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 1pr9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELFLAGRRV LVTGAGKGIG RGTVQALHAT GARVVAVSRT QADLDSLVRE DATA SEQUENCE CPGIEPVCVD LGDWEATERA LGSVGPVDLL VNNAAVALLQ PFLEVTKEAF DATA SEQUENCE DRSFEVNLRA VIQVSQIVAR GLIARGVPGA IVNVSSQcSQ RAVTNHSVYc DATA SEQUENCE STKGALDMLT KVMALELGPH KIRVNAVNPT VVMTSMGQAT WSDPHKAKTM DATA SEQUENCE LNRIPLGKFA EVEHVVNAIL FLLSDRSGMT TGSTLPVEGG FWAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.114 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 E N 2.715 122.828 120.200 -0.144 0.000 2.467 2 E HA 0.139 4.489 4.350 0.000 0.000 0.264 2 E C 0.042 176.220 176.600 -0.703 0.000 1.020 2 E CA 0.535 56.756 56.400 -0.298 0.000 0.945 2 E CB 0.633 30.272 29.700 -0.101 0.000 0.942 2 E HN 0.746 nan 8.360 nan 0.000 0.449 3 L N 2.374 123.185 121.223 -0.687 0.000 2.993 3 L HA 0.185 4.525 4.340 0.000 0.000 0.264 3 L C -0.328 176.237 176.870 -0.509 0.000 1.154 3 L CA -0.225 54.239 54.840 -0.628 0.000 0.972 3 L CB 0.343 42.260 42.059 -0.236 0.000 1.373 3 L HN 0.468 nan 8.230 nan 0.000 0.564 4 F N -0.184 119.765 119.950 -0.001 0.000 3.071 4 F HA -0.215 4.312 4.527 0.000 0.000 0.295 4 F C 0.743 176.538 175.800 -0.009 0.000 0.919 4 F CA 0.312 58.309 58.000 -0.006 0.000 1.050 4 F CB -2.483 36.511 39.000 -0.009 0.000 1.040 4 F HN -0.001 nan 8.300 nan 0.000 0.692 5 L N -0.996 120.289 121.223 0.103 0.000 2.590 5 L HA 0.476 4.816 4.340 0.000 0.000 0.227 5 L C 1.645 178.545 176.870 0.051 0.000 1.099 5 L CA 0.416 55.292 54.840 0.060 0.000 0.872 5 L CB -0.161 41.911 42.059 0.022 0.000 1.088 5 L HN 0.331 nan 8.230 nan 0.000 0.479 6 A N 0.853 123.709 122.820 0.060 0.000 2.524 6 A HA 0.415 4.735 4.320 0.000 0.000 0.250 6 A C 1.410 179.013 177.584 0.031 0.000 1.078 6 A CA 0.876 52.934 52.037 0.035 0.000 0.761 6 A CB -0.239 18.783 19.000 0.037 0.000 1.012 6 A HN 0.575 nan 8.150 nan 0.000 0.500 7 G N 2.433 111.241 108.800 0.014 0.000 2.317 7 G HA2 -0.233 3.727 3.960 0.000 0.000 0.227 7 G HA3 -0.233 3.727 3.960 0.000 0.000 0.227 7 G C 0.544 175.453 174.900 0.014 0.000 1.042 7 G CA 0.156 45.262 45.100 0.011 0.000 0.623 7 G HN 0.945 nan 8.290 nan 0.000 0.509 8 R N 0.753 121.266 120.500 0.022 0.000 2.694 8 R HA 0.435 4.775 4.340 0.000 0.000 0.268 8 R C 0.358 176.668 176.300 0.016 0.000 1.061 8 R CA -0.304 55.808 56.100 0.020 0.000 1.133 8 R CB 0.471 30.787 30.300 0.027 0.000 1.020 8 R HN 0.438 nan 8.270 nan 0.000 0.475 9 R N 1.156 121.664 120.500 0.012 0.000 2.229 9 R HA 0.304 4.644 4.340 0.000 0.000 0.332 9 R C -1.000 175.305 176.300 0.009 0.000 0.989 9 R CA -0.413 55.693 56.100 0.010 0.000 0.842 9 R CB 0.943 31.247 30.300 0.006 0.000 1.119 9 R HN 0.357 nan 8.270 nan 0.000 0.456 10 V N 6.151 126.072 119.914 0.011 0.000 2.459 10 V HA 0.375 4.495 4.120 0.000 0.000 0.295 10 V C -0.236 175.861 176.094 0.005 0.000 1.029 10 V CA -0.927 61.378 62.300 0.008 0.000 0.874 10 V CB 1.702 33.533 31.823 0.013 0.000 0.985 10 V HN 0.674 nan 8.190 nan 0.000 0.438 11 L N 5.216 126.437 121.223 -0.002 0.000 2.282 11 L HA 0.692 5.032 4.340 0.000 0.000 0.288 11 L C -0.873 175.993 176.870 -0.006 0.000 1.033 11 L CA -0.348 54.487 54.840 -0.007 0.000 0.807 11 L CB 1.556 43.606 42.059 -0.015 0.000 1.209 11 L HN 0.507 nan 8.230 nan 0.000 0.423 12 V N 3.229 123.139 119.914 -0.006 0.000 2.409 12 V HA 0.414 4.535 4.120 0.000 0.000 0.291 12 V C 0.304 176.392 176.094 -0.010 0.000 1.020 12 V CA -0.568 61.729 62.300 -0.006 0.000 0.848 12 V CB 1.771 33.593 31.823 -0.002 0.000 0.990 12 V HN 0.854 nan 8.190 nan 0.000 0.430 13 T N 0.671 115.219 114.554 -0.011 0.000 2.918 13 T HA 0.586 4.936 4.350 0.000 0.000 0.283 13 T C 0.953 175.648 174.700 -0.009 0.000 1.001 13 T CA 0.230 62.322 62.100 -0.013 0.000 1.041 13 T CB 1.458 70.317 68.868 -0.016 0.000 1.028 13 T HN 1.940 nan 8.240 nan 0.000 0.511 14 G N 0.483 109.277 108.800 -0.009 0.000 2.338 14 G HA2 -0.030 3.930 3.960 0.000 0.000 0.296 14 G HA3 -0.030 3.930 3.960 0.000 0.000 0.296 14 G C 0.736 175.631 174.900 -0.007 0.000 1.040 14 G CA 0.089 45.185 45.100 -0.007 0.000 1.004 14 G HN 1.501 nan 8.290 nan 0.000 0.509 15 A N -0.617 122.197 122.820 -0.010 0.000 2.218 15 A HA 0.528 4.848 4.320 0.000 0.000 0.209 15 A C 2.465 180.040 177.584 -0.015 0.000 1.168 15 A CA 1.579 53.609 52.037 -0.012 0.000 0.804 15 A CB -0.155 18.837 19.000 -0.013 0.000 0.834 15 A HN 1.478 nan 8.150 nan 0.000 0.482 16 G N -0.106 108.685 108.800 -0.014 0.000 2.432 16 G HA2 0.003 3.963 3.960 0.000 0.000 0.219 16 G HA3 0.003 3.963 3.960 0.000 0.000 0.219 16 G C 0.782 175.673 174.900 -0.014 0.000 1.135 16 G CA 0.651 45.741 45.100 -0.015 0.000 0.767 16 G HN 0.516 nan 8.290 nan 0.000 0.550 17 K N -2.060 118.333 120.400 -0.012 0.000 2.466 17 K HA 0.529 4.849 4.320 0.000 0.000 0.260 17 K C 0.713 177.308 176.600 -0.009 0.000 1.011 17 K CA -0.556 55.725 56.287 -0.011 0.000 0.871 17 K CB 1.896 34.390 32.500 -0.010 0.000 1.404 17 K HN 0.193 nan 8.250 nan 0.000 0.450 18 G N 1.109 109.905 108.800 -0.008 0.000 2.634 18 G HA2 -0.355 3.605 3.960 0.000 0.000 0.309 18 G HA3 -0.355 3.605 3.960 0.000 0.000 0.309 18 G C 0.917 175.814 174.900 -0.006 0.000 1.265 18 G CA 0.670 45.766 45.100 -0.006 0.000 0.998 18 G HN 0.604 nan 8.290 nan 0.000 0.551 19 I N 1.688 122.256 120.570 -0.004 0.000 2.226 19 I HA -0.084 4.086 4.170 0.000 0.000 0.245 19 I C 3.086 179.201 176.117 -0.002 0.000 1.100 19 I CA 1.902 63.200 61.300 -0.003 0.000 1.374 19 I CB -0.704 37.297 38.000 0.001 0.000 1.057 19 I HN 0.618 nan 8.210 nan 0.000 0.413 20 G N 0.418 109.217 108.800 -0.002 0.000 2.422 20 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 20 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 20 G C 1.769 176.665 174.900 -0.005 0.000 1.146 20 G CA 0.657 45.756 45.100 -0.002 0.000 0.769 20 G HN 0.292 nan 8.290 nan 0.000 0.547 21 R N 0.224 120.718 120.500 -0.009 0.000 2.092 21 R HA 0.008 4.348 4.340 0.000 0.000 0.231 21 R C 2.657 178.951 176.300 -0.011 0.000 1.119 21 R CA 1.515 57.607 56.100 -0.013 0.000 0.970 21 R CB -0.603 29.688 30.300 -0.015 0.000 0.864 21 R HN 0.292 nan 8.270 nan 0.000 0.440 22 G N -1.053 107.741 108.800 -0.009 0.000 2.484 22 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 22 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 22 G C 1.166 176.065 174.900 -0.002 0.000 1.130 22 G CA 0.923 46.019 45.100 -0.008 0.000 0.784 22 G HN 0.324 nan 8.290 nan 0.000 0.543 23 T N 0.880 115.435 114.554 0.001 0.000 2.770 23 T HA -0.087 4.263 4.350 0.000 0.000 0.263 23 T C 2.581 177.289 174.700 0.014 0.000 1.039 23 T CA 1.098 63.202 62.100 0.007 0.000 1.142 23 T CB -0.243 68.629 68.868 0.007 0.000 0.868 23 T HN 0.046 nan 8.240 nan 0.000 0.435 24 V N 1.734 121.654 119.914 0.010 0.000 2.282 24 V HA -0.277 3.843 4.120 0.000 0.000 0.249 24 V C 2.645 178.760 176.094 0.035 0.000 1.057 24 V CA 1.822 64.131 62.300 0.015 0.000 1.032 24 V CB -0.741 31.078 31.823 -0.008 0.000 0.645 24 V HN 0.515 nan 8.190 nan 0.000 0.447 25 Q N -0.376 119.435 119.800 0.018 0.000 2.061 25 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 25 Q C 2.434 178.474 176.000 0.066 0.000 0.984 25 Q CA 1.910 57.735 55.803 0.036 0.000 0.846 25 Q CB -0.486 28.258 28.738 0.011 0.000 0.902 25 Q HN 0.679 nan 8.270 nan 0.000 0.421 26 A N 0.659 123.501 122.820 0.037 0.000 1.908 26 A HA -0.183 4.137 4.320 0.000 0.000 0.218 26 A C 2.060 179.669 177.584 0.041 0.000 1.181 26 A CA 1.260 53.316 52.037 0.031 0.000 0.627 26 A CB -0.667 18.342 19.000 0.014 0.000 0.818 26 A HN 0.297 nan 8.150 nan 0.000 0.445 27 L N -1.734 119.520 121.223 0.052 0.000 2.072 27 L HA -0.165 4.175 4.340 0.000 0.000 0.205 27 L C 2.687 179.600 176.870 0.072 0.000 1.079 27 L CA 1.511 56.380 54.840 0.050 0.000 0.752 27 L CB -0.649 41.437 42.059 0.045 0.000 0.906 27 L HN 0.624 nan 8.230 nan 0.000 0.436 28 H N 0.465 119.534 119.070 -0.001 0.000 2.290 28 H HA -0.224 4.332 4.556 0.000 0.000 0.298 28 H C 2.075 177.403 175.328 0.000 0.000 1.087 28 H CA 1.751 57.799 56.048 -0.001 0.000 1.291 28 H CB 0.275 30.035 29.762 -0.002 0.000 1.369 28 H HN 0.344 nan 8.280 nan 0.000 0.492 29 A N 0.188 123.020 122.820 0.020 0.000 2.076 29 A HA -0.164 4.156 4.320 0.000 0.000 0.220 29 A C 2.514 180.064 177.584 -0.057 0.000 1.160 29 A CA 2.197 54.213 52.037 -0.035 0.000 0.653 29 A CB -0.873 18.146 19.000 0.031 0.000 0.801 29 A HN 0.733 nan 8.150 nan 0.000 0.455 30 T N -5.668 108.864 114.554 -0.038 0.000 3.057 30 T HA 0.420 4.770 4.350 0.000 0.000 0.254 30 T C 1.349 176.025 174.700 -0.040 0.000 1.094 30 T CA 1.172 63.255 62.100 -0.028 0.000 1.088 30 T CB 0.394 69.256 68.868 -0.009 0.000 0.934 30 T HN 1.580 nan 8.240 nan 0.000 0.497 31 G N 0.840 109.597 108.800 -0.072 0.000 2.229 31 G HA2 0.110 4.070 3.960 0.000 0.000 0.189 31 G HA3 0.110 4.070 3.960 0.000 0.000 0.189 31 G C 0.309 175.187 174.900 -0.038 0.000 1.000 31 G CA -0.157 44.902 45.100 -0.069 0.000 0.663 31 G HN 1.017 nan 8.290 nan 0.000 0.493 32 A N 0.368 123.180 122.820 -0.013 0.000 2.366 32 A HA 0.743 5.063 4.320 0.000 0.000 0.249 32 A C 0.651 178.246 177.584 0.019 0.000 1.084 32 A CA 0.079 52.122 52.037 0.009 0.000 0.794 32 A CB 0.323 19.335 19.000 0.020 0.000 1.034 32 A HN 0.444 nan 8.150 nan 0.000 0.491 33 R N 0.224 120.738 120.500 0.024 0.000 2.312 33 R HA 0.520 4.860 4.340 0.000 0.000 0.311 33 R C -1.331 174.992 176.300 0.038 0.000 1.004 33 R CA -0.463 55.658 56.100 0.036 0.000 0.902 33 R CB 1.521 31.835 30.300 0.024 0.000 1.073 33 R HN 0.436 nan 8.270 nan 0.000 0.457 34 V N 3.704 123.650 119.914 0.052 0.000 2.555 34 V HA 0.324 4.445 4.120 0.000 0.000 0.302 34 V C -0.231 175.875 176.094 0.021 0.000 1.038 34 V CA -0.854 61.468 62.300 0.037 0.000 0.887 34 V CB 2.212 34.065 31.823 0.049 0.000 0.991 34 V HN 0.442 nan 8.190 nan 0.000 0.434 35 V N 3.789 123.709 119.914 0.009 0.000 2.347 35 V HA 0.706 4.826 4.120 0.000 0.000 0.280 35 V C 0.390 176.480 176.094 -0.006 0.000 1.021 35 V CA -0.480 61.819 62.300 -0.001 0.000 0.847 35 V CB 1.421 33.240 31.823 -0.006 0.000 0.990 35 V HN 0.973 nan 8.190 nan 0.000 0.444 36 A N 5.478 128.292 122.820 -0.010 0.000 2.258 36 A HA 0.779 5.099 4.320 0.000 0.000 0.316 36 A C -0.568 177.006 177.584 -0.016 0.000 1.279 36 A CA -0.439 51.589 52.037 -0.014 0.000 0.876 36 A CB 0.898 19.886 19.000 -0.019 0.000 1.170 36 A HN 0.641 nan 8.150 nan 0.000 0.520 37 V N 2.165 122.069 119.914 -0.017 0.000 2.398 37 V HA 0.780 4.900 4.120 0.000 0.000 0.286 37 V C 0.367 176.451 176.094 -0.017 0.000 1.026 37 V CA -0.139 62.150 62.300 -0.019 0.000 0.868 37 V CB 1.305 33.114 31.823 -0.023 0.000 0.982 37 V HN 0.953 nan 8.190 nan 0.000 0.443 38 S N 2.564 118.255 115.700 -0.016 0.000 2.615 38 S HA 0.462 4.932 4.470 0.000 0.000 0.269 38 S C 0.452 175.045 174.600 -0.012 0.000 1.161 38 S CA -0.632 57.560 58.200 -0.013 0.000 0.817 38 S CB 2.120 65.312 63.200 -0.013 0.000 1.131 38 S HN 0.766 nan 8.310 nan 0.000 0.467 39 R N 0.238 120.733 120.500 -0.009 0.000 2.127 39 R HA 0.176 4.516 4.340 0.000 0.000 0.217 39 R C -0.195 176.101 176.300 -0.007 0.000 1.074 39 R CA 0.924 57.020 56.100 -0.007 0.000 0.991 39 R CB -0.058 30.239 30.300 -0.004 0.000 0.895 39 R HN 0.559 nan 8.270 nan 0.000 0.450 40 T N 0.773 115.322 114.554 -0.008 0.000 2.756 40 T HA 0.052 4.402 4.350 0.000 0.000 0.290 40 T C 0.176 174.869 174.700 -0.010 0.000 0.985 40 T CA -0.446 61.648 62.100 -0.009 0.000 0.955 40 T CB 1.773 70.636 68.868 -0.009 0.000 0.930 40 T HN 0.089 nan 8.240 nan 0.000 0.451 41 Q N 4.031 123.826 119.800 -0.009 0.000 2.124 41 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 41 Q C 2.215 178.207 176.000 -0.012 0.000 0.977 41 Q CA 2.067 57.864 55.803 -0.011 0.000 0.850 41 Q CB -0.409 28.323 28.738 -0.009 0.000 0.901 41 Q HN 0.817 nan 8.270 nan 0.000 0.429 42 A N 0.304 123.118 122.820 -0.011 0.000 2.019 42 A HA -0.181 4.139 4.320 0.000 0.000 0.219 42 A C 1.664 179.239 177.584 -0.014 0.000 1.164 42 A CA 1.645 53.675 52.037 -0.012 0.000 0.644 42 A CB -0.567 18.427 19.000 -0.010 0.000 0.805 42 A HN 0.469 nan 8.150 nan 0.000 0.449 43 D N 0.200 120.591 120.400 -0.014 0.000 2.117 43 D HA -0.097 4.543 4.640 0.000 0.000 0.198 43 D C 1.915 178.202 176.300 -0.021 0.000 0.982 43 D CA 1.039 55.029 54.000 -0.017 0.000 0.828 43 D CB -0.327 40.464 40.800 -0.015 0.000 0.967 43 D HN 0.474 nan 8.370 nan 0.000 0.464 44 L N 0.861 122.072 121.223 -0.020 0.000 2.093 44 L HA -0.145 4.195 4.340 0.000 0.000 0.208 44 L C 1.966 178.821 176.870 -0.026 0.000 1.085 44 L CA 0.884 55.710 54.840 -0.024 0.000 0.755 44 L CB -0.258 41.789 42.059 -0.020 0.000 0.904 44 L HN -0.117 nan 8.230 nan 0.000 0.435 45 D N -0.207 120.180 120.400 -0.021 0.000 2.117 45 D HA -0.144 4.496 4.640 0.000 0.000 0.197 45 D C 2.424 178.709 176.300 -0.025 0.000 0.987 45 D CA 1.776 55.764 54.000 -0.021 0.000 0.829 45 D CB -0.095 40.695 40.800 -0.016 0.000 0.961 45 D HN 0.347 nan 8.370 nan 0.000 0.460 46 S N 0.340 116.025 115.700 -0.025 0.000 2.402 46 S HA -0.103 4.367 4.470 0.000 0.000 0.229 46 S C 1.952 176.529 174.600 -0.038 0.000 1.021 46 S CA 0.294 58.477 58.200 -0.027 0.000 0.974 46 S CB -0.409 62.777 63.200 -0.023 0.000 0.800 46 S HN 0.119 nan 8.310 nan 0.000 0.484 47 L N 2.839 124.036 121.223 -0.043 0.000 2.093 47 L HA 0.055 4.395 4.340 0.000 0.000 0.208 47 L C 2.496 179.317 176.870 -0.081 0.000 1.085 47 L CA 1.532 56.335 54.840 -0.061 0.000 0.755 47 L CB -0.793 41.234 42.059 -0.054 0.000 0.904 47 L HN 0.413 nan 8.230 nan 0.000 0.435 48 V N -3.555 116.321 119.914 -0.063 0.000 2.809 48 V HA -0.094 4.026 4.120 0.000 0.000 0.256 48 V C 2.499 178.556 176.094 -0.062 0.000 1.080 48 V CA 1.135 63.395 62.300 -0.067 0.000 1.102 48 V CB -0.881 30.916 31.823 -0.043 0.000 0.705 48 V HN 0.370 nan 8.190 nan 0.000 0.475 49 R N 0.735 121.205 120.500 -0.050 0.000 2.073 49 R HA -0.008 4.332 4.340 0.000 0.000 0.229 49 R C 2.429 178.699 176.300 -0.050 0.000 1.120 49 R CA 1.857 57.934 56.100 -0.039 0.000 0.967 49 R CB -0.252 30.031 30.300 -0.028 0.000 0.862 49 R HN 0.676 nan 8.270 nan 0.000 0.436 50 E N -0.523 119.638 120.200 -0.065 0.000 2.107 50 E HA -0.065 4.285 4.350 0.000 0.000 0.191 50 E C 0.229 176.751 176.600 -0.130 0.000 0.982 50 E CA 0.565 56.922 56.400 -0.071 0.000 0.809 50 E CB 0.231 29.894 29.700 -0.062 0.000 0.756 50 E HN 0.202 nan 8.360 nan 0.000 0.459 51 C N 3.374 122.535 119.300 -0.231 0.000 2.787 51 C HA 0.303 4.763 4.460 0.000 0.000 0.265 51 C C -2.332 172.391 174.990 -0.446 0.000 1.190 51 C CA -1.779 56.896 59.018 -0.572 0.000 1.616 51 C CB -0.404 26.948 27.740 -0.646 0.000 1.732 51 C HN 0.196 nan 8.230 nan 0.000 0.433 52 P HA 0.234 nan 4.420 nan 0.000 0.268 52 P C 0.894 178.247 177.300 0.089 0.000 1.204 52 P CA 1.497 64.590 63.100 -0.011 0.000 0.768 52 P CB 0.760 32.488 31.700 0.046 0.000 0.842 53 G N 2.718 111.548 108.800 0.049 0.000 2.194 53 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 53 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 53 G C 0.330 175.264 174.900 0.057 0.000 0.987 53 G CA 0.145 45.287 45.100 0.070 0.000 0.635 53 G HN 0.736 nan 8.290 nan 0.000 0.520 54 I N -0.956 119.625 120.570 0.018 0.000 3.060 54 I HA 0.637 4.807 4.170 0.000 0.000 0.285 54 I C 0.046 176.163 176.117 0.001 0.000 1.190 54 I CA -0.472 60.836 61.300 0.012 0.000 1.363 54 I CB 0.557 38.539 38.000 -0.030 0.000 1.396 54 I HN 0.171 nan 8.210 nan 0.000 0.607 55 E N 4.676 124.877 120.200 0.002 0.000 2.092 55 E HA 0.398 4.748 4.350 0.000 0.000 0.271 55 E C -2.441 174.153 176.600 -0.011 0.000 0.919 55 E CA -2.003 54.394 56.400 -0.004 0.000 0.760 55 E CB 0.956 30.655 29.700 -0.001 0.000 1.106 55 E HN 0.498 nan 8.360 nan 0.000 0.408 56 P HA 0.149 nan 4.420 nan 0.000 0.284 56 P C -0.648 176.643 177.300 -0.015 0.000 1.253 56 P CA -0.442 62.648 63.100 -0.017 0.000 0.800 56 P CB 1.225 32.914 31.700 -0.019 0.000 0.961 57 V N 2.981 122.885 119.914 -0.017 0.000 2.524 57 V HA 0.191 4.311 4.120 0.000 0.000 0.297 57 V C -0.228 175.856 176.094 -0.017 0.000 1.035 57 V CA -0.507 61.783 62.300 -0.018 0.000 0.867 57 V CB 1.988 33.799 31.823 -0.021 0.000 1.004 57 V HN 0.728 nan 8.190 nan 0.000 0.426 58 C N 6.336 125.627 119.300 -0.015 0.000 2.264 58 C HA 0.898 5.358 4.460 0.000 0.000 0.324 58 C C -0.289 174.693 174.990 -0.013 0.000 1.267 58 C CA -0.060 58.950 59.018 -0.013 0.000 1.618 58 C CB 0.077 27.811 27.740 -0.011 0.000 2.278 58 C HN 0.857 nan 8.230 nan 0.000 0.499 59 V N 5.742 125.649 119.914 -0.013 0.000 3.167 59 V HA 0.434 4.554 4.120 0.000 0.000 0.293 59 V C -1.526 174.563 176.094 -0.008 0.000 1.379 59 V CA -0.384 61.909 62.300 -0.012 0.000 1.019 59 V CB 2.216 34.027 31.823 -0.021 0.000 1.115 59 V HN 0.857 nan 8.190 nan 0.000 0.442 60 D N 4.232 124.631 120.400 -0.001 0.000 2.380 60 D HA 0.291 4.931 4.640 0.000 0.000 0.230 60 D C 0.939 177.244 176.300 0.007 0.000 1.154 60 D CA -0.040 53.963 54.000 0.005 0.000 0.859 60 D CB 1.406 42.214 40.800 0.013 0.000 1.045 60 D HN 0.545 nan 8.370 nan 0.000 0.495 61 L N 3.020 124.244 121.223 0.002 0.000 2.549 61 L HA 0.053 4.393 4.340 0.000 0.000 0.229 61 L C 2.278 179.165 176.870 0.029 0.000 1.158 61 L CA 0.606 55.445 54.840 -0.002 0.000 0.842 61 L CB 0.097 42.150 42.059 -0.011 0.000 0.952 61 L HN 0.482 nan 8.230 nan 0.000 0.452 62 G N -1.206 107.619 108.800 0.042 0.000 2.679 62 G HA2 -0.172 3.788 3.960 0.000 0.000 0.212 62 G HA3 -0.172 3.788 3.960 0.000 0.000 0.212 62 G C 0.260 175.222 174.900 0.103 0.000 1.137 62 G CA 0.055 45.198 45.100 0.071 0.000 0.787 62 G HN 0.239 nan 8.290 nan 0.000 0.534 63 D N -0.714 119.739 120.400 0.090 0.000 2.441 63 D HA 0.057 4.697 4.640 0.000 0.000 0.231 63 D C 0.813 177.202 176.300 0.148 0.000 1.073 63 D CA -1.174 52.896 54.000 0.117 0.000 0.850 63 D CB 0.249 41.094 40.800 0.075 0.000 1.062 63 D HN 0.093 nan 8.370 nan 0.000 0.524 64 W N 3.975 125.285 121.300 0.016 0.000 2.335 64 W HA -0.202 4.458 4.660 0.000 0.000 0.311 64 W C 0.774 177.300 176.519 0.011 0.000 1.213 64 W CA 1.405 58.759 57.345 0.015 0.000 1.274 64 W CB 0.215 29.686 29.460 0.018 0.000 1.148 64 W HN 0.466 nan 8.180 nan 0.000 0.498 65 E N 0.401 120.772 120.200 0.284 0.000 2.072 65 E HA -0.106 4.244 4.350 0.000 0.000 0.191 65 E C 2.383 179.017 176.600 0.056 0.000 0.985 65 E CA 1.977 58.484 56.400 0.179 0.000 0.801 65 E CB -0.911 28.886 29.700 0.161 0.000 0.750 65 E HN 0.211 nan 8.360 nan 0.000 0.452 66 A N 0.103 122.950 122.820 0.044 0.000 1.968 66 A HA -0.115 4.205 4.320 0.000 0.000 0.217 66 A C 2.280 179.847 177.584 -0.028 0.000 1.169 66 A CA 1.676 53.719 52.037 0.011 0.000 0.638 66 A CB -0.748 18.263 19.000 0.018 0.000 0.812 66 A HN 0.226 nan 8.150 nan 0.000 0.446 67 T N -0.397 114.122 114.554 -0.059 0.000 2.777 67 T HA -0.145 4.205 4.350 0.000 0.000 0.266 67 T C 1.869 176.482 174.700 -0.146 0.000 1.040 67 T CA 1.586 63.619 62.100 -0.111 0.000 1.141 67 T CB -0.188 68.583 68.868 -0.161 0.000 0.868 67 T HN 0.747 nan 8.240 nan 0.000 0.444 68 E N 0.927 121.011 120.200 -0.192 0.000 2.077 68 E HA -0.166 4.184 4.350 0.000 0.000 0.193 68 E C 2.305 178.852 176.600 -0.087 0.000 0.989 68 E CA 1.005 57.300 56.400 -0.175 0.000 0.800 68 E CB 0.027 29.619 29.700 -0.179 0.000 0.746 68 E HN 0.403 nan 8.360 nan 0.000 0.452 69 R N -0.137 120.331 120.500 -0.052 0.000 2.115 69 R HA -0.003 4.337 4.340 0.000 0.000 0.226 69 R C 2.328 178.608 176.300 -0.033 0.000 1.100 69 R CA 1.028 57.111 56.100 -0.029 0.000 0.980 69 R CB -0.141 30.154 30.300 -0.010 0.000 0.875 69 R HN 0.166 nan 8.270 nan 0.000 0.445 70 A N 0.522 123.318 122.820 -0.041 0.000 1.970 70 A HA 0.038 4.358 4.320 0.000 0.000 0.216 70 A C 1.933 179.491 177.584 -0.044 0.000 1.170 70 A CA 0.790 52.805 52.037 -0.037 0.000 0.645 70 A CB -0.001 18.978 19.000 -0.036 0.000 0.816 70 A HN 0.152 nan 8.150 nan 0.000 0.447 71 L N -1.613 119.573 121.223 -0.062 0.000 2.515 71 L HA 0.115 4.455 4.340 0.000 0.000 0.223 71 L C 2.569 179.403 176.870 -0.060 0.000 1.079 71 L CA 0.682 55.484 54.840 -0.064 0.000 0.857 71 L CB -0.458 41.549 42.059 -0.086 0.000 1.050 71 L HN 0.464 nan 8.230 nan 0.000 0.476 72 G N 0.430 109.192 108.800 -0.063 0.000 2.475 72 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 72 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 72 G C 1.408 176.286 174.900 -0.036 0.000 1.125 72 G CA 1.219 46.288 45.100 -0.052 0.000 0.755 72 G HN 0.478 nan 8.290 nan 0.000 0.565 73 S N -0.567 115.115 115.700 -0.031 0.000 2.573 73 S HA 0.328 4.798 4.470 0.000 0.000 0.244 73 S C 1.531 176.118 174.600 -0.022 0.000 0.984 73 S CA 0.320 58.506 58.200 -0.023 0.000 1.001 73 S CB 0.946 64.135 63.200 -0.018 0.000 0.788 73 S HN 0.082 nan 8.310 nan 0.000 0.456 74 V N 1.328 121.227 119.914 -0.026 0.000 2.649 74 V HA 0.366 4.486 4.120 0.000 0.000 0.248 74 V C 1.462 177.545 176.094 -0.018 0.000 1.054 74 V CA 1.857 64.143 62.300 -0.023 0.000 1.073 74 V CB -0.515 31.291 31.823 -0.028 0.000 0.699 74 V HN 1.010 nan 8.190 nan 0.000 0.463 75 G N 0.661 109.449 108.800 -0.020 0.000 2.466 75 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 75 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 75 G C -2.392 172.498 174.900 -0.016 0.000 1.237 75 G CA -0.199 44.892 45.100 -0.016 0.000 0.954 75 G HN 0.474 nan 8.290 nan 0.000 0.580 76 P HA 0.527 nan 4.420 nan 0.000 0.276 76 P C -0.662 176.633 177.300 -0.009 0.000 1.253 76 P CA 0.051 63.145 63.100 -0.011 0.000 0.766 76 P CB 1.362 33.058 31.700 -0.007 0.000 0.845 77 V N 4.012 123.919 119.914 -0.011 0.000 2.531 77 V HA 0.152 4.272 4.120 0.000 0.000 0.301 77 V C 0.757 176.847 176.094 -0.006 0.000 1.034 77 V CA -0.279 62.016 62.300 -0.009 0.000 0.865 77 V CB 1.975 33.789 31.823 -0.014 0.000 0.995 77 V HN 0.485 nan 8.190 nan 0.000 0.424 78 D N 3.410 123.809 120.400 -0.001 0.000 2.262 78 D HA 0.199 4.839 4.640 0.000 0.000 0.212 78 D C 0.200 176.501 176.300 0.002 0.000 0.964 78 D CA 0.998 54.999 54.000 0.002 0.000 0.875 78 D CB 0.919 41.724 40.800 0.008 0.000 0.996 78 D HN 0.299 nan 8.370 nan 0.000 0.497 79 L N 0.654 121.878 121.223 0.002 0.000 2.388 79 L HA 0.496 4.836 4.340 0.000 0.000 0.264 79 L C -1.250 175.619 176.870 -0.002 0.000 0.998 79 L CA -1.043 53.797 54.840 0.001 0.000 0.817 79 L CB 2.911 44.972 42.059 0.004 0.000 1.338 79 L HN -0.170 nan 8.230 nan 0.000 0.414 80 L N 2.723 123.944 121.223 -0.004 0.000 2.436 80 L HA 0.679 5.019 4.340 0.000 0.000 0.268 80 L C -1.371 175.497 176.870 -0.003 0.000 0.974 80 L CA -0.322 54.514 54.840 -0.006 0.000 0.826 80 L CB 2.179 44.232 42.059 -0.010 0.000 1.291 80 L HN 0.271 nan 8.230 nan 0.000 0.406 81 V N 4.925 124.837 119.914 -0.003 0.000 2.326 81 V HA 0.475 4.595 4.120 0.000 0.000 0.281 81 V C -0.322 175.770 176.094 -0.003 0.000 1.015 81 V CA -0.661 61.639 62.300 -0.000 0.000 0.823 81 V CB 1.206 33.031 31.823 0.003 0.000 1.009 81 V HN 0.731 nan 8.190 nan 0.000 0.436 82 N N 3.979 122.677 118.700 -0.002 0.000 2.521 82 N HA 0.133 4.873 4.740 0.000 0.000 0.236 82 N C 0.686 176.194 175.510 -0.002 0.000 1.067 82 N CA 0.087 53.134 53.050 -0.005 0.000 0.939 82 N CB 1.075 39.559 38.487 -0.005 0.000 1.201 82 N HN 0.788 nan 8.380 nan 0.000 0.511 83 N N 1.362 120.061 118.700 -0.002 0.000 2.397 83 N HA 0.064 4.804 4.740 0.000 0.000 0.190 83 N C 0.148 175.661 175.510 0.005 0.000 1.099 83 N CA -0.209 52.842 53.050 0.002 0.000 0.876 83 N CB 0.346 38.835 38.487 0.003 0.000 1.143 83 N HN 0.386 nan 8.380 nan 0.000 0.468 84 A N 0.428 123.249 122.820 0.000 0.000 2.540 84 A HA 0.540 4.860 4.320 0.000 0.000 0.239 84 A C 0.095 177.683 177.584 0.007 0.000 1.061 84 A CA 0.490 52.528 52.037 0.003 0.000 0.758 84 A CB -0.257 18.741 19.000 -0.003 0.000 0.991 84 A HN 0.509 nan 8.150 nan 0.000 0.502 85 A N 1.429 124.261 122.820 0.020 0.000 2.610 85 A HA 0.716 5.036 4.320 0.000 0.000 0.291 85 A C -0.467 177.143 177.584 0.043 0.000 1.086 85 A CA 0.093 52.151 52.037 0.035 0.000 0.677 85 A CB 0.837 19.887 19.000 0.083 0.000 1.278 85 A HN 2.269 nan 8.150 nan 0.000 0.414 86 V N -2.414 117.530 119.914 0.050 0.000 2.864 86 V HA 0.963 5.083 4.120 0.000 0.000 0.314 86 V C 0.024 176.153 176.094 0.057 0.000 1.073 86 V CA -0.352 61.965 62.300 0.027 0.000 0.956 86 V CB 1.518 33.342 31.823 0.002 0.000 1.023 86 V HN 2.147 nan 8.190 nan 0.000 0.435 87 A N 4.650 127.431 122.820 -0.065 0.000 2.360 87 A HA 0.794 5.114 4.320 0.000 0.000 0.309 87 A C -0.625 176.849 177.584 -0.183 0.000 1.311 87 A CA -0.483 51.416 52.037 -0.229 0.000 0.805 87 A CB 0.152 18.819 19.000 -0.556 0.000 1.144 87 A HN 0.928 nan 8.150 nan 0.000 0.486 88 L N 4.097 125.257 121.223 -0.106 0.000 2.283 88 L HA 0.401 4.741 4.340 0.000 0.000 0.281 88 L C -0.677 176.124 176.870 -0.115 0.000 1.033 88 L CA -0.200 54.587 54.840 -0.089 0.000 0.848 88 L CB 0.769 42.811 42.059 -0.028 0.000 1.226 88 L HN 0.543 nan 8.230 nan 0.000 0.429 89 L N 4.247 125.360 121.223 -0.183 0.000 2.289 89 L HA 0.545 4.885 4.340 0.000 0.000 0.285 89 L C -0.322 176.481 176.870 -0.111 0.000 1.049 89 L CA -0.382 54.320 54.840 -0.229 0.000 0.804 89 L CB 1.279 43.112 42.059 -0.378 0.000 1.195 89 L HN 0.638 nan 8.230 nan 0.000 0.428 90 Q N 3.439 123.209 119.800 -0.050 0.000 2.327 90 Q HA 0.345 4.685 4.340 0.000 0.000 0.265 90 Q C -2.644 173.385 176.000 0.048 0.000 0.993 90 Q CA -1.937 53.864 55.803 -0.004 0.000 0.885 90 Q CB 2.761 31.503 28.738 0.007 0.000 1.379 90 Q HN 0.323 nan 8.270 nan 0.000 0.408 91 P HA -0.079 nan 4.420 nan 0.000 0.266 91 P C 0.026 177.408 177.300 0.136 0.000 1.193 91 P CA 0.028 63.192 63.100 0.107 0.000 0.770 91 P CB 0.429 32.177 31.700 0.079 0.000 0.836 92 F N 3.027 123.015 119.950 0.064 0.000 2.120 92 F HA -0.187 4.340 4.527 0.000 0.000 0.300 92 F C 1.663 177.496 175.800 0.055 0.000 1.095 92 F CA 1.699 59.741 58.000 0.070 0.000 1.249 92 F CB -0.600 38.443 39.000 0.071 0.000 0.995 92 F HN 0.149 nan 8.300 nan 0.000 0.480 93 L N -0.282 120.923 121.223 -0.029 0.000 2.551 93 L HA -0.068 4.272 4.340 0.000 0.000 0.228 93 L C 1.348 178.132 176.870 -0.143 0.000 1.153 93 L CA 0.908 55.660 54.840 -0.148 0.000 0.851 93 L CB -0.454 41.619 42.059 0.024 0.000 0.959 93 L HN 0.199 nan 8.230 nan 0.000 0.451 94 E N -1.092 119.051 120.200 -0.095 0.000 2.538 94 E HA 0.105 4.455 4.350 0.000 0.000 0.207 94 E C 0.083 176.642 176.600 -0.068 0.000 1.002 94 E CA -0.271 56.090 56.400 -0.065 0.000 0.952 94 E CB 0.968 30.655 29.700 -0.023 0.000 1.031 94 E HN 0.064 nan 8.360 nan 0.000 0.476 95 V N 2.628 122.476 119.914 -0.110 0.000 2.655 95 V HA 0.001 4.122 4.120 0.000 0.000 0.300 95 V C 0.724 176.795 176.094 -0.039 0.000 1.044 95 V CA 0.425 62.697 62.300 -0.046 0.000 1.095 95 V CB 0.903 32.708 31.823 -0.030 0.000 0.952 95 V HN 0.272 nan 8.190 nan 0.000 0.485 96 T N 1.852 116.415 114.554 0.015 0.000 2.952 96 T HA 0.372 4.722 4.350 0.000 0.000 0.286 96 T C 0.944 175.680 174.700 0.060 0.000 1.024 96 T CA -0.716 61.392 62.100 0.013 0.000 1.029 96 T CB 1.602 70.478 68.868 0.013 0.000 1.094 96 T HN 0.577 nan 8.240 nan 0.000 0.515 97 K N 0.328 120.744 120.400 0.027 0.000 2.044 97 K HA -0.219 4.101 4.320 0.000 0.000 0.210 97 K C 1.820 178.496 176.600 0.128 0.000 1.049 97 K CA 2.040 58.355 56.287 0.046 0.000 0.927 97 K CB -0.216 32.282 32.500 -0.003 0.000 0.713 97 K HN 0.694 nan 8.250 nan 0.000 0.443 98 E N 0.110 120.365 120.200 0.091 0.000 2.077 98 E HA -0.134 4.216 4.350 0.000 0.000 0.193 98 E C 1.784 178.455 176.600 0.118 0.000 0.989 98 E CA 1.350 57.806 56.400 0.094 0.000 0.800 98 E CB -0.200 29.533 29.700 0.054 0.000 0.746 98 E HN 0.445 nan 8.360 nan 0.000 0.452 99 A N 0.210 123.099 122.820 0.116 0.000 1.898 99 A HA -0.144 4.176 4.320 0.000 0.000 0.216 99 A C 2.082 179.772 177.584 0.176 0.000 1.181 99 A CA 1.114 53.218 52.037 0.111 0.000 0.620 99 A CB -0.823 18.227 19.000 0.083 0.000 0.819 99 A HN 0.336 nan 8.150 nan 0.000 0.442 100 F N 1.328 121.344 119.950 0.109 0.000 2.043 100 F HA -0.269 4.258 4.527 0.000 0.000 0.297 100 F C 1.942 177.890 175.800 0.247 0.000 1.121 100 F CA 2.413 60.533 58.000 0.201 0.000 1.199 100 F CB -0.204 38.878 39.000 0.137 0.000 0.968 100 F HN 0.243 nan 8.300 nan 0.000 0.478 101 D N -0.054 120.604 120.400 0.429 0.000 2.104 101 D HA -0.227 4.413 4.640 0.000 0.000 0.194 101 D C 2.269 178.670 176.300 0.169 0.000 0.994 101 D CA 1.697 55.882 54.000 0.308 0.000 0.830 101 D CB -0.535 40.401 40.800 0.226 0.000 0.959 101 D HN 0.257 nan 8.370 nan 0.000 0.452 102 R N 0.701 121.274 120.500 0.122 0.000 2.081 102 R HA -0.063 4.277 4.340 0.000 0.000 0.235 102 R C 2.184 178.501 176.300 0.028 0.000 1.131 102 R CA 1.613 57.756 56.100 0.071 0.000 0.960 102 R CB -0.237 30.094 30.300 0.052 0.000 0.856 102 R HN -0.051 nan 8.270 nan 0.000 0.436 103 S N -0.185 115.510 115.700 -0.008 0.000 2.356 103 S HA -0.091 4.379 4.470 0.000 0.000 0.223 103 S C 1.560 176.007 174.600 -0.254 0.000 1.032 103 S CA 1.439 59.560 58.200 -0.131 0.000 1.005 103 S CB -0.331 62.760 63.200 -0.182 0.000 0.867 103 S HN 0.299 nan 8.310 nan 0.000 0.449 104 F N 1.752 121.573 119.950 -0.216 0.000 2.325 104 F HA -0.006 4.521 4.527 0.000 0.000 0.299 104 F C 2.369 178.135 175.800 -0.056 0.000 1.090 104 F CA 0.824 58.710 58.000 -0.191 0.000 1.392 104 F CB -0.258 38.545 39.000 -0.328 0.000 1.053 104 F HN 0.235 nan 8.300 nan 0.000 0.521 105 E N -0.473 119.801 120.200 0.124 0.000 2.152 105 E HA -0.130 4.220 4.350 0.000 0.000 0.192 105 E C 2.236 178.888 176.600 0.086 0.000 0.983 105 E CA 1.205 57.681 56.400 0.126 0.000 0.818 105 E CB -0.112 29.662 29.700 0.123 0.000 0.758 105 E HN 0.208 nan 8.360 nan 0.000 0.467 106 V N 1.548 121.481 119.914 0.031 0.000 2.426 106 V HA -0.124 3.996 4.120 0.000 0.000 0.242 106 V C 1.469 177.552 176.094 -0.018 0.000 1.036 106 V CA 1.326 63.633 62.300 0.012 0.000 1.044 106 V CB -0.298 31.525 31.823 0.001 0.000 0.688 106 V HN 0.189 nan 8.190 nan 0.000 0.462 107 N N -0.362 118.290 118.700 -0.080 0.000 2.459 107 N HA -0.006 4.734 4.740 0.000 0.000 0.181 107 N C 1.211 176.661 175.510 -0.100 0.000 1.046 107 N CA 0.878 53.854 53.050 -0.122 0.000 0.904 107 N CB 0.392 38.731 38.487 -0.246 0.000 0.964 107 N HN 0.395 nan 8.380 nan 0.000 0.444 108 L N -1.083 120.113 121.223 -0.044 0.000 2.658 108 L HA 0.308 4.648 4.340 0.000 0.000 0.222 108 L C 1.847 178.776 176.870 0.098 0.000 1.033 108 L CA 0.337 55.194 54.840 0.028 0.000 0.949 108 L CB -0.168 41.939 42.059 0.081 0.000 1.698 108 L HN -0.230 nan 8.230 nan 0.000 0.498 109 R N 0.064 120.651 120.500 0.145 0.000 2.081 109 R HA -0.072 4.268 4.340 0.000 0.000 0.235 109 R C 2.005 178.431 176.300 0.210 0.000 1.131 109 R CA 1.495 57.727 56.100 0.220 0.000 0.960 109 R CB -0.211 30.243 30.300 0.257 0.000 0.856 109 R HN 0.467 nan 8.270 nan 0.000 0.436 110 A N 0.125 123.020 122.820 0.125 0.000 1.972 110 A HA -0.104 4.216 4.320 0.000 0.000 0.219 110 A C 2.189 179.779 177.584 0.010 0.000 1.169 110 A CA 1.470 53.534 52.037 0.045 0.000 0.635 110 A CB -0.388 18.624 19.000 0.020 0.000 0.810 110 A HN 0.227 nan 8.150 nan 0.000 0.446 111 V N 0.088 120.020 119.914 0.030 0.000 2.358 111 V HA -0.252 3.868 4.120 0.000 0.000 0.246 111 V C 2.388 178.496 176.094 0.024 0.000 1.047 111 V CA 1.933 64.243 62.300 0.015 0.000 1.035 111 V CB -0.646 31.187 31.823 0.017 0.000 0.658 111 V HN 0.581 nan 8.190 nan 0.000 0.452 112 I N -0.351 120.259 120.570 0.067 0.000 2.142 112 I HA -0.313 3.857 4.170 0.000 0.000 0.240 112 I C 2.662 178.796 176.117 0.029 0.000 1.078 112 I CA 1.916 63.266 61.300 0.085 0.000 1.343 112 I CB -0.410 37.690 38.000 0.168 0.000 1.046 112 I HN 0.353 nan 8.210 nan 0.000 0.405 113 Q N 0.708 120.487 119.800 -0.035 0.000 2.030 113 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 113 Q C 2.348 178.220 176.000 -0.214 0.000 0.986 113 Q CA 2.261 57.885 55.803 -0.297 0.000 0.843 113 Q CB 0.031 28.346 28.738 -0.704 0.000 0.904 113 Q HN 0.354 nan 8.270 nan 0.000 0.420 114 V N 0.330 120.155 119.914 -0.149 0.000 2.427 114 V HA -0.224 3.896 4.120 0.000 0.000 0.248 114 V C 2.277 178.327 176.094 -0.074 0.000 1.051 114 V CA 1.862 64.094 62.300 -0.113 0.000 1.048 114 V CB -0.485 31.290 31.823 -0.080 0.000 0.666 114 V HN 0.320 nan 8.190 nan 0.000 0.456 115 S N -0.596 115.075 115.700 -0.048 0.000 2.382 115 S HA -0.257 4.213 4.470 0.000 0.000 0.228 115 S C 2.002 176.584 174.600 -0.030 0.000 1.027 115 S CA 1.465 59.649 58.200 -0.026 0.000 0.991 115 S CB -0.292 62.906 63.200 -0.005 0.000 0.823 115 S HN 0.656 nan 8.310 nan 0.000 0.469 116 Q N 0.465 120.245 119.800 -0.033 0.000 2.096 116 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 116 Q C 2.116 178.087 176.000 -0.047 0.000 0.982 116 Q CA 1.301 57.088 55.803 -0.028 0.000 0.850 116 Q CB -0.336 28.395 28.738 -0.011 0.000 0.901 116 Q HN 0.516 nan 8.270 nan 0.000 0.422 117 I N -0.310 120.217 120.570 -0.070 0.000 2.226 117 I HA -0.256 3.914 4.170 0.000 0.000 0.245 117 I C 2.112 178.197 176.117 -0.053 0.000 1.100 117 I CA 0.847 62.105 61.300 -0.070 0.000 1.374 117 I CB -0.127 37.817 38.000 -0.095 0.000 1.057 117 I HN 0.053 nan 8.210 nan 0.000 0.413 118 V N 0.768 120.653 119.914 -0.048 0.000 2.379 118 V HA -0.219 3.901 4.120 0.000 0.000 0.245 118 V C 2.638 178.710 176.094 -0.036 0.000 1.044 118 V CA 1.826 64.103 62.300 -0.037 0.000 1.036 118 V CB -0.868 30.937 31.823 -0.030 0.000 0.664 118 V HN 0.469 nan 8.190 nan 0.000 0.453 119 A N 0.035 122.833 122.820 -0.037 0.000 1.930 119 A HA -0.216 4.104 4.320 0.000 0.000 0.217 119 A C 2.343 179.885 177.584 -0.070 0.000 1.175 119 A CA 1.721 53.730 52.037 -0.047 0.000 0.627 119 A CB -0.471 18.503 19.000 -0.042 0.000 0.815 119 A HN 0.494 nan 8.150 nan 0.000 0.443 120 R N -0.792 119.670 120.500 -0.063 0.000 2.091 120 R HA -0.118 4.223 4.340 0.000 0.000 0.238 120 R C 2.310 178.576 176.300 -0.058 0.000 1.136 120 R CA 1.309 57.369 56.100 -0.067 0.000 0.959 120 R CB -0.604 29.668 30.300 -0.048 0.000 0.856 120 R HN 0.532 nan 8.270 nan 0.000 0.437 121 G N 0.408 109.181 108.800 -0.044 0.000 2.422 121 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 121 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 121 G C 1.364 176.246 174.900 -0.031 0.000 1.140 121 G CA 0.303 45.383 45.100 -0.034 0.000 0.775 121 G HN 0.130 nan 8.290 nan 0.000 0.545 122 L N -0.055 121.147 121.223 -0.035 0.000 2.093 122 L HA 0.067 4.407 4.340 0.000 0.000 0.208 122 L C 2.757 179.610 176.870 -0.029 0.000 1.085 122 L CA 0.545 55.370 54.840 -0.024 0.000 0.755 122 L CB -0.267 41.782 42.059 -0.016 0.000 0.904 122 L HN 0.164 nan 8.230 nan 0.000 0.435 123 I N -0.112 120.418 120.570 -0.066 0.000 2.226 123 I HA -0.275 3.895 4.170 0.000 0.000 0.245 123 I C 2.752 178.845 176.117 -0.040 0.000 1.100 123 I CA 1.197 62.444 61.300 -0.089 0.000 1.374 123 I CB -0.392 37.467 38.000 -0.234 0.000 1.057 123 I HN 0.189 nan 8.210 nan 0.000 0.413 124 A N 0.717 123.513 122.820 -0.040 0.000 1.972 124 A HA -0.180 4.140 4.320 0.000 0.000 0.219 124 A C 2.268 179.846 177.584 -0.010 0.000 1.169 124 A CA 1.480 53.504 52.037 -0.022 0.000 0.635 124 A CB -0.491 18.496 19.000 -0.022 0.000 0.810 124 A HN 0.362 nan 8.150 nan 0.000 0.446 125 R N -1.429 119.065 120.500 -0.010 0.000 2.297 125 R HA 0.242 4.582 4.340 0.000 0.000 0.197 125 R C 1.167 177.470 176.300 0.004 0.000 0.943 125 R CA 0.510 56.609 56.100 -0.003 0.000 1.038 125 R CB -0.067 30.230 30.300 -0.005 0.000 0.957 125 R HN 0.615 nan 8.270 nan 0.000 0.484 126 G N 1.472 110.278 108.800 0.010 0.000 2.295 126 G HA2 -0.248 3.712 3.960 0.000 0.000 0.287 126 G HA3 -0.248 3.712 3.960 0.000 0.000 0.287 126 G C 0.061 174.975 174.900 0.022 0.000 1.055 126 G CA 0.466 45.581 45.100 0.025 0.000 0.922 126 G HN 0.287 nan 8.290 nan 0.000 0.503 127 V N -3.307 116.618 119.914 0.018 0.000 2.960 127 V HA 0.987 5.107 4.120 0.000 0.000 0.315 127 V C -1.857 174.250 176.094 0.023 0.000 1.087 127 V CA -2.304 60.006 62.300 0.016 0.000 0.982 127 V CB 2.254 34.081 31.823 0.007 0.000 1.039 127 V HN 0.165 nan 8.190 nan 0.000 0.437 128 P HA 0.677 nan 4.420 nan 0.000 0.276 128 P C -0.131 177.180 177.300 0.018 0.000 1.252 128 P CA 0.224 63.339 63.100 0.024 0.000 0.802 128 P CB 1.631 33.343 31.700 0.019 0.000 1.035 129 G N -1.146 107.665 108.800 0.018 0.000 2.619 129 G HA2 0.662 4.622 3.960 0.000 0.000 0.305 129 G HA3 0.662 4.622 3.960 0.000 0.000 0.305 129 G C -2.127 172.778 174.900 0.007 0.000 1.330 129 G CA -0.307 44.799 45.100 0.011 0.000 0.789 129 G HN 0.642 nan 8.290 nan 0.000 0.487 130 A N -0.758 122.063 122.820 0.001 0.000 2.547 130 A HA 0.776 5.096 4.320 0.000 0.000 0.297 130 A C -1.448 176.133 177.584 -0.004 0.000 1.056 130 A CA -0.468 51.566 52.037 -0.005 0.000 0.688 130 A CB 1.200 20.189 19.000 -0.019 0.000 1.282 130 A HN 0.805 nan 8.150 nan 0.000 0.400 131 I N 1.667 122.236 120.570 -0.002 0.000 2.498 131 I HA 0.504 4.675 4.170 0.000 0.000 0.290 131 I C -0.901 175.218 176.117 0.003 0.000 1.032 131 I CA -1.022 60.278 61.300 0.001 0.000 1.073 131 I CB 2.152 40.154 38.000 0.004 0.000 1.251 131 I HN 0.339 nan 8.210 nan 0.000 0.426 132 V N 5.414 125.330 119.914 0.004 0.000 2.448 132 V HA 0.388 4.508 4.120 0.000 0.000 0.295 132 V C -0.361 175.739 176.094 0.010 0.000 1.025 132 V CA -0.795 61.511 62.300 0.010 0.000 0.859 132 V CB 1.764 33.594 31.823 0.012 0.000 0.988 132 V HN 0.607 nan 8.190 nan 0.000 0.431 133 N N 3.157 121.866 118.700 0.015 0.000 2.422 133 N HA 0.369 5.109 4.740 0.000 0.000 0.266 133 N C -0.505 175.012 175.510 0.012 0.000 1.007 133 N CA -0.303 52.754 53.050 0.011 0.000 0.941 133 N CB 2.006 40.501 38.487 0.013 0.000 1.115 133 N HN 0.408 nan 8.380 nan 0.000 0.492 134 V N 1.701 121.619 119.914 0.007 0.000 2.387 134 V HA 0.137 4.258 4.120 0.000 0.000 0.260 134 V C 1.071 177.166 176.094 0.001 0.000 1.054 134 V CA -0.001 62.303 62.300 0.007 0.000 0.967 134 V CB 0.512 32.340 31.823 0.009 0.000 1.036 134 V HN 0.640 nan 8.190 nan 0.000 0.481 135 S N 3.704 119.407 115.700 0.006 0.000 2.626 135 S HA 0.714 5.185 4.470 0.000 0.000 0.243 135 S C 0.200 174.802 174.600 0.003 0.000 1.116 135 S CA 0.174 58.372 58.200 -0.003 0.000 1.089 135 S CB 1.487 64.708 63.200 0.034 0.000 1.180 135 S HN 0.813 nan 8.310 nan 0.000 0.523 136 S N -0.956 114.761 115.700 0.028 0.000 2.552 136 S HA 0.251 4.721 4.470 0.000 0.000 0.272 136 S C 0.243 174.900 174.600 0.096 0.000 1.150 136 S CA -0.143 58.078 58.200 0.035 0.000 0.849 136 S CB 1.161 64.397 63.200 0.060 0.000 1.113 136 S HN 0.749 nan 8.310 nan 0.000 0.458 137 Q N 1.038 120.829 119.800 -0.015 0.000 2.217 137 Q HA -0.186 4.154 4.340 0.000 0.000 0.209 137 Q C 1.780 177.981 176.000 0.336 0.000 0.988 137 Q CA 2.427 58.264 55.803 0.058 0.000 0.878 137 Q CB -0.518 28.051 28.738 -0.282 0.000 0.909 137 Q HN 0.835 nan 8.270 nan 0.000 0.424 138 c N 0.578 119.271 118.600 0.155 0.000 2.524 138 c HA 0.347 4.917 4.570 0.000 0.000 0.301 138 c C 2.351 176.519 174.090 0.130 0.000 1.296 138 c CA 0.038 56.462 56.329 0.158 0.000 1.683 138 c CB -1.360 41.235 42.510 0.141 0.000 1.764 138 c HN 0.569 nan 8.230 nan 0.000 0.597 139 S N 0.200 115.992 115.700 0.154 0.000 2.474 139 S HA -0.097 4.374 4.470 0.000 0.000 0.235 139 S C 1.579 176.207 174.600 0.046 0.000 0.997 139 S CA 1.122 59.370 58.200 0.081 0.000 0.949 139 S CB -0.450 62.814 63.200 0.107 0.000 0.766 139 S HN 0.870 nan 8.310 nan 0.000 0.517 140 Q N -0.573 119.262 119.800 0.058 0.000 2.157 140 Q HA 0.326 4.666 4.340 0.000 0.000 0.235 140 Q C -0.497 175.464 176.000 -0.065 0.000 0.803 140 Q CA -0.184 55.537 55.803 -0.137 0.000 0.967 140 Q CB 0.923 29.311 28.738 -0.584 0.000 1.150 140 Q HN 0.230 nan 8.270 nan 0.000 0.482 141 R N 0.686 121.246 120.500 0.100 0.000 2.532 141 R HA 0.570 4.910 4.340 0.000 0.000 0.297 141 R C -0.896 175.493 176.300 0.148 0.000 0.984 141 R CA -0.439 55.756 56.100 0.158 0.000 0.884 141 R CB 1.593 32.113 30.300 0.367 0.000 1.182 141 R HN 0.050 nan 8.270 nan 0.000 0.442 142 A N 2.434 125.324 122.820 0.117 0.000 2.445 142 A HA 0.452 4.772 4.320 0.000 0.000 0.242 142 A C -0.059 177.597 177.584 0.120 0.000 1.075 142 A CA -0.121 51.984 52.037 0.112 0.000 0.777 142 A CB 0.535 19.587 19.000 0.086 0.000 1.013 142 A HN 0.388 nan 8.150 nan 0.000 0.493 143 V N 1.826 121.804 119.914 0.107 0.000 2.709 143 V HA 0.338 4.458 4.120 0.000 0.000 0.308 143 V C 0.310 176.491 176.094 0.145 0.000 1.062 143 V CA -0.675 61.662 62.300 0.061 0.000 0.901 143 V CB 1.979 33.693 31.823 -0.182 0.000 1.003 143 V HN 0.996 nan 8.190 nan 0.000 0.425 144 T N 4.229 118.878 114.554 0.158 0.000 2.946 144 T HA 0.117 4.467 4.350 0.000 0.000 0.311 144 T C 0.899 175.783 174.700 0.307 0.000 1.063 144 T CA 0.418 62.633 62.100 0.191 0.000 1.139 144 T CB -0.096 68.857 68.868 0.141 0.000 0.994 144 T HN 0.856 nan 8.240 nan 0.000 0.547 145 N N 0.368 119.217 118.700 0.248 0.000 2.909 145 N HA -0.166 4.574 4.740 0.000 0.000 0.242 145 N C -0.152 175.453 175.510 0.158 0.000 0.975 145 N CA 1.027 54.186 53.050 0.181 0.000 0.921 145 N CB -1.293 37.246 38.487 0.086 0.000 1.112 145 N HN 0.762 nan 8.380 nan 0.000 0.581 146 H N -1.214 117.936 119.070 0.134 0.000 2.475 146 H HA 0.318 4.874 4.556 0.000 0.000 0.276 146 H C 1.508 176.961 175.328 0.209 0.000 1.126 146 H CA 0.437 56.593 56.048 0.182 0.000 1.023 146 H CB 0.343 30.243 29.762 0.230 0.000 1.669 146 H HN 0.328 nan 8.280 nan 0.000 0.573 147 S N -0.831 115.042 115.700 0.289 0.000 2.356 147 S HA -0.165 4.306 4.470 0.000 0.000 0.223 147 S C 2.067 176.830 174.600 0.271 0.000 1.032 147 S CA 1.471 59.839 58.200 0.281 0.000 1.005 147 S CB -0.718 62.694 63.200 0.353 0.000 0.867 147 S HN 0.180 nan 8.310 nan 0.000 0.449 148 V N 0.702 120.770 119.914 0.256 0.000 2.307 148 V HA -0.096 4.024 4.120 0.000 0.000 0.245 148 V C 2.303 178.449 176.094 0.086 0.000 1.045 148 V CA 1.955 64.384 62.300 0.215 0.000 1.024 148 V CB -1.090 30.845 31.823 0.186 0.000 0.651 148 V HN 0.605 nan 8.190 nan 0.000 0.449 149 Y N 0.484 120.777 120.300 -0.012 0.000 2.145 149 Y HA -0.297 4.253 4.550 0.000 0.000 0.286 149 Y C 2.580 178.476 175.900 -0.007 0.000 1.145 149 Y CA 1.929 59.998 58.100 -0.051 0.000 1.148 149 Y CB -0.710 37.745 38.460 -0.008 0.000 0.981 149 Y HN 0.245 nan 8.280 nan 0.000 0.507 150 c N -0.453 118.202 118.600 0.092 0.000 2.425 150 c HA -0.140 4.430 4.570 0.000 0.000 0.277 150 c C 2.889 176.966 174.090 -0.021 0.000 1.280 150 c CA 1.467 57.806 56.329 0.017 0.000 1.744 150 c CB -1.350 41.256 42.510 0.160 0.000 1.989 150 c HN 0.628 nan 8.230 nan 0.000 0.491 151 S N 0.981 116.713 115.700 0.053 0.000 2.382 151 S HA -0.176 4.294 4.470 0.000 0.000 0.228 151 S C 2.046 176.663 174.600 0.028 0.000 1.027 151 S CA 1.990 60.265 58.200 0.125 0.000 0.991 151 S CB -0.663 62.731 63.200 0.322 0.000 0.823 151 S HN 0.906 nan 8.310 nan 0.000 0.469 152 T N 0.607 114.968 114.554 -0.322 0.000 2.788 152 T HA -0.013 4.337 4.350 0.000 0.000 0.268 152 T C 1.686 176.217 174.700 -0.282 0.000 1.044 152 T CA 0.827 62.595 62.100 -0.554 0.000 1.139 152 T CB -0.191 68.159 68.868 -0.863 0.000 0.867 152 T HN 0.105 nan 8.240 nan 0.000 0.454 153 K N 1.257 121.474 120.400 -0.304 0.000 2.167 153 K HA 0.190 4.510 4.320 0.000 0.000 0.203 153 K C 2.650 179.204 176.600 -0.078 0.000 1.052 153 K CA 1.188 57.347 56.287 -0.213 0.000 0.956 153 K CB -1.149 31.177 32.500 -0.289 0.000 0.735 153 K HN 0.544 nan 8.250 nan 0.000 0.451 154 G N 1.278 110.052 108.800 -0.044 0.000 2.418 154 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 154 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 154 G C 1.698 176.613 174.900 0.026 0.000 1.158 154 G CA 1.094 46.198 45.100 0.005 0.000 0.771 154 G HN 0.356 nan 8.290 nan 0.000 0.545 155 A N 0.257 123.107 122.820 0.050 0.000 1.933 155 A HA 0.073 4.393 4.320 0.000 0.000 0.218 155 A C 2.329 179.942 177.584 0.048 0.000 1.175 155 A CA 1.603 53.691 52.037 0.084 0.000 0.628 155 A CB -0.354 18.761 19.000 0.192 0.000 0.814 155 A HN 0.407 nan 8.150 nan 0.000 0.444 156 L N -0.088 121.139 121.223 0.007 0.000 2.056 156 L HA -0.107 4.233 4.340 0.000 0.000 0.207 156 L C 1.600 178.482 176.870 0.019 0.000 1.078 156 L CA 2.247 57.088 54.840 0.002 0.000 0.749 156 L CB -0.578 41.459 42.059 -0.037 0.000 0.901 156 L HN 0.296 nan 8.230 nan 0.000 0.433 157 D N -0.852 119.561 120.400 0.022 0.000 2.123 157 D HA -0.242 4.398 4.640 0.000 0.000 0.196 157 D C 2.111 178.430 176.300 0.032 0.000 0.992 157 D CA 1.513 55.535 54.000 0.036 0.000 0.833 157 D CB -0.134 40.688 40.800 0.037 0.000 0.954 157 D HN 0.264 nan 8.370 nan 0.000 0.455 158 M N 0.102 119.720 119.600 0.029 0.000 2.200 158 M HA -0.002 4.478 4.480 0.000 0.000 0.265 158 M C 1.795 178.116 176.300 0.035 0.000 1.066 158 M CA 0.759 56.077 55.300 0.030 0.000 1.127 158 M CB -0.436 32.182 32.600 0.031 0.000 1.379 158 M HN 0.061 nan 8.290 nan 0.000 0.420 159 L N -0.528 120.719 121.223 0.040 0.000 2.042 159 L HA -0.167 4.173 4.340 0.000 0.000 0.210 159 L C 1.969 178.862 176.870 0.038 0.000 1.076 159 L CA 2.116 56.982 54.840 0.043 0.000 0.749 159 L CB -1.284 40.805 42.059 0.049 0.000 0.893 159 L HN 0.332 nan 8.230 nan 0.000 0.432 160 T N -0.217 114.358 114.554 0.035 0.000 2.699 160 T HA -0.243 4.107 4.350 0.000 0.000 0.268 160 T C 1.861 176.581 174.700 0.033 0.000 1.036 160 T CA 2.087 64.207 62.100 0.034 0.000 1.147 160 T CB -0.198 68.692 68.868 0.036 0.000 0.862 160 T HN 0.406 nan 8.240 nan 0.000 0.446 161 K N 0.391 120.811 120.400 0.032 0.000 2.103 161 K HA 0.011 4.331 4.320 0.000 0.000 0.204 161 K C 2.310 178.927 176.600 0.029 0.000 1.052 161 K CA 0.816 57.120 56.287 0.029 0.000 0.945 161 K CB -0.212 32.303 32.500 0.026 0.000 0.722 161 K HN 0.177 nan 8.250 nan 0.000 0.443 162 V N 1.451 121.384 119.914 0.031 0.000 2.453 162 V HA -0.217 3.903 4.120 0.000 0.000 0.247 162 V C 2.205 178.321 176.094 0.037 0.000 1.048 162 V CA 1.527 63.847 62.300 0.033 0.000 1.049 162 V CB -0.444 31.400 31.823 0.035 0.000 0.672 162 V HN 0.306 nan 8.190 nan 0.000 0.457 163 M N 0.311 119.934 119.600 0.038 0.000 2.080 163 M HA -0.192 4.288 4.480 0.000 0.000 0.260 163 M C 2.446 178.770 176.300 0.041 0.000 1.068 163 M CA 2.311 57.635 55.300 0.040 0.000 1.109 163 M CB -0.629 31.993 32.600 0.036 0.000 1.342 163 M HN 0.401 nan 8.290 nan 0.000 0.405 164 A N 0.247 123.088 122.820 0.035 0.000 1.908 164 A HA -0.199 4.121 4.320 0.000 0.000 0.218 164 A C 2.106 179.708 177.584 0.031 0.000 1.181 164 A CA 1.744 53.800 52.037 0.031 0.000 0.627 164 A CB -0.900 18.116 19.000 0.027 0.000 0.818 164 A HN 0.485 nan 8.150 nan 0.000 0.445 165 L N -0.211 121.030 121.223 0.030 0.000 2.027 165 L HA -0.112 4.228 4.340 0.000 0.000 0.206 165 L C 2.108 178.998 176.870 0.032 0.000 1.074 165 L CA 2.485 57.340 54.840 0.026 0.000 0.745 165 L CB -0.512 41.561 42.059 0.023 0.000 0.898 165 L HN 0.497 nan 8.230 nan 0.000 0.433 166 E N -0.772 119.456 120.200 0.046 0.000 2.230 166 E HA -0.045 4.305 4.350 0.000 0.000 0.192 166 E C 2.047 178.712 176.600 0.109 0.000 0.987 166 E CA 0.822 57.261 56.400 0.065 0.000 0.841 166 E CB 0.020 29.759 29.700 0.065 0.000 0.783 166 E HN 0.521 nan 8.360 nan 0.000 0.481 167 L N -0.225 121.058 121.223 0.100 0.000 2.554 167 L HA 0.175 4.515 4.340 0.000 0.000 0.225 167 L C 2.310 179.247 176.870 0.113 0.000 1.104 167 L CA 0.133 55.064 54.840 0.152 0.000 0.866 167 L CB -0.058 42.058 42.059 0.096 0.000 1.047 167 L HN 0.143 nan 8.230 nan 0.000 0.468 168 G N 1.914 110.745 108.800 0.051 0.000 2.469 168 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 168 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 168 G C -0.651 174.236 174.900 -0.022 0.000 1.150 168 G CA 0.701 45.812 45.100 0.017 0.000 0.763 168 G HN 0.320 nan 8.290 nan 0.000 0.561 169 P HA -0.028 nan 4.420 nan 0.000 0.225 169 P C 0.882 178.002 177.300 -0.299 0.000 1.148 169 P CA 0.798 63.778 63.100 -0.200 0.000 0.779 169 P CB 0.034 31.563 31.700 -0.285 0.000 0.780 170 H N -0.418 118.654 119.070 0.004 0.000 2.519 170 H HA 0.227 4.783 4.556 0.000 0.000 0.289 170 H C 0.400 175.729 175.328 0.002 0.000 1.040 170 H CA 0.035 56.084 56.048 0.003 0.000 1.165 170 H CB -0.015 29.749 29.762 0.004 0.000 1.462 170 H HN 0.116 nan 8.280 nan 0.000 0.555 171 K N 0.592 121.031 120.400 0.066 0.000 3.069 171 K HA -0.167 4.153 4.320 0.000 0.000 0.267 171 K C -0.343 176.286 176.600 0.048 0.000 1.082 171 K CA 0.525 56.837 56.287 0.042 0.000 0.782 171 K CB -1.814 30.704 32.500 0.031 0.000 1.230 171 K HN 0.381 nan 8.250 nan 0.000 0.488 172 I N 1.544 122.151 120.570 0.063 0.000 2.330 172 I HA 0.210 4.380 4.170 0.000 0.000 0.289 172 I C 0.651 176.786 176.117 0.031 0.000 1.001 172 I CA -0.600 60.727 61.300 0.044 0.000 1.193 172 I CB 1.138 39.169 38.000 0.052 0.000 1.345 172 I HN -0.007 nan 8.210 nan 0.000 0.461 173 R N 4.824 125.333 120.500 0.014 0.000 2.457 173 R HA 0.729 5.069 4.340 0.000 0.000 0.284 173 R C -1.079 175.225 176.300 0.007 0.000 1.024 173 R CA -0.728 55.376 56.100 0.006 0.000 1.025 173 R CB 1.987 32.280 30.300 -0.011 0.000 1.063 173 R HN 0.346 nan 8.270 nan 0.000 0.493 174 V N 3.028 122.949 119.914 0.012 0.000 2.569 174 V HA 0.379 4.499 4.120 0.000 0.000 0.301 174 V C -0.673 175.433 176.094 0.020 0.000 1.044 174 V CA -0.955 61.355 62.300 0.016 0.000 0.874 174 V CB 1.692 33.529 31.823 0.022 0.000 1.002 174 V HN 0.800 nan 8.190 nan 0.000 0.424 175 N N 2.100 120.812 118.700 0.021 0.000 2.357 175 N HA 0.833 5.573 4.740 0.000 0.000 0.284 175 N C -0.736 174.796 175.510 0.037 0.000 1.236 175 N CA -0.422 52.648 53.050 0.032 0.000 0.774 175 N CB 2.882 41.387 38.487 0.030 0.000 1.534 175 N HN 0.786 nan 8.380 nan 0.000 0.478 176 A N 0.332 123.183 122.820 0.052 0.000 2.356 176 A HA 0.735 5.055 4.320 0.000 0.000 0.323 176 A C -0.279 177.340 177.584 0.058 0.000 1.119 176 A CA -0.647 51.421 52.037 0.052 0.000 0.790 176 A CB 0.977 20.014 19.000 0.063 0.000 1.273 176 A HN 0.411 nan 8.150 nan 0.000 0.452 177 V N -0.581 119.357 119.914 0.040 0.000 2.628 177 V HA 0.740 4.860 4.120 0.000 0.000 0.306 177 V C -0.923 175.169 176.094 -0.002 0.000 1.045 177 V CA -0.910 61.404 62.300 0.022 0.000 0.905 177 V CB 1.590 33.422 31.823 0.015 0.000 0.997 177 V HN 0.732 nan 8.190 nan 0.000 0.436 178 N N 4.550 123.213 118.700 -0.061 0.000 2.804 178 N HA 0.539 5.279 4.740 0.000 0.000 0.251 178 N C -3.040 172.331 175.510 -0.232 0.000 1.250 178 N CA -1.081 51.904 53.050 -0.107 0.000 0.820 178 N CB 1.686 40.127 38.487 -0.078 0.000 1.156 178 N HN 0.556 nan 8.380 nan 0.000 0.512 179 P HA 0.169 nan 4.420 nan 0.000 0.279 179 P C 0.483 177.647 177.300 -0.227 0.000 1.252 179 P CA -0.384 62.610 63.100 -0.176 0.000 0.811 179 P CB 0.951 32.592 31.700 -0.098 0.000 1.035 180 T N 0.134 114.532 114.554 -0.260 0.000 2.801 180 T HA 0.176 4.526 4.350 0.000 0.000 0.324 180 T C 0.083 174.568 174.700 -0.358 0.000 1.088 180 T CA -0.564 61.333 62.100 -0.338 0.000 0.975 180 T CB 0.068 68.765 68.868 -0.285 0.000 1.316 180 T HN 0.066 nan 8.240 nan 0.000 0.533 181 V N 1.732 121.288 119.914 -0.597 0.000 2.694 181 V HA 0.212 4.332 4.120 0.000 0.000 0.306 181 V C 0.063 175.905 176.094 -0.421 0.000 1.054 181 V CA 0.053 61.917 62.300 -0.725 0.000 1.161 181 V CB 0.701 31.593 31.823 -1.551 0.000 0.916 181 V HN 0.573 nan 8.190 nan 0.000 0.490 182 V N 6.072 125.832 119.914 -0.257 0.000 2.540 182 V HA 0.309 4.429 4.120 0.000 0.000 0.302 182 V C 0.376 176.429 176.094 -0.068 0.000 1.035 182 V CA -0.686 61.555 62.300 -0.099 0.000 0.873 182 V CB 1.898 33.691 31.823 -0.049 0.000 0.992 182 V HN 0.773 nan 8.190 nan 0.000 0.428 183 M N 3.706 123.304 119.600 -0.004 0.000 2.915 183 M HA 0.097 4.577 4.480 0.000 0.000 0.206 183 M C 1.135 177.444 176.300 0.014 0.000 1.271 183 M CA 0.102 55.412 55.300 0.017 0.000 1.122 183 M CB -1.154 31.487 32.600 0.069 0.000 1.655 183 M HN 0.967 nan 8.290 nan 0.000 0.434 184 T N -2.478 112.076 114.554 -0.000 0.000 2.640 184 T HA 0.045 4.395 4.350 0.000 0.000 0.316 184 T C 1.599 176.300 174.700 0.001 0.000 1.036 184 T CA 0.297 62.397 62.100 -0.000 0.000 1.009 184 T CB 0.410 69.274 68.868 -0.006 0.000 1.017 184 T HN 0.482 nan 8.240 nan 0.000 0.530 185 S N 0.579 116.277 115.700 -0.004 0.000 2.383 185 S HA -0.247 4.223 4.470 0.000 0.000 0.229 185 S C 2.170 176.762 174.600 -0.014 0.000 1.030 185 S CA 1.675 59.870 58.200 -0.008 0.000 1.002 185 S CB -0.944 62.248 63.200 -0.013 0.000 0.829 185 S HN 0.748 nan 8.310 nan 0.000 0.467 186 M N 1.429 121.020 119.600 -0.016 0.000 2.175 186 M HA 0.067 4.547 4.480 0.000 0.000 0.264 186 M C 2.124 178.425 176.300 0.000 0.000 1.063 186 M CA 1.809 57.092 55.300 -0.029 0.000 1.119 186 M CB -0.721 31.858 32.600 -0.035 0.000 1.377 186 M HN 0.487 nan 8.290 nan 0.000 0.415 187 G N -0.513 108.301 108.800 0.023 0.000 2.430 187 G HA2 -0.167 3.794 3.960 0.000 0.000 0.216 187 G HA3 -0.167 3.794 3.960 0.000 0.000 0.216 187 G C 1.325 176.300 174.900 0.124 0.000 1.146 187 G CA 0.259 45.418 45.100 0.099 0.000 0.793 187 G HN 0.540 nan 8.290 nan 0.000 0.537 188 Q N -0.194 119.636 119.800 0.050 0.000 2.311 188 Q HA 0.223 4.563 4.340 0.000 0.000 0.203 188 Q C 2.697 178.698 176.000 0.002 0.000 0.954 188 Q CA 0.618 56.447 55.803 0.044 0.000 0.885 188 Q CB -0.040 28.717 28.738 0.032 0.000 0.963 188 Q HN 0.456 nan 8.270 nan 0.000 0.471 189 A N -0.002 122.801 122.820 -0.029 0.000 2.172 189 A HA -0.114 4.206 4.320 0.000 0.000 0.216 189 A C 1.782 179.282 177.584 -0.140 0.000 1.154 189 A CA 1.666 53.659 52.037 -0.072 0.000 0.701 189 A CB -0.175 18.778 19.000 -0.079 0.000 0.789 189 A HN 0.481 nan 8.150 nan 0.000 0.465 190 T N -7.246 107.197 114.554 -0.185 0.000 3.105 190 T HA 0.079 4.429 4.350 0.000 0.000 0.257 190 T C 0.625 174.942 174.700 -0.638 0.000 0.949 190 T CA 0.011 61.827 62.100 -0.473 0.000 0.959 190 T CB -0.255 68.261 68.868 -0.587 0.000 1.205 190 T HN 0.478 nan 8.240 nan 0.000 0.496 191 W N 2.963 124.214 121.300 -0.082 0.000 2.570 191 W HA 0.514 5.174 4.660 0.000 0.000 0.410 191 W C 1.552 178.067 176.519 -0.006 0.000 0.889 191 W CA -0.477 56.825 57.345 -0.073 0.000 2.386 191 W CB 0.389 29.736 29.460 -0.187 0.000 1.228 191 W HN 0.259 nan 8.180 nan 0.000 0.692 192 S N -1.458 114.308 115.700 0.110 0.000 2.446 192 S HA -0.101 4.369 4.470 0.000 0.000 0.225 192 S C 0.606 175.261 174.600 0.091 0.000 1.016 192 S CA 0.332 58.591 58.200 0.099 0.000 0.943 192 S CB -0.136 63.091 63.200 0.046 0.000 0.786 192 S HN 0.212 nan 8.310 nan 0.000 0.508 193 D N 3.289 123.725 120.400 0.060 0.000 2.358 193 D HA 0.219 4.859 4.640 0.000 0.000 0.258 193 D C -1.743 174.615 176.300 0.098 0.000 1.223 193 D CA -2.268 51.771 54.000 0.066 0.000 0.886 193 D CB 1.017 41.843 40.800 0.043 0.000 1.120 193 D HN -0.088 nan 8.370 nan 0.000 0.482 194 P HA -0.232 nan 4.420 nan 0.000 0.218 194 P C 0.821 178.208 177.300 0.146 0.000 1.150 194 P CA 1.701 64.873 63.100 0.120 0.000 0.841 194 P CB -0.025 31.737 31.700 0.103 0.000 0.784 195 H N -1.160 117.966 119.070 0.093 0.000 2.384 195 H HA 0.116 4.673 4.556 0.000 0.000 0.300 195 H C 1.929 177.340 175.328 0.139 0.000 1.057 195 H CA 1.225 57.329 56.048 0.094 0.000 1.370 195 H CB -0.577 29.225 29.762 0.067 0.000 1.417 195 H HN -0.194 nan 8.280 nan 0.000 0.527 196 K N 0.621 120.617 120.400 -0.672 0.000 2.057 196 K HA -0.049 4.271 4.320 0.000 0.000 0.207 196 K C 2.331 179.015 176.600 0.140 0.000 1.049 196 K CA 1.020 57.038 56.287 -0.448 0.000 0.931 196 K CB -0.429 31.875 32.500 -0.328 0.000 0.714 196 K HN 0.438 nan 8.250 nan 0.000 0.440 197 A N 1.545 124.512 122.820 0.246 0.000 1.883 197 A HA -0.215 4.105 4.320 0.000 0.000 0.217 197 A C 2.062 179.801 177.584 0.259 0.000 1.186 197 A CA 1.859 54.150 52.037 0.422 0.000 0.624 197 A CB -0.409 18.843 19.000 0.419 0.000 0.822 197 A HN 0.136 nan 8.150 nan 0.000 0.444 198 K N 0.036 120.525 120.400 0.148 0.000 2.074 198 K HA -0.143 4.177 4.320 0.000 0.000 0.209 198 K C 2.206 178.871 176.600 0.108 0.000 1.048 198 K CA 2.200 58.544 56.287 0.096 0.000 0.926 198 K CB -1.078 31.486 32.500 0.106 0.000 0.713 198 K HN 0.701 nan 8.250 nan 0.000 0.444 199 T N -1.978 112.663 114.554 0.145 0.000 2.881 199 T HA -0.166 4.184 4.350 0.000 0.000 0.270 199 T C 1.941 176.740 174.700 0.165 0.000 1.068 199 T CA 1.459 63.651 62.100 0.153 0.000 1.131 199 T CB -0.166 68.807 68.868 0.174 0.000 0.871 199 T HN 0.182 nan 8.240 nan 0.000 0.479 200 M N 0.077 119.786 119.600 0.183 0.000 2.248 200 M HA 0.245 4.725 4.480 0.000 0.000 0.265 200 M C 1.833 178.236 176.300 0.172 0.000 1.079 200 M CA 0.875 56.286 55.300 0.185 0.000 1.150 200 M CB -0.399 32.224 32.600 0.038 0.000 1.366 200 M HN 0.126 nan 8.290 nan 0.000 0.433 201 L N 1.178 122.434 121.223 0.056 0.000 2.043 201 L HA -0.239 4.101 4.340 0.000 0.000 0.212 201 L C 1.899 178.750 176.870 -0.031 0.000 1.075 201 L CA 1.801 56.571 54.840 -0.116 0.000 0.752 201 L CB -1.813 40.114 42.059 -0.221 0.000 0.891 201 L HN 0.396 nan 8.230 nan 0.000 0.432 202 N N -0.531 118.178 118.700 0.014 0.000 2.443 202 N HA -0.132 4.608 4.740 0.000 0.000 0.184 202 N C 1.625 177.144 175.510 0.014 0.000 1.037 202 N CA 0.607 53.664 53.050 0.012 0.000 0.896 202 N CB -0.113 38.391 38.487 0.028 0.000 0.959 202 N HN 0.353 nan 8.380 nan 0.000 0.442 203 R N 0.097 120.629 120.500 0.054 0.000 2.334 203 R HA 0.274 4.614 4.340 0.000 0.000 0.216 203 R C 0.030 176.345 176.300 0.025 0.000 0.905 203 R CA 0.000 56.103 56.100 0.005 0.000 1.064 203 R CB 0.560 30.867 30.300 0.012 0.000 1.046 203 R HN 0.176 nan 8.270 nan 0.000 0.508 204 I N 2.286 122.901 120.570 0.074 0.000 2.307 204 I HA 0.180 4.350 4.170 0.000 0.000 0.287 204 I C -1.668 174.444 176.117 -0.008 0.000 1.054 204 I CA -2.187 59.153 61.300 0.066 0.000 1.218 204 I CB 1.709 39.749 38.000 0.066 0.000 1.398 204 I HN -0.295 nan 8.210 nan 0.000 0.475 205 P HA -0.187 nan 4.420 nan 0.000 0.217 205 P C 1.524 178.799 177.300 -0.042 0.000 1.151 205 P CA 1.452 64.534 63.100 -0.032 0.000 0.849 205 P CB 0.234 31.917 31.700 -0.029 0.000 0.787 206 L N -2.623 118.570 121.223 -0.050 0.000 2.610 206 L HA 0.145 4.485 4.340 0.000 0.000 0.232 206 L C 1.356 178.180 176.870 -0.078 0.000 1.149 206 L CA 0.647 55.447 54.840 -0.066 0.000 0.872 206 L CB -1.150 40.857 42.059 -0.086 0.000 0.992 206 L HN 0.144 nan 8.230 nan 0.000 0.447 207 G N 1.813 110.564 108.800 -0.082 0.000 2.249 207 G HA2 -0.311 3.649 3.960 0.000 0.000 0.273 207 G HA3 -0.311 3.649 3.960 0.000 0.000 0.273 207 G C 0.135 174.934 174.900 -0.168 0.000 1.036 207 G CA 0.982 46.015 45.100 -0.111 0.000 0.824 207 G HN 0.575 nan 8.290 nan 0.000 0.504 208 K N -1.859 118.429 120.400 -0.187 0.000 2.579 208 K HA 0.739 5.059 4.320 0.000 0.000 0.284 208 K C -0.735 175.749 176.600 -0.192 0.000 0.990 208 K CA -1.428 54.712 56.287 -0.245 0.000 0.880 208 K CB 1.000 33.424 32.500 -0.127 0.000 1.488 208 K HN -0.072 nan 8.250 nan 0.000 0.425 209 F N 1.127 121.033 119.950 -0.073 0.000 2.375 209 F HA 0.491 5.018 4.527 0.000 0.000 0.313 209 F C 0.981 176.738 175.800 -0.071 0.000 1.176 209 F CA -0.503 57.436 58.000 -0.101 0.000 1.142 209 F CB 0.748 39.688 39.000 -0.100 0.000 1.275 209 F HN 0.772 nan 8.300 nan 0.000 0.544 210 A N 0.701 123.612 122.820 0.152 0.000 2.340 210 A HA 0.449 4.769 4.320 0.000 0.000 0.268 210 A C -0.092 177.617 177.584 0.208 0.000 1.100 210 A CA -0.669 51.443 52.037 0.124 0.000 0.803 210 A CB 0.087 19.109 19.000 0.037 0.000 1.043 210 A HN 0.614 nan 8.150 nan 0.000 0.488 211 E N 1.341 121.773 120.200 0.388 0.000 2.283 211 E HA 0.235 4.585 4.350 0.000 0.000 0.267 211 E C 1.198 177.824 176.600 0.043 0.000 1.045 211 E CA -0.705 55.774 56.400 0.132 0.000 0.884 211 E CB 0.990 30.659 29.700 -0.051 0.000 1.106 211 E HN 0.271 nan 8.360 nan 0.000 0.408 212 V N 1.443 121.350 119.914 -0.011 0.000 2.317 212 V HA -0.323 3.797 4.120 0.000 0.000 0.251 212 V C 2.360 178.420 176.094 -0.057 0.000 1.065 212 V CA 2.529 64.815 62.300 -0.023 0.000 1.049 212 V CB -0.509 31.299 31.823 -0.025 0.000 0.651 212 V HN 0.777 nan 8.190 nan 0.000 0.450 213 E N -0.896 119.220 120.200 -0.141 0.000 2.085 213 E HA -0.255 4.095 4.350 0.000 0.000 0.194 213 E C 2.220 178.711 176.600 -0.182 0.000 0.994 213 E CA 1.456 57.744 56.400 -0.187 0.000 0.801 213 E CB -0.113 29.420 29.700 -0.278 0.000 0.743 213 E HN 0.738 nan 8.360 nan 0.000 0.453 214 H N -0.426 118.633 119.070 -0.020 0.000 2.352 214 H HA -0.108 4.448 4.556 0.000 0.000 0.299 214 H C 2.336 177.647 175.328 -0.028 0.000 1.097 214 H CA 1.564 57.595 56.048 -0.029 0.000 1.311 214 H CB -0.346 29.394 29.762 -0.036 0.000 1.377 214 H HN 0.150 nan 8.280 nan 0.000 0.504 215 V N 0.665 120.633 119.914 0.089 0.000 2.307 215 V HA -0.185 3.936 4.120 0.000 0.000 0.245 215 V C 2.853 178.964 176.094 0.028 0.000 1.045 215 V CA 1.206 63.530 62.300 0.041 0.000 1.024 215 V CB -0.682 31.153 31.823 0.020 0.000 0.651 215 V HN 0.162 nan 8.190 nan 0.000 0.449 216 V N 0.775 120.696 119.914 0.012 0.000 2.332 216 V HA -0.269 3.851 4.120 0.000 0.000 0.248 216 V C 2.386 178.494 176.094 0.023 0.000 1.055 216 V CA 2.177 64.483 62.300 0.010 0.000 1.038 216 V CB -0.896 30.924 31.823 -0.005 0.000 0.651 216 V HN 0.569 nan 8.190 nan 0.000 0.450 217 N N 0.535 119.247 118.700 0.019 0.000 2.104 217 N HA -0.145 4.595 4.740 0.000 0.000 0.190 217 N C 1.892 177.443 175.510 0.067 0.000 1.024 217 N CA 1.773 54.842 53.050 0.032 0.000 0.853 217 N CB -0.528 37.969 38.487 0.016 0.000 1.008 217 N HN 0.508 nan 8.380 nan 0.000 0.424 218 A N 1.091 123.949 122.820 0.063 0.000 1.902 218 A HA -0.048 4.272 4.320 0.000 0.000 0.217 218 A C 2.361 180.021 177.584 0.126 0.000 1.181 218 A CA 0.820 52.916 52.037 0.098 0.000 0.623 218 A CB -0.621 18.414 19.000 0.059 0.000 0.818 218 A HN 0.215 nan 8.150 nan 0.000 0.443 219 I N -0.448 120.167 120.570 0.074 0.000 2.163 219 I HA -0.285 3.885 4.170 0.000 0.000 0.243 219 I C 2.392 178.543 176.117 0.057 0.000 1.085 219 I CA 1.299 62.632 61.300 0.055 0.000 1.347 219 I CB -0.342 37.677 38.000 0.032 0.000 1.044 219 I HN 0.288 nan 8.210 nan 0.000 0.408 220 L N -0.457 120.804 121.223 0.063 0.000 2.083 220 L HA -0.233 4.107 4.340 0.000 0.000 0.209 220 L C 2.516 179.429 176.870 0.072 0.000 1.083 220 L CA 1.390 56.260 54.840 0.049 0.000 0.752 220 L CB -0.540 41.544 42.059 0.041 0.000 0.899 220 L HN 0.216 nan 8.230 nan 0.000 0.433 221 F N 0.406 120.339 119.950 -0.027 0.000 2.134 221 F HA -0.226 4.301 4.527 0.000 0.000 0.299 221 F C 2.130 177.918 175.800 -0.020 0.000 1.097 221 F CA 1.467 59.448 58.000 -0.031 0.000 1.264 221 F CB 0.029 39.014 39.000 -0.024 0.000 1.001 221 F HN -0.112 nan 8.300 nan 0.000 0.479 222 L N -0.087 121.100 121.223 -0.060 0.000 2.291 222 L HA -0.146 4.195 4.340 0.000 0.000 0.214 222 L C 2.112 178.902 176.870 -0.134 0.000 1.120 222 L CA 0.493 55.244 54.840 -0.149 0.000 0.799 222 L CB -0.413 41.647 42.059 0.002 0.000 0.925 222 L HN 0.278 nan 8.230 nan 0.000 0.446 223 L N -1.043 120.129 121.223 -0.086 0.000 2.209 223 L HA 0.000 4.340 4.340 0.000 0.000 0.207 223 L C 1.665 178.483 176.870 -0.086 0.000 1.094 223 L CA 0.085 54.888 54.840 -0.062 0.000 0.790 223 L CB -0.131 41.913 42.059 -0.025 0.000 0.932 223 L HN 0.292 nan 8.230 nan 0.000 0.447 224 S N -1.209 114.410 115.700 -0.135 0.000 2.614 224 S HA 0.020 4.490 4.470 0.000 0.000 0.265 224 S C 0.769 175.273 174.600 -0.160 0.000 1.303 224 S CA -0.662 57.457 58.200 -0.134 0.000 1.000 224 S CB 0.996 64.092 63.200 -0.174 0.000 0.935 224 S HN 0.102 nan 8.310 nan 0.000 0.551 225 D N 0.755 121.118 120.400 -0.061 0.000 2.351 225 D HA -0.028 4.613 4.640 0.000 0.000 0.216 225 D C 1.630 177.889 176.300 -0.068 0.000 0.968 225 D CA 0.511 54.509 54.000 -0.004 0.000 0.899 225 D CB -0.160 40.751 40.800 0.186 0.000 0.907 225 D HN 0.375 nan 8.370 nan 0.000 0.514 226 R N 0.556 120.959 120.500 -0.163 0.000 2.200 226 R HA -0.045 4.295 4.340 0.000 0.000 0.234 226 R C 1.394 177.536 176.300 -0.263 0.000 1.127 226 R CA 0.466 56.477 56.100 -0.147 0.000 0.989 226 R CB -0.650 29.602 30.300 -0.081 0.000 0.869 226 R HN 0.140 nan 8.270 nan 0.000 0.459 227 S N -1.836 113.591 115.700 -0.455 0.000 2.526 227 S HA 0.270 4.740 4.470 0.000 0.000 0.245 227 S C 1.390 175.874 174.600 -0.192 0.000 1.103 227 S CA -0.189 57.739 58.200 -0.454 0.000 1.095 227 S CB 0.774 63.471 63.200 -0.840 0.000 0.826 227 S HN 0.254 nan 8.310 nan 0.000 0.468 228 G N 1.598 110.334 108.800 -0.106 0.000 2.479 228 G HA2 -0.087 3.873 3.960 0.000 0.000 0.220 228 G HA3 -0.087 3.873 3.960 0.000 0.000 0.220 228 G C 0.999 175.883 174.900 -0.026 0.000 1.115 228 G CA 0.543 45.615 45.100 -0.048 0.000 0.757 228 G HN 0.541 nan 8.290 nan 0.000 0.560 229 M N 1.210 120.800 119.600 -0.018 0.000 2.589 229 M HA 0.203 4.683 4.480 0.000 0.000 0.344 229 M C -0.381 175.922 176.300 0.006 0.000 1.168 229 M CA 0.258 55.559 55.300 0.001 0.000 0.956 229 M CB 0.484 33.092 32.600 0.013 0.000 1.370 229 M HN -0.139 nan 8.290 nan 0.000 0.518 230 T N 0.575 115.123 114.554 -0.010 0.000 2.770 230 T HA 0.499 4.849 4.350 0.000 0.000 0.283 230 T C -0.126 174.574 174.700 -0.000 0.000 0.988 230 T CA -0.072 62.032 62.100 0.006 0.000 0.957 230 T CB 1.961 70.838 68.868 0.015 0.000 0.930 230 T HN 0.157 nan 8.240 nan 0.000 0.443 231 T N 1.162 115.725 114.554 0.015 0.000 2.885 231 T HA 0.544 4.894 4.350 0.000 0.000 0.322 231 T C 0.777 175.493 174.700 0.027 0.000 1.387 231 T CA 0.612 62.722 62.100 0.016 0.000 1.041 231 T CB 1.006 69.881 68.868 0.011 0.000 1.287 231 T HN 0.960 nan 8.240 nan 0.000 0.491 232 G N 2.025 110.843 108.800 0.029 0.000 2.155 232 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 232 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 232 G C 0.268 175.194 174.900 0.044 0.000 0.983 232 G CA 0.923 46.044 45.100 0.034 0.000 0.676 232 G HN 1.598 nan 8.290 nan 0.000 0.528 233 S N -0.544 115.187 115.700 0.052 0.000 2.687 233 S HA 0.779 5.249 4.470 0.000 0.000 0.283 233 S C 0.127 174.783 174.600 0.092 0.000 1.170 233 S CA 0.592 58.835 58.200 0.072 0.000 1.008 233 S CB 1.999 65.246 63.200 0.078 0.000 1.026 233 S HN 1.453 nan 8.310 nan 0.000 0.541 234 T N 0.819 115.451 114.554 0.131 0.000 2.912 234 T HA 0.438 4.788 4.350 0.000 0.000 0.326 234 T C -0.408 174.417 174.700 0.208 0.000 1.080 234 T CA -0.623 61.587 62.100 0.183 0.000 1.000 234 T CB 0.132 69.162 68.868 0.271 0.000 1.008 234 T HN 0.669 nan 8.240 nan 0.000 0.473 235 L N 6.113 127.412 121.223 0.126 0.000 2.325 235 L HA 0.384 4.724 4.340 0.000 0.000 0.284 235 L C -2.110 174.741 176.870 -0.031 0.000 1.089 235 L CA -2.230 52.656 54.840 0.075 0.000 0.836 235 L CB 1.014 43.119 42.059 0.078 0.000 1.184 235 L HN 0.432 nan 8.230 nan 0.000 0.444 236 P HA 0.081 nan 4.420 nan 0.000 0.280 236 P C -0.700 176.446 177.300 -0.256 0.000 1.244 236 P CA -0.200 62.662 63.100 -0.396 0.000 0.784 236 P CB 1.642 33.031 31.700 -0.519 0.000 0.913 237 V N 3.329 123.076 119.914 -0.279 0.000 2.572 237 V HA 0.138 4.258 4.120 0.000 0.000 0.274 237 V C 0.396 176.349 176.094 -0.235 0.000 1.075 237 V CA -0.150 62.034 62.300 -0.195 0.000 1.237 237 V CB -0.161 31.595 31.823 -0.111 0.000 1.517 237 V HN 0.560 nan 8.190 nan 0.000 0.616 238 E N 0.128 120.161 120.200 -0.278 0.000 2.758 238 E HA 0.396 4.746 4.350 0.000 0.000 0.215 238 E C 1.289 177.813 176.600 -0.126 0.000 0.985 238 E CA 0.110 56.357 56.400 -0.256 0.000 1.102 238 E CB 0.523 29.971 29.700 -0.420 0.000 1.042 238 E HN 0.459 nan 8.360 nan 0.000 0.480 239 G N 0.459 109.182 108.800 -0.128 0.000 2.187 239 G HA2 -0.148 3.812 3.960 0.000 0.000 0.261 239 G HA3 -0.148 3.812 3.960 0.000 0.000 0.261 239 G C 1.078 175.953 174.900 -0.042 0.000 1.000 239 G CA 0.557 45.603 45.100 -0.090 0.000 0.718 239 G HN 1.438 nan 8.290 nan 0.000 0.519 240 G N -1.870 106.909 108.800 -0.035 0.000 2.159 240 G HA2 -0.155 3.805 3.960 0.000 0.000 0.227 240 G HA3 -0.155 3.805 3.960 0.000 0.000 0.227 240 G C 0.901 175.840 174.900 0.064 0.000 0.986 240 G CA 0.870 45.973 45.100 0.006 0.000 0.651 240 G HN 1.416 nan 8.290 nan 0.000 0.523 241 F N 0.326 120.236 119.950 -0.067 0.000 2.161 241 F HA 0.037 4.564 4.527 0.000 0.000 0.300 241 F C 2.155 178.044 175.800 0.150 0.000 1.089 241 F CA 2.356 60.357 58.000 0.001 0.000 1.282 241 F CB -0.027 38.941 39.000 -0.053 0.000 1.010 241 F HN 0.272 nan 8.300 nan 0.000 0.485 242 W N 0.216 121.604 121.300 0.146 0.000 2.595 242 W HA 0.125 4.785 4.660 0.000 0.000 0.257 242 W C 2.343 178.843 176.519 -0.033 0.000 1.267 242 W CA 0.820 58.206 57.345 0.068 0.000 1.300 242 W CB -1.456 28.058 29.460 0.090 0.000 1.120 242 W HN 0.128 nan 8.180 nan 0.000 0.618 243 A N -0.718 122.203 122.820 0.168 0.000 2.169 243 A HA 0.103 4.423 4.320 0.000 0.000 0.212 243 A C 1.038 178.619 177.584 -0.004 0.000 1.153 243 A CA 1.155 53.235 52.037 0.073 0.000 0.756 243 A CB -0.720 18.313 19.000 0.054 0.000 0.813 243 A HN 0.158 nan 8.150 nan 0.000 0.471 244 C N 0.000 119.259 119.300 -0.069 0.000 2.653 244 C HA 0.000 4.460 4.460 0.000 0.000 0.325 244 C CA 0.000 58.959 59.018 -0.099 0.000 1.963 244 C CB 0.000 27.683 27.740 -0.095 0.000 2.134 244 C HN 0.000 nan 8.230 nan 0.000 0.568