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 2uzz_1_C DATA FIRST_RESID 2 DATA SEQUENCE KYDLIIIGSG SVGAAAGYYA TRAGLNVLMT DAHMPPHQHG SHHGDTRLIR DATA SEQUENCE HAYGEGEKYV PLVLRAQMLW DELSRHNEDD PIFVRSGVIN LGPADSTFLA DATA SEQUENCE NVAHSAEQWQ LNVEKLDAQG IMARWPEIRV PDNYIGLFET DSGFLRSELA DATA SEQUENCE IKTWIQLAKE AGCAQLFNCP VTAIRHDDDG VTIETADGEY QAKKAIVCAG DATA SEQUENCE TWVKDLLPEL PVQPVRKVFA WYQADGRYSV KNKFPAFTGE LPNGDQYYGF DATA SEQUENCE PAENDALKIG KHNGGQVIHS ADERVPFAEV VSDGSEAFPF LRNVLPGIGC DATA SEQUENCE CLYGAACTYD NSPDEDFIID TLPGHDNTLL ITGLSGHGFK FASVLGEIAA DATA SEQUENCE DFAQDKKSDF DLTPFRLSR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.299 176.600 -0.502 0.000 0.988 2 K CA 0.000 56.172 56.287 -0.192 0.000 0.838 2 K CB 0.000 32.438 32.500 -0.102 0.000 1.064 3 Y N 0.776 121.088 120.300 0.021 0.000 2.638 3 Y HA 0.290 4.846 4.550 0.011 0.000 0.339 3 Y C 0.916 176.819 175.900 0.005 0.000 1.084 3 Y CA -0.723 57.380 58.100 0.006 0.000 1.068 3 Y CB 1.461 39.919 38.460 -0.003 0.000 1.294 3 Y HN 0.519 nan 8.280 nan 0.000 0.480 4 D N 0.334 120.836 120.400 0.171 0.000 2.183 4 D HA 0.032 4.678 4.640 0.010 0.000 0.203 4 D C -0.417 175.939 176.300 0.093 0.000 0.969 4 D CA 1.448 55.502 54.000 0.091 0.000 0.842 4 D CB 0.429 41.263 40.800 0.056 0.000 0.957 4 D HN 0.186 nan 8.370 nan 0.000 0.484 5 L N 0.289 121.578 121.223 0.110 0.000 2.493 5 L HA 0.403 4.749 4.340 0.010 0.000 0.265 5 L C -1.567 175.316 176.870 0.022 0.000 0.954 5 L CA -0.413 54.470 54.840 0.070 0.000 0.844 5 L CB 2.291 44.380 42.059 0.050 0.000 1.302 5 L HN -0.239 nan 8.230 nan 0.000 0.405 6 I N 5.325 125.907 120.570 0.020 0.000 2.441 6 I HA 0.470 4.646 4.170 0.010 0.000 0.295 6 I C -0.730 175.376 176.117 -0.018 0.000 0.994 6 I CA -0.539 60.737 61.300 -0.039 0.000 1.144 6 I CB 1.849 39.844 38.000 -0.008 0.000 1.314 6 I HN 0.488 nan 8.210 nan 0.000 0.445 7 I N 6.865 127.411 120.570 -0.041 0.000 2.382 7 I HA 0.209 4.385 4.170 0.010 0.000 0.285 7 I C 0.667 176.788 176.117 0.006 0.000 1.007 7 I CA -0.342 60.951 61.300 -0.012 0.000 1.142 7 I CB 1.707 39.699 38.000 -0.014 0.000 1.289 7 I HN 0.549 nan 8.210 nan 0.000 0.453 8 I N 4.519 125.101 120.570 0.019 0.000 2.142 8 I HA -0.082 4.094 4.170 0.010 0.000 0.240 8 I C 1.538 177.694 176.117 0.064 0.000 1.078 8 I CA 1.201 62.524 61.300 0.038 0.000 1.343 8 I CB -0.183 37.840 38.000 0.039 0.000 1.046 8 I HN 0.628 nan 8.210 nan 0.000 0.405 9 G N -0.239 108.601 108.800 0.065 0.000 2.533 9 G HA2 0.442 4.408 3.960 0.010 0.000 0.310 9 G HA3 0.442 4.408 3.960 0.010 0.000 0.310 9 G C -0.222 174.728 174.900 0.084 0.000 1.266 9 G CA -0.227 44.932 45.100 0.098 0.000 0.967 9 G HN 0.189 nan 8.290 nan 0.000 0.493 10 S N 2.280 118.044 115.700 0.106 0.000 3.700 10 S HA 0.543 5.019 4.470 0.010 0.000 0.192 10 S C 0.997 175.620 174.600 0.038 0.000 1.430 10 S CA -0.160 58.086 58.200 0.077 0.000 0.999 10 S CB 0.802 64.097 63.200 0.159 0.000 1.411 10 S HN 0.711 nan 8.310 nan 0.000 0.491 11 G N 2.087 110.927 108.800 0.067 0.000 3.365 11 G HA2 0.340 4.306 3.960 0.010 0.000 0.185 11 G HA3 0.340 4.306 3.960 0.010 0.000 0.185 11 G C 1.198 176.131 174.900 0.054 0.000 1.565 11 G CA 0.048 45.197 45.100 0.080 0.000 0.984 11 G HN 0.665 nan 8.290 nan 0.000 0.604 12 S N -0.814 114.989 115.700 0.171 0.000 2.368 12 S HA -0.090 4.387 4.470 0.010 0.000 0.224 12 S C 2.205 176.825 174.600 0.035 0.000 1.029 12 S CA 1.738 60.082 58.200 0.241 0.000 0.988 12 S CB -0.413 63.059 63.200 0.454 0.000 0.838 12 S HN 0.178 nan 8.310 nan 0.000 0.462 13 V N 1.968 121.861 119.914 -0.034 0.000 2.649 13 V HA 0.157 4.283 4.120 0.010 0.000 0.248 13 V C 2.867 178.856 176.094 -0.175 0.000 1.054 13 V CA 1.223 63.431 62.300 -0.153 0.000 1.073 13 V CB -1.496 30.242 31.823 -0.142 0.000 0.699 13 V HN 0.614 nan 8.190 nan 0.000 0.463 14 G N 0.453 109.201 108.800 -0.086 0.000 2.453 14 G HA2 -0.229 3.737 3.960 0.010 0.000 0.215 14 G HA3 -0.229 3.737 3.960 0.010 0.000 0.215 14 G C 1.763 176.595 174.900 -0.113 0.000 1.201 14 G CA 1.077 46.138 45.100 -0.066 0.000 0.784 14 G HN 0.578 nan 8.290 nan 0.000 0.545 15 A N 0.889 123.649 122.820 -0.099 0.000 2.024 15 A HA 0.255 4.582 4.320 0.010 0.000 0.220 15 A C 2.731 180.020 177.584 -0.491 0.000 1.164 15 A CA 2.234 54.212 52.037 -0.099 0.000 0.643 15 A CB -0.577 18.486 19.000 0.105 0.000 0.806 15 A HN 0.789 nan 8.150 nan 0.000 0.451 16 A N -0.241 122.047 122.820 -0.886 0.000 1.897 16 A HA 0.256 4.582 4.320 0.010 0.000 0.215 16 A C 2.482 179.778 177.584 -0.480 0.000 1.181 16 A CA 1.745 52.944 52.037 -1.397 0.000 0.620 16 A CB -0.926 17.273 19.000 -1.334 0.000 0.821 16 A HN 0.994 nan 8.150 nan 0.000 0.443 17 A N -0.359 122.286 122.820 -0.292 0.000 1.930 17 A HA 0.172 4.498 4.320 0.010 0.000 0.217 17 A C 2.362 179.895 177.584 -0.084 0.000 1.175 17 A CA 1.821 53.784 52.037 -0.124 0.000 0.627 17 A CB -1.327 17.610 19.000 -0.104 0.000 0.815 17 A HN 0.665 nan 8.150 nan 0.000 0.443 18 G N -1.125 107.612 108.800 -0.105 0.000 2.480 18 G HA2 -0.312 3.654 3.960 0.010 0.000 0.216 18 G HA3 -0.312 3.654 3.960 0.010 0.000 0.216 18 G C 1.569 176.436 174.900 -0.054 0.000 1.200 18 G CA 1.353 46.421 45.100 -0.054 0.000 0.782 18 G HN 0.607 nan 8.290 nan 0.000 0.554 19 Y N 0.511 120.667 120.300 -0.241 0.000 2.128 19 Y HA -0.184 4.374 4.550 0.012 0.000 0.284 19 Y C 2.603 178.341 175.900 -0.269 0.000 1.154 19 Y CA 1.759 59.695 58.100 -0.274 0.000 1.149 19 Y CB -0.461 37.764 38.460 -0.392 0.000 0.976 19 Y HN 0.300 nan 8.280 nan 0.000 0.505 20 Y N -0.425 119.689 120.300 -0.310 0.000 2.314 20 Y HA -0.105 4.451 4.550 0.010 0.000 0.293 20 Y C 2.620 178.371 175.900 -0.249 0.000 1.129 20 Y CA 0.913 58.806 58.100 -0.346 0.000 1.201 20 Y CB -0.569 37.776 38.460 -0.193 0.000 0.999 20 Y HN 0.265 nan 8.280 nan 0.000 0.541 21 A N -0.248 122.550 122.820 -0.036 0.000 1.841 21 A HA -0.166 4.160 4.320 0.010 0.000 0.214 21 A C 2.231 179.773 177.584 -0.071 0.000 1.195 21 A CA 2.160 54.176 52.037 -0.036 0.000 0.611 21 A CB -1.251 17.740 19.000 -0.016 0.000 0.835 21 A HN 0.355 nan 8.150 nan 0.000 0.443 22 T N -0.601 113.896 114.554 -0.094 0.000 2.803 22 T HA -0.161 4.195 4.350 0.010 0.000 0.269 22 T C 2.001 176.629 174.700 -0.121 0.000 1.052 22 T CA 1.558 63.608 62.100 -0.084 0.000 1.136 22 T CB -0.236 68.594 68.868 -0.063 0.000 0.864 22 T HN 0.490 nan 8.240 nan 0.000 0.467 23 R N 0.817 121.176 120.500 -0.235 0.000 2.115 23 R HA 0.104 4.450 4.340 0.010 0.000 0.230 23 R C 2.018 178.240 176.300 -0.129 0.000 1.111 23 R CA 1.018 56.968 56.100 -0.251 0.000 0.976 23 R CB -0.192 29.794 30.300 -0.523 0.000 0.870 23 R HN 0.347 nan 8.270 nan 0.000 0.445 24 A N -0.108 122.653 122.820 -0.098 0.000 2.327 24 A HA 0.255 4.581 4.320 0.010 0.000 0.228 24 A C 0.767 178.330 177.584 -0.034 0.000 1.275 24 A CA 0.492 52.500 52.037 -0.049 0.000 0.875 24 A CB -0.185 18.796 19.000 -0.031 0.000 0.925 24 A HN 0.471 nan 8.150 nan 0.000 0.493 25 G N -0.988 107.790 108.800 -0.037 0.000 2.256 25 G HA2 -0.146 3.820 3.960 0.010 0.000 0.272 25 G HA3 -0.146 3.820 3.960 0.010 0.000 0.272 25 G C -0.407 174.486 174.900 -0.011 0.000 1.076 25 G CA 0.264 45.352 45.100 -0.020 0.000 0.882 25 G HN 0.392 nan 8.290 nan 0.000 0.497 26 L N -0.038 121.180 121.223 -0.009 0.000 2.334 26 L HA 0.575 4.921 4.340 0.010 0.000 0.273 26 L C 0.334 177.223 176.870 0.031 0.000 1.013 26 L CA -1.324 53.521 54.840 0.009 0.000 0.816 26 L CB 1.678 43.741 42.059 0.007 0.000 1.278 26 L HN 0.195 nan 8.230 nan 0.000 0.431 27 N N 1.540 120.277 118.700 0.061 0.000 2.405 27 N HA 0.287 5.033 4.740 0.010 0.000 0.260 27 N C -1.256 174.368 175.510 0.191 0.000 1.152 27 N CA 0.119 53.248 53.050 0.132 0.000 0.948 27 N CB 0.473 39.031 38.487 0.119 0.000 1.111 27 N HN 0.289 nan 8.380 nan 0.000 0.485 28 V N 4.473 124.460 119.914 0.121 0.000 2.735 28 V HA 0.442 4.568 4.120 0.010 0.000 0.310 28 V C -0.029 175.872 176.094 -0.322 0.000 1.061 28 V CA -0.905 61.370 62.300 -0.041 0.000 0.913 28 V CB 2.188 33.982 31.823 -0.048 0.000 1.005 28 V HN 0.472 nan 8.190 nan 0.000 0.428 29 L N 4.887 125.788 121.223 -0.537 0.000 2.313 29 L HA 0.631 4.978 4.340 0.010 0.000 0.283 29 L C -0.725 175.943 176.870 -0.335 0.000 1.013 29 L CA -0.440 53.981 54.840 -0.698 0.000 0.816 29 L CB 1.566 42.980 42.059 -1.075 0.000 1.236 29 L HN 0.652 nan 8.230 nan 0.000 0.419 30 M N 4.360 123.804 119.600 -0.259 0.000 2.205 30 M HA 0.376 4.862 4.480 0.010 0.000 0.344 30 M C -0.242 176.030 176.300 -0.047 0.000 1.085 30 M CA -0.444 54.808 55.300 -0.081 0.000 1.001 30 M CB 1.851 34.471 32.600 0.034 0.000 1.626 30 M HN 0.531 nan 8.290 nan 0.000 0.442 31 T N -0.949 113.637 114.554 0.054 0.000 2.893 31 T HA 0.688 5.044 4.350 0.010 0.000 0.291 31 T C -1.092 173.737 174.700 0.215 0.000 1.028 31 T CA -0.850 61.315 62.100 0.109 0.000 0.995 31 T CB 2.587 71.464 68.868 0.015 0.000 1.051 31 T HN 0.646 nan 8.240 nan 0.000 0.470 32 D N -0.328 120.230 120.400 0.263 0.000 2.626 32 D HA 0.549 5.195 4.640 0.010 0.000 0.278 32 D C 0.581 176.945 176.300 0.107 0.000 1.211 32 D CA -0.585 53.529 54.000 0.191 0.000 0.903 32 D CB 2.396 43.291 40.800 0.157 0.000 1.408 32 D HN 0.626 nan 8.370 nan 0.000 0.454 33 A N 0.373 123.216 122.820 0.039 0.000 2.030 33 A HA 0.111 4.437 4.320 0.010 0.000 0.215 33 A C 0.753 178.032 177.584 -0.508 0.000 1.164 33 A CA 0.990 52.894 52.037 -0.222 0.000 0.697 33 A CB -0.010 18.831 19.000 -0.266 0.000 0.827 33 A HN 0.539 nan 8.150 nan 0.000 0.457 34 H N -2.901 116.160 119.070 -0.015 0.000 3.747 34 H HA 0.366 4.928 4.556 0.010 0.000 0.343 34 H C -0.860 174.509 175.328 0.069 0.000 1.692 34 H CA -0.912 55.115 56.048 -0.034 0.000 1.262 34 H CB 0.257 29.858 29.762 -0.269 0.000 1.557 34 H HN 0.141 nan 8.280 nan 0.000 0.722 35 M N 3.033 122.800 119.600 0.279 0.000 2.289 35 M HA 0.183 4.669 4.480 0.010 0.000 0.354 35 M C -2.056 174.336 176.300 0.154 0.000 1.210 35 M CA -2.175 53.213 55.300 0.147 0.000 1.174 35 M CB 0.013 32.705 32.600 0.153 0.000 1.297 35 M HN 0.194 nan 8.290 nan 0.000 0.423 36 P HA -0.216 nan 4.420 nan 0.000 0.227 36 P C -1.919 175.233 177.300 -0.247 0.000 1.106 36 P CA 1.771 64.794 63.100 -0.129 0.000 0.998 36 P CB -1.491 29.954 31.700 -0.424 0.000 0.769 37 P HA 0.034 nan 4.420 nan 0.000 0.264 37 P C -0.457 176.903 177.300 0.100 0.000 1.537 37 P CA 0.761 63.805 63.100 -0.093 0.000 1.189 37 P CB -1.045 30.628 31.700 -0.044 0.000 1.687 38 H N -0.543 118.732 119.070 0.341 0.000 2.941 38 H HA 0.427 4.990 4.556 0.011 0.000 0.344 38 H C 0.500 175.763 175.328 -0.108 0.000 1.235 38 H CA -0.849 55.244 56.048 0.074 0.000 1.149 38 H CB 0.774 30.564 29.762 0.047 0.000 1.885 38 H HN -0.043 nan 8.280 nan 0.000 0.558 39 Q N -0.259 119.413 119.800 -0.213 0.000 2.319 39 Q HA 0.064 4.410 4.340 0.010 0.000 0.202 39 Q C 0.140 175.739 176.000 -0.668 0.000 0.896 39 Q CA 0.164 55.593 55.803 -0.624 0.000 0.942 39 Q CB 0.415 28.783 28.738 -0.616 0.000 1.083 39 Q HN 0.682 nan 8.270 nan 0.000 0.510 40 H N -0.405 118.634 119.070 -0.052 0.000 2.551 40 H HA 0.317 4.879 4.556 0.011 0.000 0.271 40 H C 0.926 176.326 175.328 0.119 0.000 0.984 40 H CA 0.556 56.513 56.048 -0.153 0.000 1.164 40 H CB 0.768 30.138 29.762 -0.653 0.000 1.437 40 H HN 0.172 nan 8.280 nan 0.000 0.550 41 G N -0.543 108.411 108.800 0.257 0.000 3.107 41 G HA2 0.258 4.224 3.960 0.010 0.000 0.232 41 G HA3 0.258 4.224 3.960 0.010 0.000 0.232 41 G C 0.197 175.142 174.900 0.076 0.000 1.339 41 G CA -0.415 44.783 45.100 0.164 0.000 1.033 41 G HN 0.107 nan 8.290 nan 0.000 0.567 42 S N -0.664 115.036 115.700 0.001 0.000 2.575 42 S HA 0.124 4.600 4.470 0.010 0.000 0.237 42 S C 1.019 175.632 174.600 0.021 0.000 0.975 42 S CA 0.034 58.267 58.200 0.056 0.000 0.960 42 S CB -0.135 63.113 63.200 0.081 0.000 0.822 42 S HN 0.719 nan 8.310 nan 0.000 0.472 43 H N -0.324 118.827 119.070 0.136 0.000 2.750 43 H HA 0.276 4.838 4.556 0.010 0.000 0.263 43 H C 0.974 176.280 175.328 -0.036 0.000 0.964 43 H CA -0.282 55.789 56.048 0.038 0.000 1.205 43 H CB -0.600 29.233 29.762 0.120 0.000 1.454 43 H HN 0.466 nan 8.280 nan 0.000 0.503 44 H N 1.413 120.467 119.070 -0.026 0.000 2.503 44 H HA 0.376 4.938 4.556 0.010 0.000 0.375 44 H C 0.761 176.190 175.328 0.169 0.000 1.801 44 H CA 0.390 56.486 56.048 0.079 0.000 1.450 44 H CB -0.274 29.490 29.762 0.003 0.000 1.601 44 H HN 0.608 nan 8.280 nan 0.000 0.581 45 G N -0.227 108.727 108.800 0.257 0.000 2.781 45 G HA2 -0.268 3.698 3.960 0.010 0.000 0.683 45 G HA3 -0.268 3.698 3.960 0.010 0.000 0.683 45 G C 0.260 175.231 174.900 0.118 0.000 1.390 45 G CA 0.254 45.572 45.100 0.363 0.000 0.850 45 G HN 0.784 nan 8.290 nan 0.000 0.557 46 D N -0.580 119.891 120.400 0.119 0.000 2.110 46 D HA 0.070 4.716 4.640 0.010 0.000 0.202 46 D C 1.636 177.812 176.300 -0.207 0.000 0.975 46 D CA 2.189 56.182 54.000 -0.012 0.000 0.839 46 D CB 0.046 40.887 40.800 0.068 0.000 0.996 46 D HN 1.023 nan 8.370 nan 0.000 0.464 47 T N -1.314 112.954 114.554 -0.478 0.000 2.906 47 T HA 0.713 5.069 4.350 0.010 0.000 0.295 47 T C -0.255 174.013 174.700 -0.720 0.000 1.061 47 T CA -1.069 60.669 62.100 -0.603 0.000 1.000 47 T CB 2.834 71.193 68.868 -0.849 0.000 1.103 47 T HN -0.171 nan 8.240 nan 0.000 0.486 48 R N 0.930 121.221 120.500 -0.348 0.000 2.807 48 R HA 0.608 4.954 4.340 0.010 0.000 0.276 48 R C -0.968 175.486 176.300 0.258 0.000 0.979 48 R CA -0.961 55.065 56.100 -0.123 0.000 0.928 48 R CB 2.285 32.315 30.300 -0.450 0.000 1.191 48 R HN 0.678 nan 8.270 nan 0.000 0.471 49 L N 1.597 122.953 121.223 0.221 0.000 2.421 49 L HA 0.564 4.910 4.340 0.010 0.000 0.263 49 L C -0.195 176.690 176.870 0.026 0.000 1.122 49 L CA -0.303 54.576 54.840 0.065 0.000 0.804 49 L CB 0.982 42.895 42.059 -0.244 0.000 1.150 49 L HN 0.590 nan 8.230 nan 0.000 0.457 50 I N 2.448 123.007 120.570 -0.018 0.000 2.569 50 I HA 0.506 4.682 4.170 0.010 0.000 0.290 50 I C -1.236 174.774 176.117 -0.179 0.000 1.088 50 I CA -0.412 60.824 61.300 -0.106 0.000 1.047 50 I CB 1.198 39.083 38.000 -0.192 0.000 1.237 50 I HN 0.601 nan 8.210 nan 0.000 0.421 51 R N 4.905 125.298 120.500 -0.178 0.000 2.673 51 R HA 0.467 4.814 4.340 0.010 0.000 0.281 51 R C -0.632 175.565 176.300 -0.173 0.000 0.991 51 R CA -0.631 55.349 56.100 -0.201 0.000 0.896 51 R CB 1.968 32.263 30.300 -0.008 0.000 1.201 51 R HN 0.718 nan 8.270 nan 0.000 0.457 52 H N 1.023 120.106 119.070 0.022 0.000 2.300 52 H HA 0.240 4.802 4.556 0.009 0.000 0.322 52 H C 0.496 175.850 175.328 0.043 0.000 1.088 52 H CA 0.285 56.318 56.048 -0.027 0.000 1.532 52 H CB 0.099 29.829 29.762 -0.054 0.000 1.488 52 H HN 0.601 nan 8.280 nan 0.000 0.607 53 A N 1.432 124.355 122.820 0.172 0.000 2.507 53 A HA -0.064 4.262 4.320 0.010 0.000 0.281 53 A C -1.112 176.525 177.584 0.088 0.000 1.154 53 A CA 0.480 52.587 52.037 0.117 0.000 0.828 53 A CB -1.409 17.639 19.000 0.080 0.000 1.069 53 A HN 0.409 nan 8.150 nan 0.000 0.522 54 Y N 2.396 122.651 120.300 -0.075 0.000 2.353 54 Y HA 0.445 5.000 4.550 0.009 0.000 0.340 54 Y C 1.395 177.135 175.900 -0.268 0.000 0.972 54 Y CA 0.080 58.101 58.100 -0.132 0.000 1.157 54 Y CB 1.424 39.876 38.460 -0.014 0.000 1.157 54 Y HN 0.609 nan 8.280 nan 0.000 0.495 55 G N 3.001 111.303 108.800 -0.830 0.000 2.421 55 G HA2 -0.182 3.784 3.960 0.010 0.000 0.217 55 G HA3 -0.182 3.784 3.960 0.010 0.000 0.217 55 G C 1.197 175.656 174.900 -0.735 0.000 1.143 55 G CA 0.485 44.802 45.100 -1.305 0.000 0.784 55 G HN 0.643 nan 8.290 nan 0.000 0.541 56 E N -0.305 119.556 120.200 -0.564 0.000 2.209 56 E HA 0.280 4.636 4.350 0.010 0.000 0.196 56 E C 1.205 177.843 176.600 0.063 0.000 0.993 56 E CA 1.017 57.286 56.400 -0.219 0.000 0.819 56 E CB 0.033 29.476 29.700 -0.428 0.000 0.745 56 E HN 0.470 nan 8.360 nan 0.000 0.477 57 G N -0.872 108.034 108.800 0.176 0.000 2.358 57 G HA2 -0.017 3.949 3.960 0.010 0.000 0.301 57 G HA3 -0.017 3.949 3.960 0.010 0.000 0.301 57 G C -0.332 174.726 174.900 0.262 0.000 1.539 57 G CA -0.384 44.841 45.100 0.208 0.000 0.893 57 G HN -0.013 nan 8.290 nan 0.000 0.636 58 E N 0.121 120.425 120.200 0.173 0.000 2.150 58 E HA -0.135 4.221 4.350 0.010 0.000 0.193 58 E C 2.388 179.050 176.600 0.104 0.000 0.985 58 E CA 1.459 57.989 56.400 0.216 0.000 0.814 58 E CB -0.067 29.812 29.700 0.298 0.000 0.752 58 E HN 0.563 nan 8.360 nan 0.000 0.466 59 K N -0.588 119.800 120.400 -0.019 0.000 2.281 59 K HA -0.199 4.127 4.320 0.010 0.000 0.203 59 K C 1.227 177.705 176.600 -0.203 0.000 1.046 59 K CA 1.490 57.665 56.287 -0.187 0.000 0.938 59 K CB -0.289 31.930 32.500 -0.468 0.000 0.737 59 K HN 0.277 nan 8.250 nan 0.000 0.458 60 Y N 0.925 121.215 120.300 -0.017 0.000 2.476 60 Y HA -0.010 4.547 4.550 0.011 0.000 0.283 60 Y C 2.412 178.215 175.900 -0.161 0.000 1.109 60 Y CA 0.033 58.091 58.100 -0.071 0.000 1.246 60 Y CB 0.192 38.551 38.460 -0.170 0.000 1.068 60 Y HN -0.195 nan 8.280 nan 0.000 0.552 61 V N 1.931 121.735 119.914 -0.184 0.000 2.252 61 V HA -0.279 3.847 4.120 0.010 0.000 0.249 61 V C -0.344 175.398 176.094 -0.588 0.000 1.056 61 V CA 2.253 64.267 62.300 -0.476 0.000 1.022 61 V CB -1.916 29.395 31.823 -0.853 0.000 0.641 61 V HN 0.295 nan 8.190 nan 0.000 0.445 62 P HA -0.140 nan 4.420 nan 0.000 0.216 62 P C 1.788 179.015 177.300 -0.121 0.000 1.150 62 P CA 1.436 64.354 63.100 -0.304 0.000 0.837 62 P CB -0.041 31.694 31.700 0.059 0.000 0.786 63 L N -0.588 120.473 121.223 -0.270 0.000 2.056 63 L HA -0.083 4.263 4.340 0.010 0.000 0.207 63 L C 2.857 179.586 176.870 -0.236 0.000 1.078 63 L CA 1.378 55.906 54.840 -0.519 0.000 0.749 63 L CB -1.618 40.190 42.059 -0.419 0.000 0.901 63 L HN -0.148 nan 8.230 nan 0.000 0.433 64 V N -0.847 118.953 119.914 -0.190 0.000 2.667 64 V HA -0.177 3.949 4.120 0.010 0.000 0.252 64 V C 2.297 178.286 176.094 -0.175 0.000 1.065 64 V CA 0.999 63.072 62.300 -0.379 0.000 1.083 64 V CB 0.025 31.421 31.823 -0.712 0.000 0.692 64 V HN 0.246 nan 8.190 nan 0.000 0.468 65 L N -0.042 121.088 121.223 -0.154 0.000 2.046 65 L HA -0.060 4.286 4.340 0.010 0.000 0.208 65 L C 2.604 179.434 176.870 -0.067 0.000 1.077 65 L CA 1.814 56.573 54.840 -0.134 0.000 0.747 65 L CB -1.163 40.806 42.059 -0.150 0.000 0.896 65 L HN 0.224 nan 8.230 nan 0.000 0.432 66 R N -0.490 120.002 120.500 -0.013 0.000 2.090 66 R HA -0.010 4.337 4.340 0.010 0.000 0.228 66 R C 2.127 178.410 176.300 -0.027 0.000 1.110 66 R CA 1.250 57.378 56.100 0.045 0.000 0.973 66 R CB -0.477 29.963 30.300 0.234 0.000 0.869 66 R HN 0.361 nan 8.270 nan 0.000 0.440 67 A N 0.735 123.509 122.820 -0.077 0.000 1.883 67 A HA -0.263 4.063 4.320 0.010 0.000 0.217 67 A C 2.124 179.730 177.584 0.037 0.000 1.186 67 A CA 1.851 53.829 52.037 -0.098 0.000 0.624 67 A CB -0.564 18.395 19.000 -0.068 0.000 0.822 67 A HN 0.332 nan 8.150 nan 0.000 0.444 68 Q N -0.356 119.501 119.800 0.096 0.000 2.045 68 Q HA -0.174 4.172 4.340 0.010 0.000 0.206 68 Q C 2.050 178.066 176.000 0.027 0.000 0.991 68 Q CA 2.403 58.253 55.803 0.079 0.000 0.851 68 Q CB -0.445 28.263 28.738 -0.050 0.000 0.911 68 Q HN 0.690 nan 8.270 nan 0.000 0.418 69 M N -0.707 118.889 119.600 -0.006 0.000 2.144 69 M HA -0.205 4.282 4.480 0.010 0.000 0.260 69 M C 1.914 178.238 176.300 0.040 0.000 1.067 69 M CA 1.354 56.661 55.300 0.012 0.000 1.095 69 M CB -0.283 32.323 32.600 0.011 0.000 1.365 69 M HN 0.253 nan 8.290 nan 0.000 0.406 70 L N -2.381 118.842 121.223 0.001 0.000 2.240 70 L HA -0.107 4.240 4.340 0.010 0.000 0.211 70 L C 2.019 178.885 176.870 -0.006 0.000 1.106 70 L CA 0.898 55.743 54.840 0.008 0.000 0.793 70 L CB -0.448 41.561 42.059 -0.084 0.000 0.927 70 L HN 0.370 nan 8.230 nan 0.000 0.446 71 W N 0.710 122.025 121.300 0.025 0.000 2.381 71 W HA -0.147 4.518 4.660 0.009 0.000 0.301 71 W C 2.305 178.814 176.519 -0.016 0.000 1.205 71 W CA 0.411 57.736 57.345 -0.034 0.000 1.285 71 W CB -0.149 29.227 29.460 -0.140 0.000 1.133 71 W HN 0.126 nan 8.180 nan 0.000 0.521 72 D N 0.463 120.980 120.400 0.196 0.000 2.092 72 D HA -0.202 4.444 4.640 0.010 0.000 0.193 72 D C 1.723 178.115 176.300 0.153 0.000 0.994 72 D CA 1.705 55.800 54.000 0.158 0.000 0.828 72 D CB -0.635 40.226 40.800 0.101 0.000 0.963 72 D HN 0.341 nan 8.370 nan 0.000 0.450 73 E N 0.364 120.651 120.200 0.147 0.000 2.077 73 E HA -0.106 4.250 4.350 0.010 0.000 0.193 73 E C 2.331 179.064 176.600 0.221 0.000 0.989 73 E CA 0.182 56.684 56.400 0.171 0.000 0.800 73 E CB -0.088 29.729 29.700 0.194 0.000 0.746 73 E HN 0.225 nan 8.360 nan 0.000 0.452 74 L N 0.586 121.894 121.223 0.142 0.000 2.083 74 L HA -0.155 4.191 4.340 0.010 0.000 0.209 74 L C 2.501 179.414 176.870 0.072 0.000 1.083 74 L CA 0.986 55.826 54.840 0.001 0.000 0.752 74 L CB -0.153 41.776 42.059 -0.217 0.000 0.899 74 L HN 0.131 nan 8.230 nan 0.000 0.433 75 S N -0.596 115.176 115.700 0.121 0.000 2.447 75 S HA -0.150 4.326 4.470 0.010 0.000 0.233 75 S C 1.877 176.535 174.600 0.097 0.000 1.006 75 S CA 0.812 59.078 58.200 0.111 0.000 0.957 75 S CB -0.097 63.198 63.200 0.158 0.000 0.773 75 S HN 0.340 nan 8.310 nan 0.000 0.507 76 R N 0.138 120.703 120.500 0.108 0.000 2.189 76 R HA 0.124 4.470 4.340 0.010 0.000 0.218 76 R C 1.876 178.171 176.300 -0.007 0.000 1.074 76 R CA 1.011 57.137 56.100 0.044 0.000 0.991 76 R CB -0.284 30.026 30.300 0.018 0.000 0.883 76 R HN 0.547 nan 8.270 nan 0.000 0.457 77 H N -1.102 117.960 119.070 -0.015 0.000 2.546 77 H HA 0.061 4.623 4.556 0.009 0.000 0.277 77 H C 0.028 175.339 175.328 -0.028 0.000 1.004 77 H CA 0.611 56.642 56.048 -0.029 0.000 1.231 77 H CB 0.346 30.064 29.762 -0.072 0.000 1.382 77 H HN 0.019 nan 8.280 nan 0.000 0.580 78 N N 0.826 119.570 118.700 0.074 0.000 2.621 78 N HA -0.031 4.715 4.740 0.010 0.000 0.271 78 N C 0.808 176.332 175.510 0.022 0.000 1.181 78 N CA -0.107 52.964 53.050 0.035 0.000 0.805 78 N CB 1.208 39.708 38.487 0.020 0.000 1.351 78 N HN 0.258 nan 8.380 nan 0.000 0.539 79 E N 1.680 121.888 120.200 0.015 0.000 2.107 79 E HA -0.123 4.233 4.350 0.010 0.000 0.191 79 E C -0.015 176.589 176.600 0.007 0.000 0.982 79 E CA 1.177 57.583 56.400 0.011 0.000 0.809 79 E CB 0.081 29.785 29.700 0.007 0.000 0.756 79 E HN 0.448 nan 8.360 nan 0.000 0.459 80 D N 1.409 121.814 120.400 0.007 0.000 2.117 80 D HA -0.064 4.582 4.640 0.010 0.000 0.197 80 D C 0.237 176.539 176.300 0.003 0.000 0.987 80 D CA 1.232 55.235 54.000 0.005 0.000 0.829 80 D CB 0.021 40.824 40.800 0.006 0.000 0.961 80 D HN 0.045 nan 8.370 nan 0.000 0.460 81 D N 0.160 120.561 120.400 0.002 0.000 2.462 81 D HA 0.231 4.877 4.640 0.010 0.000 0.245 81 D C -2.599 173.698 176.300 -0.005 0.000 1.122 81 D CA -1.727 52.272 54.000 -0.002 0.000 0.864 81 D CB 1.865 42.664 40.800 -0.002 0.000 1.098 81 D HN -0.055 nan 8.370 nan 0.000 0.541 82 P HA 0.273 nan 4.420 nan 0.000 0.280 82 P C 0.961 178.246 177.300 -0.025 0.000 1.244 82 P CA -0.329 62.760 63.100 -0.019 0.000 0.784 82 P CB 1.419 33.084 31.700 -0.058 0.000 0.913 83 I N 1.556 122.133 120.570 0.011 0.000 2.406 83 I HA -0.033 4.143 4.170 0.010 0.000 0.249 83 I C 0.932 177.054 176.117 0.009 0.000 1.122 83 I CA 0.964 62.273 61.300 0.016 0.000 1.431 83 I CB -0.076 37.955 38.000 0.052 0.000 1.087 83 I HN 0.260 nan 8.210 nan 0.000 0.424 84 F N 1.683 121.555 119.950 -0.130 0.000 2.427 84 F HA 0.542 5.079 4.527 0.016 0.000 0.346 84 F C -0.499 175.137 175.800 -0.273 0.000 1.120 84 F CA -1.186 56.681 58.000 -0.222 0.000 1.033 84 F CB 0.874 39.801 39.000 -0.123 0.000 1.126 84 F HN -0.427 nan 8.300 nan 0.000 0.462 85 V N 7.363 126.561 119.914 -1.192 0.000 2.384 85 V HA 0.388 4.514 4.120 0.010 0.000 0.287 85 V C 0.254 175.469 176.094 -1.464 0.000 1.020 85 V CA -0.902 60.665 62.300 -1.221 0.000 0.850 85 V CB 1.349 32.429 31.823 -1.239 0.000 0.987 85 V HN 0.720 nan 8.190 nan 0.000 0.436 86 R N 2.883 122.737 120.500 -1.078 0.000 4.138 86 R HA 0.119 4.465 4.340 0.010 0.000 0.206 86 R C 1.486 177.650 176.300 -0.226 0.000 1.667 86 R CA 0.427 56.156 56.100 -0.619 0.000 1.481 86 R CB 0.051 30.191 30.300 -0.268 0.000 1.388 86 R HN 0.929 nan 8.270 nan 0.000 0.776 87 S N 0.693 116.289 115.700 -0.173 0.000 2.461 87 S HA 0.088 4.564 4.470 0.010 0.000 0.228 87 S C 0.906 175.613 174.600 0.178 0.000 1.005 87 S CA 0.256 58.510 58.200 0.090 0.000 0.942 87 S CB 0.065 63.439 63.200 0.289 0.000 0.776 87 S HN 0.669 nan 8.310 nan 0.000 0.514 88 G N -0.085 108.772 108.800 0.094 0.000 2.728 88 G HA2 -0.053 3.914 3.960 0.010 0.000 0.686 88 G HA3 -0.053 3.914 3.960 0.010 0.000 0.686 88 G C -0.864 174.092 174.900 0.094 0.000 1.337 88 G CA -0.488 44.632 45.100 0.034 0.000 0.861 88 G HN 0.970 nan 8.290 nan 0.000 0.597 89 V N 3.814 123.702 119.914 -0.044 0.000 2.409 89 V HA 0.561 4.687 4.120 0.010 0.000 0.291 89 V C 0.512 176.683 176.094 0.128 0.000 1.020 89 V CA -1.076 61.236 62.300 0.020 0.000 0.848 89 V CB 1.715 33.505 31.823 -0.055 0.000 0.990 89 V HN 0.806 nan 8.190 nan 0.000 0.430 90 I N 4.900 125.592 120.570 0.204 0.000 2.331 90 I HA 0.437 4.613 4.170 0.010 0.000 0.292 90 I C -0.422 175.790 176.117 0.158 0.000 0.998 90 I CA -0.169 61.276 61.300 0.241 0.000 1.267 90 I CB 1.593 39.591 38.000 -0.004 0.000 1.386 90 I HN 0.596 nan 8.210 nan 0.000 0.476 91 N N 8.243 127.048 118.700 0.176 0.000 2.485 91 N HA 0.410 5.156 4.740 0.010 0.000 0.243 91 N C -0.774 174.833 175.510 0.161 0.000 0.987 91 N CA -0.264 52.893 53.050 0.177 0.000 0.940 91 N CB 1.288 39.900 38.487 0.209 0.000 1.122 91 N HN 0.458 nan 8.380 nan 0.000 0.509 92 L N 1.128 122.441 121.223 0.150 0.000 2.322 92 L HA 0.859 5.205 4.340 0.010 0.000 0.279 92 L C 0.975 177.871 176.870 0.043 0.000 1.036 92 L CA -0.528 54.396 54.840 0.141 0.000 0.807 92 L CB 1.796 43.980 42.059 0.209 0.000 1.226 92 L HN 0.544 nan 8.230 nan 0.000 0.433 93 G N 1.981 110.667 108.800 -0.190 0.000 2.316 93 G HA2 0.260 4.227 3.960 0.010 0.000 0.296 93 G HA3 0.260 4.227 3.960 0.010 0.000 0.296 93 G C -3.287 170.969 174.900 -1.073 0.000 1.399 93 G CA -0.791 43.926 45.100 -0.638 0.000 0.833 93 G HN 0.255 nan 8.290 nan 0.000 0.565 94 P HA 0.305 nan 4.420 nan 0.000 0.268 94 P C 0.975 178.146 177.300 -0.214 0.000 1.205 94 P CA 0.715 63.511 63.100 -0.505 0.000 0.771 94 P CB 1.264 32.834 31.700 -0.217 0.000 0.858 95 A N 2.897 125.661 122.820 -0.094 0.000 2.186 95 A HA -0.187 4.139 4.320 0.010 0.000 0.219 95 A C 1.163 178.738 177.584 -0.014 0.000 1.159 95 A CA 1.893 53.912 52.037 -0.030 0.000 0.680 95 A CB -1.176 17.828 19.000 0.008 0.000 0.787 95 A HN 0.648 nan 8.150 nan 0.000 0.467 96 D N -0.877 119.511 120.400 -0.020 0.000 2.424 96 D HA 0.134 4.781 4.640 0.010 0.000 0.220 96 D C 0.516 176.817 176.300 0.002 0.000 1.150 96 D CA 0.353 54.352 54.000 -0.002 0.000 0.831 96 D CB -0.465 40.339 40.800 0.006 0.000 0.981 96 D HN 0.257 nan 8.370 nan 0.000 0.500 97 S N -1.711 113.988 115.700 -0.002 0.000 2.565 97 S HA 0.443 4.920 4.470 0.010 0.000 0.276 97 S C 1.506 176.137 174.600 0.051 0.000 1.326 97 S CA -0.036 58.179 58.200 0.026 0.000 1.045 97 S CB 1.062 64.278 63.200 0.027 0.000 0.918 97 S HN 0.289 nan 8.310 nan 0.000 0.505 98 T N 1.193 115.784 114.554 0.060 0.000 3.035 98 T HA 0.063 4.420 4.350 0.010 0.000 0.268 98 T C 1.131 175.871 174.700 0.067 0.000 1.109 98 T CA 0.874 63.002 62.100 0.048 0.000 1.119 98 T CB -0.616 68.275 68.868 0.038 0.000 0.900 98 T HN 0.692 nan 8.240 nan 0.000 0.503 99 F N 1.230 121.155 119.950 -0.042 0.000 2.074 99 F HA 0.149 4.682 4.527 0.009 0.000 0.293 99 F C 1.933 177.706 175.800 -0.044 0.000 1.116 99 F CA 0.831 58.795 58.000 -0.061 0.000 1.212 99 F CB -0.081 38.869 39.000 -0.084 0.000 0.998 99 F HN 0.090 nan 8.300 nan 0.000 0.471 100 L N 0.062 121.386 121.223 0.167 0.000 2.275 100 L HA -0.104 4.242 4.340 0.010 0.000 0.215 100 L C 2.636 179.507 176.870 0.000 0.000 1.119 100 L CA 0.741 55.623 54.840 0.071 0.000 0.790 100 L CB -1.117 41.012 42.059 0.116 0.000 0.919 100 L HN 0.276 nan 8.230 nan 0.000 0.443 101 A N 0.539 123.360 122.820 0.001 0.000 1.930 101 A HA -0.179 4.147 4.320 0.010 0.000 0.217 101 A C 2.046 179.635 177.584 0.008 0.000 1.175 101 A CA 1.648 53.688 52.037 0.006 0.000 0.627 101 A CB -0.383 18.615 19.000 -0.003 0.000 0.815 101 A HN 0.427 nan 8.150 nan 0.000 0.443 102 N N 0.083 118.753 118.700 -0.050 0.000 2.300 102 N HA -0.070 4.677 4.740 0.010 0.000 0.179 102 N C 1.705 177.216 175.510 0.001 0.000 1.016 102 N CA 1.358 54.397 53.050 -0.019 0.000 0.876 102 N CB -0.464 37.962 38.487 -0.103 0.000 0.979 102 N HN 0.268 nan 8.380 nan 0.000 0.432 103 V N 1.819 121.665 119.914 -0.113 0.000 2.261 103 V HA -0.209 3.917 4.120 0.010 0.000 0.246 103 V C 2.477 178.593 176.094 0.037 0.000 1.047 103 V CA 1.993 64.248 62.300 -0.074 0.000 1.015 103 V CB -0.994 30.760 31.823 -0.115 0.000 0.642 103 V HN 0.288 nan 8.190 nan 0.000 0.446 104 A N -0.800 122.053 122.820 0.055 0.000 1.930 104 A HA -0.275 4.051 4.320 0.010 0.000 0.217 104 A C 2.092 179.740 177.584 0.107 0.000 1.175 104 A CA 2.161 54.245 52.037 0.078 0.000 0.627 104 A CB -0.812 18.232 19.000 0.073 0.000 0.815 104 A HN 0.765 nan 8.150 nan 0.000 0.443 105 H N -0.057 119.038 119.070 0.041 0.000 2.357 105 H HA -0.022 4.540 4.556 0.010 0.000 0.301 105 H C 2.198 177.595 175.328 0.116 0.000 1.082 105 H CA 1.959 58.042 56.048 0.058 0.000 1.342 105 H CB -0.016 29.774 29.762 0.046 0.000 1.389 105 H HN 0.392 nan 8.280 nan 0.000 0.511 106 S N -0.105 115.690 115.700 0.159 0.000 2.387 106 S HA -0.052 4.424 4.470 0.010 0.000 0.226 106 S C 2.367 177.105 174.600 0.230 0.000 1.026 106 S CA 0.637 58.993 58.200 0.261 0.000 0.972 106 S CB -0.390 62.966 63.200 0.260 0.000 0.814 106 S HN 0.653 nan 8.310 nan 0.000 0.477 107 A N 1.733 124.632 122.820 0.133 0.000 1.940 107 A HA -0.161 4.165 4.320 0.010 0.000 0.219 107 A C 2.030 179.653 177.584 0.065 0.000 1.176 107 A CA 1.411 53.512 52.037 0.107 0.000 0.631 107 A CB -0.466 18.581 19.000 0.079 0.000 0.814 107 A HN 0.521 nan 8.150 nan 0.000 0.446 108 E N -0.888 119.315 120.200 0.004 0.000 2.047 108 E HA -0.180 4.176 4.350 0.010 0.000 0.191 108 E C 2.363 178.894 176.600 -0.115 0.000 0.987 108 E CA 1.022 57.388 56.400 -0.056 0.000 0.799 108 E CB -0.172 29.473 29.700 -0.090 0.000 0.752 108 E HN 0.530 nan 8.360 nan 0.000 0.449 109 Q N -0.134 119.548 119.800 -0.196 0.000 1.975 109 Q HA -0.148 4.198 4.340 0.010 0.000 0.205 109 Q C 1.449 177.240 176.000 -0.349 0.000 0.990 109 Q CA 1.178 56.752 55.803 -0.381 0.000 0.845 109 Q CB -0.181 28.204 28.738 -0.588 0.000 0.913 109 Q HN 0.468 nan 8.270 nan 0.000 0.420 110 W N 1.557 122.825 121.300 -0.053 0.000 3.314 110 W HA 0.096 4.762 4.660 0.011 0.000 0.419 110 W C 0.101 176.605 176.519 -0.026 0.000 1.021 110 W CA -0.029 57.301 57.345 -0.026 0.000 1.935 110 W CB 0.207 29.664 29.460 -0.005 0.000 1.008 110 W HN 0.380 nan 8.180 nan 0.000 0.803 111 Q N -0.374 119.480 119.800 0.090 0.000 2.461 111 Q HA -0.226 4.120 4.340 0.010 0.000 0.273 111 Q C -0.142 175.899 176.000 0.068 0.000 1.163 111 Q CA 0.925 56.760 55.803 0.052 0.000 0.929 111 Q CB -2.369 26.389 28.738 0.033 0.000 1.334 111 Q HN 0.427 nan 8.270 nan 0.000 0.499 112 L N 0.960 122.238 121.223 0.093 0.000 2.349 112 L HA 0.238 4.584 4.340 0.010 0.000 0.275 112 L C 1.303 178.209 176.870 0.060 0.000 1.115 112 L CA -0.070 54.818 54.840 0.079 0.000 0.820 112 L CB 0.605 42.730 42.059 0.109 0.000 1.135 112 L HN 0.122 nan 8.230 nan 0.000 0.445 113 N N 2.971 121.699 118.700 0.047 0.000 2.498 113 N HA 0.158 4.904 4.740 0.010 0.000 0.277 113 N C -1.344 174.184 175.510 0.031 0.000 1.208 113 N CA -0.246 52.828 53.050 0.039 0.000 1.029 113 N CB 0.389 38.895 38.487 0.033 0.000 1.403 113 N HN 0.282 nan 8.380 nan 0.000 0.500 114 V N 2.922 122.863 119.914 0.045 0.000 2.588 114 V HA 0.267 4.393 4.120 0.010 0.000 0.304 114 V C -0.501 175.642 176.094 0.082 0.000 1.042 114 V CA -0.836 61.492 62.300 0.047 0.000 0.877 114 V CB 1.976 33.833 31.823 0.056 0.000 0.996 114 V HN 0.514 nan 8.190 nan 0.000 0.425 115 E N 3.065 123.341 120.200 0.127 0.000 2.134 115 E HA 0.341 4.697 4.350 0.010 0.000 0.278 115 E C -0.601 176.096 176.600 0.162 0.000 0.959 115 E CA -0.640 55.855 56.400 0.159 0.000 0.783 115 E CB 1.950 31.789 29.700 0.232 0.000 1.095 115 E HN 0.456 nan 8.360 nan 0.000 0.399 116 K N 4.067 124.537 120.400 0.117 0.000 2.292 116 K HA 0.149 4.475 4.320 0.010 0.000 0.290 116 K C -1.012 175.651 176.600 0.104 0.000 1.083 116 K CA -0.506 55.845 56.287 0.106 0.000 0.918 116 K CB 0.311 32.858 32.500 0.078 0.000 1.089 116 K HN 0.225 nan 8.250 nan 0.000 0.473 117 L N 4.133 125.431 121.223 0.126 0.000 2.309 117 L HA 0.290 4.636 4.340 0.010 0.000 0.282 117 L C 0.039 176.965 176.870 0.093 0.000 1.036 117 L CA -0.225 54.682 54.840 0.112 0.000 0.806 117 L CB 1.353 43.508 42.059 0.159 0.000 1.220 117 L HN 0.715 nan 8.230 nan 0.000 0.429 118 D N 2.102 122.541 120.400 0.065 0.000 2.360 118 D HA 0.139 4.785 4.640 0.010 0.000 0.242 118 D C 0.765 177.107 176.300 0.070 0.000 1.184 118 D CA 0.530 54.564 54.000 0.058 0.000 0.930 118 D CB 1.926 42.746 40.800 0.034 0.000 1.161 118 D HN 0.706 nan 8.370 nan 0.000 0.447 119 A N 2.381 125.244 122.820 0.072 0.000 1.908 119 A HA -0.216 4.110 4.320 0.010 0.000 0.218 119 A C 1.879 179.491 177.584 0.046 0.000 1.181 119 A CA 1.410 53.494 52.037 0.079 0.000 0.627 119 A CB -0.305 18.741 19.000 0.076 0.000 0.818 119 A HN 0.594 nan 8.150 nan 0.000 0.445 120 Q N -0.771 119.045 119.800 0.026 0.000 2.245 120 Q HA -0.039 4.307 4.340 0.010 0.000 0.201 120 Q C 2.198 178.195 176.000 -0.005 0.000 0.955 120 Q CA 1.145 56.952 55.803 0.006 0.000 0.870 120 Q CB -0.703 28.035 28.738 -0.002 0.000 0.945 120 Q HN 0.657 nan 8.270 nan 0.000 0.461 121 G N 2.369 111.170 108.800 0.001 0.000 2.421 121 G HA2 -0.221 3.745 3.960 0.010 0.000 0.216 121 G HA3 -0.221 3.745 3.960 0.010 0.000 0.216 121 G C 1.597 176.468 174.900 -0.048 0.000 1.171 121 G CA 1.076 46.161 45.100 -0.026 0.000 0.775 121 G HN 0.435 nan 8.290 nan 0.000 0.543 122 I N -1.416 119.173 120.570 0.031 0.000 2.179 122 I HA -0.111 4.065 4.170 0.010 0.000 0.242 122 I C 2.771 178.945 176.117 0.096 0.000 1.088 122 I CA 1.485 62.858 61.300 0.121 0.000 1.357 122 I CB -0.572 37.569 38.000 0.235 0.000 1.051 122 I HN 0.101 nan 8.210 nan 0.000 0.409 123 M N 1.389 121.019 119.600 0.051 0.000 2.229 123 M HA -0.050 4.436 4.480 0.010 0.000 0.264 123 M C 2.497 178.787 176.300 -0.017 0.000 1.063 123 M CA 1.806 57.124 55.300 0.030 0.000 1.114 123 M CB -0.333 32.271 32.600 0.006 0.000 1.387 123 M HN 0.432 nan 8.290 nan 0.000 0.420 124 A N -0.311 122.474 122.820 -0.057 0.000 2.014 124 A HA -0.096 4.230 4.320 0.010 0.000 0.218 124 A C 2.156 179.635 177.584 -0.175 0.000 1.163 124 A CA 1.278 53.258 52.037 -0.095 0.000 0.652 124 A CB -0.435 18.511 19.000 -0.091 0.000 0.808 124 A HN 0.435 nan 8.150 nan 0.000 0.449 125 R N -2.124 118.208 120.500 -0.281 0.000 2.189 125 R HA 0.016 4.362 4.340 0.010 0.000 0.203 125 R C -0.581 175.276 176.300 -0.739 0.000 1.012 125 R CA 0.350 56.079 56.100 -0.618 0.000 1.015 125 R CB 0.200 29.921 30.300 -0.966 0.000 0.938 125 R HN 0.587 nan 8.270 nan 0.000 0.472 126 W N 0.269 121.513 121.300 -0.094 0.000 2.538 126 W HA 0.305 4.969 4.660 0.007 0.000 0.291 126 W C -2.537 173.950 176.519 -0.054 0.000 1.020 126 W CA -2.120 55.183 57.345 -0.069 0.000 1.375 126 W CB 1.338 30.745 29.460 -0.088 0.000 1.247 126 W HN -0.075 nan 8.180 nan 0.000 0.377 127 P HA -0.213 nan 4.420 nan 0.000 0.221 127 P C 1.387 178.707 177.300 0.033 0.000 1.145 127 P CA 1.891 65.013 63.100 0.036 0.000 0.795 127 P CB 0.403 32.099 31.700 -0.007 0.000 0.775 128 E N -0.590 119.636 120.200 0.043 0.000 2.358 128 E HA -0.013 4.343 4.350 0.010 0.000 0.195 128 E C 0.823 177.496 176.600 0.123 0.000 1.010 128 E CA 0.490 56.885 56.400 -0.008 0.000 0.856 128 E CB -0.233 29.251 29.700 -0.360 0.000 0.795 128 E HN 0.373 nan 8.360 nan 0.000 0.504 129 I N 1.845 122.493 120.570 0.130 0.000 2.321 129 I HA 0.270 4.446 4.170 0.010 0.000 0.291 129 I C 0.059 176.166 176.117 -0.016 0.000 0.998 129 I CA -0.809 60.516 61.300 0.042 0.000 1.227 129 I CB 0.971 38.977 38.000 0.011 0.000 1.368 129 I HN -0.290 nan 8.210 nan 0.000 0.466 130 R N 5.932 126.372 120.500 -0.101 0.000 2.393 130 R HA 0.681 5.027 4.340 0.010 0.000 0.315 130 R C -1.216 174.957 176.300 -0.211 0.000 0.952 130 R CA -0.528 55.496 56.100 -0.127 0.000 0.842 130 R CB 1.487 31.710 30.300 -0.129 0.000 1.163 130 R HN 0.521 nan 8.270 nan 0.000 0.450 131 V N 1.801 121.602 119.914 -0.189 0.000 2.914 131 V HA 0.774 4.900 4.120 0.010 0.000 0.314 131 V C -2.363 173.548 176.094 -0.306 0.000 1.084 131 V CA -2.638 59.472 62.300 -0.317 0.000 0.963 131 V CB 1.693 33.426 31.823 -0.150 0.000 1.025 131 V HN 0.638 nan 8.190 nan 0.000 0.432 132 P HA 0.128 nan 4.420 nan 0.000 0.269 132 P C 0.410 177.663 177.300 -0.080 0.000 1.217 132 P CA 0.144 63.083 63.100 -0.268 0.000 0.783 132 P CB 0.380 31.888 31.700 -0.321 0.000 0.898 133 D N 0.578 120.963 120.400 -0.026 0.000 2.350 133 D HA -0.156 4.490 4.640 0.010 0.000 0.216 133 D C 0.662 177.002 176.300 0.067 0.000 0.968 133 D CA 1.021 55.032 54.000 0.018 0.000 0.894 133 D CB -0.583 40.220 40.800 0.005 0.000 0.909 133 D HN 0.549 nan 8.370 nan 0.000 0.520 134 N N -1.292 117.477 118.700 0.115 0.000 2.280 134 N HA -0.077 4.669 4.740 0.010 0.000 0.192 134 N C -0.080 175.563 175.510 0.223 0.000 1.109 134 N CA -0.450 52.688 53.050 0.146 0.000 0.855 134 N CB -0.164 38.402 38.487 0.131 0.000 0.974 134 N HN -0.067 nan 8.380 nan 0.000 0.482 135 Y N 0.807 121.115 120.300 0.013 0.000 2.326 135 Y HA 0.436 4.992 4.550 0.010 0.000 0.333 135 Y C 0.227 176.147 175.900 0.035 0.000 1.240 135 Y CA -0.951 57.162 58.100 0.022 0.000 1.365 135 Y CB 0.576 39.040 38.460 0.007 0.000 1.289 135 Y HN -0.007 nan 8.280 nan 0.000 0.548 136 I N 0.761 121.379 120.570 0.080 0.000 2.730 136 I HA 0.611 4.788 4.170 0.010 0.000 0.298 136 I C -0.093 176.077 176.117 0.089 0.000 1.089 136 I CA -0.542 60.805 61.300 0.079 0.000 1.041 136 I CB 2.323 40.351 38.000 0.047 0.000 1.235 136 I HN 0.671 nan 8.210 nan 0.000 0.423 137 G N 5.343 114.218 108.800 0.125 0.000 2.453 137 G HA2 0.738 4.704 3.960 0.010 0.000 0.323 137 G HA3 0.738 4.704 3.960 0.010 0.000 0.323 137 G C -1.481 173.520 174.900 0.168 0.000 1.198 137 G CA -0.442 44.753 45.100 0.159 0.000 0.959 137 G HN 0.447 nan 8.290 nan 0.000 0.482 138 L N 1.668 123.004 121.223 0.188 0.000 2.454 138 L HA 0.311 4.657 4.340 0.010 0.000 0.258 138 L C -1.029 175.986 176.870 0.242 0.000 1.025 138 L CA -0.605 54.346 54.840 0.184 0.000 0.901 138 L CB 1.349 43.484 42.059 0.126 0.000 1.210 138 L HN 0.490 nan 8.230 nan 0.000 0.457 139 F N 3.110 123.140 119.950 0.135 0.000 2.424 139 F HA 0.320 4.852 4.527 0.008 0.000 0.356 139 F C 0.460 176.338 175.800 0.130 0.000 1.110 139 F CA -0.308 57.785 58.000 0.155 0.000 1.161 139 F CB 0.903 40.067 39.000 0.274 0.000 1.115 139 F HN 0.375 nan 8.300 nan 0.000 0.507 140 E N 4.072 123.968 120.200 -0.507 0.000 2.133 140 E HA 0.226 4.582 4.350 0.010 0.000 0.274 140 E C 0.110 176.264 176.600 -0.743 0.000 0.930 140 E CA -0.287 55.852 56.400 -0.434 0.000 0.770 140 E CB 1.269 30.867 29.700 -0.170 0.000 1.104 140 E HN 0.814 nan 8.360 nan 0.000 0.403 141 T N 2.993 117.239 114.554 -0.513 0.000 2.851 141 T HA -0.078 4.278 4.350 0.010 0.000 0.262 141 T C 0.718 175.374 174.700 -0.073 0.000 1.043 141 T CA 0.636 62.532 62.100 -0.340 0.000 1.140 141 T CB 0.011 68.829 68.868 -0.084 0.000 0.872 141 T HN 0.438 nan 8.240 nan 0.000 0.446 142 D N 1.315 121.737 120.400 0.037 0.000 2.363 142 D HA 0.154 4.800 4.640 0.010 0.000 0.226 142 D C 1.159 177.687 176.300 0.379 0.000 1.020 142 D CA 0.255 54.371 54.000 0.194 0.000 0.892 142 D CB 0.065 40.959 40.800 0.157 0.000 0.900 142 D HN 0.258 nan 8.370 nan 0.000 0.531 143 S N -1.361 114.445 115.700 0.177 0.000 2.623 143 S HA 0.682 5.158 4.470 0.010 0.000 0.278 143 S C 0.622 175.339 174.600 0.195 0.000 1.148 143 S CA 0.148 58.373 58.200 0.042 0.000 1.028 143 S CB 1.399 64.462 63.200 -0.228 0.000 1.145 143 S HN 0.327 nan 8.310 nan 0.000 0.523 144 G N -0.364 108.522 108.800 0.144 0.000 2.553 144 G HA2 0.300 4.266 3.960 0.010 0.000 0.106 144 G HA3 0.300 4.266 3.960 0.010 0.000 0.106 144 G C -1.410 173.604 174.900 0.190 0.000 1.126 144 G CA -0.018 45.139 45.100 0.095 0.000 1.075 144 G HN 1.202 nan 8.290 nan 0.000 0.472 145 F N -0.911 119.073 119.950 0.056 0.000 2.692 145 F HA 0.924 5.455 4.527 0.008 0.000 0.320 145 F C -1.259 174.574 175.800 0.056 0.000 1.123 145 F CA -1.485 56.565 58.000 0.084 0.000 0.961 145 F CB 1.275 40.409 39.000 0.222 0.000 1.383 145 F HN 0.507 nan 8.300 nan 0.000 0.483 146 L N 1.479 122.826 121.223 0.206 0.000 2.371 146 L HA 0.593 4.939 4.340 0.010 0.000 0.262 146 L C -0.497 176.377 176.870 0.006 0.000 1.006 146 L CA -1.155 53.665 54.840 -0.033 0.000 0.818 146 L CB 2.198 44.100 42.059 -0.262 0.000 1.354 146 L HN 0.544 nan 8.230 nan 0.000 0.415 147 R N 1.037 121.518 120.500 -0.031 0.000 2.408 147 R HA 0.138 4.484 4.340 0.010 0.000 0.308 147 R C 0.968 177.225 176.300 -0.073 0.000 1.210 147 R CA -0.029 56.047 56.100 -0.039 0.000 1.115 147 R CB 1.023 31.320 30.300 -0.005 0.000 1.127 147 R HN 0.863 nan 8.270 nan 0.000 0.523 148 S N 1.791 117.344 115.700 -0.246 0.000 2.368 148 S HA -0.175 4.302 4.470 0.010 0.000 0.224 148 S C 1.386 175.975 174.600 -0.018 0.000 1.029 148 S CA 0.869 58.855 58.200 -0.357 0.000 0.988 148 S CB 0.054 62.674 63.200 -0.966 0.000 0.838 148 S HN 0.565 nan 8.310 nan 0.000 0.462 149 E N 1.187 121.368 120.200 -0.031 0.000 2.047 149 E HA 0.020 4.377 4.350 0.010 0.000 0.191 149 E C 2.142 178.744 176.600 0.002 0.000 0.987 149 E CA 1.054 57.460 56.400 0.010 0.000 0.799 149 E CB -0.321 29.396 29.700 0.027 0.000 0.752 149 E HN 0.407 nan 8.360 nan 0.000 0.449 150 L N 0.576 121.796 121.223 -0.005 0.000 2.083 150 L HA -0.179 4.167 4.340 0.010 0.000 0.209 150 L C 2.399 179.239 176.870 -0.050 0.000 1.083 150 L CA 1.036 55.864 54.840 -0.021 0.000 0.752 150 L CB -0.274 41.773 42.059 -0.021 0.000 0.899 150 L HN 0.155 nan 8.230 nan 0.000 0.433 151 A N 0.043 122.853 122.820 -0.017 0.000 1.933 151 A HA -0.203 4.123 4.320 0.010 0.000 0.218 151 A C 2.082 179.579 177.584 -0.145 0.000 1.175 151 A CA 1.559 53.521 52.037 -0.126 0.000 0.628 151 A CB -0.541 18.570 19.000 0.185 0.000 0.814 151 A HN 0.459 nan 8.150 nan 0.000 0.444 152 I N -0.669 119.959 120.570 0.097 0.000 2.233 152 I HA -0.213 3.964 4.170 0.010 0.000 0.243 152 I C 2.483 178.639 176.117 0.066 0.000 1.093 152 I CA 1.677 63.072 61.300 0.158 0.000 1.380 152 I CB -0.265 37.734 38.000 -0.001 0.000 1.067 152 I HN 0.355 nan 8.210 nan 0.000 0.413 153 K N 1.628 122.028 120.400 -0.000 0.000 2.034 153 K HA -0.256 4.070 4.320 0.010 0.000 0.214 153 K C 1.950 178.547 176.600 -0.006 0.000 1.051 153 K CA 2.916 59.201 56.287 -0.003 0.000 0.931 153 K CB -0.929 31.564 32.500 -0.011 0.000 0.715 153 K HN 0.461 nan 8.250 nan 0.000 0.446 154 T N -2.282 112.227 114.554 -0.076 0.000 2.746 154 T HA -0.153 4.203 4.350 0.010 0.000 0.267 154 T C 1.814 176.438 174.700 -0.128 0.000 1.039 154 T CA 1.118 63.132 62.100 -0.144 0.000 1.142 154 T CB -0.693 68.012 68.868 -0.272 0.000 0.866 154 T HN 0.297 nan 8.240 nan 0.000 0.444 155 W N 1.083 122.266 121.300 -0.195 0.000 2.363 155 W HA 0.143 4.813 4.660 0.016 0.000 0.296 155 W C 2.177 178.643 176.519 -0.087 0.000 1.212 155 W CA -0.532 56.667 57.345 -0.243 0.000 1.260 155 W CB -1.059 28.290 29.460 -0.185 0.000 1.131 155 W HN 0.260 nan 8.180 nan 0.000 0.530 156 I N 0.150 120.840 120.570 0.200 0.000 2.179 156 I HA -0.326 3.850 4.170 0.010 0.000 0.242 156 I C 2.601 178.811 176.117 0.154 0.000 1.088 156 I CA 1.836 63.252 61.300 0.192 0.000 1.357 156 I CB -0.918 37.191 38.000 0.181 0.000 1.051 156 I HN -0.111 nan 8.210 nan 0.000 0.409 157 Q N 0.496 120.356 119.800 0.100 0.000 2.119 157 Q HA -0.140 4.207 4.340 0.010 0.000 0.201 157 Q C 2.065 178.109 176.000 0.073 0.000 0.972 157 Q CA 1.818 57.666 55.803 0.075 0.000 0.847 157 Q CB -0.414 28.351 28.738 0.044 0.000 0.903 157 Q HN 0.516 nan 8.270 nan 0.000 0.433 158 L N -0.363 120.895 121.223 0.059 0.000 2.156 158 L HA -0.014 4.332 4.340 0.010 0.000 0.208 158 L C 2.332 179.317 176.870 0.192 0.000 1.095 158 L CA 0.913 55.812 54.840 0.099 0.000 0.770 158 L CB -0.565 41.474 42.059 -0.032 0.000 0.914 158 L HN 0.302 nan 8.230 nan 0.000 0.439 159 A N -0.201 122.737 122.820 0.196 0.000 1.929 159 A HA -0.202 4.124 4.320 0.010 0.000 0.216 159 A C 2.375 180.007 177.584 0.080 0.000 1.176 159 A CA 1.497 53.623 52.037 0.148 0.000 0.628 159 A CB -0.320 18.760 19.000 0.134 0.000 0.816 159 A HN 0.279 nan 8.150 nan 0.000 0.444 160 K N 0.014 120.461 120.400 0.079 0.000 2.026 160 K HA -0.191 4.135 4.320 0.010 0.000 0.208 160 K C 1.876 178.499 176.600 0.039 0.000 1.048 160 K CA 1.722 58.035 56.287 0.044 0.000 0.929 160 K CB -0.176 32.355 32.500 0.053 0.000 0.713 160 K HN 0.634 nan 8.250 nan 0.000 0.439 161 E N -0.068 120.166 120.200 0.056 0.000 2.077 161 E HA -0.165 4.191 4.350 0.010 0.000 0.193 161 E C 1.563 178.189 176.600 0.043 0.000 0.989 161 E CA 1.074 57.504 56.400 0.051 0.000 0.800 161 E CB -0.113 29.627 29.700 0.066 0.000 0.746 161 E HN 0.366 nan 8.360 nan 0.000 0.452 162 A N 0.534 123.383 122.820 0.048 0.000 2.258 162 A HA 0.242 4.568 4.320 0.010 0.000 0.206 162 A C 1.424 179.018 177.584 0.016 0.000 1.222 162 A CA 0.732 52.786 52.037 0.029 0.000 0.822 162 A CB -0.683 18.329 19.000 0.019 0.000 0.804 162 A HN 0.333 nan 8.150 nan 0.000 0.483 163 G N -1.849 106.961 108.800 0.017 0.000 2.171 163 G HA2 -0.225 3.741 3.960 0.010 0.000 0.238 163 G HA3 -0.225 3.741 3.960 0.010 0.000 0.238 163 G C 0.191 175.096 174.900 0.010 0.000 1.039 163 G CA 0.096 45.204 45.100 0.013 0.000 0.759 163 G HN 0.984 nan 8.290 nan 0.000 0.501 164 C N 0.704 120.001 119.300 -0.005 0.000 2.405 164 C HA 0.861 5.327 4.460 0.010 0.000 0.365 164 C C 1.152 176.100 174.990 -0.071 0.000 1.233 164 C CA 0.372 59.371 59.018 -0.031 0.000 2.230 164 C CB 0.267 27.985 27.740 -0.035 0.000 2.443 164 C HN 1.530 nan 8.230 nan 0.000 0.556 165 A N 4.596 127.343 122.820 -0.121 0.000 2.309 165 A HA 0.617 4.943 4.320 0.010 0.000 0.298 165 A C -0.572 176.823 177.584 -0.315 0.000 1.165 165 A CA -0.185 51.739 52.037 -0.189 0.000 0.821 165 A CB 0.357 19.252 19.000 -0.175 0.000 1.102 165 A HN 0.922 nan 8.150 nan 0.000 0.500 166 Q N 1.394 120.952 119.800 -0.402 0.000 2.397 166 Q HA 0.374 4.720 4.340 0.010 0.000 0.260 166 Q C -1.680 173.854 176.000 -0.777 0.000 1.002 166 Q CA -0.431 54.932 55.803 -0.733 0.000 0.716 166 Q CB 1.987 30.131 28.738 -0.991 0.000 1.258 166 Q HN 0.607 nan 8.270 nan 0.000 0.477 167 L N 3.051 123.942 121.223 -0.554 0.000 2.272 167 L HA 0.404 4.750 4.340 0.010 0.000 0.284 167 L C -0.736 176.101 176.870 -0.054 0.000 1.045 167 L CA 0.383 55.045 54.840 -0.295 0.000 0.842 167 L CB 0.036 41.944 42.059 -0.252 0.000 1.224 167 L HN 0.666 nan 8.230 nan 0.000 0.430 168 F N 1.409 121.351 119.950 -0.014 0.000 2.390 168 F HA 0.150 4.683 4.527 0.010 0.000 0.281 168 F C 1.206 177.014 175.800 0.013 0.000 1.016 168 F CA -0.187 57.824 58.000 0.018 0.000 1.286 168 F CB 0.310 39.339 39.000 0.048 0.000 1.134 168 F HN 0.474 nan 8.300 nan 0.000 0.597 169 N N 0.096 118.919 118.700 0.206 0.000 2.652 169 N HA 0.036 4.782 4.740 0.010 0.000 0.259 169 N C -1.136 174.380 175.510 0.010 0.000 1.240 169 N CA -0.058 53.035 53.050 0.072 0.000 0.951 169 N CB 0.192 38.720 38.487 0.069 0.000 1.281 169 N HN 0.004 nan 8.380 nan 0.000 0.507 170 C N 1.451 120.766 119.300 0.026 0.000 2.814 170 C HA 0.413 4.879 4.460 0.010 0.000 0.269 170 C C -2.579 172.413 174.990 0.003 0.000 1.090 170 C CA -2.309 56.719 59.018 0.017 0.000 1.492 170 C CB -0.503 27.266 27.740 0.049 0.000 1.825 170 C HN 0.257 nan 8.230 nan 0.000 0.442 171 P HA 0.109 nan 4.420 nan 0.000 0.267 171 P C -0.192 177.110 177.300 0.003 0.000 1.209 171 P CA 0.316 63.389 63.100 -0.044 0.000 0.763 171 P CB 0.536 32.180 31.700 -0.094 0.000 0.816 172 V N 3.602 123.532 119.914 0.027 0.000 2.715 172 V HA 0.054 4.180 4.120 0.010 0.000 0.299 172 V C 1.608 177.718 176.094 0.027 0.000 1.054 172 V CA 0.861 63.184 62.300 0.040 0.000 1.077 172 V CB 0.504 32.356 31.823 0.049 0.000 0.972 172 V HN 0.721 nan 8.190 nan 0.000 0.484 173 T N 0.010 114.578 114.554 0.024 0.000 2.969 173 T HA 0.623 4.979 4.350 0.010 0.000 0.250 173 T C 0.331 175.041 174.700 0.017 0.000 1.021 173 T CA 0.478 62.587 62.100 0.015 0.000 1.003 173 T CB 0.570 69.441 68.868 0.006 0.000 1.040 173 T HN 1.208 nan 8.240 nan 0.000 0.492 174 A N 0.443 123.273 122.820 0.016 0.000 2.594 174 A HA 0.668 4.994 4.320 0.010 0.000 0.296 174 A C -1.643 175.938 177.584 -0.005 0.000 1.056 174 A CA -0.912 51.131 52.037 0.011 0.000 0.693 174 A CB 0.735 19.739 19.000 0.007 0.000 1.278 174 A HN 0.325 nan 8.150 nan 0.000 0.408 175 I N 1.220 121.780 120.570 -0.017 0.000 2.437 175 I HA 0.595 4.771 4.170 0.010 0.000 0.298 175 I C 0.470 176.523 176.117 -0.107 0.000 0.984 175 I CA -0.475 60.780 61.300 -0.076 0.000 1.214 175 I CB 1.669 39.623 38.000 -0.077 0.000 1.365 175 I HN 0.715 nan 8.210 nan 0.000 0.469 176 R N 4.466 124.847 120.500 -0.199 0.000 2.686 176 R HA 0.489 4.835 4.340 0.010 0.000 0.283 176 R C -1.376 174.716 176.300 -0.346 0.000 0.978 176 R CA -0.729 55.272 56.100 -0.165 0.000 0.897 176 R CB 1.601 31.855 30.300 -0.076 0.000 1.192 176 R HN 0.607 nan 8.270 nan 0.000 0.457 177 H N 2.035 121.054 119.070 -0.085 0.000 2.489 177 H HA 0.255 4.817 4.556 0.010 0.000 0.343 177 H C -0.589 174.743 175.328 0.007 0.000 1.086 177 H CA -0.586 55.411 56.048 -0.086 0.000 1.198 177 H CB 2.152 31.755 29.762 -0.264 0.000 1.490 177 H HN 0.646 nan 8.280 nan 0.000 0.504 178 D N 0.774 121.253 120.400 0.131 0.000 3.168 178 D HA -0.013 4.634 4.640 0.010 0.000 0.219 178 D C 0.565 176.935 176.300 0.115 0.000 1.310 178 D CA 0.134 54.194 54.000 0.099 0.000 1.348 178 D CB 0.805 41.637 40.800 0.054 0.000 0.925 178 D HN 0.506 nan 8.370 nan 0.000 0.185 179 D N -1.519 118.936 120.400 0.091 0.000 2.097 179 D HA 0.008 4.654 4.640 0.010 0.000 0.325 179 D C 0.550 176.895 176.300 0.075 0.000 1.087 179 D CA 0.299 54.349 54.000 0.083 0.000 0.917 179 D CB 0.338 41.171 40.800 0.056 0.000 1.784 179 D HN -0.108 nan 8.370 nan 0.000 0.532 180 D N -0.331 120.105 120.400 0.061 0.000 2.201 180 D HA 0.355 5.001 4.640 0.010 0.000 0.209 180 D C 1.156 177.492 176.300 0.060 0.000 0.961 180 D CA 1.221 55.250 54.000 0.049 0.000 0.861 180 D CB 0.590 41.409 40.800 0.032 0.000 0.997 180 D HN 0.271 nan 8.370 nan 0.000 0.486 181 G N -1.054 107.785 108.800 0.066 0.000 2.677 181 G HA2 0.471 4.438 3.960 0.010 0.000 0.283 181 G HA3 0.471 4.438 3.960 0.010 0.000 0.283 181 G C -1.642 173.284 174.900 0.043 0.000 1.221 181 G CA -0.512 44.631 45.100 0.070 0.000 0.851 181 G HN -0.046 nan 8.290 nan 0.000 0.504 182 V N 1.052 120.971 119.914 0.008 0.000 2.513 182 V HA 0.690 4.816 4.120 0.010 0.000 0.299 182 V C 0.071 176.129 176.094 -0.061 0.000 1.035 182 V CA -0.541 61.699 62.300 -0.101 0.000 0.889 182 V CB 1.070 32.832 31.823 -0.102 0.000 0.988 182 V HN 0.958 nan 8.190 nan 0.000 0.440 183 T N 2.476 116.966 114.554 -0.107 0.000 2.888 183 T HA 0.823 5.179 4.350 0.010 0.000 0.284 183 T C -0.308 174.362 174.700 -0.050 0.000 1.017 183 T CA -0.473 61.601 62.100 -0.044 0.000 1.022 183 T CB 1.728 70.571 68.868 -0.042 0.000 1.013 183 T HN 0.761 nan 8.240 nan 0.000 0.465 184 I N -0.983 119.596 120.570 0.014 0.000 2.714 184 I HA 0.351 4.527 4.170 0.010 0.000 0.276 184 I C 0.066 176.215 176.117 0.053 0.000 1.196 184 I CA -1.076 60.242 61.300 0.030 0.000 1.068 184 I CB 0.663 38.698 38.000 0.058 0.000 1.291 184 I HN 0.694 nan 8.210 nan 0.000 0.530 185 E N 3.010 123.215 120.200 0.008 0.000 2.465 185 E HA 0.267 4.623 4.350 0.010 0.000 0.260 185 E C -0.225 176.389 176.600 0.024 0.000 0.980 185 E CA -0.145 56.252 56.400 -0.005 0.000 0.927 185 E CB 0.374 30.062 29.700 -0.021 0.000 0.934 185 E HN 0.654 nan 8.360 nan 0.000 0.459 186 T N -1.014 113.560 114.554 0.033 0.000 2.905 186 T HA 0.551 4.907 4.350 0.010 0.000 0.283 186 T C 0.936 175.652 174.700 0.026 0.000 1.031 186 T CA -0.507 61.627 62.100 0.056 0.000 1.002 186 T CB 1.548 70.498 68.868 0.136 0.000 1.200 186 T HN 0.498 nan 8.240 nan 0.000 0.560 187 A N -0.554 122.281 122.820 0.024 0.000 2.216 187 A HA 0.009 4.335 4.320 0.010 0.000 0.214 187 A C 1.727 179.318 177.584 0.013 0.000 1.160 187 A CA 1.421 53.463 52.037 0.008 0.000 0.725 187 A CB -0.833 18.166 19.000 -0.002 0.000 0.784 187 A HN 0.915 nan 8.150 nan 0.000 0.472 188 D N -1.891 118.528 120.400 0.031 0.000 3.105 188 D HA 0.306 4.952 4.640 0.010 0.000 0.291 188 D C 1.012 177.307 176.300 -0.009 0.000 1.218 188 D CA 1.375 55.395 54.000 0.033 0.000 1.029 188 D CB 0.756 41.607 40.800 0.085 0.000 1.207 188 D HN 0.348 nan 8.370 nan 0.000 0.437 189 G N -0.213 108.558 108.800 -0.049 0.000 2.846 189 G HA2 0.434 4.401 3.960 0.010 0.000 0.299 189 G HA3 0.434 4.401 3.960 0.010 0.000 0.299 189 G C -1.346 173.332 174.900 -0.370 0.000 1.242 189 G CA -0.411 44.558 45.100 -0.219 0.000 0.800 189 G HN 0.022 nan 8.290 nan 0.000 0.538 190 E N -0.613 119.239 120.200 -0.580 0.000 2.238 190 E HA 0.586 4.942 4.350 0.010 0.000 0.267 190 E C -1.729 174.416 176.600 -0.758 0.000 0.887 190 E CA -0.446 55.665 56.400 -0.481 0.000 0.769 190 E CB 2.377 31.942 29.700 -0.226 0.000 1.187 190 E HN 0.416 nan 8.360 nan 0.000 0.416 191 Y N 0.296 120.619 120.300 0.039 0.000 2.534 191 Y HA 0.254 4.811 4.550 0.011 0.000 0.345 191 Y C -0.179 175.764 175.900 0.071 0.000 1.031 191 Y CA -1.010 57.140 58.100 0.084 0.000 1.022 191 Y CB 1.917 40.455 38.460 0.131 0.000 1.292 191 Y HN 0.405 nan 8.280 nan 0.000 0.459 192 Q N 1.532 121.481 119.800 0.248 0.000 2.484 192 Q HA 1.010 5.356 4.340 0.010 0.000 0.285 192 Q C -1.797 174.313 176.000 0.184 0.000 1.097 192 Q CA -1.279 54.615 55.803 0.152 0.000 0.802 192 Q CB 3.102 31.881 28.738 0.068 0.000 1.444 192 Q HN 0.827 nan 8.270 nan 0.000 0.429 193 A N 0.635 123.531 122.820 0.125 0.000 2.609 193 A HA 0.442 4.768 4.320 0.010 0.000 0.291 193 A C -0.502 177.131 177.584 0.082 0.000 1.096 193 A CA -0.774 51.341 52.037 0.130 0.000 0.684 193 A CB 1.655 20.747 19.000 0.153 0.000 1.282 193 A HN 0.769 nan 8.150 nan 0.000 0.412 194 K N -0.174 120.269 120.400 0.072 0.000 2.228 194 K HA 0.064 4.391 4.320 0.010 0.000 0.202 194 K C 0.219 176.855 176.600 0.059 0.000 1.051 194 K CA 1.112 57.429 56.287 0.050 0.000 0.960 194 K CB 0.047 32.563 32.500 0.027 0.000 0.743 194 K HN 0.525 nan 8.250 nan 0.000 0.458 195 K N -1.137 119.309 120.400 0.077 0.000 2.469 195 K HA 0.618 4.944 4.320 0.010 0.000 0.268 195 K C -1.631 175.053 176.600 0.140 0.000 1.027 195 K CA -0.849 55.511 56.287 0.122 0.000 0.893 195 K CB 2.428 34.984 32.500 0.093 0.000 1.460 195 K HN -0.036 nan 8.250 nan 0.000 0.449 196 A N 0.881 123.816 122.820 0.192 0.000 2.587 196 A HA 0.742 5.068 4.320 0.010 0.000 0.293 196 A C -1.819 175.840 177.584 0.125 0.000 1.087 196 A CA -0.567 51.547 52.037 0.128 0.000 0.692 196 A CB 0.985 20.028 19.000 0.073 0.000 1.291 196 A HN 0.473 nan 8.150 nan 0.000 0.407 197 I N 0.967 121.572 120.570 0.057 0.000 2.406 197 I HA 0.454 4.630 4.170 0.010 0.000 0.290 197 I C -0.651 175.461 176.117 -0.009 0.000 0.999 197 I CA -0.337 60.962 61.300 -0.001 0.000 1.124 197 I CB 2.099 40.089 38.000 -0.017 0.000 1.289 197 I HN 0.346 nan 8.210 nan 0.000 0.441 198 V N 5.943 125.843 119.914 -0.023 0.000 2.333 198 V HA 0.317 4.443 4.120 0.010 0.000 0.274 198 V C -0.187 175.894 176.094 -0.021 0.000 1.028 198 V CA -0.521 61.775 62.300 -0.005 0.000 0.851 198 V CB 0.787 32.618 31.823 0.012 0.000 1.000 198 V HN 0.964 nan 8.190 nan 0.000 0.456 199 C N 2.072 121.369 119.300 -0.004 0.000 3.235 199 C HA 0.677 5.143 4.460 0.010 0.000 0.198 199 C C 1.241 176.251 174.990 0.034 0.000 1.527 199 C CA -0.187 58.824 59.018 -0.012 0.000 1.167 199 C CB -0.457 27.256 27.740 -0.043 0.000 1.938 199 C HN 0.833 nan 8.230 nan 0.000 0.593 200 A N 0.932 123.787 122.820 0.059 0.000 2.235 200 A HA 0.559 4.885 4.320 0.010 0.000 0.208 200 A C 1.704 179.367 177.584 0.133 0.000 1.172 200 A CA 1.452 53.557 52.037 0.113 0.000 0.786 200 A CB -0.817 18.259 19.000 0.127 0.000 0.804 200 A HN 2.414 nan 8.150 nan 0.000 0.479 201 G N -0.769 108.074 108.800 0.071 0.000 2.553 201 G HA2 -0.253 3.713 3.960 0.010 0.000 0.242 201 G HA3 -0.253 3.713 3.960 0.010 0.000 0.242 201 G C 0.852 175.737 174.900 -0.025 0.000 1.277 201 G CA 0.703 45.826 45.100 0.040 0.000 0.910 201 G HN 1.403 nan 8.290 nan 0.000 0.576 202 T N -2.343 112.127 114.554 -0.140 0.000 3.400 202 T HA 0.217 4.573 4.350 0.010 0.000 0.254 202 T C 0.947 175.255 174.700 -0.653 0.000 1.153 202 T CA 1.624 63.487 62.100 -0.395 0.000 1.012 202 T CB -0.462 68.100 68.868 -0.510 0.000 0.994 202 T HN 0.622 nan 8.240 nan 0.000 0.555 203 W N -0.766 120.579 121.300 0.075 0.000 2.407 203 W HA 0.492 5.158 4.660 0.010 0.000 0.370 203 W C 1.396 177.952 176.519 0.062 0.000 0.928 203 W CA -0.844 56.543 57.345 0.070 0.000 2.005 203 W CB 0.342 29.848 29.460 0.077 0.000 1.171 203 W HN 0.028 nan 8.180 nan 0.000 0.572 204 V N 1.158 121.191 119.914 0.199 0.000 2.867 204 V HA -0.249 3.877 4.120 0.010 0.000 0.260 204 V C 2.268 178.450 176.094 0.146 0.000 1.099 204 V CA 1.951 64.337 62.300 0.143 0.000 1.122 204 V CB -0.045 31.826 31.823 0.079 0.000 0.708 204 V HN 0.185 nan 8.190 nan 0.000 0.490 205 K N 0.833 121.341 120.400 0.180 0.000 2.063 205 K HA -0.206 4.120 4.320 0.010 0.000 0.208 205 K C 1.393 178.088 176.600 0.159 0.000 1.048 205 K CA 1.939 58.328 56.287 0.170 0.000 0.928 205 K CB -0.245 32.385 32.500 0.216 0.000 0.713 205 K HN 0.802 nan 8.250 nan 0.000 0.442 206 D N -0.237 120.274 120.400 0.184 0.000 2.323 206 D HA -0.062 4.584 4.640 0.010 0.000 0.239 206 D C 1.201 177.556 176.300 0.091 0.000 1.129 206 D CA 0.227 54.299 54.000 0.120 0.000 0.865 206 D CB 0.203 41.059 40.800 0.093 0.000 0.913 206 D HN 0.222 nan 8.370 nan 0.000 0.517 207 L N -1.551 119.732 121.223 0.099 0.000 2.806 207 L HA 0.333 4.679 4.340 0.010 0.000 0.242 207 L C -0.576 176.337 176.870 0.073 0.000 1.068 207 L CA 0.061 54.947 54.840 0.077 0.000 0.923 207 L CB 0.725 42.833 42.059 0.081 0.000 1.364 207 L HN -0.070 nan 8.230 nan 0.000 0.511 208 L N 0.847 122.119 121.223 0.081 0.000 2.490 208 L HA 0.400 4.747 4.340 0.010 0.000 0.256 208 L C -2.058 174.859 176.870 0.079 0.000 1.089 208 L CA -0.918 53.968 54.840 0.077 0.000 0.916 208 L CB 1.366 43.469 42.059 0.074 0.000 1.188 208 L HN -0.179 nan 8.230 nan 0.000 0.476 209 P HA -0.079 nan 4.420 nan 0.000 0.227 209 P C 0.981 178.322 177.300 0.069 0.000 1.161 209 P CA 0.548 63.694 63.100 0.077 0.000 0.788 209 P CB 0.269 32.010 31.700 0.068 0.000 0.822 210 E N -0.081 120.156 120.200 0.063 0.000 2.418 210 E HA -0.042 4.314 4.350 0.010 0.000 0.197 210 E C 0.407 177.040 176.600 0.055 0.000 1.026 210 E CA 0.073 56.506 56.400 0.056 0.000 0.862 210 E CB -0.577 29.155 29.700 0.053 0.000 0.799 210 E HN 0.240 nan 8.360 nan 0.000 0.518 211 L N 2.862 124.120 121.223 0.059 0.000 2.456 211 L HA 0.110 4.456 4.340 0.010 0.000 0.272 211 L C -1.697 175.205 176.870 0.053 0.000 1.189 211 L CA -1.511 53.361 54.840 0.054 0.000 0.846 211 L CB 0.362 42.452 42.059 0.052 0.000 1.111 211 L HN 0.024 nan 8.230 nan 0.000 0.475 212 P HA 0.099 nan 4.420 nan 0.000 0.214 212 P C -0.861 176.468 177.300 0.049 0.000 1.807 212 P CA -0.011 63.119 63.100 0.050 0.000 0.921 212 P CB -0.170 31.559 31.700 0.048 0.000 1.835 213 V N -1.871 118.069 119.914 0.044 0.000 2.628 213 V HA 0.690 4.816 4.120 0.010 0.000 0.306 213 V C -0.507 175.600 176.094 0.022 0.000 1.045 213 V CA -1.030 61.286 62.300 0.028 0.000 0.905 213 V CB 2.272 34.099 31.823 0.007 0.000 0.997 213 V HN -0.047 nan 8.190 nan 0.000 0.436 214 Q N 5.466 125.269 119.800 0.005 0.000 2.339 214 Q HA 0.537 4.883 4.340 0.010 0.000 0.268 214 Q C -2.815 173.134 176.000 -0.085 0.000 1.027 214 Q CA -2.319 53.475 55.803 -0.015 0.000 0.759 214 Q CB 2.282 31.027 28.738 0.012 0.000 1.244 214 Q HN 0.682 nan 8.270 nan 0.000 0.464 215 P HA 0.017 nan 4.420 nan 0.000 0.267 215 P C -0.833 176.340 177.300 -0.211 0.000 1.209 215 P CA 0.096 62.992 63.100 -0.340 0.000 0.763 215 P CB 0.801 32.035 31.700 -0.777 0.000 0.816 216 V N 5.181 125.012 119.914 -0.139 0.000 2.531 216 V HA 0.321 4.447 4.120 0.010 0.000 0.301 216 V C 0.798 176.826 176.094 -0.111 0.000 1.034 216 V CA -0.933 61.303 62.300 -0.107 0.000 0.865 216 V CB 1.939 33.714 31.823 -0.080 0.000 0.995 216 V HN 0.494 nan 8.190 nan 0.000 0.424 217 R N 4.609 125.055 120.500 -0.089 0.000 2.399 217 R HA 0.230 4.576 4.340 0.010 0.000 0.324 217 R C -0.532 175.681 176.300 -0.144 0.000 1.030 217 R CA 0.005 56.065 56.100 -0.067 0.000 0.984 217 R CB 0.200 30.488 30.300 -0.021 0.000 0.961 217 R HN 0.502 nan 8.270 nan 0.000 0.433 218 K N 2.978 123.268 120.400 -0.183 0.000 2.281 218 K HA 0.501 4.828 4.320 0.010 0.000 0.242 218 K C -1.128 175.402 176.600 -0.117 0.000 0.971 218 K CA -0.950 55.175 56.287 -0.270 0.000 0.834 218 K CB 2.468 34.555 32.500 -0.689 0.000 1.181 218 K HN 0.292 nan 8.250 nan 0.000 0.435 219 V N 2.917 122.791 119.914 -0.067 0.000 2.686 219 V HA 0.469 4.595 4.120 0.010 0.000 0.306 219 V C -1.236 174.884 176.094 0.043 0.000 1.065 219 V CA -0.915 61.367 62.300 -0.029 0.000 0.894 219 V CB 1.443 33.321 31.823 0.093 0.000 1.004 219 V HN 0.681 nan 8.190 nan 0.000 0.424 220 F N 3.015 122.971 119.950 0.010 0.000 2.538 220 F HA 1.029 5.563 4.527 0.011 0.000 0.325 220 F C -0.051 175.577 175.800 -0.287 0.000 1.066 220 F CA -1.164 56.752 58.000 -0.140 0.000 0.946 220 F CB 1.695 40.580 39.000 -0.191 0.000 1.199 220 F HN 0.605 nan 8.300 nan 0.000 0.473 221 A N 1.523 124.291 122.820 -0.087 0.000 2.527 221 A HA 0.674 5.000 4.320 0.010 0.000 0.293 221 A C -1.944 175.443 177.584 -0.328 0.000 1.117 221 A CA -0.755 51.115 52.037 -0.277 0.000 0.723 221 A CB 1.306 20.225 19.000 -0.136 0.000 1.313 221 A HN 0.866 nan 8.150 nan 0.000 0.411 222 W N 0.384 121.373 121.300 -0.520 0.000 2.520 222 W HA 0.590 5.255 4.660 0.008 0.000 0.323 222 W C -1.564 174.753 176.519 -0.337 0.000 1.062 222 W CA 0.068 57.175 57.345 -0.397 0.000 1.215 222 W CB 1.668 30.671 29.460 -0.762 0.000 1.340 222 W HN 0.639 nan 8.180 nan 0.000 0.516 223 Y N 0.450 120.770 120.300 0.034 0.000 2.425 223 Y HA 0.098 4.653 4.550 0.009 0.000 0.344 223 Y C 0.510 176.402 175.900 -0.012 0.000 0.969 223 Y CA -1.154 56.946 58.100 0.001 0.000 1.052 223 Y CB 1.759 40.168 38.460 -0.084 0.000 1.215 223 Y HN 0.337 nan 8.280 nan 0.000 0.451 224 Q N 1.895 121.770 119.800 0.124 0.000 2.364 224 Q HA 0.409 4.755 4.340 0.010 0.000 0.263 224 Q C -0.270 175.733 176.000 0.006 0.000 1.276 224 Q CA 0.011 55.856 55.803 0.069 0.000 0.923 224 Q CB 0.051 28.826 28.738 0.062 0.000 1.477 224 Q HN 0.634 nan 8.270 nan 0.000 0.484 225 A N 3.641 126.449 122.820 -0.019 0.000 2.517 225 A HA 0.652 4.979 4.320 0.010 0.000 0.280 225 A C -0.425 177.181 177.584 0.036 0.000 1.353 225 A CA -0.069 51.912 52.037 -0.093 0.000 0.907 225 A CB 0.785 19.652 19.000 -0.221 0.000 1.495 225 A HN 0.921 nan 8.150 nan 0.000 0.506 226 D N -4.514 115.964 120.400 0.129 0.000 2.752 226 D HA 0.456 5.102 4.640 0.010 0.000 0.313 226 D C 0.925 177.292 176.300 0.112 0.000 1.225 226 D CA -0.027 54.042 54.000 0.114 0.000 0.976 226 D CB 0.331 41.191 40.800 0.099 0.000 1.443 226 D HN 0.582 nan 8.370 nan 0.000 0.515 227 G N -0.346 108.493 108.800 0.064 0.000 2.606 227 G HA2 -0.393 3.573 3.960 0.010 0.000 0.223 227 G HA3 -0.393 3.573 3.960 0.010 0.000 0.223 227 G C 1.309 176.220 174.900 0.018 0.000 1.106 227 G CA 1.508 46.634 45.100 0.043 0.000 0.745 227 G HN 0.656 nan 8.290 nan 0.000 0.597 228 R N -0.995 119.480 120.500 -0.041 0.000 2.236 228 R HA 0.071 4.417 4.340 0.010 0.000 0.208 228 R C 1.186 177.309 176.300 -0.295 0.000 1.036 228 R CA 0.772 56.778 56.100 -0.156 0.000 1.001 228 R CB -0.383 29.765 30.300 -0.253 0.000 0.896 228 R HN 0.426 nan 8.270 nan 0.000 0.464 229 Y N 2.064 122.205 120.300 -0.266 0.000 2.532 229 Y HA 0.169 4.724 4.550 0.009 0.000 0.283 229 Y C 0.800 176.501 175.900 -0.332 0.000 1.181 229 Y CA -0.287 57.376 58.100 -0.728 0.000 1.256 229 Y CB 0.436 38.424 38.460 -0.786 0.000 1.112 229 Y HN 0.146 nan 8.280 nan 0.000 0.521 230 S N -1.958 113.788 115.700 0.077 0.000 2.718 230 S HA 0.280 4.756 4.470 0.010 0.000 0.300 230 S C 1.051 175.796 174.600 0.242 0.000 1.117 230 S CA -0.648 57.651 58.200 0.165 0.000 1.002 230 S CB 1.556 64.827 63.200 0.118 0.000 1.092 230 S HN -0.027 nan 8.310 nan 0.000 0.542 231 V N 1.666 121.723 119.914 0.237 0.000 2.568 231 V HA -0.141 3.985 4.120 0.010 0.000 0.253 231 V C 2.566 178.765 176.094 0.175 0.000 1.072 231 V CA 1.637 64.075 62.300 0.229 0.000 1.084 231 V CB -0.988 30.962 31.823 0.212 0.000 0.676 231 V HN 0.812 nan 8.190 nan 0.000 0.469 232 K N 0.388 120.873 120.400 0.142 0.000 2.209 232 K HA -0.114 4.212 4.320 0.010 0.000 0.204 232 K C 1.567 178.236 176.600 0.114 0.000 1.048 232 K CA 0.993 57.345 56.287 0.108 0.000 0.940 232 K CB -0.335 32.215 32.500 0.083 0.000 0.729 232 K HN 0.543 nan 8.250 nan 0.000 0.451 233 N N 0.504 119.291 118.700 0.144 0.000 2.380 233 N HA -0.015 4.731 4.740 0.010 0.000 0.255 233 N C -0.527 175.125 175.510 0.238 0.000 1.158 233 N CA 0.039 53.179 53.050 0.151 0.000 0.878 233 N CB 0.216 38.770 38.487 0.112 0.000 1.138 233 N HN -0.152 nan 8.380 nan 0.000 0.509 234 K N -0.592 119.953 120.400 0.243 0.000 3.426 234 K HA -0.225 4.101 4.320 0.010 0.000 0.315 234 K C -0.386 176.463 176.600 0.414 0.000 1.293 234 K CA 0.455 56.924 56.287 0.304 0.000 0.955 234 K CB -2.059 30.594 32.500 0.254 0.000 1.238 234 K HN 0.353 nan 8.250 nan 0.000 0.441 235 F N 2.058 122.124 119.950 0.193 0.000 2.543 235 F HA 0.227 4.758 4.527 0.008 0.000 0.375 235 F C -1.672 174.140 175.800 0.019 0.000 1.075 235 F CA -1.826 56.186 58.000 0.020 0.000 1.225 235 F CB 0.547 39.572 39.000 0.042 0.000 1.099 235 F HN -0.093 nan 8.300 nan 0.000 0.561 236 P HA 0.353 nan 4.420 nan 0.000 0.283 236 P C -1.373 175.856 177.300 -0.117 0.000 1.278 236 P CA -0.602 62.368 63.100 -0.217 0.000 0.834 236 P CB 1.167 32.708 31.700 -0.264 0.000 1.150 237 A N 0.928 123.765 122.820 0.028 0.000 2.346 237 A HA 0.629 4.955 4.320 0.010 0.000 0.252 237 A C -0.276 177.260 177.584 -0.079 0.000 1.089 237 A CA 0.050 52.017 52.037 -0.116 0.000 0.797 237 A CB -0.613 18.288 19.000 -0.163 0.000 1.047 237 A HN 0.586 nan 8.150 nan 0.000 0.494 238 F N -1.765 118.034 119.950 -0.252 0.000 2.654 238 F HA 0.727 5.259 4.527 0.009 0.000 0.308 238 F C -0.332 175.354 175.800 -0.190 0.000 1.108 238 F CA -0.418 57.468 58.000 -0.191 0.000 0.957 238 F CB 1.355 40.255 39.000 -0.166 0.000 1.309 238 F HN 0.664 nan 8.300 nan 0.000 0.446 239 T N -0.868 113.745 114.554 0.099 0.000 2.893 239 T HA 0.907 5.263 4.350 0.010 0.000 0.293 239 T C -0.594 174.164 174.700 0.097 0.000 1.027 239 T CA -0.586 61.515 62.100 0.002 0.000 0.988 239 T CB 1.571 70.371 68.868 -0.113 0.000 1.043 239 T HN 1.555 nan 8.240 nan 0.000 0.461 240 G N 1.214 110.055 108.800 0.068 0.000 2.766 240 G HA2 0.582 4.548 3.960 0.010 0.000 0.297 240 G HA3 0.582 4.548 3.960 0.010 0.000 0.297 240 G C -1.592 173.455 174.900 0.246 0.000 1.431 240 G CA -0.873 44.376 45.100 0.249 0.000 1.042 240 G HN 0.768 nan 8.290 nan 0.000 0.542 241 E N 0.574 120.872 120.200 0.164 0.000 2.191 241 E HA 0.560 4.916 4.350 0.010 0.000 0.274 241 E C -0.535 176.235 176.600 0.283 0.000 0.948 241 E CA -0.739 55.750 56.400 0.148 0.000 0.802 241 E CB 2.334 32.020 29.700 -0.023 0.000 1.137 241 E HN 0.199 nan 8.360 nan 0.000 0.397 242 L N 3.223 124.632 121.223 0.310 0.000 2.431 242 L HA 0.269 4.615 4.340 0.010 0.000 0.260 242 L C -1.563 175.435 176.870 0.213 0.000 1.098 242 L CA -2.041 52.974 54.840 0.293 0.000 0.800 242 L CB 0.164 42.385 42.059 0.269 0.000 1.210 242 L HN 0.404 nan 8.230 nan 0.000 0.465 243 P HA -0.151 nan 4.420 nan 0.000 0.217 243 P C 0.649 178.010 177.300 0.101 0.000 1.148 243 P CA 1.399 64.583 63.100 0.140 0.000 0.828 243 P CB 0.010 31.779 31.700 0.116 0.000 0.783 244 N N -1.480 117.284 118.700 0.105 0.000 2.515 244 N HA 0.068 4.815 4.740 0.010 0.000 0.185 244 N C 0.910 176.470 175.510 0.082 0.000 1.109 244 N CA 0.863 53.965 53.050 0.087 0.000 0.903 244 N CB -1.033 37.508 38.487 0.090 0.000 0.969 244 N HN 0.092 nan 8.380 nan 0.000 0.450 245 G N 0.122 108.980 108.800 0.097 0.000 2.326 245 G HA2 -0.218 3.748 3.960 0.010 0.000 0.286 245 G HA3 -0.218 3.748 3.960 0.010 0.000 0.286 245 G C -0.295 174.633 174.900 0.046 0.000 1.096 245 G CA 0.227 45.367 45.100 0.065 0.000 1.003 245 G HN 0.359 nan 8.290 nan 0.000 0.503 246 D N -0.036 120.413 120.400 0.081 0.000 2.379 246 D HA 0.182 4.828 4.640 0.010 0.000 0.208 246 D C 1.101 177.276 176.300 -0.209 0.000 1.065 246 D CA 0.556 54.542 54.000 -0.024 0.000 0.848 246 D CB 0.118 40.935 40.800 0.028 0.000 0.949 246 D HN 0.740 nan 8.370 nan 0.000 0.509 247 Q N -0.247 119.483 119.800 -0.117 0.000 3.090 247 Q HA -0.227 4.119 4.340 0.010 0.000 0.055 247 Q C -1.383 174.389 176.000 -0.380 0.000 1.632 247 Q CA 0.632 56.312 55.803 -0.205 0.000 0.318 247 Q CB -0.669 27.912 28.738 -0.262 0.000 0.590 247 Q HN 0.319 nan 8.270 nan 0.000 0.321 248 Y N 1.893 122.064 120.300 -0.216 0.000 2.425 248 Y HA 0.542 5.098 4.550 0.010 0.000 0.344 248 Y C -0.206 175.444 175.900 -0.417 0.000 0.969 248 Y CA -0.929 56.927 58.100 -0.405 0.000 1.052 248 Y CB 1.236 39.212 38.460 -0.806 0.000 1.215 248 Y HN 0.452 nan 8.280 nan 0.000 0.451 249 Y N -0.108 120.022 120.300 -0.283 0.000 2.457 249 Y HA 1.015 5.571 4.550 0.009 0.000 0.333 249 Y C -0.089 175.353 175.900 -0.763 0.000 1.119 249 Y CA -1.620 56.193 58.100 -0.479 0.000 1.143 249 Y CB 1.731 39.963 38.460 -0.380 0.000 1.230 249 Y HN 0.695 nan 8.280 nan 0.000 0.469 250 G N 1.626 109.644 108.800 -1.304 0.000 2.704 250 G HA2 0.634 4.600 3.960 0.010 0.000 0.293 250 G HA3 0.634 4.600 3.960 0.010 0.000 0.293 250 G C -2.319 171.649 174.900 -1.553 0.000 1.421 250 G CA -1.047 42.981 45.100 -1.787 0.000 0.870 250 G HN 0.540 nan 8.290 nan 0.000 0.492 251 F N 0.157 119.701 119.950 -0.677 0.000 2.563 251 F HA 0.556 5.088 4.527 0.009 0.000 0.316 251 F C -2.093 173.613 175.800 -0.156 0.000 1.076 251 F CA -2.086 55.632 58.000 -0.469 0.000 0.921 251 F CB 2.685 41.315 39.000 -0.616 0.000 1.209 251 F HN 0.149 nan 8.300 nan 0.000 0.462 252 P HA 0.061 nan 4.420 nan 0.000 0.267 252 P C -0.872 176.511 177.300 0.138 0.000 1.200 252 P CA -0.192 63.078 63.100 0.282 0.000 0.772 252 P CB 0.420 32.305 31.700 0.309 0.000 0.855 253 A N 2.531 125.424 122.820 0.122 0.000 2.522 253 A HA 0.020 4.346 4.320 0.010 0.000 0.256 253 A C 1.200 178.850 177.584 0.109 0.000 1.086 253 A CA 0.307 52.399 52.037 0.092 0.000 0.763 253 A CB -0.424 18.610 19.000 0.057 0.000 1.024 253 A HN 0.558 nan 8.150 nan 0.000 0.502 254 E N 2.497 122.771 120.200 0.124 0.000 2.040 254 E HA -0.038 4.318 4.350 0.010 0.000 0.205 254 E C 1.480 178.132 176.600 0.086 0.000 0.936 254 E CA 1.225 57.690 56.400 0.109 0.000 0.900 254 E CB -0.104 29.670 29.700 0.124 0.000 0.889 254 E HN 0.750 nan 8.360 nan 0.000 0.503 255 N N 0.654 119.396 118.700 0.070 0.000 2.048 255 N HA -0.072 4.674 4.740 0.010 0.000 0.193 255 N C -0.068 175.472 175.510 0.049 0.000 1.061 255 N CA 1.528 54.600 53.050 0.037 0.000 0.849 255 N CB 0.012 38.497 38.487 -0.004 0.000 1.044 255 N HN 0.183 nan 8.380 nan 0.000 0.429 256 D N -0.805 119.634 120.400 0.065 0.000 3.279 256 D HA 0.378 5.024 4.640 0.010 0.000 0.336 256 D C -1.295 175.061 176.300 0.093 0.000 1.512 256 D CA 0.009 54.050 54.000 0.068 0.000 0.754 256 D CB 0.712 41.540 40.800 0.047 0.000 1.278 256 D HN 0.205 nan 8.370 nan 0.000 0.553 257 A N 0.899 123.804 122.820 0.143 0.000 2.437 257 A HA 0.499 4.825 4.320 0.010 0.000 0.293 257 A C -1.195 176.527 177.584 0.231 0.000 1.038 257 A CA -0.568 51.599 52.037 0.216 0.000 0.708 257 A CB 1.879 21.080 19.000 0.336 0.000 1.251 257 A HN 0.132 nan 8.150 nan 0.000 0.409 258 L N 2.239 123.529 121.223 0.111 0.000 2.290 258 L HA 0.390 4.736 4.340 0.010 0.000 0.284 258 L C 0.069 176.915 176.870 -0.041 0.000 1.078 258 L CA 0.054 54.911 54.840 0.027 0.000 0.815 258 L CB 1.208 43.216 42.059 -0.084 0.000 1.162 258 L HN 0.781 nan 8.230 nan 0.000 0.435 259 K N 6.266 126.535 120.400 -0.219 0.000 2.248 259 K HA 0.444 4.770 4.320 0.010 0.000 0.281 259 K C -0.931 175.481 176.600 -0.312 0.000 1.054 259 K CA -0.527 55.418 56.287 -0.570 0.000 0.903 259 K CB 0.875 32.765 32.500 -1.016 0.000 1.077 259 K HN 0.476 nan 8.250 nan 0.000 0.474 260 I N 1.557 121.955 120.570 -0.286 0.000 2.785 260 I HA 0.527 4.703 4.170 0.010 0.000 0.302 260 I C 0.292 176.172 176.117 -0.395 0.000 1.069 260 I CA -0.925 60.172 61.300 -0.339 0.000 1.045 260 I CB 1.777 39.633 38.000 -0.239 0.000 1.236 260 I HN 0.692 nan 8.210 nan 0.000 0.429 261 G N 2.907 111.221 108.800 -0.810 0.000 2.719 261 G HA2 0.376 4.342 3.960 0.010 0.000 0.298 261 G HA3 0.376 4.342 3.960 0.010 0.000 0.298 261 G C -1.357 173.208 174.900 -0.558 0.000 1.411 261 G CA -0.633 44.053 45.100 -0.690 0.000 0.991 261 G HN 0.547 nan 8.290 nan 0.000 0.509 262 K N 0.239 120.531 120.400 -0.180 0.000 2.218 262 K HA 0.224 4.551 4.320 0.010 0.000 0.276 262 K C 0.416 176.959 176.600 -0.094 0.000 1.022 262 K CA -0.436 55.670 56.287 -0.302 0.000 0.946 262 K CB 0.938 33.309 32.500 -0.215 0.000 1.000 262 K HN 0.765 nan 8.250 nan 0.000 0.468 263 H N 3.201 122.162 119.070 -0.180 0.000 2.439 263 H HA 0.018 4.580 4.556 0.010 0.000 0.299 263 H C 1.454 176.782 175.328 0.000 0.000 1.033 263 H CA 1.925 58.013 56.048 0.066 0.000 1.348 263 H CB 0.252 30.082 29.762 0.114 0.000 1.449 263 H HN 0.850 nan 8.280 nan 0.000 0.544 264 N N -0.245 118.406 118.700 -0.082 0.000 2.409 264 N HA 0.023 4.769 4.740 0.010 0.000 0.179 264 N C 1.543 176.985 175.510 -0.112 0.000 1.032 264 N CA 0.579 53.587 53.050 -0.070 0.000 0.898 264 N CB 0.171 38.658 38.487 0.000 0.000 0.971 264 N HN 0.280 nan 8.380 nan 0.000 0.441 265 G N -0.002 108.715 108.800 -0.138 0.000 3.022 265 G HA2 0.468 4.434 3.960 0.010 0.000 0.157 265 G HA3 0.468 4.434 3.960 0.010 0.000 0.157 265 G C 0.215 175.027 174.900 -0.147 0.000 1.691 265 G CA -0.049 44.985 45.100 -0.111 0.000 1.079 265 G HN 0.647 nan 8.290 nan 0.000 0.549 266 G N -1.367 107.353 108.800 -0.134 0.000 2.911 266 G HA2 0.306 4.272 3.960 0.010 0.000 0.686 266 G HA3 0.306 4.272 3.960 0.010 0.000 0.686 266 G C -0.505 174.334 174.900 -0.101 0.000 1.136 266 G CA 0.071 45.079 45.100 -0.154 0.000 0.764 266 G HN 0.953 nan 8.290 nan 0.000 0.626 267 Q N 1.362 121.111 119.800 -0.086 0.000 2.278 267 Q HA 0.570 4.916 4.340 0.010 0.000 0.257 267 Q C 0.194 176.152 176.000 -0.070 0.000 0.928 267 Q CA -0.864 54.903 55.803 -0.060 0.000 0.932 267 Q CB 2.106 30.820 28.738 -0.041 0.000 1.221 267 Q HN 0.790 nan 8.270 nan 0.000 0.434 268 V N 5.488 125.359 119.914 -0.072 0.000 2.479 268 V HA 0.165 4.291 4.120 0.010 0.000 0.281 268 V C 0.664 176.639 176.094 -0.198 0.000 1.031 268 V CA -0.012 62.211 62.300 -0.128 0.000 1.038 268 V CB -0.485 31.279 31.823 -0.099 0.000 0.981 268 V HN 0.799 nan 8.190 nan 0.000 0.478 269 I N 1.279 121.701 120.570 -0.246 0.000 2.957 269 I HA 0.659 4.835 4.170 0.010 0.000 0.310 269 I C 0.125 176.060 176.117 -0.304 0.000 1.063 269 I CA -0.717 60.468 61.300 -0.192 0.000 1.033 269 I CB 2.305 40.345 38.000 0.067 0.000 1.230 269 I HN 0.482 nan 8.210 nan 0.000 0.447 270 H N 0.553 119.777 119.070 0.256 0.000 3.400 270 H HA 0.309 4.871 4.556 0.011 0.000 0.251 270 H C 0.337 175.852 175.328 0.312 0.000 1.040 270 H CA 0.124 56.344 56.048 0.287 0.000 1.175 270 H CB 0.863 30.717 29.762 0.153 0.000 1.487 270 H HN 0.641 nan 8.280 nan 0.000 0.505 271 S N 0.072 115.910 115.700 0.229 0.000 2.513 271 S HA 0.574 5.050 4.470 0.010 0.000 0.299 271 S C 1.226 175.563 174.600 -0.438 0.000 1.087 271 S CA -0.174 57.925 58.200 -0.168 0.000 1.012 271 S CB 1.501 64.648 63.200 -0.088 0.000 1.044 271 S HN 0.330 nan 8.310 nan 0.000 0.485 272 A N 2.838 124.992 122.820 -1.110 0.000 2.076 272 A HA -0.077 4.249 4.320 0.010 0.000 0.220 272 A C 1.550 178.985 177.584 -0.249 0.000 1.160 272 A CA 2.130 53.629 52.037 -0.896 0.000 0.653 272 A CB -0.909 17.440 19.000 -1.085 0.000 0.801 272 A HN 0.909 nan 8.150 nan 0.000 0.455 273 D N -0.530 119.747 120.400 -0.205 0.000 2.269 273 D HA -0.063 4.583 4.640 0.010 0.000 0.208 273 D C 1.618 177.911 176.300 -0.013 0.000 0.963 273 D CA 0.990 54.937 54.000 -0.088 0.000 0.864 273 D CB -0.052 40.697 40.800 -0.084 0.000 0.936 273 D HN 0.626 nan 8.370 nan 0.000 0.505 274 E N -0.483 119.732 120.200 0.025 0.000 2.479 274 E HA 0.075 4.431 4.350 0.010 0.000 0.193 274 E C 0.557 177.211 176.600 0.091 0.000 1.049 274 E CA -0.188 56.250 56.400 0.065 0.000 0.870 274 E CB 0.301 30.055 29.700 0.089 0.000 0.944 274 E HN 0.022 nan 8.360 nan 0.000 0.492 275 R N 2.116 122.690 120.500 0.123 0.000 3.710 275 R HA 0.074 4.420 4.340 0.010 0.000 0.201 275 R C -0.556 175.790 176.300 0.077 0.000 1.641 275 R CA -0.231 55.944 56.100 0.125 0.000 1.390 275 R CB -0.417 30.000 30.300 0.194 0.000 1.341 275 R HN -0.066 nan 8.270 nan 0.000 0.728 276 V N 3.819 123.763 119.914 0.050 0.000 2.788 276 V HA 0.031 4.158 4.120 0.010 0.000 0.307 276 V C -1.764 174.352 176.094 0.037 0.000 1.069 276 V CA -1.185 61.133 62.300 0.030 0.000 1.173 276 V CB 0.153 31.982 31.823 0.009 0.000 0.925 276 V HN 0.545 nan 8.190 nan 0.000 0.492 277 P HA 0.007 nan 4.420 nan 0.000 0.269 277 P C 0.709 178.061 177.300 0.087 0.000 1.211 277 P CA -0.050 63.092 63.100 0.070 0.000 0.781 277 P CB 0.330 32.066 31.700 0.060 0.000 0.877 278 F N 2.698 122.643 119.950 -0.009 0.000 2.054 278 F HA -0.386 4.149 4.527 0.012 0.000 0.294 278 F C 1.944 177.738 175.800 -0.010 0.000 1.126 278 F CA 2.576 60.566 58.000 -0.017 0.000 1.226 278 F CB -0.724 38.273 39.000 -0.006 0.000 0.947 278 F HN 0.330 nan 8.300 nan 0.000 0.509 279 A N -0.630 122.000 122.820 -0.318 0.000 2.235 279 A HA -0.036 4.291 4.320 0.010 0.000 0.208 279 A C 1.918 179.354 177.584 -0.246 0.000 1.172 279 A CA 1.010 52.777 52.037 -0.450 0.000 0.786 279 A CB -0.767 18.135 19.000 -0.165 0.000 0.804 279 A HN 0.675 nan 8.150 nan 0.000 0.479 280 E N -0.512 119.595 120.200 -0.155 0.000 2.072 280 E HA -0.023 4.333 4.350 0.010 0.000 0.190 280 E C 0.668 177.211 176.600 -0.095 0.000 0.982 280 E CA 0.916 57.261 56.400 -0.091 0.000 0.803 280 E CB -0.057 29.617 29.700 -0.043 0.000 0.755 280 E HN 0.395 nan 8.360 nan 0.000 0.453 281 V N 1.641 121.489 119.914 -0.110 0.000 2.509 281 V HA 0.127 4.253 4.120 0.010 0.000 0.284 281 V C 0.179 176.191 176.094 -0.137 0.000 1.047 281 V CA -0.490 61.752 62.300 -0.097 0.000 0.952 281 V CB 1.614 33.396 31.823 -0.068 0.000 0.988 281 V HN 0.034 nan 8.190 nan 0.000 0.469 282 V N 3.687 123.537 119.914 -0.107 0.000 2.584 282 V HA 0.494 4.620 4.120 0.010 0.000 0.319 282 V C 0.700 176.738 176.094 -0.092 0.000 1.363 282 V CA 0.645 62.875 62.300 -0.116 0.000 1.518 282 V CB -0.597 31.171 31.823 -0.091 0.000 1.514 282 V HN 0.815 nan 8.190 nan 0.000 0.553 283 S N 0.551 116.195 115.700 -0.093 0.000 2.549 283 S HA 0.104 4.580 4.470 0.010 0.000 0.225 283 S C 1.294 175.867 174.600 -0.045 0.000 1.039 283 S CA 0.204 58.373 58.200 -0.052 0.000 0.942 283 S CB 0.284 63.467 63.200 -0.028 0.000 0.881 283 S HN 0.700 nan 8.310 nan 0.000 0.503 284 D N 2.272 122.590 120.400 -0.136 0.000 2.097 284 D HA -0.028 4.618 4.640 0.010 0.000 0.195 284 D C 2.118 178.386 176.300 -0.054 0.000 0.989 284 D CA 1.420 55.320 54.000 -0.168 0.000 0.827 284 D CB -0.763 39.719 40.800 -0.531 0.000 0.966 284 D HN 0.436 nan 8.370 nan 0.000 0.456 285 G N -0.023 108.669 108.800 -0.181 0.000 2.450 285 G HA2 -0.185 3.781 3.960 0.010 0.000 0.220 285 G HA3 -0.185 3.781 3.960 0.010 0.000 0.220 285 G C 1.089 176.146 174.900 0.261 0.000 1.130 285 G CA 1.293 46.432 45.100 0.066 0.000 0.760 285 G HN 0.416 nan 8.290 nan 0.000 0.557 286 S N -1.077 114.737 115.700 0.189 0.000 2.843 286 S HA 0.333 4.809 4.470 0.010 0.000 0.249 286 S C 0.968 175.750 174.600 0.304 0.000 1.047 286 S CA -0.072 58.291 58.200 0.272 0.000 1.042 286 S CB 0.877 63.977 63.200 -0.168 0.000 0.936 286 S HN 0.394 nan 8.310 nan 0.000 0.531 287 E N 1.598 121.976 120.200 0.295 0.000 2.204 287 E HA 0.016 4.372 4.350 0.010 0.000 0.194 287 E C 1.670 178.455 176.600 0.307 0.000 0.989 287 E CA 1.009 57.555 56.400 0.243 0.000 0.824 287 E CB -0.050 29.762 29.700 0.186 0.000 0.756 287 E HN 0.738 nan 8.360 nan 0.000 0.477 288 A N -0.507 122.495 122.820 0.303 0.000 2.275 288 A HA 0.089 4.416 4.320 0.010 0.000 0.212 288 A C 1.344 178.888 177.584 -0.067 0.000 1.201 288 A CA -0.292 51.800 52.037 0.093 0.000 0.843 288 A CB -0.291 18.633 19.000 -0.126 0.000 0.873 288 A HN 0.201 nan 8.150 nan 0.000 0.492 289 F N 1.448 121.365 119.950 -0.054 0.000 2.102 289 F HA -0.087 4.447 4.527 0.011 0.000 0.298 289 F C -0.110 175.625 175.800 -0.108 0.000 1.105 289 F CA 2.073 60.026 58.000 -0.078 0.000 1.239 289 F CB -0.826 38.180 39.000 0.009 0.000 0.991 289 F HN 0.226 nan 8.300 nan 0.000 0.474 290 P HA -0.256 nan 4.420 nan 0.000 0.216 290 P C 1.755 178.945 177.300 -0.184 0.000 1.150 290 P CA 1.648 64.747 63.100 -0.002 0.000 0.843 290 P CB -0.363 31.391 31.700 0.090 0.000 0.787 291 F N 0.141 119.744 119.950 -0.578 0.000 2.149 291 F HA 0.021 4.554 4.527 0.009 0.000 0.294 291 F C 2.315 177.835 175.800 -0.467 0.000 1.095 291 F CA 0.949 58.535 58.000 -0.689 0.000 1.276 291 F CB -0.661 37.604 39.000 -1.225 0.000 1.023 291 F HN -0.324 nan 8.300 nan 0.000 0.480 292 L N -0.133 120.910 121.223 -0.301 0.000 2.141 292 L HA -0.128 4.218 4.340 0.010 0.000 0.209 292 L C 2.543 179.162 176.870 -0.418 0.000 1.094 292 L CA 0.709 55.311 54.840 -0.396 0.000 0.763 292 L CB -0.498 41.198 42.059 -0.604 0.000 0.908 292 L HN 0.034 nan 8.230 nan 0.000 0.437 293 R N 0.304 120.590 120.500 -0.357 0.000 2.119 293 R HA -0.040 4.306 4.340 0.010 0.000 0.222 293 R C 1.675 177.829 176.300 -0.244 0.000 1.088 293 R CA 1.161 57.111 56.100 -0.250 0.000 0.984 293 R CB -0.376 29.857 30.300 -0.112 0.000 0.884 293 R HN 0.476 nan 8.270 nan 0.000 0.447 294 N N -0.988 117.523 118.700 -0.315 0.000 2.251 294 N HA -0.069 4.677 4.740 0.010 0.000 0.181 294 N C 1.548 176.812 175.510 -0.409 0.000 1.019 294 N CA 0.897 53.747 53.050 -0.333 0.000 0.862 294 N CB 0.339 38.620 38.487 -0.344 0.000 0.992 294 N HN -0.089 nan 8.380 nan 0.000 0.429 295 V N 0.305 119.863 119.914 -0.594 0.000 2.795 295 V HA 0.156 4.282 4.120 0.010 0.000 0.243 295 V C 0.413 176.275 176.094 -0.386 0.000 1.069 295 V CA 0.847 62.779 62.300 -0.613 0.000 1.089 295 V CB 0.119 31.270 31.823 -1.120 0.000 0.756 295 V HN 0.176 nan 8.190 nan 0.000 0.471 296 L N 1.966 122.975 121.223 -0.356 0.000 2.637 296 L HA 0.323 4.669 4.340 0.010 0.000 0.241 296 L C -1.668 175.090 176.870 -0.186 0.000 1.398 296 L CA -0.928 53.800 54.840 -0.187 0.000 0.895 296 L CB 1.533 43.473 42.059 -0.199 0.000 1.183 296 L HN 0.106 nan 8.230 nan 0.000 0.497 297 P HA -0.093 nan 4.420 nan 0.000 0.222 297 P C 0.951 178.200 177.300 -0.085 0.000 1.147 297 P CA 0.778 63.802 63.100 -0.127 0.000 0.790 297 P CB 0.341 31.984 31.700 -0.095 0.000 0.780 298 G N -0.184 108.603 108.800 -0.021 0.000 4.126 298 G HA2 0.313 4.279 3.960 0.010 0.000 0.282 298 G HA3 0.313 4.279 3.960 0.010 0.000 0.282 298 G C 0.350 175.221 174.900 -0.048 0.000 1.221 298 G CA -0.068 45.041 45.100 0.016 0.000 1.527 298 G HN 0.122 nan 8.290 nan 0.000 0.612 299 I N -0.174 120.300 120.570 -0.160 0.000 4.403 299 I HA 0.366 4.542 4.170 0.010 0.000 0.331 299 I C 1.496 177.539 176.117 -0.124 0.000 1.327 299 I CA 1.038 62.182 61.300 -0.260 0.000 1.175 299 I CB 0.278 38.041 38.000 -0.395 0.000 1.165 299 I HN 0.521 nan 8.210 nan 0.000 0.413 300 G N 0.199 108.956 108.800 -0.071 0.000 2.645 300 G HA2 -0.283 3.684 3.960 0.010 0.000 0.246 300 G HA3 -0.283 3.684 3.960 0.010 0.000 0.246 300 G C 0.221 175.188 174.900 0.112 0.000 1.322 300 G CA -0.236 44.879 45.100 0.024 0.000 0.898 300 G HN 0.375 nan 8.290 nan 0.000 0.573 301 C N -1.188 118.218 119.300 0.176 0.000 2.574 301 C HA 0.627 5.094 4.460 0.010 0.000 0.335 301 C C 1.538 176.636 174.990 0.180 0.000 1.493 301 C CA 0.217 59.397 59.018 0.270 0.000 2.217 301 C CB 1.013 28.867 27.740 0.190 0.000 2.056 301 C HN 1.039 nan 8.230 nan 0.000 0.607 302 C N 1.013 120.329 119.300 0.027 0.000 2.388 302 C HA 0.509 4.975 4.460 0.010 0.000 0.362 302 C C 1.120 176.030 174.990 -0.134 0.000 1.266 302 C CA -0.371 58.385 59.018 -0.437 0.000 2.028 302 C CB -1.390 26.152 27.740 -0.331 0.000 2.440 302 C HN 0.805 nan 8.230 nan 0.000 0.547 303 L N 4.102 125.246 121.223 -0.132 0.000 2.349 303 L HA 0.349 4.695 4.340 0.010 0.000 0.200 303 L C 0.008 177.008 176.870 0.217 0.000 1.064 303 L CA 0.181 55.076 54.840 0.092 0.000 0.821 303 L CB -0.415 41.764 42.059 0.201 0.000 1.027 303 L HN 0.864 nan 8.230 nan 0.000 0.476 304 Y N -2.187 118.054 120.300 -0.099 0.000 2.741 304 Y HA 0.702 5.257 4.550 0.009 0.000 0.339 304 Y C -0.558 175.081 175.900 -0.435 0.000 1.226 304 Y CA -0.934 57.057 58.100 -0.181 0.000 1.072 304 Y CB 0.692 39.049 38.460 -0.171 0.000 1.331 304 Y HN -0.128 nan 8.280 nan 0.000 0.453 305 G N -0.337 107.975 108.800 -0.813 0.000 3.166 305 G HA2 0.693 4.660 3.960 0.010 0.000 0.267 305 G HA3 0.693 4.660 3.960 0.010 0.000 0.267 305 G C -0.605 174.002 174.900 -0.488 0.000 1.256 305 G CA -0.493 43.736 45.100 -1.452 0.000 0.859 305 G HN 1.264 nan 8.290 nan 0.000 0.590 306 A N -1.639 120.883 122.820 -0.496 0.000 2.007 306 A HA 0.784 5.110 4.320 0.010 0.000 0.200 306 A C 1.251 178.759 177.584 -0.127 0.000 2.019 306 A CA 1.488 53.211 52.037 -0.523 0.000 1.002 306 A CB -0.682 17.311 19.000 -1.677 0.000 1.213 306 A HN 2.658 nan 8.150 nan 0.000 0.635 307 A N -1.206 121.577 122.820 -0.061 0.000 1.641 307 A HA 0.057 4.383 4.320 0.010 0.000 0.211 307 A C 0.028 177.691 177.584 0.132 0.000 1.300 307 A CA 0.616 52.685 52.037 0.054 0.000 0.653 307 A CB -2.113 16.947 19.000 0.100 0.000 1.164 307 A HN 2.179 nan 8.150 nan 0.000 0.206 308 C N 2.705 122.041 119.300 0.060 0.000 3.213 308 C HA 1.009 5.475 4.460 0.010 0.000 0.319 308 C C 0.299 175.354 174.990 0.108 0.000 1.386 308 C CA 0.582 59.690 59.018 0.149 0.000 1.494 308 C CB 1.705 29.466 27.740 0.034 0.000 1.905 308 C HN 2.058 nan 8.230 nan 0.000 0.456 309 T N 0.140 114.775 114.554 0.135 0.000 2.876 309 T HA 0.531 4.888 4.350 0.010 0.000 0.289 309 T C -1.112 173.698 174.700 0.184 0.000 1.014 309 T CA -0.329 61.812 62.100 0.068 0.000 0.986 309 T CB 0.830 69.666 68.868 -0.053 0.000 1.021 309 T HN 0.692 nan 8.240 nan 0.000 0.458 310 Y N 0.814 121.060 120.300 -0.089 0.000 2.320 310 Y HA 0.321 4.876 4.550 0.010 0.000 0.324 310 Y C 0.610 176.430 175.900 -0.133 0.000 1.190 310 Y CA -1.030 57.021 58.100 -0.083 0.000 1.215 310 Y CB 1.275 39.694 38.460 -0.069 0.000 1.221 310 Y HN 0.652 nan 8.280 nan 0.000 0.486 311 D N 3.264 123.655 120.400 -0.014 0.000 2.557 311 D HA 0.088 4.734 4.640 0.010 0.000 0.236 311 D C -1.091 175.192 176.300 -0.028 0.000 1.154 311 D CA -0.269 53.685 54.000 -0.077 0.000 0.985 311 D CB -0.372 40.360 40.800 -0.113 0.000 1.010 311 D HN 0.435 nan 8.370 nan 0.000 0.516 312 N N 0.872 119.579 118.700 0.012 0.000 2.422 312 N HA 0.108 4.854 4.740 0.010 0.000 0.264 312 N C 0.017 175.560 175.510 0.055 0.000 1.063 312 N CA -0.202 52.882 53.050 0.057 0.000 0.959 312 N CB 1.305 39.842 38.487 0.082 0.000 1.087 312 N HN 0.220 nan 8.380 nan 0.000 0.483 313 S N 2.251 118.001 115.700 0.084 0.000 2.617 313 S HA 0.390 4.866 4.470 0.010 0.000 0.269 313 S C -1.448 173.204 174.600 0.088 0.000 1.292 313 S CA -1.004 57.248 58.200 0.087 0.000 1.010 313 S CB 1.525 64.795 63.200 0.116 0.000 0.944 313 S HN 0.352 nan 8.310 nan 0.000 0.536 314 P HA -0.074 nan 4.420 nan 0.000 0.222 314 P C 0.414 177.758 177.300 0.073 0.000 1.147 314 P CA 1.262 64.402 63.100 0.067 0.000 0.790 314 P CB -0.163 31.570 31.700 0.055 0.000 0.780 315 D N -1.249 119.202 120.400 0.085 0.000 2.433 315 D HA 0.002 4.648 4.640 0.010 0.000 0.211 315 D C 0.497 176.871 176.300 0.125 0.000 1.114 315 D CA -0.266 53.787 54.000 0.087 0.000 0.837 315 D CB -0.402 40.438 40.800 0.067 0.000 0.984 315 D HN 0.081 nan 8.370 nan 0.000 0.505 316 E N -0.429 119.863 120.200 0.154 0.000 3.673 316 E HA -0.162 4.194 4.350 0.010 0.000 0.309 316 E C -0.692 176.091 176.600 0.305 0.000 0.819 316 E CA 1.102 57.635 56.400 0.221 0.000 1.111 316 E CB -0.844 28.990 29.700 0.224 0.000 1.561 316 E HN 0.373 nan 8.360 nan 0.000 0.450 317 D N -0.910 119.645 120.400 0.260 0.000 2.437 317 D HA 0.377 5.023 4.640 0.010 0.000 0.259 317 D C 0.397 176.935 176.300 0.396 0.000 1.118 317 D CA -0.340 53.847 54.000 0.311 0.000 1.017 317 D CB 0.448 41.378 40.800 0.216 0.000 1.120 317 D HN -0.053 nan 8.370 nan 0.000 0.541 318 F N -0.012 120.137 119.950 0.331 0.000 2.410 318 F HA 0.326 4.859 4.527 0.010 0.000 0.334 318 F C 0.835 176.719 175.800 0.140 0.000 1.134 318 F CA -0.657 57.376 58.000 0.055 0.000 1.227 318 F CB 0.655 39.445 39.000 -0.349 0.000 1.194 318 F HN -0.072 nan 8.300 nan 0.000 0.571 319 I N 3.924 124.618 120.570 0.206 0.000 2.442 319 I HA 0.255 4.431 4.170 0.010 0.000 0.279 319 I C -0.807 175.329 176.117 0.032 0.000 1.081 319 I CA -0.030 61.348 61.300 0.131 0.000 1.197 319 I CB 0.448 38.495 38.000 0.078 0.000 1.394 319 I HN 0.365 nan 8.210 nan 0.000 0.488 320 I N 4.675 125.275 120.570 0.051 0.000 2.388 320 I HA 0.417 4.593 4.170 0.010 0.000 0.281 320 I C -0.588 175.534 176.117 0.009 0.000 1.046 320 I CA -0.038 61.237 61.300 -0.043 0.000 1.187 320 I CB 0.568 38.485 38.000 -0.139 0.000 1.351 320 I HN 0.398 nan 8.210 nan 0.000 0.472 321 D N 2.848 123.228 120.400 -0.032 0.000 2.602 321 D HA 0.257 4.903 4.640 0.010 0.000 0.236 321 D C -0.610 175.640 176.300 -0.083 0.000 1.209 321 D CA -0.315 53.670 54.000 -0.025 0.000 0.831 321 D CB 2.641 43.452 40.800 0.018 0.000 1.478 321 D HN 0.249 nan 8.370 nan 0.000 0.438 322 T N 0.900 115.415 114.554 -0.066 0.000 2.868 322 T HA 0.370 4.726 4.350 0.010 0.000 0.292 322 T C 0.280 174.986 174.700 0.010 0.000 1.028 322 T CA -0.352 61.715 62.100 -0.054 0.000 1.059 322 T CB 0.267 69.166 68.868 0.051 0.000 0.991 322 T HN 0.230 nan 8.240 nan 0.000 0.531 323 L N 6.297 127.549 121.223 0.049 0.000 2.456 323 L HA 0.268 4.614 4.340 0.010 0.000 0.272 323 L C -1.285 175.612 176.870 0.045 0.000 1.189 323 L CA -1.066 53.822 54.840 0.079 0.000 0.846 323 L CB 0.642 42.794 42.059 0.154 0.000 1.111 323 L HN 0.586 nan 8.230 nan 0.000 0.475 324 P HA -0.188 nan 4.420 nan 0.000 0.214 324 P C 0.760 177.983 177.300 -0.127 0.000 1.164 324 P CA 1.879 64.959 63.100 -0.034 0.000 0.942 324 P CB 0.099 31.786 31.700 -0.021 0.000 0.791 325 G N -2.632 105.978 108.800 -0.317 0.000 3.605 325 G HA2 0.058 4.024 3.960 0.010 0.000 0.277 325 G HA3 0.058 4.024 3.960 0.010 0.000 0.277 325 G C -0.244 174.122 174.900 -0.889 0.000 1.093 325 G CA 0.021 44.780 45.100 -0.568 0.000 0.821 325 G HN 0.376 nan 8.290 nan 0.000 0.532 326 H N 0.472 119.476 119.070 -0.110 0.000 3.021 326 H HA 0.138 4.700 4.556 0.010 0.000 0.293 326 H C -0.589 174.760 175.328 0.034 0.000 1.244 326 H CA -0.710 55.278 56.048 -0.102 0.000 1.596 326 H CB 1.430 30.972 29.762 -0.366 0.000 1.720 326 H HN 0.019 nan 8.280 nan 0.000 0.537 327 D N 0.847 121.333 120.400 0.143 0.000 2.351 327 D HA -0.156 4.490 4.640 0.010 0.000 0.216 327 D C 1.876 178.365 176.300 0.316 0.000 0.968 327 D CA 0.634 54.761 54.000 0.212 0.000 0.899 327 D CB 0.268 41.150 40.800 0.137 0.000 0.907 327 D HN 0.427 nan 8.370 nan 0.000 0.514 328 N N 0.361 119.222 118.700 0.270 0.000 2.060 328 N HA -0.127 4.620 4.740 0.010 0.000 0.195 328 N C 0.102 175.839 175.510 0.379 0.000 1.028 328 N CA 1.473 54.696 53.050 0.288 0.000 0.861 328 N CB -0.006 38.677 38.487 0.327 0.000 1.029 328 N HN 0.315 nan 8.380 nan 0.000 0.428 329 T N -1.171 113.604 114.554 0.368 0.000 2.841 329 T HA 0.462 4.818 4.350 0.010 0.000 0.283 329 T C -0.375 174.359 174.700 0.058 0.000 1.000 329 T CA -1.023 61.236 62.100 0.265 0.000 0.977 329 T CB 1.782 70.786 68.868 0.226 0.000 0.979 329 T HN 0.054 nan 8.240 nan 0.000 0.446 330 L N 5.430 126.508 121.223 -0.241 0.000 2.322 330 L HA 0.696 5.043 4.340 0.010 0.000 0.279 330 L C -1.119 175.598 176.870 -0.254 0.000 1.036 330 L CA -1.042 53.473 54.840 -0.543 0.000 0.807 330 L CB 1.374 42.629 42.059 -1.340 0.000 1.226 330 L HN 0.865 nan 8.230 nan 0.000 0.433 331 L N 4.405 125.517 121.223 -0.186 0.000 2.401 331 L HA 0.642 4.988 4.340 0.010 0.000 0.266 331 L C -1.354 175.444 176.870 -0.119 0.000 0.991 331 L CA -0.791 53.981 54.840 -0.113 0.000 0.818 331 L CB 1.673 43.705 42.059 -0.044 0.000 1.321 331 L HN 0.596 nan 8.230 nan 0.000 0.413 332 I N 2.957 123.454 120.570 -0.120 0.000 2.439 332 I HA 0.504 4.680 4.170 0.010 0.000 0.283 332 I C 0.466 176.498 176.117 -0.141 0.000 1.023 332 I CA 0.061 61.268 61.300 -0.156 0.000 1.100 332 I CB 2.043 39.922 38.000 -0.201 0.000 1.238 332 I HN 0.879 nan 8.210 nan 0.000 0.445 333 T N 2.317 116.793 114.554 -0.130 0.000 3.207 333 T HA 0.107 4.463 4.350 0.010 0.000 0.277 333 T C 1.537 176.179 174.700 -0.097 0.000 0.865 333 T CA 0.616 62.654 62.100 -0.104 0.000 0.857 333 T CB 0.184 69.024 68.868 -0.046 0.000 1.240 333 T HN 0.722 nan 8.240 nan 0.000 0.618 334 G N 2.026 110.789 108.800 -0.062 0.000 2.776 334 G HA2 0.163 4.130 3.960 0.010 0.000 0.209 334 G HA3 0.163 4.130 3.960 0.010 0.000 0.209 334 G C 0.463 175.390 174.900 0.045 0.000 1.145 334 G CA 0.197 45.323 45.100 0.043 0.000 0.791 334 G HN 0.538 nan 8.290 nan 0.000 0.530 335 L N 0.964 122.036 121.223 -0.251 0.000 2.704 335 L HA 0.339 4.685 4.340 0.010 0.000 0.279 335 L C 0.146 176.863 176.870 -0.255 0.000 1.147 335 L CA -0.186 54.351 54.840 -0.505 0.000 0.994 335 L CB -0.022 41.487 42.059 -0.917 0.000 1.332 335 L HN -0.212 nan 8.230 nan 0.000 0.471 336 S N 2.928 118.549 115.700 -0.132 0.000 3.489 336 S HA 0.511 4.987 4.470 0.010 0.000 0.227 336 S C 1.454 175.875 174.600 -0.298 0.000 1.360 336 S CA 0.000 58.134 58.200 -0.111 0.000 0.934 336 S CB 0.333 63.604 63.200 0.117 0.000 1.410 336 S HN 1.133 nan 8.310 nan 0.000 0.483 337 G N 2.455 110.836 108.800 -0.699 0.000 2.234 337 G HA2 -0.280 3.687 3.960 0.010 0.000 0.260 337 G HA3 -0.280 3.687 3.960 0.010 0.000 0.260 337 G C 0.339 175.043 174.900 -0.326 0.000 0.987 337 G CA 0.410 44.788 45.100 -1.203 0.000 0.625 337 G HN 0.841 nan 8.290 nan 0.000 0.532 338 H N -0.735 118.287 119.070 -0.079 0.000 2.505 338 H HA 0.574 5.136 4.556 0.010 0.000 0.260 338 H C 1.311 176.853 175.328 0.358 0.000 1.168 338 H CA 0.326 56.444 56.048 0.118 0.000 0.945 338 H CB 0.054 29.896 29.762 0.135 0.000 1.800 338 H HN 0.387 nan 8.280 nan 0.000 0.586 339 G N 0.108 108.932 108.800 0.039 0.000 2.833 339 G HA2 -0.077 3.889 3.960 0.010 0.000 0.210 339 G HA3 -0.077 3.889 3.960 0.010 0.000 0.210 339 G C 0.965 175.941 174.900 0.128 0.000 1.139 339 G CA -0.230 44.830 45.100 -0.066 0.000 0.771 339 G HN 0.335 nan 8.290 nan 0.000 0.535 340 F N 2.841 122.839 119.950 0.079 0.000 2.186 340 F HA -0.017 4.516 4.527 0.009 0.000 0.299 340 F C 2.779 178.722 175.800 0.239 0.000 1.090 340 F CA 1.790 59.875 58.000 0.143 0.000 1.307 340 F CB 0.179 39.233 39.000 0.088 0.000 1.019 340 F HN 0.177 nan 8.300 nan 0.000 0.489 341 K N -0.824 119.729 120.400 0.254 0.000 2.211 341 K HA -0.210 4.116 4.320 0.010 0.000 0.204 341 K C 1.573 178.193 176.600 0.032 0.000 1.047 341 K CA 1.941 58.261 56.287 0.054 0.000 0.935 341 K CB -1.041 31.373 32.500 -0.142 0.000 0.728 341 K HN 0.316 nan 8.250 nan 0.000 0.452 342 F N 1.307 121.308 119.950 0.086 0.000 2.789 342 F HA 0.259 4.793 4.527 0.012 0.000 0.300 342 F C 2.501 178.229 175.800 -0.120 0.000 1.132 342 F CA 0.158 58.145 58.000 -0.022 0.000 1.404 342 F CB -0.038 38.930 39.000 -0.053 0.000 1.114 342 F HN 0.073 nan 8.300 nan 0.000 0.584 343 A N 0.558 123.390 122.820 0.020 0.000 1.903 343 A HA -0.297 4.029 4.320 0.010 0.000 0.219 343 A C 2.449 179.887 177.584 -0.243 0.000 1.191 343 A CA 2.570 54.521 52.037 -0.143 0.000 0.638 343 A CB -1.245 17.609 19.000 -0.244 0.000 0.823 343 A HN 0.417 nan 8.150 nan 0.000 0.451 344 S N -0.884 114.630 115.700 -0.310 0.000 2.368 344 S HA -0.117 4.359 4.470 0.010 0.000 0.225 344 S C 1.821 176.195 174.600 -0.376 0.000 1.030 344 S CA 1.397 59.338 58.200 -0.432 0.000 0.999 344 S CB -0.949 61.657 63.200 -0.990 0.000 0.844 344 S HN 0.519 nan 8.310 nan 0.000 0.459 345 V N 1.348 121.089 119.914 -0.289 0.000 2.667 345 V HA 0.106 4.232 4.120 0.010 0.000 0.252 345 V C 2.250 178.214 176.094 -0.217 0.000 1.065 345 V CA 1.160 63.318 62.300 -0.237 0.000 1.083 345 V CB -0.551 31.160 31.823 -0.185 0.000 0.692 345 V HN 0.552 nan 8.190 nan 0.000 0.468 346 L N 0.038 121.140 121.223 -0.201 0.000 2.093 346 L HA -0.019 4.327 4.340 0.010 0.000 0.208 346 L C 2.583 179.324 176.870 -0.216 0.000 1.085 346 L CA 1.602 56.320 54.840 -0.203 0.000 0.755 346 L CB -1.049 40.881 42.059 -0.214 0.000 0.904 346 L HN 0.469 nan 8.230 nan 0.000 0.435 347 G N -0.775 107.861 108.800 -0.274 0.000 2.421 347 G HA2 -0.280 3.686 3.960 0.010 0.000 0.216 347 G HA3 -0.280 3.686 3.960 0.010 0.000 0.216 347 G C 1.463 176.211 174.900 -0.253 0.000 1.171 347 G CA 0.571 45.521 45.100 -0.251 0.000 0.775 347 G HN 0.378 nan 8.290 nan 0.000 0.543 348 E N 0.240 120.162 120.200 -0.464 0.000 2.204 348 E HA -0.122 4.235 4.350 0.010 0.000 0.195 348 E C 2.440 178.933 176.600 -0.177 0.000 0.990 348 E CA 1.135 57.244 56.400 -0.485 0.000 0.821 348 E CB -0.120 29.208 29.700 -0.620 0.000 0.750 348 E HN 0.626 nan 8.360 nan 0.000 0.477 349 I N -2.163 118.345 120.570 -0.102 0.000 2.876 349 I HA 0.107 4.283 4.170 0.010 0.000 0.264 349 I C 2.068 178.197 176.117 0.021 0.000 1.204 349 I CA 1.009 62.311 61.300 0.003 0.000 1.485 349 I CB -0.056 37.971 38.000 0.046 0.000 1.103 349 I HN -0.064 nan 8.210 nan 0.000 0.446 350 A N 1.316 124.118 122.820 -0.030 0.000 1.929 350 A HA 0.245 4.571 4.320 0.010 0.000 0.216 350 A C 2.529 180.166 177.584 0.088 0.000 1.176 350 A CA 1.383 53.430 52.037 0.016 0.000 0.628 350 A CB -1.066 17.905 19.000 -0.048 0.000 0.816 350 A HN 0.533 nan 8.150 nan 0.000 0.444 351 A N 0.145 122.981 122.820 0.027 0.000 1.930 351 A HA -0.122 4.204 4.320 0.010 0.000 0.217 351 A C 1.709 179.316 177.584 0.039 0.000 1.175 351 A CA 1.856 53.912 52.037 0.032 0.000 0.627 351 A CB -0.514 18.498 19.000 0.020 0.000 0.815 351 A HN 0.435 nan 8.150 nan 0.000 0.443 352 D N -0.910 119.514 120.400 0.039 0.000 2.084 352 D HA -0.130 4.516 4.640 0.010 0.000 0.194 352 D C 1.576 177.921 176.300 0.075 0.000 0.990 352 D CA 1.245 55.269 54.000 0.041 0.000 0.826 352 D CB -0.530 40.291 40.800 0.036 0.000 0.971 352 D HN 0.435 nan 8.370 nan 0.000 0.453 353 F N 1.593 121.535 119.950 -0.013 0.000 2.120 353 F HA -0.266 4.267 4.527 0.010 0.000 0.300 353 F C 2.131 177.932 175.800 0.001 0.000 1.095 353 F CA 1.758 59.757 58.000 -0.002 0.000 1.249 353 F CB -0.292 38.708 39.000 0.000 0.000 0.995 353 F HN -0.046 nan 8.300 nan 0.000 0.480 354 A N 0.373 123.234 122.820 0.069 0.000 1.858 354 A HA -0.245 4.081 4.320 0.010 0.000 0.216 354 A C 1.887 179.417 177.584 -0.090 0.000 1.190 354 A CA 1.666 53.696 52.037 -0.012 0.000 0.617 354 A CB -1.095 17.942 19.000 0.062 0.000 0.827 354 A HN 0.674 nan 8.150 nan 0.000 0.443 355 Q N -1.419 118.347 119.800 -0.057 0.000 2.239 355 Q HA 0.252 4.598 4.340 0.010 0.000 0.219 355 Q C -0.297 175.653 176.000 -0.084 0.000 0.901 355 Q CA 0.553 56.319 55.803 -0.061 0.000 0.949 355 Q CB -0.193 28.525 28.738 -0.034 0.000 1.038 355 Q HN 0.437 nan 8.270 nan 0.000 0.458 356 D N 0.070 120.383 120.400 -0.145 0.000 3.079 356 D HA -0.162 4.485 4.640 0.010 0.000 0.214 356 D C -0.646 175.601 176.300 -0.089 0.000 1.145 356 D CA 0.990 54.895 54.000 -0.158 0.000 0.958 356 D CB -0.379 40.346 40.800 -0.125 0.000 1.117 356 D HN 0.457 nan 8.370 nan 0.000 0.416 357 K N 0.036 120.402 120.400 -0.055 0.000 2.149 357 K HA 0.256 4.583 4.320 0.010 0.000 0.245 357 K C 0.367 176.966 176.600 -0.002 0.000 1.024 357 K CA -0.216 56.055 56.287 -0.026 0.000 0.899 357 K CB 0.630 33.118 32.500 -0.020 0.000 1.038 357 K HN -0.075 nan 8.250 nan 0.000 0.496 358 K N 0.702 121.099 120.400 -0.005 0.000 2.213 358 K HA 0.146 4.472 4.320 0.010 0.000 0.270 358 K C -1.040 175.557 176.600 -0.004 0.000 1.002 358 K CA -0.392 55.899 56.287 0.005 0.000 0.868 358 K CB 1.095 33.589 32.500 -0.010 0.000 1.093 358 K HN 0.500 nan 8.250 nan 0.000 0.454 359 S N 2.866 118.586 115.700 0.032 0.000 2.510 359 S HA -0.026 4.450 4.470 0.010 0.000 0.279 359 S C 0.632 175.192 174.600 -0.066 0.000 1.284 359 S CA -0.767 57.450 58.200 0.028 0.000 1.059 359 S CB 1.218 64.501 63.200 0.138 0.000 0.901 359 S HN 0.668 nan 8.310 nan 0.000 0.491 360 D N 1.680 121.907 120.400 -0.289 0.000 2.097 360 D HA -0.036 4.610 4.640 0.010 0.000 0.197 360 D C 0.174 176.270 176.300 -0.339 0.000 0.984 360 D CA 0.657 54.409 54.000 -0.413 0.000 0.826 360 D CB -0.042 40.366 40.800 -0.652 0.000 0.973 360 D HN 0.582 nan 8.370 nan 0.000 0.460 361 F N 1.047 121.020 119.950 0.038 0.000 2.450 361 F HA 0.191 4.723 4.527 0.010 0.000 0.339 361 F C 0.815 176.652 175.800 0.061 0.000 1.146 361 F CA -1.219 56.815 58.000 0.056 0.000 1.267 361 F CB 0.079 39.115 39.000 0.061 0.000 1.178 361 F HN -0.168 nan 8.300 nan 0.000 0.585 362 D N 1.061 121.609 120.400 0.247 0.000 2.264 362 D HA 0.351 4.997 4.640 0.010 0.000 0.250 362 D C -0.351 176.057 176.300 0.181 0.000 1.113 362 D CA -0.422 53.673 54.000 0.160 0.000 0.871 362 D CB 1.143 41.997 40.800 0.090 0.000 1.167 362 D HN 0.359 nan 8.370 nan 0.000 0.447 363 L N 3.146 124.473 121.223 0.173 0.000 2.965 363 L HA 0.208 4.554 4.340 0.010 0.000 0.254 363 L C 1.714 178.655 176.870 0.117 0.000 1.220 363 L CA 0.119 55.118 54.840 0.265 0.000 1.023 363 L CB -0.308 41.908 42.059 0.262 0.000 1.355 363 L HN 0.633 nan 8.230 nan 0.000 0.545 364 T N 0.417 114.968 114.554 -0.005 0.000 2.684 364 T HA -0.082 4.274 4.350 0.010 0.000 0.267 364 T C -0.575 174.014 174.700 -0.185 0.000 1.036 364 T CA 1.369 63.431 62.100 -0.064 0.000 1.148 364 T CB -0.922 67.911 68.868 -0.059 0.000 0.863 364 T HN 0.252 nan 8.240 nan 0.000 0.436 365 P HA -0.002 nan 4.420 nan 0.000 0.231 365 P C 0.083 176.964 177.300 -0.698 0.000 1.158 365 P CA 0.851 63.574 63.100 -0.628 0.000 0.763 365 P CB -0.392 30.749 31.700 -0.931 0.000 0.805 366 F N -0.278 119.629 119.950 -0.072 0.000 2.772 366 F HA 0.322 4.855 4.527 0.011 0.000 0.302 366 F C 1.170 176.959 175.800 -0.017 0.000 1.136 366 F CA -0.910 57.066 58.000 -0.041 0.000 1.322 366 F CB -0.300 38.680 39.000 -0.034 0.000 0.967 366 F HN -0.330 nan 8.300 nan 0.000 0.513 367 R N 0.411 120.952 120.500 0.068 0.000 2.694 367 R HA 0.157 4.504 4.340 0.010 0.000 0.268 367 R C 1.135 177.467 176.300 0.053 0.000 1.061 367 R CA -0.437 55.693 56.100 0.050 0.000 1.133 367 R CB 0.629 30.936 30.300 0.012 0.000 1.020 367 R HN 0.138 nan 8.270 nan 0.000 0.475 368 L N 1.871 123.121 121.223 0.044 0.000 2.492 368 L HA -0.029 4.317 4.340 0.010 0.000 0.223 368 L C 2.033 178.920 176.870 0.028 0.000 1.132 368 L CA 1.351 56.215 54.840 0.040 0.000 0.850 368 L CB -0.445 41.634 42.059 0.034 0.000 0.966 368 L HN 0.737 nan 8.230 nan 0.000 0.454 369 S N -0.197 115.516 115.700 0.020 0.000 2.399 369 S HA -0.123 4.353 4.470 0.010 0.000 0.231 369 S C 1.328 175.935 174.600 0.010 0.000 1.022 369 S CA 0.360 58.567 58.200 0.012 0.000 0.983 369 S CB -0.137 63.066 63.200 0.006 0.000 0.803 369 S HN 0.627 nan 8.310 nan 0.000 0.480 370 R N 0.000 120.506 120.500 0.010 0.000 2.786 370 R HA 0.000 4.346 4.340 0.010 0.000 0.208 370 R CA 0.000 56.105 56.100 0.008 0.000 0.921 370 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 370 R HN 0.000 nan 8.270 nan 0.000 0.535