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_L DATA FIRST_RESID 8 DATA SEQUENCE PTAccFSYTS RQIPQNFIAA YFETSSQcSK PGVIFLTKRS RQVcADPSEE DATA SEQUENCE WVQKYVSDLE LS 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.309 177.300 0.015 0.000 1.155 8 P CA 0.000 63.108 63.100 0.013 0.000 0.800 8 P CB 0.000 31.706 31.700 0.011 0.000 0.726 9 T N 0.276 114.840 114.554 0.017 0.000 2.867 9 T HA 0.497 4.845 4.350 -0.003 0.000 0.297 9 T C 0.596 175.319 174.700 0.038 0.000 0.989 9 T CA 0.323 62.433 62.100 0.017 0.000 1.159 9 T CB 0.322 69.199 68.868 0.015 0.000 0.928 9 T HN 0.390 nan 8.240 nan 0.000 0.538 10 A N 4.052 126.900 122.820 0.047 0.000 2.407 10 A HA 0.561 4.879 4.320 -0.003 0.000 0.248 10 A C 0.443 178.039 177.584 0.021 0.000 1.082 10 A CA -0.630 51.448 52.037 0.069 0.000 0.785 10 A CB -0.042 19.039 19.000 0.135 0.000 1.020 10 A HN 1.034 nan 8.150 nan 0.000 0.489 11 c N 0.170 118.734 118.600 -0.059 0.000 2.994 11 c HA 0.616 5.184 4.570 -0.003 0.000 0.304 11 c C -0.281 173.566 174.090 -0.404 0.000 1.273 11 c CA -0.646 55.511 56.329 -0.287 0.000 1.537 11 c CB 1.304 43.511 42.510 -0.505 0.000 2.001 11 c HN 0.892 nan 8.230 nan 0.000 0.471 12 c N 1.521 119.809 118.600 -0.520 0.000 2.322 12 c HA 0.547 5.115 4.570 -0.003 0.000 0.324 12 c C 0.414 174.084 174.090 -0.700 0.000 1.284 12 c CA -0.312 55.754 56.329 -0.437 0.000 1.606 12 c CB -0.666 41.714 42.510 -0.216 0.000 2.251 12 c HN 0.902 nan 8.230 nan 0.000 0.502 13 F N 1.347 121.187 119.950 -0.184 0.000 2.706 13 F HA 0.192 4.716 4.527 -0.005 0.000 0.308 13 F C 1.383 176.999 175.800 -0.306 0.000 1.095 13 F CA 0.054 57.935 58.000 -0.198 0.000 1.244 13 F CB 0.082 39.020 39.000 -0.104 0.000 1.063 13 F HN 0.631 nan 8.300 nan 0.000 0.582 14 S N -1.957 113.572 115.700 -0.285 0.000 2.671 14 S HA 0.701 5.170 4.470 -0.003 0.000 0.277 14 S C -1.512 172.760 174.600 -0.546 0.000 1.165 14 S CA -0.782 57.157 58.200 -0.436 0.000 0.822 14 S CB 1.873 64.997 63.200 -0.127 0.000 1.150 14 S HN -0.028 nan 8.310 nan 0.000 0.479 15 Y N 0.014 120.344 120.300 0.051 0.000 2.562 15 Y HA 0.670 5.218 4.550 -0.004 0.000 0.343 15 Y C 1.004 176.961 175.900 0.095 0.000 1.025 15 Y CA -0.960 57.177 58.100 0.061 0.000 1.082 15 Y CB 1.148 39.639 38.460 0.051 0.000 1.264 15 Y HN 0.812 nan 8.280 nan 0.000 0.478 16 T N 0.425 115.159 114.554 0.300 0.000 2.946 16 T HA -0.002 4.346 4.350 -0.003 0.000 0.312 16 T C 1.229 176.063 174.700 0.224 0.000 1.066 16 T CA 0.755 62.997 62.100 0.236 0.000 1.138 16 T CB 0.274 69.306 68.868 0.273 0.000 1.014 16 T HN 0.871 nan 8.240 nan 0.000 0.544 17 S N 4.044 119.827 115.700 0.139 0.000 2.501 17 S HA 0.116 4.584 4.470 -0.003 0.000 0.220 17 S C 0.712 175.345 174.600 0.054 0.000 0.997 17 S CA -0.218 58.044 58.200 0.105 0.000 0.919 17 S CB -0.033 63.208 63.200 0.067 0.000 0.778 17 S HN 0.912 nan 8.310 nan 0.000 0.523 18 R N 0.288 120.793 120.500 0.007 0.000 2.888 18 R HA 0.515 4.853 4.340 -0.003 0.000 0.264 18 R C -1.010 175.070 176.300 -0.366 0.000 1.045 18 R CA -1.002 55.014 56.100 -0.140 0.000 0.962 18 R CB 0.779 31.010 30.300 -0.115 0.000 1.210 18 R HN 0.184 nan 8.270 nan 0.000 0.479 19 Q N 2.183 121.561 119.800 -0.704 0.000 2.296 19 Q HA 0.247 4.585 4.340 -0.003 0.000 0.257 19 Q C -0.896 174.686 176.000 -0.697 0.000 0.942 19 Q CA -0.794 54.166 55.803 -1.405 0.000 0.939 19 Q CB 0.919 28.684 28.738 -1.621 0.000 1.198 19 Q HN 0.535 nan 8.270 nan 0.000 0.429 20 I N 6.762 127.022 120.570 -0.517 0.000 2.752 20 I HA 0.082 4.250 4.170 -0.003 0.000 0.287 20 I C -2.012 174.099 176.117 -0.010 0.000 1.188 20 I CA -1.693 59.557 61.300 -0.083 0.000 1.427 20 I CB 0.198 38.267 38.000 0.115 0.000 1.365 20 I HN 0.578 nan 8.210 nan 0.000 0.585 21 P HA -0.012 nan 4.420 nan 0.000 0.262 21 P C 0.358 177.522 177.300 -0.227 0.000 1.199 21 P CA -0.005 62.977 63.100 -0.197 0.000 0.763 21 P CB 0.474 31.887 31.700 -0.479 0.000 0.790 22 Q N 4.366 123.997 119.800 -0.282 0.000 2.152 22 Q HA -0.281 4.057 4.340 -0.003 0.000 0.206 22 Q C 1.653 177.424 176.000 -0.382 0.000 0.985 22 Q CA 1.913 57.359 55.803 -0.595 0.000 0.863 22 Q CB -0.188 28.140 28.738 -0.683 0.000 0.904 22 Q HN 0.473 nan 8.270 nan 0.000 0.422 23 N N -0.266 118.234 118.700 -0.334 0.000 2.364 23 N HA -0.187 4.551 4.740 -0.003 0.000 0.183 23 N C 0.806 176.289 175.510 -0.044 0.000 1.022 23 N CA 1.065 53.977 53.050 -0.229 0.000 0.883 23 N CB -0.647 37.677 38.487 -0.272 0.000 0.965 23 N HN 0.375 nan 8.380 nan 0.000 0.438 24 F N 0.681 120.587 119.950 -0.075 0.000 2.693 24 F HA 0.280 4.806 4.527 -0.002 0.000 0.303 24 F C 0.427 176.214 175.800 -0.021 0.000 1.143 24 F CA -0.561 57.419 58.000 -0.034 0.000 1.389 24 F CB 0.310 39.299 39.000 -0.018 0.000 1.060 24 F HN -0.125 nan 8.300 nan 0.000 0.535 25 I N 0.314 120.945 120.570 0.102 0.000 2.378 25 I HA 0.261 4.429 4.170 -0.003 0.000 0.291 25 I C 0.731 176.901 176.117 0.089 0.000 0.992 25 I CA -0.132 61.209 61.300 0.069 0.000 1.154 25 I CB 1.260 39.212 38.000 -0.080 0.000 1.315 25 I HN -0.037 nan 8.210 nan 0.000 0.448 26 A N 5.103 128.007 122.820 0.141 0.000 1.963 26 A HA 0.736 5.055 4.320 -0.003 0.000 0.207 26 A C 0.881 178.570 177.584 0.176 0.000 1.243 26 A CA 0.658 52.774 52.037 0.131 0.000 0.728 26 A CB 0.355 19.424 19.000 0.116 0.000 0.895 26 A HN 0.734 nan 8.150 nan 0.000 0.467 27 A N -1.499 121.469 122.820 0.247 0.000 2.593 27 A HA 0.709 5.027 4.320 -0.003 0.000 0.290 27 A C -0.973 176.888 177.584 0.461 0.000 1.126 27 A CA -0.313 51.901 52.037 0.296 0.000 0.695 27 A CB 0.609 19.732 19.000 0.204 0.000 1.290 27 A HN 1.239 nan 8.150 nan 0.000 0.414 28 Y N -1.150 119.296 120.300 0.244 0.000 2.609 28 Y HA 0.878 5.428 4.550 -0.000 0.000 0.342 28 Y C -1.037 174.943 175.900 0.134 0.000 1.058 28 Y CA -1.611 56.555 58.100 0.111 0.000 1.055 28 Y CB 1.408 39.885 38.460 0.028 0.000 1.292 28 Y HN 1.320 nan 8.280 nan 0.000 0.476 29 F N -0.766 118.993 119.950 -0.318 0.000 2.711 29 F HA 0.621 5.149 4.527 0.002 0.000 0.313 29 F C -1.536 174.157 175.800 -0.178 0.000 1.141 29 F CA -1.302 56.426 58.000 -0.454 0.000 0.941 29 F CB 1.833 40.658 39.000 -0.292 0.000 1.349 29 F HN 0.750 nan 8.300 nan 0.000 0.464 30 E N 1.459 121.706 120.200 0.079 0.000 2.191 30 E HA 0.435 4.783 4.350 -0.003 0.000 0.278 30 E C -0.565 176.128 176.600 0.154 0.000 0.972 30 E CA -0.751 55.666 56.400 0.027 0.000 0.804 30 E CB 1.691 31.424 29.700 0.055 0.000 1.110 30 E HN 0.875 nan 8.360 nan 0.000 0.394 31 T N 1.515 116.086 114.554 0.030 0.000 2.855 31 T HA 0.040 4.388 4.350 -0.003 0.000 0.314 31 T C 0.655 175.388 174.700 0.055 0.000 1.077 31 T CA -0.591 61.555 62.100 0.077 0.000 1.095 31 T CB 1.282 70.131 68.868 -0.031 0.000 0.987 31 T HN 0.397 nan 8.240 nan 0.000 0.546 32 S N 0.652 116.379 115.700 0.046 0.000 2.566 32 S HA 0.083 4.551 4.470 -0.003 0.000 0.280 32 S C 1.522 176.125 174.600 0.004 0.000 1.343 32 S CA -0.225 57.986 58.200 0.020 0.000 1.036 32 S CB -0.112 63.096 63.200 0.012 0.000 0.866 32 S HN 0.796 nan 8.310 nan 0.000 0.526 33 S N 3.015 118.718 115.700 0.005 0.000 2.453 33 S HA -0.089 4.379 4.470 -0.003 0.000 0.231 33 S C 1.384 175.987 174.600 0.005 0.000 1.005 33 S CA 0.727 58.929 58.200 0.003 0.000 0.949 33 S CB -0.322 62.880 63.200 0.004 0.000 0.774 33 S HN 0.893 nan 8.310 nan 0.000 0.510 34 Q N 0.041 119.846 119.800 0.008 0.000 2.320 34 Q HA 0.285 4.623 4.340 -0.003 0.000 0.201 34 Q C -0.065 175.947 176.000 0.021 0.000 0.910 34 Q CA -0.189 55.623 55.803 0.016 0.000 0.946 34 Q CB -0.400 28.349 28.738 0.018 0.000 1.062 34 Q HN 0.338 nan 8.270 nan 0.000 0.503 35 c N 2.248 120.849 118.600 0.001 0.000 2.605 35 c HA 0.079 4.648 4.570 -0.003 0.000 0.404 35 c C 2.144 176.237 174.090 0.006 0.000 1.284 35 c CA 0.154 56.471 56.329 -0.019 0.000 2.199 35 c CB 0.925 43.369 42.510 -0.110 0.000 2.647 35 c HN 0.678 nan 8.230 nan 0.000 0.604 36 S N 1.289 117.027 115.700 0.062 0.000 2.465 36 S HA -0.091 4.377 4.470 -0.003 0.000 0.241 36 S C 0.328 174.958 174.600 0.049 0.000 1.000 36 S CA 1.168 59.426 58.200 0.097 0.000 0.964 36 S CB -0.209 63.122 63.200 0.218 0.000 0.763 36 S HN 0.831 nan 8.310 nan 0.000 0.512 37 K N 1.052 121.439 120.400 -0.021 0.000 2.477 37 K HA 0.545 4.863 4.320 -0.003 0.000 0.255 37 K C -3.204 173.390 176.600 -0.011 0.000 0.952 37 K CA -2.520 53.764 56.287 -0.005 0.000 0.826 37 K CB 1.614 34.104 32.500 -0.016 0.000 1.331 37 K HN -0.051 nan 8.250 nan 0.000 0.437 38 P HA 0.175 nan 4.420 nan 0.000 0.269 38 P C -0.728 176.601 177.300 0.048 0.000 1.215 38 P CA -0.320 62.786 63.100 0.011 0.000 0.780 38 P CB 0.671 32.365 31.700 -0.010 0.000 0.898 39 G N -0.183 108.607 108.800 -0.018 0.000 2.768 39 G HA2 0.471 4.429 3.960 -0.003 0.000 0.297 39 G HA3 0.471 4.429 3.960 -0.003 0.000 0.297 39 G C -1.800 173.008 174.900 -0.154 0.000 1.430 39 G CA -0.383 44.706 45.100 -0.018 0.000 1.030 39 G HN 0.350 nan 8.290 nan 0.000 0.553 40 V N 2.738 122.500 119.914 -0.253 0.000 2.435 40 V HA 0.498 4.616 4.120 -0.003 0.000 0.290 40 V C 0.083 175.846 176.094 -0.552 0.000 1.030 40 V CA -0.593 61.448 62.300 -0.432 0.000 0.881 40 V CB 1.474 32.950 31.823 -0.578 0.000 0.983 40 V HN 0.614 nan 8.190 nan 0.000 0.445 41 I N 5.094 125.187 120.570 -0.796 0.000 2.339 41 I HA 0.405 4.574 4.170 -0.003 0.000 0.290 41 I C -0.719 175.028 176.117 -0.616 0.000 0.994 41 I CA -0.229 60.616 61.300 -0.758 0.000 1.191 41 I CB 1.171 38.500 38.000 -1.119 0.000 1.343 41 I HN 0.401 nan 8.210 nan 0.000 0.458 42 F N 6.220 126.131 119.950 -0.065 0.000 2.385 42 F HA 0.348 4.872 4.527 -0.004 0.000 0.336 42 F C 0.039 175.900 175.800 0.101 0.000 1.100 42 F CA -0.668 57.382 58.000 0.083 0.000 1.116 42 F CB 1.152 40.263 39.000 0.184 0.000 1.166 42 F HN 0.239 nan 8.300 nan 0.000 0.511 43 L N 3.844 125.285 121.223 0.365 0.000 2.265 43 L HA 0.475 4.813 4.340 -0.003 0.000 0.289 43 L C 0.185 177.194 176.870 0.232 0.000 1.033 43 L CA -0.087 54.909 54.840 0.260 0.000 0.814 43 L CB 0.562 42.762 42.059 0.235 0.000 1.203 43 L HN 0.750 nan 8.230 nan 0.000 0.423 44 T N 0.982 115.646 114.554 0.182 0.000 2.910 44 T HA 0.424 4.773 4.350 -0.003 0.000 0.279 44 T C 0.926 175.672 174.700 0.076 0.000 0.989 44 T CA -0.491 61.693 62.100 0.139 0.000 0.968 44 T CB 1.091 70.032 68.868 0.122 0.000 1.135 44 T HN 0.656 nan 8.240 nan 0.000 0.562 45 K N -0.242 120.174 120.400 0.025 0.000 2.167 45 K HA 0.085 4.403 4.320 -0.003 0.000 0.203 45 K C 1.943 178.507 176.600 -0.060 0.000 1.052 45 K CA 0.654 56.926 56.287 -0.025 0.000 0.956 45 K CB -0.054 32.404 32.500 -0.071 0.000 0.735 45 K HN 0.424 nan 8.250 nan 0.000 0.451 46 R N 1.405 121.849 120.500 -0.093 0.000 2.849 46 R HA 0.078 4.416 4.340 -0.003 0.000 0.238 46 R C -0.515 175.774 176.300 -0.018 0.000 1.403 46 R CA 0.017 56.075 56.100 -0.071 0.000 1.303 46 R CB -0.177 30.065 30.300 -0.097 0.000 1.191 46 R HN 0.043 nan 8.270 nan 0.000 0.533 47 S N 0.574 116.277 115.700 0.006 0.000 3.608 47 S HA -0.206 4.262 4.470 -0.003 0.000 0.382 47 S C -0.171 174.456 174.600 0.045 0.000 0.945 47 S CA 0.836 59.054 58.200 0.031 0.000 1.256 47 S CB -0.875 62.338 63.200 0.021 0.000 0.913 47 S HN 0.539 nan 8.310 nan 0.000 0.518 48 R N 0.602 121.140 120.500 0.064 0.000 2.575 48 R HA 0.364 4.702 4.340 -0.003 0.000 0.293 48 R C -0.791 175.578 176.300 0.116 0.000 0.983 48 R CA -0.603 55.544 56.100 0.078 0.000 0.887 48 R CB 1.020 31.359 30.300 0.066 0.000 1.184 48 R HN 0.388 nan 8.270 nan 0.000 0.445 49 Q N 2.627 122.497 119.800 0.116 0.000 2.331 49 Q HA 0.331 4.669 4.340 -0.003 0.000 0.257 49 Q C -0.947 175.125 176.000 0.120 0.000 0.957 49 Q CA -0.559 55.323 55.803 0.132 0.000 0.923 49 Q CB 2.168 30.989 28.738 0.137 0.000 1.212 49 Q HN 0.275 nan 8.270 nan 0.000 0.443 50 V N 2.437 122.444 119.914 0.154 0.000 2.459 50 V HA 0.248 4.366 4.120 -0.003 0.000 0.295 50 V C -0.085 176.091 176.094 0.135 0.000 1.029 50 V CA -0.933 61.471 62.300 0.173 0.000 0.874 50 V CB 1.676 33.653 31.823 0.258 0.000 0.985 50 V HN 0.884 nan 8.190 nan 0.000 0.438 51 c N 4.756 123.425 118.600 0.115 0.000 2.514 51 c HA 0.737 5.305 4.570 -0.003 0.000 0.392 51 c C 0.794 175.031 174.090 0.245 0.000 1.294 51 c CA -0.182 56.211 56.329 0.106 0.000 1.957 51 c CB -0.417 42.133 42.510 0.066 0.000 2.541 51 c HN 1.026 nan 8.230 nan 0.000 0.569 52 A N 2.873 125.784 122.820 0.152 0.000 2.435 52 A HA 0.592 4.910 4.320 -0.003 0.000 0.304 52 A C -0.840 176.539 177.584 -0.342 0.000 1.064 52 A CA -0.369 51.696 52.037 0.047 0.000 0.727 52 A CB 0.837 19.845 19.000 0.014 0.000 1.284 52 A HN 0.762 nan 8.150 nan 0.000 0.415 53 D N 2.489 122.481 120.400 -0.680 0.000 2.338 53 D HA 0.295 4.933 4.640 -0.003 0.000 0.255 53 D C -1.551 174.363 176.300 -0.642 0.000 1.237 53 D CA -1.695 51.625 54.000 -1.133 0.000 0.883 53 D CB 1.185 41.456 40.800 -0.883 0.000 1.087 53 D HN 0.108 nan 8.370 nan 0.000 0.485 54 P HA -0.153 nan 4.420 nan 0.000 0.218 54 P C 0.992 178.116 177.300 -0.294 0.000 1.146 54 P CA 1.078 63.971 63.100 -0.346 0.000 0.813 54 P CB 0.128 31.684 31.700 -0.240 0.000 0.778 55 S N -2.682 112.846 115.700 -0.287 0.000 2.575 55 S HA 0.087 4.555 4.470 -0.003 0.000 0.215 55 S C 0.694 175.169 174.600 -0.208 0.000 0.966 55 S CA -0.250 57.827 58.200 -0.204 0.000 0.911 55 S CB -0.589 62.522 63.200 -0.149 0.000 0.780 55 S HN 0.113 nan 8.310 nan 0.000 0.514 56 E N 1.131 121.152 120.200 -0.297 0.000 2.349 56 E HA 0.240 4.589 4.350 -0.003 0.000 0.262 56 E C 0.739 177.148 176.600 -0.318 0.000 1.088 56 E CA -0.268 55.962 56.400 -0.284 0.000 0.899 56 E CB 0.820 30.297 29.700 -0.370 0.000 1.044 56 E HN 0.368 nan 8.360 nan 0.000 0.420 57 E N 3.032 123.121 120.200 -0.185 0.000 2.060 57 E HA -0.104 4.244 4.350 -0.003 0.000 0.189 57 E C 1.723 178.242 176.600 -0.135 0.000 0.974 57 E CA 0.731 57.060 56.400 -0.117 0.000 0.808 57 E CB -0.045 29.647 29.700 -0.014 0.000 0.768 57 E HN 0.740 nan 8.360 nan 0.000 0.453 58 W N 1.178 122.384 121.300 -0.158 0.000 2.342 58 W HA -0.176 4.481 4.660 -0.005 0.000 0.297 58 W C 1.733 177.989 176.519 -0.439 0.000 1.213 58 W CA 1.243 58.422 57.345 -0.277 0.000 1.251 58 W CB -1.140 28.117 29.460 -0.339 0.000 1.136 58 W HN 0.092 nan 8.180 nan 0.000 0.526 59 V N 2.027 121.158 119.914 -1.305 0.000 2.379 59 V HA -0.254 3.864 4.120 -0.003 0.000 0.245 59 V C 2.543 178.414 176.094 -0.371 0.000 1.044 59 V CA 2.408 64.067 62.300 -1.067 0.000 1.036 59 V CB -0.648 30.453 31.823 -1.203 0.000 0.664 59 V HN 0.255 nan 8.190 nan 0.000 0.453 60 Q N 0.069 119.667 119.800 -0.337 0.000 2.181 60 Q HA -0.238 4.100 4.340 -0.003 0.000 0.205 60 Q C 2.383 178.329 176.000 -0.090 0.000 0.980 60 Q CA 2.168 57.857 55.803 -0.190 0.000 0.862 60 Q CB -0.277 28.362 28.738 -0.166 0.000 0.905 60 Q HN 0.707 nan 8.270 nan 0.000 0.429 61 K N 0.175 120.549 120.400 -0.043 0.000 2.057 61 K HA -0.142 4.176 4.320 -0.003 0.000 0.206 61 K C 1.773 178.485 176.600 0.188 0.000 1.050 61 K CA 1.096 57.427 56.287 0.074 0.000 0.935 61 K CB -0.055 32.522 32.500 0.129 0.000 0.715 61 K HN 0.317 nan 8.250 nan 0.000 0.439 62 Y N 0.170 120.449 120.300 -0.035 0.000 2.181 62 Y HA -0.232 4.316 4.550 -0.004 0.000 0.288 62 Y C 2.337 178.206 175.900 -0.051 0.000 1.146 62 Y CA 0.462 58.539 58.100 -0.039 0.000 1.164 62 Y CB 0.092 38.476 38.460 -0.126 0.000 0.982 62 Y HN -0.128 nan 8.280 nan 0.000 0.515 63 V N -0.888 119.054 119.914 0.046 0.000 2.343 63 V HA -0.325 3.793 4.120 -0.003 0.000 0.247 63 V C 2.442 178.418 176.094 -0.197 0.000 1.051 63 V CA 2.034 64.135 62.300 -0.333 0.000 1.036 63 V CB -0.749 30.757 31.823 -0.527 0.000 0.654 63 V HN 0.372 nan 8.190 nan 0.000 0.451 64 S N -0.171 115.481 115.700 -0.081 0.000 2.356 64 S HA -0.272 4.196 4.470 -0.003 0.000 0.223 64 S C 1.894 176.490 174.600 -0.007 0.000 1.032 64 S CA 2.103 60.282 58.200 -0.035 0.000 1.005 64 S CB -0.442 62.749 63.200 -0.016 0.000 0.867 64 S HN 0.726 nan 8.310 nan 0.000 0.449 65 D N 0.403 120.806 120.400 0.005 0.000 2.117 65 D HA -0.064 4.574 4.640 -0.003 0.000 0.197 65 D C 1.967 178.274 176.300 0.012 0.000 0.987 65 D CA 1.228 55.227 54.000 -0.001 0.000 0.829 65 D CB -0.278 40.504 40.800 -0.029 0.000 0.961 65 D HN 0.443 nan 8.370 nan 0.000 0.460 66 L N 0.242 121.482 121.223 0.029 0.000 2.027 66 L HA -0.112 4.226 4.340 -0.003 0.000 0.206 66 L C 2.586 179.519 176.870 0.105 0.000 1.074 66 L CA 0.997 55.890 54.840 0.089 0.000 0.745 66 L CB -0.391 41.777 42.059 0.182 0.000 0.898 66 L HN 0.037 nan 8.230 nan 0.000 0.433 67 E N 0.284 120.536 120.200 0.087 0.000 2.031 67 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 67 E C 2.229 178.865 176.600 0.061 0.000 0.994 67 E CA 1.244 57.702 56.400 0.097 0.000 0.800 67 E CB -0.377 29.367 29.700 0.074 0.000 0.752 67 E HN 0.444 nan 8.360 nan 0.000 0.447 68 L N 0.895 122.140 121.223 0.037 0.000 2.633 68 L HA -0.066 4.272 4.340 -0.003 0.000 0.235 68 L C 0.721 177.606 176.870 0.025 0.000 1.163 68 L CA 0.218 55.073 54.840 0.026 0.000 0.859 68 L CB -0.045 42.023 42.059 0.015 0.000 0.973 68 L HN -0.091 nan 8.230 nan 0.000 0.451 69 S N 0.000 115.720 115.700 0.033 0.000 0.000 69 S HA 0.000 4.468 4.470 -0.003 0.000 0.000 69 S CA 0.000 58.217 58.200 0.029 0.000 0.000 69 S CB 0.000 63.211 63.200 0.018 0.000 0.000 69 S HN 0.000 nan 8.310 nan 0.000 0.000