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 3nob_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMQIFVKTL TGKTITLEVE PSDTIENVKA KIQDKEGIPP DQQRLIFAGK DATA SEQUENCE QLEDGRTLSD YNIQKESTLH LVLRLRG 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 S HA 0.000 nan 4.470 nan 0.000 0.000 -1 S C 0.000 174.370 174.600 -0.384 0.000 0.000 -1 S CA 0.000 58.077 58.200 -0.205 0.000 0.000 -1 S CB 0.000 63.125 63.200 -0.125 0.000 0.000 0 H N 2.298 121.349 119.070 -0.031 0.000 2.731 0 H HA 0.889 5.465 4.556 0.034 0.000 0.368 0 H C -0.237 175.061 175.328 -0.050 0.000 1.168 0 H CA -0.368 55.656 56.048 -0.041 0.000 1.181 0 H CB 1.786 31.524 29.762 -0.039 0.000 1.743 0 H HN 0.664 nan 8.280 nan 0.000 0.547 1 M N 0.149 119.790 119.600 0.069 0.000 2.578 1 M HA 0.377 4.878 4.480 0.035 0.000 0.276 1 M C -1.739 174.521 176.300 -0.067 0.000 1.245 1 M CA -1.074 54.219 55.300 -0.012 0.000 0.871 1 M CB 2.679 35.255 32.600 -0.039 0.000 1.722 1 M HN 0.589 nan 8.290 nan 0.000 0.473 2 Q N 2.754 122.477 119.800 -0.129 0.000 2.241 2 Q HA 0.784 5.145 4.340 0.035 0.000 0.254 2 Q C -1.426 174.366 176.000 -0.348 0.000 0.917 2 Q CA -0.735 54.923 55.803 -0.241 0.000 0.919 2 Q CB 1.599 30.165 28.738 -0.287 0.000 1.237 2 Q HN 0.777 nan 8.270 nan 0.000 0.434 3 I N -0.799 119.533 120.570 -0.397 0.000 3.002 3 I HA 0.617 4.808 4.170 0.035 0.000 0.310 3 I C -1.372 174.423 176.117 -0.536 0.000 1.087 3 I CA -1.303 59.752 61.300 -0.408 0.000 1.017 3 I CB 1.770 39.650 38.000 -0.200 0.000 1.226 3 I HN 0.473 nan 8.210 nan 0.000 0.443 4 F N 2.524 122.449 119.950 -0.041 0.000 2.480 4 F HA 0.690 5.231 4.527 0.024 0.000 0.329 4 F C -0.200 175.563 175.800 -0.063 0.000 1.091 4 F CA -1.021 56.952 58.000 -0.045 0.000 0.972 4 F CB 2.101 41.074 39.000 -0.045 0.000 1.150 4 F HN 0.099 nan 8.300 nan 0.000 0.467 5 V N 3.180 123.165 119.914 0.119 0.000 2.407 5 V HA 0.416 4.557 4.120 0.035 0.000 0.291 5 V C -0.534 175.579 176.094 0.032 0.000 1.018 5 V CA -1.083 61.242 62.300 0.042 0.000 0.842 5 V CB 1.544 33.379 31.823 0.021 0.000 0.996 5 V HN 0.667 nan 8.190 nan 0.000 0.426 6 K N 2.692 123.075 120.400 -0.029 0.000 2.345 6 K HA 0.607 4.948 4.320 0.035 0.000 0.255 6 K C 0.208 176.837 176.600 0.048 0.000 0.934 6 K CA -0.648 55.627 56.287 -0.020 0.000 0.801 6 K CB 2.476 34.919 32.500 -0.095 0.000 1.137 6 K HN 0.811 nan 8.250 nan 0.000 0.424 7 T N -1.058 113.533 114.554 0.062 0.000 2.729 7 T HA 0.186 4.557 4.350 0.035 0.000 0.298 7 T C 1.289 176.058 174.700 0.115 0.000 1.013 7 T CA -0.522 61.628 62.100 0.082 0.000 0.957 7 T CB 0.339 69.237 68.868 0.049 0.000 1.130 7 T HN 0.469 nan 8.240 nan 0.000 0.526 8 L N 0.646 121.921 121.223 0.086 0.000 2.554 8 L HA 0.089 4.450 4.340 0.035 0.000 0.226 8 L C 2.716 179.613 176.870 0.045 0.000 1.137 8 L CA 0.830 55.712 54.840 0.069 0.000 0.863 8 L CB -0.541 41.535 42.059 0.028 0.000 0.985 8 L HN 0.993 nan 8.230 nan 0.000 0.451 9 T N -4.659 109.918 114.554 0.039 0.000 3.081 9 T HA 0.212 4.583 4.350 0.035 0.000 0.255 9 T C 1.519 176.233 174.700 0.023 0.000 1.113 9 T CA 0.569 62.683 62.100 0.024 0.000 1.082 9 T CB 0.594 69.473 68.868 0.018 0.000 0.939 9 T HN 0.389 nan 8.240 nan 0.000 0.506 10 G N 0.972 109.792 108.800 0.033 0.000 2.194 10 G HA2 -0.237 3.744 3.960 0.035 0.000 0.236 10 G HA3 -0.237 3.744 3.960 0.035 0.000 0.236 10 G C 0.055 174.959 174.900 0.006 0.000 0.987 10 G CA -0.030 45.081 45.100 0.018 0.000 0.635 10 G HN 0.761 nan 8.290 nan 0.000 0.520 11 K N 1.746 122.155 120.400 0.015 0.000 2.484 11 K HA 0.537 4.878 4.320 0.035 0.000 0.280 11 K C 0.137 176.748 176.600 0.018 0.000 1.013 11 K CA 0.905 57.201 56.287 0.014 0.000 1.029 11 K CB 0.292 32.803 32.500 0.018 0.000 0.902 11 K HN 0.137 nan 8.250 nan 0.000 0.481 12 T N 4.886 119.453 114.554 0.022 0.000 2.893 12 T HA 0.606 4.976 4.350 0.035 0.000 0.291 12 T C -0.689 174.049 174.700 0.065 0.000 1.028 12 T CA -0.761 61.365 62.100 0.042 0.000 0.995 12 T CB 0.536 69.422 68.868 0.030 0.000 1.051 12 T HN 0.592 nan 8.240 nan 0.000 0.470 13 I N -0.106 120.514 120.570 0.084 0.000 2.608 13 I HA 0.782 4.973 4.170 0.035 0.000 0.295 13 I C 0.013 176.187 176.117 0.096 0.000 1.049 13 I CA -0.974 60.370 61.300 0.074 0.000 1.063 13 I CB 2.353 40.375 38.000 0.038 0.000 1.248 13 I HN 0.617 nan 8.210 nan 0.000 0.424 14 T N 3.831 118.422 114.554 0.061 0.000 2.907 14 T HA 0.783 5.154 4.350 0.035 0.000 0.284 14 T C -0.535 174.124 174.700 -0.069 0.000 1.004 14 T CA -0.686 61.401 62.100 -0.022 0.000 1.063 14 T CB 1.581 70.434 68.868 -0.026 0.000 0.992 14 T HN 0.612 nan 8.240 nan 0.000 0.483 15 L N 1.482 122.626 121.223 -0.132 0.000 2.445 15 L HA 0.500 4.861 4.340 0.035 0.000 0.262 15 L C -0.374 176.427 176.870 -0.115 0.000 0.974 15 L CA -1.083 53.699 54.840 -0.096 0.000 0.822 15 L CB 2.467 44.483 42.059 -0.073 0.000 1.339 15 L HN 0.608 nan 8.230 nan 0.000 0.409 16 E N 3.022 123.176 120.200 -0.076 0.000 2.167 16 E HA 0.496 4.867 4.350 0.035 0.000 0.284 16 E C -0.669 175.932 176.600 0.002 0.000 1.016 16 E CA -0.134 56.236 56.400 -0.050 0.000 0.817 16 E CB 2.250 31.911 29.700 -0.066 0.000 1.080 16 E HN 0.411 nan 8.360 nan 0.000 0.397 17 V N -0.090 119.835 119.914 0.018 0.000 3.167 17 V HA 0.594 4.735 4.120 0.035 0.000 0.310 17 V C -0.262 175.846 176.094 0.023 0.000 1.207 17 V CA -1.032 61.281 62.300 0.023 0.000 1.059 17 V CB 2.251 34.054 31.823 -0.034 0.000 1.079 17 V HN 0.462 nan 8.190 nan 0.000 0.446 18 E N 0.942 121.124 120.200 -0.030 0.000 2.207 18 E HA 0.441 4.812 4.350 0.035 0.000 0.270 18 E C -2.265 174.291 176.600 -0.073 0.000 0.927 18 E CA -1.964 54.375 56.400 -0.101 0.000 0.799 18 E CB 2.449 32.056 29.700 -0.154 0.000 1.172 18 E HN 0.520 nan 8.360 nan 0.000 0.404 19 P HA -0.179 nan 4.420 nan 0.000 0.221 19 P C 1.059 178.332 177.300 -0.044 0.000 1.145 19 P CA 1.214 64.279 63.100 -0.057 0.000 0.795 19 P CB 0.183 31.850 31.700 -0.055 0.000 0.775 20 S N -2.920 112.749 115.700 -0.052 0.000 2.558 20 S HA 0.033 4.524 4.470 0.035 0.000 0.217 20 S C 0.642 175.226 174.600 -0.026 0.000 0.975 20 S CA -0.197 57.980 58.200 -0.039 0.000 0.912 20 S CB -0.792 62.381 63.200 -0.046 0.000 0.776 20 S HN -0.008 nan 8.310 nan 0.000 0.526 21 D N 3.755 124.139 120.400 -0.027 0.000 2.414 21 D HA 0.224 4.885 4.640 0.035 0.000 0.242 21 D C 0.721 177.021 176.300 0.001 0.000 1.129 21 D CA 0.542 54.533 54.000 -0.014 0.000 0.885 21 D CB 1.244 42.035 40.800 -0.016 0.000 1.198 21 D HN 0.491 nan 8.370 nan 0.000 0.437 22 T N -0.763 113.796 114.554 0.009 0.000 2.849 22 T HA 0.159 4.530 4.350 0.035 0.000 0.284 22 T C 1.755 176.470 174.700 0.026 0.000 1.004 22 T CA -0.871 61.245 62.100 0.026 0.000 1.021 22 T CB 0.729 69.612 68.868 0.024 0.000 1.013 22 T HN 0.119 nan 8.240 nan 0.000 0.527 23 I N 0.541 121.138 120.570 0.046 0.000 2.264 23 I HA -0.093 4.098 4.170 0.035 0.000 0.248 23 I C 2.535 178.659 176.117 0.012 0.000 1.111 23 I CA 1.512 62.827 61.300 0.025 0.000 1.382 23 I CB -1.471 36.551 38.000 0.036 0.000 1.060 23 I HN 0.821 nan 8.210 nan 0.000 0.418 24 E N 1.576 121.788 120.200 0.020 0.000 2.110 24 E HA -0.191 4.180 4.350 0.035 0.000 0.193 24 E C 1.850 178.454 176.600 0.007 0.000 0.988 24 E CA 1.279 57.687 56.400 0.013 0.000 0.804 24 E CB -0.139 29.570 29.700 0.016 0.000 0.745 24 E HN 0.363 nan 8.360 nan 0.000 0.458 25 N N -0.331 118.373 118.700 0.007 0.000 2.166 25 N HA -0.117 4.644 4.740 0.035 0.000 0.186 25 N C 1.754 177.263 175.510 -0.002 0.000 1.019 25 N CA 1.326 54.378 53.050 0.003 0.000 0.856 25 N CB -0.283 38.205 38.487 0.002 0.000 0.993 25 N HN 0.100 nan 8.380 nan 0.000 0.426 26 V N 1.594 121.504 119.914 -0.006 0.000 2.307 26 V HA -0.175 3.966 4.120 0.035 0.000 0.245 26 V C 2.132 178.220 176.094 -0.009 0.000 1.045 26 V CA 1.423 63.715 62.300 -0.014 0.000 1.024 26 V CB -0.354 31.454 31.823 -0.025 0.000 0.651 26 V HN 0.293 nan 8.190 nan 0.000 0.449 27 K N 0.520 120.917 120.400 -0.005 0.000 2.063 27 K HA -0.152 4.189 4.320 0.035 0.000 0.208 27 K C 2.274 178.874 176.600 0.000 0.000 1.048 27 K CA 1.553 57.840 56.287 -0.001 0.000 0.928 27 K CB -0.431 32.070 32.500 0.002 0.000 0.713 27 K HN 0.475 nan 8.250 nan 0.000 0.442 28 A N 1.775 124.595 122.820 0.001 0.000 1.969 28 A HA -0.164 4.177 4.320 0.035 0.000 0.218 28 A C 1.834 179.417 177.584 -0.001 0.000 1.169 28 A CA 1.354 53.392 52.037 0.001 0.000 0.635 28 A CB -0.202 18.799 19.000 0.002 0.000 0.810 28 A HN 0.193 nan 8.150 nan 0.000 0.445 29 K N -0.511 119.887 120.400 -0.003 0.000 2.155 29 K HA 0.055 4.396 4.320 0.035 0.000 0.203 29 K C 1.692 178.288 176.600 -0.006 0.000 1.052 29 K CA 1.185 57.468 56.287 -0.006 0.000 0.948 29 K CB -0.256 32.238 32.500 -0.010 0.000 0.728 29 K HN 0.510 nan 8.250 nan 0.000 0.448 30 I N 1.203 121.770 120.570 -0.004 0.000 2.315 30 I HA -0.284 3.907 4.170 0.035 0.000 0.248 30 I C 2.783 178.901 176.117 0.001 0.000 1.117 30 I CA 1.161 62.460 61.300 -0.001 0.000 1.404 30 I CB -0.158 37.842 38.000 0.001 0.000 1.071 30 I HN 0.271 nan 8.210 nan 0.000 0.419 31 Q N 0.847 120.648 119.800 0.001 0.000 2.084 31 Q HA -0.248 4.113 4.340 0.035 0.000 0.202 31 Q C 1.600 177.601 176.000 0.001 0.000 0.978 31 Q CA 1.755 57.559 55.803 0.002 0.000 0.844 31 Q CB 0.071 28.810 28.738 0.002 0.000 0.898 31 Q HN 0.428 nan 8.270 nan 0.000 0.426 32 D N 0.126 120.525 120.400 -0.001 0.000 2.218 32 D HA -0.120 4.541 4.640 0.035 0.000 0.204 32 D C 1.471 177.770 176.300 -0.002 0.000 0.976 32 D CA 1.113 55.112 54.000 -0.002 0.000 0.853 32 D CB 0.115 40.913 40.800 -0.004 0.000 0.939 32 D HN 0.280 nan 8.370 nan 0.000 0.481 33 K N -0.203 120.196 120.400 -0.002 0.000 2.168 33 K HA 0.027 4.368 4.320 0.035 0.000 0.201 33 K C 1.449 178.050 176.600 0.002 0.000 1.049 33 K CA 0.579 56.865 56.287 -0.001 0.000 0.974 33 K CB 0.554 33.052 32.500 -0.003 0.000 0.792 33 K HN -0.066 nan 8.250 nan 0.000 0.463 34 E N -1.116 119.086 120.200 0.003 0.000 2.465 34 E HA 0.099 4.470 4.350 0.035 0.000 0.209 34 E C 0.860 177.463 176.600 0.005 0.000 0.951 34 E CA 0.579 56.983 56.400 0.005 0.000 0.997 34 E CB 1.374 31.078 29.700 0.008 0.000 1.025 34 E HN 0.397 nan 8.360 nan 0.000 0.500 35 G N 2.158 110.960 108.800 0.004 0.000 2.143 35 G HA2 -0.281 3.700 3.960 0.035 0.000 0.249 35 G HA3 -0.281 3.700 3.960 0.035 0.000 0.249 35 G C 0.291 175.194 174.900 0.005 0.000 0.981 35 G CA 0.296 45.398 45.100 0.004 0.000 0.665 35 G HN 0.249 nan 8.290 nan 0.000 0.528 36 I N 2.113 122.686 120.570 0.006 0.000 2.322 36 I HA 0.265 4.456 4.170 0.035 0.000 0.292 36 I C -1.827 174.293 176.117 0.006 0.000 1.060 36 I CA -2.253 59.051 61.300 0.007 0.000 1.309 36 I CB 1.095 39.101 38.000 0.008 0.000 1.415 36 I HN -0.132 nan 8.210 nan 0.000 0.492 37 P HA 0.065 nan 4.420 nan 0.000 0.267 37 P C -2.045 175.259 177.300 0.006 0.000 1.200 37 P CA -1.033 62.071 63.100 0.006 0.000 0.772 37 P CB 0.080 31.783 31.700 0.005 0.000 0.855 38 P HA -0.222 nan 4.420 nan 0.000 0.217 38 P C 1.121 178.425 177.300 0.008 0.000 1.148 38 P CA 1.555 64.659 63.100 0.007 0.000 0.828 38 P CB -0.275 31.429 31.700 0.007 0.000 0.783 39 D N -0.325 120.080 120.400 0.008 0.000 2.178 39 D HA -0.197 4.464 4.640 0.035 0.000 0.202 39 D C 1.460 177.765 176.300 0.008 0.000 0.974 39 D CA 1.046 55.051 54.000 0.008 0.000 0.841 39 D CB -0.671 40.133 40.800 0.007 0.000 0.953 39 D HN 0.266 nan 8.370 nan 0.000 0.478 40 Q N -0.053 119.752 119.800 0.008 0.000 2.472 40 Q HA 0.030 4.391 4.340 0.035 0.000 0.208 40 Q C 0.265 176.271 176.000 0.010 0.000 0.958 40 Q CA 0.379 56.188 55.803 0.009 0.000 0.932 40 Q CB 0.249 28.992 28.738 0.008 0.000 1.007 40 Q HN 0.477 nan 8.270 nan 0.000 0.508 41 Q N 0.824 120.630 119.800 0.010 0.000 2.290 41 Q HA 0.407 4.768 4.340 0.035 0.000 0.259 41 Q C -0.784 175.223 176.000 0.012 0.000 0.941 41 Q CA -0.371 55.439 55.803 0.012 0.000 0.912 41 Q CB 1.847 30.592 28.738 0.011 0.000 1.244 41 Q HN -0.009 nan 8.270 nan 0.000 0.441 42 R N 3.206 123.715 120.500 0.015 0.000 2.387 42 R HA 0.487 4.848 4.340 0.035 0.000 0.314 42 R C -1.330 174.981 176.300 0.018 0.000 0.958 42 R CA -0.415 55.693 56.100 0.013 0.000 0.846 42 R CB 0.800 31.108 30.300 0.013 0.000 1.147 42 R HN 0.605 nan 8.270 nan 0.000 0.447 43 L N 5.641 126.868 121.223 0.007 0.000 2.317 43 L HA 0.532 4.893 4.340 0.035 0.000 0.281 43 L C -0.632 176.243 176.870 0.008 0.000 1.024 43 L CA -0.954 53.892 54.840 0.010 0.000 0.810 43 L CB 1.755 43.804 42.059 -0.017 0.000 1.240 43 L HN 0.588 nan 8.230 nan 0.000 0.427 44 I N 2.946 123.554 120.570 0.064 0.000 2.545 44 I HA 0.458 4.649 4.170 0.035 0.000 0.292 44 I C -1.052 175.180 176.117 0.191 0.000 1.040 44 I CA -0.212 61.138 61.300 0.084 0.000 1.068 44 I CB 2.130 40.179 38.000 0.083 0.000 1.251 44 I HN 0.290 nan 8.210 nan 0.000 0.424 45 F N 5.764 125.689 119.950 -0.042 0.000 2.588 45 F HA 0.646 5.184 4.527 0.018 0.000 0.318 45 F C 0.416 176.226 175.800 0.016 0.000 1.155 45 F CA -0.505 57.493 58.000 -0.004 0.000 0.967 45 F CB 1.836 40.800 39.000 -0.059 0.000 1.236 45 F HN 0.677 nan 8.300 nan 0.000 0.455 46 A N 3.729 126.126 122.820 -0.706 0.000 2.745 46 A HA 0.148 4.489 4.320 0.035 0.000 0.296 46 A C 1.561 179.035 177.584 -0.183 0.000 1.500 46 A CA 1.527 53.258 52.037 -0.509 0.000 0.766 46 A CB -2.242 16.410 19.000 -0.580 0.000 1.030 46 A HN 2.768 nan 8.150 nan 0.000 0.489 47 G N -1.361 107.368 108.800 -0.119 0.000 2.179 47 G HA2 -0.214 3.767 3.960 0.035 0.000 0.257 47 G HA3 -0.214 3.767 3.960 0.035 0.000 0.257 47 G C -0.089 174.800 174.900 -0.018 0.000 1.010 47 G CA 1.447 46.511 45.100 -0.061 0.000 0.736 47 G HN 2.241 nan 8.290 nan 0.000 0.513 48 K N -0.372 120.030 120.400 0.004 0.000 2.463 48 K HA 0.617 4.958 4.320 0.035 0.000 0.255 48 K C -0.071 176.535 176.600 0.010 0.000 0.942 48 K CA -1.007 55.307 56.287 0.045 0.000 0.814 48 K CB 1.860 34.436 32.500 0.127 0.000 1.122 48 K HN 0.167 nan 8.250 nan 0.000 0.425 49 Q N 4.358 124.167 119.800 0.015 0.000 2.263 49 Q HA 0.054 4.415 4.340 0.035 0.000 0.289 49 Q C -0.853 175.130 176.000 -0.029 0.000 1.061 49 Q CA -0.140 55.661 55.803 -0.003 0.000 0.927 49 Q CB 0.492 29.239 28.738 0.016 0.000 1.154 49 Q HN 0.625 nan 8.270 nan 0.000 0.378 50 L N 4.318 125.476 121.223 -0.109 0.000 2.326 50 L HA 0.294 4.655 4.340 0.035 0.000 0.278 50 L C 0.067 176.928 176.870 -0.016 0.000 1.092 50 L CA -0.219 54.490 54.840 -0.219 0.000 0.810 50 L CB 0.985 42.833 42.059 -0.352 0.000 1.153 50 L HN 0.667 nan 8.230 nan 0.000 0.439 51 E N 1.757 122.031 120.200 0.123 0.000 2.197 51 E HA 0.073 4.444 4.350 0.035 0.000 0.281 51 E C -0.220 176.446 176.600 0.110 0.000 0.995 51 E CA -0.743 55.732 56.400 0.125 0.000 0.808 51 E CB 1.650 31.443 29.700 0.156 0.000 1.093 51 E HN 0.495 nan 8.360 nan 0.000 0.394 52 D N 2.771 123.210 120.400 0.065 0.000 2.172 52 D HA -0.158 4.503 4.640 0.035 0.000 0.196 52 D C 1.761 178.094 176.300 0.056 0.000 0.999 52 D CA 1.425 55.455 54.000 0.049 0.000 0.856 52 D CB -0.123 40.697 40.800 0.032 0.000 0.934 52 D HN 0.712 nan 8.370 nan 0.000 0.453 53 G N -0.125 108.711 108.800 0.059 0.000 2.551 53 G HA2 -0.088 3.893 3.960 0.035 0.000 0.216 53 G HA3 -0.088 3.893 3.960 0.035 0.000 0.216 53 G C 0.897 175.827 174.900 0.051 0.000 1.137 53 G CA -0.130 44.998 45.100 0.045 0.000 0.798 53 G HN 0.171 nan 8.290 nan 0.000 0.536 54 R N 0.211 120.765 120.500 0.089 0.000 2.577 54 R HA 0.471 4.832 4.340 0.035 0.000 0.269 54 R C 0.580 176.946 176.300 0.110 0.000 1.084 54 R CA 0.073 56.221 56.100 0.081 0.000 1.163 54 R CB 0.541 30.892 30.300 0.086 0.000 1.100 54 R HN 0.226 nan 8.270 nan 0.000 0.547 55 T N -2.207 112.384 114.554 0.062 0.000 2.923 55 T HA 0.268 4.639 4.350 0.035 0.000 0.281 55 T C 1.432 176.208 174.700 0.126 0.000 0.995 55 T CA -0.882 61.255 62.100 0.062 0.000 0.985 55 T CB 0.698 69.571 68.868 0.008 0.000 1.114 55 T HN 0.423 nan 8.240 nan 0.000 0.548 56 L N 0.916 122.182 121.223 0.071 0.000 2.093 56 L HA -0.060 4.301 4.340 0.035 0.000 0.208 56 L C 3.132 180.028 176.870 0.042 0.000 1.085 56 L CA 1.544 56.417 54.840 0.055 0.000 0.755 56 L CB -0.699 41.338 42.059 -0.037 0.000 0.904 56 L HN 0.930 nan 8.230 nan 0.000 0.435 57 S N -1.240 114.463 115.700 0.004 0.000 2.423 57 S HA -0.168 4.323 4.470 0.035 0.000 0.231 57 S C 1.485 176.069 174.600 -0.027 0.000 1.014 57 S CA 1.077 59.269 58.200 -0.013 0.000 0.965 57 S CB -0.398 62.786 63.200 -0.026 0.000 0.785 57 S HN 0.350 nan 8.310 nan 0.000 0.495 58 D N 0.963 121.322 120.400 -0.068 0.000 2.178 58 D HA -0.062 4.599 4.640 0.035 0.000 0.201 58 D C 0.880 177.004 176.300 -0.295 0.000 0.980 58 D CA 1.155 55.026 54.000 -0.214 0.000 0.842 58 D CB -0.340 40.255 40.800 -0.342 0.000 0.948 58 D HN 0.629 nan 8.370 nan 0.000 0.472 59 Y N -0.471 119.840 120.300 0.019 0.000 2.458 59 Y HA 0.129 4.697 4.550 0.030 0.000 0.256 59 Y C 0.579 176.535 175.900 0.093 0.000 1.159 59 Y CA -0.339 57.807 58.100 0.076 0.000 1.261 59 Y CB -0.058 38.457 38.460 0.092 0.000 1.119 59 Y HN -0.190 nan 8.280 nan 0.000 0.524 60 N N 0.924 119.698 118.700 0.124 0.000 2.740 60 N HA -0.229 4.532 4.740 0.035 0.000 0.248 60 N C -0.900 174.641 175.510 0.051 0.000 1.062 60 N CA 0.256 53.361 53.050 0.092 0.000 0.704 60 N CB -1.440 37.124 38.487 0.127 0.000 0.968 60 N HN 0.375 nan 8.380 nan 0.000 0.547 61 I N 1.073 121.579 120.570 -0.108 0.000 2.436 61 I HA 0.033 4.224 4.170 0.035 0.000 0.289 61 I C 1.016 177.034 176.117 -0.164 0.000 1.083 61 I CA -0.071 61.012 61.300 -0.361 0.000 1.372 61 I CB 0.608 38.283 38.000 -0.542 0.000 1.408 61 I HN 0.166 nan 8.210 nan 0.000 0.516 62 Q N 6.227 125.969 119.800 -0.096 0.000 2.207 62 Q HA 0.341 4.702 4.340 0.035 0.000 0.237 62 Q C -0.329 175.646 176.000 -0.042 0.000 0.998 62 Q CA -1.036 54.748 55.803 -0.032 0.000 0.951 62 Q CB 1.153 29.908 28.738 0.028 0.000 1.213 62 Q HN 0.509 nan 8.270 nan 0.000 0.499 63 K N 0.948 121.333 120.400 -0.024 0.000 2.448 63 K HA -0.008 4.333 4.320 0.035 0.000 0.278 63 K C -0.274 176.323 176.600 -0.005 0.000 1.009 63 K CA -0.017 56.248 56.287 -0.036 0.000 0.995 63 K CB 0.532 33.019 32.500 -0.022 0.000 0.917 63 K HN 0.427 nan 8.250 nan 0.000 0.481 64 E N -0.817 119.349 120.200 -0.057 0.000 3.801 64 E HA -0.171 4.200 4.350 0.035 0.000 0.319 64 E C -0.711 176.027 176.600 0.230 0.000 0.784 64 E CA 1.089 57.525 56.400 0.060 0.000 1.183 64 E CB -2.056 27.758 29.700 0.190 0.000 1.601 64 E HN 0.730 nan 8.360 nan 0.000 0.441 65 S N 0.596 116.360 115.700 0.108 0.000 2.573 65 S HA 0.249 4.740 4.470 0.035 0.000 0.277 65 S C 0.450 175.192 174.600 0.238 0.000 1.346 65 S CA 0.362 58.665 58.200 0.172 0.000 1.034 65 S CB 0.917 64.114 63.200 -0.005 0.000 0.879 65 S HN 0.167 nan 8.310 nan 0.000 0.528 66 T N 3.675 118.410 114.554 0.300 0.000 2.770 66 T HA 0.450 4.821 4.350 0.035 0.000 0.283 66 T C -0.253 174.560 174.700 0.188 0.000 0.988 66 T CA -0.489 61.736 62.100 0.208 0.000 0.957 66 T CB 0.261 69.170 68.868 0.069 0.000 0.930 66 T HN 0.329 nan 8.240 nan 0.000 0.443 67 L N 3.565 124.837 121.223 0.083 0.000 2.343 67 L HA 0.507 4.868 4.340 0.035 0.000 0.275 67 L C 0.477 177.308 176.870 -0.065 0.000 1.056 67 L CA -1.102 53.795 54.840 0.095 0.000 0.804 67 L CB 0.792 42.874 42.059 0.038 0.000 1.203 67 L HN 0.524 nan 8.230 nan 0.000 0.440 68 H N 2.528 121.656 119.070 0.097 0.000 2.467 68 H HA 0.385 4.961 4.556 0.034 0.000 0.331 68 H C -0.819 174.530 175.328 0.036 0.000 1.120 68 H CA -0.656 55.425 56.048 0.056 0.000 1.270 68 H CB 2.718 32.501 29.762 0.036 0.000 1.466 68 H HN 0.228 nan 8.280 nan 0.000 0.504 69 L N 3.581 124.885 121.223 0.135 0.000 2.322 69 L HA 0.404 4.765 4.340 0.035 0.000 0.281 69 L C -1.132 175.782 176.870 0.074 0.000 1.014 69 L CA -0.513 54.375 54.840 0.079 0.000 0.815 69 L CB 1.380 43.469 42.059 0.050 0.000 1.247 69 L HN 0.300 nan 8.230 nan 0.000 0.421 70 V N 5.326 125.270 119.914 0.051 0.000 2.735 70 V HA 0.420 4.561 4.120 0.035 0.000 0.310 70 V C -0.448 175.660 176.094 0.024 0.000 1.061 70 V CA -0.829 61.492 62.300 0.035 0.000 0.913 70 V CB 1.993 33.832 31.823 0.026 0.000 1.005 70 V HN 0.728 nan 8.190 nan 0.000 0.428 71 L N 5.199 126.434 121.223 0.019 0.000 2.410 71 L HA 0.378 4.739 4.340 0.035 0.000 0.273 71 L C 0.429 177.306 176.870 0.011 0.000 1.152 71 L CA 0.576 55.424 54.840 0.014 0.000 0.855 71 L CB 0.377 42.444 42.059 0.012 0.000 1.129 71 L HN 0.559 nan 8.230 nan 0.000 0.463 72 R N 5.725 126.231 120.500 0.010 0.000 2.229 72 R HA 0.482 4.843 4.340 0.035 0.000 0.328 72 R C -0.864 175.440 176.300 0.007 0.000 1.009 72 R CA -0.590 55.515 56.100 0.009 0.000 0.864 72 R CB 0.755 31.060 30.300 0.009 0.000 1.085 72 R HN 0.626 nan 8.270 nan 0.000 0.453 73 L N 2.808 124.035 121.223 0.006 0.000 2.416 73 L HA 0.476 4.837 4.340 0.035 0.000 0.262 73 L C 0.879 177.752 176.870 0.005 0.000 1.093 73 L CA -1.000 53.844 54.840 0.005 0.000 0.801 73 L CB 0.726 42.788 42.059 0.004 0.000 1.191 73 L HN 0.373 nan 8.230 nan 0.000 0.459 74 R N 0.689 121.192 120.500 0.005 0.000 2.615 74 R HA 0.401 4.762 4.340 0.035 0.000 0.270 74 R C 0.279 176.581 176.300 0.004 0.000 1.081 74 R CA 0.353 56.455 56.100 0.004 0.000 1.154 74 R CB 0.688 30.991 30.300 0.004 0.000 1.063 74 R HN 0.875 nan 8.270 nan 0.000 0.519 75 G N 0.000 108.802 108.800 0.004 0.000 0.000 75 G HA2 0.000 3.981 3.960 0.035 0.000 0.000 75 G HA3 0.000 3.981 3.960 0.035 0.000 0.000 75 G CA 0.000 45.102 45.100 0.003 0.000 0.000 75 G HN 0.000 nan 8.290 nan 0.000 0.000