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 1w05_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.608 174.600 0.014 0.000 1.055 3 S CA 0.000 58.206 58.200 0.009 0.000 1.107 3 S CB 0.000 63.205 63.200 0.009 0.000 0.593 4 V N 2.492 122.415 119.914 0.015 0.000 2.583 4 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 4 V C 1.036 177.141 176.094 0.018 0.000 1.051 4 V CA -0.259 62.055 62.300 0.023 0.000 1.010 4 V CB 1.571 33.411 31.823 0.027 0.000 0.988 4 V HN 0.705 nan 8.190 nan 0.000 0.478 5 S N 3.235 118.947 115.700 0.021 0.000 2.585 5 S HA 0.279 4.749 4.470 -0.000 0.000 0.273 5 S C 0.139 174.746 174.600 0.012 0.000 1.339 5 S CA -0.631 57.577 58.200 0.014 0.000 1.028 5 S CB 0.478 63.685 63.200 0.012 0.000 0.906 5 S HN 0.585 nan 8.310 nan 0.000 0.528 6 K N 1.788 122.193 120.400 0.008 0.000 2.326 6 K HA 0.464 4.784 4.320 -0.000 0.000 0.275 6 K C 0.081 176.686 176.600 0.008 0.000 1.018 6 K CA -0.239 56.052 56.287 0.007 0.000 0.962 6 K CB 0.239 32.745 32.500 0.009 0.000 0.953 6 K HN 0.644 nan 8.250 nan 0.000 0.475 7 A N 2.836 125.658 122.820 0.004 0.000 2.310 7 A HA 0.339 4.659 4.320 -0.000 0.000 0.299 7 A C -0.426 177.173 177.584 0.024 0.000 1.147 7 A CA -0.709 51.331 52.037 0.005 0.000 0.818 7 A CB 0.173 19.158 19.000 -0.025 0.000 1.096 7 A HN 0.644 nan 8.150 nan 0.000 0.495 8 N N 0.933 119.653 118.700 0.033 0.000 2.416 8 N HA 0.301 5.041 4.740 -0.000 0.000 0.271 8 N C -0.899 174.658 175.510 0.077 0.000 1.245 8 N CA 0.315 53.395 53.050 0.049 0.000 0.940 8 N CB 0.677 39.187 38.487 0.038 0.000 1.175 8 N HN 0.278 nan 8.380 nan 0.000 0.483 9 V N 5.095 125.071 119.914 0.103 0.000 2.383 9 V HA 0.270 4.390 4.120 -0.000 0.000 0.264 9 V C -2.030 174.193 176.094 0.216 0.000 1.001 9 V CA -1.438 60.952 62.300 0.151 0.000 0.828 9 V CB 1.118 33.011 31.823 0.116 0.000 1.069 9 V HN 0.487 nan 8.190 nan 0.000 0.451 10 P HA 0.268 nan 4.420 nan 0.000 0.272 10 P C -0.596 176.857 177.300 0.254 0.000 1.223 10 P CA -0.298 62.902 63.100 0.166 0.000 0.784 10 P CB 0.980 32.730 31.700 0.084 0.000 0.923 11 K N 2.379 122.903 120.400 0.207 0.000 2.253 11 K HA 0.483 4.803 4.320 -0.000 0.000 0.277 11 K C -0.155 176.551 176.600 0.177 0.000 1.053 11 K CA -0.390 56.039 56.287 0.236 0.000 0.892 11 K CB 0.623 33.219 32.500 0.159 0.000 1.102 11 K HN 0.435 nan 8.250 nan 0.000 0.469 12 I N 2.034 122.736 120.570 0.220 0.000 2.406 12 I HA 0.055 4.225 4.170 -0.000 0.000 0.290 12 I C -0.213 175.998 176.117 0.157 0.000 0.999 12 I CA -0.877 60.494 61.300 0.117 0.000 1.124 12 I CB 1.726 39.720 38.000 -0.010 0.000 1.289 12 I HN 0.515 nan 8.210 nan 0.000 0.441 13 D N 6.100 126.565 120.400 0.107 0.000 2.344 13 D HA 0.070 4.710 4.640 -0.000 0.000 0.253 13 D C 0.848 177.212 176.300 0.107 0.000 1.255 13 D CA -0.149 53.925 54.000 0.123 0.000 0.894 13 D CB 1.370 42.224 40.800 0.089 0.000 1.067 13 D HN 0.367 nan 8.370 nan 0.000 0.492 14 V N 1.746 121.752 119.914 0.153 0.000 3.649 14 V HA -0.011 4.109 4.120 -0.000 0.000 0.275 14 V C 1.861 178.026 176.094 0.119 0.000 1.281 14 V CA 0.750 63.110 62.300 0.100 0.000 1.143 14 V CB -0.730 31.159 31.823 0.110 0.000 0.892 14 V HN 0.474 nan 8.190 nan 0.000 0.441 15 S N 1.635 117.466 115.700 0.218 0.000 2.387 15 S HA -0.113 4.357 4.470 -0.000 0.000 0.230 15 S C -0.064 174.687 174.600 0.252 0.000 1.035 15 S CA 1.754 60.154 58.200 0.333 0.000 1.014 15 S CB -2.134 61.198 63.200 0.220 0.000 0.836 15 S HN 0.587 nan 8.310 nan 0.000 0.466 16 P HA 0.047 nan 4.420 nan 0.000 0.225 16 P C 1.073 178.398 177.300 0.042 0.000 1.148 16 P CA 0.719 63.868 63.100 0.080 0.000 0.779 16 P CB -0.230 31.494 31.700 0.041 0.000 0.780 17 L N -3.147 118.049 121.223 -0.044 0.000 2.465 17 L HA -0.017 4.322 4.340 -0.000 0.000 0.224 17 L C 1.590 178.349 176.870 -0.186 0.000 1.145 17 L CA 0.809 55.559 54.840 -0.150 0.000 0.834 17 L CB -0.684 41.225 42.059 -0.250 0.000 0.944 17 L HN -0.023 nan 8.230 nan 0.000 0.451 18 F N -0.132 119.849 119.950 0.052 0.000 2.664 18 F HA 0.148 4.676 4.527 0.001 0.000 0.296 18 F C 1.797 177.623 175.800 0.043 0.000 1.125 18 F CA -0.001 58.029 58.000 0.051 0.000 1.444 18 F CB -0.096 38.934 39.000 0.051 0.000 1.114 18 F HN 0.004 nan 8.300 nan 0.000 0.576 19 G N -0.918 107.999 108.800 0.195 0.000 2.702 19 G HA2 0.211 4.170 3.960 -0.000 0.000 0.254 19 G HA3 0.211 4.170 3.960 -0.000 0.000 0.254 19 G C -0.456 174.492 174.900 0.080 0.000 1.380 19 G CA -0.325 44.850 45.100 0.125 0.000 1.042 19 G HN -0.044 nan 8.290 nan 0.000 0.557 20 D N -0.452 119.984 120.400 0.060 0.000 2.571 20 D HA 0.131 4.771 4.640 -0.000 0.000 0.239 20 D C -0.630 175.690 176.300 0.032 0.000 1.267 20 D CA -0.123 53.903 54.000 0.043 0.000 0.823 20 D CB 0.858 41.681 40.800 0.039 0.000 1.056 20 D HN 0.237 nan 8.370 nan 0.000 0.494 21 D N 1.381 121.801 120.400 0.033 0.000 2.428 21 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 21 D C 1.432 177.743 176.300 0.017 0.000 1.123 21 D CA -0.192 53.823 54.000 0.024 0.000 0.869 21 D CB 0.978 41.793 40.800 0.025 0.000 1.032 21 D HN -0.254 nan 8.370 nan 0.000 0.506 22 Q N 2.834 122.641 119.800 0.013 0.000 2.077 22 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 22 Q C 1.778 177.778 176.000 0.001 0.000 0.989 22 Q CA 1.807 57.614 55.803 0.006 0.000 0.853 22 Q CB -0.642 28.098 28.738 0.004 0.000 0.907 22 Q HN 0.645 nan 8.270 nan 0.000 0.418 23 A N 0.752 123.573 122.820 0.002 0.000 1.930 23 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 23 A C 2.304 179.887 177.584 -0.003 0.000 1.175 23 A CA 1.674 53.710 52.037 -0.002 0.000 0.627 23 A CB -0.589 18.411 19.000 -0.001 0.000 0.815 23 A HN 0.355 nan 8.150 nan 0.000 0.443 24 A N -0.316 122.506 122.820 0.002 0.000 1.969 24 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 24 A C 2.068 179.650 177.584 -0.004 0.000 1.169 24 A CA 1.854 53.893 52.037 0.003 0.000 0.635 24 A CB -0.324 18.685 19.000 0.014 0.000 0.810 24 A HN 0.502 nan 8.150 nan 0.000 0.445 25 K N -1.044 119.354 120.400 -0.004 0.000 2.103 25 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 25 K C 2.070 178.655 176.600 -0.025 0.000 1.052 25 K CA 1.274 57.553 56.287 -0.014 0.000 0.945 25 K CB -0.168 32.328 32.500 -0.007 0.000 0.722 25 K HN 0.324 nan 8.250 nan 0.000 0.443 26 M N 0.514 120.102 119.600 -0.019 0.000 2.086 26 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 26 M C 1.897 178.178 176.300 -0.032 0.000 1.067 26 M CA 1.671 56.957 55.300 -0.023 0.000 1.116 26 M CB -0.857 31.733 32.600 -0.017 0.000 1.348 26 M HN 0.089 nan 8.290 nan 0.000 0.407 27 R N -0.422 120.061 120.500 -0.028 0.000 2.127 27 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 27 R C 2.197 178.464 176.300 -0.055 0.000 1.134 27 R CA 1.150 57.229 56.100 -0.034 0.000 0.975 27 R CB -0.566 29.721 30.300 -0.022 0.000 0.865 27 R HN 0.242 nan 8.270 nan 0.000 0.447 28 V N 0.737 120.614 119.914 -0.061 0.000 2.379 28 V HA -0.180 3.939 4.120 -0.000 0.000 0.245 28 V C 2.462 178.464 176.094 -0.153 0.000 1.044 28 V CA 1.805 64.045 62.300 -0.100 0.000 1.036 28 V CB -0.643 31.131 31.823 -0.083 0.000 0.664 28 V HN 0.370 nan 8.190 nan 0.000 0.453 29 A N -0.451 122.300 122.820 -0.115 0.000 1.908 29 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 29 A C 2.258 179.774 177.584 -0.113 0.000 1.181 29 A CA 2.039 54.007 52.037 -0.115 0.000 0.627 29 A CB -0.596 18.376 19.000 -0.046 0.000 0.818 29 A HN 0.498 nan 8.150 nan 0.000 0.445 30 Q N -0.097 119.653 119.800 -0.082 0.000 2.135 30 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 30 Q C 2.057 177.987 176.000 -0.116 0.000 0.981 30 Q CA 2.201 57.963 55.803 -0.069 0.000 0.856 30 Q CB -0.306 28.407 28.738 -0.043 0.000 0.902 30 Q HN 0.832 nan 8.270 nan 0.000 0.425 31 Q N -0.321 119.382 119.800 -0.162 0.000 2.119 31 Q HA -0.065 4.274 4.340 -0.000 0.000 0.201 31 Q C 2.256 178.030 176.000 -0.377 0.000 0.972 31 Q CA 1.272 56.941 55.803 -0.224 0.000 0.847 31 Q CB 0.008 28.616 28.738 -0.215 0.000 0.903 31 Q HN 0.413 nan 8.270 nan 0.000 0.433 32 I N 0.640 120.914 120.570 -0.492 0.000 2.353 32 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 32 I C 1.993 177.806 176.117 -0.506 0.000 1.119 32 I CA 1.185 62.046 61.300 -0.733 0.000 1.417 32 I CB -0.187 37.332 38.000 -0.801 0.000 1.078 32 I HN 0.213 nan 8.210 nan 0.000 0.421 33 D N 1.132 121.372 120.400 -0.267 0.000 2.097 33 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 33 D C 2.193 178.403 176.300 -0.150 0.000 0.989 33 D CA 1.652 55.593 54.000 -0.098 0.000 0.827 33 D CB 0.094 40.962 40.800 0.114 0.000 0.966 33 D HN 0.283 nan 8.370 nan 0.000 0.456 34 A N 0.497 123.234 122.820 -0.138 0.000 1.877 34 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 34 A C 2.413 179.916 177.584 -0.136 0.000 1.186 34 A CA 2.284 54.256 52.037 -0.108 0.000 0.620 34 A CB -1.233 17.716 19.000 -0.084 0.000 0.822 34 A HN 0.345 nan 8.150 nan 0.000 0.443 35 A N -0.611 122.098 122.820 -0.185 0.000 1.933 35 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 35 A C 2.397 179.904 177.584 -0.129 0.000 1.175 35 A CA 2.054 54.021 52.037 -0.116 0.000 0.628 35 A CB -0.798 18.151 19.000 -0.085 0.000 0.814 35 A HN 0.455 nan 8.150 nan 0.000 0.444 36 S N -0.710 114.820 115.700 -0.283 0.000 2.423 36 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 36 S C 1.888 176.310 174.600 -0.297 0.000 1.014 36 S CA 1.202 59.158 58.200 -0.406 0.000 0.965 36 S CB -0.190 62.356 63.200 -1.091 0.000 0.785 36 S HN 0.616 nan 8.310 nan 0.000 0.495 37 R N 0.232 120.594 120.500 -0.229 0.000 2.300 37 R HA 0.160 4.500 4.340 -0.000 0.000 0.199 37 R C 1.134 177.375 176.300 -0.098 0.000 0.920 37 R CA 0.385 56.397 56.100 -0.147 0.000 1.046 37 R CB 0.140 30.369 30.300 -0.120 0.000 0.984 37 R HN 0.291 nan 8.270 nan 0.000 0.493 38 D N -0.683 119.672 120.400 -0.075 0.000 2.626 38 D HA -0.051 4.589 4.640 -0.000 0.000 0.260 38 D C 1.657 177.948 176.300 -0.016 0.000 1.281 38 D CA 1.316 55.294 54.000 -0.037 0.000 1.098 38 D CB -0.089 40.697 40.800 -0.022 0.000 0.923 38 D HN -0.043 nan 8.370 nan 0.000 0.233 39 T N -3.049 111.520 114.554 0.024 0.000 3.023 39 T HA 0.260 4.610 4.350 -0.000 0.000 0.266 39 T C 1.567 176.333 174.700 0.111 0.000 1.093 39 T CA 1.161 63.307 62.100 0.077 0.000 1.129 39 T CB -0.001 68.939 68.868 0.121 0.000 0.899 39 T HN 0.603 nan 8.240 nan 0.000 0.491 40 G N 0.417 109.240 108.800 0.038 0.000 2.157 40 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.239 40 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.239 40 G C -0.161 174.591 174.900 -0.245 0.000 0.982 40 G CA -0.156 44.886 45.100 -0.098 0.000 0.650 40 G HN 0.548 nan 8.290 nan 0.000 0.527 41 F N 0.078 120.009 119.950 -0.033 0.000 2.538 41 F HA 0.837 5.364 4.527 -0.001 0.000 0.325 41 F C 0.298 176.138 175.800 0.066 0.000 1.066 41 F CA -0.987 56.963 58.000 -0.083 0.000 0.946 41 F CB 1.724 40.622 39.000 -0.169 0.000 1.199 41 F HN 0.238 nan 8.300 nan 0.000 0.473 42 F N -0.507 119.445 119.950 0.004 0.000 2.668 42 F HA 0.614 5.141 4.527 -0.001 0.000 0.309 42 F C -2.221 173.512 175.800 -0.112 0.000 1.117 42 F CA -1.783 56.200 58.000 -0.028 0.000 0.951 42 F CB 1.010 39.999 39.000 -0.018 0.000 1.323 42 F HN 0.300 nan 8.300 nan 0.000 0.451 43 Y N 1.785 122.210 120.300 0.209 0.000 2.326 43 Y HA 0.642 5.192 4.550 -0.000 0.000 0.337 43 Y C 0.430 176.495 175.900 0.275 0.000 1.023 43 Y CA -0.720 57.453 58.100 0.121 0.000 1.143 43 Y CB 1.743 40.269 38.460 0.109 0.000 1.183 43 Y HN 0.931 nan 8.280 nan 0.000 0.485 44 A N 4.285 127.320 122.820 0.357 0.000 2.354 44 A HA 0.575 4.894 4.320 -0.000 0.000 0.281 44 A C -0.222 177.607 177.584 0.407 0.000 1.174 44 A CA -0.442 51.832 52.037 0.395 0.000 0.828 44 A CB -0.366 18.812 19.000 0.298 0.000 1.099 44 A HN 0.661 nan 8.150 nan 0.000 0.516 45 V N 0.537 120.685 119.914 0.391 0.000 3.166 45 V HA 0.654 4.774 4.120 -0.000 0.000 0.317 45 V C 0.151 176.462 176.094 0.362 0.000 1.136 45 V CA -0.886 61.666 62.300 0.420 0.000 1.035 45 V CB 0.810 32.788 31.823 0.260 0.000 1.110 45 V HN 1.004 nan 8.190 nan 0.000 0.450 46 N N 0.216 119.066 118.700 0.251 0.000 2.725 46 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 46 N C 0.325 175.952 175.510 0.195 0.000 1.031 46 N CA 1.194 54.319 53.050 0.123 0.000 0.720 46 N CB -1.457 37.106 38.487 0.127 0.000 0.930 46 N HN 1.157 nan 8.380 nan 0.000 0.543 47 H N -3.046 116.177 119.070 0.256 0.000 2.563 47 H HA 0.380 4.936 4.556 0.000 0.000 0.264 47 H C 1.773 177.221 175.328 0.201 0.000 0.957 47 H CA 0.253 56.495 56.048 0.322 0.000 1.173 47 H CB 0.269 30.225 29.762 0.323 0.000 1.420 47 H HN 0.279 nan 8.280 nan 0.000 0.551 48 G N 0.799 109.470 108.800 -0.214 0.000 2.162 48 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.260 48 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.260 48 G C 0.063 174.962 174.900 -0.001 0.000 0.976 48 G CA 0.399 45.414 45.100 -0.141 0.000 0.655 48 G HN 0.451 nan 8.290 nan 0.000 0.533 49 I N 0.591 121.280 120.570 0.197 0.000 2.385 49 I HA 0.196 4.366 4.170 -0.000 0.000 0.294 49 I C 0.368 176.647 176.117 0.270 0.000 0.988 49 I CA -0.908 60.589 61.300 0.327 0.000 1.265 49 I CB 1.284 39.612 38.000 0.546 0.000 1.388 49 I HN 0.032 nan 8.210 nan 0.000 0.480 50 N N 5.753 124.576 118.700 0.204 0.000 2.605 50 N HA 0.054 4.794 4.740 -0.000 0.000 0.258 50 N C 0.344 175.942 175.510 0.147 0.000 1.156 50 N CA 0.237 53.376 53.050 0.148 0.000 1.008 50 N CB 0.926 39.481 38.487 0.112 0.000 1.354 50 N HN 0.451 nan 8.380 nan 0.000 0.509 51 V N 3.357 123.346 119.914 0.125 0.000 2.878 51 V HA -0.080 4.040 4.120 -0.000 0.000 0.250 51 V C 1.957 177.955 176.094 -0.159 0.000 1.075 51 V CA 1.198 63.475 62.300 -0.038 0.000 1.096 51 V CB -0.117 31.739 31.823 0.054 0.000 0.724 51 V HN 0.639 nan 8.190 nan 0.000 0.467 52 Q N -0.178 119.603 119.800 -0.031 0.000 2.096 52 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 52 Q C 2.346 178.313 176.000 -0.055 0.000 0.982 52 Q CA 1.966 57.752 55.803 -0.029 0.000 0.850 52 Q CB -0.296 28.446 28.738 0.007 0.000 0.901 52 Q HN 0.521 nan 8.270 nan 0.000 0.422 53 R N 0.779 121.260 120.500 -0.032 0.000 2.081 53 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 53 R C 2.302 178.536 176.300 -0.111 0.000 1.131 53 R CA 1.066 57.136 56.100 -0.050 0.000 0.960 53 R CB -0.287 30.026 30.300 0.022 0.000 0.856 53 R HN 0.256 nan 8.270 nan 0.000 0.436 54 L N 0.535 121.737 121.223 -0.036 0.000 2.043 54 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 54 L C 2.327 179.106 176.870 -0.152 0.000 1.075 54 L CA 2.339 57.152 54.840 -0.045 0.000 0.752 54 L CB -0.791 41.108 42.059 -0.266 0.000 0.891 54 L HN 0.177 nan 8.230 nan 0.000 0.432 55 S N -1.154 114.414 115.700 -0.220 0.000 2.348 55 S HA -0.269 4.200 4.470 -0.000 0.000 0.221 55 S C 2.026 176.593 174.600 -0.055 0.000 1.033 55 S CA 1.502 59.638 58.200 -0.107 0.000 1.010 55 S CB -0.493 62.682 63.200 -0.042 0.000 0.891 55 S HN 0.766 nan 8.310 nan 0.000 0.442 56 Q N 0.295 120.044 119.800 -0.085 0.000 2.050 56 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 56 Q C 1.860 177.794 176.000 -0.110 0.000 0.980 56 Q CA 1.270 57.028 55.803 -0.075 0.000 0.840 56 Q CB -0.362 28.335 28.738 -0.070 0.000 0.898 56 Q HN 0.350 nan 8.270 nan 0.000 0.424 57 K N 0.172 120.414 120.400 -0.263 0.000 2.097 57 K HA -0.052 4.267 4.320 -0.000 0.000 0.205 57 K C 2.169 178.714 176.600 -0.092 0.000 1.050 57 K CA 1.633 57.690 56.287 -0.382 0.000 0.938 57 K CB -0.416 31.345 32.500 -1.230 0.000 0.718 57 K HN 0.304 nan 8.250 nan 0.000 0.442 58 T N 1.602 116.174 114.554 0.030 0.000 2.746 58 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 58 T C 1.905 176.823 174.700 0.364 0.000 1.039 58 T CA 1.306 63.603 62.100 0.328 0.000 1.142 58 T CB 0.008 69.067 68.868 0.320 0.000 0.866 58 T HN 0.287 nan 8.240 nan 0.000 0.444 59 K N 0.976 121.466 120.400 0.150 0.000 2.057 59 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 59 K C 2.211 178.871 176.600 0.100 0.000 1.049 59 K CA 1.479 57.823 56.287 0.094 0.000 0.931 59 K CB -0.090 32.426 32.500 0.026 0.000 0.714 59 K HN 0.349 nan 8.250 nan 0.000 0.440 60 E N -0.326 119.918 120.200 0.072 0.000 2.070 60 E HA -0.222 4.127 4.350 -0.000 0.000 0.197 60 E C 1.765 178.407 176.600 0.069 0.000 1.004 60 E CA 1.816 58.251 56.400 0.058 0.000 0.805 60 E CB -0.211 29.512 29.700 0.038 0.000 0.744 60 E HN 0.340 nan 8.360 nan 0.000 0.451 61 F N 0.520 120.394 119.950 -0.127 0.000 2.060 61 F HA -0.154 4.373 4.527 -0.001 0.000 0.295 61 F C 2.101 177.744 175.800 -0.261 0.000 1.120 61 F CA 1.972 59.723 58.000 -0.415 0.000 1.205 61 F CB -0.580 37.965 39.000 -0.759 0.000 0.986 61 F HN 0.022 nan 8.300 nan 0.000 0.470 62 H N -0.536 118.401 119.070 -0.222 0.000 2.357 62 H HA -0.202 4.354 4.556 -0.001 0.000 0.296 62 H C 1.995 177.193 175.328 -0.217 0.000 1.108 62 H CA 2.447 58.352 56.048 -0.237 0.000 1.273 62 H CB -0.162 29.612 29.762 0.019 0.000 1.367 62 H HN 0.209 nan 8.280 nan 0.000 0.498 63 M N -0.516 119.080 119.600 -0.006 0.000 2.514 63 M HA 0.049 4.529 4.480 -0.000 0.000 0.258 63 M C 1.873 178.139 176.300 -0.056 0.000 1.119 63 M CA 0.747 56.035 55.300 -0.019 0.000 1.111 63 M CB -0.251 32.355 32.600 0.010 0.000 1.390 63 M HN 0.296 nan 8.290 nan 0.000 0.475 64 S N -0.957 114.700 115.700 -0.072 0.000 2.511 64 S HA 0.225 4.695 4.470 -0.000 0.000 0.214 64 S C 0.756 175.326 174.600 -0.050 0.000 0.997 64 S CA -0.486 57.695 58.200 -0.031 0.000 0.908 64 S CB 0.056 63.282 63.200 0.045 0.000 0.803 64 S HN 0.405 nan 8.310 nan 0.000 0.504 65 I N 3.948 124.384 120.570 -0.223 0.000 2.588 65 I HA 0.218 4.388 4.170 -0.000 0.000 0.283 65 I C 0.262 176.218 176.117 -0.269 0.000 1.119 65 I CA -0.004 61.112 61.300 -0.306 0.000 1.419 65 I CB 1.174 38.703 38.000 -0.785 0.000 1.394 65 I HN 0.346 nan 8.210 nan 0.000 0.562 66 T N 3.718 118.146 114.554 -0.210 0.000 2.944 66 T HA 0.448 4.798 4.350 -0.000 0.000 0.284 66 T C -1.968 172.594 174.700 -0.230 0.000 1.010 66 T CA -1.758 60.235 62.100 -0.177 0.000 1.025 66 T CB 1.408 70.210 68.868 -0.110 0.000 1.079 66 T HN 0.352 nan 8.240 nan 0.000 0.516 67 P HA -0.112 nan 4.420 nan 0.000 0.218 67 P C 1.398 178.583 177.300 -0.191 0.000 1.148 67 P CA 0.987 63.928 63.100 -0.265 0.000 0.822 67 P CB 0.164 31.776 31.700 -0.147 0.000 0.784 68 E N 0.434 120.609 120.200 -0.041 0.000 2.028 68 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 68 E C 1.794 178.423 176.600 0.048 0.000 0.988 68 E CA 1.149 57.599 56.400 0.083 0.000 0.799 68 E CB -0.383 29.351 29.700 0.058 0.000 0.755 68 E HN 0.208 nan 8.360 nan 0.000 0.447 69 E N 0.542 120.720 120.200 -0.038 0.000 2.097 69 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 69 E C 2.174 178.705 176.600 -0.116 0.000 1.000 69 E CA 1.581 57.954 56.400 -0.046 0.000 0.804 69 E CB -0.003 29.656 29.700 -0.069 0.000 0.740 69 E HN 0.232 nan 8.360 nan 0.000 0.454 70 K N -0.132 120.077 120.400 -0.318 0.000 2.057 70 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 70 K C 1.886 178.372 176.600 -0.190 0.000 1.049 70 K CA 1.454 57.459 56.287 -0.470 0.000 0.931 70 K CB -0.240 31.808 32.500 -0.754 0.000 0.714 70 K HN 0.245 nan 8.250 nan 0.000 0.440 71 W N 1.712 122.965 121.300 -0.078 0.000 2.342 71 W HA -0.199 4.460 4.660 -0.000 0.000 0.297 71 W C 1.581 178.091 176.519 -0.015 0.000 1.213 71 W CA 0.471 57.784 57.345 -0.054 0.000 1.251 71 W CB -0.165 29.262 29.460 -0.055 0.000 1.136 71 W HN 0.108 nan 8.180 nan 0.000 0.526 72 D N -0.799 119.761 120.400 0.266 0.000 2.317 72 D HA -0.051 4.589 4.640 -0.000 0.000 0.211 72 D C 1.733 178.270 176.300 0.396 0.000 0.966 72 D CA 0.893 55.074 54.000 0.302 0.000 0.876 72 D CB -0.078 40.850 40.800 0.213 0.000 0.927 72 D HN 0.021 nan 8.370 nan 0.000 0.519 73 L N -0.073 121.340 121.223 0.317 0.000 2.693 73 L HA 0.386 4.726 4.340 -0.000 0.000 0.235 73 L C 0.529 177.649 176.870 0.417 0.000 1.127 73 L CA -0.208 54.853 54.840 0.368 0.000 0.914 73 L CB -0.539 41.737 42.059 0.361 0.000 1.193 73 L HN -0.193 nan 8.230 nan 0.000 0.502 74 A N 0.579 123.610 122.820 0.351 0.000 2.425 74 A HA 0.383 4.703 4.320 -0.000 0.000 0.249 74 A C 0.655 178.427 177.584 0.313 0.000 1.084 74 A CA -0.414 51.797 52.037 0.289 0.000 0.781 74 A CB -0.274 18.859 19.000 0.221 0.000 1.019 74 A HN 0.331 nan 8.150 nan 0.000 0.490 75 I N -0.233 120.463 120.570 0.210 0.000 3.060 75 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 75 I C 1.580 177.758 176.117 0.102 0.000 1.190 75 I CA -0.264 61.096 61.300 0.101 0.000 1.363 75 I CB 0.416 38.337 38.000 -0.133 0.000 1.396 75 I HN 0.912 nan 8.210 nan 0.000 0.607 76 R N 4.318 124.856 120.500 0.063 0.000 2.133 76 R HA -0.216 4.124 4.340 -0.000 0.000 0.247 76 R C 1.771 178.045 176.300 -0.043 0.000 1.151 76 R CA 2.361 58.482 56.100 0.036 0.000 0.971 76 R CB -1.040 29.276 30.300 0.027 0.000 0.866 76 R HN 0.855 nan 8.270 nan 0.000 0.447 77 A N -0.669 122.064 122.820 -0.145 0.000 2.015 77 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 77 A C 1.523 178.885 177.584 -0.370 0.000 1.163 77 A CA 1.242 53.096 52.037 -0.305 0.000 0.646 77 A CB -0.547 18.168 19.000 -0.474 0.000 0.806 77 A HN 0.597 nan 8.150 nan 0.000 0.448 78 Y N -1.754 118.553 120.300 0.011 0.000 2.481 78 Y HA 0.228 4.778 4.550 -0.000 0.000 0.258 78 Y C 0.735 176.741 175.900 0.177 0.000 1.103 78 Y CA 0.246 58.416 58.100 0.116 0.000 1.287 78 Y CB 0.590 39.112 38.460 0.105 0.000 1.108 78 Y HN 0.318 nan 8.280 nan 0.000 0.529 79 N N 0.397 119.191 118.700 0.158 0.000 2.571 79 N HA 0.135 4.875 4.740 -0.000 0.000 0.286 79 N C 0.438 175.944 175.510 -0.007 0.000 1.138 79 N CA 0.325 53.382 53.050 0.013 0.000 0.859 79 N CB 1.286 39.658 38.487 -0.191 0.000 1.414 79 N HN 0.115 nan 8.380 nan 0.000 0.529 80 K N 2.102 122.497 120.400 -0.009 0.000 2.280 80 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 80 K C 1.276 177.911 176.600 0.059 0.000 1.047 80 K CA 1.546 57.842 56.287 0.015 0.000 0.942 80 K CB -0.579 31.916 32.500 -0.008 0.000 0.739 80 K HN 0.783 nan 8.250 nan 0.000 0.457 81 E N -0.491 119.760 120.200 0.085 0.000 2.338 81 E HA -0.079 4.270 4.350 -0.000 0.000 0.197 81 E C 0.308 177.079 176.600 0.285 0.000 1.007 81 E CA 0.497 57.002 56.400 0.175 0.000 0.849 81 E CB -0.039 29.786 29.700 0.207 0.000 0.774 81 E HN 0.790 nan 8.360 nan 0.000 0.506 82 H N 0.330 119.423 119.070 0.040 0.000 2.476 82 H HA 0.142 4.698 4.556 -0.000 0.000 0.256 82 H C 0.868 176.213 175.328 0.030 0.000 1.321 82 H CA -0.613 55.464 56.048 0.048 0.000 1.056 82 H CB 0.590 30.399 29.762 0.078 0.000 1.643 82 H HN 0.028 nan 8.280 nan 0.000 0.541 83 Q N 0.579 120.439 119.800 0.101 0.000 2.135 83 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 83 Q C 1.136 177.155 176.000 0.033 0.000 0.981 83 Q CA 1.220 57.054 55.803 0.052 0.000 0.856 83 Q CB 0.078 28.835 28.738 0.032 0.000 0.902 83 Q HN 0.628 nan 8.270 nan 0.000 0.425 84 D N 0.476 120.890 120.400 0.023 0.000 2.310 84 D HA -0.086 4.554 4.640 -0.000 0.000 0.212 84 D C 0.114 176.427 176.300 0.020 0.000 0.965 84 D CA 0.572 54.579 54.000 0.013 0.000 0.879 84 D CB 0.048 40.848 40.800 0.000 0.000 0.921 84 D HN 0.346 nan 8.370 nan 0.000 0.510 85 Q N 0.985 120.808 119.800 0.038 0.000 2.673 85 Q HA 0.163 4.503 4.340 -0.000 0.000 0.224 85 Q C 1.102 177.120 176.000 0.030 0.000 1.226 85 Q CA -0.223 55.607 55.803 0.045 0.000 1.019 85 Q CB 1.716 30.507 28.738 0.088 0.000 1.312 85 Q HN 0.024 nan 8.270 nan 0.000 0.566 86 V N 1.474 121.398 119.914 0.017 0.000 3.235 86 V HA 0.021 4.141 4.120 -0.000 0.000 0.259 86 V C 1.227 177.327 176.094 0.010 0.000 1.133 86 V CA 1.184 63.482 62.300 -0.004 0.000 1.128 86 V CB 0.128 31.948 31.823 -0.004 0.000 0.757 86 V HN 0.577 nan 8.190 nan 0.000 0.469 87 R N 0.432 120.960 120.500 0.047 0.000 2.342 87 R HA 0.551 4.891 4.340 -0.000 0.000 0.179 87 R C 0.981 177.366 176.300 0.142 0.000 0.989 87 R CA 0.570 56.730 56.100 0.101 0.000 1.125 87 R CB 0.184 30.521 30.300 0.062 0.000 1.211 87 R HN 0.415 nan 8.270 nan 0.000 0.568 88 A N 1.166 124.019 122.820 0.055 0.000 2.328 88 A HA 0.622 4.942 4.320 -0.000 0.000 0.284 88 A C 0.207 177.795 177.584 0.005 0.000 1.160 88 A CA 0.514 52.533 52.037 -0.029 0.000 0.818 88 A CB 0.605 19.558 19.000 -0.079 0.000 1.087 88 A HN 0.514 nan 8.150 nan 0.000 0.504 89 G N 0.320 109.092 108.800 -0.047 0.000 2.302 89 G HA2 0.210 4.170 3.960 -0.000 0.000 0.276 89 G HA3 0.210 4.170 3.960 -0.000 0.000 0.276 89 G C -1.275 173.842 174.900 0.361 0.000 1.316 89 G CA -0.712 44.482 45.100 0.156 0.000 0.988 89 G HN 0.880 nan 8.290 nan 0.000 0.479 90 Y N 0.124 120.652 120.300 0.380 0.000 2.308 90 Y HA 0.676 5.225 4.550 -0.001 0.000 0.329 90 Y C -0.509 175.559 175.900 0.279 0.000 1.111 90 Y CA -0.101 58.227 58.100 0.379 0.000 1.179 90 Y CB 1.252 39.840 38.460 0.214 0.000 1.201 90 Y HN 0.438 nan 8.280 nan 0.000 0.483 91 Y N 5.602 125.782 120.300 -0.200 0.000 2.402 91 Y HA 0.349 4.899 4.550 -0.000 0.000 0.332 91 Y C -0.515 175.133 175.900 -0.420 0.000 0.960 91 Y CA -1.216 56.778 58.100 -0.177 0.000 1.228 91 Y CB 0.490 38.906 38.460 -0.073 0.000 1.120 91 Y HN 0.338 nan 8.280 nan 0.000 0.491 92 L N 1.464 122.177 121.223 -0.850 0.000 2.395 92 L HA 0.387 4.727 4.340 -0.000 0.000 0.269 92 L C 0.947 177.590 176.870 -0.378 0.000 1.133 92 L CA -0.697 53.812 54.840 -0.550 0.000 0.812 92 L CB 0.768 42.419 42.059 -0.679 0.000 1.125 92 L HN 0.468 nan 8.230 nan 0.000 0.452 93 S N 1.826 117.422 115.700 -0.174 0.000 2.550 93 S HA 0.216 4.686 4.470 -0.000 0.000 0.285 93 S C -0.013 174.531 174.600 -0.092 0.000 1.326 93 S CA 0.079 58.218 58.200 -0.101 0.000 1.037 93 S CB 0.006 63.152 63.200 -0.090 0.000 0.838 93 S HN 0.407 nan 8.310 nan 0.000 0.519 94 I N 4.637 125.190 120.570 -0.028 0.000 2.563 94 I HA 0.270 4.440 4.170 -0.000 0.000 0.276 94 I C -2.506 173.601 176.117 -0.017 0.000 1.074 94 I CA -2.150 59.150 61.300 -0.001 0.000 1.124 94 I CB 1.624 39.657 38.000 0.056 0.000 1.225 94 I HN 0.354 nan 8.210 nan 0.000 0.482 95 P HA 0.021 nan 4.420 nan 0.000 0.263 95 P C 1.077 178.356 177.300 -0.034 0.000 1.175 95 P CA 1.033 64.105 63.100 -0.048 0.000 0.761 95 P CB 0.629 32.304 31.700 -0.043 0.000 0.794 96 G N 2.347 111.115 108.800 -0.053 0.000 2.225 96 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 96 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 96 G C 0.994 175.877 174.900 -0.027 0.000 0.988 96 G CA 0.375 45.451 45.100 -0.039 0.000 0.625 96 G HN 0.525 nan 8.290 nan 0.000 0.527 97 K N -0.823 119.565 120.400 -0.021 0.000 2.703 97 K HA 0.216 4.536 4.320 -0.000 0.000 0.196 97 K C 0.631 177.243 176.600 0.020 0.000 1.457 97 K CA 0.666 56.957 56.287 0.006 0.000 1.115 97 K CB 0.845 33.360 32.500 0.025 0.000 1.661 97 K HN 0.361 nan 8.250 nan 0.000 0.552 98 K N 0.715 121.126 120.400 0.018 0.000 2.507 98 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 98 K C -0.001 176.605 176.600 0.009 0.000 0.943 98 K CA -0.086 56.231 56.287 0.049 0.000 0.808 98 K CB 1.858 34.408 32.500 0.084 0.000 1.142 98 K HN -0.016 nan 8.250 nan 0.000 0.426 99 A N 3.955 126.793 122.820 0.029 0.000 1.887 99 A HA 0.115 4.435 4.320 -0.000 0.000 0.212 99 A C 0.433 178.035 177.584 0.029 0.000 1.198 99 A CA 0.659 52.690 52.037 -0.010 0.000 0.628 99 A CB -0.320 18.680 19.000 -0.000 0.000 0.847 99 A HN 0.485 nan 8.150 nan 0.000 0.449 100 V N 0.613 120.557 119.914 0.050 0.000 2.963 100 V HA 0.398 4.518 4.120 -0.000 0.000 0.306 100 V C -0.137 175.904 176.094 -0.088 0.000 1.077 100 V CA -0.057 62.173 62.300 -0.116 0.000 1.124 100 V CB 0.236 31.904 31.823 -0.258 0.000 0.987 100 V HN 0.725 nan 8.190 nan 0.000 0.487 101 E N 2.035 122.164 120.200 -0.119 0.000 2.445 101 E HA 0.818 5.168 4.350 -0.000 0.000 0.279 101 E C -1.062 175.430 176.600 -0.181 0.000 1.018 101 E CA -0.693 55.644 56.400 -0.105 0.000 0.816 101 E CB 2.370 32.076 29.700 0.010 0.000 1.356 101 E HN 1.018 nan 8.360 nan 0.000 0.462 102 S N 0.190 115.650 115.700 -0.401 0.000 2.615 102 S HA 0.638 5.107 4.470 -0.000 0.000 0.268 102 S C -1.675 172.557 174.600 -0.613 0.000 1.146 102 S CA -1.035 56.922 58.200 -0.405 0.000 0.818 102 S CB 1.159 64.149 63.200 -0.349 0.000 1.111 102 S HN 0.645 nan 8.310 nan 0.000 0.465 103 F N 1.035 120.751 119.950 -0.390 0.000 2.539 103 F HA 0.714 5.241 4.527 -0.000 0.000 0.318 103 F C -0.640 175.150 175.800 -0.016 0.000 1.135 103 F CA -0.762 57.157 58.000 -0.135 0.000 0.915 103 F CB 1.536 40.647 39.000 0.186 0.000 1.176 103 F HN 1.075 nan 8.300 nan 0.000 0.440 104 C N 8.062 127.037 119.300 -0.541 0.000 2.351 104 C HA 0.839 5.299 4.460 -0.000 0.000 0.326 104 C C -1.212 173.428 174.990 -0.582 0.000 1.272 104 C CA -0.414 58.346 59.018 -0.430 0.000 1.650 104 C CB -0.364 27.229 27.740 -0.244 0.000 2.257 104 C HN 0.848 nan 8.230 nan 0.000 0.505 105 Y N 4.362 124.380 120.300 -0.470 0.000 2.553 105 Y HA 0.804 5.354 4.550 -0.000 0.000 0.347 105 Y C -1.004 174.829 175.900 -0.112 0.000 1.019 105 Y CA -1.418 56.443 58.100 -0.397 0.000 1.032 105 Y CB 0.568 38.721 38.460 -0.511 0.000 1.284 105 Y HN 0.577 nan 8.280 nan 0.000 0.466 106 L N 1.368 122.568 121.223 -0.037 0.000 2.440 106 L HA 0.361 4.701 4.340 -0.000 0.000 0.262 106 L C 0.328 176.948 176.870 -0.417 0.000 1.072 106 L CA -1.456 53.336 54.840 -0.080 0.000 0.798 106 L CB 0.518 42.590 42.059 0.021 0.000 1.307 106 L HN 0.754 nan 8.230 nan 0.000 0.475 107 N N 1.498 119.786 118.700 -0.686 0.000 2.047 107 N HA -0.098 4.641 4.740 -0.000 0.000 0.292 107 N C -1.899 173.133 175.510 -0.797 0.000 1.356 107 N CA -0.452 51.916 53.050 -1.137 0.000 0.836 107 N CB 0.808 38.376 38.487 -1.533 0.000 1.113 107 N HN 0.282 nan 8.380 nan 0.000 0.495 108 P HA -0.047 nan 4.420 nan 0.000 0.225 108 P C 0.518 177.806 177.300 -0.020 0.000 1.148 108 P CA 0.863 63.857 63.100 -0.176 0.000 0.779 108 P CB 0.293 31.946 31.700 -0.079 0.000 0.780 109 N N -1.049 117.625 118.700 -0.043 0.000 2.467 109 N HA 0.011 4.751 4.740 -0.000 0.000 0.184 109 N C 0.188 175.809 175.510 0.185 0.000 1.106 109 N CA 0.237 53.343 53.050 0.092 0.000 0.892 109 N CB -0.330 38.236 38.487 0.132 0.000 0.969 109 N HN 0.287 nan 8.380 nan 0.000 0.454 110 F N 2.136 122.040 119.950 -0.077 0.000 2.556 110 F HA 0.040 4.567 4.527 0.000 0.000 0.344 110 F C 1.257 177.065 175.800 0.014 0.000 1.255 110 F CA -0.604 57.314 58.000 -0.137 0.000 1.091 110 F CB -0.276 38.636 39.000 -0.147 0.000 1.325 110 F HN -0.145 nan 8.300 nan 0.000 0.627 111 T N -0.382 114.320 114.554 0.248 0.000 2.949 111 T HA 0.312 4.662 4.350 -0.000 0.000 0.287 111 T C -1.937 172.855 174.700 0.153 0.000 1.034 111 T CA -2.362 59.846 62.100 0.180 0.000 1.018 111 T CB 1.937 70.900 68.868 0.158 0.000 1.135 111 T HN -0.001 nan 8.240 nan 0.000 0.532 112 P HA -0.078 nan 4.420 nan 0.000 0.218 112 P C 0.329 177.676 177.300 0.078 0.000 1.146 112 P CA 1.200 64.347 63.100 0.079 0.000 0.820 112 P CB -0.112 31.625 31.700 0.061 0.000 0.778 113 D N -3.859 116.597 120.400 0.094 0.000 2.340 113 D HA -0.056 4.584 4.640 -0.000 0.000 0.220 113 D C 0.809 177.166 176.300 0.096 0.000 1.039 113 D CA 0.234 54.278 54.000 0.074 0.000 0.866 113 D CB -0.619 40.215 40.800 0.057 0.000 0.913 113 D HN 0.281 nan 8.370 nan 0.000 0.523 114 H N 1.749 120.848 119.070 0.048 0.000 2.764 114 H HA 0.026 4.582 4.556 -0.000 0.000 0.341 114 H C -1.530 173.789 175.328 -0.016 0.000 1.072 114 H CA -1.284 54.796 56.048 0.054 0.000 1.444 114 H CB 1.565 31.411 29.762 0.140 0.000 1.458 114 H HN -0.094 nan 8.280 nan 0.000 0.572 115 P HA -0.107 nan 4.420 nan 0.000 0.225 115 P C 1.260 178.502 177.300 -0.097 0.000 1.148 115 P CA 0.952 63.960 63.100 -0.153 0.000 0.779 115 P CB 0.368 31.943 31.700 -0.207 0.000 0.780 116 R N 0.312 120.833 120.500 0.036 0.000 2.140 116 R HA 0.095 4.435 4.340 -0.000 0.000 0.213 116 R C 2.396 178.528 176.300 -0.279 0.000 1.059 116 R CA 0.591 56.556 56.100 -0.225 0.000 1.000 116 R CB -0.887 29.198 30.300 -0.360 0.000 0.910 116 R HN 0.197 nan 8.270 nan 0.000 0.455 117 I N -1.453 119.056 120.570 -0.102 0.000 3.059 117 I HA -0.064 4.106 4.170 -0.000 0.000 0.270 117 I C 0.938 177.019 176.117 -0.059 0.000 1.238 117 I CA 1.007 62.246 61.300 -0.102 0.000 1.478 117 I CB -0.489 37.475 38.000 -0.059 0.000 1.097 117 I HN 0.149 nan 8.210 nan 0.000 0.455 118 Q N 2.234 122.011 119.800 -0.039 0.000 2.079 118 Q HA -0.035 4.304 4.340 -0.000 0.000 0.200 118 Q C 2.321 178.282 176.000 -0.065 0.000 0.974 118 Q CA 1.915 57.694 55.803 -0.040 0.000 0.840 118 Q CB -0.172 28.547 28.738 -0.033 0.000 0.898 118 Q HN 0.692 nan 8.270 nan 0.000 0.430 119 A N 0.685 123.444 122.820 -0.100 0.000 2.238 119 A HA -0.022 4.298 4.320 -0.000 0.000 0.208 119 A C 0.406 177.908 177.584 -0.135 0.000 1.177 119 A CA 0.245 52.213 52.037 -0.115 0.000 0.804 119 A CB -0.114 18.801 19.000 -0.142 0.000 0.823 119 A HN 0.327 nan 8.150 nan 0.000 0.482 120 K N -0.312 120.004 120.400 -0.140 0.000 3.088 120 K HA -0.127 4.193 4.320 -0.000 0.000 0.273 120 K C -0.432 176.064 176.600 -0.172 0.000 1.111 120 K CA 0.843 57.055 56.287 -0.126 0.000 0.803 120 K CB -2.545 29.910 32.500 -0.076 0.000 1.226 120 K HN 0.519 nan 8.250 nan 0.000 0.485 121 T N 2.541 116.910 114.554 -0.309 0.000 2.871 121 T HA 0.098 4.447 4.350 -0.000 0.000 0.296 121 T C -2.017 172.534 174.700 -0.249 0.000 0.998 121 T CA -0.735 61.101 62.100 -0.440 0.000 1.162 121 T CB 0.395 68.731 68.868 -0.888 0.000 0.947 121 T HN 0.009 nan 8.240 nan 0.000 0.536 122 P HA 0.078 nan 4.420 nan 0.000 0.269 122 P C 1.048 178.461 177.300 0.188 0.000 1.217 122 P CA 0.422 63.551 63.100 0.048 0.000 0.783 122 P CB 0.171 31.938 31.700 0.112 0.000 0.898 123 T N -3.138 111.495 114.554 0.133 0.000 6.974 123 T HA -0.266 4.083 4.350 -0.000 0.000 0.287 123 T C 0.065 174.739 174.700 -0.043 0.000 2.146 123 T CA 1.144 63.291 62.100 0.078 0.000 3.451 123 T CB -2.956 65.993 68.868 0.135 0.000 1.630 123 T HN 0.626 nan 8.240 nan 0.000 1.173 124 H N 1.810 120.805 119.070 -0.126 0.000 2.476 124 H HA 0.832 5.387 4.556 -0.000 0.000 0.328 124 H C 0.195 175.412 175.328 -0.184 0.000 1.073 124 H CA -0.348 55.506 56.048 -0.323 0.000 1.229 124 H CB 1.219 30.610 29.762 -0.617 0.000 1.432 124 H HN 0.578 nan 8.280 nan 0.000 0.477 125 E N 1.351 121.573 120.200 0.036 0.000 2.408 125 E HA 0.393 4.743 4.350 -0.000 0.000 0.275 125 E C -0.997 175.688 176.600 0.141 0.000 0.935 125 E CA -1.068 55.372 56.400 0.067 0.000 0.775 125 E CB 2.918 32.654 29.700 0.061 0.000 1.277 125 E HN 0.189 nan 8.360 nan 0.000 0.455 126 V N 2.770 122.742 119.914 0.096 0.000 2.432 126 V HA 0.140 4.260 4.120 -0.000 0.000 0.275 126 V C 0.037 176.166 176.094 0.059 0.000 1.043 126 V CA -0.863 61.507 62.300 0.117 0.000 0.925 126 V CB 0.830 32.711 31.823 0.096 0.000 0.985 126 V HN 0.562 nan 8.190 nan 0.000 0.466 127 N N 2.964 121.690 118.700 0.043 0.000 2.407 127 N HA 0.134 4.874 4.740 -0.000 0.000 0.250 127 N C -0.166 175.213 175.510 -0.218 0.000 1.236 127 N CA 0.036 52.988 53.050 -0.163 0.000 0.879 127 N CB 1.272 39.634 38.487 -0.209 0.000 1.088 127 N HN 0.637 nan 8.380 nan 0.000 0.450 128 V N -0.742 118.983 119.914 -0.314 0.000 2.713 128 V HA 0.767 4.887 4.120 -0.000 0.000 0.307 128 V C -0.674 175.245 176.094 -0.292 0.000 1.052 128 V CA -0.881 61.335 62.300 -0.139 0.000 0.967 128 V CB 1.135 32.987 31.823 0.047 0.000 1.019 128 V HN 0.596 nan 8.190 nan 0.000 0.459 129 W N 1.529 123.002 121.300 0.288 0.000 3.107 129 W HA 0.716 5.377 4.660 0.001 0.000 0.331 129 W C -2.442 174.216 176.519 0.232 0.000 1.204 129 W CA -1.595 55.917 57.345 0.279 0.000 1.184 129 W CB 1.791 31.359 29.460 0.179 0.000 1.421 129 W HN 0.468 nan 8.180 nan 0.000 0.544 130 P HA 0.063 nan 4.420 nan 0.000 0.274 130 P C -0.708 176.798 177.300 0.344 0.000 1.256 130 P CA -0.281 63.055 63.100 0.394 0.000 0.795 130 P CB 0.600 32.585 31.700 0.475 0.000 1.038 131 D N -0.382 120.164 120.400 0.243 0.000 2.425 131 D HA -0.049 4.591 4.640 -0.000 0.000 0.247 131 D C 1.229 177.617 176.300 0.147 0.000 1.147 131 D CA 0.109 54.203 54.000 0.157 0.000 0.879 131 D CB 0.555 41.406 40.800 0.086 0.000 1.179 131 D HN 0.267 nan 8.370 nan 0.000 0.456 132 E N 1.819 122.090 120.200 0.119 0.000 2.097 132 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 132 E C 1.605 178.241 176.600 0.061 0.000 1.000 132 E CA 2.247 58.704 56.400 0.094 0.000 0.804 132 E CB -0.223 29.508 29.700 0.053 0.000 0.740 132 E HN 0.652 nan 8.360 nan 0.000 0.454 133 T N -1.941 112.628 114.554 0.026 0.000 3.088 133 T HA 0.068 4.418 4.350 -0.000 0.000 0.259 133 T C 1.398 176.065 174.700 -0.055 0.000 1.122 133 T CA 0.356 62.453 62.100 -0.005 0.000 1.095 133 T CB 0.018 68.882 68.868 -0.006 0.000 0.930 133 T HN 0.054 nan 8.240 nan 0.000 0.508 134 K N 0.724 121.060 120.400 -0.105 0.000 2.314 134 K HA 0.046 4.366 4.320 -0.000 0.000 0.198 134 K C 0.233 176.527 176.600 -0.509 0.000 1.045 134 K CA 0.640 56.745 56.287 -0.305 0.000 0.988 134 K CB 0.173 32.438 32.500 -0.391 0.000 0.783 134 K HN 0.514 nan 8.250 nan 0.000 0.484 135 H N 0.908 120.006 119.070 0.047 0.000 2.379 135 H HA 0.244 4.799 4.556 -0.001 0.000 0.229 135 H C -2.615 172.780 175.328 0.112 0.000 1.423 135 H CA -2.481 53.611 56.048 0.073 0.000 1.375 135 H CB 0.594 30.409 29.762 0.089 0.000 1.592 135 H HN -0.041 nan 8.280 nan 0.000 0.507 136 P HA 0.069 nan 4.420 nan 0.000 0.262 136 P C 1.263 178.635 177.300 0.120 0.000 1.199 136 P CA 1.097 64.254 63.100 0.095 0.000 0.763 136 P CB 0.685 32.414 31.700 0.049 0.000 0.790 137 G N 3.012 111.871 108.800 0.099 0.000 2.225 137 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.254 137 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.254 137 G C 0.685 175.660 174.900 0.125 0.000 0.988 137 G CA 0.197 45.347 45.100 0.083 0.000 0.625 137 G HN 0.465 nan 8.290 nan 0.000 0.527 138 F N 1.392 121.363 119.950 0.035 0.000 2.051 138 F HA -0.031 4.496 4.527 -0.001 0.000 0.296 138 F C 2.698 178.440 175.800 -0.097 0.000 1.122 138 F CA 2.819 60.848 58.000 0.049 0.000 1.201 138 F CB -0.490 38.532 39.000 0.036 0.000 0.978 138 F HN 0.349 nan 8.300 nan 0.000 0.472 139 Q N 0.106 119.615 119.800 -0.486 0.000 2.077 139 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 139 Q C 1.933 177.452 176.000 -0.801 0.000 0.989 139 Q CA 2.261 57.381 55.803 -1.140 0.000 0.853 139 Q CB -0.354 27.686 28.738 -1.164 0.000 0.907 139 Q HN 0.423 nan 8.270 nan 0.000 0.418 140 D N -0.170 119.987 120.400 -0.405 0.000 2.104 140 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 140 D C 1.645 177.838 176.300 -0.178 0.000 0.994 140 D CA 1.200 55.056 54.000 -0.239 0.000 0.830 140 D CB -0.483 40.254 40.800 -0.104 0.000 0.959 140 D HN 0.348 nan 8.370 nan 0.000 0.452 141 F N 1.781 121.588 119.950 -0.238 0.000 2.095 141 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 141 F C 2.143 177.839 175.800 -0.174 0.000 1.104 141 F CA 1.856 59.763 58.000 -0.155 0.000 1.232 141 F CB -0.373 38.564 39.000 -0.105 0.000 0.987 141 F HN -0.063 nan 8.300 nan 0.000 0.475 142 A N 0.064 122.343 122.820 -0.901 0.000 1.930 142 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 142 A C 2.158 179.481 177.584 -0.434 0.000 1.175 142 A CA 1.571 53.032 52.037 -0.960 0.000 0.627 142 A CB -0.830 17.520 19.000 -1.083 0.000 0.815 142 A HN 0.593 nan 8.150 nan 0.000 0.443 143 E N -0.958 118.987 120.200 -0.424 0.000 2.047 143 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 143 E C 2.264 178.784 176.600 -0.133 0.000 0.987 143 E CA 1.397 57.662 56.400 -0.225 0.000 0.799 143 E CB -0.125 29.446 29.700 -0.215 0.000 0.752 143 E HN 0.649 nan 8.360 nan 0.000 0.449 144 Q N 0.243 119.996 119.800 -0.079 0.000 2.124 144 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 144 Q C 1.851 177.839 176.000 -0.019 0.000 0.977 144 Q CA 1.431 57.260 55.803 0.044 0.000 0.850 144 Q CB -0.477 28.284 28.738 0.039 0.000 0.901 144 Q HN 0.372 nan 8.270 nan 0.000 0.429 145 Y N -0.324 119.821 120.300 -0.259 0.000 2.165 145 Y HA -0.300 4.249 4.550 -0.001 0.000 0.286 145 Y C 1.989 177.766 175.900 -0.205 0.000 1.155 145 Y CA 2.036 59.991 58.100 -0.241 0.000 1.164 145 Y CB -0.765 37.441 38.460 -0.424 0.000 0.978 145 Y HN 0.328 nan 8.280 nan 0.000 0.513 146 Y N -0.864 119.177 120.300 -0.430 0.000 2.114 146 Y HA -0.342 4.207 4.550 -0.001 0.000 0.282 146 Y C 1.865 177.307 175.900 -0.763 0.000 1.165 146 Y CA 2.275 59.979 58.100 -0.660 0.000 1.148 146 Y CB -0.742 37.347 38.460 -0.617 0.000 0.972 146 Y HN 0.217 nan 8.280 nan 0.000 0.504 147 W N 0.232 121.534 121.300 0.004 0.000 2.467 147 W HA -0.114 4.545 4.660 -0.001 0.000 0.275 147 W C 1.997 178.453 176.519 -0.104 0.000 1.239 147 W CA 0.523 57.837 57.345 -0.051 0.000 1.266 147 W CB -0.223 29.203 29.460 -0.057 0.000 1.112 147 W HN 0.048 nan 8.180 nan 0.000 0.576 148 D N 0.343 120.711 120.400 -0.054 0.000 2.084 148 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 148 D C 2.354 178.492 176.300 -0.271 0.000 0.985 148 D CA 2.138 56.078 54.000 -0.101 0.000 0.826 148 D CB -0.878 39.873 40.800 -0.082 0.000 0.978 148 D HN 0.083 nan 8.370 nan 0.000 0.456 149 V N -0.142 119.336 119.914 -0.726 0.000 2.626 149 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 149 V C 2.230 177.920 176.094 -0.673 0.000 1.067 149 V CA 1.055 62.822 62.300 -0.887 0.000 1.081 149 V CB -1.180 29.743 31.823 -1.501 0.000 0.686 149 V HN 0.048 nan 8.190 nan 0.000 0.468 150 F N 3.079 122.614 119.950 -0.692 0.000 2.095 150 F HA 0.022 4.549 4.527 -0.001 0.000 0.298 150 F C 2.340 178.237 175.800 0.163 0.000 1.104 150 F CA 1.956 59.892 58.000 -0.106 0.000 1.232 150 F CB -0.739 38.266 39.000 0.008 0.000 0.987 150 F HN 0.186 nan 8.300 nan 0.000 0.475 151 G N 1.051 110.072 108.800 0.368 0.000 2.440 151 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 151 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 151 G C 1.754 176.798 174.900 0.239 0.000 1.154 151 G CA 0.937 46.236 45.100 0.331 0.000 0.767 151 G HN 0.483 nan 8.290 nan 0.000 0.552 152 L N 0.541 121.841 121.223 0.128 0.000 1.994 152 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 152 L C 3.009 179.847 176.870 -0.053 0.000 1.071 152 L CA 1.885 56.775 54.840 0.083 0.000 0.745 152 L CB -0.413 41.589 42.059 -0.094 0.000 0.892 152 L HN 0.237 nan 8.230 nan 0.000 0.431 153 S N -0.704 114.943 115.700 -0.089 0.000 2.383 153 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 153 S C 2.087 176.582 174.600 -0.175 0.000 1.030 153 S CA 1.585 59.707 58.200 -0.131 0.000 1.002 153 S CB -0.222 62.943 63.200 -0.058 0.000 0.829 153 S HN 0.532 nan 8.310 nan 0.000 0.467 154 S N 1.032 116.693 115.700 -0.064 0.000 2.382 154 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 154 S C 2.002 176.591 174.600 -0.018 0.000 1.027 154 S CA 1.175 59.376 58.200 0.001 0.000 0.991 154 S CB -0.354 62.888 63.200 0.070 0.000 0.823 154 S HN 0.562 nan 8.310 nan 0.000 0.469 155 A N 0.970 123.732 122.820 -0.095 0.000 1.929 155 A HA 0.175 4.494 4.320 -0.000 0.000 0.216 155 A C 2.113 179.609 177.584 -0.146 0.000 1.176 155 A CA 0.940 52.835 52.037 -0.235 0.000 0.628 155 A CB -0.591 17.967 19.000 -0.737 0.000 0.816 155 A HN 0.553 nan 8.150 nan 0.000 0.444 156 L N -0.641 120.534 121.223 -0.080 0.000 2.141 156 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 156 L C 2.337 179.319 176.870 0.187 0.000 1.094 156 L CA 0.740 55.612 54.840 0.053 0.000 0.763 156 L CB -0.392 41.743 42.059 0.126 0.000 0.908 156 L HN 0.353 nan 8.230 nan 0.000 0.437 157 L N -0.597 120.695 121.223 0.116 0.000 2.240 157 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 157 L C 2.450 179.502 176.870 0.303 0.000 1.106 157 L CA 0.875 55.836 54.840 0.201 0.000 0.793 157 L CB -0.261 41.814 42.059 0.026 0.000 0.927 157 L HN 0.205 nan 8.230 nan 0.000 0.446 158 K N 0.028 120.526 120.400 0.163 0.000 2.147 158 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 158 K C 2.117 178.790 176.600 0.122 0.000 1.049 158 K CA 1.227 57.594 56.287 0.134 0.000 0.936 158 K CB -0.347 32.184 32.500 0.051 0.000 0.722 158 K HN 0.357 nan 8.250 nan 0.000 0.446 159 G N 0.159 109.004 108.800 0.076 0.000 2.402 159 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 159 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 159 G C 1.197 176.119 174.900 0.036 0.000 1.162 159 G CA 0.562 45.659 45.100 -0.005 0.000 0.777 159 G HN 0.223 nan 8.290 nan 0.000 0.539 160 Y N 1.256 121.653 120.300 0.162 0.000 2.181 160 Y HA -0.031 4.519 4.550 -0.000 0.000 0.288 160 Y C 3.163 179.313 175.900 0.417 0.000 1.146 160 Y CA 1.061 59.332 58.100 0.286 0.000 1.164 160 Y CB -0.098 38.486 38.460 0.206 0.000 0.982 160 Y HN 0.272 nan 8.280 nan 0.000 0.515 161 A N -0.128 123.032 122.820 0.568 0.000 1.898 161 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 161 A C 2.170 179.819 177.584 0.108 0.000 1.181 161 A CA 1.476 53.712 52.037 0.330 0.000 0.620 161 A CB -1.002 18.137 19.000 0.232 0.000 0.819 161 A HN 0.468 nan 8.150 nan 0.000 0.442 162 L N -0.780 120.505 121.223 0.102 0.000 2.093 162 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 162 L C 3.068 179.961 176.870 0.039 0.000 1.085 162 L CA 0.878 55.736 54.840 0.029 0.000 0.755 162 L CB -0.538 41.530 42.059 0.015 0.000 0.904 162 L HN 0.423 nan 8.230 nan 0.000 0.435 163 A N 0.180 123.058 122.820 0.097 0.000 1.940 163 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 163 A C 2.061 179.746 177.584 0.167 0.000 1.176 163 A CA 1.505 53.626 52.037 0.139 0.000 0.631 163 A CB -0.670 18.453 19.000 0.204 0.000 0.814 163 A HN 0.416 nan 8.150 nan 0.000 0.446 164 L N -1.152 120.157 121.223 0.143 0.000 2.627 164 L HA 0.247 4.587 4.340 -0.000 0.000 0.232 164 L C 1.566 178.360 176.870 -0.126 0.000 1.150 164 L CA 0.477 55.323 54.840 0.010 0.000 0.917 164 L CB -0.106 41.985 42.059 0.053 0.000 1.104 164 L HN 0.588 nan 8.230 nan 0.000 0.445 165 G N -0.759 107.975 108.800 -0.109 0.000 2.157 165 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 165 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 165 G C 0.310 175.068 174.900 -0.237 0.000 0.979 165 G CA -0.127 44.879 45.100 -0.157 0.000 0.650 165 G HN 0.165 nan 8.290 nan 0.000 0.529 166 K N 0.991 121.210 120.400 -0.301 0.000 2.132 166 K HA 0.543 4.863 4.320 -0.000 0.000 0.241 166 K C 0.753 177.239 176.600 -0.190 0.000 1.000 166 K CA -0.488 55.567 56.287 -0.387 0.000 0.911 166 K CB 0.762 32.830 32.500 -0.719 0.000 1.093 166 K HN 0.599 nan 8.250 nan 0.000 0.460 167 E N 0.103 120.221 120.200 -0.137 0.000 2.418 167 E HA -0.080 4.270 4.350 -0.000 0.000 0.261 167 E C 0.732 177.328 176.600 -0.006 0.000 1.070 167 E CA 0.306 56.676 56.400 -0.049 0.000 0.931 167 E CB 0.285 29.971 29.700 -0.023 0.000 0.954 167 E HN 0.600 nan 8.360 nan 0.000 0.439 168 E N 2.255 122.462 120.200 0.012 0.000 2.204 168 E HA -0.220 4.129 4.350 -0.000 0.000 0.194 168 E C 0.449 177.091 176.600 0.070 0.000 0.989 168 E CA 0.861 57.287 56.400 0.042 0.000 0.824 168 E CB -0.183 29.538 29.700 0.034 0.000 0.756 168 E HN 0.471 nan 8.360 nan 0.000 0.477 169 N N 0.042 118.768 118.700 0.044 0.000 2.370 169 N HA 0.007 4.747 4.740 -0.000 0.000 0.198 169 N C 0.632 176.111 175.510 -0.052 0.000 1.156 169 N CA 0.042 53.104 53.050 0.021 0.000 0.839 169 N CB -0.098 38.392 38.487 0.005 0.000 0.989 169 N HN 0.232 nan 8.380 nan 0.000 0.468 170 F N 0.602 120.419 119.950 -0.222 0.000 2.102 170 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 170 F C 1.483 176.973 175.800 -0.518 0.000 1.105 170 F CA 1.608 59.358 58.000 -0.417 0.000 1.239 170 F CB -0.146 38.514 39.000 -0.568 0.000 0.991 170 F HN -0.085 nan 8.300 nan 0.000 0.474 171 F N -0.308 119.649 119.950 0.010 0.000 2.262 171 F HA 0.133 4.659 4.527 -0.000 0.000 0.292 171 F C 2.521 178.255 175.800 -0.110 0.000 1.081 171 F CA 0.609 58.560 58.000 -0.082 0.000 1.355 171 F CB -1.122 37.923 39.000 0.075 0.000 1.069 171 F HN -0.006 nan 8.300 nan 0.000 0.506 172 A N 1.362 124.278 122.820 0.160 0.000 1.972 172 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 172 A C 2.221 179.881 177.584 0.127 0.000 1.169 172 A CA 1.746 53.879 52.037 0.160 0.000 0.635 172 A CB -0.913 18.173 19.000 0.143 0.000 0.810 172 A HN 0.484 nan 8.150 nan 0.000 0.446 173 R N -1.353 119.131 120.500 -0.026 0.000 2.241 173 R HA -0.153 4.187 4.340 -0.000 0.000 0.224 173 R C 0.727 177.091 176.300 0.106 0.000 1.101 173 R CA 1.725 57.813 56.100 -0.021 0.000 0.995 173 R CB -0.556 29.675 30.300 -0.114 0.000 0.870 173 R HN 0.539 nan 8.270 nan 0.000 0.463 174 H N -0.802 118.338 119.070 0.118 0.000 2.549 174 H HA 0.158 4.713 4.556 -0.000 0.000 0.279 174 H C -0.954 174.508 175.328 0.223 0.000 1.018 174 H CA -0.659 55.468 56.048 0.132 0.000 1.175 174 H CB 0.090 29.903 29.762 0.085 0.000 1.485 174 H HN 0.134 nan 8.280 nan 0.000 0.543 175 F N 2.505 122.556 119.950 0.169 0.000 2.359 175 F HA 0.384 4.911 4.527 -0.000 0.000 0.370 175 F C -0.581 175.421 175.800 0.336 0.000 1.077 175 F CA -0.962 57.125 58.000 0.146 0.000 1.136 175 F CB 0.261 39.245 39.000 -0.027 0.000 1.387 175 F HN -0.262 nan 8.300 nan 0.000 0.468 176 K N 6.466 127.005 120.400 0.231 0.000 2.371 176 K HA 0.394 4.714 4.320 -0.000 0.000 0.251 176 K C -2.244 174.434 176.600 0.130 0.000 0.934 176 K CA -1.897 54.528 56.287 0.230 0.000 0.798 176 K CB 2.128 34.740 32.500 0.187 0.000 1.204 176 K HN 0.118 nan 8.250 nan 0.000 0.427 177 P HA -0.203 nan 4.420 nan 0.000 0.222 177 P C 0.363 177.680 177.300 0.028 0.000 1.147 177 P CA 1.310 64.275 63.100 -0.226 0.000 0.790 177 P CB 0.115 31.420 31.700 -0.658 0.000 0.780 178 D N -0.900 119.549 120.400 0.081 0.000 2.289 178 D HA -0.128 4.512 4.640 -0.000 0.000 0.207 178 D C 1.086 177.649 176.300 0.439 0.000 0.966 178 D CA 0.856 54.984 54.000 0.215 0.000 0.868 178 D CB -0.459 40.431 40.800 0.151 0.000 0.943 178 D HN 0.144 nan 8.370 nan 0.000 0.514 179 D N -1.222 119.398 120.400 0.366 0.000 2.516 179 D HA 0.008 4.648 4.640 -0.000 0.000 0.241 179 D C 0.218 176.770 176.300 0.421 0.000 1.246 179 D CA -0.225 54.071 54.000 0.493 0.000 0.808 179 D CB -0.789 40.249 40.800 0.397 0.000 1.147 179 D HN 0.048 nan 8.370 nan 0.000 0.527 180 T N 0.806 115.526 114.554 0.276 0.000 2.940 180 T HA 0.218 4.567 4.350 -0.000 0.000 0.309 180 T C 0.952 175.784 174.700 0.220 0.000 1.056 180 T CA -0.106 62.136 62.100 0.237 0.000 1.137 180 T CB 0.390 69.390 68.868 0.219 0.000 0.976 180 T HN 0.147 nan 8.240 nan 0.000 0.547 181 L N 3.838 125.171 121.223 0.185 0.000 2.741 181 L HA 0.384 4.724 4.340 -0.000 0.000 0.237 181 L C 1.461 178.392 176.870 0.103 0.000 1.178 181 L CA -0.602 54.337 54.840 0.165 0.000 0.973 181 L CB -0.528 41.618 42.059 0.146 0.000 1.255 181 L HN 0.723 nan 8.230 nan 0.000 0.498 182 A N 0.566 123.439 122.820 0.088 0.000 2.520 182 A HA 0.359 4.679 4.320 -0.000 0.000 0.235 182 A C 0.545 178.113 177.584 -0.026 0.000 1.065 182 A CA 0.326 52.301 52.037 -0.104 0.000 0.764 182 A CB 0.178 19.021 19.000 -0.263 0.000 1.002 182 A HN 0.367 nan 8.150 nan 0.000 0.502 183 S N 0.278 115.877 115.700 -0.169 0.000 2.548 183 S HA 0.673 5.143 4.470 -0.000 0.000 0.286 183 S C -0.826 173.729 174.600 -0.075 0.000 1.098 183 S CA -0.730 57.452 58.200 -0.029 0.000 0.930 183 S CB 1.470 64.688 63.200 0.030 0.000 1.070 183 S HN 0.851 nan 8.310 nan 0.000 0.480 184 V N 2.082 121.903 119.914 -0.156 0.000 2.472 184 V HA 0.627 4.747 4.120 -0.000 0.000 0.290 184 V C -0.558 175.402 176.094 -0.223 0.000 1.037 184 V CA -0.567 61.624 62.300 -0.181 0.000 0.908 184 V CB 1.518 33.069 31.823 -0.455 0.000 0.985 184 V HN 0.843 nan 8.190 nan 0.000 0.454 185 V N 5.812 125.691 119.914 -0.059 0.000 2.531 185 V HA 0.452 4.572 4.120 -0.000 0.000 0.301 185 V C -0.331 175.816 176.094 0.088 0.000 1.034 185 V CA -0.568 61.711 62.300 -0.035 0.000 0.865 185 V CB 1.887 33.690 31.823 -0.033 0.000 0.995 185 V HN 0.635 nan 8.190 nan 0.000 0.424 186 L N 6.073 127.409 121.223 0.188 0.000 2.287 186 L HA 0.539 4.879 4.340 -0.000 0.000 0.280 186 L C -0.500 176.558 176.870 0.313 0.000 1.055 186 L CA -0.098 54.948 54.840 0.343 0.000 0.863 186 L CB 0.521 42.901 42.059 0.534 0.000 1.245 186 L HN 0.503 nan 8.230 nan 0.000 0.432 187 I N 3.245 123.943 120.570 0.214 0.000 2.353 187 I HA 0.341 4.510 4.170 -0.000 0.000 0.293 187 I C 0.405 176.595 176.117 0.121 0.000 0.992 187 I CA -0.364 60.992 61.300 0.094 0.000 1.268 187 I CB 1.384 39.344 38.000 -0.066 0.000 1.387 187 I HN 0.554 nan 8.210 nan 0.000 0.478 188 R N 6.181 126.754 120.500 0.122 0.000 2.255 188 R HA 0.361 4.701 4.340 -0.000 0.000 0.326 188 R C -1.732 174.532 176.300 -0.060 0.000 0.986 188 R CA -0.474 55.626 56.100 0.001 0.000 0.847 188 R CB 0.717 31.124 30.300 0.178 0.000 1.111 188 R HN 0.512 nan 8.270 nan 0.000 0.452 189 Y N 6.588 126.922 120.300 0.057 0.000 2.478 189 Y HA 0.326 4.876 4.550 -0.001 0.000 0.329 189 Y C -1.834 174.132 175.900 0.110 0.000 0.967 189 Y CA -2.037 56.123 58.100 0.099 0.000 1.255 189 Y CB 1.553 40.068 38.460 0.092 0.000 1.103 189 Y HN 0.521 nan 8.280 nan 0.000 0.497 190 P HA 0.031 nan 4.420 nan 0.000 0.278 190 P C -1.126 176.342 177.300 0.280 0.000 1.258 190 P CA -0.417 62.803 63.100 0.199 0.000 0.811 190 P CB 1.380 33.143 31.700 0.105 0.000 1.063 191 Y N 2.077 122.453 120.300 0.127 0.000 2.319 191 Y HA 0.480 5.030 4.550 -0.000 0.000 0.328 191 Y C -0.791 175.185 175.900 0.127 0.000 1.133 191 Y CA 0.191 58.378 58.100 0.146 0.000 1.265 191 Y CB 0.291 38.798 38.460 0.079 0.000 1.218 191 Y HN 0.153 nan 8.280 nan 0.000 0.508 192 L N 6.876 127.755 121.223 -0.573 0.000 2.543 192 L HA 0.371 4.711 4.340 -0.000 0.000 0.265 192 L C -1.793 174.786 176.870 -0.485 0.000 0.945 192 L CA -0.950 53.573 54.840 -0.528 0.000 0.869 192 L CB 2.182 44.014 42.059 -0.379 0.000 1.294 192 L HN 0.655 nan 8.230 nan 0.000 0.405 193 D N 1.573 121.726 120.400 -0.410 0.000 2.732 193 D HA 0.659 5.299 4.640 -0.000 0.000 0.229 193 D C -2.576 173.687 176.300 -0.061 0.000 1.152 193 D CA -1.610 52.323 54.000 -0.112 0.000 0.854 193 D CB 0.868 41.674 40.800 0.010 0.000 1.590 193 D HN 0.149 nan 8.370 nan 0.000 0.468 194 P HA 0.152 nan 4.420 nan 0.000 0.271 194 P C -0.923 176.382 177.300 0.008 0.000 1.220 194 P CA -0.173 62.932 63.100 0.009 0.000 0.768 194 P CB 0.104 31.809 31.700 0.010 0.000 0.848 195 Y N 5.011 125.306 120.300 -0.010 0.000 2.544 195 Y HA 0.131 4.681 4.550 -0.000 0.000 0.330 195 Y C -1.486 174.409 175.900 -0.008 0.000 1.136 195 Y CA -1.579 56.541 58.100 0.034 0.000 1.417 195 Y CB 0.341 38.923 38.460 0.203 0.000 1.229 195 Y HN 0.356 nan 8.280 nan 0.000 0.532 196 P HA 0.002 nan 4.420 nan 0.000 0.270 196 P C -0.144 177.206 177.300 0.083 0.000 1.242 196 P CA 0.130 63.212 63.100 -0.029 0.000 0.768 196 P CB 1.388 33.019 31.700 -0.114 0.000 0.820 197 E N 3.812 124.029 120.200 0.028 0.000 2.153 197 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 197 E C 1.987 178.573 176.600 -0.023 0.000 0.988 197 E CA 1.585 57.971 56.400 -0.024 0.000 0.811 197 E CB -0.408 29.264 29.700 -0.046 0.000 0.746 197 E HN 0.544 nan 8.360 nan 0.000 0.466 198 A N 0.284 123.105 122.820 0.001 0.000 2.067 198 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 198 A C 2.196 179.801 177.584 0.035 0.000 1.158 198 A CA 1.284 53.325 52.037 0.007 0.000 0.661 198 A CB -0.460 18.546 19.000 0.010 0.000 0.801 198 A HN 0.330 nan 8.150 nan 0.000 0.452 199 A N -0.675 122.190 122.820 0.076 0.000 2.206 199 A HA 0.336 4.655 4.320 -0.000 0.000 0.211 199 A C 0.755 178.430 177.584 0.152 0.000 1.158 199 A CA 0.209 52.339 52.037 0.155 0.000 0.761 199 A CB -0.351 18.790 19.000 0.236 0.000 0.801 199 A HN 0.449 nan 8.150 nan 0.000 0.473 200 I N 0.985 121.564 120.570 0.014 0.000 2.359 200 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 200 I C -0.386 175.690 176.117 -0.069 0.000 0.987 200 I CA -0.744 60.491 61.300 -0.108 0.000 1.225 200 I CB 1.572 39.325 38.000 -0.411 0.000 1.366 200 I HN -0.027 nan 8.210 nan 0.000 0.466 201 K N 4.009 124.391 120.400 -0.031 0.000 2.156 201 K HA 0.567 4.887 4.320 -0.000 0.000 0.250 201 K C -0.565 176.012 176.600 -0.039 0.000 0.955 201 K CA -0.674 55.594 56.287 -0.032 0.000 0.855 201 K CB 1.849 34.337 32.500 -0.021 0.000 1.101 201 K HN 0.433 nan 8.250 nan 0.000 0.434 202 T N 1.034 115.566 114.554 -0.037 0.000 2.779 202 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 202 T C 0.043 174.734 174.700 -0.016 0.000 0.987 202 T CA -0.564 61.517 62.100 -0.032 0.000 0.966 202 T CB 1.471 70.316 68.868 -0.039 0.000 0.933 202 T HN 0.629 nan 8.240 nan 0.000 0.442 203 A N 2.257 125.065 122.820 -0.021 0.000 2.292 203 A HA 0.690 5.010 4.320 -0.000 0.000 0.265 203 A C 1.782 179.361 177.584 -0.008 0.000 1.133 203 A CA 0.108 52.134 52.037 -0.019 0.000 0.807 203 A CB -0.345 18.608 19.000 -0.078 0.000 1.102 203 A HN 0.989 nan 8.150 nan 0.000 0.502 204 A N -0.386 122.435 122.820 0.002 0.000 2.015 204 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 204 A C 1.283 178.867 177.584 0.001 0.000 1.163 204 A CA 1.893 53.934 52.037 0.008 0.000 0.646 204 A CB -0.622 18.387 19.000 0.015 0.000 0.806 204 A HN 0.864 nan 8.150 nan 0.000 0.448 205 D N -2.618 117.778 120.400 -0.007 0.000 2.328 205 D HA 0.307 4.947 4.640 -0.000 0.000 0.226 205 D C 1.135 177.430 176.300 -0.008 0.000 1.066 205 D CA 0.896 54.895 54.000 -0.002 0.000 0.861 205 D CB -0.325 40.480 40.800 0.008 0.000 0.912 205 D HN 0.657 nan 8.370 nan 0.000 0.521 206 G N -0.553 108.239 108.800 -0.014 0.000 2.213 206 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.236 206 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.236 206 G C 0.463 175.354 174.900 -0.014 0.000 0.991 206 G CA 0.160 45.253 45.100 -0.012 0.000 0.629 206 G HN 0.437 nan 8.290 nan 0.000 0.517 207 T N 2.463 117.003 114.554 -0.024 0.000 2.853 207 T HA 0.394 4.744 4.350 -0.000 0.000 0.298 207 T C 0.636 175.334 174.700 -0.004 0.000 0.978 207 T CA 0.376 62.466 62.100 -0.016 0.000 1.152 207 T CB 0.883 69.719 68.868 -0.054 0.000 0.914 207 T HN 0.415 nan 8.240 nan 0.000 0.539 208 K N 3.170 123.590 120.400 0.034 0.000 2.412 208 K HA 0.352 4.672 4.320 -0.000 0.000 0.281 208 K C -0.281 176.384 176.600 0.108 0.000 1.027 208 K CA 0.035 56.351 56.287 0.049 0.000 0.989 208 K CB 0.327 32.866 32.500 0.065 0.000 0.935 208 K HN 0.455 nan 8.250 nan 0.000 0.475 209 L N 1.440 122.711 121.223 0.081 0.000 2.370 209 L HA 0.279 4.619 4.340 -0.000 0.000 0.266 209 L C 0.580 177.552 176.870 0.171 0.000 1.002 209 L CA -0.613 54.295 54.840 0.114 0.000 0.818 209 L CB 2.235 44.330 42.059 0.060 0.000 1.325 209 L HN 0.635 nan 8.230 nan 0.000 0.418 210 S N 1.063 116.896 115.700 0.221 0.000 2.486 210 S HA 0.205 4.675 4.470 -0.000 0.000 0.220 210 S C -0.291 174.548 174.600 0.397 0.000 1.011 210 S CA 0.425 58.813 58.200 0.314 0.000 0.921 210 S CB 0.196 63.584 63.200 0.313 0.000 0.785 210 S HN 0.437 nan 8.310 nan 0.000 0.517 211 F N 1.690 121.707 119.950 0.111 0.000 2.604 211 F HA 0.377 4.904 4.527 0.000 0.000 0.316 211 F C -0.771 175.063 175.800 0.058 0.000 1.136 211 F CA -0.903 57.144 58.000 0.078 0.000 0.989 211 F CB 1.239 40.294 39.000 0.093 0.000 1.258 211 F HN -0.148 nan 8.300 nan 0.000 0.451 212 E N 4.472 124.437 120.200 -0.392 0.000 2.369 212 E HA 0.086 4.436 4.350 -0.000 0.000 0.255 212 E C -0.593 176.003 176.600 -0.007 0.000 1.172 212 E CA -0.548 55.747 56.400 -0.175 0.000 0.932 212 E CB 0.456 29.994 29.700 -0.270 0.000 1.040 212 E HN 0.578 nan 8.360 nan 0.000 0.454 213 W N 2.740 124.063 121.300 0.037 0.000 2.274 213 W HA 0.045 4.705 4.660 -0.000 0.000 0.345 213 W C -0.321 176.313 176.519 0.191 0.000 1.265 213 W CA 0.145 57.580 57.345 0.150 0.000 1.293 213 W CB -0.197 29.365 29.460 0.169 0.000 1.175 213 W HN 0.657 nan 8.180 nan 0.000 0.577 214 H N -0.731 118.475 119.070 0.227 0.000 2.969 214 H HA 0.357 4.913 4.556 -0.000 0.000 0.304 214 H C -1.768 173.690 175.328 0.216 0.000 1.400 214 H CA -0.908 55.159 56.048 0.031 0.000 1.182 214 H CB 0.535 30.272 29.762 -0.041 0.000 1.865 214 H HN 0.579 nan 8.280 nan 0.000 0.512 215 E N 0.988 121.274 120.200 0.144 0.000 2.202 215 E HA 0.228 4.578 4.350 -0.000 0.000 0.272 215 E C -0.904 175.844 176.600 0.246 0.000 0.951 215 E CA -1.016 55.481 56.400 0.161 0.000 0.813 215 E CB 1.567 31.381 29.700 0.191 0.000 1.151 215 E HN 0.368 nan 8.360 nan 0.000 0.398 216 D N 1.087 121.674 120.400 0.311 0.000 2.414 216 D HA 0.055 4.694 4.640 -0.000 0.000 0.242 216 D C -0.538 175.885 176.300 0.205 0.000 1.129 216 D CA -0.045 54.150 54.000 0.325 0.000 0.885 216 D CB 1.049 42.057 40.800 0.347 0.000 1.198 216 D HN 0.014 nan 8.370 nan 0.000 0.437 217 V N 2.559 122.524 119.914 0.084 0.000 2.322 217 V HA 0.423 4.543 4.120 -0.000 0.000 0.258 217 V C 0.180 176.341 176.094 0.111 0.000 1.074 217 V CA -0.044 62.273 62.300 0.028 0.000 0.909 217 V CB -0.496 31.196 31.823 -0.219 0.000 1.090 217 V HN 0.720 nan 8.190 nan 0.000 0.486 218 S N 3.470 119.375 115.700 0.341 0.000 2.645 218 S HA 0.401 4.871 4.470 -0.000 0.000 0.268 218 S C -0.280 174.482 174.600 0.271 0.000 1.110 218 S CA -0.605 57.787 58.200 0.319 0.000 0.823 218 S CB 1.552 64.891 63.200 0.232 0.000 1.091 218 S HN 0.291 nan 8.310 nan 0.000 0.466 219 L N 1.255 122.570 121.223 0.154 0.000 1.993 219 L HA 0.515 4.855 4.340 -0.000 0.000 0.206 219 L C 0.667 177.426 176.870 -0.184 0.000 1.074 219 L CA 1.880 56.717 54.840 -0.006 0.000 0.746 219 L CB -0.600 41.371 42.059 -0.147 0.000 0.896 219 L HN 0.851 nan 8.230 nan 0.000 0.435 220 I N -4.776 115.644 120.570 -0.250 0.000 3.145 220 I HA 0.510 4.680 4.170 -0.000 0.000 0.313 220 I C -0.883 175.152 176.117 -0.136 0.000 1.122 220 I CA -0.646 60.497 61.300 -0.260 0.000 0.987 220 I CB 2.019 39.780 38.000 -0.399 0.000 1.236 220 I HN -0.201 nan 8.210 nan 0.000 0.453 221 T N 2.502 116.989 114.554 -0.112 0.000 2.824 221 T HA 0.572 4.922 4.350 -0.000 0.000 0.282 221 T C -0.689 173.950 174.700 -0.101 0.000 0.993 221 T CA -0.453 61.605 62.100 -0.070 0.000 0.967 221 T CB 1.916 70.812 68.868 0.048 0.000 0.960 221 T HN 0.426 nan 8.240 nan 0.000 0.441 222 V N 4.602 124.479 119.914 -0.061 0.000 2.325 222 V HA 0.502 4.622 4.120 -0.000 0.000 0.280 222 V C -0.822 175.379 176.094 0.179 0.000 1.016 222 V CA -0.745 61.571 62.300 0.027 0.000 0.818 222 V CB 1.119 32.947 31.823 0.009 0.000 1.019 222 V HN 0.672 nan 8.190 nan 0.000 0.434 223 L N 5.955 127.314 121.223 0.226 0.000 2.349 223 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 223 L C -1.066 175.907 176.870 0.173 0.000 0.996 223 L CA -0.434 54.520 54.840 0.190 0.000 0.825 223 L CB 1.500 43.600 42.059 0.068 0.000 1.243 223 L HN 0.603 nan 8.230 nan 0.000 0.412 224 Y N 4.415 124.718 120.300 0.004 0.000 2.323 224 Y HA 0.631 5.181 4.550 0.000 0.000 0.331 224 Y C -0.605 175.260 175.900 -0.058 0.000 1.092 224 Y CA -0.030 57.940 58.100 -0.217 0.000 1.150 224 Y CB 1.026 39.302 38.460 -0.306 0.000 1.200 224 Y HN 0.667 nan 8.280 nan 0.000 0.472 225 Q N 3.344 122.612 119.800 -0.887 0.000 2.389 225 Q HA 0.384 4.724 4.340 -0.000 0.000 0.277 225 Q C -0.796 174.722 176.000 -0.803 0.000 1.082 225 Q CA -1.069 54.400 55.803 -0.557 0.000 0.810 225 Q CB 2.413 31.012 28.738 -0.232 0.000 1.374 225 Q HN 0.861 nan 8.270 nan 0.000 0.422 226 S N 1.267 116.751 115.700 -0.359 0.000 2.587 226 S HA -0.032 4.438 4.470 -0.000 0.000 0.260 226 S C 0.816 175.307 174.600 -0.182 0.000 1.353 226 S CA -0.371 57.712 58.200 -0.196 0.000 0.995 226 S CB 0.147 63.323 63.200 -0.041 0.000 0.912 226 S HN 0.815 nan 8.310 nan 0.000 0.568 227 N N -0.492 118.138 118.700 -0.117 0.000 2.466 227 N HA -0.001 4.739 4.740 -0.000 0.000 0.211 227 N C -0.583 174.872 175.510 -0.092 0.000 1.256 227 N CA -0.102 52.883 53.050 -0.108 0.000 0.840 227 N CB -0.710 37.728 38.487 -0.082 0.000 1.079 227 N HN 0.288 nan 8.380 nan 0.000 0.466 228 V N 1.023 120.881 119.914 -0.093 0.000 2.406 228 V HA 0.125 4.245 4.120 -0.000 0.000 0.272 228 V C 0.507 176.541 176.094 -0.100 0.000 1.043 228 V CA -0.757 61.486 62.300 -0.093 0.000 0.915 228 V CB 1.275 33.042 31.823 -0.093 0.000 0.988 228 V HN 0.325 nan 8.190 nan 0.000 0.466 229 Q N 4.171 123.915 119.800 -0.093 0.000 2.297 229 Q HA 0.120 4.460 4.340 -0.000 0.000 0.267 229 Q C 0.382 176.321 176.000 -0.101 0.000 1.006 229 Q CA 0.599 56.352 55.803 -0.084 0.000 0.896 229 Q CB 0.854 29.552 28.738 -0.068 0.000 1.186 229 Q HN 1.061 nan 8.270 nan 0.000 0.392 230 N N 2.561 121.204 118.700 -0.095 0.000 2.011 230 N HA 0.083 4.822 4.740 -0.000 0.000 0.254 230 N C -0.537 174.932 175.510 -0.068 0.000 1.205 230 N CA -0.229 52.757 53.050 -0.107 0.000 0.783 230 N CB -0.003 38.383 38.487 -0.167 0.000 1.472 230 N HN 0.314 nan 8.380 nan 0.000 0.524 231 L N 1.593 122.780 121.223 -0.060 0.000 2.371 231 L HA 0.404 4.743 4.340 -0.000 0.000 0.272 231 L C -0.323 176.522 176.870 -0.042 0.000 1.124 231 L CA -0.307 54.511 54.840 -0.037 0.000 0.816 231 L CB 1.320 43.333 42.059 -0.076 0.000 1.129 231 L HN 0.278 nan 8.230 nan 0.000 0.448 232 Q N 2.348 122.169 119.800 0.034 0.000 2.353 232 Q HA 0.558 4.898 4.340 -0.000 0.000 0.268 232 Q C -1.240 174.884 176.000 0.207 0.000 1.045 232 Q CA -0.806 55.057 55.803 0.100 0.000 0.811 232 Q CB 3.129 31.957 28.738 0.150 0.000 1.305 232 Q HN 0.394 nan 8.270 nan 0.000 0.447 233 V N 0.462 120.450 119.914 0.122 0.000 2.612 233 V HA 0.349 4.469 4.120 -0.000 0.000 0.301 233 V C -0.121 175.978 176.094 0.007 0.000 1.046 233 V CA -0.901 61.486 62.300 0.146 0.000 0.946 233 V CB 1.585 33.442 31.823 0.058 0.000 1.003 233 V HN 0.754 nan 8.190 nan 0.000 0.459 234 E N 2.247 122.310 120.200 -0.228 0.000 2.229 234 E HA 0.503 4.852 4.350 -0.000 0.000 0.283 234 E C -0.169 176.256 176.600 -0.291 0.000 1.030 234 E CA -0.267 55.715 56.400 -0.696 0.000 0.836 234 E CB 1.119 30.310 29.700 -0.849 0.000 1.068 234 E HN 0.996 nan 8.360 nan 0.000 0.401 235 T N 0.404 114.806 114.554 -0.253 0.000 2.910 235 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 235 T C 1.128 175.748 174.700 -0.133 0.000 1.050 235 T CA -0.172 61.847 62.100 -0.135 0.000 1.011 235 T CB 1.417 70.241 68.868 -0.073 0.000 1.195 235 T HN 0.372 nan 8.240 nan 0.000 0.540 236 A N 0.588 123.355 122.820 -0.088 0.000 1.958 236 A HA 0.096 4.416 4.320 -0.000 0.000 0.221 236 A C 2.328 179.873 177.584 -0.065 0.000 1.178 236 A CA 2.207 54.200 52.037 -0.072 0.000 0.642 236 A CB -1.461 17.509 19.000 -0.050 0.000 0.816 236 A HN 1.425 nan 8.150 nan 0.000 0.453 237 A N -1.969 120.817 122.820 -0.057 0.000 2.275 237 A HA 0.498 4.818 4.320 -0.000 0.000 0.212 237 A C 1.283 178.844 177.584 -0.038 0.000 1.201 237 A CA 1.231 53.244 52.037 -0.039 0.000 0.843 237 A CB -0.882 18.104 19.000 -0.025 0.000 0.873 237 A HN 2.137 nan 8.150 nan 0.000 0.492 238 G N -1.817 106.937 108.800 -0.077 0.000 2.422 238 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.607 238 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.607 238 G C -0.740 174.107 174.900 -0.088 0.000 1.270 238 G CA -0.779 44.283 45.100 -0.063 0.000 0.992 238 G HN 0.239 nan 8.290 nan 0.000 0.499 239 Y N 1.760 122.054 120.300 -0.010 0.000 2.359 239 Y HA 0.499 5.049 4.550 -0.000 0.000 0.330 239 Y C 1.334 177.232 175.900 -0.004 0.000 1.143 239 Y CA 0.527 58.627 58.100 -0.000 0.000 1.318 239 Y CB 1.007 39.472 38.460 0.008 0.000 1.234 239 Y HN 0.520 nan 8.280 nan 0.000 0.522 240 Q N 1.840 121.722 119.800 0.135 0.000 2.387 240 Q HA 0.298 4.637 4.340 -0.000 0.000 0.273 240 Q C -1.448 174.580 176.000 0.045 0.000 1.089 240 Q CA -1.307 54.535 55.803 0.066 0.000 0.824 240 Q CB 1.959 30.709 28.738 0.020 0.000 1.367 240 Q HN 0.523 nan 8.270 nan 0.000 0.443 241 D N 1.654 122.064 120.400 0.017 0.000 2.312 241 D HA 0.241 4.880 4.640 -0.000 0.000 0.252 241 D C -0.476 175.799 176.300 -0.041 0.000 1.150 241 D CA 0.123 54.117 54.000 -0.009 0.000 0.870 241 D CB 0.825 41.620 40.800 -0.007 0.000 1.153 241 D HN 0.333 nan 8.370 nan 0.000 0.457 242 I N 2.682 123.201 120.570 -0.086 0.000 2.312 242 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 242 I C 1.202 177.300 176.117 -0.031 0.000 1.031 242 I CA -0.567 60.667 61.300 -0.110 0.000 1.293 242 I CB 0.622 38.451 38.000 -0.286 0.000 1.403 242 I HN 0.307 nan 8.210 nan 0.000 0.484 243 E N 6.929 127.146 120.200 0.029 0.000 2.383 243 E HA 0.424 4.773 4.350 -0.000 0.000 0.264 243 E C -0.527 176.126 176.600 0.088 0.000 1.050 243 E CA -0.760 55.662 56.400 0.036 0.000 0.896 243 E CB 1.245 30.958 29.700 0.022 0.000 0.982 243 E HN 0.623 nan 8.360 nan 0.000 0.424 244 A N 2.726 125.549 122.820 0.004 0.000 2.322 244 A HA 0.260 4.580 4.320 -0.000 0.000 0.269 244 A C -0.337 177.148 177.584 -0.164 0.000 1.094 244 A CA -0.303 51.718 52.037 -0.027 0.000 0.807 244 A CB 0.751 19.703 19.000 -0.080 0.000 1.047 244 A HN 0.748 nan 8.150 nan 0.000 0.487 245 D N 0.922 121.152 120.400 -0.283 0.000 2.318 245 D HA 0.131 4.771 4.640 -0.000 0.000 0.233 245 D C -0.531 175.586 176.300 -0.305 0.000 1.348 245 D CA -0.326 53.416 54.000 -0.430 0.000 0.983 245 D CB 0.741 40.986 40.800 -0.924 0.000 1.416 245 D HN 0.496 nan 8.370 nan 0.000 0.558 246 D N 1.194 121.471 120.400 -0.204 0.000 2.371 246 D HA -0.107 4.533 4.640 -0.000 0.000 0.234 246 D C 1.320 177.652 176.300 0.052 0.000 1.049 246 D CA 0.629 54.535 54.000 -0.158 0.000 0.907 246 D CB -0.195 40.554 40.800 -0.084 0.000 0.891 246 D HN 0.313 nan 8.370 nan 0.000 0.531 247 T N -4.446 110.112 114.554 0.007 0.000 3.060 247 T HA 0.351 4.701 4.350 -0.000 0.000 0.249 247 T C 0.989 175.828 174.700 0.232 0.000 1.079 247 T CA -0.014 62.163 62.100 0.127 0.000 1.013 247 T CB 0.312 69.229 68.868 0.081 0.000 0.975 247 T HN 0.156 nan 8.240 nan 0.000 0.518 248 G N -0.563 108.274 108.800 0.062 0.000 2.685 248 G HA2 0.605 4.564 3.960 -0.000 0.000 0.298 248 G HA3 0.605 4.564 3.960 -0.000 0.000 0.298 248 G C -1.902 173.003 174.900 0.008 0.000 1.277 248 G CA -1.092 44.073 45.100 0.108 0.000 0.986 248 G HN 0.279 nan 8.290 nan 0.000 0.487 249 Y N -0.271 120.083 120.300 0.091 0.000 2.328 249 Y HA 0.410 4.960 4.550 -0.001 0.000 0.337 249 Y C 0.153 176.056 175.900 0.005 0.000 0.966 249 Y CA -0.565 57.558 58.100 0.039 0.000 1.136 249 Y CB 2.019 40.421 38.460 -0.097 0.000 1.170 249 Y HN 0.416 nan 8.280 nan 0.000 0.470 250 L N 5.692 126.924 121.223 0.015 0.000 2.367 250 L HA 0.400 4.740 4.340 -0.000 0.000 0.275 250 L C -1.005 175.716 176.870 -0.247 0.000 1.129 250 L CA 0.053 54.685 54.840 -0.347 0.000 0.839 250 L CB -0.023 41.843 42.059 -0.323 0.000 1.133 250 L HN 0.383 nan 8.230 nan 0.000 0.453 251 I N 5.441 125.706 120.570 -0.509 0.000 2.646 251 I HA 0.532 4.702 4.170 -0.000 0.000 0.299 251 I C -0.504 175.269 176.117 -0.573 0.000 1.036 251 I CA -0.555 60.401 61.300 -0.574 0.000 1.074 251 I CB 1.678 39.051 38.000 -1.044 0.000 1.258 251 I HN 0.835 nan 8.210 nan 0.000 0.430 252 N N 3.167 121.599 118.700 -0.445 0.000 2.710 252 N HA 0.270 5.010 4.740 -0.000 0.000 0.257 252 N C -1.513 173.797 175.510 -0.334 0.000 1.327 252 N CA -0.431 52.292 53.050 -0.545 0.000 0.861 252 N CB 1.615 39.394 38.487 -1.180 0.000 1.532 252 N HN 0.432 nan 8.380 nan 0.000 0.499 253 C N 0.412 119.538 119.300 -0.289 0.000 2.605 253 C HA 0.689 5.149 4.460 -0.000 0.000 0.404 253 C C 1.542 176.452 174.990 -0.133 0.000 1.284 253 C CA 0.222 59.111 59.018 -0.214 0.000 2.199 253 C CB 0.148 27.811 27.740 -0.128 0.000 2.647 253 C HN 0.743 nan 8.230 nan 0.000 0.604 254 G N 0.965 109.735 108.800 -0.049 0.000 2.557 254 G HA2 0.416 4.376 3.960 -0.000 0.000 0.302 254 G HA3 0.416 4.376 3.960 -0.000 0.000 0.302 254 G C 0.898 175.863 174.900 0.110 0.000 1.311 254 G CA 0.316 45.462 45.100 0.077 0.000 1.030 254 G HN 0.849 nan 8.290 nan 0.000 0.509 255 S N -1.712 114.113 115.700 0.207 0.000 2.474 255 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 255 S C 1.839 176.510 174.600 0.119 0.000 0.997 255 S CA 0.972 59.291 58.200 0.198 0.000 0.949 255 S CB -0.406 62.956 63.200 0.269 0.000 0.766 255 S HN 0.550 nan 8.310 nan 0.000 0.517 256 Y N 1.365 121.591 120.300 -0.123 0.000 2.314 256 Y HA 0.132 4.682 4.550 -0.000 0.000 0.293 256 Y C 2.356 178.196 175.900 -0.099 0.000 1.129 256 Y CA 1.313 59.194 58.100 -0.366 0.000 1.201 256 Y CB -0.287 37.788 38.460 -0.643 0.000 0.999 256 Y HN 0.322 nan 8.280 nan 0.000 0.541 257 M N -0.046 119.561 119.600 0.012 0.000 2.229 257 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 257 M C 2.094 178.352 176.300 -0.069 0.000 1.063 257 M CA 1.884 57.149 55.300 -0.058 0.000 1.114 257 M CB -0.509 32.025 32.600 -0.111 0.000 1.387 257 M HN 0.220 nan 8.290 nan 0.000 0.420 258 A N -1.339 121.462 122.820 -0.030 0.000 1.897 258 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 258 A C 2.025 179.562 177.584 -0.079 0.000 1.181 258 A CA 1.904 53.928 52.037 -0.022 0.000 0.620 258 A CB -1.185 17.831 19.000 0.027 0.000 0.821 258 A HN 0.733 nan 8.150 nan 0.000 0.443 259 H N 0.426 119.374 119.070 -0.205 0.000 2.265 259 H HA -0.098 4.457 4.556 -0.000 0.000 0.295 259 H C 1.648 176.776 175.328 -0.333 0.000 1.084 259 H CA 2.209 58.088 56.048 -0.282 0.000 1.261 259 H CB -0.492 29.007 29.762 -0.438 0.000 1.360 259 H HN 0.323 nan 8.280 nan 0.000 0.487 260 L N -0.036 120.787 121.223 -0.667 0.000 2.187 260 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 260 L C 1.832 178.228 176.870 -0.790 0.000 1.100 260 L CA 1.761 56.233 54.840 -0.614 0.000 0.765 260 L CB -0.500 41.469 42.059 -0.151 0.000 0.904 260 L HN 0.588 nan 8.230 nan 0.000 0.437 261 T N -5.053 109.147 114.554 -0.590 0.000 3.176 261 T HA 0.112 4.462 4.350 -0.000 0.000 0.263 261 T C 0.809 175.310 174.700 -0.332 0.000 1.021 261 T CA -0.391 61.336 62.100 -0.621 0.000 0.905 261 T CB -0.100 68.550 68.868 -0.363 0.000 1.057 261 T HN 0.215 nan 8.240 nan 0.000 0.558 262 N N 2.460 120.988 118.700 -0.287 0.000 2.727 262 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 262 N C 0.244 175.725 175.510 -0.048 0.000 1.048 262 N CA 1.048 54.011 53.050 -0.144 0.000 0.714 262 N CB -1.919 36.490 38.487 -0.130 0.000 0.959 262 N HN 0.698 nan 8.380 nan 0.000 0.544 263 N N -2.538 116.141 118.700 -0.036 0.000 2.828 263 N HA -0.277 4.463 4.740 -0.000 0.000 0.248 263 N C 0.564 176.102 175.510 0.046 0.000 1.044 263 N CA 1.335 54.392 53.050 0.012 0.000 0.851 263 N CB -1.575 36.919 38.487 0.012 0.000 1.136 263 N HN 0.624 nan 8.380 nan 0.000 0.572 264 Y N -0.070 120.187 120.300 -0.071 0.000 2.184 264 Y HA 0.074 4.624 4.550 -0.000 0.000 0.290 264 Y C 0.359 176.338 175.900 0.131 0.000 1.129 264 Y CA 1.636 59.712 58.100 -0.040 0.000 1.144 264 Y CB 0.022 38.382 38.460 -0.168 0.000 0.995 264 Y HN 0.284 nan 8.280 nan 0.000 0.513 265 Y N 2.595 122.922 120.300 0.045 0.000 2.518 265 Y HA 0.233 4.783 4.550 -0.000 0.000 0.344 265 Y C 0.135 176.012 175.900 -0.039 0.000 0.982 265 Y CA -1.262 56.829 58.100 -0.015 0.000 1.234 265 Y CB 0.318 38.828 38.460 0.084 0.000 1.114 265 Y HN -0.125 nan 8.280 nan 0.000 0.515 266 K N 2.040 122.494 120.400 0.090 0.000 2.258 266 K HA 0.357 4.677 4.320 -0.000 0.000 0.264 266 K C -0.057 176.551 176.600 0.013 0.000 1.007 266 K CA -0.404 55.904 56.287 0.034 0.000 0.941 266 K CB 0.685 33.186 32.500 0.003 0.000 0.966 266 K HN 0.647 nan 8.250 nan 0.000 0.480 267 A N 4.670 127.505 122.820 0.024 0.000 2.343 267 A HA 0.246 4.566 4.320 -0.000 0.000 0.305 267 A C -2.137 175.463 177.584 0.027 0.000 1.308 267 A CA -1.511 50.534 52.037 0.013 0.000 0.949 267 A CB -0.390 18.650 19.000 0.067 0.000 1.148 267 A HN 0.420 nan 8.150 nan 0.000 0.545 268 P HA 0.164 nan 4.420 nan 0.000 0.268 268 P C -0.464 176.970 177.300 0.223 0.000 1.204 268 P CA 0.178 63.300 63.100 0.037 0.000 0.768 268 P CB 0.705 32.374 31.700 -0.051 0.000 0.842 269 I N 5.145 125.855 120.570 0.234 0.000 2.441 269 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 269 I C 1.150 177.528 176.117 0.436 0.000 1.049 269 I CA 0.153 61.642 61.300 0.315 0.000 1.381 269 I CB 0.208 38.329 38.000 0.202 0.000 1.409 269 I HN 0.530 nan 8.210 nan 0.000 0.523 270 H N 6.153 125.355 119.070 0.221 0.000 2.966 270 H HA 0.806 5.361 4.556 -0.000 0.000 0.330 270 H C -1.243 174.299 175.328 0.357 0.000 1.292 270 H CA -1.351 54.875 56.048 0.296 0.000 1.127 270 H CB 1.465 31.404 29.762 0.294 0.000 1.863 270 H HN 0.647 nan 8.280 nan 0.000 0.543 271 R N -0.223 120.477 120.500 0.333 0.000 2.747 271 R HA 0.654 4.994 4.340 -0.000 0.000 0.272 271 R C -1.972 174.468 176.300 0.232 0.000 1.032 271 R CA -1.085 55.197 56.100 0.304 0.000 0.896 271 R CB 1.416 31.835 30.300 0.199 0.000 1.253 271 R HN 0.267 nan 8.270 nan 0.000 0.461 272 V N 1.837 121.878 119.914 0.212 0.000 2.407 272 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 272 V C -0.072 176.053 176.094 0.053 0.000 1.018 272 V CA -0.938 61.424 62.300 0.104 0.000 0.842 272 V CB 1.451 33.334 31.823 0.099 0.000 0.996 272 V HN 0.601 nan 8.190 nan 0.000 0.426 273 K N 2.909 123.310 120.400 0.001 0.000 2.380 273 K HA 0.045 4.365 4.320 -0.000 0.000 0.267 273 K C -0.339 176.267 176.600 0.010 0.000 0.990 273 K CA -0.166 56.126 56.287 0.008 0.000 0.946 273 K CB 0.947 33.429 32.500 -0.030 0.000 0.937 273 K HN 0.711 nan 8.250 nan 0.000 0.491 274 W N 3.961 125.196 121.300 -0.108 0.000 2.345 274 W HA 0.330 4.990 4.660 0.000 0.000 0.308 274 W C -1.111 175.309 176.519 -0.165 0.000 1.273 274 W CA -0.465 56.789 57.345 -0.152 0.000 1.243 274 W CB 0.558 29.912 29.460 -0.176 0.000 1.260 274 W HN 0.158 nan 8.180 nan 0.000 0.509 275 V N 8.598 128.015 119.914 -0.828 0.000 2.623 275 V HA 0.295 4.415 4.120 -0.000 0.000 0.304 275 V C -0.868 174.644 176.094 -0.971 0.000 1.054 275 V CA -0.939 60.782 62.300 -0.966 0.000 0.882 275 V CB 1.787 33.339 31.823 -0.452 0.000 1.002 275 V HN 0.567 nan 8.190 nan 0.000 0.424 276 N N 5.295 123.349 118.700 -1.075 0.000 2.895 276 N HA 0.628 5.368 4.740 -0.000 0.000 0.277 276 N C -0.444 175.064 175.510 -0.005 0.000 1.185 276 N CA 0.737 53.509 53.050 -0.463 0.000 1.106 276 N CB 0.400 38.729 38.487 -0.264 0.000 1.422 276 N HN 1.040 nan 8.380 nan 0.000 0.521 277 A N 1.433 124.281 122.820 0.047 0.000 2.589 277 A HA 0.383 4.703 4.320 -0.000 0.000 0.296 277 A C -0.875 176.780 177.584 0.119 0.000 1.062 277 A CA -0.790 51.301 52.037 0.089 0.000 0.686 277 A CB 0.946 19.918 19.000 -0.047 0.000 1.282 277 A HN 0.378 nan 8.150 nan 0.000 0.404 278 E N 1.252 121.521 120.200 0.114 0.000 2.324 278 E HA 0.503 4.852 4.350 -0.000 0.000 0.271 278 E C 0.220 176.852 176.600 0.054 0.000 1.028 278 E CA 0.353 56.816 56.400 0.104 0.000 0.890 278 E CB 0.210 29.954 29.700 0.073 0.000 1.004 278 E HN 0.647 nan 8.360 nan 0.000 0.431 279 R N 2.312 122.857 120.500 0.075 0.000 2.728 279 R HA 0.432 4.772 4.340 -0.000 0.000 0.274 279 R C -1.101 175.247 176.300 0.080 0.000 1.030 279 R CA -1.019 55.114 56.100 0.056 0.000 0.876 279 R CB 0.995 31.314 30.300 0.032 0.000 1.259 279 R HN 0.417 nan 8.270 nan 0.000 0.468 280 Q N 0.676 120.518 119.800 0.071 0.000 2.356 280 Q HA 0.440 4.779 4.340 -0.000 0.000 0.270 280 Q C -1.372 174.709 176.000 0.136 0.000 1.058 280 Q CA -0.992 54.863 55.803 0.086 0.000 0.802 280 Q CB 2.665 31.461 28.738 0.096 0.000 1.303 280 Q HN 0.583 nan 8.270 nan 0.000 0.444 281 S N 3.191 119.002 115.700 0.186 0.000 2.659 281 S HA 0.551 5.021 4.470 -0.000 0.000 0.312 281 S C -1.109 173.594 174.600 0.172 0.000 1.114 281 S CA -0.575 57.732 58.200 0.179 0.000 1.063 281 S CB 0.295 63.658 63.200 0.272 0.000 0.996 281 S HN 0.553 nan 8.310 nan 0.000 0.478 282 L N 6.957 128.296 121.223 0.193 0.000 2.445 282 L HA 0.459 4.799 4.340 -0.000 0.000 0.252 282 L C -2.377 174.587 176.870 0.156 0.000 1.105 282 L CA -1.797 53.160 54.840 0.196 0.000 0.943 282 L CB 1.392 43.599 42.059 0.247 0.000 1.277 282 L HN 0.441 nan 8.230 nan 0.000 0.465 283 P HA 0.147 nan 4.420 nan 0.000 0.278 283 P C -1.077 176.104 177.300 -0.198 0.000 1.238 283 P CA -0.256 62.716 63.100 -0.212 0.000 0.794 283 P CB 1.327 32.680 31.700 -0.579 0.000 0.955 284 F N 3.298 123.027 119.950 -0.368 0.000 2.375 284 F HA 0.459 4.986 4.527 0.001 0.000 0.361 284 F C -0.961 174.576 175.800 -0.439 0.000 1.117 284 F CA -1.305 56.479 58.000 -0.359 0.000 1.037 284 F CB 0.423 39.273 39.000 -0.249 0.000 1.192 284 F HN 0.088 nan 8.300 nan 0.000 0.452 285 F N 6.092 125.795 119.950 -0.411 0.000 2.438 285 F HA 0.333 4.860 4.527 0.000 0.000 0.360 285 F C 0.104 175.521 175.800 -0.639 0.000 1.118 285 F CA -0.800 56.978 58.000 -0.371 0.000 1.164 285 F CB 0.739 39.627 39.000 -0.186 0.000 1.131 285 F HN 0.054 nan 8.300 nan 0.000 0.527 286 V N 5.160 124.852 119.914 -0.369 0.000 2.387 286 V HA 0.151 4.271 4.120 -0.000 0.000 0.260 286 V C -0.143 175.776 176.094 -0.292 0.000 1.054 286 V CA -0.304 61.709 62.300 -0.477 0.000 0.967 286 V CB -0.190 31.296 31.823 -0.561 0.000 1.036 286 V HN 0.652 nan 8.190 nan 0.000 0.481 287 N N 4.497 123.066 118.700 -0.219 0.000 2.272 287 N HA 0.650 5.390 4.740 -0.000 0.000 0.305 287 N C -0.458 174.824 175.510 -0.381 0.000 1.103 287 N CA -0.631 52.209 53.050 -0.350 0.000 0.791 287 N CB 2.536 41.000 38.487 -0.039 0.000 1.356 287 N HN 0.349 nan 8.380 nan 0.000 0.486 288 L N -0.172 120.455 121.223 -0.994 0.000 2.657 288 L HA 0.596 4.936 4.340 -0.000 0.000 0.240 288 L C 1.538 178.299 176.870 -0.183 0.000 1.151 288 L CA -0.999 53.582 54.840 -0.431 0.000 0.831 288 L CB 0.199 41.985 42.059 -0.455 0.000 1.539 288 L HN 0.455 nan 8.230 nan 0.000 0.511 289 G N -1.809 107.021 108.800 0.050 0.000 2.572 289 G HA2 0.064 4.023 3.960 -0.000 0.000 0.261 289 G HA3 0.064 4.023 3.960 -0.000 0.000 0.261 289 G C 0.094 175.148 174.900 0.257 0.000 1.197 289 G CA -0.145 45.079 45.100 0.206 0.000 0.870 289 G HN 0.594 nan 8.290 nan 0.000 0.548 290 Y N 0.417 120.860 120.300 0.238 0.000 2.193 290 Y HA -0.224 4.326 4.550 -0.000 0.000 0.285 290 Y C 2.210 178.227 175.900 0.195 0.000 1.166 290 Y CA 2.537 60.791 58.100 0.257 0.000 1.181 290 Y CB 0.372 39.038 38.460 0.344 0.000 0.976 290 Y HN 0.550 nan 8.280 nan 0.000 0.520 291 D N -1.457 119.081 120.400 0.230 0.000 2.402 291 D HA 0.077 4.717 4.640 -0.000 0.000 0.216 291 D C 0.303 176.640 176.300 0.062 0.000 1.128 291 D CA 0.147 54.216 54.000 0.114 0.000 0.833 291 D CB -0.591 40.310 40.800 0.167 0.000 0.971 291 D HN 0.128 nan 8.370 nan 0.000 0.503 292 S N 0.622 116.363 115.700 0.070 0.000 2.510 292 S HA 0.310 4.780 4.470 -0.000 0.000 0.279 292 S C 0.179 174.836 174.600 0.095 0.000 1.284 292 S CA -0.458 57.749 58.200 0.011 0.000 1.059 292 S CB 0.423 63.641 63.200 0.030 0.000 0.901 292 S HN 0.255 nan 8.310 nan 0.000 0.491 293 V N 4.758 124.704 119.914 0.053 0.000 2.554 293 V HA 0.425 4.545 4.120 -0.000 0.000 0.258 293 V C -0.106 176.063 176.094 0.126 0.000 0.919 293 V CA -0.780 61.605 62.300 0.141 0.000 0.910 293 V CB -0.441 31.439 31.823 0.096 0.000 1.100 293 V HN 0.816 nan 8.190 nan 0.000 0.491 294 I N 1.736 122.421 120.570 0.193 0.000 2.752 294 I HA 0.063 4.233 4.170 -0.000 0.000 0.289 294 I C 0.640 176.863 176.117 0.176 0.000 1.197 294 I CA 0.546 61.961 61.300 0.192 0.000 1.432 294 I CB 0.203 38.373 38.000 0.285 0.000 1.359 294 I HN 0.446 nan 8.210 nan 0.000 0.571 295 D N 8.637 129.134 120.400 0.161 0.000 2.450 295 D HA 0.108 4.748 4.640 -0.000 0.000 0.247 295 D C -2.203 174.196 176.300 0.165 0.000 1.162 295 D CA -0.908 53.175 54.000 0.139 0.000 0.879 295 D CB 0.496 41.378 40.800 0.136 0.000 1.163 295 D HN 0.188 nan 8.370 nan 0.000 0.472 296 P HA 0.103 nan 4.420 nan 0.000 0.266 296 P C -0.665 176.633 177.300 -0.003 0.000 1.195 296 P CA 0.076 63.068 63.100 -0.180 0.000 0.768 296 P CB 0.321 31.808 31.700 -0.355 0.000 0.838 297 F N -0.245 119.641 119.950 -0.107 0.000 2.679 297 F HA 0.813 5.340 4.527 -0.000 0.000 0.341 297 F C -0.681 175.036 175.800 -0.138 0.000 1.095 297 F CA -1.145 56.788 58.000 -0.113 0.000 1.004 297 F CB 1.280 40.203 39.000 -0.129 0.000 1.388 297 F HN 0.032 nan 8.300 nan 0.000 0.505 298 D N 0.414 120.816 120.400 0.003 0.000 2.479 298 D HA 0.385 5.025 4.640 -0.000 0.000 0.246 298 D C -2.442 173.791 176.300 -0.112 0.000 1.336 298 D CA -2.160 51.771 54.000 -0.115 0.000 0.967 298 D CB 2.087 42.834 40.800 -0.088 0.000 1.275 298 D HN 0.194 nan 8.370 nan 0.000 0.577 299 P HA 0.177 nan 4.420 nan 0.000 0.245 299 P C 1.115 178.153 177.300 -0.438 0.000 1.212 299 P CA 0.150 63.023 63.100 -0.378 0.000 0.774 299 P CB 0.369 31.726 31.700 -0.572 0.000 0.999 300 R N -0.314 119.985 120.500 -0.334 0.000 2.200 300 R HA 0.059 4.399 4.340 -0.000 0.000 0.208 300 R C 0.399 176.648 176.300 -0.086 0.000 1.033 300 R CA 0.643 56.654 56.100 -0.148 0.000 1.000 300 R CB 0.184 30.471 30.300 -0.022 0.000 0.906 300 R HN 0.171 nan 8.270 nan 0.000 0.462 301 E N -0.106 120.039 120.200 -0.091 0.000 2.175 301 E HA 0.145 4.494 4.350 -0.000 0.000 0.278 301 E C -1.874 174.691 176.600 -0.059 0.000 0.969 301 E CA -2.337 54.030 56.400 -0.056 0.000 0.796 301 E CB 1.496 31.170 29.700 -0.044 0.000 1.104 301 E HN -0.118 nan 8.360 nan 0.000 0.395 302 P HA -0.238 nan 4.420 nan 0.000 0.218 302 P C 0.859 178.131 177.300 -0.047 0.000 1.165 302 P CA 1.692 64.766 63.100 -0.044 0.000 0.922 302 P CB 0.210 31.892 31.700 -0.031 0.000 0.794 303 N N -1.368 117.309 118.700 -0.039 0.000 2.512 303 N HA -0.008 4.732 4.740 -0.000 0.000 0.183 303 N C 1.356 176.841 175.510 -0.042 0.000 1.073 303 N CA 1.369 54.396 53.050 -0.037 0.000 0.911 303 N CB -1.271 37.200 38.487 -0.026 0.000 0.964 303 N HN 0.282 nan 8.380 nan 0.000 0.447 304 G N -1.527 107.246 108.800 -0.046 0.000 2.189 304 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 304 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 304 G C 0.340 175.246 174.900 0.010 0.000 0.975 304 G CA 0.905 45.986 45.100 -0.032 0.000 0.644 304 G HN 0.899 nan 8.290 nan 0.000 0.537 305 K N 0.018 120.416 120.400 -0.002 0.000 2.326 305 K HA 0.770 5.090 4.320 -0.000 0.000 0.275 305 K C 0.428 177.025 176.600 -0.004 0.000 1.018 305 K CA 0.658 56.949 56.287 0.006 0.000 0.962 305 K CB 1.194 nan 32.500 nan 0.000 0.953 305 K HN 1.254 nan 8.250 nan 0.000 0.475 306 S N -0.073 115.625 115.700 -0.004 0.000 2.536 306 S HA 0.537 5.007 4.470 -0.000 0.000 0.298 306 S C 1.126 175.714 174.600 -0.020 0.000 1.083 306 S CA 0.351 58.532 58.200 -0.032 0.000 0.995 306 S CB 1.276 64.432 63.200 -0.073 0.000 1.058 306 S HN 0.852 nan 8.310 nan 0.000 0.488 307 D N 2.688 123.076 120.400 -0.020 0.000 2.234 307 D HA 0.108 4.748 4.640 -0.000 0.000 0.205 307 D C 0.826 177.125 176.300 -0.002 0.000 0.962 307 D CA 0.508 54.504 54.000 -0.006 0.000 0.855 307 D CB -0.234 40.565 40.800 -0.002 0.000 0.951 307 D HN 0.631 nan 8.370 nan 0.000 0.500 308 R N 1.133 121.623 120.500 -0.015 0.000 2.638 308 R HA 0.165 4.505 4.340 -0.000 0.000 0.268 308 R C -0.154 176.161 176.300 0.026 0.000 1.006 308 R CA 0.068 56.171 56.100 0.006 0.000 1.088 308 R CB 0.527 30.811 30.300 -0.027 0.000 0.950 308 R HN 0.420 nan 8.270 nan 0.000 0.419 309 E N 3.864 124.107 120.200 0.072 0.000 2.313 309 E HA 0.196 4.546 4.350 -0.000 0.000 0.272 309 E C -1.962 174.726 176.600 0.147 0.000 1.038 309 E CA -1.889 54.560 56.400 0.081 0.000 0.863 309 E CB 0.848 30.585 29.700 0.063 0.000 1.060 309 E HN 0.349 nan 8.360 nan 0.000 0.402 310 P HA 0.081 nan 4.420 nan 0.000 0.269 310 P C -0.459 176.939 177.300 0.164 0.000 1.215 310 P CA 0.099 63.300 63.100 0.169 0.000 0.780 310 P CB 0.721 32.491 31.700 0.117 0.000 0.898 311 L N 1.676 123.027 121.223 0.212 0.000 2.441 311 L HA 0.240 4.580 4.340 -0.000 0.000 0.270 311 L C 0.004 176.985 176.870 0.186 0.000 0.973 311 L CA -0.675 54.220 54.840 0.092 0.000 0.842 311 L CB 1.960 43.917 42.059 -0.171 0.000 1.239 311 L HN 0.474 nan 8.230 nan 0.000 0.406 312 S N 2.702 118.457 115.700 0.092 0.000 2.549 312 S HA 0.032 4.501 4.470 -0.000 0.000 0.279 312 S C 0.922 175.541 174.600 0.032 0.000 1.321 312 S CA -0.224 58.014 58.200 0.063 0.000 1.054 312 S CB 0.819 63.996 63.200 -0.038 0.000 0.899 312 S HN 0.652 nan 8.310 nan 0.000 0.497 313 Y N 3.647 123.907 120.300 -0.068 0.000 2.165 313 Y HA -0.055 4.495 4.550 -0.000 0.000 0.286 313 Y C 2.359 178.203 175.900 -0.094 0.000 1.155 313 Y CA 2.213 60.209 58.100 -0.174 0.000 1.164 313 Y CB -0.865 37.429 38.460 -0.277 0.000 0.978 313 Y HN 0.909 nan 8.280 nan 0.000 0.513 314 G N -0.568 108.134 108.800 -0.162 0.000 2.418 314 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 314 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 314 G C 1.360 176.142 174.900 -0.196 0.000 1.158 314 G CA 1.209 46.114 45.100 -0.326 0.000 0.771 314 G HN 0.352 nan 8.290 nan 0.000 0.545 315 D N -0.369 119.897 120.400 -0.223 0.000 2.097 315 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 315 D C 1.978 178.227 176.300 -0.084 0.000 0.984 315 D CA 0.976 54.915 54.000 -0.102 0.000 0.826 315 D CB -0.478 40.279 40.800 -0.072 0.000 0.973 315 D HN 0.349 nan 8.370 nan 0.000 0.460 316 Y N 1.651 121.820 120.300 -0.219 0.000 2.062 316 Y HA -0.287 4.263 4.550 -0.000 0.000 0.276 316 Y C 2.185 177.931 175.900 -0.257 0.000 1.189 316 Y CA 1.508 59.453 58.100 -0.257 0.000 1.130 316 Y CB -0.545 37.683 38.460 -0.387 0.000 0.959 316 Y HN -0.030 nan 8.280 nan 0.000 0.499 317 L N 0.570 121.559 121.223 -0.390 0.000 2.109 317 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 317 L C 2.531 179.248 176.870 -0.254 0.000 1.086 317 L CA 2.052 56.658 54.840 -0.391 0.000 0.760 317 L CB -1.081 40.954 42.059 -0.039 0.000 0.910 317 L HN 0.477 nan 8.230 nan 0.000 0.437 318 Q N -0.689 119.031 119.800 -0.133 0.000 2.020 318 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 318 Q C 1.894 177.825 176.000 -0.116 0.000 0.982 318 Q CA 1.827 57.590 55.803 -0.068 0.000 0.838 318 Q CB -0.036 28.709 28.738 0.012 0.000 0.899 318 Q HN 0.575 nan 8.270 nan 0.000 0.423 319 N N -0.205 118.408 118.700 -0.144 0.000 2.166 319 N HA -0.128 4.611 4.740 -0.000 0.000 0.186 319 N C 1.675 177.065 175.510 -0.201 0.000 1.019 319 N CA 1.412 54.373 53.050 -0.147 0.000 0.856 319 N CB -0.556 37.859 38.487 -0.118 0.000 0.993 319 N HN 0.385 nan 8.380 nan 0.000 0.426 320 G N 1.045 109.643 108.800 -0.337 0.000 2.394 320 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.215 320 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.215 320 G C 1.533 176.281 174.900 -0.253 0.000 1.165 320 G CA 0.206 45.082 45.100 -0.373 0.000 0.784 320 G HN 0.100 nan 8.290 nan 0.000 0.535 321 L N 0.679 121.762 121.223 -0.234 0.000 2.027 321 L HA 0.020 4.360 4.340 -0.000 0.000 0.206 321 L C 3.143 179.947 176.870 -0.110 0.000 1.074 321 L CA 0.801 55.544 54.840 -0.161 0.000 0.745 321 L CB -1.055 40.926 42.059 -0.129 0.000 0.898 321 L HN 0.091 nan 8.230 nan 0.000 0.433 322 V N -1.149 118.704 119.914 -0.101 0.000 2.287 322 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 322 V C 2.573 178.618 176.094 -0.082 0.000 1.053 322 V CA 1.880 64.134 62.300 -0.078 0.000 1.027 322 V CB -0.544 31.238 31.823 -0.068 0.000 0.646 322 V HN 0.413 nan 8.190 nan 0.000 0.447 323 S N -0.394 115.247 115.700 -0.098 0.000 2.399 323 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 323 S C 1.804 176.343 174.600 -0.101 0.000 1.022 323 S CA 1.466 59.609 58.200 -0.095 0.000 0.983 323 S CB -0.326 62.814 63.200 -0.100 0.000 0.803 323 S HN 0.429 nan 8.310 nan 0.000 0.480 324 L N 1.558 122.723 121.223 -0.097 0.000 2.056 324 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 324 L C 1.824 178.656 176.870 -0.064 0.000 1.078 324 L CA 1.509 56.301 54.840 -0.080 0.000 0.749 324 L CB -0.449 41.576 42.059 -0.056 0.000 0.901 324 L HN 0.277 nan 8.230 nan 0.000 0.433 325 I N -0.446 120.096 120.570 -0.047 0.000 2.315 325 I HA -0.305 3.864 4.170 -0.000 0.000 0.248 325 I C 1.976 178.056 176.117 -0.061 0.000 1.117 325 I CA 1.571 62.854 61.300 -0.028 0.000 1.404 325 I CB -0.381 37.604 38.000 -0.024 0.000 1.071 325 I HN 0.410 nan 8.210 nan 0.000 0.419 326 N N 0.266 118.920 118.700 -0.077 0.000 2.216 326 N HA -0.177 4.563 4.740 -0.000 0.000 0.183 326 N C 1.910 177.355 175.510 -0.109 0.000 1.017 326 N CA 0.680 53.681 53.050 -0.081 0.000 0.861 326 N CB 0.026 38.471 38.487 -0.071 0.000 0.986 326 N HN 0.261 nan 8.380 nan 0.000 0.428 327 K N 0.923 121.235 120.400 -0.147 0.000 2.007 327 K HA -0.020 4.299 4.320 -0.000 0.000 0.206 327 K C 0.487 176.929 176.600 -0.263 0.000 1.047 327 K CA 1.216 57.373 56.287 -0.215 0.000 0.937 327 K CB 0.189 32.517 32.500 -0.287 0.000 0.718 327 K HN 0.091 nan 8.250 nan 0.000 0.438 328 N N -0.621 117.910 118.700 -0.281 0.000 2.177 328 N HA 0.159 4.899 4.740 -0.000 0.000 0.218 328 N C -0.744 174.618 175.510 -0.248 0.000 1.182 328 N CA 0.676 53.473 53.050 -0.422 0.000 0.882 328 N CB 1.525 39.505 38.487 -0.844 0.000 1.052 328 N HN 0.395 nan 8.380 nan 0.000 0.519 329 G N 1.050 109.785 108.800 -0.109 0.000 2.705 329 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.686 329 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.686 329 G C -0.619 174.312 174.900 0.052 0.000 1.285 329 G CA -0.872 44.214 45.100 -0.024 0.000 0.800 329 G HN 0.265 nan 8.290 nan 0.000 0.611 330 Q N 0.349 120.171 119.800 0.038 0.000 2.286 330 Q HA 0.497 4.837 4.340 -0.000 0.000 0.290 330 Q C 1.306 177.409 176.000 0.172 0.000 1.049 330 Q CA 1.088 56.929 55.803 0.063 0.000 0.923 330 Q CB 0.372 29.088 28.738 -0.036 0.000 1.183 330 Q HN 1.339 nan 8.270 nan 0.000 0.383 331 T N 0.000 114.711 114.554 0.262 0.000 3.816 331 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 331 T CA 0.000 62.287 62.100 0.312 0.000 1.349 331 T CB 0.000 68.987 68.868 0.198 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658