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 3i22_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 7 G N -1.537 107.263 108.800 -0.001 0.000 2.192 7 G HA2 0.297 4.257 3.960 -0.000 0.000 0.193 7 G HA3 0.297 4.257 3.960 -0.000 0.000 0.193 7 G C 0.316 175.215 174.900 -0.001 0.000 0.999 7 G CA 1.194 46.294 45.100 -0.001 0.000 0.659 7 G HN 2.185 nan 8.290 nan 0.000 0.503 8 S N -1.326 114.373 115.700 -0.001 0.000 2.550 8 S HA 0.875 5.345 4.470 -0.000 0.000 0.270 8 S C -0.441 174.158 174.600 -0.001 0.000 1.145 8 S CA 1.123 59.323 58.200 -0.001 0.000 0.852 8 S CB 2.027 65.226 63.200 -0.001 0.000 1.119 8 S HN 1.850 nan 8.310 nan 0.000 0.465 9 T N 1.971 116.524 114.554 -0.001 0.000 2.647 9 T HA 0.248 4.598 4.350 -0.000 0.000 0.199 9 T C -1.923 172.777 174.700 -0.001 0.000 2.448 9 T CA 0.192 62.291 62.100 -0.001 0.000 0.963 9 T CB -0.711 68.156 68.868 -0.001 0.000 2.479 9 T HN 1.325 nan 8.240 nan 0.000 0.299 10 R N 1.054 121.554 120.500 -0.001 0.000 2.823 10 R HA -0.108 4.232 4.340 -0.000 0.000 0.294 10 R C -0.371 175.928 176.300 -0.001 0.000 0.952 10 R CA 0.667 56.767 56.100 -0.001 0.000 0.695 10 R CB -1.884 28.416 30.300 -0.001 0.000 1.795 10 R HN 0.509 nan 8.270 nan 0.000 0.468 11 N N 0.880 119.579 118.700 -0.001 0.000 2.398 11 N HA 0.045 4.785 4.740 -0.000 0.000 0.188 11 N C 1.351 176.860 175.510 -0.001 0.000 1.122 11 N CA 1.392 54.441 53.050 -0.001 0.000 0.866 11 N CB 0.548 39.034 38.487 -0.001 0.000 0.970 11 N HN 0.706 nan 8.380 nan 0.000 0.462 12 G N 0.330 109.130 108.800 -0.001 0.000 2.652 12 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.278 12 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.278 12 G C -0.010 174.889 174.900 -0.000 0.000 1.263 12 G CA 0.563 45.663 45.100 -0.000 0.000 0.966 12 G HN 0.689 nan 8.290 nan 0.000 0.544 13 R N -1.598 118.902 120.500 -0.000 0.000 3.263 13 R HA 0.480 4.820 4.340 -0.000 0.000 0.262 13 R C 0.521 176.821 176.300 0.000 0.000 0.996 13 R CA 0.458 56.558 56.100 0.000 0.000 0.858 13 R CB -0.610 29.690 30.300 0.000 0.000 1.538 13 R HN 0.377 nan 8.270 nan 0.000 0.419 14 D N -0.085 120.316 120.400 0.001 0.000 2.092 14 D HA 0.050 4.690 4.640 -0.000 0.000 0.203 14 D C 0.152 176.453 176.300 0.002 0.000 0.978 14 D CA 2.121 56.121 54.000 0.001 0.000 0.861 14 D CB -0.236 40.565 40.800 0.001 0.000 1.005 14 D HN 0.452 nan 8.370 nan 0.000 0.450 15 S N -0.601 115.100 115.700 0.002 0.000 2.981 15 S HA -0.249 4.221 4.470 -0.000 0.000 0.274 15 S C 0.660 175.263 174.600 0.005 0.000 1.297 15 S CA 1.327 59.529 58.200 0.004 0.000 1.266 15 S CB -0.571 62.632 63.200 0.005 0.000 1.542 15 S HN 0.357 nan 8.310 nan 0.000 0.674 16 E N -1.079 119.123 120.200 0.004 0.000 3.673 16 E HA -0.363 3.987 4.350 -0.000 0.000 0.332 16 E C 0.631 177.234 176.600 0.005 0.000 1.360 16 E CA 2.592 58.994 56.400 0.004 0.000 1.757 16 E CB -1.762 27.941 29.700 0.004 0.000 1.646 16 E HN 2.134 nan 8.360 nan 0.000 0.353 17 A N 1.204 124.029 122.820 0.008 0.000 6.702 17 A HA 0.115 4.435 4.320 -0.000 0.000 0.279 17 A C 0.067 177.658 177.584 0.011 0.000 2.141 17 A CA 2.662 54.705 52.037 0.011 0.000 0.658 17 A CB -1.030 17.976 19.000 0.009 0.000 1.332 17 A HN 1.943 nan 8.150 nan 0.000 0.388 18 K N -1.789 118.620 120.400 0.016 0.000 4.967 18 K HA 0.030 4.350 4.320 -0.000 0.000 0.754 18 K C -0.096 176.520 176.600 0.026 0.000 2.286 18 K CA 1.566 57.865 56.287 0.020 0.000 1.773 18 K CB -0.861 31.647 32.500 0.013 0.000 3.115 18 K HN 2.112 nan 8.250 nan 0.000 0.182 19 R N 2.951 123.480 120.500 0.049 0.000 2.756 19 R HA 0.320 4.660 4.340 -0.000 0.000 0.264 19 R C -0.041 176.274 176.300 0.026 0.000 1.026 19 R CA 0.503 56.642 56.100 0.064 0.000 1.121 19 R CB 0.105 30.502 30.300 0.162 0.000 0.999 19 R HN 0.451 nan 8.270 nan 0.000 0.449 20 L N 0.849 122.069 121.223 -0.004 0.000 3.425 20 L HA 0.353 4.693 4.340 -0.000 0.000 0.330 20 L C 0.532 177.310 176.870 -0.153 0.000 1.317 20 L CA 0.156 54.955 54.840 -0.068 0.000 0.940 20 L CB 1.462 43.475 42.059 -0.076 0.000 1.378 20 L HN 1.011 nan 8.230 nan 0.000 0.611 21 G N 0.127 108.890 108.800 -0.062 0.000 4.867 21 G HA2 0.365 4.325 3.960 -0.000 0.000 0.258 21 G HA3 0.365 4.325 3.960 -0.000 0.000 0.258 21 G C 0.051 175.039 174.900 0.146 0.000 0.999 21 G CA -0.190 44.862 45.100 -0.081 0.000 0.797 21 G HN 0.031 nan 8.290 nan 0.000 0.505 22 V N 0.491 120.478 119.914 0.121 0.000 2.611 22 V HA 0.266 4.386 4.120 -0.000 0.000 0.296 22 V C 0.783 176.943 176.094 0.111 0.000 1.006 22 V CA -0.308 62.056 62.300 0.107 0.000 1.194 22 V CB -0.964 30.854 31.823 -0.009 0.000 0.871 22 V HN 1.218 nan 8.190 nan 0.000 0.470 23 K N 2.894 123.391 120.400 0.163 0.000 1.662 23 K HA -0.264 4.056 4.320 -0.000 0.000 0.637 23 K C 0.015 176.754 176.600 0.232 0.000 1.779 23 K CA 1.220 57.616 56.287 0.181 0.000 1.097 23 K CB -0.728 31.789 32.500 0.029 0.000 1.876 23 K HN 0.801 nan 8.250 nan 0.000 0.629 24 R N -0.135 120.474 120.500 0.183 0.000 2.829 24 R HA 0.274 4.614 4.340 -0.000 0.000 0.267 24 R C 0.241 176.704 176.300 0.273 0.000 0.985 24 R CA 1.316 57.525 56.100 0.182 0.000 1.128 24 R CB -0.338 30.029 30.300 0.110 0.000 1.010 24 R HN 0.653 nan 8.270 nan 0.000 0.449 25 F N -2.663 117.312 119.950 0.042 0.000 2.866 25 F HA 0.196 4.723 4.527 0.000 0.000 0.327 25 F C -0.454 175.359 175.800 0.022 0.000 1.139 25 F CA -0.414 57.606 58.000 0.033 0.000 0.920 25 F CB 0.540 39.566 39.000 0.042 0.000 1.288 25 F HN 0.514 nan 8.300 nan 0.000 0.449 26 G N 2.730 110.719 108.800 -1.350 0.000 2.819 26 G HA2 0.395 4.355 3.960 -0.000 0.000 0.272 26 G HA3 0.395 4.355 3.960 -0.000 0.000 0.272 26 G C 0.488 174.766 174.900 -1.037 0.000 0.701 26 G CA 0.080 44.555 45.100 -1.043 0.000 2.095 26 G HN 1.126 nan 8.290 nan 0.000 0.577 27 G N 0.692 109.301 108.800 -0.318 0.000 2.299 27 G HA2 0.341 4.301 3.960 -0.000 0.000 0.256 27 G HA3 0.341 4.301 3.960 -0.000 0.000 0.256 27 G C 0.248 175.178 174.900 0.049 0.000 1.259 27 G CA -0.186 45.010 45.100 0.159 0.000 0.943 27 G HN 0.522 nan 8.290 nan 0.000 0.479 28 E N 1.284 121.561 120.200 0.128 0.000 2.855 28 E HA 0.260 4.610 4.350 -0.000 0.000 0.259 28 E C 2.000 178.621 176.600 0.036 0.000 1.390 28 E CA -0.012 56.425 56.400 0.061 0.000 1.069 28 E CB 0.462 30.217 29.700 0.092 0.000 1.172 28 E HN 0.295 nan 8.360 nan 0.000 0.668 29 S N -1.173 114.546 115.700 0.031 0.000 2.392 29 S HA -0.110 4.360 4.470 -0.000 0.000 0.232 29 S C 0.364 174.971 174.600 0.011 0.000 1.041 29 S CA 1.116 59.330 58.200 0.024 0.000 1.026 29 S CB -0.104 63.123 63.200 0.044 0.000 0.845 29 S HN 0.368 nan 8.310 nan 0.000 0.465 30 V N 1.442 121.381 119.914 0.042 0.000 2.671 30 V HA 0.435 4.555 4.120 -0.000 0.000 0.292 30 V C -1.994 174.141 176.094 0.069 0.000 1.115 30 V CA -0.869 61.450 62.300 0.031 0.000 0.918 30 V CB 1.144 33.117 31.823 0.250 0.000 1.036 30 V HN 0.232 nan 8.190 nan 0.000 0.445 31 L N 6.320 127.558 121.223 0.024 0.000 2.287 31 L HA 0.728 5.068 4.340 -0.000 0.000 0.287 31 L C 1.327 178.219 176.870 0.037 0.000 1.022 31 L CA -0.189 54.678 54.840 0.045 0.000 0.814 31 L CB 1.820 43.907 42.059 0.047 0.000 1.217 31 L HN 0.751 nan 8.230 nan 0.000 0.420 32 A N 2.538 125.395 122.820 0.062 0.000 2.247 32 A HA 0.113 4.433 4.320 -0.000 0.000 0.205 32 A C 1.380 178.978 177.584 0.023 0.000 1.261 32 A CA 0.315 52.394 52.037 0.071 0.000 0.853 32 A CB -0.994 18.046 19.000 0.066 0.000 0.793 32 A HN 0.893 nan 8.150 nan 0.000 0.487 33 G N -0.212 108.581 108.800 -0.013 0.000 2.515 33 G HA2 0.332 4.293 3.960 -0.000 0.000 0.290 33 G HA3 0.332 4.293 3.960 -0.000 0.000 0.290 33 G C 0.371 175.253 174.900 -0.029 0.000 0.795 33 G CA 0.899 45.975 45.100 -0.040 0.000 1.866 33 G HN 1.152 nan 8.290 nan 0.000 0.476 34 S N 1.146 116.845 115.700 -0.001 0.000 4.689 34 S HA -0.130 4.340 4.470 -0.000 0.000 0.048 34 S C 1.242 175.857 174.600 0.025 0.000 0.871 34 S CA 0.003 58.209 58.200 0.010 0.000 0.892 34 S CB -1.700 61.478 63.200 -0.037 0.000 0.335 34 S HN 0.494 nan 8.310 nan 0.000 0.804 35 I N 1.687 122.273 120.570 0.027 0.000 2.188 35 I HA 0.071 4.241 4.170 -0.000 0.000 0.185 35 I C 1.335 177.473 176.117 0.035 0.000 1.028 35 I CA 0.794 62.113 61.300 0.032 0.000 1.347 35 I CB -0.388 37.626 38.000 0.023 0.000 1.126 35 I HN 0.603 nan 8.210 nan 0.000 0.406 36 I N 1.421 122.007 120.570 0.027 0.000 7.576 36 I HA -0.171 3.999 4.170 -0.000 0.000 0.126 36 I C 0.141 176.281 176.117 0.038 0.000 1.681 36 I CA -0.370 60.943 61.300 0.021 0.000 2.287 36 I CB -1.314 36.691 38.000 0.009 0.000 3.377 36 I HN 0.260 nan 8.210 nan 0.000 0.239 37 V N 3.289 123.230 119.914 0.046 0.000 3.625 37 V HA 0.219 4.339 4.120 -0.000 0.000 0.302 37 V C 1.688 177.812 176.094 0.050 0.000 1.112 37 V CA 0.595 62.946 62.300 0.085 0.000 1.173 37 V CB 0.551 32.413 31.823 0.064 0.000 1.096 37 V HN 0.975 nan 8.190 nan 0.000 0.486 38 R N -2.056 118.488 120.500 0.073 0.000 3.872 38 R HA -0.212 4.128 4.340 -0.000 0.000 0.377 38 R C 1.123 177.249 176.300 -0.291 0.000 0.628 38 R CA 1.688 57.732 56.100 -0.093 0.000 1.612 38 R CB -1.588 28.677 30.300 -0.058 0.000 2.008 38 R HN 0.874 nan 8.270 nan 0.000 0.414 39 Q N 2.041 121.730 119.800 -0.185 0.000 2.426 39 Q HA -0.022 4.318 4.340 -0.000 0.000 0.253 39 Q C 0.365 176.147 176.000 -0.364 0.000 1.313 39 Q CA 0.858 56.536 55.803 -0.208 0.000 0.902 39 Q CB 0.171 28.864 28.738 -0.075 0.000 1.563 39 Q HN 0.393 nan 8.270 nan 0.000 0.517 40 R N 1.571 121.755 120.500 -0.526 0.000 2.397 40 R HA 0.176 4.516 4.340 -0.000 0.000 0.241 40 R C 0.787 176.689 176.300 -0.663 0.000 0.914 40 R CA 0.730 56.514 56.100 -0.526 0.000 1.071 40 R CB 0.626 30.607 30.300 -0.533 0.000 1.116 40 R HN 0.605 nan 8.270 nan 0.000 0.524 41 G N -1.671 106.735 108.800 -0.657 0.000 3.894 41 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.179 41 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.179 41 G C 0.650 175.297 174.900 -0.421 0.000 1.083 41 G CA -0.188 44.386 45.100 -0.875 0.000 0.841 41 G HN 0.178 nan 8.290 nan 0.000 0.598 42 T N 0.923 115.312 114.554 -0.275 0.000 3.072 42 T HA 0.170 4.520 4.350 -0.000 0.000 0.266 42 T C 0.502 175.152 174.700 -0.085 0.000 1.127 42 T CA 0.948 62.965 62.100 -0.138 0.000 1.107 42 T CB 0.051 68.860 68.868 -0.098 0.000 0.910 42 T HN 0.030 nan 8.240 nan 0.000 0.513 43 K N 0.638 120.962 120.400 -0.127 0.000 2.659 43 K HA 0.262 4.582 4.320 -0.000 0.000 0.308 43 K C -1.080 175.522 176.600 0.004 0.000 1.342 43 K CA -0.544 55.728 56.287 -0.026 0.000 1.052 43 K CB 0.021 32.529 32.500 0.013 0.000 1.416 43 K HN 0.028 nan 8.250 nan 0.000 0.524 44 F N 2.436 122.386 119.950 0.000 0.000 2.444 44 F HA 0.107 4.634 4.527 -0.000 0.000 0.297 44 F C 1.686 177.617 175.800 0.218 0.000 1.295 44 F CA 0.560 58.594 58.000 0.056 0.000 1.286 44 F CB 0.451 39.334 39.000 -0.195 0.000 1.298 44 F HN 0.379 nan 8.300 nan 0.000 0.531 45 H N -0.301 119.164 119.070 0.658 0.000 2.690 45 H HA 0.857 5.413 4.556 -0.000 0.000 0.368 45 H C -0.691 174.760 175.328 0.204 0.000 1.150 45 H CA -0.782 55.469 56.048 0.339 0.000 1.174 45 H CB 1.050 30.966 29.762 0.257 0.000 1.684 45 H HN 0.717 nan 8.280 nan 0.000 0.538 46 A N 1.182 124.047 122.820 0.075 0.000 4.999 46 A HA 0.607 4.927 4.320 -0.000 0.000 0.234 46 A C 0.507 178.026 177.584 -0.108 0.000 0.948 46 A CA 0.239 52.168 52.037 -0.179 0.000 0.605 46 A CB -0.169 18.426 19.000 -0.675 0.000 1.908 46 A HN 1.704 nan 8.150 nan 0.000 0.935 47 G N -0.822 107.880 108.800 -0.164 0.000 2.591 47 G HA2 0.249 4.209 3.960 -0.000 0.000 0.278 47 G HA3 0.249 4.209 3.960 -0.000 0.000 0.278 47 G C 0.901 175.762 174.900 -0.065 0.000 1.293 47 G CA 1.184 46.226 45.100 -0.097 0.000 0.930 47 G HN 2.419 nan 8.290 nan 0.000 0.562 48 A N 0.895 123.685 122.820 -0.051 0.000 2.734 48 A HA 0.500 4.820 4.320 -0.000 0.000 0.279 48 A C 0.951 178.500 177.584 -0.058 0.000 1.386 48 A CA 0.933 52.944 52.037 -0.044 0.000 0.987 48 A CB -0.844 18.135 19.000 -0.036 0.000 1.041 48 A HN 1.687 nan 8.150 nan 0.000 0.569 49 N N -0.618 118.043 118.700 -0.065 0.000 2.542 49 N HA 0.031 4.771 4.740 -0.000 0.000 0.253 49 N C -0.425 175.035 175.510 -0.084 0.000 1.461 49 N CA 0.277 53.255 53.050 -0.119 0.000 1.115 49 N CB -1.137 37.263 38.487 -0.146 0.000 1.439 49 N HN 0.251 nan 8.380 nan 0.000 0.533 50 V N -1.901 118.016 119.914 0.005 0.000 3.032 50 V HA 0.755 4.875 4.120 -0.000 0.000 0.307 50 V C 0.888 177.072 176.094 0.149 0.000 1.097 50 V CA 1.041 63.406 62.300 0.110 0.000 1.191 50 V CB 0.935 32.843 31.823 0.143 0.000 0.964 50 V HN 0.383 nan 8.190 nan 0.000 0.494 51 G N 0.594 109.508 108.800 0.190 0.000 3.038 51 G HA2 0.274 4.234 3.960 -0.000 0.000 0.168 51 G HA3 0.274 4.234 3.960 -0.000 0.000 0.168 51 G C 0.411 175.349 174.900 0.064 0.000 1.559 51 G CA 0.426 45.739 45.100 0.355 0.000 0.990 51 G HN 1.909 nan 8.290 nan 0.000 0.765 52 C N 2.177 121.482 119.300 0.009 0.000 3.268 52 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 52 C C 1.954 176.873 174.990 -0.119 0.000 1.259 52 C CA 0.393 59.346 59.018 -0.109 0.000 2.353 52 C CB -1.881 25.611 27.740 -0.413 0.000 1.482 52 C HN 1.409 nan 8.230 nan 0.000 0.513 53 G N 2.696 111.435 108.800 -0.102 0.000 2.879 53 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.200 53 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.200 53 G C 1.245 176.035 174.900 -0.184 0.000 1.437 53 G CA 1.325 46.325 45.100 -0.166 0.000 0.835 53 G HN 0.786 nan 8.290 nan 0.000 0.640 54 R N -0.245 120.135 120.500 -0.200 0.000 2.196 54 R HA 0.113 4.453 4.340 -0.000 0.000 0.186 54 R C 1.483 177.546 176.300 -0.395 0.000 1.163 54 R CA 0.460 56.415 56.100 -0.243 0.000 1.146 54 R CB -0.067 30.136 30.300 -0.162 0.000 1.113 54 R HN 0.488 nan 8.270 nan 0.000 0.513 55 D N 1.729 121.978 120.400 -0.252 0.000 2.504 55 D HA -0.081 4.559 4.640 -0.000 0.000 0.243 55 D C -0.353 175.893 176.300 -0.089 0.000 1.203 55 D CA 0.192 54.080 54.000 -0.187 0.000 0.847 55 D CB -0.478 40.293 40.800 -0.049 0.000 0.973 55 D HN 0.400 nan 8.370 nan 0.000 0.490 56 H N -1.797 117.255 119.070 -0.029 0.000 3.010 56 H HA -0.158 4.398 4.556 -0.000 0.000 0.272 56 H C -0.278 175.044 175.328 -0.010 0.000 1.151 56 H CA 1.229 57.262 56.048 -0.026 0.000 1.159 56 H CB -2.656 27.088 29.762 -0.031 0.000 1.295 56 H HN 0.226 nan 8.280 nan 0.000 0.344 57 T N 3.974 118.560 114.554 0.054 0.000 2.833 57 T HA 0.053 4.403 4.350 -0.000 0.000 0.254 57 T C 1.143 175.896 174.700 0.087 0.000 0.972 57 T CA -0.295 61.839 62.100 0.056 0.000 1.246 57 T CB -0.121 68.763 68.868 0.028 0.000 0.949 57 T HN 0.144 nan 8.240 nan 0.000 0.567 58 L N 4.370 125.649 121.223 0.093 0.000 2.615 58 L HA 0.158 4.498 4.340 -0.000 0.000 0.284 58 L C -0.056 176.903 176.870 0.149 0.000 1.237 58 L CA 0.771 55.677 54.840 0.109 0.000 0.905 58 L CB -0.453 41.647 42.059 0.068 0.000 1.149 58 L HN 0.583 nan 8.230 nan 0.000 0.499 59 F N 4.379 124.326 119.950 -0.005 0.000 2.529 59 F HA 0.621 5.148 4.527 -0.000 0.000 0.320 59 F C -0.083 175.719 175.800 0.004 0.000 1.118 59 F CA -1.063 56.932 58.000 -0.007 0.000 0.915 59 F CB 1.449 40.438 39.000 -0.019 0.000 1.161 59 F HN 0.525 nan 8.300 nan 0.000 0.445 60 A N 6.902 129.272 122.820 -0.750 0.000 2.415 60 A HA 0.265 4.585 4.320 -0.000 0.000 0.309 60 A C 1.169 178.118 177.584 -1.058 0.000 1.356 60 A CA -0.391 51.249 52.037 -0.662 0.000 0.998 60 A CB 0.102 18.918 19.000 -0.306 0.000 1.145 60 A HN 1.073 nan 8.150 nan 0.000 0.545 61 K N 2.243 122.146 120.400 -0.828 0.000 2.002 61 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 61 K C 1.109 177.567 176.600 -0.237 0.000 1.048 61 K CA 1.667 57.650 56.287 -0.507 0.000 0.930 61 K CB -0.056 32.374 32.500 -0.117 0.000 0.714 61 K HN 0.816 nan 8.250 nan 0.000 0.438 62 A N 1.053 123.772 122.820 -0.168 0.000 2.420 62 A HA 0.279 4.599 4.320 -0.000 0.000 0.291 62 A C -0.932 176.599 177.584 -0.089 0.000 1.228 62 A CA -0.470 51.513 52.037 -0.089 0.000 0.933 62 A CB 0.463 19.431 19.000 -0.055 0.000 1.428 62 A HN 0.469 nan 8.150 nan 0.000 0.493 63 D N -2.133 118.238 120.400 -0.049 0.000 2.374 63 D HA 0.705 5.345 4.640 -0.000 0.000 0.239 63 D C 0.113 176.397 176.300 -0.027 0.000 0.991 63 D CA 0.183 54.163 54.000 -0.034 0.000 0.960 63 D CB 1.363 42.150 40.800 -0.022 0.000 1.284 63 D HN 1.466 nan 8.370 nan 0.000 0.512 64 G N -0.001 108.787 108.800 -0.021 0.000 2.291 64 G HA2 0.222 4.182 3.960 -0.000 0.000 0.249 64 G HA3 0.222 4.182 3.960 -0.000 0.000 0.249 64 G C -1.500 173.400 174.900 0.000 0.000 1.340 64 G CA -0.902 44.186 45.100 -0.021 0.000 1.017 64 G HN 0.607 nan 8.290 nan 0.000 0.470 65 K N -0.467 119.943 120.400 0.017 0.000 2.118 65 K HA 0.693 5.013 4.320 -0.000 0.000 0.254 65 K C 0.008 176.662 176.600 0.090 0.000 0.961 65 K CA -0.605 55.721 56.287 0.065 0.000 0.876 65 K CB 2.106 34.636 32.500 0.050 0.000 1.077 65 K HN 0.457 nan 8.250 nan 0.000 0.440 66 V N 3.384 123.385 119.914 0.146 0.000 2.470 66 V HA 0.050 4.170 4.120 -0.000 0.000 0.276 66 V C 1.395 177.585 176.094 0.160 0.000 1.040 66 V CA -0.010 62.372 62.300 0.136 0.000 1.008 66 V CB 0.967 32.900 31.823 0.183 0.000 0.990 66 V HN 0.702 nan 8.190 nan 0.000 0.477 67 K N 3.699 124.168 120.400 0.116 0.000 2.167 67 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 67 K C 0.676 177.417 176.600 0.236 0.000 1.052 67 K CA 0.440 56.806 56.287 0.132 0.000 0.956 67 K CB -0.028 32.518 32.500 0.076 0.000 0.735 67 K HN 0.521 nan 8.250 nan 0.000 0.451 68 F N 1.941 121.928 119.950 0.062 0.000 3.004 68 F HA -0.258 4.269 4.527 -0.000 0.000 0.264 68 F C 0.045 175.892 175.800 0.079 0.000 0.979 68 F CA 0.773 58.816 58.000 0.071 0.000 0.896 68 F CB -1.268 37.764 39.000 0.054 0.000 0.813 68 F HN 0.224 nan 8.300 nan 0.000 0.804 69 E N -0.083 120.270 120.200 0.255 0.000 2.404 69 E HA 0.282 4.632 4.350 -0.000 0.000 0.261 69 E C 0.617 177.369 176.600 0.254 0.000 1.074 69 E CA 0.432 56.962 56.400 0.218 0.000 0.917 69 E CB 1.208 31.007 29.700 0.165 0.000 0.965 69 E HN 0.213 nan 8.360 nan 0.000 0.433 70 V N 3.591 123.621 119.914 0.193 0.000 3.398 70 V HA 0.155 4.275 4.120 -0.000 0.000 0.298 70 V C 0.580 176.738 176.094 0.107 0.000 1.496 70 V CA 0.063 62.452 62.300 0.148 0.000 1.044 70 V CB -0.039 31.850 31.823 0.111 0.000 0.880 70 V HN 0.583 nan 8.190 nan 0.000 0.443 71 K N 0.858 121.344 120.400 0.145 0.000 3.098 71 K HA 0.553 4.873 4.320 -0.000 0.000 0.297 71 K C 0.783 177.482 176.600 0.165 0.000 1.088 71 K CA 0.542 56.902 56.287 0.121 0.000 1.451 71 K CB -0.340 32.223 32.500 0.106 0.000 1.804 71 K HN 0.591 nan 8.250 nan 0.000 0.594 72 G N 0.833 109.756 108.800 0.206 0.000 2.746 72 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.685 72 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.685 72 G C -2.855 172.113 174.900 0.114 0.000 1.350 72 G CA -1.095 44.177 45.100 0.288 0.000 0.837 72 G HN 0.246 nan 8.290 nan 0.000 0.564 73 P HA 0.347 nan 4.420 nan 0.000 0.271 73 P C 0.299 177.598 177.300 -0.001 0.000 1.218 73 P CA 0.170 63.290 63.100 0.032 0.000 0.780 73 P CB 0.589 32.305 31.700 0.026 0.000 0.901 74 K N 2.503 122.902 120.400 -0.002 0.000 3.777 74 K HA -0.419 3.901 4.320 -0.000 0.000 0.276 74 K C 0.648 177.235 176.600 -0.022 0.000 0.877 74 K CA 0.675 56.957 56.287 -0.009 0.000 0.724 74 K CB -1.203 31.292 32.500 -0.009 0.000 1.589 74 K HN 0.670 nan 8.250 nan 0.000 0.444 75 N N -0.055 118.634 118.700 -0.018 0.000 2.213 75 N HA -0.330 4.410 4.740 -0.000 0.000 0.179 75 N C 0.054 175.520 175.510 -0.074 0.000 0.626 75 N CA 2.420 55.453 53.050 -0.028 0.000 1.436 75 N CB -0.519 37.955 38.487 -0.021 0.000 1.439 75 N HN 0.762 nan 8.380 nan 0.000 0.407 76 R N -0.162 120.281 120.500 -0.094 0.000 3.773 76 R HA -0.182 4.158 4.340 -0.000 0.000 0.514 76 R C 0.629 176.795 176.300 -0.223 0.000 0.241 76 R CA 2.181 58.168 56.100 -0.189 0.000 1.604 76 R CB -1.151 28.897 30.300 -0.419 0.000 1.012 76 R HN 0.763 nan 8.270 nan 0.000 0.561 77 K N -2.300 117.859 120.400 -0.401 0.000 2.788 77 K HA 0.552 4.872 4.320 -0.000 0.000 0.247 77 K C -0.754 175.740 176.600 -0.177 0.000 1.667 77 K CA 0.300 56.471 56.287 -0.193 0.000 0.923 77 K CB 0.360 32.851 32.500 -0.015 0.000 2.066 77 K HN 0.296 nan 8.250 nan 0.000 0.357 78 F N -0.230 119.826 119.950 0.177 0.000 2.183 78 F HA -0.100 4.427 4.527 -0.000 0.000 0.318 78 F C -0.876 174.936 175.800 0.021 0.000 1.269 78 F CA -0.541 57.516 58.000 0.095 0.000 0.912 78 F CB -0.664 38.345 39.000 0.014 0.000 4.135 78 F HN 0.039 nan 8.300 nan 0.000 0.137 79 I N 1.581 122.248 120.570 0.161 0.000 2.548 79 I HA 0.541 4.711 4.170 -0.000 0.000 0.287 79 I C -0.474 175.604 176.117 -0.066 0.000 1.103 79 I CA -0.316 60.907 61.300 -0.128 0.000 1.049 79 I CB 2.122 39.893 38.000 -0.382 0.000 1.232 79 I HN 0.547 nan 8.210 nan 0.000 0.429 80 S N 5.466 121.132 115.700 -0.055 0.000 2.810 80 S HA 0.856 5.326 4.470 -0.000 0.000 0.315 80 S C -0.633 173.954 174.600 -0.022 0.000 1.138 80 S CA -0.659 57.524 58.200 -0.029 0.000 0.889 80 S CB 2.553 65.750 63.200 -0.005 0.000 1.236 80 S HN 0.561 nan 8.310 nan 0.000 0.548 81 I N -1.620 118.941 120.570 -0.016 0.000 3.191 81 I HA 0.821 4.990 4.170 -0.000 0.000 0.313 81 I C -1.403 174.714 176.117 0.000 0.000 1.193 81 I CA -0.501 60.799 61.300 0.000 0.000 0.968 81 I CB 2.090 40.081 38.000 -0.016 0.000 1.262 81 I HN 0.503 nan 8.210 nan 0.000 0.456 82 E N 2.657 122.861 120.200 0.007 0.000 2.378 82 E HA 0.444 4.794 4.350 -0.000 0.000 0.282 82 E C -1.158 175.441 176.600 -0.002 0.000 0.910 82 E CA -0.714 55.687 56.400 0.002 0.000 0.816 82 E CB 1.939 31.645 29.700 0.010 0.000 1.359 82 E HN 1.065 nan 8.360 nan 0.000 0.397 83 A N 4.425 127.239 122.820 -0.010 0.000 2.509 83 A HA 0.145 4.465 4.320 -0.000 0.000 0.282 83 A C 0.188 177.764 177.584 -0.013 0.000 1.159 83 A CA 0.840 52.869 52.037 -0.014 0.000 0.863 83 A CB -0.591 18.399 19.000 -0.016 0.000 1.029 83 A HN 0.741 nan 8.150 nan 0.000 0.542 84 E N 0.000 120.191 120.200 -0.016 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 84 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440