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 3kcr_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 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 G N -1.350 107.450 108.800 -0.000 0.000 2.179 7 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.260 7 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.260 7 G C 0.749 175.649 174.900 -0.000 0.000 0.977 7 G CA 1.349 46.449 45.100 -0.000 0.000 0.641 7 G HN 1.810 nan 8.290 nan 0.000 0.533 8 S N -2.181 113.519 115.700 -0.000 0.000 2.631 8 S HA 0.318 4.788 4.470 -0.000 0.000 0.248 8 S C 0.680 175.280 174.600 -0.000 0.000 0.949 8 S CA 0.962 59.162 58.200 -0.000 0.000 1.470 8 S CB 0.493 63.693 63.200 -0.000 0.000 1.248 8 S HN 0.948 nan 8.310 nan 0.000 0.662 9 T N 1.194 115.748 114.554 -0.000 0.000 3.502 9 T HA 0.212 4.562 4.350 -0.000 0.000 0.310 9 T C -0.243 174.457 174.700 -0.000 0.000 0.902 9 T CA -0.288 61.812 62.100 -0.000 0.000 0.964 9 T CB 0.076 68.943 68.868 -0.000 0.000 1.200 9 T HN 0.208 nan 8.240 nan 0.000 0.599 10 R N 2.341 122.840 120.500 -0.000 0.000 2.308 10 R HA 0.266 4.606 4.340 -0.000 0.000 0.325 10 R C -0.601 175.699 176.300 -0.000 0.000 1.161 10 R CA -0.370 55.730 56.100 -0.000 0.000 1.022 10 R CB -0.082 30.218 30.300 -0.000 0.000 1.091 10 R HN 0.185 nan 8.270 nan 0.000 0.497 11 N N 3.032 121.732 118.700 -0.000 0.000 2.418 11 N HA -0.042 4.698 4.740 -0.000 0.000 0.277 11 N C 0.330 175.840 175.510 -0.000 0.000 1.317 11 N CA 0.553 53.603 53.050 -0.000 0.000 0.922 11 N CB 1.256 39.743 38.487 -0.000 0.000 1.194 11 N HN 0.726 nan 8.380 nan 0.000 0.485 12 G N 2.091 110.891 108.800 -0.000 0.000 2.489 12 G HA2 0.241 4.201 3.960 -0.000 0.000 0.271 12 G HA3 0.241 4.201 3.960 -0.000 0.000 0.271 12 G C 0.065 174.965 174.900 -0.000 0.000 1.427 12 G CA -0.366 44.734 45.100 -0.000 0.000 1.057 12 G HN 0.412 nan 8.290 nan 0.000 0.532 13 R N -0.475 120.025 120.500 -0.000 0.000 2.494 13 R HA 0.477 4.817 4.340 -0.000 0.000 0.305 13 R C -1.188 175.112 176.300 0.000 0.000 0.959 13 R CA -0.640 55.459 56.100 -0.000 0.000 0.864 13 R CB 1.697 31.996 30.300 -0.001 0.000 1.159 13 R HN 0.491 nan 8.270 nan 0.000 0.446 14 D N -0.406 119.995 120.400 0.000 0.000 2.345 14 D HA 0.110 4.750 4.640 -0.000 0.000 0.290 14 D C -0.292 176.009 176.300 0.001 0.000 1.107 14 D CA 0.207 54.208 54.000 0.001 0.000 0.836 14 D CB 0.583 41.384 40.800 0.002 0.000 1.406 14 D HN 0.520 nan 8.370 nan 0.000 0.532 15 S N -0.062 115.638 115.700 0.001 0.000 3.514 15 S HA -0.159 4.311 4.470 -0.000 0.000 0.634 15 S C -0.058 174.543 174.600 0.003 0.000 2.489 15 S CA 0.403 58.603 58.200 0.001 0.000 2.771 15 S CB -0.374 62.825 63.200 -0.001 0.000 0.328 15 S HN 0.166 nan 8.310 nan 0.000 1.714 16 E N -0.063 120.139 120.200 0.004 0.000 2.450 16 E HA 0.699 5.049 4.350 -0.000 0.000 0.272 16 E C -0.123 176.483 176.600 0.010 0.000 0.967 16 E CA -0.070 56.334 56.400 0.007 0.000 0.818 16 E CB 1.657 31.361 29.700 0.007 0.000 1.401 16 E HN 1.803 nan 8.360 nan 0.000 0.450 17 A N 0.489 123.317 122.820 0.014 0.000 5.016 17 A HA -0.054 4.266 4.320 -0.000 0.000 0.118 17 A C -0.604 176.995 177.584 0.024 0.000 1.265 17 A CA -0.078 51.971 52.037 0.021 0.000 1.241 17 A CB -1.116 17.898 19.000 0.023 0.000 0.685 17 A HN 0.188 nan 8.150 nan 0.000 0.606 18 K N 0.605 121.016 120.400 0.018 0.000 2.207 18 K HA 0.619 4.939 4.320 -0.000 0.000 0.255 18 K C 0.522 177.131 176.600 0.015 0.000 0.941 18 K CA -0.505 55.791 56.287 0.017 0.000 0.825 18 K CB 1.575 34.081 32.500 0.010 0.000 1.119 18 K HN 0.719 nan 8.250 nan 0.000 0.430 19 R N 0.874 121.382 120.500 0.014 0.000 2.890 19 R HA -0.049 4.291 4.340 -0.000 0.000 0.271 19 R C 0.197 176.499 176.300 0.003 0.000 0.983 19 R CA 0.521 56.628 56.100 0.011 0.000 1.145 19 R CB 0.027 30.326 30.300 -0.001 0.000 1.050 19 R HN 0.496 nan 8.270 nan 0.000 0.465 20 L N -1.159 120.063 121.223 -0.001 0.000 3.699 20 L HA 0.413 4.753 4.340 -0.000 0.000 0.344 20 L C 0.607 177.471 176.870 -0.011 0.000 1.196 20 L CA 0.894 55.731 54.840 -0.006 0.000 1.202 20 L CB -0.748 41.308 42.059 -0.005 0.000 1.592 20 L HN 1.153 nan 8.230 nan 0.000 0.631 21 G N 1.026 109.817 108.800 -0.015 0.000 2.515 21 G HA2 0.233 4.193 3.960 -0.000 0.000 0.686 21 G HA3 0.233 4.193 3.960 -0.000 0.000 0.686 21 G C -0.956 173.939 174.900 -0.008 0.000 1.274 21 G CA -0.327 44.763 45.100 -0.017 0.000 0.874 21 G HN 0.415 nan 8.290 nan 0.000 0.631 22 V N -2.708 117.209 119.914 0.006 0.000 3.182 22 V HA 1.039 5.159 4.120 -0.000 0.000 0.308 22 V C -0.100 176.030 176.094 0.061 0.000 1.240 22 V CA -0.253 62.076 62.300 0.048 0.000 1.063 22 V CB 1.934 33.814 31.823 0.095 0.000 1.076 22 V HN 2.335 nan 8.190 nan 0.000 0.446 23 K N 1.374 121.829 120.400 0.091 0.000 6.160 23 K HA 0.009 4.329 4.320 -0.000 0.000 0.903 23 K C -0.757 175.798 176.600 -0.074 0.000 1.966 23 K CA 0.445 56.788 56.287 0.094 0.000 1.475 23 K CB -0.267 32.308 32.500 0.124 0.000 2.981 23 K HN 1.628 nan 8.250 nan 0.000 0.258 24 R N 1.715 122.175 120.500 -0.066 0.000 1.916 24 R HA -0.042 4.298 4.340 -0.000 0.000 0.427 24 R C -1.769 174.353 176.300 -0.297 0.000 1.282 24 R CA 0.577 56.616 56.100 -0.101 0.000 0.850 24 R CB -0.840 29.403 30.300 -0.095 0.000 2.664 24 R HN 0.391 nan 8.270 nan 0.000 0.561 25 F N 1.700 121.643 119.950 -0.013 0.000 2.664 25 F HA 0.751 5.278 4.527 -0.000 0.000 0.317 25 F C 1.138 176.919 175.800 -0.030 0.000 1.108 25 F CA 0.343 58.329 58.000 -0.023 0.000 0.957 25 F CB 2.241 41.220 39.000 -0.035 0.000 1.365 25 F HN 0.578 nan 8.300 nan 0.000 0.475 26 G N -0.319 108.605 108.800 0.208 0.000 3.175 26 G HA2 0.475 4.435 3.960 -0.000 0.000 0.153 26 G HA3 0.475 4.435 3.960 -0.000 0.000 0.153 26 G C 0.502 175.435 174.900 0.056 0.000 1.216 26 G CA -0.067 45.086 45.100 0.088 0.000 0.943 26 G HN 0.906 nan 8.290 nan 0.000 0.611 27 G N -0.834 107.981 108.800 0.025 0.000 2.759 27 G HA2 0.239 4.199 3.960 -0.000 0.000 0.208 27 G HA3 0.239 4.199 3.960 -0.000 0.000 0.208 27 G C 0.522 175.414 174.900 -0.013 0.000 1.076 27 G CA 0.405 45.507 45.100 0.004 0.000 0.789 27 G HN 0.719 nan 8.290 nan 0.000 0.546 28 E N 1.121 121.312 120.200 -0.016 0.000 2.398 28 E HA 0.348 4.698 4.350 -0.000 0.000 0.263 28 E C 0.718 177.254 176.600 -0.107 0.000 1.046 28 E CA 0.062 56.441 56.400 -0.035 0.000 0.908 28 E CB 1.327 31.013 29.700 -0.023 0.000 0.963 28 E HN -0.037 nan 8.360 nan 0.000 0.431 29 S N 1.454 117.084 115.700 -0.117 0.000 2.348 29 S HA -0.116 4.354 4.470 -0.000 0.000 0.221 29 S C 1.105 175.274 174.600 -0.717 0.000 1.033 29 S CA 0.647 58.716 58.200 -0.217 0.000 1.010 29 S CB -0.135 63.110 63.200 0.076 0.000 0.891 29 S HN 0.522 nan 8.310 nan 0.000 0.442 30 V N 2.925 122.212 119.914 -1.044 0.000 2.872 30 V HA 0.150 4.270 4.120 -0.000 0.000 0.307 30 V C -0.486 175.287 176.094 -0.536 0.000 1.072 30 V CA 0.174 61.712 62.300 -1.270 0.000 1.148 30 V CB 0.228 31.709 31.823 -0.569 0.000 0.954 30 V HN 0.292 nan 8.190 nan 0.000 0.490 31 L N 6.195 127.175 121.223 -0.406 0.000 2.329 31 L HA 0.618 4.958 4.340 -0.000 0.000 0.279 31 L C 0.781 177.653 176.870 0.003 0.000 1.014 31 L CA -0.168 54.582 54.840 -0.150 0.000 0.814 31 L CB 1.554 43.448 42.059 -0.275 0.000 1.257 31 L HN 0.737 nan 8.230 nan 0.000 0.424 32 A N 1.700 124.613 122.820 0.155 0.000 2.229 32 A HA 0.301 4.621 4.320 -0.000 0.000 0.211 32 A C 1.524 179.199 177.584 0.151 0.000 1.193 32 A CA 0.756 52.867 52.037 0.122 0.000 0.879 32 A CB 0.170 19.230 19.000 0.100 0.000 0.911 32 A HN 0.878 nan 8.150 nan 0.000 0.492 33 G N -0.975 107.989 108.800 0.274 0.000 2.944 33 G HA2 0.329 4.289 3.960 -0.000 0.000 0.220 33 G HA3 0.329 4.289 3.960 -0.000 0.000 0.220 33 G C 0.221 175.272 174.900 0.250 0.000 1.100 33 G CA 0.418 45.662 45.100 0.240 0.000 0.780 33 G HN 0.296 nan 8.290 nan 0.000 0.539 34 S N 0.660 116.497 115.700 0.229 0.000 2.429 34 S HA 0.552 5.022 4.470 -0.000 0.000 0.302 34 S C 0.297 174.946 174.600 0.081 0.000 1.115 34 S CA -0.534 57.744 58.200 0.131 0.000 1.095 34 S CB 0.874 64.083 63.200 0.015 0.000 0.987 34 S HN 0.506 nan 8.310 nan 0.000 0.474 35 I N -1.234 119.382 120.570 0.077 0.000 3.804 35 I HA 0.385 4.555 4.170 -0.000 0.000 0.349 35 I C -1.237 174.912 176.117 0.053 0.000 1.277 35 I CA -0.298 61.040 61.300 0.064 0.000 1.018 35 I CB -0.255 37.784 38.000 0.065 0.000 2.218 35 I HN 0.308 nan 8.210 nan 0.000 0.750 36 I N 3.055 123.660 120.570 0.059 0.000 2.404 36 I HA 0.589 4.759 4.170 -0.000 0.000 0.293 36 I C 0.387 176.546 176.117 0.070 0.000 0.992 36 I CA -0.864 60.472 61.300 0.061 0.000 1.149 36 I CB 1.904 39.949 38.000 0.076 0.000 1.315 36 I HN 0.122 nan 8.210 nan 0.000 0.446 37 V N 2.558 122.507 119.914 0.057 0.000 3.204 37 V HA 0.685 4.805 4.120 -0.000 0.000 0.316 37 V C 0.776 176.938 176.094 0.113 0.000 1.160 37 V CA -0.740 61.590 62.300 0.050 0.000 1.044 37 V CB 1.625 33.422 31.823 -0.042 0.000 1.136 37 V HN 0.852 nan 8.190 nan 0.000 0.455 38 R N -1.548 119.064 120.500 0.187 0.000 3.884 38 R HA -0.164 4.175 4.340 -0.000 0.000 0.464 38 R C 0.091 176.523 176.300 0.220 0.000 0.963 38 R CA 1.576 57.802 56.100 0.210 0.000 1.408 38 R CB -1.443 28.909 30.300 0.087 0.000 2.054 38 R HN 0.955 nan 8.270 nan 0.000 0.522 39 Q N 1.259 121.199 119.800 0.234 0.000 2.337 39 Q HA 0.310 4.650 4.340 -0.000 0.000 0.255 39 Q C 0.291 176.213 176.000 -0.130 0.000 0.997 39 Q CA 0.084 55.934 55.803 0.078 0.000 0.925 39 Q CB 0.892 29.720 28.738 0.150 0.000 1.212 39 Q HN 0.212 nan 8.270 nan 0.000 0.436 40 R N 1.178 121.566 120.500 -0.186 0.000 2.563 40 R HA 0.257 4.597 4.340 -0.000 0.000 0.443 40 R C 0.347 176.504 176.300 -0.237 0.000 0.956 40 R CA -0.077 55.863 56.100 -0.266 0.000 1.141 40 R CB 1.270 31.360 30.300 -0.350 0.000 1.553 40 R HN 0.832 nan 8.270 nan 0.000 0.577 41 G N -0.226 108.428 108.800 -0.244 0.000 4.495 41 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.223 41 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.223 41 G C 0.519 175.268 174.900 -0.252 0.000 0.843 41 G CA -0.388 44.456 45.100 -0.427 0.000 1.235 41 G HN 0.097 nan 8.290 nan 0.000 0.745 42 T N 0.183 114.658 114.554 -0.132 0.000 3.035 42 T HA 0.209 4.559 4.350 -0.000 0.000 0.268 42 T C 0.874 175.512 174.700 -0.102 0.000 1.109 42 T CA 1.048 63.107 62.100 -0.069 0.000 1.119 42 T CB 0.332 69.200 68.868 0.001 0.000 0.900 42 T HN 0.244 nan 8.240 nan 0.000 0.503 43 K N -0.556 119.710 120.400 -0.224 0.000 2.533 43 K HA 0.494 4.814 4.320 -0.000 0.000 0.284 43 K C -1.531 174.515 176.600 -0.923 0.000 1.025 43 K CA -0.942 55.108 56.287 -0.396 0.000 0.900 43 K CB 1.278 33.617 32.500 -0.269 0.000 1.519 43 K HN -0.011 nan 8.250 nan 0.000 0.432 44 F N 0.867 120.462 119.950 -0.591 0.000 2.375 44 F HA 0.444 4.971 4.527 0.000 0.000 0.317 44 F C 0.778 176.195 175.800 -0.637 0.000 1.124 44 F CA 0.121 57.787 58.000 -0.557 0.000 1.050 44 F CB 0.795 39.466 39.000 -0.549 0.000 1.314 44 F HN 0.259 nan 8.300 nan 0.000 0.511 45 H N -0.381 118.975 119.070 0.478 0.000 3.046 45 H HA 0.762 5.318 4.556 -0.000 0.000 0.361 45 H C -1.171 174.392 175.328 0.391 0.000 1.235 45 H CA -1.091 55.170 56.048 0.355 0.000 1.146 45 H CB 1.494 31.352 29.762 0.161 0.000 1.859 45 H HN 0.703 nan 8.280 nan 0.000 0.548 46 A N -0.555 122.456 122.820 0.319 0.000 2.610 46 A HA 0.635 4.955 4.320 -0.000 0.000 0.291 46 A C 0.347 177.949 177.584 0.030 0.000 1.086 46 A CA -0.167 51.920 52.037 0.082 0.000 0.677 46 A CB 1.343 20.254 19.000 -0.149 0.000 1.278 46 A HN 1.233 nan 8.150 nan 0.000 0.414 47 G N -1.008 107.772 108.800 -0.033 0.000 2.151 47 G HA2 0.432 4.392 3.960 -0.000 0.000 0.140 47 G HA3 0.432 4.392 3.960 -0.000 0.000 0.140 47 G C 0.873 175.747 174.900 -0.044 0.000 1.020 47 G CA 0.965 46.031 45.100 -0.056 0.000 0.688 47 G HN 2.688 nan 8.290 nan 0.000 0.500 48 A N -1.082 121.724 122.820 -0.023 0.000 2.578 48 A HA 0.148 4.468 4.320 -0.000 0.000 0.298 48 A C 0.346 177.923 177.584 -0.011 0.000 1.472 48 A CA 1.964 53.992 52.037 -0.016 0.000 0.734 48 A CB -1.887 17.098 19.000 -0.024 0.000 1.091 48 A HN 2.600 nan 8.150 nan 0.000 0.426 49 N N -2.066 116.633 118.700 -0.003 0.000 2.369 49 N HA 0.625 5.365 4.740 -0.000 0.000 0.287 49 N C -0.409 175.113 175.510 0.019 0.000 1.067 49 N CA -0.492 52.559 53.050 0.002 0.000 0.888 49 N CB 2.281 40.749 38.487 -0.032 0.000 1.616 49 N HN 1.111 nan 8.380 nan 0.000 0.482 50 V N -1.764 118.177 119.914 0.045 0.000 3.293 50 V HA 0.561 4.681 4.120 -0.000 0.000 0.381 50 V C 0.869 177.001 176.094 0.064 0.000 1.465 50 V CA 0.153 62.477 62.300 0.040 0.000 1.331 50 V CB 0.322 32.159 31.823 0.023 0.000 1.160 50 V HN 0.795 nan 8.190 nan 0.000 0.565 51 G N 1.039 109.931 108.800 0.154 0.000 2.920 51 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.208 51 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.208 51 G C 0.915 175.910 174.900 0.158 0.000 1.159 51 G CA 0.572 45.803 45.100 0.218 0.000 0.784 51 G HN 1.075 nan 8.290 nan 0.000 0.535 52 C N -0.082 119.310 119.300 0.154 0.000 2.696 52 C HA 0.355 4.815 4.460 -0.000 0.000 0.388 52 C C 1.744 176.762 174.990 0.047 0.000 1.286 52 C CA -0.994 58.086 59.018 0.103 0.000 1.674 52 C CB -0.608 27.156 27.740 0.041 0.000 2.596 52 C HN 0.385 nan 8.230 nan 0.000 0.613 53 G N 1.705 110.542 108.800 0.061 0.000 2.481 53 G HA2 0.503 4.463 3.960 -0.000 0.000 0.251 53 G HA3 0.503 4.463 3.960 -0.000 0.000 0.251 53 G C 0.705 175.619 174.900 0.024 0.000 1.492 53 G CA 0.134 45.247 45.100 0.023 0.000 1.060 53 G HN 1.144 nan 8.290 nan 0.000 0.553 54 R N -2.696 117.794 120.500 -0.018 0.000 2.599 54 R HA 0.197 4.537 4.340 -0.000 0.000 0.248 54 R C 0.874 177.048 176.300 -0.209 0.000 0.970 54 R CA 0.804 56.897 56.100 -0.012 0.000 1.188 54 R CB -0.142 30.142 30.300 -0.026 0.000 1.736 54 R HN 0.389 nan 8.270 nan 0.000 0.504 55 D N 0.276 120.480 120.400 -0.327 0.000 2.305 55 D HA 0.002 4.642 4.640 -0.000 0.000 0.206 55 D C 0.036 175.776 176.300 -0.935 0.000 0.974 55 D CA 0.641 54.317 54.000 -0.541 0.000 0.871 55 D CB 0.016 40.673 40.800 -0.238 0.000 0.947 55 D HN 0.365 nan 8.370 nan 0.000 0.516 56 H N -2.458 116.604 119.070 -0.013 0.000 3.294 56 H HA -0.092 4.464 4.556 -0.000 0.000 0.185 56 H C -0.503 174.811 175.328 -0.024 0.000 0.984 56 H CA 0.270 56.301 56.048 -0.028 0.000 1.164 56 H CB -2.535 27.207 29.762 -0.033 0.000 1.073 56 H HN 0.079 nan 8.280 nan 0.000 0.352 57 T N 2.846 117.408 114.554 0.013 0.000 2.934 57 T HA 0.178 4.528 4.350 -0.000 0.000 0.306 57 T C 0.859 175.591 174.700 0.055 0.000 1.042 57 T CA -0.053 62.066 62.100 0.031 0.000 1.145 57 T CB 0.829 69.710 68.868 0.022 0.000 0.982 57 T HN 0.120 nan 8.240 nan 0.000 0.544 58 L N 5.283 126.536 121.223 0.050 0.000 2.272 58 L HA 0.379 4.719 4.340 -0.000 0.000 0.284 58 L C 0.315 177.222 176.870 0.060 0.000 1.045 58 L CA -0.501 54.359 54.840 0.034 0.000 0.842 58 L CB -0.047 42.000 42.059 -0.019 0.000 1.224 58 L HN 0.684 nan 8.230 nan 0.000 0.430 59 F N 5.716 125.644 119.950 -0.036 0.000 2.179 59 F HA 0.485 5.012 4.527 -0.000 0.000 0.292 59 F C 1.249 177.016 175.800 -0.055 0.000 1.089 59 F CA 0.637 58.618 58.000 -0.031 0.000 1.295 59 F CB -0.023 38.964 39.000 -0.021 0.000 1.041 59 F HN 0.742 nan 8.300 nan 0.000 0.487 60 A N 0.968 123.879 122.820 0.151 0.000 2.434 60 A HA -0.238 4.082 4.320 -0.000 0.000 0.686 60 A C 0.899 178.526 177.584 0.071 0.000 0.138 60 A CA 0.607 52.657 52.037 0.022 0.000 0.027 60 A CB -1.571 17.332 19.000 -0.162 0.000 3.972 60 A HN 0.585 nan 8.150 nan 0.000 0.548 61 K N 0.993 121.476 120.400 0.138 0.000 2.031 61 K HA 0.178 4.498 4.320 -0.000 0.000 0.205 61 K C 1.373 177.975 176.600 0.003 0.000 1.049 61 K CA 1.504 57.874 56.287 0.139 0.000 0.939 61 K CB -0.090 32.472 32.500 0.103 0.000 0.717 61 K HN 1.240 nan 8.250 nan 0.000 0.438 62 A N 1.956 124.754 122.820 -0.037 0.000 2.272 62 A HA 0.302 4.622 4.320 -0.000 0.000 0.275 62 A C -0.767 176.739 177.584 -0.130 0.000 1.096 62 A CA -0.309 51.688 52.037 -0.068 0.000 0.822 62 A CB 0.332 19.296 19.000 -0.060 0.000 1.088 62 A HN 0.390 nan 8.150 nan 0.000 0.495 63 D N -2.672 117.658 120.400 -0.115 0.000 2.648 63 D HA 0.615 5.255 4.640 -0.000 0.000 0.244 63 D C -0.489 175.771 176.300 -0.066 0.000 1.244 63 D CA 0.193 54.114 54.000 -0.132 0.000 0.772 63 D CB 0.784 41.521 40.800 -0.105 0.000 1.379 63 D HN 1.689 nan 8.370 nan 0.000 0.428 64 G N 0.134 108.928 108.800 -0.010 0.000 2.402 64 G HA2 0.420 4.380 3.960 -0.000 0.000 0.666 64 G HA3 0.420 4.380 3.960 -0.000 0.000 0.666 64 G C -0.900 174.052 174.900 0.087 0.000 1.402 64 G CA -0.732 44.397 45.100 0.047 0.000 0.920 64 G HN 0.744 nan 8.290 nan 0.000 0.651 65 K N -1.249 119.226 120.400 0.126 0.000 2.604 65 K HA 0.323 4.643 4.320 -0.000 0.000 0.277 65 K C 0.558 177.177 176.600 0.031 0.000 0.966 65 K CA 0.615 56.978 56.287 0.128 0.000 0.991 65 K CB 0.094 32.628 32.500 0.057 0.000 0.865 65 K HN 1.965 nan 8.250 nan 0.000 0.511 66 V N -2.547 117.366 119.914 -0.003 0.000 2.888 66 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 66 V C -0.384 175.532 176.094 -0.296 0.000 1.114 66 V CA -0.937 61.173 62.300 -0.316 0.000 0.940 66 V CB 2.305 33.789 31.823 -0.566 0.000 1.021 66 V HN 0.767 nan 8.190 nan 0.000 0.426 67 K N 1.974 122.129 120.400 -0.408 0.000 2.588 67 K HA 0.399 4.719 4.320 -0.000 0.000 0.216 67 K C -0.635 176.055 176.600 0.151 0.000 1.382 67 K CA -0.153 56.137 56.287 0.006 0.000 1.008 67 K CB 0.567 33.083 32.500 0.027 0.000 1.138 67 K HN 0.844 nan 8.250 nan 0.000 0.619 68 F N 1.603 121.605 119.950 0.085 0.000 2.130 68 F HA -0.226 4.301 4.527 0.000 0.000 0.464 68 F C -0.337 175.524 175.800 0.102 0.000 1.225 68 F CA 0.323 58.383 58.000 0.101 0.000 1.505 68 F CB -1.350 37.707 39.000 0.094 0.000 2.379 68 F HN -0.022 nan 8.300 nan 0.000 0.732 69 E N 1.248 121.588 120.200 0.233 0.000 2.308 69 E HA 0.727 5.077 4.350 -0.000 0.000 0.275 69 E C -1.135 175.634 176.600 0.283 0.000 0.890 69 E CA -1.055 55.452 56.400 0.179 0.000 0.754 69 E CB 3.103 32.843 29.700 0.066 0.000 1.207 69 E HN 0.386 nan 8.360 nan 0.000 0.426 70 V N 2.795 122.863 119.914 0.257 0.000 2.973 70 V HA 0.537 4.657 4.120 -0.000 0.000 0.314 70 V C -0.325 175.892 176.094 0.205 0.000 1.066 70 V CA 0.016 62.520 62.300 0.341 0.000 1.021 70 V CB 1.155 33.093 31.823 0.192 0.000 1.076 70 V HN 0.867 nan 8.190 nan 0.000 0.462 71 K N 2.317 122.856 120.400 0.230 0.000 2.343 71 K HA 0.269 4.589 4.320 -0.000 0.000 0.168 71 K C 0.338 176.992 176.600 0.090 0.000 1.857 71 K CA 0.174 56.506 56.287 0.076 0.000 1.014 71 K CB -0.041 32.417 32.500 -0.070 0.000 1.735 71 K HN 0.794 nan 8.250 nan 0.000 0.527 72 G N 2.046 110.965 108.800 0.198 0.000 2.857 72 G HA2 0.573 4.533 3.960 -0.000 0.000 0.217 72 G HA3 0.573 4.533 3.960 -0.000 0.000 0.217 72 G C -2.466 172.470 174.900 0.061 0.000 1.357 72 G CA -1.159 44.018 45.100 0.128 0.000 1.033 72 G HN -0.097 nan 8.290 nan 0.000 0.571 73 P HA 0.072 nan 4.420 nan 0.000 0.269 73 P C -0.318 176.968 177.300 -0.022 0.000 1.200 73 P CA 0.232 63.321 63.100 -0.018 0.000 0.779 73 P CB 0.329 32.000 31.700 -0.050 0.000 0.841 74 K N 2.250 122.638 120.400 -0.020 0.000 2.484 74 K HA 0.001 4.321 4.320 -0.000 0.000 0.280 74 K C -0.146 176.426 176.600 -0.047 0.000 1.013 74 K CA 0.511 56.785 56.287 -0.021 0.000 1.029 74 K CB -0.488 32.003 32.500 -0.015 0.000 0.902 74 K HN 0.485 nan 8.250 nan 0.000 0.481 75 N N 1.272 119.942 118.700 -0.050 0.000 3.053 75 N HA -0.122 4.618 4.740 -0.000 0.000 0.252 75 N C -0.984 174.437 175.510 -0.148 0.000 1.092 75 N CA 0.322 53.327 53.050 -0.075 0.000 0.668 75 N CB -0.715 37.731 38.487 -0.068 0.000 1.009 75 N HN 0.663 nan 8.380 nan 0.000 0.572 76 R N 0.194 120.605 120.500 -0.147 0.000 2.826 76 R HA 0.590 4.930 4.340 -0.000 0.000 0.269 76 R C -0.806 175.427 176.300 -0.111 0.000 1.031 76 R CA -0.759 55.169 56.100 -0.287 0.000 0.900 76 R CB 0.912 30.788 30.300 -0.708 0.000 1.318 76 R HN 0.144 nan 8.270 nan 0.000 0.447 77 K N 0.261 120.608 120.400 -0.087 0.000 2.434 77 K HA 0.114 4.434 4.320 -0.000 0.000 0.170 77 K C -0.644 176.167 176.600 0.353 0.000 1.738 77 K CA 0.180 56.579 56.287 0.187 0.000 1.027 77 K CB 0.100 32.688 32.500 0.146 0.000 1.595 77 K HN 0.430 nan 8.250 nan 0.000 0.546 78 F N 0.451 120.470 119.950 0.115 0.000 2.697 78 F HA -0.478 4.049 4.527 -0.000 0.000 0.250 78 F C 1.468 177.353 175.800 0.142 0.000 1.066 78 F CA 2.175 60.247 58.000 0.120 0.000 1.366 78 F CB -1.089 37.973 39.000 0.105 0.000 2.184 78 F HN 0.146 nan 8.300 nan 0.000 0.407 79 I N -5.195 115.631 120.570 0.428 0.000 4.866 79 I HA 0.381 4.551 4.170 -0.000 0.000 0.325 79 I C 0.164 176.340 176.117 0.098 0.000 1.240 79 I CA 0.356 61.886 61.300 0.384 0.000 1.355 79 I CB 0.691 38.933 38.000 0.404 0.000 1.395 79 I HN 0.563 nan 8.210 nan 0.000 0.479 80 S N 3.066 118.802 115.700 0.059 0.000 3.590 80 S HA -0.061 4.409 4.470 -0.000 0.000 0.527 80 S C -0.131 174.351 174.600 -0.196 0.000 0.745 80 S CA 0.239 58.391 58.200 -0.079 0.000 1.392 80 S CB -2.140 61.023 63.200 -0.062 0.000 0.906 80 S HN 0.479 nan 8.310 nan 0.000 0.760 81 I N 1.718 122.197 120.570 -0.151 0.000 2.474 81 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 81 I C 0.593 176.634 176.117 -0.127 0.000 1.048 81 I CA -0.171 61.026 61.300 -0.171 0.000 1.383 81 I CB 0.791 38.695 38.000 -0.159 0.000 1.412 81 I HN 0.360 nan 8.210 nan 0.000 0.531 82 E N 4.497 124.632 120.200 -0.109 0.000 2.158 82 E HA 0.513 4.863 4.350 -0.000 0.000 0.271 82 E C -0.406 176.161 176.600 -0.055 0.000 0.911 82 E CA -0.626 55.730 56.400 -0.075 0.000 0.767 82 E CB 1.734 31.397 29.700 -0.062 0.000 1.120 82 E HN 0.665 nan 8.360 nan 0.000 0.405 83 A N 2.865 125.656 122.820 -0.048 0.000 2.520 83 A HA 0.128 4.448 4.320 -0.000 0.000 0.245 83 A C 0.554 178.125 177.584 -0.023 0.000 1.072 83 A CA -0.175 51.839 52.037 -0.037 0.000 0.761 83 A CB 0.079 19.060 19.000 -0.032 0.000 1.004 83 A HN 0.643 nan 8.150 nan 0.000 0.499 84 E N 0.000 120.191 120.200 -0.015 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 84 E CB 0.000 29.704 29.700 0.007 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440