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 1qq6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIKAVVFXAY GTLFDVQSVA DATERAYPGR GEYITQVWRQ KQLEYSWLRA DATA SEQUENCE LMGRYADFWS VTREALAYTL GTLGLEPDES FLADMAQAYN RLTPYPDAAQ DATA SEQUENCE CLAELAPLKR AILSNGAPDM LQALVANAGL TDSFDAVISV DAKRVFKPHP DATA SEQUENCE DSYALVEEVL GVTPAEVLFV SSNGFDVGGA KNFGFSVARV ARLSQEALAR DATA SEQUENCE ELVSGTIAPL TMFKALRMRE ETYAEAPDFV VPALGDLPRL VRGMA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 I N 2.982 123.571 120.570 0.031 0.000 2.494 2 I HA 0.175 4.352 4.170 0.012 0.000 0.289 2 I C 0.626 176.753 176.117 0.016 0.000 1.106 2 I CA 0.448 61.763 61.300 0.026 0.000 1.369 2 I CB 0.459 38.470 38.000 0.018 0.000 1.410 2 I HN 0.832 nan 8.210 nan 0.000 0.523 3 K N 4.336 124.747 120.400 0.019 0.000 2.360 3 K HA 0.403 4.730 4.320 0.012 0.000 0.196 3 K C 0.316 176.926 176.600 0.017 0.000 1.049 3 K CA 0.162 56.460 56.287 0.019 0.000 1.049 3 K CB 0.911 33.427 32.500 0.026 0.000 0.881 3 K HN 0.665 nan 8.250 nan 0.000 0.542 4 A N 0.901 123.726 122.820 0.007 0.000 2.520 4 A HA 0.538 4.866 4.320 0.012 0.000 0.298 4 A C -1.204 176.364 177.584 -0.025 0.000 1.051 4 A CA -0.613 51.427 52.037 0.005 0.000 0.690 4 A CB 1.699 20.702 19.000 0.006 0.000 1.281 4 A HN -0.080 nan 8.150 nan 0.000 0.402 5 V N 2.333 122.247 119.914 -0.000 0.000 2.357 5 V HA 0.444 4.571 4.120 0.012 0.000 0.284 5 V C -0.364 175.699 176.094 -0.051 0.000 1.018 5 V CA -0.517 61.737 62.300 -0.077 0.000 0.841 5 V CB 1.239 33.047 31.823 -0.025 0.000 0.991 5 V HN 0.641 nan 8.190 nan 0.000 0.437 6 V N 6.084 125.861 119.914 -0.227 0.000 2.370 6 V HA 0.525 4.652 4.120 0.012 0.000 0.283 6 V C -0.287 175.498 176.094 -0.515 0.000 1.023 6 V CA -0.301 61.886 62.300 -0.189 0.000 0.857 6 V CB 1.201 32.949 31.823 -0.125 0.000 0.985 6 V HN 0.623 nan 8.190 nan 0.000 0.443 10 Y N 1.697 122.193 120.300 0.327 0.000 2.650 10 Y HA 0.362 4.919 4.550 0.012 0.000 0.331 10 Y C 1.784 177.858 175.900 0.291 0.000 1.165 10 Y CA 1.564 59.864 58.100 0.333 0.000 1.473 10 Y CB 0.100 38.764 38.460 0.340 0.000 1.224 10 Y HN 1.393 nan 8.280 nan 0.000 0.533 11 G N 1.941 111.003 108.800 0.438 0.000 2.267 11 G HA2 -0.351 3.616 3.960 0.012 0.000 0.257 11 G HA3 -0.351 3.616 3.960 0.012 0.000 0.257 11 G C 1.018 176.102 174.900 0.306 0.000 0.998 11 G CA 0.852 46.172 45.100 0.367 0.000 0.620 11 G HN 0.624 nan 8.290 nan 0.000 0.529 12 T N -0.013 114.680 114.554 0.232 0.000 3.053 12 T HA 0.337 4.695 4.350 0.012 0.000 0.236 12 T C 2.303 177.044 174.700 0.069 0.000 0.996 12 T CA 1.095 63.252 62.100 0.095 0.000 1.185 12 T CB -0.001 68.909 68.868 0.071 0.000 0.892 12 T HN 0.175 nan 8.240 nan 0.000 0.432 13 L N -0.577 120.622 121.223 -0.040 0.000 2.416 13 L HA 0.359 4.707 4.340 0.012 0.000 0.216 13 L C -0.496 176.051 176.870 -0.539 0.000 1.098 13 L CA 0.429 55.031 54.840 -0.395 0.000 0.840 13 L CB 0.280 41.823 42.059 -0.861 0.000 0.981 13 L HN 0.161 nan 8.230 nan 0.000 0.462 14 F N -1.127 118.941 119.950 0.196 0.000 2.540 14 F HA 0.305 4.839 4.527 0.012 0.000 0.317 14 F C -0.041 175.740 175.800 -0.032 0.000 1.104 14 F CA -1.541 56.468 58.000 0.015 0.000 0.913 14 F CB 1.012 40.008 39.000 -0.007 0.000 1.170 14 F HN -0.285 nan 8.300 nan 0.000 0.450 15 D N 1.939 122.225 120.400 -0.191 0.000 2.325 15 D HA 0.172 4.819 4.640 0.012 0.000 0.251 15 D C 0.989 177.230 176.300 -0.099 0.000 1.196 15 D CA -0.009 53.830 54.000 -0.268 0.000 0.866 15 D CB 1.606 42.087 40.800 -0.532 0.000 1.101 15 D HN 0.412 nan 8.370 nan 0.000 0.476 16 V N 2.058 121.964 119.914 -0.013 0.000 3.217 16 V HA -0.058 4.070 4.120 0.012 0.000 0.264 16 V C 1.466 177.454 176.094 -0.176 0.000 1.135 16 V CA 0.771 62.986 62.300 -0.141 0.000 1.142 16 V CB -0.222 31.607 31.823 0.009 0.000 0.754 16 V HN 0.400 nan 8.190 nan 0.000 0.484 17 Q N 1.767 121.512 119.800 -0.092 0.000 2.432 17 Q HA 0.046 4.394 4.340 0.012 0.000 0.205 17 Q C 2.326 178.272 176.000 -0.091 0.000 0.945 17 Q CA 1.314 57.074 55.803 -0.071 0.000 0.924 17 Q CB 0.067 28.793 28.738 -0.020 0.000 1.016 17 Q HN 0.917 nan 8.270 nan 0.000 0.503 18 S N -0.105 115.515 115.700 -0.134 0.000 2.607 18 S HA -0.027 4.450 4.470 0.012 0.000 0.224 18 S C 1.648 176.180 174.600 -0.113 0.000 0.969 18 S CA 0.555 58.684 58.200 -0.118 0.000 0.927 18 S CB -0.503 62.617 63.200 -0.134 0.000 0.772 18 S HN 0.225 nan 8.310 nan 0.000 0.533 19 V N -2.129 117.700 119.914 -0.142 0.000 3.623 19 V HA 0.476 4.604 4.120 0.012 0.000 0.271 19 V C 2.299 178.410 176.094 0.027 0.000 1.248 19 V CA 0.367 62.623 62.300 -0.074 0.000 1.156 19 V CB -1.286 30.466 31.823 -0.119 0.000 0.870 19 V HN 0.435 nan 8.190 nan 0.000 0.453 20 A N 1.372 124.195 122.820 0.006 0.000 1.873 20 A HA -0.246 4.081 4.320 0.012 0.000 0.218 20 A C 1.977 179.589 177.584 0.047 0.000 1.193 20 A CA 2.364 54.421 52.037 0.033 0.000 0.629 20 A CB -0.794 18.215 19.000 0.014 0.000 0.826 20 A HN 0.562 nan 8.150 nan 0.000 0.447 21 D N -0.040 120.378 120.400 0.031 0.000 2.117 21 D HA -0.068 4.579 4.640 0.012 0.000 0.197 21 D C 2.248 178.576 176.300 0.048 0.000 0.987 21 D CA 1.506 55.527 54.000 0.035 0.000 0.829 21 D CB -0.451 40.361 40.800 0.020 0.000 0.961 21 D HN 0.455 nan 8.370 nan 0.000 0.460 22 A N 0.995 123.847 122.820 0.054 0.000 1.858 22 A HA -0.173 4.154 4.320 0.012 0.000 0.216 22 A C 2.429 180.069 177.584 0.092 0.000 1.190 22 A CA 2.830 54.907 52.037 0.067 0.000 0.617 22 A CB -1.176 17.871 19.000 0.078 0.000 0.827 22 A HN 0.379 nan 8.150 nan 0.000 0.443 23 T N -1.953 112.677 114.554 0.127 0.000 2.833 23 T HA -0.167 4.190 4.350 0.012 0.000 0.269 23 T C 1.457 176.232 174.700 0.126 0.000 1.054 23 T CA 1.690 63.874 62.100 0.139 0.000 1.135 23 T CB -0.380 68.591 68.868 0.173 0.000 0.869 23 T HN 0.393 nan 8.240 nan 0.000 0.466 24 E N 0.638 120.901 120.200 0.105 0.000 2.533 24 E HA -0.018 4.339 4.350 0.012 0.000 0.203 24 E C 1.802 178.460 176.600 0.097 0.000 1.101 24 E CA 0.440 56.900 56.400 0.101 0.000 0.894 24 E CB -0.151 29.594 29.700 0.075 0.000 0.843 24 E HN 0.441 nan 8.360 nan 0.000 0.552 25 R N -1.257 119.305 120.500 0.102 0.000 2.194 25 R HA 0.398 4.745 4.340 0.012 0.000 0.194 25 R C 1.978 178.353 176.300 0.124 0.000 0.985 25 R CA 1.075 57.231 56.100 0.094 0.000 1.104 25 R CB -0.754 29.593 30.300 0.080 0.000 1.092 25 R HN 0.123 nan 8.270 nan 0.000 0.555 26 A N -0.428 122.496 122.820 0.174 0.000 2.032 26 A HA -0.150 4.177 4.320 0.012 0.000 0.221 26 A C -0.055 177.641 177.584 0.187 0.000 1.165 26 A CA 1.362 53.536 52.037 0.228 0.000 0.645 26 A CB -0.193 18.954 19.000 0.244 0.000 0.807 26 A HN 0.344 nan 8.150 nan 0.000 0.453 27 Y N -1.477 118.854 120.300 0.051 0.000 2.323 27 Y HA 0.357 4.914 4.550 0.011 0.000 0.333 27 Y C -3.044 172.875 175.900 0.033 0.000 1.173 27 Y CA -3.036 55.080 58.100 0.027 0.000 1.342 27 Y CB 0.996 39.469 38.460 0.021 0.000 1.168 27 Y HN -0.043 nan 8.280 nan 0.000 0.464 28 P HA 0.161 nan 4.420 nan 0.000 0.260 28 P C 0.779 178.204 177.300 0.209 0.000 1.172 28 P CA 2.781 65.960 63.100 0.131 0.000 0.760 28 P CB 0.618 32.338 31.700 0.034 0.000 0.773 29 G N 3.290 112.183 108.800 0.154 0.000 2.217 29 G HA2 -0.238 3.729 3.960 0.012 0.000 0.246 29 G HA3 -0.238 3.729 3.960 0.012 0.000 0.246 29 G C 0.883 175.854 174.900 0.118 0.000 0.990 29 G CA -0.325 44.853 45.100 0.130 0.000 0.627 29 G HN 0.498 nan 8.290 nan 0.000 0.522 30 R N 0.657 121.247 120.500 0.152 0.000 2.629 30 R HA 0.339 4.687 4.340 0.012 0.000 0.386 30 R C 2.088 178.473 176.300 0.142 0.000 1.071 30 R CA 0.606 56.761 56.100 0.092 0.000 1.104 30 R CB -0.058 30.177 30.300 -0.109 0.000 1.370 30 R HN 0.391 nan 8.270 nan 0.000 0.574 31 G N 1.073 109.950 108.800 0.129 0.000 2.442 31 G HA2 -0.299 3.669 3.960 0.012 0.000 0.219 31 G HA3 -0.299 3.669 3.960 0.012 0.000 0.219 31 G C 1.285 176.233 174.900 0.081 0.000 1.141 31 G CA 0.656 45.822 45.100 0.110 0.000 0.763 31 G HN 0.398 nan 8.290 nan 0.000 0.554 32 E N -0.733 119.512 120.200 0.075 0.000 2.072 32 E HA -0.181 4.176 4.350 0.012 0.000 0.191 32 E C 2.066 178.665 176.600 -0.001 0.000 0.985 32 E CA 0.783 57.206 56.400 0.038 0.000 0.801 32 E CB -0.317 29.419 29.700 0.060 0.000 0.750 32 E HN 0.508 nan 8.360 nan 0.000 0.452 33 Y N 1.383 121.655 120.300 -0.046 0.000 2.097 33 Y HA -0.216 4.342 4.550 0.013 0.000 0.282 33 Y C 1.982 177.822 175.900 -0.100 0.000 1.152 33 Y CA 2.024 60.082 58.100 -0.070 0.000 1.136 33 Y CB -0.324 38.105 38.460 -0.052 0.000 0.975 33 Y HN 0.023 nan 8.280 nan 0.000 0.498 34 I N -0.490 120.014 120.570 -0.110 0.000 2.179 34 I HA -0.349 3.828 4.170 0.012 0.000 0.242 34 I C 2.249 178.313 176.117 -0.089 0.000 1.088 34 I CA 1.889 63.100 61.300 -0.147 0.000 1.357 34 I CB -0.802 37.222 38.000 0.041 0.000 1.051 34 I HN 0.242 nan 8.210 nan 0.000 0.409 35 T N 0.287 114.826 114.554 -0.025 0.000 2.699 35 T HA -0.210 4.147 4.350 0.012 0.000 0.268 35 T C 1.888 176.493 174.700 -0.159 0.000 1.036 35 T CA 1.273 63.379 62.100 0.010 0.000 1.147 35 T CB -0.152 68.701 68.868 -0.025 0.000 0.862 35 T HN 0.316 nan 8.240 nan 0.000 0.446 36 Q N 0.409 119.940 119.800 -0.449 0.000 2.020 36 Q HA 0.066 4.414 4.340 0.012 0.000 0.198 36 Q C 2.738 178.347 176.000 -0.651 0.000 0.974 36 Q CA 0.873 56.170 55.803 -0.843 0.000 0.829 36 Q CB -1.113 26.394 28.738 -2.051 0.000 0.894 36 Q HN 0.405 nan 8.270 nan 0.000 0.433 37 V N 0.399 119.947 119.914 -0.611 0.000 2.407 37 V HA -0.209 3.918 4.120 0.012 0.000 0.248 37 V C 1.958 177.976 176.094 -0.127 0.000 1.055 37 V CA 1.513 63.643 62.300 -0.283 0.000 1.049 37 V CB -0.671 30.910 31.823 -0.403 0.000 0.662 37 V HN 0.386 nan 8.190 nan 0.000 0.455 38 W N 1.844 122.955 121.300 -0.315 0.000 2.317 38 W HA -0.258 4.409 4.660 0.011 0.000 0.318 38 W C 2.737 179.062 176.519 -0.323 0.000 1.227 38 W CA 2.493 59.674 57.345 -0.274 0.000 1.269 38 W CB -0.743 28.614 29.460 -0.171 0.000 1.155 38 W HN 0.176 nan 8.180 nan 0.000 0.484 39 R N 0.883 121.331 120.500 -0.086 0.000 2.073 39 R HA -0.225 4.123 4.340 0.012 0.000 0.234 39 R C 2.263 178.432 176.300 -0.217 0.000 1.134 39 R CA 2.447 58.425 56.100 -0.203 0.000 0.952 39 R CB -1.403 28.853 30.300 -0.075 0.000 0.850 39 R HN 0.227 nan 8.270 nan 0.000 0.433 40 Q N 0.467 120.182 119.800 -0.142 0.000 2.061 40 Q HA -0.131 4.216 4.340 0.012 0.000 0.204 40 Q C 1.438 177.223 176.000 -0.359 0.000 0.984 40 Q CA 2.045 57.764 55.803 -0.141 0.000 0.846 40 Q CB -0.050 28.720 28.738 0.053 0.000 0.902 40 Q HN 0.178 nan 8.270 nan 0.000 0.421 41 K N 0.157 120.294 120.400 -0.438 0.000 2.217 41 K HA -0.108 4.219 4.320 0.012 0.000 0.202 41 K C 1.925 177.963 176.600 -0.937 0.000 1.051 41 K CA 1.104 56.901 56.287 -0.815 0.000 0.952 41 K CB -0.231 31.701 32.500 -0.946 0.000 0.736 41 K HN 0.517 nan 8.250 nan 0.000 0.453 42 Q N 0.938 120.348 119.800 -0.650 0.000 2.050 42 Q HA -0.101 4.246 4.340 0.012 0.000 0.202 42 Q C 2.106 177.689 176.000 -0.694 0.000 0.980 42 Q CA 1.100 56.494 55.803 -0.682 0.000 0.840 42 Q CB 0.008 28.295 28.738 -0.752 0.000 0.898 42 Q HN 0.235 nan 8.270 nan 0.000 0.424 43 L N 0.392 121.187 121.223 -0.713 0.000 1.994 43 L HA -0.193 4.155 4.340 0.012 0.000 0.208 43 L C 2.460 178.382 176.870 -1.579 0.000 1.071 43 L CA 1.520 55.700 54.840 -1.100 0.000 0.745 43 L CB -0.541 40.881 42.059 -1.061 0.000 0.892 43 L HN 0.314 nan 8.230 nan 0.000 0.431 44 E N -0.568 118.958 120.200 -1.123 0.000 2.097 44 E HA -0.252 4.106 4.350 0.012 0.000 0.196 44 E C 2.181 178.644 176.600 -0.229 0.000 1.000 44 E CA 1.491 57.521 56.400 -0.616 0.000 0.804 44 E CB -0.110 29.399 29.700 -0.320 0.000 0.740 44 E HN 0.430 nan 8.360 nan 0.000 0.454 45 Y N 0.658 120.684 120.300 -0.458 0.000 2.293 45 Y HA -0.144 4.414 4.550 0.013 0.000 0.291 45 Y C 2.836 178.557 175.900 -0.298 0.000 1.137 45 Y CA 1.073 58.981 58.100 -0.320 0.000 1.202 45 Y CB -1.062 37.197 38.460 -0.335 0.000 0.990 45 Y HN 0.088 nan 8.280 nan 0.000 0.537 46 S N -0.827 114.659 115.700 -0.357 0.000 2.368 46 S HA -0.181 4.297 4.470 0.012 0.000 0.225 46 S C 1.844 176.493 174.600 0.082 0.000 1.030 46 S CA 1.200 59.097 58.200 -0.506 0.000 0.999 46 S CB -0.823 61.873 63.200 -0.840 0.000 0.844 46 S HN 0.417 nan 8.310 nan 0.000 0.459 47 W N 1.592 122.904 121.300 0.019 0.000 2.409 47 W HA 0.290 4.957 4.660 0.012 0.000 0.299 47 W C 2.305 178.886 176.519 0.103 0.000 1.203 47 W CA -0.231 57.159 57.345 0.076 0.000 1.298 47 W CB -1.327 28.124 29.460 -0.014 0.000 1.127 47 W HN 0.332 nan 8.180 nan 0.000 0.528 48 L N -0.078 121.314 121.223 0.282 0.000 2.072 48 L HA -0.112 4.235 4.340 0.012 0.000 0.205 48 L C 2.734 179.689 176.870 0.142 0.000 1.079 48 L CA 1.226 56.172 54.840 0.177 0.000 0.752 48 L CB -0.793 41.332 42.059 0.110 0.000 0.906 48 L HN -0.130 nan 8.230 nan 0.000 0.436 49 R N -0.068 120.518 120.500 0.143 0.000 2.073 49 R HA -0.155 4.193 4.340 0.012 0.000 0.234 49 R C 2.436 178.875 176.300 0.232 0.000 1.134 49 R CA 1.478 57.669 56.100 0.151 0.000 0.952 49 R CB -0.466 29.933 30.300 0.167 0.000 0.850 49 R HN 0.358 nan 8.270 nan 0.000 0.433 50 A N 0.909 123.942 122.820 0.354 0.000 1.902 50 A HA -0.162 4.166 4.320 0.012 0.000 0.217 50 A C 2.010 179.741 177.584 0.245 0.000 1.181 50 A CA 1.096 53.333 52.037 0.335 0.000 0.623 50 A CB -0.458 18.810 19.000 0.446 0.000 0.818 50 A HN 0.232 nan 8.150 nan 0.000 0.443 51 L N -0.846 120.514 121.223 0.227 0.000 2.275 51 L HA 0.037 4.384 4.340 0.012 0.000 0.215 51 L C 2.251 179.191 176.870 0.117 0.000 1.119 51 L CA 1.495 56.431 54.840 0.162 0.000 0.790 51 L CB -0.408 41.734 42.059 0.138 0.000 0.919 51 L HN 0.404 nan 8.230 nan 0.000 0.443 52 M N -1.289 118.377 119.600 0.111 0.000 2.558 52 M HA 0.146 4.633 4.480 0.012 0.000 0.255 52 M C 1.222 177.569 176.300 0.078 0.000 1.113 52 M CA 0.821 56.168 55.300 0.077 0.000 1.097 52 M CB -0.233 32.402 32.600 0.058 0.000 1.426 52 M HN 0.429 nan 8.290 nan 0.000 0.488 53 G N 2.007 110.869 108.800 0.103 0.000 2.246 53 G HA2 -0.233 3.734 3.960 0.012 0.000 0.273 53 G HA3 -0.233 3.734 3.960 0.012 0.000 0.273 53 G C -0.163 174.790 174.900 0.088 0.000 1.055 53 G CA -0.084 45.070 45.100 0.091 0.000 0.851 53 G HN 0.364 nan 8.290 nan 0.000 0.500 54 R N -0.564 120.000 120.500 0.108 0.000 2.835 54 R HA 0.234 4.582 4.340 0.012 0.000 0.290 54 R C 0.027 176.405 176.300 0.130 0.000 1.410 54 R CA -1.074 55.082 56.100 0.093 0.000 1.590 54 R CB -0.083 30.247 30.300 0.050 0.000 1.288 54 R HN 0.452 nan 8.270 nan 0.000 0.637 55 Y N 1.066 121.383 120.300 0.028 0.000 2.683 55 Y HA 0.225 4.783 4.550 0.013 0.000 0.340 55 Y C -0.167 175.768 175.900 0.059 0.000 1.245 55 Y CA 0.056 58.170 58.100 0.023 0.000 1.485 55 Y CB 0.715 39.119 38.460 -0.093 0.000 1.328 55 Y HN 0.501 nan 8.280 nan 0.000 0.603 56 A N 4.759 127.181 122.820 -0.663 0.000 2.574 56 A HA 0.443 4.771 4.320 0.012 0.000 0.297 56 A C -1.217 175.939 177.584 -0.714 0.000 1.062 56 A CA -0.611 51.127 52.037 -0.497 0.000 0.686 56 A CB 0.710 19.615 19.000 -0.159 0.000 1.285 56 A HN 0.809 nan 8.150 nan 0.000 0.403 57 D N 0.035 120.237 120.400 -0.331 0.000 2.369 57 D HA 0.166 4.814 4.640 0.012 0.000 0.241 57 D C 0.518 177.018 176.300 0.334 0.000 1.271 57 D CA -0.347 53.671 54.000 0.030 0.000 0.942 57 D CB 0.156 41.102 40.800 0.244 0.000 1.129 57 D HN 0.269 nan 8.370 nan 0.000 0.476 58 F N -0.597 119.554 119.950 0.336 0.000 2.333 58 F HA -0.013 4.521 4.527 0.012 0.000 0.300 58 F C 1.666 177.548 175.800 0.136 0.000 1.083 58 F CA 0.519 58.626 58.000 0.179 0.000 1.395 58 F CB -0.184 38.953 39.000 0.228 0.000 1.056 58 F HN 0.579 nan 8.300 nan 0.000 0.529 59 W N -0.477 120.883 121.300 0.101 0.000 2.409 59 W HA -0.189 4.479 4.660 0.013 0.000 0.299 59 W C 2.449 178.936 176.519 -0.052 0.000 1.203 59 W CA 1.382 58.732 57.345 0.008 0.000 1.298 59 W CB -0.553 28.943 29.460 0.059 0.000 1.127 59 W HN 0.034 nan 8.180 nan 0.000 0.528 60 S N 0.318 116.006 115.700 -0.020 0.000 2.355 60 S HA -0.174 4.303 4.470 0.012 0.000 0.222 60 S C 1.799 176.265 174.600 -0.223 0.000 1.031 60 S CA 1.658 59.767 58.200 -0.151 0.000 0.993 60 S CB -0.701 62.472 63.200 -0.045 0.000 0.859 60 S HN 0.059 nan 8.310 nan 0.000 0.453 61 V N 1.552 121.335 119.914 -0.218 0.000 2.287 61 V HA -0.169 3.959 4.120 0.012 0.000 0.248 61 V C 2.681 178.516 176.094 -0.432 0.000 1.053 61 V CA 2.395 64.510 62.300 -0.309 0.000 1.027 61 V CB -1.402 30.148 31.823 -0.454 0.000 0.646 61 V HN 0.563 nan 8.190 nan 0.000 0.447 62 T N -0.461 113.724 114.554 -0.616 0.000 2.720 62 T HA -0.209 4.148 4.350 0.012 0.000 0.268 62 T C 2.055 176.593 174.700 -0.271 0.000 1.037 62 T CA 1.610 63.367 62.100 -0.570 0.000 1.144 62 T CB -0.230 68.250 68.868 -0.646 0.000 0.864 62 T HN 0.441 nan 8.240 nan 0.000 0.444 63 R N 0.705 120.944 120.500 -0.436 0.000 2.090 63 R HA 0.014 4.361 4.340 0.012 0.000 0.228 63 R C 2.563 178.722 176.300 -0.235 0.000 1.110 63 R CA 1.059 56.925 56.100 -0.389 0.000 0.973 63 R CB -0.116 29.869 30.300 -0.525 0.000 0.869 63 R HN 0.536 nan 8.270 nan 0.000 0.440 64 E N 0.750 120.850 120.200 -0.167 0.000 2.077 64 E HA -0.185 4.172 4.350 0.012 0.000 0.193 64 E C 2.070 178.715 176.600 0.075 0.000 0.989 64 E CA 1.242 57.627 56.400 -0.025 0.000 0.800 64 E CB -0.126 29.578 29.700 0.007 0.000 0.746 64 E HN 0.341 nan 8.360 nan 0.000 0.452 65 A N 1.328 124.135 122.820 -0.021 0.000 1.902 65 A HA -0.175 4.153 4.320 0.012 0.000 0.217 65 A C 2.184 179.646 177.584 -0.204 0.000 1.181 65 A CA 1.086 53.017 52.037 -0.177 0.000 0.623 65 A CB -0.543 18.299 19.000 -0.264 0.000 0.818 65 A HN 0.217 nan 8.150 nan 0.000 0.443 66 L N -0.189 120.787 121.223 -0.412 0.000 2.046 66 L HA -0.073 4.274 4.340 0.012 0.000 0.208 66 L C 2.678 179.328 176.870 -0.367 0.000 1.077 66 L CA 2.226 56.594 54.840 -0.786 0.000 0.747 66 L CB -0.859 40.611 42.059 -0.983 0.000 0.896 66 L HN 0.347 nan 8.230 nan 0.000 0.432 67 A N -1.408 121.293 122.820 -0.199 0.000 1.902 67 A HA -0.298 4.029 4.320 0.012 0.000 0.217 67 A C 2.314 179.875 177.584 -0.038 0.000 1.181 67 A CA 1.879 53.856 52.037 -0.101 0.000 0.623 67 A CB -1.241 17.723 19.000 -0.060 0.000 0.818 67 A HN 0.642 nan 8.150 nan 0.000 0.443 68 Y N 1.318 121.568 120.300 -0.084 0.000 2.097 68 Y HA -0.215 4.342 4.550 0.012 0.000 0.282 68 Y C 2.673 178.531 175.900 -0.070 0.000 1.152 68 Y CA 2.456 60.535 58.100 -0.035 0.000 1.136 68 Y CB -0.816 37.663 38.460 0.032 0.000 0.975 68 Y HN 0.313 nan 8.280 nan 0.000 0.498 69 T N 1.551 116.171 114.554 0.110 0.000 2.652 69 T HA -0.215 4.142 4.350 0.012 0.000 0.267 69 T C 2.026 176.702 174.700 -0.040 0.000 1.039 69 T CA 2.024 64.134 62.100 0.017 0.000 1.153 69 T CB -0.633 68.166 68.868 -0.115 0.000 0.863 69 T HN 0.334 nan 8.240 nan 0.000 0.428 70 L N 0.678 121.840 121.223 -0.102 0.000 2.141 70 L HA 0.010 4.357 4.340 0.012 0.000 0.209 70 L C 3.039 179.859 176.870 -0.083 0.000 1.094 70 L CA 1.197 55.995 54.840 -0.071 0.000 0.763 70 L CB -1.156 40.846 42.059 -0.095 0.000 0.908 70 L HN 0.365 nan 8.230 nan 0.000 0.437 71 G N 0.449 109.170 108.800 -0.131 0.000 2.440 71 G HA2 -0.330 3.637 3.960 0.012 0.000 0.218 71 G HA3 -0.330 3.637 3.960 0.012 0.000 0.218 71 G C 1.706 176.499 174.900 -0.179 0.000 1.154 71 G CA 1.481 46.483 45.100 -0.163 0.000 0.767 71 G HN 0.463 nan 8.290 nan 0.000 0.552 72 T N -0.207 114.216 114.554 -0.219 0.000 2.849 72 T HA -0.027 4.330 4.350 0.012 0.000 0.270 72 T C 2.245 176.870 174.700 -0.124 0.000 1.066 72 T CA 1.164 63.164 62.100 -0.166 0.000 1.130 72 T CB -0.268 68.570 68.868 -0.050 0.000 0.864 72 T HN 0.210 nan 8.240 nan 0.000 0.481 73 L N 0.498 121.654 121.223 -0.112 0.000 2.599 73 L HA 0.358 4.706 4.340 0.012 0.000 0.230 73 L C 2.037 178.881 176.870 -0.043 0.000 1.141 73 L CA 0.441 55.191 54.840 -0.150 0.000 0.877 73 L CB -0.474 41.449 42.059 -0.226 0.000 1.009 73 L HN 0.620 nan 8.230 nan 0.000 0.447 74 G N 0.432 109.200 108.800 -0.054 0.000 2.132 74 G HA2 -0.243 3.725 3.960 0.012 0.000 0.234 74 G HA3 -0.243 3.725 3.960 0.012 0.000 0.234 74 G C 0.022 174.904 174.900 -0.030 0.000 0.989 74 G CA -0.297 44.780 45.100 -0.037 0.000 0.676 74 G HN 0.201 nan 8.290 nan 0.000 0.522 75 L N 0.151 121.353 121.223 -0.034 0.000 2.325 75 L HA 0.681 5.029 4.340 0.012 0.000 0.279 75 L C 0.093 176.899 176.870 -0.106 0.000 1.054 75 L CA -0.768 54.031 54.840 -0.067 0.000 0.804 75 L CB 1.384 43.411 42.059 -0.053 0.000 1.200 75 L HN -0.041 nan 8.230 nan 0.000 0.436 76 E N 3.121 123.241 120.200 -0.132 0.000 3.386 76 E HA 0.267 4.624 4.350 0.012 0.000 0.236 76 E C -2.330 174.174 176.600 -0.159 0.000 1.227 76 E CA -1.239 55.086 56.400 -0.124 0.000 0.970 76 E CB 0.882 30.527 29.700 -0.092 0.000 1.343 76 E HN 0.439 nan 8.360 nan 0.000 0.397 77 P HA 0.159 nan 4.420 nan 0.000 0.278 77 P C -0.241 177.002 177.300 -0.095 0.000 1.238 77 P CA -0.367 62.561 63.100 -0.287 0.000 0.794 77 P CB 1.181 32.523 31.700 -0.597 0.000 0.955 78 D N 0.434 120.814 120.400 -0.034 0.000 2.384 78 D HA -0.035 4.612 4.640 0.012 0.000 0.244 78 D C 1.072 177.409 176.300 0.062 0.000 1.251 78 D CA -0.331 53.678 54.000 0.015 0.000 0.961 78 D CB 0.404 41.218 40.800 0.023 0.000 1.116 78 D HN 0.324 nan 8.370 nan 0.000 0.484 79 E N -0.117 120.106 120.200 0.039 0.000 2.110 79 E HA -0.223 4.135 4.350 0.012 0.000 0.193 79 E C 1.840 178.478 176.600 0.063 0.000 0.988 79 E CA 1.711 58.132 56.400 0.034 0.000 0.804 79 E CB -0.558 29.155 29.700 0.022 0.000 0.745 79 E HN 0.385 nan 8.360 nan 0.000 0.458 80 S N -1.253 114.495 115.700 0.080 0.000 2.368 80 S HA -0.158 4.319 4.470 0.012 0.000 0.225 80 S C 1.801 176.460 174.600 0.099 0.000 1.030 80 S CA 1.224 59.476 58.200 0.086 0.000 0.999 80 S CB -0.620 62.628 63.200 0.080 0.000 0.844 80 S HN 0.467 nan 8.310 nan 0.000 0.459 81 F N 2.056 121.999 119.950 -0.011 0.000 2.113 81 F HA 0.049 4.583 4.527 0.012 0.000 0.297 81 F C 1.853 177.629 175.800 -0.041 0.000 1.103 81 F CA 1.446 59.434 58.000 -0.022 0.000 1.248 81 F CB -0.366 38.612 39.000 -0.037 0.000 0.999 81 F HN 0.183 nan 8.300 nan 0.000 0.475 82 L N -0.070 121.256 121.223 0.173 0.000 2.042 82 L HA -0.225 4.122 4.340 0.012 0.000 0.210 82 L C 2.793 179.602 176.870 -0.101 0.000 1.076 82 L CA 1.264 56.106 54.840 0.003 0.000 0.749 82 L CB -1.400 40.635 42.059 -0.039 0.000 0.893 82 L HN 0.249 nan 8.230 nan 0.000 0.432 83 A N -0.414 122.389 122.820 -0.028 0.000 1.930 83 A HA -0.264 4.063 4.320 0.012 0.000 0.217 83 A C 2.162 179.843 177.584 0.163 0.000 1.175 83 A CA 1.907 54.000 52.037 0.093 0.000 0.627 83 A CB -0.595 18.525 19.000 0.201 0.000 0.815 83 A HN 0.509 nan 8.150 nan 0.000 0.443 84 D N -0.751 119.659 120.400 0.017 0.000 2.097 84 D HA -0.169 4.479 4.640 0.012 0.000 0.197 84 D C 1.956 178.220 176.300 -0.060 0.000 0.984 84 D CA 1.680 55.661 54.000 -0.032 0.000 0.826 84 D CB -0.131 40.580 40.800 -0.149 0.000 0.973 84 D HN 0.475 nan 8.370 nan 0.000 0.460 85 M N 0.375 119.851 119.600 -0.207 0.000 2.254 85 M HA -0.049 4.439 4.480 0.012 0.000 0.265 85 M C 2.128 178.507 176.300 0.131 0.000 1.066 85 M CA 1.304 56.515 55.300 -0.148 0.000 1.123 85 M CB 0.054 32.454 32.600 -0.332 0.000 1.388 85 M HN 0.036 nan 8.290 nan 0.000 0.425 86 A N -0.029 122.869 122.820 0.131 0.000 2.070 86 A HA -0.172 4.155 4.320 0.012 0.000 0.220 86 A C 1.880 179.766 177.584 0.504 0.000 1.159 86 A CA 1.183 53.406 52.037 0.310 0.000 0.656 86 A CB -0.642 18.209 19.000 -0.248 0.000 0.800 86 A HN 0.593 nan 8.150 nan 0.000 0.453 87 Q N -0.427 119.660 119.800 0.480 0.000 2.308 87 Q HA -0.175 4.173 4.340 0.012 0.000 0.209 87 Q C 2.260 178.409 176.000 0.249 0.000 0.985 87 Q CA 1.271 57.305 55.803 0.384 0.000 0.881 87 Q CB -0.692 28.171 28.738 0.208 0.000 0.917 87 Q HN 0.719 nan 8.270 nan 0.000 0.443 88 A N -0.481 122.487 122.820 0.247 0.000 1.978 88 A HA -0.196 4.131 4.320 0.012 0.000 0.220 88 A C 1.716 179.302 177.584 0.004 0.000 1.170 88 A CA 1.048 53.160 52.037 0.125 0.000 0.636 88 A CB -0.712 18.397 19.000 0.183 0.000 0.810 88 A HN 0.364 nan 8.150 nan 0.000 0.448 89 Y N 0.452 120.756 120.300 0.005 0.000 2.509 89 Y HA -0.063 4.494 4.550 0.012 0.000 0.293 89 Y C 1.516 177.444 175.900 0.046 0.000 1.133 89 Y CA 1.222 59.273 58.100 -0.083 0.000 1.283 89 Y CB 0.165 38.498 38.460 -0.211 0.000 1.001 89 Y HN 0.339 nan 8.280 nan 0.000 0.555 90 N N -0.113 118.686 118.700 0.165 0.000 2.322 90 N HA 0.063 4.810 4.740 0.012 0.000 0.194 90 N C 0.381 175.865 175.510 -0.044 0.000 1.126 90 N CA 0.451 53.536 53.050 0.059 0.000 0.845 90 N CB 0.179 38.693 38.487 0.044 0.000 0.976 90 N HN 0.372 nan 8.380 nan 0.000 0.475 91 R N -0.155 120.309 120.500 -0.059 0.000 2.616 91 R HA 0.314 4.661 4.340 0.012 0.000 0.427 91 R C -0.195 176.044 176.300 -0.103 0.000 1.030 91 R CA -0.279 55.777 56.100 -0.074 0.000 1.133 91 R CB 0.659 30.938 30.300 -0.035 0.000 1.444 91 R HN -0.014 nan 8.270 nan 0.000 0.578 92 L N 2.321 123.451 121.223 -0.156 0.000 2.525 92 L HA 0.018 4.366 4.340 0.012 0.000 0.278 92 L C 0.996 177.851 176.870 -0.025 0.000 1.218 92 L CA 0.407 55.167 54.840 -0.134 0.000 0.878 92 L CB 0.257 42.243 42.059 -0.122 0.000 1.127 92 L HN 0.202 nan 8.230 nan 0.000 0.492 93 T N 1.597 116.130 114.554 -0.035 0.000 2.870 93 T HA 0.311 4.668 4.350 0.012 0.000 0.300 93 T C -2.176 172.541 174.700 0.029 0.000 0.989 93 T CA -1.555 60.539 62.100 -0.010 0.000 1.139 93 T CB 0.931 69.754 68.868 -0.075 0.000 0.920 93 T HN 0.384 nan 8.240 nan 0.000 0.537 94 P HA 0.160 nan 4.420 nan 0.000 0.274 94 P C -0.627 176.603 177.300 -0.118 0.000 1.231 94 P CA -0.629 62.482 63.100 0.018 0.000 0.790 94 P CB 0.395 32.123 31.700 0.047 0.000 0.951 95 Y N 2.012 122.260 120.300 -0.085 0.000 2.597 95 Y HA 0.009 4.566 4.550 0.012 0.000 0.336 95 Y C -0.741 175.124 175.900 -0.058 0.000 1.216 95 Y CA -0.748 57.317 58.100 -0.058 0.000 1.463 95 Y CB -0.896 37.524 38.460 -0.067 0.000 1.303 95 Y HN 0.423 nan 8.280 nan 0.000 0.576 96 P HA -0.211 nan 4.420 nan 0.000 0.218 96 P C 0.312 177.628 177.300 0.027 0.000 1.146 96 P CA 1.996 65.124 63.100 0.047 0.000 0.820 96 P CB 0.171 31.902 31.700 0.051 0.000 0.778 97 D N -2.658 117.765 120.400 0.038 0.000 2.440 97 D HA 0.200 4.847 4.640 0.012 0.000 0.216 97 D C 1.379 177.659 176.300 -0.035 0.000 1.150 97 D CA -0.115 53.883 54.000 -0.003 0.000 0.832 97 D CB -0.617 40.181 40.800 -0.002 0.000 0.992 97 D HN 0.024 nan 8.370 nan 0.000 0.502 98 A N 1.191 123.984 122.820 -0.045 0.000 1.855 98 A HA 0.144 4.472 4.320 0.012 0.000 0.215 98 A C 2.391 179.873 177.584 -0.170 0.000 1.191 98 A CA 1.907 53.868 52.037 -0.127 0.000 0.613 98 A CB -0.900 17.999 19.000 -0.168 0.000 0.829 98 A HN 0.325 nan 8.150 nan 0.000 0.442 99 A N -0.829 121.912 122.820 -0.131 0.000 1.883 99 A HA -0.263 4.064 4.320 0.012 0.000 0.217 99 A C 2.246 179.752 177.584 -0.129 0.000 1.186 99 A CA 1.939 53.892 52.037 -0.140 0.000 0.624 99 A CB -0.691 18.254 19.000 -0.091 0.000 0.822 99 A HN 0.656 nan 8.150 nan 0.000 0.444 100 Q N -0.801 118.945 119.800 -0.090 0.000 2.124 100 Q HA -0.207 4.140 4.340 0.012 0.000 0.202 100 Q C 2.260 178.212 176.000 -0.081 0.000 0.977 100 Q CA 1.802 57.561 55.803 -0.074 0.000 0.850 100 Q CB -0.429 28.279 28.738 -0.050 0.000 0.901 100 Q HN 0.752 nan 8.270 nan 0.000 0.429 101 C N 0.234 119.483 119.300 -0.085 0.000 2.442 101 C HA -0.124 4.344 4.460 0.012 0.000 0.279 101 C C 2.582 177.514 174.990 -0.096 0.000 1.237 101 C CA 0.869 59.847 59.018 -0.067 0.000 1.722 101 C CB -1.176 26.538 27.740 -0.043 0.000 2.056 101 C HN 0.637 nan 8.230 nan 0.000 0.469 102 L N 1.355 122.460 121.223 -0.197 0.000 2.127 102 L HA -0.114 4.234 4.340 0.012 0.000 0.211 102 L C 3.016 179.769 176.870 -0.195 0.000 1.089 102 L CA 1.611 56.286 54.840 -0.275 0.000 0.757 102 L CB -0.743 41.014 42.059 -0.504 0.000 0.899 102 L HN 0.518 nan 8.230 nan 0.000 0.434 103 A N 0.010 122.735 122.820 -0.158 0.000 1.902 103 A HA -0.213 4.115 4.320 0.012 0.000 0.217 103 A C 2.096 179.631 177.584 -0.082 0.000 1.181 103 A CA 1.627 53.595 52.037 -0.116 0.000 0.623 103 A CB -0.396 18.547 19.000 -0.095 0.000 0.818 103 A HN 0.484 nan 8.150 nan 0.000 0.443 104 E N -0.566 119.593 120.200 -0.068 0.000 2.482 104 E HA 0.077 4.435 4.350 0.012 0.000 0.196 104 E C 0.776 177.354 176.600 -0.037 0.000 1.047 104 E CA 0.183 56.554 56.400 -0.047 0.000 0.869 104 E CB -0.055 29.621 29.700 -0.040 0.000 0.836 104 E HN 0.600 nan 8.360 nan 0.000 0.520 105 L N -0.105 121.094 121.223 -0.039 0.000 2.728 105 L HA 0.265 4.612 4.340 0.012 0.000 0.238 105 L C 2.037 178.892 176.870 -0.026 0.000 1.143 105 L CA -0.244 54.586 54.840 -0.015 0.000 0.937 105 L CB 0.174 42.250 42.059 0.029 0.000 1.225 105 L HN 0.073 nan 8.230 nan 0.000 0.507 106 A N 1.252 124.044 122.820 -0.046 0.000 1.986 106 A HA -0.126 4.202 4.320 0.012 0.000 0.220 106 A C -0.020 177.548 177.584 -0.026 0.000 1.171 106 A CA 1.553 53.562 52.037 -0.047 0.000 0.640 106 A CB -1.374 17.595 19.000 -0.053 0.000 0.811 106 A HN 0.297 nan 8.150 nan 0.000 0.451 107 P HA -0.025 nan 4.420 nan 0.000 0.217 107 P C 0.369 177.668 177.300 -0.003 0.000 1.150 107 P CA 0.744 63.837 63.100 -0.012 0.000 0.832 107 P CB -0.012 31.681 31.700 -0.013 0.000 0.787 108 L N -0.837 120.387 121.223 0.001 0.000 2.439 108 L HA 0.216 4.563 4.340 0.012 0.000 0.259 108 L C 0.870 177.755 176.870 0.023 0.000 1.129 108 L CA -1.153 53.694 54.840 0.012 0.000 0.803 108 L CB 0.317 42.384 42.059 0.014 0.000 1.161 108 L HN -0.247 nan 8.230 nan 0.000 0.462 109 K N 2.098 122.518 120.400 0.033 0.000 2.368 109 K HA 0.246 4.573 4.320 0.012 0.000 0.282 109 K C -0.511 176.140 176.600 0.086 0.000 1.035 109 K CA 0.163 56.481 56.287 0.051 0.000 0.973 109 K CB 0.597 33.127 32.500 0.049 0.000 0.957 109 K HN 0.467 nan 8.250 nan 0.000 0.474 110 R N 1.012 121.584 120.500 0.120 0.000 2.437 110 R HA 0.657 5.005 4.340 0.012 0.000 0.310 110 R C -0.684 175.836 176.300 0.366 0.000 0.955 110 R CA -0.631 55.604 56.100 0.225 0.000 0.851 110 R CB 1.909 32.265 30.300 0.093 0.000 1.161 110 R HN 0.686 nan 8.270 nan 0.000 0.446 111 A N 3.228 126.293 122.820 0.410 0.000 2.609 111 A HA 0.666 4.993 4.320 0.012 0.000 0.291 111 A C -1.247 176.366 177.584 0.048 0.000 1.096 111 A CA -0.705 51.465 52.037 0.223 0.000 0.684 111 A CB 1.407 20.471 19.000 0.106 0.000 1.282 111 A HN 0.625 nan 8.150 nan 0.000 0.412 112 I N 0.784 121.214 120.570 -0.233 0.000 2.433 112 I HA 0.437 4.614 4.170 0.012 0.000 0.292 112 I C -1.236 174.821 176.117 -0.099 0.000 1.001 112 I CA -0.756 60.388 61.300 -0.261 0.000 1.119 112 I CB 1.862 39.556 38.000 -0.509 0.000 1.289 112 I HN 0.536 nan 8.210 nan 0.000 0.438 113 L N 6.689 127.904 121.223 -0.013 0.000 2.316 113 L HA 0.591 4.939 4.340 0.012 0.000 0.280 113 L C -0.579 176.339 176.870 0.079 0.000 1.006 113 L CA 0.320 55.209 54.840 0.081 0.000 0.836 113 L CB 1.418 43.648 42.059 0.285 0.000 1.221 113 L HN 0.558 nan 8.230 nan 0.000 0.418 114 S N 3.221 118.935 115.700 0.023 0.000 2.569 114 S HA 0.462 4.939 4.470 0.012 0.000 0.280 114 S C 0.535 175.147 174.600 0.019 0.000 1.111 114 S CA -0.732 57.477 58.200 0.014 0.000 0.887 114 S CB 1.254 64.399 63.200 -0.091 0.000 1.095 114 S HN 0.695 nan 8.310 nan 0.000 0.476 115 N N 1.974 120.661 118.700 -0.021 0.000 2.364 115 N HA 0.002 4.750 4.740 0.012 0.000 0.183 115 N C 1.059 176.427 175.510 -0.237 0.000 1.022 115 N CA 0.870 53.839 53.050 -0.135 0.000 0.883 115 N CB -0.711 37.405 38.487 -0.617 0.000 0.965 115 N HN 0.745 nan 8.380 nan 0.000 0.438 116 G N 0.267 109.011 108.800 -0.093 0.000 2.391 116 G HA2 0.306 4.274 3.960 0.012 0.000 0.234 116 G HA3 0.306 4.274 3.960 0.012 0.000 0.234 116 G C 0.100 175.170 174.900 0.282 0.000 1.284 116 G CA 0.083 45.352 45.100 0.282 0.000 0.873 116 G HN 0.302 nan 8.290 nan 0.000 0.549 117 A N 4.035 127.094 122.820 0.398 0.000 2.425 117 A HA 0.519 4.846 4.320 0.012 0.000 0.242 117 A C -0.532 177.148 177.584 0.160 0.000 1.077 117 A CA -0.789 51.421 52.037 0.288 0.000 0.781 117 A CB 0.456 19.646 19.000 0.317 0.000 1.020 117 A HN 0.487 nan 8.150 nan 0.000 0.494 118 P HA -0.201 nan 4.420 nan 0.000 0.214 118 P C 0.663 177.971 177.300 0.013 0.000 1.169 118 P CA 1.744 64.870 63.100 0.044 0.000 0.908 118 P CB 0.085 31.805 31.700 0.033 0.000 0.791 119 D N -1.591 118.800 120.400 -0.014 0.000 2.178 119 D HA -0.114 4.534 4.640 0.012 0.000 0.201 119 D C 1.942 178.192 176.300 -0.083 0.000 0.980 119 D CA 1.149 55.105 54.000 -0.073 0.000 0.842 119 D CB -0.443 40.273 40.800 -0.141 0.000 0.948 119 D HN 0.230 nan 8.370 nan 0.000 0.472 120 M N 0.065 119.647 119.600 -0.029 0.000 2.067 120 M HA -0.125 4.362 4.480 0.012 0.000 0.260 120 M C 2.389 178.705 176.300 0.026 0.000 1.069 120 M CA 1.170 56.492 55.300 0.036 0.000 1.117 120 M CB -0.277 32.469 32.600 0.243 0.000 1.334 120 M HN -0.018 nan 8.290 nan 0.000 0.407 121 L N -0.276 120.965 121.223 0.030 0.000 2.046 121 L HA -0.259 4.088 4.340 0.012 0.000 0.208 121 L C 2.663 179.489 176.870 -0.073 0.000 1.077 121 L CA 1.573 56.385 54.840 -0.047 0.000 0.747 121 L CB -0.843 41.191 42.059 -0.043 0.000 0.896 121 L HN 0.431 nan 8.230 nan 0.000 0.432 122 Q N 0.274 120.046 119.800 -0.046 0.000 2.030 122 Q HA -0.253 4.095 4.340 0.012 0.000 0.204 122 Q C 2.288 178.258 176.000 -0.050 0.000 0.986 122 Q CA 2.237 58.017 55.803 -0.039 0.000 0.843 122 Q CB -0.159 28.559 28.738 -0.032 0.000 0.904 122 Q HN 0.463 nan 8.270 nan 0.000 0.420 123 A N 0.705 123.486 122.820 -0.065 0.000 1.883 123 A HA -0.206 4.121 4.320 0.012 0.000 0.217 123 A C 2.066 179.594 177.584 -0.094 0.000 1.186 123 A CA 1.559 53.554 52.037 -0.071 0.000 0.624 123 A CB -1.052 17.899 19.000 -0.082 0.000 0.822 123 A HN 0.534 nan 8.150 nan 0.000 0.444 124 L N -0.028 121.108 121.223 -0.144 0.000 1.990 124 L HA -0.169 4.179 4.340 0.012 0.000 0.213 124 L C 2.417 179.103 176.870 -0.306 0.000 1.072 124 L CA 2.310 56.967 54.840 -0.305 0.000 0.755 124 L CB -0.518 41.266 42.059 -0.457 0.000 0.889 124 L HN 0.175 nan 8.230 nan 0.000 0.432 125 V N -0.243 119.576 119.914 -0.159 0.000 2.379 125 V HA -0.215 3.913 4.120 0.012 0.000 0.245 125 V C 2.741 178.880 176.094 0.074 0.000 1.044 125 V CA 1.480 63.816 62.300 0.061 0.000 1.036 125 V CB -1.257 30.633 31.823 0.112 0.000 0.664 125 V HN 0.610 nan 8.190 nan 0.000 0.453 126 A N 0.596 123.426 122.820 0.018 0.000 1.902 126 A HA -0.209 4.119 4.320 0.012 0.000 0.217 126 A C 2.018 179.608 177.584 0.010 0.000 1.181 126 A CA 1.938 53.986 52.037 0.017 0.000 0.623 126 A CB -0.634 18.364 19.000 -0.003 0.000 0.818 126 A HN 0.584 nan 8.150 nan 0.000 0.443 127 N N 0.320 119.013 118.700 -0.013 0.000 2.381 127 N HA -0.025 4.723 4.740 0.012 0.000 0.182 127 N C 1.503 177.023 175.510 0.017 0.000 1.025 127 N CA 1.217 54.260 53.050 -0.011 0.000 0.888 127 N CB -0.354 38.111 38.487 -0.037 0.000 0.965 127 N HN 0.496 nan 8.380 nan 0.000 0.438 128 A N -0.035 122.820 122.820 0.058 0.000 2.218 128 A HA 0.386 4.713 4.320 0.012 0.000 0.209 128 A C 1.471 179.109 177.584 0.089 0.000 1.168 128 A CA 0.700 52.814 52.037 0.128 0.000 0.804 128 A CB -0.280 18.930 19.000 0.350 0.000 0.834 128 A HN 0.259 nan 8.150 nan 0.000 0.482 129 G N -0.908 107.929 108.800 0.062 0.000 2.176 129 G HA2 -0.228 3.740 3.960 0.012 0.000 0.252 129 G HA3 -0.228 3.740 3.960 0.012 0.000 0.252 129 G C 0.419 175.337 174.900 0.031 0.000 1.024 129 G CA 0.535 45.656 45.100 0.034 0.000 0.755 129 G HN 0.558 nan 8.290 nan 0.000 0.507 130 L N 0.057 121.327 121.223 0.079 0.000 2.857 130 L HA 0.169 4.517 4.340 0.012 0.000 0.249 130 L C 2.412 179.348 176.870 0.109 0.000 1.172 130 L CA 0.565 55.440 54.840 0.059 0.000 0.980 130 L CB 0.042 42.190 42.059 0.149 0.000 1.299 130 L HN 0.196 nan 8.230 nan 0.000 0.535 131 T N -0.471 114.149 114.554 0.109 0.000 2.737 131 T HA -0.176 4.181 4.350 0.012 0.000 0.269 131 T C 1.106 175.853 174.700 0.079 0.000 1.040 131 T CA 1.509 63.683 62.100 0.123 0.000 1.142 131 T CB -0.123 68.786 68.868 0.068 0.000 0.861 131 T HN 0.332 nan 8.240 nan 0.000 0.456 132 D N 0.879 121.281 120.400 0.003 0.000 2.336 132 D HA 0.128 4.776 4.640 0.012 0.000 0.229 132 D C 1.194 177.426 176.300 -0.112 0.000 1.061 132 D CA 0.210 54.190 54.000 -0.033 0.000 0.875 132 D CB 0.131 40.909 40.800 -0.037 0.000 0.904 132 D HN 0.285 nan 8.370 nan 0.000 0.525 133 S N -0.208 115.355 115.700 -0.227 0.000 2.540 133 S HA 0.161 4.638 4.470 0.012 0.000 0.218 133 S C -0.004 174.144 174.600 -0.754 0.000 0.977 133 S CA -0.283 57.607 58.200 -0.516 0.000 0.918 133 S CB 0.358 63.121 63.200 -0.728 0.000 0.806 133 S HN 0.055 nan 8.310 nan 0.000 0.496 134 F N 1.025 120.950 119.950 -0.041 0.000 2.556 134 F HA 0.419 4.953 4.527 0.012 0.000 0.314 134 F C 0.591 176.386 175.800 -0.008 0.000 1.106 134 F CA -1.462 56.523 58.000 -0.025 0.000 0.911 134 F CB 1.368 40.355 39.000 -0.023 0.000 1.190 134 F HN -0.118 nan 8.300 nan 0.000 0.448 135 D N 1.650 122.171 120.400 0.201 0.000 2.289 135 D HA 0.231 4.879 4.640 0.012 0.000 0.207 135 D C 0.298 176.664 176.300 0.110 0.000 0.966 135 D CA 0.791 54.861 54.000 0.117 0.000 0.868 135 D CB 0.562 41.414 40.800 0.087 0.000 0.943 135 D HN 0.421 nan 8.370 nan 0.000 0.514 136 A N 0.174 123.074 122.820 0.134 0.000 2.540 136 A HA 0.480 4.808 4.320 0.012 0.000 0.297 136 A C -1.302 176.284 177.584 0.004 0.000 1.056 136 A CA -0.553 51.525 52.037 0.067 0.000 0.700 136 A CB 1.815 20.845 19.000 0.051 0.000 1.280 136 A HN -0.104 nan 8.150 nan 0.000 0.398 137 V N 3.634 123.526 119.914 -0.036 0.000 2.304 137 V HA 0.359 4.486 4.120 0.012 0.000 0.278 137 V C -0.466 175.588 176.094 -0.068 0.000 1.018 137 V CA -0.032 62.194 62.300 -0.123 0.000 0.814 137 V CB 0.724 32.472 31.823 -0.124 0.000 1.021 137 V HN 0.683 nan 8.190 nan 0.000 0.440 138 I N 3.596 124.129 120.570 -0.062 0.000 2.336 138 I HA 0.412 4.590 4.170 0.012 0.000 0.292 138 I C 0.490 176.594 176.117 -0.021 0.000 0.991 138 I CA 0.098 61.383 61.300 -0.024 0.000 1.227 138 I CB 1.748 39.748 38.000 -0.001 0.000 1.366 138 I HN 0.552 nan 8.210 nan 0.000 0.466 139 S N 4.396 120.091 115.700 -0.009 0.000 2.525 139 S HA 0.289 4.767 4.470 0.012 0.000 0.290 139 S C 0.990 175.582 174.600 -0.012 0.000 1.152 139 S CA -0.870 57.336 58.200 0.011 0.000 1.072 139 S CB 1.700 64.925 63.200 0.042 0.000 1.027 139 S HN 0.502 nan 8.310 nan 0.000 0.500 140 V N 1.961 121.869 119.914 -0.011 0.000 3.141 140 V HA 0.055 4.183 4.120 0.012 0.000 0.265 140 V C 1.670 177.670 176.094 -0.157 0.000 1.126 140 V CA 1.846 64.092 62.300 -0.090 0.000 1.141 140 V CB -1.133 30.644 31.823 -0.077 0.000 0.743 140 V HN 0.900 nan 8.190 nan 0.000 0.492 141 D N 1.931 122.300 120.400 -0.051 0.000 2.133 141 D HA -0.206 4.441 4.640 0.012 0.000 0.195 141 D C 2.131 178.313 176.300 -0.196 0.000 0.997 141 D CA 1.970 55.940 54.000 -0.050 0.000 0.840 141 D CB -0.218 40.647 40.800 0.108 0.000 0.947 141 D HN 0.543 nan 8.370 nan 0.000 0.452 142 A N 0.030 122.771 122.820 -0.132 0.000 1.986 142 A HA -0.188 4.139 4.320 0.012 0.000 0.220 142 A C 2.021 179.482 177.584 -0.205 0.000 1.171 142 A CA 1.387 53.345 52.037 -0.131 0.000 0.640 142 A CB -0.329 18.622 19.000 -0.081 0.000 0.811 142 A HN 0.117 nan 8.150 nan 0.000 0.451 143 K N -1.275 118.959 120.400 -0.278 0.000 2.379 143 K HA 0.097 4.425 4.320 0.012 0.000 0.194 143 K C 0.060 176.359 176.600 -0.502 0.000 1.031 143 K CA 0.211 56.305 56.287 -0.320 0.000 1.037 143 K CB 0.099 32.426 32.500 -0.289 0.000 0.824 143 K HN 0.550 nan 8.250 nan 0.000 0.516 144 R N 0.459 120.480 120.500 -0.799 0.000 3.333 144 R HA -0.149 4.198 4.340 0.012 0.000 0.256 144 R C -0.030 175.586 176.300 -1.139 0.000 1.010 144 R CA 0.694 55.903 56.100 -1.485 0.000 0.680 144 R CB -2.340 27.455 30.300 -0.843 0.000 1.102 144 R HN 0.181 nan 8.270 nan 0.000 0.440 145 V N -4.280 115.101 119.914 -0.889 0.000 3.182 145 V HA 0.881 5.009 4.120 0.012 0.000 0.308 145 V C -0.541 175.294 176.094 -0.432 0.000 1.240 145 V CA -1.149 60.852 62.300 -0.498 0.000 1.063 145 V CB 2.268 33.728 31.823 -0.604 0.000 1.076 145 V HN -0.024 nan 8.190 nan 0.000 0.446 146 F N 0.071 120.125 119.950 0.174 0.000 2.579 146 F HA 0.689 5.224 4.527 0.014 0.000 0.324 146 F C 0.594 176.533 175.800 0.231 0.000 1.058 146 F CA -1.071 57.059 58.000 0.217 0.000 0.944 146 F CB 1.826 41.004 39.000 0.296 0.000 1.245 146 F HN 0.504 nan 8.300 nan 0.000 0.477 147 K N 2.607 123.286 120.400 0.466 0.000 2.440 147 K HA 0.086 4.413 4.320 0.012 0.000 0.270 147 K C -1.916 175.038 176.600 0.590 0.000 0.980 147 K CA -0.969 55.580 56.287 0.436 0.000 0.953 147 K CB 0.176 32.997 32.500 0.535 0.000 0.925 147 K HN 0.286 nan 8.250 nan 0.000 0.497 148 P HA -0.047 nan 4.420 nan 0.000 0.253 148 P C -0.555 176.990 177.300 0.408 0.000 1.459 148 P CA 0.069 63.469 63.100 0.500 0.000 0.908 148 P CB 0.055 31.994 31.700 0.398 0.000 1.470 149 H N 3.622 122.820 119.070 0.214 0.000 3.094 149 H HA -0.004 4.560 4.556 0.012 0.000 0.320 149 H C -1.051 174.350 175.328 0.121 0.000 1.000 149 H CA -0.665 55.462 56.048 0.132 0.000 1.413 149 H CB 0.862 30.672 29.762 0.081 0.000 1.405 149 H HN 0.042 nan 8.280 nan 0.000 0.586 150 P HA -0.170 nan 4.420 nan 0.000 0.218 150 P C 0.985 178.361 177.300 0.127 0.000 1.148 150 P CA 1.055 64.319 63.100 0.274 0.000 0.822 150 P CB 0.436 32.297 31.700 0.267 0.000 0.784 151 D N -0.232 120.351 120.400 0.305 0.000 2.218 151 D HA -0.083 4.564 4.640 0.012 0.000 0.204 151 D C 2.027 178.234 176.300 -0.156 0.000 0.976 151 D CA 1.005 55.031 54.000 0.043 0.000 0.853 151 D CB -0.185 40.589 40.800 -0.042 0.000 0.939 151 D HN 0.169 nan 8.370 nan 0.000 0.481 152 S N 0.104 115.669 115.700 -0.225 0.000 2.368 152 S HA -0.174 4.303 4.470 0.012 0.000 0.225 152 S C 1.795 176.098 174.600 -0.495 0.000 1.030 152 S CA 0.897 58.864 58.200 -0.389 0.000 0.999 152 S CB -0.381 62.514 63.200 -0.508 0.000 0.844 152 S HN 0.380 nan 8.310 nan 0.000 0.459 153 Y N 1.426 121.483 120.300 -0.405 0.000 2.395 153 Y HA 0.255 4.812 4.550 0.012 0.000 0.293 153 Y C 2.514 178.007 175.900 -0.678 0.000 1.123 153 Y CA 0.018 57.758 58.100 -0.599 0.000 1.227 153 Y CB -0.810 36.953 38.460 -1.162 0.000 1.012 153 Y HN 0.245 nan 8.280 nan 0.000 0.552 154 A N 0.390 122.848 122.820 -0.602 0.000 1.978 154 A HA -0.166 4.161 4.320 0.012 0.000 0.220 154 A C 2.155 179.768 177.584 0.049 0.000 1.170 154 A CA 1.360 53.341 52.037 -0.093 0.000 0.636 154 A CB -1.085 17.946 19.000 0.052 0.000 0.810 154 A HN 0.514 nan 8.150 nan 0.000 0.448 155 L N -0.524 120.689 121.223 -0.017 0.000 2.187 155 L HA -0.202 4.145 4.340 0.012 0.000 0.213 155 L C 2.464 179.385 176.870 0.086 0.000 1.100 155 L CA 0.972 55.825 54.840 0.021 0.000 0.765 155 L CB -0.576 41.469 42.059 -0.023 0.000 0.904 155 L HN 0.276 nan 8.230 nan 0.000 0.437 156 V N -0.191 119.817 119.914 0.157 0.000 2.255 156 V HA -0.345 3.782 4.120 0.012 0.000 0.247 156 V C 2.458 178.652 176.094 0.168 0.000 1.051 156 V CA 2.224 64.633 62.300 0.181 0.000 1.018 156 V CB -0.497 31.484 31.823 0.265 0.000 0.641 156 V HN 0.505 nan 8.190 nan 0.000 0.445 157 E N -0.096 120.241 120.200 0.229 0.000 2.077 157 E HA -0.255 4.102 4.350 0.012 0.000 0.193 157 E C 2.235 178.909 176.600 0.123 0.000 0.989 157 E CA 1.499 58.011 56.400 0.186 0.000 0.800 157 E CB -0.085 29.750 29.700 0.225 0.000 0.746 157 E HN 0.696 nan 8.360 nan 0.000 0.452 158 E N -0.377 119.890 120.200 0.111 0.000 2.085 158 E HA -0.197 4.161 4.350 0.012 0.000 0.194 158 E C 2.067 178.702 176.600 0.059 0.000 0.994 158 E CA 1.554 57.998 56.400 0.074 0.000 0.801 158 E CB 0.157 29.891 29.700 0.056 0.000 0.743 158 E HN 0.177 nan 8.360 nan 0.000 0.453 159 V N 0.451 120.402 119.914 0.061 0.000 2.599 159 V HA -0.092 4.036 4.120 0.012 0.000 0.245 159 V C 1.950 178.076 176.094 0.053 0.000 1.046 159 V CA 1.015 63.344 62.300 0.049 0.000 1.065 159 V CB -0.040 31.808 31.823 0.043 0.000 0.703 159 V HN 0.221 nan 8.190 nan 0.000 0.464 160 L N -0.047 121.215 121.223 0.064 0.000 2.556 160 L HA 0.381 4.728 4.340 0.012 0.000 0.226 160 L C 1.769 178.674 176.870 0.060 0.000 1.089 160 L CA 0.894 55.770 54.840 0.060 0.000 0.864 160 L CB -0.086 42.009 42.059 0.061 0.000 1.067 160 L HN 0.531 nan 8.230 nan 0.000 0.477 161 G N 1.283 110.124 108.800 0.069 0.000 2.143 161 G HA2 -0.249 3.718 3.960 0.012 0.000 0.248 161 G HA3 -0.249 3.718 3.960 0.012 0.000 0.248 161 G C 0.248 175.190 174.900 0.071 0.000 0.991 161 G CA 0.321 45.461 45.100 0.066 0.000 0.689 161 G HN 0.254 nan 8.290 nan 0.000 0.522 162 V N -1.310 118.655 119.914 0.085 0.000 2.630 162 V HA 0.926 5.054 4.120 0.012 0.000 0.305 162 V C 0.710 176.882 176.094 0.131 0.000 1.046 162 V CA -0.083 62.270 62.300 0.088 0.000 0.934 162 V CB 1.437 33.302 31.823 0.070 0.000 1.003 162 V HN 1.032 nan 8.190 nan 0.000 0.451 163 T N 0.754 115.382 114.554 0.123 0.000 2.882 163 T HA 0.432 4.790 4.350 0.012 0.000 0.287 163 T C -1.715 173.123 174.700 0.230 0.000 1.014 163 T CA -1.428 60.763 62.100 0.152 0.000 1.049 163 T CB 1.072 69.996 68.868 0.094 0.000 1.001 163 T HN 0.553 nan 8.240 nan 0.000 0.525 164 P HA -0.097 nan 4.420 nan 0.000 0.216 164 P C 1.595 179.106 177.300 0.352 0.000 1.150 164 P CA 1.582 64.984 63.100 0.503 0.000 0.843 164 P CB -0.294 31.491 31.700 0.141 0.000 0.787 165 A N -0.325 122.596 122.820 0.169 0.000 2.125 165 A HA -0.183 4.145 4.320 0.012 0.000 0.219 165 A C 1.673 179.321 177.584 0.106 0.000 1.156 165 A CA 1.367 53.471 52.037 0.112 0.000 0.671 165 A CB -0.926 18.109 19.000 0.059 0.000 0.794 165 A HN 0.272 nan 8.150 nan 0.000 0.459 166 E N -0.619 119.647 120.200 0.110 0.000 2.465 166 E HA 0.230 4.588 4.350 0.012 0.000 0.195 166 E C -0.920 175.709 176.600 0.048 0.000 1.028 166 E CA -0.259 56.184 56.400 0.072 0.000 0.899 166 E CB 0.637 30.374 29.700 0.062 0.000 1.032 166 E HN 0.296 nan 8.360 nan 0.000 0.468 167 V N 2.014 121.959 119.914 0.052 0.000 2.459 167 V HA 0.237 4.365 4.120 0.012 0.000 0.295 167 V C -0.632 175.443 176.094 -0.030 0.000 1.029 167 V CA -0.945 61.309 62.300 -0.077 0.000 0.874 167 V CB 1.824 33.408 31.823 -0.399 0.000 0.985 167 V HN 0.106 nan 8.190 nan 0.000 0.438 168 L N 5.653 126.844 121.223 -0.054 0.000 2.262 168 L HA 0.563 4.910 4.340 0.012 0.000 0.288 168 L C -0.875 175.940 176.870 -0.091 0.000 1.035 168 L CA -0.018 54.813 54.840 -0.014 0.000 0.820 168 L CB 0.704 42.745 42.059 -0.030 0.000 1.204 168 L HN 0.540 nan 8.230 nan 0.000 0.424 169 F N 5.364 125.222 119.950 -0.153 0.000 2.404 169 F HA 0.599 5.133 4.527 0.012 0.000 0.345 169 F C -0.431 175.272 175.800 -0.161 0.000 1.110 169 F CA -0.289 57.612 58.000 -0.165 0.000 1.130 169 F CB 1.201 40.203 39.000 0.004 0.000 1.129 169 F HN 0.210 nan 8.300 nan 0.000 0.500 170 V N 5.138 124.628 119.914 -0.707 0.000 2.417 170 V HA 0.609 4.737 4.120 0.012 0.000 0.291 170 V C -0.527 175.317 176.094 -0.416 0.000 1.024 170 V CA -0.453 61.533 62.300 -0.524 0.000 0.861 170 V CB 1.336 32.645 31.823 -0.856 0.000 0.985 170 V HN 0.782 nan 8.190 nan 0.000 0.436 171 S N 2.256 117.878 115.700 -0.130 0.000 2.535 171 S HA 0.391 4.869 4.470 0.012 0.000 0.272 171 S C 0.560 175.161 174.600 0.002 0.000 1.149 171 S CA 0.134 58.316 58.200 -0.030 0.000 0.888 171 S CB 2.128 65.403 63.200 0.125 0.000 1.110 171 S HN 0.956 nan 8.310 nan 0.000 0.463 172 S N 2.484 118.195 115.700 0.017 0.000 2.556 172 S HA 0.257 4.735 4.470 0.012 0.000 0.216 172 S C 0.155 174.791 174.600 0.060 0.000 0.970 172 S CA -0.277 57.940 58.200 0.028 0.000 0.912 172 S CB -0.320 62.896 63.200 0.027 0.000 0.790 172 S HN 0.599 nan 8.310 nan 0.000 0.504 173 N N 1.790 120.509 118.700 0.032 0.000 2.437 173 N HA 0.315 5.062 4.740 0.012 0.000 0.259 173 N C 1.185 176.654 175.510 -0.069 0.000 0.983 173 N CA 0.241 53.297 53.050 0.010 0.000 0.937 173 N CB 1.547 39.947 38.487 -0.144 0.000 1.122 173 N HN 0.335 nan 8.380 nan 0.000 0.499 174 G N 2.482 111.326 108.800 0.072 0.000 2.529 174 G HA2 -0.327 3.641 3.960 0.012 0.000 0.219 174 G HA3 -0.327 3.641 3.960 0.012 0.000 0.219 174 G C 1.201 176.125 174.900 0.041 0.000 1.177 174 G CA 0.973 46.103 45.100 0.050 0.000 0.773 174 G HN 0.676 nan 8.290 nan 0.000 0.573 175 F N 1.048 121.103 119.950 0.175 0.000 2.202 175 F HA 0.019 4.553 4.527 0.012 0.000 0.301 175 F C 1.793 177.725 175.800 0.220 0.000 1.082 175 F CA 1.492 59.613 58.000 0.201 0.000 1.313 175 F CB -0.515 38.607 39.000 0.204 0.000 1.024 175 F HN 0.153 nan 8.300 nan 0.000 0.495 176 D N 0.783 120.769 120.400 -0.691 0.000 2.213 176 D HA -0.082 4.566 4.640 0.012 0.000 0.205 176 D C 2.248 178.512 176.300 -0.059 0.000 0.961 176 D CA 0.917 54.727 54.000 -0.317 0.000 0.853 176 D CB -0.089 40.484 40.800 -0.380 0.000 0.967 176 D HN 0.199 nan 8.370 nan 0.000 0.496 177 V N 0.332 120.211 119.914 -0.059 0.000 2.343 177 V HA -0.130 3.997 4.120 0.012 0.000 0.247 177 V C 2.513 178.545 176.094 -0.103 0.000 1.051 177 V CA 1.925 64.210 62.300 -0.026 0.000 1.036 177 V CB -0.918 30.890 31.823 -0.026 0.000 0.654 177 V HN 0.322 nan 8.190 nan 0.000 0.451 178 G N -0.175 108.569 108.800 -0.094 0.000 2.408 178 G HA2 -0.120 3.848 3.960 0.012 0.000 0.217 178 G HA3 -0.120 3.848 3.960 0.012 0.000 0.217 178 G C 1.600 176.443 174.900 -0.096 0.000 1.150 178 G CA 0.895 45.939 45.100 -0.094 0.000 0.776 178 G HN 0.582 nan 8.290 nan 0.000 0.542 179 G N 0.983 109.729 108.800 -0.091 0.000 2.402 179 G HA2 0.102 4.070 3.960 0.012 0.000 0.216 179 G HA3 0.102 4.070 3.960 0.012 0.000 0.216 179 G C 2.033 176.385 174.900 -0.913 0.000 1.162 179 G CA 1.435 46.398 45.100 -0.229 0.000 0.777 179 G HN 0.598 nan 8.290 nan 0.000 0.539 180 A N 0.620 122.809 122.820 -1.051 0.000 1.898 180 A HA 0.053 4.380 4.320 0.012 0.000 0.216 180 A C 2.384 179.652 177.584 -0.526 0.000 1.181 180 A CA 1.780 53.159 52.037 -1.098 0.000 0.620 180 A CB -0.242 18.207 19.000 -0.918 0.000 0.819 180 A HN 0.188 nan 8.150 nan 0.000 0.442 181 K N 0.119 120.332 120.400 -0.311 0.000 2.026 181 K HA -0.165 4.163 4.320 0.012 0.000 0.208 181 K C 1.835 178.309 176.600 -0.211 0.000 1.048 181 K CA 1.640 57.811 56.287 -0.193 0.000 0.929 181 K CB -0.810 31.606 32.500 -0.140 0.000 0.713 181 K HN 0.592 nan 8.250 nan 0.000 0.439 182 N N 0.602 119.179 118.700 -0.205 0.000 2.094 182 N HA -0.202 4.545 4.740 0.012 0.000 0.191 182 N C 1.558 176.959 175.510 -0.183 0.000 1.023 182 N CA 1.242 54.201 53.050 -0.152 0.000 0.857 182 N CB -0.314 38.119 38.487 -0.089 0.000 1.013 182 N HN 0.113 nan 8.380 nan 0.000 0.426 183 F N -0.616 119.060 119.950 -0.457 0.000 2.456 183 F HA 0.221 4.756 4.527 0.012 0.000 0.298 183 F C 1.600 177.096 175.800 -0.505 0.000 1.104 183 F CA 1.222 58.920 58.000 -0.503 0.000 1.435 183 F CB 0.074 38.622 39.000 -0.753 0.000 1.078 183 F HN 0.203 nan 8.300 nan 0.000 0.546 184 G N -0.964 107.570 108.800 -0.444 0.000 2.159 184 G HA2 -0.194 3.773 3.960 0.012 0.000 0.170 184 G HA3 -0.194 3.773 3.960 0.012 0.000 0.170 184 G C 0.045 174.873 174.900 -0.119 0.000 1.007 184 G CA -0.334 44.570 45.100 -0.327 0.000 0.672 184 G HN 0.092 nan 8.290 nan 0.000 0.507 185 F N 1.716 121.644 119.950 -0.036 0.000 2.380 185 F HA 0.742 5.276 4.527 0.012 0.000 0.325 185 F C 1.140 176.934 175.800 -0.010 0.000 1.136 185 F CA -0.976 57.032 58.000 0.014 0.000 1.171 185 F CB 1.387 40.414 39.000 0.045 0.000 1.230 185 F HN 0.044 nan 8.300 nan 0.000 0.554 186 S N 0.800 116.645 115.700 0.242 0.000 2.565 186 S HA 0.573 5.051 4.470 0.012 0.000 0.276 186 S C -0.772 173.931 174.600 0.172 0.000 1.326 186 S CA -0.471 57.808 58.200 0.131 0.000 1.045 186 S CB 0.367 63.650 63.200 0.138 0.000 0.918 186 S HN 0.372 nan 8.310 nan 0.000 0.505 187 V N 3.251 123.225 119.914 0.100 0.000 2.656 187 V HA 0.761 4.889 4.120 0.012 0.000 0.307 187 V C -0.054 176.128 176.094 0.147 0.000 1.051 187 V CA -0.800 61.588 62.300 0.146 0.000 0.893 187 V CB 1.597 33.489 31.823 0.114 0.000 0.999 187 V HN 1.046 nan 8.190 nan 0.000 0.426 188 A N 4.644 127.557 122.820 0.155 0.000 2.267 188 A HA 0.716 5.044 4.320 0.012 0.000 0.315 188 A C -0.104 177.512 177.584 0.053 0.000 1.297 188 A CA -0.592 51.536 52.037 0.152 0.000 0.865 188 A CB 0.490 19.541 19.000 0.086 0.000 1.165 188 A HN 0.856 nan 8.150 nan 0.000 0.513 189 R N 2.613 123.146 120.500 0.055 0.000 2.357 189 R HA 0.495 4.842 4.340 0.012 0.000 0.296 189 R C -1.263 175.040 176.300 0.005 0.000 1.052 189 R CA -0.288 55.826 56.100 0.023 0.000 0.988 189 R CB 0.832 31.143 30.300 0.018 0.000 1.025 189 R HN 0.404 nan 8.270 nan 0.000 0.469 190 V N 4.319 124.222 119.914 -0.018 0.000 2.334 190 V HA 0.360 4.488 4.120 0.012 0.000 0.267 190 V C 0.029 176.104 176.094 -0.031 0.000 1.040 190 V CA -0.567 61.709 62.300 -0.040 0.000 0.866 190 V CB 0.898 32.672 31.823 -0.081 0.000 1.019 190 V HN 0.867 nan 8.190 nan 0.000 0.468 191 A N 5.659 128.467 122.820 -0.020 0.000 2.322 191 A HA 0.519 4.846 4.320 0.012 0.000 0.327 191 A C 0.985 178.560 177.584 -0.014 0.000 1.394 191 A CA -0.532 51.501 52.037 -0.006 0.000 0.921 191 A CB 0.200 19.204 19.000 0.006 0.000 1.153 191 A HN 0.837 nan 8.150 nan 0.000 0.523 192 R N 1.100 121.590 120.500 -0.018 0.000 2.254 192 R HA 0.097 4.445 4.340 0.012 0.000 0.195 192 R C -0.222 176.088 176.300 0.016 0.000 0.957 192 R CA 0.142 56.231 56.100 -0.017 0.000 1.024 192 R CB 0.099 30.374 30.300 -0.041 0.000 0.952 192 R HN 0.536 nan 8.270 nan 0.000 0.484 193 L N 1.410 122.651 121.223 0.029 0.000 2.280 193 L HA 0.286 4.633 4.340 0.012 0.000 0.287 193 L C -0.633 176.257 176.870 0.032 0.000 1.023 193 L CA -0.303 54.561 54.840 0.039 0.000 0.819 193 L CB 1.802 43.895 42.059 0.056 0.000 1.212 193 L HN -0.122 nan 8.230 nan 0.000 0.420 194 S N 3.869 119.585 115.700 0.028 0.000 2.533 194 S HA 0.097 4.575 4.470 0.012 0.000 0.282 194 S C 1.047 175.663 174.600 0.026 0.000 1.304 194 S CA -0.394 57.820 58.200 0.023 0.000 1.063 194 S CB 0.942 64.154 63.200 0.020 0.000 0.881 194 S HN 0.764 nan 8.310 nan 0.000 0.493 195 Q N 1.645 121.459 119.800 0.023 0.000 2.152 195 Q HA -0.211 4.137 4.340 0.012 0.000 0.206 195 Q C 2.164 178.178 176.000 0.022 0.000 0.985 195 Q CA 1.528 57.345 55.803 0.023 0.000 0.863 195 Q CB -0.120 28.629 28.738 0.018 0.000 0.904 195 Q HN 0.830 nan 8.270 nan 0.000 0.422 196 E N 0.339 120.551 120.200 0.020 0.000 2.150 196 E HA -0.142 4.215 4.350 0.012 0.000 0.193 196 E C 1.798 178.411 176.600 0.021 0.000 0.985 196 E CA 1.182 57.593 56.400 0.018 0.000 0.814 196 E CB -0.177 29.532 29.700 0.016 0.000 0.752 196 E HN 0.294 nan 8.360 nan 0.000 0.466 197 A N 1.729 124.563 122.820 0.024 0.000 1.897 197 A HA -0.040 4.287 4.320 0.012 0.000 0.215 197 A C 2.260 179.863 177.584 0.032 0.000 1.181 197 A CA 1.139 53.192 52.037 0.028 0.000 0.620 197 A CB -0.608 18.410 19.000 0.030 0.000 0.821 197 A HN 0.254 nan 8.150 nan 0.000 0.443 198 L N 0.079 121.322 121.223 0.034 0.000 2.012 198 L HA -0.095 4.253 4.340 0.012 0.000 0.210 198 L C 2.665 179.554 176.870 0.032 0.000 1.073 198 L CA 2.339 57.202 54.840 0.038 0.000 0.748 198 L CB -0.904 41.179 42.059 0.041 0.000 0.891 198 L HN 0.345 nan 8.230 nan 0.000 0.431 199 A N -0.392 122.445 122.820 0.027 0.000 1.917 199 A HA -0.266 4.061 4.320 0.012 0.000 0.219 199 A C 2.453 180.050 177.584 0.022 0.000 1.182 199 A CA 2.171 54.221 52.037 0.023 0.000 0.633 199 A CB -0.609 18.402 19.000 0.019 0.000 0.819 199 A HN 0.555 nan 8.150 nan 0.000 0.448 200 R N -1.137 119.377 120.500 0.023 0.000 2.090 200 R HA -0.065 4.282 4.340 0.012 0.000 0.228 200 R C 2.284 178.598 176.300 0.025 0.000 1.110 200 R CA 1.174 57.288 56.100 0.022 0.000 0.973 200 R CB -0.254 30.058 30.300 0.021 0.000 0.869 200 R HN 0.772 nan 8.270 nan 0.000 0.440 201 E N 1.128 121.345 120.200 0.029 0.000 2.077 201 E HA -0.156 4.201 4.350 0.012 0.000 0.193 201 E C 1.707 178.326 176.600 0.031 0.000 0.989 201 E CA 0.845 57.265 56.400 0.033 0.000 0.800 201 E CB 0.046 29.771 29.700 0.041 0.000 0.746 201 E HN 0.265 nan 8.360 nan 0.000 0.452 202 L N 0.507 121.747 121.223 0.029 0.000 2.549 202 L HA -0.075 4.273 4.340 0.012 0.000 0.229 202 L C 1.681 178.563 176.870 0.020 0.000 1.158 202 L CA 0.329 55.184 54.840 0.024 0.000 0.842 202 L CB 0.221 42.293 42.059 0.022 0.000 0.952 202 L HN 0.206 nan 8.230 nan 0.000 0.452 203 V N -5.883 114.043 119.914 0.021 0.000 3.252 203 V HA 0.159 4.286 4.120 0.012 0.000 0.320 203 V C 1.542 177.648 176.094 0.018 0.000 1.459 203 V CA 0.339 62.650 62.300 0.018 0.000 1.095 203 V CB 0.269 32.102 31.823 0.016 0.000 0.997 203 V HN 0.293 nan 8.190 nan 0.000 0.469 204 S N 0.251 115.964 115.700 0.021 0.000 2.720 204 S HA 0.576 5.054 4.470 0.012 0.000 0.222 204 S C 1.081 175.694 174.600 0.021 0.000 0.958 204 S CA 0.716 58.929 58.200 0.022 0.000 0.943 204 S CB -0.518 62.697 63.200 0.025 0.000 0.779 204 S HN 1.944 nan 8.310 nan 0.000 0.526 205 G N 0.457 109.269 108.800 0.020 0.000 2.337 205 G HA2 -0.043 3.924 3.960 0.012 0.000 0.197 205 G HA3 -0.043 3.924 3.960 0.012 0.000 0.197 205 G C -0.501 174.412 174.900 0.021 0.000 1.238 205 G CA -0.567 44.545 45.100 0.019 0.000 1.119 205 G HN 0.437 nan 8.290 nan 0.000 0.514 206 T N 1.210 115.776 114.554 0.021 0.000 2.866 206 T HA 0.329 4.686 4.350 0.012 0.000 0.293 206 T C 0.933 175.651 174.700 0.029 0.000 1.005 206 T CA 0.630 62.744 62.100 0.023 0.000 1.162 206 T CB -0.030 68.852 68.868 0.023 0.000 0.968 206 T HN 0.542 nan 8.240 nan 0.000 0.530 207 I N 3.418 124.004 120.570 0.028 0.000 2.363 207 I HA 0.311 4.488 4.170 0.012 0.000 0.292 207 I C 1.078 177.222 176.117 0.046 0.000 1.075 207 I CA -0.619 60.700 61.300 0.033 0.000 1.333 207 I CB 0.260 38.273 38.000 0.021 0.000 1.415 207 I HN 0.671 nan 8.210 nan 0.000 0.502 208 A N 8.850 131.707 122.820 0.062 0.000 2.366 208 A HA 0.332 4.659 4.320 0.012 0.000 0.250 208 A C -1.668 175.991 177.584 0.125 0.000 1.099 208 A CA -0.930 51.159 52.037 0.087 0.000 0.794 208 A CB -0.153 18.900 19.000 0.087 0.000 1.056 208 A HN 0.477 nan 8.150 nan 0.000 0.499 209 P HA -0.165 nan 4.420 nan 0.000 0.208 209 P C 1.730 179.300 177.300 0.450 0.000 1.195 209 P CA 0.953 64.251 63.100 0.330 0.000 0.927 209 P CB -0.078 31.835 31.700 0.356 0.000 0.778 210 L N -0.840 120.596 121.223 0.356 0.000 2.211 210 L HA -0.218 4.130 4.340 0.012 0.000 0.216 210 L C 1.827 178.881 176.870 0.307 0.000 1.092 210 L CA 2.201 57.240 54.840 0.331 0.000 0.767 210 L CB -1.663 40.491 42.059 0.160 0.000 0.894 210 L HN -0.001 nan 8.230 nan 0.000 0.437 211 T N -0.987 113.691 114.554 0.206 0.000 2.812 211 T HA -0.125 4.233 4.350 0.012 0.000 0.264 211 T C 1.917 176.668 174.700 0.085 0.000 1.042 211 T CA 1.531 63.708 62.100 0.128 0.000 1.140 211 T CB -0.157 68.761 68.868 0.085 0.000 0.870 211 T HN 0.223 nan 8.240 nan 0.000 0.445 212 M N 0.820 120.429 119.600 0.016 0.000 2.106 212 M HA -0.017 4.471 4.480 0.012 0.000 0.259 212 M C 1.962 178.120 176.300 -0.237 0.000 1.068 212 M CA 1.570 56.756 55.300 -0.190 0.000 1.100 212 M CB -1.535 30.805 32.600 -0.433 0.000 1.351 212 M HN 0.287 nan 8.290 nan 0.000 0.404 213 F N 0.459 120.444 119.950 0.058 0.000 2.187 213 F HA -0.062 4.470 4.527 0.009 0.000 0.295 213 F C 2.359 178.203 175.800 0.074 0.000 1.091 213 F CA 0.912 58.948 58.000 0.060 0.000 1.308 213 F CB -0.778 38.250 39.000 0.046 0.000 1.030 213 F HN 0.127 nan 8.300 nan 0.000 0.487 214 K N 0.528 121.075 120.400 0.246 0.000 2.113 214 K HA -0.191 4.136 4.320 0.012 0.000 0.208 214 K C 2.292 178.964 176.600 0.121 0.000 1.047 214 K CA 1.363 57.749 56.287 0.166 0.000 0.928 214 K CB -0.553 32.028 32.500 0.134 0.000 0.716 214 K HN 0.268 nan 8.250 nan 0.000 0.446 215 A N 1.052 123.923 122.820 0.085 0.000 1.969 215 A HA -0.082 4.246 4.320 0.012 0.000 0.218 215 A C 2.000 179.622 177.584 0.063 0.000 1.169 215 A CA 1.137 53.207 52.037 0.054 0.000 0.635 215 A CB -0.369 18.641 19.000 0.016 0.000 0.810 215 A HN 0.167 nan 8.150 nan 0.000 0.445 216 L N -2.022 119.244 121.223 0.072 0.000 2.375 216 L HA 0.090 4.437 4.340 0.012 0.000 0.215 216 L C 2.357 179.329 176.870 0.171 0.000 1.108 216 L CA 0.435 55.336 54.840 0.101 0.000 0.830 216 L CB -0.108 41.995 42.059 0.074 0.000 0.959 216 L HN 0.227 nan 8.230 nan 0.000 0.457 217 R N -1.030 119.583 120.500 0.187 0.000 2.513 217 R HA 0.264 4.612 4.340 0.012 0.000 0.245 217 R C 0.995 177.417 176.300 0.204 0.000 0.908 217 R CA 0.235 56.475 56.100 0.234 0.000 1.023 217 R CB 0.660 31.112 30.300 0.253 0.000 1.338 217 R HN 0.193 nan 8.270 nan 0.000 0.575 218 M N 1.048 120.741 119.600 0.156 0.000 2.560 218 M HA 0.270 4.757 4.480 0.012 0.000 0.297 218 M C -0.170 176.185 176.300 0.091 0.000 1.201 218 M CA 0.226 55.600 55.300 0.124 0.000 0.973 218 M CB 0.222 32.890 32.600 0.112 0.000 1.401 218 M HN -0.216 nan 8.290 nan 0.000 0.497 219 R N 0.269 120.824 120.500 0.091 0.000 2.912 219 R HA 0.551 4.899 4.340 0.012 0.000 0.262 219 R C -0.363 175.965 176.300 0.045 0.000 1.057 219 R CA -0.719 55.416 56.100 0.059 0.000 0.981 219 R CB 0.929 31.261 30.300 0.053 0.000 1.201 219 R HN 0.169 nan 8.270 nan 0.000 0.484 220 E N 1.834 122.041 120.200 0.011 0.000 2.360 220 E HA 0.050 4.408 4.350 0.012 0.000 0.269 220 E C -0.410 176.159 176.600 -0.051 0.000 1.022 220 E CA -0.142 56.240 56.400 -0.030 0.000 0.887 220 E CB 0.732 30.404 29.700 -0.047 0.000 0.990 220 E HN 0.129 nan 8.360 nan 0.000 0.426 221 E N 1.522 121.647 120.200 -0.124 0.000 2.313 221 E HA 0.004 4.361 4.350 0.012 0.000 0.276 221 E C 0.949 177.384 176.600 -0.275 0.000 1.031 221 E CA -0.016 56.276 56.400 -0.180 0.000 0.857 221 E CB 1.238 30.750 29.700 -0.313 0.000 1.040 221 E HN 0.647 nan 8.360 nan 0.000 0.408 222 T N -0.627 113.860 114.554 -0.111 0.000 2.995 222 T HA -0.184 4.174 4.350 0.012 0.000 0.269 222 T C 1.660 176.315 174.700 -0.074 0.000 1.091 222 T CA 1.097 63.156 62.100 -0.069 0.000 1.128 222 T CB -0.435 68.439 68.868 0.011 0.000 0.891 222 T HN 0.587 nan 8.240 nan 0.000 0.492 223 Y N 1.732 122.023 120.300 -0.015 0.000 2.519 223 Y HA 0.682 5.240 4.550 0.012 0.000 0.287 223 Y C 0.977 176.859 175.900 -0.030 0.000 1.128 223 Y CA -1.191 56.894 58.100 -0.025 0.000 1.282 223 Y CB -0.646 37.794 38.460 -0.033 0.000 1.027 223 Y HN 0.338 nan 8.280 nan 0.000 0.551 224 A N 1.546 123.940 122.820 -0.710 0.000 2.304 224 A HA 0.278 4.606 4.320 0.012 0.000 0.301 224 A C -0.215 177.226 177.584 -0.238 0.000 1.132 224 A CA -0.672 51.059 52.037 -0.510 0.000 0.819 224 A CB 0.301 18.889 19.000 -0.686 0.000 1.094 224 A HN 0.500 nan 8.150 nan 0.000 0.492 225 E N 1.443 121.551 120.200 -0.153 0.000 2.384 225 E HA 0.406 4.763 4.350 0.012 0.000 0.266 225 E C 0.427 176.951 176.600 -0.126 0.000 1.012 225 E CA -0.171 56.158 56.400 -0.118 0.000 0.901 225 E CB 0.651 30.291 29.700 -0.101 0.000 0.967 225 E HN 0.809 nan 8.360 nan 0.000 0.435 226 A N 5.642 128.396 122.820 -0.110 0.000 2.466 226 A HA 0.256 4.584 4.320 0.012 0.000 0.238 226 A C -2.078 175.442 177.584 -0.107 0.000 1.074 226 A CA -1.018 50.958 52.037 -0.103 0.000 0.774 226 A CB -0.126 18.820 19.000 -0.089 0.000 1.015 226 A HN 0.612 nan 8.150 nan 0.000 0.498 227 P HA 0.185 nan 4.420 nan 0.000 0.274 227 P C -0.632 176.562 177.300 -0.177 0.000 1.237 227 P CA -0.115 62.928 63.100 -0.096 0.000 0.793 227 P CB 0.743 32.417 31.700 -0.042 0.000 0.977 228 D N -0.013 120.215 120.400 -0.287 0.000 2.178 228 D HA -0.003 4.644 4.640 0.012 0.000 0.202 228 D C 0.008 175.774 176.300 -0.889 0.000 0.974 228 D CA 1.714 55.323 54.000 -0.651 0.000 0.841 228 D CB -0.251 40.018 40.800 -0.885 0.000 0.953 228 D HN 0.326 nan 8.370 nan 0.000 0.478 229 F N -0.867 119.073 119.950 -0.017 0.000 2.599 229 F HA 0.532 5.066 4.527 0.012 0.000 0.311 229 F C -0.613 175.172 175.800 -0.025 0.000 1.076 229 F CA -1.364 56.623 58.000 -0.022 0.000 0.937 229 F CB 1.714 40.698 39.000 -0.027 0.000 1.282 229 F HN -0.453 nan 8.300 nan 0.000 0.460 230 V N 2.714 122.731 119.914 0.171 0.000 2.524 230 V HA 0.652 4.779 4.120 0.012 0.000 0.297 230 V C -0.816 175.314 176.094 0.059 0.000 1.035 230 V CA -0.862 61.487 62.300 0.081 0.000 0.867 230 V CB 1.678 33.526 31.823 0.041 0.000 1.004 230 V HN 0.695 nan 8.190 nan 0.000 0.426 231 V N 3.325 123.257 119.914 0.029 0.000 2.815 231 V HA 0.685 4.812 4.120 0.012 0.000 0.314 231 V C -1.778 174.307 176.094 -0.015 0.000 1.064 231 V CA -1.846 60.454 62.300 0.000 0.000 0.952 231 V CB 2.130 33.941 31.823 -0.021 0.000 1.020 231 V HN 0.576 nan 8.190 nan 0.000 0.439 232 P HA 0.281 nan 4.420 nan 0.000 0.235 232 P C 0.290 177.559 177.300 -0.052 0.000 1.177 232 P CA 1.032 64.115 63.100 -0.027 0.000 0.785 232 P CB 0.726 32.417 31.700 -0.015 0.000 0.885 233 A N -1.005 121.782 122.820 -0.055 0.000 2.606 233 A HA 0.450 4.778 4.320 0.012 0.000 0.293 233 A C 0.758 178.306 177.584 -0.060 0.000 1.082 233 A CA -0.576 51.416 52.037 -0.075 0.000 0.685 233 A CB 0.139 19.108 19.000 -0.052 0.000 1.284 233 A HN -0.095 nan 8.150 nan 0.000 0.408 234 L N 1.064 122.248 121.223 -0.066 0.000 2.083 234 L HA -0.102 4.246 4.340 0.012 0.000 0.209 234 L C 2.593 179.462 176.870 -0.002 0.000 1.083 234 L CA 1.810 56.645 54.840 -0.008 0.000 0.752 234 L CB -0.396 41.661 42.059 -0.003 0.000 0.899 234 L HN 0.977 nan 8.230 nan 0.000 0.433 235 G N -0.681 108.106 108.800 -0.020 0.000 2.501 235 G HA2 -0.215 3.752 3.960 0.012 0.000 0.220 235 G HA3 -0.215 3.752 3.960 0.012 0.000 0.220 235 G C 1.057 175.941 174.900 -0.025 0.000 1.114 235 G CA 0.658 45.745 45.100 -0.021 0.000 0.757 235 G HN 0.355 nan 8.290 nan 0.000 0.559 236 D N 0.028 120.410 120.400 -0.030 0.000 2.355 236 D HA 0.068 4.715 4.640 0.012 0.000 0.218 236 D C 2.454 178.720 176.300 -0.057 0.000 1.004 236 D CA -0.048 53.928 54.000 -0.042 0.000 0.880 236 D CB 0.301 41.076 40.800 -0.041 0.000 0.911 236 D HN 0.310 nan 8.370 nan 0.000 0.528 237 L N 0.881 122.079 121.223 -0.042 0.000 2.027 237 L HA -0.094 4.254 4.340 0.012 0.000 0.206 237 L C -0.416 176.413 176.870 -0.068 0.000 1.074 237 L CA 1.294 56.099 54.840 -0.059 0.000 0.745 237 L CB -1.460 40.595 42.059 -0.006 0.000 0.898 237 L HN -0.011 nan 8.230 nan 0.000 0.433 238 P HA -0.214 nan 4.420 nan 0.000 0.215 238 P C 1.493 178.754 177.300 -0.066 0.000 1.157 238 P CA 1.449 64.522 63.100 -0.044 0.000 0.874 238 P CB -0.048 31.632 31.700 -0.033 0.000 0.790 239 R N -0.612 119.848 120.500 -0.067 0.000 2.092 239 R HA -0.106 4.242 4.340 0.012 0.000 0.231 239 R C 2.148 178.382 176.300 -0.111 0.000 1.119 239 R CA 0.909 56.965 56.100 -0.074 0.000 0.970 239 R CB -1.011 29.253 30.300 -0.060 0.000 0.864 239 R HN 0.057 nan 8.270 nan 0.000 0.440 240 L N 0.450 121.584 121.223 -0.148 0.000 2.042 240 L HA -0.142 4.205 4.340 0.012 0.000 0.210 240 L C 1.943 178.639 176.870 -0.291 0.000 1.076 240 L CA 1.639 56.327 54.840 -0.252 0.000 0.749 240 L CB -0.353 41.520 42.059 -0.310 0.000 0.893 240 L HN 0.010 nan 8.230 nan 0.000 0.432 241 V N -0.003 119.784 119.914 -0.213 0.000 2.427 241 V HA -0.206 3.922 4.120 0.012 0.000 0.248 241 V C 2.776 178.801 176.094 -0.115 0.000 1.051 241 V CA 1.409 63.608 62.300 -0.167 0.000 1.048 241 V CB -0.866 30.893 31.823 -0.108 0.000 0.666 241 V HN 0.416 nan 8.190 nan 0.000 0.456 242 R N 1.212 121.655 120.500 -0.095 0.000 2.113 242 R HA -0.113 4.234 4.340 0.012 0.000 0.231 242 R C 2.001 178.262 176.300 -0.065 0.000 1.129 242 R CA 1.683 57.743 56.100 -0.066 0.000 0.915 242 R CB -1.575 28.691 30.300 -0.057 0.000 0.837 242 R HN 0.523 nan 8.270 nan 0.000 0.430 243 G N 0.580 109.334 108.800 -0.077 0.000 3.574 243 G HA2 0.194 4.161 3.960 0.012 0.000 0.262 243 G HA3 0.194 4.161 3.960 0.012 0.000 0.262 243 G C 0.841 175.694 174.900 -0.079 0.000 1.231 243 G CA -0.226 44.837 45.100 -0.063 0.000 1.608 243 G HN 0.209 nan 8.290 nan 0.000 0.628 244 M N 0.503 120.052 119.600 -0.085 0.000 2.643 244 M HA 0.589 5.077 4.480 0.012 0.000 0.209 244 M C 1.715 178.020 176.300 0.008 0.000 1.328 244 M CA 0.214 55.467 55.300 -0.080 0.000 1.305 244 M CB 0.176 32.691 32.600 -0.142 0.000 1.048 244 M HN 0.200 nan 8.290 nan 0.000 0.504 245 A N 0.000 122.826 122.820 0.010 0.000 2.254 245 A HA 0.000 4.327 4.320 0.012 0.000 0.244 245 A CA 0.000 52.054 52.037 0.028 0.000 0.836 245 A CB 0.000 19.013 19.000 0.022 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486