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 1woc_1_B DATA FIRST_RESID 2 DATA SEQUENCE TNRLVLSGTV CRAPLRKVSP SGIPHCQFVL EHRSVQEEAG FHRQAWCQXP DATA SEQUENCE VIVSGHENQA ITHSITVGSR ITVQGFISCH KAKNGLSKXV LHAEQIELI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.009 0.000 1.109 2 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 N N 1.482 120.185 118.700 0.006 0.000 2.827 3 N HA 0.371 5.111 4.740 -0.000 0.000 0.240 3 N C -1.054 174.504 175.510 0.079 0.000 1.352 3 N CA -0.469 52.604 53.050 0.038 0.000 0.760 3 N CB 0.737 39.243 38.487 0.033 0.000 1.426 3 N HN 0.494 nan 8.380 nan 0.000 0.561 4 R N 3.681 124.216 120.500 0.058 0.000 2.510 4 R HA 0.392 4.732 4.340 -0.000 0.000 0.294 4 R C -2.039 174.282 176.300 0.035 0.000 1.056 4 R CA -0.654 55.482 56.100 0.060 0.000 0.918 4 R CB 1.095 31.420 30.300 0.042 0.000 1.187 4 R HN 0.365 nan 8.270 nan 0.000 0.437 5 L N 5.884 127.126 121.223 0.032 0.000 2.333 5 L HA 0.544 4.884 4.340 -0.000 0.000 0.280 5 L C -1.233 175.635 176.870 -0.004 0.000 1.004 5 L CA -0.651 54.189 54.840 -0.001 0.000 0.820 5 L CB 1.981 44.029 42.059 -0.019 0.000 1.247 5 L HN 0.402 nan 8.230 nan 0.000 0.416 6 V N 3.805 123.712 119.914 -0.012 0.000 2.409 6 V HA 0.813 4.933 4.120 -0.000 0.000 0.291 6 V C -1.036 175.046 176.094 -0.020 0.000 1.020 6 V CA -0.657 61.641 62.300 -0.003 0.000 0.848 6 V CB 1.373 33.201 31.823 0.009 0.000 0.990 6 V HN 0.796 nan 8.190 nan 0.000 0.430 7 L N 4.683 125.902 121.223 -0.008 0.000 2.482 7 L HA 0.858 5.198 4.340 -0.000 0.000 0.263 7 L C 0.033 176.945 176.870 0.071 0.000 0.957 7 L CA 0.143 54.976 54.840 -0.012 0.000 0.836 7 L CB 2.498 44.509 42.059 -0.080 0.000 1.324 7 L HN 1.074 nan 8.230 nan 0.000 0.406 8 S N 2.356 118.157 115.700 0.169 0.000 2.638 8 S HA 1.056 5.525 4.470 -0.000 0.000 0.298 8 S C -0.154 174.568 174.600 0.203 0.000 1.111 8 S CA 0.016 58.310 58.200 0.157 0.000 1.027 8 S CB 1.877 65.151 63.200 0.123 0.000 1.064 8 S HN 1.329 nan 8.310 nan 0.000 0.525 9 G N 0.154 109.016 108.800 0.103 0.000 2.321 9 G HA2 0.491 4.451 3.960 -0.000 0.000 0.296 9 G HA3 0.491 4.451 3.960 -0.000 0.000 0.296 9 G C -1.536 173.389 174.900 0.041 0.000 1.287 9 G CA -0.707 44.437 45.100 0.073 0.000 0.846 9 G HN 0.826 nan 8.290 nan 0.000 0.508 10 T N 0.603 115.178 114.554 0.036 0.000 2.807 10 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 10 T C 0.234 174.947 174.700 0.022 0.000 0.993 10 T CA -0.345 61.764 62.100 0.016 0.000 0.970 10 T CB 1.720 70.598 68.868 0.017 0.000 0.950 10 T HN 0.616 nan 8.240 nan 0.000 0.441 11 V N 3.232 123.127 119.914 -0.032 0.000 2.493 11 V HA 0.011 4.131 4.120 -0.000 0.000 0.292 11 V C 1.499 177.596 176.094 0.005 0.000 1.016 11 V CA -0.023 62.251 62.300 -0.043 0.000 1.097 11 V CB -0.136 31.545 31.823 -0.237 0.000 0.947 11 V HN 1.249 nan 8.190 nan 0.000 0.479 12 C N 3.906 123.241 119.300 0.058 0.000 3.104 12 C HA 0.540 5.000 4.460 -0.000 0.000 0.284 12 C C 0.642 175.666 174.990 0.057 0.000 1.326 12 C CA -0.773 58.279 59.018 0.057 0.000 1.725 12 C CB -1.046 26.742 27.740 0.081 0.000 2.156 12 C HN 0.821 nan 8.230 nan 0.000 0.638 13 R N 0.781 121.319 120.500 0.064 0.000 2.548 13 R HA 0.598 4.938 4.340 -0.000 0.000 0.280 13 R C -0.492 175.840 176.300 0.054 0.000 1.061 13 R CA -0.214 55.921 56.100 0.059 0.000 0.915 13 R CB 1.739 32.081 30.300 0.070 0.000 1.210 13 R HN 0.269 nan 8.270 nan 0.000 0.442 14 A N 4.124 126.962 122.820 0.029 0.000 2.591 14 A HA 0.105 4.424 4.320 -0.000 0.000 0.244 14 A C -1.976 175.633 177.584 0.042 0.000 1.031 14 A CA -0.346 51.701 52.037 0.016 0.000 0.767 14 A CB -0.571 18.433 19.000 0.007 0.000 0.942 14 A HN 0.341 nan 8.150 nan 0.000 0.514 15 P HA 0.158 nan 4.420 nan 0.000 0.266 15 P C -0.409 176.925 177.300 0.057 0.000 1.215 15 P CA 0.080 63.234 63.100 0.089 0.000 0.763 15 P CB 0.436 32.154 31.700 0.031 0.000 0.806 16 L N 5.368 126.621 121.223 0.050 0.000 2.268 16 L HA 0.332 4.671 4.340 -0.000 0.000 0.289 16 L C -0.027 176.820 176.870 -0.038 0.000 1.064 16 L CA -0.340 54.493 54.840 -0.012 0.000 0.824 16 L CB 0.084 42.116 42.059 -0.044 0.000 1.202 16 L HN 0.281 nan 8.230 nan 0.000 0.433 17 R N 5.662 126.146 120.500 -0.027 0.000 2.407 17 R HA 0.624 4.964 4.340 -0.000 0.000 0.303 17 R C -0.932 175.335 176.300 -0.053 0.000 0.981 17 R CA -0.703 55.384 56.100 -0.021 0.000 0.905 17 R CB 1.627 31.951 30.300 0.039 0.000 1.099 17 R HN 0.618 nan 8.270 nan 0.000 0.459 18 K N -0.548 119.809 120.400 -0.073 0.000 2.614 18 K HA 0.557 4.877 4.320 -0.000 0.000 0.293 18 K C -1.479 175.256 176.600 0.225 0.000 1.045 18 K CA -1.000 55.278 56.287 -0.016 0.000 0.880 18 K CB 1.379 33.794 32.500 -0.142 0.000 1.552 18 K HN 0.203 nan 8.250 nan 0.000 0.404 19 V N 1.362 121.429 119.914 0.255 0.000 2.638 19 V HA 0.352 4.472 4.120 -0.000 0.000 0.306 19 V C -0.123 176.073 176.094 0.170 0.000 1.052 19 V CA -0.819 61.601 62.300 0.199 0.000 0.885 19 V CB 1.682 33.559 31.823 0.091 0.000 0.999 19 V HN 0.963 nan 8.190 nan 0.000 0.424 20 S N 5.388 121.042 115.700 -0.078 0.000 2.576 20 S HA 0.228 4.697 4.470 -0.000 0.000 0.272 20 S C -1.109 173.480 174.600 -0.018 0.000 1.352 20 S CA -0.539 57.607 58.200 -0.090 0.000 1.021 20 S CB 0.704 63.750 63.200 -0.257 0.000 0.887 20 S HN 0.687 nan 8.310 nan 0.000 0.542 21 P HA -0.055 nan 4.420 nan 0.000 0.223 21 P C 0.856 178.154 177.300 -0.003 0.000 1.144 21 P CA 1.053 64.157 63.100 0.008 0.000 0.783 21 P CB -0.311 31.395 31.700 0.010 0.000 0.771 22 S N -2.213 113.473 115.700 -0.023 0.000 2.597 22 S HA 0.432 4.902 4.470 -0.000 0.000 0.224 22 S C 1.445 176.034 174.600 -0.018 0.000 0.955 22 S CA 0.188 58.377 58.200 -0.019 0.000 0.933 22 S CB -0.694 62.490 63.200 -0.027 0.000 0.788 22 S HN 0.285 nan 8.310 nan 0.000 0.488 23 G N 1.482 110.269 108.800 -0.021 0.000 2.141 23 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.242 23 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.242 23 G C -0.128 174.733 174.900 -0.066 0.000 0.982 23 G CA -0.070 45.029 45.100 -0.002 0.000 0.662 23 G HN 0.492 nan 8.290 nan 0.000 0.527 24 I N 2.528 123.001 120.570 -0.162 0.000 2.312 24 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 24 I C -1.709 174.209 176.117 -0.331 0.000 1.031 24 I CA -3.067 58.067 61.300 -0.277 0.000 1.293 24 I CB 0.621 38.447 38.000 -0.290 0.000 1.403 24 I HN -0.026 nan 8.210 nan 0.000 0.484 25 P HA 0.239 nan 4.420 nan 0.000 0.280 25 P C -1.185 176.131 177.300 0.026 0.000 1.244 25 P CA 0.125 63.173 63.100 -0.086 0.000 0.784 25 P CB 0.441 32.053 31.700 -0.146 0.000 0.913 26 H N -0.275 118.758 119.070 -0.060 0.000 2.974 26 H HA 0.583 5.138 4.556 -0.000 0.000 0.366 26 H C -1.374 173.941 175.328 -0.022 0.000 1.155 26 H CA -1.162 54.854 56.048 -0.054 0.000 1.186 26 H CB 1.066 30.786 29.762 -0.069 0.000 1.799 26 H HN 0.481 nan 8.280 nan 0.000 0.541 27 C N 3.612 122.944 119.300 0.052 0.000 2.364 27 C HA 0.389 4.849 4.460 -0.000 0.000 0.324 27 C C -0.909 174.077 174.990 -0.007 0.000 1.234 27 C CA -0.099 58.943 59.018 0.041 0.000 1.417 27 C CB 0.789 28.611 27.740 0.136 0.000 2.101 27 C HN 0.907 nan 8.230 nan 0.000 0.466 28 Q N 4.517 124.292 119.800 -0.042 0.000 2.309 28 Q HA 0.851 5.190 4.340 -0.000 0.000 0.264 28 Q C -0.879 175.140 176.000 0.031 0.000 1.008 28 Q CA -0.381 55.337 55.803 -0.142 0.000 0.853 28 Q CB 2.378 31.014 28.738 -0.170 0.000 1.314 28 Q HN 0.804 nan 8.270 nan 0.000 0.448 29 F N -2.514 117.389 119.950 -0.078 0.000 2.877 29 F HA 0.702 5.228 4.527 -0.001 0.000 0.319 29 F C -1.768 173.997 175.800 -0.059 0.000 1.174 29 F CA -1.294 56.672 58.000 -0.057 0.000 0.903 29 F CB 0.686 39.660 39.000 -0.043 0.000 1.357 29 F HN 0.196 nan 8.300 nan 0.000 0.472 30 V N 2.113 122.195 119.914 0.279 0.000 2.495 30 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 30 V C -1.120 175.125 176.094 0.252 0.000 1.031 30 V CA -0.651 61.729 62.300 0.134 0.000 0.871 30 V CB 1.594 33.455 31.823 0.063 0.000 0.988 30 V HN 0.748 nan 8.190 nan 0.000 0.432 31 L N 4.097 125.412 121.223 0.153 0.000 2.280 31 L HA 0.542 4.882 4.340 -0.000 0.000 0.287 31 L C -0.026 176.872 176.870 0.046 0.000 1.023 31 L CA 0.062 54.996 54.840 0.156 0.000 0.819 31 L CB 1.272 43.435 42.059 0.173 0.000 1.212 31 L HN 0.804 nan 8.230 nan 0.000 0.420 32 E N 4.367 124.599 120.200 0.054 0.000 2.167 32 E HA 0.168 4.517 4.350 -0.000 0.000 0.284 32 E C -1.192 175.435 176.600 0.045 0.000 1.016 32 E CA -0.413 55.999 56.400 0.019 0.000 0.817 32 E CB 0.456 30.216 29.700 0.101 0.000 1.080 32 E HN 0.639 nan 8.360 nan 0.000 0.397 33 H N 5.507 124.500 119.070 -0.129 0.000 2.469 33 H HA 0.495 5.051 4.556 -0.001 0.000 0.342 33 H C -1.035 174.307 175.328 0.023 0.000 1.115 33 H CA -0.651 55.363 56.048 -0.057 0.000 1.204 33 H CB 0.924 30.633 29.762 -0.089 0.000 1.492 33 H HN 0.596 nan 8.280 nan 0.000 0.499 34 R N 2.740 122.958 120.500 -0.471 0.000 2.564 34 R HA 0.387 4.726 4.340 -0.000 0.000 0.284 34 R C -1.236 174.855 176.300 -0.348 0.000 1.031 34 R CA -0.737 55.274 56.100 -0.149 0.000 0.904 34 R CB 2.173 32.508 30.300 0.059 0.000 1.199 34 R HN 0.845 nan 8.270 nan 0.000 0.443 35 S N -0.015 115.640 115.700 -0.075 0.000 2.611 35 S HA 0.468 4.937 4.470 -0.000 0.000 0.268 35 S C -1.093 173.561 174.600 0.089 0.000 1.156 35 S CA -0.848 57.351 58.200 -0.001 0.000 0.817 35 S CB 1.651 64.897 63.200 0.078 0.000 1.122 35 S HN 0.159 nan 8.310 nan 0.000 0.466 36 V N 2.189 122.150 119.914 0.078 0.000 2.427 36 V HA 0.626 4.746 4.120 -0.000 0.000 0.286 36 V C -0.609 175.523 176.094 0.063 0.000 1.034 36 V CA -0.370 61.983 62.300 0.087 0.000 0.893 36 V CB 1.354 33.240 31.823 0.104 0.000 0.982 36 V HN 0.822 nan 8.190 nan 0.000 0.452 37 Q N 2.533 122.358 119.800 0.042 0.000 2.375 37 Q HA 0.478 4.818 4.340 -0.000 0.000 0.271 37 Q C -0.820 175.129 176.000 -0.084 0.000 1.074 37 Q CA -0.552 55.251 55.803 0.000 0.000 0.808 37 Q CB 3.080 31.841 28.738 0.039 0.000 1.327 37 Q HN 0.848 nan 8.270 nan 0.000 0.441 38 E N 1.581 121.700 120.200 -0.135 0.000 2.134 38 E HA 0.272 4.622 4.350 -0.000 0.000 0.278 38 E C -1.137 175.434 176.600 -0.047 0.000 0.959 38 E CA -0.096 56.181 56.400 -0.206 0.000 0.783 38 E CB 0.958 30.497 29.700 -0.268 0.000 1.095 38 E HN 0.485 nan 8.360 nan 0.000 0.399 39 E N 3.456 123.677 120.200 0.036 0.000 2.244 39 E HA 0.415 4.765 4.350 -0.000 0.000 0.260 39 E C -0.822 175.900 176.600 0.204 0.000 0.884 39 E CA -0.160 56.294 56.400 0.089 0.000 0.777 39 E CB 1.230 30.976 29.700 0.076 0.000 1.197 39 E HN 0.715 nan 8.360 nan 0.000 0.416 40 A N 3.381 126.292 122.820 0.152 0.000 2.822 40 A HA -0.212 4.108 4.320 -0.000 0.000 0.287 40 A C 1.237 178.927 177.584 0.176 0.000 1.479 40 A CA 1.644 53.803 52.037 0.204 0.000 0.779 40 A CB -2.364 16.809 19.000 0.288 0.000 1.022 40 A HN 1.767 nan 8.150 nan 0.000 0.532 41 G N -3.739 105.077 108.800 0.026 0.000 2.225 41 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.254 41 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.254 41 G C 0.067 174.823 174.900 -0.240 0.000 0.988 41 G CA 0.558 45.558 45.100 -0.167 0.000 0.625 41 G HN 1.423 nan 8.290 nan 0.000 0.527 42 F N 0.557 120.535 119.950 0.046 0.000 2.399 42 F HA 0.725 5.251 4.527 -0.001 0.000 0.328 42 F C 0.704 176.543 175.800 0.064 0.000 1.084 42 F CA -0.976 57.081 58.000 0.096 0.000 1.053 42 F CB 0.937 39.976 39.000 0.064 0.000 1.209 42 F HN -0.005 nan 8.300 nan 0.000 0.502 43 H N 1.379 120.568 119.070 0.198 0.000 2.597 43 H HA 0.457 5.013 4.556 -0.000 0.000 0.303 43 H C -0.337 175.064 175.328 0.122 0.000 1.057 43 H CA -0.662 55.460 56.048 0.123 0.000 1.261 43 H CB 0.649 30.457 29.762 0.077 0.000 1.397 43 H HN 0.475 nan 8.280 nan 0.000 0.461 44 R N 2.274 122.867 120.500 0.155 0.000 2.854 44 R HA 0.460 4.800 4.340 -0.000 0.000 0.271 44 R C -0.947 175.418 176.300 0.108 0.000 0.994 44 R CA -1.151 55.022 56.100 0.122 0.000 0.945 44 R CB 1.701 32.055 30.300 0.091 0.000 1.194 44 R HN 0.503 nan 8.270 nan 0.000 0.476 45 Q N 1.106 120.970 119.800 0.106 0.000 2.235 45 Q HA 0.549 4.888 4.340 -0.000 0.000 0.250 45 Q C -1.349 174.745 176.000 0.156 0.000 0.909 45 Q CA -0.599 55.278 55.803 0.123 0.000 0.910 45 Q CB 1.811 30.615 28.738 0.109 0.000 1.223 45 Q HN 0.731 nan 8.270 nan 0.000 0.432 46 A N 3.908 126.846 122.820 0.196 0.000 2.330 46 A HA 0.663 4.982 4.320 -0.000 0.000 0.327 46 A C -1.875 175.928 177.584 0.365 0.000 1.155 46 A CA -0.503 51.674 52.037 0.233 0.000 0.803 46 A CB 0.540 19.665 19.000 0.208 0.000 1.208 46 A HN 0.836 nan 8.150 nan 0.000 0.477 47 W N 2.243 123.626 121.300 0.138 0.000 3.372 47 W HA 0.542 5.202 4.660 0.000 0.000 0.315 47 W C -1.167 175.417 176.519 0.108 0.000 1.223 47 W CA -0.377 57.054 57.345 0.143 0.000 1.202 47 W CB 1.585 31.090 29.460 0.075 0.000 1.367 47 W HN 1.373 nan 8.180 nan 0.000 0.531 48 C N 3.507 122.070 119.300 -1.227 0.000 3.289 48 C HA 0.687 5.146 4.460 -0.000 0.000 0.354 48 C C -1.079 173.292 174.990 -1.031 0.000 1.201 48 C CA -0.797 57.450 59.018 -1.284 0.000 1.199 48 C CB 1.349 28.775 27.740 -0.523 0.000 1.511 48 C HN 0.851 nan 8.230 nan 0.000 0.506 52 V N 2.669 122.276 119.914 -0.511 0.000 2.656 52 V HA 0.650 4.770 4.120 -0.000 0.000 0.307 52 V C -0.486 175.143 176.094 -0.775 0.000 1.051 52 V CA -0.574 61.313 62.300 -0.687 0.000 0.893 52 V CB 2.289 33.553 31.823 -0.932 0.000 0.999 52 V HN 0.650 nan 8.190 nan 0.000 0.426 53 I N 4.264 124.474 120.570 -0.600 0.000 2.498 53 I HA 0.663 4.832 4.170 -0.000 0.000 0.290 53 I C -1.223 174.702 176.117 -0.321 0.000 1.032 53 I CA -0.598 60.421 61.300 -0.468 0.000 1.073 53 I CB 1.965 39.676 38.000 -0.482 0.000 1.251 53 I HN 0.395 nan 8.210 nan 0.000 0.426 54 V N 6.497 126.311 119.914 -0.167 0.000 2.326 54 V HA 0.470 4.589 4.120 -0.000 0.000 0.281 54 V C -0.102 175.987 176.094 -0.009 0.000 1.015 54 V CA -0.319 61.949 62.300 -0.052 0.000 0.823 54 V CB 0.948 32.795 31.823 0.041 0.000 1.009 54 V HN 0.768 nan 8.190 nan 0.000 0.436 55 S N 2.794 118.491 115.700 -0.005 0.000 2.578 55 S HA 0.947 5.417 4.470 -0.000 0.000 0.301 55 S C 0.343 174.933 174.600 -0.016 0.000 1.091 55 S CA -0.018 58.183 58.200 0.002 0.000 1.032 55 S CB 1.809 65.018 63.200 0.015 0.000 1.064 55 S HN 1.618 nan 8.310 nan 0.000 0.508 56 G N 0.856 109.609 108.800 -0.079 0.000 2.663 56 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 56 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 56 G C -0.237 174.598 174.900 -0.109 0.000 1.246 56 G CA -0.468 44.575 45.100 -0.095 0.000 0.795 56 G HN 0.844 nan 8.290 nan 0.000 0.627 57 H N 0.353 119.428 119.070 0.008 0.000 2.423 57 H HA 0.019 4.575 4.556 -0.000 0.000 0.297 57 H C 2.498 177.822 175.328 -0.006 0.000 1.075 57 H CA 2.015 58.065 56.048 0.003 0.000 1.342 57 H CB 0.232 29.997 29.762 0.004 0.000 1.395 57 H HN 0.711 nan 8.280 nan 0.000 0.530 58 E N 0.574 120.842 120.200 0.114 0.000 2.049 58 E HA -0.167 4.182 4.350 -0.000 0.000 0.198 58 E C 1.176 177.791 176.600 0.026 0.000 1.007 58 E CA 1.190 57.626 56.400 0.061 0.000 0.809 58 E CB -0.004 29.726 29.700 0.051 0.000 0.749 58 E HN 0.484 nan 8.360 nan 0.000 0.450 59 N N 0.422 119.132 118.700 0.016 0.000 2.383 59 N HA -0.025 4.715 4.740 -0.000 0.000 0.192 59 N C 1.338 176.826 175.510 -0.037 0.000 1.141 59 N CA 0.237 53.286 53.050 -0.002 0.000 0.851 59 N CB 0.365 38.862 38.487 0.016 0.000 0.976 59 N HN 0.155 nan 8.380 nan 0.000 0.465 60 Q N 0.920 120.687 119.800 -0.055 0.000 2.079 60 Q HA 0.055 4.394 4.340 -0.000 0.000 0.200 60 Q C 2.000 177.769 176.000 -0.386 0.000 0.974 60 Q CA 0.937 56.664 55.803 -0.127 0.000 0.840 60 Q CB -0.415 28.287 28.738 -0.060 0.000 0.898 60 Q HN 0.356 nan 8.270 nan 0.000 0.430 61 A N 1.056 123.667 122.820 -0.348 0.000 1.858 61 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 61 A C 2.195 179.599 177.584 -0.301 0.000 1.190 61 A CA 1.221 52.975 52.037 -0.473 0.000 0.617 61 A CB -0.785 18.116 19.000 -0.166 0.000 0.827 61 A HN 0.339 nan 8.150 nan 0.000 0.443 62 I N 0.695 121.181 120.570 -0.141 0.000 2.236 62 I HA -0.308 3.862 4.170 -0.000 0.000 0.249 62 I C 2.762 178.849 176.117 -0.049 0.000 1.102 62 I CA 1.955 63.218 61.300 -0.063 0.000 1.365 62 I CB -0.873 37.110 38.000 -0.028 0.000 1.051 62 I HN 0.580 nan 8.210 nan 0.000 0.420 63 T N -2.705 111.808 114.554 -0.067 0.000 2.951 63 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 63 T C 1.660 176.391 174.700 0.052 0.000 1.073 63 T CA 1.205 63.298 62.100 -0.011 0.000 1.134 63 T CB -0.857 68.037 68.868 0.042 0.000 0.884 63 T HN 0.471 nan 8.240 nan 0.000 0.479 64 H N 1.823 120.888 119.070 -0.007 0.000 2.466 64 H HA -0.083 4.473 4.556 -0.001 0.000 0.297 64 H C 2.343 177.653 175.328 -0.029 0.000 1.113 64 H CA 1.181 57.221 56.048 -0.013 0.000 1.273 64 H CB -0.058 29.704 29.762 -0.000 0.000 1.371 64 H HN 0.613 nan 8.280 nan 0.000 0.528 65 S N 0.784 116.536 115.700 0.086 0.000 2.593 65 S HA 0.060 4.530 4.470 -0.000 0.000 0.217 65 S C 0.796 175.379 174.600 -0.028 0.000 0.966 65 S CA -0.246 57.968 58.200 0.023 0.000 0.914 65 S CB -0.580 62.628 63.200 0.012 0.000 0.776 65 S HN 0.378 nan 8.310 nan 0.000 0.523 66 I N -1.167 119.368 120.570 -0.058 0.000 2.412 66 I HA 0.808 4.977 4.170 -0.000 0.000 0.296 66 I C -0.325 175.708 176.117 -0.140 0.000 0.987 66 I CA -0.421 60.795 61.300 -0.141 0.000 1.180 66 I CB 2.060 39.893 38.000 -0.278 0.000 1.340 66 I HN -0.026 nan 8.210 nan 0.000 0.455 67 T N 3.620 118.090 114.554 -0.139 0.000 2.731 67 T HA 0.401 4.751 4.350 -0.000 0.000 0.300 67 T C -0.848 173.790 174.700 -0.103 0.000 1.283 67 T CA -0.449 61.588 62.100 -0.105 0.000 1.005 67 T CB 1.626 70.458 68.868 -0.061 0.000 1.420 67 T HN 0.491 nan 8.240 nan 0.000 0.503 68 V N 2.556 122.431 119.914 -0.065 0.000 2.509 68 V HA 0.428 4.547 4.120 -0.000 0.000 0.297 68 V C 1.814 177.885 176.094 -0.038 0.000 1.014 68 V CA 1.554 63.828 62.300 -0.044 0.000 1.127 68 V CB -0.036 31.776 31.823 -0.018 0.000 0.925 68 V HN 1.380 nan 8.190 nan 0.000 0.480 69 G N 3.640 112.418 108.800 -0.036 0.000 2.253 69 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.209 69 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.209 69 G C 0.492 175.370 174.900 -0.038 0.000 0.997 69 G CA 0.122 45.207 45.100 -0.026 0.000 0.640 69 G HN 0.996 nan 8.290 nan 0.000 0.496 70 S N 0.609 116.270 115.700 -0.064 0.000 2.549 70 S HA 0.598 5.067 4.470 -0.000 0.000 0.283 70 S C 0.610 175.170 174.600 -0.067 0.000 1.320 70 S CA 0.061 58.217 58.200 -0.074 0.000 1.058 70 S CB 0.430 63.561 63.200 -0.116 0.000 0.882 70 S HN 0.457 nan 8.310 nan 0.000 0.498 71 R N 3.522 123.996 120.500 -0.043 0.000 2.294 71 R HA 0.665 5.005 4.340 -0.000 0.000 0.319 71 R C -0.108 176.179 176.300 -0.022 0.000 0.984 71 R CA -0.362 55.723 56.100 -0.025 0.000 0.861 71 R CB 0.957 31.250 30.300 -0.012 0.000 1.104 71 R HN 0.749 nan 8.270 nan 0.000 0.451 72 I N -2.476 118.089 120.570 -0.008 0.000 3.191 72 I HA 0.650 4.820 4.170 -0.000 0.000 0.313 72 I C -0.955 175.186 176.117 0.040 0.000 1.193 72 I CA -0.842 60.462 61.300 0.006 0.000 0.968 72 I CB 2.936 40.930 38.000 -0.010 0.000 1.262 72 I HN 0.273 nan 8.210 nan 0.000 0.456 73 T N 2.416 116.997 114.554 0.044 0.000 2.881 73 T HA 0.606 4.956 4.350 -0.000 0.000 0.291 73 T C -0.617 174.116 174.700 0.054 0.000 0.990 73 T CA -0.433 61.699 62.100 0.053 0.000 0.976 73 T CB 1.706 70.600 68.868 0.043 0.000 0.970 73 T HN 0.440 nan 8.240 nan 0.000 0.438 74 V N 3.556 123.504 119.914 0.058 0.000 2.581 74 V HA 0.637 4.756 4.120 -0.000 0.000 0.303 74 V C -0.281 175.828 176.094 0.025 0.000 1.041 74 V CA -0.840 61.490 62.300 0.049 0.000 0.907 74 V CB 1.922 33.780 31.823 0.059 0.000 0.994 74 V HN 0.723 nan 8.190 nan 0.000 0.442 75 Q N 1.990 121.804 119.800 0.024 0.000 2.337 75 Q HA 0.757 5.097 4.340 -0.000 0.000 0.270 75 Q C -0.464 175.550 176.000 0.024 0.000 1.043 75 Q CA -0.046 55.771 55.803 0.023 0.000 0.794 75 Q CB 2.173 30.930 28.738 0.032 0.000 1.281 75 Q HN 1.048 nan 8.270 nan 0.000 0.446 76 G N 2.272 111.089 108.800 0.027 0.000 2.341 76 G HA2 0.427 4.387 3.960 -0.000 0.000 0.299 76 G HA3 0.427 4.387 3.960 -0.000 0.000 0.299 76 G C -1.748 173.208 174.900 0.093 0.000 1.274 76 G CA -0.516 44.607 45.100 0.039 0.000 0.853 76 G HN 0.563 nan 8.290 nan 0.000 0.493 77 F N -0.045 119.930 119.950 0.042 0.000 2.507 77 F HA 0.854 5.380 4.527 -0.000 0.000 0.327 77 F C 0.216 176.048 175.800 0.053 0.000 1.068 77 F CA -1.661 56.350 58.000 0.018 0.000 0.965 77 F CB 1.204 40.191 39.000 -0.021 0.000 1.192 77 F HN 0.592 nan 8.300 nan 0.000 0.476 78 I N 0.504 121.183 120.570 0.182 0.000 2.577 78 I HA 0.824 4.994 4.170 -0.000 0.000 0.305 78 I C -0.379 175.834 176.117 0.160 0.000 0.986 78 I CA -0.621 60.735 61.300 0.094 0.000 1.189 78 I CB 1.758 39.778 38.000 0.033 0.000 1.355 78 I HN 0.720 nan 8.210 nan 0.000 0.476 79 S N 3.361 119.106 115.700 0.075 0.000 2.537 79 S HA 0.410 4.880 4.470 -0.000 0.000 0.271 79 S C -1.287 173.136 174.600 -0.295 0.000 1.148 79 S CA -0.578 57.590 58.200 -0.054 0.000 0.868 79 S CB 1.603 64.797 63.200 -0.010 0.000 1.115 79 S HN 0.969 nan 8.310 nan 0.000 0.461 80 C N 4.790 123.878 119.300 -0.353 0.000 2.365 80 C HA 0.810 5.269 4.460 -0.000 0.000 0.351 80 C C -0.892 173.761 174.990 -0.561 0.000 1.240 80 C CA -0.087 58.722 59.018 -0.348 0.000 2.062 80 C CB -0.327 27.324 27.740 -0.149 0.000 2.387 80 C HN 0.913 nan 8.230 nan 0.000 0.537 81 H N 2.923 122.013 119.070 0.034 0.000 2.717 81 H HA 0.321 4.877 4.556 -0.001 0.000 0.366 81 H C -0.883 174.454 175.328 0.016 0.000 1.132 81 H CA -0.622 55.445 56.048 0.032 0.000 1.180 81 H CB 1.376 31.161 29.762 0.038 0.000 1.678 81 H HN 0.587 nan 8.280 nan 0.000 0.537 82 K N 1.862 122.341 120.400 0.133 0.000 2.219 82 K HA 0.451 4.771 4.320 -0.000 0.000 0.280 82 K C 0.326 176.966 176.600 0.067 0.000 1.104 82 K CA -0.356 55.975 56.287 0.074 0.000 0.925 82 K CB 0.869 33.400 32.500 0.051 0.000 1.261 82 K HN 0.566 nan 8.250 nan 0.000 0.445 83 A N 2.257 125.111 122.820 0.056 0.000 2.325 83 A HA 0.035 4.355 4.320 -0.000 0.000 0.260 83 A C 1.262 178.860 177.584 0.023 0.000 1.133 83 A CA -0.033 52.025 52.037 0.035 0.000 0.801 83 A CB 0.308 19.324 19.000 0.027 0.000 1.092 83 A HN 0.650 nan 8.150 nan 0.000 0.504 84 K N -0.246 120.163 120.400 0.014 0.000 2.211 84 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 84 K C 1.053 177.659 176.600 0.012 0.000 1.050 84 K CA 1.914 58.208 56.287 0.011 0.000 0.945 84 K CB -0.385 32.119 32.500 0.006 0.000 0.732 84 K HN 0.701 nan 8.250 nan 0.000 0.451 85 N N -0.500 118.208 118.700 0.012 0.000 2.571 85 N HA 0.057 4.797 4.740 -0.000 0.000 0.189 85 N C 1.013 176.531 175.510 0.014 0.000 1.154 85 N CA 0.947 54.005 53.050 0.012 0.000 0.907 85 N CB 0.408 38.903 38.487 0.013 0.000 0.977 85 N HN 0.376 nan 8.380 nan 0.000 0.449 86 G N -0.391 108.419 108.800 0.016 0.000 2.640 86 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.226 86 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.226 86 G C 0.132 175.043 174.900 0.018 0.000 1.222 86 G CA 0.231 45.341 45.100 0.016 0.000 0.729 86 G HN 0.186 nan 8.290 nan 0.000 0.516 87 L N 2.037 123.270 121.223 0.016 0.000 2.473 87 L HA 0.439 4.779 4.340 -0.000 0.000 0.280 87 L C 1.231 178.113 176.870 0.019 0.000 1.266 87 L CA 0.831 55.680 54.840 0.016 0.000 0.824 87 L CB 0.289 42.357 42.059 0.015 0.000 1.091 87 L HN 0.305 nan 8.230 nan 0.000 0.534 88 S N 0.420 116.128 115.700 0.014 0.000 2.537 88 S HA 0.443 4.913 4.470 -0.000 0.000 0.275 88 S C -0.092 174.517 174.600 0.014 0.000 1.272 88 S CA -0.700 57.507 58.200 0.013 0.000 1.050 88 S CB 1.213 64.412 63.200 -0.002 0.000 0.961 88 S HN 0.476 nan 8.310 nan 0.000 0.496 92 L N 3.739 124.859 121.223 -0.172 0.000 2.264 92 L HA 0.731 5.071 4.340 -0.000 0.000 0.289 92 L C -0.355 176.304 176.870 -0.352 0.000 1.044 92 L CA 0.251 54.975 54.840 -0.195 0.000 0.807 92 L CB 0.323 42.279 42.059 -0.172 0.000 1.192 92 L HN 0.874 nan 8.230 nan 0.000 0.425 93 H N 4.666 123.418 119.070 -0.530 0.000 2.761 93 H HA 0.596 5.152 4.556 -0.000 0.000 0.284 93 H C 0.275 175.330 175.328 -0.456 0.000 1.105 93 H CA 0.169 55.848 56.048 -0.615 0.000 1.352 93 H CB 0.758 29.791 29.762 -1.215 0.000 1.423 93 H HN 0.852 nan 8.280 nan 0.000 0.464 94 A N 3.080 125.782 122.820 -0.196 0.000 2.462 94 A HA 0.122 4.442 4.320 -0.000 0.000 0.243 94 A C 0.754 178.330 177.584 -0.014 0.000 1.076 94 A CA -0.178 51.809 52.037 -0.084 0.000 0.773 94 A CB 0.384 19.357 19.000 -0.046 0.000 1.010 94 A HN 0.954 nan 8.150 nan 0.000 0.493 95 E N 0.451 120.668 120.200 0.028 0.000 2.414 95 E HA 0.070 4.420 4.350 -0.000 0.000 0.208 95 E C -0.054 176.576 176.600 0.049 0.000 0.820 95 E CA 0.247 56.686 56.400 0.066 0.000 1.143 95 E CB 0.473 30.236 29.700 0.104 0.000 1.150 95 E HN 0.814 nan 8.360 nan 0.000 0.540 96 Q N 0.619 120.443 119.800 0.041 0.000 2.397 96 Q HA 0.594 4.934 4.340 -0.000 0.000 0.275 96 Q C -1.210 174.813 176.000 0.039 0.000 1.090 96 Q CA -0.418 55.407 55.803 0.037 0.000 0.809 96 Q CB 3.053 31.812 28.738 0.036 0.000 1.362 96 Q HN 0.011 nan 8.270 nan 0.000 0.431 97 I N 1.365 121.957 120.570 0.038 0.000 2.644 97 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 97 I C -0.952 175.182 176.117 0.029 0.000 1.180 97 I CA -0.520 60.806 61.300 0.043 0.000 1.040 97 I CB 2.433 40.468 38.000 0.058 0.000 1.255 97 I HN 0.510 nan 8.210 nan 0.000 0.422 98 E N 5.299 125.515 120.200 0.027 0.000 2.199 98 E HA 0.356 4.705 4.350 -0.000 0.000 0.269 98 E C -0.159 176.447 176.600 0.009 0.000 0.899 98 E CA -0.807 55.603 56.400 0.017 0.000 0.772 98 E CB 2.687 32.398 29.700 0.019 0.000 1.155 98 E HN 0.431 nan 8.360 nan 0.000 0.408 99 L N 2.661 123.884 121.223 0.001 0.000 2.591 99 L HA 0.158 4.498 4.340 -0.000 0.000 0.228 99 L C 0.567 177.432 176.870 -0.010 0.000 1.133 99 L CA 0.778 55.612 54.840 -0.011 0.000 0.880 99 L CB -1.030 41.021 42.059 -0.013 0.000 1.033 99 L HN 0.543 nan 8.230 nan 0.000 0.450 100 I N 0.000 120.569 120.570 -0.001 0.000 2.984 100 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 100 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 100 I CB 0.000 38.001 38.000 0.002 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494