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 1b6w_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELPIAPIGRI IKDAGAERVS DDARITLAKI LEEXGRDIAS EAIKLARHAG DATA SEQUENCE RKTIKAEDIE LAVRRFK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.600 176.600 0.001 0.000 1.382 2 E CA 0.000 56.400 56.400 0.001 0.000 0.976 2 E CB 0.000 29.700 29.700 0.001 0.000 0.812 3 L N 5.643 126.867 121.223 0.000 0.000 2.367 3 L HA 0.275 4.615 4.340 -0.001 0.000 0.275 3 L C -1.847 175.024 176.870 0.000 0.000 1.129 3 L CA -1.362 53.478 54.840 0.000 0.000 0.839 3 L CB 0.067 42.127 42.059 0.000 0.000 1.133 3 L HN -0.090 nan 8.230 nan 0.000 0.453 4 P HA 0.151 nan 4.420 nan 0.000 0.278 4 P C 0.642 177.942 177.300 0.000 0.000 1.238 4 P CA -0.533 62.567 63.100 0.000 0.000 0.794 4 P CB 1.495 33.195 31.700 0.000 0.000 0.955 5 I N 1.358 121.929 120.570 0.000 0.000 2.439 5 I HA -0.141 4.029 4.170 -0.001 0.000 0.251 5 I C 2.260 178.377 176.117 0.000 0.000 1.139 5 I CA 1.246 62.546 61.300 0.000 0.000 1.438 5 I CB -2.017 35.983 38.000 0.000 0.000 1.085 5 I HN 0.374 nan 8.210 nan 0.000 0.427 6 A N 1.812 124.632 122.820 0.000 0.000 1.898 6 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 6 A C 0.261 177.845 177.584 0.000 0.000 1.181 6 A CA 1.305 53.342 52.037 0.000 0.000 0.620 6 A CB -1.847 17.153 19.000 0.000 0.000 0.819 6 A HN 0.279 nan 8.150 nan 0.000 0.442 7 P HA -0.137 nan 4.420 nan 0.000 0.216 7 P C 1.187 178.487 177.300 0.000 0.000 1.150 7 P CA 0.802 63.903 63.100 0.000 0.000 0.837 7 P CB -0.028 31.672 31.700 0.000 0.000 0.786 8 I N -0.616 119.954 120.570 0.000 0.000 2.252 8 I HA -0.095 4.075 4.170 -0.001 0.000 0.245 8 I C 2.414 178.531 176.117 0.000 0.000 1.102 8 I CA 1.717 63.017 61.300 0.000 0.000 1.385 8 I CB -2.162 35.838 38.000 0.000 0.000 1.064 8 I HN 0.000 nan 8.210 nan 0.000 0.414 9 G N 0.681 109.481 108.800 0.000 0.000 2.442 9 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.219 9 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.219 9 G C 1.906 176.806 174.900 0.000 0.000 1.141 9 G CA 0.375 45.475 45.100 0.000 0.000 0.763 9 G HN 0.318 nan 8.290 nan 0.000 0.554 10 R N -0.303 120.197 120.500 0.000 0.000 2.115 10 R HA 0.110 4.450 4.340 -0.001 0.000 0.230 10 R C 2.512 178.812 176.300 0.000 0.000 1.111 10 R CA 0.737 56.837 56.100 0.000 0.000 0.976 10 R CB -0.296 30.005 30.300 0.000 0.000 0.870 10 R HN 0.389 nan 8.270 nan 0.000 0.445 11 I N 0.482 121.052 120.570 0.000 0.000 2.315 11 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 11 I C 2.102 178.219 176.117 0.000 0.000 1.117 11 I CA 1.323 62.623 61.300 0.000 0.000 1.404 11 I CB -0.120 37.880 38.000 0.000 0.000 1.071 11 I HN 0.124 nan 8.210 nan 0.000 0.419 12 I N 0.277 120.847 120.570 -0.000 0.000 2.286 12 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 12 I C 2.490 178.607 176.117 -0.000 0.000 1.104 12 I CA 1.038 62.338 61.300 -0.000 0.000 1.397 12 I CB -0.372 37.628 38.000 -0.000 0.000 1.072 12 I HN 0.111 nan 8.210 nan 0.000 0.417 13 K N 0.698 121.098 120.400 -0.000 0.000 2.057 13 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 13 K C 1.580 178.180 176.600 0.000 0.000 1.049 13 K CA 1.459 57.746 56.287 0.000 0.000 0.931 13 K CB -0.495 32.005 32.500 0.000 0.000 0.714 13 K HN 0.306 nan 8.250 nan 0.000 0.440 14 D N 0.583 120.983 120.400 0.000 0.000 2.218 14 D HA -0.104 4.536 4.640 -0.001 0.000 0.204 14 D C 1.475 177.775 176.300 0.000 0.000 0.976 14 D CA 0.858 54.858 54.000 0.000 0.000 0.853 14 D CB -0.003 40.797 40.800 0.000 0.000 0.939 14 D HN 0.184 nan 8.370 nan 0.000 0.481 15 A N -0.547 122.273 122.820 -0.000 0.000 2.238 15 A HA 0.421 4.741 4.320 -0.001 0.000 0.208 15 A C 1.769 179.353 177.584 -0.000 0.000 1.177 15 A CA 1.133 53.170 52.037 -0.000 0.000 0.804 15 A CB 0.069 19.069 19.000 -0.000 0.000 0.823 15 A HN 0.263 nan 8.150 nan 0.000 0.482 16 G N -2.335 106.465 108.800 -0.000 0.000 2.192 16 G HA2 0.183 4.143 3.960 -0.001 0.000 0.193 16 G HA3 0.183 4.143 3.960 -0.001 0.000 0.193 16 G C 0.417 175.317 174.900 -0.000 0.000 0.999 16 G CA 0.006 45.106 45.100 -0.000 0.000 0.659 16 G HN 1.454 nan 8.290 nan 0.000 0.503 17 A N 0.360 123.180 122.820 -0.000 0.000 2.498 17 A HA 0.589 4.908 4.320 -0.001 0.000 0.239 17 A C 1.148 178.732 177.584 -0.000 0.000 1.068 17 A CA 1.185 53.222 52.037 -0.000 0.000 0.766 17 A CB 0.243 19.242 19.000 -0.000 0.000 1.003 17 A HN 0.459 nan 8.150 nan 0.000 0.497 18 E N 0.561 120.761 120.200 -0.000 0.000 2.122 18 E HA -0.007 4.343 4.350 -0.001 0.000 0.190 18 E C 0.777 177.377 176.600 -0.000 0.000 0.977 18 E CA 0.744 57.144 56.400 -0.000 0.000 0.820 18 E CB 0.214 29.914 29.700 -0.000 0.000 0.770 18 E HN 0.630 nan 8.360 nan 0.000 0.462 19 R N -0.094 120.406 120.500 -0.000 0.000 2.698 19 R HA 0.410 4.749 4.340 -0.001 0.000 0.275 19 R C -1.919 174.381 176.300 -0.000 0.000 1.001 19 R CA -0.468 55.632 56.100 -0.000 0.000 0.896 19 R CB 2.149 32.449 30.300 -0.000 0.000 1.218 19 R HN -0.172 nan 8.270 nan 0.000 0.462 20 V N 2.673 122.587 119.914 -0.000 0.000 2.623 20 V HA 0.387 4.506 4.120 -0.001 0.000 0.304 20 V C -0.309 175.785 176.094 -0.000 0.000 1.054 20 V CA -0.860 61.440 62.300 -0.000 0.000 0.882 20 V CB 1.782 33.605 31.823 -0.000 0.000 1.002 20 V HN 0.975 nan 8.190 nan 0.000 0.424 21 S N 1.448 117.148 115.700 -0.000 0.000 2.632 21 S HA 0.262 4.732 4.470 -0.001 0.000 0.267 21 S C 0.606 175.206 174.600 -0.000 0.000 1.276 21 S CA -0.202 57.998 58.200 -0.000 0.000 0.998 21 S CB 1.161 64.361 63.200 -0.000 0.000 0.953 21 S HN 0.718 nan 8.310 nan 0.000 0.547 22 D N 0.495 120.895 120.400 -0.000 0.000 2.144 22 D HA -0.113 4.527 4.640 -0.001 0.000 0.199 22 D C 1.356 177.656 176.300 -0.000 0.000 0.984 22 D CA 1.312 55.312 54.000 -0.000 0.000 0.834 22 D CB -0.079 40.721 40.800 0.000 0.000 0.955 22 D HN 0.663 nan 8.370 nan 0.000 0.465 23 D N -0.174 120.226 120.400 -0.000 0.000 2.178 23 D HA -0.102 4.538 4.640 -0.001 0.000 0.201 23 D C 2.030 178.330 176.300 -0.000 0.000 0.980 23 D CA 0.893 54.893 54.000 -0.000 0.000 0.842 23 D CB 0.095 40.895 40.800 -0.000 0.000 0.948 23 D HN 0.180 nan 8.370 nan 0.000 0.472 24 A N 0.917 123.737 122.820 -0.000 0.000 1.897 24 A HA -0.127 4.193 4.320 -0.001 0.000 0.215 24 A C 2.245 179.829 177.584 -0.000 0.000 1.181 24 A CA 0.811 52.848 52.037 -0.000 0.000 0.620 24 A CB -0.320 18.680 19.000 -0.000 0.000 0.821 24 A HN 0.130 nan 8.150 nan 0.000 0.443 25 R N -0.570 119.930 120.500 -0.000 0.000 2.080 25 R HA -0.107 4.232 4.340 -0.001 0.000 0.236 25 R C 2.002 178.302 176.300 -0.000 0.000 1.137 25 R CA 1.798 57.898 56.100 -0.000 0.000 0.943 25 R CB -0.545 29.755 30.300 0.000 0.000 0.846 25 R HN 0.557 nan 8.270 nan 0.000 0.431 26 I N 0.115 120.685 120.570 -0.000 0.000 2.179 26 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 26 I C 2.227 178.343 176.117 -0.000 0.000 1.088 26 I CA 1.502 62.801 61.300 -0.000 0.000 1.357 26 I CB -0.380 37.620 38.000 -0.000 0.000 1.051 26 I HN 0.208 nan 8.210 nan 0.000 0.409 27 T N 1.034 115.588 114.554 -0.000 0.000 2.684 27 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 27 T C 1.843 176.543 174.700 -0.000 0.000 1.036 27 T CA 1.422 63.521 62.100 -0.000 0.000 1.148 27 T CB -0.401 68.467 68.868 -0.000 0.000 0.863 27 T HN 0.174 nan 8.240 nan 0.000 0.436 28 L N 1.285 122.508 121.223 -0.000 0.000 2.131 28 L HA 0.132 4.472 4.340 -0.001 0.000 0.210 28 L C 2.510 179.380 176.870 -0.000 0.000 1.092 28 L CA 1.528 56.368 54.840 -0.000 0.000 0.759 28 L CB -0.979 41.080 42.059 -0.000 0.000 0.903 28 L HN 0.225 nan 8.230 nan 0.000 0.435 29 A N -0.772 122.048 122.820 -0.000 0.000 1.898 29 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 29 A C 2.365 179.949 177.584 -0.000 0.000 1.181 29 A CA 1.756 53.793 52.037 0.000 0.000 0.620 29 A CB -0.426 18.574 19.000 0.000 0.000 0.819 29 A HN 0.460 nan 8.150 nan 0.000 0.442 30 K N -0.574 119.826 120.400 -0.000 0.000 2.057 30 K HA -0.001 4.318 4.320 -0.001 0.000 0.207 30 K C 1.737 178.337 176.600 -0.000 0.000 1.049 30 K CA 1.439 57.726 56.287 -0.000 0.000 0.931 30 K CB -0.283 32.217 32.500 -0.000 0.000 0.714 30 K HN 0.513 nan 8.250 nan 0.000 0.440 31 I N 0.922 121.492 120.570 -0.000 0.000 2.315 31 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 31 I C 1.965 178.082 176.117 -0.000 0.000 1.117 31 I CA 0.986 62.286 61.300 -0.000 0.000 1.404 31 I CB -0.058 37.942 38.000 -0.000 0.000 1.071 31 I HN 0.129 nan 8.210 nan 0.000 0.419 32 L N 0.138 121.361 121.223 -0.000 0.000 2.056 32 L HA -0.214 4.126 4.340 -0.001 0.000 0.207 32 L C 2.522 179.392 176.870 -0.000 0.000 1.078 32 L CA 1.392 56.231 54.840 -0.000 0.000 0.749 32 L CB -0.591 41.468 42.059 -0.000 0.000 0.901 32 L HN 0.278 nan 8.230 nan 0.000 0.433 33 E N 0.533 120.733 120.200 -0.000 0.000 2.077 33 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 33 E C 0.773 177.373 176.600 0.000 0.000 0.989 33 E CA 0.729 57.129 56.400 0.000 0.000 0.800 33 E CB 0.160 29.860 29.700 0.000 0.000 0.746 33 E HN 0.450 nan 8.360 nan 0.000 0.452 37 R N 0.779 121.279 120.500 0.000 0.000 2.075 37 R HA 0.026 4.366 4.340 -0.001 0.000 0.232 37 R C 1.735 178.035 176.300 0.000 0.000 1.126 37 R CA 1.515 57.615 56.100 0.000 0.000 0.963 37 R CB -0.154 30.146 30.300 0.000 0.000 0.858 37 R HN 0.213 nan 8.270 nan 0.000 0.435 38 D N 0.778 121.178 120.400 -0.001 0.000 2.117 38 D HA -0.104 4.536 4.640 -0.001 0.000 0.197 38 D C 1.918 178.218 176.300 -0.001 0.000 0.987 38 D CA 1.033 55.032 54.000 -0.001 0.000 0.829 38 D CB -0.133 40.666 40.800 -0.002 0.000 0.961 38 D HN 0.190 nan 8.370 nan 0.000 0.460 39 I N 0.964 121.533 120.570 -0.001 0.000 2.226 39 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 39 I C 2.425 178.542 176.117 0.000 0.000 1.100 39 I CA 0.950 62.249 61.300 -0.001 0.000 1.374 39 I CB -0.201 37.798 38.000 -0.001 0.000 1.057 39 I HN -0.074 nan 8.210 nan 0.000 0.413 40 A N -0.101 122.719 122.820 0.001 0.000 1.902 40 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 40 A C 2.500 180.086 177.584 0.003 0.000 1.181 40 A CA 2.158 54.196 52.037 0.002 0.000 0.623 40 A CB -0.785 18.216 19.000 0.002 0.000 0.818 40 A HN 0.412 nan 8.150 nan 0.000 0.443 41 S N -0.539 115.162 115.700 0.002 0.000 2.382 41 S HA -0.207 4.263 4.470 -0.001 0.000 0.228 41 S C 2.017 176.618 174.600 0.002 0.000 1.027 41 S CA 1.856 60.057 58.200 0.002 0.000 0.991 41 S CB -0.284 62.916 63.200 0.001 0.000 0.823 41 S HN 0.603 nan 8.310 nan 0.000 0.469 42 E N 1.222 121.422 120.200 -0.001 0.000 2.107 42 E HA 0.111 4.460 4.350 -0.001 0.000 0.191 42 E C 1.994 178.594 176.600 0.000 0.000 0.982 42 E CA 1.312 57.710 56.400 -0.003 0.000 0.809 42 E CB -0.720 28.976 29.700 -0.007 0.000 0.756 42 E HN 0.532 nan 8.360 nan 0.000 0.459 43 A N 0.468 123.290 122.820 0.003 0.000 1.933 43 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 43 A C 2.290 179.882 177.584 0.012 0.000 1.175 43 A CA 1.442 53.483 52.037 0.007 0.000 0.628 43 A CB -0.691 18.313 19.000 0.006 0.000 0.814 43 A HN 0.361 nan 8.150 nan 0.000 0.444 44 I N -0.358 120.218 120.570 0.011 0.000 2.179 44 I HA -0.298 3.872 4.170 -0.001 0.000 0.242 44 I C 2.439 178.569 176.117 0.021 0.000 1.088 44 I CA 1.762 63.070 61.300 0.014 0.000 1.357 44 I CB -0.213 37.794 38.000 0.011 0.000 1.051 44 I HN 0.281 nan 8.210 nan 0.000 0.409 45 K N 0.550 120.961 120.400 0.018 0.000 2.057 45 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 45 K C 2.073 178.700 176.600 0.045 0.000 1.049 45 K CA 1.253 57.556 56.287 0.026 0.000 0.931 45 K CB -0.259 32.248 32.500 0.011 0.000 0.714 45 K HN 0.278 nan 8.250 nan 0.000 0.440 46 L N 0.682 121.924 121.223 0.032 0.000 2.017 46 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 46 L C 2.652 179.573 176.870 0.085 0.000 1.073 46 L CA 1.218 56.088 54.840 0.051 0.000 0.745 46 L CB -0.678 41.395 42.059 0.024 0.000 0.894 46 L HN 0.215 nan 8.230 nan 0.000 0.432 47 A N -0.257 122.595 122.820 0.053 0.000 1.978 47 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 47 A C 2.478 180.090 177.584 0.046 0.000 1.170 47 A CA 1.553 53.616 52.037 0.044 0.000 0.636 47 A CB -0.588 18.427 19.000 0.026 0.000 0.810 47 A HN 0.312 nan 8.150 nan 0.000 0.448 48 R N -1.116 119.417 120.500 0.055 0.000 2.075 48 R HA -0.172 4.167 4.340 -0.001 0.000 0.232 48 R C 2.136 178.470 176.300 0.056 0.000 1.126 48 R CA 1.592 57.720 56.100 0.047 0.000 0.963 48 R CB -0.557 29.771 30.300 0.047 0.000 0.858 48 R HN 0.800 nan 8.270 nan 0.000 0.435 49 H N -0.225 118.845 119.070 -0.000 0.000 2.491 49 H HA -0.021 4.535 4.556 -0.000 0.000 0.290 49 H C 0.759 176.087 175.328 -0.000 0.000 1.050 49 H CA 1.415 57.462 56.048 -0.000 0.000 1.309 49 H CB 0.277 30.039 29.762 -0.000 0.000 1.392 49 H HN 0.300 nan 8.280 nan 0.000 0.554 50 A N -0.417 122.391 122.820 -0.020 0.000 2.379 50 A HA 0.333 4.653 4.320 -0.001 0.000 0.236 50 A C 1.630 179.183 177.584 -0.052 0.000 1.272 50 A CA 0.613 52.620 52.037 -0.051 0.000 0.886 50 A CB -0.360 18.651 19.000 0.019 0.000 0.962 50 A HN 0.543 nan 8.150 nan 0.000 0.504 51 G N -0.379 108.389 108.800 -0.053 0.000 2.147 51 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.244 51 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.244 51 G C 0.160 175.050 174.900 -0.017 0.000 1.005 51 G CA 0.398 45.475 45.100 -0.038 0.000 0.713 51 G HN 0.638 nan 8.290 nan 0.000 0.515 52 R N -1.020 119.476 120.500 -0.006 0.000 2.803 52 R HA 0.610 4.950 4.340 -0.001 0.000 0.276 52 R C 0.818 177.120 176.300 0.004 0.000 0.978 52 R CA -0.827 55.273 56.100 0.000 0.000 0.939 52 R CB 1.245 31.548 30.300 0.004 0.000 1.179 52 R HN 0.111 nan 8.270 nan 0.000 0.472 53 K N 0.062 120.464 120.400 0.003 0.000 2.348 53 K HA 0.120 4.440 4.320 -0.001 0.000 0.194 53 K C -0.033 176.570 176.600 0.006 0.000 1.052 53 K CA 0.501 56.790 56.287 0.005 0.000 1.004 53 K CB 0.868 33.369 32.500 0.003 0.000 0.873 53 K HN 0.443 nan 8.250 nan 0.000 0.523 54 T N 2.715 117.272 114.554 0.005 0.000 2.817 54 T HA 0.242 4.591 4.350 -0.001 0.000 0.293 54 T C 0.060 174.764 174.700 0.007 0.000 0.964 54 T CA -0.382 61.721 62.100 0.005 0.000 1.085 54 T CB 0.950 69.820 68.868 0.004 0.000 0.921 54 T HN -0.082 nan 8.240 nan 0.000 0.502 55 I N 3.828 124.402 120.570 0.007 0.000 2.441 55 I HA 0.338 4.508 4.170 -0.001 0.000 0.287 55 I C 0.693 176.814 176.117 0.007 0.000 1.049 55 I CA -0.223 61.082 61.300 0.008 0.000 1.381 55 I CB 0.453 38.458 38.000 0.008 0.000 1.409 55 I HN 0.524 nan 8.210 nan 0.000 0.523 56 K N 3.410 123.815 120.400 0.008 0.000 2.313 56 K HA 0.638 4.958 4.320 -0.001 0.000 0.235 56 K C 0.832 177.437 176.600 0.007 0.000 1.035 56 K CA -0.671 55.620 56.287 0.007 0.000 0.868 56 K CB 1.814 34.319 32.500 0.008 0.000 1.232 56 K HN 0.542 nan 8.250 nan 0.000 0.459 57 A N 1.068 123.891 122.820 0.006 0.000 1.978 57 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 57 A C 1.852 179.440 177.584 0.006 0.000 1.170 57 A CA 1.995 54.036 52.037 0.005 0.000 0.636 57 A CB -0.712 18.290 19.000 0.004 0.000 0.810 57 A HN 0.893 nan 8.150 nan 0.000 0.448 58 E N -0.087 120.118 120.200 0.008 0.000 2.150 58 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 58 E C 0.831 177.438 176.600 0.011 0.000 0.985 58 E CA 1.221 57.626 56.400 0.009 0.000 0.814 58 E CB -0.488 29.218 29.700 0.011 0.000 0.752 58 E HN 0.550 nan 8.360 nan 0.000 0.466 59 D N 1.481 121.888 120.400 0.012 0.000 2.117 59 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 59 D C 2.113 178.417 176.300 0.008 0.000 0.987 59 D CA 0.862 54.869 54.000 0.013 0.000 0.829 59 D CB -0.088 40.721 40.800 0.015 0.000 0.961 59 D HN 0.251 nan 8.370 nan 0.000 0.460 60 I N 1.713 122.287 120.570 0.006 0.000 2.179 60 I HA -0.178 3.991 4.170 -0.001 0.000 0.242 60 I C 2.307 178.426 176.117 0.002 0.000 1.088 60 I CA 1.098 62.400 61.300 0.004 0.000 1.357 60 I CB -0.953 37.049 38.000 0.004 0.000 1.051 60 I HN 0.017 nan 8.210 nan 0.000 0.409 61 E N 0.446 120.648 120.200 0.003 0.000 2.051 61 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 61 E C 2.225 178.826 176.600 0.001 0.000 0.991 61 E CA 1.020 57.421 56.400 0.002 0.000 0.799 61 E CB -0.512 29.190 29.700 0.003 0.000 0.748 61 E HN 0.275 nan 8.360 nan 0.000 0.449 62 L N 1.023 122.247 121.223 0.002 0.000 2.093 62 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 62 L C 2.217 179.084 176.870 -0.005 0.000 1.085 62 L CA 1.837 56.676 54.840 -0.001 0.000 0.755 62 L CB -0.768 41.292 42.059 0.002 0.000 0.904 62 L HN 0.032 nan 8.230 nan 0.000 0.435 63 A N -0.810 122.008 122.820 -0.003 0.000 1.933 63 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 63 A C 2.291 179.872 177.584 -0.005 0.000 1.175 63 A CA 2.097 54.131 52.037 -0.005 0.000 0.628 63 A CB -1.238 17.760 19.000 -0.003 0.000 0.814 63 A HN 0.472 nan 8.150 nan 0.000 0.444 64 V N -1.901 118.011 119.914 -0.003 0.000 2.515 64 V HA -0.202 3.917 4.120 -0.001 0.000 0.250 64 V C 2.134 178.225 176.094 -0.004 0.000 1.058 64 V CA 1.956 64.254 62.300 -0.003 0.000 1.064 64 V CB -0.993 30.829 31.823 -0.002 0.000 0.675 64 V HN 0.527 nan 8.190 nan 0.000 0.461 65 R N 0.435 120.932 120.500 -0.005 0.000 2.148 65 R HA 0.090 4.429 4.340 -0.001 0.000 0.227 65 R C 1.995 178.290 176.300 -0.008 0.000 1.103 65 R CA 1.046 57.143 56.100 -0.005 0.000 0.983 65 R CB -0.305 29.992 30.300 -0.005 0.000 0.874 65 R HN 0.482 nan 8.270 nan 0.000 0.451 66 R N -0.318 120.176 120.500 -0.010 0.000 2.547 66 R HA 0.050 4.389 4.340 -0.001 0.000 0.258 66 R C 1.033 177.326 176.300 -0.011 0.000 1.115 66 R CA 0.255 56.347 56.100 -0.013 0.000 1.152 66 R CB 0.067 30.357 30.300 -0.018 0.000 1.221 66 R HN 0.267 nan 8.270 nan 0.000 0.539 67 F N 0.520 120.465 119.950 -0.008 0.000 2.747 67 F HA 0.286 4.813 4.527 -0.001 0.000 0.305 67 F C 0.693 176.490 175.800 -0.006 0.000 1.065 67 F CA -0.520 57.476 58.000 -0.007 0.000 1.230 67 F CB 0.353 39.349 39.000 -0.005 0.000 1.027 67 F HN 0.001 nan 8.300 nan 0.000 0.607 68 K N 0.000 120.396 120.400 -0.006 0.000 2.780 68 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 68 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 68 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 68 K HN 0.000 nan 8.250 nan 0.000 0.543