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 3bqr_1_A DATA FIRST_RESID 7 DATA SEQUENCE SMVEDHYEMG EELGSGQFAI VRKCRQKGTG KEYAAKFIKK RRLSSSRRGV DATA SEQUENCE SREEIEREVN ILREIRHPNI ITLHDIFENK TDVVLILELV SGGELFDFLA DATA SEQUENCE EKESLTEDEA TQFLKQILDG VHYLHSKRIA HFDLKPENIM LLDKNVPNPR DATA SEQUENCE IKLIDFGIAH KIEAGNXXXN IFGTPEFVAP EIVNYEPLGL EADMWSIGVI DATA SEQUENCE TYILLSGASP FLGETKQETL TNISAVNYDF DEEYFSNTSE LAKDFIRRLL DATA SEQUENCE VKDPKRRMTI AQSLEHSWIK AIRRRNVR 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.669 174.600 0.114 0.000 1.055 7 S CA 0.000 58.251 58.200 0.085 0.000 1.107 7 S CB 0.000 63.209 63.200 0.015 0.000 0.593 8 M N 3.184 122.799 119.600 0.026 0.000 2.246 8 M HA 0.225 4.704 4.480 -0.002 0.000 0.350 8 M C 1.139 177.492 176.300 0.089 0.000 1.406 8 M CA -0.042 55.269 55.300 0.017 0.000 1.089 8 M CB 1.257 33.828 32.600 -0.048 0.000 1.782 8 M HN 0.272 nan 8.290 nan 0.000 0.457 9 V N 3.739 123.711 119.914 0.095 0.000 2.324 9 V HA -0.280 3.839 4.120 -0.002 0.000 0.250 9 V C 2.009 178.070 176.094 -0.056 0.000 1.060 9 V CA 2.439 64.822 62.300 0.138 0.000 1.042 9 V CB -0.876 31.021 31.823 0.124 0.000 0.650 9 V HN 0.986 nan 8.190 nan 0.000 0.450 10 E N 0.122 120.011 120.200 -0.518 0.000 2.130 10 E HA -0.282 4.067 4.350 -0.002 0.000 0.196 10 E C 1.612 177.974 176.600 -0.396 0.000 0.998 10 E CA 1.622 57.365 56.400 -1.095 0.000 0.806 10 E CB -0.106 29.023 29.700 -0.952 0.000 0.738 10 E HN 0.623 nan 8.360 nan 0.000 0.459 11 D N -0.778 119.483 120.400 -0.232 0.000 2.371 11 D HA -0.079 4.560 4.640 -0.002 0.000 0.221 11 D C 0.860 177.001 176.300 -0.265 0.000 0.986 11 D CA 0.695 54.570 54.000 -0.208 0.000 0.899 11 D CB -0.143 40.519 40.800 -0.231 0.000 0.902 11 D HN 0.423 nan 8.370 nan 0.000 0.530 12 H N -1.522 117.428 119.070 -0.199 0.000 2.539 12 H HA 0.099 4.654 4.556 -0.002 0.000 0.267 12 H C -0.353 174.652 175.328 -0.539 0.000 0.982 12 H CA 0.386 56.224 56.048 -0.349 0.000 1.146 12 H CB 0.110 29.607 29.762 -0.441 0.000 1.382 12 H HN 0.088 nan 8.280 nan 0.000 0.577 13 Y N 0.309 120.645 120.300 0.060 0.000 2.350 13 Y HA 0.194 4.743 4.550 -0.002 0.000 0.338 13 Y C -0.051 175.905 175.900 0.093 0.000 0.961 13 Y CA -1.188 56.978 58.100 0.110 0.000 1.100 13 Y CB 1.366 39.926 38.460 0.166 0.000 1.179 13 Y HN 0.039 nan 8.280 nan 0.000 0.454 14 E N 4.558 124.896 120.200 0.230 0.000 2.089 14 E HA 0.259 4.608 4.350 -0.002 0.000 0.284 14 E C -0.699 176.028 176.600 0.213 0.000 1.023 14 E CA -0.714 55.789 56.400 0.171 0.000 0.819 14 E CB 0.550 30.317 29.700 0.111 0.000 1.076 14 E HN 0.520 nan 8.360 nan 0.000 0.396 15 M N 3.089 122.819 119.600 0.217 0.000 2.238 15 M HA 0.246 4.725 4.480 -0.002 0.000 0.347 15 M C 0.620 177.010 176.300 0.149 0.000 1.173 15 M CA 0.145 55.581 55.300 0.226 0.000 1.147 15 M CB 0.841 33.597 32.600 0.260 0.000 1.547 15 M HN 0.683 nan 8.290 nan 0.000 0.455 16 G N 2.263 111.146 108.800 0.139 0.000 3.175 16 G HA2 0.471 4.430 3.960 -0.002 0.000 0.153 16 G HA3 0.471 4.430 3.960 -0.002 0.000 0.153 16 G C -0.361 174.581 174.900 0.070 0.000 1.216 16 G CA -0.406 44.751 45.100 0.093 0.000 0.943 16 G HN 0.673 nan 8.290 nan 0.000 0.611 17 E N 0.798 121.033 120.200 0.057 0.000 2.374 17 E HA 0.120 4.469 4.350 -0.002 0.000 0.260 17 E C -0.343 176.280 176.600 0.038 0.000 1.101 17 E CA -0.355 56.068 56.400 0.038 0.000 0.907 17 E CB 1.213 30.933 29.700 0.034 0.000 1.014 17 E HN 0.468 nan 8.360 nan 0.000 0.427 18 E N 1.518 121.728 120.200 0.017 0.000 2.415 18 E HA -0.014 4.335 4.350 -0.002 0.000 0.263 18 E C 0.313 176.932 176.600 0.032 0.000 0.995 18 E CA -0.076 56.334 56.400 0.016 0.000 0.915 18 E CB 0.519 30.216 29.700 -0.004 0.000 0.951 18 E HN 0.574 nan 8.360 nan 0.000 0.449 19 L N 3.265 124.515 121.223 0.045 0.000 2.316 19 L HA 0.358 4.697 4.340 -0.002 0.000 0.207 19 L C 1.074 177.968 176.870 0.040 0.000 1.070 19 L CA 0.586 55.455 54.840 0.048 0.000 0.820 19 L CB 0.377 42.473 42.059 0.063 0.000 0.992 19 L HN 0.699 nan 8.230 nan 0.000 0.466 20 G N -1.577 107.245 108.800 0.036 0.000 2.441 20 G HA2 0.483 4.442 3.960 -0.002 0.000 0.294 20 G HA3 0.483 4.442 3.960 -0.002 0.000 0.294 20 G C -1.650 173.263 174.900 0.021 0.000 1.393 20 G CA -0.315 44.800 45.100 0.025 0.000 0.796 20 G HN -0.178 nan 8.290 nan 0.000 0.494 21 S N -1.711 113.993 115.700 0.008 0.000 2.541 21 S HA 0.884 5.352 4.470 -0.002 0.000 0.271 21 S C 0.189 174.783 174.600 -0.010 0.000 1.133 21 S CA 0.006 58.207 58.200 0.002 0.000 0.876 21 S CB 1.874 65.065 63.200 -0.014 0.000 1.105 21 S HN 1.519 nan 8.310 nan 0.000 0.470 22 G N 0.055 108.849 108.800 -0.009 0.000 3.176 22 G HA2 0.458 4.417 3.960 -0.002 0.000 0.272 22 G HA3 0.458 4.417 3.960 -0.002 0.000 0.272 22 G C 0.290 175.133 174.900 -0.094 0.000 1.349 22 G CA -0.369 44.710 45.100 -0.035 0.000 0.953 22 G HN 0.618 nan 8.290 nan 0.000 0.559 23 Q N -1.507 118.178 119.800 -0.192 0.000 2.096 23 Q HA -0.060 4.279 4.340 -0.002 0.000 0.204 23 Q C 1.314 176.998 176.000 -0.526 0.000 0.982 23 Q CA 1.939 57.457 55.803 -0.475 0.000 0.850 23 Q CB -0.145 28.107 28.738 -0.810 0.000 0.901 23 Q HN 0.432 nan 8.270 nan 0.000 0.422 24 F N -1.424 118.532 119.950 0.010 0.000 2.706 24 F HA 0.480 5.006 4.527 -0.002 0.000 0.313 24 F C 0.071 175.886 175.800 0.026 0.000 1.096 24 F CA 0.040 58.048 58.000 0.015 0.000 1.219 24 F CB 1.192 40.199 39.000 0.011 0.000 1.051 24 F HN -0.014 nan 8.300 nan 0.000 0.568 25 A N 0.505 123.422 122.820 0.161 0.000 2.574 25 A HA 0.703 5.022 4.320 -0.002 0.000 0.297 25 A C -1.642 175.999 177.584 0.095 0.000 1.062 25 A CA -0.509 51.612 52.037 0.140 0.000 0.686 25 A CB 1.381 20.464 19.000 0.138 0.000 1.285 25 A HN 0.127 nan 8.150 nan 0.000 0.403 26 I N 1.927 122.567 120.570 0.115 0.000 2.509 26 I HA 0.691 4.860 4.170 -0.002 0.000 0.293 26 I C -1.387 174.821 176.117 0.151 0.000 1.020 26 I CA -0.888 60.456 61.300 0.074 0.000 1.088 26 I CB 1.819 39.804 38.000 -0.025 0.000 1.267 26 I HN 0.397 nan 8.210 nan 0.000 0.430 27 V N 7.747 127.731 119.914 0.116 0.000 2.398 27 V HA 0.576 4.695 4.120 -0.002 0.000 0.286 27 V C -0.022 176.152 176.094 0.133 0.000 1.026 27 V CA -0.557 61.834 62.300 0.151 0.000 0.868 27 V CB 1.452 33.339 31.823 0.107 0.000 0.982 27 V HN 0.709 nan 8.190 nan 0.000 0.443 28 R N 2.648 123.265 120.500 0.195 0.000 2.740 28 R HA 0.503 4.841 4.340 -0.002 0.000 0.282 28 R C -0.560 175.840 176.300 0.167 0.000 0.969 28 R CA -1.026 55.168 56.100 0.158 0.000 0.918 28 R CB 2.613 33.014 30.300 0.169 0.000 1.175 28 R HN 0.594 nan 8.270 nan 0.000 0.464 29 K N 1.539 122.017 120.400 0.129 0.000 2.295 29 K HA 0.234 4.553 4.320 -0.002 0.000 0.270 29 K C -0.427 176.274 176.600 0.168 0.000 1.011 29 K CA -0.186 56.179 56.287 0.130 0.000 0.953 29 K CB 0.507 33.063 32.500 0.093 0.000 0.956 29 K HN 0.757 nan 8.250 nan 0.000 0.477 30 C N 1.496 120.913 119.300 0.196 0.000 3.291 30 C HA 0.717 5.175 4.460 -0.002 0.000 0.316 30 C C -1.270 173.887 174.990 0.279 0.000 1.391 30 C CA -1.203 57.965 59.018 0.250 0.000 1.394 30 C CB 1.576 29.500 27.740 0.306 0.000 1.744 30 C HN 1.038 nan 8.230 nan 0.000 0.461 31 R N 1.059 121.742 120.500 0.305 0.000 2.575 31 R HA 0.453 4.792 4.340 -0.002 0.000 0.293 31 R C -0.909 175.585 176.300 0.324 0.000 0.983 31 R CA -0.200 56.060 56.100 0.268 0.000 0.887 31 R CB 1.665 32.054 30.300 0.147 0.000 1.184 31 R HN 0.961 nan 8.270 nan 0.000 0.445 32 Q N 3.411 123.422 119.800 0.351 0.000 2.286 32 Q HA 0.036 4.375 4.340 -0.002 0.000 0.267 32 Q C 0.304 176.319 176.000 0.026 0.000 1.028 32 Q CA 0.267 56.132 55.803 0.103 0.000 0.901 32 Q CB 1.136 29.996 28.738 0.204 0.000 1.183 32 Q HN 0.583 nan 8.270 nan 0.000 0.392 33 K N 2.533 122.900 120.400 -0.056 0.000 2.063 33 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 33 K C 1.599 178.200 176.600 0.002 0.000 1.048 33 K CA 1.468 57.745 56.287 -0.018 0.000 0.928 33 K CB -0.028 32.440 32.500 -0.053 0.000 0.713 33 K HN 0.836 nan 8.250 nan 0.000 0.442 34 G N 0.253 109.059 108.800 0.009 0.000 2.396 34 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.214 34 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.214 34 G C 1.576 176.494 174.900 0.030 0.000 1.166 34 G CA 1.271 46.385 45.100 0.024 0.000 0.793 34 G HN 0.434 nan 8.290 nan 0.000 0.533 35 T N -2.938 111.643 114.554 0.045 0.000 3.051 35 T HA 0.349 4.697 4.350 -0.002 0.000 0.255 35 T C 2.042 176.767 174.700 0.042 0.000 1.085 35 T CA 1.059 63.190 62.100 0.051 0.000 1.109 35 T CB 0.071 68.988 68.868 0.082 0.000 0.921 35 T HN 1.336 nan 8.240 nan 0.000 0.488 36 G N 1.420 110.248 108.800 0.048 0.000 2.184 36 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.264 36 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.264 36 G C 0.016 174.931 174.900 0.025 0.000 0.975 36 G CA 0.482 45.604 45.100 0.037 0.000 0.642 36 G HN 0.869 nan 8.290 nan 0.000 0.536 37 K N 1.073 121.491 120.400 0.029 0.000 2.270 37 K HA 0.463 4.782 4.320 -0.002 0.000 0.276 37 K C 0.451 176.961 176.600 -0.151 0.000 1.023 37 K CA -0.229 56.002 56.287 -0.094 0.000 0.955 37 K CB 0.352 32.768 32.500 -0.140 0.000 0.975 37 K HN 0.400 nan 8.250 nan 0.000 0.471 38 E N 2.093 122.122 120.200 -0.285 0.000 2.248 38 E HA 0.252 4.601 4.350 -0.002 0.000 0.272 38 E C -1.145 175.136 176.600 -0.531 0.000 1.008 38 E CA -0.578 55.697 56.400 -0.208 0.000 0.856 38 E CB 0.990 30.640 29.700 -0.083 0.000 1.120 38 E HN 0.395 nan 8.360 nan 0.000 0.397 39 Y N -0.669 119.665 120.300 0.057 0.000 2.644 39 Y HA 0.516 5.065 4.550 -0.002 0.000 0.338 39 Y C -0.490 175.437 175.900 0.045 0.000 1.119 39 Y CA -1.083 57.036 58.100 0.031 0.000 1.060 39 Y CB 1.641 40.112 38.460 0.019 0.000 1.294 39 Y HN 0.538 nan 8.280 nan 0.000 0.472 40 A N 0.861 123.809 122.820 0.214 0.000 2.292 40 A HA 0.822 5.140 4.320 -0.002 0.000 0.319 40 A C -0.910 176.737 177.584 0.105 0.000 1.206 40 A CA -0.352 51.770 52.037 0.143 0.000 0.835 40 A CB 0.079 19.146 19.000 0.113 0.000 1.164 40 A HN 0.831 nan 8.150 nan 0.000 0.505 41 A N 2.899 125.784 122.820 0.109 0.000 2.267 41 A HA 0.570 4.888 4.320 -0.002 0.000 0.315 41 A C -0.011 177.620 177.584 0.078 0.000 1.297 41 A CA -0.569 51.475 52.037 0.011 0.000 0.865 41 A CB 0.285 19.322 19.000 0.063 0.000 1.165 41 A HN 0.764 nan 8.150 nan 0.000 0.513 42 K N 3.582 123.955 120.400 -0.045 0.000 2.268 42 K HA 0.420 4.739 4.320 -0.002 0.000 0.276 42 K C -1.556 175.007 176.600 -0.061 0.000 1.080 42 K CA -0.201 56.104 56.287 0.031 0.000 0.910 42 K CB 0.184 32.691 32.500 0.013 0.000 1.163 42 K HN 0.564 nan 8.250 nan 0.000 0.465 43 F N 5.929 125.847 119.950 -0.053 0.000 2.413 43 F HA 0.302 4.828 4.527 -0.002 0.000 0.359 43 F C 0.327 176.112 175.800 -0.026 0.000 1.122 43 F CA -0.703 57.260 58.000 -0.063 0.000 1.160 43 F CB 0.659 39.644 39.000 -0.026 0.000 1.146 43 F HN 0.261 nan 8.300 nan 0.000 0.514 44 I N 4.130 124.746 120.570 0.077 0.000 2.312 44 I HA 0.199 4.368 4.170 -0.002 0.000 0.290 44 I C -0.050 176.116 176.117 0.081 0.000 1.008 44 I CA -1.073 60.270 61.300 0.072 0.000 1.226 44 I CB 1.249 39.252 38.000 0.006 0.000 1.371 44 I HN 0.348 nan 8.210 nan 0.000 0.468 45 K N 7.040 127.513 120.400 0.122 0.000 2.383 45 K HA 0.156 4.475 4.320 -0.002 0.000 0.286 45 K C -0.360 176.287 176.600 0.077 0.000 1.051 45 K CA 0.056 56.410 56.287 0.111 0.000 0.974 45 K CB 0.369 32.948 32.500 0.133 0.000 0.968 45 K HN 0.353 nan 8.250 nan 0.000 0.475 46 K N 3.512 123.944 120.400 0.052 0.000 2.270 46 K HA 0.101 4.419 4.320 -0.002 0.000 0.276 46 K C 0.106 176.724 176.600 0.030 0.000 1.023 46 K CA -0.422 55.880 56.287 0.024 0.000 0.955 46 K CB 0.833 33.344 32.500 0.019 0.000 0.975 46 K HN 0.523 nan 8.250 nan 0.000 0.471 47 R N 2.185 122.691 120.500 0.010 0.000 2.590 47 R HA -0.005 4.334 4.340 -0.002 0.000 0.274 47 R C 0.635 176.943 176.300 0.015 0.000 1.061 47 R CA 0.394 56.502 56.100 0.014 0.000 1.081 47 R CB 0.536 30.831 30.300 -0.010 0.000 0.984 47 R HN 0.614 nan 8.270 nan 0.000 0.448 48 R N 2.867 123.379 120.500 0.021 0.000 2.156 48 R HA 0.210 4.549 4.340 -0.002 0.000 0.207 48 R C 0.014 176.322 176.300 0.012 0.000 1.040 48 R CA 0.572 56.683 56.100 0.019 0.000 1.013 48 R CB 0.309 30.622 30.300 0.023 0.000 0.931 48 R HN 0.427 nan 8.270 nan 0.000 0.465 49 L N -0.507 120.722 121.223 0.010 0.000 2.422 49 L HA 0.244 4.583 4.340 -0.002 0.000 0.264 49 L C 0.911 177.782 176.870 0.002 0.000 0.984 49 L CA -0.535 54.309 54.840 0.006 0.000 0.819 49 L CB 2.443 44.507 42.059 0.007 0.000 1.330 49 L HN -0.022 nan 8.230 nan 0.000 0.410 50 S N -0.355 115.344 115.700 -0.002 0.000 2.392 50 S HA -0.219 4.250 4.470 -0.002 0.000 0.232 50 S C 1.591 176.188 174.600 -0.004 0.000 1.041 50 S CA 1.922 60.118 58.200 -0.006 0.000 1.026 50 S CB -0.362 62.834 63.200 -0.007 0.000 0.845 50 S HN 0.825 nan 8.310 nan 0.000 0.465 51 S N 0.744 116.444 115.700 -0.000 0.000 2.562 51 S HA 0.188 4.657 4.470 -0.002 0.000 0.221 51 S C 0.835 175.439 174.600 0.006 0.000 0.975 51 S CA 0.050 58.251 58.200 0.001 0.000 0.918 51 S CB -0.207 62.993 63.200 0.002 0.000 0.772 51 S HN 0.390 nan 8.310 nan 0.000 0.531 52 S N 1.245 116.951 115.700 0.009 0.000 2.585 52 S HA 0.280 4.749 4.470 -0.002 0.000 0.273 52 S C 0.814 175.427 174.600 0.022 0.000 1.339 52 S CA -0.606 57.605 58.200 0.018 0.000 1.028 52 S CB 0.407 63.621 63.200 0.023 0.000 0.906 52 S HN 0.253 nan 8.310 nan 0.000 0.528 53 R N 1.966 122.487 120.500 0.035 0.000 2.468 53 R HA 0.288 4.627 4.340 -0.002 0.000 0.280 53 R C 0.020 176.377 176.300 0.096 0.000 0.963 53 R CA 0.108 56.238 56.100 0.051 0.000 1.083 53 R CB -0.105 30.223 30.300 0.046 0.000 1.200 53 R HN 0.592 nan 8.270 nan 0.000 0.541 54 R N -0.573 119.985 120.500 0.097 0.000 2.832 54 R HA 0.585 4.923 4.340 -0.002 0.000 0.271 54 R C 0.271 176.664 176.300 0.155 0.000 0.996 54 R CA -0.151 56.044 56.100 0.159 0.000 0.977 54 R CB 1.404 31.767 30.300 0.107 0.000 1.168 54 R HN 0.134 nan 8.270 nan 0.000 0.482 55 G N 0.167 109.129 108.800 0.271 0.000 2.752 55 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.234 55 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.234 55 G C -0.920 173.951 174.900 -0.048 0.000 1.367 55 G CA -0.530 44.683 45.100 0.189 0.000 0.879 55 G HN 0.418 nan 8.290 nan 0.000 0.563 56 V N 0.748 120.598 119.914 -0.107 0.000 2.495 56 V HA 0.652 4.771 4.120 -0.002 0.000 0.298 56 V C 0.970 176.991 176.094 -0.122 0.000 1.031 56 V CA 0.086 62.247 62.300 -0.232 0.000 0.871 56 V CB 1.393 33.070 31.823 -0.242 0.000 0.988 56 V HN 1.689 nan 8.190 nan 0.000 0.432 57 S N 4.074 119.699 115.700 -0.124 0.000 2.579 57 S HA 0.208 4.677 4.470 -0.002 0.000 0.275 57 S C 1.118 175.677 174.600 -0.068 0.000 1.345 57 S CA -0.122 58.032 58.200 -0.076 0.000 1.031 57 S CB 1.066 64.225 63.200 -0.069 0.000 0.892 57 S HN 0.735 nan 8.310 nan 0.000 0.529 58 R N 1.329 121.800 120.500 -0.048 0.000 2.119 58 R HA -0.200 4.139 4.340 -0.002 0.000 0.246 58 R C 2.169 178.438 176.300 -0.051 0.000 1.146 58 R CA 2.480 58.553 56.100 -0.044 0.000 0.962 58 R CB -0.965 29.316 30.300 -0.031 0.000 0.863 58 R HN 0.947 nan 8.270 nan 0.000 0.442 59 E N -0.125 120.045 120.200 -0.050 0.000 2.106 59 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 59 E C 1.578 178.137 176.600 -0.069 0.000 0.984 59 E CA 1.495 57.865 56.400 -0.050 0.000 0.806 59 E CB 0.003 29.679 29.700 -0.039 0.000 0.750 59 E HN 0.581 nan 8.360 nan 0.000 0.458 60 E N 0.298 120.449 120.200 -0.081 0.000 2.107 60 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 60 E C 2.184 178.723 176.600 -0.101 0.000 0.982 60 E CA 1.019 57.357 56.400 -0.104 0.000 0.809 60 E CB -0.017 29.606 29.700 -0.128 0.000 0.756 60 E HN 0.373 nan 8.360 nan 0.000 0.459 61 I N 1.293 121.809 120.570 -0.090 0.000 2.179 61 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 61 I C 2.220 178.293 176.117 -0.073 0.000 1.088 61 I CA 1.322 62.575 61.300 -0.078 0.000 1.357 61 I CB -0.275 37.682 38.000 -0.071 0.000 1.051 61 I HN 0.098 nan 8.210 nan 0.000 0.409 62 E N 0.378 120.537 120.200 -0.069 0.000 2.153 62 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 62 E C 2.272 178.829 176.600 -0.072 0.000 0.988 62 E CA 0.870 57.231 56.400 -0.064 0.000 0.811 62 E CB -0.118 29.550 29.700 -0.054 0.000 0.746 62 E HN 0.338 nan 8.360 nan 0.000 0.466 63 R N 1.236 121.683 120.500 -0.088 0.000 2.073 63 R HA -0.207 4.132 4.340 -0.002 0.000 0.234 63 R C 2.277 178.519 176.300 -0.096 0.000 1.134 63 R CA 1.860 57.893 56.100 -0.111 0.000 0.952 63 R CB -0.099 30.096 30.300 -0.175 0.000 0.850 63 R HN 0.150 nan 8.270 nan 0.000 0.433 64 E N -0.217 119.935 120.200 -0.080 0.000 2.051 64 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 64 E C 1.869 178.436 176.600 -0.054 0.000 0.991 64 E CA 1.513 57.890 56.400 -0.039 0.000 0.799 64 E CB 0.092 29.782 29.700 -0.016 0.000 0.748 64 E HN 0.232 nan 8.360 nan 0.000 0.449 65 V N 1.899 121.774 119.914 -0.065 0.000 2.358 65 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 65 V C 2.059 178.106 176.094 -0.078 0.000 1.047 65 V CA 1.777 64.033 62.300 -0.074 0.000 1.035 65 V CB -0.639 31.139 31.823 -0.075 0.000 0.658 65 V HN 0.325 nan 8.190 nan 0.000 0.452 66 N N 0.233 118.889 118.700 -0.073 0.000 2.120 66 N HA -0.074 4.665 4.740 -0.002 0.000 0.188 66 N C 1.768 177.230 175.510 -0.080 0.000 1.024 66 N CA 1.479 54.488 53.050 -0.068 0.000 0.852 66 N CB -0.299 38.153 38.487 -0.058 0.000 1.003 66 N HN 0.424 nan 8.380 nan 0.000 0.424 67 I N 0.884 121.398 120.570 -0.094 0.000 2.179 67 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 67 I C 2.053 178.044 176.117 -0.211 0.000 1.088 67 I CA 0.855 62.077 61.300 -0.130 0.000 1.357 67 I CB -0.207 37.729 38.000 -0.106 0.000 1.051 67 I HN 0.058 nan 8.210 nan 0.000 0.409 68 L N 0.052 121.141 121.223 -0.224 0.000 2.083 68 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 68 L C 2.710 179.496 176.870 -0.141 0.000 1.083 68 L CA 1.365 56.060 54.840 -0.242 0.000 0.752 68 L CB -0.504 41.460 42.059 -0.159 0.000 0.899 68 L HN 0.169 nan 8.230 nan 0.000 0.433 69 R N -0.372 120.068 120.500 -0.101 0.000 2.115 69 R HA -0.177 4.161 4.340 -0.002 0.000 0.230 69 R C 2.170 178.443 176.300 -0.045 0.000 1.111 69 R CA 1.229 57.289 56.100 -0.066 0.000 0.976 69 R CB -0.126 30.139 30.300 -0.058 0.000 0.870 69 R HN 0.404 nan 8.270 nan 0.000 0.445 70 E N 1.234 121.405 120.200 -0.050 0.000 2.216 70 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 70 E C 0.405 177.029 176.600 0.040 0.000 0.988 70 E CA 0.349 56.740 56.400 -0.015 0.000 0.834 70 E CB 0.136 29.817 29.700 -0.032 0.000 0.772 70 E HN 0.301 nan 8.360 nan 0.000 0.479 71 I N -0.967 119.618 120.570 0.025 0.000 2.396 71 I HA 0.460 4.629 4.170 -0.002 0.000 0.292 71 I C -0.392 175.783 176.117 0.096 0.000 0.999 71 I CA -0.866 60.536 61.300 0.170 0.000 1.310 71 I CB 1.466 39.526 38.000 0.099 0.000 1.404 71 I HN -0.157 nan 8.210 nan 0.000 0.496 72 R N 5.389 125.949 120.500 0.101 0.000 2.569 72 R HA 0.409 4.747 4.340 -0.002 0.000 0.293 72 R C -1.707 174.427 176.300 -0.276 0.000 1.186 72 R CA -0.453 55.618 56.100 -0.048 0.000 0.956 72 R CB 0.840 31.149 30.300 0.015 0.000 1.196 72 R HN 0.909 nan 8.270 nan 0.000 0.444 73 H N 4.472 123.310 119.070 -0.386 0.000 3.085 73 H HA 0.229 4.783 4.556 -0.002 0.000 0.356 73 H C -2.392 172.814 175.328 -0.203 0.000 1.178 73 H CA -1.579 54.196 56.048 -0.455 0.000 1.214 73 H CB 2.685 31.969 29.762 -0.797 0.000 1.881 73 H HN 0.313 nan 8.280 nan 0.000 0.538 74 P HA -0.062 nan 4.420 nan 0.000 0.219 74 P C 0.138 177.441 177.300 0.004 0.000 1.146 74 P CA 1.354 64.331 63.100 -0.206 0.000 0.808 74 P CB 0.253 31.784 31.700 -0.282 0.000 0.779 75 N N -1.141 117.704 118.700 0.241 0.000 2.295 75 N HA 0.208 4.947 4.740 -0.002 0.000 0.221 75 N C -0.125 175.507 175.510 0.203 0.000 1.129 75 N CA -0.041 53.145 53.050 0.228 0.000 0.836 75 N CB 0.074 38.712 38.487 0.251 0.000 1.040 75 N HN 0.150 nan 8.380 nan 0.000 0.494 76 I N 0.556 121.239 120.570 0.189 0.000 2.498 76 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 76 I C -0.364 175.838 176.117 0.142 0.000 1.032 76 I CA -1.236 60.177 61.300 0.188 0.000 1.073 76 I CB 1.975 40.070 38.000 0.159 0.000 1.251 76 I HN -0.082 nan 8.210 nan 0.000 0.426 77 I N 4.663 125.347 120.570 0.191 0.000 2.880 77 I HA -0.054 4.115 4.170 -0.002 0.000 0.296 77 I C 0.303 176.474 176.117 0.089 0.000 1.220 77 I CA 1.264 62.653 61.300 0.148 0.000 1.435 77 I CB 0.644 38.761 38.000 0.195 0.000 1.339 77 I HN 0.533 nan 8.210 nan 0.000 0.583 78 T N 8.393 122.996 114.554 0.082 0.000 2.767 78 T HA 0.369 4.718 4.350 -0.002 0.000 0.284 78 T C -0.498 174.250 174.700 0.079 0.000 0.973 78 T CA -0.451 61.688 62.100 0.066 0.000 0.996 78 T CB 0.824 69.741 68.868 0.082 0.000 0.927 78 T HN 0.447 nan 8.240 nan 0.000 0.456 79 L N 3.669 124.914 121.223 0.037 0.000 2.313 79 L HA 0.304 4.643 4.340 -0.002 0.000 0.282 79 L C 1.045 177.941 176.870 0.044 0.000 1.092 79 L CA 0.235 55.087 54.840 0.021 0.000 0.831 79 L CB 0.433 42.471 42.059 -0.035 0.000 1.159 79 L HN 0.761 nan 8.230 nan 0.000 0.442 80 H N 2.550 121.578 119.070 -0.070 0.000 2.418 80 H HA 0.285 4.840 4.556 -0.002 0.000 0.300 80 H C -0.115 175.135 175.328 -0.131 0.000 1.041 80 H CA 0.931 56.914 56.048 -0.108 0.000 1.364 80 H CB 0.568 30.193 29.762 -0.227 0.000 1.439 80 H HN 0.739 nan 8.280 nan 0.000 0.540 81 D N -1.020 119.242 120.400 -0.230 0.000 2.713 81 D HA 0.294 4.933 4.640 -0.002 0.000 0.306 81 D C -1.551 174.650 176.300 -0.164 0.000 1.299 81 D CA -0.463 53.401 54.000 -0.226 0.000 0.823 81 D CB 1.629 42.318 40.800 -0.185 0.000 1.353 81 D HN 0.194 nan 8.370 nan 0.000 0.447 82 I N 1.439 121.950 120.570 -0.099 0.000 2.775 82 I HA 0.616 4.785 4.170 -0.002 0.000 0.295 82 I C -1.627 174.501 176.117 0.019 0.000 1.287 82 I CA -0.661 60.559 61.300 -0.133 0.000 1.029 82 I CB 1.422 39.346 38.000 -0.127 0.000 1.282 82 I HN 0.405 nan 8.210 nan 0.000 0.426 83 F N 4.110 123.983 119.950 -0.128 0.000 2.715 83 F HA 0.771 5.297 4.527 -0.002 0.000 0.318 83 F C -1.375 174.375 175.800 -0.082 0.000 1.141 83 F CA -0.730 57.224 58.000 -0.077 0.000 0.950 83 F CB 1.333 40.314 39.000 -0.032 0.000 1.374 83 F HN 0.483 nan 8.300 nan 0.000 0.477 84 E N 1.037 121.371 120.200 0.223 0.000 2.314 84 E HA 0.478 4.827 4.350 -0.002 0.000 0.272 84 E C -1.720 175.012 176.600 0.220 0.000 0.884 84 E CA -0.816 55.642 56.400 0.098 0.000 0.753 84 E CB 2.147 31.867 29.700 0.034 0.000 1.213 84 E HN 0.851 nan 8.360 nan 0.000 0.432 85 N N 1.139 119.944 118.700 0.176 0.000 3.294 85 N HA 0.253 4.992 4.740 -0.002 0.000 0.355 85 N C 0.363 175.939 175.510 0.109 0.000 1.497 85 N CA -0.592 52.561 53.050 0.170 0.000 0.707 85 N CB 0.189 38.815 38.487 0.232 0.000 1.732 85 N HN 0.162 nan 8.380 nan 0.000 0.640 86 K N -1.204 119.255 120.400 0.099 0.000 2.103 86 K HA -0.045 4.274 4.320 -0.002 0.000 0.207 86 K C 1.669 178.309 176.600 0.068 0.000 1.048 86 K CA 2.213 58.543 56.287 0.072 0.000 0.930 86 K CB -1.324 31.214 32.500 0.064 0.000 0.716 86 K HN 0.861 nan 8.250 nan 0.000 0.444 87 T N -3.021 111.585 114.554 0.087 0.000 2.978 87 T HA 0.179 4.528 4.350 -0.002 0.000 0.248 87 T C 0.352 175.103 174.700 0.085 0.000 1.018 87 T CA -0.150 61.999 62.100 0.082 0.000 1.026 87 T CB 0.349 69.270 68.868 0.089 0.000 1.032 87 T HN 0.151 nan 8.240 nan 0.000 0.485 88 D N 0.776 121.235 120.400 0.098 0.000 2.601 88 D HA 0.540 5.179 4.640 -0.002 0.000 0.230 88 D C -1.266 175.020 176.300 -0.024 0.000 1.106 88 D CA -0.466 53.578 54.000 0.074 0.000 0.873 88 D CB 3.376 44.291 40.800 0.191 0.000 1.515 88 D HN -0.005 nan 8.370 nan 0.000 0.468 89 V N 1.502 121.363 119.914 -0.089 0.000 2.427 89 V HA 0.289 4.408 4.120 -0.002 0.000 0.286 89 V C 0.063 175.933 176.094 -0.374 0.000 1.034 89 V CA -0.619 61.561 62.300 -0.200 0.000 0.893 89 V CB 1.709 33.450 31.823 -0.137 0.000 0.982 89 V HN 0.283 nan 8.190 nan 0.000 0.452 90 V N 6.327 125.821 119.914 -0.700 0.000 2.357 90 V HA 0.415 4.534 4.120 -0.002 0.000 0.284 90 V C -0.446 175.199 176.094 -0.749 0.000 1.018 90 V CA -0.656 61.034 62.300 -1.016 0.000 0.841 90 V CB 1.423 32.089 31.823 -1.929 0.000 0.991 90 V HN 0.539 nan 8.190 nan 0.000 0.437 91 L N 6.207 127.147 121.223 -0.471 0.000 2.265 91 L HA 0.457 4.796 4.340 -0.002 0.000 0.288 91 L C -0.040 176.657 176.870 -0.287 0.000 1.058 91 L CA -0.146 54.511 54.840 -0.305 0.000 0.809 91 L CB 1.095 43.055 42.059 -0.165 0.000 1.179 91 L HN 0.383 nan 8.230 nan 0.000 0.429 92 I N 5.613 126.018 120.570 -0.275 0.000 2.297 92 I HA 0.321 4.490 4.170 -0.002 0.000 0.291 92 I C 0.012 176.078 176.117 -0.085 0.000 1.033 92 I CA -0.269 60.880 61.300 -0.252 0.000 1.253 92 I CB 0.576 38.296 38.000 -0.468 0.000 1.396 92 I HN 0.417 nan 8.210 nan 0.000 0.476 93 L N 4.649 125.888 121.223 0.027 0.000 2.330 93 L HA 0.403 4.742 4.340 -0.002 0.000 0.271 93 L C 0.752 177.772 176.870 0.250 0.000 1.013 93 L CA -0.830 54.079 54.840 0.116 0.000 0.816 93 L CB 1.474 43.586 42.059 0.087 0.000 1.287 93 L HN 0.534 nan 8.230 nan 0.000 0.435 94 E N 1.803 122.147 120.200 0.240 0.000 2.765 94 E HA -0.087 4.262 4.350 -0.002 0.000 0.256 94 E C -0.849 175.822 176.600 0.117 0.000 0.935 94 E CA -0.299 56.218 56.400 0.194 0.000 0.954 94 E CB 0.594 30.371 29.700 0.127 0.000 0.908 94 E HN 0.340 nan 8.360 nan 0.000 0.500 95 L N 5.833 127.078 121.223 0.036 0.000 2.319 95 L HA 0.220 4.558 4.340 -0.002 0.000 0.280 95 L C -1.124 175.754 176.870 0.013 0.000 1.099 95 L CA -0.169 54.681 54.840 0.016 0.000 0.828 95 L CB 1.260 43.293 42.059 -0.043 0.000 1.150 95 L HN 0.359 nan 8.230 nan 0.000 0.442 96 V N 4.945 124.881 119.914 0.037 0.000 2.407 96 V HA 0.361 4.480 4.120 -0.002 0.000 0.291 96 V C 0.479 176.598 176.094 0.042 0.000 1.018 96 V CA -0.251 62.072 62.300 0.039 0.000 0.842 96 V CB 1.323 33.179 31.823 0.055 0.000 0.996 96 V HN 0.896 nan 8.190 nan 0.000 0.426 97 S N 2.822 118.542 115.700 0.034 0.000 2.539 97 S HA 0.132 4.601 4.470 -0.002 0.000 0.221 97 S C 1.625 176.255 174.600 0.051 0.000 0.987 97 S CA 0.442 58.665 58.200 0.038 0.000 0.929 97 S CB 0.851 64.066 63.200 0.025 0.000 0.832 97 S HN 0.944 nan 8.310 nan 0.000 0.492 98 G N 1.330 110.165 108.800 0.057 0.000 3.233 98 G HA2 0.505 4.464 3.960 -0.002 0.000 0.227 98 G HA3 0.505 4.464 3.960 -0.002 0.000 0.227 98 G C 0.759 175.717 174.900 0.097 0.000 1.175 98 G CA 0.090 45.235 45.100 0.076 0.000 0.781 98 G HN 0.716 nan 8.290 nan 0.000 0.542 99 G N -0.016 108.838 108.800 0.090 0.000 2.725 99 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.220 99 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.220 99 G C -0.407 174.556 174.900 0.105 0.000 1.357 99 G CA -0.446 44.717 45.100 0.106 0.000 0.866 99 G HN 0.481 nan 8.290 nan 0.000 0.548 100 E N -0.826 119.451 120.200 0.129 0.000 2.232 100 E HA 0.529 4.877 4.350 -0.002 0.000 0.265 100 E C 1.241 177.911 176.600 0.117 0.000 1.001 100 E CA -0.877 55.596 56.400 0.121 0.000 0.870 100 E CB 1.654 31.452 29.700 0.164 0.000 1.175 100 E HN 0.456 nan 8.360 nan 0.000 0.407 101 L N 1.530 122.778 121.223 0.042 0.000 2.131 101 L HA -0.109 4.230 4.340 -0.002 0.000 0.210 101 L C 1.702 178.604 176.870 0.053 0.000 1.092 101 L CA 1.511 56.312 54.840 -0.066 0.000 0.759 101 L CB -0.577 41.349 42.059 -0.222 0.000 0.903 101 L HN 0.694 nan 8.230 nan 0.000 0.435 102 F N 0.647 120.589 119.950 -0.014 0.000 2.065 102 F HA -0.292 4.234 4.527 -0.002 0.000 0.298 102 F C 2.188 178.007 175.800 0.030 0.000 1.112 102 F CA 2.278 60.282 58.000 0.007 0.000 1.212 102 F CB -0.387 38.618 39.000 0.009 0.000 0.975 102 F HN 0.243 nan 8.300 nan 0.000 0.476 103 D N -0.190 120.273 120.400 0.105 0.000 2.117 103 D HA -0.224 4.415 4.640 -0.002 0.000 0.197 103 D C 2.177 178.471 176.300 -0.009 0.000 0.987 103 D CA 1.540 55.554 54.000 0.024 0.000 0.829 103 D CB -0.870 40.018 40.800 0.146 0.000 0.961 103 D HN 0.378 nan 8.370 nan 0.000 0.460 104 F N 1.418 121.324 119.950 -0.075 0.000 2.102 104 F HA -0.178 4.347 4.527 -0.003 0.000 0.298 104 F C 2.218 177.959 175.800 -0.098 0.000 1.105 104 F CA 0.853 58.818 58.000 -0.058 0.000 1.239 104 F CB -0.252 38.724 39.000 -0.040 0.000 0.991 104 F HN -0.123 nan 8.300 nan 0.000 0.474 105 L N 0.727 121.964 121.223 0.024 0.000 2.046 105 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 105 L C 2.410 179.161 176.870 -0.197 0.000 1.077 105 L CA 2.064 56.852 54.840 -0.086 0.000 0.747 105 L CB -1.334 40.672 42.059 -0.089 0.000 0.896 105 L HN 0.150 nan 8.230 nan 0.000 0.432 106 A N -0.901 121.751 122.820 -0.281 0.000 1.940 106 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 106 A C 2.155 179.617 177.584 -0.204 0.000 1.176 106 A CA 1.761 53.625 52.037 -0.287 0.000 0.631 106 A CB -0.506 18.261 19.000 -0.389 0.000 0.814 106 A HN 0.596 nan 8.150 nan 0.000 0.446 107 E N -0.068 120.003 120.200 -0.215 0.000 2.112 107 E HA -0.091 4.258 4.350 -0.002 0.000 0.190 107 E C 1.584 178.051 176.600 -0.220 0.000 0.979 107 E CA 0.803 57.079 56.400 -0.207 0.000 0.814 107 E CB -0.182 29.373 29.700 -0.242 0.000 0.762 107 E HN 0.517 nan 8.360 nan 0.000 0.460 108 K N 0.497 120.731 120.400 -0.275 0.000 2.365 108 K HA -0.024 4.295 4.320 -0.002 0.000 0.197 108 K C 0.748 177.269 176.600 -0.132 0.000 1.042 108 K CA 0.364 56.520 56.287 -0.218 0.000 0.987 108 K CB 0.401 32.758 32.500 -0.239 0.000 0.779 108 K HN 0.183 nan 8.250 nan 0.000 0.484 109 E N -0.468 119.654 120.200 -0.131 0.000 4.458 109 E HA -0.226 4.123 4.350 -0.002 0.000 0.172 109 E C 0.009 176.552 176.600 -0.096 0.000 1.192 109 E CA 1.722 58.061 56.400 -0.103 0.000 2.456 109 E CB -1.279 28.376 29.700 -0.075 0.000 1.755 109 E HN 0.420 nan 8.360 nan 0.000 0.473 110 S N -0.080 115.575 115.700 -0.075 0.000 2.596 110 S HA 0.751 5.220 4.470 -0.002 0.000 0.270 110 S C -0.853 173.740 174.600 -0.010 0.000 1.155 110 S CA -1.120 57.044 58.200 -0.059 0.000 0.827 110 S CB 2.048 65.193 63.200 -0.092 0.000 1.130 110 S HN 0.217 nan 8.310 nan 0.000 0.467 111 L N 1.918 123.160 121.223 0.031 0.000 2.334 111 L HA 0.626 4.965 4.340 -0.002 0.000 0.272 111 L C 0.929 177.844 176.870 0.076 0.000 1.020 111 L CA -0.900 53.997 54.840 0.094 0.000 0.812 111 L CB 2.077 44.248 42.059 0.187 0.000 1.264 111 L HN 1.039 nan 8.230 nan 0.000 0.439 112 T N -2.773 111.829 114.554 0.080 0.000 2.766 112 T HA 0.104 4.453 4.350 -0.002 0.000 0.295 112 T C 0.865 175.632 174.700 0.113 0.000 1.024 112 T CA -0.481 61.662 62.100 0.072 0.000 1.018 112 T CB 0.972 69.869 68.868 0.049 0.000 1.002 112 T HN 0.661 nan 8.240 nan 0.000 0.532 113 E N 0.336 120.619 120.200 0.139 0.000 2.110 113 E HA -0.147 4.201 4.350 -0.002 0.000 0.193 113 E C 1.612 178.233 176.600 0.036 0.000 0.988 113 E CA 1.268 57.803 56.400 0.224 0.000 0.804 113 E CB -0.080 29.829 29.700 0.348 0.000 0.745 113 E HN 0.642 nan 8.360 nan 0.000 0.458 114 D N 0.800 121.198 120.400 -0.004 0.000 2.117 114 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 114 D C 1.726 177.980 176.300 -0.077 0.000 0.982 114 D CA 0.976 54.929 54.000 -0.078 0.000 0.828 114 D CB -0.119 40.649 40.800 -0.054 0.000 0.967 114 D HN 0.217 nan 8.370 nan 0.000 0.464 115 E N 0.499 120.698 120.200 -0.003 0.000 2.077 115 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 115 E C 2.091 178.754 176.600 0.105 0.000 0.989 115 E CA 1.024 57.445 56.400 0.034 0.000 0.800 115 E CB -0.055 29.727 29.700 0.137 0.000 0.746 115 E HN 0.192 nan 8.360 nan 0.000 0.452 116 A N 1.162 124.069 122.820 0.146 0.000 1.877 116 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 116 A C 2.484 180.096 177.584 0.046 0.000 1.186 116 A CA 2.292 54.451 52.037 0.204 0.000 0.620 116 A CB -1.204 17.961 19.000 0.275 0.000 0.822 116 A HN 0.418 nan 8.150 nan 0.000 0.443 117 T N -3.079 111.347 114.554 -0.214 0.000 2.867 117 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 117 T C 1.861 176.415 174.700 -0.243 0.000 1.057 117 T CA 1.499 63.346 62.100 -0.421 0.000 1.136 117 T CB -0.538 67.892 68.868 -0.730 0.000 0.874 117 T HN 0.372 nan 8.240 nan 0.000 0.466 118 Q N 0.165 119.839 119.800 -0.209 0.000 2.135 118 Q HA 0.012 4.351 4.340 -0.002 0.000 0.204 118 Q C 2.077 177.939 176.000 -0.229 0.000 0.981 118 Q CA 1.490 57.146 55.803 -0.246 0.000 0.856 118 Q CB -0.915 27.629 28.738 -0.322 0.000 0.902 118 Q HN 0.872 nan 8.270 nan 0.000 0.425 119 F N 0.167 120.060 119.950 -0.094 0.000 2.128 119 F HA 0.028 4.554 4.527 -0.002 0.000 0.295 119 F C 2.117 177.886 175.800 -0.051 0.000 1.100 119 F CA 0.883 58.839 58.000 -0.074 0.000 1.260 119 F CB -0.575 38.391 39.000 -0.056 0.000 1.009 119 F HN 0.117 nan 8.300 nan 0.000 0.476 120 L N -0.376 120.934 121.223 0.144 0.000 2.079 120 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 120 L C 2.604 179.494 176.870 0.033 0.000 1.081 120 L CA 1.187 56.077 54.840 0.083 0.000 0.752 120 L CB -0.627 41.461 42.059 0.048 0.000 0.896 120 L HN 0.005 nan 8.230 nan 0.000 0.433 121 K N 0.150 120.526 120.400 -0.040 0.000 2.074 121 K HA -0.232 4.087 4.320 -0.002 0.000 0.209 121 K C 2.099 178.708 176.600 0.014 0.000 1.048 121 K CA 1.722 57.987 56.287 -0.036 0.000 0.926 121 K CB -0.188 32.261 32.500 -0.086 0.000 0.713 121 K HN 0.489 nan 8.250 nan 0.000 0.444 122 Q N -0.115 119.700 119.800 0.026 0.000 2.046 122 Q HA -0.063 4.276 4.340 -0.002 0.000 0.200 122 Q C 2.291 178.338 176.000 0.078 0.000 0.975 122 Q CA 1.188 57.027 55.803 0.060 0.000 0.836 122 Q CB -0.104 28.670 28.738 0.060 0.000 0.896 122 Q HN 0.293 nan 8.270 nan 0.000 0.428 123 I N 0.780 121.397 120.570 0.079 0.000 2.208 123 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 123 I C 2.182 178.324 176.117 0.042 0.000 1.097 123 I CA 1.124 62.459 61.300 0.058 0.000 1.363 123 I CB -0.278 37.762 38.000 0.066 0.000 1.051 123 I HN 0.205 nan 8.210 nan 0.000 0.413 124 L N 0.114 121.378 121.223 0.067 0.000 2.046 124 L HA -0.253 4.086 4.340 -0.002 0.000 0.208 124 L C 2.335 179.246 176.870 0.068 0.000 1.077 124 L CA 1.430 56.315 54.840 0.076 0.000 0.747 124 L CB -0.738 41.388 42.059 0.112 0.000 0.896 124 L HN 0.302 nan 8.230 nan 0.000 0.432 125 D N 0.232 120.672 120.400 0.066 0.000 2.104 125 D HA -0.150 4.489 4.640 -0.002 0.000 0.194 125 D C 2.094 178.374 176.300 -0.032 0.000 0.994 125 D CA 1.560 55.612 54.000 0.086 0.000 0.830 125 D CB -0.127 40.763 40.800 0.151 0.000 0.959 125 D HN 0.222 nan 8.370 nan 0.000 0.452 126 G N -0.012 108.733 108.800 -0.093 0.000 2.418 126 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.217 126 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.217 126 G C 1.898 176.735 174.900 -0.105 0.000 1.158 126 G CA 1.008 45.958 45.100 -0.250 0.000 0.771 126 G HN 0.313 nan 8.290 nan 0.000 0.545 127 V N 0.553 120.417 119.914 -0.083 0.000 2.427 127 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 127 V C 2.453 178.392 176.094 -0.258 0.000 1.051 127 V CA 1.876 64.046 62.300 -0.218 0.000 1.048 127 V CB -0.606 31.044 31.823 -0.288 0.000 0.666 127 V HN 0.557 nan 8.190 nan 0.000 0.456 128 H N -0.692 118.289 119.070 -0.148 0.000 2.319 128 H HA -0.274 4.281 4.556 -0.002 0.000 0.299 128 H C 2.318 177.653 175.328 0.011 0.000 1.092 128 H CA 2.664 58.685 56.048 -0.044 0.000 1.302 128 H CB -0.214 29.563 29.762 0.024 0.000 1.373 128 H HN 0.532 nan 8.280 nan 0.000 0.497 129 Y N 1.191 121.468 120.300 -0.038 0.000 2.114 129 Y HA -0.218 4.330 4.550 -0.002 0.000 0.284 129 Y C 2.790 178.656 175.900 -0.056 0.000 1.143 129 Y CA 1.756 59.821 58.100 -0.057 0.000 1.135 129 Y CB -0.638 37.700 38.460 -0.203 0.000 0.980 129 Y HN 0.109 nan 8.280 nan 0.000 0.499 130 L N -0.626 120.609 121.223 0.018 0.000 2.012 130 L HA -0.321 4.018 4.340 -0.002 0.000 0.210 130 L C 2.484 179.378 176.870 0.040 0.000 1.073 130 L CA 2.013 56.874 54.840 0.034 0.000 0.748 130 L CB -0.905 41.269 42.059 0.191 0.000 0.891 130 L HN 0.419 nan 8.230 nan 0.000 0.431 131 H N -1.019 117.975 119.070 -0.127 0.000 2.421 131 H HA -0.129 4.426 4.556 -0.002 0.000 0.298 131 H C 2.560 177.763 175.328 -0.208 0.000 1.087 131 H CA 1.073 57.030 56.048 -0.151 0.000 1.330 131 H CB 0.146 29.833 29.762 -0.125 0.000 1.388 131 H HN 0.438 nan 8.280 nan 0.000 0.526 132 S N 1.193 116.786 115.700 -0.177 0.000 2.419 132 S HA -0.122 4.347 4.470 -0.002 0.000 0.233 132 S C 1.619 176.105 174.600 -0.191 0.000 1.016 132 S CA 1.011 59.078 58.200 -0.222 0.000 0.974 132 S CB -0.078 62.960 63.200 -0.271 0.000 0.786 132 S HN 0.345 nan 8.310 nan 0.000 0.492 133 K N 0.557 120.820 120.400 -0.229 0.000 2.410 133 K HA 0.301 4.619 4.320 -0.002 0.000 0.200 133 K C -0.048 176.485 176.600 -0.111 0.000 1.023 133 K CA -0.193 55.980 56.287 -0.191 0.000 1.149 133 K CB 0.089 32.424 32.500 -0.276 0.000 0.859 133 K HN 0.281 nan 8.250 nan 0.000 0.514 134 R N 0.385 120.828 120.500 -0.095 0.000 3.770 134 R HA -0.168 4.170 4.340 -0.002 0.000 0.305 134 R C -0.639 175.620 176.300 -0.069 0.000 1.184 134 R CA 0.571 56.621 56.100 -0.084 0.000 0.823 134 R CB -2.156 28.107 30.300 -0.063 0.000 1.285 134 R HN 0.215 nan 8.270 nan 0.000 0.499 135 I N 0.916 121.462 120.570 -0.040 0.000 2.321 135 I HA 0.395 4.564 4.170 -0.002 0.000 0.291 135 I C 0.668 176.784 176.117 -0.001 0.000 0.998 135 I CA -0.460 60.840 61.300 -0.001 0.000 1.227 135 I CB 1.678 39.708 38.000 0.051 0.000 1.368 135 I HN 0.132 nan 8.210 nan 0.000 0.466 136 A N 5.241 127.950 122.820 -0.185 0.000 2.274 136 A HA 0.254 4.573 4.320 -0.002 0.000 0.309 136 A C 0.803 178.187 177.584 -0.332 0.000 1.226 136 A CA -0.377 51.391 52.037 -0.448 0.000 0.853 136 A CB 0.291 18.562 19.000 -1.214 0.000 1.146 136 A HN 0.871 nan 8.150 nan 0.000 0.518 137 H N 2.408 121.364 119.070 -0.189 0.000 2.363 137 H HA -0.115 4.440 4.556 -0.002 0.000 0.301 137 H C 0.153 175.484 175.328 0.004 0.000 1.074 137 H CA 2.214 58.211 56.048 -0.084 0.000 1.354 137 H CB -0.049 29.646 29.762 -0.111 0.000 1.397 137 H HN 0.825 nan 8.280 nan 0.000 0.516 138 F N -0.457 119.648 119.950 0.259 0.000 2.825 138 F HA -0.234 4.292 4.527 -0.002 0.000 0.358 138 F C 0.393 176.299 175.800 0.175 0.000 0.639 138 F CA 1.354 59.450 58.000 0.159 0.000 1.153 138 F CB -1.655 37.398 39.000 0.089 0.000 1.610 138 F HN 0.328 nan 8.300 nan 0.000 0.305 139 D N 0.542 121.253 120.400 0.518 0.000 2.940 139 D HA 0.311 4.950 4.640 -0.002 0.000 0.366 139 D C -0.186 176.246 176.300 0.220 0.000 1.446 139 D CA -0.023 54.174 54.000 0.328 0.000 0.780 139 D CB 0.008 40.944 40.800 0.226 0.000 1.206 139 D HN 0.101 nan 8.370 nan 0.000 0.454 140 L N 1.878 123.131 121.223 0.050 0.000 2.462 140 L HA 0.275 4.614 4.340 -0.002 0.000 0.272 140 L C 0.586 177.448 176.870 -0.014 0.000 1.166 140 L CA 0.518 55.261 54.840 -0.161 0.000 0.880 140 L CB 0.299 42.269 42.059 -0.148 0.000 1.142 140 L HN 0.132 nan 8.230 nan 0.000 0.473 141 K N 2.283 122.666 120.400 -0.030 0.000 2.658 141 K HA 0.380 4.699 4.320 -0.002 0.000 0.293 141 K C -2.814 173.800 176.600 0.023 0.000 1.026 141 K CA -1.449 54.853 56.287 0.025 0.000 0.871 141 K CB 1.145 33.672 32.500 0.045 0.000 1.524 141 K HN -0.102 nan 8.250 nan 0.000 0.400 142 P HA -0.115 nan 4.420 nan 0.000 0.220 142 P C 0.200 177.568 177.300 0.114 0.000 1.148 142 P CA 1.220 64.376 63.100 0.092 0.000 0.803 142 P CB 0.135 31.935 31.700 0.168 0.000 0.782 143 E N -0.961 119.280 120.200 0.069 0.000 2.338 143 E HA -0.080 4.269 4.350 -0.002 0.000 0.197 143 E C 0.907 177.511 176.600 0.007 0.000 1.007 143 E CA 0.713 57.108 56.400 -0.008 0.000 0.849 143 E CB -0.670 28.922 29.700 -0.178 0.000 0.774 143 E HN 0.212 nan 8.360 nan 0.000 0.506 144 N N 0.127 118.829 118.700 0.004 0.000 2.279 144 N HA 0.203 4.942 4.740 -0.002 0.000 0.226 144 N C -0.840 174.663 175.510 -0.012 0.000 1.126 144 N CA 0.129 53.181 53.050 0.003 0.000 0.846 144 N CB 0.602 39.092 38.487 0.005 0.000 1.050 144 N HN 0.109 nan 8.380 nan 0.000 0.502 145 I N 1.051 121.623 120.570 0.002 0.000 2.468 145 I HA 0.282 4.451 4.170 -0.002 0.000 0.284 145 I C -0.364 175.765 176.117 0.020 0.000 1.038 145 I CA -0.328 60.971 61.300 -0.000 0.000 1.083 145 I CB 1.328 39.308 38.000 -0.033 0.000 1.223 145 I HN -0.262 nan 8.210 nan 0.000 0.443 146 M N 5.882 125.508 119.600 0.043 0.000 2.409 146 M HA 0.494 4.972 4.480 -0.002 0.000 0.329 146 M C -0.794 175.535 176.300 0.049 0.000 1.180 146 M CA -0.853 54.478 55.300 0.053 0.000 1.053 146 M CB 1.903 34.543 32.600 0.067 0.000 1.586 146 M HN 0.247 nan 8.290 nan 0.000 0.461 147 L N 1.887 123.139 121.223 0.048 0.000 2.309 147 L HA 0.340 4.678 4.340 -0.002 0.000 0.282 147 L C 1.183 178.078 176.870 0.043 0.000 1.036 147 L CA 0.077 54.943 54.840 0.043 0.000 0.806 147 L CB 1.083 43.158 42.059 0.027 0.000 1.220 147 L HN 0.694 nan 8.230 nan 0.000 0.429 148 L N 0.756 121.998 121.223 0.031 0.000 2.046 148 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 148 L C 0.125 177.011 176.870 0.025 0.000 1.077 148 L CA 1.239 56.093 54.840 0.024 0.000 0.747 148 L CB -0.022 42.043 42.059 0.011 0.000 0.896 148 L HN 0.672 nan 8.230 nan 0.000 0.432 149 D N -1.053 119.361 120.400 0.025 0.000 2.764 149 D HA 0.077 4.716 4.640 -0.002 0.000 0.227 149 D C 0.240 176.572 176.300 0.054 0.000 1.347 149 D CA -0.401 53.620 54.000 0.036 0.000 0.953 149 D CB 1.341 42.154 40.800 0.021 0.000 1.476 149 D HN 0.095 nan 8.370 nan 0.000 0.585 150 K N 2.197 122.659 120.400 0.103 0.000 2.418 150 K HA 0.093 4.412 4.320 -0.002 0.000 0.195 150 K C -0.008 176.732 176.600 0.233 0.000 1.035 150 K CA 0.356 56.765 56.287 0.203 0.000 1.003 150 K CB -0.020 32.653 32.500 0.288 0.000 0.793 150 K HN 0.134 nan 8.250 nan 0.000 0.494 151 N N 1.639 120.418 118.700 0.132 0.000 2.378 151 N HA 0.047 4.785 4.740 -0.002 0.000 0.243 151 N C -0.691 174.863 175.510 0.074 0.000 1.137 151 N CA -0.406 52.706 53.050 0.105 0.000 0.862 151 N CB 1.129 39.656 38.487 0.067 0.000 1.116 151 N HN 0.133 nan 8.380 nan 0.000 0.499 152 V N -3.448 116.509 119.914 0.072 0.000 3.019 152 V HA 0.571 4.690 4.120 -0.002 0.000 0.317 152 V C -1.995 174.122 176.094 0.037 0.000 1.094 152 V CA -1.826 60.493 62.300 0.031 0.000 1.000 152 V CB 1.808 33.627 31.823 -0.006 0.000 1.060 152 V HN -0.172 nan 8.190 nan 0.000 0.443 153 P HA 0.093 nan 4.420 nan 0.000 0.222 153 P C 0.095 177.355 177.300 -0.066 0.000 1.153 153 P CA 0.884 63.986 63.100 0.003 0.000 0.798 153 P CB 0.132 31.824 31.700 -0.014 0.000 0.796 154 N N -0.016 118.607 118.700 -0.128 0.000 2.918 154 N HA 0.247 4.986 4.740 -0.002 0.000 0.270 154 N C -2.708 172.626 175.510 -0.294 0.000 1.536 154 N CA -1.130 51.768 53.050 -0.253 0.000 0.877 154 N CB 0.546 38.917 38.487 -0.194 0.000 1.190 154 N HN 0.130 nan 8.380 nan 0.000 0.492 155 P HA 0.136 nan 4.420 nan 0.000 0.269 155 P C 0.106 177.290 177.300 -0.193 0.000 1.209 155 P CA -0.113 62.850 63.100 -0.228 0.000 0.776 155 P CB 0.844 32.414 31.700 -0.216 0.000 0.876 156 R N 2.283 122.733 120.500 -0.084 0.000 2.459 156 R HA 0.519 4.858 4.340 -0.002 0.000 0.281 156 R C 0.273 176.588 176.300 0.025 0.000 1.050 156 R CA -0.716 55.361 56.100 -0.038 0.000 1.055 156 R CB -0.141 30.141 30.300 -0.030 0.000 1.045 156 R HN 0.515 nan 8.270 nan 0.000 0.495 157 I N -2.116 118.488 120.570 0.057 0.000 2.846 157 I HA 0.560 4.729 4.170 -0.002 0.000 0.307 157 I C -0.575 175.590 176.117 0.079 0.000 1.053 157 I CA -0.641 60.710 61.300 0.085 0.000 1.050 157 I CB 2.039 40.117 38.000 0.130 0.000 1.239 157 I HN 0.131 nan 8.210 nan 0.000 0.439 158 K N 4.745 125.194 120.400 0.081 0.000 2.471 158 K HA 0.526 4.845 4.320 -0.002 0.000 0.252 158 K C -1.303 175.360 176.600 0.105 0.000 0.938 158 K CA -0.586 55.762 56.287 0.101 0.000 0.796 158 K CB 2.292 34.851 32.500 0.099 0.000 1.161 158 K HN 0.658 nan 8.250 nan 0.000 0.425 159 L N 5.003 126.305 121.223 0.131 0.000 2.416 159 L HA 0.368 4.706 4.340 -0.002 0.000 0.272 159 L C 0.742 177.746 176.870 0.223 0.000 1.161 159 L CA -0.246 54.664 54.840 0.118 0.000 0.845 159 L CB -0.101 42.032 42.059 0.123 0.000 1.119 159 L HN 0.581 nan 8.230 nan 0.000 0.464 160 I N -1.359 119.293 120.570 0.137 0.000 3.294 160 I HA 0.624 4.793 4.170 -0.002 0.000 0.311 160 I C -0.696 175.458 176.117 0.062 0.000 1.111 160 I CA -0.874 60.539 61.300 0.189 0.000 0.976 160 I CB 1.892 39.979 38.000 0.145 0.000 1.260 160 I HN 0.490 nan 8.210 nan 0.000 0.474 161 D N 1.179 121.640 120.400 0.101 0.000 3.729 161 D HA -0.214 4.425 4.640 -0.002 0.000 0.242 161 D C -0.752 175.352 176.300 -0.328 0.000 1.091 161 D CA 0.685 54.687 54.000 0.003 0.000 1.096 161 D CB -0.789 40.029 40.800 0.030 0.000 0.901 161 D HN 0.569 nan 8.370 nan 0.000 0.416 162 F N 0.500 120.392 119.950 -0.096 0.000 2.663 162 F HA 0.340 4.866 4.527 -0.002 0.000 0.299 162 F C 2.268 177.982 175.800 -0.144 0.000 1.143 162 F CA 0.203 58.080 58.000 -0.205 0.000 1.387 162 F CB 0.445 39.380 39.000 -0.109 0.000 1.019 162 F HN 0.377 nan 8.300 nan 0.000 0.523 163 G N 1.168 109.958 108.800 -0.017 0.000 2.450 163 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.220 163 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.220 163 G C 1.393 176.292 174.900 -0.002 0.000 1.130 163 G CA 1.258 46.358 45.100 0.001 0.000 0.760 163 G HN 0.593 nan 8.290 nan 0.000 0.557 164 I N -2.747 117.832 120.570 0.015 0.000 4.050 164 I HA 0.678 4.847 4.170 -0.002 0.000 0.327 164 I C 0.866 177.165 176.117 0.302 0.000 1.473 164 I CA -0.781 60.603 61.300 0.141 0.000 1.124 164 I CB 0.513 38.611 38.000 0.162 0.000 1.129 164 I HN 0.025 nan 8.210 nan 0.000 0.428 165 A N 1.354 124.241 122.820 0.112 0.000 2.498 165 A HA 0.456 4.774 4.320 -0.002 0.000 0.239 165 A C -0.875 176.802 177.584 0.155 0.000 1.068 165 A CA 0.699 52.830 52.037 0.156 0.000 0.766 165 A CB -0.230 18.863 19.000 0.155 0.000 1.003 165 A HN 0.641 nan 8.150 nan 0.000 0.497 166 H N 0.537 119.680 119.070 0.121 0.000 2.851 166 H HA 0.381 4.936 4.556 -0.002 0.000 0.372 166 H C -0.491 174.858 175.328 0.034 0.000 1.158 166 H CA -0.785 55.336 56.048 0.121 0.000 1.159 166 H CB 1.259 31.175 29.762 0.257 0.000 1.757 166 H HN 0.564 nan 8.280 nan 0.000 0.546 167 K N 2.130 122.607 120.400 0.128 0.000 2.368 167 K HA 0.151 4.470 4.320 -0.002 0.000 0.282 167 K C -0.288 176.371 176.600 0.098 0.000 1.035 167 K CA -0.234 56.094 56.287 0.068 0.000 0.973 167 K CB 0.705 33.225 32.500 0.033 0.000 0.957 167 K HN 0.413 nan 8.250 nan 0.000 0.474 168 I N 3.071 123.664 120.570 0.037 0.000 2.312 168 I HA 0.085 4.254 4.170 -0.002 0.000 0.290 168 I C 1.067 177.194 176.117 0.018 0.000 1.008 168 I CA -0.480 60.841 61.300 0.035 0.000 1.226 168 I CB 0.317 38.305 38.000 -0.020 0.000 1.371 168 I HN 0.590 nan 8.210 nan 0.000 0.468 169 E N 4.572 124.793 120.200 0.035 0.000 2.374 169 E HA 0.673 5.022 4.350 -0.002 0.000 0.260 169 E C 0.071 176.680 176.600 0.016 0.000 1.101 169 E CA -0.544 55.870 56.400 0.023 0.000 0.907 169 E CB 0.870 30.590 29.700 0.033 0.000 1.014 169 E HN 0.799 nan 8.360 nan 0.000 0.427 170 A N 0.641 123.466 122.820 0.009 0.000 2.302 170 A HA 0.679 4.998 4.320 -0.002 0.000 0.295 170 A C 0.620 178.217 177.584 0.023 0.000 1.235 170 A CA 0.468 52.511 52.037 0.010 0.000 0.876 170 A CB -0.296 18.705 19.000 0.002 0.000 1.133 170 A HN 1.437 nan 8.150 nan 0.000 0.533 171 G N 0.064 108.885 108.800 0.037 0.000 2.673 171 G HA2 0.680 4.638 3.960 -0.002 0.000 0.292 171 G HA3 0.680 4.638 3.960 -0.002 0.000 0.292 171 G C -0.883 174.064 174.900 0.078 0.000 1.450 171 G CA 0.170 45.302 45.100 0.052 0.000 0.837 171 G HN 1.170 nan 8.290 nan 0.000 0.505 177 I N -1.215 119.421 120.570 0.109 0.000 2.700 177 I HA 0.227 4.396 4.170 -0.002 0.000 0.261 177 I C 1.927 178.140 176.117 0.161 0.000 1.219 177 I CA 1.698 63.065 61.300 0.113 0.000 1.463 177 I CB -1.240 36.821 38.000 0.102 0.000 1.092 177 I HN 0.772 nan 8.210 nan 0.000 0.452 178 F N 1.302 121.262 119.950 0.016 0.000 2.317 178 F HA 0.491 5.017 4.527 -0.002 0.000 0.293 178 F C 1.832 177.644 175.800 0.019 0.000 1.085 178 F CA 0.286 58.295 58.000 0.015 0.000 1.390 178 F CB -0.478 38.528 39.000 0.011 0.000 1.077 178 F HN 0.232 nan 8.300 nan 0.000 0.517 179 G N -0.256 108.617 108.800 0.121 0.000 2.653 179 G HA2 0.194 4.153 3.960 -0.002 0.000 0.265 179 G HA3 0.194 4.153 3.960 -0.002 0.000 0.265 179 G C -0.463 174.442 174.900 0.008 0.000 1.237 179 G CA -0.128 44.999 45.100 0.045 0.000 0.946 179 G HN 0.135 nan 8.290 nan 0.000 0.522 180 T N 0.447 115.020 114.554 0.033 0.000 2.940 180 T HA 0.268 4.617 4.350 -0.002 0.000 0.309 180 T C -0.683 174.065 174.700 0.079 0.000 1.056 180 T CA -0.754 61.378 62.100 0.054 0.000 1.137 180 T CB 0.946 69.880 68.868 0.110 0.000 0.976 180 T HN 0.359 nan 8.240 nan 0.000 0.547 181 P HA 0.193 nan 4.420 nan 0.000 0.255 181 P C 0.791 178.090 177.300 -0.002 0.000 1.248 181 P CA 0.168 63.287 63.100 0.032 0.000 0.807 181 P CB 0.246 31.949 31.700 0.005 0.000 1.150 182 E N -0.338 119.836 120.200 -0.044 0.000 2.171 182 E HA -0.155 4.193 4.350 -0.002 0.000 0.197 182 E C 0.580 176.885 176.600 -0.493 0.000 0.997 182 E CA 1.199 57.424 56.400 -0.291 0.000 0.810 182 E CB -0.429 29.011 29.700 -0.435 0.000 0.738 182 E HN 0.398 nan 8.360 nan 0.000 0.467 183 F N -0.573 119.371 119.950 -0.010 0.000 2.678 183 F HA 0.148 4.674 4.527 -0.002 0.000 0.305 183 F C 0.315 176.109 175.800 -0.010 0.000 1.090 183 F CA -0.415 57.579 58.000 -0.010 0.000 1.272 183 F CB 0.764 39.758 39.000 -0.009 0.000 1.060 183 F HN -0.258 nan 8.300 nan 0.000 0.576 184 V N 1.525 121.498 119.914 0.097 0.000 2.530 184 V HA 0.489 4.607 4.120 -0.002 0.000 0.282 184 V C 0.698 176.809 176.094 0.027 0.000 1.048 184 V CA -1.219 61.118 62.300 0.062 0.000 0.997 184 V CB 0.661 32.512 31.823 0.046 0.000 0.987 184 V HN 0.205 nan 8.190 nan 0.000 0.477 185 A N 7.992 130.826 122.820 0.023 0.000 2.425 185 A HA 0.395 4.713 4.320 -0.002 0.000 0.242 185 A C -0.742 176.846 177.584 0.007 0.000 1.077 185 A CA -0.891 51.151 52.037 0.010 0.000 0.781 185 A CB -0.107 18.896 19.000 0.005 0.000 1.020 185 A HN 0.726 nan 8.150 nan 0.000 0.494 186 P HA -0.217 nan 4.420 nan 0.000 0.218 186 P C 1.055 178.365 177.300 0.017 0.000 1.148 186 P CA 1.632 64.735 63.100 0.005 0.000 0.822 186 P CB 0.024 31.723 31.700 -0.002 0.000 0.784 187 E N 0.378 120.588 120.200 0.017 0.000 2.204 187 E HA -0.124 4.225 4.350 -0.002 0.000 0.194 187 E C 2.103 178.740 176.600 0.062 0.000 0.989 187 E CA 0.911 57.331 56.400 0.034 0.000 0.824 187 E CB -1.038 28.673 29.700 0.018 0.000 0.756 187 E HN 0.310 nan 8.360 nan 0.000 0.477 188 I N 1.110 121.699 120.570 0.031 0.000 2.277 188 I HA -0.189 3.980 4.170 -0.002 0.000 0.243 188 I C 2.579 178.744 176.117 0.079 0.000 1.094 188 I CA 0.504 61.824 61.300 0.033 0.000 1.393 188 I CB -0.182 37.810 38.000 -0.013 0.000 1.078 188 I HN -0.081 nan 8.210 nan 0.000 0.417 189 V N 1.477 121.421 119.914 0.050 0.000 2.317 189 V HA -0.347 3.772 4.120 -0.002 0.000 0.251 189 V C 1.383 177.510 176.094 0.056 0.000 1.065 189 V CA 2.454 64.781 62.300 0.044 0.000 1.049 189 V CB -0.976 30.859 31.823 0.020 0.000 0.651 189 V HN 0.522 nan 8.190 nan 0.000 0.450 190 N N -1.848 116.887 118.700 0.059 0.000 2.270 190 N HA 0.078 4.817 4.740 -0.002 0.000 0.198 190 N C 0.119 175.668 175.510 0.066 0.000 1.117 190 N CA -0.276 52.800 53.050 0.043 0.000 0.845 190 N CB 0.121 38.621 38.487 0.022 0.000 0.980 190 N HN 0.546 nan 8.380 nan 0.000 0.486 191 Y N 2.669 122.957 120.300 -0.021 0.000 2.632 191 Y HA -0.017 4.532 4.550 -0.002 0.000 0.329 191 Y C -0.208 175.678 175.900 -0.024 0.000 1.174 191 Y CA 0.063 58.148 58.100 -0.025 0.000 1.469 191 Y CB 0.297 38.745 38.460 -0.020 0.000 1.242 191 Y HN 0.008 nan 8.280 nan 0.000 0.540 192 E N 8.487 128.290 120.200 -0.661 0.000 2.216 192 E HA 0.291 4.640 4.350 -0.002 0.000 0.260 192 E C -2.551 173.513 176.600 -0.893 0.000 0.880 192 E CA -2.040 53.979 56.400 -0.636 0.000 0.765 192 E CB 1.399 30.922 29.700 -0.296 0.000 1.174 192 E HN 0.523 nan 8.360 nan 0.000 0.417 193 P HA 0.197 nan 4.420 nan 0.000 0.274 193 P C 0.122 177.284 177.300 -0.230 0.000 1.231 193 P CA -0.390 62.410 63.100 -0.500 0.000 0.790 193 P CB 0.963 32.557 31.700 -0.177 0.000 0.951 194 L N 0.951 122.093 121.223 -0.135 0.000 2.456 194 L HA 0.473 4.812 4.340 -0.002 0.000 0.272 194 L C 1.345 178.287 176.870 0.119 0.000 1.189 194 L CA 0.470 55.278 54.840 -0.053 0.000 0.846 194 L CB -0.009 41.924 42.059 -0.211 0.000 1.111 194 L HN 0.645 nan 8.230 nan 0.000 0.475 195 G N 1.304 110.206 108.800 0.170 0.000 2.846 195 G HA2 0.370 4.328 3.960 -0.002 0.000 0.299 195 G HA3 0.370 4.328 3.960 -0.002 0.000 0.299 195 G C 0.351 175.243 174.900 -0.013 0.000 1.242 195 G CA -0.765 44.387 45.100 0.086 0.000 0.800 195 G HN 0.469 nan 8.290 nan 0.000 0.538 196 L N 0.102 121.207 121.223 -0.197 0.000 2.191 196 L HA -0.043 4.296 4.340 -0.002 0.000 0.212 196 L C 2.678 179.459 176.870 -0.148 0.000 1.103 196 L CA 1.344 55.928 54.840 -0.427 0.000 0.769 196 L CB -0.376 41.266 42.059 -0.694 0.000 0.908 196 L HN 0.538 nan 8.230 nan 0.000 0.438 197 E N 0.757 120.938 120.200 -0.031 0.000 2.160 197 E HA -0.214 4.134 4.350 -0.002 0.000 0.195 197 E C 2.298 178.979 176.600 0.135 0.000 0.991 197 E CA 1.265 57.703 56.400 0.063 0.000 0.810 197 E CB -0.362 29.366 29.700 0.046 0.000 0.742 197 E HN 0.480 nan 8.360 nan 0.000 0.466 198 A N 1.398 124.308 122.820 0.151 0.000 1.940 198 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 198 A C 1.634 179.373 177.584 0.258 0.000 1.176 198 A CA 1.880 54.042 52.037 0.209 0.000 0.631 198 A CB -0.463 18.736 19.000 0.332 0.000 0.814 198 A HN 0.109 nan 8.150 nan 0.000 0.446 199 D N -0.592 119.943 120.400 0.224 0.000 2.144 199 D HA -0.122 4.517 4.640 -0.002 0.000 0.199 199 D C 1.966 178.388 176.300 0.204 0.000 0.984 199 D CA 1.117 55.249 54.000 0.221 0.000 0.834 199 D CB -0.268 40.701 40.800 0.281 0.000 0.955 199 D HN 0.282 nan 8.370 nan 0.000 0.465 200 M N -0.453 119.277 119.600 0.217 0.000 2.117 200 M HA -0.131 4.348 4.480 -0.002 0.000 0.262 200 M C 2.137 178.517 176.300 0.133 0.000 1.065 200 M CA 0.791 56.180 55.300 0.149 0.000 1.114 200 M CB -1.331 31.348 32.600 0.133 0.000 1.361 200 M HN 0.320 nan 8.290 nan 0.000 0.408 201 W N 1.464 122.774 121.300 0.017 0.000 2.335 201 W HA -0.197 4.462 4.660 -0.001 0.000 0.311 201 W C 2.033 178.560 176.519 0.012 0.000 1.213 201 W CA 1.997 59.340 57.345 -0.003 0.000 1.274 201 W CB -0.645 28.807 29.460 -0.013 0.000 1.148 201 W HN 0.220 nan 8.180 nan 0.000 0.498 202 S N 1.249 117.144 115.700 0.325 0.000 2.383 202 S HA -0.205 4.264 4.470 -0.002 0.000 0.229 202 S C 1.840 176.485 174.600 0.074 0.000 1.030 202 S CA 1.783 60.112 58.200 0.215 0.000 1.002 202 S CB -0.531 62.791 63.200 0.204 0.000 0.829 202 S HN 0.283 nan 8.310 nan 0.000 0.467 203 I N 1.399 122.008 120.570 0.064 0.000 2.286 203 I HA -0.136 4.033 4.170 -0.002 0.000 0.248 203 I C 2.659 178.806 176.117 0.051 0.000 1.115 203 I CA 1.080 62.423 61.300 0.071 0.000 1.392 203 I CB -0.786 37.268 38.000 0.090 0.000 1.065 203 I HN 0.364 nan 8.210 nan 0.000 0.418 204 G N 0.499 109.247 108.800 -0.086 0.000 2.418 204 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.217 204 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.217 204 G C 1.692 176.509 174.900 -0.138 0.000 1.158 204 G CA 0.935 45.933 45.100 -0.169 0.000 0.771 204 G HN 0.253 nan 8.290 nan 0.000 0.545 205 V N 1.080 120.876 119.914 -0.198 0.000 2.358 205 V HA -0.110 4.008 4.120 -0.002 0.000 0.246 205 V C 2.768 178.889 176.094 0.044 0.000 1.047 205 V CA 1.373 63.599 62.300 -0.125 0.000 1.035 205 V CB -0.395 31.393 31.823 -0.058 0.000 0.658 205 V HN 0.378 nan 8.190 nan 0.000 0.452 206 I N 0.243 120.855 120.570 0.071 0.000 2.208 206 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 206 I C 2.561 178.772 176.117 0.157 0.000 1.097 206 I CA 1.971 63.334 61.300 0.105 0.000 1.363 206 I CB -0.656 37.396 38.000 0.087 0.000 1.051 206 I HN 0.335 nan 8.210 nan 0.000 0.413 207 T N -0.201 114.476 114.554 0.205 0.000 2.708 207 T HA -0.269 4.079 4.350 -0.002 0.000 0.266 207 T C 1.763 176.627 174.700 0.273 0.000 1.037 207 T CA 1.619 63.889 62.100 0.283 0.000 1.146 207 T CB -0.569 68.542 68.868 0.406 0.000 0.865 207 T HN 0.363 nan 8.240 nan 0.000 0.435 208 Y N 1.139 121.510 120.300 0.118 0.000 2.081 208 Y HA -0.171 4.379 4.550 -0.001 0.000 0.280 208 Y C 2.257 178.255 175.900 0.164 0.000 1.163 208 Y CA 1.315 59.522 58.100 0.179 0.000 1.135 208 Y CB -0.295 38.166 38.460 0.001 0.000 0.970 208 Y HN 0.147 nan 8.280 nan 0.000 0.498 209 I N -0.426 120.351 120.570 0.345 0.000 2.394 209 I HA -0.292 3.876 4.170 -0.002 0.000 0.251 209 I C 1.998 178.152 176.117 0.061 0.000 1.136 209 I CA 1.034 62.443 61.300 0.181 0.000 1.425 209 I CB -0.137 37.946 38.000 0.138 0.000 1.079 209 I HN 0.338 nan 8.210 nan 0.000 0.425 210 L N 0.040 121.318 121.223 0.091 0.000 2.046 210 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 210 L C 2.347 179.243 176.870 0.044 0.000 1.077 210 L CA 1.269 56.151 54.840 0.070 0.000 0.747 210 L CB -0.448 41.684 42.059 0.122 0.000 0.896 210 L HN 0.285 nan 8.230 nan 0.000 0.432 211 L N -0.998 120.249 121.223 0.040 0.000 2.291 211 L HA -0.095 4.244 4.340 -0.002 0.000 0.214 211 L C 2.307 179.019 176.870 -0.263 0.000 1.120 211 L CA 1.217 56.030 54.840 -0.045 0.000 0.799 211 L CB -0.260 41.812 42.059 0.023 0.000 0.925 211 L HN 0.386 nan 8.230 nan 0.000 0.446 212 S N -2.625 112.876 115.700 -0.332 0.000 2.663 212 S HA 0.245 4.714 4.470 -0.002 0.000 0.247 212 S C 1.548 175.915 174.600 -0.390 0.000 1.074 212 S CA 0.436 58.320 58.200 -0.527 0.000 0.955 212 S CB 1.020 63.705 63.200 -0.859 0.000 0.901 212 S HN 0.342 nan 8.310 nan 0.000 0.505 213 G N 1.584 110.238 108.800 -0.243 0.000 2.189 213 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.267 213 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.267 213 G C 0.235 174.996 174.900 -0.231 0.000 0.975 213 G CA 0.169 45.150 45.100 -0.199 0.000 0.644 213 G HN 1.450 nan 8.290 nan 0.000 0.537 214 A N -0.058 122.574 122.820 -0.315 0.000 2.292 214 A HA 0.793 5.112 4.320 -0.002 0.000 0.319 214 A C 0.477 178.115 177.584 0.090 0.000 1.206 214 A CA 0.741 52.640 52.037 -0.229 0.000 0.835 214 A CB 1.248 19.913 19.000 -0.559 0.000 1.164 214 A HN 1.306 nan 8.150 nan 0.000 0.505 215 S N 3.259 118.982 115.700 0.039 0.000 2.474 215 S HA 0.383 4.852 4.470 -0.002 0.000 0.276 215 S C -0.993 173.524 174.600 -0.139 0.000 1.227 215 S CA -1.367 56.837 58.200 0.007 0.000 1.050 215 S CB 0.546 63.767 63.200 0.034 0.000 0.939 215 S HN 0.587 nan 8.310 nan 0.000 0.490 216 P HA -0.004 nan 4.420 nan 0.000 0.219 216 P C 0.416 177.219 177.300 -0.828 0.000 1.150 216 P CA 1.145 63.607 63.100 -1.063 0.000 0.814 216 P CB 0.016 30.468 31.700 -2.080 0.000 0.787 217 F N -1.551 118.314 119.950 -0.141 0.000 2.682 217 F HA 0.253 4.779 4.527 -0.002 0.000 0.308 217 F C 1.056 176.859 175.800 0.006 0.000 1.093 217 F CA -0.879 57.102 58.000 -0.031 0.000 1.244 217 F CB -0.520 38.486 39.000 0.010 0.000 1.052 217 F HN -0.206 nan 8.300 nan 0.000 0.573 218 L N 1.386 122.681 121.223 0.120 0.000 2.513 218 L HA 0.469 4.807 4.340 -0.002 0.000 0.272 218 L C 0.571 177.496 176.870 0.092 0.000 1.187 218 L CA 0.141 55.043 54.840 0.104 0.000 0.895 218 L CB -0.120 41.984 42.059 0.075 0.000 1.147 218 L HN 0.154 nan 8.230 nan 0.000 0.483 219 G N 3.414 112.266 108.800 0.086 0.000 2.705 219 G HA2 0.300 4.258 3.960 -0.002 0.000 0.299 219 G HA3 0.300 4.258 3.960 -0.002 0.000 0.299 219 G C 0.229 175.163 174.900 0.056 0.000 1.315 219 G CA -0.343 44.798 45.100 0.070 0.000 1.045 219 G HN 0.726 nan 8.290 nan 0.000 0.517 220 E N -1.144 119.084 120.200 0.047 0.000 2.274 220 E HA -0.004 4.345 4.350 -0.002 0.000 0.194 220 E C 0.939 177.559 176.600 0.034 0.000 0.996 220 E CA 1.139 57.563 56.400 0.040 0.000 0.840 220 E CB 0.144 29.865 29.700 0.035 0.000 0.772 220 E HN 0.518 nan 8.360 nan 0.000 0.491 221 T N -3.254 111.320 114.554 0.033 0.000 2.907 221 T HA 0.176 4.525 4.350 -0.002 0.000 0.292 221 T C 0.548 175.264 174.700 0.027 0.000 1.043 221 T CA -0.786 61.330 62.100 0.026 0.000 1.003 221 T CB 2.211 71.091 68.868 0.020 0.000 1.084 221 T HN -0.222 nan 8.240 nan 0.000 0.483 222 K N 0.667 121.080 120.400 0.021 0.000 2.074 222 K HA -0.220 4.099 4.320 -0.002 0.000 0.209 222 K C 2.257 178.865 176.600 0.013 0.000 1.048 222 K CA 2.383 58.681 56.287 0.018 0.000 0.926 222 K CB -1.177 31.329 32.500 0.010 0.000 0.713 222 K HN 0.796 nan 8.250 nan 0.000 0.444 223 Q N 0.729 120.534 119.800 0.009 0.000 2.124 223 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 223 Q C 2.025 178.032 176.000 0.011 0.000 0.977 223 Q CA 2.399 58.204 55.803 0.004 0.000 0.850 223 Q CB -0.303 28.436 28.738 0.002 0.000 0.901 223 Q HN 0.754 nan 8.270 nan 0.000 0.429 224 E N -1.165 119.049 120.200 0.023 0.000 2.077 224 E HA -0.147 4.201 4.350 -0.002 0.000 0.193 224 E C 1.872 178.502 176.600 0.050 0.000 0.989 224 E CA 1.581 58.002 56.400 0.035 0.000 0.800 224 E CB -0.031 29.693 29.700 0.041 0.000 0.746 224 E HN 0.405 nan 8.360 nan 0.000 0.452 225 T N 1.746 116.332 114.554 0.054 0.000 2.684 225 T HA -0.157 4.191 4.350 -0.002 0.000 0.267 225 T C 1.978 176.700 174.700 0.038 0.000 1.036 225 T CA 0.957 63.103 62.100 0.076 0.000 1.148 225 T CB -0.262 68.650 68.868 0.074 0.000 0.863 225 T HN 0.096 nan 8.240 nan 0.000 0.436 226 L N 0.700 121.923 121.223 0.000 0.000 2.046 226 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 226 L C 2.949 179.784 176.870 -0.057 0.000 1.077 226 L CA 1.290 56.102 54.840 -0.046 0.000 0.747 226 L CB -1.288 40.743 42.059 -0.046 0.000 0.896 226 L HN 0.288 nan 8.230 nan 0.000 0.432 227 T N -0.418 114.123 114.554 -0.021 0.000 2.746 227 T HA -0.134 4.214 4.350 -0.002 0.000 0.267 227 T C 1.726 176.429 174.700 0.005 0.000 1.039 227 T CA 1.419 63.512 62.100 -0.013 0.000 1.142 227 T CB -0.254 68.618 68.868 0.006 0.000 0.866 227 T HN 0.305 nan 8.240 nan 0.000 0.444 228 N N 1.101 119.833 118.700 0.052 0.000 2.120 228 N HA 0.045 4.784 4.740 -0.002 0.000 0.188 228 N C 1.888 177.422 175.510 0.040 0.000 1.024 228 N CA 0.845 53.981 53.050 0.144 0.000 0.852 228 N CB -0.429 38.222 38.487 0.273 0.000 1.003 228 N HN 0.391 nan 8.380 nan 0.000 0.424 229 I N 0.842 121.298 120.570 -0.189 0.000 2.142 229 I HA -0.246 3.923 4.170 -0.002 0.000 0.240 229 I C 2.021 177.910 176.117 -0.381 0.000 1.078 229 I CA 0.961 61.914 61.300 -0.578 0.000 1.343 229 I CB -0.301 37.420 38.000 -0.464 0.000 1.046 229 I HN 0.033 nan 8.210 nan 0.000 0.405 230 S N 0.817 116.373 115.700 -0.239 0.000 2.383 230 S HA -0.164 4.304 4.470 -0.002 0.000 0.229 230 S C 2.001 176.543 174.600 -0.096 0.000 1.030 230 S CA 1.432 59.522 58.200 -0.185 0.000 1.002 230 S CB -0.355 62.768 63.200 -0.129 0.000 0.829 230 S HN 0.568 nan 8.310 nan 0.000 0.467 231 A N 0.528 123.329 122.820 -0.031 0.000 2.251 231 A HA 0.411 4.730 4.320 -0.002 0.000 0.209 231 A C 1.007 178.661 177.584 0.117 0.000 1.187 231 A CA 0.048 52.107 52.037 0.036 0.000 0.823 231 A CB -0.363 18.668 19.000 0.051 0.000 0.846 231 A HN 0.520 nan 8.150 nan 0.000 0.486 232 V N 0.207 120.219 119.914 0.164 0.000 5.479 232 V HA -0.226 3.893 4.120 -0.002 0.000 0.289 232 V C 0.157 176.567 176.094 0.527 0.000 0.595 232 V CA 1.089 63.648 62.300 0.433 0.000 0.649 232 V CB -2.551 29.520 31.823 0.412 0.000 0.390 232 V HN 0.830 nan 8.190 nan 0.000 0.974 233 N N 2.181 121.179 118.700 0.496 0.000 2.602 233 N HA 0.513 5.252 4.740 -0.002 0.000 0.238 233 N C -0.662 175.038 175.510 0.317 0.000 1.084 233 N CA -0.288 52.947 53.050 0.309 0.000 0.952 233 N CB 0.282 38.889 38.487 0.200 0.000 1.244 233 N HN 0.782 nan 8.380 nan 0.000 0.512 234 Y N 0.168 120.427 120.300 -0.069 0.000 2.655 234 Y HA 0.655 5.204 4.550 -0.002 0.000 0.336 234 Y C -1.503 174.214 175.900 -0.305 0.000 1.154 234 Y CA -1.199 56.688 58.100 -0.355 0.000 1.055 234 Y CB 1.165 39.094 38.460 -0.886 0.000 1.295 234 Y HN 0.242 nan 8.280 nan 0.000 0.465 235 D N 0.199 120.336 120.400 -0.438 0.000 2.664 235 D HA 0.294 4.933 4.640 -0.002 0.000 0.292 235 D C -1.714 174.375 176.300 -0.351 0.000 1.214 235 D CA -0.765 52.923 54.000 -0.520 0.000 0.932 235 D CB 1.088 41.751 40.800 -0.228 0.000 1.420 235 D HN 0.435 nan 8.370 nan 0.000 0.471 236 F N 0.926 120.791 119.950 -0.142 0.000 2.395 236 F HA 0.192 4.719 4.527 -0.001 0.000 0.347 236 F C 0.784 176.612 175.800 0.046 0.000 1.157 236 F CA -0.857 56.948 58.000 -0.325 0.000 1.272 236 F CB -0.022 38.668 39.000 -0.516 0.000 1.607 236 F HN 0.136 nan 8.300 nan 0.000 0.571 237 D N 2.334 122.964 120.400 0.384 0.000 2.531 237 D HA -0.096 4.543 4.640 -0.002 0.000 0.239 237 D C 1.293 177.754 176.300 0.268 0.000 1.144 237 D CA 0.468 54.645 54.000 0.295 0.000 0.869 237 D CB 0.926 41.904 40.800 0.297 0.000 1.160 237 D HN 0.433 nan 8.370 nan 0.000 0.484 238 E N 3.035 123.300 120.200 0.108 0.000 2.267 238 E HA -0.222 4.127 4.350 -0.002 0.000 0.197 238 E C 1.441 177.999 176.600 -0.070 0.000 0.998 238 E CA 0.550 56.980 56.400 0.049 0.000 0.830 238 E CB 0.080 29.788 29.700 0.014 0.000 0.751 238 E HN 0.702 nan 8.360 nan 0.000 0.491 239 E N -0.475 119.576 120.200 -0.248 0.000 2.160 239 E HA -0.206 4.142 4.350 -0.002 0.000 0.195 239 E C 0.990 177.277 176.600 -0.522 0.000 0.991 239 E CA 1.247 57.349 56.400 -0.497 0.000 0.810 239 E CB 0.091 29.261 29.700 -0.883 0.000 0.742 239 E HN 0.327 nan 8.360 nan 0.000 0.466 240 Y N -2.783 117.495 120.300 -0.036 0.000 2.581 240 Y HA 0.199 4.748 4.550 -0.002 0.000 0.271 240 Y C 0.985 176.640 175.900 -0.408 0.000 1.100 240 Y CA -0.197 57.735 58.100 -0.280 0.000 1.281 240 Y CB 0.274 38.436 38.460 -0.496 0.000 1.237 240 Y HN -0.041 nan 8.280 nan 0.000 0.514 241 F N -0.085 119.918 119.950 0.087 0.000 2.654 241 F HA 0.174 4.700 4.527 -0.002 0.000 0.303 241 F C 2.049 177.840 175.800 -0.016 0.000 1.099 241 F CA -0.019 57.997 58.000 0.026 0.000 1.270 241 F CB -0.016 39.018 39.000 0.056 0.000 1.024 241 F HN -0.009 nan 8.300 nan 0.000 0.548 242 S N -0.181 115.580 115.700 0.102 0.000 2.400 242 S HA -0.179 4.290 4.470 -0.002 0.000 0.232 242 S C 1.396 176.016 174.600 0.033 0.000 1.025 242 S CA 1.472 59.704 58.200 0.054 0.000 0.993 242 S CB -0.254 62.954 63.200 0.014 0.000 0.808 242 S HN 0.340 nan 8.310 nan 0.000 0.478 243 N N 1.085 119.799 118.700 0.023 0.000 2.214 243 N HA 0.182 4.921 4.740 -0.002 0.000 0.214 243 N C -0.685 174.835 175.510 0.017 0.000 1.132 243 N CA 0.135 53.193 53.050 0.012 0.000 0.856 243 N CB 0.658 39.146 38.487 0.003 0.000 1.020 243 N HN 0.364 nan 8.380 nan 0.000 0.509 244 T N 1.130 115.705 114.554 0.034 0.000 2.884 244 T HA 0.120 4.469 4.350 -0.002 0.000 0.298 244 T C 0.874 175.553 174.700 -0.035 0.000 0.998 244 T CA -0.339 61.776 62.100 0.024 0.000 1.124 244 T CB 0.901 69.841 68.868 0.120 0.000 0.931 244 T HN 0.213 nan 8.240 nan 0.000 0.531 245 S N 2.948 118.627 115.700 -0.034 0.000 2.573 245 S HA 0.060 4.529 4.470 -0.002 0.000 0.277 245 S C 1.241 175.763 174.600 -0.130 0.000 1.346 245 S CA -0.601 57.574 58.200 -0.043 0.000 1.034 245 S CB 0.675 63.898 63.200 0.039 0.000 0.879 245 S HN 0.624 nan 8.310 nan 0.000 0.528 246 E N 1.485 121.633 120.200 -0.087 0.000 2.110 246 E HA -0.086 4.263 4.350 -0.002 0.000 0.193 246 E C 1.859 178.399 176.600 -0.099 0.000 0.988 246 E CA 0.993 57.329 56.400 -0.107 0.000 0.804 246 E CB -0.463 29.207 29.700 -0.050 0.000 0.745 246 E HN 0.739 nan 8.360 nan 0.000 0.458 247 L N 0.342 121.543 121.223 -0.036 0.000 2.046 247 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 247 L C 2.487 179.217 176.870 -0.232 0.000 1.077 247 L CA 1.161 56.034 54.840 0.054 0.000 0.747 247 L CB -0.433 41.765 42.059 0.231 0.000 0.896 247 L HN 0.070 nan 8.230 nan 0.000 0.432 248 A N -0.052 122.356 122.820 -0.686 0.000 1.898 248 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 248 A C 2.304 179.475 177.584 -0.688 0.000 1.181 248 A CA 1.562 52.782 52.037 -1.362 0.000 0.620 248 A CB -0.306 18.006 19.000 -1.147 0.000 0.819 248 A HN 0.306 nan 8.150 nan 0.000 0.442 249 K N -0.641 119.439 120.400 -0.533 0.000 2.057 249 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 249 K C 1.806 178.275 176.600 -0.217 0.000 1.049 249 K CA 1.554 57.474 56.287 -0.610 0.000 0.931 249 K CB -0.249 31.716 32.500 -0.893 0.000 0.714 249 K HN 0.556 nan 8.250 nan 0.000 0.440 250 D N 0.401 120.739 120.400 -0.104 0.000 2.117 250 D HA -0.190 4.449 4.640 -0.002 0.000 0.197 250 D C 1.684 178.038 176.300 0.090 0.000 0.987 250 D CA 0.855 54.898 54.000 0.071 0.000 0.829 250 D CB -0.058 40.857 40.800 0.191 0.000 0.961 250 D HN 0.117 nan 8.370 nan 0.000 0.460 251 F N 0.714 120.518 119.950 -0.242 0.000 2.095 251 F HA -0.137 4.390 4.527 -0.001 0.000 0.298 251 F C 1.985 177.671 175.800 -0.190 0.000 1.104 251 F CA 1.485 59.201 58.000 -0.473 0.000 1.232 251 F CB -0.243 38.391 39.000 -0.610 0.000 0.987 251 F HN 0.019 nan 8.300 nan 0.000 0.475 252 I N -0.089 120.462 120.570 -0.031 0.000 2.202 252 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 252 I C 2.558 178.671 176.117 -0.007 0.000 1.091 252 I CA 1.219 62.517 61.300 -0.003 0.000 1.368 252 I CB -0.499 37.642 38.000 0.234 0.000 1.058 252 I HN 0.048 nan 8.210 nan 0.000 0.410 253 R N 0.551 121.132 120.500 0.134 0.000 2.096 253 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 253 R C 2.287 178.617 176.300 0.050 0.000 1.127 253 R CA 1.192 57.390 56.100 0.163 0.000 0.968 253 R CB -0.265 30.153 30.300 0.195 0.000 0.861 253 R HN 0.351 nan 8.270 nan 0.000 0.440 254 R N 0.184 120.678 120.500 -0.009 0.000 2.280 254 R HA 0.014 4.353 4.340 -0.002 0.000 0.207 254 R C 1.812 178.063 176.300 -0.082 0.000 1.043 254 R CA 0.612 56.699 56.100 -0.021 0.000 1.006 254 R CB 0.106 30.413 30.300 0.012 0.000 0.885 254 R HN 0.226 nan 8.270 nan 0.000 0.467 255 L N -0.244 120.875 121.223 -0.175 0.000 2.388 255 L HA 0.106 4.445 4.340 -0.002 0.000 0.209 255 L C 0.784 177.550 176.870 -0.174 0.000 1.061 255 L CA 0.194 54.923 54.840 -0.185 0.000 0.834 255 L CB 0.195 42.062 42.059 -0.319 0.000 1.029 255 L HN 0.063 nan 8.230 nan 0.000 0.473 256 L N 2.082 123.133 121.223 -0.287 0.000 2.480 256 L HA 0.202 4.541 4.340 -0.002 0.000 0.243 256 L C -0.895 175.984 176.870 0.014 0.000 1.315 256 L CA -0.256 54.281 54.840 -0.504 0.000 1.231 256 L CB -0.202 41.413 42.059 -0.740 0.000 1.444 256 L HN -0.060 nan 8.230 nan 0.000 0.409 257 V N 1.005 121.068 119.914 0.249 0.000 2.487 257 V HA 0.171 4.290 4.120 -0.002 0.000 0.298 257 V C 0.924 177.225 176.094 0.345 0.000 1.028 257 V CA -0.833 61.626 62.300 0.265 0.000 0.860 257 V CB 2.171 34.085 31.823 0.152 0.000 0.991 257 V HN 0.407 nan 8.190 nan 0.000 0.427 258 K N 3.012 123.555 120.400 0.237 0.000 2.009 258 K HA -0.144 4.175 4.320 -0.002 0.000 0.210 258 K C 0.916 177.530 176.600 0.023 0.000 1.049 258 K CA 1.613 57.956 56.287 0.094 0.000 0.929 258 K CB -0.098 32.433 32.500 0.052 0.000 0.714 258 K HN 0.743 nan 8.250 nan 0.000 0.440 259 D N 0.203 120.629 120.400 0.042 0.000 2.346 259 D HA 0.047 4.686 4.640 -0.002 0.000 0.260 259 D C -1.891 174.426 176.300 0.028 0.000 1.252 259 D CA -2.170 51.839 54.000 0.014 0.000 0.895 259 D CB 1.246 42.056 40.800 0.018 0.000 1.097 259 D HN 0.017 nan 8.370 nan 0.000 0.489 260 P HA -0.147 nan 4.420 nan 0.000 0.216 260 P C 0.811 178.125 177.300 0.024 0.000 1.150 260 P CA 1.322 64.433 63.100 0.018 0.000 0.837 260 P CB 0.209 31.897 31.700 -0.020 0.000 0.786 261 K N -0.852 119.552 120.400 0.007 0.000 2.442 261 K HA -0.028 4.291 4.320 -0.002 0.000 0.198 261 K C 1.606 178.220 176.600 0.024 0.000 1.042 261 K CA 0.674 56.967 56.287 0.009 0.000 0.958 261 K CB -0.047 32.452 32.500 -0.002 0.000 0.766 261 K HN 0.039 nan 8.250 nan 0.000 0.474 262 R N 0.639 121.160 120.500 0.035 0.000 2.362 262 R HA 0.140 4.479 4.340 -0.002 0.000 0.227 262 R C 0.311 176.643 176.300 0.054 0.000 0.905 262 R CA 0.052 56.178 56.100 0.044 0.000 1.067 262 R CB 0.187 30.514 30.300 0.046 0.000 1.078 262 R HN 0.101 nan 8.270 nan 0.000 0.516 263 R N 0.528 121.065 120.500 0.062 0.000 2.539 263 R HA 0.239 4.578 4.340 -0.002 0.000 0.275 263 R C 0.459 176.788 176.300 0.048 0.000 1.077 263 R CA -0.199 55.938 56.100 0.062 0.000 1.097 263 R CB 0.642 30.995 30.300 0.089 0.000 1.018 263 R HN -0.079 nan 8.270 nan 0.000 0.483 264 M N 2.103 121.718 119.600 0.027 0.000 2.251 264 M HA -0.049 4.430 4.480 -0.002 0.000 0.343 264 M C 0.806 177.139 176.300 0.054 0.000 1.245 264 M CA 0.678 55.999 55.300 0.035 0.000 1.061 264 M CB 0.409 33.008 32.600 -0.003 0.000 1.723 264 M HN 0.715 nan 8.290 nan 0.000 0.449 265 T N -0.219 114.382 114.554 0.078 0.000 2.788 265 T HA 0.176 4.525 4.350 -0.002 0.000 0.287 265 T C 0.971 175.751 174.700 0.133 0.000 1.007 265 T CA -0.883 61.279 62.100 0.103 0.000 1.005 265 T CB 0.939 69.864 68.868 0.095 0.000 1.012 265 T HN 0.605 nan 8.240 nan 0.000 0.530 266 I N 1.335 122.012 120.570 0.177 0.000 2.226 266 I HA 0.008 4.177 4.170 -0.002 0.000 0.245 266 I C 2.587 178.832 176.117 0.215 0.000 1.100 266 I CA 1.792 63.203 61.300 0.185 0.000 1.374 266 I CB -1.248 36.853 38.000 0.168 0.000 1.057 266 I HN 0.867 nan 8.210 nan 0.000 0.413 267 A N -0.419 122.532 122.820 0.217 0.000 1.883 267 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 267 A C 2.250 179.932 177.584 0.163 0.000 1.186 267 A CA 1.994 54.154 52.037 0.205 0.000 0.624 267 A CB -0.781 18.325 19.000 0.177 0.000 0.822 267 A HN 0.622 nan 8.150 nan 0.000 0.444 268 Q N 0.017 119.906 119.800 0.149 0.000 2.124 268 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 268 Q C 2.487 178.614 176.000 0.212 0.000 0.977 268 Q CA 1.905 57.799 55.803 0.153 0.000 0.850 268 Q CB -0.296 28.517 28.738 0.125 0.000 0.901 268 Q HN 0.877 nan 8.270 nan 0.000 0.429 269 S N 0.711 116.537 115.700 0.211 0.000 2.368 269 S HA -0.133 4.336 4.470 -0.002 0.000 0.225 269 S C 1.926 176.754 174.600 0.379 0.000 1.030 269 S CA 0.874 59.260 58.200 0.311 0.000 0.999 269 S CB -0.483 62.856 63.200 0.232 0.000 0.844 269 S HN 0.310 nan 8.310 nan 0.000 0.459 270 L N 0.824 122.194 121.223 0.244 0.000 2.275 270 L HA 0.061 4.400 4.340 -0.002 0.000 0.215 270 L C 2.382 179.343 176.870 0.152 0.000 1.119 270 L CA 1.024 55.964 54.840 0.167 0.000 0.790 270 L CB -0.322 41.791 42.059 0.091 0.000 0.919 270 L HN 0.284 nan 8.230 nan 0.000 0.443 271 E N -1.787 118.518 120.200 0.175 0.000 2.479 271 E HA 0.013 4.362 4.350 -0.002 0.000 0.193 271 E C 0.458 177.165 176.600 0.179 0.000 1.049 271 E CA 0.048 56.532 56.400 0.140 0.000 0.870 271 E CB -0.140 29.624 29.700 0.107 0.000 0.944 271 E HN 0.325 nan 8.360 nan 0.000 0.492 272 H N 0.833 120.017 119.070 0.190 0.000 2.928 272 H HA 0.046 4.601 4.556 -0.002 0.000 0.338 272 H C 0.945 176.386 175.328 0.189 0.000 1.047 272 H CA 0.463 56.656 56.048 0.241 0.000 1.435 272 H CB 1.048 31.081 29.762 0.451 0.000 1.428 272 H HN -0.102 nan 8.280 nan 0.000 0.590 273 S N 3.874 119.557 115.700 -0.028 0.000 2.402 273 S HA -0.202 4.267 4.470 -0.002 0.000 0.233 273 S C 1.737 176.493 174.600 0.260 0.000 1.030 273 S CA 1.217 59.465 58.200 0.080 0.000 1.003 273 S CB -0.281 62.907 63.200 -0.020 0.000 0.813 273 S HN 0.801 nan 8.310 nan 0.000 0.477 274 W N 2.011 123.512 121.300 0.336 0.000 2.388 274 W HA -0.009 4.649 4.660 -0.003 0.000 0.294 274 W C 1.575 178.077 176.519 -0.029 0.000 1.212 274 W CA 0.702 58.121 57.345 0.123 0.000 1.271 274 W CB -0.223 29.263 29.460 0.043 0.000 1.126 274 W HN 0.152 nan 8.180 nan 0.000 0.535 275 I N 0.435 121.000 120.570 -0.008 0.000 2.400 275 I HA -0.181 3.987 4.170 -0.002 0.000 0.248 275 I C 2.164 178.210 176.117 -0.117 0.000 1.109 275 I CA 1.154 62.331 61.300 -0.205 0.000 1.425 275 I CB -1.307 36.655 38.000 -0.064 0.000 1.094 275 I HN -0.102 nan 8.210 nan 0.000 0.425 276 K N 1.584 121.980 120.400 -0.005 0.000 2.152 276 K HA -0.025 4.294 4.320 -0.002 0.000 0.206 276 K C 1.039 177.612 176.600 -0.045 0.000 1.048 276 K CA 0.514 56.793 56.287 -0.013 0.000 0.933 276 K CB -0.545 31.969 32.500 0.023 0.000 0.721 276 K HN 0.272 nan 8.250 nan 0.000 0.447 277 A N 2.585 125.372 122.820 -0.054 0.000 2.584 277 A HA -0.017 4.302 4.320 -0.002 0.000 0.239 277 A C 0.395 177.928 177.584 -0.084 0.000 1.043 277 A CA 0.086 52.089 52.037 -0.058 0.000 0.756 277 A CB -0.228 18.739 19.000 -0.056 0.000 0.963 277 A HN 0.131 nan 8.150 nan 0.000 0.511 278 I N 3.000 123.536 120.570 -0.056 0.000 2.517 278 I HA 0.167 4.336 4.170 -0.002 0.000 0.285 278 I C 0.909 176.987 176.117 -0.065 0.000 1.106 278 I CA 0.897 62.162 61.300 -0.058 0.000 1.402 278 I CB -0.104 37.873 38.000 -0.039 0.000 1.399 278 I HN 0.729 nan 8.210 nan 0.000 0.535 279 R N 4.115 124.567 120.500 -0.081 0.000 2.837 279 R HA 0.692 5.031 4.340 -0.002 0.000 0.271 279 R C -0.044 176.213 176.300 -0.072 0.000 0.993 279 R CA -0.903 55.147 56.100 -0.082 0.000 0.931 279 R CB 1.390 31.619 30.300 -0.119 0.000 1.206 279 R HN 0.667 nan 8.270 nan 0.000 0.474 280 R N 0.832 121.296 120.500 -0.061 0.000 2.438 280 R HA 0.517 4.856 4.340 -0.002 0.000 0.287 280 R C 0.328 176.588 176.300 -0.068 0.000 1.077 280 R CA 0.209 56.276 56.100 -0.055 0.000 1.034 280 R CB -0.356 29.919 30.300 -0.041 0.000 0.993 280 R HN 0.781 nan 8.270 nan 0.000 0.459 281 R N 2.540 122.999 120.500 -0.068 0.000 2.623 281 R HA 0.121 4.460 4.340 -0.002 0.000 0.271 281 R C -0.000 176.261 176.300 -0.065 0.000 1.043 281 R CA 0.003 56.056 56.100 -0.078 0.000 1.083 281 R CB -0.364 29.892 30.300 -0.073 0.000 0.974 281 R HN 0.932 nan 8.270 nan 0.000 0.436 282 N N 0.898 119.555 118.700 -0.071 0.000 2.530 282 N HA 0.264 5.003 4.740 -0.002 0.000 0.273 282 N C 0.305 175.794 175.510 -0.035 0.000 1.173 282 N CA 0.170 53.192 53.050 -0.048 0.000 0.967 282 N CB 1.710 40.172 38.487 -0.042 0.000 1.109 282 N HN 0.658 nan 8.380 nan 0.000 0.453 283 V N -1.325 118.576 119.914 -0.022 0.000 2.973 283 V HA 0.839 4.958 4.120 -0.002 0.000 0.314 283 V C 0.841 176.931 176.094 -0.006 0.000 1.066 283 V CA -0.874 61.417 62.300 -0.016 0.000 1.021 283 V CB 1.035 32.849 31.823 -0.015 0.000 1.076 283 V HN 0.764 nan 8.190 nan 0.000 0.462 284 R N 0.000 120.498 120.500 -0.003 0.000 2.786 284 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 284 R CA 0.000 56.102 56.100 0.004 0.000 0.921 284 R CB 0.000 30.303 30.300 0.005 0.000 0.687 284 R HN 0.000 nan 8.270 nan 0.000 0.535