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_E 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 0.095 nan 4.420 nan 0.000 0.220 3 P C 2.030 179.325 177.300 -0.009 0.000 1.148 3 P CA 2.450 65.545 63.100 -0.008 0.000 0.803 3 P CB -0.709 30.988 31.700 -0.005 0.000 0.782 4 L N -0.709 120.510 121.223 -0.007 0.000 1.994 4 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 4 L C 2.698 179.561 176.870 -0.010 0.000 1.071 4 L CA 2.384 57.220 54.840 -0.008 0.000 0.745 4 L CB -2.233 39.822 42.059 -0.006 0.000 0.892 4 L HN -0.090 nan 8.230 nan 0.000 0.431 5 I N -0.093 120.471 120.570 -0.010 0.000 2.368 5 I HA 0.160 4.329 4.170 -0.001 0.000 0.238 5 I C 2.969 179.077 176.117 -0.014 0.000 1.076 5 I CA 1.320 62.614 61.300 -0.011 0.000 1.397 5 I CB -1.002 36.993 38.000 -0.009 0.000 1.141 5 I HN 0.233 nan 8.210 nan 0.000 0.430 6 A N 0.700 123.511 122.820 -0.014 0.000 2.032 6 A HA -0.133 4.186 4.320 -0.001 0.000 0.221 6 A C 2.370 179.940 177.584 -0.024 0.000 1.165 6 A CA 2.006 54.033 52.037 -0.017 0.000 0.645 6 A CB -1.062 17.929 19.000 -0.014 0.000 0.807 6 A HN 0.437 nan 8.150 nan 0.000 0.453 7 A N -0.042 122.764 122.820 -0.023 0.000 1.822 7 A HA 0.233 4.553 4.320 -0.001 0.000 0.214 7 A C 2.555 180.118 177.584 -0.035 0.000 1.245 7 A CA 2.050 54.068 52.037 -0.031 0.000 0.608 7 A CB -1.511 17.474 19.000 -0.025 0.000 0.896 7 A HN 1.259 nan 8.150 nan 0.000 0.457 8 A N -0.545 122.259 122.820 -0.027 0.000 1.954 8 A HA -0.279 4.040 4.320 -0.001 0.000 0.222 8 A C 2.495 180.062 177.584 -0.027 0.000 1.199 8 A CA 3.038 55.060 52.037 -0.026 0.000 0.657 8 A CB -1.364 17.625 19.000 -0.018 0.000 0.823 8 A HN 0.856 nan 8.150 nan 0.000 0.463 9 S N -0.434 115.251 115.700 -0.025 0.000 2.365 9 S HA -0.222 4.247 4.470 -0.001 0.000 0.221 9 S C 2.087 176.669 174.600 -0.031 0.000 1.037 9 S CA 3.159 61.345 58.200 -0.024 0.000 1.060 9 S CB -1.169 62.019 63.200 -0.020 0.000 0.974 9 S HN 1.292 nan 8.310 nan 0.000 0.427 10 V N 0.682 120.572 119.914 -0.039 0.000 2.453 10 V HA -0.130 3.989 4.120 -0.001 0.000 0.252 10 V C 2.280 178.336 176.094 -0.064 0.000 1.068 10 V CA 1.777 64.046 62.300 -0.052 0.000 1.070 10 V CB -1.051 30.731 31.823 -0.068 0.000 0.664 10 V HN 0.509 nan 8.190 nan 0.000 0.461 11 I N 1.226 121.758 120.570 -0.063 0.000 2.094 11 I HA -0.136 4.034 4.170 -0.001 0.000 0.234 11 I C 2.989 179.081 176.117 -0.042 0.000 1.063 11 I CA 2.027 63.290 61.300 -0.063 0.000 1.328 11 I CB -1.653 36.313 38.000 -0.055 0.000 1.058 11 I HN 0.417 nan 8.210 nan 0.000 0.400 12 A N 1.149 123.951 122.820 -0.031 0.000 1.863 12 A HA -0.307 4.012 4.320 -0.001 0.000 0.218 12 A C 2.528 180.100 177.584 -0.020 0.000 1.233 12 A CA 3.177 55.201 52.037 -0.021 0.000 0.655 12 A CB -1.383 17.607 19.000 -0.016 0.000 0.839 12 A HN 0.501 nan 8.150 nan 0.000 0.454 13 A N -0.947 121.861 122.820 -0.020 0.000 1.997 13 A HA 0.013 4.333 4.320 -0.001 0.000 0.221 13 A C 2.443 180.016 177.584 -0.017 0.000 1.172 13 A CA 2.382 54.409 52.037 -0.016 0.000 0.645 13 A CB -1.603 17.388 19.000 -0.016 0.000 0.813 13 A HN 1.012 nan 8.150 nan 0.000 0.454 14 G N -0.326 108.456 108.800 -0.029 0.000 2.587 14 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.217 14 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.217 14 G C 1.660 176.550 174.900 -0.016 0.000 1.240 14 G CA 2.490 47.571 45.100 -0.032 0.000 0.794 14 G HN 1.240 nan 8.290 nan 0.000 0.580 15 L N 0.292 121.505 121.223 -0.017 0.000 2.275 15 L HA 0.604 4.944 4.340 -0.001 0.000 0.215 15 L C 2.814 179.684 176.870 -0.001 0.000 1.119 15 L CA 2.160 56.996 54.840 -0.006 0.000 0.790 15 L CB -1.564 40.490 42.059 -0.008 0.000 0.919 15 L HN 0.598 nan 8.230 nan 0.000 0.443 16 A N -0.896 121.923 122.820 -0.002 0.000 2.223 16 A HA 0.406 4.725 4.320 -0.001 0.000 0.222 16 A C 1.035 178.622 177.584 0.006 0.000 1.317 16 A CA 0.904 52.942 52.037 0.001 0.000 0.985 16 A CB -0.670 18.330 19.000 -0.001 0.000 0.858 16 A HN 0.760 nan 8.150 nan 0.000 0.496 17 V N -0.475 119.445 119.914 0.009 0.000 2.727 17 V HA 0.288 4.407 4.120 -0.001 0.000 0.336 17 V C 1.195 177.299 176.094 0.016 0.000 1.228 17 V CA 0.443 62.754 62.300 0.017 0.000 1.270 17 V CB 0.556 32.393 31.823 0.024 0.000 1.486 17 V HN 0.490 nan 8.190 nan 0.000 0.638 18 G N -0.282 108.525 108.800 0.011 0.000 3.575 18 G HA2 0.234 4.194 3.960 -0.001 0.000 0.273 18 G HA3 0.234 4.194 3.960 -0.001 0.000 0.273 18 G C 0.867 175.771 174.900 0.006 0.000 1.053 18 G CA 0.013 45.118 45.100 0.009 0.000 0.803 18 G HN 0.483 nan 8.290 nan 0.000 0.528 19 L N 0.041 121.269 121.223 0.007 0.000 2.375 19 L HA 0.154 4.494 4.340 -0.001 0.000 0.215 19 L C 2.946 179.817 176.870 0.002 0.000 1.108 19 L CA 0.761 55.604 54.840 0.005 0.000 0.830 19 L CB -0.213 41.850 42.059 0.008 0.000 0.959 19 L HN 0.231 nan 8.230 nan 0.000 0.457 20 A N 0.306 123.129 122.820 0.005 0.000 2.076 20 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 20 A C 2.580 180.155 177.584 -0.014 0.000 1.160 20 A CA 1.951 53.986 52.037 -0.004 0.000 0.653 20 A CB -0.428 18.576 19.000 0.007 0.000 0.801 20 A HN 0.423 nan 8.150 nan 0.000 0.455 21 S N -0.326 115.369 115.700 -0.007 0.000 2.357 21 S HA -0.058 4.411 4.470 -0.001 0.000 0.221 21 S C 2.063 176.655 174.600 -0.013 0.000 1.031 21 S CA 1.716 59.910 58.200 -0.010 0.000 0.982 21 S CB -0.968 62.229 63.200 -0.004 0.000 0.853 21 S HN 1.033 nan 8.310 nan 0.000 0.458 22 I N 2.048 122.612 120.570 -0.009 0.000 2.053 22 I HA 0.050 4.220 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 2.502 63.797 61.300 -0.009 0.000 1.315 22 I CB -2.300 35.697 38.000 -0.005 0.000 1.036 22 I HN 0.527 nan 8.210 nan 0.000 0.386 23 G N 0.905 109.697 108.800 -0.013 0.000 2.672 23 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 23 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 23 G C 0.243 175.129 174.900 -0.023 0.000 1.238 23 G CA 1.664 46.755 45.100 -0.016 0.000 0.791 23 G HN 0.570 nan 8.290 nan 0.000 0.606 24 P HA -0.093 nan 4.420 nan 0.000 0.213 24 P C 2.200 179.478 177.300 -0.036 0.000 1.170 24 P CA 1.991 65.066 63.100 -0.042 0.000 0.902 24 P CB -0.696 30.972 31.700 -0.053 0.000 0.789 25 G N -0.231 108.551 108.800 -0.029 0.000 2.679 25 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.222 25 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.222 25 G C 1.707 176.593 174.900 -0.023 0.000 1.164 25 G CA 1.526 46.612 45.100 -0.024 0.000 0.769 25 G HN 0.201 nan 8.290 nan 0.000 0.610 26 V N 1.443 121.344 119.914 -0.021 0.000 2.237 26 V HA -0.048 4.072 4.120 -0.001 0.000 0.245 26 V C 3.052 179.132 176.094 -0.024 0.000 1.046 26 V CA 2.285 64.573 62.300 -0.019 0.000 1.007 26 V CB -1.222 30.592 31.823 -0.015 0.000 0.638 26 V HN 0.541 nan 8.190 nan 0.000 0.445 27 G N -1.148 107.635 108.800 -0.028 0.000 2.942 27 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.199 27 G HA3 -0.356 3.604 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 2.403 47.481 45.100 -0.035 0.000 0.815 27 G HN 0.605 nan 8.290 nan 0.000 0.675 28 Q N -0.544 119.221 119.800 -0.060 0.000 2.208 28 Q HA -0.275 4.064 4.340 -0.001 0.000 0.219 28 Q C 3.011 178.979 176.000 -0.052 0.000 1.027 28 Q CA 3.557 59.318 55.803 -0.070 0.000 0.925 28 Q CB -1.846 26.847 28.738 -0.076 0.000 1.006 28 Q HN 1.206 nan 8.270 nan 0.000 0.415 29 G N -0.184 108.592 108.800 -0.041 0.000 2.485 29 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.221 29 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.221 29 G C 1.874 176.757 174.900 -0.029 0.000 1.115 29 G CA 2.729 47.810 45.100 -0.031 0.000 0.751 29 G HN 1.085 nan 8.290 nan 0.000 0.567 30 T N -1.185 113.351 114.554 -0.030 0.000 2.809 30 T HA 0.285 4.634 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 1.660 63.744 62.100 -0.027 0.000 1.141 30 T CB -0.495 68.358 68.868 -0.025 0.000 0.869 30 T HN 0.349 nan 8.240 nan 0.000 0.437 31 A N 2.521 125.317 122.820 -0.040 0.000 1.859 31 A HA 0.125 4.444 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 2.854 54.863 52.037 -0.046 0.000 0.629 31 A CB -1.705 17.254 19.000 -0.068 0.000 0.830 31 A HN 0.926 nan 8.150 nan 0.000 0.446 32 A N -0.731 122.064 122.820 -0.041 0.000 1.859 32 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 32 A C 2.592 180.161 177.584 -0.026 0.000 1.209 32 A CA 2.660 54.677 52.037 -0.034 0.000 0.639 32 A CB -1.744 17.237 19.000 -0.032 0.000 0.835 32 A HN 1.054 nan 8.150 nan 0.000 0.450 33 G N -1.869 106.916 108.800 -0.024 0.000 2.529 33 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 33 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 33 G C 1.725 176.614 174.900 -0.018 0.000 1.177 33 G CA 2.549 47.637 45.100 -0.019 0.000 0.773 33 G HN 1.009 nan 8.290 nan 0.000 0.573 34 Q N -0.145 119.643 119.800 -0.019 0.000 2.291 34 Q HA 0.445 4.784 4.340 -0.001 0.000 0.205 34 Q C 2.686 178.675 176.000 -0.017 0.000 0.970 34 Q CA 1.996 57.789 55.803 -0.017 0.000 0.876 34 Q CB -0.534 28.193 28.738 -0.018 0.000 0.935 34 Q HN 0.776 nan 8.270 nan 0.000 0.455 35 A N -0.404 122.404 122.820 -0.020 0.000 1.878 35 A HA 0.134 4.454 4.320 -0.001 0.000 0.213 35 A C 2.472 180.047 177.584 -0.015 0.000 1.192 35 A CA 1.268 53.293 52.037 -0.019 0.000 0.619 35 A CB -0.568 18.418 19.000 -0.023 0.000 0.837 35 A HN 0.725 nan 8.150 nan 0.000 0.446 36 V N 0.474 120.379 119.914 -0.016 0.000 2.392 36 V HA -0.228 3.892 4.120 -0.001 0.000 0.249 36 V C 2.811 178.899 176.094 -0.011 0.000 1.059 36 V CA 3.161 65.453 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 0.749 nan 8.190 nan 0.000 0.455 37 E N -0.428 119.766 120.200 -0.011 0.000 2.046 37 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 37 E C 2.243 178.838 176.600 -0.008 0.000 0.982 37 E CA 1.429 57.824 56.400 -0.009 0.000 0.800 37 E CB -1.679 28.016 29.700 -0.009 0.000 0.756 37 E HN 0.724 nan 8.360 nan 0.000 0.449 38 G N 0.915 109.710 108.800 -0.009 0.000 2.513 38 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.219 38 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.219 38 G C 1.667 176.563 174.900 -0.007 0.000 1.160 38 G CA 1.384 46.480 45.100 -0.008 0.000 0.767 38 G HN 0.419 nan 8.290 nan 0.000 0.571 39 I N 2.098 122.664 120.570 -0.008 0.000 2.226 39 I HA -0.127 4.043 4.170 -0.001 0.000 0.245 39 I C 3.278 179.392 176.117 -0.006 0.000 1.100 39 I CA 0.763 62.059 61.300 -0.007 0.000 1.374 39 I CB -1.505 36.490 38.000 -0.008 0.000 1.057 39 I HN 0.269 nan 8.210 nan 0.000 0.413 40 A N 0.653 123.469 122.820 -0.006 0.000 1.927 40 A HA -0.282 4.037 4.320 -0.001 0.000 0.220 40 A C 2.582 180.164 177.584 -0.005 0.000 1.185 40 A CA 2.187 54.221 52.037 -0.005 0.000 0.639 40 A CB -0.684 18.313 19.000 -0.006 0.000 0.820 40 A HN 0.376 nan 8.150 nan 0.000 0.451 41 R N -1.008 119.489 120.500 -0.005 0.000 2.070 41 R HA -0.069 4.271 4.340 -0.001 0.000 0.227 41 R C 0.135 176.433 176.300 -0.003 0.000 1.147 41 R CA 1.507 57.605 56.100 -0.004 0.000 0.924 41 R CB -0.123 30.175 30.300 -0.004 0.000 0.827 41 R HN 0.484 nan 8.270 nan 0.000 0.431 42 Q N -0.273 119.525 119.800 -0.004 0.000 2.560 42 Q HA 0.218 4.558 4.340 -0.001 0.000 0.238 42 Q C -2.141 173.857 176.000 -0.003 0.000 1.079 42 Q CA -1.589 54.212 55.803 -0.003 0.000 0.866 42 Q CB 1.958 30.695 28.738 -0.003 0.000 1.153 42 Q HN 0.212 nan 8.270 nan 0.000 0.530 43 P HA -0.110 nan 4.420 nan 0.000 0.230 43 P C 0.807 178.105 177.300 -0.003 0.000 1.158 43 P CA 1.055 64.153 63.100 -0.003 0.000 0.769 43 P CB 0.424 32.122 31.700 -0.003 0.000 0.807 44 E N -0.316 119.883 120.200 -0.002 0.000 2.481 44 E HA 0.197 4.547 4.350 -0.001 0.000 0.195 44 E C 1.844 178.443 176.600 -0.002 0.000 1.047 44 E CA 0.863 57.262 56.400 -0.002 0.000 0.867 44 E CB -1.086 28.613 29.700 -0.001 0.000 0.858 44 E HN 0.283 nan 8.360 nan 0.000 0.513 45 A N 0.279 123.098 122.820 -0.002 0.000 2.238 45 A HA 0.209 4.528 4.320 -0.001 0.000 0.210 45 A C 1.243 178.825 177.584 -0.003 0.000 1.179 45 A CA 0.383 52.419 52.037 -0.002 0.000 0.827 45 A CB -0.038 18.961 19.000 -0.002 0.000 0.856 45 A HN 0.495 nan 8.150 nan 0.000 0.488 46 E N -0.611 119.587 120.200 -0.004 0.000 2.508 46 E HA 0.200 4.550 4.350 -0.001 0.000 0.266 46 E C 1.389 177.987 176.600 -0.004 0.000 1.010 46 E CA 0.939 57.337 56.400 -0.005 0.000 0.955 46 E CB 0.098 29.795 29.700 -0.004 0.000 0.946 46 E HN 0.637 nan 8.360 nan 0.000 0.454 47 G N 2.974 111.771 108.800 -0.005 0.000 3.909 47 G HA2 -0.511 3.448 3.960 -0.001 0.000 0.218 47 G HA3 -0.511 3.448 3.960 -0.001 0.000 0.218 47 G C 1.331 176.229 174.900 -0.003 0.000 1.404 47 G CA 1.441 46.539 45.100 -0.004 0.000 0.905 47 G HN 0.816 nan 8.290 nan 0.000 0.589 48 K N 0.111 120.509 120.400 -0.002 0.000 2.228 48 K HA 0.267 4.586 4.320 -0.001 0.000 0.205 48 K C 3.479 180.077 176.600 -0.004 0.000 1.045 48 K CA 3.699 59.985 56.287 -0.001 0.000 0.931 48 K CB -1.266 31.233 32.500 -0.001 0.000 0.727 48 K HN 2.063 nan 8.250 nan 0.000 0.458 49 I N 0.889 121.455 120.570 -0.006 0.000 2.201 49 I HA 0.006 4.175 4.170 -0.001 0.000 0.233 49 I C 2.579 178.689 176.117 -0.013 0.000 1.067 49 I CA 1.714 63.008 61.300 -0.010 0.000 1.354 49 I CB -1.165 36.828 38.000 -0.011 0.000 1.108 49 I HN 0.476 nan 8.210 nan 0.000 0.411 50 R N 0.717 121.209 120.500 -0.013 0.000 2.159 50 R HA -0.222 4.117 4.340 -0.001 0.000 0.252 50 R C 2.481 178.772 176.300 -0.015 0.000 1.144 50 R CA 1.761 57.851 56.100 -0.016 0.000 0.961 50 R CB -1.165 29.128 30.300 -0.012 0.000 0.877 50 R HN 0.752 nan 8.270 nan 0.000 0.444 51 G N -0.288 108.507 108.800 -0.008 0.000 2.550 51 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.222 51 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.222 51 G C 1.232 176.128 174.900 -0.005 0.000 1.113 51 G CA 1.732 46.831 45.100 -0.003 0.000 0.748 51 G HN 0.373 nan 8.290 nan 0.000 0.585 52 T N 0.446 114.992 114.554 -0.013 0.000 2.901 52 T HA 0.090 4.439 4.350 -0.001 0.000 0.252 52 T C 2.264 176.931 174.700 -0.054 0.000 1.035 52 T CA 0.615 62.701 62.100 -0.023 0.000 1.142 52 T CB -0.245 68.612 68.868 -0.018 0.000 0.869 52 T HN 0.210 nan 8.240 nan 0.000 0.442 53 L N 1.330 122.522 121.223 -0.050 0.000 1.976 53 L HA -0.185 4.154 4.340 -0.001 0.000 0.223 53 L C 2.287 179.106 176.870 -0.084 0.000 1.081 53 L CA 1.815 56.616 54.840 -0.066 0.000 0.784 53 L CB -0.599 41.432 42.059 -0.046 0.000 0.896 53 L HN 0.200 nan 8.230 nan 0.000 0.438 54 L N -0.798 120.391 121.223 -0.058 0.000 2.012 54 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 54 L C 2.648 179.474 176.870 -0.073 0.000 1.073 54 L CA 1.543 56.351 54.840 -0.054 0.000 0.748 54 L CB -0.883 41.161 42.059 -0.024 0.000 0.891 54 L HN 0.476 nan 8.230 nan 0.000 0.431 55 L N -0.494 120.696 121.223 -0.055 0.000 1.997 55 L HA -0.269 4.070 4.340 -0.001 0.000 0.216 55 L C 2.531 179.251 176.870 -0.250 0.000 1.074 55 L CA 2.297 57.113 54.840 -0.040 0.000 0.763 55 L CB -0.672 41.394 42.059 0.012 0.000 0.890 55 L HN 0.166 nan 8.230 nan 0.000 0.434 56 S N -0.325 115.178 115.700 -0.329 0.000 2.336 56 S HA -0.147 4.323 4.470 -0.001 0.000 0.214 56 S C 1.840 176.119 174.600 -0.535 0.000 1.032 56 S CA 1.331 59.181 58.200 -0.582 0.000 1.001 56 S CB -0.789 62.224 63.200 -0.311 0.000 0.953 56 S HN 0.378 nan 8.310 nan 0.000 0.430 57 L N 1.909 122.967 121.223 -0.276 0.000 2.256 57 L HA -0.281 4.058 4.340 -0.001 0.000 0.218 57 L C 2.398 179.172 176.870 -0.160 0.000 1.089 57 L CA 1.640 56.372 54.840 -0.180 0.000 0.777 57 L CB -1.227 40.767 42.059 -0.108 0.000 0.890 57 L HN 0.356 nan 8.230 nan 0.000 0.439 58 A N 0.280 122.997 122.820 -0.171 0.000 1.827 58 A HA -0.223 4.096 4.320 -0.001 0.000 0.215 58 A C 1.635 179.203 177.584 -0.028 0.000 1.212 58 A CA 1.996 54.003 52.037 -0.049 0.000 0.624 58 A CB -1.178 17.862 19.000 0.067 0.000 0.853 58 A HN 0.481 nan 8.150 nan 0.000 0.450 59 F N -1.668 118.269 119.950 -0.022 0.000 2.777 59 F HA 0.559 5.086 4.527 -0.000 0.000 0.291 59 F C 1.863 177.618 175.800 -0.075 0.000 1.187 59 F CA 0.385 58.358 58.000 -0.044 0.000 1.406 59 F CB -0.941 38.051 39.000 -0.015 0.000 0.982 59 F HN 0.250 nan 8.300 nan 0.000 0.509 60 M N -0.227 119.291 119.600 -0.137 0.000 2.171 60 M HA 0.041 4.520 4.480 -0.001 0.000 0.260 60 M C 2.153 178.402 176.300 -0.086 0.000 1.087 60 M CA 1.648 56.886 55.300 -0.103 0.000 1.154 60 M CB -1.063 31.464 32.600 -0.122 0.000 1.331 60 M HN 0.214 nan 8.290 nan 0.000 0.431 61 E N 0.859 121.017 120.200 -0.070 0.000 2.331 61 E HA -0.093 4.256 4.350 -0.001 0.000 0.199 61 E C 2.230 178.795 176.600 -0.058 0.000 1.008 61 E CA 1.324 57.694 56.400 -0.051 0.000 0.843 61 E CB -0.375 29.309 29.700 -0.026 0.000 0.761 61 E HN 0.766 nan 8.360 nan 0.000 0.507 62 A N 1.143 123.927 122.820 -0.060 0.000 1.841 62 A HA -0.166 4.154 4.320 -0.001 0.000 0.214 62 A C 2.000 179.244 177.584 -0.566 0.000 1.195 62 A CA 1.327 53.302 52.037 -0.102 0.000 0.611 62 A CB -0.495 18.530 19.000 0.042 0.000 0.835 62 A HN 0.258 nan 8.150 nan 0.000 0.443 63 L N -0.210 120.553 121.223 -0.766 0.000 2.650 63 L HA 0.141 4.481 4.340 -0.001 0.000 0.235 63 L C 1.620 178.240 176.870 -0.416 0.000 1.149 63 L CA 1.702 55.878 54.840 -1.106 0.000 0.887 63 L CB -1.865 39.802 42.059 -0.654 0.000 1.021 63 L HN 0.405 nan 8.230 nan 0.000 0.441 64 T N -2.454 111.960 114.554 -0.233 0.000 3.033 64 T HA 0.097 4.446 4.350 -0.001 0.000 0.248 64 T C 1.783 176.477 174.700 -0.010 0.000 1.040 64 T CA 0.755 62.806 62.100 -0.081 0.000 1.133 64 T CB -0.550 68.287 68.868 -0.051 0.000 0.895 64 T HN 0.491 nan 8.240 nan 0.000 0.465 65 I N -1.840 118.735 120.570 0.008 0.000 2.439 65 I HA -0.005 4.165 4.170 -0.001 0.000 0.251 65 I C 2.254 178.497 176.117 0.210 0.000 1.139 65 I CA 0.874 62.234 61.300 0.100 0.000 1.438 65 I CB -0.874 37.194 38.000 0.113 0.000 1.085 65 I HN -0.046 nan 8.210 nan 0.000 0.427 66 Y N 2.667 122.983 120.300 0.027 0.000 2.132 66 Y HA -0.206 4.344 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 1.173 59.286 58.100 0.023 0.000 1.157 66 Y CB -1.610 36.863 38.460 0.022 0.000 0.966 66 Y HN 0.303 nan 8.280 nan 0.000 0.511 67 G N -0.679 108.237 108.800 0.193 0.000 2.424 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 1.715 176.665 174.900 0.083 0.000 1.202 67 G CA 0.725 45.889 45.100 0.107 0.000 0.793 67 G HN 0.353 nan 8.290 nan 0.000 0.534 68 L N 0.926 122.197 121.223 0.080 0.000 2.089 68 L HA -0.101 4.239 4.340 -0.001 0.000 0.213 68 L C 2.817 179.733 176.870 0.077 0.000 1.079 68 L CA 1.416 56.298 54.840 0.070 0.000 0.758 68 L CB -0.614 41.484 42.059 0.065 0.000 0.891 68 L HN 0.091 nan 8.230 nan 0.000 0.433 69 V N -1.239 118.728 119.914 0.088 0.000 2.237 69 V HA -0.280 3.839 4.120 -0.001 0.000 0.245 69 V C 2.382 178.512 176.094 0.059 0.000 1.046 69 V CA 1.859 64.203 62.300 0.073 0.000 1.007 69 V CB -0.251 31.613 31.823 0.069 0.000 0.638 69 V HN 0.333 nan 8.190 nan 0.000 0.445 70 V N 0.139 120.085 119.914 0.054 0.000 2.970 70 V HA -0.125 3.994 4.120 -0.001 0.000 0.260 70 V C 2.483 178.595 176.094 0.030 0.000 1.100 70 V CA 1.335 63.656 62.300 0.036 0.000 1.122 70 V CB -0.983 30.860 31.823 0.034 0.000 0.721 70 V HN 0.544 nan 8.190 nan 0.000 0.483 71 A N 0.423 123.267 122.820 0.039 0.000 1.873 71 A HA -0.105 4.214 4.320 -0.001 0.000 0.215 71 A C 2.144 179.741 177.584 0.021 0.000 1.186 71 A CA 1.699 53.752 52.037 0.027 0.000 0.616 71 A CB -0.373 18.650 19.000 0.038 0.000 0.823 71 A HN 0.511 nan 8.150 nan 0.000 0.442 72 L N -1.197 120.063 121.223 0.063 0.000 2.209 72 L HA 0.042 4.381 4.340 -0.001 0.000 0.207 72 L C 2.883 179.810 176.870 0.095 0.000 1.094 72 L CA 0.684 55.594 54.840 0.117 0.000 0.790 72 L CB -0.426 41.748 42.059 0.192 0.000 0.932 72 L HN 0.379 nan 8.230 nan 0.000 0.447 73 A N 0.516 123.374 122.820 0.063 0.000 2.015 73 A HA -0.050 4.269 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 1.814 53.880 52.037 0.047 0.000 0.646 73 A CB -0.881 18.139 19.000 0.033 0.000 0.806 73 A HN 0.295 nan 8.150 nan 0.000 0.448 74 L N -1.668 119.550 121.223 -0.009 0.000 2.270 74 L HA 0.334 4.673 4.340 -0.001 0.000 0.210 74 L C 2.465 179.282 176.870 -0.088 0.000 1.104 74 L CA 1.885 56.703 54.840 -0.036 0.000 0.804 74 L CB -1.356 40.682 42.059 -0.035 0.000 0.937 74 L HN 0.472 nan 8.230 nan 0.000 0.450 75 L N -1.594 119.542 121.223 -0.145 0.000 2.062 75 L HA 0.177 4.516 4.340 -0.001 0.000 0.202 75 L C 2.023 178.613 176.870 -0.467 0.000 1.079 75 L CA 2.150 56.759 54.840 -0.384 0.000 0.755 75 L CB -0.451 41.282 42.059 -0.544 0.000 0.913 75 L HN 0.332 nan 8.230 nan 0.000 0.445 76 F N -1.014 118.940 119.950 0.005 0.000 2.678 76 F HA 0.427 4.954 4.527 -0.001 0.000 0.305 76 F C 1.580 177.382 175.800 0.003 0.000 1.090 76 F CA 0.360 58.363 58.000 0.004 0.000 1.272 76 F CB -0.267 38.736 39.000 0.005 0.000 1.060 76 F HN 0.141 nan 8.300 nan 0.000 0.576 77 A N -0.470 122.422 122.820 0.121 0.000 2.571 77 A HA 0.297 4.617 4.320 -0.001 0.000 0.274 77 A C 0.884 178.487 177.584 0.032 0.000 1.196 77 A CA 0.222 52.304 52.037 0.075 0.000 0.957 77 A CB -1.501 17.538 19.000 0.065 0.000 1.150 77 A HN 0.206 nan 8.150 nan 0.000 0.539 78 N N 2.112 120.817 118.700 0.009 0.000 2.293 78 N HA 0.389 5.128 4.740 -0.001 0.000 0.253 78 N C -1.634 173.876 175.510 -0.000 0.000 1.248 78 N CA 0.417 53.460 53.050 -0.011 0.000 0.845 78 N CB -0.528 37.937 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 63.100 63.100 -0.001 0.000 0.800 79 P CB 0.000 31.700 31.700 0.000 0.000 0.726