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 2x6g_1_G DATA FIRST_RESID 5 DATA SEQUENCE ADTPTAccFS YTSRQIPQNF IAAYFETSSQ cSKPGVIFLT KRSRQVcXDP DATA SEQUENCE SEEWVQKYVS DLEL 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.575 177.584 -0.015 0.000 1.274 5 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 5 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 6 D N 0.800 121.192 120.400 -0.014 0.000 2.708 6 D HA -0.127 4.513 4.640 0.001 0.000 0.236 6 D C 0.249 176.541 176.300 -0.014 0.000 1.146 6 D CA 1.946 55.938 54.000 -0.012 0.000 0.662 6 D CB -1.665 39.130 40.800 -0.009 0.000 1.059 6 D HN 0.580 nan 8.370 nan 0.000 0.428 7 T N 0.883 115.425 114.554 -0.019 0.000 2.913 7 T HA 0.445 4.796 4.350 0.001 0.000 0.287 7 T C -1.658 173.028 174.700 -0.023 0.000 1.008 7 T CA -1.080 61.005 62.100 -0.024 0.000 1.067 7 T CB 1.248 70.096 68.868 -0.033 0.000 0.996 7 T HN -0.094 nan 8.240 nan 0.000 0.513 8 P HA 0.220 nan 4.420 nan 0.000 0.267 8 P C -0.634 176.649 177.300 -0.028 0.000 1.200 8 P CA -0.184 62.905 63.100 -0.017 0.000 0.772 8 P CB 0.266 31.957 31.700 -0.014 0.000 0.855 9 T N 1.351 115.892 114.554 -0.022 0.000 2.797 9 T HA 0.572 4.922 4.350 0.001 0.000 0.279 9 T C -0.204 174.472 174.700 -0.039 0.000 0.991 9 T CA -0.443 61.636 62.100 -0.035 0.000 0.979 9 T CB 1.264 70.114 68.868 -0.029 0.000 0.943 9 T HN 0.428 nan 8.240 nan 0.000 0.444 10 A N 2.320 125.105 122.820 -0.058 0.000 2.404 10 A HA 0.531 4.851 4.320 0.001 0.000 0.273 10 A C 0.130 177.652 177.584 -0.102 0.000 1.144 10 A CA -0.500 51.499 52.037 -0.064 0.000 0.806 10 A CB -0.446 18.516 19.000 -0.064 0.000 1.080 10 A HN 0.964 nan 8.150 nan 0.000 0.509 11 c N 1.797 120.303 118.600 -0.156 0.000 2.507 11 c HA 0.542 5.113 4.570 0.001 0.000 0.319 11 c C 0.239 174.064 174.090 -0.442 0.000 1.208 11 c CA -0.803 55.322 56.329 -0.340 0.000 1.619 11 c CB 0.681 42.884 42.510 -0.511 0.000 2.230 11 c HN 0.849 nan 8.230 nan 0.000 0.492 12 c N 2.190 120.521 118.600 -0.448 0.000 2.307 12 c HA 0.451 5.021 4.570 0.001 0.000 0.340 12 c C 0.685 174.411 174.090 -0.607 0.000 1.275 12 c CA -0.163 55.931 56.329 -0.392 0.000 1.811 12 c CB -0.859 41.511 42.510 -0.234 0.000 2.372 12 c HN 0.930 nan 8.230 nan 0.000 0.531 13 F N 1.306 121.134 119.950 -0.203 0.000 2.746 13 F HA 0.188 4.716 4.527 0.001 0.000 0.313 13 F C 1.351 177.000 175.800 -0.253 0.000 1.095 13 F CA 0.139 58.023 58.000 -0.194 0.000 1.224 13 F CB 0.137 39.075 39.000 -0.102 0.000 1.060 13 F HN 0.628 nan 8.300 nan 0.000 0.584 14 S N -1.444 114.155 115.700 -0.167 0.000 2.556 14 S HA 0.663 5.134 4.470 0.001 0.000 0.271 14 S C -1.351 173.087 174.600 -0.271 0.000 1.135 14 S CA -0.628 57.451 58.200 -0.202 0.000 0.858 14 S CB 1.458 64.649 63.200 -0.014 0.000 1.114 14 S HN 0.041 nan 8.310 nan 0.000 0.468 15 Y N 0.389 120.741 120.300 0.087 0.000 2.446 15 Y HA 0.592 5.143 4.550 0.001 0.000 0.338 15 Y C 1.158 177.136 175.900 0.129 0.000 1.055 15 Y CA -0.915 57.245 58.100 0.100 0.000 1.101 15 Y CB 1.764 40.277 38.460 0.089 0.000 1.221 15 Y HN 0.776 nan 8.280 nan 0.000 0.460 16 T N 0.830 115.585 114.554 0.336 0.000 2.928 16 T HA 0.042 4.392 4.350 0.001 0.000 0.305 16 T C 0.907 175.775 174.700 0.281 0.000 1.035 16 T CA 0.305 62.568 62.100 0.272 0.000 1.145 16 T CB 0.202 69.242 68.868 0.285 0.000 0.963 16 T HN 0.804 nan 8.240 nan 0.000 0.545 17 S N 4.364 120.176 115.700 0.187 0.000 2.572 17 S HA 0.327 4.798 4.470 0.001 0.000 0.228 17 S C 0.444 175.085 174.600 0.069 0.000 0.963 17 S CA -0.596 57.695 58.200 0.152 0.000 0.939 17 S CB 0.154 63.424 63.200 0.116 0.000 0.804 17 S HN 0.680 nan 8.310 nan 0.000 0.480 18 R N 1.919 122.431 120.500 0.020 0.000 2.439 18 R HA 0.324 4.665 4.340 0.001 0.000 0.310 18 R C -0.616 175.440 176.300 -0.407 0.000 0.955 18 R CA -0.440 55.575 56.100 -0.142 0.000 0.853 18 R CB 1.396 31.640 30.300 -0.094 0.000 1.171 18 R HN 0.441 nan 8.270 nan 0.000 0.449 19 Q N 3.366 122.662 119.800 -0.839 0.000 2.304 19 Q HA -0.024 4.317 4.340 0.001 0.000 0.315 19 Q C -0.651 174.801 176.000 -0.914 0.000 1.075 19 Q CA 0.644 55.429 55.803 -1.698 0.000 0.988 19 Q CB 0.521 28.388 28.738 -1.452 0.000 1.146 19 Q HN 0.509 nan 8.270 nan 0.000 0.383 20 I N 6.949 127.022 120.570 -0.828 0.000 2.353 20 I HA 0.272 4.443 4.170 0.001 0.000 0.293 20 I C -1.998 173.978 176.117 -0.234 0.000 0.992 20 I CA -2.691 58.444 61.300 -0.276 0.000 1.268 20 I CB 1.441 39.462 38.000 0.036 0.000 1.387 20 I HN 0.590 nan 8.210 nan 0.000 0.478 21 P HA -0.083 nan 4.420 nan 0.000 0.260 21 P C 0.310 177.315 177.300 -0.492 0.000 1.172 21 P CA 0.309 63.029 63.100 -0.635 0.000 0.760 21 P CB 0.482 31.401 31.700 -1.302 0.000 0.773 22 Q N 4.435 124.013 119.800 -0.371 0.000 2.135 22 Q HA -0.245 4.095 4.340 0.001 0.000 0.204 22 Q C 1.296 177.049 176.000 -0.412 0.000 0.981 22 Q CA 1.774 57.160 55.803 -0.696 0.000 0.856 22 Q CB -0.183 28.076 28.738 -0.799 0.000 0.902 22 Q HN 0.458 nan 8.270 nan 0.000 0.425 23 N N -0.365 118.198 118.700 -0.228 0.000 2.550 23 N HA -0.120 4.621 4.740 0.001 0.000 0.186 23 N C 1.092 176.708 175.510 0.176 0.000 1.110 23 N CA 0.648 53.672 53.050 -0.043 0.000 0.912 23 N CB -0.361 38.126 38.487 -0.001 0.000 0.968 23 N HN 0.387 nan 8.380 nan 0.000 0.448 24 F N 0.981 120.873 119.950 -0.096 0.000 2.407 24 F HA 0.177 4.704 4.527 0.001 0.000 0.299 24 F C 1.098 176.873 175.800 -0.043 0.000 1.097 24 F CA -0.012 57.958 58.000 -0.049 0.000 1.422 24 F CB 0.247 39.233 39.000 -0.023 0.000 1.067 24 F HN -0.095 nan 8.300 nan 0.000 0.539 25 I N -0.087 120.536 120.570 0.088 0.000 2.359 25 I HA 0.214 4.384 4.170 0.001 0.000 0.294 25 I C 0.709 176.844 176.117 0.031 0.000 0.987 25 I CA -0.238 61.084 61.300 0.035 0.000 1.225 25 I CB 1.831 39.765 38.000 -0.111 0.000 1.366 25 I HN -0.112 nan 8.210 nan 0.000 0.466 26 A N 4.858 127.729 122.820 0.084 0.000 2.108 26 A HA 0.783 5.104 4.320 0.001 0.000 0.206 26 A C 0.672 178.303 177.584 0.077 0.000 1.212 26 A CA 0.548 52.627 52.037 0.070 0.000 0.843 26 A CB 0.378 19.421 19.000 0.072 0.000 0.902 26 A HN 0.763 nan 8.150 nan 0.000 0.477 27 A N -1.495 121.394 122.820 0.115 0.000 2.566 27 A HA 0.631 4.952 4.320 0.001 0.000 0.290 27 A C -1.256 176.372 177.584 0.073 0.000 1.071 27 A CA -0.163 51.892 52.037 0.030 0.000 0.658 27 A CB 0.329 19.262 19.000 -0.110 0.000 1.285 27 A HN 1.365 nan 8.150 nan 0.000 0.427 28 Y N -1.450 118.581 120.300 -0.449 0.000 2.615 28 Y HA 0.905 5.455 4.550 0.001 0.000 0.341 28 Y C -1.800 173.475 175.900 -1.041 0.000 1.089 28 Y CA -2.408 55.394 58.100 -0.496 0.000 1.049 28 Y CB 1.077 39.409 38.460 -0.215 0.000 1.296 28 Y HN 0.694 nan 8.280 nan 0.000 0.470 29 F N 0.141 119.874 119.950 -0.362 0.000 2.619 29 F HA 0.484 5.011 4.527 0.001 0.000 0.308 29 F C -0.755 174.917 175.800 -0.212 0.000 1.097 29 F CA -1.098 56.635 58.000 -0.446 0.000 0.953 29 F CB 2.356 41.215 39.000 -0.234 0.000 1.287 29 F HN 0.492 nan 8.300 nan 0.000 0.446 30 E N 1.004 121.203 120.200 -0.001 0.000 2.197 30 E HA 0.397 4.748 4.350 0.001 0.000 0.281 30 E C -0.374 176.235 176.600 0.015 0.000 0.995 30 E CA -0.731 55.691 56.400 0.036 0.000 0.808 30 E CB 1.661 31.393 29.700 0.053 0.000 1.093 30 E HN 0.676 nan 8.360 nan 0.000 0.394 31 T N 0.049 114.601 114.554 -0.003 0.000 2.813 31 T HA 0.061 4.412 4.350 0.001 0.000 0.297 31 T C 0.652 175.333 174.700 -0.032 0.000 1.036 31 T CA -0.849 61.234 62.100 -0.028 0.000 1.044 31 T CB 1.400 70.234 68.868 -0.056 0.000 0.993 31 T HN 0.309 nan 8.240 nan 0.000 0.535 32 S N 0.546 116.219 115.700 -0.044 0.000 2.560 32 S HA 0.120 4.590 4.470 0.001 0.000 0.284 32 S C 1.704 176.284 174.600 -0.034 0.000 1.327 32 S CA -0.142 58.036 58.200 -0.037 0.000 1.055 32 S CB 0.135 63.312 63.200 -0.040 0.000 0.868 32 S HN 1.074 nan 8.310 nan 0.000 0.506 33 S N 3.517 119.203 115.700 -0.023 0.000 2.469 33 S HA -0.133 4.338 4.470 0.001 0.000 0.238 33 S C 1.406 175.996 174.600 -0.017 0.000 0.998 33 S CA 1.014 59.203 58.200 -0.018 0.000 0.957 33 S CB -0.466 62.728 63.200 -0.011 0.000 0.764 33 S HN 0.864 nan 8.310 nan 0.000 0.514 34 Q N 0.072 119.861 119.800 -0.019 0.000 2.369 34 Q HA 0.120 4.461 4.340 0.001 0.000 0.206 34 Q C 0.638 176.629 176.000 -0.016 0.000 0.963 34 Q CA 0.298 56.093 55.803 -0.013 0.000 0.894 34 Q CB -0.360 28.372 28.738 -0.009 0.000 0.965 34 Q HN 0.572 nan 8.270 nan 0.000 0.475 35 c N 1.166 119.741 118.600 -0.042 0.000 2.689 35 c HA -0.001 4.569 4.570 0.001 0.000 0.409 35 c C 2.258 176.319 174.090 -0.049 0.000 1.293 35 c CA 0.114 56.396 56.329 -0.077 0.000 2.136 35 c CB 0.741 43.158 42.510 -0.156 0.000 2.719 35 c HN 0.559 nan 8.230 nan 0.000 0.644 36 S N 0.761 116.439 115.700 -0.036 0.000 2.423 36 S HA -0.049 4.422 4.470 0.001 0.000 0.231 36 S C 0.283 174.884 174.600 0.001 0.000 1.014 36 S CA 0.997 59.209 58.200 0.020 0.000 0.965 36 S CB -0.151 63.115 63.200 0.111 0.000 0.785 36 S HN 0.823 nan 8.310 nan 0.000 0.495 37 K N 1.592 121.961 120.400 -0.053 0.000 2.422 37 K HA 0.557 4.878 4.320 0.001 0.000 0.251 37 K C -3.144 173.454 176.600 -0.003 0.000 0.933 37 K CA -2.410 53.872 56.287 -0.009 0.000 0.798 37 K CB 1.914 34.399 32.500 -0.025 0.000 1.238 37 K HN 0.033 nan 8.250 nan 0.000 0.428 38 P HA 0.291 nan 4.420 nan 0.000 0.272 38 P C -0.579 176.777 177.300 0.092 0.000 1.240 38 P CA -0.471 62.648 63.100 0.032 0.000 0.791 38 P CB 0.820 32.526 31.700 0.010 0.000 0.978 39 G N -1.170 107.655 108.800 0.042 0.000 2.702 39 G HA2 0.503 4.464 3.960 0.001 0.000 0.296 39 G HA3 0.503 4.464 3.960 0.001 0.000 0.296 39 G C -2.011 172.878 174.900 -0.019 0.000 1.463 39 G CA -0.430 44.722 45.100 0.087 0.000 0.890 39 G HN 0.378 nan 8.290 nan 0.000 0.534 40 V N 1.758 121.621 119.914 -0.086 0.000 2.495 40 V HA 0.543 4.664 4.120 0.001 0.000 0.298 40 V C -0.181 175.781 176.094 -0.220 0.000 1.031 40 V CA -0.652 61.520 62.300 -0.213 0.000 0.871 40 V CB 1.690 33.218 31.823 -0.492 0.000 0.988 40 V HN 0.637 nan 8.190 nan 0.000 0.432 41 I N 4.878 125.370 120.570 -0.130 0.000 2.330 41 I HA 0.415 4.586 4.170 0.001 0.000 0.289 41 I C -0.843 175.275 176.117 0.002 0.000 1.001 41 I CA -0.218 61.081 61.300 -0.002 0.000 1.193 41 I CB 1.114 39.190 38.000 0.128 0.000 1.345 41 I HN 0.385 nan 8.210 nan 0.000 0.461 42 F N 6.237 126.308 119.950 0.201 0.000 2.385 42 F HA 0.402 4.929 4.527 0.001 0.000 0.336 42 F C -0.023 175.897 175.800 0.199 0.000 1.100 42 F CA -0.668 57.451 58.000 0.198 0.000 1.116 42 F CB 1.285 40.420 39.000 0.224 0.000 1.166 42 F HN 0.244 nan 8.300 nan 0.000 0.511 43 L N 3.667 125.133 121.223 0.404 0.000 2.280 43 L HA 0.449 4.789 4.340 0.001 0.000 0.287 43 L C 0.281 177.291 176.870 0.234 0.000 1.023 43 L CA -0.239 54.776 54.840 0.292 0.000 0.819 43 L CB 0.939 43.169 42.059 0.284 0.000 1.212 43 L HN 0.750 nan 8.230 nan 0.000 0.420 44 T N 0.737 115.409 114.554 0.196 0.000 2.828 44 T HA 0.232 4.582 4.350 0.001 0.000 0.290 44 T C 1.175 175.930 174.700 0.093 0.000 1.019 44 T CA -0.580 61.608 62.100 0.146 0.000 1.031 44 T CB 0.775 69.716 68.868 0.122 0.000 1.001 44 T HN 0.538 nan 8.240 nan 0.000 0.531 45 K N 0.388 120.822 120.400 0.057 0.000 2.286 45 K HA -0.057 4.263 4.320 0.001 0.000 0.203 45 K C 1.758 178.364 176.600 0.009 0.000 1.045 45 K CA 1.003 57.304 56.287 0.024 0.000 0.935 45 K CB -0.289 32.206 32.500 -0.008 0.000 0.737 45 K HN 0.476 nan 8.250 nan 0.000 0.460 46 R N 0.348 120.849 120.500 0.001 0.000 2.426 46 R HA 0.137 4.478 4.340 0.001 0.000 0.263 46 R C -0.219 176.098 176.300 0.028 0.000 0.961 46 R CA 0.036 56.134 56.100 -0.003 0.000 1.086 46 R CB -0.289 29.993 30.300 -0.031 0.000 1.186 46 R HN -0.006 nan 8.270 nan 0.000 0.537 47 S N 0.003 115.735 115.700 0.054 0.000 3.641 47 S HA -0.207 4.264 4.470 0.001 0.000 0.346 47 S C -0.064 174.586 174.600 0.082 0.000 1.074 47 S CA 0.681 58.926 58.200 0.076 0.000 1.026 47 S CB -0.927 62.308 63.200 0.059 0.000 0.908 47 S HN 0.415 nan 8.310 nan 0.000 0.479 48 R N 0.879 121.435 120.500 0.094 0.000 2.368 48 R HA 0.306 4.647 4.340 0.001 0.000 0.302 48 R C 0.119 176.508 176.300 0.149 0.000 1.002 48 R CA -0.324 55.838 56.100 0.104 0.000 0.929 48 R CB 0.626 30.984 30.300 0.096 0.000 1.073 48 R HN 0.444 nan 8.270 nan 0.000 0.464 49 Q N 2.168 122.053 119.800 0.141 0.000 2.278 49 Q HA 0.385 4.725 4.340 0.001 0.000 0.257 49 Q C -0.928 175.179 176.000 0.178 0.000 0.928 49 Q CA -0.590 55.316 55.803 0.171 0.000 0.932 49 Q CB 2.281 31.098 28.738 0.132 0.000 1.221 49 Q HN 0.264 nan 8.270 nan 0.000 0.434 50 V N 1.878 121.933 119.914 0.234 0.000 2.709 50 V HA 0.340 4.460 4.120 0.001 0.000 0.308 50 V C 0.036 176.274 176.094 0.241 0.000 1.062 50 V CA -0.932 61.516 62.300 0.247 0.000 0.901 50 V CB 1.785 33.804 31.823 0.326 0.000 1.003 50 V HN 0.943 nan 8.190 nan 0.000 0.425 54 P HA -0.060 nan 4.420 nan 0.000 0.230 54 P C 1.034 178.169 177.300 -0.274 0.000 1.158 54 P CA 0.511 63.419 63.100 -0.319 0.000 0.769 54 P CB 0.171 31.745 31.700 -0.210 0.000 0.807 55 S N -1.751 113.793 115.700 -0.261 0.000 2.607 55 S HA 0.023 4.493 4.470 0.001 0.000 0.224 55 S C 0.692 175.181 174.600 -0.185 0.000 0.969 55 S CA -0.149 57.941 58.200 -0.184 0.000 0.927 55 S CB -0.732 62.386 63.200 -0.138 0.000 0.772 55 S HN 0.166 nan 8.310 nan 0.000 0.533 56 E N 1.230 121.269 120.200 -0.269 0.000 2.283 56 E HA 0.209 4.560 4.350 0.001 0.000 0.278 56 E C 0.506 176.940 176.600 -0.276 0.000 1.027 56 E CA -0.315 55.938 56.400 -0.246 0.000 0.843 56 E CB 0.845 30.360 29.700 -0.309 0.000 1.062 56 E HN 0.384 nan 8.360 nan 0.000 0.401 57 E N 3.485 123.616 120.200 -0.115 0.000 2.058 57 E HA -0.204 4.147 4.350 0.001 0.000 0.194 57 E C 1.861 178.405 176.600 -0.094 0.000 0.997 57 E CA 1.511 57.867 56.400 -0.072 0.000 0.801 57 E CB -0.116 29.590 29.700 0.009 0.000 0.746 57 E HN 0.750 nan 8.360 nan 0.000 0.450 58 W N 0.868 122.058 121.300 -0.184 0.000 2.374 58 W HA -0.121 4.540 4.660 0.001 0.000 0.288 58 W C 1.593 177.824 176.519 -0.479 0.000 1.218 58 W CA 0.605 57.746 57.345 -0.339 0.000 1.245 58 W CB -1.003 28.210 29.460 -0.412 0.000 1.126 58 W HN -0.135 nan 8.180 nan 0.000 0.545 59 V N 2.210 121.466 119.914 -1.097 0.000 2.307 59 V HA -0.319 3.801 4.120 0.001 0.000 0.245 59 V C 2.849 178.748 176.094 -0.324 0.000 1.045 59 V CA 2.466 64.255 62.300 -0.851 0.000 1.024 59 V CB -1.165 30.123 31.823 -0.892 0.000 0.651 59 V HN 0.173 nan 8.190 nan 0.000 0.449 60 Q N 0.027 119.650 119.800 -0.295 0.000 2.077 60 Q HA -0.301 4.040 4.340 0.001 0.000 0.206 60 Q C 2.393 178.340 176.000 -0.089 0.000 0.989 60 Q CA 2.187 57.886 55.803 -0.173 0.000 0.853 60 Q CB -0.293 28.362 28.738 -0.138 0.000 0.907 60 Q HN 0.618 nan 8.270 nan 0.000 0.418 61 K N 0.349 120.728 120.400 -0.035 0.000 2.002 61 K HA -0.182 4.138 4.320 0.001 0.000 0.209 61 K C 1.930 178.642 176.600 0.187 0.000 1.048 61 K CA 1.421 57.756 56.287 0.080 0.000 0.930 61 K CB -0.251 32.337 32.500 0.148 0.000 0.714 61 K HN 0.294 nan 8.250 nan 0.000 0.438 62 Y N 0.351 120.631 120.300 -0.035 0.000 2.165 62 Y HA -0.264 4.287 4.550 0.001 0.000 0.286 62 Y C 2.436 178.294 175.900 -0.070 0.000 1.155 62 Y CA 0.595 58.665 58.100 -0.051 0.000 1.164 62 Y CB -0.074 38.306 38.460 -0.132 0.000 0.978 62 Y HN -0.076 nan 8.280 nan 0.000 0.513 63 V N -0.834 119.102 119.914 0.036 0.000 2.287 63 V HA -0.333 3.788 4.120 0.001 0.000 0.248 63 V C 2.482 178.419 176.094 -0.261 0.000 1.053 63 V CA 2.139 64.220 62.300 -0.364 0.000 1.027 63 V CB -0.716 30.756 31.823 -0.586 0.000 0.646 63 V HN 0.378 nan 8.190 nan 0.000 0.447 64 S N -0.511 115.114 115.700 -0.125 0.000 2.368 64 S HA -0.211 4.260 4.470 0.001 0.000 0.224 64 S C 1.729 176.309 174.600 -0.033 0.000 1.029 64 S CA 1.741 59.900 58.200 -0.069 0.000 0.988 64 S CB -0.424 62.751 63.200 -0.041 0.000 0.838 64 S HN 0.659 nan 8.310 nan 0.000 0.462 65 D N 1.000 121.392 120.400 -0.014 0.000 2.178 65 D HA -0.031 4.609 4.640 0.001 0.000 0.202 65 D C 1.847 178.138 176.300 -0.015 0.000 0.974 65 D CA 0.452 54.444 54.000 -0.013 0.000 0.841 65 D CB -0.356 40.431 40.800 -0.022 0.000 0.953 65 D HN 0.277 nan 8.370 nan 0.000 0.478 66 L N 1.263 122.479 121.223 -0.013 0.000 2.017 66 L HA -0.122 4.219 4.340 0.001 0.000 0.208 66 L C 2.175 179.073 176.870 0.046 0.000 1.073 66 L CA 1.612 56.467 54.840 0.024 0.000 0.745 66 L CB -0.742 41.358 42.059 0.068 0.000 0.894 66 L HN -0.020 nan 8.230 nan 0.000 0.432 67 E N -0.594 119.628 120.200 0.038 0.000 2.072 67 E HA -0.049 4.302 4.350 0.001 0.000 0.191 67 E C 1.113 177.733 176.600 0.034 0.000 0.985 67 E CA 0.466 56.903 56.400 0.061 0.000 0.801 67 E CB 0.035 29.769 29.700 0.057 0.000 0.750 67 E HN 0.357 nan 8.360 nan 0.000 0.452 68 L N 0.000 121.232 121.223 0.015 0.000 2.949 68 L HA 0.000 4.341 4.340 0.001 0.000 0.249 68 L CA 0.000 54.846 54.840 0.010 0.000 0.813 68 L CB 0.000 42.061 42.059 0.003 0.000 0.961 68 L HN 0.000 nan 8.230 nan 0.000 0.502