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 3phw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 1 M C 0.000 176.227 176.300 -0.121 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.081 0.000 0.000 1 M CB 0.000 32.556 32.600 -0.073 0.000 0.000 2 Q N 3.099 122.802 119.800 -0.161 0.000 2.314 2 Q HA 0.787 5.133 4.340 0.009 0.000 0.259 2 Q C -1.466 174.293 176.000 -0.401 0.000 0.951 2 Q CA -0.763 54.878 55.803 -0.269 0.000 0.909 2 Q CB 1.422 29.992 28.738 -0.279 0.000 1.236 2 Q HN 0.770 nan 8.270 nan 0.000 0.444 3 I N -0.479 119.832 120.570 -0.432 0.000 3.067 3 I HA 0.678 4.853 4.170 0.009 0.000 0.312 3 I C -1.311 174.432 176.117 -0.624 0.000 1.073 3 I CA -1.359 59.656 61.300 -0.475 0.000 1.016 3 I CB 1.657 39.528 38.000 -0.215 0.000 1.227 3 I HN 0.470 nan 8.210 nan 0.000 0.456 4 F N 1.583 121.509 119.950 -0.041 0.000 2.507 4 F HA 0.767 5.297 4.527 0.005 0.000 0.327 4 F C -0.292 175.468 175.800 -0.067 0.000 1.068 4 F CA -1.004 56.967 58.000 -0.047 0.000 0.965 4 F CB 2.083 41.056 39.000 -0.045 0.000 1.192 4 F HN 0.104 nan 8.300 nan 0.000 0.476 5 V N 1.624 121.605 119.914 0.113 0.000 2.623 5 V HA 0.338 4.463 4.120 0.009 0.000 0.304 5 V C -0.698 175.387 176.094 -0.015 0.000 1.054 5 V CA -1.243 61.066 62.300 0.015 0.000 0.882 5 V CB 1.932 33.758 31.823 0.004 0.000 1.002 5 V HN 0.669 nan 8.190 nan 0.000 0.424 6 K N 3.482 123.819 120.400 -0.104 0.000 2.292 6 K HA 0.452 4.777 4.320 0.009 0.000 0.270 6 K C 0.541 177.135 176.600 -0.009 0.000 1.062 6 K CA -0.291 55.949 56.287 -0.077 0.000 0.916 6 K CB 1.007 33.414 32.500 -0.154 0.000 1.166 6 K HN 0.954 nan 8.250 nan 0.000 0.458 7 T N 0.981 115.541 114.554 0.011 0.000 2.680 7 T HA -0.035 4.321 4.350 0.009 0.000 0.314 7 T C 1.278 176.000 174.700 0.037 0.000 1.045 7 T CA -0.629 61.486 62.100 0.023 0.000 1.025 7 T CB 0.500 69.379 68.868 0.018 0.000 1.000 7 T HN 0.523 nan 8.240 nan 0.000 0.535 8 L N 1.249 122.493 121.223 0.034 0.000 2.131 8 L HA 0.018 4.363 4.340 0.009 0.000 0.210 8 L C 2.703 179.590 176.870 0.028 0.000 1.092 8 L CA 2.549 57.410 54.840 0.035 0.000 0.759 8 L CB -1.333 40.742 42.059 0.026 0.000 0.903 8 L HN 1.049 nan 8.230 nan 0.000 0.435 9 T N -3.718 110.849 114.554 0.022 0.000 3.113 9 T HA 0.246 4.601 4.350 0.009 0.000 0.263 9 T C 1.466 176.177 174.700 0.018 0.000 1.143 9 T CA 0.489 62.600 62.100 0.017 0.000 1.090 9 T CB -0.367 68.509 68.868 0.013 0.000 0.922 9 T HN 0.633 nan 8.240 nan 0.000 0.521 10 G N 1.166 109.980 108.800 0.024 0.000 2.176 10 G HA2 -0.243 3.723 3.960 0.009 0.000 0.232 10 G HA3 -0.243 3.723 3.960 0.009 0.000 0.232 10 G C -0.061 174.848 174.900 0.014 0.000 0.986 10 G CA 0.028 45.142 45.100 0.024 0.000 0.643 10 G HN 0.821 nan 8.290 nan 0.000 0.522 11 K N 1.349 121.756 120.400 0.012 0.000 2.297 11 K HA 0.495 4.821 4.320 0.009 0.000 0.286 11 K C -0.340 176.265 176.600 0.009 0.000 1.053 11 K CA -0.036 56.257 56.287 0.009 0.000 0.940 11 K CB 0.367 32.874 32.500 0.011 0.000 1.019 11 K HN 0.012 nan 8.250 nan 0.000 0.475 12 T N 6.355 120.913 114.554 0.006 0.000 2.738 12 T HA 0.286 4.641 4.350 0.009 0.000 0.298 12 T C 0.091 174.823 174.700 0.052 0.000 0.962 12 T CA -0.587 61.521 62.100 0.014 0.000 0.972 12 T CB -0.134 68.720 68.868 -0.023 0.000 0.928 12 T HN 0.585 nan 8.240 nan 0.000 0.474 13 I N 1.050 121.664 120.570 0.072 0.000 2.750 13 I HA 0.792 4.967 4.170 0.009 0.000 0.308 13 I C 0.369 176.561 176.117 0.125 0.000 1.016 13 I CA -1.011 60.336 61.300 0.078 0.000 1.098 13 I CB 2.049 40.071 38.000 0.037 0.000 1.279 13 I HN 0.478 nan 8.210 nan 0.000 0.454 14 T N 2.329 116.933 114.554 0.083 0.000 2.928 14 T HA 0.734 5.090 4.350 0.009 0.000 0.284 14 T C -0.692 173.971 174.700 -0.063 0.000 1.008 14 T CA -0.653 61.444 62.100 -0.006 0.000 1.057 14 T CB 1.823 70.682 68.868 -0.015 0.000 1.018 14 T HN 0.560 nan 8.240 nan 0.000 0.493 15 L N 1.095 122.235 121.223 -0.139 0.000 2.455 15 L HA 0.488 4.833 4.340 0.009 0.000 0.264 15 L C -1.032 175.758 176.870 -0.135 0.000 0.968 15 L CA -0.480 54.295 54.840 -0.107 0.000 0.827 15 L CB 2.406 44.411 42.059 -0.091 0.000 1.317 15 L HN 0.705 nan 8.230 nan 0.000 0.407 16 E N 3.387 123.530 120.200 -0.095 0.000 2.134 16 E HA 0.638 4.993 4.350 0.009 0.000 0.278 16 E C -0.856 175.699 176.600 -0.074 0.000 0.959 16 E CA -0.162 56.184 56.400 -0.090 0.000 0.783 16 E CB 2.036 31.696 29.700 -0.067 0.000 1.095 16 E HN 0.430 nan 8.360 nan 0.000 0.399 17 V N -0.180 119.686 119.914 -0.080 0.000 3.182 17 V HA 0.613 4.738 4.120 0.009 0.000 0.308 17 V C -0.559 175.500 176.094 -0.058 0.000 1.240 17 V CA -0.996 61.265 62.300 -0.066 0.000 1.063 17 V CB 2.603 34.380 31.823 -0.075 0.000 1.076 17 V HN 0.357 nan 8.190 nan 0.000 0.446 18 E N 0.761 120.933 120.200 -0.047 0.000 2.244 18 E HA 0.485 4.840 4.350 0.009 0.000 0.266 18 E C -2.369 174.207 176.600 -0.040 0.000 0.914 18 E CA -2.096 54.280 56.400 -0.040 0.000 0.794 18 E CB 1.985 31.667 29.700 -0.030 0.000 1.210 18 E HN 0.484 nan 8.360 nan 0.000 0.414 19 P HA -0.122 nan 4.420 nan 0.000 0.219 19 P C 0.985 178.270 177.300 -0.025 0.000 1.146 19 P CA 1.290 64.370 63.100 -0.034 0.000 0.808 19 P CB 0.251 31.934 31.700 -0.030 0.000 0.779 20 S N -2.978 112.709 115.700 -0.022 0.000 2.575 20 S HA 0.057 4.532 4.470 0.009 0.000 0.215 20 S C 0.699 175.292 174.600 -0.012 0.000 0.966 20 S CA -0.194 57.996 58.200 -0.016 0.000 0.911 20 S CB -0.680 62.511 63.200 -0.016 0.000 0.780 20 S HN 0.005 nan 8.310 nan 0.000 0.514 21 D N 4.036 124.428 120.400 -0.015 0.000 2.425 21 D HA 0.185 4.830 4.640 0.009 0.000 0.247 21 D C 0.648 176.948 176.300 0.000 0.000 1.147 21 D CA 0.512 54.505 54.000 -0.012 0.000 0.879 21 D CB 1.367 42.154 40.800 -0.021 0.000 1.179 21 D HN 0.469 nan 8.370 nan 0.000 0.456 22 T N 0.049 114.606 114.554 0.006 0.000 2.828 22 T HA 0.137 4.492 4.350 0.009 0.000 0.290 22 T C 1.914 176.628 174.700 0.024 0.000 1.019 22 T CA -0.893 61.219 62.100 0.021 0.000 1.031 22 T CB 0.803 69.682 68.868 0.019 0.000 1.001 22 T HN 0.144 nan 8.240 nan 0.000 0.531 23 I N 0.934 121.530 120.570 0.044 0.000 2.335 23 I HA -0.127 4.048 4.170 0.009 0.000 0.251 23 I C 2.457 178.584 176.117 0.017 0.000 1.129 23 I CA 1.363 62.682 61.300 0.032 0.000 1.402 23 I CB -1.561 36.469 38.000 0.051 0.000 1.069 23 I HN 0.787 nan 8.210 nan 0.000 0.424 24 E N 0.760 120.971 120.200 0.019 0.000 2.106 24 E HA -0.201 4.154 4.350 0.009 0.000 0.192 24 E C 1.811 178.414 176.600 0.005 0.000 0.984 24 E CA 0.938 57.344 56.400 0.012 0.000 0.806 24 E CB -0.255 29.453 29.700 0.013 0.000 0.750 24 E HN 0.517 nan 8.360 nan 0.000 0.458 25 N N 0.834 119.536 118.700 0.003 0.000 2.120 25 N HA -0.119 4.627 4.740 0.009 0.000 0.188 25 N C 2.002 177.507 175.510 -0.008 0.000 1.024 25 N CA 0.875 53.922 53.050 -0.004 0.000 0.852 25 N CB -0.326 38.158 38.487 -0.006 0.000 1.003 25 N HN 0.019 nan 8.380 nan 0.000 0.424 26 V N 1.411 121.319 119.914 -0.009 0.000 2.358 26 V HA -0.165 3.960 4.120 0.009 0.000 0.246 26 V C 2.132 178.218 176.094 -0.013 0.000 1.047 26 V CA 1.401 63.691 62.300 -0.017 0.000 1.035 26 V CB -0.369 31.441 31.823 -0.022 0.000 0.658 26 V HN 0.279 nan 8.190 nan 0.000 0.452 27 K N 0.477 120.873 120.400 -0.006 0.000 2.063 27 K HA -0.149 4.176 4.320 0.009 0.000 0.208 27 K C 2.343 178.941 176.600 -0.004 0.000 1.048 27 K CA 1.495 57.780 56.287 -0.003 0.000 0.928 27 K CB -0.481 32.020 32.500 0.001 0.000 0.713 27 K HN 0.466 nan 8.250 nan 0.000 0.442 28 A N 1.977 124.794 122.820 -0.004 0.000 1.883 28 A HA -0.247 4.079 4.320 0.009 0.000 0.217 28 A C 1.905 179.484 177.584 -0.007 0.000 1.186 28 A CA 1.786 53.820 52.037 -0.004 0.000 0.624 28 A CB -0.387 18.611 19.000 -0.004 0.000 0.822 28 A HN 0.221 nan 8.150 nan 0.000 0.444 29 K N -0.618 119.775 120.400 -0.011 0.000 2.147 29 K HA -0.021 4.305 4.320 0.009 0.000 0.205 29 K C 1.730 178.322 176.600 -0.013 0.000 1.049 29 K CA 1.378 57.656 56.287 -0.015 0.000 0.936 29 K CB -0.312 32.175 32.500 -0.022 0.000 0.722 29 K HN 0.566 nan 8.250 nan 0.000 0.446 30 I N 0.956 121.519 120.570 -0.011 0.000 2.353 30 I HA -0.267 3.908 4.170 0.009 0.000 0.248 30 I C 2.769 178.884 176.117 -0.003 0.000 1.119 30 I CA 1.054 62.349 61.300 -0.007 0.000 1.417 30 I CB -0.192 37.805 38.000 -0.005 0.000 1.078 30 I HN 0.284 nan 8.210 nan 0.000 0.421 31 Q N 1.081 120.879 119.800 -0.003 0.000 2.084 31 Q HA -0.251 4.095 4.340 0.009 0.000 0.202 31 Q C 1.649 177.648 176.000 -0.002 0.000 0.978 31 Q CA 1.866 57.668 55.803 -0.001 0.000 0.844 31 Q CB 0.052 28.789 28.738 -0.001 0.000 0.898 31 Q HN 0.403 nan 8.270 nan 0.000 0.426 32 D N 0.284 120.682 120.400 -0.004 0.000 2.149 32 D HA -0.174 4.471 4.640 0.009 0.000 0.198 32 D C 1.680 177.977 176.300 -0.004 0.000 0.990 32 D CA 1.506 55.503 54.000 -0.005 0.000 0.839 32 D CB 0.023 40.819 40.800 -0.007 0.000 0.948 32 D HN 0.264 nan 8.370 nan 0.000 0.460 33 K N -0.037 120.361 120.400 -0.004 0.000 2.141 33 K HA 0.012 4.337 4.320 0.009 0.000 0.202 33 K C 1.433 178.033 176.600 0.000 0.000 1.045 33 K CA 0.701 56.986 56.287 -0.003 0.000 0.971 33 K CB 0.500 32.997 32.500 -0.005 0.000 0.795 33 K HN -0.221 nan 8.250 nan 0.000 0.459 34 E N -0.758 119.443 120.200 0.001 0.000 2.489 34 E HA 0.167 4.522 4.350 0.009 0.000 0.204 34 E C 0.677 177.279 176.600 0.003 0.000 1.006 34 E CA 0.631 57.033 56.400 0.003 0.000 0.936 34 E CB 1.265 30.968 29.700 0.005 0.000 1.002 34 E HN 0.541 nan 8.360 nan 0.000 0.488 35 G N 1.825 110.627 108.800 0.002 0.000 2.179 35 G HA2 -0.293 3.672 3.960 0.009 0.000 0.260 35 G HA3 -0.293 3.672 3.960 0.009 0.000 0.260 35 G C 0.422 175.324 174.900 0.003 0.000 0.977 35 G CA 0.283 45.384 45.100 0.002 0.000 0.641 35 G HN 0.285 nan 8.290 nan 0.000 0.533 36 I N 2.225 122.798 120.570 0.003 0.000 2.452 36 I HA 0.212 4.387 4.170 0.009 0.000 0.287 36 I C -1.818 174.301 176.117 0.004 0.000 1.079 36 I CA -1.976 59.327 61.300 0.005 0.000 1.387 36 I CB 0.862 38.866 38.000 0.006 0.000 1.404 36 I HN -0.129 nan 8.210 nan 0.000 0.522 37 P HA 0.039 nan 4.420 nan 0.000 0.263 37 P C -2.028 175.274 177.300 0.004 0.000 1.195 37 P CA -0.869 62.233 63.100 0.004 0.000 0.762 37 P CB 0.142 31.844 31.700 0.004 0.000 0.799 38 P HA -0.178 nan 4.420 nan 0.000 0.216 38 P C 0.927 178.230 177.300 0.006 0.000 1.153 38 P CA 1.427 64.530 63.100 0.004 0.000 0.848 38 P CB -0.262 31.441 31.700 0.004 0.000 0.787 39 D N -0.442 119.962 120.400 0.006 0.000 2.403 39 D HA -0.203 4.442 4.640 0.009 0.000 0.227 39 D C 1.643 177.948 176.300 0.007 0.000 0.995 39 D CA 0.632 54.636 54.000 0.007 0.000 0.928 39 D CB -0.350 40.454 40.800 0.006 0.000 0.887 39 D HN 0.334 nan 8.370 nan 0.000 0.529 40 Q N -0.076 119.728 119.800 0.007 0.000 2.317 40 Q HA 0.026 4.371 4.340 0.009 0.000 0.220 40 Q C 0.210 176.216 176.000 0.009 0.000 0.873 40 Q CA -0.200 55.608 55.803 0.008 0.000 0.936 40 Q CB 0.478 29.220 28.738 0.007 0.000 1.105 40 Q HN 0.241 nan 8.270 nan 0.000 0.520 41 Q N 1.081 120.887 119.800 0.009 0.000 2.261 41 Q HA 0.321 4.666 4.340 0.009 0.000 0.252 41 Q C -0.943 175.063 176.000 0.010 0.000 0.915 41 Q CA 0.064 55.873 55.803 0.010 0.000 0.915 41 Q CB 1.291 30.034 28.738 0.008 0.000 1.204 41 Q HN 0.081 nan 8.270 nan 0.000 0.421 42 R N 2.540 123.048 120.500 0.013 0.000 2.388 42 R HA 0.408 4.754 4.340 0.009 0.000 0.314 42 R C -0.920 175.389 176.300 0.016 0.000 0.959 42 R CA -0.422 55.684 56.100 0.011 0.000 0.851 42 R CB 0.942 31.249 30.300 0.011 0.000 1.168 42 R HN 0.418 nan 8.270 nan 0.000 0.472 43 L N 4.563 125.789 121.223 0.006 0.000 2.289 43 L HA 0.492 4.838 4.340 0.009 0.000 0.285 43 L C -0.310 176.563 176.870 0.004 0.000 1.049 43 L CA -0.721 54.125 54.840 0.010 0.000 0.804 43 L CB 1.029 43.082 42.059 -0.010 0.000 1.195 43 L HN 0.397 nan 8.230 nan 0.000 0.428 44 I N 3.608 124.213 120.570 0.058 0.000 2.509 44 I HA 0.448 4.624 4.170 0.009 0.000 0.293 44 I C -0.799 175.424 176.117 0.178 0.000 1.020 44 I CA -0.548 60.792 61.300 0.068 0.000 1.088 44 I CB 1.724 39.761 38.000 0.063 0.000 1.267 44 I HN 0.367 nan 8.210 nan 0.000 0.430 45 F N 4.624 124.540 119.950 -0.057 0.000 2.588 45 F HA 0.655 5.187 4.527 0.008 0.000 0.314 45 F C 0.529 176.321 175.800 -0.014 0.000 1.134 45 F CA -0.330 57.660 58.000 -0.016 0.000 0.961 45 F CB 1.846 40.811 39.000 -0.058 0.000 1.239 45 F HN 0.741 nan 8.300 nan 0.000 0.448 46 A N 3.579 125.958 122.820 -0.735 0.000 2.822 46 A HA 0.147 4.472 4.320 0.009 0.000 0.287 46 A C 1.653 179.088 177.584 -0.248 0.000 1.479 46 A CA 1.518 53.202 52.037 -0.588 0.000 0.779 46 A CB -2.272 16.304 19.000 -0.706 0.000 1.022 46 A HN 2.796 nan 8.150 nan 0.000 0.532 47 G N -2.055 106.641 108.800 -0.172 0.000 2.155 47 G HA2 -0.280 3.685 3.960 0.009 0.000 0.257 47 G HA3 -0.280 3.685 3.960 0.009 0.000 0.257 47 G C -0.035 174.827 174.900 -0.063 0.000 0.983 47 G CA 1.118 46.154 45.100 -0.106 0.000 0.676 47 G HN 1.341 nan 8.290 nan 0.000 0.528 48 K N 0.059 120.426 120.400 -0.055 0.000 2.270 48 K HA 0.459 4.784 4.320 0.009 0.000 0.255 48 K C -0.072 176.497 176.600 -0.052 0.000 0.936 48 K CA -0.771 55.501 56.287 -0.025 0.000 0.809 48 K CB 2.070 34.583 32.500 0.021 0.000 1.131 48 K HN 0.248 nan 8.250 nan 0.000 0.427 49 Q N 3.758 123.536 119.800 -0.037 0.000 2.296 49 Q HA 0.169 4.514 4.340 0.009 0.000 0.262 49 Q C -0.720 175.219 176.000 -0.103 0.000 0.981 49 Q CA -0.369 55.404 55.803 -0.050 0.000 0.905 49 Q CB 0.543 29.273 28.738 -0.014 0.000 1.186 49 Q HN 0.491 nan 8.270 nan 0.000 0.399 50 L N 4.128 125.241 121.223 -0.184 0.000 2.367 50 L HA 0.199 4.544 4.340 0.009 0.000 0.275 50 L C 0.225 177.082 176.870 -0.021 0.000 1.129 50 L CA -0.035 54.630 54.840 -0.292 0.000 0.839 50 L CB 0.462 42.319 42.059 -0.337 0.000 1.133 50 L HN 0.624 nan 8.230 nan 0.000 0.453 51 E N 1.852 122.138 120.200 0.144 0.000 2.301 51 E HA 0.046 4.401 4.350 0.009 0.000 0.275 51 E C -0.219 176.454 176.600 0.122 0.000 1.030 51 E CA -0.739 55.743 56.400 0.138 0.000 0.852 51 E CB 1.397 31.196 29.700 0.166 0.000 1.060 51 E HN 0.485 nan 8.360 nan 0.000 0.401 52 D N 2.778 123.221 120.400 0.072 0.000 2.106 52 D HA -0.134 4.511 4.640 0.009 0.000 0.191 52 D C 1.800 178.134 176.300 0.057 0.000 0.997 52 D CA 1.520 55.553 54.000 0.054 0.000 0.834 52 D CB -0.329 40.492 40.800 0.035 0.000 0.956 52 D HN 0.710 nan 8.370 nan 0.000 0.448 53 G N -0.146 108.685 108.800 0.051 0.000 2.956 53 G HA2 -0.073 3.892 3.960 0.009 0.000 0.207 53 G HA3 -0.073 3.892 3.960 0.009 0.000 0.207 53 G C 0.617 175.539 174.900 0.038 0.000 1.162 53 G CA -0.036 45.087 45.100 0.037 0.000 0.796 53 G HN 0.138 nan 8.290 nan 0.000 0.527 54 R N -0.515 120.026 120.500 0.069 0.000 2.691 54 R HA 0.572 4.917 4.340 0.009 0.000 0.259 54 R C 0.269 176.615 176.300 0.077 0.000 1.048 54 R CA -0.368 55.765 56.100 0.055 0.000 1.086 54 R CB 0.889 31.225 30.300 0.060 0.000 1.166 54 R HN 0.173 nan 8.270 nan 0.000 0.526 55 T N -2.398 112.179 114.554 0.039 0.000 2.937 55 T HA 0.310 4.666 4.350 0.009 0.000 0.283 55 T C 1.381 176.135 174.700 0.090 0.000 1.012 55 T CA -0.905 61.221 62.100 0.043 0.000 0.997 55 T CB 0.763 69.631 68.868 0.001 0.000 1.136 55 T HN 0.407 nan 8.240 nan 0.000 0.551 56 L N 0.952 122.205 121.223 0.051 0.000 2.056 56 L HA -0.074 4.271 4.340 0.009 0.000 0.207 56 L C 3.203 180.085 176.870 0.020 0.000 1.078 56 L CA 1.675 56.536 54.840 0.035 0.000 0.749 56 L CB -0.798 41.237 42.059 -0.040 0.000 0.901 56 L HN 0.945 nan 8.230 nan 0.000 0.433 57 S N -0.906 114.789 115.700 -0.008 0.000 2.383 57 S HA -0.225 4.250 4.470 0.009 0.000 0.229 57 S C 1.558 176.138 174.600 -0.033 0.000 1.030 57 S CA 1.394 59.582 58.200 -0.020 0.000 1.002 57 S CB -0.513 62.672 63.200 -0.025 0.000 0.829 57 S HN 0.368 nan 8.310 nan 0.000 0.467 58 D N 1.091 121.446 120.400 -0.075 0.000 2.149 58 D HA -0.090 4.556 4.640 0.009 0.000 0.198 58 D C 0.985 177.113 176.300 -0.288 0.000 0.990 58 D CA 1.214 55.089 54.000 -0.208 0.000 0.839 58 D CB -0.395 40.214 40.800 -0.319 0.000 0.948 58 D HN 0.662 nan 8.370 nan 0.000 0.460 59 Y N 0.394 120.702 120.300 0.014 0.000 2.470 59 Y HA 0.144 4.697 4.550 0.005 0.000 0.284 59 Y C 0.457 176.401 175.900 0.072 0.000 1.188 59 Y CA -0.366 57.775 58.100 0.068 0.000 1.269 59 Y CB -0.264 38.250 38.460 0.090 0.000 1.094 59 Y HN -0.139 nan 8.280 nan 0.000 0.518 60 N N 0.953 119.713 118.700 0.101 0.000 2.727 60 N HA -0.231 4.514 4.740 0.009 0.000 0.249 60 N C -0.645 174.880 175.510 0.024 0.000 1.048 60 N CA 0.764 53.857 53.050 0.073 0.000 0.714 60 N CB -1.339 37.214 38.487 0.109 0.000 0.959 60 N HN 0.427 nan 8.380 nan 0.000 0.544 61 I N 1.464 121.967 120.570 -0.111 0.000 2.363 61 I HA 0.005 4.180 4.170 0.009 0.000 0.292 61 I C 1.152 177.168 176.117 -0.167 0.000 1.075 61 I CA 0.187 61.281 61.300 -0.343 0.000 1.333 61 I CB 0.492 38.191 38.000 -0.501 0.000 1.415 61 I HN 0.029 nan 8.210 nan 0.000 0.502 62 Q N 4.912 124.650 119.800 -0.104 0.000 2.527 62 Q HA 0.372 4.717 4.340 0.009 0.000 0.220 62 Q C -0.163 175.808 176.000 -0.048 0.000 1.014 62 Q CA -1.107 54.669 55.803 -0.046 0.000 0.978 62 Q CB 1.054 29.795 28.738 0.004 0.000 1.245 62 Q HN 0.395 nan 8.270 nan 0.000 0.513 63 K N 0.851 121.235 120.400 -0.027 0.000 2.489 63 K HA -0.135 4.191 4.320 0.009 0.000 0.278 63 K C -0.589 176.017 176.600 0.011 0.000 1.000 63 K CA 0.701 56.969 56.287 -0.033 0.000 1.012 63 K CB 0.138 32.626 32.500 -0.020 0.000 0.903 63 K HN 0.604 nan 8.250 nan 0.000 0.485 64 E N 0.575 120.762 120.200 -0.021 0.000 3.286 64 E HA -0.197 4.159 4.350 0.009 0.000 0.292 64 E C -0.873 175.898 176.600 0.284 0.000 0.928 64 E CA 0.600 57.096 56.400 0.159 0.000 0.982 64 E CB -1.286 28.574 29.700 0.267 0.000 1.500 64 E HN 0.642 nan 8.360 nan 0.000 0.441 65 S N 0.443 116.225 115.700 0.136 0.000 2.585 65 S HA 0.265 4.741 4.470 0.009 0.000 0.273 65 S C 0.304 175.053 174.600 0.249 0.000 1.339 65 S CA -0.071 58.236 58.200 0.178 0.000 1.028 65 S CB 1.390 64.588 63.200 -0.002 0.000 0.906 65 S HN 0.136 nan 8.310 nan 0.000 0.528 66 T N 3.187 117.908 114.554 0.279 0.000 2.772 66 T HA 0.440 4.795 4.350 0.009 0.000 0.288 66 T C -0.120 174.686 174.700 0.176 0.000 0.994 66 T CA -0.469 61.750 62.100 0.198 0.000 0.951 66 T CB 0.213 69.132 68.868 0.084 0.000 0.933 66 T HN 0.324 nan 8.240 nan 0.000 0.447 67 L N 3.369 124.640 121.223 0.080 0.000 2.379 67 L HA 0.491 4.837 4.340 0.009 0.000 0.269 67 L C 0.491 177.323 176.870 -0.063 0.000 1.084 67 L CA -1.010 53.888 54.840 0.097 0.000 0.802 67 L CB 0.685 42.770 42.059 0.043 0.000 1.175 67 L HN 0.532 nan 8.230 nan 0.000 0.448 68 H N 2.311 121.430 119.070 0.082 0.000 2.466 68 H HA 0.348 4.910 4.556 0.009 0.000 0.338 68 H C -1.013 174.333 175.328 0.030 0.000 1.091 68 H CA -0.760 55.317 56.048 0.048 0.000 1.207 68 H CB 2.734 32.516 29.762 0.033 0.000 1.466 68 H HN 0.212 nan 8.280 nan 0.000 0.493 69 L N 4.485 125.775 121.223 0.112 0.000 2.280 69 L HA 0.304 4.650 4.340 0.009 0.000 0.287 69 L C -1.036 175.874 176.870 0.066 0.000 1.023 69 L CA -0.498 54.383 54.840 0.068 0.000 0.819 69 L CB 0.874 42.955 42.059 0.037 0.000 1.212 69 L HN 0.284 nan 8.230 nan 0.000 0.420 70 V N 6.111 126.056 119.914 0.051 0.000 2.513 70 V HA 0.478 4.603 4.120 0.009 0.000 0.299 70 V C 0.076 176.184 176.094 0.023 0.000 1.035 70 V CA -0.724 61.597 62.300 0.035 0.000 0.889 70 V CB 1.812 33.651 31.823 0.026 0.000 0.988 70 V HN 0.592 nan 8.190 nan 0.000 0.440 71 L N 3.805 125.040 121.223 0.019 0.000 2.325 71 L HA 0.596 4.942 4.340 0.009 0.000 0.279 71 L C 0.417 177.293 176.870 0.011 0.000 1.054 71 L CA -0.624 54.224 54.840 0.014 0.000 0.804 71 L CB 1.348 43.415 42.059 0.013 0.000 1.200 71 L HN 0.628 nan 8.230 nan 0.000 0.436 72 R N 3.207 123.712 120.500 0.009 0.000 2.296 72 R HA 0.449 4.795 4.340 0.009 0.000 0.323 72 R C -1.389 174.915 176.300 0.007 0.000 1.067 72 R CA -0.250 55.854 56.100 0.007 0.000 0.946 72 R CB 0.229 30.534 30.300 0.007 0.000 0.991 72 R HN 0.537 nan 8.270 nan 0.000 0.448 73 L N 5.883 127.110 121.223 0.006 0.000 2.305 73 L HA 0.567 4.913 4.340 0.009 0.000 0.284 73 L C 0.015 176.888 176.870 0.004 0.000 1.013 73 L CA -0.719 54.124 54.840 0.005 0.000 0.819 73 L CB 1.724 43.786 42.059 0.005 0.000 1.227 73 L HN 0.638 nan 8.230 nan 0.000 0.417 74 R N 1.846 122.348 120.500 0.004 0.000 2.854 74 R HA 0.948 5.294 4.340 0.009 0.000 0.271 74 R C -0.312 175.990 176.300 0.003 0.000 0.996 74 R CA -1.013 55.089 56.100 0.004 0.000 0.961 74 R CB 2.368 32.670 30.300 0.004 0.000 1.182 74 R HN 0.764 nan 8.270 nan 0.000 0.479 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 75 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925