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 1sfk_1_D DATA FIRST_RESID 24 DATA SEQUENCE LSLTGLKRAM LSLIDGRGPT RFVLALLAFF RFTAIAPTRA VLDRWRSVNK DATA SEQUENCE QTAMKHLLSF KKELGTLTSA INR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.000 24 L C 0.000 176.883 176.870 0.022 0.000 0.000 24 L CA 0.000 54.849 54.840 0.015 0.000 0.000 24 L CB 0.000 42.065 42.059 0.009 0.000 0.000 25 S N 0.142 115.853 115.700 0.018 0.000 2.414 25 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 25 S C 1.567 176.181 174.600 0.022 0.000 1.022 25 S CA 1.123 59.336 58.200 0.022 0.000 0.958 25 S CB -0.398 62.807 63.200 0.009 0.000 0.797 25 S HN 0.573 nan 8.310 nan 0.000 0.493 26 L N 2.171 123.401 121.223 0.012 0.000 2.046 26 L HA -0.025 4.314 4.340 -0.000 0.000 0.208 26 L C 2.205 179.079 176.870 0.007 0.000 1.077 26 L CA 2.025 56.869 54.840 0.007 0.000 0.747 26 L CB -1.675 40.386 42.059 0.002 0.000 0.896 26 L HN 0.177 nan 8.230 nan 0.000 0.432 27 T N -0.154 114.404 114.554 0.008 0.000 2.665 27 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 27 T C 1.656 176.360 174.700 0.006 0.000 1.035 27 T CA 1.798 63.899 62.100 0.001 0.000 1.151 27 T CB -0.847 68.023 68.868 0.003 0.000 0.862 27 T HN 0.679 nan 8.240 nan 0.000 0.438 28 G N 0.599 109.428 108.800 0.049 0.000 2.471 28 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.219 28 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.219 28 G C 1.533 176.522 174.900 0.148 0.000 1.125 28 G CA 0.203 45.382 45.100 0.132 0.000 0.775 28 G HN 0.410 nan 8.290 nan 0.000 0.548 29 L N -0.004 121.259 121.223 0.066 0.000 2.023 29 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 29 L C 2.892 179.775 176.870 0.022 0.000 1.073 29 L CA 1.245 56.113 54.840 0.046 0.000 0.745 29 L CB -0.376 41.691 42.059 0.014 0.000 0.900 29 L HN 0.172 nan 8.230 nan 0.000 0.435 30 K N -0.010 120.387 120.400 -0.006 0.000 2.032 30 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 30 K C 1.960 178.518 176.600 -0.070 0.000 1.048 30 K CA 1.321 57.590 56.287 -0.030 0.000 0.927 30 K CB -0.550 31.931 32.500 -0.030 0.000 0.712 30 K HN 0.253 nan 8.250 nan 0.000 0.441 31 R N 0.946 121.377 120.500 -0.115 0.000 2.103 31 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 31 R C 2.270 178.358 176.300 -0.352 0.000 1.142 31 R CA 1.677 57.607 56.100 -0.284 0.000 0.960 31 R CB -0.250 29.786 30.300 -0.440 0.000 0.858 31 R HN 0.245 nan 8.270 nan 0.000 0.439 32 A N 0.814 123.575 122.820 -0.098 0.000 1.841 32 A HA -0.194 4.126 4.320 -0.000 0.000 0.214 32 A C 2.262 179.880 177.584 0.056 0.000 1.195 32 A CA 1.516 53.658 52.037 0.174 0.000 0.611 32 A CB -0.668 18.529 19.000 0.329 0.000 0.835 32 A HN 0.499 nan 8.150 nan 0.000 0.443 33 M N -1.107 118.509 119.600 0.026 0.000 2.144 33 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 33 M C 1.923 178.221 176.300 -0.003 0.000 1.067 33 M CA 1.602 56.913 55.300 0.018 0.000 1.095 33 M CB -0.279 32.325 32.600 0.007 0.000 1.365 33 M HN 0.369 nan 8.290 nan 0.000 0.406 34 L N -0.299 120.900 121.223 -0.039 0.000 1.961 34 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 34 L C 2.477 179.317 176.870 -0.049 0.000 1.072 34 L CA 1.900 56.708 54.840 -0.053 0.000 0.749 34 L CB -1.398 40.608 42.059 -0.089 0.000 0.889 34 L HN 0.236 nan 8.230 nan 0.000 0.432 35 S N -0.864 114.789 115.700 -0.077 0.000 2.444 35 S HA -0.223 4.246 4.470 -0.000 0.000 0.244 35 S C 1.810 176.405 174.600 -0.007 0.000 1.025 35 S CA 1.389 59.562 58.200 -0.045 0.000 0.995 35 S CB -0.364 62.807 63.200 -0.047 0.000 0.781 35 S HN 0.283 nan 8.310 nan 0.000 0.496 36 L N 0.702 121.930 121.223 0.009 0.000 2.202 36 L HA 0.190 4.529 4.340 -0.000 0.000 0.205 36 L C 1.671 178.543 176.870 0.004 0.000 1.083 36 L CA 1.064 55.915 54.840 0.019 0.000 0.790 36 L CB -0.298 41.809 42.059 0.080 0.000 0.942 36 L HN 0.415 nan 8.230 nan 0.000 0.452 37 I N -2.205 118.369 120.570 0.006 0.000 2.260 37 I HA -0.010 4.160 4.170 -0.000 0.000 0.237 37 I C 0.812 176.925 176.117 -0.008 0.000 1.075 37 I CA 0.502 61.805 61.300 0.004 0.000 1.376 37 I CB -0.803 37.201 38.000 0.006 0.000 1.107 37 I HN 0.133 nan 8.210 nan 0.000 0.420 38 D N 1.954 122.346 120.400 -0.013 0.000 2.198 38 D HA 0.123 4.763 4.640 -0.000 0.000 0.245 38 D C 0.855 177.142 176.300 -0.021 0.000 1.079 38 D CA -0.311 53.679 54.000 -0.016 0.000 0.854 38 D CB 1.936 42.726 40.800 -0.018 0.000 1.148 38 D HN 0.329 nan 8.370 nan 0.000 0.456 39 G N 3.421 112.211 108.800 -0.018 0.000 3.155 39 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.213 39 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.213 39 G C 0.848 175.742 174.900 -0.009 0.000 1.196 39 G CA -0.256 44.835 45.100 -0.015 0.000 0.846 39 G HN 0.423 nan 8.290 nan 0.000 0.516 40 R N -0.803 119.686 120.500 -0.018 0.000 2.584 40 R HA 0.614 4.954 4.340 -0.000 0.000 0.253 40 R C 0.907 177.183 176.300 -0.039 0.000 1.251 40 R CA 0.455 56.542 56.100 -0.021 0.000 1.129 40 R CB 0.246 30.532 30.300 -0.023 0.000 1.239 40 R HN 0.298 nan 8.270 nan 0.000 0.595 41 G N -0.018 108.754 108.800 -0.047 0.000 2.685 41 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.387 41 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.387 41 G C -2.685 172.192 174.900 -0.039 0.000 1.324 41 G CA -1.182 43.871 45.100 -0.078 0.000 0.878 41 G HN 0.448 nan 8.290 nan 0.000 0.527 42 P HA 0.265 nan 4.420 nan 0.000 0.267 42 P C 1.305 178.641 177.300 0.060 0.000 1.205 42 P CA 0.533 63.648 63.100 0.024 0.000 0.765 42 P CB 0.522 32.256 31.700 0.057 0.000 0.828 43 T N 2.625 117.186 114.554 0.013 0.000 2.624 43 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 43 T C 1.669 176.316 174.700 -0.087 0.000 1.041 43 T CA 1.914 64.002 62.100 -0.020 0.000 1.159 43 T CB -0.338 68.517 68.868 -0.022 0.000 0.863 43 T HN 0.553 nan 8.240 nan 0.000 0.434 44 R N -0.226 120.117 120.500 -0.261 0.000 2.148 44 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 44 R C 2.211 178.554 176.300 0.071 0.000 1.088 44 R CA 0.907 56.818 56.100 -0.315 0.000 0.985 44 R CB -0.538 29.410 30.300 -0.588 0.000 0.880 44 R HN 0.379 nan 8.270 nan 0.000 0.451 45 F N 1.007 120.935 119.950 -0.037 0.000 2.102 45 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 45 F C 2.157 177.953 175.800 -0.006 0.000 1.105 45 F CA 1.716 59.706 58.000 -0.017 0.000 1.239 45 F CB -0.031 38.952 39.000 -0.030 0.000 0.991 45 F HN -0.184 nan 8.300 nan 0.000 0.474 46 V N 0.351 120.410 119.914 0.241 0.000 2.343 46 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 46 V C 2.304 178.463 176.094 0.108 0.000 1.051 46 V CA 1.771 64.156 62.300 0.141 0.000 1.036 46 V CB -0.852 31.031 31.823 0.100 0.000 0.654 46 V HN 0.335 nan 8.190 nan 0.000 0.451 47 L N 0.217 121.528 121.223 0.146 0.000 2.056 47 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 47 L C 2.807 179.839 176.870 0.270 0.000 1.078 47 L CA 1.489 56.456 54.840 0.211 0.000 0.749 47 L CB -0.855 41.333 42.059 0.216 0.000 0.901 47 L HN 0.346 nan 8.230 nan 0.000 0.433 48 A N 0.046 122.987 122.820 0.202 0.000 1.865 48 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 48 A C 2.193 179.678 177.584 -0.165 0.000 1.191 48 A CA 1.717 53.622 52.037 -0.219 0.000 0.623 48 A CB -0.809 17.921 19.000 -0.450 0.000 0.826 48 A HN 0.256 nan 8.150 nan 0.000 0.444 49 L N -1.067 120.117 121.223 -0.065 0.000 1.990 49 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 49 L C 2.443 179.398 176.870 0.142 0.000 1.072 49 L CA 2.010 56.890 54.840 0.066 0.000 0.755 49 L CB -0.961 41.140 42.059 0.069 0.000 0.889 49 L HN 0.430 nan 8.230 nan 0.000 0.432 50 L N -0.820 120.396 121.223 -0.011 0.000 2.012 50 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 50 L C 2.528 179.320 176.870 -0.129 0.000 1.073 50 L CA 2.087 56.865 54.840 -0.103 0.000 0.748 50 L CB -0.940 40.998 42.059 -0.202 0.000 0.891 50 L HN 0.284 nan 8.230 nan 0.000 0.431 51 A N -1.057 121.640 122.820 -0.205 0.000 1.865 51 A HA -0.317 4.002 4.320 -0.000 0.000 0.217 51 A C 2.313 179.396 177.584 -0.835 0.000 1.191 51 A CA 2.059 53.777 52.037 -0.532 0.000 0.623 51 A CB -1.291 17.338 19.000 -0.620 0.000 0.826 51 A HN 0.523 nan 8.150 nan 0.000 0.444 52 F N -0.615 118.946 119.950 -0.649 0.000 2.091 52 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 52 F C 1.909 177.630 175.800 -0.131 0.000 1.103 52 F CA 1.975 59.741 58.000 -0.390 0.000 1.228 52 F CB -0.361 38.521 39.000 -0.196 0.000 0.984 52 F HN 0.223 nan 8.300 nan 0.000 0.477 53 F N -0.180 119.733 119.950 -0.063 0.000 2.451 53 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 53 F C 2.292 178.007 175.800 -0.143 0.000 1.101 53 F CA 0.783 58.737 58.000 -0.076 0.000 1.436 53 F CB -0.175 38.823 39.000 -0.004 0.000 1.074 53 F HN -0.142 nan 8.300 nan 0.000 0.553 54 R N -1.339 119.162 120.500 0.001 0.000 2.128 54 R HA 0.033 4.373 4.340 -0.000 0.000 0.211 54 R C 1.948 178.309 176.300 0.103 0.000 1.067 54 R CA 0.610 56.728 56.100 0.029 0.000 1.010 54 R CB -0.388 29.928 30.300 0.026 0.000 0.922 54 R HN 0.038 nan 8.270 nan 0.000 0.457 55 F N 0.950 120.793 119.950 -0.178 0.000 2.046 55 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 55 F C 1.109 176.742 175.800 -0.278 0.000 1.123 55 F CA 0.981 58.855 58.000 -0.210 0.000 1.199 55 F CB -1.313 37.545 39.000 -0.236 0.000 0.972 55 F HN -0.082 nan 8.300 nan 0.000 0.474 56 T N 0.080 114.480 114.554 -0.257 0.000 2.884 56 T HA 0.508 4.857 4.350 -0.000 0.000 0.298 56 T C 0.496 175.066 174.700 -0.218 0.000 0.998 56 T CA -0.289 61.614 62.100 -0.330 0.000 1.124 56 T CB 1.407 69.910 68.868 -0.608 0.000 0.931 56 T HN 0.287 nan 8.240 nan 0.000 0.531 57 A N 3.854 126.590 122.820 -0.140 0.000 3.051 57 A HA 0.442 4.762 4.320 -0.000 0.000 0.257 57 A C 0.577 178.116 177.584 -0.076 0.000 1.785 57 A CA -0.704 51.285 52.037 -0.080 0.000 1.420 57 A CB -1.392 17.576 19.000 -0.054 0.000 1.063 57 A HN 0.883 nan 8.150 nan 0.000 0.630 58 I N -2.177 118.333 120.570 -0.100 0.000 2.441 58 I HA 0.794 4.964 4.170 -0.000 0.000 0.295 58 I C 0.133 176.333 176.117 0.138 0.000 0.994 58 I CA -1.079 60.189 61.300 -0.055 0.000 1.144 58 I CB 2.053 39.922 38.000 -0.219 0.000 1.314 58 I HN 0.173 nan 8.210 nan 0.000 0.445 59 A N 6.530 129.449 122.820 0.165 0.000 2.404 59 A HA 0.624 4.944 4.320 -0.000 0.000 0.273 59 A C -2.319 175.463 177.584 0.330 0.000 1.144 59 A CA -1.238 50.916 52.037 0.194 0.000 0.806 59 A CB -0.716 18.349 19.000 0.107 0.000 1.080 59 A HN 0.664 nan 8.150 nan 0.000 0.509 60 P HA 0.223 nan 4.420 nan 0.000 0.272 60 P C 0.374 177.585 177.300 -0.148 0.000 1.223 60 P CA -0.079 62.894 63.100 -0.211 0.000 0.784 60 P CB 0.391 31.881 31.700 -0.349 0.000 0.923 61 T N -0.377 114.016 114.554 -0.269 0.000 2.926 61 T HA 0.096 4.446 4.350 -0.000 0.000 0.307 61 T C 1.443 176.091 174.700 -0.087 0.000 1.059 61 T CA -0.667 61.375 62.100 -0.097 0.000 1.122 61 T CB 0.471 69.300 68.868 -0.064 0.000 0.972 61 T HN 0.293 nan 8.240 nan 0.000 0.545 62 R N 2.456 122.938 120.500 -0.029 0.000 2.119 62 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 62 R C 2.580 178.870 176.300 -0.017 0.000 1.146 62 R CA 1.603 57.696 56.100 -0.012 0.000 0.962 62 R CB -1.676 28.626 30.300 0.003 0.000 0.863 62 R HN 0.833 nan 8.270 nan 0.000 0.442 63 A N 1.151 123.956 122.820 -0.026 0.000 1.972 63 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 63 A C 2.537 180.103 177.584 -0.029 0.000 1.169 63 A CA 1.593 53.616 52.037 -0.022 0.000 0.635 63 A CB -0.363 18.623 19.000 -0.023 0.000 0.810 63 A HN 0.151 nan 8.150 nan 0.000 0.446 64 V N -0.286 119.583 119.914 -0.075 0.000 2.346 64 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 64 V C 2.446 178.530 176.094 -0.018 0.000 1.037 64 V CA 1.251 63.496 62.300 -0.090 0.000 1.029 64 V CB -0.614 31.054 31.823 -0.259 0.000 0.663 64 V HN 0.535 nan 8.190 nan 0.000 0.454 65 L N 0.114 121.322 121.223 -0.026 0.000 2.012 65 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 65 L C 2.398 179.347 176.870 0.131 0.000 1.073 65 L CA 2.229 57.110 54.840 0.069 0.000 0.748 65 L CB -0.980 41.100 42.059 0.035 0.000 0.891 65 L HN 0.410 nan 8.230 nan 0.000 0.431 66 D N -0.672 119.767 120.400 0.064 0.000 2.221 66 D HA -0.229 4.411 4.640 -0.000 0.000 0.204 66 D C 2.197 178.527 176.300 0.052 0.000 0.982 66 D CA 0.983 55.013 54.000 0.050 0.000 0.857 66 D CB 0.101 40.915 40.800 0.023 0.000 0.934 66 D HN 0.192 nan 8.370 nan 0.000 0.475 67 R N 0.245 120.788 120.500 0.071 0.000 2.100 67 R HA -0.064 4.276 4.340 -0.000 0.000 0.220 67 R C 2.164 178.529 176.300 0.108 0.000 1.091 67 R CA 0.701 56.842 56.100 0.069 0.000 0.986 67 R CB -0.907 29.431 30.300 0.064 0.000 0.888 67 R HN 0.296 nan 8.270 nan 0.000 0.444 68 W N 2.160 123.448 121.300 -0.019 0.000 2.421 68 W HA -0.194 4.466 4.660 -0.000 0.000 0.270 68 W C 0.357 176.873 176.519 -0.005 0.000 1.233 68 W CA 1.304 58.643 57.345 -0.010 0.000 1.226 68 W CB 0.061 29.514 29.460 -0.012 0.000 1.121 68 W HN 0.142 nan 8.180 nan 0.000 0.579 69 R N 0.283 120.689 120.500 -0.155 0.000 2.297 69 R HA -0.015 4.325 4.340 -0.000 0.000 0.197 69 R C 2.267 178.453 176.300 -0.190 0.000 0.943 69 R CA 1.249 57.195 56.100 -0.256 0.000 1.038 69 R CB -0.377 29.855 30.300 -0.113 0.000 0.957 69 R HN 0.119 nan 8.270 nan 0.000 0.484 70 S N 0.418 116.046 115.700 -0.121 0.000 2.514 70 S HA 0.061 4.531 4.470 -0.000 0.000 0.223 70 S C 1.041 175.594 174.600 -0.079 0.000 1.046 70 S CA -0.162 57.989 58.200 -0.081 0.000 0.914 70 S CB -0.181 62.997 63.200 -0.037 0.000 0.807 70 S HN 0.121 nan 8.310 nan 0.000 0.497 71 V N 2.599 122.465 119.914 -0.080 0.000 2.752 71 V HA 0.118 4.238 4.120 -0.000 0.000 0.306 71 V C 0.454 176.507 176.094 -0.068 0.000 1.099 71 V CA -0.421 61.850 62.300 -0.048 0.000 1.240 71 V CB -0.601 31.214 31.823 -0.013 0.000 0.887 71 V HN 0.588 nan 8.190 nan 0.000 0.499 72 N N 3.399 122.082 118.700 -0.029 0.000 2.440 72 N HA -0.007 4.733 4.740 -0.000 0.000 0.265 72 N C 1.095 176.580 175.510 -0.042 0.000 1.239 72 N CA -0.120 52.910 53.050 -0.033 0.000 0.909 72 N CB 0.428 38.908 38.487 -0.010 0.000 1.066 72 N HN 0.859 nan 8.380 nan 0.000 0.474 73 K N 2.680 123.041 120.400 -0.066 0.000 2.049 73 K HA -0.363 3.957 4.320 -0.000 0.000 0.219 73 K C 1.832 178.406 176.600 -0.043 0.000 1.056 73 K CA 2.589 58.834 56.287 -0.071 0.000 0.946 73 K CB -0.138 32.324 32.500 -0.065 0.000 0.723 73 K HN 0.731 nan 8.250 nan 0.000 0.453 74 Q N 0.100 119.879 119.800 -0.034 0.000 2.020 74 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 74 Q C 1.821 177.800 176.000 -0.034 0.000 0.982 74 Q CA 2.752 58.536 55.803 -0.032 0.000 0.838 74 Q CB -0.489 28.232 28.738 -0.029 0.000 0.899 74 Q HN 0.225 nan 8.270 nan 0.000 0.423 75 T N 0.613 115.160 114.554 -0.012 0.000 2.708 75 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 75 T C 1.861 176.603 174.700 0.070 0.000 1.037 75 T CA 1.428 63.538 62.100 0.017 0.000 1.146 75 T CB -0.716 68.202 68.868 0.082 0.000 0.865 75 T HN 0.524 nan 8.240 nan 0.000 0.435 76 A N 1.274 124.135 122.820 0.069 0.000 1.908 76 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 76 A C 2.236 179.845 177.584 0.043 0.000 1.181 76 A CA 1.943 54.035 52.037 0.092 0.000 0.627 76 A CB -0.663 18.359 19.000 0.036 0.000 0.818 76 A HN 0.401 nan 8.150 nan 0.000 0.445 77 M N 0.284 119.880 119.600 -0.006 0.000 2.067 77 M HA -0.116 4.363 4.480 -0.000 0.000 0.260 77 M C 2.034 178.280 176.300 -0.090 0.000 1.069 77 M CA 2.428 57.711 55.300 -0.030 0.000 1.117 77 M CB -0.586 31.997 32.600 -0.029 0.000 1.334 77 M HN 0.463 nan 8.290 nan 0.000 0.407 78 K N -1.230 119.086 120.400 -0.140 0.000 2.077 78 K HA -0.275 4.045 4.320 -0.000 0.000 0.213 78 K C 1.979 178.381 176.600 -0.330 0.000 1.051 78 K CA 2.145 58.287 56.287 -0.242 0.000 0.929 78 K CB -0.460 31.847 32.500 -0.322 0.000 0.715 78 K HN 0.521 nan 8.250 nan 0.000 0.451 79 H N 0.409 119.358 119.070 -0.200 0.000 2.307 79 H HA -0.020 4.535 4.556 -0.000 0.000 0.303 79 H C 2.286 177.112 175.328 -0.836 0.000 1.073 79 H CA 1.658 57.452 56.048 -0.424 0.000 1.338 79 H CB -0.248 29.282 29.762 -0.387 0.000 1.389 79 H HN 0.197 nan 8.280 nan 0.000 0.503 80 L N 0.510 121.431 121.223 -0.504 0.000 2.081 80 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 80 L C 2.615 179.382 176.870 -0.173 0.000 1.080 80 L CA 0.833 55.418 54.840 -0.425 0.000 0.754 80 L CB -0.486 41.525 42.059 -0.079 0.000 0.893 80 L HN 0.160 nan 8.230 nan 0.000 0.433 81 L N -0.913 120.238 121.223 -0.119 0.000 2.093 81 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 81 L C 2.849 179.730 176.870 0.020 0.000 1.085 81 L CA 1.302 56.126 54.840 -0.025 0.000 0.755 81 L CB -0.372 41.666 42.059 -0.034 0.000 0.904 81 L HN 0.278 nan 8.230 nan 0.000 0.435 82 S N -0.403 115.294 115.700 -0.006 0.000 2.406 82 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 82 S C 2.033 176.811 174.600 0.295 0.000 1.020 82 S CA 0.708 58.973 58.200 0.108 0.000 0.965 82 S CB -0.211 63.048 63.200 0.098 0.000 0.798 82 S HN 0.255 nan 8.310 nan 0.000 0.488 83 F N 2.080 122.085 119.950 0.091 0.000 2.075 83 F HA 0.117 4.644 4.527 -0.000 0.000 0.297 83 F C 2.410 178.273 175.800 0.105 0.000 1.113 83 F CA 0.802 58.863 58.000 0.102 0.000 1.218 83 F CB -1.259 37.808 39.000 0.113 0.000 0.984 83 F HN 0.257 nan 8.300 nan 0.000 0.472 84 K N 0.047 120.622 120.400 0.293 0.000 2.074 84 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 84 K C 2.107 178.785 176.600 0.130 0.000 1.048 84 K CA 1.509 57.903 56.287 0.178 0.000 0.926 84 K CB -0.167 32.406 32.500 0.121 0.000 0.713 84 K HN -0.015 nan 8.250 nan 0.000 0.444 85 K N 1.072 121.547 120.400 0.125 0.000 2.026 85 K HA -0.116 4.203 4.320 -0.000 0.000 0.208 85 K C 1.956 178.610 176.600 0.091 0.000 1.048 85 K CA 1.319 57.661 56.287 0.091 0.000 0.929 85 K CB -0.228 32.322 32.500 0.083 0.000 0.713 85 K HN 0.066 nan 8.250 nan 0.000 0.439 86 E N 0.483 120.757 120.200 0.123 0.000 2.031 86 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 86 E C 2.054 178.698 176.600 0.074 0.000 0.994 86 E CA 0.867 57.325 56.400 0.097 0.000 0.800 86 E CB -0.329 29.436 29.700 0.108 0.000 0.752 86 E HN 0.237 nan 8.360 nan 0.000 0.447 87 L N 0.073 121.351 121.223 0.092 0.000 2.081 87 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 87 L C 2.373 179.260 176.870 0.029 0.000 1.080 87 L CA 1.475 56.348 54.840 0.054 0.000 0.754 87 L CB -0.935 41.158 42.059 0.057 0.000 0.893 87 L HN 0.224 nan 8.230 nan 0.000 0.433 88 G N -0.072 108.752 108.800 0.040 0.000 2.421 88 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 88 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 88 G C 1.596 176.507 174.900 0.020 0.000 1.171 88 G CA 1.291 46.407 45.100 0.026 0.000 0.775 88 G HN 0.446 nan 8.290 nan 0.000 0.543 89 T N 0.641 115.211 114.554 0.026 0.000 2.833 89 T HA -0.021 4.329 4.350 -0.000 0.000 0.269 89 T C 2.222 176.930 174.700 0.013 0.000 1.054 89 T CA 0.735 62.847 62.100 0.020 0.000 1.135 89 T CB -0.135 68.748 68.868 0.025 0.000 0.869 89 T HN 0.005 nan 8.240 nan 0.000 0.466 90 L N 1.428 122.658 121.223 0.013 0.000 2.056 90 L HA 0.014 4.353 4.340 -0.000 0.000 0.207 90 L C 2.806 179.674 176.870 -0.004 0.000 1.078 90 L CA 1.633 56.476 54.840 0.004 0.000 0.749 90 L CB -1.846 40.215 42.059 0.004 0.000 0.901 90 L HN 0.322 nan 8.230 nan 0.000 0.433 91 T N -0.486 114.064 114.554 -0.007 0.000 2.770 91 T HA -0.098 4.251 4.350 -0.000 0.000 0.263 91 T C 1.999 176.695 174.700 -0.008 0.000 1.039 91 T CA 1.486 63.578 62.100 -0.013 0.000 1.142 91 T CB -0.131 68.726 68.868 -0.019 0.000 0.868 91 T HN 0.479 nan 8.240 nan 0.000 0.435 92 S N 2.242 117.941 115.700 -0.002 0.000 2.419 92 S HA -0.018 4.451 4.470 -0.000 0.000 0.233 92 S C 2.396 176.996 174.600 -0.001 0.000 1.016 92 S CA 0.839 59.039 58.200 -0.000 0.000 0.974 92 S CB -0.648 62.554 63.200 0.003 0.000 0.786 92 S HN 0.508 nan 8.310 nan 0.000 0.492 93 A N 2.121 124.941 122.820 -0.000 0.000 1.883 93 A HA 0.042 4.361 4.320 -0.000 0.000 0.217 93 A C 2.137 179.719 177.584 -0.003 0.000 1.186 93 A CA 1.506 53.542 52.037 -0.000 0.000 0.624 93 A CB -0.818 18.182 19.000 0.001 0.000 0.822 93 A HN 0.540 nan 8.150 nan 0.000 0.444 94 I N -0.127 120.439 120.570 -0.007 0.000 3.176 94 I HA -0.137 4.033 4.170 -0.000 0.000 0.275 94 I C 1.830 177.942 176.117 -0.009 0.000 1.298 94 I CA 0.510 61.804 61.300 -0.009 0.000 1.445 94 I CB -0.234 37.758 38.000 -0.014 0.000 1.075 94 I HN 0.287 nan 8.210 nan 0.000 0.482 95 N N 0.799 119.495 118.700 -0.007 0.000 2.396 95 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 95 N C 0.737 176.244 175.510 -0.005 0.000 1.028 95 N CA 0.386 53.432 53.050 -0.007 0.000 0.893 95 N CB 0.207 38.691 38.487 -0.005 0.000 0.967 95 N HN 0.202 nan 8.380 nan 0.000 0.440 96 R N 0.000 120.498 120.500 -0.004 0.000 2.786 96 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 96 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 96 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535