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 1eo8_1_A 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 GMRNVPEKQ 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 0.522 115.076 114.554 0.000 0.000 2.916 10 T HA 0.948 5.298 4.350 -0.000 0.000 0.292 10 T C -0.484 174.216 174.700 0.000 0.000 1.055 10 T CA -0.268 61.832 62.100 0.000 0.000 1.009 10 T CB 2.009 70.877 68.868 0.000 0.000 1.118 10 T HN 0.992 nan 8.240 nan 0.000 0.497 11 A N 0.681 123.501 122.820 0.000 0.000 2.437 11 A HA 0.916 5.235 4.320 -0.000 0.000 0.292 11 A C -0.536 177.048 177.584 0.000 0.000 1.173 11 A CA -0.976 51.061 52.037 -0.000 0.000 0.785 11 A CB 1.546 20.546 19.000 -0.000 0.000 1.351 11 A HN 0.881 nan 8.150 nan 0.000 0.431 12 T N 1.113 115.666 114.554 -0.000 0.000 3.031 12 T HA 0.472 4.821 4.350 -0.000 0.000 0.305 12 T C -1.340 173.360 174.700 -0.000 0.000 0.985 12 T CA -0.163 61.937 62.100 -0.000 0.000 1.008 12 T CB 0.844 69.712 68.868 -0.001 0.000 1.005 12 T HN 0.591 nan 8.240 nan 0.000 0.444 13 L N 3.343 124.566 121.223 0.000 0.000 2.317 13 L HA 0.765 5.105 4.340 -0.000 0.000 0.281 13 L C -1.046 175.825 176.870 0.001 0.000 1.024 13 L CA -0.390 54.450 54.840 0.001 0.000 0.810 13 L CB 0.807 42.867 42.059 0.001 0.000 1.240 13 L HN 0.795 nan 8.230 nan 0.000 0.427 14 C N 5.679 124.979 119.300 -0.000 0.000 2.364 14 C HA 0.511 4.971 4.460 -0.000 0.000 0.324 14 C C -0.261 174.730 174.990 0.001 0.000 1.234 14 C CA -1.261 57.757 59.018 0.000 0.000 1.417 14 C CB 0.909 28.647 27.740 -0.004 0.000 2.101 14 C HN 0.585 nan 8.230 nan 0.000 0.466 15 L N 3.080 124.308 121.223 0.008 0.000 2.436 15 L HA 0.714 5.054 4.340 -0.000 0.000 0.265 15 L C 0.777 177.658 176.870 0.018 0.000 1.168 15 L CA 1.107 55.957 54.840 0.016 0.000 0.815 15 L CB 0.740 42.814 42.059 0.025 0.000 1.109 15 L HN 0.994 nan 8.230 nan 0.000 0.462 16 G N 0.806 109.621 108.800 0.024 0.000 2.600 16 G HA2 0.562 4.522 3.960 -0.000 0.000 0.293 16 G HA3 0.562 4.522 3.960 -0.000 0.000 0.293 16 G C -1.743 173.193 174.900 0.060 0.000 1.408 16 G CA -0.550 44.550 45.100 -0.001 0.000 0.782 16 G HN 0.788 nan 8.290 nan 0.000 0.482 17 H N -2.000 117.093 119.070 0.040 0.000 2.821 17 H HA 0.722 5.278 4.556 -0.000 0.000 0.373 17 H C 0.231 175.643 175.328 0.140 0.000 1.165 17 H CA -0.747 55.339 56.048 0.064 0.000 1.154 17 H CB 0.828 30.633 29.762 0.072 0.000 1.765 17 H HN 0.920 nan 8.280 nan 0.000 0.549 18 H N 1.283 120.417 119.070 0.107 0.000 2.703 18 H HA 0.676 5.232 4.556 -0.000 0.000 0.377 18 H C -0.655 174.730 175.328 0.095 0.000 1.392 18 H CA -0.592 55.486 56.048 0.051 0.000 1.458 18 H CB 0.596 30.386 29.762 0.046 0.000 1.529 18 H HN 0.884 nan 8.280 nan 0.000 0.619 19 A N 0.439 123.224 122.820 -0.058 0.000 2.581 19 A HA 0.565 4.885 4.320 -0.000 0.000 0.290 19 A C -0.914 176.552 177.584 -0.196 0.000 1.119 19 A CA -0.212 51.741 52.037 -0.140 0.000 0.670 19 A CB 1.366 20.347 19.000 -0.031 0.000 1.280 19 A HN 1.125 nan 8.150 nan 0.000 0.425 20 V N -2.779 117.049 119.914 -0.143 0.000 3.049 20 V HA 0.765 4.885 4.120 -0.000 0.000 0.309 20 V C -2.283 173.776 176.094 -0.058 0.000 1.148 20 V CA -1.230 61.007 62.300 -0.105 0.000 0.990 20 V CB 1.714 33.467 31.823 -0.117 0.000 1.039 20 V HN 0.728 nan 8.190 nan 0.000 0.430 21 P HA -0.047 nan 4.420 nan 0.000 0.222 21 P C -0.103 177.184 177.300 -0.023 0.000 1.147 21 P CA 1.141 64.225 63.100 -0.026 0.000 0.790 21 P CB -0.088 31.600 31.700 -0.020 0.000 0.780 22 N N -0.263 118.421 118.700 -0.027 0.000 2.609 22 N HA 0.306 5.045 4.740 -0.000 0.000 0.268 22 N C 0.178 175.674 175.510 -0.024 0.000 1.106 22 N CA -0.687 52.350 53.050 -0.021 0.000 0.823 22 N CB 0.811 39.288 38.487 -0.015 0.000 1.263 22 N HN -0.140 nan 8.380 nan 0.000 0.533 23 G N 0.610 109.396 108.800 -0.022 0.000 2.494 23 G HA2 0.608 4.568 3.960 -0.000 0.000 0.270 23 G HA3 0.608 4.568 3.960 -0.000 0.000 0.270 23 G C -0.748 174.145 174.900 -0.012 0.000 1.423 23 G CA -0.254 44.833 45.100 -0.021 0.000 1.055 23 G HN 0.506 nan 8.290 nan 0.000 0.536 24 T N -0.518 114.031 114.554 -0.008 0.000 2.933 24 T HA 0.505 4.855 4.350 -0.000 0.000 0.305 24 T C -0.431 174.267 174.700 -0.002 0.000 1.092 24 T CA -0.539 61.559 62.100 -0.004 0.000 1.008 24 T CB 1.687 70.555 68.868 -0.001 0.000 1.102 24 T HN 0.359 nan 8.240 nan 0.000 0.469 25 L N 2.623 123.846 121.223 -0.001 0.000 2.326 25 L HA 0.781 5.121 4.340 -0.000 0.000 0.278 25 L C 0.209 177.080 176.870 0.001 0.000 1.092 25 L CA -0.968 53.871 54.840 -0.000 0.000 0.810 25 L CB 1.109 43.167 42.059 -0.001 0.000 1.153 25 L HN 0.611 nan 8.230 nan 0.000 0.439 26 V N -0.051 119.864 119.914 0.001 0.000 3.040 26 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 26 V C -0.598 175.496 176.094 0.001 0.000 1.115 26 V CA -1.134 61.168 62.300 0.003 0.000 0.998 26 V CB 2.009 33.836 31.823 0.006 0.000 1.042 26 V HN 0.649 nan 8.190 nan 0.000 0.433 27 K N 1.731 122.131 120.400 0.000 0.000 2.118 27 K HA 0.720 5.040 4.320 -0.000 0.000 0.267 27 K C 0.067 176.666 176.600 -0.000 0.000 0.991 27 K CA 0.022 56.308 56.287 -0.002 0.000 0.916 27 K CB 1.789 34.285 32.500 -0.006 0.000 1.041 27 K HN 1.117 nan 8.250 nan 0.000 0.455 28 T N -2.097 112.456 114.554 -0.002 0.000 2.591 28 T HA 0.322 4.672 4.350 -0.000 0.000 0.274 28 T C 1.073 175.771 174.700 -0.003 0.000 0.945 28 T CA -0.851 61.248 62.100 -0.001 0.000 1.087 28 T CB 0.302 69.169 68.868 -0.001 0.000 1.416 28 T HN 0.202 nan 8.240 nan 0.000 0.514 29 I N 1.483 122.052 120.570 -0.002 0.000 2.500 29 I HA 0.008 4.178 4.170 -0.000 0.000 0.252 29 I C 2.530 178.645 176.117 -0.004 0.000 1.142 29 I CA 1.900 63.198 61.300 -0.003 0.000 1.451 29 I CB -1.424 36.575 38.000 -0.002 0.000 1.093 29 I HN 0.977 nan 8.210 nan 0.000 0.430 30 T N -3.854 110.698 114.554 -0.003 0.000 2.978 30 T HA 0.167 4.517 4.350 -0.000 0.000 0.248 30 T C 0.619 175.317 174.700 -0.003 0.000 1.018 30 T CA -0.182 61.916 62.100 -0.003 0.000 1.026 30 T CB 0.381 69.247 68.868 -0.003 0.000 1.032 30 T HN 0.019 nan 8.240 nan 0.000 0.485 31 D N 1.951 122.349 120.400 -0.003 0.000 2.217 31 D HA 0.219 4.858 4.640 -0.000 0.000 0.243 31 D C 0.140 176.438 176.300 -0.004 0.000 1.054 31 D CA -0.372 53.627 54.000 -0.003 0.000 0.838 31 D CB 2.261 43.059 40.800 -0.002 0.000 1.162 31 D HN 0.100 nan 8.370 nan 0.000 0.472 32 D N 1.211 121.609 120.400 -0.004 0.000 2.149 32 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 32 D C -0.338 175.959 176.300 -0.005 0.000 0.972 32 D CA 0.976 54.973 54.000 -0.006 0.000 0.835 32 D CB 0.690 41.486 40.800 -0.006 0.000 0.966 32 D HN 0.309 nan 8.370 nan 0.000 0.476 33 Q N 0.509 120.307 119.800 -0.004 0.000 2.274 33 Q HA 0.450 4.790 4.340 -0.000 0.000 0.268 33 Q C -0.913 175.086 176.000 -0.002 0.000 1.015 33 Q CA -0.398 55.404 55.803 -0.003 0.000 0.775 33 Q CB 2.778 31.514 28.738 -0.003 0.000 1.256 33 Q HN 0.264 nan 8.270 nan 0.000 0.442 34 I N 0.415 120.985 120.570 -0.001 0.000 2.802 34 I HA 0.287 4.457 4.170 -0.000 0.000 0.298 34 I C -0.836 175.281 176.117 -0.000 0.000 1.176 34 I CA -0.621 60.678 61.300 -0.001 0.000 1.025 34 I CB 2.407 40.407 38.000 -0.001 0.000 1.243 34 I HN 0.514 nan 8.210 nan 0.000 0.424 35 E N 6.393 126.593 120.200 -0.000 0.000 2.052 35 E HA 0.359 4.709 4.350 -0.000 0.000 0.283 35 E C -0.831 175.768 176.600 -0.001 0.000 1.071 35 E CA -0.528 55.871 56.400 -0.001 0.000 0.851 35 E CB 0.923 30.622 29.700 -0.001 0.000 1.066 35 E HN 0.457 nan 8.360 nan 0.000 0.396 36 V N 1.614 121.526 119.914 -0.002 0.000 3.109 36 V HA 0.323 4.443 4.120 -0.000 0.000 0.317 36 V C 1.403 177.492 176.094 -0.009 0.000 1.074 36 V CA 0.161 62.460 62.300 -0.001 0.000 1.033 36 V CB 1.133 32.959 31.823 0.005 0.000 1.111 36 V HN 0.766 nan 8.190 nan 0.000 0.458 37 T N -1.309 113.237 114.554 -0.014 0.000 2.812 37 T HA 0.034 4.384 4.350 -0.000 0.000 0.264 37 T C 0.727 175.410 174.700 -0.027 0.000 1.042 37 T CA 1.440 63.511 62.100 -0.048 0.000 1.140 37 T CB -0.450 68.351 68.868 -0.113 0.000 0.870 37 T HN 0.870 nan 8.240 nan 0.000 0.445 38 N N 0.117 118.817 118.700 -0.001 0.000 2.591 38 N HA 0.613 5.353 4.740 -0.000 0.000 0.263 38 N C -2.017 173.501 175.510 0.013 0.000 1.308 38 N CA -0.103 52.951 53.050 0.006 0.000 0.837 38 N CB 1.886 40.383 38.487 0.016 0.000 1.548 38 N HN 0.580 nan 8.380 nan 0.000 0.493 39 A N 0.109 122.935 122.820 0.011 0.000 2.597 39 A HA 0.616 4.936 4.320 -0.000 0.000 0.292 39 A C -1.290 176.302 177.584 0.013 0.000 1.057 39 A CA -0.538 51.507 52.037 0.013 0.000 0.674 39 A CB 1.095 20.102 19.000 0.012 0.000 1.278 39 A HN 0.572 nan 8.150 nan 0.000 0.416 40 T N -0.336 114.226 114.554 0.014 0.000 2.912 40 T HA 0.592 4.942 4.350 -0.000 0.000 0.288 40 T C -0.610 174.101 174.700 0.018 0.000 1.030 40 T CA -0.224 61.883 62.100 0.013 0.000 1.020 40 T CB 1.341 70.214 68.868 0.008 0.000 1.056 40 T HN 0.826 nan 8.240 nan 0.000 0.480 41 E N 2.753 122.964 120.200 0.019 0.000 2.259 41 E HA 0.284 4.634 4.350 -0.000 0.000 0.281 41 E C 0.378 176.998 176.600 0.033 0.000 1.037 41 E CA -0.107 56.310 56.400 0.028 0.000 0.854 41 E CB 0.430 30.144 29.700 0.023 0.000 1.051 41 E HN 0.608 nan 8.360 nan 0.000 0.409 42 L N 3.313 124.574 121.223 0.063 0.000 2.585 42 L HA 0.232 4.572 4.340 -0.000 0.000 0.226 42 L C -0.141 176.803 176.870 0.123 0.000 1.113 42 L CA -0.057 54.828 54.840 0.076 0.000 0.876 42 L CB 0.447 42.595 42.059 0.148 0.000 1.072 42 L HN 0.312 nan 8.230 nan 0.000 0.468 43 V N 0.574 120.558 119.914 0.117 0.000 2.370 43 V HA 0.219 4.339 4.120 -0.000 0.000 0.283 43 V C -0.097 176.032 176.094 0.060 0.000 1.023 43 V CA -0.590 61.775 62.300 0.110 0.000 0.857 43 V CB 1.625 33.489 31.823 0.068 0.000 0.985 43 V HN 0.131 nan 8.190 nan 0.000 0.443 44 Q N 3.403 123.238 119.800 0.059 0.000 2.294 44 Q HA 0.359 4.699 4.340 -0.000 0.000 0.257 44 Q C 0.487 176.515 176.000 0.047 0.000 0.955 44 Q CA 0.151 55.981 55.803 0.046 0.000 0.936 44 Q CB 1.391 30.158 28.738 0.048 0.000 1.188 44 Q HN 0.858 nan 8.270 nan 0.000 0.420 45 S N 1.105 116.829 115.700 0.039 0.000 2.749 45 S HA 0.349 4.819 4.470 -0.000 0.000 0.246 45 S C -0.290 174.334 174.600 0.040 0.000 1.023 45 S CA -0.056 58.168 58.200 0.040 0.000 1.012 45 S CB 0.021 63.238 63.200 0.028 0.000 0.942 45 S HN 0.529 nan 8.310 nan 0.000 0.531 46 S N 0.280 116.003 115.700 0.039 0.000 2.569 46 S HA 0.822 5.292 4.470 -0.000 0.000 0.280 46 S C -0.718 173.904 174.600 0.037 0.000 1.111 46 S CA -0.564 57.657 58.200 0.035 0.000 0.887 46 S CB 1.958 65.175 63.200 0.027 0.000 1.095 46 S HN 0.190 nan 8.310 nan 0.000 0.476 47 S N -0.090 115.631 115.700 0.035 0.000 2.634 47 S HA 0.639 5.109 4.470 -0.000 0.000 0.296 47 S C 1.071 175.687 174.600 0.027 0.000 1.104 47 S CA 0.058 58.278 58.200 0.034 0.000 0.920 47 S CB 1.476 64.698 63.200 0.036 0.000 1.111 47 S HN 1.182 nan 8.310 nan 0.000 0.493 48 T N -0.215 114.354 114.554 0.026 0.000 3.014 48 T HA 0.319 4.669 4.350 -0.000 0.000 0.263 48 T C 1.481 176.192 174.700 0.018 0.000 1.078 48 T CA 1.316 63.428 62.100 0.020 0.000 1.135 48 T CB -0.402 68.478 68.868 0.020 0.000 0.895 48 T HN 1.762 nan 8.240 nan 0.000 0.480 49 G N 1.150 109.962 108.800 0.020 0.000 2.258 49 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.233 49 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.233 49 G C 0.088 174.996 174.900 0.013 0.000 1.006 49 G CA 0.096 45.206 45.100 0.016 0.000 0.620 49 G HN 0.661 nan 8.290 nan 0.000 0.511 50 K N 0.143 120.552 120.400 0.014 0.000 2.185 50 K HA 0.742 5.062 4.320 -0.000 0.000 0.240 50 K C -0.173 176.436 176.600 0.016 0.000 0.983 50 K CA -0.855 55.439 56.287 0.011 0.000 0.873 50 K CB 1.853 34.358 32.500 0.010 0.000 1.118 50 K HN 0.233 nan 8.250 nan 0.000 0.441 51 I N 1.616 122.193 120.570 0.011 0.000 2.330 51 I HA 0.123 4.293 4.170 -0.000 0.000 0.289 51 I C -0.142 175.989 176.117 0.022 0.000 1.001 51 I CA -0.749 60.562 61.300 0.018 0.000 1.193 51 I CB 1.069 39.070 38.000 0.002 0.000 1.345 51 I HN 0.363 nan 8.210 nan 0.000 0.461 52 c N 5.293 123.916 118.600 0.037 0.000 2.648 52 c HA 0.004 4.574 4.570 -0.000 0.000 0.419 52 c C 1.642 175.754 174.090 0.037 0.000 1.352 52 c CA -0.623 55.725 56.329 0.032 0.000 1.816 52 c CB -0.638 41.892 42.510 0.034 0.000 2.598 52 c HN 0.795 nan 8.230 nan 0.000 0.598 53 N N 1.915 120.628 118.700 0.022 0.000 2.421 53 N HA -0.014 4.726 4.740 -0.000 0.000 0.201 53 N C -0.425 175.098 175.510 0.021 0.000 1.198 53 N CA 0.278 53.342 53.050 0.023 0.000 0.838 53 N CB -0.432 38.061 38.487 0.011 0.000 1.011 53 N HN 0.754 nan 8.380 nan 0.000 0.463 54 N N -0.893 117.812 118.700 0.009 0.000 2.396 54 N HA 0.314 5.054 4.740 -0.000 0.000 0.275 54 N C -2.621 172.831 175.510 -0.096 0.000 1.218 54 N CA -1.405 51.625 53.050 -0.033 0.000 0.812 54 N CB 2.639 41.110 38.487 -0.027 0.000 1.592 54 N HN -0.191 nan 8.380 nan 0.000 0.480 55 P HA 0.057 nan 4.420 nan 0.000 0.255 55 P C -0.739 176.422 177.300 -0.231 0.000 1.248 55 P CA 0.515 63.486 63.100 -0.216 0.000 0.807 55 P CB 0.189 31.744 31.700 -0.240 0.000 1.150 56 H N 0.714 119.833 119.070 0.083 0.000 2.511 56 H HA 0.250 4.806 4.556 -0.000 0.000 0.346 56 H C 0.437 175.806 175.328 0.070 0.000 1.128 56 H CA -0.343 55.771 56.048 0.111 0.000 1.342 56 H CB 1.118 30.988 29.762 0.180 0.000 1.470 56 H HN -0.030 nan 8.280 nan 0.000 0.546 57 R N 2.975 123.592 120.500 0.196 0.000 2.272 57 R HA 0.109 4.449 4.340 -0.000 0.000 0.334 57 R C -0.742 175.632 176.300 0.124 0.000 1.117 57 R CA -0.638 55.541 56.100 0.131 0.000 0.966 57 R CB -0.344 30.032 30.300 0.127 0.000 1.049 57 R HN 0.298 nan 8.270 nan 0.000 0.477 58 I N 6.301 126.914 120.570 0.070 0.000 2.301 58 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 58 I C -0.166 175.924 176.117 -0.045 0.000 1.046 58 I CA -1.085 60.214 61.300 -0.001 0.000 1.282 58 I CB 0.747 38.736 38.000 -0.019 0.000 1.409 58 I HN 0.474 nan 8.210 nan 0.000 0.484 59 L N 7.020 128.174 121.223 -0.116 0.000 2.280 59 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 59 L C -0.294 176.231 176.870 -0.575 0.000 1.023 59 L CA -0.108 54.597 54.840 -0.225 0.000 0.819 59 L CB 0.941 42.916 42.059 -0.141 0.000 1.212 59 L HN 0.424 nan 8.230 nan 0.000 0.420 60 D N 3.170 123.327 120.400 -0.405 0.000 2.277 60 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 60 D C 1.115 177.064 176.300 -0.584 0.000 1.134 60 D CA 0.302 54.034 54.000 -0.446 0.000 0.863 60 D CB 2.037 42.722 40.800 -0.191 0.000 1.143 60 D HN 0.721 nan 8.370 nan 0.000 0.458 61 G N 3.884 112.189 108.800 -0.825 0.000 2.484 61 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.218 61 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.218 61 G C 1.396 176.210 174.900 -0.144 0.000 1.130 61 G CA 0.543 45.241 45.100 -0.671 0.000 0.784 61 G HN 0.761 nan 8.290 nan 0.000 0.543 62 I N 0.187 120.707 120.570 -0.084 0.000 4.908 62 I HA -0.377 3.793 4.170 -0.000 0.000 0.038 62 I C 1.005 177.129 176.117 0.012 0.000 0.635 62 I CA 1.775 63.080 61.300 0.009 0.000 0.203 62 I CB -0.727 37.315 38.000 0.070 0.000 0.319 62 I HN 0.112 nan 8.210 nan 0.000 0.150 63 D N 1.385 121.799 120.400 0.024 0.000 2.363 63 D HA 0.119 4.759 4.640 -0.000 0.000 0.226 63 D C 0.153 176.278 176.300 -0.291 0.000 1.020 63 D CA 0.718 54.688 54.000 -0.050 0.000 0.892 63 D CB -0.269 40.569 40.800 0.064 0.000 0.900 63 D HN 0.239 nan 8.370 nan 0.000 0.531 64 c N 0.630 119.110 118.600 -0.200 0.000 2.399 64 c HA 0.596 5.166 4.570 -0.000 0.000 0.348 64 c C 0.709 174.740 174.090 -0.097 0.000 1.183 64 c CA -0.800 55.391 56.329 -0.230 0.000 2.023 64 c CB 1.569 43.995 42.510 -0.140 0.000 2.361 64 c HN 0.256 nan 8.230 nan 0.000 0.521 65 T N -0.014 114.481 114.554 -0.099 0.000 2.895 65 T HA 0.396 4.745 4.350 -0.000 0.000 0.283 65 T C 0.788 175.321 174.700 -0.277 0.000 1.014 65 T CA -0.628 61.415 62.100 -0.094 0.000 1.037 65 T CB 1.044 69.898 68.868 -0.022 0.000 1.006 65 T HN 0.489 nan 8.240 nan 0.000 0.468 66 L N 2.422 123.266 121.223 -0.632 0.000 2.010 66 L HA -0.166 4.174 4.340 -0.000 0.000 0.219 66 L C 2.138 178.679 176.870 -0.549 0.000 1.077 66 L CA 1.900 56.137 54.840 -1.004 0.000 0.773 66 L CB -0.908 40.407 42.059 -1.240 0.000 0.892 66 L HN 0.779 nan 8.230 nan 0.000 0.436 67 I N -0.007 120.318 120.570 -0.408 0.000 2.113 67 I HA -0.340 3.830 4.170 -0.000 0.000 0.242 67 I C 2.268 178.248 176.117 -0.228 0.000 1.064 67 I CA 1.739 62.841 61.300 -0.330 0.000 1.320 67 I CB -1.593 36.229 38.000 -0.297 0.000 1.028 67 I HN 0.392 nan 8.210 nan 0.000 0.406 68 D N 0.635 120.963 120.400 -0.118 0.000 2.178 68 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 68 D C 2.223 178.475 176.300 -0.079 0.000 0.980 68 D CA 1.382 55.339 54.000 -0.071 0.000 0.842 68 D CB -0.027 40.776 40.800 0.005 0.000 0.948 68 D HN 0.349 nan 8.370 nan 0.000 0.472 69 A N 0.645 123.398 122.820 -0.111 0.000 1.930 69 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 69 A C 2.133 179.716 177.584 -0.002 0.000 1.175 69 A CA 0.742 52.775 52.037 -0.007 0.000 0.627 69 A CB -0.544 18.417 19.000 -0.066 0.000 0.815 69 A HN 0.217 nan 8.150 nan 0.000 0.443 70 L N -0.005 121.149 121.223 -0.114 0.000 1.961 70 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 70 L C 2.281 179.134 176.870 -0.029 0.000 1.072 70 L CA 1.862 56.641 54.840 -0.101 0.000 0.749 70 L CB -0.503 41.352 42.059 -0.340 0.000 0.889 70 L HN 0.393 nan 8.230 nan 0.000 0.432 71 L N -0.226 120.877 121.223 -0.199 0.000 2.265 71 L HA 0.004 4.344 4.340 -0.000 0.000 0.215 71 L C 1.337 178.153 176.870 -0.091 0.000 1.117 71 L CA 0.785 55.444 54.840 -0.301 0.000 0.782 71 L CB -1.134 40.421 42.059 -0.839 0.000 0.914 71 L HN 0.692 nan 8.230 nan 0.000 0.441 72 G N 0.830 109.630 108.800 0.001 0.000 2.255 72 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 72 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 72 G C -0.081 174.901 174.900 0.138 0.000 1.083 72 G CA 0.002 45.136 45.100 0.057 0.000 0.826 72 G HN 0.366 nan 8.290 nan 0.000 0.493 73 D N 0.142 120.645 120.400 0.172 0.000 2.458 73 D HA 0.186 4.826 4.640 -0.000 0.000 0.243 73 D C -0.122 176.256 176.300 0.130 0.000 1.146 73 D CA -1.295 52.812 54.000 0.179 0.000 0.877 73 D CB 1.098 42.035 40.800 0.228 0.000 1.176 73 D HN 0.138 nan 8.370 nan 0.000 0.461 74 P HA -0.229 nan 4.420 nan 0.000 0.217 74 P C 1.234 178.622 177.300 0.147 0.000 1.162 74 P CA 1.806 64.964 63.100 0.097 0.000 0.901 74 P CB -0.198 31.542 31.700 0.067 0.000 0.793 75 H N -1.604 117.477 119.070 0.018 0.000 2.518 75 H HA -0.028 4.528 4.556 -0.000 0.000 0.292 75 H C 1.026 176.352 175.328 -0.003 0.000 1.068 75 H CA 1.156 57.212 56.048 0.013 0.000 1.275 75 H CB -1.465 28.322 29.762 0.041 0.000 1.375 75 H HN 0.180 nan 8.280 nan 0.000 0.563 76 c N 0.682 119.214 118.600 -0.113 0.000 2.926 76 c HA 0.091 4.661 4.570 -0.000 0.000 0.272 76 c C 1.899 175.987 174.090 -0.004 0.000 1.249 76 c CA -0.210 56.076 56.329 -0.071 0.000 1.691 76 c CB -0.001 42.485 42.510 -0.039 0.000 1.983 76 c HN 0.411 nan 8.230 nan 0.000 0.615 77 D N 1.198 121.591 120.400 -0.012 0.000 2.322 77 D HA -0.143 4.497 4.640 -0.000 0.000 0.210 77 D C 1.989 178.245 176.300 -0.074 0.000 0.983 77 D CA 0.973 54.965 54.000 -0.014 0.000 0.902 77 D CB -0.227 40.570 40.800 -0.006 0.000 0.905 77 D HN 0.379 nan 8.370 nan 0.000 0.483 78 V N -0.398 119.393 119.914 -0.205 0.000 3.186 78 V HA -0.168 3.951 4.120 -0.000 0.000 0.270 78 V C 1.096 176.905 176.094 -0.476 0.000 1.149 78 V CA 1.106 63.187 62.300 -0.365 0.000 1.160 78 V CB -0.639 30.884 31.823 -0.500 0.000 0.758 78 V HN 0.102 nan 8.190 nan 0.000 0.516 79 F N -0.617 119.341 119.950 0.012 0.000 2.695 79 F HA 0.334 4.861 4.527 -0.000 0.000 0.303 79 F C 1.309 177.161 175.800 0.085 0.000 1.091 79 F CA -0.393 57.640 58.000 0.054 0.000 1.300 79 F CB 0.186 39.225 39.000 0.065 0.000 1.071 79 F HN 0.099 nan 8.300 nan 0.000 0.578 80 Q N 1.584 121.479 119.800 0.157 0.000 2.262 80 Q HA -0.092 4.248 4.340 -0.000 0.000 0.298 80 Q C 0.118 176.201 176.000 0.138 0.000 1.083 80 Q CA 0.429 56.305 55.803 0.122 0.000 0.962 80 Q CB 0.011 28.774 28.738 0.042 0.000 1.104 80 Q HN 0.285 nan 8.270 nan 0.000 0.376 81 N N 0.628 119.430 118.700 0.170 0.000 2.925 81 N HA -0.140 4.600 4.740 -0.000 0.000 0.244 81 N C -0.924 174.701 175.510 0.192 0.000 1.000 81 N CA 0.831 53.970 53.050 0.149 0.000 0.895 81 N CB -0.493 38.044 38.487 0.084 0.000 1.119 81 N HN 0.531 nan 8.380 nan 0.000 0.569 82 E N 0.390 120.775 120.200 0.309 0.000 2.392 82 E HA 0.369 4.719 4.350 -0.000 0.000 0.259 82 E C 0.941 177.789 176.600 0.413 0.000 1.108 82 E CA 0.385 57.014 56.400 0.382 0.000 0.916 82 E CB 0.771 30.787 29.700 0.527 0.000 0.989 82 E HN 0.428 nan 8.360 nan 0.000 0.432 83 T N -1.475 113.278 114.554 0.333 0.000 2.887 83 T HA 0.797 5.147 4.350 -0.000 0.000 0.292 83 T C -1.011 173.883 174.700 0.324 0.000 1.087 83 T CA -0.927 61.212 62.100 0.065 0.000 1.009 83 T CB 1.196 70.021 68.868 -0.072 0.000 1.203 83 T HN 0.617 nan 8.240 nan 0.000 0.518 84 W N -0.380 120.951 121.300 0.052 0.000 3.057 84 W HA 0.649 5.309 4.660 -0.000 0.000 0.328 84 W C -0.878 175.661 176.519 0.032 0.000 1.232 84 W CA -0.824 56.544 57.345 0.037 0.000 1.187 84 W CB 0.173 29.661 29.460 0.047 0.000 1.417 84 W HN 0.476 nan 8.180 nan 0.000 0.569 85 D N 0.444 120.979 120.400 0.226 0.000 2.323 85 D HA 0.110 4.750 4.640 -0.000 0.000 0.218 85 D C -0.411 175.964 176.300 0.124 0.000 0.973 85 D CA 0.895 54.995 54.000 0.166 0.000 0.890 85 D CB 0.844 41.786 40.800 0.236 0.000 1.011 85 D HN 0.208 nan 8.370 nan 0.000 0.499 86 L N 0.745 122.020 121.223 0.087 0.000 2.491 86 L HA 0.350 4.690 4.340 -0.000 0.000 0.267 86 L C -1.611 175.239 176.870 -0.034 0.000 0.971 86 L CA -0.792 53.962 54.840 -0.144 0.000 0.857 86 L CB 1.484 43.187 42.059 -0.594 0.000 1.226 86 L HN -0.227 nan 8.230 nan 0.000 0.408 87 F N 5.631 125.398 119.950 -0.304 0.000 2.420 87 F HA 0.657 5.184 4.527 -0.000 0.000 0.352 87 F C -0.466 175.085 175.800 -0.416 0.000 1.108 87 F CA -0.368 57.242 58.000 -0.649 0.000 1.162 87 F CB 1.076 39.288 39.000 -1.313 0.000 1.118 87 F HN 0.254 nan 8.300 nan 0.000 0.510 88 V N 6.011 125.636 119.914 -0.481 0.000 2.394 88 V HA 0.276 4.396 4.120 -0.000 0.000 0.282 88 V C -0.402 175.557 176.094 -0.226 0.000 1.031 88 V CA -0.764 61.380 62.300 -0.259 0.000 0.881 88 V CB 1.409 33.079 31.823 -0.256 0.000 0.982 88 V HN 0.699 nan 8.190 nan 0.000 0.451 89 E N 4.360 124.542 120.200 -0.030 0.000 2.166 89 E HA 0.489 4.839 4.350 -0.000 0.000 0.275 89 E C -0.703 175.881 176.600 -0.025 0.000 0.941 89 E CA -0.943 55.466 56.400 0.015 0.000 0.784 89 E CB 1.665 31.391 29.700 0.043 0.000 1.115 89 E HN 0.441 nan 8.360 nan 0.000 0.399 90 R N 1.029 121.514 120.500 -0.025 0.000 2.500 90 R HA 0.099 4.439 4.340 -0.000 0.000 0.277 90 R C 1.262 177.569 176.300 0.012 0.000 1.026 90 R CA -0.228 55.865 56.100 -0.010 0.000 1.058 90 R CB 0.960 31.258 30.300 -0.002 0.000 1.078 90 R HN 0.665 nan 8.270 nan 0.000 0.509 91 S N 1.265 116.974 115.700 0.014 0.000 2.419 91 S HA -0.099 4.370 4.470 -0.000 0.000 0.233 91 S C 0.685 175.310 174.600 0.041 0.000 1.016 91 S CA 1.009 59.221 58.200 0.020 0.000 0.974 91 S CB 0.130 63.337 63.200 0.012 0.000 0.786 91 S HN 0.476 nan 8.310 nan 0.000 0.492 92 K N 1.401 121.841 120.400 0.068 0.000 2.455 92 K HA 0.462 4.782 4.320 -0.000 0.000 0.206 92 K C 0.368 177.092 176.600 0.206 0.000 1.027 92 K CA 0.263 56.617 56.287 0.113 0.000 1.113 92 K CB 0.579 33.140 32.500 0.102 0.000 0.850 92 K HN 0.460 nan 8.250 nan 0.000 0.503 93 A N 1.812 124.716 122.820 0.140 0.000 2.520 93 A HA 0.313 4.633 4.320 -0.000 0.000 0.235 93 A C 0.040 177.723 177.584 0.166 0.000 1.065 93 A CA 0.226 52.323 52.037 0.100 0.000 0.764 93 A CB -0.356 18.646 19.000 0.003 0.000 1.002 93 A HN 0.333 nan 8.150 nan 0.000 0.502 94 F N -0.755 119.298 119.950 0.172 0.000 2.629 94 F HA 0.787 5.314 4.527 -0.000 0.000 0.316 94 F C -0.173 175.795 175.800 0.280 0.000 1.081 94 F CA -0.997 57.102 58.000 0.165 0.000 0.954 94 F CB 1.371 40.430 39.000 0.099 0.000 1.337 94 F HN 0.294 nan 8.300 nan 0.000 0.474 95 S N 1.051 116.939 115.700 0.313 0.000 2.449 95 S HA 0.412 4.882 4.470 -0.000 0.000 0.310 95 S C -0.940 173.836 174.600 0.294 0.000 1.096 95 S CA -0.617 57.773 58.200 0.317 0.000 1.095 95 S CB 1.074 64.483 63.200 0.348 0.000 1.007 95 S HN 0.695 nan 8.310 nan 0.000 0.474 96 N N 1.650 120.462 118.700 0.186 0.000 2.723 96 N HA 0.415 5.155 4.740 -0.000 0.000 0.290 96 N C -0.993 174.531 175.510 0.024 0.000 1.882 96 N CA -0.146 52.949 53.050 0.076 0.000 0.851 96 N CB 0.458 38.937 38.487 -0.014 0.000 1.234 96 N HN 0.602 nan 8.380 nan 0.000 0.491 97 c N 0.307 118.924 118.600 0.029 0.000 3.275 97 c HA 0.474 5.043 4.570 -0.000 0.000 0.373 97 c C -0.757 173.269 174.090 -0.108 0.000 1.934 97 c CA -0.861 55.383 56.329 -0.142 0.000 1.228 97 c CB -0.109 42.175 42.510 -0.377 0.000 2.317 97 c HN 0.480 nan 8.230 nan 0.000 0.437 98 Y N 3.593 123.653 120.300 -0.400 0.000 2.805 98 Y HA 0.184 4.733 4.550 -0.000 0.000 0.331 98 Y C -1.513 174.481 175.900 0.158 0.000 1.241 98 Y CA 0.123 58.153 58.100 -0.116 0.000 1.546 98 Y CB 0.511 38.863 38.460 -0.180 0.000 1.248 98 Y HN 0.436 nan 8.280 nan 0.000 0.559 99 P HA 0.014 nan 4.420 nan 0.000 0.266 99 P C -1.498 176.097 177.300 0.491 0.000 1.195 99 P CA 0.633 63.874 63.100 0.235 0.000 0.768 99 P CB 0.476 32.197 31.700 0.036 0.000 0.838 100 Y N -0.270 120.149 120.300 0.199 0.000 2.764 100 Y HA 0.704 5.254 4.550 -0.000 0.000 0.331 100 Y C -1.658 174.300 175.900 0.097 0.000 1.280 100 Y CA -1.146 57.062 58.100 0.180 0.000 1.065 100 Y CB 1.327 39.884 38.460 0.162 0.000 1.319 100 Y HN 0.378 nan 8.280 nan 0.000 0.453 101 D N -0.200 120.226 120.400 0.043 0.000 2.609 101 D HA 0.455 5.095 4.640 -0.000 0.000 0.239 101 D C -1.860 174.456 176.300 0.027 0.000 1.229 101 D CA -0.648 53.279 54.000 -0.123 0.000 0.808 101 D CB 2.231 42.981 40.800 -0.084 0.000 1.448 101 D HN 0.617 nan 8.370 nan 0.000 0.433 102 V N 1.099 121.033 119.914 0.033 0.000 2.325 102 V HA 0.375 4.495 4.120 -0.000 0.000 0.280 102 V C -2.400 173.681 176.094 -0.023 0.000 1.016 102 V CA -1.474 60.837 62.300 0.018 0.000 0.818 102 V CB 0.963 32.875 31.823 0.147 0.000 1.019 102 V HN 0.435 nan 8.190 nan 0.000 0.434 103 P HA 0.128 nan 4.420 nan 0.000 0.263 103 P C 0.129 177.426 177.300 -0.006 0.000 1.195 103 P CA 0.519 63.558 63.100 -0.101 0.000 0.762 103 P CB 0.206 31.795 31.700 -0.184 0.000 0.799 104 D N 2.027 122.468 120.400 0.068 0.000 2.956 104 D HA -0.263 4.377 4.640 -0.000 0.000 0.240 104 D C -0.023 176.394 176.300 0.195 0.000 1.141 104 D CA 0.565 54.652 54.000 0.145 0.000 0.820 104 D CB -1.384 39.523 40.800 0.179 0.000 0.988 104 D HN 0.468 nan 8.370 nan 0.000 0.417 105 Y N 0.763 121.064 120.300 0.002 0.000 2.263 105 Y HA 0.053 4.603 4.550 -0.000 0.000 0.292 105 Y C 2.210 178.058 175.900 -0.086 0.000 1.130 105 Y CA 1.981 60.049 58.100 -0.054 0.000 1.179 105 Y CB -0.261 38.151 38.460 -0.081 0.000 0.998 105 Y HN 0.316 nan 8.280 nan 0.000 0.532 106 A N -0.678 122.243 122.820 0.169 0.000 1.933 106 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 106 A C 2.316 179.863 177.584 -0.062 0.000 1.175 106 A CA 2.038 54.116 52.037 0.069 0.000 0.628 106 A CB -0.960 18.085 19.000 0.075 0.000 0.814 106 A HN 0.496 nan 8.150 nan 0.000 0.444 107 S N -0.642 115.031 115.700 -0.044 0.000 2.377 107 S HA -0.060 4.410 4.470 -0.000 0.000 0.223 107 S C 1.819 176.160 174.600 -0.433 0.000 1.030 107 S CA 1.101 59.235 58.200 -0.109 0.000 0.970 107 S CB -0.375 62.896 63.200 0.118 0.000 0.830 107 S HN 0.457 nan 8.310 nan 0.000 0.473 108 L N 2.557 123.379 121.223 -0.667 0.000 2.042 108 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 108 L C 2.334 178.804 176.870 -0.667 0.000 1.076 108 L CA 1.763 56.001 54.840 -1.004 0.000 0.749 108 L CB -0.674 40.882 42.059 -0.839 0.000 0.893 108 L HN 0.186 nan 8.230 nan 0.000 0.432 109 R N -1.078 119.086 120.500 -0.561 0.000 2.070 109 R HA -0.181 4.159 4.340 -0.000 0.000 0.233 109 R C 2.516 178.626 176.300 -0.317 0.000 1.137 109 R CA 1.742 57.565 56.100 -0.462 0.000 0.945 109 R CB -0.576 29.481 30.300 -0.405 0.000 0.845 109 R HN 0.538 nan 8.270 nan 0.000 0.430 110 S N 0.788 116.341 115.700 -0.245 0.000 2.353 110 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 110 S C 2.087 176.588 174.600 -0.166 0.000 1.035 110 S CA 1.681 59.786 58.200 -0.159 0.000 1.025 110 S CB -0.442 62.694 63.200 -0.108 0.000 0.902 110 S HN 0.449 nan 8.310 nan 0.000 0.440 111 L N 0.605 121.681 121.223 -0.245 0.000 2.093 111 L HA 0.152 4.492 4.340 -0.000 0.000 0.208 111 L C 2.288 179.029 176.870 -0.215 0.000 1.085 111 L CA 1.381 56.086 54.840 -0.226 0.000 0.755 111 L CB -1.120 40.762 42.059 -0.296 0.000 0.904 111 L HN 0.197 nan 8.230 nan 0.000 0.435 112 V N 0.772 120.518 119.914 -0.280 0.000 2.379 112 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 112 V C 3.064 179.152 176.094 -0.009 0.000 1.044 112 V CA 1.571 63.750 62.300 -0.203 0.000 1.036 112 V CB -1.027 30.610 31.823 -0.311 0.000 0.664 112 V HN 0.620 nan 8.190 nan 0.000 0.453 113 A N -0.622 122.177 122.820 -0.035 0.000 1.948 113 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 113 A C 2.463 180.149 177.584 0.171 0.000 1.177 113 A CA 2.511 54.620 52.037 0.120 0.000 0.636 113 A CB -0.568 18.417 19.000 -0.026 0.000 0.815 113 A HN 0.508 nan 8.150 nan 0.000 0.449 114 S N -1.141 114.574 115.700 0.026 0.000 2.425 114 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 114 S C 2.223 176.780 174.600 -0.072 0.000 1.024 114 S CA 0.968 59.166 58.200 -0.004 0.000 0.951 114 S CB -0.172 63.015 63.200 -0.022 0.000 0.796 114 S HN 0.703 nan 8.310 nan 0.000 0.498 115 S N 0.933 116.574 115.700 -0.098 0.000 2.387 115 S HA -0.077 4.392 4.470 -0.000 0.000 0.230 115 S C 1.621 176.055 174.600 -0.277 0.000 1.035 115 S CA 1.671 59.785 58.200 -0.143 0.000 1.014 115 S CB -0.799 62.327 63.200 -0.124 0.000 0.836 115 S HN 0.863 nan 8.310 nan 0.000 0.466 116 G N -0.115 108.417 108.800 -0.446 0.000 2.160 116 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.251 116 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.251 116 G C 0.241 174.292 174.900 -1.416 0.000 1.008 116 G CA 0.801 45.235 45.100 -1.110 0.000 0.724 116 G HN 1.039 nan 8.290 nan 0.000 0.514 117 T N -1.331 112.656 114.554 -0.945 0.000 3.012 117 T HA 0.543 4.893 4.350 -0.000 0.000 0.330 117 T C 0.242 174.931 174.700 -0.018 0.000 1.321 117 T CA -0.540 61.273 62.100 -0.478 0.000 1.067 117 T CB 1.062 69.777 68.868 -0.256 0.000 1.235 117 T HN 0.427 nan 8.240 nan 0.000 0.479 118 L N 2.538 123.897 121.223 0.228 0.000 2.910 118 L HA 0.417 4.757 4.340 -0.000 0.000 0.252 118 L C 0.945 178.021 176.870 0.343 0.000 1.195 118 L CA -0.227 54.888 54.840 0.459 0.000 1.003 118 L CB 0.339 42.688 42.059 0.484 0.000 1.328 118 L HN 0.677 nan 8.230 nan 0.000 0.540 119 E N 1.487 121.788 120.200 0.168 0.000 2.463 119 E HA -0.078 4.272 4.350 -0.000 0.000 0.248 119 E C -0.773 175.782 176.600 -0.075 0.000 1.106 119 E CA -0.033 56.384 56.400 0.030 0.000 0.946 119 E CB 0.313 29.988 29.700 -0.041 0.000 0.971 119 E HN 0.070 nan 8.360 nan 0.000 0.478 120 F N 5.485 125.225 119.950 -0.350 0.000 2.432 120 F HA 0.435 4.962 4.527 -0.000 0.000 0.329 120 F C -0.357 175.165 175.800 -0.464 0.000 1.076 120 F CA -0.985 56.652 58.000 -0.605 0.000 1.018 120 F CB 0.879 39.521 39.000 -0.596 0.000 1.201 120 F HN 0.276 nan 8.300 nan 0.000 0.489 121 I N 4.133 123.983 120.570 -1.201 0.000 2.503 121 I HA 0.124 4.293 4.170 -0.000 0.000 0.282 121 I C -0.594 174.997 176.117 -0.876 0.000 1.059 121 I CA -0.442 60.332 61.300 -0.877 0.000 1.081 121 I CB 1.249 38.585 38.000 -1.107 0.000 1.210 121 I HN 0.454 nan 8.210 nan 0.000 0.450 122 T N 6.058 120.385 114.554 -0.379 0.000 2.834 122 T HA 0.230 4.580 4.350 -0.000 0.000 0.298 122 T C 0.286 174.995 174.700 0.015 0.000 0.966 122 T CA -0.050 61.995 62.100 -0.092 0.000 1.141 122 T CB 0.871 69.828 68.868 0.149 0.000 0.905 122 T HN 0.458 nan 8.240 nan 0.000 0.535 123 E N 1.053 121.335 120.200 0.138 0.000 2.235 123 E HA 0.505 4.855 4.350 -0.000 0.000 0.265 123 E C 0.378 177.062 176.600 0.139 0.000 0.940 123 E CA -1.078 55.388 56.400 0.110 0.000 0.819 123 E CB 1.406 31.151 29.700 0.073 0.000 1.206 123 E HN 0.663 nan 8.360 nan 0.000 0.409 124 G N 1.956 110.755 108.800 -0.001 0.000 3.064 124 G HA2 0.234 4.194 3.960 -0.000 0.000 0.286 124 G HA3 0.234 4.194 3.960 -0.000 0.000 0.286 124 G C -0.609 174.242 174.900 -0.082 0.000 0.834 124 G CA -0.253 44.856 45.100 0.016 0.000 1.856 124 G HN 0.208 nan 8.290 nan 0.000 0.559 125 F N 0.800 120.731 119.950 -0.033 0.000 2.450 125 F HA 0.316 4.843 4.527 -0.000 0.000 0.339 125 F C 1.183 176.653 175.800 -0.549 0.000 1.146 125 F CA 0.416 58.209 58.000 -0.345 0.000 1.267 125 F CB 1.496 40.365 39.000 -0.218 0.000 1.178 125 F HN 0.052 nan 8.300 nan 0.000 0.585 126 T N 2.498 116.678 114.554 -0.623 0.000 2.809 126 T HA 0.203 4.552 4.350 -0.000 0.000 0.296 126 T C -1.099 173.243 174.700 -0.596 0.000 1.015 126 T CA -0.403 61.434 62.100 -0.438 0.000 0.954 126 T CB 0.034 68.758 68.868 -0.241 0.000 0.950 126 T HN 0.420 nan 8.240 nan 0.000 0.450 127 W N 2.929 124.268 121.300 0.064 0.000 2.024 127 W HA 0.287 4.947 4.660 -0.000 0.000 0.318 127 W C 0.372 176.875 176.519 -0.028 0.000 0.817 127 W CA -0.958 56.396 57.345 0.015 0.000 1.745 127 W CB -0.235 29.233 29.460 0.013 0.000 1.940 127 W HN 0.397 nan 8.180 nan 0.000 0.346 128 T N 1.910 116.510 114.554 0.077 0.000 2.792 128 T HA 0.285 4.635 4.350 -0.000 0.000 0.286 128 T C 1.202 175.907 174.700 0.009 0.000 0.970 128 T CA 1.393 63.510 62.100 0.029 0.000 1.187 128 T CB 0.345 69.210 68.868 -0.006 0.000 0.915 128 T HN 0.839 nan 8.240 nan 0.000 0.529 129 G N 2.068 110.867 108.800 -0.002 0.000 2.147 129 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.244 129 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.244 129 G C 0.108 174.953 174.900 -0.091 0.000 1.005 129 G CA 0.003 45.082 45.100 -0.035 0.000 0.713 129 G HN 1.338 nan 8.290 nan 0.000 0.515 130 V N -3.828 116.035 119.914 -0.085 0.000 3.007 130 V HA 0.885 5.005 4.120 -0.000 0.000 0.311 130 V C 0.173 176.237 176.094 -0.049 0.000 1.120 130 V CA -0.544 61.663 62.300 -0.154 0.000 0.980 130 V CB 1.917 33.545 31.823 -0.326 0.000 1.033 130 V HN 0.388 nan 8.190 nan 0.000 0.429 131 T N 3.598 118.122 114.554 -0.049 0.000 2.782 131 T HA 0.329 4.678 4.350 -0.000 0.000 0.298 131 T C 0.086 174.760 174.700 -0.043 0.000 0.944 131 T CA -0.049 62.027 62.100 -0.041 0.000 1.001 131 T CB 0.046 68.872 68.868 -0.069 0.000 0.932 131 T HN 0.814 nan 8.240 nan 0.000 0.524 132 Q N 2.690 122.490 119.800 -0.000 0.000 2.454 132 Q HA 0.166 4.506 4.340 -0.000 0.000 0.247 132 Q C 0.068 176.066 176.000 -0.004 0.000 1.028 132 Q CA -0.574 55.234 55.803 0.009 0.000 0.910 132 Q CB 0.360 29.153 28.738 0.091 0.000 1.276 132 Q HN 0.609 nan 8.270 nan 0.000 0.489 133 N N -0.140 118.569 118.700 0.014 0.000 2.573 133 N HA -0.123 4.617 4.740 -0.000 0.000 0.275 133 N C -0.969 174.513 175.510 -0.046 0.000 1.208 133 N CA 0.799 53.866 53.050 0.028 0.000 0.688 133 N CB -1.236 37.281 38.487 0.049 0.000 0.882 133 N HN 0.859 nan 8.380 nan 0.000 0.548 134 G N -0.067 108.672 108.800 -0.101 0.000 2.384 134 G HA2 0.620 4.580 3.960 -0.000 0.000 0.316 134 G HA3 0.620 4.580 3.960 -0.000 0.000 0.316 134 G C 0.658 175.427 174.900 -0.218 0.000 1.160 134 G CA 0.117 45.030 45.100 -0.310 0.000 0.936 134 G HN 0.489 nan 8.290 nan 0.000 0.455 135 G N 0.202 108.936 108.800 -0.111 0.000 2.543 135 G HA2 0.583 4.543 3.960 -0.000 0.000 0.290 135 G HA3 0.583 4.543 3.960 -0.000 0.000 0.290 135 G C -0.392 174.597 174.900 0.148 0.000 1.310 135 G CA -0.225 44.921 45.100 0.078 0.000 1.025 135 G HN 0.954 nan 8.290 nan 0.000 0.502 136 S N -1.856 114.019 115.700 0.292 0.000 2.579 136 S HA 0.308 4.778 4.470 -0.000 0.000 0.272 136 S C 0.368 175.070 174.600 0.169 0.000 1.141 136 S CA -0.807 57.574 58.200 0.302 0.000 0.843 136 S CB 1.606 65.180 63.200 0.624 0.000 1.122 136 S HN 0.408 nan 8.310 nan 0.000 0.468 137 N N 1.554 120.306 118.700 0.086 0.000 2.494 137 N HA 0.058 4.798 4.740 -0.000 0.000 0.182 137 N C 1.491 177.007 175.510 0.008 0.000 1.076 137 N CA 0.970 54.041 53.050 0.035 0.000 0.908 137 N CB -0.221 38.270 38.487 0.007 0.000 0.967 137 N HN 0.642 nan 8.380 nan 0.000 0.449 138 A N -0.561 122.253 122.820 -0.010 0.000 2.168 138 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 138 A C 1.453 179.014 177.584 -0.038 0.000 1.152 138 A CA 0.471 52.464 52.037 -0.073 0.000 0.716 138 A CB -0.190 18.690 19.000 -0.201 0.000 0.794 138 A HN 0.357 nan 8.150 nan 0.000 0.465 139 c N 1.107 119.718 118.600 0.019 0.000 2.975 139 c HA 0.411 4.981 4.570 -0.000 0.000 0.234 139 c C 0.217 174.321 174.090 0.024 0.000 1.666 139 c CA -1.093 55.227 56.329 -0.014 0.000 1.534 139 c CB -2.011 40.462 42.510 -0.062 0.000 2.642 139 c HN 0.417 nan 8.230 nan 0.000 0.516 140 K N 1.858 122.270 120.400 0.019 0.000 2.466 140 K HA -0.018 4.302 4.320 -0.000 0.000 0.278 140 K C 0.437 177.054 176.600 0.029 0.000 1.048 140 K CA 0.658 56.961 56.287 0.027 0.000 1.088 140 K CB 0.301 32.811 32.500 0.016 0.000 0.884 140 K HN 0.525 nan 8.250 nan 0.000 0.478 141 R N 2.893 123.416 120.500 0.038 0.000 2.755 141 R HA 0.171 4.511 4.340 -0.000 0.000 0.268 141 R C 0.164 176.484 176.300 0.033 0.000 1.295 141 R CA 0.495 56.618 56.100 0.039 0.000 1.379 141 R CB 0.023 30.353 30.300 0.050 0.000 1.170 141 R HN 0.935 nan 8.270 nan 0.000 0.584 142 G N 3.572 112.390 108.800 0.030 0.000 2.475 142 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.223 142 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.223 142 G C -1.711 173.202 174.900 0.021 0.000 1.201 142 G CA -0.194 44.920 45.100 0.025 0.000 0.962 142 G HN 0.456 nan 8.290 nan 0.000 0.586 143 P HA 0.221 nan 4.420 nan 0.000 0.224 143 P C 1.189 178.497 177.300 0.015 0.000 1.157 143 P CA 2.075 65.184 63.100 0.015 0.000 0.799 143 P CB 0.010 31.718 31.700 0.012 0.000 0.809 144 G N 0.460 109.271 108.800 0.018 0.000 2.613 144 G HA2 0.407 4.367 3.960 -0.000 0.000 0.303 144 G HA3 0.407 4.367 3.960 -0.000 0.000 0.303 144 G C -0.376 174.540 174.900 0.027 0.000 1.312 144 G CA -0.173 44.938 45.100 0.018 0.000 1.036 144 G HN 0.226 nan 8.290 nan 0.000 0.513 145 S N -1.538 114.179 115.700 0.029 0.000 2.576 145 S HA 0.584 5.054 4.470 -0.000 0.000 0.272 145 S C 0.492 175.133 174.600 0.068 0.000 1.352 145 S CA 0.358 58.588 58.200 0.050 0.000 1.021 145 S CB 1.133 64.361 63.200 0.045 0.000 0.887 145 S HN 1.568 nan 8.310 nan 0.000 0.542 146 G N 0.145 109.011 108.800 0.109 0.000 2.782 146 G HA2 0.702 4.662 3.960 -0.000 0.000 0.304 146 G HA3 0.702 4.662 3.960 -0.000 0.000 0.304 146 G C -1.722 173.333 174.900 0.258 0.000 1.315 146 G CA -0.727 44.454 45.100 0.134 0.000 0.791 146 G HN 0.768 nan 8.290 nan 0.000 0.519 147 F N -1.830 118.097 119.950 -0.038 0.000 2.858 147 F HA 0.569 5.096 4.527 -0.000 0.000 0.319 147 F C -1.142 174.576 175.800 -0.138 0.000 1.166 147 F CA -1.726 56.194 58.000 -0.133 0.000 0.899 147 F CB 0.830 39.836 39.000 0.010 0.000 1.332 147 F HN 0.466 nan 8.300 nan 0.000 0.461 148 F N 2.363 122.047 119.950 -0.444 0.000 2.593 148 F HA 0.065 4.592 4.527 -0.000 0.000 0.393 148 F C 1.692 177.436 175.800 -0.094 0.000 1.037 148 F CA 0.775 58.587 58.000 -0.314 0.000 1.195 148 F CB 0.396 39.105 39.000 -0.484 0.000 1.034 148 F HN 0.464 nan 8.300 nan 0.000 0.552 149 S N 2.260 118.011 115.700 0.085 0.000 2.500 149 S HA -0.139 4.331 4.470 -0.000 0.000 0.239 149 S C 1.581 176.148 174.600 -0.054 0.000 0.989 149 S CA 0.607 58.824 58.200 0.028 0.000 0.951 149 S CB -0.104 63.086 63.200 -0.017 0.000 0.759 149 S HN 0.577 nan 8.310 nan 0.000 0.523 150 R N 0.484 120.937 120.500 -0.079 0.000 2.362 150 R HA 0.509 4.849 4.340 -0.000 0.000 0.227 150 R C -0.063 176.247 176.300 0.018 0.000 0.905 150 R CA -0.014 55.946 56.100 -0.234 0.000 1.067 150 R CB -0.370 29.724 30.300 -0.344 0.000 1.078 150 R HN 0.445 nan 8.270 nan 0.000 0.516 151 L N 0.066 121.365 121.223 0.127 0.000 2.333 151 L HA 0.481 4.820 4.340 -0.000 0.000 0.263 151 L C -0.311 176.706 176.870 0.246 0.000 1.014 151 L CA -1.117 53.840 54.840 0.194 0.000 0.820 151 L CB 1.741 43.920 42.059 0.200 0.000 1.352 151 L HN -0.204 nan 8.230 nan 0.000 0.421 152 N N 0.838 119.629 118.700 0.152 0.000 2.483 152 N HA 0.171 4.911 4.740 -0.000 0.000 0.267 152 N C -1.453 174.101 175.510 0.072 0.000 0.998 152 N CA -0.450 52.652 53.050 0.087 0.000 0.918 152 N CB 1.392 39.839 38.487 -0.066 0.000 1.215 152 N HN 0.447 nan 8.380 nan 0.000 0.500 153 W N 6.931 128.149 121.300 -0.135 0.000 2.585 153 W HA 0.315 4.975 4.660 -0.000 0.000 0.337 153 W C -0.920 175.494 176.519 -0.174 0.000 1.226 153 W CA -0.866 56.325 57.345 -0.255 0.000 1.463 153 W CB -0.272 28.793 29.460 -0.659 0.000 1.458 153 W HN 0.378 nan 8.180 nan 0.000 0.458 154 L N 7.488 128.870 121.223 0.265 0.000 2.305 154 L HA 0.421 4.761 4.340 -0.000 0.000 0.281 154 L C 0.935 178.058 176.870 0.422 0.000 1.085 154 L CA -0.155 54.776 54.840 0.151 0.000 0.813 154 L CB 0.873 42.918 42.059 -0.024 0.000 1.157 154 L HN 0.353 nan 8.230 nan 0.000 0.436 155 T N -0.781 113.905 114.554 0.220 0.000 2.864 155 T HA 0.399 4.749 4.350 -0.000 0.000 0.289 155 T C -0.537 174.294 174.700 0.219 0.000 1.082 155 T CA -1.201 61.041 62.100 0.237 0.000 1.009 155 T CB 1.808 70.532 68.868 -0.239 0.000 1.234 155 T HN 0.562 nan 8.240 nan 0.000 0.526 156 K N 0.204 120.747 120.400 0.238 0.000 2.319 156 K HA 0.445 4.765 4.320 -0.000 0.000 0.265 156 K C -0.287 176.325 176.600 0.020 0.000 1.000 156 K CA -0.486 55.908 56.287 0.178 0.000 0.943 156 K CB 0.726 33.328 32.500 0.170 0.000 0.950 156 K HN 0.469 nan 8.250 nan 0.000 0.485 157 S N 1.250 116.952 115.700 0.004 0.000 2.449 157 S HA 0.535 5.005 4.470 -0.000 0.000 0.310 157 S C 0.417 175.015 174.600 -0.004 0.000 1.096 157 S CA 0.434 58.625 58.200 -0.016 0.000 1.095 157 S CB 0.471 63.657 63.200 -0.022 0.000 1.007 157 S HN 1.082 nan 8.310 nan 0.000 0.474 158 G N 3.963 112.756 108.800 -0.012 0.000 2.675 158 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.312 158 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.312 158 G C 0.513 175.412 174.900 -0.001 0.000 1.186 158 G CA 0.771 45.867 45.100 -0.007 0.000 0.965 158 G HN 1.856 nan 8.290 nan 0.000 0.548 159 S N -0.404 115.303 115.700 0.012 0.000 2.941 159 S HA 0.577 5.047 4.470 -0.000 0.000 0.251 159 S C -0.105 174.521 174.600 0.044 0.000 1.029 159 S CA 0.891 59.103 58.200 0.021 0.000 1.062 159 S CB 0.619 63.827 63.200 0.014 0.000 0.977 159 S HN 1.606 nan 8.310 nan 0.000 0.552 160 T N 0.739 115.327 114.554 0.056 0.000 2.991 160 T HA 0.484 4.834 4.350 -0.000 0.000 0.303 160 T C -1.635 173.142 174.700 0.128 0.000 1.015 160 T CA -0.414 61.736 62.100 0.084 0.000 1.007 160 T CB 1.236 70.135 68.868 0.051 0.000 1.034 160 T HN 0.294 nan 8.240 nan 0.000 0.446 161 Y N 5.099 125.427 120.300 0.047 0.000 2.447 161 Y HA 0.436 4.986 4.550 -0.000 0.000 0.325 161 Y C -2.485 173.454 175.900 0.066 0.000 0.976 161 Y CA -2.135 56.008 58.100 0.072 0.000 1.280 161 Y CB 1.633 40.160 38.460 0.112 0.000 1.104 161 Y HN 0.441 nan 8.280 nan 0.000 0.486 162 P HA 0.111 nan 4.420 nan 0.000 0.276 162 P C -0.675 176.698 177.300 0.122 0.000 1.252 162 P CA -0.257 62.892 63.100 0.082 0.000 0.802 162 P CB 1.952 33.658 31.700 0.010 0.000 1.035 163 V N 2.415 122.394 119.914 0.108 0.000 2.485 163 V HA -0.017 4.103 4.120 -0.000 0.000 0.287 163 V C 0.782 176.926 176.094 0.084 0.000 1.022 163 V CA 0.308 62.675 62.300 0.111 0.000 1.067 163 V CB -0.412 31.454 31.823 0.071 0.000 0.967 163 V HN 0.312 nan 8.190 nan 0.000 0.479 164 L N 5.403 126.695 121.223 0.116 0.000 2.275 164 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 164 L C 0.103 177.035 176.870 0.103 0.000 1.046 164 L CA -0.104 54.812 54.840 0.126 0.000 0.805 164 L CB 1.076 43.266 42.059 0.218 0.000 1.193 164 L HN 0.741 nan 8.230 nan 0.000 0.426 165 N N 3.321 122.058 118.700 0.061 0.000 2.653 165 N HA 0.410 5.150 4.740 -0.000 0.000 0.261 165 N C -1.173 174.328 175.510 -0.015 0.000 1.216 165 N CA -0.581 52.483 53.050 0.022 0.000 0.784 165 N CB 1.237 39.726 38.487 0.003 0.000 1.327 165 N HN 0.326 nan 8.380 nan 0.000 0.539 166 V N -0.097 119.805 119.914 -0.020 0.000 3.103 166 V HA 0.903 5.023 4.120 -0.000 0.000 0.318 166 V C -0.172 175.883 176.094 -0.065 0.000 1.114 166 V CA -0.427 61.815 62.300 -0.096 0.000 1.020 166 V CB 1.558 33.228 31.823 -0.254 0.000 1.085 166 V HN 0.471 nan 8.190 nan 0.000 0.446 167 T N 2.336 116.824 114.554 -0.110 0.000 2.894 167 T HA 0.716 5.066 4.350 -0.000 0.000 0.309 167 T C -1.300 173.288 174.700 -0.187 0.000 1.208 167 T CA -0.490 61.544 62.100 -0.109 0.000 1.016 167 T CB 1.608 70.419 68.868 -0.096 0.000 1.192 167 T HN 1.234 nan 8.240 nan 0.000 0.491 168 M N 4.821 124.310 119.600 -0.186 0.000 2.182 168 M HA 0.537 5.017 4.480 -0.000 0.000 0.266 168 M C -2.922 173.298 176.300 -0.133 0.000 0.989 168 M CA -1.380 53.777 55.300 -0.239 0.000 1.003 168 M CB 2.152 34.497 32.600 -0.425 0.000 1.812 168 M HN 0.286 nan 8.290 nan 0.000 0.472 169 P HA 0.275 nan 4.420 nan 0.000 0.279 169 P C -1.221 176.012 177.300 -0.113 0.000 1.239 169 P CA -0.238 62.804 63.100 -0.097 0.000 0.789 169 P CB 0.584 32.224 31.700 -0.099 0.000 0.933 170 N N 2.393 121.023 118.700 -0.115 0.000 2.602 170 N HA 0.095 4.835 4.740 -0.000 0.000 0.238 170 N C -0.065 175.319 175.510 -0.209 0.000 1.084 170 N CA 0.159 53.088 53.050 -0.201 0.000 0.952 170 N CB -0.889 37.488 38.487 -0.183 0.000 1.244 170 N HN 0.239 nan 8.380 nan 0.000 0.512 171 N N 1.337 119.907 118.700 -0.215 0.000 2.322 171 N HA 0.045 4.784 4.740 -0.000 0.000 0.194 171 N C -0.528 174.854 175.510 -0.212 0.000 1.126 171 N CA -0.153 52.793 53.050 -0.172 0.000 0.845 171 N CB 0.505 38.916 38.487 -0.125 0.000 0.976 171 N HN 0.545 nan 8.380 nan 0.000 0.475 172 D N 0.547 120.728 120.400 -0.365 0.000 2.451 172 D HA 0.041 4.680 4.640 -0.000 0.000 0.259 172 D C 0.649 176.733 176.300 -0.360 0.000 1.201 172 D CA -0.070 53.654 54.000 -0.459 0.000 1.028 172 D CB 0.567 40.720 40.800 -1.079 0.000 1.095 172 D HN 0.253 nan 8.370 nan 0.000 0.539 173 N N 0.005 118.574 118.700 -0.218 0.000 2.270 173 N HA 0.009 4.749 4.740 -0.000 0.000 0.198 173 N C -0.278 175.264 175.510 0.054 0.000 1.117 173 N CA -0.110 52.916 53.050 -0.041 0.000 0.845 173 N CB -0.120 38.405 38.487 0.063 0.000 0.980 173 N HN 0.261 nan 8.380 nan 0.000 0.486 174 F N -1.294 118.642 119.950 -0.024 0.000 2.620 174 F HA 0.648 5.175 4.527 -0.000 0.000 0.320 174 F C -0.622 175.162 175.800 -0.028 0.000 1.069 174 F CA -1.685 56.307 58.000 -0.014 0.000 0.953 174 F CB 0.482 39.486 39.000 0.005 0.000 1.322 174 F HN -0.369 nan 8.300 nan 0.000 0.479 175 D N 1.553 122.118 120.400 0.275 0.000 2.372 175 D HA 0.311 4.951 4.640 -0.000 0.000 0.243 175 D C -0.661 175.803 176.300 0.274 0.000 1.121 175 D CA 0.089 54.196 54.000 0.178 0.000 0.898 175 D CB 0.945 41.842 40.800 0.161 0.000 1.202 175 D HN 0.501 nan 8.370 nan 0.000 0.428 176 K N 0.802 121.280 120.400 0.129 0.000 2.267 176 K HA 0.612 4.932 4.320 -0.000 0.000 0.246 176 K C -1.045 175.654 176.600 0.164 0.000 0.954 176 K CA -1.108 55.243 56.287 0.106 0.000 0.824 176 K CB 2.167 34.482 32.500 -0.308 0.000 1.167 176 K HN 0.175 nan 8.250 nan 0.000 0.431 177 L N 2.523 123.866 121.223 0.200 0.000 2.342 177 L HA 0.392 4.732 4.340 -0.000 0.000 0.276 177 L C -1.812 175.246 176.870 0.313 0.000 0.997 177 L CA -0.294 54.706 54.840 0.268 0.000 0.838 177 L CB 0.609 42.786 42.059 0.197 0.000 1.224 177 L HN 0.485 nan 8.230 nan 0.000 0.416 178 Y N 5.779 126.363 120.300 0.474 0.000 2.335 178 Y HA 0.525 5.075 4.550 -0.000 0.000 0.339 178 Y C 0.040 176.245 175.900 0.507 0.000 0.987 178 Y CA -0.697 57.723 58.100 0.533 0.000 1.140 178 Y CB 1.371 40.146 38.460 0.525 0.000 1.173 178 Y HN 0.347 nan 8.280 nan 0.000 0.486 179 I N 5.069 126.004 120.570 0.608 0.000 2.321 179 I HA 0.211 4.380 4.170 -0.000 0.000 0.291 179 I C -0.378 175.978 176.117 0.397 0.000 0.998 179 I CA -0.795 60.716 61.300 0.352 0.000 1.227 179 I CB 0.377 38.504 38.000 0.211 0.000 1.368 179 I HN 0.767 nan 8.210 nan 0.000 0.466 180 W N 5.103 126.537 121.300 0.224 0.000 3.335 180 W HA 0.867 5.527 4.660 -0.000 0.000 0.335 180 W C -0.683 175.920 176.519 0.140 0.000 1.164 180 W CA -1.266 56.162 57.345 0.139 0.000 1.010 180 W CB 1.266 30.790 29.460 0.106 0.000 1.524 180 W HN 0.599 nan 8.180 nan 0.000 0.605 181 G N 0.080 109.211 108.800 0.553 0.000 2.559 181 G HA2 0.553 4.513 3.960 -0.000 0.000 0.291 181 G HA3 0.553 4.513 3.960 -0.000 0.000 0.291 181 G C -2.597 172.524 174.900 0.370 0.000 1.424 181 G CA -1.013 44.312 45.100 0.376 0.000 0.786 181 G HN 0.677 nan 8.290 nan 0.000 0.485 182 I N -0.127 120.594 120.570 0.250 0.000 2.689 182 I HA 0.508 4.678 4.170 -0.000 0.000 0.299 182 I C -0.718 175.331 176.117 -0.113 0.000 1.059 182 I CA -1.061 60.264 61.300 0.041 0.000 1.055 182 I CB 2.278 40.282 38.000 0.007 0.000 1.243 182 I HN 0.695 nan 8.210 nan 0.000 0.425 183 H N 6.379 125.279 119.070 -0.285 0.000 2.488 183 H HA 0.365 4.921 4.556 -0.000 0.000 0.322 183 H C -1.191 174.009 175.328 -0.214 0.000 1.078 183 H CA -0.724 55.193 56.048 -0.219 0.000 1.260 183 H CB 0.799 30.489 29.762 -0.120 0.000 1.425 183 H HN 0.561 nan 8.280 nan 0.000 0.471 184 H N 6.401 125.383 119.070 -0.147 0.000 2.641 184 H HA 0.204 4.760 4.556 -0.000 0.000 0.295 184 H C -2.449 172.690 175.328 -0.315 0.000 1.070 184 H CA -1.895 54.049 56.048 -0.173 0.000 1.257 184 H CB 1.157 30.919 29.762 0.001 0.000 1.393 184 H HN 0.525 nan 8.280 nan 0.000 0.464 185 P HA 0.018 nan 4.420 nan 0.000 0.271 185 P C 0.786 178.120 177.300 0.058 0.000 1.216 185 P CA 0.123 63.163 63.100 -0.099 0.000 0.776 185 P CB 1.077 32.776 31.700 0.000 0.000 0.881 186 S N 0.276 116.044 115.700 0.113 0.000 2.356 186 S HA -0.047 4.423 4.470 -0.000 0.000 0.223 186 S C 0.951 175.604 174.600 0.089 0.000 1.032 186 S CA 1.593 59.859 58.200 0.110 0.000 1.005 186 S CB -0.573 62.703 63.200 0.127 0.000 0.867 186 S HN 0.728 nan 8.310 nan 0.000 0.449 187 T N -1.041 113.564 114.554 0.085 0.000 2.906 187 T HA 0.419 4.769 4.350 -0.000 0.000 0.295 187 T C 0.419 175.155 174.700 0.060 0.000 1.075 187 T CA -0.877 61.264 62.100 0.069 0.000 1.005 187 T CB 1.261 70.170 68.868 0.068 0.000 1.136 187 T HN -0.124 nan 8.240 nan 0.000 0.498 188 N N 0.550 119.280 118.700 0.049 0.000 2.192 188 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 188 N C 1.740 177.272 175.510 0.037 0.000 1.013 188 N CA 1.472 54.547 53.050 0.042 0.000 0.863 188 N CB -0.078 38.429 38.487 0.035 0.000 0.990 188 N HN 0.593 nan 8.380 nan 0.000 0.430 189 Q N 0.980 120.802 119.800 0.036 0.000 1.967 189 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 189 Q C 1.887 177.900 176.000 0.021 0.000 0.985 189 Q CA 1.105 56.923 55.803 0.026 0.000 0.839 189 Q CB -1.065 27.689 28.738 0.026 0.000 0.906 189 Q HN 0.515 nan 8.270 nan 0.000 0.423 190 E N 0.626 120.848 120.200 0.037 0.000 2.108 190 E HA -0.339 4.011 4.350 -0.000 0.000 0.203 190 E C 2.088 178.704 176.600 0.027 0.000 1.022 190 E CA 1.887 58.313 56.400 0.044 0.000 0.823 190 E CB 0.061 29.821 29.700 0.100 0.000 0.744 190 E HN 0.326 nan 8.360 nan 0.000 0.456 191 Q N 0.360 120.196 119.800 0.059 0.000 2.014 191 Q HA -0.191 4.149 4.340 -0.000 0.000 0.207 191 Q C 2.228 178.254 176.000 0.043 0.000 0.993 191 Q CA 3.434 59.294 55.803 0.096 0.000 0.850 191 Q CB -0.923 27.866 28.738 0.084 0.000 0.916 191 Q HN 0.444 nan 8.270 nan 0.000 0.417 192 T N -2.407 112.157 114.554 0.018 0.000 2.821 192 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 192 T C 2.028 176.702 174.700 -0.044 0.000 1.046 192 T CA 1.333 63.433 62.100 -0.001 0.000 1.139 192 T CB -0.603 68.270 68.868 0.008 0.000 0.871 192 T HN 0.265 nan 8.240 nan 0.000 0.454 193 S N 1.784 117.449 115.700 -0.059 0.000 2.382 193 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 193 S C 1.966 176.463 174.600 -0.172 0.000 1.027 193 S CA 1.146 59.294 58.200 -0.086 0.000 0.991 193 S CB -0.489 62.669 63.200 -0.070 0.000 0.823 193 S HN 0.419 nan 8.310 nan 0.000 0.469 194 L N -1.087 119.954 121.223 -0.304 0.000 2.084 194 L HA 0.074 4.414 4.340 -0.000 0.000 0.202 194 L C 1.444 177.848 176.870 -0.778 0.000 1.074 194 L CA 1.204 55.642 54.840 -0.670 0.000 0.757 194 L CB -0.232 41.171 42.059 -1.094 0.000 0.918 194 L HN 0.360 nan 8.230 nan 0.000 0.444 195 Y N -2.366 117.890 120.300 -0.073 0.000 2.500 195 Y HA 0.275 4.825 4.550 -0.000 0.000 0.246 195 Y C 1.344 177.145 175.900 -0.164 0.000 1.146 195 Y CA -0.370 57.565 58.100 -0.276 0.000 1.230 195 Y CB 0.583 38.742 38.460 -0.501 0.000 1.214 195 Y HN -0.185 nan 8.280 nan 0.000 0.526 196 V N -1.885 118.033 119.914 0.008 0.000 0.609 196 V HA -0.490 3.630 4.120 -0.000 0.000 0.092 196 V C 0.798 176.911 176.094 0.032 0.000 1.683 196 V CA 1.693 64.013 62.300 0.034 0.000 3.346 196 V CB -1.339 30.536 31.823 0.086 0.000 0.626 196 V HN 0.355 nan 8.190 nan 0.000 0.642 197 Q N -0.063 119.756 119.800 0.031 0.000 2.523 197 Q HA 0.470 4.810 4.340 -0.000 0.000 0.283 197 Q C 0.986 176.998 176.000 0.020 0.000 1.140 197 Q CA 1.049 56.866 55.803 0.022 0.000 0.981 197 Q CB 0.153 28.897 28.738 0.010 0.000 1.310 197 Q HN 0.842 nan 8.270 nan 0.000 0.483 198 A N 0.457 123.288 122.820 0.019 0.000 2.178 198 A HA 0.185 4.505 4.320 -0.000 0.000 0.211 198 A C 0.497 178.092 177.584 0.018 0.000 1.157 198 A CA 0.604 52.654 52.037 0.022 0.000 0.780 198 A CB 0.439 19.451 19.000 0.020 0.000 0.828 198 A HN 0.374 nan 8.150 nan 0.000 0.476 199 S N -0.555 115.148 115.700 0.005 0.000 2.776 199 S HA 0.549 5.019 4.470 -0.000 0.000 0.284 199 S C 0.239 174.819 174.600 -0.033 0.000 1.160 199 S CA -0.026 58.171 58.200 -0.005 0.000 1.051 199 S CB 0.361 63.561 63.200 0.001 0.000 1.037 199 S HN 0.647 nan 8.310 nan 0.000 0.485 200 G N 2.471 111.231 108.800 -0.067 0.000 2.535 200 G HA2 0.699 4.659 3.960 -0.000 0.000 0.282 200 G HA3 0.699 4.659 3.960 -0.000 0.000 0.282 200 G C -0.506 174.337 174.900 -0.095 0.000 1.350 200 G CA -0.628 44.396 45.100 -0.126 0.000 1.039 200 G HN 0.861 nan 8.290 nan 0.000 0.509 201 R N -2.045 118.388 120.500 -0.112 0.000 2.736 201 R HA 0.360 4.700 4.340 -0.000 0.000 0.250 201 R C -2.423 173.810 176.300 -0.111 0.000 1.098 201 R CA -0.505 55.542 56.100 -0.088 0.000 0.978 201 R CB 1.401 31.666 30.300 -0.059 0.000 1.263 201 R HN 0.450 nan 8.270 nan 0.000 0.460 202 V N 3.169 123.003 119.914 -0.134 0.000 2.407 202 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 202 V C -0.593 175.340 176.094 -0.268 0.000 1.018 202 V CA -0.516 61.654 62.300 -0.216 0.000 0.842 202 V CB 1.979 33.660 31.823 -0.237 0.000 0.996 202 V HN 0.806 nan 8.190 nan 0.000 0.426 203 T N 4.471 118.865 114.554 -0.267 0.000 2.809 203 T HA 0.596 4.945 4.350 -0.000 0.000 0.296 203 T C -0.416 174.094 174.700 -0.317 0.000 1.015 203 T CA -0.427 61.532 62.100 -0.235 0.000 0.954 203 T CB 1.503 70.291 68.868 -0.133 0.000 0.950 203 T HN 0.287 nan 8.240 nan 0.000 0.450 204 V N 3.805 123.493 119.914 -0.377 0.000 2.495 204 V HA 0.820 4.940 4.120 -0.000 0.000 0.298 204 V C -0.180 175.824 176.094 -0.149 0.000 1.031 204 V CA -0.579 61.493 62.300 -0.381 0.000 0.871 204 V CB 1.800 33.162 31.823 -0.769 0.000 0.988 204 V HN 1.098 nan 8.190 nan 0.000 0.432 205 S N 2.178 117.814 115.700 -0.106 0.000 2.570 205 S HA 0.830 5.300 4.470 -0.000 0.000 0.270 205 S C -0.435 174.149 174.600 -0.028 0.000 1.149 205 S CA -0.499 57.675 58.200 -0.043 0.000 0.837 205 S CB 2.176 65.349 63.200 -0.045 0.000 1.124 205 S HN 0.829 nan 8.310 nan 0.000 0.465 206 T N -1.294 113.260 114.554 0.001 0.000 2.819 206 T HA 0.535 4.885 4.350 -0.000 0.000 0.271 206 T C 0.862 175.561 174.700 -0.001 0.000 0.986 206 T CA -0.927 61.179 62.100 0.009 0.000 0.989 206 T CB 0.954 69.848 68.868 0.042 0.000 1.396 206 T HN 0.664 nan 8.240 nan 0.000 0.597 207 R N -0.556 119.945 120.500 0.001 0.000 2.235 207 R HA 0.195 4.535 4.340 -0.000 0.000 0.213 207 R C 2.189 178.489 176.300 0.000 0.000 1.059 207 R CA 0.888 56.985 56.100 -0.005 0.000 0.997 207 R CB 0.026 30.322 30.300 -0.006 0.000 0.884 207 R HN 0.633 nan 8.270 nan 0.000 0.462 208 R N -0.795 119.710 120.500 0.009 0.000 2.513 208 R HA 0.127 4.467 4.340 -0.000 0.000 0.245 208 R C -0.242 176.065 176.300 0.011 0.000 0.908 208 R CA 0.353 56.459 56.100 0.009 0.000 1.023 208 R CB 0.685 30.993 30.300 0.014 0.000 1.338 208 R HN 0.151 nan 8.270 nan 0.000 0.575 209 S N -1.082 114.628 115.700 0.016 0.000 2.739 209 S HA 0.501 4.971 4.470 -0.000 0.000 0.306 209 S C -0.839 173.765 174.600 0.007 0.000 1.115 209 S CA -0.654 57.554 58.200 0.014 0.000 0.985 209 S CB 2.033 65.248 63.200 0.026 0.000 1.133 209 S HN 0.174 nan 8.310 nan 0.000 0.541 210 Q N -0.143 119.658 119.800 0.002 0.000 2.578 210 Q HA 0.362 4.702 4.340 -0.000 0.000 0.284 210 Q C -2.339 173.658 176.000 -0.005 0.000 0.960 210 Q CA -0.450 55.347 55.803 -0.009 0.000 0.809 210 Q CB 1.933 30.660 28.738 -0.019 0.000 1.462 210 Q HN 0.893 nan 8.270 nan 0.000 0.392 211 Q N 1.411 121.202 119.800 -0.014 0.000 2.296 211 Q HA 0.414 4.754 4.340 -0.000 0.000 0.254 211 Q C -1.706 174.261 176.000 -0.054 0.000 0.936 211 Q CA -0.414 55.387 55.803 -0.003 0.000 0.834 211 Q CB 2.727 31.527 28.738 0.102 0.000 1.340 211 Q HN 0.554 nan 8.270 nan 0.000 0.428 212 T N 3.407 117.925 114.554 -0.060 0.000 2.792 212 T HA 0.587 4.937 4.350 -0.000 0.000 0.280 212 T C -0.514 174.141 174.700 -0.074 0.000 0.990 212 T CA -0.482 61.569 62.100 -0.082 0.000 0.960 212 T CB 0.655 69.486 68.868 -0.061 0.000 0.939 212 T HN 0.328 nan 8.240 nan 0.000 0.439 213 I N 3.987 124.502 120.570 -0.092 0.000 2.436 213 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 213 I C -0.645 175.454 176.117 -0.029 0.000 1.010 213 I CA -0.961 60.301 61.300 -0.063 0.000 1.098 213 I CB 1.602 39.520 38.000 -0.137 0.000 1.266 213 I HN 0.479 nan 8.210 nan 0.000 0.434 214 I N 8.313 128.893 120.570 0.015 0.000 2.359 214 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 214 I C -1.941 174.218 176.117 0.070 0.000 0.987 214 I CA -2.074 59.236 61.300 0.016 0.000 1.225 214 I CB 1.422 39.434 38.000 0.020 0.000 1.366 214 I HN 0.345 nan 8.210 nan 0.000 0.466 215 P HA 0.182 nan 4.420 nan 0.000 0.274 215 P C -1.246 176.189 177.300 0.226 0.000 1.237 215 P CA -0.486 62.671 63.100 0.096 0.000 0.793 215 P CB 0.782 32.425 31.700 -0.094 0.000 0.977 216 N N 1.710 120.684 118.700 0.457 0.000 2.524 216 N HA 0.294 5.034 4.740 -0.000 0.000 0.261 216 N C -0.322 175.264 175.510 0.128 0.000 0.998 216 N CA -0.451 52.705 53.050 0.177 0.000 0.915 216 N CB 0.955 39.468 38.487 0.044 0.000 1.187 216 N HN 0.283 nan 8.380 nan 0.000 0.507 217 I N 1.468 122.089 120.570 0.085 0.000 2.556 217 I HA 0.405 4.575 4.170 -0.000 0.000 0.284 217 I C 1.176 177.324 176.117 0.052 0.000 1.114 217 I CA 0.632 61.972 61.300 0.066 0.000 1.418 217 I CB 0.726 38.759 38.000 0.055 0.000 1.394 217 I HN 0.578 nan 8.210 nan 0.000 0.552 218 G N 3.058 111.892 108.800 0.058 0.000 2.358 218 G HA2 0.290 4.250 3.960 -0.000 0.000 0.301 218 G HA3 0.290 4.250 3.960 -0.000 0.000 0.301 218 G C -1.271 173.669 174.900 0.066 0.000 1.539 218 G CA -0.864 44.267 45.100 0.051 0.000 0.893 218 G HN 0.476 nan 8.290 nan 0.000 0.636 219 S N -0.236 115.506 115.700 0.070 0.000 2.603 219 S HA 0.770 5.239 4.470 -0.000 0.000 0.268 219 S C 0.496 175.146 174.600 0.084 0.000 1.317 219 S CA -0.176 58.080 58.200 0.093 0.000 1.012 219 S CB 1.092 64.352 63.200 0.099 0.000 0.926 219 S HN 0.656 nan 8.310 nan 0.000 0.539 220 R N 0.251 120.816 120.500 0.109 0.000 2.781 220 R HA 0.429 4.769 4.340 -0.000 0.000 0.269 220 R C -3.072 173.306 176.300 0.131 0.000 1.025 220 R CA -2.079 54.076 56.100 0.092 0.000 0.914 220 R CB 0.694 31.040 30.300 0.075 0.000 1.236 220 R HN 0.336 nan 8.270 nan 0.000 0.465 221 P HA -0.072 nan 4.420 nan 0.000 0.264 221 P C -0.947 176.483 177.300 0.217 0.000 1.193 221 P CA 0.040 63.220 63.100 0.135 0.000 0.763 221 P CB 0.342 32.089 31.700 0.079 0.000 0.810 222 W N 3.779 125.082 121.300 0.004 0.000 2.295 222 W HA 0.221 4.881 4.660 -0.000 0.000 0.335 222 W C -0.370 176.145 176.519 -0.006 0.000 1.351 222 W CA 0.881 58.227 57.345 0.002 0.000 1.273 222 W CB 0.259 29.719 29.460 0.001 0.000 1.214 222 W HN 0.050 nan 8.180 nan 0.000 0.563 223 V N 6.326 126.292 119.914 0.087 0.000 2.569 223 V HA 0.284 4.404 4.120 -0.000 0.000 0.301 223 V C 0.241 176.282 176.094 -0.087 0.000 1.044 223 V CA -1.484 60.832 62.300 0.027 0.000 0.874 223 V CB 1.689 33.517 31.823 0.007 0.000 1.002 223 V HN 0.567 nan 8.190 nan 0.000 0.424 224 R N 3.516 123.992 120.500 -0.040 0.000 3.502 224 R HA -0.244 4.096 4.340 -0.000 0.000 0.266 224 R C 1.302 177.456 176.300 -0.243 0.000 1.077 224 R CA 1.076 57.117 56.100 -0.097 0.000 0.718 224 R CB -1.349 28.887 30.300 -0.108 0.000 1.120 224 R HN 1.672 nan 8.270 nan 0.000 0.457 225 G N -1.408 107.178 108.800 -0.357 0.000 2.205 225 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.261 225 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.261 225 G C 0.165 174.250 174.900 -1.358 0.000 0.980 225 G CA 0.496 44.960 45.100 -1.060 0.000 0.632 225 G HN 0.288 nan 8.290 nan 0.000 0.533 226 L N 0.618 121.376 121.223 -0.774 0.000 2.331 226 L HA 0.705 5.045 4.340 -0.000 0.000 0.275 226 L C 1.206 177.853 176.870 -0.372 0.000 1.022 226 L CA -0.129 54.380 54.840 -0.552 0.000 0.812 226 L CB 2.070 43.875 42.059 -0.422 0.000 1.257 226 L HN 0.277 nan 8.230 nan 0.000 0.435 227 S N -1.088 114.508 115.700 -0.174 0.000 2.663 227 S HA 0.234 4.704 4.470 -0.000 0.000 0.243 227 S C 0.188 174.848 174.600 0.101 0.000 1.009 227 S CA -0.341 57.880 58.200 0.036 0.000 0.988 227 S CB 0.122 63.431 63.200 0.182 0.000 0.896 227 S HN 0.660 nan 8.310 nan 0.000 0.502 228 S N 0.891 116.672 115.700 0.135 0.000 2.739 228 S HA 0.882 5.352 4.470 -0.000 0.000 0.306 228 S C -0.491 174.319 174.600 0.349 0.000 1.115 228 S CA -0.987 57.370 58.200 0.263 0.000 0.985 228 S CB 1.414 64.853 63.200 0.398 0.000 1.133 228 S HN 0.325 nan 8.310 nan 0.000 0.541 229 R N -0.562 120.216 120.500 0.463 0.000 2.846 229 R HA 0.594 4.934 4.340 -0.000 0.000 0.263 229 R C -1.364 175.289 176.300 0.589 0.000 1.080 229 R CA -0.769 55.638 56.100 0.511 0.000 0.961 229 R CB 0.802 31.311 30.300 0.349 0.000 1.231 229 R HN 0.619 nan 8.270 nan 0.000 0.465 230 I N 0.621 121.482 120.570 0.484 0.000 2.608 230 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 230 I C -0.296 176.005 176.117 0.308 0.000 1.049 230 I CA -0.544 60.941 61.300 0.309 0.000 1.063 230 I CB 2.184 40.313 38.000 0.215 0.000 1.248 230 I HN 0.361 nan 8.210 nan 0.000 0.424 231 S N 5.829 121.671 115.700 0.238 0.000 2.478 231 S HA 0.584 5.054 4.470 -0.000 0.000 0.312 231 S C -0.168 174.426 174.600 -0.009 0.000 1.094 231 S CA -0.544 57.755 58.200 0.165 0.000 1.081 231 S CB 1.414 64.827 63.200 0.355 0.000 1.007 231 S HN 0.254 nan 8.310 nan 0.000 0.475 232 I N 3.481 123.941 120.570 -0.184 0.000 2.472 232 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 232 I C -0.506 175.202 176.117 -0.680 0.000 1.016 232 I CA -0.285 60.844 61.300 -0.285 0.000 1.348 232 I CB 0.286 38.175 38.000 -0.184 0.000 1.417 232 I HN 0.616 nan 8.210 nan 0.000 0.521 233 Y N 3.777 123.742 120.300 -0.559 0.000 2.638 233 Y HA 0.538 5.088 4.550 -0.000 0.000 0.339 233 Y C -0.436 175.033 175.900 -0.718 0.000 1.084 233 Y CA -0.759 56.825 58.100 -0.860 0.000 1.068 233 Y CB 1.921 39.267 38.460 -1.857 0.000 1.294 233 Y HN 0.671 nan 8.280 nan 0.000 0.480 234 W N -0.800 120.243 121.300 -0.429 0.000 3.083 234 W HA 0.859 5.519 4.660 -0.000 0.000 0.333 234 W C -2.115 174.486 176.519 0.137 0.000 1.217 234 W CA -1.096 56.166 57.345 -0.139 0.000 1.170 234 W CB 1.591 31.000 29.460 -0.085 0.000 1.437 234 W HN 0.379 nan 8.180 nan 0.000 0.557 235 T N 3.659 118.538 114.554 0.541 0.000 3.109 235 T HA 0.417 4.767 4.350 -0.000 0.000 0.311 235 T C -0.745 174.277 174.700 0.538 0.000 1.011 235 T CA -0.534 61.847 62.100 0.467 0.000 1.026 235 T CB 0.723 69.908 68.868 0.528 0.000 1.047 235 T HN 0.433 nan 8.240 nan 0.000 0.448 236 I N 2.805 123.636 120.570 0.434 0.000 2.396 236 I HA 0.500 4.670 4.170 -0.000 0.000 0.292 236 I C -0.321 175.970 176.117 0.290 0.000 0.999 236 I CA -0.990 60.526 61.300 0.360 0.000 1.310 236 I CB 1.531 39.708 38.000 0.294 0.000 1.404 236 I HN 0.262 nan 8.210 nan 0.000 0.496 237 V N 6.751 126.832 119.914 0.278 0.000 2.376 237 V HA 0.261 4.381 4.120 -0.000 0.000 0.287 237 V C 0.158 176.315 176.094 0.105 0.000 1.015 237 V CA -0.947 61.476 62.300 0.204 0.000 0.834 237 V CB 1.336 33.340 31.823 0.300 0.000 1.001 237 V HN 0.654 nan 8.190 nan 0.000 0.428 238 K N 5.000 125.443 120.400 0.072 0.000 2.295 238 K HA 0.321 4.641 4.320 -0.000 0.000 0.270 238 K C -2.481 174.108 176.600 -0.018 0.000 1.011 238 K CA -1.528 54.779 56.287 0.034 0.000 0.953 238 K CB 0.777 33.300 32.500 0.040 0.000 0.956 238 K HN 0.346 nan 8.250 nan 0.000 0.477 239 P HA -0.132 nan 4.420 nan 0.000 0.263 239 P C 0.546 177.807 177.300 -0.065 0.000 1.175 239 P CA 1.080 64.121 63.100 -0.098 0.000 0.761 239 P CB 0.403 32.050 31.700 -0.089 0.000 0.794 240 G N 1.311 110.063 108.800 -0.080 0.000 2.225 240 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 240 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 240 G C 0.404 175.277 174.900 -0.044 0.000 0.988 240 G CA 0.133 45.199 45.100 -0.056 0.000 0.625 240 G HN 0.559 nan 8.290 nan 0.000 0.527 241 D N -0.652 119.726 120.400 -0.038 0.000 2.469 241 D HA 0.685 5.325 4.640 -0.000 0.000 0.278 241 D C 0.116 176.398 176.300 -0.030 0.000 1.231 241 D CA 0.484 54.472 54.000 -0.021 0.000 1.075 241 D CB 1.681 42.484 40.800 0.005 0.000 1.121 241 D HN 0.694 nan 8.370 nan 0.000 0.571 242 V N 1.015 120.916 119.914 -0.021 0.000 3.000 242 V HA 0.415 4.535 4.120 -0.000 0.000 0.300 242 V C -1.633 174.440 176.094 -0.036 0.000 1.251 242 V CA -0.768 61.510 62.300 -0.037 0.000 0.972 242 V CB 1.972 33.765 31.823 -0.051 0.000 1.065 242 V HN 0.394 nan 8.190 nan 0.000 0.431 243 L N 6.232 127.416 121.223 -0.066 0.000 2.322 243 L HA 0.887 5.227 4.340 -0.000 0.000 0.279 243 L C -0.967 175.844 176.870 -0.099 0.000 1.036 243 L CA 0.036 54.811 54.840 -0.108 0.000 0.807 243 L CB 1.839 43.728 42.059 -0.284 0.000 1.226 243 L HN 0.566 nan 8.230 nan 0.000 0.433 244 V N 6.216 126.076 119.914 -0.090 0.000 2.567 244 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 244 V C -0.462 175.576 176.094 -0.093 0.000 1.047 244 V CA -0.371 61.886 62.300 -0.072 0.000 0.880 244 V CB 1.758 33.543 31.823 -0.064 0.000 1.009 244 V HN 0.594 nan 8.190 nan 0.000 0.429 245 I N 5.201 125.738 120.570 -0.055 0.000 2.377 245 I HA 0.512 4.682 4.170 -0.000 0.000 0.293 245 I C -0.108 175.993 176.117 -0.026 0.000 0.987 245 I CA -0.193 61.053 61.300 -0.089 0.000 1.185 245 I CB 1.559 39.556 38.000 -0.005 0.000 1.341 245 I HN 0.562 nan 8.210 nan 0.000 0.455 246 N N 4.732 123.386 118.700 -0.076 0.000 2.352 246 N HA 0.492 5.232 4.740 -0.000 0.000 0.291 246 N C -1.716 173.770 175.510 -0.042 0.000 1.040 246 N CA -0.096 52.937 53.050 -0.028 0.000 0.864 246 N CB 2.167 40.631 38.487 -0.039 0.000 1.440 246 N HN 0.638 nan 8.380 nan 0.000 0.483 247 S N 2.439 118.153 115.700 0.024 0.000 2.535 247 S HA 0.308 4.778 4.470 -0.000 0.000 0.272 247 S C -0.971 173.705 174.600 0.127 0.000 1.149 247 S CA -0.730 57.484 58.200 0.024 0.000 0.888 247 S CB 0.642 63.836 63.200 -0.011 0.000 1.110 247 S HN 0.655 nan 8.310 nan 0.000 0.463 248 N N 2.208 120.959 118.700 0.086 0.000 2.389 248 N HA 0.418 5.158 4.740 -0.000 0.000 0.260 248 N C 0.262 175.754 175.510 -0.031 0.000 1.191 248 N CA 0.158 53.296 53.050 0.147 0.000 0.885 248 N CB 0.698 39.232 38.487 0.078 0.000 1.162 248 N HN 1.187 nan 8.380 nan 0.000 0.512 249 G N 0.589 109.289 108.800 -0.168 0.000 2.307 249 G HA2 0.137 4.097 3.960 -0.000 0.000 0.348 249 G HA3 0.137 4.097 3.960 -0.000 0.000 0.348 249 G C -0.675 173.872 174.900 -0.587 0.000 1.603 249 G CA -0.643 44.049 45.100 -0.680 0.000 0.961 249 G HN 0.095 nan 8.290 nan 0.000 0.686 250 N N -2.630 115.394 118.700 -1.126 0.000 2.901 250 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 250 N C 0.123 175.392 175.510 -0.401 0.000 1.044 250 N CA 1.194 53.674 53.050 -0.950 0.000 0.847 250 N CB -1.213 36.943 38.487 -0.552 0.000 1.127 250 N HN 1.259 nan 8.380 nan 0.000 0.562 251 L N 0.667 121.744 121.223 -0.243 0.000 2.371 251 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 251 L C -0.157 176.676 176.870 -0.062 0.000 1.124 251 L CA -0.217 54.559 54.840 -0.108 0.000 0.816 251 L CB 0.503 42.495 42.059 -0.112 0.000 1.129 251 L HN 0.065 nan 8.230 nan 0.000 0.448 252 I N 5.878 126.433 120.570 -0.026 0.000 2.557 252 I HA 0.346 4.516 4.170 -0.000 0.000 0.277 252 I C 0.505 176.618 176.117 -0.007 0.000 1.106 252 I CA -0.532 60.760 61.300 -0.013 0.000 1.180 252 I CB 0.095 38.101 38.000 0.009 0.000 1.392 252 I HN 0.775 nan 8.210 nan 0.000 0.506 253 A N 9.041 131.738 122.820 -0.205 0.000 2.520 253 A HA 0.414 4.734 4.320 -0.000 0.000 0.235 253 A C -2.075 175.436 177.584 -0.121 0.000 1.065 253 A CA -0.356 51.458 52.037 -0.371 0.000 0.764 253 A CB -0.520 17.812 19.000 -1.113 0.000 1.002 253 A HN 0.395 nan 8.150 nan 0.000 0.502 254 P HA 0.313 nan 4.420 nan 0.000 0.276 254 P C -0.179 177.214 177.300 0.154 0.000 1.261 254 P CA -0.262 62.935 63.100 0.162 0.000 0.800 254 P CB 0.959 32.833 31.700 0.290 0.000 1.066 255 R N -0.694 120.086 120.500 0.467 0.000 2.453 255 R HA 0.399 4.739 4.340 -0.000 0.000 0.233 255 R C 0.985 177.666 176.300 0.636 0.000 0.895 255 R CA 0.248 56.701 56.100 0.588 0.000 1.028 255 R CB 0.874 31.521 30.300 0.579 0.000 1.255 255 R HN 0.703 nan 8.270 nan 0.000 0.571 256 G N -0.000 109.111 108.800 0.519 0.000 2.393 256 G HA2 0.207 4.167 3.960 -0.000 0.000 0.264 256 G HA3 0.207 4.167 3.960 -0.000 0.000 0.264 256 G C -1.986 172.856 174.900 -0.097 0.000 1.221 256 G CA -0.659 44.434 45.100 -0.011 0.000 0.912 256 G HN 0.123 nan 8.290 nan 0.000 0.483 257 Y N -1.356 118.564 120.300 -0.634 0.000 2.553 257 Y HA 0.836 5.386 4.550 -0.000 0.000 0.347 257 Y C -1.327 174.359 175.900 -0.356 0.000 1.019 257 Y CA -1.984 55.832 58.100 -0.474 0.000 1.032 257 Y CB 1.363 39.424 38.460 -0.665 0.000 1.284 257 Y HN 0.389 nan 8.280 nan 0.000 0.466 258 F N 1.967 121.894 119.950 -0.038 0.000 2.379 258 F HA 0.496 5.023 4.527 -0.000 0.000 0.332 258 F C 0.382 176.234 175.800 0.087 0.000 1.096 258 F CA -0.698 57.302 58.000 0.001 0.000 1.105 258 F CB 1.411 40.467 39.000 0.093 0.000 1.189 258 F HN 0.388 nan 8.300 nan 0.000 0.515 259 K N 2.747 123.235 120.400 0.146 0.000 2.185 259 K HA 0.457 4.776 4.320 -0.000 0.000 0.271 259 K C -0.568 176.068 176.600 0.061 0.000 1.013 259 K CA -0.321 56.018 56.287 0.087 0.000 0.943 259 K CB 0.932 33.293 32.500 -0.231 0.000 0.998 259 K HN 0.581 nan 8.250 nan 0.000 0.468 260 M N 2.551 122.189 119.600 0.065 0.000 2.336 260 M HA 0.362 4.842 4.480 -0.000 0.000 0.342 260 M C -0.384 175.899 176.300 -0.028 0.000 1.128 260 M CA -0.386 54.929 55.300 0.025 0.000 1.016 260 M CB 1.742 34.384 32.600 0.069 0.000 1.665 260 M HN 0.409 nan 8.290 nan 0.000 0.445 261 R N 0.381 120.842 120.500 -0.065 0.000 2.854 261 R HA 0.690 5.030 4.340 -0.000 0.000 0.271 261 R C -0.938 175.324 176.300 -0.063 0.000 0.994 261 R CA -0.912 55.143 56.100 -0.075 0.000 0.945 261 R CB 2.186 32.414 30.300 -0.120 0.000 1.194 261 R HN 0.652 nan 8.270 nan 0.000 0.476 262 T N -1.082 113.444 114.554 -0.047 0.000 2.809 262 T HA 0.757 5.107 4.350 -0.000 0.000 0.284 262 T C 0.028 174.705 174.700 -0.039 0.000 0.992 262 T CA -0.715 61.365 62.100 -0.034 0.000 0.957 262 T CB 1.865 70.725 68.868 -0.013 0.000 0.942 262 T HN 0.751 nan 8.240 nan 0.000 0.439 263 G N 2.090 110.866 108.800 -0.041 0.000 2.896 263 G HA2 0.500 4.460 3.960 -0.000 0.000 0.247 263 G HA3 0.500 4.460 3.960 -0.000 0.000 0.247 263 G C -0.493 174.401 174.900 -0.010 0.000 1.187 263 G CA -0.908 44.172 45.100 -0.032 0.000 0.837 263 G HN 0.756 nan 8.290 nan 0.000 0.559 264 K N 0.042 120.448 120.400 0.011 0.000 2.493 264 K HA 0.458 4.778 4.320 -0.000 0.000 0.207 264 K C 0.131 176.814 176.600 0.139 0.000 1.033 264 K CA -0.130 56.183 56.287 0.043 0.000 1.161 264 K CB 0.499 33.018 32.500 0.030 0.000 0.873 264 K HN 0.154 nan 8.250 nan 0.000 0.491 265 S N 0.437 116.189 115.700 0.087 0.000 2.652 265 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 265 S C -0.285 174.430 174.600 0.192 0.000 1.243 265 S CA -0.672 57.606 58.200 0.129 0.000 0.999 265 S CB 1.472 64.623 63.200 -0.081 0.000 0.973 265 S HN 0.424 nan 8.310 nan 0.000 0.544 266 S N -0.361 115.480 115.700 0.236 0.000 2.660 266 S HA 0.567 5.037 4.470 -0.000 0.000 0.264 266 S C -1.982 172.697 174.600 0.131 0.000 1.131 266 S CA -0.783 57.524 58.200 0.178 0.000 0.846 266 S CB 0.312 63.620 63.200 0.181 0.000 1.151 266 S HN 0.716 nan 8.310 nan 0.000 0.486 267 I N 1.852 122.444 120.570 0.037 0.000 2.785 267 I HA 0.778 4.948 4.170 -0.000 0.000 0.302 267 I C -1.224 174.869 176.117 -0.040 0.000 1.069 267 I CA -1.112 60.174 61.300 -0.024 0.000 1.045 267 I CB 1.894 39.838 38.000 -0.094 0.000 1.236 267 I HN 0.902 nan 8.210 nan 0.000 0.429 268 M N 6.202 125.773 119.600 -0.048 0.000 2.324 268 M HA 0.499 4.979 4.480 -0.000 0.000 0.288 268 M C -1.587 174.691 176.300 -0.037 0.000 1.097 268 M CA -0.516 54.756 55.300 -0.047 0.000 0.928 268 M CB 1.976 34.533 32.600 -0.072 0.000 1.648 268 M HN 0.488 nan 8.290 nan 0.000 0.460 269 R N 2.898 123.381 120.500 -0.028 0.000 2.210 269 R HA 0.510 4.850 4.340 -0.000 0.000 0.338 269 R C -1.000 175.285 176.300 -0.026 0.000 1.062 269 R CA -0.216 55.869 56.100 -0.024 0.000 0.902 269 R CB 1.184 31.472 30.300 -0.020 0.000 1.050 269 R HN 0.663 nan 8.270 nan 0.000 0.461 270 S N 1.395 117.077 115.700 -0.031 0.000 2.533 270 S HA 0.202 4.672 4.470 -0.000 0.000 0.271 270 S C -1.081 173.502 174.600 -0.027 0.000 1.143 270 S CA -0.838 57.346 58.200 -0.028 0.000 0.891 270 S CB 1.430 64.610 63.200 -0.033 0.000 1.105 270 S HN 0.526 nan 8.310 nan 0.000 0.468 271 D N 2.069 122.459 120.400 -0.016 0.000 2.463 271 D HA 0.418 5.058 4.640 -0.000 0.000 0.224 271 D C 0.301 176.595 176.300 -0.010 0.000 1.174 271 D CA 0.065 54.059 54.000 -0.011 0.000 0.829 271 D CB 0.882 41.680 40.800 -0.002 0.000 0.993 271 D HN 0.617 nan 8.370 nan 0.000 0.497 272 A N 1.349 124.161 122.820 -0.014 0.000 2.354 272 A HA 0.551 4.871 4.320 -0.000 0.000 0.269 272 A C -2.338 175.238 177.584 -0.013 0.000 1.109 272 A CA -1.159 50.873 52.037 -0.009 0.000 0.800 272 A CB 0.336 19.333 19.000 -0.005 0.000 1.045 272 A HN -0.082 nan 8.150 nan 0.000 0.489 273 P HA 0.315 nan 4.420 nan 0.000 0.276 273 P C -0.557 176.737 177.300 -0.009 0.000 1.235 273 P CA 0.046 63.141 63.100 -0.008 0.000 0.772 273 P CB 0.477 32.176 31.700 -0.002 0.000 0.871 274 I N 2.429 122.989 120.570 -0.016 0.000 2.662 274 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 274 I C 0.832 176.945 176.117 -0.005 0.000 1.046 274 I CA 0.473 61.765 61.300 -0.013 0.000 1.361 274 I CB 0.592 38.577 38.000 -0.025 0.000 1.429 274 I HN 0.338 nan 8.210 nan 0.000 0.558 275 D N 1.808 122.209 120.400 0.001 0.000 2.626 275 D HA 0.279 4.919 4.640 -0.000 0.000 0.278 275 D C -1.353 174.950 176.300 0.005 0.000 1.211 275 D CA -0.375 53.627 54.000 0.003 0.000 0.903 275 D CB 2.562 43.365 40.800 0.006 0.000 1.408 275 D HN 0.290 nan 8.370 nan 0.000 0.454 276 T N 1.015 115.572 114.554 0.004 0.000 2.762 276 T HA 0.537 4.887 4.350 -0.000 0.000 0.303 276 T C -0.044 174.659 174.700 0.005 0.000 0.977 276 T CA -0.236 61.866 62.100 0.004 0.000 0.961 276 T CB -0.678 68.192 68.868 0.003 0.000 0.944 276 T HN 0.502 nan 8.240 nan 0.000 0.481 277 c N 2.249 120.852 118.600 0.005 0.000 3.253 277 c HA 0.693 5.263 4.570 -0.000 0.000 0.362 277 c C -1.442 172.650 174.090 0.003 0.000 1.487 277 c CA -1.340 54.992 56.329 0.005 0.000 1.179 277 c CB 0.368 42.883 42.510 0.009 0.000 1.660 277 c HN 0.694 nan 8.230 nan 0.000 0.438 278 I N 1.745 122.316 120.570 0.001 0.000 2.509 278 I HA 0.664 4.834 4.170 -0.000 0.000 0.293 278 I C -0.221 175.899 176.117 0.005 0.000 1.020 278 I CA 0.067 61.363 61.300 -0.007 0.000 1.088 278 I CB 1.817 39.808 38.000 -0.016 0.000 1.267 278 I HN 0.874 nan 8.210 nan 0.000 0.430 279 S N 4.449 120.155 115.700 0.009 0.000 2.584 279 S HA 0.193 4.663 4.470 -0.000 0.000 0.282 279 S C 0.372 175.014 174.600 0.070 0.000 1.138 279 S CA -0.606 57.617 58.200 0.038 0.000 0.987 279 S CB 1.069 64.303 63.200 0.057 0.000 1.137 279 S HN 0.664 nan 8.310 nan 0.000 0.457 280 E N 1.365 121.608 120.200 0.073 0.000 2.047 280 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 280 E C 0.997 177.779 176.600 0.303 0.000 0.987 280 E CA 0.811 57.315 56.400 0.174 0.000 0.799 280 E CB -0.108 29.659 29.700 0.113 0.000 0.752 280 E HN 0.581 nan 8.360 nan 0.000 0.449 281 c N 2.040 120.740 118.600 0.166 0.000 2.482 281 c HA 0.404 4.974 4.570 -0.000 0.000 0.378 281 c C 0.239 174.417 174.090 0.146 0.000 1.284 281 c CA -0.486 55.928 56.329 0.141 0.000 1.826 281 c CB -1.375 41.188 42.510 0.089 0.000 2.473 281 c HN 0.147 nan 8.230 nan 0.000 0.562 282 I N 5.992 126.660 120.570 0.164 0.000 2.474 282 I HA 0.489 4.659 4.170 -0.000 0.000 0.294 282 I C 0.399 176.578 176.117 0.102 0.000 1.005 282 I CA 0.142 61.521 61.300 0.132 0.000 1.113 282 I CB 2.349 40.435 38.000 0.144 0.000 1.289 282 I HN 0.773 nan 8.210 nan 0.000 0.436 283 T N 1.631 116.228 114.554 0.070 0.000 2.906 283 T HA 0.442 4.792 4.350 -0.000 0.000 0.295 283 T C -2.419 172.299 174.700 0.030 0.000 1.075 283 T CA -2.096 60.036 62.100 0.053 0.000 1.005 283 T CB 2.110 71.012 68.868 0.057 0.000 1.136 283 T HN 0.157 nan 8.240 nan 0.000 0.498 284 P HA -0.059 nan 4.420 nan 0.000 0.219 284 P C 0.747 178.051 177.300 0.006 0.000 1.144 284 P CA 1.004 64.104 63.100 0.001 0.000 0.806 284 P CB -0.116 31.579 31.700 -0.008 0.000 0.771 285 N N -1.325 117.386 118.700 0.017 0.000 2.461 285 N HA 0.221 4.961 4.740 -0.000 0.000 0.188 285 N C 0.775 176.298 175.510 0.023 0.000 1.134 285 N CA 0.892 53.955 53.050 0.021 0.000 0.878 285 N CB 0.063 38.569 38.487 0.032 0.000 0.972 285 N HN 0.095 nan 8.380 nan 0.000 0.456 286 G N -1.426 107.388 108.800 0.024 0.000 2.423 286 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.684 286 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.684 286 G C -0.724 174.200 174.900 0.040 0.000 1.309 286 G CA -0.893 44.223 45.100 0.026 0.000 0.950 286 G HN 0.041 nan 8.290 nan 0.000 0.587 287 S N -0.780 114.947 115.700 0.045 0.000 2.584 287 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 287 S C 0.638 175.270 174.600 0.053 0.000 1.346 287 S CA 0.716 58.952 58.200 0.059 0.000 1.018 287 S CB 0.421 63.657 63.200 0.060 0.000 0.899 287 S HN 1.471 nan 8.310 nan 0.000 0.542 288 I N -1.080 119.525 120.570 0.060 0.000 2.827 288 I HA 0.575 4.745 4.170 -0.000 0.000 0.298 288 I C -2.985 173.162 176.117 0.049 0.000 1.235 288 I CA -2.924 58.407 61.300 0.053 0.000 1.021 288 I CB 2.532 40.568 38.000 0.060 0.000 1.259 288 I HN 0.310 nan 8.210 nan 0.000 0.427 289 P HA 0.122 nan 4.420 nan 0.000 0.276 289 P C -0.591 176.725 177.300 0.025 0.000 1.243 289 P CA -0.122 62.996 63.100 0.029 0.000 0.768 289 P CB 0.559 32.271 31.700 0.021 0.000 0.856 290 N N 2.488 121.201 118.700 0.022 0.000 2.484 290 N HA -0.064 4.676 4.740 -0.000 0.000 0.245 290 N C 0.492 175.996 175.510 -0.010 0.000 1.184 290 N CA -0.193 52.863 53.050 0.011 0.000 0.884 290 N CB -0.686 37.811 38.487 0.017 0.000 1.182 290 N HN 0.409 nan 8.380 nan 0.000 0.493 291 D N -0.133 120.260 120.400 -0.012 0.000 2.149 291 D HA -0.086 4.554 4.640 -0.000 0.000 0.206 291 D C -0.055 176.217 176.300 -0.047 0.000 0.967 291 D CA 0.494 54.480 54.000 -0.024 0.000 0.848 291 D CB 0.086 40.877 40.800 -0.015 0.000 0.998 291 D HN 0.167 nan 8.370 nan 0.000 0.474 292 K N 1.488 121.860 120.400 -0.047 0.000 2.168 292 K HA 0.138 4.458 4.320 -0.000 0.000 0.258 292 K C -1.464 175.043 176.600 -0.155 0.000 1.010 292 K CA -1.324 54.915 56.287 -0.080 0.000 0.929 292 K CB 1.219 33.697 32.500 -0.036 0.000 0.998 292 K HN -0.015 nan 8.250 nan 0.000 0.479 293 P HA -0.123 nan 4.420 nan 0.000 0.219 293 P C -0.334 176.590 177.300 -0.628 0.000 1.150 293 P CA 1.370 64.104 63.100 -0.609 0.000 0.814 293 P CB 0.267 31.351 31.700 -1.028 0.000 0.787 294 F N -0.266 119.679 119.950 -0.009 0.000 2.618 294 F HA 0.527 5.054 4.527 -0.000 0.000 0.332 294 F C 0.301 176.090 175.800 -0.018 0.000 1.061 294 F CA -1.182 56.806 58.000 -0.020 0.000 0.974 294 F CB 1.402 40.374 39.000 -0.046 0.000 1.310 294 F HN -0.254 nan 8.300 nan 0.000 0.491 295 Q N -0.206 119.698 119.800 0.173 0.000 2.379 295 Q HA 0.320 4.660 4.340 -0.000 0.000 0.278 295 Q C -1.427 174.584 176.000 0.019 0.000 1.068 295 Q CA -0.865 54.998 55.803 0.101 0.000 0.816 295 Q CB 1.920 30.735 28.738 0.127 0.000 1.387 295 Q HN 0.659 nan 8.270 nan 0.000 0.413 296 N N 1.322 120.034 118.700 0.019 0.000 2.291 296 N HA 0.121 4.861 4.740 -0.000 0.000 0.244 296 N C -0.312 175.298 175.510 0.166 0.000 1.216 296 N CA 0.125 53.151 53.050 -0.041 0.000 0.879 296 N CB 0.731 39.177 38.487 -0.069 0.000 1.167 296 N HN 0.459 nan 8.380 nan 0.000 0.515 297 V N 0.473 120.515 119.914 0.214 0.000 2.300 297 V HA 0.108 4.228 4.120 -0.000 0.000 0.241 297 V C 0.785 177.001 176.094 0.204 0.000 1.034 297 V CA 1.001 63.407 62.300 0.177 0.000 1.021 297 V CB -0.200 31.695 31.823 0.119 0.000 0.662 297 V HN 0.410 nan 8.190 nan 0.000 0.458 298 N N -0.664 118.165 118.700 0.214 0.000 2.504 298 N HA 0.157 4.896 4.740 -0.000 0.000 0.268 298 N C 0.176 175.533 175.510 -0.255 0.000 1.184 298 N CA -0.347 52.695 53.050 -0.013 0.000 0.875 298 N CB 2.030 40.510 38.487 -0.013 0.000 1.630 298 N HN 0.264 nan 8.380 nan 0.000 0.486 299 K N 0.982 120.989 120.400 -0.655 0.000 2.459 299 K HA 0.239 4.559 4.320 -0.000 0.000 0.193 299 K C 0.337 176.787 176.600 -0.251 0.000 1.030 299 K CA 0.468 56.314 56.287 -0.735 0.000 1.026 299 K CB 0.268 32.248 32.500 -0.868 0.000 0.809 299 K HN 0.384 nan 8.250 nan 0.000 0.504 300 I N 3.182 123.657 120.570 -0.157 0.000 2.312 300 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 300 I C -0.058 176.058 176.117 -0.003 0.000 1.031 300 I CA -0.286 60.978 61.300 -0.060 0.000 1.293 300 I CB 1.422 39.393 38.000 -0.048 0.000 1.403 300 I HN 0.227 nan 8.210 nan 0.000 0.484 301 T N 2.932 117.505 114.554 0.031 0.000 2.864 301 T HA 0.559 4.909 4.350 -0.000 0.000 0.299 301 T C -1.267 173.501 174.700 0.113 0.000 1.166 301 T CA -0.814 61.328 62.100 0.068 0.000 1.007 301 T CB 1.999 70.904 68.868 0.062 0.000 1.219 301 T HN 0.371 nan 8.240 nan 0.000 0.506 302 Y N 0.299 120.581 120.300 -0.030 0.000 2.396 302 Y HA 0.593 5.143 4.550 -0.000 0.000 0.332 302 Y C 0.243 176.076 175.900 -0.112 0.000 1.034 302 Y CA 0.828 58.882 58.100 -0.078 0.000 1.057 302 Y CB 1.258 39.655 38.460 -0.104 0.000 1.220 302 Y HN 1.560 nan 8.280 nan 0.000 0.440 303 G N 2.658 111.039 108.800 -0.698 0.000 2.472 303 G HA2 0.205 4.165 3.960 -0.000 0.000 0.205 303 G HA3 0.205 4.165 3.960 -0.000 0.000 0.205 303 G C -0.957 173.857 174.900 -0.144 0.000 1.270 303 G CA -0.465 44.374 45.100 -0.434 0.000 0.974 303 G HN 1.471 nan 8.290 nan 0.000 0.542 304 A N -0.438 122.375 122.820 -0.010 0.000 2.666 304 A HA 0.558 4.878 4.320 -0.000 0.000 0.301 304 A C 0.588 178.182 177.584 0.016 0.000 1.470 304 A CA 0.870 52.906 52.037 -0.000 0.000 1.159 304 A CB -1.063 17.950 19.000 0.022 0.000 1.116 304 A HN 1.612 nan 8.150 nan 0.000 0.548 305 c N 2.667 121.272 118.600 0.008 0.000 2.562 305 c HA 0.709 5.279 4.570 -0.000 0.000 0.332 305 c C -2.145 171.964 174.090 0.032 0.000 1.201 305 c CA -0.932 55.416 56.329 0.032 0.000 1.803 305 c CB 1.452 43.991 42.510 0.049 0.000 2.328 305 c HN 0.705 nan 8.230 nan 0.000 0.500 306 P HA 0.218 nan 4.420 nan 0.000 0.276 306 P C -0.839 176.527 177.300 0.111 0.000 1.244 306 P CA -0.364 62.758 63.100 0.037 0.000 0.801 306 P CB 0.423 32.145 31.700 0.036 0.000 1.006 307 K N 1.410 121.908 120.400 0.163 0.000 2.368 307 K HA 0.079 4.399 4.320 -0.000 0.000 0.282 307 K C -0.226 176.528 176.600 0.257 0.000 1.035 307 K CA -0.037 56.395 56.287 0.242 0.000 0.973 307 K CB 0.037 32.745 32.500 0.347 0.000 0.957 307 K HN 0.506 nan 8.250 nan 0.000 0.474 308 Y N 2.935 123.299 120.300 0.107 0.000 2.377 308 Y HA 0.214 4.764 4.550 -0.000 0.000 0.330 308 Y C -0.130 175.793 175.900 0.038 0.000 1.108 308 Y CA -0.363 57.780 58.100 0.072 0.000 1.308 308 Y CB 0.626 39.113 38.460 0.044 0.000 1.216 308 Y HN 0.318 nan 8.280 nan 0.000 0.518 309 V N 3.190 122.661 119.914 -0.737 0.000 3.114 309 V HA 0.466 4.586 4.120 -0.000 0.000 0.308 309 V C 0.220 175.882 176.094 -0.720 0.000 1.168 309 V CA -1.296 60.668 62.300 -0.560 0.000 1.015 309 V CB 2.221 33.794 31.823 -0.417 0.000 1.050 309 V HN 0.804 nan 8.190 nan 0.000 0.433 310 K N 0.071 120.239 120.400 -0.386 0.000 2.211 310 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 310 K C 0.567 177.053 176.600 -0.190 0.000 1.050 310 K CA 1.017 57.163 56.287 -0.234 0.000 0.945 310 K CB -0.079 32.362 32.500 -0.098 0.000 0.732 310 K HN 0.757 nan 8.250 nan 0.000 0.451 311 Q N 0.611 120.293 119.800 -0.196 0.000 2.454 311 Q HA -0.028 4.312 4.340 -0.000 0.000 0.247 311 Q C 0.724 176.658 176.000 -0.111 0.000 1.028 311 Q CA 0.508 56.231 55.803 -0.133 0.000 0.910 311 Q CB 0.468 29.124 28.738 -0.136 0.000 1.276 311 Q HN 0.388 nan 8.270 nan 0.000 0.489 312 N N -1.508 117.154 118.700 -0.062 0.000 2.332 312 N HA 0.057 4.797 4.740 -0.000 0.000 0.190 312 N C -0.248 175.252 175.510 -0.016 0.000 1.117 312 N CA -0.031 52.998 53.050 -0.035 0.000 0.883 312 N CB 0.889 39.364 38.487 -0.019 0.000 1.089 312 N HN 0.392 nan 8.380 nan 0.000 0.480 313 T N 0.136 114.679 114.554 -0.017 0.000 2.956 313 T HA 0.540 4.890 4.350 -0.000 0.000 0.312 313 T C -2.134 172.566 174.700 -0.000 0.000 1.151 313 T CA -0.715 61.385 62.100 -0.000 0.000 1.024 313 T CB 1.281 70.149 68.868 0.000 0.000 1.140 313 T HN 0.114 nan 8.240 nan 0.000 0.473 314 L N 4.967 126.204 121.223 0.022 0.000 2.595 314 L HA 0.415 4.755 4.340 -0.000 0.000 0.259 314 L C -0.586 176.312 176.870 0.047 0.000 1.033 314 L CA -0.962 53.898 54.840 0.033 0.000 0.901 314 L CB 1.618 43.711 42.059 0.057 0.000 1.151 314 L HN 0.456 nan 8.230 nan 0.000 0.453 315 K N 3.096 123.514 120.400 0.029 0.000 2.297 315 K HA 0.410 4.730 4.320 -0.000 0.000 0.286 315 K C -0.531 176.087 176.600 0.030 0.000 1.053 315 K CA -0.623 55.680 56.287 0.027 0.000 0.940 315 K CB 2.349 34.858 32.500 0.016 0.000 1.019 315 K HN 0.283 nan 8.250 nan 0.000 0.475 316 L N 2.502 123.744 121.223 0.031 0.000 2.257 316 L HA 0.306 4.646 4.340 -0.000 0.000 0.290 316 L C -0.218 176.664 176.870 0.021 0.000 1.044 316 L CA -0.173 54.685 54.840 0.030 0.000 0.810 316 L CB 1.023 43.100 42.059 0.030 0.000 1.193 316 L HN 0.756 nan 8.230 nan 0.000 0.425 317 A N 3.100 125.930 122.820 0.018 0.000 2.520 317 A HA 0.401 4.721 4.320 -0.000 0.000 0.245 317 A C 0.861 178.455 177.584 0.017 0.000 1.072 317 A CA 0.549 52.595 52.037 0.015 0.000 0.761 317 A CB -0.213 18.794 19.000 0.012 0.000 1.004 317 A HN 0.897 nan 8.150 nan 0.000 0.499 318 T N -0.285 114.281 114.554 0.019 0.000 3.288 318 T HA 0.565 4.915 4.350 -0.000 0.000 0.293 318 T C 0.344 175.065 174.700 0.035 0.000 1.008 318 T CA 0.257 62.370 62.100 0.023 0.000 0.929 318 T CB -0.137 68.743 68.868 0.020 0.000 1.152 318 T HN 1.609 nan 8.240 nan 0.000 0.517 319 G N 1.648 110.471 108.800 0.038 0.000 2.623 319 G HA2 0.561 4.520 3.960 -0.000 0.000 0.290 319 G HA3 0.561 4.520 3.960 -0.000 0.000 0.290 319 G C -0.516 174.415 174.900 0.052 0.000 1.437 319 G CA -1.196 43.944 45.100 0.067 0.000 0.798 319 G HN 0.525 nan 8.290 nan 0.000 0.488 320 M N -0.128 119.519 119.600 0.078 0.000 2.113 320 M HA 0.536 5.016 4.480 -0.000 0.000 0.288 320 M C 0.558 176.868 176.300 0.015 0.000 1.225 320 M CA -0.179 55.139 55.300 0.030 0.000 1.148 320 M CB 0.589 33.204 32.600 0.025 0.000 1.388 320 M HN 0.430 nan 8.290 nan 0.000 0.469 321 R N 1.121 121.607 120.500 -0.024 0.000 2.756 321 R HA 0.035 4.375 4.340 -0.000 0.000 0.264 321 R C -0.641 175.666 176.300 0.011 0.000 1.026 321 R CA 0.239 56.330 56.100 -0.015 0.000 1.121 321 R CB 0.175 30.457 30.300 -0.031 0.000 0.999 321 R HN 0.694 nan 8.270 nan 0.000 0.449 322 N N 1.446 120.157 118.700 0.018 0.000 2.511 322 N HA 0.186 4.925 4.740 -0.000 0.000 0.249 322 N C -1.761 173.778 175.510 0.048 0.000 0.971 322 N CA -0.335 52.730 53.050 0.026 0.000 0.938 322 N CB 1.406 39.886 38.487 -0.012 0.000 1.131 322 N HN 0.164 nan 8.380 nan 0.000 0.505 323 V N 5.681 125.659 119.914 0.107 0.000 2.284 323 V HA 0.415 4.535 4.120 -0.000 0.000 0.274 323 V C -1.779 174.348 176.094 0.055 0.000 1.023 323 V CA -1.331 61.025 62.300 0.094 0.000 0.808 323 V CB 0.648 32.565 31.823 0.158 0.000 1.035 323 V HN 0.638 nan 8.190 nan 0.000 0.445 324 P HA 0.127 nan 4.420 nan 0.000 0.275 324 P C 0.453 177.750 177.300 -0.004 0.000 1.270 324 P CA -0.439 62.661 63.100 -0.001 0.000 0.791 324 P CB 0.746 32.443 31.700 -0.004 0.000 1.089 325 E N 0.212 120.405 120.200 -0.013 0.000 2.330 325 E HA -0.079 4.271 4.350 -0.000 0.000 0.210 325 E C 1.042 177.639 176.600 -0.006 0.000 1.256 325 E CA 0.002 56.394 56.400 -0.013 0.000 1.346 325 E CB -0.280 29.410 29.700 -0.017 0.000 1.308 325 E HN 0.193 nan 8.360 nan 0.000 0.441 326 K N 0.603 121.003 120.400 -0.001 0.000 2.209 326 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 326 K C 0.754 177.354 176.600 0.002 0.000 1.048 326 K CA 1.125 57.412 56.287 0.000 0.000 0.940 326 K CB 0.250 32.752 32.500 0.003 0.000 0.729 326 K HN 0.243 nan 8.250 nan 0.000 0.451 327 Q N 0.000 119.802 119.800 0.003 0.000 2.315 327 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 327 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 327 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 327 Q HN 0.000 nan 8.270 nan 0.000 0.481