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 2xmv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIQLTVPTIA CEACAEAVTK AVQNEDAQAT VQVDLTSKKV TITSALGEEQ DATA SEQUENCE LRTAIASAGY EVE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 I N 0.009 120.577 120.570 -0.004 0.000 3.108 3 I HA 0.874 5.044 4.170 0.001 0.000 0.312 3 I C -0.919 175.196 176.117 -0.004 0.000 1.095 3 I CA -1.170 60.129 61.300 -0.003 0.000 1.000 3 I CB 2.497 40.496 38.000 -0.002 0.000 1.229 3 I HN 0.544 nan 8.210 nan 0.000 0.454 4 Q N 2.604 122.402 119.800 -0.003 0.000 2.321 4 Q HA 0.689 5.029 4.340 0.001 0.000 0.270 4 Q C -1.965 174.033 176.000 -0.003 0.000 1.032 4 Q CA -0.660 55.141 55.803 -0.004 0.000 0.784 4 Q CB 2.241 30.977 28.738 -0.004 0.000 1.264 4 Q HN 0.703 nan 8.270 nan 0.000 0.448 5 L N 2.123 123.343 121.223 -0.004 0.000 2.362 5 L HA 0.588 4.929 4.340 0.001 0.000 0.271 5 L C -0.375 176.494 176.870 -0.001 0.000 1.002 5 L CA -0.896 53.944 54.840 -0.001 0.000 0.818 5 L CB 2.334 44.394 42.059 0.000 0.000 1.298 5 L HN 0.552 nan 8.230 nan 0.000 0.420 6 T N 2.034 116.590 114.554 0.004 0.000 2.771 6 T HA 0.411 4.762 4.350 0.001 0.000 0.291 6 T C -0.098 174.610 174.700 0.013 0.000 0.954 6 T CA -0.270 61.834 62.100 0.006 0.000 1.045 6 T CB 1.261 70.133 68.868 0.007 0.000 0.917 6 T HN 0.263 nan 8.240 nan 0.000 0.484 7 V N 7.361 127.283 119.914 0.013 0.000 2.315 7 V HA 0.228 4.348 4.120 0.001 0.000 0.265 7 V C -1.884 174.236 176.094 0.044 0.000 1.019 7 V CA -1.474 60.845 62.300 0.031 0.000 0.824 7 V CB 1.100 32.928 31.823 0.010 0.000 1.072 7 V HN 0.622 nan 8.190 nan 0.000 0.448 8 P HA -0.082 nan 4.420 nan 0.000 0.220 8 P C 1.567 178.906 177.300 0.065 0.000 1.148 8 P CA 1.203 64.329 63.100 0.044 0.000 0.803 8 P CB 0.096 31.816 31.700 0.034 0.000 0.782 9 T N -3.738 110.883 114.554 0.110 0.000 3.219 9 T HA 0.141 4.491 4.350 0.001 0.000 0.249 9 T C 0.702 175.542 174.700 0.233 0.000 1.099 9 T CA -0.133 62.056 62.100 0.149 0.000 0.988 9 T CB -1.110 67.836 68.868 0.131 0.000 0.999 9 T HN -0.012 nan 8.240 nan 0.000 0.550 10 I N 2.080 122.735 120.570 0.141 0.000 2.471 10 I HA 0.229 4.400 4.170 0.001 0.000 0.294 10 I C 1.456 177.602 176.117 0.047 0.000 1.123 10 I CA -0.407 60.915 61.300 0.037 0.000 1.336 10 I CB 0.464 38.410 38.000 -0.090 0.000 1.430 10 I HN 0.305 nan 8.210 nan 0.000 0.533 11 A N 6.194 129.060 122.820 0.077 0.000 2.115 11 A HA 0.176 4.496 4.320 0.001 0.000 0.211 11 A C 0.738 178.340 177.584 0.029 0.000 1.169 11 A CA 0.487 52.556 52.037 0.052 0.000 0.787 11 A CB 0.015 19.052 19.000 0.062 0.000 0.858 11 A HN 0.816 nan 8.150 nan 0.000 0.474 12 C N -3.905 115.408 119.300 0.023 0.000 3.314 12 C HA 0.703 5.164 4.460 0.001 0.000 0.344 12 C C 1.065 176.053 174.990 -0.004 0.000 1.461 12 C CA 0.099 59.123 59.018 0.011 0.000 1.249 12 C CB 0.894 28.646 27.740 0.020 0.000 1.632 12 C HN 0.285 nan 8.230 nan 0.000 0.452 13 E N 1.166 121.363 120.200 -0.005 0.000 2.118 13 E HA -0.044 4.307 4.350 0.001 0.000 0.195 13 E C 2.034 178.626 176.600 -0.013 0.000 0.992 13 E CA 2.516 58.907 56.400 -0.013 0.000 0.804 13 E CB -0.431 29.264 29.700 -0.009 0.000 0.741 13 E HN 0.893 nan 8.360 nan 0.000 0.458 14 A N -0.281 122.541 122.820 0.003 0.000 1.933 14 A HA -0.203 4.117 4.320 0.001 0.000 0.218 14 A C 2.556 180.148 177.584 0.015 0.000 1.175 14 A CA 1.507 53.553 52.037 0.015 0.000 0.628 14 A CB -0.970 18.048 19.000 0.031 0.000 0.814 14 A HN 0.498 nan 8.150 nan 0.000 0.444 15 C N -1.140 118.167 119.300 0.012 0.000 2.446 15 C HA 0.099 4.560 4.460 0.001 0.000 0.277 15 C C 3.318 178.168 174.990 -0.233 0.000 1.275 15 C CA 0.633 59.616 59.018 -0.059 0.000 1.727 15 C CB -1.335 26.404 27.740 -0.002 0.000 2.010 15 C HN 0.713 nan 8.230 nan 0.000 0.486 16 A N 0.519 123.253 122.820 -0.144 0.000 1.883 16 A HA -0.246 4.075 4.320 0.001 0.000 0.217 16 A C 2.001 179.516 177.584 -0.116 0.000 1.186 16 A CA 2.303 54.257 52.037 -0.137 0.000 0.624 16 A CB -0.597 18.356 19.000 -0.079 0.000 0.822 16 A HN 0.571 nan 8.150 nan 0.000 0.444 17 E N -0.186 119.970 120.200 -0.073 0.000 2.106 17 E HA 0.008 4.358 4.350 0.001 0.000 0.192 17 E C 2.098 178.671 176.600 -0.046 0.000 0.984 17 E CA 1.311 57.683 56.400 -0.046 0.000 0.806 17 E CB -0.434 29.253 29.700 -0.021 0.000 0.750 17 E HN 0.491 nan 8.360 nan 0.000 0.458 18 A N -0.080 122.711 122.820 -0.048 0.000 1.908 18 A HA -0.169 4.152 4.320 0.001 0.000 0.218 18 A C 2.465 180.014 177.584 -0.058 0.000 1.181 18 A CA 1.723 53.754 52.037 -0.011 0.000 0.627 18 A CB -0.787 18.264 19.000 0.086 0.000 0.818 18 A HN 0.196 nan 8.150 nan 0.000 0.445 19 V N -0.409 119.389 119.914 -0.193 0.000 2.307 19 V HA -0.209 3.912 4.120 0.001 0.000 0.245 19 V C 2.754 178.794 176.094 -0.090 0.000 1.045 19 V CA 2.432 64.621 62.300 -0.185 0.000 1.024 19 V CB -1.216 30.427 31.823 -0.300 0.000 0.651 19 V HN 0.614 nan 8.190 nan 0.000 0.449 20 T N -0.315 114.189 114.554 -0.083 0.000 2.684 20 T HA -0.241 4.110 4.350 0.001 0.000 0.267 20 T C 1.936 176.618 174.700 -0.029 0.000 1.036 20 T CA 1.641 63.711 62.100 -0.050 0.000 1.148 20 T CB -0.232 68.609 68.868 -0.045 0.000 0.863 20 T HN 0.450 nan 8.240 nan 0.000 0.436 21 K N 0.932 121.319 120.400 -0.022 0.000 2.097 21 K HA 0.063 4.383 4.320 0.001 0.000 0.206 21 K C 2.666 179.266 176.600 -0.000 0.000 1.049 21 K CA 1.056 57.339 56.287 -0.007 0.000 0.933 21 K CB -0.256 32.244 32.500 0.001 0.000 0.717 21 K HN 0.284 nan 8.250 nan 0.000 0.442 22 A N 0.906 123.728 122.820 0.002 0.000 1.902 22 A HA -0.124 4.197 4.320 0.001 0.000 0.217 22 A C 2.333 179.921 177.584 0.006 0.000 1.181 22 A CA 1.433 53.478 52.037 0.014 0.000 0.623 22 A CB -0.538 18.480 19.000 0.029 0.000 0.818 22 A HN 0.070 nan 8.150 nan 0.000 0.443 23 V N -0.262 119.649 119.914 -0.004 0.000 2.323 23 V HA -0.250 3.871 4.120 0.001 0.000 0.244 23 V C 2.565 178.657 176.094 -0.004 0.000 1.041 23 V CA 2.022 64.319 62.300 -0.004 0.000 1.025 23 V CB -0.857 30.959 31.823 -0.011 0.000 0.656 23 V HN 0.620 nan 8.190 nan 0.000 0.451 24 Q N 0.015 119.811 119.800 -0.006 0.000 2.170 24 Q HA -0.182 4.159 4.340 0.001 0.000 0.203 24 Q C 2.045 178.044 176.000 -0.001 0.000 0.976 24 Q CA 1.314 57.114 55.803 -0.005 0.000 0.858 24 Q CB -0.240 28.494 28.738 -0.007 0.000 0.907 24 Q HN 0.597 nan 8.270 nan 0.000 0.433 25 N N 0.462 119.162 118.700 0.001 0.000 2.364 25 N HA -0.126 4.615 4.740 0.001 0.000 0.183 25 N C 1.221 176.733 175.510 0.004 0.000 1.022 25 N CA 0.913 53.965 53.050 0.003 0.000 0.883 25 N CB 0.083 38.574 38.487 0.006 0.000 0.965 25 N HN 0.231 nan 8.380 nan 0.000 0.438 26 E N -0.187 120.015 120.200 0.003 0.000 2.340 26 E HA 0.026 4.377 4.350 0.001 0.000 0.194 26 E C -0.353 176.248 176.600 0.002 0.000 0.996 26 E CA 0.449 56.851 56.400 0.004 0.000 0.869 26 E CB 0.302 30.005 29.700 0.005 0.000 0.835 26 E HN 0.216 nan 8.360 nan 0.000 0.493 27 D N -0.906 119.494 120.400 0.000 0.000 2.452 27 D HA 0.275 4.916 4.640 0.001 0.000 0.226 27 D C 0.191 176.490 176.300 -0.001 0.000 1.366 27 D CA -0.132 53.868 54.000 -0.000 0.000 0.986 27 D CB 1.029 41.828 40.800 -0.001 0.000 1.420 27 D HN -0.114 nan 8.370 nan 0.000 0.583 28 A N 3.213 126.033 122.820 -0.001 0.000 2.070 28 A HA -0.142 4.179 4.320 0.001 0.000 0.220 28 A C 1.605 179.187 177.584 -0.002 0.000 1.159 28 A CA 1.099 53.135 52.037 -0.002 0.000 0.656 28 A CB -0.082 18.918 19.000 -0.001 0.000 0.800 28 A HN 0.534 nan 8.150 nan 0.000 0.453 29 Q N -0.323 119.476 119.800 -0.002 0.000 2.451 29 Q HA 0.239 4.580 4.340 0.001 0.000 0.206 29 Q C 0.816 176.813 176.000 -0.004 0.000 0.947 29 Q CA 0.675 56.476 55.803 -0.003 0.000 0.937 29 Q CB -0.516 28.221 28.738 -0.002 0.000 1.025 29 Q HN 0.603 nan 8.270 nan 0.000 0.511 30 A N 1.289 124.106 122.820 -0.004 0.000 2.440 30 A HA 0.316 4.637 4.320 0.001 0.000 0.251 30 A C 0.013 177.593 177.584 -0.007 0.000 1.089 30 A CA 0.006 52.039 52.037 -0.006 0.000 0.779 30 A CB 0.344 19.340 19.000 -0.006 0.000 1.022 30 A HN 0.043 nan 8.150 nan 0.000 0.492 31 T N 2.148 116.697 114.554 -0.008 0.000 2.767 31 T HA 0.499 4.849 4.350 0.001 0.000 0.288 31 T C -0.372 174.320 174.700 -0.012 0.000 0.963 31 T CA -0.213 61.881 62.100 -0.010 0.000 1.019 31 T CB 0.859 69.722 68.868 -0.008 0.000 0.923 31 T HN 0.433 nan 8.240 nan 0.000 0.468 32 V N 2.902 122.806 119.914 -0.016 0.000 2.483 32 V HA 0.752 4.872 4.120 0.001 0.000 0.297 32 V C 0.087 176.167 176.094 -0.022 0.000 1.027 32 V CA -0.835 61.453 62.300 -0.021 0.000 0.855 32 V CB 1.107 32.915 31.823 -0.026 0.000 0.995 32 V HN 1.034 nan 8.190 nan 0.000 0.424 33 Q N 3.262 123.049 119.800 -0.022 0.000 2.331 33 Q HA 0.767 5.108 4.340 0.001 0.000 0.267 33 Q C -1.074 174.910 176.000 -0.027 0.000 1.006 33 Q CA -0.605 55.184 55.803 -0.022 0.000 0.818 33 Q CB 2.144 30.872 28.738 -0.016 0.000 1.276 33 Q HN 0.693 nan 8.270 nan 0.000 0.450 34 V N 2.951 122.846 119.914 -0.032 0.000 2.357 34 V HA 0.328 4.449 4.120 0.001 0.000 0.284 34 V C -0.518 175.558 176.094 -0.029 0.000 1.018 34 V CA -0.807 61.470 62.300 -0.038 0.000 0.841 34 V CB 1.769 33.559 31.823 -0.055 0.000 0.991 34 V HN 0.995 nan 8.190 nan 0.000 0.437 35 D N 4.624 125.010 120.400 -0.024 0.000 2.396 35 D HA 0.254 4.894 4.640 0.001 0.000 0.225 35 D C 0.927 177.216 176.300 -0.018 0.000 1.121 35 D CA -0.295 53.695 54.000 -0.018 0.000 0.853 35 D CB 1.595 42.388 40.800 -0.013 0.000 1.043 35 D HN 0.455 nan 8.370 nan 0.000 0.500 36 L N 2.983 124.196 121.223 -0.017 0.000 2.275 36 L HA -0.157 4.184 4.340 0.001 0.000 0.215 36 L C 2.638 179.504 176.870 -0.007 0.000 1.119 36 L CA 1.210 56.042 54.840 -0.014 0.000 0.790 36 L CB -0.452 41.599 42.059 -0.012 0.000 0.919 36 L HN 0.504 nan 8.230 nan 0.000 0.443 37 T N -2.845 111.705 114.554 -0.006 0.000 2.614 37 T HA -0.190 4.160 4.350 0.001 0.000 0.263 37 T C 1.956 176.655 174.700 -0.002 0.000 1.055 37 T CA 1.529 63.628 62.100 -0.003 0.000 1.162 37 T CB -0.656 68.210 68.868 -0.003 0.000 0.863 37 T HN 0.395 nan 8.240 nan 0.000 0.414 38 S N 0.824 116.522 115.700 -0.003 0.000 2.562 38 S HA 0.165 4.636 4.470 0.001 0.000 0.221 38 S C 0.821 175.420 174.600 -0.002 0.000 0.975 38 S CA 0.167 58.365 58.200 -0.002 0.000 0.918 38 S CB -0.401 62.798 63.200 -0.003 0.000 0.772 38 S HN 0.538 nan 8.310 nan 0.000 0.531 39 K N 0.193 120.590 120.400 -0.005 0.000 3.209 39 K HA -0.144 4.176 4.320 0.001 0.000 0.289 39 K C -0.730 175.864 176.600 -0.009 0.000 1.191 39 K CA 0.942 57.225 56.287 -0.006 0.000 0.851 39 K CB -2.212 30.290 32.500 0.004 0.000 1.242 39 K HN 0.590 nan 8.250 nan 0.000 0.480 40 K N 0.986 121.379 120.400 -0.011 0.000 2.234 40 K HA 0.383 4.704 4.320 0.001 0.000 0.282 40 K C 0.133 176.722 176.600 -0.019 0.000 1.039 40 K CA -0.463 55.817 56.287 -0.011 0.000 0.928 40 K CB 1.510 34.005 32.500 -0.008 0.000 1.039 40 K HN -0.149 nan 8.250 nan 0.000 0.470 41 V N 3.177 123.079 119.914 -0.020 0.000 2.357 41 V HA 0.180 4.301 4.120 0.001 0.000 0.284 41 V C -0.257 175.826 176.094 -0.018 0.000 1.018 41 V CA -0.716 61.568 62.300 -0.026 0.000 0.841 41 V CB 1.594 33.396 31.823 -0.035 0.000 0.991 41 V HN 0.750 nan 8.190 nan 0.000 0.437 42 T N 6.897 121.440 114.554 -0.018 0.000 2.758 42 T HA 0.698 5.048 4.350 0.001 0.000 0.285 42 T C -0.284 174.408 174.700 -0.014 0.000 0.981 42 T CA -0.077 62.016 62.100 -0.013 0.000 0.965 42 T CB 0.714 69.575 68.868 -0.011 0.000 0.927 42 T HN 0.395 nan 8.240 nan 0.000 0.448 43 I N 2.492 123.055 120.570 -0.011 0.000 2.498 43 I HA 0.368 4.538 4.170 0.001 0.000 0.290 43 I C -0.085 176.028 176.117 -0.008 0.000 1.032 43 I CA -0.752 60.542 61.300 -0.010 0.000 1.073 43 I CB 2.340 40.334 38.000 -0.010 0.000 1.251 43 I HN 0.467 nan 8.210 nan 0.000 0.426 44 T N 3.891 118.441 114.554 -0.007 0.000 2.809 44 T HA 0.510 4.861 4.350 0.001 0.000 0.296 44 T C -0.529 174.168 174.700 -0.005 0.000 1.015 44 T CA -0.525 61.572 62.100 -0.005 0.000 0.954 44 T CB 1.009 69.874 68.868 -0.005 0.000 0.950 44 T HN 0.618 nan 8.240 nan 0.000 0.450 45 S N 1.394 117.092 115.700 -0.004 0.000 2.547 45 S HA 0.631 5.102 4.470 0.001 0.000 0.270 45 S C 0.869 175.468 174.600 -0.002 0.000 1.150 45 S CA -0.159 58.039 58.200 -0.003 0.000 0.850 45 S CB 1.052 64.250 63.200 -0.003 0.000 1.118 45 S HN 0.651 nan 8.310 nan 0.000 0.461 46 A N 2.600 125.419 122.820 -0.001 0.000 2.168 46 A HA 0.305 4.626 4.320 0.001 0.000 0.215 46 A C 0.796 178.380 177.584 -0.000 0.000 1.152 46 A CA 0.439 52.476 52.037 -0.001 0.000 0.716 46 A CB -0.754 18.246 19.000 -0.000 0.000 0.794 46 A HN 0.730 nan 8.150 nan 0.000 0.465 47 L N 0.131 121.354 121.223 -0.000 0.000 2.456 47 L HA 0.320 4.661 4.340 0.001 0.000 0.272 47 L C 1.264 178.134 176.870 0.001 0.000 1.189 47 L CA -0.309 54.532 54.840 0.001 0.000 0.846 47 L CB 0.401 42.461 42.059 0.001 0.000 1.111 47 L HN 0.314 nan 8.230 nan 0.000 0.475 48 G N 0.729 109.530 108.800 0.002 0.000 2.599 48 G HA2 0.077 4.037 3.960 0.001 0.000 0.264 48 G HA3 0.077 4.037 3.960 0.001 0.000 0.264 48 G C 0.600 175.502 174.900 0.003 0.000 1.200 48 G CA -0.360 44.742 45.100 0.002 0.000 0.896 48 G HN 0.867 nan 8.290 nan 0.000 0.536 49 E N -0.566 119.635 120.200 0.003 0.000 2.110 49 E HA -0.171 4.180 4.350 0.001 0.000 0.193 49 E C 1.980 178.583 176.600 0.005 0.000 0.988 49 E CA 1.368 57.770 56.400 0.004 0.000 0.804 49 E CB 0.057 29.759 29.700 0.003 0.000 0.745 49 E HN 0.527 nan 8.360 nan 0.000 0.458 50 E N 0.680 120.883 120.200 0.005 0.000 2.106 50 E HA -0.187 4.163 4.350 0.001 0.000 0.192 50 E C 1.985 178.589 176.600 0.008 0.000 0.984 50 E CA 1.384 57.788 56.400 0.007 0.000 0.806 50 E CB -0.013 29.690 29.700 0.006 0.000 0.750 50 E HN 0.340 nan 8.360 nan 0.000 0.458 51 Q N -0.358 119.446 119.800 0.006 0.000 2.084 51 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 51 Q C 2.314 178.319 176.000 0.008 0.000 0.978 51 Q CA 1.461 57.268 55.803 0.007 0.000 0.844 51 Q CB -0.145 28.596 28.738 0.005 0.000 0.898 51 Q HN 0.324 nan 8.270 nan 0.000 0.426 52 L N -0.067 121.160 121.223 0.007 0.000 2.027 52 L HA -0.175 4.165 4.340 0.001 0.000 0.206 52 L C 2.505 179.382 176.870 0.013 0.000 1.074 52 L CA 1.161 56.005 54.840 0.007 0.000 0.745 52 L CB -0.331 41.730 42.059 0.004 0.000 0.898 52 L HN 0.140 nan 8.230 nan 0.000 0.433 53 R N -0.720 119.788 120.500 0.013 0.000 2.096 53 R HA -0.136 4.204 4.340 0.001 0.000 0.235 53 R C 2.306 178.620 176.300 0.023 0.000 1.127 53 R CA 1.872 57.983 56.100 0.018 0.000 0.968 53 R CB -0.515 29.794 30.300 0.015 0.000 0.861 53 R HN 0.323 nan 8.270 nan 0.000 0.440 54 T N 0.500 115.065 114.554 0.018 0.000 2.737 54 T HA -0.096 4.255 4.350 0.001 0.000 0.265 54 T C 1.869 176.584 174.700 0.024 0.000 1.038 54 T CA 1.376 63.487 62.100 0.019 0.000 1.144 54 T CB -0.169 68.707 68.868 0.013 0.000 0.866 54 T HN 0.375 nan 8.240 nan 0.000 0.434 55 A N 0.823 123.656 122.820 0.023 0.000 1.930 55 A HA 0.045 4.366 4.320 0.001 0.000 0.217 55 A C 2.232 179.841 177.584 0.042 0.000 1.175 55 A CA 1.044 53.097 52.037 0.027 0.000 0.627 55 A CB -0.657 18.354 19.000 0.018 0.000 0.815 55 A HN 0.526 nan 8.150 nan 0.000 0.443 56 I N -0.386 120.211 120.570 0.046 0.000 2.286 56 I HA -0.200 3.971 4.170 0.001 0.000 0.245 56 I C 2.937 179.126 176.117 0.120 0.000 1.104 56 I CA 0.893 62.238 61.300 0.076 0.000 1.397 56 I CB -0.308 37.724 38.000 0.053 0.000 1.072 56 I HN 0.325 nan 8.210 nan 0.000 0.417 57 A N 0.856 123.723 122.820 0.078 0.000 1.908 57 A HA -0.256 4.065 4.320 0.001 0.000 0.218 57 A C 2.512 180.124 177.584 0.046 0.000 1.181 57 A CA 2.258 54.331 52.037 0.060 0.000 0.627 57 A CB -0.954 18.066 19.000 0.035 0.000 0.818 57 A HN 0.522 nan 8.150 nan 0.000 0.445 58 S N 0.073 115.799 115.700 0.043 0.000 2.400 58 S HA 0.015 4.485 4.470 0.001 0.000 0.232 58 S C 1.835 176.462 174.600 0.046 0.000 1.025 58 S CA 1.414 59.634 58.200 0.033 0.000 0.993 58 S CB -0.512 62.706 63.200 0.030 0.000 0.808 58 S HN 0.985 nan 8.310 nan 0.000 0.478 59 A N 0.335 123.209 122.820 0.090 0.000 2.218 59 A HA 0.571 4.892 4.320 0.001 0.000 0.209 59 A C 1.681 179.349 177.584 0.139 0.000 1.168 59 A CA 0.614 52.736 52.037 0.141 0.000 0.804 59 A CB -0.787 18.327 19.000 0.191 0.000 0.834 59 A HN 1.605 nan 8.150 nan 0.000 0.482 60 G N -2.604 106.213 108.800 0.027 0.000 2.159 60 G HA2 -0.168 3.792 3.960 0.001 0.000 0.170 60 G HA3 -0.168 3.792 3.960 0.001 0.000 0.170 60 G C -0.314 174.310 174.900 -0.460 0.000 1.007 60 G CA -0.088 44.873 45.100 -0.231 0.000 0.672 60 G HN 0.408 nan 8.290 nan 0.000 0.507 61 Y N 1.113 121.413 120.300 -0.000 0.000 2.326 61 Y HA 0.575 5.125 4.550 -0.000 0.000 0.329 61 Y C 0.250 176.150 175.900 -0.000 0.000 0.973 61 Y CA -1.151 56.949 58.100 -0.000 0.000 1.162 61 Y CB 1.310 39.770 38.460 -0.000 0.000 1.147 61 Y HN -0.012 nan 8.280 nan 0.000 0.456 62 E N 2.436 122.696 120.200 0.100 0.000 2.366 62 E HA 0.286 4.637 4.350 0.001 0.000 0.266 62 E C -0.706 175.939 176.600 0.075 0.000 1.051 62 E CA -0.256 56.183 56.400 0.065 0.000 0.884 62 E CB 2.003 31.721 29.700 0.030 0.000 1.006 62 E HN 0.320 nan 8.360 nan 0.000 0.417 63 V N 3.563 123.508 119.914 0.052 0.000 2.459 63 V HA 0.134 4.255 4.120 0.001 0.000 0.295 63 V C 0.675 176.785 176.094 0.027 0.000 1.029 63 V CA -0.771 61.553 62.300 0.040 0.000 0.874 63 V CB 1.702 33.545 31.823 0.033 0.000 0.985 63 V HN 0.512 nan 8.190 nan 0.000 0.438 64 E N 0.000 120.214 120.200 0.023 0.000 2.725 64 E HA 0.000 4.351 4.350 0.001 0.000 0.291 64 E CA 0.000 56.410 56.400 0.017 0.000 0.976 64 E CB 0.000 29.709 29.700 0.015 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440