 0.906 44 D HN 0.388 nan 8.370 nan 0.000 0.520 45 D N -0.619 119.716 120.400 -0.108 0.000 2.766 45 D HA 0.018 4.659 4.640 0.002 0.000 0.284 45 D C -0.341 175.884 176.300 -0.124 0.000 1.050 45 D CA 0.307 54.253 54.000 -0.091 0.000 0.945 45 D CB 0.792 41.557 40.800 -0.058 0.000 1.272 45 D HN 0.124 nan 8.370 nan 0.000 0.482 46 D N 0.040 120.344 120.400 -0.160 0.000 2.351 46 D HA 0.293 4.934 4.640 0.002 0.000 0.235 46 D C 0.674 176.840 176.300 -0.223 0.000 1.331 46 D CA -0.222 53.680 54.000 -0.162 0.000 0.959 46 D CB 1.058 41.806 40.800 -0.087 0.000 1.432 46 D HN -0.038 nan 8.370 nan 0.000 0.544 47 A N 2.330 124.898 122.820 -0.420 0.000 1.869 47 A HA -0.190 4.131 4.320 0.002 0.000 0.218 47 A C 2.133 179.640 177.584 -0.128 0.000 1.203 47 A CA 2.133 53.812 52.037 -0.596 0.000 0.638 47 A CB -0.577 17.974 19.000 -0.749 0.000 0.831 47 A HN 0.440 nan 8.150 nan 0.000 0.450 48 V N -0.300 119.566 119.914 -0.081 0.000 2.295 48 V HA -0.255 3.866 4.120 0.002 0.000 0.246 48 V C 3.067 179.190 176.094 0.049 0.000 1.049 48 V CA 2.089 64.395 62.300 0.010 0.000 1.024 48 V CB -1.309 30.511 31.823 -0.005 0.000 0.648 48 V HN 0.669 nan 8.190 nan 0.000 0.447 49 A N -0.095 122.739 122.820 0.024 0.000 1.902 49 A HA -0.133 4.188 4.320 0.002 0.000 0.217 49 A C 2.416 180.068 177.584 0.113 0.000 1.181 49 A CA 2.155 54.227 52.037 0.058 0.000 0.623 49 A CB -0.750 18.262 19.000 0.019 0.000 0.818 49 A HN 0.581 nan 8.150 nan 0.000 0.443 50 A N -0.700 122.182 122.820 0.103 0.000 1.898 50 A HA 0.026 4.347 4.320 0.002 0.000 0.216 50 A C 2.232 179.965 177.584 0.248 0.000 1.181 50 A CA 1.748 53.889 52.037 0.172 0.000 0.620 50 A CB -0.856 18.272 19.000 0.213 0.000 0.819 50 A HN 0.375 nan 8.150 nan 0.000 0.442 51 V N -0.172 119.882 119.914 0.234 0.000 2.358 51 V HA -0.202 3.919 4.120 0.002 0.000 0.246 51 V C 3.038 179.239 176.094 0.179 0.000 1.047 51 V CA 1.776 64.203 62.300 0.211 0.000 1.035 51 V CB -1.139 30.802 31.823 0.196 0.000 0.658 51 V HN 0.600 nan 8.190 nan 0.000 0.452 52 A N -1.171 121.747 122.820 0.163 0.000 1.978 52 A HA -0.276 4.045 4.320 0.002 0.000 0.220 52 A C 2.121 179.803 177.584 0.163 0.000 1.170 52 A CA 2.059 54.179 52.037 0.139 0.000 0.636 52 A CB -0.694 18.378 19.000 0.120 0.000 0.810 52 A HN 0.646 nan 8.150 nan 0.000 0.448 53 Y N 0.117 120.467 120.300 0.082 0.000 2.153 53 Y HA -0.191 4.360 4.550 0.002 0.000 0.289 53 Y C 2.619 178.575 175.900 0.093 0.000 1.127 53 Y CA 2.309 60.457 58.100 0.081 0.000 1.131 53 Y CB -0.413 38.092 38.460 0.075 0.000 0.995 53 Y HN 0.445 nan 8.280 nan 0.000 0.505 54 Q N -0.331 119.599 119.800 0.217 0.000 2.170 54 Q HA -0.128 4.213 4.340 0.002 0.000 0.203 54 Q C 1.919 177.976 176.000 0.094 0.000 0.976 54 Q CA 1.963 57.849 55.803 0.139 0.000 0.858 54 Q CB -0.415 28.431 28.738 0.180 0.000 0.907 54 Q HN 0.397 nan 8.270 nan 0.000 0.433 55 V N -0.049 119.928 119.914 0.104 0.000 2.323 55 V HA -0.226 3.895 4.120 0.002 0.000 0.244 55 V C 2.146 178.332 176.094 0.154 0.000 1.041 55 V CA 2.127 64.502 62.300 0.125 0.000 1.025 55 V CB -0.737 31.123 31.823 0.061 0.000 0.656 55 V HN 0.491 nan 8.190 nan 0.000 0.451 56 T N 0.536 115.118 114.554 0.047 0.000 2.746 56 T HA -0.135 4.216 4.350 0.002 0.000 0.267 56 T C 1.679 176.355 174.700 -0.040 0.000 1.039 56 T CA 1.735 63.842 62.100 0.012 0.000 1.142 56 T CB -0.211 68.622 68.868 -0.059 0.000 0.866 56 T HN 0.477 nan 8.240 nan 0.000 0.444 57 N N -0.102 118.509 118.700 -0.149 0.000 2.499 57 N HA 0.238 4.979 4.740 0.002 0.000 0.182 57 N C 1.288 176.770 175.510 -0.047 0.000 1.034 57 N CA 0.867 53.830 53.050 -0.145 0.000 0.882 57 N CB -0.042 38.262 38.487 -0.304 0.000 1.125 57 N HN 0.497 nan 8.380 nan 0.000 0.436 58 G N 1.879 110.678 108.800 -0.002 0.000 2.752 58 G HA2 -0.244 3.717 3.960 0.002 0.000 0.234 58 G HA3 -0.244 3.717 3.960 0.002 0.000 0.234 58 G C -0.686 174.237 174.900 0.038 0.000 1.367 58 G CA 0.283 45.419 45.100 0.059 0.000 0.879 58 G HN 0.628 nan 8.290 nan 0.000 0.563 59 K N -1.210 119.217 120.400 0.046 0.000 2.660 59 K HA 0.515 4.836 4.320 0.002 0.000 0.285 59 K C 0.512 177.126 176.600 0.023 0.000 0.997 59 K CA -0.274 56.033 56.287 0.033 0.000 0.861 59 K CB 0.490 33.020 32.500 0.049 0.000 1.469 59 K HN 1.074 nan 8.250 nan 0.000 0.395 60 N N 0.180 118.886 118.700 0.010 0.000 1.194 60 N HA -0.383 4.358 4.740 0.002 0.000 0.131 60 N C 1.126 176.632 175.510 -0.006 0.000 0.688 60 N CA 2.548 55.598 53.050 -0.000 0.000 0.927 60 N CB -1.672 36.813 38.487 -0.003 0.000 1.224 60 N HN 0.871 nan 8.380 nan 0.000 0.529 61 A N -0.115 122.700 122.820 -0.008 0.000 2.206 61 A HA 0.144 4.465 4.320 0.002 0.000 0.211 61 A C 1.091 178.674 177.584 -0.002 0.000 1.158 61 A CA 0.905 52.933 52.037 -0.015 0.000 0.761 61 A CB -0.267 18.718 19.000 -0.025 0.000 0.801 61 A HN 0.495 nan 8.150 nan 0.000 0.473 62 M N 2.303 121.919 119.600 0.028 0.000 2.108 62 M HA 0.336 4.817 4.480 0.002 0.000 0.347 62 M C -2.587 173.745 176.300 0.054 0.000 1.326 62 M CA -2.724 52.623 55.300 0.078 0.000 1.126 62 M CB 0.824 33.498 32.600 0.122 0.000 1.606 62 M HN -0.052 nan 8.290 nan 0.000 0.462 63 P HA 0.310 nan 4.420 nan 0.000 0.277 63 P C -0.241 176.990 177.300 -0.115 0.000 1.240 63 P CA -0.265 62.762 63.100 -0.121 0.000 0.798 63 P CB 0.758 32.289 31.700 -0.281 0.000 0.979 64 G N 0.294 108.990 108.800 -0.174 0.000 2.448 64 G HA2 0.419 4.380 3.960 0.002 0.000 0.285 64 G HA3 0.419 4.380 3.960 0.002 0.000 0.285 64 G C -0.575 174.176 174.900 -0.247 0.000 1.176 64 G CA -0.474 44.589 45.100 -0.062 0.000 0.852 64 G HN 0.350 nan 8.290 nan 0.000 0.530 65 F N 0.098 120.040 119.950 -0.014 0.000 2.688 65 F HA 0.190 4.716 4.527 -0.000 0.000 0.310 65 F C 1.951 177.745 175.800 -0.009 0.000 1.098 65 F CA -0.744 57.253 58.000 -0.006 0.000 1.228 65 F CB 0.200 39.204 39.000 0.008 0.000 1.042 65 F HN 0.475 nan 8.300 nan 0.000 0.557 66 N N 1.235 119.993 118.700 0.097 0.000 2.096 66 N HA -0.203 4.538 4.740 0.002 0.000 0.195 66 N C 2.148 177.681 175.510 0.039 0.000 1.017 66 N CA 2.114 55.194 53.050 0.050 0.000 0.870 66 N CB -0.336 38.154 38.487 0.006 0.000 1.024 66 N HN 0.329 nan 8.380 nan 0.000 0.434 67 G N -1.091 107.718 108.800 0.016 0.000 2.595 67 G HA2 -0.030 3.931 3.960 0.002 0.000 0.213 67 G HA3 -0.030 3.931 3.960 0.002 0.000 0.213 67 G C 1.579 176.496 174.900 0.027 0.000 1.141 67 G CA 0.047 45.154 45.100 0.011 0.000 0.806 67 G HN 0.299 nan 8.290 nan 0.000 0.530 68 R N -1.119 119.409 120.500 0.047 0.000 2.100 68 R HA 0.219 4.560 4.340 0.002 0.000 0.220 68 R C -0.025 176.342 176.300 0.112 0.000 1.091 68 R CA 0.120 56.266 56.100 0.077 0.000 0.986 68 R CB -0.137 30.218 30.300 0.092 0.000 0.888 68 R HN 0.169 nan 8.270 nan 0.000 0.444 69 L N 0.999 122.312 121.223 0.151 0.000 2.334 69 L HA 0.244 4.585 4.340 0.002 0.000 0.275 69 L C 0.338 177.254 176.870 0.077 0.000 1.036 69 L CA -0.537 54.371 54.840 0.115 0.000 0.807 69 L CB 1.658 43.791 42.059 0.124 0.000 1.231 69 L HN 0.089 nan 8.230 nan 0.000 0.438 70 S N 2.119 117.852 115.700 0.054 0.000 2.617 70 S HA 0.412 4.883 4.470 0.002 0.000 0.269 70 S C -1.978 172.648 174.600 0.043 0.000 1.292 70 S CA -0.935 57.291 58.200 0.042 0.000 1.010 70 S CB 0.872 64.092 63.200 0.032 0.000 0.944 70 S HN 0.506 nan 8.310 nan 0.000 0.536 71 P HA -0.097 nan 4.420 nan 0.000 0.216 71 P C 1.589 178.911 177.300 0.037 0.000 1.150 71 P CA 0.476 63.600 63.100 0.040 0.000 0.837 71 P CB -0.009 31.712 31.700 0.035 0.000 0.786 72 L N -0.127 121.115 121.223 0.032 0.000 2.017 72 L HA -0.195 4.146 4.340 0.002 0.000 0.208 72 L C 2.236 179.124 176.870 0.030 0.000 1.073 72 L CA 1.944 56.801 54.840 0.028 0.000 0.745 72 L CB -1.528 40.544 42.059 0.023 0.000 0.894 72 L HN -0.031 nan 8.230 nan 0.000 0.432 73 Q N -0.876 118.942 119.800 0.029 0.000 2.170 73 Q HA -0.178 4.163 4.340 0.002 0.000 0.203 73 Q C 2.237 178.255 176.000 0.030 0.000 0.976 73 Q CA 1.752 57.571 55.803 0.026 0.000 0.858 73 Q CB -0.139 28.613 28.738 0.024 0.000 0.907 73 Q HN 0.575 nan 8.270 nan 0.000 0.433 74 I N 0.453 121.044 120.570 0.036 0.000 2.233 74 I HA -0.204 3.967 4.170 0.002 0.000 0.243 74 I C 2.258 178.407 176.117 0.053 0.000 1.093 74 I CA 0.809 62.133 61.300 0.040 0.000 1.380 74 I CB -0.189 37.841 38.000 0.050 0.000 1.067 74 I HN 0.137 nan 8.210 nan 0.000 0.413 75 E N 0.813 121.044 120.200 0.051 0.000 2.204 75 E HA -0.217 4.134 4.350 0.002 0.000 0.195 75 E C 1.611 178.245 176.600 0.056 0.000 0.990 75 E CA 1.166 57.597 56.400 0.052 0.000 0.821 75 E CB -0.187 29.537 29.700 0.041 0.000 0.750 75 E HN 0.438 nan 8.360 nan 0.000 0.477 76 D N -0.134 120.298 120.400 0.054 0.000 2.123 76 D HA -0.099 4.542 4.640 0.002 0.000 0.200 76 D C 1.937 178.299 176.300 0.103 0.000 0.976 76 D CA 0.458 54.494 54.000 0.061 0.000 0.831 76 D CB -0.146 40.678 40.800 0.040 0.000 0.974 76 D HN 0.017 nan 8.370 nan 0.000 0.469 77 V N 0.555 120.535 119.914 0.109 0.000 2.667 77 V HA -0.099 4.022 4.120 0.002 0.000 0.252 77 V C 2.094 178.313 176.094 0.210 0.000 1.065 77 V CA 1.745 64.159 62.300 0.191 0.000 1.083 77 V CB -0.251 31.659 31.823 0.145 0.000 0.692 77 V HN 0.152 nan 8.190 nan 0.000 0.468 78 A N 0.026 122.925 122.820 0.133 0.000 1.873 78 A HA -0.040 4.281 4.320 0.002 0.000 0.215 78 A C 2.426 180.058 177.584 0.079 0.000 1.186 78 A CA 1.997 54.101 52.037 0.112 0.000 0.616 78 A CB -1.008 18.047 19.000 0.093 0.000 0.823 78 A HN 0.747 nan 8.150 nan 0.000 0.442 79 A N -1.526 121.335 122.820 0.068 0.000 1.933 79 A HA -0.110 4.211 4.320 0.002 0.000 0.218 79 A C 2.142 179.728 177.584 0.005 0.000 1.175 79 A CA 1.728 53.782 52.037 0.029 0.000 0.628 79 A CB -0.800 18.220 19.000 0.033 0.000 0.814 79 A HN 0.769 nan 8.150 nan 0.000 0.444 80 Y N 0.443 120.710 120.300 -0.055 0.000 2.145 80 Y HA -0.152 4.398 4.550 0.001 0.000 0.286 80 Y C 2.310 178.082 175.900 -0.213 0.000 1.145 80 Y CA 1.809 59.837 58.100 -0.120 0.000 1.148 80 Y CB -0.496 37.919 38.460 -0.076 0.000 0.981 80 Y HN 0.051 nan 8.280 nan 0.000 0.507 81 V N -0.746 119.000 119.914 -0.281 0.000 2.295 81 V HA -0.297 3.824 4.120 0.002 0.000 0.246 81 V C 2.395 178.317 176.094 -0.286 0.000 1.049 81 V CA 1.822 63.945 62.300 -0.296 0.000 1.024 81 V CB -0.765 31.097 31.823 0.065 0.000 0.648 81 V HN 0.360 nan 8.190 nan 0.000 0.447 82 V N 0.324 120.163 119.914 -0.126 0.000 2.343 82 V HA -0.279 3.842 4.120 0.002 0.000 0.247 82 V C 2.334 178.307 176.094 -0.203 0.000 1.051 82 V CA 2.346 64.611 62.300 -0.058 0.000 1.036 82 V CB -0.705 31.114 31.823 -0.008 0.000 0.654 82 V HN 0.638 nan 8.190 nan 0.000 0.451 83 D N -0.529 119.695 120.400 -0.294 0.000 2.104 83 D HA -0.186 4.455 4.640 0.002 0.000 0.194 83 D C 2.264 178.249 176.300 -0.525 0.000 0.994 83 D CA 1.267 55.066 54.000 -0.336 0.000 0.830 83 D CB -0.054 40.569 40.800 -0.294 0.000 0.959 83 D HN 0.294 nan 8.370 nan 0.000 0.452 84 Q N -0.108 119.144 119.800 -0.913 0.000 2.119 84 Q HA 0.006 4.347 4.340 0.002 0.000 0.201 84 Q C 2.164 177.394 176.000 -1.284 0.000 0.972 84 Q CA 1.216 56.176 55.803 -1.404 0.000 0.847 84 Q CB -0.562 26.579 28.738 -2.662 0.000 0.903 84 Q HN 0.387 nan 8.270 nan 0.000 0.433 85 A N 1.408 123.746 122.820 -0.803 0.000 1.858 85 A HA -0.171 4.150 4.320 0.002 0.000 0.216 85 A C 1.959 179.428 177.584 -0.193 0.000 1.190 85 A CA 1.328 53.188 52.037 -0.293 0.000 0.617 85 A CB -0.321 18.674 19.000 -0.008 0.000 0.827 85 A HN 0.195 nan 8.150 nan 0.000 0.443 86 E N -0.066 120.029 120.200 -0.175 0.000 2.204 86 E HA -0.145 4.206 4.350 0.002 0.000 0.195 86 E C 1.660 178.179 176.600 -0.134 0.000 0.990 86 E CA 1.082 57.418 56.400 -0.107 0.000 0.821 86 E CB -0.184 29.461 29.700 -0.092 0.000 0.750 86 E HN 0.619 nan 8.360 nan 0.000 0.477 87 K N -0.979 119.287 120.400 -0.224 0.000 2.379 87 K HA 0.057 4.378 4.320 0.002 0.000 0.194 87 K C 0.897 177.412 176.600 -0.142 0.000 1.031 87 K CA 0.554 56.731 56.287 -0.183 0.000 1.037 87 K CB 0.607 32.973 32.500 -0.224 0.000 0.824 87 K HN 0.218 nan 8.250 nan 0.000 0.516 88 G N 0.462 109.170 108.800 -0.153 0.000 2.175 88 G HA2 -0.237 3.724 3.960 0.002 0.000 0.244 88 G HA3 -0.237 3.724 3.960 0.002 0.000 0.244 88 G C -0.380 174.593 174.900 0.123 0.000 0.982 88 G CA -0.091 45.007 45.100 -0.003 0.000 0.641 88 G HN 0.318 nan 8.290 nan 0.000 0.527 89 W N 0.000 121.254 121.300 -0.077 0.000 2.388 89 W HA 0.000 4.662 4.660 0.003 0.000 0.303 89 W CA 0.000 57.300 57.345 -0.075 0.000 1.226 89 W CB 0.000 29.422 29.460 -0.064 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535