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 2d5x_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY 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 0.000 176.079 176.094 -0.024 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 1 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 2 Q N 3.631 123.418 119.800 -0.021 0.000 3.047 2 Q HA 0.342 4.683 4.340 0.001 0.000 0.273 2 Q C -0.498 175.484 176.000 -0.031 0.000 1.243 2 Q CA 0.312 56.102 55.803 -0.021 0.000 0.929 2 Q CB -0.125 28.604 28.738 -0.015 0.000 1.721 2 Q HN 0.475 nan 8.270 nan 0.000 0.471 3 L N 1.074 122.273 121.223 -0.040 0.000 2.296 3 L HA 0.369 4.710 4.340 0.001 0.000 0.286 3 L C 0.190 177.033 176.870 -0.045 0.000 1.023 3 L CA -0.226 54.583 54.840 -0.052 0.000 0.812 3 L CB 1.419 43.432 42.059 -0.076 0.000 1.223 3 L HN 0.411 nan 8.230 nan 0.000 0.421 4 S N 2.360 118.035 115.700 -0.041 0.000 2.608 4 S HA 0.332 4.803 4.470 0.001 0.000 0.261 4 S C 1.350 175.928 174.600 -0.038 0.000 1.314 4 S CA -0.051 58.129 58.200 -0.034 0.000 0.992 4 S CB 0.962 64.145 63.200 -0.028 0.000 0.935 4 S HN 0.802 nan 8.310 nan 0.000 0.564 5 G N 0.648 109.429 108.800 -0.030 0.000 2.440 5 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 5 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 5 G C 1.346 176.228 174.900 -0.029 0.000 1.154 5 G CA 0.980 46.063 45.100 -0.029 0.000 0.767 5 G HN 0.981 nan 8.290 nan 0.000 0.552 6 E N 0.335 120.520 120.200 -0.026 0.000 2.107 6 E HA -0.054 4.297 4.350 0.001 0.000 0.191 6 E C 2.039 178.620 176.600 -0.032 0.000 0.982 6 E CA 1.106 57.492 56.400 -0.024 0.000 0.809 6 E CB -0.358 29.331 29.700 -0.019 0.000 0.756 6 E HN 0.532 nan 8.360 nan 0.000 0.459 7 E N 1.198 121.373 120.200 -0.042 0.000 2.047 7 E HA -0.168 4.183 4.350 0.001 0.000 0.191 7 E C 2.059 178.614 176.600 -0.075 0.000 0.987 7 E CA 0.992 57.358 56.400 -0.057 0.000 0.799 7 E CB -0.024 29.638 29.700 -0.063 0.000 0.752 7 E HN 0.182 nan 8.360 nan 0.000 0.449 8 K N 0.672 121.026 120.400 -0.077 0.000 2.044 8 K HA -0.215 4.105 4.320 0.001 0.000 0.210 8 K C 2.089 178.647 176.600 -0.071 0.000 1.049 8 K CA 1.421 57.653 56.287 -0.092 0.000 0.927 8 K CB -0.146 32.309 32.500 -0.076 0.000 0.713 8 K HN 0.082 nan 8.250 nan 0.000 0.443 9 A N 0.700 123.495 122.820 -0.041 0.000 1.902 9 A HA -0.139 4.182 4.320 0.001 0.000 0.217 9 A C 2.289 179.869 177.584 -0.005 0.000 1.181 9 A CA 1.991 54.018 52.037 -0.017 0.000 0.623 9 A CB -0.821 18.174 19.000 -0.009 0.000 0.818 9 A HN 0.483 nan 8.150 nan 0.000 0.443 10 A N -0.696 122.117 122.820 -0.013 0.000 1.930 10 A HA 0.044 4.364 4.320 0.001 0.000 0.217 10 A C 2.225 179.834 177.584 0.041 0.000 1.175 10 A CA 1.660 53.702 52.037 0.007 0.000 0.627 10 A CB -0.852 18.145 19.000 -0.005 0.000 0.815 10 A HN 0.365 nan 8.150 nan 0.000 0.443 11 V N -0.363 119.540 119.914 -0.019 0.000 2.295 11 V HA -0.236 3.884 4.120 0.001 0.000 0.246 11 V C 2.514 178.648 176.094 0.066 0.000 1.049 11 V CA 1.994 64.258 62.300 -0.060 0.000 1.024 11 V CB -0.713 30.887 31.823 -0.372 0.000 0.648 11 V HN 0.492 nan 8.190 nan 0.000 0.447 12 L N 0.242 121.462 121.223 -0.005 0.000 2.093 12 L HA -0.053 4.287 4.340 0.001 0.000 0.208 12 L C 2.590 179.552 176.870 0.153 0.000 1.085 12 L CA 2.054 56.916 54.840 0.037 0.000 0.755 12 L CB -1.106 40.956 42.059 0.005 0.000 0.904 12 L HN 0.276 nan 8.230 nan 0.000 0.435 13 A N -0.788 122.095 122.820 0.105 0.000 1.908 13 A HA -0.226 4.095 4.320 0.001 0.000 0.218 13 A C 2.281 179.914 177.584 0.082 0.000 1.181 13 A CA 1.906 53.998 52.037 0.091 0.000 0.627 13 A CB -0.823 18.208 19.000 0.052 0.000 0.818 13 A HN 0.340 nan 8.150 nan 0.000 0.445 14 L N -1.400 119.878 121.223 0.092 0.000 2.056 14 L HA -0.106 4.234 4.340 0.001 0.000 0.207 14 L C 2.289 179.174 176.870 0.024 0.000 1.078 14 L CA 1.676 56.490 54.840 -0.043 0.000 0.749 14 L CB -0.505 41.547 42.059 -0.013 0.000 0.901 14 L HN 0.672 nan 8.230 nan 0.000 0.433 15 W N 0.575 121.914 121.300 0.066 0.000 2.392 15 W HA -0.215 4.446 4.660 0.001 0.000 0.279 15 W C 1.681 178.273 176.519 0.123 0.000 1.225 15 W CA 1.513 58.922 57.345 0.105 0.000 1.233 15 W CB -0.053 29.473 29.460 0.110 0.000 1.122 15 W HN 0.329 nan 8.180 nan 0.000 0.561 16 D N -0.020 120.524 120.400 0.240 0.000 2.265 16 D HA -0.162 4.479 4.640 0.001 0.000 0.208 16 D C 1.418 177.762 176.300 0.074 0.000 0.977 16 D CA 1.394 55.492 54.000 0.163 0.000 0.871 16 D CB -0.211 40.676 40.800 0.146 0.000 0.925 16 D HN 0.302 nan 8.370 nan 0.000 0.485 17 K N -0.044 120.381 120.400 0.043 0.000 2.358 17 K HA 0.160 4.480 4.320 0.001 0.000 0.197 17 K C 0.037 176.702 176.600 0.109 0.000 1.025 17 K CA -0.099 56.254 56.287 0.110 0.000 1.104 17 K CB 1.575 34.214 32.500 0.231 0.000 0.855 17 K HN -0.105 nan 8.250 nan 0.000 0.531 18 V N 3.151 122.987 119.914 -0.130 0.000 2.408 18 V HA 0.026 4.147 4.120 0.001 0.000 0.267 18 V C 0.057 175.971 176.094 -0.299 0.000 1.047 18 V CA -0.791 61.302 62.300 -0.345 0.000 0.937 18 V CB 0.655 31.839 31.823 -1.066 0.000 0.999 18 V HN 0.258 nan 8.190 nan 0.000 0.472 19 N N 4.574 123.145 118.700 -0.215 0.000 2.402 19 N HA 0.076 4.816 4.740 0.001 0.000 0.259 19 N C 1.066 176.479 175.510 -0.161 0.000 1.167 19 N CA 0.098 53.062 53.050 -0.143 0.000 0.949 19 N CB 0.857 39.281 38.487 -0.104 0.000 1.212 19 N HN 0.677 nan 8.380 nan 0.000 0.493 20 E N 2.057 122.207 120.200 -0.083 0.000 2.204 20 E HA -0.204 4.146 4.350 0.001 0.000 0.195 20 E C 0.992 177.595 176.600 0.005 0.000 0.990 20 E CA 0.821 57.218 56.400 -0.005 0.000 0.821 20 E CB 0.306 30.113 29.700 0.179 0.000 0.750 20 E HN 0.731 nan 8.360 nan 0.000 0.477 21 E N 0.877 121.073 120.200 -0.007 0.000 2.028 21 E HA -0.191 4.159 4.350 0.001 0.000 0.191 21 E C 1.904 178.490 176.600 -0.024 0.000 0.988 21 E CA 0.905 57.302 56.400 -0.004 0.000 0.799 21 E CB 0.256 29.953 29.700 -0.005 0.000 0.755 21 E HN 0.081 nan 8.360 nan 0.000 0.447 22 E N 0.177 120.349 120.200 -0.048 0.000 2.046 22 E HA -0.116 4.234 4.350 0.001 0.000 0.190 22 E C 2.301 178.845 176.600 -0.094 0.000 0.982 22 E CA 0.824 57.200 56.400 -0.041 0.000 0.800 22 E CB -0.242 29.451 29.700 -0.012 0.000 0.756 22 E HN 0.192 nan 8.360 nan 0.000 0.449 23 V N 0.945 120.724 119.914 -0.223 0.000 2.427 23 V HA -0.150 3.970 4.120 0.001 0.000 0.248 23 V C 2.341 178.341 176.094 -0.157 0.000 1.051 23 V CA 1.922 64.017 62.300 -0.341 0.000 1.048 23 V CB -0.930 30.594 31.823 -0.497 0.000 0.666 23 V HN 0.316 nan 8.190 nan 0.000 0.456 24 G N 0.066 108.823 108.800 -0.072 0.000 2.404 24 G HA2 -0.113 3.847 3.960 0.001 0.000 0.215 24 G HA3 -0.113 3.847 3.960 0.001 0.000 0.215 24 G C 1.663 176.576 174.900 0.022 0.000 1.174 24 G CA 0.849 45.956 45.100 0.012 0.000 0.780 24 G HN 0.557 nan 8.290 nan 0.000 0.537 25 G N 0.449 109.258 108.800 0.015 0.000 2.440 25 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 25 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 25 G C 1.568 176.473 174.900 0.008 0.000 1.154 25 G CA 1.294 46.407 45.100 0.023 0.000 0.767 25 G HN 0.537 nan 8.290 nan 0.000 0.552 26 E N 0.386 120.582 120.200 -0.007 0.000 2.072 26 E HA 0.006 4.356 4.350 0.001 0.000 0.191 26 E C 2.780 179.370 176.600 -0.016 0.000 0.985 26 E CA 0.922 57.319 56.400 -0.006 0.000 0.801 26 E CB -0.225 29.487 29.700 0.020 0.000 0.750 26 E HN 0.339 nan 8.360 nan 0.000 0.452 27 A N 1.075 123.879 122.820 -0.027 0.000 1.873 27 A HA -0.147 4.174 4.320 0.001 0.000 0.215 27 A C 2.130 179.722 177.584 0.014 0.000 1.186 27 A CA 1.200 53.226 52.037 -0.019 0.000 0.616 27 A CB -0.651 18.323 19.000 -0.043 0.000 0.823 27 A HN 0.376 nan 8.150 nan 0.000 0.442 28 L N 0.115 121.356 121.223 0.029 0.000 2.046 28 L HA 0.002 4.342 4.340 0.001 0.000 0.208 28 L C 2.386 179.235 176.870 -0.035 0.000 1.077 28 L CA 2.246 57.098 54.840 0.020 0.000 0.747 28 L CB -0.992 41.097 42.059 0.050 0.000 0.896 28 L HN 0.304 nan 8.230 nan 0.000 0.432 29 G N -0.943 107.841 108.800 -0.026 0.000 2.418 29 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 29 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 29 G C 1.754 176.623 174.900 -0.052 0.000 1.158 29 G CA 0.686 45.761 45.100 -0.042 0.000 0.771 29 G HN 0.370 nan 8.290 nan 0.000 0.545 30 R N -0.589 119.886 120.500 -0.042 0.000 2.096 30 R HA 0.001 4.342 4.340 0.001 0.000 0.235 30 R C 2.488 178.745 176.300 -0.072 0.000 1.127 30 R CA 1.048 57.110 56.100 -0.062 0.000 0.968 30 R CB -0.491 29.780 30.300 -0.049 0.000 0.861 30 R HN 0.373 nan 8.270 nan 0.000 0.440 31 L N 1.089 122.307 121.223 -0.009 0.000 2.012 31 L HA -0.178 4.163 4.340 0.001 0.000 0.210 31 L C 1.927 178.775 176.870 -0.036 0.000 1.073 31 L CA 1.714 56.589 54.840 0.060 0.000 0.748 31 L CB -0.229 41.886 42.059 0.093 0.000 0.891 31 L HN 0.132 nan 8.230 nan 0.000 0.431 32 L N -1.991 119.185 121.223 -0.078 0.000 2.217 32 L HA -0.137 4.204 4.340 0.001 0.000 0.211 32 L C 2.251 179.055 176.870 -0.110 0.000 1.107 32 L CA 0.495 55.276 54.840 -0.098 0.000 0.783 32 L CB -0.466 41.524 42.059 -0.116 0.000 0.919 32 L HN 0.124 nan 8.230 nan 0.000 0.442 33 V N -1.193 118.649 119.914 -0.120 0.000 2.379 33 V HA -0.134 3.987 4.120 0.001 0.000 0.243 33 V C 2.240 178.217 176.094 -0.194 0.000 1.035 33 V CA 1.075 63.301 62.300 -0.123 0.000 1.035 33 V CB 0.283 32.047 31.823 -0.100 0.000 0.673 33 V HN 0.147 nan 8.190 nan 0.000 0.457 34 V N -1.395 118.333 119.914 -0.311 0.000 2.591 34 V HA -0.081 4.040 4.120 0.001 0.000 0.249 34 V C 0.677 176.330 176.094 -0.734 0.000 1.053 34 V CA 1.223 63.194 62.300 -0.549 0.000 1.068 34 V CB -0.542 30.837 31.823 -0.740 0.000 0.689 34 V HN 0.613 nan 8.190 nan 0.000 0.462 35 Y N -0.802 119.268 120.300 -0.384 0.000 2.658 35 Y HA 0.408 4.959 4.550 0.001 0.000 0.362 35 Y C -2.035 173.296 175.900 -0.948 0.000 1.017 35 Y CA -3.001 54.517 58.100 -0.970 0.000 1.134 35 Y CB 0.418 38.175 38.460 -1.173 0.000 1.144 35 Y HN 0.180 nan 8.280 nan 0.000 0.655 36 P HA -0.159 nan 4.420 nan 0.000 0.222 36 P C 1.339 178.645 177.300 0.010 0.000 1.147 36 P CA 1.401 64.442 63.100 -0.099 0.000 0.790 36 P CB -0.066 31.651 31.700 0.028 0.000 0.780 37 W N 0.426 121.814 121.300 0.146 0.000 2.364 37 W HA -0.181 4.479 4.660 0.001 0.000 0.281 37 W C 1.532 178.166 176.519 0.190 0.000 1.219 37 W CA 1.678 59.100 57.345 0.129 0.000 1.220 37 W CB -2.617 26.912 29.460 0.114 0.000 1.127 37 W HN -0.048 nan 8.180 nan 0.000 0.556 38 T N -1.496 112.985 114.554 -0.122 0.000 3.007 38 T HA -0.193 4.158 4.350 0.001 0.000 0.270 38 T C 1.526 176.460 174.700 0.390 0.000 1.107 38 T CA 1.550 63.780 62.100 0.216 0.000 1.118 38 T CB -0.614 68.297 68.868 0.072 0.000 0.889 38 T HN 0.499 nan 8.240 nan 0.000 0.506 39 Q N 0.541 120.470 119.800 0.215 0.000 2.291 39 Q HA -0.035 4.306 4.340 0.001 0.000 0.206 39 Q C 2.436 178.535 176.000 0.165 0.000 0.976 39 Q CA 0.857 56.797 55.803 0.227 0.000 0.875 39 Q CB -0.306 28.497 28.738 0.110 0.000 0.927 39 Q HN 0.576 nan 8.270 nan 0.000 0.450 40 R N 0.315 120.847 120.500 0.053 0.000 2.154 40 R HA -0.178 4.163 4.340 0.001 0.000 0.248 40 R C 0.960 177.035 176.300 -0.375 0.000 1.155 40 R CA 1.339 57.319 56.100 -0.199 0.000 0.979 40 R CB -0.066 30.016 30.300 -0.364 0.000 0.869 40 R HN 0.217 nan 8.270 nan 0.000 0.452 41 F N -1.369 118.504 119.950 -0.130 0.000 2.797 41 F HA 0.135 4.663 4.527 0.001 0.000 0.302 41 F C 0.283 175.557 175.800 -0.877 0.000 1.130 41 F CA 0.238 57.945 58.000 -0.488 0.000 1.387 41 F CB 0.488 39.114 39.000 -0.623 0.000 1.107 41 F HN -0.075 nan 8.300 nan 0.000 0.577 42 F N -1.031 118.847 119.950 -0.121 0.000 2.810 42 F HA 0.229 4.757 4.527 0.001 0.000 0.353 42 F C 1.046 176.758 175.800 -0.147 0.000 1.227 42 F CA -0.773 57.005 58.000 -0.372 0.000 1.210 42 F CB -0.277 38.349 39.000 -0.623 0.000 1.039 42 F HN -0.203 nan 8.300 nan 0.000 0.509 43 D N 0.208 120.633 120.400 0.042 0.000 2.149 43 D HA -0.182 4.458 4.640 0.001 0.000 0.198 43 D C 2.340 178.728 176.300 0.147 0.000 0.990 43 D CA 1.968 56.015 54.000 0.079 0.000 0.839 43 D CB -0.138 40.678 40.800 0.028 0.000 0.948 43 D HN 0.311 nan 8.370 nan 0.000 0.460 44 S N -0.517 115.299 115.700 0.193 0.000 2.555 44 S HA -0.087 4.384 4.470 0.001 0.000 0.230 44 S C 1.507 176.338 174.600 0.385 0.000 0.978 44 S CA 0.118 58.468 58.200 0.250 0.000 0.934 44 S CB -0.444 62.901 63.200 0.241 0.000 0.766 44 S HN 0.027 nan 8.310 nan 0.000 0.533 45 F N 2.586 122.597 119.950 0.102 0.000 2.811 45 F HA 0.394 4.922 4.527 0.001 0.000 0.301 45 F C 1.975 177.809 175.800 0.056 0.000 1.151 45 F CA -0.435 57.618 58.000 0.088 0.000 1.412 45 F CB -0.548 38.521 39.000 0.114 0.000 1.113 45 F HN 0.491 nan 8.300 nan 0.000 0.579 46 G N -0.007 108.927 108.800 0.222 0.000 2.520 46 G HA2 -0.284 3.677 3.960 0.001 0.000 0.248 46 G HA3 -0.284 3.677 3.960 0.001 0.000 0.248 46 G C -0.499 174.468 174.900 0.112 0.000 1.161 46 G CA -0.181 44.995 45.100 0.126 0.000 0.946 46 G HN 0.168 nan 8.290 nan 0.000 0.565 47 D N 1.601 122.049 120.400 0.079 0.000 2.346 47 D HA 0.437 5.078 4.640 0.001 0.000 0.260 47 D C 1.132 177.470 176.300 0.062 0.000 1.252 47 D CA 0.170 54.206 54.000 0.060 0.000 0.895 47 D CB 0.038 40.861 40.800 0.040 0.000 1.097 47 D HN 0.437 nan 8.370 nan 0.000 0.489 48 L N 2.773 124.031 121.223 0.059 0.000 3.267 48 L HA 0.077 4.418 4.340 0.001 0.000 0.289 48 L C 1.641 178.529 176.870 0.030 0.000 1.260 48 L CA -0.148 54.719 54.840 0.046 0.000 1.034 48 L CB 0.327 42.421 42.059 0.058 0.000 1.413 48 L HN 0.278 nan 8.230 nan 0.000 0.594 49 S N -0.943 114.773 115.700 0.027 0.000 2.562 49 S HA 0.075 4.546 4.470 0.001 0.000 0.221 49 S C 0.586 175.194 174.600 0.013 0.000 0.975 49 S CA -0.254 57.959 58.200 0.022 0.000 0.918 49 S CB -0.332 62.881 63.200 0.022 0.000 0.772 49 S HN 0.657 nan 8.310 nan 0.000 0.531 50 N N -0.568 118.137 118.700 0.008 0.000 2.823 50 N HA 0.260 5.000 4.740 0.001 0.000 0.251 50 N C -3.256 172.249 175.510 -0.008 0.000 1.392 50 N CA -1.589 51.461 53.050 -0.001 0.000 0.864 50 N CB 1.040 39.527 38.487 0.000 0.000 1.481 50 N HN -0.249 nan 8.380 nan 0.000 0.508 51 P HA -0.069 nan 4.420 nan 0.000 0.215 51 P C 1.551 178.840 177.300 -0.019 0.000 1.153 51 P CA 2.152 65.237 63.100 -0.024 0.000 0.853 51 P CB -0.203 31.479 31.700 -0.030 0.000 0.788 52 G N 0.065 108.857 108.800 -0.014 0.000 2.440 52 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 52 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 52 G C 1.669 176.566 174.900 -0.006 0.000 1.154 52 G CA 1.057 46.150 45.100 -0.012 0.000 0.767 52 G HN 0.346 nan 8.290 nan 0.000 0.552 53 A N -0.075 122.745 122.820 -0.001 0.000 1.898 53 A HA 0.125 4.445 4.320 0.001 0.000 0.216 53 A C 2.614 180.204 177.584 0.011 0.000 1.181 53 A CA 1.784 53.825 52.037 0.007 0.000 0.620 53 A CB -0.544 18.463 19.000 0.013 0.000 0.819 53 A HN 0.256 nan 8.150 nan 0.000 0.442 54 V N 0.045 119.962 119.914 0.005 0.000 2.307 54 V HA -0.258 3.863 4.120 0.001 0.000 0.245 54 V C 2.652 178.746 176.094 0.001 0.000 1.045 54 V CA 1.980 64.282 62.300 0.004 0.000 1.024 54 V CB -0.646 31.168 31.823 -0.015 0.000 0.651 54 V HN 0.498 nan 8.190 nan 0.000 0.449 55 M N 0.524 120.119 119.600 -0.009 0.000 2.229 55 M HA -0.019 4.462 4.480 0.001 0.000 0.264 55 M C 2.099 178.396 176.300 -0.004 0.000 1.063 55 M CA 1.840 57.134 55.300 -0.010 0.000 1.114 55 M CB -1.636 30.953 32.600 -0.018 0.000 1.387 55 M HN 0.434 nan 8.290 nan 0.000 0.420 56 G N -0.019 108.779 108.800 -0.002 0.000 3.042 56 G HA2 -0.076 3.884 3.960 0.001 0.000 0.212 56 G HA3 -0.076 3.884 3.960 0.001 0.000 0.212 56 G C 0.615 175.516 174.900 0.002 0.000 1.166 56 G CA -0.245 44.854 45.100 -0.002 0.000 0.767 56 G HN 0.377 nan 8.290 nan 0.000 0.546 57 N N 1.308 120.014 118.700 0.011 0.000 2.431 57 N HA 0.116 4.856 4.740 0.001 0.000 0.265 57 N C -1.413 174.098 175.510 0.001 0.000 1.184 57 N CA -1.552 51.508 53.050 0.015 0.000 0.943 57 N CB 2.041 40.556 38.487 0.047 0.000 1.080 57 N HN -0.096 nan 8.380 nan 0.000 0.477 58 P HA -0.118 nan 4.420 nan 0.000 0.216 58 P C 0.792 178.050 177.300 -0.070 0.000 1.150 58 P CA 1.515 64.593 63.100 -0.036 0.000 0.837 58 P CB 0.378 32.053 31.700 -0.042 0.000 0.786 59 K N -0.635 119.680 120.400 -0.141 0.000 2.097 59 K HA -0.042 4.279 4.320 0.001 0.000 0.205 59 K C 1.996 178.485 176.600 -0.185 0.000 1.050 59 K CA 0.971 57.043 56.287 -0.357 0.000 0.938 59 K CB -0.709 31.338 32.500 -0.754 0.000 0.718 59 K HN 0.001 nan 8.250 nan 0.000 0.442 60 V N 2.109 122.057 119.914 0.057 0.000 2.261 60 V HA -0.282 3.839 4.120 0.001 0.000 0.246 60 V C 2.054 178.224 176.094 0.128 0.000 1.047 60 V CA 1.788 64.199 62.300 0.185 0.000 1.015 60 V CB -0.387 31.498 31.823 0.103 0.000 0.642 60 V HN 0.304 nan 8.190 nan 0.000 0.446 61 K N 0.389 120.825 120.400 0.059 0.000 2.026 61 K HA -0.133 4.188 4.320 0.001 0.000 0.208 61 K C 2.334 178.969 176.600 0.058 0.000 1.048 61 K CA 1.537 57.851 56.287 0.045 0.000 0.929 61 K CB -0.503 32.007 32.500 0.016 0.000 0.713 61 K HN 0.460 nan 8.250 nan 0.000 0.439 62 A N 1.056 123.902 122.820 0.044 0.000 1.908 62 A HA -0.238 4.083 4.320 0.001 0.000 0.218 62 A C 1.996 179.649 177.584 0.116 0.000 1.181 62 A CA 1.899 53.965 52.037 0.048 0.000 0.627 62 A CB -0.749 18.254 19.000 0.006 0.000 0.818 62 A HN 0.371 nan 8.150 nan 0.000 0.445 63 H N -0.671 118.454 119.070 0.093 0.000 2.363 63 H HA 0.052 4.608 4.556 0.001 0.000 0.301 63 H C 2.208 177.654 175.328 0.197 0.000 1.074 63 H CA 1.625 57.798 56.048 0.209 0.000 1.354 63 H CB -0.479 29.545 29.762 0.438 0.000 1.397 63 H HN 0.360 nan 8.280 nan 0.000 0.516 64 G N 0.471 109.383 108.800 0.186 0.000 2.442 64 G HA2 -0.334 3.627 3.960 0.001 0.000 0.219 64 G HA3 -0.334 3.627 3.960 0.001 0.000 0.219 64 G C 1.693 176.651 174.900 0.096 0.000 1.141 64 G CA 0.866 46.039 45.100 0.121 0.000 0.763 64 G HN 0.422 nan 8.290 nan 0.000 0.554 65 K N 0.559 121.006 120.400 0.078 0.000 2.063 65 K HA -0.115 4.206 4.320 0.001 0.000 0.208 65 K C 2.495 179.163 176.600 0.113 0.000 1.048 65 K CA 1.465 57.801 56.287 0.082 0.000 0.928 65 K CB -0.174 32.353 32.500 0.045 0.000 0.713 65 K HN 0.241 nan 8.250 nan 0.000 0.442 66 K N 0.164 120.595 120.400 0.052 0.000 2.057 66 K HA -0.112 4.209 4.320 0.001 0.000 0.207 66 K C 2.045 178.712 176.600 0.112 0.000 1.049 66 K CA 1.477 57.795 56.287 0.051 0.000 0.931 66 K CB -0.117 32.354 32.500 -0.048 0.000 0.714 66 K HN -0.020 nan 8.250 nan 0.000 0.440 67 V N 1.915 121.867 119.914 0.063 0.000 2.287 67 V HA -0.261 3.859 4.120 0.001 0.000 0.248 67 V C 2.254 178.588 176.094 0.401 0.000 1.053 67 V CA 1.529 63.947 62.300 0.197 0.000 1.027 67 V CB -0.411 31.546 31.823 0.222 0.000 0.646 67 V HN 0.338 nan 8.190 nan 0.000 0.447 68 L N -0.685 120.770 121.223 0.388 0.000 2.141 68 L HA -0.175 4.166 4.340 0.001 0.000 0.209 68 L C 2.453 179.660 176.870 0.562 0.000 1.094 68 L CA 2.002 57.148 54.840 0.510 0.000 0.763 68 L CB -1.358 40.897 42.059 0.328 0.000 0.908 68 L HN 0.546 nan 8.230 nan 0.000 0.437 69 H N -0.301 118.953 119.070 0.308 0.000 2.352 69 H HA -0.153 4.404 4.556 0.001 0.000 0.299 69 H C 2.357 177.813 175.328 0.214 0.000 1.097 69 H CA 1.886 58.092 56.048 0.263 0.000 1.311 69 H CB 0.527 30.383 29.762 0.156 0.000 1.377 69 H HN 0.407 nan 8.280 nan 0.000 0.504 70 S N -0.153 115.669 115.700 0.204 0.000 2.383 70 S HA -0.136 4.335 4.470 0.001 0.000 0.227 70 S C 2.085 176.743 174.600 0.097 0.000 1.026 70 S CA 0.764 58.997 58.200 0.055 0.000 0.981 70 S CB -0.927 62.315 63.200 0.069 0.000 0.818 70 S HN 0.261 nan 8.310 nan 0.000 0.472 71 F N 2.872 122.914 119.950 0.153 0.000 2.126 71 F HA 0.080 4.607 4.527 0.001 0.000 0.299 71 F C 2.789 178.399 175.800 -0.316 0.000 1.096 71 F CA 1.235 59.260 58.000 0.041 0.000 1.255 71 F CB -1.075 37.981 39.000 0.092 0.000 0.997 71 F HN 0.389 nan 8.300 nan 0.000 0.479 72 G N -0.640 108.089 108.800 -0.119 0.000 2.422 72 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 72 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 72 G C 1.626 176.405 174.900 -0.203 0.000 1.146 72 G CA 0.730 45.548 45.100 -0.470 0.000 0.769 72 G HN 0.243 nan 8.290 nan 0.000 0.547 73 E N 0.715 120.839 120.200 -0.127 0.000 2.085 73 E HA -0.113 4.238 4.350 0.001 0.000 0.194 73 E C 2.780 179.389 176.600 0.016 0.000 0.994 73 E CA 1.130 57.501 56.400 -0.047 0.000 0.801 73 E CB -0.754 28.817 29.700 -0.216 0.000 0.743 73 E HN 0.378 nan 8.360 nan 0.000 0.453 74 G N 1.275 110.041 108.800 -0.057 0.000 2.421 74 G HA2 -0.236 3.724 3.960 0.001 0.000 0.216 74 G HA3 -0.236 3.724 3.960 0.001 0.000 0.216 74 G C 1.859 176.725 174.900 -0.057 0.000 1.171 74 G CA 0.993 46.150 45.100 0.095 0.000 0.775 74 G HN 0.185 nan 8.290 nan 0.000 0.543 75 V N 0.510 120.257 119.914 -0.278 0.000 2.380 75 V HA -0.219 3.901 4.120 0.001 0.000 0.251 75 V C 2.194 177.985 176.094 -0.504 0.000 1.063 75 V CA 2.197 64.204 62.300 -0.488 0.000 1.055 75 V CB -0.630 30.671 31.823 -0.871 0.000 0.657 75 V HN 0.566 nan 8.190 nan 0.000 0.455 76 H N -2.145 116.778 119.070 -0.245 0.000 2.539 76 H HA 0.176 4.732 4.556 0.001 0.000 0.269 76 H C 0.378 175.317 175.328 -0.647 0.000 0.980 76 H CA 0.260 56.094 56.048 -0.358 0.000 1.152 76 H CB 0.103 29.659 29.762 -0.343 0.000 1.407 76 H HN 0.585 nan 8.280 nan 0.000 0.564 77 H N -0.545 118.493 119.070 -0.053 0.000 2.779 77 H HA 0.162 4.718 4.556 0.001 0.000 0.230 77 H C 0.773 176.067 175.328 -0.057 0.000 1.365 77 H CA -0.127 55.886 56.048 -0.058 0.000 1.086 77 H CB 0.174 29.882 29.762 -0.089 0.000 2.038 77 H HN 0.171 nan 8.280 nan 0.000 0.558 78 L N -0.064 121.147 121.223 -0.020 0.000 2.261 78 L HA -0.141 4.199 4.340 0.001 0.000 0.216 78 L C 1.039 177.905 176.870 -0.007 0.000 1.114 78 L CA 1.217 56.040 54.840 -0.028 0.000 0.777 78 L CB 0.102 42.113 42.059 -0.081 0.000 0.910 78 L HN 0.453 nan 8.230 nan 0.000 0.440 79 D N -0.759 119.642 120.400 0.001 0.000 2.340 79 D HA -0.022 4.619 4.640 0.001 0.000 0.220 79 D C 0.462 176.769 176.300 0.011 0.000 1.039 79 D CA 0.509 54.510 54.000 0.002 0.000 0.866 79 D CB 0.135 40.933 40.800 -0.004 0.000 0.913 79 D HN 0.165 nan 8.370 nan 0.000 0.523 80 N N 0.471 119.187 118.700 0.028 0.000 2.651 80 N HA 0.102 4.842 4.740 0.001 0.000 0.277 80 N C 0.821 176.338 175.510 0.012 0.000 1.787 80 N CA -0.057 52.998 53.050 0.008 0.000 0.818 80 N CB 0.022 38.505 38.487 -0.007 0.000 1.316 80 N HN -0.099 nan 8.380 nan 0.000 0.503 81 L N -0.089 121.164 121.223 0.049 0.000 2.093 81 L HA -0.057 4.283 4.340 0.001 0.000 0.208 81 L C 2.318 179.265 176.870 0.128 0.000 1.085 81 L CA 0.994 55.919 54.840 0.142 0.000 0.755 81 L CB -0.106 42.031 42.059 0.130 0.000 0.904 81 L HN 0.351 nan 8.230 nan 0.000 0.435 82 K N 0.409 120.819 120.400 0.016 0.000 2.009 82 K HA -0.167 4.154 4.320 0.001 0.000 0.210 82 K C 2.065 178.608 176.600 -0.095 0.000 1.049 82 K CA 1.618 57.866 56.287 -0.065 0.000 0.929 82 K CB -0.352 32.059 32.500 -0.148 0.000 0.714 82 K HN 0.311 nan 8.250 nan 0.000 0.440 83 G N -0.252 108.485 108.800 -0.106 0.000 2.418 83 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 83 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 83 G C 1.416 176.203 174.900 -0.187 0.000 1.158 83 G CA 1.322 46.341 45.100 -0.135 0.000 0.771 83 G HN 0.348 nan 8.290 nan 0.000 0.545 84 T N 0.802 115.213 114.554 -0.237 0.000 2.720 84 T HA -0.091 4.259 4.350 0.001 0.000 0.268 84 T C 1.615 175.950 174.700 -0.609 0.000 1.037 84 T CA 1.006 62.821 62.100 -0.475 0.000 1.144 84 T CB -0.269 68.263 68.868 -0.560 0.000 0.864 84 T HN 0.253 nan 8.240 nan 0.000 0.444 85 F N 0.397 120.239 119.950 -0.179 0.000 2.664 85 F HA 0.529 5.056 4.527 0.001 0.000 0.303 85 F C 1.988 177.691 175.800 -0.162 0.000 1.092 85 F CA -0.649 57.235 58.000 -0.193 0.000 1.305 85 F CB -0.405 38.451 39.000 -0.240 0.000 1.054 85 F HN 0.074 nan 8.300 nan 0.000 0.565 86 A N 0.569 123.360 122.820 -0.048 0.000 1.883 86 A HA -0.138 4.183 4.320 0.001 0.000 0.217 86 A C 2.500 180.062 177.584 -0.036 0.000 1.186 86 A CA 2.017 54.024 52.037 -0.049 0.000 0.624 86 A CB -1.101 17.850 19.000 -0.082 0.000 0.822 86 A HN 0.304 nan 8.150 nan 0.000 0.444 87 A N -0.486 122.301 122.820 -0.054 0.000 1.902 87 A HA -0.037 4.283 4.320 0.001 0.000 0.217 87 A C 2.161 179.741 177.584 -0.007 0.000 1.181 87 A CA 1.549 53.563 52.037 -0.038 0.000 0.623 87 A CB -0.610 18.358 19.000 -0.052 0.000 0.818 87 A HN 0.476 nan 8.150 nan 0.000 0.443 88 L N -0.774 120.461 121.223 0.020 0.000 2.217 88 L HA -0.104 4.236 4.340 0.001 0.000 0.211 88 L C 2.832 179.770 176.870 0.114 0.000 1.107 88 L CA 1.176 56.084 54.840 0.113 0.000 0.783 88 L CB -0.303 41.841 42.059 0.142 0.000 0.919 88 L HN 0.484 nan 8.230 nan 0.000 0.442 89 S N -0.158 115.543 115.700 0.002 0.000 2.368 89 S HA -0.246 4.225 4.470 0.001 0.000 0.224 89 S C 1.954 176.514 174.600 -0.067 0.000 1.029 89 S CA 1.620 59.783 58.200 -0.061 0.000 0.988 89 S CB -0.043 63.127 63.200 -0.050 0.000 0.838 89 S HN 0.480 nan 8.310 nan 0.000 0.462 90 E N -0.013 120.157 120.200 -0.050 0.000 2.077 90 E HA -0.173 4.177 4.350 0.001 0.000 0.193 90 E C 2.097 178.643 176.600 -0.091 0.000 0.989 90 E CA 1.343 57.697 56.400 -0.076 0.000 0.800 90 E CB -0.281 29.389 29.700 -0.050 0.000 0.746 90 E HN 0.464 nan 8.360 nan 0.000 0.452 91 L N 0.613 121.800 121.223 -0.060 0.000 1.970 91 L HA -0.202 4.139 4.340 0.001 0.000 0.212 91 L C 2.001 178.769 176.870 -0.171 0.000 1.071 91 L CA 2.260 57.030 54.840 -0.116 0.000 0.751 91 L CB -0.696 41.289 42.059 -0.123 0.000 0.889 91 L HN 0.204 nan 8.230 nan 0.000 0.432 92 H N -2.014 117.000 119.070 -0.094 0.000 2.428 92 H HA -0.039 4.517 4.556 0.001 0.000 0.296 92 H C 2.137 177.447 175.328 -0.031 0.000 1.062 92 H CA 1.701 57.730 56.048 -0.031 0.000 1.350 92 H CB -0.232 29.534 29.762 0.007 0.000 1.403 92 H HN 0.422 nan 8.280 nan 0.000 0.533 93 C N -0.216 119.036 119.300 -0.080 0.000 2.684 93 C HA -0.004 4.456 4.460 0.001 0.000 0.283 93 C C 2.211 176.969 174.990 -0.386 0.000 1.346 93 C CA 0.326 59.099 59.018 -0.409 0.000 1.707 93 C CB -0.122 27.022 27.740 -0.993 0.000 2.137 93 C HN 0.570 nan 8.230 nan 0.000 0.544 94 D N 1.108 121.310 120.400 -0.330 0.000 2.149 94 D HA -0.066 4.575 4.640 0.001 0.000 0.201 94 D C 2.106 178.149 176.300 -0.430 0.000 0.972 94 D CA 1.106 54.936 54.000 -0.284 0.000 0.835 94 D CB -0.281 40.435 40.800 -0.139 0.000 0.966 94 D HN 0.423 nan 8.370 nan 0.000 0.476 95 K N 0.151 120.344 120.400 -0.345 0.000 2.141 95 K HA 0.187 4.507 4.320 0.001 0.000 0.202 95 K C 2.289 178.730 176.600 -0.264 0.000 1.045 95 K CA 0.195 56.336 56.287 -0.243 0.000 0.971 95 K CB -0.238 32.185 32.500 -0.128 0.000 0.795 95 K HN 0.181 nan 8.250 nan 0.000 0.459 96 L N 0.199 121.275 121.223 -0.244 0.000 2.416 96 L HA 0.100 4.440 4.340 0.001 0.000 0.216 96 L C -0.204 176.755 176.870 0.147 0.000 1.098 96 L CA 0.111 54.930 54.840 -0.034 0.000 0.840 96 L CB -0.386 41.618 42.059 -0.093 0.000 0.981 96 L HN 0.352 nan 8.230 nan 0.000 0.462 97 H N -0.760 118.419 119.070 0.181 0.000 2.756 97 H HA -0.107 4.450 4.556 0.001 0.000 0.315 97 H C -0.141 175.360 175.328 0.288 0.000 1.210 97 H CA 0.054 56.261 56.048 0.265 0.000 1.150 97 H CB -2.126 27.766 29.762 0.216 0.000 1.463 97 H HN 0.057 nan 8.280 nan 0.000 0.427 98 V N 1.342 121.381 119.914 0.209 0.000 2.555 98 V HA -0.010 4.111 4.120 0.001 0.000 0.286 98 V C 1.286 177.372 176.094 -0.013 0.000 1.044 98 V CA -0.156 62.112 62.300 -0.053 0.000 1.026 98 V CB 1.637 33.331 31.823 -0.214 0.000 0.981 98 V HN 0.351 nan 8.190 nan 0.000 0.480 99 D N 7.528 127.893 120.400 -0.059 0.000 2.458 99 D HA 0.058 4.699 4.640 0.001 0.000 0.243 99 D C -1.425 174.568 176.300 -0.512 0.000 1.146 99 D CA -1.234 52.628 54.000 -0.229 0.000 0.877 99 D CB 1.978 42.696 40.800 -0.137 0.000 1.176 99 D HN 0.292 nan 8.370 nan 0.000 0.461 100 P HA -0.125 nan 4.420 nan 0.000 0.225 100 P C 0.963 177.943 177.300 -0.533 0.000 1.148 100 P CA 0.687 63.247 63.100 -0.899 0.000 0.779 100 P CB 0.363 31.904 31.700 -0.264 0.000 0.780 101 E N 0.982 121.002 120.200 -0.300 0.000 2.160 101 E HA -0.185 4.166 4.350 0.001 0.000 0.195 101 E C 1.740 178.274 176.600 -0.109 0.000 0.991 101 E CA 1.328 57.642 56.400 -0.145 0.000 0.810 101 E CB -0.900 28.738 29.700 -0.104 0.000 0.742 101 E HN 0.151 nan 8.360 nan 0.000 0.466 102 N N -0.413 118.191 118.700 -0.159 0.000 2.396 102 N HA -0.106 4.634 4.740 0.001 0.000 0.180 102 N C 1.222 176.780 175.510 0.080 0.000 1.028 102 N CA 0.759 53.791 53.050 -0.029 0.000 0.893 102 N CB -0.208 38.297 38.487 0.029 0.000 0.967 102 N HN 0.230 nan 8.380 nan 0.000 0.440 103 F N 1.863 121.821 119.950 0.012 0.000 2.186 103 F HA 0.002 4.529 4.527 0.001 0.000 0.299 103 F C 2.357 178.173 175.800 0.026 0.000 1.090 103 F CA 0.559 58.550 58.000 -0.014 0.000 1.307 103 F CB -0.744 38.213 39.000 -0.073 0.000 1.019 103 F HN -0.030 nan 8.300 nan 0.000 0.489 104 R N 0.269 120.883 120.500 0.190 0.000 2.075 104 R HA -0.096 4.244 4.340 0.001 0.000 0.232 104 R C 2.250 178.611 176.300 0.101 0.000 1.126 104 R CA 1.257 57.434 56.100 0.128 0.000 0.963 104 R CB -0.781 29.565 30.300 0.076 0.000 0.858 104 R HN 0.291 nan 8.270 nan 0.000 0.435 105 L N 0.501 121.747 121.223 0.038 0.000 2.017 105 L HA -0.198 4.143 4.340 0.001 0.000 0.208 105 L C 2.445 179.366 176.870 0.085 0.000 1.073 105 L CA 0.808 55.624 54.840 -0.039 0.000 0.745 105 L CB -0.520 41.338 42.059 -0.334 0.000 0.894 105 L HN 0.177 nan 8.230 nan 0.000 0.432 106 L N 0.452 121.760 121.223 0.142 0.000 2.046 106 L HA -0.067 4.273 4.340 0.001 0.000 0.208 106 L C 2.375 179.357 176.870 0.186 0.000 1.077 106 L CA 2.085 57.042 54.840 0.196 0.000 0.747 106 L CB -1.146 41.070 42.059 0.262 0.000 0.896 106 L HN 0.140 nan 8.230 nan 0.000 0.432 107 G N -0.693 108.251 108.800 0.240 0.000 2.440 107 G HA2 -0.328 3.633 3.960 0.001 0.000 0.218 107 G HA3 -0.328 3.633 3.960 0.001 0.000 0.218 107 G C 1.457 176.424 174.900 0.113 0.000 1.154 107 G CA 0.916 46.140 45.100 0.207 0.000 0.767 107 G HN 0.455 nan 8.290 nan 0.000 0.552 108 N N 0.155 118.932 118.700 0.128 0.000 2.216 108 N HA -0.059 4.682 4.740 0.001 0.000 0.183 108 N C 2.355 177.929 175.510 0.105 0.000 1.017 108 N CA 0.833 53.957 53.050 0.123 0.000 0.861 108 N CB -0.394 38.173 38.487 0.133 0.000 0.986 108 N HN 0.186 nan 8.380 nan 0.000 0.428 109 V N 1.487 121.473 119.914 0.120 0.000 2.332 109 V HA -0.192 3.929 4.120 0.001 0.000 0.248 109 V C 2.366 178.459 176.094 -0.001 0.000 1.055 109 V CA 1.102 63.454 62.300 0.087 0.000 1.038 109 V CB -0.559 31.339 31.823 0.126 0.000 0.651 109 V HN 0.215 nan 8.190 nan 0.000 0.450 110 L N 0.060 121.255 121.223 -0.047 0.000 2.042 110 L HA -0.128 4.212 4.340 0.001 0.000 0.210 110 L C 2.358 179.140 176.870 -0.147 0.000 1.076 110 L CA 1.879 56.626 54.840 -0.155 0.000 0.749 110 L CB -0.619 41.238 42.059 -0.336 0.000 0.893 110 L HN 0.121 nan 8.230 nan 0.000 0.432 111 V N -1.010 118.869 119.914 -0.058 0.000 2.287 111 V HA -0.298 3.822 4.120 0.001 0.000 0.248 111 V C 2.536 178.559 176.094 -0.119 0.000 1.053 111 V CA 1.748 64.033 62.300 -0.025 0.000 1.027 111 V CB -0.535 31.388 31.823 0.165 0.000 0.646 111 V HN 0.380 nan 8.190 nan 0.000 0.447 112 V N -0.412 119.479 119.914 -0.040 0.000 2.407 112 V HA -0.213 3.908 4.120 0.001 0.000 0.248 112 V C 2.383 178.415 176.094 -0.103 0.000 1.055 112 V CA 1.830 64.106 62.300 -0.039 0.000 1.049 112 V CB -0.389 31.440 31.823 0.009 0.000 0.662 112 V HN 0.419 nan 8.190 nan 0.000 0.455 113 V N -0.270 119.573 119.914 -0.118 0.000 2.358 113 V HA -0.234 3.886 4.120 0.001 0.000 0.246 113 V C 2.299 178.291 176.094 -0.170 0.000 1.047 113 V CA 1.809 64.049 62.300 -0.101 0.000 1.035 113 V CB -0.517 31.236 31.823 -0.117 0.000 0.658 113 V HN 0.438 nan 8.190 nan 0.000 0.452 114 L N 0.175 121.181 121.223 -0.363 0.000 2.042 114 L HA -0.189 4.152 4.340 0.001 0.000 0.210 114 L C 2.779 179.274 176.870 -0.625 0.000 1.076 114 L CA 1.655 56.184 54.840 -0.519 0.000 0.749 114 L CB -0.875 40.644 42.059 -0.901 0.000 0.893 114 L HN 0.369 nan 8.230 nan 0.000 0.432 115 A N -0.098 122.258 122.820 -0.774 0.000 1.908 115 A HA -0.266 4.054 4.320 0.001 0.000 0.218 115 A C 2.454 179.986 177.584 -0.088 0.000 1.181 115 A CA 1.906 53.758 52.037 -0.308 0.000 0.627 115 A CB -0.604 18.379 19.000 -0.028 0.000 0.818 115 A HN 0.333 nan 8.150 nan 0.000 0.445 116 R N -1.584 118.859 120.500 -0.094 0.000 2.092 116 R HA -0.119 4.222 4.340 0.001 0.000 0.231 116 R C 2.092 178.302 176.300 -0.150 0.000 1.119 116 R CA 1.436 57.486 56.100 -0.084 0.000 0.970 116 R CB -0.335 29.921 30.300 -0.073 0.000 0.864 116 R HN 0.748 nan 8.270 nan 0.000 0.440 117 H N -1.727 117.172 119.070 -0.286 0.000 2.403 117 H HA -0.059 4.498 4.556 0.001 0.000 0.298 117 H C 1.127 176.116 175.328 -0.566 0.000 1.059 117 H CA 1.254 57.013 56.048 -0.482 0.000 1.363 117 H CB 0.262 29.598 29.762 -0.710 0.000 1.410 117 H HN 0.194 nan 8.280 nan 0.000 0.528 118 F N -0.049 119.888 119.950 -0.021 0.000 2.731 118 F HA 0.194 4.721 4.527 0.001 0.000 0.298 118 F C 1.904 177.732 175.800 0.046 0.000 1.106 118 F CA 0.502 58.509 58.000 0.011 0.000 1.329 118 F CB 0.246 39.263 39.000 0.028 0.000 1.100 118 F HN 0.194 nan 8.300 nan 0.000 0.592 119 G N 1.263 110.154 108.800 0.151 0.000 2.634 119 G HA2 -0.434 3.527 3.960 0.001 0.000 0.309 119 G HA3 -0.434 3.527 3.960 0.001 0.000 0.309 119 G C 1.298 176.304 174.900 0.177 0.000 1.265 119 G CA 0.785 45.957 45.100 0.121 0.000 0.998 119 G HN 0.317 nan 8.290 nan 0.000 0.551 120 K N 0.725 121.200 120.400 0.124 0.000 2.362 120 K HA -0.003 4.317 4.320 0.001 0.000 0.200 120 K C 1.873 178.547 176.600 0.123 0.000 1.046 120 K CA 1.141 57.493 56.287 0.109 0.000 0.952 120 K CB -0.118 32.423 32.500 0.068 0.000 0.753 120 K HN 0.410 nan 8.250 nan 0.000 0.466 121 D N 0.220 120.718 120.400 0.164 0.000 2.264 121 D HA -0.124 4.516 4.640 0.001 0.000 0.208 121 D C 0.048 176.452 176.300 0.173 0.000 0.966 121 D CA 0.721 54.814 54.000 0.156 0.000 0.864 121 D CB -0.025 40.891 40.800 0.193 0.000 0.933 121 D HN 0.050 nan 8.370 nan 0.000 0.499 122 F N 2.486 122.479 119.950 0.071 0.000 2.626 122 F HA 0.111 4.639 4.527 0.001 0.000 0.353 122 F C 0.742 176.565 175.800 0.038 0.000 1.230 122 F CA -0.764 57.259 58.000 0.037 0.000 1.298 122 F CB -0.583 38.461 39.000 0.073 0.000 1.670 122 F HN -0.281 nan 8.300 nan 0.000 0.633 123 T N 2.030 116.495 114.554 -0.148 0.000 2.802 123 T HA 0.159 4.509 4.350 0.001 0.000 0.305 123 T C -1.574 172.999 174.700 -0.211 0.000 1.053 123 T CA -1.329 60.699 62.100 -0.121 0.000 1.058 123 T CB 0.991 69.811 68.868 -0.080 0.000 0.988 123 T HN 0.200 nan 8.240 nan 0.000 0.539 124 P HA -0.085 nan 4.420 nan 0.000 0.216 124 P C 1.294 178.521 177.300 -0.121 0.000 1.150 124 P CA 1.102 64.144 63.100 -0.098 0.000 0.843 124 P CB 0.038 31.714 31.700 -0.040 0.000 0.787 125 E N -0.924 119.212 120.200 -0.106 0.000 2.072 125 E HA -0.145 4.205 4.350 0.001 0.000 0.191 125 E C 1.843 178.370 176.600 -0.123 0.000 0.985 125 E CA 0.774 57.120 56.400 -0.090 0.000 0.801 125 E CB -1.179 28.484 29.700 -0.062 0.000 0.750 125 E HN 0.104 nan 8.360 nan 0.000 0.452 126 L N 0.926 122.035 121.223 -0.190 0.000 2.056 126 L HA -0.170 4.170 4.340 0.001 0.000 0.207 126 L C 2.325 179.014 176.870 -0.301 0.000 1.078 126 L CA 1.865 56.581 54.840 -0.207 0.000 0.749 126 L CB -0.598 41.315 42.059 -0.243 0.000 0.901 126 L HN 0.152 nan 8.230 nan 0.000 0.433 127 Q N -0.637 118.788 119.800 -0.625 0.000 2.096 127 Q HA -0.230 4.111 4.340 0.001 0.000 0.204 127 Q C 2.129 178.098 176.000 -0.051 0.000 0.982 127 Q CA 2.054 57.584 55.803 -0.455 0.000 0.850 127 Q CB -0.261 28.265 28.738 -0.353 0.000 0.901 127 Q HN 0.605 nan 8.270 nan 0.000 0.422 128 A N 0.060 122.839 122.820 -0.067 0.000 1.940 128 A HA -0.202 4.119 4.320 0.001 0.000 0.219 128 A C 2.258 179.842 177.584 0.001 0.000 1.176 128 A CA 1.912 53.942 52.037 -0.012 0.000 0.631 128 A CB -0.716 18.268 19.000 -0.027 0.000 0.814 128 A HN 0.469 nan 8.150 nan 0.000 0.446 129 S N -1.673 114.014 115.700 -0.022 0.000 2.368 129 S HA -0.118 4.352 4.470 0.001 0.000 0.224 129 S C 1.784 176.337 174.600 -0.079 0.000 1.029 129 S CA 1.337 59.498 58.200 -0.065 0.000 0.988 129 S CB -0.537 62.601 63.200 -0.103 0.000 0.838 129 S HN 0.659 nan 8.310 nan 0.000 0.462 130 Y N 2.157 122.470 120.300 0.021 0.000 2.352 130 Y HA -0.079 4.471 4.550 0.001 0.000 0.292 130 Y C 2.710 178.670 175.900 0.100 0.000 1.136 130 Y CA 0.885 59.047 58.100 0.103 0.000 1.227 130 Y CB -0.150 38.458 38.460 0.246 0.000 0.991 130 Y HN 0.181 nan 8.280 nan 0.000 0.545 131 Q N 0.465 120.381 119.800 0.192 0.000 2.084 131 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 131 Q C 2.021 178.069 176.000 0.081 0.000 0.978 131 Q CA 1.384 57.269 55.803 0.137 0.000 0.844 131 Q CB -0.303 28.495 28.738 0.100 0.000 0.898 131 Q HN 0.488 nan 8.270 nan 0.000 0.426 132 K N -0.035 120.385 120.400 0.034 0.000 2.057 132 K HA -0.087 4.233 4.320 0.001 0.000 0.207 132 K C 2.220 178.817 176.600 -0.006 0.000 1.049 132 K CA 1.232 57.521 56.287 0.003 0.000 0.931 132 K CB -0.105 32.378 32.500 -0.029 0.000 0.714 132 K HN -0.018 nan 8.250 nan 0.000 0.440 133 V N 1.417 121.311 119.914 -0.033 0.000 2.261 133 V HA -0.239 3.882 4.120 0.001 0.000 0.246 133 V C 2.390 178.518 176.094 0.055 0.000 1.047 133 V CA 2.060 64.335 62.300 -0.041 0.000 1.015 133 V CB -0.592 31.140 31.823 -0.153 0.000 0.642 133 V HN 0.265 nan 8.190 nan 0.000 0.446 134 V N -0.941 119.058 119.914 0.142 0.000 2.667 134 V HA -0.047 4.074 4.120 0.001 0.000 0.252 134 V C 2.433 178.594 176.094 0.112 0.000 1.065 134 V CA 1.667 64.091 62.300 0.207 0.000 1.083 134 V CB -1.228 30.753 31.823 0.263 0.000 0.692 134 V HN 0.379 nan 8.190 nan 0.000 0.468 135 A N 1.520 124.387 122.820 0.079 0.000 1.902 135 A HA 0.070 4.390 4.320 0.001 0.000 0.217 135 A C 2.385 179.982 177.584 0.021 0.000 1.181 135 A CA 1.914 53.984 52.037 0.055 0.000 0.623 135 A CB -1.455 17.575 19.000 0.049 0.000 0.818 135 A HN 0.682 nan 8.150 nan 0.000 0.443 136 G N -0.626 108.173 108.800 -0.002 0.000 2.402 136 G HA2 -0.076 3.885 3.960 0.001 0.000 0.216 136 G HA3 -0.076 3.885 3.960 0.001 0.000 0.216 136 G C 1.502 176.335 174.900 -0.111 0.000 1.162 136 G CA 1.200 46.283 45.100 -0.029 0.000 0.777 136 G HN 0.305 nan 8.290 nan 0.000 0.539 137 V N 1.603 121.400 119.914 -0.195 0.000 2.295 137 V HA -0.127 3.994 4.120 0.001 0.000 0.246 137 V C 3.344 179.129 176.094 -0.515 0.000 1.049 137 V CA 2.023 63.990 62.300 -0.555 0.000 1.024 137 V CB -0.931 30.499 31.823 -0.654 0.000 0.648 137 V HN 0.466 nan 8.190 nan 0.000 0.447 138 A N 0.483 123.174 122.820 -0.217 0.000 1.883 138 A HA -0.331 3.989 4.320 0.001 0.000 0.217 138 A C 2.068 179.671 177.584 0.032 0.000 1.186 138 A CA 2.562 54.572 52.037 -0.045 0.000 0.624 138 A CB -0.947 18.124 19.000 0.118 0.000 0.822 138 A HN 0.644 nan 8.150 nan 0.000 0.444 139 N N -0.112 118.613 118.700 0.041 0.000 2.166 139 N HA -0.055 4.686 4.740 0.001 0.000 0.186 139 N C 1.701 177.278 175.510 0.111 0.000 1.019 139 N CA 1.829 54.967 53.050 0.148 0.000 0.856 139 N CB -0.323 38.248 38.487 0.139 0.000 0.993 139 N HN 0.364 nan 8.380 nan 0.000 0.426 140 A N 0.454 123.254 122.820 -0.035 0.000 1.898 140 A HA -0.032 4.289 4.320 0.001 0.000 0.216 140 A C 2.242 179.764 177.584 -0.104 0.000 1.181 140 A CA 0.807 52.819 52.037 -0.041 0.000 0.620 140 A CB -0.774 18.198 19.000 -0.046 0.000 0.819 140 A HN 0.389 nan 8.150 nan 0.000 0.442 141 L N -0.979 120.050 121.223 -0.323 0.000 2.191 141 L HA -0.151 4.189 4.340 0.001 0.000 0.212 141 L C 2.577 179.329 176.870 -0.197 0.000 1.103 141 L CA 1.074 55.628 54.840 -0.477 0.000 0.769 141 L CB -0.318 41.049 42.059 -1.154 0.000 0.908 141 L HN 0.470 nan 8.230 nan 0.000 0.438 142 A N -2.108 120.734 122.820 0.036 0.000 2.307 142 A HA -0.122 4.199 4.320 0.001 0.000 0.218 142 A C 1.692 179.046 177.584 -0.384 0.000 1.228 142 A CA 0.163 52.280 52.037 0.133 0.000 0.857 142 A CB -0.610 18.558 19.000 0.281 0.000 0.897 142 A HN 0.461 nan 8.150 nan 0.000 0.495 143 H N 0.994 119.844 119.070 -0.365 0.000 2.353 143 H HA -0.101 4.456 4.556 0.001 0.000 0.298 143 H C 1.705 176.866 175.328 -0.278 0.000 1.103 143 H CA 2.147 57.982 56.048 -0.356 0.000 1.293 143 H CB 0.149 29.856 29.762 -0.092 0.000 1.372 143 H HN 0.257 nan 8.280 nan 0.000 0.501 144 K N -0.086 120.160 120.400 -0.257 0.000 2.442 144 K HA -0.155 4.166 4.320 0.001 0.000 0.198 144 K C 1.253 177.679 176.600 -0.291 0.000 1.044 144 K CA 1.038 57.162 56.287 -0.272 0.000 0.948 144 K CB -0.125 32.225 32.500 -0.250 0.000 0.762 144 K HN 0.581 nan 8.250 nan 0.000 0.472 145 Y N -0.419 119.770 120.300 -0.186 0.000 2.523 145 Y HA -0.015 4.535 4.550 0.001 0.000 0.279 145 Y C 1.129 177.017 175.900 -0.020 0.000 1.139 145 Y CA -0.415 57.630 58.100 -0.092 0.000 1.296 145 Y CB 0.236 38.663 38.460 -0.055 0.000 1.045 145 Y HN 0.044 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.061 119.070 -0.015 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 146 H CB 0.000 29.679 29.762 -0.139 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496