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 1lfv_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.141 176.094 0.079 0.000 1.182 1 V CA 0.000 62.318 62.300 0.030 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 H N 5.229 124.280 119.070 -0.032 0.000 2.320 2 H HA 0.439 4.995 4.556 -0.000 0.000 0.309 2 H C 0.854 176.157 175.328 -0.041 0.000 1.057 2 H CA 0.791 56.819 56.048 -0.032 0.000 1.374 2 H CB 0.247 29.994 29.762 -0.026 0.000 1.421 2 H HN 0.677 nan 8.280 nan 0.000 0.532 3 L N 3.507 124.705 121.223 -0.042 0.000 3.386 3 L HA -0.177 4.162 4.340 -0.001 0.000 0.594 3 L C 0.116 176.814 176.870 -0.287 0.000 1.013 3 L CA 0.466 55.211 54.840 -0.159 0.000 1.191 3 L CB -1.302 40.687 42.059 -0.117 0.000 1.210 3 L HN 0.579 nan 8.230 nan 0.000 0.684 4 T N 0.498 114.832 114.554 -0.367 0.000 2.860 4 T HA 0.259 4.609 4.350 -0.001 0.000 0.299 4 T C -0.700 173.886 174.700 -0.191 0.000 1.045 4 T CA -1.060 60.832 62.100 -0.346 0.000 1.071 4 T CB 1.276 69.975 68.868 -0.281 0.000 0.985 4 T HN 0.446 nan 8.240 nan 0.000 0.537 5 P HA -0.218 nan 4.420 nan 0.000 0.217 5 P C 1.318 178.566 177.300 -0.087 0.000 1.151 5 P CA 1.403 64.445 63.100 -0.097 0.000 0.849 5 P CB 0.106 31.763 31.700 -0.073 0.000 0.787 6 E N 1.096 121.244 120.200 -0.087 0.000 2.012 6 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 6 E C 2.057 178.607 176.600 -0.083 0.000 1.007 6 E CA 1.316 57.673 56.400 -0.072 0.000 0.816 6 E CB -1.024 28.636 29.700 -0.066 0.000 0.762 6 E HN 0.433 nan 8.360 nan 0.000 0.451 7 E N 0.835 120.972 120.200 -0.104 0.000 2.058 7 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 7 E C 2.128 178.645 176.600 -0.139 0.000 0.997 7 E CA 0.902 57.229 56.400 -0.122 0.000 0.801 7 E CB 0.005 29.626 29.700 -0.132 0.000 0.746 7 E HN 0.006 nan 8.360 nan 0.000 0.450 8 K N 0.516 120.839 120.400 -0.129 0.000 2.127 8 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 8 K C 2.383 178.927 176.600 -0.095 0.000 1.047 8 K CA 1.695 57.910 56.287 -0.119 0.000 0.927 8 K CB -0.496 31.944 32.500 -0.100 0.000 0.716 8 K HN 0.198 nan 8.250 nan 0.000 0.450 9 S N -0.017 115.639 115.700 -0.074 0.000 2.377 9 S HA -0.004 4.466 4.470 -0.001 0.000 0.223 9 S C 2.238 176.817 174.600 -0.035 0.000 1.030 9 S CA 0.993 59.166 58.200 -0.044 0.000 0.970 9 S CB -0.132 63.047 63.200 -0.035 0.000 0.830 9 S HN 0.240 nan 8.310 nan 0.000 0.473 10 A N 1.521 124.308 122.820 -0.055 0.000 1.908 10 A HA 0.023 4.343 4.320 -0.001 0.000 0.218 10 A C 2.402 179.981 177.584 -0.007 0.000 1.181 10 A CA 1.908 53.924 52.037 -0.034 0.000 0.627 10 A CB -1.189 17.774 19.000 -0.061 0.000 0.818 10 A HN 0.511 nan 8.150 nan 0.000 0.445 11 V N -0.434 119.390 119.914 -0.150 0.000 2.548 11 V HA -0.157 3.963 4.120 -0.001 0.000 0.249 11 V C 2.621 178.740 176.094 0.041 0.000 1.055 11 V CA 2.256 64.376 62.300 -0.300 0.000 1.065 11 V CB -0.988 30.485 31.823 -0.583 0.000 0.681 11 V HN 0.626 nan 8.190 nan 0.000 0.462 12 T N 0.338 114.909 114.554 0.028 0.000 2.770 12 T HA 0.008 4.357 4.350 -0.001 0.000 0.258 12 T C 2.167 176.952 174.700 0.141 0.000 1.039 12 T CA 1.290 63.451 62.100 0.102 0.000 1.143 12 T CB -0.403 68.487 68.868 0.036 0.000 0.866 12 T HN 0.507 nan 8.240 nan 0.000 0.428 13 A N 1.473 124.341 122.820 0.080 0.000 1.873 13 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 13 A C 2.321 179.941 177.584 0.059 0.000 1.193 13 A CA 1.444 53.517 52.037 0.060 0.000 0.629 13 A CB -1.065 17.953 19.000 0.031 0.000 0.826 13 A HN 0.443 nan 8.150 nan 0.000 0.447 14 L N -1.792 119.471 121.223 0.067 0.000 1.988 14 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 14 L C 2.576 179.439 176.870 -0.012 0.000 1.071 14 L CA 1.607 56.400 54.840 -0.078 0.000 0.744 14 L CB -0.428 41.620 42.059 -0.018 0.000 0.893 14 L HN 0.782 nan 8.230 nan 0.000 0.433 15 W N 0.779 122.122 121.300 0.073 0.000 2.359 15 W HA -0.196 4.463 4.660 -0.000 0.000 0.275 15 W C 1.770 178.346 176.519 0.094 0.000 1.217 15 W CA 1.460 58.879 57.345 0.124 0.000 1.196 15 W CB -0.230 29.346 29.460 0.193 0.000 1.129 15 W HN 0.294 nan 8.180 nan 0.000 0.566 16 G N 0.283 109.166 108.800 0.140 0.000 2.464 16 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 16 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 16 G C 1.286 176.198 174.900 0.020 0.000 1.138 16 G CA 0.327 45.474 45.100 0.078 0.000 0.793 16 G HN 0.229 nan 8.290 nan 0.000 0.539 17 K N 0.433 120.855 120.400 0.037 0.000 2.500 17 K HA 0.316 4.636 4.320 -0.001 0.000 0.206 17 K C -0.421 176.272 176.600 0.154 0.000 1.034 17 K CA -0.314 56.032 56.287 0.098 0.000 1.179 17 K CB 1.326 33.935 32.500 0.182 0.000 0.884 17 K HN 0.070 nan 8.250 nan 0.000 0.493 18 V N 2.316 122.234 119.914 0.007 0.000 2.498 18 V HA 0.020 4.140 4.120 -0.001 0.000 0.279 18 V C 0.554 176.567 176.094 -0.136 0.000 1.048 18 V CA -0.873 61.400 62.300 -0.044 0.000 0.967 18 V CB 1.108 32.663 31.823 -0.446 0.000 0.988 18 V HN 0.334 nan 8.190 nan 0.000 0.473 19 N N 4.206 122.834 118.700 -0.119 0.000 2.670 19 N HA -0.035 4.705 4.740 -0.001 0.000 0.296 19 N C 1.085 176.526 175.510 -0.115 0.000 1.216 19 N CA 0.268 53.246 53.050 -0.119 0.000 1.123 19 N CB 0.827 39.226 38.487 -0.147 0.000 1.459 19 N HN 0.576 nan 8.380 nan 0.000 0.509 20 V N 2.308 122.149 119.914 -0.122 0.000 2.764 20 V HA -0.227 3.893 4.120 -0.001 0.000 0.261 20 V C 1.323 177.395 176.094 -0.036 0.000 1.108 20 V CA 1.840 64.084 62.300 -0.094 0.000 1.129 20 V CB -0.066 31.729 31.823 -0.047 0.000 0.701 20 V HN 0.529 nan 8.190 nan 0.000 0.495 21 D N -0.903 119.475 120.400 -0.036 0.000 2.214 21 D HA -0.046 4.594 4.640 -0.001 0.000 0.217 21 D C 2.176 178.465 176.300 -0.017 0.000 0.973 21 D CA 0.986 54.975 54.000 -0.017 0.000 0.880 21 D CB -0.066 40.722 40.800 -0.021 0.000 1.031 21 D HN 0.463 nan 8.370 nan 0.000 0.468 22 E N 1.016 121.197 120.200 -0.033 0.000 2.047 22 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 22 E C 2.496 179.097 176.600 0.001 0.000 0.987 22 E CA 0.364 56.750 56.400 -0.023 0.000 0.799 22 E CB -0.532 29.137 29.700 -0.052 0.000 0.752 22 E HN 0.091 nan 8.360 nan 0.000 0.449 23 V N 1.508 121.421 119.914 -0.003 0.000 2.392 23 V HA -0.219 3.900 4.120 -0.001 0.000 0.249 23 V C 2.412 178.478 176.094 -0.046 0.000 1.059 23 V CA 2.008 64.296 62.300 -0.021 0.000 1.051 23 V CB -1.184 30.596 31.823 -0.071 0.000 0.658 23 V HN 0.354 nan 8.190 nan 0.000 0.455 24 G N -0.080 108.709 108.800 -0.019 0.000 2.422 24 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.218 24 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.218 24 G C 1.533 176.447 174.900 0.023 0.000 1.146 24 G CA 0.907 46.016 45.100 0.014 0.000 0.769 24 G HN 0.604 nan 8.290 nan 0.000 0.547 25 G N -0.293 108.517 108.800 0.018 0.000 2.603 25 G HA2 0.038 3.998 3.960 -0.001 0.000 0.214 25 G HA3 0.038 3.998 3.960 -0.001 0.000 0.214 25 G C 1.516 176.415 174.900 -0.002 0.000 1.140 25 G CA 0.528 45.642 45.100 0.024 0.000 0.800 25 G HN 0.320 nan 8.290 nan 0.000 0.533 26 E N 0.883 121.071 120.200 -0.020 0.000 2.118 26 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 26 E C 2.781 179.341 176.600 -0.066 0.000 0.992 26 E CA 1.106 57.478 56.400 -0.047 0.000 0.804 26 E CB -0.106 29.543 29.700 -0.086 0.000 0.741 26 E HN 0.373 nan 8.360 nan 0.000 0.458 27 A N 1.580 124.363 122.820 -0.062 0.000 1.835 27 A HA -0.099 4.221 4.320 -0.001 0.000 0.213 27 A C 2.191 179.756 177.584 -0.032 0.000 1.210 27 A CA 0.710 52.716 52.037 -0.053 0.000 0.605 27 A CB -0.857 18.118 19.000 -0.043 0.000 0.860 27 A HN 0.262 nan 8.150 nan 0.000 0.447 28 L N 0.308 121.530 121.223 -0.002 0.000 2.034 28 L HA -0.220 4.120 4.340 -0.001 0.000 0.217 28 L C 2.364 179.180 176.870 -0.090 0.000 1.077 28 L CA 2.766 57.593 54.840 -0.021 0.000 0.769 28 L CB -1.762 40.325 42.059 0.047 0.000 0.890 28 L HN 0.443 nan 8.230 nan 0.000 0.435 29 G N -0.395 108.369 108.800 -0.061 0.000 2.514 29 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.217 29 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.217 29 G C 1.680 176.518 174.900 -0.103 0.000 1.198 29 G CA 0.867 45.922 45.100 -0.074 0.000 0.780 29 G HN 0.402 nan 8.290 nan 0.000 0.565 30 R N -0.463 119.977 120.500 -0.100 0.000 2.241 30 R HA 0.040 4.379 4.340 -0.001 0.000 0.224 30 R C 2.394 178.584 176.300 -0.183 0.000 1.101 30 R CA 0.673 56.692 56.100 -0.136 0.000 0.995 30 R CB -0.314 29.912 30.300 -0.123 0.000 0.870 30 R HN 0.384 nan 8.270 nan 0.000 0.463 31 L N 0.655 121.798 121.223 -0.134 0.000 2.027 31 L HA -0.093 4.246 4.340 -0.001 0.000 0.206 31 L C 1.721 178.484 176.870 -0.178 0.000 1.074 31 L CA 1.673 56.452 54.840 -0.101 0.000 0.745 31 L CB -0.205 41.840 42.059 -0.024 0.000 0.898 31 L HN 0.100 nan 8.230 nan 0.000 0.433 32 L N -1.784 119.325 121.223 -0.191 0.000 2.201 32 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 32 L C 2.285 179.043 176.870 -0.187 0.000 1.105 32 L CA 0.504 55.231 54.840 -0.188 0.000 0.775 32 L CB -0.673 41.270 42.059 -0.193 0.000 0.913 32 L HN 0.122 nan 8.230 nan 0.000 0.440 33 V N -1.080 118.715 119.914 -0.198 0.000 2.446 33 V HA -0.116 4.004 4.120 -0.001 0.000 0.244 33 V C 2.213 178.145 176.094 -0.270 0.000 1.039 33 V CA 1.027 63.214 62.300 -0.188 0.000 1.045 33 V CB 0.419 32.151 31.823 -0.152 0.000 0.681 33 V HN 0.156 nan 8.190 nan 0.000 0.459 34 V N -1.464 118.202 119.914 -0.414 0.000 2.788 34 V HA -0.020 4.100 4.120 -0.001 0.000 0.251 34 V C 0.699 176.258 176.094 -0.892 0.000 1.068 34 V CA 1.049 62.962 62.300 -0.645 0.000 1.090 34 V CB -0.399 30.933 31.823 -0.819 0.000 0.710 34 V HN 0.601 nan 8.190 nan 0.000 0.467 35 Y N -0.956 119.053 120.300 -0.484 0.000 2.553 35 Y HA 0.388 4.937 4.550 -0.000 0.000 0.369 35 Y C -1.618 173.643 175.900 -1.065 0.000 0.964 35 Y CA -3.544 53.920 58.100 -1.059 0.000 1.156 35 Y CB -0.052 37.787 38.460 -1.034 0.000 1.218 35 Y HN 0.181 nan 8.280 nan 0.000 0.630 36 P HA -0.307 nan 4.420 nan 0.000 0.226 36 P C 1.440 178.713 177.300 -0.045 0.000 1.154 36 P CA 2.975 65.969 63.100 -0.177 0.000 0.918 36 P CB -0.108 31.579 31.700 -0.021 0.000 0.790 37 W N -0.276 121.103 121.300 0.132 0.000 2.331 37 W HA -0.215 4.445 4.660 -0.000 0.000 0.291 37 W C 1.748 178.400 176.519 0.221 0.000 1.214 37 W CA 1.890 59.323 57.345 0.146 0.000 1.228 37 W CB -2.812 26.722 29.460 0.122 0.000 1.135 37 W HN -0.007 nan 8.180 nan 0.000 0.537 38 T N -1.498 113.063 114.554 0.011 0.000 2.977 38 T HA -0.214 4.135 4.350 -0.001 0.000 0.271 38 T C 1.522 176.458 174.700 0.393 0.000 1.105 38 T CA 1.608 63.832 62.100 0.207 0.000 1.116 38 T CB -0.648 68.215 68.868 -0.009 0.000 0.878 38 T HN 0.501 nan 8.240 nan 0.000 0.509 39 Q N 0.430 120.371 119.800 0.236 0.000 2.364 39 Q HA 0.052 4.392 4.340 -0.001 0.000 0.207 39 Q C 2.303 178.481 176.000 0.296 0.000 0.970 39 Q CA 0.476 56.424 55.803 0.241 0.000 0.888 39 Q CB -0.244 28.556 28.738 0.103 0.000 0.951 39 Q HN 0.520 nan 8.270 nan 0.000 0.469 40 R N -0.206 120.491 120.500 0.328 0.000 2.377 40 R HA -0.106 4.234 4.340 -0.001 0.000 0.207 40 R C 0.236 176.495 176.300 -0.069 0.000 1.075 40 R CA 0.732 56.922 56.100 0.149 0.000 1.035 40 R CB 0.178 30.572 30.300 0.157 0.000 0.857 40 R HN 0.189 nan 8.270 nan 0.000 0.475 41 F N -1.777 118.165 119.950 -0.013 0.000 2.728 41 F HA 0.239 4.766 4.527 -0.001 0.000 0.314 41 F C -0.255 175.076 175.800 -0.782 0.000 1.094 41 F CA -0.334 57.442 58.000 -0.374 0.000 1.217 41 F CB 0.769 39.464 39.000 -0.509 0.000 1.056 41 F HN -0.131 nan 8.300 nan 0.000 0.577 42 F N -0.202 119.642 119.950 -0.178 0.000 2.577 42 F HA 0.343 4.869 4.527 -0.001 0.000 0.342 42 F C 1.002 176.608 175.800 -0.324 0.000 1.479 42 F CA -0.851 56.793 58.000 -0.593 0.000 1.110 42 F CB -0.204 38.246 39.000 -0.915 0.000 1.306 42 F HN -0.076 nan 8.300 nan 0.000 0.554 43 E N -0.076 120.097 120.200 -0.046 0.000 2.442 43 E HA -0.061 4.289 4.350 -0.001 0.000 0.195 43 E C 1.747 178.398 176.600 0.085 0.000 1.030 43 E CA 0.803 57.221 56.400 0.030 0.000 0.869 43 E CB 0.254 29.956 29.700 0.003 0.000 0.857 43 E HN 0.414 nan 8.360 nan 0.000 0.505 44 S N -0.601 115.167 115.700 0.113 0.000 2.593 44 S HA 0.104 4.573 4.470 -0.001 0.000 0.217 44 S C 1.339 176.212 174.600 0.455 0.000 0.966 44 S CA -0.192 58.144 58.200 0.227 0.000 0.914 44 S CB -0.337 62.988 63.200 0.208 0.000 0.776 44 S HN 0.208 nan 8.310 nan 0.000 0.523 45 F N 1.916 121.922 119.950 0.093 0.000 2.473 45 F HA 0.385 4.911 4.527 -0.000 0.000 0.294 45 F C 1.877 177.714 175.800 0.060 0.000 1.103 45 F CA 0.149 58.202 58.000 0.088 0.000 1.442 45 F CB 0.306 39.377 39.000 0.120 0.000 1.097 45 F HN 0.581 nan 8.300 nan 0.000 0.547 46 G N 0.073 109.021 108.800 0.246 0.000 2.247 46 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.229 46 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.229 46 G C -1.781 173.183 174.900 0.107 0.000 1.345 46 G CA -0.724 44.459 45.100 0.139 0.000 1.100 46 G HN -0.040 nan 8.290 nan 0.000 0.473 47 D N 1.192 121.638 120.400 0.077 0.000 2.339 47 D HA 0.476 5.115 4.640 -0.001 0.000 0.256 47 D C 0.957 177.290 176.300 0.055 0.000 1.214 47 D CA 0.005 54.038 54.000 0.056 0.000 0.877 47 D CB 0.354 41.177 40.800 0.038 0.000 1.111 47 D HN 0.416 nan 8.370 nan 0.000 0.478 48 L N 3.304 124.556 121.223 0.049 0.000 3.288 48 L HA 0.164 4.503 4.340 -0.001 0.000 0.293 48 L C 1.685 178.566 176.870 0.020 0.000 1.294 48 L CA -0.335 54.526 54.840 0.034 0.000 1.006 48 L CB 0.375 42.459 42.059 0.042 0.000 1.407 48 L HN 0.262 nan 8.230 nan 0.000 0.592 49 S N 0.039 115.750 115.700 0.019 0.000 2.357 49 S HA -0.026 4.444 4.470 -0.001 0.000 0.221 49 S C 1.103 175.705 174.600 0.003 0.000 1.031 49 S CA 1.578 59.785 58.200 0.013 0.000 0.982 49 S CB 0.166 63.374 63.200 0.014 0.000 0.853 49 S HN 0.650 nan 8.310 nan 0.000 0.458 50 T N -1.333 113.221 114.554 -0.001 0.000 2.926 50 T HA 0.494 4.844 4.350 -0.001 0.000 0.289 50 T C -2.299 172.391 174.700 -0.017 0.000 1.054 50 T CA -1.641 60.453 62.100 -0.010 0.000 1.015 50 T CB 1.516 70.379 68.868 -0.008 0.000 1.167 50 T HN -0.096 nan 8.240 nan 0.000 0.526 51 P HA -0.046 nan 4.420 nan 0.000 0.218 51 P C 0.812 178.097 177.300 -0.025 0.000 1.149 51 P CA 1.014 64.092 63.100 -0.036 0.000 0.817 51 P CB 0.069 31.741 31.700 -0.046 0.000 0.785 52 D N 0.350 120.739 120.400 -0.018 0.000 2.149 52 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 52 D C 2.058 178.354 176.300 -0.006 0.000 0.990 52 D CA 1.561 55.554 54.000 -0.012 0.000 0.839 52 D CB -0.359 40.435 40.800 -0.010 0.000 0.948 52 D HN 0.148 nan 8.370 nan 0.000 0.460 53 A N 0.500 123.319 122.820 -0.002 0.000 1.968 53 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 53 A C 2.492 180.083 177.584 0.012 0.000 1.169 53 A CA 0.748 52.790 52.037 0.008 0.000 0.638 53 A CB -0.329 18.679 19.000 0.013 0.000 0.812 53 A HN 0.133 nan 8.150 nan 0.000 0.446 54 V N -0.415 119.501 119.914 0.002 0.000 2.407 54 V HA -0.128 3.992 4.120 -0.001 0.000 0.245 54 V C 1.860 177.953 176.094 -0.002 0.000 1.041 54 V CA 1.241 63.541 62.300 0.001 0.000 1.040 54 V CB -0.593 31.215 31.823 -0.025 0.000 0.671 54 V HN 0.460 nan 8.190 nan 0.000 0.455 55 M N 0.721 120.314 119.600 -0.011 0.000 2.726 55 M HA 0.223 4.703 4.480 -0.001 0.000 0.211 55 M C 1.310 177.607 176.300 -0.005 0.000 1.190 55 M CA 0.537 55.830 55.300 -0.011 0.000 1.000 55 M CB -0.857 31.733 32.600 -0.016 0.000 1.790 55 M HN 0.420 nan 8.290 nan 0.000 0.467 56 G N -0.670 108.131 108.800 0.002 0.000 2.524 56 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.165 56 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.165 56 G C 0.436 175.339 174.900 0.006 0.000 1.427 56 G CA -0.397 44.703 45.100 0.001 0.000 0.794 56 G HN 0.394 nan 8.290 nan 0.000 1.024 57 N N 2.027 120.737 118.700 0.018 0.000 2.386 57 N HA 0.074 4.813 4.740 -0.001 0.000 0.273 57 N C -1.439 174.073 175.510 0.002 0.000 1.331 57 N CA -0.759 52.306 53.050 0.024 0.000 0.891 57 N CB 1.748 40.275 38.487 0.066 0.000 1.139 57 N HN -0.032 nan 8.380 nan 0.000 0.487 58 P HA -0.101 nan 4.420 nan 0.000 0.222 58 P C 1.000 178.247 177.300 -0.089 0.000 1.147 58 P CA 1.032 64.109 63.100 -0.039 0.000 0.790 58 P CB 0.349 32.027 31.700 -0.036 0.000 0.780 59 K N -0.622 119.680 120.400 -0.163 0.000 2.148 59 K HA -0.033 4.286 4.320 -0.001 0.000 0.204 59 K C 1.929 178.303 176.600 -0.377 0.000 1.050 59 K CA 1.017 57.041 56.287 -0.439 0.000 0.942 59 K CB -1.085 30.960 32.500 -0.758 0.000 0.724 59 K HN 0.142 nan 8.250 nan 0.000 0.446 60 V N 2.551 122.428 119.914 -0.062 0.000 2.283 60 V HA -0.223 3.896 4.120 -0.001 0.000 0.243 60 V C 2.275 178.433 176.094 0.106 0.000 1.039 60 V CA 1.983 64.365 62.300 0.137 0.000 1.016 60 V CB -0.504 31.396 31.823 0.128 0.000 0.650 60 V HN 0.427 nan 8.190 nan 0.000 0.449 61 K N 1.136 121.563 120.400 0.044 0.000 2.574 61 K HA 0.098 4.417 4.320 -0.001 0.000 0.193 61 K C 1.592 178.217 176.600 0.041 0.000 1.035 61 K CA 1.280 57.589 56.287 0.037 0.000 0.982 61 K CB -0.119 32.388 32.500 0.012 0.000 0.795 61 K HN 0.381 nan 8.250 nan 0.000 0.491 62 A N 0.284 123.131 122.820 0.044 0.000 2.035 62 A HA 0.029 4.349 4.320 -0.001 0.000 0.208 62 A C 1.747 179.400 177.584 0.115 0.000 1.206 62 A CA 0.406 52.470 52.037 0.045 0.000 0.773 62 A CB -0.401 18.595 19.000 -0.007 0.000 0.878 62 A HN 0.471 nan 8.150 nan 0.000 0.469 63 H N -0.368 118.753 119.070 0.086 0.000 2.384 63 H HA 0.131 4.687 4.556 -0.001 0.000 0.300 63 H C 2.089 177.539 175.328 0.203 0.000 1.057 63 H CA 1.588 57.759 56.048 0.206 0.000 1.370 63 H CB -0.207 29.806 29.762 0.418 0.000 1.417 63 H HN 0.327 nan 8.280 nan 0.000 0.527 64 G N 0.235 109.153 108.800 0.196 0.000 2.448 64 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.219 64 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.219 64 G C 1.696 176.641 174.900 0.075 0.000 1.127 64 G CA 0.962 46.132 45.100 0.118 0.000 0.766 64 G HN 0.366 nan 8.290 nan 0.000 0.552 65 K N 0.900 121.340 120.400 0.067 0.000 2.148 65 K HA -0.042 4.278 4.320 -0.001 0.000 0.204 65 K C 2.183 178.822 176.600 0.064 0.000 1.050 65 K CA 1.075 57.397 56.287 0.058 0.000 0.942 65 K CB 0.018 32.546 32.500 0.047 0.000 0.724 65 K HN 0.086 nan 8.250 nan 0.000 0.446 66 K N 0.044 120.464 120.400 0.033 0.000 2.243 66 K HA 0.070 4.390 4.320 -0.001 0.000 0.201 66 K C 2.079 178.716 176.600 0.060 0.000 1.051 66 K CA 0.740 57.045 56.287 0.031 0.000 0.970 66 K CB -0.502 31.992 32.500 -0.010 0.000 0.755 66 K HN 0.027 nan 8.250 nan 0.000 0.465 67 V N 2.157 122.095 119.914 0.040 0.000 2.261 67 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 67 V C 2.413 178.690 176.094 0.306 0.000 1.047 67 V CA 1.359 63.752 62.300 0.155 0.000 1.015 67 V CB -0.481 31.438 31.823 0.160 0.000 0.642 67 V HN 0.194 nan 8.190 nan 0.000 0.446 68 L N 0.162 121.544 121.223 0.264 0.000 2.189 68 L HA -0.186 4.154 4.340 -0.001 0.000 0.214 68 L C 2.345 179.461 176.870 0.411 0.000 1.097 68 L CA 1.702 56.747 54.840 0.342 0.000 0.764 68 L CB -0.814 41.367 42.059 0.203 0.000 0.900 68 L HN 0.499 nan 8.230 nan 0.000 0.436 69 G N -0.936 108.031 108.800 0.279 0.000 2.453 69 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.215 69 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.215 69 G C 1.651 176.702 174.900 0.251 0.000 1.201 69 G CA 0.762 46.004 45.100 0.238 0.000 0.784 69 G HN 0.532 nan 8.290 nan 0.000 0.545 70 A N -0.075 122.885 122.820 0.233 0.000 2.042 70 A HA -0.040 4.280 4.320 -0.001 0.000 0.222 70 A C 2.185 179.898 177.584 0.215 0.000 1.167 70 A CA 1.685 53.837 52.037 0.192 0.000 0.649 70 A CB -0.536 18.641 19.000 0.296 0.000 0.809 70 A HN 0.346 nan 8.150 nan 0.000 0.457 71 F N 0.517 120.601 119.950 0.224 0.000 2.074 71 F HA -0.119 4.408 4.527 -0.001 0.000 0.293 71 F C 2.822 178.632 175.800 0.017 0.000 1.116 71 F CA 1.904 59.991 58.000 0.146 0.000 1.212 71 F CB -0.337 38.759 39.000 0.160 0.000 0.998 71 F HN 0.180 nan 8.300 nan 0.000 0.471 72 S N -0.468 115.452 115.700 0.367 0.000 2.402 72 S HA -0.253 4.216 4.470 -0.001 0.000 0.233 72 S C 1.769 176.439 174.600 0.117 0.000 1.030 72 S CA 1.484 59.846 58.200 0.270 0.000 1.003 72 S CB -0.453 63.030 63.200 0.472 0.000 0.813 72 S HN 0.446 nan 8.310 nan 0.000 0.477 73 D N 1.373 121.844 120.400 0.119 0.000 2.085 73 D HA -0.051 4.589 4.640 -0.001 0.000 0.199 73 D C 2.231 178.549 176.300 0.030 0.000 0.981 73 D CA 1.343 55.380 54.000 0.060 0.000 0.834 73 D CB -0.530 40.265 40.800 -0.009 0.000 0.992 73 D HN 0.430 nan 8.370 nan 0.000 0.457 74 G N 1.013 109.792 108.800 -0.034 0.000 2.422 74 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 74 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 74 G C 1.624 176.520 174.900 -0.006 0.000 1.146 74 G CA 0.445 45.538 45.100 -0.012 0.000 0.769 74 G HN 0.309 nan 8.290 nan 0.000 0.547 75 L N 1.051 122.234 121.223 -0.067 0.000 2.353 75 L HA 0.261 4.601 4.340 -0.001 0.000 0.220 75 L C 2.407 179.192 176.870 -0.142 0.000 1.133 75 L CA 1.330 56.076 54.840 -0.157 0.000 0.798 75 L CB -0.221 41.618 42.059 -0.366 0.000 0.922 75 L HN 0.205 nan 8.230 nan 0.000 0.445 76 A N -2.793 119.951 122.820 -0.126 0.000 2.545 76 A HA 0.236 4.556 4.320 -0.001 0.000 0.277 76 A C 0.355 177.656 177.584 -0.472 0.000 1.301 76 A CA -0.174 51.719 52.037 -0.239 0.000 0.935 76 A CB -0.431 18.438 19.000 -0.219 0.000 1.093 76 A HN 0.523 nan 8.150 nan 0.000 0.519 77 H N -0.340 118.684 119.070 -0.076 0.000 3.411 77 H HA 0.154 4.710 4.556 -0.001 0.000 0.232 77 H C 0.916 176.206 175.328 -0.064 0.000 1.322 77 H CA -0.247 55.755 56.048 -0.077 0.000 1.077 77 H CB -0.202 29.494 29.762 -0.110 0.000 2.741 77 H HN 0.320 nan 8.280 nan 0.000 0.596 78 L N -0.203 121.028 121.223 0.013 0.000 2.043 78 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 78 L C 2.196 179.074 176.870 0.014 0.000 1.075 78 L CA 1.809 56.651 54.840 0.003 0.000 0.752 78 L CB -0.348 41.693 42.059 -0.030 0.000 0.891 78 L HN 0.184 nan 8.230 nan 0.000 0.432 79 D N 0.429 120.838 120.400 0.015 0.000 2.357 79 D HA -0.189 4.451 4.640 -0.001 0.000 0.216 79 D C 0.397 176.701 176.300 0.007 0.000 0.973 79 D CA 0.822 54.829 54.000 0.012 0.000 0.912 79 D CB -0.128 40.681 40.800 0.014 0.000 0.900 79 D HN 0.290 nan 8.370 nan 0.000 0.501 80 N N -0.706 118.003 118.700 0.015 0.000 2.969 80 N HA 0.057 4.797 4.740 -0.001 0.000 0.230 80 N C -0.407 175.094 175.510 -0.016 0.000 1.397 80 N CA -0.267 52.774 53.050 -0.015 0.000 0.762 80 N CB 0.006 38.473 38.487 -0.034 0.000 1.495 80 N HN -0.184 nan 8.380 nan 0.000 0.583 81 L N 1.757 122.989 121.223 0.014 0.000 2.375 81 L HA 0.269 4.609 4.340 -0.001 0.000 0.215 81 L C 1.702 178.653 176.870 0.134 0.000 1.108 81 L CA 1.014 55.922 54.840 0.112 0.000 0.830 81 L CB -0.173 41.956 42.059 0.118 0.000 0.959 81 L HN 0.375 nan 8.230 nan 0.000 0.457 82 K N -0.242 120.149 120.400 -0.015 0.000 2.007 82 K HA 0.045 4.365 4.320 -0.001 0.000 0.206 82 K C 2.140 178.705 176.600 -0.059 0.000 1.047 82 K CA 1.258 57.491 56.287 -0.090 0.000 0.937 82 K CB -1.375 30.985 32.500 -0.233 0.000 0.718 82 K HN 0.178 nan 8.250 nan 0.000 0.438 83 G N 0.531 109.277 108.800 -0.089 0.000 2.459 83 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 83 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 83 G C 1.451 176.262 174.900 -0.148 0.000 1.183 83 G CA 1.651 46.688 45.100 -0.105 0.000 0.776 83 G HN 0.339 nan 8.290 nan 0.000 0.552 84 T N 0.811 115.224 114.554 -0.236 0.000 2.759 84 T HA -0.109 4.241 4.350 -0.001 0.000 0.269 84 T C 1.819 176.247 174.700 -0.454 0.000 1.042 84 T CA 1.079 62.927 62.100 -0.420 0.000 1.140 84 T CB -0.316 68.181 68.868 -0.618 0.000 0.864 84 T HN 0.284 nan 8.240 nan 0.000 0.455 85 F N 0.790 120.674 119.950 -0.110 0.000 2.765 85 F HA 0.483 5.010 4.527 -0.001 0.000 0.302 85 F C 2.258 178.022 175.800 -0.060 0.000 1.111 85 F CA -0.372 57.573 58.000 -0.092 0.000 1.359 85 F CB -0.368 38.559 39.000 -0.122 0.000 1.097 85 F HN 0.094 nan 8.300 nan 0.000 0.577 86 A N 0.385 123.245 122.820 0.067 0.000 1.903 86 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 86 A C 2.297 179.905 177.584 0.041 0.000 1.191 86 A CA 2.740 54.808 52.037 0.051 0.000 0.638 86 A CB -1.242 17.763 19.000 0.009 0.000 0.823 86 A HN 0.336 nan 8.150 nan 0.000 0.451 87 T N 0.462 115.027 114.554 0.018 0.000 2.643 87 T HA -0.107 4.243 4.350 -0.001 0.000 0.264 87 T C 1.817 176.537 174.700 0.034 0.000 1.045 87 T CA 1.545 63.651 62.100 0.010 0.000 1.155 87 T CB -0.467 68.395 68.868 -0.011 0.000 0.863 87 T HN 0.369 nan 8.240 nan 0.000 0.420 88 L N 0.949 122.227 121.223 0.091 0.000 2.191 88 L HA -0.074 4.265 4.340 -0.001 0.000 0.212 88 L C 2.852 179.831 176.870 0.182 0.000 1.103 88 L CA 0.770 55.701 54.840 0.153 0.000 0.769 88 L CB -0.543 41.702 42.059 0.311 0.000 0.908 88 L HN 0.286 nan 8.230 nan 0.000 0.438 89 S N -0.159 115.609 115.700 0.113 0.000 2.371 89 S HA -0.178 4.291 4.470 -0.001 0.000 0.224 89 S C 1.855 176.442 174.600 -0.022 0.000 1.029 89 S CA 1.206 59.429 58.200 0.039 0.000 0.978 89 S CB 0.001 63.224 63.200 0.039 0.000 0.833 89 S HN 0.423 nan 8.310 nan 0.000 0.466 90 E N 0.187 120.375 120.200 -0.020 0.000 2.110 90 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 90 E C 2.003 178.561 176.600 -0.069 0.000 0.988 90 E CA 1.146 57.514 56.400 -0.054 0.000 0.804 90 E CB -0.191 29.489 29.700 -0.034 0.000 0.745 90 E HN 0.420 nan 8.360 nan 0.000 0.458 91 L N 0.235 121.419 121.223 -0.064 0.000 1.988 91 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 91 L C 1.821 178.611 176.870 -0.133 0.000 1.071 91 L CA 2.031 56.796 54.840 -0.125 0.000 0.744 91 L CB -0.400 41.546 42.059 -0.188 0.000 0.893 91 L HN 0.094 nan 8.230 nan 0.000 0.433 92 H N -1.960 117.121 119.070 0.018 0.000 2.521 92 H HA -0.056 4.500 4.556 -0.001 0.000 0.286 92 H C 1.929 177.304 175.328 0.077 0.000 1.034 92 H CA 1.238 57.349 56.048 0.106 0.000 1.278 92 H CB -0.097 29.801 29.762 0.226 0.000 1.386 92 H HN 0.436 nan 8.280 nan 0.000 0.567 93 C N -0.335 118.968 119.300 0.006 0.000 2.742 93 C HA 0.024 4.483 4.460 -0.001 0.000 0.284 93 C C 1.171 176.036 174.990 -0.208 0.000 1.481 93 C CA 0.130 59.060 59.018 -0.147 0.000 1.809 93 C CB -0.344 27.067 27.740 -0.548 0.000 1.991 93 C HN 0.547 nan 8.230 nan 0.000 0.660 94 D N 0.801 121.082 120.400 -0.198 0.000 2.413 94 D HA 0.101 4.740 4.640 -0.001 0.000 0.237 94 D C 1.198 177.341 176.300 -0.262 0.000 1.171 94 D CA 0.379 54.278 54.000 -0.169 0.000 0.839 94 D CB 0.023 40.788 40.800 -0.059 0.000 0.950 94 D HN 0.369 nan 8.370 nan 0.000 0.499 95 K N -0.802 119.324 120.400 -0.458 0.000 2.948 95 K HA 0.214 4.534 4.320 -0.001 0.000 0.182 95 K C 1.299 177.733 176.600 -0.277 0.000 1.750 95 K CA 0.111 56.227 56.287 -0.286 0.000 1.390 95 K CB 0.365 32.786 32.500 -0.131 0.000 1.986 95 K HN 0.098 nan 8.250 nan 0.000 0.628 96 L N 0.698 121.792 121.223 -0.214 0.000 2.357 96 L HA 0.159 4.499 4.340 -0.001 0.000 0.211 96 L C -0.029 176.977 176.870 0.226 0.000 1.075 96 L CA 0.344 55.220 54.840 0.059 0.000 0.830 96 L CB -0.085 42.073 42.059 0.164 0.000 0.996 96 L HN 0.321 nan 8.230 nan 0.000 0.467 97 H N -1.325 117.906 119.070 0.268 0.000 2.899 97 H HA -0.112 4.443 4.556 -0.001 0.000 0.282 97 H C 0.092 175.620 175.328 0.333 0.000 1.198 97 H CA 0.187 56.405 56.048 0.284 0.000 1.140 97 H CB -2.217 27.666 29.762 0.201 0.000 1.317 97 H HN 0.064 nan 8.280 nan 0.000 0.375 98 V N 1.489 121.625 119.914 0.369 0.000 2.740 98 V HA -0.009 4.110 4.120 -0.001 0.000 0.303 98 V C 1.243 177.347 176.094 0.017 0.000 1.054 98 V CA 0.092 62.440 62.300 0.079 0.000 1.106 98 V CB 1.578 33.327 31.823 -0.124 0.000 0.957 98 V HN 0.272 nan 8.190 nan 0.000 0.486 99 D N 6.677 126.970 120.400 -0.177 0.000 2.308 99 D HA 0.143 4.783 4.640 -0.001 0.000 0.251 99 D C -1.264 174.693 176.300 -0.571 0.000 1.127 99 D CA -1.916 51.908 54.000 -0.294 0.000 0.876 99 D CB 1.918 42.590 40.800 -0.214 0.000 1.176 99 D HN 0.277 nan 8.370 nan 0.000 0.446 100 P HA -0.190 nan 4.420 nan 0.000 0.222 100 P C 0.844 177.948 177.300 -0.326 0.000 1.142 100 P CA 0.836 63.689 63.100 -0.411 0.000 0.788 100 P CB 0.458 32.025 31.700 -0.221 0.000 0.767 101 E N 0.944 120.959 120.200 -0.309 0.000 2.418 101 E HA -0.101 4.248 4.350 -0.001 0.000 0.197 101 E C 1.434 177.913 176.600 -0.202 0.000 1.026 101 E CA 0.987 57.270 56.400 -0.195 0.000 0.862 101 E CB -1.123 28.474 29.700 -0.171 0.000 0.799 101 E HN 0.348 nan 8.360 nan 0.000 0.518 102 N N -1.068 117.422 118.700 -0.349 0.000 2.336 102 N HA 0.027 4.767 4.740 -0.001 0.000 0.189 102 N C 0.100 175.491 175.510 -0.198 0.000 1.113 102 N CA -0.122 52.764 53.050 -0.274 0.000 0.858 102 N CB 0.144 38.458 38.487 -0.287 0.000 0.970 102 N HN 0.107 nan 8.380 nan 0.000 0.471 103 F N 0.750 120.679 119.950 -0.034 0.000 2.698 103 F HA 0.223 4.749 4.527 -0.001 0.000 0.295 103 F C 2.051 177.850 175.800 -0.001 0.000 1.124 103 F CA 0.130 58.110 58.000 -0.033 0.000 1.426 103 F CB 0.007 38.968 39.000 -0.065 0.000 1.120 103 F HN -0.116 nan 8.300 nan 0.000 0.583 104 R N -0.145 120.432 120.500 0.127 0.000 2.100 104 R HA 0.066 4.405 4.340 -0.001 0.000 0.220 104 R C 2.102 178.440 176.300 0.063 0.000 1.091 104 R CA 0.642 56.796 56.100 0.089 0.000 0.986 104 R CB -0.328 29.997 30.300 0.042 0.000 0.888 104 R HN 0.243 nan 8.270 nan 0.000 0.444 105 L N 0.523 121.746 121.223 -0.000 0.000 2.083 105 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 105 L C 2.272 179.199 176.870 0.096 0.000 1.083 105 L CA 0.892 55.708 54.840 -0.041 0.000 0.752 105 L CB -0.419 41.473 42.059 -0.278 0.000 0.899 105 L HN 0.225 nan 8.230 nan 0.000 0.433 106 L N 0.277 121.573 121.223 0.121 0.000 2.109 106 L HA 0.015 4.355 4.340 -0.001 0.000 0.207 106 L C 2.297 179.260 176.870 0.156 0.000 1.086 106 L CA 1.908 56.841 54.840 0.155 0.000 0.760 106 L CB -0.990 41.187 42.059 0.196 0.000 0.910 106 L HN 0.076 nan 8.230 nan 0.000 0.437 107 G N -0.803 108.108 108.800 0.186 0.000 2.443 107 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.219 107 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.219 107 G C 1.382 176.363 174.900 0.136 0.000 1.131 107 G CA 0.879 46.102 45.100 0.205 0.000 0.775 107 G HN 0.583 nan 8.290 nan 0.000 0.547 108 N N 0.099 118.872 118.700 0.120 0.000 2.290 108 N HA -0.052 4.687 4.740 -0.001 0.000 0.179 108 N C 2.417 177.971 175.510 0.073 0.000 1.016 108 N CA 1.031 54.143 53.050 0.103 0.000 0.871 108 N CB 0.024 38.576 38.487 0.109 0.000 0.987 108 N HN 0.296 nan 8.380 nan 0.000 0.431 109 V N -0.144 119.820 119.914 0.084 0.000 2.626 109 V HA -0.092 4.028 4.120 -0.001 0.000 0.252 109 V C 2.007 178.083 176.094 -0.031 0.000 1.067 109 V CA 1.109 63.430 62.300 0.036 0.000 1.081 109 V CB -0.805 31.050 31.823 0.054 0.000 0.686 109 V HN 0.252 nan 8.190 nan 0.000 0.468 110 L N -0.122 121.085 121.223 -0.026 0.000 2.027 110 L HA -0.069 4.271 4.340 -0.001 0.000 0.206 110 L C 2.605 179.397 176.870 -0.131 0.000 1.074 110 L CA 1.678 56.460 54.840 -0.097 0.000 0.745 110 L CB -0.126 41.853 42.059 -0.132 0.000 0.898 110 L HN 0.243 nan 8.230 nan 0.000 0.433 111 V N -0.797 119.078 119.914 -0.066 0.000 2.568 111 V HA -0.340 3.779 4.120 -0.001 0.000 0.253 111 V C 2.478 178.449 176.094 -0.206 0.000 1.072 111 V CA 1.755 64.005 62.300 -0.083 0.000 1.084 111 V CB -0.549 31.331 31.823 0.094 0.000 0.676 111 V HN 0.621 nan 8.190 nan 0.000 0.469 112 C N -1.120 118.101 119.300 -0.132 0.000 2.467 112 C HA -0.007 4.452 4.460 -0.001 0.000 0.279 112 C C 2.647 177.520 174.990 -0.194 0.000 1.347 112 C CA 0.409 59.342 59.018 -0.141 0.000 1.748 112 C CB -0.499 27.193 27.740 -0.079 0.000 1.977 112 C HN 0.450 nan 8.230 nan 0.000 0.501 113 V N 0.983 120.761 119.914 -0.228 0.000 2.453 113 V HA -0.153 3.966 4.120 -0.001 0.000 0.247 113 V C 2.273 178.110 176.094 -0.429 0.000 1.048 113 V CA 1.601 63.704 62.300 -0.327 0.000 1.049 113 V CB -0.553 31.061 31.823 -0.348 0.000 0.672 113 V HN 0.539 nan 8.190 nan 0.000 0.457 114 L N 0.183 121.172 121.223 -0.389 0.000 2.156 114 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 114 L C 2.669 179.230 176.870 -0.514 0.000 1.095 114 L CA 1.356 55.995 54.840 -0.335 0.000 0.770 114 L CB -0.706 41.059 42.059 -0.490 0.000 0.914 114 L HN 0.356 nan 8.230 nan 0.000 0.439 115 A N -1.160 121.183 122.820 -0.795 0.000 2.014 115 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 115 A C 2.170 179.698 177.584 -0.093 0.000 1.163 115 A CA 1.361 53.041 52.037 -0.595 0.000 0.652 115 A CB -0.768 18.017 19.000 -0.358 0.000 0.808 115 A HN 0.537 nan 8.150 nan 0.000 0.449 116 H N -2.009 116.934 119.070 -0.213 0.000 2.372 116 H HA -0.026 4.530 4.556 -0.001 0.000 0.301 116 H C 1.880 177.187 175.328 -0.036 0.000 1.065 116 H CA 1.163 57.143 56.048 -0.114 0.000 1.364 116 H CB -0.053 29.613 29.762 -0.161 0.000 1.406 116 H HN 0.718 nan 8.280 nan 0.000 0.521 117 H N -1.458 117.423 119.070 -0.315 0.000 2.502 117 H HA -0.041 4.514 4.556 -0.001 0.000 0.283 117 H C 0.528 175.448 175.328 -0.679 0.000 1.015 117 H CA 0.620 56.306 56.048 -0.604 0.000 1.298 117 H CB 0.408 29.706 29.762 -0.773 0.000 1.411 117 H HN 0.351 nan 8.280 nan 0.000 0.556 118 F N -0.465 119.494 119.950 0.015 0.000 2.729 118 F HA 0.234 4.760 4.527 -0.001 0.000 0.315 118 F C 1.800 177.654 175.800 0.089 0.000 1.102 118 F CA 0.125 58.153 58.000 0.048 0.000 1.204 118 F CB 0.546 39.602 39.000 0.093 0.000 1.052 118 F HN 0.118 nan 8.300 nan 0.000 0.551 119 G N 1.735 110.654 108.800 0.198 0.000 2.672 119 G HA2 -0.448 3.512 3.960 -0.001 0.000 0.356 119 G HA3 -0.448 3.512 3.960 -0.001 0.000 0.356 119 G C 1.477 176.514 174.900 0.228 0.000 1.312 119 G CA 1.116 46.323 45.100 0.179 0.000 0.980 119 G HN 0.349 nan 8.290 nan 0.000 0.540 120 K N 0.602 121.101 120.400 0.165 0.000 2.173 120 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 120 K C 2.448 179.145 176.600 0.161 0.000 1.046 120 K CA 1.763 58.137 56.287 0.145 0.000 0.929 120 K CB -0.234 32.324 32.500 0.097 0.000 0.720 120 K HN 0.659 nan 8.250 nan 0.000 0.453 121 E N 0.003 120.319 120.200 0.193 0.000 2.219 121 E HA -0.183 4.167 4.350 -0.001 0.000 0.198 121 E C 0.430 177.135 176.600 0.175 0.000 0.998 121 E CA 0.524 57.027 56.400 0.171 0.000 0.818 121 E CB -0.127 29.698 29.700 0.209 0.000 0.741 121 E HN 0.181 nan 8.360 nan 0.000 0.477 122 F N 2.936 122.942 119.950 0.095 0.000 2.659 122 F HA 0.002 4.529 4.527 -0.001 0.000 0.360 122 F C 0.656 176.494 175.800 0.064 0.000 1.218 122 F CA -0.233 57.809 58.000 0.071 0.000 1.317 122 F CB -0.516 38.544 39.000 0.100 0.000 1.697 122 F HN -0.228 nan 8.300 nan 0.000 0.637 123 T N 1.417 115.886 114.554 -0.141 0.000 2.856 123 T HA 0.126 4.476 4.350 -0.001 0.000 0.306 123 T C -1.487 173.086 174.700 -0.212 0.000 1.062 123 T CA -1.319 60.712 62.100 -0.115 0.000 1.083 123 T CB 1.125 69.950 68.868 -0.072 0.000 0.984 123 T HN 0.167 nan 8.240 nan 0.000 0.542 124 P HA -0.054 nan 4.420 nan 0.000 0.215 124 P C -1.436 175.798 177.300 -0.110 0.000 1.163 124 P CA 1.418 64.469 63.100 -0.082 0.000 0.894 124 P CB -1.127 30.558 31.700 -0.025 0.000 0.791 125 P HA -0.105 nan 4.420 nan 0.000 0.219 125 P C 1.419 178.651 177.300 -0.112 0.000 1.146 125 P CA 1.069 64.120 63.100 -0.081 0.000 0.808 125 P CB -0.414 31.248 31.700 -0.063 0.000 0.779 126 V N -0.425 119.373 119.914 -0.193 0.000 2.548 126 V HA -0.228 3.892 4.120 -0.001 0.000 0.249 126 V C 2.606 178.589 176.094 -0.185 0.000 1.055 126 V CA 1.646 63.819 62.300 -0.211 0.000 1.065 126 V CB -1.057 30.558 31.823 -0.345 0.000 0.681 126 V HN 0.204 nan 8.190 nan 0.000 0.462 127 Q N 0.386 119.972 119.800 -0.355 0.000 1.994 127 Q HA -0.158 4.182 4.340 -0.001 0.000 0.198 127 Q C 2.306 178.350 176.000 0.072 0.000 0.976 127 Q CA 1.782 57.520 55.803 -0.109 0.000 0.828 127 Q CB -0.315 28.385 28.738 -0.064 0.000 0.894 127 Q HN 0.563 nan 8.270 nan 0.000 0.432 128 A N 0.571 123.399 122.820 0.014 0.000 2.139 128 A HA -0.173 4.146 4.320 -0.001 0.000 0.221 128 A C 2.046 179.647 177.584 0.028 0.000 1.159 128 A CA 1.772 53.827 52.037 0.031 0.000 0.662 128 A CB -0.634 18.370 19.000 0.006 0.000 0.796 128 A HN 0.561 nan 8.150 nan 0.000 0.463 129 A N -1.849 120.976 122.820 0.009 0.000 1.887 129 A HA 0.149 4.468 4.320 -0.001 0.000 0.212 129 A C 2.008 179.568 177.584 -0.040 0.000 1.198 129 A CA 1.095 53.102 52.037 -0.049 0.000 0.628 129 A CB -0.615 18.311 19.000 -0.123 0.000 0.847 129 A HN 0.483 nan 8.150 nan 0.000 0.449 130 Y N 0.644 120.970 120.300 0.043 0.000 2.242 130 Y HA -0.183 4.366 4.550 -0.001 0.000 0.291 130 Y C 2.796 178.763 175.900 0.112 0.000 1.137 130 Y CA 1.664 59.825 58.100 0.103 0.000 1.181 130 Y CB -0.031 38.550 38.460 0.201 0.000 0.989 130 Y HN 0.303 nan 8.280 nan 0.000 0.527 131 Q N 0.511 120.462 119.800 0.251 0.000 2.135 131 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 131 Q C 1.999 178.074 176.000 0.125 0.000 0.981 131 Q CA 1.462 57.373 55.803 0.180 0.000 0.856 131 Q CB -0.282 28.539 28.738 0.139 0.000 0.902 131 Q HN 0.527 nan 8.270 nan 0.000 0.425 132 K N -0.065 120.386 120.400 0.086 0.000 2.057 132 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 132 K C 2.245 178.875 176.600 0.050 0.000 1.050 132 K CA 1.208 57.527 56.287 0.053 0.000 0.935 132 K CB -0.052 32.464 32.500 0.025 0.000 0.715 132 K HN -0.005 nan 8.250 nan 0.000 0.439 133 V N 1.062 121.006 119.914 0.050 0.000 2.261 133 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 133 V C 2.317 178.473 176.094 0.103 0.000 1.047 133 V CA 1.525 63.854 62.300 0.048 0.000 1.015 133 V CB -0.463 31.377 31.823 0.029 0.000 0.642 133 V HN 0.076 nan 8.190 nan 0.000 0.446 134 V N 0.350 120.386 119.914 0.203 0.000 2.252 134 V HA -0.344 3.775 4.120 -0.001 0.000 0.249 134 V C 2.768 178.927 176.094 0.108 0.000 1.056 134 V CA 2.380 64.825 62.300 0.242 0.000 1.022 134 V CB -1.212 30.768 31.823 0.263 0.000 0.641 134 V HN 0.582 nan 8.190 nan 0.000 0.445 135 A N 0.271 123.145 122.820 0.090 0.000 1.892 135 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 135 A C 2.439 180.031 177.584 0.013 0.000 1.188 135 A CA 2.217 54.287 52.037 0.055 0.000 0.631 135 A CB -1.411 17.623 19.000 0.056 0.000 0.822 135 A HN 0.582 nan 8.150 nan 0.000 0.447 136 G N -0.919 107.883 108.800 0.002 0.000 2.450 136 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.220 136 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.220 136 G C 1.443 176.287 174.900 -0.094 0.000 1.130 136 G CA 1.308 46.392 45.100 -0.028 0.000 0.760 136 G HN 0.367 nan 8.290 nan 0.000 0.557 137 V N 1.153 120.972 119.914 -0.158 0.000 2.407 137 V HA 0.023 4.142 4.120 -0.001 0.000 0.245 137 V C 3.182 179.023 176.094 -0.422 0.000 1.041 137 V CA 1.623 63.680 62.300 -0.405 0.000 1.040 137 V CB -0.578 30.904 31.823 -0.568 0.000 0.671 137 V HN 0.425 nan 8.190 nan 0.000 0.455 138 A N 0.582 123.287 122.820 -0.192 0.000 2.172 138 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 138 A C 1.835 179.410 177.584 -0.014 0.000 1.154 138 A CA 1.458 53.450 52.037 -0.075 0.000 0.701 138 A CB -0.460 18.585 19.000 0.075 0.000 0.789 138 A HN 0.635 nan 8.150 nan 0.000 0.465 139 N N -0.299 118.373 118.700 -0.047 0.000 2.356 139 N HA 0.142 4.882 4.740 -0.001 0.000 0.178 139 N C 1.620 177.140 175.510 0.017 0.000 1.075 139 N CA 0.985 54.054 53.050 0.031 0.000 0.889 139 N CB -0.090 38.414 38.487 0.028 0.000 0.999 139 N HN 0.428 nan 8.380 nan 0.000 0.464 140 A N 1.438 124.191 122.820 -0.112 0.000 1.855 140 A HA 0.105 4.425 4.320 -0.001 0.000 0.213 140 A C 2.229 179.779 177.584 -0.057 0.000 1.195 140 A CA 0.551 52.535 52.037 -0.089 0.000 0.610 140 A CB -0.694 18.235 19.000 -0.117 0.000 0.837 140 A HN 0.104 nan 8.150 nan 0.000 0.444 141 L N -0.372 120.676 121.223 -0.291 0.000 2.079 141 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 141 L C 2.834 179.706 176.870 0.004 0.000 1.081 141 L CA 1.135 55.786 54.840 -0.316 0.000 0.752 141 L CB -0.417 41.081 42.059 -0.935 0.000 0.896 141 L HN 0.423 nan 8.230 nan 0.000 0.433 142 A N -1.470 121.484 122.820 0.223 0.000 2.206 142 A HA -0.193 4.127 4.320 -0.001 0.000 0.211 142 A C 1.930 179.878 177.584 0.608 0.000 1.158 142 A CA 0.856 53.289 52.037 0.661 0.000 0.761 142 A CB -0.725 18.588 19.000 0.522 0.000 0.801 142 A HN 0.458 nan 8.150 nan 0.000 0.473 143 H N 0.790 119.992 119.070 0.219 0.000 2.319 143 H HA -0.066 4.489 4.556 -0.000 0.000 0.299 143 H C 1.601 177.046 175.328 0.195 0.000 1.092 143 H CA 1.939 58.056 56.048 0.115 0.000 1.302 143 H CB 0.108 29.854 29.762 -0.026 0.000 1.373 143 H HN 0.190 nan 8.280 nan 0.000 0.497 144 K N 0.422 120.812 120.400 -0.018 0.000 2.519 144 K HA -0.136 4.183 4.320 -0.001 0.000 0.196 144 K C 0.406 176.963 176.600 -0.072 0.000 1.041 144 K CA 0.555 56.768 56.287 -0.124 0.000 0.954 144 K CB -0.308 32.092 32.500 -0.167 0.000 0.774 144 K HN 0.537 nan 8.250 nan 0.000 0.480 145 Y N 0.177 120.584 120.300 0.178 0.000 2.506 145 Y HA 0.033 4.583 4.550 -0.001 0.000 0.333 145 Y C 0.350 176.157 175.900 -0.156 0.000 1.177 145 Y CA -0.100 58.014 58.100 0.023 0.000 1.292 145 Y CB -0.341 38.093 38.460 -0.045 0.000 1.124 145 Y HN 0.086 nan 8.280 nan 0.000 0.507 146 H N 0.000 119.071 119.070 0.001 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.031 56.048 -0.029 0.000 1.023 146 H CB 0.000 29.704 29.762 -0.096 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496