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 1y4b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPHTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 2 H N 2.197 121.246 119.070 -0.035 0.000 3.008 2 H HA 0.393 4.948 4.556 -0.003 0.000 0.268 2 H C -1.377 173.926 175.328 -0.042 0.000 1.323 2 H CA -0.140 55.887 56.048 -0.035 0.000 1.401 2 H CB 0.595 30.341 29.762 -0.027 0.000 1.556 2 H HN 0.392 nan 8.280 nan 0.000 0.502 3 L N 4.379 125.456 121.223 -0.245 0.000 2.295 3 L HA 0.137 4.476 4.340 -0.002 0.000 0.285 3 L C 0.797 177.479 176.870 -0.313 0.000 1.035 3 L CA -0.334 54.376 54.840 -0.216 0.000 0.806 3 L CB 1.706 43.665 42.059 -0.168 0.000 1.214 3 L HN 0.588 nan 8.230 nan 0.000 0.426 4 T N 0.860 115.283 114.554 -0.219 0.000 2.882 4 T HA 0.351 4.699 4.350 -0.002 0.000 0.287 4 T C -1.927 172.694 174.700 -0.133 0.000 1.014 4 T CA -1.602 60.391 62.100 -0.180 0.000 1.049 4 T CB 1.055 69.869 68.868 -0.089 0.000 1.001 4 T HN 0.422 nan 8.240 nan 0.000 0.525 5 P HA -0.075 nan 4.420 nan 0.000 0.218 5 P C 1.534 178.791 177.300 -0.071 0.000 1.148 5 P CA 0.836 63.884 63.100 -0.086 0.000 0.822 5 P CB 0.103 31.763 31.700 -0.067 0.000 0.784 6 E N -0.211 119.952 120.200 -0.061 0.000 2.150 6 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 6 E C 1.889 178.454 176.600 -0.058 0.000 0.985 6 E CA 1.019 57.389 56.400 -0.049 0.000 0.814 6 E CB -0.251 29.427 29.700 -0.037 0.000 0.752 6 E HN 0.453 nan 8.360 nan 0.000 0.466 7 E N 0.480 120.635 120.200 -0.075 0.000 2.072 7 E HA -0.134 4.214 4.350 -0.002 0.000 0.190 7 E C 2.051 178.581 176.600 -0.117 0.000 0.982 7 E CA 0.788 57.133 56.400 -0.090 0.000 0.803 7 E CB 0.018 29.661 29.700 -0.095 0.000 0.755 7 E HN 0.016 nan 8.360 nan 0.000 0.453 8 K N 0.706 121.034 120.400 -0.119 0.000 2.148 8 K HA -0.122 4.196 4.320 -0.002 0.000 0.204 8 K C 2.254 178.796 176.600 -0.098 0.000 1.050 8 K CA 1.359 57.568 56.287 -0.130 0.000 0.942 8 K CB -0.054 32.371 32.500 -0.125 0.000 0.724 8 K HN -0.034 nan 8.250 nan 0.000 0.446 9 S N -0.196 115.461 115.700 -0.070 0.000 2.357 9 S HA -0.058 4.411 4.470 -0.002 0.000 0.221 9 S C 2.032 176.618 174.600 -0.024 0.000 1.031 9 S CA 1.034 59.209 58.200 -0.042 0.000 0.982 9 S CB -0.329 62.851 63.200 -0.034 0.000 0.853 9 S HN 0.440 nan 8.310 nan 0.000 0.458 10 A N 0.947 123.749 122.820 -0.030 0.000 1.933 10 A HA 0.020 4.338 4.320 -0.002 0.000 0.218 10 A C 2.362 179.967 177.584 0.034 0.000 1.175 10 A CA 1.760 53.797 52.037 0.000 0.000 0.628 10 A CB -1.087 17.907 19.000 -0.009 0.000 0.814 10 A HN 0.462 nan 8.150 nan 0.000 0.444 11 V N -0.538 119.337 119.914 -0.065 0.000 2.261 11 V HA -0.223 3.895 4.120 -0.002 0.000 0.246 11 V C 2.770 178.903 176.094 0.066 0.000 1.047 11 V CA 2.535 64.743 62.300 -0.153 0.000 1.015 11 V CB -1.109 30.436 31.823 -0.464 0.000 0.642 11 V HN 0.597 nan 8.190 nan 0.000 0.446 12 T N 0.127 114.690 114.554 0.015 0.000 2.788 12 T HA -0.129 4.219 4.350 -0.002 0.000 0.268 12 T C 1.996 176.782 174.700 0.144 0.000 1.044 12 T CA 1.507 63.657 62.100 0.083 0.000 1.139 12 T CB -0.364 68.511 68.868 0.011 0.000 0.867 12 T HN 0.562 nan 8.240 nan 0.000 0.454 13 A N 1.014 123.890 122.820 0.093 0.000 1.898 13 A HA 0.020 4.338 4.320 -0.002 0.000 0.216 13 A C 2.204 179.837 177.584 0.083 0.000 1.181 13 A CA 1.152 53.234 52.037 0.074 0.000 0.620 13 A CB -0.699 18.323 19.000 0.037 0.000 0.819 13 A HN 0.410 nan 8.150 nan 0.000 0.442 14 L N -1.368 119.923 121.223 0.114 0.000 2.072 14 L HA -0.055 4.283 4.340 -0.002 0.000 0.205 14 L C 2.208 179.142 176.870 0.108 0.000 1.079 14 L CA 1.516 56.355 54.840 -0.001 0.000 0.752 14 L CB -0.580 41.494 42.059 0.024 0.000 0.906 14 L HN 0.676 nan 8.230 nan 0.000 0.436 15 W N 0.363 121.740 121.300 0.129 0.000 2.387 15 W HA -0.140 4.519 4.660 -0.003 0.000 0.272 15 W C 1.833 178.424 176.519 0.120 0.000 1.224 15 W CA 1.189 58.637 57.345 0.171 0.000 1.210 15 W CB -0.254 29.340 29.460 0.223 0.000 1.125 15 W HN 0.395 nan 8.180 nan 0.000 0.572 16 G N 0.521 109.426 108.800 0.175 0.000 2.471 16 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.219 16 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.219 16 G C 1.454 176.366 174.900 0.021 0.000 1.125 16 G CA 0.540 45.696 45.100 0.093 0.000 0.775 16 G HN 0.254 nan 8.290 nan 0.000 0.548 17 K N -0.155 120.259 120.400 0.025 0.000 2.374 17 K HA 0.230 4.548 4.320 -0.002 0.000 0.196 17 K C -0.012 176.638 176.600 0.083 0.000 1.023 17 K CA -0.277 56.059 56.287 0.082 0.000 1.103 17 K CB 1.093 33.701 32.500 0.180 0.000 0.848 17 K HN 0.107 nan 8.250 nan 0.000 0.528 18 V N 2.936 122.790 119.914 -0.099 0.000 2.488 18 V HA 0.017 4.135 4.120 -0.002 0.000 0.277 18 V C 0.167 176.105 176.094 -0.261 0.000 1.046 18 V CA -0.809 61.342 62.300 -0.248 0.000 0.986 18 V CB 0.902 32.257 31.823 -0.781 0.000 0.989 18 V HN 0.237 nan 8.190 nan 0.000 0.475 19 N N 4.395 122.988 118.700 -0.179 0.000 2.415 19 N HA 0.043 4.782 4.740 -0.002 0.000 0.250 19 N C 0.830 176.249 175.510 -0.152 0.000 1.127 19 N CA 0.120 53.094 53.050 -0.128 0.000 0.945 19 N CB 1.550 39.992 38.487 -0.075 0.000 1.196 19 N HN 0.566 nan 8.380 nan 0.000 0.499 20 V N 1.917 121.754 119.914 -0.128 0.000 2.548 20 V HA -0.105 4.013 4.120 -0.002 0.000 0.249 20 V C 1.245 177.321 176.094 -0.030 0.000 1.055 20 V CA 1.545 63.797 62.300 -0.079 0.000 1.065 20 V CB -0.351 31.501 31.823 0.048 0.000 0.681 20 V HN 0.370 nan 8.190 nan 0.000 0.462 21 D N 1.007 121.397 120.400 -0.018 0.000 2.106 21 D HA -0.240 4.399 4.640 -0.002 0.000 0.191 21 D C 2.190 178.478 176.300 -0.020 0.000 0.997 21 D CA 2.316 56.312 54.000 -0.006 0.000 0.834 21 D CB -0.300 40.498 40.800 -0.003 0.000 0.956 21 D HN 0.856 nan 8.370 nan 0.000 0.448 22 E N 0.375 120.554 120.200 -0.034 0.000 2.107 22 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 22 E C 1.951 178.518 176.600 -0.056 0.000 0.982 22 E CA 0.720 57.105 56.400 -0.025 0.000 0.809 22 E CB 0.006 29.704 29.700 -0.002 0.000 0.756 22 E HN 0.067 nan 8.360 nan 0.000 0.459 23 V N 1.172 121.009 119.914 -0.129 0.000 2.626 23 V HA -0.108 4.011 4.120 -0.002 0.000 0.252 23 V C 2.374 178.394 176.094 -0.123 0.000 1.067 23 V CA 1.738 63.907 62.300 -0.218 0.000 1.081 23 V CB -0.417 31.201 31.823 -0.342 0.000 0.686 23 V HN 0.524 nan 8.190 nan 0.000 0.468 24 G N 0.010 108.770 108.800 -0.067 0.000 2.394 24 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.215 24 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.215 24 G C 1.626 176.507 174.900 -0.031 0.000 1.165 24 G CA 0.786 45.866 45.100 -0.035 0.000 0.784 24 G HN 0.553 nan 8.290 nan 0.000 0.535 25 G N 0.289 109.075 108.800 -0.022 0.000 2.422 25 G HA2 -0.118 3.840 3.960 -0.002 0.000 0.218 25 G HA3 -0.118 3.840 3.960 -0.002 0.000 0.218 25 G C 1.613 176.504 174.900 -0.015 0.000 1.146 25 G CA 0.934 46.027 45.100 -0.011 0.000 0.769 25 G HN 0.394 nan 8.290 nan 0.000 0.547 26 E N 0.494 120.682 120.200 -0.021 0.000 2.072 26 E HA -0.043 4.306 4.350 -0.002 0.000 0.191 26 E C 2.938 179.520 176.600 -0.029 0.000 0.985 26 E CA 0.906 57.298 56.400 -0.013 0.000 0.801 26 E CB -0.137 29.570 29.700 0.011 0.000 0.750 26 E HN 0.367 nan 8.360 nan 0.000 0.452 27 A N 1.096 123.887 122.820 -0.049 0.000 1.872 27 A HA -0.137 4.182 4.320 -0.002 0.000 0.214 27 A C 2.177 179.749 177.584 -0.021 0.000 1.187 27 A CA 0.913 52.923 52.037 -0.044 0.000 0.614 27 A CB -0.544 18.414 19.000 -0.071 0.000 0.826 27 A HN 0.229 nan 8.150 nan 0.000 0.442 28 L N 0.130 121.339 121.223 -0.023 0.000 2.046 28 L HA 0.004 4.343 4.340 -0.002 0.000 0.208 28 L C 2.369 179.222 176.870 -0.029 0.000 1.077 28 L CA 2.234 57.063 54.840 -0.019 0.000 0.747 28 L CB -0.934 41.113 42.059 -0.021 0.000 0.896 28 L HN 0.304 nan 8.230 nan 0.000 0.432 29 G N -0.961 107.824 108.800 -0.024 0.000 2.404 29 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.215 29 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.215 29 G C 1.751 176.640 174.900 -0.019 0.000 1.174 29 G CA 0.636 45.722 45.100 -0.023 0.000 0.780 29 G HN 0.359 nan 8.290 nan 0.000 0.537 30 R N -0.530 119.959 120.500 -0.019 0.000 2.120 30 R HA -0.004 4.335 4.340 -0.002 0.000 0.234 30 R C 2.484 178.783 176.300 -0.002 0.000 1.123 30 R CA 1.029 57.113 56.100 -0.027 0.000 0.975 30 R CB -0.465 29.813 30.300 -0.036 0.000 0.866 30 R HN 0.383 nan 8.270 nan 0.000 0.446 31 L N 1.076 122.325 121.223 0.043 0.000 2.042 31 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 31 L C 1.858 178.790 176.870 0.103 0.000 1.076 31 L CA 1.706 56.623 54.840 0.129 0.000 0.749 31 L CB -0.197 41.933 42.059 0.119 0.000 0.893 31 L HN 0.140 nan 8.230 nan 0.000 0.432 32 L N -1.916 119.330 121.223 0.039 0.000 2.217 32 L HA -0.103 4.235 4.340 -0.002 0.000 0.211 32 L C 2.231 179.107 176.870 0.009 0.000 1.107 32 L CA 0.455 55.312 54.840 0.028 0.000 0.783 32 L CB -0.404 41.649 42.059 -0.009 0.000 0.919 32 L HN 0.138 nan 8.230 nan 0.000 0.442 33 V N -1.226 118.677 119.914 -0.019 0.000 2.500 33 V HA -0.111 4.008 4.120 -0.002 0.000 0.243 33 V C 2.224 178.262 176.094 -0.093 0.000 1.039 33 V CA 0.869 63.143 62.300 -0.043 0.000 1.053 33 V CB 0.453 32.247 31.823 -0.049 0.000 0.695 33 V HN 0.148 nan 8.190 nan 0.000 0.463 34 V N -1.451 118.362 119.914 -0.169 0.000 2.591 34 V HA -0.047 4.072 4.120 -0.002 0.000 0.249 34 V C 0.728 176.513 176.094 -0.516 0.000 1.053 34 V CA 1.188 63.254 62.300 -0.390 0.000 1.068 34 V CB -0.467 30.998 31.823 -0.597 0.000 0.689 34 V HN 0.612 nan 8.190 nan 0.000 0.462 35 Y N -0.810 119.493 120.300 0.006 0.000 2.562 35 Y HA 0.396 4.944 4.550 -0.003 0.000 0.363 35 Y C -1.889 173.965 175.900 -0.077 0.000 0.991 35 Y CA -2.931 55.171 58.100 0.003 0.000 1.121 35 Y CB 0.307 38.733 38.460 -0.058 0.000 1.159 35 Y HN 0.189 nan 8.280 nan 0.000 0.651 36 P HA -0.254 nan 4.420 nan 0.000 0.220 36 P C 1.571 178.912 177.300 0.067 0.000 1.144 36 P CA 1.869 65.009 63.100 0.068 0.000 0.800 36 P CB -0.001 31.742 31.700 0.072 0.000 0.772 37 H N -1.143 117.979 119.070 0.086 0.000 2.489 37 H HA -0.044 4.511 4.556 -0.003 0.000 0.293 37 H C 1.168 176.518 175.328 0.037 0.000 1.066 37 H CA 1.896 57.967 56.048 0.039 0.000 1.305 37 H CB -1.690 28.089 29.762 0.028 0.000 1.386 37 H HN 0.173 nan 8.280 nan 0.000 0.551 38 T N -1.074 113.284 114.554 -0.326 0.000 3.051 38 T HA -0.099 4.250 4.350 -0.002 0.000 0.269 38 T C 1.664 176.459 174.700 0.158 0.000 1.127 38 T CA 0.779 62.852 62.100 -0.044 0.000 1.107 38 T CB -0.277 68.603 68.868 0.020 0.000 0.898 38 T HN 0.451 nan 8.240 nan 0.000 0.517 39 Q N 1.046 120.900 119.800 0.090 0.000 2.437 39 Q HA -0.045 4.293 4.340 -0.002 0.000 0.210 39 Q C 2.454 178.456 176.000 0.004 0.000 0.972 39 Q CA 0.756 56.649 55.803 0.150 0.000 0.903 39 Q CB -0.299 28.489 28.738 0.084 0.000 0.967 39 Q HN 0.770 nan 8.270 nan 0.000 0.486 40 R N -0.169 120.204 120.500 -0.212 0.000 2.200 40 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 40 R C 0.859 176.829 176.300 -0.549 0.000 1.127 40 R CA 1.354 57.204 56.100 -0.416 0.000 0.989 40 R CB -0.363 29.585 30.300 -0.586 0.000 0.869 40 R HN 0.184 nan 8.270 nan 0.000 0.459 41 F N -0.416 119.342 119.950 -0.320 0.000 2.776 41 F HA 0.249 4.776 4.527 -0.000 0.000 0.300 41 F C 0.406 175.618 175.800 -0.980 0.000 1.116 41 F CA -0.043 57.546 58.000 -0.685 0.000 1.375 41 F CB 0.325 38.746 39.000 -0.963 0.000 1.109 41 F HN -0.117 nan 8.300 nan 0.000 0.585 42 F N -0.097 119.742 119.950 -0.185 0.000 2.835 42 F HA 0.190 4.715 4.527 -0.003 0.000 0.342 42 F C 1.627 177.281 175.800 -0.243 0.000 1.202 42 F CA -0.938 56.775 58.000 -0.478 0.000 1.240 42 F CB -0.569 38.032 39.000 -0.664 0.000 1.005 42 F HN 0.034 nan 8.300 nan 0.000 0.507 43 E N -0.453 119.734 120.200 -0.022 0.000 2.338 43 E HA -0.145 4.203 4.350 -0.002 0.000 0.197 43 E C 1.608 178.273 176.600 0.108 0.000 1.007 43 E CA 1.401 57.826 56.400 0.042 0.000 0.849 43 E CB -0.213 29.486 29.700 -0.000 0.000 0.774 43 E HN 0.360 nan 8.360 nan 0.000 0.506 44 S N -0.237 115.551 115.700 0.147 0.000 2.607 44 S HA 0.011 4.480 4.470 -0.002 0.000 0.224 44 S C 1.150 175.993 174.600 0.404 0.000 0.969 44 S CA -0.147 58.191 58.200 0.229 0.000 0.927 44 S CB -0.311 63.024 63.200 0.224 0.000 0.772 44 S HN 0.158 nan 8.310 nan 0.000 0.533 45 F N 2.641 122.649 119.950 0.097 0.000 2.780 45 F HA 0.416 4.942 4.527 -0.002 0.000 0.299 45 F C 1.884 177.714 175.800 0.049 0.000 1.146 45 F CA -0.406 57.642 58.000 0.079 0.000 1.428 45 F CB -0.575 38.484 39.000 0.099 0.000 1.115 45 F HN 0.488 nan 8.300 nan 0.000 0.583 46 G N 0.061 108.992 108.800 0.218 0.000 2.475 46 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.223 46 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.223 46 G C -0.824 174.139 174.900 0.105 0.000 1.201 46 G CA -0.393 44.780 45.100 0.122 0.000 0.962 46 G HN 0.153 nan 8.290 nan 0.000 0.586 47 D N 1.098 121.542 120.400 0.073 0.000 2.358 47 D HA 0.432 5.070 4.640 -0.002 0.000 0.258 47 D C 1.101 177.438 176.300 0.062 0.000 1.223 47 D CA 0.177 54.211 54.000 0.055 0.000 0.886 47 D CB 0.123 40.945 40.800 0.037 0.000 1.120 47 D HN 0.485 nan 8.370 nan 0.000 0.482 48 L N 3.165 124.423 121.223 0.059 0.000 3.288 48 L HA 0.106 4.444 4.340 -0.002 0.000 0.293 48 L C 1.649 178.540 176.870 0.035 0.000 1.294 48 L CA -0.192 54.680 54.840 0.054 0.000 1.006 48 L CB 0.240 42.341 42.059 0.070 0.000 1.407 48 L HN 0.365 nan 8.230 nan 0.000 0.592 49 S N -1.759 113.958 115.700 0.028 0.000 2.470 49 S HA 0.028 4.496 4.470 -0.002 0.000 0.225 49 S C 0.972 175.579 174.600 0.012 0.000 1.006 49 S CA 0.569 58.781 58.200 0.019 0.000 0.934 49 S CB -0.143 63.067 63.200 0.017 0.000 0.778 49 S HN 0.455 nan 8.310 nan 0.000 0.517 50 T N -2.999 111.561 114.554 0.009 0.000 2.883 50 T HA 0.600 4.949 4.350 -0.002 0.000 0.296 50 T C -2.679 172.020 174.700 -0.001 0.000 1.117 50 T CA -1.785 60.316 62.100 0.002 0.000 1.006 50 T CB 1.409 70.277 68.868 0.000 0.000 1.191 50 T HN -0.245 nan 8.240 nan 0.000 0.508 51 P HA -0.110 nan 4.420 nan 0.000 0.215 51 P C 1.029 178.323 177.300 -0.010 0.000 1.163 51 P CA 1.278 64.370 63.100 -0.014 0.000 0.894 51 P CB -0.011 31.676 31.700 -0.021 0.000 0.791 52 D N -1.017 119.379 120.400 -0.008 0.000 2.178 52 D HA -0.090 4.548 4.640 -0.002 0.000 0.202 52 D C 1.906 178.206 176.300 -0.000 0.000 0.974 52 D CA 1.370 55.367 54.000 -0.005 0.000 0.841 52 D CB -0.551 40.246 40.800 -0.006 0.000 0.953 52 D HN 0.118 nan 8.370 nan 0.000 0.478 53 A N 0.654 123.477 122.820 0.004 0.000 1.969 53 A HA -0.074 4.244 4.320 -0.002 0.000 0.218 53 A C 2.495 180.088 177.584 0.016 0.000 1.169 53 A CA 0.803 52.847 52.037 0.011 0.000 0.635 53 A CB -0.407 18.603 19.000 0.016 0.000 0.810 53 A HN 0.129 nan 8.150 nan 0.000 0.445 54 V N -0.239 119.683 119.914 0.013 0.000 2.302 54 V HA -0.202 3.917 4.120 -0.002 0.000 0.243 54 V C 2.590 178.689 176.094 0.007 0.000 1.036 54 V CA 1.785 64.094 62.300 0.015 0.000 1.020 54 V CB -0.606 31.221 31.823 0.007 0.000 0.657 54 V HN 0.466 nan 8.190 nan 0.000 0.453 55 M N 0.674 120.273 119.600 -0.001 0.000 2.229 55 M HA 0.003 4.482 4.480 -0.002 0.000 0.264 55 M C 2.078 178.376 176.300 -0.003 0.000 1.063 55 M CA 1.815 57.112 55.300 -0.004 0.000 1.114 55 M CB -1.579 31.016 32.600 -0.008 0.000 1.387 55 M HN 0.434 nan 8.290 nan 0.000 0.420 56 G N -0.222 108.576 108.800 -0.002 0.000 2.939 56 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.210 56 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.210 56 G C 0.639 175.535 174.900 -0.006 0.000 1.160 56 G CA -0.273 44.825 45.100 -0.004 0.000 0.770 56 G HN 0.374 nan 8.290 nan 0.000 0.543 57 N N 1.593 120.293 118.700 -0.001 0.000 2.440 57 N HA 0.059 4.797 4.740 -0.002 0.000 0.265 57 N C -1.148 174.344 175.510 -0.030 0.000 1.239 57 N CA -1.302 51.744 53.050 -0.006 0.000 0.909 57 N CB 2.044 40.543 38.487 0.021 0.000 1.066 57 N HN -0.017 nan 8.380 nan 0.000 0.474 58 P HA -0.105 nan 4.420 nan 0.000 0.218 58 P C 0.692 177.925 177.300 -0.110 0.000 1.149 58 P CA 1.343 64.407 63.100 -0.060 0.000 0.817 58 P CB 0.382 32.049 31.700 -0.055 0.000 0.785 59 K N -0.402 119.879 120.400 -0.198 0.000 2.148 59 K HA -0.033 4.285 4.320 -0.002 0.000 0.204 59 K C 2.035 178.420 176.600 -0.359 0.000 1.050 59 K CA 0.896 56.920 56.287 -0.439 0.000 0.942 59 K CB -0.523 31.477 32.500 -0.834 0.000 0.724 59 K HN 0.023 nan 8.250 nan 0.000 0.446 60 V N 1.727 121.584 119.914 -0.096 0.000 2.379 60 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 60 V C 2.027 178.152 176.094 0.052 0.000 1.044 60 V CA 1.562 63.909 62.300 0.078 0.000 1.036 60 V CB -0.267 31.596 31.823 0.065 0.000 0.664 60 V HN 0.264 nan 8.190 nan 0.000 0.453 61 K N 0.441 120.845 120.400 0.006 0.000 2.002 61 K HA -0.145 4.173 4.320 -0.002 0.000 0.209 61 K C 2.332 178.944 176.600 0.020 0.000 1.048 61 K CA 1.568 57.859 56.287 0.007 0.000 0.930 61 K CB -0.480 32.015 32.500 -0.008 0.000 0.714 61 K HN 0.445 nan 8.250 nan 0.000 0.438 62 A N 1.040 123.864 122.820 0.007 0.000 1.908 62 A HA -0.239 4.079 4.320 -0.002 0.000 0.218 62 A C 1.973 179.621 177.584 0.106 0.000 1.181 62 A CA 1.906 53.961 52.037 0.030 0.000 0.627 62 A CB -0.750 18.244 19.000 -0.009 0.000 0.818 62 A HN 0.352 nan 8.150 nan 0.000 0.445 63 H N -0.499 118.593 119.070 0.036 0.000 2.395 63 H HA 0.040 4.595 4.556 -0.002 0.000 0.299 63 H C 2.218 177.618 175.328 0.119 0.000 1.070 63 H CA 1.476 57.608 56.048 0.139 0.000 1.356 63 H CB -0.587 29.364 29.762 0.316 0.000 1.401 63 H HN 0.346 nan 8.280 nan 0.000 0.524 64 G N 0.482 109.300 108.800 0.030 0.000 2.440 64 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.218 64 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.218 64 G C 1.707 176.594 174.900 -0.021 0.000 1.154 64 G CA 0.955 46.038 45.100 -0.030 0.000 0.767 64 G HN 0.498 nan 8.290 nan 0.000 0.552 65 K N 0.771 121.176 120.400 0.009 0.000 2.097 65 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 65 K C 2.321 178.948 176.600 0.044 0.000 1.049 65 K CA 1.692 57.996 56.287 0.029 0.000 0.933 65 K CB -0.211 32.309 32.500 0.033 0.000 0.717 65 K HN 0.351 nan 8.250 nan 0.000 0.442 66 K N 0.488 120.902 120.400 0.023 0.000 2.031 66 K HA -0.067 4.252 4.320 -0.002 0.000 0.205 66 K C 1.914 178.530 176.600 0.027 0.000 1.049 66 K CA 1.111 57.422 56.287 0.041 0.000 0.939 66 K CB 0.027 32.569 32.500 0.070 0.000 0.717 66 K HN 0.032 nan 8.250 nan 0.000 0.438 67 V N 2.119 121.987 119.914 -0.076 0.000 2.287 67 V HA -0.273 3.845 4.120 -0.002 0.000 0.248 67 V C 2.408 178.565 176.094 0.105 0.000 1.053 67 V CA 1.652 63.941 62.300 -0.017 0.000 1.027 67 V CB -0.331 31.439 31.823 -0.089 0.000 0.646 67 V HN 0.405 nan 8.190 nan 0.000 0.447 68 L N -0.120 121.167 121.223 0.106 0.000 2.291 68 L HA -0.025 4.314 4.340 -0.002 0.000 0.214 68 L C 2.461 179.531 176.870 0.334 0.000 1.120 68 L CA 1.379 56.352 54.840 0.222 0.000 0.799 68 L CB -0.947 41.217 42.059 0.174 0.000 0.925 68 L HN 0.504 nan 8.230 nan 0.000 0.446 69 G N -0.398 108.538 108.800 0.227 0.000 2.421 69 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.216 69 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.216 69 G C 1.698 176.735 174.900 0.227 0.000 1.171 69 G CA 0.740 45.970 45.100 0.216 0.000 0.775 69 G HN 0.470 nan 8.290 nan 0.000 0.543 70 A N 0.040 122.995 122.820 0.225 0.000 2.019 70 A HA 0.105 4.424 4.320 -0.002 0.000 0.219 70 A C 2.135 179.925 177.584 0.343 0.000 1.164 70 A CA 1.438 53.625 52.037 0.250 0.000 0.644 70 A CB -0.465 18.704 19.000 0.282 0.000 0.805 70 A HN 0.413 nan 8.150 nan 0.000 0.449 71 F N 1.331 121.401 119.950 0.199 0.000 2.163 71 F HA -0.129 4.397 4.527 -0.002 0.000 0.297 71 F C 2.491 178.330 175.800 0.066 0.000 1.094 71 F CA 1.861 59.959 58.000 0.163 0.000 1.290 71 F CB -0.150 38.906 39.000 0.093 0.000 1.017 71 F HN 0.211 nan 8.300 nan 0.000 0.483 72 S N 0.090 115.966 115.700 0.294 0.000 2.382 72 S HA -0.199 4.269 4.470 -0.002 0.000 0.228 72 S C 1.429 176.028 174.600 -0.002 0.000 1.027 72 S CA 1.505 59.809 58.200 0.173 0.000 0.991 72 S CB -0.511 62.988 63.200 0.500 0.000 0.823 72 S HN 0.421 nan 8.310 nan 0.000 0.469 73 D N 1.406 121.838 120.400 0.052 0.000 2.144 73 D HA 0.021 4.660 4.640 -0.002 0.000 0.200 73 D C 2.145 178.405 176.300 -0.067 0.000 0.978 73 D CA 1.110 55.116 54.000 0.011 0.000 0.833 73 D CB -0.712 40.102 40.800 0.025 0.000 0.961 73 D HN 0.447 nan 8.370 nan 0.000 0.470 74 G N 0.291 108.991 108.800 -0.166 0.000 2.448 74 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.219 74 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.219 74 G C 1.443 176.187 174.900 -0.260 0.000 1.127 74 G CA 0.148 45.104 45.100 -0.240 0.000 0.766 74 G HN 0.276 nan 8.290 nan 0.000 0.552 75 L N 0.448 121.443 121.223 -0.380 0.000 2.551 75 L HA 0.113 4.451 4.340 -0.002 0.000 0.228 75 L C 2.795 179.499 176.870 -0.276 0.000 1.153 75 L CA 0.525 55.120 54.840 -0.408 0.000 0.851 75 L CB -0.060 41.640 42.059 -0.599 0.000 0.959 75 L HN 0.328 nan 8.230 nan 0.000 0.451 76 A N -1.734 120.941 122.820 -0.242 0.000 2.308 76 A HA 0.036 4.354 4.320 -0.002 0.000 0.217 76 A C 0.413 177.636 177.584 -0.602 0.000 1.216 76 A CA 0.182 52.014 52.037 -0.341 0.000 0.864 76 A CB -0.334 18.483 19.000 -0.305 0.000 0.902 76 A HN 0.468 nan 8.150 nan 0.000 0.499 77 H N -0.979 117.985 119.070 -0.177 0.000 2.716 77 H HA 0.343 4.897 4.556 -0.003 0.000 0.230 77 H C 0.674 175.904 175.328 -0.164 0.000 1.401 77 H CA -0.319 55.630 56.048 -0.165 0.000 1.168 77 H CB 0.204 29.851 29.762 -0.193 0.000 1.935 77 H HN 0.210 nan 8.280 nan 0.000 0.538 78 L N -0.132 121.025 121.223 -0.109 0.000 2.450 78 L HA -0.103 4.236 4.340 -0.002 0.000 0.224 78 L C 0.796 177.615 176.870 -0.085 0.000 1.149 78 L CA 1.076 55.846 54.840 -0.116 0.000 0.816 78 L CB 0.175 42.142 42.059 -0.154 0.000 0.932 78 L HN 0.416 nan 8.230 nan 0.000 0.449 79 D N -1.034 119.328 120.400 -0.064 0.000 2.349 79 D HA 0.003 4.641 4.640 -0.002 0.000 0.214 79 D C 0.427 176.701 176.300 -0.043 0.000 1.063 79 D CA 0.456 54.423 54.000 -0.054 0.000 0.847 79 D CB 0.167 40.937 40.800 -0.051 0.000 0.933 79 D HN 0.067 nan 8.370 nan 0.000 0.513 80 N N 0.454 119.132 118.700 -0.037 0.000 2.687 80 N HA 0.163 4.902 4.740 -0.002 0.000 0.275 80 N C 0.630 176.091 175.510 -0.082 0.000 1.789 80 N CA -0.027 52.989 53.050 -0.057 0.000 0.806 80 N CB 0.161 38.615 38.487 -0.055 0.000 1.256 80 N HN -0.084 nan 8.380 nan 0.000 0.500 81 L N 0.161 121.351 121.223 -0.054 0.000 2.072 81 L HA 0.011 4.350 4.340 -0.002 0.000 0.205 81 L C 2.014 178.899 176.870 0.025 0.000 1.079 81 L CA 0.889 55.733 54.840 0.007 0.000 0.752 81 L CB -0.044 42.051 42.059 0.060 0.000 0.906 81 L HN 0.293 nan 8.230 nan 0.000 0.436 82 K N 0.107 120.461 120.400 -0.077 0.000 2.032 82 K HA -0.142 4.177 4.320 -0.002 0.000 0.209 82 K C 2.110 178.661 176.600 -0.081 0.000 1.048 82 K CA 1.477 57.646 56.287 -0.197 0.000 0.927 82 K CB -0.497 31.731 32.500 -0.453 0.000 0.712 82 K HN 0.382 nan 8.250 nan 0.000 0.441 83 G N 0.654 109.397 108.800 -0.095 0.000 2.404 83 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.215 83 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.215 83 G C 1.487 176.316 174.900 -0.118 0.000 1.174 83 G CA 1.309 46.366 45.100 -0.073 0.000 0.780 83 G HN 0.217 nan 8.290 nan 0.000 0.537 84 T N 0.962 115.371 114.554 -0.242 0.000 2.737 84 T HA -0.123 4.226 4.350 -0.002 0.000 0.269 84 T C 1.625 176.048 174.700 -0.463 0.000 1.040 84 T CA 1.116 62.942 62.100 -0.455 0.000 1.142 84 T CB -0.274 68.201 68.868 -0.654 0.000 0.861 84 T HN 0.220 nan 8.240 nan 0.000 0.456 85 F N 0.476 120.393 119.950 -0.055 0.000 2.664 85 F HA 0.560 5.086 4.527 -0.002 0.000 0.303 85 F C 1.985 177.809 175.800 0.039 0.000 1.092 85 F CA -0.952 57.031 58.000 -0.028 0.000 1.305 85 F CB -0.624 38.338 39.000 -0.063 0.000 1.054 85 F HN 0.079 nan 8.300 nan 0.000 0.565 86 A N 0.369 123.311 122.820 0.203 0.000 1.892 86 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 86 A C 2.383 180.039 177.584 0.119 0.000 1.188 86 A CA 2.711 54.871 52.037 0.205 0.000 0.631 86 A CB -1.312 17.798 19.000 0.183 0.000 0.822 86 A HN 0.396 nan 8.150 nan 0.000 0.447 87 T N -2.520 112.088 114.554 0.088 0.000 2.915 87 T HA -0.040 4.308 4.350 -0.002 0.000 0.269 87 T C 1.622 176.388 174.700 0.110 0.000 1.071 87 T CA 1.323 63.467 62.100 0.072 0.000 1.132 87 T CB -0.250 68.646 68.868 0.046 0.000 0.878 87 T HN 0.094 nan 8.240 nan 0.000 0.479 88 L N 1.243 122.566 121.223 0.167 0.000 2.179 88 L HA 0.220 4.559 4.340 -0.002 0.000 0.208 88 L C 2.848 179.877 176.870 0.265 0.000 1.096 88 L CA 0.945 55.931 54.840 0.244 0.000 0.779 88 L CB -1.270 40.951 42.059 0.270 0.000 0.922 88 L HN 0.347 nan 8.230 nan 0.000 0.443 89 S N -0.561 115.236 115.700 0.162 0.000 2.351 89 S HA -0.224 4.245 4.470 -0.002 0.000 0.220 89 S C 1.895 176.554 174.600 0.098 0.000 1.035 89 S CA 1.631 59.924 58.200 0.156 0.000 1.031 89 S CB -0.094 63.182 63.200 0.127 0.000 0.928 89 S HN 0.494 nan 8.310 nan 0.000 0.433 90 E N 0.204 120.424 120.200 0.034 0.000 2.070 90 E HA -0.218 4.131 4.350 -0.002 0.000 0.197 90 E C 2.136 178.705 176.600 -0.052 0.000 1.004 90 E CA 1.534 57.917 56.400 -0.028 0.000 0.805 90 E CB -0.349 29.352 29.700 0.000 0.000 0.744 90 E HN 0.422 nan 8.360 nan 0.000 0.451 91 L N 0.545 121.776 121.223 0.013 0.000 1.989 91 L HA -0.228 4.111 4.340 -0.002 0.000 0.211 91 L C 2.118 178.919 176.870 -0.114 0.000 1.071 91 L CA 2.025 56.840 54.840 -0.043 0.000 0.749 91 L CB -0.373 41.682 42.059 -0.006 0.000 0.890 91 L HN 0.121 nan 8.230 nan 0.000 0.431 92 H N -1.959 117.090 119.070 -0.035 0.000 2.387 92 H HA -0.209 4.345 4.556 -0.003 0.000 0.299 92 H C 2.372 177.602 175.328 -0.164 0.000 1.099 92 H CA 1.875 57.937 56.048 0.023 0.000 1.315 92 H CB -0.655 29.312 29.762 0.342 0.000 1.380 92 H HN 0.578 nan 8.280 nan 0.000 0.513 93 C N 0.372 119.421 119.300 -0.419 0.000 2.587 93 C HA -0.088 4.371 4.460 -0.002 0.000 0.282 93 C C 2.164 176.881 174.990 -0.455 0.000 1.277 93 C CA 1.116 59.623 59.018 -0.852 0.000 1.702 93 C CB -0.464 26.464 27.740 -1.353 0.000 2.113 93 C HN 0.558 nan 8.230 nan 0.000 0.490 94 D N -0.086 120.108 120.400 -0.342 0.000 2.289 94 D HA 0.005 4.644 4.640 -0.002 0.000 0.207 94 D C 1.997 178.090 176.300 -0.345 0.000 0.966 94 D CA 0.962 54.827 54.000 -0.226 0.000 0.868 94 D CB -0.135 40.629 40.800 -0.060 0.000 0.943 94 D HN 0.406 nan 8.370 nan 0.000 0.514 95 K N -0.308 119.842 120.400 -0.417 0.000 2.286 95 K HA 0.298 4.616 4.320 -0.002 0.000 0.203 95 K C 1.946 178.201 176.600 -0.574 0.000 1.078 95 K CA 0.200 56.247 56.287 -0.401 0.000 0.957 95 K CB 0.134 32.507 32.500 -0.212 0.000 1.018 95 K HN 0.001 nan 8.250 nan 0.000 0.484 96 L N 0.191 121.124 121.223 -0.484 0.000 2.477 96 L HA 0.115 4.454 4.340 -0.002 0.000 0.220 96 L C -0.377 176.385 176.870 -0.181 0.000 1.106 96 L CA 0.099 54.751 54.840 -0.314 0.000 0.851 96 L CB -0.302 41.572 42.059 -0.308 0.000 0.994 96 L HN 0.405 nan 8.230 nan 0.000 0.462 97 H N -0.846 118.211 119.070 -0.021 0.000 2.819 97 H HA -0.096 4.458 4.556 -0.002 0.000 0.315 97 H C -0.368 175.035 175.328 0.125 0.000 1.242 97 H CA 0.133 56.207 56.048 0.043 0.000 1.157 97 H CB -2.154 27.639 29.762 0.052 0.000 1.451 97 H HN 0.063 nan 8.280 nan 0.000 0.430 98 V N 1.463 121.436 119.914 0.097 0.000 2.385 98 V HA 0.041 4.160 4.120 -0.002 0.000 0.269 98 V C 1.022 177.109 176.094 -0.013 0.000 1.043 98 V CA -0.596 61.627 62.300 -0.128 0.000 0.906 98 V CB 1.716 33.333 31.823 -0.344 0.000 0.995 98 V HN 0.286 nan 8.190 nan 0.000 0.467 99 D N 7.694 128.102 120.400 0.014 0.000 2.472 99 D HA 0.050 4.689 4.640 -0.002 0.000 0.248 99 D C -1.468 174.592 176.300 -0.401 0.000 1.174 99 D CA -1.524 52.428 54.000 -0.080 0.000 0.883 99 D CB 1.734 42.547 40.800 0.022 0.000 1.149 99 D HN 0.238 nan 8.370 nan 0.000 0.488 100 P HA -0.146 nan 4.420 nan 0.000 0.221 100 P C 0.950 177.993 177.300 -0.428 0.000 1.145 100 P CA 0.781 63.475 63.100 -0.676 0.000 0.795 100 P CB 0.269 31.684 31.700 -0.476 0.000 0.775 101 E N 0.324 120.363 120.200 -0.270 0.000 2.209 101 E HA -0.204 4.144 4.350 -0.002 0.000 0.196 101 E C 1.455 177.944 176.600 -0.185 0.000 0.993 101 E CA 1.452 57.756 56.400 -0.160 0.000 0.819 101 E CB -1.174 28.468 29.700 -0.096 0.000 0.745 101 E HN 0.284 nan 8.360 nan 0.000 0.477 102 N N -1.221 117.296 118.700 -0.306 0.000 2.289 102 N HA -0.115 4.624 4.740 -0.002 0.000 0.184 102 N C 0.838 176.237 175.510 -0.185 0.000 1.016 102 N CA 1.029 53.917 53.050 -0.271 0.000 0.872 102 N CB -0.126 38.158 38.487 -0.337 0.000 0.973 102 N HN 0.170 nan 8.380 nan 0.000 0.433 103 F N 0.703 120.597 119.950 -0.094 0.000 2.367 103 F HA 0.126 4.652 4.527 -0.001 0.000 0.298 103 F C 2.022 177.776 175.800 -0.076 0.000 1.094 103 F CA 0.457 58.395 58.000 -0.102 0.000 1.409 103 F CB -0.243 38.667 39.000 -0.150 0.000 1.064 103 F HN -0.049 nan 8.300 nan 0.000 0.528 104 R N 0.115 120.653 120.500 0.064 0.000 2.093 104 R HA 0.014 4.353 4.340 -0.002 0.000 0.224 104 R C 2.131 178.424 176.300 -0.011 0.000 1.101 104 R CA 0.894 57.010 56.100 0.027 0.000 0.979 104 R CB -0.620 29.679 30.300 -0.002 0.000 0.877 104 R HN 0.300 nan 8.270 nan 0.000 0.441 105 L N 0.659 121.835 121.223 -0.078 0.000 2.046 105 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 105 L C 2.424 179.274 176.870 -0.033 0.000 1.077 105 L CA 0.801 55.544 54.840 -0.162 0.000 0.747 105 L CB -0.447 41.389 42.059 -0.372 0.000 0.896 105 L HN 0.160 nan 8.230 nan 0.000 0.432 106 L N 0.314 121.542 121.223 0.008 0.000 2.131 106 L HA -0.087 4.251 4.340 -0.002 0.000 0.210 106 L C 2.303 179.187 176.870 0.023 0.000 1.092 106 L CA 1.972 56.835 54.840 0.039 0.000 0.759 106 L CB -0.868 41.229 42.059 0.063 0.000 0.903 106 L HN 0.137 nan 8.230 nan 0.000 0.435 107 G N -1.048 107.775 108.800 0.038 0.000 2.408 107 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 107 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 107 G C 1.410 176.350 174.900 0.067 0.000 1.150 107 G CA 0.679 45.808 45.100 0.049 0.000 0.776 107 G HN 0.424 nan 8.290 nan 0.000 0.542 108 N N 0.238 118.980 118.700 0.071 0.000 2.270 108 N HA -0.052 4.687 4.740 -0.002 0.000 0.181 108 N C 2.291 177.857 175.510 0.094 0.000 1.016 108 N CA 0.653 53.759 53.050 0.093 0.000 0.870 108 N CB -0.195 38.349 38.487 0.095 0.000 0.979 108 N HN 0.185 nan 8.380 nan 0.000 0.431 109 V N 1.208 121.178 119.914 0.093 0.000 2.358 109 V HA -0.144 3.974 4.120 -0.002 0.000 0.246 109 V C 2.317 178.416 176.094 0.008 0.000 1.047 109 V CA 0.863 63.207 62.300 0.074 0.000 1.035 109 V CB -0.498 31.383 31.823 0.097 0.000 0.658 109 V HN 0.192 nan 8.190 nan 0.000 0.452 110 L N 0.214 121.426 121.223 -0.017 0.000 2.043 110 L HA -0.150 4.188 4.340 -0.002 0.000 0.212 110 L C 2.366 179.193 176.870 -0.071 0.000 1.075 110 L CA 1.902 56.699 54.840 -0.071 0.000 0.752 110 L CB -0.660 41.325 42.059 -0.123 0.000 0.891 110 L HN 0.147 nan 8.230 nan 0.000 0.432 111 V N -1.060 118.856 119.914 0.004 0.000 2.295 111 V HA -0.366 3.752 4.120 -0.002 0.000 0.246 111 V C 2.619 178.675 176.094 -0.062 0.000 1.049 111 V CA 1.969 64.290 62.300 0.035 0.000 1.024 111 V CB -0.907 31.030 31.823 0.190 0.000 0.648 111 V HN 0.653 nan 8.190 nan 0.000 0.447 112 C N -0.782 118.513 119.300 -0.008 0.000 2.422 112 C HA -0.072 4.386 4.460 -0.002 0.000 0.279 112 C C 2.733 177.686 174.990 -0.063 0.000 1.305 112 C CA 0.394 59.399 59.018 -0.022 0.000 1.757 112 C CB -0.994 26.748 27.740 0.004 0.000 1.962 112 C HN 0.431 nan 8.230 nan 0.000 0.499 113 V N 1.117 120.980 119.914 -0.085 0.000 2.407 113 V HA -0.199 3.919 4.120 -0.002 0.000 0.248 113 V C 2.386 178.383 176.094 -0.162 0.000 1.055 113 V CA 1.755 64.007 62.300 -0.080 0.000 1.049 113 V CB -0.532 31.209 31.823 -0.136 0.000 0.662 113 V HN 0.573 nan 8.190 nan 0.000 0.455 114 L N -0.197 120.842 121.223 -0.307 0.000 2.093 114 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 114 L C 2.719 179.276 176.870 -0.522 0.000 1.085 114 L CA 1.386 55.971 54.840 -0.426 0.000 0.755 114 L CB -0.770 40.896 42.059 -0.654 0.000 0.904 114 L HN 0.360 nan 8.230 nan 0.000 0.435 115 A N -0.860 121.577 122.820 -0.639 0.000 1.877 115 A HA -0.280 4.039 4.320 -0.002 0.000 0.216 115 A C 2.255 179.835 177.584 -0.007 0.000 1.186 115 A CA 1.651 53.510 52.037 -0.297 0.000 0.620 115 A CB -0.993 17.985 19.000 -0.036 0.000 0.822 115 A HN 0.507 nan 8.150 nan 0.000 0.443 116 H N -1.535 117.485 119.070 -0.084 0.000 2.352 116 H HA -0.176 4.379 4.556 -0.002 0.000 0.299 116 H C 1.993 177.290 175.328 -0.052 0.000 1.097 116 H CA 1.893 57.923 56.048 -0.031 0.000 1.311 116 H CB -0.144 29.620 29.762 0.003 0.000 1.377 116 H HN 0.721 nan 8.280 nan 0.000 0.504 117 H N -1.403 117.462 119.070 -0.342 0.000 2.403 117 H HA -0.074 4.480 4.556 -0.003 0.000 0.298 117 H C 1.361 176.331 175.328 -0.596 0.000 1.059 117 H CA 0.969 56.660 56.048 -0.595 0.000 1.363 117 H CB 0.181 29.461 29.762 -0.803 0.000 1.410 117 H HN 0.341 nan 8.280 nan 0.000 0.528 118 F N 0.224 120.163 119.950 -0.018 0.000 2.749 118 F HA 0.185 4.710 4.527 -0.002 0.000 0.300 118 F C 1.868 177.689 175.800 0.035 0.000 1.103 118 F CA 0.503 58.508 58.000 0.009 0.000 1.342 118 F CB 0.138 39.165 39.000 0.045 0.000 1.098 118 F HN 0.205 nan 8.300 nan 0.000 0.586 119 G N 1.971 110.863 108.800 0.155 0.000 2.634 119 G HA2 -0.455 3.503 3.960 -0.002 0.000 0.309 119 G HA3 -0.455 3.503 3.960 -0.002 0.000 0.309 119 G C 1.520 176.534 174.900 0.191 0.000 1.265 119 G CA 0.784 45.965 45.100 0.135 0.000 0.998 119 G HN 0.264 nan 8.290 nan 0.000 0.551 120 K N 1.161 121.643 120.400 0.138 0.000 2.127 120 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 120 K C 2.031 178.718 176.600 0.145 0.000 1.047 120 K CA 2.413 58.775 56.287 0.124 0.000 0.927 120 K CB -0.750 31.800 32.500 0.083 0.000 0.716 120 K HN 0.760 nan 8.250 nan 0.000 0.450 121 E N -0.238 120.065 120.200 0.173 0.000 2.331 121 E HA -0.116 4.232 4.350 -0.002 0.000 0.199 121 E C -0.405 176.312 176.600 0.194 0.000 1.008 121 E CA 0.150 56.643 56.400 0.155 0.000 0.843 121 E CB -0.086 29.714 29.700 0.167 0.000 0.761 121 E HN 0.255 nan 8.360 nan 0.000 0.507 122 F N 2.135 122.138 119.950 0.089 0.000 2.541 122 F HA 0.092 4.618 4.527 -0.002 0.000 0.351 122 F C 0.150 175.993 175.800 0.073 0.000 1.209 122 F CA -0.498 57.549 58.000 0.078 0.000 1.277 122 F CB -0.210 38.861 39.000 0.118 0.000 1.632 122 F HN -0.227 nan 8.300 nan 0.000 0.619 123 T N 2.257 116.760 114.554 -0.084 0.000 2.868 123 T HA 0.233 4.582 4.350 -0.002 0.000 0.292 123 T C -1.678 172.923 174.700 -0.165 0.000 1.028 123 T CA -1.569 60.485 62.100 -0.077 0.000 1.059 123 T CB 1.189 70.029 68.868 -0.048 0.000 0.991 123 T HN 0.172 nan 8.240 nan 0.000 0.531 124 P HA -0.055 nan 4.420 nan 0.000 0.215 124 P C -1.427 175.815 177.300 -0.097 0.000 1.157 124 P CA 1.352 64.408 63.100 -0.074 0.000 0.874 124 P CB -1.215 30.471 31.700 -0.023 0.000 0.790 125 P HA -0.076 nan 4.420 nan 0.000 0.218 125 P C 1.665 178.905 177.300 -0.100 0.000 1.149 125 P CA 0.947 64.005 63.100 -0.069 0.000 0.817 125 P CB -0.439 31.233 31.700 -0.046 0.000 0.785 126 V N 0.259 120.076 119.914 -0.161 0.000 2.307 126 V HA -0.247 3.871 4.120 -0.002 0.000 0.245 126 V C 2.829 178.756 176.094 -0.280 0.000 1.045 126 V CA 1.884 64.075 62.300 -0.182 0.000 1.024 126 V CB -1.233 30.463 31.823 -0.211 0.000 0.651 126 V HN 0.174 nan 8.190 nan 0.000 0.449 127 Q N 0.135 119.588 119.800 -0.578 0.000 2.112 127 Q HA -0.266 4.072 4.340 -0.002 0.000 0.206 127 Q C 2.229 178.205 176.000 -0.039 0.000 0.987 127 Q CA 2.300 57.843 55.803 -0.433 0.000 0.858 127 Q CB -0.309 28.256 28.738 -0.288 0.000 0.905 127 Q HN 0.619 nan 8.270 nan 0.000 0.420 128 A N 0.772 123.561 122.820 -0.051 0.000 1.940 128 A HA -0.156 4.162 4.320 -0.002 0.000 0.219 128 A C 2.289 179.880 177.584 0.013 0.000 1.176 128 A CA 1.854 53.892 52.037 0.001 0.000 0.631 128 A CB -0.968 18.025 19.000 -0.011 0.000 0.814 128 A HN 0.598 nan 8.150 nan 0.000 0.446 129 A N -1.664 121.148 122.820 -0.014 0.000 1.902 129 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 129 A C 2.082 179.623 177.584 -0.071 0.000 1.181 129 A CA 1.532 53.531 52.037 -0.062 0.000 0.623 129 A CB -0.777 18.154 19.000 -0.115 0.000 0.818 129 A HN 0.572 nan 8.150 nan 0.000 0.443 130 Y N 0.290 120.620 120.300 0.051 0.000 2.352 130 Y HA -0.171 4.378 4.550 -0.003 0.000 0.292 130 Y C 2.797 178.776 175.900 0.132 0.000 1.136 130 Y CA 1.578 59.763 58.100 0.142 0.000 1.227 130 Y CB 0.017 38.655 38.460 0.295 0.000 0.991 130 Y HN 0.337 nan 8.280 nan 0.000 0.545 131 Q N 0.375 120.309 119.800 0.223 0.000 2.079 131 Q HA -0.179 4.159 4.340 -0.002 0.000 0.200 131 Q C 2.023 178.084 176.000 0.101 0.000 0.974 131 Q CA 1.344 57.243 55.803 0.160 0.000 0.840 131 Q CB -0.280 28.529 28.738 0.118 0.000 0.898 131 Q HN 0.486 nan 8.270 nan 0.000 0.430 132 K N 0.065 120.499 120.400 0.056 0.000 2.097 132 K HA -0.078 4.240 4.320 -0.002 0.000 0.206 132 K C 2.216 178.821 176.600 0.008 0.000 1.049 132 K CA 1.074 57.375 56.287 0.023 0.000 0.933 132 K CB -0.041 32.458 32.500 -0.002 0.000 0.717 132 K HN -0.030 nan 8.250 nan 0.000 0.442 133 V N 1.325 121.232 119.914 -0.011 0.000 2.295 133 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 133 V C 2.361 178.495 176.094 0.066 0.000 1.049 133 V CA 1.946 64.225 62.300 -0.035 0.000 1.024 133 V CB -0.470 31.268 31.823 -0.142 0.000 0.648 133 V HN 0.256 nan 8.190 nan 0.000 0.447 134 V N -0.785 119.231 119.914 0.171 0.000 2.427 134 V HA -0.086 4.033 4.120 -0.002 0.000 0.248 134 V C 2.494 178.651 176.094 0.105 0.000 1.051 134 V CA 1.747 64.171 62.300 0.207 0.000 1.048 134 V CB -1.347 30.612 31.823 0.226 0.000 0.666 134 V HN 0.372 nan 8.190 nan 0.000 0.456 135 A N 1.493 124.359 122.820 0.076 0.000 1.908 135 A HA 0.001 4.320 4.320 -0.002 0.000 0.218 135 A C 2.398 179.994 177.584 0.019 0.000 1.181 135 A CA 2.179 54.242 52.037 0.045 0.000 0.627 135 A CB -1.540 17.484 19.000 0.039 0.000 0.818 135 A HN 0.726 nan 8.150 nan 0.000 0.445 136 G N -0.725 108.079 108.800 0.007 0.000 2.402 136 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.216 136 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.216 136 G C 1.511 176.389 174.900 -0.037 0.000 1.162 136 G CA 1.182 46.273 45.100 -0.015 0.000 0.777 136 G HN 0.317 nan 8.290 nan 0.000 0.539 137 V N 1.613 121.495 119.914 -0.052 0.000 2.295 137 V HA -0.133 3.986 4.120 -0.002 0.000 0.246 137 V C 3.344 179.302 176.094 -0.227 0.000 1.049 137 V CA 2.021 64.226 62.300 -0.158 0.000 1.024 137 V CB -0.898 30.855 31.823 -0.116 0.000 0.648 137 V HN 0.472 nan 8.190 nan 0.000 0.447 138 A N 0.550 123.310 122.820 -0.100 0.000 1.883 138 A HA -0.260 4.058 4.320 -0.002 0.000 0.217 138 A C 2.052 179.605 177.584 -0.051 0.000 1.186 138 A CA 2.220 54.220 52.037 -0.063 0.000 0.624 138 A CB -0.721 18.309 19.000 0.051 0.000 0.822 138 A HN 0.601 nan 8.150 nan 0.000 0.444 139 N N 0.331 119.016 118.700 -0.025 0.000 2.188 139 N HA -0.076 4.663 4.740 -0.002 0.000 0.184 139 N C 1.827 177.350 175.510 0.022 0.000 1.018 139 N CA 1.485 54.538 53.050 0.005 0.000 0.858 139 N CB -0.571 37.923 38.487 0.010 0.000 0.989 139 N HN 0.493 nan 8.380 nan 0.000 0.426 140 A N 0.987 123.795 122.820 -0.019 0.000 1.898 140 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 140 A C 2.282 179.910 177.584 0.072 0.000 1.181 140 A CA 0.758 52.821 52.037 0.043 0.000 0.620 140 A CB -0.682 18.365 19.000 0.078 0.000 0.819 140 A HN 0.209 nan 8.150 nan 0.000 0.442 141 L N -0.971 120.126 121.223 -0.210 0.000 2.362 141 L HA -0.111 4.228 4.340 -0.002 0.000 0.219 141 L C 2.589 179.448 176.870 -0.019 0.000 1.134 141 L CA 0.758 55.389 54.840 -0.348 0.000 0.807 141 L CB -0.155 41.233 42.059 -1.118 0.000 0.927 141 L HN 0.449 nan 8.230 nan 0.000 0.447 142 A N -1.179 121.674 122.820 0.055 0.000 2.267 142 A HA -0.082 4.236 4.320 -0.002 0.000 0.213 142 A C 1.880 179.580 177.584 0.192 0.000 1.192 142 A CA 0.426 52.493 52.037 0.050 0.000 0.851 142 A CB -0.632 18.327 19.000 -0.068 0.000 0.881 142 A HN 0.620 nan 8.150 nan 0.000 0.494 143 H N -0.886 118.260 119.070 0.125 0.000 2.491 143 H HA 0.117 4.671 4.556 -0.002 0.000 0.290 143 H C 1.052 176.486 175.328 0.177 0.000 1.050 143 H CA 1.595 57.716 56.048 0.122 0.000 1.309 143 H CB 0.158 29.966 29.762 0.077 0.000 1.392 143 H HN 0.072 nan 8.280 nan 0.000 0.554 144 K N 0.745 120.961 120.400 -0.307 0.000 2.437 144 K HA 0.047 4.365 4.320 -0.002 0.000 0.198 144 K C -0.781 175.881 176.600 0.104 0.000 1.024 144 K CA -0.178 55.989 56.287 -0.199 0.000 1.148 144 K CB -0.293 32.070 32.500 -0.229 0.000 0.860 144 K HN 0.345 nan 8.250 nan 0.000 0.515 145 Y N 1.407 121.706 120.300 -0.001 0.000 2.346 145 Y HA 0.085 4.633 4.550 -0.003 0.000 0.330 145 Y C 1.106 177.035 175.900 0.049 0.000 1.178 145 Y CA -0.223 57.876 58.100 -0.002 0.000 1.331 145 Y CB 0.509 38.972 38.460 0.005 0.000 1.253 145 Y HN 0.280 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.135 119.070 0.108 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.087 56.048 0.064 0.000 1.023 146 H CB 0.000 29.773 29.762 0.018 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496