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 1ubi_1_A 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 0.000 176.230 176.300 -0.117 0.000 0.000 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.000 1 M CB 0.000 32.561 32.600 -0.065 0.000 0.000 2 Q N 3.172 122.882 119.800 -0.149 0.000 2.256 2 Q HA 0.784 5.124 4.340 0.001 0.000 0.254 2 Q C -1.332 174.445 176.000 -0.372 0.000 0.916 2 Q CA -0.692 54.953 55.803 -0.263 0.000 0.932 2 Q CB 1.290 29.862 28.738 -0.277 0.000 1.207 2 Q HN 0.700 nan 8.270 nan 0.000 0.426 3 I N -0.561 119.737 120.570 -0.453 0.000 2.892 3 I HA 0.613 4.784 4.170 0.001 0.000 0.306 3 I C -1.418 174.324 176.117 -0.625 0.000 1.078 3 I CA -1.214 59.819 61.300 -0.444 0.000 1.032 3 I CB 1.747 39.619 38.000 -0.213 0.000 1.229 3 I HN 0.396 nan 8.210 nan 0.000 0.435 4 F N 2.956 122.881 119.950 -0.043 0.000 2.458 4 F HA 0.647 5.175 4.527 0.000 0.000 0.336 4 F C -0.193 175.567 175.800 -0.068 0.000 1.114 4 F CA -0.971 57.000 58.000 -0.047 0.000 0.987 4 F CB 2.071 41.045 39.000 -0.042 0.000 1.130 4 F HN 0.105 nan 8.300 nan 0.000 0.458 5 V N 3.555 123.526 119.914 0.095 0.000 2.326 5 V HA 0.272 4.392 4.120 0.001 0.000 0.281 5 V C -0.142 175.966 176.094 0.022 0.000 1.015 5 V CA -1.094 61.221 62.300 0.024 0.000 0.823 5 V CB 1.205 33.029 31.823 0.002 0.000 1.009 5 V HN 0.637 nan 8.190 nan 0.000 0.436 6 K N 3.658 124.035 120.400 -0.037 0.000 2.276 6 K HA 0.449 4.770 4.320 0.001 0.000 0.285 6 K C 0.458 177.076 176.600 0.030 0.000 1.062 6 K CA -0.231 56.041 56.287 -0.025 0.000 0.918 6 K CB 1.050 33.485 32.500 -0.108 0.000 1.055 6 K HN 0.848 nan 8.250 nan 0.000 0.477 7 T N 0.616 115.195 114.554 0.041 0.000 2.897 7 T HA 0.240 4.590 4.350 0.001 0.000 0.278 7 T C 1.421 176.156 174.700 0.058 0.000 0.981 7 T CA -0.844 61.285 62.100 0.049 0.000 0.973 7 T CB 0.673 69.561 68.868 0.034 0.000 1.092 7 T HN 0.553 nan 8.240 nan 0.000 0.543 8 L N 0.849 122.102 121.223 0.050 0.000 2.465 8 L HA 0.048 4.388 4.340 0.001 0.000 0.224 8 L C 2.600 179.488 176.870 0.030 0.000 1.145 8 L CA 1.294 56.159 54.840 0.042 0.000 0.834 8 L CB -0.701 41.377 42.059 0.032 0.000 0.944 8 L HN 0.988 nan 8.230 nan 0.000 0.451 9 T N -4.297 110.273 114.554 0.026 0.000 3.086 9 T HA 0.236 4.586 4.350 0.001 0.000 0.250 9 T C 1.343 176.054 174.700 0.018 0.000 1.074 9 T CA 0.437 62.548 62.100 0.019 0.000 0.988 9 T CB 0.580 69.458 68.868 0.016 0.000 0.988 9 T HN 0.413 nan 8.240 nan 0.000 0.530 10 G N 1.267 110.081 108.800 0.023 0.000 2.141 10 G HA2 -0.235 3.726 3.960 0.001 0.000 0.242 10 G HA3 -0.235 3.726 3.960 0.001 0.000 0.242 10 G C -0.157 174.752 174.900 0.016 0.000 0.982 10 G CA 0.149 45.260 45.100 0.018 0.000 0.662 10 G HN 0.806 nan 8.290 nan 0.000 0.527 11 K N 0.830 121.242 120.400 0.020 0.000 2.185 11 K HA 0.587 4.908 4.320 0.001 0.000 0.269 11 K C -0.626 175.990 176.600 0.027 0.000 0.987 11 K CA -0.305 55.995 56.287 0.021 0.000 0.865 11 K CB 0.839 33.351 32.500 0.020 0.000 1.090 11 K HN 0.035 nan 8.250 nan 0.000 0.450 12 T N 5.070 119.644 114.554 0.034 0.000 2.779 12 T HA 0.335 4.685 4.350 0.001 0.000 0.280 12 T C -0.324 174.426 174.700 0.082 0.000 0.987 12 T CA -0.652 61.482 62.100 0.057 0.000 0.966 12 T CB 0.568 69.468 68.868 0.053 0.000 0.933 12 T HN 0.626 nan 8.240 nan 0.000 0.442 13 I N 2.993 123.611 120.570 0.080 0.000 2.412 13 I HA 0.646 4.816 4.170 0.001 0.000 0.296 13 I C 0.143 176.297 176.117 0.063 0.000 0.987 13 I CA -0.565 60.772 61.300 0.061 0.000 1.180 13 I CB 1.658 39.673 38.000 0.025 0.000 1.340 13 I HN 0.645 nan 8.210 nan 0.000 0.455 14 T N 6.175 120.747 114.554 0.030 0.000 2.837 14 T HA 0.616 4.966 4.350 0.001 0.000 0.285 14 T C -0.485 174.146 174.700 -0.115 0.000 0.984 14 T CA -0.684 61.364 62.100 -0.086 0.000 1.049 14 T CB 1.333 70.154 68.868 -0.079 0.000 0.947 14 T HN 0.588 nan 8.240 nan 0.000 0.472 15 L N 1.893 123.005 121.223 -0.184 0.000 2.370 15 L HA 0.538 4.878 4.340 0.001 0.000 0.266 15 L C 0.006 176.783 176.870 -0.156 0.000 1.002 15 L CA -0.965 53.793 54.840 -0.136 0.000 0.818 15 L CB 2.486 44.478 42.059 -0.112 0.000 1.325 15 L HN 0.739 nan 8.230 nan 0.000 0.418 16 E N 2.398 122.533 120.200 -0.109 0.000 2.092 16 E HA 0.481 4.831 4.350 0.001 0.000 0.271 16 E C -1.081 175.470 176.600 -0.082 0.000 0.919 16 E CA -0.350 55.990 56.400 -0.100 0.000 0.760 16 E CB 2.242 31.896 29.700 -0.076 0.000 1.106 16 E HN 0.376 nan 8.360 nan 0.000 0.408 17 V N -0.063 119.798 119.914 -0.088 0.000 3.160 17 V HA 0.577 4.698 4.120 0.001 0.000 0.310 17 V C -0.775 175.282 176.094 -0.062 0.000 1.181 17 V CA -1.004 61.253 62.300 -0.071 0.000 1.047 17 V CB 2.518 34.293 31.823 -0.079 0.000 1.068 17 V HN 0.384 nan 8.190 nan 0.000 0.441 18 E N 1.619 121.789 120.200 -0.049 0.000 2.212 18 E HA 0.463 4.813 4.350 0.001 0.000 0.268 18 E C -2.296 174.281 176.600 -0.039 0.000 0.902 18 E CA -2.108 54.267 56.400 -0.041 0.000 0.779 18 E CB 2.210 31.892 29.700 -0.031 0.000 1.172 18 E HN 0.548 nan 8.360 nan 0.000 0.409 19 P HA -0.143 nan 4.420 nan 0.000 0.223 19 P C 0.970 178.257 177.300 -0.022 0.000 1.144 19 P CA 1.135 64.215 63.100 -0.033 0.000 0.783 19 P CB 0.179 31.862 31.700 -0.028 0.000 0.771 20 S N -2.762 112.926 115.700 -0.021 0.000 2.603 20 S HA 0.023 4.493 4.470 0.001 0.000 0.220 20 S C 0.674 175.267 174.600 -0.013 0.000 0.967 20 S CA -0.156 58.035 58.200 -0.016 0.000 0.920 20 S CB -0.709 62.482 63.200 -0.015 0.000 0.773 20 S HN 0.029 nan 8.310 nan 0.000 0.529 21 D N 3.607 123.998 120.400 -0.016 0.000 2.382 21 D HA 0.266 4.907 4.640 0.001 0.000 0.245 21 D C 0.660 176.959 176.300 -0.001 0.000 1.120 21 D CA 0.369 54.361 54.000 -0.013 0.000 0.890 21 D CB 1.369 42.156 40.800 -0.023 0.000 1.201 21 D HN 0.436 nan 8.370 nan 0.000 0.433 22 T N -0.856 113.700 114.554 0.004 0.000 2.849 22 T HA 0.178 4.528 4.350 0.001 0.000 0.284 22 T C 1.750 176.462 174.700 0.020 0.000 1.004 22 T CA -0.837 61.274 62.100 0.018 0.000 1.021 22 T CB 0.752 69.629 68.868 0.015 0.000 1.013 22 T HN 0.118 nan 8.240 nan 0.000 0.527 23 I N 0.487 121.082 120.570 0.042 0.000 2.286 23 I HA -0.094 4.076 4.170 0.001 0.000 0.248 23 I C 2.572 178.697 176.117 0.013 0.000 1.115 23 I CA 1.403 62.720 61.300 0.029 0.000 1.392 23 I CB -1.419 36.614 38.000 0.054 0.000 1.065 23 I HN 0.915 nan 8.210 nan 0.000 0.418 24 E N 1.162 121.373 120.200 0.017 0.000 2.085 24 E HA -0.299 4.051 4.350 0.001 0.000 0.194 24 E C 1.963 178.564 176.600 0.002 0.000 0.994 24 E CA 1.735 58.141 56.400 0.010 0.000 0.801 24 E CB -0.046 29.661 29.700 0.012 0.000 0.743 24 E HN 0.436 nan 8.360 nan 0.000 0.453 25 N N -0.139 118.561 118.700 -0.000 0.000 2.216 25 N HA -0.125 4.615 4.740 0.001 0.000 0.183 25 N C 1.727 177.229 175.510 -0.013 0.000 1.017 25 N CA 1.256 54.301 53.050 -0.007 0.000 0.861 25 N CB -0.073 38.408 38.487 -0.009 0.000 0.986 25 N HN 0.005 nan 8.380 nan 0.000 0.428 26 V N 0.918 120.823 119.914 -0.016 0.000 2.343 26 V HA -0.189 3.931 4.120 0.001 0.000 0.247 26 V C 2.208 178.290 176.094 -0.021 0.000 1.051 26 V CA 1.624 63.908 62.300 -0.026 0.000 1.036 26 V CB -0.473 31.329 31.823 -0.035 0.000 0.654 26 V HN 0.369 nan 8.190 nan 0.000 0.451 27 K N 0.175 120.567 120.400 -0.013 0.000 2.147 27 K HA -0.118 4.202 4.320 0.001 0.000 0.205 27 K C 2.257 178.852 176.600 -0.008 0.000 1.049 27 K CA 1.400 57.682 56.287 -0.009 0.000 0.936 27 K CB -0.363 32.136 32.500 -0.003 0.000 0.722 27 K HN 0.493 nan 8.250 nan 0.000 0.446 28 A N 1.757 124.572 122.820 -0.008 0.000 1.930 28 A HA -0.168 4.152 4.320 0.001 0.000 0.217 28 A C 1.835 179.413 177.584 -0.011 0.000 1.175 28 A CA 1.358 53.391 52.037 -0.008 0.000 0.627 28 A CB -0.197 18.799 19.000 -0.007 0.000 0.815 28 A HN 0.176 nan 8.150 nan 0.000 0.443 29 K N -0.329 120.062 120.400 -0.015 0.000 2.057 29 K HA -0.027 4.293 4.320 0.001 0.000 0.207 29 K C 1.722 178.312 176.600 -0.017 0.000 1.049 29 K CA 1.509 57.784 56.287 -0.019 0.000 0.931 29 K CB -0.348 32.135 32.500 -0.028 0.000 0.714 29 K HN 0.515 nan 8.250 nan 0.000 0.440 30 I N 1.190 121.751 120.570 -0.016 0.000 2.226 30 I HA -0.302 3.868 4.170 0.001 0.000 0.245 30 I C 2.824 178.937 176.117 -0.007 0.000 1.100 30 I CA 1.223 62.517 61.300 -0.011 0.000 1.374 30 I CB -0.215 37.779 38.000 -0.009 0.000 1.057 30 I HN 0.287 nan 8.210 nan 0.000 0.413 31 Q N 0.852 120.648 119.800 -0.006 0.000 2.084 31 Q HA -0.284 4.057 4.340 0.001 0.000 0.202 31 Q C 1.767 177.764 176.000 -0.004 0.000 0.978 31 Q CA 2.121 57.922 55.803 -0.003 0.000 0.844 31 Q CB -0.023 28.713 28.738 -0.002 0.000 0.898 31 Q HN 0.391 nan 8.270 nan 0.000 0.426 32 D N 0.107 120.504 120.400 -0.006 0.000 2.149 32 D HA -0.193 4.447 4.640 0.001 0.000 0.198 32 D C 1.748 178.044 176.300 -0.006 0.000 0.990 32 D CA 1.823 55.819 54.000 -0.007 0.000 0.839 32 D CB 0.098 40.893 40.800 -0.009 0.000 0.948 32 D HN 0.428 nan 8.370 nan 0.000 0.460 33 K N -0.723 119.673 120.400 -0.007 0.000 2.284 33 K HA 0.108 4.428 4.320 0.001 0.000 0.198 33 K C 1.338 177.936 176.600 -0.002 0.000 1.048 33 K CA 0.694 56.977 56.287 -0.006 0.000 0.987 33 K CB 0.388 32.882 32.500 -0.009 0.000 0.800 33 K HN -0.078 nan 8.250 nan 0.000 0.486 34 E N -0.153 120.047 120.200 -0.001 0.000 2.514 34 E HA 0.120 4.471 4.350 0.001 0.000 0.215 34 E C 0.654 177.256 176.600 0.002 0.000 0.946 34 E CA 0.575 56.977 56.400 0.002 0.000 1.038 34 E CB 1.454 31.156 29.700 0.004 0.000 1.069 34 E HN 0.526 nan 8.360 nan 0.000 0.503 35 G N 2.212 111.013 108.800 0.001 0.000 2.159 35 G HA2 -0.283 3.677 3.960 0.001 0.000 0.256 35 G HA3 -0.283 3.677 3.960 0.001 0.000 0.256 35 G C 0.342 175.243 174.900 0.002 0.000 0.977 35 G CA 0.224 45.325 45.100 0.001 0.000 0.652 35 G HN 0.236 nan 8.290 nan 0.000 0.531 36 I N 2.938 123.509 120.570 0.003 0.000 2.436 36 I HA 0.258 4.428 4.170 0.001 0.000 0.289 36 I C -1.660 174.459 176.117 0.003 0.000 1.083 36 I CA -2.092 59.211 61.300 0.004 0.000 1.372 36 I CB 0.877 38.881 38.000 0.006 0.000 1.408 36 I HN -0.114 nan 8.210 nan 0.000 0.516 37 P HA 0.056 nan 4.420 nan 0.000 0.265 37 P C -2.094 175.209 177.300 0.004 0.000 1.193 37 P CA -1.281 61.821 63.100 0.003 0.000 0.765 37 P CB 0.035 31.737 31.700 0.004 0.000 0.823 38 P HA -0.211 nan 4.420 nan 0.000 0.218 38 P C 1.204 178.507 177.300 0.005 0.000 1.148 38 P CA 1.475 64.577 63.100 0.004 0.000 0.822 38 P CB -0.200 31.502 31.700 0.003 0.000 0.784 39 D N 0.010 120.413 120.400 0.006 0.000 2.309 39 D HA -0.192 4.449 4.640 0.001 0.000 0.212 39 D C 1.359 177.664 176.300 0.007 0.000 0.968 39 D CA 1.005 55.010 54.000 0.007 0.000 0.882 39 D CB -0.131 40.672 40.800 0.006 0.000 0.918 39 D HN 0.274 nan 8.370 nan 0.000 0.503 40 Q N -0.373 119.431 119.800 0.007 0.000 2.408 40 Q HA 0.089 4.430 4.340 0.001 0.000 0.205 40 Q C 0.334 176.340 176.000 0.009 0.000 0.919 40 Q CA 0.057 55.865 55.803 0.008 0.000 0.932 40 Q CB 0.492 29.235 28.738 0.007 0.000 1.058 40 Q HN 0.416 nan 8.270 nan 0.000 0.517 41 Q N 1.473 121.279 119.800 0.009 0.000 2.286 41 Q HA 0.300 4.640 4.340 0.001 0.000 0.257 41 Q C -0.473 175.534 176.000 0.011 0.000 0.941 41 Q CA -0.021 55.788 55.803 0.010 0.000 0.912 41 Q CB 1.121 29.863 28.738 0.007 0.000 1.192 41 Q HN 0.014 nan 8.270 nan 0.000 0.410 42 R N 3.780 124.289 120.500 0.014 0.000 2.422 42 R HA 0.357 4.698 4.340 0.001 0.000 0.307 42 R C -1.505 174.807 176.300 0.020 0.000 1.004 42 R CA -0.368 55.740 56.100 0.014 0.000 0.882 42 R CB 0.542 30.851 30.300 0.015 0.000 1.164 42 R HN 0.593 nan 8.270 nan 0.000 0.489 43 L N 6.209 127.437 121.223 0.008 0.000 2.289 43 L HA 0.507 4.847 4.340 0.001 0.000 0.285 43 L C -0.304 176.575 176.870 0.015 0.000 1.049 43 L CA -0.692 54.155 54.840 0.011 0.000 0.804 43 L CB 1.536 43.583 42.059 -0.020 0.000 1.195 43 L HN 0.549 nan 8.230 nan 0.000 0.428 44 I N 3.330 123.946 120.570 0.077 0.000 2.465 44 I HA 0.435 4.606 4.170 0.001 0.000 0.291 44 I C -0.989 175.254 176.117 0.211 0.000 1.014 44 I CA -0.412 60.947 61.300 0.099 0.000 1.093 44 I CB 2.001 40.051 38.000 0.084 0.000 1.267 44 I HN 0.357 nan 8.210 nan 0.000 0.431 45 F N 5.595 125.528 119.950 -0.028 0.000 2.573 45 F HA 0.639 5.166 4.527 0.000 0.000 0.316 45 F C 0.476 176.280 175.800 0.006 0.000 1.148 45 F CA -0.544 57.455 58.000 -0.001 0.000 0.940 45 F CB 1.840 40.798 39.000 -0.071 0.000 1.214 45 F HN 0.668 nan 8.300 nan 0.000 0.448 46 A N 3.850 126.282 122.820 -0.646 0.000 2.745 46 A HA 0.136 4.456 4.320 0.001 0.000 0.296 46 A C 1.619 179.101 177.584 -0.170 0.000 1.500 46 A CA 1.549 53.298 52.037 -0.481 0.000 0.766 46 A CB -2.203 16.460 19.000 -0.560 0.000 1.030 46 A HN 2.749 nan 8.150 nan 0.000 0.489 47 G N -1.925 106.806 108.800 -0.116 0.000 2.168 47 G HA2 -0.301 3.659 3.960 0.001 0.000 0.263 47 G HA3 -0.301 3.659 3.960 0.001 0.000 0.263 47 G C 0.049 174.939 174.900 -0.017 0.000 0.977 47 G CA 1.234 46.298 45.100 -0.061 0.000 0.659 47 G HN 1.253 nan 8.290 nan 0.000 0.533 48 K N -0.026 120.375 120.400 0.003 0.000 2.207 48 K HA 0.486 4.806 4.320 0.001 0.000 0.255 48 K C 0.016 176.615 176.600 -0.003 0.000 0.941 48 K CA -0.686 55.620 56.287 0.032 0.000 0.825 48 K CB 1.830 34.389 32.500 0.099 0.000 1.119 48 K HN 0.214 nan 8.250 nan 0.000 0.430 49 Q N 3.567 123.372 119.800 0.008 0.000 2.295 49 Q HA 0.194 4.535 4.340 0.001 0.000 0.259 49 Q C -0.826 175.148 176.000 -0.043 0.000 0.976 49 Q CA -0.436 55.361 55.803 -0.010 0.000 0.923 49 Q CB 0.534 29.280 28.738 0.013 0.000 1.185 49 Q HN 0.474 nan 8.270 nan 0.000 0.410 50 L N 3.411 124.554 121.223 -0.133 0.000 2.367 50 L HA 0.246 4.586 4.340 0.001 0.000 0.275 50 L C 0.252 177.124 176.870 0.003 0.000 1.129 50 L CA -0.005 54.699 54.840 -0.228 0.000 0.839 50 L CB 0.559 42.405 42.059 -0.356 0.000 1.133 50 L HN 0.648 nan 8.230 nan 0.000 0.453 51 E N 1.641 121.938 120.200 0.162 0.000 2.197 51 E HA 0.051 4.401 4.350 0.001 0.000 0.281 51 E C 0.128 176.802 176.600 0.123 0.000 0.995 51 E CA -0.643 55.843 56.400 0.143 0.000 0.808 51 E CB 1.186 30.984 29.700 0.163 0.000 1.093 51 E HN 0.514 nan 8.360 nan 0.000 0.394 52 D N 3.320 123.763 120.400 0.070 0.000 2.133 52 D HA -0.189 4.452 4.640 0.001 0.000 0.192 52 D C 1.570 177.902 176.300 0.053 0.000 1.001 52 D CA 1.688 55.718 54.000 0.051 0.000 0.844 52 D CB -0.222 40.597 40.800 0.032 0.000 0.944 52 D HN 0.705 nan 8.370 nan 0.000 0.447 53 G N 0.326 109.158 108.800 0.052 0.000 2.572 53 G HA2 -0.127 3.834 3.960 0.001 0.000 0.216 53 G HA3 -0.127 3.834 3.960 0.001 0.000 0.216 53 G C 0.901 175.824 174.900 0.038 0.000 1.133 53 G CA -0.001 45.120 45.100 0.037 0.000 0.791 53 G HN 0.099 nan 8.290 nan 0.000 0.538 54 R N 0.486 121.029 120.500 0.071 0.000 2.577 54 R HA 0.387 4.728 4.340 0.001 0.000 0.269 54 R C 0.440 176.789 176.300 0.081 0.000 1.084 54 R CA 0.009 56.142 56.100 0.054 0.000 1.163 54 R CB 0.165 30.493 30.300 0.046 0.000 1.100 54 R HN 0.223 nan 8.270 nan 0.000 0.547 55 T N -2.607 111.969 114.554 0.037 0.000 2.936 55 T HA 0.325 4.675 4.350 0.001 0.000 0.282 55 T C 1.694 176.456 174.700 0.102 0.000 1.003 55 T CA -0.903 61.225 62.100 0.046 0.000 1.005 55 T CB 0.797 69.668 68.868 0.003 0.000 1.097 55 T HN 0.437 nan 8.240 nan 0.000 0.532 56 L N 1.121 122.384 121.223 0.067 0.000 2.131 56 L HA -0.078 4.262 4.340 0.001 0.000 0.210 56 L C 3.108 180.006 176.870 0.047 0.000 1.092 56 L CA 1.527 56.402 54.840 0.058 0.000 0.759 56 L CB -0.800 41.235 42.059 -0.040 0.000 0.903 56 L HN 0.936 nan 8.230 nan 0.000 0.435 57 S N -1.167 114.538 115.700 0.009 0.000 2.402 57 S HA -0.181 4.289 4.470 0.001 0.000 0.229 57 S C 1.553 176.138 174.600 -0.025 0.000 1.021 57 S CA 1.096 59.291 58.200 -0.008 0.000 0.974 57 S CB -0.384 62.805 63.200 -0.017 0.000 0.800 57 S HN 0.362 nan 8.310 nan 0.000 0.484 58 D N 0.911 121.264 120.400 -0.077 0.000 2.182 58 D HA -0.079 4.562 4.640 0.001 0.000 0.201 58 D C 0.988 177.127 176.300 -0.269 0.000 0.986 58 D CA 1.195 55.062 54.000 -0.222 0.000 0.847 58 D CB -0.327 40.240 40.800 -0.388 0.000 0.942 58 D HN 0.620 nan 8.370 nan 0.000 0.467 59 Y N -0.018 120.288 120.300 0.010 0.000 2.457 59 Y HA 0.146 4.697 4.550 0.001 0.000 0.263 59 Y C 0.824 176.769 175.900 0.075 0.000 1.164 59 Y CA -0.148 57.984 58.100 0.054 0.000 1.274 59 Y CB -0.243 38.245 38.460 0.046 0.000 1.097 59 Y HN -0.057 nan 8.280 nan 0.000 0.523 60 N N 0.851 119.630 118.700 0.131 0.000 2.754 60 N HA -0.230 4.510 4.740 0.001 0.000 0.248 60 N C -0.777 174.780 175.510 0.079 0.000 1.093 60 N CA -0.077 53.037 53.050 0.106 0.000 0.699 60 N CB -1.018 37.552 38.487 0.138 0.000 1.016 60 N HN 0.280 nan 8.380 nan 0.000 0.552 61 I N 1.941 122.466 120.570 -0.074 0.000 2.421 61 I HA 0.021 4.192 4.170 0.001 0.000 0.291 61 I C 1.013 177.052 176.117 -0.130 0.000 1.089 61 I CA 0.394 61.508 61.300 -0.311 0.000 1.354 61 I CB 0.741 38.433 38.000 -0.512 0.000 1.413 61 I HN 0.152 nan 8.210 nan 0.000 0.513 62 Q N 5.687 125.460 119.800 -0.044 0.000 2.180 62 Q HA 0.321 4.661 4.340 0.001 0.000 0.241 62 Q C -0.220 175.775 176.000 -0.009 0.000 0.970 62 Q CA -1.130 54.671 55.803 -0.003 0.000 0.919 62 Q CB 1.594 30.359 28.738 0.045 0.000 1.222 62 Q HN 0.494 nan 8.270 nan 0.000 0.482 63 K N 0.250 120.648 120.400 -0.003 0.000 2.524 63 K HA -0.071 4.250 4.320 0.001 0.000 0.279 63 K C -0.503 176.121 176.600 0.040 0.000 0.993 63 K CA 0.356 56.639 56.287 -0.007 0.000 1.030 63 K CB 0.305 32.801 32.500 -0.006 0.000 0.891 63 K HN 0.621 nan 8.250 nan 0.000 0.488 64 E N -0.388 119.833 120.200 0.034 0.000 3.413 64 E HA -0.183 4.168 4.350 0.001 0.000 0.300 64 E C -0.931 175.840 176.600 0.285 0.000 0.891 64 E CA 0.940 57.459 56.400 0.198 0.000 1.050 64 E CB -1.385 28.469 29.700 0.257 0.000 1.534 64 E HN 0.684 nan 8.360 nan 0.000 0.436 65 S N 0.148 115.947 115.700 0.164 0.000 2.593 65 S HA 0.375 4.845 4.470 0.001 0.000 0.269 65 S C 0.278 175.032 174.600 0.255 0.000 1.334 65 S CA -0.134 58.192 58.200 0.211 0.000 1.015 65 S CB 1.296 64.549 63.200 0.087 0.000 0.912 65 S HN 0.158 nan 8.310 nan 0.000 0.541 66 T N 3.087 117.805 114.554 0.274 0.000 2.786 66 T HA 0.469 4.819 4.350 0.001 0.000 0.283 66 T C -0.346 174.426 174.700 0.120 0.000 0.992 66 T CA -0.482 61.717 62.100 0.165 0.000 0.954 66 T CB 0.282 69.176 68.868 0.044 0.000 0.934 66 T HN 0.324 nan 8.240 nan 0.000 0.440 67 L N 3.372 124.611 121.223 0.026 0.000 2.360 67 L HA 0.523 4.863 4.340 0.001 0.000 0.271 67 L C 0.346 177.125 176.870 -0.151 0.000 1.057 67 L CA -1.131 53.729 54.840 0.033 0.000 0.803 67 L CB 0.823 42.890 42.059 0.013 0.000 1.207 67 L HN 0.529 nan 8.230 nan 0.000 0.445 68 H N 3.239 122.362 119.070 0.088 0.000 2.488 68 H HA 0.359 4.915 4.556 0.000 0.000 0.322 68 H C -0.741 174.605 175.328 0.032 0.000 1.078 68 H CA -0.489 55.590 56.048 0.051 0.000 1.260 68 H CB 2.654 32.436 29.762 0.034 0.000 1.425 68 H HN 0.359 nan 8.280 nan 0.000 0.471 69 L N 4.655 125.948 121.223 0.117 0.000 2.280 69 L HA 0.306 4.647 4.340 0.001 0.000 0.287 69 L C -0.843 176.068 176.870 0.068 0.000 1.023 69 L CA -0.790 54.092 54.840 0.070 0.000 0.819 69 L CB 0.767 42.849 42.059 0.039 0.000 1.212 69 L HN 0.282 nan 8.230 nan 0.000 0.420 70 V N 5.557 125.503 119.914 0.053 0.000 2.459 70 V HA 0.365 4.485 4.120 0.001 0.000 0.295 70 V C -0.116 175.992 176.094 0.025 0.000 1.029 70 V CA -0.749 61.573 62.300 0.037 0.000 0.874 70 V CB 1.958 33.798 31.823 0.029 0.000 0.985 70 V HN 0.471 nan 8.190 nan 0.000 0.438 71 L N 5.295 126.530 121.223 0.020 0.000 2.312 71 L HA 0.580 4.920 4.340 0.001 0.000 0.281 71 L C 0.380 177.257 176.870 0.012 0.000 1.070 71 L CA -0.103 54.746 54.840 0.015 0.000 0.805 71 L CB 1.308 43.375 42.059 0.014 0.000 1.174 71 L HN 0.817 nan 8.230 nan 0.000 0.434 72 R N 3.023 123.529 120.500 0.010 0.000 2.352 72 R HA 0.628 4.968 4.340 0.001 0.000 0.304 72 R C -1.391 174.914 176.300 0.008 0.000 1.104 72 R CA -0.670 55.435 56.100 0.009 0.000 0.991 72 R CB 0.397 30.702 30.300 0.009 0.000 1.140 72 R HN 0.220 nan 8.270 nan 0.000 0.540 73 L N 2.315 123.543 121.223 0.007 0.000 2.395 73 L HA 0.379 4.719 4.340 0.001 0.000 0.269 73 L C 0.605 177.479 176.870 0.005 0.000 1.133 73 L CA -0.191 54.652 54.840 0.006 0.000 0.812 73 L CB 0.935 42.997 42.059 0.006 0.000 1.125 73 L HN 0.599 nan 8.230 nan 0.000 0.452 74 R N 1.734 122.237 120.500 0.005 0.000 2.391 74 R HA 0.560 4.901 4.340 0.001 0.000 0.310 74 R C -0.598 175.704 176.300 0.004 0.000 1.174 74 R CA 0.092 56.194 56.100 0.005 0.000 1.118 74 R CB 0.132 30.435 30.300 0.005 0.000 1.134 74 R HN 0.843 nan 8.270 nan 0.000 0.524 75 G N 1.065 109.867 108.800 0.004 0.000 3.101 75 G HA2 0.314 4.274 3.960 0.001 0.000 0.672 75 G HA3 0.314 4.274 3.960 0.001 0.000 0.672 75 G C -0.608 174.293 174.900 0.003 0.000 1.331 75 G CA -0.633 44.469 45.100 0.003 0.000 0.925 75 G HN 0.883 nan 8.290 nan 0.000 0.596 76 G N 0.000 108.802 108.800 0.003 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 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925