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 3d3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELFLAGRRV LVTGAGKGIG RGTVQALHAT GARVVAVSRT QADLDSLVRE DATA SEQUENCE CPGIEPVCVD LGDWEATERA LGSVGPVDLL VNNAAVALLQ PFLEVTKEAF DATA SEQUENCE DRSFEVNLRA VIQVSQIVAR GLIARGVPGA IVNVSSQXSQ 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 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 E N 4.239 124.319 120.200 -0.200 0.000 2.299 2 E HA 0.185 4.489 4.350 -0.077 0.000 0.272 2 E C -0.293 175.999 176.600 -0.514 0.000 1.043 2 E CA 0.119 56.243 56.400 -0.460 0.000 0.895 2 E CB 0.643 29.877 29.700 -0.777 0.000 1.011 2 E HN 0.827 nan 8.360 nan 0.000 0.432 3 L N 4.458 125.490 121.223 -0.318 0.000 2.509 3 L HA 0.117 4.411 4.340 -0.077 0.000 0.222 3 L C 0.094 176.973 176.870 0.015 0.000 1.123 3 L CA -0.064 54.721 54.840 -0.091 0.000 0.856 3 L CB -0.389 41.662 42.059 -0.014 0.000 0.985 3 L HN 0.687 nan 8.230 nan 0.000 0.456 4 F N -0.936 119.016 119.950 0.004 0.000 3.027 4 F HA -0.260 4.220 4.527 -0.078 0.000 0.276 4 F C 1.058 176.854 175.800 -0.007 0.000 0.967 4 F CA 0.208 58.206 58.000 -0.004 0.000 0.929 4 F CB -2.161 36.835 39.000 -0.006 0.000 0.873 4 F HN 0.019 nan 8.300 nan 0.000 0.787 5 L N -0.543 120.721 121.223 0.068 0.000 2.513 5 L HA 0.340 4.635 4.340 -0.077 0.000 0.222 5 L C 1.809 178.697 176.870 0.031 0.000 1.096 5 L CA 0.460 55.328 54.840 0.046 0.000 0.857 5 L CB -0.209 41.862 42.059 0.020 0.000 1.026 5 L HN 0.389 nan 8.230 nan 0.000 0.469 6 A N 0.391 123.223 122.820 0.020 0.000 2.565 6 A HA 0.334 4.608 4.320 -0.077 0.000 0.237 6 A C 1.519 179.117 177.584 0.023 0.000 1.053 6 A CA 0.809 52.850 52.037 0.007 0.000 0.755 6 A CB -0.302 18.696 19.000 -0.004 0.000 0.980 6 A HN 0.591 nan 8.150 nan 0.000 0.506 7 G N 2.000 110.803 108.800 0.007 0.000 2.257 7 G HA2 -0.302 3.612 3.960 -0.077 0.000 0.267 7 G HA3 -0.302 3.612 3.960 -0.077 0.000 0.267 7 G C 0.538 175.446 174.900 0.014 0.000 0.984 7 G CA 0.879 45.985 45.100 0.009 0.000 0.626 7 G HN 0.981 nan 8.290 nan 0.000 0.540 8 R N 0.046 120.557 120.500 0.020 0.000 2.582 8 R HA 0.531 4.825 4.340 -0.077 0.000 0.271 8 R C 0.576 176.885 176.300 0.014 0.000 1.078 8 R CA -0.542 55.569 56.100 0.018 0.000 1.127 8 R CB 0.661 30.976 30.300 0.025 0.000 1.038 8 R HN 0.254 nan 8.270 nan 0.000 0.500 9 R N 1.723 122.229 120.500 0.010 0.000 2.229 9 R HA 0.259 4.553 4.340 -0.077 0.000 0.328 9 R C -1.210 175.094 176.300 0.008 0.000 1.009 9 R CA -0.333 55.772 56.100 0.009 0.000 0.864 9 R CB 0.854 31.157 30.300 0.005 0.000 1.085 9 R HN 0.330 nan 8.270 nan 0.000 0.453 10 V N 6.516 126.436 119.914 0.010 0.000 2.409 10 V HA 0.337 4.411 4.120 -0.077 0.000 0.291 10 V C -0.312 175.785 176.094 0.006 0.000 1.020 10 V CA -0.891 61.414 62.300 0.009 0.000 0.848 10 V CB 1.569 33.401 31.823 0.014 0.000 0.990 10 V HN 0.690 nan 8.190 nan 0.000 0.430 11 L N 5.641 126.863 121.223 -0.001 0.000 2.289 11 L HA 0.719 5.013 4.340 -0.077 0.000 0.285 11 L C -0.843 176.024 176.870 -0.005 0.000 1.049 11 L CA -0.291 54.545 54.840 -0.006 0.000 0.804 11 L CB 1.534 43.584 42.059 -0.015 0.000 1.195 11 L HN 0.497 nan 8.230 nan 0.000 0.428 12 V N 3.389 123.301 119.914 -0.005 0.000 2.444 12 V HA 0.418 4.492 4.120 -0.077 0.000 0.294 12 V C 0.244 176.333 176.094 -0.009 0.000 1.022 12 V CA -0.523 61.775 62.300 -0.003 0.000 0.850 12 V CB 1.851 33.675 31.823 0.002 0.000 0.992 12 V HN 0.873 nan 8.190 nan 0.000 0.426 13 T N 0.668 115.216 114.554 -0.010 0.000 2.934 13 T HA 0.598 4.902 4.350 -0.077 0.000 0.283 13 T C 0.978 175.674 174.700 -0.008 0.000 1.005 13 T CA 0.210 62.302 62.100 -0.013 0.000 1.041 13 T CB 1.498 70.356 68.868 -0.017 0.000 1.042 13 T HN 1.927 nan 8.240 nan 0.000 0.505 14 G N 0.408 109.203 108.800 -0.008 0.000 2.356 14 G HA2 -0.074 3.841 3.960 -0.077 0.000 0.296 14 G HA3 -0.074 3.841 3.960 -0.077 0.000 0.296 14 G C 0.862 175.759 174.900 -0.005 0.000 1.022 14 G CA 0.171 45.268 45.100 -0.005 0.000 0.961 14 G HN 1.507 nan 8.290 nan 0.000 0.510 15 A N -0.605 122.210 122.820 -0.009 0.000 2.167 15 A HA 0.422 4.697 4.320 -0.077 0.000 0.214 15 A C 2.538 180.114 177.584 -0.013 0.000 1.151 15 A CA 1.808 53.839 52.037 -0.010 0.000 0.735 15 A CB -0.275 18.717 19.000 -0.012 0.000 0.802 15 A HN 1.484 nan 8.150 nan 0.000 0.467 16 G N -0.499 108.294 108.800 -0.012 0.000 2.422 16 G HA2 0.043 3.957 3.960 -0.077 0.000 0.218 16 G HA3 0.043 3.957 3.960 -0.077 0.000 0.218 16 G C 0.759 175.651 174.900 -0.014 0.000 1.140 16 G CA 0.623 45.715 45.100 -0.014 0.000 0.775 16 G HN 0.516 nan 8.290 nan 0.000 0.545 17 K N -2.063 118.330 120.400 -0.010 0.000 2.495 17 K HA 0.514 4.788 4.320 -0.077 0.000 0.268 17 K C 0.710 177.306 176.600 -0.007 0.000 1.008 17 K CA -0.540 55.741 56.287 -0.010 0.000 0.882 17 K CB 1.991 34.486 32.500 -0.009 0.000 1.443 17 K HN 0.183 nan 8.250 nan 0.000 0.447 18 G N 1.221 110.017 108.800 -0.007 0.000 2.652 18 G HA2 -0.361 3.553 3.960 -0.077 0.000 0.318 18 G HA3 -0.361 3.553 3.960 -0.077 0.000 0.318 18 G C 0.940 175.838 174.900 -0.004 0.000 1.295 18 G CA 0.793 45.890 45.100 -0.006 0.000 0.999 18 G HN 0.607 nan 8.290 nan 0.000 0.548 19 I N 1.665 122.235 120.570 0.000 0.000 2.226 19 I HA -0.072 4.052 4.170 -0.077 0.000 0.245 19 I C 3.117 179.236 176.117 0.003 0.000 1.100 19 I CA 1.895 63.197 61.300 0.003 0.000 1.374 19 I CB -0.760 37.245 38.000 0.009 0.000 1.057 19 I HN 0.606 nan 8.210 nan 0.000 0.413 20 G N 0.453 109.255 108.800 0.003 0.000 2.418 20 G HA2 -0.274 3.640 3.960 -0.077 0.000 0.217 20 G HA3 -0.274 3.640 3.960 -0.077 0.000 0.217 20 G C 1.785 176.684 174.900 -0.002 0.000 1.158 20 G CA 0.698 45.799 45.100 0.002 0.000 0.771 20 G HN 0.278 nan 8.290 nan 0.000 0.545 21 R N 0.190 120.687 120.500 -0.005 0.000 2.073 21 R HA -0.020 4.275 4.340 -0.077 0.000 0.234 21 R C 2.780 179.075 176.300 -0.008 0.000 1.134 21 R CA 1.590 57.684 56.100 -0.010 0.000 0.952 21 R CB -0.724 29.568 30.300 -0.013 0.000 0.850 21 R HN 0.305 nan 8.270 nan 0.000 0.433 22 G N -0.692 108.105 108.800 -0.006 0.000 2.442 22 G HA2 -0.241 3.673 3.960 -0.077 0.000 0.219 22 G HA3 -0.241 3.673 3.960 -0.077 0.000 0.219 22 G C 1.301 176.202 174.900 0.003 0.000 1.141 22 G CA 1.290 46.387 45.100 -0.005 0.000 0.763 22 G HN 0.357 nan 8.290 nan 0.000 0.554 23 T N 0.772 115.330 114.554 0.006 0.000 2.746 23 T HA -0.101 4.203 4.350 -0.077 0.000 0.267 23 T C 2.556 177.267 174.700 0.019 0.000 1.039 23 T CA 1.212 63.319 62.100 0.013 0.000 1.142 23 T CB -0.236 68.640 68.868 0.013 0.000 0.866 23 T HN 0.072 nan 8.240 nan 0.000 0.444 24 V N 1.512 121.435 119.914 0.014 0.000 2.295 24 V HA -0.225 3.849 4.120 -0.077 0.000 0.246 24 V C 2.617 178.736 176.094 0.041 0.000 1.049 24 V CA 1.677 63.989 62.300 0.021 0.000 1.024 24 V CB -0.722 31.101 31.823 -0.001 0.000 0.648 24 V HN 0.500 nan 8.190 nan 0.000 0.447 25 Q N -0.065 119.749 119.800 0.023 0.000 2.061 25 Q HA -0.218 4.076 4.340 -0.077 0.000 0.204 25 Q C 2.423 178.462 176.000 0.064 0.000 0.984 25 Q CA 2.017 57.842 55.803 0.037 0.000 0.846 25 Q CB -0.489 28.255 28.738 0.010 0.000 0.902 25 Q HN 0.672 nan 8.270 nan 0.000 0.421 26 A N 0.561 123.404 122.820 0.038 0.000 1.933 26 A HA -0.158 4.116 4.320 -0.077 0.000 0.218 26 A C 2.051 179.656 177.584 0.035 0.000 1.175 26 A CA 1.163 53.217 52.037 0.029 0.000 0.628 26 A CB -0.597 18.413 19.000 0.015 0.000 0.814 26 A HN 0.290 nan 8.150 nan 0.000 0.444 27 L N -1.751 119.500 121.223 0.047 0.000 2.072 27 L HA -0.149 4.145 4.340 -0.077 0.000 0.205 27 L C 2.694 179.595 176.870 0.052 0.000 1.079 27 L CA 1.431 56.296 54.840 0.042 0.000 0.752 27 L CB -0.607 41.478 42.059 0.043 0.000 0.906 27 L HN 0.595 nan 8.230 nan 0.000 0.436 28 H N 0.284 119.350 119.070 -0.006 0.000 2.353 28 H HA -0.159 4.351 4.556 -0.077 0.000 0.300 28 H C 2.085 177.409 175.328 -0.007 0.000 1.090 28 H CA 1.529 57.574 56.048 -0.006 0.000 1.327 28 H CB 0.403 30.161 29.762 -0.007 0.000 1.383 28 H HN 0.342 nan 8.280 nan 0.000 0.508 29 A N 0.089 122.927 122.820 0.029 0.000 1.933 29 A HA -0.121 4.153 4.320 -0.077 0.000 0.218 29 A C 2.330 179.874 177.584 -0.067 0.000 1.175 29 A CA 1.915 53.938 52.037 -0.023 0.000 0.628 29 A CB -0.781 18.232 19.000 0.022 0.000 0.814 29 A HN 0.529 nan 8.150 nan 0.000 0.444 30 T N -1.228 113.296 114.554 -0.050 0.000 3.148 30 T HA 0.387 4.691 4.350 -0.077 0.000 0.253 30 T C 1.282 175.941 174.700 -0.067 0.000 1.134 30 T CA 0.862 62.931 62.100 -0.053 0.000 1.051 30 T CB 0.030 68.877 68.868 -0.035 0.000 0.959 30 T HN 1.500 nan 8.240 nan 0.000 0.525 31 G N 1.285 110.022 108.800 -0.105 0.000 2.141 31 G HA2 -0.060 3.854 3.960 -0.077 0.000 0.242 31 G HA3 -0.060 3.854 3.960 -0.077 0.000 0.242 31 G C 0.233 175.093 174.900 -0.066 0.000 0.982 31 G CA -0.289 44.746 45.100 -0.108 0.000 0.662 31 G HN 0.935 nan 8.290 nan 0.000 0.527 32 A N -0.193 122.602 122.820 -0.042 0.000 2.386 32 A HA 0.744 5.018 4.320 -0.077 0.000 0.248 32 A C 0.744 178.331 177.584 0.005 0.000 1.082 32 A CA 0.059 52.092 52.037 -0.007 0.000 0.789 32 A CB 0.312 19.319 19.000 0.010 0.000 1.025 32 A HN 0.549 nan 8.150 nan 0.000 0.490 33 R N 0.487 120.996 120.500 0.016 0.000 2.265 33 R HA 0.484 4.778 4.340 -0.077 0.000 0.314 33 R C -1.091 175.232 176.300 0.037 0.000 1.053 33 R CA -0.232 55.886 56.100 0.031 0.000 0.931 33 R CB 1.182 31.494 30.300 0.020 0.000 1.024 33 R HN 0.397 nan 8.270 nan 0.000 0.457 34 V N 3.975 123.921 119.914 0.054 0.000 2.495 34 V HA 0.309 4.383 4.120 -0.077 0.000 0.298 34 V C -0.302 175.806 176.094 0.022 0.000 1.031 34 V CA -0.925 61.399 62.300 0.040 0.000 0.871 34 V CB 2.086 33.943 31.823 0.055 0.000 0.988 34 V HN 0.451 nan 8.190 nan 0.000 0.432 35 V N 4.041 123.960 119.914 0.009 0.000 2.350 35 V HA 0.666 4.740 4.120 -0.077 0.000 0.276 35 V C 0.513 176.604 176.094 -0.005 0.000 1.028 35 V CA -0.387 61.913 62.300 -0.001 0.000 0.860 35 V CB 1.357 33.176 31.823 -0.007 0.000 0.990 35 V HN 0.979 nan 8.190 nan 0.000 0.453 36 A N 5.700 128.515 122.820 -0.009 0.000 2.256 36 A HA 0.762 5.036 4.320 -0.077 0.000 0.317 36 A C -0.552 177.022 177.584 -0.016 0.000 1.318 36 A CA -0.420 51.609 52.037 -0.013 0.000 0.894 36 A CB 0.774 19.763 19.000 -0.018 0.000 1.165 36 A HN 0.643 nan 8.150 nan 0.000 0.525 37 V N 2.109 122.013 119.914 -0.017 0.000 2.417 37 V HA 0.795 4.869 4.120 -0.077 0.000 0.291 37 V C 0.320 176.404 176.094 -0.017 0.000 1.024 37 V CA -0.199 62.089 62.300 -0.019 0.000 0.861 37 V CB 1.296 33.104 31.823 -0.024 0.000 0.985 37 V HN 0.931 nan 8.190 nan 0.000 0.436 38 S N 2.385 118.076 115.700 -0.016 0.000 2.611 38 S HA 0.446 4.870 4.470 -0.077 0.000 0.268 38 S C 0.470 175.063 174.600 -0.012 0.000 1.156 38 S CA -0.652 57.540 58.200 -0.013 0.000 0.817 38 S CB 2.143 65.335 63.200 -0.013 0.000 1.122 38 S HN 0.765 nan 8.310 nan 0.000 0.466 39 R N 0.248 120.743 120.500 -0.009 0.000 2.119 39 R HA 0.137 4.431 4.340 -0.077 0.000 0.222 39 R C -0.170 176.126 176.300 -0.007 0.000 1.088 39 R CA 1.015 57.111 56.100 -0.007 0.000 0.984 39 R CB -0.048 30.249 30.300 -0.004 0.000 0.884 39 R HN 0.559 nan 8.270 nan 0.000 0.447 40 T N 0.455 115.004 114.554 -0.009 0.000 2.772 40 T HA 0.066 4.370 4.350 -0.077 0.000 0.288 40 T C 0.139 174.832 174.700 -0.011 0.000 0.994 40 T CA -0.499 61.596 62.100 -0.009 0.000 0.951 40 T CB 1.879 70.742 68.868 -0.009 0.000 0.933 40 T HN 0.038 nan 8.240 nan 0.000 0.447 41 Q N 3.701 123.495 119.800 -0.010 0.000 2.112 41 Q HA -0.119 4.175 4.340 -0.077 0.000 0.206 41 Q C 2.279 178.271 176.000 -0.013 0.000 0.987 41 Q CA 2.262 58.058 55.803 -0.011 0.000 0.858 41 Q CB -0.475 28.257 28.738 -0.010 0.000 0.905 41 Q HN 0.863 nan 8.270 nan 0.000 0.420 42 A N 0.243 123.056 122.820 -0.012 0.000 1.972 42 A HA -0.200 4.074 4.320 -0.077 0.000 0.219 42 A C 1.706 179.281 177.584 -0.015 0.000 1.169 42 A CA 1.784 53.813 52.037 -0.013 0.000 0.635 42 A CB -0.632 18.362 19.000 -0.011 0.000 0.810 42 A HN 0.455 nan 8.150 nan 0.000 0.446 43 D N 0.104 120.495 120.400 -0.015 0.000 2.117 43 D HA -0.087 4.507 4.640 -0.077 0.000 0.198 43 D C 1.930 178.217 176.300 -0.022 0.000 0.982 43 D CA 1.026 55.015 54.000 -0.018 0.000 0.828 43 D CB -0.344 40.446 40.800 -0.016 0.000 0.967 43 D HN 0.470 nan 8.370 nan 0.000 0.464 44 L N 0.886 122.097 121.223 -0.021 0.000 2.093 44 L HA -0.136 4.158 4.340 -0.077 0.000 0.208 44 L C 1.972 178.825 176.870 -0.028 0.000 1.085 44 L CA 0.883 55.709 54.840 -0.025 0.000 0.755 44 L CB -0.320 41.726 42.059 -0.021 0.000 0.904 44 L HN -0.103 nan 8.230 nan 0.000 0.435 45 D N 0.067 120.453 120.400 -0.023 0.000 2.106 45 D HA -0.197 4.397 4.640 -0.077 0.000 0.191 45 D C 2.393 178.677 176.300 -0.028 0.000 0.997 45 D CA 1.988 55.974 54.000 -0.023 0.000 0.834 45 D CB -0.258 40.532 40.800 -0.018 0.000 0.956 45 D HN 0.379 nan 8.370 nan 0.000 0.448 46 S N 0.356 116.040 115.700 -0.027 0.000 2.383 46 S HA -0.076 4.348 4.470 -0.077 0.000 0.227 46 S C 2.224 176.799 174.600 -0.042 0.000 1.026 46 S CA 0.325 58.507 58.200 -0.030 0.000 0.981 46 S CB -0.665 62.520 63.200 -0.024 0.000 0.818 46 S HN 0.239 nan 8.310 nan 0.000 0.472 47 L N 1.972 123.168 121.223 -0.045 0.000 2.046 47 L HA -0.090 4.204 4.340 -0.077 0.000 0.208 47 L C 2.804 179.620 176.870 -0.090 0.000 1.077 47 L CA 1.952 56.754 54.840 -0.063 0.000 0.747 47 L CB -0.562 41.464 42.059 -0.055 0.000 0.896 47 L HN 0.496 nan 8.230 nan 0.000 0.432 48 V N -2.706 117.163 119.914 -0.074 0.000 2.490 48 V HA -0.235 3.839 4.120 -0.077 0.000 0.250 48 V C 2.474 178.519 176.094 -0.081 0.000 1.061 48 V CA 1.345 63.596 62.300 -0.082 0.000 1.064 48 V CB -0.858 30.934 31.823 -0.051 0.000 0.670 48 V HN 0.421 nan 8.190 nan 0.000 0.461 49 R N 0.598 121.062 120.500 -0.060 0.000 2.073 49 R HA -0.126 4.168 4.340 -0.077 0.000 0.234 49 R C 2.428 178.692 176.300 -0.061 0.000 1.134 49 R CA 2.068 58.139 56.100 -0.048 0.000 0.952 49 R CB -0.456 29.824 30.300 -0.033 0.000 0.850 49 R HN 0.647 nan 8.270 nan 0.000 0.433 50 E N -0.340 119.815 120.200 -0.075 0.000 2.110 50 E HA -0.120 4.184 4.350 -0.077 0.000 0.193 50 E C 0.291 176.799 176.600 -0.154 0.000 0.988 50 E CA 0.732 57.082 56.400 -0.083 0.000 0.804 50 E CB 0.150 29.806 29.700 -0.072 0.000 0.745 50 E HN 0.250 nan 8.360 nan 0.000 0.458 51 C N 1.769 120.903 119.300 -0.276 0.000 3.169 51 C HA 0.321 4.735 4.460 -0.077 0.000 0.232 51 C C -2.523 172.127 174.990 -0.568 0.000 1.316 51 C CA -1.791 56.797 59.018 -0.717 0.000 1.545 51 C CB -0.370 26.914 27.740 -0.760 0.000 1.785 51 C HN 0.114 nan 8.230 nan 0.000 0.454 52 P HA 0.291 nan 4.420 nan 0.000 0.264 52 P C 1.030 178.380 177.300 0.084 0.000 1.193 52 P CA 1.784 64.866 63.100 -0.031 0.000 0.763 52 P CB 0.453 32.173 31.700 0.034 0.000 0.810 53 G N 2.541 111.368 108.800 0.045 0.000 2.238 53 G HA2 -0.210 3.704 3.960 -0.077 0.000 0.217 53 G HA3 -0.210 3.704 3.960 -0.077 0.000 0.217 53 G C 0.231 175.169 174.900 0.062 0.000 0.996 53 G CA 0.056 45.203 45.100 0.078 0.000 0.632 53 G HN 0.671 nan 8.290 nan 0.000 0.503 54 I N -0.275 120.312 120.570 0.029 0.000 2.754 54 I HA 0.621 4.745 4.170 -0.077 0.000 0.285 54 I C 0.046 176.163 176.117 0.000 0.000 1.166 54 I CA -0.326 60.984 61.300 0.016 0.000 1.417 54 I CB 0.601 38.583 38.000 -0.029 0.000 1.382 54 I HN 0.129 nan 8.210 nan 0.000 0.588 55 E N 6.855 127.057 120.200 0.003 0.000 2.046 55 E HA 0.325 4.629 4.350 -0.077 0.000 0.279 55 E C -2.341 174.252 176.600 -0.010 0.000 0.989 55 E CA -1.940 54.458 56.400 -0.003 0.000 0.798 55 E CB 0.624 30.324 29.700 -0.001 0.000 1.086 55 E HN 0.518 nan 8.360 nan 0.000 0.399 56 P HA 0.023 nan 4.420 nan 0.000 0.276 56 P C -0.738 176.553 177.300 -0.016 0.000 1.230 56 P CA -0.256 62.834 63.100 -0.018 0.000 0.776 56 P CB 1.296 32.984 31.700 -0.020 0.000 0.888 57 V N 5.002 124.906 119.914 -0.018 0.000 2.447 57 V HA 0.249 4.323 4.120 -0.077 0.000 0.292 57 V C -0.913 175.170 176.094 -0.019 0.000 1.021 57 V CA -0.729 61.560 62.300 -0.019 0.000 0.850 57 V CB 1.042 32.851 31.823 -0.022 0.000 1.005 57 V HN 0.741 nan 8.190 nan 0.000 0.426 58 C N 7.250 126.540 119.300 -0.016 0.000 2.281 58 C HA 0.822 5.236 4.460 -0.077 0.000 0.336 58 C C -0.243 174.739 174.990 -0.014 0.000 1.217 58 C CA 0.003 59.012 59.018 -0.014 0.000 1.730 58 C CB -0.183 27.550 27.740 -0.012 0.000 2.338 58 C HN 0.941 nan 8.230 nan 0.000 0.521 59 V N 6.334 126.240 119.914 -0.014 0.000 3.000 59 V HA 0.389 4.463 4.120 -0.077 0.000 0.300 59 V C -1.164 174.924 176.094 -0.010 0.000 1.251 59 V CA -0.412 61.880 62.300 -0.014 0.000 0.972 59 V CB 2.114 33.923 31.823 -0.024 0.000 1.065 59 V HN 0.840 nan 8.190 nan 0.000 0.431 60 D N 4.809 125.207 120.400 -0.003 0.000 2.352 60 D HA 0.233 4.827 4.640 -0.077 0.000 0.245 60 D C 1.056 177.359 176.300 0.005 0.000 1.224 60 D CA 0.090 54.092 54.000 0.004 0.000 0.879 60 D CB 1.204 42.011 40.800 0.012 0.000 1.057 60 D HN 0.569 nan 8.370 nan 0.000 0.491 61 L N 2.900 124.123 121.223 -0.001 0.000 2.465 61 L HA 0.039 4.333 4.340 -0.077 0.000 0.224 61 L C 2.324 179.208 176.870 0.024 0.000 1.145 61 L CA 0.550 55.386 54.840 -0.006 0.000 0.834 61 L CB 0.066 42.115 42.059 -0.017 0.000 0.944 61 L HN 0.442 nan 8.230 nan 0.000 0.451 62 G N -1.300 107.523 108.800 0.038 0.000 2.679 62 G HA2 -0.178 3.736 3.960 -0.077 0.000 0.212 62 G HA3 -0.178 3.736 3.960 -0.077 0.000 0.212 62 G C 0.372 175.333 174.900 0.101 0.000 1.137 62 G CA 0.031 45.172 45.100 0.069 0.000 0.787 62 G HN 0.204 nan 8.290 nan 0.000 0.534 63 D N -0.362 120.089 120.400 0.085 0.000 2.467 63 D HA 0.046 4.640 4.640 -0.077 0.000 0.220 63 D C 0.899 177.281 176.300 0.137 0.000 1.103 63 D CA -1.114 52.951 54.000 0.109 0.000 0.886 63 D CB 0.053 40.892 40.800 0.067 0.000 1.025 63 D HN 0.160 nan 8.370 nan 0.000 0.514 64 W N 3.936 125.245 121.300 0.016 0.000 2.317 64 W HA -0.244 4.369 4.660 -0.078 0.000 0.318 64 W C 0.834 177.360 176.519 0.011 0.000 1.227 64 W CA 1.479 58.832 57.345 0.014 0.000 1.269 64 W CB 0.158 29.628 29.460 0.018 0.000 1.155 64 W HN 0.424 nan 8.180 nan 0.000 0.484 65 E N 0.440 120.818 120.200 0.297 0.000 2.077 65 E HA -0.126 4.178 4.350 -0.077 0.000 0.193 65 E C 2.374 179.006 176.600 0.054 0.000 0.989 65 E CA 2.066 58.577 56.400 0.185 0.000 0.800 65 E CB -1.038 28.759 29.700 0.163 0.000 0.746 65 E HN 0.238 nan 8.360 nan 0.000 0.452 66 A N 0.223 123.068 122.820 0.042 0.000 1.968 66 A HA -0.128 4.146 4.320 -0.077 0.000 0.217 66 A C 2.288 179.850 177.584 -0.037 0.000 1.169 66 A CA 1.740 53.781 52.037 0.006 0.000 0.638 66 A CB -0.838 18.171 19.000 0.015 0.000 0.812 66 A HN 0.249 nan 8.150 nan 0.000 0.446 67 T N -0.329 114.180 114.554 -0.074 0.000 2.674 67 T HA -0.183 4.121 4.350 -0.077 0.000 0.265 67 T C 1.868 176.465 174.700 -0.171 0.000 1.039 67 T CA 1.557 63.576 62.100 -0.135 0.000 1.150 67 T CB -0.282 68.467 68.868 -0.198 0.000 0.864 67 T HN 0.708 nan 8.240 nan 0.000 0.427 68 E N 0.959 121.021 120.200 -0.230 0.000 2.070 68 E HA -0.241 4.063 4.350 -0.077 0.000 0.197 68 E C 2.404 178.947 176.600 -0.095 0.000 1.004 68 E CA 1.251 57.535 56.400 -0.194 0.000 0.805 68 E CB -0.020 29.572 29.700 -0.180 0.000 0.744 68 E HN 0.408 nan 8.360 nan 0.000 0.451 69 R N -0.214 120.250 120.500 -0.060 0.000 2.066 69 R HA -0.073 4.221 4.340 -0.077 0.000 0.232 69 R C 2.443 178.721 176.300 -0.036 0.000 1.131 69 R CA 1.194 57.275 56.100 -0.033 0.000 0.955 69 R CB -0.284 30.009 30.300 -0.013 0.000 0.851 69 R HN 0.185 nan 8.270 nan 0.000 0.432 70 A N 0.637 123.431 122.820 -0.044 0.000 1.968 70 A HA -0.031 4.243 4.320 -0.077 0.000 0.217 70 A C 1.838 179.394 177.584 -0.047 0.000 1.169 70 A CA 1.019 53.032 52.037 -0.040 0.000 0.638 70 A CB -0.098 18.879 19.000 -0.038 0.000 0.812 70 A HN 0.190 nan 8.150 nan 0.000 0.446 71 L N -1.140 120.043 121.223 -0.067 0.000 2.693 71 L HA 0.198 4.492 4.340 -0.077 0.000 0.235 71 L C 2.250 179.082 176.870 -0.063 0.000 1.127 71 L CA 0.100 54.900 54.840 -0.068 0.000 0.914 71 L CB -0.308 41.699 42.059 -0.087 0.000 1.193 71 L HN 0.439 nan 8.230 nan 0.000 0.502 72 G N 1.477 110.242 108.800 -0.057 0.000 2.896 72 G HA2 -0.378 3.536 3.960 -0.077 0.000 0.225 72 G HA3 -0.378 3.536 3.960 -0.077 0.000 0.225 72 G C 0.980 175.860 174.900 -0.033 0.000 1.265 72 G CA 1.245 46.319 45.100 -0.042 0.000 0.778 72 G HN 0.498 nan 8.290 nan 0.000 0.714 73 S N 0.014 115.699 115.700 -0.026 0.000 2.979 73 S HA 0.467 4.891 4.470 -0.077 0.000 0.210 73 S C 1.021 175.609 174.600 -0.020 0.000 1.364 73 S CA 0.116 58.303 58.200 -0.020 0.000 1.208 73 S CB 1.239 64.430 63.200 -0.015 0.000 1.167 73 S HN 0.361 nan 8.310 nan 0.000 0.519 74 V N 1.795 121.694 119.914 -0.025 0.000 2.548 74 V HA 0.284 4.358 4.120 -0.077 0.000 0.249 74 V C 1.338 177.422 176.094 -0.018 0.000 1.055 74 V CA 2.209 64.495 62.300 -0.023 0.000 1.065 74 V CB -0.681 31.124 31.823 -0.030 0.000 0.681 74 V HN 1.146 nan 8.190 nan 0.000 0.462 75 G N 0.104 108.893 108.800 -0.018 0.000 2.526 75 G HA2 -0.100 3.814 3.960 -0.077 0.000 0.250 75 G HA3 -0.100 3.814 3.960 -0.077 0.000 0.250 75 G C -2.671 172.220 174.900 -0.014 0.000 1.289 75 G CA -0.356 44.736 45.100 -0.013 0.000 0.947 75 G HN 0.405 nan 8.290 nan 0.000 0.517 76 P HA 0.514 nan 4.420 nan 0.000 0.271 76 P C -0.557 176.738 177.300 -0.009 0.000 1.220 76 P CA -0.070 63.024 63.100 -0.010 0.000 0.768 76 P CB 1.458 33.154 31.700 -0.006 0.000 0.848 77 V N 3.739 123.647 119.914 -0.012 0.000 2.483 77 V HA 0.143 4.217 4.120 -0.077 0.000 0.297 77 V C 0.656 176.745 176.094 -0.008 0.000 1.027 77 V CA -0.254 62.041 62.300 -0.010 0.000 0.855 77 V CB 1.853 33.667 31.823 -0.015 0.000 0.995 77 V HN 0.492 nan 8.190 nan 0.000 0.424 78 D N 3.530 123.928 120.400 -0.003 0.000 2.277 78 D HA 0.219 4.813 4.640 -0.077 0.000 0.209 78 D C 0.177 176.476 176.300 -0.001 0.000 0.970 78 D CA 1.007 55.006 54.000 -0.001 0.000 0.874 78 D CB 0.967 41.769 40.800 0.003 0.000 0.982 78 D HN 0.297 nan 8.370 nan 0.000 0.504 79 L N 0.630 121.852 121.223 -0.001 0.000 2.445 79 L HA 0.438 4.732 4.340 -0.077 0.000 0.262 79 L C -1.451 175.418 176.870 -0.002 0.000 0.974 79 L CA -0.980 53.860 54.840 0.000 0.000 0.822 79 L CB 3.009 45.071 42.059 0.005 0.000 1.339 79 L HN -0.185 nan 8.230 nan 0.000 0.409 80 L N 3.060 124.282 121.223 -0.002 0.000 2.436 80 L HA 0.698 4.992 4.340 -0.077 0.000 0.268 80 L C -1.357 175.513 176.870 0.000 0.000 0.974 80 L CA -0.382 54.456 54.840 -0.004 0.000 0.826 80 L CB 2.198 44.252 42.059 -0.009 0.000 1.291 80 L HN 0.254 nan 8.230 nan 0.000 0.406 81 V N 4.952 124.867 119.914 0.000 0.000 2.349 81 V HA 0.477 4.552 4.120 -0.077 0.000 0.284 81 V C -0.322 175.772 176.094 0.000 0.000 1.014 81 V CA -0.729 61.573 62.300 0.004 0.000 0.826 81 V CB 1.266 33.094 31.823 0.009 0.000 1.009 81 V HN 0.726 nan 8.190 nan 0.000 0.431 82 N N 4.728 123.428 118.700 0.000 0.000 2.439 82 N HA 0.146 4.840 4.740 -0.077 0.000 0.243 82 N C 0.702 176.211 175.510 -0.000 0.000 1.088 82 N CA 0.063 53.111 53.050 -0.003 0.000 0.940 82 N CB 0.977 39.462 38.487 -0.004 0.000 1.180 82 N HN 0.762 nan 8.380 nan 0.000 0.505 83 N N 1.453 120.153 118.700 -0.000 0.000 2.382 83 N HA -0.005 4.689 4.740 -0.077 0.000 0.200 83 N C -0.014 175.500 175.510 0.007 0.000 1.122 83 N CA -0.158 52.895 53.050 0.005 0.000 0.870 83 N CB 0.502 38.994 38.487 0.007 0.000 1.176 83 N HN 0.353 nan 8.380 nan 0.000 0.474 84 A N 1.382 124.202 122.820 0.001 0.000 2.580 84 A HA 0.454 4.728 4.320 -0.077 0.000 0.244 84 A C 0.133 177.718 177.584 0.002 0.000 1.045 84 A CA 0.638 52.676 52.037 0.001 0.000 0.761 84 A CB -0.307 18.691 19.000 -0.005 0.000 0.962 84 A HN 0.494 nan 8.150 nan 0.000 0.512 85 A N 1.886 124.716 122.820 0.017 0.000 2.612 85 A HA 0.684 4.959 4.320 -0.077 0.000 0.293 85 A C -0.474 177.139 177.584 0.047 0.000 1.075 85 A CA 0.087 52.141 52.037 0.027 0.000 0.680 85 A CB 0.944 19.980 19.000 0.061 0.000 1.279 85 A HN 2.283 nan 8.150 nan 0.000 0.411 86 V N -1.593 118.351 119.914 0.051 0.000 2.628 86 V HA 0.927 5.001 4.120 -0.077 0.000 0.306 86 V C 0.114 176.276 176.094 0.114 0.000 1.045 86 V CA -0.236 62.093 62.300 0.047 0.000 0.905 86 V CB 1.413 33.242 31.823 0.010 0.000 0.997 86 V HN 2.072 nan 8.190 nan 0.000 0.436 87 A N 5.898 128.726 122.820 0.014 0.000 2.540 87 A HA 0.747 5.021 4.320 -0.077 0.000 0.340 87 A C -0.355 177.148 177.584 -0.135 0.000 1.424 87 A CA -0.489 51.477 52.037 -0.118 0.000 0.940 87 A CB -0.210 18.524 19.000 -0.444 0.000 1.149 87 A HN 0.936 nan 8.150 nan 0.000 0.505 88 L N 4.061 125.245 121.223 -0.066 0.000 2.287 88 L HA 0.347 4.641 4.340 -0.077 0.000 0.280 88 L C -0.654 176.153 176.870 -0.104 0.000 1.055 88 L CA -0.158 54.639 54.840 -0.072 0.000 0.863 88 L CB 0.573 42.620 42.059 -0.020 0.000 1.245 88 L HN 0.536 nan 8.230 nan 0.000 0.432 89 L N 4.364 125.480 121.223 -0.179 0.000 2.276 89 L HA 0.479 4.773 4.340 -0.077 0.000 0.286 89 L C -0.249 176.548 176.870 -0.121 0.000 1.061 89 L CA -0.264 54.435 54.840 -0.235 0.000 0.807 89 L CB 1.062 42.888 42.059 -0.389 0.000 1.177 89 L HN 0.637 nan 8.230 nan 0.000 0.429 90 Q N 3.731 123.493 119.800 -0.062 0.000 2.340 90 Q HA 0.397 4.691 4.340 -0.077 0.000 0.276 90 Q C -2.617 173.399 176.000 0.028 0.000 1.048 90 Q CA -2.037 53.755 55.803 -0.019 0.000 0.832 90 Q CB 2.836 31.571 28.738 -0.005 0.000 1.373 90 Q HN 0.328 nan 8.270 nan 0.000 0.409 91 P HA -0.090 nan 4.420 nan 0.000 0.265 91 P C -0.020 177.347 177.300 0.112 0.000 1.187 91 P CA 0.109 63.259 63.100 0.084 0.000 0.766 91 P CB 0.365 32.098 31.700 0.056 0.000 0.820 92 F N 3.808 123.793 119.950 0.058 0.000 2.063 92 F HA -0.252 4.231 4.527 -0.073 0.000 0.298 92 F C 1.556 177.387 175.800 0.051 0.000 1.105 92 F CA 1.860 59.900 58.000 0.066 0.000 1.215 92 F CB -0.704 38.338 39.000 0.070 0.000 0.972 92 F HN 0.187 nan 8.300 nan 0.000 0.483 93 L N -0.343 120.829 121.223 -0.084 0.000 2.622 93 L HA -0.062 4.232 4.340 -0.077 0.000 0.233 93 L C 1.351 178.125 176.870 -0.159 0.000 1.156 93 L CA 0.852 55.587 54.840 -0.175 0.000 0.866 93 L CB -0.513 41.560 42.059 0.023 0.000 0.980 93 L HN 0.228 nan 8.230 nan 0.000 0.448 94 E N -0.999 119.130 120.200 -0.119 0.000 2.538 94 E HA 0.111 4.415 4.350 -0.077 0.000 0.207 94 E C 0.123 176.672 176.600 -0.085 0.000 1.002 94 E CA -0.272 56.078 56.400 -0.083 0.000 0.952 94 E CB 0.905 30.583 29.700 -0.037 0.000 1.031 94 E HN 0.082 nan 8.360 nan 0.000 0.476 95 V N 2.582 122.416 119.914 -0.134 0.000 2.673 95 V HA -0.007 4.067 4.120 -0.077 0.000 0.303 95 V C 0.684 176.745 176.094 -0.054 0.000 1.046 95 V CA 0.455 62.716 62.300 -0.066 0.000 1.126 95 V CB 0.833 32.616 31.823 -0.067 0.000 0.934 95 V HN 0.262 nan 8.190 nan 0.000 0.487 96 T N 1.660 116.219 114.554 0.008 0.000 2.888 96 T HA 0.371 4.675 4.350 -0.077 0.000 0.284 96 T C 0.852 175.587 174.700 0.059 0.000 1.017 96 T CA -0.807 61.299 62.100 0.010 0.000 1.022 96 T CB 1.704 70.579 68.868 0.012 0.000 1.013 96 T HN 0.615 nan 8.240 nan 0.000 0.465 97 K N 0.731 121.146 120.400 0.024 0.000 2.059 97 K HA -0.265 4.009 4.320 -0.077 0.000 0.212 97 K C 1.612 178.290 176.600 0.129 0.000 1.050 97 K CA 2.267 58.581 56.287 0.045 0.000 0.927 97 K CB -0.192 32.306 32.500 -0.003 0.000 0.714 97 K HN 0.714 nan 8.250 nan 0.000 0.447 98 E N 0.068 120.322 120.200 0.090 0.000 2.077 98 E HA -0.134 4.170 4.350 -0.077 0.000 0.193 98 E C 1.808 178.477 176.600 0.116 0.000 0.989 98 E CA 1.397 57.853 56.400 0.093 0.000 0.800 98 E CB -0.251 29.481 29.700 0.053 0.000 0.746 98 E HN 0.456 nan 8.360 nan 0.000 0.452 99 A N 0.173 123.062 122.820 0.115 0.000 1.929 99 A HA -0.096 4.179 4.320 -0.077 0.000 0.216 99 A C 2.087 179.773 177.584 0.170 0.000 1.176 99 A CA 0.973 53.075 52.037 0.107 0.000 0.628 99 A CB -0.789 18.257 19.000 0.076 0.000 0.816 99 A HN 0.328 nan 8.150 nan 0.000 0.444 100 F N 1.335 121.346 119.950 0.100 0.000 2.069 100 F HA -0.253 4.227 4.527 -0.078 0.000 0.298 100 F C 1.857 177.802 175.800 0.241 0.000 1.113 100 F CA 2.297 60.413 58.000 0.194 0.000 1.214 100 F CB -0.123 38.968 39.000 0.151 0.000 0.978 100 F HN 0.232 nan 8.300 nan 0.000 0.474 101 D N 0.069 120.730 120.400 0.436 0.000 2.084 101 D HA -0.200 4.394 4.640 -0.077 0.000 0.194 101 D C 2.245 178.640 176.300 0.158 0.000 0.990 101 D CA 1.400 55.588 54.000 0.314 0.000 0.826 101 D CB -0.509 40.433 40.800 0.237 0.000 0.971 101 D HN 0.137 nan 8.370 nan 0.000 0.453 102 R N 1.051 121.618 120.500 0.112 0.000 2.083 102 R HA -0.054 4.240 4.340 -0.077 0.000 0.237 102 R C 2.140 178.448 176.300 0.013 0.000 1.137 102 R CA 1.692 57.828 56.100 0.061 0.000 0.951 102 R CB -0.825 29.503 30.300 0.047 0.000 0.851 102 R HN -0.024 nan 8.270 nan 0.000 0.434 103 S N -0.252 115.427 115.700 -0.035 0.000 2.359 103 S HA -0.089 4.335 4.470 -0.077 0.000 0.224 103 S C 1.714 176.140 174.600 -0.291 0.000 1.035 103 S CA 1.550 59.650 58.200 -0.167 0.000 1.018 103 S CB -0.391 62.668 63.200 -0.235 0.000 0.876 103 S HN 0.319 nan 8.310 nan 0.000 0.448 104 F N 1.713 121.523 119.950 -0.233 0.000 2.259 104 F HA -0.006 4.473 4.527 -0.080 0.000 0.298 104 F C 2.369 178.130 175.800 -0.066 0.000 1.088 104 F CA 0.809 58.686 58.000 -0.206 0.000 1.358 104 F CB -0.341 38.453 39.000 -0.343 0.000 1.040 104 F HN 0.220 nan 8.300 nan 0.000 0.505 105 E N -0.177 120.095 120.200 0.120 0.000 2.051 105 E HA -0.173 4.131 4.350 -0.077 0.000 0.192 105 E C 2.279 178.927 176.600 0.080 0.000 0.991 105 E CA 1.627 58.100 56.400 0.121 0.000 0.799 105 E CB -0.300 29.469 29.700 0.116 0.000 0.748 105 E HN 0.193 nan 8.360 nan 0.000 0.449 106 V N 1.574 121.503 119.914 0.024 0.000 2.302 106 V HA -0.152 3.922 4.120 -0.077 0.000 0.243 106 V C 1.518 177.595 176.094 -0.028 0.000 1.036 106 V CA 1.593 63.895 62.300 0.002 0.000 1.020 106 V CB -0.390 31.429 31.823 -0.007 0.000 0.657 106 V HN 0.197 nan 8.190 nan 0.000 0.453 107 N N -0.644 118.000 118.700 -0.094 0.000 2.446 107 N HA 0.035 4.729 4.740 -0.077 0.000 0.179 107 N C 1.193 176.636 175.510 -0.111 0.000 1.054 107 N CA 0.758 53.722 53.050 -0.143 0.000 0.905 107 N CB 0.531 38.848 38.487 -0.284 0.000 0.973 107 N HN 0.397 nan 8.380 nan 0.000 0.448 108 L N -1.045 120.149 121.223 -0.049 0.000 2.598 108 L HA 0.316 4.610 4.340 -0.077 0.000 0.205 108 L C 1.863 178.796 176.870 0.106 0.000 1.054 108 L CA 0.324 55.186 54.840 0.036 0.000 0.934 108 L CB -0.213 41.911 42.059 0.108 0.000 1.704 108 L HN -0.244 nan 8.230 nan 0.000 0.491 109 R N 0.078 120.669 120.500 0.153 0.000 2.083 109 R HA -0.136 4.158 4.340 -0.077 0.000 0.237 109 R C 2.017 178.441 176.300 0.206 0.000 1.137 109 R CA 1.724 57.958 56.100 0.224 0.000 0.951 109 R CB -0.284 30.175 30.300 0.265 0.000 0.851 109 R HN 0.498 nan 8.270 nan 0.000 0.434 110 A N 0.078 122.969 122.820 0.117 0.000 1.933 110 A HA -0.109 4.165 4.320 -0.077 0.000 0.218 110 A C 2.242 179.828 177.584 0.004 0.000 1.175 110 A CA 1.534 53.591 52.037 0.034 0.000 0.628 110 A CB -0.479 18.529 19.000 0.013 0.000 0.814 110 A HN 0.221 nan 8.150 nan 0.000 0.444 111 V N 0.503 120.431 119.914 0.023 0.000 2.287 111 V HA -0.316 3.758 4.120 -0.077 0.000 0.248 111 V C 2.430 178.539 176.094 0.026 0.000 1.053 111 V CA 2.148 64.457 62.300 0.015 0.000 1.027 111 V CB -0.793 31.040 31.823 0.017 0.000 0.646 111 V HN 0.594 nan 8.190 nan 0.000 0.447 112 I N -0.370 120.243 120.570 0.070 0.000 2.118 112 I HA -0.366 3.758 4.170 -0.077 0.000 0.241 112 I C 2.680 178.818 176.117 0.036 0.000 1.070 112 I CA 2.263 63.619 61.300 0.094 0.000 1.327 112 I CB -0.476 37.635 38.000 0.185 0.000 1.034 112 I HN 0.400 nan 8.210 nan 0.000 0.405 113 Q N 0.682 120.457 119.800 -0.042 0.000 2.046 113 Q HA -0.155 4.139 4.340 -0.077 0.000 0.200 113 Q C 2.382 178.247 176.000 -0.224 0.000 0.975 113 Q CA 1.725 57.343 55.803 -0.307 0.000 0.836 113 Q CB 0.127 28.416 28.738 -0.749 0.000 0.896 113 Q HN 0.351 nan 8.270 nan 0.000 0.428 114 V N 0.451 120.271 119.914 -0.157 0.000 2.407 114 V HA -0.238 3.836 4.120 -0.077 0.000 0.248 114 V C 2.250 178.298 176.094 -0.076 0.000 1.055 114 V CA 1.939 64.170 62.300 -0.115 0.000 1.049 114 V CB -0.479 31.294 31.823 -0.083 0.000 0.662 114 V HN 0.307 nan 8.190 nan 0.000 0.455 115 S N -0.917 114.753 115.700 -0.050 0.000 2.371 115 S HA -0.211 4.213 4.470 -0.077 0.000 0.224 115 S C 1.989 176.570 174.600 -0.031 0.000 1.029 115 S CA 1.255 59.438 58.200 -0.027 0.000 0.978 115 S CB -0.252 62.945 63.200 -0.005 0.000 0.833 115 S HN 0.638 nan 8.310 nan 0.000 0.466 116 Q N 0.606 120.387 119.800 -0.032 0.000 2.045 116 Q HA -0.145 4.149 4.340 -0.077 0.000 0.206 116 Q C 2.140 178.110 176.000 -0.050 0.000 0.991 116 Q CA 1.632 57.417 55.803 -0.029 0.000 0.851 116 Q CB -0.452 28.279 28.738 -0.011 0.000 0.911 116 Q HN 0.511 nan 8.270 nan 0.000 0.418 117 I N -0.144 120.381 120.570 -0.075 0.000 2.127 117 I HA -0.304 3.820 4.170 -0.077 0.000 0.241 117 I C 2.276 178.360 176.117 -0.056 0.000 1.075 117 I CA 1.030 62.286 61.300 -0.074 0.000 1.334 117 I CB -0.396 37.544 38.000 -0.099 0.000 1.040 117 I HN 0.054 nan 8.210 nan 0.000 0.405 118 V N 0.992 120.875 119.914 -0.051 0.000 2.287 118 V HA -0.329 3.745 4.120 -0.077 0.000 0.248 118 V C 2.696 178.766 176.094 -0.040 0.000 1.053 118 V CA 2.131 64.408 62.300 -0.039 0.000 1.027 118 V CB -1.165 30.639 31.823 -0.032 0.000 0.646 118 V HN 0.525 nan 8.190 nan 0.000 0.447 119 A N -0.206 122.588 122.820 -0.044 0.000 1.902 119 A HA -0.223 4.051 4.320 -0.077 0.000 0.217 119 A C 2.372 179.906 177.584 -0.083 0.000 1.181 119 A CA 1.836 53.838 52.037 -0.058 0.000 0.623 119 A CB -0.516 18.450 19.000 -0.056 0.000 0.818 119 A HN 0.505 nan 8.150 nan 0.000 0.443 120 R N -0.850 119.607 120.500 -0.072 0.000 2.105 120 R HA -0.116 4.178 4.340 -0.077 0.000 0.239 120 R C 2.374 178.638 176.300 -0.061 0.000 1.135 120 R CA 1.192 57.248 56.100 -0.073 0.000 0.967 120 R CB -0.607 29.663 30.300 -0.050 0.000 0.861 120 R HN 0.547 nan 8.270 nan 0.000 0.442 121 G N 1.010 109.782 108.800 -0.048 0.000 2.414 121 G HA2 -0.225 3.689 3.960 -0.077 0.000 0.215 121 G HA3 -0.225 3.689 3.960 -0.077 0.000 0.215 121 G C 1.422 176.303 174.900 -0.032 0.000 1.188 121 G CA 0.436 45.515 45.100 -0.035 0.000 0.783 121 G HN 0.112 nan 8.290 nan 0.000 0.537 122 L N 0.196 121.398 121.223 -0.034 0.000 1.990 122 L HA -0.131 4.163 4.340 -0.077 0.000 0.213 122 L C 2.915 179.770 176.870 -0.025 0.000 1.072 122 L CA 1.108 55.933 54.840 -0.025 0.000 0.755 122 L CB -0.422 41.624 42.059 -0.021 0.000 0.889 122 L HN 0.206 nan 8.230 nan 0.000 0.432 123 I N -0.365 120.169 120.570 -0.061 0.000 2.226 123 I HA -0.299 3.825 4.170 -0.077 0.000 0.245 123 I C 2.768 178.869 176.117 -0.027 0.000 1.100 123 I CA 1.193 62.452 61.300 -0.069 0.000 1.374 123 I CB -0.501 37.360 38.000 -0.231 0.000 1.057 123 I HN 0.234 nan 8.210 nan 0.000 0.413 124 A N 0.712 123.512 122.820 -0.033 0.000 1.933 124 A HA -0.163 4.111 4.320 -0.077 0.000 0.218 124 A C 2.328 179.908 177.584 -0.006 0.000 1.175 124 A CA 1.347 53.375 52.037 -0.016 0.000 0.628 124 A CB -0.478 18.511 19.000 -0.019 0.000 0.814 124 A HN 0.347 nan 8.150 nan 0.000 0.444 125 R N -1.301 119.195 120.500 -0.007 0.000 2.299 125 R HA 0.143 4.438 4.340 -0.077 0.000 0.197 125 R C 1.155 177.458 176.300 0.005 0.000 0.971 125 R CA 0.474 56.573 56.100 -0.002 0.000 1.030 125 R CB -0.187 30.110 30.300 -0.004 0.000 0.932 125 R HN 0.652 nan 8.270 nan 0.000 0.477 126 G N 1.752 110.560 108.800 0.013 0.000 2.273 126 G HA2 -0.255 3.659 3.960 -0.077 0.000 0.280 126 G HA3 -0.255 3.659 3.960 -0.077 0.000 0.280 126 G C 0.038 174.950 174.900 0.020 0.000 1.047 126 G CA 0.567 45.683 45.100 0.025 0.000 0.869 126 G HN 0.294 nan 8.290 nan 0.000 0.502 127 V N -2.936 116.988 119.914 0.017 0.000 2.735 127 V HA 0.941 5.015 4.120 -0.077 0.000 0.310 127 V C -1.759 174.344 176.094 0.015 0.000 1.061 127 V CA -2.408 59.898 62.300 0.010 0.000 0.913 127 V CB 2.376 34.200 31.823 0.002 0.000 1.005 127 V HN 0.154 nan 8.190 nan 0.000 0.428 128 P HA 0.630 nan 4.420 nan 0.000 0.274 128 P C 0.010 177.313 177.300 0.006 0.000 1.246 128 P CA 0.385 63.492 63.100 0.012 0.000 0.795 128 P CB 1.563 33.264 31.700 0.001 0.000 1.006 129 G N -1.109 107.694 108.800 0.006 0.000 2.619 129 G HA2 0.639 4.553 3.960 -0.077 0.000 0.305 129 G HA3 0.639 4.553 3.960 -0.077 0.000 0.305 129 G C -2.158 172.742 174.900 -0.001 0.000 1.330 129 G CA -0.234 44.867 45.100 0.001 0.000 0.789 129 G HN 0.634 nan 8.290 nan 0.000 0.487 130 A N -0.733 122.085 122.820 -0.003 0.000 2.549 130 A HA 0.817 5.091 4.320 -0.077 0.000 0.297 130 A C -1.378 176.204 177.584 -0.003 0.000 1.061 130 A CA -0.493 51.540 52.037 -0.007 0.000 0.690 130 A CB 1.274 20.263 19.000 -0.019 0.000 1.287 130 A HN 0.838 nan 8.150 nan 0.000 0.402 131 I N 1.525 122.095 120.570 -0.000 0.000 2.498 131 I HA 0.506 4.630 4.170 -0.077 0.000 0.290 131 I C -0.978 175.144 176.117 0.008 0.000 1.032 131 I CA -1.003 60.299 61.300 0.004 0.000 1.073 131 I CB 2.231 40.234 38.000 0.006 0.000 1.251 131 I HN 0.336 nan 8.210 nan 0.000 0.426 132 V N 5.336 125.256 119.914 0.010 0.000 2.448 132 V HA 0.411 4.485 4.120 -0.077 0.000 0.295 132 V C -0.456 175.649 176.094 0.017 0.000 1.025 132 V CA -0.788 61.523 62.300 0.018 0.000 0.859 132 V CB 1.836 33.672 31.823 0.022 0.000 0.988 132 V HN 0.617 nan 8.190 nan 0.000 0.431 133 N N 3.172 121.885 118.700 0.022 0.000 2.425 133 N HA 0.389 5.083 4.740 -0.077 0.000 0.268 133 N C -0.544 174.978 175.510 0.021 0.000 0.991 133 N CA -0.350 52.711 53.050 0.018 0.000 0.931 133 N CB 2.145 40.643 38.487 0.019 0.000 1.130 133 N HN 0.396 nan 8.380 nan 0.000 0.493 134 V N 1.623 121.545 119.914 0.014 0.000 2.372 134 V HA 0.129 4.204 4.120 -0.077 0.000 0.261 134 V C 1.111 177.211 176.094 0.009 0.000 1.055 134 V CA -0.020 62.290 62.300 0.016 0.000 0.930 134 V CB 0.441 32.275 31.823 0.018 0.000 1.031 134 V HN 0.654 nan 8.190 nan 0.000 0.479 135 S N 3.656 119.367 115.700 0.018 0.000 3.161 135 S HA 0.696 5.120 4.470 -0.077 0.000 0.214 135 S C 0.260 174.877 174.600 0.029 0.000 1.105 135 S CA 0.229 58.435 58.200 0.011 0.000 1.369 135 S CB 1.360 64.590 63.200 0.049 0.000 0.959 135 S HN 0.793 nan 8.310 nan 0.000 0.572 136 S N -0.506 115.232 115.700 0.065 0.000 2.565 136 S HA 0.271 4.695 4.470 -0.077 0.000 0.274 136 S C -1.035 173.652 174.600 0.144 0.000 1.144 136 S CA -0.579 57.671 58.200 0.083 0.000 0.849 136 S CB 1.027 64.322 63.200 0.159 0.000 1.103 136 S HN 0.782 nan 8.310 nan 0.000 0.455 140 Q N 0.237 120.101 119.800 0.107 0.000 2.140 140 Q HA 0.425 4.719 4.340 -0.077 0.000 0.227 140 Q C -0.656 175.316 176.000 -0.047 0.000 0.798 140 Q CA -0.298 55.427 55.803 -0.130 0.000 0.987 140 Q CB 1.108 29.465 28.738 -0.635 0.000 1.161 140 Q HN 0.174 nan 8.270 nan 0.000 0.480 141 R N 0.642 121.237 120.500 0.159 0.000 2.538 141 R HA 0.596 4.891 4.340 -0.077 0.000 0.292 141 R C -0.970 175.450 176.300 0.200 0.000 1.008 141 R CA -0.503 55.727 56.100 0.218 0.000 0.896 141 R CB 1.509 32.084 30.300 0.458 0.000 1.187 141 R HN 0.059 nan 8.270 nan 0.000 0.440 142 A N 2.383 125.298 122.820 0.158 0.000 2.388 142 A HA 0.535 4.809 4.320 -0.077 0.000 0.257 142 A C -0.151 177.522 177.584 0.150 0.000 1.095 142 A CA -0.256 51.868 52.037 0.145 0.000 0.791 142 A CB 0.644 19.710 19.000 0.110 0.000 1.029 142 A HN 0.378 nan 8.150 nan 0.000 0.489 143 V N 1.887 121.878 119.914 0.129 0.000 2.709 143 V HA 0.303 4.377 4.120 -0.077 0.000 0.308 143 V C 0.366 176.548 176.094 0.148 0.000 1.062 143 V CA -0.645 61.700 62.300 0.075 0.000 0.901 143 V CB 1.947 33.656 31.823 -0.190 0.000 1.003 143 V HN 0.993 nan 8.190 nan 0.000 0.425 144 T N 4.996 119.638 114.554 0.147 0.000 2.923 144 T HA 0.042 4.346 4.350 -0.077 0.000 0.304 144 T C 0.921 175.778 174.700 0.261 0.000 1.044 144 T CA 0.830 63.029 62.100 0.165 0.000 1.141 144 T CB -0.237 68.695 68.868 0.106 0.000 1.023 144 T HN 0.885 nan 8.240 nan 0.000 0.533 145 N N 0.827 119.655 118.700 0.214 0.000 2.909 145 N HA -0.165 4.529 4.740 -0.077 0.000 0.242 145 N C -0.122 175.449 175.510 0.100 0.000 0.975 145 N CA 0.992 54.125 53.050 0.138 0.000 0.921 145 N CB -1.299 37.207 38.487 0.031 0.000 1.112 145 N HN 0.760 nan 8.380 nan 0.000 0.581 146 H N -0.920 118.217 119.070 0.111 0.000 2.469 146 H HA 0.413 4.924 4.556 -0.075 0.000 0.286 146 H C 1.282 176.737 175.328 0.211 0.000 1.106 146 H CA 0.134 56.279 56.048 0.162 0.000 1.055 146 H CB 0.545 30.427 29.762 0.199 0.000 1.618 146 H HN 0.083 nan 8.280 nan 0.000 0.559 147 S N -0.217 115.658 115.700 0.292 0.000 2.369 147 S HA -0.189 4.235 4.470 -0.077 0.000 0.225 147 S C 2.274 177.047 174.600 0.288 0.000 1.043 147 S CA 1.740 60.122 58.200 0.304 0.000 1.074 147 S CB -0.171 63.276 63.200 0.412 0.000 0.962 147 S HN 0.279 nan 8.310 nan 0.000 0.433 148 V N 0.223 120.295 119.914 0.262 0.000 2.270 148 V HA -0.173 3.901 4.120 -0.077 0.000 0.245 148 V C 1.913 178.054 176.094 0.078 0.000 1.043 148 V CA 2.090 64.516 62.300 0.210 0.000 1.014 148 V CB -0.771 31.155 31.823 0.172 0.000 0.645 148 V HN 0.580 nan 8.190 nan 0.000 0.447 149 Y N 0.332 120.624 120.300 -0.014 0.000 2.128 149 Y HA -0.315 4.189 4.550 -0.076 0.000 0.284 149 Y C 2.619 178.530 175.900 0.018 0.000 1.154 149 Y CA 2.017 60.092 58.100 -0.041 0.000 1.149 149 Y CB -0.671 37.794 38.460 0.007 0.000 0.976 149 Y HN 0.258 nan 8.280 nan 0.000 0.505 150 C N -0.376 119.060 119.300 0.226 0.000 2.413 150 C HA -0.200 4.214 4.460 -0.077 0.000 0.276 150 C C 2.897 177.910 174.990 0.038 0.000 1.248 150 C CA 1.635 60.732 59.018 0.132 0.000 1.742 150 C CB -1.391 26.478 27.740 0.215 0.000 2.017 150 C HN 0.652 nan 8.230 nan 0.000 0.481 151 S N 0.821 116.577 115.700 0.094 0.000 2.382 151 S HA -0.183 4.241 4.470 -0.077 0.000 0.228 151 S C 1.997 176.638 174.600 0.068 0.000 1.027 151 S CA 1.996 60.297 58.200 0.168 0.000 0.991 151 S CB -0.725 62.693 63.200 0.364 0.000 0.823 151 S HN 0.910 nan 8.310 nan 0.000 0.469 152 T N 0.605 114.966 114.554 -0.322 0.000 2.821 152 T HA -0.005 4.299 4.350 -0.077 0.000 0.267 152 T C 1.677 176.192 174.700 -0.307 0.000 1.046 152 T CA 0.801 62.522 62.100 -0.632 0.000 1.139 152 T CB -0.172 68.139 68.868 -0.928 0.000 0.871 152 T HN 0.126 nan 8.240 nan 0.000 0.454 153 K N 1.221 121.441 120.400 -0.301 0.000 2.116 153 K HA 0.218 4.492 4.320 -0.077 0.000 0.203 153 K C 2.676 179.244 176.600 -0.054 0.000 1.052 153 K CA 1.164 57.329 56.287 -0.204 0.000 0.952 153 K CB -1.167 31.168 32.500 -0.275 0.000 0.729 153 K HN 0.522 nan 8.250 nan 0.000 0.446 154 G N 1.546 110.338 108.800 -0.014 0.000 2.421 154 G HA2 -0.256 3.658 3.960 -0.077 0.000 0.216 154 G HA3 -0.256 3.658 3.960 -0.077 0.000 0.216 154 G C 1.730 176.658 174.900 0.047 0.000 1.171 154 G CA 1.325 46.443 45.100 0.031 0.000 0.775 154 G HN 0.355 nan 8.290 nan 0.000 0.543 155 A N 0.480 123.347 122.820 0.078 0.000 1.908 155 A HA -0.023 4.251 4.320 -0.077 0.000 0.218 155 A C 2.376 180.000 177.584 0.066 0.000 1.181 155 A CA 1.837 53.941 52.037 0.111 0.000 0.627 155 A CB -0.505 18.642 19.000 0.245 0.000 0.818 155 A HN 0.494 nan 8.150 nan 0.000 0.445 156 L N 0.016 121.253 121.223 0.022 0.000 2.083 156 L HA -0.159 4.135 4.340 -0.077 0.000 0.209 156 L C 1.618 178.505 176.870 0.029 0.000 1.083 156 L CA 2.524 57.371 54.840 0.011 0.000 0.752 156 L CB -0.713 41.326 42.059 -0.034 0.000 0.899 156 L HN 0.326 nan 8.230 nan 0.000 0.433 157 D N -0.927 119.494 120.400 0.035 0.000 2.104 157 D HA -0.200 4.394 4.640 -0.077 0.000 0.194 157 D C 2.178 178.503 176.300 0.042 0.000 0.994 157 D CA 1.321 55.350 54.000 0.048 0.000 0.830 157 D CB -0.105 40.725 40.800 0.051 0.000 0.959 157 D HN 0.244 nan 8.370 nan 0.000 0.452 158 M N -0.022 119.602 119.600 0.040 0.000 2.156 158 M HA -0.039 4.395 4.480 -0.077 0.000 0.264 158 M C 2.136 178.461 176.300 0.042 0.000 1.067 158 M CA 0.591 55.914 55.300 0.038 0.000 1.131 158 M CB -0.890 31.733 32.600 0.039 0.000 1.368 158 M HN 0.080 nan 8.290 nan 0.000 0.416 159 L N 0.386 121.638 121.223 0.048 0.000 2.013 159 L HA -0.214 4.080 4.340 -0.077 0.000 0.212 159 L C 2.136 179.032 176.870 0.043 0.000 1.073 159 L CA 2.092 56.961 54.840 0.050 0.000 0.753 159 L CB -1.212 40.880 42.059 0.056 0.000 0.890 159 L HN 0.295 nan 8.230 nan 0.000 0.432 160 T N -0.359 114.220 114.554 0.041 0.000 2.699 160 T HA -0.238 4.066 4.350 -0.077 0.000 0.268 160 T C 1.879 176.602 174.700 0.038 0.000 1.036 160 T CA 1.970 64.093 62.100 0.039 0.000 1.147 160 T CB -0.210 68.684 68.868 0.043 0.000 0.862 160 T HN 0.403 nan 8.240 nan 0.000 0.446 161 K N 0.383 120.806 120.400 0.038 0.000 2.025 161 K HA -0.029 4.245 4.320 -0.077 0.000 0.207 161 K C 2.389 179.009 176.600 0.033 0.000 1.049 161 K CA 1.043 57.351 56.287 0.034 0.000 0.933 161 K CB -0.382 32.136 32.500 0.030 0.000 0.714 161 K HN 0.181 nan 8.250 nan 0.000 0.438 162 V N 1.698 121.633 119.914 0.035 0.000 2.307 162 V HA -0.261 3.813 4.120 -0.077 0.000 0.245 162 V C 2.308 178.426 176.094 0.039 0.000 1.045 162 V CA 1.677 63.998 62.300 0.036 0.000 1.024 162 V CB -0.479 31.367 31.823 0.037 0.000 0.651 162 V HN 0.319 nan 8.190 nan 0.000 0.449 163 M N 0.235 119.859 119.600 0.041 0.000 2.073 163 M HA -0.227 4.207 4.480 -0.077 0.000 0.258 163 M C 2.456 178.781 176.300 0.042 0.000 1.070 163 M CA 2.389 57.714 55.300 0.041 0.000 1.103 163 M CB -0.700 31.923 32.600 0.037 0.000 1.321 163 M HN 0.414 nan 8.290 nan 0.000 0.405 164 A N 0.389 123.231 122.820 0.037 0.000 1.892 164 A HA -0.216 4.058 4.320 -0.077 0.000 0.218 164 A C 2.099 179.703 177.584 0.034 0.000 1.188 164 A CA 1.853 53.910 52.037 0.034 0.000 0.631 164 A CB -0.992 18.026 19.000 0.030 0.000 0.822 164 A HN 0.466 nan 8.150 nan 0.000 0.447 165 L N 0.123 121.365 121.223 0.032 0.000 1.970 165 L HA -0.196 4.098 4.340 -0.077 0.000 0.212 165 L C 2.207 179.099 176.870 0.035 0.000 1.071 165 L CA 2.703 57.560 54.840 0.028 0.000 0.751 165 L CB -0.810 41.265 42.059 0.026 0.000 0.889 165 L HN 0.553 nan 8.230 nan 0.000 0.432 166 E N -0.831 119.398 120.200 0.049 0.000 2.208 166 E HA -0.110 4.194 4.350 -0.077 0.000 0.193 166 E C 2.094 178.766 176.600 0.120 0.000 0.988 166 E CA 1.106 57.549 56.400 0.071 0.000 0.828 166 E CB -0.089 29.654 29.700 0.071 0.000 0.763 166 E HN 0.531 nan 8.360 nan 0.000 0.478 167 L N -0.146 121.142 121.223 0.108 0.000 2.554 167 L HA 0.174 4.468 4.340 -0.077 0.000 0.225 167 L C 2.336 179.274 176.870 0.114 0.000 1.104 167 L CA 0.148 55.081 54.840 0.155 0.000 0.866 167 L CB -0.098 42.017 42.059 0.094 0.000 1.047 167 L HN 0.140 nan 8.230 nan 0.000 0.468 168 G N 1.846 110.680 108.800 0.056 0.000 2.440 168 G HA2 -0.193 3.721 3.960 -0.077 0.000 0.218 168 G HA3 -0.193 3.721 3.960 -0.077 0.000 0.218 168 G C -0.583 174.310 174.900 -0.012 0.000 1.154 168 G CA 0.703 45.816 45.100 0.021 0.000 0.767 168 G HN 0.313 nan 8.290 nan 0.000 0.552 169 P HA -0.073 nan 4.420 nan 0.000 0.219 169 P C 1.085 178.237 177.300 -0.247 0.000 1.146 169 P CA 0.876 63.875 63.100 -0.168 0.000 0.808 169 P CB -0.029 31.526 31.700 -0.241 0.000 0.779 170 H N -0.733 118.337 119.070 -0.000 0.000 2.524 170 H HA 0.210 4.719 4.556 -0.077 0.000 0.280 170 H C 0.398 175.723 175.328 -0.005 0.000 1.018 170 H CA 0.212 56.259 56.048 -0.001 0.000 1.165 170 H CB -0.195 29.567 29.762 0.001 0.000 1.411 170 H HN 0.145 nan 8.280 nan 0.000 0.569 171 K N 0.591 121.025 120.400 0.058 0.000 3.035 171 K HA -0.169 4.106 4.320 -0.077 0.000 0.262 171 K C -0.497 176.126 176.600 0.039 0.000 1.024 171 K CA 0.428 56.734 56.287 0.032 0.000 0.748 171 K CB -1.540 30.970 32.500 0.017 0.000 1.247 171 K HN 0.334 nan 8.250 nan 0.000 0.482 172 I N 1.447 122.052 120.570 0.057 0.000 2.355 172 I HA 0.213 4.337 4.170 -0.077 0.000 0.288 172 I C 0.526 176.660 176.117 0.028 0.000 0.999 172 I CA -0.640 60.684 61.300 0.040 0.000 1.163 172 I CB 1.256 39.284 38.000 0.048 0.000 1.316 172 I HN 0.044 nan 8.210 nan 0.000 0.454 173 R N 4.784 125.291 120.500 0.011 0.000 2.457 173 R HA 0.738 5.032 4.340 -0.077 0.000 0.284 173 R C -1.095 175.210 176.300 0.008 0.000 1.024 173 R CA -0.725 55.379 56.100 0.005 0.000 1.025 173 R CB 1.960 32.252 30.300 -0.013 0.000 1.063 173 R HN 0.326 nan 8.270 nan 0.000 0.493 174 V N 2.923 122.845 119.914 0.014 0.000 2.567 174 V HA 0.342 4.416 4.120 -0.077 0.000 0.298 174 V C -0.698 175.411 176.094 0.025 0.000 1.047 174 V CA -0.971 61.340 62.300 0.019 0.000 0.880 174 V CB 1.620 33.458 31.823 0.025 0.000 1.009 174 V HN 0.785 nan 8.190 nan 0.000 0.429 175 N N 2.065 120.781 118.700 0.026 0.000 2.405 175 N HA 0.864 5.558 4.740 -0.077 0.000 0.285 175 N C -0.670 174.867 175.510 0.046 0.000 1.262 175 N CA -0.423 52.651 53.050 0.040 0.000 0.773 175 N CB 2.857 41.367 38.487 0.039 0.000 1.490 175 N HN 0.789 nan 8.380 nan 0.000 0.486 176 A N 0.498 123.356 122.820 0.063 0.000 2.355 176 A HA 0.719 4.993 4.320 -0.077 0.000 0.324 176 A C -0.616 177.012 177.584 0.074 0.000 1.117 176 A CA -0.538 51.538 52.037 0.065 0.000 0.785 176 A CB 1.016 20.062 19.000 0.077 0.000 1.254 176 A HN 0.317 nan 8.150 nan 0.000 0.453 177 V N 1.466 121.413 119.914 0.056 0.000 2.581 177 V HA 0.408 4.483 4.120 -0.077 0.000 0.303 177 V C -0.660 175.445 176.094 0.018 0.000 1.041 177 V CA -0.726 61.597 62.300 0.039 0.000 0.907 177 V CB 1.763 33.605 31.823 0.031 0.000 0.994 177 V HN 0.889 nan 8.190 nan 0.000 0.442 178 N N 4.028 122.703 118.700 -0.041 0.000 2.804 178 N HA 0.419 5.113 4.740 -0.077 0.000 0.251 178 N C -3.008 172.369 175.510 -0.222 0.000 1.250 178 N CA -1.082 51.911 53.050 -0.095 0.000 0.820 178 N CB 1.648 40.089 38.487 -0.076 0.000 1.156 178 N HN 0.400 nan 8.380 nan 0.000 0.512 179 P HA 0.141 nan 4.420 nan 0.000 0.276 179 P C 0.466 177.646 177.300 -0.200 0.000 1.244 179 P CA -0.294 62.714 63.100 -0.153 0.000 0.801 179 P CB 0.980 32.635 31.700 -0.074 0.000 1.006 180 T N 0.364 114.781 114.554 -0.227 0.000 2.753 180 T HA 0.145 4.449 4.350 -0.077 0.000 0.309 180 T C 0.055 174.593 174.700 -0.271 0.000 1.043 180 T CA -0.552 61.380 62.100 -0.280 0.000 0.964 180 T CB 0.053 68.793 68.868 -0.212 0.000 1.206 180 T HN 0.093 nan 8.240 nan 0.000 0.528 181 V N 2.178 121.820 119.914 -0.453 0.000 2.625 181 V HA 0.104 4.178 4.120 -0.077 0.000 0.305 181 V C 0.121 176.028 176.094 -0.311 0.000 1.055 181 V CA 0.184 62.120 62.300 -0.607 0.000 1.209 181 V CB 0.171 31.146 31.823 -1.414 0.000 0.877 181 V HN 0.553 nan 8.190 nan 0.000 0.489 182 V N 6.911 126.703 119.914 -0.203 0.000 2.448 182 V HA 0.349 4.423 4.120 -0.077 0.000 0.295 182 V C 0.276 176.316 176.094 -0.090 0.000 1.025 182 V CA -0.846 61.404 62.300 -0.083 0.000 0.859 182 V CB 1.787 33.589 31.823 -0.035 0.000 0.988 182 V HN 0.755 nan 8.190 nan 0.000 0.431 183 M N 5.772 125.343 119.600 -0.049 0.000 2.685 183 M HA 0.244 4.678 4.480 -0.077 0.000 0.316 183 M C 0.427 176.718 176.300 -0.015 0.000 1.523 183 M CA 0.506 55.786 55.300 -0.034 0.000 1.472 183 M CB -0.550 32.054 32.600 0.007 0.000 1.525 183 M HN 0.942 nan 8.290 nan 0.000 0.471 184 T N -1.764 112.777 114.554 -0.021 0.000 2.693 184 T HA 0.462 4.766 4.350 -0.077 0.000 0.278 184 T C 1.189 175.881 174.700 -0.014 0.000 0.994 184 T CA -0.160 61.932 62.100 -0.013 0.000 1.033 184 T CB 0.962 69.822 68.868 -0.013 0.000 1.342 184 T HN 0.471 nan 8.240 nan 0.000 0.538 185 S N 0.394 116.086 115.700 -0.014 0.000 2.374 185 S HA -0.232 4.192 4.470 -0.077 0.000 0.227 185 S C 2.085 176.670 174.600 -0.025 0.000 1.037 185 S CA 1.619 59.808 58.200 -0.018 0.000 1.024 185 S CB -0.954 62.235 63.200 -0.018 0.000 0.861 185 S HN 0.649 nan 8.310 nan 0.000 0.456 186 M N 1.810 121.396 119.600 -0.024 0.000 2.059 186 M HA 0.029 4.463 4.480 -0.077 0.000 0.259 186 M C 2.379 178.676 176.300 -0.006 0.000 1.072 186 M CA 2.004 57.284 55.300 -0.033 0.000 1.117 186 M CB -1.056 31.526 32.600 -0.031 0.000 1.320 186 M HN 0.499 nan 8.290 nan 0.000 0.408 187 G N -0.621 108.182 108.800 0.006 0.000 2.446 187 G HA2 -0.271 3.643 3.960 -0.077 0.000 0.217 187 G HA3 -0.271 3.643 3.960 -0.077 0.000 0.217 187 G C 1.246 176.196 174.900 0.083 0.000 1.168 187 G CA 0.724 45.848 45.100 0.041 0.000 0.771 187 G HN 0.601 nan 8.290 nan 0.000 0.551 188 Q N 0.122 119.932 119.800 0.016 0.000 2.217 188 Q HA 0.557 4.851 4.340 -0.077 0.000 0.226 188 Q C 2.009 178.000 176.000 -0.015 0.000 0.875 188 Q CA 0.103 55.913 55.803 0.012 0.000 0.974 188 Q CB 0.275 29.017 28.738 0.006 0.000 1.079 188 Q HN 0.426 nan 8.270 nan 0.000 0.463 189 A N -0.530 122.267 122.820 -0.038 0.000 1.850 189 A HA -0.086 4.188 4.320 -0.077 0.000 0.212 189 A C 1.977 179.483 177.584 -0.131 0.000 1.208 189 A CA 1.683 53.672 52.037 -0.080 0.000 0.609 189 A CB -0.299 18.643 19.000 -0.097 0.000 0.860 189 A HN 0.481 nan 8.150 nan 0.000 0.448 190 T N -5.828 108.592 114.554 -0.223 0.000 2.990 190 T HA 0.036 4.340 4.350 -0.077 0.000 0.249 190 T C 1.004 175.397 174.700 -0.511 0.000 1.039 190 T CA 0.132 61.990 62.100 -0.404 0.000 1.036 190 T CB -0.362 68.171 68.868 -0.558 0.000 0.994 190 T HN 0.543 nan 8.240 nan 0.000 0.489 191 W N 1.693 122.914 121.300 -0.132 0.000 3.330 191 W HA 0.561 5.176 4.660 -0.076 0.000 0.348 191 W C 2.269 178.720 176.519 -0.115 0.000 1.205 191 W CA -0.605 56.642 57.345 -0.164 0.000 1.841 191 W CB 0.141 29.407 29.460 -0.325 0.000 1.084 191 W HN 0.153 nan 8.180 nan 0.000 0.665 192 S N -0.067 115.657 115.700 0.039 0.000 2.461 192 S HA -0.107 4.317 4.470 -0.077 0.000 0.228 192 S C 0.570 175.195 174.600 0.041 0.000 1.005 192 S CA 0.400 58.622 58.200 0.037 0.000 0.942 192 S CB -0.350 62.852 63.200 0.003 0.000 0.776 192 S HN 0.024 nan 8.310 nan 0.000 0.514 193 D N 2.110 122.514 120.400 0.006 0.000 2.358 193 D HA 0.113 4.707 4.640 -0.077 0.000 0.258 193 D C -1.473 174.863 176.300 0.059 0.000 1.223 193 D CA -1.959 52.047 54.000 0.010 0.000 0.886 193 D CB 1.450 42.200 40.800 -0.083 0.000 1.120 193 D HN 0.163 nan 8.370 nan 0.000 0.482 194 P HA -0.145 nan 4.420 nan 0.000 0.228 194 P C 0.551 177.966 177.300 0.193 0.000 1.151 194 P CA 1.180 64.371 63.100 0.151 0.000 0.770 194 P CB -0.037 31.742 31.700 0.132 0.000 0.786 195 H N -2.446 116.688 119.070 0.108 0.000 2.885 195 H HA 0.327 4.837 4.556 -0.076 0.000 0.260 195 H C 1.726 177.138 175.328 0.140 0.000 0.985 195 H CA 0.155 56.267 56.048 0.108 0.000 1.210 195 H CB -0.192 29.614 29.762 0.073 0.000 1.466 195 H HN -0.221 nan 8.280 nan 0.000 0.493 196 K N 1.315 121.486 120.400 -0.381 0.000 2.062 196 K HA 0.200 4.474 4.320 -0.077 0.000 0.205 196 K C 2.295 179.054 176.600 0.266 0.000 1.051 196 K CA 1.369 57.567 56.287 -0.148 0.000 0.941 196 K CB -0.407 31.951 32.500 -0.236 0.000 0.719 196 K HN 0.431 nan 8.250 nan 0.000 0.440 197 A N 0.550 123.570 122.820 0.333 0.000 2.014 197 A HA -0.134 4.140 4.320 -0.077 0.000 0.218 197 A C 1.993 179.796 177.584 0.365 0.000 1.163 197 A CA 1.553 53.889 52.037 0.497 0.000 0.652 197 A CB -0.308 18.989 19.000 0.495 0.000 0.808 197 A HN 0.167 nan 8.150 nan 0.000 0.449 198 K N -0.214 120.330 120.400 0.239 0.000 2.026 198 K HA -0.093 4.181 4.320 -0.077 0.000 0.208 198 K C 1.957 178.647 176.600 0.151 0.000 1.048 198 K CA 2.280 58.667 56.287 0.167 0.000 0.929 198 K CB -0.740 31.862 32.500 0.171 0.000 0.713 198 K HN 0.363 nan 8.250 nan 0.000 0.439 199 T N 0.782 115.447 114.554 0.186 0.000 2.746 199 T HA -0.158 4.146 4.350 -0.077 0.000 0.267 199 T C 1.753 176.567 174.700 0.191 0.000 1.039 199 T CA 1.668 63.873 62.100 0.174 0.000 1.142 199 T CB -0.203 68.777 68.868 0.186 0.000 0.866 199 T HN 0.264 nan 8.240 nan 0.000 0.444 200 M N 0.272 120.015 119.600 0.238 0.000 2.117 200 M HA -0.060 4.374 4.480 -0.077 0.000 0.262 200 M C 2.018 178.413 176.300 0.158 0.000 1.065 200 M CA 1.315 56.760 55.300 0.242 0.000 1.114 200 M CB -0.198 32.449 32.600 0.079 0.000 1.361 200 M HN 0.148 nan 8.290 nan 0.000 0.408 201 L N 1.187 122.425 121.223 0.025 0.000 2.042 201 L HA -0.246 4.048 4.340 -0.077 0.000 0.210 201 L C 1.868 178.688 176.870 -0.083 0.000 1.076 201 L CA 1.852 56.569 54.840 -0.206 0.000 0.749 201 L CB -1.364 40.533 42.059 -0.269 0.000 0.893 201 L HN 0.340 nan 8.230 nan 0.000 0.432 202 N N -0.435 118.262 118.700 -0.004 0.000 2.272 202 N HA -0.152 4.542 4.740 -0.077 0.000 0.185 202 N C 1.716 177.227 175.510 0.002 0.000 1.014 202 N CA 0.887 53.938 53.050 0.002 0.000 0.870 202 N CB -0.229 38.275 38.487 0.028 0.000 0.975 202 N HN 0.341 nan 8.380 nan 0.000 0.433 203 R N -0.168 120.358 120.500 0.043 0.000 2.310 203 R HA 0.249 4.543 4.340 -0.077 0.000 0.202 203 R C -0.089 176.213 176.300 0.004 0.000 0.933 203 R CA 0.101 56.196 56.100 -0.009 0.000 1.054 203 R CB 0.267 30.540 30.300 -0.044 0.000 0.985 203 R HN 0.162 nan 8.270 nan 0.000 0.489 204 I N 1.574 122.171 120.570 0.045 0.000 2.306 204 I HA 0.172 4.296 4.170 -0.077 0.000 0.288 204 I C -1.726 174.364 176.117 -0.044 0.000 1.036 204 I CA -2.364 58.951 61.300 0.025 0.000 1.221 204 I CB 1.818 39.803 38.000 -0.026 0.000 1.385 204 I HN -0.235 nan 8.210 nan 0.000 0.472 205 P HA -0.172 nan 4.420 nan 0.000 0.217 205 P C 1.454 178.717 177.300 -0.062 0.000 1.151 205 P CA 1.421 64.490 63.100 -0.050 0.000 0.849 205 P CB 0.208 31.883 31.700 -0.042 0.000 0.787 206 L N -2.633 118.544 121.223 -0.077 0.000 2.599 206 L HA 0.171 4.465 4.340 -0.077 0.000 0.230 206 L C 1.389 178.195 176.870 -0.107 0.000 1.141 206 L CA 0.578 55.363 54.840 -0.091 0.000 0.877 206 L CB -1.155 40.838 42.059 -0.109 0.000 1.009 206 L HN 0.122 nan 8.230 nan 0.000 0.447 207 G N 1.759 110.486 108.800 -0.123 0.000 2.225 207 G HA2 -0.309 3.605 3.960 -0.077 0.000 0.267 207 G HA3 -0.309 3.605 3.960 -0.077 0.000 0.267 207 G C 0.131 174.902 174.900 -0.216 0.000 1.024 207 G CA 0.966 45.976 45.100 -0.150 0.000 0.784 207 G HN 0.581 nan 8.290 nan 0.000 0.507 208 K N -1.790 118.448 120.400 -0.269 0.000 2.575 208 K HA 0.734 5.008 4.320 -0.077 0.000 0.279 208 K C -0.727 175.653 176.600 -0.368 0.000 0.969 208 K CA -1.429 54.666 56.287 -0.319 0.000 0.868 208 K CB 1.034 33.445 32.500 -0.148 0.000 1.457 208 K HN -0.054 nan 8.250 nan 0.000 0.426 209 F N 1.117 121.021 119.950 -0.078 0.000 2.378 209 F HA 0.477 4.956 4.527 -0.080 0.000 0.319 209 F C 0.906 176.664 175.800 -0.071 0.000 1.155 209 F CA -0.401 57.533 58.000 -0.110 0.000 1.157 209 F CB 0.867 39.794 39.000 -0.121 0.000 1.252 209 F HN 0.742 nan 8.300 nan 0.000 0.550 210 A N 1.073 123.982 122.820 0.148 0.000 2.401 210 A HA 0.356 4.630 4.320 -0.077 0.000 0.259 210 A C 0.022 177.731 177.584 0.208 0.000 1.103 210 A CA -0.646 51.471 52.037 0.132 0.000 0.789 210 A CB -0.031 18.997 19.000 0.046 0.000 1.035 210 A HN 0.616 nan 8.150 nan 0.000 0.491 211 E N 1.629 122.060 120.200 0.384 0.000 2.349 211 E HA 0.168 4.472 4.350 -0.077 0.000 0.265 211 E C 1.352 177.976 176.600 0.040 0.000 1.064 211 E CA -0.500 55.970 56.400 0.115 0.000 0.886 211 E CB 1.204 30.857 29.700 -0.078 0.000 1.036 211 E HN 0.339 nan 8.360 nan 0.000 0.413 212 V N 1.902 121.812 119.914 -0.007 0.000 2.317 212 V HA -0.312 3.762 4.120 -0.077 0.000 0.251 212 V C 2.341 178.408 176.094 -0.045 0.000 1.065 212 V CA 2.452 64.743 62.300 -0.016 0.000 1.049 212 V CB -0.440 31.372 31.823 -0.018 0.000 0.651 212 V HN 0.763 nan 8.190 nan 0.000 0.450 213 E N -0.953 119.175 120.200 -0.120 0.000 2.118 213 E HA -0.271 4.033 4.350 -0.077 0.000 0.195 213 E C 2.181 178.696 176.600 -0.142 0.000 0.992 213 E CA 1.455 57.763 56.400 -0.152 0.000 0.804 213 E CB -0.110 29.458 29.700 -0.219 0.000 0.741 213 E HN 0.740 nan 8.360 nan 0.000 0.458 214 H N -0.240 118.821 119.070 -0.015 0.000 2.319 214 H HA -0.120 4.391 4.556 -0.075 0.000 0.299 214 H C 2.372 177.689 175.328 -0.019 0.000 1.092 214 H CA 1.678 57.713 56.048 -0.022 0.000 1.302 214 H CB -0.395 29.348 29.762 -0.031 0.000 1.373 214 H HN 0.144 nan 8.280 nan 0.000 0.497 215 V N 0.620 120.593 119.914 0.099 0.000 2.307 215 V HA -0.177 3.897 4.120 -0.077 0.000 0.245 215 V C 2.873 178.992 176.094 0.042 0.000 1.045 215 V CA 1.235 63.567 62.300 0.053 0.000 1.024 215 V CB -0.741 31.101 31.823 0.031 0.000 0.651 215 V HN 0.154 nan 8.190 nan 0.000 0.449 216 V N 0.727 120.657 119.914 0.026 0.000 2.343 216 V HA -0.249 3.825 4.120 -0.077 0.000 0.247 216 V C 2.410 178.526 176.094 0.038 0.000 1.051 216 V CA 2.143 64.457 62.300 0.023 0.000 1.036 216 V CB -0.912 30.914 31.823 0.005 0.000 0.654 216 V HN 0.546 nan 8.190 nan 0.000 0.451 217 N N 0.593 119.313 118.700 0.033 0.000 2.069 217 N HA -0.159 4.535 4.740 -0.077 0.000 0.191 217 N C 1.894 177.458 175.510 0.091 0.000 1.031 217 N CA 1.824 54.903 53.050 0.048 0.000 0.852 217 N CB -0.582 37.923 38.487 0.029 0.000 1.018 217 N HN 0.502 nan 8.380 nan 0.000 0.423 218 A N 1.127 123.998 122.820 0.085 0.000 1.877 218 A HA -0.075 4.200 4.320 -0.077 0.000 0.216 218 A C 2.366 180.040 177.584 0.151 0.000 1.186 218 A CA 0.975 53.085 52.037 0.122 0.000 0.620 218 A CB -0.708 18.338 19.000 0.077 0.000 0.822 218 A HN 0.235 nan 8.150 nan 0.000 0.443 219 I N -0.185 120.442 120.570 0.094 0.000 2.127 219 I HA -0.303 3.821 4.170 -0.077 0.000 0.241 219 I C 2.438 178.602 176.117 0.077 0.000 1.075 219 I CA 1.350 62.694 61.300 0.074 0.000 1.334 219 I CB -0.461 37.567 38.000 0.046 0.000 1.040 219 I HN 0.300 nan 8.210 nan 0.000 0.405 220 L N -0.248 121.025 121.223 0.084 0.000 2.012 220 L HA -0.265 4.029 4.340 -0.077 0.000 0.210 220 L C 2.646 179.581 176.870 0.108 0.000 1.073 220 L CA 1.673 56.560 54.840 0.079 0.000 0.748 220 L CB -0.699 41.403 42.059 0.070 0.000 0.891 220 L HN 0.244 nan 8.230 nan 0.000 0.431 221 F N 0.620 120.580 119.950 0.015 0.000 2.126 221 F HA -0.243 4.235 4.527 -0.081 0.000 0.299 221 F C 2.259 178.076 175.800 0.028 0.000 1.096 221 F CA 1.504 59.517 58.000 0.021 0.000 1.255 221 F CB -0.025 38.987 39.000 0.019 0.000 0.997 221 F HN -0.110 nan 8.300 nan 0.000 0.479 222 L N -0.110 121.087 121.223 -0.042 0.000 2.217 222 L HA -0.187 4.107 4.340 -0.077 0.000 0.211 222 L C 2.292 179.094 176.870 -0.113 0.000 1.107 222 L CA 0.709 55.472 54.840 -0.128 0.000 0.783 222 L CB -0.545 41.527 42.059 0.021 0.000 0.919 222 L HN 0.260 nan 8.230 nan 0.000 0.442 223 L N -0.675 120.515 121.223 -0.055 0.000 2.156 223 L HA -0.064 4.230 4.340 -0.077 0.000 0.208 223 L C 1.631 178.468 176.870 -0.054 0.000 1.095 223 L CA 0.212 55.030 54.840 -0.037 0.000 0.770 223 L CB -0.351 41.707 42.059 -0.003 0.000 0.914 223 L HN 0.322 nan 8.230 nan 0.000 0.439 224 S N -1.243 114.406 115.700 -0.085 0.000 2.603 224 S HA 0.040 4.464 4.470 -0.077 0.000 0.268 224 S C 0.683 175.227 174.600 -0.094 0.000 1.317 224 S CA -0.749 57.419 58.200 -0.052 0.000 1.012 224 S CB 1.035 64.225 63.200 -0.016 0.000 0.926 224 S HN 0.090 nan 8.310 nan 0.000 0.539 225 D N 0.832 121.224 120.400 -0.013 0.000 2.351 225 D HA -0.060 4.534 4.640 -0.077 0.000 0.216 225 D C 1.733 178.006 176.300 -0.044 0.000 0.968 225 D CA 0.527 54.512 54.000 -0.025 0.000 0.899 225 D CB -0.133 40.668 40.800 0.001 0.000 0.907 225 D HN 0.427 nan 8.370 nan 0.000 0.514 226 R N 0.574 121.040 120.500 -0.056 0.000 2.200 226 R HA -0.044 4.250 4.340 -0.077 0.000 0.234 226 R C 1.500 177.659 176.300 -0.235 0.000 1.127 226 R CA 0.635 56.702 56.100 -0.055 0.000 0.989 226 R CB -0.659 29.688 30.300 0.078 0.000 0.869 226 R HN 0.217 nan 8.270 nan 0.000 0.459 227 S N -1.014 114.395 115.700 -0.485 0.000 2.506 227 S HA 0.213 4.637 4.470 -0.077 0.000 0.245 227 S C 1.346 175.830 174.600 -0.194 0.000 1.088 227 S CA -0.142 57.771 58.200 -0.478 0.000 1.099 227 S CB 0.740 63.429 63.200 -0.851 0.000 0.805 227 S HN 0.258 nan 8.310 nan 0.000 0.461 228 G N 1.339 110.071 108.800 -0.113 0.000 2.535 228 G HA2 -0.036 3.878 3.960 -0.077 0.000 0.218 228 G HA3 -0.036 3.878 3.960 -0.077 0.000 0.218 228 G C 0.956 175.837 174.900 -0.033 0.000 1.122 228 G CA 0.429 45.493 45.100 -0.061 0.000 0.769 228 G HN 0.538 nan 8.290 nan 0.000 0.549 229 M N 1.045 120.634 119.600 -0.019 0.000 2.502 229 M HA 0.199 4.633 4.480 -0.077 0.000 0.351 229 M C -0.356 175.949 176.300 0.009 0.000 1.118 229 M CA 0.275 55.575 55.300 0.000 0.000 0.952 229 M CB 0.537 33.145 32.600 0.013 0.000 1.424 229 M HN -0.143 nan 8.290 nan 0.000 0.529 230 T N 0.524 115.076 114.554 -0.003 0.000 2.772 230 T HA 0.499 4.803 4.350 -0.077 0.000 0.288 230 T C -0.180 174.523 174.700 0.005 0.000 0.994 230 T CA -0.092 62.017 62.100 0.015 0.000 0.951 230 T CB 1.955 70.841 68.868 0.030 0.000 0.933 230 T HN 0.113 nan 8.240 nan 0.000 0.447 231 T N 1.256 115.822 114.554 0.020 0.000 2.932 231 T HA 0.548 4.852 4.350 -0.077 0.000 0.318 231 T C 0.767 175.485 174.700 0.031 0.000 1.265 231 T CA 0.605 62.717 62.100 0.020 0.000 1.036 231 T CB 1.013 69.889 68.868 0.013 0.000 1.209 231 T HN 0.958 nan 8.240 nan 0.000 0.484 232 G N 2.210 111.030 108.800 0.034 0.000 2.148 232 G HA2 -0.231 3.683 3.960 -0.077 0.000 0.254 232 G HA3 -0.231 3.683 3.960 -0.077 0.000 0.254 232 G C 0.262 175.191 174.900 0.050 0.000 0.981 232 G CA 0.792 45.916 45.100 0.039 0.000 0.670 232 G HN 1.554 nan 8.290 nan 0.000 0.528 233 S N -0.618 115.119 115.700 0.060 0.000 2.693 233 S HA 0.785 5.209 4.470 -0.077 0.000 0.276 233 S C 0.132 174.794 174.600 0.102 0.000 1.192 233 S CA 0.537 58.786 58.200 0.082 0.000 0.994 233 S CB 1.994 65.248 63.200 0.091 0.000 1.012 233 S HN 1.476 nan 8.310 nan 0.000 0.550 234 T N 0.176 114.815 114.554 0.142 0.000 2.991 234 T HA 0.421 4.725 4.350 -0.077 0.000 0.347 234 T C -0.492 174.346 174.700 0.230 0.000 1.122 234 T CA -0.605 61.616 62.100 0.201 0.000 1.062 234 T CB 0.103 69.137 68.868 0.277 0.000 1.043 234 T HN 0.690 nan 8.240 nan 0.000 0.491 235 L N 5.783 127.093 121.223 0.146 0.000 2.295 235 L HA 0.400 4.695 4.340 -0.077 0.000 0.288 235 L C -2.207 174.663 176.870 0.000 0.000 1.079 235 L CA -2.404 52.496 54.840 0.101 0.000 0.830 235 L CB 1.059 43.179 42.059 0.101 0.000 1.200 235 L HN 0.382 nan 8.230 nan 0.000 0.438 236 P HA 0.037 nan 4.420 nan 0.000 0.276 236 P C -0.554 176.603 177.300 -0.239 0.000 1.235 236 P CA -0.110 62.773 63.100 -0.361 0.000 0.772 236 P CB 1.487 32.899 31.700 -0.481 0.000 0.871 237 V N 3.511 123.268 119.914 -0.262 0.000 2.592 237 V HA 0.124 4.198 4.120 -0.077 0.000 0.278 237 V C 0.490 176.451 176.094 -0.223 0.000 1.087 237 V CA -0.109 62.081 62.300 -0.183 0.000 1.282 237 V CB -0.210 31.557 31.823 -0.093 0.000 1.543 237 V HN 0.565 nan 8.190 nan 0.000 0.606 238 E N 0.042 120.079 120.200 -0.271 0.000 2.812 238 E HA 0.362 4.666 4.350 -0.077 0.000 0.211 238 E C 1.260 177.775 176.600 -0.140 0.000 0.986 238 E CA 0.044 56.294 56.400 -0.250 0.000 1.119 238 E CB 0.408 29.866 29.700 -0.404 0.000 1.046 238 E HN 0.418 nan 8.360 nan 0.000 0.474 239 G N 0.592 109.302 108.800 -0.149 0.000 2.233 239 G HA2 -0.147 3.767 3.960 -0.077 0.000 0.270 239 G HA3 -0.147 3.767 3.960 -0.077 0.000 0.270 239 G C 1.109 175.972 174.900 -0.062 0.000 1.011 239 G CA 0.687 45.717 45.100 -0.117 0.000 0.762 239 G HN 1.457 nan 8.290 nan 0.000 0.511 240 G N -1.961 106.813 108.800 -0.043 0.000 2.157 240 G HA2 -0.197 3.717 3.960 -0.077 0.000 0.239 240 G HA3 -0.197 3.717 3.960 -0.077 0.000 0.239 240 G C 0.932 175.866 174.900 0.057 0.000 0.982 240 G CA 0.875 45.977 45.100 0.004 0.000 0.650 240 G HN 1.404 nan 8.290 nan 0.000 0.527 241 F N 0.426 120.332 119.950 -0.074 0.000 2.120 241 F HA -0.020 4.457 4.527 -0.083 0.000 0.300 241 F C 2.253 178.145 175.800 0.154 0.000 1.095 241 F CA 2.605 60.599 58.000 -0.011 0.000 1.249 241 F CB -0.082 38.875 39.000 -0.071 0.000 0.995 241 F HN 0.279 nan 8.300 nan 0.000 0.480 242 W N 0.291 121.683 121.300 0.153 0.000 2.421 242 W HA 0.012 4.681 4.660 0.015 0.000 0.270 242 W C 2.456 178.951 176.519 -0.040 0.000 1.233 242 W CA 1.023 58.404 57.345 0.060 0.000 1.226 242 W CB -1.629 27.887 29.460 0.093 0.000 1.121 242 W HN 0.152 nan 8.180 nan 0.000 0.579 243 A N -0.663 122.258 122.820 0.168 0.000 2.119 243 A HA 0.055 4.329 4.320 -0.077 0.000 0.216 243 A C 1.117 178.699 177.584 -0.004 0.000 1.152 243 A CA 1.283 53.364 52.037 0.074 0.000 0.708 243 A CB -0.730 18.301 19.000 0.051 0.000 0.805 243 A HN 0.188 nan 8.150 nan 0.000 0.460 244 C N 0.000 119.258 119.300 -0.069 0.000 2.653 244 C HA 0.000 4.414 4.460 -0.077 0.000 0.325 244 C CA 0.000 58.957 59.018 -0.102 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