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 2wro_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.559 176.600 -0.068 0.000 0.988 3 K CA 0.000 56.230 56.287 -0.096 0.000 0.838 3 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 4 V N 0.669 120.554 119.914 -0.049 0.000 3.352 4 V HA 0.649 4.769 4.120 -0.000 0.000 0.299 4 V C -1.222 174.854 176.094 -0.031 0.000 1.228 4 V CA -0.378 61.901 62.300 -0.035 0.000 1.017 4 V CB 1.851 33.657 31.823 -0.028 0.000 1.237 4 V HN 0.663 nan 8.190 nan 0.000 0.472 5 C N 0.516 119.799 119.300 -0.028 0.000 2.535 5 C HA 0.541 5.001 4.460 -0.000 0.000 0.319 5 C C 1.098 176.084 174.990 -0.008 0.000 1.171 5 C CA -0.298 58.706 59.018 -0.022 0.000 1.394 5 C CB 0.685 28.393 27.740 -0.052 0.000 1.990 5 C HN 0.996 nan 8.230 nan 0.000 0.466 6 E N 2.589 122.807 120.200 0.031 0.000 2.152 6 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 6 E C 1.133 177.770 176.600 0.062 0.000 0.983 6 E CA 0.975 57.416 56.400 0.067 0.000 0.818 6 E CB 0.244 30.032 29.700 0.147 0.000 0.758 6 E HN 0.713 nan 8.360 nan 0.000 0.467 7 I N 1.265 121.859 120.570 0.040 0.000 2.260 7 I HA -0.200 3.970 4.170 -0.000 0.000 0.237 7 I C 2.486 178.581 176.117 -0.036 0.000 1.075 7 I CA 1.406 62.721 61.300 0.025 0.000 1.376 7 I CB -0.230 37.804 38.000 0.057 0.000 1.107 7 I HN 0.032 nan 8.210 nan 0.000 0.420 8 S N -0.277 115.304 115.700 -0.198 0.000 2.388 8 S HA 0.198 4.668 4.470 -0.000 0.000 0.223 8 S C 1.748 176.249 174.600 -0.165 0.000 1.034 8 S CA 0.529 58.511 58.200 -0.364 0.000 0.963 8 S CB -0.318 62.367 63.200 -0.858 0.000 0.827 8 S HN 0.699 nan 8.310 nan 0.000 0.481 9 G N 1.290 110.020 108.800 -0.118 0.000 2.134 9 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.209 9 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.209 9 G C -0.195 174.667 174.900 -0.063 0.000 0.993 9 G CA -0.193 44.869 45.100 -0.063 0.000 0.669 9 G HN 0.483 nan 8.290 nan 0.000 0.519 10 K N 1.396 121.741 120.400 -0.092 0.000 2.237 10 K HA 0.237 4.557 4.320 -0.000 0.000 0.283 10 K C 1.060 177.643 176.600 -0.028 0.000 1.080 10 K CA 0.096 56.344 56.287 -0.065 0.000 0.965 10 K CB 0.358 32.804 32.500 -0.091 0.000 1.098 10 K HN 0.473 nan 8.250 nan 0.000 0.434 11 R N 2.358 122.851 120.500 -0.011 0.000 2.608 11 R HA 0.323 4.663 4.340 -0.000 0.000 0.255 11 R C -2.249 174.075 176.300 0.039 0.000 1.086 11 R CA -1.913 54.189 56.100 0.004 0.000 1.125 11 R CB 0.185 30.486 30.300 0.002 0.000 1.193 11 R HN 0.318 nan 8.270 nan 0.000 0.553 12 P HA 0.138 nan 4.420 nan 0.000 0.283 12 P C -0.503 176.861 177.300 0.108 0.000 1.412 12 P CA -0.207 62.984 63.100 0.151 0.000 0.912 12 P CB 0.340 32.228 31.700 0.314 0.000 1.132 13 I N 2.070 122.681 120.570 0.068 0.000 2.396 13 I HA 0.130 4.300 4.170 -0.000 0.000 0.289 13 I C 0.444 176.576 176.117 0.025 0.000 1.056 13 I CA -0.908 60.416 61.300 0.039 0.000 1.365 13 I CB 0.549 38.563 38.000 0.024 0.000 1.407 13 I HN -0.047 nan 8.210 nan 0.000 0.509 14 V N 7.390 127.317 119.914 0.021 0.000 2.427 14 V HA 0.047 4.167 4.120 -0.000 0.000 0.240 14 V C 1.506 177.597 176.094 -0.005 0.000 1.128 14 V CA 0.536 62.839 62.300 0.005 0.000 1.262 14 V CB -1.199 30.630 31.823 0.009 0.000 1.277 14 V HN 1.013 nan 8.190 nan 0.000 0.482 15 A N 4.142 126.953 122.820 -0.015 0.000 3.707 15 A HA 0.339 4.659 4.320 -0.000 0.000 0.150 15 A C 0.839 178.411 177.584 -0.019 0.000 1.404 15 A CA 0.834 52.862 52.037 -0.015 0.000 0.977 15 A CB -0.065 18.924 19.000 -0.019 0.000 1.174 15 A HN 0.652 nan 8.150 nan 0.000 0.547 16 N N -4.755 113.931 118.700 -0.024 0.000 3.667 16 N HA 0.569 5.309 4.740 -0.000 0.000 0.347 16 N C -1.441 174.052 175.510 -0.028 0.000 1.550 16 N CA 0.236 53.272 53.050 -0.023 0.000 0.731 16 N CB 1.351 39.829 38.487 -0.015 0.000 2.741 16 N HN 0.557 nan 8.380 nan 0.000 0.555 17 S N -0.793 114.893 115.700 -0.022 0.000 2.643 17 S HA 0.734 5.204 4.470 -0.000 0.000 0.270 17 S C -1.590 173.000 174.600 -0.016 0.000 1.166 17 S CA -0.560 57.626 58.200 -0.023 0.000 0.815 17 S CB 1.381 64.566 63.200 -0.026 0.000 1.139 17 S HN 0.428 nan 8.310 nan 0.000 0.472 18 I N 0.845 121.406 120.570 -0.015 0.000 2.882 18 I HA 0.343 4.513 4.170 -0.000 0.000 0.298 18 I C -1.819 174.292 176.117 -0.010 0.000 1.462 18 I CA -0.596 60.698 61.300 -0.011 0.000 1.000 18 I CB 2.349 40.343 38.000 -0.009 0.000 1.340 18 I HN 0.374 nan 8.210 nan 0.000 0.462 19 Q N 5.067 124.862 119.800 -0.008 0.000 2.275 19 Q HA 0.484 4.824 4.340 -0.000 0.000 0.258 19 Q C -1.426 174.571 176.000 -0.006 0.000 0.960 19 Q CA -0.615 55.184 55.803 -0.007 0.000 0.801 19 Q CB 3.047 31.780 28.738 -0.008 0.000 1.302 19 Q HN 0.712 nan 8.270 nan 0.000 0.433 20 R N 0.353 120.850 120.500 -0.005 0.000 2.740 20 R HA 0.828 5.168 4.340 -0.000 0.000 0.273 20 R C -0.707 175.591 176.300 -0.004 0.000 0.998 20 R CA -1.149 54.949 56.100 -0.004 0.000 0.900 20 R CB 1.937 32.234 30.300 -0.004 0.000 1.223 20 R HN 0.494 nan 8.270 nan 0.000 0.466 21 R N 0.561 121.059 120.500 -0.003 0.000 2.545 21 R HA 0.637 4.976 4.340 -0.000 0.000 0.289 21 R C -0.930 175.369 176.300 -0.002 0.000 1.327 21 R CA -0.701 55.397 56.100 -0.003 0.000 1.040 21 R CB 1.721 32.020 30.300 -0.003 0.000 1.176 21 R HN 0.895 nan 8.270 nan 0.000 0.518 22 G N 1.362 110.161 108.800 -0.002 0.000 2.623 22 G HA2 0.312 4.272 3.960 -0.000 0.000 0.290 22 G HA3 0.312 4.272 3.960 -0.000 0.000 0.290 22 G C -1.472 173.427 174.900 -0.002 0.000 1.437 22 G CA -1.120 43.979 45.100 -0.002 0.000 0.798 22 G HN 0.263 nan 8.290 nan 0.000 0.488 23 K N 0.531 120.930 120.400 -0.001 0.000 2.297 23 K HA 0.535 4.855 4.320 -0.000 0.000 0.286 23 K C 0.631 177.230 176.600 -0.001 0.000 1.053 23 K CA -0.132 56.154 56.287 -0.001 0.000 0.940 23 K CB 1.241 33.741 32.500 -0.001 0.000 1.019 23 K HN 0.674 nan 8.250 nan 0.000 0.475 24 A N 3.290 126.109 122.820 -0.001 0.000 2.511 24 A HA -0.008 4.312 4.320 -0.000 0.000 0.242 24 A C 1.196 178.780 177.584 -0.001 0.000 1.069 24 A CA 0.064 52.101 52.037 -0.001 0.000 0.763 24 A CB 0.311 19.311 19.000 -0.001 0.000 1.001 24 A HN 0.973 nan 8.150 nan 0.000 0.498 25 K N 1.243 121.643 120.400 -0.001 0.000 2.228 25 K HA -0.266 4.054 4.320 -0.000 0.000 0.205 25 K C 2.027 178.627 176.600 -0.001 0.000 1.045 25 K CA 2.228 58.514 56.287 -0.001 0.000 0.931 25 K CB -0.114 32.385 32.500 -0.001 0.000 0.727 25 K HN 0.864 nan 8.250 nan 0.000 0.458 26 R N -0.192 120.308 120.500 -0.001 0.000 2.052 26 R HA 0.029 4.369 4.340 -0.000 0.000 0.224 26 R C 1.433 177.732 176.300 -0.000 0.000 1.149 26 R CA 0.535 56.635 56.100 -0.000 0.000 0.962 26 R CB -0.495 29.805 30.300 -0.000 0.000 0.856 26 R HN -0.054 nan 8.270 nan 0.000 0.433 27 E N 0.647 120.847 120.200 -0.001 0.000 4.390 27 E HA -0.008 4.342 4.350 -0.000 0.000 0.579 27 E C 1.798 178.397 176.600 -0.001 0.000 0.443 27 E CA 1.401 57.800 56.400 -0.001 0.000 3.898 27 E CB -0.904 28.796 29.700 -0.001 0.000 2.141 27 E HN 0.359 nan 8.360 nan 0.000 0.302 28 G N -1.386 107.413 108.800 -0.001 0.000 2.511 28 G HA2 0.136 4.096 3.960 -0.000 0.000 0.216 28 G HA3 0.136 4.096 3.960 -0.000 0.000 0.216 28 G C 0.865 175.765 174.900 -0.001 0.000 1.218 28 G CA 1.649 46.748 45.100 -0.001 0.000 0.788 28 G HN 0.712 nan 8.290 nan 0.000 0.560 29 G N -1.132 107.667 108.800 -0.001 0.000 2.039 29 G HA2 0.125 4.085 3.960 -0.000 0.000 0.207 29 G HA3 0.125 4.085 3.960 -0.000 0.000 0.207 29 G C 0.819 175.719 174.900 -0.001 0.000 1.133 29 G CA 1.582 46.681 45.100 -0.001 0.000 1.296 29 G HN 1.803 nan 8.290 nan 0.000 0.459 30 V N -0.204 119.710 119.914 -0.001 0.000 5.404 30 V HA 0.220 4.340 4.120 -0.000 0.000 0.249 30 V C 1.861 177.955 176.094 -0.001 0.000 0.682 30 V CA 1.334 63.634 62.300 -0.001 0.000 0.608 30 V CB -2.343 29.479 31.823 -0.001 0.000 0.311 30 V HN 2.759 nan 8.190 nan 0.000 0.680 31 G N 0.575 109.374 108.800 -0.001 0.000 2.990 31 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.424 31 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.424 31 G C -0.305 174.595 174.900 -0.001 0.000 1.484 31 G CA 0.459 45.559 45.100 -0.001 0.000 0.986 31 G HN 1.171 nan 8.290 nan 0.000 0.557 32 K N 0.767 121.166 120.400 -0.001 0.000 2.502 32 K HA 0.289 4.608 4.320 -0.000 0.000 0.254 32 K C -0.051 176.548 176.600 -0.002 0.000 0.947 32 K CA -0.913 55.373 56.287 -0.002 0.000 0.834 32 K CB 1.323 33.822 32.500 -0.002 0.000 1.112 32 K HN 0.558 nan 8.250 nan 0.000 0.427 33 K N 1.902 122.300 120.400 -0.002 0.000 2.110 33 K HA 0.367 4.687 4.320 -0.000 0.000 0.263 33 K C -0.050 176.549 176.600 -0.003 0.000 0.975 33 K CA -0.633 55.652 56.287 -0.002 0.000 0.895 33 K CB 1.366 33.864 32.500 -0.002 0.000 1.060 33 K HN 0.318 nan 8.250 nan 0.000 0.448 34 T N 0.336 114.889 114.554 -0.003 0.000 2.881 34 T HA 0.266 4.616 4.350 -0.000 0.000 0.278 34 T C 0.344 175.042 174.700 -0.004 0.000 0.982 34 T CA -0.366 61.732 62.100 -0.004 0.000 0.989 34 T CB 0.967 69.833 68.868 -0.004 0.000 1.058 34 T HN 0.668 nan 8.240 nan 0.000 0.529 35 T N 0.373 114.925 114.554 -0.004 0.000 4.143 35 T HA 0.485 4.835 4.350 -0.000 0.000 0.306 35 T C -0.173 174.524 174.700 -0.005 0.000 0.925 35 T CA 0.243 62.340 62.100 -0.004 0.000 1.014 35 T CB -0.716 68.150 68.868 -0.004 0.000 1.115 35 T HN 1.070 nan 8.240 nan 0.000 0.464 36 G N 2.201 110.998 108.800 -0.005 0.000 3.069 36 G HA2 0.164 4.123 3.960 -0.000 0.000 0.235 36 G HA3 0.164 4.123 3.960 -0.000 0.000 0.235 36 G C -0.561 174.335 174.900 -0.008 0.000 3.841 36 G CA -0.865 44.231 45.100 -0.006 0.000 0.498 36 G HN 0.399 nan 8.290 nan 0.000 0.354 37 I N 1.477 122.043 120.570 -0.007 0.000 2.624 37 I HA 0.284 4.454 4.170 -0.000 0.000 0.307 37 I C 0.941 177.052 176.117 -0.010 0.000 1.191 37 I CA -0.583 60.712 61.300 -0.008 0.000 1.708 37 I CB -0.463 37.533 38.000 -0.007 0.000 1.521 37 I HN 0.261 nan 8.210 nan 0.000 0.805 38 S N 3.985 119.677 115.700 -0.012 0.000 2.528 38 S HA 0.373 4.843 4.470 -0.000 0.000 0.277 38 S C 0.162 174.752 174.600 -0.017 0.000 1.297 38 S CA -0.889 57.303 58.200 -0.014 0.000 1.052 38 S CB 1.033 64.223 63.200 -0.017 0.000 0.917 38 S HN 0.466 nan 8.310 nan 0.000 0.492 39 K N 2.446 122.837 120.400 -0.015 0.000 2.248 39 K HA 0.372 4.692 4.320 -0.000 0.000 0.281 39 K C 0.108 176.694 176.600 -0.024 0.000 1.054 39 K CA -0.521 55.756 56.287 -0.017 0.000 0.903 39 K CB 0.506 33.000 32.500 -0.009 0.000 1.077 39 K HN 0.868 nan 8.250 nan 0.000 0.474 40 R N 1.981 122.459 120.500 -0.035 0.000 3.080 40 R HA 0.576 4.916 4.340 -0.000 0.000 0.248 40 R C -0.918 175.342 176.300 -0.067 0.000 1.324 40 R CA -0.974 55.091 56.100 -0.057 0.000 1.036 40 R CB 1.026 31.275 30.300 -0.085 0.000 1.360 40 R HN 0.380 nan 8.270 nan 0.000 0.479 41 R N 1.271 121.690 120.500 -0.135 0.000 2.502 41 R HA 0.246 4.586 4.340 -0.000 0.000 0.300 41 R C -1.043 175.060 176.300 -0.329 0.000 0.984 41 R CA -0.849 55.163 56.100 -0.146 0.000 0.882 41 R CB 2.146 32.432 30.300 -0.023 0.000 1.180 41 R HN 0.582 nan 8.270 nan 0.000 0.444 42 Q N 3.399 123.112 119.800 -0.144 0.000 2.314 42 Q HA 0.223 4.563 4.340 -0.000 0.000 0.257 42 Q C -0.608 175.416 176.000 0.040 0.000 0.975 42 Q CA 0.199 55.934 55.803 -0.113 0.000 0.933 42 Q CB 1.086 29.806 28.738 -0.030 0.000 1.195 42 Q HN 0.508 nan 8.270 nan 0.000 0.426 43 Y N 3.487 123.788 120.300 0.002 0.000 2.323 43 Y HA 0.279 4.829 4.550 -0.000 0.000 0.331 43 Y C -1.466 174.436 175.900 0.003 0.000 1.092 43 Y CA -2.346 55.755 58.100 0.002 0.000 1.150 43 Y CB 1.100 39.561 38.460 0.002 0.000 1.200 43 Y HN 0.428 nan 8.280 nan 0.000 0.472 44 P HA 0.020 nan 4.420 nan 0.000 0.287 44 P C -0.784 176.562 177.300 0.075 0.000 1.294 44 P CA -0.340 62.814 63.100 0.089 0.000 0.776 44 P CB 0.578 32.306 31.700 0.047 0.000 0.889 45 N N 3.783 122.526 118.700 0.072 0.000 2.576 45 N HA -0.035 4.705 4.740 -0.000 0.000 0.307 45 N C -0.159 175.378 175.510 0.045 0.000 1.213 45 N CA -0.339 52.748 53.050 0.061 0.000 1.156 45 N CB -0.179 38.342 38.487 0.057 0.000 1.463 45 N HN 0.278 nan 8.380 nan 0.000 0.504 46 L N 2.126 123.367 121.223 0.029 0.000 2.349 46 L HA 0.256 4.596 4.340 -0.000 0.000 0.275 46 L C 0.532 177.412 176.870 0.018 0.000 1.115 46 L CA 0.435 55.285 54.840 0.016 0.000 0.820 46 L CB 1.344 43.399 42.059 -0.008 0.000 1.135 46 L HN 0.557 nan 8.230 nan 0.000 0.445 47 Q N 2.080 121.895 119.800 0.025 0.000 3.156 47 Q HA 0.455 4.795 4.340 -0.000 0.000 0.301 47 Q C -0.978 175.039 176.000 0.027 0.000 1.026 47 Q CA -0.899 54.920 55.803 0.027 0.000 0.827 47 Q CB 1.558 30.318 28.738 0.038 0.000 1.490 47 Q HN 0.218 nan 8.270 nan 0.000 0.492 48 K N 0.657 121.075 120.400 0.030 0.000 2.616 48 K HA 0.486 4.806 4.320 -0.000 0.000 0.241 48 K C -1.796 174.825 176.600 0.035 0.000 0.961 48 K CA -0.302 56.004 56.287 0.031 0.000 0.942 48 K CB 1.214 33.727 32.500 0.021 0.000 1.153 48 K HN 0.311 nan 8.250 nan 0.000 0.452 49 V N 5.004 124.937 119.914 0.032 0.000 2.513 49 V HA 0.595 4.715 4.120 -0.000 0.000 0.299 49 V C -0.883 175.212 176.094 0.002 0.000 1.035 49 V CA -0.759 61.545 62.300 0.008 0.000 0.889 49 V CB 1.505 33.301 31.823 -0.044 0.000 0.988 49 V HN 0.719 nan 8.190 nan 0.000 0.440 50 R N 4.605 125.111 120.500 0.010 0.000 2.445 50 R HA 0.782 5.122 4.340 -0.000 0.000 0.308 50 R C -1.220 175.080 176.300 0.001 0.000 0.961 50 R CA -0.635 55.479 56.100 0.024 0.000 0.862 50 R CB 1.980 32.302 30.300 0.037 0.000 1.144 50 R HN 0.600 nan 8.270 nan 0.000 0.447 51 V N 0.201 120.114 119.914 -0.002 0.000 2.612 51 V HA 0.380 4.500 4.120 -0.000 0.000 0.301 51 V C 1.052 177.162 176.094 0.026 0.000 1.059 51 V CA -1.211 61.082 62.300 -0.011 0.000 0.886 51 V CB 1.819 33.557 31.823 -0.141 0.000 1.007 51 V HN 0.702 nan 8.190 nan 0.000 0.426 52 R N 2.171 122.696 120.500 0.041 0.000 2.491 52 R HA -0.164 4.176 4.340 -0.000 0.000 0.201 52 R C 0.492 176.816 176.300 0.039 0.000 1.000 52 R CA 2.067 58.191 56.100 0.040 0.000 0.746 52 R CB -0.727 29.597 30.300 0.040 0.000 0.823 52 R HN 1.326 nan 8.270 nan 0.000 0.407 53 V N 0.345 120.279 119.914 0.034 0.000 3.607 53 V HA -0.257 3.863 4.120 -0.000 0.000 0.511 53 V C 1.161 177.274 176.094 0.033 0.000 0.682 53 V CA 1.463 63.783 62.300 0.034 0.000 2.061 53 V CB -1.188 30.662 31.823 0.044 0.000 2.480 53 V HN 0.989 nan 8.190 nan 0.000 0.511 54 A N 2.487 125.323 122.820 0.027 0.000 1.468 54 A HA -0.102 4.218 4.320 -0.000 0.000 0.224 54 A C 2.670 180.266 177.584 0.020 0.000 0.358 54 A CA 3.137 55.187 52.037 0.022 0.000 1.097 54 A CB -1.572 17.442 19.000 0.023 0.000 1.465 54 A HN 3.205 nan 8.150 nan 0.000 0.719 55 G N -3.678 105.136 108.800 0.023 0.000 3.254 55 G HA2 0.125 4.085 3.960 -0.000 0.000 0.219 55 G HA3 0.125 4.085 3.960 -0.000 0.000 0.219 55 G C 0.031 174.943 174.900 0.020 0.000 0.964 55 G CA 0.640 45.752 45.100 0.020 0.000 0.823 55 G HN 1.076 nan 8.290 nan 0.000 0.579 56 Q N 1.930 121.743 119.800 0.022 0.000 3.254 56 Q HA 0.173 4.513 4.340 -0.000 0.000 0.315 56 Q C 0.470 176.487 176.000 0.027 0.000 1.405 56 Q CA -0.127 55.687 55.803 0.020 0.000 0.966 56 Q CB -0.016 28.733 28.738 0.018 0.000 1.706 56 Q HN 0.720 nan 8.270 nan 0.000 0.525 57 E N 1.358 121.575 120.200 0.028 0.000 3.120 57 E HA -0.177 4.173 4.350 -0.000 0.000 0.292 57 E C -0.845 175.780 176.600 0.043 0.000 0.914 57 E CA 0.704 57.125 56.400 0.035 0.000 0.988 57 E CB 0.408 30.125 29.700 0.028 0.000 0.994 57 E HN 0.457 nan 8.360 nan 0.000 0.493 58 I N 1.969 122.580 120.570 0.069 0.000 3.170 58 I HA 0.372 4.542 4.170 -0.000 0.000 0.312 58 I C -0.708 175.478 176.117 0.116 0.000 1.085 58 I CA -0.329 61.032 61.300 0.101 0.000 0.999 58 I CB 2.240 40.375 38.000 0.225 0.000 1.233 58 I HN 0.629 nan 8.210 nan 0.000 0.467 59 T N 0.482 115.107 114.554 0.118 0.000 3.509 59 T HA 0.439 4.789 4.350 -0.000 0.000 0.330 59 T C -0.778 173.982 174.700 0.100 0.000 0.851 59 T CA -0.519 61.649 62.100 0.114 0.000 1.057 59 T CB -0.281 68.605 68.868 0.029 0.000 1.023 59 T HN 0.264 nan 8.240 nan 0.000 0.470 60 F N 1.431 121.346 119.950 -0.059 0.000 2.294 60 F HA 0.718 5.245 4.527 -0.000 0.000 0.319 60 F C 1.325 177.097 175.800 -0.046 0.000 1.107 60 F CA -1.502 56.466 58.000 -0.053 0.000 1.094 60 F CB 0.874 39.836 39.000 -0.063 0.000 1.508 60 F HN 0.139 nan 8.300 nan 0.000 0.506 61 R N 1.240 121.862 120.500 0.202 0.000 2.422 61 R HA 0.485 4.825 4.340 -0.000 0.000 0.307 61 R C -1.688 174.669 176.300 0.095 0.000 1.004 61 R CA -0.463 55.692 56.100 0.091 0.000 0.882 61 R CB 1.476 31.795 30.300 0.031 0.000 1.164 61 R HN 0.422 nan 8.270 nan 0.000 0.489 62 V N 1.989 121.942 119.914 0.066 0.000 2.656 62 V HA 0.666 4.786 4.120 -0.000 0.000 0.307 62 V C 0.046 176.168 176.094 0.047 0.000 1.051 62 V CA -0.724 61.607 62.300 0.052 0.000 0.893 62 V CB 1.928 33.778 31.823 0.045 0.000 0.999 62 V HN 0.916 nan 8.190 nan 0.000 0.426 63 A N 4.792 127.629 122.820 0.027 0.000 2.614 63 A HA 0.428 4.748 4.320 -0.000 0.000 0.231 63 A C 1.717 179.352 177.584 0.086 0.000 1.076 63 A CA 0.955 53.009 52.037 0.028 0.000 0.767 63 A CB -0.291 18.678 19.000 -0.052 0.000 1.012 63 A HN 2.124 nan 8.150 nan 0.000 0.512 64 A N 1.470 124.336 122.820 0.076 0.000 1.848 64 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 64 A C 1.997 179.643 177.584 0.104 0.000 1.220 64 A CA 2.586 54.670 52.037 0.079 0.000 0.645 64 A CB -1.411 17.630 19.000 0.069 0.000 0.842 64 A HN 2.017 nan 8.150 nan 0.000 0.451 65 S N -1.921 113.856 115.700 0.129 0.000 2.930 65 S HA 0.294 4.764 4.470 -0.000 0.000 0.257 65 S C 0.357 175.032 174.600 0.125 0.000 1.208 65 S CA 0.498 58.766 58.200 0.113 0.000 1.233 65 S CB -0.515 62.734 63.200 0.081 0.000 0.900 65 S HN 0.622 nan 8.310 nan 0.000 0.472 66 H N -0.583 118.503 119.070 0.027 0.000 3.680 66 H HA 0.437 4.993 4.556 -0.000 0.000 0.260 66 H C 1.355 176.697 175.328 0.023 0.000 1.183 66 H CA -0.217 55.844 56.048 0.022 0.000 1.159 66 H CB 0.134 29.904 29.762 0.015 0.000 1.567 66 H HN 0.346 nan 8.280 nan 0.000 0.648 67 I N 2.087 122.735 120.570 0.130 0.000 2.194 67 I HA -0.207 3.963 4.170 -0.000 0.000 0.246 67 I C -0.492 175.709 176.117 0.141 0.000 1.093 67 I CA 1.104 62.462 61.300 0.096 0.000 1.355 67 I CB -1.488 36.581 38.000 0.114 0.000 1.046 67 I HN 0.227 nan 8.210 nan 0.000 0.413 68 P HA -0.290 nan 4.420 nan 0.000 0.217 68 P C 1.506 178.929 177.300 0.206 0.000 1.162 68 P CA 2.126 65.344 63.100 0.195 0.000 0.901 68 P CB -0.158 31.576 31.700 0.055 0.000 0.793 69 K N 0.500 120.944 120.400 0.073 0.000 2.173 69 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 69 K C 1.949 178.537 176.600 -0.021 0.000 1.046 69 K CA 1.575 57.879 56.287 0.029 0.000 0.929 69 K CB -1.440 31.072 32.500 0.020 0.000 0.720 69 K HN -0.041 nan 8.250 nan 0.000 0.453 70 V N 0.556 120.409 119.914 -0.102 0.000 2.231 70 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 70 V C 1.991 177.898 176.094 -0.311 0.000 1.058 70 V CA 2.368 64.468 62.300 -0.334 0.000 1.022 70 V CB -0.778 30.732 31.823 -0.522 0.000 0.640 70 V HN 0.369 nan 8.190 nan 0.000 0.445 71 Y N 0.184 120.421 120.300 -0.104 0.000 2.315 71 Y HA -0.163 4.386 4.550 -0.000 0.000 0.288 71 Y C 1.926 177.781 175.900 -0.074 0.000 1.154 71 Y CA 1.274 59.325 58.100 -0.081 0.000 1.229 71 Y CB -0.390 38.038 38.460 -0.052 0.000 0.980 71 Y HN 0.322 nan 8.280 nan 0.000 0.540 72 E N 0.620 120.869 120.200 0.081 0.000 2.676 72 E HA 0.202 4.552 4.350 -0.000 0.000 0.318 72 E C -0.393 176.193 176.600 -0.023 0.000 1.514 72 E CA 0.138 56.554 56.400 0.027 0.000 1.667 72 E CB -0.764 28.948 29.700 0.020 0.000 1.336 72 E HN 0.494 nan 8.360 nan 0.000 0.492 73 L N 0.737 121.936 121.223 -0.040 0.000 4.743 73 L HA 0.041 4.381 4.340 -0.000 0.000 0.479 73 L C 0.180 177.014 176.870 -0.060 0.000 0.994 73 L CA -0.120 54.676 54.840 -0.074 0.000 1.804 73 L CB 0.339 42.298 42.059 -0.166 0.000 1.587 73 L HN 0.140 nan 8.230 nan 0.000 0.582 74 V N -0.911 118.993 119.914 -0.018 0.000 3.097 74 V HA 0.096 4.216 4.120 -0.000 0.000 0.223 74 V C 1.942 178.048 176.094 0.019 0.000 1.199 74 V CA 0.918 63.224 62.300 0.011 0.000 1.260 74 V CB 0.614 32.478 31.823 0.069 0.000 1.155 74 V HN 0.250 nan 8.190 nan 0.000 0.509 75 E N 0.863 121.081 120.200 0.030 0.000 2.219 75 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 75 E C 1.619 178.225 176.600 0.010 0.000 0.998 75 E CA 1.271 57.682 56.400 0.019 0.000 0.818 75 E CB 0.040 29.751 29.700 0.019 0.000 0.741 75 E HN 0.435 nan 8.360 nan 0.000 0.477 76 R N -1.495 119.008 120.500 0.006 0.000 2.700 76 R HA 0.409 4.749 4.340 -0.000 0.000 0.377 76 R C 0.334 176.634 176.300 -0.000 0.000 1.130 76 R CA 0.473 56.574 56.100 0.002 0.000 1.055 76 R CB 1.223 31.522 30.300 -0.001 0.000 1.387 76 R HN 0.027 nan 8.270 nan 0.000 0.580 77 A N 1.116 123.937 122.820 0.002 0.000 2.340 77 A HA 0.010 4.330 4.320 -0.000 0.000 0.213 77 A C 1.715 179.304 177.584 0.009 0.000 1.299 77 A CA -0.215 51.824 52.037 0.003 0.000 0.994 77 A CB 0.270 19.269 19.000 -0.002 0.000 1.132 77 A HN 0.226 nan 8.150 nan 0.000 0.519 78 K N -0.160 120.245 120.400 0.009 0.000 2.288 78 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 78 K C 1.056 177.662 176.600 0.009 0.000 1.048 78 K CA 1.160 57.453 56.287 0.010 0.000 0.956 78 K CB -0.314 32.193 32.500 0.011 0.000 0.746 78 K HN 0.218 nan 8.250 nan 0.000 0.461 79 G N 2.362 111.166 108.800 0.007 0.000 3.709 79 G HA2 0.316 4.276 3.960 -0.000 0.000 0.272 79 G HA3 0.316 4.276 3.960 -0.000 0.000 0.272 79 G C -0.757 174.147 174.900 0.007 0.000 1.259 79 G CA -0.372 44.732 45.100 0.006 0.000 1.512 79 G HN 0.193 nan 8.290 nan 0.000 0.625 80 L N -0.549 120.679 121.223 0.008 0.000 2.556 80 L HA 0.419 4.759 4.340 -0.000 0.000 0.257 80 L C -0.885 175.991 176.870 0.009 0.000 0.955 80 L CA -1.361 53.484 54.840 0.009 0.000 0.850 80 L CB 2.421 44.486 42.059 0.011 0.000 1.398 80 L HN -0.010 nan 8.230 nan 0.000 0.412 81 K N 3.236 123.641 120.400 0.009 0.000 2.319 81 K HA 0.256 4.576 4.320 -0.000 0.000 0.277 81 K C -1.457 175.149 176.600 0.010 0.000 1.111 81 K CA 0.447 56.739 56.287 0.009 0.000 1.093 81 K CB -0.415 32.090 32.500 0.008 0.000 0.910 81 K HN 0.336 nan 8.250 nan 0.000 0.452 82 L N 4.870 126.099 121.223 0.011 0.000 2.410 82 L HA 0.399 4.739 4.340 -0.000 0.000 0.270 82 L C -0.074 176.804 176.870 0.012 0.000 0.983 82 L CA 0.068 54.915 54.840 0.013 0.000 0.822 82 L CB 1.952 44.020 42.059 0.015 0.000 1.285 82 L HN 0.849 nan 8.230 nan 0.000 0.409 83 E N 0.964 121.171 120.200 0.012 0.000 2.621 83 E HA 0.222 4.572 4.350 -0.000 0.000 0.286 83 E C 0.545 177.151 176.600 0.011 0.000 1.101 83 E CA -0.056 56.350 56.400 0.011 0.000 2.100 83 E CB -0.848 28.858 29.700 0.008 0.000 2.411 83 E HN 0.578 nan 8.360 nan 0.000 1.091 84 G N 3.248 112.054 108.800 0.010 0.000 2.706 84 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.343 84 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.343 84 G C 0.310 175.215 174.900 0.008 0.000 0.121 84 G CA 0.823 45.928 45.100 0.008 0.000 1.208 84 G HN 0.234 nan 8.290 nan 0.000 0.529 85 L N 2.197 123.423 121.223 0.005 0.000 2.801 85 L HA 0.127 4.467 4.340 -0.000 0.000 0.250 85 L C 1.381 178.252 176.870 0.001 0.000 1.222 85 L CA 0.627 55.469 54.840 0.004 0.000 1.054 85 L CB -0.324 41.737 42.059 0.003 0.000 1.330 85 L HN 0.632 nan 8.230 nan 0.000 0.426 86 S N -2.352 113.349 115.700 0.002 0.000 2.256 86 S HA 0.274 4.743 4.470 -0.000 0.000 0.210 86 S C -1.461 173.138 174.600 -0.003 0.000 1.329 86 S CA -1.079 57.119 58.200 -0.003 0.000 1.267 86 S CB 0.308 63.507 63.200 -0.002 0.000 1.086 86 S HN 0.058 nan 8.310 nan 0.000 0.468 87 P HA -0.243 nan 4.420 nan 0.000 0.218 87 P C 1.462 178.751 177.300 -0.018 0.000 1.146 87 P CA 1.116 64.215 63.100 -0.000 0.000 0.820 87 P CB 0.148 31.848 31.700 -0.000 0.000 0.778 88 K N 0.943 121.327 120.400 -0.027 0.000 2.160 88 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 88 K C 1.807 178.385 176.600 -0.037 0.000 1.047 88 K CA 1.631 57.892 56.287 -0.044 0.000 0.930 88 K CB -0.261 32.217 32.500 -0.036 0.000 0.720 88 K HN 0.235 nan 8.250 nan 0.000 0.450 89 E N 0.054 120.244 120.200 -0.017 0.000 2.122 89 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 89 E C 2.067 178.672 176.600 0.009 0.000 0.977 89 E CA 0.376 56.772 56.400 -0.006 0.000 0.820 89 E CB 0.014 29.714 29.700 -0.000 0.000 0.770 89 E HN 0.143 nan 8.360 nan 0.000 0.462 90 I N 1.988 122.568 120.570 0.018 0.000 2.091 90 I HA -0.371 3.799 4.170 -0.000 0.000 0.240 90 I C 2.280 178.447 176.117 0.083 0.000 1.046 90 I CA 1.626 62.956 61.300 0.050 0.000 1.306 90 I CB -1.199 36.837 38.000 0.059 0.000 1.018 90 I HN 0.127 nan 8.210 nan 0.000 0.404 91 K N 1.543 121.972 120.400 0.047 0.000 1.976 91 K HA -0.289 4.031 4.320 -0.000 0.000 0.233 91 K C 1.738 178.399 176.600 0.102 0.000 1.012 91 K CA 3.147 59.438 56.287 0.008 0.000 1.049 91 K CB -0.223 32.138 32.500 -0.230 0.000 0.722 91 K HN 0.295 nan 8.250 nan 0.000 0.465 92 K N 1.033 121.442 120.400 0.015 0.000 2.589 92 K HA -0.068 4.252 4.320 -0.000 0.000 0.195 92 K C 1.001 177.636 176.600 0.059 0.000 1.040 92 K CA 1.130 57.443 56.287 0.042 0.000 0.950 92 K CB 0.094 32.595 32.500 0.001 0.000 0.781 92 K HN 0.203 nan 8.250 nan 0.000 0.486 93 E N 0.581 120.821 120.200 0.067 0.000 2.394 93 E HA 0.118 4.468 4.350 -0.000 0.000 0.191 93 E C -0.835 175.802 176.600 0.061 0.000 1.044 93 E CA -0.119 56.313 56.400 0.053 0.000 0.939 93 E CB 0.096 29.820 29.700 0.040 0.000 1.089 93 E HN 0.197 nan 8.360 nan 0.000 0.456 94 L N 1.007 122.280 121.223 0.083 0.000 2.296 94 L HA 0.173 4.513 4.340 -0.000 0.000 0.286 94 L C 0.191 177.083 176.870 0.036 0.000 1.023 94 L CA -0.715 54.158 54.840 0.055 0.000 0.812 94 L CB 1.427 43.516 42.059 0.050 0.000 1.223 94 L HN 0.009 nan 8.230 nan 0.000 0.421 95 L N 3.590 124.824 121.223 0.019 0.000 4.146 95 L HA -0.190 4.150 4.340 -0.000 0.000 0.476 95 L C -0.205 176.679 176.870 0.024 0.000 1.127 95 L CA 1.778 56.627 54.840 0.015 0.000 0.669 95 L CB -1.821 40.242 42.059 0.007 0.000 1.517 95 L HN 0.921 nan 8.230 nan 0.000 0.782 96 K N 0.000 120.417 120.400 0.028 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543