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 1a0u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 H N 3.792 122.839 119.070 -0.039 0.000 2.423 2 H HA 0.540 5.094 4.556 -0.003 0.000 0.237 2 H C -1.778 173.524 175.328 -0.044 0.000 1.391 2 H CA -0.469 55.558 56.048 -0.036 0.000 1.453 2 H CB 0.880 30.627 29.762 -0.026 0.000 1.484 2 H HN 0.577 nan 8.280 nan 0.000 0.505 3 L N 4.103 125.146 121.223 -0.299 0.000 2.280 3 L HA 0.159 4.497 4.340 -0.003 0.000 0.287 3 L C 0.788 177.460 176.870 -0.329 0.000 1.023 3 L CA -0.319 54.342 54.840 -0.298 0.000 0.819 3 L CB 1.608 43.553 42.059 -0.190 0.000 1.212 3 L HN 0.566 nan 8.230 nan 0.000 0.420 4 T N 2.190 116.540 114.554 -0.339 0.000 2.900 4 T HA 0.217 4.566 4.350 -0.003 0.000 0.307 4 T C -1.700 172.908 174.700 -0.154 0.000 1.065 4 T CA -1.165 60.796 62.100 -0.232 0.000 1.105 4 T CB 0.982 69.743 68.868 -0.178 0.000 0.979 4 T HN 0.438 nan 8.240 nan 0.000 0.544 5 P HA -0.150 nan 4.420 nan 0.000 0.216 5 P C 1.335 178.587 177.300 -0.081 0.000 1.153 5 P CA 1.424 64.472 63.100 -0.087 0.000 0.858 5 P CB -0.047 31.615 31.700 -0.064 0.000 0.789 6 E N -0.100 120.055 120.200 -0.076 0.000 2.347 6 E HA -0.136 4.212 4.350 -0.003 0.000 0.196 6 E C 1.655 178.208 176.600 -0.078 0.000 1.008 6 E CA 0.771 57.132 56.400 -0.064 0.000 0.852 6 E CB -0.580 29.089 29.700 -0.051 0.000 0.783 6 E HN 0.407 nan 8.360 nan 0.000 0.505 7 E N 1.321 121.458 120.200 -0.104 0.000 2.122 7 E HA -0.090 4.258 4.350 -0.003 0.000 0.190 7 E C 2.000 178.515 176.600 -0.143 0.000 0.977 7 E CA 0.574 56.901 56.400 -0.123 0.000 0.820 7 E CB 0.093 29.705 29.700 -0.146 0.000 0.770 7 E HN 0.098 nan 8.360 nan 0.000 0.462 8 K N 1.010 121.327 120.400 -0.139 0.000 2.148 8 K HA -0.117 4.201 4.320 -0.003 0.000 0.204 8 K C 2.241 178.775 176.600 -0.111 0.000 1.050 8 K CA 1.472 57.673 56.287 -0.143 0.000 0.942 8 K CB -0.023 32.398 32.500 -0.131 0.000 0.724 8 K HN 0.032 nan 8.250 nan 0.000 0.446 9 S N -0.048 115.602 115.700 -0.082 0.000 2.387 9 S HA -0.033 4.435 4.470 -0.003 0.000 0.226 9 S C 2.164 176.742 174.600 -0.036 0.000 1.026 9 S CA 0.781 58.950 58.200 -0.052 0.000 0.972 9 S CB -0.270 62.906 63.200 -0.040 0.000 0.814 9 S HN 0.377 nan 8.310 nan 0.000 0.477 10 A N 1.275 124.066 122.820 -0.048 0.000 1.902 10 A HA 0.073 4.391 4.320 -0.003 0.000 0.217 10 A C 2.422 180.006 177.584 0.000 0.000 1.181 10 A CA 1.702 53.724 52.037 -0.025 0.000 0.623 10 A CB -1.159 17.815 19.000 -0.043 0.000 0.818 10 A HN 0.478 nan 8.150 nan 0.000 0.443 11 V N -0.655 119.197 119.914 -0.104 0.000 2.261 11 V HA -0.218 3.900 4.120 -0.003 0.000 0.246 11 V C 2.771 178.891 176.094 0.044 0.000 1.047 11 V CA 2.522 64.688 62.300 -0.224 0.000 1.015 11 V CB -1.107 30.416 31.823 -0.500 0.000 0.642 11 V HN 0.589 nan 8.190 nan 0.000 0.446 12 T N 0.055 114.610 114.554 0.002 0.000 2.746 12 T HA -0.160 4.188 4.350 -0.003 0.000 0.267 12 T C 2.015 176.790 174.700 0.124 0.000 1.039 12 T CA 1.605 63.746 62.100 0.068 0.000 1.142 12 T CB -0.397 68.466 68.868 -0.009 0.000 0.866 12 T HN 0.569 nan 8.240 nan 0.000 0.444 13 A N 1.103 123.971 122.820 0.080 0.000 1.851 13 A HA -0.064 4.254 4.320 -0.003 0.000 0.216 13 A C 2.254 179.889 177.584 0.085 0.000 1.195 13 A CA 1.557 53.635 52.037 0.069 0.000 0.622 13 A CB -1.016 18.007 19.000 0.038 0.000 0.831 13 A HN 0.425 nan 8.150 nan 0.000 0.444 14 L N -1.371 119.912 121.223 0.100 0.000 2.017 14 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 14 L C 2.375 179.287 176.870 0.069 0.000 1.073 14 L CA 1.790 56.621 54.840 -0.015 0.000 0.745 14 L CB -0.425 41.626 42.059 -0.014 0.000 0.894 14 L HN 0.695 nan 8.230 nan 0.000 0.432 15 W N 0.277 121.638 121.300 0.102 0.000 2.387 15 W HA -0.176 4.482 4.660 -0.003 0.000 0.272 15 W C 1.908 178.490 176.519 0.106 0.000 1.224 15 W CA 1.223 58.657 57.345 0.148 0.000 1.210 15 W CB -0.327 29.255 29.460 0.202 0.000 1.125 15 W HN 0.398 nan 8.180 nan 0.000 0.572 16 G N 0.663 109.563 108.800 0.165 0.000 2.432 16 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.219 16 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.219 16 G C 1.492 176.410 174.900 0.030 0.000 1.135 16 G CA 0.806 45.959 45.100 0.090 0.000 0.767 16 G HN 0.280 nan 8.290 nan 0.000 0.550 17 K N -0.118 120.309 120.400 0.044 0.000 2.400 17 K HA 0.195 4.514 4.320 -0.003 0.000 0.194 17 K C 0.329 177.001 176.600 0.120 0.000 1.033 17 K CA -0.256 56.108 56.287 0.129 0.000 1.021 17 K CB 0.570 33.255 32.500 0.307 0.000 0.808 17 K HN 0.143 nan 8.250 nan 0.000 0.505 18 V N 3.027 122.898 119.914 -0.072 0.000 2.614 18 V HA -0.014 4.104 4.120 -0.003 0.000 0.291 18 V C 0.235 176.183 176.094 -0.244 0.000 1.049 18 V CA -0.641 61.513 62.300 -0.243 0.000 1.038 18 V CB 0.888 32.215 31.823 -0.828 0.000 0.980 18 V HN 0.244 nan 8.190 nan 0.000 0.481 19 N N 4.126 122.722 118.700 -0.174 0.000 2.645 19 N HA 0.076 4.815 4.740 -0.003 0.000 0.233 19 N C 0.770 176.198 175.510 -0.137 0.000 1.058 19 N CA 0.028 53.008 53.050 -0.116 0.000 0.942 19 N CB 1.353 39.801 38.487 -0.065 0.000 1.210 19 N HN 0.540 nan 8.380 nan 0.000 0.512 20 V N 2.455 122.293 119.914 -0.126 0.000 2.469 20 V HA -0.205 3.913 4.120 -0.003 0.000 0.251 20 V C 1.277 177.357 176.094 -0.022 0.000 1.064 20 V CA 1.927 64.190 62.300 -0.063 0.000 1.066 20 V CB -0.252 31.609 31.823 0.064 0.000 0.667 20 V HN 0.467 nan 8.190 nan 0.000 0.461 21 D N 0.321 120.711 120.400 -0.017 0.000 2.087 21 D HA -0.247 4.392 4.640 -0.003 0.000 0.192 21 D C 2.081 178.370 176.300 -0.020 0.000 0.993 21 D CA 2.244 56.239 54.000 -0.009 0.000 0.828 21 D CB -0.289 40.507 40.800 -0.007 0.000 0.968 21 D HN 0.841 nan 8.370 nan 0.000 0.448 22 E N 0.782 120.964 120.200 -0.029 0.000 2.031 22 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 22 E C 2.215 178.791 176.600 -0.041 0.000 0.994 22 E CA 0.956 57.345 56.400 -0.019 0.000 0.800 22 E CB 0.027 29.725 29.700 -0.002 0.000 0.752 22 E HN -0.020 nan 8.360 nan 0.000 0.447 23 V N 1.062 120.910 119.914 -0.109 0.000 2.407 23 V HA -0.181 3.937 4.120 -0.003 0.000 0.248 23 V C 2.430 178.455 176.094 -0.115 0.000 1.055 23 V CA 1.849 64.031 62.300 -0.197 0.000 1.049 23 V CB -0.907 30.731 31.823 -0.308 0.000 0.662 23 V HN 0.555 nan 8.190 nan 0.000 0.455 24 G N 0.154 108.915 108.800 -0.064 0.000 2.446 24 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.217 24 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.217 24 G C 1.629 176.512 174.900 -0.029 0.000 1.168 24 G CA 0.981 46.063 45.100 -0.031 0.000 0.771 24 G HN 0.578 nan 8.290 nan 0.000 0.551 25 G N 0.020 108.806 108.800 -0.024 0.000 2.402 25 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.216 25 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.216 25 G C 1.639 176.526 174.900 -0.021 0.000 1.162 25 G CA 0.976 46.066 45.100 -0.016 0.000 0.777 25 G HN 0.408 nan 8.290 nan 0.000 0.539 26 E N 0.552 120.736 120.200 -0.026 0.000 2.072 26 E HA -0.069 4.280 4.350 -0.003 0.000 0.191 26 E C 2.965 179.540 176.600 -0.042 0.000 0.985 26 E CA 0.961 57.348 56.400 -0.022 0.000 0.801 26 E CB -0.181 29.521 29.700 0.003 0.000 0.750 26 E HN 0.348 nan 8.360 nan 0.000 0.452 27 A N 1.102 123.886 122.820 -0.060 0.000 1.873 27 A HA -0.157 4.161 4.320 -0.003 0.000 0.215 27 A C 2.201 179.766 177.584 -0.031 0.000 1.186 27 A CA 1.044 53.046 52.037 -0.058 0.000 0.616 27 A CB -0.619 18.330 19.000 -0.084 0.000 0.823 27 A HN 0.225 nan 8.150 nan 0.000 0.442 28 L N -0.001 121.208 121.223 -0.024 0.000 2.056 28 L HA -0.003 4.335 4.340 -0.003 0.000 0.207 28 L C 2.474 179.322 176.870 -0.037 0.000 1.078 28 L CA 2.153 56.984 54.840 -0.015 0.000 0.749 28 L CB -0.930 41.129 42.059 -0.000 0.000 0.901 28 L HN 0.335 nan 8.230 nan 0.000 0.433 29 G N -0.925 107.853 108.800 -0.036 0.000 2.459 29 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.217 29 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.217 29 G C 1.758 176.627 174.900 -0.050 0.000 1.183 29 G CA 0.821 45.897 45.100 -0.041 0.000 0.776 29 G HN 0.349 nan 8.290 nan 0.000 0.552 30 R N -0.506 119.962 120.500 -0.054 0.000 2.105 30 R HA -0.037 4.302 4.340 -0.003 0.000 0.239 30 R C 2.543 178.799 176.300 -0.073 0.000 1.135 30 R CA 1.207 57.262 56.100 -0.074 0.000 0.967 30 R CB -0.494 29.762 30.300 -0.074 0.000 0.861 30 R HN 0.396 nan 8.270 nan 0.000 0.442 31 L N 1.083 122.296 121.223 -0.017 0.000 2.012 31 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 31 L C 1.936 178.799 176.870 -0.013 0.000 1.073 31 L CA 1.697 56.567 54.840 0.049 0.000 0.748 31 L CB -0.261 41.847 42.059 0.082 0.000 0.891 31 L HN 0.138 nan 8.230 nan 0.000 0.431 32 L N -1.640 119.564 121.223 -0.031 0.000 2.201 32 L HA -0.156 4.183 4.340 -0.003 0.000 0.212 32 L C 2.256 179.078 176.870 -0.080 0.000 1.105 32 L CA 0.658 55.477 54.840 -0.035 0.000 0.775 32 L CB -0.563 41.478 42.059 -0.029 0.000 0.913 32 L HN 0.191 nan 8.230 nan 0.000 0.440 33 V N -1.133 118.715 119.914 -0.110 0.000 2.374 33 V HA -0.121 3.997 4.120 -0.003 0.000 0.241 33 V C 2.301 178.258 176.094 -0.228 0.000 1.034 33 V CA 0.948 63.170 62.300 -0.131 0.000 1.037 33 V CB 0.279 32.039 31.823 -0.105 0.000 0.682 33 V HN 0.132 nan 8.190 nan 0.000 0.463 34 V N -1.212 118.486 119.914 -0.361 0.000 2.453 34 V HA -0.125 3.994 4.120 -0.003 0.000 0.247 34 V C 0.798 176.308 176.094 -0.973 0.000 1.048 34 V CA 1.373 63.275 62.300 -0.664 0.000 1.049 34 V CB -0.651 30.679 31.823 -0.821 0.000 0.672 34 V HN 0.629 nan 8.190 nan 0.000 0.457 35 Y N 0.048 120.099 120.300 -0.416 0.000 2.658 35 Y HA 0.404 4.952 4.550 -0.003 0.000 0.362 35 Y C -1.753 173.682 175.900 -0.775 0.000 1.017 35 Y CA -3.062 54.442 58.100 -0.993 0.000 1.134 35 Y CB 0.260 37.993 38.460 -1.211 0.000 1.144 35 Y HN 0.139 nan 8.280 nan 0.000 0.655 36 P HA -0.196 nan 4.420 nan 0.000 0.222 36 P C 1.139 178.463 177.300 0.041 0.000 1.142 36 P CA 1.522 64.584 63.100 -0.064 0.000 0.788 36 P CB -0.078 31.639 31.700 0.028 0.000 0.767 37 W N 0.883 122.237 121.300 0.090 0.000 2.425 37 W HA -0.091 4.567 4.660 -0.003 0.000 0.277 37 W C 1.721 178.261 176.519 0.036 0.000 1.231 37 W CA 1.533 58.901 57.345 0.039 0.000 1.248 37 W CB -2.479 26.999 29.460 0.031 0.000 1.117 37 W HN -0.045 nan 8.180 nan 0.000 0.568 38 T N -1.273 113.224 114.554 -0.096 0.000 3.051 38 T HA -0.173 4.175 4.350 -0.003 0.000 0.269 38 T C 1.488 176.328 174.700 0.233 0.000 1.127 38 T CA 1.483 63.651 62.100 0.112 0.000 1.107 38 T CB -0.552 68.363 68.868 0.078 0.000 0.898 38 T HN 0.486 nan 8.240 nan 0.000 0.517 39 Q N 0.966 120.850 119.800 0.140 0.000 2.437 39 Q HA -0.040 4.298 4.340 -0.003 0.000 0.210 39 Q C 2.490 178.501 176.000 0.018 0.000 0.972 39 Q CA 0.830 56.746 55.803 0.189 0.000 0.903 39 Q CB -0.277 28.527 28.738 0.110 0.000 0.967 39 Q HN 0.769 nan 8.270 nan 0.000 0.486 40 R N -0.133 120.256 120.500 -0.184 0.000 2.170 40 R HA -0.158 4.181 4.340 -0.003 0.000 0.242 40 R C 0.975 176.919 176.300 -0.593 0.000 1.145 40 R CA 1.486 57.333 56.100 -0.422 0.000 0.984 40 R CB -0.484 29.451 30.300 -0.607 0.000 0.869 40 R HN 0.197 nan 8.270 nan 0.000 0.455 41 F N -0.059 119.626 119.950 -0.441 0.000 2.743 41 F HA 0.214 4.741 4.527 -0.000 0.000 0.297 41 F C 0.486 175.639 175.800 -1.078 0.000 1.131 41 F CA 0.031 57.529 58.000 -0.836 0.000 1.426 41 F CB 0.246 38.550 39.000 -1.160 0.000 1.116 41 F HN -0.125 nan 8.300 nan 0.000 0.583 42 F N 0.278 120.100 119.950 -0.213 0.000 2.928 42 F HA 0.222 4.747 4.527 -0.003 0.000 0.337 42 F C 1.518 177.174 175.800 -0.240 0.000 1.259 42 F CA -0.995 56.693 58.000 -0.521 0.000 1.267 42 F CB -0.760 37.723 39.000 -0.861 0.000 0.986 42 F HN 0.059 nan 8.300 nan 0.000 0.507 43 E N -0.636 119.547 120.200 -0.028 0.000 2.347 43 E HA -0.137 4.211 4.350 -0.003 0.000 0.196 43 E C 1.585 178.248 176.600 0.105 0.000 1.008 43 E CA 1.312 57.735 56.400 0.038 0.000 0.852 43 E CB -0.175 29.526 29.700 0.002 0.000 0.783 43 E HN 0.410 nan 8.360 nan 0.000 0.505 44 S N -0.312 115.478 115.700 0.149 0.000 2.593 44 S HA 0.051 4.519 4.470 -0.003 0.000 0.217 44 S C 1.168 176.000 174.600 0.387 0.000 0.966 44 S CA -0.351 57.983 58.200 0.223 0.000 0.914 44 S CB -0.300 63.024 63.200 0.208 0.000 0.776 44 S HN 0.118 nan 8.310 nan 0.000 0.523 45 F N 2.722 122.733 119.950 0.102 0.000 2.710 45 F HA 0.399 4.924 4.527 -0.002 0.000 0.298 45 F C 1.959 177.790 175.800 0.052 0.000 1.137 45 F CA -0.368 57.681 58.000 0.081 0.000 1.444 45 F CB -0.676 38.379 39.000 0.092 0.000 1.111 45 F HN 0.489 nan 8.300 nan 0.000 0.580 46 G N 0.156 109.092 108.800 0.227 0.000 2.503 46 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.235 46 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.235 46 G C -0.680 174.288 174.900 0.113 0.000 1.179 46 G CA -0.265 44.913 45.100 0.129 0.000 0.944 46 G HN 0.202 nan 8.290 nan 0.000 0.580 47 D N 1.182 121.630 120.400 0.079 0.000 2.346 47 D HA 0.472 5.110 4.640 -0.003 0.000 0.260 47 D C 1.216 177.554 176.300 0.063 0.000 1.252 47 D CA 0.250 54.286 54.000 0.060 0.000 0.895 47 D CB 0.072 40.895 40.800 0.038 0.000 1.097 47 D HN 0.474 nan 8.370 nan 0.000 0.489 48 L N 2.959 124.219 121.223 0.061 0.000 3.229 48 L HA 0.086 4.424 4.340 -0.003 0.000 0.286 48 L C 1.923 178.813 176.870 0.033 0.000 1.239 48 L CA -0.158 54.714 54.840 0.053 0.000 1.035 48 L CB 0.166 42.270 42.059 0.075 0.000 1.408 48 L HN 0.382 nan 8.230 nan 0.000 0.593 49 S N -0.749 114.968 115.700 0.028 0.000 2.419 49 S HA -0.084 4.385 4.470 -0.003 0.000 0.235 49 S C 1.058 175.664 174.600 0.010 0.000 1.019 49 S CA 1.223 59.434 58.200 0.020 0.000 0.982 49 S CB -0.471 62.740 63.200 0.019 0.000 0.789 49 S HN 0.534 nan 8.310 nan 0.000 0.490 50 T N -3.785 110.773 114.554 0.006 0.000 2.865 50 T HA 0.598 4.946 4.350 -0.003 0.000 0.294 50 T C -2.782 171.912 174.700 -0.010 0.000 1.119 50 T CA -1.687 60.411 62.100 -0.003 0.000 1.007 50 T CB 1.342 70.208 68.868 -0.003 0.000 1.225 50 T HN -0.189 nan 8.240 nan 0.000 0.515 51 P HA -0.050 nan 4.420 nan 0.000 0.215 51 P C 1.002 178.289 177.300 -0.022 0.000 1.153 51 P CA 1.128 64.211 63.100 -0.028 0.000 0.853 51 P CB 0.006 31.684 31.700 -0.037 0.000 0.788 52 D N -0.553 119.837 120.400 -0.017 0.000 2.144 52 D HA -0.090 4.548 4.640 -0.003 0.000 0.200 52 D C 1.972 178.267 176.300 -0.008 0.000 0.978 52 D CA 1.399 55.391 54.000 -0.014 0.000 0.833 52 D CB -0.487 40.306 40.800 -0.012 0.000 0.961 52 D HN 0.092 nan 8.370 nan 0.000 0.470 53 A N 0.999 123.818 122.820 -0.003 0.000 1.933 53 A HA -0.116 4.203 4.320 -0.003 0.000 0.218 53 A C 2.540 180.131 177.584 0.010 0.000 1.175 53 A CA 1.078 53.118 52.037 0.006 0.000 0.628 53 A CB -0.576 18.431 19.000 0.013 0.000 0.814 53 A HN 0.120 nan 8.150 nan 0.000 0.444 54 V N -0.190 119.727 119.914 0.005 0.000 2.273 54 V HA -0.212 3.907 4.120 -0.003 0.000 0.242 54 V C 2.629 178.720 176.094 -0.004 0.000 1.035 54 V CA 1.809 64.112 62.300 0.006 0.000 1.013 54 V CB -0.636 31.183 31.823 -0.007 0.000 0.652 54 V HN 0.479 nan 8.190 nan 0.000 0.452 55 M N 0.726 120.317 119.600 -0.015 0.000 2.149 55 M HA -0.099 4.379 4.480 -0.003 0.000 0.261 55 M C 2.066 178.357 176.300 -0.015 0.000 1.064 55 M CA 2.094 57.383 55.300 -0.018 0.000 1.102 55 M CB -1.665 30.921 32.600 -0.024 0.000 1.369 55 M HN 0.465 nan 8.290 nan 0.000 0.408 56 G N -0.393 108.399 108.800 -0.013 0.000 2.986 56 G HA2 -0.070 3.889 3.960 -0.003 0.000 0.213 56 G HA3 -0.070 3.889 3.960 -0.003 0.000 0.213 56 G C 0.634 175.524 174.900 -0.017 0.000 1.156 56 G CA -0.283 44.808 45.100 -0.014 0.000 0.763 56 G HN 0.394 nan 8.290 nan 0.000 0.547 57 N N 1.802 120.495 118.700 -0.013 0.000 2.414 57 N HA 0.038 4.777 4.740 -0.003 0.000 0.268 57 N C -0.971 174.508 175.510 -0.051 0.000 1.286 57 N CA -1.296 51.742 53.050 -0.020 0.000 0.896 57 N CB 1.893 40.386 38.487 0.009 0.000 1.093 57 N HN 0.010 nan 8.380 nan 0.000 0.480 58 P HA -0.152 nan 4.420 nan 0.000 0.218 58 P C 0.649 177.867 177.300 -0.137 0.000 1.148 58 P CA 1.458 64.511 63.100 -0.078 0.000 0.822 58 P CB 0.398 32.060 31.700 -0.063 0.000 0.784 59 K N -0.409 119.853 120.400 -0.231 0.000 2.103 59 K HA -0.021 4.297 4.320 -0.003 0.000 0.204 59 K C 2.121 178.421 176.600 -0.500 0.000 1.052 59 K CA 0.932 56.915 56.287 -0.507 0.000 0.945 59 K CB -0.548 31.424 32.500 -0.881 0.000 0.722 59 K HN 0.011 nan 8.250 nan 0.000 0.443 60 V N 2.155 121.944 119.914 -0.208 0.000 2.358 60 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 60 V C 2.052 178.152 176.094 0.010 0.000 1.047 60 V CA 1.605 63.914 62.300 0.014 0.000 1.035 60 V CB -0.353 31.494 31.823 0.040 0.000 0.658 60 V HN 0.278 nan 8.190 nan 0.000 0.452 61 K N 0.509 120.889 120.400 -0.032 0.000 2.057 61 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 61 K C 2.321 178.915 176.600 -0.009 0.000 1.049 61 K CA 1.555 57.831 56.287 -0.019 0.000 0.931 61 K CB -0.422 32.061 32.500 -0.028 0.000 0.714 61 K HN 0.465 nan 8.250 nan 0.000 0.440 62 A N 1.030 123.836 122.820 -0.024 0.000 1.898 62 A HA -0.202 4.116 4.320 -0.003 0.000 0.216 62 A C 1.982 179.596 177.584 0.050 0.000 1.181 62 A CA 1.654 53.689 52.037 -0.004 0.000 0.620 62 A CB -0.690 18.286 19.000 -0.040 0.000 0.819 62 A HN 0.328 nan 8.150 nan 0.000 0.442 63 H N -0.389 118.677 119.070 -0.007 0.000 2.326 63 H HA 0.003 4.557 4.556 -0.002 0.000 0.301 63 H C 2.236 177.625 175.328 0.101 0.000 1.081 63 H CA 1.785 57.899 56.048 0.110 0.000 1.334 63 H CB -0.568 29.366 29.762 0.286 0.000 1.385 63 H HN 0.354 nan 8.280 nan 0.000 0.504 64 G N 0.552 109.378 108.800 0.044 0.000 2.442 64 G HA2 -0.358 3.601 3.960 -0.003 0.000 0.219 64 G HA3 -0.358 3.601 3.960 -0.003 0.000 0.219 64 G C 1.673 176.559 174.900 -0.024 0.000 1.141 64 G CA 1.043 46.138 45.100 -0.007 0.000 0.763 64 G HN 0.520 nan 8.290 nan 0.000 0.554 65 K N 0.640 121.034 120.400 -0.011 0.000 2.097 65 K HA -0.024 4.294 4.320 -0.003 0.000 0.205 65 K C 2.316 178.926 176.600 0.017 0.000 1.050 65 K CA 1.432 57.725 56.287 0.010 0.000 0.938 65 K CB -0.241 32.266 32.500 0.012 0.000 0.718 65 K HN 0.299 nan 8.250 nan 0.000 0.442 66 K N 0.682 121.066 120.400 -0.026 0.000 2.001 66 K HA -0.096 4.222 4.320 -0.003 0.000 0.208 66 K C 2.007 178.598 176.600 -0.015 0.000 1.048 66 K CA 1.461 57.732 56.287 -0.027 0.000 0.932 66 K CB -0.040 32.414 32.500 -0.076 0.000 0.715 66 K HN 0.028 nan 8.250 nan 0.000 0.437 67 V N 1.931 121.786 119.914 -0.099 0.000 2.287 67 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 67 V C 2.368 178.532 176.094 0.117 0.000 1.053 67 V CA 1.599 63.899 62.300 0.001 0.000 1.027 67 V CB -0.329 31.469 31.823 -0.042 0.000 0.646 67 V HN 0.413 nan 8.190 nan 0.000 0.447 68 L N -0.030 121.257 121.223 0.108 0.000 2.217 68 L HA -0.045 4.293 4.340 -0.003 0.000 0.211 68 L C 2.449 179.512 176.870 0.322 0.000 1.107 68 L CA 1.507 56.477 54.840 0.215 0.000 0.783 68 L CB -1.005 41.148 42.059 0.157 0.000 0.919 68 L HN 0.503 nan 8.230 nan 0.000 0.442 69 G N -0.438 108.490 108.800 0.212 0.000 2.433 69 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.216 69 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.216 69 G C 1.720 176.752 174.900 0.220 0.000 1.186 69 G CA 0.772 45.992 45.100 0.199 0.000 0.779 69 G HN 0.477 nan 8.290 nan 0.000 0.543 70 A N 0.205 123.158 122.820 0.220 0.000 1.933 70 A HA 0.036 4.354 4.320 -0.003 0.000 0.218 70 A C 2.189 179.985 177.584 0.354 0.000 1.175 70 A CA 1.638 53.824 52.037 0.250 0.000 0.628 70 A CB -0.548 18.619 19.000 0.278 0.000 0.814 70 A HN 0.416 nan 8.150 nan 0.000 0.444 71 F N 1.554 121.638 119.950 0.223 0.000 2.134 71 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 71 F C 2.546 178.400 175.800 0.091 0.000 1.097 71 F CA 1.912 60.027 58.000 0.193 0.000 1.264 71 F CB -0.273 38.787 39.000 0.100 0.000 1.001 71 F HN 0.220 nan 8.300 nan 0.000 0.479 72 S N 0.205 116.109 115.700 0.340 0.000 2.383 72 S HA -0.218 4.250 4.470 -0.003 0.000 0.229 72 S C 1.505 176.115 174.600 0.017 0.000 1.030 72 S CA 1.512 59.841 58.200 0.216 0.000 1.002 72 S CB -0.562 62.931 63.200 0.489 0.000 0.829 72 S HN 0.435 nan 8.310 nan 0.000 0.467 73 D N 1.444 121.874 120.400 0.051 0.000 2.144 73 D HA -0.010 4.629 4.640 -0.003 0.000 0.199 73 D C 2.174 178.430 176.300 -0.073 0.000 0.984 73 D CA 1.182 55.182 54.000 0.000 0.000 0.834 73 D CB -0.881 39.920 40.800 0.002 0.000 0.955 73 D HN 0.461 nan 8.370 nan 0.000 0.465 74 G N 0.661 109.369 108.800 -0.153 0.000 2.442 74 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.219 74 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.219 74 G C 1.557 176.306 174.900 -0.251 0.000 1.141 74 G CA 0.148 45.129 45.100 -0.200 0.000 0.763 74 G HN 0.274 nan 8.290 nan 0.000 0.554 75 L N 0.488 121.483 121.223 -0.380 0.000 2.456 75 L HA 0.031 4.369 4.340 -0.003 0.000 0.224 75 L C 2.852 179.535 176.870 -0.312 0.000 1.148 75 L CA 0.797 55.385 54.840 -0.420 0.000 0.825 75 L CB -0.198 41.498 42.059 -0.605 0.000 0.937 75 L HN 0.369 nan 8.230 nan 0.000 0.450 76 A N -1.791 120.832 122.820 -0.329 0.000 2.308 76 A HA 0.036 4.354 4.320 -0.003 0.000 0.217 76 A C 0.494 177.614 177.584 -0.773 0.000 1.216 76 A CA 0.064 51.810 52.037 -0.485 0.000 0.864 76 A CB -0.327 18.380 19.000 -0.488 0.000 0.902 76 A HN 0.501 nan 8.150 nan 0.000 0.499 77 H N -1.253 117.718 119.070 -0.164 0.000 2.676 77 H HA 0.279 4.833 4.556 -0.003 0.000 0.238 77 H C 0.576 175.814 175.328 -0.150 0.000 1.276 77 H CA -0.503 55.452 56.048 -0.154 0.000 0.983 77 H CB 0.470 30.123 29.762 -0.181 0.000 2.000 77 H HN 0.165 nan 8.280 nan 0.000 0.584 78 L N 0.689 121.845 121.223 -0.112 0.000 2.447 78 L HA -0.129 4.209 4.340 -0.003 0.000 0.225 78 L C 1.533 178.357 176.870 -0.078 0.000 1.148 78 L CA 1.439 56.208 54.840 -0.118 0.000 0.808 78 L CB -0.225 41.738 42.059 -0.160 0.000 0.928 78 L HN 0.475 nan 8.230 nan 0.000 0.448 79 D N -1.056 119.311 120.400 -0.056 0.000 2.183 79 D HA -0.065 4.573 4.640 -0.003 0.000 0.205 79 D C 0.732 177.013 176.300 -0.033 0.000 0.962 79 D CA 0.644 54.620 54.000 -0.040 0.000 0.849 79 D CB 0.219 41.001 40.800 -0.029 0.000 0.978 79 D HN 0.190 nan 8.370 nan 0.000 0.488 80 N N 0.049 118.733 118.700 -0.026 0.000 2.733 80 N HA 0.147 4.885 4.740 -0.003 0.000 0.271 80 N C 0.576 176.047 175.510 -0.065 0.000 1.720 80 N CA -0.052 52.969 53.050 -0.049 0.000 0.803 80 N CB 0.108 38.562 38.487 -0.055 0.000 1.208 80 N HN -0.048 nan 8.380 nan 0.000 0.498 81 L N 0.471 121.671 121.223 -0.038 0.000 2.056 81 L HA -0.054 4.285 4.340 -0.003 0.000 0.207 81 L C 2.084 178.971 176.870 0.030 0.000 1.078 81 L CA 0.917 55.779 54.840 0.038 0.000 0.749 81 L CB -0.141 41.965 42.059 0.079 0.000 0.901 81 L HN 0.339 nan 8.230 nan 0.000 0.433 82 K N 0.225 120.560 120.400 -0.108 0.000 2.032 82 K HA -0.149 4.169 4.320 -0.003 0.000 0.209 82 K C 2.132 178.602 176.600 -0.217 0.000 1.048 82 K CA 1.583 57.672 56.287 -0.329 0.000 0.927 82 K CB -0.648 31.544 32.500 -0.513 0.000 0.712 82 K HN 0.410 nan 8.250 nan 0.000 0.441 83 G N 1.072 109.786 108.800 -0.143 0.000 2.421 83 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.216 83 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.216 83 G C 1.545 176.368 174.900 -0.129 0.000 1.171 83 G CA 1.356 46.396 45.100 -0.100 0.000 0.775 83 G HN 0.220 nan 8.290 nan 0.000 0.543 84 T N 1.060 115.481 114.554 -0.223 0.000 2.665 84 T HA -0.131 4.217 4.350 -0.003 0.000 0.268 84 T C 1.777 176.213 174.700 -0.440 0.000 1.035 84 T CA 1.233 63.078 62.100 -0.424 0.000 1.151 84 T CB -0.313 68.200 68.868 -0.592 0.000 0.862 84 T HN 0.213 nan 8.240 nan 0.000 0.438 85 F N 0.792 120.707 119.950 -0.058 0.000 2.765 85 F HA 0.501 5.026 4.527 -0.002 0.000 0.302 85 F C 2.075 177.921 175.800 0.076 0.000 1.111 85 F CA -0.677 57.314 58.000 -0.015 0.000 1.359 85 F CB -0.666 38.301 39.000 -0.055 0.000 1.097 85 F HN 0.100 nan 8.300 nan 0.000 0.577 86 A N 0.352 123.321 122.820 0.247 0.000 1.883 86 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 86 A C 2.383 180.065 177.584 0.164 0.000 1.186 86 A CA 2.600 54.823 52.037 0.309 0.000 0.624 86 A CB -1.312 17.855 19.000 0.277 0.000 0.822 86 A HN 0.395 nan 8.150 nan 0.000 0.444 87 T N -2.144 112.472 114.554 0.104 0.000 2.867 87 T HA -0.067 4.281 4.350 -0.003 0.000 0.268 87 T C 1.684 176.450 174.700 0.111 0.000 1.057 87 T CA 1.342 63.487 62.100 0.075 0.000 1.136 87 T CB -0.328 68.565 68.868 0.043 0.000 0.874 87 T HN 0.095 nan 8.240 nan 0.000 0.466 88 L N 1.594 122.920 121.223 0.171 0.000 2.056 88 L HA 0.096 4.434 4.340 -0.003 0.000 0.207 88 L C 2.946 179.983 176.870 0.278 0.000 1.078 88 L CA 1.428 56.423 54.840 0.259 0.000 0.749 88 L CB -1.314 40.931 42.059 0.310 0.000 0.901 88 L HN 0.393 nan 8.230 nan 0.000 0.433 89 S N -0.759 115.061 115.700 0.200 0.000 2.359 89 S HA -0.236 4.233 4.470 -0.003 0.000 0.224 89 S C 1.886 176.526 174.600 0.068 0.000 1.035 89 S CA 1.700 60.004 58.200 0.172 0.000 1.018 89 S CB -0.158 63.150 63.200 0.180 0.000 0.876 89 S HN 0.558 nan 8.310 nan 0.000 0.448 90 E N 0.190 120.406 120.200 0.026 0.000 2.077 90 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 90 E C 2.116 178.684 176.600 -0.054 0.000 0.989 90 E CA 1.285 57.662 56.400 -0.039 0.000 0.800 90 E CB -0.288 29.404 29.700 -0.013 0.000 0.746 90 E HN 0.451 nan 8.360 nan 0.000 0.452 91 L N 0.503 121.732 121.223 0.010 0.000 2.017 91 L HA -0.199 4.140 4.340 -0.003 0.000 0.208 91 L C 2.054 178.859 176.870 -0.108 0.000 1.073 91 L CA 1.947 56.761 54.840 -0.042 0.000 0.745 91 L CB -0.296 41.759 42.059 -0.008 0.000 0.894 91 L HN 0.089 nan 8.230 nan 0.000 0.432 92 H N -2.001 117.051 119.070 -0.030 0.000 2.387 92 H HA -0.203 4.351 4.556 -0.003 0.000 0.299 92 H C 2.355 177.605 175.328 -0.129 0.000 1.099 92 H CA 1.899 57.971 56.048 0.040 0.000 1.315 92 H CB -0.573 29.404 29.762 0.359 0.000 1.380 92 H HN 0.575 nan 8.280 nan 0.000 0.513 93 C N 0.475 119.541 119.300 -0.390 0.000 2.610 93 C HA -0.115 4.343 4.460 -0.003 0.000 0.285 93 C C 2.319 177.107 174.990 -0.337 0.000 1.267 93 C CA 1.264 59.816 59.018 -0.777 0.000 1.716 93 C CB -0.550 26.475 27.740 -1.190 0.000 2.117 93 C HN 0.570 nan 8.230 nan 0.000 0.481 94 D N 0.032 120.280 120.400 -0.253 0.000 2.183 94 D HA -0.051 4.587 4.640 -0.003 0.000 0.203 94 D C 2.108 178.252 176.300 -0.258 0.000 0.969 94 D CA 1.288 55.203 54.000 -0.140 0.000 0.842 94 D CB -0.236 40.552 40.800 -0.020 0.000 0.957 94 D HN 0.461 nan 8.370 nan 0.000 0.484 95 K N -0.396 119.806 120.400 -0.329 0.000 2.240 95 K HA 0.265 4.584 4.320 -0.003 0.000 0.202 95 K C 2.085 178.343 176.600 -0.571 0.000 1.053 95 K CA 0.117 56.191 56.287 -0.356 0.000 0.973 95 K CB 0.151 32.539 32.500 -0.187 0.000 0.924 95 K HN -0.009 nan 8.250 nan 0.000 0.477 96 L N 0.101 121.047 121.223 -0.460 0.000 2.270 96 L HA 0.046 4.384 4.340 -0.003 0.000 0.210 96 L C -0.257 176.471 176.870 -0.237 0.000 1.104 96 L CA 0.300 54.944 54.840 -0.327 0.000 0.804 96 L CB -0.542 41.336 42.059 -0.301 0.000 0.937 96 L HN 0.416 nan 8.230 nan 0.000 0.450 97 H N -0.936 118.150 119.070 0.027 0.000 2.756 97 H HA -0.096 4.459 4.556 -0.002 0.000 0.315 97 H C -0.393 175.041 175.328 0.177 0.000 1.210 97 H CA 0.106 56.211 56.048 0.095 0.000 1.150 97 H CB -2.200 27.618 29.762 0.093 0.000 1.463 97 H HN 0.086 nan 8.280 nan 0.000 0.427 98 V N 1.625 121.635 119.914 0.161 0.000 2.364 98 V HA 0.038 4.157 4.120 -0.003 0.000 0.272 98 V C 0.982 177.069 176.094 -0.011 0.000 1.036 98 V CA -0.560 61.679 62.300 -0.102 0.000 0.880 98 V CB 1.681 33.308 31.823 -0.326 0.000 0.991 98 V HN 0.317 nan 8.190 nan 0.000 0.460 99 D N 8.029 128.431 120.400 0.003 0.000 2.487 99 D HA 0.061 4.700 4.640 -0.003 0.000 0.243 99 D C -1.460 174.551 176.300 -0.482 0.000 1.154 99 D CA -1.594 52.333 54.000 -0.122 0.000 0.876 99 D CB 1.754 42.566 40.800 0.021 0.000 1.161 99 D HN 0.234 nan 8.370 nan 0.000 0.478 100 P HA -0.135 nan 4.420 nan 0.000 0.223 100 P C 0.946 177.951 177.300 -0.492 0.000 1.144 100 P CA 0.740 63.367 63.100 -0.788 0.000 0.783 100 P CB 0.272 31.649 31.700 -0.539 0.000 0.771 101 E N 0.515 120.532 120.200 -0.305 0.000 2.209 101 E HA -0.203 4.145 4.350 -0.003 0.000 0.196 101 E C 1.569 178.063 176.600 -0.177 0.000 0.993 101 E CA 1.486 57.790 56.400 -0.161 0.000 0.819 101 E CB -1.133 28.523 29.700 -0.073 0.000 0.745 101 E HN 0.264 nan 8.360 nan 0.000 0.477 102 N N -1.076 117.449 118.700 -0.292 0.000 2.149 102 N HA -0.151 4.587 4.740 -0.003 0.000 0.188 102 N C 1.167 176.580 175.510 -0.162 0.000 1.019 102 N CA 1.395 54.300 53.050 -0.242 0.000 0.857 102 N CB -0.220 38.070 38.487 -0.329 0.000 0.997 102 N HN 0.168 nan 8.380 nan 0.000 0.426 103 F N 1.171 121.072 119.950 -0.082 0.000 2.234 103 F HA -0.026 4.500 4.527 -0.002 0.000 0.299 103 F C 2.095 177.854 175.800 -0.069 0.000 1.087 103 F CA 0.771 58.716 58.000 -0.092 0.000 1.340 103 F CB -0.515 38.403 39.000 -0.136 0.000 1.031 103 F HN 0.040 nan 8.300 nan 0.000 0.500 104 R N 0.319 120.858 120.500 0.065 0.000 2.093 104 R HA 0.013 4.352 4.340 -0.003 0.000 0.224 104 R C 2.169 178.461 176.300 -0.013 0.000 1.101 104 R CA 0.935 57.053 56.100 0.030 0.000 0.979 104 R CB -0.930 29.374 30.300 0.007 0.000 0.877 104 R HN 0.318 nan 8.270 nan 0.000 0.441 105 L N 0.997 122.171 121.223 -0.082 0.000 2.012 105 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 105 L C 2.528 179.368 176.870 -0.051 0.000 1.073 105 L CA 0.944 55.673 54.840 -0.184 0.000 0.748 105 L CB -0.535 41.289 42.059 -0.391 0.000 0.891 105 L HN 0.135 nan 8.230 nan 0.000 0.431 106 L N 0.368 121.591 121.223 0.000 0.000 2.079 106 L HA -0.112 4.227 4.340 -0.003 0.000 0.210 106 L C 2.341 179.220 176.870 0.014 0.000 1.081 106 L CA 2.114 56.972 54.840 0.030 0.000 0.752 106 L CB -1.070 41.026 42.059 0.062 0.000 0.896 106 L HN 0.162 nan 8.230 nan 0.000 0.433 107 G N -0.831 107.990 108.800 0.034 0.000 2.446 107 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.217 107 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.217 107 G C 1.461 176.396 174.900 0.060 0.000 1.168 107 G CA 0.857 45.988 45.100 0.051 0.000 0.771 107 G HN 0.449 nan 8.290 nan 0.000 0.551 108 N N 0.308 119.043 118.700 0.058 0.000 2.120 108 N HA -0.089 4.649 4.740 -0.003 0.000 0.188 108 N C 2.358 177.911 175.510 0.073 0.000 1.024 108 N CA 1.049 54.146 53.050 0.077 0.000 0.852 108 N CB -0.598 37.933 38.487 0.074 0.000 1.003 108 N HN 0.182 nan 8.380 nan 0.000 0.424 109 V N 1.494 121.450 119.914 0.071 0.000 2.295 109 V HA -0.193 3.926 4.120 -0.003 0.000 0.246 109 V C 2.399 178.486 176.094 -0.012 0.000 1.049 109 V CA 1.137 63.468 62.300 0.051 0.000 1.024 109 V CB -0.577 31.292 31.823 0.077 0.000 0.648 109 V HN 0.208 nan 8.190 nan 0.000 0.447 110 L N 0.035 121.239 121.223 -0.031 0.000 2.042 110 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 110 L C 2.353 179.169 176.870 -0.091 0.000 1.076 110 L CA 1.950 56.740 54.840 -0.084 0.000 0.749 110 L CB -0.530 41.447 42.059 -0.138 0.000 0.893 110 L HN 0.141 nan 8.230 nan 0.000 0.432 111 V N -1.145 118.757 119.914 -0.019 0.000 2.332 111 V HA -0.366 3.753 4.120 -0.003 0.000 0.248 111 V C 2.606 178.620 176.094 -0.133 0.000 1.055 111 V CA 1.923 64.215 62.300 -0.013 0.000 1.038 111 V CB -0.901 31.028 31.823 0.177 0.000 0.651 111 V HN 0.669 nan 8.190 nan 0.000 0.450 112 C N -0.889 118.380 119.300 -0.052 0.000 2.440 112 C HA -0.076 4.382 4.460 -0.003 0.000 0.278 112 C C 2.746 177.687 174.990 -0.081 0.000 1.295 112 C CA 0.620 59.611 59.018 -0.045 0.000 1.738 112 C CB -0.783 26.951 27.740 -0.010 0.000 1.987 112 C HN 0.440 nan 8.230 nan 0.000 0.492 113 V N 1.108 120.957 119.914 -0.108 0.000 2.343 113 V HA -0.214 3.905 4.120 -0.003 0.000 0.247 113 V C 2.338 178.321 176.094 -0.183 0.000 1.051 113 V CA 1.849 64.085 62.300 -0.107 0.000 1.036 113 V CB -0.571 31.149 31.823 -0.171 0.000 0.654 113 V HN 0.557 nan 8.190 nan 0.000 0.451 114 L N -0.116 120.900 121.223 -0.345 0.000 2.141 114 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 114 L C 2.672 179.239 176.870 -0.505 0.000 1.094 114 L CA 1.412 55.985 54.840 -0.444 0.000 0.763 114 L CB -0.763 40.825 42.059 -0.786 0.000 0.908 114 L HN 0.365 nan 8.230 nan 0.000 0.437 115 A N -1.064 121.385 122.820 -0.618 0.000 1.897 115 A HA -0.244 4.075 4.320 -0.003 0.000 0.215 115 A C 2.248 179.840 177.584 0.012 0.000 1.181 115 A CA 1.319 53.195 52.037 -0.268 0.000 0.620 115 A CB -0.892 18.076 19.000 -0.053 0.000 0.821 115 A HN 0.468 nan 8.150 nan 0.000 0.443 116 H N -1.152 117.883 119.070 -0.058 0.000 2.319 116 H HA -0.196 4.358 4.556 -0.002 0.000 0.299 116 H C 2.029 177.339 175.328 -0.031 0.000 1.092 116 H CA 2.107 58.153 56.048 -0.003 0.000 1.302 116 H CB -0.149 29.642 29.762 0.048 0.000 1.373 116 H HN 0.715 nan 8.280 nan 0.000 0.497 117 H N -1.354 117.547 119.070 -0.281 0.000 2.333 117 H HA -0.092 4.462 4.556 -0.003 0.000 0.302 117 H C 1.698 176.658 175.328 -0.615 0.000 1.075 117 H CA 1.146 56.886 56.048 -0.513 0.000 1.348 117 H CB -0.013 29.381 29.762 -0.614 0.000 1.393 117 H HN 0.333 nan 8.280 nan 0.000 0.509 118 F N 0.519 120.464 119.950 -0.008 0.000 2.776 118 F HA 0.156 4.681 4.527 -0.003 0.000 0.300 118 F C 1.901 177.724 175.800 0.039 0.000 1.116 118 F CA 0.460 58.474 58.000 0.022 0.000 1.375 118 F CB 0.046 39.094 39.000 0.080 0.000 1.109 118 F HN 0.244 nan 8.300 nan 0.000 0.585 119 G N 1.910 110.784 108.800 0.124 0.000 2.634 119 G HA2 -0.471 3.487 3.960 -0.003 0.000 0.309 119 G HA3 -0.471 3.487 3.960 -0.003 0.000 0.309 119 G C 1.519 176.525 174.900 0.178 0.000 1.265 119 G CA 0.797 45.959 45.100 0.103 0.000 0.998 119 G HN 0.311 nan 8.290 nan 0.000 0.551 120 K N 1.527 122.004 120.400 0.129 0.000 2.281 120 K HA -0.098 4.220 4.320 -0.003 0.000 0.203 120 K C 2.019 178.707 176.600 0.147 0.000 1.046 120 K CA 2.412 58.772 56.287 0.122 0.000 0.938 120 K CB -0.471 32.077 32.500 0.079 0.000 0.737 120 K HN 0.753 nan 8.250 nan 0.000 0.458 121 E N -0.266 120.050 120.200 0.192 0.000 2.268 121 E HA -0.088 4.260 4.350 -0.003 0.000 0.195 121 E C -0.341 176.387 176.600 0.213 0.000 0.995 121 E CA 0.137 56.653 56.400 0.193 0.000 0.836 121 E CB -0.047 29.807 29.700 0.257 0.000 0.763 121 E HN 0.284 nan 8.360 nan 0.000 0.491 122 F N 2.397 122.411 119.950 0.107 0.000 2.605 122 F HA 0.073 4.598 4.527 -0.003 0.000 0.352 122 F C 0.266 176.109 175.800 0.071 0.000 1.236 122 F CA -0.393 57.653 58.000 0.077 0.000 1.267 122 F CB -0.250 38.812 39.000 0.103 0.000 1.632 122 F HN -0.213 nan 8.300 nan 0.000 0.639 123 T N 2.175 116.686 114.554 -0.073 0.000 2.860 123 T HA 0.180 4.529 4.350 -0.003 0.000 0.299 123 T C -1.564 173.043 174.700 -0.155 0.000 1.045 123 T CA -1.426 60.633 62.100 -0.069 0.000 1.071 123 T CB 1.128 69.972 68.868 -0.041 0.000 0.985 123 T HN 0.192 nan 8.240 nan 0.000 0.537 124 P HA -0.093 nan 4.420 nan 0.000 0.217 124 P C -1.412 175.831 177.300 -0.094 0.000 1.162 124 P CA 1.592 64.656 63.100 -0.060 0.000 0.901 124 P CB -1.208 30.483 31.700 -0.015 0.000 0.793 125 P HA -0.052 nan 4.420 nan 0.000 0.221 125 P C 1.574 178.801 177.300 -0.121 0.000 1.150 125 P CA 0.870 63.922 63.100 -0.080 0.000 0.800 125 P CB -0.370 31.297 31.700 -0.056 0.000 0.787 126 V N 0.026 119.820 119.914 -0.199 0.000 2.488 126 V HA -0.207 3.912 4.120 -0.003 0.000 0.246 126 V C 2.758 178.649 176.094 -0.339 0.000 1.046 126 V CA 1.637 63.795 62.300 -0.238 0.000 1.053 126 V CB -1.067 30.597 31.823 -0.267 0.000 0.679 126 V HN 0.175 nan 8.190 nan 0.000 0.458 127 Q N 0.270 119.724 119.800 -0.576 0.000 2.084 127 Q HA -0.224 4.115 4.340 -0.003 0.000 0.202 127 Q C 2.258 178.237 176.000 -0.035 0.000 0.978 127 Q CA 2.079 57.636 55.803 -0.410 0.000 0.844 127 Q CB -0.270 28.334 28.738 -0.224 0.000 0.898 127 Q HN 0.603 nan 8.270 nan 0.000 0.426 128 A N 0.914 123.704 122.820 -0.049 0.000 1.908 128 A HA -0.174 4.145 4.320 -0.003 0.000 0.218 128 A C 2.288 179.872 177.584 0.000 0.000 1.181 128 A CA 1.911 53.947 52.037 -0.002 0.000 0.627 128 A CB -0.988 18.003 19.000 -0.015 0.000 0.818 128 A HN 0.591 nan 8.150 nan 0.000 0.445 129 A N -1.568 121.231 122.820 -0.035 0.000 1.873 129 A HA -0.067 4.251 4.320 -0.003 0.000 0.215 129 A C 2.094 179.629 177.584 -0.082 0.000 1.186 129 A CA 1.540 53.523 52.037 -0.089 0.000 0.616 129 A CB -0.853 18.056 19.000 -0.152 0.000 0.823 129 A HN 0.557 nan 8.150 nan 0.000 0.442 130 Y N 0.377 120.693 120.300 0.025 0.000 2.274 130 Y HA -0.227 4.321 4.550 -0.003 0.000 0.290 130 Y C 2.860 178.833 175.900 0.122 0.000 1.145 130 Y CA 1.766 59.942 58.100 0.126 0.000 1.203 130 Y CB -0.095 38.541 38.460 0.293 0.000 0.984 130 Y HN 0.324 nan 8.280 nan 0.000 0.533 131 Q N 0.457 120.390 119.800 0.222 0.000 2.084 131 Q HA -0.205 4.134 4.340 -0.003 0.000 0.202 131 Q C 2.086 178.144 176.000 0.097 0.000 0.978 131 Q CA 1.518 57.414 55.803 0.156 0.000 0.844 131 Q CB -0.359 28.450 28.738 0.118 0.000 0.898 131 Q HN 0.495 nan 8.270 nan 0.000 0.426 132 K N -0.071 120.360 120.400 0.051 0.000 2.097 132 K HA -0.089 4.230 4.320 -0.003 0.000 0.206 132 K C 2.212 178.810 176.600 -0.002 0.000 1.049 132 K CA 1.165 57.461 56.287 0.015 0.000 0.933 132 K CB -0.039 32.450 32.500 -0.019 0.000 0.717 132 K HN -0.016 nan 8.250 nan 0.000 0.442 133 V N 1.235 121.138 119.914 -0.019 0.000 2.270 133 V HA -0.223 3.896 4.120 -0.003 0.000 0.245 133 V C 2.354 178.471 176.094 0.039 0.000 1.043 133 V CA 1.885 64.154 62.300 -0.051 0.000 1.014 133 V CB -0.491 31.235 31.823 -0.161 0.000 0.645 133 V HN 0.256 nan 8.190 nan 0.000 0.447 134 V N -0.543 119.467 119.914 0.161 0.000 2.490 134 V HA -0.148 3.971 4.120 -0.003 0.000 0.250 134 V C 2.413 178.566 176.094 0.099 0.000 1.061 134 V CA 1.975 64.397 62.300 0.204 0.000 1.064 134 V CB -1.310 30.648 31.823 0.224 0.000 0.670 134 V HN 0.383 nan 8.190 nan 0.000 0.461 135 A N 1.315 124.176 122.820 0.068 0.000 1.897 135 A HA 0.137 4.455 4.320 -0.003 0.000 0.215 135 A C 2.408 179.997 177.584 0.008 0.000 1.181 135 A CA 1.718 53.778 52.037 0.039 0.000 0.620 135 A CB -1.472 17.552 19.000 0.040 0.000 0.821 135 A HN 0.689 nan 8.150 nan 0.000 0.443 136 G N -0.434 108.361 108.800 -0.009 0.000 2.418 136 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.217 136 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.217 136 G C 1.509 176.367 174.900 -0.070 0.000 1.158 136 G CA 1.308 46.388 45.100 -0.034 0.000 0.771 136 G HN 0.305 nan 8.290 nan 0.000 0.545 137 V N 1.538 121.390 119.914 -0.102 0.000 2.307 137 V HA -0.112 4.006 4.120 -0.003 0.000 0.245 137 V C 3.335 179.254 176.094 -0.291 0.000 1.045 137 V CA 1.979 64.126 62.300 -0.255 0.000 1.024 137 V CB -0.869 30.799 31.823 -0.260 0.000 0.651 137 V HN 0.474 nan 8.190 nan 0.000 0.449 138 A N 0.315 123.060 122.820 -0.125 0.000 1.908 138 A HA -0.288 4.030 4.320 -0.003 0.000 0.218 138 A C 2.039 179.602 177.584 -0.034 0.000 1.181 138 A CA 2.386 54.391 52.037 -0.055 0.000 0.627 138 A CB -0.874 18.167 19.000 0.069 0.000 0.818 138 A HN 0.715 nan 8.150 nan 0.000 0.445 139 N N -0.036 118.649 118.700 -0.024 0.000 2.142 139 N HA -0.053 4.685 4.740 -0.003 0.000 0.186 139 N C 1.982 177.510 175.510 0.029 0.000 1.023 139 N CA 0.970 54.028 53.050 0.014 0.000 0.852 139 N CB -0.253 38.242 38.487 0.013 0.000 0.998 139 N HN 0.497 nan 8.380 nan 0.000 0.424 140 A N 1.222 124.020 122.820 -0.037 0.000 1.933 140 A HA -0.064 4.255 4.320 -0.003 0.000 0.218 140 A C 2.084 179.718 177.584 0.083 0.000 1.175 140 A CA 0.996 53.032 52.037 -0.002 0.000 0.628 140 A CB -0.619 18.391 19.000 0.017 0.000 0.814 140 A HN 0.197 nan 8.150 nan 0.000 0.444 141 L N -1.235 119.874 121.223 -0.190 0.000 2.291 141 L HA -0.079 4.260 4.340 -0.003 0.000 0.214 141 L C 2.604 179.523 176.870 0.083 0.000 1.120 141 L CA 0.761 55.422 54.840 -0.300 0.000 0.799 141 L CB -0.151 41.254 42.059 -1.091 0.000 0.925 141 L HN 0.449 nan 8.230 nan 0.000 0.446 142 A N -1.153 121.765 122.820 0.164 0.000 2.267 142 A HA -0.073 4.246 4.320 -0.003 0.000 0.213 142 A C 1.870 179.637 177.584 0.305 0.000 1.192 142 A CA 0.398 52.563 52.037 0.213 0.000 0.851 142 A CB -0.634 18.387 19.000 0.035 0.000 0.881 142 A HN 0.624 nan 8.150 nan 0.000 0.494 143 H N -0.191 118.984 119.070 0.174 0.000 2.422 143 H HA -0.001 4.554 4.556 -0.003 0.000 0.298 143 H C 1.083 176.526 175.328 0.192 0.000 1.098 143 H CA 1.862 57.999 56.048 0.148 0.000 1.315 143 H CB 0.085 29.904 29.762 0.095 0.000 1.382 143 H HN 0.151 nan 8.280 nan 0.000 0.523 144 K N 0.581 120.795 120.400 -0.310 0.000 2.417 144 K HA 0.035 4.354 4.320 -0.003 0.000 0.196 144 K C -0.659 175.994 176.600 0.089 0.000 1.023 144 K CA -0.171 55.979 56.287 -0.228 0.000 1.122 144 K CB -0.038 32.282 32.500 -0.301 0.000 0.850 144 K HN 0.338 nan 8.250 nan 0.000 0.521 145 Y N 1.569 121.897 120.300 0.046 0.000 2.379 145 Y HA 0.052 4.601 4.550 -0.003 0.000 0.337 145 Y C 1.138 177.109 175.900 0.118 0.000 1.238 145 Y CA 0.084 58.226 58.100 0.070 0.000 1.405 145 Y CB 0.519 39.008 38.460 0.048 0.000 1.310 145 Y HN 0.295 nan 8.280 nan 0.000 0.569 146 H N 0.000 119.147 119.070 0.129 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.094 56.048 0.078 0.000 1.023 146 H CB 0.000 29.778 29.762 0.027 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496