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 2nwq_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSTLFITGAT SGFGEACARR FAEAGWSLVL TGRREERLQA LAGELSAKTR DATA SEQUENCE VLPLTLDVRD RAAXSAAVDN LPEEFATLRG LINNAGLALG TDPAQSCDLD DATA SEQUENCE DWDTXVDTNI KGLLYSTRLL LPRLIAHGAG ASIVNLGSVA GKWPYPGSHV DATA SEQUENCE YGGTKAFVEQ FSLNLRCDLQ GTGVRVTNLE PGLCEXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXGAHPI QPEDIAETIF WIXNQPAHLN INSLEIXPVS QSWAGFAIHR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.517 174.600 -0.138 0.000 1.055 2 S CA 0.000 58.158 58.200 -0.071 0.000 1.107 2 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 3 S N 2.310 117.824 115.700 -0.310 0.000 2.642 3 S HA 0.580 5.050 4.470 -0.000 0.000 0.309 3 S C 0.070 174.512 174.600 -0.264 0.000 1.125 3 S CA -0.447 57.326 58.200 -0.711 0.000 1.055 3 S CB -0.221 62.155 63.200 -1.374 0.000 1.157 3 S HN 0.891 nan 8.310 nan 0.000 0.513 4 T N 1.199 115.724 114.554 -0.048 0.000 2.823 4 T HA 0.739 5.089 4.350 -0.000 0.000 0.279 4 T C -0.680 174.261 174.700 0.401 0.000 0.998 4 T CA -0.894 61.381 62.100 0.291 0.000 0.994 4 T CB 1.400 70.474 68.868 0.344 0.000 0.960 4 T HN 0.285 nan 8.240 nan 0.000 0.448 5 L N 2.706 124.191 121.223 0.436 0.000 2.410 5 L HA 0.752 5.092 4.340 -0.000 0.000 0.270 5 L C -1.769 175.177 176.870 0.126 0.000 0.983 5 L CA -1.153 53.847 54.840 0.266 0.000 0.822 5 L CB 1.819 43.939 42.059 0.102 0.000 1.285 5 L HN 0.825 nan 8.230 nan 0.000 0.409 6 F N 5.856 125.780 119.950 -0.042 0.000 2.415 6 F HA 0.699 5.226 4.527 0.000 0.000 0.348 6 F C -0.558 175.191 175.800 -0.085 0.000 1.119 6 F CA -0.431 57.515 58.000 -0.089 0.000 1.069 6 F CB 0.985 39.938 39.000 -0.079 0.000 1.124 6 F HN 0.351 nan 8.300 nan 0.000 0.472 7 I N 5.372 125.884 120.570 -0.098 0.000 2.439 7 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 7 I C -0.306 175.807 176.117 -0.006 0.000 1.021 7 I CA -0.748 60.545 61.300 -0.012 0.000 1.091 7 I CB 1.993 39.950 38.000 -0.072 0.000 1.242 7 I HN 0.551 nan 8.210 nan 0.000 0.439 8 T N 1.629 116.264 114.554 0.136 0.000 2.897 8 T HA 0.476 4.826 4.350 -0.000 0.000 0.294 8 T C 0.950 175.684 174.700 0.056 0.000 1.004 8 T CA 0.110 62.283 62.100 0.122 0.000 1.106 8 T CB 1.441 70.412 68.868 0.173 0.000 0.949 8 T HN 1.081 nan 8.240 nan 0.000 0.520 9 G N 1.620 110.438 108.800 0.031 0.000 2.350 9 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.298 9 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.298 9 G C 0.769 175.672 174.900 0.004 0.000 1.037 9 G CA -0.056 45.052 45.100 0.015 0.000 1.074 9 G HN 1.560 nan 8.290 nan 0.000 0.511 10 A N -0.306 122.505 122.820 -0.014 0.000 2.235 10 A HA 0.408 4.728 4.320 -0.000 0.000 0.208 10 A C 2.198 179.778 177.584 -0.007 0.000 1.172 10 A CA 2.103 54.132 52.037 -0.014 0.000 0.786 10 A CB -0.103 18.870 19.000 -0.044 0.000 0.804 10 A HN 1.598 nan 8.150 nan 0.000 0.479 11 T N -4.532 110.015 114.554 -0.012 0.000 3.084 11 T HA 0.358 4.708 4.350 -0.000 0.000 0.270 11 T C 0.310 174.996 174.700 -0.022 0.000 1.008 11 T CA 0.126 62.218 62.100 -0.013 0.000 0.900 11 T CB 0.142 69.001 68.868 -0.015 0.000 1.084 11 T HN 0.041 nan 8.240 nan 0.000 0.538 12 S N 0.707 116.391 115.700 -0.026 0.000 2.482 12 S HA 0.694 5.164 4.470 -0.000 0.000 0.303 12 S C 1.079 175.625 174.600 -0.091 0.000 1.091 12 S CA 0.010 58.178 58.200 -0.052 0.000 1.057 12 S CB 1.185 64.362 63.200 -0.037 0.000 1.031 12 S HN 0.843 nan 8.310 nan 0.000 0.485 13 G N 2.773 111.466 108.800 -0.180 0.000 2.629 13 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.313 13 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.313 13 G C 0.306 175.011 174.900 -0.327 0.000 1.217 13 G CA 0.975 45.827 45.100 -0.412 0.000 0.994 13 G HN 0.640 nan 8.290 nan 0.000 0.549 14 F N 3.034 123.007 119.950 0.037 0.000 2.797 14 F HA 0.346 4.873 4.527 -0.000 0.000 0.302 14 F C 2.602 178.427 175.800 0.040 0.000 1.130 14 F CA 0.740 58.764 58.000 0.041 0.000 1.387 14 F CB -0.555 38.477 39.000 0.053 0.000 1.107 14 F HN 0.529 nan 8.300 nan 0.000 0.577 15 G N 0.136 109.022 108.800 0.144 0.000 2.421 15 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 15 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 15 G C 1.633 176.578 174.900 0.074 0.000 1.171 15 G CA 0.871 46.027 45.100 0.094 0.000 0.775 15 G HN 0.421 nan 8.290 nan 0.000 0.543 16 E N 0.519 120.753 120.200 0.057 0.000 2.072 16 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 16 E C 2.769 179.409 176.600 0.066 0.000 0.985 16 E CA 0.913 57.341 56.400 0.046 0.000 0.801 16 E CB -0.252 29.464 29.700 0.027 0.000 0.750 16 E HN 0.313 nan 8.360 nan 0.000 0.452 17 A N 0.538 123.412 122.820 0.091 0.000 1.940 17 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 17 A C 2.434 180.084 177.584 0.109 0.000 1.176 17 A CA 1.488 53.580 52.037 0.093 0.000 0.631 17 A CB -0.886 18.187 19.000 0.121 0.000 0.814 17 A HN 0.526 nan 8.150 nan 0.000 0.446 18 C N -1.312 118.078 119.300 0.150 0.000 2.457 18 C HA 0.164 4.624 4.460 -0.000 0.000 0.278 18 C C 3.300 178.431 174.990 0.234 0.000 1.309 18 C CA 0.529 59.681 59.018 0.223 0.000 1.735 18 C CB -1.238 26.612 27.740 0.183 0.000 1.992 18 C HN 0.713 nan 8.230 nan 0.000 0.493 19 A N 0.935 123.828 122.820 0.123 0.000 1.877 19 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 19 A C 2.228 179.877 177.584 0.107 0.000 1.186 19 A CA 1.368 53.463 52.037 0.097 0.000 0.620 19 A CB -0.503 18.524 19.000 0.045 0.000 0.822 19 A HN 0.651 nan 8.150 nan 0.000 0.443 20 R N -1.142 119.401 120.500 0.073 0.000 2.083 20 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 20 R C 2.473 178.775 176.300 0.004 0.000 1.137 20 R CA 1.641 57.763 56.100 0.037 0.000 0.951 20 R CB -0.348 29.962 30.300 0.017 0.000 0.851 20 R HN 0.425 nan 8.270 nan 0.000 0.434 21 R N 0.758 121.248 120.500 -0.017 0.000 2.080 21 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 21 R C 1.855 177.992 176.300 -0.272 0.000 1.137 21 R CA 1.758 57.743 56.100 -0.192 0.000 0.943 21 R CB -0.731 29.429 30.300 -0.233 0.000 0.846 21 R HN 0.150 nan 8.270 nan 0.000 0.431 22 F N 0.055 119.927 119.950 -0.129 0.000 2.407 22 F HA 0.117 4.643 4.527 -0.000 0.000 0.299 22 F C 2.250 178.053 175.800 0.006 0.000 1.097 22 F CA 0.898 58.809 58.000 -0.149 0.000 1.422 22 F CB -0.432 38.394 39.000 -0.290 0.000 1.067 22 F HN 0.184 nan 8.300 nan 0.000 0.539 23 A N 0.507 123.426 122.820 0.166 0.000 1.898 23 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 23 A C 2.180 179.824 177.584 0.100 0.000 1.181 23 A CA 1.746 53.869 52.037 0.143 0.000 0.620 23 A CB -0.846 18.212 19.000 0.095 0.000 0.819 23 A HN 0.518 nan 8.150 nan 0.000 0.442 24 E N -0.067 120.144 120.200 0.019 0.000 2.268 24 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 24 E C 1.616 178.224 176.600 0.014 0.000 0.995 24 E CA 0.931 57.324 56.400 -0.012 0.000 0.836 24 E CB -0.240 29.413 29.700 -0.079 0.000 0.763 24 E HN 0.456 nan 8.360 nan 0.000 0.491 25 A N 0.796 123.644 122.820 0.047 0.000 2.218 25 A HA 0.333 4.653 4.320 -0.000 0.000 0.209 25 A C 1.842 179.653 177.584 0.378 0.000 1.168 25 A CA 0.650 52.814 52.037 0.212 0.000 0.804 25 A CB -0.331 18.866 19.000 0.328 0.000 0.834 25 A HN 0.556 nan 8.150 nan 0.000 0.482 26 G N -2.378 106.620 108.800 0.330 0.000 2.137 26 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.237 26 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.237 26 G C -0.250 174.892 174.900 0.403 0.000 1.002 26 G CA 0.034 45.313 45.100 0.299 0.000 0.702 26 G HN 0.364 nan 8.290 nan 0.000 0.515 27 W N 1.403 122.832 121.300 0.215 0.000 2.190 27 W HA 0.607 5.267 4.660 -0.000 0.000 0.330 27 W C 0.935 177.565 176.519 0.185 0.000 1.299 27 W CA -0.333 57.145 57.345 0.222 0.000 1.215 27 W CB 0.544 30.194 29.460 0.317 0.000 1.147 27 W HN 0.155 nan 8.180 nan 0.000 0.563 28 S N 3.170 119.093 115.700 0.370 0.000 2.531 28 S HA 0.340 4.810 4.470 -0.000 0.000 0.279 28 S C -0.423 174.423 174.600 0.410 0.000 1.305 28 S CA -0.575 57.827 58.200 0.338 0.000 1.058 28 S CB 0.252 63.612 63.200 0.268 0.000 0.899 28 S HN 0.120 nan 8.310 nan 0.000 0.493 29 L N 3.608 125.007 121.223 0.293 0.000 2.329 29 L HA 0.540 4.880 4.340 -0.000 0.000 0.279 29 L C -0.352 176.500 176.870 -0.029 0.000 1.014 29 L CA -0.502 54.419 54.840 0.136 0.000 0.814 29 L CB 1.572 43.682 42.059 0.084 0.000 1.257 29 L HN 0.396 nan 8.230 nan 0.000 0.424 30 V N 4.917 124.665 119.914 -0.277 0.000 2.384 30 V HA 0.514 4.634 4.120 -0.000 0.000 0.287 30 V C -0.120 175.628 176.094 -0.577 0.000 1.020 30 V CA -0.582 61.384 62.300 -0.556 0.000 0.850 30 V CB 1.639 32.902 31.823 -0.932 0.000 0.987 30 V HN 0.462 nan 8.190 nan 0.000 0.436 31 L N 4.968 125.940 121.223 -0.419 0.000 2.349 31 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 31 L C 0.300 177.003 176.870 -0.279 0.000 0.996 31 L CA -0.380 54.278 54.840 -0.303 0.000 0.825 31 L CB 2.235 44.203 42.059 -0.152 0.000 1.243 31 L HN 0.765 nan 8.230 nan 0.000 0.412 32 T N -0.364 114.043 114.554 -0.245 0.000 2.902 32 T HA 0.865 5.215 4.350 -0.000 0.000 0.283 32 T C -0.038 174.626 174.700 -0.059 0.000 1.009 32 T CA -0.623 61.399 62.100 -0.129 0.000 1.051 32 T CB 2.060 70.896 68.868 -0.053 0.000 0.999 32 T HN 0.793 nan 8.240 nan 0.000 0.474 33 G N 1.329 110.107 108.800 -0.035 0.000 2.702 33 G HA2 0.409 4.369 3.960 -0.000 0.000 0.296 33 G HA3 0.409 4.369 3.960 -0.000 0.000 0.296 33 G C 0.066 174.960 174.900 -0.009 0.000 1.463 33 G CA -0.926 44.162 45.100 -0.019 0.000 0.890 33 G HN 0.656 nan 8.290 nan 0.000 0.534 34 R N -0.281 120.219 120.500 -0.002 0.000 2.119 34 R HA 0.057 4.397 4.340 -0.000 0.000 0.222 34 R C 0.755 177.053 176.300 -0.002 0.000 1.088 34 R CA 0.555 56.656 56.100 0.002 0.000 0.984 34 R CB 0.101 30.405 30.300 0.006 0.000 0.884 34 R HN 0.342 nan 8.270 nan 0.000 0.447 35 R N 1.175 121.671 120.500 -0.005 0.000 2.205 35 R HA 0.032 4.372 4.340 -0.000 0.000 0.342 35 R C 0.516 176.811 176.300 -0.008 0.000 1.058 35 R CA -0.091 56.006 56.100 -0.006 0.000 0.904 35 R CB 1.031 31.327 30.300 -0.007 0.000 1.089 35 R HN 0.225 nan 8.270 nan 0.000 0.471 36 E N 2.376 122.573 120.200 -0.006 0.000 2.051 36 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 36 E C 0.731 177.327 176.600 -0.007 0.000 0.991 36 E CA 1.542 57.938 56.400 -0.007 0.000 0.799 36 E CB 0.385 30.083 29.700 -0.004 0.000 0.748 36 E HN 0.481 nan 8.360 nan 0.000 0.449 37 E N 0.268 120.465 120.200 -0.005 0.000 2.051 37 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 37 E C 2.038 178.635 176.600 -0.005 0.000 0.991 37 E CA 0.954 57.351 56.400 -0.004 0.000 0.799 37 E CB -0.125 29.574 29.700 -0.003 0.000 0.748 37 E HN 0.104 nan 8.360 nan 0.000 0.449 38 R N 0.071 120.567 120.500 -0.006 0.000 2.081 38 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 38 R C 2.262 178.557 176.300 -0.009 0.000 1.131 38 R CA 1.148 57.243 56.100 -0.007 0.000 0.960 38 R CB -0.337 29.957 30.300 -0.008 0.000 0.856 38 R HN 0.194 nan 8.270 nan 0.000 0.436 39 L N 1.154 122.369 121.223 -0.012 0.000 2.027 39 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 39 L C 2.064 178.926 176.870 -0.015 0.000 1.074 39 L CA 1.786 56.615 54.840 -0.018 0.000 0.745 39 L CB -0.291 41.753 42.059 -0.025 0.000 0.898 39 L HN 0.176 nan 8.230 nan 0.000 0.433 40 Q N -1.045 118.749 119.800 -0.010 0.000 2.230 40 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 40 Q C 2.184 178.184 176.000 -0.001 0.000 0.963 40 Q CA 1.091 56.890 55.803 -0.006 0.000 0.866 40 Q CB -0.180 28.556 28.738 -0.003 0.000 0.931 40 Q HN 0.696 nan 8.270 nan 0.000 0.452 41 A N 0.692 123.511 122.820 -0.001 0.000 1.873 41 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 41 A C 1.973 179.560 177.584 0.003 0.000 1.186 41 A CA 0.978 53.016 52.037 0.002 0.000 0.616 41 A CB -0.557 18.443 19.000 0.000 0.000 0.823 41 A HN 0.361 nan 8.150 nan 0.000 0.442 42 L N -0.041 121.182 121.223 0.001 0.000 2.046 42 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 42 L C 2.635 179.509 176.870 0.007 0.000 1.077 42 L CA 2.259 57.102 54.840 0.004 0.000 0.747 42 L CB -0.902 41.157 42.059 0.001 0.000 0.896 42 L HN 0.343 nan 8.230 nan 0.000 0.432 43 A N -0.457 122.365 122.820 0.002 0.000 1.883 43 A HA -0.092 4.227 4.320 -0.000 0.000 0.217 43 A C 2.357 179.950 177.584 0.016 0.000 1.186 43 A CA 1.699 53.740 52.037 0.007 0.000 0.624 43 A CB -1.652 17.346 19.000 -0.002 0.000 0.822 43 A HN 0.542 nan 8.150 nan 0.000 0.444 44 G N -0.466 108.341 108.800 0.013 0.000 2.459 44 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 44 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 44 G C 1.502 176.413 174.900 0.018 0.000 1.183 44 G CA 1.207 46.317 45.100 0.015 0.000 0.776 44 G HN 0.695 nan 8.290 nan 0.000 0.552 45 E N 0.103 120.312 120.200 0.016 0.000 2.058 45 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 45 E C 2.379 178.993 176.600 0.023 0.000 0.997 45 E CA 0.745 57.155 56.400 0.017 0.000 0.801 45 E CB -0.254 29.454 29.700 0.013 0.000 0.746 45 E HN 0.450 nan 8.360 nan 0.000 0.450 46 L N 0.533 121.773 121.223 0.028 0.000 2.552 46 L HA 0.004 4.344 4.340 -0.000 0.000 0.227 46 L C 2.434 179.333 176.870 0.047 0.000 1.146 46 L CA 0.081 54.945 54.840 0.039 0.000 0.858 46 L CB -0.073 42.012 42.059 0.044 0.000 0.969 46 L HN 0.118 nan 8.230 nan 0.000 0.451 47 S N 0.152 115.877 115.700 0.041 0.000 2.442 47 S HA -0.097 4.373 4.470 -0.000 0.000 0.236 47 S C 2.101 176.727 174.600 0.043 0.000 1.007 47 S CA 1.099 59.326 58.200 0.045 0.000 0.965 47 S CB 0.054 63.276 63.200 0.036 0.000 0.773 47 S HN 0.516 nan 8.310 nan 0.000 0.504 48 A N 0.648 123.490 122.820 0.036 0.000 2.066 48 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 48 A C 2.021 179.628 177.584 0.038 0.000 1.157 48 A CA 1.010 53.067 52.037 0.033 0.000 0.670 48 A CB -0.104 18.911 19.000 0.025 0.000 0.804 48 A HN 0.455 nan 8.150 nan 0.000 0.453 49 K N -2.100 118.328 120.400 0.047 0.000 2.276 49 K HA 0.146 4.466 4.320 -0.000 0.000 0.198 49 K C 0.295 176.940 176.600 0.075 0.000 1.052 49 K CA 0.905 57.225 56.287 0.055 0.000 0.984 49 K CB 0.413 32.945 32.500 0.053 0.000 0.836 49 K HN 0.326 nan 8.250 nan 0.000 0.490 50 T N -0.554 114.050 114.554 0.084 0.000 2.769 50 T HA 0.275 4.625 4.350 -0.000 0.000 0.306 50 T C -1.696 173.066 174.700 0.103 0.000 1.400 50 T CA -0.784 61.381 62.100 0.109 0.000 1.007 50 T CB 1.291 70.252 68.868 0.156 0.000 1.392 50 T HN -0.059 nan 8.240 nan 0.000 0.500 51 R N 1.388 121.958 120.500 0.117 0.000 2.389 51 R HA 0.583 4.923 4.340 -0.000 0.000 0.295 51 R C -1.016 175.376 176.300 0.153 0.000 1.075 51 R CA -0.295 55.877 56.100 0.120 0.000 1.005 51 R CB 0.693 31.058 30.300 0.110 0.000 0.987 51 R HN 0.340 nan 8.270 nan 0.000 0.452 52 V N 5.137 125.126 119.914 0.124 0.000 2.577 52 V HA 0.278 4.398 4.120 -0.000 0.000 0.303 52 V C -1.053 175.088 176.094 0.078 0.000 1.042 52 V CA -0.914 61.444 62.300 0.097 0.000 0.872 52 V CB 1.801 33.658 31.823 0.057 0.000 0.998 52 V HN 0.487 nan 8.190 nan 0.000 0.423 53 L N 8.269 129.516 121.223 0.040 0.000 2.324 53 L HA 0.716 5.055 4.340 -0.000 0.000 0.274 53 L C -2.556 174.256 176.870 -0.097 0.000 1.012 53 L CA -1.744 53.090 54.840 -0.010 0.000 0.859 53 L CB 1.685 43.744 42.059 0.001 0.000 1.224 53 L HN 0.414 nan 8.230 nan 0.000 0.429 54 P HA 0.308 nan 4.420 nan 0.000 0.292 54 P C -1.296 175.955 177.300 -0.082 0.000 1.287 54 P CA -0.191 62.859 63.100 -0.084 0.000 0.800 54 P CB 1.290 32.963 31.700 -0.045 0.000 0.945 55 L N 2.481 123.637 121.223 -0.112 0.000 2.343 55 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 55 L C 0.754 177.593 176.870 -0.051 0.000 0.996 55 L CA -0.559 54.236 54.840 -0.077 0.000 0.831 55 L CB 2.083 44.085 42.059 -0.095 0.000 1.232 55 L HN 0.294 nan 8.230 nan 0.000 0.413 56 T N 5.638 120.177 114.554 -0.025 0.000 2.739 56 T HA 0.620 4.970 4.350 -0.000 0.000 0.298 56 T C -0.613 174.087 174.700 0.001 0.000 0.929 56 T CA -0.290 61.802 62.100 -0.013 0.000 1.014 56 T CB -0.340 68.522 68.868 -0.009 0.000 0.914 56 T HN 0.407 nan 8.240 nan 0.000 0.509 57 L N 2.200 123.428 121.223 0.008 0.000 2.622 57 L HA 0.747 5.087 4.340 -0.000 0.000 0.258 57 L C -1.281 175.608 176.870 0.032 0.000 0.996 57 L CA -1.043 53.812 54.840 0.024 0.000 0.858 57 L CB 1.507 43.590 42.059 0.040 0.000 1.449 57 L HN 0.240 nan 8.230 nan 0.000 0.411 58 D N 0.681 121.104 120.400 0.038 0.000 2.274 58 D HA 0.339 4.979 4.640 -0.000 0.000 0.239 58 D C 1.192 177.535 176.300 0.071 0.000 1.104 58 D CA -0.032 53.995 54.000 0.045 0.000 0.840 58 D CB 2.255 43.078 40.800 0.037 0.000 1.100 58 D HN 0.704 nan 8.370 nan 0.000 0.477 59 V N 3.299 123.261 119.914 0.079 0.000 2.568 59 V HA -0.193 3.927 4.120 -0.000 0.000 0.253 59 V C 1.939 178.133 176.094 0.167 0.000 1.072 59 V CA 1.183 63.551 62.300 0.113 0.000 1.084 59 V CB -0.656 31.214 31.823 0.079 0.000 0.676 59 V HN 0.457 nan 8.190 nan 0.000 0.469 60 R N 0.784 121.356 120.500 0.121 0.000 2.189 60 R HA -0.004 4.336 4.340 -0.000 0.000 0.223 60 R C 0.860 177.299 176.300 0.231 0.000 1.092 60 R CA 1.053 57.250 56.100 0.161 0.000 0.989 60 R CB -0.347 30.000 30.300 0.078 0.000 0.876 60 R HN 0.517 nan 8.270 nan 0.000 0.457 61 D N 1.065 121.546 120.400 0.135 0.000 2.453 61 D HA 0.021 4.661 4.640 -0.000 0.000 0.223 61 D C 0.824 177.105 176.300 -0.032 0.000 1.183 61 D CA -0.047 53.982 54.000 0.049 0.000 0.933 61 D CB 0.543 41.360 40.800 0.028 0.000 1.038 61 D HN -0.010 nan 8.370 nan 0.000 0.513 62 R N 2.957 123.329 120.500 -0.212 0.000 2.091 62 R HA -0.204 4.135 4.340 -0.000 0.000 0.238 62 R C 1.723 177.845 176.300 -0.296 0.000 1.136 62 R CA 1.763 57.508 56.100 -0.591 0.000 0.959 62 R CB 0.066 29.809 30.300 -0.928 0.000 0.856 62 R HN 0.436 nan 8.270 nan 0.000 0.437 63 A N 0.978 123.691 122.820 -0.177 0.000 1.873 63 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 63 A C 1.381 178.926 177.584 -0.065 0.000 1.186 63 A CA 1.114 53.087 52.037 -0.106 0.000 0.616 63 A CB -0.737 18.220 19.000 -0.072 0.000 0.823 63 A HN 0.550 nan 8.150 nan 0.000 0.442 67 A N 1.864 124.676 122.820 -0.013 0.000 1.898 67 A HA 0.454 4.774 4.320 -0.000 0.000 0.216 67 A C 2.287 179.884 177.584 0.022 0.000 1.181 67 A CA 1.990 54.028 52.037 0.002 0.000 0.620 67 A CB -1.192 17.807 19.000 -0.001 0.000 0.819 67 A HN 1.013 nan 8.150 nan 0.000 0.442 68 A N -0.504 122.336 122.820 0.034 0.000 1.902 68 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 68 A C 2.221 179.852 177.584 0.078 0.000 1.181 68 A CA 1.848 53.919 52.037 0.058 0.000 0.623 68 A CB -0.904 18.143 19.000 0.078 0.000 0.818 68 A HN 0.382 nan 8.150 nan 0.000 0.443 69 V N 0.499 120.455 119.914 0.070 0.000 2.358 69 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 69 V C 2.071 178.197 176.094 0.054 0.000 1.047 69 V CA 2.223 64.559 62.300 0.061 0.000 1.035 69 V CB -0.824 30.997 31.823 -0.003 0.000 0.658 69 V HN 0.466 nan 8.190 nan 0.000 0.452 70 D N 0.289 120.711 120.400 0.036 0.000 2.218 70 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 70 D C 1.699 178.028 176.300 0.048 0.000 0.976 70 D CA 0.953 54.974 54.000 0.035 0.000 0.853 70 D CB -0.290 40.522 40.800 0.020 0.000 0.939 70 D HN 0.390 nan 8.370 nan 0.000 0.481 71 N N 0.139 118.872 118.700 0.054 0.000 2.268 71 N HA 0.061 4.801 4.740 -0.000 0.000 0.204 71 N C 0.064 175.627 175.510 0.087 0.000 1.124 71 N CA -0.057 53.029 53.050 0.060 0.000 0.838 71 N CB 0.743 39.258 38.487 0.047 0.000 0.994 71 N HN 0.232 nan 8.380 nan 0.000 0.489 72 L N 2.210 123.500 121.223 0.111 0.000 2.490 72 L HA 0.139 4.479 4.340 -0.000 0.000 0.274 72 L C -1.752 175.243 176.870 0.208 0.000 1.201 72 L CA -1.242 53.702 54.840 0.172 0.000 0.869 72 L CB -0.093 42.087 42.059 0.202 0.000 1.123 72 L HN -0.160 nan 8.230 nan 0.000 0.484 73 P HA 0.009 nan 4.420 nan 0.000 0.270 73 P C 0.406 177.804 177.300 0.164 0.000 1.223 73 P CA -0.353 62.867 63.100 0.200 0.000 0.785 73 P CB 0.487 32.316 31.700 0.215 0.000 0.923 74 E N 1.197 121.436 120.200 0.066 0.000 2.284 74 E HA -0.267 4.083 4.350 -0.000 0.000 0.200 74 E C 1.554 178.119 176.600 -0.059 0.000 1.008 74 E CA 1.279 57.691 56.400 0.020 0.000 0.829 74 E CB -0.141 29.560 29.700 0.002 0.000 0.744 74 E HN 0.673 nan 8.360 nan 0.000 0.491 75 E N -0.088 119.997 120.200 -0.193 0.000 2.209 75 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 75 E C 0.729 177.001 176.600 -0.546 0.000 0.993 75 E CA 0.861 56.979 56.400 -0.470 0.000 0.819 75 E CB -0.101 29.130 29.700 -0.782 0.000 0.745 75 E HN 0.226 nan 8.360 nan 0.000 0.477 76 F N -0.619 119.368 119.950 0.062 0.000 2.684 76 F HA 0.425 4.952 4.527 -0.000 0.000 0.298 76 F C 1.590 177.431 175.800 0.069 0.000 1.120 76 F CA -0.062 57.985 58.000 0.079 0.000 1.332 76 F CB 0.517 39.583 39.000 0.109 0.000 0.986 76 F HN 0.052 nan 8.300 nan 0.000 0.524 77 A N -0.122 122.776 122.820 0.131 0.000 2.019 77 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 77 A C 1.376 179.022 177.584 0.104 0.000 1.164 77 A CA 1.648 53.745 52.037 0.099 0.000 0.644 77 A CB -0.770 18.260 19.000 0.050 0.000 0.805 77 A HN 0.303 nan 8.150 nan 0.000 0.449 78 T N -3.029 111.596 114.554 0.119 0.000 2.863 78 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 78 T C -0.985 173.830 174.700 0.191 0.000 1.009 78 T CA -0.726 61.465 62.100 0.152 0.000 0.989 78 T CB 1.626 70.587 68.868 0.156 0.000 1.004 78 T HN 0.175 nan 8.240 nan 0.000 0.455 79 L N 2.797 124.118 121.223 0.163 0.000 2.319 79 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 79 L C 1.263 178.072 176.870 -0.101 0.000 1.005 79 L CA -0.725 54.183 54.840 0.113 0.000 0.828 79 L CB 1.518 43.648 42.059 0.118 0.000 1.227 79 L HN 0.874 nan 8.230 nan 0.000 0.415 80 R N 2.971 123.322 120.500 -0.250 0.000 2.073 80 R HA 0.215 4.555 4.340 -0.000 0.000 0.229 80 R C 0.337 176.555 176.300 -0.136 0.000 1.120 80 R CA 0.959 56.697 56.100 -0.603 0.000 0.967 80 R CB 0.163 30.083 30.300 -0.632 0.000 0.862 80 R HN 0.792 nan 8.270 nan 0.000 0.436 81 G N 0.311 109.174 108.800 0.104 0.000 2.638 81 G HA2 0.504 4.463 3.960 -0.000 0.000 0.302 81 G HA3 0.504 4.463 3.960 -0.000 0.000 0.302 81 G C -2.163 172.789 174.900 0.085 0.000 1.365 81 G CA -0.597 44.587 45.100 0.141 0.000 0.987 81 G HN 0.097 nan 8.290 nan 0.000 0.495 82 L N 2.150 123.398 121.223 0.042 0.000 2.406 82 L HA 0.676 5.016 4.340 -0.000 0.000 0.272 82 L C -0.999 175.890 176.870 0.032 0.000 0.980 82 L CA -0.830 54.044 54.840 0.057 0.000 0.831 82 L CB 1.516 43.590 42.059 0.025 0.000 1.253 82 L HN 0.456 nan 8.230 nan 0.000 0.406 83 I N 5.181 125.774 120.570 0.038 0.000 2.330 83 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 83 I C -0.171 175.999 176.117 0.087 0.000 1.025 83 I CA -0.419 60.902 61.300 0.036 0.000 1.197 83 I CB 0.840 38.832 38.000 -0.013 0.000 1.358 83 I HN 0.538 nan 8.210 nan 0.000 0.467 84 N N 6.622 125.373 118.700 0.085 0.000 2.555 84 N HA 0.053 4.793 4.740 -0.000 0.000 0.244 84 N C 0.461 176.027 175.510 0.095 0.000 1.114 84 N CA 0.120 53.223 53.050 0.088 0.000 0.963 84 N CB 0.693 39.224 38.487 0.074 0.000 1.276 84 N HN 0.648 nan 8.380 nan 0.000 0.510 85 N N 1.112 119.872 118.700 0.100 0.000 2.332 85 N HA 0.008 4.748 4.740 -0.000 0.000 0.190 85 N C 0.024 175.586 175.510 0.086 0.000 1.117 85 N CA -0.171 52.950 53.050 0.118 0.000 0.883 85 N CB 0.559 39.124 38.487 0.130 0.000 1.089 85 N HN 0.309 nan 8.380 nan 0.000 0.480 86 A N 0.609 123.468 122.820 0.064 0.000 2.520 86 A HA 0.521 4.841 4.320 -0.000 0.000 0.245 86 A C 0.563 178.169 177.584 0.037 0.000 1.072 86 A CA 0.764 52.827 52.037 0.042 0.000 0.761 86 A CB -0.218 18.806 19.000 0.041 0.000 1.004 86 A HN 0.464 nan 8.150 nan 0.000 0.499 87 G N 0.362 109.185 108.800 0.038 0.000 2.358 87 G HA2 0.595 4.555 3.960 -0.000 0.000 0.301 87 G HA3 0.595 4.555 3.960 -0.000 0.000 0.301 87 G C -1.167 173.782 174.900 0.082 0.000 1.539 87 G CA -0.200 44.936 45.100 0.060 0.000 0.893 87 G HN 1.990 nan 8.290 nan 0.000 0.636 88 L N -1.878 119.424 121.223 0.131 0.000 2.671 88 L HA 0.992 5.332 4.340 -0.000 0.000 0.259 88 L C -0.444 176.519 176.870 0.154 0.000 1.021 88 L CA -1.212 53.687 54.840 0.099 0.000 0.871 88 L CB 1.524 43.608 42.059 0.040 0.000 1.472 88 L HN 1.659 nan 8.230 nan 0.000 0.410 89 A N 1.411 124.207 122.820 -0.039 0.000 2.337 89 A HA 0.847 5.167 4.320 -0.000 0.000 0.331 89 A C -0.409 177.159 177.584 -0.026 0.000 1.137 89 A CA -0.572 51.394 52.037 -0.118 0.000 0.807 89 A CB 1.631 20.299 19.000 -0.554 0.000 1.250 89 A HN 0.809 nan 8.150 nan 0.000 0.468 90 L N 1.741 122.995 121.223 0.052 0.000 3.255 90 L HA 0.538 4.878 4.340 -0.000 0.000 0.293 90 L C 0.589 177.523 176.870 0.107 0.000 1.302 90 L CA 0.507 55.395 54.840 0.081 0.000 0.977 90 L CB 0.323 42.452 42.059 0.115 0.000 1.390 90 L HN 1.196 nan 8.230 nan 0.000 0.588 91 G N -0.396 108.447 108.800 0.071 0.000 2.357 91 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.643 91 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.643 91 G C -0.077 174.876 174.900 0.089 0.000 1.358 91 G CA -0.148 45.006 45.100 0.089 0.000 0.986 91 G HN -0.014 nan 8.290 nan 0.000 0.620 92 T N -1.837 112.770 114.554 0.089 0.000 3.296 92 T HA 0.383 4.733 4.350 -0.000 0.000 0.285 92 T C 0.114 174.910 174.700 0.161 0.000 1.014 92 T CA 0.469 62.621 62.100 0.087 0.000 0.920 92 T CB 0.485 69.399 68.868 0.078 0.000 1.143 92 T HN 0.696 nan 8.240 nan 0.000 0.522 93 D N 3.336 123.861 120.400 0.208 0.000 2.455 93 D HA 0.128 4.768 4.640 -0.000 0.000 0.241 93 D C -2.286 174.184 176.300 0.284 0.000 1.138 93 D CA -1.245 52.870 54.000 0.191 0.000 0.877 93 D CB 1.198 42.082 40.800 0.139 0.000 1.187 93 D HN 0.136 nan 8.370 nan 0.000 0.451 94 P HA 0.050 nan 4.420 nan 0.000 0.267 94 P C 0.055 177.457 177.300 0.171 0.000 1.200 94 P CA -0.146 63.075 63.100 0.202 0.000 0.772 94 P CB 0.580 32.349 31.700 0.115 0.000 0.855 95 A N 3.520 126.466 122.820 0.210 0.000 1.892 95 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 95 A C 1.905 179.509 177.584 0.033 0.000 1.188 95 A CA 1.809 53.939 52.037 0.156 0.000 0.631 95 A CB -1.346 17.811 19.000 0.261 0.000 0.822 95 A HN 0.698 nan 8.150 nan 0.000 0.447 96 Q N 0.393 120.212 119.800 0.032 0.000 2.443 96 Q HA -0.130 4.210 4.340 -0.000 0.000 0.213 96 Q C 1.227 177.176 176.000 -0.084 0.000 0.982 96 Q CA 1.842 57.630 55.803 -0.025 0.000 0.894 96 Q CB -0.716 28.022 28.738 0.000 0.000 0.947 96 Q HN 0.743 nan 8.270 nan 0.000 0.480 97 S N -1.715 113.931 115.700 -0.089 0.000 2.819 97 S HA 0.282 4.752 4.470 -0.000 0.000 0.249 97 S C 0.471 174.976 174.600 -0.158 0.000 1.030 97 S CA -0.681 57.458 58.200 -0.101 0.000 1.052 97 S CB -0.251 62.924 63.200 -0.041 0.000 1.017 97 S HN 0.275 nan 8.310 nan 0.000 0.576 98 C N 2.703 121.838 119.300 -0.275 0.000 2.656 98 C HA 0.480 4.940 4.460 -0.000 0.000 0.391 98 C C 0.664 175.346 174.990 -0.513 0.000 1.300 98 C CA -0.247 58.531 59.018 -0.400 0.000 2.302 98 C CB 0.112 27.477 27.740 -0.624 0.000 2.655 98 C HN 0.552 nan 8.230 nan 0.000 0.656 99 D N 0.933 121.094 120.400 -0.398 0.000 2.295 99 D HA 0.191 4.831 4.640 -0.000 0.000 0.248 99 D C 0.788 176.838 176.300 -0.417 0.000 1.154 99 D CA -0.073 53.741 54.000 -0.310 0.000 0.857 99 D CB 0.637 41.349 40.800 -0.147 0.000 1.117 99 D HN 0.462 nan 8.370 nan 0.000 0.468 100 L N 2.876 123.879 121.223 -0.368 0.000 2.275 100 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 100 L C 1.433 178.269 176.870 -0.056 0.000 1.119 100 L CA 0.559 55.245 54.840 -0.256 0.000 0.790 100 L CB -0.078 41.876 42.059 -0.176 0.000 0.919 100 L HN 0.399 nan 8.230 nan 0.000 0.443 101 D N 0.249 120.615 120.400 -0.057 0.000 2.092 101 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 101 D C 1.775 178.105 176.300 0.050 0.000 0.994 101 D CA 1.286 55.285 54.000 -0.001 0.000 0.828 101 D CB -0.168 40.624 40.800 -0.014 0.000 0.963 101 D HN 0.241 nan 8.370 nan 0.000 0.450 102 D N -0.418 120.014 120.400 0.054 0.000 2.116 102 D HA -0.165 4.474 4.640 -0.000 0.000 0.193 102 D C 2.041 178.512 176.300 0.286 0.000 0.998 102 D CA 0.730 54.819 54.000 0.147 0.000 0.836 102 D CB -0.353 40.544 40.800 0.163 0.000 0.951 102 D HN 0.332 nan 8.370 nan 0.000 0.449 103 W N 1.597 122.898 121.300 0.002 0.000 2.381 103 W HA -0.066 4.594 4.660 -0.000 0.000 0.301 103 W C 2.113 178.627 176.519 -0.009 0.000 1.205 103 W CA 0.315 57.661 57.345 0.002 0.000 1.285 103 W CB -0.914 28.531 29.460 -0.025 0.000 1.133 103 W HN -0.016 nan 8.180 nan 0.000 0.521 104 D N -0.583 119.947 120.400 0.216 0.000 2.104 104 D HA -0.105 4.534 4.640 -0.000 0.000 0.194 104 D C 1.113 177.452 176.300 0.066 0.000 0.994 104 D CA 1.345 55.408 54.000 0.104 0.000 0.830 104 D CB -0.764 40.078 40.800 0.070 0.000 0.959 104 D HN -0.044 nan 8.370 nan 0.000 0.452 108 D N 2.024 122.359 120.400 -0.108 0.000 2.117 108 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 108 D C 2.002 178.219 176.300 -0.138 0.000 0.987 108 D CA 2.538 56.470 54.000 -0.114 0.000 0.829 108 D CB -0.243 40.536 40.800 -0.035 0.000 0.961 108 D HN 0.681 nan 8.370 nan 0.000 0.460 109 T N 0.939 115.440 114.554 -0.088 0.000 2.706 109 T HA -0.062 4.288 4.350 -0.000 0.000 0.255 109 T C 1.591 176.222 174.700 -0.115 0.000 1.048 109 T CA 0.881 62.938 62.100 -0.072 0.000 1.153 109 T CB -0.324 68.534 68.868 -0.016 0.000 0.865 109 T HN 0.010 nan 8.240 nan 0.000 0.414 110 N N 0.949 119.583 118.700 -0.110 0.000 2.289 110 N HA 0.078 4.818 4.740 -0.000 0.000 0.184 110 N C 1.649 177.021 175.510 -0.229 0.000 1.016 110 N CA 0.819 53.793 53.050 -0.126 0.000 0.872 110 N CB -0.190 38.230 38.487 -0.112 0.000 0.973 110 N HN 0.453 nan 8.380 nan 0.000 0.433 111 I N 0.093 120.456 120.570 -0.344 0.000 3.578 111 I HA 0.003 4.173 4.170 -0.000 0.000 0.238 111 I C 1.711 177.470 176.117 -0.596 0.000 1.080 111 I CA 0.103 61.050 61.300 -0.590 0.000 1.538 111 I CB -0.078 37.416 38.000 -0.843 0.000 1.477 111 I HN -0.135 nan 8.210 nan 0.000 0.464 112 K N 1.550 121.601 120.400 -0.583 0.000 2.063 112 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 112 K C 2.092 178.109 176.600 -0.973 0.000 1.048 112 K CA 1.643 57.431 56.287 -0.831 0.000 0.928 112 K CB -0.603 31.453 32.500 -0.741 0.000 0.713 112 K HN 0.458 nan 8.250 nan 0.000 0.442 113 G N 1.926 110.415 108.800 -0.519 0.000 2.513 113 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 113 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 113 G C 1.475 176.255 174.900 -0.201 0.000 1.160 113 G CA 1.071 46.021 45.100 -0.249 0.000 0.767 113 G HN 0.266 nan 8.290 nan 0.000 0.571 114 L N -0.655 120.428 121.223 -0.234 0.000 2.109 114 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 114 L C 2.631 179.379 176.870 -0.203 0.000 1.086 114 L CA 0.627 55.372 54.840 -0.159 0.000 0.760 114 L CB -0.153 41.825 42.059 -0.135 0.000 0.910 114 L HN 0.113 nan 8.230 nan 0.000 0.437 115 L N -0.520 120.482 121.223 -0.369 0.000 2.017 115 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 115 L C 2.341 179.165 176.870 -0.078 0.000 1.073 115 L CA 1.995 56.636 54.840 -0.332 0.000 0.745 115 L CB -1.312 40.479 42.059 -0.446 0.000 0.894 115 L HN 0.313 nan 8.230 nan 0.000 0.432 116 Y N -1.731 118.514 120.300 -0.092 0.000 2.163 116 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 116 Y C 2.868 178.722 175.900 -0.077 0.000 1.136 116 Y CA 0.751 58.812 58.100 -0.065 0.000 1.147 116 Y CB -0.540 37.887 38.460 -0.055 0.000 0.987 116 Y HN 0.116 nan 8.280 nan 0.000 0.509 117 S N -0.031 115.712 115.700 0.071 0.000 2.389 117 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 117 S C 2.064 176.611 174.600 -0.089 0.000 1.048 117 S CA 2.303 60.467 58.200 -0.059 0.000 1.117 117 S CB -0.652 62.528 63.200 -0.033 0.000 1.020 117 S HN 0.479 nan 8.310 nan 0.000 0.430 118 T N 1.419 115.968 114.554 -0.008 0.000 2.652 118 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 118 T C 1.938 176.670 174.700 0.053 0.000 1.039 118 T CA 1.731 63.862 62.100 0.051 0.000 1.153 118 T CB -0.372 68.615 68.868 0.199 0.000 0.863 118 T HN 0.296 nan 8.240 nan 0.000 0.428 119 R N 1.300 121.849 120.500 0.081 0.000 2.073 119 R HA 0.075 4.415 4.340 -0.000 0.000 0.234 119 R C 2.239 178.556 176.300 0.027 0.000 1.134 119 R CA 1.469 57.617 56.100 0.080 0.000 0.952 119 R CB -1.087 29.279 30.300 0.110 0.000 0.850 119 R HN 0.412 nan 8.270 nan 0.000 0.433 120 L N -0.255 120.967 121.223 -0.001 0.000 2.141 120 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 120 L C 1.607 178.435 176.870 -0.071 0.000 1.094 120 L CA 0.454 55.272 54.840 -0.037 0.000 0.763 120 L CB -0.272 41.755 42.059 -0.054 0.000 0.908 120 L HN 0.196 nan 8.230 nan 0.000 0.437 121 L N -1.291 119.861 121.223 -0.118 0.000 2.477 121 L HA -0.004 4.336 4.340 -0.000 0.000 0.220 121 L C 2.057 178.893 176.870 -0.056 0.000 1.106 121 L CA 0.877 55.631 54.840 -0.143 0.000 0.851 121 L CB -0.675 41.207 42.059 -0.295 0.000 0.994 121 L HN 0.145 nan 8.230 nan 0.000 0.462 122 L N 1.131 122.340 121.223 -0.024 0.000 2.043 122 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 122 L C -0.418 176.461 176.870 0.014 0.000 1.075 122 L CA 2.235 57.078 54.840 0.005 0.000 0.752 122 L CB -1.715 40.358 42.059 0.024 0.000 0.891 122 L HN 0.153 nan 8.230 nan 0.000 0.432 123 P HA -0.133 nan 4.420 nan 0.000 0.220 123 P C 1.498 178.818 177.300 0.034 0.000 1.148 123 P CA 1.394 64.507 63.100 0.022 0.000 0.803 123 P CB -0.015 31.697 31.700 0.018 0.000 0.782 124 R N -1.046 119.475 120.500 0.036 0.000 2.093 124 R HA 0.087 4.427 4.340 -0.000 0.000 0.224 124 R C 2.242 178.591 176.300 0.082 0.000 1.101 124 R CA 0.773 56.912 56.100 0.064 0.000 0.979 124 R CB -0.805 29.540 30.300 0.074 0.000 0.877 124 R HN 0.217 nan 8.270 nan 0.000 0.441 125 L N 0.392 121.649 121.223 0.056 0.000 2.046 125 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 125 L C 2.236 179.159 176.870 0.088 0.000 1.077 125 L CA 1.285 56.162 54.840 0.062 0.000 0.747 125 L CB -0.270 41.806 42.059 0.028 0.000 0.896 125 L HN 0.160 nan 8.230 nan 0.000 0.432 126 I N -0.362 120.244 120.570 0.060 0.000 2.315 126 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 126 I C 2.714 178.865 176.117 0.057 0.000 1.117 126 I CA 1.043 62.373 61.300 0.051 0.000 1.404 126 I CB -0.392 37.626 38.000 0.029 0.000 1.071 126 I HN 0.188 nan 8.210 nan 0.000 0.419 127 A N -0.221 122.636 122.820 0.062 0.000 2.019 127 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 127 A C 2.306 179.926 177.584 0.059 0.000 1.164 127 A CA 1.556 53.624 52.037 0.051 0.000 0.644 127 A CB -0.925 18.106 19.000 0.052 0.000 0.805 127 A HN 0.510 nan 8.150 nan 0.000 0.449 128 H N -0.460 118.615 119.070 0.009 0.000 2.333 128 H HA 0.112 4.668 4.556 -0.000 0.000 0.302 128 H C 1.639 176.963 175.328 -0.007 0.000 1.075 128 H CA 2.037 58.084 56.048 -0.000 0.000 1.348 128 H CB -0.300 29.466 29.762 0.006 0.000 1.393 128 H HN 0.555 nan 8.280 nan 0.000 0.509 129 G N 0.373 109.242 108.800 0.115 0.000 2.523 129 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.271 129 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.271 129 G C 0.071 175.026 174.900 0.093 0.000 1.146 129 G CA 0.893 46.022 45.100 0.049 0.000 0.961 129 G HN 0.834 nan 8.290 nan 0.000 0.549 130 A N 0.617 123.445 122.820 0.013 0.000 2.546 130 A HA 0.578 4.898 4.320 -0.000 0.000 0.243 130 A C 2.152 179.799 177.584 0.105 0.000 1.063 130 A CA 2.389 54.447 52.037 0.035 0.000 0.757 130 A CB -0.478 18.519 19.000 -0.004 0.000 0.991 130 A HN 2.925 nan 8.150 nan 0.000 0.503 131 G N 0.948 109.813 108.800 0.107 0.000 2.225 131 G HA2 0.120 4.080 3.960 -0.000 0.000 0.254 131 G HA3 0.120 4.080 3.960 -0.000 0.000 0.254 131 G C 0.703 175.676 174.900 0.121 0.000 0.988 131 G CA 0.516 45.690 45.100 0.123 0.000 0.625 131 G HN 2.250 nan 8.290 nan 0.000 0.527 132 A N -0.146 122.770 122.820 0.159 0.000 2.466 132 A HA 0.665 4.985 4.320 -0.000 0.000 0.238 132 A C 0.609 178.204 177.584 0.020 0.000 1.074 132 A CA 1.368 53.416 52.037 0.020 0.000 0.774 132 A CB 0.445 19.487 19.000 0.069 0.000 1.015 132 A HN 1.266 nan 8.150 nan 0.000 0.498 133 S N 0.352 116.059 115.700 0.012 0.000 2.575 133 S HA 0.557 5.027 4.470 -0.000 0.000 0.278 133 S C -0.799 173.816 174.600 0.025 0.000 1.139 133 S CA -0.315 57.901 58.200 0.026 0.000 0.954 133 S CB 1.123 64.351 63.200 0.046 0.000 1.054 133 S HN 0.548 nan 8.310 nan 0.000 0.483 134 I N 2.522 123.105 120.570 0.021 0.000 2.378 134 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 134 I C -0.905 175.233 176.117 0.035 0.000 0.992 134 I CA -0.908 60.410 61.300 0.029 0.000 1.154 134 I CB 1.699 39.719 38.000 0.034 0.000 1.315 134 I HN 0.240 nan 8.210 nan 0.000 0.448 135 V N 5.940 125.879 119.914 0.041 0.000 2.409 135 V HA 0.373 4.493 4.120 -0.000 0.000 0.291 135 V C -0.266 175.869 176.094 0.069 0.000 1.020 135 V CA -0.777 61.555 62.300 0.052 0.000 0.848 135 V CB 1.557 33.411 31.823 0.053 0.000 0.990 135 V HN 0.635 nan 8.190 nan 0.000 0.430 136 N N 3.800 122.548 118.700 0.080 0.000 2.456 136 N HA 0.529 5.269 4.740 -0.000 0.000 0.288 136 N C -0.723 174.843 175.510 0.094 0.000 1.059 136 N CA -0.478 52.630 53.050 0.096 0.000 0.946 136 N CB 2.309 40.869 38.487 0.122 0.000 1.150 136 N HN 0.471 nan 8.380 nan 0.000 0.479 137 L N 1.952 123.240 121.223 0.107 0.000 2.312 137 L HA 0.345 4.685 4.340 -0.000 0.000 0.287 137 L C 1.395 178.329 176.870 0.107 0.000 1.091 137 L CA -0.019 54.899 54.840 0.129 0.000 0.846 137 L CB 0.526 42.708 42.059 0.204 0.000 1.219 137 L HN 0.589 nan 8.230 nan 0.000 0.439 138 G N 1.286 110.140 108.800 0.090 0.000 2.714 138 G HA2 0.629 4.589 3.960 -0.000 0.000 0.197 138 G HA3 0.629 4.589 3.960 -0.000 0.000 0.197 138 G C -0.638 174.315 174.900 0.089 0.000 1.449 138 G CA -0.091 45.044 45.100 0.059 0.000 1.065 138 G HN 0.511 nan 8.290 nan 0.000 0.575 139 S N -3.028 112.721 115.700 0.081 0.000 2.595 139 S HA 0.220 4.690 4.470 -0.000 0.000 0.270 139 S C 0.905 175.603 174.600 0.162 0.000 1.145 139 S CA 0.224 58.516 58.200 0.152 0.000 0.825 139 S CB 0.991 64.310 63.200 0.199 0.000 1.107 139 S HN 1.435 nan 8.310 nan 0.000 0.461 140 V N 1.462 121.518 119.914 0.237 0.000 2.720 140 V HA 0.125 4.245 4.120 -0.000 0.000 0.256 140 V C 2.278 178.593 176.094 0.368 0.000 1.082 140 V CA 2.194 64.708 62.300 0.356 0.000 1.101 140 V CB -1.667 30.383 31.823 0.378 0.000 0.693 140 V HN 1.018 nan 8.190 nan 0.000 0.479 141 A N 1.352 124.369 122.820 0.328 0.000 2.015 141 A HA 0.137 4.457 4.320 -0.000 0.000 0.219 141 A C 2.308 179.953 177.584 0.101 0.000 1.163 141 A CA 1.396 53.638 52.037 0.341 0.000 0.646 141 A CB -1.261 17.996 19.000 0.429 0.000 0.806 141 A HN 0.723 nan 8.150 nan 0.000 0.448 142 G N -1.106 107.701 108.800 0.011 0.000 2.535 142 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 142 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 142 G C 1.477 176.297 174.900 -0.133 0.000 1.122 142 G CA 1.180 46.237 45.100 -0.072 0.000 0.769 142 G HN 0.534 nan 8.290 nan 0.000 0.549 143 K N -1.621 118.654 120.400 -0.208 0.000 2.485 143 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 143 K C -0.521 175.772 176.600 -0.513 0.000 1.352 143 K CA -0.397 55.571 56.287 -0.532 0.000 0.953 143 K CB 0.620 32.544 32.500 -0.959 0.000 1.387 143 K HN 0.291 nan 8.250 nan 0.000 0.512 144 W N 3.793 125.213 121.300 0.200 0.000 2.329 144 W HA 0.355 5.014 4.660 -0.000 0.000 0.312 144 W C -2.392 174.289 176.519 0.270 0.000 1.054 144 W CA -2.226 55.275 57.345 0.259 0.000 1.245 144 W CB 0.919 30.613 29.460 0.390 0.000 1.255 144 W HN -0.020 nan 8.180 nan 0.000 0.436 145 P HA 0.279 nan 4.420 nan 0.000 0.277 145 P C -1.258 176.245 177.300 0.337 0.000 1.240 145 P CA -0.231 62.999 63.100 0.217 0.000 0.798 145 P CB 0.681 32.476 31.700 0.159 0.000 0.979 146 Y N -2.066 118.311 120.300 0.128 0.000 2.662 146 Y HA 0.568 5.118 4.550 -0.000 0.000 0.334 146 Y C -3.099 172.842 175.900 0.068 0.000 1.185 146 Y CA -3.185 54.976 58.100 0.101 0.000 1.074 146 Y CB -0.557 37.958 38.460 0.091 0.000 1.330 146 Y HN 0.145 nan 8.280 nan 0.000 0.458 147 P HA 0.210 nan 4.420 nan 0.000 0.260 147 P C 0.858 178.214 177.300 0.094 0.000 1.172 147 P CA 2.404 65.590 63.100 0.144 0.000 0.760 147 P CB 0.463 32.262 31.700 0.165 0.000 0.773 148 G N 2.452 111.254 108.800 0.004 0.000 2.184 148 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.264 148 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.264 148 G C 1.398 175.936 174.900 -0.604 0.000 0.975 148 G CA 0.584 45.610 45.100 -0.124 0.000 0.642 148 G HN 0.590 nan 8.290 nan 0.000 0.536 149 S N 0.640 115.961 115.700 -0.632 0.000 2.387 149 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 149 S C 2.119 176.362 174.600 -0.596 0.000 1.026 149 S CA 1.457 59.204 58.200 -0.755 0.000 0.972 149 S CB -0.525 61.957 63.200 -1.197 0.000 0.814 149 S HN 1.089 nan 8.310 nan 0.000 0.477 150 H N 0.196 119.156 119.070 -0.183 0.000 1.454 150 H HA -0.233 4.323 4.556 -0.000 0.000 0.090 150 H C 1.762 176.907 175.328 -0.306 0.000 1.147 150 H CA 2.200 58.120 56.048 -0.214 0.000 1.900 150 H CB -1.589 28.067 29.762 -0.176 0.000 2.257 150 H HN 0.332 nan 8.280 nan 0.000 0.961 151 V N 0.839 120.706 119.914 -0.079 0.000 2.407 151 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 151 V C 2.595 178.608 176.094 -0.136 0.000 1.041 151 V CA 1.861 63.972 62.300 -0.315 0.000 1.040 151 V CB -1.193 30.189 31.823 -0.734 0.000 0.671 151 V HN 0.478 nan 8.190 nan 0.000 0.455 152 Y N 2.077 122.284 120.300 -0.155 0.000 2.097 152 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 152 Y C 2.359 178.208 175.900 -0.086 0.000 1.152 152 Y CA 1.939 59.980 58.100 -0.098 0.000 1.136 152 Y CB -0.883 37.539 38.460 -0.063 0.000 0.975 152 Y HN 0.195 nan 8.280 nan 0.000 0.498 153 G N -0.585 108.157 108.800 -0.097 0.000 2.440 153 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 153 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 153 G C 1.917 176.719 174.900 -0.162 0.000 1.154 153 G CA 0.837 45.850 45.100 -0.145 0.000 0.767 153 G HN 0.656 nan 8.290 nan 0.000 0.552 154 G N 0.791 109.501 108.800 -0.150 0.000 2.529 154 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 154 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 154 G C 2.058 176.895 174.900 -0.104 0.000 1.177 154 G CA 2.691 47.719 45.100 -0.121 0.000 0.773 154 G HN 0.652 nan 8.290 nan 0.000 0.573 155 T N -0.883 113.570 114.554 -0.168 0.000 2.788 155 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 155 T C 2.205 176.831 174.700 -0.123 0.000 1.044 155 T CA 1.590 63.593 62.100 -0.163 0.000 1.139 155 T CB -0.123 68.610 68.868 -0.225 0.000 0.867 155 T HN 0.136 nan 8.240 nan 0.000 0.454 156 K N 1.499 121.761 120.400 -0.230 0.000 2.228 156 K HA 0.363 4.683 4.320 -0.000 0.000 0.202 156 K C 2.595 179.157 176.600 -0.064 0.000 1.051 156 K CA 1.068 57.249 56.287 -0.176 0.000 0.960 156 K CB -0.941 31.387 32.500 -0.287 0.000 0.743 156 K HN 0.547 nan 8.250 nan 0.000 0.458 157 A N 0.497 123.282 122.820 -0.059 0.000 1.929 157 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 157 A C 2.095 179.678 177.584 -0.001 0.000 1.176 157 A CA 0.837 52.848 52.037 -0.044 0.000 0.628 157 A CB -0.645 18.320 19.000 -0.058 0.000 0.816 157 A HN 0.277 nan 8.150 nan 0.000 0.444 158 F N 0.795 120.694 119.950 -0.086 0.000 2.069 158 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 158 F C 2.236 178.033 175.800 -0.005 0.000 1.113 158 F CA 2.226 60.193 58.000 -0.055 0.000 1.214 158 F CB -0.259 38.682 39.000 -0.099 0.000 0.978 158 F HN 0.043 nan 8.300 nan 0.000 0.474 159 V N 0.643 120.722 119.914 0.274 0.000 2.287 159 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 159 V C 2.375 178.532 176.094 0.105 0.000 1.053 159 V CA 2.341 64.774 62.300 0.221 0.000 1.027 159 V CB -0.843 31.059 31.823 0.132 0.000 0.646 159 V HN 0.484 nan 8.190 nan 0.000 0.447 160 E N -0.232 119.984 120.200 0.027 0.000 2.033 160 E HA -0.356 3.994 4.350 -0.000 0.000 0.199 160 E C 2.281 178.849 176.600 -0.054 0.000 1.011 160 E CA 2.083 58.474 56.400 -0.015 0.000 0.815 160 E CB -0.120 29.553 29.700 -0.045 0.000 0.755 160 E HN 0.558 nan 8.360 nan 0.000 0.451 161 Q N -0.134 119.602 119.800 -0.107 0.000 2.079 161 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 161 Q C 1.876 177.771 176.000 -0.174 0.000 0.974 161 Q CA 1.606 57.319 55.803 -0.152 0.000 0.840 161 Q CB -0.572 28.054 28.738 -0.187 0.000 0.898 161 Q HN 0.402 nan 8.270 nan 0.000 0.430 162 F N 0.203 119.923 119.950 -0.384 0.000 2.126 162 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 162 F C 2.091 177.804 175.800 -0.146 0.000 1.096 162 F CA 1.820 59.625 58.000 -0.325 0.000 1.255 162 F CB -0.540 38.243 39.000 -0.363 0.000 0.997 162 F HN 0.025 nan 8.300 nan 0.000 0.479 163 S N 1.183 116.837 115.700 -0.076 0.000 2.359 163 S HA -0.234 4.236 4.470 -0.000 0.000 0.222 163 S C 2.126 176.614 174.600 -0.187 0.000 1.038 163 S CA 1.847 59.976 58.200 -0.118 0.000 1.051 163 S CB -0.805 62.390 63.200 -0.008 0.000 0.944 163 S HN 0.408 nan 8.310 nan 0.000 0.433 164 L N 1.604 122.740 121.223 -0.144 0.000 2.012 164 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 164 L C 2.339 179.106 176.870 -0.172 0.000 1.073 164 L CA 1.202 55.964 54.840 -0.131 0.000 0.748 164 L CB -0.962 41.036 42.059 -0.102 0.000 0.891 164 L HN 0.266 nan 8.230 nan 0.000 0.431 165 N N 0.253 118.819 118.700 -0.223 0.000 2.094 165 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 165 N C 1.749 177.082 175.510 -0.295 0.000 1.023 165 N CA 1.196 54.100 53.050 -0.244 0.000 0.857 165 N CB -0.489 37.835 38.487 -0.272 0.000 1.013 165 N HN 0.135 nan 8.380 nan 0.000 0.426 166 L N 2.048 122.999 121.223 -0.454 0.000 2.042 166 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 166 L C 2.051 178.785 176.870 -0.225 0.000 1.076 166 L CA 1.551 56.132 54.840 -0.432 0.000 0.749 166 L CB -0.583 41.123 42.059 -0.588 0.000 0.893 166 L HN 0.091 nan 8.230 nan 0.000 0.432 167 R N -1.202 119.190 120.500 -0.181 0.000 2.133 167 R HA -0.233 4.107 4.340 -0.000 0.000 0.247 167 R C 2.164 178.408 176.300 -0.093 0.000 1.151 167 R CA 1.793 57.825 56.100 -0.113 0.000 0.971 167 R CB -1.326 28.918 30.300 -0.093 0.000 0.866 167 R HN 0.458 nan 8.270 nan 0.000 0.447 168 C N 0.538 119.776 119.300 -0.105 0.000 2.472 168 C HA -0.003 4.457 4.460 -0.000 0.000 0.278 168 C C 1.401 176.350 174.990 -0.069 0.000 1.447 168 C CA 0.252 59.222 59.018 -0.079 0.000 1.773 168 C CB -0.629 27.063 27.740 -0.081 0.000 1.793 168 C HN 0.408 nan 8.230 nan 0.000 0.544 169 D N 0.072 120.423 120.400 -0.081 0.000 2.392 169 D HA 0.141 4.781 4.640 -0.000 0.000 0.206 169 D C 1.385 177.657 176.300 -0.046 0.000 1.046 169 D CA 0.471 54.435 54.000 -0.061 0.000 0.865 169 D CB -0.011 40.747 40.800 -0.070 0.000 0.969 169 D HN 0.401 nan 8.370 nan 0.000 0.509 170 L N 0.983 122.175 121.223 -0.052 0.000 2.685 170 L HA 0.187 4.527 4.340 -0.000 0.000 0.233 170 L C -0.030 176.825 176.870 -0.025 0.000 1.173 170 L CA -0.133 54.686 54.840 -0.036 0.000 0.961 170 L CB -0.099 41.935 42.059 -0.042 0.000 1.217 170 L HN -0.267 nan 8.230 nan 0.000 0.478 171 Q N 0.181 119.966 119.800 -0.025 0.000 2.361 171 Q HA 0.282 4.622 4.340 -0.000 0.000 0.276 171 Q C 1.382 177.375 176.000 -0.012 0.000 1.022 171 Q CA 1.087 56.879 55.803 -0.018 0.000 0.898 171 Q CB 0.411 29.137 28.738 -0.019 0.000 1.246 171 Q HN 0.358 nan 8.270 nan 0.000 0.410 172 G N 1.010 109.805 108.800 -0.008 0.000 2.184 172 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.264 172 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.264 172 G C 0.836 175.735 174.900 -0.002 0.000 0.975 172 G CA 0.794 45.891 45.100 -0.005 0.000 0.642 172 G HN 0.771 nan 8.290 nan 0.000 0.536 173 T N -2.975 111.579 114.554 -0.000 0.000 3.037 173 T HA 0.436 4.786 4.350 -0.000 0.000 0.252 173 T C 2.560 177.270 174.700 0.016 0.000 1.073 173 T CA 1.781 63.885 62.100 0.006 0.000 1.091 173 T CB 0.310 69.182 68.868 0.006 0.000 0.935 173 T HN 2.174 nan 8.240 nan 0.000 0.488 174 G N 0.957 109.765 108.800 0.014 0.000 2.234 174 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 174 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 174 G C 0.132 175.051 174.900 0.031 0.000 0.987 174 G CA 0.069 45.183 45.100 0.024 0.000 0.625 174 G HN 0.763 nan 8.290 nan 0.000 0.532 175 V N 1.586 121.515 119.914 0.026 0.000 2.508 175 V HA 0.518 4.638 4.120 -0.000 0.000 0.281 175 V C 1.015 177.110 176.094 0.001 0.000 1.041 175 V CA -0.031 62.283 62.300 0.023 0.000 1.016 175 V CB 1.079 32.914 31.823 0.020 0.000 0.984 175 V HN 0.414 nan 8.190 nan 0.000 0.478 176 R N 3.097 123.597 120.500 0.000 0.000 2.536 176 R HA 0.755 5.095 4.340 -0.000 0.000 0.279 176 R C -0.995 175.296 176.300 -0.014 0.000 1.001 176 R CA -0.378 55.713 56.100 -0.015 0.000 1.027 176 R CB 1.682 31.970 30.300 -0.021 0.000 1.096 176 R HN 0.548 nan 8.270 nan 0.000 0.502 177 V N 1.147 121.047 119.914 -0.023 0.000 2.686 177 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 177 V C -0.736 175.351 176.094 -0.011 0.000 1.065 177 V CA -0.777 61.512 62.300 -0.018 0.000 0.894 177 V CB 2.268 34.062 31.823 -0.048 0.000 1.004 177 V HN 0.801 nan 8.190 nan 0.000 0.424 178 T N 3.079 117.640 114.554 0.011 0.000 2.881 178 T HA 0.394 4.744 4.350 -0.000 0.000 0.290 178 T C -0.610 174.114 174.700 0.040 0.000 1.000 178 T CA -0.531 61.583 62.100 0.023 0.000 0.978 178 T CB 1.581 70.469 68.868 0.035 0.000 0.997 178 T HN 0.629 nan 8.240 nan 0.000 0.443 179 N N 2.498 121.221 118.700 0.038 0.000 2.457 179 N HA 0.463 5.203 4.740 -0.000 0.000 0.250 179 N C -1.136 174.407 175.510 0.055 0.000 0.982 179 N CA -0.675 52.404 53.050 0.049 0.000 0.941 179 N CB 0.481 38.989 38.487 0.035 0.000 1.120 179 N HN 0.403 nan 8.380 nan 0.000 0.505 180 L N 2.974 124.234 121.223 0.062 0.000 2.289 180 L HA 0.479 4.819 4.340 -0.000 0.000 0.285 180 L C -0.615 176.292 176.870 0.061 0.000 1.049 180 L CA -0.114 54.760 54.840 0.057 0.000 0.804 180 L CB 0.952 43.036 42.059 0.043 0.000 1.195 180 L HN 0.560 nan 8.230 nan 0.000 0.428 181 E N 6.453 126.692 120.200 0.066 0.000 2.683 181 E HA 0.354 4.704 4.350 -0.000 0.000 0.224 181 E C -2.443 174.213 176.600 0.093 0.000 1.046 181 E CA -1.697 54.758 56.400 0.092 0.000 0.811 181 E CB 0.729 30.494 29.700 0.107 0.000 1.296 181 E HN 0.476 nan 8.360 nan 0.000 0.421 182 P HA 0.116 nan 4.420 nan 0.000 0.274 182 P C 0.294 177.660 177.300 0.111 0.000 1.231 182 P CA -0.149 62.982 63.100 0.052 0.000 0.790 182 P CB 1.268 32.964 31.700 -0.006 0.000 0.951 183 G N 1.496 110.334 108.800 0.063 0.000 3.182 183 G HA2 0.314 4.274 3.960 -0.000 0.000 0.167 183 G HA3 0.314 4.274 3.960 -0.000 0.000 0.167 183 G C -0.652 174.273 174.900 0.042 0.000 1.537 183 G CA -0.448 44.676 45.100 0.040 0.000 1.046 183 G HN 0.505 nan 8.290 nan 0.000 0.580 184 L N 1.175 122.384 121.223 -0.024 0.000 2.534 184 L HA 0.377 4.717 4.340 -0.000 0.000 0.271 184 L C 0.573 177.458 176.870 0.026 0.000 1.178 184 L CA -0.453 54.375 54.840 -0.020 0.000 0.907 184 L CB -0.432 41.583 42.059 -0.073 0.000 1.164 184 L HN 0.618 nan 8.230 nan 0.000 0.482 185 C N 2.209 121.549 119.300 0.066 0.000 2.771 185 C HA 0.799 5.259 4.460 -0.000 0.000 0.333 185 C C 0.375 175.399 174.990 0.058 0.000 1.267 185 C CA -1.076 58.008 59.018 0.110 0.000 1.721 185 C CB 1.227 29.133 27.740 0.276 0.000 2.222 185 C HN 0.889 nan 8.230 nan 0.000 0.485 208 A N -0.302 122.417 122.820 -0.167 0.000 2.067 208 A HA 0.273 4.593 4.320 -0.000 0.000 0.217 208 A C 1.063 178.645 177.584 -0.003 0.000 1.156 208 A CA 1.354 53.347 52.037 -0.073 0.000 0.683 208 A CB -0.828 18.126 19.000 -0.077 0.000 0.808 208 A HN 0.945 nan 8.150 nan 0.000 0.455 209 H N -0.562 118.486 119.070 -0.036 0.000 2.496 209 H HA -0.100 4.456 4.556 -0.000 0.000 0.323 209 H C -2.166 173.141 175.328 -0.034 0.000 1.054 209 H CA 0.757 56.785 56.048 -0.033 0.000 1.095 209 H CB -1.692 28.050 29.762 -0.034 0.000 1.595 209 H HN 0.504 nan 8.280 nan 0.000 0.388 210 P HA 0.161 nan 4.420 nan 0.000 0.274 210 P C 1.026 178.345 177.300 0.032 0.000 1.256 210 P CA -0.593 62.517 63.100 0.017 0.000 0.795 210 P CB 1.099 32.799 31.700 -0.001 0.000 1.038 211 I N 1.218 121.803 120.570 0.025 0.000 2.821 211 I HA -0.099 4.071 4.170 -0.000 0.000 0.294 211 I C 1.250 177.406 176.117 0.066 0.000 1.210 211 I CA 0.669 61.984 61.300 0.026 0.000 1.430 211 I CB -0.139 37.868 38.000 0.011 0.000 1.356 211 I HN 0.169 nan 8.210 nan 0.000 0.563 212 Q N 8.300 128.130 119.800 0.050 0.000 2.230 212 Q HA 0.258 4.598 4.340 -0.000 0.000 0.248 212 Q C -1.651 174.415 176.000 0.110 0.000 0.915 212 Q CA -2.015 53.834 55.803 0.077 0.000 0.900 212 Q CB 0.754 29.519 28.738 0.045 0.000 1.229 212 Q HN 0.307 nan 8.270 nan 0.000 0.439 213 P HA -0.214 nan 4.420 nan 0.000 0.217 213 P C 0.864 178.240 177.300 0.126 0.000 1.148 213 P CA 1.445 64.715 63.100 0.283 0.000 0.828 213 P CB 0.363 32.211 31.700 0.246 0.000 0.783 214 E N -0.429 119.811 120.200 0.067 0.000 2.150 214 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 214 E C 1.246 177.840 176.600 -0.010 0.000 0.985 214 E CA 1.084 57.497 56.400 0.021 0.000 0.814 214 E CB -1.147 28.556 29.700 0.004 0.000 0.752 214 E HN 0.309 nan 8.360 nan 0.000 0.466 215 D N 1.404 121.791 120.400 -0.020 0.000 2.117 215 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 215 D C 2.090 178.343 176.300 -0.077 0.000 0.987 215 D CA 0.744 54.713 54.000 -0.051 0.000 0.829 215 D CB -0.071 40.696 40.800 -0.056 0.000 0.961 215 D HN 0.170 nan 8.370 nan 0.000 0.460 216 I N 1.453 121.943 120.570 -0.134 0.000 2.202 216 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 216 I C 2.586 178.677 176.117 -0.043 0.000 1.091 216 I CA 0.659 61.837 61.300 -0.205 0.000 1.368 216 I CB -1.411 36.228 38.000 -0.602 0.000 1.058 216 I HN -0.118 nan 8.210 nan 0.000 0.410 217 A N 0.668 123.499 122.820 0.019 0.000 1.903 217 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 217 A C 2.225 179.853 177.584 0.075 0.000 1.191 217 A CA 1.805 53.895 52.037 0.089 0.000 0.638 217 A CB -0.595 18.441 19.000 0.061 0.000 0.823 217 A HN 0.375 nan 8.150 nan 0.000 0.451 218 E N -0.934 119.275 120.200 0.014 0.000 2.110 218 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 218 E C 2.295 178.969 176.600 0.124 0.000 0.988 218 E CA 1.766 58.182 56.400 0.026 0.000 0.804 218 E CB -0.741 28.942 29.700 -0.028 0.000 0.745 218 E HN 0.736 nan 8.360 nan 0.000 0.458 219 T N -0.231 114.372 114.554 0.083 0.000 2.904 219 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 219 T C 2.060 176.900 174.700 0.234 0.000 1.059 219 T CA 0.637 62.814 62.100 0.128 0.000 1.137 219 T CB -0.135 68.746 68.868 0.022 0.000 0.879 219 T HN 0.057 nan 8.240 nan 0.000 0.467 220 I N -0.194 120.496 120.570 0.201 0.000 2.252 220 I HA 0.020 4.190 4.170 -0.000 0.000 0.245 220 I C 2.166 178.487 176.117 0.339 0.000 1.102 220 I CA 1.171 62.621 61.300 0.250 0.000 1.385 220 I CB -0.537 37.608 38.000 0.242 0.000 1.064 220 I HN 0.218 nan 8.210 nan 0.000 0.414 221 F N 0.980 120.994 119.950 0.108 0.000 2.091 221 F HA -0.300 4.227 4.527 0.000 0.000 0.299 221 F C 2.353 178.187 175.800 0.056 0.000 1.103 221 F CA 1.806 59.703 58.000 -0.173 0.000 1.228 221 F CB -0.535 38.171 39.000 -0.491 0.000 0.984 221 F HN 0.104 nan 8.300 nan 0.000 0.477 222 W N 1.299 122.627 121.300 0.047 0.000 2.358 222 W HA -0.081 4.579 4.660 -0.000 0.000 0.303 222 W C 1.065 177.564 176.519 -0.033 0.000 1.208 222 W CA 1.247 58.591 57.345 -0.001 0.000 1.274 222 W CB -0.478 29.012 29.460 0.049 0.000 1.138 222 W HN -0.112 nan 8.180 nan 0.000 0.515 226 Q N 1.832 121.434 119.800 -0.331 0.000 2.315 226 Q HA 0.185 4.525 4.340 -0.000 0.000 0.289 226 Q C -2.178 173.697 176.000 -0.209 0.000 1.044 226 Q CA -0.543 55.036 55.803 -0.374 0.000 0.920 226 Q CB -0.188 28.312 28.738 -0.398 0.000 1.214 226 Q HN 0.099 nan 8.270 nan 0.000 0.392 227 P HA -0.083 nan 4.420 nan 0.000 0.264 227 P C 0.083 177.349 177.300 -0.057 0.000 1.179 227 P CA 0.427 63.497 63.100 -0.051 0.000 0.763 227 P CB 0.520 32.241 31.700 0.036 0.000 0.806 228 A N 3.680 126.528 122.820 0.046 0.000 1.986 228 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 228 A C 1.763 179.376 177.584 0.049 0.000 1.171 228 A CA 1.783 53.845 52.037 0.042 0.000 0.640 228 A CB -1.398 17.639 19.000 0.061 0.000 0.811 228 A HN 0.798 nan 8.150 nan 0.000 0.451 229 H N -1.127 117.926 119.070 -0.030 0.000 2.559 229 H HA 0.261 4.817 4.556 -0.000 0.000 0.273 229 H C 0.155 175.465 175.328 -0.031 0.000 1.000 229 H CA 0.229 56.261 56.048 -0.026 0.000 1.195 229 H CB -0.605 29.144 29.762 -0.022 0.000 1.368 229 H HN 0.385 nan 8.280 nan 0.000 0.592 230 L N 1.464 122.453 121.223 -0.391 0.000 2.317 230 L HA 0.306 4.646 4.340 -0.000 0.000 0.281 230 L C -0.332 176.427 176.870 -0.185 0.000 1.024 230 L CA -0.667 53.962 54.840 -0.351 0.000 0.810 230 L CB 1.748 43.536 42.059 -0.452 0.000 1.240 230 L HN 0.068 nan 8.230 nan 0.000 0.427 231 N N 2.862 121.486 118.700 -0.127 0.000 2.483 231 N HA 0.418 5.158 4.740 -0.000 0.000 0.267 231 N C -0.878 174.595 175.510 -0.063 0.000 0.998 231 N CA -0.466 52.534 53.050 -0.083 0.000 0.918 231 N CB 1.052 39.505 38.487 -0.055 0.000 1.215 231 N HN 0.476 nan 8.380 nan 0.000 0.500 232 I N 3.447 123.984 120.570 -0.055 0.000 2.406 232 I HA 0.040 4.210 4.170 -0.000 0.000 0.293 232 I C 0.898 177.017 176.117 0.003 0.000 1.101 232 I CA -0.426 60.869 61.300 -0.007 0.000 1.334 232 I CB 0.438 38.454 38.000 0.027 0.000 1.421 232 I HN 0.623 nan 8.210 nan 0.000 0.513 233 N N 3.606 122.307 118.700 0.001 0.000 2.084 233 N HA -0.103 4.637 4.740 -0.000 0.000 0.190 233 N C 0.458 175.975 175.510 0.012 0.000 1.030 233 N CA 1.032 54.080 53.050 -0.004 0.000 0.849 233 N CB 0.064 38.545 38.487 -0.010 0.000 1.012 233 N HN 0.724 nan 8.380 nan 0.000 0.423 234 S N -1.184 114.534 115.700 0.030 0.000 2.537 234 S HA 0.605 5.075 4.470 -0.000 0.000 0.271 234 S C -1.220 173.420 174.600 0.067 0.000 1.148 234 S CA -1.023 57.203 58.200 0.043 0.000 0.868 234 S CB 1.804 65.021 63.200 0.030 0.000 1.115 234 S HN 0.111 nan 8.310 nan 0.000 0.461 235 L N 1.501 122.770 121.223 0.077 0.000 2.528 235 L HA 0.584 4.924 4.340 -0.000 0.000 0.267 235 L C -1.087 175.835 176.870 0.087 0.000 0.961 235 L CA -0.184 54.710 54.840 0.090 0.000 0.866 235 L CB 1.625 43.748 42.059 0.107 0.000 1.248 235 L HN 1.008 nan 8.230 nan 0.000 0.404 236 E N 5.451 125.715 120.200 0.107 0.000 2.133 236 E HA 0.499 4.849 4.350 -0.000 0.000 0.274 236 E C -1.467 175.196 176.600 0.106 0.000 0.930 236 E CA -0.435 56.045 56.400 0.133 0.000 0.770 236 E CB 2.023 31.855 29.700 0.221 0.000 1.104 236 E HN 0.659 nan 8.360 nan 0.000 0.403 240 V N 1.343 121.220 119.914 -0.062 0.000 2.720 240 V HA -0.187 3.932 4.120 -0.000 0.000 0.256 240 V C 2.071 178.122 176.094 -0.072 0.000 1.082 240 V CA 2.947 65.207 62.300 -0.066 0.000 1.101 240 V CB -0.421 31.371 31.823 -0.051 0.000 0.693 240 V HN 0.828 nan 8.190 nan 0.000 0.479 241 S N -0.903 114.761 115.700 -0.060 0.000 2.507 241 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 241 S C 1.075 175.606 174.600 -0.115 0.000 0.988 241 S CA 0.601 58.763 58.200 -0.063 0.000 0.944 241 S CB -0.231 62.950 63.200 -0.032 0.000 0.762 241 S HN 0.783 nan 8.310 nan 0.000 0.526 242 Q N 1.361 121.062 119.800 -0.165 0.000 2.307 242 Q HA 0.532 4.872 4.340 -0.000 0.000 0.262 242 Q C -0.396 175.367 176.000 -0.395 0.000 0.961 242 Q CA -0.466 55.180 55.803 -0.261 0.000 0.882 242 Q CB 1.419 29.996 28.738 -0.269 0.000 1.264 242 Q HN 0.530 nan 8.270 nan 0.000 0.446 243 S N 2.965 118.401 115.700 -0.439 0.000 3.255 243 S HA 0.607 5.077 4.470 -0.000 0.000 0.305 243 S C -0.968 173.212 174.600 -0.699 0.000 1.067 243 S CA -0.887 56.960 58.200 -0.589 0.000 0.966 243 S CB 0.859 63.960 63.200 -0.164 0.000 1.366 243 S HN 0.661 nan 8.310 nan 0.000 0.717 244 W N 0.132 121.276 121.300 -0.261 0.000 2.587 244 W HA 0.651 5.311 4.660 0.000 0.000 0.324 244 W C 0.572 176.953 176.519 -0.230 0.000 1.040 244 W CA -0.630 56.533 57.345 -0.303 0.000 1.222 244 W CB 2.006 31.202 29.460 -0.440 0.000 1.381 244 W HN 0.942 nan 8.180 nan 0.000 0.483 245 A N 2.364 125.178 122.820 -0.011 0.000 2.169 245 A HA 0.389 4.709 4.320 -0.000 0.000 0.212 245 A C 1.310 178.842 177.584 -0.086 0.000 1.153 245 A CA 1.373 53.384 52.037 -0.043 0.000 0.756 245 A CB -0.455 18.521 19.000 -0.039 0.000 0.813 245 A HN 1.095 nan 8.150 nan 0.000 0.471 246 G N -1.003 107.691 108.800 -0.177 0.000 2.498 246 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.251 246 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.251 246 G C -0.156 174.455 174.900 -0.482 0.000 1.170 246 G CA -0.024 44.785 45.100 -0.485 0.000 0.944 246 G HN 0.572 nan 8.290 nan 0.000 0.567 247 F N 1.511 121.502 119.950 0.067 0.000 2.440 247 F HA 0.732 5.259 4.527 -0.000 0.000 0.328 247 F C 0.882 176.724 175.800 0.070 0.000 1.070 247 F CA -0.137 57.907 58.000 0.073 0.000 1.011 247 F CB 2.067 41.103 39.000 0.061 0.000 1.226 247 F HN 0.821 nan 8.300 nan 0.000 0.491 248 A N 2.188 125.173 122.820 0.276 0.000 2.342 248 A HA 0.806 5.126 4.320 -0.000 0.000 0.323 248 A C -1.154 176.536 177.584 0.175 0.000 1.125 248 A CA -0.556 51.593 52.037 0.187 0.000 0.785 248 A CB 0.641 19.736 19.000 0.158 0.000 1.221 248 A HN 0.642 nan 8.150 nan 0.000 0.463 249 I N 2.644 123.296 120.570 0.137 0.000 2.389 249 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 249 I C 0.096 176.281 176.117 0.113 0.000 0.999 249 I CA -0.077 61.292 61.300 0.114 0.000 1.129 249 I CB 1.409 39.456 38.000 0.078 0.000 1.288 249 I HN 0.721 nan 8.210 nan 0.000 0.444 250 H N 7.338 126.438 119.070 0.049 0.000 2.652 250 H HA 0.498 5.054 4.556 -0.000 0.000 0.298 250 H C -0.395 174.952 175.328 0.032 0.000 1.076 250 H CA -0.225 55.848 56.048 0.041 0.000 1.360 250 H CB 0.797 30.585 29.762 0.042 0.000 1.421 250 H HN 0.566 nan 8.280 nan 0.000 0.464 251 R N 0.000 120.308 120.500 -0.321 0.000 2.786 251 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 251 R CA 0.000 55.995 56.100 -0.174 0.000 0.921 251 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535