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_C 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 0.000 175.505 175.510 -0.008 0.000 0.000 2 N CA 0.000 53.046 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 0.128 nan 4.420 nan 0.000 0.222 3 P C 1.996 179.290 177.300 -0.009 0.000 1.147 3 P CA 2.280 65.375 63.100 -0.008 0.000 0.790 3 P CB -0.661 31.036 31.700 -0.005 0.000 0.780 4 L N -0.728 120.491 121.223 -0.007 0.000 1.994 4 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 4 L C 2.667 179.530 176.870 -0.010 0.000 1.071 4 L CA 2.314 57.149 54.840 -0.008 0.000 0.745 4 L CB -2.204 39.851 42.059 -0.006 0.000 0.892 4 L HN -0.093 nan 8.230 nan 0.000 0.431 5 I N -0.081 120.483 120.570 -0.010 0.000 2.368 5 I HA 0.170 4.339 4.170 -0.001 0.000 0.238 5 I C 2.972 179.081 176.117 -0.014 0.000 1.076 5 I CA 1.306 62.600 61.300 -0.011 0.000 1.397 5 I CB -1.021 36.974 38.000 -0.009 0.000 1.141 5 I HN 0.228 nan 8.210 nan 0.000 0.430 6 A N 0.730 123.542 122.820 -0.014 0.000 2.032 6 A HA -0.150 4.169 4.320 -0.001 0.000 0.221 6 A C 2.377 179.947 177.584 -0.023 0.000 1.165 6 A CA 2.076 54.103 52.037 -0.017 0.000 0.645 6 A CB -1.085 17.906 19.000 -0.014 0.000 0.807 6 A HN 0.440 nan 8.150 nan 0.000 0.453 7 A N -0.081 122.725 122.820 -0.023 0.000 1.822 7 A HA 0.230 4.550 4.320 -0.001 0.000 0.214 7 A C 2.558 180.121 177.584 -0.035 0.000 1.245 7 A CA 2.085 54.104 52.037 -0.031 0.000 0.608 7 A CB -1.513 17.473 19.000 -0.025 0.000 0.896 7 A HN 1.274 nan 8.150 nan 0.000 0.457 8 A N -0.551 122.253 122.820 -0.027 0.000 1.954 8 A HA -0.277 4.043 4.320 -0.001 0.000 0.222 8 A C 2.493 180.061 177.584 -0.027 0.000 1.199 8 A CA 3.025 55.047 52.037 -0.026 0.000 0.657 8 A CB -1.346 17.643 19.000 -0.018 0.000 0.823 8 A HN 0.856 nan 8.150 nan 0.000 0.463 9 S N -0.414 115.271 115.700 -0.025 0.000 2.365 9 S HA -0.216 4.253 4.470 -0.001 0.000 0.221 9 S C 2.088 176.670 174.600 -0.031 0.000 1.037 9 S CA 3.111 61.297 58.200 -0.024 0.000 1.060 9 S CB -1.170 62.018 63.200 -0.020 0.000 0.974 9 S HN 1.281 nan 8.310 nan 0.000 0.427 10 V N 0.750 120.641 119.914 -0.039 0.000 2.453 10 V HA -0.137 3.982 4.120 -0.001 0.000 0.252 10 V C 2.289 178.345 176.094 -0.063 0.000 1.068 10 V CA 1.790 64.059 62.300 -0.052 0.000 1.070 10 V CB -1.076 30.707 31.823 -0.068 0.000 0.664 10 V HN 0.508 nan 8.190 nan 0.000 0.461 11 I N 1.249 121.782 120.570 -0.063 0.000 2.072 11 I HA -0.145 4.024 4.170 -0.001 0.000 0.235 11 I C 2.994 179.085 176.117 -0.042 0.000 1.058 11 I CA 2.048 63.310 61.300 -0.063 0.000 1.320 11 I CB -1.666 36.300 38.000 -0.055 0.000 1.047 11 I HN 0.417 nan 8.210 nan 0.000 0.397 12 A N 1.129 123.930 122.820 -0.030 0.000 1.863 12 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 12 A C 2.532 180.105 177.584 -0.019 0.000 1.233 12 A CA 3.197 55.221 52.037 -0.021 0.000 0.655 12 A CB -1.375 17.615 19.000 -0.016 0.000 0.839 12 A HN 0.504 nan 8.150 nan 0.000 0.454 13 A N -0.948 121.860 122.820 -0.020 0.000 1.958 13 A HA 0.007 4.327 4.320 -0.001 0.000 0.221 13 A C 2.457 180.031 177.584 -0.017 0.000 1.178 13 A CA 2.406 54.434 52.037 -0.016 0.000 0.642 13 A CB -1.609 17.381 19.000 -0.016 0.000 0.816 13 A HN 1.013 nan 8.150 nan 0.000 0.453 14 G N -0.359 108.424 108.800 -0.029 0.000 2.545 14 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.217 14 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.217 14 G C 1.656 176.546 174.900 -0.016 0.000 1.218 14 G CA 2.483 47.564 45.100 -0.032 0.000 0.787 14 G HN 1.241 nan 8.290 nan 0.000 0.571 15 L N 0.286 121.499 121.223 -0.017 0.000 2.275 15 L HA 0.616 4.956 4.340 -0.001 0.000 0.215 15 L C 2.818 179.687 176.870 -0.001 0.000 1.119 15 L CA 2.123 56.959 54.840 -0.006 0.000 0.790 15 L CB -1.548 40.506 42.059 -0.008 0.000 0.919 15 L HN 0.587 nan 8.230 nan 0.000 0.443 16 A N -0.888 121.930 122.820 -0.002 0.000 2.236 16 A HA 0.400 4.719 4.320 -0.001 0.000 0.214 16 A C 1.050 178.639 177.584 0.007 0.000 1.287 16 A CA 0.920 52.958 52.037 0.001 0.000 0.909 16 A CB -0.672 18.327 19.000 -0.000 0.000 0.839 16 A HN 0.751 nan 8.150 nan 0.000 0.486 17 V N -0.449 119.470 119.914 0.009 0.000 2.727 17 V HA 0.296 4.416 4.120 -0.001 0.000 0.336 17 V C 1.189 177.293 176.094 0.017 0.000 1.228 17 V CA 0.450 62.760 62.300 0.017 0.000 1.270 17 V CB 0.541 32.379 31.823 0.024 0.000 1.486 17 V HN 0.487 nan 8.190 nan 0.000 0.638 18 G N -0.287 108.519 108.800 0.011 0.000 3.575 18 G HA2 0.239 4.199 3.960 -0.001 0.000 0.273 18 G HA3 0.239 4.199 3.960 -0.001 0.000 0.273 18 G C 0.857 175.761 174.900 0.006 0.000 1.053 18 G CA 0.011 45.116 45.100 0.009 0.000 0.803 18 G HN 0.483 nan 8.290 nan 0.000 0.528 19 L N 0.052 121.279 121.223 0.007 0.000 2.375 19 L HA 0.156 4.495 4.340 -0.001 0.000 0.215 19 L C 2.947 179.818 176.870 0.002 0.000 1.108 19 L CA 0.765 55.608 54.840 0.005 0.000 0.830 19 L CB -0.201 41.862 42.059 0.008 0.000 0.959 19 L HN 0.228 nan 8.230 nan 0.000 0.457 20 A N 0.271 123.094 122.820 0.005 0.000 2.076 20 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 20 A C 2.573 180.148 177.584 -0.014 0.000 1.160 20 A CA 1.944 53.978 52.037 -0.004 0.000 0.653 20 A CB -0.430 18.574 19.000 0.007 0.000 0.801 20 A HN 0.424 nan 8.150 nan 0.000 0.455 21 S N -0.340 115.356 115.700 -0.008 0.000 2.357 21 S HA -0.055 4.414 4.470 -0.001 0.000 0.221 21 S C 2.069 176.661 174.600 -0.013 0.000 1.031 21 S CA 1.691 59.885 58.200 -0.011 0.000 0.982 21 S CB -0.955 62.242 63.200 -0.005 0.000 0.853 21 S HN 1.034 nan 8.310 nan 0.000 0.458 22 I N 2.047 122.611 120.570 -0.010 0.000 2.053 22 I HA 0.045 4.214 4.170 -0.001 0.000 0.227 22 I C 2.878 178.987 176.117 -0.014 0.000 1.017 22 I CA 2.514 63.808 61.300 -0.009 0.000 1.315 22 I CB -2.299 35.698 38.000 -0.005 0.000 1.036 22 I HN 0.528 nan 8.210 nan 0.000 0.386 23 G N 0.912 109.704 108.800 -0.014 0.000 2.672 23 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 23 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 23 G C 0.245 175.131 174.900 -0.024 0.000 1.238 23 G CA 1.645 46.735 45.100 -0.016 0.000 0.791 23 G HN 0.571 nan 8.290 nan 0.000 0.606 24 P HA -0.082 nan 4.420 nan 0.000 0.213 24 P C 2.211 179.489 177.300 -0.037 0.000 1.170 24 P CA 1.964 65.038 63.100 -0.043 0.000 0.902 24 P CB -0.704 30.963 31.700 -0.055 0.000 0.789 25 G N -0.205 108.578 108.800 -0.030 0.000 2.679 25 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.222 25 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.222 25 G C 1.707 176.592 174.900 -0.024 0.000 1.164 25 G CA 1.567 46.652 45.100 -0.024 0.000 0.769 25 G HN 0.202 nan 8.290 nan 0.000 0.610 26 V N 1.433 121.334 119.914 -0.021 0.000 2.237 26 V HA -0.043 4.076 4.120 -0.001 0.000 0.245 26 V C 3.058 179.137 176.094 -0.025 0.000 1.046 26 V CA 2.295 64.583 62.300 -0.020 0.000 1.007 26 V CB -1.222 30.592 31.823 -0.016 0.000 0.638 26 V HN 0.545 nan 8.190 nan 0.000 0.445 27 G N -1.141 107.641 108.800 -0.029 0.000 2.942 27 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.199 27 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.199 27 G C 1.646 176.519 174.900 -0.045 0.000 1.440 27 G CA 2.450 47.528 45.100 -0.036 0.000 0.815 27 G HN 0.605 nan 8.290 nan 0.000 0.675 28 Q N -0.553 119.211 119.800 -0.060 0.000 2.208 28 Q HA -0.280 4.059 4.340 -0.001 0.000 0.219 28 Q C 3.023 178.992 176.000 -0.053 0.000 1.027 28 Q CA 3.582 59.343 55.803 -0.070 0.000 0.925 28 Q CB -1.858 26.835 28.738 -0.075 0.000 1.006 28 Q HN 1.225 nan 8.270 nan 0.000 0.415 29 G N -0.177 108.599 108.800 -0.041 0.000 2.485 29 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.221 29 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.221 29 G C 1.868 176.751 174.900 -0.029 0.000 1.115 29 G CA 2.739 47.820 45.100 -0.032 0.000 0.751 29 G HN 1.096 nan 8.290 nan 0.000 0.567 30 T N -1.187 113.349 114.554 -0.030 0.000 2.809 30 T HA 0.279 4.629 4.350 -0.001 0.000 0.260 30 T C 2.626 177.308 174.700 -0.031 0.000 1.039 30 T CA 1.662 63.746 62.100 -0.027 0.000 1.141 30 T CB -0.502 68.351 68.868 -0.025 0.000 0.869 30 T HN 0.352 nan 8.240 nan 0.000 0.437 31 A N 2.547 125.342 122.820 -0.040 0.000 1.869 31 A HA 0.118 4.437 4.320 -0.001 0.000 0.218 31 A C 2.902 180.462 177.584 -0.041 0.000 1.203 31 A CA 2.886 54.895 52.037 -0.046 0.000 0.638 31 A CB -1.710 17.249 19.000 -0.068 0.000 0.831 31 A HN 0.930 nan 8.150 nan 0.000 0.450 32 A N -0.751 122.045 122.820 -0.042 0.000 1.859 32 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 32 A C 2.596 180.164 177.584 -0.026 0.000 1.209 32 A CA 2.680 54.697 52.037 -0.034 0.000 0.639 32 A CB -1.746 17.235 19.000 -0.032 0.000 0.835 32 A HN 1.064 nan 8.150 nan 0.000 0.450 33 G N -1.883 106.903 108.800 -0.024 0.000 2.529 33 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 33 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 33 G C 1.727 176.616 174.900 -0.018 0.000 1.177 33 G CA 2.542 47.631 45.100 -0.019 0.000 0.773 33 G HN 1.010 nan 8.290 nan 0.000 0.573 34 Q N -0.132 119.656 119.800 -0.019 0.000 2.291 34 Q HA 0.427 4.766 4.340 -0.001 0.000 0.205 34 Q C 2.694 178.684 176.000 -0.017 0.000 0.970 34 Q CA 2.033 57.826 55.803 -0.017 0.000 0.876 34 Q CB -0.549 28.179 28.738 -0.018 0.000 0.935 34 Q HN 0.775 nan 8.270 nan 0.000 0.455 35 A N -0.406 122.402 122.820 -0.020 0.000 1.878 35 A HA 0.137 4.456 4.320 -0.001 0.000 0.213 35 A C 2.475 180.050 177.584 -0.015 0.000 1.192 35 A CA 1.269 53.294 52.037 -0.019 0.000 0.619 35 A CB -0.567 18.419 19.000 -0.023 0.000 0.837 35 A HN 0.736 nan 8.150 nan 0.000 0.446 36 V N 0.482 120.387 119.914 -0.016 0.000 2.392 36 V HA -0.226 3.893 4.120 -0.001 0.000 0.249 36 V C 2.798 178.886 176.094 -0.011 0.000 1.059 36 V CA 3.163 65.455 62.300 -0.013 0.000 1.051 36 V CB -0.693 31.123 31.823 -0.013 0.000 0.658 36 V HN 0.748 nan 8.190 nan 0.000 0.455 37 E N -0.413 119.781 120.200 -0.011 0.000 2.046 37 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 37 E C 2.244 178.839 176.600 -0.008 0.000 0.982 37 E CA 1.434 57.828 56.400 -0.009 0.000 0.800 37 E CB -1.683 28.012 29.700 -0.009 0.000 0.756 37 E HN 0.726 nan 8.360 nan 0.000 0.449 38 G N 0.940 109.734 108.800 -0.009 0.000 2.513 38 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.219 38 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.219 38 G C 1.669 176.565 174.900 -0.007 0.000 1.160 38 G CA 1.415 46.510 45.100 -0.008 0.000 0.767 38 G HN 0.419 nan 8.290 nan 0.000 0.571 39 I N 2.120 122.686 120.570 -0.008 0.000 2.226 39 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 39 I C 3.285 179.399 176.117 -0.006 0.000 1.100 39 I CA 0.766 62.062 61.300 -0.007 0.000 1.374 39 I CB -1.520 36.475 38.000 -0.008 0.000 1.057 39 I HN 0.271 nan 8.210 nan 0.000 0.413 40 A N 0.649 123.466 122.820 -0.006 0.000 1.927 40 A HA -0.286 4.033 4.320 -0.001 0.000 0.220 40 A C 2.584 180.166 177.584 -0.005 0.000 1.185 40 A CA 2.225 54.258 52.037 -0.005 0.000 0.639 40 A CB -0.697 18.299 19.000 -0.006 0.000 0.820 40 A HN 0.380 nan 8.150 nan 0.000 0.451 41 R N -1.006 119.491 120.500 -0.005 0.000 2.070 41 R HA -0.073 4.267 4.340 -0.001 0.000 0.227 41 R C 0.131 176.429 176.300 -0.003 0.000 1.147 41 R CA 1.522 57.620 56.100 -0.004 0.000 0.924 41 R CB -0.125 30.173 30.300 -0.004 0.000 0.827 41 R HN 0.488 nan 8.270 nan 0.000 0.431 42 Q N -0.294 119.504 119.800 -0.003 0.000 2.560 42 Q HA 0.219 4.559 4.340 -0.001 0.000 0.238 42 Q C -2.140 173.858 176.000 -0.003 0.000 1.079 42 Q CA -1.599 54.202 55.803 -0.003 0.000 0.866 42 Q CB 1.972 30.709 28.738 -0.003 0.000 1.153 42 Q HN 0.211 nan 8.270 nan 0.000 0.530 43 P HA -0.109 nan 4.420 nan 0.000 0.230 43 P C 0.804 178.103 177.300 -0.003 0.000 1.158 43 P CA 1.049 64.147 63.100 -0.003 0.000 0.769 43 P CB 0.425 32.123 31.700 -0.003 0.000 0.807 44 E N -0.297 119.902 120.200 -0.002 0.000 2.481 44 E HA 0.190 4.540 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 0.875 57.274 56.400 -0.002 0.000 0.867 44 E CB -1.101 28.598 29.700 -0.001 0.000 0.858 44 E HN 0.285 nan 8.360 nan 0.000 0.513 45 A N 0.275 123.093 122.820 -0.002 0.000 2.195 45 A HA 0.202 4.521 4.320 -0.001 0.000 0.210 45 A C 1.263 178.846 177.584 -0.003 0.000 1.165 45 A CA 0.402 52.438 52.037 -0.002 0.000 0.806 45 A CB -0.031 18.968 19.000 -0.002 0.000 0.847 45 A HN 0.500 nan 8.150 nan 0.000 0.482 46 E N -0.633 119.565 120.200 -0.004 0.000 2.492 46 E HA 0.195 4.544 4.350 -0.001 0.000 0.266 46 E C 1.390 177.988 176.600 -0.004 0.000 1.047 46 E CA 0.937 57.334 56.400 -0.005 0.000 0.968 46 E CB 0.092 29.790 29.700 -0.004 0.000 0.960 46 E HN 0.641 nan 8.360 nan 0.000 0.452 47 G N 2.956 111.753 108.800 -0.005 0.000 3.909 47 G HA2 -0.512 3.447 3.960 -0.001 0.000 0.218 47 G HA3 -0.512 3.447 3.960 -0.001 0.000 0.218 47 G C 1.334 176.232 174.900 -0.003 0.000 1.404 47 G CA 1.466 46.564 45.100 -0.004 0.000 0.905 47 G HN 0.818 nan 8.290 nan 0.000 0.589 48 K N 0.094 120.493 120.400 -0.002 0.000 2.228 48 K HA 0.270 4.590 4.320 -0.001 0.000 0.205 48 K C 3.475 180.073 176.600 -0.003 0.000 1.045 48 K CA 3.688 59.974 56.287 -0.001 0.000 0.931 48 K CB -1.252 31.248 32.500 -0.001 0.000 0.727 48 K HN 2.058 nan 8.250 nan 0.000 0.458 49 I N 0.880 121.447 120.570 -0.006 0.000 2.201 49 I HA 0.013 4.182 4.170 -0.001 0.000 0.233 49 I C 2.583 178.692 176.117 -0.013 0.000 1.067 49 I CA 1.694 62.988 61.300 -0.010 0.000 1.354 49 I CB -1.147 36.846 38.000 -0.011 0.000 1.108 49 I HN 0.475 nan 8.210 nan 0.000 0.411 50 R N 0.735 121.227 120.500 -0.013 0.000 2.134 50 R HA -0.218 4.121 4.340 -0.001 0.000 0.248 50 R C 2.488 178.778 176.300 -0.015 0.000 1.143 50 R CA 1.752 57.842 56.100 -0.016 0.000 0.957 50 R CB -1.155 29.138 30.300 -0.012 0.000 0.867 50 R HN 0.746 nan 8.270 nan 0.000 0.441 51 G N -0.265 108.530 108.800 -0.008 0.000 2.550 51 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.222 51 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.222 51 G C 1.234 176.131 174.900 -0.005 0.000 1.113 51 G CA 1.734 46.833 45.100 -0.003 0.000 0.748 51 G HN 0.369 nan 8.290 nan 0.000 0.585 52 T N 0.472 115.018 114.554 -0.013 0.000 2.901 52 T HA 0.086 4.436 4.350 -0.001 0.000 0.252 52 T C 2.263 176.930 174.700 -0.054 0.000 1.035 52 T CA 0.623 62.710 62.100 -0.022 0.000 1.142 52 T CB -0.261 68.596 68.868 -0.017 0.000 0.869 52 T HN 0.212 nan 8.240 nan 0.000 0.442 53 L N 1.347 122.539 121.223 -0.050 0.000 1.976 53 L HA -0.194 4.145 4.340 -0.001 0.000 0.223 53 L C 2.292 179.111 176.870 -0.085 0.000 1.081 53 L CA 1.824 56.624 54.840 -0.066 0.000 0.784 53 L CB -0.617 41.414 42.059 -0.046 0.000 0.896 53 L HN 0.202 nan 8.230 nan 0.000 0.438 54 L N -0.801 120.387 121.223 -0.058 0.000 1.990 54 L HA -0.273 4.067 4.340 -0.001 0.000 0.213 54 L C 2.656 179.481 176.870 -0.075 0.000 1.072 54 L CA 1.615 56.422 54.840 -0.054 0.000 0.755 54 L CB -0.915 41.129 42.059 -0.025 0.000 0.889 54 L HN 0.486 nan 8.230 nan 0.000 0.432 55 L N -0.478 120.711 121.223 -0.056 0.000 1.997 55 L HA -0.278 4.062 4.340 -0.001 0.000 0.216 55 L C 2.534 179.251 176.870 -0.254 0.000 1.074 55 L CA 2.344 57.160 54.840 -0.041 0.000 0.763 55 L CB -0.676 41.391 42.059 0.013 0.000 0.890 55 L HN 0.176 nan 8.230 nan 0.000 0.434 56 S N -0.350 115.153 115.700 -0.328 0.000 2.336 56 S HA -0.146 4.323 4.470 -0.001 0.000 0.214 56 S C 1.843 176.119 174.600 -0.540 0.000 1.032 56 S CA 1.324 59.175 58.200 -0.582 0.000 1.001 56 S CB -0.786 62.229 63.200 -0.309 0.000 0.953 56 S HN 0.378 nan 8.310 nan 0.000 0.430 57 L N 1.926 122.982 121.223 -0.278 0.000 2.198 57 L HA -0.284 4.055 4.340 -0.001 0.000 0.218 57 L C 2.411 179.183 176.870 -0.163 0.000 1.084 57 L CA 1.655 56.386 54.840 -0.183 0.000 0.779 57 L CB -1.228 40.766 42.059 -0.110 0.000 0.890 57 L HN 0.355 nan 8.230 nan 0.000 0.439 58 A N 0.289 123.005 122.820 -0.174 0.000 1.836 58 A HA -0.231 4.089 4.320 -0.001 0.000 0.215 58 A C 1.642 179.207 177.584 -0.032 0.000 1.214 58 A CA 2.047 54.052 52.037 -0.052 0.000 0.636 58 A CB -1.196 17.843 19.000 0.065 0.000 0.847 58 A HN 0.487 nan 8.150 nan 0.000 0.451 59 F N -1.729 118.206 119.950 -0.024 0.000 2.701 59 F HA 0.562 5.089 4.527 -0.000 0.000 0.295 59 F C 1.870 177.623 175.800 -0.077 0.000 1.165 59 F CA 0.394 58.367 58.000 -0.046 0.000 1.399 59 F CB -0.918 38.073 39.000 -0.015 0.000 0.996 59 F HN 0.249 nan 8.300 nan 0.000 0.513 60 M N -0.256 119.259 119.600 -0.142 0.000 2.171 60 M HA 0.046 4.526 4.480 -0.001 0.000 0.260 60 M C 2.150 178.396 176.300 -0.090 0.000 1.087 60 M CA 1.630 56.866 55.300 -0.107 0.000 1.154 60 M CB -1.038 31.488 32.600 -0.123 0.000 1.331 60 M HN 0.207 nan 8.290 nan 0.000 0.431 61 E N 0.880 121.036 120.200 -0.073 0.000 2.331 61 E HA -0.083 4.266 4.350 -0.001 0.000 0.199 61 E C 2.237 178.800 176.600 -0.061 0.000 1.008 61 E CA 1.319 57.686 56.400 -0.054 0.000 0.843 61 E CB -0.391 29.292 29.700 -0.029 0.000 0.761 61 E HN 0.765 nan 8.360 nan 0.000 0.507 62 A N 1.238 124.019 122.820 -0.064 0.000 1.841 62 A HA -0.174 4.146 4.320 -0.001 0.000 0.214 62 A C 1.999 179.243 177.584 -0.566 0.000 1.195 62 A CA 1.439 53.411 52.037 -0.108 0.000 0.611 62 A CB -0.573 18.448 19.000 0.036 0.000 0.835 62 A HN 0.264 nan 8.150 nan 0.000 0.443 63 L N -0.082 120.664 121.223 -0.795 0.000 2.675 63 L HA 0.124 4.463 4.340 -0.001 0.000 0.238 63 L C 1.627 178.238 176.870 -0.432 0.000 1.155 63 L CA 1.736 55.885 54.840 -1.151 0.000 0.881 63 L CB -1.941 39.709 42.059 -0.681 0.000 1.008 63 L HN 0.423 nan 8.230 nan 0.000 0.443 64 T N -2.424 111.985 114.554 -0.241 0.000 3.033 64 T HA 0.090 4.440 4.350 -0.001 0.000 0.248 64 T C 1.795 176.488 174.700 -0.013 0.000 1.040 64 T CA 0.764 62.812 62.100 -0.086 0.000 1.133 64 T CB -0.573 68.263 68.868 -0.054 0.000 0.895 64 T HN 0.496 nan 8.240 nan 0.000 0.465 65 I N -1.769 118.803 120.570 0.004 0.000 2.394 65 I HA -0.023 4.146 4.170 -0.001 0.000 0.251 65 I C 2.266 178.510 176.117 0.213 0.000 1.136 65 I CA 0.932 62.292 61.300 0.100 0.000 1.425 65 I CB -0.882 37.185 38.000 0.112 0.000 1.079 65 I HN -0.044 nan 8.210 nan 0.000 0.425 66 Y N 2.641 122.957 120.300 0.028 0.000 2.132 66 Y HA -0.206 4.344 4.550 -0.000 0.000 0.280 66 Y C 2.775 178.687 175.900 0.020 0.000 1.193 66 Y CA 1.154 59.268 58.100 0.023 0.000 1.157 66 Y CB -1.624 36.849 38.460 0.022 0.000 0.966 66 Y HN 0.306 nan 8.280 nan 0.000 0.511 67 G N -0.629 108.289 108.800 0.196 0.000 2.424 67 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.214 67 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.214 67 G C 1.714 176.665 174.900 0.086 0.000 1.202 67 G CA 0.730 45.895 45.100 0.109 0.000 0.793 67 G HN 0.354 nan 8.290 nan 0.000 0.534 68 L N 0.907 122.179 121.223 0.081 0.000 2.151 68 L HA -0.114 4.225 4.340 -0.001 0.000 0.215 68 L C 2.805 179.722 176.870 0.078 0.000 1.084 68 L CA 1.448 56.330 54.840 0.071 0.000 0.764 68 L CB -0.608 41.490 42.059 0.065 0.000 0.891 68 L HN 0.092 nan 8.230 nan 0.000 0.435 69 V N -1.302 118.666 119.914 0.090 0.000 2.237 69 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 69 V C 2.365 178.495 176.094 0.060 0.000 1.046 69 V CA 1.812 64.156 62.300 0.075 0.000 1.007 69 V CB -0.218 31.648 31.823 0.071 0.000 0.638 69 V HN 0.327 nan 8.190 nan 0.000 0.445 70 V N 0.150 120.097 119.914 0.056 0.000 2.970 70 V HA -0.113 4.007 4.120 -0.001 0.000 0.260 70 V C 2.466 178.579 176.094 0.031 0.000 1.100 70 V CA 1.296 63.618 62.300 0.037 0.000 1.122 70 V CB -0.911 30.933 31.823 0.035 0.000 0.721 70 V HN 0.540 nan 8.190 nan 0.000 0.483 71 A N 0.420 123.265 122.820 0.040 0.000 1.873 71 A HA -0.099 4.221 4.320 -0.001 0.000 0.215 71 A C 2.126 179.724 177.584 0.022 0.000 1.186 71 A CA 1.665 53.718 52.037 0.027 0.000 0.616 71 A CB -0.357 18.666 19.000 0.039 0.000 0.823 71 A HN 0.511 nan 8.150 nan 0.000 0.442 72 L N -1.219 120.042 121.223 0.064 0.000 2.307 72 L HA 0.058 4.397 4.340 -0.001 0.000 0.211 72 L C 2.856 179.785 176.870 0.098 0.000 1.099 72 L CA 0.661 55.573 54.840 0.119 0.000 0.816 72 L CB -0.401 41.774 42.059 0.193 0.000 0.952 72 L HN 0.378 nan 8.230 nan 0.000 0.455 73 A N 0.542 123.401 122.820 0.064 0.000 2.015 73 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 73 A C 2.402 179.996 177.584 0.017 0.000 1.163 73 A CA 1.767 53.832 52.037 0.047 0.000 0.646 73 A CB -0.850 18.170 19.000 0.033 0.000 0.806 73 A HN 0.288 nan 8.150 nan 0.000 0.448 74 L N -1.635 119.583 121.223 -0.008 0.000 2.270 74 L HA 0.334 4.674 4.340 -0.001 0.000 0.210 74 L C 2.456 179.273 176.870 -0.088 0.000 1.104 74 L CA 1.878 56.697 54.840 -0.036 0.000 0.804 74 L CB -1.355 40.684 42.059 -0.034 0.000 0.937 74 L HN 0.471 nan 8.230 nan 0.000 0.450 75 L N -1.582 119.553 121.223 -0.146 0.000 2.062 75 L HA 0.179 4.518 4.340 -0.001 0.000 0.202 75 L C 2.017 178.607 176.870 -0.466 0.000 1.079 75 L CA 2.156 56.765 54.840 -0.384 0.000 0.755 75 L CB -0.461 41.270 42.059 -0.546 0.000 0.913 75 L HN 0.330 nan 8.230 nan 0.000 0.445 76 F N -1.011 118.942 119.950 0.006 0.000 2.678 76 F HA 0.427 4.953 4.527 -0.001 0.000 0.305 76 F C 1.595 177.397 175.800 0.004 0.000 1.090 76 F CA 0.361 58.364 58.000 0.005 0.000 1.272 76 F CB -0.284 38.719 39.000 0.005 0.000 1.060 76 F HN 0.144 nan 8.300 nan 0.000 0.576 77 A N -0.492 122.399 122.820 0.120 0.000 2.545 77 A HA 0.290 4.609 4.320 -0.001 0.000 0.263 77 A C 0.916 178.519 177.584 0.032 0.000 1.202 77 A CA 0.242 52.323 52.037 0.075 0.000 0.959 77 A CB -1.486 17.553 19.000 0.065 0.000 1.124 77 A HN 0.209 nan 8.150 nan 0.000 0.543 78 N N 2.117 120.822 118.700 0.008 0.000 2.293 78 N HA 0.387 5.126 4.740 -0.001 0.000 0.253 78 N C -1.636 173.874 175.510 -0.001 0.000 1.248 78 N CA 0.423 53.466 53.050 -0.012 0.000 0.845 78 N CB -0.539 37.926 38.487 -0.037 0.000 1.073 78 N HN 0.448 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 63.099 63.100 -0.001 0.000 0.800 79 P CB 0.000 31.700 31.700 0.000 0.000 0.726