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 3kiv_1_A DATA FIRST_RESID 0 DATA SEQUENCE QcYHGNGQSY RGTFSTTVTG RTcQSWSSMT PHRHQRXTPE NYPNDGLTMN DATA SEQUENCE YcRNPDADTX GPWcFTTDPS IRWEYcNLTR c 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 0 Q HA 0.000 nan 4.340 nan 0.000 0.214 0 Q C 0.000 175.885 176.000 -0.192 0.000 1.003 0 Q CA 0.000 55.723 55.803 -0.133 0.000 1.022 0 Q CB 0.000 28.649 28.738 -0.148 0.000 1.108 1 c N -0.549 117.963 118.600 -0.146 0.000 2.802 1 c HA 0.914 5.474 4.570 -0.016 0.000 0.307 1 c C -0.544 173.423 174.090 -0.204 0.000 1.222 1 c CA -1.046 55.122 56.329 -0.268 0.000 1.580 1 c CB 0.507 42.815 42.510 -0.337 0.000 2.119 1 c HN 0.309 nan 8.230 nan 0.000 0.479 2 Y N 0.212 120.339 120.300 -0.288 0.000 2.420 2 Y HA 0.751 5.292 4.550 -0.014 0.000 0.334 2 Y C -0.046 175.719 175.900 -0.226 0.000 1.094 2 Y CA -1.095 56.890 58.100 -0.191 0.000 1.126 2 Y CB 0.631 38.935 38.460 -0.260 0.000 1.217 2 Y HN 0.777 nan 8.280 nan 0.000 0.462 3 H N 1.700 120.904 119.070 0.224 0.000 2.502 3 H HA 0.462 5.008 4.556 -0.016 0.000 0.338 3 H C 0.911 176.370 175.328 0.218 0.000 1.155 3 H CA -0.230 55.894 56.048 0.127 0.000 1.237 3 H CB 1.448 31.258 29.762 0.081 0.000 1.534 3 H HN 1.103 nan 8.280 nan 0.000 0.523 4 G N 2.057 111.011 108.800 0.256 0.000 2.660 4 G HA2 -0.456 3.495 3.960 -0.016 0.000 0.321 4 G HA3 -0.456 3.495 3.960 -0.016 0.000 0.321 4 G C 0.735 175.798 174.900 0.273 0.000 1.246 4 G CA 0.950 46.171 45.100 0.201 0.000 1.000 4 G HN 0.921 nan 8.290 nan 0.000 0.550 5 N N 1.491 120.313 118.700 0.203 0.000 2.270 5 N HA 0.379 5.110 4.740 -0.016 0.000 0.198 5 N C 1.572 177.074 175.510 -0.014 0.000 1.117 5 N CA 0.893 54.020 53.050 0.127 0.000 0.845 5 N CB 0.409 38.944 38.487 0.080 0.000 0.980 5 N HN 2.111 nan 8.380 nan 0.000 0.486 6 G N 0.682 109.516 108.800 0.057 0.000 2.162 6 G HA2 -0.325 3.626 3.960 -0.016 0.000 0.260 6 G HA3 -0.325 3.626 3.960 -0.016 0.000 0.260 6 G C 0.832 175.758 174.900 0.043 0.000 0.976 6 G CA 0.338 45.381 45.100 -0.095 0.000 0.655 6 G HN 0.407 nan 8.290 nan 0.000 0.533 7 Q N -0.007 119.835 119.800 0.069 0.000 2.170 7 Q HA -0.049 4.282 4.340 -0.016 0.000 0.203 7 Q C 2.398 178.438 176.000 0.066 0.000 0.976 7 Q CA 1.775 57.611 55.803 0.055 0.000 0.858 7 Q CB -0.129 28.641 28.738 0.053 0.000 0.907 7 Q HN 0.663 nan 8.270 nan 0.000 0.433 8 S N -0.318 115.447 115.700 0.108 0.000 2.575 8 S HA 0.001 4.461 4.470 -0.016 0.000 0.215 8 S C 0.197 174.887 174.600 0.149 0.000 0.966 8 S CA -0.427 57.835 58.200 0.102 0.000 0.911 8 S CB -0.181 63.076 63.200 0.094 0.000 0.780 8 S HN 0.321 nan 8.310 nan 0.000 0.514 9 Y N 3.491 123.828 120.300 0.062 0.000 2.526 9 Y HA 0.282 4.822 4.550 -0.017 0.000 0.330 9 Y C 0.641 176.568 175.900 0.046 0.000 1.156 9 Y CA -0.255 57.894 58.100 0.082 0.000 1.419 9 Y CB 0.364 38.876 38.460 0.087 0.000 1.250 9 Y HN -0.132 nan 8.280 nan 0.000 0.540 10 R N 4.991 125.140 120.500 -0.585 0.000 2.661 10 R HA 0.258 4.588 4.340 -0.016 0.000 0.429 10 R C 0.095 176.006 176.300 -0.649 0.000 1.044 10 R CA 0.041 55.853 56.100 -0.481 0.000 1.065 10 R CB 0.502 30.689 30.300 -0.189 0.000 1.377 10 R HN 0.895 nan 8.270 nan 0.000 0.600 11 G N -0.188 107.760 108.800 -1.420 0.000 2.580 11 G HA2 0.209 4.159 3.960 -0.016 0.000 0.278 11 G HA3 0.209 4.159 3.960 -0.016 0.000 0.278 11 G C 0.675 175.216 174.900 -0.599 0.000 1.212 11 G CA -0.133 44.460 45.100 -0.846 0.000 0.939 11 G HN 0.116 nan 8.290 nan 0.000 0.513 12 T N -2.144 112.157 114.554 -0.423 0.000 3.186 12 T HA 0.245 4.586 4.350 -0.016 0.000 0.257 12 T C 0.195 174.745 174.700 -0.251 0.000 1.029 12 T CA -0.455 61.172 62.100 -0.787 0.000 0.916 12 T CB -0.360 68.154 68.868 -0.590 0.000 1.041 12 T HN 0.158 nan 8.240 nan 0.000 0.562 13 F N 3.724 123.667 119.950 -0.012 0.000 2.484 13 F HA 0.407 4.924 4.527 -0.016 0.000 0.360 13 F C 0.950 176.857 175.800 0.180 0.000 1.101 13 F CA -0.362 57.709 58.000 0.118 0.000 1.251 13 F CB 1.026 40.133 39.000 0.179 0.000 1.132 13 F HN 0.244 nan 8.300 nan 0.000 0.570 14 S N 1.035 116.576 115.700 -0.264 0.000 3.025 14 S HA 0.292 4.753 4.470 -0.016 0.000 0.251 14 S C -0.358 174.136 174.600 -0.177 0.000 0.954 14 S CA -0.479 57.686 58.200 -0.058 0.000 1.092 14 S CB -0.119 63.116 63.200 0.058 0.000 1.079 14 S HN 0.471 nan 8.310 nan 0.000 0.543 15 T N 1.884 116.260 114.554 -0.296 0.000 2.861 15 T HA 0.526 4.866 4.350 -0.016 0.000 0.287 15 T C -0.175 174.633 174.700 0.179 0.000 1.003 15 T CA -0.334 61.701 62.100 -0.109 0.000 0.977 15 T CB 1.863 70.587 68.868 -0.241 0.000 0.996 15 T HN 0.165 nan 8.240 nan 0.000 0.448 16 T N 1.434 116.061 114.554 0.120 0.000 2.828 16 T HA 0.159 4.500 4.350 -0.016 0.000 0.290 16 T C 1.648 176.436 174.700 0.146 0.000 1.019 16 T CA -0.278 61.902 62.100 0.133 0.000 1.031 16 T CB 1.201 70.106 68.868 0.061 0.000 1.001 16 T HN 0.433 nan 8.240 nan 0.000 0.531 17 V N 2.211 122.203 119.914 0.129 0.000 2.407 17 V HA -0.116 3.994 4.120 -0.016 0.000 0.248 17 V C 2.540 178.675 176.094 0.068 0.000 1.055 17 V CA 2.553 64.917 62.300 0.107 0.000 1.049 17 V CB -0.513 31.370 31.823 0.099 0.000 0.662 17 V HN 1.078 nan 8.190 nan 0.000 0.455 18 T N -1.013 113.567 114.554 0.043 0.000 3.055 18 T HA 0.137 4.478 4.350 -0.016 0.000 0.265 18 T C 1.258 175.975 174.700 0.028 0.000 1.111 18 T CA 1.362 63.474 62.100 0.021 0.000 1.118 18 T CB -0.355 68.508 68.868 -0.007 0.000 0.909 18 T HN 1.161 nan 8.240 nan 0.000 0.501 19 G N 1.191 110.018 108.800 0.046 0.000 2.141 19 G HA2 -0.215 3.735 3.960 -0.016 0.000 0.231 19 G HA3 -0.215 3.735 3.960 -0.016 0.000 0.231 19 G C 0.196 175.111 174.900 0.026 0.000 0.984 19 G CA 0.145 45.272 45.100 0.045 0.000 0.660 19 G HN 0.602 nan 8.290 nan 0.000 0.525 20 R N 0.127 120.641 120.500 0.023 0.000 2.801 20 R HA 0.547 4.877 4.340 -0.016 0.000 0.273 20 R C 0.411 176.715 176.300 0.008 0.000 1.080 20 R CA 0.765 56.874 56.100 0.015 0.000 1.197 20 R CB 0.287 30.597 30.300 0.016 0.000 1.109 20 R HN 0.142 nan 8.270 nan 0.000 0.535 21 T N 1.223 115.778 114.554 0.002 0.000 2.902 21 T HA 0.278 4.619 4.350 -0.016 0.000 0.283 21 T C -0.424 174.270 174.700 -0.009 0.000 1.009 21 T CA -0.560 61.530 62.100 -0.016 0.000 1.051 21 T CB 0.936 69.790 68.868 -0.024 0.000 0.999 21 T HN 0.546 nan 8.240 nan 0.000 0.474 22 c N 3.002 121.585 118.600 -0.029 0.000 2.601 22 c HA 0.318 4.879 4.570 -0.016 0.000 0.409 22 c C 0.928 174.963 174.090 -0.093 0.000 1.293 22 c CA -0.616 55.675 56.329 -0.065 0.000 2.101 22 c CB -0.190 42.268 42.510 -0.086 0.000 2.639 22 c HN 0.827 nan 8.230 nan 0.000 0.592 23 Q N 2.039 121.774 119.800 -0.108 0.000 2.299 23 Q HA 0.228 4.559 4.340 -0.016 0.000 0.246 23 Q C -0.222 175.621 176.000 -0.262 0.000 0.935 23 Q CA -0.121 55.623 55.803 -0.099 0.000 0.887 23 Q CB 0.779 29.526 28.738 0.016 0.000 1.223 23 Q HN 0.803 nan 8.270 nan 0.000 0.439 24 S N 2.692 118.292 115.700 -0.167 0.000 2.549 24 S HA -0.012 4.448 4.470 -0.016 0.000 0.283 24 S C 0.247 174.795 174.600 -0.087 0.000 1.320 24 S CA -0.357 57.752 58.200 -0.153 0.000 1.058 24 S CB 0.162 63.335 63.200 -0.046 0.000 0.882 24 S HN 0.723 nan 8.310 nan 0.000 0.498 25 W N 1.973 123.321 121.300 0.079 0.000 2.350 25 W HA -0.165 4.479 4.660 -0.027 0.000 0.289 25 W C 2.632 179.273 176.519 0.202 0.000 1.215 25 W CA 1.048 58.497 57.345 0.175 0.000 1.236 25 W CB -0.624 28.886 29.460 0.082 0.000 1.130 25 W HN 0.810 nan 8.180 nan 0.000 0.541 26 S N -1.164 114.710 115.700 0.290 0.000 2.481 26 S HA -0.024 4.437 4.470 -0.016 0.000 0.231 26 S C 1.092 175.733 174.600 0.069 0.000 0.996 26 S CA 0.498 58.784 58.200 0.144 0.000 0.942 26 S CB -0.437 62.816 63.200 0.089 0.000 0.768 26 S HN 0.017 nan 8.310 nan 0.000 0.520 27 S N 0.795 116.541 115.700 0.077 0.000 2.545 27 S HA 0.420 4.881 4.470 -0.016 0.000 0.275 27 S C 0.763 175.369 174.600 0.009 0.000 1.299 27 S CA -0.634 57.580 58.200 0.024 0.000 1.048 27 S CB 0.438 63.642 63.200 0.007 0.000 0.938 27 S HN 0.293 nan 8.310 nan 0.000 0.496 28 M N 3.194 122.763 119.600 -0.051 0.000 2.428 28 M HA 0.156 4.627 4.480 -0.016 0.000 0.239 28 M C 0.062 176.333 176.300 -0.047 0.000 1.121 28 M CA 0.370 55.620 55.300 -0.084 0.000 1.019 28 M CB -0.660 31.882 32.600 -0.096 0.000 1.485 28 M HN 0.526 nan 8.290 nan 0.000 0.484 29 T N 0.252 114.781 114.554 -0.040 0.000 2.861 29 T HA 0.405 4.745 4.350 -0.016 0.000 0.287 29 T C -2.019 172.632 174.700 -0.083 0.000 1.003 29 T CA -1.142 60.917 62.100 -0.067 0.000 0.977 29 T CB 2.430 71.261 68.868 -0.062 0.000 0.996 29 T HN -0.049 nan 8.240 nan 0.000 0.448 30 P HA 0.036 nan 4.420 nan 0.000 0.231 30 P C -0.232 176.870 177.300 -0.330 0.000 1.168 30 P CA 0.561 63.485 63.100 -0.293 0.000 0.779 30 P CB -0.002 31.433 31.700 -0.441 0.000 0.844 31 H N -0.442 118.628 119.070 -0.000 0.000 2.467 31 H HA 0.492 5.036 4.556 -0.019 0.000 0.326 31 H C 0.178 175.473 175.328 -0.055 0.000 1.094 31 H CA -0.660 55.381 56.048 -0.012 0.000 1.253 31 H CB 0.948 30.729 29.762 0.032 0.000 1.439 31 H HN -0.230 nan 8.280 nan 0.000 0.479 32 R N 2.985 123.520 120.500 0.058 0.000 2.357 32 R HA 0.302 4.632 4.340 -0.016 0.000 0.296 32 R C -0.194 176.101 176.300 -0.009 0.000 1.052 32 R CA -0.341 55.745 56.100 -0.022 0.000 0.988 32 R CB 0.422 30.708 30.300 -0.023 0.000 1.025 32 R HN 0.855 nan 8.270 nan 0.000 0.469 33 H N -0.288 118.688 119.070 -0.158 0.000 2.932 33 H HA 0.190 4.750 4.556 0.007 0.000 0.307 33 H C -0.934 174.395 175.328 0.001 0.000 1.391 33 H CA -0.762 55.206 56.048 -0.133 0.000 1.130 33 H CB 1.183 30.649 29.762 -0.494 0.000 1.836 33 H HN 0.325 nan 8.280 nan 0.000 0.522 34 Q N 0.525 120.466 119.800 0.235 0.000 2.159 34 Q HA 0.244 4.575 4.340 -0.016 0.000 0.217 34 Q C 0.072 176.357 176.000 0.475 0.000 0.818 34 Q CA -0.213 55.724 55.803 0.223 0.000 1.008 34 Q CB 0.605 29.459 28.738 0.192 0.000 1.148 34 Q HN 0.409 nan 8.270 nan 0.000 0.491 38 P HA -0.099 nan 4.420 nan 0.000 0.218 38 P C 1.013 178.362 177.300 0.082 0.000 1.146 38 P CA 1.305 64.457 63.100 0.087 0.000 0.813 38 P CB 0.134 31.868 31.700 0.056 0.000 0.778 39 E N -0.276 119.975 120.200 0.085 0.000 2.072 39 E HA -0.122 4.218 4.350 -0.016 0.000 0.191 39 E C 1.802 178.415 176.600 0.021 0.000 0.985 39 E CA 1.079 57.505 56.400 0.042 0.000 0.801 39 E CB -0.429 29.289 29.700 0.031 0.000 0.750 39 E HN 0.311 nan 8.360 nan 0.000 0.452 40 N N -0.634 118.096 118.700 0.050 0.000 2.405 40 N HA -0.024 4.706 4.740 -0.016 0.000 0.175 40 N C -0.316 175.015 175.510 -0.297 0.000 1.051 40 N CA 0.590 53.579 53.050 -0.102 0.000 0.899 40 N CB 0.488 38.918 38.487 -0.094 0.000 1.000 40 N HN 0.196 nan 8.380 nan 0.000 0.451 41 Y N -0.162 120.131 120.300 -0.012 0.000 2.511 41 Y HA 0.374 4.912 4.550 -0.020 0.000 0.356 41 Y C -1.868 173.998 175.900 -0.058 0.000 1.002 41 Y CA -1.894 56.182 58.100 -0.039 0.000 1.127 41 Y CB 1.456 39.875 38.460 -0.068 0.000 1.137 41 Y HN -0.055 nan 8.280 nan 0.000 0.652 42 P HA -0.060 nan 4.420 nan 0.000 0.231 42 P C 0.207 177.514 177.300 0.012 0.000 1.158 42 P CA 1.307 64.420 63.100 0.021 0.000 0.763 42 P CB 0.366 32.066 31.700 0.000 0.000 0.805 43 N N -0.832 117.882 118.700 0.023 0.000 2.282 43 N HA 0.066 4.797 4.740 -0.016 0.000 0.240 43 N C -0.056 175.453 175.510 -0.001 0.000 1.182 43 N CA 0.126 53.181 53.050 0.008 0.000 0.874 43 N CB 0.433 38.926 38.487 0.009 0.000 1.126 43 N HN 0.169 nan 8.380 nan 0.000 0.516 44 D N 0.174 120.559 120.400 -0.025 0.000 2.479 44 D HA 0.128 4.758 4.640 -0.016 0.000 0.218 44 D C 0.802 176.999 176.300 -0.172 0.000 1.177 44 D CA -0.099 53.843 54.000 -0.097 0.000 0.830 44 D CB 0.893 41.604 40.800 -0.148 0.000 1.014 44 D HN 0.260 nan 8.370 nan 0.000 0.503 45 G N 1.973 110.700 108.800 -0.121 0.000 2.295 45 G HA2 -0.279 3.671 3.960 -0.016 0.000 0.287 45 G HA3 -0.279 3.671 3.960 -0.016 0.000 0.287 45 G C 0.343 175.123 174.900 -0.200 0.000 1.055 45 G CA -0.309 44.726 45.100 -0.109 0.000 0.922 45 G HN 0.235 nan 8.290 nan 0.000 0.503 46 L N 1.812 122.855 121.223 -0.300 0.000 2.803 46 L HA 0.232 4.563 4.340 -0.016 0.000 0.241 46 L C 1.375 178.175 176.870 -0.117 0.000 1.404 46 L CA 0.415 54.937 54.840 -0.531 0.000 1.211 46 L CB -0.963 40.776 42.059 -0.532 0.000 1.585 46 L HN 0.261 nan 8.230 nan 0.000 0.430 47 T N 0.174 114.707 114.554 -0.035 0.000 2.832 47 T HA 0.395 4.735 4.350 -0.016 0.000 0.296 47 T C 1.287 175.871 174.700 -0.194 0.000 0.968 47 T CA -0.323 61.750 62.100 -0.046 0.000 1.107 47 T CB 0.972 69.831 68.868 -0.016 0.000 0.916 47 T HN 0.330 nan 8.240 nan 0.000 0.517 48 M N 2.262 121.725 119.600 -0.228 0.000 7.319 48 M HA -0.385 4.086 4.480 -0.016 0.000 0.330 48 M C 1.074 177.286 176.300 -0.147 0.000 0.480 48 M CA 2.482 57.598 55.300 -0.307 0.000 1.311 48 M CB -0.796 31.454 32.600 -0.583 0.000 0.421 48 M HN 0.921 nan 8.290 nan 0.000 0.884 49 N N -1.319 117.239 118.700 -0.237 0.000 2.416 49 N HA 0.285 5.016 4.740 -0.016 0.000 0.267 49 N C -1.196 174.382 175.510 0.115 0.000 1.294 49 N CA -0.697 52.282 53.050 -0.117 0.000 0.891 49 N CB 0.304 38.719 38.487 -0.120 0.000 1.238 49 N HN 0.258 nan 8.380 nan 0.000 0.508 50 Y N 0.993 121.433 120.300 0.232 0.000 2.480 50 Y HA 0.097 4.639 4.550 -0.013 0.000 0.338 50 Y C 1.168 177.292 175.900 0.373 0.000 1.220 50 Y CA -1.883 56.367 58.100 0.250 0.000 1.430 50 Y CB 0.332 38.907 38.460 0.190 0.000 1.311 50 Y HN 0.197 nan 8.280 nan 0.000 0.575 51 c N 5.831 124.733 118.600 0.503 0.000 2.648 51 c HA 0.375 4.935 4.570 -0.016 0.000 0.419 51 c C 0.813 175.140 174.090 0.394 0.000 1.352 51 c CA -0.445 56.128 56.329 0.406 0.000 1.816 51 c CB -0.880 41.865 42.510 0.392 0.000 2.598 51 c HN 0.658 nan 8.230 nan 0.000 0.598 52 R N 1.943 122.543 120.500 0.166 0.000 2.870 52 R HA 0.420 4.751 4.340 -0.016 0.000 0.262 52 R C -1.077 175.010 176.300 -0.355 0.000 1.112 52 R CA -0.765 55.285 56.100 -0.083 0.000 0.976 52 R CB 1.188 31.278 30.300 -0.350 0.000 1.261 52 R HN 0.619 nan 8.270 nan 0.000 0.453 53 N N 0.980 119.495 118.700 -0.308 0.000 2.716 53 N HA 0.225 4.956 4.740 -0.016 0.000 0.245 53 N C -2.271 173.179 175.510 -0.101 0.000 1.495 53 N CA -1.248 51.719 53.050 -0.138 0.000 0.759 53 N CB 0.821 39.334 38.487 0.044 0.000 1.261 53 N HN 0.128 nan 8.380 nan 0.000 0.515 54 P HA 0.065 nan 4.420 nan 0.000 0.233 54 P C 0.008 177.242 177.300 -0.110 0.000 1.167 54 P CA 0.872 63.795 63.100 -0.295 0.000 0.770 54 P CB 0.233 31.511 31.700 -0.704 0.000 0.837 55 D N -1.271 119.160 120.400 0.053 0.000 2.462 55 D HA 0.267 4.897 4.640 -0.016 0.000 0.221 55 D C 0.488 176.822 176.300 0.057 0.000 1.173 55 D CA -0.598 53.441 54.000 0.065 0.000 0.831 55 D CB -0.562 40.264 40.800 0.043 0.000 1.001 55 D HN 0.013 nan 8.370 nan 0.000 0.499 56 A N 0.470 123.333 122.820 0.073 0.000 2.687 56 A HA -0.215 4.096 4.320 -0.016 0.000 0.299 56 A C 0.222 177.838 177.584 0.052 0.000 1.497 56 A CA 0.928 53.000 52.037 0.059 0.000 0.751 56 A CB -2.131 16.895 19.000 0.043 0.000 1.048 56 A HN 0.473 nan 8.150 nan 0.000 0.464 57 D N -0.065 120.389 120.400 0.089 0.000 2.425 57 D HA 0.613 5.243 4.640 -0.016 0.000 0.274 57 D C 1.305 177.672 176.300 0.113 0.000 1.242 57 D CA 0.824 54.870 54.000 0.077 0.000 1.060 57 D CB 0.657 41.452 40.800 -0.007 0.000 1.112 57 D HN 0.744 nan 8.370 nan 0.000 0.561 61 P HA 0.290 nan 4.420 nan 0.000 0.268 61 P C -0.153 177.309 177.300 0.270 0.000 1.204 61 P CA -0.030 63.056 63.100 -0.023 0.000 0.768 61 P CB 0.377 31.991 31.700 -0.143 0.000 0.842 62 W N 2.313 123.716 121.300 0.173 0.000 3.038 62 W HA 0.669 5.316 4.660 -0.022 0.000 0.347 62 W C -1.571 175.053 176.519 0.176 0.000 1.219 62 W CA -0.976 56.471 57.345 0.171 0.000 1.142 62 W CB 0.677 30.196 29.460 0.098 0.000 1.484 62 W HN 0.612 nan 8.180 nan 0.000 0.586 63 c N -1.265 117.540 118.600 0.341 0.000 3.312 63 c HA 0.701 5.262 4.570 -0.016 0.000 0.332 63 c C -0.570 173.511 174.090 -0.016 0.000 1.340 63 c CA -1.032 55.206 56.329 -0.152 0.000 1.265 63 c CB 0.870 43.238 42.510 -0.237 0.000 1.563 63 c HN 0.563 nan 8.230 nan 0.000 0.471 64 F N 1.336 121.188 119.950 -0.163 0.000 2.450 64 F HA 0.516 5.040 4.527 -0.005 0.000 0.339 64 F C 1.344 177.130 175.800 -0.023 0.000 1.146 64 F CA 0.624 58.611 58.000 -0.022 0.000 1.267 64 F CB 0.846 39.771 39.000 -0.126 0.000 1.178 64 F HN 0.694 nan 8.300 nan 0.000 0.585 65 T N 0.240 114.942 114.554 0.247 0.000 2.945 65 T HA 0.165 4.506 4.350 -0.016 0.000 0.286 65 T C 0.877 175.751 174.700 0.290 0.000 1.025 65 T CA -0.546 61.670 62.100 0.193 0.000 1.039 65 T CB 1.702 70.647 68.868 0.129 0.000 1.068 65 T HN 0.635 nan 8.240 nan 0.000 0.497 66 T N 1.033 115.664 114.554 0.129 0.000 3.088 66 T HA -0.004 4.336 4.350 -0.016 0.000 0.259 66 T C 0.621 175.342 174.700 0.035 0.000 1.122 66 T CA 0.335 62.467 62.100 0.053 0.000 1.095 66 T CB -0.146 68.728 68.868 0.011 0.000 0.930 66 T HN 0.449 nan 8.240 nan 0.000 0.508 67 D N 1.960 122.418 120.400 0.097 0.000 2.342 67 D HA 0.079 4.710 4.640 -0.016 0.000 0.260 67 D C -1.716 174.659 176.300 0.125 0.000 1.278 67 D CA -2.138 51.910 54.000 0.081 0.000 0.910 67 D CB 1.645 42.486 40.800 0.068 0.000 1.079 67 D HN 0.097 nan 8.370 nan 0.000 0.496 68 P HA -0.101 nan 4.420 nan 0.000 0.220 68 P C 0.989 178.372 177.300 0.139 0.000 1.144 68 P CA 0.803 63.865 63.100 -0.063 0.000 0.800 68 P CB 0.343 31.998 31.700 -0.076 0.000 0.772 69 S N -1.097 114.681 115.700 0.130 0.000 2.425 69 S HA 0.045 4.506 4.470 -0.016 0.000 0.225 69 S C 0.922 175.593 174.600 0.119 0.000 1.024 69 S CA 0.614 58.875 58.200 0.102 0.000 0.951 69 S CB -0.112 63.116 63.200 0.047 0.000 0.796 69 S HN 0.018 nan 8.310 nan 0.000 0.498 70 I N 2.098 122.755 120.570 0.146 0.000 2.382 70 I HA 0.402 4.563 4.170 -0.016 0.000 0.285 70 I C 0.997 177.064 176.117 -0.083 0.000 1.007 70 I CA -0.649 60.663 61.300 0.019 0.000 1.142 70 I CB 1.201 39.180 38.000 -0.034 0.000 1.289 70 I HN 0.052 nan 8.210 nan 0.000 0.453 71 R N 7.197 127.514 120.500 -0.304 0.000 2.080 71 R HA -0.065 4.265 4.340 -0.016 0.000 0.236 71 R C -0.090 176.086 176.300 -0.206 0.000 1.137 71 R CA 1.798 57.513 56.100 -0.642 0.000 0.943 71 R CB 0.345 30.603 30.300 -0.070 0.000 0.846 71 R HN 0.739 nan 8.270 nan 0.000 0.431 72 W N -1.166 119.978 121.300 -0.260 0.000 3.066 72 W HA 0.516 5.168 4.660 -0.013 0.000 0.330 72 W C -1.996 174.384 176.519 -0.232 0.000 1.253 72 W CA -0.815 56.378 57.345 -0.253 0.000 1.187 72 W CB 0.769 29.942 29.460 -0.479 0.000 1.434 72 W HN 0.051 nan 8.180 nan 0.000 0.572 73 E N 0.374 120.370 120.200 -0.340 0.000 2.423 73 E HA 0.292 4.632 4.350 -0.016 0.000 0.280 73 E C -1.747 174.795 176.600 -0.097 0.000 1.030 73 E CA -0.972 55.080 56.400 -0.580 0.000 0.812 73 E CB 2.364 31.892 29.700 -0.286 0.000 1.313 73 E HN 0.250 nan 8.360 nan 0.000 0.456 74 Y N 0.224 120.557 120.300 0.054 0.000 2.379 74 Y HA 0.114 4.656 4.550 -0.014 0.000 0.337 74 Y C 0.546 176.540 175.900 0.158 0.000 1.238 74 Y CA -0.361 57.862 58.100 0.206 0.000 1.405 74 Y CB 0.554 39.086 38.460 0.120 0.000 1.310 74 Y HN 0.427 nan 8.280 nan 0.000 0.569 75 c N 2.564 121.384 118.600 0.367 0.000 2.459 75 c HA 0.098 4.658 4.570 -0.016 0.000 0.374 75 c C 1.122 175.351 174.090 0.231 0.000 1.241 75 c CA -1.141 55.367 56.329 0.298 0.000 2.352 75 c CB 0.219 42.917 42.510 0.314 0.000 2.490 75 c HN 0.804 nan 8.230 nan 0.000 0.583 76 N N 2.169 121.030 118.700 0.268 0.000 2.971 76 N HA 0.257 4.987 4.740 -0.016 0.000 0.294 76 N C -1.174 174.234 175.510 -0.170 0.000 1.210 76 N CA 0.101 53.224 53.050 0.123 0.000 1.157 76 N CB -0.173 38.467 38.487 0.256 0.000 1.450 76 N HN 0.487 nan 8.380 nan 0.000 0.527 77 L N 0.032 121.190 121.223 -0.109 0.000 2.376 77 L HA 0.386 4.716 4.340 -0.016 0.000 0.258 77 L C 0.310 177.118 176.870 -0.104 0.000 1.013 77 L CA -0.820 53.905 54.840 -0.191 0.000 0.822 77 L CB 2.093 44.062 42.059 -0.150 0.000 1.388 77 L HN -0.024 nan 8.230 nan 0.000 0.413 78 T N 0.630 115.044 114.554 -0.233 0.000 2.929 78 T HA 0.353 4.694 4.350 -0.016 0.000 0.284 78 T C -0.406 173.887 174.700 -0.678 0.000 1.014 78 T CA -0.551 61.354 62.100 -0.325 0.000 1.051 78 T CB 1.016 69.736 68.868 -0.248 0.000 1.028 78 T HN 0.381 nan 8.240 nan 0.000 0.485 79 R N 3.111 123.146 120.500 -0.776 0.000 2.221 79 R HA 0.316 4.646 4.340 -0.016 0.000 0.327 79 R C 0.055 176.003 176.300 -0.586 0.000 1.033 79 R CA -0.371 55.092 56.100 -1.063 0.000 0.887 79 R CB -0.743 29.091 30.300 -0.777 0.000 1.057 79 R HN 0.830 nan 8.270 nan 0.000 0.455 80 c N 0.000 118.245 118.600 -0.592 0.000 0.000 80 c HA 0.000 4.560 4.570 -0.016 0.000 0.000 80 c CA 0.000 56.069 56.329 -0.433 0.000 0.000 80 c CB 0.000 42.117 42.510 -0.655 0.000 0.000 80 c HN 0.000 nan 8.230 nan 0.000 0.000