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 1o82_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKEFGIPAA VAGTVLNVVE AGGWVTTIVS ILTAVGSGGL SLLAAAGRES DATA SEQUENCE IKAYLKKEIK KKGKRAVIAW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.351 176.300 0.084 0.000 0.000 1 M CA 0.000 55.357 55.300 0.095 0.000 0.000 1 M CB 0.000 32.659 32.600 0.099 0.000 0.000 2 A N 1.001 123.868 122.820 0.079 0.000 1.854 2 A HA -0.073 4.247 4.320 0.001 0.000 0.214 2 A C 1.840 179.427 177.584 0.005 0.000 1.192 2 A CA 2.192 54.256 52.037 0.045 0.000 0.611 2 A CB -0.414 18.616 19.000 0.050 0.000 0.832 2 A HN 0.402 nan 8.150 nan 0.000 0.442 3 K N -0.835 119.565 120.400 0.000 0.000 2.103 3 K HA -0.092 4.229 4.320 0.001 0.000 0.204 3 K C 1.352 177.867 176.600 -0.143 0.000 1.052 3 K CA 1.462 57.725 56.287 -0.040 0.000 0.945 3 K CB 0.061 32.564 32.500 0.005 0.000 0.722 3 K HN 0.295 nan 8.250 nan 0.000 0.443 4 E N -0.984 119.052 120.200 -0.273 0.000 2.452 4 E HA 0.031 4.381 4.350 0.001 0.000 0.197 4 E C 0.516 176.565 176.600 -0.919 0.000 1.022 4 E CA 0.476 56.514 56.400 -0.603 0.000 0.890 4 E CB 0.413 29.592 29.700 -0.869 0.000 0.918 4 E HN 0.317 nan 8.360 nan 0.000 0.496 5 F N -0.831 118.954 119.950 -0.276 0.000 2.856 5 F HA 0.308 4.835 4.527 0.000 0.000 0.338 5 F C 1.349 177.073 175.800 -0.126 0.000 1.100 5 F CA 0.175 58.049 58.000 -0.211 0.000 1.150 5 F CB 0.966 39.809 39.000 -0.261 0.000 1.101 5 F HN 0.024 nan 8.300 nan 0.000 0.548 6 G N 2.022 110.831 108.800 0.015 0.000 2.198 6 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 6 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 6 G C 0.067 174.985 174.900 0.031 0.000 1.025 6 G CA 0.057 45.163 45.100 0.010 0.000 0.769 6 G HN 0.347 nan 8.290 nan 0.000 0.507 7 I N 1.664 122.263 120.570 0.048 0.000 2.325 7 I HA 0.274 4.444 4.170 0.001 0.000 0.291 7 I C -1.663 174.472 176.117 0.030 0.000 1.019 7 I CA -2.383 58.937 61.300 0.034 0.000 1.302 7 I CB 1.227 39.242 38.000 0.025 0.000 1.401 7 I HN -0.113 nan 8.210 nan 0.000 0.485 8 P HA 0.036 nan 4.420 nan 0.000 0.269 8 P C 0.488 177.804 177.300 0.025 0.000 1.209 8 P CA -0.157 62.956 63.100 0.021 0.000 0.776 8 P CB 0.869 32.578 31.700 0.015 0.000 0.876 9 A N 3.151 125.987 122.820 0.027 0.000 1.948 9 A HA -0.219 4.102 4.320 0.001 0.000 0.220 9 A C 2.153 179.751 177.584 0.024 0.000 1.177 9 A CA 2.391 54.446 52.037 0.030 0.000 0.636 9 A CB -1.632 17.384 19.000 0.028 0.000 0.815 9 A HN 0.575 nan 8.150 nan 0.000 0.449 10 A N -0.835 121.996 122.820 0.018 0.000 1.902 10 A HA 0.036 4.356 4.320 0.001 0.000 0.217 10 A C 2.232 179.824 177.584 0.014 0.000 1.181 10 A CA 1.781 53.827 52.037 0.014 0.000 0.623 10 A CB -0.787 18.219 19.000 0.010 0.000 0.818 10 A HN 0.403 nan 8.150 nan 0.000 0.443 11 V N -0.318 119.605 119.914 0.015 0.000 2.379 11 V HA -0.159 3.961 4.120 0.001 0.000 0.245 11 V C 3.038 179.142 176.094 0.017 0.000 1.044 11 V CA 1.699 64.007 62.300 0.013 0.000 1.036 11 V CB -1.155 30.675 31.823 0.012 0.000 0.664 11 V HN 0.596 nan 8.190 nan 0.000 0.453 12 A N 0.725 123.560 122.820 0.024 0.000 1.877 12 A HA -0.115 4.205 4.320 0.001 0.000 0.216 12 A C 2.413 180.018 177.584 0.035 0.000 1.186 12 A CA 2.038 54.096 52.037 0.035 0.000 0.620 12 A CB -1.265 17.766 19.000 0.052 0.000 0.822 12 A HN 0.523 nan 8.150 nan 0.000 0.443 13 G N -1.288 107.530 108.800 0.030 0.000 2.422 13 G HA2 -0.128 3.833 3.960 0.001 0.000 0.218 13 G HA3 -0.128 3.833 3.960 0.001 0.000 0.218 13 G C 1.551 176.460 174.900 0.016 0.000 1.146 13 G CA 1.627 46.742 45.100 0.025 0.000 0.769 13 G HN 0.436 nan 8.290 nan 0.000 0.547 14 T N 0.856 115.417 114.554 0.013 0.000 2.708 14 T HA -0.120 4.230 4.350 0.001 0.000 0.266 14 T C 2.541 177.246 174.700 0.008 0.000 1.037 14 T CA 1.276 63.380 62.100 0.006 0.000 1.146 14 T CB -0.298 68.573 68.868 0.005 0.000 0.865 14 T HN 0.059 nan 8.240 nan 0.000 0.435 15 V N 1.585 121.508 119.914 0.015 0.000 2.343 15 V HA -0.102 4.018 4.120 0.001 0.000 0.247 15 V C 2.464 178.571 176.094 0.022 0.000 1.051 15 V CA 1.461 63.773 62.300 0.019 0.000 1.036 15 V CB -0.640 31.197 31.823 0.023 0.000 0.654 15 V HN 0.457 nan 8.190 nan 0.000 0.451 16 L N -0.035 121.203 121.223 0.026 0.000 2.201 16 L HA -0.104 4.236 4.340 0.001 0.000 0.212 16 L C 2.360 179.236 176.870 0.011 0.000 1.105 16 L CA 1.043 55.897 54.840 0.023 0.000 0.775 16 L CB -0.725 41.351 42.059 0.029 0.000 0.913 16 L HN 0.377 nan 8.230 nan 0.000 0.440 17 N N -0.019 118.685 118.700 0.006 0.000 2.188 17 N HA -0.123 4.618 4.740 0.001 0.000 0.184 17 N C 1.914 177.418 175.510 -0.011 0.000 1.018 17 N CA 1.028 54.075 53.050 -0.004 0.000 0.858 17 N CB -0.267 38.216 38.487 -0.007 0.000 0.989 17 N HN 0.087 nan 8.380 nan 0.000 0.426 18 V N 0.606 120.515 119.914 -0.009 0.000 2.358 18 V HA -0.150 3.970 4.120 0.001 0.000 0.246 18 V C 2.407 178.498 176.094 -0.005 0.000 1.047 18 V CA 1.028 63.318 62.300 -0.017 0.000 1.035 18 V CB -0.460 31.357 31.823 -0.009 0.000 0.658 18 V HN 0.047 nan 8.190 nan 0.000 0.452 19 V N -0.017 119.903 119.914 0.010 0.000 2.287 19 V HA -0.300 3.820 4.120 0.001 0.000 0.248 19 V C 2.418 178.516 176.094 0.007 0.000 1.053 19 V CA 2.274 64.585 62.300 0.018 0.000 1.027 19 V CB -0.652 31.185 31.823 0.023 0.000 0.646 19 V HN 0.615 nan 8.190 nan 0.000 0.447 20 E N 0.017 120.217 120.200 -0.001 0.000 2.204 20 E HA -0.109 4.241 4.350 0.001 0.000 0.194 20 E C 2.071 178.664 176.600 -0.011 0.000 0.989 20 E CA 1.096 57.492 56.400 -0.006 0.000 0.824 20 E CB -0.242 29.453 29.700 -0.008 0.000 0.756 20 E HN 0.597 nan 8.360 nan 0.000 0.477 21 A N 0.348 123.157 122.820 -0.018 0.000 2.238 21 A HA 0.216 4.537 4.320 0.001 0.000 0.208 21 A C 1.610 179.174 177.584 -0.033 0.000 1.177 21 A CA 0.749 52.767 52.037 -0.031 0.000 0.804 21 A CB -0.316 18.656 19.000 -0.048 0.000 0.823 21 A HN 0.303 nan 8.150 nan 0.000 0.482 22 G N -1.221 107.570 108.800 -0.014 0.000 2.176 22 G HA2 -0.032 3.928 3.960 0.001 0.000 0.252 22 G HA3 -0.032 3.928 3.960 0.001 0.000 0.252 22 G C 0.723 175.617 174.900 -0.009 0.000 1.024 22 G CA 0.429 45.532 45.100 0.005 0.000 0.755 22 G HN 1.305 nan 8.290 nan 0.000 0.507 23 G N -1.489 107.287 108.800 -0.040 0.000 2.683 23 G HA2 0.369 4.329 3.960 0.001 0.000 0.260 23 G HA3 0.369 4.329 3.960 0.001 0.000 0.260 23 G C 0.342 175.281 174.900 0.065 0.000 1.238 23 G CA -0.374 44.664 45.100 -0.105 0.000 0.934 23 G HN 0.299 nan 8.290 nan 0.000 0.534 24 W N -0.319 120.984 121.300 0.006 0.000 2.261 24 W HA 0.313 4.973 4.660 0.000 0.000 0.323 24 W C 1.338 177.861 176.519 0.007 0.000 1.243 24 W CA -1.230 56.119 57.345 0.006 0.000 1.210 24 W CB 0.594 30.056 29.460 0.004 0.000 1.149 24 W HN 0.180 nan 8.180 nan 0.000 0.562 25 V N 2.469 122.525 119.914 0.236 0.000 2.380 25 V HA -0.360 3.760 4.120 0.001 0.000 0.251 25 V C 2.314 178.479 176.094 0.119 0.000 1.063 25 V CA 3.053 65.430 62.300 0.128 0.000 1.055 25 V CB -1.252 30.613 31.823 0.071 0.000 0.657 25 V HN 0.787 nan 8.190 nan 0.000 0.455 26 T N -3.159 111.480 114.554 0.142 0.000 2.788 26 T HA -0.234 4.116 4.350 0.001 0.000 0.268 26 T C 1.781 176.558 174.700 0.129 0.000 1.044 26 T CA 2.033 64.200 62.100 0.112 0.000 1.139 26 T CB -0.776 68.152 68.868 0.099 0.000 0.867 26 T HN 0.468 nan 8.240 nan 0.000 0.454 27 T N 2.158 116.821 114.554 0.181 0.000 2.746 27 T HA 0.094 4.444 4.350 0.001 0.000 0.267 27 T C 1.939 176.683 174.700 0.073 0.000 1.039 27 T CA 1.331 63.502 62.100 0.118 0.000 1.142 27 T CB -0.469 68.458 68.868 0.098 0.000 0.866 27 T HN 0.411 nan 8.240 nan 0.000 0.444 28 I N 0.733 121.348 120.570 0.076 0.000 2.179 28 I HA -0.149 4.021 4.170 0.001 0.000 0.242 28 I C 2.478 178.618 176.117 0.038 0.000 1.088 28 I CA 0.902 62.233 61.300 0.051 0.000 1.357 28 I CB -0.494 37.540 38.000 0.058 0.000 1.051 28 I HN 0.074 nan 8.210 nan 0.000 0.409 29 V N 0.181 120.119 119.914 0.041 0.000 2.343 29 V HA -0.283 3.838 4.120 0.001 0.000 0.247 29 V C 2.545 178.652 176.094 0.022 0.000 1.051 29 V CA 2.196 64.510 62.300 0.024 0.000 1.036 29 V CB -0.565 31.272 31.823 0.023 0.000 0.654 29 V HN 0.382 nan 8.190 nan 0.000 0.451 30 S N -0.146 115.574 115.700 0.033 0.000 2.356 30 S HA -0.114 4.356 4.470 0.001 0.000 0.223 30 S C 1.868 176.480 174.600 0.020 0.000 1.032 30 S CA 1.695 59.912 58.200 0.028 0.000 1.005 30 S CB -0.323 62.900 63.200 0.038 0.000 0.867 30 S HN 0.511 nan 8.310 nan 0.000 0.449 31 I N 1.346 121.929 120.570 0.021 0.000 2.179 31 I HA -0.188 3.983 4.170 0.001 0.000 0.242 31 I C 2.072 178.193 176.117 0.007 0.000 1.088 31 I CA 1.139 62.447 61.300 0.014 0.000 1.357 31 I CB -0.400 37.608 38.000 0.015 0.000 1.051 31 I HN 0.222 nan 8.210 nan 0.000 0.409 32 L N 0.238 121.463 121.223 0.004 0.000 2.056 32 L HA -0.185 4.156 4.340 0.001 0.000 0.207 32 L C 2.831 179.697 176.870 -0.007 0.000 1.078 32 L CA 1.931 56.766 54.840 -0.009 0.000 0.749 32 L CB -1.048 40.999 42.059 -0.021 0.000 0.901 32 L HN 0.436 nan 8.230 nan 0.000 0.433 33 T N -2.641 111.912 114.554 -0.002 0.000 2.821 33 T HA -0.072 4.278 4.350 0.001 0.000 0.267 33 T C 1.934 176.635 174.700 0.002 0.000 1.046 33 T CA 0.841 62.940 62.100 -0.001 0.000 1.139 33 T CB -0.342 68.526 68.868 0.001 0.000 0.871 33 T HN 0.296 nan 8.240 nan 0.000 0.454 34 A N 0.727 123.550 122.820 0.005 0.000 2.015 34 A HA 0.153 4.473 4.320 0.001 0.000 0.219 34 A C 2.491 180.078 177.584 0.005 0.000 1.163 34 A CA 1.097 53.137 52.037 0.006 0.000 0.646 34 A CB -0.982 18.023 19.000 0.008 0.000 0.806 34 A HN 0.401 nan 8.150 nan 0.000 0.448 35 V N -1.269 118.647 119.914 0.004 0.000 3.141 35 V HA 0.306 4.427 4.120 0.001 0.000 0.265 35 V C 1.358 177.455 176.094 0.006 0.000 1.126 35 V CA 1.644 63.947 62.300 0.005 0.000 1.141 35 V CB -0.917 30.908 31.823 0.004 0.000 0.743 35 V HN 1.242 nan 8.190 nan 0.000 0.492 36 G N -0.069 108.734 108.800 0.005 0.000 2.475 36 G HA2 -0.292 3.668 3.960 0.001 0.000 0.223 36 G HA3 -0.292 3.668 3.960 0.001 0.000 0.223 36 G C 0.896 175.801 174.900 0.009 0.000 1.201 36 G CA 0.577 45.680 45.100 0.006 0.000 0.962 36 G HN 1.078 nan 8.290 nan 0.000 0.586 37 S N 0.186 115.893 115.700 0.011 0.000 2.383 37 S HA 0.046 4.516 4.470 0.001 0.000 0.229 37 S C 2.546 177.166 174.600 0.035 0.000 1.030 37 S CA 2.366 60.576 58.200 0.017 0.000 1.002 37 S CB -0.930 62.277 63.200 0.011 0.000 0.829 37 S HN 2.177 nan 8.310 nan 0.000 0.467 38 G N 1.287 110.111 108.800 0.040 0.000 2.402 38 G HA2 0.140 4.100 3.960 0.001 0.000 0.216 38 G HA3 0.140 4.100 3.960 0.001 0.000 0.216 38 G C 1.441 176.372 174.900 0.052 0.000 1.162 38 G CA 0.581 45.729 45.100 0.079 0.000 0.777 38 G HN 0.665 nan 8.290 nan 0.000 0.539 39 G N 0.825 109.629 108.800 0.006 0.000 2.408 39 G HA2 -0.097 3.863 3.960 0.001 0.000 0.217 39 G HA3 -0.097 3.863 3.960 0.001 0.000 0.217 39 G C 1.805 176.683 174.900 -0.036 0.000 1.150 39 G CA 0.618 45.698 45.100 -0.033 0.000 0.776 39 G HN 0.410 nan 8.290 nan 0.000 0.542 40 L N 0.806 122.025 121.223 -0.007 0.000 2.046 40 L HA -0.104 4.237 4.340 0.001 0.000 0.208 40 L C 3.171 180.043 176.870 0.004 0.000 1.077 40 L CA 1.284 56.121 54.840 -0.006 0.000 0.747 40 L CB -0.435 41.626 42.059 0.004 0.000 0.896 40 L HN 0.169 nan 8.230 nan 0.000 0.432 41 S N -0.016 115.715 115.700 0.051 0.000 2.382 41 S HA -0.163 4.308 4.470 0.001 0.000 0.228 41 S C 1.826 176.489 174.600 0.106 0.000 1.027 41 S CA 1.168 59.446 58.200 0.130 0.000 0.991 41 S CB -0.277 63.062 63.200 0.231 0.000 0.823 41 S HN 0.243 nan 8.310 nan 0.000 0.469 42 L N 1.771 122.913 121.223 -0.136 0.000 2.056 42 L HA 0.079 4.419 4.340 0.001 0.000 0.207 42 L C 1.878 178.593 176.870 -0.258 0.000 1.078 42 L CA 1.504 56.028 54.840 -0.526 0.000 0.749 42 L CB -0.605 41.019 42.059 -0.725 0.000 0.901 42 L HN 0.262 nan 8.230 nan 0.000 0.433 43 L N -0.615 120.517 121.223 -0.152 0.000 2.083 43 L HA -0.188 4.153 4.340 0.001 0.000 0.209 43 L C 2.637 179.431 176.870 -0.126 0.000 1.083 43 L CA 1.142 55.909 54.840 -0.121 0.000 0.752 43 L CB -0.928 41.090 42.059 -0.067 0.000 0.899 43 L HN 0.376 nan 8.230 nan 0.000 0.433 44 A N -0.017 122.756 122.820 -0.079 0.000 1.898 44 A HA -0.101 4.220 4.320 0.001 0.000 0.216 44 A C 2.536 180.073 177.584 -0.079 0.000 1.181 44 A CA 1.473 53.479 52.037 -0.053 0.000 0.620 44 A CB -0.649 18.349 19.000 -0.003 0.000 0.819 44 A HN 0.373 nan 8.150 nan 0.000 0.442 45 A N -0.162 122.612 122.820 -0.075 0.000 2.019 45 A HA 0.179 4.499 4.320 0.001 0.000 0.219 45 A C 2.334 179.690 177.584 -0.380 0.000 1.164 45 A CA 1.808 53.802 52.037 -0.071 0.000 0.644 45 A CB -0.771 18.319 19.000 0.150 0.000 0.805 45 A HN 1.049 nan 8.150 nan 0.000 0.449 46 A N -1.403 121.028 122.820 -0.648 0.000 2.119 46 A HA 0.382 4.702 4.320 0.001 0.000 0.217 46 A C 1.992 179.376 177.584 -0.333 0.000 1.153 46 A CA 1.520 53.027 52.037 -0.884 0.000 0.692 46 A CB -1.149 17.448 19.000 -0.672 0.000 0.799 46 A HN 1.960 nan 8.150 nan 0.000 0.458 47 G N -0.498 108.186 108.800 -0.194 0.000 2.556 47 G HA2 -0.351 3.609 3.960 0.001 0.000 0.283 47 G HA3 -0.351 3.609 3.960 0.001 0.000 0.283 47 G C 0.886 175.746 174.900 -0.066 0.000 1.177 47 G CA 0.467 45.514 45.100 -0.089 0.000 0.978 47 G HN 0.433 nan 8.290 nan 0.000 0.554 48 R N 1.585 122.063 120.500 -0.035 0.000 2.297 48 R HA 0.153 4.493 4.340 0.001 0.000 0.197 48 R C 1.192 177.485 176.300 -0.011 0.000 0.943 48 R CA 0.511 56.598 56.100 -0.020 0.000 1.038 48 R CB 0.080 30.375 30.300 -0.008 0.000 0.957 48 R HN 0.658 nan 8.270 nan 0.000 0.484 49 E N 1.631 121.825 120.200 -0.009 0.000 2.373 49 E HA -0.004 4.346 4.350 0.001 0.000 0.267 49 E C -0.503 176.110 176.600 0.021 0.000 1.032 49 E CA -0.068 56.346 56.400 0.024 0.000 0.889 49 E CB 0.867 30.611 29.700 0.072 0.000 0.984 49 E HN -0.073 nan 8.360 nan 0.000 0.425 50 S N 3.796 119.520 115.700 0.040 0.000 2.558 50 S HA -0.113 4.357 4.470 0.001 0.000 0.293 50 S C 1.161 175.806 174.600 0.075 0.000 1.292 50 S CA -0.367 57.860 58.200 0.044 0.000 1.063 50 S CB 0.417 63.647 63.200 0.049 0.000 0.831 50 S HN 0.620 nan 8.310 nan 0.000 0.499 51 I N 4.760 125.366 120.570 0.059 0.000 2.493 51 I HA -0.030 4.141 4.170 0.001 0.000 0.254 51 I C 2.128 178.327 176.117 0.137 0.000 1.160 51 I CA 1.645 63.001 61.300 0.093 0.000 1.445 51 I CB -0.560 37.466 38.000 0.044 0.000 1.086 51 I HN 0.911 nan 8.210 nan 0.000 0.433 52 K N 0.688 121.147 120.400 0.099 0.000 2.025 52 K HA -0.120 4.201 4.320 0.001 0.000 0.207 52 K C 2.119 178.770 176.600 0.086 0.000 1.049 52 K CA 1.464 57.803 56.287 0.088 0.000 0.933 52 K CB -0.321 32.226 32.500 0.078 0.000 0.714 52 K HN 0.350 nan 8.250 nan 0.000 0.438 53 A N 0.240 123.115 122.820 0.092 0.000 1.930 53 A HA -0.171 4.149 4.320 0.001 0.000 0.217 53 A C 2.080 179.724 177.584 0.099 0.000 1.175 53 A CA 1.348 53.433 52.037 0.079 0.000 0.627 53 A CB -0.900 18.145 19.000 0.075 0.000 0.815 53 A HN 0.604 nan 8.150 nan 0.000 0.443 54 Y N 0.565 120.874 120.300 0.015 0.000 2.145 54 Y HA -0.158 4.392 4.550 0.001 0.000 0.286 54 Y C 1.918 177.825 175.900 0.012 0.000 1.145 54 Y CA 1.956 60.067 58.100 0.018 0.000 1.148 54 Y CB -0.291 38.189 38.460 0.034 0.000 0.981 54 Y HN 0.209 nan 8.280 nan 0.000 0.507 55 L N -0.114 121.139 121.223 0.051 0.000 2.156 55 L HA -0.182 4.158 4.340 0.001 0.000 0.208 55 L C 2.466 179.284 176.870 -0.087 0.000 1.095 55 L CA 1.315 56.126 54.840 -0.048 0.000 0.770 55 L CB -0.506 41.593 42.059 0.066 0.000 0.914 55 L HN 0.118 nan 8.230 nan 0.000 0.439 56 K N 0.351 120.728 120.400 -0.039 0.000 2.063 56 K HA -0.247 4.074 4.320 0.001 0.000 0.208 56 K C 2.209 178.757 176.600 -0.088 0.000 1.048 56 K CA 1.528 57.788 56.287 -0.044 0.000 0.928 56 K CB -0.063 32.429 32.500 -0.012 0.000 0.713 56 K HN 0.138 nan 8.250 nan 0.000 0.442 57 K N 0.816 121.147 120.400 -0.115 0.000 2.148 57 K HA -0.132 4.188 4.320 0.001 0.000 0.204 57 K C 1.789 178.254 176.600 -0.226 0.000 1.050 57 K CA 1.110 57.311 56.287 -0.143 0.000 0.942 57 K CB 0.232 32.659 32.500 -0.122 0.000 0.724 57 K HN 0.082 nan 8.250 nan 0.000 0.446 58 E N 0.679 120.677 120.200 -0.338 0.000 2.106 58 E HA -0.176 4.175 4.350 0.001 0.000 0.192 58 E C 2.048 178.479 176.600 -0.282 0.000 0.984 58 E CA 1.023 57.169 56.400 -0.424 0.000 0.806 58 E CB -0.089 29.243 29.700 -0.613 0.000 0.750 58 E HN 0.417 nan 8.360 nan 0.000 0.458 59 I N 1.094 121.552 120.570 -0.186 0.000 2.226 59 I HA -0.266 3.904 4.170 0.001 0.000 0.245 59 I C 2.665 178.718 176.117 -0.106 0.000 1.100 59 I CA 1.109 62.338 61.300 -0.118 0.000 1.374 59 I CB -0.182 37.775 38.000 -0.072 0.000 1.057 59 I HN 0.028 nan 8.210 nan 0.000 0.413 60 K N 1.343 121.680 120.400 -0.105 0.000 2.057 60 K HA -0.181 4.139 4.320 0.001 0.000 0.206 60 K C 2.111 178.653 176.600 -0.097 0.000 1.050 60 K CA 1.372 57.609 56.287 -0.085 0.000 0.935 60 K CB 0.090 32.546 32.500 -0.073 0.000 0.715 60 K HN 0.180 nan 8.250 nan 0.000 0.439 61 K N 0.100 120.419 120.400 -0.134 0.000 2.062 61 K HA -0.088 4.232 4.320 0.001 0.000 0.205 61 K C 1.708 178.227 176.600 -0.135 0.000 1.051 61 K CA 1.409 57.613 56.287 -0.138 0.000 0.941 61 K CB 0.148 32.539 32.500 -0.183 0.000 0.719 61 K HN 0.111 nan 8.250 nan 0.000 0.440 62 K N -0.794 119.510 120.400 -0.160 0.000 2.425 62 K HA 0.141 4.461 4.320 0.001 0.000 0.201 62 K C 0.063 176.607 176.600 -0.094 0.000 1.128 62 K CA 0.287 56.489 56.287 -0.143 0.000 1.000 62 K CB 1.620 33.992 32.500 -0.213 0.000 0.961 62 K HN 0.237 nan 8.250 nan 0.000 0.555 63 G N 2.445 111.194 108.800 -0.086 0.000 2.721 63 G HA2 -0.231 3.730 3.960 0.001 0.000 0.686 63 G HA3 -0.231 3.730 3.960 0.001 0.000 0.686 63 G C 0.054 174.928 174.900 -0.044 0.000 1.236 63 G CA -0.164 44.903 45.100 -0.054 0.000 0.786 63 G HN 0.083 nan 8.290 nan 0.000 0.616 64 K N 0.944 121.327 120.400 -0.028 0.000 2.032 64 K HA -0.143 4.177 4.320 0.001 0.000 0.209 64 K C 2.561 179.168 176.600 0.011 0.000 1.048 64 K CA 1.739 58.020 56.287 -0.010 0.000 0.927 64 K CB -0.149 32.348 32.500 -0.005 0.000 0.712 64 K HN 0.556 nan 8.250 nan 0.000 0.441 65 R N 0.091 120.597 120.500 0.010 0.000 2.096 65 R HA -0.164 4.176 4.340 0.001 0.000 0.240 65 R C 2.117 178.442 176.300 0.042 0.000 1.139 65 R CA 1.641 57.756 56.100 0.024 0.000 0.952 65 R CB -0.331 29.979 30.300 0.016 0.000 0.854 65 R HN 0.309 nan 8.270 nan 0.000 0.436 66 A N -0.005 122.831 122.820 0.027 0.000 1.968 66 A HA -0.041 4.279 4.320 0.001 0.000 0.217 66 A C 2.208 179.848 177.584 0.093 0.000 1.169 66 A CA 1.216 53.279 52.037 0.044 0.000 0.638 66 A CB -0.215 18.783 19.000 -0.003 0.000 0.812 66 A HN 0.233 nan 8.150 nan 0.000 0.446 67 V N 0.294 120.243 119.914 0.058 0.000 2.358 67 V HA -0.258 3.863 4.120 0.001 0.000 0.246 67 V C 2.384 178.645 176.094 0.279 0.000 1.047 67 V CA 1.901 64.290 62.300 0.148 0.000 1.035 67 V CB -0.699 31.148 31.823 0.039 0.000 0.658 67 V HN 0.573 nan 8.190 nan 0.000 0.452 68 I N 0.618 121.285 120.570 0.162 0.000 2.163 68 I HA -0.269 3.902 4.170 0.001 0.000 0.243 68 I C 2.711 178.926 176.117 0.164 0.000 1.085 68 I CA 1.629 63.014 61.300 0.142 0.000 1.347 68 I CB -0.626 37.425 38.000 0.084 0.000 1.044 68 I HN 0.300 nan 8.210 nan 0.000 0.408 69 A N 0.245 123.160 122.820 0.159 0.000 1.908 69 A HA -0.229 4.092 4.320 0.001 0.000 0.218 69 A C 1.234 178.949 177.584 0.218 0.000 1.181 69 A CA 0.894 53.022 52.037 0.151 0.000 0.627 69 A CB -0.859 18.215 19.000 0.122 0.000 0.818 69 A HN 0.573 nan 8.150 nan 0.000 0.445 70 W N 0.000 121.344 121.300 0.073 0.000 2.388 70 W HA 0.000 4.661 4.660 0.001 0.000 0.303 70 W CA 0.000 57.415 57.345 0.117 0.000 1.226 70 W CB 0.000 29.527 29.460 0.111 0.000 1.126 70 W HN 0.000 nan 8.180 nan 0.000 0.535