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 1r0k_1_B DATA FIRST_RESID 3 DATA SEQUENCE QPRTVTVLGA TGSIGHSTLD LIERNLDRYQ VIALTANRNV KDLADAAKRT DATA SEQUENCE NAKRAVIADP SLYNDLKEAL AGSSVEAAAG ADALVEAAMM GADWTMAAII DATA SEQUENCE GCAGLKATLA AIRKGKTVAL ANKESLVSAG GLMIDAVREH GTTLLPVDSE DATA SEQUENCE HNAIFQCFPH HNRDYVRRII ITASGGPFRT TSLAEMATVT PERAVQHPXX DATA SEQUENCE SMGAKISIDS ATMMNKGLEL IEAFHLFQIP LEKFEILVHP QSVIHSMVEY DATA SEQUENCE LDGSILAQIG SPDMRTPIGH TLAWPKRMET PAESLDFTKL RQMDFEAPDY DATA SEQUENCE ERFPALTLAM ESIKSGGARP AVMNAANEIA VAAFLDKKIG FLDIAKIVEK DATA SEQUENCE TLDHYTPATP SSLEDVFAID NEARIQAAAL MESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.979 176.000 -0.035 0.000 1.003 3 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 3 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 4 P HA 0.168 nan 4.420 nan 0.000 0.268 4 P C -1.287 176.013 177.300 -0.001 0.000 1.205 4 P CA -0.244 62.830 63.100 -0.043 0.000 0.771 4 P CB 0.447 32.138 31.700 -0.016 0.000 0.858 5 R N 1.707 122.206 120.500 -0.000 0.000 2.308 5 R HA 0.291 4.631 4.340 -0.000 0.000 0.305 5 R C -0.183 176.231 176.300 0.191 0.000 1.053 5 R CA -0.392 55.771 56.100 0.105 0.000 0.957 5 R CB 0.447 30.834 30.300 0.145 0.000 1.022 5 R HN 0.623 nan 8.270 nan 0.000 0.461 6 T N 1.190 115.844 114.554 0.166 0.000 2.869 6 T HA 0.398 4.748 4.350 -0.000 0.000 0.295 6 T C 0.262 175.093 174.700 0.219 0.000 0.987 6 T CA -0.769 61.430 62.100 0.165 0.000 1.109 6 T CB 1.204 70.142 68.868 0.115 0.000 0.932 6 T HN 0.377 nan 8.240 nan 0.000 0.518 7 V N -0.162 119.877 119.914 0.209 0.000 2.876 7 V HA 0.879 4.999 4.120 -0.000 0.000 0.312 7 V C -0.470 175.732 176.094 0.180 0.000 1.085 7 V CA -0.720 61.738 62.300 0.263 0.000 0.945 7 V CB 1.999 33.979 31.823 0.262 0.000 1.017 7 V HN 1.003 nan 8.190 nan 0.000 0.428 8 T N 3.022 117.669 114.554 0.155 0.000 2.886 8 T HA 0.666 5.016 4.350 -0.000 0.000 0.292 8 T C -0.834 173.886 174.700 0.035 0.000 1.012 8 T CA -0.389 61.752 62.100 0.068 0.000 0.982 8 T CB 1.735 70.613 68.868 0.017 0.000 1.018 8 T HN 0.801 nan 8.240 nan 0.000 0.451 9 V N 5.054 124.989 119.914 0.036 0.000 2.350 9 V HA 0.412 4.532 4.120 -0.000 0.000 0.285 9 V C -0.274 175.810 176.094 -0.016 0.000 1.014 9 V CA -0.796 61.511 62.300 0.013 0.000 0.831 9 V CB 1.072 32.933 31.823 0.063 0.000 1.000 9 V HN 0.720 nan 8.190 nan 0.000 0.433 10 L N 4.757 125.947 121.223 -0.054 0.000 2.261 10 L HA 0.658 4.998 4.340 -0.000 0.000 0.289 10 L C 1.057 177.898 176.870 -0.047 0.000 1.059 10 L CA -0.052 54.758 54.840 -0.050 0.000 0.816 10 L CB 0.785 42.802 42.059 -0.070 0.000 1.191 10 L HN 0.937 nan 8.230 nan 0.000 0.431 11 G N 2.634 111.413 108.800 -0.035 0.000 2.520 11 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.264 11 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.264 11 G C 0.520 175.392 174.900 -0.046 0.000 1.140 11 G CA -0.065 45.009 45.100 -0.043 0.000 1.012 11 G HN 0.851 nan 8.290 nan 0.000 0.511 12 A N -0.181 122.623 122.820 -0.027 0.000 2.251 12 A HA 0.461 4.781 4.320 -0.000 0.000 0.209 12 A C 2.212 179.767 177.584 -0.047 0.000 1.187 12 A CA 2.070 54.102 52.037 -0.008 0.000 0.823 12 A CB -0.124 18.895 19.000 0.033 0.000 0.846 12 A HN 1.601 nan 8.150 nan 0.000 0.486 13 T N -3.936 110.545 114.554 -0.123 0.000 3.040 13 T HA 0.382 4.732 4.350 -0.000 0.000 0.250 13 T C 1.065 175.435 174.700 -0.549 0.000 1.058 13 T CA 0.446 62.388 62.100 -0.264 0.000 0.988 13 T CB 0.130 68.949 68.868 -0.082 0.000 0.993 13 T HN 0.292 nan 8.240 nan 0.000 0.519 14 G N 1.532 110.124 108.800 -0.347 0.000 2.553 14 G HA2 0.380 4.340 3.960 -0.000 0.000 0.278 14 G HA3 0.380 4.340 3.960 -0.000 0.000 0.278 14 G C 1.207 175.906 174.900 -0.335 0.000 1.349 14 G CA 0.070 45.002 45.100 -0.281 0.000 1.037 14 G HN 0.315 nan 8.290 nan 0.000 0.508 15 S N -0.799 114.811 115.700 -0.149 0.000 2.368 15 S HA -0.122 4.347 4.470 -0.000 0.000 0.225 15 S C 2.230 176.824 174.600 -0.010 0.000 1.030 15 S CA 1.020 59.193 58.200 -0.044 0.000 0.999 15 S CB -0.253 62.943 63.200 -0.007 0.000 0.844 15 S HN 0.337 nan 8.310 nan 0.000 0.459 16 I N 2.920 123.473 120.570 -0.028 0.000 2.226 16 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 16 I C 2.877 179.006 176.117 0.019 0.000 1.100 16 I CA 1.531 62.833 61.300 0.002 0.000 1.374 16 I CB -2.202 35.792 38.000 -0.011 0.000 1.057 16 I HN 0.491 nan 8.210 nan 0.000 0.413 17 G N -0.225 108.560 108.800 -0.024 0.000 2.418 17 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 17 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 17 G C 1.599 176.553 174.900 0.089 0.000 1.158 17 G CA 0.776 45.878 45.100 0.003 0.000 0.771 17 G HN 0.464 nan 8.290 nan 0.000 0.545 18 H N 0.029 119.111 119.070 0.020 0.000 2.353 18 H HA -0.035 4.521 4.556 -0.000 0.000 0.300 18 H C 3.032 178.372 175.328 0.020 0.000 1.090 18 H CA 0.971 57.030 56.048 0.018 0.000 1.327 18 H CB 0.241 30.011 29.762 0.014 0.000 1.383 18 H HN 0.357 nan 8.280 nan 0.000 0.508 19 S N -0.249 115.544 115.700 0.155 0.000 2.383 19 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 19 S C 2.163 176.808 174.600 0.075 0.000 1.026 19 S CA 1.502 59.758 58.200 0.092 0.000 0.981 19 S CB -0.174 63.068 63.200 0.071 0.000 0.818 19 S HN 0.447 nan 8.310 nan 0.000 0.472 20 T N 2.716 117.323 114.554 0.089 0.000 2.737 20 T HA 0.070 4.420 4.350 -0.000 0.000 0.265 20 T C 1.754 176.485 174.700 0.051 0.000 1.038 20 T CA 0.859 63.012 62.100 0.089 0.000 1.144 20 T CB -0.371 68.588 68.868 0.151 0.000 0.866 20 T HN 0.233 nan 8.240 nan 0.000 0.434 21 L N 0.771 122.038 121.223 0.074 0.000 2.083 21 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 21 L C 2.488 179.378 176.870 0.033 0.000 1.083 21 L CA 1.397 56.271 54.840 0.056 0.000 0.752 21 L CB -0.499 41.611 42.059 0.084 0.000 0.899 21 L HN 0.310 nan 8.230 nan 0.000 0.433 22 D N 0.166 120.588 120.400 0.036 0.000 2.106 22 D HA -0.235 4.404 4.640 -0.000 0.000 0.191 22 D C 2.260 178.569 176.300 0.015 0.000 0.997 22 D CA 1.435 55.448 54.000 0.021 0.000 0.834 22 D CB 0.026 40.841 40.800 0.024 0.000 0.956 22 D HN 0.205 nan 8.370 nan 0.000 0.448 23 L N 0.049 121.273 121.223 0.002 0.000 2.093 23 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 23 L C 2.559 179.418 176.870 -0.017 0.000 1.085 23 L CA 0.563 55.395 54.840 -0.013 0.000 0.755 23 L CB -0.416 41.614 42.059 -0.049 0.000 0.904 23 L HN 0.230 nan 8.230 nan 0.000 0.435 24 I N -0.032 120.503 120.570 -0.059 0.000 2.179 24 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 24 I C 2.302 178.464 176.117 0.076 0.000 1.088 24 I CA 1.382 62.660 61.300 -0.037 0.000 1.357 24 I CB -0.252 37.703 38.000 -0.074 0.000 1.051 24 I HN 0.274 nan 8.210 nan 0.000 0.409 25 E N 0.542 120.769 120.200 0.046 0.000 2.338 25 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 25 E C 1.903 178.530 176.600 0.045 0.000 1.007 25 E CA 0.510 56.938 56.400 0.047 0.000 0.849 25 E CB 0.020 29.738 29.700 0.031 0.000 0.774 25 E HN 0.448 nan 8.360 nan 0.000 0.506 26 R N 0.457 120.986 120.500 0.047 0.000 2.310 26 R HA 0.113 4.453 4.340 -0.000 0.000 0.202 26 R C 0.396 176.726 176.300 0.050 0.000 0.933 26 R CA 0.262 56.386 56.100 0.040 0.000 1.054 26 R CB 0.305 30.626 30.300 0.034 0.000 0.985 26 R HN 0.025 nan 8.270 nan 0.000 0.489 27 N N 0.330 119.082 118.700 0.087 0.000 2.598 27 N HA 0.086 4.825 4.740 -0.000 0.000 0.295 27 N C 0.369 175.926 175.510 0.079 0.000 1.729 27 N CA 0.003 53.100 53.050 0.078 0.000 0.877 27 N CB 0.971 39.548 38.487 0.150 0.000 1.405 27 N HN 0.068 nan 8.380 nan 0.000 0.491 28 L N 0.507 121.767 121.223 0.061 0.000 2.450 28 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 28 L C 1.933 178.805 176.870 0.002 0.000 1.149 28 L CA 1.130 56.003 54.840 0.055 0.000 0.816 28 L CB -0.116 41.969 42.059 0.044 0.000 0.932 28 L HN 0.214 nan 8.230 nan 0.000 0.449 29 D N -0.507 119.871 120.400 -0.037 0.000 2.347 29 D HA -0.136 4.504 4.640 -0.000 0.000 0.213 29 D C 1.903 178.121 176.300 -0.136 0.000 0.985 29 D CA 0.513 54.474 54.000 -0.065 0.000 0.879 29 D CB 0.115 40.881 40.800 -0.057 0.000 0.919 29 D HN 0.310 nan 8.370 nan 0.000 0.526 30 R N -1.331 119.022 120.500 -0.246 0.000 2.250 30 R HA 0.188 4.528 4.340 -0.000 0.000 0.194 30 R C -0.054 175.839 176.300 -0.679 0.000 0.927 30 R CA 0.168 55.956 56.100 -0.519 0.000 1.052 30 R CB 0.587 30.419 30.300 -0.781 0.000 1.055 30 R HN 0.144 nan 8.270 nan 0.000 0.537 31 Y N 0.337 120.617 120.300 -0.033 0.000 2.425 31 Y HA 0.321 4.871 4.550 -0.000 0.000 0.344 31 Y C -0.392 175.508 175.900 0.001 0.000 0.969 31 Y CA -1.104 56.981 58.100 -0.024 0.000 1.052 31 Y CB 1.950 40.380 38.460 -0.049 0.000 1.215 31 Y HN -0.182 nan 8.280 nan 0.000 0.451 32 Q N 2.694 122.603 119.800 0.181 0.000 2.357 32 Q HA 0.530 4.870 4.340 -0.000 0.000 0.266 32 Q C -1.760 174.314 176.000 0.123 0.000 1.021 32 Q CA -0.756 55.116 55.803 0.116 0.000 0.784 32 Q CB 1.406 30.192 28.738 0.080 0.000 1.243 32 Q HN 0.632 nan 8.270 nan 0.000 0.465 33 V N 6.537 126.513 119.914 0.103 0.000 2.470 33 V HA 0.001 4.121 4.120 -0.000 0.000 0.276 33 V C 1.073 177.212 176.094 0.075 0.000 1.040 33 V CA -0.013 62.342 62.300 0.092 0.000 1.008 33 V CB 0.426 32.295 31.823 0.077 0.000 0.990 33 V HN 0.870 nan 8.190 nan 0.000 0.477 34 I N 3.604 124.219 120.570 0.076 0.000 2.641 34 I HA 0.284 4.454 4.170 -0.000 0.000 0.232 34 I C 1.113 177.258 176.117 0.048 0.000 1.060 34 I CA 1.053 62.388 61.300 0.058 0.000 1.417 34 I CB -0.576 37.458 38.000 0.057 0.000 1.227 34 I HN 0.646 nan 8.210 nan 0.000 0.434 35 A N 1.325 124.172 122.820 0.044 0.000 2.374 35 A HA 0.776 5.095 4.320 -0.000 0.000 0.317 35 A C -0.893 176.712 177.584 0.035 0.000 1.094 35 A CA -0.394 51.664 52.037 0.035 0.000 0.765 35 A CB 1.705 20.718 19.000 0.022 0.000 1.268 35 A HN 0.270 nan 8.150 nan 0.000 0.438 36 L N 1.342 122.585 121.223 0.033 0.000 2.401 36 L HA 0.736 5.076 4.340 -0.000 0.000 0.266 36 L C 0.067 176.951 176.870 0.023 0.000 0.991 36 L CA -0.580 54.279 54.840 0.031 0.000 0.818 36 L CB 2.637 44.720 42.059 0.040 0.000 1.321 36 L HN 0.952 nan 8.230 nan 0.000 0.413 37 T N -0.322 114.239 114.554 0.013 0.000 2.906 37 T HA 0.932 5.282 4.350 -0.000 0.000 0.295 37 T C -0.700 174.001 174.700 0.002 0.000 1.075 37 T CA -0.533 61.572 62.100 0.008 0.000 1.005 37 T CB 2.572 71.438 68.868 -0.002 0.000 1.136 37 T HN 0.806 nan 8.240 nan 0.000 0.498 38 A N 1.081 123.903 122.820 0.003 0.000 2.552 38 A HA 0.779 5.099 4.320 -0.000 0.000 0.288 38 A C 0.414 177.996 177.584 -0.005 0.000 1.193 38 A CA -0.672 51.362 52.037 -0.005 0.000 0.713 38 A CB 1.358 20.360 19.000 0.003 0.000 1.305 38 A HN 0.864 nan 8.150 nan 0.000 0.424 39 N N -1.034 117.660 118.700 -0.010 0.000 2.413 39 N HA 0.111 4.851 4.740 -0.000 0.000 0.193 39 N C 1.235 176.745 175.510 -0.000 0.000 1.043 39 N CA 1.354 54.399 53.050 -0.008 0.000 0.910 39 N CB 0.195 38.672 38.487 -0.016 0.000 1.111 39 N HN 0.573 nan 8.380 nan 0.000 0.452 40 R N -1.096 119.403 120.500 -0.001 0.000 2.556 40 R HA 0.246 4.586 4.340 -0.000 0.000 0.276 40 R C -0.364 175.941 176.300 0.008 0.000 0.931 40 R CA -0.221 55.882 56.100 0.005 0.000 1.061 40 R CB 0.304 30.605 30.300 0.002 0.000 1.432 40 R HN 0.075 nan 8.270 nan 0.000 0.547 41 N N 2.043 120.748 118.700 0.008 0.000 2.968 41 N HA 0.024 4.764 4.740 -0.000 0.000 0.271 41 N C 0.928 176.450 175.510 0.021 0.000 1.174 41 N CA 0.148 53.207 53.050 0.016 0.000 1.096 41 N CB 0.793 39.292 38.487 0.021 0.000 1.403 41 N HN -0.088 nan 8.380 nan 0.000 0.522 42 V N 2.537 122.461 119.914 0.016 0.000 2.287 42 V HA -0.267 3.852 4.120 -0.000 0.000 0.248 42 V C 2.432 178.536 176.094 0.016 0.000 1.053 42 V CA 1.607 63.915 62.300 0.014 0.000 1.027 42 V CB -0.433 31.393 31.823 0.005 0.000 0.646 42 V HN 0.486 nan 8.190 nan 0.000 0.447 43 K N 1.139 121.549 120.400 0.016 0.000 2.001 43 K HA -0.257 4.062 4.320 -0.000 0.000 0.214 43 K C 1.926 178.543 176.600 0.029 0.000 1.050 43 K CA 2.376 58.674 56.287 0.018 0.000 0.934 43 K CB -0.938 31.572 32.500 0.018 0.000 0.718 43 K HN 0.471 nan 8.250 nan 0.000 0.443 44 D N -0.327 120.101 120.400 0.047 0.000 2.097 44 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 44 D C 1.952 178.293 176.300 0.068 0.000 0.989 44 D CA 1.214 55.260 54.000 0.076 0.000 0.827 44 D CB -0.310 40.569 40.800 0.133 0.000 0.966 44 D HN 0.213 nan 8.370 nan 0.000 0.456 45 L N 0.785 122.039 121.223 0.052 0.000 1.989 45 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 45 L C 2.319 179.210 176.870 0.035 0.000 1.071 45 L CA 2.557 57.422 54.840 0.043 0.000 0.749 45 L CB -1.233 40.845 42.059 0.031 0.000 0.890 45 L HN 0.073 nan 8.230 nan 0.000 0.431 46 A N -0.821 122.014 122.820 0.025 0.000 1.883 46 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 46 A C 2.057 179.652 177.584 0.018 0.000 1.186 46 A CA 2.015 54.061 52.037 0.016 0.000 0.624 46 A CB -0.989 18.014 19.000 0.005 0.000 0.822 46 A HN 0.598 nan 8.150 nan 0.000 0.444 47 D N -0.008 120.404 120.400 0.020 0.000 2.104 47 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 47 D C 2.297 178.610 176.300 0.023 0.000 0.994 47 D CA 1.641 55.651 54.000 0.017 0.000 0.830 47 D CB -0.473 40.335 40.800 0.015 0.000 0.959 47 D HN 0.426 nan 8.370 nan 0.000 0.452 48 A N 1.253 124.093 122.820 0.034 0.000 1.902 48 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 48 A C 2.356 179.963 177.584 0.038 0.000 1.181 48 A CA 2.424 54.486 52.037 0.041 0.000 0.623 48 A CB -0.738 18.300 19.000 0.063 0.000 0.818 48 A HN 0.250 nan 8.150 nan 0.000 0.443 49 A N -0.206 122.636 122.820 0.035 0.000 1.877 49 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 49 A C 2.133 179.733 177.584 0.028 0.000 1.186 49 A CA 1.878 53.934 52.037 0.033 0.000 0.620 49 A CB -0.451 18.566 19.000 0.029 0.000 0.822 49 A HN 0.550 nan 8.150 nan 0.000 0.443 50 K N -0.710 119.703 120.400 0.022 0.000 2.097 50 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 50 K C 2.337 178.948 176.600 0.018 0.000 1.050 50 K CA 1.225 57.522 56.287 0.017 0.000 0.938 50 K CB -0.186 32.321 32.500 0.011 0.000 0.718 50 K HN 0.395 nan 8.250 nan 0.000 0.442 51 R N 0.331 120.843 120.500 0.020 0.000 2.070 51 R HA -0.098 4.242 4.340 -0.000 0.000 0.233 51 R C 2.347 178.662 176.300 0.025 0.000 1.137 51 R CA 1.954 58.066 56.100 0.019 0.000 0.945 51 R CB -0.669 29.642 30.300 0.018 0.000 0.845 51 R HN 0.333 nan 8.270 nan 0.000 0.430 52 T N -1.989 112.584 114.554 0.032 0.000 3.148 52 T HA -0.015 4.334 4.350 -0.000 0.000 0.253 52 T C 0.570 175.293 174.700 0.039 0.000 1.134 52 T CA 0.265 62.389 62.100 0.040 0.000 1.051 52 T CB -0.519 68.379 68.868 0.049 0.000 0.959 52 T HN 0.468 nan 8.240 nan 0.000 0.525 53 N N 0.622 119.341 118.700 0.031 0.000 2.727 53 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 53 N C 0.108 175.638 175.510 0.034 0.000 1.048 53 N CA -0.157 52.910 53.050 0.029 0.000 0.714 53 N CB -1.293 37.209 38.487 0.027 0.000 0.959 53 N HN 0.795 nan 8.380 nan 0.000 0.544 54 A N 0.691 123.533 122.820 0.036 0.000 2.466 54 A HA 0.034 4.353 4.320 -0.000 0.000 0.238 54 A C 1.208 178.813 177.584 0.035 0.000 1.074 54 A CA 0.477 52.538 52.037 0.040 0.000 0.774 54 A CB 0.488 19.513 19.000 0.041 0.000 1.015 54 A HN 0.562 nan 8.150 nan 0.000 0.498 55 K N 0.151 120.573 120.400 0.037 0.000 2.167 55 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 55 K C 0.800 177.420 176.600 0.032 0.000 1.052 55 K CA 1.034 57.341 56.287 0.033 0.000 0.956 55 K CB 0.072 32.592 32.500 0.033 0.000 0.735 55 K HN 0.701 nan 8.250 nan 0.000 0.451 56 R N -0.694 119.826 120.500 0.035 0.000 2.643 56 R HA 0.451 4.791 4.340 -0.000 0.000 0.269 56 R C -2.144 174.178 176.300 0.038 0.000 1.037 56 R CA -0.555 55.567 56.100 0.037 0.000 0.894 56 R CB 2.100 32.421 30.300 0.035 0.000 1.238 56 R HN 0.065 nan 8.270 nan 0.000 0.459 57 A N 3.052 125.898 122.820 0.043 0.000 2.356 57 A HA 0.642 4.962 4.320 -0.000 0.000 0.310 57 A C -1.331 176.285 177.584 0.054 0.000 1.075 57 A CA -0.593 51.469 52.037 0.042 0.000 0.746 57 A CB 1.830 20.852 19.000 0.036 0.000 1.221 57 A HN 0.336 nan 8.150 nan 0.000 0.443 58 V N 3.232 123.173 119.914 0.045 0.000 2.487 58 V HA 0.433 4.553 4.120 -0.000 0.000 0.298 58 V C -0.719 175.402 176.094 0.045 0.000 1.028 58 V CA -0.424 61.907 62.300 0.051 0.000 0.860 58 V CB 1.476 33.316 31.823 0.029 0.000 0.991 58 V HN 0.815 nan 8.190 nan 0.000 0.427 59 I N 4.133 124.742 120.570 0.066 0.000 2.321 59 I HA 0.616 4.786 4.170 -0.000 0.000 0.291 59 I C 1.252 177.392 176.117 0.039 0.000 0.998 59 I CA 0.158 61.489 61.300 0.051 0.000 1.227 59 I CB 1.580 39.620 38.000 0.067 0.000 1.368 59 I HN 0.718 nan 8.210 nan 0.000 0.466 60 A N 5.099 127.929 122.820 0.016 0.000 1.908 60 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 60 A C 1.189 178.773 177.584 0.001 0.000 1.181 60 A CA 1.324 53.361 52.037 0.001 0.000 0.627 60 A CB -0.546 18.448 19.000 -0.009 0.000 0.818 60 A HN 0.746 nan 8.150 nan 0.000 0.445 61 D N -0.361 120.045 120.400 0.010 0.000 2.346 61 D HA 0.189 4.829 4.640 -0.000 0.000 0.260 61 D C -1.752 174.564 176.300 0.027 0.000 1.252 61 D CA -1.638 52.368 54.000 0.010 0.000 0.895 61 D CB 1.063 41.870 40.800 0.012 0.000 1.097 61 D HN 0.048 nan 8.370 nan 0.000 0.489 62 P HA -0.101 nan 4.420 nan 0.000 0.218 62 P C 1.187 178.521 177.300 0.057 0.000 1.148 62 P CA 0.786 63.897 63.100 0.018 0.000 0.822 62 P CB 0.291 31.980 31.700 -0.019 0.000 0.784 63 S N -0.761 114.962 115.700 0.038 0.000 2.469 63 S HA -0.047 4.423 4.470 -0.000 0.000 0.238 63 S C 1.443 176.076 174.600 0.055 0.000 0.998 63 S CA 0.916 59.140 58.200 0.041 0.000 0.957 63 S CB -0.759 62.453 63.200 0.021 0.000 0.764 63 S HN 0.207 nan 8.310 nan 0.000 0.514 64 L N -0.239 121.024 121.223 0.066 0.000 2.667 64 L HA 0.244 4.583 4.340 -0.000 0.000 0.232 64 L C 1.728 178.650 176.870 0.086 0.000 1.138 64 L CA 0.021 54.895 54.840 0.058 0.000 0.921 64 L CB -0.356 41.727 42.059 0.039 0.000 1.180 64 L HN 0.199 nan 8.230 nan 0.000 0.487 65 Y N 1.884 122.180 120.300 -0.005 0.000 2.151 65 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 65 Y C 2.372 178.271 175.900 -0.002 0.000 1.166 65 Y CA 1.630 59.727 58.100 -0.004 0.000 1.163 65 Y CB -0.111 38.346 38.460 -0.005 0.000 0.974 65 Y HN 0.269 nan 8.280 nan 0.000 0.511 66 N N 0.465 119.105 118.700 -0.100 0.000 2.084 66 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 66 N C 1.392 176.804 175.510 -0.163 0.000 1.030 66 N CA 1.673 54.615 53.050 -0.180 0.000 0.849 66 N CB -0.547 37.909 38.487 -0.052 0.000 1.012 66 N HN 0.462 nan 8.380 nan 0.000 0.423 67 D N 0.979 121.326 120.400 -0.088 0.000 2.123 67 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 67 D C 2.081 178.329 176.300 -0.086 0.000 0.992 67 D CA 0.451 54.411 54.000 -0.066 0.000 0.833 67 D CB -0.358 40.424 40.800 -0.029 0.000 0.954 67 D HN 0.136 nan 8.370 nan 0.000 0.455 68 L N 1.379 122.538 121.223 -0.106 0.000 2.017 68 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 68 L C 2.126 178.906 176.870 -0.150 0.000 1.073 68 L CA 1.818 56.599 54.840 -0.099 0.000 0.745 68 L CB -0.554 41.469 42.059 -0.060 0.000 0.894 68 L HN -0.132 nan 8.230 nan 0.000 0.432 69 K N -0.506 119.720 120.400 -0.289 0.000 2.063 69 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 69 K C 1.922 178.433 176.600 -0.147 0.000 1.048 69 K CA 1.973 58.099 56.287 -0.267 0.000 0.928 69 K CB -0.137 32.111 32.500 -0.421 0.000 0.713 69 K HN 0.523 nan 8.250 nan 0.000 0.442 70 E N -0.121 120.001 120.200 -0.130 0.000 2.077 70 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 70 E C 1.977 178.543 176.600 -0.056 0.000 0.989 70 E CA 1.027 57.380 56.400 -0.079 0.000 0.800 70 E CB -0.128 29.532 29.700 -0.066 0.000 0.746 70 E HN 0.440 nan 8.360 nan 0.000 0.452 71 A N 0.992 123.779 122.820 -0.054 0.000 1.972 71 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 71 A C 2.033 179.600 177.584 -0.028 0.000 1.169 71 A CA 1.009 53.026 52.037 -0.034 0.000 0.635 71 A CB -0.358 18.625 19.000 -0.027 0.000 0.810 71 A HN 0.146 nan 8.150 nan 0.000 0.446 72 L N -0.626 120.574 121.223 -0.037 0.000 2.592 72 L HA 0.215 4.555 4.340 -0.000 0.000 0.227 72 L C 1.268 178.124 176.870 -0.024 0.000 1.127 72 L CA -0.150 54.675 54.840 -0.025 0.000 0.884 72 L CB -0.392 41.653 42.059 -0.025 0.000 1.065 72 L HN 0.348 nan 8.230 nan 0.000 0.457 73 A N 0.429 123.230 122.820 -0.032 0.000 2.546 73 A HA 0.359 4.679 4.320 -0.000 0.000 0.243 73 A C 1.430 179.005 177.584 -0.015 0.000 1.063 73 A CA 0.931 52.953 52.037 -0.026 0.000 0.757 73 A CB -0.215 18.768 19.000 -0.029 0.000 0.991 73 A HN 0.587 nan 8.150 nan 0.000 0.503 74 G N 1.263 110.057 108.800 -0.010 0.000 2.234 74 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.235 74 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.235 74 G C 0.719 175.618 174.900 -0.002 0.000 0.997 74 G CA 0.932 46.029 45.100 -0.006 0.000 0.623 74 G HN 2.136 nan 8.290 nan 0.000 0.514 75 S N -0.369 115.329 115.700 -0.002 0.000 2.690 75 S HA 0.735 5.205 4.470 -0.000 0.000 0.285 75 S C 1.193 175.795 174.600 0.005 0.000 1.135 75 S CA 0.785 58.986 58.200 0.002 0.000 1.020 75 S CB 1.633 64.835 63.200 0.003 0.000 1.159 75 S HN 1.365 nan 8.310 nan 0.000 0.534 76 S N -0.998 114.707 115.700 0.009 0.000 2.593 76 S HA 0.313 4.783 4.470 -0.000 0.000 0.236 76 S C -0.129 174.480 174.600 0.016 0.000 0.991 76 S CA -0.542 57.665 58.200 0.012 0.000 0.963 76 S CB -0.362 62.846 63.200 0.013 0.000 0.865 76 S HN 0.518 nan 8.310 nan 0.000 0.488 77 V N 2.892 122.815 119.914 0.015 0.000 2.455 77 V HA 0.244 4.364 4.120 -0.000 0.000 0.273 77 V C 0.378 176.485 176.094 0.022 0.000 1.045 77 V CA -0.475 61.837 62.300 0.020 0.000 0.976 77 V CB 0.609 32.443 31.823 0.018 0.000 0.993 77 V HN 0.459 nan 8.190 nan 0.000 0.475 78 E N 2.876 123.094 120.200 0.031 0.000 2.373 78 E HA 0.501 4.851 4.350 -0.000 0.000 0.267 78 E C 0.002 176.636 176.600 0.056 0.000 1.032 78 E CA -0.159 56.267 56.400 0.042 0.000 0.889 78 E CB 1.023 30.750 29.700 0.044 0.000 0.984 78 E HN 0.836 nan 8.360 nan 0.000 0.425 79 A N 1.877 124.747 122.820 0.083 0.000 2.330 79 A HA 0.768 5.088 4.320 -0.000 0.000 0.327 79 A C -0.802 176.954 177.584 0.287 0.000 1.155 79 A CA -0.248 51.864 52.037 0.126 0.000 0.803 79 A CB 1.373 20.386 19.000 0.023 0.000 1.208 79 A HN 0.608 nan 8.150 nan 0.000 0.477 80 A N 0.608 123.601 122.820 0.287 0.000 2.594 80 A HA 1.010 5.330 4.320 -0.000 0.000 0.291 80 A C -0.496 177.198 177.584 0.184 0.000 1.105 80 A CA -0.040 52.123 52.037 0.210 0.000 0.694 80 A CB 1.269 20.308 19.000 0.065 0.000 1.291 80 A HN 2.624 nan 8.150 nan 0.000 0.410 81 A N -0.784 122.028 122.820 -0.013 0.000 2.610 81 A HA 1.042 5.362 4.320 -0.000 0.000 0.291 81 A C 0.173 177.711 177.584 -0.076 0.000 1.086 81 A CA 0.239 52.281 52.037 0.008 0.000 0.677 81 A CB 0.800 19.866 19.000 0.111 0.000 1.278 81 A HN 2.970 nan 8.150 nan 0.000 0.414 82 G N -1.450 107.326 108.800 -0.039 0.000 2.662 82 G HA2 0.431 4.391 3.960 -0.000 0.000 0.686 82 G HA3 0.431 4.391 3.960 -0.000 0.000 0.686 82 G C 0.793 175.666 174.900 -0.045 0.000 1.271 82 G CA 0.451 45.519 45.100 -0.054 0.000 0.816 82 G HN 2.248 nan 8.290 nan 0.000 0.608 83 A N -0.098 122.692 122.820 -0.049 0.000 1.883 83 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 83 A C 2.076 179.635 177.584 -0.041 0.000 1.186 83 A CA 2.618 54.627 52.037 -0.047 0.000 0.624 83 A CB -0.483 18.480 19.000 -0.062 0.000 0.822 83 A HN 0.797 nan 8.150 nan 0.000 0.444 84 D N 0.122 120.495 120.400 -0.046 0.000 2.144 84 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 84 D C 2.191 178.470 176.300 -0.036 0.000 0.984 84 D CA 1.464 55.441 54.000 -0.039 0.000 0.834 84 D CB -0.485 40.289 40.800 -0.044 0.000 0.955 84 D HN 0.451 nan 8.370 nan 0.000 0.465 85 A N 0.870 123.664 122.820 -0.042 0.000 1.978 85 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 85 A C 2.405 179.977 177.584 -0.021 0.000 1.170 85 A CA 0.879 52.895 52.037 -0.034 0.000 0.636 85 A CB -0.723 18.253 19.000 -0.040 0.000 0.810 85 A HN 0.205 nan 8.150 nan 0.000 0.448 86 L N -0.742 120.468 121.223 -0.022 0.000 2.046 86 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 86 L C 2.532 179.389 176.870 -0.022 0.000 1.077 86 L CA 1.152 55.981 54.840 -0.019 0.000 0.747 86 L CB -0.637 41.410 42.059 -0.020 0.000 0.896 86 L HN 0.250 nan 8.230 nan 0.000 0.432 87 V N -0.094 119.807 119.914 -0.022 0.000 2.343 87 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 87 V C 2.366 178.445 176.094 -0.025 0.000 1.051 87 V CA 1.799 64.085 62.300 -0.023 0.000 1.036 87 V CB -0.501 31.312 31.823 -0.018 0.000 0.654 87 V HN 0.458 nan 8.190 nan 0.000 0.451 88 E N 0.353 120.540 120.200 -0.022 0.000 2.077 88 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 88 E C 2.344 178.934 176.600 -0.015 0.000 0.989 88 E CA 1.313 57.702 56.400 -0.019 0.000 0.800 88 E CB -0.370 29.319 29.700 -0.018 0.000 0.746 88 E HN 0.601 nan 8.360 nan 0.000 0.452 89 A N 1.539 124.351 122.820 -0.013 0.000 1.908 89 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 89 A C 2.385 179.960 177.584 -0.016 0.000 1.181 89 A CA 1.716 53.748 52.037 -0.008 0.000 0.627 89 A CB -0.641 18.357 19.000 -0.004 0.000 0.818 89 A HN 0.296 nan 8.150 nan 0.000 0.445 90 A N -1.168 121.636 122.820 -0.028 0.000 2.121 90 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 90 A C 1.924 179.481 177.584 -0.044 0.000 1.154 90 A CA 1.438 53.449 52.037 -0.043 0.000 0.679 90 A CB -0.472 18.496 19.000 -0.054 0.000 0.795 90 A HN 0.537 nan 8.150 nan 0.000 0.458 91 M N -1.339 118.241 119.600 -0.034 0.000 2.383 91 M HA 0.273 4.753 4.480 -0.000 0.000 0.247 91 M C 1.280 177.569 176.300 -0.018 0.000 1.117 91 M CA 0.036 55.316 55.300 -0.033 0.000 0.995 91 M CB 0.058 32.638 32.600 -0.033 0.000 1.480 91 M HN 0.315 nan 8.290 nan 0.000 0.485 92 M N -0.056 119.538 119.600 -0.009 0.000 2.632 92 M HA 0.036 4.515 4.480 -0.000 0.000 0.256 92 M C 1.215 177.521 176.300 0.009 0.000 1.080 92 M CA 1.090 56.392 55.300 0.003 0.000 1.084 92 M CB -0.114 32.492 32.600 0.010 0.000 1.439 92 M HN 0.598 nan 8.290 nan 0.000 0.509 93 G N 0.280 109.083 108.800 0.005 0.000 2.148 93 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.203 93 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.203 93 G C 0.150 175.070 174.900 0.033 0.000 0.993 93 G CA -0.144 44.965 45.100 0.015 0.000 0.661 93 G HN 0.695 nan 8.290 nan 0.000 0.518 94 A N 0.116 122.958 122.820 0.037 0.000 2.540 94 A HA 0.465 4.785 4.320 -0.000 0.000 0.239 94 A C 1.187 178.823 177.584 0.088 0.000 1.061 94 A CA 1.345 53.425 52.037 0.072 0.000 0.758 94 A CB 0.163 19.208 19.000 0.074 0.000 0.991 94 A HN 0.536 nan 8.150 nan 0.000 0.502 95 D N 0.932 121.415 120.400 0.137 0.000 2.224 95 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 95 D C 0.095 176.533 176.300 0.230 0.000 0.965 95 D CA 1.059 55.155 54.000 0.160 0.000 0.852 95 D CB 0.130 41.035 40.800 0.174 0.000 0.947 95 D HN 0.594 nan 8.370 nan 0.000 0.494 96 W N 0.296 121.617 121.300 0.036 0.000 2.683 96 W HA 0.464 5.124 4.660 -0.000 0.000 0.329 96 W C -1.371 175.139 176.519 -0.016 0.000 1.037 96 W CA -0.584 56.768 57.345 0.013 0.000 1.232 96 W CB 1.732 31.201 29.460 0.015 0.000 1.390 96 W HN -0.400 nan 8.180 nan 0.000 0.465 97 T N 6.732 120.946 114.554 -0.567 0.000 2.809 97 T HA 0.310 4.660 4.350 -0.000 0.000 0.284 97 T C -0.672 173.486 174.700 -0.903 0.000 0.992 97 T CA -0.642 61.139 62.100 -0.531 0.000 0.957 97 T CB 1.043 69.733 68.868 -0.297 0.000 0.942 97 T HN 0.393 nan 8.240 nan 0.000 0.439 98 M N 4.131 123.279 119.600 -0.754 0.000 2.077 98 M HA 0.637 5.117 4.480 -0.000 0.000 0.348 98 M C -0.244 175.872 176.300 -0.307 0.000 1.252 98 M CA -1.060 53.875 55.300 -0.608 0.000 1.096 98 M CB -0.100 32.320 32.600 -0.300 0.000 1.568 98 M HN 0.587 nan 8.290 nan 0.000 0.456 99 A N 4.912 127.566 122.820 -0.277 0.000 2.650 99 A HA 0.705 5.025 4.320 -0.000 0.000 0.320 99 A C 0.536 178.045 177.584 -0.126 0.000 1.466 99 A CA -0.021 51.910 52.037 -0.177 0.000 1.099 99 A CB -0.658 18.237 19.000 -0.175 0.000 1.136 99 A HN 1.115 nan 8.150 nan 0.000 0.532 100 A N 3.024 125.786 122.820 -0.096 0.000 2.564 100 A HA 0.443 4.763 4.320 -0.000 0.000 0.279 100 A C 0.326 177.877 177.584 -0.055 0.000 1.232 100 A CA -0.165 51.831 52.037 -0.069 0.000 0.950 100 A CB -0.142 18.824 19.000 -0.058 0.000 1.138 100 A HN 0.670 nan 8.150 nan 0.000 0.526 101 I N 2.555 123.093 120.570 -0.052 0.000 2.452 101 I HA 0.174 4.344 4.170 -0.000 0.000 0.287 101 I C 0.464 176.563 176.117 -0.030 0.000 1.079 101 I CA -0.117 61.160 61.300 -0.038 0.000 1.387 101 I CB 0.726 38.707 38.000 -0.032 0.000 1.404 101 I HN 0.437 nan 8.210 nan 0.000 0.522 102 I N 3.823 124.378 120.570 -0.025 0.000 2.834 102 I HA 0.842 5.012 4.170 -0.000 0.000 0.305 102 I C 0.709 176.824 176.117 -0.004 0.000 1.008 102 I CA -0.273 61.017 61.300 -0.017 0.000 1.273 102 I CB 1.008 38.997 38.000 -0.018 0.000 1.432 102 I HN 0.745 nan 8.210 nan 0.000 0.557 103 G N 2.809 111.612 108.800 0.005 0.000 2.828 103 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.463 103 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.463 103 G C 0.228 175.157 174.900 0.047 0.000 1.394 103 G CA -0.333 44.780 45.100 0.022 0.000 0.862 103 G HN 0.986 nan 8.290 nan 0.000 0.540 104 C N 0.923 120.275 119.300 0.085 0.000 2.422 104 C HA 0.215 4.675 4.460 -0.000 0.000 0.286 104 C C 3.273 178.383 174.990 0.200 0.000 1.412 104 C CA 1.798 60.931 59.018 0.191 0.000 1.786 104 C CB -1.608 26.308 27.740 0.293 0.000 1.835 104 C HN 1.376 nan 8.230 nan 0.000 0.533 105 A N 0.319 123.184 122.820 0.074 0.000 2.172 105 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 105 A C 2.162 179.767 177.584 0.035 0.000 1.154 105 A CA 1.647 53.698 52.037 0.022 0.000 0.701 105 A CB -0.520 18.472 19.000 -0.015 0.000 0.789 105 A HN 0.583 nan 8.150 nan 0.000 0.465 106 G N -1.168 107.659 108.800 0.045 0.000 3.020 106 G HA2 0.227 4.187 3.960 -0.000 0.000 0.217 106 G HA3 0.227 4.187 3.960 -0.000 0.000 0.217 106 G C 1.277 176.192 174.900 0.025 0.000 1.144 106 G CA 0.183 45.293 45.100 0.017 0.000 0.760 106 G HN 0.371 nan 8.290 nan 0.000 0.548 107 L N 0.224 121.493 121.223 0.076 0.000 1.989 107 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 107 L C 2.926 179.818 176.870 0.038 0.000 1.071 107 L CA 1.098 55.963 54.840 0.042 0.000 0.749 107 L CB -0.283 41.797 42.059 0.035 0.000 0.890 107 L HN 0.036 nan 8.230 nan 0.000 0.431 108 K N 0.163 120.635 120.400 0.119 0.000 2.032 108 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 108 K C 2.157 178.764 176.600 0.011 0.000 1.048 108 K CA 1.740 58.075 56.287 0.080 0.000 0.927 108 K CB -0.523 32.043 32.500 0.110 0.000 0.712 108 K HN 0.322 nan 8.250 nan 0.000 0.441 109 A N 0.688 123.508 122.820 -0.001 0.000 1.930 109 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 109 A C 2.355 179.906 177.584 -0.055 0.000 1.175 109 A CA 2.056 54.075 52.037 -0.030 0.000 0.627 109 A CB -0.835 18.146 19.000 -0.031 0.000 0.815 109 A HN 0.323 nan 8.150 nan 0.000 0.443 110 T N 0.221 114.741 114.554 -0.057 0.000 2.708 110 T HA -0.144 4.205 4.350 -0.000 0.000 0.266 110 T C 1.844 176.488 174.700 -0.093 0.000 1.037 110 T CA 1.585 63.634 62.100 -0.085 0.000 1.146 110 T CB -0.378 68.440 68.868 -0.084 0.000 0.865 110 T HN 0.314 nan 8.240 nan 0.000 0.435 111 L N 1.550 122.726 121.223 -0.078 0.000 2.046 111 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 111 L C 2.593 179.406 176.870 -0.096 0.000 1.077 111 L CA 1.866 56.655 54.840 -0.084 0.000 0.747 111 L CB -1.226 40.791 42.059 -0.070 0.000 0.896 111 L HN 0.223 nan 8.230 nan 0.000 0.432 112 A N -0.326 122.446 122.820 -0.081 0.000 1.883 112 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 112 A C 2.478 179.992 177.584 -0.116 0.000 1.186 112 A CA 2.177 54.159 52.037 -0.091 0.000 0.624 112 A CB -1.283 17.680 19.000 -0.063 0.000 0.822 112 A HN 0.593 nan 8.150 nan 0.000 0.444 113 A N -0.178 122.577 122.820 -0.108 0.000 1.877 113 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 113 A C 2.144 179.647 177.584 -0.135 0.000 1.186 113 A CA 1.572 53.538 52.037 -0.118 0.000 0.620 113 A CB -0.643 18.280 19.000 -0.128 0.000 0.822 113 A HN 0.509 nan 8.150 nan 0.000 0.443 114 I N -0.922 119.566 120.570 -0.137 0.000 2.208 114 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 114 I C 2.664 178.677 176.117 -0.173 0.000 1.097 114 I CA 1.430 62.653 61.300 -0.128 0.000 1.363 114 I CB -0.314 37.623 38.000 -0.105 0.000 1.051 114 I HN 0.290 nan 8.210 nan 0.000 0.413 115 R N 0.543 120.873 120.500 -0.283 0.000 2.241 115 R HA -0.112 4.228 4.340 -0.000 0.000 0.224 115 R C 1.877 177.818 176.300 -0.598 0.000 1.101 115 R CA 0.649 56.329 56.100 -0.700 0.000 0.995 115 R CB -0.078 29.883 30.300 -0.564 0.000 0.870 115 R HN 0.193 nan 8.270 nan 0.000 0.463 116 K N -0.416 119.826 120.400 -0.265 0.000 2.504 116 K HA 0.015 4.335 4.320 -0.000 0.000 0.195 116 K C 1.178 177.737 176.600 -0.068 0.000 1.036 116 K CA 0.896 57.099 56.287 -0.140 0.000 0.984 116 K CB 0.092 32.540 32.500 -0.087 0.000 0.788 116 K HN 0.413 nan 8.250 nan 0.000 0.488 117 G N 1.746 110.511 108.800 -0.058 0.000 2.166 117 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 117 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 117 G C 0.591 175.512 174.900 0.035 0.000 0.986 117 G CA 0.949 46.070 45.100 0.036 0.000 0.683 117 G HN 0.209 nan 8.290 nan 0.000 0.527 118 K N -0.139 120.268 120.400 0.012 0.000 3.336 118 K HA 0.525 4.845 4.320 -0.000 0.000 0.260 118 K C 0.680 177.297 176.600 0.029 0.000 1.053 118 K CA 0.221 56.532 56.287 0.041 0.000 1.662 118 K CB -0.758 31.770 32.500 0.047 0.000 2.392 118 K HN 0.118 nan 8.250 nan 0.000 0.748 119 T N 1.494 116.070 114.554 0.037 0.000 2.794 119 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 119 T C -0.659 173.919 174.700 -0.203 0.000 0.987 119 T CA -0.625 61.473 62.100 -0.004 0.000 0.993 119 T CB 1.186 70.171 68.868 0.195 0.000 0.939 119 T HN 0.033 nan 8.240 nan 0.000 0.449 120 V N 2.661 122.417 119.914 -0.264 0.000 2.443 120 V HA 0.661 4.781 4.120 -0.000 0.000 0.293 120 V C 0.093 175.938 176.094 -0.415 0.000 1.021 120 V CA -1.141 60.932 62.300 -0.378 0.000 0.848 120 V CB 1.441 33.108 31.823 -0.259 0.000 0.998 120 V HN 1.066 nan 8.190 nan 0.000 0.424 121 A N 5.477 127.938 122.820 -0.599 0.000 2.310 121 A HA 0.700 5.019 4.320 -0.000 0.000 0.300 121 A C -0.675 176.722 177.584 -0.311 0.000 1.269 121 A CA -0.264 51.528 52.037 -0.407 0.000 0.909 121 A CB 0.314 19.061 19.000 -0.422 0.000 1.144 121 A HN 0.807 nan 8.150 nan 0.000 0.540 122 L N 3.475 124.565 121.223 -0.221 0.000 2.257 122 L HA 0.632 4.972 4.340 -0.000 0.000 0.290 122 L C 0.766 177.575 176.870 -0.102 0.000 1.044 122 L CA 0.607 55.346 54.840 -0.169 0.000 0.810 122 L CB 1.173 43.131 42.059 -0.169 0.000 1.193 122 L HN 0.699 nan 8.230 nan 0.000 0.425 123 A N 4.065 126.833 122.820 -0.088 0.000 2.070 123 A HA 0.134 4.454 4.320 -0.000 0.000 0.202 123 A C 0.902 178.465 177.584 -0.035 0.000 1.277 123 A CA -0.081 51.929 52.037 -0.044 0.000 0.872 123 A CB -0.292 18.681 19.000 -0.045 0.000 0.933 123 A HN 0.737 nan 8.150 nan 0.000 0.475 124 N N 1.043 119.710 118.700 -0.055 0.000 2.411 124 N HA -0.029 4.711 4.740 -0.000 0.000 0.265 124 N C 0.384 175.873 175.510 -0.034 0.000 1.266 124 N CA 0.427 53.451 53.050 -0.043 0.000 0.889 124 N CB 0.652 39.107 38.487 -0.054 0.000 1.069 124 N HN 0.384 nan 8.380 nan 0.000 0.476 125 K N 3.088 123.479 120.400 -0.014 0.000 2.137 125 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 125 K C 1.212 177.801 176.600 -0.019 0.000 1.052 125 K CA 0.929 57.215 56.287 -0.001 0.000 0.961 125 K CB 0.165 32.677 32.500 0.021 0.000 0.741 125 K HN 0.503 nan 8.250 nan 0.000 0.452 126 E N 0.961 121.149 120.200 -0.020 0.000 2.160 126 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 126 E C 1.882 178.440 176.600 -0.069 0.000 0.991 126 E CA 1.080 57.462 56.400 -0.030 0.000 0.810 126 E CB -0.184 29.511 29.700 -0.008 0.000 0.742 126 E HN 0.088 nan 8.360 nan 0.000 0.466 127 S N 0.018 115.670 115.700 -0.080 0.000 2.374 127 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 127 S C 1.726 176.230 174.600 -0.159 0.000 1.037 127 S CA 1.127 59.256 58.200 -0.117 0.000 1.024 127 S CB -0.131 63.001 63.200 -0.114 0.000 0.861 127 S HN 0.229 nan 8.310 nan 0.000 0.456 128 L N -0.011 121.125 121.223 -0.146 0.000 2.470 128 L HA 0.155 4.495 4.340 -0.000 0.000 0.219 128 L C 2.049 178.833 176.870 -0.144 0.000 1.071 128 L CA 0.187 54.910 54.840 -0.195 0.000 0.850 128 L CB -0.236 41.728 42.059 -0.158 0.000 1.040 128 L HN 0.154 nan 8.230 nan 0.000 0.475 129 V N -0.620 119.255 119.914 -0.065 0.000 2.323 129 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 129 V C 2.341 178.413 176.094 -0.037 0.000 1.041 129 V CA 2.095 64.387 62.300 -0.013 0.000 1.025 129 V CB 0.025 31.852 31.823 0.007 0.000 0.656 129 V HN 0.334 nan 8.190 nan 0.000 0.451 130 S N -0.496 115.165 115.700 -0.067 0.000 2.475 130 S HA 0.292 4.762 4.470 -0.000 0.000 0.224 130 S C 1.442 175.967 174.600 -0.125 0.000 1.042 130 S CA 0.699 58.856 58.200 -0.072 0.000 0.935 130 S CB 0.374 63.540 63.200 -0.056 0.000 0.801 130 S HN 0.558 nan 8.310 nan 0.000 0.509 131 A N 0.967 123.683 122.820 -0.173 0.000 2.676 131 A HA 0.649 4.969 4.320 -0.000 0.000 0.297 131 A C 1.568 178.984 177.584 -0.280 0.000 1.132 131 A CA 0.199 52.112 52.037 -0.206 0.000 0.972 131 A CB -0.501 18.375 19.000 -0.207 0.000 1.197 131 A HN 0.360 nan 8.150 nan 0.000 0.524 132 G N 0.817 109.351 108.800 -0.443 0.000 2.513 132 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 132 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 132 G C 1.500 176.044 174.900 -0.594 0.000 1.160 132 G CA 1.467 46.084 45.100 -0.805 0.000 0.767 132 G HN 0.738 nan 8.290 nan 0.000 0.571 133 G N 0.819 109.379 108.800 -0.399 0.000 2.446 133 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 133 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 133 G C 1.844 176.684 174.900 -0.101 0.000 1.168 133 G CA 0.912 45.949 45.100 -0.106 0.000 0.771 133 G HN 0.434 nan 8.290 nan 0.000 0.551 134 L N -0.109 121.040 121.223 -0.123 0.000 2.046 134 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 134 L C 3.151 179.962 176.870 -0.098 0.000 1.077 134 L CA 0.824 55.605 54.840 -0.099 0.000 0.747 134 L CB -0.400 41.592 42.059 -0.112 0.000 0.896 134 L HN 0.154 nan 8.230 nan 0.000 0.432 135 M N -0.502 119.016 119.600 -0.136 0.000 2.086 135 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 135 M C 2.413 178.652 176.300 -0.103 0.000 1.067 135 M CA 1.672 56.897 55.300 -0.125 0.000 1.116 135 M CB -0.801 31.702 32.600 -0.162 0.000 1.348 135 M HN 0.170 nan 8.290 nan 0.000 0.407 136 I N 0.490 120.991 120.570 -0.115 0.000 2.361 136 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 136 I C 1.879 177.964 176.117 -0.053 0.000 1.133 136 I CA 1.336 62.585 61.300 -0.085 0.000 1.413 136 I CB -1.524 36.434 38.000 -0.069 0.000 1.073 136 I HN 0.235 nan 8.210 nan 0.000 0.424 137 D N 1.125 121.497 120.400 -0.047 0.000 2.117 137 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 137 D C 2.301 178.590 176.300 -0.019 0.000 0.982 137 D CA 1.499 55.479 54.000 -0.033 0.000 0.828 137 D CB 0.026 40.806 40.800 -0.032 0.000 0.967 137 D HN 0.283 nan 8.370 nan 0.000 0.464 138 A N 0.569 123.389 122.820 0.001 0.000 1.902 138 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 138 A C 2.533 180.187 177.584 0.116 0.000 1.181 138 A CA 1.140 53.228 52.037 0.085 0.000 0.623 138 A CB -0.737 18.299 19.000 0.060 0.000 0.818 138 A HN 0.138 nan 8.150 nan 0.000 0.443 139 V N 0.071 120.001 119.914 0.027 0.000 2.295 139 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 139 V C 2.682 178.786 176.094 0.016 0.000 1.049 139 V CA 2.436 64.745 62.300 0.014 0.000 1.024 139 V CB -0.783 31.016 31.823 -0.039 0.000 0.648 139 V HN 0.723 nan 8.190 nan 0.000 0.447 140 R N 0.108 120.602 120.500 -0.010 0.000 2.096 140 R HA -0.221 4.119 4.340 -0.000 0.000 0.235 140 R C 2.331 178.601 176.300 -0.049 0.000 1.127 140 R CA 2.107 58.195 56.100 -0.019 0.000 0.968 140 R CB -0.302 29.983 30.300 -0.025 0.000 0.861 140 R HN 0.680 nan 8.270 nan 0.000 0.440 141 E N -0.759 119.384 120.200 -0.096 0.000 2.106 141 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 141 E C 0.671 177.055 176.600 -0.360 0.000 0.984 141 E CA 1.319 57.569 56.400 -0.250 0.000 0.806 141 E CB 0.108 29.586 29.700 -0.370 0.000 0.750 141 E HN 0.615 nan 8.360 nan 0.000 0.458 142 H N -1.558 117.503 119.070 -0.013 0.000 2.520 142 H HA 0.306 4.862 4.556 -0.000 0.000 0.284 142 H C 0.703 176.031 175.328 0.000 0.000 1.037 142 H CA 0.374 56.417 56.048 -0.008 0.000 1.168 142 H CB 1.214 30.967 29.762 -0.015 0.000 1.497 142 H HN 0.303 nan 8.280 nan 0.000 0.547 143 G N 1.591 110.432 108.800 0.069 0.000 2.283 143 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.280 143 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.280 143 G C 0.236 175.178 174.900 0.071 0.000 1.029 143 G CA 0.583 45.720 45.100 0.063 0.000 0.840 143 G HN 0.391 nan 8.290 nan 0.000 0.505 144 T N 0.875 115.466 114.554 0.062 0.000 2.919 144 T HA 0.434 4.784 4.350 -0.000 0.000 0.302 144 T C 0.768 175.468 174.700 -0.000 0.000 1.031 144 T CA 0.650 62.767 62.100 0.027 0.000 1.127 144 T CB 1.129 69.996 68.868 -0.002 0.000 0.952 144 T HN 0.215 nan 8.240 nan 0.000 0.540 145 T N 4.003 118.549 114.554 -0.014 0.000 2.762 145 T HA 0.357 4.707 4.350 -0.000 0.000 0.303 145 T C -0.288 174.314 174.700 -0.164 0.000 0.977 145 T CA -0.526 61.532 62.100 -0.070 0.000 0.961 145 T CB 0.038 68.904 68.868 -0.003 0.000 0.944 145 T HN 0.277 nan 8.240 nan 0.000 0.481 146 L N 5.991 127.095 121.223 -0.199 0.000 2.272 146 L HA 0.561 4.900 4.340 -0.000 0.000 0.289 146 L C -1.099 175.560 176.870 -0.352 0.000 1.032 146 L CA -0.367 54.330 54.840 -0.239 0.000 0.810 146 L CB 0.444 42.386 42.059 -0.194 0.000 1.205 146 L HN 0.556 nan 8.230 nan 0.000 0.422 147 L N 7.974 128.959 121.223 -0.396 0.000 2.319 147 L HA 0.542 4.882 4.340 -0.000 0.000 0.281 147 L C -2.205 174.456 176.870 -0.349 0.000 1.005 147 L CA -1.793 52.715 54.840 -0.553 0.000 0.828 147 L CB 1.739 43.491 42.059 -0.513 0.000 1.227 147 L HN 0.481 nan 8.230 nan 0.000 0.415 148 P HA 0.061 nan 4.420 nan 0.000 0.276 148 P C 0.434 177.714 177.300 -0.033 0.000 1.235 148 P CA -0.196 62.837 63.100 -0.111 0.000 0.772 148 P CB 2.259 33.958 31.700 -0.003 0.000 0.871 149 V N 1.980 121.896 119.914 0.003 0.000 2.685 149 V HA -0.018 4.102 4.120 -0.000 0.000 0.244 149 V C 0.815 176.933 176.094 0.040 0.000 1.054 149 V CA 1.130 63.447 62.300 0.028 0.000 1.076 149 V CB -0.775 31.053 31.823 0.009 0.000 0.725 149 V HN 0.488 nan 8.190 nan 0.000 0.467 150 D N 0.585 121.020 120.400 0.059 0.000 2.449 150 D HA 0.058 4.698 4.640 -0.000 0.000 0.236 150 D C 1.421 177.700 176.300 -0.036 0.000 1.149 150 D CA 0.436 54.438 54.000 0.003 0.000 0.878 150 D CB 1.235 42.030 40.800 -0.008 0.000 1.198 150 D HN 0.047 nan 8.370 nan 0.000 0.446 151 S N 1.779 117.420 115.700 -0.097 0.000 2.378 151 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 151 S C 1.623 176.183 174.600 -0.068 0.000 1.052 151 S CA 1.613 59.728 58.200 -0.143 0.000 1.084 151 S CB -0.137 62.914 63.200 -0.248 0.000 0.950 151 S HN 0.513 nan 8.310 nan 0.000 0.440 152 E N 0.279 120.420 120.200 -0.099 0.000 2.047 152 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 152 E C 1.912 178.564 176.600 0.086 0.000 0.987 152 E CA 1.298 57.683 56.400 -0.025 0.000 0.799 152 E CB -0.343 29.295 29.700 -0.103 0.000 0.752 152 E HN 0.712 nan 8.360 nan 0.000 0.449 153 H N -0.171 119.006 119.070 0.179 0.000 2.357 153 H HA -0.023 4.533 4.556 -0.000 0.000 0.301 153 H C 2.015 177.526 175.328 0.306 0.000 1.082 153 H CA 1.001 57.227 56.048 0.298 0.000 1.342 153 H CB 0.052 29.950 29.762 0.226 0.000 1.389 153 H HN 0.103 nan 8.280 nan 0.000 0.511 154 N N 0.980 119.839 118.700 0.265 0.000 2.188 154 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 154 N C 2.028 177.632 175.510 0.156 0.000 1.018 154 N CA 0.953 54.097 53.050 0.157 0.000 0.858 154 N CB 0.015 38.525 38.487 0.038 0.000 0.989 154 N HN 0.351 nan 8.380 nan 0.000 0.426 155 A N 1.440 124.352 122.820 0.153 0.000 1.902 155 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 155 A C 2.320 179.992 177.584 0.147 0.000 1.181 155 A CA 0.863 52.994 52.037 0.157 0.000 0.623 155 A CB -0.590 18.526 19.000 0.193 0.000 0.818 155 A HN 0.326 nan 8.150 nan 0.000 0.443 156 I N -2.010 118.639 120.570 0.131 0.000 2.179 156 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 156 I C 2.346 178.459 176.117 -0.007 0.000 1.088 156 I CA 1.582 62.851 61.300 -0.052 0.000 1.357 156 I CB -0.389 37.415 38.000 -0.326 0.000 1.051 156 I HN 0.416 nan 8.210 nan 0.000 0.409 157 F N 1.781 121.796 119.950 0.108 0.000 2.126 157 F HA -0.287 4.240 4.527 0.000 0.000 0.299 157 F C 2.584 178.586 175.800 0.337 0.000 1.096 157 F CA 1.806 60.016 58.000 0.350 0.000 1.255 157 F CB -0.318 38.908 39.000 0.376 0.000 0.997 157 F HN 0.082 nan 8.300 nan 0.000 0.479 158 Q N -1.546 118.495 119.800 0.402 0.000 2.364 158 Q HA -0.131 4.209 4.340 -0.000 0.000 0.207 158 Q C 1.675 177.800 176.000 0.208 0.000 0.970 158 Q CA 1.170 57.165 55.803 0.322 0.000 0.888 158 Q CB -0.191 28.652 28.738 0.174 0.000 0.951 158 Q HN 0.432 nan 8.270 nan 0.000 0.469 159 C N -0.561 118.824 119.300 0.142 0.000 3.183 159 C HA 0.285 4.745 4.460 -0.000 0.000 0.285 159 C C 0.293 175.343 174.990 0.099 0.000 1.313 159 C CA -0.908 58.182 59.018 0.120 0.000 1.711 159 C CB -0.768 27.037 27.740 0.108 0.000 2.135 159 C HN 0.272 nan 8.230 nan 0.000 0.651 160 F N 4.300 124.104 119.950 -0.244 0.000 2.394 160 F HA 0.432 4.959 4.527 -0.000 0.000 0.340 160 F C -2.001 173.461 175.800 -0.564 0.000 1.105 160 F CA -2.426 55.304 58.000 -0.450 0.000 1.124 160 F CB 1.000 39.657 39.000 -0.572 0.000 1.145 160 F HN -0.034 nan 8.300 nan 0.000 0.505 161 P HA 0.062 nan 4.420 nan 0.000 0.256 161 P C -0.990 175.999 177.300 -0.517 0.000 1.689 161 P CA -0.124 62.664 63.100 -0.519 0.000 1.124 161 P CB -0.145 31.360 31.700 -0.326 0.000 1.766 162 H N 2.430 121.457 119.070 -0.072 0.000 2.928 162 H HA -0.025 4.531 4.556 -0.000 0.000 0.338 162 H C 1.049 176.252 175.328 -0.207 0.000 1.047 162 H CA 0.742 56.710 56.048 -0.133 0.000 1.435 162 H CB 0.016 29.581 29.762 -0.328 0.000 1.428 162 H HN 0.663 nan 8.280 nan 0.000 0.590 163 H N 0.191 119.369 119.070 0.179 0.000 3.641 163 H HA -0.154 4.402 4.556 -0.000 0.000 0.193 163 H C -0.080 175.199 175.328 -0.082 0.000 1.013 163 H CA 0.757 56.843 56.048 0.063 0.000 1.212 163 H CB -0.783 29.031 29.762 0.088 0.000 1.089 163 H HN 0.577 nan 8.280 nan 0.000 0.339 164 N N 0.199 118.820 118.700 -0.131 0.000 2.628 164 N HA 0.124 4.864 4.740 -0.000 0.000 0.299 164 N C 0.617 175.808 175.510 -0.533 0.000 1.834 164 N CA -0.173 52.592 53.050 -0.474 0.000 0.871 164 N CB 0.586 38.608 38.487 -0.774 0.000 1.377 164 N HN 0.311 nan 8.380 nan 0.000 0.493 165 R N 0.064 120.394 120.500 -0.283 0.000 2.170 165 R HA -0.107 4.233 4.340 -0.000 0.000 0.242 165 R C 0.345 176.501 176.300 -0.240 0.000 1.145 165 R CA 1.107 57.070 56.100 -0.228 0.000 0.984 165 R CB 0.061 30.387 30.300 0.043 0.000 0.869 165 R HN 0.168 nan 8.270 nan 0.000 0.455 166 D N -0.265 119.998 120.400 -0.228 0.000 2.350 166 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 166 D C 1.179 177.476 176.300 -0.005 0.000 0.968 166 D CA 0.942 54.875 54.000 -0.111 0.000 0.894 166 D CB -0.069 40.690 40.800 -0.067 0.000 0.909 166 D HN 0.270 nan 8.370 nan 0.000 0.520 167 Y N 0.473 120.651 120.300 -0.202 0.000 2.561 167 Y HA 0.048 4.598 4.550 -0.000 0.000 0.291 167 Y C 1.004 176.681 175.900 -0.373 0.000 1.141 167 Y CA -0.527 57.446 58.100 -0.212 0.000 1.303 167 Y CB -0.587 37.782 38.460 -0.151 0.000 1.015 167 Y HN -0.243 nan 8.280 nan 0.000 0.547 168 V N 1.818 121.549 119.914 -0.306 0.000 2.488 168 V HA 0.100 4.220 4.120 -0.000 0.000 0.277 168 V C 1.340 177.303 176.094 -0.218 0.000 1.046 168 V CA -0.106 61.950 62.300 -0.406 0.000 0.986 168 V CB 1.586 33.157 31.823 -0.420 0.000 0.989 168 V HN 0.184 nan 8.190 nan 0.000 0.475 169 R N 4.391 124.774 120.500 -0.195 0.000 2.105 169 R HA 0.212 4.552 4.340 -0.000 0.000 0.214 169 R C 0.615 176.842 176.300 -0.123 0.000 1.091 169 R CA 0.411 56.442 56.100 -0.114 0.000 1.007 169 R CB 0.399 30.654 30.300 -0.075 0.000 0.912 169 R HN 0.830 nan 8.270 nan 0.000 0.450 170 R N -0.515 119.890 120.500 -0.159 0.000 2.663 170 R HA 0.368 4.708 4.340 -0.000 0.000 0.267 170 R C -1.515 174.658 176.300 -0.212 0.000 1.038 170 R CA -0.780 55.219 56.100 -0.168 0.000 0.886 170 R CB 0.928 31.172 30.300 -0.092 0.000 1.249 170 R HN -0.035 nan 8.270 nan 0.000 0.463 171 I N 3.110 123.507 120.570 -0.289 0.000 2.389 171 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 171 I C -0.415 175.650 176.117 -0.087 0.000 0.999 171 I CA -1.046 60.099 61.300 -0.258 0.000 1.129 171 I CB 1.894 39.602 38.000 -0.488 0.000 1.288 171 I HN 0.484 nan 8.210 nan 0.000 0.444 172 I N 7.416 127.978 120.570 -0.013 0.000 2.328 172 I HA 0.355 4.524 4.170 -0.000 0.000 0.287 172 I C -0.142 176.039 176.117 0.107 0.000 1.012 172 I CA -0.408 60.927 61.300 0.058 0.000 1.195 172 I CB 1.010 39.028 38.000 0.030 0.000 1.350 172 I HN 0.355 nan 8.210 nan 0.000 0.464 173 I N 6.316 126.984 120.570 0.165 0.000 2.301 173 I HA 0.138 4.308 4.170 -0.000 0.000 0.292 173 I C 0.833 177.034 176.117 0.140 0.000 1.046 173 I CA -0.339 61.062 61.300 0.169 0.000 1.282 173 I CB 0.946 39.072 38.000 0.209 0.000 1.409 173 I HN 0.590 nan 8.210 nan 0.000 0.484 174 T N 3.294 117.933 114.554 0.142 0.000 2.899 174 T HA 0.679 5.029 4.350 -0.000 0.000 0.295 174 T C -0.105 174.665 174.700 0.118 0.000 1.033 174 T CA -0.761 61.438 62.100 0.166 0.000 1.084 174 T CB 1.718 70.727 68.868 0.234 0.000 0.979 174 T HN 0.691 nan 8.240 nan 0.000 0.532 175 A N 1.432 124.309 122.820 0.095 0.000 2.427 175 A HA 0.626 4.945 4.320 -0.000 0.000 0.298 175 A C 1.062 178.633 177.584 -0.023 0.000 1.036 175 A CA -0.326 51.718 52.037 0.013 0.000 0.701 175 A CB 1.377 20.355 19.000 -0.035 0.000 1.250 175 A HN 1.113 nan 8.150 nan 0.000 0.412 176 S N 1.528 117.188 115.700 -0.066 0.000 2.399 176 S HA 0.250 4.720 4.470 -0.000 0.000 0.231 176 S C 1.554 176.078 174.600 -0.127 0.000 1.022 176 S CA 1.670 59.803 58.200 -0.111 0.000 0.983 176 S CB -0.169 62.964 63.200 -0.112 0.000 0.803 176 S HN 2.750 nan 8.310 nan 0.000 0.480 177 G N 0.357 109.063 108.800 -0.157 0.000 2.213 177 G HA2 0.267 4.227 3.960 -0.000 0.000 0.226 177 G HA3 0.267 4.227 3.960 -0.000 0.000 0.226 177 G C 1.135 175.884 174.900 -0.251 0.000 0.992 177 G CA 0.221 45.180 45.100 -0.236 0.000 0.632 177 G HN 1.907 nan 8.290 nan 0.000 0.511 178 G N -0.055 108.640 108.800 -0.175 0.000 2.828 178 G HA2 0.168 4.128 3.960 -0.000 0.000 0.463 178 G HA3 0.168 4.128 3.960 -0.000 0.000 0.463 178 G C -0.656 174.139 174.900 -0.175 0.000 1.394 178 G CA 0.332 45.339 45.100 -0.155 0.000 0.862 178 G HN 0.896 nan 8.290 nan 0.000 0.540 179 P HA 0.055 nan 4.420 nan 0.000 0.226 179 P C 0.811 177.853 177.300 -0.430 0.000 1.153 179 P CA 1.254 64.087 63.100 -0.445 0.000 0.777 179 P CB -0.012 31.278 31.700 -0.684 0.000 0.794 180 F N -0.292 119.705 119.950 0.078 0.000 2.750 180 F HA 0.390 4.917 4.527 -0.000 0.000 0.297 180 F C 2.177 178.129 175.800 0.252 0.000 1.138 180 F CA -1.107 56.975 58.000 0.136 0.000 1.346 180 F CB -0.747 38.344 39.000 0.151 0.000 0.965 180 F HN -0.215 nan 8.300 nan 0.000 0.514 181 R N 0.776 121.413 120.500 0.230 0.000 2.117 181 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 181 R C 1.543 177.982 176.300 0.232 0.000 1.143 181 R CA 2.198 58.398 56.100 0.167 0.000 0.968 181 R CB -0.232 30.077 30.300 0.014 0.000 0.863 181 R HN 0.355 nan 8.270 nan 0.000 0.444 182 T N -2.857 111.809 114.554 0.187 0.000 3.129 182 T HA 0.190 4.540 4.350 -0.000 0.000 0.267 182 T C 0.056 174.837 174.700 0.135 0.000 1.018 182 T CA -0.442 61.744 62.100 0.143 0.000 0.903 182 T CB 0.567 69.489 68.868 0.089 0.000 1.067 182 T HN -0.044 nan 8.240 nan 0.000 0.549 183 T N 3.565 118.229 114.554 0.185 0.000 2.856 183 T HA 0.502 4.852 4.350 -0.000 0.000 0.292 183 T C 0.572 175.281 174.700 0.015 0.000 0.980 183 T CA -0.515 61.643 62.100 0.098 0.000 1.091 183 T CB 1.291 70.222 68.868 0.104 0.000 0.936 183 T HN 0.582 nan 8.240 nan 0.000 0.503 184 S N 3.088 118.769 115.700 -0.030 0.000 2.593 184 S HA 0.273 4.743 4.470 -0.000 0.000 0.269 184 S C 1.476 176.008 174.600 -0.114 0.000 1.334 184 S CA -0.885 57.279 58.200 -0.060 0.000 1.015 184 S CB 0.347 63.522 63.200 -0.041 0.000 0.912 184 S HN 0.628 nan 8.310 nan 0.000 0.541 185 L N 1.268 122.419 121.223 -0.121 0.000 2.079 185 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 185 L C 2.984 179.795 176.870 -0.099 0.000 1.081 185 L CA 1.642 56.403 54.840 -0.132 0.000 0.752 185 L CB -1.010 40.981 42.059 -0.113 0.000 0.896 185 L HN 0.983 nan 8.230 nan 0.000 0.433 186 A N -0.546 122.228 122.820 -0.077 0.000 1.908 186 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 186 A C 2.251 179.788 177.584 -0.078 0.000 1.181 186 A CA 2.013 54.013 52.037 -0.062 0.000 0.627 186 A CB -0.497 18.476 19.000 -0.044 0.000 0.818 186 A HN 0.486 nan 8.150 nan 0.000 0.445 187 E N -0.775 119.366 120.200 -0.099 0.000 2.072 187 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 187 E C 2.074 178.546 176.600 -0.213 0.000 0.982 187 E CA 0.934 57.256 56.400 -0.130 0.000 0.803 187 E CB -0.184 29.442 29.700 -0.124 0.000 0.755 187 E HN 0.633 nan 8.360 nan 0.000 0.453 188 M N 0.335 119.776 119.600 -0.264 0.000 2.195 188 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 188 M C 2.381 178.582 176.300 -0.164 0.000 1.066 188 M CA 1.363 56.440 55.300 -0.373 0.000 1.089 188 M CB -0.266 32.194 32.600 -0.233 0.000 1.377 188 M HN 0.190 nan 8.290 nan 0.000 0.411 189 A N 0.157 122.929 122.820 -0.079 0.000 1.978 189 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 189 A C 2.141 179.723 177.584 -0.005 0.000 1.170 189 A CA 2.234 54.262 52.037 -0.016 0.000 0.636 189 A CB -1.054 17.931 19.000 -0.025 0.000 0.810 189 A HN 0.626 nan 8.150 nan 0.000 0.448 190 T N -3.296 111.225 114.554 -0.055 0.000 3.107 190 T HA 0.286 4.636 4.350 -0.000 0.000 0.249 190 T C 0.405 175.085 174.700 -0.034 0.000 1.096 190 T CA 0.217 62.300 62.100 -0.029 0.000 1.012 190 T CB -0.592 68.251 68.868 -0.042 0.000 0.977 190 T HN -0.004 nan 8.240 nan 0.000 0.527 191 V N 4.220 124.053 119.914 -0.136 0.000 2.557 191 V HA 0.225 4.345 4.120 -0.000 0.000 0.301 191 V C 1.236 177.427 176.094 0.161 0.000 1.026 191 V CA 0.281 62.483 62.300 -0.162 0.000 1.137 191 V CB -0.007 31.401 31.823 -0.693 0.000 0.917 191 V HN 0.762 nan 8.190 nan 0.000 0.484 192 T N 3.514 118.159 114.554 0.152 0.000 2.934 192 T HA 0.392 4.742 4.350 -0.000 0.000 0.283 192 T C -1.813 172.984 174.700 0.161 0.000 1.005 192 T CA -2.061 60.130 62.100 0.152 0.000 1.041 192 T CB 1.762 70.657 68.868 0.045 0.000 1.042 192 T HN 0.395 nan 8.240 nan 0.000 0.505 193 P HA -0.050 nan 4.420 nan 0.000 0.216 193 P C 1.151 178.442 177.300 -0.016 0.000 1.150 193 P CA 0.965 63.885 63.100 -0.299 0.000 0.837 193 P CB 0.071 31.439 31.700 -0.554 0.000 0.786 194 E N -0.964 119.226 120.200 -0.017 0.000 2.110 194 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 194 E C 2.213 178.850 176.600 0.062 0.000 0.988 194 E CA 0.893 57.304 56.400 0.018 0.000 0.804 194 E CB -0.421 29.280 29.700 0.002 0.000 0.745 194 E HN 0.078 nan 8.360 nan 0.000 0.458 195 R N 0.117 120.673 120.500 0.093 0.000 2.075 195 R HA 0.082 4.422 4.340 -0.000 0.000 0.226 195 R C 2.124 178.530 176.300 0.176 0.000 1.114 195 R CA 1.095 57.267 56.100 0.121 0.000 0.972 195 R CB -0.213 30.165 30.300 0.130 0.000 0.869 195 R HN 0.217 nan 8.270 nan 0.000 0.437 196 A N 0.759 123.738 122.820 0.265 0.000 1.978 196 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 196 A C 2.061 179.772 177.584 0.212 0.000 1.170 196 A CA 1.769 54.002 52.037 0.326 0.000 0.636 196 A CB -0.494 18.836 19.000 0.549 0.000 0.810 196 A HN 0.312 nan 8.150 nan 0.000 0.448 197 V N -3.164 116.864 119.914 0.190 0.000 3.541 197 V HA 0.047 4.167 4.120 -0.000 0.000 0.267 197 V C 0.437 176.655 176.094 0.207 0.000 1.213 197 V CA -0.007 62.397 62.300 0.172 0.000 1.149 197 V CB -0.809 31.102 31.823 0.148 0.000 0.822 197 V HN 0.423 nan 8.190 nan 0.000 0.462 198 Q N 3.060 122.935 119.800 0.126 0.000 2.300 198 Q HA 0.224 4.564 4.340 -0.000 0.000 0.280 198 Q C -0.059 176.000 176.000 0.098 0.000 1.033 198 Q CA 0.814 56.655 55.803 0.064 0.000 0.903 198 Q CB 0.278 29.020 28.738 0.006 0.000 1.195 198 Q HN 0.930 nan 8.270 nan 0.000 0.386 199 H N 0.302 119.355 119.070 -0.028 0.000 2.990 199 H HA 0.567 5.123 4.556 -0.000 0.000 0.343 199 H C -2.193 173.117 175.328 -0.030 0.000 1.270 199 H CA -1.898 54.127 56.048 -0.038 0.000 1.118 199 H CB -0.611 29.133 29.762 -0.031 0.000 1.861 199 H HN 0.311 nan 8.280 nan 0.000 0.544 204 M N 3.079 122.611 119.600 -0.114 0.000 2.108 204 M HA 0.009 4.489 4.480 -0.000 0.000 0.494 204 M C 0.547 176.713 176.300 -0.223 0.000 1.091 204 M CA 1.347 56.471 55.300 -0.295 0.000 0.586 204 M CB -0.174 32.071 32.600 -0.592 0.000 1.870 204 M HN 0.736 nan 8.290 nan 0.000 0.573 205 G N 3.986 112.715 108.800 -0.119 0.000 2.484 205 G HA2 0.345 4.305 3.960 -0.000 0.000 0.235 205 G HA3 0.345 4.305 3.960 -0.000 0.000 0.235 205 G C 0.829 175.699 174.900 -0.050 0.000 1.282 205 G CA -0.062 45.003 45.100 -0.059 0.000 0.857 205 G HN 1.190 nan 8.290 nan 0.000 0.571 206 A N 2.059 124.880 122.820 0.001 0.000 1.902 206 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 206 A C 2.300 179.919 177.584 0.058 0.000 1.181 206 A CA 2.275 54.336 52.037 0.040 0.000 0.623 206 A CB -0.396 18.637 19.000 0.055 0.000 0.818 206 A HN 0.670 nan 8.150 nan 0.000 0.443 207 K N 0.528 120.954 120.400 0.044 0.000 2.032 207 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 207 K C 1.589 178.213 176.600 0.041 0.000 1.048 207 K CA 1.957 58.277 56.287 0.054 0.000 0.927 207 K CB -0.687 31.834 32.500 0.035 0.000 0.712 207 K HN 0.500 nan 8.250 nan 0.000 0.441 208 I N 0.509 121.082 120.570 0.005 0.000 2.208 208 I HA -0.308 3.861 4.170 -0.000 0.000 0.245 208 I C 2.107 178.219 176.117 -0.008 0.000 1.097 208 I CA 1.482 62.773 61.300 -0.014 0.000 1.363 208 I CB -0.399 37.570 38.000 -0.052 0.000 1.051 208 I HN 0.148 nan 8.210 nan 0.000 0.413 209 S N 0.804 116.499 115.700 -0.008 0.000 2.368 209 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 209 S C 1.998 176.658 174.600 0.099 0.000 1.030 209 S CA 1.074 59.284 58.200 0.017 0.000 0.999 209 S CB -0.156 63.062 63.200 0.030 0.000 0.844 209 S HN 0.270 nan 8.310 nan 0.000 0.459 210 I N 2.291 122.955 120.570 0.157 0.000 2.226 210 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 210 I C 1.858 178.077 176.117 0.170 0.000 1.100 210 I CA 1.300 62.747 61.300 0.245 0.000 1.374 210 I CB -1.506 36.657 38.000 0.273 0.000 1.057 210 I HN 0.188 nan 8.210 nan 0.000 0.413 211 D N 0.280 120.736 120.400 0.094 0.000 2.178 211 D HA -0.149 4.490 4.640 -0.000 0.000 0.201 211 D C 2.372 178.705 176.300 0.055 0.000 0.980 211 D CA 1.364 55.398 54.000 0.056 0.000 0.842 211 D CB -0.024 40.795 40.800 0.031 0.000 0.948 211 D HN 0.222 nan 8.370 nan 0.000 0.472 212 S N -0.111 115.617 115.700 0.047 0.000 2.371 212 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 212 S C 2.025 176.656 174.600 0.051 0.000 1.029 212 S CA 1.230 59.437 58.200 0.010 0.000 0.978 212 S CB -0.051 63.134 63.200 -0.025 0.000 0.833 212 S HN 0.218 nan 8.310 nan 0.000 0.466 213 A N 0.755 123.667 122.820 0.153 0.000 1.930 213 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 213 A C 2.385 180.341 177.584 0.619 0.000 1.175 213 A CA 2.180 54.426 52.037 0.348 0.000 0.627 213 A CB -1.307 18.004 19.000 0.519 0.000 0.815 213 A HN 0.762 nan 8.150 nan 0.000 0.443 214 T N -5.210 109.586 114.554 0.403 0.000 3.065 214 T HA 0.271 4.621 4.350 -0.000 0.000 0.252 214 T C 0.853 175.706 174.700 0.255 0.000 1.099 214 T CA 0.759 63.031 62.100 0.288 0.000 1.063 214 T CB -0.324 68.510 68.868 -0.058 0.000 0.948 214 T HN 0.451 nan 8.240 nan 0.000 0.506 215 M N -1.362 118.304 119.600 0.111 0.000 2.939 215 M HA -0.196 4.284 4.480 -0.000 0.000 0.202 215 M C 1.011 177.317 176.300 0.010 0.000 0.592 215 M CA 0.711 55.999 55.300 -0.020 0.000 0.749 215 M CB -1.617 30.885 32.600 -0.163 0.000 2.692 215 M HN 0.408 nan 8.290 nan 0.000 0.382 216 M N 2.017 121.635 119.600 0.029 0.000 2.229 216 M HA -0.096 4.383 4.480 -0.000 0.000 0.264 216 M C 1.828 178.137 176.300 0.015 0.000 1.063 216 M CA 2.699 58.011 55.300 0.020 0.000 1.114 216 M CB -0.361 32.245 32.600 0.010 0.000 1.387 216 M HN 0.525 nan 8.290 nan 0.000 0.420 217 N N -0.283 118.423 118.700 0.009 0.000 2.149 217 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 217 N C 1.383 176.896 175.510 0.004 0.000 1.019 217 N CA 1.471 54.524 53.050 0.004 0.000 0.857 217 N CB -0.677 37.805 38.487 -0.009 0.000 0.997 217 N HN 0.299 nan 8.380 nan 0.000 0.426 218 K N 0.585 120.980 120.400 -0.008 0.000 2.097 218 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 218 K C 2.161 178.776 176.600 0.025 0.000 1.050 218 K CA 1.114 57.400 56.287 -0.002 0.000 0.938 218 K CB -0.938 31.541 32.500 -0.035 0.000 0.718 218 K HN 0.451 nan 8.250 nan 0.000 0.442 219 G N 1.275 110.089 108.800 0.023 0.000 2.418 219 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 219 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 219 G C 1.658 176.579 174.900 0.035 0.000 1.158 219 G CA 0.429 45.549 45.100 0.033 0.000 0.771 219 G HN 0.177 nan 8.290 nan 0.000 0.545 220 L N -0.041 121.206 121.223 0.040 0.000 2.093 220 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 220 L C 2.791 179.719 176.870 0.098 0.000 1.085 220 L CA 1.012 55.885 54.840 0.054 0.000 0.755 220 L CB -0.416 41.672 42.059 0.047 0.000 0.904 220 L HN 0.258 nan 8.230 nan 0.000 0.435 221 E N 0.165 120.432 120.200 0.112 0.000 2.110 221 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 221 E C 2.099 178.857 176.600 0.264 0.000 0.988 221 E CA 1.008 57.538 56.400 0.217 0.000 0.804 221 E CB -0.097 29.648 29.700 0.076 0.000 0.745 221 E HN 0.252 nan 8.360 nan 0.000 0.458 222 L N 1.029 122.321 121.223 0.115 0.000 2.046 222 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 222 L C 1.960 178.789 176.870 -0.069 0.000 1.077 222 L CA 1.517 56.359 54.840 0.005 0.000 0.747 222 L CB -0.217 41.822 42.059 -0.034 0.000 0.896 222 L HN 0.109 nan 8.230 nan 0.000 0.432 223 I N -0.500 120.069 120.570 -0.002 0.000 2.179 223 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 223 I C 2.404 178.596 176.117 0.125 0.000 1.088 223 I CA 1.536 62.856 61.300 0.032 0.000 1.357 223 I CB -0.398 37.637 38.000 0.059 0.000 1.051 223 I HN 0.350 nan 8.210 nan 0.000 0.409 224 E N 0.989 121.245 120.200 0.093 0.000 2.085 224 E HA -0.231 4.118 4.350 -0.000 0.000 0.194 224 E C 2.341 178.851 176.600 -0.150 0.000 0.994 224 E CA 1.359 57.744 56.400 -0.024 0.000 0.801 224 E CB -0.234 29.407 29.700 -0.097 0.000 0.743 224 E HN 0.524 nan 8.360 nan 0.000 0.453 225 A N 1.081 123.886 122.820 -0.025 0.000 1.933 225 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 225 A C 1.983 179.666 177.584 0.165 0.000 1.175 225 A CA 1.134 53.280 52.037 0.182 0.000 0.628 225 A CB -0.737 18.573 19.000 0.516 0.000 0.814 225 A HN 0.343 nan 8.150 nan 0.000 0.444 226 F N 0.471 120.278 119.950 -0.238 0.000 2.126 226 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 226 F C 2.153 177.831 175.800 -0.204 0.000 1.096 226 F CA 2.351 60.179 58.000 -0.286 0.000 1.255 226 F CB -0.515 38.198 39.000 -0.479 0.000 0.997 226 F HN 0.424 nan 8.300 nan 0.000 0.479 227 H N -0.604 118.334 119.070 -0.220 0.000 2.403 227 H HA 0.028 4.584 4.556 -0.000 0.000 0.298 227 H C 2.267 177.361 175.328 -0.390 0.000 1.059 227 H CA 1.561 57.417 56.048 -0.321 0.000 1.363 227 H CB -0.180 29.477 29.762 -0.175 0.000 1.410 227 H HN 0.256 nan 8.280 nan 0.000 0.528 228 L N -0.689 120.299 121.223 -0.392 0.000 2.056 228 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 228 L C 1.069 177.361 176.870 -0.963 0.000 1.078 228 L CA 1.174 55.550 54.840 -0.774 0.000 0.749 228 L CB -0.103 41.207 42.059 -1.248 0.000 0.901 228 L HN 0.278 nan 8.230 nan 0.000 0.433 229 F N -1.560 118.255 119.950 -0.225 0.000 2.721 229 F HA 0.120 4.647 4.527 -0.000 0.000 0.301 229 F C 0.886 176.579 175.800 -0.179 0.000 1.096 229 F CA -0.542 57.230 58.000 -0.380 0.000 1.308 229 F CB -0.105 38.595 39.000 -0.499 0.000 1.086 229 F HN -0.024 nan 8.300 nan 0.000 0.587 230 Q N 1.247 120.965 119.800 -0.137 0.000 2.434 230 Q HA -0.223 4.117 4.340 -0.000 0.000 0.299 230 Q C -0.128 175.857 176.000 -0.026 0.000 1.286 230 Q CA 0.971 56.661 55.803 -0.187 0.000 0.872 230 Q CB -2.450 26.218 28.738 -0.117 0.000 1.193 230 Q HN 0.705 nan 8.270 nan 0.000 0.466 231 I N -4.120 116.512 120.570 0.103 0.000 2.750 231 I HA 0.681 4.851 4.170 -0.000 0.000 0.308 231 I C -2.261 174.029 176.117 0.288 0.000 1.016 231 I CA -3.065 58.332 61.300 0.161 0.000 1.098 231 I CB 1.690 39.766 38.000 0.126 0.000 1.279 231 I HN -0.295 nan 8.210 nan 0.000 0.454 232 P HA -0.031 nan 4.420 nan 0.000 0.264 232 P C 0.531 178.097 177.300 0.445 0.000 1.183 232 P CA -0.119 63.161 63.100 0.300 0.000 0.763 232 P CB 0.537 32.333 31.700 0.159 0.000 0.807 233 L N 4.684 126.177 121.223 0.450 0.000 2.081 233 L HA -0.233 4.106 4.340 -0.000 0.000 0.212 233 L C 1.898 178.972 176.870 0.341 0.000 1.080 233 L CA 1.922 56.980 54.840 0.364 0.000 0.754 233 L CB -0.938 41.090 42.059 -0.051 0.000 0.893 233 L HN 0.388 nan 8.230 nan 0.000 0.433 234 E N -0.234 120.083 120.200 0.194 0.000 2.401 234 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 234 E C 1.552 178.229 176.600 0.128 0.000 1.023 234 E CA 1.018 57.495 56.400 0.128 0.000 0.859 234 E CB -0.588 29.154 29.700 0.069 0.000 0.780 234 E HN 0.593 nan 8.360 nan 0.000 0.523 235 K N 0.098 120.582 120.400 0.141 0.000 2.444 235 K HA 0.147 4.467 4.320 -0.000 0.000 0.193 235 K C -0.184 176.351 176.600 -0.109 0.000 1.024 235 K CA -0.118 56.161 56.287 -0.012 0.000 1.077 235 K CB 0.080 32.522 32.500 -0.096 0.000 0.833 235 K HN 0.012 nan 8.250 nan 0.000 0.517 236 F N 1.474 121.473 119.950 0.083 0.000 2.399 236 F HA 0.245 4.771 4.527 -0.000 0.000 0.334 236 F C 0.323 176.175 175.800 0.087 0.000 1.097 236 F CA -0.506 57.551 58.000 0.095 0.000 1.076 236 F CB 1.266 40.340 39.000 0.124 0.000 1.162 236 F HN -0.175 nan 8.300 nan 0.000 0.495 237 E N 2.836 123.191 120.200 0.258 0.000 2.314 237 E HA 0.506 4.855 4.350 -0.000 0.000 0.272 237 E C -1.250 175.475 176.600 0.208 0.000 0.884 237 E CA -0.706 55.815 56.400 0.201 0.000 0.753 237 E CB 2.809 32.580 29.700 0.119 0.000 1.213 237 E HN 0.416 nan 8.360 nan 0.000 0.432 238 I N 3.122 123.815 120.570 0.204 0.000 2.354 238 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 238 I C -0.987 175.204 176.117 0.123 0.000 0.989 238 I CA -0.865 60.526 61.300 0.152 0.000 1.188 238 I CB 1.129 39.194 38.000 0.110 0.000 1.342 238 I HN 0.223 nan 8.210 nan 0.000 0.457 239 L N 8.081 129.376 121.223 0.120 0.000 2.349 239 L HA 0.488 4.828 4.340 -0.000 0.000 0.278 239 L C -0.647 176.313 176.870 0.150 0.000 0.996 239 L CA -0.462 54.462 54.840 0.140 0.000 0.825 239 L CB 1.711 43.866 42.059 0.159 0.000 1.243 239 L HN 0.266 nan 8.230 nan 0.000 0.412 240 V N 4.914 124.898 119.914 0.117 0.000 2.508 240 V HA 0.213 4.332 4.120 -0.000 0.000 0.281 240 V C -0.593 175.593 176.094 0.153 0.000 1.041 240 V CA -0.078 62.269 62.300 0.078 0.000 1.016 240 V CB 0.510 32.341 31.823 0.013 0.000 0.984 240 V HN 0.868 nan 8.190 nan 0.000 0.478 241 H N 6.934 125.983 119.070 -0.035 0.000 2.974 241 H HA 0.392 4.947 4.556 -0.000 0.000 0.285 241 H C -2.456 172.776 175.328 -0.160 0.000 1.227 241 H CA -1.842 54.104 56.048 -0.169 0.000 1.569 241 H CB 2.035 31.744 29.762 -0.088 0.000 1.648 241 H HN 0.292 nan 8.280 nan 0.000 0.521 242 P HA -0.231 nan 4.420 nan 0.000 0.217 242 P C 1.157 178.213 177.300 -0.408 0.000 1.162 242 P CA 1.554 64.476 63.100 -0.297 0.000 0.901 242 P CB 0.456 32.036 31.700 -0.200 0.000 0.793 243 Q N -1.076 118.362 119.800 -0.605 0.000 2.226 243 Q HA -0.042 4.298 4.340 -0.000 0.000 0.204 243 Q C 0.957 176.694 176.000 -0.438 0.000 0.975 243 Q CA 1.174 56.691 55.803 -0.476 0.000 0.866 243 Q CB -0.967 27.541 28.738 -0.384 0.000 0.915 243 Q HN 0.060 nan 8.270 nan 0.000 0.440 244 S N -1.397 113.900 115.700 -0.671 0.000 3.581 244 S HA -0.155 4.315 4.470 -0.000 0.000 0.354 244 S C 0.884 175.496 174.600 0.021 0.000 1.059 244 S CA 0.559 58.651 58.200 -0.180 0.000 1.060 244 S CB -1.955 61.208 63.200 -0.062 0.000 0.908 244 S HN 0.431 nan 8.310 nan 0.000 0.475 245 V N -2.380 117.552 119.914 0.031 0.000 2.685 245 V HA 0.337 4.457 4.120 -0.000 0.000 0.244 245 V C 0.951 176.901 176.094 -0.241 0.000 1.054 245 V CA 0.550 62.812 62.300 -0.064 0.000 1.076 245 V CB -0.155 31.648 31.823 -0.034 0.000 0.725 245 V HN 0.565 nan 8.190 nan 0.000 0.467 246 I N 1.510 122.151 120.570 0.118 0.000 2.337 246 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 246 I C 1.160 177.317 176.117 0.066 0.000 1.046 246 I CA 0.023 61.320 61.300 -0.005 0.000 1.324 246 I CB 0.744 38.750 38.000 0.010 0.000 1.409 246 I HN 0.280 nan 8.210 nan 0.000 0.494 247 H N 3.274 122.426 119.070 0.138 0.000 2.548 247 H HA 0.206 4.762 4.556 -0.000 0.000 0.268 247 H C 0.198 175.582 175.328 0.094 0.000 0.975 247 H CA -0.115 55.995 56.048 0.105 0.000 1.195 247 H CB 0.445 30.252 29.762 0.075 0.000 1.397 247 H HN 0.609 nan 8.280 nan 0.000 0.572 248 S N -0.661 115.148 115.700 0.181 0.000 2.716 248 S HA 0.197 4.667 4.470 -0.000 0.000 0.277 248 S C -1.527 173.124 174.600 0.084 0.000 0.874 248 S CA -0.876 57.401 58.200 0.128 0.000 1.049 248 S CB 0.655 63.931 63.200 0.127 0.000 1.319 248 S HN 0.154 nan 8.310 nan 0.000 0.457 249 M N 1.155 120.785 119.600 0.051 0.000 2.622 249 M HA 0.729 5.208 4.480 -0.000 0.000 0.276 249 M C -1.605 174.690 176.300 -0.009 0.000 1.265 249 M CA -0.878 54.437 55.300 0.025 0.000 0.850 249 M CB 2.222 34.826 32.600 0.006 0.000 1.720 249 M HN 0.357 nan 8.290 nan 0.000 0.465 250 V N 0.596 120.511 119.914 0.002 0.000 2.569 250 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 250 V C -0.927 175.169 176.094 0.004 0.000 1.044 250 V CA -0.616 61.650 62.300 -0.057 0.000 0.874 250 V CB 1.887 33.654 31.823 -0.094 0.000 1.002 250 V HN 0.848 nan 8.190 nan 0.000 0.424 251 E N 3.123 123.280 120.200 -0.070 0.000 2.191 251 E HA 0.527 4.877 4.350 -0.000 0.000 0.278 251 E C -1.545 175.014 176.600 -0.069 0.000 0.972 251 E CA -0.490 55.916 56.400 0.011 0.000 0.804 251 E CB 1.224 30.908 29.700 -0.026 0.000 1.110 251 E HN 0.582 nan 8.360 nan 0.000 0.394 252 Y N 2.540 122.780 120.300 -0.101 0.000 2.432 252 Y HA 0.158 4.708 4.550 -0.000 0.000 0.322 252 Y C 1.343 177.188 175.900 -0.092 0.000 1.246 252 Y CA -0.653 57.385 58.100 -0.103 0.000 1.268 252 Y CB 0.772 39.160 38.460 -0.120 0.000 1.276 252 Y HN 0.541 nan 8.280 nan 0.000 0.499 253 L N 0.390 121.638 121.223 0.041 0.000 2.263 253 L HA -0.208 4.131 4.340 -0.000 0.000 0.216 253 L C 1.113 177.973 176.870 -0.015 0.000 1.111 253 L CA 1.705 56.541 54.840 -0.007 0.000 0.773 253 L CB -0.489 41.556 42.059 -0.023 0.000 0.906 253 L HN 0.709 nan 8.230 nan 0.000 0.439 254 D N -1.014 119.379 120.400 -0.011 0.000 2.340 254 D HA 0.076 4.716 4.640 -0.000 0.000 0.220 254 D C 1.476 177.759 176.300 -0.029 0.000 1.039 254 D CA 0.754 54.731 54.000 -0.038 0.000 0.866 254 D CB 0.314 41.070 40.800 -0.072 0.000 0.913 254 D HN 0.250 nan 8.370 nan 0.000 0.523 255 G N -0.398 108.398 108.800 -0.007 0.000 2.194 255 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 255 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 255 G C 0.356 175.249 174.900 -0.012 0.000 0.987 255 G CA 0.155 45.247 45.100 -0.014 0.000 0.635 255 G HN 0.600 nan 8.290 nan 0.000 0.520 256 S N 0.381 116.076 115.700 -0.009 0.000 2.531 256 S HA 0.607 5.077 4.470 -0.000 0.000 0.279 256 S C 0.366 174.988 174.600 0.037 0.000 1.305 256 S CA -0.255 57.924 58.200 -0.035 0.000 1.058 256 S CB 0.139 63.258 63.200 -0.135 0.000 0.899 256 S HN 0.458 nan 8.310 nan 0.000 0.493 257 I N 5.681 126.252 120.570 0.002 0.000 2.382 257 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 257 I C -0.563 175.562 176.117 0.014 0.000 1.002 257 I CA -0.519 60.800 61.300 0.033 0.000 1.135 257 I CB 1.454 39.443 38.000 -0.017 0.000 1.288 257 I HN 0.445 nan 8.210 nan 0.000 0.448 258 L N 6.136 127.401 121.223 0.069 0.000 2.289 258 L HA 0.779 5.119 4.340 -0.000 0.000 0.285 258 L C 0.131 177.032 176.870 0.052 0.000 1.049 258 L CA -0.388 54.477 54.840 0.041 0.000 0.804 258 L CB 1.567 43.664 42.059 0.063 0.000 1.195 258 L HN 0.661 nan 8.230 nan 0.000 0.428 259 A N 3.319 126.162 122.820 0.038 0.000 2.413 259 A HA 0.631 4.950 4.320 -0.000 0.000 0.307 259 A C -1.216 176.410 177.584 0.069 0.000 1.087 259 A CA -0.556 51.509 52.037 0.048 0.000 0.750 259 A CB 2.125 21.140 19.000 0.025 0.000 1.296 259 A HN 0.584 nan 8.150 nan 0.000 0.423 260 Q N 1.508 121.360 119.800 0.087 0.000 2.322 260 Q HA 0.654 4.994 4.340 -0.000 0.000 0.265 260 Q C -1.576 174.460 176.000 0.060 0.000 0.985 260 Q CA -0.182 55.688 55.803 0.112 0.000 0.849 260 Q CB 1.045 29.877 28.738 0.156 0.000 1.274 260 Q HN 0.684 nan 8.270 nan 0.000 0.449 261 I N 1.522 122.118 120.570 0.043 0.000 2.785 261 I HA 0.861 5.031 4.170 -0.000 0.000 0.302 261 I C 0.276 176.367 176.117 -0.044 0.000 1.069 261 I CA -0.888 60.359 61.300 -0.088 0.000 1.045 261 I CB 2.600 40.653 38.000 0.088 0.000 1.236 261 I HN 0.745 nan 8.210 nan 0.000 0.429 262 G N 1.753 110.452 108.800 -0.168 0.000 2.315 262 G HA2 0.319 4.279 3.960 -0.000 0.000 0.294 262 G HA3 0.319 4.279 3.960 -0.000 0.000 0.294 262 G C -1.090 173.864 174.900 0.090 0.000 1.300 262 G CA -0.402 44.722 45.100 0.039 0.000 0.843 262 G HN 0.726 nan 8.290 nan 0.000 0.527 263 S N -0.005 115.746 115.700 0.086 0.000 2.617 263 S HA 0.537 5.007 4.470 -0.000 0.000 0.259 263 S C -1.207 173.476 174.600 0.138 0.000 1.301 263 S CA -0.128 58.112 58.200 0.067 0.000 0.984 263 S CB 1.668 64.885 63.200 0.028 0.000 0.954 263 S HN 0.607 nan 8.310 nan 0.000 0.572 264 P HA 0.099 nan 4.420 nan 0.000 0.249 264 P C -0.180 177.115 177.300 -0.008 0.000 1.229 264 P CA 0.064 63.180 63.100 0.027 0.000 0.788 264 P CB -0.231 31.479 31.700 0.016 0.000 1.072 265 D N 1.047 121.456 120.400 0.016 0.000 2.502 265 D HA -0.043 4.597 4.640 -0.000 0.000 0.249 265 D C 1.319 177.623 176.300 0.007 0.000 1.188 265 D CA 0.253 54.262 54.000 0.015 0.000 0.890 265 D CB 0.657 41.474 40.800 0.029 0.000 1.140 265 D HN -0.121 nan 8.370 nan 0.000 0.505 266 M N 3.733 123.335 119.600 0.003 0.000 2.632 266 M HA -0.073 4.407 4.480 -0.000 0.000 0.256 266 M C 1.704 178.023 176.300 0.032 0.000 1.080 266 M CA 0.757 56.058 55.300 0.003 0.000 1.084 266 M CB -0.443 32.159 32.600 0.003 0.000 1.439 266 M HN 0.375 nan 8.290 nan 0.000 0.509 267 R N -0.963 119.561 120.500 0.040 0.000 2.235 267 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 267 R C 1.997 178.338 176.300 0.067 0.000 1.059 267 R CA 1.163 57.294 56.100 0.051 0.000 0.997 267 R CB -0.250 30.076 30.300 0.044 0.000 0.884 267 R HN 0.320 nan 8.270 nan 0.000 0.462 268 T N 1.374 115.970 114.554 0.069 0.000 2.698 268 T HA -0.053 4.297 4.350 -0.000 0.000 0.260 268 T C -1.040 173.735 174.700 0.125 0.000 1.044 268 T CA 1.114 63.272 62.100 0.097 0.000 1.149 268 T CB -0.760 68.167 68.868 0.097 0.000 0.864 268 T HN 0.239 nan 8.240 nan 0.000 0.419 269 P HA 0.054 nan 4.420 nan 0.000 0.217 269 P C 1.546 178.944 177.300 0.164 0.000 1.151 269 P CA 1.002 64.168 63.100 0.109 0.000 0.828 269 P CB -0.192 31.531 31.700 0.038 0.000 0.788 270 I N 0.251 120.897 120.570 0.128 0.000 2.179 270 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 270 I C 2.762 178.967 176.117 0.146 0.000 1.088 270 I CA 1.789 63.180 61.300 0.153 0.000 1.357 270 I CB -1.348 36.724 38.000 0.119 0.000 1.051 270 I HN -0.009 nan 8.210 nan 0.000 0.409 271 G N 0.028 108.893 108.800 0.109 0.000 2.442 271 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 271 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 271 G C 1.643 176.618 174.900 0.126 0.000 1.141 271 G CA 1.044 46.190 45.100 0.076 0.000 0.763 271 G HN 0.470 nan 8.290 nan 0.000 0.554 272 H N 1.403 120.542 119.070 0.114 0.000 2.357 272 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 272 H C 2.638 178.091 175.328 0.209 0.000 1.082 272 H CA 2.210 58.361 56.048 0.173 0.000 1.342 272 H CB -0.438 29.437 29.762 0.188 0.000 1.389 272 H HN 0.436 nan 8.280 nan 0.000 0.511 273 T N -0.870 113.825 114.554 0.234 0.000 2.904 273 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 273 T C 2.163 177.063 174.700 0.333 0.000 1.059 273 T CA 0.958 63.201 62.100 0.238 0.000 1.137 273 T CB -0.559 68.483 68.868 0.291 0.000 0.879 273 T HN 0.189 nan 8.240 nan 0.000 0.467 274 L N 1.544 122.800 121.223 0.056 0.000 2.072 274 L HA 0.411 4.751 4.340 -0.000 0.000 0.205 274 L C 2.724 179.399 176.870 -0.326 0.000 1.079 274 L CA 1.723 56.209 54.840 -0.590 0.000 0.752 274 L CB -1.084 40.527 42.059 -0.746 0.000 0.906 274 L HN 0.352 nan 8.230 nan 0.000 0.436 275 A N -1.825 120.944 122.820 -0.084 0.000 2.021 275 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 275 A C 0.786 178.385 177.584 0.025 0.000 1.163 275 A CA -0.230 51.802 52.037 -0.009 0.000 0.676 275 A CB -1.049 17.956 19.000 0.009 0.000 0.818 275 A HN 0.515 nan 8.150 nan 0.000 0.453 276 W N 2.329 123.551 121.300 -0.130 0.000 2.571 276 W HA 0.012 4.672 4.660 -0.000 0.000 0.334 276 W C -1.387 175.131 176.519 -0.002 0.000 1.141 276 W CA 0.081 57.362 57.345 -0.107 0.000 1.299 276 W CB 0.672 30.033 29.460 -0.165 0.000 1.154 276 W HN 0.175 nan 8.180 nan 0.000 0.563 277 P HA -0.018 nan 4.420 nan 0.000 0.245 277 P C -0.472 176.507 177.300 -0.535 0.000 1.212 277 P CA 0.902 63.189 63.100 -1.355 0.000 0.774 277 P CB 0.278 31.161 31.700 -1.362 0.000 0.999 278 K N 0.107 120.344 120.400 -0.272 0.000 2.526 278 K HA 0.465 4.784 4.320 -0.000 0.000 0.256 278 K C 0.590 177.158 176.600 -0.052 0.000 1.035 278 K CA -0.795 55.416 56.287 -0.127 0.000 1.011 278 K CB 0.907 33.356 32.500 -0.085 0.000 1.343 278 K HN -0.173 nan 8.250 nan 0.000 0.510 279 R N 0.845 121.341 120.500 -0.005 0.000 2.750 279 R HA 0.458 4.798 4.340 -0.000 0.000 0.281 279 R C -0.501 175.819 176.300 0.033 0.000 0.972 279 R CA -0.682 55.443 56.100 0.041 0.000 0.912 279 R CB 1.876 32.218 30.300 0.070 0.000 1.187 279 R HN 0.753 nan 8.270 nan 0.000 0.464 280 M N -1.107 118.522 119.600 0.049 0.000 2.619 280 M HA 0.532 5.012 4.480 -0.000 0.000 0.297 280 M C -0.425 175.905 176.300 0.050 0.000 1.229 280 M CA -0.871 54.454 55.300 0.041 0.000 0.860 280 M CB 2.542 35.168 32.600 0.044 0.000 1.741 280 M HN 0.424 nan 8.290 nan 0.000 0.462 281 E N 1.430 121.654 120.200 0.041 0.000 2.366 281 E HA 0.475 4.825 4.350 -0.000 0.000 0.266 281 E C -0.938 175.688 176.600 0.043 0.000 1.051 281 E CA -0.104 56.321 56.400 0.043 0.000 0.884 281 E CB 1.112 30.832 29.700 0.033 0.000 1.006 281 E HN 0.806 nan 8.360 nan 0.000 0.417 282 T N 0.369 114.951 114.554 0.046 0.000 2.883 282 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 282 T C -2.210 172.514 174.700 0.039 0.000 1.117 282 T CA -1.380 60.745 62.100 0.043 0.000 1.006 282 T CB 1.646 70.544 68.868 0.050 0.000 1.191 282 T HN 0.377 nan 8.240 nan 0.000 0.508 283 P HA 0.318 nan 4.420 nan 0.000 0.257 283 P C 0.481 177.800 177.300 0.031 0.000 1.325 283 P CA -0.217 62.900 63.100 0.029 0.000 0.850 283 P CB -0.558 31.155 31.700 0.023 0.000 1.324 284 A N 0.954 123.797 122.820 0.038 0.000 2.561 284 A HA -0.033 4.286 4.320 -0.000 0.000 0.234 284 A C 0.501 178.106 177.584 0.037 0.000 1.055 284 A CA -0.058 52.002 52.037 0.040 0.000 0.756 284 A CB -0.269 18.762 19.000 0.053 0.000 0.986 284 A HN 0.285 nan 8.150 nan 0.000 0.505 285 E N 2.011 122.229 120.200 0.029 0.000 2.373 285 E HA 0.231 4.581 4.350 -0.000 0.000 0.267 285 E C -0.473 176.140 176.600 0.022 0.000 1.032 285 E CA -0.199 56.213 56.400 0.021 0.000 0.889 285 E CB 0.441 30.147 29.700 0.010 0.000 0.984 285 E HN 0.566 nan 8.360 nan 0.000 0.425 286 S N 3.952 119.665 115.700 0.022 0.000 2.481 286 S HA 0.096 4.566 4.470 -0.000 0.000 0.276 286 S C -0.198 174.394 174.600 -0.014 0.000 1.247 286 S CA -0.622 57.594 58.200 0.027 0.000 1.053 286 S CB 0.435 63.663 63.200 0.046 0.000 0.925 286 S HN 0.483 nan 8.310 nan 0.000 0.491 287 L N 4.060 125.245 121.223 -0.065 0.000 2.559 287 L HA 0.067 4.407 4.340 -0.000 0.000 0.274 287 L C 0.182 176.912 176.870 -0.233 0.000 1.205 287 L CA 0.545 55.253 54.840 -0.220 0.000 0.907 287 L CB 0.186 41.988 42.059 -0.428 0.000 1.153 287 L HN 0.497 nan 8.230 nan 0.000 0.490 288 D N 4.642 124.934 120.400 -0.180 0.000 2.428 288 D HA 0.048 4.688 4.640 -0.000 0.000 0.221 288 D C 0.827 177.073 176.300 -0.089 0.000 1.123 288 D CA -0.119 53.846 54.000 -0.058 0.000 0.869 288 D CB 0.328 41.118 40.800 -0.017 0.000 1.032 288 D HN 0.504 nan 8.370 nan 0.000 0.506 289 F N 1.260 121.221 119.950 0.019 0.000 2.234 289 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 289 F C 2.518 178.328 175.800 0.018 0.000 1.087 289 F CA 0.817 58.829 58.000 0.020 0.000 1.340 289 F CB -0.252 38.761 39.000 0.022 0.000 1.031 289 F HN 0.305 nan 8.300 nan 0.000 0.500 290 T N -0.394 114.273 114.554 0.190 0.000 2.821 290 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 290 T C 1.998 176.739 174.700 0.067 0.000 1.046 290 T CA 1.338 63.504 62.100 0.111 0.000 1.139 290 T CB -0.172 68.746 68.868 0.083 0.000 0.871 290 T HN 0.200 nan 8.240 nan 0.000 0.454 291 K N 0.505 120.931 120.400 0.044 0.000 2.062 291 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 291 K C 2.277 178.882 176.600 0.008 0.000 1.051 291 K CA 0.709 57.006 56.287 0.016 0.000 0.941 291 K CB -0.260 32.239 32.500 -0.001 0.000 0.719 291 K HN 0.161 nan 8.250 nan 0.000 0.440 292 L N 1.413 122.635 121.223 -0.001 0.000 1.989 292 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 292 L C 1.883 178.769 176.870 0.027 0.000 1.071 292 L CA 2.610 57.444 54.840 -0.010 0.000 0.749 292 L CB -0.520 41.516 42.059 -0.040 0.000 0.890 292 L HN 0.526 nan 8.230 nan 0.000 0.431 293 R N -1.424 119.115 120.500 0.065 0.000 3.075 293 R HA -0.306 4.033 4.340 -0.000 0.000 0.235 293 R C 0.460 176.804 176.300 0.074 0.000 0.799 293 R CA 1.830 57.970 56.100 0.067 0.000 1.783 293 R CB -1.117 29.207 30.300 0.040 0.000 1.344 293 R HN 0.625 nan 8.270 nan 0.000 0.587 294 Q N 0.304 120.140 119.800 0.059 0.000 2.340 294 Q HA 0.591 4.930 4.340 -0.000 0.000 0.276 294 Q C -1.576 174.452 176.000 0.048 0.000 1.048 294 Q CA -0.680 55.160 55.803 0.060 0.000 0.832 294 Q CB 1.909 30.669 28.738 0.037 0.000 1.373 294 Q HN 0.261 nan 8.270 nan 0.000 0.409 295 M N 2.430 122.072 119.600 0.071 0.000 2.393 295 M HA 0.466 4.946 4.480 -0.000 0.000 0.316 295 M C -1.391 174.827 176.300 -0.136 0.000 1.087 295 M CA -0.663 54.642 55.300 0.009 0.000 0.937 295 M CB 1.850 34.529 32.600 0.131 0.000 1.668 295 M HN 0.506 nan 8.290 nan 0.000 0.438 296 D N 2.336 122.542 120.400 -0.323 0.000 2.342 296 D HA 0.654 5.294 4.640 -0.000 0.000 0.243 296 D C -1.400 174.544 176.300 -0.595 0.000 1.019 296 D CA 0.035 53.869 54.000 -0.277 0.000 0.864 296 D CB 2.182 42.910 40.800 -0.121 0.000 1.315 296 D HN 0.281 nan 8.370 nan 0.000 0.468 297 F N 0.430 120.448 119.950 0.113 0.000 2.591 297 F HA 0.310 4.837 4.527 -0.000 0.000 0.309 297 F C 0.221 176.059 175.800 0.064 0.000 1.098 297 F CA -0.870 57.185 58.000 0.092 0.000 0.937 297 F CB 2.221 41.243 39.000 0.037 0.000 1.250 297 F HN 0.237 nan 8.300 nan 0.000 0.447 298 E N 1.088 121.424 120.200 0.226 0.000 2.423 298 E HA 0.806 5.156 4.350 -0.000 0.000 0.280 298 E C -1.739 174.938 176.600 0.128 0.000 1.030 298 E CA -1.476 55.012 56.400 0.147 0.000 0.812 298 E CB 1.910 31.670 29.700 0.100 0.000 1.313 298 E HN 0.698 nan 8.360 nan 0.000 0.456 299 A N 1.894 124.780 122.820 0.110 0.000 2.407 299 A HA 0.494 4.814 4.320 -0.000 0.000 0.248 299 A C -1.962 175.670 177.584 0.080 0.000 1.082 299 A CA -1.020 51.081 52.037 0.107 0.000 0.785 299 A CB -0.306 18.763 19.000 0.116 0.000 1.020 299 A HN 0.551 nan 8.150 nan 0.000 0.489 300 P HA 0.160 nan 4.420 nan 0.000 0.274 300 P C -1.120 176.168 177.300 -0.019 0.000 1.237 300 P CA -0.204 62.856 63.100 -0.066 0.000 0.793 300 P CB 0.806 32.370 31.700 -0.225 0.000 0.977 301 D N 0.950 121.370 120.400 0.033 0.000 2.472 301 D HA 0.121 4.761 4.640 -0.000 0.000 0.234 301 D C 0.442 176.817 176.300 0.125 0.000 1.088 301 D CA -0.591 53.498 54.000 0.148 0.000 0.882 301 D CB 0.115 41.056 40.800 0.236 0.000 1.037 301 D HN 0.183 nan 8.370 nan 0.000 0.520 302 Y N 1.459 121.853 120.300 0.158 0.000 2.421 302 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 302 Y C 2.186 178.137 175.900 0.085 0.000 1.136 302 Y CA 0.697 58.873 58.100 0.128 0.000 1.255 302 Y CB 0.351 38.860 38.460 0.082 0.000 0.991 302 Y HN 0.388 nan 8.280 nan 0.000 0.552 303 E N 0.165 120.472 120.200 0.177 0.000 2.046 303 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 303 E C 2.113 178.697 176.600 -0.027 0.000 0.982 303 E CA 0.947 57.391 56.400 0.073 0.000 0.800 303 E CB -0.189 29.544 29.700 0.054 0.000 0.756 303 E HN 0.472 nan 8.360 nan 0.000 0.449 304 R N -0.697 119.744 120.500 -0.098 0.000 2.193 304 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 304 R C 0.294 176.145 176.300 -0.748 0.000 1.055 304 R CA 0.431 56.282 56.100 -0.415 0.000 0.995 304 R CB 0.147 30.144 30.300 -0.504 0.000 0.893 304 R HN 0.011 nan 8.270 nan 0.000 0.459 305 F N 0.757 120.712 119.950 0.008 0.000 2.531 305 F HA 0.297 4.824 4.527 -0.000 0.000 0.333 305 F C -1.629 174.170 175.800 -0.003 0.000 1.292 305 F CA -2.335 55.661 58.000 -0.007 0.000 1.184 305 F CB 1.598 40.576 39.000 -0.036 0.000 1.426 305 F HN -0.165 nan 8.300 nan 0.000 0.559 306 P HA -0.236 nan 4.420 nan 0.000 0.223 306 P C 1.476 178.831 177.300 0.092 0.000 1.144 306 P CA 1.304 64.456 63.100 0.087 0.000 0.783 306 P CB 0.294 32.007 31.700 0.022 0.000 0.771 307 A N 0.247 123.118 122.820 0.084 0.000 1.978 307 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 307 A C 2.379 180.015 177.584 0.086 0.000 1.170 307 A CA 1.175 53.250 52.037 0.062 0.000 0.636 307 A CB -1.462 17.567 19.000 0.050 0.000 0.810 307 A HN 0.169 nan 8.150 nan 0.000 0.448 308 L N -0.999 120.298 121.223 0.123 0.000 2.056 308 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 308 L C 2.742 179.761 176.870 0.248 0.000 1.078 308 L CA 1.752 56.686 54.840 0.157 0.000 0.749 308 L CB -0.932 41.154 42.059 0.046 0.000 0.901 308 L HN 0.335 nan 8.230 nan 0.000 0.433 309 T N 0.278 114.991 114.554 0.266 0.000 2.777 309 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 309 T C 2.016 176.759 174.700 0.072 0.000 1.040 309 T CA 0.992 63.193 62.100 0.168 0.000 1.141 309 T CB -0.177 68.774 68.868 0.138 0.000 0.868 309 T HN 0.173 nan 8.240 nan 0.000 0.444 310 L N 0.840 122.100 121.223 0.062 0.000 2.042 310 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 310 L C 3.088 179.965 176.870 0.011 0.000 1.076 310 L CA 1.369 56.225 54.840 0.026 0.000 0.749 310 L CB -0.772 41.301 42.059 0.023 0.000 0.893 310 L HN 0.256 nan 8.230 nan 0.000 0.432 311 A N -0.352 122.482 122.820 0.023 0.000 1.877 311 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 311 A C 2.342 179.902 177.584 -0.040 0.000 1.186 311 A CA 1.626 53.662 52.037 -0.001 0.000 0.620 311 A CB -0.412 18.598 19.000 0.017 0.000 0.822 311 A HN 0.263 nan 8.150 nan 0.000 0.443 312 M N -0.310 119.278 119.600 -0.019 0.000 2.080 312 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 312 M C 2.004 178.246 176.300 -0.097 0.000 1.068 312 M CA 1.840 57.100 55.300 -0.066 0.000 1.109 312 M CB -1.460 31.122 32.600 -0.032 0.000 1.342 312 M HN 0.559 nan 8.290 nan 0.000 0.405 313 E N -0.486 119.678 120.200 -0.061 0.000 2.110 313 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 313 E C 2.112 178.666 176.600 -0.075 0.000 0.988 313 E CA 1.412 57.774 56.400 -0.063 0.000 0.804 313 E CB -0.100 29.578 29.700 -0.037 0.000 0.745 313 E HN 0.406 nan 8.360 nan 0.000 0.458 314 S N 0.977 116.637 115.700 -0.066 0.000 2.368 314 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 314 S C 2.061 176.597 174.600 -0.107 0.000 1.030 314 S CA 0.849 59.011 58.200 -0.064 0.000 0.999 314 S CB -0.171 63.006 63.200 -0.039 0.000 0.844 314 S HN 0.202 nan 8.310 nan 0.000 0.459 315 I N 1.392 121.857 120.570 -0.175 0.000 2.179 315 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 315 I C 2.390 178.307 176.117 -0.334 0.000 1.088 315 I CA 1.211 62.313 61.300 -0.329 0.000 1.357 315 I CB -0.346 37.324 38.000 -0.550 0.000 1.051 315 I HN 0.228 nan 8.210 nan 0.000 0.409 316 K N 0.601 120.847 120.400 -0.256 0.000 2.044 316 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 316 K C 2.260 178.788 176.600 -0.120 0.000 1.049 316 K CA 1.957 58.134 56.287 -0.184 0.000 0.927 316 K CB -0.253 32.171 32.500 -0.126 0.000 0.713 316 K HN 0.212 nan 8.250 nan 0.000 0.443 317 S N -0.055 115.587 115.700 -0.097 0.000 2.406 317 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 317 S C 1.210 175.778 174.600 -0.054 0.000 1.020 317 S CA 0.660 58.821 58.200 -0.065 0.000 0.965 317 S CB -0.320 62.847 63.200 -0.056 0.000 0.798 317 S HN 0.639 nan 8.310 nan 0.000 0.488 318 G N 0.980 109.741 108.800 -0.064 0.000 2.552 318 G HA2 0.092 4.052 3.960 -0.000 0.000 0.265 318 G HA3 0.092 4.052 3.960 -0.000 0.000 0.265 318 G C 0.627 175.523 174.900 -0.007 0.000 1.234 318 G CA -0.361 44.728 45.100 -0.019 0.000 0.944 318 G HN 1.493 nan 8.290 nan 0.000 0.568 319 G N -1.209 107.599 108.800 0.013 0.000 2.596 319 G HA2 0.152 4.112 3.960 -0.000 0.000 0.295 319 G HA3 0.152 4.112 3.960 -0.000 0.000 0.295 319 G C 1.507 176.396 174.900 -0.017 0.000 1.240 319 G CA 2.543 47.637 45.100 -0.009 0.000 0.985 319 G HN 2.566 nan 8.290 nan 0.000 0.555 320 A N -0.633 122.158 122.820 -0.049 0.000 2.251 320 A HA 0.409 4.729 4.320 -0.000 0.000 0.209 320 A C 2.233 179.790 177.584 -0.045 0.000 1.187 320 A CA 1.583 53.587 52.037 -0.055 0.000 0.823 320 A CB -0.166 18.778 19.000 -0.093 0.000 0.846 320 A HN 0.573 nan 8.150 nan 0.000 0.486 321 R N 0.821 121.295 120.500 -0.043 0.000 2.094 321 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 321 R C -0.864 175.432 176.300 -0.006 0.000 1.137 321 R CA 2.398 58.480 56.100 -0.030 0.000 0.943 321 R CB -1.718 28.560 30.300 -0.036 0.000 0.850 321 R HN 0.374 nan 8.270 nan 0.000 0.433 322 P HA -0.133 nan 4.420 nan 0.000 0.215 322 P C 0.764 178.074 177.300 0.016 0.000 1.153 322 P CA 2.001 65.110 63.100 0.015 0.000 0.853 322 P CB -0.081 31.645 31.700 0.043 0.000 0.788 323 A N -0.749 122.077 122.820 0.010 0.000 1.902 323 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 323 A C 2.318 179.931 177.584 0.047 0.000 1.181 323 A CA 1.759 53.805 52.037 0.016 0.000 0.623 323 A CB -1.699 17.302 19.000 0.002 0.000 0.818 323 A HN 0.023 nan 8.150 nan 0.000 0.443 324 V N -0.165 119.784 119.914 0.058 0.000 2.343 324 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 324 V C 2.580 178.720 176.094 0.077 0.000 1.051 324 V CA 2.241 64.605 62.300 0.107 0.000 1.036 324 V CB -0.686 31.203 31.823 0.109 0.000 0.654 324 V HN 0.718 nan 8.190 nan 0.000 0.451 325 M N 0.591 120.219 119.600 0.046 0.000 2.086 325 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 325 M C 2.127 178.446 176.300 0.031 0.000 1.067 325 M CA 2.601 57.921 55.300 0.033 0.000 1.116 325 M CB -0.401 32.211 32.600 0.020 0.000 1.348 325 M HN 0.487 nan 8.290 nan 0.000 0.407 326 N N 0.349 119.068 118.700 0.031 0.000 2.084 326 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 326 N C 1.622 177.152 175.510 0.032 0.000 1.030 326 N CA 2.214 55.280 53.050 0.028 0.000 0.849 326 N CB -0.259 38.243 38.487 0.025 0.000 1.012 326 N HN 0.438 nan 8.380 nan 0.000 0.423 327 A N 0.293 123.138 122.820 0.042 0.000 1.877 327 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 327 A C 2.362 179.966 177.584 0.033 0.000 1.186 327 A CA 1.941 54.003 52.037 0.043 0.000 0.620 327 A CB -1.357 17.678 19.000 0.058 0.000 0.822 327 A HN 0.472 nan 8.150 nan 0.000 0.443 328 A N 0.144 122.986 122.820 0.037 0.000 1.933 328 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 328 A C 1.952 179.545 177.584 0.015 0.000 1.175 328 A CA 2.154 54.206 52.037 0.025 0.000 0.628 328 A CB -0.777 18.242 19.000 0.032 0.000 0.814 328 A HN 0.634 nan 8.150 nan 0.000 0.444 329 N N -0.205 118.504 118.700 0.015 0.000 2.166 329 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 329 N C 1.671 177.192 175.510 0.018 0.000 1.019 329 N CA 1.591 54.646 53.050 0.008 0.000 0.856 329 N CB -0.168 38.324 38.487 0.008 0.000 0.993 329 N HN 0.450 nan 8.380 nan 0.000 0.426 330 E N 0.239 120.453 120.200 0.023 0.000 2.058 330 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 330 E C 1.923 178.539 176.600 0.028 0.000 0.997 330 E CA 0.838 57.254 56.400 0.027 0.000 0.801 330 E CB -0.208 29.507 29.700 0.025 0.000 0.746 330 E HN 0.456 nan 8.360 nan 0.000 0.450 331 I N 0.968 121.550 120.570 0.021 0.000 2.202 331 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 331 I C 2.511 178.645 176.117 0.028 0.000 1.091 331 I CA 1.030 62.341 61.300 0.018 0.000 1.368 331 I CB -1.454 36.548 38.000 0.004 0.000 1.058 331 I HN -0.047 nan 8.210 nan 0.000 0.410 332 A N 0.712 123.546 122.820 0.024 0.000 1.883 332 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 332 A C 2.552 180.179 177.584 0.072 0.000 1.186 332 A CA 1.909 53.964 52.037 0.029 0.000 0.624 332 A CB -1.017 17.980 19.000 -0.005 0.000 0.822 332 A HN 0.240 nan 8.150 nan 0.000 0.444 333 V N -0.132 119.824 119.914 0.071 0.000 2.295 333 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 333 V C 3.073 179.267 176.094 0.167 0.000 1.049 333 V CA 2.031 64.412 62.300 0.136 0.000 1.024 333 V CB -1.267 30.616 31.823 0.101 0.000 0.648 333 V HN 0.630 nan 8.190 nan 0.000 0.447 334 A N -0.112 122.766 122.820 0.096 0.000 1.940 334 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 334 A C 2.415 180.039 177.584 0.066 0.000 1.176 334 A CA 2.167 54.245 52.037 0.068 0.000 0.631 334 A CB -0.758 18.265 19.000 0.039 0.000 0.814 334 A HN 0.587 nan 8.150 nan 0.000 0.446 335 A N -1.056 121.812 122.820 0.080 0.000 1.902 335 A HA -0.017 4.302 4.320 -0.000 0.000 0.217 335 A C 2.031 179.684 177.584 0.115 0.000 1.181 335 A CA 1.637 53.719 52.037 0.075 0.000 0.623 335 A CB -0.715 18.326 19.000 0.069 0.000 0.818 335 A HN 0.721 nan 8.150 nan 0.000 0.443 336 F N 0.796 120.761 119.950 0.026 0.000 2.075 336 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 336 F C 1.870 177.708 175.800 0.063 0.000 1.113 336 F CA 1.701 59.731 58.000 0.051 0.000 1.218 336 F CB -0.552 38.489 39.000 0.068 0.000 0.984 336 F HN 0.133 nan 8.300 nan 0.000 0.472 337 L N -0.005 121.138 121.223 -0.134 0.000 2.127 337 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 337 L C 1.774 178.539 176.870 -0.176 0.000 1.089 337 L CA 1.766 56.470 54.840 -0.228 0.000 0.757 337 L CB -0.761 41.277 42.059 -0.035 0.000 0.899 337 L HN 0.148 nan 8.230 nan 0.000 0.434 338 D N 0.333 120.679 120.400 -0.090 0.000 2.349 338 D HA -0.060 4.580 4.640 -0.000 0.000 0.224 338 D C 0.373 176.632 176.300 -0.069 0.000 1.029 338 D CA 0.123 54.087 54.000 -0.060 0.000 0.879 338 D CB 0.132 40.919 40.800 -0.021 0.000 0.906 338 D HN 0.079 nan 8.370 nan 0.000 0.528 339 K N -0.576 119.755 120.400 -0.115 0.000 3.125 339 K HA -0.211 4.109 4.320 -0.000 0.000 0.268 339 K C 0.658 177.252 176.600 -0.010 0.000 1.078 339 K CA 0.480 56.716 56.287 -0.084 0.000 0.775 339 K CB -1.106 31.345 32.500 -0.083 0.000 1.253 339 K HN 0.250 nan 8.250 nan 0.000 0.486 340 K N 0.106 120.519 120.400 0.022 0.000 2.354 340 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 340 K C 1.073 177.710 176.600 0.062 0.000 1.045 340 K CA 0.762 57.070 56.287 0.034 0.000 1.026 340 K CB 0.314 32.830 32.500 0.026 0.000 0.866 340 K HN 0.450 nan 8.250 nan 0.000 0.530 341 I N -4.092 116.547 120.570 0.116 0.000 3.191 341 I HA 0.533 4.702 4.170 -0.000 0.000 0.313 341 I C -0.167 176.101 176.117 0.252 0.000 1.193 341 I CA -1.452 59.931 61.300 0.138 0.000 0.968 341 I CB 1.582 39.647 38.000 0.109 0.000 1.262 341 I HN -0.184 nan 8.210 nan 0.000 0.456 342 G N 0.363 109.275 108.800 0.187 0.000 2.528 342 G HA2 0.294 4.254 3.960 -0.000 0.000 0.289 342 G HA3 0.294 4.254 3.960 -0.000 0.000 0.289 342 G C -0.101 174.872 174.900 0.122 0.000 1.192 342 G CA -0.443 44.795 45.100 0.231 0.000 0.921 342 G HN 0.752 nan 8.290 nan 0.000 0.512 343 F N 0.292 120.134 119.950 -0.180 0.000 2.095 343 F HA -0.102 4.424 4.527 -0.000 0.000 0.298 343 F C 2.318 177.875 175.800 -0.404 0.000 1.104 343 F CA 1.544 59.106 58.000 -0.730 0.000 1.232 343 F CB -0.016 38.653 39.000 -0.553 0.000 0.987 343 F HN 0.202 nan 8.300 nan 0.000 0.475 344 L N -0.228 120.877 121.223 -0.196 0.000 2.465 344 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 344 L C 1.507 178.256 176.870 -0.201 0.000 1.145 344 L CA 0.576 55.277 54.840 -0.232 0.000 0.834 344 L CB -0.717 41.291 42.059 -0.085 0.000 0.944 344 L HN 0.088 nan 8.230 nan 0.000 0.451 345 D N 0.343 120.650 120.400 -0.154 0.000 2.317 345 D HA -0.054 4.586 4.640 -0.000 0.000 0.211 345 D C 2.209 178.437 176.300 -0.120 0.000 0.966 345 D CA 0.792 54.736 54.000 -0.093 0.000 0.876 345 D CB 0.261 41.046 40.800 -0.025 0.000 0.927 345 D HN 0.342 nan 8.370 nan 0.000 0.519 346 I N 1.472 121.912 120.570 -0.218 0.000 2.099 346 I HA -0.290 3.880 4.170 -0.000 0.000 0.239 346 I C 2.535 178.563 176.117 -0.148 0.000 1.066 346 I CA 1.339 62.522 61.300 -0.196 0.000 1.324 346 I CB -0.291 37.511 38.000 -0.332 0.000 1.037 346 I HN -0.066 nan 8.210 nan 0.000 0.401 347 A N 0.435 123.145 122.820 -0.184 0.000 2.019 347 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 347 A C 2.285 179.827 177.584 -0.070 0.000 1.164 347 A CA 1.526 53.496 52.037 -0.111 0.000 0.644 347 A CB -0.442 18.492 19.000 -0.111 0.000 0.805 347 A HN 0.363 nan 8.150 nan 0.000 0.449 348 K N -0.441 119.913 120.400 -0.076 0.000 2.057 348 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 348 K C 1.727 178.310 176.600 -0.029 0.000 1.050 348 K CA 1.198 57.458 56.287 -0.045 0.000 0.935 348 K CB -0.250 32.224 32.500 -0.044 0.000 0.715 348 K HN 0.362 nan 8.250 nan 0.000 0.439 349 I N 1.077 121.626 120.570 -0.034 0.000 2.226 349 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 349 I C 2.337 178.448 176.117 -0.010 0.000 1.100 349 I CA 1.235 62.523 61.300 -0.021 0.000 1.374 349 I CB -0.933 37.055 38.000 -0.020 0.000 1.057 349 I HN -0.073 nan 8.210 nan 0.000 0.413 350 V N 0.741 120.646 119.914 -0.016 0.000 2.295 350 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 350 V C 2.583 178.684 176.094 0.011 0.000 1.049 350 V CA 1.948 64.248 62.300 -0.001 0.000 1.024 350 V CB -0.642 31.175 31.823 -0.010 0.000 0.648 350 V HN 0.444 nan 8.190 nan 0.000 0.447 351 E N 0.189 120.390 120.200 0.003 0.000 2.058 351 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 351 E C 2.322 178.938 176.600 0.026 0.000 0.997 351 E CA 1.558 57.965 56.400 0.011 0.000 0.801 351 E CB -0.053 29.648 29.700 0.003 0.000 0.746 351 E HN 0.568 nan 8.360 nan 0.000 0.450 352 K N -0.382 120.032 120.400 0.023 0.000 2.063 352 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 352 K C 2.241 178.884 176.600 0.072 0.000 1.048 352 K CA 1.864 58.175 56.287 0.040 0.000 0.928 352 K CB -0.196 32.316 32.500 0.019 0.000 0.713 352 K HN 0.143 nan 8.250 nan 0.000 0.442 353 T N 2.008 116.596 114.554 0.057 0.000 2.746 353 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 353 T C 1.849 176.633 174.700 0.140 0.000 1.039 353 T CA 1.017 63.172 62.100 0.093 0.000 1.142 353 T CB -0.195 68.712 68.868 0.065 0.000 0.866 353 T HN 0.116 nan 8.240 nan 0.000 0.444 354 L N 0.846 122.122 121.223 0.089 0.000 2.131 354 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 354 L C 2.311 179.217 176.870 0.061 0.000 1.092 354 L CA 1.084 55.964 54.840 0.067 0.000 0.759 354 L CB -0.445 41.634 42.059 0.033 0.000 0.903 354 L HN 0.211 nan 8.230 nan 0.000 0.435 355 D N -1.905 118.540 120.400 0.075 0.000 2.183 355 D HA -0.154 4.486 4.640 -0.000 0.000 0.205 355 D C 2.022 178.377 176.300 0.090 0.000 0.962 355 D CA 0.911 54.948 54.000 0.062 0.000 0.849 355 D CB -0.037 40.796 40.800 0.055 0.000 0.978 355 D HN 0.334 nan 8.370 nan 0.000 0.488 356 H N -0.856 118.246 119.070 0.054 0.000 2.415 356 H HA -0.085 4.471 4.556 -0.000 0.000 0.297 356 H C -0.227 175.185 175.328 0.140 0.000 1.048 356 H CA 0.649 56.742 56.048 0.076 0.000 1.365 356 H CB 0.255 30.059 29.762 0.069 0.000 1.421 356 H HN 0.053 nan 8.280 nan 0.000 0.533 357 Y N 1.999 122.407 120.300 0.180 0.000 2.402 357 Y HA 0.279 4.829 4.550 -0.000 0.000 0.332 357 Y C -0.567 175.361 175.900 0.046 0.000 0.960 357 Y CA -0.940 57.233 58.100 0.121 0.000 1.228 357 Y CB 0.738 39.276 38.460 0.131 0.000 1.120 357 Y HN 0.019 nan 8.280 nan 0.000 0.491 358 T N 6.014 120.370 114.554 -0.329 0.000 3.401 358 T HA 0.414 4.764 4.350 -0.000 0.000 0.341 358 T C -2.523 171.938 174.700 -0.397 0.000 1.674 358 T CA -1.431 60.465 62.100 -0.341 0.000 1.600 358 T CB 0.255 69.029 68.868 -0.156 0.000 0.974 358 T HN 0.475 nan 8.240 nan 0.000 0.672 359 P HA 0.520 nan 4.420 nan 0.000 0.274 359 P C 0.120 177.301 177.300 -0.198 0.000 1.260 359 P CA -0.518 62.352 63.100 -0.382 0.000 0.793 359 P CB 0.549 31.986 31.700 -0.437 0.000 1.048 360 A N 0.543 123.297 122.820 -0.110 0.000 2.346 360 A HA 0.328 4.648 4.320 -0.000 0.000 0.252 360 A C 0.417 177.963 177.584 -0.063 0.000 1.089 360 A CA -0.189 51.806 52.037 -0.071 0.000 0.797 360 A CB -0.783 18.192 19.000 -0.041 0.000 1.047 360 A HN 0.560 nan 8.150 nan 0.000 0.494 361 T N 3.163 117.688 114.554 -0.047 0.000 2.934 361 T HA 0.313 4.663 4.350 -0.000 0.000 0.306 361 T C -2.206 172.472 174.700 -0.036 0.000 1.042 361 T CA 0.083 62.160 62.100 -0.038 0.000 1.145 361 T CB -0.177 68.677 68.868 -0.023 0.000 0.982 361 T HN 0.471 nan 8.240 nan 0.000 0.544 362 P HA 0.155 nan 4.420 nan 0.000 0.268 362 P C 0.326 177.598 177.300 -0.047 0.000 1.205 362 P CA -0.254 62.816 63.100 -0.050 0.000 0.771 362 P CB 0.609 32.266 31.700 -0.073 0.000 0.858 363 S N 0.075 115.750 115.700 -0.042 0.000 2.540 363 S HA 0.281 4.750 4.470 -0.000 0.000 0.222 363 S C 0.415 174.989 174.600 -0.043 0.000 1.008 363 S CA 0.174 58.353 58.200 -0.036 0.000 0.939 363 S CB -0.204 62.983 63.200 -0.022 0.000 0.865 363 S HN 0.533 nan 8.310 nan 0.000 0.499 364 S N -0.252 115.413 115.700 -0.059 0.000 2.615 364 S HA 0.556 5.026 4.470 -0.000 0.000 0.269 364 S C 0.293 174.816 174.600 -0.128 0.000 1.161 364 S CA -0.909 57.250 58.200 -0.069 0.000 0.817 364 S CB 0.263 63.442 63.200 -0.035 0.000 1.131 364 S HN 0.094 nan 8.310 nan 0.000 0.467 365 L N 0.709 121.832 121.223 -0.166 0.000 2.131 365 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 365 L C 2.311 178.942 176.870 -0.398 0.000 1.092 365 L CA 1.468 56.087 54.840 -0.368 0.000 0.759 365 L CB -0.665 41.191 42.059 -0.338 0.000 0.903 365 L HN 0.724 nan 8.230 nan 0.000 0.435 366 E N 0.109 120.264 120.200 -0.074 0.000 2.118 366 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 366 E C 1.784 178.414 176.600 0.050 0.000 0.992 366 E CA 1.160 57.621 56.400 0.103 0.000 0.804 366 E CB -0.256 29.502 29.700 0.096 0.000 0.741 366 E HN 0.399 nan 8.360 nan 0.000 0.458 367 D N -0.407 119.977 120.400 -0.026 0.000 2.144 367 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 367 D C 1.986 178.266 176.300 -0.033 0.000 0.978 367 D CA 0.699 54.692 54.000 -0.011 0.000 0.833 367 D CB -0.192 40.592 40.800 -0.027 0.000 0.961 367 D HN 0.040 nan 8.370 nan 0.000 0.470 368 V N 0.817 120.641 119.914 -0.150 0.000 2.287 368 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 368 V C 2.261 178.303 176.094 -0.086 0.000 1.053 368 V CA 1.431 63.620 62.300 -0.185 0.000 1.027 368 V CB -0.752 30.855 31.823 -0.360 0.000 0.646 368 V HN 0.150 nan 8.190 nan 0.000 0.447 369 F N 0.547 120.501 119.950 0.007 0.000 2.126 369 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 369 F C 2.523 178.334 175.800 0.018 0.000 1.096 369 F CA 1.120 59.124 58.000 0.006 0.000 1.255 369 F CB -0.566 38.433 39.000 -0.002 0.000 0.997 369 F HN 0.139 nan 8.300 nan 0.000 0.479 370 A N 0.581 123.526 122.820 0.209 0.000 1.902 370 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 370 A C 2.137 179.806 177.584 0.141 0.000 1.181 370 A CA 1.487 53.609 52.037 0.141 0.000 0.623 370 A CB -1.005 18.063 19.000 0.114 0.000 0.818 370 A HN 0.400 nan 8.150 nan 0.000 0.443 371 I N -0.471 120.189 120.570 0.150 0.000 2.226 371 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 371 I C 2.279 178.512 176.117 0.192 0.000 1.100 371 I CA 1.915 63.349 61.300 0.223 0.000 1.374 371 I CB -0.431 37.654 38.000 0.141 0.000 1.057 371 I HN 0.419 nan 8.210 nan 0.000 0.413 372 D N 0.973 121.453 120.400 0.133 0.000 2.097 372 D HA -0.256 4.384 4.640 -0.000 0.000 0.195 372 D C 1.910 178.254 176.300 0.074 0.000 0.989 372 D CA 1.724 55.789 54.000 0.109 0.000 0.827 372 D CB -0.061 40.816 40.800 0.128 0.000 0.966 372 D HN 0.200 nan 8.370 nan 0.000 0.456 373 N N -0.012 118.732 118.700 0.073 0.000 2.043 373 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 373 N C 1.670 177.156 175.510 -0.040 0.000 1.037 373 N CA 1.694 54.757 53.050 0.022 0.000 0.851 373 N CB -0.219 38.286 38.487 0.031 0.000 1.027 373 N HN 0.064 nan 8.380 nan 0.000 0.422 374 E N 0.005 120.162 120.200 -0.072 0.000 2.077 374 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 374 E C 1.843 178.206 176.600 -0.396 0.000 0.989 374 E CA 1.402 57.642 56.400 -0.266 0.000 0.800 374 E CB -0.725 28.752 29.700 -0.372 0.000 0.746 374 E HN 0.463 nan 8.360 nan 0.000 0.452 375 A N 0.698 123.376 122.820 -0.237 0.000 1.908 375 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 375 A C 2.228 179.767 177.584 -0.075 0.000 1.181 375 A CA 1.870 53.851 52.037 -0.093 0.000 0.627 375 A CB -0.539 18.545 19.000 0.140 0.000 0.818 375 A HN 0.214 nan 8.150 nan 0.000 0.445 376 R N -0.663 119.807 120.500 -0.050 0.000 2.081 376 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 376 R C 2.014 178.275 176.300 -0.064 0.000 1.131 376 R CA 1.694 57.771 56.100 -0.037 0.000 0.960 376 R CB -0.457 29.832 30.300 -0.019 0.000 0.856 376 R HN 0.597 nan 8.270 nan 0.000 0.436 377 I N 0.662 121.174 120.570 -0.096 0.000 2.252 377 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 377 I C 2.412 178.456 176.117 -0.122 0.000 1.102 377 I CA 1.150 62.390 61.300 -0.100 0.000 1.385 377 I CB -0.275 37.660 38.000 -0.109 0.000 1.064 377 I HN 0.215 nan 8.210 nan 0.000 0.414 378 Q N 0.656 120.352 119.800 -0.173 0.000 2.079 378 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 378 Q C 2.479 178.398 176.000 -0.136 0.000 0.974 378 Q CA 1.767 57.459 55.803 -0.186 0.000 0.840 378 Q CB -0.364 28.243 28.738 -0.219 0.000 0.898 378 Q HN 0.561 nan 8.270 nan 0.000 0.430 379 A N 1.375 124.143 122.820 -0.087 0.000 1.877 379 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 379 A C 2.386 179.938 177.584 -0.052 0.000 1.186 379 A CA 1.883 53.889 52.037 -0.052 0.000 0.620 379 A CB -0.726 18.261 19.000 -0.022 0.000 0.822 379 A HN 0.373 nan 8.150 nan 0.000 0.443 380 A N -0.121 122.668 122.820 -0.052 0.000 1.908 380 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 380 A C 2.510 180.064 177.584 -0.050 0.000 1.181 380 A CA 2.246 54.258 52.037 -0.041 0.000 0.627 380 A CB -1.040 17.938 19.000 -0.038 0.000 0.818 380 A HN 1.091 nan 8.150 nan 0.000 0.445 381 A N -0.363 122.413 122.820 -0.073 0.000 1.902 381 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 381 A C 2.175 179.712 177.584 -0.079 0.000 1.181 381 A CA 1.539 53.529 52.037 -0.079 0.000 0.623 381 A CB -0.580 18.355 19.000 -0.110 0.000 0.818 381 A HN 0.477 nan 8.150 nan 0.000 0.443 382 L N -1.111 120.055 121.223 -0.095 0.000 2.093 382 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 382 L C 2.799 179.644 176.870 -0.043 0.000 1.085 382 L CA 1.300 56.093 54.840 -0.078 0.000 0.755 382 L CB -0.453 41.555 42.059 -0.085 0.000 0.904 382 L HN 0.470 nan 8.230 nan 0.000 0.435 383 M N 0.186 119.766 119.600 -0.034 0.000 2.159 383 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 383 M C 1.881 178.175 176.300 -0.010 0.000 1.063 383 M CA 1.940 57.231 55.300 -0.015 0.000 1.110 383 M CB -0.382 32.214 32.600 -0.008 0.000 1.374 383 M HN 0.295 nan 8.290 nan 0.000 0.411 384 E N -1.007 119.183 120.200 -0.018 0.000 2.170 384 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 384 E C 1.938 178.530 176.600 -0.013 0.000 0.981 384 E CA 1.084 57.476 56.400 -0.013 0.000 0.830 384 E CB -0.024 29.666 29.700 -0.017 0.000 0.775 384 E HN 0.485 nan 8.360 nan 0.000 0.470 385 S N 0.572 116.260 115.700 -0.020 0.000 2.399 385 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 385 S C 1.070 175.665 174.600 -0.010 0.000 1.022 385 S CA 0.280 58.470 58.200 -0.017 0.000 0.983 385 S CB -0.132 63.053 63.200 -0.025 0.000 0.803 385 S HN 0.171 nan 8.310 nan 0.000 0.480 386 L N 0.000 121.218 121.223 -0.009 0.000 2.949 386 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 386 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 386 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502