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 3ag4_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 S N -0.681 115.013 115.700 -0.010 0.000 2.819 2 S HA 0.523 4.993 4.470 -0.000 0.000 0.249 2 S C 1.029 175.625 174.600 -0.008 0.000 1.030 2 S CA 1.500 59.693 58.200 -0.011 0.000 1.052 2 S CB -0.753 62.433 63.200 -0.024 0.000 1.017 2 S HN 2.631 nan 8.310 nan 0.000 0.576 3 A N 1.157 123.970 122.820 -0.010 0.000 1.619 3 A HA -0.014 4.306 4.320 -0.000 0.000 0.328 3 A C 1.023 178.591 177.584 -0.027 0.000 1.894 3 A CA 1.093 53.118 52.037 -0.020 0.000 1.077 3 A CB -2.002 16.979 19.000 -0.031 0.000 1.467 3 A HN 2.102 nan 8.150 nan 0.000 0.713 4 A N -2.307 120.492 122.820 -0.035 0.000 2.323 4 A HA 0.427 4.747 4.320 -0.000 0.000 0.223 4 A C 0.176 177.730 177.584 -0.050 0.000 2.888 4 A CA 1.026 53.041 52.037 -0.036 0.000 1.692 4 A CB -0.917 18.065 19.000 -0.031 0.000 0.175 4 A HN 1.047 nan 8.150 nan 0.000 0.646 5 K N -1.909 118.455 120.400 -0.061 0.000 2.015 5 K HA 0.797 5.117 4.320 -0.000 0.000 0.300 5 K C 1.126 177.686 176.600 -0.067 0.000 0.949 5 K CA -0.267 55.967 56.287 -0.088 0.000 0.836 5 K CB 0.452 32.862 32.500 -0.150 0.000 3.402 5 K HN 0.582 nan 8.250 nan 0.000 1.179 6 G N -0.035 108.716 108.800 -0.081 0.000 3.962 6 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.147 6 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.147 6 G C 0.446 175.336 174.900 -0.017 0.000 1.294 6 G CA 0.888 45.965 45.100 -0.038 0.000 1.011 6 G HN 0.631 nan 8.290 nan 0.000 0.432 7 D N 0.583 120.935 120.400 -0.079 0.000 1.456 7 D HA -0.437 4.203 4.640 -0.000 0.000 0.624 7 D C 1.404 177.707 176.300 0.006 0.000 0.666 7 D CA 3.317 57.272 54.000 -0.074 0.000 1.743 7 D CB -0.858 39.840 40.800 -0.170 0.000 0.405 7 D HN 0.661 nan 8.370 nan 0.000 0.243 8 H N -1.959 117.067 119.070 -0.073 0.000 3.810 8 H HA -0.260 4.296 4.556 -0.000 0.000 0.228 8 H C 1.519 176.838 175.328 -0.015 0.000 0.988 8 H CA 1.320 57.343 56.048 -0.041 0.000 1.214 8 H CB -1.384 28.355 29.762 -0.037 0.000 1.201 8 H HN 0.387 nan 8.280 nan 0.000 0.321 9 G N -0.485 108.358 108.800 0.073 0.000 2.721 9 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 9 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 9 G C 0.978 175.911 174.900 0.055 0.000 1.265 9 G CA 1.160 46.291 45.100 0.053 0.000 0.796 9 G HN 0.708 nan 8.290 nan 0.000 0.620 13 A N -0.269 122.655 122.820 0.175 0.000 1.940 13 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 13 A C 2.227 179.916 177.584 0.174 0.000 1.176 13 A CA 2.336 54.476 52.037 0.171 0.000 0.631 13 A CB -0.428 18.634 19.000 0.103 0.000 0.814 13 A HN 0.644 nan 8.150 nan 0.000 0.446 14 R N -1.211 119.367 120.500 0.130 0.000 2.075 14 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 14 R C 2.215 178.600 176.300 0.142 0.000 1.126 14 R CA 1.834 58.004 56.100 0.116 0.000 0.963 14 R CB -0.464 29.886 30.300 0.083 0.000 0.858 14 R HN 0.503 nan 8.270 nan 0.000 0.435 15 T N -0.394 114.213 114.554 0.089 0.000 2.708 15 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 15 T C 1.138 175.754 174.700 -0.139 0.000 1.037 15 T CA 1.624 63.698 62.100 -0.044 0.000 1.146 15 T CB -0.281 68.455 68.868 -0.221 0.000 0.865 15 T HN 0.442 nan 8.240 nan 0.000 0.435 16 W N 1.563 122.873 121.300 0.017 0.000 2.374 16 W HA 0.053 4.713 4.660 -0.000 0.000 0.288 16 W C 2.703 179.210 176.519 -0.019 0.000 1.218 16 W CA 0.344 57.679 57.345 -0.017 0.000 1.245 16 W CB -0.136 29.301 29.460 -0.037 0.000 1.126 16 W HN 0.079 nan 8.180 nan 0.000 0.545 17 R N 0.199 120.819 120.500 0.201 0.000 2.073 17 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 17 R C 2.154 178.566 176.300 0.187 0.000 1.120 17 R CA 1.317 57.485 56.100 0.114 0.000 0.967 17 R CB -1.042 29.360 30.300 0.171 0.000 0.862 17 R HN 0.270 nan 8.270 nan 0.000 0.436 18 F N 1.248 121.223 119.950 0.042 0.000 2.120 18 F HA -0.268 4.259 4.527 -0.000 0.000 0.300 18 F C 1.978 177.765 175.800 -0.022 0.000 1.095 18 F CA 1.020 59.038 58.000 0.030 0.000 1.249 18 F CB 0.033 39.013 39.000 -0.033 0.000 0.995 18 F HN 0.047 nan 8.300 nan 0.000 0.480 19 L N -0.517 120.754 121.223 0.080 0.000 2.093 19 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 19 L C 2.326 179.200 176.870 0.006 0.000 1.085 19 L CA 1.529 56.332 54.840 -0.061 0.000 0.755 19 L CB -0.884 41.042 42.059 -0.222 0.000 0.904 19 L HN 0.100 nan 8.230 nan 0.000 0.435 20 T N -0.470 114.065 114.554 -0.032 0.000 2.737 20 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 20 T C 1.543 176.115 174.700 -0.215 0.000 1.038 20 T CA 1.533 63.512 62.100 -0.201 0.000 1.144 20 T CB -0.283 68.318 68.868 -0.444 0.000 0.866 20 T HN 0.186 nan 8.240 nan 0.000 0.434 21 F N 0.547 120.557 119.950 0.100 0.000 2.512 21 F HA 0.246 4.773 4.527 -0.000 0.000 0.296 21 F C 2.532 178.385 175.800 0.089 0.000 1.110 21 F CA 0.208 58.254 58.000 0.077 0.000 1.446 21 F CB -0.031 39.000 39.000 0.051 0.000 1.092 21 F HN 0.221 nan 8.300 nan 0.000 0.554 22 G N -0.835 108.142 108.800 0.294 0.000 2.719 22 G HA2 0.074 4.034 3.960 -0.000 0.000 0.211 22 G HA3 0.074 4.034 3.960 -0.000 0.000 0.211 22 G C 1.098 176.072 174.900 0.122 0.000 1.140 22 G CA 0.471 45.723 45.100 0.253 0.000 0.790 22 G HN 0.274 nan 8.290 nan 0.000 0.529 23 L N -0.840 120.427 121.223 0.073 0.000 2.691 23 L HA 0.631 4.971 4.340 -0.000 0.000 0.185 23 L C 2.631 179.512 176.870 0.018 0.000 1.081 23 L CA 1.370 56.221 54.840 0.018 0.000 0.865 23 L CB -0.454 41.584 42.059 -0.034 0.000 1.370 23 L HN 0.024 nan 8.230 nan 0.000 0.488 24 A N 0.334 123.162 122.820 0.013 0.000 1.841 24 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 24 A C 2.114 179.705 177.584 0.011 0.000 1.195 24 A CA 1.981 54.021 52.037 0.005 0.000 0.611 24 A CB -1.012 17.986 19.000 -0.004 0.000 0.835 24 A HN 0.435 nan 8.150 nan 0.000 0.443 25 L N -0.514 120.726 121.223 0.028 0.000 2.083 25 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 25 L C -0.577 176.325 176.870 0.054 0.000 1.083 25 L CA 1.195 56.068 54.840 0.054 0.000 0.752 25 L CB -1.375 40.754 42.059 0.118 0.000 0.899 25 L HN 0.257 nan 8.230 nan 0.000 0.433 26 P HA -0.099 nan 4.420 nan 0.000 0.217 26 P C 1.759 179.067 177.300 0.013 0.000 1.150 26 P CA 1.208 64.333 63.100 0.043 0.000 0.832 26 P CB 0.107 31.839 31.700 0.052 0.000 0.787 27 S N -0.667 115.036 115.700 0.005 0.000 2.370 27 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 27 S C 1.996 176.578 174.600 -0.030 0.000 1.033 27 S CA 1.276 59.467 58.200 -0.015 0.000 1.011 27 S CB -1.254 61.937 63.200 -0.015 0.000 0.852 27 S HN -0.030 nan 8.310 nan 0.000 0.457 28 V N 1.784 121.684 119.914 -0.024 0.000 2.358 28 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 28 V C 2.614 178.677 176.094 -0.053 0.000 1.047 28 V CA 1.622 63.897 62.300 -0.042 0.000 1.035 28 V CB -1.149 30.659 31.823 -0.025 0.000 0.658 28 V HN 0.539 nan 8.190 nan 0.000 0.452 29 A N -0.212 122.594 122.820 -0.023 0.000 1.902 29 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 29 A C 2.208 179.766 177.584 -0.042 0.000 1.181 29 A CA 1.771 53.795 52.037 -0.021 0.000 0.623 29 A CB -0.546 18.459 19.000 0.009 0.000 0.818 29 A HN 0.493 nan 8.150 nan 0.000 0.443 30 L N -0.692 120.508 121.223 -0.039 0.000 1.989 30 L HA -0.301 4.039 4.340 -0.000 0.000 0.211 30 L C 2.752 179.565 176.870 -0.094 0.000 1.071 30 L CA 1.679 56.488 54.840 -0.052 0.000 0.749 30 L CB -0.818 41.218 42.059 -0.037 0.000 0.890 30 L HN 0.493 nan 8.230 nan 0.000 0.431 31 C N -0.956 118.278 119.300 -0.111 0.000 2.422 31 C HA -0.141 4.319 4.460 -0.000 0.000 0.279 31 C C 2.900 177.736 174.990 -0.256 0.000 1.305 31 C CA 1.287 60.205 59.018 -0.166 0.000 1.757 31 C CB -1.015 26.635 27.740 -0.149 0.000 1.962 31 C HN 0.541 nan 8.230 nan 0.000 0.499 32 T N 0.924 115.326 114.554 -0.252 0.000 2.867 32 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 32 T C 1.810 176.326 174.700 -0.307 0.000 1.057 32 T CA 0.795 62.667 62.100 -0.380 0.000 1.136 32 T CB -0.175 68.555 68.868 -0.230 0.000 0.874 32 T HN 0.374 nan 8.240 nan 0.000 0.466 33 L N 1.978 123.110 121.223 -0.152 0.000 2.007 33 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 33 L C 2.466 179.261 176.870 -0.125 0.000 1.073 33 L CA 1.607 56.404 54.840 -0.071 0.000 0.744 33 L CB -1.011 41.021 42.059 -0.046 0.000 0.898 33 L HN 0.337 nan 8.230 nan 0.000 0.435 34 N N -0.645 117.939 118.700 -0.194 0.000 2.192 34 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 34 N C 1.625 176.863 175.510 -0.453 0.000 1.013 34 N CA 1.781 54.630 53.050 -0.335 0.000 0.863 34 N CB 0.266 38.583 38.487 -0.283 0.000 0.990 34 N HN 0.275 nan 8.380 nan 0.000 0.430 35 S N -0.450 115.033 115.700 -0.362 0.000 2.357 35 S HA -0.022 4.448 4.470 -0.000 0.000 0.221 35 S C 0.461 175.060 174.600 -0.001 0.000 1.031 35 S CA 0.567 58.562 58.200 -0.341 0.000 0.982 35 S CB -0.264 62.511 63.200 -0.708 0.000 0.853 35 S HN 0.456 nan 8.310 nan 0.000 0.458 36 W N 1.843 123.111 121.300 -0.054 0.000 1.694 36 W HA 0.466 5.126 4.660 -0.000 0.000 0.425 36 W C 0.599 177.109 176.519 -0.015 0.000 0.615 36 W CA -0.571 56.761 57.345 -0.022 0.000 2.237 36 W CB 0.133 29.583 29.460 -0.017 0.000 1.478 36 W HN 0.253 nan 8.180 nan 0.000 0.427 37 L N -1.099 120.267 121.223 0.239 0.000 1.492 37 L HA 0.074 4.414 4.340 -0.000 0.000 0.135 37 L C 1.438 178.475 176.870 0.278 0.000 1.363 37 L CA 0.618 55.563 54.840 0.174 0.000 1.164 37 L CB -0.190 41.914 42.059 0.074 0.000 2.427 37 L HN -0.074 nan 8.230 nan 0.000 0.476 38 H N 0.789 119.919 119.070 0.099 0.000 2.553 38 H HA 0.283 4.839 4.556 -0.000 0.000 0.269 38 H C 1.868 177.269 175.328 0.123 0.000 1.011 38 H CA 0.579 56.679 56.048 0.087 0.000 1.150 38 H CB -0.607 29.191 29.762 0.060 0.000 1.339 38 H HN 0.544 nan 8.280 nan 0.000 0.604 39 S N -0.147 115.725 115.700 0.288 0.000 2.412 39 S HA 0.005 4.475 4.470 -0.000 0.000 0.199 39 S C 1.469 176.171 174.600 0.170 0.000 1.099 39 S CA 0.134 58.498 58.200 0.273 0.000 1.243 39 S CB -1.147 62.268 63.200 0.357 0.000 0.996 39 S HN 0.521 nan 8.310 nan 0.000 0.402 40 G N 3.645 112.491 108.800 0.077 0.000 2.732 40 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.344 40 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.344 40 G C -0.349 174.594 174.900 0.071 0.000 0.089 40 G CA 0.385 45.476 45.100 -0.015 0.000 1.231 40 G HN 0.753 nan 8.290 nan 0.000 0.565 41 H N 1.851 120.933 119.070 0.020 0.000 3.195 41 H HA 0.028 4.584 4.556 -0.000 0.000 0.302 41 H C 1.460 176.799 175.328 0.019 0.000 0.950 41 H CA 0.671 56.729 56.048 0.017 0.000 1.398 41 H CB 0.301 30.064 29.762 0.001 0.000 1.377 41 H HN 0.573 nan 8.280 nan 0.000 0.572 42 R N 1.826 122.414 120.500 0.147 0.000 2.500 42 R HA 0.112 4.452 4.340 -0.000 0.000 0.277 42 R C 0.604 176.939 176.300 0.059 0.000 1.026 42 R CA -0.769 55.382 56.100 0.085 0.000 1.058 42 R CB 1.186 31.529 30.300 0.071 0.000 1.078 42 R HN 0.587 nan 8.270 nan 0.000 0.509 43 E N 4.047 124.272 120.200 0.042 0.000 2.341 43 E HA -0.075 4.275 4.350 -0.000 0.000 0.256 43 E C -0.235 176.376 176.600 0.019 0.000 1.125 43 E CA 0.032 56.444 56.400 0.021 0.000 0.939 43 E CB 0.288 29.999 29.700 0.019 0.000 0.991 43 E HN 0.386 nan 8.360 nan 0.000 0.458 44 R N 5.151 125.645 120.500 -0.010 0.000 2.537 44 R HA 0.076 4.416 4.340 -0.000 0.000 0.281 44 R C -2.038 174.282 176.300 0.033 0.000 0.988 44 R CA -0.795 55.303 56.100 -0.003 0.000 1.077 44 R CB -0.053 30.172 30.300 -0.125 0.000 0.932 44 R HN 0.130 nan 8.270 nan 0.000 0.409 45 P HA 0.128 nan 4.420 nan 0.000 0.276 45 P C -0.671 176.762 177.300 0.222 0.000 1.244 45 P CA -0.490 62.700 63.100 0.150 0.000 0.801 45 P CB 0.866 32.663 31.700 0.163 0.000 1.006 46 A N 2.204 125.127 122.820 0.171 0.000 2.561 46 A HA 0.066 4.386 4.320 -0.000 0.000 0.234 46 A C -0.033 177.720 177.584 0.283 0.000 1.055 46 A CA -0.158 51.999 52.037 0.199 0.000 0.756 46 A CB -0.737 18.327 19.000 0.107 0.000 0.986 46 A HN 0.596 nan 8.150 nan 0.000 0.505 47 F N 2.234 122.304 119.950 0.200 0.000 2.467 47 F HA 0.559 5.086 4.527 -0.000 0.000 0.362 47 F C -0.182 175.580 175.800 -0.064 0.000 1.090 47 F CA -0.147 57.879 58.000 0.043 0.000 1.202 47 F CB 0.321 39.306 39.000 -0.025 0.000 1.113 47 F HN 0.394 nan 8.300 nan 0.000 0.541 48 I N 8.277 128.299 120.570 -0.913 0.000 2.447 48 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 48 I C -2.051 173.205 176.117 -1.434 0.000 1.023 48 I CA -2.093 58.565 61.300 -1.069 0.000 1.083 48 I CB 2.111 39.520 38.000 -0.985 0.000 1.245 48 I HN 0.443 nan 8.210 nan 0.000 0.434 49 P HA 0.036 nan 4.420 nan 0.000 0.249 49 P C -0.695 176.285 177.300 -0.532 0.000 1.686 49 P CA -0.167 62.470 63.100 -0.771 0.000 0.873 49 P CB -0.728 30.735 31.700 -0.395 0.000 1.828 50 Y N 0.399 120.480 120.300 -0.365 0.000 2.904 50 Y HA -0.135 4.415 4.550 -0.000 0.000 0.336 50 Y C 2.229 177.998 175.900 -0.218 0.000 1.263 50 Y CA 0.719 58.719 58.100 -0.167 0.000 1.547 50 Y CB -0.125 38.253 38.460 -0.137 0.000 1.272 50 Y HN 0.343 nan 8.280 nan 0.000 0.596 51 H N 1.867 121.098 119.070 0.269 0.000 2.551 51 H HA -0.052 4.504 4.556 -0.000 0.000 0.266 51 H C 1.471 176.891 175.328 0.153 0.000 0.964 51 H CA 1.103 57.242 56.048 0.152 0.000 1.180 51 H CB 0.275 30.110 29.762 0.122 0.000 1.408 51 H HN 0.784 nan 8.280 nan 0.000 0.563 52 H N -0.791 118.361 119.070 0.137 0.000 2.539 52 H HA 0.239 4.795 4.556 -0.000 0.000 0.269 52 H C 0.457 175.816 175.328 0.051 0.000 0.980 52 H CA -0.048 56.041 56.048 0.068 0.000 1.152 52 H CB 0.105 29.880 29.762 0.022 0.000 1.407 52 H HN 0.141 nan 8.280 nan 0.000 0.564 53 L N 0.293 121.360 121.223 -0.261 0.000 2.279 53 L HA 0.406 4.746 4.340 -0.000 0.000 0.262 53 L C 0.275 177.111 176.870 -0.056 0.000 1.019 53 L CA -1.516 53.203 54.840 -0.201 0.000 0.823 53 L CB 1.518 43.417 42.059 -0.268 0.000 1.358 53 L HN -0.065 nan 8.230 nan 0.000 0.432 54 R N 0.731 121.232 120.500 0.001 0.000 3.333 54 R HA -0.134 4.206 4.340 -0.000 0.000 0.256 54 R C -0.667 175.645 176.300 0.020 0.000 1.010 54 R CA 0.336 56.458 56.100 0.036 0.000 0.680 54 R CB -2.010 28.316 30.300 0.044 0.000 1.102 54 R HN 0.298 nan 8.270 nan 0.000 0.440 55 I N 0.972 121.557 120.570 0.025 0.000 2.588 55 I HA 0.091 4.261 4.170 -0.000 0.000 0.283 55 I C 0.774 176.859 176.117 -0.053 0.000 1.119 55 I CA 0.339 61.638 61.300 -0.001 0.000 1.419 55 I CB 0.718 38.726 38.000 0.013 0.000 1.394 55 I HN 0.139 nan 8.210 nan 0.000 0.562 56 R N 4.370 124.821 120.500 -0.081 0.000 2.575 56 R HA 0.232 4.572 4.340 -0.000 0.000 0.292 56 R C 0.467 176.685 176.300 -0.137 0.000 1.246 56 R CA -0.246 55.755 56.100 -0.166 0.000 0.973 56 R CB 1.365 31.579 30.300 -0.143 0.000 1.187 56 R HN 0.742 nan 8.270 nan 0.000 0.478 57 T N -1.965 112.494 114.554 -0.159 0.000 3.001 57 T HA 0.266 4.616 4.350 -0.000 0.000 0.251 57 T C 0.520 175.139 174.700 -0.135 0.000 1.040 57 T CA 0.021 62.055 62.100 -0.110 0.000 0.985 57 T CB 0.930 69.753 68.868 -0.076 0.000 1.011 57 T HN 0.336 nan 8.240 nan 0.000 0.509 58 K N 1.445 121.717 120.400 -0.213 0.000 2.569 58 K HA 0.500 4.820 4.320 -0.000 0.000 0.259 58 K C -3.309 173.083 176.600 -0.347 0.000 0.932 58 K CA -1.524 54.634 56.287 -0.215 0.000 0.833 58 K CB 1.740 34.142 32.500 -0.163 0.000 1.340 58 K HN -0.143 nan 8.250 nan 0.000 0.429 59 P HA 0.130 nan 4.420 nan 0.000 0.271 59 P C -0.826 176.245 177.300 -0.382 0.000 1.216 59 P CA 0.018 62.928 63.100 -0.317 0.000 0.776 59 P CB 0.215 31.810 31.700 -0.176 0.000 0.881 60 F N 0.281 119.982 119.950 -0.416 0.000 2.506 60 F HA 0.009 4.536 4.527 -0.000 0.000 0.351 60 F C 1.594 176.976 175.800 -0.697 0.000 1.136 60 F CA 0.316 57.851 58.000 -0.775 0.000 1.298 60 F CB 0.265 38.406 39.000 -1.431 0.000 1.145 60 F HN 0.240 nan 8.300 nan 0.000 0.593 61 S N 2.047 117.579 115.700 -0.280 0.000 2.768 61 S HA 0.092 4.562 4.470 -0.000 0.000 0.246 61 S C -0.957 173.805 174.600 0.270 0.000 1.006 61 S CA -0.370 57.868 58.200 0.063 0.000 1.075 61 S CB -0.917 62.410 63.200 0.213 0.000 0.786 61 S HN 0.589 nan 8.310 nan 0.000 0.468 62 W N -1.845 119.534 121.300 0.132 0.000 3.042 62 W HA 0.722 5.382 4.660 -0.000 0.000 0.342 62 W C 0.410 176.945 176.519 0.027 0.000 1.240 62 W CA -0.512 56.865 57.345 0.052 0.000 1.166 62 W CB -0.097 29.370 29.460 0.012 0.000 1.469 62 W HN 0.227 nan 8.180 nan 0.000 0.579 63 G N 1.775 110.690 108.800 0.192 0.000 2.566 63 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.280 63 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.280 63 G C 0.322 175.228 174.900 0.009 0.000 1.225 63 G CA 1.267 46.407 45.100 0.067 0.000 0.966 63 G HN 1.363 nan 8.290 nan 0.000 0.560 64 D N 0.850 121.256 120.400 0.010 0.000 2.328 64 D HA 0.398 5.038 4.640 -0.000 0.000 0.221 64 D C 1.756 178.060 176.300 0.006 0.000 1.072 64 D CA 1.139 55.152 54.000 0.021 0.000 0.850 64 D CB -0.287 40.547 40.800 0.057 0.000 0.922 64 D HN 2.211 nan 8.370 nan 0.000 0.516 65 G N 0.710 109.485 108.800 -0.042 0.000 2.176 65 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.253 65 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.253 65 G C 0.830 175.722 174.900 -0.014 0.000 0.979 65 G CA 0.309 45.353 45.100 -0.093 0.000 0.641 65 G HN 0.514 nan 8.290 nan 0.000 0.530 66 N N -0.417 118.326 118.700 0.072 0.000 2.143 66 N HA 0.210 4.950 4.740 -0.000 0.000 0.222 66 N C 0.007 175.487 175.510 -0.051 0.000 1.264 66 N CA -0.018 53.044 53.050 0.021 0.000 0.897 66 N CB 0.463 38.888 38.487 -0.103 0.000 1.092 66 N HN 0.521 nan 8.380 nan 0.000 0.516 67 H N -0.572 118.501 119.070 0.006 0.000 2.469 67 H HA 0.336 4.892 4.556 -0.000 0.000 0.342 67 H C 0.306 175.577 175.328 -0.096 0.000 1.115 67 H CA -0.555 55.446 56.048 -0.079 0.000 1.204 67 H CB 1.378 31.025 29.762 -0.191 0.000 1.492 67 H HN 0.045 nan 8.280 nan 0.000 0.499 68 T N -0.723 113.857 114.554 0.044 0.000 2.813 68 T HA -0.021 4.329 4.350 -0.000 0.000 0.297 68 T C 1.251 176.041 174.700 0.149 0.000 1.036 68 T CA -0.399 61.636 62.100 -0.109 0.000 1.044 68 T CB 0.479 69.376 68.868 0.049 0.000 0.993 68 T HN 0.530 nan 8.240 nan 0.000 0.535 69 F N 0.109 119.971 119.950 -0.147 0.000 2.186 69 F HA 0.195 4.722 4.527 -0.000 0.000 0.299 69 F C 1.180 176.524 175.800 -0.761 0.000 1.090 69 F CA 0.917 58.501 58.000 -0.692 0.000 1.307 69 F CB 0.016 38.344 39.000 -1.119 0.000 1.019 69 F HN 0.556 nan 8.300 nan 0.000 0.489 70 F N -0.998 119.026 119.950 0.124 0.000 2.963 70 F HA 0.168 4.695 4.527 -0.000 0.000 0.321 70 F C 0.094 175.940 175.800 0.076 0.000 1.234 70 F CA -0.739 57.297 58.000 0.060 0.000 1.296 70 F CB -0.900 38.149 39.000 0.082 0.000 0.981 70 F HN -0.185 nan 8.300 nan 0.000 0.507 71 H N 1.987 121.123 119.070 0.111 0.000 3.214 71 H HA -0.109 4.447 4.556 -0.000 0.000 0.291 71 H C 0.194 175.593 175.328 0.118 0.000 0.926 71 H CA 0.520 56.645 56.048 0.128 0.000 1.409 71 H CB 0.261 30.124 29.762 0.168 0.000 1.406 71 H HN 0.194 nan 8.280 nan 0.000 0.561 72 N N 6.628 125.110 118.700 -0.364 0.000 2.558 72 N HA 0.172 4.912 4.740 -0.000 0.000 0.242 72 N C -2.116 173.149 175.510 -0.408 0.000 0.979 72 N CA -2.458 50.440 53.050 -0.253 0.000 0.931 72 N CB 1.407 39.826 38.487 -0.112 0.000 1.122 72 N HN 0.405 nan 8.380 nan 0.000 0.508 73 P HA -0.162 nan 4.420 nan 0.000 0.216 73 P C 1.383 178.689 177.300 0.011 0.000 1.154 73 P CA 1.128 64.208 63.100 -0.033 0.000 0.865 73 P CB 0.373 32.142 31.700 0.115 0.000 0.789 74 R N -0.379 120.098 120.500 -0.038 0.000 2.096 74 R HA -0.115 4.225 4.340 -0.000 0.000 0.240 74 R C 1.739 178.029 176.300 -0.016 0.000 1.139 74 R CA 2.251 58.318 56.100 -0.055 0.000 0.952 74 R CB -0.813 29.418 30.300 -0.115 0.000 0.854 74 R HN 0.251 nan 8.270 nan 0.000 0.436 75 V N -3.411 116.518 119.914 0.024 0.000 3.502 75 V HA 0.278 4.398 4.120 -0.000 0.000 0.288 75 V C -0.365 175.848 176.094 0.197 0.000 1.461 75 V CA -0.411 61.970 62.300 0.134 0.000 1.029 75 V CB 0.403 32.246 31.823 0.033 0.000 0.843 75 V HN 0.001 nan 8.190 nan 0.000 0.438 76 N N 3.756 122.489 118.700 0.055 0.000 2.546 76 N HA 0.458 5.198 4.740 -0.000 0.000 0.238 76 N C -2.968 172.537 175.510 -0.009 0.000 0.984 76 N CA -1.288 51.758 53.050 -0.006 0.000 0.935 76 N CB 1.558 39.992 38.487 -0.089 0.000 1.122 76 N HN 0.356 nan 8.380 nan 0.000 0.510 77 P HA 0.158 nan 4.420 nan 0.000 0.275 77 P C 0.261 177.430 177.300 -0.219 0.000 1.228 77 P CA -0.271 62.535 63.100 -0.491 0.000 0.786 77 P CB 1.329 32.416 31.700 -1.021 0.000 0.927 78 L N 3.658 124.731 121.223 -0.250 0.000 2.479 78 L HA 0.171 4.511 4.340 -0.000 0.000 0.248 78 L C -0.983 175.761 176.870 -0.210 0.000 1.205 78 L CA -1.851 52.862 54.840 -0.212 0.000 0.817 78 L CB -0.441 41.462 42.059 -0.259 0.000 1.162 78 L HN 0.214 nan 8.230 nan 0.000 0.486 79 P HA -0.161 nan 4.420 nan 0.000 0.218 79 P C 1.092 178.413 177.300 0.034 0.000 1.146 79 P CA 1.394 64.498 63.100 0.006 0.000 0.813 79 P CB -0.026 31.659 31.700 -0.026 0.000 0.778 80 T N -5.448 109.029 114.554 -0.128 0.000 3.086 80 T HA 0.516 4.866 4.350 -0.000 0.000 0.250 80 T C 0.828 175.273 174.700 -0.425 0.000 1.074 80 T CA 0.113 62.133 62.100 -0.134 0.000 0.988 80 T CB -0.147 68.664 68.868 -0.094 0.000 0.988 80 T HN 0.288 nan 8.240 nan 0.000 0.530 81 G N 0.356 108.557 108.800 -0.999 0.000 2.371 81 G HA2 0.102 4.062 3.960 -0.000 0.000 0.663 81 G HA3 0.102 4.062 3.960 -0.000 0.000 0.663 81 G C -1.233 173.202 174.900 -0.775 0.000 1.311 81 G CA -1.238 42.933 45.100 -1.548 0.000 0.985 81 G HN 0.250 nan 8.290 nan 0.000 0.566 82 Y N 1.257 121.277 120.300 -0.467 0.000 2.480 82 Y HA 0.371 4.921 4.550 -0.000 0.000 0.338 82 Y C 1.593 177.422 175.900 -0.118 0.000 1.220 82 Y CA 0.567 58.550 58.100 -0.196 0.000 1.430 82 Y CB 0.499 38.897 38.460 -0.102 0.000 1.311 82 Y HN 0.547 nan 8.280 nan 0.000 0.575 83 E N 2.174 122.461 120.200 0.145 0.000 2.390 83 E HA 0.073 4.423 4.350 -0.000 0.000 0.261 83 E C -0.163 176.490 176.600 0.087 0.000 1.076 83 E CA -0.871 55.592 56.400 0.104 0.000 0.905 83 E CB 0.606 30.404 29.700 0.163 0.000 0.984 83 E HN 0.395 nan 8.360 nan 0.000 0.427 84 K N 0.000 120.434 120.400 0.056 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.310 56.287 0.039 0.000 0.838 84 K CB 0.000 32.517 32.500 0.029 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543