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 3hm3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 176.232 176.300 -0.113 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 4.656 124.357 119.800 -0.165 0.000 2.377 2 Q HA 0.859 5.200 4.340 0.001 0.000 0.271 2 Q C -1.035 174.762 176.000 -0.338 0.000 1.077 2 Q CA -0.903 54.755 55.803 -0.242 0.000 0.820 2 Q CB 3.248 31.799 28.738 -0.310 0.000 1.347 2 Q HN 0.773 nan 8.270 nan 0.000 0.444 3 I N -2.578 117.786 120.570 -0.343 0.000 3.042 3 I HA 0.627 4.798 4.170 0.001 0.000 0.310 3 I C -1.192 174.705 176.117 -0.368 0.000 1.117 3 I CA -1.166 59.919 61.300 -0.359 0.000 1.003 3 I CB 1.733 39.619 38.000 -0.190 0.000 1.228 3 I HN 0.411 nan 8.210 nan 0.000 0.443 4 F N 2.178 122.101 119.950 -0.046 0.000 2.458 4 F HA 0.690 5.217 4.527 0.001 0.000 0.330 4 F C -0.222 175.532 175.800 -0.076 0.000 1.082 4 F CA -1.085 56.885 58.000 -0.051 0.000 0.995 4 F CB 2.211 41.184 39.000 -0.045 0.000 1.170 4 F HN 0.099 nan 8.300 nan 0.000 0.478 5 V N 2.920 122.907 119.914 0.122 0.000 2.443 5 V HA 0.304 4.425 4.120 0.001 0.000 0.293 5 V C -0.382 175.696 176.094 -0.028 0.000 1.021 5 V CA -1.100 61.206 62.300 0.008 0.000 0.848 5 V CB 1.532 33.358 31.823 0.004 0.000 0.998 5 V HN 0.633 nan 8.190 nan 0.000 0.424 6 K N 2.854 123.173 120.400 -0.134 0.000 2.156 6 K HA 0.641 4.962 4.320 0.001 0.000 0.271 6 K C 0.296 176.877 176.600 -0.031 0.000 0.995 6 K CA -0.320 55.900 56.287 -0.113 0.000 0.890 6 K CB 1.448 33.822 32.500 -0.210 0.000 1.073 6 K HN 0.897 nan 8.250 nan 0.000 0.454 7 T N 0.065 114.624 114.554 0.008 0.000 2.923 7 T HA 0.264 4.615 4.350 0.001 0.000 0.281 7 T C 1.603 176.335 174.700 0.052 0.000 0.995 7 T CA -0.906 61.215 62.100 0.033 0.000 0.985 7 T CB 0.607 69.487 68.868 0.020 0.000 1.114 7 T HN 0.524 nan 8.240 nan 0.000 0.548 8 L N 0.536 121.789 121.223 0.049 0.000 2.187 8 L HA -0.049 4.291 4.340 0.001 0.000 0.213 8 L C 2.808 179.696 176.870 0.029 0.000 1.100 8 L CA 1.679 56.544 54.840 0.043 0.000 0.765 8 L CB -1.354 40.722 42.059 0.029 0.000 0.904 8 L HN 0.966 nan 8.230 nan 0.000 0.437 9 T N -3.664 110.903 114.554 0.021 0.000 3.148 9 T HA 0.255 4.605 4.350 0.001 0.000 0.253 9 T C 1.487 176.192 174.700 0.009 0.000 1.134 9 T CA 0.509 62.616 62.100 0.012 0.000 1.051 9 T CB 0.486 69.359 68.868 0.009 0.000 0.959 9 T HN 0.524 nan 8.240 nan 0.000 0.525 10 G N 1.160 109.968 108.800 0.013 0.000 2.195 10 G HA2 -0.255 3.705 3.960 0.001 0.000 0.246 10 G HA3 -0.255 3.705 3.960 0.001 0.000 0.246 10 G C 0.059 174.953 174.900 -0.010 0.000 0.984 10 G CA 0.123 45.226 45.100 0.004 0.000 0.633 10 G HN 0.760 nan 8.290 nan 0.000 0.525 11 K N 1.355 121.752 120.400 -0.005 0.000 2.326 11 K HA 0.478 4.798 4.320 0.001 0.000 0.275 11 K C -0.606 175.985 176.600 -0.015 0.000 1.018 11 K CA 0.437 56.719 56.287 -0.009 0.000 0.962 11 K CB 0.319 32.818 32.500 -0.001 0.000 0.953 11 K HN 0.120 nan 8.250 nan 0.000 0.475 12 T N 5.060 119.603 114.554 -0.019 0.000 2.824 12 T HA 0.449 4.799 4.350 0.001 0.000 0.282 12 T C -0.159 174.561 174.700 0.033 0.000 0.993 12 T CA -0.713 61.380 62.100 -0.013 0.000 0.967 12 T CB 0.683 69.508 68.868 -0.073 0.000 0.960 12 T HN 0.621 nan 8.240 nan 0.000 0.441 13 I N -0.421 120.186 120.570 0.062 0.000 2.797 13 I HA 0.818 4.988 4.170 0.001 0.000 0.307 13 I C -0.504 175.694 176.117 0.136 0.000 1.033 13 I CA -0.767 60.580 61.300 0.079 0.000 1.071 13 I CB 2.310 40.335 38.000 0.041 0.000 1.255 13 I HN 0.345 nan 8.210 nan 0.000 0.445 14 T N 5.490 120.108 114.554 0.107 0.000 2.823 14 T HA 0.667 5.017 4.350 0.001 0.000 0.279 14 T C -0.375 174.319 174.700 -0.011 0.000 0.998 14 T CA -0.467 61.669 62.100 0.062 0.000 0.994 14 T CB 1.361 70.268 68.868 0.065 0.000 0.960 14 T HN 0.396 nan 8.240 nan 0.000 0.448 15 L N 2.082 123.267 121.223 -0.063 0.000 2.381 15 L HA 0.541 4.881 4.340 0.001 0.000 0.268 15 L C -0.021 176.795 176.870 -0.089 0.000 0.997 15 L CA -1.083 53.721 54.840 -0.059 0.000 0.818 15 L CB 2.057 44.085 42.059 -0.051 0.000 1.310 15 L HN 0.407 nan 8.230 nan 0.000 0.416 16 E N 2.618 122.779 120.200 -0.066 0.000 2.146 16 E HA 0.488 4.839 4.350 0.001 0.000 0.282 16 E C -0.840 175.723 176.600 -0.062 0.000 0.989 16 E CA -0.109 56.250 56.400 -0.069 0.000 0.799 16 E CB 2.041 31.711 29.700 -0.050 0.000 1.088 16 E HN 0.416 nan 8.360 nan 0.000 0.397 17 V N 0.250 120.122 119.914 -0.070 0.000 3.156 17 V HA 0.649 4.770 4.120 0.001 0.000 0.310 17 V C -0.414 175.647 176.094 -0.055 0.000 1.234 17 V CA -0.899 61.365 62.300 -0.061 0.000 1.065 17 V CB 2.344 34.124 31.823 -0.071 0.000 1.088 17 V HN 0.508 nan 8.190 nan 0.000 0.451 18 E N 0.411 120.583 120.200 -0.046 0.000 2.369 18 E HA 0.443 4.794 4.350 0.001 0.000 0.270 18 E C -2.423 174.154 176.600 -0.038 0.000 0.909 18 E CA -1.850 54.526 56.400 -0.040 0.000 0.775 18 E CB 2.582 32.264 29.700 -0.030 0.000 1.270 18 E HN 0.466 nan 8.360 nan 0.000 0.445 19 P HA -0.213 nan 4.420 nan 0.000 0.216 19 P C 1.381 178.666 177.300 -0.026 0.000 1.150 19 P CA 1.496 64.577 63.100 -0.032 0.000 0.843 19 P CB 0.133 31.816 31.700 -0.027 0.000 0.787 20 S N -2.178 113.508 115.700 -0.023 0.000 2.515 20 S HA -0.061 4.410 4.470 0.001 0.000 0.231 20 S C 0.813 175.404 174.600 -0.014 0.000 0.987 20 S CA 0.253 58.442 58.200 -0.019 0.000 0.936 20 S CB -1.095 62.095 63.200 -0.017 0.000 0.766 20 S HN 0.017 nan 8.310 nan 0.000 0.528 21 D N 3.647 124.038 120.400 -0.016 0.000 2.487 21 D HA 0.121 4.762 4.640 0.001 0.000 0.243 21 D C 0.629 176.929 176.300 0.001 0.000 1.154 21 D CA 0.669 54.662 54.000 -0.012 0.000 0.876 21 D CB 1.282 42.070 40.800 -0.019 0.000 1.161 21 D HN 0.579 nan 8.370 nan 0.000 0.478 22 T N -0.079 114.480 114.554 0.007 0.000 2.860 22 T HA 0.102 4.453 4.350 0.001 0.000 0.299 22 T C 1.921 176.640 174.700 0.032 0.000 1.045 22 T CA -0.922 61.192 62.100 0.024 0.000 1.071 22 T CB 0.843 69.722 68.868 0.019 0.000 0.985 22 T HN 0.138 nan 8.240 nan 0.000 0.537 23 I N 0.518 121.124 120.570 0.060 0.000 2.264 23 I HA -0.100 4.071 4.170 0.001 0.000 0.248 23 I C 2.537 178.670 176.117 0.026 0.000 1.111 23 I CA 1.488 62.817 61.300 0.048 0.000 1.382 23 I CB -1.590 36.455 38.000 0.075 0.000 1.060 23 I HN 0.791 nan 8.210 nan 0.000 0.418 24 E N 1.560 121.776 120.200 0.026 0.000 2.153 24 E HA -0.179 4.171 4.350 0.001 0.000 0.194 24 E C 1.810 178.414 176.600 0.008 0.000 0.988 24 E CA 1.418 57.827 56.400 0.016 0.000 0.811 24 E CB -0.398 29.311 29.700 0.016 0.000 0.746 24 E HN 0.554 nan 8.360 nan 0.000 0.466 25 N N -0.700 118.004 118.700 0.006 0.000 2.104 25 N HA -0.156 4.584 4.740 0.001 0.000 0.190 25 N C 1.749 177.255 175.510 -0.006 0.000 1.024 25 N CA 1.456 54.505 53.050 -0.001 0.000 0.853 25 N CB 0.016 38.501 38.487 -0.005 0.000 1.008 25 N HN 0.032 nan 8.380 nan 0.000 0.424 26 V N 1.724 121.634 119.914 -0.007 0.000 2.343 26 V HA -0.229 3.892 4.120 0.001 0.000 0.247 26 V C 2.050 178.138 176.094 -0.009 0.000 1.051 26 V CA 1.616 63.908 62.300 -0.014 0.000 1.036 26 V CB -0.434 31.377 31.823 -0.021 0.000 0.654 26 V HN 0.274 nan 8.190 nan 0.000 0.451 27 K N 0.423 120.822 120.400 -0.002 0.000 2.063 27 K HA -0.148 4.172 4.320 0.001 0.000 0.208 27 K C 2.310 178.910 176.600 0.000 0.000 1.048 27 K CA 1.520 57.808 56.287 0.001 0.000 0.928 27 K CB -0.444 32.059 32.500 0.005 0.000 0.713 27 K HN 0.485 nan 8.250 nan 0.000 0.442 28 A N 1.823 124.643 122.820 -0.001 0.000 1.933 28 A HA -0.192 4.129 4.320 0.001 0.000 0.218 28 A C 1.844 179.426 177.584 -0.003 0.000 1.175 28 A CA 1.494 53.530 52.037 -0.001 0.000 0.628 28 A CB -0.257 18.742 19.000 -0.001 0.000 0.814 28 A HN 0.200 nan 8.150 nan 0.000 0.444 29 K N -0.496 119.900 120.400 -0.007 0.000 2.148 29 K HA 0.009 4.330 4.320 0.001 0.000 0.204 29 K C 1.691 178.288 176.600 -0.006 0.000 1.050 29 K CA 1.334 57.615 56.287 -0.009 0.000 0.942 29 K CB -0.296 32.195 32.500 -0.015 0.000 0.724 29 K HN 0.535 nan 8.250 nan 0.000 0.446 30 I N 1.089 121.657 120.570 -0.004 0.000 2.315 30 I HA -0.265 3.906 4.170 0.001 0.000 0.248 30 I C 2.775 178.892 176.117 0.001 0.000 1.117 30 I CA 1.077 62.376 61.300 -0.001 0.000 1.404 30 I CB -0.192 37.808 38.000 0.000 0.000 1.071 30 I HN 0.254 nan 8.210 nan 0.000 0.419 31 Q N 0.899 120.699 119.800 0.001 0.000 2.096 31 Q HA -0.267 4.073 4.340 0.001 0.000 0.204 31 Q C 1.659 177.659 176.000 0.001 0.000 0.982 31 Q CA 1.964 57.768 55.803 0.002 0.000 0.850 31 Q CB 0.051 28.790 28.738 0.002 0.000 0.901 31 Q HN 0.420 nan 8.270 nan 0.000 0.422 32 D N 0.073 120.473 120.400 -0.000 0.000 2.117 32 D HA -0.127 4.514 4.640 0.001 0.000 0.197 32 D C 1.750 178.050 176.300 0.000 0.000 0.987 32 D CA 1.142 55.141 54.000 -0.001 0.000 0.829 32 D CB 0.076 40.875 40.800 -0.003 0.000 0.961 32 D HN 0.196 nan 8.370 nan 0.000 0.460 33 K N 0.077 120.477 120.400 0.001 0.000 2.044 33 K HA -0.020 4.300 4.320 0.001 0.000 0.204 33 K C 1.459 178.061 176.600 0.004 0.000 1.049 33 K CA 0.810 57.099 56.287 0.002 0.000 0.945 33 K CB 0.228 32.730 32.500 0.003 0.000 0.724 33 K HN 0.115 nan 8.250 nan 0.000 0.440 34 E N -1.020 119.182 120.200 0.004 0.000 2.490 34 E HA 0.079 4.430 4.350 0.001 0.000 0.209 34 E C 0.838 177.441 176.600 0.004 0.000 0.971 34 E CA 0.403 56.806 56.400 0.005 0.000 0.988 34 E CB 1.148 30.852 29.700 0.006 0.000 1.029 34 E HN 0.445 nan 8.360 nan 0.000 0.496 35 G N 2.232 111.034 108.800 0.004 0.000 2.143 35 G HA2 -0.285 3.675 3.960 0.001 0.000 0.248 35 G HA3 -0.285 3.675 3.960 0.001 0.000 0.248 35 G C 0.248 175.150 174.900 0.004 0.000 0.991 35 G CA 0.266 45.368 45.100 0.003 0.000 0.689 35 G HN 0.252 nan 8.290 nan 0.000 0.522 36 I N 1.690 122.263 120.570 0.005 0.000 2.325 36 I HA 0.288 4.459 4.170 0.001 0.000 0.291 36 I C -1.875 174.245 176.117 0.005 0.000 1.019 36 I CA -2.461 58.843 61.300 0.005 0.000 1.302 36 I CB 1.438 39.442 38.000 0.007 0.000 1.401 36 I HN -0.143 nan 8.210 nan 0.000 0.485 37 P HA 0.084 nan 4.420 nan 0.000 0.268 37 P C -2.102 175.201 177.300 0.006 0.000 1.205 37 P CA -1.088 62.015 63.100 0.005 0.000 0.771 37 P CB 0.112 31.815 31.700 0.005 0.000 0.858 38 P HA -0.205 nan 4.420 nan 0.000 0.218 38 P C 0.909 178.215 177.300 0.009 0.000 1.148 38 P CA 1.536 64.641 63.100 0.007 0.000 0.822 38 P CB -0.223 31.481 31.700 0.007 0.000 0.784 39 D N -0.978 119.427 120.400 0.008 0.000 2.348 39 D HA -0.156 4.484 4.640 0.001 0.000 0.216 39 D C 1.697 178.003 176.300 0.009 0.000 0.970 39 D CA 0.968 54.973 54.000 0.009 0.000 0.889 39 D CB -0.897 39.908 40.800 0.008 0.000 0.912 39 D HN 0.133 nan 8.370 nan 0.000 0.524 40 Q N -0.415 119.390 119.800 0.009 0.000 2.432 40 Q HA 0.123 4.464 4.340 0.001 0.000 0.205 40 Q C 0.217 176.223 176.000 0.011 0.000 0.945 40 Q CA 0.467 56.275 55.803 0.009 0.000 0.924 40 Q CB 0.243 28.986 28.738 0.008 0.000 1.016 40 Q HN 0.426 nan 8.270 nan 0.000 0.503 41 Q N 0.484 120.291 119.800 0.011 0.000 2.241 41 Q HA 0.382 4.722 4.340 0.001 0.000 0.254 41 Q C -0.668 175.340 176.000 0.013 0.000 0.917 41 Q CA -0.475 55.335 55.803 0.012 0.000 0.919 41 Q CB 1.298 30.042 28.738 0.010 0.000 1.237 41 Q HN -0.093 nan 8.270 nan 0.000 0.434 42 R N 2.450 122.960 120.500 0.016 0.000 2.534 42 R HA 0.524 4.865 4.340 0.001 0.000 0.301 42 R C -0.954 175.358 176.300 0.021 0.000 0.961 42 R CA -0.599 55.511 56.100 0.016 0.000 0.871 42 R CB 1.161 31.471 30.300 0.017 0.000 1.170 42 R HN 0.580 nan 8.270 nan 0.000 0.446 43 L N 4.006 125.236 121.223 0.012 0.000 2.329 43 L HA 0.545 4.885 4.340 0.001 0.000 0.279 43 L C -0.397 176.482 176.870 0.016 0.000 1.014 43 L CA -0.928 53.921 54.840 0.016 0.000 0.814 43 L CB 1.500 43.554 42.059 -0.009 0.000 1.257 43 L HN 0.283 nan 8.230 nan 0.000 0.424 44 I N 3.305 123.918 120.570 0.072 0.000 2.498 44 I HA 0.410 4.581 4.170 0.001 0.000 0.290 44 I C -0.872 175.363 176.117 0.197 0.000 1.032 44 I CA -0.542 60.809 61.300 0.085 0.000 1.073 44 I CB 1.683 39.733 38.000 0.084 0.000 1.251 44 I HN 0.328 nan 8.210 nan 0.000 0.426 45 F N 5.413 125.332 119.950 -0.053 0.000 2.539 45 F HA 0.687 5.214 4.527 0.000 0.000 0.318 45 F C 0.607 176.402 175.800 -0.009 0.000 1.135 45 F CA -0.487 57.507 58.000 -0.011 0.000 0.915 45 F CB 1.775 40.729 39.000 -0.077 0.000 1.176 45 F HN 0.728 nan 8.300 nan 0.000 0.440 46 A N 3.806 126.264 122.820 -0.603 0.000 2.869 46 A HA 0.152 4.473 4.320 0.001 0.000 0.280 46 A C 1.651 179.103 177.584 -0.221 0.000 1.458 46 A CA 1.403 53.130 52.037 -0.517 0.000 0.776 46 A CB -2.227 16.368 19.000 -0.675 0.000 1.028 46 A HN 2.748 nan 8.150 nan 0.000 0.547 47 G N -1.607 107.102 108.800 -0.151 0.000 2.189 47 G HA2 -0.317 3.643 3.960 0.001 0.000 0.267 47 G HA3 -0.317 3.643 3.960 0.001 0.000 0.267 47 G C 0.100 174.968 174.900 -0.054 0.000 0.975 47 G CA 1.573 46.615 45.100 -0.097 0.000 0.644 47 G HN 1.759 nan 8.290 nan 0.000 0.537 48 K N 0.574 120.950 120.400 -0.040 0.000 2.244 48 K HA 0.506 4.826 4.320 0.001 0.000 0.260 48 K C 0.029 176.613 176.600 -0.027 0.000 0.951 48 K CA -0.682 55.597 56.287 -0.013 0.000 0.826 48 K CB 0.983 33.494 32.500 0.018 0.000 1.108 48 K HN 0.218 nan 8.250 nan 0.000 0.433 49 Q N 5.076 124.866 119.800 -0.017 0.000 2.296 49 Q HA 0.190 4.531 4.340 0.001 0.000 0.262 49 Q C -0.799 175.166 176.000 -0.058 0.000 0.981 49 Q CA -0.420 55.368 55.803 -0.025 0.000 0.905 49 Q CB 0.675 29.414 28.738 0.001 0.000 1.186 49 Q HN 0.562 nan 8.270 nan 0.000 0.399 50 L N 3.481 124.626 121.223 -0.130 0.000 2.350 50 L HA 0.347 4.687 4.340 0.001 0.000 0.275 50 L C 0.058 176.937 176.870 0.014 0.000 1.099 50 L CA -0.264 54.440 54.840 -0.226 0.000 0.808 50 L CB 0.959 42.800 42.059 -0.363 0.000 1.149 50 L HN 0.628 nan 8.230 nan 0.000 0.442 51 E N 1.032 121.337 120.200 0.176 0.000 2.179 51 E HA 0.089 4.439 4.350 0.001 0.000 0.275 51 E C -0.312 176.371 176.600 0.138 0.000 0.945 51 E CA -0.730 55.758 56.400 0.148 0.000 0.792 51 E CB 1.839 31.633 29.700 0.158 0.000 1.125 51 E HN 0.497 nan 8.360 nan 0.000 0.397 52 D N 2.354 122.802 120.400 0.081 0.000 2.190 52 D HA -0.131 4.509 4.640 0.001 0.000 0.200 52 D C 1.644 177.978 176.300 0.058 0.000 0.992 52 D CA 1.237 55.273 54.000 0.060 0.000 0.854 52 D CB -0.020 40.803 40.800 0.038 0.000 0.936 52 D HN 0.677 nan 8.370 nan 0.000 0.462 53 G N -0.686 108.148 108.800 0.055 0.000 3.042 53 G HA2 -0.003 3.958 3.960 0.001 0.000 0.212 53 G HA3 -0.003 3.958 3.960 0.001 0.000 0.212 53 G C 0.739 175.656 174.900 0.027 0.000 1.166 53 G CA -0.241 44.879 45.100 0.034 0.000 0.767 53 G HN 0.117 nan 8.290 nan 0.000 0.546 54 R N 0.126 120.659 120.500 0.055 0.000 2.596 54 R HA 0.522 4.863 4.340 0.001 0.000 0.267 54 R C 0.266 176.591 176.300 0.042 0.000 1.026 54 R CA -0.237 55.863 56.100 0.000 0.000 1.087 54 R CB 0.845 31.094 30.300 -0.086 0.000 1.132 54 R HN 0.198 nan 8.270 nan 0.000 0.531 55 T N -2.154 112.385 114.554 -0.026 0.000 2.936 55 T HA 0.287 4.638 4.350 0.001 0.000 0.282 55 T C 1.525 176.269 174.700 0.072 0.000 1.003 55 T CA -0.913 61.195 62.100 0.014 0.000 1.005 55 T CB 0.772 69.627 68.868 -0.021 0.000 1.097 55 T HN 0.418 nan 8.240 nan 0.000 0.532 56 L N 1.015 122.270 121.223 0.053 0.000 2.046 56 L HA -0.097 4.244 4.340 0.001 0.000 0.208 56 L C 3.141 180.023 176.870 0.020 0.000 1.077 56 L CA 1.750 56.614 54.840 0.038 0.000 0.747 56 L CB -0.834 41.203 42.059 -0.036 0.000 0.896 56 L HN 0.938 nan 8.230 nan 0.000 0.432 57 S N -1.327 114.367 115.700 -0.010 0.000 2.423 57 S HA -0.166 4.305 4.470 0.001 0.000 0.231 57 S C 1.534 176.115 174.600 -0.031 0.000 1.014 57 S CA 0.996 59.185 58.200 -0.017 0.000 0.965 57 S CB -0.380 62.806 63.200 -0.023 0.000 0.785 57 S HN 0.348 nan 8.310 nan 0.000 0.495 58 D N 1.126 121.473 120.400 -0.088 0.000 2.149 58 D HA -0.094 4.546 4.640 0.001 0.000 0.198 58 D C 1.035 177.208 176.300 -0.211 0.000 0.990 58 D CA 1.265 55.142 54.000 -0.205 0.000 0.839 58 D CB -0.383 40.180 40.800 -0.395 0.000 0.948 58 D HN 0.654 nan 8.370 nan 0.000 0.460 59 Y N -0.260 120.047 120.300 0.012 0.000 2.461 59 Y HA 0.047 4.597 4.550 0.001 0.000 0.277 59 Y C 0.651 176.604 175.900 0.089 0.000 1.182 59 Y CA -0.402 57.732 58.100 0.057 0.000 1.276 59 Y CB 0.130 38.614 38.460 0.040 0.000 1.087 59 Y HN -0.162 nan 8.280 nan 0.000 0.519 60 N N 1.035 119.828 118.700 0.155 0.000 2.735 60 N HA -0.234 4.507 4.740 0.001 0.000 0.248 60 N C -0.867 174.696 175.510 0.089 0.000 1.083 60 N CA 0.384 53.514 53.050 0.134 0.000 0.703 60 N CB -1.474 37.122 38.487 0.183 0.000 1.005 60 N HN 0.388 nan 8.380 nan 0.000 0.550 61 I N 0.917 121.436 120.570 -0.085 0.000 2.352 61 I HA 0.123 4.294 4.170 0.001 0.000 0.290 61 I C 0.625 176.651 176.117 -0.150 0.000 1.036 61 I CA -0.289 60.802 61.300 -0.348 0.000 1.336 61 I CB 0.938 38.628 38.000 -0.515 0.000 1.407 61 I HN 0.087 nan 8.210 nan 0.000 0.497 62 Q N 5.364 125.105 119.800 -0.098 0.000 2.378 62 Q HA 0.323 4.663 4.340 0.001 0.000 0.276 62 Q C -0.402 175.560 176.000 -0.064 0.000 1.083 62 Q CA -1.074 54.703 55.803 -0.042 0.000 0.856 62 Q CB 1.384 30.131 28.738 0.016 0.000 1.383 62 Q HN 0.437 nan 8.270 nan 0.000 0.458 63 K N 1.075 121.441 120.400 -0.058 0.000 2.530 63 K HA -0.166 4.154 4.320 0.001 0.000 0.280 63 K C -0.519 176.039 176.600 -0.069 0.000 1.004 63 K CA 1.001 57.239 56.287 -0.082 0.000 1.071 63 K CB 0.118 32.584 32.500 -0.057 0.000 0.876 63 K HN 0.649 nan 8.250 nan 0.000 0.487 64 E N 0.575 120.681 120.200 -0.157 0.000 3.496 64 E HA -0.190 4.161 4.350 0.001 0.000 0.300 64 E C -0.772 175.891 176.600 0.105 0.000 0.877 64 E CA 0.772 57.106 56.400 -0.111 0.000 1.050 64 E CB -1.181 28.549 29.700 0.050 0.000 1.532 64 E HN 0.656 nan 8.360 nan 0.000 0.447 65 S N 0.385 116.112 115.700 0.045 0.000 2.579 65 S HA 0.277 4.748 4.470 0.001 0.000 0.275 65 S C 0.255 174.977 174.600 0.202 0.000 1.345 65 S CA 0.049 58.337 58.200 0.147 0.000 1.031 65 S CB 1.179 64.364 63.200 -0.025 0.000 0.892 65 S HN 0.163 nan 8.310 nan 0.000 0.529 66 T N 3.363 118.098 114.554 0.301 0.000 2.792 66 T HA 0.487 4.837 4.350 0.001 0.000 0.280 66 T C -0.357 174.459 174.700 0.194 0.000 0.990 66 T CA -0.509 61.722 62.100 0.217 0.000 0.960 66 T CB 0.386 69.339 68.868 0.142 0.000 0.939 66 T HN 0.328 nan 8.240 nan 0.000 0.439 67 L N 3.244 124.499 121.223 0.052 0.000 2.344 67 L HA 0.538 4.879 4.340 0.001 0.000 0.272 67 L C 0.263 177.024 176.870 -0.182 0.000 1.035 67 L CA -1.147 53.729 54.840 0.061 0.000 0.807 67 L CB 0.958 43.028 42.059 0.017 0.000 1.237 67 L HN 0.546 nan 8.230 nan 0.000 0.442 68 H N 2.589 121.710 119.070 0.084 0.000 2.459 68 H HA 0.326 4.882 4.556 0.001 0.000 0.332 68 H C -0.907 174.439 175.328 0.030 0.000 1.094 68 H CA -0.749 55.328 56.048 0.048 0.000 1.224 68 H CB 2.740 32.521 29.762 0.033 0.000 1.449 68 H HN 0.225 nan 8.280 nan 0.000 0.484 69 L N 4.548 125.821 121.223 0.084 0.000 2.265 69 L HA 0.288 4.629 4.340 0.001 0.000 0.289 69 L C -0.981 175.926 176.870 0.061 0.000 1.033 69 L CA -0.469 54.404 54.840 0.055 0.000 0.814 69 L CB 0.871 42.947 42.059 0.028 0.000 1.203 69 L HN 0.292 nan 8.230 nan 0.000 0.423 70 V N 6.316 126.260 119.914 0.050 0.000 2.417 70 V HA 0.433 4.554 4.120 0.001 0.000 0.291 70 V C -0.344 175.765 176.094 0.025 0.000 1.024 70 V CA -0.693 61.630 62.300 0.038 0.000 0.861 70 V CB 1.659 33.501 31.823 0.033 0.000 0.985 70 V HN 0.503 nan 8.190 nan 0.000 0.436 71 L N 4.907 126.142 121.223 0.021 0.000 2.289 71 L HA 0.485 4.826 4.340 0.001 0.000 0.285 71 L C 0.579 177.457 176.870 0.013 0.000 1.049 71 L CA -0.001 54.849 54.840 0.015 0.000 0.804 71 L CB 1.083 43.150 42.059 0.014 0.000 1.195 71 L HN 0.596 nan 8.230 nan 0.000 0.428 72 R N 2.477 122.984 120.500 0.011 0.000 2.522 72 R HA 0.076 4.416 4.340 0.001 0.000 0.284 72 R C -0.547 175.757 176.300 0.008 0.000 1.032 72 R CA -0.775 55.331 56.100 0.009 0.000 1.049 72 R CB 0.333 30.639 30.300 0.009 0.000 0.956 72 R HN 0.375 nan 8.270 nan 0.000 0.422 73 L N 5.325 126.552 121.223 0.007 0.000 2.700 73 L HA -0.041 4.299 4.340 0.001 0.000 0.272 73 L C 1.028 177.902 176.870 0.006 0.000 1.176 73 L CA 1.123 55.966 54.840 0.006 0.000 0.961 73 L CB -0.367 41.694 42.059 0.005 0.000 1.249 73 L HN 0.526 nan 8.230 nan 0.000 0.487 74 R N 3.614 124.118 120.500 0.005 0.000 2.486 74 R HA 0.195 4.535 4.340 0.001 0.000 0.303 74 R C 1.088 177.391 176.300 0.004 0.000 0.958 74 R CA 0.949 57.052 56.100 0.005 0.000 1.077 74 R CB -0.051 30.252 30.300 0.005 0.000 0.921 74 R HN 0.911 nan 8.270 nan 0.000 0.406 75 G N 2.737 111.540 108.800 0.004 0.000 2.198 75 G HA2 -0.201 3.760 3.960 0.001 0.000 0.260 75 G HA3 -0.201 3.760 3.960 0.001 0.000 0.260 75 G C 0.541 175.443 174.900 0.004 0.000 1.025 75 G CA 0.312 45.414 45.100 0.004 0.000 0.769 75 G HN 1.378 nan 8.290 nan 0.000 0.507 76 G N 0.000 108.803 108.800 0.004 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 76 G CA 0.000 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925