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 2obp_1_A DATA FIRST_RESID 12 DATA SEQUENCE GIDPAIVEVL LVLREAGIEN GATPWSLPKI AKRAQLPXSV LRRVLTQLQA DATA SEQUENCE AGLADVSVEA DGRGHASLTQ EGAALAAQLF P 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 12 G C 0.000 174.909 174.900 0.015 0.000 0.946 12 G CA 0.000 45.107 45.100 0.012 0.000 0.502 13 I N 1.694 122.275 120.570 0.020 0.000 2.396 13 I HA 0.362 4.532 4.170 0.000 0.000 0.292 13 I C -0.524 175.610 176.117 0.028 0.000 0.999 13 I CA -0.718 60.597 61.300 0.026 0.000 1.310 13 I CB 1.249 39.271 38.000 0.036 0.000 1.404 13 I HN -0.044 nan 8.210 nan 0.000 0.496 14 D N 9.639 130.055 120.400 0.028 0.000 2.363 14 D HA 0.071 4.711 4.640 0.000 0.000 0.263 14 D C -1.574 174.746 176.300 0.033 0.000 1.258 14 D CA -1.919 52.096 54.000 0.026 0.000 0.907 14 D CB 1.204 42.018 40.800 0.023 0.000 1.107 14 D HN 0.304 nan 8.370 nan 0.000 0.495 15 P HA -0.085 nan 4.420 nan 0.000 0.221 15 P C 0.981 178.294 177.300 0.022 0.000 1.150 15 P CA 0.610 63.727 63.100 0.028 0.000 0.800 15 P CB 0.237 31.949 31.700 0.020 0.000 0.787 16 A N 0.137 122.969 122.820 0.020 0.000 1.930 16 A HA -0.104 4.217 4.320 0.000 0.000 0.217 16 A C 2.310 179.907 177.584 0.021 0.000 1.175 16 A CA 1.107 53.154 52.037 0.017 0.000 0.627 16 A CB -1.409 17.600 19.000 0.016 0.000 0.815 16 A HN 0.119 nan 8.150 nan 0.000 0.443 17 I N -0.524 120.064 120.570 0.030 0.000 2.252 17 I HA -0.186 3.984 4.170 0.000 0.000 0.245 17 I C 2.320 178.471 176.117 0.057 0.000 1.102 17 I CA 0.947 62.271 61.300 0.039 0.000 1.385 17 I CB -0.355 37.670 38.000 0.041 0.000 1.064 17 I HN 0.133 nan 8.210 nan 0.000 0.414 18 V N 0.759 120.718 119.914 0.074 0.000 2.287 18 V HA -0.304 3.816 4.120 0.000 0.000 0.248 18 V C 2.531 178.615 176.094 -0.017 0.000 1.053 18 V CA 2.202 64.567 62.300 0.108 0.000 1.027 18 V CB -0.625 31.277 31.823 0.131 0.000 0.646 18 V HN 0.405 nan 8.190 nan 0.000 0.447 19 E N 0.147 120.331 120.200 -0.027 0.000 2.072 19 E HA -0.153 4.197 4.350 0.000 0.000 0.191 19 E C 2.044 178.609 176.600 -0.059 0.000 0.985 19 E CA 1.372 57.735 56.400 -0.062 0.000 0.801 19 E CB -0.319 29.364 29.700 -0.027 0.000 0.750 19 E HN 0.368 nan 8.360 nan 0.000 0.452 20 V N 0.641 120.542 119.914 -0.022 0.000 2.343 20 V HA -0.249 3.871 4.120 0.000 0.000 0.247 20 V C 2.434 178.505 176.094 -0.037 0.000 1.051 20 V CA 1.626 63.917 62.300 -0.015 0.000 1.036 20 V CB -0.497 31.331 31.823 0.007 0.000 0.654 20 V HN 0.304 nan 8.190 nan 0.000 0.451 21 L N -0.828 120.387 121.223 -0.014 0.000 2.042 21 L HA -0.217 4.123 4.340 0.000 0.000 0.210 21 L C 2.427 179.238 176.870 -0.098 0.000 1.076 21 L CA 1.574 56.421 54.840 0.012 0.000 0.749 21 L CB -0.498 41.669 42.059 0.181 0.000 0.893 21 L HN 0.307 nan 8.230 nan 0.000 0.432 22 L N -1.177 119.886 121.223 -0.266 0.000 2.046 22 L HA -0.212 4.128 4.340 0.000 0.000 0.208 22 L C 2.494 179.233 176.870 -0.218 0.000 1.077 22 L CA 0.944 55.557 54.840 -0.379 0.000 0.747 22 L CB -0.462 41.310 42.059 -0.478 0.000 0.896 22 L HN 0.061 nan 8.230 nan 0.000 0.432 23 V N -0.004 119.817 119.914 -0.155 0.000 2.358 23 V HA -0.276 3.844 4.120 0.000 0.000 0.246 23 V C 2.343 178.252 176.094 -0.308 0.000 1.047 23 V CA 1.567 63.785 62.300 -0.137 0.000 1.035 23 V CB -0.320 31.497 31.823 -0.011 0.000 0.658 23 V HN 0.344 nan 8.190 nan 0.000 0.452 24 L N -0.273 120.806 121.223 -0.241 0.000 2.093 24 L HA -0.165 4.175 4.340 0.000 0.000 0.208 24 L C 2.708 179.412 176.870 -0.277 0.000 1.085 24 L CA 1.756 56.423 54.840 -0.289 0.000 0.755 24 L CB -0.612 41.358 42.059 -0.150 0.000 0.904 24 L HN 0.312 nan 8.230 nan 0.000 0.435 25 R N 0.676 121.066 120.500 -0.183 0.000 2.073 25 R HA -0.238 4.102 4.340 0.000 0.000 0.234 25 R C 2.205 178.401 176.300 -0.174 0.000 1.134 25 R CA 1.929 57.950 56.100 -0.131 0.000 0.952 25 R CB -0.244 30.025 30.300 -0.052 0.000 0.850 25 R HN 0.348 nan 8.270 nan 0.000 0.433 26 E N -0.053 120.022 120.200 -0.208 0.000 2.070 26 E HA -0.242 4.108 4.350 0.000 0.000 0.197 26 E C 1.820 178.246 176.600 -0.289 0.000 1.004 26 E CA 1.448 57.739 56.400 -0.180 0.000 0.805 26 E CB -0.200 29.431 29.700 -0.114 0.000 0.744 26 E HN 0.524 nan 8.360 nan 0.000 0.451 27 A N 0.441 122.839 122.820 -0.703 0.000 1.940 27 A HA -0.126 4.194 4.320 0.000 0.000 0.219 27 A C 2.261 179.591 177.584 -0.423 0.000 1.176 27 A CA 1.776 53.191 52.037 -1.037 0.000 0.631 27 A CB -0.795 17.062 19.000 -1.905 0.000 0.814 27 A HN 0.428 nan 8.150 nan 0.000 0.446 28 G N -1.138 107.483 108.800 -0.298 0.000 3.042 28 G HA2 0.214 4.174 3.960 0.000 0.000 0.212 28 G HA3 0.214 4.174 3.960 0.000 0.000 0.212 28 G C 1.237 176.087 174.900 -0.083 0.000 1.166 28 G CA 0.340 45.346 45.100 -0.155 0.000 0.767 28 G HN 0.446 nan 8.290 nan 0.000 0.546 29 I N 0.213 120.740 120.570 -0.071 0.000 2.163 29 I HA -0.105 4.065 4.170 0.000 0.000 0.243 29 I C 1.481 177.592 176.117 -0.009 0.000 1.085 29 I CA 0.890 62.172 61.300 -0.029 0.000 1.347 29 I CB 0.114 38.106 38.000 -0.013 0.000 1.044 29 I HN 0.193 nan 8.210 nan 0.000 0.408 30 E N 2.276 122.478 120.200 0.003 0.000 2.180 30 E HA 0.009 4.359 4.350 0.000 0.000 0.283 30 E C -0.096 176.508 176.600 0.006 0.000 1.061 30 E CA -0.342 56.067 56.400 0.015 0.000 0.861 30 E CB 0.376 30.098 29.700 0.038 0.000 1.056 30 E HN 0.136 nan 8.360 nan 0.000 0.407 31 N N 3.116 121.818 118.700 0.003 0.000 2.458 31 N HA 0.024 4.764 4.740 0.000 0.000 0.258 31 N C 0.795 176.306 175.510 0.003 0.000 1.219 31 N CA 1.628 54.678 53.050 -0.001 0.000 0.902 31 N CB 0.593 39.080 38.487 -0.000 0.000 1.076 31 N HN 0.718 nan 8.380 nan 0.000 0.455 32 G N 1.223 110.023 108.800 -0.001 0.000 2.168 32 G HA2 -0.239 3.721 3.960 0.000 0.000 0.263 32 G HA3 -0.239 3.721 3.960 0.000 0.000 0.263 32 G C 0.289 175.191 174.900 0.005 0.000 0.977 32 G CA 0.443 45.543 45.100 0.000 0.000 0.659 32 G HN 0.977 nan 8.290 nan 0.000 0.533 33 A N 0.141 122.969 122.820 0.012 0.000 2.445 33 A HA 0.600 4.920 4.320 0.000 0.000 0.242 33 A C 0.957 178.556 177.584 0.025 0.000 1.075 33 A CA 1.090 53.148 52.037 0.035 0.000 0.777 33 A CB 0.233 19.271 19.000 0.064 0.000 1.013 33 A HN 0.846 nan 8.150 nan 0.000 0.493 34 T N 4.448 119.025 114.554 0.039 0.000 2.888 34 T HA 0.348 4.698 4.350 0.000 0.000 0.301 34 T C -2.137 172.594 174.700 0.052 0.000 1.001 34 T CA -0.111 61.992 62.100 0.005 0.000 1.147 34 T CB 0.002 68.871 68.868 0.002 0.000 0.931 34 T HN 0.518 nan 8.240 nan 0.000 0.541 35 P HA 0.105 nan 4.420 nan 0.000 0.269 35 P C -0.461 176.957 177.300 0.196 0.000 1.209 35 P CA -0.529 62.575 63.100 0.007 0.000 0.776 35 P CB 0.384 32.038 31.700 -0.078 0.000 0.876 36 W N 1.437 122.736 121.300 -0.002 0.000 2.170 36 W HA 0.204 4.864 4.660 0.000 0.000 0.336 36 W C 0.953 177.514 176.519 0.069 0.000 1.283 36 W CA -0.691 56.665 57.345 0.018 0.000 1.224 36 W CB -0.559 28.910 29.460 0.015 0.000 1.132 36 W HN 0.333 nan 8.180 nan 0.000 0.571 37 S N 2.495 118.348 115.700 0.254 0.000 2.584 37 S HA 0.153 4.623 4.470 0.000 0.000 0.270 37 S C 1.160 175.860 174.600 0.167 0.000 1.346 37 S CA -0.550 57.763 58.200 0.189 0.000 1.018 37 S CB 0.668 63.927 63.200 0.099 0.000 0.899 37 S HN 0.449 nan 8.310 nan 0.000 0.542 38 L N 1.119 122.416 121.223 0.124 0.000 2.012 38 L HA -0.039 4.302 4.340 0.000 0.000 0.210 38 L C -0.621 176.296 176.870 0.079 0.000 1.073 38 L CA 1.290 56.187 54.840 0.095 0.000 0.748 38 L CB -2.059 40.034 42.059 0.057 0.000 0.891 38 L HN 0.512 nan 8.230 nan 0.000 0.431 39 P HA -0.178 nan 4.420 nan 0.000 0.218 39 P C 1.487 178.803 177.300 0.027 0.000 1.149 39 P CA 1.272 64.391 63.100 0.032 0.000 0.817 39 P CB 0.026 31.734 31.700 0.013 0.000 0.785 40 K N -0.001 120.413 120.400 0.024 0.000 2.057 40 K HA -0.104 4.216 4.320 0.000 0.000 0.206 40 K C 1.956 178.619 176.600 0.104 0.000 1.050 40 K CA 1.221 57.495 56.287 -0.022 0.000 0.935 40 K CB -0.538 31.875 32.500 -0.144 0.000 0.715 40 K HN 0.034 nan 8.250 nan 0.000 0.439 41 I N 1.101 121.807 120.570 0.227 0.000 2.179 41 I HA -0.278 3.893 4.170 0.000 0.000 0.242 41 I C 2.507 178.712 176.117 0.147 0.000 1.088 41 I CA 1.303 62.766 61.300 0.271 0.000 1.357 41 I CB -0.394 37.733 38.000 0.212 0.000 1.051 41 I HN 0.248 nan 8.210 nan 0.000 0.409 42 A N 0.734 123.610 122.820 0.093 0.000 1.902 42 A HA -0.276 4.044 4.320 0.000 0.000 0.217 42 A C 2.413 180.024 177.584 0.046 0.000 1.181 42 A CA 2.076 54.147 52.037 0.057 0.000 0.623 42 A CB -0.581 18.443 19.000 0.040 0.000 0.818 42 A HN 0.394 nan 8.150 nan 0.000 0.443 43 K N -0.760 119.662 120.400 0.037 0.000 2.026 43 K HA -0.156 4.164 4.320 0.000 0.000 0.208 43 K C 2.164 178.782 176.600 0.030 0.000 1.048 43 K CA 1.274 57.571 56.287 0.017 0.000 0.929 43 K CB -0.166 32.327 32.500 -0.012 0.000 0.713 43 K HN 0.309 nan 8.250 nan 0.000 0.439 44 R N -0.150 120.389 120.500 0.064 0.000 2.148 44 R HA -0.011 4.329 4.340 0.000 0.000 0.223 44 R C 2.082 178.430 176.300 0.080 0.000 1.088 44 R CA 1.045 57.200 56.100 0.092 0.000 0.985 44 R CB -0.237 30.187 30.300 0.208 0.000 0.880 44 R HN 0.267 nan 8.270 nan 0.000 0.451 45 A N 0.699 123.564 122.820 0.075 0.000 2.169 45 A HA -0.056 4.265 4.320 0.000 0.000 0.212 45 A C 0.493 178.092 177.584 0.025 0.000 1.153 45 A CA 0.089 52.151 52.037 0.041 0.000 0.756 45 A CB -0.012 19.012 19.000 0.040 0.000 0.813 45 A HN 0.372 nan 8.150 nan 0.000 0.471 46 Q N -1.456 118.359 119.800 0.026 0.000 2.468 46 Q HA -0.159 4.181 4.340 0.000 0.000 0.289 46 Q C -1.040 174.969 176.000 0.015 0.000 1.299 46 Q CA 0.596 56.408 55.803 0.016 0.000 0.838 46 Q CB -1.864 26.880 28.738 0.011 0.000 1.195 46 Q HN 0.641 nan 8.270 nan 0.000 0.456 47 L N -0.056 121.178 121.223 0.019 0.000 2.362 47 L HA 0.604 4.944 4.340 0.000 0.000 0.271 47 L C -1.780 175.100 176.870 0.017 0.000 1.002 47 L CA -2.301 52.550 54.840 0.017 0.000 0.818 47 L CB 1.313 43.385 42.059 0.020 0.000 1.298 47 L HN -0.085 nan 8.230 nan 0.000 0.420 51 V N 2.892 122.813 119.914 0.011 0.000 2.358 51 V HA 0.011 4.132 4.120 0.000 0.000 0.246 51 V C 2.435 178.537 176.094 0.015 0.000 1.047 51 V CA 1.967 64.275 62.300 0.012 0.000 1.035 51 V CB -0.748 31.082 31.823 0.012 0.000 0.658 51 V HN 0.499 nan 8.190 nan 0.000 0.452 52 L N 0.499 121.733 121.223 0.018 0.000 2.012 52 L HA -0.166 4.174 4.340 0.000 0.000 0.210 52 L C 2.605 179.486 176.870 0.018 0.000 1.073 52 L CA 1.964 56.818 54.840 0.022 0.000 0.748 52 L CB -0.668 41.409 42.059 0.030 0.000 0.891 52 L HN 0.166 nan 8.230 nan 0.000 0.431 53 R N -0.927 119.582 120.500 0.015 0.000 2.105 53 R HA -0.161 4.179 4.340 0.000 0.000 0.239 53 R C 2.447 178.752 176.300 0.009 0.000 1.135 53 R CA 1.236 57.342 56.100 0.011 0.000 0.967 53 R CB -0.501 29.803 30.300 0.008 0.000 0.861 53 R HN 0.352 nan 8.270 nan 0.000 0.442 54 R N 1.150 121.655 120.500 0.009 0.000 2.070 54 R HA -0.100 4.240 4.340 0.000 0.000 0.233 54 R C 2.028 178.334 176.300 0.010 0.000 1.137 54 R CA 1.537 57.642 56.100 0.008 0.000 0.945 54 R CB -0.566 29.739 30.300 0.009 0.000 0.845 54 R HN 0.098 nan 8.270 nan 0.000 0.430 55 V N 1.802 121.724 119.914 0.012 0.000 2.343 55 V HA -0.249 3.871 4.120 0.000 0.000 0.247 55 V C 2.593 178.695 176.094 0.013 0.000 1.051 55 V CA 1.705 64.014 62.300 0.014 0.000 1.036 55 V CB -0.432 31.401 31.823 0.017 0.000 0.654 55 V HN 0.277 nan 8.190 nan 0.000 0.451 56 L N -0.572 120.658 121.223 0.013 0.000 2.093 56 L HA -0.156 4.184 4.340 0.000 0.000 0.208 56 L C 2.628 179.501 176.870 0.006 0.000 1.085 56 L CA 1.809 56.656 54.840 0.010 0.000 0.755 56 L CB -0.986 41.080 42.059 0.011 0.000 0.904 56 L HN 0.339 nan 8.230 nan 0.000 0.435 57 T N -0.748 113.809 114.554 0.005 0.000 2.720 57 T HA -0.256 4.095 4.350 0.000 0.000 0.268 57 T C 1.909 176.611 174.700 0.004 0.000 1.037 57 T CA 1.454 63.555 62.100 0.002 0.000 1.144 57 T CB -0.162 68.707 68.868 0.002 0.000 0.864 57 T HN 0.399 nan 8.240 nan 0.000 0.444 58 Q N 0.193 119.996 119.800 0.006 0.000 2.079 58 Q HA 0.067 4.407 4.340 0.000 0.000 0.200 58 Q C 2.417 178.421 176.000 0.008 0.000 0.974 58 Q CA 1.014 56.822 55.803 0.007 0.000 0.840 58 Q CB -0.299 28.445 28.738 0.009 0.000 0.898 58 Q HN 0.463 nan 8.270 nan 0.000 0.430 59 L N 0.339 121.568 121.223 0.009 0.000 2.141 59 L HA -0.210 4.130 4.340 0.000 0.000 0.209 59 L C 2.601 179.474 176.870 0.006 0.000 1.094 59 L CA 1.153 55.999 54.840 0.010 0.000 0.763 59 L CB -0.335 41.732 42.059 0.013 0.000 0.908 59 L HN 0.316 nan 8.230 nan 0.000 0.437 60 Q N 0.255 120.057 119.800 0.004 0.000 2.079 60 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 60 Q C 2.320 178.321 176.000 0.001 0.000 0.974 60 Q CA 1.542 57.346 55.803 0.002 0.000 0.840 60 Q CB -0.055 28.683 28.738 -0.001 0.000 0.898 60 Q HN 0.460 nan 8.270 nan 0.000 0.430 61 A N 0.674 123.495 122.820 0.001 0.000 1.940 61 A HA -0.131 4.189 4.320 0.000 0.000 0.219 61 A C 2.174 179.759 177.584 0.001 0.000 1.176 61 A CA 1.692 53.729 52.037 0.001 0.000 0.631 61 A CB -0.884 18.117 19.000 0.001 0.000 0.814 61 A HN 0.544 nan 8.150 nan 0.000 0.446 62 A N -2.052 120.769 122.820 0.002 0.000 2.208 62 A HA 0.400 4.720 4.320 0.000 0.000 0.209 62 A C 1.854 179.439 177.584 0.001 0.000 1.161 62 A CA 1.231 53.269 52.037 0.001 0.000 0.782 62 A CB -0.909 18.093 19.000 0.003 0.000 0.816 62 A HN 1.929 nan 8.150 nan 0.000 0.477 63 G N -1.298 107.503 108.800 0.001 0.000 2.143 63 G HA2 -0.253 3.707 3.960 0.000 0.000 0.249 63 G HA3 -0.253 3.707 3.960 0.000 0.000 0.249 63 G C 0.669 175.570 174.900 0.001 0.000 0.981 63 G CA 0.539 45.640 45.100 0.001 0.000 0.665 63 G HN 0.489 nan 8.290 nan 0.000 0.528 64 L N -0.619 120.605 121.223 0.003 0.000 2.513 64 L HA 0.602 4.942 4.340 0.000 0.000 0.222 64 L C 1.363 178.235 176.870 0.004 0.000 1.096 64 L CA 0.915 55.758 54.840 0.004 0.000 0.857 64 L CB 0.150 42.214 42.059 0.008 0.000 1.026 64 L HN 0.538 nan 8.230 nan 0.000 0.469 65 A N -0.627 122.195 122.820 0.004 0.000 2.475 65 A HA 0.531 4.851 4.320 0.000 0.000 0.301 65 A C -1.681 175.906 177.584 0.006 0.000 1.059 65 A CA -0.464 51.576 52.037 0.004 0.000 0.710 65 A CB 1.779 20.782 19.000 0.004 0.000 1.288 65 A HN -0.046 nan 8.150 nan 0.000 0.408 66 D N 1.123 121.530 120.400 0.012 0.000 2.233 66 D HA 0.522 5.162 4.640 0.000 0.000 0.240 66 D C -1.096 175.211 176.300 0.011 0.000 1.074 66 D CA 0.046 54.055 54.000 0.015 0.000 0.838 66 D CB 1.586 42.406 40.800 0.033 0.000 1.124 66 D HN 0.195 nan 8.370 nan 0.000 0.475 67 V N 2.948 122.853 119.914 -0.015 0.000 2.407 67 V HA 0.390 4.510 4.120 0.000 0.000 0.291 67 V C -0.020 176.016 176.094 -0.096 0.000 1.018 67 V CA -0.810 61.464 62.300 -0.043 0.000 0.842 67 V CB 1.412 33.219 31.823 -0.027 0.000 0.996 67 V HN 0.572 nan 8.190 nan 0.000 0.426 68 S N 4.822 120.388 115.700 -0.223 0.000 2.566 68 S HA 0.733 5.203 4.470 0.000 0.000 0.324 68 S C -0.604 173.800 174.600 -0.326 0.000 1.081 68 S CA -0.500 57.517 58.200 -0.304 0.000 1.105 68 S CB 1.011 63.933 63.200 -0.464 0.000 0.981 68 S HN 0.922 nan 8.310 nan 0.000 0.464 69 V N 2.408 122.224 119.914 -0.163 0.000 2.864 69 V HA 0.738 4.858 4.120 0.000 0.000 0.314 69 V C -0.165 175.891 176.094 -0.064 0.000 1.073 69 V CA -0.835 61.402 62.300 -0.106 0.000 0.956 69 V CB 1.587 33.371 31.823 -0.065 0.000 1.023 69 V HN 0.811 nan 8.190 nan 0.000 0.435 70 E N 1.756 121.933 120.200 -0.038 0.000 2.504 70 E HA 0.620 4.970 4.350 0.000 0.000 0.253 70 E C 1.323 177.916 176.600 -0.012 0.000 1.151 70 E CA -0.387 56.003 56.400 -0.016 0.000 0.972 70 E CB 1.684 31.383 29.700 -0.002 0.000 1.247 70 E HN 0.884 nan 8.360 nan 0.000 0.519 71 A N 1.185 124.002 122.820 -0.005 0.000 1.972 71 A HA -0.190 4.130 4.320 0.000 0.000 0.219 71 A C 1.473 179.055 177.584 -0.003 0.000 1.169 71 A CA 2.089 54.124 52.037 -0.004 0.000 0.635 71 A CB -0.587 18.412 19.000 -0.001 0.000 0.810 71 A HN 0.636 nan 8.150 nan 0.000 0.446 72 D N -1.972 118.427 120.400 -0.002 0.000 2.349 72 D HA 0.233 4.873 4.640 0.000 0.000 0.224 72 D C 1.185 177.484 176.300 -0.003 0.000 1.029 72 D CA 0.992 54.992 54.000 -0.001 0.000 0.879 72 D CB -0.637 40.164 40.800 0.002 0.000 0.906 72 D HN 0.801 nan 8.370 nan 0.000 0.528 73 G N 0.190 108.985 108.800 -0.007 0.000 2.176 73 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 73 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 73 G C 0.313 175.207 174.900 -0.010 0.000 0.979 73 G CA 0.003 45.097 45.100 -0.010 0.000 0.641 73 G HN 0.467 nan 8.290 nan 0.000 0.530 74 R N 0.102 120.599 120.500 -0.006 0.000 2.500 74 R HA 0.647 4.987 4.340 0.000 0.000 0.277 74 R C 0.791 177.085 176.300 -0.011 0.000 1.026 74 R CA 0.389 56.490 56.100 0.000 0.000 1.058 74 R CB 1.478 31.785 30.300 0.012 0.000 1.078 74 R HN 0.730 nan 8.270 nan 0.000 0.509 75 G N 0.225 109.023 108.800 -0.002 0.000 2.552 75 G HA2 0.160 4.120 3.960 0.000 0.000 0.137 75 G HA3 0.160 4.120 3.960 0.000 0.000 0.137 75 G C -1.672 173.253 174.900 0.041 0.000 1.135 75 G CA -0.533 44.548 45.100 -0.032 0.000 1.047 75 G HN 0.783 nan 8.290 nan 0.000 0.501 76 H N -1.477 117.619 119.070 0.044 0.000 2.990 76 H HA 0.929 5.485 4.556 0.000 0.000 0.343 76 H C -0.428 174.930 175.328 0.049 0.000 1.270 76 H CA -0.554 55.532 56.048 0.063 0.000 1.118 76 H CB 1.417 31.224 29.762 0.075 0.000 1.861 76 H HN 1.531 nan 8.280 nan 0.000 0.544 77 A N 0.479 123.439 122.820 0.233 0.000 2.606 77 A HA 0.841 5.161 4.320 0.000 0.000 0.293 77 A C -1.094 176.554 177.584 0.107 0.000 1.082 77 A CA -0.169 51.946 52.037 0.131 0.000 0.685 77 A CB 1.399 20.436 19.000 0.061 0.000 1.284 77 A HN 1.546 nan 8.150 nan 0.000 0.408 78 S N -0.280 115.452 115.700 0.052 0.000 2.611 78 S HA 0.681 5.151 4.470 0.000 0.000 0.268 78 S C -1.069 173.520 174.600 -0.018 0.000 1.156 78 S CA -0.847 57.346 58.200 -0.011 0.000 0.817 78 S CB 0.358 63.558 63.200 0.000 0.000 1.122 78 S HN 0.849 nan 8.310 nan 0.000 0.466 79 L N 2.475 123.671 121.223 -0.044 0.000 2.397 79 L HA 0.390 4.730 4.340 0.000 0.000 0.271 79 L C 1.349 178.211 176.870 -0.013 0.000 1.148 79 L CA -0.479 54.346 54.840 -0.026 0.000 0.825 79 L CB 0.741 42.780 42.059 -0.033 0.000 1.117 79 L HN 1.007 nan 8.230 nan 0.000 0.456 80 T N -1.587 112.964 114.554 -0.004 0.000 2.701 80 T HA -0.063 4.287 4.350 0.000 0.000 0.303 80 T C 0.881 175.578 174.700 -0.005 0.000 1.030 80 T CA -0.012 62.087 62.100 -0.001 0.000 1.010 80 T CB 1.143 70.011 68.868 0.001 0.000 1.007 80 T HN 0.539 nan 8.240 nan 0.000 0.532 81 Q N 0.054 119.852 119.800 -0.003 0.000 2.096 81 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 81 Q C 2.238 178.235 176.000 -0.005 0.000 0.982 81 Q CA 2.371 58.171 55.803 -0.005 0.000 0.850 81 Q CB -1.010 27.726 28.738 -0.003 0.000 0.901 81 Q HN 0.889 nan 8.270 nan 0.000 0.422 82 E N -0.223 119.975 120.200 -0.004 0.000 2.051 82 E HA -0.034 4.316 4.350 0.000 0.000 0.192 82 E C 2.120 178.717 176.600 -0.004 0.000 0.991 82 E CA 1.469 57.867 56.400 -0.005 0.000 0.799 82 E CB -0.873 28.824 29.700 -0.004 0.000 0.748 82 E HN 0.624 nan 8.360 nan 0.000 0.449 83 G N 0.411 109.209 108.800 -0.002 0.000 2.422 83 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 83 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 83 G C 1.658 176.561 174.900 0.004 0.000 1.146 83 G CA 0.966 46.068 45.100 0.003 0.000 0.769 83 G HN 0.389 nan 8.290 nan 0.000 0.547 84 A N 1.170 123.988 122.820 -0.003 0.000 1.873 84 A HA 0.316 4.636 4.320 0.000 0.000 0.215 84 A C 2.817 180.401 177.584 0.001 0.000 1.186 84 A CA 2.194 54.228 52.037 -0.006 0.000 0.616 84 A CB -0.799 18.192 19.000 -0.015 0.000 0.823 84 A HN 0.745 nan 8.150 nan 0.000 0.442 85 A N -0.604 122.215 122.820 -0.003 0.000 1.898 85 A HA -0.006 4.314 4.320 0.000 0.000 0.216 85 A C 2.149 179.728 177.584 -0.007 0.000 1.181 85 A CA 1.686 53.721 52.037 -0.005 0.000 0.620 85 A CB -0.590 18.406 19.000 -0.008 0.000 0.819 85 A HN 0.674 nan 8.150 nan 0.000 0.442 86 L N -0.334 120.883 121.223 -0.010 0.000 2.056 86 L HA 0.005 4.345 4.340 0.000 0.000 0.207 86 L C 2.645 179.500 176.870 -0.025 0.000 1.078 86 L CA 2.055 56.880 54.840 -0.025 0.000 0.749 86 L CB -0.641 41.401 42.059 -0.027 0.000 0.901 86 L HN 0.321 nan 8.230 nan 0.000 0.433 87 A N -0.341 122.494 122.820 0.024 0.000 1.940 87 A HA -0.137 4.183 4.320 0.000 0.000 0.219 87 A C 2.445 180.101 177.584 0.120 0.000 1.176 87 A CA 1.717 53.820 52.037 0.110 0.000 0.631 87 A CB -1.148 17.937 19.000 0.143 0.000 0.814 87 A HN 0.577 nan 8.150 nan 0.000 0.446 88 A N -0.855 122.000 122.820 0.058 0.000 1.972 88 A HA -0.186 4.134 4.320 0.000 0.000 0.219 88 A C 2.089 179.684 177.584 0.019 0.000 1.169 88 A CA 1.751 53.815 52.037 0.046 0.000 0.635 88 A CB -0.396 18.616 19.000 0.021 0.000 0.810 88 A HN 0.673 nan 8.150 nan 0.000 0.446 89 Q N -1.457 118.330 119.800 -0.022 0.000 2.165 89 Q HA 0.095 4.435 4.340 0.000 0.000 0.197 89 Q C 1.973 177.900 176.000 -0.121 0.000 0.952 89 Q CA 0.847 56.618 55.803 -0.054 0.000 0.848 89 Q CB -0.206 28.498 28.738 -0.055 0.000 0.931 89 Q HN 0.495 nan 8.270 nan 0.000 0.470 90 L N -0.330 120.760 121.223 -0.223 0.000 2.093 90 L HA -0.026 4.315 4.340 0.000 0.000 0.208 90 L C -0.051 176.428 176.870 -0.650 0.000 1.085 90 L CA 1.573 56.114 54.840 -0.498 0.000 0.755 90 L CB 0.153 41.784 42.059 -0.713 0.000 0.904 90 L HN 0.054 nan 8.230 nan 0.000 0.435 91 F N 1.129 121.072 119.950 -0.012 0.000 2.449 91 F HA 0.440 4.967 4.527 -0.000 0.000 0.344 91 F C -1.826 173.968 175.800 -0.010 0.000 1.180 91 F CA -2.685 55.308 58.000 -0.010 0.000 1.209 91 F CB -0.572 38.421 39.000 -0.013 0.000 1.440 91 F HN 0.001 nan 8.300 nan 0.000 0.526 92 P HA 0.000 nan 4.420 nan 0.000 0.000 92 P CA 0.000 63.133 63.100 0.055 0.000 0.000 92 P CB 0.000 31.712 31.700 0.020 0.000 0.000