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 3eym_1_C DATA FIRST_RESID 9 DATA SEQUENCE STATLCLGHH AVPNGTLVKT ITDDQIEVTN ATELVQSSST GKIcNNPHRI DATA SEQUENCE LDGIDcTLID ALLGDPHcDV FQNETWDLFV ERSKAFSNcY PYDVPDYASL DATA SEQUENCE RSLVASSGTL EFITEGFTWT GVTQNGGSNA cKRGPGSGFF SRLNWLTKSG DATA SEQUENCE STYPVLNVTM PNNDNFDKLY IWGIHHPSTN QEQTSLYVQA SGRVTVSTRR DATA SEQUENCE SQQTIIPNIG SRPWVRGLSS RISIYWTIVK PGDVLVINSN GNLIAPRGYF DATA SEQUENCE KMRTGKSSIM RSDAPIDTcI SEcITPNGSI PNDKPFQNVN KITYGAcPKY DATA SEQUENCE VKQNTLKLAT GMRNVPEK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.600 174.600 0.000 0.000 1.055 9 S CA 0.000 58.200 58.200 0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 T N -0.574 113.980 114.554 0.000 0.000 2.838 10 T HA 0.983 5.333 4.350 -0.000 0.000 0.292 10 T C -0.566 174.134 174.700 0.000 0.000 1.113 10 T CA -0.536 61.564 62.100 0.000 0.000 1.008 10 T CB 1.746 70.614 68.868 0.000 0.000 1.259 10 T HN 1.181 nan 8.240 nan 0.000 0.520 11 A N 0.176 122.996 122.820 0.000 0.000 2.532 11 A HA 0.848 5.168 4.320 -0.000 0.000 0.290 11 A C -0.550 177.034 177.584 0.000 0.000 1.143 11 A CA -0.926 51.111 52.037 -0.000 0.000 0.728 11 A CB 1.593 20.593 19.000 -0.000 0.000 1.317 11 A HN 0.906 nan 8.150 nan 0.000 0.414 12 T N 1.179 115.733 114.554 -0.000 0.000 2.840 12 T HA 0.529 4.879 4.350 -0.000 0.000 0.287 12 T C -1.302 173.397 174.700 -0.000 0.000 0.991 12 T CA -0.134 61.966 62.100 -0.000 0.000 0.964 12 T CB 0.934 69.802 68.868 -0.001 0.000 0.954 12 T HN 0.576 nan 8.240 nan 0.000 0.438 13 L N 3.870 125.093 121.223 0.001 0.000 2.325 13 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 13 L C -0.970 175.901 176.870 0.001 0.000 1.004 13 L CA -0.361 54.479 54.840 0.001 0.000 0.823 13 L CB 0.520 42.580 42.059 0.002 0.000 1.236 13 L HN 0.765 nan 8.230 nan 0.000 0.415 14 C N 4.978 124.278 119.300 -0.000 0.000 2.411 14 C HA 0.699 5.159 4.460 -0.000 0.000 0.330 14 C C -0.133 174.858 174.990 0.002 0.000 1.224 14 C CA -0.909 58.109 59.018 0.000 0.000 1.770 14 C CB 1.147 28.884 27.740 -0.005 0.000 2.297 14 C HN 0.650 nan 8.230 nan 0.000 0.507 15 L N 2.477 123.704 121.223 0.008 0.000 2.331 15 L HA 0.897 5.237 4.340 -0.000 0.000 0.275 15 L C 0.670 177.551 176.870 0.017 0.000 1.022 15 L CA 0.706 55.556 54.840 0.016 0.000 0.812 15 L CB 1.463 43.537 42.059 0.025 0.000 1.257 15 L HN 0.978 nan 8.230 nan 0.000 0.435 16 G N -0.210 108.604 108.800 0.023 0.000 2.606 16 G HA2 0.623 4.583 3.960 -0.000 0.000 0.300 16 G HA3 0.623 4.583 3.960 -0.000 0.000 0.300 16 G C -1.982 172.952 174.900 0.057 0.000 1.360 16 G CA -0.507 44.589 45.100 -0.007 0.000 0.783 16 G HN 0.804 nan 8.290 nan 0.000 0.484 17 H N -1.635 117.467 119.070 0.054 0.000 2.980 17 H HA 0.735 5.291 4.556 -0.000 0.000 0.367 17 H C -0.220 175.206 175.328 0.163 0.000 1.206 17 H CA -1.004 55.103 56.048 0.098 0.000 1.126 17 H CB 1.096 30.919 29.762 0.101 0.000 1.838 17 H HN 0.809 nan 8.280 nan 0.000 0.552 18 H N 1.510 120.648 119.070 0.112 0.000 2.660 18 H HA 0.755 5.311 4.556 -0.000 0.000 0.374 18 H C -0.806 174.584 175.328 0.103 0.000 1.291 18 H CA -0.404 55.674 56.048 0.051 0.000 1.437 18 H CB 0.296 30.084 29.762 0.044 0.000 1.509 18 H HN 0.929 nan 8.280 nan 0.000 0.614 19 A N 0.707 123.487 122.820 -0.067 0.000 2.566 19 A HA 0.629 4.949 4.320 -0.000 0.000 0.292 19 A C -0.566 176.929 177.584 -0.149 0.000 1.112 19 A CA -0.153 51.796 52.037 -0.146 0.000 0.707 19 A CB 1.495 20.466 19.000 -0.048 0.000 1.302 19 A HN 1.078 nan 8.150 nan 0.000 0.409 20 V N -2.119 117.716 119.914 -0.132 0.000 3.074 20 V HA 0.810 4.930 4.120 -0.000 0.000 0.314 20 V C -2.543 173.525 176.094 -0.044 0.000 1.117 20 V CA -1.678 60.577 62.300 -0.075 0.000 1.014 20 V CB 1.541 33.318 31.823 -0.077 0.000 1.057 20 V HN 0.617 nan 8.190 nan 0.000 0.438 21 P HA 0.062 nan 4.420 nan 0.000 0.222 21 P C 0.163 177.454 177.300 -0.015 0.000 1.157 21 P CA 0.660 63.750 63.100 -0.017 0.000 0.816 21 P CB -0.086 31.608 31.700 -0.010 0.000 0.813 22 N N 0.844 119.535 118.700 -0.015 0.000 3.083 22 N HA 0.180 4.920 4.740 -0.000 0.000 0.260 22 N C 0.466 175.966 175.510 -0.016 0.000 1.163 22 N CA -0.335 52.708 53.050 -0.012 0.000 1.060 22 N CB -0.203 38.280 38.487 -0.006 0.000 1.345 22 N HN -0.117 nan 8.380 nan 0.000 0.515 23 G N 0.456 109.245 108.800 -0.019 0.000 2.667 23 G HA2 0.337 4.297 3.960 -0.000 0.000 0.250 23 G HA3 0.337 4.297 3.960 -0.000 0.000 0.250 23 G C -0.499 174.393 174.900 -0.013 0.000 1.212 23 G CA -0.086 45.001 45.100 -0.020 0.000 0.874 23 G HN 0.392 nan 8.290 nan 0.000 0.561 24 T N 0.568 115.115 114.554 -0.011 0.000 2.829 24 T HA 0.454 4.804 4.350 -0.000 0.000 0.280 24 T C 0.161 174.857 174.700 -0.006 0.000 0.999 24 T CA -0.426 61.670 62.100 -0.006 0.000 0.983 24 T CB 1.540 70.407 68.868 -0.002 0.000 0.968 24 T HN 0.308 nan 8.240 nan 0.000 0.446 25 L N 3.418 124.638 121.223 -0.005 0.000 2.349 25 L HA 0.653 4.993 4.340 -0.000 0.000 0.275 25 L C 0.277 177.145 176.870 -0.004 0.000 1.115 25 L CA -0.575 54.262 54.840 -0.005 0.000 0.820 25 L CB 0.748 42.803 42.059 -0.005 0.000 1.135 25 L HN 0.509 nan 8.230 nan 0.000 0.445 26 V N 0.434 120.346 119.914 -0.005 0.000 3.160 26 V HA 0.589 4.709 4.120 -0.000 0.000 0.310 26 V C -0.799 175.291 176.094 -0.005 0.000 1.181 26 V CA -1.203 61.095 62.300 -0.003 0.000 1.047 26 V CB 2.155 33.978 31.823 -0.001 0.000 1.068 26 V HN 0.635 nan 8.190 nan 0.000 0.441 27 K N 1.411 121.807 120.400 -0.005 0.000 2.182 27 K HA 0.737 5.057 4.320 -0.000 0.000 0.262 27 K C -0.180 176.416 176.600 -0.007 0.000 0.957 27 K CA -0.236 56.046 56.287 -0.008 0.000 0.842 27 K CB 2.012 34.504 32.500 -0.013 0.000 1.099 27 K HN 1.095 nan 8.250 nan 0.000 0.438 28 T N -1.731 112.818 114.554 -0.007 0.000 2.762 28 T HA 0.346 4.696 4.350 -0.000 0.000 0.272 28 T C 1.230 175.925 174.700 -0.008 0.000 0.982 28 T CA -0.888 61.208 62.100 -0.006 0.000 1.013 28 T CB 0.500 69.364 68.868 -0.006 0.000 1.309 28 T HN 0.232 nan 8.240 nan 0.000 0.572 29 I N 1.420 121.986 120.570 -0.007 0.000 2.315 29 I HA -0.061 4.108 4.170 -0.000 0.000 0.248 29 I C 2.688 178.801 176.117 -0.007 0.000 1.117 29 I CA 2.159 63.455 61.300 -0.007 0.000 1.404 29 I CB -1.269 36.728 38.000 -0.005 0.000 1.071 29 I HN 0.993 nan 8.210 nan 0.000 0.419 30 T N -3.696 110.854 114.554 -0.007 0.000 3.014 30 T HA 0.122 4.472 4.350 -0.000 0.000 0.250 30 T C 0.604 175.300 174.700 -0.007 0.000 1.060 30 T CA -0.076 62.020 62.100 -0.006 0.000 1.040 30 T CB 0.380 69.244 68.868 -0.006 0.000 0.971 30 T HN 0.044 nan 8.240 nan 0.000 0.497 31 D N 1.017 121.412 120.400 -0.007 0.000 2.649 31 D HA 0.255 4.895 4.640 -0.000 0.000 0.249 31 D C -0.186 176.109 176.300 -0.009 0.000 1.112 31 D CA -0.320 53.675 54.000 -0.007 0.000 0.850 31 D CB 2.416 43.212 40.800 -0.007 0.000 1.399 31 D HN 0.058 nan 8.370 nan 0.000 0.503 32 D N 0.813 121.208 120.400 -0.009 0.000 2.178 32 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 32 D C -0.299 175.996 176.300 -0.010 0.000 0.974 32 D CA 1.441 55.434 54.000 -0.010 0.000 0.841 32 D CB 0.490 41.285 40.800 -0.010 0.000 0.953 32 D HN 0.155 nan 8.370 nan 0.000 0.478 33 Q N -0.012 119.783 119.800 -0.008 0.000 2.280 33 Q HA 0.399 4.739 4.340 -0.000 0.000 0.259 33 Q C -1.335 174.661 176.000 -0.007 0.000 0.964 33 Q CA -0.398 55.401 55.803 -0.007 0.000 0.844 33 Q CB 2.216 30.950 28.738 -0.007 0.000 1.334 33 Q HN 0.280 nan 8.270 nan 0.000 0.423 34 I N 0.671 121.237 120.570 -0.007 0.000 2.692 34 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 34 I C -0.922 175.190 176.117 -0.008 0.000 1.200 34 I CA -0.499 60.797 61.300 -0.007 0.000 1.036 34 I CB 2.205 40.200 38.000 -0.008 0.000 1.258 34 I HN 0.531 nan 8.210 nan 0.000 0.421 35 E N 6.831 127.026 120.200 -0.009 0.000 2.152 35 E HA 0.458 4.808 4.350 -0.000 0.000 0.285 35 E C -1.034 175.558 176.600 -0.014 0.000 1.043 35 E CA -0.590 55.803 56.400 -0.010 0.000 0.839 35 E CB 1.091 30.785 29.700 -0.010 0.000 1.069 35 E HN 0.458 nan 8.360 nan 0.000 0.399 36 V N 1.454 121.359 119.914 -0.015 0.000 3.193 36 V HA 0.373 4.493 4.120 -0.000 0.000 0.320 36 V C 1.302 177.378 176.094 -0.028 0.000 1.112 36 V CA 0.037 62.325 62.300 -0.020 0.000 1.026 36 V CB 1.105 32.921 31.823 -0.011 0.000 1.128 36 V HN 0.818 nan 8.190 nan 0.000 0.452 37 T N -1.920 112.610 114.554 -0.041 0.000 2.951 37 T HA 0.062 4.412 4.350 -0.000 0.000 0.268 37 T C 0.641 175.322 174.700 -0.031 0.000 1.073 37 T CA 1.345 63.403 62.100 -0.070 0.000 1.134 37 T CB -0.645 68.145 68.868 -0.131 0.000 0.884 37 T HN 0.930 nan 8.240 nan 0.000 0.479 38 N N -0.756 117.940 118.700 -0.007 0.000 3.049 38 N HA 0.476 5.216 4.740 -0.000 0.000 0.244 38 N C -2.239 173.277 175.510 0.010 0.000 1.203 38 N CA -0.243 52.811 53.050 0.007 0.000 0.945 38 N CB 1.530 40.031 38.487 0.024 0.000 1.616 38 N HN 0.387 nan 8.380 nan 0.000 0.505 39 A N 0.786 123.613 122.820 0.011 0.000 2.612 39 A HA 0.670 4.990 4.320 -0.000 0.000 0.293 39 A C -1.278 176.315 177.584 0.014 0.000 1.075 39 A CA -0.481 51.563 52.037 0.012 0.000 0.680 39 A CB 1.831 20.837 19.000 0.010 0.000 1.279 39 A HN 0.430 nan 8.150 nan 0.000 0.411 40 T N -0.320 114.244 114.554 0.016 0.000 2.908 40 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 40 T C -0.619 174.094 174.700 0.022 0.000 1.034 40 T CA -0.247 61.863 62.100 0.017 0.000 1.010 40 T CB 1.342 70.218 68.868 0.014 0.000 1.068 40 T HN 0.831 nan 8.240 nan 0.000 0.481 41 E N 2.602 122.816 120.200 0.022 0.000 2.331 41 E HA 0.331 4.681 4.350 -0.000 0.000 0.272 41 E C 0.122 176.746 176.600 0.040 0.000 1.036 41 E CA -0.035 56.383 56.400 0.030 0.000 0.864 41 E CB 0.562 30.278 29.700 0.025 0.000 1.035 41 E HN 0.602 nan 8.360 nan 0.000 0.408 42 L N 3.079 124.344 121.223 0.071 0.000 2.817 42 L HA 0.275 4.615 4.340 -0.000 0.000 0.248 42 L C -0.471 176.493 176.870 0.156 0.000 1.133 42 L CA -0.124 54.779 54.840 0.106 0.000 0.935 42 L CB 0.805 42.977 42.059 0.188 0.000 1.266 42 L HN 0.313 nan 8.230 nan 0.000 0.535 43 V N 0.775 120.761 119.914 0.120 0.000 2.334 43 V HA 0.228 4.348 4.120 -0.000 0.000 0.281 43 V C -0.038 176.092 176.094 0.061 0.000 1.016 43 V CA -0.597 61.769 62.300 0.110 0.000 0.832 43 V CB 1.449 33.309 31.823 0.061 0.000 0.999 43 V HN 0.122 nan 8.190 nan 0.000 0.439 44 Q N 3.655 123.491 119.800 0.060 0.000 2.281 44 Q HA 0.211 4.551 4.340 -0.000 0.000 0.267 44 Q C 0.720 176.750 176.000 0.049 0.000 1.053 44 Q CA 0.527 56.358 55.803 0.047 0.000 0.905 44 Q CB 1.055 29.822 28.738 0.047 0.000 1.195 44 Q HN 0.918 nan 8.270 nan 0.000 0.398 45 S N 1.087 116.811 115.700 0.041 0.000 2.846 45 S HA 0.352 4.822 4.470 -0.000 0.000 0.249 45 S C -0.332 174.294 174.600 0.042 0.000 1.028 45 S CA -0.019 58.206 58.200 0.042 0.000 1.043 45 S CB 0.044 63.261 63.200 0.029 0.000 0.990 45 S HN 0.501 nan 8.310 nan 0.000 0.564 46 S N 0.322 116.046 115.700 0.041 0.000 2.569 46 S HA 0.809 5.279 4.470 -0.000 0.000 0.280 46 S C -0.739 173.884 174.600 0.039 0.000 1.111 46 S CA -0.593 57.629 58.200 0.037 0.000 0.887 46 S CB 1.857 65.074 63.200 0.029 0.000 1.095 46 S HN 0.203 nan 8.310 nan 0.000 0.476 47 S N 0.204 115.926 115.700 0.037 0.000 2.566 47 S HA 0.556 5.026 4.470 -0.000 0.000 0.298 47 S C 1.300 175.918 174.600 0.030 0.000 1.083 47 S CA 0.049 58.272 58.200 0.037 0.000 0.978 47 S CB 1.430 64.654 63.200 0.040 0.000 1.073 47 S HN 1.166 nan 8.310 nan 0.000 0.491 48 T N 1.008 115.579 114.554 0.029 0.000 2.881 48 T HA 0.155 4.505 4.350 -0.000 0.000 0.270 48 T C 1.448 176.162 174.700 0.023 0.000 1.068 48 T CA 1.700 63.815 62.100 0.025 0.000 1.131 48 T CB -0.757 68.125 68.868 0.024 0.000 0.871 48 T HN 1.848 nan 8.240 nan 0.000 0.479 49 G N 0.294 109.110 108.800 0.026 0.000 2.176 49 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.232 49 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.232 49 G C -0.117 174.796 174.900 0.022 0.000 0.986 49 G CA 0.092 45.206 45.100 0.023 0.000 0.643 49 G HN 0.779 nan 8.290 nan 0.000 0.522 50 K N -0.345 120.070 120.400 0.024 0.000 2.426 50 K HA 0.720 5.040 4.320 -0.000 0.000 0.251 50 K C -0.261 176.357 176.600 0.029 0.000 0.941 50 K CA -0.836 55.465 56.287 0.023 0.000 0.808 50 K CB 2.205 34.718 32.500 0.020 0.000 1.265 50 K HN 0.124 nan 8.250 nan 0.000 0.432 51 I N 2.373 122.960 120.570 0.027 0.000 2.301 51 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 51 I C -0.216 175.927 176.117 0.042 0.000 1.046 51 I CA -0.742 60.581 61.300 0.038 0.000 1.282 51 I CB 0.766 38.782 38.000 0.028 0.000 1.409 51 I HN 0.526 nan 8.210 nan 0.000 0.484 52 c N 5.814 124.446 118.600 0.054 0.000 2.642 52 c HA -0.021 4.549 4.570 -0.000 0.000 0.420 52 c C 1.901 176.026 174.090 0.059 0.000 1.349 52 c CA -0.504 55.855 56.329 0.049 0.000 1.821 52 c CB -0.491 42.048 42.510 0.049 0.000 2.637 52 c HN 0.825 nan 8.230 nan 0.000 0.605 53 N N 2.249 120.973 118.700 0.040 0.000 2.398 53 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 53 N C -0.205 175.328 175.510 0.039 0.000 1.122 53 N CA 0.459 53.534 53.050 0.042 0.000 0.866 53 N CB -0.110 38.392 38.487 0.026 0.000 0.970 53 N HN 0.628 nan 8.380 nan 0.000 0.462 54 N N 0.350 119.065 118.700 0.024 0.000 2.262 54 N HA 0.315 5.055 4.740 -0.000 0.000 0.295 54 N C -2.548 172.926 175.510 -0.060 0.000 1.161 54 N CA -1.196 51.846 53.050 -0.014 0.000 0.767 54 N CB 2.955 41.429 38.487 -0.021 0.000 1.499 54 N HN -0.045 nan 8.380 nan 0.000 0.476 55 P HA 0.120 nan 4.420 nan 0.000 0.258 55 P C -0.627 176.530 177.300 -0.239 0.000 1.416 55 P CA 0.338 63.310 63.100 -0.214 0.000 0.927 55 P CB 0.131 31.676 31.700 -0.258 0.000 1.444 56 H N 0.377 119.500 119.070 0.089 0.000 2.479 56 H HA 0.282 4.838 4.556 -0.000 0.000 0.335 56 H C 0.311 175.690 175.328 0.085 0.000 1.142 56 H CA -0.666 55.456 56.048 0.123 0.000 1.234 56 H CB 1.559 31.457 29.762 0.226 0.000 1.503 56 H HN -0.029 nan 8.280 nan 0.000 0.510 57 R N 3.055 123.677 120.500 0.204 0.000 2.357 57 R HA 0.072 4.412 4.340 -0.000 0.000 0.330 57 R C -0.414 175.965 176.300 0.133 0.000 1.102 57 R CA -0.422 55.759 56.100 0.135 0.000 0.974 57 R CB -0.432 29.935 30.300 0.112 0.000 1.002 57 R HN 0.333 nan 8.270 nan 0.000 0.463 58 I N 5.528 126.152 120.570 0.090 0.000 2.428 58 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 58 I C -0.165 175.950 176.117 -0.004 0.000 1.019 58 I CA -0.794 60.525 61.300 0.033 0.000 1.351 58 I CB 1.044 39.053 38.000 0.015 0.000 1.412 58 I HN 0.495 nan 8.210 nan 0.000 0.513 59 L N 6.465 127.633 121.223 -0.092 0.000 2.377 59 L HA 0.435 4.775 4.340 -0.000 0.000 0.270 59 L C -0.548 176.052 176.870 -0.450 0.000 0.991 59 L CA -0.326 54.397 54.840 -0.195 0.000 0.851 59 L CB 1.094 43.067 42.059 -0.143 0.000 1.218 59 L HN 0.428 nan 8.230 nan 0.000 0.420 60 D N 3.096 123.336 120.400 -0.267 0.000 2.339 60 D HA 0.246 4.886 4.640 -0.000 0.000 0.256 60 D C 1.131 177.241 176.300 -0.316 0.000 1.214 60 D CA 0.461 54.302 54.000 -0.264 0.000 0.877 60 D CB 1.898 42.637 40.800 -0.102 0.000 1.111 60 D HN 0.765 nan 8.370 nan 0.000 0.478 61 G N 3.734 112.215 108.800 -0.532 0.000 2.744 61 G HA2 0.003 3.963 3.960 -0.000 0.000 0.211 61 G HA3 0.003 3.963 3.960 -0.000 0.000 0.211 61 G C 1.396 176.250 174.900 -0.077 0.000 1.143 61 G CA 0.423 45.192 45.100 -0.551 0.000 0.788 61 G HN 0.738 nan 8.290 nan 0.000 0.534 62 I N 0.549 121.119 120.570 -0.001 0.000 4.906 62 I HA -0.412 3.758 4.170 -0.000 0.000 0.038 62 I C 1.210 177.357 176.117 0.050 0.000 0.635 62 I CA 2.151 63.488 61.300 0.062 0.000 0.218 62 I CB -0.599 37.471 38.000 0.117 0.000 0.325 62 I HN 0.079 nan 8.210 nan 0.000 0.150 63 D N 0.963 121.403 120.400 0.067 0.000 2.340 63 D HA 0.164 4.804 4.640 -0.000 0.000 0.220 63 D C -0.061 176.157 176.300 -0.138 0.000 1.039 63 D CA 0.562 54.556 54.000 -0.009 0.000 0.866 63 D CB -0.185 40.609 40.800 -0.011 0.000 0.913 63 D HN 0.238 nan 8.370 nan 0.000 0.523 64 c N 1.342 119.877 118.600 -0.109 0.000 2.358 64 c HA 0.486 5.055 4.570 -0.000 0.000 0.342 64 c C 0.977 174.981 174.090 -0.144 0.000 1.234 64 c CA -0.838 55.378 56.329 -0.188 0.000 1.969 64 c CB 1.180 43.553 42.510 -0.228 0.000 2.346 64 c HN 0.281 nan 8.230 nan 0.000 0.525 65 T N 0.583 115.058 114.554 -0.132 0.000 2.899 65 T HA 0.300 4.650 4.350 -0.000 0.000 0.284 65 T C 0.971 175.449 174.700 -0.370 0.000 1.004 65 T CA -0.610 61.385 62.100 -0.175 0.000 1.043 65 T CB 0.644 69.470 68.868 -0.071 0.000 1.013 65 T HN 0.473 nan 8.240 nan 0.000 0.518 66 L N 1.397 122.188 121.223 -0.720 0.000 2.042 66 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 66 L C 2.185 178.713 176.870 -0.569 0.000 1.076 66 L CA 1.619 55.856 54.840 -1.005 0.000 0.749 66 L CB -0.942 40.306 42.059 -1.353 0.000 0.893 66 L HN 0.742 nan 8.230 nan 0.000 0.432 67 I N -0.325 119.991 120.570 -0.424 0.000 2.179 67 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 67 I C 2.200 178.169 176.117 -0.247 0.000 1.088 67 I CA 1.320 62.413 61.300 -0.344 0.000 1.357 67 I CB -1.438 36.397 38.000 -0.274 0.000 1.051 67 I HN 0.311 nan 8.210 nan 0.000 0.409 68 D N 1.001 121.324 120.400 -0.129 0.000 2.144 68 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 68 D C 2.245 178.492 176.300 -0.088 0.000 0.984 68 D CA 1.514 55.477 54.000 -0.061 0.000 0.834 68 D CB 0.029 40.846 40.800 0.030 0.000 0.955 68 D HN 0.306 nan 8.370 nan 0.000 0.465 69 A N 0.472 123.201 122.820 -0.151 0.000 1.930 69 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 69 A C 2.180 179.737 177.584 -0.045 0.000 1.175 69 A CA 0.885 52.882 52.037 -0.066 0.000 0.627 69 A CB -0.586 18.320 19.000 -0.157 0.000 0.815 69 A HN 0.261 nan 8.150 nan 0.000 0.443 70 L N -0.205 120.914 121.223 -0.174 0.000 1.988 70 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 70 L C 2.314 179.123 176.870 -0.100 0.000 1.071 70 L CA 1.692 56.402 54.840 -0.217 0.000 0.744 70 L CB -0.404 41.388 42.059 -0.445 0.000 0.893 70 L HN 0.380 nan 8.230 nan 0.000 0.433 71 L N -0.006 121.092 121.223 -0.208 0.000 2.079 71 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 71 L C 1.356 178.210 176.870 -0.027 0.000 1.081 71 L CA 1.018 55.703 54.840 -0.258 0.000 0.752 71 L CB -1.064 40.590 42.059 -0.674 0.000 0.896 71 L HN 0.681 nan 8.230 nan 0.000 0.433 72 G N 0.668 109.501 108.800 0.055 0.000 2.356 72 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.233 72 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.233 72 G C -0.159 174.845 174.900 0.174 0.000 1.105 72 G CA -0.113 45.053 45.100 0.109 0.000 0.861 72 G HN 0.302 nan 8.290 nan 0.000 0.493 73 D N 0.228 120.748 120.400 0.201 0.000 2.487 73 D HA 0.170 4.810 4.640 -0.000 0.000 0.243 73 D C 0.024 176.389 176.300 0.108 0.000 1.154 73 D CA -1.275 52.812 54.000 0.145 0.000 0.876 73 D CB 1.069 41.999 40.800 0.216 0.000 1.161 73 D HN 0.145 nan 8.370 nan 0.000 0.478 74 P HA -0.237 nan 4.420 nan 0.000 0.218 74 P C 1.232 178.610 177.300 0.130 0.000 1.165 74 P CA 1.888 65.046 63.100 0.098 0.000 0.922 74 P CB -0.268 31.488 31.700 0.093 0.000 0.794 75 H N -1.542 117.555 119.070 0.045 0.000 2.568 75 H HA -0.011 4.545 4.556 -0.000 0.000 0.281 75 H C 0.424 175.781 175.328 0.049 0.000 1.028 75 H CA 0.926 57.003 56.048 0.049 0.000 1.199 75 H CB -1.246 28.565 29.762 0.081 0.000 1.352 75 H HN 0.147 nan 8.280 nan 0.000 0.605 76 c N 1.305 119.767 118.600 -0.230 0.000 2.881 76 c HA 0.165 4.735 4.570 -0.000 0.000 0.290 76 c C 1.499 175.624 174.090 0.058 0.000 1.362 76 c CA -0.576 55.704 56.329 -0.081 0.000 1.757 76 c CB -0.216 42.245 42.510 -0.081 0.000 2.265 76 c HN 0.427 nan 8.230 nan 0.000 0.600 77 D N 1.492 121.887 120.400 -0.008 0.000 2.178 77 D HA -0.092 4.547 4.640 -0.000 0.000 0.202 77 D C 2.165 178.431 176.300 -0.057 0.000 0.974 77 D CA 1.046 55.048 54.000 0.004 0.000 0.841 77 D CB -0.011 40.796 40.800 0.011 0.000 0.953 77 D HN 0.316 nan 8.370 nan 0.000 0.478 78 V N 0.650 120.444 119.914 -0.199 0.000 2.357 78 V HA -0.291 3.829 4.120 -0.000 0.000 0.257 78 V C 1.947 177.839 176.094 -0.336 0.000 1.082 78 V CA 1.489 63.571 62.300 -0.364 0.000 1.078 78 V CB -0.945 30.462 31.823 -0.694 0.000 0.663 78 V HN 0.108 nan 8.190 nan 0.000 0.455 79 F N 0.094 120.049 119.950 0.007 0.000 2.811 79 F HA 0.151 4.678 4.527 0.000 0.000 0.301 79 F C 1.457 177.316 175.800 0.099 0.000 1.151 79 F CA -0.392 57.638 58.000 0.049 0.000 1.412 79 F CB -0.746 38.284 39.000 0.050 0.000 1.113 79 F HN 0.243 nan 8.300 nan 0.000 0.579 80 Q N 1.209 121.124 119.800 0.192 0.000 2.315 80 Q HA -0.078 4.262 4.340 -0.000 0.000 0.289 80 Q C 0.442 176.558 176.000 0.193 0.000 1.044 80 Q CA 0.257 56.171 55.803 0.185 0.000 0.920 80 Q CB 0.075 28.883 28.738 0.118 0.000 1.214 80 Q HN 0.247 nan 8.270 nan 0.000 0.392 81 N N 0.187 119.027 118.700 0.234 0.000 2.815 81 N HA -0.164 4.576 4.740 -0.000 0.000 0.247 81 N C -0.438 175.192 175.510 0.200 0.000 1.030 81 N CA 1.132 54.303 53.050 0.202 0.000 0.881 81 N CB -0.509 38.058 38.487 0.133 0.000 1.134 81 N HN 0.588 nan 8.380 nan 0.000 0.582 82 E N 0.462 120.828 120.200 0.276 0.000 2.428 82 E HA 0.237 4.587 4.350 -0.000 0.000 0.257 82 E C 0.808 177.590 176.600 0.303 0.000 1.197 82 E CA 0.792 57.378 56.400 0.309 0.000 0.974 82 E CB 0.512 30.468 29.700 0.426 0.000 0.976 82 E HN 0.461 nan 8.360 nan 0.000 0.463 83 T N -1.683 113.040 114.554 0.282 0.000 2.923 83 T HA 0.657 5.007 4.350 -0.000 0.000 0.311 83 T C -1.186 173.655 174.700 0.235 0.000 1.183 83 T CA -1.074 61.058 62.100 0.053 0.000 1.020 83 T CB 0.757 69.602 68.868 -0.038 0.000 1.165 83 T HN 0.595 nan 8.240 nan 0.000 0.482 84 W N 0.710 122.040 121.300 0.050 0.000 3.118 84 W HA 0.759 5.419 4.660 -0.000 0.000 0.328 84 W C -0.551 175.982 176.519 0.024 0.000 1.239 84 W CA -0.963 56.398 57.345 0.027 0.000 1.176 84 W CB 0.627 30.108 29.460 0.035 0.000 1.433 84 W HN 0.432 nan 8.180 nan 0.000 0.562 85 D N 0.662 121.177 120.400 0.192 0.000 2.201 85 D HA 0.052 4.692 4.640 -0.000 0.000 0.209 85 D C -0.312 176.067 176.300 0.131 0.000 0.961 85 D CA 1.080 55.170 54.000 0.151 0.000 0.861 85 D CB 0.568 41.497 40.800 0.216 0.000 0.997 85 D HN 0.251 nan 8.370 nan 0.000 0.486 86 L N 0.647 121.914 121.223 0.073 0.000 2.446 86 L HA 0.340 4.680 4.340 -0.000 0.000 0.268 86 L C -1.425 175.416 176.870 -0.048 0.000 0.975 86 L CA -0.712 54.028 54.840 -0.167 0.000 0.848 86 L CB 1.418 43.106 42.059 -0.619 0.000 1.225 86 L HN -0.223 nan 8.230 nan 0.000 0.410 87 F N 5.450 125.195 119.950 -0.342 0.000 2.467 87 F HA 0.508 5.035 4.527 -0.000 0.000 0.362 87 F C -0.232 175.338 175.800 -0.383 0.000 1.090 87 F CA -0.284 57.372 58.000 -0.573 0.000 1.202 87 F CB 0.917 39.217 39.000 -1.166 0.000 1.113 87 F HN 0.247 nan 8.300 nan 0.000 0.541 88 V N 6.510 126.288 119.914 -0.227 0.000 2.318 88 V HA 0.170 4.290 4.120 -0.000 0.000 0.271 88 V C -0.178 175.903 176.094 -0.022 0.000 1.030 88 V CA -0.716 61.523 62.300 -0.100 0.000 0.844 88 V CB 0.994 32.731 31.823 -0.143 0.000 1.015 88 V HN 0.679 nan 8.190 nan 0.000 0.460 89 E N 5.027 125.274 120.200 0.078 0.000 2.229 89 E HA 0.367 4.717 4.350 -0.000 0.000 0.283 89 E C -0.356 176.247 176.600 0.004 0.000 1.030 89 E CA -0.678 55.760 56.400 0.062 0.000 0.836 89 E CB 1.094 30.795 29.700 0.003 0.000 1.068 89 E HN 0.452 nan 8.360 nan 0.000 0.401 90 R N 1.019 121.520 120.500 0.002 0.000 2.536 90 R HA 0.155 4.495 4.340 -0.000 0.000 0.279 90 R C 1.025 177.335 176.300 0.016 0.000 1.001 90 R CA -0.312 55.791 56.100 0.006 0.000 1.027 90 R CB 0.989 31.297 30.300 0.013 0.000 1.096 90 R HN 0.578 nan 8.270 nan 0.000 0.502 91 S N 0.638 116.349 115.700 0.019 0.000 2.481 91 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 91 S C 1.240 175.870 174.600 0.049 0.000 0.996 91 S CA 0.722 58.936 58.200 0.023 0.000 0.942 91 S CB -0.144 63.065 63.200 0.014 0.000 0.768 91 S HN 0.661 nan 8.310 nan 0.000 0.520 92 K N 1.722 122.163 120.400 0.068 0.000 2.487 92 K HA 0.393 4.713 4.320 -0.000 0.000 0.192 92 K C 0.702 177.417 176.600 0.192 0.000 1.027 92 K CA 0.339 56.698 56.287 0.119 0.000 1.054 92 K CB -0.284 32.285 32.500 0.116 0.000 0.824 92 K HN 0.303 nan 8.250 nan 0.000 0.510 93 A N 1.787 124.677 122.820 0.116 0.000 2.483 93 A HA 0.353 4.672 4.320 -0.000 0.000 0.238 93 A C -0.231 177.448 177.584 0.158 0.000 1.070 93 A CA -0.220 51.858 52.037 0.069 0.000 0.770 93 A CB -0.333 18.667 19.000 0.001 0.000 1.008 93 A HN 0.480 nan 8.150 nan 0.000 0.497 94 F N -0.674 119.352 119.950 0.127 0.000 2.613 94 F HA 0.725 5.252 4.527 -0.000 0.000 0.310 94 F C -0.227 175.654 175.800 0.135 0.000 1.085 94 F CA -0.930 57.115 58.000 0.075 0.000 0.945 94 F CB 1.183 40.187 39.000 0.007 0.000 1.298 94 F HN 0.305 nan 8.300 nan 0.000 0.455 95 S N 1.123 116.974 115.700 0.251 0.000 2.508 95 S HA 0.368 4.838 4.470 -0.000 0.000 0.284 95 S C -0.211 174.545 174.600 0.259 0.000 1.192 95 S CA -0.469 57.882 58.200 0.251 0.000 1.070 95 S CB 0.945 64.301 63.200 0.259 0.000 1.004 95 S HN 0.711 nan 8.310 nan 0.000 0.493 96 N N 1.097 119.917 118.700 0.200 0.000 2.387 96 N HA 0.233 4.973 4.740 -0.000 0.000 0.259 96 N C -0.652 174.885 175.510 0.044 0.000 1.369 96 N CA -0.116 53.001 53.050 0.112 0.000 0.867 96 N CB 0.358 38.879 38.487 0.057 0.000 1.341 96 N HN 0.515 nan 8.380 nan 0.000 0.495 97 c N -1.042 117.576 118.600 0.030 0.000 3.363 97 c HA 0.520 5.090 4.570 -0.000 0.000 0.364 97 c C -0.077 173.963 174.090 -0.082 0.000 2.827 97 c CA -0.778 55.453 56.329 -0.164 0.000 1.656 97 c CB -0.153 42.030 42.510 -0.545 0.000 3.126 97 c HN 0.367 nan 8.230 nan 0.000 0.506 98 Y N 2.444 122.552 120.300 -0.320 0.000 2.811 98 Y HA 0.200 4.750 4.550 -0.000 0.000 0.334 98 Y C -1.821 174.203 175.900 0.206 0.000 1.247 98 Y CA -0.119 57.956 58.100 -0.043 0.000 1.526 98 Y CB 0.444 38.878 38.460 -0.043 0.000 1.284 98 Y HN 0.458 nan 8.280 nan 0.000 0.586 99 P HA 0.072 nan 4.420 nan 0.000 0.271 99 P C -1.764 175.791 177.300 0.425 0.000 1.220 99 P CA 0.498 63.742 63.100 0.240 0.000 0.768 99 P CB 0.113 31.818 31.700 0.008 0.000 0.848 100 Y N 0.374 120.767 120.300 0.156 0.000 2.588 100 Y HA 0.698 5.248 4.550 -0.000 0.000 0.343 100 Y C -1.162 174.753 175.900 0.024 0.000 1.065 100 Y CA -1.436 56.726 58.100 0.103 0.000 1.038 100 Y CB 1.475 39.974 38.460 0.064 0.000 1.297 100 Y HN 0.329 nan 8.280 nan 0.000 0.467 101 D N 0.678 121.080 120.400 0.004 0.000 2.575 101 D HA 0.491 5.131 4.640 -0.000 0.000 0.236 101 D C -1.429 174.889 176.300 0.030 0.000 1.075 101 D CA -0.804 53.136 54.000 -0.100 0.000 0.860 101 D CB 2.879 43.608 40.800 -0.118 0.000 1.475 101 D HN 0.488 nan 8.370 nan 0.000 0.474 102 V N 1.533 121.484 119.914 0.063 0.000 2.293 102 V HA 0.266 4.386 4.120 -0.000 0.000 0.275 102 V C -2.313 173.751 176.094 -0.051 0.000 1.021 102 V CA -1.560 60.741 62.300 0.001 0.000 0.815 102 V CB 0.758 32.648 31.823 0.111 0.000 1.025 102 V HN 0.450 nan 8.190 nan 0.000 0.448 103 P HA 0.045 nan 4.420 nan 0.000 0.260 103 P C 0.299 177.564 177.300 -0.057 0.000 1.172 103 P CA 0.719 63.737 63.100 -0.137 0.000 0.760 103 P CB 0.171 31.732 31.700 -0.231 0.000 0.773 104 D N 1.716 122.129 120.400 0.022 0.000 2.746 104 D HA -0.259 4.381 4.640 -0.000 0.000 0.236 104 D C 0.368 176.729 176.300 0.102 0.000 1.129 104 D CA 0.497 54.544 54.000 0.079 0.000 0.691 104 D CB -1.594 39.274 40.800 0.114 0.000 1.077 104 D HN 0.428 nan 8.370 nan 0.000 0.432 105 Y N 0.439 120.711 120.300 -0.047 0.000 2.081 105 Y HA -0.193 4.357 4.550 -0.000 0.000 0.280 105 Y C 2.310 178.158 175.900 -0.087 0.000 1.163 105 Y CA 3.109 61.164 58.100 -0.074 0.000 1.135 105 Y CB -0.711 37.695 38.460 -0.090 0.000 0.970 105 Y HN 0.220 nan 8.280 nan 0.000 0.498 106 A N -0.771 122.157 122.820 0.180 0.000 1.971 106 A HA -0.290 4.030 4.320 -0.000 0.000 0.222 106 A C 2.452 179.992 177.584 -0.074 0.000 1.182 106 A CA 2.432 54.504 52.037 0.057 0.000 0.649 106 A CB -1.318 17.717 19.000 0.058 0.000 0.818 106 A HN 0.538 nan 8.150 nan 0.000 0.458 107 S N -1.144 114.524 115.700 -0.053 0.000 2.357 107 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 107 S C 1.866 176.300 174.600 -0.277 0.000 1.031 107 S CA 1.216 59.369 58.200 -0.078 0.000 0.982 107 S CB -0.367 62.884 63.200 0.085 0.000 0.853 107 S HN 0.521 nan 8.310 nan 0.000 0.458 108 L N 2.172 123.171 121.223 -0.373 0.000 2.017 108 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 108 L C 2.298 178.836 176.870 -0.554 0.000 1.073 108 L CA 1.779 56.234 54.840 -0.641 0.000 0.745 108 L CB -0.550 41.156 42.059 -0.588 0.000 0.894 108 L HN 0.140 nan 8.230 nan 0.000 0.432 109 R N -1.050 119.119 120.500 -0.551 0.000 2.103 109 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 109 R C 2.539 178.636 176.300 -0.339 0.000 1.142 109 R CA 1.754 57.558 56.100 -0.493 0.000 0.960 109 R CB -0.414 29.611 30.300 -0.458 0.000 0.858 109 R HN 0.597 nan 8.270 nan 0.000 0.439 110 S N 0.392 115.934 115.700 -0.264 0.000 2.371 110 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 110 S C 2.020 176.515 174.600 -0.175 0.000 1.029 110 S CA 1.204 59.298 58.200 -0.176 0.000 0.978 110 S CB -0.229 62.899 63.200 -0.119 0.000 0.833 110 S HN 0.403 nan 8.310 nan 0.000 0.466 111 L N 0.854 121.922 121.223 -0.258 0.000 2.109 111 L HA 0.197 4.537 4.340 -0.000 0.000 0.207 111 L C 2.234 178.977 176.870 -0.212 0.000 1.086 111 L CA 1.390 56.079 54.840 -0.252 0.000 0.760 111 L CB -1.145 40.676 42.059 -0.396 0.000 0.910 111 L HN 0.162 nan 8.230 nan 0.000 0.437 112 V N 1.024 120.782 119.914 -0.260 0.000 2.358 112 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 112 V C 3.098 179.244 176.094 0.088 0.000 1.047 112 V CA 1.717 63.927 62.300 -0.149 0.000 1.035 112 V CB -1.358 30.305 31.823 -0.267 0.000 0.658 112 V HN 0.640 nan 8.190 nan 0.000 0.452 113 A N -0.735 122.097 122.820 0.020 0.000 1.940 113 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 113 A C 2.544 180.295 177.584 0.278 0.000 1.176 113 A CA 2.397 54.550 52.037 0.194 0.000 0.631 113 A CB -0.728 18.242 19.000 -0.050 0.000 0.814 113 A HN 0.478 nan 8.150 nan 0.000 0.446 114 S N -1.215 114.533 115.700 0.080 0.000 2.414 114 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 114 S C 2.266 176.854 174.600 -0.020 0.000 1.022 114 S CA 1.445 59.668 58.200 0.039 0.000 0.958 114 S CB -0.370 62.828 63.200 -0.003 0.000 0.797 114 S HN 0.603 nan 8.310 nan 0.000 0.493 115 S N 0.099 115.769 115.700 -0.050 0.000 2.382 115 S HA 0.058 4.527 4.470 -0.000 0.000 0.228 115 S C 1.507 175.930 174.600 -0.294 0.000 1.027 115 S CA 1.699 59.826 58.200 -0.122 0.000 0.991 115 S CB -0.781 62.360 63.200 -0.098 0.000 0.823 115 S HN 1.161 nan 8.310 nan 0.000 0.469 116 G N -0.163 108.347 108.800 -0.483 0.000 2.143 116 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.249 116 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.249 116 G C 0.246 174.031 174.900 -1.858 0.000 0.981 116 G CA 0.689 44.939 45.100 -1.417 0.000 0.665 116 G HN 0.909 nan 8.290 nan 0.000 0.528 117 T N -1.006 112.847 114.554 -1.168 0.000 2.956 117 T HA 0.584 4.934 4.350 -0.000 0.000 0.312 117 T C 0.593 175.265 174.700 -0.047 0.000 1.151 117 T CA -0.520 61.250 62.100 -0.551 0.000 1.024 117 T CB 1.163 69.871 68.868 -0.266 0.000 1.140 117 T HN 0.392 nan 8.240 nan 0.000 0.473 118 L N 2.367 123.735 121.223 0.243 0.000 2.728 118 L HA 0.415 4.755 4.340 -0.000 0.000 0.238 118 L C 1.078 178.241 176.870 0.488 0.000 1.143 118 L CA -0.227 54.868 54.840 0.426 0.000 0.937 118 L CB 0.138 42.468 42.059 0.452 0.000 1.225 118 L HN 0.699 nan 8.230 nan 0.000 0.507 119 E N 1.690 122.061 120.200 0.286 0.000 3.072 119 E HA -0.170 4.180 4.350 -0.000 0.000 0.241 119 E C -0.855 175.889 176.600 0.239 0.000 0.962 119 E CA 0.174 56.694 56.400 0.200 0.000 0.955 119 E CB 0.184 29.930 29.700 0.075 0.000 0.899 119 E HN 0.095 nan 8.360 nan 0.000 0.547 120 F N 5.447 125.370 119.950 -0.045 0.000 2.469 120 F HA 0.499 5.026 4.527 -0.000 0.000 0.332 120 F C -0.650 174.968 175.800 -0.302 0.000 1.103 120 F CA -0.895 56.907 58.000 -0.330 0.000 0.979 120 F CB 0.949 39.685 39.000 -0.441 0.000 1.137 120 F HN 0.305 nan 8.300 nan 0.000 0.463 121 I N 5.055 124.863 120.570 -1.269 0.000 2.439 121 I HA 0.200 4.370 4.170 -0.000 0.000 0.283 121 I C -0.398 175.054 176.117 -1.108 0.000 1.023 121 I CA -0.470 60.242 61.300 -0.981 0.000 1.100 121 I CB 1.855 39.250 38.000 -1.009 0.000 1.238 121 I HN 0.532 nan 8.210 nan 0.000 0.445 122 T N 5.650 119.890 114.554 -0.523 0.000 2.930 122 T HA 0.211 4.561 4.350 -0.000 0.000 0.306 122 T C -0.058 174.531 174.700 -0.185 0.000 1.045 122 T CA -0.152 61.816 62.100 -0.220 0.000 1.134 122 T CB 0.644 69.534 68.868 0.037 0.000 0.961 122 T HN 0.498 nan 8.240 nan 0.000 0.545 123 E N 0.288 120.456 120.200 -0.054 0.000 2.336 123 E HA 0.492 4.842 4.350 -0.000 0.000 0.267 123 E C 0.175 176.720 176.600 -0.092 0.000 0.906 123 E CA -1.069 55.262 56.400 -0.114 0.000 0.781 123 E CB 1.672 31.256 29.700 -0.194 0.000 1.261 123 E HN 0.689 nan 8.360 nan 0.000 0.436 124 G N 1.828 110.513 108.800 -0.192 0.000 3.343 124 G HA2 0.204 4.164 3.960 -0.000 0.000 0.264 124 G HA3 0.204 4.164 3.960 -0.000 0.000 0.264 124 G C -0.493 174.251 174.900 -0.260 0.000 0.884 124 G CA -0.258 44.755 45.100 -0.145 0.000 1.916 124 G HN 0.228 nan 8.290 nan 0.000 0.618 125 F N 1.721 121.583 119.950 -0.146 0.000 2.538 125 F HA 0.249 4.776 4.527 -0.000 0.000 0.371 125 F C 1.450 176.887 175.800 -0.605 0.000 1.087 125 F CA 0.167 57.893 58.000 -0.457 0.000 1.250 125 F CB 1.136 39.844 39.000 -0.487 0.000 1.110 125 F HN 0.197 nan 8.300 nan 0.000 0.570 126 T N 0.126 114.368 114.554 -0.519 0.000 2.770 126 T HA 0.368 4.718 4.350 -0.000 0.000 0.283 126 T C -1.048 173.352 174.700 -0.498 0.000 0.988 126 T CA -0.778 61.084 62.100 -0.396 0.000 0.957 126 T CB 0.369 69.123 68.868 -0.191 0.000 0.930 126 T HN 0.499 nan 8.240 nan 0.000 0.443 127 W N 2.327 123.655 121.300 0.046 0.000 2.243 127 W HA 0.359 5.019 4.660 -0.000 0.000 0.331 127 W C 0.162 176.657 176.519 -0.040 0.000 0.895 127 W CA -1.034 56.308 57.345 -0.004 0.000 1.580 127 W CB 0.213 29.663 29.460 -0.017 0.000 1.568 127 W HN 0.528 nan 8.180 nan 0.000 0.372 128 T N 2.410 117.018 114.554 0.092 0.000 2.751 128 T HA 0.330 4.680 4.350 -0.000 0.000 0.279 128 T C 1.085 175.793 174.700 0.014 0.000 0.941 128 T CA 1.376 63.497 62.100 0.035 0.000 1.192 128 T CB 0.046 68.917 68.868 0.005 0.000 0.883 128 T HN 0.841 nan 8.240 nan 0.000 0.534 129 G N 2.105 110.903 108.800 -0.003 0.000 2.135 129 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.183 129 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.183 129 G C -0.003 174.834 174.900 -0.105 0.000 1.004 129 G CA -0.226 44.849 45.100 -0.042 0.000 0.677 129 G HN 1.292 nan 8.290 nan 0.000 0.512 130 V N -3.054 116.800 119.914 -0.100 0.000 2.888 130 V HA 0.872 4.992 4.120 -0.000 0.000 0.309 130 V C 0.247 176.286 176.094 -0.091 0.000 1.114 130 V CA -0.435 61.758 62.300 -0.177 0.000 0.940 130 V CB 1.533 33.139 31.823 -0.363 0.000 1.021 130 V HN 0.501 nan 8.190 nan 0.000 0.426 131 T N 4.069 118.561 114.554 -0.103 0.000 2.901 131 T HA 0.358 4.708 4.350 -0.000 0.000 0.301 131 T C 0.034 174.669 174.700 -0.108 0.000 1.012 131 T CA -0.051 61.992 62.100 -0.094 0.000 1.135 131 T CB 0.575 69.368 68.868 -0.126 0.000 0.936 131 T HN 0.849 nan 8.240 nan 0.000 0.539 132 Q N 1.544 121.304 119.800 -0.067 0.000 2.199 132 Q HA 0.339 4.679 4.340 -0.000 0.000 0.205 132 Q C 0.179 176.125 176.000 -0.090 0.000 1.001 132 Q CA -1.144 54.622 55.803 -0.061 0.000 1.019 132 Q CB 0.401 29.163 28.738 0.040 0.000 1.132 132 Q HN 0.641 nan 8.270 nan 0.000 0.530 133 N N -0.591 118.075 118.700 -0.056 0.000 2.710 133 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 133 N C -0.268 175.157 175.510 -0.142 0.000 1.059 133 N CA 0.813 53.836 53.050 -0.047 0.000 0.720 133 N CB -1.621 36.869 38.487 0.006 0.000 0.983 133 N HN 0.724 nan 8.380 nan 0.000 0.544 134 G N -1.135 107.488 108.800 -0.296 0.000 2.474 134 G HA2 0.434 4.394 3.960 -0.000 0.000 0.233 134 G HA3 0.434 4.394 3.960 -0.000 0.000 0.233 134 G C 0.697 175.438 174.900 -0.265 0.000 1.278 134 G CA 0.261 45.039 45.100 -0.536 0.000 0.861 134 G HN 0.511 nan 8.290 nan 0.000 0.567 135 G N -1.316 107.389 108.800 -0.158 0.000 2.725 135 G HA2 0.661 4.621 3.960 -0.000 0.000 0.288 135 G HA3 0.661 4.621 3.960 -0.000 0.000 0.288 135 G C -1.180 173.886 174.900 0.275 0.000 1.399 135 G CA 0.109 45.311 45.100 0.169 0.000 0.859 135 G HN 1.088 nan 8.290 nan 0.000 0.479 136 S N -1.520 114.407 115.700 0.378 0.000 2.579 136 S HA 0.381 4.851 4.470 -0.000 0.000 0.272 136 S C 0.126 174.835 174.600 0.182 0.000 1.141 136 S CA -0.756 57.649 58.200 0.342 0.000 0.843 136 S CB 1.642 65.195 63.200 0.587 0.000 1.122 136 S HN 0.420 nan 8.310 nan 0.000 0.468 137 N N 1.611 120.375 118.700 0.106 0.000 2.550 137 N HA 0.038 4.778 4.740 -0.000 0.000 0.186 137 N C 1.398 176.911 175.510 0.005 0.000 1.110 137 N CA 0.897 53.975 53.050 0.047 0.000 0.912 137 N CB -0.134 38.372 38.487 0.031 0.000 0.968 137 N HN 0.609 nan 8.380 nan 0.000 0.448 138 A N -0.594 122.215 122.820 -0.018 0.000 2.067 138 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 138 A C 1.152 178.706 177.584 -0.050 0.000 1.156 138 A CA 0.360 52.340 52.037 -0.095 0.000 0.683 138 A CB 0.053 18.903 19.000 -0.249 0.000 0.808 138 A HN 0.337 nan 8.150 nan 0.000 0.455 139 c N 1.477 120.083 118.600 0.008 0.000 2.816 139 c HA 0.501 5.071 4.570 -0.000 0.000 0.255 139 c C -0.268 173.839 174.090 0.029 0.000 1.141 139 c CA -1.083 55.234 56.329 -0.021 0.000 1.554 139 c CB -1.457 41.004 42.510 -0.081 0.000 1.778 139 c HN 0.392 nan 8.230 nan 0.000 0.429 140 K N 2.917 123.332 120.400 0.025 0.000 2.312 140 K HA 0.308 4.628 4.320 -0.000 0.000 0.287 140 K C 0.071 176.698 176.600 0.045 0.000 1.062 140 K CA 0.025 56.337 56.287 0.040 0.000 0.934 140 K CB 0.749 33.269 32.500 0.033 0.000 1.027 140 K HN 0.579 nan 8.250 nan 0.000 0.478 141 R N 2.547 123.079 120.500 0.053 0.000 2.229 141 R HA 0.279 4.619 4.340 -0.000 0.000 0.328 141 R C 0.441 176.770 176.300 0.048 0.000 1.009 141 R CA 0.567 56.700 56.100 0.055 0.000 0.864 141 R CB 0.632 30.969 30.300 0.061 0.000 1.085 141 R HN 0.812 nan 8.270 nan 0.000 0.453 142 G N 5.106 113.933 108.800 0.045 0.000 2.574 142 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.286 142 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.286 142 G C -1.555 173.366 174.900 0.034 0.000 1.212 142 G CA -0.034 45.088 45.100 0.038 0.000 0.979 142 G HN 0.597 nan 8.290 nan 0.000 0.557 143 P HA 0.269 nan 4.420 nan 0.000 0.218 143 P C 1.271 178.587 177.300 0.027 0.000 1.151 143 P CA 1.842 64.957 63.100 0.026 0.000 0.850 143 P CB -0.218 31.494 31.700 0.021 0.000 0.801 144 G N 0.186 109.003 108.800 0.029 0.000 2.535 144 G HA2 0.394 4.354 3.960 -0.000 0.000 0.303 144 G HA3 0.394 4.354 3.960 -0.000 0.000 0.303 144 G C -0.267 174.658 174.900 0.041 0.000 1.237 144 G CA -0.059 45.059 45.100 0.030 0.000 0.986 144 G HN 0.253 nan 8.290 nan 0.000 0.494 145 S N -1.369 114.358 115.700 0.045 0.000 2.566 145 S HA 0.552 5.021 4.470 -0.000 0.000 0.280 145 S C 0.523 175.176 174.600 0.088 0.000 1.343 145 S CA 0.480 58.721 58.200 0.068 0.000 1.036 145 S CB 0.948 64.187 63.200 0.064 0.000 0.866 145 S HN 1.605 nan 8.310 nan 0.000 0.526 146 G N 0.580 109.459 108.800 0.132 0.000 2.706 146 G HA2 0.685 4.645 3.960 -0.000 0.000 0.307 146 G HA3 0.685 4.645 3.960 -0.000 0.000 0.307 146 G C -1.774 173.306 174.900 0.299 0.000 1.307 146 G CA -0.711 44.489 45.100 0.165 0.000 0.790 146 G HN 0.762 nan 8.290 nan 0.000 0.503 147 F N -1.692 118.266 119.950 0.013 0.000 2.779 147 F HA 0.649 5.176 4.527 -0.000 0.000 0.316 147 F C -1.058 174.684 175.800 -0.098 0.000 1.164 147 F CA -1.738 56.235 58.000 -0.045 0.000 0.924 147 F CB 1.094 40.165 39.000 0.119 0.000 1.348 147 F HN 0.429 nan 8.300 nan 0.000 0.467 148 F N 2.259 121.949 119.950 -0.434 0.000 2.590 148 F HA 0.071 4.598 4.527 -0.000 0.000 0.389 148 F C 1.749 177.542 175.800 -0.012 0.000 1.049 148 F CA 0.834 58.669 58.000 -0.276 0.000 1.199 148 F CB 0.390 39.109 39.000 -0.469 0.000 1.058 148 F HN 0.480 nan 8.300 nan 0.000 0.556 149 S N 2.831 118.618 115.700 0.144 0.000 2.420 149 S HA -0.197 4.273 4.470 -0.000 0.000 0.237 149 S C 1.649 176.270 174.600 0.035 0.000 1.023 149 S CA 0.901 59.159 58.200 0.097 0.000 0.991 149 S CB -0.094 63.136 63.200 0.050 0.000 0.792 149 S HN 0.625 nan 8.310 nan 0.000 0.488 150 R N 0.387 120.873 120.500 -0.024 0.000 2.397 150 R HA 0.501 4.841 4.340 -0.000 0.000 0.241 150 R C -0.183 176.139 176.300 0.036 0.000 0.914 150 R CA -0.014 55.947 56.100 -0.232 0.000 1.071 150 R CB -0.316 29.656 30.300 -0.546 0.000 1.116 150 R HN 0.430 nan 8.270 nan 0.000 0.524 151 L N 0.701 122.045 121.223 0.201 0.000 2.333 151 L HA 0.433 4.772 4.340 -0.000 0.000 0.269 151 L C -0.224 176.896 176.870 0.416 0.000 1.010 151 L CA -1.004 54.026 54.840 0.317 0.000 0.818 151 L CB 1.801 44.066 42.059 0.344 0.000 1.306 151 L HN -0.170 nan 8.230 nan 0.000 0.430 152 N N 1.144 120.010 118.700 0.277 0.000 2.531 152 N HA 0.153 4.893 4.740 -0.000 0.000 0.268 152 N C -1.575 173.952 175.510 0.028 0.000 1.023 152 N CA -0.499 52.634 53.050 0.139 0.000 0.896 152 N CB 1.103 39.634 38.487 0.073 0.000 1.233 152 N HN 0.436 nan 8.380 nan 0.000 0.512 153 W N 7.065 128.144 121.300 -0.368 0.000 2.481 153 W HA 0.362 5.022 4.660 0.000 0.000 0.320 153 W C -0.966 175.372 176.519 -0.302 0.000 1.209 153 W CA -1.074 55.977 57.345 -0.489 0.000 1.400 153 W CB -0.147 28.684 29.460 -1.049 0.000 1.361 153 W HN 0.384 nan 8.180 nan 0.000 0.456 154 L N 7.589 128.896 121.223 0.140 0.000 2.326 154 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 154 L C 0.939 177.942 176.870 0.221 0.000 1.092 154 L CA -0.244 54.605 54.840 0.015 0.000 0.810 154 L CB 0.873 42.862 42.059 -0.116 0.000 1.153 154 L HN 0.403 nan 8.230 nan 0.000 0.439 155 T N -1.094 113.484 114.554 0.040 0.000 2.804 155 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 155 T C -0.535 174.226 174.700 0.101 0.000 1.099 155 T CA -1.220 60.937 62.100 0.094 0.000 1.011 155 T CB 1.614 70.308 68.868 -0.291 0.000 1.291 155 T HN 0.574 nan 8.240 nan 0.000 0.523 156 K N 0.274 120.765 120.400 0.152 0.000 2.469 156 K HA 0.243 4.563 4.320 -0.000 0.000 0.274 156 K C -0.435 176.153 176.600 -0.019 0.000 0.983 156 K CA -0.231 56.127 56.287 0.117 0.000 0.974 156 K CB 0.434 32.986 32.500 0.087 0.000 0.913 156 K HN 0.526 nan 8.250 nan 0.000 0.493 157 S N 1.974 117.656 115.700 -0.029 0.000 2.745 157 S HA 0.442 4.912 4.470 -0.000 0.000 0.283 157 S C -0.083 174.505 174.600 -0.020 0.000 1.170 157 S CA 0.235 58.410 58.200 -0.041 0.000 1.119 157 S CB 0.138 63.304 63.200 -0.056 0.000 1.035 157 S HN 1.128 nan 8.310 nan 0.000 0.483 158 G N 3.528 112.318 108.800 -0.017 0.000 2.326 158 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.286 158 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.286 158 G C 0.520 175.422 174.900 0.004 0.000 1.096 158 G CA 0.728 45.823 45.100 -0.008 0.000 1.003 158 G HN 2.311 nan 8.290 nan 0.000 0.503 159 S N -3.740 111.965 115.700 0.008 0.000 3.011 159 S HA -0.225 4.245 4.470 -0.000 0.000 0.278 159 S C 0.933 175.559 174.600 0.043 0.000 1.300 159 S CA 2.562 60.774 58.200 0.020 0.000 1.248 159 S CB -2.331 60.876 63.200 0.013 0.000 1.517 159 S HN 2.797 nan 8.310 nan 0.000 0.685 160 T N -1.456 113.129 114.554 0.052 0.000 2.908 160 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 160 T C -1.150 173.633 174.700 0.139 0.000 1.034 160 T CA -0.647 61.505 62.100 0.086 0.000 1.010 160 T CB 1.852 70.755 68.868 0.059 0.000 1.068 160 T HN 0.793 nan 8.240 nan 0.000 0.481 161 Y N 3.227 123.550 120.300 0.038 0.000 2.373 161 Y HA 0.485 5.035 4.550 -0.000 0.000 0.327 161 Y C -2.712 173.218 175.900 0.050 0.000 1.036 161 Y CA -2.332 55.801 58.100 0.054 0.000 1.265 161 Y CB 1.698 40.212 38.460 0.088 0.000 1.108 161 Y HN 0.589 nan 8.280 nan 0.000 0.471 162 P HA 0.166 nan 4.420 nan 0.000 0.276 162 P C -0.386 177.012 177.300 0.165 0.000 1.252 162 P CA -0.404 62.768 63.100 0.119 0.000 0.802 162 P CB 1.750 33.475 31.700 0.041 0.000 1.035 163 V N 1.028 121.016 119.914 0.123 0.000 2.382 163 V HA 0.071 4.191 4.120 -0.000 0.000 0.250 163 V C 0.280 176.433 176.094 0.098 0.000 1.069 163 V CA -0.134 62.235 62.300 0.116 0.000 1.130 163 V CB -1.799 30.065 31.823 0.069 0.000 1.165 163 V HN 0.237 nan 8.190 nan 0.000 0.483 164 L N 5.352 126.654 121.223 0.132 0.000 2.559 164 L HA 0.170 4.510 4.340 -0.000 0.000 0.282 164 L C 1.157 178.097 176.870 0.116 0.000 1.232 164 L CA 0.768 55.693 54.840 0.142 0.000 0.885 164 L CB 0.019 42.204 42.059 0.211 0.000 1.131 164 L HN 0.942 nan 8.230 nan 0.000 0.498 165 N N 2.763 121.521 118.700 0.096 0.000 2.732 165 N HA 0.183 4.923 4.740 -0.000 0.000 0.230 165 N C -1.118 174.402 175.510 0.016 0.000 1.487 165 N CA -0.301 52.778 53.050 0.047 0.000 0.765 165 N CB 0.956 39.457 38.487 0.023 0.000 1.384 165 N HN 0.368 nan 8.380 nan 0.000 0.530 166 V N -0.800 119.129 119.914 0.024 0.000 2.973 166 V HA 0.770 4.890 4.120 -0.000 0.000 0.314 166 V C 0.371 176.450 176.094 -0.025 0.000 1.066 166 V CA -0.195 62.072 62.300 -0.055 0.000 1.021 166 V CB 1.417 33.108 31.823 -0.220 0.000 1.076 166 V HN 0.309 nan 8.190 nan 0.000 0.462 167 T N 2.522 117.045 114.554 -0.050 0.000 2.887 167 T HA 0.774 5.124 4.350 -0.000 0.000 0.292 167 T C -1.050 173.605 174.700 -0.075 0.000 1.087 167 T CA -0.655 61.417 62.100 -0.047 0.000 1.009 167 T CB 1.585 70.417 68.868 -0.060 0.000 1.203 167 T HN 1.260 nan 8.240 nan 0.000 0.518 168 M N 4.023 123.578 119.600 -0.075 0.000 2.480 168 M HA 0.393 4.873 4.480 -0.000 0.000 0.186 168 M C -2.909 173.360 176.300 -0.052 0.000 0.948 168 M CA -0.967 54.262 55.300 -0.118 0.000 0.857 168 M CB 1.748 34.234 32.600 -0.189 0.000 2.723 168 M HN 0.342 nan 8.290 nan 0.000 0.410 169 P HA 0.339 nan 4.420 nan 0.000 0.281 169 P C -1.112 176.169 177.300 -0.032 0.000 1.249 169 P CA -0.286 62.792 63.100 -0.037 0.000 0.810 169 P CB 0.815 32.484 31.700 -0.052 0.000 1.008 170 N N 2.083 120.758 118.700 -0.042 0.000 2.439 170 N HA 0.112 4.852 4.740 -0.000 0.000 0.249 170 N C 0.133 175.558 175.510 -0.143 0.000 1.003 170 N CA -0.102 52.881 53.050 -0.112 0.000 0.942 170 N CB -0.366 38.048 38.487 -0.122 0.000 1.115 170 N HN 0.164 nan 8.380 nan 0.000 0.505 171 N N 1.904 120.503 118.700 -0.168 0.000 2.184 171 N HA 0.087 4.827 4.740 -0.000 0.000 0.206 171 N C -0.889 174.500 175.510 -0.201 0.000 1.151 171 N CA -0.057 52.905 53.050 -0.148 0.000 0.878 171 N CB 0.474 38.903 38.487 -0.097 0.000 1.014 171 N HN 0.612 nan 8.380 nan 0.000 0.512 172 D N 0.229 120.410 120.400 -0.365 0.000 2.423 172 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 172 D C 0.868 176.895 176.300 -0.456 0.000 1.174 172 D CA -0.332 53.366 54.000 -0.502 0.000 1.008 172 D CB 0.460 40.581 40.800 -1.132 0.000 1.101 172 D HN 0.102 nan 8.370 nan 0.000 0.516 173 N N 0.412 118.936 118.700 -0.293 0.000 2.378 173 N HA 0.145 4.885 4.740 -0.000 0.000 0.243 173 N C -1.109 174.403 175.510 0.004 0.000 1.137 173 N CA -0.487 52.502 53.050 -0.100 0.000 0.862 173 N CB -0.585 37.910 38.487 0.014 0.000 1.116 173 N HN 0.346 nan 8.380 nan 0.000 0.499 174 F N -3.008 116.910 119.950 -0.054 0.000 2.668 174 F HA 0.581 5.108 4.527 -0.000 0.000 0.309 174 F C -1.082 174.665 175.800 -0.090 0.000 1.117 174 F CA -1.660 56.304 58.000 -0.060 0.000 0.951 174 F CB 0.623 39.588 39.000 -0.058 0.000 1.323 174 F HN -0.337 nan 8.300 nan 0.000 0.451 175 D N 1.770 122.304 120.400 0.223 0.000 2.350 175 D HA 0.288 4.928 4.640 -0.000 0.000 0.249 175 D C -0.721 175.653 176.300 0.122 0.000 1.119 175 D CA -0.045 54.019 54.000 0.107 0.000 0.886 175 D CB 1.346 42.209 40.800 0.104 0.000 1.195 175 D HN 0.485 nan 8.370 nan 0.000 0.437 176 K N 1.359 121.742 120.400 -0.028 0.000 2.185 176 K HA 0.416 4.736 4.320 -0.000 0.000 0.269 176 K C -0.660 175.946 176.600 0.009 0.000 0.987 176 K CA -0.987 55.197 56.287 -0.170 0.000 0.865 176 K CB 1.778 34.005 32.500 -0.454 0.000 1.090 176 K HN 0.178 nan 8.250 nan 0.000 0.450 177 L N 4.173 125.447 121.223 0.085 0.000 2.276 177 L HA 0.334 4.674 4.340 -0.000 0.000 0.286 177 L C -1.603 175.437 176.870 0.284 0.000 1.024 177 L CA -0.277 54.704 54.840 0.235 0.000 0.826 177 L CB 0.217 42.423 42.059 0.245 0.000 1.211 177 L HN 0.431 nan 8.230 nan 0.000 0.422 178 Y N 5.901 126.522 120.300 0.535 0.000 2.341 178 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 178 Y C -0.010 176.252 175.900 0.602 0.000 0.997 178 Y CA -0.705 57.756 58.100 0.602 0.000 1.149 178 Y CB 1.027 39.827 38.460 0.566 0.000 1.171 178 Y HN 0.343 nan 8.280 nan 0.000 0.494 179 I N 5.165 126.158 120.570 0.704 0.000 2.312 179 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 179 I C -0.253 176.130 176.117 0.444 0.000 1.008 179 I CA -1.262 60.300 61.300 0.436 0.000 1.226 179 I CB -0.358 37.827 38.000 0.308 0.000 1.371 179 I HN 0.717 nan 8.210 nan 0.000 0.468 180 W N 5.124 126.577 121.300 0.255 0.000 3.335 180 W HA 0.896 5.556 4.660 -0.000 0.000 0.335 180 W C -0.534 176.075 176.519 0.149 0.000 1.164 180 W CA -1.242 56.201 57.345 0.164 0.000 1.010 180 W CB 1.171 30.707 29.460 0.127 0.000 1.524 180 W HN 0.604 nan 8.180 nan 0.000 0.605 181 G N -0.001 109.098 108.800 0.498 0.000 2.606 181 G HA2 0.618 4.578 3.960 -0.000 0.000 0.300 181 G HA3 0.618 4.578 3.960 -0.000 0.000 0.300 181 G C -2.459 172.634 174.900 0.321 0.000 1.360 181 G CA -0.952 44.323 45.100 0.292 0.000 0.783 181 G HN 0.741 nan 8.290 nan 0.000 0.484 182 I N -0.611 120.073 120.570 0.189 0.000 2.827 182 I HA 0.487 4.657 4.170 -0.000 0.000 0.298 182 I C -1.342 174.737 176.117 -0.063 0.000 1.235 182 I CA -0.989 60.331 61.300 0.034 0.000 1.021 182 I CB 2.504 40.498 38.000 -0.008 0.000 1.259 182 I HN 0.691 nan 8.210 nan 0.000 0.427 183 H N 6.209 125.115 119.070 -0.275 0.000 2.476 183 H HA 0.390 4.946 4.556 -0.000 0.000 0.328 183 H C -1.270 173.918 175.328 -0.232 0.000 1.073 183 H CA -0.533 55.381 56.048 -0.223 0.000 1.229 183 H CB 0.914 30.559 29.762 -0.194 0.000 1.432 183 H HN 0.565 nan 8.280 nan 0.000 0.477 184 H N 6.691 125.505 119.070 -0.427 0.000 2.685 184 H HA 0.209 4.765 4.556 -0.000 0.000 0.286 184 H C -2.385 172.714 175.328 -0.382 0.000 1.102 184 H CA -1.759 54.126 56.048 -0.272 0.000 1.254 184 H CB 1.142 30.840 29.762 -0.107 0.000 1.397 184 H HN 0.483 nan 8.280 nan 0.000 0.473 185 P HA -0.017 nan 4.420 nan 0.000 0.275 185 P C 0.975 178.330 177.300 0.091 0.000 1.228 185 P CA -0.163 62.961 63.100 0.039 0.000 0.786 185 P CB 1.058 32.889 31.700 0.218 0.000 0.927 186 S N 0.291 116.066 115.700 0.124 0.000 2.387 186 S HA -0.017 4.453 4.470 -0.000 0.000 0.226 186 S C 0.835 175.497 174.600 0.102 0.000 1.026 186 S CA 0.956 59.221 58.200 0.110 0.000 0.972 186 S CB -1.079 62.194 63.200 0.122 0.000 0.814 186 S HN 0.641 nan 8.310 nan 0.000 0.477 187 T N -0.990 113.632 114.554 0.112 0.000 2.924 187 T HA 0.485 4.835 4.350 -0.000 0.000 0.291 187 T C 0.418 175.174 174.700 0.093 0.000 1.045 187 T CA -0.941 61.215 62.100 0.094 0.000 1.015 187 T CB 1.313 70.236 68.868 0.091 0.000 1.103 187 T HN -0.070 nan 8.240 nan 0.000 0.496 188 N N 0.351 119.095 118.700 0.074 0.000 2.205 188 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 188 N C 1.760 177.311 175.510 0.069 0.000 1.015 188 N CA 1.289 54.380 53.050 0.069 0.000 0.862 188 N CB -0.235 38.284 38.487 0.053 0.000 0.986 188 N HN 0.782 nan 8.380 nan 0.000 0.429 189 Q N 1.018 120.857 119.800 0.064 0.000 2.030 189 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 189 Q C 1.902 177.940 176.000 0.063 0.000 0.986 189 Q CA 1.554 57.391 55.803 0.056 0.000 0.843 189 Q CB -0.095 28.674 28.738 0.052 0.000 0.904 189 Q HN 0.359 nan 8.270 nan 0.000 0.420 190 E N -0.311 119.942 120.200 0.089 0.000 2.160 190 E HA -0.316 4.034 4.350 -0.000 0.000 0.195 190 E C 1.993 178.666 176.600 0.121 0.000 0.991 190 E CA 1.440 57.908 56.400 0.112 0.000 0.810 190 E CB 0.012 29.815 29.700 0.171 0.000 0.742 190 E HN 0.293 nan 8.360 nan 0.000 0.466 191 Q N 0.351 120.241 119.800 0.151 0.000 2.061 191 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 191 Q C 2.092 178.169 176.000 0.129 0.000 0.984 191 Q CA 3.099 59.025 55.803 0.205 0.000 0.846 191 Q CB -0.597 28.238 28.738 0.161 0.000 0.902 191 Q HN 0.415 nan 8.270 nan 0.000 0.421 192 T N -2.689 111.905 114.554 0.067 0.000 2.851 192 T HA 0.023 4.373 4.350 -0.000 0.000 0.262 192 T C 2.097 176.790 174.700 -0.011 0.000 1.043 192 T CA 1.003 63.125 62.100 0.036 0.000 1.140 192 T CB -0.650 68.239 68.868 0.035 0.000 0.872 192 T HN 0.190 nan 8.240 nan 0.000 0.446 193 S N 1.896 117.581 115.700 -0.025 0.000 2.407 193 S HA -0.015 4.455 4.470 -0.000 0.000 0.235 193 S C 1.879 176.389 174.600 -0.150 0.000 1.036 193 S CA 1.333 59.496 58.200 -0.063 0.000 1.013 193 S CB -0.507 62.665 63.200 -0.047 0.000 0.820 193 S HN 0.442 nan 8.310 nan 0.000 0.476 194 L N -1.776 119.279 121.223 -0.280 0.000 2.316 194 L HA 0.156 4.496 4.340 -0.000 0.000 0.207 194 L C 1.241 177.726 176.870 -0.642 0.000 1.070 194 L CA 0.818 55.280 54.840 -0.630 0.000 0.820 194 L CB -0.049 41.353 42.059 -1.095 0.000 0.992 194 L HN 0.312 nan 8.230 nan 0.000 0.466 195 Y N -2.913 117.381 120.300 -0.010 0.000 2.563 195 Y HA 0.339 4.888 4.550 -0.000 0.000 0.250 195 Y C 1.390 177.225 175.900 -0.108 0.000 1.126 195 Y CA -0.377 57.624 58.100 -0.165 0.000 1.231 195 Y CB 0.488 38.718 38.460 -0.384 0.000 1.288 195 Y HN -0.232 nan 8.280 nan 0.000 0.537 196 V N -1.553 118.397 119.914 0.059 0.000 0.516 196 V HA -0.454 3.666 4.120 -0.000 0.000 0.092 196 V C 0.687 176.811 176.094 0.050 0.000 2.243 196 V CA 1.842 64.178 62.300 0.061 0.000 3.573 196 V CB -1.144 30.738 31.823 0.099 0.000 0.862 196 V HN 0.358 nan 8.190 nan 0.000 0.902 197 Q N -0.243 119.579 119.800 0.035 0.000 2.315 197 Q HA 0.512 4.852 4.340 -0.000 0.000 0.289 197 Q C 1.049 177.065 176.000 0.027 0.000 1.044 197 Q CA 0.973 56.787 55.803 0.018 0.000 0.920 197 Q CB 0.824 29.549 28.738 -0.022 0.000 1.214 197 Q HN 0.709 nan 8.270 nan 0.000 0.392 198 A N 2.082 124.918 122.820 0.025 0.000 2.067 198 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 198 A C 0.716 178.316 177.584 0.026 0.000 1.158 198 A CA 1.203 53.259 52.037 0.031 0.000 0.661 198 A CB 0.313 19.329 19.000 0.026 0.000 0.801 198 A HN 0.471 nan 8.150 nan 0.000 0.452 199 S N -1.646 114.058 115.700 0.006 0.000 2.668 199 S HA 0.563 5.033 4.470 -0.000 0.000 0.277 199 S C -0.044 174.528 174.600 -0.045 0.000 1.170 199 S CA -0.026 58.168 58.200 -0.011 0.000 0.994 199 S CB 0.812 64.010 63.200 -0.004 0.000 1.051 199 S HN 0.752 nan 8.310 nan 0.000 0.484 200 G N 2.358 111.107 108.800 -0.085 0.000 2.642 200 G HA2 0.815 4.775 3.960 -0.000 0.000 0.291 200 G HA3 0.815 4.775 3.960 -0.000 0.000 0.291 200 G C -0.903 173.921 174.900 -0.127 0.000 1.345 200 G CA -0.720 44.292 45.100 -0.148 0.000 1.043 200 G HN 0.793 nan 8.290 nan 0.000 0.528 201 R N -1.527 118.885 120.500 -0.147 0.000 2.736 201 R HA 0.386 4.726 4.340 -0.000 0.000 0.250 201 R C -2.290 173.935 176.300 -0.125 0.000 1.098 201 R CA -0.373 55.659 56.100 -0.114 0.000 0.978 201 R CB 1.782 32.035 30.300 -0.078 0.000 1.263 201 R HN 0.439 nan 8.270 nan 0.000 0.460 202 V N 2.407 122.243 119.914 -0.131 0.000 2.588 202 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 202 V C -0.462 175.510 176.094 -0.203 0.000 1.042 202 V CA -0.600 61.597 62.300 -0.171 0.000 0.877 202 V CB 2.205 33.926 31.823 -0.171 0.000 0.996 202 V HN 0.784 nan 8.190 nan 0.000 0.425 203 T N 3.877 118.290 114.554 -0.236 0.000 2.881 203 T HA 0.602 4.952 4.350 -0.000 0.000 0.291 203 T C -0.704 173.806 174.700 -0.316 0.000 0.990 203 T CA -0.375 61.589 62.100 -0.225 0.000 0.976 203 T CB 1.588 70.377 68.868 -0.132 0.000 0.970 203 T HN 0.361 nan 8.240 nan 0.000 0.438 204 V N 3.677 123.357 119.914 -0.389 0.000 2.540 204 V HA 0.849 4.968 4.120 -0.000 0.000 0.302 204 V C -0.166 175.816 176.094 -0.186 0.000 1.035 204 V CA -0.693 61.350 62.300 -0.428 0.000 0.873 204 V CB 1.791 33.082 31.823 -0.887 0.000 0.992 204 V HN 1.072 nan 8.190 nan 0.000 0.428 205 S N 2.310 117.932 115.700 -0.129 0.000 2.607 205 S HA 0.931 5.401 4.470 -0.000 0.000 0.273 205 S C -0.479 174.104 174.600 -0.028 0.000 1.148 205 S CA -0.400 57.767 58.200 -0.056 0.000 0.833 205 S CB 2.406 65.573 63.200 -0.054 0.000 1.130 205 S HN 0.957 nan 8.310 nan 0.000 0.470 206 T N -1.603 112.950 114.554 -0.002 0.000 2.669 206 T HA 0.551 4.901 4.350 -0.000 0.000 0.283 206 T C 0.696 175.398 174.700 0.005 0.000 1.019 206 T CA -1.120 60.986 62.100 0.010 0.000 1.039 206 T CB 1.099 69.992 68.868 0.042 0.000 1.374 206 T HN 0.537 nan 8.240 nan 0.000 0.523 207 R N -0.012 120.492 120.500 0.007 0.000 2.096 207 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 207 R C 2.639 178.945 176.300 0.009 0.000 1.127 207 R CA 1.210 57.312 56.100 0.004 0.000 0.968 207 R CB -0.211 30.091 30.300 0.003 0.000 0.861 207 R HN 0.550 nan 8.270 nan 0.000 0.440 208 R N 0.499 121.010 120.500 0.018 0.000 2.056 208 R HA -0.014 4.326 4.340 -0.000 0.000 0.227 208 R C 1.480 177.791 176.300 0.018 0.000 1.149 208 R CA 1.374 57.488 56.100 0.022 0.000 0.937 208 R CB -0.213 30.108 30.300 0.035 0.000 0.835 208 R HN 0.160 nan 8.270 nan 0.000 0.430 209 S N 0.432 116.145 115.700 0.022 0.000 2.745 209 S HA 0.350 4.820 4.470 -0.000 0.000 0.292 209 S C -0.648 173.955 174.600 0.004 0.000 1.133 209 S CA -0.878 57.330 58.200 0.014 0.000 0.998 209 S CB 1.838 65.050 63.200 0.019 0.000 1.087 209 S HN 0.313 nan 8.310 nan 0.000 0.551 210 Q N -0.150 119.648 119.800 -0.004 0.000 2.353 210 Q HA 0.559 4.899 4.340 -0.000 0.000 0.275 210 Q C -2.027 173.967 176.000 -0.012 0.000 1.029 210 Q CA -0.873 54.920 55.803 -0.016 0.000 0.848 210 Q CB 1.462 30.185 28.738 -0.025 0.000 1.390 210 Q HN 0.736 nan 8.270 nan 0.000 0.401 211 Q N 1.188 120.980 119.800 -0.013 0.000 2.304 211 Q HA 0.519 4.859 4.340 -0.000 0.000 0.270 211 Q C -1.355 174.617 176.000 -0.047 0.000 1.035 211 Q CA -0.651 55.153 55.803 0.002 0.000 0.781 211 Q CB 2.868 31.670 28.738 0.107 0.000 1.261 211 Q HN 0.677 nan 8.270 nan 0.000 0.444 212 T N 2.820 117.340 114.554 -0.056 0.000 2.792 212 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 212 T C -0.668 173.982 174.700 -0.084 0.000 0.990 212 T CA -0.405 61.649 62.100 -0.077 0.000 0.960 212 T CB 0.530 69.362 68.868 -0.060 0.000 0.939 212 T HN 0.285 nan 8.240 nan 0.000 0.439 213 I N 3.384 123.889 120.570 -0.109 0.000 2.465 213 I HA 0.478 4.648 4.170 -0.000 0.000 0.291 213 I C -0.411 175.662 176.117 -0.072 0.000 1.014 213 I CA -0.518 60.717 61.300 -0.109 0.000 1.093 213 I CB 1.729 39.586 38.000 -0.239 0.000 1.267 213 I HN 0.550 nan 8.210 nan 0.000 0.431 214 I N 7.738 128.290 120.570 -0.029 0.000 2.362 214 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 214 I C -1.977 174.133 176.117 -0.010 0.000 0.994 214 I CA -1.843 59.437 61.300 -0.032 0.000 1.158 214 I CB 1.562 39.553 38.000 -0.013 0.000 1.315 214 I HN 0.335 nan 8.210 nan 0.000 0.451 215 P HA 0.019 nan 4.420 nan 0.000 0.268 215 P C -1.039 176.308 177.300 0.077 0.000 1.208 215 P CA -0.126 62.882 63.100 -0.153 0.000 0.777 215 P CB 0.704 32.265 31.700 -0.232 0.000 0.875 216 N N 1.451 120.356 118.700 0.341 0.000 2.448 216 N HA 0.356 5.096 4.740 -0.000 0.000 0.279 216 N C -0.952 174.671 175.510 0.189 0.000 1.025 216 N CA -0.575 52.611 53.050 0.228 0.000 0.898 216 N CB 0.319 38.907 38.487 0.168 0.000 1.303 216 N HN 0.213 nan 8.380 nan 0.000 0.495 217 I N 2.419 123.052 120.570 0.106 0.000 2.395 217 I HA 0.648 4.818 4.170 -0.000 0.000 0.289 217 I C 1.134 177.292 176.117 0.068 0.000 1.023 217 I CA 0.106 61.460 61.300 0.089 0.000 1.350 217 I CB 1.107 39.153 38.000 0.076 0.000 1.409 217 I HN 0.646 nan 8.210 nan 0.000 0.507 218 G N 3.113 111.953 108.800 0.066 0.000 2.321 218 G HA2 0.216 4.176 3.960 -0.000 0.000 0.298 218 G HA3 0.216 4.176 3.960 -0.000 0.000 0.298 218 G C -1.539 173.394 174.900 0.055 0.000 1.385 218 G CA -0.799 44.333 45.100 0.053 0.000 0.856 218 G HN 0.436 nan 8.290 nan 0.000 0.584 219 S N -0.130 115.603 115.700 0.056 0.000 2.537 219 S HA 0.750 5.220 4.470 -0.000 0.000 0.275 219 S C 0.286 174.917 174.600 0.051 0.000 1.272 219 S CA -0.357 57.885 58.200 0.069 0.000 1.050 219 S CB 1.384 64.634 63.200 0.083 0.000 0.961 219 S HN 0.621 nan 8.310 nan 0.000 0.496 220 R N 1.445 121.979 120.500 0.056 0.000 2.919 220 R HA 0.600 4.939 4.340 -0.000 0.000 0.260 220 R C -2.838 173.506 176.300 0.073 0.000 1.067 220 R CA -2.100 54.022 56.100 0.038 0.000 1.003 220 R CB -0.059 30.247 30.300 0.009 0.000 1.192 220 R HN 0.325 nan 8.270 nan 0.000 0.488 221 P HA -0.143 nan 4.420 nan 0.000 0.266 221 P C -0.659 176.738 177.300 0.163 0.000 1.193 221 P CA 0.000 63.165 63.100 0.107 0.000 0.770 221 P CB 0.425 32.162 31.700 0.062 0.000 0.836 222 W N 4.143 125.433 121.300 -0.017 0.000 2.489 222 W HA 0.188 4.847 4.660 -0.000 0.000 0.327 222 W C -1.410 175.093 176.519 -0.027 0.000 1.436 222 W CA 0.345 57.679 57.345 -0.018 0.000 1.315 222 W CB 0.351 29.802 29.460 -0.016 0.000 1.373 222 W HN 0.039 nan 8.180 nan 0.000 0.557 223 V N 8.277 128.017 119.914 -0.290 0.000 2.483 223 V HA 0.261 4.381 4.120 -0.000 0.000 0.297 223 V C 0.409 176.236 176.094 -0.445 0.000 1.027 223 V CA -0.939 61.206 62.300 -0.258 0.000 0.855 223 V CB 1.644 33.382 31.823 -0.142 0.000 0.995 223 V HN 0.645 nan 8.190 nan 0.000 0.424 224 R N 3.688 123.982 120.500 -0.343 0.000 3.405 224 R HA -0.247 4.092 4.340 -0.000 0.000 0.258 224 R C 1.227 177.239 176.300 -0.480 0.000 1.030 224 R CA 0.765 56.687 56.100 -0.297 0.000 0.691 224 R CB -1.625 28.556 30.300 -0.198 0.000 1.093 224 R HN 1.578 nan 8.270 nan 0.000 0.448 225 G N -1.117 107.113 108.800 -0.950 0.000 2.241 225 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.244 225 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.244 225 G C 0.189 174.147 174.900 -1.570 0.000 0.998 225 G CA 0.249 44.629 45.100 -1.200 0.000 0.621 225 G HN 0.248 nan 8.290 nan 0.000 0.519 226 L N 0.779 121.336 121.223 -1.109 0.000 2.334 226 L HA 0.674 5.014 4.340 -0.000 0.000 0.275 226 L C 1.215 177.808 176.870 -0.461 0.000 1.036 226 L CA -0.415 54.030 54.840 -0.657 0.000 0.807 226 L CB 1.889 43.635 42.059 -0.522 0.000 1.231 226 L HN 0.035 nan 8.230 nan 0.000 0.438 227 S N -0.703 114.909 115.700 -0.147 0.000 2.512 227 S HA 0.072 4.542 4.470 -0.000 0.000 0.216 227 S C 0.683 175.312 174.600 0.048 0.000 1.006 227 S CA -0.265 57.960 58.200 0.042 0.000 0.915 227 S CB 0.389 63.696 63.200 0.179 0.000 0.824 227 S HN 0.809 nan 8.310 nan 0.000 0.497 228 S N 1.682 117.418 115.700 0.060 0.000 2.671 228 S HA 0.703 5.173 4.470 -0.000 0.000 0.272 228 S C -0.164 174.539 174.600 0.171 0.000 1.174 228 S CA -0.748 57.527 58.200 0.125 0.000 1.004 228 S CB 0.867 64.194 63.200 0.212 0.000 1.077 228 S HN 0.143 nan 8.310 nan 0.000 0.553 229 R N -0.892 119.742 120.500 0.224 0.000 2.692 229 R HA 0.500 4.840 4.340 -0.000 0.000 0.269 229 R C -1.575 174.908 176.300 0.304 0.000 1.030 229 R CA -0.452 55.826 56.100 0.297 0.000 0.882 229 R CB 1.120 31.500 30.300 0.134 0.000 1.250 229 R HN 0.704 nan 8.270 nan 0.000 0.465 230 I N 0.574 121.346 120.570 0.336 0.000 2.493 230 I HA 0.317 4.487 4.170 -0.000 0.000 0.298 230 I C -0.063 176.201 176.117 0.245 0.000 0.998 230 I CA -0.411 61.028 61.300 0.231 0.000 1.137 230 I CB 2.190 40.255 38.000 0.109 0.000 1.310 230 I HN 0.327 nan 8.210 nan 0.000 0.445 231 S N 6.194 122.037 115.700 0.238 0.000 2.449 231 S HA 0.542 5.012 4.470 -0.000 0.000 0.310 231 S C -0.347 174.268 174.600 0.025 0.000 1.096 231 S CA -0.529 57.767 58.200 0.160 0.000 1.095 231 S CB 0.944 64.352 63.200 0.347 0.000 1.007 231 S HN 0.235 nan 8.310 nan 0.000 0.474 232 I N 3.963 124.423 120.570 -0.184 0.000 2.365 232 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 232 I C -0.532 175.221 176.117 -0.606 0.000 1.004 232 I CA -0.263 60.873 61.300 -0.274 0.000 1.311 232 I CB 0.303 38.169 38.000 -0.224 0.000 1.401 232 I HN 0.600 nan 8.210 nan 0.000 0.491 233 Y N 5.118 125.067 120.300 -0.585 0.000 2.693 233 Y HA 0.653 5.203 4.550 -0.000 0.000 0.331 233 Y C -0.141 175.318 175.900 -0.735 0.000 1.092 233 Y CA -0.674 56.928 58.100 -0.830 0.000 1.131 233 Y CB 1.716 39.264 38.460 -1.520 0.000 1.318 233 Y HN 0.550 nan 8.280 nan 0.000 0.510 234 W N -0.946 120.088 121.300 -0.444 0.000 3.296 234 W HA 0.703 5.363 4.660 -0.000 0.000 0.314 234 W C -2.254 174.393 176.519 0.214 0.000 1.238 234 W CA -1.047 56.230 57.345 -0.113 0.000 1.193 234 W CB 1.295 30.717 29.460 -0.063 0.000 1.383 234 W HN 0.450 nan 8.180 nan 0.000 0.545 235 T N 2.861 117.808 114.554 0.654 0.000 2.971 235 T HA 0.498 4.848 4.350 -0.000 0.000 0.304 235 T C -0.667 174.386 174.700 0.590 0.000 1.038 235 T CA -0.560 61.864 62.100 0.540 0.000 1.007 235 T CB 2.150 71.352 68.868 0.557 0.000 1.055 235 T HN 0.346 nan 8.240 nan 0.000 0.451 236 I N 2.780 123.634 120.570 0.473 0.000 2.321 236 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 236 I C -0.386 175.902 176.117 0.286 0.000 0.998 236 I CA -0.913 60.614 61.300 0.378 0.000 1.227 236 I CB 1.430 39.632 38.000 0.336 0.000 1.368 236 I HN 0.298 nan 8.210 nan 0.000 0.466 237 V N 7.096 127.175 119.914 0.274 0.000 2.370 237 V HA 0.311 4.431 4.120 -0.000 0.000 0.279 237 V C 0.345 176.493 176.094 0.089 0.000 1.029 237 V CA -0.969 61.448 62.300 0.195 0.000 0.870 237 V CB 1.157 33.142 31.823 0.270 0.000 0.984 237 V HN 0.551 nan 8.190 nan 0.000 0.451 238 K N 4.788 125.225 120.400 0.061 0.000 2.202 238 K HA 0.347 4.667 4.320 -0.000 0.000 0.264 238 K C -2.531 174.049 176.600 -0.032 0.000 1.010 238 K CA -2.085 54.213 56.287 0.019 0.000 0.940 238 K CB 0.719 33.236 32.500 0.028 0.000 0.983 238 K HN 0.314 nan 8.250 nan 0.000 0.475 239 P HA -0.102 nan 4.420 nan 0.000 0.260 239 P C 0.672 177.933 177.300 -0.066 0.000 1.172 239 P CA 1.220 64.255 63.100 -0.108 0.000 0.760 239 P CB 0.225 31.866 31.700 -0.098 0.000 0.773 240 G N 1.826 110.582 108.800 -0.072 0.000 2.241 240 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 240 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 240 G C 0.310 175.191 174.900 -0.032 0.000 0.998 240 G CA 0.008 45.079 45.100 -0.048 0.000 0.621 240 G HN 0.563 nan 8.290 nan 0.000 0.519 241 D N -0.300 120.086 120.400 -0.023 0.000 2.423 241 D HA 0.628 5.267 4.640 -0.000 0.000 0.255 241 D C 0.058 176.355 176.300 -0.004 0.000 1.174 241 D CA 0.331 54.328 54.000 -0.005 0.000 1.008 241 D CB 1.776 42.585 40.800 0.016 0.000 1.101 241 D HN 0.655 nan 8.370 nan 0.000 0.516 242 V N 2.274 122.190 119.914 0.002 0.000 2.686 242 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 242 V C -1.180 174.912 176.094 -0.003 0.000 1.065 242 V CA -0.858 61.439 62.300 -0.004 0.000 0.894 242 V CB 1.777 33.586 31.823 -0.022 0.000 1.004 242 V HN 0.431 nan 8.190 nan 0.000 0.424 243 L N 7.104 128.320 121.223 -0.012 0.000 2.331 243 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 243 L C -0.555 176.274 176.870 -0.067 0.000 1.106 243 L CA 0.558 55.360 54.840 -0.063 0.000 0.824 243 L CB 1.410 43.345 42.059 -0.207 0.000 1.142 243 L HN 0.564 nan 8.230 nan 0.000 0.443 244 V N 7.283 127.150 119.914 -0.079 0.000 2.349 244 V HA 0.395 4.514 4.120 -0.000 0.000 0.284 244 V C 0.126 176.149 176.094 -0.118 0.000 1.014 244 V CA -0.453 61.802 62.300 -0.074 0.000 0.826 244 V CB 1.122 32.909 31.823 -0.059 0.000 1.009 244 V HN 0.591 nan 8.190 nan 0.000 0.431 245 I N 4.855 125.367 120.570 -0.096 0.000 2.385 245 I HA 0.488 4.658 4.170 -0.000 0.000 0.294 245 I C 0.036 176.122 176.117 -0.050 0.000 0.988 245 I CA -0.135 61.085 61.300 -0.133 0.000 1.265 245 I CB 1.402 39.365 38.000 -0.061 0.000 1.388 245 I HN 0.559 nan 8.210 nan 0.000 0.480 246 N N 4.261 122.906 118.700 -0.091 0.000 2.542 246 N HA 0.292 5.032 4.740 -0.000 0.000 0.288 246 N C -1.870 173.609 175.510 -0.051 0.000 1.115 246 N CA -0.123 52.904 53.050 -0.038 0.000 0.924 246 N CB 2.099 40.556 38.487 -0.050 0.000 1.526 246 N HN 0.618 nan 8.380 nan 0.000 0.515 247 S N 2.545 118.252 115.700 0.011 0.000 2.566 247 S HA 0.308 4.778 4.470 -0.000 0.000 0.273 247 S C -0.303 174.356 174.600 0.098 0.000 1.157 247 S CA -0.680 57.526 58.200 0.010 0.000 0.938 247 S CB 0.440 63.632 63.200 -0.013 0.000 1.087 247 S HN 0.683 nan 8.310 nan 0.000 0.474 248 N N 2.491 121.215 118.700 0.039 0.000 2.251 248 N HA 0.509 5.249 4.740 -0.000 0.000 0.217 248 N C 0.246 175.687 175.510 -0.115 0.000 1.124 248 N CA 0.174 53.268 53.050 0.073 0.000 0.843 248 N CB 0.909 39.417 38.487 0.036 0.000 1.024 248 N HN 0.921 nan 8.380 nan 0.000 0.501 249 G N -0.450 108.186 108.800 -0.273 0.000 2.358 249 G HA2 0.209 4.169 3.960 -0.000 0.000 0.303 249 G HA3 0.209 4.169 3.960 -0.000 0.000 0.303 249 G C -0.637 173.882 174.900 -0.635 0.000 1.537 249 G CA -0.549 44.077 45.100 -0.791 0.000 0.928 249 G HN 0.129 nan 8.290 nan 0.000 0.656 250 N N -2.542 115.506 118.700 -1.087 0.000 2.936 250 N HA -0.187 4.553 4.740 -0.000 0.000 0.236 250 N C 0.466 175.737 175.510 -0.400 0.000 0.930 250 N CA 1.117 53.558 53.050 -1.014 0.000 0.966 250 N CB -1.019 37.067 38.487 -0.667 0.000 1.090 250 N HN 1.193 nan 8.380 nan 0.000 0.592 251 L N 1.750 122.848 121.223 -0.210 0.000 2.499 251 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 251 L C 0.001 176.841 176.870 -0.051 0.000 1.195 251 L CA 0.438 55.220 54.840 -0.097 0.000 0.882 251 L CB 0.245 42.236 42.059 -0.113 0.000 1.133 251 L HN 0.093 nan 8.230 nan 0.000 0.483 252 I N 6.745 127.313 120.570 -0.003 0.000 2.377 252 I HA 0.284 4.454 4.170 -0.000 0.000 0.282 252 I C 0.693 176.840 176.117 0.051 0.000 1.091 252 I CA -0.299 61.018 61.300 0.029 0.000 1.207 252 I CB -0.088 37.952 38.000 0.067 0.000 1.429 252 I HN 0.783 nan 8.210 nan 0.000 0.491 253 A N 9.611 132.347 122.820 -0.139 0.000 2.466 253 A HA 0.488 4.808 4.320 -0.000 0.000 0.238 253 A C -2.202 175.387 177.584 0.008 0.000 1.074 253 A CA -0.640 51.248 52.037 -0.247 0.000 0.774 253 A CB -0.340 18.128 19.000 -0.886 0.000 1.015 253 A HN 0.406 nan 8.150 nan 0.000 0.498 254 P HA 0.329 nan 4.420 nan 0.000 0.281 254 P C -0.233 177.233 177.300 0.276 0.000 1.249 254 P CA -0.428 62.828 63.100 0.260 0.000 0.810 254 P CB 1.122 33.070 31.700 0.413 0.000 1.008 255 R N 0.665 121.454 120.500 0.482 0.000 2.280 255 R HA 0.353 4.693 4.340 -0.000 0.000 0.195 255 R C 1.178 177.890 176.300 0.687 0.000 0.935 255 R CA 0.524 56.973 56.100 0.583 0.000 1.033 255 R CB 0.161 30.759 30.300 0.497 0.000 0.964 255 R HN 0.717 nan 8.270 nan 0.000 0.489 256 G N -0.345 108.882 108.800 0.713 0.000 2.392 256 G HA2 0.156 4.115 3.960 -0.000 0.000 0.260 256 G HA3 0.156 4.115 3.960 -0.000 0.000 0.260 256 G C -1.968 172.958 174.900 0.043 0.000 1.226 256 G CA -0.722 44.499 45.100 0.200 0.000 0.913 256 G HN 0.122 nan 8.290 nan 0.000 0.483 257 Y N -0.955 118.995 120.300 -0.583 0.000 2.570 257 Y HA 0.871 5.421 4.550 -0.000 0.000 0.345 257 Y C -1.193 174.374 175.900 -0.555 0.000 1.014 257 Y CA -2.674 55.084 58.100 -0.571 0.000 1.063 257 Y CB 1.144 39.151 38.460 -0.755 0.000 1.272 257 Y HN 0.416 nan 8.280 nan 0.000 0.477 258 F N 1.418 121.509 119.950 0.234 0.000 2.397 258 F HA 0.488 5.015 4.527 -0.000 0.000 0.331 258 F C 0.438 176.390 175.800 0.253 0.000 1.090 258 F CA -0.851 57.299 58.000 0.250 0.000 1.065 258 F CB 1.611 40.751 39.000 0.234 0.000 1.184 258 F HN 0.412 nan 8.300 nan 0.000 0.499 259 K N 3.330 123.936 120.400 0.345 0.000 2.276 259 K HA 0.361 4.681 4.320 -0.000 0.000 0.283 259 K C -0.675 175.969 176.600 0.074 0.000 1.044 259 K CA -0.343 56.031 56.287 0.145 0.000 0.944 259 K CB 0.572 33.042 32.500 -0.051 0.000 1.012 259 K HN 0.590 nan 8.250 nan 0.000 0.472 260 M N 4.925 124.554 119.600 0.048 0.000 2.080 260 M HA 0.286 4.766 4.480 -0.000 0.000 0.350 260 M C -0.007 176.274 176.300 -0.032 0.000 1.173 260 M CA -0.187 55.125 55.300 0.019 0.000 1.052 260 M CB 1.224 33.855 32.600 0.052 0.000 1.577 260 M HN 0.407 nan 8.290 nan 0.000 0.455 261 R N 1.012 121.470 120.500 -0.069 0.000 2.782 261 R HA 0.688 5.028 4.340 -0.000 0.000 0.258 261 R C -0.019 176.243 176.300 -0.063 0.000 1.055 261 R CA -0.667 55.384 56.100 -0.082 0.000 1.065 261 R CB 1.824 32.048 30.300 -0.125 0.000 1.172 261 R HN 0.678 nan 8.270 nan 0.000 0.510 262 T N -1.783 112.741 114.554 -0.050 0.000 2.863 262 T HA 0.796 5.146 4.350 -0.000 0.000 0.285 262 T C 0.142 174.819 174.700 -0.038 0.000 1.009 262 T CA -0.494 61.585 62.100 -0.035 0.000 0.989 262 T CB 2.134 70.993 68.868 -0.014 0.000 1.004 262 T HN 0.793 nan 8.240 nan 0.000 0.455 263 G N 1.838 110.621 108.800 -0.029 0.000 2.393 263 G HA2 0.341 4.301 3.960 -0.000 0.000 0.264 263 G HA3 0.341 4.301 3.960 -0.000 0.000 0.264 263 G C -0.629 174.277 174.900 0.010 0.000 1.221 263 G CA -0.357 44.733 45.100 -0.017 0.000 0.912 263 G HN 0.886 nan 8.290 nan 0.000 0.483 264 K N 0.021 120.441 120.400 0.034 0.000 2.500 264 K HA 0.475 4.795 4.320 -0.000 0.000 0.206 264 K C 0.341 177.049 176.600 0.181 0.000 1.034 264 K CA 0.010 56.346 56.287 0.082 0.000 1.179 264 K CB 0.415 32.958 32.500 0.073 0.000 0.884 264 K HN 0.163 nan 8.250 nan 0.000 0.493 265 S N 0.599 116.360 115.700 0.101 0.000 2.580 265 S HA 0.274 4.744 4.470 -0.000 0.000 0.274 265 S C -0.505 174.212 174.600 0.194 0.000 1.329 265 S CA -0.452 57.818 58.200 0.117 0.000 1.036 265 S CB 1.326 64.476 63.200 -0.083 0.000 0.919 265 S HN 0.465 nan 8.310 nan 0.000 0.515 266 S N 1.249 117.078 115.700 0.215 0.000 2.757 266 S HA 0.738 5.208 4.470 -0.000 0.000 0.285 266 S C -1.715 172.915 174.600 0.050 0.000 1.196 266 S CA -0.705 57.574 58.200 0.133 0.000 0.856 266 S CB 0.688 63.972 63.200 0.140 0.000 1.212 266 S HN 0.657 nan 8.310 nan 0.000 0.516 267 I N 1.495 122.035 120.570 -0.051 0.000 2.969 267 I HA 0.736 4.906 4.170 -0.000 0.000 0.307 267 I C -1.440 174.618 176.117 -0.098 0.000 1.149 267 I CA -0.857 60.371 61.300 -0.119 0.000 1.008 267 I CB 1.968 39.840 38.000 -0.213 0.000 1.232 267 I HN 0.847 nan 8.210 nan 0.000 0.435 268 M N 5.403 124.953 119.600 -0.083 0.000 2.413 268 M HA 0.502 4.982 4.480 -0.000 0.000 0.287 268 M C -1.800 174.475 176.300 -0.042 0.000 1.186 268 M CA -0.629 54.635 55.300 -0.059 0.000 0.927 268 M CB 2.380 34.942 32.600 -0.063 0.000 1.715 268 M HN 0.516 nan 8.290 nan 0.000 0.478 269 R N 2.450 122.929 120.500 -0.036 0.000 2.229 269 R HA 0.618 4.957 4.340 -0.000 0.000 0.328 269 R C -1.009 175.278 176.300 -0.021 0.000 1.009 269 R CA -0.399 55.685 56.100 -0.027 0.000 0.864 269 R CB 1.612 31.895 30.300 -0.028 0.000 1.085 269 R HN 0.640 nan 8.270 nan 0.000 0.453 270 S N 1.277 116.966 115.700 -0.018 0.000 2.542 270 S HA 0.151 4.621 4.470 -0.000 0.000 0.276 270 S C -1.195 173.400 174.600 -0.009 0.000 1.148 270 S CA -0.836 57.356 58.200 -0.012 0.000 0.886 270 S CB 1.337 64.529 63.200 -0.013 0.000 1.109 270 S HN 0.562 nan 8.310 nan 0.000 0.458 271 D N 2.357 122.755 120.400 -0.002 0.000 2.525 271 D HA 0.358 4.998 4.640 -0.000 0.000 0.229 271 D C 0.371 176.673 176.300 0.004 0.000 1.202 271 D CA 0.090 54.091 54.000 0.002 0.000 0.828 271 D CB 0.823 41.627 40.800 0.007 0.000 1.008 271 D HN 0.615 nan 8.370 nan 0.000 0.493 272 A N 2.061 124.882 122.820 0.002 0.000 2.331 272 A HA 0.485 4.805 4.320 -0.000 0.000 0.283 272 A C -2.185 175.401 177.584 0.003 0.000 1.142 272 A CA -1.138 50.902 52.037 0.006 0.000 0.812 272 A CB 0.371 19.377 19.000 0.010 0.000 1.074 272 A HN -0.083 nan 8.150 nan 0.000 0.497 273 P HA 0.170 nan 4.420 nan 0.000 0.268 273 P C -0.446 176.857 177.300 0.005 0.000 1.204 273 P CA 0.096 63.199 63.100 0.005 0.000 0.768 273 P CB 0.380 32.085 31.700 0.008 0.000 0.842 274 I N 2.875 123.445 120.570 0.001 0.000 2.779 274 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 274 I C 1.043 177.165 176.117 0.009 0.000 1.134 274 I CA 1.126 62.428 61.300 0.004 0.000 1.398 274 I CB 0.095 38.092 38.000 -0.004 0.000 1.404 274 I HN 0.367 nan 8.210 nan 0.000 0.587 275 D N 1.522 121.930 120.400 0.013 0.000 2.623 275 D HA 0.214 4.854 4.640 -0.000 0.000 0.241 275 D C -1.386 174.923 176.300 0.015 0.000 1.241 275 D CA -0.482 53.526 54.000 0.013 0.000 0.788 275 D CB 1.881 42.690 40.800 0.015 0.000 1.413 275 D HN 0.363 nan 8.370 nan 0.000 0.429 276 T N 1.677 116.238 114.554 0.012 0.000 2.739 276 T HA 0.561 4.911 4.350 -0.000 0.000 0.298 276 T C 0.083 174.790 174.700 0.011 0.000 0.929 276 T CA -0.121 61.985 62.100 0.011 0.000 1.014 276 T CB -0.877 67.996 68.868 0.008 0.000 0.914 276 T HN 0.539 nan 8.240 nan 0.000 0.509 277 c N 2.013 120.621 118.600 0.012 0.000 3.211 277 c HA 0.667 5.237 4.570 -0.000 0.000 0.350 277 c C -1.474 172.622 174.090 0.010 0.000 1.413 277 c CA -1.459 54.877 56.329 0.011 0.000 1.203 277 c CB 0.351 42.870 42.510 0.015 0.000 1.506 277 c HN 0.723 nan 8.230 nan 0.000 0.448 278 I N 2.087 122.660 120.570 0.006 0.000 2.389 278 I HA 0.621 4.791 4.170 -0.000 0.000 0.288 278 I C -0.265 175.858 176.117 0.009 0.000 0.999 278 I CA 0.009 61.309 61.300 -0.001 0.000 1.129 278 I CB 1.736 39.727 38.000 -0.014 0.000 1.288 278 I HN 0.739 nan 8.210 nan 0.000 0.444 279 S N 4.280 119.992 115.700 0.020 0.000 2.572 279 S HA 0.250 4.720 4.470 -0.000 0.000 0.274 279 S C 0.443 175.081 174.600 0.065 0.000 1.150 279 S CA -0.734 57.491 58.200 0.041 0.000 0.944 279 S CB 2.428 65.666 63.200 0.063 0.000 1.071 279 S HN 0.558 nan 8.310 nan 0.000 0.479 280 E N 0.338 120.574 120.200 0.060 0.000 2.150 280 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 280 E C 0.661 177.409 176.600 0.245 0.000 0.985 280 E CA 0.693 57.165 56.400 0.120 0.000 0.814 280 E CB 0.200 29.936 29.700 0.060 0.000 0.752 280 E HN 0.549 nan 8.360 nan 0.000 0.466 281 c N 2.311 121.000 118.600 0.149 0.000 2.281 281 c HA 0.451 5.021 4.570 -0.000 0.000 0.325 281 c C -0.250 173.923 174.090 0.138 0.000 1.282 281 c CA -0.948 55.454 56.329 0.122 0.000 1.640 281 c CB -0.797 41.757 42.510 0.073 0.000 2.288 281 c HN 0.064 nan 8.230 nan 0.000 0.507 282 I N 6.102 126.770 120.570 0.163 0.000 2.437 282 I HA 0.553 4.723 4.170 -0.000 0.000 0.298 282 I C 0.603 176.788 176.117 0.112 0.000 0.984 282 I CA 0.185 61.573 61.300 0.147 0.000 1.214 282 I CB 1.659 39.763 38.000 0.174 0.000 1.365 282 I HN 0.832 nan 8.210 nan 0.000 0.469 283 T N 1.625 116.227 114.554 0.079 0.000 2.903 283 T HA 0.453 4.803 4.350 -0.000 0.000 0.299 283 T C -2.469 172.253 174.700 0.037 0.000 1.093 283 T CA -1.806 60.328 62.100 0.058 0.000 1.002 283 T CB 2.307 71.210 68.868 0.059 0.000 1.127 283 T HN 0.214 nan 8.240 nan 0.000 0.488 284 P HA -0.038 nan 4.420 nan 0.000 0.222 284 P C 0.637 177.945 177.300 0.014 0.000 1.142 284 P CA 1.014 64.118 63.100 0.008 0.000 0.788 284 P CB -0.246 31.451 31.700 -0.005 0.000 0.767 285 N N -1.265 117.449 118.700 0.023 0.000 2.398 285 N HA 0.266 5.006 4.740 -0.000 0.000 0.188 285 N C 0.733 176.261 175.510 0.030 0.000 1.122 285 N CA 0.516 53.582 53.050 0.026 0.000 0.866 285 N CB 0.241 38.748 38.487 0.033 0.000 0.970 285 N HN 0.113 nan 8.380 nan 0.000 0.462 286 G N -0.913 107.907 108.800 0.033 0.000 2.371 286 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.663 286 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.663 286 G C -0.927 174.003 174.900 0.051 0.000 1.311 286 G CA -1.001 44.122 45.100 0.038 0.000 0.985 286 G HN 0.010 nan 8.290 nan 0.000 0.566 287 S N -0.601 115.131 115.700 0.054 0.000 2.585 287 S HA 0.657 5.127 4.470 -0.000 0.000 0.273 287 S C 0.626 175.261 174.600 0.058 0.000 1.339 287 S CA 0.524 58.764 58.200 0.066 0.000 1.028 287 S CB 0.374 63.615 63.200 0.068 0.000 0.906 287 S HN 1.299 nan 8.310 nan 0.000 0.528 288 I N -0.384 120.223 120.570 0.062 0.000 2.769 288 I HA 0.658 4.828 4.170 -0.000 0.000 0.298 288 I C -2.977 173.167 176.117 0.046 0.000 1.128 288 I CA -3.033 58.299 61.300 0.053 0.000 1.031 288 I CB 2.024 40.060 38.000 0.059 0.000 1.235 288 I HN 0.318 nan 8.210 nan 0.000 0.423 289 P HA 0.212 nan 4.420 nan 0.000 0.274 289 P C -0.805 176.507 177.300 0.020 0.000 1.237 289 P CA -0.264 62.851 63.100 0.025 0.000 0.793 289 P CB 0.366 32.077 31.700 0.018 0.000 0.977 290 N N -0.080 118.626 118.700 0.010 0.000 2.480 290 N HA -0.006 4.734 4.740 -0.000 0.000 0.281 290 N C 0.182 175.679 175.510 -0.022 0.000 1.381 290 N CA -0.293 52.755 53.050 -0.003 0.000 0.903 290 N CB -0.552 37.935 38.487 0.000 0.000 1.274 290 N HN 0.277 nan 8.380 nan 0.000 0.505 291 D N 0.125 120.513 120.400 -0.019 0.000 2.162 291 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 291 D C -0.038 176.232 176.300 -0.050 0.000 0.967 291 D CA 0.712 54.694 54.000 -0.029 0.000 0.840 291 D CB 0.239 41.029 40.800 -0.017 0.000 0.972 291 D HN 0.245 nan 8.370 nan 0.000 0.482 292 K N 1.363 121.733 120.400 -0.050 0.000 2.144 292 K HA 0.186 4.506 4.320 -0.000 0.000 0.270 292 K C -1.607 174.894 176.600 -0.165 0.000 1.005 292 K CA -1.626 54.614 56.287 -0.079 0.000 0.932 292 K CB 1.648 34.131 32.500 -0.029 0.000 1.021 292 K HN -0.100 nan 8.250 nan 0.000 0.462 293 P HA -0.096 nan 4.420 nan 0.000 0.222 293 P C -0.411 176.423 177.300 -0.777 0.000 1.153 293 P CA 1.198 63.913 63.100 -0.641 0.000 0.798 293 P CB 0.261 31.360 31.700 -1.002 0.000 0.796 294 F N -0.218 119.725 119.950 -0.012 0.000 2.579 294 F HA 0.528 5.055 4.527 0.000 0.000 0.324 294 F C 0.414 176.199 175.800 -0.024 0.000 1.058 294 F CA -1.124 56.861 58.000 -0.026 0.000 0.944 294 F CB 1.540 40.508 39.000 -0.052 0.000 1.245 294 F HN -0.263 nan 8.300 nan 0.000 0.477 295 Q N -0.248 119.655 119.800 0.171 0.000 2.456 295 Q HA 0.376 4.716 4.340 -0.000 0.000 0.284 295 Q C -1.432 174.561 176.000 -0.012 0.000 1.061 295 Q CA -0.873 54.987 55.803 0.095 0.000 0.799 295 Q CB 2.035 30.848 28.738 0.126 0.000 1.445 295 Q HN 0.668 nan 8.270 nan 0.000 0.411 296 N N 0.333 119.044 118.700 0.019 0.000 2.160 296 N HA 0.117 4.856 4.740 -0.000 0.000 0.226 296 N C -0.018 175.613 175.510 0.201 0.000 1.256 296 N CA 0.217 53.243 53.050 -0.039 0.000 0.890 296 N CB 0.809 39.270 38.487 -0.045 0.000 1.116 296 N HN 0.426 nan 8.380 nan 0.000 0.517 297 V N 0.642 120.697 119.914 0.234 0.000 2.302 297 V HA 0.080 4.200 4.120 -0.000 0.000 0.243 297 V C 0.710 176.931 176.094 0.211 0.000 1.036 297 V CA 1.076 63.489 62.300 0.187 0.000 1.020 297 V CB -0.210 31.689 31.823 0.127 0.000 0.657 297 V HN 0.352 nan 8.190 nan 0.000 0.453 298 N N -0.661 118.173 118.700 0.223 0.000 2.516 298 N HA 0.125 4.865 4.740 -0.000 0.000 0.268 298 N C 0.450 175.765 175.510 -0.324 0.000 1.096 298 N CA -0.296 52.727 53.050 -0.045 0.000 0.954 298 N CB 1.957 40.433 38.487 -0.018 0.000 1.676 298 N HN 0.281 nan 8.380 nan 0.000 0.490 299 K N 1.702 121.611 120.400 -0.818 0.000 2.283 299 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 299 K C 0.470 176.924 176.600 -0.244 0.000 1.048 299 K CA 0.684 56.532 56.287 -0.730 0.000 0.948 299 K CB 0.154 32.217 32.500 -0.729 0.000 0.742 299 K HN 0.437 nan 8.250 nan 0.000 0.458 300 I N 3.305 123.774 120.570 -0.167 0.000 2.396 300 I HA 0.036 4.205 4.170 -0.000 0.000 0.289 300 I C 0.092 176.204 176.117 -0.009 0.000 1.056 300 I CA -0.181 61.081 61.300 -0.064 0.000 1.365 300 I CB 1.124 39.094 38.000 -0.050 0.000 1.407 300 I HN 0.263 nan 8.210 nan 0.000 0.509 301 T N 2.783 117.354 114.554 0.029 0.000 2.843 301 T HA 0.540 4.890 4.350 -0.000 0.000 0.302 301 T C -1.259 173.512 174.700 0.119 0.000 1.232 301 T CA -0.866 61.275 62.100 0.068 0.000 1.009 301 T CB 1.969 70.871 68.868 0.057 0.000 1.254 301 T HN 0.414 nan 8.240 nan 0.000 0.504 302 Y N 0.129 120.414 120.300 -0.026 0.000 2.433 302 Y HA 0.593 5.143 4.550 -0.000 0.000 0.337 302 Y C 0.261 176.107 175.900 -0.089 0.000 1.026 302 Y CA 0.860 58.920 58.100 -0.067 0.000 1.037 302 Y CB 1.338 39.743 38.460 -0.092 0.000 1.245 302 Y HN 1.580 nan 8.280 nan 0.000 0.443 303 G N 2.523 110.845 108.800 -0.796 0.000 2.472 303 G HA2 0.225 4.185 3.960 -0.000 0.000 0.205 303 G HA3 0.225 4.185 3.960 -0.000 0.000 0.205 303 G C -1.154 173.637 174.900 -0.182 0.000 1.270 303 G CA -0.486 44.324 45.100 -0.483 0.000 0.974 303 G HN 1.447 nan 8.290 nan 0.000 0.542 304 A N -0.545 122.247 122.820 -0.047 0.000 2.527 304 A HA 0.604 4.924 4.320 -0.000 0.000 0.313 304 A C 0.383 177.964 177.584 -0.005 0.000 1.410 304 A CA 0.616 52.638 52.037 -0.025 0.000 1.060 304 A CB -0.670 18.328 19.000 -0.003 0.000 1.137 304 A HN 1.636 nan 8.150 nan 0.000 0.542 305 c N 2.947 121.542 118.600 -0.008 0.000 2.614 305 c HA 0.666 5.236 4.570 -0.000 0.000 0.320 305 c C -2.191 171.906 174.090 0.012 0.000 1.200 305 c CA -1.013 55.326 56.329 0.016 0.000 1.700 305 c CB 1.432 43.963 42.510 0.034 0.000 2.275 305 c HN 0.727 nan 8.230 nan 0.000 0.492 306 P HA 0.085 nan 4.420 nan 0.000 0.268 306 P C -0.586 176.762 177.300 0.079 0.000 1.208 306 P CA 0.031 63.133 63.100 0.003 0.000 0.777 306 P CB 0.401 32.108 31.700 0.012 0.000 0.875 307 K N 2.088 122.554 120.400 0.111 0.000 2.379 307 K HA 0.071 4.391 4.320 -0.000 0.000 0.284 307 K C -0.019 176.738 176.600 0.262 0.000 1.044 307 K CA -0.044 56.370 56.287 0.211 0.000 0.974 307 K CB -0.082 32.589 32.500 0.284 0.000 0.962 307 K HN 0.497 nan 8.250 nan 0.000 0.474 308 Y N 2.368 122.737 120.300 0.115 0.000 2.480 308 Y HA 0.133 4.683 4.550 -0.000 0.000 0.338 308 Y C -0.095 175.847 175.900 0.071 0.000 1.220 308 Y CA 0.304 58.457 58.100 0.088 0.000 1.430 308 Y CB 0.714 39.206 38.460 0.053 0.000 1.311 308 Y HN 0.266 nan 8.280 nan 0.000 0.575 309 V N 6.297 125.700 119.914 -0.851 0.000 3.147 309 V HA 0.179 4.299 4.120 -0.000 0.000 0.306 309 V C 0.045 175.740 176.094 -0.665 0.000 1.209 309 V CA -1.095 60.883 62.300 -0.537 0.000 1.023 309 V CB 2.483 34.090 31.823 -0.358 0.000 1.059 309 V HN 0.870 nan 8.190 nan 0.000 0.435 310 K N 0.680 120.878 120.400 -0.338 0.000 2.243 310 K HA 0.075 4.395 4.320 -0.000 0.000 0.201 310 K C 0.241 176.736 176.600 -0.175 0.000 1.051 310 K CA 0.347 56.508 56.287 -0.209 0.000 0.970 310 K CB 0.143 32.590 32.500 -0.088 0.000 0.755 310 K HN 0.581 nan 8.250 nan 0.000 0.465 311 Q N 1.121 120.810 119.800 -0.184 0.000 2.392 311 Q HA -0.010 4.330 4.340 -0.000 0.000 0.262 311 Q C 0.824 176.760 176.000 -0.106 0.000 1.003 311 Q CA 0.267 55.993 55.803 -0.129 0.000 0.888 311 Q CB 0.377 29.034 28.738 -0.136 0.000 1.260 311 Q HN 0.310 nan 8.270 nan 0.000 0.435 312 N N -0.399 118.264 118.700 -0.061 0.000 2.254 312 N HA 0.010 4.750 4.740 -0.000 0.000 0.190 312 N C -0.340 175.159 175.510 -0.019 0.000 1.107 312 N CA 0.105 53.134 53.050 -0.036 0.000 0.869 312 N CB 0.876 39.353 38.487 -0.016 0.000 0.983 312 N HN 0.417 nan 8.380 nan 0.000 0.487 313 T N 0.725 115.265 114.554 -0.024 0.000 3.105 313 T HA 0.522 4.872 4.350 -0.000 0.000 0.321 313 T C -2.071 172.621 174.700 -0.013 0.000 1.135 313 T CA -0.604 61.491 62.100 -0.008 0.000 1.053 313 T CB 1.185 70.051 68.868 -0.003 0.000 1.133 313 T HN 0.074 nan 8.240 nan 0.000 0.463 314 L N 5.154 126.383 121.223 0.009 0.000 2.457 314 L HA 0.524 4.864 4.340 -0.000 0.000 0.266 314 L C -0.273 176.617 176.870 0.034 0.000 0.979 314 L CA -1.022 53.825 54.840 0.012 0.000 0.857 314 L CB 1.775 43.841 42.059 0.013 0.000 1.213 314 L HN 0.373 nan 8.230 nan 0.000 0.418 315 K N 3.427 123.839 120.400 0.020 0.000 2.258 315 K HA 0.405 4.725 4.320 -0.000 0.000 0.284 315 K C -0.630 175.986 176.600 0.026 0.000 1.051 315 K CA -0.658 55.642 56.287 0.022 0.000 0.923 315 K CB 2.345 34.852 32.500 0.012 0.000 1.046 315 K HN 0.308 nan 8.250 nan 0.000 0.474 316 L N 2.589 123.831 121.223 0.031 0.000 2.257 316 L HA 0.313 4.653 4.340 -0.000 0.000 0.290 316 L C -0.253 176.629 176.870 0.020 0.000 1.044 316 L CA -0.172 54.686 54.840 0.030 0.000 0.810 316 L CB 1.060 43.141 42.059 0.037 0.000 1.193 316 L HN 0.729 nan 8.230 nan 0.000 0.425 317 A N 3.086 125.915 122.820 0.015 0.000 2.511 317 A HA 0.424 4.744 4.320 -0.000 0.000 0.242 317 A C 0.853 178.446 177.584 0.014 0.000 1.069 317 A CA 0.520 52.563 52.037 0.012 0.000 0.763 317 A CB -0.168 18.837 19.000 0.007 0.000 1.001 317 A HN 0.903 nan 8.150 nan 0.000 0.498 318 T N -0.343 114.221 114.554 0.017 0.000 3.288 318 T HA 0.560 4.910 4.350 -0.000 0.000 0.293 318 T C 0.373 175.092 174.700 0.032 0.000 1.008 318 T CA 0.282 62.395 62.100 0.021 0.000 0.929 318 T CB -0.146 68.735 68.868 0.021 0.000 1.152 318 T HN 1.508 nan 8.240 nan 0.000 0.517 319 G N 1.578 110.397 108.800 0.030 0.000 2.649 319 G HA2 0.606 4.566 3.960 -0.000 0.000 0.290 319 G HA3 0.606 4.566 3.960 -0.000 0.000 0.290 319 G C -0.494 174.423 174.900 0.028 0.000 1.426 319 G CA -1.221 43.909 45.100 0.049 0.000 0.794 319 G HN 0.527 nan 8.290 nan 0.000 0.483 320 M N -0.447 119.177 119.600 0.040 0.000 2.103 320 M HA 0.662 5.142 4.480 -0.000 0.000 0.291 320 M C 0.657 176.939 176.300 -0.031 0.000 1.216 320 M CA -0.445 54.852 55.300 -0.005 0.000 1.132 320 M CB 0.450 33.039 32.600 -0.019 0.000 1.396 320 M HN 0.417 nan 8.290 nan 0.000 0.479 321 R N 1.616 122.083 120.500 -0.054 0.000 2.640 321 R HA 0.034 4.374 4.340 -0.000 0.000 0.270 321 R C -1.120 175.158 176.300 -0.037 0.000 1.024 321 R CA 0.462 56.534 56.100 -0.046 0.000 1.085 321 R CB 0.065 30.331 30.300 -0.056 0.000 0.963 321 R HN 0.834 nan 8.270 nan 0.000 0.426 322 N N 2.506 121.194 118.700 -0.021 0.000 2.444 322 N HA 0.301 5.041 4.740 -0.000 0.000 0.262 322 N C -1.788 173.731 175.510 0.016 0.000 0.974 322 N CA -0.493 52.549 53.050 -0.014 0.000 0.933 322 N CB 1.357 39.822 38.487 -0.037 0.000 1.137 322 N HN 0.283 nan 8.380 nan 0.000 0.498 323 V N 4.658 124.605 119.914 0.056 0.000 2.467 323 V HA 0.366 4.486 4.120 -0.000 0.000 0.260 323 V C -2.159 173.957 176.094 0.037 0.000 0.963 323 V CA -1.190 61.146 62.300 0.060 0.000 0.856 323 V CB 0.421 32.310 31.823 0.109 0.000 1.087 323 V HN 0.632 nan 8.190 nan 0.000 0.467 324 P HA 0.334 nan 4.420 nan 0.000 0.277 324 P C 0.789 178.084 177.300 -0.008 0.000 1.240 324 P CA -0.298 62.797 63.100 -0.009 0.000 0.798 324 P CB 1.593 33.286 31.700 -0.012 0.000 0.979 325 E N 1.045 121.235 120.200 -0.016 0.000 2.216 325 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 325 E C 0.259 176.853 176.600 -0.009 0.000 0.988 325 E CA 0.509 56.901 56.400 -0.014 0.000 0.834 325 E CB 0.092 29.780 29.700 -0.020 0.000 0.772 325 E HN 0.450 nan 8.360 nan 0.000 0.479 326 K N 0.000 120.395 120.400 -0.009 0.000 2.780 326 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 326 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 326 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543