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 2wbl_1_B DATA FIRST_RESID 9 DATA SEQUENCE ADMEMMKDRF AKLLLGEDMS GGGKGVSSAL ALSNAITNLA ASIFGEQTKL DATA SEQUENCE QPMPQDRQAR WKKEIDWLLS VTDHIVEFVP SQQTSKDGVC TEIMVTRQRG DATA SEQUENCE DLLMNIPALR KLDAMLIDTL DNFRGHNEFW YVSRDSEEGQ QARXXXXXXK DATA SEQUENCE WWLPPVKVPP GGLSEPSRRM LYFQKDSVTQ VQKAAMAINA QVLSEMEIPE DATA SEQUENCE SYIDSLPKNG RASLGDSIYK SITEEWFDPE QFLAMLDMST EHKVLDLKNR DATA SEQUENCE IEASVVIWKR KXXXXXXXXX XXXXXXXXXR ELFEERAETI LVLLKQKFPG DATA SEQUENCE LPQSSLDISK IQFNKDVGQA VLESYSRILE SLAYTVMSRI EDVLYTDTLA DATA SEQUENCE LKQ 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.627 177.584 0.072 0.000 1.274 9 A CA 0.000 52.066 52.037 0.048 0.000 0.836 9 A CB 0.000 19.031 19.000 0.051 0.000 0.831 10 D N 0.208 120.659 120.400 0.085 0.000 2.427 10 D HA 0.201 4.842 4.640 0.002 0.000 0.224 10 D C 1.147 177.452 176.300 0.009 0.000 1.157 10 D CA 0.329 54.407 54.000 0.130 0.000 0.828 10 D CB 0.837 41.770 40.800 0.222 0.000 0.974 10 D HN 0.596 nan 8.370 nan 0.000 0.498 11 M N 0.304 119.895 119.600 -0.016 0.000 2.751 11 M HA -0.036 4.445 4.480 0.002 0.000 0.252 11 M C 2.148 178.408 176.300 -0.067 0.000 1.264 11 M CA 1.104 56.368 55.300 -0.061 0.000 1.237 11 M CB 0.093 32.673 32.600 -0.033 0.000 1.242 11 M HN -0.107 nan 8.290 nan 0.000 0.525 12 E N 0.839 121.023 120.200 -0.026 0.000 2.097 12 E HA -0.226 4.125 4.350 0.002 0.000 0.196 12 E C 1.935 178.523 176.600 -0.020 0.000 1.000 12 E CA 3.144 59.533 56.400 -0.017 0.000 0.804 12 E CB -1.691 28.010 29.700 0.002 0.000 0.740 12 E HN 0.706 nan 8.360 nan 0.000 0.454 13 M N -0.066 119.536 119.600 0.004 0.000 2.156 13 M HA 0.382 4.863 4.480 0.002 0.000 0.264 13 M C 2.665 178.928 176.300 -0.062 0.000 1.067 13 M CA 2.395 57.721 55.300 0.043 0.000 1.131 13 M CB -0.788 31.913 32.600 0.169 0.000 1.368 13 M HN 0.583 nan 8.290 nan 0.000 0.416 14 M N 0.910 120.321 119.600 -0.314 0.000 2.062 14 M HA -0.113 4.368 4.480 0.002 0.000 0.259 14 M C 2.678 178.753 176.300 -0.375 0.000 1.076 14 M CA 3.048 57.852 55.300 -0.827 0.000 1.122 14 M CB -0.449 31.419 32.600 -1.220 0.000 1.312 14 M HN 0.476 nan 8.290 nan 0.000 0.412 15 K N 0.532 120.822 120.400 -0.183 0.000 2.015 15 K HA -0.310 4.011 4.320 0.002 0.000 0.216 15 K C 1.659 178.247 176.600 -0.020 0.000 1.052 15 K CA 2.378 58.641 56.287 -0.039 0.000 0.937 15 K CB -2.117 30.356 32.500 -0.045 0.000 0.719 15 K HN 0.753 nan 8.250 nan 0.000 0.446 16 D N 0.100 120.476 120.400 -0.041 0.000 2.248 16 D HA -0.289 4.352 4.640 0.002 0.000 0.189 16 D C 2.305 178.589 176.300 -0.026 0.000 1.011 16 D CA 3.282 57.268 54.000 -0.024 0.000 0.868 16 D CB -0.234 40.556 40.800 -0.017 0.000 0.931 16 D HN 0.529 nan 8.370 nan 0.000 0.449 17 R N -0.181 120.272 120.500 -0.078 0.000 2.066 17 R HA -0.131 4.211 4.340 0.002 0.000 0.232 17 R C 2.583 178.820 176.300 -0.105 0.000 1.131 17 R CA 1.739 57.773 56.100 -0.110 0.000 0.955 17 R CB -1.797 28.413 30.300 -0.150 0.000 0.851 17 R HN 0.282 nan 8.270 nan 0.000 0.432 18 F N 0.994 120.910 119.950 -0.057 0.000 2.293 18 F HA 0.131 4.659 4.527 0.002 0.000 0.300 18 F C 2.788 178.560 175.800 -0.045 0.000 1.086 18 F CA 0.434 58.400 58.000 -0.057 0.000 1.375 18 F CB -0.548 38.391 39.000 -0.102 0.000 1.045 18 F HN 0.398 nan 8.300 nan 0.000 0.516 19 A N 0.632 123.528 122.820 0.126 0.000 1.825 19 A HA -0.169 4.153 4.320 0.002 0.000 0.214 19 A C 2.397 180.009 177.584 0.047 0.000 1.206 19 A CA 2.542 54.616 52.037 0.063 0.000 0.609 19 A CB -1.366 17.652 19.000 0.030 0.000 0.851 19 A HN 0.255 nan 8.150 nan 0.000 0.445 20 K N -0.223 120.196 120.400 0.030 0.000 2.362 20 K HA 0.010 4.332 4.320 0.002 0.000 0.202 20 K C 1.790 178.407 176.600 0.028 0.000 1.045 20 K CA 1.760 58.059 56.287 0.020 0.000 0.936 20 K CB -1.116 31.389 32.500 0.008 0.000 0.747 20 K HN 0.538 nan 8.250 nan 0.000 0.467 21 L N -0.575 120.679 121.223 0.052 0.000 2.068 21 L HA 0.059 4.401 4.340 0.002 0.000 0.204 21 L C 2.559 179.462 176.870 0.055 0.000 1.076 21 L CA 0.609 55.487 54.840 0.064 0.000 0.753 21 L CB -0.211 41.919 42.059 0.117 0.000 0.910 21 L HN 0.251 nan 8.230 nan 0.000 0.439 22 L N -0.454 120.803 121.223 0.057 0.000 2.349 22 L HA -0.207 4.135 4.340 0.002 0.000 0.220 22 L C 1.981 178.861 176.870 0.017 0.000 1.130 22 L CA 0.552 55.410 54.840 0.029 0.000 0.791 22 L CB -0.151 41.918 42.059 0.017 0.000 0.918 22 L HN 0.282 nan 8.230 nan 0.000 0.444 23 L N -0.511 120.724 121.223 0.019 0.000 2.607 23 L HA 0.229 4.571 4.340 0.002 0.000 0.228 23 L C 1.543 178.418 176.870 0.009 0.000 1.123 23 L CA 0.745 55.591 54.840 0.011 0.000 0.890 23 L CB -0.517 41.548 42.059 0.009 0.000 1.103 23 L HN 0.270 nan 8.230 nan 0.000 0.468 24 G N 0.237 109.044 108.800 0.012 0.000 2.258 24 G HA2 -0.370 3.592 3.960 0.002 0.000 0.274 24 G HA3 -0.370 3.592 3.960 0.002 0.000 0.274 24 G C 0.745 175.647 174.900 0.003 0.000 1.021 24 G CA 0.701 45.806 45.100 0.008 0.000 0.798 24 G HN 0.493 nan 8.290 nan 0.000 0.507 25 E N -2.184 118.018 120.200 0.004 0.000 3.975 25 E HA -0.263 4.088 4.350 0.002 0.000 0.342 25 E C 0.447 177.046 176.600 -0.002 0.000 0.677 25 E CA 1.318 57.718 56.400 -0.001 0.000 1.238 25 E CB -0.984 28.713 29.700 -0.006 0.000 1.665 25 E HN 0.616 nan 8.360 nan 0.000 0.429 26 D N 0.340 120.740 120.400 -0.001 0.000 2.470 26 D HA 0.058 4.699 4.640 0.002 0.000 0.226 26 D C 1.028 177.328 176.300 -0.000 0.000 1.196 26 D CA 0.010 54.009 54.000 -0.001 0.000 0.979 26 D CB 0.405 41.205 40.800 -0.000 0.000 1.059 26 D HN 0.020 nan 8.370 nan 0.000 0.515 27 M N 1.362 120.962 119.600 -0.001 0.000 2.549 27 M HA -0.047 4.434 4.480 0.002 0.000 0.260 27 M C 1.649 177.949 176.300 -0.001 0.000 1.076 27 M CA 0.449 55.749 55.300 -0.001 0.000 1.090 27 M CB -0.751 31.848 32.600 -0.002 0.000 1.418 27 M HN 0.193 nan 8.290 nan 0.000 0.486 28 S N 0.145 115.844 115.700 -0.001 0.000 2.561 28 S HA 0.185 4.657 4.470 0.002 0.000 0.225 28 S C 1.683 176.283 174.600 -0.001 0.000 0.977 28 S CA 0.797 58.996 58.200 -0.001 0.000 0.926 28 S CB -0.225 62.974 63.200 -0.001 0.000 0.769 28 S HN 0.745 nan 8.310 nan 0.000 0.533 29 G N 0.695 109.495 108.800 -0.001 0.000 2.184 29 G HA2 -0.270 3.692 3.960 0.002 0.000 0.264 29 G HA3 -0.270 3.692 3.960 0.002 0.000 0.264 29 G C 0.762 175.661 174.900 -0.001 0.000 0.975 29 G CA 0.297 45.397 45.100 -0.001 0.000 0.642 29 G HN 0.666 nan 8.290 nan 0.000 0.536 30 G N -0.039 108.761 108.800 -0.000 0.000 2.956 30 G HA2 0.476 4.438 3.960 0.002 0.000 0.207 30 G HA3 0.476 4.438 3.960 0.002 0.000 0.207 30 G C 1.771 176.672 174.900 0.001 0.000 1.162 30 G CA 1.531 46.631 45.100 0.000 0.000 0.796 30 G HN 1.965 nan 8.290 nan 0.000 0.527 31 G N 0.998 109.799 108.800 0.001 0.000 2.189 31 G HA2 -0.364 3.597 3.960 0.002 0.000 0.267 31 G HA3 -0.364 3.597 3.960 0.002 0.000 0.267 31 G C 1.074 175.977 174.900 0.004 0.000 0.975 31 G CA 0.781 45.883 45.100 0.003 0.000 0.644 31 G HN 0.858 nan 8.290 nan 0.000 0.537 32 K N 0.911 121.313 120.400 0.004 0.000 3.025 32 K HA 0.411 4.733 4.320 0.002 0.000 0.260 32 K C 1.290 177.892 176.600 0.003 0.000 1.023 32 K CA 0.338 56.629 56.287 0.005 0.000 1.194 32 K CB -0.045 32.459 32.500 0.005 0.000 1.094 32 K HN 0.412 nan 8.250 nan 0.000 0.460 33 G N 0.638 109.440 108.800 0.003 0.000 3.137 33 G HA2 0.277 4.238 3.960 0.002 0.000 0.163 33 G HA3 0.277 4.238 3.960 0.002 0.000 0.163 33 G C -0.688 174.210 174.900 -0.003 0.000 1.602 33 G CA -0.458 44.641 45.100 -0.001 0.000 1.067 33 G HN 0.162 nan 8.290 nan 0.000 0.568 34 V N -0.493 119.419 119.914 -0.004 0.000 3.040 34 V HA 0.564 4.686 4.120 0.002 0.000 0.312 34 V C 0.500 176.593 176.094 -0.001 0.000 1.115 34 V CA -0.211 62.083 62.300 -0.010 0.000 0.998 34 V CB 2.024 33.833 31.823 -0.023 0.000 1.042 34 V HN 1.126 nan 8.190 nan 0.000 0.433 35 S N 3.133 118.833 115.700 0.000 0.000 2.569 35 S HA 0.029 4.501 4.470 0.002 0.000 0.274 35 S C 1.275 175.883 174.600 0.013 0.000 1.353 35 S CA 0.764 58.971 58.200 0.012 0.000 1.023 35 S CB 0.969 64.180 63.200 0.018 0.000 0.876 35 S HN 0.809 nan 8.310 nan 0.000 0.540 36 S N 1.795 117.506 115.700 0.019 0.000 2.368 36 S HA -0.065 4.407 4.470 0.002 0.000 0.225 36 S C 2.311 176.928 174.600 0.028 0.000 1.030 36 S CA 1.117 59.332 58.200 0.025 0.000 0.999 36 S CB -1.182 62.033 63.200 0.025 0.000 0.844 36 S HN 0.918 nan 8.310 nan 0.000 0.459 37 A N 1.412 124.248 122.820 0.026 0.000 1.873 37 A HA -0.141 4.180 4.320 0.002 0.000 0.218 37 A C 2.148 179.743 177.584 0.019 0.000 1.193 37 A CA 1.588 53.641 52.037 0.027 0.000 0.629 37 A CB -0.945 18.072 19.000 0.028 0.000 0.826 37 A HN 0.503 nan 8.150 nan 0.000 0.447 38 L N -1.149 120.078 121.223 0.007 0.000 2.056 38 L HA -0.148 4.193 4.340 0.002 0.000 0.207 38 L C 2.999 179.868 176.870 -0.001 0.000 1.078 38 L CA 1.267 56.103 54.840 -0.007 0.000 0.749 38 L CB -0.541 41.498 42.059 -0.033 0.000 0.901 38 L HN 0.478 nan 8.230 nan 0.000 0.433 39 A N 0.134 122.957 122.820 0.005 0.000 1.865 39 A HA -0.263 4.059 4.320 0.002 0.000 0.217 39 A C 2.171 179.765 177.584 0.017 0.000 1.191 39 A CA 1.769 53.812 52.037 0.010 0.000 0.623 39 A CB -0.891 18.120 19.000 0.018 0.000 0.826 39 A HN 0.432 nan 8.150 nan 0.000 0.444 40 L N -0.495 120.744 121.223 0.028 0.000 2.042 40 L HA -0.206 4.135 4.340 0.002 0.000 0.210 40 L C 2.998 179.882 176.870 0.025 0.000 1.076 40 L CA 1.720 56.579 54.840 0.032 0.000 0.749 40 L CB -0.313 41.772 42.059 0.043 0.000 0.893 40 L HN 0.549 nan 8.230 nan 0.000 0.432 41 S N -0.261 115.454 115.700 0.025 0.000 2.368 41 S HA -0.186 4.286 4.470 0.002 0.000 0.225 41 S C 1.855 176.472 174.600 0.028 0.000 1.030 41 S CA 1.606 59.825 58.200 0.031 0.000 0.999 41 S CB -0.217 62.997 63.200 0.024 0.000 0.844 41 S HN 0.447 nan 8.310 nan 0.000 0.459 42 N N 1.757 120.465 118.700 0.014 0.000 2.106 42 N HA 0.057 4.798 4.740 0.002 0.000 0.188 42 N C 2.010 177.527 175.510 0.011 0.000 1.029 42 N CA 1.353 54.408 53.050 0.008 0.000 0.848 42 N CB -1.005 37.480 38.487 -0.003 0.000 1.007 42 N HN 0.523 nan 8.380 nan 0.000 0.423 43 A N 1.318 124.143 122.820 0.008 0.000 1.908 43 A HA -0.118 4.203 4.320 0.002 0.000 0.218 43 A C 2.360 179.950 177.584 0.009 0.000 1.181 43 A CA 1.080 53.118 52.037 0.001 0.000 0.627 43 A CB -0.764 18.231 19.000 -0.008 0.000 0.818 43 A HN 0.226 nan 8.150 nan 0.000 0.445 44 I N -0.570 120.014 120.570 0.024 0.000 2.179 44 I HA -0.242 3.929 4.170 0.002 0.000 0.242 44 I C 2.944 179.120 176.117 0.099 0.000 1.088 44 I CA 1.938 63.273 61.300 0.058 0.000 1.357 44 I CB -0.401 37.644 38.000 0.074 0.000 1.051 44 I HN 0.547 nan 8.210 nan 0.000 0.409 45 T N -0.072 114.528 114.554 0.076 0.000 2.708 45 T HA -0.190 4.162 4.350 0.002 0.000 0.266 45 T C 1.877 176.597 174.700 0.034 0.000 1.037 45 T CA 1.738 63.880 62.100 0.071 0.000 1.146 45 T CB -0.360 68.539 68.868 0.053 0.000 0.865 45 T HN 0.237 nan 8.240 nan 0.000 0.435 46 N N 1.212 119.919 118.700 0.012 0.000 2.094 46 N HA -0.085 4.656 4.740 0.002 0.000 0.191 46 N C 1.896 177.388 175.510 -0.030 0.000 1.023 46 N CA 1.532 54.575 53.050 -0.013 0.000 0.857 46 N CB -0.566 37.912 38.487 -0.015 0.000 1.013 46 N HN 0.414 nan 8.380 nan 0.000 0.426 47 L N 1.037 122.254 121.223 -0.009 0.000 2.027 47 L HA -0.025 4.317 4.340 0.002 0.000 0.206 47 L C 2.228 179.048 176.870 -0.084 0.000 1.074 47 L CA 1.634 56.465 54.840 -0.015 0.000 0.745 47 L CB -0.742 41.336 42.059 0.032 0.000 0.898 47 L HN 0.094 nan 8.230 nan 0.000 0.433 48 A N -0.124 122.672 122.820 -0.041 0.000 1.865 48 A HA -0.191 4.130 4.320 0.002 0.000 0.217 48 A C 2.493 179.809 177.584 -0.446 0.000 1.191 48 A CA 2.245 54.082 52.037 -0.332 0.000 0.623 48 A CB -1.451 17.602 19.000 0.090 0.000 0.826 48 A HN 0.616 nan 8.150 nan 0.000 0.444 49 A N -0.131 122.599 122.820 -0.150 0.000 1.881 49 A HA -0.276 4.045 4.320 0.002 0.000 0.219 49 A C 2.584 180.069 177.584 -0.164 0.000 1.215 49 A CA 3.213 55.187 52.037 -0.105 0.000 0.648 49 A CB -1.376 17.588 19.000 -0.060 0.000 0.832 49 A HN 1.087 nan 8.150 nan 0.000 0.455 50 S N -0.583 115.016 115.700 -0.168 0.000 2.370 50 S HA -0.157 4.315 4.470 0.002 0.000 0.226 50 S C 1.876 176.350 174.600 -0.210 0.000 1.033 50 S CA 1.754 59.862 58.200 -0.153 0.000 1.011 50 S CB -0.471 62.663 63.200 -0.109 0.000 0.852 50 S HN 0.391 nan 8.310 nan 0.000 0.457 51 I N 0.283 120.617 120.570 -0.393 0.000 2.333 51 I HA 0.053 4.224 4.170 0.002 0.000 0.246 51 I C 1.496 177.393 176.117 -0.366 0.000 1.106 51 I CA 1.047 62.066 61.300 -0.469 0.000 1.411 51 I CB -1.404 36.180 38.000 -0.694 0.000 1.082 51 I HN 0.319 nan 8.210 nan 0.000 0.420 52 F N 0.846 120.686 119.950 -0.184 0.000 2.765 52 F HA 0.325 4.853 4.527 0.002 0.000 0.302 52 F C 2.313 178.052 175.800 -0.101 0.000 1.111 52 F CA -0.182 57.715 58.000 -0.172 0.000 1.359 52 F CB -1.629 37.250 39.000 -0.203 0.000 1.097 52 F HN -0.047 nan 8.300 nan 0.000 0.577 53 G N 1.088 109.890 108.800 0.004 0.000 2.402 53 G HA2 -0.224 3.737 3.960 0.002 0.000 0.216 53 G HA3 -0.224 3.737 3.960 0.002 0.000 0.216 53 G C 1.541 176.436 174.900 -0.009 0.000 1.162 53 G CA 0.948 46.039 45.100 -0.015 0.000 0.777 53 G HN 0.514 nan 8.290 nan 0.000 0.539 54 E N -0.613 119.574 120.200 -0.022 0.000 2.170 54 E HA 0.025 4.377 4.350 0.002 0.000 0.191 54 E C 1.428 178.018 176.600 -0.016 0.000 0.981 54 E CA 0.078 56.465 56.400 -0.022 0.000 0.830 54 E CB -0.160 29.523 29.700 -0.029 0.000 0.775 54 E HN 0.192 nan 8.360 nan 0.000 0.470 55 Q N 1.585 121.391 119.800 0.009 0.000 2.736 55 Q HA 0.012 4.353 4.340 0.002 0.000 0.234 55 Q C 0.006 175.983 176.000 -0.038 0.000 1.354 55 Q CA 0.522 56.323 55.803 -0.004 0.000 0.891 55 Q CB 0.172 28.936 28.738 0.043 0.000 1.665 55 Q HN 0.201 nan 8.270 nan 0.000 0.563 56 T N 0.926 115.431 114.554 -0.081 0.000 3.054 56 T HA 0.209 4.560 4.350 0.002 0.000 0.255 56 T C -0.026 174.530 174.700 -0.240 0.000 1.035 56 T CA 0.201 62.237 62.100 -0.106 0.000 0.941 56 T CB 0.335 69.165 68.868 -0.064 0.000 1.026 56 T HN 0.239 nan 8.240 nan 0.000 0.533 57 K N 0.842 121.061 120.400 -0.302 0.000 2.340 57 K HA 0.480 4.802 4.320 0.002 0.000 0.244 57 K C -1.280 175.176 176.600 -0.240 0.000 0.973 57 K CA -1.002 54.967 56.287 -0.531 0.000 0.828 57 K CB 1.998 34.076 32.500 -0.704 0.000 1.226 57 K HN -0.067 nan 8.250 nan 0.000 0.437 58 L N 3.798 124.961 121.223 -0.100 0.000 2.395 58 L HA 0.081 4.423 4.340 0.002 0.000 0.268 58 L C -0.793 176.061 176.870 -0.027 0.000 1.223 58 L CA 0.814 55.589 54.840 -0.108 0.000 1.093 58 L CB -0.942 40.962 42.059 -0.258 0.000 1.349 58 L HN 0.601 nan 8.230 nan 0.000 0.427 59 Q N 2.806 122.623 119.800 0.028 0.000 2.687 59 Q HA 0.631 4.972 4.340 0.002 0.000 0.295 59 Q C -2.936 173.139 176.000 0.125 0.000 0.920 59 Q CA -2.125 53.756 55.803 0.130 0.000 0.766 59 Q CB 0.985 29.772 28.738 0.081 0.000 1.467 59 Q HN 0.053 nan 8.270 nan 0.000 0.415 60 P HA -0.025 nan 4.420 nan 0.000 0.268 60 P C -0.671 176.665 177.300 0.060 0.000 1.205 60 P CA -0.003 63.157 63.100 0.101 0.000 0.771 60 P CB 0.375 32.128 31.700 0.088 0.000 0.858 61 M N 5.398 125.027 119.600 0.049 0.000 2.303 61 M HA 0.104 4.586 4.480 0.002 0.000 0.350 61 M C -1.952 174.375 176.300 0.045 0.000 1.518 61 M CA -1.497 53.825 55.300 0.037 0.000 1.070 61 M CB -0.129 32.493 32.600 0.037 0.000 1.910 61 M HN 0.163 nan 8.290 nan 0.000 0.458 62 P HA -0.162 nan 4.420 nan 0.000 0.253 62 P C 0.267 177.593 177.300 0.043 0.000 1.159 62 P CA 0.288 63.408 63.100 0.034 0.000 0.779 62 P CB 0.063 31.778 31.700 0.024 0.000 0.745 63 Q N 5.102 124.928 119.800 0.044 0.000 2.224 63 Q HA -0.301 4.041 4.340 0.002 0.000 0.213 63 Q C 1.083 177.112 176.000 0.048 0.000 0.998 63 Q CA 2.627 58.459 55.803 0.048 0.000 0.895 63 Q CB -1.108 27.654 28.738 0.040 0.000 0.926 63 Q HN 0.617 nan 8.270 nan 0.000 0.417 64 D N 0.857 121.281 120.400 0.040 0.000 2.077 64 D HA -0.233 4.409 4.640 0.002 0.000 0.193 64 D C 2.222 178.549 176.300 0.045 0.000 0.989 64 D CA 2.416 56.438 54.000 0.036 0.000 0.831 64 D CB -0.711 40.106 40.800 0.028 0.000 0.979 64 D HN 0.425 nan 8.370 nan 0.000 0.449 65 R N 0.931 121.460 120.500 0.047 0.000 2.133 65 R HA -0.240 4.101 4.340 0.002 0.000 0.247 65 R C 2.364 178.737 176.300 0.121 0.000 1.151 65 R CA 2.358 58.495 56.100 0.062 0.000 0.971 65 R CB -2.055 28.270 30.300 0.043 0.000 0.866 65 R HN 0.614 nan 8.270 nan 0.000 0.447 66 Q N -0.961 118.912 119.800 0.122 0.000 2.084 66 Q HA -0.050 4.291 4.340 0.002 0.000 0.202 66 Q C 2.469 178.570 176.000 0.168 0.000 0.978 66 Q CA 1.741 57.652 55.803 0.181 0.000 0.844 66 Q CB -0.293 28.522 28.738 0.129 0.000 0.898 66 Q HN 0.682 nan 8.270 nan 0.000 0.426 67 A N 0.520 123.392 122.820 0.086 0.000 1.929 67 A HA -0.147 4.174 4.320 0.002 0.000 0.216 67 A C 2.037 179.609 177.584 -0.021 0.000 1.176 67 A CA 1.071 53.126 52.037 0.030 0.000 0.628 67 A CB -0.463 18.548 19.000 0.018 0.000 0.816 67 A HN 0.295 nan 8.150 nan 0.000 0.444 68 R N -1.101 119.403 120.500 0.006 0.000 2.088 68 R HA -0.199 4.142 4.340 0.002 0.000 0.232 68 R C 2.198 178.461 176.300 -0.061 0.000 1.136 68 R CA 1.857 57.929 56.100 -0.047 0.000 0.926 68 R CB -0.548 29.755 30.300 0.005 0.000 0.837 68 R HN 0.842 nan 8.270 nan 0.000 0.429 69 W N 1.812 123.040 121.300 -0.120 0.000 2.304 69 W HA -0.358 4.304 4.660 0.003 0.000 0.315 69 W C 2.120 178.569 176.519 -0.116 0.000 1.233 69 W CA 2.590 59.879 57.345 -0.094 0.000 1.261 69 W CB -0.193 29.281 29.460 0.024 0.000 1.150 69 W HN 0.157 nan 8.180 nan 0.000 0.494 70 K N 0.613 120.891 120.400 -0.204 0.000 2.002 70 K HA -0.204 4.118 4.320 0.002 0.000 0.209 70 K C 2.165 178.502 176.600 -0.439 0.000 1.048 70 K CA 3.177 59.269 56.287 -0.326 0.000 0.930 70 K CB -1.569 30.864 32.500 -0.113 0.000 0.714 70 K HN 0.366 nan 8.250 nan 0.000 0.438 71 K N 1.557 121.687 120.400 -0.451 0.000 2.057 71 K HA -0.084 4.237 4.320 0.002 0.000 0.206 71 K C 2.151 177.994 176.600 -1.263 0.000 1.050 71 K CA 1.608 57.469 56.287 -0.709 0.000 0.935 71 K CB -0.484 31.649 32.500 -0.612 0.000 0.715 71 K HN 0.689 nan 8.250 nan 0.000 0.439 72 E N -0.002 119.584 120.200 -1.023 0.000 2.072 72 E HA -0.054 4.297 4.350 0.002 0.000 0.191 72 E C 2.055 178.283 176.600 -0.620 0.000 0.985 72 E CA 0.945 56.797 56.400 -0.913 0.000 0.801 72 E CB -0.071 29.327 29.700 -0.503 0.000 0.750 72 E HN 0.410 nan 8.360 nan 0.000 0.452 73 I N 1.822 121.984 120.570 -0.680 0.000 2.315 73 I HA -0.213 3.958 4.170 0.002 0.000 0.248 73 I C 2.189 178.019 176.117 -0.478 0.000 1.117 73 I CA 1.202 62.109 61.300 -0.653 0.000 1.404 73 I CB -0.786 36.592 38.000 -1.036 0.000 1.071 73 I HN 0.065 nan 8.210 nan 0.000 0.419 74 D N 0.248 120.372 120.400 -0.461 0.000 2.149 74 D HA -0.243 4.399 4.640 0.002 0.000 0.198 74 D C 2.086 178.368 176.300 -0.029 0.000 0.990 74 D CA 1.454 55.300 54.000 -0.255 0.000 0.839 74 D CB -0.026 40.624 40.800 -0.249 0.000 0.948 74 D HN 0.223 nan 8.370 nan 0.000 0.460 75 W N 0.533 121.748 121.300 -0.141 0.000 2.407 75 W HA 0.063 4.724 4.660 0.001 0.000 0.305 75 W C 2.401 178.899 176.519 -0.036 0.000 1.196 75 W CA 0.134 57.436 57.345 -0.073 0.000 1.311 75 W CB -1.301 27.990 29.460 -0.280 0.000 1.135 75 W HN 0.074 nan 8.180 nan 0.000 0.514 76 L N -0.236 121.018 121.223 0.052 0.000 2.191 76 L HA -0.196 4.145 4.340 0.002 0.000 0.212 76 L C 2.218 179.085 176.870 -0.005 0.000 1.103 76 L CA 0.586 55.431 54.840 0.008 0.000 0.769 76 L CB -0.861 41.145 42.059 -0.089 0.000 0.908 76 L HN -0.090 nan 8.230 nan 0.000 0.438 77 L N -1.019 120.153 121.223 -0.086 0.000 2.395 77 L HA -0.032 4.309 4.340 0.002 0.000 0.218 77 L C 2.520 179.373 176.870 -0.028 0.000 1.130 77 L CA 1.207 55.971 54.840 -0.126 0.000 0.826 77 L CB -0.617 41.291 42.059 -0.251 0.000 0.941 77 L HN 0.081 nan 8.230 nan 0.000 0.451 78 S N -0.951 114.786 115.700 0.060 0.000 2.419 78 S HA -0.122 4.350 4.470 0.002 0.000 0.233 78 S C 2.072 176.703 174.600 0.051 0.000 1.016 78 S CA 1.050 59.289 58.200 0.066 0.000 0.974 78 S CB -0.239 63.069 63.200 0.180 0.000 0.786 78 S HN 0.290 nan 8.310 nan 0.000 0.492 79 V N 2.485 122.464 119.914 0.108 0.000 2.546 79 V HA -0.219 3.902 4.120 0.002 0.000 0.254 79 V C 2.783 178.906 176.094 0.049 0.000 1.076 79 V CA 2.026 64.394 62.300 0.113 0.000 1.087 79 V CB -1.914 29.966 31.823 0.096 0.000 0.674 79 V HN 0.781 nan 8.190 nan 0.000 0.470 80 T N -2.760 111.790 114.554 -0.006 0.000 3.023 80 T HA -0.131 4.221 4.350 0.002 0.000 0.266 80 T C 1.425 176.076 174.700 -0.082 0.000 1.093 80 T CA 1.066 63.151 62.100 -0.024 0.000 1.129 80 T CB -0.379 68.479 68.868 -0.017 0.000 0.899 80 T HN 0.428 nan 8.240 nan 0.000 0.491 81 D N 1.371 121.654 120.400 -0.195 0.000 2.309 81 D HA -0.086 4.555 4.640 0.002 0.000 0.212 81 D C 1.333 177.378 176.300 -0.426 0.000 0.968 81 D CA 0.980 54.774 54.000 -0.342 0.000 0.882 81 D CB -0.214 40.284 40.800 -0.504 0.000 0.918 81 D HN 0.620 nan 8.370 nan 0.000 0.503 82 H N -0.788 118.276 119.070 -0.010 0.000 2.594 82 H HA 0.287 4.844 4.556 0.002 0.000 0.279 82 H C 0.418 175.733 175.328 -0.021 0.000 1.042 82 H CA -0.205 55.829 56.048 -0.023 0.000 1.177 82 H CB 0.981 30.720 29.762 -0.039 0.000 1.524 82 H HN 0.110 nan 8.280 nan 0.000 0.537 83 I N 2.969 123.572 120.570 0.055 0.000 2.297 83 I HA 0.107 4.278 4.170 0.002 0.000 0.291 83 I C 0.392 176.529 176.117 0.032 0.000 1.033 83 I CA -0.553 60.771 61.300 0.040 0.000 1.253 83 I CB 0.962 38.981 38.000 0.032 0.000 1.396 83 I HN -0.140 nan 8.210 nan 0.000 0.476 84 V N 2.178 122.113 119.914 0.034 0.000 3.113 84 V HA 0.615 4.736 4.120 0.002 0.000 0.316 84 V C -0.467 175.667 176.094 0.067 0.000 1.125 84 V CA -0.833 61.495 62.300 0.048 0.000 1.026 84 V CB 1.964 33.815 31.823 0.048 0.000 1.080 84 V HN 0.600 nan 8.190 nan 0.000 0.444 85 E N 0.975 121.230 120.200 0.092 0.000 2.179 85 E HA 0.493 4.845 4.350 0.002 0.000 0.275 85 E C -1.744 174.987 176.600 0.218 0.000 0.945 85 E CA -0.495 55.977 56.400 0.121 0.000 0.792 85 E CB 2.031 31.781 29.700 0.083 0.000 1.125 85 E HN 0.618 nan 8.360 nan 0.000 0.397 86 F N 4.800 124.758 119.950 0.012 0.000 2.307 86 F HA 0.280 4.810 4.527 0.004 0.000 0.369 86 F C -0.795 175.011 175.800 0.009 0.000 1.076 86 F CA -1.153 56.854 58.000 0.011 0.000 1.149 86 F CB 0.448 39.454 39.000 0.010 0.000 1.410 86 F HN 0.163 nan 8.300 nan 0.000 0.481 87 V N 4.177 124.038 119.914 -0.088 0.000 2.628 87 V HA 0.733 4.854 4.120 0.002 0.000 0.306 87 V C -2.580 173.400 176.094 -0.190 0.000 1.045 87 V CA -2.660 59.569 62.300 -0.119 0.000 0.905 87 V CB 1.452 33.257 31.823 -0.030 0.000 0.997 87 V HN 0.435 nan 8.190 nan 0.000 0.436 88 P HA 0.237 nan 4.420 nan 0.000 0.265 88 P C -0.185 177.060 177.300 -0.092 0.000 1.187 88 P CA 0.663 63.678 63.100 -0.142 0.000 0.766 88 P CB 1.242 32.882 31.700 -0.100 0.000 0.820 89 S N 1.283 116.934 115.700 -0.081 0.000 2.843 89 S HA 0.477 4.949 4.470 0.002 0.000 0.301 89 S C -1.621 172.957 174.600 -0.038 0.000 1.206 89 S CA -0.501 57.670 58.200 -0.048 0.000 0.875 89 S CB 1.252 64.430 63.200 -0.036 0.000 1.248 89 S HN 0.501 nan 8.310 nan 0.000 0.555 90 Q N 0.003 119.788 119.800 -0.024 0.000 2.462 90 Q HA 0.569 4.911 4.340 0.002 0.000 0.285 90 Q C -1.996 173.998 176.000 -0.010 0.000 1.035 90 Q CA -0.799 54.994 55.803 -0.017 0.000 0.799 90 Q CB 2.474 31.203 28.738 -0.015 0.000 1.452 90 Q HN 0.674 nan 8.270 nan 0.000 0.404 91 Q N -0.915 118.881 119.800 -0.007 0.000 2.391 91 Q HA 0.702 5.044 4.340 0.002 0.000 0.279 91 Q C -1.487 174.512 176.000 -0.002 0.000 1.028 91 Q CA -0.926 54.876 55.803 -0.002 0.000 0.836 91 Q CB 2.004 30.743 28.738 0.001 0.000 1.414 91 Q HN 0.412 nan 8.270 nan 0.000 0.397 92 T N 1.271 115.825 114.554 -0.000 0.000 2.807 92 T HA 0.553 4.905 4.350 0.002 0.000 0.279 92 T C -0.008 174.693 174.700 0.001 0.000 0.993 92 T CA -0.588 61.511 62.100 -0.000 0.000 0.970 92 T CB 1.407 70.275 68.868 -0.000 0.000 0.950 92 T HN 0.738 nan 8.240 nan 0.000 0.441 93 S N 2.107 117.808 115.700 0.001 0.000 2.634 93 S HA 0.262 4.733 4.470 0.002 0.000 0.261 93 S C 1.140 175.741 174.600 0.002 0.000 1.271 93 S CA -0.732 57.469 58.200 0.002 0.000 0.985 93 S CB 0.568 63.769 63.200 0.002 0.000 0.968 93 S HN 0.672 nan 8.310 nan 0.000 0.568 94 K N 0.002 120.403 120.400 0.003 0.000 2.585 94 K HA -0.067 4.254 4.320 0.002 0.000 0.194 94 K C -0.219 176.382 176.600 0.002 0.000 1.037 94 K CA 0.946 57.234 56.287 0.002 0.000 0.964 94 K CB -0.355 32.147 32.500 0.003 0.000 0.787 94 K HN 0.638 nan 8.250 nan 0.000 0.488 95 D N -1.384 119.017 120.400 0.002 0.000 2.503 95 D HA 0.088 4.729 4.640 0.002 0.000 0.218 95 D C 0.831 177.131 176.300 0.001 0.000 1.183 95 D CA 0.476 54.477 54.000 0.001 0.000 0.827 95 D CB 1.166 41.967 40.800 0.001 0.000 1.034 95 D HN 0.283 nan 8.370 nan 0.000 0.510 96 G N 1.222 110.023 108.800 0.001 0.000 2.176 96 G HA2 -0.285 3.676 3.960 0.002 0.000 0.253 96 G HA3 -0.285 3.676 3.960 0.002 0.000 0.253 96 G C 0.397 175.297 174.900 -0.000 0.000 0.979 96 G CA 0.065 45.165 45.100 0.000 0.000 0.641 96 G HN 0.269 nan 8.290 nan 0.000 0.530 97 V N 0.973 120.887 119.914 -0.000 0.000 2.508 97 V HA 0.404 4.526 4.120 0.002 0.000 0.281 97 V C 1.245 177.338 176.094 -0.002 0.000 1.041 97 V CA -0.083 62.216 62.300 -0.001 0.000 1.016 97 V CB 1.225 33.048 31.823 -0.000 0.000 0.984 97 V HN 0.670 nan 8.190 nan 0.000 0.478 98 C N 6.110 125.409 119.300 -0.003 0.000 2.265 98 C HA 0.635 5.097 4.460 0.002 0.000 0.332 98 C C 0.593 175.580 174.990 -0.005 0.000 1.248 98 C CA -0.182 58.834 59.018 -0.004 0.000 1.727 98 C CB -0.652 27.085 27.740 -0.005 0.000 2.348 98 C HN 0.971 nan 8.230 nan 0.000 0.519 99 T N 5.597 120.148 114.554 -0.006 0.000 2.797 99 T HA 0.339 4.690 4.350 0.002 0.000 0.279 99 T C -0.546 174.147 174.700 -0.012 0.000 0.991 99 T CA -0.255 61.840 62.100 -0.007 0.000 0.979 99 T CB 1.258 70.123 68.868 -0.004 0.000 0.943 99 T HN 0.720 nan 8.240 nan 0.000 0.444 100 E N 2.834 123.024 120.200 -0.016 0.000 2.130 100 E HA 0.461 4.813 4.350 0.002 0.000 0.284 100 E C 0.059 176.639 176.600 -0.032 0.000 1.018 100 E CA -0.375 56.010 56.400 -0.026 0.000 0.817 100 E CB 0.658 30.341 29.700 -0.028 0.000 1.078 100 E HN 0.577 nan 8.360 nan 0.000 0.396 101 I N -1.017 119.529 120.570 -0.040 0.000 3.264 101 I HA 0.651 4.822 4.170 0.002 0.000 0.309 101 I C -0.815 175.246 176.117 -0.094 0.000 1.099 101 I CA -1.457 59.816 61.300 -0.045 0.000 0.989 101 I CB 1.560 39.549 38.000 -0.018 0.000 1.250 101 I HN 0.294 nan 8.210 nan 0.000 0.478 102 M N 2.495 122.026 119.600 -0.115 0.000 2.311 102 M HA 0.606 5.087 4.480 0.002 0.000 0.325 102 M C -1.319 174.912 176.300 -0.115 0.000 1.061 102 M CA -0.604 54.528 55.300 -0.280 0.000 0.957 102 M CB 1.745 34.021 32.600 -0.540 0.000 1.646 102 M HN 0.471 nan 8.290 nan 0.000 0.434 103 V N 2.708 122.561 119.914 -0.101 0.000 2.667 103 V HA 0.728 4.849 4.120 0.002 0.000 0.308 103 V C -0.275 175.939 176.094 0.200 0.000 1.048 103 V CA -0.661 61.676 62.300 0.062 0.000 0.928 103 V CB 2.354 34.191 31.823 0.023 0.000 1.004 103 V HN 0.903 nan 8.190 nan 0.000 0.444 104 T N 2.765 117.459 114.554 0.234 0.000 2.829 104 T HA 0.808 5.160 4.350 0.002 0.000 0.282 104 T C -0.539 174.231 174.700 0.116 0.000 0.990 104 T CA -0.839 61.391 62.100 0.216 0.000 1.028 104 T CB 1.181 70.142 68.868 0.154 0.000 0.951 104 T HN 0.868 nan 8.240 nan 0.000 0.460 105 R N 1.728 122.287 120.500 0.098 0.000 2.698 105 R HA 0.493 4.835 4.340 0.002 0.000 0.275 105 R C -0.737 175.594 176.300 0.052 0.000 1.001 105 R CA -1.102 55.035 56.100 0.061 0.000 0.896 105 R CB 1.420 31.750 30.300 0.050 0.000 1.218 105 R HN 0.679 nan 8.270 nan 0.000 0.462 106 Q N 2.214 122.034 119.800 0.033 0.000 2.333 106 Q HA -0.029 4.313 4.340 0.002 0.000 0.299 106 Q C -0.317 175.701 176.000 0.030 0.000 1.067 106 Q CA 0.144 55.960 55.803 0.023 0.000 0.943 106 Q CB 0.758 29.501 28.738 0.008 0.000 1.233 106 Q HN 0.492 nan 8.270 nan 0.000 0.401 107 R N 2.580 123.099 120.500 0.031 0.000 2.585 107 R HA -0.055 4.287 4.340 0.002 0.000 0.275 107 R C 1.167 177.485 176.300 0.030 0.000 1.018 107 R CA 0.718 56.838 56.100 0.034 0.000 1.072 107 R CB 0.179 30.499 30.300 0.034 0.000 0.953 107 R HN 0.942 nan 8.270 nan 0.000 0.419 108 G N 3.534 112.353 108.800 0.031 0.000 2.681 108 G HA2 -0.424 3.538 3.960 0.002 0.000 0.220 108 G HA3 -0.424 3.538 3.960 0.002 0.000 0.220 108 G C 0.909 175.826 174.900 0.027 0.000 1.210 108 G CA 1.252 46.369 45.100 0.027 0.000 0.783 108 G HN 0.938 nan 8.290 nan 0.000 0.609 109 D N 0.639 121.056 120.400 0.029 0.000 2.311 109 D HA -0.082 4.559 4.640 0.002 0.000 0.212 109 D C 2.261 178.581 176.300 0.034 0.000 0.972 109 D CA 0.787 54.806 54.000 0.031 0.000 0.887 109 D CB -0.349 40.470 40.800 0.032 0.000 0.915 109 D HN 0.472 nan 8.370 nan 0.000 0.497 110 L N -0.481 120.761 121.223 0.032 0.000 2.425 110 L HA 0.130 4.472 4.340 0.002 0.000 0.215 110 L C 2.475 179.362 176.870 0.029 0.000 1.065 110 L CA -0.186 54.674 54.840 0.033 0.000 0.842 110 L CB -0.097 41.978 42.059 0.026 0.000 1.033 110 L HN 0.009 nan 8.230 nan 0.000 0.474 111 L N 0.191 121.428 121.223 0.024 0.000 2.127 111 L HA -0.189 4.153 4.340 0.002 0.000 0.211 111 L C 2.228 179.113 176.870 0.024 0.000 1.089 111 L CA 1.824 56.676 54.840 0.021 0.000 0.757 111 L CB -0.063 42.008 42.059 0.020 0.000 0.899 111 L HN 0.366 nan 8.230 nan 0.000 0.434 112 M N -1.425 118.192 119.600 0.027 0.000 2.615 112 M HA 0.023 4.505 4.480 0.002 0.000 0.262 112 M C 1.736 178.057 176.300 0.035 0.000 1.198 112 M CA 0.588 55.905 55.300 0.028 0.000 1.165 112 M CB -0.814 31.800 32.600 0.024 0.000 1.310 112 M HN 0.254 nan 8.290 nan 0.000 0.494 113 N N 0.744 119.469 118.700 0.042 0.000 2.336 113 N HA 0.047 4.788 4.740 0.002 0.000 0.177 113 N C 1.725 177.282 175.510 0.079 0.000 1.018 113 N CA 0.880 53.962 53.050 0.053 0.000 0.878 113 N CB 0.455 38.974 38.487 0.054 0.000 0.997 113 N HN 0.207 nan 8.380 nan 0.000 0.433 114 I N 2.069 122.687 120.570 0.081 0.000 2.226 114 I HA -0.137 4.034 4.170 0.002 0.000 0.245 114 I C -0.654 175.525 176.117 0.104 0.000 1.100 114 I CA 1.371 62.736 61.300 0.107 0.000 1.374 114 I CB -2.390 35.647 38.000 0.062 0.000 1.057 114 I HN 0.047 nan 8.210 nan 0.000 0.413 115 P HA 0.015 nan 4.420 nan 0.000 0.220 115 P C 1.688 179.025 177.300 0.062 0.000 1.152 115 P CA 1.473 64.610 63.100 0.061 0.000 0.812 115 P CB 0.021 31.745 31.700 0.040 0.000 0.792 116 A N 0.500 123.351 122.820 0.052 0.000 1.873 116 A HA -0.206 4.115 4.320 0.002 0.000 0.218 116 A C 2.298 179.901 177.584 0.032 0.000 1.193 116 A CA 1.958 54.017 52.037 0.037 0.000 0.629 116 A CB -1.719 17.299 19.000 0.030 0.000 0.826 116 A HN 0.134 nan 8.150 nan 0.000 0.447 117 L N -1.633 119.617 121.223 0.044 0.000 2.005 117 L HA -0.146 4.196 4.340 0.002 0.000 0.207 117 L C 2.812 179.700 176.870 0.031 0.000 1.072 117 L CA 1.410 56.238 54.840 -0.021 0.000 0.744 117 L CB -0.579 41.445 42.059 -0.059 0.000 0.895 117 L HN 0.322 nan 8.230 nan 0.000 0.433 118 R N 0.185 120.803 120.500 0.195 0.000 2.133 118 R HA -0.233 4.108 4.340 0.002 0.000 0.247 118 R C 2.385 178.753 176.300 0.114 0.000 1.151 118 R CA 1.526 57.751 56.100 0.208 0.000 0.971 118 R CB -0.272 30.120 30.300 0.153 0.000 0.866 118 R HN 0.300 nan 8.270 nan 0.000 0.447 119 K N 0.837 121.281 120.400 0.072 0.000 2.057 119 K HA -0.086 4.236 4.320 0.002 0.000 0.206 119 K C 2.129 178.750 176.600 0.035 0.000 1.050 119 K CA 0.924 57.240 56.287 0.050 0.000 0.935 119 K CB -0.070 32.452 32.500 0.036 0.000 0.715 119 K HN 0.189 nan 8.250 nan 0.000 0.439 120 L N 1.130 122.359 121.223 0.010 0.000 2.131 120 L HA -0.215 4.127 4.340 0.002 0.000 0.210 120 L C 2.408 179.278 176.870 -0.000 0.000 1.092 120 L CA 1.212 56.043 54.840 -0.014 0.000 0.759 120 L CB -0.518 41.509 42.059 -0.054 0.000 0.903 120 L HN 0.318 nan 8.230 nan 0.000 0.435 121 D N 0.409 120.829 120.400 0.033 0.000 2.077 121 D HA -0.174 4.467 4.640 0.002 0.000 0.196 121 D C 2.131 178.512 176.300 0.134 0.000 0.986 121 D CA 1.617 55.692 54.000 0.125 0.000 0.829 121 D CB 0.208 41.158 40.800 0.250 0.000 0.983 121 D HN 0.210 nan 8.370 nan 0.000 0.453 122 A N 0.688 123.582 122.820 0.124 0.000 1.978 122 A HA -0.163 4.159 4.320 0.002 0.000 0.220 122 A C 2.488 180.112 177.584 0.066 0.000 1.170 122 A CA 1.588 53.687 52.037 0.103 0.000 0.636 122 A CB -0.626 18.424 19.000 0.084 0.000 0.810 122 A HN 0.347 nan 8.150 nan 0.000 0.448 123 M N -0.962 118.665 119.600 0.046 0.000 2.229 123 M HA -0.075 4.406 4.480 0.002 0.000 0.264 123 M C 2.005 178.315 176.300 0.017 0.000 1.063 123 M CA 1.183 56.500 55.300 0.028 0.000 1.114 123 M CB -0.425 32.184 32.600 0.015 0.000 1.387 123 M HN 0.423 nan 8.290 nan 0.000 0.420 124 L N -0.564 120.660 121.223 0.002 0.000 2.068 124 L HA -0.157 4.184 4.340 0.002 0.000 0.204 124 L C 2.278 179.133 176.870 -0.024 0.000 1.076 124 L CA 0.804 55.623 54.840 -0.036 0.000 0.753 124 L CB -0.482 41.515 42.059 -0.104 0.000 0.910 124 L HN 0.166 nan 8.230 nan 0.000 0.439 125 I N 0.456 121.028 120.570 0.004 0.000 2.208 125 I HA -0.321 3.850 4.170 0.002 0.000 0.245 125 I C 1.910 178.054 176.117 0.045 0.000 1.097 125 I CA 1.676 62.993 61.300 0.028 0.000 1.363 125 I CB -0.438 37.619 38.000 0.095 0.000 1.051 125 I HN 0.204 nan 8.210 nan 0.000 0.413 126 D N -0.482 119.945 120.400 0.045 0.000 2.123 126 D HA -0.184 4.457 4.640 0.002 0.000 0.196 126 D C 2.201 178.518 176.300 0.029 0.000 0.992 126 D CA 1.703 55.725 54.000 0.036 0.000 0.833 126 D CB -0.118 40.703 40.800 0.034 0.000 0.954 126 D HN 0.255 nan 8.370 nan 0.000 0.455 127 T N 0.106 114.685 114.554 0.042 0.000 2.746 127 T HA -0.084 4.268 4.350 0.002 0.000 0.267 127 T C 1.962 176.755 174.700 0.155 0.000 1.039 127 T CA 0.632 62.773 62.100 0.069 0.000 1.142 127 T CB -0.198 68.722 68.868 0.087 0.000 0.866 127 T HN 0.115 nan 8.240 nan 0.000 0.444 128 L N 0.728 122.049 121.223 0.163 0.000 2.056 128 L HA -0.083 4.258 4.340 0.002 0.000 0.207 128 L C 2.527 179.535 176.870 0.230 0.000 1.078 128 L CA 1.098 56.094 54.840 0.260 0.000 0.749 128 L CB -0.524 41.602 42.059 0.112 0.000 0.901 128 L HN 0.135 nan 8.230 nan 0.000 0.433 129 D N 0.356 120.817 120.400 0.101 0.000 2.221 129 D HA -0.176 4.465 4.640 0.002 0.000 0.204 129 D C 1.757 178.053 176.300 -0.006 0.000 0.982 129 D CA 1.075 55.109 54.000 0.057 0.000 0.857 129 D CB -0.281 40.541 40.800 0.037 0.000 0.934 129 D HN 0.467 nan 8.370 nan 0.000 0.475 130 N N -0.645 117.985 118.700 -0.116 0.000 2.443 130 N HA -0.122 4.620 4.740 0.002 0.000 0.184 130 N C 0.795 176.073 175.510 -0.387 0.000 1.037 130 N CA 0.329 53.198 53.050 -0.302 0.000 0.896 130 N CB -0.060 38.141 38.487 -0.478 0.000 0.959 130 N HN 0.178 nan 8.380 nan 0.000 0.442 131 F N 0.817 120.800 119.950 0.056 0.000 2.692 131 F HA 0.207 4.735 4.527 0.002 0.000 0.303 131 F C 1.518 177.337 175.800 0.031 0.000 1.114 131 F CA -0.518 57.518 58.000 0.060 0.000 1.361 131 F CB -0.452 38.618 39.000 0.116 0.000 1.063 131 F HN -0.073 nan 8.300 nan 0.000 0.550 132 R N 1.500 122.069 120.500 0.114 0.000 2.538 132 R HA 0.467 4.809 4.340 0.002 0.000 0.282 132 R C 0.938 177.278 176.300 0.066 0.000 1.009 132 R CA 0.288 56.435 56.100 0.077 0.000 1.063 132 R CB -1.282 29.044 30.300 0.043 0.000 0.945 132 R HN 0.720 nan 8.270 nan 0.000 0.414 133 G N 0.097 108.937 108.800 0.067 0.000 2.482 133 G HA2 -0.161 3.800 3.960 0.002 0.000 0.214 133 G HA3 -0.161 3.800 3.960 0.002 0.000 0.214 133 G C -0.256 174.695 174.900 0.084 0.000 1.271 133 G CA -0.002 45.142 45.100 0.072 0.000 0.944 133 G HN 1.484 nan 8.290 nan 0.000 0.568 134 H N 1.951 121.017 119.070 -0.008 0.000 2.582 134 H HA 0.462 5.019 4.556 0.002 0.000 0.345 134 H C -0.068 175.231 175.328 -0.048 0.000 1.104 134 H CA 0.280 56.309 56.048 -0.033 0.000 1.390 134 H CB 0.306 30.048 29.762 -0.034 0.000 1.461 134 H HN 0.524 nan 8.280 nan 0.000 0.551 135 N N 3.021 121.287 118.700 -0.723 0.000 2.265 135 N HA 0.039 4.780 4.740 0.002 0.000 0.300 135 N C 0.468 175.518 175.510 -0.767 0.000 1.148 135 N CA -0.669 51.990 53.050 -0.651 0.000 0.772 135 N CB 2.222 40.153 38.487 -0.928 0.000 1.434 135 N HN 0.699 nan 8.380 nan 0.000 0.481 136 E N 0.397 120.408 120.200 -0.315 0.000 2.107 136 E HA -0.069 4.283 4.350 0.002 0.000 0.191 136 E C 0.216 176.885 176.600 0.116 0.000 0.982 136 E CA 1.092 57.472 56.400 -0.033 0.000 0.809 136 E CB 0.009 29.785 29.700 0.127 0.000 0.756 136 E HN 0.479 nan 8.360 nan 0.000 0.459 137 F N -0.098 119.867 119.950 0.025 0.000 2.371 137 F HA 0.431 4.959 4.527 0.002 0.000 0.329 137 F C -0.019 175.793 175.800 0.020 0.000 1.107 137 F CA -1.354 56.602 58.000 -0.074 0.000 1.137 137 F CB 0.269 39.099 39.000 -0.283 0.000 1.214 137 F HN -0.098 nan 8.300 nan 0.000 0.536 138 W N 1.378 122.558 121.300 -0.199 0.000 3.060 138 W HA 0.758 5.420 4.660 0.002 0.000 0.346 138 W C -2.484 173.827 176.519 -0.346 0.000 1.194 138 W CA -1.862 55.337 57.345 -0.243 0.000 1.105 138 W CB 0.670 30.054 29.460 -0.127 0.000 1.487 138 W HN 0.537 nan 8.180 nan 0.000 0.592 139 Y N 0.533 120.962 120.300 0.215 0.000 2.509 139 Y HA 0.682 5.233 4.550 0.002 0.000 0.341 139 Y C -0.320 175.670 175.900 0.150 0.000 1.038 139 Y CA -1.282 56.869 58.100 0.085 0.000 1.089 139 Y CB 2.367 40.874 38.460 0.077 0.000 1.241 139 Y HN 0.254 nan 8.280 nan 0.000 0.468 140 V N 1.645 121.702 119.914 0.238 0.000 2.686 140 V HA 0.513 4.634 4.120 0.002 0.000 0.306 140 V C -0.033 176.149 176.094 0.146 0.000 1.065 140 V CA -1.209 61.202 62.300 0.184 0.000 0.894 140 V CB 1.371 33.269 31.823 0.124 0.000 1.004 140 V HN 1.009 nan 8.190 nan 0.000 0.424 141 S N 2.754 118.531 115.700 0.128 0.000 2.626 141 S HA 0.337 4.809 4.470 0.002 0.000 0.303 141 S C 1.649 176.310 174.600 0.102 0.000 1.256 141 S CA 0.800 59.063 58.200 0.104 0.000 1.069 141 S CB 0.133 63.388 63.200 0.092 0.000 0.807 141 S HN 1.249 nan 8.310 nan 0.000 0.500 142 R N 2.328 122.893 120.500 0.107 0.000 2.096 142 R HA -0.116 4.226 4.340 0.002 0.000 0.240 142 R C 0.820 177.197 176.300 0.130 0.000 1.139 142 R CA 2.034 58.209 56.100 0.126 0.000 0.952 142 R CB -1.220 29.180 30.300 0.166 0.000 0.854 142 R HN 0.944 nan 8.270 nan 0.000 0.436 143 D N -0.192 120.283 120.400 0.125 0.000 3.133 143 D HA 0.227 4.868 4.640 0.002 0.000 0.288 143 D C -0.033 176.314 176.300 0.079 0.000 1.346 143 D CA 0.139 54.201 54.000 0.102 0.000 0.934 143 D CB 0.179 41.044 40.800 0.108 0.000 1.042 143 D HN 0.508 nan 8.370 nan 0.000 0.506 144 S N -1.370 114.375 115.700 0.075 0.000 2.788 144 S HA 0.673 5.145 4.470 0.002 0.000 0.291 144 S C 1.343 175.978 174.600 0.057 0.000 1.061 144 S CA -0.113 58.126 58.200 0.065 0.000 0.923 144 S CB 0.499 63.743 63.200 0.072 0.000 1.339 144 S HN 0.127 nan 8.310 nan 0.000 0.591 145 E N -0.362 119.871 120.200 0.055 0.000 2.140 145 E HA 0.171 4.523 4.350 0.002 0.000 0.191 145 E C 2.076 178.706 176.600 0.050 0.000 0.973 145 E CA 1.256 57.684 56.400 0.047 0.000 0.829 145 E CB -1.737 27.989 29.700 0.042 0.000 0.781 145 E HN 0.904 nan 8.360 nan 0.000 0.466 146 E N 0.456 120.694 120.200 0.064 0.000 2.285 146 E HA 0.203 4.554 4.350 0.002 0.000 0.194 146 E C 2.347 178.978 176.600 0.052 0.000 0.997 146 E CA 0.947 57.387 56.400 0.067 0.000 0.845 146 E CB -0.728 29.035 29.700 0.105 0.000 0.782 146 E HN 0.555 nan 8.360 nan 0.000 0.491 147 G N -0.239 108.595 108.800 0.058 0.000 2.511 147 G HA2 -0.143 3.819 3.960 0.002 0.000 0.217 147 G HA3 -0.143 3.819 3.960 0.002 0.000 0.217 147 G C 1.685 176.613 174.900 0.045 0.000 1.133 147 G CA 0.711 45.843 45.100 0.052 0.000 0.792 147 G HN 0.493 nan 8.290 nan 0.000 0.539 148 Q N -0.535 119.291 119.800 0.043 0.000 2.224 148 Q HA 0.021 4.362 4.340 0.002 0.000 0.203 148 Q C 1.950 177.964 176.000 0.023 0.000 0.970 148 Q CA 1.011 56.834 55.803 0.034 0.000 0.865 148 Q CB -0.088 28.669 28.738 0.031 0.000 0.922 148 Q HN 0.601 nan 8.270 nan 0.000 0.445 149 Q N 0.644 120.455 119.800 0.020 0.000 2.844 149 Q HA 0.559 4.901 4.340 0.002 0.000 0.235 149 Q C -0.518 175.480 176.000 -0.003 0.000 1.336 149 Q CA 0.327 56.135 55.803 0.008 0.000 1.026 149 Q CB 0.268 29.010 28.738 0.008 0.000 1.513 149 Q HN 0.326 nan 8.270 nan 0.000 0.577 150 A N 0.129 122.951 122.820 0.003 0.000 2.512 150 A HA 0.815 5.136 4.320 0.002 0.000 0.290 150 A C -0.191 177.400 177.584 0.012 0.000 1.041 150 A CA 0.139 52.175 52.037 -0.002 0.000 0.911 150 A CB 0.418 19.416 19.000 -0.003 0.000 1.407 150 A HN 1.409 nan 8.150 nan 0.000 0.398 159 W N -0.154 120.910 121.300 -0.394 0.000 2.389 159 W HA -0.183 4.479 4.660 0.003 0.000 0.267 159 W C 1.037 177.513 176.519 -0.072 0.000 1.219 159 W CA 1.479 58.735 57.345 -0.148 0.000 1.189 159 W CB -0.728 28.749 29.460 0.028 0.000 1.129 159 W HN 0.835 nan 8.180 nan 0.000 0.581 160 W N 1.332 122.084 121.300 -0.914 0.000 2.905 160 W HA 0.409 5.070 4.660 0.002 0.000 0.251 160 W C 0.379 176.683 176.519 -0.359 0.000 1.305 160 W CA -0.452 56.348 57.345 -0.908 0.000 1.465 160 W CB -1.238 27.523 29.460 -1.165 0.000 1.122 160 W HN -0.353 nan 8.180 nan 0.000 0.659 161 L N 4.493 125.400 121.223 -0.526 0.000 2.331 161 L HA 0.281 4.623 4.340 0.002 0.000 0.278 161 L C -1.595 175.209 176.870 -0.110 0.000 1.106 161 L CA -2.151 52.522 54.840 -0.279 0.000 0.824 161 L CB 0.183 42.023 42.059 -0.364 0.000 1.142 161 L HN -0.323 nan 8.230 nan 0.000 0.443 162 P HA 0.142 nan 4.420 nan 0.000 0.267 162 P C -2.492 174.879 177.300 0.119 0.000 1.209 162 P CA -1.212 61.924 63.100 0.061 0.000 0.763 162 P CB -0.048 31.694 31.700 0.070 0.000 0.816 163 P HA -0.078 nan 4.420 nan 0.000 0.264 163 P C 0.093 177.383 177.300 -0.018 0.000 1.179 163 P CA 0.373 63.481 63.100 0.012 0.000 0.763 163 P CB 0.337 32.031 31.700 -0.010 0.000 0.806 164 V N 4.333 124.155 119.914 -0.152 0.000 2.617 164 V HA 0.346 4.468 4.120 0.002 0.000 0.298 164 V C 0.026 175.810 176.094 -0.518 0.000 1.048 164 V CA -0.227 61.810 62.300 -0.438 0.000 0.964 164 V CB 0.962 32.489 31.823 -0.493 0.000 1.004 164 V HN 0.415 nan 8.190 nan 0.000 0.466 165 K N 3.926 123.824 120.400 -0.836 0.000 2.426 165 K HA 0.760 5.081 4.320 0.002 0.000 0.251 165 K C -1.410 174.414 176.600 -1.293 0.000 0.941 165 K CA -0.607 55.013 56.287 -1.112 0.000 0.808 165 K CB 2.373 33.981 32.500 -1.486 0.000 1.265 165 K HN 0.617 nan 8.250 nan 0.000 0.432 166 V N -1.355 118.021 119.914 -0.897 0.000 3.130 166 V HA 0.608 4.729 4.120 0.002 0.000 0.310 166 V C -2.831 173.224 176.094 -0.064 0.000 1.158 166 V CA -2.632 59.442 62.300 -0.377 0.000 1.029 166 V CB 1.457 33.166 31.823 -0.190 0.000 1.057 166 V HN 0.551 nan 8.190 nan 0.000 0.436 167 P HA 0.339 nan 4.420 nan 0.000 0.270 167 P C -2.210 175.168 177.300 0.130 0.000 1.223 167 P CA -1.058 62.206 63.100 0.273 0.000 0.785 167 P CB -0.031 31.794 31.700 0.207 0.000 0.923 168 P HA -0.194 nan 4.420 nan 0.000 0.214 168 P C 1.492 178.813 177.300 0.035 0.000 1.169 168 P CA 2.110 65.249 63.100 0.065 0.000 0.908 168 P CB -0.541 31.197 31.700 0.063 0.000 0.791 169 G N -1.812 107.012 108.800 0.040 0.000 2.559 169 G HA2 0.266 4.227 3.960 0.002 0.000 0.216 169 G HA3 0.266 4.227 3.960 0.002 0.000 0.216 169 G C 0.700 175.613 174.900 0.022 0.000 1.126 169 G CA 0.630 45.746 45.100 0.026 0.000 0.778 169 G HN 0.688 nan 8.290 nan 0.000 0.543 170 G N -0.999 107.818 108.800 0.028 0.000 2.655 170 G HA2 -0.124 3.837 3.960 0.002 0.000 0.680 170 G HA3 -0.124 3.837 3.960 0.002 0.000 0.680 170 G C -0.219 174.708 174.900 0.046 0.000 1.302 170 G CA -0.682 44.429 45.100 0.019 0.000 0.872 170 G HN 0.393 nan 8.290 nan 0.000 0.540 171 L N 0.789 122.039 121.223 0.045 0.000 2.482 171 L HA 0.495 4.837 4.340 0.002 0.000 0.273 171 L C 1.807 178.720 176.870 0.072 0.000 1.228 171 L CA 0.649 55.533 54.840 0.074 0.000 0.827 171 L CB -0.200 41.903 42.059 0.074 0.000 1.099 171 L HN 1.307 nan 8.230 nan 0.000 0.494 172 S N 0.829 116.579 115.700 0.083 0.000 2.589 172 S HA 0.088 4.559 4.470 0.002 0.000 0.265 172 S C 1.055 175.700 174.600 0.074 0.000 1.342 172 S CA 0.209 58.452 58.200 0.072 0.000 1.005 172 S CB 0.337 63.583 63.200 0.075 0.000 0.909 172 S HN 0.702 nan 8.310 nan 0.000 0.555 173 E N 0.587 120.824 120.200 0.062 0.000 2.106 173 E HA -0.038 4.313 4.350 0.002 0.000 0.192 173 E C -1.273 175.372 176.600 0.075 0.000 0.984 173 E CA 1.580 58.019 56.400 0.066 0.000 0.806 173 E CB -1.453 28.274 29.700 0.046 0.000 0.750 173 E HN 0.469 nan 8.360 nan 0.000 0.458 174 P HA -0.098 nan 4.420 nan 0.000 0.215 174 P C 1.316 178.668 177.300 0.087 0.000 1.157 174 P CA 2.075 65.211 63.100 0.060 0.000 0.868 174 P CB -0.079 31.647 31.700 0.044 0.000 0.788 175 S N 0.005 115.770 115.700 0.107 0.000 2.343 175 S HA -0.196 4.275 4.470 0.002 0.000 0.219 175 S C 2.057 176.753 174.600 0.160 0.000 1.033 175 S CA 1.224 59.514 58.200 0.150 0.000 1.014 175 S CB -1.026 62.275 63.200 0.168 0.000 0.915 175 S HN 0.123 nan 8.310 nan 0.000 0.435 176 R N 1.409 121.993 120.500 0.141 0.000 2.139 176 R HA -0.054 4.287 4.340 0.002 0.000 0.243 176 R C 2.544 178.999 176.300 0.258 0.000 1.145 176 R CA 1.108 57.303 56.100 0.158 0.000 0.976 176 R CB -0.138 30.258 30.300 0.160 0.000 0.866 176 R HN 0.302 nan 8.270 nan 0.000 0.449 177 R N -0.189 120.436 120.500 0.209 0.000 2.062 177 R HA -0.120 4.221 4.340 0.002 0.000 0.229 177 R C 2.196 178.637 176.300 0.235 0.000 1.128 177 R CA 1.657 57.889 56.100 0.219 0.000 0.960 177 R CB -0.238 30.135 30.300 0.122 0.000 0.855 177 R HN 0.184 nan 8.270 nan 0.000 0.432 178 M N 0.953 120.652 119.600 0.164 0.000 2.108 178 M HA -0.132 4.349 4.480 0.002 0.000 0.261 178 M C 1.945 178.390 176.300 0.241 0.000 1.066 178 M CA 1.546 56.936 55.300 0.150 0.000 1.107 178 M CB -0.349 32.292 32.600 0.069 0.000 1.356 178 M HN 0.162 nan 8.290 nan 0.000 0.406 179 L N -1.706 119.645 121.223 0.213 0.000 2.042 179 L HA -0.271 4.070 4.340 0.002 0.000 0.210 179 L C 2.197 179.087 176.870 0.034 0.000 1.076 179 L CA 1.534 56.448 54.840 0.124 0.000 0.749 179 L CB -0.764 41.274 42.059 -0.035 0.000 0.893 179 L HN 0.300 nan 8.230 nan 0.000 0.432 180 Y N -1.611 118.756 120.300 0.112 0.000 2.163 180 Y HA -0.310 4.242 4.550 0.002 0.000 0.288 180 Y C 2.398 178.361 175.900 0.105 0.000 1.136 180 Y CA 1.781 59.929 58.100 0.081 0.000 1.147 180 Y CB -0.376 38.124 38.460 0.066 0.000 0.987 180 Y HN 0.038 nan 8.280 nan 0.000 0.509 181 F N 0.981 121.035 119.950 0.174 0.000 2.120 181 F HA -0.324 4.205 4.527 0.002 0.000 0.300 181 F C 2.240 178.078 175.800 0.064 0.000 1.095 181 F CA 1.618 59.675 58.000 0.095 0.000 1.249 181 F CB -0.244 38.794 39.000 0.063 0.000 0.995 181 F HN 0.038 nan 8.300 nan 0.000 0.480 182 Q N 0.231 120.211 119.800 0.300 0.000 2.119 182 Q HA -0.165 4.177 4.340 0.002 0.000 0.201 182 Q C 2.475 178.505 176.000 0.049 0.000 0.972 182 Q CA 1.575 57.489 55.803 0.185 0.000 0.847 182 Q CB -0.975 27.924 28.738 0.267 0.000 0.903 182 Q HN 0.342 nan 8.270 nan 0.000 0.433 183 K N 0.978 121.394 120.400 0.028 0.000 2.026 183 K HA -0.182 4.140 4.320 0.002 0.000 0.208 183 K C 2.056 178.630 176.600 -0.044 0.000 1.048 183 K CA 1.781 58.049 56.287 -0.032 0.000 0.929 183 K CB -1.042 31.418 32.500 -0.066 0.000 0.713 183 K HN 0.589 nan 8.250 nan 0.000 0.439 184 D N -0.639 119.730 120.400 -0.052 0.000 2.088 184 D HA -0.192 4.450 4.640 0.002 0.000 0.191 184 D C 2.073 178.287 176.300 -0.144 0.000 0.992 184 D CA 2.169 56.106 54.000 -0.105 0.000 0.831 184 D CB -1.264 39.440 40.800 -0.160 0.000 0.973 184 D HN 0.454 nan 8.370 nan 0.000 0.447 185 S N -0.854 114.713 115.700 -0.222 0.000 2.381 185 S HA -0.201 4.271 4.470 0.002 0.000 0.230 185 S C 2.269 176.817 174.600 -0.086 0.000 1.052 185 S CA 2.196 60.291 58.200 -0.177 0.000 1.068 185 S CB -0.543 62.559 63.200 -0.164 0.000 0.918 185 S HN 0.441 nan 8.310 nan 0.000 0.448 186 V N 1.589 121.467 119.914 -0.060 0.000 2.427 186 V HA -0.115 4.007 4.120 0.002 0.000 0.248 186 V C 2.887 178.952 176.094 -0.048 0.000 1.051 186 V CA 2.102 64.375 62.300 -0.046 0.000 1.048 186 V CB -1.286 30.512 31.823 -0.041 0.000 0.666 186 V HN 0.901 nan 8.190 nan 0.000 0.456 187 T N -2.734 111.789 114.554 -0.052 0.000 2.915 187 T HA -0.198 4.153 4.350 0.002 0.000 0.269 187 T C 1.804 176.483 174.700 -0.034 0.000 1.071 187 T CA 0.957 63.035 62.100 -0.038 0.000 1.132 187 T CB -0.186 68.661 68.868 -0.036 0.000 0.878 187 T HN 0.367 nan 8.240 nan 0.000 0.479 188 Q N 0.935 120.707 119.800 -0.047 0.000 2.046 188 Q HA 0.016 4.357 4.340 0.002 0.000 0.200 188 Q C 2.726 178.707 176.000 -0.032 0.000 0.975 188 Q CA 1.216 56.994 55.803 -0.043 0.000 0.836 188 Q CB -1.019 27.685 28.738 -0.058 0.000 0.896 188 Q HN 0.531 nan 8.270 nan 0.000 0.428 189 V N 1.405 121.298 119.914 -0.035 0.000 2.332 189 V HA -0.281 3.841 4.120 0.002 0.000 0.248 189 V C 2.501 178.579 176.094 -0.027 0.000 1.055 189 V CA 2.077 64.358 62.300 -0.032 0.000 1.038 189 V CB -0.675 31.127 31.823 -0.036 0.000 0.651 189 V HN 0.430 nan 8.190 nan 0.000 0.450 190 Q N -0.178 119.610 119.800 -0.020 0.000 2.135 190 Q HA -0.249 4.093 4.340 0.002 0.000 0.204 190 Q C 2.318 178.317 176.000 -0.001 0.000 0.981 190 Q CA 1.683 57.484 55.803 -0.004 0.000 0.856 190 Q CB -0.000 28.749 28.738 0.018 0.000 0.902 190 Q HN 0.633 nan 8.270 nan 0.000 0.425 191 K N -0.414 119.982 120.400 -0.006 0.000 2.062 191 K HA -0.050 4.271 4.320 0.002 0.000 0.205 191 K C 2.074 178.671 176.600 -0.005 0.000 1.051 191 K CA 0.881 57.166 56.287 -0.003 0.000 0.941 191 K CB -0.094 32.402 32.500 -0.007 0.000 0.719 191 K HN 0.168 nan 8.250 nan 0.000 0.440 192 A N 1.701 124.514 122.820 -0.012 0.000 1.908 192 A HA -0.154 4.167 4.320 0.002 0.000 0.218 192 A C 2.367 179.943 177.584 -0.013 0.000 1.181 192 A CA 2.001 54.031 52.037 -0.012 0.000 0.627 192 A CB -0.646 18.345 19.000 -0.016 0.000 0.818 192 A HN 0.337 nan 8.150 nan 0.000 0.445 193 A N -1.220 121.588 122.820 -0.021 0.000 1.872 193 A HA -0.020 4.302 4.320 0.002 0.000 0.214 193 A C 2.220 179.799 177.584 -0.009 0.000 1.187 193 A CA 1.789 53.810 52.037 -0.027 0.000 0.614 193 A CB -0.481 18.494 19.000 -0.042 0.000 0.826 193 A HN 0.490 nan 8.150 nan 0.000 0.442 194 M N -0.200 119.398 119.600 -0.002 0.000 2.149 194 M HA -0.166 4.315 4.480 0.002 0.000 0.261 194 M C 2.232 178.538 176.300 0.010 0.000 1.064 194 M CA 1.679 56.984 55.300 0.007 0.000 1.102 194 M CB -0.232 32.375 32.600 0.011 0.000 1.369 194 M HN 0.465 nan 8.290 nan 0.000 0.408 195 A N -0.027 122.797 122.820 0.007 0.000 1.855 195 A HA -0.119 4.202 4.320 0.002 0.000 0.215 195 A C 2.031 179.622 177.584 0.013 0.000 1.191 195 A CA 1.611 53.654 52.037 0.010 0.000 0.613 195 A CB -0.950 18.054 19.000 0.007 0.000 0.829 195 A HN 0.515 nan 8.150 nan 0.000 0.442 196 I N 0.185 120.761 120.570 0.011 0.000 2.208 196 I HA -0.309 3.862 4.170 0.002 0.000 0.245 196 I C 2.561 178.692 176.117 0.022 0.000 1.097 196 I CA 1.542 62.852 61.300 0.017 0.000 1.363 196 I CB -0.440 37.568 38.000 0.014 0.000 1.051 196 I HN 0.500 nan 8.210 nan 0.000 0.413 197 N N 1.192 119.903 118.700 0.019 0.000 2.025 197 N HA -0.221 4.520 4.740 0.002 0.000 0.194 197 N C 1.956 177.479 175.510 0.022 0.000 1.044 197 N CA 1.942 55.007 53.050 0.024 0.000 0.851 197 N CB -0.021 38.478 38.487 0.020 0.000 1.036 197 N HN 0.351 nan 8.380 nan 0.000 0.422 198 A N 0.549 123.380 122.820 0.019 0.000 1.978 198 A HA -0.209 4.113 4.320 0.002 0.000 0.220 198 A C 2.151 179.745 177.584 0.018 0.000 1.170 198 A CA 1.648 53.696 52.037 0.018 0.000 0.636 198 A CB -0.644 18.367 19.000 0.019 0.000 0.810 198 A HN 0.494 nan 8.150 nan 0.000 0.448 199 Q N -0.341 119.471 119.800 0.019 0.000 1.994 199 Q HA -0.077 4.264 4.340 0.002 0.000 0.198 199 Q C 1.982 177.996 176.000 0.022 0.000 0.976 199 Q CA 2.149 57.964 55.803 0.020 0.000 0.828 199 Q CB -0.858 27.892 28.738 0.021 0.000 0.894 199 Q HN 0.331 nan 8.270 nan 0.000 0.432 200 V N 0.202 120.131 119.914 0.026 0.000 2.469 200 V HA -0.202 3.919 4.120 0.002 0.000 0.251 200 V C 2.094 178.202 176.094 0.023 0.000 1.064 200 V CA 1.716 64.034 62.300 0.029 0.000 1.066 200 V CB -0.335 31.511 31.823 0.038 0.000 0.667 200 V HN 0.493 nan 8.190 nan 0.000 0.461 201 L N 0.615 121.849 121.223 0.019 0.000 2.201 201 L HA -0.095 4.246 4.340 0.002 0.000 0.212 201 L C 2.532 179.404 176.870 0.004 0.000 1.105 201 L CA 1.812 56.658 54.840 0.010 0.000 0.775 201 L CB -0.458 41.605 42.059 0.007 0.000 0.913 201 L HN 0.619 nan 8.230 nan 0.000 0.440 202 S N -1.846 113.859 115.700 0.009 0.000 2.603 202 S HA -0.018 4.453 4.470 0.002 0.000 0.220 202 S C 1.326 175.933 174.600 0.012 0.000 0.967 202 S CA 0.196 58.401 58.200 0.008 0.000 0.920 202 S CB 0.011 63.219 63.200 0.014 0.000 0.773 202 S HN 0.469 nan 8.310 nan 0.000 0.529 203 E N 0.129 120.338 120.200 0.015 0.000 2.511 203 E HA 0.296 4.648 4.350 0.002 0.000 0.209 203 E C -0.067 176.544 176.600 0.019 0.000 0.986 203 E CA -0.133 56.278 56.400 0.019 0.000 0.974 203 E CB 0.325 30.038 29.700 0.023 0.000 1.030 203 E HN 0.575 nan 8.360 nan 0.000 0.490 204 M N 1.423 121.033 119.600 0.016 0.000 2.242 204 M HA 0.103 4.584 4.480 0.002 0.000 0.344 204 M C 0.282 176.591 176.300 0.015 0.000 1.140 204 M CA 0.119 55.430 55.300 0.020 0.000 1.160 204 M CB 0.801 33.413 32.600 0.020 0.000 1.491 204 M HN -0.106 nan 8.290 nan 0.000 0.459 205 E N 2.171 122.385 120.200 0.024 0.000 2.376 205 E HA 0.116 4.468 4.350 0.002 0.000 0.266 205 E C -0.942 175.666 176.600 0.013 0.000 1.009 205 E CA -0.177 56.237 56.400 0.022 0.000 0.902 205 E CB 0.549 30.268 29.700 0.032 0.000 0.972 205 E HN 0.443 nan 8.360 nan 0.000 0.439 206 I N 7.615 128.187 120.570 0.003 0.000 2.505 206 I HA 0.090 4.261 4.170 0.002 0.000 0.287 206 I C -1.865 174.261 176.117 0.015 0.000 1.104 206 I CA -1.772 59.523 61.300 -0.009 0.000 1.387 206 I CB 0.191 38.201 38.000 0.017 0.000 1.404 206 I HN 0.383 nan 8.210 nan 0.000 0.528 207 P HA 0.210 nan 4.420 nan 0.000 0.275 207 P C 0.735 177.979 177.300 -0.093 0.000 1.228 207 P CA -0.209 62.846 63.100 -0.075 0.000 0.786 207 P CB 0.685 32.287 31.700 -0.163 0.000 0.927 208 E N 1.345 121.453 120.200 -0.154 0.000 2.097 208 E HA -0.249 4.103 4.350 0.002 0.000 0.196 208 E C 1.906 178.425 176.600 -0.136 0.000 1.000 208 E CA 2.369 58.699 56.400 -0.117 0.000 0.804 208 E CB -1.620 28.012 29.700 -0.113 0.000 0.740 208 E HN 0.617 nan 8.360 nan 0.000 0.454 209 S N -0.687 114.857 115.700 -0.259 0.000 2.370 209 S HA -0.240 4.232 4.470 0.002 0.000 0.226 209 S C 2.113 176.666 174.600 -0.078 0.000 1.033 209 S CA 1.543 59.625 58.200 -0.197 0.000 1.011 209 S CB -0.793 62.227 63.200 -0.299 0.000 0.852 209 S HN 0.690 nan 8.310 nan 0.000 0.457 210 Y N 2.508 122.724 120.300 -0.141 0.000 2.097 210 Y HA -0.110 4.442 4.550 0.003 0.000 0.282 210 Y C 2.063 177.928 175.900 -0.058 0.000 1.152 210 Y CA 1.632 59.694 58.100 -0.064 0.000 1.136 210 Y CB -0.601 37.838 38.460 -0.035 0.000 0.975 210 Y HN 0.239 nan 8.280 nan 0.000 0.498 211 I N 0.343 120.899 120.570 -0.024 0.000 2.423 211 I HA -0.308 3.863 4.170 0.002 0.000 0.254 211 I C 1.402 177.438 176.117 -0.135 0.000 1.151 211 I CA 1.558 62.806 61.300 -0.087 0.000 1.421 211 I CB -0.407 37.593 38.000 -0.001 0.000 1.079 211 I HN 0.246 nan 8.210 nan 0.000 0.431 212 D N -0.191 120.136 120.400 -0.122 0.000 2.363 212 D HA -0.061 4.580 4.640 0.002 0.000 0.220 212 D C 2.152 178.372 176.300 -0.132 0.000 0.994 212 D CA 1.176 55.111 54.000 -0.108 0.000 0.890 212 D CB 0.090 40.841 40.800 -0.083 0.000 0.906 212 D HN 0.409 nan 8.370 nan 0.000 0.530 213 S N -0.529 115.049 115.700 -0.203 0.000 2.502 213 S HA 0.045 4.517 4.470 0.002 0.000 0.215 213 S C 0.782 175.233 174.600 -0.248 0.000 1.009 213 S CA -0.424 57.650 58.200 -0.209 0.000 0.908 213 S CB 0.219 63.288 63.200 -0.219 0.000 0.801 213 S HN -0.091 nan 8.310 nan 0.000 0.505 214 L N 4.467 125.505 121.223 -0.308 0.000 2.559 214 L HA 0.334 4.675 4.340 0.002 0.000 0.274 214 L C -1.705 175.064 176.870 -0.168 0.000 1.205 214 L CA -1.505 53.174 54.840 -0.267 0.000 0.907 214 L CB -0.505 41.406 42.059 -0.247 0.000 1.153 214 L HN 0.259 nan 8.230 nan 0.000 0.490 215 P HA 0.161 nan 4.420 nan 0.000 0.273 215 P C 0.507 177.746 177.300 -0.101 0.000 1.250 215 P CA -0.133 62.900 63.100 -0.112 0.000 0.793 215 P CB 0.424 32.059 31.700 -0.108 0.000 1.011 216 K N 0.916 121.268 120.400 -0.081 0.000 2.026 216 K HA -0.090 4.231 4.320 0.002 0.000 0.208 216 K C 1.140 177.703 176.600 -0.061 0.000 1.048 216 K CA 1.498 57.748 56.287 -0.063 0.000 0.929 216 K CB -0.717 31.753 32.500 -0.050 0.000 0.713 216 K HN 0.665 nan 8.250 nan 0.000 0.439 217 N N -2.471 116.180 118.700 -0.081 0.000 2.405 217 N HA 0.352 5.093 4.740 0.002 0.000 0.285 217 N C 1.202 176.636 175.510 -0.127 0.000 1.262 217 N CA -0.004 53.002 53.050 -0.074 0.000 0.773 217 N CB 1.567 40.005 38.487 -0.082 0.000 1.490 217 N HN 0.139 nan 8.380 nan 0.000 0.486 218 G N 0.476 109.231 108.800 -0.075 0.000 2.476 218 G HA2 -0.375 3.587 3.960 0.002 0.000 0.218 218 G HA3 -0.375 3.587 3.960 0.002 0.000 0.218 218 G C 1.716 176.534 174.900 -0.136 0.000 1.164 218 G CA 2.073 47.108 45.100 -0.109 0.000 0.768 218 G HN 0.697 nan 8.290 nan 0.000 0.560 219 R N 0.546 120.780 120.500 -0.443 0.000 2.091 219 R HA 0.231 4.572 4.340 0.002 0.000 0.238 219 R C 2.928 179.109 176.300 -0.198 0.000 1.136 219 R CA 2.253 58.046 56.100 -0.511 0.000 0.959 219 R CB -1.437 28.445 30.300 -0.697 0.000 0.856 219 R HN 0.744 nan 8.270 nan 0.000 0.437 220 A N 1.289 124.007 122.820 -0.170 0.000 1.948 220 A HA -0.200 4.121 4.320 0.002 0.000 0.220 220 A C 2.617 180.146 177.584 -0.092 0.000 1.177 220 A CA 2.617 54.587 52.037 -0.112 0.000 0.636 220 A CB -0.623 18.315 19.000 -0.103 0.000 0.815 220 A HN 0.885 nan 8.150 nan 0.000 0.449 221 S N -1.237 114.398 115.700 -0.107 0.000 2.395 221 S HA 0.020 4.492 4.470 0.002 0.000 0.225 221 S C 1.703 176.280 174.600 -0.039 0.000 1.027 221 S CA 1.140 59.286 58.200 -0.090 0.000 0.965 221 S CB -0.367 62.750 63.200 -0.139 0.000 0.812 221 S HN 0.203 nan 8.310 nan 0.000 0.482 222 L N 1.702 122.923 121.223 -0.003 0.000 2.034 222 L HA 0.362 4.704 4.340 0.002 0.000 0.203 222 L C 1.955 178.867 176.870 0.069 0.000 1.074 222 L CA 1.760 56.643 54.840 0.072 0.000 0.748 222 L CB -1.448 40.718 42.059 0.180 0.000 0.905 222 L HN 0.549 nan 8.230 nan 0.000 0.439 223 G N -2.629 106.205 108.800 0.057 0.000 3.407 223 G HA2 0.194 4.156 3.960 0.002 0.000 0.187 223 G HA3 0.194 4.156 3.960 0.002 0.000 0.187 223 G C 0.356 175.312 174.900 0.094 0.000 1.262 223 G CA 0.331 45.460 45.100 0.049 0.000 0.808 223 G HN 0.157 nan 8.290 nan 0.000 0.687 224 D N 0.106 120.533 120.400 0.045 0.000 2.600 224 D HA -0.272 4.369 4.640 0.002 0.000 0.194 224 D C 2.520 178.898 176.300 0.129 0.000 1.040 224 D CA 2.312 56.356 54.000 0.074 0.000 0.871 224 D CB -0.572 40.249 40.800 0.035 0.000 0.973 224 D HN 0.229 nan 8.370 nan 0.000 0.470 225 S N -0.686 115.068 115.700 0.091 0.000 2.344 225 S HA -0.131 4.340 4.470 0.002 0.000 0.217 225 S C 2.197 176.865 174.600 0.113 0.000 1.033 225 S CA 1.341 59.591 58.200 0.082 0.000 1.017 225 S CB -0.549 62.676 63.200 0.042 0.000 0.941 225 S HN 0.299 nan 8.310 nan 0.000 0.430 226 I N 0.210 120.851 120.570 0.118 0.000 2.208 226 I HA -0.185 3.986 4.170 0.002 0.000 0.245 226 I C 2.354 178.640 176.117 0.281 0.000 1.097 226 I CA 1.929 63.331 61.300 0.171 0.000 1.363 226 I CB -0.498 37.608 38.000 0.176 0.000 1.051 226 I HN 0.491 nan 8.210 nan 0.000 0.413 227 Y N 1.925 122.306 120.300 0.134 0.000 2.181 227 Y HA -0.285 4.266 4.550 0.002 0.000 0.288 227 Y C 2.499 178.441 175.900 0.070 0.000 1.146 227 Y CA 1.677 59.845 58.100 0.113 0.000 1.164 227 Y CB -0.160 38.343 38.460 0.071 0.000 0.982 227 Y HN -0.030 nan 8.280 nan 0.000 0.515 228 K N -0.081 120.426 120.400 0.178 0.000 2.020 228 K HA -0.221 4.101 4.320 0.002 0.000 0.212 228 K C 2.261 178.888 176.600 0.045 0.000 1.050 228 K CA 1.980 58.310 56.287 0.073 0.000 0.929 228 K CB -0.440 32.135 32.500 0.125 0.000 0.714 228 K HN 0.268 nan 8.250 nan 0.000 0.443 229 S N 1.382 117.175 115.700 0.154 0.000 2.369 229 S HA -0.211 4.261 4.470 0.002 0.000 0.225 229 S C 1.985 176.792 174.600 0.344 0.000 1.043 229 S CA 1.477 59.844 58.200 0.280 0.000 1.074 229 S CB -0.383 63.015 63.200 0.329 0.000 0.962 229 S HN 0.242 nan 8.310 nan 0.000 0.433 230 I N 1.415 122.162 120.570 0.295 0.000 2.264 230 I HA -0.201 3.970 4.170 0.002 0.000 0.248 230 I C 2.252 178.254 176.117 -0.192 0.000 1.111 230 I CA 1.624 62.941 61.300 0.028 0.000 1.382 230 I CB -0.308 37.653 38.000 -0.065 0.000 1.060 230 I HN 0.472 nan 8.210 nan 0.000 0.418 231 T N -3.166 111.157 114.554 -0.385 0.000 3.144 231 T HA 0.153 4.504 4.350 0.002 0.000 0.249 231 T C 0.702 175.350 174.700 -0.086 0.000 1.089 231 T CA -0.311 61.453 62.100 -0.559 0.000 0.989 231 T CB -0.163 67.987 68.868 -1.197 0.000 0.992 231 T HN 0.242 nan 8.240 nan 0.000 0.540 232 E N 1.143 121.378 120.200 0.058 0.000 2.435 232 E HA 0.090 4.441 4.350 0.002 0.000 0.256 232 E C 0.993 177.701 176.600 0.180 0.000 1.245 232 E CA -0.178 56.311 56.400 0.149 0.000 0.989 232 E CB 0.566 30.430 29.700 0.273 0.000 0.983 232 E HN 0.388 nan 8.360 nan 0.000 0.480 233 E N 0.272 120.542 120.200 0.117 0.000 2.028 233 E HA -0.126 4.225 4.350 0.002 0.000 0.191 233 E C 0.284 177.012 176.600 0.214 0.000 0.988 233 E CA 1.118 57.565 56.400 0.078 0.000 0.799 233 E CB 0.044 29.704 29.700 -0.067 0.000 0.755 233 E HN 0.329 nan 8.360 nan 0.000 0.447 234 W N -0.766 120.597 121.300 0.104 0.000 2.481 234 W HA 0.616 5.277 4.660 0.002 0.000 0.369 234 W C -1.008 175.653 176.519 0.236 0.000 1.235 234 W CA -1.754 55.668 57.345 0.129 0.000 1.344 234 W CB -0.351 29.158 29.460 0.083 0.000 1.360 234 W HN -0.124 nan 8.180 nan 0.000 0.658 235 F N 1.829 121.895 119.950 0.193 0.000 2.622 235 F HA 0.335 4.864 4.527 0.002 0.000 0.318 235 F C -1.901 173.865 175.800 -0.056 0.000 1.135 235 F CA -0.987 57.042 58.000 0.049 0.000 1.015 235 F CB 1.563 40.606 39.000 0.071 0.000 1.275 235 F HN 0.385 nan 8.300 nan 0.000 0.457 236 D N 7.889 127.704 120.400 -0.976 0.000 2.542 236 D HA 0.422 5.063 4.640 0.002 0.000 0.252 236 D C -2.148 173.587 176.300 -0.943 0.000 1.222 236 D CA -2.267 51.269 54.000 -0.772 0.000 0.895 236 D CB 2.813 43.329 40.800 -0.474 0.000 1.207 236 D HN 0.200 nan 8.370 nan 0.000 0.558 237 P HA -0.118 nan 4.420 nan 0.000 0.217 237 P C 1.036 178.290 177.300 -0.077 0.000 1.150 237 P CA 0.899 63.800 63.100 -0.333 0.000 0.832 237 P CB 0.803 32.493 31.700 -0.017 0.000 0.787 238 E N 0.052 120.191 120.200 -0.101 0.000 2.051 238 E HA -0.182 4.170 4.350 0.002 0.000 0.192 238 E C 2.392 178.967 176.600 -0.041 0.000 0.991 238 E CA 1.358 57.731 56.400 -0.045 0.000 0.799 238 E CB -0.543 29.116 29.700 -0.067 0.000 0.748 238 E HN 0.319 nan 8.360 nan 0.000 0.449 239 Q N -0.919 118.814 119.800 -0.111 0.000 2.119 239 Q HA -0.136 4.205 4.340 0.002 0.000 0.201 239 Q C 1.992 177.955 176.000 -0.061 0.000 0.972 239 Q CA 1.004 56.740 55.803 -0.111 0.000 0.847 239 Q CB -0.195 28.428 28.738 -0.191 0.000 0.903 239 Q HN 0.309 nan 8.270 nan 0.000 0.433 240 F N 1.329 121.161 119.950 -0.196 0.000 2.120 240 F HA -0.256 4.273 4.527 0.003 0.000 0.300 240 F C 1.709 177.508 175.800 -0.001 0.000 1.095 240 F CA 1.403 59.355 58.000 -0.080 0.000 1.249 240 F CB -0.008 38.960 39.000 -0.053 0.000 0.995 240 F HN -0.025 nan 8.300 nan 0.000 0.480 241 L N -0.451 120.877 121.223 0.175 0.000 2.109 241 L HA -0.089 4.253 4.340 0.002 0.000 0.207 241 L C 2.728 179.604 176.870 0.010 0.000 1.086 241 L CA 0.901 55.810 54.840 0.114 0.000 0.760 241 L CB -1.105 41.075 42.059 0.201 0.000 0.910 241 L HN 0.209 nan 8.230 nan 0.000 0.437 242 A N -0.371 122.443 122.820 -0.009 0.000 2.067 242 A HA -0.140 4.181 4.320 0.002 0.000 0.219 242 A C 2.247 179.797 177.584 -0.058 0.000 1.158 242 A CA 1.074 53.096 52.037 -0.025 0.000 0.661 242 A CB -0.287 18.694 19.000 -0.032 0.000 0.801 242 A HN 0.278 nan 8.150 nan 0.000 0.452 243 M N -1.091 118.445 119.600 -0.107 0.000 2.476 243 M HA 0.108 4.590 4.480 0.002 0.000 0.262 243 M C -0.277 175.941 176.300 -0.137 0.000 1.079 243 M CA 0.745 55.967 55.300 -0.131 0.000 1.104 243 M CB -0.879 31.607 32.600 -0.191 0.000 1.409 243 M HN 0.198 nan 8.290 nan 0.000 0.467 244 L N -0.081 121.059 121.223 -0.137 0.000 2.333 244 L HA 0.343 4.684 4.340 0.002 0.000 0.269 244 L C -0.099 176.742 176.870 -0.049 0.000 1.010 244 L CA -0.833 53.939 54.840 -0.113 0.000 0.818 244 L CB 1.257 43.224 42.059 -0.153 0.000 1.306 244 L HN -0.109 nan 8.230 nan 0.000 0.430 245 D N 2.547 122.924 120.400 -0.039 0.000 2.336 245 D HA 0.194 4.836 4.640 0.002 0.000 0.249 245 D C -0.005 176.281 176.300 -0.025 0.000 1.213 245 D CA 0.113 54.100 54.000 -0.022 0.000 0.870 245 D CB 0.623 41.411 40.800 -0.020 0.000 1.076 245 D HN 0.271 nan 8.370 nan 0.000 0.483 246 M N 2.679 122.272 119.600 -0.012 0.000 2.692 246 M HA 0.018 4.500 4.480 0.002 0.000 0.372 246 M C 1.259 177.523 176.300 -0.060 0.000 1.192 246 M CA -0.086 55.187 55.300 -0.046 0.000 0.928 246 M CB 0.245 32.868 32.600 0.039 0.000 1.366 246 M HN 0.345 nan 8.290 nan 0.000 0.517 247 S N -0.204 115.476 115.700 -0.033 0.000 2.522 247 S HA 0.009 4.481 4.470 0.002 0.000 0.227 247 S C 1.045 175.614 174.600 -0.053 0.000 0.986 247 S CA 0.429 58.619 58.200 -0.017 0.000 0.929 247 S CB -0.566 62.631 63.200 -0.006 0.000 0.769 247 S HN 0.552 nan 8.310 nan 0.000 0.529 248 T N -1.936 112.559 114.554 -0.099 0.000 2.906 248 T HA 0.490 4.842 4.350 0.002 0.000 0.295 248 T C 0.373 174.954 174.700 -0.197 0.000 1.061 248 T CA -0.852 61.166 62.100 -0.137 0.000 1.000 248 T CB 1.922 70.716 68.868 -0.124 0.000 1.103 248 T HN -0.019 nan 8.240 nan 0.000 0.486 249 E N 0.212 120.275 120.200 -0.228 0.000 2.065 249 E HA -0.279 4.072 4.350 0.002 0.000 0.201 249 E C 1.698 178.240 176.600 -0.097 0.000 1.016 249 E CA 1.887 58.163 56.400 -0.206 0.000 0.818 249 E CB -0.234 29.355 29.700 -0.186 0.000 0.749 249 E HN 0.669 nan 8.360 nan 0.000 0.453 250 H N 0.605 119.630 119.070 -0.074 0.000 2.319 250 H HA -0.116 4.441 4.556 0.002 0.000 0.297 250 H C 2.126 177.415 175.328 -0.064 0.000 1.097 250 H CA 1.366 57.382 56.048 -0.055 0.000 1.285 250 H CB -0.263 29.478 29.762 -0.035 0.000 1.368 250 H HN 0.144 nan 8.280 nan 0.000 0.495 251 K N 0.076 120.503 120.400 0.045 0.000 2.026 251 K HA -0.067 4.255 4.320 0.002 0.000 0.208 251 K C 2.358 178.928 176.600 -0.051 0.000 1.048 251 K CA 1.304 57.586 56.287 -0.008 0.000 0.929 251 K CB -0.138 32.344 32.500 -0.030 0.000 0.713 251 K HN 0.020 nan 8.250 nan 0.000 0.439 252 V N 1.769 121.598 119.914 -0.141 0.000 2.295 252 V HA -0.242 3.879 4.120 0.002 0.000 0.246 252 V C 2.237 178.285 176.094 -0.077 0.000 1.049 252 V CA 1.422 63.606 62.300 -0.192 0.000 1.024 252 V CB -0.477 31.033 31.823 -0.522 0.000 0.648 252 V HN 0.223 nan 8.190 nan 0.000 0.447 253 L N 0.572 121.765 121.223 -0.050 0.000 2.012 253 L HA -0.197 4.145 4.340 0.002 0.000 0.210 253 L C 2.191 179.074 176.870 0.022 0.000 1.073 253 L CA 2.062 56.905 54.840 0.005 0.000 0.748 253 L CB -1.059 41.023 42.059 0.039 0.000 0.891 253 L HN 0.345 nan 8.230 nan 0.000 0.431 254 D N -0.872 119.541 120.400 0.021 0.000 2.182 254 D HA -0.201 4.440 4.640 0.002 0.000 0.201 254 D C 2.178 178.498 176.300 0.032 0.000 0.986 254 D CA 1.309 55.322 54.000 0.021 0.000 0.847 254 D CB -0.016 40.793 40.800 0.014 0.000 0.942 254 D HN 0.304 nan 8.370 nan 0.000 0.467 255 L N 1.371 122.616 121.223 0.037 0.000 2.005 255 L HA -0.111 4.230 4.340 0.002 0.000 0.207 255 L C 2.217 179.136 176.870 0.082 0.000 1.072 255 L CA 1.719 56.601 54.840 0.071 0.000 0.744 255 L CB -0.436 41.675 42.059 0.087 0.000 0.895 255 L HN -0.199 nan 8.230 nan 0.000 0.433 256 K N -0.643 119.799 120.400 0.069 0.000 2.113 256 K HA -0.239 4.083 4.320 0.002 0.000 0.208 256 K C 1.887 178.526 176.600 0.064 0.000 1.047 256 K CA 1.817 58.147 56.287 0.071 0.000 0.928 256 K CB -0.115 32.421 32.500 0.059 0.000 0.716 256 K HN 0.425 nan 8.250 nan 0.000 0.446 257 N N 0.594 119.329 118.700 0.057 0.000 2.142 257 N HA -0.141 4.600 4.740 0.002 0.000 0.186 257 N C 1.812 177.356 175.510 0.057 0.000 1.023 257 N CA 1.018 54.107 53.050 0.065 0.000 0.852 257 N CB -0.235 38.287 38.487 0.058 0.000 0.998 257 N HN 0.140 nan 8.380 nan 0.000 0.424 258 R N 0.821 121.348 120.500 0.044 0.000 2.081 258 R HA 0.103 4.445 4.340 0.002 0.000 0.235 258 R C 2.150 178.455 176.300 0.009 0.000 1.131 258 R CA 0.920 57.035 56.100 0.026 0.000 0.960 258 R CB -0.298 30.032 30.300 0.049 0.000 0.856 258 R HN 0.237 nan 8.270 nan 0.000 0.436 259 I N -0.134 120.461 120.570 0.042 0.000 2.406 259 I HA -0.164 4.008 4.170 0.002 0.000 0.249 259 I C 1.832 177.953 176.117 0.006 0.000 1.122 259 I CA 1.128 62.446 61.300 0.031 0.000 1.431 259 I CB -0.219 37.831 38.000 0.083 0.000 1.087 259 I HN 0.238 nan 8.210 nan 0.000 0.424 260 E N 1.134 121.357 120.200 0.038 0.000 2.106 260 E HA -0.178 4.173 4.350 0.002 0.000 0.192 260 E C 2.360 179.001 176.600 0.068 0.000 0.984 260 E CA 1.157 57.588 56.400 0.052 0.000 0.806 260 E CB -0.121 29.614 29.700 0.059 0.000 0.750 260 E HN 0.490 nan 8.360 nan 0.000 0.458 261 A N 1.636 124.495 122.820 0.065 0.000 1.877 261 A HA -0.235 4.086 4.320 0.002 0.000 0.216 261 A C 2.379 179.883 177.584 -0.133 0.000 1.186 261 A CA 2.132 54.184 52.037 0.024 0.000 0.620 261 A CB -0.736 18.241 19.000 -0.039 0.000 0.822 261 A HN 0.346 nan 8.150 nan 0.000 0.443 262 S N -0.481 115.064 115.700 -0.259 0.000 2.382 262 S HA -0.121 4.351 4.470 0.002 0.000 0.228 262 S C 1.786 176.016 174.600 -0.617 0.000 1.027 262 S CA 1.452 59.266 58.200 -0.644 0.000 0.991 262 S CB -0.943 61.752 63.200 -0.842 0.000 0.823 262 S HN 0.247 nan 8.310 nan 0.000 0.469 263 V N 1.808 121.609 119.914 -0.187 0.000 2.287 263 V HA -0.150 3.971 4.120 0.002 0.000 0.248 263 V C 2.732 178.878 176.094 0.086 0.000 1.053 263 V CA 1.825 64.174 62.300 0.081 0.000 1.027 263 V CB -0.811 31.083 31.823 0.119 0.000 0.646 263 V HN 0.489 nan 8.190 nan 0.000 0.447 264 V N -0.106 119.836 119.914 0.048 0.000 2.332 264 V HA -0.260 3.862 4.120 0.002 0.000 0.248 264 V C 2.324 178.448 176.094 0.051 0.000 1.055 264 V CA 1.808 64.158 62.300 0.083 0.000 1.038 264 V CB -0.589 31.334 31.823 0.166 0.000 0.651 264 V HN 0.388 nan 8.190 nan 0.000 0.450 265 I N -1.091 119.450 120.570 -0.049 0.000 2.151 265 I HA -0.249 3.922 4.170 0.002 0.000 0.243 265 I C 2.449 178.616 176.117 0.083 0.000 1.080 265 I CA 1.997 63.254 61.300 -0.072 0.000 1.339 265 I CB -1.029 36.819 38.000 -0.254 0.000 1.039 265 I HN 0.432 nan 8.210 nan 0.000 0.409 266 W N 1.259 122.605 121.300 0.077 0.000 2.407 266 W HA -0.117 4.544 4.660 0.002 0.000 0.305 266 W C 2.766 179.319 176.519 0.056 0.000 1.196 266 W CA 1.640 59.033 57.345 0.081 0.000 1.311 266 W CB -1.254 28.269 29.460 0.104 0.000 1.135 266 W HN 0.134 nan 8.180 nan 0.000 0.514 267 K N 0.921 121.488 120.400 0.279 0.000 2.633 267 K HA -0.106 4.216 4.320 0.002 0.000 0.193 267 K C 1.779 178.451 176.600 0.121 0.000 1.033 267 K CA 1.653 58.038 56.287 0.163 0.000 0.980 267 K CB -0.750 31.826 32.500 0.127 0.000 0.800 267 K HN 0.340 nan 8.250 nan 0.000 0.493 268 R N -1.156 119.424 120.500 0.134 0.000 2.435 268 R HA 0.138 4.479 4.340 0.002 0.000 0.221 268 R C 1.489 177.846 176.300 0.094 0.000 0.885 268 R CA 0.706 56.863 56.100 0.095 0.000 1.018 268 R CB 0.383 30.729 30.300 0.078 0.000 1.259 268 R HN 0.358 nan 8.270 nan 0.000 0.597 289 E N 1.207 121.190 120.200 -0.362 0.000 2.273 289 E HA -0.058 4.294 4.350 0.002 0.000 0.198 289 E C 1.801 178.194 176.600 -0.345 0.000 1.002 289 E CA 1.438 57.673 56.400 -0.276 0.000 0.828 289 E CB -0.039 29.555 29.700 -0.176 0.000 0.747 289 E HN 0.534 nan 8.360 nan 0.000 0.491 290 L N -0.090 120.809 121.223 -0.540 0.000 2.027 290 L HA -0.182 4.159 4.340 0.002 0.000 0.206 290 L C 1.831 178.429 176.870 -0.453 0.000 1.074 290 L CA 1.364 55.897 54.840 -0.512 0.000 0.745 290 L CB -0.154 41.519 42.059 -0.644 0.000 0.898 290 L HN 0.158 nan 8.230 nan 0.000 0.433 291 F N 0.290 119.958 119.950 -0.470 0.000 2.146 291 F HA -0.188 4.340 4.527 0.003 0.000 0.298 291 F C 2.573 178.119 175.800 -0.424 0.000 1.096 291 F CA 1.135 58.761 58.000 -0.622 0.000 1.275 291 F CB -1.111 37.201 39.000 -1.146 0.000 1.008 291 F HN 0.206 nan 8.300 nan 0.000 0.480 292 E N 0.696 120.771 120.200 -0.209 0.000 2.118 292 E HA -0.258 4.094 4.350 0.002 0.000 0.195 292 E C 2.304 178.914 176.600 0.016 0.000 0.992 292 E CA 1.751 58.184 56.400 0.056 0.000 0.804 292 E CB 0.040 29.758 29.700 0.031 0.000 0.741 292 E HN 0.530 nan 8.360 nan 0.000 0.458 293 E N 1.042 121.191 120.200 -0.085 0.000 2.076 293 E HA -0.094 4.258 4.350 0.002 0.000 0.190 293 E C 1.923 178.467 176.600 -0.093 0.000 0.979 293 E CA 0.897 57.253 56.400 -0.074 0.000 0.807 293 E CB -0.455 29.187 29.700 -0.097 0.000 0.761 293 E HN 0.257 nan 8.360 nan 0.000 0.454 294 R N -0.134 120.245 120.500 -0.201 0.000 2.081 294 R HA 0.045 4.386 4.340 0.002 0.000 0.235 294 R C 2.799 178.954 176.300 -0.241 0.000 1.131 294 R CA 1.179 57.044 56.100 -0.392 0.000 0.960 294 R CB -0.346 29.430 30.300 -0.873 0.000 0.856 294 R HN 0.431 nan 8.270 nan 0.000 0.436 295 A N 1.389 124.152 122.820 -0.095 0.000 1.877 295 A HA -0.209 4.112 4.320 0.002 0.000 0.216 295 A C 1.908 179.514 177.584 0.036 0.000 1.186 295 A CA 1.476 53.527 52.037 0.024 0.000 0.620 295 A CB -0.389 18.750 19.000 0.233 0.000 0.822 295 A HN 0.312 nan 8.150 nan 0.000 0.443 296 E N -0.766 119.462 120.200 0.046 0.000 2.153 296 E HA -0.159 4.192 4.350 0.002 0.000 0.194 296 E C 2.183 178.807 176.600 0.041 0.000 0.988 296 E CA 1.625 58.053 56.400 0.047 0.000 0.811 296 E CB -0.300 29.425 29.700 0.042 0.000 0.746 296 E HN 0.849 nan 8.360 nan 0.000 0.466 297 T N -0.991 113.583 114.554 0.034 0.000 2.995 297 T HA -0.052 4.300 4.350 0.002 0.000 0.269 297 T C 1.840 176.590 174.700 0.084 0.000 1.091 297 T CA 0.577 62.715 62.100 0.064 0.000 1.128 297 T CB -0.186 68.740 68.868 0.097 0.000 0.891 297 T HN 0.055 nan 8.240 nan 0.000 0.492 298 I N 0.602 121.213 120.570 0.069 0.000 2.333 298 I HA 0.042 4.213 4.170 0.002 0.000 0.246 298 I C 2.444 178.620 176.117 0.097 0.000 1.106 298 I CA 0.851 62.199 61.300 0.079 0.000 1.411 298 I CB -0.266 37.732 38.000 -0.003 0.000 1.082 298 I HN 0.194 nan 8.210 nan 0.000 0.420 299 L N -0.123 121.148 121.223 0.080 0.000 2.131 299 L HA -0.188 4.154 4.340 0.002 0.000 0.210 299 L C 2.556 179.473 176.870 0.078 0.000 1.092 299 L CA 0.869 55.759 54.840 0.083 0.000 0.759 299 L CB -0.661 41.439 42.059 0.069 0.000 0.903 299 L HN 0.106 nan 8.230 nan 0.000 0.435 300 V N 0.035 119.989 119.914 0.066 0.000 2.307 300 V HA -0.266 3.855 4.120 0.002 0.000 0.245 300 V C 2.401 178.529 176.094 0.056 0.000 1.045 300 V CA 1.520 63.853 62.300 0.054 0.000 1.024 300 V CB -0.289 31.561 31.823 0.045 0.000 0.651 300 V HN 0.348 nan 8.190 nan 0.000 0.449 301 L N -0.747 120.516 121.223 0.067 0.000 2.093 301 L HA -0.157 4.184 4.340 0.002 0.000 0.208 301 L C 2.411 179.330 176.870 0.082 0.000 1.085 301 L CA 1.440 56.316 54.840 0.060 0.000 0.755 301 L CB -0.538 41.563 42.059 0.069 0.000 0.904 301 L HN 0.331 nan 8.230 nan 0.000 0.435 302 L N -0.290 121.015 121.223 0.138 0.000 2.127 302 L HA -0.253 4.089 4.340 0.002 0.000 0.211 302 L C 2.642 179.616 176.870 0.174 0.000 1.089 302 L CA 1.343 56.312 54.840 0.216 0.000 0.757 302 L CB -0.473 41.708 42.059 0.203 0.000 0.899 302 L HN 0.271 nan 8.230 nan 0.000 0.434 303 K N -0.369 120.092 120.400 0.102 0.000 2.103 303 K HA -0.177 4.144 4.320 0.002 0.000 0.204 303 K C 2.521 179.144 176.600 0.037 0.000 1.052 303 K CA 1.535 57.865 56.287 0.072 0.000 0.945 303 K CB -0.153 32.378 32.500 0.051 0.000 0.722 303 K HN 0.414 nan 8.250 nan 0.000 0.443 304 Q N 1.810 121.617 119.800 0.012 0.000 2.020 304 Q HA -0.133 4.209 4.340 0.002 0.000 0.198 304 Q C 1.875 177.814 176.000 -0.101 0.000 0.974 304 Q CA 1.633 57.417 55.803 -0.031 0.000 0.829 304 Q CB -0.411 28.309 28.738 -0.031 0.000 0.894 304 Q HN 0.287 nan 8.270 nan 0.000 0.433 305 K N -1.446 118.852 120.400 -0.171 0.000 2.062 305 K HA 0.075 4.396 4.320 0.002 0.000 0.205 305 K C -0.164 175.978 176.600 -0.764 0.000 1.051 305 K CA 0.920 56.910 56.287 -0.494 0.000 0.941 305 K CB 0.201 32.333 32.500 -0.614 0.000 0.719 305 K HN 0.493 nan 8.250 nan 0.000 0.440 306 F N 1.424 121.387 119.950 0.022 0.000 2.523 306 F HA 0.263 4.792 4.527 0.002 0.000 0.322 306 F C -2.355 173.455 175.800 0.016 0.000 1.361 306 F CA -2.477 55.533 58.000 0.018 0.000 1.151 306 F CB 0.813 39.825 39.000 0.020 0.000 1.391 306 F HN -0.131 nan 8.300 nan 0.000 0.566 307 P HA 0.236 nan 4.420 nan 0.000 0.274 307 P C 0.878 178.230 177.300 0.085 0.000 1.231 307 P CA 0.416 63.564 63.100 0.079 0.000 0.790 307 P CB 1.418 33.143 31.700 0.042 0.000 0.951 308 G N 0.795 109.627 108.800 0.054 0.000 2.143 308 G HA2 -0.219 3.742 3.960 0.002 0.000 0.249 308 G HA3 -0.219 3.742 3.960 0.002 0.000 0.249 308 G C -0.109 174.802 174.900 0.018 0.000 0.981 308 G CA 0.263 45.371 45.100 0.014 0.000 0.665 308 G HN 0.752 nan 8.290 nan 0.000 0.528 309 L N -0.426 120.831 121.223 0.056 0.000 2.350 309 L HA 0.855 5.196 4.340 0.002 0.000 0.275 309 L C -1.561 175.323 176.870 0.023 0.000 1.099 309 L CA -1.942 52.925 54.840 0.044 0.000 0.808 309 L CB 0.500 42.600 42.059 0.069 0.000 1.149 309 L HN -0.099 nan 8.230 nan 0.000 0.442 310 P HA 0.032 nan 4.420 nan 0.000 0.269 310 P C -1.022 176.289 177.300 0.017 0.000 1.205 310 P CA -0.037 63.070 63.100 0.012 0.000 0.780 310 P CB 0.327 32.041 31.700 0.023 0.000 0.858 311 Q N 0.367 120.174 119.800 0.012 0.000 2.369 311 Q HA 0.169 4.510 4.340 0.002 0.000 0.295 311 Q C 0.593 176.603 176.000 0.017 0.000 1.075 311 Q CA 0.505 56.315 55.803 0.012 0.000 0.941 311 Q CB -0.094 28.649 28.738 0.008 0.000 1.260 311 Q HN 0.520 nan 8.270 nan 0.000 0.417 312 S N 0.193 115.902 115.700 0.015 0.000 2.669 312 S HA 0.256 4.728 4.470 0.002 0.000 0.270 312 S C 0.806 175.419 174.600 0.021 0.000 1.225 312 S CA -0.308 57.905 58.200 0.021 0.000 0.991 312 S CB 1.304 64.516 63.200 0.019 0.000 0.987 312 S HN 0.547 nan 8.310 nan 0.000 0.552 313 S N 0.607 116.337 115.700 0.050 0.000 2.365 313 S HA -0.130 4.341 4.470 0.002 0.000 0.225 313 S C 1.743 176.362 174.600 0.031 0.000 1.039 313 S CA 1.248 59.499 58.200 0.084 0.000 1.033 313 S CB -0.795 62.505 63.200 0.167 0.000 0.887 313 S HN 0.620 nan 8.310 nan 0.000 0.447 314 L N 1.945 123.122 121.223 -0.077 0.000 2.017 314 L HA -0.185 4.156 4.340 0.002 0.000 0.208 314 L C 1.913 178.657 176.870 -0.211 0.000 1.073 314 L CA 1.997 56.601 54.840 -0.394 0.000 0.745 314 L CB -0.972 40.823 42.059 -0.440 0.000 0.894 314 L HN 0.283 nan 8.230 nan 0.000 0.432 315 D N 0.215 120.556 120.400 -0.098 0.000 2.103 315 D HA -0.248 4.393 4.640 0.002 0.000 0.190 315 D C 2.191 178.478 176.300 -0.022 0.000 0.997 315 D CA 1.838 55.809 54.000 -0.047 0.000 0.833 315 D CB -0.230 40.559 40.800 -0.019 0.000 0.961 315 D HN 0.420 nan 8.370 nan 0.000 0.447 316 I N 0.652 121.219 120.570 -0.005 0.000 2.264 316 I HA -0.250 3.922 4.170 0.002 0.000 0.248 316 I C 2.622 178.761 176.117 0.036 0.000 1.111 316 I CA 0.764 62.072 61.300 0.013 0.000 1.382 316 I CB -0.214 37.800 38.000 0.022 0.000 1.060 316 I HN -0.087 nan 8.210 nan 0.000 0.418 317 S N 0.386 116.124 115.700 0.063 0.000 2.368 317 S HA -0.158 4.313 4.470 0.002 0.000 0.224 317 S C 2.018 176.738 174.600 0.200 0.000 1.029 317 S CA 1.311 59.619 58.200 0.180 0.000 0.988 317 S CB -0.032 63.260 63.200 0.154 0.000 0.838 317 S HN 0.320 nan 8.310 nan 0.000 0.462 318 K N 0.506 120.940 120.400 0.057 0.000 2.032 318 K HA -0.052 4.269 4.320 0.002 0.000 0.209 318 K C 1.959 178.601 176.600 0.070 0.000 1.048 318 K CA 1.714 58.035 56.287 0.056 0.000 0.927 318 K CB -0.332 32.163 32.500 -0.008 0.000 0.712 318 K HN 0.403 nan 8.250 nan 0.000 0.441 319 I N 0.987 121.575 120.570 0.030 0.000 2.252 319 I HA -0.286 3.885 4.170 0.002 0.000 0.245 319 I C 2.765 178.861 176.117 -0.034 0.000 1.102 319 I CA 1.119 62.422 61.300 0.006 0.000 1.385 319 I CB -0.269 37.730 38.000 -0.002 0.000 1.064 319 I HN 0.266 nan 8.210 nan 0.000 0.414 320 Q N 0.787 120.536 119.800 -0.086 0.000 2.077 320 Q HA -0.215 4.126 4.340 0.002 0.000 0.206 320 Q C 1.423 177.169 176.000 -0.424 0.000 0.989 320 Q CA 2.041 57.649 55.803 -0.325 0.000 0.853 320 Q CB 0.006 28.427 28.738 -0.528 0.000 0.907 320 Q HN 0.492 nan 8.270 nan 0.000 0.418 321 F N -0.168 119.789 119.950 0.012 0.000 2.647 321 F HA 0.200 4.728 4.527 0.002 0.000 0.300 321 F C 0.055 175.863 175.800 0.013 0.000 1.106 321 F CA -0.688 57.321 58.000 0.015 0.000 1.313 321 F CB 0.217 39.229 39.000 0.020 0.000 1.007 321 F HN -0.004 nan 8.300 nan 0.000 0.536 322 N N 1.324 120.097 118.700 0.122 0.000 2.411 322 N HA 0.062 4.803 4.740 0.002 0.000 0.259 322 N C 0.884 176.432 175.510 0.065 0.000 1.103 322 N CA 0.074 53.177 53.050 0.088 0.000 0.954 322 N CB 0.673 39.196 38.487 0.059 0.000 1.085 322 N HN -0.074 nan 8.380 nan 0.000 0.485 323 K N 1.471 121.911 120.400 0.067 0.000 2.361 323 K HA -0.007 4.314 4.320 0.002 0.000 0.196 323 K C -0.201 176.423 176.600 0.040 0.000 1.039 323 K CA 0.208 56.525 56.287 0.051 0.000 1.001 323 K CB -0.007 32.524 32.500 0.052 0.000 0.795 323 K HN 0.626 nan 8.250 nan 0.000 0.495 324 D N 2.124 122.549 120.400 0.041 0.000 2.342 324 D HA -0.010 4.632 4.640 0.002 0.000 0.260 324 D C 1.165 177.487 176.300 0.036 0.000 1.278 324 D CA 0.008 54.030 54.000 0.037 0.000 0.910 324 D CB 1.081 41.903 40.800 0.037 0.000 1.079 324 D HN -0.256 nan 8.370 nan 0.000 0.496 325 V N 4.779 124.714 119.914 0.034 0.000 2.287 325 V HA -0.221 3.901 4.120 0.002 0.000 0.248 325 V C 2.562 178.678 176.094 0.037 0.000 1.053 325 V CA 2.163 64.484 62.300 0.036 0.000 1.027 325 V CB -0.770 31.074 31.823 0.036 0.000 0.646 325 V HN 0.731 nan 8.190 nan 0.000 0.447 326 G N -0.891 107.931 108.800 0.036 0.000 2.476 326 G HA2 -0.312 3.649 3.960 0.002 0.000 0.218 326 G HA3 -0.312 3.649 3.960 0.002 0.000 0.218 326 G C 1.513 176.439 174.900 0.043 0.000 1.164 326 G CA 1.074 46.196 45.100 0.037 0.000 0.768 326 G HN 0.575 nan 8.290 nan 0.000 0.560 327 Q N 0.089 119.915 119.800 0.042 0.000 2.123 327 Q HA 0.144 4.486 4.340 0.002 0.000 0.199 327 Q C 3.036 179.065 176.000 0.049 0.000 0.966 327 Q CA 0.875 56.705 55.803 0.045 0.000 0.845 327 Q CB -0.220 28.542 28.738 0.040 0.000 0.907 327 Q HN 0.473 nan 8.270 nan 0.000 0.439 328 A N 0.648 123.495 122.820 0.045 0.000 1.865 328 A HA -0.179 4.142 4.320 0.002 0.000 0.217 328 A C 2.350 179.968 177.584 0.057 0.000 1.191 328 A CA 1.649 53.713 52.037 0.045 0.000 0.623 328 A CB -0.897 18.125 19.000 0.037 0.000 0.826 328 A HN 0.214 nan 8.150 nan 0.000 0.444 329 V N -0.124 119.823 119.914 0.054 0.000 2.343 329 V HA -0.255 3.866 4.120 0.002 0.000 0.247 329 V C 2.557 178.718 176.094 0.111 0.000 1.051 329 V CA 1.899 64.235 62.300 0.060 0.000 1.036 329 V CB -0.770 31.068 31.823 0.025 0.000 0.654 329 V HN 0.557 nan 8.190 nan 0.000 0.451 330 L N -0.227 121.056 121.223 0.099 0.000 2.012 330 L HA -0.183 4.158 4.340 0.002 0.000 0.210 330 L C 2.819 179.760 176.870 0.118 0.000 1.073 330 L CA 1.884 56.795 54.840 0.118 0.000 0.748 330 L CB -0.486 41.622 42.059 0.081 0.000 0.891 330 L HN 0.381 nan 8.230 nan 0.000 0.431 331 E N -0.032 120.221 120.200 0.089 0.000 2.047 331 E HA -0.194 4.158 4.350 0.002 0.000 0.191 331 E C 2.235 178.890 176.600 0.092 0.000 0.987 331 E CA 1.757 58.201 56.400 0.074 0.000 0.799 331 E CB 0.042 29.774 29.700 0.053 0.000 0.752 331 E HN 0.535 nan 8.360 nan 0.000 0.449 332 S N -0.301 115.467 115.700 0.112 0.000 2.387 332 S HA -0.143 4.329 4.470 0.002 0.000 0.226 332 S C 2.157 176.885 174.600 0.213 0.000 1.026 332 S CA 0.847 59.125 58.200 0.131 0.000 0.972 332 S CB -0.759 62.508 63.200 0.112 0.000 0.814 332 S HN 0.312 nan 8.310 nan 0.000 0.477 333 Y N 3.756 124.099 120.300 0.071 0.000 2.163 333 Y HA -0.110 4.441 4.550 0.001 0.000 0.288 333 Y C 2.856 178.816 175.900 0.101 0.000 1.136 333 Y CA 1.041 59.197 58.100 0.094 0.000 1.147 333 Y CB -1.086 37.415 38.460 0.068 0.000 0.987 333 Y HN 0.483 nan 8.280 nan 0.000 0.509 334 S N 0.299 116.036 115.700 0.062 0.000 2.359 334 S HA -0.306 4.166 4.470 0.002 0.000 0.224 334 S C 2.220 176.821 174.600 0.002 0.000 1.035 334 S CA 1.471 59.655 58.200 -0.026 0.000 1.018 334 S CB -0.812 62.395 63.200 0.013 0.000 0.876 334 S HN 0.545 nan 8.310 nan 0.000 0.448 335 R N 1.813 122.343 120.500 0.050 0.000 2.080 335 R HA -0.135 4.207 4.340 0.002 0.000 0.236 335 R C 2.445 178.785 176.300 0.066 0.000 1.137 335 R CA 2.019 58.150 56.100 0.051 0.000 0.943 335 R CB -0.751 29.585 30.300 0.059 0.000 0.846 335 R HN 0.676 nan 8.270 nan 0.000 0.431 336 I N -1.251 119.390 120.570 0.119 0.000 2.394 336 I HA -0.126 4.046 4.170 0.002 0.000 0.251 336 I C 1.942 178.138 176.117 0.132 0.000 1.136 336 I CA 1.358 62.762 61.300 0.175 0.000 1.425 336 I CB -0.337 37.840 38.000 0.296 0.000 1.079 336 I HN 0.134 nan 8.210 nan 0.000 0.425 337 L N 0.878 122.126 121.223 0.042 0.000 2.056 337 L HA -0.168 4.173 4.340 0.002 0.000 0.207 337 L C 2.835 179.679 176.870 -0.044 0.000 1.078 337 L CA 1.975 56.785 54.840 -0.050 0.000 0.749 337 L CB -0.733 41.211 42.059 -0.190 0.000 0.901 337 L HN 0.496 nan 8.230 nan 0.000 0.433 338 E N 0.220 120.408 120.200 -0.019 0.000 2.118 338 E HA -0.274 4.078 4.350 0.002 0.000 0.195 338 E C 2.181 178.797 176.600 0.026 0.000 0.992 338 E CA 1.828 58.228 56.400 0.000 0.000 0.804 338 E CB 0.040 29.744 29.700 0.006 0.000 0.741 338 E HN 0.479 nan 8.360 nan 0.000 0.458 339 S N 0.102 115.821 115.700 0.032 0.000 2.446 339 S HA -0.088 4.384 4.470 0.002 0.000 0.225 339 S C 2.040 176.673 174.600 0.054 0.000 1.016 339 S CA 0.530 58.763 58.200 0.056 0.000 0.943 339 S CB -0.166 63.064 63.200 0.050 0.000 0.786 339 S HN 0.327 nan 8.310 nan 0.000 0.508 340 L N 2.220 123.418 121.223 -0.043 0.000 2.093 340 L HA 0.258 4.599 4.340 0.002 0.000 0.208 340 L C 2.614 179.382 176.870 -0.169 0.000 1.085 340 L CA 1.655 56.347 54.840 -0.246 0.000 0.755 340 L CB -1.302 40.375 42.059 -0.636 0.000 0.904 340 L HN 0.358 nan 8.230 nan 0.000 0.435 341 A N -1.014 121.751 122.820 -0.092 0.000 1.883 341 A HA -0.316 4.005 4.320 0.002 0.000 0.217 341 A C 2.338 179.913 177.584 -0.014 0.000 1.186 341 A CA 1.970 53.973 52.037 -0.057 0.000 0.624 341 A CB -1.357 17.626 19.000 -0.029 0.000 0.822 341 A HN 0.646 nan 8.150 nan 0.000 0.444 342 Y N 1.086 121.340 120.300 -0.076 0.000 2.165 342 Y HA -0.218 4.333 4.550 0.002 0.000 0.286 342 Y C 2.691 178.547 175.900 -0.073 0.000 1.155 342 Y CA 2.375 60.438 58.100 -0.061 0.000 1.164 342 Y CB -0.674 37.763 38.460 -0.038 0.000 0.978 342 Y HN 0.314 nan 8.280 nan 0.000 0.513 343 T N -0.230 114.356 114.554 0.054 0.000 2.622 343 T HA -0.217 4.134 4.350 0.002 0.000 0.266 343 T C 1.992 176.598 174.700 -0.156 0.000 1.047 343 T CA 2.187 64.265 62.100 -0.036 0.000 1.159 343 T CB -0.798 68.064 68.868 -0.009 0.000 0.863 343 T HN 0.215 nan 8.240 nan 0.000 0.422 344 V N 1.386 121.209 119.914 -0.150 0.000 2.332 344 V HA -0.224 3.898 4.120 0.002 0.000 0.248 344 V C 2.430 178.420 176.094 -0.174 0.000 1.055 344 V CA 1.959 64.171 62.300 -0.147 0.000 1.038 344 V CB -0.656 31.100 31.823 -0.111 0.000 0.651 344 V HN 0.454 nan 8.190 nan 0.000 0.450 345 M N -0.131 119.347 119.600 -0.203 0.000 2.108 345 M HA -0.199 4.282 4.480 0.002 0.000 0.261 345 M C 2.324 178.429 176.300 -0.324 0.000 1.066 345 M CA 2.150 57.303 55.300 -0.246 0.000 1.107 345 M CB -0.139 32.300 32.600 -0.268 0.000 1.356 345 M HN 0.368 nan 8.290 nan 0.000 0.406 346 S N -0.110 115.336 115.700 -0.423 0.000 2.371 346 S HA -0.055 4.417 4.470 0.002 0.000 0.224 346 S C 1.780 176.211 174.600 -0.281 0.000 1.029 346 S CA 0.707 58.664 58.200 -0.405 0.000 0.978 346 S CB -0.285 62.647 63.200 -0.447 0.000 0.833 346 S HN 0.436 nan 8.310 nan 0.000 0.466 347 R N 1.279 121.633 120.500 -0.244 0.000 2.094 347 R HA -0.041 4.301 4.340 0.002 0.000 0.239 347 R C 2.171 178.297 176.300 -0.290 0.000 1.137 347 R CA 1.302 57.269 56.100 -0.221 0.000 0.943 347 R CB -1.261 28.919 30.300 -0.199 0.000 0.850 347 R HN 0.444 nan 8.270 nan 0.000 0.433 348 I N 0.710 121.105 120.570 -0.293 0.000 2.163 348 I HA -0.277 3.894 4.170 0.002 0.000 0.243 348 I C 2.536 178.461 176.117 -0.320 0.000 1.085 348 I CA 1.643 62.751 61.300 -0.320 0.000 1.347 348 I CB -0.354 37.511 38.000 -0.224 0.000 1.044 348 I HN 0.123 nan 8.210 nan 0.000 0.408 349 E N 0.183 120.219 120.200 -0.273 0.000 2.153 349 E HA -0.218 4.133 4.350 0.002 0.000 0.194 349 E C 1.664 178.153 176.600 -0.185 0.000 0.988 349 E CA 1.300 57.560 56.400 -0.233 0.000 0.811 349 E CB -0.402 29.165 29.700 -0.222 0.000 0.746 349 E HN 0.518 nan 8.360 nan 0.000 0.466 350 D N -0.298 119.980 120.400 -0.204 0.000 2.178 350 D HA -0.083 4.558 4.640 0.002 0.000 0.202 350 D C 2.002 178.186 176.300 -0.192 0.000 0.974 350 D CA 1.002 54.914 54.000 -0.147 0.000 0.841 350 D CB -0.203 40.505 40.800 -0.153 0.000 0.953 350 D HN 0.272 nan 8.370 nan 0.000 0.478 351 V N 1.025 120.737 119.914 -0.337 0.000 2.307 351 V HA -0.174 3.947 4.120 0.002 0.000 0.245 351 V C 2.639 178.555 176.094 -0.297 0.000 1.045 351 V CA 1.027 63.061 62.300 -0.444 0.000 1.024 351 V CB -0.478 30.874 31.823 -0.785 0.000 0.651 351 V HN 0.171 nan 8.190 nan 0.000 0.449 352 L N -1.228 119.835 121.223 -0.267 0.000 2.191 352 L HA -0.187 4.154 4.340 0.002 0.000 0.212 352 L C 2.466 179.285 176.870 -0.084 0.000 1.103 352 L CA 1.674 56.392 54.840 -0.204 0.000 0.769 352 L CB -0.566 41.309 42.059 -0.307 0.000 0.908 352 L HN 0.443 nan 8.230 nan 0.000 0.438 353 Y N 0.789 120.978 120.300 -0.184 0.000 2.243 353 Y HA -0.218 4.334 4.550 0.002 0.000 0.293 353 Y C 2.901 178.723 175.900 -0.130 0.000 1.124 353 Y CA 1.777 59.795 58.100 -0.136 0.000 1.159 353 Y CB -0.355 38.024 38.460 -0.135 0.000 1.008 353 Y HN 0.212 nan 8.280 nan 0.000 0.527 354 T N -2.362 112.037 114.554 -0.257 0.000 2.951 354 T HA -0.125 4.226 4.350 0.002 0.000 0.268 354 T C 1.661 176.198 174.700 -0.271 0.000 1.073 354 T CA 1.386 63.285 62.100 -0.335 0.000 1.134 354 T CB -0.528 68.183 68.868 -0.262 0.000 0.884 354 T HN 0.397 nan 8.240 nan 0.000 0.479 355 D N 1.224 121.498 120.400 -0.210 0.000 2.117 355 D HA -0.097 4.544 4.640 0.002 0.000 0.197 355 D C 2.193 178.414 176.300 -0.132 0.000 0.987 355 D CA 1.601 55.515 54.000 -0.143 0.000 0.829 355 D CB -0.727 40.013 40.800 -0.100 0.000 0.961 355 D HN 0.369 nan 8.370 nan 0.000 0.460 356 T N 0.010 114.469 114.554 -0.158 0.000 2.652 356 T HA -0.135 4.216 4.350 0.002 0.000 0.267 356 T C 2.036 176.626 174.700 -0.183 0.000 1.039 356 T CA 1.151 63.166 62.100 -0.142 0.000 1.153 356 T CB -0.414 68.379 68.868 -0.127 0.000 0.863 356 T HN 0.143 nan 8.240 nan 0.000 0.428 357 L N 0.498 121.541 121.223 -0.300 0.000 2.083 357 L HA -0.083 4.259 4.340 0.002 0.000 0.209 357 L C 2.846 179.618 176.870 -0.163 0.000 1.083 357 L CA 1.179 55.862 54.840 -0.262 0.000 0.752 357 L CB -0.474 41.367 42.059 -0.363 0.000 0.899 357 L HN 0.239 nan 8.230 nan 0.000 0.433 358 A N -0.814 121.916 122.820 -0.150 0.000 2.015 358 A HA -0.120 4.201 4.320 0.002 0.000 0.219 358 A C 2.030 179.577 177.584 -0.062 0.000 1.163 358 A CA 1.180 53.158 52.037 -0.097 0.000 0.646 358 A CB -0.286 18.659 19.000 -0.092 0.000 0.806 358 A HN 0.257 nan 8.150 nan 0.000 0.448 359 L N -0.503 120.682 121.223 -0.063 0.000 2.102 359 L HA 0.072 4.414 4.340 0.002 0.000 0.202 359 L C 2.695 179.542 176.870 -0.038 0.000 1.076 359 L CA 2.074 56.891 54.840 -0.038 0.000 0.761 359 L CB -1.214 40.827 42.059 -0.030 0.000 0.921 359 L HN 0.468 nan 8.230 nan 0.000 0.444 360 K N -0.287 120.082 120.400 -0.052 0.000 2.260 360 K HA 0.629 4.950 4.320 0.002 0.000 0.191 360 K C 0.782 177.356 176.600 -0.044 0.000 1.076 360 K CA 1.424 57.685 56.287 -0.045 0.000 1.077 360 K CB -0.981 31.488 32.500 -0.050 0.000 1.423 360 K HN 0.368 nan 8.250 nan 0.000 0.462 361 Q N 0.000 119.769 119.800 -0.052 0.000 2.315 361 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 361 Q CA 0.000 nan 55.803 nan 0.000 1.022 361 Q CB 0.000 nan 28.738 nan 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481