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 3efu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 0.000 176.239 176.300 -0.101 0.000 0.000 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.000 1 M CB 0.000 32.568 32.600 -0.054 0.000 0.000 2 Q N 2.374 122.097 119.800 -0.129 0.000 2.230 2 Q HA 0.861 5.218 4.340 0.029 0.000 0.253 2 Q C -1.384 174.440 176.000 -0.293 0.000 0.919 2 Q CA -0.777 54.889 55.803 -0.228 0.000 0.908 2 Q CB 1.587 30.168 28.738 -0.261 0.000 1.245 2 Q HN 0.698 nan 8.270 nan 0.000 0.437 3 I N -1.006 119.333 120.570 -0.385 0.000 3.074 3 I HA 0.613 4.801 4.170 0.029 0.000 0.310 3 I C -1.467 174.350 176.117 -0.501 0.000 1.153 3 I CA -1.229 59.872 61.300 -0.331 0.000 0.993 3 I CB 1.791 39.695 38.000 -0.159 0.000 1.237 3 I HN 0.443 nan 8.210 nan 0.000 0.443 4 F N 2.360 122.284 119.950 -0.042 0.000 2.492 4 F HA 0.731 5.273 4.527 0.024 0.000 0.327 4 F C -0.197 175.562 175.800 -0.069 0.000 1.079 4 F CA -1.034 56.937 58.000 -0.048 0.000 0.967 4 F CB 2.154 41.128 39.000 -0.043 0.000 1.169 4 F HN 0.108 nan 8.300 nan 0.000 0.472 5 V N 2.371 122.350 119.914 0.108 0.000 2.380 5 V HA 0.276 4.413 4.120 0.029 0.000 0.286 5 V C -0.379 175.721 176.094 0.010 0.000 1.015 5 V CA -1.125 61.187 62.300 0.020 0.000 0.834 5 V CB 1.303 33.127 31.823 0.002 0.000 1.009 5 V HN 0.650 nan 8.190 nan 0.000 0.428 6 K N 3.617 123.976 120.400 -0.068 0.000 2.285 6 K HA 0.467 4.804 4.320 0.029 0.000 0.286 6 K C 0.534 177.146 176.600 0.020 0.000 1.072 6 K CA -0.213 56.047 56.287 -0.046 0.000 0.913 6 K CB 0.924 33.344 32.500 -0.132 0.000 1.067 6 K HN 0.854 nan 8.250 nan 0.000 0.479 7 T N 0.765 115.342 114.554 0.039 0.000 2.862 7 T HA 0.194 4.561 4.350 0.029 0.000 0.276 7 T C 0.941 175.677 174.700 0.061 0.000 0.974 7 T CA -0.832 61.298 62.100 0.050 0.000 0.966 7 T CB 0.693 69.581 68.868 0.033 0.000 1.072 7 T HN 0.386 nan 8.240 nan 0.000 0.538 8 L N 1.392 122.647 121.223 0.052 0.000 2.610 8 L HA 0.149 4.507 4.340 0.029 0.000 0.232 8 L C 2.711 179.600 176.870 0.031 0.000 1.149 8 L CA 1.502 56.369 54.840 0.044 0.000 0.872 8 L CB -0.996 41.084 42.059 0.034 0.000 0.992 8 L HN 1.067 nan 8.230 nan 0.000 0.447 9 T N -5.047 109.524 114.554 0.027 0.000 3.081 9 T HA 0.298 4.665 4.350 0.029 0.000 0.255 9 T C 1.490 176.202 174.700 0.020 0.000 1.113 9 T CA 0.583 62.695 62.100 0.020 0.000 1.082 9 T CB 0.261 69.139 68.868 0.017 0.000 0.939 9 T HN 0.345 nan 8.240 nan 0.000 0.506 10 G N 0.959 109.774 108.800 0.025 0.000 2.184 10 G HA2 -0.196 3.781 3.960 0.029 0.000 0.206 10 G HA3 -0.196 3.781 3.960 0.029 0.000 0.206 10 G C -0.111 174.801 174.900 0.020 0.000 0.995 10 G CA -0.005 45.108 45.100 0.021 0.000 0.651 10 G HN 0.782 nan 8.290 nan 0.000 0.511 11 K N 1.059 121.473 120.400 0.023 0.000 2.172 11 K HA 0.597 4.934 4.320 0.029 0.000 0.276 11 K C -0.738 175.880 176.600 0.031 0.000 1.013 11 K CA -0.128 56.173 56.287 0.024 0.000 0.913 11 K CB 0.738 33.251 32.500 0.022 0.000 1.055 11 K HN 0.029 nan 8.250 nan 0.000 0.461 12 T N 5.318 119.897 114.554 0.041 0.000 2.791 12 T HA 0.324 4.692 4.350 0.029 0.000 0.288 12 T C -0.095 174.659 174.700 0.090 0.000 0.999 12 T CA -0.686 61.453 62.100 0.065 0.000 0.952 12 T CB 0.247 69.156 68.868 0.069 0.000 0.938 12 T HN 0.587 nan 8.240 nan 0.000 0.444 13 I N 0.627 121.241 120.570 0.073 0.000 2.428 13 I HA 0.671 4.859 4.170 0.029 0.000 0.296 13 I C -0.143 175.994 176.117 0.034 0.000 0.985 13 I CA -0.513 60.815 61.300 0.046 0.000 1.260 13 I CB 1.366 39.374 38.000 0.015 0.000 1.389 13 I HN 0.307 nan 8.210 nan 0.000 0.484 14 T N 6.734 121.278 114.554 -0.016 0.000 2.875 14 T HA 0.657 5.025 4.350 0.029 0.000 0.284 14 T C -0.540 174.074 174.700 -0.142 0.000 0.995 14 T CA -0.318 61.694 62.100 -0.148 0.000 1.060 14 T CB 1.446 70.224 68.868 -0.151 0.000 0.967 14 T HN 0.431 nan 8.240 nan 0.000 0.476 15 L N 2.535 123.640 121.223 -0.198 0.000 2.422 15 L HA 0.559 4.916 4.340 0.029 0.000 0.264 15 L C -0.768 176.012 176.870 -0.150 0.000 0.984 15 L CA -0.748 54.010 54.840 -0.138 0.000 0.819 15 L CB 2.314 44.308 42.059 -0.109 0.000 1.330 15 L HN 0.531 nan 8.230 nan 0.000 0.410 16 E N 2.895 123.030 120.200 -0.107 0.000 2.115 16 E HA 0.612 4.979 4.350 0.029 0.000 0.282 16 E C -1.256 175.297 176.600 -0.079 0.000 0.987 16 E CA -0.401 55.942 56.400 -0.096 0.000 0.797 16 E CB 1.035 30.691 29.700 -0.073 0.000 1.086 16 E HN 0.426 nan 8.360 nan 0.000 0.397 17 V N 0.922 120.787 119.914 -0.081 0.000 3.160 17 V HA 0.719 4.857 4.120 0.029 0.000 0.310 17 V C -0.799 175.261 176.094 -0.057 0.000 1.181 17 V CA -0.983 61.278 62.300 -0.066 0.000 1.047 17 V CB 2.191 33.969 31.823 -0.074 0.000 1.068 17 V HN 0.514 nan 8.190 nan 0.000 0.441 18 E N 1.205 121.378 120.200 -0.046 0.000 2.227 18 E HA 0.498 4.865 4.350 0.029 0.000 0.268 18 E C -2.333 174.245 176.600 -0.036 0.000 0.907 18 E CA -2.283 54.095 56.400 -0.037 0.000 0.786 18 E CB 2.154 31.837 29.700 -0.028 0.000 1.191 18 E HN 0.499 nan 8.360 nan 0.000 0.411 19 P HA -0.129 nan 4.420 nan 0.000 0.221 19 P C 1.007 178.297 177.300 -0.018 0.000 1.145 19 P CA 1.221 64.304 63.100 -0.029 0.000 0.795 19 P CB 0.309 31.995 31.700 -0.023 0.000 0.775 20 S N -2.702 112.989 115.700 -0.016 0.000 2.562 20 S HA 0.009 4.496 4.470 0.029 0.000 0.221 20 S C 0.683 175.278 174.600 -0.008 0.000 0.975 20 S CA -0.010 58.183 58.200 -0.011 0.000 0.918 20 S CB -0.781 62.412 63.200 -0.011 0.000 0.772 20 S HN 0.033 nan 8.310 nan 0.000 0.531 21 D N 3.560 123.952 120.400 -0.012 0.000 2.372 21 D HA 0.245 4.902 4.640 0.029 0.000 0.243 21 D C 0.625 176.926 176.300 0.002 0.000 1.121 21 D CA 0.440 54.434 54.000 -0.010 0.000 0.898 21 D CB 1.187 41.975 40.800 -0.020 0.000 1.202 21 D HN 0.451 nan 8.370 nan 0.000 0.428 22 T N -1.095 113.463 114.554 0.006 0.000 2.882 22 T HA 0.191 4.559 4.350 0.029 0.000 0.287 22 T C 1.712 176.424 174.700 0.020 0.000 1.014 22 T CA -0.870 61.243 62.100 0.021 0.000 1.049 22 T CB 0.810 69.689 68.868 0.018 0.000 1.001 22 T HN 0.113 nan 8.240 nan 0.000 0.525 23 I N 1.573 122.168 120.570 0.041 0.000 2.361 23 I HA -0.143 4.044 4.170 0.029 0.000 0.251 23 I C 2.582 178.705 176.117 0.010 0.000 1.133 23 I CA 1.511 62.824 61.300 0.023 0.000 1.413 23 I CB -1.461 36.564 38.000 0.042 0.000 1.073 23 I HN 0.886 nan 8.210 nan 0.000 0.424 24 E N 0.873 121.083 120.200 0.016 0.000 2.153 24 E HA -0.270 4.098 4.350 0.029 0.000 0.194 24 E C 1.826 178.427 176.600 0.001 0.000 0.988 24 E CA 1.561 57.966 56.400 0.009 0.000 0.811 24 E CB -0.564 29.144 29.700 0.012 0.000 0.746 24 E HN 0.435 nan 8.360 nan 0.000 0.466 25 N N 1.160 119.860 118.700 -0.001 0.000 2.216 25 N HA -0.122 4.635 4.740 0.029 0.000 0.183 25 N C 1.813 177.315 175.510 -0.013 0.000 1.017 25 N CA 1.198 54.244 53.050 -0.007 0.000 0.861 25 N CB -0.011 38.471 38.487 -0.008 0.000 0.986 25 N HN 0.059 nan 8.380 nan 0.000 0.428 26 V N 0.992 120.896 119.914 -0.017 0.000 2.332 26 V HA -0.230 3.907 4.120 0.029 0.000 0.248 26 V C 2.176 178.256 176.094 -0.022 0.000 1.055 26 V CA 1.695 63.979 62.300 -0.027 0.000 1.038 26 V CB -0.502 31.300 31.823 -0.036 0.000 0.651 26 V HN 0.373 nan 8.190 nan 0.000 0.450 27 K N 0.197 120.588 120.400 -0.015 0.000 2.147 27 K HA -0.114 4.223 4.320 0.029 0.000 0.205 27 K C 2.286 178.880 176.600 -0.009 0.000 1.049 27 K CA 1.379 57.660 56.287 -0.010 0.000 0.936 27 K CB -0.393 32.105 32.500 -0.004 0.000 0.722 27 K HN 0.496 nan 8.250 nan 0.000 0.446 28 A N 1.842 124.657 122.820 -0.009 0.000 1.898 28 A HA -0.188 4.150 4.320 0.029 0.000 0.216 28 A C 1.867 179.444 177.584 -0.012 0.000 1.181 28 A CA 1.448 53.480 52.037 -0.008 0.000 0.620 28 A CB -0.230 18.766 19.000 -0.008 0.000 0.819 28 A HN 0.180 nan 8.150 nan 0.000 0.442 29 K N -0.392 119.998 120.400 -0.017 0.000 2.057 29 K HA -0.022 4.315 4.320 0.029 0.000 0.207 29 K C 1.789 178.377 176.600 -0.019 0.000 1.049 29 K CA 1.483 57.757 56.287 -0.021 0.000 0.931 29 K CB -0.345 32.138 32.500 -0.029 0.000 0.714 29 K HN 0.523 nan 8.250 nan 0.000 0.440 30 I N 1.180 121.739 120.570 -0.018 0.000 2.226 30 I HA -0.289 3.898 4.170 0.029 0.000 0.245 30 I C 2.855 178.967 176.117 -0.009 0.000 1.100 30 I CA 1.074 62.366 61.300 -0.014 0.000 1.374 30 I CB -0.291 37.702 38.000 -0.012 0.000 1.057 30 I HN 0.285 nan 8.210 nan 0.000 0.413 31 Q N 1.246 121.042 119.800 -0.007 0.000 2.084 31 Q HA -0.284 4.074 4.340 0.029 0.000 0.202 31 Q C 1.652 177.648 176.000 -0.006 0.000 0.978 31 Q CA 2.380 58.180 55.803 -0.005 0.000 0.844 31 Q CB -0.332 28.404 28.738 -0.003 0.000 0.898 31 Q HN 0.533 nan 8.270 nan 0.000 0.426 32 D N 0.026 120.421 120.400 -0.008 0.000 2.123 32 D HA -0.176 4.481 4.640 0.029 0.000 0.196 32 D C 1.960 178.255 176.300 -0.009 0.000 0.992 32 D CA 1.811 55.806 54.000 -0.009 0.000 0.833 32 D CB -0.016 40.777 40.800 -0.011 0.000 0.954 32 D HN 0.251 nan 8.370 nan 0.000 0.455 33 K N -0.682 119.711 120.400 -0.011 0.000 2.098 33 K HA -0.022 4.316 4.320 0.029 0.000 0.203 33 K C 1.296 177.893 176.600 -0.006 0.000 1.051 33 K CA 0.859 57.140 56.287 -0.010 0.000 0.957 33 K CB 0.298 32.789 32.500 -0.015 0.000 0.738 33 K HN -0.020 nan 8.250 nan 0.000 0.447 34 E N -0.934 119.263 120.200 -0.004 0.000 2.511 34 E HA 0.112 4.479 4.350 0.029 0.000 0.209 34 E C 0.669 177.269 176.600 0.000 0.000 0.986 34 E CA 0.633 57.032 56.400 -0.001 0.000 0.974 34 E CB 1.333 31.034 29.700 0.001 0.000 1.030 34 E HN 0.538 nan 8.360 nan 0.000 0.490 35 G N 2.101 110.900 108.800 -0.001 0.000 2.155 35 G HA2 -0.297 3.680 3.960 0.029 0.000 0.257 35 G HA3 -0.297 3.680 3.960 0.029 0.000 0.257 35 G C 0.357 175.258 174.900 0.001 0.000 0.983 35 G CA 0.319 45.419 45.100 -0.000 0.000 0.676 35 G HN 0.276 nan 8.290 nan 0.000 0.528 36 I N 1.861 122.432 120.570 0.002 0.000 2.379 36 I HA 0.228 4.415 4.170 0.029 0.000 0.290 36 I C -1.804 174.314 176.117 0.002 0.000 1.063 36 I CA -2.122 59.180 61.300 0.003 0.000 1.351 36 I CB 1.003 39.006 38.000 0.005 0.000 1.410 36 I HN -0.138 nan 8.210 nan 0.000 0.505 37 P HA 0.017 nan 4.420 nan 0.000 0.262 37 P C -2.005 175.297 177.300 0.003 0.000 1.182 37 P CA -0.753 62.349 63.100 0.003 0.000 0.761 37 P CB 0.173 31.875 31.700 0.003 0.000 0.795 38 P HA -0.215 nan 4.420 nan 0.000 0.216 38 P C 1.063 178.366 177.300 0.005 0.000 1.150 38 P CA 1.390 64.492 63.100 0.003 0.000 0.843 38 P CB -0.030 31.672 31.700 0.002 0.000 0.787 39 D N -1.008 119.395 120.400 0.005 0.000 2.265 39 D HA -0.173 4.484 4.640 0.029 0.000 0.208 39 D C 1.632 177.937 176.300 0.007 0.000 0.977 39 D CA 1.048 55.052 54.000 0.006 0.000 0.871 39 D CB -0.196 40.607 40.800 0.006 0.000 0.925 39 D HN 0.240 nan 8.370 nan 0.000 0.485 40 Q N -0.798 119.006 119.800 0.007 0.000 2.356 40 Q HA 0.129 4.487 4.340 0.029 0.000 0.205 40 Q C 0.019 176.025 176.000 0.009 0.000 0.901 40 Q CA -0.005 55.803 55.803 0.008 0.000 0.938 40 Q CB 0.579 29.321 28.738 0.008 0.000 1.081 40 Q HN 0.381 nan 8.270 nan 0.000 0.517 41 Q N 1.489 121.294 119.800 0.009 0.000 2.288 41 Q HA 0.263 4.620 4.340 0.029 0.000 0.258 41 Q C -0.473 175.533 176.000 0.010 0.000 0.957 41 Q CA 0.050 55.858 55.803 0.009 0.000 0.919 41 Q CB 1.033 29.774 28.738 0.006 0.000 1.185 41 Q HN 0.014 nan 8.270 nan 0.000 0.408 42 R N 4.126 124.635 120.500 0.014 0.000 2.358 42 R HA 0.357 4.714 4.340 0.029 0.000 0.309 42 R C -1.405 174.907 176.300 0.020 0.000 1.026 42 R CA -0.343 55.766 56.100 0.015 0.000 0.909 42 R CB 0.468 30.778 30.300 0.017 0.000 1.153 42 R HN 0.588 nan 8.270 nan 0.000 0.515 43 L N 5.873 127.101 121.223 0.008 0.000 2.307 43 L HA 0.558 4.916 4.340 0.029 0.000 0.282 43 L C -0.167 176.711 176.870 0.012 0.000 1.051 43 L CA -0.735 54.111 54.840 0.011 0.000 0.804 43 L CB 1.642 43.689 42.059 -0.021 0.000 1.197 43 L HN 0.526 nan 8.230 nan 0.000 0.431 44 I N 2.475 123.087 120.570 0.069 0.000 2.647 44 I HA 0.448 4.636 4.170 0.029 0.000 0.295 44 I C -1.268 174.964 176.117 0.192 0.000 1.078 44 I CA -0.549 60.803 61.300 0.087 0.000 1.048 44 I CB 2.495 40.545 38.000 0.084 0.000 1.239 44 I HN 0.364 nan 8.210 nan 0.000 0.421 45 F N 5.103 125.033 119.950 -0.034 0.000 2.588 45 F HA 0.630 5.164 4.527 0.012 0.000 0.318 45 F C 0.429 176.239 175.800 0.016 0.000 1.155 45 F CA -0.433 57.565 58.000 -0.004 0.000 0.967 45 F CB 1.810 40.766 39.000 -0.075 0.000 1.236 45 F HN 0.670 nan 8.300 nan 0.000 0.455 46 A N 3.719 126.132 122.820 -0.678 0.000 2.783 46 A HA 0.141 4.478 4.320 0.029 0.000 0.292 46 A C 1.697 179.167 177.584 -0.189 0.000 1.495 46 A CA 1.552 53.284 52.037 -0.508 0.000 0.787 46 A CB -2.232 16.392 19.000 -0.626 0.000 1.017 46 A HN 2.790 nan 8.150 nan 0.000 0.516 47 G N -2.105 106.625 108.800 -0.117 0.000 2.168 47 G HA2 -0.295 3.682 3.960 0.029 0.000 0.263 47 G HA3 -0.295 3.682 3.960 0.029 0.000 0.263 47 G C 0.038 174.929 174.900 -0.014 0.000 0.977 47 G CA 1.182 46.246 45.100 -0.059 0.000 0.659 47 G HN 1.192 nan 8.290 nan 0.000 0.533 48 K N 0.201 120.607 120.400 0.010 0.000 2.244 48 K HA 0.431 4.768 4.320 0.029 0.000 0.260 48 K C 0.115 176.725 176.600 0.017 0.000 0.951 48 K CA -0.627 55.692 56.287 0.053 0.000 0.826 48 K CB 1.706 34.293 32.500 0.144 0.000 1.108 48 K HN 0.269 nan 8.250 nan 0.000 0.433 49 Q N 4.333 124.149 119.800 0.027 0.000 2.295 49 Q HA 0.178 4.535 4.340 0.029 0.000 0.259 49 Q C -0.766 175.219 176.000 -0.025 0.000 0.976 49 Q CA -0.405 55.400 55.803 0.002 0.000 0.923 49 Q CB 0.530 29.283 28.738 0.024 0.000 1.185 49 Q HN 0.495 nan 8.270 nan 0.000 0.410 50 L N 3.321 124.463 121.223 -0.134 0.000 2.426 50 L HA 0.251 4.608 4.340 0.029 0.000 0.271 50 L C 0.322 177.203 176.870 0.018 0.000 1.169 50 L CA 0.097 54.798 54.840 -0.232 0.000 0.836 50 L CB 0.613 42.459 42.059 -0.355 0.000 1.112 50 L HN 0.685 nan 8.230 nan 0.000 0.465 51 E N 1.248 121.557 120.200 0.181 0.000 2.175 51 E HA 0.075 4.443 4.350 0.029 0.000 0.278 51 E C -0.117 176.555 176.600 0.119 0.000 0.969 51 E CA -0.748 55.739 56.400 0.146 0.000 0.796 51 E CB 1.397 31.197 29.700 0.167 0.000 1.104 51 E HN 0.538 nan 8.360 nan 0.000 0.395 52 D N 3.047 123.488 120.400 0.069 0.000 2.172 52 D HA -0.176 4.481 4.640 0.029 0.000 0.196 52 D C 1.517 177.848 176.300 0.053 0.000 0.999 52 D CA 1.542 55.572 54.000 0.050 0.000 0.856 52 D CB -0.106 40.713 40.800 0.033 0.000 0.934 52 D HN 0.658 nan 8.370 nan 0.000 0.453 53 G N -0.377 108.456 108.800 0.054 0.000 2.920 53 G HA2 -0.075 3.902 3.960 0.029 0.000 0.208 53 G HA3 -0.075 3.902 3.960 0.029 0.000 0.208 53 G C 0.861 175.787 174.900 0.043 0.000 1.159 53 G CA -0.139 44.984 45.100 0.040 0.000 0.784 53 G HN 0.033 nan 8.290 nan 0.000 0.535 54 R N 0.130 120.677 120.500 0.078 0.000 2.549 54 R HA 0.522 4.879 4.340 0.029 0.000 0.259 54 R C 0.337 176.693 176.300 0.093 0.000 1.095 54 R CA -0.174 55.967 56.100 0.068 0.000 1.148 54 R CB 0.142 30.491 30.300 0.082 0.000 1.181 54 R HN 0.191 nan 8.270 nan 0.000 0.571 55 T N -2.968 111.625 114.554 0.064 0.000 2.950 55 T HA 0.374 4.741 4.350 0.029 0.000 0.288 55 T C 1.618 176.396 174.700 0.129 0.000 1.035 55 T CA -0.891 61.248 62.100 0.066 0.000 1.028 55 T CB 0.926 69.804 68.868 0.016 0.000 1.109 55 T HN 0.381 nan 8.240 nan 0.000 0.514 56 L N 1.199 122.469 121.223 0.077 0.000 2.083 56 L HA -0.097 4.260 4.340 0.029 0.000 0.209 56 L C 3.138 180.042 176.870 0.057 0.000 1.083 56 L CA 1.720 56.595 54.840 0.059 0.000 0.752 56 L CB -0.756 41.278 42.059 -0.042 0.000 0.899 56 L HN 0.955 nan 8.230 nan 0.000 0.433 57 S N -1.101 114.612 115.700 0.021 0.000 2.399 57 S HA -0.198 4.290 4.470 0.029 0.000 0.231 57 S C 1.551 176.149 174.600 -0.004 0.000 1.022 57 S CA 1.238 59.441 58.200 0.005 0.000 0.983 57 S CB -0.414 62.781 63.200 -0.008 0.000 0.803 57 S HN 0.361 nan 8.310 nan 0.000 0.480 58 D N 0.913 121.287 120.400 -0.042 0.000 2.182 58 D HA -0.072 4.586 4.640 0.029 0.000 0.201 58 D C 0.954 177.116 176.300 -0.229 0.000 0.986 58 D CA 1.164 55.059 54.000 -0.175 0.000 0.847 58 D CB -0.354 40.261 40.800 -0.309 0.000 0.942 58 D HN 0.662 nan 8.370 nan 0.000 0.467 59 Y N -0.165 120.145 120.300 0.017 0.000 2.457 59 Y HA 0.155 4.721 4.550 0.026 0.000 0.263 59 Y C 0.830 176.789 175.900 0.098 0.000 1.164 59 Y CA -0.088 58.055 58.100 0.071 0.000 1.274 59 Y CB -0.235 38.273 38.460 0.079 0.000 1.097 59 Y HN -0.069 nan 8.280 nan 0.000 0.523 60 N N 0.542 119.330 118.700 0.146 0.000 2.782 60 N HA -0.227 4.530 4.740 0.029 0.000 0.251 60 N C -0.670 174.887 175.510 0.079 0.000 1.101 60 N CA -0.170 52.952 53.050 0.120 0.000 0.764 60 N CB -0.909 37.678 38.487 0.167 0.000 1.122 60 N HN 0.254 nan 8.380 nan 0.000 0.561 61 I N 1.845 122.360 120.570 -0.092 0.000 2.517 61 I HA -0.000 4.187 4.170 0.029 0.000 0.285 61 I C 0.865 176.893 176.117 -0.147 0.000 1.106 61 I CA 0.606 61.688 61.300 -0.365 0.000 1.402 61 I CB 0.841 38.477 38.000 -0.606 0.000 1.399 61 I HN 0.213 nan 8.210 nan 0.000 0.535 62 Q N 5.527 125.286 119.800 -0.068 0.000 2.712 62 Q HA 0.383 4.740 4.340 0.029 0.000 0.267 62 Q C -0.540 175.454 176.000 -0.010 0.000 1.062 62 Q CA -1.197 54.596 55.803 -0.015 0.000 0.888 62 Q CB 1.532 30.291 28.738 0.035 0.000 1.374 62 Q HN 0.485 nan 8.270 nan 0.000 0.498 63 K N 1.069 121.470 120.400 0.003 0.000 2.527 63 K HA -0.093 4.245 4.320 0.029 0.000 0.278 63 K C -0.473 176.163 176.600 0.060 0.000 0.981 63 K CA 0.139 56.430 56.287 0.007 0.000 1.009 63 K CB 0.365 32.870 32.500 0.009 0.000 0.895 63 K HN 0.495 nan 8.250 nan 0.000 0.493 64 E N -1.121 119.125 120.200 0.077 0.000 3.799 64 E HA -0.184 4.184 4.350 0.029 0.000 0.320 64 E C -0.652 176.141 176.600 0.322 0.000 0.760 64 E CA 1.245 57.802 56.400 0.262 0.000 1.153 64 E CB -2.035 27.815 29.700 0.250 0.000 1.589 64 E HN 0.715 nan 8.360 nan 0.000 0.448 65 S N 0.447 116.262 115.700 0.191 0.000 2.576 65 S HA 0.290 4.777 4.470 0.029 0.000 0.272 65 S C 0.457 175.225 174.600 0.279 0.000 1.352 65 S CA 0.341 58.679 58.200 0.230 0.000 1.021 65 S CB 0.950 64.195 63.200 0.075 0.000 0.887 65 S HN 0.173 nan 8.310 nan 0.000 0.542 66 T N 3.153 117.882 114.554 0.292 0.000 2.809 66 T HA 0.490 4.857 4.350 0.029 0.000 0.284 66 T C -0.355 174.435 174.700 0.150 0.000 0.992 66 T CA -0.511 61.696 62.100 0.179 0.000 0.957 66 T CB 0.362 69.247 68.868 0.030 0.000 0.942 66 T HN 0.327 nan 8.240 nan 0.000 0.439 67 L N 2.939 124.190 121.223 0.046 0.000 2.352 67 L HA 0.569 4.926 4.340 0.029 0.000 0.269 67 L C 0.202 176.984 176.870 -0.148 0.000 1.034 67 L CA -1.193 53.680 54.840 0.056 0.000 0.806 67 L CB 0.984 43.056 42.059 0.022 0.000 1.244 67 L HN 0.517 nan 8.230 nan 0.000 0.447 68 H N 2.210 121.330 119.070 0.083 0.000 2.459 68 H HA 0.388 4.959 4.556 0.024 0.000 0.332 68 H C -1.045 174.300 175.328 0.029 0.000 1.094 68 H CA -0.639 55.437 56.048 0.047 0.000 1.224 68 H CB 2.671 32.452 29.762 0.031 0.000 1.449 68 H HN 0.209 nan 8.280 nan 0.000 0.484 69 L N 4.798 126.089 121.223 0.114 0.000 2.298 69 L HA 0.311 4.669 4.340 0.029 0.000 0.284 69 L C -1.142 175.768 176.870 0.067 0.000 1.013 69 L CA -0.573 54.308 54.840 0.068 0.000 0.824 69 L CB 0.977 43.058 42.059 0.037 0.000 1.221 69 L HN 0.269 nan 8.230 nan 0.000 0.418 70 V N 6.098 126.043 119.914 0.052 0.000 2.417 70 V HA 0.400 4.537 4.120 0.029 0.000 0.291 70 V C -0.119 175.990 176.094 0.025 0.000 1.024 70 V CA -0.733 61.589 62.300 0.037 0.000 0.861 70 V CB 1.567 33.408 31.823 0.029 0.000 0.985 70 V HN 0.511 nan 8.190 nan 0.000 0.436 71 L N 5.316 126.552 121.223 0.021 0.000 2.360 71 L HA 0.404 4.761 4.340 0.029 0.000 0.276 71 L C 0.676 177.554 176.870 0.012 0.000 1.121 71 L CA 0.713 55.563 54.840 0.015 0.000 0.845 71 L CB 0.342 42.410 42.059 0.014 0.000 1.143 71 L HN 0.611 nan 8.230 nan 0.000 0.452 72 R N 0.000 120.507 120.500 0.011 0.000 2.786 72 R HA 0.000 4.357 4.340 0.029 0.000 0.208 72 R CA 0.000 56.106 56.100 0.009 0.000 0.921 72 R CB 0.000 30.306 30.300 0.009 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535