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 1fee_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPKHEFSVDM TCGGCAEAVS RVLNKLGGVK YDIDLPNKKV CIESEHSMDT DATA SEQUENCE LLATLKKTGK TVSYLGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 P HA 0.175 nan 4.420 nan 0.000 0.265 2 P C -1.289 175.934 177.300 -0.128 0.000 1.187 2 P CA 0.566 63.609 63.100 -0.094 0.000 0.766 2 P CB 0.281 31.931 31.700 -0.083 0.000 0.820 3 K N 2.896 123.175 120.400 -0.201 0.000 2.389 3 K HA 0.321 4.641 4.320 -0.000 0.000 0.261 3 K C -0.191 176.296 176.600 -0.190 0.000 1.014 3 K CA -0.526 55.695 56.287 -0.109 0.000 0.920 3 K CB 0.887 33.358 32.500 -0.047 0.000 1.149 3 K HN 0.562 nan 8.250 nan 0.000 0.444 4 H N 1.793 120.939 119.070 0.126 0.000 2.502 4 H HA 0.330 4.886 4.556 -0.000 0.000 0.338 4 H C -0.436 174.924 175.328 0.053 0.000 1.155 4 H CA -0.412 55.701 56.048 0.110 0.000 1.237 4 H CB 1.801 31.735 29.762 0.287 0.000 1.534 4 H HN 0.529 nan 8.280 nan 0.000 0.523 5 E N 1.791 121.958 120.200 -0.054 0.000 2.256 5 E HA 0.359 4.709 4.350 -0.000 0.000 0.268 5 E C -1.155 175.300 176.600 -0.241 0.000 0.877 5 E CA -0.465 55.901 56.400 -0.056 0.000 0.757 5 E CB 2.079 31.710 29.700 -0.115 0.000 1.183 5 E HN 0.269 nan 8.360 nan 0.000 0.418 6 F N 0.465 120.475 119.950 0.100 0.000 2.577 6 F HA 0.339 4.866 4.527 0.000 0.000 0.318 6 F C 0.358 176.192 175.800 0.058 0.000 1.065 6 F CA -0.887 57.179 58.000 0.110 0.000 0.929 6 F CB 2.259 41.333 39.000 0.124 0.000 1.237 6 F HN 0.228 nan 8.300 nan 0.000 0.468 7 S N 1.670 117.520 115.700 0.250 0.000 2.457 7 S HA 0.762 5.232 4.470 -0.000 0.000 0.289 7 S C -1.253 173.432 174.600 0.142 0.000 1.163 7 S CA -0.404 57.882 58.200 0.144 0.000 1.078 7 S CB 0.532 63.787 63.200 0.092 0.000 0.987 7 S HN 0.405 nan 8.310 nan 0.000 0.482 8 V N 4.781 124.752 119.914 0.095 0.000 2.525 8 V HA 0.295 4.415 4.120 -0.000 0.000 0.299 8 V C -0.382 175.734 176.094 0.037 0.000 1.034 8 V CA -0.951 61.383 62.300 0.056 0.000 0.863 8 V CB 1.805 33.646 31.823 0.030 0.000 0.999 8 V HN 0.911 nan 8.190 nan 0.000 0.423 9 D N 5.297 125.713 120.400 0.027 0.000 2.597 9 D HA 0.202 4.842 4.640 -0.000 0.000 0.228 9 D C 0.101 176.409 176.300 0.012 0.000 1.120 9 D CA 0.262 54.274 54.000 0.020 0.000 1.083 9 D CB -0.052 40.758 40.800 0.017 0.000 1.116 9 D HN 0.442 nan 8.370 nan 0.000 0.487 10 M N 0.809 120.418 119.600 0.015 0.000 2.233 10 M HA 0.230 4.710 4.480 -0.000 0.000 0.355 10 M C 1.061 177.368 176.300 0.012 0.000 1.191 10 M CA -0.342 54.964 55.300 0.010 0.000 1.101 10 M CB 1.857 34.465 32.600 0.013 0.000 1.592 10 M HN 0.145 nan 8.290 nan 0.000 0.461 11 T N -2.448 112.111 114.554 0.009 0.000 3.043 11 T HA 0.335 4.685 4.350 -0.000 0.000 0.272 11 T C 0.123 174.828 174.700 0.008 0.000 0.990 11 T CA -0.434 61.671 62.100 0.009 0.000 0.897 11 T CB -0.357 68.515 68.868 0.007 0.000 1.111 11 T HN 0.868 nan 8.240 nan 0.000 0.529 12 C N -1.406 117.899 119.300 0.008 0.000 3.321 12 C HA 0.885 5.345 4.460 -0.000 0.000 0.329 12 C C 2.051 177.047 174.990 0.010 0.000 1.394 12 C CA -0.161 58.862 59.018 0.009 0.000 1.291 12 C CB 1.062 28.806 27.740 0.006 0.000 1.606 12 C HN 0.261 nan 8.230 nan 0.000 0.463 13 G N 0.797 109.604 108.800 0.011 0.000 2.442 13 G HA2 0.134 4.094 3.960 -0.000 0.000 0.219 13 G HA3 0.134 4.094 3.960 -0.000 0.000 0.219 13 G C 1.453 176.361 174.900 0.012 0.000 1.141 13 G CA 1.453 46.562 45.100 0.014 0.000 0.763 13 G HN 1.673 nan 8.290 nan 0.000 0.554 14 G N 0.022 108.827 108.800 0.008 0.000 2.432 14 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 14 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 14 G C 1.823 176.724 174.900 0.001 0.000 1.135 14 G CA 1.258 46.361 45.100 0.005 0.000 0.767 14 G HN 0.458 nan 8.290 nan 0.000 0.550 15 C N 0.785 120.086 119.300 0.001 0.000 2.429 15 C HA 0.181 4.641 4.460 -0.000 0.000 0.277 15 C C 3.528 178.516 174.990 -0.004 0.000 1.262 15 C CA 0.855 59.871 59.018 -0.003 0.000 1.733 15 C CB -0.890 26.849 27.740 -0.000 0.000 2.010 15 C HN 0.568 nan 8.230 nan 0.000 0.483 16 A N 0.627 123.452 122.820 0.008 0.000 1.902 16 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 16 A C 1.985 179.579 177.584 0.016 0.000 1.181 16 A CA 1.664 53.712 52.037 0.017 0.000 0.623 16 A CB -0.557 18.463 19.000 0.033 0.000 0.818 16 A HN 0.718 nan 8.150 nan 0.000 0.443 17 E N -0.137 120.072 120.200 0.016 0.000 2.110 17 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 17 E C 2.290 178.888 176.600 -0.003 0.000 0.988 17 E CA 0.931 57.341 56.400 0.017 0.000 0.804 17 E CB -0.299 29.410 29.700 0.015 0.000 0.745 17 E HN 0.626 nan 8.360 nan 0.000 0.458 18 A N 1.001 123.812 122.820 -0.016 0.000 1.902 18 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 18 A C 2.514 180.060 177.584 -0.063 0.000 1.181 18 A CA 1.137 53.153 52.037 -0.034 0.000 0.623 18 A CB -0.656 18.325 19.000 -0.031 0.000 0.818 18 A HN 0.117 nan 8.150 nan 0.000 0.443 19 V N -0.299 119.572 119.914 -0.071 0.000 2.343 19 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 19 V C 2.841 178.814 176.094 -0.201 0.000 1.051 19 V CA 2.328 64.551 62.300 -0.128 0.000 1.036 19 V CB -0.779 30.981 31.823 -0.105 0.000 0.654 19 V HN 0.691 nan 8.190 nan 0.000 0.451 20 S N -0.296 115.328 115.700 -0.128 0.000 2.359 20 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 20 S C 2.189 176.732 174.600 -0.095 0.000 1.035 20 S CA 1.649 59.781 58.200 -0.114 0.000 1.018 20 S CB -0.255 63.009 63.200 0.105 0.000 0.876 20 S HN 0.563 nan 8.310 nan 0.000 0.448 21 R N 0.460 120.928 120.500 -0.053 0.000 2.081 21 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 21 R C 2.460 178.716 176.300 -0.073 0.000 1.131 21 R CA 1.730 57.807 56.100 -0.039 0.000 0.960 21 R CB -0.915 29.369 30.300 -0.027 0.000 0.856 21 R HN 0.611 nan 8.270 nan 0.000 0.436 22 V N -1.029 118.818 119.914 -0.111 0.000 2.515 22 V HA -0.133 3.987 4.120 -0.000 0.000 0.250 22 V C 2.067 178.066 176.094 -0.159 0.000 1.058 22 V CA 1.484 63.709 62.300 -0.125 0.000 1.064 22 V CB -0.637 31.104 31.823 -0.136 0.000 0.675 22 V HN 0.176 nan 8.190 nan 0.000 0.461 23 L N 0.586 121.665 121.223 -0.240 0.000 2.109 23 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 23 L C 2.635 179.443 176.870 -0.105 0.000 1.086 23 L CA 2.041 56.714 54.840 -0.278 0.000 0.760 23 L CB -0.843 40.816 42.059 -0.666 0.000 0.910 23 L HN 0.404 nan 8.230 nan 0.000 0.437 24 N N 0.055 118.729 118.700 -0.044 0.000 2.120 24 N HA -0.236 4.504 4.740 -0.000 0.000 0.188 24 N C 1.850 177.375 175.510 0.026 0.000 1.024 24 N CA 1.007 54.096 53.050 0.065 0.000 0.852 24 N CB 0.013 38.546 38.487 0.077 0.000 1.003 24 N HN 0.257 nan 8.380 nan 0.000 0.424 25 K N 1.010 121.400 120.400 -0.016 0.000 2.057 25 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 25 K C 2.082 178.664 176.600 -0.029 0.000 1.050 25 K CA 0.737 57.011 56.287 -0.022 0.000 0.935 25 K CB -0.075 32.402 32.500 -0.040 0.000 0.715 25 K HN 0.041 nan 8.250 nan 0.000 0.439 26 L N 0.380 121.567 121.223 -0.060 0.000 2.017 26 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 26 L C 0.805 177.672 176.870 -0.006 0.000 1.073 26 L CA 2.260 57.044 54.840 -0.093 0.000 0.745 26 L CB -0.803 41.147 42.059 -0.182 0.000 0.894 26 L HN 0.484 nan 8.230 nan 0.000 0.432 27 G N -2.291 106.541 108.800 0.053 0.000 2.796 27 G HA2 0.233 4.193 3.960 -0.000 0.000 0.571 27 G HA3 0.233 4.193 3.960 -0.000 0.000 0.571 27 G C 0.691 175.739 174.900 0.246 0.000 1.370 27 G CA -0.366 44.810 45.100 0.128 0.000 0.856 27 G HN 1.539 nan 8.290 nan 0.000 0.538 28 G N -2.589 106.326 108.800 0.192 0.000 2.283 28 G HA2 0.261 4.221 3.960 -0.000 0.000 0.280 28 G HA3 0.261 4.221 3.960 -0.000 0.000 0.280 28 G C 0.848 175.858 174.900 0.184 0.000 1.029 28 G CA 1.612 46.801 45.100 0.148 0.000 0.840 28 G HN 2.511 nan 8.290 nan 0.000 0.505 29 V N -4.556 115.481 119.914 0.205 0.000 3.007 29 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 29 V C -0.374 175.851 176.094 0.217 0.000 1.120 29 V CA -1.825 60.616 62.300 0.235 0.000 0.980 29 V CB 2.163 34.150 31.823 0.273 0.000 1.033 29 V HN 0.210 nan 8.190 nan 0.000 0.429 30 K N 3.345 123.862 120.400 0.194 0.000 2.535 30 K HA 0.620 4.940 4.320 -0.000 0.000 0.253 30 K C -1.605 175.089 176.600 0.157 0.000 0.953 30 K CA -0.450 55.894 56.287 0.095 0.000 0.863 30 K CB 1.793 34.325 32.500 0.052 0.000 1.111 30 K HN 0.889 nan 8.250 nan 0.000 0.431 31 Y N -0.832 119.504 120.300 0.060 0.000 2.602 31 Y HA 0.641 5.191 4.550 -0.000 0.000 0.342 31 Y C -0.978 174.953 175.900 0.052 0.000 1.029 31 Y CA -1.316 56.823 58.100 0.066 0.000 1.080 31 Y CB 1.721 40.218 38.460 0.061 0.000 1.284 31 Y HN 0.339 nan 8.280 nan 0.000 0.485 32 D N 1.714 122.252 120.400 0.231 0.000 2.936 32 D HA 0.405 5.045 4.640 -0.000 0.000 0.238 32 D C -1.617 174.803 176.300 0.200 0.000 1.248 32 D CA -0.270 53.813 54.000 0.137 0.000 0.903 32 D CB 2.035 42.880 40.800 0.075 0.000 1.544 32 D HN 0.741 nan 8.370 nan 0.000 0.543 33 I N 2.706 123.383 120.570 0.178 0.000 2.362 33 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 33 I C -0.331 175.840 176.117 0.090 0.000 0.994 33 I CA -0.684 60.702 61.300 0.143 0.000 1.158 33 I CB 1.801 39.892 38.000 0.152 0.000 1.315 33 I HN 0.199 nan 8.210 nan 0.000 0.451 34 D N 6.557 127.002 120.400 0.075 0.000 2.485 34 D HA 0.126 4.766 4.640 -0.000 0.000 0.229 34 D C 0.642 176.969 176.300 0.046 0.000 1.101 34 D CA -0.476 53.556 54.000 0.053 0.000 0.906 34 D CB 1.260 42.088 40.800 0.047 0.000 1.019 34 D HN 0.373 nan 8.370 nan 0.000 0.516 35 L N 6.243 127.491 121.223 0.041 0.000 1.989 35 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 35 L C -0.991 175.895 176.870 0.027 0.000 1.071 35 L CA 2.046 56.906 54.840 0.033 0.000 0.749 35 L CB -1.295 40.781 42.059 0.029 0.000 0.890 35 L HN 0.280 nan 8.230 nan 0.000 0.431 36 P HA -0.120 nan 4.420 nan 0.000 0.216 36 P C 0.690 178.002 177.300 0.020 0.000 1.150 36 P CA 1.522 64.633 63.100 0.019 0.000 0.843 36 P CB -0.109 31.601 31.700 0.017 0.000 0.787 37 N N -1.138 117.576 118.700 0.024 0.000 2.270 37 N HA 0.058 4.798 4.740 -0.000 0.000 0.198 37 N C -0.179 175.348 175.510 0.030 0.000 1.117 37 N CA 0.100 53.164 53.050 0.023 0.000 0.845 37 N CB -0.075 38.425 38.487 0.022 0.000 0.980 37 N HN 0.114 nan 8.380 nan 0.000 0.486 38 K N 0.605 121.025 120.400 0.033 0.000 3.156 38 K HA -0.224 4.096 4.320 -0.000 0.000 0.266 38 K C -0.175 176.458 176.600 0.054 0.000 0.966 38 K CA 0.745 57.055 56.287 0.039 0.000 0.719 38 K CB -1.079 31.441 32.500 0.033 0.000 1.333 38 K HN 0.283 nan 8.250 nan 0.000 0.468 39 K N 0.699 121.136 120.400 0.062 0.000 2.427 39 K HA 0.495 4.815 4.320 -0.000 0.000 0.252 39 K C -1.133 175.530 176.600 0.106 0.000 0.931 39 K CA -0.835 55.502 56.287 0.082 0.000 0.793 39 K CB 1.962 34.499 32.500 0.061 0.000 1.211 39 K HN -0.017 nan 8.250 nan 0.000 0.426 40 V N 3.756 123.761 119.914 0.153 0.000 2.483 40 V HA 0.343 4.463 4.120 -0.000 0.000 0.297 40 V C -0.711 175.532 176.094 0.248 0.000 1.027 40 V CA -0.916 61.490 62.300 0.177 0.000 0.855 40 V CB 1.391 33.294 31.823 0.133 0.000 0.995 40 V HN 0.870 nan 8.190 nan 0.000 0.424 41 C N 6.449 125.881 119.300 0.219 0.000 2.319 41 C HA 0.716 5.176 4.460 -0.000 0.000 0.335 41 C C 0.070 175.226 174.990 0.276 0.000 1.274 41 C CA -0.584 58.569 59.018 0.226 0.000 1.806 41 C CB -0.015 27.810 27.740 0.141 0.000 2.329 41 C HN 0.721 nan 8.230 nan 0.000 0.524 42 I N 2.545 123.312 120.570 0.328 0.000 2.499 42 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 42 I C -0.305 175.995 176.117 0.304 0.000 1.048 42 I CA -0.204 61.295 61.300 0.331 0.000 1.062 42 I CB 1.583 39.796 38.000 0.355 0.000 1.238 42 I HN 0.648 nan 8.210 nan 0.000 0.426 43 E N 5.311 125.646 120.200 0.225 0.000 2.109 43 E HA 0.594 4.944 4.350 -0.000 0.000 0.278 43 E C -1.151 175.559 176.600 0.183 0.000 0.954 43 E CA -0.113 56.387 56.400 0.167 0.000 0.779 43 E CB 1.452 31.210 29.700 0.098 0.000 1.093 43 E HN 0.606 nan 8.360 nan 0.000 0.401 44 S N 3.119 118.942 115.700 0.206 0.000 2.578 44 S HA 0.153 4.623 4.470 -0.000 0.000 0.272 44 S C -0.172 174.509 174.600 0.136 0.000 1.145 44 S CA -0.605 57.696 58.200 0.168 0.000 0.835 44 S CB 1.436 64.787 63.200 0.250 0.000 1.104 44 S HN 0.552 nan 8.310 nan 0.000 0.458 45 E N 0.935 121.140 120.200 0.008 0.000 2.385 45 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 45 E C 0.025 176.629 176.600 0.007 0.000 1.013 45 E CA 0.385 56.780 56.400 -0.009 0.000 0.866 45 E CB -0.218 29.434 29.700 -0.080 0.000 0.832 45 E HN 0.586 nan 8.360 nan 0.000 0.500 46 H N 1.459 120.574 119.070 0.075 0.000 2.972 46 H HA 0.003 4.559 4.556 -0.000 0.000 0.343 46 H C 0.895 176.244 175.328 0.036 0.000 1.054 46 H CA 0.186 56.258 56.048 0.040 0.000 1.412 46 H CB 0.465 30.239 29.762 0.019 0.000 1.385 46 H HN 0.006 nan 8.280 nan 0.000 0.600 47 S N 3.127 118.911 115.700 0.140 0.000 2.576 47 S HA -0.053 4.417 4.470 -0.000 0.000 0.272 47 S C 1.660 176.232 174.600 -0.047 0.000 1.352 47 S CA -0.743 57.488 58.200 0.052 0.000 1.021 47 S CB 0.805 64.021 63.200 0.027 0.000 0.887 47 S HN 0.731 nan 8.310 nan 0.000 0.542 48 M N 1.046 120.559 119.600 -0.146 0.000 2.149 48 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 48 M C 0.797 177.003 176.300 -0.157 0.000 1.064 48 M CA 2.180 57.296 55.300 -0.308 0.000 1.102 48 M CB -1.702 30.648 32.600 -0.417 0.000 1.369 48 M HN 0.831 nan 8.290 nan 0.000 0.408 49 D N -0.112 120.221 120.400 -0.113 0.000 2.097 49 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 49 D C 1.804 178.051 176.300 -0.088 0.000 0.989 49 D CA 2.167 56.116 54.000 -0.086 0.000 0.827 49 D CB -0.497 40.269 40.800 -0.058 0.000 0.966 49 D HN 0.369 nan 8.370 nan 0.000 0.456 50 T N 0.520 115.025 114.554 -0.080 0.000 2.777 50 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 50 T C 2.040 176.638 174.700 -0.170 0.000 1.040 50 T CA 0.619 62.652 62.100 -0.111 0.000 1.141 50 T CB -0.284 68.530 68.868 -0.090 0.000 0.868 50 T HN 0.107 nan 8.240 nan 0.000 0.444 51 L N 0.319 121.442 121.223 -0.166 0.000 2.056 51 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 51 L C 2.458 179.073 176.870 -0.425 0.000 1.078 51 L CA 0.741 55.419 54.840 -0.271 0.000 0.749 51 L CB -0.603 41.341 42.059 -0.190 0.000 0.901 51 L HN 0.214 nan 8.230 nan 0.000 0.433 52 L N 0.410 121.460 121.223 -0.288 0.000 2.017 52 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 52 L C 2.671 179.424 176.870 -0.194 0.000 1.073 52 L CA 2.045 56.747 54.840 -0.231 0.000 0.745 52 L CB -0.701 41.348 42.059 -0.018 0.000 0.894 52 L HN 0.142 nan 8.230 nan 0.000 0.432 53 A N -1.663 121.067 122.820 -0.150 0.000 1.902 53 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 53 A C 2.272 179.768 177.584 -0.147 0.000 1.181 53 A CA 2.344 54.307 52.037 -0.123 0.000 0.623 53 A CB -1.235 17.704 19.000 -0.102 0.000 0.818 53 A HN 0.526 nan 8.150 nan 0.000 0.443 54 T N 0.432 114.871 114.554 -0.190 0.000 2.708 54 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 54 T C 1.802 176.380 174.700 -0.204 0.000 1.037 54 T CA 1.468 63.450 62.100 -0.196 0.000 1.146 54 T CB -0.371 68.358 68.868 -0.232 0.000 0.865 54 T HN 0.371 nan 8.240 nan 0.000 0.435 55 L N 0.394 121.458 121.223 -0.266 0.000 2.083 55 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 55 L C 2.544 179.317 176.870 -0.161 0.000 1.083 55 L CA 1.268 55.958 54.840 -0.250 0.000 0.752 55 L CB -0.432 41.409 42.059 -0.363 0.000 0.899 55 L HN 0.204 nan 8.230 nan 0.000 0.433 56 K N 0.160 120.477 120.400 -0.139 0.000 2.362 56 K HA -0.141 4.179 4.320 -0.000 0.000 0.200 56 K C 1.903 178.457 176.600 -0.076 0.000 1.046 56 K CA 0.803 57.038 56.287 -0.087 0.000 0.952 56 K CB 0.025 32.484 32.500 -0.069 0.000 0.753 56 K HN 0.278 nan 8.250 nan 0.000 0.466 57 K N 0.177 120.523 120.400 -0.091 0.000 2.283 57 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 57 K C 1.998 178.558 176.600 -0.066 0.000 1.048 57 K CA 1.582 57.824 56.287 -0.075 0.000 0.948 57 K CB -0.093 32.357 32.500 -0.084 0.000 0.742 57 K HN 0.296 nan 8.250 nan 0.000 0.458 58 T N -2.610 111.900 114.554 -0.073 0.000 2.962 58 T HA -0.003 4.347 4.350 -0.000 0.000 0.270 58 T C 1.583 176.257 174.700 -0.044 0.000 1.088 58 T CA 0.944 63.008 62.100 -0.060 0.000 1.127 58 T CB -0.140 68.689 68.868 -0.066 0.000 0.883 58 T HN 0.361 nan 8.240 nan 0.000 0.493 59 G N 1.089 109.864 108.800 -0.041 0.000 2.176 59 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 59 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 59 G C -0.009 174.877 174.900 -0.023 0.000 0.979 59 G CA 0.200 45.282 45.100 -0.029 0.000 0.641 59 G HN 0.689 nan 8.290 nan 0.000 0.530 60 K N 0.553 120.937 120.400 -0.026 0.000 2.087 60 K HA 0.540 4.860 4.320 -0.000 0.000 0.255 60 K C 0.226 176.821 176.600 -0.009 0.000 0.988 60 K CA -0.323 55.954 56.287 -0.016 0.000 0.915 60 K CB 0.798 33.287 32.500 -0.018 0.000 1.043 60 K HN 0.054 nan 8.250 nan 0.000 0.457 61 T N 1.675 116.231 114.554 0.003 0.000 2.834 61 T HA 0.190 4.540 4.350 -0.000 0.000 0.298 61 T C -0.296 174.420 174.700 0.028 0.000 0.966 61 T CA -0.383 61.725 62.100 0.014 0.000 1.141 61 T CB 0.270 69.149 68.868 0.018 0.000 0.905 61 T HN 0.153 nan 8.240 nan 0.000 0.535 62 V N 3.720 123.657 119.914 0.038 0.000 2.656 62 V HA 0.755 4.875 4.120 -0.000 0.000 0.307 62 V C -0.040 176.131 176.094 0.128 0.000 1.051 62 V CA -0.877 61.469 62.300 0.077 0.000 0.893 62 V CB 2.104 33.949 31.823 0.036 0.000 0.999 62 V HN 1.057 nan 8.190 nan 0.000 0.426 63 S N 3.037 118.853 115.700 0.194 0.000 2.661 63 S HA 0.749 5.219 4.470 -0.000 0.000 0.285 63 S C -1.455 173.335 174.600 0.316 0.000 1.138 63 S CA -0.758 57.566 58.200 0.205 0.000 0.855 63 S CB 2.002 65.274 63.200 0.121 0.000 1.136 63 S HN 0.639 nan 8.310 nan 0.000 0.484 64 Y N 1.120 121.451 120.300 0.052 0.000 2.328 64 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 64 Y C 0.148 175.964 175.900 -0.140 0.000 1.008 64 Y CA -1.388 56.626 58.100 -0.144 0.000 1.129 64 Y CB 0.929 39.294 38.460 -0.158 0.000 1.185 64 Y HN 0.711 nan 8.280 nan 0.000 0.476 65 L N 5.635 126.541 121.223 -0.529 0.000 2.607 65 L HA 0.374 4.714 4.340 -0.000 0.000 0.228 65 L C 1.019 177.483 176.870 -0.677 0.000 1.123 65 L CA 0.415 54.991 54.840 -0.440 0.000 0.890 65 L CB -0.589 41.330 42.059 -0.234 0.000 1.103 65 L HN 0.994 nan 8.230 nan 0.000 0.468 66 G N 0.254 108.161 108.800 -1.488 0.000 2.685 66 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.387 66 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.387 66 G C -0.588 173.943 174.900 -0.614 0.000 1.324 66 G CA -0.795 43.606 45.100 -1.166 0.000 0.878 66 G HN -0.014 nan 8.290 nan 0.000 0.527 67 L N 0.000 121.067 121.223 -0.259 0.000 2.949 67 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 67 L CA 0.000 54.747 54.840 -0.156 0.000 0.813 67 L CB 0.000 42.003 42.059 -0.093 0.000 0.961 67 L HN 0.000 nan 8.230 nan 0.000 0.502