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 3hz7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ITIDALGQVC PIPVIRAKKA LAELGEAGGV VTVLVDNDIS RQNLQKXAEG DATA SEQUENCE XGYQSEYLEK DNGVIEVTIV AGE 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 I HA 0.000 nan 4.170 nan 0.000 0.000 2 I C 0.000 176.109 176.117 -0.014 0.000 0.000 2 I CA 0.000 61.290 61.300 -0.017 0.000 0.000 2 I CB 0.000 37.988 38.000 -0.019 0.000 0.000 3 T N 8.297 122.846 114.554 -0.008 0.000 2.786 3 T HA 0.611 4.961 4.350 0.000 0.000 0.283 3 T C -0.013 174.685 174.700 -0.003 0.000 0.992 3 T CA -0.317 61.780 62.100 -0.004 0.000 0.954 3 T CB 1.189 70.056 68.868 -0.002 0.000 0.934 3 T HN 0.338 nan 8.240 nan 0.000 0.440 4 I N 3.253 123.822 120.570 -0.001 0.000 2.312 4 I HA 0.245 4.415 4.170 0.000 0.000 0.290 4 I C -0.050 176.069 176.117 0.003 0.000 1.008 4 I CA -0.737 60.563 61.300 0.000 0.000 1.226 4 I CB 1.174 39.174 38.000 0.000 0.000 1.371 4 I HN 0.507 nan 8.210 nan 0.000 0.468 5 D N 6.613 127.014 120.400 0.002 0.000 2.347 5 D HA 0.350 4.990 4.640 0.000 0.000 0.235 5 D C 0.186 176.488 176.300 0.003 0.000 1.149 5 D CA -0.200 53.802 54.000 0.003 0.000 0.850 5 D CB 1.634 42.435 40.800 0.003 0.000 1.061 5 D HN 0.642 nan 8.370 nan 0.000 0.487 6 A N 5.119 127.942 122.820 0.004 0.000 2.637 6 A HA 0.252 4.572 4.320 0.000 0.000 0.293 6 A C 0.556 178.142 177.584 0.002 0.000 1.216 6 A CA -0.437 51.601 52.037 0.002 0.000 0.956 6 A CB -0.238 18.764 19.000 0.002 0.000 1.174 6 A HN 0.579 nan 8.150 nan 0.000 0.525 7 L N -0.319 120.906 121.223 0.003 0.000 2.453 7 L HA 0.403 4.743 4.340 0.000 0.000 0.272 7 L C 1.602 178.473 176.870 0.002 0.000 1.182 7 L CA 1.139 55.981 54.840 0.003 0.000 0.858 7 L CB 0.562 42.624 42.059 0.005 0.000 1.120 7 L HN 0.609 nan 8.230 nan 0.000 0.474 8 G N 1.276 110.077 108.800 0.001 0.000 2.225 8 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 8 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 8 G C 0.310 175.209 174.900 -0.000 0.000 0.988 8 G CA -0.409 44.692 45.100 0.001 0.000 0.625 8 G HN 0.519 nan 8.290 nan 0.000 0.527 9 Q N 0.363 120.162 119.800 -0.000 0.000 2.243 9 Q HA 0.554 4.894 4.340 0.000 0.000 0.252 9 Q C 0.375 176.374 176.000 -0.002 0.000 0.909 9 Q CA -0.172 55.630 55.803 -0.001 0.000 0.922 9 Q CB 2.239 30.976 28.738 -0.000 0.000 1.215 9 Q HN 0.813 nan 8.270 nan 0.000 0.427 10 V N 1.204 121.117 119.914 -0.002 0.000 2.617 10 V HA 0.298 4.418 4.120 0.000 0.000 0.298 10 V C 0.064 176.155 176.094 -0.004 0.000 1.048 10 V CA -0.676 61.622 62.300 -0.004 0.000 0.964 10 V CB 1.367 33.188 31.823 -0.003 0.000 1.004 10 V HN 0.905 nan 8.190 nan 0.000 0.466 11 C N 6.980 126.276 119.300 -0.006 0.000 2.641 11 C HA 0.234 4.694 4.460 0.000 0.000 0.412 11 C C -0.677 174.310 174.990 -0.005 0.000 1.312 11 C CA -0.046 58.968 59.018 -0.006 0.000 1.838 11 C CB -0.115 27.619 27.740 -0.010 0.000 2.682 11 C HN 0.939 nan 8.230 nan 0.000 0.627 12 P HA 0.101 nan 4.420 nan 0.000 0.249 12 P C 1.169 178.469 177.300 -0.001 0.000 1.583 12 P CA 0.247 63.345 63.100 -0.003 0.000 0.988 12 P CB -0.051 31.648 31.700 -0.003 0.000 1.530 13 I N 1.396 121.966 120.570 -0.001 0.000 2.127 13 I HA -0.153 4.017 4.170 0.000 0.000 0.241 13 I C -0.534 175.584 176.117 0.001 0.000 1.075 13 I CA 1.617 62.917 61.300 0.000 0.000 1.334 13 I CB -2.578 35.421 38.000 -0.000 0.000 1.040 13 I HN 0.080 nan 8.210 nan 0.000 0.405 14 P HA -0.102 nan 4.420 nan 0.000 0.215 14 P C 2.242 179.544 177.300 0.003 0.000 1.153 14 P CA 1.121 64.222 63.100 0.001 0.000 0.853 14 P CB 0.008 31.707 31.700 -0.002 0.000 0.788 15 V N -0.609 119.307 119.914 0.003 0.000 2.407 15 V HA -0.216 3.904 4.120 0.000 0.000 0.248 15 V C 2.325 178.426 176.094 0.012 0.000 1.055 15 V CA 1.546 63.850 62.300 0.007 0.000 1.049 15 V CB -0.971 30.854 31.823 0.004 0.000 0.662 15 V HN 0.063 nan 8.190 nan 0.000 0.455 16 I N -0.598 119.977 120.570 0.009 0.000 2.202 16 I HA -0.217 3.953 4.170 0.000 0.000 0.242 16 I C 2.745 178.868 176.117 0.011 0.000 1.091 16 I CA 1.470 62.776 61.300 0.010 0.000 1.368 16 I CB -0.384 37.620 38.000 0.006 0.000 1.058 16 I HN 0.208 nan 8.210 nan 0.000 0.410 17 R N 0.690 121.195 120.500 0.008 0.000 2.081 17 R HA -0.140 4.200 4.340 0.000 0.000 0.235 17 R C 2.435 178.741 176.300 0.009 0.000 1.131 17 R CA 1.516 57.620 56.100 0.007 0.000 0.960 17 R CB -0.455 29.848 30.300 0.004 0.000 0.856 17 R HN 0.364 nan 8.270 nan 0.000 0.436 18 A N 1.362 124.189 122.820 0.011 0.000 1.898 18 A HA -0.198 4.122 4.320 0.000 0.000 0.216 18 A C 2.067 179.665 177.584 0.023 0.000 1.181 18 A CA 1.439 53.485 52.037 0.014 0.000 0.620 18 A CB -0.329 18.681 19.000 0.018 0.000 0.819 18 A HN 0.213 nan 8.150 nan 0.000 0.442 19 K N -0.041 120.378 120.400 0.032 0.000 2.097 19 K HA -0.136 4.184 4.320 0.000 0.000 0.205 19 K C 1.982 178.606 176.600 0.040 0.000 1.050 19 K CA 1.543 57.859 56.287 0.049 0.000 0.938 19 K CB -0.141 32.386 32.500 0.044 0.000 0.718 19 K HN 0.449 nan 8.250 nan 0.000 0.442 20 K N 0.022 120.437 120.400 0.025 0.000 2.057 20 K HA -0.124 4.196 4.320 0.000 0.000 0.207 20 K C 2.174 178.782 176.600 0.014 0.000 1.049 20 K CA 1.317 57.615 56.287 0.019 0.000 0.931 20 K CB -0.171 32.336 32.500 0.012 0.000 0.714 20 K HN 0.179 nan 8.250 nan 0.000 0.440 21 A N 1.370 124.194 122.820 0.007 0.000 1.933 21 A HA -0.119 4.201 4.320 0.000 0.000 0.218 21 A C 2.139 179.716 177.584 -0.013 0.000 1.175 21 A CA 1.236 53.271 52.037 -0.004 0.000 0.628 21 A CB -0.546 18.448 19.000 -0.010 0.000 0.814 21 A HN 0.142 nan 8.150 nan 0.000 0.444 22 L N -0.882 120.337 121.223 -0.006 0.000 2.072 22 L HA -0.114 4.226 4.340 0.000 0.000 0.205 22 L C 2.987 179.871 176.870 0.023 0.000 1.079 22 L CA 1.009 55.833 54.840 -0.027 0.000 0.752 22 L CB -0.421 41.636 42.059 -0.002 0.000 0.906 22 L HN 0.388 nan 8.230 nan 0.000 0.436 23 A N -0.491 122.363 122.820 0.056 0.000 2.125 23 A HA -0.187 4.133 4.320 0.000 0.000 0.219 23 A C 2.052 179.656 177.584 0.034 0.000 1.156 23 A CA 1.447 53.521 52.037 0.061 0.000 0.671 23 A CB -0.329 18.702 19.000 0.052 0.000 0.794 23 A HN 0.396 nan 8.150 nan 0.000 0.459 24 E N -0.576 119.634 120.200 0.017 0.000 2.442 24 E HA 0.158 4.508 4.350 0.000 0.000 0.195 24 E C 1.411 178.012 176.600 0.001 0.000 1.030 24 E CA -0.015 56.390 56.400 0.008 0.000 0.869 24 E CB -0.050 29.651 29.700 0.003 0.000 0.857 24 E HN 0.603 nan 8.360 nan 0.000 0.505 25 L N -0.067 121.152 121.223 -0.008 0.000 2.551 25 L HA 0.072 4.412 4.340 0.000 0.000 0.228 25 L C 1.193 178.060 176.870 -0.005 0.000 1.153 25 L CA 0.209 55.038 54.840 -0.019 0.000 0.851 25 L CB -1.009 41.019 42.059 -0.052 0.000 0.959 25 L HN 0.231 nan 8.230 nan 0.000 0.451 26 G N 0.512 109.318 108.800 0.011 0.000 2.682 26 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 26 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 26 G C 0.607 175.522 174.900 0.025 0.000 1.333 26 G CA 0.057 45.168 45.100 0.018 0.000 0.904 26 G HN 0.276 nan 8.290 nan 0.000 0.569 27 E N -0.316 119.899 120.200 0.025 0.000 2.265 27 E HA -0.051 4.299 4.350 0.000 0.000 0.196 27 E C 2.764 179.377 176.600 0.022 0.000 0.996 27 E CA 1.526 57.944 56.400 0.029 0.000 0.832 27 E CB -0.548 29.166 29.700 0.023 0.000 0.756 27 E HN 0.941 nan 8.360 nan 0.000 0.491 28 A N 1.079 123.905 122.820 0.010 0.000 2.119 28 A HA 0.214 4.534 4.320 0.000 0.000 0.217 28 A C 1.360 178.938 177.584 -0.009 0.000 1.153 28 A CA 1.104 53.142 52.037 0.001 0.000 0.692 28 A CB -0.539 18.459 19.000 -0.003 0.000 0.799 28 A HN 0.294 nan 8.150 nan 0.000 0.458 29 G N -2.326 106.463 108.800 -0.018 0.000 2.804 29 G HA2 0.370 4.330 3.960 0.000 0.000 0.230 29 G HA3 0.370 4.330 3.960 0.000 0.000 0.230 29 G C 0.574 175.434 174.900 -0.067 0.000 1.386 29 G CA -0.023 45.044 45.100 -0.056 0.000 0.875 29 G HN 2.269 nan 8.290 nan 0.000 0.557 30 G N -3.387 105.355 108.800 -0.097 0.000 2.368 30 G HA2 0.602 4.562 3.960 0.000 0.000 0.269 30 G HA3 0.602 4.562 3.960 0.000 0.000 0.269 30 G C -1.361 173.476 174.900 -0.105 0.000 1.291 30 G CA 0.611 45.663 45.100 -0.080 0.000 0.903 30 G HN 1.953 nan 8.290 nan 0.000 0.483 31 V N -0.064 119.801 119.914 -0.081 0.000 2.588 31 V HA 0.696 4.816 4.120 0.000 0.000 0.304 31 V C -0.413 175.642 176.094 -0.065 0.000 1.042 31 V CA -0.699 61.556 62.300 -0.075 0.000 0.877 31 V CB 1.603 33.398 31.823 -0.046 0.000 0.996 31 V HN 0.829 nan 8.190 nan 0.000 0.425 32 V N 3.657 123.530 119.914 -0.068 0.000 2.407 32 V HA 0.559 4.679 4.120 0.000 0.000 0.291 32 V C 0.142 176.222 176.094 -0.023 0.000 1.018 32 V CA -0.415 61.858 62.300 -0.045 0.000 0.842 32 V CB 2.104 33.896 31.823 -0.051 0.000 0.996 32 V HN 1.023 nan 8.190 nan 0.000 0.426 33 T N 2.365 116.912 114.554 -0.012 0.000 2.859 33 T HA 0.818 5.168 4.350 0.000 0.000 0.281 33 T C -0.540 174.162 174.700 0.005 0.000 1.005 33 T CA -0.783 61.318 62.100 0.002 0.000 1.025 33 T CB 1.974 70.845 68.868 0.004 0.000 0.977 33 T HN 0.325 nan 8.240 nan 0.000 0.458 34 V N 3.080 123.002 119.914 0.013 0.000 2.531 34 V HA 0.413 4.533 4.120 0.000 0.000 0.301 34 V C -0.344 175.760 176.094 0.017 0.000 1.034 34 V CA -1.042 61.265 62.300 0.012 0.000 0.865 34 V CB 1.595 33.425 31.823 0.011 0.000 0.995 34 V HN 0.834 nan 8.190 nan 0.000 0.424 35 L N 5.733 126.964 121.223 0.013 0.000 2.260 35 L HA 0.719 5.059 4.340 0.000 0.000 0.289 35 L C -0.115 176.761 176.870 0.011 0.000 1.057 35 L CA -0.525 54.324 54.840 0.015 0.000 0.811 35 L CB 1.292 43.358 42.059 0.012 0.000 1.184 35 L HN 0.645 nan 8.230 nan 0.000 0.429 36 V N -0.536 119.385 119.914 0.013 0.000 3.001 36 V HA 0.555 4.675 4.120 0.000 0.000 0.314 36 V C -0.356 175.743 176.094 0.007 0.000 1.099 36 V CA -0.782 61.522 62.300 0.005 0.000 0.989 36 V CB 2.129 33.950 31.823 -0.004 0.000 1.040 36 V HN 0.754 nan 8.190 nan 0.000 0.434 37 D N 0.250 120.652 120.400 0.003 0.000 2.501 37 D HA 0.244 4.884 4.640 0.000 0.000 0.226 37 D C -0.137 176.163 176.300 0.001 0.000 1.198 37 D CA 0.044 54.047 54.000 0.005 0.000 0.830 37 D CB -0.587 40.215 40.800 0.004 0.000 1.014 37 D HN 0.933 nan 8.370 nan 0.000 0.496 38 N N -2.081 116.615 118.700 -0.006 0.000 2.636 38 N HA 0.189 4.929 4.740 0.000 0.000 0.261 38 N C -0.739 174.753 175.510 -0.030 0.000 1.195 38 N CA -0.772 52.270 53.050 -0.013 0.000 0.902 38 N CB 1.130 39.610 38.487 -0.013 0.000 1.627 38 N HN -0.291 nan 8.380 nan 0.000 0.491 39 D N 0.169 120.548 120.400 -0.036 0.000 2.178 39 D HA -0.001 4.639 4.640 0.000 0.000 0.201 39 D C 1.364 177.612 176.300 -0.087 0.000 0.980 39 D CA 1.019 54.977 54.000 -0.071 0.000 0.842 39 D CB 0.101 40.869 40.800 -0.054 0.000 0.948 39 D HN 0.515 nan 8.370 nan 0.000 0.472 40 I N 0.386 120.923 120.570 -0.056 0.000 2.226 40 I HA -0.210 3.960 4.170 0.000 0.000 0.245 40 I C 2.195 178.279 176.117 -0.055 0.000 1.100 40 I CA 1.132 62.402 61.300 -0.050 0.000 1.374 40 I CB -0.930 37.051 38.000 -0.032 0.000 1.057 40 I HN -0.033 nan 8.210 nan 0.000 0.413 41 S N 0.459 116.130 115.700 -0.048 0.000 2.368 41 S HA -0.161 4.309 4.470 0.000 0.000 0.225 41 S C 2.121 176.684 174.600 -0.062 0.000 1.030 41 S CA 0.932 59.106 58.200 -0.042 0.000 0.999 41 S CB -0.257 62.926 63.200 -0.028 0.000 0.844 41 S HN 0.349 nan 8.310 nan 0.000 0.459 42 R N 1.517 121.959 120.500 -0.097 0.000 2.083 42 R HA -0.125 4.215 4.340 0.000 0.000 0.237 42 R C 2.100 178.296 176.300 -0.173 0.000 1.137 42 R CA 1.760 57.765 56.100 -0.158 0.000 0.951 42 R CB -0.641 29.495 30.300 -0.273 0.000 0.851 42 R HN 0.534 nan 8.270 nan 0.000 0.434 43 Q N -0.015 119.687 119.800 -0.164 0.000 2.096 43 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 43 Q C 1.943 177.899 176.000 -0.073 0.000 0.982 43 Q CA 1.678 57.405 55.803 -0.126 0.000 0.850 43 Q CB -0.199 28.481 28.738 -0.097 0.000 0.901 43 Q HN 0.370 nan 8.270 nan 0.000 0.422 44 N N 0.705 119.371 118.700 -0.057 0.000 2.120 44 N HA -0.117 4.623 4.740 0.000 0.000 0.188 44 N C 1.823 177.320 175.510 -0.022 0.000 1.024 44 N CA 0.990 54.021 53.050 -0.033 0.000 0.852 44 N CB -0.255 38.217 38.487 -0.025 0.000 1.003 44 N HN 0.199 nan 8.380 nan 0.000 0.424 45 L N 1.200 122.406 121.223 -0.027 0.000 2.046 45 L HA -0.177 4.163 4.340 0.000 0.000 0.208 45 L C 2.394 179.267 176.870 0.005 0.000 1.077 45 L CA 1.210 56.046 54.840 -0.006 0.000 0.747 45 L CB -0.333 41.721 42.059 -0.008 0.000 0.896 45 L HN 0.219 nan 8.230 nan 0.000 0.432 46 Q N -0.221 119.570 119.800 -0.016 0.000 2.123 46 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 46 Q C 0.742 176.748 176.000 0.010 0.000 0.966 46 Q CA 0.777 56.584 55.803 0.006 0.000 0.845 46 Q CB 0.069 28.799 28.738 -0.013 0.000 0.907 46 Q HN 0.459 nan 8.270 nan 0.000 0.439 50 E N 1.257 121.471 120.200 0.024 0.000 2.051 50 E HA 0.159 4.509 4.350 0.000 0.000 0.192 50 E C 1.448 178.020 176.600 -0.046 0.000 0.991 50 E CA 0.864 57.262 56.400 -0.004 0.000 0.799 50 E CB -0.820 28.882 29.700 0.004 0.000 0.748 50 E HN 0.689 nan 8.360 nan 0.000 0.449 54 Y N 0.786 121.091 120.300 0.008 0.000 2.487 54 Y HA 0.654 5.204 4.550 0.000 0.000 0.337 54 Y C 0.394 176.302 175.900 0.013 0.000 1.076 54 Y CA -1.550 56.556 58.100 0.010 0.000 1.115 54 Y CB 1.356 39.821 38.460 0.010 0.000 1.235 54 Y HN 0.027 nan 8.280 nan 0.000 0.468 55 Q N 1.408 121.326 119.800 0.196 0.000 2.306 55 Q HA 0.528 4.868 4.340 0.000 0.000 0.241 55 Q C -0.306 175.754 176.000 0.100 0.000 0.948 55 Q CA -0.301 55.568 55.803 0.111 0.000 0.886 55 Q CB 1.786 30.569 28.738 0.075 0.000 1.227 55 Q HN 0.795 nan 8.270 nan 0.000 0.457 56 S N 0.651 116.402 115.700 0.086 0.000 2.596 56 S HA 0.748 5.218 4.470 0.000 0.000 0.270 56 S C -0.934 173.723 174.600 0.094 0.000 1.155 56 S CA -0.816 57.434 58.200 0.085 0.000 0.827 56 S CB 2.646 65.903 63.200 0.096 0.000 1.130 56 S HN 0.404 nan 8.310 nan 0.000 0.467 57 E N 0.060 120.323 120.200 0.105 0.000 2.449 57 E HA 0.573 4.923 4.350 0.000 0.000 0.278 57 E C -1.791 174.924 176.600 0.191 0.000 0.992 57 E CA -0.471 55.995 56.400 0.111 0.000 0.807 57 E CB 2.082 31.795 29.700 0.022 0.000 1.350 57 E HN 0.846 nan 8.360 nan 0.000 0.462 58 Y N -0.915 119.389 120.300 0.007 0.000 2.571 58 Y HA 0.780 5.330 4.550 -0.000 0.000 0.341 58 Y C -1.788 174.114 175.900 0.004 0.000 1.076 58 Y CA -1.282 56.821 58.100 0.005 0.000 1.029 58 Y CB 1.173 39.637 38.460 0.006 0.000 1.308 58 Y HN 0.362 nan 8.280 nan 0.000 0.461 59 L N 2.243 123.496 121.223 0.050 0.000 2.436 59 L HA 0.557 4.897 4.340 0.000 0.000 0.268 59 L C -1.332 175.578 176.870 0.067 0.000 0.974 59 L CA -0.530 54.288 54.840 -0.037 0.000 0.826 59 L CB 2.442 44.478 42.059 -0.038 0.000 1.291 59 L HN 0.819 nan 8.230 nan 0.000 0.406 60 E N 4.384 124.617 120.200 0.054 0.000 2.044 60 E HA 0.280 4.630 4.350 0.000 0.000 0.282 60 E C -0.704 175.917 176.600 0.035 0.000 1.031 60 E CA -0.277 56.168 56.400 0.075 0.000 0.824 60 E CB 0.843 30.596 29.700 0.088 0.000 1.076 60 E HN 0.481 nan 8.360 nan 0.000 0.395 61 K N 1.499 121.919 120.400 0.033 0.000 2.646 61 K HA 0.236 4.556 4.320 0.000 0.000 0.270 61 K C -0.204 176.407 176.600 0.017 0.000 1.026 61 K CA -0.882 55.417 56.287 0.019 0.000 1.043 61 K CB 0.472 32.982 32.500 0.018 0.000 1.383 61 K HN 0.283 nan 8.250 nan 0.000 0.513 62 D N 1.157 121.565 120.400 0.012 0.000 2.345 62 D HA 0.036 4.676 4.640 0.000 0.000 0.247 62 D C 0.113 176.420 176.300 0.011 0.000 1.108 62 D CA 0.574 54.581 54.000 0.010 0.000 0.894 62 D CB 0.514 41.318 40.800 0.007 0.000 1.203 62 D HN 0.553 nan 8.370 nan 0.000 0.430 63 N N 1.001 119.707 118.700 0.010 0.000 2.815 63 N HA -0.197 4.543 4.740 0.000 0.000 0.249 63 N C 0.789 176.306 175.510 0.012 0.000 1.114 63 N CA 1.766 54.822 53.050 0.010 0.000 0.717 63 N CB -1.155 37.337 38.487 0.008 0.000 1.074 63 N HN 0.718 nan 8.380 nan 0.000 0.555 64 G N -2.475 106.334 108.800 0.015 0.000 2.189 64 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 64 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 64 G C 0.154 175.067 174.900 0.022 0.000 0.975 64 G CA 0.391 45.502 45.100 0.018 0.000 0.644 64 G HN 0.880 nan 8.290 nan 0.000 0.537 65 V N 1.614 121.540 119.914 0.021 0.000 2.521 65 V HA 0.391 4.511 4.120 0.000 0.000 0.286 65 V C 0.951 177.068 176.094 0.037 0.000 1.034 65 V CA 0.176 62.490 62.300 0.024 0.000 1.045 65 V CB 1.163 32.998 31.823 0.020 0.000 0.974 65 V HN 0.317 nan 8.190 nan 0.000 0.480 66 I N 4.709 125.305 120.570 0.042 0.000 2.336 66 I HA 0.394 4.564 4.170 0.000 0.000 0.292 66 I C 0.200 176.356 176.117 0.065 0.000 0.991 66 I CA -0.203 61.139 61.300 0.070 0.000 1.227 66 I CB 1.415 39.455 38.000 0.068 0.000 1.366 66 I HN 0.631 nan 8.210 nan 0.000 0.466 67 E N 6.124 126.373 120.200 0.081 0.000 2.133 67 E HA 0.477 4.827 4.350 0.000 0.000 0.274 67 E C -1.490 175.169 176.600 0.099 0.000 0.930 67 E CA -0.616 55.824 56.400 0.066 0.000 0.770 67 E CB 1.500 31.226 29.700 0.043 0.000 1.104 67 E HN 0.360 nan 8.360 nan 0.000 0.403 68 V N 4.308 124.270 119.914 0.080 0.000 2.384 68 V HA 0.317 4.437 4.120 0.000 0.000 0.287 68 V C -0.154 175.977 176.094 0.061 0.000 1.020 68 V CA -0.662 61.696 62.300 0.097 0.000 0.850 68 V CB 1.704 33.563 31.823 0.061 0.000 0.987 68 V HN 0.724 nan 8.190 nan 0.000 0.436 69 T N 6.676 121.268 114.554 0.063 0.000 2.771 69 T HA 0.672 5.022 4.350 0.000 0.000 0.281 69 T C -0.265 174.452 174.700 0.029 0.000 0.982 69 T CA -0.115 62.005 62.100 0.032 0.000 0.978 69 T CB 0.792 69.673 68.868 0.023 0.000 0.930 69 T HN 0.401 nan 8.240 nan 0.000 0.447 70 I N 3.018 123.590 120.570 0.003 0.000 2.433 70 I HA 0.501 4.671 4.170 0.000 0.000 0.292 70 I C -0.552 175.522 176.117 -0.072 0.000 1.001 70 I CA -1.161 60.134 61.300 -0.008 0.000 1.119 70 I CB 1.961 39.960 38.000 -0.002 0.000 1.289 70 I HN 0.244 nan 8.210 nan 0.000 0.438 71 V N 5.097 124.970 119.914 -0.067 0.000 2.459 71 V HA 0.506 4.626 4.120 0.000 0.000 0.295 71 V C 0.649 176.617 176.094 -0.210 0.000 1.029 71 V CA -0.166 62.069 62.300 -0.108 0.000 0.874 71 V CB 1.508 33.311 31.823 -0.033 0.000 0.985 71 V HN 0.968 nan 8.190 nan 0.000 0.438 72 A N 3.032 125.662 122.820 -0.317 0.000 2.055 72 A HA 0.633 4.953 4.320 0.000 0.000 0.205 72 A C 1.480 179.006 177.584 -0.096 0.000 1.235 72 A CA 0.902 52.695 52.037 -0.407 0.000 0.822 72 A CB 0.504 19.149 19.000 -0.592 0.000 0.903 72 A HN 1.324 nan 8.150 nan 0.000 0.473 73 G N -0.950 107.801 108.800 -0.081 0.000 4.616 73 G HA2 0.134 4.094 3.960 0.000 0.000 0.214 73 G HA3 0.134 4.094 3.960 0.000 0.000 0.214 73 G C 0.112 174.997 174.900 -0.025 0.000 0.653 73 G CA 0.359 45.443 45.100 -0.027 0.000 0.816 73 G HN 0.364 nan 8.290 nan 0.000 0.601 74 E N 0.000 120.177 120.200 -0.038 0.000 2.725 74 E HA 0.000 4.350 4.350 0.000 0.000 0.291 74 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 74 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 74 E HN 0.000 nan 8.360 nan 0.000 0.440