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 1b22_1_A DATA FIRST_RESID 16 DATA SEQUENCE EEESFGPQPI SRLEQCGINA NDVKKLEEAG FHTVEAVAYA PKKELINIKG DATA SEQUENCE ISEAKADKIL AEAAKLVPMG 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 16 E HA 0.000 4.364 4.350 0.023 0.000 0.000 16 E C 0.000 176.600 176.600 0.001 0.000 0.000 16 E CA 0.000 56.404 56.400 0.007 0.000 0.000 16 E CB 0.000 29.694 29.700 -0.010 0.000 0.000 17 E N 2.036 122.241 120.200 0.008 0.000 2.278 17 E HA 0.207 4.553 4.350 -0.007 0.000 0.272 17 E C -0.550 176.051 176.600 0.001 0.000 0.890 17 E CA -0.035 56.367 56.400 0.003 0.000 0.770 17 E CB 1.342 31.051 29.700 0.016 0.000 1.212 17 E HN 0.274 8.648 8.360 0.024 0.000 0.415 18 E N 2.390 122.580 120.200 -0.018 0.000 6.260 18 E HA -0.268 4.062 4.350 -0.033 0.000 0.174 18 E C -2.017 174.539 176.600 -0.073 0.000 1.475 18 E CA 1.170 57.555 56.400 -0.026 0.000 2.515 18 E CB 0.453 30.160 29.700 0.011 0.000 1.897 18 E HN 0.453 8.800 8.360 -0.022 0.000 0.457 19 S N -1.501 114.145 115.700 -0.089 0.000 2.537 19 S HA 0.202 4.409 4.470 -0.439 0.000 0.271 19 S C -1.075 173.420 174.600 -0.174 0.000 1.148 19 S CA -0.577 57.464 58.200 -0.264 0.000 0.868 19 S CB 0.836 63.894 63.200 -0.237 0.000 1.115 19 S HN 0.055 8.341 8.310 -0.039 0.000 0.461 20 F N 1.515 121.462 119.950 -0.004 0.000 2.764 20 F HA 0.579 5.104 4.527 -0.004 0.000 0.310 20 F C -1.144 174.654 175.800 -0.003 0.000 1.124 20 F CA -1.263 56.735 58.000 -0.003 0.000 1.252 20 F CB -0.055 38.944 39.000 -0.001 0.000 1.010 20 F HN 0.066 7.421 8.300 -1.576 0.000 0.518 21 G N 1.594 110.331 108.800 -0.105 0.000 3.341 21 G HA2 0.368 4.420 3.960 0.154 0.000 0.177 21 G HA3 0.368 4.281 3.960 -0.078 0.000 0.177 21 G C -2.698 172.191 174.900 -0.017 0.000 1.236 21 G CA -0.635 44.467 45.100 0.004 0.000 0.888 21 G HN -0.562 7.477 8.290 -0.314 0.062 0.644 22 P HA 0.111 4.523 4.420 -0.014 0.000 0.279 22 P C -1.459 175.814 177.300 -0.045 0.000 1.252 22 P CA -0.391 62.693 63.100 -0.027 0.000 0.811 22 P CB 1.147 32.835 31.700 -0.020 0.000 1.035 23 Q N -2.665 117.114 119.800 -0.034 0.000 2.139 23 Q HA 0.319 4.635 4.340 -0.040 0.000 0.301 23 Q C -1.697 174.293 176.000 -0.017 0.000 0.874 23 Q CA -1.987 53.797 55.803 -0.032 0.000 1.116 23 Q CB 0.301 29.019 28.738 -0.033 0.000 1.278 23 Q HN 0.168 8.421 8.270 -0.027 0.000 0.426 24 P HA 0.092 4.508 4.420 -0.006 0.000 0.235 24 P C -0.604 176.696 177.300 -0.002 0.000 1.720 24 P CA -0.071 63.024 63.100 -0.009 0.000 1.003 24 P CB -1.876 29.816 31.700 -0.013 0.000 1.968 25 I N -3.321 117.256 120.570 0.011 0.000 3.334 25 I HA -0.242 3.933 4.170 0.008 0.000 0.282 25 I C 0.426 176.564 176.117 0.036 0.000 1.313 25 I CA 0.983 62.296 61.300 0.022 0.000 1.396 25 I CB -0.818 37.203 38.000 0.035 0.000 1.054 25 I HN 0.433 8.573 8.210 0.014 0.078 0.495 26 S N 2.425 118.142 115.700 0.029 0.000 2.456 26 S HA -0.493 4.127 4.470 0.036 -0.128 0.232 26 S C 2.131 176.730 174.600 -0.001 0.000 1.046 26 S CA 2.798 61.003 58.200 0.008 0.000 1.175 26 S CB -0.894 62.285 63.200 -0.035 0.000 1.129 26 S HN -0.151 8.085 8.310 0.021 0.086 0.420 27 R N 1.778 122.270 120.500 -0.014 0.000 2.154 27 R HA -0.267 4.063 4.340 -0.018 0.000 0.248 27 R C 2.695 178.996 176.300 0.001 0.000 1.155 27 R CA 2.648 58.741 56.100 -0.011 0.000 0.979 27 R CB -0.409 29.883 30.300 -0.013 0.000 0.869 27 R HN 0.163 8.422 8.270 -0.018 0.000 0.452 28 L N -2.044 119.183 121.223 0.007 0.000 1.921 28 L HA -0.295 4.047 4.340 0.004 0.000 0.219 28 L C 1.627 178.509 176.870 0.020 0.000 1.081 28 L CA 2.981 57.827 54.840 0.010 0.000 0.771 28 L CB -0.575 41.489 42.059 0.009 0.000 0.888 28 L HN -0.293 7.830 8.230 0.006 0.111 0.433 29 E N -4.733 115.490 120.200 0.037 0.000 2.230 29 E HA -0.179 4.276 4.350 0.035 -0.084 0.192 29 E C 3.048 179.688 176.600 0.067 0.000 0.987 29 E CA 1.787 58.217 56.400 0.050 0.000 0.841 29 E CB -0.257 29.482 29.700 0.064 0.000 0.783 29 E HN -0.397 7.988 8.360 0.043 0.000 0.481 30 Q N -0.337 119.508 119.800 0.076 0.000 2.170 30 Q HA -0.224 4.190 4.340 0.123 0.000 0.203 30 Q C 1.033 177.049 176.000 0.027 0.000 0.976 30 Q CA 3.069 58.912 55.803 0.067 0.000 0.858 30 Q CB -0.059 28.677 28.738 -0.003 0.000 0.907 30 Q HN 0.550 8.777 8.270 0.070 0.086 0.433 31 C N -3.065 116.244 119.300 0.015 0.000 2.500 31 C HA -0.087 4.374 4.460 0.001 0.000 0.273 31 C C -0.389 174.609 174.990 0.013 0.000 1.428 31 C CA 0.576 59.598 59.018 0.007 0.000 1.766 31 C CB 1.394 29.134 27.740 0.001 0.000 1.817 31 C HN -0.584 7.637 8.230 0.017 0.019 0.543 32 G N -0.097 108.716 108.800 0.022 0.000 2.932 32 G HA2 -0.273 3.867 3.960 0.026 0.000 0.180 32 G HA3 -0.273 3.696 3.960 0.016 0.000 0.180 32 G C -1.349 173.561 174.900 0.016 0.000 1.072 32 G CA -0.659 44.453 45.100 0.020 0.000 0.997 32 G HN -0.477 7.635 8.290 0.028 0.195 0.541 33 I N -0.753 119.828 120.570 0.018 0.000 4.875 33 I HA -0.109 4.066 4.170 0.008 0.000 0.158 33 I C -1.239 174.884 176.117 0.009 0.000 1.419 33 I CA -0.518 60.789 61.300 0.012 0.000 1.084 33 I CB 0.857 38.865 38.000 0.013 0.000 1.724 33 I HN -0.634 7.591 8.210 0.026 0.000 0.854 34 N N -0.790 117.913 118.700 0.006 0.000 2.376 34 N HA -0.094 4.648 4.740 0.002 0.000 0.279 34 N C 0.911 176.424 175.510 0.005 0.000 1.337 34 N CA 0.925 53.977 53.050 0.003 0.000 0.926 34 N CB 0.328 38.814 38.487 -0.002 0.000 1.081 34 N HN 0.009 8.392 8.380 0.005 0.000 0.472 35 A N -1.392 121.429 122.820 0.001 0.000 2.019 35 A HA -0.272 4.050 4.320 0.003 0.000 0.219 35 A C 1.189 178.775 177.584 0.004 0.000 1.164 35 A CA 2.842 54.880 52.037 0.001 0.000 0.644 35 A CB -0.167 18.829 19.000 -0.006 0.000 0.805 35 A HN 0.386 8.534 8.150 -0.003 0.000 0.449 36 N N -1.649 117.053 118.700 0.003 0.000 2.051 36 N HA -0.481 4.258 4.740 -0.003 0.000 0.199 36 N C 1.762 177.290 175.510 0.029 0.000 1.045 36 N CA 3.647 56.703 53.050 0.010 0.000 0.884 36 N CB -0.815 37.681 38.487 0.014 0.000 1.082 36 N HN -0.222 8.131 8.380 -0.000 0.027 0.495 37 D N -0.402 120.022 120.400 0.041 0.000 2.370 37 D HA -0.371 4.604 4.640 0.084 -0.284 0.190 37 D C 2.162 178.492 176.300 0.050 0.000 1.019 37 D CA 3.466 57.501 54.000 0.058 0.000 0.869 37 D CB -0.205 40.623 40.800 0.046 0.000 0.944 37 D HN 0.206 8.597 8.370 0.035 0.000 0.456 38 V N -1.259 118.675 119.914 0.033 0.000 2.215 38 V HA -0.473 3.664 4.120 0.030 0.000 0.246 38 V C 2.277 178.387 176.094 0.027 0.000 1.047 38 V CA 3.262 65.578 62.300 0.027 0.000 0.999 38 V CB -0.233 31.600 31.823 0.017 0.000 0.635 38 V HN -0.602 7.612 8.190 0.027 -0.008 0.450 39 K N -3.208 117.202 120.400 0.018 0.000 2.099 39 K HA -0.072 4.260 4.320 0.020 0.000 0.203 39 K C 2.734 179.348 176.600 0.024 0.000 1.047 39 K CA 1.201 57.496 56.287 0.014 0.000 0.963 39 K CB -0.606 31.891 32.500 -0.004 0.000 0.759 39 K HN -0.481 7.776 8.250 0.012 0.000 0.451 40 K N -1.361 119.047 120.400 0.014 0.000 2.034 40 K HA -0.289 4.001 4.320 -0.049 0.000 0.214 40 K C 2.080 178.758 176.600 0.130 0.000 1.051 40 K CA 3.513 59.816 56.287 0.026 0.000 0.931 40 K CB -0.040 32.474 32.500 0.024 0.000 0.715 40 K HN 0.038 8.209 8.250 0.007 0.083 0.446 41 L N -6.487 114.778 121.223 0.070 0.000 2.375 41 L HA 0.059 4.289 4.340 -0.193 -0.006 0.215 41 L C 1.815 178.649 176.870 -0.060 0.000 1.108 41 L CA 2.541 57.341 54.840 -0.068 0.000 0.830 41 L CB -0.269 41.811 42.059 0.035 0.000 0.959 41 L HN -0.752 7.518 8.230 0.066 0.000 0.457 42 E N 0.255 120.469 120.200 0.022 0.000 2.011 42 E HA -0.300 4.058 4.350 0.014 0.000 0.191 42 E C 1.100 177.719 176.600 0.031 0.000 0.980 42 E CA 2.599 59.012 56.400 0.022 0.000 0.814 42 E CB -0.045 29.674 29.700 0.031 0.000 0.775 42 E HN -0.684 7.612 8.360 0.041 0.088 0.454 43 E N -2.370 117.866 120.200 0.059 0.000 2.279 43 E HA -0.305 4.074 4.350 0.050 0.000 0.205 43 E C 0.150 176.805 176.600 0.092 0.000 1.028 43 E CA 2.095 58.541 56.400 0.076 0.000 0.830 43 E CB -0.675 29.078 29.700 0.089 0.000 0.736 43 E HN -0.349 8.045 8.360 0.056 0.000 0.478 44 A N -4.029 118.844 122.820 0.088 0.000 1.655 44 A HA 0.107 4.400 4.320 -0.046 0.000 0.180 44 A C -0.801 176.631 177.584 -0.254 0.000 1.582 44 A CA 0.381 52.385 52.037 -0.055 0.000 1.292 44 A CB 1.366 20.364 19.000 -0.004 0.000 1.144 44 A HN -0.152 8.012 8.150 0.106 0.050 0.609 45 G N -1.657 106.878 108.800 -0.442 0.000 3.442 45 G HA2 -0.006 3.471 3.960 -1.018 0.000 0.224 45 G HA3 -0.006 3.557 3.960 -0.661 0.000 0.224 45 G C -0.422 173.898 174.900 -0.968 0.000 0.988 45 G CA -0.095 44.495 45.100 -0.851 0.000 1.133 45 G HN -0.382 7.732 8.290 -0.293 0.000 0.659 46 F N -1.789 117.937 119.950 -0.373 0.000 2.773 46 F HA -0.193 4.286 4.527 -0.079 0.000 0.299 46 F C 0.219 175.998 175.800 -0.034 0.000 1.204 46 F CA 0.272 58.185 58.000 -0.146 0.000 1.454 46 F CB -0.416 38.531 39.000 -0.088 0.000 1.117 46 F HN -0.871 7.464 8.300 0.058 0.000 0.590 47 H N -4.748 114.386 119.070 0.107 0.000 4.623 47 H HA -0.032 4.742 4.556 0.073 -0.173 0.175 47 H C -0.116 175.229 175.328 0.028 0.000 1.307 47 H CA -2.188 53.897 56.048 0.062 0.000 1.403 47 H CB -2.535 27.250 29.762 0.038 0.000 1.652 47 H HN -0.228 7.460 8.280 -0.804 0.110 0.855 48 T N -0.685 114.008 114.554 0.232 0.000 2.622 48 T HA -0.126 4.374 4.350 0.065 -0.112 0.283 48 T C -0.623 174.114 174.700 0.063 0.000 1.950 48 T CA -0.591 61.576 62.100 0.112 0.000 0.947 48 T CB 1.042 69.978 68.868 0.115 0.000 2.084 48 T HN 0.308 8.611 8.240 0.208 0.062 0.463 49 V N 2.848 122.770 119.914 0.014 0.000 2.495 49 V HA -0.370 3.849 4.120 -0.020 -0.111 0.260 49 V C 0.682 176.749 176.094 -0.045 0.000 1.097 49 V CA 2.775 65.060 62.300 -0.024 0.000 1.105 49 V CB 0.056 31.852 31.823 -0.045 0.000 0.678 49 V HN 0.369 8.564 8.190 0.009 0.000 0.469 50 E N -2.111 118.067 120.200 -0.035 0.000 2.279 50 E HA -0.514 3.702 4.350 -0.223 0.000 0.205 50 E C 2.057 178.690 176.600 0.056 0.000 1.028 50 E CA 3.047 59.421 56.400 -0.044 0.000 0.830 50 E CB -0.793 28.924 29.700 0.029 0.000 0.736 50 E HN -0.083 8.221 8.360 -0.006 0.052 0.478 51 A N -1.102 121.762 122.820 0.074 0.000 1.915 51 A HA -0.177 4.184 4.320 0.068 0.000 0.220 51 A C 1.706 179.293 177.584 0.005 0.000 1.198 51 A CA 2.889 54.955 52.037 0.047 0.000 0.647 51 A CB 0.101 19.110 19.000 0.015 0.000 0.825 51 A HN 0.042 8.188 8.150 0.069 0.045 0.456 52 V N -4.103 115.792 119.914 -0.031 0.000 2.562 52 V HA 0.156 4.266 4.120 -0.017 0.000 0.274 52 V C -1.903 174.135 176.094 -0.093 0.000 1.075 52 V CA -1.184 61.094 62.300 -0.038 0.000 1.204 52 V CB -1.613 30.196 31.823 -0.023 0.000 1.478 52 V HN -0.212 7.950 8.190 -0.043 0.002 0.622 53 A N 5.906 128.609 122.820 -0.196 0.000 2.042 53 A HA 0.168 4.322 4.320 -0.278 0.000 0.204 53 A C -0.190 177.196 177.584 -0.330 0.000 1.712 53 A CA 1.413 53.179 52.037 -0.452 0.000 0.890 53 A CB 1.183 19.628 19.000 -0.926 0.000 1.176 53 A HN -0.113 7.943 8.150 -0.156 0.000 0.573 54 Y N -1.923 118.418 120.300 0.069 0.000 2.594 54 Y HA 0.128 4.707 4.550 0.047 0.000 0.283 54 Y C 0.543 176.488 175.900 0.074 0.000 1.140 54 Y CA -0.727 57.410 58.100 0.062 0.000 1.261 54 Y CB 0.911 39.404 38.460 0.055 0.000 1.358 54 Y HN 0.133 8.195 8.280 -0.363 0.000 0.513 55 A N -0.308 122.658 122.820 0.243 0.000 2.337 55 A HA 0.578 4.979 4.320 0.136 0.000 0.329 55 A C -2.899 174.736 177.584 0.086 0.000 1.146 55 A CA -2.483 49.653 52.037 0.165 0.000 0.800 55 A CB 0.317 19.452 19.000 0.225 0.000 1.220 55 A HN -0.261 8.044 8.150 0.259 0.000 0.472 56 P HA 0.178 4.602 4.420 0.006 0.000 0.275 56 P C 0.709 177.979 177.300 -0.050 0.000 1.227 56 P CA -0.784 62.317 63.100 0.001 0.000 0.781 56 P CB 0.825 32.527 31.700 0.003 0.000 0.906 57 K N 4.070 124.431 120.400 -0.066 0.000 2.242 57 K HA -0.541 3.665 4.320 -0.190 0.000 0.206 57 K C 1.992 178.510 176.600 -0.137 0.000 1.045 57 K CA 4.429 60.641 56.287 -0.125 0.000 0.930 57 K CB -0.675 31.774 32.500 -0.084 0.000 0.726 57 K HN 0.442 8.667 8.250 -0.040 0.000 0.462 58 K N -1.996 118.352 120.400 -0.086 0.000 2.283 58 K HA -0.273 4.001 4.320 -0.077 0.000 0.202 58 K C 2.209 178.757 176.600 -0.086 0.000 1.048 58 K CA 2.926 59.168 56.287 -0.074 0.000 0.948 58 K CB -0.393 32.082 32.500 -0.042 0.000 0.742 58 K HN 0.049 8.222 8.250 -0.061 0.040 0.458 59 E N -0.677 119.467 120.200 -0.092 0.000 2.060 59 E HA -0.214 4.104 4.350 -0.054 0.000 0.189 59 E C 1.624 178.127 176.600 -0.163 0.000 0.974 59 E CA 2.557 58.908 56.400 -0.081 0.000 0.808 59 E CB 0.088 29.772 29.700 -0.026 0.000 0.768 59 E HN 0.172 8.295 8.360 -0.087 0.185 0.453 60 L N -0.555 120.466 121.223 -0.337 0.000 1.970 60 L HA -0.277 3.722 4.340 -0.568 0.000 0.212 60 L C 1.882 178.516 176.870 -0.395 0.000 1.071 60 L CA 3.254 57.687 54.840 -0.678 0.000 0.751 60 L CB -0.437 40.690 42.059 -1.553 0.000 0.889 60 L HN -0.864 7.176 8.230 -0.318 0.000 0.432 61 I N -4.269 116.113 120.570 -0.314 0.000 2.300 61 I HA -0.604 3.460 4.170 -0.176 0.000 0.252 61 I C 1.162 177.206 176.117 -0.121 0.000 1.119 61 I CA 3.534 64.724 61.300 -0.183 0.000 1.384 61 I CB -1.438 36.479 38.000 -0.139 0.000 1.062 61 I HN -0.314 7.695 8.210 -0.336 0.000 0.426 62 N N -0.264 118.371 118.700 -0.110 0.000 2.405 62 N HA -0.348 4.361 4.740 -0.052 0.000 0.189 62 N C 1.604 177.084 175.510 -0.050 0.000 1.021 62 N CA 2.609 55.620 53.050 -0.064 0.000 0.891 62 N CB 0.071 38.527 38.487 -0.052 0.000 0.955 62 N HN -0.683 7.498 8.380 -0.131 0.120 0.443 63 I N 1.190 121.722 120.570 -0.064 0.000 2.062 63 I HA -0.398 3.765 4.170 -0.011 0.000 0.216 63 I C 1.206 177.310 176.117 -0.023 0.000 1.036 63 I CA 3.130 64.412 61.300 -0.029 0.000 1.339 63 I CB 0.054 38.038 38.000 -0.025 0.000 1.093 63 I HN 0.418 8.360 8.210 -0.106 0.204 0.389 64 K N -1.373 119.012 120.400 -0.025 0.000 2.281 64 K HA -0.206 4.108 4.320 -0.010 0.000 0.203 64 K C 0.660 177.247 176.600 -0.021 0.000 1.046 64 K CA 0.902 57.178 56.287 -0.018 0.000 0.938 64 K CB 0.321 32.810 32.500 -0.018 0.000 0.737 64 K HN 0.140 8.371 8.250 -0.032 0.000 0.458 65 G N -3.683 105.099 108.800 -0.031 0.000 2.148 65 G HA2 -0.330 3.613 3.960 -0.029 0.000 0.157 65 G HA3 -0.330 3.617 3.960 -0.021 0.000 0.157 65 G C -0.309 174.571 174.900 -0.033 0.000 1.012 65 G CA -0.104 44.979 45.100 -0.029 0.000 0.677 65 G HN -0.275 7.945 8.290 -0.041 0.046 0.506 66 I N -0.516 120.028 120.570 -0.044 0.000 3.639 66 I HA 0.283 4.433 4.170 -0.034 0.000 0.181 66 I C -0.015 176.072 176.117 -0.051 0.000 1.523 66 I CA -0.730 60.543 61.300 -0.045 0.000 0.713 66 I CB 0.591 38.560 38.000 -0.052 0.000 1.888 66 I HN -0.376 7.804 8.210 -0.051 0.000 0.943 67 S N -4.000 111.666 115.700 -0.057 0.000 3.893 67 S HA -0.028 4.400 4.470 -0.069 0.000 0.270 67 S C -0.912 173.655 174.600 -0.054 0.000 1.141 67 S CA 0.243 58.409 58.200 -0.057 0.000 1.646 67 S CB 0.137 63.313 63.200 -0.041 0.000 1.605 67 S HN -0.461 7.815 8.310 -0.057 0.000 0.297 68 E N 0.841 121.016 120.200 -0.042 0.000 2.331 68 E HA -0.261 4.114 4.350 -0.042 -0.051 0.199 68 E C 1.359 177.938 176.600 -0.035 0.000 1.008 68 E CA 3.216 59.594 56.400 -0.038 0.000 0.843 68 E CB -0.555 29.128 29.700 -0.028 0.000 0.761 68 E HN 0.267 8.605 8.360 -0.037 0.000 0.507 69 A N -0.423 122.377 122.820 -0.033 0.000 1.885 69 A HA -0.337 3.969 4.320 -0.023 0.000 0.215 69 A C 2.238 179.805 177.584 -0.029 0.000 1.255 69 A CA 3.066 55.087 52.037 -0.028 0.000 0.692 69 A CB -0.608 18.375 19.000 -0.029 0.000 0.842 69 A HN 0.074 8.141 8.150 -0.035 0.062 0.465 70 K N -1.315 119.065 120.400 -0.034 0.000 2.098 70 K HA -0.219 4.088 4.320 -0.022 0.000 0.203 70 K C 2.187 178.766 176.600 -0.036 0.000 1.051 70 K CA 2.396 58.665 56.287 -0.030 0.000 0.957 70 K CB -0.035 32.446 32.500 -0.031 0.000 0.738 70 K HN -0.139 8.087 8.250 -0.040 0.000 0.447 71 A N -0.292 122.496 122.820 -0.053 0.000 1.849 71 A HA -0.360 3.986 4.320 -0.057 -0.060 0.217 71 A C 1.303 178.861 177.584 -0.043 0.000 1.202 71 A CA 3.344 55.346 52.037 -0.059 0.000 0.629 71 A CB -1.043 17.908 19.000 -0.083 0.000 0.834 71 A HN -0.587 7.526 8.150 -0.062 0.000 0.447 72 D N -2.565 117.810 120.400 -0.041 0.000 2.106 72 D HA -0.373 4.245 4.640 -0.038 0.000 0.191 72 D C 1.857 178.139 176.300 -0.030 0.000 0.997 72 D CA 3.559 57.538 54.000 -0.035 0.000 0.834 72 D CB -0.136 40.646 40.800 -0.031 0.000 0.956 72 D HN -0.131 8.096 8.370 -0.044 0.117 0.448 73 K N -1.765 118.619 120.400 -0.026 0.000 2.242 73 K HA -0.309 3.999 4.320 -0.020 0.000 0.206 73 K C 2.547 179.136 176.600 -0.020 0.000 1.045 73 K CA 2.515 58.790 56.287 -0.020 0.000 0.930 73 K CB -0.285 32.205 32.500 -0.017 0.000 0.726 73 K HN -0.706 7.528 8.250 -0.026 0.000 0.462 74 I N -1.313 119.244 120.570 -0.021 0.000 2.405 74 I HA -0.206 3.956 4.170 -0.012 0.000 0.236 74 I C 1.100 177.201 176.117 -0.027 0.000 1.071 74 I CA 1.724 63.014 61.300 -0.016 0.000 1.398 74 I CB 0.058 38.054 38.000 -0.008 0.000 1.162 74 I HN -0.287 7.744 8.210 -0.024 0.165 0.432 75 L N -0.558 120.645 121.223 -0.034 0.000 2.283 75 L HA -0.367 3.943 4.340 -0.051 0.000 0.217 75 L C 1.758 178.592 176.870 -0.060 0.000 1.104 75 L CA 3.490 58.300 54.840 -0.051 0.000 0.772 75 L CB -1.427 40.598 42.059 -0.057 0.000 0.899 75 L HN -0.515 7.696 8.230 -0.031 0.000 0.439 76 A N -1.289 121.503 122.820 -0.048 0.000 1.850 76 A HA -0.085 4.317 4.320 -0.059 -0.117 0.212 76 A C 1.871 179.432 177.584 -0.040 0.000 1.208 76 A CA 2.123 54.132 52.037 -0.047 0.000 0.609 76 A CB -0.061 18.917 19.000 -0.035 0.000 0.860 76 A HN -0.041 8.033 8.150 -0.039 0.053 0.448 77 E N -1.457 118.725 120.200 -0.030 0.000 2.150 77 E HA -0.346 3.991 4.350 -0.023 0.000 0.193 77 E C 2.256 178.841 176.600 -0.026 0.000 0.985 77 E CA 2.617 59.003 56.400 -0.024 0.000 0.814 77 E CB 0.059 29.749 29.700 -0.017 0.000 0.752 77 E HN -0.678 7.666 8.360 -0.027 0.000 0.466 78 A N -0.716 122.086 122.820 -0.029 0.000 1.841 78 A HA -0.303 4.004 4.320 -0.022 0.000 0.214 78 A C 1.398 178.958 177.584 -0.040 0.000 1.195 78 A CA 3.229 55.248 52.037 -0.029 0.000 0.611 78 A CB -0.652 18.331 19.000 -0.029 0.000 0.835 78 A HN 0.765 8.767 8.150 -0.030 0.131 0.443 79 A N -2.501 120.284 122.820 -0.058 0.000 2.032 79 A HA -0.320 3.954 4.320 -0.076 0.000 0.221 79 A C 1.669 179.219 177.584 -0.056 0.000 1.165 79 A CA 2.586 54.577 52.037 -0.075 0.000 0.645 79 A CB -0.686 18.244 19.000 -0.116 0.000 0.807 79 A HN -0.440 7.673 8.150 -0.063 0.000 0.453 80 K N -4.959 115.415 120.400 -0.043 0.000 2.393 80 K HA 0.012 4.314 4.320 -0.030 0.000 0.193 80 K C 0.287 176.873 176.600 -0.022 0.000 1.026 80 K CA 0.615 56.883 56.287 -0.031 0.000 1.064 80 K CB 0.982 33.466 32.500 -0.027 0.000 0.833 80 K HN -0.476 7.612 8.250 -0.043 0.136 0.521 81 L N -2.163 119.046 121.223 -0.023 0.000 2.902 81 L HA 0.126 4.457 4.340 -0.014 0.000 0.254 81 L C -0.048 176.813 176.870 -0.016 0.000 1.115 81 L CA 0.723 55.554 54.840 -0.016 0.000 0.947 81 L CB 2.647 44.697 42.059 -0.014 0.000 1.369 81 L HN -0.129 7.886 8.230 -0.027 0.198 0.538 82 V N 1.375 121.277 119.914 -0.020 0.000 2.572 82 V HA 0.372 4.483 4.120 -0.014 0.000 0.274 82 V C -2.931 173.151 176.094 -0.021 0.000 1.075 82 V CA -4.123 58.166 62.300 -0.018 0.000 1.237 82 V CB 1.131 32.944 31.823 -0.018 0.000 1.517 82 V HN 0.336 8.381 8.190 -0.025 0.129 0.616 83 P HA 0.238 4.641 4.420 -0.029 0.000 0.282 83 P C -0.133 177.161 177.300 -0.010 0.000 1.274 83 P CA -0.204 62.884 63.100 -0.019 0.000 0.770 83 P CB 0.960 32.650 31.700 -0.015 0.000 0.867 84 M N 0.295 119.890 119.600 -0.008 0.000 7.312 84 M HA -0.490 3.990 4.480 0.001 0.000 0.286 84 M C 0.244 176.542 176.300 -0.003 0.000 0.480 84 M CA 2.036 57.335 55.300 -0.001 0.000 1.310 84 M CB -1.089 31.515 32.600 0.006 0.000 0.429 84 M HN 0.365 8.647 8.290 -0.013 0.000 0.480 85 G N 0.000 108.799 108.800 -0.001 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 85 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 85 G HN 0.000 8.291 8.290 0.001 0.000 0.925