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 2w5j_1_G DATA FIRST_RESID 2 DATA SEQUENCE NPLIAAASVI AAGLAVGLAS IGPGVGQGTA AGQAVEGIAR QPEAEGKIRG DATA SEQUENCE TLLLSLAFME ALTIYGLVVA LALLFANP 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 N HA 0.000 nan 4.740 nan 0.000 0.000 2 N C 0.000 175.506 175.510 -0.007 0.000 0.000 2 N CA 0.000 53.047 53.050 -0.006 0.000 0.000 2 N CB 0.000 38.484 38.487 -0.005 0.000 0.000 3 P HA 0.107 nan 4.420 nan 0.000 0.222 3 P C 2.014 179.309 177.300 -0.009 0.000 1.147 3 P CA 2.402 65.498 63.100 -0.008 0.000 0.790 3 P CB -0.691 31.006 31.700 -0.005 0.000 0.780 4 L N -0.747 120.472 121.223 -0.007 0.000 1.994 4 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 4 L C 2.681 179.545 176.870 -0.010 0.000 1.071 4 L CA 2.333 57.168 54.840 -0.008 0.000 0.745 4 L CB -2.220 39.836 42.059 -0.006 0.000 0.892 4 L HN -0.093 nan 8.230 nan 0.000 0.431 5 I N -0.041 120.523 120.570 -0.010 0.000 2.368 5 I HA 0.160 4.330 4.170 -0.001 0.000 0.238 5 I C 2.979 179.088 176.117 -0.014 0.000 1.076 5 I CA 1.317 62.610 61.300 -0.011 0.000 1.397 5 I CB -1.038 36.957 38.000 -0.009 0.000 1.141 5 I HN 0.231 nan 8.210 nan 0.000 0.430 6 A N 0.742 123.554 122.820 -0.014 0.000 2.032 6 A HA -0.158 4.161 4.320 -0.001 0.000 0.221 6 A C 2.380 179.950 177.584 -0.023 0.000 1.165 6 A CA 2.102 54.129 52.037 -0.017 0.000 0.645 6 A CB -1.104 17.888 19.000 -0.014 0.000 0.807 6 A HN 0.442 nan 8.150 nan 0.000 0.453 7 A N -0.087 122.720 122.820 -0.023 0.000 1.822 7 A HA 0.223 4.542 4.320 -0.001 0.000 0.214 7 A C 2.558 180.122 177.584 -0.034 0.000 1.245 7 A CA 2.120 54.138 52.037 -0.030 0.000 0.608 7 A CB -1.518 17.468 19.000 -0.024 0.000 0.896 7 A HN 1.283 nan 8.150 nan 0.000 0.457 8 A N -0.595 122.209 122.820 -0.026 0.000 1.954 8 A HA -0.270 4.049 4.320 -0.001 0.000 0.222 8 A C 2.486 180.054 177.584 -0.027 0.000 1.199 8 A CA 2.996 55.017 52.037 -0.025 0.000 0.657 8 A CB -1.345 17.644 19.000 -0.018 0.000 0.823 8 A HN 0.853 nan 8.150 nan 0.000 0.463 9 S N -0.402 115.283 115.700 -0.024 0.000 2.378 9 S HA -0.222 4.247 4.470 -0.001 0.000 0.221 9 S C 2.094 176.675 174.600 -0.031 0.000 1.037 9 S CA 3.180 61.367 58.200 -0.023 0.000 1.069 9 S CB -1.179 62.009 63.200 -0.020 0.000 1.006 9 S HN 1.294 nan 8.310 nan 0.000 0.423 10 V N 0.799 120.689 119.914 -0.039 0.000 2.370 10 V HA -0.143 3.976 4.120 -0.001 0.000 0.252 10 V C 2.287 178.343 176.094 -0.063 0.000 1.068 10 V CA 1.842 64.111 62.300 -0.052 0.000 1.061 10 V CB -1.077 30.706 31.823 -0.068 0.000 0.656 10 V HN 0.517 nan 8.190 nan 0.000 0.455 11 I N 1.237 121.769 120.570 -0.063 0.000 2.072 11 I HA -0.146 4.024 4.170 -0.001 0.000 0.235 11 I C 2.999 179.090 176.117 -0.042 0.000 1.058 11 I CA 2.071 63.333 61.300 -0.063 0.000 1.320 11 I CB -1.661 36.306 38.000 -0.055 0.000 1.047 11 I HN 0.420 nan 8.210 nan 0.000 0.397 12 A N 1.112 123.913 122.820 -0.031 0.000 1.863 12 A HA -0.307 4.012 4.320 -0.001 0.000 0.218 12 A C 2.531 180.103 177.584 -0.020 0.000 1.233 12 A CA 3.178 55.202 52.037 -0.021 0.000 0.655 12 A CB -1.362 17.628 19.000 -0.016 0.000 0.839 12 A HN 0.508 nan 8.150 nan 0.000 0.454 13 A N -0.921 121.887 122.820 -0.020 0.000 1.958 13 A HA 0.010 4.329 4.320 -0.001 0.000 0.221 13 A C 2.454 180.027 177.584 -0.017 0.000 1.178 13 A CA 2.399 54.426 52.037 -0.016 0.000 0.642 13 A CB -1.616 17.374 19.000 -0.016 0.000 0.816 13 A HN 1.005 nan 8.150 nan 0.000 0.453 14 G N -0.342 108.441 108.800 -0.029 0.000 2.587 14 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.217 14 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.217 14 G C 1.662 176.553 174.900 -0.016 0.000 1.240 14 G CA 2.535 47.616 45.100 -0.032 0.000 0.794 14 G HN 1.254 nan 8.290 nan 0.000 0.580 15 L N 0.278 121.491 121.223 -0.017 0.000 2.353 15 L HA 0.601 4.941 4.340 -0.001 0.000 0.220 15 L C 2.818 179.687 176.870 -0.001 0.000 1.133 15 L CA 2.176 57.013 54.840 -0.007 0.000 0.798 15 L CB -1.565 40.489 42.059 -0.008 0.000 0.922 15 L HN 0.607 nan 8.230 nan 0.000 0.445 16 A N -0.913 121.906 122.820 -0.003 0.000 2.223 16 A HA 0.406 4.726 4.320 -0.001 0.000 0.222 16 A C 1.054 178.642 177.584 0.007 0.000 1.317 16 A CA 0.886 52.924 52.037 0.001 0.000 0.985 16 A CB -0.649 18.351 19.000 -0.000 0.000 0.858 16 A HN 0.739 nan 8.150 nan 0.000 0.496 17 V N -0.411 119.508 119.914 0.009 0.000 2.759 17 V HA 0.297 4.417 4.120 -0.001 0.000 0.342 17 V C 1.196 177.300 176.094 0.016 0.000 1.228 17 V CA 0.466 62.776 62.300 0.017 0.000 1.302 17 V CB 0.532 32.369 31.823 0.024 0.000 1.496 17 V HN 0.491 nan 8.190 nan 0.000 0.628 18 G N -0.290 108.516 108.800 0.011 0.000 3.651 18 G HA2 0.239 4.199 3.960 -0.001 0.000 0.279 18 G HA3 0.239 4.199 3.960 -0.001 0.000 0.279 18 G C 0.852 175.756 174.900 0.006 0.000 1.024 18 G CA 0.006 45.111 45.100 0.009 0.000 0.813 18 G HN 0.483 nan 8.290 nan 0.000 0.518 19 L N 0.044 121.272 121.223 0.007 0.000 2.375 19 L HA 0.160 4.500 4.340 -0.001 0.000 0.215 19 L C 2.934 179.806 176.870 0.002 0.000 1.108 19 L CA 0.758 55.601 54.840 0.005 0.000 0.830 19 L CB -0.184 41.879 42.059 0.008 0.000 0.959 19 L HN 0.228 nan 8.230 nan 0.000 0.457 20 A N 0.261 123.084 122.820 0.005 0.000 2.076 20 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 20 A C 2.575 180.151 177.584 -0.013 0.000 1.160 20 A CA 1.929 53.964 52.037 -0.003 0.000 0.653 20 A CB -0.422 18.583 19.000 0.008 0.000 0.801 20 A HN 0.417 nan 8.150 nan 0.000 0.455 21 S N -0.321 115.375 115.700 -0.007 0.000 2.357 21 S HA -0.061 4.408 4.470 -0.001 0.000 0.221 21 S C 2.070 176.663 174.600 -0.013 0.000 1.031 21 S CA 1.706 59.900 58.200 -0.010 0.000 0.982 21 S CB -0.959 62.239 63.200 -0.004 0.000 0.853 21 S HN 1.030 nan 8.310 nan 0.000 0.458 22 I N 2.027 122.591 120.570 -0.009 0.000 2.053 22 I HA 0.036 4.206 4.170 -0.001 0.000 0.227 22 I C 2.871 178.980 176.117 -0.013 0.000 1.017 22 I CA 2.528 63.823 61.300 -0.009 0.000 1.315 22 I CB -2.297 35.700 38.000 -0.005 0.000 1.036 22 I HN 0.528 nan 8.210 nan 0.000 0.386 23 G N 0.896 109.688 108.800 -0.014 0.000 2.672 23 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 23 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 23 G C 0.250 175.136 174.900 -0.023 0.000 1.238 23 G CA 1.644 46.734 45.100 -0.016 0.000 0.791 23 G HN 0.571 nan 8.290 nan 0.000 0.606 24 P HA -0.090 nan 4.420 nan 0.000 0.213 24 P C 2.207 179.485 177.300 -0.036 0.000 1.170 24 P CA 1.977 65.052 63.100 -0.042 0.000 0.902 24 P CB -0.702 30.967 31.700 -0.053 0.000 0.789 25 G N -0.225 108.558 108.800 -0.029 0.000 2.679 25 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.222 25 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.222 25 G C 1.710 176.596 174.900 -0.023 0.000 1.164 25 G CA 1.553 46.638 45.100 -0.024 0.000 0.769 25 G HN 0.204 nan 8.290 nan 0.000 0.610 26 V N 1.439 121.340 119.914 -0.021 0.000 2.237 26 V HA -0.045 4.074 4.120 -0.001 0.000 0.245 26 V C 3.052 179.131 176.094 -0.024 0.000 1.046 26 V CA 2.279 64.567 62.300 -0.019 0.000 1.007 26 V CB -1.206 30.608 31.823 -0.016 0.000 0.638 26 V HN 0.543 nan 8.190 nan 0.000 0.445 27 G N -1.151 107.632 108.800 -0.029 0.000 2.942 27 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.199 27 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.199 27 G C 1.642 176.515 174.900 -0.045 0.000 1.440 27 G CA 2.429 47.507 45.100 -0.036 0.000 0.815 27 G HN 0.598 nan 8.290 nan 0.000 0.675 28 Q N -0.561 119.203 119.800 -0.060 0.000 2.167 28 Q HA -0.286 4.053 4.340 -0.001 0.000 0.218 28 Q C 3.031 178.999 176.000 -0.053 0.000 1.033 28 Q CA 3.615 59.376 55.803 -0.070 0.000 0.918 28 Q CB -1.867 26.827 28.738 -0.074 0.000 1.019 28 Q HN 1.234 nan 8.270 nan 0.000 0.417 29 G N -0.167 108.608 108.800 -0.041 0.000 2.485 29 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.221 29 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.221 29 G C 1.877 176.759 174.900 -0.029 0.000 1.115 29 G CA 2.787 47.868 45.100 -0.032 0.000 0.751 29 G HN 1.117 nan 8.290 nan 0.000 0.567 30 T N -1.228 113.308 114.554 -0.030 0.000 2.809 30 T HA 0.288 4.637 4.350 -0.001 0.000 0.260 30 T C 2.621 177.303 174.700 -0.031 0.000 1.039 30 T CA 1.643 63.727 62.100 -0.027 0.000 1.141 30 T CB -0.471 68.382 68.868 -0.025 0.000 0.869 30 T HN 0.353 nan 8.240 nan 0.000 0.437 31 A N 2.509 125.305 122.820 -0.041 0.000 1.859 31 A HA 0.138 4.457 4.320 -0.001 0.000 0.217 31 A C 2.904 180.463 177.584 -0.041 0.000 1.198 31 A CA 2.799 54.808 52.037 -0.047 0.000 0.629 31 A CB -1.699 17.260 19.000 -0.068 0.000 0.830 31 A HN 0.911 nan 8.150 nan 0.000 0.446 32 A N -0.717 122.078 122.820 -0.042 0.000 1.859 32 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 32 A C 2.583 180.151 177.584 -0.026 0.000 1.209 32 A CA 2.637 54.653 52.037 -0.034 0.000 0.639 32 A CB -1.733 17.248 19.000 -0.032 0.000 0.835 32 A HN 1.035 nan 8.150 nan 0.000 0.450 33 G N -1.877 106.908 108.800 -0.024 0.000 2.529 33 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.219 33 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.219 33 G C 1.724 176.614 174.900 -0.018 0.000 1.177 33 G CA 2.488 47.576 45.100 -0.019 0.000 0.773 33 G HN 0.996 nan 8.290 nan 0.000 0.573 34 Q N -0.115 119.673 119.800 -0.020 0.000 2.291 34 Q HA 0.434 4.773 4.340 -0.001 0.000 0.205 34 Q C 2.692 178.682 176.000 -0.017 0.000 0.970 34 Q CA 2.007 57.800 55.803 -0.017 0.000 0.876 34 Q CB -0.546 28.181 28.738 -0.018 0.000 0.935 34 Q HN 0.766 nan 8.270 nan 0.000 0.455 35 A N -0.378 122.430 122.820 -0.020 0.000 1.878 35 A HA 0.126 4.446 4.320 -0.001 0.000 0.213 35 A C 2.475 180.050 177.584 -0.016 0.000 1.192 35 A CA 1.287 53.313 52.037 -0.019 0.000 0.619 35 A CB -0.594 18.392 19.000 -0.024 0.000 0.837 35 A HN 0.738 nan 8.150 nan 0.000 0.446 36 V N 0.470 120.374 119.914 -0.016 0.000 2.392 36 V HA -0.226 3.893 4.120 -0.001 0.000 0.249 36 V C 2.801 178.889 176.094 -0.011 0.000 1.059 36 V CA 3.153 65.445 62.300 -0.013 0.000 1.051 36 V CB -0.692 31.123 31.823 -0.013 0.000 0.658 36 V HN 0.751 nan 8.190 nan 0.000 0.455 37 E N -0.432 119.762 120.200 -0.011 0.000 2.046 37 E HA -0.082 4.268 4.350 -0.001 0.000 0.190 37 E C 2.240 178.836 176.600 -0.008 0.000 0.982 37 E CA 1.404 57.799 56.400 -0.009 0.000 0.800 37 E CB -1.664 28.031 29.700 -0.009 0.000 0.756 37 E HN 0.721 nan 8.360 nan 0.000 0.449 38 G N 0.931 109.726 108.800 -0.009 0.000 2.513 38 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 38 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 38 G C 1.666 176.561 174.900 -0.007 0.000 1.160 38 G CA 1.386 46.481 45.100 -0.008 0.000 0.767 38 G HN 0.419 nan 8.290 nan 0.000 0.571 39 I N 2.100 122.665 120.570 -0.008 0.000 2.286 39 I HA -0.125 4.045 4.170 -0.001 0.000 0.248 39 I C 3.273 179.386 176.117 -0.006 0.000 1.115 39 I CA 0.752 62.048 61.300 -0.007 0.000 1.392 39 I CB -1.503 36.492 38.000 -0.008 0.000 1.065 39 I HN 0.269 nan 8.210 nan 0.000 0.418 40 A N 0.668 123.484 122.820 -0.006 0.000 1.917 40 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 40 A C 2.583 180.164 177.584 -0.005 0.000 1.182 40 A CA 2.167 54.200 52.037 -0.005 0.000 0.633 40 A CB -0.684 18.312 19.000 -0.006 0.000 0.819 40 A HN 0.372 nan 8.150 nan 0.000 0.448 41 R N -0.983 119.515 120.500 -0.005 0.000 2.070 41 R HA -0.077 4.263 4.340 -0.001 0.000 0.227 41 R C 0.122 176.420 176.300 -0.003 0.000 1.147 41 R CA 1.538 57.636 56.100 -0.004 0.000 0.924 41 R CB -0.126 30.171 30.300 -0.004 0.000 0.827 41 R HN 0.490 nan 8.270 nan 0.000 0.431 42 Q N -0.332 119.466 119.800 -0.004 0.000 2.560 42 Q HA 0.219 4.559 4.340 -0.001 0.000 0.238 42 Q C -2.139 173.859 176.000 -0.003 0.000 1.079 42 Q CA -1.596 54.205 55.803 -0.003 0.000 0.866 42 Q CB 1.978 30.714 28.738 -0.003 0.000 1.153 42 Q HN 0.208 nan 8.270 nan 0.000 0.530 43 P HA -0.117 nan 4.420 nan 0.000 0.226 43 P C 0.828 178.126 177.300 -0.003 0.000 1.153 43 P CA 1.084 64.182 63.100 -0.003 0.000 0.777 43 P CB 0.423 32.121 31.700 -0.003 0.000 0.794 44 E N -0.281 119.918 120.200 -0.002 0.000 2.481 44 E HA 0.177 4.526 4.350 -0.001 0.000 0.195 44 E C 1.851 178.450 176.600 -0.002 0.000 1.047 44 E CA 0.898 57.297 56.400 -0.002 0.000 0.867 44 E CB -1.126 28.573 29.700 -0.001 0.000 0.858 44 E HN 0.289 nan 8.360 nan 0.000 0.513 45 A N 0.269 123.088 122.820 -0.002 0.000 2.238 45 A HA 0.212 4.532 4.320 -0.001 0.000 0.210 45 A C 1.231 178.813 177.584 -0.003 0.000 1.179 45 A CA 0.370 52.406 52.037 -0.002 0.000 0.827 45 A CB -0.037 18.962 19.000 -0.003 0.000 0.856 45 A HN 0.494 nan 8.150 nan 0.000 0.488 46 E N -0.585 119.613 120.200 -0.004 0.000 2.508 46 E HA 0.210 4.559 4.350 -0.001 0.000 0.266 46 E C 1.387 177.984 176.600 -0.004 0.000 1.010 46 E CA 0.929 57.326 56.400 -0.005 0.000 0.955 46 E CB 0.105 29.802 29.700 -0.005 0.000 0.946 46 E HN 0.630 nan 8.360 nan 0.000 0.454 47 G N 3.010 111.807 108.800 -0.005 0.000 3.909 47 G HA2 -0.509 3.450 3.960 -0.001 0.000 0.218 47 G HA3 -0.509 3.450 3.960 -0.001 0.000 0.218 47 G C 1.329 176.227 174.900 -0.003 0.000 1.404 47 G CA 1.410 46.508 45.100 -0.004 0.000 0.905 47 G HN 0.809 nan 8.290 nan 0.000 0.589 48 K N 0.118 120.517 120.400 -0.002 0.000 2.228 48 K HA 0.281 4.601 4.320 -0.001 0.000 0.205 48 K C 3.467 180.065 176.600 -0.004 0.000 1.045 48 K CA 3.644 59.930 56.287 -0.001 0.000 0.931 48 K CB -1.249 31.251 32.500 -0.001 0.000 0.727 48 K HN 2.055 nan 8.250 nan 0.000 0.458 49 I N 0.898 121.464 120.570 -0.006 0.000 2.201 49 I HA 0.006 4.175 4.170 -0.001 0.000 0.233 49 I C 2.582 178.691 176.117 -0.014 0.000 1.067 49 I CA 1.707 63.001 61.300 -0.010 0.000 1.354 49 I CB -1.150 36.843 38.000 -0.011 0.000 1.108 49 I HN 0.477 nan 8.210 nan 0.000 0.411 50 R N 0.711 121.203 120.500 -0.013 0.000 2.134 50 R HA -0.221 4.119 4.340 -0.001 0.000 0.248 50 R C 2.492 178.783 176.300 -0.016 0.000 1.143 50 R CA 1.771 57.862 56.100 -0.016 0.000 0.957 50 R CB -1.172 29.120 30.300 -0.012 0.000 0.867 50 R HN 0.747 nan 8.270 nan 0.000 0.441 51 G N -0.252 108.543 108.800 -0.009 0.000 2.545 51 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.222 51 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.222 51 G C 1.237 176.134 174.900 -0.006 0.000 1.126 51 G CA 1.764 46.862 45.100 -0.003 0.000 0.754 51 G HN 0.375 nan 8.290 nan 0.000 0.583 52 T N 0.459 115.004 114.554 -0.014 0.000 2.901 52 T HA 0.089 4.439 4.350 -0.001 0.000 0.252 52 T C 2.264 176.931 174.700 -0.056 0.000 1.035 52 T CA 0.622 62.707 62.100 -0.024 0.000 1.142 52 T CB -0.263 68.593 68.868 -0.019 0.000 0.869 52 T HN 0.213 nan 8.240 nan 0.000 0.442 53 L N 1.332 122.524 121.223 -0.052 0.000 1.976 53 L HA -0.193 4.146 4.340 -0.001 0.000 0.223 53 L C 2.294 179.113 176.870 -0.086 0.000 1.081 53 L CA 1.822 56.622 54.840 -0.067 0.000 0.784 53 L CB -0.609 41.422 42.059 -0.047 0.000 0.896 53 L HN 0.203 nan 8.230 nan 0.000 0.438 54 L N -0.802 120.385 121.223 -0.059 0.000 1.990 54 L HA -0.269 4.070 4.340 -0.001 0.000 0.213 54 L C 2.655 179.480 176.870 -0.076 0.000 1.072 54 L CA 1.590 56.397 54.840 -0.055 0.000 0.755 54 L CB -0.894 41.150 42.059 -0.025 0.000 0.889 54 L HN 0.481 nan 8.230 nan 0.000 0.432 55 L N -0.495 120.693 121.223 -0.057 0.000 1.997 55 L HA -0.273 4.067 4.340 -0.001 0.000 0.216 55 L C 2.531 179.246 176.870 -0.259 0.000 1.074 55 L CA 2.312 57.126 54.840 -0.044 0.000 0.763 55 L CB -0.660 41.405 42.059 0.010 0.000 0.890 55 L HN 0.169 nan 8.230 nan 0.000 0.434 56 S N -0.352 115.148 115.700 -0.333 0.000 2.336 56 S HA -0.143 4.327 4.470 -0.001 0.000 0.214 56 S C 1.839 176.119 174.600 -0.534 0.000 1.032 56 S CA 1.321 59.172 58.200 -0.583 0.000 1.001 56 S CB -0.774 62.238 63.200 -0.314 0.000 0.953 56 S HN 0.376 nan 8.310 nan 0.000 0.430 57 L N 1.928 122.985 121.223 -0.276 0.000 2.198 57 L HA -0.284 4.056 4.340 -0.001 0.000 0.218 57 L C 2.400 179.174 176.870 -0.160 0.000 1.084 57 L CA 1.648 56.380 54.840 -0.181 0.000 0.779 57 L CB -1.226 40.767 42.059 -0.109 0.000 0.890 57 L HN 0.353 nan 8.230 nan 0.000 0.439 58 A N 0.315 123.032 122.820 -0.170 0.000 1.836 58 A HA -0.230 4.089 4.320 -0.001 0.000 0.215 58 A C 1.657 179.224 177.584 -0.028 0.000 1.214 58 A CA 2.037 54.045 52.037 -0.049 0.000 0.636 58 A CB -1.204 17.837 19.000 0.068 0.000 0.847 58 A HN 0.486 nan 8.150 nan 0.000 0.451 59 F N -1.648 118.288 119.950 -0.023 0.000 2.696 59 F HA 0.548 5.074 4.527 -0.000 0.000 0.296 59 F C 1.917 177.671 175.800 -0.077 0.000 1.181 59 F CA 0.411 58.384 58.000 -0.045 0.000 1.411 59 F CB -0.965 38.025 39.000 -0.016 0.000 1.014 59 F HN 0.253 nan 8.300 nan 0.000 0.512 60 M N -0.172 119.346 119.600 -0.136 0.000 2.171 60 M HA 0.026 4.506 4.480 -0.001 0.000 0.260 60 M C 2.177 178.425 176.300 -0.085 0.000 1.087 60 M CA 1.710 56.948 55.300 -0.103 0.000 1.154 60 M CB -1.091 31.436 32.600 -0.121 0.000 1.331 60 M HN 0.213 nan 8.290 nan 0.000 0.431 61 E N 0.835 120.993 120.200 -0.069 0.000 2.333 61 E HA -0.106 4.244 4.350 -0.001 0.000 0.200 61 E C 2.242 178.808 176.600 -0.058 0.000 1.010 61 E CA 1.358 57.728 56.400 -0.050 0.000 0.841 61 E CB -0.407 29.277 29.700 -0.026 0.000 0.757 61 E HN 0.767 nan 8.360 nan 0.000 0.508 62 A N 1.175 123.958 122.820 -0.061 0.000 1.841 62 A HA -0.173 4.146 4.320 -0.001 0.000 0.214 62 A C 2.015 179.274 177.584 -0.543 0.000 1.195 62 A CA 1.437 53.412 52.037 -0.103 0.000 0.611 62 A CB -0.542 18.479 19.000 0.034 0.000 0.835 62 A HN 0.262 nan 8.150 nan 0.000 0.443 63 L N -0.134 120.636 121.223 -0.755 0.000 2.650 63 L HA 0.120 4.459 4.340 -0.001 0.000 0.235 63 L C 1.677 178.299 176.870 -0.413 0.000 1.149 63 L CA 1.739 55.922 54.840 -1.095 0.000 0.887 63 L CB -1.953 39.710 42.059 -0.660 0.000 1.021 63 L HN 0.419 nan 8.230 nan 0.000 0.441 64 T N -2.239 112.178 114.554 -0.229 0.000 3.010 64 T HA 0.074 4.423 4.350 -0.001 0.000 0.252 64 T C 1.817 176.513 174.700 -0.007 0.000 1.047 64 T CA 0.801 62.853 62.100 -0.080 0.000 1.140 64 T CB -0.603 68.235 68.868 -0.050 0.000 0.885 64 T HN 0.495 nan 8.240 nan 0.000 0.464 65 I N -1.700 118.877 120.570 0.012 0.000 2.394 65 I HA -0.039 4.131 4.170 -0.001 0.000 0.251 65 I C 2.291 178.536 176.117 0.213 0.000 1.136 65 I CA 0.993 62.355 61.300 0.103 0.000 1.425 65 I CB -0.900 37.169 38.000 0.115 0.000 1.079 65 I HN -0.041 nan 8.210 nan 0.000 0.425 66 Y N 2.607 122.923 120.300 0.028 0.000 2.132 66 Y HA -0.215 4.335 4.550 -0.000 0.000 0.280 66 Y C 2.777 178.689 175.900 0.020 0.000 1.193 66 Y CA 1.178 59.291 58.100 0.023 0.000 1.157 66 Y CB -1.633 36.840 38.460 0.022 0.000 0.966 66 Y HN 0.312 nan 8.280 nan 0.000 0.511 67 G N -0.707 108.210 108.800 0.195 0.000 2.404 67 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.214 67 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.214 67 G C 1.709 176.660 174.900 0.084 0.000 1.189 67 G CA 0.721 45.886 45.100 0.108 0.000 0.789 67 G HN 0.358 nan 8.290 nan 0.000 0.533 68 L N 0.916 122.188 121.223 0.081 0.000 2.137 68 L HA -0.083 4.256 4.340 -0.001 0.000 0.213 68 L C 2.796 179.712 176.870 0.077 0.000 1.085 68 L CA 1.364 56.247 54.840 0.070 0.000 0.760 68 L CB -0.545 41.553 42.059 0.065 0.000 0.893 68 L HN 0.087 nan 8.230 nan 0.000 0.434 69 V N -1.290 118.677 119.914 0.089 0.000 2.237 69 V HA -0.263 3.857 4.120 -0.001 0.000 0.245 69 V C 2.350 178.479 176.094 0.058 0.000 1.046 69 V CA 1.805 64.149 62.300 0.073 0.000 1.007 69 V CB -0.185 31.679 31.823 0.067 0.000 0.638 69 V HN 0.328 nan 8.190 nan 0.000 0.445 70 V N 0.116 120.062 119.914 0.054 0.000 2.970 70 V HA -0.089 4.031 4.120 -0.001 0.000 0.260 70 V C 2.459 178.570 176.094 0.029 0.000 1.100 70 V CA 1.259 63.580 62.300 0.036 0.000 1.122 70 V CB -0.879 30.964 31.823 0.033 0.000 0.721 70 V HN 0.534 nan 8.190 nan 0.000 0.483 71 A N 0.452 123.295 122.820 0.039 0.000 1.873 71 A HA -0.087 4.233 4.320 -0.001 0.000 0.215 71 A C 2.130 179.726 177.584 0.020 0.000 1.186 71 A CA 1.638 53.691 52.037 0.026 0.000 0.616 71 A CB -0.345 18.677 19.000 0.038 0.000 0.823 71 A HN 0.510 nan 8.150 nan 0.000 0.442 72 L N -1.236 120.024 121.223 0.062 0.000 2.307 72 L HA 0.063 4.403 4.340 -0.001 0.000 0.211 72 L C 2.860 179.788 176.870 0.097 0.000 1.099 72 L CA 0.666 55.576 54.840 0.117 0.000 0.816 72 L CB -0.403 41.770 42.059 0.191 0.000 0.952 72 L HN 0.373 nan 8.230 nan 0.000 0.455 73 A N 0.553 123.411 122.820 0.063 0.000 2.015 73 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 73 A C 2.403 179.997 177.584 0.016 0.000 1.163 73 A CA 1.804 53.869 52.037 0.047 0.000 0.646 73 A CB -0.866 18.154 19.000 0.033 0.000 0.806 73 A HN 0.290 nan 8.150 nan 0.000 0.448 74 L N -1.650 119.568 121.223 -0.009 0.000 2.270 74 L HA 0.333 4.672 4.340 -0.001 0.000 0.210 74 L C 2.464 179.281 176.870 -0.089 0.000 1.104 74 L CA 1.887 56.706 54.840 -0.037 0.000 0.804 74 L CB -1.356 40.682 42.059 -0.035 0.000 0.937 74 L HN 0.471 nan 8.230 nan 0.000 0.450 75 L N -1.595 119.541 121.223 -0.146 0.000 2.062 75 L HA 0.179 4.519 4.340 -0.001 0.000 0.202 75 L C 2.009 178.601 176.870 -0.464 0.000 1.079 75 L CA 2.149 56.760 54.840 -0.383 0.000 0.755 75 L CB -0.449 41.284 42.059 -0.543 0.000 0.913 75 L HN 0.332 nan 8.230 nan 0.000 0.445 76 F N -1.014 118.939 119.950 0.005 0.000 2.678 76 F HA 0.431 4.957 4.527 -0.001 0.000 0.305 76 F C 1.572 177.374 175.800 0.003 0.000 1.090 76 F CA 0.354 58.356 58.000 0.004 0.000 1.272 76 F CB -0.272 38.731 39.000 0.005 0.000 1.060 76 F HN 0.141 nan 8.300 nan 0.000 0.576 77 A N -0.489 122.404 122.820 0.121 0.000 2.545 77 A HA 0.295 4.614 4.320 -0.001 0.000 0.263 77 A C 0.899 178.503 177.584 0.033 0.000 1.202 77 A CA 0.232 52.314 52.037 0.075 0.000 0.959 77 A CB -1.488 17.551 19.000 0.065 0.000 1.124 77 A HN 0.207 nan 8.150 nan 0.000 0.543 78 N N 2.103 120.808 118.700 0.009 0.000 2.293 78 N HA 0.386 5.125 4.740 -0.001 0.000 0.253 78 N C -1.635 173.875 175.510 -0.000 0.000 1.248 78 N CA 0.445 53.489 53.050 -0.011 0.000 0.845 78 N CB -0.538 37.927 38.487 -0.037 0.000 1.073 78 N HN 0.449 nan 8.380 nan 0.000 0.464 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 79 P CB 0.000 31.700 31.700 0.000 0.000 0.726