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 2yya_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLVVGNGG REHAIAWKVA QSPLVKELYV AKGNAGIWEI AKRVDISPTD DATA SEQUENCE VEKLAEFAKN EGVDFTIVGP EAPLVEGIVD EFEKRGLKIF GPNKEAAKLE DATA SEQUENCE GSKAFAKTFM KKYGIPTARY EVFTDFEKAK EYVEKVGAPI VVKADGLAAG DATA SEQUENCE KGAVVCETVE KAIETLDRFL NKKIFGKSSE RVVIEEFLEG EEASYIVMIN DATA SEQUENCE GDRYVPLPTS QDHKRLLDED KGPNTGGMGA YSPTPVINEE VEKRIREEIV DATA SEQUENCE ERVIKGLKEE GIYYRGFLYA GLMITKEGPK VLEFNVRLGD PEAQPILMRV DATA SEQUENCE KNDFLETLLN FYEGKDVHIK EDERYALDVV LASRGYPEKP ETGKIIHGLD DATA SEQUENCE YLKSMEDVVV FHAGTKKEGN FTVTSGGRVL NVCAYGKTLK EAKERAYEAI DATA SEQUENCE RYVCFEGMHY RKDIGDKAFK YLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 K N 1.413 121.893 120.400 0.133 0.000 2.559 2 K HA 0.744 5.062 4.320 -0.003 0.000 0.249 2 K C -1.689 175.039 176.600 0.213 0.000 0.958 2 K CA -0.494 55.924 56.287 0.219 0.000 0.901 2 K CB 2.311 34.914 32.500 0.172 0.000 1.124 2 K HN 0.418 nan 8.250 nan 0.000 0.437 3 V N 3.356 123.426 119.914 0.260 0.000 2.919 3 V HA 0.533 4.651 4.120 -0.003 0.000 0.316 3 V C -0.943 175.318 176.094 0.278 0.000 1.077 3 V CA -1.089 61.348 62.300 0.229 0.000 0.977 3 V CB 1.957 33.907 31.823 0.211 0.000 1.039 3 V HN 0.548 nan 8.190 nan 0.000 0.441 4 L N 3.438 124.771 121.223 0.183 0.000 2.409 4 L HA 0.752 5.090 4.340 -0.003 0.000 0.272 4 L C -0.975 175.947 176.870 0.088 0.000 0.980 4 L CA -0.109 54.851 54.840 0.200 0.000 0.826 4 L CB 2.005 44.170 42.059 0.177 0.000 1.268 4 L HN 0.410 nan 8.230 nan 0.000 0.407 5 V N 5.566 125.547 119.914 0.112 0.000 2.435 5 V HA 0.520 4.638 4.120 -0.003 0.000 0.290 5 V C -0.341 175.784 176.094 0.052 0.000 1.030 5 V CA -0.654 61.683 62.300 0.062 0.000 0.881 5 V CB 1.848 33.720 31.823 0.083 0.000 0.983 5 V HN 0.555 nan 8.190 nan 0.000 0.445 6 V N 4.590 124.509 119.914 0.007 0.000 2.370 6 V HA 0.951 5.069 4.120 -0.003 0.000 0.279 6 V C 0.622 176.724 176.094 0.014 0.000 1.029 6 V CA 0.564 62.869 62.300 0.008 0.000 0.870 6 V CB 0.588 32.388 31.823 -0.038 0.000 0.984 6 V HN 1.259 nan 8.190 nan 0.000 0.451 7 G N 4.333 113.148 108.800 0.026 0.000 2.351 7 G HA2 0.024 3.982 3.960 -0.003 0.000 0.353 7 G HA3 0.024 3.982 3.960 -0.003 0.000 0.353 7 G C -0.580 174.330 174.900 0.018 0.000 1.358 7 G CA -0.499 44.611 45.100 0.017 0.000 0.995 7 G HN 0.481 nan 8.290 nan 0.000 0.611 8 N N -0.498 118.202 118.700 0.000 0.000 2.118 8 N HA 0.297 5.035 4.740 -0.003 0.000 0.226 8 N C 0.838 176.319 175.510 -0.049 0.000 1.305 8 N CA 0.628 53.668 53.050 -0.017 0.000 0.890 8 N CB 1.534 40.019 38.487 -0.003 0.000 1.118 8 N HN 0.939 nan 8.380 nan 0.000 0.511 9 G N -0.878 107.898 108.800 -0.040 0.000 2.753 9 G HA2 0.498 4.456 3.960 -0.003 0.000 0.285 9 G HA3 0.498 4.456 3.960 -0.003 0.000 0.285 9 G C 0.907 175.784 174.900 -0.037 0.000 1.344 9 G CA -0.214 44.856 45.100 -0.049 0.000 1.050 9 G HN -0.004 nan 8.290 nan 0.000 0.532 10 G N -0.893 107.875 108.800 -0.053 0.000 2.408 10 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.217 10 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.217 10 G C 1.666 176.454 174.900 -0.187 0.000 1.150 10 G CA 1.061 46.123 45.100 -0.062 0.000 0.776 10 G HN 0.580 nan 8.290 nan 0.000 0.542 11 R N 0.420 120.814 120.500 -0.176 0.000 2.083 11 R HA -0.111 4.227 4.340 -0.003 0.000 0.237 11 R C 2.343 178.523 176.300 -0.201 0.000 1.137 11 R CA 1.919 57.882 56.100 -0.228 0.000 0.951 11 R CB -0.157 30.044 30.300 -0.164 0.000 0.851 11 R HN 0.320 nan 8.270 nan 0.000 0.434 12 E N -1.241 118.902 120.200 -0.096 0.000 2.230 12 E HA -0.111 4.237 4.350 -0.003 0.000 0.192 12 E C 1.637 178.256 176.600 0.032 0.000 0.987 12 E CA 0.980 57.360 56.400 -0.032 0.000 0.841 12 E CB -0.238 29.458 29.700 -0.007 0.000 0.783 12 E HN 0.533 nan 8.360 nan 0.000 0.481 13 H N 0.012 119.024 119.070 -0.097 0.000 2.353 13 H HA -0.183 4.371 4.556 -0.003 0.000 0.298 13 H C 1.957 177.261 175.328 -0.040 0.000 1.103 13 H CA 1.099 57.136 56.048 -0.018 0.000 1.293 13 H CB 0.156 29.959 29.762 0.068 0.000 1.372 13 H HN 0.253 nan 8.280 nan 0.000 0.501 14 A N 1.059 123.611 122.820 -0.447 0.000 1.865 14 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 14 A C 2.492 180.035 177.584 -0.069 0.000 1.191 14 A CA 1.772 53.351 52.037 -0.764 0.000 0.623 14 A CB -0.880 17.450 19.000 -1.116 0.000 0.826 14 A HN 0.489 nan 8.150 nan 0.000 0.444 15 I N -0.380 120.144 120.570 -0.076 0.000 2.208 15 I HA -0.328 3.840 4.170 -0.003 0.000 0.245 15 I C 2.932 179.146 176.117 0.162 0.000 1.097 15 I CA 1.307 62.634 61.300 0.045 0.000 1.363 15 I CB -0.298 37.730 38.000 0.047 0.000 1.051 15 I HN 0.394 nan 8.210 nan 0.000 0.413 16 A N -0.265 122.669 122.820 0.190 0.000 1.898 16 A HA -0.234 4.084 4.320 -0.003 0.000 0.214 16 A C 2.061 179.829 177.584 0.307 0.000 1.183 16 A CA 0.974 53.142 52.037 0.219 0.000 0.622 16 A CB -1.186 17.922 19.000 0.179 0.000 0.824 16 A HN 0.640 nan 8.150 nan 0.000 0.444 17 W N 1.224 122.665 121.300 0.235 0.000 2.290 17 W HA -0.338 4.320 4.660 -0.003 0.000 0.323 17 W C 2.035 178.641 176.519 0.144 0.000 1.260 17 W CA 2.899 60.380 57.345 0.226 0.000 1.266 17 W CB -0.007 29.662 29.460 0.347 0.000 1.149 17 W HN 0.214 nan 8.180 nan 0.000 0.482 18 K N 0.285 120.786 120.400 0.168 0.000 2.031 18 K HA -0.105 4.213 4.320 -0.003 0.000 0.205 18 K C 1.942 178.533 176.600 -0.015 0.000 1.049 18 K CA 2.020 58.235 56.287 -0.120 0.000 0.939 18 K CB -1.143 31.357 32.500 0.001 0.000 0.717 18 K HN 0.184 nan 8.250 nan 0.000 0.438 19 V N 1.304 121.289 119.914 0.119 0.000 2.278 19 V HA -0.303 3.815 4.120 -0.003 0.000 0.251 19 V C 2.235 178.355 176.094 0.044 0.000 1.062 19 V CA 2.223 64.594 62.300 0.120 0.000 1.038 19 V CB -0.949 30.967 31.823 0.155 0.000 0.646 19 V HN 0.461 nan 8.190 nan 0.000 0.447 20 A N -1.560 121.274 122.820 0.024 0.000 2.225 20 A HA -0.221 4.097 4.320 -0.003 0.000 0.215 20 A C 2.091 179.638 177.584 -0.063 0.000 1.164 20 A CA 1.466 53.504 52.037 0.002 0.000 0.710 20 A CB -0.390 18.627 19.000 0.029 0.000 0.780 20 A HN 0.680 nan 8.150 nan 0.000 0.473 21 Q N -0.578 119.150 119.800 -0.119 0.000 2.376 21 Q HA 0.061 4.399 4.340 -0.003 0.000 0.206 21 Q C 0.824 176.774 176.000 -0.083 0.000 0.921 21 Q CA 0.278 55.988 55.803 -0.154 0.000 0.911 21 Q CB 0.189 28.762 28.738 -0.275 0.000 1.032 21 Q HN 0.542 nan 8.270 nan 0.000 0.510 22 S N 1.584 117.258 115.700 -0.043 0.000 2.516 22 S HA 0.076 4.544 4.470 -0.003 0.000 0.282 22 S C -1.972 172.617 174.600 -0.018 0.000 1.286 22 S CA -1.335 56.852 58.200 -0.022 0.000 1.066 22 S CB 0.732 63.930 63.200 -0.004 0.000 0.884 22 S HN -0.013 nan 8.310 nan 0.000 0.491 23 P HA 0.053 nan 4.420 nan 0.000 0.239 23 P C 0.727 178.022 177.300 -0.008 0.000 1.184 23 P CA 0.513 63.605 63.100 -0.014 0.000 0.760 23 P CB 0.010 31.700 31.700 -0.016 0.000 0.884 24 L N -1.944 119.275 121.223 -0.008 0.000 2.270 24 L HA 0.054 4.392 4.340 -0.003 0.000 0.210 24 L C 1.235 178.111 176.870 0.010 0.000 1.104 24 L CA 0.290 55.126 54.840 -0.005 0.000 0.804 24 L CB -0.563 41.485 42.059 -0.019 0.000 0.937 24 L HN -0.103 nan 8.230 nan 0.000 0.450 25 V N 1.487 121.415 119.914 0.022 0.000 2.583 25 V HA 0.113 4.231 4.120 -0.003 0.000 0.287 25 V C 0.839 176.954 176.094 0.035 0.000 1.051 25 V CA -0.055 62.271 62.300 0.045 0.000 1.010 25 V CB 1.242 33.105 31.823 0.067 0.000 0.988 25 V HN 0.253 nan 8.190 nan 0.000 0.478 26 K N 4.151 124.578 120.400 0.045 0.000 2.391 26 K HA 0.361 4.679 4.320 -0.003 0.000 0.197 26 K C -0.164 176.455 176.600 0.033 0.000 1.087 26 K CA 0.181 56.488 56.287 0.033 0.000 1.012 26 K CB 1.217 33.736 32.500 0.031 0.000 0.925 26 K HN 0.726 nan 8.250 nan 0.000 0.547 27 E N 0.858 121.094 120.200 0.060 0.000 2.304 27 E HA 0.333 4.681 4.350 -0.003 0.000 0.277 27 E C -1.938 174.694 176.600 0.054 0.000 0.898 27 E CA -0.506 55.912 56.400 0.029 0.000 0.764 27 E CB 2.168 31.930 29.700 0.104 0.000 1.216 27 E HN -0.145 nan 8.360 nan 0.000 0.419 28 L N 3.388 124.555 121.223 -0.094 0.000 2.365 28 L HA 0.586 4.924 4.340 -0.003 0.000 0.273 28 L C -1.839 174.950 176.870 -0.135 0.000 1.000 28 L CA -0.494 54.353 54.840 0.012 0.000 0.819 28 L CB 0.856 42.934 42.059 0.032 0.000 1.284 28 L HN 0.545 nan 8.230 nan 0.000 0.418 29 Y N 3.186 123.553 120.300 0.111 0.000 2.499 29 Y HA 0.738 5.286 4.550 -0.003 0.000 0.347 29 Y C -0.509 175.454 175.900 0.105 0.000 0.987 29 Y CA -0.863 57.310 58.100 0.121 0.000 1.044 29 Y CB 2.332 40.907 38.460 0.191 0.000 1.245 29 Y HN 0.403 nan 8.280 nan 0.000 0.461 30 V N 1.683 121.727 119.914 0.217 0.000 2.823 30 V HA 0.867 4.985 4.120 -0.003 0.000 0.312 30 V C -1.101 175.080 176.094 0.146 0.000 1.072 30 V CA -0.737 61.666 62.300 0.171 0.000 0.937 30 V CB 1.871 33.784 31.823 0.151 0.000 1.013 30 V HN 0.849 nan 8.190 nan 0.000 0.430 31 A N 5.217 128.100 122.820 0.106 0.000 3.047 31 A HA 0.768 5.086 4.320 -0.003 0.000 0.337 31 A C 0.248 177.874 177.584 0.070 0.000 1.143 31 A CA -0.152 51.922 52.037 0.062 0.000 0.905 31 A CB -0.077 18.951 19.000 0.047 0.000 1.088 31 A HN 0.910 nan 8.150 nan 0.000 0.488 32 K N -0.597 119.875 120.400 0.119 0.000 2.390 32 K HA 0.075 4.393 4.320 -0.003 0.000 0.207 32 K C 0.804 177.621 176.600 0.361 0.000 2.732 32 K CA 0.684 57.074 56.287 0.171 0.000 1.329 32 K CB -0.920 31.647 32.500 0.112 0.000 2.972 32 K HN 1.929 nan 8.250 nan 0.000 0.314 33 G N 1.925 110.838 108.800 0.188 0.000 2.568 33 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.222 33 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.222 33 G C -1.164 173.612 174.900 -0.206 0.000 1.321 33 G CA 0.232 45.373 45.100 0.068 0.000 0.893 33 G HN 0.790 nan 8.290 nan 0.000 0.569 34 N N -2.239 115.931 118.700 -0.882 0.000 3.046 34 N HA 0.754 5.492 4.740 -0.003 0.000 0.243 34 N C 0.977 175.389 175.510 -1.830 0.000 1.452 34 N CA 0.760 53.141 53.050 -1.116 0.000 0.882 34 N CB 0.915 39.108 38.487 -0.489 0.000 1.425 34 N HN 1.851 nan 8.380 nan 0.000 0.517 35 A N -0.039 121.907 122.820 -1.456 0.000 2.009 35 A HA -0.083 4.235 4.320 -0.003 0.000 0.222 35 A C 1.813 178.984 177.584 -0.687 0.000 1.175 35 A CA 2.468 53.960 52.037 -0.908 0.000 0.651 35 A CB -1.600 17.229 19.000 -0.284 0.000 0.815 35 A HN 0.867 nan 8.150 nan 0.000 0.459 36 G N -0.297 107.947 108.800 -0.927 0.000 2.411 36 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.213 36 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.213 36 G C 1.459 175.823 174.900 -0.893 0.000 1.166 36 G CA 0.835 45.242 45.100 -1.155 0.000 0.802 36 G HN 0.532 nan 8.290 nan 0.000 0.533 37 I N -0.237 119.760 120.570 -0.955 0.000 2.394 37 I HA -0.113 4.055 4.170 -0.003 0.000 0.251 37 I C 2.101 178.079 176.117 -0.232 0.000 1.136 37 I CA 0.459 61.347 61.300 -0.687 0.000 1.425 37 I CB -0.368 37.377 38.000 -0.426 0.000 1.079 37 I HN 0.168 nan 8.210 nan 0.000 0.425 38 W N 1.933 123.096 121.300 -0.229 0.000 2.632 38 W HA -0.067 4.591 4.660 -0.003 0.000 0.248 38 W C 2.028 178.465 176.519 -0.136 0.000 1.259 38 W CA 0.374 57.627 57.345 -0.153 0.000 1.288 38 W CB -1.153 28.235 29.460 -0.121 0.000 1.136 38 W HN 0.332 nan 8.180 nan 0.000 0.640 39 E N 0.053 120.262 120.200 0.014 0.000 2.481 39 E HA -0.034 4.314 4.350 -0.003 0.000 0.195 39 E C 1.816 178.424 176.600 0.013 0.000 1.047 39 E CA 0.624 57.025 56.400 0.001 0.000 0.867 39 E CB -0.010 29.660 29.700 -0.051 0.000 0.858 39 E HN 0.341 nan 8.360 nan 0.000 0.513 40 I N -4.499 116.078 120.570 0.012 0.000 4.442 40 I HA 0.458 4.626 4.170 -0.003 0.000 0.331 40 I C 0.031 176.160 176.117 0.020 0.000 1.364 40 I CA -0.288 61.029 61.300 0.029 0.000 1.207 40 I CB 0.906 38.950 38.000 0.072 0.000 1.298 40 I HN -0.167 nan 8.210 nan 0.000 0.463 41 A N 1.341 124.177 122.820 0.026 0.000 2.574 41 A HA 0.601 4.919 4.320 -0.003 0.000 0.297 41 A C -1.130 176.451 177.584 -0.005 0.000 1.062 41 A CA -0.686 51.356 52.037 0.008 0.000 0.686 41 A CB 1.408 20.447 19.000 0.064 0.000 1.285 41 A HN 0.190 nan 8.150 nan 0.000 0.403 42 K N 1.553 121.874 120.400 -0.131 0.000 2.349 42 K HA 0.215 4.533 4.320 -0.003 0.000 0.288 42 K C 0.330 176.911 176.600 -0.032 0.000 1.058 42 K CA -0.288 55.916 56.287 -0.138 0.000 0.953 42 K CB 0.814 33.139 32.500 -0.291 0.000 0.997 42 K HN 0.655 nan 8.250 nan 0.000 0.477 43 R N 2.501 122.930 120.500 -0.119 0.000 2.537 43 R HA -0.013 4.325 4.340 -0.003 0.000 0.281 43 R C -0.790 175.442 176.300 -0.113 0.000 0.988 43 R CA 0.051 56.056 56.100 -0.158 0.000 1.077 43 R CB 0.350 30.262 30.300 -0.647 0.000 0.932 43 R HN 0.291 nan 8.270 nan 0.000 0.409 44 V N 4.558 124.428 119.914 -0.072 0.000 2.384 44 V HA 0.055 4.173 4.120 -0.003 0.000 0.287 44 V C -0.080 175.903 176.094 -0.185 0.000 1.020 44 V CA -0.543 61.630 62.300 -0.212 0.000 0.850 44 V CB 1.516 33.134 31.823 -0.341 0.000 0.987 44 V HN 0.762 nan 8.190 nan 0.000 0.436 45 D N 5.114 125.385 120.400 -0.215 0.000 2.934 45 D HA 0.222 4.860 4.640 -0.003 0.000 0.237 45 D C -0.298 175.929 176.300 -0.122 0.000 1.158 45 D CA 0.165 54.078 54.000 -0.146 0.000 0.971 45 D CB -0.257 40.459 40.800 -0.141 0.000 1.123 45 D HN 0.334 nan 8.370 nan 0.000 0.467 46 I N 0.634 121.141 120.570 -0.105 0.000 2.512 46 I HA 0.140 4.308 4.170 -0.003 0.000 0.287 46 I C 0.388 176.495 176.117 -0.017 0.000 1.069 46 I CA -0.928 60.333 61.300 -0.066 0.000 1.056 46 I CB 1.395 39.348 38.000 -0.078 0.000 1.229 46 I HN -0.033 nan 8.210 nan 0.000 0.429 47 S N 6.772 122.473 115.700 0.002 0.000 2.571 47 S HA 0.021 4.489 4.470 -0.003 0.000 0.298 47 S C -1.420 173.198 174.600 0.029 0.000 1.280 47 S CA -0.174 58.037 58.200 0.019 0.000 1.052 47 S CB 0.558 63.771 63.200 0.021 0.000 0.799 47 S HN 0.448 nan 8.310 nan 0.000 0.501 48 P HA -0.030 nan 4.420 nan 0.000 0.225 48 P C 1.049 178.375 177.300 0.042 0.000 1.148 48 P CA 1.104 64.228 63.100 0.040 0.000 0.779 48 P CB -0.104 31.614 31.700 0.030 0.000 0.780 49 T N -5.806 108.769 114.554 0.036 0.000 3.144 49 T HA 0.065 4.413 4.350 -0.003 0.000 0.249 49 T C 0.688 175.412 174.700 0.041 0.000 1.089 49 T CA -0.058 62.064 62.100 0.036 0.000 0.989 49 T CB -0.521 68.364 68.868 0.028 0.000 0.992 49 T HN -0.111 nan 8.240 nan 0.000 0.540 50 D N 2.476 122.903 120.400 0.046 0.000 2.767 50 D HA 0.179 4.817 4.640 -0.003 0.000 0.241 50 D C 1.635 177.975 176.300 0.067 0.000 1.187 50 D CA -0.267 53.760 54.000 0.045 0.000 0.999 50 D CB 0.798 41.618 40.800 0.034 0.000 1.042 50 D HN 0.299 nan 8.370 nan 0.000 0.510 51 V N 0.300 120.260 119.914 0.076 0.000 2.719 51 V HA -0.073 4.045 4.120 -0.003 0.000 0.252 51 V C 1.891 178.052 176.094 0.111 0.000 1.065 51 V CA 1.354 63.728 62.300 0.124 0.000 1.086 51 V CB -0.378 31.507 31.823 0.103 0.000 0.700 51 V HN 0.389 nan 8.190 nan 0.000 0.467 52 E N 1.421 121.652 120.200 0.052 0.000 2.158 52 E HA -0.229 4.119 4.350 -0.003 0.000 0.191 52 E C 2.223 178.817 176.600 -0.010 0.000 0.982 52 E CA 1.257 57.661 56.400 0.007 0.000 0.823 52 E CB -0.227 29.473 29.700 -0.001 0.000 0.766 52 E HN 0.676 nan 8.360 nan 0.000 0.468 53 K N 0.636 121.048 120.400 0.019 0.000 2.186 53 K HA 0.038 4.356 4.320 -0.003 0.000 0.202 53 K C 2.305 178.940 176.600 0.059 0.000 1.052 53 K CA 0.249 56.553 56.287 0.027 0.000 0.965 53 K CB 0.057 32.574 32.500 0.028 0.000 0.746 53 K HN 0.183 nan 8.250 nan 0.000 0.457 54 L N 0.659 121.934 121.223 0.086 0.000 2.046 54 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 54 L C 2.365 179.275 176.870 0.067 0.000 1.077 54 L CA 1.487 56.430 54.840 0.172 0.000 0.747 54 L CB -0.401 41.809 42.059 0.252 0.000 0.896 54 L HN 0.309 nan 8.230 nan 0.000 0.432 55 A N -0.764 121.950 122.820 -0.177 0.000 1.968 55 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 55 A C 2.037 179.326 177.584 -0.492 0.000 1.169 55 A CA 1.396 52.946 52.037 -0.812 0.000 0.638 55 A CB -0.288 18.314 19.000 -0.663 0.000 0.812 55 A HN 0.447 nan 8.150 nan 0.000 0.446 56 E N -1.308 118.771 120.200 -0.202 0.000 2.072 56 E HA -0.092 4.256 4.350 -0.003 0.000 0.190 56 E C 1.664 178.201 176.600 -0.105 0.000 0.982 56 E CA 1.183 57.503 56.400 -0.133 0.000 0.803 56 E CB -0.232 29.431 29.700 -0.063 0.000 0.755 56 E HN 0.699 nan 8.360 nan 0.000 0.453 57 F N 1.181 121.052 119.950 -0.131 0.000 2.134 57 F HA -0.156 4.369 4.527 -0.003 0.000 0.299 57 F C 2.009 177.727 175.800 -0.138 0.000 1.097 57 F CA 1.371 59.308 58.000 -0.105 0.000 1.264 57 F CB -0.269 38.694 39.000 -0.062 0.000 1.001 57 F HN -0.015 nan 8.300 nan 0.000 0.479 58 A N 0.713 123.449 122.820 -0.140 0.000 1.865 58 A HA -0.255 4.063 4.320 -0.003 0.000 0.217 58 A C 2.329 179.719 177.584 -0.323 0.000 1.191 58 A CA 2.030 53.931 52.037 -0.227 0.000 0.623 58 A CB -1.021 18.015 19.000 0.060 0.000 0.826 58 A HN 0.501 nan 8.150 nan 0.000 0.444 59 K N -0.616 119.597 120.400 -0.311 0.000 2.001 59 K HA -0.251 4.067 4.320 -0.003 0.000 0.214 59 K C 1.914 178.367 176.600 -0.245 0.000 1.050 59 K CA 1.812 57.957 56.287 -0.237 0.000 0.934 59 K CB -0.310 32.069 32.500 -0.202 0.000 0.718 59 K HN 0.403 nan 8.250 nan 0.000 0.443 60 N N 0.884 119.423 118.700 -0.269 0.000 2.132 60 N HA -0.212 4.526 4.740 -0.003 0.000 0.191 60 N C 1.644 176.960 175.510 -0.323 0.000 1.015 60 N CA 1.589 54.484 53.050 -0.258 0.000 0.864 60 N CB -0.170 38.167 38.487 -0.250 0.000 1.006 60 N HN 0.358 nan 8.380 nan 0.000 0.430 61 E N -0.373 119.509 120.200 -0.531 0.000 2.318 61 E HA 0.086 4.434 4.350 -0.003 0.000 0.193 61 E C 0.694 177.085 176.600 -0.349 0.000 0.998 61 E CA 0.731 56.779 56.400 -0.587 0.000 0.859 61 E CB -0.244 28.724 29.700 -1.219 0.000 0.812 61 E HN 0.307 nan 8.360 nan 0.000 0.492 62 G N 0.199 108.836 108.800 -0.272 0.000 2.149 62 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.235 62 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.235 62 G C -0.026 174.802 174.900 -0.120 0.000 1.018 62 G CA 0.246 45.253 45.100 -0.156 0.000 0.728 62 G HN 0.210 nan 8.290 nan 0.000 0.508 63 V N 1.731 121.548 119.914 -0.161 0.000 2.393 63 V HA 0.067 4.185 4.120 -0.003 0.000 0.257 63 V C 1.648 177.757 176.094 0.024 0.000 1.040 63 V CA 0.518 62.774 62.300 -0.072 0.000 1.097 63 V CB 0.521 32.290 31.823 -0.090 0.000 1.101 63 V HN 0.415 nan 8.190 nan 0.000 0.479 64 D N 3.353 123.783 120.400 0.050 0.000 2.292 64 D HA -0.162 4.476 4.640 -0.003 0.000 0.205 64 D C 0.146 176.556 176.300 0.184 0.000 0.994 64 D CA 1.751 55.802 54.000 0.085 0.000 0.897 64 D CB 0.099 40.942 40.800 0.071 0.000 0.907 64 D HN 0.463 nan 8.370 nan 0.000 0.467 65 F N -1.531 118.402 119.950 -0.027 0.000 2.793 65 F HA 0.245 4.769 4.527 -0.004 0.000 0.316 65 F C -1.588 174.201 175.800 -0.020 0.000 1.147 65 F CA -0.694 57.264 58.000 -0.070 0.000 0.930 65 F CB 1.228 40.164 39.000 -0.106 0.000 1.277 65 F HN -0.432 nan 8.300 nan 0.000 0.443 66 T N 4.706 118.871 114.554 -0.648 0.000 3.172 66 T HA 0.640 4.988 4.350 -0.003 0.000 0.320 66 T C -1.402 172.908 174.700 -0.649 0.000 1.085 66 T CA -0.282 61.529 62.100 -0.482 0.000 1.052 66 T CB 1.445 70.038 68.868 -0.459 0.000 1.107 66 T HN 0.462 nan 8.240 nan 0.000 0.458 67 I N 2.921 123.277 120.570 -0.356 0.000 2.406 67 I HA 0.450 4.618 4.170 -0.003 0.000 0.290 67 I C -0.283 175.778 176.117 -0.094 0.000 0.999 67 I CA -0.733 60.446 61.300 -0.203 0.000 1.124 67 I CB 1.904 39.891 38.000 -0.022 0.000 1.289 67 I HN 0.323 nan 8.210 nan 0.000 0.441 68 V N 6.622 126.507 119.914 -0.048 0.000 2.385 68 V HA 0.303 4.421 4.120 -0.003 0.000 0.269 68 V C 1.087 177.228 176.094 0.078 0.000 1.043 68 V CA 0.006 62.291 62.300 -0.024 0.000 0.906 68 V CB 0.771 32.544 31.823 -0.082 0.000 0.995 68 V HN 1.002 nan 8.190 nan 0.000 0.467 69 G N 7.178 116.006 108.800 0.045 0.000 2.425 69 G HA2 0.062 4.020 3.960 -0.003 0.000 0.213 69 G HA3 0.062 4.020 3.960 -0.003 0.000 0.213 69 G C -1.646 173.278 174.900 0.040 0.000 1.201 69 G CA 0.428 45.554 45.100 0.043 0.000 0.799 69 G HN 0.613 nan 8.290 nan 0.000 0.534 70 P HA 0.194 nan 4.420 nan 0.000 0.281 70 P C 0.452 177.774 177.300 0.037 0.000 1.264 70 P CA -0.347 62.769 63.100 0.027 0.000 0.824 70 P CB 1.515 33.225 31.700 0.016 0.000 1.092 71 E N 0.926 121.151 120.200 0.043 0.000 2.150 71 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 71 E C 1.435 178.049 176.600 0.023 0.000 0.985 71 E CA 1.558 57.984 56.400 0.043 0.000 0.814 71 E CB -0.879 28.852 29.700 0.052 0.000 0.752 71 E HN 0.422 nan 8.360 nan 0.000 0.466 72 A N 2.155 124.988 122.820 0.020 0.000 1.930 72 A HA 0.038 4.356 4.320 -0.003 0.000 0.215 72 A C -0.219 177.372 177.584 0.012 0.000 1.176 72 A CA 0.592 52.639 52.037 0.015 0.000 0.632 72 A CB -1.079 17.932 19.000 0.018 0.000 0.819 72 A HN 0.262 nan 8.150 nan 0.000 0.445 73 P HA -0.052 nan 4.420 nan 0.000 0.228 73 P C 1.161 178.459 177.300 -0.003 0.000 1.151 73 P CA 0.667 63.774 63.100 0.012 0.000 0.770 73 P CB -0.006 31.700 31.700 0.010 0.000 0.786 74 L N -1.485 119.730 121.223 -0.013 0.000 2.130 74 L HA -0.051 4.287 4.340 -0.003 0.000 0.200 74 L C 2.204 179.049 176.870 -0.042 0.000 1.075 74 L CA 0.842 55.659 54.840 -0.037 0.000 0.768 74 L CB -1.000 41.038 42.059 -0.035 0.000 0.933 74 L HN -0.241 nan 8.230 nan 0.000 0.451 75 V N -0.128 119.768 119.914 -0.030 0.000 2.660 75 V HA -0.276 3.842 4.120 -0.003 0.000 0.257 75 V C 1.784 177.864 176.094 -0.024 0.000 1.088 75 V CA 1.652 63.932 62.300 -0.034 0.000 1.106 75 V CB -0.551 31.259 31.823 -0.022 0.000 0.686 75 V HN 0.445 nan 8.190 nan 0.000 0.481 76 E N -1.094 119.101 120.200 -0.009 0.000 2.501 76 E HA 0.313 4.661 4.350 -0.003 0.000 0.201 76 E C 1.449 178.055 176.600 0.010 0.000 1.016 76 E CA 0.487 56.890 56.400 0.004 0.000 0.920 76 E CB 0.739 30.448 29.700 0.015 0.000 1.023 76 E HN 0.593 nan 8.360 nan 0.000 0.474 77 G N 1.689 110.490 108.800 0.002 0.000 2.132 77 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.234 77 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.234 77 G C 0.770 175.698 174.900 0.047 0.000 0.989 77 G CA 0.320 45.428 45.100 0.013 0.000 0.676 77 G HN 0.424 nan 8.290 nan 0.000 0.522 78 I N -0.135 120.469 120.570 0.058 0.000 2.300 78 I HA -0.211 3.957 4.170 -0.003 0.000 0.252 78 I C 2.472 178.696 176.117 0.179 0.000 1.119 78 I CA 2.236 63.618 61.300 0.136 0.000 1.384 78 I CB 0.004 38.042 38.000 0.062 0.000 1.062 78 I HN 0.210 nan 8.210 nan 0.000 0.426 79 V N 1.161 121.106 119.914 0.052 0.000 2.346 79 V HA -0.256 3.862 4.120 -0.003 0.000 0.244 79 V C 1.919 178.069 176.094 0.093 0.000 1.037 79 V CA 2.243 64.567 62.300 0.039 0.000 1.029 79 V CB -0.839 30.948 31.823 -0.060 0.000 0.663 79 V HN 0.471 nan 8.190 nan 0.000 0.454 80 D N 0.105 120.538 120.400 0.055 0.000 2.158 80 D HA -0.217 4.421 4.640 -0.003 0.000 0.197 80 D C 2.057 178.400 176.300 0.072 0.000 0.995 80 D CA 1.368 55.400 54.000 0.053 0.000 0.846 80 D CB -0.188 40.629 40.800 0.028 0.000 0.941 80 D HN 0.464 nan 8.370 nan 0.000 0.456 81 E N -0.652 119.607 120.200 0.099 0.000 2.072 81 E HA -0.038 4.310 4.350 -0.003 0.000 0.190 81 E C 1.667 178.296 176.600 0.048 0.000 0.982 81 E CA 0.412 56.855 56.400 0.071 0.000 0.803 81 E CB -0.221 29.529 29.700 0.084 0.000 0.755 81 E HN 0.192 nan 8.360 nan 0.000 0.453 82 F N 1.423 121.371 119.950 -0.002 0.000 2.154 82 F HA -0.192 4.334 4.527 -0.003 0.000 0.301 82 F C 2.089 177.893 175.800 0.006 0.000 1.087 82 F CA 1.419 59.418 58.000 -0.002 0.000 1.274 82 F CB -0.079 38.916 39.000 -0.010 0.000 1.009 82 F HN 0.080 nan 8.300 nan 0.000 0.485 83 E N -0.165 120.127 120.200 0.152 0.000 2.051 83 E HA -0.161 4.187 4.350 -0.003 0.000 0.189 83 E C 2.062 178.687 176.600 0.043 0.000 0.979 83 E CA 0.726 57.187 56.400 0.102 0.000 0.803 83 E CB -0.085 29.674 29.700 0.099 0.000 0.761 83 E HN 0.330 nan 8.360 nan 0.000 0.451 84 K N 0.613 121.025 120.400 0.021 0.000 2.207 84 K HA -0.199 4.119 4.320 -0.003 0.000 0.208 84 K C 1.582 178.164 176.600 -0.030 0.000 1.046 84 K CA 1.275 57.558 56.287 -0.007 0.000 0.929 84 K CB -0.164 32.328 32.500 -0.013 0.000 0.720 84 K HN 0.041 nan 8.250 nan 0.000 0.463 85 R N 0.075 120.540 120.500 -0.058 0.000 2.356 85 R HA 0.099 4.437 4.340 -0.003 0.000 0.234 85 R C 0.648 176.921 176.300 -0.045 0.000 0.929 85 R CA 0.594 56.645 56.100 -0.082 0.000 1.084 85 R CB -0.250 29.953 30.300 -0.162 0.000 1.105 85 R HN 0.312 nan 8.270 nan 0.000 0.515 86 G N 2.150 110.947 108.800 -0.005 0.000 2.371 86 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.299 86 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.299 86 G C -0.203 174.729 174.900 0.052 0.000 1.014 86 G CA 0.177 45.294 45.100 0.029 0.000 1.097 86 G HN 0.268 nan 8.290 nan 0.000 0.512 87 L N -0.747 120.529 121.223 0.089 0.000 2.322 87 L HA 0.491 4.829 4.340 -0.003 0.000 0.279 87 L C 0.715 177.703 176.870 0.196 0.000 1.036 87 L CA -1.069 53.861 54.840 0.150 0.000 0.807 87 L CB 1.492 43.681 42.059 0.217 0.000 1.226 87 L HN 0.065 nan 8.230 nan 0.000 0.433 88 K N 3.717 124.203 120.400 0.144 0.000 2.338 88 K HA 0.382 4.700 4.320 -0.003 0.000 0.290 88 K C -0.756 175.836 176.600 -0.014 0.000 1.069 88 K CA 0.223 56.537 56.287 0.046 0.000 0.941 88 K CB 0.499 32.953 32.500 -0.077 0.000 1.023 88 K HN 0.285 nan 8.250 nan 0.000 0.477 89 I N 4.745 125.295 120.570 -0.034 0.000 2.571 89 I HA 0.276 4.444 4.170 -0.003 0.000 0.289 89 I C -1.542 174.508 176.117 -0.112 0.000 1.115 89 I CA -0.872 60.278 61.300 -0.251 0.000 1.045 89 I CB 1.072 38.896 38.000 -0.294 0.000 1.238 89 I HN 0.505 nan 8.210 nan 0.000 0.424 90 F N 6.741 126.414 119.950 -0.461 0.000 2.420 90 F HA 0.686 5.211 4.527 -0.003 0.000 0.352 90 F C 0.562 176.209 175.800 -0.254 0.000 1.108 90 F CA 0.811 58.683 58.000 -0.213 0.000 1.162 90 F CB 1.104 39.965 39.000 -0.230 0.000 1.118 90 F HN 0.595 nan 8.300 nan 0.000 0.510 91 G N 5.933 114.512 108.800 -0.368 0.000 2.358 91 G HA2 0.219 4.177 3.960 -0.003 0.000 0.303 91 G HA3 0.219 4.177 3.960 -0.003 0.000 0.303 91 G C -3.425 171.214 174.900 -0.435 0.000 1.537 91 G CA -1.169 43.764 45.100 -0.277 0.000 0.928 91 G HN 0.396 nan 8.290 nan 0.000 0.656 92 P HA 0.225 nan 4.420 nan 0.000 0.274 92 P C -0.215 176.879 177.300 -0.344 0.000 1.231 92 P CA -0.281 62.445 63.100 -0.622 0.000 0.790 92 P CB 1.009 32.197 31.700 -0.853 0.000 0.951 93 N N 0.894 119.424 118.700 -0.283 0.000 2.418 93 N HA 0.091 4.829 4.740 -0.003 0.000 0.283 93 N C 1.032 176.462 175.510 -0.134 0.000 1.267 93 N CA -0.515 52.447 53.050 -0.147 0.000 0.975 93 N CB 0.247 38.684 38.487 -0.084 0.000 1.167 93 N HN 0.346 nan 8.380 nan 0.000 0.581 94 K N -1.030 119.323 120.400 -0.079 0.000 2.211 94 K HA -0.178 4.140 4.320 -0.003 0.000 0.203 94 K C 1.272 177.817 176.600 -0.091 0.000 1.050 94 K CA 1.350 57.593 56.287 -0.072 0.000 0.945 94 K CB 0.017 32.493 32.500 -0.039 0.000 0.732 94 K HN 0.726 nan 8.250 nan 0.000 0.451 95 E N -0.030 120.126 120.200 -0.074 0.000 2.216 95 E HA 0.036 4.384 4.350 -0.003 0.000 0.192 95 E C 1.601 178.157 176.600 -0.073 0.000 0.973 95 E CA 0.887 57.252 56.400 -0.059 0.000 0.851 95 E CB -0.047 29.655 29.700 0.004 0.000 0.804 95 E HN 0.278 nan 8.360 nan 0.000 0.477 96 A N 1.339 124.109 122.820 -0.083 0.000 1.930 96 A HA 0.069 4.387 4.320 -0.003 0.000 0.217 96 A C 2.465 179.982 177.584 -0.111 0.000 1.175 96 A CA 1.522 53.515 52.037 -0.073 0.000 0.627 96 A CB -1.020 17.842 19.000 -0.231 0.000 0.815 96 A HN 0.438 nan 8.150 nan 0.000 0.443 97 A N -0.041 122.685 122.820 -0.156 0.000 2.139 97 A HA -0.208 4.110 4.320 -0.003 0.000 0.221 97 A C 1.938 179.411 177.584 -0.185 0.000 1.159 97 A CA 1.889 53.846 52.037 -0.134 0.000 0.662 97 A CB -0.467 18.465 19.000 -0.113 0.000 0.796 97 A HN 0.596 nan 8.150 nan 0.000 0.463 98 K N -0.567 119.618 120.400 -0.359 0.000 2.432 98 K HA 0.182 4.500 4.320 -0.003 0.000 0.196 98 K C 1.444 177.727 176.600 -0.530 0.000 1.038 98 K CA 0.309 56.246 56.287 -0.582 0.000 0.986 98 K CB -0.181 31.628 32.500 -1.151 0.000 0.782 98 K HN 0.468 nan 8.250 nan 0.000 0.485 99 L N 0.746 121.767 121.223 -0.338 0.000 2.191 99 L HA -0.201 4.137 4.340 -0.003 0.000 0.212 99 L C 2.381 179.277 176.870 0.044 0.000 1.103 99 L CA 1.386 56.161 54.840 -0.108 0.000 0.769 99 L CB -0.054 41.885 42.059 -0.199 0.000 0.908 99 L HN 0.340 nan 8.230 nan 0.000 0.438 100 E N -0.940 119.267 120.200 0.011 0.000 2.306 100 E HA -0.022 4.326 4.350 -0.003 0.000 0.201 100 E C 1.896 178.502 176.600 0.011 0.000 0.874 100 E CA 0.543 56.973 56.400 0.050 0.000 0.972 100 E CB 0.131 29.870 29.700 0.066 0.000 0.957 100 E HN 0.257 nan 8.360 nan 0.000 0.492 101 G N 0.559 109.338 108.800 -0.035 0.000 2.807 101 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.207 101 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.207 101 G C 0.200 175.066 174.900 -0.057 0.000 1.151 101 G CA 0.643 45.716 45.100 -0.044 0.000 0.800 101 G HN 0.147 nan 8.290 nan 0.000 0.523 102 S N -1.036 114.631 115.700 -0.055 0.000 2.616 102 S HA 0.317 4.785 4.470 -0.003 0.000 0.276 102 S C 0.695 175.334 174.600 0.065 0.000 1.159 102 S CA -0.762 57.439 58.200 0.001 0.000 1.000 102 S CB 0.875 64.064 63.200 -0.018 0.000 1.117 102 S HN 0.180 nan 8.310 nan 0.000 0.464 103 K N 2.621 123.064 120.400 0.071 0.000 2.366 103 K HA 0.106 4.424 4.320 -0.003 0.000 0.198 103 K C 1.914 178.549 176.600 0.057 0.000 1.044 103 K CA 0.989 57.315 56.287 0.064 0.000 0.973 103 K CB 0.011 32.535 32.500 0.040 0.000 0.767 103 K HN 0.569 nan 8.250 nan 0.000 0.475 104 A N 1.450 124.325 122.820 0.090 0.000 1.861 104 A HA -0.065 4.253 4.320 -0.003 0.000 0.212 104 A C 1.887 179.525 177.584 0.090 0.000 1.199 104 A CA 0.422 52.489 52.037 0.052 0.000 0.613 104 A CB -0.670 18.386 19.000 0.093 0.000 0.846 104 A HN 0.282 nan 8.150 nan 0.000 0.446 105 F N 1.327 121.282 119.950 0.008 0.000 2.037 105 F HA -0.357 4.168 4.527 -0.004 0.000 0.296 105 F C 2.570 178.412 175.800 0.069 0.000 1.132 105 F CA 2.442 60.470 58.000 0.046 0.000 1.211 105 F CB -0.590 38.435 39.000 0.042 0.000 0.951 105 F HN 0.294 nan 8.300 nan 0.000 0.503 106 A N 0.141 123.311 122.820 0.582 0.000 1.929 106 A HA -0.331 3.987 4.320 -0.003 0.000 0.221 106 A C 2.187 179.887 177.584 0.193 0.000 1.211 106 A CA 2.432 54.691 52.037 0.370 0.000 0.657 106 A CB -0.878 18.304 19.000 0.305 0.000 0.827 106 A HN 0.461 nan 8.150 nan 0.000 0.462 107 K N -0.998 119.366 120.400 -0.059 0.000 2.155 107 K HA -0.039 4.279 4.320 -0.003 0.000 0.203 107 K C 2.162 178.502 176.600 -0.434 0.000 1.052 107 K CA 1.572 57.602 56.287 -0.429 0.000 0.948 107 K CB -0.923 30.951 32.500 -1.044 0.000 0.728 107 K HN 0.596 nan 8.250 nan 0.000 0.448 108 T N 1.087 115.505 114.554 -0.226 0.000 2.639 108 T HA -0.107 4.241 4.350 -0.003 0.000 0.261 108 T C 1.634 176.328 174.700 -0.009 0.000 1.053 108 T CA 1.151 63.231 62.100 -0.034 0.000 1.158 108 T CB -0.525 68.309 68.868 -0.056 0.000 0.863 108 T HN 0.157 nan 8.240 nan 0.000 0.413 109 F N 1.147 120.989 119.950 -0.180 0.000 2.082 109 F HA -0.289 4.236 4.527 -0.004 0.000 0.298 109 F C 2.401 178.252 175.800 0.085 0.000 1.091 109 F CA 1.765 59.740 58.000 -0.041 0.000 1.230 109 F CB -0.248 38.708 39.000 -0.073 0.000 0.983 109 F HN 0.107 nan 8.300 nan 0.000 0.485 110 M N -0.639 119.150 119.600 0.316 0.000 2.200 110 M HA -0.193 4.285 4.480 -0.003 0.000 0.265 110 M C 2.262 178.637 176.300 0.125 0.000 1.066 110 M CA 1.424 56.883 55.300 0.265 0.000 1.127 110 M CB -0.341 32.381 32.600 0.203 0.000 1.379 110 M HN 0.032 nan 8.290 nan 0.000 0.420 111 K N 0.820 121.275 120.400 0.091 0.000 2.001 111 K HA -0.266 4.052 4.320 -0.003 0.000 0.214 111 K C 1.958 178.527 176.600 -0.052 0.000 1.050 111 K CA 1.819 58.151 56.287 0.074 0.000 0.934 111 K CB -0.220 32.375 32.500 0.159 0.000 0.718 111 K HN 0.144 nan 8.250 nan 0.000 0.443 112 K N -0.880 119.419 120.400 -0.169 0.000 2.360 112 K HA -0.178 4.140 4.320 -0.003 0.000 0.201 112 K C 0.562 176.790 176.600 -0.619 0.000 1.046 112 K CA 1.462 57.486 56.287 -0.439 0.000 0.940 112 K CB 0.103 32.220 32.500 -0.638 0.000 0.748 112 K HN 0.252 nan 8.250 nan 0.000 0.465 113 Y N -1.594 118.606 120.300 -0.167 0.000 2.610 113 Y HA 0.252 4.800 4.550 -0.003 0.000 0.254 113 Y C 0.791 176.644 175.900 -0.078 0.000 1.110 113 Y CA -0.011 57.984 58.100 -0.175 0.000 1.238 113 Y CB 1.674 39.936 38.460 -0.330 0.000 1.322 113 Y HN 0.157 nan 8.280 nan 0.000 0.547 114 G N 1.263 110.098 108.800 0.059 0.000 2.132 114 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.228 114 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.228 114 G C -0.086 174.853 174.900 0.065 0.000 1.000 114 G CA -0.023 45.105 45.100 0.048 0.000 0.693 114 G HN 0.270 nan 8.290 nan 0.000 0.515 115 I N 2.075 122.706 120.570 0.101 0.000 2.371 115 I HA 0.277 4.445 4.170 -0.003 0.000 0.290 115 I C -1.611 174.546 176.117 0.065 0.000 1.028 115 I CA -2.357 59.005 61.300 0.104 0.000 1.345 115 I CB 1.191 39.307 38.000 0.194 0.000 1.407 115 I HN -0.105 nan 8.210 nan 0.000 0.501 116 P HA 0.062 nan 4.420 nan 0.000 0.265 116 P C -0.348 176.944 177.300 -0.014 0.000 1.222 116 P CA 0.268 63.372 63.100 0.006 0.000 0.767 116 P CB 0.891 32.585 31.700 -0.009 0.000 0.801 117 T N 1.604 116.156 114.554 -0.003 0.000 2.669 117 T HA 0.670 5.018 4.350 -0.003 0.000 0.283 117 T C -1.021 173.679 174.700 -0.000 0.000 1.019 117 T CA -0.541 61.545 62.100 -0.022 0.000 1.039 117 T CB 1.155 70.010 68.868 -0.022 0.000 1.374 117 T HN 0.282 nan 8.240 nan 0.000 0.523 118 A N 1.036 123.859 122.820 0.005 0.000 2.316 118 A HA 0.692 5.010 4.320 -0.003 0.000 0.284 118 A C -0.100 177.544 177.584 0.099 0.000 1.115 118 A CA -0.376 51.681 52.037 0.033 0.000 0.812 118 A CB 0.157 19.171 19.000 0.023 0.000 1.064 118 A HN 0.800 nan 8.150 nan 0.000 0.489 119 R N 0.227 120.779 120.500 0.088 0.000 2.543 119 R HA 0.424 4.762 4.340 -0.003 0.000 0.277 119 R C -0.730 175.650 176.300 0.134 0.000 1.074 119 R CA 0.203 56.363 56.100 0.100 0.000 1.076 119 R CB 0.302 30.617 30.300 0.025 0.000 0.993 119 R HN 0.766 nan 8.270 nan 0.000 0.459 120 Y N -1.607 118.685 120.300 -0.014 0.000 2.570 120 Y HA 0.626 5.174 4.550 -0.003 0.000 0.345 120 Y C -0.898 174.963 175.900 -0.065 0.000 1.014 120 Y CA -1.190 56.896 58.100 -0.024 0.000 1.063 120 Y CB 1.884 40.331 38.460 -0.022 0.000 1.272 120 Y HN 0.454 nan 8.280 nan 0.000 0.477 121 E N 1.486 121.613 120.200 -0.121 0.000 2.383 121 E HA 0.585 4.933 4.350 -0.003 0.000 0.275 121 E C -1.609 174.786 176.600 -0.341 0.000 0.918 121 E CA -1.204 54.987 56.400 -0.348 0.000 0.764 121 E CB 3.214 32.630 29.700 -0.473 0.000 1.252 121 E HN 0.544 nan 8.360 nan 0.000 0.449 122 V N 1.168 120.791 119.914 -0.485 0.000 2.667 122 V HA 0.618 4.736 4.120 -0.003 0.000 0.308 122 V C -0.929 174.760 176.094 -0.674 0.000 1.048 122 V CA -0.726 61.371 62.300 -0.337 0.000 0.928 122 V CB 0.789 32.591 31.823 -0.036 0.000 1.004 122 V HN 0.516 nan 8.190 nan 0.000 0.444 123 F N 0.603 120.590 119.950 0.062 0.000 2.604 123 F HA 0.655 5.180 4.527 -0.003 0.000 0.316 123 F C 0.496 176.315 175.800 0.032 0.000 1.136 123 F CA -0.499 57.524 58.000 0.038 0.000 0.989 123 F CB 1.894 40.909 39.000 0.026 0.000 1.258 123 F HN 0.576 nan 8.300 nan 0.000 0.451 124 T N -0.582 114.092 114.554 0.200 0.000 3.255 124 T HA 0.569 4.917 4.350 -0.003 0.000 0.243 124 T C -0.323 174.433 174.700 0.094 0.000 1.057 124 T CA 0.386 62.559 62.100 0.122 0.000 1.121 124 T CB -0.808 68.111 68.868 0.085 0.000 1.104 124 T HN 0.854 nan 8.240 nan 0.000 0.571 125 D N -0.987 119.470 120.400 0.095 0.000 2.369 125 D HA 0.483 5.121 4.640 -0.003 0.000 0.212 125 D C 0.735 177.019 176.300 -0.027 0.000 1.326 125 D CA -0.023 53.997 54.000 0.032 0.000 0.933 125 D CB -0.926 39.894 40.800 0.034 0.000 1.516 125 D HN 0.513 nan 8.370 nan 0.000 0.557 126 F N -0.421 119.506 119.950 -0.039 0.000 2.154 126 F HA 0.243 4.768 4.527 -0.003 0.000 0.301 126 F C 2.602 178.331 175.800 -0.118 0.000 1.087 126 F CA 3.023 60.976 58.000 -0.078 0.000 1.274 126 F CB -1.392 37.576 39.000 -0.053 0.000 1.009 126 F HN 0.879 nan 8.300 nan 0.000 0.485 127 E N 0.242 120.390 120.200 -0.087 0.000 2.153 127 E HA -0.078 4.270 4.350 -0.003 0.000 0.194 127 E C 1.912 178.434 176.600 -0.130 0.000 0.988 127 E CA 2.289 58.637 56.400 -0.086 0.000 0.811 127 E CB -1.177 28.492 29.700 -0.052 0.000 0.746 127 E HN 0.913 nan 8.360 nan 0.000 0.466 128 K N -0.750 119.539 120.400 -0.185 0.000 2.355 128 K HA 0.734 5.052 4.320 -0.003 0.000 0.198 128 K C 2.297 178.526 176.600 -0.618 0.000 1.039 128 K CA 1.025 57.164 56.287 -0.246 0.000 1.075 128 K CB -0.048 32.389 32.500 -0.106 0.000 0.870 128 K HN 0.601 nan 8.250 nan 0.000 0.540 129 A N 1.369 123.679 122.820 -0.850 0.000 1.850 129 A HA 0.222 4.540 4.320 -0.003 0.000 0.212 129 A C 2.609 179.917 177.584 -0.460 0.000 1.208 129 A CA 2.437 53.799 52.037 -1.126 0.000 0.609 129 A CB -0.822 17.721 19.000 -0.760 0.000 0.860 129 A HN 0.715 nan 8.150 nan 0.000 0.448 130 K N -1.208 119.027 120.400 -0.275 0.000 2.250 130 K HA -0.373 3.944 4.320 -0.003 0.000 0.217 130 K C 1.893 178.411 176.600 -0.137 0.000 1.010 130 K CA 3.845 60.038 56.287 -0.157 0.000 0.937 130 K CB -1.997 30.425 32.500 -0.129 0.000 0.892 130 K HN 1.115 nan 8.250 nan 0.000 0.481 131 E N -2.378 117.721 120.200 -0.168 0.000 2.447 131 E HA 0.350 4.698 4.350 -0.003 0.000 0.195 131 E C 2.115 178.667 176.600 -0.079 0.000 1.028 131 E CA 1.049 57.387 56.400 -0.103 0.000 0.876 131 E CB -0.655 28.992 29.700 -0.089 0.000 0.885 131 E HN 1.418 nan 8.360 nan 0.000 0.500 132 Y N -0.911 119.330 120.300 -0.099 0.000 2.458 132 Y HA 0.653 5.201 4.550 -0.003 0.000 0.256 132 Y C 2.493 178.417 175.900 0.041 0.000 1.159 132 Y CA 0.850 58.959 58.100 0.017 0.000 1.261 132 Y CB -0.666 37.889 38.460 0.158 0.000 1.119 132 Y HN 0.406 nan 8.280 nan 0.000 0.524 133 V N 0.135 120.047 119.914 -0.002 0.000 2.407 133 V HA 0.128 4.246 4.120 -0.003 0.000 0.245 133 V C 1.688 177.788 176.094 0.009 0.000 1.041 133 V CA 2.446 64.756 62.300 0.016 0.000 1.040 133 V CB -0.972 30.850 31.823 -0.002 0.000 0.671 133 V HN 0.553 nan 8.190 nan 0.000 0.455 134 E N 0.356 120.553 120.200 -0.006 0.000 2.444 134 E HA 0.419 4.767 4.350 -0.003 0.000 0.191 134 E C 1.680 178.279 176.600 -0.001 0.000 1.041 134 E CA 0.816 57.212 56.400 -0.006 0.000 0.883 134 E CB -0.583 29.109 29.700 -0.014 0.000 1.024 134 E HN 0.881 nan 8.360 nan 0.000 0.470 135 K N -0.747 119.657 120.400 0.006 0.000 2.360 135 K HA 0.687 5.005 4.320 -0.003 0.000 0.196 135 K C 1.649 178.261 176.600 0.020 0.000 1.049 135 K CA 0.988 57.282 56.287 0.012 0.000 1.049 135 K CB 0.179 32.689 32.500 0.016 0.000 0.881 135 K HN 1.005 nan 8.250 nan 0.000 0.542 136 V N -1.545 118.384 119.914 0.026 0.000 3.382 136 V HA 0.547 4.665 4.120 -0.003 0.000 0.296 136 V C 1.327 177.437 176.094 0.026 0.000 1.529 136 V CA 0.809 63.126 62.300 0.029 0.000 1.048 136 V CB -0.415 31.433 31.823 0.041 0.000 0.878 136 V HN 0.986 nan 8.190 nan 0.000 0.442 137 G N 0.789 109.600 108.800 0.018 0.000 2.550 137 G HA2 0.279 4.237 3.960 -0.003 0.000 0.277 137 G HA3 0.279 4.237 3.960 -0.003 0.000 0.277 137 G C 0.427 175.331 174.900 0.006 0.000 1.190 137 G CA 0.295 45.400 45.100 0.008 0.000 0.971 137 G HN 2.243 nan 8.290 nan 0.000 0.559 138 A N 0.131 122.947 122.820 -0.006 0.000 2.409 138 A HA 0.756 5.074 4.320 -0.003 0.000 0.300 138 A C -0.317 177.251 177.584 -0.027 0.000 1.273 138 A CA 0.219 52.240 52.037 -0.026 0.000 0.774 138 A CB 0.806 19.778 19.000 -0.047 0.000 1.144 138 A HN 0.712 nan 8.150 nan 0.000 0.472 139 P HA -0.233 nan 4.420 nan 0.000 0.218 139 P C 0.376 177.680 177.300 0.005 0.000 1.018 139 P CA 1.378 64.493 63.100 0.024 0.000 1.016 139 P CB -0.101 31.666 31.700 0.110 0.000 0.748 140 I N -1.831 118.762 120.570 0.038 0.000 2.764 140 I HA 0.090 4.258 4.170 -0.003 0.000 0.294 140 I C -0.072 176.105 176.117 0.100 0.000 1.045 140 I CA -0.252 61.101 61.300 0.088 0.000 1.340 140 I CB 1.017 39.067 38.000 0.083 0.000 1.436 140 I HN -0.308 nan 8.210 nan 0.000 0.567 141 V N 6.128 126.122 119.914 0.133 0.000 2.409 141 V HA 0.329 4.447 4.120 -0.003 0.000 0.290 141 V C -0.588 175.577 176.094 0.119 0.000 1.017 141 V CA -0.759 61.626 62.300 0.141 0.000 0.841 141 V CB 1.635 33.568 31.823 0.183 0.000 1.003 141 V HN 0.350 nan 8.190 nan 0.000 0.426 142 V N 5.783 125.760 119.914 0.105 0.000 2.383 142 V HA 0.447 4.564 4.120 -0.003 0.000 0.275 142 V C 0.150 176.307 176.094 0.105 0.000 1.036 142 V CA -0.636 61.727 62.300 0.105 0.000 0.889 142 V CB 1.237 33.114 31.823 0.090 0.000 0.985 142 V HN 0.796 nan 8.190 nan 0.000 0.459 143 K N 3.122 123.585 120.400 0.105 0.000 2.203 143 K HA 0.804 5.122 4.320 -0.003 0.000 0.251 143 K C -0.129 176.533 176.600 0.104 0.000 0.944 143 K CA -0.565 55.787 56.287 0.109 0.000 0.829 143 K CB 2.229 34.783 32.500 0.090 0.000 1.125 143 K HN 0.748 nan 8.250 nan 0.000 0.430 144 A N 1.192 124.093 122.820 0.135 0.000 2.425 144 A HA -0.007 4.311 4.320 -0.003 0.000 0.249 144 A C 0.865 178.514 177.584 0.109 0.000 1.084 144 A CA -0.146 51.959 52.037 0.113 0.000 0.781 144 A CB 0.232 19.368 19.000 0.228 0.000 1.019 144 A HN 1.012 nan 8.150 nan 0.000 0.490 145 D N 2.088 122.538 120.400 0.083 0.000 2.178 145 D HA -0.043 4.595 4.640 -0.003 0.000 0.202 145 D C 0.840 177.188 176.300 0.080 0.000 0.974 145 D CA 1.421 55.468 54.000 0.078 0.000 0.841 145 D CB 0.139 40.983 40.800 0.073 0.000 0.953 145 D HN 0.601 nan 8.370 nan 0.000 0.478 146 G N -0.010 108.850 108.800 0.100 0.000 2.601 146 G HA2 0.482 4.440 3.960 -0.003 0.000 0.317 146 G HA3 0.482 4.440 3.960 -0.003 0.000 0.317 146 G C -0.351 174.619 174.900 0.118 0.000 1.246 146 G CA -0.723 44.434 45.100 0.095 0.000 1.012 146 G HN 0.165 nan 8.290 nan 0.000 0.494 147 L N 0.631 121.903 121.223 0.082 0.000 2.534 147 L HA 0.285 4.623 4.340 -0.003 0.000 0.271 147 L C 0.937 177.849 176.870 0.071 0.000 1.178 147 L CA 0.015 54.893 54.840 0.063 0.000 0.907 147 L CB 0.989 43.072 42.059 0.039 0.000 1.164 147 L HN 0.581 nan 8.230 nan 0.000 0.482 148 A N 3.974 126.799 122.820 0.009 0.000 2.674 148 A HA 0.572 4.890 4.320 -0.003 0.000 0.286 148 A C 0.957 178.404 177.584 -0.229 0.000 0.980 148 A CA 0.223 52.169 52.037 -0.152 0.000 1.028 148 A CB 0.329 19.118 19.000 -0.352 0.000 1.199 148 A HN 1.030 nan 8.150 nan 0.000 0.499 149 A N -0.895 121.867 122.820 -0.098 0.000 2.791 149 A HA 0.171 4.489 4.320 -0.003 0.000 0.292 149 A C 2.079 179.631 177.584 -0.053 0.000 1.487 149 A CA 1.483 53.481 52.037 -0.065 0.000 0.760 149 A CB -1.917 17.041 19.000 -0.071 0.000 1.031 149 A HN 2.571 nan 8.150 nan 0.000 0.503 150 G N -1.391 107.388 108.800 -0.035 0.000 2.205 150 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.269 150 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.269 150 G C 0.376 175.249 174.900 -0.045 0.000 0.977 150 G CA 1.390 46.482 45.100 -0.013 0.000 0.652 150 G HN 1.217 nan 8.290 nan 0.000 0.539 151 K N 0.370 120.691 120.400 -0.132 0.000 3.000 151 K HA 0.471 4.789 4.320 -0.003 0.000 0.239 151 K C 1.281 177.698 176.600 -0.305 0.000 1.269 151 K CA 0.366 56.536 56.287 -0.195 0.000 1.220 151 K CB 0.281 32.638 32.500 -0.240 0.000 1.645 151 K HN 0.302 nan 8.250 nan 0.000 0.423 152 G N -0.398 108.365 108.800 -0.062 0.000 3.738 152 G HA2 0.217 4.175 3.960 -0.003 0.000 0.241 152 G HA3 0.217 4.175 3.960 -0.003 0.000 0.241 152 G C -0.116 174.916 174.900 0.220 0.000 1.068 152 G CA -0.154 45.061 45.100 0.190 0.000 0.899 152 G HN 0.358 nan 8.290 nan 0.000 0.519 153 A N 0.324 123.219 122.820 0.126 0.000 2.312 153 A HA 0.744 5.062 4.320 -0.003 0.000 0.326 153 A C -0.765 176.886 177.584 0.112 0.000 1.172 153 A CA -0.501 51.601 52.037 0.109 0.000 0.821 153 A CB 1.721 20.764 19.000 0.071 0.000 1.166 153 A HN 0.527 nan 8.150 nan 0.000 0.493 154 V N 3.202 123.182 119.914 0.111 0.000 2.380 154 V HA 0.173 4.291 4.120 -0.003 0.000 0.272 154 V C -0.258 175.895 176.094 0.097 0.000 1.011 154 V CA -0.588 61.772 62.300 0.099 0.000 0.826 154 V CB 1.022 32.903 31.823 0.097 0.000 1.040 154 V HN 0.609 nan 8.190 nan 0.000 0.441 155 V N 3.370 123.347 119.914 0.105 0.000 2.409 155 V HA 0.025 4.143 4.120 -0.003 0.000 0.270 155 V C 0.426 176.551 176.094 0.052 0.000 1.019 155 V CA 0.159 62.534 62.300 0.126 0.000 1.066 155 V CB -0.132 31.799 31.823 0.179 0.000 1.021 155 V HN 0.973 nan 8.190 nan 0.000 0.476 156 C N 4.138 123.456 119.300 0.030 0.000 2.258 156 C HA 0.596 5.054 4.460 -0.003 0.000 0.321 156 C C 1.512 176.465 174.990 -0.061 0.000 1.168 156 C CA -0.223 58.791 59.018 -0.006 0.000 1.531 156 C CB 0.010 27.760 27.740 0.016 0.000 2.095 156 C HN 1.030 nan 8.230 nan 0.000 0.449 157 E N 1.888 122.030 120.200 -0.097 0.000 2.016 157 E HA 0.197 4.545 4.350 -0.003 0.000 0.190 157 E C 1.060 177.606 176.600 -0.089 0.000 0.985 157 E CA 1.756 58.072 56.400 -0.139 0.000 0.802 157 E CB -0.691 28.931 29.700 -0.131 0.000 0.762 157 E HN 0.894 nan 8.360 nan 0.000 0.448 158 T N -1.446 113.076 114.554 -0.054 0.000 2.925 158 T HA 0.646 4.994 4.350 -0.003 0.000 0.285 158 T C 1.714 176.398 174.700 -0.026 0.000 1.021 158 T CA 0.195 62.271 62.100 -0.039 0.000 1.042 158 T CB 1.114 69.963 68.868 -0.033 0.000 1.037 158 T HN 0.971 nan 8.240 nan 0.000 0.481 159 V N 1.204 121.106 119.914 -0.020 0.000 2.357 159 V HA -0.072 4.046 4.120 -0.003 0.000 0.257 159 V C 2.592 178.678 176.094 -0.013 0.000 1.082 159 V CA 3.758 66.050 62.300 -0.014 0.000 1.078 159 V CB -1.802 30.013 31.823 -0.013 0.000 0.663 159 V HN 1.097 nan 8.190 nan 0.000 0.455 160 E N 0.277 120.468 120.200 -0.015 0.000 2.077 160 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 160 E C 2.448 179.042 176.600 -0.010 0.000 0.989 160 E CA 3.067 59.460 56.400 -0.013 0.000 0.800 160 E CB -1.034 28.658 29.700 -0.013 0.000 0.746 160 E HN 1.030 nan 8.360 nan 0.000 0.452 161 K N 0.363 120.756 120.400 -0.011 0.000 2.097 161 K HA 0.308 4.626 4.320 -0.003 0.000 0.206 161 K C 2.677 179.278 176.600 0.002 0.000 1.049 161 K CA 1.849 58.133 56.287 -0.006 0.000 0.933 161 K CB -1.057 31.436 32.500 -0.012 0.000 0.717 161 K HN 0.802 nan 8.250 nan 0.000 0.442 162 A N 0.931 123.752 122.820 0.001 0.000 1.873 162 A HA 0.213 4.531 4.320 -0.003 0.000 0.215 162 A C 2.772 180.359 177.584 0.004 0.000 1.186 162 A CA 2.517 54.560 52.037 0.011 0.000 0.616 162 A CB -0.896 18.112 19.000 0.013 0.000 0.823 162 A HN 1.091 nan 8.150 nan 0.000 0.442 163 I N -0.402 120.163 120.570 -0.008 0.000 2.286 163 I HA 0.054 4.222 4.170 -0.003 0.000 0.248 163 I C 2.608 178.717 176.117 -0.013 0.000 1.115 163 I CA 2.667 63.957 61.300 -0.017 0.000 1.392 163 I CB -2.122 35.864 38.000 -0.022 0.000 1.065 163 I HN 0.666 nan 8.210 nan 0.000 0.418 164 E N 0.591 120.787 120.200 -0.007 0.000 2.058 164 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 164 E C 2.364 178.965 176.600 0.001 0.000 0.997 164 E CA 2.934 59.333 56.400 -0.003 0.000 0.801 164 E CB -1.899 27.802 29.700 0.001 0.000 0.746 164 E HN 0.966 nan 8.360 nan 0.000 0.450 165 T N 0.257 114.816 114.554 0.009 0.000 2.777 165 T HA 0.196 4.544 4.350 -0.003 0.000 0.266 165 T C 2.533 177.233 174.700 0.000 0.000 1.040 165 T CA 3.415 65.524 62.100 0.016 0.000 1.141 165 T CB -0.954 67.934 68.868 0.033 0.000 0.868 165 T HN 1.035 nan 8.240 nan 0.000 0.444 166 L N 1.503 122.725 121.223 -0.002 0.000 2.079 166 L HA 0.173 4.511 4.340 -0.003 0.000 0.210 166 L C 2.650 179.502 176.870 -0.029 0.000 1.081 166 L CA 3.118 57.950 54.840 -0.013 0.000 0.752 166 L CB -2.150 39.894 42.059 -0.025 0.000 0.896 166 L HN 0.752 nan 8.230 nan 0.000 0.433 167 D N -0.682 119.702 120.400 -0.026 0.000 2.104 167 D HA -0.167 4.471 4.640 -0.003 0.000 0.194 167 D C 2.545 178.826 176.300 -0.032 0.000 0.994 167 D CA 3.541 57.525 54.000 -0.028 0.000 0.830 167 D CB -0.600 40.188 40.800 -0.020 0.000 0.959 167 D HN 0.831 nan 8.370 nan 0.000 0.452 168 R N -1.097 119.386 120.500 -0.029 0.000 2.081 168 R HA 0.193 4.531 4.340 -0.003 0.000 0.235 168 R C 2.691 178.935 176.300 -0.094 0.000 1.131 168 R CA 2.575 58.651 56.100 -0.040 0.000 0.960 168 R CB -2.052 28.240 30.300 -0.015 0.000 0.856 168 R HN 1.026 nan 8.270 nan 0.000 0.436 169 F N 0.198 120.083 119.950 -0.108 0.000 2.074 169 F HA 0.349 4.874 4.527 -0.003 0.000 0.293 169 F C 3.120 178.853 175.800 -0.112 0.000 1.116 169 F CA 2.199 60.098 58.000 -0.169 0.000 1.212 169 F CB -1.074 37.851 39.000 -0.124 0.000 0.998 169 F HN 0.526 nan 8.300 nan 0.000 0.471 170 L N 0.380 121.565 121.223 -0.062 0.000 2.127 170 L HA 0.142 4.480 4.340 -0.003 0.000 0.203 170 L C 2.124 178.973 176.870 -0.036 0.000 1.080 170 L CA 2.340 57.158 54.840 -0.038 0.000 0.768 170 L CB -2.490 39.555 42.059 -0.024 0.000 0.924 170 L HN 0.783 nan 8.230 nan 0.000 0.444 171 N N 0.172 118.850 118.700 -0.036 0.000 2.197 171 N HA -0.021 4.717 4.740 -0.003 0.000 0.184 171 N C 2.304 177.799 175.510 -0.026 0.000 1.030 171 N CA 2.364 55.398 53.050 -0.028 0.000 0.851 171 N CB -0.552 37.920 38.487 -0.025 0.000 1.003 171 N HN 0.796 nan 8.380 nan 0.000 0.430 172 K N -0.972 119.409 120.400 -0.032 0.000 2.314 172 K HA 0.550 4.868 4.320 -0.003 0.000 0.198 172 K C 1.417 178.003 176.600 -0.023 0.000 1.045 172 K CA 1.843 58.117 56.287 -0.021 0.000 0.988 172 K CB -0.974 31.517 32.500 -0.016 0.000 0.783 172 K HN 1.667 nan 8.250 nan 0.000 0.484 173 K N -2.057 118.313 120.400 -0.049 0.000 3.290 173 K HA 0.085 4.403 4.320 -0.003 0.000 0.269 173 K C 1.168 177.720 176.600 -0.081 0.000 1.170 173 K CA 1.515 57.763 56.287 -0.066 0.000 0.808 173 K CB -3.281 29.200 32.500 -0.032 0.000 1.304 173 K HN 1.494 nan 8.250 nan 0.000 0.481 174 I N -0.029 120.449 120.570 -0.154 0.000 2.641 174 I HA 0.647 4.815 4.170 -0.003 0.000 0.232 174 I C 1.491 177.662 176.117 0.089 0.000 1.060 174 I CA 1.166 62.433 61.300 -0.055 0.000 1.417 174 I CB -1.042 36.913 38.000 -0.074 0.000 1.227 174 I HN 1.251 nan 8.210 nan 0.000 0.434 175 F N 1.764 121.729 119.950 0.024 0.000 2.533 175 F HA 0.612 5.137 4.527 -0.004 0.000 0.378 175 F C 1.208 177.024 175.800 0.027 0.000 1.070 175 F CA -1.396 56.619 58.000 0.025 0.000 1.172 175 F CB -1.354 37.662 39.000 0.026 0.000 1.085 175 F HN 0.338 nan 8.300 nan 0.000 0.552 176 G N 3.056 111.925 108.800 0.116 0.000 2.900 176 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.212 176 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.212 176 G C 1.396 176.308 174.900 0.020 0.000 1.359 176 G CA 1.237 46.367 45.100 0.051 0.000 0.800 176 G HN 0.661 nan 8.290 nan 0.000 0.680 177 K N -0.044 120.383 120.400 0.044 0.000 2.243 177 K HA 0.116 4.434 4.320 -0.003 0.000 0.201 177 K C 2.888 179.514 176.600 0.044 0.000 1.051 177 K CA 1.152 57.462 56.287 0.039 0.000 0.970 177 K CB -0.038 32.488 32.500 0.042 0.000 0.755 177 K HN 0.315 nan 8.250 nan 0.000 0.465 178 S N -0.049 115.692 115.700 0.068 0.000 2.338 178 S HA -0.083 4.385 4.470 -0.003 0.000 0.218 178 S C 1.216 175.834 174.600 0.030 0.000 1.032 178 S CA 1.528 59.775 58.200 0.079 0.000 0.999 178 S CB -0.097 63.200 63.200 0.163 0.000 0.905 178 S HN 0.323 nan 8.310 nan 0.000 0.439 179 S N 1.690 117.355 115.700 -0.057 0.000 2.537 179 S HA 0.194 4.662 4.470 -0.003 0.000 0.246 179 S C 0.091 174.616 174.600 -0.125 0.000 1.036 179 S CA -0.446 57.668 58.200 -0.144 0.000 1.041 179 S CB -0.247 62.730 63.200 -0.373 0.000 0.799 179 S HN 0.533 nan 8.310 nan 0.000 0.456 180 E N 2.275 122.441 120.200 -0.057 0.000 2.379 180 E HA 0.153 4.501 4.350 -0.003 0.000 0.209 180 E C 0.312 176.922 176.600 0.017 0.000 1.284 180 E CA -0.014 56.376 56.400 -0.016 0.000 1.333 180 E CB -0.132 29.567 29.700 -0.002 0.000 1.307 180 E HN 0.328 nan 8.360 nan 0.000 0.441 181 R N 0.635 121.143 120.500 0.014 0.000 2.764 181 R HA 0.197 4.535 4.340 -0.003 0.000 0.250 181 R C -1.865 174.469 176.300 0.057 0.000 1.122 181 R CA -0.478 55.654 56.100 0.053 0.000 1.022 181 R CB 1.771 32.108 30.300 0.062 0.000 1.266 181 R HN 0.095 nan 8.270 nan 0.000 0.454 182 V N 0.607 120.580 119.914 0.097 0.000 2.709 182 V HA 0.716 4.834 4.120 -0.003 0.000 0.308 182 V C -0.677 175.493 176.094 0.126 0.000 1.062 182 V CA -0.857 61.508 62.300 0.108 0.000 0.901 182 V CB 1.980 33.883 31.823 0.134 0.000 1.003 182 V HN 0.364 nan 8.190 nan 0.000 0.425 183 V N 5.385 125.366 119.914 0.111 0.000 2.384 183 V HA 0.480 4.598 4.120 -0.003 0.000 0.287 183 V C 0.078 176.252 176.094 0.133 0.000 1.020 183 V CA -0.437 61.931 62.300 0.114 0.000 0.850 183 V CB 1.558 33.436 31.823 0.091 0.000 0.987 183 V HN 0.802 nan 8.190 nan 0.000 0.436 184 I N 5.101 125.762 120.570 0.152 0.000 2.291 184 I HA 0.463 4.631 4.170 -0.003 0.000 0.292 184 I C 0.273 176.475 176.117 0.143 0.000 1.064 184 I CA -0.177 61.220 61.300 0.162 0.000 1.269 184 I CB 0.421 38.560 38.000 0.231 0.000 1.418 184 I HN 0.783 nan 8.210 nan 0.000 0.485 185 E N 5.414 125.695 120.200 0.136 0.000 2.256 185 E HA 0.424 4.772 4.350 -0.003 0.000 0.267 185 E C -0.811 175.861 176.600 0.120 0.000 0.892 185 E CA -1.004 55.473 56.400 0.129 0.000 0.775 185 E CB 1.723 31.494 29.700 0.119 0.000 1.207 185 E HN 0.639 nan 8.360 nan 0.000 0.420 186 E N 1.935 122.200 120.200 0.107 0.000 2.438 186 E HA -0.019 4.329 4.350 -0.003 0.000 0.261 186 E C -0.928 175.764 176.600 0.153 0.000 1.103 186 E CA -0.474 55.999 56.400 0.122 0.000 0.959 186 E CB 0.493 30.246 29.700 0.089 0.000 0.958 186 E HN 0.495 nan 8.360 nan 0.000 0.447 187 F N 1.915 121.881 119.950 0.027 0.000 2.410 187 F HA 0.369 4.894 4.527 -0.003 0.000 0.348 187 F C -0.976 174.833 175.800 0.016 0.000 1.106 187 F CA -0.679 57.334 58.000 0.021 0.000 1.163 187 F CB 0.507 39.520 39.000 0.021 0.000 1.129 187 F HN 0.320 nan 8.300 nan 0.000 0.516 188 L N 4.926 125.772 121.223 -0.628 0.000 2.322 188 L HA 0.590 4.928 4.340 -0.003 0.000 0.269 188 L C -0.914 175.640 176.870 -0.526 0.000 1.012 188 L CA -0.912 53.694 54.840 -0.390 0.000 0.815 188 L CB 1.898 43.815 42.059 -0.236 0.000 1.295 188 L HN 0.542 nan 8.230 nan 0.000 0.438 189 E N 0.320 120.387 120.200 -0.222 0.000 2.256 189 E HA 0.750 5.098 4.350 -0.003 0.000 0.268 189 E C -0.443 176.119 176.600 -0.064 0.000 0.877 189 E CA -0.664 55.658 56.400 -0.129 0.000 0.757 189 E CB 2.582 32.297 29.700 0.026 0.000 1.183 189 E HN 0.808 nan 8.360 nan 0.000 0.418 190 G N 1.817 110.589 108.800 -0.047 0.000 2.344 190 G HA2 0.010 3.967 3.960 -0.003 0.000 0.282 190 G HA3 0.010 3.967 3.960 -0.003 0.000 0.282 190 G C -1.437 173.464 174.900 0.001 0.000 1.281 190 G CA -0.898 44.195 45.100 -0.011 0.000 0.877 190 G HN 0.351 nan 8.290 nan 0.000 0.494 191 E N 1.068 121.283 120.200 0.026 0.000 2.167 191 E HA 0.241 4.588 4.350 -0.003 0.000 0.284 191 E C -0.163 176.428 176.600 -0.015 0.000 1.016 191 E CA -0.223 56.195 56.400 0.029 0.000 0.817 191 E CB 1.697 31.451 29.700 0.091 0.000 1.080 191 E HN 0.434 nan 8.360 nan 0.000 0.397 192 E N 1.409 121.590 120.200 -0.033 0.000 2.465 192 E HA 0.174 4.522 4.350 -0.003 0.000 0.260 192 E C -0.655 175.920 176.600 -0.043 0.000 0.980 192 E CA 0.101 56.472 56.400 -0.047 0.000 0.927 192 E CB 0.657 30.327 29.700 -0.051 0.000 0.934 192 E HN 0.525 nan 8.360 nan 0.000 0.459 193 A N 2.714 125.513 122.820 -0.035 0.000 2.567 193 A HA 0.664 4.982 4.320 -0.003 0.000 0.289 193 A C -1.206 176.397 177.584 0.031 0.000 1.177 193 A CA -0.751 51.270 52.037 -0.026 0.000 0.694 193 A CB 1.919 20.894 19.000 -0.041 0.000 1.292 193 A HN 0.449 nan 8.150 nan 0.000 0.425 194 S N -0.377 115.369 115.700 0.077 0.000 2.502 194 S HA 0.592 5.060 4.470 -0.003 0.000 0.304 194 S C -1.538 173.198 174.600 0.227 0.000 1.097 194 S CA -0.210 58.124 58.200 0.223 0.000 1.045 194 S CB 1.059 64.465 63.200 0.344 0.000 1.019 194 S HN 0.578 nan 8.310 nan 0.000 0.481 195 Y N 3.195 123.573 120.300 0.130 0.000 2.328 195 Y HA 0.623 5.171 4.550 -0.003 0.000 0.337 195 Y C -0.790 175.218 175.900 0.181 0.000 0.966 195 Y CA -0.873 57.292 58.100 0.108 0.000 1.136 195 Y CB 0.496 38.997 38.460 0.070 0.000 1.170 195 Y HN 0.571 nan 8.280 nan 0.000 0.470 196 I N 7.077 127.553 120.570 -0.158 0.000 2.530 196 I HA 0.607 4.775 4.170 -0.003 0.000 0.297 196 I C -0.808 175.238 176.117 -0.117 0.000 1.011 196 I CA -1.286 60.001 61.300 -0.022 0.000 1.107 196 I CB 1.706 39.657 38.000 -0.082 0.000 1.285 196 I HN 0.391 nan 8.210 nan 0.000 0.436 197 V N 2.887 122.865 119.914 0.107 0.000 2.962 197 V HA 0.611 4.729 4.120 -0.003 0.000 0.313 197 V C -0.335 175.928 176.094 0.282 0.000 1.099 197 V CA -1.050 61.349 62.300 0.165 0.000 0.971 197 V CB 2.039 34.036 31.823 0.290 0.000 1.028 197 V HN 0.712 nan 8.190 nan 0.000 0.430 198 M N 4.345 124.060 119.600 0.193 0.000 2.185 198 M HA 0.541 5.019 4.480 -0.003 0.000 0.357 198 M C -1.066 175.396 176.300 0.271 0.000 1.260 198 M CA -0.181 55.192 55.300 0.122 0.000 1.124 198 M CB 0.949 33.312 32.600 -0.395 0.000 1.600 198 M HN 0.431 nan 8.290 nan 0.000 0.467 199 I N 3.397 124.276 120.570 0.516 0.000 2.418 199 I HA 0.283 4.451 4.170 -0.003 0.000 0.287 199 I C -0.440 175.998 176.117 0.535 0.000 1.008 199 I CA -0.479 61.149 61.300 0.547 0.000 1.104 199 I CB 1.431 39.598 38.000 0.278 0.000 1.264 199 I HN 0.669 nan 8.210 nan 0.000 0.438 200 N N 5.174 124.066 118.700 0.320 0.000 2.851 200 N HA 0.486 5.224 4.740 -0.003 0.000 0.248 200 N C 0.425 175.904 175.510 -0.051 0.000 1.221 200 N CA 0.648 53.585 53.050 -0.188 0.000 0.847 200 N CB 0.828 38.789 38.487 -0.876 0.000 1.150 200 N HN 0.924 nan 8.380 nan 0.000 0.507 201 G N 2.937 111.739 108.800 0.004 0.000 2.536 201 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.280 201 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.280 201 G C 0.517 175.487 174.900 0.116 0.000 1.152 201 G CA 0.458 45.652 45.100 0.156 0.000 0.970 201 G HN 0.565 nan 8.290 nan 0.000 0.549 202 D N 1.570 122.034 120.400 0.106 0.000 2.350 202 D HA 0.015 4.653 4.640 -0.003 0.000 0.216 202 D C 1.242 177.630 176.300 0.147 0.000 0.968 202 D CA 0.942 55.002 54.000 0.101 0.000 0.894 202 D CB 0.029 40.870 40.800 0.069 0.000 0.909 202 D HN 0.570 nan 8.370 nan 0.000 0.520 203 R N -0.365 120.226 120.500 0.151 0.000 2.540 203 R HA 0.496 4.834 4.340 -0.003 0.000 0.287 203 R C -0.948 175.608 176.300 0.426 0.000 0.980 203 R CA -0.832 55.400 56.100 0.221 0.000 0.966 203 R CB 1.268 31.649 30.300 0.135 0.000 1.106 203 R HN 0.161 nan 8.270 nan 0.000 0.480 204 Y N -1.765 118.703 120.300 0.281 0.000 2.441 204 Y HA 0.595 5.143 4.550 -0.004 0.000 0.334 204 Y C -1.556 174.470 175.900 0.210 0.000 1.061 204 Y CA -1.337 56.938 58.100 0.292 0.000 1.032 204 Y CB 1.166 39.740 38.460 0.190 0.000 1.266 204 Y HN 0.200 nan 8.280 nan 0.000 0.441 205 V N 6.085 126.014 119.914 0.026 0.000 2.370 205 V HA 0.493 4.611 4.120 -0.003 0.000 0.283 205 V C -2.103 174.010 176.094 0.031 0.000 1.023 205 V CA -1.960 60.284 62.300 -0.092 0.000 0.857 205 V CB 1.205 32.925 31.823 -0.172 0.000 0.985 205 V HN 0.716 nan 8.190 nan 0.000 0.443 206 P HA 0.340 nan 4.420 nan 0.000 0.274 206 P C -0.853 176.411 177.300 -0.059 0.000 1.246 206 P CA -0.288 62.836 63.100 0.040 0.000 0.795 206 P CB 1.530 33.280 31.700 0.083 0.000 1.006 207 L N 1.290 122.418 121.223 -0.159 0.000 2.319 207 L HA 0.475 4.812 4.340 -0.003 0.000 0.267 207 L C -2.225 174.521 176.870 -0.206 0.000 1.011 207 L CA -2.751 52.011 54.840 -0.130 0.000 0.818 207 L CB 2.017 44.013 42.059 -0.104 0.000 1.316 207 L HN 0.170 nan 8.230 nan 0.000 0.432 208 P HA -0.030 nan 4.420 nan 0.000 0.267 208 P C -0.613 176.590 177.300 -0.162 0.000 1.195 208 P CA 0.014 63.036 63.100 -0.131 0.000 0.773 208 P CB 0.304 31.941 31.700 -0.104 0.000 0.837 209 T N -1.040 113.448 114.554 -0.110 0.000 2.874 209 T HA 0.642 4.990 4.350 -0.003 0.000 0.281 209 T C -0.081 174.540 174.700 -0.131 0.000 0.994 209 T CA -0.544 61.507 62.100 -0.083 0.000 1.015 209 T CB 0.617 69.494 68.868 0.015 0.000 1.028 209 T HN 0.523 nan 8.240 nan 0.000 0.523 210 S N -0.005 115.598 115.700 -0.161 0.000 2.552 210 S HA 0.457 4.925 4.470 -0.003 0.000 0.272 210 S C -1.570 172.840 174.600 -0.317 0.000 1.150 210 S CA -1.065 56.970 58.200 -0.276 0.000 0.849 210 S CB 1.759 64.823 63.200 -0.228 0.000 1.113 210 S HN 1.051 nan 8.310 nan 0.000 0.458 211 Q N 0.821 120.304 119.800 -0.529 0.000 2.353 211 Q HA 0.472 4.810 4.340 -0.003 0.000 0.268 211 Q C -1.616 174.303 176.000 -0.135 0.000 1.045 211 Q CA -0.586 55.021 55.803 -0.326 0.000 0.811 211 Q CB 1.798 30.335 28.738 -0.334 0.000 1.305 211 Q HN 0.769 nan 8.270 nan 0.000 0.447 212 D N 0.703 121.075 120.400 -0.047 0.000 2.348 212 D HA 0.233 4.871 4.640 -0.003 0.000 0.249 212 D C -1.228 175.116 176.300 0.073 0.000 1.110 212 D CA -0.033 54.019 54.000 0.087 0.000 0.967 212 D CB 0.745 41.589 40.800 0.074 0.000 1.139 212 D HN 0.525 nan 8.370 nan 0.000 0.466 213 H N 1.613 120.730 119.070 0.078 0.000 2.791 213 H HA 0.246 4.800 4.556 -0.003 0.000 0.272 213 H C 0.584 175.965 175.328 0.089 0.000 1.188 213 H CA -0.581 55.523 56.048 0.094 0.000 1.436 213 H CB 1.420 31.250 29.762 0.112 0.000 1.467 213 H HN 0.097 nan 8.280 nan 0.000 0.500 214 K N 1.031 121.520 120.400 0.148 0.000 2.217 214 K HA 0.089 4.407 4.320 -0.003 0.000 0.202 214 K C 0.758 177.425 176.600 0.112 0.000 1.051 214 K CA 0.507 56.865 56.287 0.118 0.000 0.952 214 K CB 0.375 32.921 32.500 0.078 0.000 0.736 214 K HN 0.352 nan 8.250 nan 0.000 0.453 215 R N 1.002 121.573 120.500 0.118 0.000 2.457 215 R HA 0.092 4.430 4.340 -0.003 0.000 0.284 215 R C 1.367 177.740 176.300 0.120 0.000 1.024 215 R CA -0.246 55.910 56.100 0.095 0.000 1.025 215 R CB 0.937 31.290 30.300 0.089 0.000 1.063 215 R HN -0.006 nan 8.270 nan 0.000 0.493 216 L N 2.484 123.766 121.223 0.097 0.000 2.156 216 L HA 0.052 4.390 4.340 -0.003 0.000 0.208 216 L C 0.146 177.169 176.870 0.254 0.000 1.095 216 L CA 1.702 56.637 54.840 0.158 0.000 0.770 216 L CB 0.149 42.255 42.059 0.078 0.000 0.914 216 L HN 0.387 nan 8.230 nan 0.000 0.439 217 L N -0.904 120.416 121.223 0.161 0.000 2.319 217 L HA 0.405 4.743 4.340 -0.003 0.000 0.267 217 L C -0.236 176.711 176.870 0.129 0.000 1.011 217 L CA -1.338 53.602 54.840 0.166 0.000 0.818 217 L CB 0.672 42.778 42.059 0.079 0.000 1.316 217 L HN -0.208 nan 8.230 nan 0.000 0.432 218 D N 1.089 121.558 120.400 0.115 0.000 2.474 218 D HA -0.045 4.593 4.640 -0.003 0.000 0.232 218 D C 0.290 176.635 176.300 0.074 0.000 1.177 218 D CA 0.672 54.724 54.000 0.087 0.000 0.876 218 D CB 0.247 41.080 40.800 0.055 0.000 1.208 218 D HN 0.594 nan 8.370 nan 0.000 0.464 219 E N 0.454 120.699 120.200 0.075 0.000 2.328 219 E HA -0.258 4.090 4.350 -0.003 0.000 0.233 219 E C -0.824 175.818 176.600 0.070 0.000 1.219 219 E CA 0.556 56.996 56.400 0.068 0.000 0.717 219 E CB -1.243 28.485 29.700 0.047 0.000 1.210 219 E HN 0.513 nan 8.360 nan 0.000 0.381 220 D N -0.297 120.157 120.400 0.089 0.000 2.779 220 D HA -0.214 4.424 4.640 -0.003 0.000 0.223 220 D C 0.026 176.368 176.300 0.070 0.000 1.227 220 D CA 1.414 55.469 54.000 0.091 0.000 0.653 220 D CB -0.399 40.453 40.800 0.086 0.000 0.973 220 D HN 0.418 nan 8.370 nan 0.000 0.402 221 K N -0.106 120.333 120.400 0.064 0.000 2.123 221 K HA 0.670 4.988 4.320 -0.003 0.000 0.248 221 K C 0.798 177.423 176.600 0.040 0.000 0.969 221 K CA -0.037 56.277 56.287 0.044 0.000 0.882 221 K CB 2.034 34.554 32.500 0.033 0.000 1.080 221 K HN 0.312 nan 8.250 nan 0.000 0.441 222 G N 1.058 109.870 108.800 0.020 0.000 2.434 222 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.671 222 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.671 222 G C -3.017 171.883 174.900 -0.000 0.000 1.280 222 G CA -1.226 43.875 45.100 0.002 0.000 0.975 222 G HN 0.411 nan 8.290 nan 0.000 0.510 223 P HA 0.229 nan 4.420 nan 0.000 0.274 223 P C -0.218 177.066 177.300 -0.027 0.000 1.246 223 P CA -0.637 62.443 63.100 -0.033 0.000 0.795 223 P CB 0.558 32.216 31.700 -0.070 0.000 1.006 224 N N -0.044 118.644 118.700 -0.021 0.000 2.530 224 N HA 0.167 4.905 4.740 -0.003 0.000 0.273 224 N C 0.147 175.621 175.510 -0.059 0.000 1.173 224 N CA 0.366 53.410 53.050 -0.010 0.000 0.967 224 N CB 0.722 39.218 38.487 0.015 0.000 1.109 224 N HN 0.514 nan 8.380 nan 0.000 0.453 225 T N -1.279 113.257 114.554 -0.030 0.000 2.762 225 T HA 0.455 4.803 4.350 -0.003 0.000 0.272 225 T C 1.133 175.878 174.700 0.075 0.000 0.982 225 T CA -0.448 61.613 62.100 -0.066 0.000 1.013 225 T CB 0.937 69.764 68.868 -0.069 0.000 1.309 225 T HN 0.306 nan 8.240 nan 0.000 0.572 226 G N -1.135 107.796 108.800 0.218 0.000 2.920 226 G HA2 0.488 4.446 3.960 -0.003 0.000 0.208 226 G HA3 0.488 4.446 3.960 -0.003 0.000 0.208 226 G C 0.813 175.805 174.900 0.153 0.000 1.159 226 G CA -0.003 45.208 45.100 0.186 0.000 0.784 226 G HN 1.638 nan 8.290 nan 0.000 0.535 227 G N -0.528 108.376 108.800 0.174 0.000 2.957 227 G HA2 0.092 4.050 3.960 -0.003 0.000 0.636 227 G HA3 0.092 4.050 3.960 -0.003 0.000 0.636 227 G C 0.102 175.094 174.900 0.153 0.000 1.401 227 G CA -0.553 44.633 45.100 0.143 0.000 0.941 227 G HN -0.059 nan 8.290 nan 0.000 0.610 228 M N 0.878 120.576 119.600 0.164 0.000 2.371 228 M HA 0.350 4.828 4.480 -0.003 0.000 0.246 228 M C 1.152 177.488 176.300 0.060 0.000 1.103 228 M CA 0.968 56.349 55.300 0.135 0.000 1.010 228 M CB 0.116 32.810 32.600 0.157 0.000 1.457 228 M HN 1.701 nan 8.290 nan 0.000 0.486 229 G N -0.324 108.516 108.800 0.067 0.000 2.328 229 G HA2 0.621 4.579 3.960 -0.003 0.000 0.295 229 G HA3 0.621 4.579 3.960 -0.003 0.000 0.295 229 G C -2.200 172.763 174.900 0.104 0.000 1.413 229 G CA -0.185 44.910 45.100 -0.008 0.000 0.817 229 G HN 0.332 nan 8.290 nan 0.000 0.546 230 A N -0.949 121.921 122.820 0.083 0.000 2.609 230 A HA 1.019 5.337 4.320 -0.003 0.000 0.291 230 A C -1.301 176.378 177.584 0.157 0.000 1.096 230 A CA -0.298 51.824 52.037 0.141 0.000 0.684 230 A CB 1.428 20.432 19.000 0.006 0.000 1.282 230 A HN 2.331 nan 8.150 nan 0.000 0.412 231 Y N -1.707 118.637 120.300 0.073 0.000 2.625 231 Y HA 0.878 5.426 4.550 -0.003 0.000 0.338 231 Y C -0.464 175.467 175.900 0.053 0.000 1.123 231 Y CA -0.797 57.335 58.100 0.054 0.000 1.046 231 Y CB 1.234 39.742 38.460 0.080 0.000 1.299 231 Y HN 0.873 nan 8.280 nan 0.000 0.464 232 S N 2.630 118.376 115.700 0.077 0.000 2.540 232 S HA 0.668 5.136 4.470 -0.003 0.000 0.275 232 S C -3.063 171.620 174.600 0.139 0.000 1.123 232 S CA -1.712 56.495 58.200 0.012 0.000 0.907 232 S CB 1.957 65.137 63.200 -0.034 0.000 1.081 232 S HN 0.596 nan 8.310 nan 0.000 0.476 233 P HA 0.223 nan 4.420 nan 0.000 0.276 233 P C -0.836 176.534 177.300 0.117 0.000 1.252 233 P CA -0.288 62.809 63.100 -0.005 0.000 0.802 233 P CB 0.681 32.338 31.700 -0.072 0.000 1.035 234 T N 1.625 116.180 114.554 0.001 0.000 2.758 234 T HA 0.324 4.672 4.350 -0.003 0.000 0.285 234 T C -1.398 173.312 174.700 0.017 0.000 0.981 234 T CA -2.409 59.716 62.100 0.041 0.000 0.965 234 T CB 0.335 69.099 68.868 -0.174 0.000 0.927 234 T HN 0.277 nan 8.240 nan 0.000 0.448 235 P HA -0.039 nan 4.420 nan 0.000 0.231 235 P C 1.595 178.638 177.300 -0.429 0.000 1.158 235 P CA 0.421 63.462 63.100 -0.098 0.000 0.763 235 P CB 0.027 31.732 31.700 0.008 0.000 0.805 236 V N 0.926 120.549 119.914 -0.485 0.000 2.250 236 V HA -0.205 3.913 4.120 -0.003 0.000 0.250 236 V C 1.871 177.831 176.094 -0.223 0.000 1.060 236 V CA 1.481 63.514 62.300 -0.444 0.000 1.030 236 V CB -0.920 30.782 31.823 -0.202 0.000 0.643 236 V HN 0.102 nan 8.190 nan 0.000 0.445 237 I N 2.906 123.401 120.570 -0.124 0.000 2.241 237 I HA 0.147 4.315 4.170 -0.003 0.000 0.294 237 I C 0.749 176.844 176.117 -0.036 0.000 1.145 237 I CA -0.002 61.268 61.300 -0.048 0.000 1.261 237 I CB -0.591 37.425 38.000 0.026 0.000 1.475 237 I HN 0.560 nan 8.210 nan 0.000 0.533 238 N N 4.194 122.864 118.700 -0.050 0.000 2.431 238 N HA 0.111 4.849 4.740 -0.003 0.000 0.289 238 N C 0.779 176.292 175.510 0.004 0.000 1.277 238 N CA -0.762 52.279 53.050 -0.015 0.000 0.972 238 N CB 0.960 39.441 38.487 -0.009 0.000 1.143 238 N HN 0.383 nan 8.380 nan 0.000 0.578 239 E N 0.356 120.567 120.200 0.018 0.000 2.070 239 E HA -0.266 4.082 4.350 -0.003 0.000 0.197 239 E C 1.658 178.264 176.600 0.010 0.000 1.004 239 E CA 1.981 58.394 56.400 0.022 0.000 0.805 239 E CB -0.068 29.649 29.700 0.029 0.000 0.744 239 E HN 0.690 nan 8.360 nan 0.000 0.451 240 E N -0.202 120.003 120.200 0.008 0.000 2.077 240 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 240 E C 2.167 178.757 176.600 -0.017 0.000 0.989 240 E CA 1.456 57.856 56.400 0.001 0.000 0.800 240 E CB -0.204 29.499 29.700 0.006 0.000 0.746 240 E HN 0.116 nan 8.360 nan 0.000 0.452 241 V N 1.497 121.395 119.914 -0.026 0.000 2.379 241 V HA -0.226 3.892 4.120 -0.003 0.000 0.245 241 V C 2.465 178.503 176.094 -0.092 0.000 1.044 241 V CA 1.996 64.264 62.300 -0.052 0.000 1.036 241 V CB -0.530 31.263 31.823 -0.050 0.000 0.664 241 V HN 0.307 nan 8.190 nan 0.000 0.453 242 E N 0.762 120.920 120.200 -0.071 0.000 2.023 242 E HA -0.304 4.044 4.350 -0.003 0.000 0.196 242 E C 2.254 178.776 176.600 -0.131 0.000 1.003 242 E CA 1.866 58.198 56.400 -0.113 0.000 0.809 242 E CB -0.172 29.541 29.700 0.022 0.000 0.755 242 E HN 0.497 nan 8.360 nan 0.000 0.449 243 K N -0.052 120.320 120.400 -0.046 0.000 2.107 243 K HA -0.229 4.089 4.320 -0.003 0.000 0.211 243 K C 2.383 178.955 176.600 -0.048 0.000 1.049 243 K CA 1.980 58.252 56.287 -0.024 0.000 0.927 243 K CB -0.123 32.377 32.500 0.000 0.000 0.714 243 K HN 0.119 nan 8.250 nan 0.000 0.452 244 R N 0.233 120.695 120.500 -0.063 0.000 2.092 244 R HA -0.062 4.276 4.340 -0.003 0.000 0.231 244 R C 2.308 178.545 176.300 -0.105 0.000 1.119 244 R CA 1.353 57.413 56.100 -0.066 0.000 0.970 244 R CB -0.292 29.975 30.300 -0.055 0.000 0.864 244 R HN 0.240 nan 8.270 nan 0.000 0.440 245 I N 0.545 121.004 120.570 -0.185 0.000 2.252 245 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 245 I C 2.252 178.212 176.117 -0.261 0.000 1.102 245 I CA 1.405 62.539 61.300 -0.277 0.000 1.385 245 I CB -0.303 37.396 38.000 -0.501 0.000 1.064 245 I HN 0.113 nan 8.210 nan 0.000 0.414 246 R N 0.986 121.346 120.500 -0.234 0.000 2.066 246 R HA -0.101 4.237 4.340 -0.003 0.000 0.232 246 R C 2.131 178.398 176.300 -0.055 0.000 1.131 246 R CA 1.197 57.240 56.100 -0.096 0.000 0.955 246 R CB -0.479 29.887 30.300 0.110 0.000 0.851 246 R HN 0.438 nan 8.270 nan 0.000 0.432 247 E N 1.386 121.570 120.200 -0.026 0.000 2.007 247 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 247 E C 1.895 178.481 176.600 -0.023 0.000 0.999 247 E CA 1.553 57.946 56.400 -0.011 0.000 0.811 247 E CB -0.047 29.652 29.700 -0.001 0.000 0.762 247 E HN 0.499 nan 8.360 nan 0.000 0.450 248 E N -0.068 120.114 120.200 -0.029 0.000 2.427 248 E HA -0.038 4.310 4.350 -0.003 0.000 0.196 248 E C 1.785 178.383 176.600 -0.003 0.000 1.028 248 E CA 0.430 56.822 56.400 -0.013 0.000 0.864 248 E CB 0.356 30.048 29.700 -0.013 0.000 0.813 248 E HN 0.285 nan 8.360 nan 0.000 0.514 249 I N -0.227 120.326 120.570 -0.029 0.000 3.534 249 I HA -0.049 4.119 4.170 -0.003 0.000 0.251 249 I C 2.260 178.377 176.117 -0.000 0.000 1.136 249 I CA 0.373 61.680 61.300 0.012 0.000 1.475 249 I CB -0.715 37.280 38.000 -0.007 0.000 1.526 249 I HN -0.057 nan 8.210 nan 0.000 0.454 250 V N 1.745 121.605 119.914 -0.090 0.000 2.244 250 V HA -0.219 3.899 4.120 -0.003 0.000 0.244 250 V C 2.408 178.354 176.094 -0.247 0.000 1.042 250 V CA 1.944 64.122 62.300 -0.203 0.000 1.006 250 V CB -0.868 30.714 31.823 -0.402 0.000 0.641 250 V HN 0.380 nan 8.190 nan 0.000 0.446 251 E N -0.081 119.981 120.200 -0.231 0.000 2.160 251 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 251 E C 2.424 178.980 176.600 -0.073 0.000 0.991 251 E CA 1.071 57.396 56.400 -0.126 0.000 0.810 251 E CB -0.169 29.513 29.700 -0.030 0.000 0.742 251 E HN 0.541 nan 8.360 nan 0.000 0.466 252 R N 0.409 120.879 120.500 -0.050 0.000 2.073 252 R HA -0.047 4.291 4.340 -0.003 0.000 0.229 252 R C 2.465 178.734 176.300 -0.052 0.000 1.120 252 R CA 0.759 56.838 56.100 -0.034 0.000 0.967 252 R CB -0.585 29.728 30.300 0.022 0.000 0.862 252 R HN 0.047 nan 8.270 nan 0.000 0.436 253 V N 2.148 122.061 119.914 -0.002 0.000 2.215 253 V HA -0.311 3.807 4.120 -0.003 0.000 0.249 253 V C 2.337 178.386 176.094 -0.076 0.000 1.054 253 V CA 2.117 64.425 62.300 0.014 0.000 1.012 253 V CB -0.488 31.247 31.823 -0.148 0.000 0.639 253 V HN 0.137 nan 8.190 nan 0.000 0.448 254 I N 0.427 120.913 120.570 -0.140 0.000 2.229 254 I HA -0.329 3.839 4.170 -0.003 0.000 0.250 254 I C 2.451 178.506 176.117 -0.104 0.000 1.096 254 I CA 2.118 63.351 61.300 -0.112 0.000 1.358 254 I CB -0.682 37.273 38.000 -0.075 0.000 1.047 254 I HN 0.506 nan 8.210 nan 0.000 0.422 255 K N -0.348 119.970 120.400 -0.138 0.000 2.167 255 K HA 0.086 4.404 4.320 -0.003 0.000 0.203 255 K C 2.277 178.628 176.600 -0.416 0.000 1.052 255 K CA 1.171 57.349 56.287 -0.181 0.000 0.956 255 K CB -0.962 31.468 32.500 -0.117 0.000 0.735 255 K HN 0.320 nan 8.250 nan 0.000 0.451 256 G N 2.705 111.092 108.800 -0.689 0.000 2.529 256 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.219 256 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.219 256 G C 1.552 176.115 174.900 -0.562 0.000 1.177 256 G CA 1.039 45.282 45.100 -1.427 0.000 0.773 256 G HN 0.165 nan 8.290 nan 0.000 0.573 257 L N 0.220 121.403 121.223 -0.067 0.000 2.191 257 L HA -0.006 4.332 4.340 -0.003 0.000 0.212 257 L C 2.786 179.677 176.870 0.035 0.000 1.103 257 L CA 1.528 56.421 54.840 0.088 0.000 0.769 257 L CB -0.187 41.891 42.059 0.033 0.000 0.908 257 L HN 0.289 nan 8.230 nan 0.000 0.438 258 K N 0.387 120.760 120.400 -0.044 0.000 2.166 258 K HA -0.099 4.219 4.320 -0.003 0.000 0.201 258 K C 1.686 178.282 176.600 -0.006 0.000 1.052 258 K CA 0.818 57.104 56.287 -0.002 0.000 0.969 258 K CB 0.118 32.612 32.500 -0.011 0.000 0.761 258 K HN 0.290 nan 8.250 nan 0.000 0.459 259 E N 0.537 120.701 120.200 -0.059 0.000 2.338 259 E HA -0.109 4.239 4.350 -0.003 0.000 0.197 259 E C 0.882 177.526 176.600 0.074 0.000 1.007 259 E CA 0.550 56.963 56.400 0.022 0.000 0.849 259 E CB 0.255 30.011 29.700 0.093 0.000 0.774 259 E HN 0.305 nan 8.360 nan 0.000 0.506 260 E N -0.128 120.114 120.200 0.071 0.000 2.465 260 E HA 0.045 4.393 4.350 -0.003 0.000 0.191 260 E C 0.842 177.509 176.600 0.112 0.000 1.053 260 E CA 0.140 56.614 56.400 0.123 0.000 0.869 260 E CB 0.300 30.119 29.700 0.198 0.000 0.977 260 E HN 0.253 nan 8.360 nan 0.000 0.483 261 G N 2.626 111.477 108.800 0.086 0.000 2.410 261 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.286 261 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.286 261 G C 0.152 175.124 174.900 0.121 0.000 0.884 261 G CA 0.178 45.330 45.100 0.087 0.000 1.130 261 G HN 0.112 nan 8.290 nan 0.000 0.492 262 I N 0.354 121.014 120.570 0.150 0.000 2.325 262 I HA 0.258 4.426 4.170 -0.003 0.000 0.291 262 I C 0.235 176.476 176.117 0.206 0.000 1.019 262 I CA -2.047 59.359 61.300 0.176 0.000 1.302 262 I CB 0.663 38.788 38.000 0.207 0.000 1.401 262 I HN 0.230 nan 8.210 nan 0.000 0.485 263 Y N 8.039 128.366 120.300 0.044 0.000 2.350 263 Y HA 0.268 4.817 4.550 -0.003 0.000 0.340 263 Y C -1.163 174.744 175.900 0.012 0.000 1.006 263 Y CA -0.735 57.377 58.100 0.021 0.000 1.166 263 Y CB 0.638 39.083 38.460 -0.024 0.000 1.168 263 Y HN 0.471 nan 8.280 nan 0.000 0.502 264 Y N 7.536 127.490 120.300 -0.577 0.000 2.402 264 Y HA 0.463 5.011 4.550 -0.003 0.000 0.332 264 Y C -0.698 174.761 175.900 -0.736 0.000 0.960 264 Y CA -0.791 57.000 58.100 -0.516 0.000 1.228 264 Y CB 0.408 38.698 38.460 -0.283 0.000 1.120 264 Y HN 0.696 nan 8.280 nan 0.000 0.491 265 R N 4.177 124.147 120.500 -0.882 0.000 2.437 265 R HA 0.826 5.164 4.340 -0.003 0.000 0.310 265 R C -0.553 175.245 176.300 -0.836 0.000 0.955 265 R CA 0.160 55.822 56.100 -0.731 0.000 0.851 265 R CB 1.161 31.018 30.300 -0.739 0.000 1.161 265 R HN 0.818 nan 8.270 nan 0.000 0.446 266 G N 2.358 110.714 108.800 -0.741 0.000 2.350 266 G HA2 0.071 4.029 3.960 -0.003 0.000 0.282 266 G HA3 0.071 4.029 3.960 -0.003 0.000 0.282 266 G C -1.494 173.451 174.900 0.075 0.000 1.314 266 G CA -0.933 43.709 45.100 -0.764 0.000 0.915 266 G HN 0.304 nan 8.290 nan 0.000 0.499 267 F N -0.105 120.149 119.950 0.506 0.000 2.429 267 F HA 0.660 5.186 4.527 -0.003 0.000 0.348 267 F C 0.525 176.547 175.800 0.371 0.000 1.109 267 F CA -0.682 57.548 58.000 0.383 0.000 1.232 267 F CB 1.421 40.585 39.000 0.274 0.000 1.157 267 F HN 0.385 nan 8.300 nan 0.000 0.564 268 L N 5.035 126.548 121.223 0.482 0.000 2.372 268 L HA 0.411 4.749 4.340 -0.003 0.000 0.273 268 L C -1.643 175.448 176.870 0.369 0.000 0.989 268 L CA -0.871 54.171 54.840 0.337 0.000 0.841 268 L CB 0.728 42.829 42.059 0.070 0.000 1.225 268 L HN 0.504 nan 8.230 nan 0.000 0.414 269 Y N 5.109 125.540 120.300 0.218 0.000 2.341 269 Y HA 0.744 5.292 4.550 -0.004 0.000 0.340 269 Y C -0.412 175.600 175.900 0.187 0.000 0.997 269 Y CA -1.485 56.708 58.100 0.156 0.000 1.149 269 Y CB 1.327 39.846 38.460 0.100 0.000 1.171 269 Y HN 0.769 nan 8.280 nan 0.000 0.494 270 A N 5.220 128.166 122.820 0.211 0.000 2.294 270 A HA 0.555 4.873 4.320 -0.003 0.000 0.316 270 A C 0.512 177.957 177.584 -0.231 0.000 1.359 270 A CA -0.177 51.842 52.037 -0.030 0.000 0.956 270 A CB -0.545 18.520 19.000 0.107 0.000 1.155 270 A HN 1.135 nan 8.150 nan 0.000 0.544 271 G N 2.641 111.133 108.800 -0.514 0.000 2.389 271 G HA2 0.476 4.434 3.960 -0.003 0.000 0.287 271 G HA3 0.476 4.434 3.960 -0.003 0.000 0.287 271 G C -0.256 174.514 174.900 -0.216 0.000 1.126 271 G CA -0.119 44.773 45.100 -0.347 0.000 1.073 271 G HN 0.677 nan 8.290 nan 0.000 0.429 272 L N 2.404 123.555 121.223 -0.120 0.000 2.334 272 L HA 0.495 4.833 4.340 -0.003 0.000 0.276 272 L C -0.041 176.775 176.870 -0.091 0.000 1.014 272 L CA -1.177 53.602 54.840 -0.102 0.000 0.815 272 L CB 2.216 44.240 42.059 -0.057 0.000 1.268 272 L HN 0.338 nan 8.230 nan 0.000 0.428 273 M N 4.260 123.799 119.600 -0.102 0.000 2.061 273 M HA 0.354 4.832 4.480 -0.003 0.000 0.346 273 M C -0.489 175.767 176.300 -0.073 0.000 1.112 273 M CA -0.789 54.453 55.300 -0.097 0.000 1.021 273 M CB 0.483 33.007 32.600 -0.126 0.000 1.530 273 M HN 0.212 nan 8.290 nan 0.000 0.437 274 I N 5.530 126.067 120.570 -0.053 0.000 2.349 274 I HA 0.093 4.261 4.170 -0.003 0.000 0.302 274 I C 0.786 176.886 176.117 -0.029 0.000 1.180 274 I CA 0.011 61.288 61.300 -0.038 0.000 1.405 274 I CB -1.786 36.197 38.000 -0.028 0.000 1.474 274 I HN 0.647 nan 8.210 nan 0.000 0.632 275 T N 2.381 116.912 114.554 -0.038 0.000 2.766 275 T HA 0.206 4.554 4.350 -0.003 0.000 0.295 275 T C 1.382 176.076 174.700 -0.009 0.000 1.024 275 T CA -0.609 61.473 62.100 -0.030 0.000 1.018 275 T CB 1.111 69.957 68.868 -0.036 0.000 1.002 275 T HN 0.634 nan 8.240 nan 0.000 0.532 276 K N 0.161 120.562 120.400 0.001 0.000 2.097 276 K HA -0.094 4.224 4.320 -0.003 0.000 0.206 276 K C 0.834 177.437 176.600 0.004 0.000 1.049 276 K CA 1.232 57.524 56.287 0.010 0.000 0.933 276 K CB -0.304 32.206 32.500 0.016 0.000 0.717 276 K HN 0.464 nan 8.250 nan 0.000 0.442 277 E N 1.552 121.751 120.200 -0.002 0.000 2.528 277 E HA 0.207 4.555 4.350 -0.003 0.000 0.237 277 E C 0.358 176.952 176.600 -0.010 0.000 1.408 277 E CA 0.533 56.931 56.400 -0.003 0.000 1.571 277 E CB -0.291 29.407 29.700 -0.003 0.000 1.395 277 E HN 0.515 nan 8.360 nan 0.000 0.438 278 G N 1.392 110.185 108.800 -0.012 0.000 2.828 278 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.463 278 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.463 278 G C -2.683 172.198 174.900 -0.032 0.000 1.394 278 G CA -0.853 44.235 45.100 -0.020 0.000 0.862 278 G HN 0.171 nan 8.290 nan 0.000 0.540 279 P HA 0.381 nan 4.420 nan 0.000 0.280 279 P C -0.613 176.652 177.300 -0.059 0.000 1.244 279 P CA 0.044 63.110 63.100 -0.057 0.000 0.784 279 P CB 1.029 32.685 31.700 -0.072 0.000 0.913 280 K N 1.409 121.767 120.400 -0.070 0.000 2.328 280 K HA 0.520 4.838 4.320 -0.003 0.000 0.246 280 K C -0.730 175.797 176.600 -0.122 0.000 0.955 280 K CA -1.272 54.967 56.287 -0.080 0.000 0.817 280 K CB 1.842 34.303 32.500 -0.066 0.000 1.208 280 K HN 0.091 nan 8.250 nan 0.000 0.432 281 V N 4.019 123.837 119.914 -0.160 0.000 2.427 281 V HA 0.049 4.167 4.120 -0.003 0.000 0.268 281 V C 1.358 177.297 176.094 -0.258 0.000 1.046 281 V CA -0.156 61.977 62.300 -0.278 0.000 0.970 281 V CB 0.340 31.873 31.823 -0.484 0.000 1.001 281 V HN 0.709 nan 8.190 nan 0.000 0.476 282 L N 3.809 124.883 121.223 -0.249 0.000 2.095 282 L HA 0.150 4.488 4.340 -0.003 0.000 0.204 282 L C 0.939 177.668 176.870 -0.234 0.000 1.080 282 L CA 1.036 55.757 54.840 -0.198 0.000 0.759 282 L CB -0.038 41.925 42.059 -0.160 0.000 0.914 282 L HN 0.899 nan 8.230 nan 0.000 0.439 283 E N -1.854 118.138 120.200 -0.347 0.000 2.422 283 E HA 0.347 4.695 4.350 -0.003 0.000 0.280 283 E C -1.532 174.723 176.600 -0.575 0.000 1.091 283 E CA -0.829 55.336 56.400 -0.391 0.000 0.849 283 E CB 0.893 30.470 29.700 -0.205 0.000 1.353 283 E HN -0.240 nan 8.360 nan 0.000 0.449 284 F N 0.801 120.668 119.950 -0.139 0.000 2.450 284 F HA 0.494 5.019 4.527 -0.003 0.000 0.332 284 F C 0.282 176.007 175.800 -0.124 0.000 1.093 284 F CA -0.681 57.233 58.000 -0.143 0.000 1.003 284 F CB 1.550 40.492 39.000 -0.096 0.000 1.151 284 F HN 0.288 nan 8.300 nan 0.000 0.474 285 N N 0.683 119.448 118.700 0.108 0.000 2.319 285 N HA 0.383 5.121 4.740 -0.003 0.000 0.305 285 N C -0.118 175.550 175.510 0.264 0.000 1.103 285 N CA -0.479 52.666 53.050 0.160 0.000 0.815 285 N CB 2.495 41.088 38.487 0.176 0.000 1.288 285 N HN 0.470 nan 8.380 nan 0.000 0.493 286 V N -0.919 119.133 119.914 0.230 0.000 3.170 286 V HA 0.450 4.568 4.120 -0.003 0.000 0.354 286 V C -0.269 175.990 176.094 0.276 0.000 1.350 286 V CA -0.016 62.439 62.300 0.258 0.000 1.244 286 V CB -1.211 30.713 31.823 0.167 0.000 1.222 286 V HN 0.641 nan 8.190 nan 0.000 0.478 287 R N -1.105 119.593 120.500 0.330 0.000 2.829 287 R HA 0.619 4.957 4.340 -0.003 0.000 0.267 287 R C -0.986 175.447 176.300 0.222 0.000 1.051 287 R CA -1.246 55.058 56.100 0.340 0.000 0.927 287 R CB 0.101 30.532 30.300 0.218 0.000 1.292 287 R HN 0.109 nan 8.270 nan 0.000 0.445 288 L N 0.876 122.082 121.223 -0.028 0.000 2.461 288 L HA 0.469 4.807 4.340 -0.003 0.000 0.272 288 L C 1.068 177.804 176.870 -0.223 0.000 1.197 288 L CA 0.135 54.798 54.840 -0.295 0.000 0.836 288 L CB 0.607 42.382 42.059 -0.473 0.000 1.105 288 L HN 0.882 nan 8.230 nan 0.000 0.477 289 G N 0.649 109.156 108.800 -0.487 0.000 2.476 289 G HA2 0.174 4.132 3.960 -0.003 0.000 0.269 289 G HA3 0.174 4.132 3.960 -0.003 0.000 0.269 289 G C -0.960 173.791 174.900 -0.248 0.000 1.195 289 G CA -0.300 44.581 45.100 -0.366 0.000 0.843 289 G HN 0.589 nan 8.290 nan 0.000 0.545 290 D N 1.218 121.545 120.400 -0.122 0.000 2.441 290 D HA 0.376 5.014 4.640 -0.003 0.000 0.231 290 D C -1.878 174.393 176.300 -0.048 0.000 1.073 290 D CA -1.779 52.160 54.000 -0.101 0.000 0.850 290 D CB 2.394 43.154 40.800 -0.066 0.000 1.062 290 D HN 0.068 nan 8.370 nan 0.000 0.524 291 P HA 0.236 nan 4.420 nan 0.000 0.272 291 P C 0.617 177.823 177.300 -0.156 0.000 1.408 291 P CA -0.007 63.028 63.100 -0.109 0.000 0.996 291 P CB 0.879 32.541 31.700 -0.063 0.000 1.481 292 E N 1.165 121.252 120.200 -0.188 0.000 2.097 292 E HA -0.189 4.159 4.350 -0.003 0.000 0.196 292 E C 2.135 178.559 176.600 -0.293 0.000 1.000 292 E CA 1.939 58.189 56.400 -0.249 0.000 0.804 292 E CB -0.851 28.639 29.700 -0.350 0.000 0.740 292 E HN 0.212 nan 8.360 nan 0.000 0.454 293 A N 0.577 123.193 122.820 -0.340 0.000 2.019 293 A HA -0.282 4.036 4.320 -0.003 0.000 0.219 293 A C 1.956 179.308 177.584 -0.386 0.000 1.164 293 A CA 1.518 53.325 52.037 -0.383 0.000 0.644 293 A CB -0.429 18.329 19.000 -0.403 0.000 0.805 293 A HN 0.131 nan 8.150 nan 0.000 0.449 294 Q N 0.158 119.734 119.800 -0.374 0.000 1.998 294 Q HA -0.155 4.183 4.340 -0.003 0.000 0.209 294 Q C -0.276 175.601 176.000 -0.206 0.000 1.002 294 Q CA 2.708 58.271 55.803 -0.401 0.000 0.858 294 Q CB -1.382 27.200 28.738 -0.260 0.000 0.932 294 Q HN 0.580 nan 8.270 nan 0.000 0.416 295 P HA -0.102 nan 4.420 nan 0.000 0.217 295 P C 0.982 178.224 177.300 -0.096 0.000 1.154 295 P CA 0.927 63.966 63.100 -0.102 0.000 0.841 295 P CB 0.007 31.666 31.700 -0.068 0.000 0.788 296 I N 0.336 120.813 120.570 -0.155 0.000 2.091 296 I HA -0.255 3.913 4.170 -0.003 0.000 0.240 296 I C 2.675 178.691 176.117 -0.168 0.000 1.046 296 I CA 1.307 62.499 61.300 -0.180 0.000 1.306 296 I CB -1.833 36.005 38.000 -0.271 0.000 1.018 296 I HN -0.085 nan 8.210 nan 0.000 0.404 297 L N -1.193 119.902 121.223 -0.213 0.000 2.201 297 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 297 L C 2.451 179.385 176.870 0.105 0.000 1.105 297 L CA 0.981 55.704 54.840 -0.195 0.000 0.775 297 L CB -0.368 41.529 42.059 -0.270 0.000 0.913 297 L HN 0.263 nan 8.230 nan 0.000 0.440 298 M N -1.304 118.392 119.600 0.160 0.000 2.374 298 M HA -0.123 4.355 4.480 -0.003 0.000 0.264 298 M C 1.959 178.494 176.300 0.392 0.000 1.067 298 M CA 1.321 56.849 55.300 0.381 0.000 1.103 298 M CB -0.073 32.546 32.600 0.032 0.000 1.402 298 M HN 0.088 nan 8.290 nan 0.000 0.444 299 R N -0.306 120.305 120.500 0.186 0.000 2.308 299 R HA 0.206 4.544 4.340 -0.003 0.000 0.202 299 R C -0.149 176.192 176.300 0.068 0.000 0.898 299 R CA 0.152 56.340 56.100 0.147 0.000 1.046 299 R CB 0.476 30.810 30.300 0.056 0.000 1.026 299 R HN 0.135 nan 8.270 nan 0.000 0.512 300 V N 2.366 122.297 119.914 0.029 0.000 2.415 300 V HA 0.049 4.167 4.120 -0.003 0.000 0.267 300 V C 1.350 177.449 176.094 0.009 0.000 1.042 300 V CA 0.420 62.712 62.300 -0.013 0.000 1.000 300 V CB 1.293 33.056 31.823 -0.101 0.000 1.015 300 V HN 0.121 nan 8.190 nan 0.000 0.478 301 K N 3.179 123.586 120.400 0.012 0.000 2.166 301 K HA 0.028 4.346 4.320 -0.003 0.000 0.201 301 K C 1.189 177.785 176.600 -0.007 0.000 1.052 301 K CA 0.356 56.645 56.287 0.004 0.000 0.969 301 K CB 0.184 32.691 32.500 0.010 0.000 0.761 301 K HN 0.861 nan 8.250 nan 0.000 0.459 302 N N 0.921 119.618 118.700 -0.006 0.000 2.374 302 N HA -0.078 4.660 4.740 -0.003 0.000 0.284 302 N C -0.400 175.105 175.510 -0.009 0.000 1.280 302 N CA -0.099 52.937 53.050 -0.023 0.000 0.963 302 N CB 0.073 38.508 38.487 -0.086 0.000 1.141 302 N HN -0.157 nan 8.380 nan 0.000 0.565 303 D N -0.760 119.631 120.400 -0.016 0.000 2.347 303 D HA 0.097 4.735 4.640 -0.003 0.000 0.235 303 D C -0.071 176.254 176.300 0.042 0.000 1.149 303 D CA -0.554 53.448 54.000 0.003 0.000 0.850 303 D CB 0.031 40.818 40.800 -0.022 0.000 1.061 303 D HN 0.431 nan 8.370 nan 0.000 0.487 304 F N 4.677 124.582 119.950 -0.073 0.000 2.335 304 F HA -0.003 4.523 4.527 -0.003 0.000 0.296 304 F C 1.618 177.397 175.800 -0.035 0.000 1.091 304 F CA 0.276 58.239 58.000 -0.061 0.000 1.399 304 F CB -0.010 38.963 39.000 -0.046 0.000 1.067 304 F HN 0.414 nan 8.300 nan 0.000 0.520 305 L N 1.008 122.221 121.223 -0.017 0.000 1.976 305 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 305 L C 2.435 179.208 176.870 -0.161 0.000 1.071 305 L CA 2.480 57.276 54.840 -0.073 0.000 0.746 305 L CB -1.378 40.694 42.059 0.022 0.000 0.890 305 L HN 0.344 nan 8.230 nan 0.000 0.432 306 E N -0.989 119.142 120.200 -0.114 0.000 2.065 306 E HA -0.290 4.058 4.350 -0.003 0.000 0.201 306 E C 1.890 178.407 176.600 -0.138 0.000 1.016 306 E CA 2.357 58.684 56.400 -0.123 0.000 0.818 306 E CB -0.275 29.379 29.700 -0.077 0.000 0.749 306 E HN 0.666 nan 8.360 nan 0.000 0.453 307 T N 1.801 116.265 114.554 -0.150 0.000 2.685 307 T HA -0.219 4.129 4.350 -0.003 0.000 0.268 307 T C 1.925 176.512 174.700 -0.188 0.000 1.034 307 T CA 1.564 63.564 62.100 -0.167 0.000 1.149 307 T CB -0.279 68.480 68.868 -0.181 0.000 0.860 307 T HN 0.182 nan 8.240 nan 0.000 0.449 308 L N -0.027 120.982 121.223 -0.356 0.000 2.027 308 L HA -0.025 4.313 4.340 -0.003 0.000 0.206 308 L C 2.572 179.365 176.870 -0.127 0.000 1.074 308 L CA 1.101 55.753 54.840 -0.313 0.000 0.745 308 L CB -0.524 41.305 42.059 -0.383 0.000 0.898 308 L HN 0.261 nan 8.230 nan 0.000 0.433 309 L N -0.267 120.720 121.223 -0.393 0.000 1.990 309 L HA -0.313 4.025 4.340 -0.003 0.000 0.213 309 L C 2.191 178.990 176.870 -0.119 0.000 1.072 309 L CA 1.991 56.512 54.840 -0.532 0.000 0.755 309 L CB -0.776 41.004 42.059 -0.467 0.000 0.889 309 L HN 0.399 nan 8.230 nan 0.000 0.432 310 N N -0.621 118.050 118.700 -0.048 0.000 2.013 310 N HA -0.249 4.489 4.740 -0.003 0.000 0.195 310 N C 1.848 177.429 175.510 0.118 0.000 1.051 310 N CA 1.300 54.370 53.050 0.033 0.000 0.851 310 N CB -0.309 38.194 38.487 0.026 0.000 1.044 310 N HN 0.088 nan 8.380 nan 0.000 0.422 311 F N 1.289 121.253 119.950 0.023 0.000 2.184 311 F HA -0.299 4.226 4.527 -0.003 0.000 0.301 311 F C 2.226 178.124 175.800 0.164 0.000 1.076 311 F CA 1.355 59.411 58.000 0.094 0.000 1.295 311 F CB -0.536 38.535 39.000 0.118 0.000 1.026 311 F HN 0.162 nan 8.300 nan 0.000 0.494 312 Y N 1.636 122.043 120.300 0.178 0.000 2.207 312 Y HA -0.227 4.321 4.550 -0.004 0.000 0.287 312 Y C 2.102 177.998 175.900 -0.007 0.000 1.156 312 Y CA 2.044 60.245 58.100 0.167 0.000 1.182 312 Y CB -0.513 38.055 38.460 0.181 0.000 0.979 312 Y HN 0.400 nan 8.280 nan 0.000 0.521 313 E N -1.719 118.454 120.200 -0.044 0.000 2.548 313 E HA 0.348 4.696 4.350 -0.003 0.000 0.206 313 E C 1.278 177.802 176.600 -0.125 0.000 1.005 313 E CA 0.449 56.775 56.400 -0.123 0.000 0.951 313 E CB 0.579 30.320 29.700 0.068 0.000 1.035 313 E HN 0.447 nan 8.360 nan 0.000 0.470 314 G N 1.477 110.180 108.800 -0.162 0.000 2.284 314 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.201 314 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.201 314 G C 0.280 175.128 174.900 -0.085 0.000 0.998 314 G CA -0.183 44.825 45.100 -0.154 0.000 0.651 314 G HN 0.156 nan 8.290 nan 0.000 0.489 315 K N 0.484 120.861 120.400 -0.039 0.000 2.188 315 K HA 0.373 4.691 4.320 -0.003 0.000 0.246 315 K C -0.591 176.040 176.600 0.050 0.000 1.026 315 K CA 0.107 56.399 56.287 0.007 0.000 0.871 315 K CB 0.365 32.876 32.500 0.020 0.000 1.042 315 K HN 0.166 nan 8.250 nan 0.000 0.509 316 D N 0.653 121.096 120.400 0.071 0.000 2.248 316 D HA 0.410 5.048 4.640 -0.003 0.000 0.246 316 D C -1.305 175.070 176.300 0.124 0.000 1.027 316 D CA -0.354 53.708 54.000 0.103 0.000 0.853 316 D CB 1.790 42.632 40.800 0.071 0.000 1.243 316 D HN 0.287 nan 8.370 nan 0.000 0.462 317 V N 0.492 120.500 119.914 0.157 0.000 3.147 317 V HA 0.708 4.826 4.120 -0.003 0.000 0.306 317 V C -1.171 175.022 176.094 0.165 0.000 1.209 317 V CA -0.820 61.557 62.300 0.128 0.000 1.023 317 V CB 1.831 33.714 31.823 0.099 0.000 1.059 317 V HN 0.805 nan 8.190 nan 0.000 0.435 318 H N 1.044 120.130 119.070 0.026 0.000 2.812 318 H HA 0.845 5.399 4.556 -0.003 0.000 0.355 318 H C -0.969 174.369 175.328 0.015 0.000 1.207 318 H CA -1.330 54.726 56.048 0.013 0.000 1.217 318 H CB 2.122 31.891 29.762 0.011 0.000 1.874 318 H HN 0.720 nan 8.280 nan 0.000 0.581 319 I N 1.734 122.312 120.570 0.014 0.000 2.354 319 I HA 0.213 4.381 4.170 -0.003 0.000 0.286 319 I C -0.488 175.688 176.117 0.098 0.000 1.007 319 I CA -0.750 60.538 61.300 -0.020 0.000 1.167 319 I CB 1.405 39.413 38.000 0.014 0.000 1.320 319 I HN 0.475 nan 8.210 nan 0.000 0.458 320 K N 6.429 126.887 120.400 0.097 0.000 2.349 320 K HA 0.223 4.541 4.320 -0.003 0.000 0.289 320 K C -0.217 176.414 176.600 0.053 0.000 1.064 320 K CA -0.230 56.131 56.287 0.122 0.000 0.947 320 K CB 0.763 33.343 32.500 0.134 0.000 1.007 320 K HN 0.506 nan 8.250 nan 0.000 0.478 321 E N 2.250 122.474 120.200 0.040 0.000 2.283 321 E HA 0.009 4.357 4.350 -0.003 0.000 0.278 321 E C -0.501 176.105 176.600 0.010 0.000 1.027 321 E CA -0.426 55.983 56.400 0.015 0.000 0.843 321 E CB 1.115 30.817 29.700 0.003 0.000 1.062 321 E HN 0.461 nan 8.360 nan 0.000 0.401 322 D N 2.091 122.498 120.400 0.012 0.000 2.372 322 D HA -0.042 4.596 4.640 -0.003 0.000 0.243 322 D C 0.564 176.854 176.300 -0.017 0.000 1.121 322 D CA 0.384 54.388 54.000 0.007 0.000 0.898 322 D CB 1.133 41.961 40.800 0.047 0.000 1.202 322 D HN 0.490 nan 8.370 nan 0.000 0.428 323 E N 1.911 122.098 120.200 -0.023 0.000 2.122 323 E HA -0.038 4.310 4.350 -0.003 0.000 0.190 323 E C 0.208 176.783 176.600 -0.041 0.000 0.977 323 E CA 0.212 56.591 56.400 -0.036 0.000 0.820 323 E CB 0.372 30.066 29.700 -0.011 0.000 0.770 323 E HN 0.346 nan 8.360 nan 0.000 0.462 324 R N 0.560 121.070 120.500 0.017 0.000 2.585 324 R HA 0.005 4.343 4.340 -0.003 0.000 0.275 324 R C -0.501 175.875 176.300 0.125 0.000 1.018 324 R CA -0.004 56.168 56.100 0.120 0.000 1.072 324 R CB 0.185 30.580 30.300 0.158 0.000 0.953 324 R HN 0.092 nan 8.270 nan 0.000 0.419 325 Y N 0.723 121.127 120.300 0.173 0.000 2.457 325 Y HA 0.205 4.753 4.550 -0.003 0.000 0.341 325 Y C 0.743 176.756 175.900 0.188 0.000 1.240 325 Y CA 0.410 58.612 58.100 0.171 0.000 1.437 325 Y CB 0.864 39.414 38.460 0.150 0.000 1.328 325 Y HN 0.617 nan 8.280 nan 0.000 0.588 326 A N 3.405 126.397 122.820 0.286 0.000 2.455 326 A HA 0.722 5.040 4.320 -0.003 0.000 0.300 326 A C -1.947 175.694 177.584 0.094 0.000 1.040 326 A CA -0.655 51.431 52.037 0.082 0.000 0.697 326 A CB 1.281 20.237 19.000 -0.074 0.000 1.265 326 A HN 0.742 nan 8.150 nan 0.000 0.407 327 L N 1.755 122.983 121.223 0.009 0.000 2.438 327 L HA 0.603 4.941 4.340 -0.003 0.000 0.270 327 L C -1.584 175.244 176.870 -0.069 0.000 0.972 327 L CA -0.429 54.440 54.840 0.048 0.000 0.831 327 L CB 1.981 44.080 42.059 0.067 0.000 1.273 327 L HN 0.695 nan 8.230 nan 0.000 0.405 328 D N 4.158 124.524 120.400 -0.056 0.000 2.412 328 D HA 0.289 4.927 4.640 -0.003 0.000 0.224 328 D C -0.838 175.383 176.300 -0.131 0.000 1.093 328 D CA -0.135 53.801 54.000 -0.106 0.000 0.850 328 D CB 1.629 42.389 40.800 -0.067 0.000 1.046 328 D HN 0.233 nan 8.370 nan 0.000 0.507 329 V N 4.393 124.175 119.914 -0.219 0.000 2.408 329 V HA 0.152 4.270 4.120 -0.003 0.000 0.267 329 V C 0.722 176.710 176.094 -0.177 0.000 1.047 329 V CA -0.821 61.334 62.300 -0.242 0.000 0.937 329 V CB 1.336 32.885 31.823 -0.456 0.000 0.999 329 V HN 0.311 nan 8.190 nan 0.000 0.472 330 V N 6.870 126.728 119.914 -0.092 0.000 2.470 330 V HA 0.148 4.266 4.120 -0.003 0.000 0.276 330 V C 0.128 176.211 176.094 -0.018 0.000 1.040 330 V CA -0.339 61.928 62.300 -0.055 0.000 1.008 330 V CB 1.139 32.959 31.823 -0.006 0.000 0.990 330 V HN 0.529 nan 8.190 nan 0.000 0.477 331 L N 5.958 127.176 121.223 -0.007 0.000 2.278 331 L HA 0.550 4.888 4.340 -0.003 0.000 0.287 331 L C 0.575 177.583 176.870 0.230 0.000 1.072 331 L CA 0.341 55.260 54.840 0.131 0.000 0.819 331 L CB 0.543 42.715 42.059 0.188 0.000 1.176 331 L HN 0.738 nan 8.230 nan 0.000 0.435 332 A N 2.612 125.585 122.820 0.256 0.000 2.306 332 A HA 0.784 5.102 4.320 -0.003 0.000 0.330 332 A C 0.146 177.974 177.584 0.407 0.000 1.146 332 A CA -0.543 51.620 52.037 0.211 0.000 0.827 332 A CB 0.680 19.872 19.000 0.320 0.000 1.178 332 A HN 0.688 nan 8.150 nan 0.000 0.490 333 S N 0.773 116.636 115.700 0.272 0.000 2.592 333 S HA 0.419 4.887 4.470 -0.003 0.000 0.271 333 S C 0.370 175.144 174.600 0.290 0.000 1.326 333 S CA -0.716 57.696 58.200 0.354 0.000 1.024 333 S CB 0.466 63.773 63.200 0.178 0.000 0.921 333 S HN 0.784 nan 8.310 nan 0.000 0.527 334 R N 0.488 121.135 120.500 0.244 0.000 2.505 334 R HA 0.191 4.529 4.340 -0.003 0.000 0.274 334 R C 1.566 177.952 176.300 0.143 0.000 0.955 334 R CA 1.792 57.986 56.100 0.157 0.000 1.109 334 R CB -0.716 29.651 30.300 0.112 0.000 0.890 334 R HN 1.130 nan 8.270 nan 0.000 0.415 335 G N 2.333 111.198 108.800 0.108 0.000 2.358 335 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.224 335 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.224 335 G C -0.271 174.707 174.900 0.130 0.000 1.073 335 G CA 0.159 45.317 45.100 0.095 0.000 0.635 335 G HN 0.709 nan 8.290 nan 0.000 0.509 336 Y N 4.135 124.466 120.300 0.051 0.000 2.904 336 Y HA 0.295 4.842 4.550 -0.003 0.000 0.336 336 Y C -0.484 175.445 175.900 0.047 0.000 1.263 336 Y CA -0.218 57.914 58.100 0.054 0.000 1.547 336 Y CB 0.894 39.404 38.460 0.084 0.000 1.272 336 Y HN 0.136 nan 8.280 nan 0.000 0.596 337 P HA -0.129 nan 4.420 nan 0.000 0.221 337 P C 0.127 177.358 177.300 -0.114 0.000 1.145 337 P CA 1.845 64.512 63.100 -0.721 0.000 0.795 337 P CB 0.462 31.854 31.700 -0.513 0.000 0.775 338 E N -1.330 118.854 120.200 -0.026 0.000 2.307 338 E HA 0.155 4.503 4.350 -0.003 0.000 0.192 338 E C 0.479 177.092 176.600 0.021 0.000 0.967 338 E CA 0.426 56.815 56.400 -0.018 0.000 1.042 338 E CB -0.053 29.628 29.700 -0.031 0.000 1.126 338 E HN -0.112 nan 8.360 nan 0.000 0.484 339 K N 1.700 122.123 120.400 0.039 0.000 2.559 339 K HA 0.287 4.605 4.320 -0.003 0.000 0.249 339 K C -2.751 173.894 176.600 0.075 0.000 0.958 339 K CA -2.932 53.388 56.287 0.055 0.000 0.901 339 K CB 1.168 33.691 32.500 0.038 0.000 1.124 339 K HN -0.125 nan 8.250 nan 0.000 0.437 340 P HA -0.162 nan 4.420 nan 0.000 0.255 340 P C -0.886 176.452 177.300 0.062 0.000 1.151 340 P CA 0.544 63.706 63.100 0.103 0.000 0.767 340 P CB 0.256 32.016 31.700 0.100 0.000 0.736 341 E N 2.210 122.449 120.200 0.064 0.000 2.493 341 E HA 0.085 4.433 4.350 -0.003 0.000 0.255 341 E C 0.913 177.534 176.600 0.035 0.000 0.999 341 E CA 0.384 56.814 56.400 0.050 0.000 0.934 341 E CB 0.034 29.775 29.700 0.068 0.000 0.940 341 E HN 0.522 nan 8.360 nan 0.000 0.473 342 T N -1.259 113.302 114.554 0.012 0.000 2.804 342 T HA 0.606 4.954 4.350 -0.003 0.000 0.272 342 T C 0.977 175.666 174.700 -0.018 0.000 0.986 342 T CA -0.314 61.775 62.100 -0.019 0.000 0.999 342 T CB 1.696 70.546 68.868 -0.029 0.000 1.307 342 T HN 0.611 nan 8.240 nan 0.000 0.586 343 G N 0.760 109.535 108.800 -0.041 0.000 2.136 343 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.242 343 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.242 343 G C -0.146 174.729 174.900 -0.042 0.000 0.989 343 G CA -0.062 45.017 45.100 -0.036 0.000 0.682 343 G HN 0.765 nan 8.290 nan 0.000 0.522 344 K N 0.561 120.939 120.400 -0.038 0.000 2.172 344 K HA 0.541 4.859 4.320 -0.003 0.000 0.276 344 K C 1.124 177.704 176.600 -0.033 0.000 1.013 344 K CA -0.894 55.392 56.287 -0.001 0.000 0.913 344 K CB 1.390 33.954 32.500 0.108 0.000 1.055 344 K HN 0.353 nan 8.250 nan 0.000 0.461 345 I N 2.394 122.920 120.570 -0.073 0.000 2.872 345 I HA -0.062 4.106 4.170 -0.003 0.000 0.291 345 I C 0.487 176.566 176.117 -0.063 0.000 1.216 345 I CA 0.347 61.562 61.300 -0.142 0.000 1.424 345 I CB 0.109 37.898 38.000 -0.352 0.000 1.351 345 I HN 0.359 nan 8.210 nan 0.000 0.592 346 I N 4.565 125.056 120.570 -0.130 0.000 2.447 346 I HA 0.273 4.441 4.170 -0.003 0.000 0.287 346 I C -0.628 175.473 176.117 -0.027 0.000 1.023 346 I CA -0.214 61.120 61.300 0.056 0.000 1.083 346 I CB 1.186 39.202 38.000 0.027 0.000 1.245 346 I HN 0.512 nan 8.210 nan 0.000 0.434 347 H N 3.494 122.661 119.070 0.161 0.000 2.616 347 H HA 0.629 5.183 4.556 -0.003 0.000 0.353 347 H C 0.897 176.310 175.328 0.141 0.000 1.170 347 H CA 0.008 56.142 56.048 0.143 0.000 1.212 347 H CB 1.798 31.646 29.762 0.145 0.000 1.653 347 H HN 0.737 nan 8.280 nan 0.000 0.537 348 G N 0.826 109.774 108.800 0.246 0.000 2.155 348 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.257 348 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.257 348 G C 1.103 176.078 174.900 0.124 0.000 0.983 348 G CA 0.604 45.838 45.100 0.224 0.000 0.676 348 G HN 0.602 nan 8.290 nan 0.000 0.528 349 L N -0.306 120.952 121.223 0.058 0.000 2.151 349 L HA -0.154 4.184 4.340 -0.003 0.000 0.215 349 L C 2.396 179.256 176.870 -0.017 0.000 1.084 349 L CA 1.994 56.850 54.840 0.028 0.000 0.764 349 L CB -0.298 41.791 42.059 0.050 0.000 0.891 349 L HN 0.157 nan 8.230 nan 0.000 0.435 350 D N -1.700 118.628 120.400 -0.121 0.000 2.317 350 D HA -0.117 4.521 4.640 -0.003 0.000 0.211 350 D C 1.955 178.158 176.300 -0.162 0.000 0.966 350 D CA 0.821 54.724 54.000 -0.163 0.000 0.876 350 D CB -0.011 40.651 40.800 -0.229 0.000 0.927 350 D HN 0.320 nan 8.370 nan 0.000 0.519 351 Y N 0.084 120.370 120.300 -0.024 0.000 2.314 351 Y HA -0.014 4.534 4.550 -0.003 0.000 0.293 351 Y C 1.996 177.812 175.900 -0.140 0.000 1.129 351 Y CA 0.375 58.417 58.100 -0.097 0.000 1.201 351 Y CB -0.282 38.101 38.460 -0.128 0.000 0.999 351 Y HN -0.053 nan 8.280 nan 0.000 0.541 352 L N -0.045 121.210 121.223 0.053 0.000 2.313 352 L HA -0.077 4.261 4.340 -0.003 0.000 0.214 352 L C 1.889 178.737 176.870 -0.038 0.000 1.119 352 L CA 1.319 56.150 54.840 -0.015 0.000 0.809 352 L CB -0.469 41.578 42.059 -0.019 0.000 0.933 352 L HN 0.048 nan 8.230 nan 0.000 0.449 353 K N -0.822 119.564 120.400 -0.024 0.000 2.362 353 K HA -0.033 4.285 4.320 -0.003 0.000 0.200 353 K C 1.508 178.100 176.600 -0.013 0.000 1.046 353 K CA 1.343 57.618 56.287 -0.019 0.000 0.952 353 K CB -0.100 32.392 32.500 -0.012 0.000 0.753 353 K HN 0.389 nan 8.250 nan 0.000 0.466 354 S N -0.452 115.237 115.700 -0.019 0.000 2.629 354 S HA 0.244 4.712 4.470 -0.003 0.000 0.236 354 S C 0.470 175.053 174.600 -0.029 0.000 1.010 354 S CA -0.526 57.664 58.200 -0.016 0.000 0.981 354 S CB 0.099 63.292 63.200 -0.010 0.000 0.919 354 S HN 0.037 nan 8.310 nan 0.000 0.514 355 M N 3.239 122.810 119.600 -0.049 0.000 2.193 355 M HA 0.226 4.704 4.480 -0.003 0.000 0.342 355 M C 0.362 176.649 176.300 -0.022 0.000 1.413 355 M CA 0.106 55.373 55.300 -0.055 0.000 1.191 355 M CB 0.360 32.908 32.600 -0.085 0.000 1.633 355 M HN 0.345 nan 8.290 nan 0.000 0.458 356 E N 3.193 123.391 120.200 -0.003 0.000 2.653 356 E HA -0.183 4.165 4.350 -0.003 0.000 0.264 356 E C -0.141 176.489 176.600 0.050 0.000 0.949 356 E CA 0.528 56.943 56.400 0.025 0.000 0.953 356 E CB 0.389 30.102 29.700 0.021 0.000 0.925 356 E HN 0.653 nan 8.360 nan 0.000 0.475 357 D N 1.305 121.766 120.400 0.102 0.000 3.018 357 D HA -0.178 4.460 4.640 -0.003 0.000 0.224 357 D C -0.773 175.590 176.300 0.104 0.000 1.185 357 D CA 0.864 54.990 54.000 0.210 0.000 0.858 357 D CB -1.070 39.856 40.800 0.210 0.000 1.112 357 D HN 0.145 nan 8.370 nan 0.000 0.415 358 V N 0.549 120.465 119.914 0.003 0.000 2.427 358 V HA 0.490 4.608 4.120 -0.003 0.000 0.286 358 V C 0.631 176.606 176.094 -0.198 0.000 1.034 358 V CA -0.683 61.545 62.300 -0.119 0.000 0.893 358 V CB 2.232 33.992 31.823 -0.105 0.000 0.982 358 V HN -0.082 nan 8.190 nan 0.000 0.452 359 V N 5.365 125.041 119.914 -0.397 0.000 2.487 359 V HA 0.522 4.640 4.120 -0.003 0.000 0.298 359 V C -0.333 175.266 176.094 -0.825 0.000 1.028 359 V CA -0.649 61.244 62.300 -0.677 0.000 0.860 359 V CB 1.963 33.167 31.823 -1.033 0.000 0.991 359 V HN 0.575 nan 8.190 nan 0.000 0.427 360 V N 5.048 124.503 119.914 -0.764 0.000 2.417 360 V HA 0.558 4.676 4.120 -0.003 0.000 0.291 360 V C -0.908 174.751 176.094 -0.726 0.000 1.024 360 V CA -0.409 61.540 62.300 -0.586 0.000 0.861 360 V CB 1.543 33.209 31.823 -0.263 0.000 0.985 360 V HN 0.674 nan 8.190 nan 0.000 0.436 361 F N 2.913 122.636 119.950 -0.379 0.000 2.449 361 F HA 0.476 5.001 4.527 -0.003 0.000 0.342 361 F C 0.681 176.429 175.800 -0.086 0.000 1.127 361 F CA -0.694 57.049 58.000 -0.427 0.000 0.975 361 F CB 0.910 39.635 39.000 -0.458 0.000 1.146 361 F HN 0.464 nan 8.300 nan 0.000 0.444 362 H N 2.830 122.049 119.070 0.250 0.000 2.819 362 H HA 0.428 4.982 4.556 -0.003 0.000 0.303 362 H C 0.409 175.752 175.328 0.026 0.000 1.058 362 H CA -0.230 55.875 56.048 0.094 0.000 1.471 362 H CB 1.245 31.032 29.762 0.041 0.000 1.480 362 H HN 0.872 nan 8.280 nan 0.000 0.517 363 A N 3.335 126.159 122.820 0.006 0.000 3.188 363 A HA 0.171 4.489 4.320 -0.003 0.000 0.158 363 A C 1.550 179.072 177.584 -0.103 0.000 1.832 363 A CA 0.244 52.242 52.037 -0.066 0.000 1.046 363 A CB -0.993 17.939 19.000 -0.113 0.000 1.770 363 A HN 0.779 nan 8.150 nan 0.000 0.817 364 G N 0.763 109.476 108.800 -0.144 0.000 2.529 364 G HA2 0.361 4.319 3.960 -0.003 0.000 0.285 364 G HA3 0.361 4.319 3.960 -0.003 0.000 0.285 364 G C 0.284 175.072 174.900 -0.185 0.000 0.632 364 G CA 0.873 45.877 45.100 -0.160 0.000 2.116 364 G HN 1.131 nan 8.290 nan 0.000 0.538 365 T N -1.755 112.702 114.554 -0.162 0.000 2.893 365 T HA 0.754 5.102 4.350 -0.003 0.000 0.293 365 T C -0.414 174.187 174.700 -0.166 0.000 1.027 365 T CA -1.063 60.954 62.100 -0.138 0.000 0.988 365 T CB 2.820 71.677 68.868 -0.018 0.000 1.043 365 T HN 0.632 nan 8.240 nan 0.000 0.461 366 K N 0.693 121.045 120.400 -0.080 0.000 2.439 366 K HA 0.751 5.069 4.320 -0.003 0.000 0.260 366 K C -1.301 175.354 176.600 0.091 0.000 1.032 366 K CA -1.279 55.011 56.287 0.005 0.000 0.882 366 K CB 1.475 34.016 32.500 0.068 0.000 1.420 366 K HN 0.246 nan 8.250 nan 0.000 0.455 367 K N 1.634 122.162 120.400 0.213 0.000 2.206 367 K HA 0.164 4.482 4.320 -0.003 0.000 0.264 367 K C -0.971 175.718 176.600 0.147 0.000 0.967 367 K CA -0.331 56.069 56.287 0.189 0.000 0.844 367 K CB 1.553 34.198 32.500 0.241 0.000 1.099 367 K HN 0.761 nan 8.250 nan 0.000 0.441 368 E N 2.707 122.997 120.200 0.149 0.000 3.167 368 E HA 0.238 4.586 4.350 -0.003 0.000 0.212 368 E C 0.389 177.095 176.600 0.175 0.000 1.143 368 E CA -0.199 56.287 56.400 0.144 0.000 1.002 368 E CB -0.018 29.751 29.700 0.116 0.000 1.315 368 E HN 0.774 nan 8.360 nan 0.000 0.422 369 G N 4.750 113.612 108.800 0.104 0.000 2.601 369 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.306 369 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.306 369 G C 0.588 175.486 174.900 -0.002 0.000 1.172 369 G CA 0.463 45.596 45.100 0.056 0.000 0.966 369 G HN 0.586 nan 8.290 nan 0.000 0.542 370 N N 0.594 119.227 118.700 -0.111 0.000 2.251 370 N HA 0.436 5.174 4.740 -0.003 0.000 0.217 370 N C -0.570 174.709 175.510 -0.385 0.000 1.124 370 N CA -0.284 52.621 53.050 -0.242 0.000 0.843 370 N CB 0.205 38.509 38.487 -0.306 0.000 1.024 370 N HN 0.234 nan 8.380 nan 0.000 0.501 371 F N 0.219 120.163 119.950 -0.010 0.000 2.492 371 F HA 0.354 4.879 4.527 -0.003 0.000 0.327 371 F C 0.817 176.606 175.800 -0.018 0.000 1.079 371 F CA -0.867 57.114 58.000 -0.031 0.000 0.967 371 F CB 1.318 40.292 39.000 -0.044 0.000 1.169 371 F HN -0.232 nan 8.300 nan 0.000 0.472 372 T N 2.844 117.493 114.554 0.159 0.000 2.856 372 T HA 0.586 4.934 4.350 -0.003 0.000 0.292 372 T C -0.522 174.206 174.700 0.047 0.000 0.980 372 T CA -0.533 61.620 62.100 0.089 0.000 1.091 372 T CB 1.147 70.058 68.868 0.073 0.000 0.936 372 T HN 0.585 nan 8.240 nan 0.000 0.503 373 V N 0.397 120.309 119.914 -0.003 0.000 3.012 373 V HA 0.795 4.913 4.120 -0.003 0.000 0.307 373 V C 0.116 176.136 176.094 -0.124 0.000 1.166 373 V CA -1.215 61.051 62.300 -0.058 0.000 0.974 373 V CB 1.606 33.408 31.823 -0.034 0.000 1.040 373 V HN 0.982 nan 8.190 nan 0.000 0.428 374 T N 1.212 115.644 114.554 -0.204 0.000 2.940 374 T HA 0.335 4.683 4.350 -0.003 0.000 0.309 374 T C 0.901 175.509 174.700 -0.153 0.000 1.056 374 T CA 0.393 62.330 62.100 -0.272 0.000 1.137 374 T CB 0.912 69.540 68.868 -0.400 0.000 0.976 374 T HN 2.019 nan 8.240 nan 0.000 0.547 375 S N 0.697 116.308 115.700 -0.147 0.000 2.701 375 S HA 0.578 5.046 4.470 -0.003 0.000 0.242 375 S C 0.636 175.184 174.600 -0.087 0.000 1.025 375 S CA -0.221 57.927 58.200 -0.087 0.000 1.016 375 S CB 0.181 63.347 63.200 -0.057 0.000 0.977 375 S HN 1.383 nan 8.310 nan 0.000 0.546 376 G N -0.446 108.279 108.800 -0.125 0.000 2.559 376 G HA2 0.528 4.486 3.960 -0.003 0.000 0.291 376 G HA3 0.528 4.486 3.960 -0.003 0.000 0.291 376 G C 0.522 175.331 174.900 -0.151 0.000 1.424 376 G CA -0.071 44.960 45.100 -0.115 0.000 0.786 376 G HN 0.274 nan 8.290 nan 0.000 0.485 377 G N -0.344 108.358 108.800 -0.163 0.000 2.587 377 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.217 377 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.217 377 G C 0.758 175.262 174.900 -0.659 0.000 1.240 377 G CA 0.483 45.377 45.100 -0.344 0.000 0.794 377 G HN 0.644 nan 8.290 nan 0.000 0.580 378 R N -0.239 119.843 120.500 -0.696 0.000 2.308 378 R HA 0.426 4.764 4.340 -0.003 0.000 0.305 378 R C 0.360 176.490 176.300 -0.283 0.000 1.053 378 R CA -0.469 55.359 56.100 -0.454 0.000 0.957 378 R CB 2.017 32.089 30.300 -0.379 0.000 1.022 378 R HN 0.152 nan 8.270 nan 0.000 0.461 379 V N 3.269 123.044 119.914 -0.232 0.000 2.911 379 V HA 0.209 4.327 4.120 -0.003 0.000 0.237 379 V C 0.484 176.440 176.094 -0.231 0.000 1.156 379 V CA 0.570 62.702 62.300 -0.281 0.000 1.180 379 V CB 0.298 31.816 31.823 -0.508 0.000 0.932 379 V HN 0.524 nan 8.190 nan 0.000 0.483 380 L N 0.521 121.654 121.223 -0.150 0.000 2.393 380 L HA 0.568 4.906 4.340 -0.003 0.000 0.260 380 L C -1.274 175.521 176.870 -0.125 0.000 1.002 380 L CA -0.431 54.307 54.840 -0.170 0.000 0.818 380 L CB 2.567 44.538 42.059 -0.147 0.000 1.369 380 L HN 0.195 nan 8.230 nan 0.000 0.412 381 N N 1.664 120.283 118.700 -0.134 0.000 2.531 381 N HA 0.303 5.041 4.740 -0.003 0.000 0.268 381 N C -1.186 174.200 175.510 -0.207 0.000 1.023 381 N CA -0.276 52.699 53.050 -0.125 0.000 0.896 381 N CB 2.731 41.200 38.487 -0.030 0.000 1.233 381 N HN 0.119 nan 8.380 nan 0.000 0.512 382 V N 2.968 122.736 119.914 -0.244 0.000 2.348 382 V HA 0.300 4.418 4.120 -0.003 0.000 0.270 382 V C 0.289 176.204 176.094 -0.299 0.000 1.037 382 V CA -0.446 61.681 62.300 -0.289 0.000 0.872 382 V CB 0.307 31.947 31.823 -0.305 0.000 1.002 382 V HN 0.677 nan 8.190 nan 0.000 0.464 383 C N 4.001 123.101 119.300 -0.334 0.000 2.470 383 C HA 1.013 5.471 4.460 -0.003 0.000 0.341 383 C C 0.465 175.260 174.990 -0.325 0.000 1.190 383 C CA -0.743 58.082 59.018 -0.322 0.000 1.904 383 C CB 1.050 28.571 27.740 -0.365 0.000 2.354 383 C HN 0.984 nan 8.230 nan 0.000 0.509 384 A N 0.338 122.992 122.820 -0.277 0.000 2.587 384 A HA 0.782 5.100 4.320 -0.003 0.000 0.293 384 A C -1.838 175.602 177.584 -0.240 0.000 1.087 384 A CA -0.431 51.468 52.037 -0.230 0.000 0.692 384 A CB 0.595 19.541 19.000 -0.091 0.000 1.291 384 A HN 0.708 nan 8.150 nan 0.000 0.407 385 Y N 0.227 120.538 120.300 0.019 0.000 2.309 385 Y HA 0.553 5.101 4.550 -0.003 0.000 0.327 385 Y C 1.121 177.073 175.900 0.087 0.000 1.172 385 Y CA 0.509 58.651 58.100 0.068 0.000 1.280 385 Y CB 1.653 40.148 38.460 0.058 0.000 1.234 385 Y HN 0.953 nan 8.280 nan 0.000 0.512 386 G N 1.572 110.562 108.800 0.316 0.000 2.704 386 G HA2 0.316 4.274 3.960 -0.003 0.000 0.293 386 G HA3 0.316 4.274 3.960 -0.003 0.000 0.293 386 G C -0.111 174.953 174.900 0.274 0.000 1.421 386 G CA -0.912 44.329 45.100 0.235 0.000 0.870 386 G HN 0.587 nan 8.290 nan 0.000 0.492 387 K N -1.067 119.452 120.400 0.198 0.000 2.155 387 K HA 0.011 4.329 4.320 -0.003 0.000 0.203 387 K C 0.841 177.610 176.600 0.282 0.000 1.052 387 K CA 1.669 58.076 56.287 0.200 0.000 0.948 387 K CB -0.142 32.432 32.500 0.123 0.000 0.728 387 K HN 0.552 nan 8.250 nan 0.000 0.448 388 T N -1.744 112.917 114.554 0.178 0.000 2.908 388 T HA 0.253 4.601 4.350 -0.003 0.000 0.290 388 T C 0.772 175.328 174.700 -0.240 0.000 1.034 388 T CA -0.968 61.134 62.100 0.003 0.000 1.010 388 T CB 1.717 70.586 68.868 0.002 0.000 1.068 388 T HN 0.077 nan 8.240 nan 0.000 0.481 389 L N 1.669 122.395 121.223 -0.827 0.000 2.012 389 L HA 0.027 4.365 4.340 -0.003 0.000 0.210 389 L C 2.670 179.527 176.870 -0.022 0.000 1.073 389 L CA 2.095 56.578 54.840 -0.594 0.000 0.748 389 L CB -0.770 40.824 42.059 -0.775 0.000 0.891 389 L HN 0.943 nan 8.230 nan 0.000 0.431 390 K N -0.272 120.248 120.400 0.200 0.000 2.034 390 K HA -0.331 3.987 4.320 -0.003 0.000 0.214 390 K C 2.151 178.777 176.600 0.042 0.000 1.051 390 K CA 2.334 58.691 56.287 0.117 0.000 0.931 390 K CB -0.435 31.977 32.500 -0.148 0.000 0.715 390 K HN 0.534 nan 8.250 nan 0.000 0.446 391 E N -0.593 119.620 120.200 0.023 0.000 2.171 391 E HA -0.225 4.123 4.350 -0.003 0.000 0.197 391 E C 1.674 178.320 176.600 0.077 0.000 0.997 391 E CA 1.155 57.583 56.400 0.046 0.000 0.810 391 E CB -0.115 29.617 29.700 0.054 0.000 0.738 391 E HN 0.527 nan 8.360 nan 0.000 0.467 392 A N 0.931 123.804 122.820 0.088 0.000 1.930 392 A HA -0.132 4.186 4.320 -0.003 0.000 0.215 392 A C 2.008 179.646 177.584 0.091 0.000 1.176 392 A CA 1.413 53.508 52.037 0.097 0.000 0.632 392 A CB -0.288 18.787 19.000 0.125 0.000 0.819 392 A HN 0.174 nan 8.150 nan 0.000 0.445 393 K N 0.108 120.584 120.400 0.127 0.000 2.025 393 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 393 K C 1.787 178.584 176.600 0.329 0.000 1.049 393 K CA 1.640 58.066 56.287 0.231 0.000 0.933 393 K CB -0.256 32.383 32.500 0.232 0.000 0.714 393 K HN 0.485 nan 8.250 nan 0.000 0.438 394 E N 0.026 120.334 120.200 0.179 0.000 2.160 394 E HA -0.201 4.147 4.350 -0.003 0.000 0.195 394 E C 2.143 178.834 176.600 0.152 0.000 0.991 394 E CA 1.070 57.556 56.400 0.144 0.000 0.810 394 E CB 0.052 29.783 29.700 0.052 0.000 0.742 394 E HN 0.266 nan 8.360 nan 0.000 0.466 395 R N -0.107 120.459 120.500 0.109 0.000 2.127 395 R HA 0.035 4.373 4.340 -0.003 0.000 0.217 395 R C 2.127 178.437 176.300 0.017 0.000 1.074 395 R CA 0.878 57.015 56.100 0.062 0.000 0.991 395 R CB 0.026 30.358 30.300 0.052 0.000 0.895 395 R HN 0.097 nan 8.270 nan 0.000 0.450 396 A N -0.015 122.794 122.820 -0.018 0.000 1.898 396 A HA -0.149 4.169 4.320 -0.003 0.000 0.216 396 A C 1.703 179.126 177.584 -0.269 0.000 1.181 396 A CA 1.019 52.949 52.037 -0.179 0.000 0.620 396 A CB -0.630 18.204 19.000 -0.277 0.000 0.819 396 A HN 0.398 nan 8.150 nan 0.000 0.442 397 Y N -0.475 119.780 120.300 -0.075 0.000 2.200 397 Y HA -0.122 4.426 4.550 -0.003 0.000 0.290 397 Y C 2.477 178.341 175.900 -0.059 0.000 1.137 397 Y CA 1.526 59.577 58.100 -0.081 0.000 1.163 397 Y CB -0.433 38.010 38.460 -0.028 0.000 0.988 397 Y HN 0.376 nan 8.280 nan 0.000 0.518 398 E N 0.499 120.774 120.200 0.125 0.000 2.086 398 E HA -0.285 4.063 4.350 -0.003 0.000 0.200 398 E C 2.268 178.953 176.600 0.141 0.000 1.012 398 E CA 1.750 58.214 56.400 0.106 0.000 0.812 398 E CB -0.468 29.300 29.700 0.114 0.000 0.743 398 E HN 0.381 nan 8.360 nan 0.000 0.453 399 A N 0.332 123.194 122.820 0.070 0.000 1.898 399 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 399 A C 2.369 179.980 177.584 0.046 0.000 1.181 399 A CA 1.430 53.518 52.037 0.085 0.000 0.620 399 A CB -0.701 18.275 19.000 -0.040 0.000 0.819 399 A HN 0.353 nan 8.150 nan 0.000 0.442 400 I N -0.351 120.141 120.570 -0.130 0.000 2.236 400 I HA -0.339 3.829 4.170 -0.003 0.000 0.249 400 I C 2.454 178.484 176.117 -0.146 0.000 1.102 400 I CA 1.512 62.671 61.300 -0.235 0.000 1.365 400 I CB -0.526 37.169 38.000 -0.509 0.000 1.051 400 I HN 0.345 nan 8.210 nan 0.000 0.420 401 R N -0.079 120.336 120.500 -0.141 0.000 2.249 401 R HA -0.175 4.163 4.340 -0.003 0.000 0.230 401 R C 1.280 177.365 176.300 -0.358 0.000 1.121 401 R CA 1.266 57.208 56.100 -0.264 0.000 0.997 401 R CB -0.276 29.763 30.300 -0.436 0.000 0.867 401 R HN 0.458 nan 8.270 nan 0.000 0.465 402 Y N -1.192 119.074 120.300 -0.056 0.000 2.467 402 Y HA 0.228 4.776 4.550 -0.003 0.000 0.250 402 Y C 0.458 176.416 175.900 0.097 0.000 1.155 402 Y CA -0.265 57.821 58.100 -0.023 0.000 1.249 402 Y CB 1.004 39.438 38.460 -0.042 0.000 1.146 402 Y HN -0.213 nan 8.280 nan 0.000 0.524 403 V N -0.588 119.418 119.914 0.155 0.000 2.914 403 V HA 0.728 4.846 4.120 -0.003 0.000 0.314 403 V C -1.232 174.917 176.094 0.091 0.000 1.084 403 V CA -0.856 61.535 62.300 0.152 0.000 0.963 403 V CB 2.062 33.932 31.823 0.079 0.000 1.025 403 V HN 0.135 nan 8.190 nan 0.000 0.432 404 C N 6.054 125.448 119.300 0.156 0.000 3.241 404 C HA 0.838 5.296 4.460 -0.003 0.000 0.348 404 C C -1.594 173.529 174.990 0.222 0.000 1.180 404 C CA -0.858 58.210 59.018 0.083 0.000 1.273 404 C CB 0.785 28.560 27.740 0.059 0.000 1.620 404 C HN 1.030 nan 8.230 nan 0.000 0.510 405 F N 1.752 121.772 119.950 0.116 0.000 2.645 405 F HA 0.634 5.159 4.527 -0.003 0.000 0.310 405 F C -0.542 175.310 175.800 0.086 0.000 1.102 405 F CA -0.894 57.175 58.000 0.115 0.000 0.952 405 F CB 0.884 39.917 39.000 0.056 0.000 1.326 405 F HN 0.650 nan 8.300 nan 0.000 0.456 406 E N 0.900 121.222 120.200 0.203 0.000 2.366 406 E HA 0.386 4.734 4.350 -0.003 0.000 0.266 406 E C 0.988 177.664 176.600 0.126 0.000 1.015 406 E CA 1.243 57.706 56.400 0.105 0.000 0.906 406 E CB 0.504 30.270 29.700 0.111 0.000 0.979 406 E HN 1.147 nan 8.360 nan 0.000 0.443 407 G N 4.150 112.968 108.800 0.030 0.000 2.195 407 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.246 407 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.246 407 G C 0.446 175.364 174.900 0.031 0.000 0.984 407 G CA 0.199 45.337 45.100 0.065 0.000 0.633 407 G HN 0.679 nan 8.290 nan 0.000 0.525 408 M N 1.239 120.670 119.600 -0.281 0.000 2.563 408 M HA 0.128 4.606 4.480 -0.003 0.000 0.423 408 M C 0.292 176.582 176.300 -0.018 0.000 1.706 408 M CA 0.795 55.792 55.300 -0.504 0.000 1.001 408 M CB -0.355 31.699 32.600 -0.910 0.000 2.123 408 M HN 0.353 nan 8.290 nan 0.000 0.494 409 H N 5.011 124.105 119.070 0.041 0.000 2.463 409 H HA 0.571 5.125 4.556 -0.003 0.000 0.332 409 H C -1.587 173.841 175.328 0.167 0.000 1.127 409 H CA -0.799 55.273 56.048 0.040 0.000 1.238 409 H CB 1.027 30.832 29.762 0.072 0.000 1.478 409 H HN 0.805 nan 8.280 nan 0.000 0.499 410 Y N 1.360 121.265 120.300 -0.658 0.000 2.597 410 Y HA 0.456 5.004 4.550 -0.003 0.000 0.340 410 Y C -1.153 174.455 175.900 -0.487 0.000 1.097 410 Y CA -1.434 56.339 58.100 -0.545 0.000 1.037 410 Y CB 0.935 39.254 38.460 -0.234 0.000 1.305 410 Y HN 0.493 nan 8.280 nan 0.000 0.463 411 R N 1.159 121.582 120.500 -0.130 0.000 2.500 411 R HA 0.469 4.807 4.340 -0.003 0.000 0.275 411 R C -0.673 175.769 176.300 0.237 0.000 1.051 411 R CA -1.024 55.076 56.100 0.001 0.000 1.088 411 R CB 1.168 31.505 30.300 0.062 0.000 1.063 411 R HN 0.735 nan 8.270 nan 0.000 0.511 412 K N 0.415 120.910 120.400 0.158 0.000 2.358 412 K HA 0.006 4.324 4.320 -0.003 0.000 0.200 412 K C -0.148 176.461 176.600 0.015 0.000 1.030 412 K CA 0.207 56.598 56.287 0.174 0.000 1.097 412 K CB 0.530 33.031 32.500 0.001 0.000 0.862 412 K HN 0.636 nan 8.250 nan 0.000 0.534 413 D N -0.109 120.347 120.400 0.093 0.000 2.538 413 D HA 0.016 4.654 4.640 -0.003 0.000 0.231 413 D C -0.046 176.308 176.300 0.090 0.000 1.229 413 D CA -0.276 53.769 54.000 0.075 0.000 0.828 413 D CB 0.140 40.997 40.800 0.096 0.000 1.035 413 D HN -0.110 nan 8.370 nan 0.000 0.495 414 I N 1.389 122.003 120.570 0.072 0.000 2.533 414 I HA 0.337 4.505 4.170 -0.003 0.000 0.284 414 I C 1.816 177.884 176.117 -0.081 0.000 1.109 414 I CA 0.947 62.128 61.300 -0.197 0.000 1.412 414 I CB 0.318 38.172 38.000 -0.244 0.000 1.396 414 I HN 0.436 nan 8.210 nan 0.000 0.543 415 G N 5.177 113.957 108.800 -0.033 0.000 2.194 415 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.236 415 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.236 415 G C 0.769 175.332 174.900 -0.561 0.000 0.987 415 G CA 0.261 45.052 45.100 -0.516 0.000 0.635 415 G HN 0.488 nan 8.290 nan 0.000 0.520 416 D N 1.036 121.379 120.400 -0.094 0.000 2.103 416 D HA -0.069 4.569 4.640 -0.003 0.000 0.190 416 D C 2.388 178.677 176.300 -0.018 0.000 0.997 416 D CA 1.632 55.655 54.000 0.039 0.000 0.833 416 D CB -0.268 40.627 40.800 0.158 0.000 0.961 416 D HN 0.606 nan 8.370 nan 0.000 0.447 417 K N 0.421 120.846 120.400 0.042 0.000 2.207 417 K HA -0.181 4.137 4.320 -0.003 0.000 0.208 417 K C 1.902 178.573 176.600 0.117 0.000 1.046 417 K CA 1.412 57.748 56.287 0.081 0.000 0.929 417 K CB -0.205 32.368 32.500 0.122 0.000 0.720 417 K HN 0.112 nan 8.250 nan 0.000 0.463 418 A N 0.171 122.963 122.820 -0.048 0.000 2.167 418 A HA -0.008 4.310 4.320 -0.003 0.000 0.214 418 A C 1.535 179.149 177.584 0.051 0.000 1.151 418 A CA 0.660 52.728 52.037 0.052 0.000 0.735 418 A CB -0.348 18.541 19.000 -0.186 0.000 0.802 418 A HN 0.168 nan 8.150 nan 0.000 0.467 419 F N 0.896 120.885 119.950 0.064 0.000 2.416 419 F HA -0.014 4.511 4.527 -0.003 0.000 0.296 419 F C 2.292 178.086 175.800 -0.010 0.000 1.099 419 F CA 1.226 59.230 58.000 0.007 0.000 1.427 419 F CB -0.135 38.840 39.000 -0.042 0.000 1.079 419 F HN 0.337 nan 8.300 nan 0.000 0.536 420 K N -0.517 119.922 120.400 0.065 0.000 2.442 420 K HA -0.191 4.127 4.320 -0.003 0.000 0.199 420 K C 0.857 177.353 176.600 -0.173 0.000 1.044 420 K CA 1.695 57.909 56.287 -0.123 0.000 0.941 420 K CB -0.710 31.626 32.500 -0.272 0.000 0.759 420 K HN 0.302 nan 8.250 nan 0.000 0.472 421 Y N 0.896 121.247 120.300 0.084 0.000 2.449 421 Y HA 0.339 4.888 4.550 -0.003 0.000 0.254 421 Y C 0.812 176.767 175.900 0.092 0.000 1.140 421 Y CA -0.455 57.692 58.100 0.079 0.000 1.272 421 Y CB 0.598 39.105 38.460 0.078 0.000 1.114 421 Y HN -0.110 nan 8.280 nan 0.000 0.525 422 L N -0.822 120.549 121.223 0.247 0.000 2.322 422 L HA 0.617 4.955 4.340 -0.003 0.000 0.269 422 L C 0.024 176.985 176.870 0.151 0.000 1.012 422 L CA -0.644 54.322 54.840 0.210 0.000 0.815 422 L CB 2.049 44.239 42.059 0.218 0.000 1.295 422 L HN -0.127 nan 8.230 nan 0.000 0.438 423 S N 0.000 115.776 115.700 0.126 0.000 2.498 423 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 423 S CA 0.000 58.252 58.200 0.086 0.000 1.107 423 S CB 0.000 63.245 63.200 0.075 0.000 0.593 423 S HN 0.000 nan 8.310 nan 0.000 0.517