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 3a9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV 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 0.000 176.221 176.300 -0.132 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.000 1 M CB 0.000 32.554 32.600 -0.077 0.000 0.000 2 Q N 2.228 121.920 119.800 -0.179 0.000 2.256 2 Q HA 0.820 5.063 4.340 -0.163 0.000 0.257 2 Q C -0.842 174.867 176.000 -0.485 0.000 0.936 2 Q CA -0.772 54.834 55.803 -0.328 0.000 0.903 2 Q CB 2.715 31.245 28.738 -0.347 0.000 1.263 2 Q HN 0.685 nan 8.270 nan 0.000 0.440 3 I N -2.096 118.133 120.570 -0.568 0.000 3.108 3 I HA 0.666 4.738 4.170 -0.163 0.000 0.312 3 I C -1.217 174.405 176.117 -0.824 0.000 1.095 3 I CA -1.228 59.700 61.300 -0.621 0.000 1.000 3 I CB 1.740 39.565 38.000 -0.291 0.000 1.229 3 I HN 0.351 nan 8.210 nan 0.000 0.454 4 F N 1.923 121.846 119.950 -0.045 0.000 2.532 4 F HA 0.700 5.069 4.527 -0.263 0.000 0.321 4 F C -0.395 175.359 175.800 -0.078 0.000 1.089 4 F CA -1.046 56.923 58.000 -0.052 0.000 0.926 4 F CB 2.219 41.192 39.000 -0.044 0.000 1.168 4 F HN 0.091 nan 8.300 nan 0.000 0.459 5 V N 3.004 122.970 119.914 0.087 0.000 2.407 5 V HA 0.349 4.371 4.120 -0.163 0.000 0.291 5 V C -0.453 175.629 176.094 -0.020 0.000 1.018 5 V CA -1.138 61.159 62.300 -0.005 0.000 0.842 5 V CB 1.637 33.452 31.823 -0.014 0.000 0.996 5 V HN 0.638 nan 8.190 nan 0.000 0.426 6 K N 3.018 123.350 120.400 -0.113 0.000 2.213 6 K HA 0.521 4.743 4.320 -0.163 0.000 0.270 6 K C 0.403 176.998 176.600 -0.008 0.000 1.002 6 K CA -0.406 55.834 56.287 -0.077 0.000 0.868 6 K CB 1.941 34.352 32.500 -0.148 0.000 1.093 6 K HN 0.861 nan 8.250 nan 0.000 0.454 7 T N -0.558 114.009 114.554 0.021 0.000 2.788 7 T HA 0.189 4.441 4.350 -0.163 0.000 0.287 7 T C 1.452 176.188 174.700 0.060 0.000 1.007 7 T CA -0.653 61.471 62.100 0.039 0.000 1.005 7 T CB 0.488 69.371 68.868 0.026 0.000 1.012 7 T HN 0.471 nan 8.240 nan 0.000 0.530 8 L N 0.951 122.208 121.223 0.056 0.000 2.465 8 L HA 0.044 4.286 4.340 -0.163 0.000 0.224 8 L C 2.512 179.404 176.870 0.037 0.000 1.145 8 L CA 1.050 55.921 54.840 0.053 0.000 0.834 8 L CB -0.792 41.291 42.059 0.039 0.000 0.944 8 L HN 0.964 nan 8.230 nan 0.000 0.451 9 T N -4.280 110.292 114.554 0.030 0.000 3.122 9 T HA 0.302 4.554 4.350 -0.163 0.000 0.250 9 T C 1.359 176.071 174.700 0.020 0.000 1.067 9 T CA 0.336 62.448 62.100 0.021 0.000 0.966 9 T CB 0.638 69.515 68.868 0.016 0.000 1.002 9 T HN 0.390 nan 8.240 nan 0.000 0.542 10 G N 1.493 110.309 108.800 0.027 0.000 2.136 10 G HA2 -0.253 3.609 3.960 -0.163 0.000 0.242 10 G HA3 -0.253 3.609 3.960 -0.163 0.000 0.242 10 G C -0.098 174.809 174.900 0.012 0.000 0.989 10 G CA 0.138 45.252 45.100 0.022 0.000 0.682 10 G HN 0.775 nan 8.290 nan 0.000 0.522 11 K N 0.666 121.073 120.400 0.013 0.000 2.174 11 K HA 0.536 4.758 4.320 -0.163 0.000 0.275 11 K C -0.408 176.197 176.600 0.010 0.000 1.015 11 K CA -0.112 56.181 56.287 0.009 0.000 0.933 11 K CB 0.540 33.047 32.500 0.012 0.000 1.025 11 K HN 0.051 nan 8.250 nan 0.000 0.463 12 T N 4.667 119.227 114.554 0.010 0.000 2.771 12 T HA 0.403 4.655 4.350 -0.163 0.000 0.281 12 T C -0.051 174.685 174.700 0.059 0.000 0.982 12 T CA -0.545 61.572 62.100 0.028 0.000 0.978 12 T CB 0.460 69.329 68.868 0.003 0.000 0.930 12 T HN 0.423 nan 8.240 nan 0.000 0.447 13 I N 2.832 123.445 120.570 0.071 0.000 2.353 13 I HA 0.306 4.379 4.170 -0.163 0.000 0.293 13 I C 0.522 176.704 176.117 0.109 0.000 0.992 13 I CA -0.542 60.796 61.300 0.063 0.000 1.268 13 I CB 1.447 39.463 38.000 0.027 0.000 1.387 13 I HN 0.466 nan 8.210 nan 0.000 0.478 14 T N 7.330 121.942 114.554 0.097 0.000 2.795 14 T HA 0.628 4.881 4.350 -0.163 0.000 0.282 14 T C -0.235 174.432 174.700 -0.056 0.000 0.980 14 T CA -0.441 61.693 62.100 0.057 0.000 1.012 14 T CB 0.852 69.797 68.868 0.128 0.000 0.936 14 T HN 0.278 nan 8.240 nan 0.000 0.457 15 L N 2.583 123.712 121.223 -0.156 0.000 2.381 15 L HA 0.525 4.768 4.340 -0.163 0.000 0.268 15 L C -0.090 176.685 176.870 -0.159 0.000 0.997 15 L CA -1.149 53.614 54.840 -0.129 0.000 0.818 15 L CB 1.968 43.957 42.059 -0.117 0.000 1.310 15 L HN 0.434 nan 8.230 nan 0.000 0.416 16 E N 3.294 123.430 120.200 -0.107 0.000 2.115 16 E HA 0.470 4.722 4.350 -0.163 0.000 0.282 16 E C -0.603 175.944 176.600 -0.088 0.000 0.987 16 E CA -0.199 56.142 56.400 -0.099 0.000 0.797 16 E CB 2.185 31.845 29.700 -0.067 0.000 1.086 16 E HN 0.410 nan 8.360 nan 0.000 0.397 17 V N -0.351 119.505 119.914 -0.097 0.000 3.167 17 V HA 0.639 4.661 4.120 -0.163 0.000 0.310 17 V C -0.516 175.536 176.094 -0.071 0.000 1.207 17 V CA -1.006 61.244 62.300 -0.083 0.000 1.059 17 V CB 2.732 34.495 31.823 -0.101 0.000 1.079 17 V HN 0.340 nan 8.190 nan 0.000 0.446 18 E N 0.759 120.925 120.200 -0.058 0.000 2.277 18 E HA 0.487 4.739 4.350 -0.163 0.000 0.266 18 E C -2.375 174.196 176.600 -0.047 0.000 0.901 18 E CA -2.113 54.258 56.400 -0.048 0.000 0.782 18 E CB 2.064 31.743 29.700 -0.036 0.000 1.228 18 E HN 0.459 nan 8.360 nan 0.000 0.424 19 P HA -0.185 nan 4.420 nan 0.000 0.217 19 P C 1.097 178.381 177.300 -0.027 0.000 1.148 19 P CA 1.611 64.689 63.100 -0.037 0.000 0.834 19 P CB 0.226 31.909 31.700 -0.029 0.000 0.783 20 S N -2.854 112.832 115.700 -0.024 0.000 2.562 20 S HA 0.004 4.376 4.470 -0.163 0.000 0.221 20 S C 0.644 175.234 174.600 -0.016 0.000 0.975 20 S CA -0.062 58.127 58.200 -0.018 0.000 0.918 20 S CB -0.833 62.358 63.200 -0.016 0.000 0.772 20 S HN 0.034 nan 8.310 nan 0.000 0.531 21 D N 3.847 124.234 120.400 -0.022 0.000 2.455 21 D HA 0.195 4.737 4.640 -0.163 0.000 0.241 21 D C 0.750 177.045 176.300 -0.008 0.000 1.138 21 D CA 0.540 54.527 54.000 -0.020 0.000 0.877 21 D CB 1.193 41.973 40.800 -0.033 0.000 1.187 21 D HN 0.490 nan 8.370 nan 0.000 0.451 22 T N -0.650 113.903 114.554 -0.002 0.000 2.828 22 T HA 0.138 4.390 4.350 -0.163 0.000 0.290 22 T C 1.815 176.522 174.700 0.011 0.000 1.019 22 T CA -0.886 61.222 62.100 0.013 0.000 1.031 22 T CB 0.753 69.629 68.868 0.013 0.000 1.001 22 T HN 0.117 nan 8.240 nan 0.000 0.531 23 I N 0.813 121.402 120.570 0.031 0.000 2.264 23 I HA -0.113 3.960 4.170 -0.163 0.000 0.248 23 I C 2.398 178.516 176.117 0.000 0.000 1.111 23 I CA 1.401 62.708 61.300 0.012 0.000 1.382 23 I CB -1.672 36.346 38.000 0.031 0.000 1.060 23 I HN 0.735 nan 8.210 nan 0.000 0.418 24 E N 0.970 121.175 120.200 0.008 0.000 2.077 24 E HA -0.177 4.076 4.350 -0.163 0.000 0.193 24 E C 1.950 178.546 176.600 -0.005 0.000 0.989 24 E CA 1.019 57.421 56.400 0.002 0.000 0.800 24 E CB -0.239 29.465 29.700 0.006 0.000 0.746 24 E HN 0.440 nan 8.360 nan 0.000 0.452 25 N N 0.116 118.811 118.700 -0.008 0.000 2.120 25 N HA -0.125 4.518 4.740 -0.163 0.000 0.188 25 N C 1.808 177.304 175.510 -0.022 0.000 1.024 25 N CA 1.031 54.072 53.050 -0.014 0.000 0.852 25 N CB -0.357 38.120 38.487 -0.016 0.000 1.003 25 N HN 0.047 nan 8.380 nan 0.000 0.424 26 V N 1.592 121.490 119.914 -0.027 0.000 2.358 26 V HA -0.189 3.834 4.120 -0.163 0.000 0.246 26 V C 2.142 178.217 176.094 -0.030 0.000 1.047 26 V CA 1.460 63.737 62.300 -0.038 0.000 1.035 26 V CB -0.391 31.401 31.823 -0.052 0.000 0.658 26 V HN 0.300 nan 8.190 nan 0.000 0.452 27 K N 0.431 120.818 120.400 -0.022 0.000 2.097 27 K HA -0.138 4.085 4.320 -0.163 0.000 0.206 27 K C 2.306 178.899 176.600 -0.013 0.000 1.049 27 K CA 1.471 57.749 56.287 -0.015 0.000 0.933 27 K CB -0.433 32.062 32.500 -0.009 0.000 0.717 27 K HN 0.480 nan 8.250 nan 0.000 0.442 28 A N 1.895 124.707 122.820 -0.013 0.000 1.902 28 A HA -0.205 4.018 4.320 -0.163 0.000 0.217 28 A C 1.857 179.433 177.584 -0.014 0.000 1.181 28 A CA 1.553 53.583 52.037 -0.011 0.000 0.623 28 A CB -0.277 18.717 19.000 -0.011 0.000 0.818 28 A HN 0.205 nan 8.150 nan 0.000 0.443 29 K N -0.464 119.924 120.400 -0.020 0.000 2.097 29 K HA 0.000 4.222 4.320 -0.163 0.000 0.205 29 K C 1.721 178.309 176.600 -0.020 0.000 1.050 29 K CA 1.377 57.650 56.287 -0.023 0.000 0.938 29 K CB -0.313 32.167 32.500 -0.034 0.000 0.718 29 K HN 0.535 nan 8.250 nan 0.000 0.442 30 I N 1.141 121.699 120.570 -0.019 0.000 2.252 30 I HA -0.287 3.786 4.170 -0.163 0.000 0.245 30 I C 2.791 178.903 176.117 -0.008 0.000 1.102 30 I CA 1.141 62.433 61.300 -0.013 0.000 1.385 30 I CB -0.231 37.761 38.000 -0.012 0.000 1.064 30 I HN 0.268 nan 8.210 nan 0.000 0.414 31 Q N 0.989 120.784 119.800 -0.007 0.000 2.112 31 Q HA -0.279 3.964 4.340 -0.163 0.000 0.206 31 Q C 1.646 177.643 176.000 -0.005 0.000 0.987 31 Q CA 2.043 57.843 55.803 -0.005 0.000 0.858 31 Q CB 0.014 28.749 28.738 -0.004 0.000 0.905 31 Q HN 0.438 nan 8.270 nan 0.000 0.420 32 D N 0.019 120.414 120.400 -0.007 0.000 2.182 32 D HA -0.143 4.399 4.640 -0.163 0.000 0.201 32 D C 1.547 177.844 176.300 -0.005 0.000 0.986 32 D CA 1.206 55.202 54.000 -0.007 0.000 0.847 32 D CB 0.063 40.858 40.800 -0.009 0.000 0.942 32 D HN 0.309 nan 8.370 nan 0.000 0.467 33 K N -0.167 120.231 120.400 -0.005 0.000 2.202 33 K HA 0.046 4.268 4.320 -0.163 0.000 0.201 33 K C 1.375 177.976 176.600 0.001 0.000 1.051 33 K CA 0.543 56.829 56.287 -0.002 0.000 0.977 33 K CB 0.548 33.047 32.500 -0.002 0.000 0.792 33 K HN -0.003 nan 8.250 nan 0.000 0.469 34 E N -0.774 119.427 120.200 0.001 0.000 2.514 34 E HA 0.087 4.339 4.350 -0.163 0.000 0.215 34 E C 0.953 177.554 176.600 0.002 0.000 0.946 34 E CA 0.475 56.876 56.400 0.003 0.000 1.038 34 E CB 1.272 30.974 29.700 0.003 0.000 1.069 34 E HN 0.410 nan 8.360 nan 0.000 0.503 35 G N 2.084 110.885 108.800 0.001 0.000 2.184 35 G HA2 -0.298 3.565 3.960 -0.163 0.000 0.264 35 G HA3 -0.298 3.565 3.960 -0.163 0.000 0.264 35 G C 0.380 175.280 174.900 0.001 0.000 0.975 35 G CA 0.443 45.544 45.100 0.001 0.000 0.642 35 G HN 0.262 nan 8.290 nan 0.000 0.536 36 I N 2.294 122.865 120.570 0.002 0.000 2.352 36 I HA 0.288 4.360 4.170 -0.163 0.000 0.290 36 I C -1.866 174.251 176.117 0.001 0.000 1.036 36 I CA -2.268 59.034 61.300 0.002 0.000 1.336 36 I CB 1.151 39.154 38.000 0.004 0.000 1.407 36 I HN -0.140 nan 8.210 nan 0.000 0.497 37 P HA 0.079 nan 4.420 nan 0.000 0.268 37 P C -2.067 175.234 177.300 0.001 0.000 1.204 37 P CA -1.081 62.019 63.100 0.001 0.000 0.768 37 P CB 0.137 31.838 31.700 0.002 0.000 0.842 38 P HA -0.233 nan 4.420 nan 0.000 0.217 38 P C 0.848 178.149 177.300 0.003 0.000 1.151 38 P CA 1.613 64.713 63.100 0.001 0.000 0.849 38 P CB -0.278 31.422 31.700 -0.000 0.000 0.787 39 D N -0.989 119.413 120.400 0.004 0.000 2.351 39 D HA -0.179 4.363 4.640 -0.163 0.000 0.216 39 D C 1.441 177.745 176.300 0.005 0.000 0.968 39 D CA 1.082 55.084 54.000 0.005 0.000 0.899 39 D CB -1.100 39.703 40.800 0.005 0.000 0.907 39 D HN 0.273 nan 8.370 nan 0.000 0.514 40 Q N -0.694 119.109 119.800 0.005 0.000 2.247 40 Q HA 0.162 4.404 4.340 -0.163 0.000 0.204 40 Q C -0.073 175.931 176.000 0.007 0.000 0.872 40 Q CA -0.050 55.756 55.803 0.006 0.000 0.951 40 Q CB 0.516 29.258 28.738 0.006 0.000 1.099 40 Q HN 0.411 nan 8.270 nan 0.000 0.501 41 Q N 0.685 120.489 119.800 0.006 0.000 2.282 41 Q HA 0.456 4.698 4.340 -0.163 0.000 0.260 41 Q C -0.725 175.279 176.000 0.007 0.000 0.964 41 Q CA -0.342 55.465 55.803 0.007 0.000 0.880 41 Q CB 1.823 30.563 28.738 0.003 0.000 1.286 41 Q HN 0.009 nan 8.270 nan 0.000 0.445 42 R N 2.056 122.562 120.500 0.010 0.000 2.562 42 R HA 0.555 4.797 4.340 -0.163 0.000 0.298 42 R C -0.907 175.401 176.300 0.013 0.000 0.961 42 R CA -0.643 55.463 56.100 0.010 0.000 0.881 42 R CB 1.405 31.713 30.300 0.013 0.000 1.159 42 R HN 0.437 nan 8.270 nan 0.000 0.450 43 L N 4.259 125.482 121.223 0.001 0.000 2.322 43 L HA 0.540 4.782 4.340 -0.163 0.000 0.281 43 L C -0.529 176.348 176.870 0.011 0.000 1.014 43 L CA -0.971 53.873 54.840 0.007 0.000 0.815 43 L CB 1.518 43.560 42.059 -0.028 0.000 1.247 43 L HN 0.374 nan 8.230 nan 0.000 0.421 44 I N 3.195 123.809 120.570 0.073 0.000 2.474 44 I HA 0.459 4.532 4.170 -0.163 0.000 0.294 44 I C -0.800 175.438 176.117 0.202 0.000 1.005 44 I CA -0.521 60.830 61.300 0.085 0.000 1.113 44 I CB 1.631 39.670 38.000 0.065 0.000 1.289 44 I HN 0.393 nan 8.210 nan 0.000 0.436 45 F N 4.723 124.652 119.950 -0.035 0.000 2.588 45 F HA 0.636 5.024 4.527 -0.233 0.000 0.318 45 F C 0.479 176.282 175.800 0.004 0.000 1.155 45 F CA -0.470 57.531 58.000 0.001 0.000 0.967 45 F CB 1.746 40.709 39.000 -0.062 0.000 1.236 45 F HN 0.734 nan 8.300 nan 0.000 0.455 46 A N 3.835 126.215 122.820 -0.733 0.000 2.687 46 A HA 0.177 4.399 4.320 -0.163 0.000 0.299 46 A C 1.677 179.127 177.584 -0.224 0.000 1.497 46 A CA 1.627 53.317 52.037 -0.579 0.000 0.751 46 A CB -2.149 16.406 19.000 -0.741 0.000 1.048 46 A HN 2.794 nan 8.150 nan 0.000 0.464 47 G N -2.064 106.645 108.800 -0.151 0.000 2.199 47 G HA2 -0.260 3.602 3.960 -0.163 0.000 0.254 47 G HA3 -0.260 3.602 3.960 -0.163 0.000 0.254 47 G C 0.097 174.978 174.900 -0.032 0.000 0.982 47 G CA 1.047 46.098 45.100 -0.081 0.000 0.632 47 G HN 1.208 nan 8.290 nan 0.000 0.529 48 K N 0.264 120.658 120.400 -0.010 0.000 2.259 48 K HA 0.498 4.720 4.320 -0.163 0.000 0.252 48 K C -0.036 176.561 176.600 -0.004 0.000 0.936 48 K CA -0.694 55.609 56.287 0.027 0.000 0.810 48 K CB 1.943 34.505 32.500 0.104 0.000 1.143 48 K HN 0.226 nan 8.250 nan 0.000 0.427 49 Q N 3.289 123.091 119.800 0.004 0.000 2.296 49 Q HA 0.165 4.407 4.340 -0.163 0.000 0.262 49 Q C -0.891 175.068 176.000 -0.069 0.000 0.981 49 Q CA -0.305 55.487 55.803 -0.018 0.000 0.905 49 Q CB 0.522 29.266 28.738 0.008 0.000 1.186 49 Q HN 0.459 nan 8.270 nan 0.000 0.399 50 L N 3.700 124.822 121.223 -0.169 0.000 2.319 50 L HA 0.248 4.491 4.340 -0.163 0.000 0.280 50 L C 0.037 176.884 176.870 -0.039 0.000 1.099 50 L CA -0.410 54.234 54.840 -0.326 0.000 0.828 50 L CB 0.756 42.562 42.059 -0.422 0.000 1.150 50 L HN 0.603 nan 8.230 nan 0.000 0.442 51 E N 2.023 122.312 120.200 0.148 0.000 2.249 51 E HA 0.162 4.415 4.350 -0.163 0.000 0.280 51 E C -0.840 175.832 176.600 0.120 0.000 1.016 51 E CA -0.515 55.969 56.400 0.140 0.000 0.830 51 E CB 0.804 30.605 29.700 0.167 0.000 1.081 51 E HN 0.285 nan 8.360 nan 0.000 0.395 52 D N 1.776 122.217 120.400 0.068 0.000 2.493 52 D HA 0.296 4.838 4.640 -0.163 0.000 0.240 52 D C 1.146 177.479 176.300 0.055 0.000 1.142 52 D CA 1.496 55.527 54.000 0.051 0.000 0.872 52 D CB 0.887 41.706 40.800 0.031 0.000 1.173 52 D HN 0.628 nan 8.370 nan 0.000 0.467 53 G N 2.538 111.368 108.800 0.049 0.000 2.352 53 G HA2 -0.219 3.643 3.960 -0.163 0.000 0.204 53 G HA3 -0.219 3.643 3.960 -0.163 0.000 0.204 53 G C 0.587 175.511 174.900 0.041 0.000 1.004 53 G CA -0.452 44.670 45.100 0.037 0.000 0.648 53 G HN 0.496 nan 8.290 nan 0.000 0.491 54 R N 1.054 121.601 120.500 0.077 0.000 2.553 54 R HA 0.618 4.860 4.340 -0.163 0.000 0.263 54 R C 0.699 177.054 176.300 0.091 0.000 1.066 54 R CA 0.345 56.488 56.100 0.070 0.000 1.135 54 R CB 0.771 31.124 30.300 0.089 0.000 1.148 54 R HN 0.400 nan 8.270 nan 0.000 0.558 55 T N -2.223 112.365 114.554 0.057 0.000 2.948 55 T HA 0.276 4.529 4.350 -0.163 0.000 0.285 55 T C 1.573 176.337 174.700 0.107 0.000 1.019 55 T CA -0.906 61.227 62.100 0.054 0.000 1.013 55 T CB 0.806 69.679 68.868 0.009 0.000 1.117 55 T HN 0.423 nan 8.240 nan 0.000 0.533 56 L N 1.137 122.390 121.223 0.051 0.000 2.043 56 L HA -0.149 4.094 4.340 -0.163 0.000 0.212 56 L C 3.176 180.064 176.870 0.029 0.000 1.075 56 L CA 1.936 56.788 54.840 0.020 0.000 0.752 56 L CB -0.878 41.143 42.059 -0.064 0.000 0.891 56 L HN 0.965 nan 8.230 nan 0.000 0.432 57 S N -1.176 114.527 115.700 0.004 0.000 2.399 57 S HA -0.207 4.165 4.470 -0.163 0.000 0.231 57 S C 1.562 176.152 174.600 -0.016 0.000 1.022 57 S CA 1.293 59.489 58.200 -0.006 0.000 0.983 57 S CB -0.454 62.736 63.200 -0.015 0.000 0.803 57 S HN 0.386 nan 8.310 nan 0.000 0.480 58 D N 0.765 121.134 120.400 -0.051 0.000 2.221 58 D HA -0.072 4.471 4.640 -0.163 0.000 0.204 58 D C 0.698 176.835 176.300 -0.272 0.000 0.982 58 D CA 1.134 55.018 54.000 -0.193 0.000 0.857 58 D CB -0.269 40.350 40.800 -0.301 0.000 0.934 58 D HN 0.657 nan 8.370 nan 0.000 0.475 59 Y N 0.045 120.353 120.300 0.013 0.000 2.555 59 Y HA 0.152 4.617 4.550 -0.143 0.000 0.259 59 Y C 0.402 176.363 175.900 0.101 0.000 1.179 59 Y CA -0.538 57.604 58.100 0.070 0.000 1.230 59 Y CB 0.058 38.561 38.460 0.072 0.000 1.146 59 Y HN -0.209 nan 8.280 nan 0.000 0.526 60 N N 1.010 119.796 118.700 0.143 0.000 2.721 60 N HA -0.223 4.419 4.740 -0.163 0.000 0.249 60 N C -0.703 174.871 175.510 0.105 0.000 1.072 60 N CA 0.799 53.920 53.050 0.119 0.000 0.710 60 N CB -1.389 37.184 38.487 0.143 0.000 0.993 60 N HN 0.420 nan 8.380 nan 0.000 0.547 61 I N 1.184 121.724 120.570 -0.050 0.000 2.363 61 I HA 0.003 4.075 4.170 -0.163 0.000 0.292 61 I C 1.000 177.040 176.117 -0.128 0.000 1.075 61 I CA 0.003 61.128 61.300 -0.291 0.000 1.333 61 I CB 0.538 38.196 38.000 -0.571 0.000 1.415 61 I HN -0.067 nan 8.210 nan 0.000 0.502 62 Q N 6.190 125.963 119.800 -0.045 0.000 2.194 62 Q HA 0.396 4.638 4.340 -0.163 0.000 0.245 62 Q C -0.104 175.880 176.000 -0.026 0.000 0.993 62 Q CA -0.958 54.838 55.803 -0.011 0.000 0.930 62 Q CB 0.909 29.672 28.738 0.041 0.000 1.238 62 Q HN 0.589 nan 8.270 nan 0.000 0.486 63 R N 0.964 121.454 120.500 -0.018 0.000 2.566 63 R HA -0.095 4.148 4.340 -0.163 0.000 0.273 63 R C -0.346 175.965 176.300 0.018 0.000 0.981 63 R CA 0.338 56.423 56.100 -0.025 0.000 1.091 63 R CB 0.138 30.431 30.300 -0.011 0.000 0.924 63 R HN 0.580 nan 8.270 nan 0.000 0.411 64 E N -0.702 119.494 120.200 -0.006 0.000 3.927 64 E HA -0.167 4.085 4.350 -0.163 0.000 0.330 64 E C -0.702 176.045 176.600 0.246 0.000 0.751 64 E CA 1.282 57.776 56.400 0.158 0.000 1.254 64 E CB -1.686 28.146 29.700 0.221 0.000 1.643 64 E HN 0.774 nan 8.360 nan 0.000 0.430 65 S N 0.770 116.542 115.700 0.120 0.000 2.579 65 S HA 0.268 4.641 4.470 -0.163 0.000 0.275 65 S C 0.438 175.176 174.600 0.230 0.000 1.345 65 S CA 0.261 58.577 58.200 0.193 0.000 1.031 65 S CB 1.086 64.321 63.200 0.058 0.000 0.892 65 S HN 0.150 nan 8.310 nan 0.000 0.529 66 T N 3.502 118.229 114.554 0.289 0.000 2.771 66 T HA 0.485 4.738 4.350 -0.163 0.000 0.281 66 T C -0.149 174.659 174.700 0.180 0.000 0.982 66 T CA -0.499 61.716 62.100 0.191 0.000 0.978 66 T CB 0.263 69.192 68.868 0.101 0.000 0.930 66 T HN 0.324 nan 8.240 nan 0.000 0.447 67 L N 3.082 124.334 121.223 0.048 0.000 2.352 67 L HA 0.564 4.806 4.340 -0.163 0.000 0.269 67 L C 0.275 177.054 176.870 -0.151 0.000 1.034 67 L CA -1.177 53.710 54.840 0.078 0.000 0.806 67 L CB 0.918 42.989 42.059 0.020 0.000 1.244 67 L HN 0.540 nan 8.230 nan 0.000 0.447 68 H N 2.028 121.149 119.070 0.085 0.000 2.505 68 H HA 0.320 4.967 4.556 0.151 0.000 0.338 68 H C -0.956 174.390 175.328 0.030 0.000 1.057 68 H CA -0.764 55.315 56.048 0.051 0.000 1.202 68 H CB 2.758 32.543 29.762 0.038 0.000 1.466 68 H HN 0.244 nan 8.280 nan 0.000 0.499 69 L N 4.545 125.824 121.223 0.093 0.000 2.265 69 L HA 0.285 4.527 4.340 -0.163 0.000 0.288 69 L C -0.927 175.981 176.870 0.062 0.000 1.058 69 L CA -0.350 54.525 54.840 0.058 0.000 0.809 69 L CB 0.746 42.822 42.059 0.029 0.000 1.179 69 L HN 0.302 nan 8.230 nan 0.000 0.429 70 V N 6.378 126.321 119.914 0.048 0.000 2.540 70 V HA 0.423 4.445 4.120 -0.163 0.000 0.302 70 V C 0.163 176.271 176.094 0.024 0.000 1.035 70 V CA -0.741 61.581 62.300 0.036 0.000 0.873 70 V CB 1.730 33.572 31.823 0.032 0.000 0.992 70 V HN 0.634 nan 8.190 nan 0.000 0.428 71 L N 5.374 126.609 121.223 0.019 0.000 2.418 71 L HA 0.683 4.926 4.340 -0.163 0.000 0.265 71 L C 0.343 177.220 176.870 0.012 0.000 1.143 71 L CA -0.463 54.386 54.840 0.014 0.000 0.809 71 L CB 0.965 43.032 42.059 0.012 0.000 1.124 71 L HN 0.772 nan 8.230 nan 0.000 0.456 72 R N 1.643 122.149 120.500 0.010 0.000 2.808 72 R HA 0.663 4.906 4.340 -0.163 0.000 0.272 72 R C -1.359 174.945 176.300 0.007 0.000 0.995 72 R CA -1.064 55.041 56.100 0.008 0.000 0.917 72 R CB 1.201 31.506 30.300 0.009 0.000 1.217 72 R HN 0.369 nan 8.270 nan 0.000 0.471 73 L N 2.008 123.234 121.223 0.006 0.000 2.416 73 L HA 0.283 4.525 4.340 -0.163 0.000 0.272 73 L C 0.895 177.768 176.870 0.006 0.000 1.161 73 L CA -0.468 54.375 54.840 0.006 0.000 0.845 73 L CB 0.432 42.494 42.059 0.005 0.000 1.119 73 L HN 0.605 nan 8.230 nan 0.000 0.464 74 R N 1.896 122.399 120.500 0.005 0.000 2.538 74 R HA 0.116 4.359 4.340 -0.163 0.000 0.282 74 R C 0.151 176.454 176.300 0.005 0.000 1.009 74 R CA -0.041 56.063 56.100 0.005 0.000 1.063 74 R CB 0.530 30.833 30.300 0.005 0.000 0.945 74 R HN 0.795 nan 8.270 nan 0.000 0.414 75 G N 2.162 110.965 108.800 0.006 0.000 2.403 75 G HA2 0.398 4.260 3.960 -0.163 0.000 0.259 75 G HA3 0.398 4.260 3.960 -0.163 0.000 0.259 75 G C -0.114 174.789 174.900 0.006 0.000 1.244 75 G CA -0.289 44.815 45.100 0.006 0.000 0.849 75 G HN 0.781 nan 8.290 nan 0.000 0.532 76 G N 0.000 108.803 108.800 0.005 0.000 5.446 76 G HA2 0.000 3.862 3.960 -0.163 0.000 0.244 76 G HA3 0.000 3.862 3.960 -0.163 0.000 0.244 76 G CA 0.000 45.103 45.100 0.005 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925