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 2qti_1_A DATA FIRST_RESID 8 DATA SEQUENCE SNTQVESLIA EILVVLEKHK APTDLSLXAL GNCVTHLLER KVPSESRQAV DATA SEQUENCE AEQFAKALAQ SVKSNLE 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.604 174.600 0.006 0.000 1.055 8 S CA 0.000 58.204 58.200 0.006 0.000 1.107 8 S CB 0.000 63.204 63.200 0.006 0.000 0.593 9 N N 1.166 119.869 118.700 0.005 0.000 2.166 9 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 9 N C 1.615 177.128 175.510 0.005 0.000 1.019 9 N CA 2.244 55.297 53.050 0.004 0.000 0.856 9 N CB -1.577 36.912 38.487 0.003 0.000 0.993 9 N HN 0.580 nan 8.380 nan 0.000 0.426 10 T N -0.722 113.835 114.554 0.005 0.000 2.951 10 T HA 0.029 4.379 4.350 -0.000 0.000 0.268 10 T C 2.770 177.474 174.700 0.007 0.000 1.073 10 T CA 1.707 63.810 62.100 0.005 0.000 1.134 10 T CB -0.432 68.439 68.868 0.005 0.000 0.884 10 T HN 0.833 nan 8.240 nan 0.000 0.479 11 Q N 0.854 120.658 119.800 0.007 0.000 2.083 11 Q HA 0.002 4.342 4.340 -0.000 0.000 0.198 11 Q C 2.657 178.663 176.000 0.011 0.000 0.969 11 Q CA 1.540 57.348 55.803 0.009 0.000 0.838 11 Q CB -1.251 27.492 28.738 0.009 0.000 0.900 11 Q HN 0.511 nan 8.270 nan 0.000 0.436 12 V N 1.387 121.307 119.914 0.011 0.000 2.270 12 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 12 V C 2.363 178.465 176.094 0.012 0.000 1.043 12 V CA 2.193 64.501 62.300 0.013 0.000 1.014 12 V CB -0.747 31.084 31.823 0.012 0.000 0.645 12 V HN 0.738 nan 8.190 nan 0.000 0.447 13 E N 0.273 120.479 120.200 0.009 0.000 2.118 13 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 13 E C 2.400 179.005 176.600 0.009 0.000 0.992 13 E CA 1.666 58.071 56.400 0.008 0.000 0.804 13 E CB -0.238 29.466 29.700 0.006 0.000 0.741 13 E HN 0.515 nan 8.360 nan 0.000 0.458 14 S N 0.840 116.545 115.700 0.009 0.000 2.368 14 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 14 S C 1.971 176.578 174.600 0.010 0.000 1.029 14 S CA 0.624 58.829 58.200 0.009 0.000 0.988 14 S CB -0.148 63.057 63.200 0.008 0.000 0.838 14 S HN 0.200 nan 8.310 nan 0.000 0.462 15 L N 0.941 122.171 121.223 0.012 0.000 2.017 15 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 15 L C 2.215 179.094 176.870 0.014 0.000 1.073 15 L CA 1.378 56.226 54.840 0.014 0.000 0.745 15 L CB -0.514 41.555 42.059 0.017 0.000 0.894 15 L HN 0.329 nan 8.230 nan 0.000 0.432 16 I N -0.351 120.228 120.570 0.016 0.000 2.127 16 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 16 I C 2.784 178.909 176.117 0.013 0.000 1.075 16 I CA 1.360 62.669 61.300 0.016 0.000 1.334 16 I CB -0.467 37.542 38.000 0.015 0.000 1.040 16 I HN 0.239 nan 8.210 nan 0.000 0.405 17 A N 0.069 122.895 122.820 0.011 0.000 1.883 17 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 17 A C 2.274 179.865 177.584 0.012 0.000 1.186 17 A CA 1.980 54.024 52.037 0.011 0.000 0.624 17 A CB -0.708 18.298 19.000 0.009 0.000 0.822 17 A HN 0.457 nan 8.150 nan 0.000 0.444 18 E N -0.566 119.640 120.200 0.011 0.000 2.085 18 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 18 E C 1.882 178.488 176.600 0.010 0.000 0.994 18 E CA 1.336 57.742 56.400 0.011 0.000 0.801 18 E CB -0.224 29.482 29.700 0.010 0.000 0.743 18 E HN 0.720 nan 8.360 nan 0.000 0.453 19 I N 0.663 121.237 120.570 0.007 0.000 2.252 19 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 19 I C 2.243 178.360 176.117 0.001 0.000 1.102 19 I CA 0.755 62.055 61.300 0.001 0.000 1.385 19 I CB -0.130 37.872 38.000 0.003 0.000 1.064 19 I HN 0.143 nan 8.210 nan 0.000 0.414 20 L N -0.135 121.093 121.223 0.008 0.000 2.083 20 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 20 L C 2.582 179.462 176.870 0.016 0.000 1.083 20 L CA 0.896 55.742 54.840 0.010 0.000 0.752 20 L CB -0.538 41.528 42.059 0.011 0.000 0.899 20 L HN 0.094 nan 8.230 nan 0.000 0.433 21 V N -0.693 119.234 119.914 0.020 0.000 2.407 21 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 21 V C 2.451 178.576 176.094 0.051 0.000 1.055 21 V CA 1.306 63.625 62.300 0.030 0.000 1.049 21 V CB -0.071 31.767 31.823 0.026 0.000 0.662 21 V HN 0.188 nan 8.190 nan 0.000 0.455 22 V N -0.069 119.871 119.914 0.042 0.000 2.287 22 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 22 V C 2.277 178.408 176.094 0.063 0.000 1.053 22 V CA 2.210 64.546 62.300 0.060 0.000 1.027 22 V CB -0.503 31.316 31.823 -0.007 0.000 0.646 22 V HN 0.460 nan 8.190 nan 0.000 0.447 23 L N -0.539 120.685 121.223 0.002 0.000 2.056 23 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 23 L C 2.544 179.451 176.870 0.061 0.000 1.078 23 L CA 1.701 56.536 54.840 -0.008 0.000 0.749 23 L CB -0.707 41.343 42.059 -0.016 0.000 0.901 23 L HN 0.381 nan 8.230 nan 0.000 0.433 24 E N 0.296 120.531 120.200 0.058 0.000 2.110 24 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 24 E C 2.170 178.815 176.600 0.076 0.000 0.988 24 E CA 0.948 57.381 56.400 0.056 0.000 0.804 24 E CB -0.007 29.714 29.700 0.036 0.000 0.745 24 E HN 0.396 nan 8.360 nan 0.000 0.458 25 K N 0.116 120.580 120.400 0.107 0.000 2.097 25 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 25 K C 1.728 178.360 176.600 0.054 0.000 1.049 25 K CA 1.202 57.537 56.287 0.079 0.000 0.933 25 K CB -0.132 32.419 32.500 0.086 0.000 0.717 25 K HN 0.227 nan 8.250 nan 0.000 0.442 26 H N 0.300 119.369 119.070 -0.002 0.000 2.551 26 H HA 0.125 4.681 4.556 -0.000 0.000 0.266 26 H C 0.081 175.408 175.328 -0.001 0.000 0.977 26 H CA 0.338 56.384 56.048 -0.002 0.000 1.163 26 H CB 0.370 30.131 29.762 -0.003 0.000 1.381 26 H HN -0.051 nan 8.280 nan 0.000 0.581 27 K N -0.552 119.915 120.400 0.111 0.000 3.069 27 K HA -0.163 4.157 4.320 -0.000 0.000 0.267 27 K C -0.001 176.637 176.600 0.063 0.000 1.082 27 K CA 0.676 57.000 56.287 0.062 0.000 0.782 27 K CB -2.173 30.349 32.500 0.036 0.000 1.230 27 K HN 0.453 nan 8.250 nan 0.000 0.488 28 A N 1.114 123.983 122.820 0.083 0.000 2.520 28 A HA 0.326 4.646 4.320 -0.000 0.000 0.245 28 A C -1.649 175.952 177.584 0.027 0.000 1.072 28 A CA -0.606 51.462 52.037 0.052 0.000 0.761 28 A CB 0.002 19.015 19.000 0.023 0.000 1.004 28 A HN 0.019 nan 8.150 nan 0.000 0.499 29 P HA 0.134 nan 4.420 nan 0.000 0.271 29 P C 1.173 178.479 177.300 0.010 0.000 1.244 29 P CA -0.116 62.993 63.100 0.015 0.000 0.793 29 P CB 0.381 32.089 31.700 0.013 0.000 0.984 30 T N -0.101 114.458 114.554 0.009 0.000 2.652 30 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 30 T C 1.308 176.012 174.700 0.007 0.000 1.039 30 T CA 1.997 64.102 62.100 0.008 0.000 1.153 30 T CB -0.959 67.914 68.868 0.008 0.000 0.863 30 T HN 0.654 nan 8.240 nan 0.000 0.428 31 D N 1.647 122.051 120.400 0.007 0.000 2.123 31 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 31 D C 2.161 178.463 176.300 0.003 0.000 0.992 31 D CA 0.905 54.908 54.000 0.006 0.000 0.833 31 D CB -0.798 40.006 40.800 0.006 0.000 0.954 31 D HN 0.346 nan 8.370 nan 0.000 0.455 32 L N 0.895 122.119 121.223 0.001 0.000 2.056 32 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 32 L C 2.268 179.129 176.870 -0.015 0.000 1.078 32 L CA 1.571 56.408 54.840 -0.005 0.000 0.749 32 L CB -0.633 41.425 42.059 -0.002 0.000 0.901 32 L HN -0.079 nan 8.230 nan 0.000 0.433 33 S N -0.157 115.536 115.700 -0.012 0.000 2.356 33 S HA -0.058 4.412 4.470 -0.000 0.000 0.223 33 S C 1.147 175.742 174.600 -0.009 0.000 1.032 33 S CA 0.743 58.932 58.200 -0.018 0.000 1.005 33 S CB -0.522 62.674 63.200 -0.007 0.000 0.867 33 S HN 0.330 nan 8.310 nan 0.000 0.449 37 L N 0.884 122.092 121.223 -0.024 0.000 2.046 37 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 37 L C 2.714 179.571 176.870 -0.020 0.000 1.077 37 L CA 1.665 56.500 54.840 -0.009 0.000 0.747 37 L CB -0.488 41.587 42.059 0.026 0.000 0.896 37 L HN 0.570 nan 8.230 nan 0.000 0.432 38 G N -0.406 108.386 108.800 -0.013 0.000 2.418 38 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 38 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 38 G C 1.417 176.283 174.900 -0.056 0.000 1.158 38 G CA 0.548 45.628 45.100 -0.033 0.000 0.771 38 G HN 0.309 nan 8.290 nan 0.000 0.545 39 N N -0.006 118.672 118.700 -0.036 0.000 2.223 39 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 39 N C 2.169 177.666 175.510 -0.022 0.000 1.016 39 N CA 1.083 54.118 53.050 -0.026 0.000 0.863 39 N CB -0.277 38.196 38.487 -0.024 0.000 0.983 39 N HN 0.259 nan 8.380 nan 0.000 0.429 40 C N 0.168 119.440 119.300 -0.047 0.000 2.446 40 C HA -0.019 4.440 4.460 -0.000 0.000 0.277 40 C C 2.875 177.841 174.990 -0.040 0.000 1.275 40 C CA 0.209 59.201 59.018 -0.044 0.000 1.727 40 C CB -0.913 26.793 27.740 -0.058 0.000 2.010 40 C HN 0.205 nan 8.230 nan 0.000 0.486 41 V N 0.528 120.364 119.914 -0.130 0.000 2.295 41 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 41 V C 2.509 178.505 176.094 -0.164 0.000 1.049 41 V CA 2.563 64.710 62.300 -0.255 0.000 1.024 41 V CB -1.321 30.163 31.823 -0.565 0.000 0.648 41 V HN 0.563 nan 8.190 nan 0.000 0.447 42 T N -1.045 113.443 114.554 -0.110 0.000 2.684 42 T HA -0.294 4.056 4.350 -0.000 0.000 0.267 42 T C 1.846 176.532 174.700 -0.023 0.000 1.036 42 T CA 2.305 64.366 62.100 -0.065 0.000 1.148 42 T CB -0.399 68.447 68.868 -0.036 0.000 0.863 42 T HN 0.723 nan 8.240 nan 0.000 0.436 43 H N 0.922 119.946 119.070 -0.077 0.000 2.290 43 H HA -0.010 4.545 4.556 -0.000 0.000 0.298 43 H C 2.110 177.403 175.328 -0.057 0.000 1.087 43 H CA 1.612 57.626 56.048 -0.057 0.000 1.291 43 H CB -0.515 29.216 29.762 -0.050 0.000 1.369 43 H HN 0.231 nan 8.280 nan 0.000 0.492 44 L N -0.168 121.084 121.223 0.047 0.000 1.990 44 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 44 L C 2.680 179.504 176.870 -0.077 0.000 1.072 44 L CA 1.388 56.218 54.840 -0.016 0.000 0.755 44 L CB -0.581 41.473 42.059 -0.009 0.000 0.889 44 L HN 0.363 nan 8.230 nan 0.000 0.432 45 L N -0.458 120.715 121.223 -0.084 0.000 2.042 45 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 45 L C 2.549 179.369 176.870 -0.084 0.000 1.076 45 L CA 1.515 56.308 54.840 -0.079 0.000 0.749 45 L CB -0.575 41.434 42.059 -0.083 0.000 0.893 45 L HN 0.348 nan 8.230 nan 0.000 0.432 46 E N -0.369 119.766 120.200 -0.108 0.000 2.106 46 E HA -0.222 4.127 4.350 -0.000 0.000 0.192 46 E C 2.244 178.761 176.600 -0.138 0.000 0.984 46 E CA 0.849 57.179 56.400 -0.116 0.000 0.806 46 E CB -0.042 29.580 29.700 -0.130 0.000 0.750 46 E HN 0.325 nan 8.360 nan 0.000 0.458 47 R N 0.615 120.998 120.500 -0.195 0.000 2.246 47 R HA 0.053 4.392 4.340 -0.000 0.000 0.199 47 R C 1.145 177.386 176.300 -0.098 0.000 0.984 47 R CA 0.725 56.718 56.100 -0.178 0.000 1.015 47 R CB 0.398 30.524 30.300 -0.289 0.000 0.930 47 R HN -0.072 nan 8.270 nan 0.000 0.475 48 K N -0.540 119.814 120.400 -0.076 0.000 2.517 48 K HA 0.217 4.537 4.320 -0.000 0.000 0.210 48 K C -1.028 175.553 176.600 -0.033 0.000 1.166 48 K CA -0.094 56.166 56.287 -0.043 0.000 1.030 48 K CB 2.312 34.796 32.500 -0.028 0.000 0.974 48 K HN -0.114 nan 8.250 nan 0.000 0.585 49 V N 3.067 122.957 119.914 -0.039 0.000 2.487 49 V HA 0.279 4.398 4.120 -0.000 0.000 0.298 49 V C -2.558 173.520 176.094 -0.028 0.000 1.028 49 V CA -2.400 59.883 62.300 -0.028 0.000 0.860 49 V CB 1.649 33.456 31.823 -0.026 0.000 0.991 49 V HN -0.037 nan 8.190 nan 0.000 0.427 50 P HA -0.027 nan 4.420 nan 0.000 0.261 50 P C 1.123 178.412 177.300 -0.019 0.000 1.173 50 P CA 0.571 63.660 63.100 -0.018 0.000 0.760 50 P CB 0.631 32.324 31.700 -0.012 0.000 0.783 51 S N 3.670 119.358 115.700 -0.021 0.000 2.409 51 S HA -0.280 4.190 4.470 -0.000 0.000 0.237 51 S C 1.447 176.039 174.600 -0.014 0.000 1.060 51 S CA 2.144 60.333 58.200 -0.019 0.000 1.052 51 S CB -0.633 62.556 63.200 -0.018 0.000 0.871 51 S HN 0.652 nan 8.310 nan 0.000 0.465 52 E N -0.283 119.910 120.200 -0.011 0.000 2.338 52 E HA 0.007 4.357 4.350 -0.000 0.000 0.197 52 E C 1.661 178.258 176.600 -0.004 0.000 1.007 52 E CA 1.272 57.668 56.400 -0.007 0.000 0.849 52 E CB -0.227 29.470 29.700 -0.005 0.000 0.774 52 E HN 0.531 nan 8.360 nan 0.000 0.506 53 S N 0.114 115.810 115.700 -0.005 0.000 2.526 53 S HA 0.157 4.627 4.470 -0.000 0.000 0.220 53 S C 1.505 176.104 174.600 -0.002 0.000 1.017 53 S CA -0.338 57.861 58.200 -0.001 0.000 0.930 53 S CB 0.278 63.478 63.200 -0.000 0.000 0.856 53 S HN 0.135 nan 8.310 nan 0.000 0.497 54 R N 1.843 122.338 120.500 -0.009 0.000 2.133 54 R HA -0.243 4.097 4.340 -0.000 0.000 0.245 54 R C 2.402 178.697 176.300 -0.008 0.000 1.137 54 R CA 2.023 58.114 56.100 -0.015 0.000 0.947 54 R CB -0.277 30.008 30.300 -0.024 0.000 0.865 54 R HN 0.238 nan 8.270 nan 0.000 0.437 55 Q N -0.414 119.384 119.800 -0.003 0.000 2.084 55 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 55 Q C 1.855 177.864 176.000 0.015 0.000 0.978 55 Q CA 2.176 57.981 55.803 0.004 0.000 0.844 55 Q CB -0.270 28.471 28.738 0.004 0.000 0.898 55 Q HN 0.465 nan 8.270 nan 0.000 0.426 56 A N -0.766 122.063 122.820 0.014 0.000 1.877 56 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 56 A C 2.256 179.861 177.584 0.034 0.000 1.186 56 A CA 1.731 53.781 52.037 0.021 0.000 0.620 56 A CB -0.909 18.100 19.000 0.015 0.000 0.822 56 A HN 0.272 nan 8.150 nan 0.000 0.443 57 V N -0.074 119.859 119.914 0.030 0.000 2.407 57 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 57 V C 3.037 179.179 176.094 0.079 0.000 1.055 57 V CA 1.867 64.195 62.300 0.048 0.000 1.049 57 V CB -1.305 30.535 31.823 0.028 0.000 0.662 57 V HN 0.624 nan 8.190 nan 0.000 0.455 58 A N 0.141 122.990 122.820 0.047 0.000 1.908 58 A HA -0.301 4.018 4.320 -0.000 0.000 0.218 58 A C 2.284 179.945 177.584 0.127 0.000 1.181 58 A CA 2.152 54.225 52.037 0.060 0.000 0.627 58 A CB -0.521 18.487 19.000 0.013 0.000 0.818 58 A HN 0.670 nan 8.150 nan 0.000 0.445 59 E N -0.874 119.377 120.200 0.084 0.000 2.106 59 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 59 E C 2.029 178.679 176.600 0.084 0.000 0.984 59 E CA 1.269 57.715 56.400 0.077 0.000 0.806 59 E CB -0.129 29.599 29.700 0.045 0.000 0.750 59 E HN 0.530 nan 8.360 nan 0.000 0.458 60 Q N -0.283 119.569 119.800 0.087 0.000 2.167 60 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 60 Q C 1.966 178.018 176.000 0.087 0.000 0.970 60 Q CA 1.062 56.906 55.803 0.068 0.000 0.855 60 Q CB -0.420 28.354 28.738 0.061 0.000 0.911 60 Q HN 0.401 nan 8.270 nan 0.000 0.438 61 F N 1.282 121.233 119.950 0.001 0.000 2.134 61 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 61 F C 2.114 177.915 175.800 0.001 0.000 1.097 61 F CA 1.442 59.443 58.000 0.002 0.000 1.264 61 F CB -0.203 38.798 39.000 0.003 0.000 1.001 61 F HN 0.048 nan 8.300 nan 0.000 0.479 62 A N 0.614 123.539 122.820 0.174 0.000 1.902 62 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 62 A C 2.290 179.852 177.584 -0.036 0.000 1.181 62 A CA 1.576 53.656 52.037 0.072 0.000 0.623 62 A CB -0.619 18.450 19.000 0.115 0.000 0.818 62 A HN 0.302 nan 8.150 nan 0.000 0.443 63 K N -0.167 120.221 120.400 -0.021 0.000 2.026 63 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 63 K C 2.331 178.884 176.600 -0.078 0.000 1.048 63 K CA 1.353 57.619 56.287 -0.035 0.000 0.929 63 K CB -0.752 31.738 32.500 -0.015 0.000 0.713 63 K HN 0.448 nan 8.250 nan 0.000 0.439 64 A N 1.589 124.338 122.820 -0.118 0.000 1.883 64 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 64 A C 2.218 179.680 177.584 -0.204 0.000 1.186 64 A CA 1.413 53.356 52.037 -0.156 0.000 0.624 64 A CB -0.628 18.256 19.000 -0.194 0.000 0.822 64 A HN 0.242 nan 8.150 nan 0.000 0.444 65 L N -0.173 120.868 121.223 -0.303 0.000 1.994 65 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 65 L C 2.692 179.481 176.870 -0.134 0.000 1.071 65 L CA 2.390 57.069 54.840 -0.269 0.000 0.745 65 L CB -0.973 40.901 42.059 -0.308 0.000 0.892 65 L HN 0.353 nan 8.230 nan 0.000 0.431 66 A N -1.248 121.515 122.820 -0.096 0.000 1.883 66 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 66 A C 2.266 179.820 177.584 -0.051 0.000 1.186 66 A CA 1.805 53.809 52.037 -0.054 0.000 0.624 66 A CB -0.740 18.238 19.000 -0.035 0.000 0.822 66 A HN 0.592 nan 8.150 nan 0.000 0.444 67 Q N -0.217 119.549 119.800 -0.058 0.000 2.084 67 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 67 Q C 2.502 178.472 176.000 -0.050 0.000 0.978 67 Q CA 1.698 57.473 55.803 -0.047 0.000 0.844 67 Q CB -0.705 28.005 28.738 -0.047 0.000 0.898 67 Q HN 0.643 nan 8.270 nan 0.000 0.426 68 S N -0.477 115.182 115.700 -0.068 0.000 2.359 68 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 68 S C 2.052 176.623 174.600 -0.048 0.000 1.038 68 S CA 1.667 59.829 58.200 -0.063 0.000 1.051 68 S CB -0.320 62.827 63.200 -0.088 0.000 0.944 68 S HN 0.222 nan 8.310 nan 0.000 0.433 69 V N 2.350 122.235 119.914 -0.049 0.000 2.282 69 V HA -0.225 3.894 4.120 -0.000 0.000 0.249 69 V C 2.555 178.634 176.094 -0.026 0.000 1.057 69 V CA 2.432 64.711 62.300 -0.034 0.000 1.032 69 V CB -0.809 30.996 31.823 -0.030 0.000 0.645 69 V HN 0.547 nan 8.190 nan 0.000 0.447 70 K N 0.121 120.506 120.400 -0.026 0.000 2.001 70 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 70 K C 2.374 178.963 176.600 -0.018 0.000 1.050 70 K CA 2.162 58.438 56.287 -0.020 0.000 0.934 70 K CB -0.370 32.118 32.500 -0.020 0.000 0.718 70 K HN 0.441 nan 8.250 nan 0.000 0.443 71 S N 1.415 117.103 115.700 -0.021 0.000 2.374 71 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 71 S C 1.508 176.098 174.600 -0.017 0.000 1.037 71 S CA 1.443 59.631 58.200 -0.019 0.000 1.024 71 S CB -0.513 62.675 63.200 -0.021 0.000 0.861 71 S HN 0.386 nan 8.310 nan 0.000 0.456 72 N N 1.031 119.720 118.700 -0.019 0.000 2.430 72 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 72 N C 0.235 175.738 175.510 -0.012 0.000 1.032 72 N CA 0.578 53.618 53.050 -0.016 0.000 0.893 72 N CB 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