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_V 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 0.118 nan 4.420 nan 0.000 0.222 3 P C 2.018 179.312 177.300 -0.009 0.000 1.147 3 P CA 2.358 65.453 63.100 -0.008 0.000 0.790 3 P CB -0.668 31.029 31.700 -0.005 0.000 0.780 4 L N -0.699 120.519 121.223 -0.008 0.000 1.994 4 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 4 L C 2.682 179.546 176.870 -0.010 0.000 1.071 4 L CA 2.338 57.173 54.840 -0.008 0.000 0.745 4 L CB -2.224 39.831 42.059 -0.006 0.000 0.892 4 L HN -0.094 nan 8.230 nan 0.000 0.431 5 I N -0.058 120.506 120.570 -0.010 0.000 2.368 5 I HA 0.159 4.328 4.170 -0.001 0.000 0.238 5 I C 2.983 179.092 176.117 -0.014 0.000 1.076 5 I CA 1.318 62.611 61.300 -0.011 0.000 1.397 5 I CB -1.029 36.965 38.000 -0.009 0.000 1.141 5 I HN 0.235 nan 8.210 nan 0.000 0.430 6 A N 0.759 123.571 122.820 -0.014 0.000 1.986 6 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 6 A C 2.390 179.959 177.584 -0.024 0.000 1.171 6 A CA 2.127 54.154 52.037 -0.017 0.000 0.640 6 A CB -1.119 17.873 19.000 -0.014 0.000 0.811 6 A HN 0.441 nan 8.150 nan 0.000 0.451 7 A N -0.079 122.728 122.820 -0.023 0.000 1.822 7 A HA 0.205 4.525 4.320 -0.001 0.000 0.214 7 A C 2.563 180.127 177.584 -0.034 0.000 1.245 7 A CA 2.199 54.218 52.037 -0.031 0.000 0.608 7 A CB -1.519 17.466 19.000 -0.024 0.000 0.896 7 A HN 1.295 nan 8.150 nan 0.000 0.457 8 A N -0.628 122.176 122.820 -0.027 0.000 1.985 8 A HA -0.268 4.052 4.320 -0.001 0.000 0.223 8 A C 2.489 180.056 177.584 -0.027 0.000 1.189 8 A CA 2.987 55.008 52.037 -0.025 0.000 0.658 8 A CB -1.328 17.662 19.000 -0.018 0.000 0.820 8 A HN 0.849 nan 8.150 nan 0.000 0.464 9 S N -0.405 115.280 115.700 -0.024 0.000 2.365 9 S HA -0.216 4.253 4.470 -0.001 0.000 0.221 9 S C 2.098 176.679 174.600 -0.031 0.000 1.037 9 S CA 3.106 61.292 58.200 -0.023 0.000 1.060 9 S CB -1.168 62.020 63.200 -0.020 0.000 0.974 9 S HN 1.281 nan 8.310 nan 0.000 0.427 10 V N 0.850 120.741 119.914 -0.039 0.000 2.370 10 V HA -0.146 3.973 4.120 -0.001 0.000 0.252 10 V C 2.290 178.346 176.094 -0.062 0.000 1.068 10 V CA 1.853 64.122 62.300 -0.052 0.000 1.061 10 V CB -1.087 30.696 31.823 -0.068 0.000 0.656 10 V HN 0.513 nan 8.190 nan 0.000 0.455 11 I N 1.254 121.786 120.570 -0.063 0.000 2.072 11 I HA -0.156 4.014 4.170 -0.001 0.000 0.235 11 I C 3.006 179.098 176.117 -0.042 0.000 1.058 11 I CA 2.090 63.352 61.300 -0.063 0.000 1.320 11 I CB -1.683 36.283 38.000 -0.055 0.000 1.047 11 I HN 0.423 nan 8.210 nan 0.000 0.397 12 A N 1.121 123.922 122.820 -0.030 0.000 1.863 12 A HA -0.315 4.005 4.320 -0.001 0.000 0.218 12 A C 2.526 180.099 177.584 -0.019 0.000 1.233 12 A CA 3.229 55.253 52.037 -0.021 0.000 0.655 12 A CB -1.378 17.613 19.000 -0.016 0.000 0.839 12 A HN 0.513 nan 8.150 nan 0.000 0.454 13 A N -0.952 121.856 122.820 -0.020 0.000 1.997 13 A HA 0.021 4.340 4.320 -0.001 0.000 0.221 13 A C 2.452 180.026 177.584 -0.017 0.000 1.172 13 A CA 2.372 54.400 52.037 -0.016 0.000 0.645 13 A CB -1.604 17.387 19.000 -0.016 0.000 0.813 13 A HN 1.013 nan 8.150 nan 0.000 0.454 14 G N -0.316 108.467 108.800 -0.029 0.000 2.587 14 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.217 14 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.217 14 G C 1.660 176.551 174.900 -0.016 0.000 1.240 14 G CA 2.513 47.594 45.100 -0.031 0.000 0.794 14 G HN 1.242 nan 8.290 nan 0.000 0.580 15 L N 0.278 121.492 121.223 -0.016 0.000 2.275 15 L HA 0.605 4.945 4.340 -0.001 0.000 0.215 15 L C 2.819 179.688 176.870 -0.001 0.000 1.119 15 L CA 2.163 57.000 54.840 -0.006 0.000 0.790 15 L CB -1.560 40.494 42.059 -0.007 0.000 0.919 15 L HN 0.601 nan 8.230 nan 0.000 0.443 16 A N -0.895 121.924 122.820 -0.002 0.000 2.223 16 A HA 0.406 4.725 4.320 -0.001 0.000 0.222 16 A C 1.037 178.625 177.584 0.007 0.000 1.317 16 A CA 0.895 52.933 52.037 0.002 0.000 0.985 16 A CB -0.666 18.334 19.000 -0.000 0.000 0.858 16 A HN 0.751 nan 8.150 nan 0.000 0.496 17 V N -0.433 119.486 119.914 0.009 0.000 2.727 17 V HA 0.303 4.423 4.120 -0.001 0.000 0.336 17 V C 1.169 177.273 176.094 0.017 0.000 1.228 17 V CA 0.452 62.763 62.300 0.018 0.000 1.270 17 V CB 0.549 32.387 31.823 0.025 0.000 1.486 17 V HN 0.489 nan 8.190 nan 0.000 0.638 18 G N -0.269 108.538 108.800 0.012 0.000 3.651 18 G HA2 0.248 4.207 3.960 -0.001 0.000 0.279 18 G HA3 0.248 4.207 3.960 -0.001 0.000 0.279 18 G C 0.832 175.736 174.900 0.006 0.000 1.024 18 G CA 0.008 45.114 45.100 0.009 0.000 0.813 18 G HN 0.481 nan 8.290 nan 0.000 0.518 19 L N 0.019 121.247 121.223 0.008 0.000 2.375 19 L HA 0.164 4.504 4.340 -0.001 0.000 0.215 19 L C 2.929 179.801 176.870 0.003 0.000 1.108 19 L CA 0.759 55.602 54.840 0.005 0.000 0.830 19 L CB -0.182 41.882 42.059 0.008 0.000 0.959 19 L HN 0.226 nan 8.230 nan 0.000 0.457 20 A N 0.295 123.119 122.820 0.006 0.000 2.076 20 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 20 A C 2.574 180.151 177.584 -0.013 0.000 1.160 20 A CA 1.940 53.976 52.037 -0.002 0.000 0.653 20 A CB -0.429 18.577 19.000 0.009 0.000 0.801 20 A HN 0.420 nan 8.150 nan 0.000 0.455 21 S N -0.334 115.363 115.700 -0.006 0.000 2.371 21 S HA -0.058 4.412 4.470 -0.001 0.000 0.224 21 S C 2.062 176.655 174.600 -0.012 0.000 1.029 21 S CA 1.677 59.872 58.200 -0.009 0.000 0.978 21 S CB -0.954 62.244 63.200 -0.004 0.000 0.833 21 S HN 1.023 nan 8.310 nan 0.000 0.466 22 I N 2.034 122.598 120.570 -0.009 0.000 2.053 22 I HA 0.053 4.222 4.170 -0.001 0.000 0.227 22 I C 2.875 178.984 176.117 -0.013 0.000 1.017 22 I CA 2.488 63.783 61.300 -0.009 0.000 1.315 22 I CB -2.295 35.702 38.000 -0.005 0.000 1.036 22 I HN 0.525 nan 8.210 nan 0.000 0.386 23 G N 0.914 109.706 108.800 -0.013 0.000 2.672 23 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 23 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 23 G C 0.248 175.134 174.900 -0.023 0.000 1.238 23 G CA 1.653 46.743 45.100 -0.016 0.000 0.791 23 G HN 0.571 nan 8.290 nan 0.000 0.606 24 P HA -0.094 nan 4.420 nan 0.000 0.213 24 P C 2.205 179.484 177.300 -0.036 0.000 1.170 24 P CA 1.992 65.067 63.100 -0.042 0.000 0.902 24 P CB -0.713 30.955 31.700 -0.053 0.000 0.789 25 G N -0.250 108.532 108.800 -0.029 0.000 2.679 25 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.222 25 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.222 25 G C 1.711 176.597 174.900 -0.023 0.000 1.164 25 G CA 1.549 46.634 45.100 -0.024 0.000 0.769 25 G HN 0.208 nan 8.290 nan 0.000 0.610 26 V N 1.413 121.314 119.914 -0.021 0.000 2.237 26 V HA -0.037 4.083 4.120 -0.001 0.000 0.245 26 V C 3.046 179.126 176.094 -0.025 0.000 1.046 26 V CA 2.256 64.544 62.300 -0.020 0.000 1.007 26 V CB -1.186 30.627 31.823 -0.016 0.000 0.638 26 V HN 0.540 nan 8.190 nan 0.000 0.445 27 G N -1.138 107.645 108.800 -0.029 0.000 2.942 27 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.199 27 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.199 27 G C 1.641 176.514 174.900 -0.045 0.000 1.440 27 G CA 2.398 47.476 45.100 -0.036 0.000 0.815 27 G HN 0.593 nan 8.290 nan 0.000 0.675 28 Q N -0.566 119.198 119.800 -0.060 0.000 2.167 28 Q HA -0.289 4.050 4.340 -0.001 0.000 0.218 28 Q C 3.024 178.993 176.000 -0.053 0.000 1.033 28 Q CA 3.619 59.380 55.803 -0.070 0.000 0.918 28 Q CB -1.868 26.825 28.738 -0.075 0.000 1.019 28 Q HN 1.229 nan 8.270 nan 0.000 0.417 29 G N -0.196 108.580 108.800 -0.041 0.000 2.485 29 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.221 29 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.221 29 G C 1.878 176.761 174.900 -0.029 0.000 1.115 29 G CA 2.775 47.856 45.100 -0.032 0.000 0.751 29 G HN 1.122 nan 8.290 nan 0.000 0.567 30 T N -1.246 113.289 114.554 -0.030 0.000 2.809 30 T HA 0.295 4.644 4.350 -0.001 0.000 0.260 30 T C 2.617 177.299 174.700 -0.031 0.000 1.039 30 T CA 1.629 63.713 62.100 -0.027 0.000 1.141 30 T CB -0.444 68.409 68.868 -0.025 0.000 0.869 30 T HN 0.345 nan 8.240 nan 0.000 0.437 31 A N 2.491 125.287 122.820 -0.041 0.000 1.859 31 A HA 0.156 4.476 4.320 -0.001 0.000 0.217 31 A C 2.902 180.462 177.584 -0.041 0.000 1.198 31 A CA 2.743 54.752 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 0.903 nan 8.150 nan 0.000 0.446 32 A N -0.694 122.101 122.820 -0.042 0.000 1.859 32 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 32 A C 2.587 180.156 177.584 -0.026 0.000 1.209 32 A CA 2.668 54.685 52.037 -0.034 0.000 0.639 32 A CB -1.745 17.236 19.000 -0.032 0.000 0.835 32 A HN 1.047 nan 8.150 nan 0.000 0.450 33 G N -1.892 106.894 108.800 -0.024 0.000 2.529 33 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.219 33 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.219 33 G C 1.719 176.608 174.900 -0.018 0.000 1.177 33 G CA 2.509 47.598 45.100 -0.019 0.000 0.773 33 G HN 1.014 nan 8.290 nan 0.000 0.573 34 Q N -0.152 119.636 119.800 -0.020 0.000 2.291 34 Q HA 0.457 4.797 4.340 -0.001 0.000 0.205 34 Q C 2.673 178.662 176.000 -0.017 0.000 0.970 34 Q CA 1.965 57.758 55.803 -0.017 0.000 0.876 34 Q CB -0.518 28.209 28.738 -0.018 0.000 0.935 34 Q HN 0.768 nan 8.270 nan 0.000 0.455 35 A N -0.423 122.385 122.820 -0.020 0.000 1.878 35 A HA 0.140 4.459 4.320 -0.001 0.000 0.213 35 A C 2.464 180.039 177.584 -0.015 0.000 1.192 35 A CA 1.252 53.278 52.037 -0.019 0.000 0.619 35 A CB -0.558 18.428 19.000 -0.024 0.000 0.837 35 A HN 0.720 nan 8.150 nan 0.000 0.446 36 V N 0.487 120.392 119.914 -0.016 0.000 2.392 36 V HA -0.226 3.894 4.120 -0.001 0.000 0.249 36 V C 2.807 178.894 176.094 -0.011 0.000 1.059 36 V CA 3.152 65.444 62.300 -0.013 0.000 1.051 36 V CB -0.679 31.136 31.823 -0.013 0.000 0.658 36 V HN 0.749 nan 8.190 nan 0.000 0.455 37 E N -0.434 119.759 120.200 -0.011 0.000 2.046 37 E HA -0.083 4.266 4.350 -0.001 0.000 0.190 37 E C 2.239 178.834 176.600 -0.008 0.000 0.982 37 E CA 1.415 57.809 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 0.953 109.748 108.800 -0.009 0.000 2.513 38 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 38 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 38 G C 1.668 176.563 174.900 -0.007 0.000 1.160 38 G CA 1.403 46.498 45.100 -0.008 0.000 0.767 38 G HN 0.420 nan 8.290 nan 0.000 0.571 39 I N 2.110 122.675 120.570 -0.008 0.000 2.286 39 I HA -0.130 4.040 4.170 -0.001 0.000 0.248 39 I C 3.276 179.389 176.117 -0.006 0.000 1.115 39 I CA 0.770 62.066 61.300 -0.007 0.000 1.392 39 I CB -1.506 36.490 38.000 -0.008 0.000 1.065 39 I HN 0.270 nan 8.210 nan 0.000 0.418 40 A N 0.671 123.487 122.820 -0.006 0.000 1.917 40 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 40 A C 2.584 180.165 177.584 -0.005 0.000 1.182 40 A CA 2.172 54.206 52.037 -0.005 0.000 0.633 40 A CB -0.685 18.312 19.000 -0.006 0.000 0.819 40 A HN 0.373 nan 8.150 nan 0.000 0.448 41 R N -0.991 119.507 120.500 -0.005 0.000 2.070 41 R HA -0.076 4.263 4.340 -0.001 0.000 0.227 41 R C 0.117 176.415 176.300 -0.003 0.000 1.147 41 R CA 1.530 57.628 56.100 -0.004 0.000 0.924 41 R CB -0.123 30.174 30.300 -0.004 0.000 0.827 41 R HN 0.489 nan 8.270 nan 0.000 0.431 42 Q N -0.338 119.460 119.800 -0.004 0.000 2.560 42 Q HA 0.221 4.560 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 -1.602 54.199 55.803 -0.003 0.000 0.866 42 Q CB 1.985 30.721 28.738 -0.003 0.000 1.153 42 Q HN 0.205 nan 8.270 nan 0.000 0.530 43 P HA -0.109 nan 4.420 nan 0.000 0.226 43 P C 0.814 178.112 177.300 -0.003 0.000 1.153 43 P CA 1.050 64.148 63.100 -0.003 0.000 0.777 43 P CB 0.429 32.128 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 0.185 4.534 4.350 -0.001 0.000 0.195 44 E C 1.843 178.442 176.600 -0.002 0.000 1.047 44 E CA 0.887 57.285 56.400 -0.002 0.000 0.867 44 E CB -1.114 28.586 29.700 -0.001 0.000 0.858 44 E HN 0.286 nan 8.360 nan 0.000 0.513 45 A N 0.264 123.083 122.820 -0.002 0.000 2.238 45 A HA 0.209 4.529 4.320 -0.001 0.000 0.210 45 A C 1.241 178.823 177.584 -0.003 0.000 1.179 45 A CA 0.373 52.408 52.037 -0.002 0.000 0.827 45 A CB -0.028 18.971 19.000 -0.003 0.000 0.856 45 A HN 0.493 nan 8.150 nan 0.000 0.488 46 E N -0.587 119.611 120.200 -0.004 0.000 2.508 46 E HA 0.210 4.559 4.350 -0.001 0.000 0.266 46 E C 1.382 177.980 176.600 -0.004 0.000 1.010 46 E CA 0.932 57.330 56.400 -0.005 0.000 0.955 46 E CB 0.106 29.804 29.700 -0.004 0.000 0.946 46 E HN 0.630 nan 8.360 nan 0.000 0.454 47 G N 2.997 111.794 108.800 -0.005 0.000 3.909 47 G HA2 -0.510 3.450 3.960 -0.001 0.000 0.218 47 G HA3 -0.510 3.450 3.960 -0.001 0.000 0.218 47 G C 1.332 176.230 174.900 -0.003 0.000 1.404 47 G CA 1.427 46.525 45.100 -0.004 0.000 0.905 47 G HN 0.812 nan 8.290 nan 0.000 0.589 48 K N 0.113 120.512 120.400 -0.002 0.000 2.228 48 K HA 0.265 4.584 4.320 -0.001 0.000 0.205 48 K C 3.486 180.084 176.600 -0.004 0.000 1.045 48 K CA 3.707 59.993 56.287 -0.001 0.000 0.931 48 K CB -1.273 31.227 32.500 -0.001 0.000 0.727 48 K HN 2.064 nan 8.250 nan 0.000 0.458 49 I N 0.909 121.475 120.570 -0.006 0.000 2.201 49 I HA 0.001 4.170 4.170 -0.001 0.000 0.233 49 I C 2.587 178.696 176.117 -0.013 0.000 1.067 49 I CA 1.735 63.029 61.300 -0.010 0.000 1.354 49 I CB -1.160 36.834 38.000 -0.011 0.000 1.108 49 I HN 0.479 nan 8.210 nan 0.000 0.411 50 R N 0.715 121.207 120.500 -0.013 0.000 2.134 50 R HA -0.216 4.124 4.340 -0.001 0.000 0.248 50 R C 2.493 178.784 176.300 -0.015 0.000 1.143 50 R CA 1.744 57.834 56.100 -0.016 0.000 0.957 50 R CB -1.157 29.136 30.300 -0.012 0.000 0.867 50 R HN 0.750 nan 8.270 nan 0.000 0.441 51 G N -0.214 108.581 108.800 -0.008 0.000 2.545 51 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.222 51 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.222 51 G C 1.245 176.141 174.900 -0.006 0.000 1.126 51 G CA 1.762 46.861 45.100 -0.003 0.000 0.754 51 G HN 0.372 nan 8.290 nan 0.000 0.583 52 T N 0.489 115.035 114.554 -0.014 0.000 2.901 52 T HA 0.086 4.436 4.350 -0.001 0.000 0.252 52 T C 2.266 176.933 174.700 -0.054 0.000 1.035 52 T CA 0.637 62.723 62.100 -0.023 0.000 1.142 52 T CB -0.268 68.589 68.868 -0.019 0.000 0.869 52 T HN 0.215 nan 8.240 nan 0.000 0.442 53 L N 1.333 122.526 121.223 -0.050 0.000 1.976 53 L HA -0.194 4.146 4.340 -0.001 0.000 0.223 53 L C 2.300 179.119 176.870 -0.084 0.000 1.081 53 L CA 1.823 56.623 54.840 -0.066 0.000 0.784 53 L CB -0.614 41.417 42.059 -0.046 0.000 0.896 53 L HN 0.203 nan 8.230 nan 0.000 0.438 54 L N -0.795 120.393 121.223 -0.058 0.000 1.990 54 L HA -0.272 4.067 4.340 -0.001 0.000 0.213 54 L C 2.660 179.486 176.870 -0.072 0.000 1.072 54 L CA 1.602 56.410 54.840 -0.053 0.000 0.755 54 L CB -0.902 41.143 42.059 -0.024 0.000 0.889 54 L HN 0.486 nan 8.230 nan 0.000 0.432 55 L N -0.482 120.709 121.223 -0.054 0.000 1.997 55 L HA -0.275 4.064 4.340 -0.001 0.000 0.216 55 L C 2.532 179.253 176.870 -0.249 0.000 1.074 55 L CA 2.334 57.151 54.840 -0.039 0.000 0.763 55 L CB -0.668 41.399 42.059 0.013 0.000 0.890 55 L HN 0.171 nan 8.230 nan 0.000 0.434 56 S N -0.354 115.150 115.700 -0.326 0.000 2.336 56 S HA -0.142 4.328 4.470 -0.001 0.000 0.214 56 S C 1.841 176.125 174.600 -0.527 0.000 1.032 56 S CA 1.314 59.168 58.200 -0.576 0.000 1.001 56 S CB -0.779 62.235 63.200 -0.310 0.000 0.953 56 S HN 0.376 nan 8.310 nan 0.000 0.430 57 L N 1.937 122.996 121.223 -0.273 0.000 2.198 57 L HA -0.282 4.058 4.340 -0.001 0.000 0.218 57 L C 2.413 179.188 176.870 -0.160 0.000 1.084 57 L CA 1.654 56.386 54.840 -0.180 0.000 0.779 57 L CB -1.236 40.758 42.059 -0.108 0.000 0.890 57 L HN 0.354 nan 8.230 nan 0.000 0.439 58 A N 0.294 123.012 122.820 -0.169 0.000 1.836 58 A HA -0.231 4.088 4.320 -0.001 0.000 0.215 58 A C 1.657 179.226 177.584 -0.025 0.000 1.214 58 A CA 2.053 54.061 52.037 -0.047 0.000 0.636 58 A CB -1.200 17.842 19.000 0.071 0.000 0.847 58 A HN 0.488 nan 8.150 nan 0.000 0.451 59 F N -1.721 118.214 119.950 -0.025 0.000 2.701 59 F HA 0.555 5.081 4.527 -0.000 0.000 0.295 59 F C 1.904 177.656 175.800 -0.079 0.000 1.165 59 F CA 0.404 58.376 58.000 -0.047 0.000 1.399 59 F CB -0.929 38.060 39.000 -0.018 0.000 0.996 59 F HN 0.248 nan 8.300 nan 0.000 0.513 60 M N -0.221 119.295 119.600 -0.139 0.000 2.171 60 M HA 0.034 4.513 4.480 -0.001 0.000 0.260 60 M C 2.164 178.411 176.300 -0.088 0.000 1.087 60 M CA 1.674 56.911 55.300 -0.105 0.000 1.154 60 M CB -1.055 31.472 32.600 -0.122 0.000 1.331 60 M HN 0.212 nan 8.290 nan 0.000 0.431 61 E N 0.850 121.007 120.200 -0.071 0.000 2.331 61 E HA -0.093 4.256 4.350 -0.001 0.000 0.199 61 E C 2.248 178.812 176.600 -0.060 0.000 1.008 61 E CA 1.338 57.707 56.400 -0.052 0.000 0.843 61 E CB -0.392 29.292 29.700 -0.027 0.000 0.761 61 E HN 0.767 nan 8.360 nan 0.000 0.507 62 A N 1.196 123.978 122.820 -0.064 0.000 1.841 62 A HA -0.173 4.147 4.320 -0.001 0.000 0.214 62 A C 1.993 179.233 177.584 -0.572 0.000 1.195 62 A CA 1.421 53.392 52.037 -0.111 0.000 0.611 62 A CB -0.524 18.492 19.000 0.026 0.000 0.835 62 A HN 0.261 nan 8.150 nan 0.000 0.443 63 L N -0.202 120.552 121.223 -0.781 0.000 2.675 63 L HA 0.150 4.489 4.340 -0.001 0.000 0.239 63 L C 1.599 178.222 176.870 -0.411 0.000 1.151 63 L CA 1.664 55.838 54.840 -1.109 0.000 0.905 63 L CB -1.862 39.795 42.059 -0.670 0.000 1.057 63 L HN 0.406 nan 8.230 nan 0.000 0.435 64 T N -2.405 112.011 114.554 -0.230 0.000 3.033 64 T HA 0.088 4.437 4.350 -0.001 0.000 0.248 64 T C 1.794 176.491 174.700 -0.005 0.000 1.040 64 T CA 0.786 62.838 62.100 -0.079 0.000 1.133 64 T CB -0.570 68.268 68.868 -0.050 0.000 0.895 64 T HN 0.490 nan 8.240 nan 0.000 0.465 65 I N -1.769 118.809 120.570 0.014 0.000 2.394 65 I HA -0.019 4.150 4.170 -0.001 0.000 0.251 65 I C 2.265 178.513 176.117 0.218 0.000 1.136 65 I CA 0.930 62.293 61.300 0.106 0.000 1.425 65 I CB -0.882 37.188 38.000 0.117 0.000 1.079 65 I HN -0.043 nan 8.210 nan 0.000 0.425 66 Y N 2.646 122.963 120.300 0.027 0.000 2.132 66 Y HA -0.200 4.350 4.550 -0.000 0.000 0.280 66 Y C 2.774 178.686 175.900 0.020 0.000 1.193 66 Y CA 1.138 59.251 58.100 0.023 0.000 1.157 66 Y CB -1.619 36.854 38.460 0.022 0.000 0.966 66 Y HN 0.303 nan 8.280 nan 0.000 0.511 67 G N -0.620 108.298 108.800 0.197 0.000 2.424 67 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.214 67 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.214 67 G C 1.713 176.665 174.900 0.086 0.000 1.202 67 G CA 0.732 45.898 45.100 0.110 0.000 0.793 67 G HN 0.354 nan 8.290 nan 0.000 0.534 68 L N 0.923 122.195 121.223 0.082 0.000 2.137 68 L HA -0.106 4.233 4.340 -0.001 0.000 0.213 68 L C 2.811 179.727 176.870 0.077 0.000 1.085 68 L CA 1.422 56.305 54.840 0.071 0.000 0.760 68 L CB -0.605 41.494 42.059 0.066 0.000 0.893 68 L HN 0.090 nan 8.230 nan 0.000 0.434 69 V N -1.256 118.711 119.914 0.088 0.000 2.237 69 V HA -0.277 3.843 4.120 -0.001 0.000 0.245 69 V C 2.368 178.497 176.094 0.058 0.000 1.046 69 V CA 1.850 64.194 62.300 0.073 0.000 1.007 69 V CB -0.238 31.625 31.823 0.067 0.000 0.638 69 V HN 0.335 nan 8.190 nan 0.000 0.445 70 V N 0.099 120.045 119.914 0.054 0.000 2.970 70 V HA -0.102 4.017 4.120 -0.001 0.000 0.260 70 V C 2.462 178.574 176.094 0.030 0.000 1.100 70 V CA 1.282 63.603 62.300 0.035 0.000 1.122 70 V CB -0.910 30.933 31.823 0.033 0.000 0.721 70 V HN 0.538 nan 8.190 nan 0.000 0.483 71 A N 0.472 123.316 122.820 0.040 0.000 1.873 71 A HA -0.098 4.221 4.320 -0.001 0.000 0.215 71 A C 2.133 179.730 177.584 0.022 0.000 1.186 71 A CA 1.670 53.723 52.037 0.027 0.000 0.616 71 A CB -0.372 18.651 19.000 0.039 0.000 0.823 71 A HN 0.508 nan 8.150 nan 0.000 0.442 72 L N -1.155 120.106 121.223 0.063 0.000 2.270 72 L HA 0.042 4.382 4.340 -0.001 0.000 0.210 72 L C 2.875 179.803 176.870 0.097 0.000 1.104 72 L CA 0.675 55.587 54.840 0.119 0.000 0.804 72 L CB -0.416 41.756 42.059 0.190 0.000 0.937 72 L HN 0.380 nan 8.230 nan 0.000 0.450 73 A N 0.519 123.376 122.820 0.063 0.000 2.015 73 A HA -0.046 4.274 4.320 -0.001 0.000 0.219 73 A C 2.399 179.993 177.584 0.017 0.000 1.163 73 A CA 1.812 53.877 52.037 0.046 0.000 0.646 73 A CB -0.869 18.150 19.000 0.032 0.000 0.806 73 A HN 0.293 nan 8.150 nan 0.000 0.448 74 L N -1.687 119.531 121.223 -0.008 0.000 2.270 74 L HA 0.346 4.685 4.340 -0.001 0.000 0.210 74 L C 2.450 179.268 176.870 -0.088 0.000 1.104 74 L CA 1.856 56.675 54.840 -0.036 0.000 0.804 74 L CB -1.335 40.704 42.059 -0.034 0.000 0.937 74 L HN 0.469 nan 8.230 nan 0.000 0.450 75 L N -1.614 119.523 121.223 -0.144 0.000 2.062 75 L HA 0.192 4.532 4.340 -0.001 0.000 0.202 75 L C 2.007 178.597 176.870 -0.468 0.000 1.079 75 L CA 2.139 56.750 54.840 -0.381 0.000 0.755 75 L CB -0.441 41.294 42.059 -0.539 0.000 0.913 75 L HN 0.329 nan 8.230 nan 0.000 0.445 76 F N -1.003 118.950 119.950 0.005 0.000 2.678 76 F HA 0.429 4.956 4.527 -0.001 0.000 0.305 76 F C 1.587 177.389 175.800 0.003 0.000 1.090 76 F CA 0.358 58.361 58.000 0.004 0.000 1.272 76 F CB -0.281 38.721 39.000 0.005 0.000 1.060 76 F HN 0.140 nan 8.300 nan 0.000 0.576 77 A N -0.458 122.435 122.820 0.121 0.000 2.571 77 A HA 0.295 4.615 4.320 -0.001 0.000 0.274 77 A C 0.895 178.498 177.584 0.032 0.000 1.196 77 A CA 0.226 52.307 52.037 0.074 0.000 0.957 77 A CB -1.504 17.535 19.000 0.064 0.000 1.150 77 A HN 0.209 nan 8.150 nan 0.000 0.539 78 N N 2.134 120.839 118.700 0.009 0.000 2.293 78 N HA 0.391 5.131 4.740 -0.001 0.000 0.253 78 N C -1.627 173.883 175.510 -0.000 0.000 1.248 78 N CA 0.390 53.434 53.050 -0.011 0.000 0.845 78 N CB -0.522 37.943 38.487 -0.037 0.000 1.073 78 N HN 0.451 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