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 1g2v_1_C DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 0.000 176.610 176.600 0.016 0.000 0.988 2 K CA 0.000 56.289 56.287 0.004 0.000 0.838 2 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 3 R N 3.406 123.927 120.500 0.036 0.000 2.445 3 R HA 0.487 4.826 4.340 -0.000 0.000 0.308 3 R C -0.689 175.640 176.300 0.047 0.000 0.961 3 R CA -0.808 55.329 56.100 0.063 0.000 0.862 3 R CB 1.082 31.454 30.300 0.120 0.000 1.144 3 R HN 0.600 nan 8.270 nan 0.000 0.447 4 K N 1.392 121.822 120.400 0.051 0.000 2.098 4 K HA 0.431 4.751 4.320 -0.000 0.000 0.258 4 K C -0.144 176.564 176.600 0.180 0.000 0.973 4 K CA -0.707 55.631 56.287 0.085 0.000 0.898 4 K CB 1.989 34.458 32.500 -0.052 0.000 1.057 4 K HN 0.720 nan 8.250 nan 0.000 0.447 5 G N 1.433 110.362 108.800 0.215 0.000 2.498 5 G HA2 0.703 4.663 3.960 -0.000 0.000 0.312 5 G HA3 0.703 4.663 3.960 -0.000 0.000 0.312 5 G C -0.875 174.054 174.900 0.048 0.000 1.230 5 G CA -0.692 44.473 45.100 0.109 0.000 0.968 5 G HN 0.461 nan 8.290 nan 0.000 0.481 6 I N 0.628 121.174 120.570 -0.039 0.000 2.533 6 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 6 I C -0.798 175.243 176.117 -0.127 0.000 1.056 6 I CA -0.652 60.551 61.300 -0.161 0.000 1.057 6 I CB 2.502 40.378 38.000 -0.207 0.000 1.240 6 I HN 0.193 nan 8.210 nan 0.000 0.423 7 I N 6.399 126.870 120.570 -0.165 0.000 2.355 7 I HA 0.249 4.418 4.170 -0.000 0.000 0.288 7 I C -0.698 175.335 176.117 -0.140 0.000 0.999 7 I CA -0.751 60.483 61.300 -0.110 0.000 1.163 7 I CB 1.798 39.734 38.000 -0.107 0.000 1.316 7 I HN 0.301 nan 8.210 nan 0.000 0.454 8 L N 7.260 128.436 121.223 -0.079 0.000 2.312 8 L HA 0.464 4.804 4.340 -0.000 0.000 0.287 8 L C 0.495 177.328 176.870 -0.061 0.000 1.091 8 L CA 0.229 55.025 54.840 -0.074 0.000 0.846 8 L CB 0.591 42.637 42.059 -0.022 0.000 1.219 8 L HN 0.713 nan 8.230 nan 0.000 0.439 9 A N 3.941 126.688 122.820 -0.121 0.000 3.105 9 A HA 0.732 5.052 4.320 -0.000 0.000 0.297 9 A C 0.483 178.048 177.584 -0.031 0.000 0.977 9 A CA 0.136 52.100 52.037 -0.123 0.000 1.020 9 A CB -0.235 18.550 19.000 -0.359 0.000 1.098 9 A HN 0.739 nan 8.150 nan 0.000 0.497 10 G N -0.367 108.441 108.800 0.015 0.000 3.310 10 G HA2 0.758 4.718 3.960 -0.000 0.000 0.176 10 G HA3 0.758 4.718 3.960 -0.000 0.000 0.176 10 G C 0.589 175.526 174.900 0.062 0.000 1.307 10 G CA -0.229 44.906 45.100 0.058 0.000 0.935 10 G HN 1.866 nan 8.290 nan 0.000 0.628 11 G N -1.778 107.052 108.800 0.050 0.000 2.707 11 G HA2 0.197 4.156 3.960 -0.000 0.000 0.686 11 G HA3 0.197 4.156 3.960 -0.000 0.000 0.686 11 G C 0.897 175.821 174.900 0.041 0.000 1.315 11 G CA 0.704 45.829 45.100 0.041 0.000 0.832 11 G HN 1.653 nan 8.290 nan 0.000 0.573 12 S N -0.893 114.824 115.700 0.028 0.000 2.421 12 S HA 0.383 4.852 4.470 -0.000 0.000 0.224 12 S C 2.455 177.037 174.600 -0.029 0.000 1.035 12 S CA 1.567 59.786 58.200 0.031 0.000 0.953 12 S CB 0.223 63.453 63.200 0.050 0.000 0.810 12 S HN 2.912 nan 8.310 nan 0.000 0.497 13 G N 1.228 109.982 108.800 -0.076 0.000 2.195 13 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.246 13 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.246 13 G C 1.151 175.822 174.900 -0.381 0.000 0.984 13 G CA 1.070 46.068 45.100 -0.171 0.000 0.633 13 G HN 1.043 nan 8.290 nan 0.000 0.525 14 T N -0.313 113.994 114.554 -0.411 0.000 2.624 14 T HA -0.312 4.037 4.350 -0.000 0.000 0.266 14 T C 2.078 176.619 174.700 -0.265 0.000 1.050 14 T CA 2.079 63.908 62.100 -0.452 0.000 1.163 14 T CB -0.510 68.368 68.868 0.017 0.000 0.861 14 T HN 0.616 nan 8.240 nan 0.000 0.443 15 R N 0.784 121.175 120.500 -0.183 0.000 2.185 15 R HA 0.004 4.344 4.340 -0.000 0.000 0.247 15 R C 2.346 178.466 176.300 -0.301 0.000 1.159 15 R CA 1.652 57.636 56.100 -0.193 0.000 0.988 15 R CB -0.548 29.643 30.300 -0.181 0.000 0.871 15 R HN 0.504 nan 8.270 nan 0.000 0.458 16 L N -0.763 120.310 121.223 -0.250 0.000 2.607 16 L HA 0.091 4.431 4.340 -0.000 0.000 0.228 16 L C 0.220 177.173 176.870 0.139 0.000 1.123 16 L CA -0.291 54.498 54.840 -0.086 0.000 0.890 16 L CB -0.243 41.803 42.059 -0.022 0.000 1.103 16 L HN 0.218 nan 8.230 nan 0.000 0.468 17 H N 1.280 120.407 119.070 0.095 0.000 3.073 17 H HA -0.047 4.509 4.556 -0.001 0.000 0.340 17 H C -1.430 173.992 175.328 0.157 0.000 1.054 17 H CA -0.791 55.316 56.048 0.098 0.000 1.372 17 H CB 0.477 30.269 29.762 0.051 0.000 1.314 17 H HN -0.029 nan 8.280 nan 0.000 0.603 18 P HA 0.105 nan 4.420 nan 0.000 0.262 18 P C 0.799 178.192 177.300 0.155 0.000 1.304 18 P CA 0.420 63.650 63.100 0.217 0.000 0.859 18 P CB 0.322 32.081 31.700 0.099 0.000 1.310 19 A N 0.905 123.798 122.820 0.122 0.000 1.917 19 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 19 A C 1.864 179.490 177.584 0.070 0.000 1.182 19 A CA 2.553 54.627 52.037 0.063 0.000 0.633 19 A CB -1.856 17.174 19.000 0.050 0.000 0.819 19 A HN 0.345 nan 8.150 nan 0.000 0.448 20 T N -1.841 112.763 114.554 0.083 0.000 3.235 20 T HA 0.453 4.802 4.350 -0.000 0.000 0.251 20 T C 1.086 175.856 174.700 0.116 0.000 1.060 20 T CA 0.170 62.302 62.100 0.054 0.000 0.949 20 T CB -0.113 68.739 68.868 -0.028 0.000 1.020 20 T HN 0.300 nan 8.240 nan 0.000 0.564 21 L N -0.093 121.239 121.223 0.182 0.000 2.446 21 L HA 0.324 4.663 4.340 -0.000 0.000 0.219 21 L C 2.839 179.752 176.870 0.073 0.000 1.116 21 L CA 0.545 55.478 54.840 0.155 0.000 0.844 21 L CB -0.374 41.755 42.059 0.117 0.000 0.970 21 L HN 0.378 nan 8.230 nan 0.000 0.457 22 A N -0.191 122.661 122.820 0.055 0.000 1.903 22 A HA 0.166 4.486 4.320 -0.000 0.000 0.213 22 A C 1.013 178.600 177.584 0.006 0.000 1.185 22 A CA 0.867 52.917 52.037 0.021 0.000 0.628 22 A CB 0.243 19.250 19.000 0.013 0.000 0.830 22 A HN 0.261 nan 8.150 nan 0.000 0.446 23 I N -1.336 119.240 120.570 0.009 0.000 2.841 23 I HA 0.294 4.464 4.170 -0.000 0.000 0.298 23 I C -0.143 175.978 176.117 0.007 0.000 1.304 23 I CA -0.735 60.557 61.300 -0.012 0.000 1.019 23 I CB 2.099 40.080 38.000 -0.032 0.000 1.282 23 I HN 0.129 nan 8.210 nan 0.000 0.432 24 S N 5.414 121.117 115.700 0.005 0.000 2.573 24 S HA -0.067 4.403 4.470 -0.000 0.000 0.297 24 S C 1.271 175.916 174.600 0.075 0.000 1.280 24 S CA 0.798 59.033 58.200 0.059 0.000 1.061 24 S CB 0.653 63.923 63.200 0.118 0.000 0.812 24 S HN 0.846 nan 8.310 nan 0.000 0.500 25 K N 2.994 123.441 120.400 0.078 0.000 2.089 25 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 25 K C 1.729 178.402 176.600 0.121 0.000 1.048 25 K CA 2.183 58.513 56.287 0.071 0.000 0.926 25 K CB -0.255 32.274 32.500 0.048 0.000 0.714 25 K HN 0.760 nan 8.250 nan 0.000 0.448 26 Q N 0.245 120.172 119.800 0.211 0.000 2.515 26 Q HA 0.030 4.369 4.340 -0.000 0.000 0.212 26 Q C 1.314 177.519 176.000 0.342 0.000 0.970 26 Q CA 0.595 56.579 55.803 0.302 0.000 0.941 26 Q CB 0.193 29.137 28.738 0.343 0.000 0.998 26 Q HN 0.381 nan 8.270 nan 0.000 0.518 27 L N -0.738 120.587 121.223 0.170 0.000 2.590 27 L HA 0.187 4.527 4.340 -0.000 0.000 0.227 27 L C 0.174 177.056 176.870 0.021 0.000 1.099 27 L CA -0.215 54.649 54.840 0.041 0.000 0.872 27 L CB 0.106 42.082 42.059 -0.137 0.000 1.088 27 L HN 0.160 nan 8.230 nan 0.000 0.479 28 L N 1.066 122.312 121.223 0.039 0.000 2.467 28 L HA 0.147 4.487 4.340 -0.000 0.000 0.270 28 L C -2.125 174.762 176.870 0.028 0.000 1.205 28 L CA -1.745 53.107 54.840 0.020 0.000 0.828 28 L CB -0.306 41.770 42.059 0.027 0.000 1.101 28 L HN -0.200 nan 8.230 nan 0.000 0.479 29 P HA 0.138 nan 4.420 nan 0.000 0.279 29 P C -0.908 176.423 177.300 0.053 0.000 1.239 29 P CA -0.308 62.800 63.100 0.013 0.000 0.789 29 P CB 1.042 32.727 31.700 -0.024 0.000 0.933 30 V N 5.513 125.497 119.914 0.115 0.000 2.294 30 V HA 0.150 4.270 4.120 -0.000 0.000 0.272 30 V C 0.541 176.765 176.094 0.216 0.000 1.027 30 V CA 0.055 62.406 62.300 0.085 0.000 0.823 30 V CB -0.731 31.025 31.823 -0.111 0.000 1.030 30 V HN 0.681 nan 8.190 nan 0.000 0.457 31 Y N 4.702 125.015 120.300 0.023 0.000 2.745 31 Y HA -0.437 4.113 4.550 -0.000 0.000 0.477 31 Y C 1.384 177.301 175.900 0.028 0.000 1.099 31 Y CA 2.581 60.697 58.100 0.025 0.000 2.900 31 Y CB -0.979 37.503 38.460 0.036 0.000 1.080 31 Y HN 0.757 nan 8.280 nan 0.000 0.599 32 D N 1.103 121.393 120.400 -0.183 0.000 2.500 32 D HA 0.220 4.860 4.640 -0.000 0.000 0.217 32 D C -0.029 176.160 176.300 -0.184 0.000 1.159 32 D CA 0.544 54.327 54.000 -0.363 0.000 0.828 32 D CB 0.151 40.639 40.800 -0.520 0.000 1.039 32 D HN 0.708 nan 8.370 nan 0.000 0.512 33 K N -0.872 119.474 120.400 -0.091 0.000 2.556 33 K HA 0.576 4.895 4.320 -0.000 0.000 0.274 33 K C -3.434 173.024 176.600 -0.236 0.000 0.966 33 K CA -1.967 54.152 56.287 -0.281 0.000 0.865 33 K CB 1.506 33.819 32.500 -0.312 0.000 1.444 33 K HN -0.352 nan 8.250 nan 0.000 0.433 34 P HA -0.008 nan 4.420 nan 0.000 0.268 34 P C 0.680 178.009 177.300 0.048 0.000 1.205 34 P CA -0.242 62.746 63.100 -0.188 0.000 0.771 34 P CB 0.499 32.060 31.700 -0.232 0.000 0.858 35 M N 3.848 123.562 119.600 0.190 0.000 2.108 35 M HA -0.213 4.267 4.480 -0.000 0.000 0.257 35 M C 1.578 178.129 176.300 0.418 0.000 1.071 35 M CA 1.987 57.481 55.300 0.325 0.000 1.093 35 M CB -0.462 32.253 32.600 0.192 0.000 1.345 35 M HN 0.330 nan 8.290 nan 0.000 0.403 36 I N -0.222 120.565 120.570 0.361 0.000 2.916 36 I HA -0.274 3.896 4.170 -0.000 0.000 0.267 36 I C 1.213 177.591 176.117 0.434 0.000 1.263 36 I CA 0.780 62.300 61.300 0.366 0.000 1.471 36 I CB -0.143 38.070 38.000 0.355 0.000 1.089 36 I HN 0.305 nan 8.210 nan 0.000 0.468 37 Y N 0.093 120.497 120.300 0.172 0.000 2.293 37 Y HA -0.226 4.323 4.550 -0.001 0.000 0.291 37 Y C 2.037 177.924 175.900 -0.021 0.000 1.137 37 Y CA 1.006 59.127 58.100 0.035 0.000 1.202 37 Y CB -1.150 37.223 38.460 -0.145 0.000 0.990 37 Y HN 0.249 nan 8.280 nan 0.000 0.537 38 Y N 0.015 120.506 120.300 0.317 0.000 2.070 38 Y HA -0.177 4.372 4.550 -0.001 0.000 0.279 38 Y C -0.060 175.984 175.900 0.241 0.000 1.134 38 Y CA 1.616 59.864 58.100 0.247 0.000 1.113 38 Y CB -2.139 36.434 38.460 0.188 0.000 0.981 38 Y HN 0.056 nan 8.280 nan 0.000 0.487 39 P HA -0.163 nan 4.420 nan 0.000 0.217 39 P C 1.815 179.245 177.300 0.216 0.000 1.150 39 P CA 1.164 64.437 63.100 0.288 0.000 0.832 39 P CB -0.095 31.743 31.700 0.230 0.000 0.787 40 L N 0.948 122.289 121.223 0.196 0.000 1.990 40 L HA -0.198 4.141 4.340 -0.000 0.000 0.213 40 L C 2.426 179.386 176.870 0.151 0.000 1.072 40 L CA 2.710 57.643 54.840 0.156 0.000 0.755 40 L CB -1.694 40.462 42.059 0.162 0.000 0.889 40 L HN 0.043 nan 8.230 nan 0.000 0.432 41 S N -2.901 112.885 115.700 0.142 0.000 2.419 41 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 41 S C 1.849 176.560 174.600 0.185 0.000 1.016 41 S CA 1.440 59.718 58.200 0.129 0.000 0.974 41 S CB -1.066 62.198 63.200 0.107 0.000 0.786 41 S HN 0.557 nan 8.310 nan 0.000 0.492 42 T N 3.160 117.858 114.554 0.241 0.000 2.674 42 T HA 0.102 4.452 4.350 -0.000 0.000 0.265 42 T C 1.711 176.492 174.700 0.135 0.000 1.039 42 T CA 1.568 63.821 62.100 0.255 0.000 1.150 42 T CB -0.559 68.499 68.868 0.316 0.000 0.864 42 T HN 0.351 nan 8.240 nan 0.000 0.427 43 L N 0.351 121.643 121.223 0.115 0.000 2.042 43 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 43 L C 2.718 179.674 176.870 0.143 0.000 1.076 43 L CA 1.417 56.308 54.840 0.085 0.000 0.749 43 L CB -0.643 41.459 42.059 0.072 0.000 0.893 43 L HN 0.324 nan 8.230 nan 0.000 0.432 44 M N -0.463 119.247 119.600 0.183 0.000 2.080 44 M HA -0.230 4.250 4.480 -0.000 0.000 0.260 44 M C 2.208 178.588 176.300 0.132 0.000 1.068 44 M CA 1.816 57.281 55.300 0.275 0.000 1.109 44 M CB -0.420 32.330 32.600 0.249 0.000 1.342 44 M HN 0.219 nan 8.290 nan 0.000 0.405 45 L N -0.386 120.864 121.223 0.045 0.000 2.376 45 L HA -0.044 4.295 4.340 -0.000 0.000 0.219 45 L C 2.270 179.075 176.870 -0.107 0.000 1.133 45 L CA 0.288 55.089 54.840 -0.065 0.000 0.816 45 L CB -0.627 41.427 42.059 -0.008 0.000 0.933 45 L HN 0.239 nan 8.230 nan 0.000 0.449 46 A N -0.191 122.623 122.820 -0.010 0.000 2.302 46 A HA 0.368 4.688 4.320 -0.000 0.000 0.219 46 A C 1.729 179.362 177.584 0.080 0.000 1.243 46 A CA 0.574 52.625 52.037 0.024 0.000 0.856 46 A CB -0.581 18.518 19.000 0.166 0.000 0.893 46 A HN 0.475 nan 8.150 nan 0.000 0.491 47 G N -0.772 108.103 108.800 0.125 0.000 2.143 47 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.248 47 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.248 47 G C 0.053 175.145 174.900 0.321 0.000 0.991 47 G CA 0.365 45.633 45.100 0.280 0.000 0.689 47 G HN 0.492 nan 8.290 nan 0.000 0.522 48 I N -0.275 120.445 120.570 0.249 0.000 2.365 48 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 48 I C 1.498 177.630 176.117 0.025 0.000 1.004 48 I CA -0.583 60.785 61.300 0.113 0.000 1.311 48 I CB 1.352 39.410 38.000 0.097 0.000 1.401 48 I HN 0.047 nan 8.210 nan 0.000 0.491 49 R N 3.090 123.485 120.500 -0.176 0.000 2.419 49 R HA 0.179 4.519 4.340 -0.000 0.000 0.235 49 R C 0.077 176.269 176.300 -0.180 0.000 0.899 49 R CA 0.029 55.898 56.100 -0.386 0.000 1.048 49 R CB 0.674 30.544 30.300 -0.717 0.000 1.182 49 R HN 0.560 nan 8.270 nan 0.000 0.544 50 E N 1.476 121.634 120.200 -0.069 0.000 2.145 50 E HA 0.396 4.746 4.350 -0.000 0.000 0.262 50 E C -1.243 175.470 176.600 0.188 0.000 0.883 50 E CA -0.288 56.125 56.400 0.022 0.000 0.748 50 E CB 0.924 30.608 29.700 -0.027 0.000 1.140 50 E HN 0.030 nan 8.360 nan 0.000 0.417 51 I N 4.149 124.811 120.570 0.153 0.000 2.722 51 I HA 0.299 4.469 4.170 -0.000 0.000 0.295 51 I C -1.371 174.578 176.117 -0.281 0.000 1.161 51 I CA -1.104 60.213 61.300 0.028 0.000 1.032 51 I CB 2.081 40.057 38.000 -0.041 0.000 1.244 51 I HN 0.449 nan 8.210 nan 0.000 0.421 52 L N 7.066 127.914 121.223 -0.625 0.000 2.305 52 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 52 L C -1.123 175.411 176.870 -0.561 0.000 1.013 52 L CA -0.047 54.261 54.840 -0.886 0.000 0.819 52 L CB 1.186 42.261 42.059 -1.640 0.000 1.227 52 L HN 0.382 nan 8.230 nan 0.000 0.417 53 I N 6.426 126.673 120.570 -0.538 0.000 2.339 53 I HA 0.386 4.555 4.170 -0.000 0.000 0.290 53 I C -0.434 175.525 176.117 -0.262 0.000 0.994 53 I CA -0.365 60.696 61.300 -0.398 0.000 1.191 53 I CB 1.362 39.096 38.000 -0.443 0.000 1.343 53 I HN 0.523 nan 8.210 nan 0.000 0.458 54 I N 5.363 125.799 120.570 -0.224 0.000 2.412 54 I HA 0.461 4.631 4.170 -0.000 0.000 0.296 54 I C 0.173 176.229 176.117 -0.101 0.000 0.987 54 I CA 0.026 61.245 61.300 -0.134 0.000 1.180 54 I CB 1.930 39.846 38.000 -0.140 0.000 1.340 54 I HN 0.552 nan 8.210 nan 0.000 0.455 55 S N 2.654 118.350 115.700 -0.006 0.000 2.727 55 S HA 0.453 4.923 4.470 -0.000 0.000 0.278 55 S C -0.471 174.182 174.600 0.088 0.000 1.186 55 S CA -0.505 57.729 58.200 0.056 0.000 0.836 55 S CB 1.374 64.676 63.200 0.171 0.000 1.186 55 S HN 0.748 nan 8.310 nan 0.000 0.499 56 T N 1.048 115.672 114.554 0.117 0.000 2.795 56 T HA 0.294 4.643 4.350 -0.000 0.000 0.314 56 T C -1.946 172.804 174.700 0.083 0.000 1.069 56 T CA -0.533 61.619 62.100 0.087 0.000 1.071 56 T CB -0.160 68.759 68.868 0.085 0.000 0.988 56 T HN 0.379 nan 8.240 nan 0.000 0.543 57 P HA -0.135 nan 4.420 nan 0.000 0.215 57 P C 1.696 179.021 177.300 0.041 0.000 1.153 57 P CA 1.221 64.348 63.100 0.045 0.000 0.853 57 P CB -0.012 31.707 31.700 0.031 0.000 0.788 58 Q N -0.490 119.334 119.800 0.040 0.000 2.172 58 Q HA -0.140 4.199 4.340 -0.000 0.000 0.200 58 Q C 1.172 177.186 176.000 0.023 0.000 0.964 58 Q CA 1.364 57.182 55.803 0.025 0.000 0.855 58 Q CB -0.297 28.453 28.738 0.020 0.000 0.918 58 Q HN 0.156 nan 8.270 nan 0.000 0.444 59 D N -0.526 119.912 120.400 0.063 0.000 2.346 59 D HA -0.013 4.627 4.640 -0.000 0.000 0.206 59 D C 1.520 177.903 176.300 0.137 0.000 1.001 59 D CA 0.632 54.665 54.000 0.054 0.000 0.871 59 D CB 0.185 41.053 40.800 0.115 0.000 0.943 59 D HN 0.197 nan 8.370 nan 0.000 0.518 60 T N 1.749 116.418 114.554 0.193 0.000 2.665 60 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 60 T C -0.873 173.866 174.700 0.066 0.000 1.035 60 T CA 1.232 63.469 62.100 0.229 0.000 1.151 60 T CB -0.896 68.058 68.868 0.143 0.000 0.862 60 T HN 0.163 nan 8.240 nan 0.000 0.438 61 P HA -0.051 nan 4.420 nan 0.000 0.216 61 P C 1.452 178.684 177.300 -0.113 0.000 1.150 61 P CA 1.147 64.189 63.100 -0.096 0.000 0.837 61 P CB -0.049 31.610 31.700 -0.069 0.000 0.786 62 R N -1.767 118.660 120.500 -0.121 0.000 2.092 62 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 62 R C 2.237 178.410 176.300 -0.212 0.000 1.119 62 R CA 1.177 57.156 56.100 -0.202 0.000 0.970 62 R CB -0.912 29.210 30.300 -0.297 0.000 0.864 62 R HN 0.254 nan 8.270 nan 0.000 0.440 63 F N 1.411 121.360 119.950 -0.001 0.000 2.186 63 F HA -0.148 4.379 4.527 -0.001 0.000 0.299 63 F C 2.727 178.536 175.800 0.014 0.000 1.090 63 F CA 1.189 59.239 58.000 0.083 0.000 1.307 63 F CB -0.171 38.957 39.000 0.212 0.000 1.019 63 F HN 0.038 nan 8.300 nan 0.000 0.489 64 Q N -0.008 119.720 119.800 -0.120 0.000 2.084 64 Q HA -0.279 4.060 4.340 -0.000 0.000 0.202 64 Q C 2.316 178.223 176.000 -0.155 0.000 0.978 64 Q CA 1.626 57.163 55.803 -0.442 0.000 0.844 64 Q CB -0.274 28.072 28.738 -0.653 0.000 0.898 64 Q HN 0.480 nan 8.270 nan 0.000 0.426 65 Q N 0.248 119.979 119.800 -0.115 0.000 2.170 65 Q HA -0.192 4.147 4.340 -0.000 0.000 0.203 65 Q C 1.980 177.961 176.000 -0.031 0.000 0.976 65 Q CA 1.018 56.775 55.803 -0.076 0.000 0.858 65 Q CB 0.058 28.749 28.738 -0.079 0.000 0.907 65 Q HN 0.335 nan 8.270 nan 0.000 0.433 66 L N -0.493 120.738 121.223 0.013 0.000 2.127 66 L HA 0.032 4.372 4.340 -0.000 0.000 0.203 66 L C 1.644 178.564 176.870 0.082 0.000 1.080 66 L CA 1.353 56.237 54.840 0.072 0.000 0.768 66 L CB 0.078 42.211 42.059 0.124 0.000 0.924 66 L HN 0.227 nan 8.230 nan 0.000 0.444 67 L N -1.010 120.268 121.223 0.093 0.000 2.556 67 L HA 0.425 4.764 4.340 -0.000 0.000 0.226 67 L C 1.453 178.248 176.870 -0.125 0.000 1.089 67 L CA 0.208 55.035 54.840 -0.022 0.000 0.864 67 L CB -0.692 41.457 42.059 0.150 0.000 1.067 67 L HN 0.454 nan 8.230 nan 0.000 0.477 68 G N 2.311 111.093 108.800 -0.029 0.000 2.574 68 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.282 68 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.282 68 G C 0.253 175.183 174.900 0.050 0.000 1.257 68 G CA 0.489 45.564 45.100 -0.042 0.000 0.956 68 G HN 0.509 nan 8.290 nan 0.000 0.560 69 D N 0.317 120.715 120.400 -0.004 0.000 2.349 69 D HA 0.390 5.030 4.640 -0.000 0.000 0.214 69 D C 1.819 178.099 176.300 -0.033 0.000 1.063 69 D CA 1.244 55.268 54.000 0.039 0.000 0.847 69 D CB -0.180 40.639 40.800 0.030 0.000 0.933 69 D HN 2.200 nan 8.370 nan 0.000 0.513 70 G N 0.465 109.184 108.800 -0.135 0.000 2.225 70 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.254 70 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.254 70 G C 1.361 176.205 174.900 -0.094 0.000 0.988 70 G CA 0.947 45.952 45.100 -0.160 0.000 0.625 70 G HN 0.660 nan 8.290 nan 0.000 0.527 71 S N 0.782 116.440 115.700 -0.070 0.000 2.383 71 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 71 S C 1.886 176.497 174.600 0.018 0.000 1.030 71 S CA 1.679 59.870 58.200 -0.016 0.000 1.002 71 S CB -0.352 62.841 63.200 -0.013 0.000 0.829 71 S HN 0.468 nan 8.310 nan 0.000 0.467 72 N N 0.328 118.994 118.700 -0.057 0.000 2.443 72 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 72 N C 0.134 175.826 175.510 0.303 0.000 1.037 72 N CA 0.897 53.970 53.050 0.038 0.000 0.896 72 N CB -0.298 38.151 38.487 -0.064 0.000 0.959 72 N HN 0.648 nan 8.380 nan 0.000 0.442 73 W N -0.198 121.153 121.300 0.084 0.000 2.966 73 W HA 0.454 5.114 4.660 0.000 0.000 0.406 73 W C 1.182 177.800 176.519 0.165 0.000 1.027 73 W CA -0.394 57.023 57.345 0.120 0.000 1.930 73 W CB -0.782 28.738 29.460 0.101 0.000 1.144 73 W HN 0.040 nan 8.180 nan 0.000 0.626 74 G N 0.903 109.884 108.800 0.302 0.000 2.168 74 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.263 74 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.263 74 G C 0.149 175.064 174.900 0.025 0.000 0.977 74 G CA 0.421 45.631 45.100 0.183 0.000 0.659 74 G HN 0.205 nan 8.290 nan 0.000 0.533 75 L N -0.462 120.808 121.223 0.078 0.000 2.416 75 L HA 0.712 5.051 4.340 -0.000 0.000 0.263 75 L C -0.043 176.801 176.870 -0.044 0.000 1.065 75 L CA -0.939 53.891 54.840 -0.018 0.000 0.798 75 L CB 1.190 43.307 42.059 0.096 0.000 1.267 75 L HN 0.076 nan 8.230 nan 0.000 0.467 76 D N 1.461 121.828 120.400 -0.056 0.000 2.408 76 D HA 0.387 5.027 4.640 -0.000 0.000 0.261 76 D C -1.039 175.251 176.300 -0.017 0.000 1.190 76 D CA -0.232 53.750 54.000 -0.030 0.000 0.910 76 D CB 0.516 41.297 40.800 -0.033 0.000 1.097 76 D HN 0.253 nan 8.370 nan 0.000 0.522 77 L N 2.305 123.504 121.223 -0.039 0.000 2.325 77 L HA 0.506 4.845 4.340 -0.000 0.000 0.279 77 L C 0.548 177.328 176.870 -0.150 0.000 1.054 77 L CA -0.595 54.167 54.840 -0.131 0.000 0.804 77 L CB 1.560 43.526 42.059 -0.155 0.000 1.200 77 L HN 0.265 nan 8.230 nan 0.000 0.436 78 Q N 1.216 120.814 119.800 -0.336 0.000 2.528 78 Q HA 0.577 4.917 4.340 -0.000 0.000 0.289 78 Q C -1.869 173.751 176.000 -0.634 0.000 1.091 78 Q CA -0.795 54.854 55.803 -0.257 0.000 0.797 78 Q CB 3.066 31.770 28.738 -0.056 0.000 1.466 78 Q HN 0.341 nan 8.270 nan 0.000 0.436 79 Y N -0.669 119.584 120.300 -0.079 0.000 2.512 79 Y HA 0.815 5.365 4.550 -0.000 0.000 0.348 79 Y C -0.560 175.295 175.900 -0.075 0.000 0.990 79 Y CA -0.819 57.231 58.100 -0.082 0.000 1.033 79 Y CB 2.442 40.886 38.460 -0.026 0.000 1.259 79 Y HN 0.677 nan 8.280 nan 0.000 0.461 80 A N 1.010 123.863 122.820 0.054 0.000 2.594 80 A HA 0.808 5.128 4.320 -0.000 0.000 0.295 80 A C -1.884 175.717 177.584 0.028 0.000 1.071 80 A CA -0.748 51.303 52.037 0.023 0.000 0.685 80 A CB 1.103 20.079 19.000 -0.041 0.000 1.285 80 A HN 0.450 nan 8.150 nan 0.000 0.405 81 V N 1.158 121.090 119.914 0.030 0.000 2.539 81 V HA 0.514 4.633 4.120 -0.000 0.000 0.292 81 V C 0.235 176.337 176.094 0.013 0.000 1.045 81 V CA -0.344 61.975 62.300 0.031 0.000 0.945 81 V CB 1.549 33.393 31.823 0.035 0.000 0.993 81 V HN 0.902 nan 8.190 nan 0.000 0.464 82 Q N 5.298 125.106 119.800 0.014 0.000 2.394 82 Q HA 0.341 4.681 4.340 -0.000 0.000 0.259 82 Q C -2.006 174.006 176.000 0.019 0.000 1.021 82 Q CA -1.713 54.095 55.803 0.008 0.000 0.805 82 Q CB 1.971 30.709 28.738 -0.001 0.000 1.226 82 Q HN 0.453 nan 8.270 nan 0.000 0.476 83 P HA -0.124 nan 4.420 nan 0.000 0.218 83 P C -0.366 176.947 177.300 0.022 0.000 1.146 83 P CA 0.957 64.069 63.100 0.020 0.000 0.813 83 P CB 0.329 32.039 31.700 0.016 0.000 0.778 84 S N -2.478 113.234 115.700 0.021 0.000 2.542 84 S HA 0.415 4.885 4.470 -0.000 0.000 0.276 84 S C -3.007 171.606 174.600 0.022 0.000 1.148 84 S CA -1.416 56.798 58.200 0.023 0.000 0.886 84 S CB 1.062 64.274 63.200 0.020 0.000 1.109 84 S HN -0.274 nan 8.310 nan 0.000 0.458 85 P HA 0.329 nan 4.420 nan 0.000 0.230 85 P C -0.559 176.755 177.300 0.023 0.000 1.791 85 P CA -0.072 63.043 63.100 0.025 0.000 1.020 85 P CB -0.258 31.460 31.700 0.029 0.000 1.977 86 D N 1.039 121.451 120.400 0.020 0.000 2.325 86 D HA 0.282 4.922 4.640 -0.000 0.000 0.225 86 D C 1.127 177.440 176.300 0.021 0.000 1.096 86 D CA 0.634 54.646 54.000 0.019 0.000 0.844 86 D CB 0.300 41.110 40.800 0.016 0.000 0.925 86 D HN 0.357 nan 8.370 nan 0.000 0.513 87 G N -0.274 108.540 108.800 0.024 0.000 2.326 87 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.478 87 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.478 87 G C 0.425 175.343 174.900 0.030 0.000 1.551 87 G CA -0.880 44.238 45.100 0.030 0.000 0.946 87 G HN 0.093 nan 8.290 nan 0.000 0.671 88 L N 0.952 122.199 121.223 0.041 0.000 2.131 88 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 88 L C 3.164 180.058 176.870 0.040 0.000 1.092 88 L CA 1.960 56.823 54.840 0.040 0.000 0.759 88 L CB -0.490 41.605 42.059 0.060 0.000 0.903 88 L HN 0.831 nan 8.230 nan 0.000 0.435 89 A N -0.616 122.241 122.820 0.062 0.000 2.015 89 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 89 A C 2.239 179.893 177.584 0.116 0.000 1.163 89 A CA 1.143 53.258 52.037 0.130 0.000 0.646 89 A CB -0.387 18.654 19.000 0.068 0.000 0.806 89 A HN 0.457 nan 8.150 nan 0.000 0.448 90 Q N -0.755 119.069 119.800 0.040 0.000 2.297 90 Q HA -0.157 4.182 4.340 -0.000 0.000 0.208 90 Q C 2.312 178.292 176.000 -0.034 0.000 0.981 90 Q CA 0.933 56.745 55.803 0.016 0.000 0.876 90 Q CB -0.373 28.367 28.738 0.004 0.000 0.921 90 Q HN 0.735 nan 8.270 nan 0.000 0.446 91 A N 0.221 122.972 122.820 -0.114 0.000 1.958 91 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 91 A C 1.601 178.946 177.584 -0.397 0.000 1.178 91 A CA 1.445 53.297 52.037 -0.308 0.000 0.642 91 A CB -0.768 17.943 19.000 -0.481 0.000 0.816 91 A HN 0.389 nan 8.150 nan 0.000 0.453 92 F N -0.363 119.572 119.950 -0.024 0.000 2.367 92 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 92 F C 2.053 177.850 175.800 -0.006 0.000 1.094 92 F CA 0.681 58.670 58.000 -0.018 0.000 1.409 92 F CB -0.191 38.770 39.000 -0.066 0.000 1.064 92 F HN 0.100 nan 8.300 nan 0.000 0.528 93 L N -0.336 120.953 121.223 0.110 0.000 2.023 93 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 93 L C 2.302 179.192 176.870 0.034 0.000 1.073 93 L CA 1.384 56.264 54.840 0.066 0.000 0.745 93 L CB -0.819 41.267 42.059 0.045 0.000 0.900 93 L HN 0.092 nan 8.230 nan 0.000 0.435 94 I N 0.432 121.002 120.570 -0.001 0.000 2.335 94 I HA -0.197 3.972 4.170 -0.000 0.000 0.251 94 I C 2.139 178.252 176.117 -0.008 0.000 1.129 94 I CA 1.483 62.775 61.300 -0.014 0.000 1.402 94 I CB -0.494 37.478 38.000 -0.045 0.000 1.069 94 I HN 0.271 nan 8.210 nan 0.000 0.424 95 G N -0.484 108.305 108.800 -0.018 0.000 3.189 95 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.225 95 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.225 95 G C 1.221 176.211 174.900 0.150 0.000 1.159 95 G CA -0.120 44.997 45.100 0.029 0.000 0.763 95 G HN 0.383 nan 8.290 nan 0.000 0.549 96 E N 1.447 121.716 120.200 0.115 0.000 2.033 96 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 96 E C 2.624 179.293 176.600 0.114 0.000 1.011 96 E CA 1.944 58.417 56.400 0.121 0.000 0.815 96 E CB -0.131 29.619 29.700 0.083 0.000 0.755 96 E HN 0.446 nan 8.360 nan 0.000 0.451 97 S N -0.451 115.311 115.700 0.103 0.000 2.453 97 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 97 S C 1.885 176.545 174.600 0.100 0.000 1.005 97 S CA 0.692 58.941 58.200 0.081 0.000 0.949 97 S CB -0.551 62.689 63.200 0.066 0.000 0.774 97 S HN 0.477 nan 8.310 nan 0.000 0.510 98 F N 2.118 122.070 119.950 0.003 0.000 2.134 98 F HA 0.113 4.639 4.527 -0.001 0.000 0.299 98 F C 1.777 177.580 175.800 0.006 0.000 1.097 98 F CA 1.239 59.236 58.000 -0.006 0.000 1.264 98 F CB -0.268 38.717 39.000 -0.024 0.000 1.001 98 F HN 0.177 nan 8.300 nan 0.000 0.479 99 I N -0.002 120.591 120.570 0.038 0.000 2.286 99 I HA 0.002 4.172 4.170 -0.000 0.000 0.245 99 I C 2.048 178.110 176.117 -0.091 0.000 1.104 99 I CA 0.886 62.156 61.300 -0.050 0.000 1.397 99 I CB -1.159 36.935 38.000 0.157 0.000 1.072 99 I HN 0.460 nan 8.210 nan 0.000 0.417 100 G N 1.229 110.010 108.800 -0.032 0.000 2.583 100 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.292 100 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.292 100 G C 0.409 175.303 174.900 -0.010 0.000 1.203 100 G CA 0.459 45.540 45.100 -0.031 0.000 0.987 100 G HN 0.325 nan 8.290 nan 0.000 0.554 101 N N 2.642 121.330 118.700 -0.020 0.000 2.327 101 N HA 0.225 4.965 4.740 -0.000 0.000 0.231 101 N C -0.275 175.233 175.510 -0.002 0.000 1.130 101 N CA 0.378 53.425 53.050 -0.005 0.000 0.845 101 N CB -0.004 38.478 38.487 -0.008 0.000 1.073 101 N HN 0.482 nan 8.380 nan 0.000 0.496 102 D N -0.132 120.262 120.400 -0.009 0.000 2.440 102 D HA 0.279 4.918 4.640 -0.000 0.000 0.258 102 D C 0.812 177.140 176.300 0.048 0.000 1.092 102 D CA -0.487 53.514 54.000 0.000 0.000 1.016 102 D CB 1.808 42.583 40.800 -0.042 0.000 1.141 102 D HN -0.069 nan 8.370 nan 0.000 0.552 103 L N 0.451 121.710 121.223 0.059 0.000 2.473 103 L HA 0.211 4.551 4.340 -0.000 0.000 0.268 103 L C 0.927 177.878 176.870 0.134 0.000 1.215 103 L CA 0.188 55.090 54.840 0.103 0.000 0.823 103 L CB 0.497 42.613 42.059 0.094 0.000 1.099 103 L HN 0.466 nan 8.230 nan 0.000 0.483 104 S N 0.366 116.185 115.700 0.198 0.000 2.638 104 S HA 0.927 5.397 4.470 -0.000 0.000 0.274 104 S C -1.058 173.663 174.600 0.202 0.000 1.157 104 S CA -0.537 57.804 58.200 0.235 0.000 0.826 104 S CB 2.249 65.662 63.200 0.355 0.000 1.139 104 S HN 0.860 nan 8.310 nan 0.000 0.474 105 A N 0.365 123.261 122.820 0.127 0.000 2.520 105 A HA 0.783 5.103 4.320 -0.000 0.000 0.298 105 A C -1.731 175.863 177.584 0.016 0.000 1.051 105 A CA -0.630 51.342 52.037 -0.108 0.000 0.690 105 A CB 1.578 20.294 19.000 -0.473 0.000 1.281 105 A HN 1.484 nan 8.150 nan 0.000 0.402 106 L N 2.339 123.614 121.223 0.086 0.000 2.362 106 L HA 0.865 5.204 4.340 -0.000 0.000 0.275 106 L C -1.294 175.670 176.870 0.157 0.000 0.998 106 L CA -0.617 54.325 54.840 0.170 0.000 0.820 106 L CB 1.763 44.053 42.059 0.385 0.000 1.270 106 L HN 0.867 nan 8.230 nan 0.000 0.415 107 V N 6.009 125.981 119.914 0.096 0.000 2.789 107 V HA 0.551 4.671 4.120 -0.000 0.000 0.311 107 V C -0.644 175.542 176.094 0.154 0.000 1.073 107 V CA -0.738 61.637 62.300 0.126 0.000 0.921 107 V CB 2.211 34.092 31.823 0.097 0.000 1.009 107 V HN 0.757 nan 8.190 nan 0.000 0.426 108 L N 5.591 126.940 121.223 0.210 0.000 2.349 108 L HA 0.394 4.733 4.340 -0.000 0.000 0.275 108 L C 1.818 178.774 176.870 0.143 0.000 1.115 108 L CA 0.369 55.317 54.840 0.180 0.000 0.820 108 L CB 1.004 43.199 42.059 0.226 0.000 1.135 108 L HN 0.837 nan 8.230 nan 0.000 0.445 109 G N 1.353 110.208 108.800 0.093 0.000 2.479 109 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 109 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 109 G C 0.718 175.683 174.900 0.109 0.000 1.115 109 G CA 0.713 45.863 45.100 0.083 0.000 0.757 109 G HN 0.876 nan 8.290 nan 0.000 0.560 110 D N -0.889 119.567 120.400 0.093 0.000 2.463 110 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 110 D C 0.057 176.359 176.300 0.003 0.000 1.174 110 D CA -0.555 53.477 54.000 0.053 0.000 0.829 110 D CB -0.651 40.169 40.800 0.033 0.000 0.993 110 D HN 0.154 nan 8.370 nan 0.000 0.497 111 N N 0.524 119.251 118.700 0.045 0.000 2.399 111 N HA 0.464 5.204 4.740 -0.000 0.000 0.295 111 N C -1.311 174.157 175.510 -0.070 0.000 1.048 111 N CA -0.640 52.392 53.050 -0.031 0.000 0.886 111 N CB 2.249 40.819 38.487 0.138 0.000 1.185 111 N HN 0.068 nan 8.380 nan 0.000 0.487 112 L N 3.343 124.395 121.223 -0.285 0.000 2.404 112 L HA 0.448 4.787 4.340 -0.000 0.000 0.272 112 L C -1.579 175.101 176.870 -0.316 0.000 0.980 112 L CA -0.645 54.076 54.840 -0.198 0.000 0.836 112 L CB 0.931 42.805 42.059 -0.308 0.000 1.238 112 L HN 0.534 nan 8.230 nan 0.000 0.408 113 Y N 3.714 124.035 120.300 0.034 0.000 2.446 113 Y HA 0.585 5.134 4.550 -0.001 0.000 0.338 113 Y C -0.920 174.916 175.900 -0.108 0.000 1.055 113 Y CA -0.433 57.562 58.100 -0.175 0.000 1.101 113 Y CB 1.949 40.087 38.460 -0.537 0.000 1.221 113 Y HN 0.435 nan 8.280 nan 0.000 0.460 114 Y N 0.390 120.595 120.300 -0.158 0.000 2.436 114 Y HA 0.652 5.202 4.550 -0.001 0.000 0.327 114 Y C -0.510 175.460 175.900 0.116 0.000 1.138 114 Y CA -0.750 57.344 58.100 -0.011 0.000 1.042 114 Y CB 2.058 40.617 38.460 0.165 0.000 1.302 114 Y HN 0.760 nan 8.280 nan 0.000 0.439 115 G N 2.596 111.126 108.800 -0.451 0.000 2.361 115 G HA2 0.249 4.209 3.960 -0.000 0.000 0.299 115 G HA3 0.249 4.209 3.960 -0.000 0.000 0.299 115 G C -2.225 172.636 174.900 -0.065 0.000 1.544 115 G CA -1.164 43.867 45.100 -0.113 0.000 0.860 115 G HN 0.924 nan 8.290 nan 0.000 0.610 116 H N 0.470 119.438 119.070 -0.171 0.000 2.964 116 H HA 0.382 4.938 4.556 -0.000 0.000 0.328 116 H C 0.824 176.129 175.328 -0.039 0.000 1.030 116 H CA 1.908 57.890 56.048 -0.110 0.000 1.445 116 H CB 0.682 30.371 29.762 -0.121 0.000 1.449 116 H HN 0.642 nan 8.280 nan 0.000 0.581 117 D N 2.729 122.682 120.400 -0.744 0.000 2.983 117 D HA -0.275 4.365 4.640 -0.000 0.000 0.225 117 D C 0.701 177.009 176.300 0.013 0.000 1.174 117 D CA 1.009 54.748 54.000 -0.434 0.000 0.831 117 D CB -1.551 39.015 40.800 -0.390 0.000 1.104 117 D HN 0.500 nan 8.370 nan 0.000 0.421 118 F N 0.811 120.766 119.950 0.008 0.000 2.095 118 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 118 F C 2.301 178.102 175.800 0.002 0.000 1.104 118 F CA 2.440 60.495 58.000 0.092 0.000 1.232 118 F CB -0.567 38.465 39.000 0.054 0.000 0.987 118 F HN 0.509 nan 8.300 nan 0.000 0.475 119 H N -1.342 117.633 119.070 -0.158 0.000 2.521 119 H HA -0.065 4.491 4.556 -0.000 0.000 0.286 119 H C 1.361 176.549 175.328 -0.233 0.000 1.034 119 H CA 1.230 57.109 56.048 -0.281 0.000 1.278 119 H CB 0.043 29.714 29.762 -0.151 0.000 1.386 119 H HN 0.286 nan 8.280 nan 0.000 0.567 120 E N 0.783 120.963 120.200 -0.033 0.000 2.170 120 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 120 E C 2.132 178.696 176.600 -0.061 0.000 0.981 120 E CA 0.382 56.781 56.400 -0.002 0.000 0.830 120 E CB -0.097 29.541 29.700 -0.105 0.000 0.775 120 E HN 0.333 nan 8.360 nan 0.000 0.470 121 L N 0.390 121.547 121.223 -0.109 0.000 2.083 121 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 121 L C 1.737 178.466 176.870 -0.236 0.000 1.083 121 L CA 1.558 56.313 54.840 -0.142 0.000 0.752 121 L CB -0.365 41.573 42.059 -0.203 0.000 0.899 121 L HN 0.152 nan 8.230 nan 0.000 0.433 122 L N -1.026 119.960 121.223 -0.395 0.000 2.005 122 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 122 L C 2.574 179.292 176.870 -0.253 0.000 1.072 122 L CA 1.283 55.914 54.840 -0.348 0.000 0.744 122 L CB -1.530 40.294 42.059 -0.391 0.000 0.895 122 L HN 0.422 nan 8.230 nan 0.000 0.433 123 G N -0.423 108.281 108.800 -0.161 0.000 2.505 123 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.220 123 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.220 123 G C 1.693 176.506 174.900 -0.146 0.000 1.145 123 G CA 1.202 46.233 45.100 -0.115 0.000 0.761 123 G HN 0.413 nan 8.290 nan 0.000 0.571 124 S N 0.931 116.546 115.700 -0.142 0.000 2.402 124 S HA 0.111 4.581 4.470 -0.000 0.000 0.229 124 S C 2.664 177.123 174.600 -0.235 0.000 1.021 124 S CA 1.061 59.176 58.200 -0.141 0.000 0.974 124 S CB -0.195 62.948 63.200 -0.095 0.000 0.800 124 S HN 0.606 nan 8.310 nan 0.000 0.484 125 A N 0.959 123.554 122.820 -0.374 0.000 1.930 125 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 125 A C 2.196 179.363 177.584 -0.695 0.000 1.176 125 A CA 1.273 52.934 52.037 -0.627 0.000 0.632 125 A CB -0.858 17.560 19.000 -0.969 0.000 0.819 125 A HN 0.408 nan 8.150 nan 0.000 0.445 126 S N -0.786 114.543 115.700 -0.619 0.000 2.465 126 S HA -0.173 4.297 4.470 -0.000 0.000 0.241 126 S C 1.875 176.412 174.600 -0.106 0.000 1.000 126 S CA 1.604 59.673 58.200 -0.217 0.000 0.964 126 S CB -0.239 62.964 63.200 0.003 0.000 0.763 126 S HN 0.697 nan 8.310 nan 0.000 0.512 127 Q N -0.236 119.477 119.800 -0.145 0.000 2.384 127 Q HA 0.200 4.540 4.340 -0.000 0.000 0.207 127 Q C 0.010 175.965 176.000 -0.076 0.000 0.904 127 Q CA -0.035 55.720 55.803 -0.080 0.000 0.933 127 Q CB 0.437 29.134 28.738 -0.068 0.000 1.077 127 Q HN 0.355 nan 8.270 nan 0.000 0.522 128 R N 1.079 121.512 120.500 -0.112 0.000 2.449 128 R HA 0.035 4.375 4.340 -0.000 0.000 0.296 128 R C 0.379 176.651 176.300 -0.047 0.000 1.047 128 R CA 0.326 56.375 56.100 -0.084 0.000 1.018 128 R CB 0.321 30.554 30.300 -0.112 0.000 0.962 128 R HN 0.222 nan 8.270 nan 0.000 0.428 129 Q N 0.564 120.350 119.800 -0.022 0.000 2.246 129 Q HA 0.053 4.393 4.340 -0.000 0.000 0.202 129 Q C -0.065 175.944 176.000 0.015 0.000 0.883 129 Q CA 0.328 56.132 55.803 0.002 0.000 0.952 129 Q CB 1.081 29.822 28.738 0.004 0.000 1.078 129 Q HN 0.456 nan 8.270 nan 0.000 0.493 130 T N -1.048 113.509 114.554 0.006 0.000 2.923 130 T HA 0.568 4.918 4.350 -0.000 0.000 0.311 130 T C -0.152 174.561 174.700 0.022 0.000 1.183 130 T CA 0.351 62.467 62.100 0.027 0.000 1.020 130 T CB 1.387 70.269 68.868 0.022 0.000 1.165 130 T HN 0.482 nan 8.240 nan 0.000 0.482 131 G N 1.919 110.768 108.800 0.083 0.000 2.601 131 G HA2 0.321 4.281 3.960 -0.000 0.000 0.252 131 G HA3 0.321 4.281 3.960 -0.000 0.000 0.252 131 G C -0.140 174.655 174.900 -0.175 0.000 1.294 131 G CA -0.081 45.066 45.100 0.077 0.000 0.912 131 G HN 1.605 nan 8.290 nan 0.000 0.574 132 A N -1.395 121.198 122.820 -0.378 0.000 2.515 132 A HA 0.929 5.249 4.320 -0.000 0.000 0.296 132 A C -0.166 177.206 177.584 -0.354 0.000 1.094 132 A CA 0.694 52.423 52.037 -0.513 0.000 0.718 132 A CB 1.856 20.285 19.000 -0.952 0.000 1.307 132 A HN 1.914 nan 8.150 nan 0.000 0.408 133 S N -0.414 115.070 115.700 -0.360 0.000 2.538 133 S HA 0.753 5.222 4.470 -0.000 0.000 0.288 133 S C -0.355 173.984 174.600 -0.435 0.000 1.108 133 S CA -0.213 57.747 58.200 -0.400 0.000 0.971 133 S CB 1.533 64.448 63.200 -0.475 0.000 1.041 133 S HN 1.829 nan 8.310 nan 0.000 0.483 134 V N -0.329 119.263 119.914 -0.536 0.000 3.165 134 V HA 0.856 4.976 4.120 -0.000 0.000 0.309 134 V C -1.875 173.792 176.094 -0.712 0.000 1.267 134 V CA -1.077 60.940 62.300 -0.471 0.000 1.067 134 V CB 1.458 33.220 31.823 -0.102 0.000 1.082 134 V HN 0.708 nan 8.190 nan 0.000 0.451 135 F N 0.316 120.192 119.950 -0.123 0.000 2.556 135 F HA 0.908 5.435 4.527 -0.001 0.000 0.314 135 F C 0.387 176.150 175.800 -0.063 0.000 1.106 135 F CA -0.318 57.620 58.000 -0.104 0.000 0.911 135 F CB 2.193 41.087 39.000 -0.178 0.000 1.190 135 F HN 0.900 nan 8.300 nan 0.000 0.448 136 A N 2.532 125.500 122.820 0.246 0.000 2.317 136 A HA 0.741 5.060 4.320 -0.000 0.000 0.327 136 A C -2.154 175.708 177.584 0.464 0.000 1.178 136 A CA -0.617 51.609 52.037 0.315 0.000 0.817 136 A CB 0.830 20.063 19.000 0.388 0.000 1.189 136 A HN 0.752 nan 8.150 nan 0.000 0.489 137 Y N 2.151 122.636 120.300 0.308 0.000 2.386 137 Y HA 0.298 4.848 4.550 -0.000 0.000 0.334 137 Y C -0.027 175.997 175.900 0.206 0.000 1.002 137 Y CA -0.588 57.689 58.100 0.294 0.000 1.068 137 Y CB 1.195 39.746 38.460 0.151 0.000 1.203 137 Y HN 0.831 nan 8.280 nan 0.000 0.443 138 H N 5.758 124.691 119.070 -0.227 0.000 3.046 138 H HA 0.400 4.956 4.556 -0.000 0.000 0.303 138 H C -0.666 174.510 175.328 -0.254 0.000 1.002 138 H CA 1.158 56.894 56.048 -0.521 0.000 1.460 138 H CB 0.280 29.720 29.762 -0.537 0.000 1.493 138 H HN 0.612 nan 8.280 nan 0.000 0.559 139 V N 3.169 122.941 119.914 -0.236 0.000 3.141 139 V HA 0.194 4.313 4.120 -0.000 0.000 0.312 139 V C 0.821 176.907 176.094 -0.014 0.000 1.157 139 V CA -0.987 61.336 62.300 0.038 0.000 1.041 139 V CB 1.608 33.550 31.823 0.199 0.000 1.071 139 V HN 0.585 nan 8.190 nan 0.000 0.441 140 L N 0.026 121.291 121.223 0.070 0.000 2.131 140 L HA 0.325 4.664 4.340 -0.000 0.000 0.206 140 L C 0.992 177.889 176.870 0.046 0.000 1.087 140 L CA 1.873 56.746 54.840 0.055 0.000 0.767 140 L CB -0.270 41.823 42.059 0.057 0.000 0.917 140 L HN 0.852 nan 8.230 nan 0.000 0.441 141 D N 0.280 120.732 120.400 0.086 0.000 2.683 141 D HA 0.210 4.849 4.640 -0.000 0.000 0.309 141 D C -1.740 174.646 176.300 0.143 0.000 1.238 141 D CA -1.235 52.812 54.000 0.078 0.000 0.936 141 D CB 0.770 41.596 40.800 0.044 0.000 1.001 141 D HN 0.224 nan 8.370 nan 0.000 0.505 142 P HA -0.193 nan 4.420 nan 0.000 0.218 142 P C 1.339 178.734 177.300 0.159 0.000 1.146 142 P CA 1.017 64.235 63.100 0.197 0.000 0.813 142 P CB 0.345 32.099 31.700 0.089 0.000 0.778 143 E N 0.936 121.176 120.200 0.066 0.000 2.401 143 E HA -0.184 4.165 4.350 -0.000 0.000 0.199 143 E C 1.638 178.211 176.600 -0.046 0.000 1.023 143 E CA 0.875 57.288 56.400 0.021 0.000 0.859 143 E CB -0.678 29.024 29.700 0.003 0.000 0.780 143 E HN 0.292 nan 8.360 nan 0.000 0.523 144 R N -0.743 119.666 120.500 -0.151 0.000 2.310 144 R HA 0.159 4.499 4.340 -0.000 0.000 0.202 144 R C 0.009 175.937 176.300 -0.620 0.000 0.933 144 R CA 0.314 56.158 56.100 -0.427 0.000 1.054 144 R CB 0.227 30.143 30.300 -0.639 0.000 0.985 144 R HN 0.177 nan 8.270 nan 0.000 0.489 145 Y N -1.974 118.391 120.300 0.109 0.000 2.857 145 Y HA 0.465 5.015 4.550 -0.001 0.000 0.318 145 Y C 0.858 176.837 175.900 0.130 0.000 1.313 145 Y CA -1.501 56.691 58.100 0.152 0.000 1.117 145 Y CB 0.498 39.098 38.460 0.233 0.000 1.344 145 Y HN -0.170 nan 8.280 nan 0.000 0.525 146 G N 0.652 109.665 108.800 0.355 0.000 2.378 146 G HA2 0.455 4.415 3.960 -0.000 0.000 0.255 146 G HA3 0.455 4.415 3.960 -0.000 0.000 0.255 146 G C -1.182 173.848 174.900 0.217 0.000 1.270 146 G CA -0.152 45.086 45.100 0.229 0.000 0.876 146 G HN 0.313 nan 8.290 nan 0.000 0.521 147 V N 2.709 122.715 119.914 0.153 0.000 2.581 147 V HA 0.551 4.671 4.120 -0.000 0.000 0.303 147 V C -0.042 176.094 176.094 0.070 0.000 1.041 147 V CA -0.870 61.510 62.300 0.134 0.000 0.907 147 V CB 1.734 33.625 31.823 0.114 0.000 0.994 147 V HN 0.611 nan 8.190 nan 0.000 0.442 148 V N 4.073 124.014 119.914 0.044 0.000 2.495 148 V HA 0.592 4.711 4.120 -0.000 0.000 0.298 148 V C -0.330 175.639 176.094 -0.207 0.000 1.031 148 V CA -0.238 61.991 62.300 -0.117 0.000 0.871 148 V CB 1.649 33.350 31.823 -0.202 0.000 0.988 148 V HN 1.038 nan 8.190 nan 0.000 0.432 149 E N 5.016 125.061 120.200 -0.259 0.000 2.191 149 E HA 0.500 4.850 4.350 -0.000 0.000 0.278 149 E C -1.653 174.735 176.600 -0.353 0.000 0.972 149 E CA -0.568 55.729 56.400 -0.171 0.000 0.804 149 E CB 1.329 30.992 29.700 -0.063 0.000 1.110 149 E HN 0.655 nan 8.360 nan 0.000 0.394 150 F N 2.302 122.274 119.950 0.035 0.000 2.522 150 F HA 0.204 4.730 4.527 -0.000 0.000 0.324 150 F C 0.566 176.376 175.800 0.016 0.000 1.077 150 F CA -0.878 57.125 58.000 0.005 0.000 0.944 150 F CB 1.157 40.137 39.000 -0.033 0.000 1.175 150 F HN 0.452 nan 8.300 nan 0.000 0.468 151 D N 0.679 121.187 120.400 0.180 0.000 2.411 151 D HA 0.083 4.723 4.640 -0.000 0.000 0.251 151 D C 0.475 176.844 176.300 0.115 0.000 1.201 151 D CA -0.369 53.700 54.000 0.114 0.000 0.996 151 D CB 0.615 41.458 40.800 0.072 0.000 1.101 151 D HN 0.652 nan 8.370 nan 0.000 0.504 152 Q N -0.230 119.615 119.800 0.076 0.000 2.297 152 Q HA -0.006 4.333 4.340 -0.000 0.000 0.208 152 Q C 1.806 177.831 176.000 0.041 0.000 0.981 152 Q CA 1.426 57.263 55.803 0.057 0.000 0.876 152 Q CB -0.221 28.543 28.738 0.043 0.000 0.921 152 Q HN 0.742 nan 8.270 nan 0.000 0.446 153 G N -0.805 108.022 108.800 0.045 0.000 2.920 153 G HA2 0.195 4.155 3.960 -0.000 0.000 0.208 153 G HA3 0.195 4.155 3.960 -0.000 0.000 0.208 153 G C 0.878 175.794 174.900 0.026 0.000 1.159 153 G CA 0.255 45.372 45.100 0.030 0.000 0.784 153 G HN 0.457 nan 8.290 nan 0.000 0.535 154 G N -0.380 108.449 108.800 0.048 0.000 2.157 154 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.248 154 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.248 154 G C 0.338 175.339 174.900 0.169 0.000 0.979 154 G CA 0.265 45.369 45.100 0.007 0.000 0.650 154 G HN 0.570 nan 8.290 nan 0.000 0.529 155 K N 0.728 121.247 120.400 0.198 0.000 2.205 155 K HA 0.655 4.975 4.320 -0.000 0.000 0.279 155 K C 0.732 177.457 176.600 0.209 0.000 1.027 155 K CA 0.053 56.459 56.287 0.198 0.000 0.932 155 K CB 1.470 34.023 32.500 0.089 0.000 1.032 155 K HN 0.494 nan 8.250 nan 0.000 0.466 156 A N 3.356 126.241 122.820 0.107 0.000 2.492 156 A HA 0.138 4.458 4.320 -0.000 0.000 0.254 156 A C 0.845 178.362 177.584 -0.112 0.000 1.091 156 A CA -0.012 51.904 52.037 -0.203 0.000 0.768 156 A CB -0.597 18.276 19.000 -0.211 0.000 1.028 156 A HN 0.944 nan 8.150 nan 0.000 0.498 157 I N 0.236 120.725 120.570 -0.135 0.000 4.403 157 I HA 0.319 4.488 4.170 -0.000 0.000 0.331 157 I C 0.369 176.449 176.117 -0.061 0.000 1.327 157 I CA 0.423 61.684 61.300 -0.065 0.000 1.175 157 I CB 0.185 38.169 38.000 -0.026 0.000 1.165 157 I HN 0.562 nan 8.210 nan 0.000 0.413 158 S N 0.755 116.400 115.700 -0.092 0.000 2.587 158 S HA 0.748 5.218 4.470 -0.000 0.000 0.269 158 S C -1.354 173.210 174.600 -0.060 0.000 1.154 158 S CA -0.734 57.434 58.200 -0.054 0.000 0.824 158 S CB 2.082 65.264 63.200 -0.031 0.000 1.118 158 S HN 0.219 nan 8.310 nan 0.000 0.462 159 L N 0.955 122.164 121.223 -0.022 0.000 2.431 159 L HA 0.684 5.023 4.340 -0.000 0.000 0.266 159 L C -0.910 175.973 176.870 0.021 0.000 0.978 159 L CA -0.450 54.390 54.840 0.000 0.000 0.822 159 L CB 2.272 44.341 42.059 0.017 0.000 1.310 159 L HN 0.824 nan 8.230 nan 0.000 0.409 160 E N 1.631 121.855 120.200 0.039 0.000 2.308 160 E HA 0.311 4.661 4.350 -0.000 0.000 0.275 160 E C -1.519 175.122 176.600 0.068 0.000 0.890 160 E CA -0.880 55.547 56.400 0.046 0.000 0.754 160 E CB 3.249 32.972 29.700 0.038 0.000 1.207 160 E HN 0.340 nan 8.360 nan 0.000 0.426 161 E N 2.482 122.719 120.200 0.062 0.000 2.115 161 E HA 0.124 4.474 4.350 -0.000 0.000 0.282 161 E C -1.024 175.611 176.600 0.059 0.000 0.987 161 E CA -0.316 56.129 56.400 0.075 0.000 0.797 161 E CB 0.403 30.143 29.700 0.067 0.000 1.086 161 E HN 0.407 nan 8.360 nan 0.000 0.397 162 K N 3.761 124.200 120.400 0.064 0.000 3.490 162 K HA -0.142 4.178 4.320 -0.000 0.000 0.273 162 K C -2.210 174.405 176.600 0.025 0.000 0.916 162 K CA 0.600 56.905 56.287 0.030 0.000 0.718 162 K CB -1.175 31.329 32.500 0.008 0.000 1.477 162 K HN 0.531 nan 8.250 nan 0.000 0.452 163 P HA -0.000 nan 4.420 nan 0.000 0.280 163 P C 0.934 178.246 177.300 0.021 0.000 1.244 163 P CA -0.225 62.892 63.100 0.028 0.000 0.784 163 P CB 0.870 32.592 31.700 0.037 0.000 0.913 164 L N 1.580 122.812 121.223 0.015 0.000 2.191 164 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 164 L C 0.938 177.817 176.870 0.015 0.000 1.103 164 L CA 1.661 56.508 54.840 0.011 0.000 0.769 164 L CB -0.216 41.849 42.059 0.009 0.000 0.908 164 L HN 0.491 nan 8.230 nan 0.000 0.438 165 E N -0.115 120.097 120.200 0.020 0.000 3.037 165 E HA 0.237 4.587 4.350 -0.000 0.000 0.220 165 E C -2.288 174.330 176.600 0.029 0.000 1.142 165 E CA -1.809 54.605 56.400 0.023 0.000 0.888 165 E CB 0.993 30.705 29.700 0.020 0.000 1.329 165 E HN 0.054 nan 8.360 nan 0.000 0.409 166 P HA -0.043 nan 4.420 nan 0.000 0.264 166 P C 0.210 177.537 177.300 0.045 0.000 1.183 166 P CA 0.157 63.283 63.100 0.044 0.000 0.763 166 P CB 0.828 32.556 31.700 0.046 0.000 0.807 167 K N 0.465 120.895 120.400 0.050 0.000 2.426 167 K HA 0.098 4.418 4.320 -0.000 0.000 0.193 167 K C 0.755 177.402 176.600 0.079 0.000 1.028 167 K CA 0.366 56.685 56.287 0.054 0.000 1.047 167 K CB 0.188 32.713 32.500 0.042 0.000 0.821 167 K HN 0.673 nan 8.250 nan 0.000 0.513 168 S N -1.705 114.049 115.700 0.089 0.000 2.703 168 S HA 0.252 4.722 4.470 -0.000 0.000 0.273 168 S C -0.703 173.929 174.600 0.053 0.000 1.178 168 S CA -1.049 57.225 58.200 0.123 0.000 0.838 168 S CB 0.623 63.975 63.200 0.254 0.000 1.178 168 S HN -0.045 nan 8.310 nan 0.000 0.494 169 N N -0.146 118.526 118.700 -0.047 0.000 2.251 169 N HA 0.225 4.965 4.740 -0.000 0.000 0.217 169 N C -1.369 173.879 175.510 -0.437 0.000 1.124 169 N CA 0.175 53.040 53.050 -0.308 0.000 0.843 169 N CB -0.004 38.088 38.487 -0.658 0.000 1.024 169 N HN 0.524 nan 8.380 nan 0.000 0.501 170 Y N 1.085 121.403 120.300 0.029 0.000 2.383 170 Y HA 0.428 4.978 4.550 -0.001 0.000 0.344 170 Y C 0.609 176.588 175.900 0.132 0.000 0.986 170 Y CA -0.772 57.405 58.100 0.128 0.000 1.175 170 Y CB 0.963 39.611 38.460 0.313 0.000 1.152 170 Y HN -0.056 nan 8.280 nan 0.000 0.511 171 A N 3.257 126.212 122.820 0.225 0.000 2.304 171 A HA 0.652 4.971 4.320 -0.000 0.000 0.301 171 A C -0.723 176.920 177.584 0.098 0.000 1.132 171 A CA -0.695 51.458 52.037 0.193 0.000 0.819 171 A CB 0.549 19.642 19.000 0.155 0.000 1.094 171 A HN 0.532 nan 8.150 nan 0.000 0.492 172 V N 2.734 122.698 119.914 0.083 0.000 2.432 172 V HA 0.331 4.450 4.120 -0.000 0.000 0.271 172 V C 1.232 177.223 176.094 -0.170 0.000 1.046 172 V CA 0.248 62.560 62.300 0.021 0.000 0.945 172 V CB 0.702 32.606 31.823 0.137 0.000 0.992 172 V HN 1.143 nan 8.190 nan 0.000 0.471 173 T N 2.086 116.362 114.554 -0.463 0.000 2.771 173 T HA 0.332 4.682 4.350 -0.000 0.000 0.290 173 T C 0.988 175.447 174.700 -0.402 0.000 1.005 173 T CA 0.066 61.612 62.100 -0.923 0.000 0.944 173 T CB 1.131 69.085 68.868 -1.524 0.000 1.147 173 T HN 0.818 nan 8.240 nan 0.000 0.534 174 G N 0.394 109.108 108.800 -0.143 0.000 3.581 174 G HA2 0.462 4.421 3.960 -0.000 0.000 0.255 174 G HA3 0.462 4.421 3.960 -0.000 0.000 0.255 174 G C -0.653 174.106 174.900 -0.234 0.000 1.121 174 G CA -0.303 44.779 45.100 -0.030 0.000 1.739 174 G HN 0.650 nan 8.290 nan 0.000 0.646 175 L N 0.532 121.318 121.223 -0.727 0.000 2.516 175 L HA 0.666 5.006 4.340 -0.000 0.000 0.267 175 L C -1.928 174.589 176.870 -0.588 0.000 0.957 175 L CA -1.583 52.997 54.840 -0.433 0.000 0.860 175 L CB 1.261 43.144 42.059 -0.294 0.000 1.265 175 L HN 0.187 nan 8.230 nan 0.000 0.403 176 Y N 4.610 124.869 120.300 -0.067 0.000 2.421 176 Y HA 0.634 5.184 4.550 -0.001 0.000 0.339 176 Y C -0.998 174.615 175.900 -0.479 0.000 0.996 176 Y CA -0.701 57.270 58.100 -0.216 0.000 1.046 176 Y CB 1.877 40.258 38.460 -0.132 0.000 1.226 176 Y HN 0.376 nan 8.280 nan 0.000 0.445 177 F N 2.847 122.518 119.950 -0.465 0.000 2.444 177 F HA 0.595 5.122 4.527 -0.000 0.000 0.342 177 F C -0.745 174.688 175.800 -0.611 0.000 1.121 177 F CA -1.127 56.647 58.000 -0.377 0.000 0.997 177 F CB 0.998 39.862 39.000 -0.225 0.000 1.130 177 F HN 0.379 nan 8.300 nan 0.000 0.454 178 Y N 1.175 121.543 120.300 0.112 0.000 2.570 178 Y HA 0.351 4.901 4.550 -0.000 0.000 0.345 178 Y C -0.035 175.882 175.900 0.029 0.000 1.014 178 Y CA -1.260 56.820 58.100 -0.033 0.000 1.063 178 Y CB 1.565 39.977 38.460 -0.081 0.000 1.272 178 Y HN 0.583 nan 8.280 nan 0.000 0.477 179 D N -0.551 119.971 120.400 0.204 0.000 2.511 179 D HA 0.102 4.742 4.640 -0.000 0.000 0.283 179 D C 0.067 176.463 176.300 0.160 0.000 1.198 179 D CA -0.385 53.710 54.000 0.159 0.000 1.097 179 D CB 0.265 41.148 40.800 0.138 0.000 1.160 179 D HN 0.607 nan 8.370 nan 0.000 0.589 180 Q N -1.108 118.760 119.800 0.113 0.000 2.444 180 Q HA 0.043 4.383 4.340 -0.000 0.000 0.206 180 Q C 1.580 177.608 176.000 0.048 0.000 0.948 180 Q CA 0.412 56.260 55.803 0.075 0.000 0.946 180 Q CB -0.002 28.764 28.738 0.048 0.000 1.027 180 Q HN 0.435 nan 8.270 nan 0.000 0.513 181 Q N -0.280 119.564 119.800 0.073 0.000 2.331 181 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 181 Q C 2.083 178.031 176.000 -0.087 0.000 0.944 181 Q CA 0.624 56.414 55.803 -0.021 0.000 0.892 181 Q CB 0.104 28.792 28.738 -0.082 0.000 0.983 181 Q HN 0.251 nan 8.270 nan 0.000 0.482 182 V N 0.435 120.309 119.914 -0.067 0.000 2.332 182 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 182 V C 2.074 177.974 176.094 -0.322 0.000 1.055 182 V CA 1.504 63.600 62.300 -0.341 0.000 1.038 182 V CB -0.139 31.199 31.823 -0.808 0.000 0.651 182 V HN 0.182 nan 8.190 nan 0.000 0.450 183 V N 0.355 120.185 119.914 -0.141 0.000 2.295 183 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 183 V C 2.348 178.406 176.094 -0.060 0.000 1.049 183 V CA 2.477 64.755 62.300 -0.037 0.000 1.024 183 V CB -0.790 31.058 31.823 0.042 0.000 0.648 183 V HN 0.597 nan 8.190 nan 0.000 0.447 184 D N -0.274 120.082 120.400 -0.073 0.000 2.178 184 D HA -0.071 4.568 4.640 -0.000 0.000 0.202 184 D C 2.094 178.332 176.300 -0.103 0.000 0.974 184 D CA 1.097 55.055 54.000 -0.070 0.000 0.841 184 D CB -0.096 40.664 40.800 -0.066 0.000 0.953 184 D HN 0.398 nan 8.370 nan 0.000 0.478 185 I N 1.291 121.764 120.570 -0.161 0.000 2.179 185 I HA -0.264 3.905 4.170 -0.000 0.000 0.242 185 I C 2.474 178.507 176.117 -0.141 0.000 1.088 185 I CA 1.092 62.281 61.300 -0.186 0.000 1.357 185 I CB -0.151 37.682 38.000 -0.278 0.000 1.051 185 I HN -0.076 nan 8.210 nan 0.000 0.409 186 A N 0.520 123.253 122.820 -0.145 0.000 1.972 186 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 186 A C 2.344 179.910 177.584 -0.030 0.000 1.169 186 A CA 1.316 53.309 52.037 -0.072 0.000 0.635 186 A CB -0.543 18.448 19.000 -0.014 0.000 0.810 186 A HN 0.307 nan 8.150 nan 0.000 0.446 187 R N -0.259 120.224 120.500 -0.029 0.000 2.105 187 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 187 R C 0.662 176.949 176.300 -0.022 0.000 1.135 187 R CA 1.534 57.625 56.100 -0.015 0.000 0.967 187 R CB -0.220 30.070 30.300 -0.016 0.000 0.861 187 R HN 0.430 nan 8.270 nan 0.000 0.442 188 D N 0.041 120.419 120.400 -0.038 0.000 2.339 188 D HA 0.065 4.705 4.640 -0.000 0.000 0.217 188 D C 0.294 176.575 176.300 -0.032 0.000 1.050 188 D CA 0.256 54.235 54.000 -0.035 0.000 0.856 188 D CB 0.159 40.932 40.800 -0.046 0.000 0.922 188 D HN 0.123 nan 8.370 nan 0.000 0.518 189 L N 0.833 122.037 121.223 -0.031 0.000 2.464 189 L HA 0.125 4.465 4.340 -0.000 0.000 0.264 189 L C 0.834 177.696 176.870 -0.013 0.000 1.199 189 L CA 0.120 54.945 54.840 -0.024 0.000 0.818 189 L CB 0.558 42.604 42.059 -0.020 0.000 1.102 189 L HN -0.336 nan 8.230 nan 0.000 0.473 190 K N 1.677 122.071 120.400 -0.010 0.000 2.318 190 K HA 0.500 4.820 4.320 -0.000 0.000 0.249 190 K C -2.401 174.198 176.600 -0.000 0.000 0.942 190 K CA -2.099 54.185 56.287 -0.005 0.000 0.808 190 K CB 1.449 33.945 32.500 -0.006 0.000 1.189 190 K HN 0.167 nan 8.250 nan 0.000 0.428 191 P HA -0.023 nan 4.420 nan 0.000 0.266 191 P C 0.003 177.306 177.300 0.006 0.000 1.193 191 P CA 0.153 63.257 63.100 0.006 0.000 0.770 191 P CB 0.473 32.177 31.700 0.007 0.000 0.836 192 S N 3.149 118.854 115.700 0.009 0.000 2.661 192 S HA 0.303 4.772 4.470 -0.000 0.000 0.265 192 S C -1.578 173.028 174.600 0.009 0.000 1.225 192 S CA -0.885 57.321 58.200 0.009 0.000 0.986 192 S CB -0.363 62.845 63.200 0.014 0.000 1.008 192 S HN 0.216 nan 8.310 nan 0.000 0.565 193 P HA -0.087 nan 4.420 nan 0.000 0.215 193 P C 1.343 178.649 177.300 0.009 0.000 1.157 193 P CA 1.344 64.449 63.100 0.008 0.000 0.874 193 P CB -0.052 31.653 31.700 0.008 0.000 0.790 194 R N -1.583 118.923 120.500 0.011 0.000 2.303 194 R HA -0.001 4.339 4.340 -0.000 0.000 0.225 194 R C 1.221 177.528 176.300 0.012 0.000 1.114 194 R CA 1.001 57.108 56.100 0.011 0.000 1.007 194 R CB -0.991 29.318 30.300 0.014 0.000 0.861 194 R HN 0.263 nan 8.270 nan 0.000 0.471 195 G N 1.392 110.199 108.800 0.012 0.000 2.182 195 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 195 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 195 G C -0.375 174.534 174.900 0.014 0.000 1.042 195 G CA 0.047 45.154 45.100 0.012 0.000 0.775 195 G HN 0.286 nan 8.290 nan 0.000 0.501 196 E N -0.812 119.398 120.200 0.017 0.000 2.299 196 E HA 0.573 4.923 4.350 -0.000 0.000 0.265 196 E C 0.123 176.734 176.600 0.018 0.000 0.911 196 E CA -0.997 55.415 56.400 0.020 0.000 0.789 196 E CB 1.608 31.323 29.700 0.026 0.000 1.246 196 E HN 0.214 nan 8.360 nan 0.000 0.427 197 L N 2.289 123.524 121.223 0.020 0.000 2.268 197 L HA 0.203 4.542 4.340 -0.000 0.000 0.289 197 L C 0.365 177.249 176.870 0.024 0.000 1.064 197 L CA -0.333 54.518 54.840 0.018 0.000 0.824 197 L CB 0.247 42.318 42.059 0.020 0.000 1.202 197 L HN 0.162 nan 8.230 nan 0.000 0.433 198 E N 3.099 123.311 120.200 0.020 0.000 2.227 198 E HA 0.065 4.414 4.350 -0.000 0.000 0.282 198 E C 0.780 177.388 176.600 0.013 0.000 1.015 198 E CA -0.479 55.936 56.400 0.026 0.000 0.823 198 E CB 2.540 32.258 29.700 0.030 0.000 1.081 198 E HN 0.459 nan 8.360 nan 0.000 0.396 199 I N 2.985 123.559 120.570 0.006 0.000 2.567 199 I HA -0.223 3.947 4.170 -0.000 0.000 0.257 199 I C 1.867 177.976 176.117 -0.013 0.000 1.184 199 I CA 1.597 62.868 61.300 -0.047 0.000 1.451 199 I CB -0.101 37.804 38.000 -0.159 0.000 1.089 199 I HN 0.466 nan 8.210 nan 0.000 0.441 200 T N 0.221 114.796 114.554 0.034 0.000 2.821 200 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 200 T C 1.470 176.196 174.700 0.043 0.000 1.046 200 T CA 1.573 63.709 62.100 0.061 0.000 1.139 200 T CB -0.263 68.651 68.868 0.077 0.000 0.871 200 T HN 0.353 nan 8.240 nan 0.000 0.454 201 D N 0.693 121.106 120.400 0.022 0.000 2.178 201 D HA -0.017 4.623 4.640 -0.000 0.000 0.202 201 D C 2.171 178.470 176.300 -0.001 0.000 0.974 201 D CA 0.441 54.446 54.000 0.008 0.000 0.841 201 D CB -0.369 40.429 40.800 -0.003 0.000 0.953 201 D HN 0.211 nan 8.370 nan 0.000 0.478 202 V N 1.608 121.515 119.914 -0.012 0.000 2.307 202 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 202 V C 1.983 178.140 176.094 0.104 0.000 1.045 202 V CA 1.396 63.677 62.300 -0.033 0.000 1.024 202 V CB -0.359 31.379 31.823 -0.141 0.000 0.651 202 V HN 0.170 nan 8.190 nan 0.000 0.449 203 N N 0.051 118.834 118.700 0.138 0.000 2.244 203 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 203 N C 1.943 177.547 175.510 0.156 0.000 1.016 203 N CA 1.058 54.233 53.050 0.209 0.000 0.866 203 N CB -0.437 38.150 38.487 0.167 0.000 0.980 203 N HN 0.414 nan 8.380 nan 0.000 0.430 204 R N 0.848 121.399 120.500 0.086 0.000 2.120 204 R HA 0.005 4.344 4.340 -0.000 0.000 0.234 204 R C 1.903 178.225 176.300 0.038 0.000 1.123 204 R CA 1.142 57.273 56.100 0.051 0.000 0.975 204 R CB -0.073 30.243 30.300 0.026 0.000 0.866 204 R HN 0.172 nan 8.270 nan 0.000 0.446 205 A N -0.208 122.622 122.820 0.015 0.000 1.902 205 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 205 A C 1.793 179.334 177.584 -0.072 0.000 1.181 205 A CA 1.080 53.077 52.037 -0.066 0.000 0.623 205 A CB -0.660 18.248 19.000 -0.153 0.000 0.818 205 A HN 0.445 nan 8.150 nan 0.000 0.443 206 Y N -1.075 119.218 120.300 -0.011 0.000 2.293 206 Y HA -0.098 4.451 4.550 -0.001 0.000 0.291 206 Y C 2.194 178.092 175.900 -0.005 0.000 1.137 206 Y CA 1.246 59.346 58.100 0.000 0.000 1.202 206 Y CB -0.156 38.324 38.460 0.033 0.000 0.990 206 Y HN 0.359 nan 8.280 nan 0.000 0.537 207 L N 0.411 121.718 121.223 0.139 0.000 2.093 207 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 207 L C 1.834 178.725 176.870 0.035 0.000 1.085 207 L CA 1.826 56.708 54.840 0.070 0.000 0.755 207 L CB -0.483 41.600 42.059 0.041 0.000 0.904 207 L HN 0.149 nan 8.230 nan 0.000 0.435 208 E N -0.669 119.542 120.200 0.019 0.000 2.409 208 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 208 E C 1.524 178.121 176.600 -0.005 0.000 1.024 208 E CA 0.424 56.824 56.400 -0.001 0.000 0.861 208 E CB 0.063 29.755 29.700 -0.014 0.000 0.788 208 E HN 0.478 nan 8.360 nan 0.000 0.521 209 R N -0.723 119.778 120.500 0.002 0.000 2.432 209 R HA 0.121 4.461 4.340 -0.000 0.000 0.260 209 R C 0.827 177.138 176.300 0.020 0.000 0.935 209 R CA 0.396 56.494 56.100 -0.003 0.000 1.080 209 R CB 0.975 31.260 30.300 -0.024 0.000 1.155 209 R HN 0.147 nan 8.270 nan 0.000 0.531 210 G N 1.313 110.130 108.800 0.029 0.000 2.198 210 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 210 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 210 G C 0.390 175.316 174.900 0.045 0.000 1.025 210 G CA 0.284 45.402 45.100 0.029 0.000 0.769 210 G HN 0.441 nan 8.290 nan 0.000 0.507 211 Q N -1.424 118.427 119.800 0.086 0.000 2.135 211 Q HA 0.414 4.754 4.340 -0.000 0.000 0.222 211 Q C 0.329 176.392 176.000 0.105 0.000 0.808 211 Q CA -0.412 55.460 55.803 0.115 0.000 1.049 211 Q CB 0.909 29.761 28.738 0.190 0.000 1.168 211 Q HN 0.472 nan 8.270 nan 0.000 0.483 212 L N 0.915 122.181 121.223 0.071 0.000 2.282 212 L HA 0.446 4.786 4.340 -0.000 0.000 0.288 212 L C -0.519 176.321 176.870 -0.050 0.000 1.033 212 L CA -0.098 54.743 54.840 0.002 0.000 0.807 212 L CB 1.769 43.856 42.059 0.047 0.000 1.209 212 L HN -0.123 nan 8.230 nan 0.000 0.423 213 S N 4.579 120.210 115.700 -0.115 0.000 2.451 213 S HA 0.737 5.206 4.470 -0.000 0.000 0.301 213 S C -0.898 173.601 174.600 -0.167 0.000 1.116 213 S CA -0.588 57.537 58.200 -0.125 0.000 1.093 213 S CB 1.223 64.329 63.200 -0.157 0.000 1.017 213 S HN 0.490 nan 8.310 nan 0.000 0.482 214 V N 5.625 125.481 119.914 -0.097 0.000 2.325 214 V HA 0.443 4.563 4.120 -0.000 0.000 0.280 214 V C -0.368 175.710 176.094 -0.026 0.000 1.016 214 V CA -0.682 61.577 62.300 -0.069 0.000 0.818 214 V CB 1.160 33.006 31.823 0.037 0.000 1.019 214 V HN 0.851 nan 8.190 nan 0.000 0.434 215 E N 4.013 124.140 120.200 -0.123 0.000 2.266 215 E HA 0.443 4.792 4.350 -0.000 0.000 0.277 215 E C -0.436 176.235 176.600 0.119 0.000 1.018 215 E CA -0.716 55.680 56.400 -0.007 0.000 0.840 215 E CB 2.481 32.187 29.700 0.010 0.000 1.082 215 E HN 0.349 nan 8.360 nan 0.000 0.395 216 I N 2.566 123.184 120.570 0.080 0.000 2.496 216 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 216 I C 0.599 176.844 176.117 0.212 0.000 1.080 216 I CA -0.034 61.329 61.300 0.106 0.000 1.404 216 I CB 0.271 38.263 38.000 -0.014 0.000 1.403 216 I HN 0.433 nan 8.210 nan 0.000 0.539 217 M N 5.871 125.643 119.600 0.287 0.000 2.066 217 M HA 0.466 4.945 4.480 -0.000 0.000 0.340 217 M C 0.327 176.904 176.300 0.462 0.000 1.053 217 M CA -0.393 55.085 55.300 0.296 0.000 0.983 217 M CB 0.890 33.594 32.600 0.173 0.000 1.520 217 M HN 0.691 nan 8.290 nan 0.000 0.428 218 G N 3.750 112.837 108.800 0.478 0.000 2.636 218 G HA2 0.115 4.075 3.960 -0.000 0.000 0.246 218 G HA3 0.115 4.075 3.960 -0.000 0.000 0.246 218 G C 0.725 175.794 174.900 0.282 0.000 1.216 218 G CA -0.660 44.636 45.100 0.326 0.000 0.854 218 G HN 0.996 nan 8.290 nan 0.000 0.572 219 R N 0.107 120.662 120.500 0.091 0.000 2.316 219 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 219 R C 1.863 178.213 176.300 0.083 0.000 1.137 219 R CA 1.388 57.489 56.100 0.001 0.000 1.012 219 R CB -0.427 29.839 30.300 -0.057 0.000 0.859 219 R HN 0.479 nan 8.270 nan 0.000 0.474 220 G N 0.042 108.896 108.800 0.090 0.000 2.551 220 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.216 220 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.216 220 G C -0.002 174.924 174.900 0.042 0.000 1.137 220 G CA -0.106 45.006 45.100 0.021 0.000 0.798 220 G HN 0.234 nan 8.290 nan 0.000 0.536 221 Y N 0.064 120.502 120.300 0.230 0.000 2.334 221 Y HA 0.540 5.089 4.550 -0.000 0.000 0.325 221 Y C 0.594 176.681 175.900 0.311 0.000 1.308 221 Y CA -0.587 57.652 58.100 0.232 0.000 1.389 221 Y CB 1.242 39.826 38.460 0.207 0.000 1.328 221 Y HN 0.085 nan 8.280 nan 0.000 0.532 222 A N 1.322 124.377 122.820 0.392 0.000 2.288 222 A HA 0.451 4.771 4.320 -0.000 0.000 0.320 222 A C -1.934 175.658 177.584 0.014 0.000 1.217 222 A CA -0.429 51.720 52.037 0.186 0.000 0.840 222 A CB 0.002 18.976 19.000 -0.043 0.000 1.179 222 A HN 0.758 nan 8.150 nan 0.000 0.504 223 W N 5.302 126.361 121.300 -0.402 0.000 2.453 223 W HA 0.613 5.272 4.660 -0.001 0.000 0.310 223 W C -1.887 174.312 176.519 -0.534 0.000 1.000 223 W CA -0.863 56.021 57.345 -0.768 0.000 1.367 223 W CB 0.649 29.263 29.460 -1.411 0.000 1.269 223 W HN 0.551 nan 8.180 nan 0.000 0.418 224 L N 5.447 126.165 121.223 -0.842 0.000 2.330 224 L HA 0.600 4.939 4.340 -0.000 0.000 0.271 224 L C -0.316 176.060 176.870 -0.824 0.000 1.013 224 L CA -1.040 53.340 54.840 -0.767 0.000 0.816 224 L CB 1.815 43.555 42.059 -0.532 0.000 1.287 224 L HN 0.428 nan 8.230 nan 0.000 0.435 225 D N -1.678 118.344 120.400 -0.631 0.000 2.738 225 D HA 0.282 4.922 4.640 -0.000 0.000 0.237 225 D C -0.031 176.119 176.300 -0.250 0.000 1.123 225 D CA -0.599 53.142 54.000 -0.431 0.000 0.856 225 D CB 1.921 42.484 40.800 -0.395 0.000 1.552 225 D HN 0.508 nan 8.370 nan 0.000 0.480 226 T N -0.500 113.953 114.554 -0.169 0.000 3.284 226 T HA 0.360 4.710 4.350 -0.000 0.000 0.249 226 T C 1.482 176.135 174.700 -0.078 0.000 0.944 226 T CA -0.194 61.837 62.100 -0.115 0.000 0.919 226 T CB -0.067 68.747 68.868 -0.090 0.000 1.089 226 T HN 0.514 nan 8.240 nan 0.000 0.576 227 G N 1.920 110.667 108.800 -0.087 0.000 2.421 227 G HA2 0.111 4.070 3.960 -0.000 0.000 0.217 227 G HA3 0.111 4.070 3.960 -0.000 0.000 0.217 227 G C 0.800 175.638 174.900 -0.105 0.000 1.143 227 G CA 0.809 45.862 45.100 -0.078 0.000 0.784 227 G HN 0.740 nan 8.290 nan 0.000 0.541 228 T N -4.271 110.219 114.554 -0.106 0.000 2.924 228 T HA 0.431 4.781 4.350 -0.000 0.000 0.291 228 T C 0.775 175.440 174.700 -0.057 0.000 1.045 228 T CA -0.520 61.494 62.100 -0.144 0.000 1.015 228 T CB 1.747 70.540 68.868 -0.125 0.000 1.103 228 T HN 0.299 nan 8.240 nan 0.000 0.496 229 H N 0.371 119.418 119.070 -0.037 0.000 2.353 229 H HA -0.128 4.428 4.556 -0.001 0.000 0.298 229 H C 1.448 176.757 175.328 -0.032 0.000 1.103 229 H CA 1.763 57.793 56.048 -0.030 0.000 1.293 229 H CB 0.105 29.855 29.762 -0.019 0.000 1.372 229 H HN 0.623 nan 8.280 nan 0.000 0.501 230 D N 0.093 120.543 120.400 0.083 0.000 2.084 230 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 230 D C 2.476 178.772 176.300 -0.006 0.000 0.985 230 D CA 1.631 55.650 54.000 0.030 0.000 0.826 230 D CB -0.497 40.310 40.800 0.011 0.000 0.978 230 D HN 0.417 nan 8.370 nan 0.000 0.456 231 S N 0.862 116.541 115.700 -0.035 0.000 2.399 231 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 231 S C 2.022 176.579 174.600 -0.072 0.000 1.022 231 S CA 0.576 58.733 58.200 -0.072 0.000 0.983 231 S CB -0.512 62.623 63.200 -0.109 0.000 0.803 231 S HN 0.173 nan 8.310 nan 0.000 0.480 232 L N 0.913 122.113 121.223 -0.039 0.000 2.056 232 L HA 0.181 4.521 4.340 -0.000 0.000 0.207 232 L C 2.193 179.049 176.870 -0.023 0.000 1.078 232 L CA 1.433 56.252 54.840 -0.034 0.000 0.749 232 L CB -1.006 41.056 42.059 0.006 0.000 0.901 232 L HN 0.389 nan 8.230 nan 0.000 0.433 233 L N -0.357 120.864 121.223 -0.004 0.000 2.056 233 L HA -0.153 4.186 4.340 -0.000 0.000 0.207 233 L C 2.395 179.260 176.870 -0.009 0.000 1.078 233 L CA 1.737 56.577 54.840 0.001 0.000 0.749 233 L CB -0.660 41.404 42.059 0.008 0.000 0.901 233 L HN 0.386 nan 8.230 nan 0.000 0.433 234 E N -0.733 119.455 120.200 -0.020 0.000 2.106 234 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 234 E C 2.149 178.744 176.600 -0.009 0.000 0.984 234 E CA 0.957 57.349 56.400 -0.014 0.000 0.806 234 E CB -0.198 29.484 29.700 -0.030 0.000 0.750 234 E HN 0.645 nan 8.360 nan 0.000 0.458 235 A N 0.928 123.710 122.820 -0.063 0.000 1.930 235 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 235 A C 2.387 179.957 177.584 -0.023 0.000 1.175 235 A CA 1.546 53.531 52.037 -0.087 0.000 0.627 235 A CB -1.019 17.868 19.000 -0.189 0.000 0.815 235 A HN 0.369 nan 8.150 nan 0.000 0.443 236 G N -0.785 108.003 108.800 -0.019 0.000 2.440 236 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.218 236 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.218 236 G C 1.620 176.495 174.900 -0.042 0.000 1.154 236 G CA 1.421 46.534 45.100 0.021 0.000 0.767 236 G HN 0.566 nan 8.290 nan 0.000 0.552 237 Q N -0.607 119.169 119.800 -0.039 0.000 2.245 237 Q HA 0.098 4.438 4.340 -0.000 0.000 0.201 237 Q C 1.955 177.882 176.000 -0.122 0.000 0.955 237 Q CA 0.689 56.432 55.803 -0.100 0.000 0.870 237 Q CB -0.434 28.272 28.738 -0.053 0.000 0.945 237 Q HN 0.450 nan 8.270 nan 0.000 0.461 238 F N -0.231 119.619 119.950 -0.167 0.000 2.084 238 F HA -0.137 4.389 4.527 -0.001 0.000 0.296 238 F C 1.573 177.246 175.800 -0.213 0.000 1.111 238 F CA 1.132 59.033 58.000 -0.165 0.000 1.224 238 F CB -0.100 38.814 39.000 -0.144 0.000 0.991 238 F HN 0.077 nan 8.300 nan 0.000 0.471 239 I N 0.881 121.416 120.570 -0.058 0.000 2.179 239 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 239 I C 2.744 178.660 176.117 -0.334 0.000 1.088 239 I CA 1.547 62.763 61.300 -0.141 0.000 1.357 239 I CB -2.117 35.908 38.000 0.042 0.000 1.051 239 I HN 0.253 nan 8.210 nan 0.000 0.409 240 A N 0.055 122.525 122.820 -0.583 0.000 1.972 240 A HA -0.190 4.129 4.320 -0.000 0.000 0.219 240 A C 2.426 179.723 177.584 -0.479 0.000 1.169 240 A CA 2.280 53.756 52.037 -0.935 0.000 0.635 240 A CB -0.985 17.237 19.000 -1.297 0.000 0.810 240 A HN 0.409 nan 8.150 nan 0.000 0.446 241 T N 0.282 114.601 114.554 -0.391 0.000 2.777 241 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 241 T C 1.803 176.332 174.700 -0.285 0.000 1.040 241 T CA 1.350 63.267 62.100 -0.305 0.000 1.141 241 T CB -0.333 68.347 68.868 -0.314 0.000 0.868 241 T HN 0.377 nan 8.240 nan 0.000 0.444 242 L N 0.569 121.575 121.223 -0.360 0.000 2.046 242 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 242 L C 2.716 179.487 176.870 -0.165 0.000 1.077 242 L CA 1.494 56.165 54.840 -0.283 0.000 0.747 242 L CB -0.467 41.359 42.059 -0.388 0.000 0.896 242 L HN 0.338 nan 8.230 nan 0.000 0.432 243 E N -0.228 119.877 120.200 -0.159 0.000 2.107 243 E HA -0.145 4.204 4.350 -0.000 0.000 0.191 243 E C 1.784 178.352 176.600 -0.053 0.000 0.982 243 E CA 0.770 57.125 56.400 -0.074 0.000 0.809 243 E CB 0.022 29.722 29.700 -0.000 0.000 0.756 243 E HN 0.470 nan 8.360 nan 0.000 0.459 244 N N 0.683 119.336 118.700 -0.079 0.000 2.457 244 N HA -0.092 4.647 4.740 -0.000 0.000 0.180 244 N C 1.741 177.225 175.510 -0.043 0.000 1.050 244 N CA 0.551 53.574 53.050 -0.046 0.000 0.906 244 N CB 0.072 38.525 38.487 -0.058 0.000 0.968 244 N HN 0.004 nan 8.380 nan 0.000 0.445 245 R N 1.487 121.950 120.500 -0.063 0.000 2.080 245 R HA 0.094 4.433 4.340 -0.000 0.000 0.222 245 R C 1.793 178.082 176.300 -0.017 0.000 1.107 245 R CA 1.375 57.448 56.100 -0.045 0.000 0.980 245 R CB -0.107 30.154 30.300 -0.065 0.000 0.879 245 R HN 0.239 nan 8.270 nan 0.000 0.439 246 Q N -1.308 118.486 119.800 -0.011 0.000 2.339 246 Q HA 0.226 4.566 4.340 -0.000 0.000 0.205 246 Q C 0.765 176.791 176.000 0.043 0.000 0.925 246 Q CA 0.635 56.452 55.803 0.023 0.000 0.898 246 Q CB 0.560 29.323 28.738 0.042 0.000 1.013 246 Q HN 0.539 nan 8.270 nan 0.000 0.504 247 G N 1.272 110.092 108.800 0.033 0.000 2.153 247 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 247 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 247 G C -0.122 174.850 174.900 0.121 0.000 0.994 247 G CA 0.226 45.363 45.100 0.063 0.000 0.698 247 G HN 0.193 nan 8.290 nan 0.000 0.521 248 L N -0.980 120.292 121.223 0.082 0.000 2.341 248 L HA 0.660 4.999 4.340 -0.000 0.000 0.267 248 L C 0.279 177.112 176.870 -0.061 0.000 1.009 248 L CA -1.117 53.807 54.840 0.140 0.000 0.819 248 L CB 1.980 44.143 42.059 0.173 0.000 1.323 248 L HN -0.041 nan 8.230 nan 0.000 0.425 249 K N 0.991 121.263 120.400 -0.213 0.000 2.164 249 K HA 0.586 4.906 4.320 -0.000 0.000 0.258 249 K C -1.073 175.525 176.600 -0.003 0.000 0.951 249 K CA -0.779 55.345 56.287 -0.271 0.000 0.844 249 K CB 2.684 34.741 32.500 -0.738 0.000 1.099 249 K HN 0.209 nan 8.250 nan 0.000 0.435 250 V N 1.988 121.945 119.914 0.072 0.000 2.509 250 V HA 0.250 4.370 4.120 -0.000 0.000 0.284 250 V C 0.322 176.500 176.094 0.140 0.000 1.047 250 V CA -0.121 62.294 62.300 0.192 0.000 0.952 250 V CB 0.945 32.901 31.823 0.222 0.000 0.988 250 V HN 1.040 nan 8.190 nan 0.000 0.469 251 A N 3.282 126.194 122.820 0.153 0.000 2.519 251 A HA -0.208 4.112 4.320 -0.000 0.000 0.297 251 A C 0.420 177.990 177.584 -0.024 0.000 1.472 251 A CA 0.715 52.770 52.037 0.029 0.000 0.739 251 A CB -1.769 17.174 19.000 -0.094 0.000 1.096 251 A HN 1.586 nan 8.150 nan 0.000 0.414 252 C N 1.207 120.519 119.300 0.021 0.000 2.223 252 C HA 0.688 5.147 4.460 -0.000 0.000 0.324 252 C C -0.336 174.561 174.990 -0.155 0.000 1.196 252 C CA -1.560 57.476 59.018 0.030 0.000 1.628 252 C CB 0.141 27.914 27.740 0.054 0.000 2.229 252 C HN 0.502 nan 8.230 nan 0.000 0.486 253 P HA -0.126 nan 4.420 nan 0.000 0.216 253 P C 1.204 178.137 177.300 -0.612 0.000 1.150 253 P CA 1.637 64.357 63.100 -0.632 0.000 0.837 253 P CB 0.243 31.172 31.700 -1.285 0.000 0.786 254 E N -0.227 119.574 120.200 -0.665 0.000 2.058 254 E HA -0.229 4.120 4.350 -0.000 0.000 0.194 254 E C 2.068 178.573 176.600 -0.157 0.000 0.997 254 E CA 1.342 57.502 56.400 -0.401 0.000 0.801 254 E CB -0.723 28.842 29.700 -0.224 0.000 0.746 254 E HN 0.441 nan 8.360 nan 0.000 0.450 255 E N 0.538 120.668 120.200 -0.118 0.000 2.051 255 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 255 E C 2.041 178.631 176.600 -0.017 0.000 0.991 255 E CA 1.216 57.602 56.400 -0.024 0.000 0.799 255 E CB -0.137 29.579 29.700 0.027 0.000 0.748 255 E HN 0.257 nan 8.360 nan 0.000 0.449 256 I N 1.091 121.613 120.570 -0.079 0.000 2.226 256 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 256 I C 2.653 178.649 176.117 -0.203 0.000 1.100 256 I CA 0.943 62.169 61.300 -0.124 0.000 1.374 256 I CB -0.394 37.540 38.000 -0.109 0.000 1.057 256 I HN 0.222 nan 8.210 nan 0.000 0.413 257 A N 0.557 123.308 122.820 -0.115 0.000 1.873 257 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 257 A C 2.334 179.885 177.584 -0.054 0.000 1.193 257 A CA 2.147 54.173 52.037 -0.018 0.000 0.629 257 A CB -1.284 17.813 19.000 0.162 0.000 0.826 257 A HN 0.564 nan 8.150 nan 0.000 0.447 258 Y N 0.836 121.076 120.300 -0.100 0.000 2.224 258 Y HA -0.186 4.364 4.550 -0.001 0.000 0.289 258 Y C 2.414 178.235 175.900 -0.131 0.000 1.146 258 Y CA 2.013 60.063 58.100 -0.083 0.000 1.182 258 Y CB -0.233 38.181 38.460 -0.077 0.000 0.983 258 Y HN 0.303 nan 8.280 nan 0.000 0.524 259 R N -0.091 120.257 120.500 -0.254 0.000 2.090 259 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 259 R C 1.950 178.024 176.300 -0.377 0.000 1.110 259 R CA 1.384 57.285 56.100 -0.332 0.000 0.973 259 R CB -0.333 29.863 30.300 -0.173 0.000 0.869 259 R HN 0.476 nan 8.270 nan 0.000 0.440 260 Q N 1.017 120.525 119.800 -0.487 0.000 2.472 260 Q HA 0.002 4.342 4.340 -0.000 0.000 0.208 260 Q C 0.057 175.744 176.000 -0.522 0.000 0.958 260 Q CA 0.423 55.825 55.803 -0.668 0.000 0.932 260 Q CB 0.291 28.210 28.738 -1.366 0.000 1.007 260 Q HN 0.257 nan 8.270 nan 0.000 0.508 261 K N -1.455 118.737 120.400 -0.348 0.000 3.379 261 K HA -0.146 4.174 4.320 -0.000 0.000 0.300 261 K C 0.124 176.793 176.600 0.115 0.000 1.302 261 K CA 0.838 57.045 56.287 -0.133 0.000 0.877 261 K CB -1.867 30.582 32.500 -0.086 0.000 1.343 261 K HN 0.312 nan 8.250 nan 0.000 0.488 262 W N 1.188 122.486 121.300 -0.004 0.000 2.678 262 W HA 0.216 4.876 4.660 -0.000 0.000 0.256 262 W C 1.481 178.039 176.519 0.065 0.000 1.280 262 W CA 0.525 57.890 57.345 0.033 0.000 1.345 262 W CB -0.213 29.277 29.460 0.049 0.000 1.118 262 W HN 0.308 nan 8.180 nan 0.000 0.629 263 I N -1.446 119.291 120.570 0.278 0.000 2.969 263 I HA 0.488 4.657 4.170 -0.000 0.000 0.307 263 I C -0.516 175.728 176.117 0.212 0.000 1.149 263 I CA -1.223 60.216 61.300 0.232 0.000 1.008 263 I CB 2.115 40.266 38.000 0.251 0.000 1.232 263 I HN -0.285 nan 8.210 nan 0.000 0.435 264 D N 3.064 123.580 120.400 0.194 0.000 2.569 264 D HA 0.575 5.215 4.640 -0.000 0.000 0.266 264 D C 1.036 177.486 176.300 0.251 0.000 1.164 264 D CA -0.307 53.819 54.000 0.210 0.000 1.071 264 D CB 1.258 42.136 40.800 0.130 0.000 1.183 264 D HN 0.695 nan 8.370 nan 0.000 0.613 265 A N 0.010 122.981 122.820 0.252 0.000 1.908 265 A HA -0.024 4.295 4.320 -0.000 0.000 0.218 265 A C 2.162 179.760 177.584 0.023 0.000 1.181 265 A CA 2.771 54.872 52.037 0.107 0.000 0.627 265 A CB -1.488 17.572 19.000 0.101 0.000 0.818 265 A HN 0.710 nan 8.150 nan 0.000 0.445 266 A N -1.084 121.766 122.820 0.051 0.000 1.902 266 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 266 A C 2.123 179.730 177.584 0.038 0.000 1.181 266 A CA 1.832 53.889 52.037 0.034 0.000 0.623 266 A CB -0.539 18.485 19.000 0.041 0.000 0.818 266 A HN 0.634 nan 8.150 nan 0.000 0.443 267 Q N -1.308 118.533 119.800 0.067 0.000 2.119 267 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 267 Q C 2.035 178.078 176.000 0.070 0.000 0.972 267 Q CA 1.390 57.244 55.803 0.085 0.000 0.847 267 Q CB -0.236 28.578 28.738 0.127 0.000 0.903 267 Q HN 0.581 nan 8.270 nan 0.000 0.433 268 L N 0.842 122.080 121.223 0.025 0.000 2.056 268 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 268 L C 1.981 178.816 176.870 -0.058 0.000 1.078 268 L CA 1.924 56.733 54.840 -0.051 0.000 0.749 268 L CB -0.540 41.367 42.059 -0.253 0.000 0.901 268 L HN 0.169 nan 8.230 nan 0.000 0.433 269 E N -0.237 119.927 120.200 -0.061 0.000 2.058 269 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 269 E C 2.261 178.860 176.600 -0.001 0.000 0.997 269 E CA 1.768 58.141 56.400 -0.045 0.000 0.801 269 E CB -0.205 29.475 29.700 -0.034 0.000 0.746 269 E HN 0.485 nan 8.360 nan 0.000 0.450 270 K N 0.158 120.571 120.400 0.022 0.000 2.211 270 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 270 K C 1.938 178.580 176.600 0.069 0.000 1.050 270 K CA 0.828 57.140 56.287 0.043 0.000 0.945 270 K CB -0.013 32.517 32.500 0.049 0.000 0.732 270 K HN 0.208 nan 8.250 nan 0.000 0.451 271 L N 0.381 121.655 121.223 0.086 0.000 2.217 271 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 271 L C 2.540 179.482 176.870 0.120 0.000 1.107 271 L CA 0.817 55.740 54.840 0.138 0.000 0.783 271 L CB -0.353 41.822 42.059 0.193 0.000 0.919 271 L HN 0.233 nan 8.230 nan 0.000 0.442 272 A N 0.280 123.140 122.820 0.068 0.000 1.855 272 A HA -0.121 4.198 4.320 -0.000 0.000 0.215 272 A C 2.589 180.213 177.584 0.066 0.000 1.191 272 A CA 1.481 53.553 52.037 0.058 0.000 0.613 272 A CB -0.803 18.198 19.000 0.001 0.000 0.829 272 A HN 0.336 nan 8.150 nan 0.000 0.442 273 A N 0.708 123.557 122.820 0.047 0.000 1.882 273 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 273 A C 0.417 178.033 177.584 0.054 0.000 1.253 273 A CA 2.429 54.492 52.037 0.042 0.000 0.664 273 A CB -2.135 16.886 19.000 0.035 0.000 0.838 273 A HN 0.500 nan 8.150 nan 0.000 0.460 274 P HA -0.092 nan 4.420 nan 0.000 0.221 274 P C 0.943 178.287 177.300 0.072 0.000 1.145 274 P CA 1.027 64.165 63.100 0.063 0.000 0.795 274 P CB -0.130 31.613 31.700 0.072 0.000 0.775 275 L N -1.506 119.775 121.223 0.097 0.000 2.667 275 L HA 0.289 4.628 4.340 -0.000 0.000 0.232 275 L C 2.237 179.169 176.870 0.105 0.000 1.138 275 L CA -0.013 54.898 54.840 0.119 0.000 0.921 275 L CB -0.367 41.812 42.059 0.199 0.000 1.180 275 L HN -0.141 nan 8.230 nan 0.000 0.487 276 A N -0.085 122.779 122.820 0.073 0.000 2.121 276 A HA -0.108 4.211 4.320 -0.000 0.000 0.218 276 A C 2.123 179.737 177.584 0.050 0.000 1.154 276 A CA 1.090 53.161 52.037 0.057 0.000 0.679 276 A CB -0.105 18.918 19.000 0.038 0.000 0.795 276 A HN 0.134 nan 8.150 nan 0.000 0.458 277 K N 0.488 120.917 120.400 0.048 0.000 2.288 277 K HA -0.046 4.273 4.320 -0.000 0.000 0.201 277 K C 0.358 176.983 176.600 0.042 0.000 1.048 277 K CA 0.932 57.242 56.287 0.037 0.000 0.956 277 K CB -0.486 32.032 32.500 0.029 0.000 0.746 277 K HN 0.902 nan 8.250 nan 0.000 0.461 278 N N -2.402 116.333 118.700 0.059 0.000 2.525 278 N HA 0.262 5.002 4.740 -0.000 0.000 0.288 278 N C 1.159 176.724 175.510 0.092 0.000 1.242 278 N CA -0.333 52.756 53.050 0.065 0.000 0.905 278 N CB 0.402 38.926 38.487 0.061 0.000 1.258 278 N HN -0.181 nan 8.380 nan 0.000 0.551 279 G N -1.282 107.572 108.800 0.090 0.000 2.448 279 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 279 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 279 G C 0.850 175.843 174.900 0.155 0.000 1.127 279 G CA 0.573 45.733 45.100 0.100 0.000 0.766 279 G HN 0.630 nan 8.290 nan 0.000 0.552 280 Y N 1.557 121.885 120.300 0.047 0.000 2.184 280 Y HA 0.060 4.610 4.550 -0.000 0.000 0.290 280 Y C 2.800 178.780 175.900 0.133 0.000 1.129 280 Y CA 1.556 59.705 58.100 0.081 0.000 1.144 280 Y CB -0.350 38.140 38.460 0.050 0.000 0.995 280 Y HN 0.131 nan 8.280 nan 0.000 0.513 281 G N -0.597 108.355 108.800 0.253 0.000 2.418 281 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.217 281 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.217 281 G C 1.427 176.367 174.900 0.066 0.000 1.158 281 G CA 0.924 46.112 45.100 0.148 0.000 0.771 281 G HN 0.446 nan 8.290 nan 0.000 0.545 282 Q N -1.022 118.825 119.800 0.078 0.000 2.096 282 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 282 Q C 2.201 178.223 176.000 0.036 0.000 0.982 282 Q CA 1.619 57.450 55.803 0.047 0.000 0.850 282 Q CB -0.342 28.431 28.738 0.058 0.000 0.901 282 Q HN 0.662 nan 8.270 nan 0.000 0.422 283 Y N 0.919 121.168 120.300 -0.084 0.000 2.181 283 Y HA -0.220 4.329 4.550 -0.001 0.000 0.288 283 Y C 1.692 177.494 175.900 -0.165 0.000 1.146 283 Y CA 1.372 59.393 58.100 -0.131 0.000 1.164 283 Y CB -0.166 38.181 38.460 -0.187 0.000 0.982 283 Y HN 0.023 nan 8.280 nan 0.000 0.515 284 L N 0.168 121.262 121.223 -0.215 0.000 2.012 284 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 284 L C 2.494 179.192 176.870 -0.287 0.000 1.073 284 L CA 1.903 56.564 54.840 -0.299 0.000 0.748 284 L CB -0.643 41.329 42.059 -0.144 0.000 0.891 284 L HN 0.188 nan 8.230 nan 0.000 0.431 285 K N -0.085 120.209 120.400 -0.177 0.000 2.032 285 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 285 K C 2.236 178.725 176.600 -0.185 0.000 1.048 285 K CA 1.514 57.709 56.287 -0.153 0.000 0.927 285 K CB -0.223 32.228 32.500 -0.083 0.000 0.712 285 K HN 0.181 nan 8.250 nan 0.000 0.441 286 R N 1.471 121.855 120.500 -0.192 0.000 2.120 286 R HA -0.092 4.247 4.340 -0.000 0.000 0.234 286 R C 2.091 178.245 176.300 -0.242 0.000 1.123 286 R CA 0.968 56.960 56.100 -0.180 0.000 0.975 286 R CB -0.244 29.971 30.300 -0.141 0.000 0.866 286 R HN 0.132 nan 8.270 nan 0.000 0.446 287 L N 0.648 121.647 121.223 -0.373 0.000 2.261 287 L HA -0.184 4.156 4.340 -0.000 0.000 0.216 287 L C 2.081 178.797 176.870 -0.256 0.000 1.114 287 L CA 0.945 55.580 54.840 -0.342 0.000 0.777 287 L CB -0.375 41.426 42.059 -0.430 0.000 0.910 287 L HN 0.315 nan 8.230 nan 0.000 0.440 288 L N -0.461 120.598 121.223 -0.273 0.000 2.376 288 L HA -0.088 4.251 4.340 -0.000 0.000 0.219 288 L C 2.016 178.821 176.870 -0.108 0.000 1.133 288 L CA 1.380 56.089 54.840 -0.219 0.000 0.816 288 L CB -0.468 41.465 42.059 -0.210 0.000 0.933 288 L HN 0.432 nan 8.230 nan 0.000 0.449 289 T N -5.203 109.289 114.554 -0.104 0.000 3.091 289 T HA 0.170 4.520 4.350 -0.000 0.000 0.277 289 T C 0.238 174.900 174.700 -0.063 0.000 0.996 289 T CA -0.417 61.643 62.100 -0.067 0.000 0.897 289 T CB 0.398 69.231 68.868 -0.059 0.000 1.109 289 T HN 0.151 nan 8.240 nan 0.000 0.534 290 E N 1.257 121.408 120.200 -0.082 0.000 2.222 290 E HA 0.428 4.778 4.350 -0.000 0.000 0.267 290 E C -1.189 175.346 176.600 -0.109 0.000 0.884 290 E CA -0.586 55.764 56.400 -0.084 0.000 0.764 290 E CB 1.771 31.419 29.700 -0.086 0.000 1.169 290 E HN 0.118 nan 8.360 nan 0.000 0.413 291 T N 2.783 117.250 114.554 -0.145 0.000 2.749 291 T HA 0.265 4.615 4.350 -0.000 0.000 0.295 291 T C -0.461 173.998 174.700 -0.401 0.000 0.936 291 T CA -0.380 61.560 62.100 -0.268 0.000 1.060 291 T CB 0.736 69.412 68.868 -0.319 0.000 0.904 291 T HN 0.166 nan 8.240 nan 0.000 0.500 292 V N 5.158 124.859 119.914 -0.355 0.000 2.378 292 V HA 0.361 4.481 4.120 -0.000 0.000 0.288 292 V C -0.527 175.373 176.094 -0.323 0.000 1.016 292 V CA -1.009 61.123 62.300 -0.280 0.000 0.840 292 V CB 0.407 32.171 31.823 -0.098 0.000 0.994 292 V HN 0.792 nan 8.190 nan 0.000 0.431 293 Y N 0.000 120.313 120.300 0.022 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 293 Y CB 0.000 38.469 38.460 0.014 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758