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 1rd8_1_A DATA FIRST_RESID 10 DATA SEQUENCE EDTICIGYHN NSTDTVDTVX XLEKNTVTHS VNLLEDSHNG KLcKKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTSSWSYIVE TSNSENTcYP GDFIDYEELR DATA SEQUENCE EQLSSVSSFE KFEIFSSWPN HETKGVTAAc SYAGASSFYR NLLWLTKKGS DATA SEQUENCE SYPKLSKSYV NNKGKEVLVL WGVHHPPTGT DQQSLYQNAD AYVSVGSSKY DATA SEQUENCE NRRFTPEIAA RPKVRDQAGR MNYYWTLLEP GDTITFEATG NLIAPWYAFA DATA SEQUENCE LNRGGSGIIT SDAPVHDcNT KcQTPHGAIN SSLPFQNIHP VTIGEcPKYV DATA SEQUENCE RSTKLRMATG LRNIPSIQSR 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.599 176.600 -0.002 0.000 1.382 10 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 10 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 11 D N 1.623 122.022 120.400 -0.002 0.000 2.488 11 D HA 0.248 4.887 4.640 -0.003 0.000 0.238 11 D C -0.179 176.121 176.300 -0.001 0.000 1.138 11 D CA 0.656 54.655 54.000 -0.002 0.000 0.873 11 D CB 0.927 41.726 40.800 -0.001 0.000 1.183 11 D HN 0.188 nan 8.370 nan 0.000 0.458 12 T N 1.795 116.348 114.554 -0.001 0.000 2.952 12 T HA 0.589 4.938 4.350 -0.003 0.000 0.305 12 T C -0.811 173.889 174.700 -0.001 0.000 1.064 12 T CA -0.600 61.500 62.100 -0.001 0.000 1.008 12 T CB 1.029 69.896 68.868 -0.002 0.000 1.078 12 T HN 0.311 nan 8.240 nan 0.000 0.459 13 I N 2.951 123.522 120.570 0.001 0.000 2.548 13 I HA 0.537 4.706 4.170 -0.003 0.000 0.287 13 I C -1.052 175.068 176.117 0.005 0.000 1.103 13 I CA -0.502 60.799 61.300 0.002 0.000 1.049 13 I CB 0.712 38.714 38.000 0.003 0.000 1.232 13 I HN 0.656 nan 8.210 nan 0.000 0.429 14 C N 7.379 126.682 119.300 0.004 0.000 2.341 14 C HA 0.636 5.095 4.460 -0.003 0.000 0.338 14 C C -0.006 174.992 174.990 0.015 0.000 1.257 14 C CA -0.612 58.411 59.018 0.009 0.000 1.883 14 C CB 0.537 28.280 27.740 0.004 0.000 2.334 14 C HN 0.596 nan 8.230 nan 0.000 0.524 15 I N 1.457 122.042 120.570 0.024 0.000 2.377 15 I HA 0.965 5.133 4.170 -0.003 0.000 0.293 15 I C 0.146 176.295 176.117 0.053 0.000 0.987 15 I CA 0.088 61.410 61.300 0.036 0.000 1.185 15 I CB 1.048 39.069 38.000 0.034 0.000 1.341 15 I HN 0.770 nan 8.210 nan 0.000 0.455 16 G N 4.458 113.301 108.800 0.072 0.000 2.664 16 G HA2 0.588 4.547 3.960 -0.003 0.000 0.303 16 G HA3 0.588 4.547 3.960 -0.003 0.000 0.303 16 G C -1.956 173.053 174.900 0.183 0.000 1.243 16 G CA -0.454 44.715 45.100 0.115 0.000 0.826 16 G HN 0.954 nan 8.290 nan 0.000 0.498 17 Y N -0.818 119.506 120.300 0.041 0.000 2.492 17 Y HA 0.848 5.396 4.550 -0.003 0.000 0.346 17 Y C -0.607 175.344 175.900 0.085 0.000 0.997 17 Y CA -1.362 56.769 58.100 0.052 0.000 1.025 17 Y CB 1.336 39.810 38.460 0.023 0.000 1.263 17 Y HN 0.886 nan 8.280 nan 0.000 0.454 18 H N 1.488 120.535 119.070 -0.037 0.000 2.850 18 H HA 0.651 5.205 4.556 -0.003 0.000 0.297 18 H C -1.182 174.171 175.328 0.041 0.000 1.508 18 H CA -0.799 55.191 56.048 -0.097 0.000 1.513 18 H CB 1.360 31.103 29.762 -0.031 0.000 1.803 18 H HN 0.792 nan 8.280 nan 0.000 0.830 19 N N -0.041 118.475 118.700 -0.307 0.000 2.469 19 N HA 0.216 4.954 4.740 -0.003 0.000 0.286 19 N C -1.116 174.357 175.510 -0.061 0.000 1.275 19 N CA -0.812 52.161 53.050 -0.128 0.000 0.790 19 N CB 0.948 39.429 38.487 -0.010 0.000 1.446 19 N HN 0.540 nan 8.380 nan 0.000 0.501 20 N N 0.120 118.815 118.700 -0.009 0.000 2.458 20 N HA 0.143 4.882 4.740 -0.003 0.000 0.258 20 N C -0.504 175.005 175.510 -0.002 0.000 1.219 20 N CA 0.610 53.659 53.050 -0.002 0.000 0.902 20 N CB 0.531 39.024 38.487 0.011 0.000 1.076 20 N HN 0.411 nan 8.380 nan 0.000 0.455 21 S N -0.254 115.443 115.700 -0.004 0.000 2.543 21 S HA 0.369 4.838 4.470 -0.003 0.000 0.274 21 S C 0.157 174.752 174.600 -0.008 0.000 1.149 21 S CA -0.618 57.578 58.200 -0.006 0.000 0.866 21 S CB 0.864 64.063 63.200 -0.001 0.000 1.111 21 S HN 0.444 nan 8.310 nan 0.000 0.457 22 T N 1.361 115.906 114.554 -0.015 0.000 2.990 22 T HA 0.221 4.569 4.350 -0.003 0.000 0.250 22 T C -0.183 174.506 174.700 -0.018 0.000 1.041 22 T CA -0.058 62.033 62.100 -0.015 0.000 1.010 22 T CB -0.209 68.648 68.868 -0.017 0.000 1.003 22 T HN 0.578 nan 8.240 nan 0.000 0.499 23 D N 3.680 124.065 120.400 -0.026 0.000 2.586 23 D HA 0.094 4.732 4.640 -0.003 0.000 0.234 23 D C 0.250 176.541 176.300 -0.014 0.000 1.132 23 D CA 0.866 54.848 54.000 -0.029 0.000 0.860 23 D CB 0.527 41.302 40.800 -0.043 0.000 1.159 23 D HN 0.347 nan 8.370 nan 0.000 0.490 24 T N -0.642 113.903 114.554 -0.014 0.000 2.893 24 T HA 0.709 5.058 4.350 -0.003 0.000 0.293 24 T C -0.024 174.671 174.700 -0.008 0.000 1.027 24 T CA -0.924 61.171 62.100 -0.008 0.000 0.988 24 T CB 1.497 70.360 68.868 -0.009 0.000 1.043 24 T HN 0.197 nan 8.240 nan 0.000 0.461 25 V N -1.533 118.378 119.914 -0.005 0.000 3.156 25 V HA 0.913 5.032 4.120 -0.003 0.000 0.310 25 V C -1.787 174.302 176.094 -0.008 0.000 1.234 25 V CA -1.101 61.196 62.300 -0.005 0.000 1.065 25 V CB 2.085 33.908 31.823 0.001 0.000 1.088 25 V HN 0.861 nan 8.190 nan 0.000 0.451 26 D N 0.640 121.034 120.400 -0.011 0.000 2.575 26 D HA 0.789 5.428 4.640 -0.003 0.000 0.236 26 D C -0.267 176.025 176.300 -0.013 0.000 1.075 26 D CA 0.145 54.137 54.000 -0.013 0.000 0.860 26 D CB 2.128 42.917 40.800 -0.018 0.000 1.475 26 D HN 1.192 nan 8.370 nan 0.000 0.474 27 T N -2.799 111.747 114.554 -0.014 0.000 2.888 27 T HA 0.665 5.014 4.350 -0.003 0.000 0.288 27 T C 0.401 175.092 174.700 -0.015 0.000 1.063 27 T CA -0.770 61.322 62.100 -0.014 0.000 1.010 27 T CB 0.605 69.465 68.868 -0.013 0.000 1.214 27 T HN 0.186 nan 8.240 nan 0.000 0.533 32 E N 0.218 120.412 120.200 -0.010 0.000 2.367 32 E HA 0.383 4.731 4.350 -0.003 0.000 0.273 32 E C -0.255 176.339 176.600 -0.010 0.000 0.903 32 E CA -0.636 55.759 56.400 -0.008 0.000 0.764 32 E CB 2.859 32.555 29.700 -0.006 0.000 1.252 32 E HN -0.086 nan 8.360 nan 0.000 0.446 33 K N 0.597 120.992 120.400 -0.009 0.000 2.308 33 K HA 0.159 4.477 4.320 -0.003 0.000 0.197 33 K C -0.023 176.571 176.600 -0.010 0.000 1.049 33 K CA 0.401 56.682 56.287 -0.010 0.000 0.991 33 K CB 0.311 32.804 32.500 -0.010 0.000 0.836 33 K HN 0.306 nan 8.250 nan 0.000 0.500 34 N N -0.358 118.338 118.700 -0.007 0.000 2.308 34 N HA 0.181 4.919 4.740 -0.003 0.000 0.283 34 N C -1.983 173.524 175.510 -0.004 0.000 1.105 34 N CA -0.175 52.871 53.050 -0.007 0.000 0.840 34 N CB 2.111 40.594 38.487 -0.007 0.000 1.633 34 N HN -0.283 nan 8.380 nan 0.000 0.476 35 T N 1.632 116.189 114.554 0.005 0.000 3.066 35 T HA 0.428 4.776 4.350 -0.003 0.000 0.318 35 T C -0.658 174.049 174.700 0.012 0.000 0.979 35 T CA -0.532 61.572 62.100 0.006 0.000 1.025 35 T CB 0.394 69.266 68.868 0.006 0.000 1.002 35 T HN 0.394 nan 8.240 nan 0.000 0.453 36 V N 1.066 120.988 119.914 0.013 0.000 2.975 36 V HA 0.758 4.876 4.120 -0.003 0.000 0.318 36 V C 1.246 177.359 176.094 0.031 0.000 1.077 36 V CA -0.629 61.684 62.300 0.023 0.000 1.000 36 V CB 1.351 33.189 31.823 0.025 0.000 1.066 36 V HN 0.835 nan 8.190 nan 0.000 0.452 37 T N -1.769 112.814 114.554 0.049 0.000 3.194 37 T HA 0.210 4.558 4.350 -0.003 0.000 0.251 37 T C 0.374 175.158 174.700 0.139 0.000 1.132 37 T CA 0.682 62.820 62.100 0.063 0.000 1.028 37 T CB -0.864 68.035 68.868 0.051 0.000 0.976 37 T HN 1.173 nan 8.240 nan 0.000 0.535 38 H N 0.277 119.344 119.070 -0.006 0.000 2.987 38 H HA 0.327 4.881 4.556 -0.003 0.000 0.285 38 H C -1.735 173.591 175.328 -0.004 0.000 1.176 38 H CA -0.372 55.674 56.048 -0.004 0.000 1.596 38 H CB 1.246 31.007 29.762 -0.002 0.000 2.044 38 H HN 0.384 nan 8.280 nan 0.000 0.500 39 S N 2.302 118.073 115.700 0.119 0.000 2.588 39 S HA 0.704 5.172 4.470 -0.003 0.000 0.275 39 S C -0.691 173.985 174.600 0.127 0.000 1.130 39 S CA -0.395 57.890 58.200 0.142 0.000 0.855 39 S CB 2.259 65.482 63.200 0.038 0.000 1.116 39 S HN 0.751 nan 8.310 nan 0.000 0.472 40 V N -0.069 119.917 119.914 0.119 0.000 2.409 40 V HA 0.554 4.673 4.120 -0.003 0.000 0.291 40 V C 0.061 176.189 176.094 0.055 0.000 1.020 40 V CA -0.886 61.469 62.300 0.091 0.000 0.848 40 V CB 1.012 32.892 31.823 0.096 0.000 0.990 40 V HN 1.040 nan 8.190 nan 0.000 0.430 41 N N 3.477 122.200 118.700 0.038 0.000 2.452 41 N HA 0.209 4.947 4.740 -0.003 0.000 0.266 41 N C 0.444 175.987 175.510 0.056 0.000 1.209 41 N CA -0.318 52.754 53.050 0.037 0.000 0.929 41 N CB 0.940 39.441 38.487 0.024 0.000 1.063 41 N HN 0.824 nan 8.380 nan 0.000 0.472 42 L N 3.236 124.507 121.223 0.080 0.000 2.607 42 L HA 0.192 4.531 4.340 -0.003 0.000 0.228 42 L C 0.101 177.077 176.870 0.177 0.000 1.123 42 L CA -0.040 54.879 54.840 0.131 0.000 0.890 42 L CB 0.156 42.335 42.059 0.199 0.000 1.103 42 L HN 0.513 nan 8.230 nan 0.000 0.468 43 L N 0.464 121.760 121.223 0.122 0.000 2.296 43 L HA 0.369 4.708 4.340 -0.003 0.000 0.286 43 L C -0.079 176.839 176.870 0.082 0.000 1.023 43 L CA -0.300 54.612 54.840 0.119 0.000 0.812 43 L CB 1.403 43.501 42.059 0.065 0.000 1.223 43 L HN -0.134 nan 8.230 nan 0.000 0.421 44 E N 2.996 123.249 120.200 0.088 0.000 2.180 44 E HA 0.196 4.544 4.350 -0.003 0.000 0.283 44 E C -0.677 175.973 176.600 0.083 0.000 1.061 44 E CA 0.196 56.641 56.400 0.074 0.000 0.861 44 E CB 0.461 30.205 29.700 0.073 0.000 1.056 44 E HN 0.560 nan 8.360 nan 0.000 0.407 45 D N 2.339 122.780 120.400 0.069 0.000 2.819 45 D HA 0.096 4.735 4.640 -0.003 0.000 0.326 45 D C -0.906 175.433 176.300 0.066 0.000 1.408 45 D CA -0.424 53.620 54.000 0.072 0.000 0.811 45 D CB -0.318 40.509 40.800 0.045 0.000 1.148 45 D HN 0.205 nan 8.370 nan 0.000 0.457 46 S N -0.405 115.343 115.700 0.080 0.000 2.587 46 S HA 0.502 4.970 4.470 -0.003 0.000 0.269 46 S C -1.205 173.455 174.600 0.099 0.000 1.154 46 S CA -0.954 57.266 58.200 0.032 0.000 0.824 46 S CB 1.886 65.067 63.200 -0.032 0.000 1.118 46 S HN 0.415 nan 8.310 nan 0.000 0.462 47 H N 0.718 119.813 119.070 0.042 0.000 2.865 47 H HA 0.437 4.991 4.556 -0.002 0.000 0.362 47 H C 0.230 175.577 175.328 0.032 0.000 1.114 47 H CA -0.579 55.496 56.048 0.044 0.000 1.208 47 H CB 1.080 30.883 29.762 0.068 0.000 1.727 47 H HN 0.676 nan 8.280 nan 0.000 0.534 48 N N 2.222 121.000 118.700 0.129 0.000 2.417 48 N HA -0.122 4.616 4.740 -0.003 0.000 0.187 48 N C 1.376 176.961 175.510 0.126 0.000 1.027 48 N CA 1.508 54.601 53.050 0.072 0.000 0.891 48 N CB -0.532 37.991 38.487 0.060 0.000 0.956 48 N HN 1.062 nan 8.380 nan 0.000 0.442 49 G N -0.842 108.163 108.800 0.342 0.000 2.137 49 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.237 49 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.237 49 G C -0.543 174.481 174.900 0.206 0.000 1.002 49 G CA 0.442 45.749 45.100 0.344 0.000 0.702 49 G HN 0.662 nan 8.290 nan 0.000 0.515 50 K N -0.579 119.928 120.400 0.179 0.000 2.502 50 K HA 0.642 4.960 4.320 -0.003 0.000 0.257 50 K C -0.182 176.498 176.600 0.133 0.000 0.938 50 K CA -1.121 55.278 56.287 0.186 0.000 0.819 50 K CB 2.020 34.672 32.500 0.254 0.000 1.333 50 K HN 0.063 nan 8.250 nan 0.000 0.434 51 L N 2.679 123.972 121.223 0.116 0.000 2.363 51 L HA 0.228 4.566 4.340 -0.003 0.000 0.286 51 L C -0.088 176.866 176.870 0.140 0.000 1.106 51 L CA -0.655 54.259 54.840 0.124 0.000 0.859 51 L CB -0.176 41.948 42.059 0.108 0.000 1.223 51 L HN 0.642 nan 8.230 nan 0.000 0.446 52 c N 2.341 121.029 118.600 0.147 0.000 2.596 52 c HA 0.413 4.981 4.570 -0.003 0.000 0.372 52 c C 1.057 175.253 174.090 0.176 0.000 1.881 52 c CA -0.707 55.701 56.329 0.131 0.000 1.902 52 c CB 1.245 43.812 42.510 0.095 0.000 1.922 52 c HN 0.713 nan 8.230 nan 0.000 0.495 53 K N -0.126 120.352 120.400 0.129 0.000 2.526 53 K HA 0.267 4.586 4.320 -0.003 0.000 0.256 53 K C 0.290 176.969 176.600 0.131 0.000 1.035 53 K CA -0.608 55.762 56.287 0.137 0.000 1.011 53 K CB 0.084 32.629 32.500 0.074 0.000 1.343 53 K HN 0.367 nan 8.250 nan 0.000 0.510 54 K N 0.844 121.269 120.400 0.041 0.000 3.276 54 K HA -0.277 4.041 4.320 -0.003 0.000 0.248 54 K C 0.172 176.790 176.600 0.030 0.000 0.804 54 K CA 0.803 57.108 56.287 0.029 0.000 0.574 54 K CB -1.882 30.634 32.500 0.027 0.000 1.518 54 K HN 0.949 nan 8.250 nan 0.000 0.479 55 G N 0.454 109.274 108.800 0.035 0.000 2.356 55 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.296 55 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.296 55 G C -0.035 174.884 174.900 0.032 0.000 1.022 55 G CA 0.534 45.653 45.100 0.031 0.000 0.961 55 G HN 0.361 nan 8.290 nan 0.000 0.510 56 I N -1.069 119.528 120.570 0.044 0.000 2.827 56 I HA 0.672 4.841 4.170 -0.003 0.000 0.298 56 I C 0.400 176.540 176.117 0.038 0.000 1.235 56 I CA -0.878 60.445 61.300 0.037 0.000 1.021 56 I CB 1.720 39.742 38.000 0.037 0.000 1.259 56 I HN 0.315 nan 8.210 nan 0.000 0.427 57 A N 6.335 129.157 122.820 0.003 0.000 2.286 57 A HA 0.821 5.140 4.320 -0.003 0.000 0.286 57 A C -2.467 175.020 177.584 -0.162 0.000 1.097 57 A CA -1.311 50.688 52.037 -0.062 0.000 0.821 57 A CB 0.115 19.068 19.000 -0.077 0.000 1.076 57 A HN 0.476 nan 8.150 nan 0.000 0.490 58 P HA 0.242 nan 4.420 nan 0.000 0.274 58 P C -0.580 176.404 177.300 -0.528 0.000 1.237 58 P CA -0.401 62.242 63.100 -0.761 0.000 0.793 58 P CB 0.600 31.332 31.700 -1.614 0.000 0.977 59 L N 1.833 122.669 121.223 -0.645 0.000 2.410 59 L HA 0.136 4.474 4.340 -0.003 0.000 0.273 59 L C 0.432 176.862 176.870 -0.733 0.000 1.152 59 L CA 0.564 54.870 54.840 -0.890 0.000 0.855 59 L CB -0.270 40.739 42.059 -1.750 0.000 1.129 59 L HN 0.376 nan 8.230 nan 0.000 0.463 60 Q N 5.262 124.701 119.800 -0.601 0.000 2.508 60 Q HA 0.392 4.731 4.340 -0.003 0.000 0.247 60 Q C -1.310 174.417 176.000 -0.455 0.000 1.047 60 Q CA -0.539 54.989 55.803 -0.459 0.000 0.783 60 Q CB 0.603 29.140 28.738 -0.335 0.000 1.172 60 Q HN 0.703 nan 8.270 nan 0.000 0.515 61 L N 2.237 123.162 121.223 -0.496 0.000 2.426 61 L HA 0.295 4.633 4.340 -0.003 0.000 0.271 61 L C 1.200 177.913 176.870 -0.263 0.000 1.169 61 L CA -0.073 54.513 54.840 -0.422 0.000 0.836 61 L CB 0.519 42.331 42.059 -0.411 0.000 1.112 61 L HN 0.709 nan 8.230 nan 0.000 0.465 62 G N 2.060 110.743 108.800 -0.195 0.000 2.964 62 G HA2 0.009 3.967 3.960 -0.003 0.000 0.191 62 G HA3 0.009 3.967 3.960 -0.003 0.000 0.191 62 G C 0.756 175.598 174.900 -0.096 0.000 1.978 62 G CA -0.143 44.877 45.100 -0.133 0.000 0.861 62 G HN 0.782 nan 8.290 nan 0.000 0.584 63 K N -0.310 120.052 120.400 -0.064 0.000 2.551 63 K HA 0.198 4.517 4.320 -0.003 0.000 0.192 63 K C 0.135 176.714 176.600 -0.035 0.000 1.027 63 K CA 0.202 56.464 56.287 -0.041 0.000 1.059 63 K CB -0.862 31.625 32.500 -0.022 0.000 0.831 63 K HN 0.428 nan 8.250 nan 0.000 0.508 64 c N -0.149 118.422 118.600 -0.049 0.000 3.173 64 c HA 0.551 5.120 4.570 -0.003 0.000 0.310 64 c C -0.918 173.140 174.090 -0.053 0.000 1.306 64 c CA -1.608 54.703 56.329 -0.031 0.000 1.426 64 c CB 0.925 43.437 42.510 0.004 0.000 1.800 64 c HN 0.526 nan 8.230 nan 0.000 0.470 65 N N 0.688 119.371 118.700 -0.028 0.000 2.448 65 N HA 0.419 5.158 4.740 -0.003 0.000 0.274 65 N C 0.913 176.432 175.510 0.015 0.000 1.239 65 N CA -0.849 52.182 53.050 -0.031 0.000 0.982 65 N CB 0.341 38.828 38.487 -0.001 0.000 1.199 65 N HN 0.585 nan 8.380 nan 0.000 0.576 66 I N -0.616 119.969 120.570 0.026 0.000 2.151 66 I HA -0.301 3.867 4.170 -0.003 0.000 0.243 66 I C 2.254 178.446 176.117 0.126 0.000 1.080 66 I CA 1.890 63.263 61.300 0.121 0.000 1.339 66 I CB -1.983 36.033 38.000 0.027 0.000 1.039 66 I HN 0.768 nan 8.210 nan 0.000 0.409 67 A N 1.238 124.042 122.820 -0.026 0.000 1.873 67 A HA -0.177 4.142 4.320 -0.003 0.000 0.218 67 A C 2.534 180.066 177.584 -0.087 0.000 1.193 67 A CA 2.259 54.149 52.037 -0.245 0.000 0.629 67 A CB -1.512 17.123 19.000 -0.609 0.000 0.826 67 A HN 0.447 nan 8.150 nan 0.000 0.447 68 G N -2.048 106.735 108.800 -0.028 0.000 2.450 68 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.220 68 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.220 68 G C 1.377 176.331 174.900 0.090 0.000 1.130 68 G CA 1.239 46.362 45.100 0.039 0.000 0.760 68 G HN 0.785 nan 8.290 nan 0.000 0.557 69 W N 0.582 121.833 121.300 -0.083 0.000 2.494 69 W HA 0.286 4.945 4.660 -0.002 0.000 0.286 69 W C 2.056 178.558 176.519 -0.030 0.000 1.218 69 W CA 0.374 57.670 57.345 -0.081 0.000 1.313 69 W CB -0.223 29.140 29.460 -0.160 0.000 1.105 69 W HN 0.087 nan 8.180 nan 0.000 0.561 70 L N 0.630 121.656 121.223 -0.328 0.000 2.007 70 L HA -0.070 4.268 4.340 -0.003 0.000 0.205 70 L C 1.493 178.277 176.870 -0.143 0.000 1.073 70 L CA 0.623 55.174 54.840 -0.481 0.000 0.744 70 L CB -1.100 40.824 42.059 -0.225 0.000 0.898 70 L HN -0.203 nan 8.230 nan 0.000 0.435 71 L N -0.293 120.844 121.223 -0.144 0.000 2.479 71 L HA 0.061 4.399 4.340 -0.003 0.000 0.270 71 L C 0.884 177.700 176.870 -0.089 0.000 1.236 71 L CA -0.021 54.675 54.840 -0.240 0.000 0.823 71 L CB -0.193 41.464 42.059 -0.671 0.000 1.098 71 L HN 0.114 nan 8.230 nan 0.000 0.500 72 G N 1.059 109.864 108.800 0.007 0.000 3.506 72 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.268 72 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.268 72 G C 0.213 175.185 174.900 0.119 0.000 0.959 72 G CA -0.377 44.744 45.100 0.035 0.000 1.823 72 G HN 0.633 nan 8.290 nan 0.000 0.615 73 N N 1.923 120.715 118.700 0.152 0.000 2.412 73 N HA 0.049 4.788 4.740 -0.003 0.000 0.254 73 N C -1.228 174.292 175.510 0.016 0.000 1.232 73 N CA -1.388 51.720 53.050 0.096 0.000 0.880 73 N CB 1.833 40.379 38.487 0.097 0.000 1.076 73 N HN -0.002 nan 8.380 nan 0.000 0.458 74 P HA -0.152 nan 4.420 nan 0.000 0.212 74 P C 0.941 178.265 177.300 0.040 0.000 1.178 74 P CA 1.450 64.543 63.100 -0.011 0.000 0.915 74 P CB 0.194 31.927 31.700 0.055 0.000 0.788 75 E N -0.781 119.458 120.200 0.066 0.000 2.164 75 E HA -0.248 4.100 4.350 -0.003 0.000 0.206 75 E C 2.198 178.823 176.600 0.043 0.000 1.032 75 E CA 1.216 57.654 56.400 0.063 0.000 0.832 75 E CB -1.586 28.140 29.700 0.044 0.000 0.742 75 E HN 0.278 nan 8.360 nan 0.000 0.460 76 c N 1.030 119.652 118.600 0.037 0.000 2.413 76 c HA -0.152 4.416 4.570 -0.003 0.000 0.277 76 c C 2.119 176.231 174.090 0.037 0.000 1.265 76 c CA 0.800 57.157 56.329 0.046 0.000 1.752 76 c CB -1.128 41.431 42.510 0.081 0.000 1.998 76 c HN 0.435 nan 8.230 nan 0.000 0.489 77 D N 0.865 121.268 120.400 0.006 0.000 2.244 77 D HA -0.146 4.493 4.640 -0.003 0.000 0.197 77 D C 0.579 176.878 176.300 -0.002 0.000 1.006 77 D CA 0.907 54.891 54.000 -0.026 0.000 0.888 77 D CB -0.363 40.378 40.800 -0.098 0.000 0.912 77 D HN 0.476 nan 8.370 nan 0.000 0.452 78 L N 1.121 122.354 121.223 0.017 0.000 2.448 78 L HA 0.297 4.636 4.340 -0.003 0.000 0.278 78 L C -0.337 176.532 176.870 -0.001 0.000 1.201 78 L CA 0.027 54.876 54.840 0.015 0.000 1.036 78 L CB -0.543 41.531 42.059 0.025 0.000 1.325 78 L HN 0.051 nan 8.230 nan 0.000 0.441 79 L N 2.355 123.575 121.223 -0.004 0.000 3.076 79 L HA 0.290 4.629 4.340 -0.003 0.000 0.240 79 L C -1.318 175.548 176.870 -0.005 0.000 0.982 79 L CA -0.735 54.092 54.840 -0.022 0.000 1.030 79 L CB 1.754 43.798 42.059 -0.025 0.000 1.560 79 L HN 0.179 nan 8.230 nan 0.000 0.432 80 L N 0.413 121.617 121.223 -0.032 0.000 2.304 80 L HA 0.952 5.290 4.340 -0.003 0.000 0.268 80 L C 0.176 177.044 176.870 -0.005 0.000 1.010 80 L CA -0.185 54.652 54.840 -0.006 0.000 0.813 80 L CB 1.974 44.020 42.059 -0.021 0.000 1.315 80 L HN 0.599 nan 8.230 nan 0.000 0.445 81 T N -1.703 112.888 114.554 0.062 0.000 2.681 81 T HA 0.349 4.697 4.350 -0.003 0.000 0.296 81 T C 0.081 174.872 174.700 0.152 0.000 1.157 81 T CA -0.019 62.142 62.100 0.102 0.000 1.025 81 T CB 1.647 70.701 68.868 0.309 0.000 1.441 81 T HN 0.602 nan 8.240 nan 0.000 0.504 82 S N -0.375 115.463 115.700 0.229 0.000 2.593 82 S HA 0.511 4.979 4.470 -0.003 0.000 0.236 82 S C 0.278 174.938 174.600 0.099 0.000 0.991 82 S CA 0.154 58.487 58.200 0.222 0.000 0.963 82 S CB -0.216 63.068 63.200 0.140 0.000 0.865 82 S HN 1.031 nan 8.310 nan 0.000 0.488 83 S N -0.100 115.651 115.700 0.084 0.000 2.597 83 S HA 0.716 5.185 4.470 -0.003 0.000 0.274 83 S C -1.785 172.845 174.600 0.050 0.000 1.132 83 S CA -1.018 57.087 58.200 -0.159 0.000 0.835 83 S CB 0.001 63.136 63.200 -0.107 0.000 1.092 83 S HN 1.028 nan 8.310 nan 0.000 0.457 84 W N -0.272 120.963 121.300 -0.108 0.000 3.248 84 W HA 0.766 5.424 4.660 -0.003 0.000 0.311 84 W C 0.137 176.598 176.519 -0.097 0.000 1.258 84 W CA -0.420 56.833 57.345 -0.154 0.000 1.191 84 W CB 0.592 29.890 29.460 -0.270 0.000 1.389 84 W HN 0.467 nan 8.180 nan 0.000 0.561 85 S N 0.428 116.225 115.700 0.162 0.000 2.388 85 S HA 0.087 4.556 4.470 -0.003 0.000 0.223 85 S C -0.249 174.553 174.600 0.337 0.000 1.034 85 S CA 1.594 59.917 58.200 0.206 0.000 0.963 85 S CB -0.377 63.015 63.200 0.319 0.000 0.827 85 S HN 0.580 nan 8.310 nan 0.000 0.481 86 Y N -1.141 119.223 120.300 0.108 0.000 2.900 86 Y HA 0.766 5.314 4.550 -0.003 0.000 0.318 86 Y C -1.479 174.399 175.900 -0.036 0.000 1.457 86 Y CA -1.990 56.139 58.100 0.048 0.000 1.082 86 Y CB 0.544 38.986 38.460 -0.031 0.000 1.419 86 Y HN -0.131 nan 8.280 nan 0.000 0.459 87 I N 1.349 121.877 120.570 -0.071 0.000 2.647 87 I HA 0.601 4.770 4.170 -0.003 0.000 0.295 87 I C -1.401 174.584 176.117 -0.220 0.000 1.078 87 I CA -1.335 59.750 61.300 -0.359 0.000 1.048 87 I CB 2.481 40.245 38.000 -0.392 0.000 1.239 87 I HN 0.425 nan 8.210 nan 0.000 0.421 88 V N 4.359 124.076 119.914 -0.327 0.000 2.378 88 V HA 0.362 4.481 4.120 -0.003 0.000 0.288 88 V C -0.307 175.646 176.094 -0.235 0.000 1.016 88 V CA -0.651 61.524 62.300 -0.209 0.000 0.840 88 V CB 1.481 33.180 31.823 -0.206 0.000 0.994 88 V HN 0.672 nan 8.190 nan 0.000 0.431 89 E N 2.524 122.618 120.200 -0.177 0.000 2.191 89 E HA 0.534 4.883 4.350 -0.003 0.000 0.278 89 E C -0.048 176.481 176.600 -0.118 0.000 0.972 89 E CA -0.480 55.825 56.400 -0.159 0.000 0.804 89 E CB 2.180 31.798 29.700 -0.137 0.000 1.110 89 E HN 0.817 nan 8.360 nan 0.000 0.394 90 T N -1.519 112.970 114.554 -0.107 0.000 2.897 90 T HA 0.106 4.455 4.350 -0.003 0.000 0.278 90 T C 1.278 175.942 174.700 -0.060 0.000 0.981 90 T CA -0.456 61.596 62.100 -0.079 0.000 0.973 90 T CB 1.293 70.115 68.868 -0.077 0.000 1.092 90 T HN 0.403 nan 8.240 nan 0.000 0.543 91 S N -0.127 115.547 115.700 -0.043 0.000 2.547 91 S HA -0.072 4.396 4.470 -0.003 0.000 0.235 91 S C 0.524 175.108 174.600 -0.026 0.000 0.980 91 S CA 0.394 58.577 58.200 -0.029 0.000 0.941 91 S CB -1.141 62.049 63.200 -0.016 0.000 0.763 91 S HN 0.906 nan 8.310 nan 0.000 0.532 92 N N 0.120 118.800 118.700 -0.033 0.000 2.813 92 N HA 0.401 5.140 4.740 -0.003 0.000 0.282 92 N C -1.015 174.472 175.510 -0.038 0.000 1.748 92 N CA -0.499 52.533 53.050 -0.029 0.000 0.860 92 N CB 1.391 39.863 38.487 -0.025 0.000 1.204 92 N HN 0.006 nan 8.380 nan 0.000 0.490 93 S N 0.541 116.217 115.700 -0.040 0.000 2.143 93 S HA 0.141 4.610 4.470 -0.003 0.000 0.188 93 S C 0.496 175.079 174.600 -0.028 0.000 1.431 93 S CA -0.535 57.637 58.200 -0.045 0.000 1.253 93 S CB 0.246 63.405 63.200 -0.069 0.000 1.137 93 S HN 0.348 nan 8.310 nan 0.000 0.457 94 E N 1.358 121.547 120.200 -0.018 0.000 2.435 94 E HA 0.078 4.426 4.350 -0.003 0.000 0.195 94 E C -0.190 176.408 176.600 -0.003 0.000 1.029 94 E CA 0.303 56.698 56.400 -0.008 0.000 0.865 94 E CB -0.025 29.672 29.700 -0.004 0.000 0.833 94 E HN 0.534 nan 8.360 nan 0.000 0.510 95 N N 0.714 119.413 118.700 -0.002 0.000 2.414 95 N HA 0.021 4.759 4.740 -0.003 0.000 0.256 95 N C -0.399 175.118 175.510 0.011 0.000 1.029 95 N CA -0.032 53.023 53.050 0.009 0.000 0.948 95 N CB 1.145 39.641 38.487 0.014 0.000 1.102 95 N HN -0.208 nan 8.380 nan 0.000 0.496 96 T N 2.120 116.677 114.554 0.006 0.000 3.057 96 T HA -0.090 4.259 4.350 -0.003 0.000 0.232 96 T C 1.531 176.353 174.700 0.203 0.000 1.018 96 T CA -0.279 61.879 62.100 0.097 0.000 1.506 96 T CB -1.131 67.772 68.868 0.060 0.000 1.063 96 T HN 0.756 nan 8.240 nan 0.000 0.613 97 c N 3.211 121.921 118.600 0.183 0.000 2.409 97 c HA 0.094 4.663 4.570 -0.003 0.000 0.288 97 c C 0.997 175.180 174.090 0.154 0.000 1.395 97 c CA -0.737 55.647 56.329 0.092 0.000 1.792 97 c CB -1.877 40.614 42.510 -0.031 0.000 1.847 97 c HN 0.810 nan 8.230 nan 0.000 0.534 98 Y N 3.936 124.345 120.300 0.183 0.000 2.331 98 Y HA 0.520 5.069 4.550 -0.002 0.000 0.338 98 Y C -2.260 173.800 175.900 0.267 0.000 0.992 98 Y CA -3.266 54.969 58.100 0.225 0.000 1.121 98 Y CB 0.937 39.567 38.460 0.284 0.000 1.184 98 Y HN 0.039 nan 8.280 nan 0.000 0.469 99 P HA 0.297 nan 4.420 nan 0.000 0.264 99 P C -0.176 177.259 177.300 0.225 0.000 1.183 99 P CA 0.684 63.845 63.100 0.100 0.000 0.763 99 P CB 0.907 32.576 31.700 -0.052 0.000 0.807 100 G N 1.805 110.716 108.800 0.185 0.000 2.337 100 G HA2 0.112 4.071 3.960 -0.003 0.000 0.298 100 G HA3 0.112 4.071 3.960 -0.003 0.000 0.298 100 G C -2.197 172.777 174.900 0.124 0.000 1.335 100 G CA -0.659 44.512 45.100 0.118 0.000 0.875 100 G HN 0.433 nan 8.290 nan 0.000 0.579 101 D N -0.161 120.255 120.400 0.027 0.000 2.278 101 D HA 0.452 5.090 4.640 -0.003 0.000 0.245 101 D C -1.106 175.223 176.300 0.048 0.000 1.052 101 D CA -0.177 53.853 54.000 0.050 0.000 0.834 101 D CB 2.246 43.044 40.800 -0.004 0.000 1.194 101 D HN 0.137 nan 8.370 nan 0.000 0.481 102 F N 4.030 123.980 119.950 0.001 0.000 2.375 102 F HA 0.194 4.719 4.527 -0.002 0.000 0.362 102 F C 0.118 175.945 175.800 0.045 0.000 1.129 102 F CA -0.807 57.197 58.000 0.006 0.000 1.154 102 F CB 0.279 39.187 39.000 -0.154 0.000 1.205 102 F HN 0.161 nan 8.300 nan 0.000 0.513 103 I N 5.734 126.311 120.570 0.011 0.000 2.588 103 I HA 0.024 4.193 4.170 -0.003 0.000 0.283 103 I C 0.579 176.957 176.117 0.435 0.000 1.119 103 I CA -0.149 61.209 61.300 0.097 0.000 1.419 103 I CB -0.039 37.873 38.000 -0.147 0.000 1.394 103 I HN 0.574 nan 8.210 nan 0.000 0.562 104 D N 4.246 124.882 120.400 0.394 0.000 2.708 104 D HA -0.296 4.342 4.640 -0.003 0.000 0.236 104 D C 0.988 177.697 176.300 0.680 0.000 1.146 104 D CA 0.635 54.934 54.000 0.498 0.000 0.662 104 D CB -1.176 39.907 40.800 0.472 0.000 1.059 104 D HN 0.688 nan 8.370 nan 0.000 0.428 105 Y N 0.842 121.387 120.300 0.408 0.000 2.145 105 Y HA -0.206 4.342 4.550 -0.003 0.000 0.286 105 Y C 2.007 177.927 175.900 0.032 0.000 1.145 105 Y CA 2.322 60.519 58.100 0.161 0.000 1.148 105 Y CB -0.026 38.413 38.460 -0.035 0.000 0.981 105 Y HN 0.020 nan 8.280 nan 0.000 0.507 106 E N 0.208 120.394 120.200 -0.023 0.000 2.085 106 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 106 E C 2.142 178.713 176.600 -0.049 0.000 0.994 106 E CA 1.566 57.889 56.400 -0.128 0.000 0.801 106 E CB -0.210 29.477 29.700 -0.022 0.000 0.743 106 E HN 0.454 nan 8.360 nan 0.000 0.453 107 E N 0.139 120.411 120.200 0.120 0.000 2.031 107 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 107 E C 2.132 178.791 176.600 0.100 0.000 0.994 107 E CA 0.583 57.099 56.400 0.194 0.000 0.800 107 E CB -0.405 29.536 29.700 0.401 0.000 0.752 107 E HN 0.166 nan 8.360 nan 0.000 0.447 108 L N 1.675 122.893 121.223 -0.010 0.000 2.013 108 L HA -0.206 4.132 4.340 -0.003 0.000 0.212 108 L C 2.314 179.007 176.870 -0.294 0.000 1.073 108 L CA 1.792 56.334 54.840 -0.497 0.000 0.753 108 L CB -0.387 41.135 42.059 -0.894 0.000 0.890 108 L HN -0.014 nan 8.230 nan 0.000 0.432 109 R N -0.727 119.586 120.500 -0.310 0.000 2.091 109 R HA -0.231 4.107 4.340 -0.003 0.000 0.238 109 R C 2.199 178.407 176.300 -0.154 0.000 1.136 109 R CA 1.544 57.470 56.100 -0.290 0.000 0.959 109 R CB -0.407 29.611 30.300 -0.469 0.000 0.856 109 R HN 0.434 nan 8.270 nan 0.000 0.437 110 E N 1.171 121.305 120.200 -0.110 0.000 2.051 110 E HA -0.198 4.151 4.350 -0.003 0.000 0.192 110 E C 1.770 178.364 176.600 -0.008 0.000 0.991 110 E CA 1.569 57.943 56.400 -0.043 0.000 0.799 110 E CB 0.038 29.732 29.700 -0.009 0.000 0.748 110 E HN 0.315 nan 8.360 nan 0.000 0.449 111 Q N -0.909 118.890 119.800 -0.002 0.000 2.436 111 Q HA -0.039 4.299 4.340 -0.003 0.000 0.209 111 Q C 0.848 176.870 176.000 0.036 0.000 0.965 111 Q CA 0.380 56.202 55.803 0.031 0.000 0.910 111 Q CB 0.262 29.038 28.738 0.063 0.000 0.980 111 Q HN 0.247 nan 8.270 nan 0.000 0.491 112 L N -0.070 121.174 121.223 0.035 0.000 2.640 112 L HA 0.044 4.382 4.340 -0.003 0.000 0.230 112 L C 2.065 179.077 176.870 0.236 0.000 1.123 112 L CA 0.735 55.653 54.840 0.129 0.000 0.900 112 L CB -0.067 42.080 42.059 0.147 0.000 1.146 112 L HN 0.108 nan 8.230 nan 0.000 0.484 113 S N -1.387 114.392 115.700 0.131 0.000 2.419 113 S HA -0.019 4.449 4.470 -0.003 0.000 0.233 113 S C 0.882 175.609 174.600 0.211 0.000 1.016 113 S CA 0.566 58.861 58.200 0.158 0.000 0.974 113 S CB -0.328 62.911 63.200 0.066 0.000 0.786 113 S HN 0.418 nan 8.310 nan 0.000 0.492 114 S N 0.259 115.989 115.700 0.049 0.000 2.733 114 S HA 0.750 5.219 4.470 -0.003 0.000 0.294 114 S C -0.900 173.521 174.600 -0.299 0.000 1.149 114 S CA -0.798 57.334 58.200 -0.113 0.000 1.034 114 S CB 1.676 64.851 63.200 -0.042 0.000 1.015 114 S HN 0.179 nan 8.310 nan 0.000 0.486 115 V N 1.999 121.478 119.914 -0.725 0.000 3.001 115 V HA 0.689 4.807 4.120 -0.003 0.000 0.314 115 V C 0.833 176.592 176.094 -0.559 0.000 1.099 115 V CA -0.661 61.228 62.300 -0.684 0.000 0.989 115 V CB 1.930 33.090 31.823 -1.104 0.000 1.040 115 V HN 0.890 nan 8.190 nan 0.000 0.434 116 S N 0.932 116.458 115.700 -0.291 0.000 2.691 116 S HA 0.101 4.570 4.470 -0.003 0.000 0.241 116 S C 0.774 175.315 174.600 -0.100 0.000 1.077 116 S CA 0.725 58.824 58.200 -0.169 0.000 0.900 116 S CB 0.316 63.464 63.200 -0.086 0.000 0.805 116 S HN 1.077 nan 8.310 nan 0.000 0.529 117 S N 1.166 116.849 115.700 -0.028 0.000 2.204 117 S HA 0.483 4.952 4.470 -0.003 0.000 0.147 117 S C -0.771 173.907 174.600 0.130 0.000 1.711 117 S CA -0.619 57.607 58.200 0.043 0.000 1.274 117 S CB -0.353 62.863 63.200 0.026 0.000 1.257 117 S HN 0.228 nan 8.310 nan 0.000 0.404 118 F N 2.868 122.805 119.950 -0.021 0.000 2.553 118 F HA 0.445 4.971 4.527 -0.002 0.000 0.356 118 F C 0.748 176.653 175.800 0.175 0.000 1.142 118 F CA 0.208 58.274 58.000 0.110 0.000 1.322 118 F CB 0.647 39.784 39.000 0.228 0.000 1.126 118 F HN 0.737 nan 8.300 nan 0.000 0.599 119 E N 4.724 124.855 120.200 -0.115 0.000 2.428 119 E HA 0.178 4.527 4.350 -0.003 0.000 0.307 119 E C -1.756 174.845 176.600 0.001 0.000 0.902 119 E CA -0.874 55.532 56.400 0.011 0.000 0.799 119 E CB 0.948 30.662 29.700 0.022 0.000 1.351 119 E HN 0.614 nan 8.360 nan 0.000 0.392 120 K N 4.723 125.153 120.400 0.050 0.000 2.205 120 K HA 0.475 4.794 4.320 -0.003 0.000 0.279 120 K C -1.091 175.541 176.600 0.053 0.000 1.027 120 K CA -0.406 55.820 56.287 -0.102 0.000 0.932 120 K CB 0.487 32.892 32.500 -0.158 0.000 1.032 120 K HN 0.399 nan 8.250 nan 0.000 0.466 121 F N -0.036 119.799 119.950 -0.191 0.000 2.626 121 F HA 0.354 4.879 4.527 -0.003 0.000 0.311 121 F C -0.970 174.801 175.800 -0.048 0.000 1.088 121 F CA -1.269 56.695 58.000 -0.061 0.000 0.949 121 F CB 1.198 40.136 39.000 -0.102 0.000 1.322 121 F HN 0.508 nan 8.300 nan 0.000 0.461 122 E N 2.800 122.985 120.200 -0.026 0.000 2.003 122 E HA 0.209 4.557 4.350 -0.003 0.000 0.279 122 E C 0.590 176.975 176.600 -0.358 0.000 1.132 122 E CA -0.179 55.936 56.400 -0.474 0.000 0.888 122 E CB 0.701 30.207 29.700 -0.323 0.000 1.056 122 E HN 0.868 nan 8.360 nan 0.000 0.399 123 I N 4.813 124.954 120.570 -0.715 0.000 2.406 123 I HA -0.020 4.148 4.170 -0.003 0.000 0.249 123 I C -0.526 175.175 176.117 -0.694 0.000 1.122 123 I CA 0.768 61.555 61.300 -0.855 0.000 1.431 123 I CB 0.343 37.534 38.000 -1.347 0.000 1.087 123 I HN 0.346 nan 8.210 nan 0.000 0.424 124 F N -0.337 119.508 119.950 -0.174 0.000 2.601 124 F HA 0.247 4.771 4.527 -0.004 0.000 0.309 124 F C 1.202 176.914 175.800 -0.148 0.000 1.089 124 F CA -0.833 57.065 58.000 -0.169 0.000 0.940 124 F CB 1.439 40.364 39.000 -0.126 0.000 1.273 124 F HN 0.068 nan 8.300 nan 0.000 0.450 125 S N -1.121 114.513 115.700 -0.110 0.000 2.807 125 S HA -0.338 4.130 4.470 -0.003 0.000 0.294 125 S C 1.319 175.766 174.600 -0.254 0.000 1.329 125 S CA 1.865 59.983 58.200 -0.136 0.000 1.234 125 S CB -1.819 61.321 63.200 -0.101 0.000 1.495 125 S HN 0.567 nan 8.310 nan 0.000 0.752 126 S N -0.057 115.373 115.700 -0.450 0.000 2.446 126 S HA 0.201 4.669 4.470 -0.003 0.000 0.225 126 S C 0.212 174.205 174.600 -1.013 0.000 1.016 126 S CA 0.690 58.340 58.200 -0.917 0.000 0.943 126 S CB -0.261 62.110 63.200 -1.382 0.000 0.786 126 S HN 0.865 nan 8.310 nan 0.000 0.508 127 W N 1.769 122.979 121.300 -0.149 0.000 1.683 127 W HA 0.388 5.048 4.660 -0.001 0.000 0.295 127 W C -2.245 174.229 176.519 -0.075 0.000 0.865 127 W CA -1.653 55.618 57.345 -0.123 0.000 2.079 127 W CB 0.142 29.490 29.460 -0.186 0.000 2.263 127 W HN 0.014 nan 8.180 nan 0.000 0.427 128 P HA -0.173 nan 4.420 nan 0.000 0.217 128 P C 0.596 177.896 177.300 -0.000 0.000 1.150 128 P CA 1.663 64.769 63.100 0.011 0.000 0.832 128 P CB 0.432 32.118 31.700 -0.024 0.000 0.787 129 N N -2.102 116.604 118.700 0.009 0.000 2.446 129 N HA -0.046 4.692 4.740 -0.003 0.000 0.179 129 N C 0.249 175.555 175.510 -0.340 0.000 1.054 129 N CA 0.104 53.072 53.050 -0.136 0.000 0.905 129 N CB -0.185 38.200 38.487 -0.170 0.000 0.973 129 N HN 0.364 nan 8.380 nan 0.000 0.448 130 H N -0.273 118.725 119.070 -0.120 0.000 2.595 130 H HA 0.295 4.849 4.556 -0.003 0.000 0.346 130 H C -0.586 174.637 175.328 -0.177 0.000 1.181 130 H CA -0.730 55.171 56.048 -0.245 0.000 1.242 130 H CB 1.085 30.602 29.762 -0.408 0.000 1.652 130 H HN -0.100 nan 8.280 nan 0.000 0.548 131 E N 0.374 120.522 120.200 -0.086 0.000 2.167 131 E HA 0.147 4.496 4.350 -0.003 0.000 0.284 131 E C -0.246 176.268 176.600 -0.143 0.000 1.016 131 E CA -0.593 55.742 56.400 -0.108 0.000 0.817 131 E CB 0.522 30.146 29.700 -0.127 0.000 1.080 131 E HN 0.696 nan 8.360 nan 0.000 0.397 132 T N 2.615 117.095 114.554 -0.123 0.000 3.240 132 T HA 0.260 4.608 4.350 -0.003 0.000 0.248 132 T C 0.236 174.849 174.700 -0.146 0.000 0.929 132 T CA -0.931 61.074 62.100 -0.159 0.000 0.939 132 T CB -0.159 68.631 68.868 -0.130 0.000 1.114 132 T HN 0.176 nan 8.240 nan 0.000 0.558 133 K N 1.591 121.895 120.400 -0.159 0.000 2.585 133 K HA 0.099 4.417 4.320 -0.003 0.000 0.267 133 K C 1.105 177.501 176.600 -0.339 0.000 1.013 133 K CA 1.774 57.937 56.287 -0.206 0.000 1.063 133 K CB -0.639 31.744 32.500 -0.195 0.000 0.784 133 K HN 1.090 nan 8.250 nan 0.000 0.472 134 G N -0.516 108.026 108.800 -0.431 0.000 2.720 134 G HA2 0.115 4.073 3.960 -0.003 0.000 0.207 134 G HA3 0.115 4.073 3.960 -0.003 0.000 0.207 134 G C -0.525 174.137 174.900 -0.395 0.000 1.068 134 G CA -0.282 44.378 45.100 -0.733 0.000 1.077 134 G HN 0.762 nan 8.290 nan 0.000 0.597 135 V N -2.430 117.337 119.914 -0.245 0.000 3.156 135 V HA 1.031 5.149 4.120 -0.003 0.000 0.311 135 V C -0.182 176.008 176.094 0.161 0.000 1.208 135 V CA -0.294 62.054 62.300 0.080 0.000 1.063 135 V CB 1.916 33.789 31.823 0.084 0.000 1.098 135 V HN 1.405 nan 8.190 nan 0.000 0.452 136 T N -0.857 113.877 114.554 0.301 0.000 2.942 136 T HA 0.652 5.001 4.350 -0.003 0.000 0.327 136 T C 0.731 175.568 174.700 0.228 0.000 1.360 136 T CA 0.404 62.696 62.100 0.319 0.000 1.055 136 T CB 1.640 70.861 68.868 0.587 0.000 1.261 136 T HN 1.733 nan 8.240 nan 0.000 0.485 137 A N 2.918 125.837 122.820 0.165 0.000 1.940 137 A HA 0.187 4.506 4.320 -0.003 0.000 0.219 137 A C 2.591 180.239 177.584 0.106 0.000 1.176 137 A CA 2.538 54.641 52.037 0.110 0.000 0.631 137 A CB -1.297 17.750 19.000 0.078 0.000 0.814 137 A HN 1.382 nan 8.150 nan 0.000 0.446 138 A N -1.325 121.573 122.820 0.130 0.000 1.927 138 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 138 A C 1.326 178.952 177.584 0.069 0.000 1.185 138 A CA 1.594 53.686 52.037 0.091 0.000 0.639 138 A CB -1.043 18.016 19.000 0.099 0.000 0.820 138 A HN 0.669 nan 8.150 nan 0.000 0.451 139 c N 1.334 119.984 118.600 0.082 0.000 2.248 139 c HA 0.599 5.167 4.570 -0.003 0.000 0.320 139 c C 0.204 174.332 174.090 0.064 0.000 1.065 139 c CA -0.719 55.599 56.329 -0.018 0.000 1.558 139 c CB -0.883 41.485 42.510 -0.237 0.000 1.787 139 c HN 0.461 nan 8.230 nan 0.000 0.426 140 S N 1.681 117.427 115.700 0.076 0.000 2.482 140 S HA 0.729 5.197 4.470 -0.003 0.000 0.303 140 S C -1.101 173.590 174.600 0.151 0.000 1.091 140 S CA -0.608 57.659 58.200 0.111 0.000 1.057 140 S CB 1.713 64.960 63.200 0.077 0.000 1.031 140 S HN 0.651 nan 8.310 nan 0.000 0.485 141 Y N 1.817 122.134 120.300 0.029 0.000 2.425 141 Y HA 0.549 5.098 4.550 -0.002 0.000 0.344 141 Y C 0.196 176.112 175.900 0.026 0.000 0.969 141 Y CA -0.207 57.908 58.100 0.025 0.000 1.052 141 Y CB 1.282 39.761 38.460 0.032 0.000 1.215 141 Y HN 1.334 nan 8.280 nan 0.000 0.451 142 A N 3.763 126.178 122.820 -0.675 0.000 2.745 142 A HA -0.006 4.313 4.320 -0.003 0.000 0.296 142 A C 1.726 179.154 177.584 -0.261 0.000 1.500 142 A CA 1.708 53.371 52.037 -0.624 0.000 0.766 142 A CB -2.231 16.190 19.000 -0.965 0.000 1.030 142 A HN 2.626 nan 8.150 nan 0.000 0.489 143 G N -2.567 106.147 108.800 -0.144 0.000 2.347 143 G HA2 0.106 4.064 3.960 -0.003 0.000 0.247 143 G HA3 0.106 4.064 3.960 -0.003 0.000 0.247 143 G C 1.023 175.910 174.900 -0.023 0.000 1.037 143 G CA 1.418 46.478 45.100 -0.065 0.000 0.622 143 G HN 2.557 nan 8.290 nan 0.000 0.521 144 A N 0.027 122.841 122.820 -0.010 0.000 2.264 144 A HA 0.805 5.124 4.320 -0.003 0.000 0.304 144 A C 0.809 178.437 177.584 0.073 0.000 1.100 144 A CA 1.049 53.106 52.037 0.034 0.000 0.839 144 A CB 0.970 19.998 19.000 0.045 0.000 1.121 144 A HN 1.654 nan 8.150 nan 0.000 0.496 145 S N 0.262 116.006 115.700 0.074 0.000 2.549 145 S HA 0.411 4.880 4.470 -0.003 0.000 0.286 145 S C 0.427 175.111 174.600 0.140 0.000 1.314 145 S CA 0.514 58.775 58.200 0.102 0.000 1.062 145 S CB 0.145 63.394 63.200 0.081 0.000 0.865 145 S HN 1.044 nan 8.310 nan 0.000 0.498 146 S N 2.682 118.490 115.700 0.180 0.000 3.331 146 S HA 0.890 5.359 4.470 -0.003 0.000 0.316 146 S C -1.665 173.134 174.600 0.332 0.000 1.104 146 S CA -0.596 57.739 58.200 0.225 0.000 0.977 146 S CB 0.588 63.921 63.200 0.222 0.000 1.370 146 S HN 0.749 nan 8.310 nan 0.000 0.731 147 F N -0.347 119.651 119.950 0.080 0.000 2.817 147 F HA 0.530 5.055 4.527 -0.003 0.000 0.317 147 F C -1.773 174.032 175.800 0.008 0.000 1.168 147 F CA -1.032 56.989 58.000 0.036 0.000 0.911 147 F CB 0.443 39.562 39.000 0.199 0.000 1.337 147 F HN 0.620 nan 8.300 nan 0.000 0.464 148 Y N 3.530 123.498 120.300 -0.554 0.000 2.811 148 Y HA 0.102 4.650 4.550 -0.003 0.000 0.334 148 Y C 1.547 177.480 175.900 0.055 0.000 1.247 148 Y CA 0.077 57.997 58.100 -0.301 0.000 1.526 148 Y CB 0.250 38.409 38.460 -0.501 0.000 1.284 148 Y HN 0.296 nan 8.280 nan 0.000 0.586 149 R N 1.467 122.050 120.500 0.138 0.000 2.148 149 R HA -0.086 4.253 4.340 -0.003 0.000 0.223 149 R C 0.682 176.995 176.300 0.021 0.000 1.088 149 R CA 0.792 56.916 56.100 0.039 0.000 0.985 149 R CB -0.275 29.948 30.300 -0.130 0.000 0.880 149 R HN 0.657 nan 8.270 nan 0.000 0.451 150 N N 0.026 118.781 118.700 0.093 0.000 2.325 150 N HA 0.134 4.872 4.740 -0.003 0.000 0.182 150 N C 0.359 176.035 175.510 0.278 0.000 1.088 150 N CA 0.283 53.389 53.050 0.093 0.000 0.879 150 N CB 0.792 39.254 38.487 -0.041 0.000 0.983 150 N HN 0.119 nan 8.380 nan 0.000 0.471 151 L N 0.273 121.745 121.223 0.416 0.000 2.279 151 L HA 0.553 4.892 4.340 -0.003 0.000 0.262 151 L C -1.120 176.169 176.870 0.697 0.000 1.019 151 L CA -1.056 54.077 54.840 0.489 0.000 0.823 151 L CB 2.187 44.488 42.059 0.403 0.000 1.358 151 L HN -0.178 nan 8.230 nan 0.000 0.432 152 L N 0.702 122.183 121.223 0.430 0.000 2.438 152 L HA 0.439 4.777 4.340 -0.003 0.000 0.270 152 L C -1.543 175.303 176.870 -0.040 0.000 0.972 152 L CA -0.093 54.839 54.840 0.153 0.000 0.831 152 L CB 1.979 43.973 42.059 -0.108 0.000 1.273 152 L HN 0.498 nan 8.230 nan 0.000 0.405 153 W N 7.823 128.862 121.300 -0.435 0.000 2.318 153 W HA 0.413 5.071 4.660 -0.003 0.000 0.362 153 W C -1.096 175.198 176.519 -0.376 0.000 0.978 153 W CA -1.336 55.702 57.345 -0.512 0.000 1.509 153 W CB 0.118 29.046 29.460 -0.887 0.000 1.437 153 W HN 0.406 nan 8.180 nan 0.000 0.361 154 L N 5.603 126.823 121.223 -0.005 0.000 2.397 154 L HA 0.393 4.731 4.340 -0.003 0.000 0.271 154 L C 0.791 177.737 176.870 0.128 0.000 1.148 154 L CA 0.285 55.025 54.840 -0.167 0.000 0.825 154 L CB 0.592 42.326 42.059 -0.540 0.000 1.117 154 L HN 0.087 nan 8.230 nan 0.000 0.456 155 T N 0.973 115.519 114.554 -0.014 0.000 2.903 155 T HA 0.243 4.591 4.350 -0.003 0.000 0.299 155 T C -0.804 173.899 174.700 0.006 0.000 1.093 155 T CA -1.031 61.101 62.100 0.054 0.000 1.002 155 T CB 1.892 70.641 68.868 -0.197 0.000 1.127 155 T HN 0.598 nan 8.240 nan 0.000 0.488 156 K N 2.124 122.604 120.400 0.134 0.000 2.543 156 K HA 0.007 4.325 4.320 -0.003 0.000 0.279 156 K C 0.818 177.372 176.600 -0.077 0.000 1.001 156 K CA 0.222 56.533 56.287 0.039 0.000 1.088 156 K CB 0.701 33.263 32.500 0.104 0.000 0.863 156 K HN 0.583 nan 8.250 nan 0.000 0.488 157 K N 1.722 122.044 120.400 -0.131 0.000 2.155 157 K HA -0.023 4.296 4.320 -0.003 0.000 0.203 157 K C 0.145 176.692 176.600 -0.088 0.000 1.052 157 K CA 1.158 57.373 56.287 -0.121 0.000 0.948 157 K CB 0.136 32.549 32.500 -0.145 0.000 0.728 157 K HN 0.906 nan 8.250 nan 0.000 0.448 158 G N 0.027 108.783 108.800 -0.073 0.000 1.985 158 G HA2 0.135 4.094 3.960 -0.003 0.000 0.303 158 G HA3 0.135 4.094 3.960 -0.003 0.000 0.303 158 G C -0.441 174.437 174.900 -0.036 0.000 1.730 158 G CA -0.255 44.813 45.100 -0.053 0.000 1.057 158 G HN 0.231 nan 8.290 nan 0.000 0.515 159 S N -0.605 115.081 115.700 -0.024 0.000 3.405 159 S HA -0.017 4.451 4.470 -0.003 0.000 0.378 159 S C 0.416 175.020 174.600 0.007 0.000 1.012 159 S CA 1.365 59.562 58.200 -0.005 0.000 1.144 159 S CB -2.243 60.951 63.200 -0.009 0.000 0.903 159 S HN 2.503 nan 8.310 nan 0.000 0.470 160 S N -1.102 114.606 115.700 0.013 0.000 2.578 160 S HA 0.534 5.003 4.470 -0.003 0.000 0.285 160 S C -1.418 173.209 174.600 0.045 0.000 1.126 160 S CA -0.936 57.284 58.200 0.033 0.000 0.878 160 S CB 0.926 64.123 63.200 -0.005 0.000 1.091 160 S HN 1.181 nan 8.310 nan 0.000 0.450 161 Y N 3.280 123.557 120.300 -0.038 0.000 2.609 161 Y HA 0.503 5.051 4.550 -0.003 0.000 0.350 161 Y C -2.758 173.137 175.900 -0.007 0.000 1.050 161 Y CA -1.990 56.093 58.100 -0.028 0.000 1.290 161 Y CB 1.344 39.873 38.460 0.114 0.000 1.094 161 Y HN 0.617 nan 8.280 nan 0.000 0.583 162 P HA 0.046 nan 4.420 nan 0.000 0.269 162 P C -0.579 176.894 177.300 0.288 0.000 1.209 162 P CA -0.278 62.888 63.100 0.110 0.000 0.776 162 P CB 1.072 32.757 31.700 -0.025 0.000 0.876 163 K N 2.612 123.149 120.400 0.228 0.000 2.504 163 K HA -0.010 4.309 4.320 -0.003 0.000 0.278 163 K C -0.008 176.725 176.600 0.221 0.000 1.025 163 K CA -0.064 56.347 56.287 0.207 0.000 1.093 163 K CB -0.350 32.236 32.500 0.144 0.000 0.873 163 K HN 0.367 nan 8.250 nan 0.000 0.483 164 L N 1.203 122.556 121.223 0.216 0.000 2.334 164 L HA 0.653 4.992 4.340 -0.003 0.000 0.272 164 L C -0.474 176.450 176.870 0.091 0.000 1.020 164 L CA -0.274 54.667 54.840 0.168 0.000 0.812 164 L CB 2.132 44.212 42.059 0.035 0.000 1.264 164 L HN 0.451 nan 8.230 nan 0.000 0.439 165 S N 0.952 116.703 115.700 0.084 0.000 2.680 165 S HA 0.557 5.025 4.470 -0.003 0.000 0.262 165 S C -0.983 173.625 174.600 0.012 0.000 1.138 165 S CA -0.654 57.579 58.200 0.055 0.000 1.072 165 S CB 0.349 63.579 63.200 0.050 0.000 1.097 165 S HN 0.812 nan 8.310 nan 0.000 0.468 166 K N 1.794 122.186 120.400 -0.012 0.000 2.375 166 K HA 0.775 5.094 4.320 -0.003 0.000 0.249 166 K C -1.237 175.378 176.600 0.026 0.000 0.942 166 K CA -0.566 55.634 56.287 -0.146 0.000 0.806 166 K CB 1.715 33.865 32.500 -0.584 0.000 1.227 166 K HN 0.596 nan 8.250 nan 0.000 0.430 167 S N 1.395 117.178 115.700 0.139 0.000 2.575 167 S HA 0.323 4.791 4.470 -0.003 0.000 0.278 167 S C -1.386 173.469 174.600 0.425 0.000 1.139 167 S CA -0.881 57.515 58.200 0.327 0.000 0.954 167 S CB 0.738 64.044 63.200 0.176 0.000 1.054 167 S HN 0.553 nan 8.310 nan 0.000 0.483 168 Y N 2.478 123.000 120.300 0.370 0.000 2.316 168 Y HA 0.601 5.150 4.550 -0.001 0.000 0.324 168 Y C 0.548 176.521 175.900 0.122 0.000 1.267 168 Y CA -0.430 57.782 58.100 0.187 0.000 1.311 168 Y CB 1.243 39.718 38.460 0.025 0.000 1.267 168 Y HN 0.508 nan 8.280 nan 0.000 0.516 169 V N 2.113 121.618 119.914 -0.682 0.000 3.572 169 V HA 0.078 4.196 4.120 -0.003 0.000 0.260 169 V C -0.148 175.588 176.094 -0.597 0.000 1.324 169 V CA 0.537 62.553 62.300 -0.473 0.000 1.068 169 V CB -0.779 30.884 31.823 -0.265 0.000 0.837 169 V HN 0.892 nan 8.190 nan 0.000 0.450 170 N N 3.465 121.445 118.700 -1.200 0.000 2.573 170 N HA -0.180 4.558 4.740 -0.003 0.000 0.275 170 N C 0.198 175.569 175.510 -0.232 0.000 1.208 170 N CA 0.846 53.639 53.050 -0.429 0.000 0.688 170 N CB -1.131 37.353 38.487 -0.006 0.000 0.882 170 N HN 0.702 nan 8.380 nan 0.000 0.548 171 N N 0.500 119.065 118.700 -0.224 0.000 2.268 171 N HA 0.018 4.756 4.740 -0.003 0.000 0.204 171 N C -0.031 175.417 175.510 -0.103 0.000 1.124 171 N CA 0.099 53.069 53.050 -0.134 0.000 0.838 171 N CB 0.253 38.665 38.487 -0.125 0.000 0.994 171 N HN 0.510 nan 8.380 nan 0.000 0.489 172 K N -0.489 119.848 120.400 -0.105 0.000 2.118 172 K HA 0.335 4.654 4.320 -0.003 0.000 0.240 172 K C 1.040 177.606 176.600 -0.056 0.000 1.035 172 K CA -0.125 56.097 56.287 -0.109 0.000 0.899 172 K CB 0.473 32.873 32.500 -0.166 0.000 1.085 172 K HN 0.127 nan 8.250 nan 0.000 0.498 173 G N 0.563 109.336 108.800 -0.045 0.000 3.042 173 G HA2 -0.020 3.939 3.960 -0.003 0.000 0.212 173 G HA3 -0.020 3.939 3.960 -0.003 0.000 0.212 173 G C 0.087 174.987 174.900 -0.001 0.000 1.166 173 G CA 0.059 45.147 45.100 -0.021 0.000 0.767 173 G HN 0.537 nan 8.290 nan 0.000 0.546 174 K N -0.186 120.218 120.400 0.008 0.000 2.263 174 K HA 0.543 4.862 4.320 -0.003 0.000 0.249 174 K C -0.980 175.658 176.600 0.065 0.000 1.076 174 K CA -0.990 55.317 56.287 0.033 0.000 0.884 174 K CB 1.480 33.996 32.500 0.027 0.000 1.394 174 K HN -0.013 nan 8.250 nan 0.000 0.476 175 E N 0.797 121.052 120.200 0.091 0.000 2.383 175 E HA 0.192 4.540 4.350 -0.003 0.000 0.264 175 E C -0.726 175.978 176.600 0.172 0.000 1.050 175 E CA -0.557 55.924 56.400 0.135 0.000 0.896 175 E CB 1.241 31.030 29.700 0.148 0.000 0.982 175 E HN 0.159 nan 8.360 nan 0.000 0.424 176 V N 3.451 123.499 119.914 0.224 0.000 2.459 176 V HA 0.176 4.295 4.120 -0.003 0.000 0.295 176 V C -0.584 175.680 176.094 0.283 0.000 1.029 176 V CA -0.842 61.629 62.300 0.284 0.000 0.874 176 V CB 1.416 33.473 31.823 0.390 0.000 0.985 176 V HN 0.435 nan 8.190 nan 0.000 0.438 177 L N 7.504 128.901 121.223 0.289 0.000 2.264 177 L HA 0.602 4.941 4.340 -0.003 0.000 0.287 177 L C -0.432 176.614 176.870 0.292 0.000 1.039 177 L CA 0.196 55.232 54.840 0.327 0.000 0.829 177 L CB 1.167 43.422 42.059 0.326 0.000 1.211 177 L HN 0.436 nan 8.230 nan 0.000 0.427 178 V N 6.226 126.336 119.914 0.328 0.000 2.398 178 V HA 0.511 4.630 4.120 -0.003 0.000 0.286 178 V C -0.181 176.208 176.094 0.491 0.000 1.026 178 V CA -0.557 61.930 62.300 0.311 0.000 0.868 178 V CB 1.216 33.252 31.823 0.356 0.000 0.982 178 V HN 0.566 nan 8.190 nan 0.000 0.443 179 L N 5.209 126.653 121.223 0.369 0.000 2.346 179 L HA 0.812 5.151 4.340 -0.003 0.000 0.274 179 L C -0.342 176.782 176.870 0.424 0.000 1.007 179 L CA -0.077 54.948 54.840 0.310 0.000 0.818 179 L CB 1.573 43.705 42.059 0.121 0.000 1.284 179 L HN 0.900 nan 8.230 nan 0.000 0.424 180 W N 0.767 122.155 121.300 0.147 0.000 3.098 180 W HA 0.957 5.617 4.660 -0.000 0.000 0.367 180 W C -0.542 176.023 176.519 0.077 0.000 1.163 180 W CA -1.105 56.301 57.345 0.102 0.000 1.113 180 W CB 1.312 30.897 29.460 0.207 0.000 1.501 180 W HN 0.689 nan 8.180 nan 0.000 0.598 181 G N 0.015 108.912 108.800 0.162 0.000 2.690 181 G HA2 0.602 4.561 3.960 -0.003 0.000 0.293 181 G HA3 0.602 4.561 3.960 -0.003 0.000 0.293 181 G C -2.420 172.428 174.900 -0.085 0.000 1.399 181 G CA -0.988 44.066 45.100 -0.076 0.000 0.890 181 G HN 0.653 nan 8.290 nan 0.000 0.485 182 V N 1.621 121.402 119.914 -0.221 0.000 2.495 182 V HA 0.438 4.556 4.120 -0.003 0.000 0.298 182 V C -0.355 175.486 176.094 -0.422 0.000 1.031 182 V CA -0.887 61.224 62.300 -0.314 0.000 0.871 182 V CB 1.545 33.154 31.823 -0.357 0.000 0.988 182 V HN 0.854 nan 8.190 nan 0.000 0.432 183 H N 4.588 123.358 119.070 -0.500 0.000 2.467 183 H HA 0.463 5.018 4.556 -0.003 0.000 0.331 183 H C -1.225 173.840 175.328 -0.438 0.000 1.120 183 H CA -0.612 55.192 56.048 -0.406 0.000 1.270 183 H CB 1.285 30.902 29.762 -0.242 0.000 1.466 183 H HN 0.671 nan 8.280 nan 0.000 0.504 184 H N 5.377 124.094 119.070 -0.589 0.000 2.786 184 H HA 0.234 4.789 4.556 -0.002 0.000 0.284 184 H C -2.421 172.615 175.328 -0.488 0.000 1.104 184 H CA -1.900 53.944 56.048 -0.338 0.000 1.339 184 H CB 1.281 30.947 29.762 -0.160 0.000 1.427 184 H HN 0.473 nan 8.280 nan 0.000 0.497 185 P HA -0.006 nan 4.420 nan 0.000 0.270 185 P C -1.663 175.713 177.300 0.126 0.000 1.223 185 P CA -1.085 62.108 63.100 0.156 0.000 0.785 185 P CB 0.921 32.808 31.700 0.311 0.000 0.923 186 P HA 0.004 nan 4.420 nan 0.000 0.240 186 P C -0.110 177.243 177.300 0.088 0.000 1.190 186 P CA 0.988 64.151 63.100 0.105 0.000 0.781 186 P CB 0.323 32.089 31.700 0.110 0.000 0.931 187 T N -6.138 108.476 114.554 0.100 0.000 2.889 187 T HA 0.528 4.876 4.350 -0.003 0.000 0.315 187 T C 1.155 175.908 174.700 0.087 0.000 1.291 187 T CA -0.162 61.985 62.100 0.080 0.000 1.028 187 T CB 1.068 69.975 68.868 0.064 0.000 1.235 187 T HN -0.112 nan 8.240 nan 0.000 0.491 188 G N 0.720 109.563 108.800 0.072 0.000 2.448 188 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.219 188 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.219 188 G C 1.222 176.158 174.900 0.061 0.000 1.127 188 G CA 1.412 46.555 45.100 0.071 0.000 0.766 188 G HN 0.839 nan 8.290 nan 0.000 0.552 189 T N 0.835 115.419 114.554 0.050 0.000 2.684 189 T HA -0.113 4.235 4.350 -0.003 0.000 0.267 189 T C 2.000 176.718 174.700 0.029 0.000 1.036 189 T CA 1.427 63.548 62.100 0.034 0.000 1.148 189 T CB -0.244 68.641 68.868 0.028 0.000 0.863 189 T HN 0.176 nan 8.240 nan 0.000 0.436 190 D N 0.536 120.965 120.400 0.049 0.000 2.117 190 D HA -0.082 4.557 4.640 -0.003 0.000 0.197 190 D C 2.440 178.755 176.300 0.024 0.000 0.987 190 D CA 0.740 54.766 54.000 0.044 0.000 0.829 190 D CB -0.241 40.629 40.800 0.116 0.000 0.961 190 D HN 0.200 nan 8.370 nan 0.000 0.460 191 Q N 0.698 120.557 119.800 0.097 0.000 2.082 191 Q HA -0.248 4.090 4.340 -0.003 0.000 0.211 191 Q C 2.112 178.147 176.000 0.059 0.000 1.002 191 Q CA 1.637 57.529 55.803 0.147 0.000 0.868 191 Q CB -0.478 28.359 28.738 0.165 0.000 0.931 191 Q HN 0.472 nan 8.270 nan 0.000 0.414 192 Q N -0.356 119.467 119.800 0.037 0.000 1.993 192 Q HA -0.137 4.202 4.340 -0.003 0.000 0.202 192 Q C 2.171 178.146 176.000 -0.041 0.000 0.984 192 Q CA 2.145 57.957 55.803 0.015 0.000 0.837 192 Q CB -0.076 28.673 28.738 0.018 0.000 0.902 192 Q HN 0.259 nan 8.270 nan 0.000 0.423 193 S N 0.371 116.032 115.700 -0.065 0.000 2.372 193 S HA -0.184 4.284 4.470 -0.003 0.000 0.227 193 S C 1.701 176.188 174.600 -0.188 0.000 1.044 193 S CA 1.317 59.455 58.200 -0.104 0.000 1.050 193 S CB -0.262 62.879 63.200 -0.098 0.000 0.901 193 S HN 0.290 nan 8.310 nan 0.000 0.447 194 L N -0.651 120.374 121.223 -0.330 0.000 2.071 194 L HA 0.145 4.483 4.340 -0.003 0.000 0.201 194 L C 1.731 178.309 176.870 -0.487 0.000 1.076 194 L CA 1.817 56.277 54.840 -0.633 0.000 0.755 194 L CB -1.386 39.931 42.059 -1.236 0.000 0.915 194 L HN 0.365 nan 8.230 nan 0.000 0.445 195 Y N -1.420 118.925 120.300 0.074 0.000 2.445 195 Y HA 0.271 4.819 4.550 -0.002 0.000 0.247 195 Y C 0.994 176.929 175.900 0.058 0.000 1.129 195 Y CA -0.756 57.389 58.100 0.074 0.000 1.251 195 Y CB -0.326 38.053 38.460 -0.135 0.000 1.176 195 Y HN 0.202 nan 8.280 nan 0.000 0.522 196 Q N 1.638 121.511 119.800 0.122 0.000 2.435 196 Q HA -0.298 4.040 4.340 -0.003 0.000 0.312 196 Q C -1.307 174.748 176.000 0.092 0.000 1.333 196 Q CA 1.159 57.015 55.803 0.088 0.000 0.883 196 Q CB -2.209 26.580 28.738 0.086 0.000 1.170 196 Q HN 0.622 nan 8.270 nan 0.000 0.443 197 N N -1.863 116.891 118.700 0.090 0.000 2.605 197 N HA 0.485 5.224 4.740 -0.003 0.000 0.265 197 N C 0.528 176.075 175.510 0.062 0.000 1.625 197 N CA 0.388 53.476 53.050 0.062 0.000 0.862 197 N CB 0.021 38.520 38.487 0.020 0.000 1.415 197 N HN 0.331 nan 8.380 nan 0.000 0.513 198 A N 0.327 123.188 122.820 0.068 0.000 1.792 198 A HA -0.294 4.024 4.320 -0.003 0.000 0.277 198 A C 0.797 178.418 177.584 0.062 0.000 2.778 198 A CA 2.161 54.238 52.037 0.066 0.000 0.839 198 A CB -0.471 18.561 19.000 0.052 0.000 0.828 198 A HN 0.457 nan 8.150 nan 0.000 0.533 199 D N 0.203 120.635 120.400 0.054 0.000 2.943 199 D HA 0.549 5.187 4.640 -0.003 0.000 0.249 199 D C 0.121 176.468 176.300 0.078 0.000 1.231 199 D CA 0.797 54.830 54.000 0.056 0.000 0.979 199 D CB 0.009 40.834 40.800 0.042 0.000 1.053 199 D HN 0.581 nan 8.370 nan 0.000 0.504 200 A N 1.153 124.016 122.820 0.071 0.000 2.269 200 A HA 0.729 5.047 4.320 -0.003 0.000 0.327 200 A C -0.680 177.002 177.584 0.164 0.000 1.112 200 A CA -0.525 51.556 52.037 0.074 0.000 0.865 200 A CB 1.017 19.952 19.000 -0.109 0.000 1.227 200 A HN 0.343 nan 8.150 nan 0.000 0.498 201 Y N -3.040 117.207 120.300 -0.088 0.000 2.705 201 Y HA 0.705 5.253 4.550 -0.003 0.000 0.332 201 Y C -1.502 174.371 175.900 -0.045 0.000 1.221 201 Y CA -1.720 56.353 58.100 -0.044 0.000 1.059 201 Y CB 0.761 39.213 38.460 -0.012 0.000 1.298 201 Y HN 0.491 nan 8.280 nan 0.000 0.459 202 V N 2.578 122.470 119.914 -0.037 0.000 2.569 202 V HA 0.627 4.746 4.120 -0.003 0.000 0.301 202 V C -0.973 175.233 176.094 0.186 0.000 1.044 202 V CA -0.313 61.947 62.300 -0.067 0.000 0.874 202 V CB 1.566 33.396 31.823 0.012 0.000 1.002 202 V HN 0.997 nan 8.190 nan 0.000 0.424 203 S N 4.266 119.997 115.700 0.051 0.000 2.519 203 S HA 0.860 5.328 4.470 -0.003 0.000 0.309 203 S C -0.984 173.569 174.600 -0.078 0.000 1.100 203 S CA -0.721 57.539 58.200 0.101 0.000 1.059 203 S CB 1.854 65.175 63.200 0.201 0.000 1.008 203 S HN 0.421 nan 8.310 nan 0.000 0.478 204 V N 2.230 122.065 119.914 -0.132 0.000 2.444 204 V HA 0.842 4.961 4.120 -0.003 0.000 0.294 204 V C 0.401 176.355 176.094 -0.233 0.000 1.022 204 V CA -0.402 61.595 62.300 -0.505 0.000 0.850 204 V CB 1.578 32.871 31.823 -0.882 0.000 0.992 204 V HN 1.184 nan 8.190 nan 0.000 0.426 205 G N 2.456 111.104 108.800 -0.254 0.000 2.805 205 G HA2 0.586 4.544 3.960 -0.003 0.000 0.283 205 G HA3 0.586 4.544 3.960 -0.003 0.000 0.283 205 G C -0.299 174.573 174.900 -0.047 0.000 1.508 205 G CA -0.029 45.035 45.100 -0.060 0.000 1.042 205 G HN 0.853 nan 8.290 nan 0.000 0.543 206 S N 0.503 116.221 115.700 0.029 0.000 2.719 206 S HA 0.583 5.051 4.470 -0.003 0.000 0.285 206 S C 1.707 176.352 174.600 0.074 0.000 1.137 206 S CA 0.364 58.596 58.200 0.053 0.000 1.012 206 S CB 1.532 64.778 63.200 0.077 0.000 1.134 206 S HN 1.124 nan 8.310 nan 0.000 0.544 207 S N -0.806 114.935 115.700 0.068 0.000 2.562 207 S HA 0.128 4.596 4.470 -0.003 0.000 0.221 207 S C 0.958 175.596 174.600 0.064 0.000 0.975 207 S CA 0.445 58.677 58.200 0.054 0.000 0.918 207 S CB -0.489 62.736 63.200 0.042 0.000 0.772 207 S HN 0.771 nan 8.310 nan 0.000 0.531 208 K N -0.378 120.081 120.400 0.099 0.000 2.564 208 K HA 0.251 4.570 4.320 -0.003 0.000 0.205 208 K C -1.293 175.406 176.600 0.164 0.000 1.053 208 K CA -0.512 55.840 56.287 0.108 0.000 1.072 208 K CB 0.548 33.115 32.500 0.113 0.000 0.822 208 K HN 0.384 nan 8.250 nan 0.000 0.497 209 Y N 0.345 120.648 120.300 0.005 0.000 2.323 209 Y HA 0.295 4.843 4.550 -0.003 0.000 0.333 209 Y C -1.818 174.060 175.900 -0.037 0.000 1.173 209 Y CA -1.359 56.740 58.100 -0.001 0.000 1.342 209 Y CB 0.271 38.752 38.460 0.034 0.000 1.168 209 Y HN 0.003 nan 8.280 nan 0.000 0.464 210 N N 3.922 122.575 118.700 -0.079 0.000 2.443 210 N HA 0.728 5.467 4.740 -0.003 0.000 0.295 210 N C -1.365 173.998 175.510 -0.245 0.000 1.076 210 N CA -0.396 52.611 53.050 -0.072 0.000 0.919 210 N CB 1.057 39.498 38.487 -0.077 0.000 1.176 210 N HN 0.710 nan 8.380 nan 0.000 0.487 211 R N 1.539 121.940 120.500 -0.166 0.000 2.808 211 R HA 0.242 4.581 4.340 -0.003 0.000 0.254 211 R C -1.663 174.379 176.300 -0.431 0.000 1.145 211 R CA -0.772 55.120 56.100 -0.347 0.000 1.066 211 R CB 0.613 30.638 30.300 -0.458 0.000 1.268 211 R HN 0.601 nan 8.270 nan 0.000 0.447 212 R N 3.291 123.503 120.500 -0.480 0.000 2.500 212 R HA 0.596 4.935 4.340 -0.003 0.000 0.277 212 R C -1.477 174.414 176.300 -0.681 0.000 1.026 212 R CA 0.086 55.968 56.100 -0.363 0.000 1.058 212 R CB 0.668 30.874 30.300 -0.157 0.000 1.078 212 R HN 0.355 nan 8.270 nan 0.000 0.509 213 F N 0.385 120.360 119.950 0.042 0.000 2.601 213 F HA 0.523 5.048 4.527 -0.003 0.000 0.309 213 F C -0.443 175.400 175.800 0.072 0.000 1.089 213 F CA -0.453 57.567 58.000 0.034 0.000 0.940 213 F CB 2.769 41.756 39.000 -0.022 0.000 1.273 213 F HN 0.552 nan 8.300 nan 0.000 0.450 214 T N 0.267 115.000 114.554 0.299 0.000 2.900 214 T HA 0.520 4.869 4.350 -0.003 0.000 0.303 214 T C -3.152 171.688 174.700 0.234 0.000 1.142 214 T CA -2.003 60.220 62.100 0.205 0.000 1.007 214 T CB 2.197 71.152 68.868 0.145 0.000 1.156 214 T HN 0.217 nan 8.240 nan 0.000 0.490 215 P HA 0.231 nan 4.420 nan 0.000 0.275 215 P C -0.536 176.930 177.300 0.277 0.000 1.276 215 P CA -0.217 63.020 63.100 0.228 0.000 0.782 215 P CB 0.282 32.049 31.700 0.111 0.000 0.851 216 E N 3.902 124.337 120.200 0.391 0.000 1.802 216 E HA 0.151 4.500 4.350 -0.003 0.000 0.265 216 E C 0.189 176.837 176.600 0.080 0.000 1.168 216 E CA -0.289 56.152 56.400 0.068 0.000 1.033 216 E CB -0.287 29.265 29.700 -0.246 0.000 1.095 216 E HN 0.498 nan 8.360 nan 0.000 0.436 217 I N 2.617 123.247 120.570 0.100 0.000 2.494 217 I HA 0.177 4.345 4.170 -0.003 0.000 0.289 217 I C 0.397 176.545 176.117 0.052 0.000 1.106 217 I CA 0.166 61.518 61.300 0.088 0.000 1.369 217 I CB 0.267 38.322 38.000 0.092 0.000 1.410 217 I HN 0.361 nan 8.210 nan 0.000 0.523 218 A N 5.150 127.996 122.820 0.044 0.000 2.612 218 A HA 0.847 5.165 4.320 -0.003 0.000 0.293 218 A C -0.900 176.704 177.584 0.033 0.000 1.075 218 A CA -0.678 51.375 52.037 0.028 0.000 0.680 218 A CB 1.221 20.224 19.000 0.006 0.000 1.279 218 A HN 0.716 nan 8.150 nan 0.000 0.411 219 A N 0.998 123.834 122.820 0.027 0.000 2.331 219 A HA 0.783 5.102 4.320 -0.003 0.000 0.283 219 A C 0.307 177.904 177.584 0.021 0.000 1.142 219 A CA -0.276 51.778 52.037 0.028 0.000 0.812 219 A CB 0.167 19.183 19.000 0.025 0.000 1.074 219 A HN 1.032 nan 8.150 nan 0.000 0.497 220 R N 1.635 122.150 120.500 0.024 0.000 2.710 220 R HA 0.546 4.884 4.340 -0.003 0.000 0.270 220 R C -3.220 173.090 176.300 0.016 0.000 1.021 220 R CA -1.850 54.261 56.100 0.017 0.000 0.889 220 R CB -0.033 30.276 30.300 0.014 0.000 1.243 220 R HN 0.402 nan 8.270 nan 0.000 0.464 221 P HA 0.037 nan 4.420 nan 0.000 0.268 221 P C -0.843 176.460 177.300 0.005 0.000 1.208 221 P CA -0.180 62.925 63.100 0.009 0.000 0.777 221 P CB 0.505 32.209 31.700 0.007 0.000 0.875 222 K N 0.777 121.179 120.400 0.003 0.000 2.237 222 K HA 0.414 4.733 4.320 -0.003 0.000 0.270 222 K C -0.747 175.845 176.600 -0.014 0.000 1.015 222 K CA -0.437 55.847 56.287 -0.005 0.000 0.949 222 K CB 0.640 33.140 32.500 0.001 0.000 0.976 222 K HN 0.148 nan 8.250 nan 0.000 0.472 223 V N 3.705 123.598 119.914 -0.035 0.000 2.612 223 V HA 0.236 4.354 4.120 -0.003 0.000 0.301 223 V C -0.129 175.930 176.094 -0.058 0.000 1.059 223 V CA -0.964 61.314 62.300 -0.036 0.000 0.886 223 V CB 1.435 33.237 31.823 -0.035 0.000 1.007 223 V HN 0.845 nan 8.190 nan 0.000 0.426 224 R N 3.169 123.650 120.500 -0.031 0.000 3.405 224 R HA -0.212 4.127 4.340 -0.003 0.000 0.258 224 R C 0.251 176.532 176.300 -0.031 0.000 1.030 224 R CA 0.832 56.916 56.100 -0.025 0.000 0.691 224 R CB -1.366 28.918 30.300 -0.027 0.000 1.093 224 R HN 0.961 nan 8.270 nan 0.000 0.448 225 D N -0.279 120.108 120.400 -0.022 0.000 2.907 225 D HA -0.130 4.508 4.640 -0.003 0.000 0.226 225 D C -0.818 175.473 176.300 -0.016 0.000 1.141 225 D CA 1.483 55.478 54.000 -0.008 0.000 0.779 225 D CB -0.116 40.690 40.800 0.010 0.000 1.095 225 D HN 0.445 nan 8.370 nan 0.000 0.430 226 Q N -0.829 118.935 119.800 -0.059 0.000 2.275 226 Q HA 0.595 4.934 4.340 -0.003 0.000 0.266 226 Q C 0.568 176.542 176.000 -0.043 0.000 1.002 226 Q CA -0.054 55.701 55.803 -0.080 0.000 0.761 226 Q CB 1.665 30.205 28.738 -0.331 0.000 1.255 226 Q HN 0.076 nan 8.270 nan 0.000 0.446 227 A N 1.974 124.813 122.820 0.031 0.000 2.123 227 A HA 0.255 4.573 4.320 -0.003 0.000 0.214 227 A C 0.985 178.618 177.584 0.082 0.000 1.152 227 A CA 0.952 53.017 52.037 0.048 0.000 0.728 227 A CB 0.057 19.094 19.000 0.061 0.000 0.814 227 A HN 0.607 nan 8.150 nan 0.000 0.464 228 G N -0.436 108.454 108.800 0.150 0.000 2.476 228 G HA2 0.524 4.482 3.960 -0.003 0.000 0.286 228 G HA3 0.524 4.482 3.960 -0.003 0.000 0.286 228 G C -0.182 174.866 174.900 0.247 0.000 1.177 228 G CA -0.571 44.676 45.100 0.246 0.000 0.870 228 G HN 0.204 nan 8.290 nan 0.000 0.528 229 R N -0.198 120.433 120.500 0.219 0.000 2.854 229 R HA 0.606 4.944 4.340 -0.003 0.000 0.271 229 R C -0.233 176.217 176.300 0.249 0.000 0.994 229 R CA -0.736 55.524 56.100 0.266 0.000 0.945 229 R CB 2.062 32.435 30.300 0.122 0.000 1.194 229 R HN 0.783 nan 8.270 nan 0.000 0.476 230 M N 0.058 119.760 119.600 0.169 0.000 2.324 230 M HA 0.507 4.985 4.480 -0.003 0.000 0.288 230 M C -1.281 174.721 176.300 -0.496 0.000 1.097 230 M CA -0.944 54.252 55.300 -0.174 0.000 0.928 230 M CB 2.273 34.662 32.600 -0.352 0.000 1.648 230 M HN 0.114 nan 8.290 nan 0.000 0.460 231 N N 2.551 121.027 118.700 -0.374 0.000 2.479 231 N HA 0.406 5.144 4.740 -0.003 0.000 0.285 231 N C -1.806 173.242 175.510 -0.771 0.000 1.075 231 N CA -0.123 52.618 53.050 -0.515 0.000 0.967 231 N CB 0.864 39.188 38.487 -0.273 0.000 1.137 231 N HN 0.613 nan 8.380 nan 0.000 0.472 232 Y N 1.773 121.718 120.300 -0.591 0.000 2.342 232 Y HA 0.339 4.888 4.550 -0.003 0.000 0.338 232 Y C -0.254 175.053 175.900 -0.989 0.000 0.965 232 Y CA -0.698 56.964 58.100 -0.731 0.000 1.159 232 Y CB 0.429 38.366 38.460 -0.872 0.000 1.157 232 Y HN 0.384 nan 8.280 nan 0.000 0.486 233 Y N 2.379 122.195 120.300 -0.806 0.000 2.568 233 Y HA 0.538 5.086 4.550 -0.002 0.000 0.327 233 Y C -0.011 175.343 175.900 -0.910 0.000 1.163 233 Y CA -1.711 55.869 58.100 -0.867 0.000 1.219 233 Y CB 1.387 39.270 38.460 -0.960 0.000 1.308 233 Y HN 0.645 nan 8.280 nan 0.000 0.503 234 W N -0.883 120.129 121.300 -0.480 0.000 3.018 234 W HA 0.722 5.380 4.660 -0.003 0.000 0.352 234 W C -1.705 174.856 176.519 0.069 0.000 1.230 234 W CA -1.049 56.161 57.345 -0.224 0.000 1.162 234 W CB 1.466 30.930 29.460 0.006 0.000 1.483 234 W HN 0.619 nan 8.180 nan 0.000 0.584 235 T N 0.394 115.252 114.554 0.507 0.000 2.977 235 T HA 0.437 4.785 4.350 -0.003 0.000 0.345 235 T C -1.974 173.001 174.700 0.458 0.000 1.562 235 T CA -0.618 61.682 62.100 0.333 0.000 1.090 235 T CB 1.193 70.063 68.868 0.004 0.000 1.383 235 T HN 0.492 nan 8.240 nan 0.000 0.484 236 L N 4.130 125.600 121.223 0.411 0.000 2.257 236 L HA 0.533 4.871 4.340 -0.003 0.000 0.290 236 L C 0.078 177.103 176.870 0.258 0.000 1.044 236 L CA -0.798 54.253 54.840 0.351 0.000 0.810 236 L CB 1.141 43.408 42.059 0.346 0.000 1.193 236 L HN 0.538 nan 8.230 nan 0.000 0.425 237 L N 3.822 125.192 121.223 0.245 0.000 2.326 237 L HA 0.290 4.629 4.340 -0.003 0.000 0.278 237 L C 0.224 177.202 176.870 0.179 0.000 1.092 237 L CA -0.567 54.398 54.840 0.208 0.000 0.810 237 L CB 1.162 43.369 42.059 0.247 0.000 1.153 237 L HN 0.545 nan 8.230 nan 0.000 0.439 238 E N 4.886 125.169 120.200 0.140 0.000 2.313 238 E HA 0.182 4.531 4.350 -0.003 0.000 0.272 238 E C -1.714 174.936 176.600 0.083 0.000 1.038 238 E CA -1.993 54.472 56.400 0.108 0.000 0.863 238 E CB 1.128 30.882 29.700 0.091 0.000 1.060 238 E HN 0.376 nan 8.360 nan 0.000 0.402 239 P HA -0.215 nan 4.420 nan 0.000 0.219 239 P C 1.075 178.380 177.300 0.009 0.000 1.161 239 P CA 2.220 65.341 63.100 0.035 0.000 0.909 239 P CB 0.229 31.945 31.700 0.027 0.000 0.793 240 G N -2.147 106.658 108.800 0.009 0.000 2.683 240 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.213 240 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.213 240 G C 0.481 175.375 174.900 -0.011 0.000 1.142 240 G CA 0.031 45.125 45.100 -0.009 0.000 0.793 240 G HN 0.264 nan 8.290 nan 0.000 0.534 241 D N 0.462 120.871 120.400 0.015 0.000 2.360 241 D HA 0.376 5.014 4.640 -0.003 0.000 0.242 241 D C 0.309 176.618 176.300 0.016 0.000 1.184 241 D CA 0.092 54.107 54.000 0.025 0.000 0.930 241 D CB 1.226 42.058 40.800 0.053 0.000 1.161 241 D HN 0.084 nan 8.370 nan 0.000 0.447 242 T N 0.647 115.216 114.554 0.025 0.000 2.861 242 T HA 0.498 4.846 4.350 -0.003 0.000 0.287 242 T C -0.328 174.417 174.700 0.074 0.000 1.003 242 T CA -0.936 61.185 62.100 0.035 0.000 0.977 242 T CB 0.580 69.454 68.868 0.010 0.000 0.996 242 T HN 0.367 nan 8.240 nan 0.000 0.448 243 I N 3.194 123.847 120.570 0.137 0.000 2.392 243 I HA 0.586 4.755 4.170 -0.003 0.000 0.295 243 I C -0.383 175.813 176.117 0.133 0.000 0.985 243 I CA -0.319 61.038 61.300 0.095 0.000 1.221 243 I CB 1.686 39.764 38.000 0.130 0.000 1.366 243 I HN 0.862 nan 8.210 nan 0.000 0.467 244 T N 6.664 121.210 114.554 -0.014 0.000 2.881 244 T HA 0.512 4.860 4.350 -0.003 0.000 0.291 244 T C -0.963 173.666 174.700 -0.119 0.000 0.990 244 T CA -0.312 61.814 62.100 0.043 0.000 0.976 244 T CB 0.293 69.187 68.868 0.043 0.000 0.970 244 T HN 0.305 nan 8.240 nan 0.000 0.438 245 F N 2.862 122.780 119.950 -0.054 0.000 2.399 245 F HA 0.697 5.222 4.527 -0.004 0.000 0.328 245 F C 0.763 176.507 175.800 -0.093 0.000 1.084 245 F CA -0.776 57.148 58.000 -0.126 0.000 1.053 245 F CB 1.544 40.452 39.000 -0.154 0.000 1.209 245 F HN 0.559 nan 8.300 nan 0.000 0.502 246 E N 1.358 121.589 120.200 0.053 0.000 2.406 246 E HA 0.655 5.003 4.350 -0.003 0.000 0.297 246 E C -1.971 174.516 176.600 -0.188 0.000 0.917 246 E CA -0.471 55.917 56.400 -0.020 0.000 0.795 246 E CB 1.489 31.196 29.700 0.011 0.000 1.285 246 E HN 0.809 nan 8.360 nan 0.000 0.400 247 A N 1.829 124.510 122.820 -0.232 0.000 2.610 247 A HA 0.584 4.903 4.320 -0.003 0.000 0.291 247 A C -0.172 177.254 177.584 -0.264 0.000 1.086 247 A CA -0.231 51.540 52.037 -0.444 0.000 0.677 247 A CB 1.661 20.480 19.000 -0.301 0.000 1.278 247 A HN 0.551 nan 8.150 nan 0.000 0.414 248 T N -1.865 112.426 114.554 -0.438 0.000 3.132 248 T HA 0.585 4.934 4.350 -0.003 0.000 0.274 248 T C 0.585 174.758 174.700 -0.879 0.000 1.011 248 T CA 0.481 62.406 62.100 -0.291 0.000 0.899 248 T CB -0.013 68.808 68.868 -0.079 0.000 1.089 248 T HN 2.329 nan 8.240 nan 0.000 0.543 249 G N 0.864 109.009 108.800 -1.092 0.000 2.340 249 G HA2 0.386 4.344 3.960 -0.003 0.000 0.300 249 G HA3 0.386 4.344 3.960 -0.003 0.000 0.300 249 G C -0.557 173.765 174.900 -0.963 0.000 1.488 249 G CA -0.451 43.810 45.100 -1.397 0.000 0.878 249 G HN 0.051 nan 8.290 nan 0.000 0.618 250 N N -2.133 115.746 118.700 -1.369 0.000 2.850 250 N HA -0.196 4.542 4.740 -0.003 0.000 0.249 250 N C 0.021 175.280 175.510 -0.418 0.000 1.060 250 N CA 0.786 53.285 53.050 -0.919 0.000 0.825 250 N CB -0.662 37.457 38.487 -0.613 0.000 1.132 250 N HN 0.695 nan 8.380 nan 0.000 0.564 251 L N 1.833 122.876 121.223 -0.300 0.000 2.255 251 L HA 0.432 4.771 4.340 -0.003 0.000 0.289 251 L C -0.313 176.447 176.870 -0.184 0.000 1.046 251 L CA -0.407 54.313 54.840 -0.200 0.000 0.816 251 L CB 0.679 42.613 42.059 -0.208 0.000 1.197 251 L HN 0.007 nan 8.230 nan 0.000 0.427 252 I N 6.137 126.615 120.570 -0.153 0.000 2.260 252 I HA 0.317 4.486 4.170 -0.003 0.000 0.297 252 I C 0.834 176.941 176.117 -0.016 0.000 1.143 252 I CA 0.243 61.482 61.300 -0.102 0.000 1.271 252 I CB 0.258 38.242 38.000 -0.027 0.000 1.461 252 I HN 0.736 nan 8.210 nan 0.000 0.530 253 A N 8.599 131.329 122.820 -0.150 0.000 2.425 253 A HA 0.545 4.863 4.320 -0.003 0.000 0.242 253 A C -2.300 175.287 177.584 0.005 0.000 1.077 253 A CA -1.044 50.863 52.037 -0.217 0.000 0.781 253 A CB -0.445 18.232 19.000 -0.537 0.000 1.020 253 A HN 0.424 nan 8.150 nan 0.000 0.494 254 P HA 0.048 nan 4.420 nan 0.000 0.271 254 P C -0.125 177.331 177.300 0.260 0.000 1.216 254 P CA -0.101 63.068 63.100 0.114 0.000 0.771 254 P CB 0.546 32.236 31.700 -0.017 0.000 0.864 255 W N 4.112 125.383 121.300 -0.049 0.000 3.227 255 W HA 0.236 4.894 4.660 -0.003 0.000 0.246 255 W C -0.497 175.703 176.519 -0.532 0.000 1.007 255 W CA 0.771 58.016 57.345 -0.167 0.000 1.925 255 W CB -0.506 28.928 29.460 -0.043 0.000 1.062 255 W HN 0.212 nan 8.180 nan 0.000 0.649 256 Y N 0.581 120.760 120.300 -0.202 0.000 2.409 256 Y HA 0.607 5.156 4.550 -0.002 0.000 0.339 256 Y C 0.633 176.066 175.900 -0.779 0.000 1.033 256 Y CA -0.587 57.151 58.100 -0.603 0.000 1.094 256 Y CB 1.356 39.405 38.460 -0.686 0.000 1.210 256 Y HN -0.037 nan 8.280 nan 0.000 0.456 257 A N 2.363 124.571 122.820 -1.020 0.000 2.373 257 A HA 0.905 5.223 4.320 -0.003 0.000 0.291 257 A C -1.705 175.169 177.584 -1.183 0.000 1.171 257 A CA -0.581 50.853 52.037 -1.005 0.000 0.922 257 A CB 0.840 19.233 19.000 -1.012 0.000 1.400 257 A HN 0.563 nan 8.150 nan 0.000 0.474 258 F N -1.350 118.448 119.950 -0.253 0.000 2.577 258 F HA 0.700 5.226 4.527 -0.002 0.000 0.318 258 F C 0.437 176.256 175.800 0.031 0.000 1.065 258 F CA -0.311 57.568 58.000 -0.201 0.000 0.929 258 F CB 2.405 41.191 39.000 -0.357 0.000 1.237 258 F HN 0.689 nan 8.300 nan 0.000 0.468 259 A N 3.793 126.691 122.820 0.130 0.000 2.359 259 A HA 0.928 5.247 4.320 -0.003 0.000 0.303 259 A C -1.685 175.902 177.584 0.005 0.000 1.066 259 A CA -0.583 51.516 52.037 0.103 0.000 0.730 259 A CB 1.382 20.405 19.000 0.038 0.000 1.211 259 A HN 0.808 nan 8.150 nan 0.000 0.439 260 L N -0.283 120.986 121.223 0.076 0.000 2.775 260 L HA 0.624 4.962 4.340 -0.003 0.000 0.263 260 L C -1.809 175.111 176.870 0.084 0.000 1.017 260 L CA -0.974 53.931 54.840 0.108 0.000 0.891 260 L CB 1.180 43.399 42.059 0.267 0.000 1.482 260 L HN 0.524 nan 8.230 nan 0.000 0.410 261 N N 1.574 120.302 118.700 0.046 0.000 2.476 261 N HA 0.401 5.140 4.740 -0.003 0.000 0.257 261 N C -0.562 174.945 175.510 -0.005 0.000 0.970 261 N CA -0.524 52.540 53.050 0.024 0.000 0.938 261 N CB 2.058 40.548 38.487 0.005 0.000 1.144 261 N HN 0.504 nan 8.380 nan 0.000 0.500 262 R N 0.633 121.146 120.500 0.021 0.000 2.590 262 R HA 0.179 4.518 4.340 -0.003 0.000 0.274 262 R C 1.201 177.490 176.300 -0.017 0.000 1.061 262 R CA -0.083 56.019 56.100 0.004 0.000 1.081 262 R CB 0.740 31.069 30.300 0.048 0.000 0.984 262 R HN 0.561 nan 8.270 nan 0.000 0.448 263 G N 0.977 109.750 108.800 -0.045 0.000 3.287 263 G HA2 0.169 4.127 3.960 -0.003 0.000 0.172 263 G HA3 0.169 4.127 3.960 -0.003 0.000 0.172 263 G C -0.060 174.833 174.900 -0.011 0.000 1.922 263 G CA 0.008 45.084 45.100 -0.041 0.000 0.952 263 G HN 0.596 nan 8.290 nan 0.000 0.520 264 G N 0.253 109.057 108.800 0.006 0.000 3.565 264 G HA2 0.474 4.432 3.960 -0.003 0.000 0.346 264 G HA3 0.474 4.432 3.960 -0.003 0.000 0.346 264 G C -0.180 174.724 174.900 0.007 0.000 1.363 264 G CA 0.298 45.404 45.100 0.009 0.000 1.134 264 G HN 0.515 nan 8.290 nan 0.000 0.471 265 S N 0.679 116.389 115.700 0.018 0.000 2.301 265 S HA 0.921 5.390 4.470 -0.003 0.000 0.245 265 S C 0.921 175.527 174.600 0.010 0.000 1.191 265 S CA 0.445 58.660 58.200 0.024 0.000 1.032 265 S CB 0.961 64.209 63.200 0.081 0.000 1.104 265 S HN 1.178 nan 8.310 nan 0.000 0.453 266 G N -0.476 108.338 108.800 0.023 0.000 2.490 266 G HA2 0.515 4.473 3.960 -0.003 0.000 0.308 266 G HA3 0.515 4.473 3.960 -0.003 0.000 0.308 266 G C -2.152 172.756 174.900 0.013 0.000 1.286 266 G CA -0.696 44.400 45.100 -0.005 0.000 0.825 266 G HN 0.552 nan 8.290 nan 0.000 0.479 267 I N 0.582 121.130 120.570 -0.037 0.000 2.433 267 I HA 0.537 4.706 4.170 -0.003 0.000 0.292 267 I C -0.248 175.830 176.117 -0.065 0.000 1.001 267 I CA -0.525 60.746 61.300 -0.048 0.000 1.119 267 I CB 1.945 39.883 38.000 -0.104 0.000 1.289 267 I HN 0.311 nan 8.210 nan 0.000 0.438 268 I N 4.665 125.213 120.570 -0.037 0.000 2.433 268 I HA 0.313 4.482 4.170 -0.003 0.000 0.292 268 I C -0.286 175.775 176.117 -0.094 0.000 1.001 268 I CA -0.466 60.783 61.300 -0.085 0.000 1.119 268 I CB 1.916 39.883 38.000 -0.055 0.000 1.289 268 I HN 0.433 nan 8.210 nan 0.000 0.438 269 T N 4.486 118.967 114.554 -0.121 0.000 2.762 269 T HA 0.287 4.636 4.350 -0.003 0.000 0.303 269 T C -0.253 174.381 174.700 -0.109 0.000 0.977 269 T CA -0.130 61.907 62.100 -0.105 0.000 0.961 269 T CB 0.412 69.226 68.868 -0.090 0.000 0.944 269 T HN 0.593 nan 8.240 nan 0.000 0.481 270 S N 2.371 118.018 115.700 -0.088 0.000 2.547 270 S HA 0.326 4.794 4.470 -0.003 0.000 0.281 270 S C -0.004 174.570 174.600 -0.043 0.000 1.118 270 S CA -0.798 57.360 58.200 -0.070 0.000 0.947 270 S CB 1.341 64.495 63.200 -0.078 0.000 1.053 270 S HN 0.518 nan 8.310 nan 0.000 0.482 271 D N 2.544 122.936 120.400 -0.013 0.000 2.340 271 D HA 0.231 4.869 4.640 -0.003 0.000 0.220 271 D C 0.925 177.228 176.300 0.005 0.000 1.039 271 D CA 0.268 54.263 54.000 -0.008 0.000 0.866 271 D CB 0.330 41.133 40.800 0.005 0.000 0.913 271 D HN 0.655 nan 8.370 nan 0.000 0.523 272 A N 2.310 125.141 122.820 0.019 0.000 2.425 272 A HA 0.324 4.643 4.320 -0.003 0.000 0.242 272 A C -2.109 175.479 177.584 0.007 0.000 1.077 272 A CA -0.849 51.212 52.037 0.039 0.000 0.781 272 A CB -0.014 19.024 19.000 0.063 0.000 1.020 272 A HN -0.066 nan 8.150 nan 0.000 0.494 273 P HA 0.234 nan 4.420 nan 0.000 0.282 273 P C -0.614 176.605 177.300 -0.135 0.000 1.262 273 P CA -0.115 62.938 63.100 -0.079 0.000 0.773 273 P CB 0.899 32.574 31.700 -0.043 0.000 0.879 274 V N 5.826 125.615 119.914 -0.208 0.000 2.479 274 V HA 0.077 4.196 4.120 -0.003 0.000 0.281 274 V C 0.883 176.778 176.094 -0.333 0.000 1.031 274 V CA 0.346 62.537 62.300 -0.182 0.000 1.038 274 V CB -0.828 30.892 31.823 -0.171 0.000 0.981 274 V HN 0.611 nan 8.190 nan 0.000 0.478 275 H N 2.699 121.767 119.070 -0.003 0.000 2.797 275 H HA 0.294 4.848 4.556 -0.002 0.000 0.362 275 H C -0.495 174.835 175.328 0.003 0.000 1.183 275 H CA -0.814 55.234 56.048 -0.000 0.000 1.197 275 H CB 2.008 31.775 29.762 0.009 0.000 1.835 275 H HN 0.644 nan 8.280 nan 0.000 0.567 276 D N 1.282 121.766 120.400 0.140 0.000 2.994 276 D HA 0.180 4.818 4.640 -0.003 0.000 0.240 276 D C -0.298 176.044 176.300 0.070 0.000 1.195 276 D CA -0.207 53.838 54.000 0.075 0.000 0.957 276 D CB -0.688 40.143 40.800 0.051 0.000 1.105 276 D HN 0.394 nan 8.370 nan 0.000 0.477 277 c N 0.011 118.658 118.600 0.079 0.000 2.630 277 c HA 0.658 5.226 4.570 -0.003 0.000 0.346 277 c C 0.126 174.249 174.090 0.055 0.000 1.245 277 c CA -1.296 55.066 56.329 0.056 0.000 1.804 277 c CB 1.241 43.782 42.510 0.051 0.000 2.279 277 c HN 0.264 nan 8.230 nan 0.000 0.498 278 N N 0.086 118.811 118.700 0.042 0.000 2.472 278 N HA 0.776 5.515 4.740 -0.003 0.000 0.289 278 N C -0.898 174.634 175.510 0.035 0.000 1.156 278 N CA 0.148 53.222 53.050 0.040 0.000 0.940 278 N CB 2.185 40.690 38.487 0.030 0.000 1.200 278 N HN 0.891 nan 8.380 nan 0.000 0.511 279 T N 0.796 115.369 114.554 0.032 0.000 2.982 279 T HA 0.281 4.629 4.350 -0.003 0.000 0.321 279 T C 0.763 175.464 174.700 0.003 0.000 1.229 279 T CA -0.663 61.447 62.100 0.016 0.000 1.044 279 T CB 2.222 71.097 68.868 0.011 0.000 1.184 279 T HN 0.267 nan 8.240 nan 0.000 0.477 280 K N 0.237 120.634 120.400 -0.005 0.000 2.186 280 K HA 0.140 4.459 4.320 -0.003 0.000 0.202 280 K C 0.736 177.317 176.600 -0.032 0.000 1.052 280 K CA 0.428 56.706 56.287 -0.014 0.000 0.965 280 K CB 0.242 32.735 32.500 -0.012 0.000 0.746 280 K HN 0.584 nan 8.250 nan 0.000 0.457 281 c N 2.390 120.969 118.600 -0.034 0.000 2.383 281 c HA 0.363 4.931 4.570 -0.003 0.000 0.330 281 c C -0.938 173.108 174.090 -0.073 0.000 1.168 281 c CA -0.736 55.561 56.329 -0.053 0.000 1.374 281 c CB 0.368 42.861 42.510 -0.028 0.000 2.014 281 c HN 0.303 nan 8.230 nan 0.000 0.439 282 Q N 3.568 123.282 119.800 -0.144 0.000 2.290 282 Q HA 0.636 4.975 4.340 -0.003 0.000 0.259 282 Q C -0.183 175.686 176.000 -0.219 0.000 0.941 282 Q CA 0.415 56.103 55.803 -0.193 0.000 0.912 282 Q CB 1.516 30.040 28.738 -0.357 0.000 1.244 282 Q HN 0.800 nan 8.270 nan 0.000 0.441 283 T N 5.374 119.814 114.554 -0.191 0.000 2.940 283 T HA 0.419 4.768 4.350 -0.003 0.000 0.288 283 T C -1.924 172.588 174.700 -0.314 0.000 1.033 283 T CA -1.820 60.129 62.100 -0.251 0.000 1.033 283 T CB 1.252 70.014 68.868 -0.177 0.000 1.079 283 T HN 0.529 nan 8.240 nan 0.000 0.496 284 P HA -0.152 nan 4.420 nan 0.000 0.216 284 P C 0.995 178.073 177.300 -0.369 0.000 1.150 284 P CA 1.441 64.268 63.100 -0.455 0.000 0.837 284 P CB 0.133 31.426 31.700 -0.679 0.000 0.786 285 H N -0.697 118.198 119.070 -0.292 0.000 2.512 285 H HA 0.326 4.880 4.556 -0.002 0.000 0.279 285 H C 1.442 176.531 175.328 -0.399 0.000 0.999 285 H CA 1.314 57.165 56.048 -0.328 0.000 1.283 285 H CB 0.033 29.523 29.762 -0.452 0.000 1.421 285 H HN 0.227 nan 8.280 nan 0.000 0.554 286 G N -1.048 107.572 108.800 -0.300 0.000 2.355 286 G HA2 0.442 4.400 3.960 -0.003 0.000 0.296 286 G HA3 0.442 4.400 3.960 -0.003 0.000 0.296 286 G C -1.327 173.557 174.900 -0.027 0.000 1.507 286 G CA -0.332 44.733 45.100 -0.058 0.000 0.823 286 G HN 0.377 nan 8.290 nan 0.000 0.569 287 A N -0.354 122.504 122.820 0.063 0.000 2.332 287 A HA 0.851 5.169 4.320 -0.003 0.000 0.258 287 A C 0.418 178.053 177.584 0.085 0.000 1.087 287 A CA 0.170 52.232 52.037 0.042 0.000 0.802 287 A CB 0.138 19.166 19.000 0.048 0.000 1.042 287 A HN 1.897 nan 8.150 nan 0.000 0.489 288 I N -1.695 118.907 120.570 0.054 0.000 2.969 288 I HA 0.479 4.648 4.170 -0.003 0.000 0.307 288 I C -0.598 175.544 176.117 0.042 0.000 1.149 288 I CA -1.068 60.275 61.300 0.070 0.000 1.008 288 I CB 2.044 40.092 38.000 0.081 0.000 1.232 288 I HN 0.629 nan 8.210 nan 0.000 0.435 289 N N 1.558 120.283 118.700 0.041 0.000 2.479 289 N HA 0.222 4.960 4.740 -0.003 0.000 0.257 289 N C 0.064 175.585 175.510 0.017 0.000 1.232 289 N CA 0.281 53.346 53.050 0.024 0.000 0.920 289 N CB 0.682 39.182 38.487 0.022 0.000 1.105 289 N HN 0.767 nan 8.380 nan 0.000 0.444 290 S N -1.661 114.041 115.700 0.004 0.000 2.809 290 S HA 0.116 4.585 4.470 -0.003 0.000 0.248 290 S C 0.640 175.228 174.600 -0.020 0.000 1.071 290 S CA -0.592 57.604 58.200 -0.008 0.000 1.059 290 S CB -0.122 63.071 63.200 -0.012 0.000 0.923 290 S HN 0.506 nan 8.310 nan 0.000 0.516 291 S N 1.030 116.721 115.700 -0.014 0.000 2.458 291 S HA 0.329 4.798 4.470 -0.003 0.000 0.223 291 S C 0.638 175.218 174.600 -0.034 0.000 1.019 291 S CA -0.340 57.847 58.200 -0.021 0.000 0.937 291 S CB -0.431 62.763 63.200 -0.010 0.000 0.788 291 S HN 0.545 nan 8.310 nan 0.000 0.511 292 L N 2.437 123.642 121.223 -0.030 0.000 2.418 292 L HA 0.321 4.659 4.340 -0.003 0.000 0.265 292 L C -1.264 175.533 176.870 -0.122 0.000 1.143 292 L CA -1.970 52.842 54.840 -0.047 0.000 0.809 292 L CB 0.768 42.827 42.059 -0.000 0.000 1.124 292 L HN 0.019 nan 8.230 nan 0.000 0.456 293 P HA 0.033 nan 4.420 nan 0.000 0.240 293 P C -0.372 176.453 177.300 -0.790 0.000 1.190 293 P CA 0.899 63.663 63.100 -0.559 0.000 0.781 293 P CB 0.332 31.543 31.700 -0.814 0.000 0.931 294 F N -0.540 119.412 119.950 0.003 0.000 2.629 294 F HA 0.648 5.174 4.527 -0.003 0.000 0.316 294 F C 0.145 175.947 175.800 0.004 0.000 1.081 294 F CA -0.876 57.121 58.000 -0.005 0.000 0.954 294 F CB 1.520 40.503 39.000 -0.028 0.000 1.337 294 F HN -0.297 nan 8.300 nan 0.000 0.474 295 Q N 1.854 121.778 119.800 0.207 0.000 2.438 295 Q HA 0.268 4.607 4.340 -0.003 0.000 0.272 295 Q C -2.012 174.051 176.000 0.104 0.000 0.994 295 Q CA -0.586 55.304 55.803 0.145 0.000 0.887 295 Q CB 2.105 30.935 28.738 0.153 0.000 1.432 295 Q HN 0.832 nan 8.270 nan 0.000 0.392 296 N N 3.408 122.173 118.700 0.108 0.000 2.433 296 N HA 0.161 4.900 4.740 -0.003 0.000 0.270 296 N C -0.105 175.580 175.510 0.292 0.000 1.354 296 N CA -0.156 52.948 53.050 0.091 0.000 0.889 296 N CB 0.286 38.752 38.487 -0.035 0.000 1.285 296 N HN 0.444 nan 8.380 nan 0.000 0.503 297 I N -0.042 120.735 120.570 0.345 0.000 2.364 297 I HA 0.151 4.319 4.170 -0.003 0.000 0.241 297 I C 0.399 176.707 176.117 0.318 0.000 1.082 297 I CA 0.981 62.468 61.300 0.312 0.000 1.401 297 I CB -0.228 37.929 38.000 0.262 0.000 1.126 297 I HN 0.360 nan 8.210 nan 0.000 0.429 298 H N 0.224 119.355 119.070 0.102 0.000 3.029 298 H HA 0.228 4.783 4.556 -0.002 0.000 0.358 298 H C -2.206 172.798 175.328 -0.541 0.000 1.129 298 H CA -1.313 54.602 56.048 -0.222 0.000 1.230 298 H CB 2.764 32.404 29.762 -0.203 0.000 1.827 298 H HN -0.179 nan 8.280 nan 0.000 0.530 299 P HA -0.069 nan 4.420 nan 0.000 0.219 299 P C 0.272 177.481 177.300 -0.152 0.000 1.150 299 P CA 0.418 63.058 63.100 -0.766 0.000 0.814 299 P CB 0.760 31.959 31.700 -0.835 0.000 0.787 300 V N 0.923 120.891 119.914 0.090 0.000 2.372 300 V HA 0.274 4.393 4.120 -0.003 0.000 0.261 300 V C 0.571 176.562 176.094 -0.171 0.000 1.055 300 V CA 0.414 62.687 62.300 -0.046 0.000 0.930 300 V CB 0.254 32.033 31.823 -0.074 0.000 1.031 300 V HN 0.072 nan 8.190 nan 0.000 0.479 301 T N 5.882 120.356 114.554 -0.132 0.000 2.901 301 T HA 0.770 5.118 4.350 -0.003 0.000 0.293 301 T C -0.928 173.680 174.700 -0.152 0.000 1.084 301 T CA -0.409 61.606 62.100 -0.142 0.000 1.008 301 T CB 1.434 70.261 68.868 -0.068 0.000 1.170 301 T HN 0.414 nan 8.240 nan 0.000 0.509 302 I N 2.174 122.631 120.570 -0.188 0.000 2.512 302 I HA 0.658 4.827 4.170 -0.003 0.000 0.287 302 I C 0.379 176.394 176.117 -0.170 0.000 1.069 302 I CA -0.471 60.713 61.300 -0.193 0.000 1.056 302 I CB 1.711 39.531 38.000 -0.300 0.000 1.229 302 I HN 0.958 nan 8.210 nan 0.000 0.429 303 G N 4.940 113.675 108.800 -0.108 0.000 2.293 303 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.282 303 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.282 303 G C -1.478 173.392 174.900 -0.050 0.000 1.299 303 G CA -0.942 44.111 45.100 -0.078 0.000 1.018 303 G HN 0.536 nan 8.290 nan 0.000 0.478 304 E N -0.068 120.109 120.200 -0.037 0.000 1.936 304 E HA 0.516 4.864 4.350 -0.003 0.000 0.267 304 E C -0.167 176.417 176.600 -0.027 0.000 1.076 304 E CA -0.221 56.163 56.400 -0.028 0.000 0.870 304 E CB 0.745 30.431 29.700 -0.023 0.000 1.093 304 E HN 0.626 nan 8.360 nan 0.000 0.411 305 c N 3.771 122.357 118.600 -0.023 0.000 2.397 305 c HA 0.516 5.085 4.570 -0.003 0.000 0.343 305 c C -1.852 172.234 174.090 -0.007 0.000 1.188 305 c CA -1.705 54.617 56.329 -0.013 0.000 1.992 305 c CB 0.703 43.209 42.510 -0.008 0.000 2.358 305 c HN 0.589 nan 8.230 nan 0.000 0.518 306 P HA 0.142 nan 4.420 nan 0.000 0.271 306 P C -0.809 176.523 177.300 0.052 0.000 1.233 306 P CA -0.195 62.898 63.100 -0.011 0.000 0.789 306 P CB 0.402 32.102 31.700 -0.000 0.000 0.951 307 K N 1.358 121.796 120.400 0.065 0.000 2.368 307 K HA 0.107 4.425 4.320 -0.003 0.000 0.282 307 K C -0.306 176.435 176.600 0.235 0.000 1.035 307 K CA -0.149 56.237 56.287 0.166 0.000 0.973 307 K CB -0.267 32.371 32.500 0.229 0.000 0.957 307 K HN 0.466 nan 8.250 nan 0.000 0.474 308 Y N 2.673 123.032 120.300 0.099 0.000 2.496 308 Y HA 0.175 4.724 4.550 -0.002 0.000 0.334 308 Y C -0.333 175.613 175.900 0.076 0.000 1.080 308 Y CA -0.006 58.144 58.100 0.083 0.000 1.355 308 Y CB 0.636 39.128 38.460 0.053 0.000 1.193 308 Y HN 0.264 nan 8.280 nan 0.000 0.523 309 V N 8.294 127.858 119.914 -0.583 0.000 2.823 309 V HA 0.396 4.514 4.120 -0.003 0.000 0.312 309 V C 0.256 175.910 176.094 -0.735 0.000 1.072 309 V CA -0.944 61.056 62.300 -0.500 0.000 0.937 309 V CB 1.971 33.624 31.823 -0.285 0.000 1.013 309 V HN 0.860 nan 8.190 nan 0.000 0.430 310 R N 2.628 122.843 120.500 -0.476 0.000 2.391 310 R HA 0.293 4.631 4.340 -0.003 0.000 0.249 310 R C 0.243 176.425 176.300 -0.197 0.000 0.957 310 R CA -0.111 55.793 56.100 -0.327 0.000 1.093 310 R CB 0.058 30.265 30.300 -0.156 0.000 1.156 310 R HN 0.556 nan 8.270 nan 0.000 0.526 311 S N 0.150 115.727 115.700 -0.205 0.000 2.589 311 S HA 0.047 4.515 4.470 -0.003 0.000 0.265 311 S C 0.638 175.180 174.600 -0.097 0.000 1.342 311 S CA -0.241 57.874 58.200 -0.141 0.000 1.005 311 S CB 1.675 64.780 63.200 -0.159 0.000 0.909 311 S HN 0.219 nan 8.310 nan 0.000 0.555 312 T N 1.309 115.823 114.554 -0.067 0.000 3.033 312 T HA 0.124 4.472 4.350 -0.003 0.000 0.248 312 T C 0.174 174.856 174.700 -0.030 0.000 1.040 312 T CA 0.534 62.611 62.100 -0.039 0.000 1.133 312 T CB 0.009 68.858 68.868 -0.032 0.000 0.895 312 T HN 0.739 nan 8.240 nan 0.000 0.465 313 K N 0.464 120.842 120.400 -0.037 0.000 2.542 313 K HA 0.555 4.873 4.320 -0.003 0.000 0.259 313 K C -1.957 174.622 176.600 -0.035 0.000 0.932 313 K CA -0.777 55.495 56.287 -0.026 0.000 0.820 313 K CB 1.396 33.884 32.500 -0.020 0.000 1.345 313 K HN -0.015 nan 8.250 nan 0.000 0.432 314 L N 3.307 124.518 121.223 -0.020 0.000 2.490 314 L HA 0.378 4.716 4.340 -0.003 0.000 0.256 314 L C -0.847 176.026 176.870 0.006 0.000 1.089 314 L CA -0.807 54.019 54.840 -0.023 0.000 0.916 314 L CB 1.194 43.234 42.059 -0.031 0.000 1.188 314 L HN 0.523 nan 8.230 nan 0.000 0.476 315 R N 3.262 123.762 120.500 0.001 0.000 2.207 315 R HA 0.387 4.725 4.340 -0.003 0.000 0.334 315 R C -0.351 175.960 176.300 0.017 0.000 1.013 315 R CA -0.500 55.607 56.100 0.012 0.000 0.858 315 R CB 1.980 32.282 30.300 0.003 0.000 1.094 315 R HN 0.538 nan 8.270 nan 0.000 0.457 316 M N 2.937 122.557 119.600 0.033 0.000 2.108 316 M HA 0.256 4.735 4.480 -0.003 0.000 0.347 316 M C -0.197 176.128 176.300 0.042 0.000 1.326 316 M CA -0.252 55.069 55.300 0.035 0.000 1.126 316 M CB 0.791 33.417 32.600 0.044 0.000 1.606 316 M HN 0.701 nan 8.290 nan 0.000 0.462 317 A N 3.675 126.513 122.820 0.029 0.000 2.483 317 A HA 0.370 4.689 4.320 -0.003 0.000 0.238 317 A C 0.880 178.484 177.584 0.032 0.000 1.070 317 A CA 0.375 52.433 52.037 0.035 0.000 0.770 317 A CB 0.006 19.015 19.000 0.016 0.000 1.008 317 A HN 0.971 nan 8.150 nan 0.000 0.497 318 T N -0.750 113.831 114.554 0.044 0.000 3.028 318 T HA 0.368 4.717 4.350 -0.003 0.000 0.262 318 T C 0.899 175.588 174.700 -0.018 0.000 0.916 318 T CA 0.651 62.752 62.100 0.001 0.000 0.873 318 T CB -0.481 68.371 68.868 -0.026 0.000 1.232 318 T HN 1.169 nan 8.240 nan 0.000 0.529 319 G N 1.383 110.199 108.800 0.027 0.000 2.525 319 G HA2 0.674 4.633 3.960 -0.003 0.000 0.287 319 G HA3 0.674 4.633 3.960 -0.003 0.000 0.287 319 G C -0.581 174.316 174.900 -0.005 0.000 1.350 319 G CA -1.012 44.104 45.100 0.026 0.000 1.039 319 G HN 0.417 nan 8.290 nan 0.000 0.513 320 L N -0.536 120.688 121.223 0.002 0.000 2.399 320 L HA 0.463 4.801 4.340 -0.003 0.000 0.265 320 L C 0.646 177.529 176.870 0.021 0.000 1.089 320 L CA -0.788 54.036 54.840 -0.026 0.000 0.802 320 L CB 1.248 43.331 42.059 0.040 0.000 1.180 320 L HN 0.402 nan 8.230 nan 0.000 0.454 321 R N 0.851 121.357 120.500 0.009 0.000 2.543 321 R HA 0.086 4.424 4.340 -0.003 0.000 0.277 321 R C 0.304 176.680 176.300 0.127 0.000 1.074 321 R CA -0.132 56.001 56.100 0.054 0.000 1.076 321 R CB 0.374 30.697 30.300 0.038 0.000 0.993 321 R HN 0.511 nan 8.270 nan 0.000 0.459 322 N N 0.967 119.710 118.700 0.072 0.000 2.336 322 N HA 0.026 4.765 4.740 -0.003 0.000 0.177 322 N C -0.170 175.371 175.510 0.052 0.000 1.018 322 N CA 0.703 53.784 53.050 0.053 0.000 0.878 322 N CB 0.342 38.842 38.487 0.021 0.000 0.997 322 N HN 0.331 nan 8.380 nan 0.000 0.433 323 I N 3.131 123.731 120.570 0.050 0.000 2.297 323 I HA 0.236 4.405 4.170 -0.003 0.000 0.291 323 I C -2.057 174.105 176.117 0.075 0.000 1.033 323 I CA -3.069 58.259 61.300 0.047 0.000 1.253 323 I CB 0.175 38.192 38.000 0.028 0.000 1.396 323 I HN -0.021 nan 8.210 nan 0.000 0.476 324 P HA 0.045 nan 4.420 nan 0.000 0.266 324 P C 0.013 177.361 177.300 0.081 0.000 1.193 324 P CA -0.068 63.121 63.100 0.148 0.000 0.770 324 P CB 0.420 32.215 31.700 0.158 0.000 0.836 325 S N 1.460 117.199 115.700 0.065 0.000 2.600 325 S HA 0.099 4.568 4.470 -0.003 0.000 0.265 325 S C 1.328 175.946 174.600 0.029 0.000 1.325 325 S CA -0.619 57.599 58.200 0.030 0.000 1.002 325 S CB 0.285 63.488 63.200 0.006 0.000 0.921 325 S HN 0.322 nan 8.310 nan 0.000 0.554 326 I N 1.151 121.731 120.570 0.018 0.000 2.454 326 I HA -0.116 4.053 4.170 -0.003 0.000 0.254 326 I C 2.375 178.501 176.117 0.015 0.000 1.156 326 I CA 1.451 62.760 61.300 0.015 0.000 1.433 326 I CB -0.598 37.408 38.000 0.009 0.000 1.082 326 I HN 0.653 nan 8.210 nan 0.000 0.432 327 Q N -0.092 119.714 119.800 0.011 0.000 2.084 327 Q HA -0.152 4.187 4.340 -0.003 0.000 0.202 327 Q C 2.541 178.551 176.000 0.017 0.000 0.978 327 Q CA 2.044 57.852 55.803 0.008 0.000 0.844 327 Q CB -0.593 28.144 28.738 -0.001 0.000 0.898 327 Q HN 0.664 nan 8.270 nan 0.000 0.426 328 S N -0.495 115.222 115.700 0.028 0.000 2.461 328 S HA 0.042 4.510 4.470 -0.003 0.000 0.228 328 S C 1.016 175.645 174.600 0.047 0.000 1.005 328 S CA -0.208 58.020 58.200 0.047 0.000 0.942 328 S CB 0.055 63.306 63.200 0.086 0.000 0.776 328 S HN 0.052 nan 8.310 nan 0.000 0.514 329 R N 0.000 120.523 120.500 0.038 0.000 2.786 329 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 329 R CA 0.000 56.119 56.100 0.031 0.000 0.921 329 R CB 0.000 30.314 30.300 0.024 0.000 0.687 329 R HN 0.000 nan 8.270 nan 0.000 0.535