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 2wj8_1_L DATA FIRST_RESID 2 DATA SEQUENCE ALSKVKLNDT LNKDQLLSSS KYTIQRSTGD SIDTPNYDVQ KHINKLCGML DATA SEQUENCE LITEDANHKF TGLIGMLYAM SRLGREDTIK ILRDAGYHVK ANGVDVTTHR DATA SEQUENCE QDINGKEMKF EVLTLASLTT EIQINIEIES RKSYKKMLKE MGEVAPEYRH DATA SEQUENCE DSPDCGMIIL CIAALVITKL AAGDRSGLTA VIRRANNVLK NEMKRYKGLL DATA SEQUENCE PKDIANSFYE VFEKHPHFID VFVHFGIAQS STRGGSRVEG IFAGLFMNAY DATA SEQUENCE GAGQVMLRWG VLAKSVKNIM LGHASVQAEM EQVVEVYEYA QKLGGEAGFY DATA SEQUENCE HILNNPKASL LSLTQFPHFS SVVLGNAAGL GIMGEYRGTP RNQDLYDAAK DATA SEQUENCE AYAEQLKENG VINYSVLDLT AEELEAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 L N 1.625 122.848 121.223 -0.000 0.000 2.551 3 L HA -0.059 4.281 4.340 -0.000 0.000 0.228 3 L C 2.473 179.343 176.870 0.000 0.000 1.153 3 L CA 2.090 56.931 54.840 0.001 0.000 0.851 3 L CB 0.019 42.078 42.059 0.000 0.000 0.959 3 L HN 0.930 nan 8.230 nan 0.000 0.451 4 S N -1.687 114.012 115.700 -0.001 0.000 2.436 4 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 4 S C 1.852 176.452 174.600 -0.000 0.000 1.014 4 S CA 0.379 58.577 58.200 -0.002 0.000 0.950 4 S CB -0.233 62.965 63.200 -0.004 0.000 0.784 4 S HN 0.397 nan 8.310 nan 0.000 0.504 5 K N 1.066 121.466 120.400 0.001 0.000 2.296 5 K HA 0.165 4.485 4.320 -0.000 0.000 0.200 5 K C 0.736 177.338 176.600 0.003 0.000 1.048 5 K CA 0.473 56.762 56.287 0.002 0.000 0.966 5 K CB -0.312 32.190 32.500 0.002 0.000 0.754 5 K HN 0.348 nan 8.250 nan 0.000 0.466 6 V N 4.535 124.452 119.914 0.004 0.000 2.266 6 V HA 0.006 4.126 4.120 -0.000 0.000 0.240 6 V C -0.248 175.850 176.094 0.008 0.000 1.225 6 V CA 0.184 62.487 62.300 0.006 0.000 1.237 6 V CB -1.004 30.823 31.823 0.007 0.000 1.343 6 V HN 0.182 nan 8.190 nan 0.000 0.496 7 K N 5.028 125.433 120.400 0.008 0.000 2.533 7 K HA 0.652 4.972 4.320 -0.000 0.000 0.272 7 K C -2.212 174.394 176.600 0.011 0.000 0.985 7 K CA -1.159 55.135 56.287 0.010 0.000 0.876 7 K CB 2.447 34.952 32.500 0.008 0.000 1.452 7 K HN 0.336 nan 8.250 nan 0.000 0.439 8 L N 1.703 122.934 121.223 0.014 0.000 2.639 8 L HA 0.317 4.657 4.340 -0.000 0.000 0.264 8 L C -1.613 175.265 176.870 0.013 0.000 0.948 8 L CA -0.323 54.524 54.840 0.011 0.000 0.912 8 L CB 1.824 43.890 42.059 0.011 0.000 1.294 8 L HN 0.841 nan 8.230 nan 0.000 0.412 9 N N 3.047 121.751 118.700 0.007 0.000 2.968 9 N HA 0.084 4.824 4.740 -0.000 0.000 0.271 9 N C 0.415 175.918 175.510 -0.011 0.000 1.174 9 N CA 0.059 53.112 53.050 0.004 0.000 1.096 9 N CB 0.376 38.865 38.487 0.004 0.000 1.403 9 N HN 0.546 nan 8.380 nan 0.000 0.522 10 D N 0.433 120.829 120.400 -0.005 0.000 2.149 10 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 10 D C 1.177 177.439 176.300 -0.063 0.000 0.990 10 D CA 1.398 55.384 54.000 -0.023 0.000 0.839 10 D CB 0.180 40.975 40.800 -0.008 0.000 0.948 10 D HN 0.472 nan 8.370 nan 0.000 0.460 11 T N 1.157 115.668 114.554 -0.071 0.000 2.708 11 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 11 T C 2.142 176.649 174.700 -0.321 0.000 1.037 11 T CA 0.632 62.625 62.100 -0.179 0.000 1.146 11 T CB -0.393 68.409 68.868 -0.110 0.000 0.865 11 T HN 0.104 nan 8.240 nan 0.000 0.435 12 L N 1.177 122.284 121.223 -0.193 0.000 2.056 12 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 12 L C 2.213 179.019 176.870 -0.107 0.000 1.078 12 L CA 1.373 56.123 54.840 -0.150 0.000 0.749 12 L CB -0.389 41.649 42.059 -0.036 0.000 0.901 12 L HN 0.099 nan 8.230 nan 0.000 0.433 13 N N 0.101 118.756 118.700 -0.076 0.000 2.188 13 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 13 N C 1.730 177.207 175.510 -0.056 0.000 1.018 13 N CA 1.261 54.282 53.050 -0.048 0.000 0.858 13 N CB -0.161 38.307 38.487 -0.031 0.000 0.989 13 N HN 0.399 nan 8.380 nan 0.000 0.426 14 K N 0.586 120.935 120.400 -0.086 0.000 2.057 14 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 14 K C 1.553 178.110 176.600 -0.072 0.000 1.049 14 K CA 1.429 57.669 56.287 -0.077 0.000 0.931 14 K CB -0.154 32.290 32.500 -0.092 0.000 0.714 14 K HN 0.208 nan 8.250 nan 0.000 0.440 15 D N 0.613 120.939 120.400 -0.124 0.000 2.117 15 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 15 D C 2.110 178.421 176.300 0.018 0.000 0.987 15 D CA 1.101 55.075 54.000 -0.043 0.000 0.829 15 D CB 0.061 40.802 40.800 -0.099 0.000 0.961 15 D HN 0.072 nan 8.370 nan 0.000 0.460 16 Q N 0.030 119.828 119.800 -0.003 0.000 2.096 16 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 16 Q C 2.320 178.324 176.000 0.006 0.000 0.982 16 Q CA 1.203 57.013 55.803 0.012 0.000 0.850 16 Q CB -0.426 28.314 28.738 0.002 0.000 0.901 16 Q HN 0.479 nan 8.270 nan 0.000 0.422 17 L N 0.520 121.740 121.223 -0.005 0.000 2.046 17 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 17 L C 2.289 179.159 176.870 -0.000 0.000 1.077 17 L CA 1.519 56.356 54.840 -0.005 0.000 0.747 17 L CB -0.365 41.690 42.059 -0.008 0.000 0.896 17 L HN 0.242 nan 8.230 nan 0.000 0.432 18 L N -1.514 119.713 121.223 0.006 0.000 2.179 18 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 18 L C 2.353 179.235 176.870 0.019 0.000 1.096 18 L CA 0.962 55.809 54.840 0.012 0.000 0.779 18 L CB -0.614 41.453 42.059 0.014 0.000 0.922 18 L HN 0.192 nan 8.230 nan 0.000 0.443 19 S N -0.264 115.455 115.700 0.033 0.000 2.428 19 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 19 S C 1.524 176.133 174.600 0.014 0.000 1.014 19 S CA 1.156 59.379 58.200 0.039 0.000 0.957 19 S CB -0.087 63.151 63.200 0.063 0.000 0.784 19 S HN 0.532 nan 8.310 nan 0.000 0.499 20 S N 0.895 116.595 115.700 -0.001 0.000 2.481 20 S HA 0.351 4.821 4.470 -0.000 0.000 0.243 20 S C 0.024 174.592 174.600 -0.053 0.000 1.152 20 S CA -0.622 57.564 58.200 -0.024 0.000 1.168 20 S CB 0.265 63.453 63.200 -0.020 0.000 0.835 20 S HN 0.111 nan 8.310 nan 0.000 0.474 21 S N 1.030 116.699 115.700 -0.052 0.000 2.528 21 S HA 0.289 4.759 4.470 -0.000 0.000 0.277 21 S C 0.870 175.364 174.600 -0.177 0.000 1.297 21 S CA -0.552 57.599 58.200 -0.082 0.000 1.052 21 S CB 0.539 63.722 63.200 -0.027 0.000 0.917 21 S HN 0.592 nan 8.310 nan 0.000 0.492 22 K N 3.499 123.669 120.400 -0.383 0.000 2.365 22 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 22 K C -0.530 175.654 176.600 -0.692 0.000 1.042 22 K CA 0.861 56.763 56.287 -0.641 0.000 0.987 22 K CB 0.027 31.934 32.500 -0.987 0.000 0.779 22 K HN 0.581 nan 8.250 nan 0.000 0.484 23 Y N -0.256 120.043 120.300 -0.002 0.000 2.598 23 Y HA 0.487 5.037 4.550 -0.000 0.000 0.340 23 Y C 0.179 176.074 175.900 -0.007 0.000 1.038 23 Y CA -1.657 56.441 58.100 -0.004 0.000 1.100 23 Y CB 1.641 40.098 38.460 -0.005 0.000 1.281 23 Y HN -0.169 nan 8.280 nan 0.000 0.488 24 T N -0.469 114.179 114.554 0.156 0.000 2.900 24 T HA 0.762 5.112 4.350 -0.000 0.000 0.295 24 T C -0.892 173.840 174.700 0.054 0.000 1.044 24 T CA -0.802 61.342 62.100 0.073 0.000 0.995 24 T CB 1.342 70.234 68.868 0.041 0.000 1.072 24 T HN 0.641 nan 8.240 nan 0.000 0.473 25 I N -0.389 120.193 120.570 0.020 0.000 2.498 25 I HA 0.726 4.896 4.170 -0.000 0.000 0.301 25 I C -0.516 175.594 176.117 -0.011 0.000 0.984 25 I CA -0.866 60.434 61.300 0.000 0.000 1.204 25 I CB 1.569 39.558 38.000 -0.019 0.000 1.362 25 I HN 0.673 nan 8.210 nan 0.000 0.471 26 Q N 4.537 124.345 119.800 0.013 0.000 2.292 26 Q HA 0.538 4.878 4.340 -0.000 0.000 0.270 26 Q C -1.251 174.772 176.000 0.039 0.000 1.024 26 Q CA -0.726 55.116 55.803 0.066 0.000 0.768 26 Q CB 2.400 31.292 28.738 0.257 0.000 1.250 26 Q HN 0.625 nan 8.270 nan 0.000 0.447 27 R N 0.853 121.342 120.500 -0.019 0.000 2.428 27 R HA 0.462 4.802 4.340 -0.000 0.000 0.294 27 R C -0.484 175.899 176.300 0.137 0.000 1.000 27 R CA -0.486 55.618 56.100 0.007 0.000 0.960 27 R CB 1.381 31.628 30.300 -0.087 0.000 1.076 27 R HN 0.405 nan 8.270 nan 0.000 0.475 28 S N 1.281 117.035 115.700 0.090 0.000 2.439 28 S HA 0.024 4.494 4.470 -0.000 0.000 0.282 28 S C 1.214 175.875 174.600 0.102 0.000 1.170 28 S CA -0.567 57.683 58.200 0.083 0.000 1.054 28 S CB 1.268 64.472 63.200 0.007 0.000 0.956 28 S HN 0.709 nan 8.310 nan 0.000 0.490 29 T N 1.136 115.723 114.554 0.055 0.000 2.951 29 T HA 0.319 4.669 4.350 -0.000 0.000 0.268 29 T C 1.211 175.867 174.700 -0.072 0.000 1.073 29 T CA 0.620 62.642 62.100 -0.130 0.000 1.134 29 T CB -0.223 68.376 68.868 -0.448 0.000 0.884 29 T HN 0.904 nan 8.240 nan 0.000 0.479 30 G N 0.653 109.439 108.800 -0.022 0.000 2.249 30 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.089 30 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.089 30 G C -0.494 174.406 174.900 -0.001 0.000 1.206 30 G CA 0.256 45.357 45.100 0.002 0.000 1.190 30 G HN 0.156 nan 8.290 nan 0.000 0.454 31 D N 0.082 120.484 120.400 0.003 0.000 2.468 31 D HA 0.481 5.121 4.640 -0.000 0.000 0.243 31 D C 0.793 177.092 176.300 -0.002 0.000 0.994 31 D CA 1.568 55.570 54.000 0.003 0.000 0.932 31 D CB 0.602 41.407 40.800 0.009 0.000 1.078 31 D HN 0.356 nan 8.370 nan 0.000 0.473 32 S N -0.880 114.816 115.700 -0.006 0.000 2.533 32 S HA 0.564 5.034 4.470 -0.000 0.000 0.271 32 S C -1.260 173.333 174.600 -0.011 0.000 1.143 32 S CA -0.617 57.578 58.200 -0.008 0.000 0.891 32 S CB 1.405 64.605 63.200 -0.001 0.000 1.105 32 S HN -0.013 nan 8.310 nan 0.000 0.468 33 I N 2.346 122.911 120.570 -0.008 0.000 2.436 33 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 33 I C -1.078 175.064 176.117 0.041 0.000 1.010 33 I CA -0.761 60.555 61.300 0.027 0.000 1.098 33 I CB 1.910 39.916 38.000 0.010 0.000 1.266 33 I HN 0.565 nan 8.210 nan 0.000 0.434 34 D N 3.954 124.391 120.400 0.061 0.000 2.371 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.256 34 D C 0.020 176.332 176.300 0.020 0.000 1.193 34 D CA 0.147 54.162 54.000 0.025 0.000 0.881 34 D CB 0.698 41.505 40.800 0.012 0.000 1.143 34 D HN 0.496 nan 8.370 nan 0.000 0.473 35 T N 0.204 114.751 114.554 -0.011 0.000 3.253 35 T HA 0.387 4.737 4.350 -0.000 0.000 0.391 35 T C -2.651 172.004 174.700 -0.074 0.000 1.527 35 T CA -2.237 59.843 62.100 -0.035 0.000 1.268 35 T CB 0.766 69.616 68.868 -0.030 0.000 1.126 35 T HN 0.064 nan 8.240 nan 0.000 0.620 36 P HA 0.326 nan 4.420 nan 0.000 0.279 36 P C -0.311 176.881 177.300 -0.179 0.000 1.239 36 P CA -0.360 62.674 63.100 -0.110 0.000 0.789 36 P CB 0.920 32.565 31.700 -0.092 0.000 0.933 37 N N 0.882 119.474 118.700 -0.180 0.000 2.491 37 N HA 0.179 4.919 4.740 -0.000 0.000 0.279 37 N C 1.047 176.420 175.510 -0.229 0.000 1.236 37 N CA -0.516 52.353 53.050 -0.301 0.000 0.982 37 N CB 0.081 38.452 38.487 -0.194 0.000 1.194 37 N HN 0.235 nan 8.380 nan 0.000 0.582 38 Y N -0.582 119.696 120.300 -0.036 0.000 2.241 38 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 38 Y C 1.945 177.836 175.900 -0.015 0.000 1.166 38 Y CA 1.367 59.446 58.100 -0.035 0.000 1.203 38 Y CB -0.615 37.828 38.460 -0.029 0.000 0.977 38 Y HN 0.614 nan 8.280 nan 0.000 0.529 39 D N -0.426 120.051 120.400 0.128 0.000 2.178 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 39 D C 1.830 178.168 176.300 0.063 0.000 0.980 39 D CA 1.248 55.297 54.000 0.082 0.000 0.842 39 D CB -0.803 40.029 40.800 0.054 0.000 0.948 39 D HN 0.304 nan 8.370 nan 0.000 0.472 40 V N 0.205 120.142 119.914 0.037 0.000 3.506 40 V HA -0.062 4.058 4.120 -0.000 0.000 0.263 40 V C 2.560 178.711 176.094 0.094 0.000 1.203 40 V CA 0.476 62.798 62.300 0.037 0.000 1.133 40 V CB -0.193 31.614 31.823 -0.026 0.000 0.802 40 V HN 0.193 nan 8.190 nan 0.000 0.459 41 Q N 0.531 120.380 119.800 0.081 0.000 2.077 41 Q HA -0.320 4.020 4.340 -0.000 0.000 0.206 41 Q C 2.225 178.355 176.000 0.217 0.000 0.989 41 Q CA 2.190 58.054 55.803 0.102 0.000 0.853 41 Q CB -0.014 28.750 28.738 0.044 0.000 0.907 41 Q HN 0.535 nan 8.270 nan 0.000 0.418 42 K N -0.741 119.764 120.400 0.175 0.000 2.097 42 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 42 K C 2.255 178.946 176.600 0.152 0.000 1.049 42 K CA 1.339 57.721 56.287 0.159 0.000 0.933 42 K CB -0.224 32.344 32.500 0.114 0.000 0.717 42 K HN 0.339 nan 8.250 nan 0.000 0.442 43 H N 0.545 119.662 119.070 0.079 0.000 2.389 43 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 43 H C 1.837 177.200 175.328 0.058 0.000 1.081 43 H CA 1.605 57.689 56.048 0.060 0.000 1.345 43 H CB 0.119 29.906 29.762 0.043 0.000 1.393 43 H HN 0.156 nan 8.280 nan 0.000 0.520 44 I N 0.575 121.294 120.570 0.249 0.000 2.315 44 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 44 I C 2.443 178.591 176.117 0.052 0.000 1.117 44 I CA 1.288 62.702 61.300 0.189 0.000 1.404 44 I CB -0.373 37.775 38.000 0.248 0.000 1.071 44 I HN 0.219 nan 8.210 nan 0.000 0.419 45 N N 1.379 120.110 118.700 0.052 0.000 2.166 45 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 45 N C 1.866 177.306 175.510 -0.117 0.000 1.019 45 N CA 1.445 54.389 53.050 -0.177 0.000 0.856 45 N CB -0.063 38.400 38.487 -0.041 0.000 0.993 45 N HN 0.165 nan 8.380 nan 0.000 0.426 46 K N -0.273 120.096 120.400 -0.052 0.000 2.057 46 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 46 K C 1.873 178.440 176.600 -0.055 0.000 1.050 46 K CA 0.899 57.174 56.287 -0.019 0.000 0.935 46 K CB -0.211 32.251 32.500 -0.064 0.000 0.715 46 K HN 0.217 nan 8.250 nan 0.000 0.439 47 L N 0.996 122.158 121.223 -0.103 0.000 2.093 47 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 47 L C 2.098 178.926 176.870 -0.070 0.000 1.085 47 L CA 1.561 56.352 54.840 -0.083 0.000 0.755 47 L CB -0.510 41.528 42.059 -0.035 0.000 0.904 47 L HN 0.240 nan 8.230 nan 0.000 0.435 48 C N -0.249 118.992 119.300 -0.098 0.000 2.446 48 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 48 C C 2.777 177.694 174.990 -0.123 0.000 1.275 48 C CA 0.704 59.647 59.018 -0.124 0.000 1.727 48 C CB -1.823 25.771 27.740 -0.242 0.000 2.010 48 C HN 0.751 nan 8.230 nan 0.000 0.486 49 G N -0.098 108.633 108.800 -0.115 0.000 2.422 49 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 49 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 49 G C 1.611 176.531 174.900 0.033 0.000 1.146 49 G CA 0.637 45.694 45.100 -0.072 0.000 0.769 49 G HN 0.498 nan 8.290 nan 0.000 0.547 50 M N -0.275 119.324 119.600 -0.001 0.000 2.159 50 M HA 0.072 4.552 4.480 -0.000 0.000 0.263 50 M C 2.470 178.765 176.300 -0.009 0.000 1.063 50 M CA 1.051 56.326 55.300 -0.041 0.000 1.110 50 M CB -0.247 32.286 32.600 -0.111 0.000 1.374 50 M HN 0.158 nan 8.290 nan 0.000 0.411 51 L N -0.456 120.758 121.223 -0.014 0.000 2.156 51 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 51 L C 2.158 179.072 176.870 0.074 0.000 1.095 51 L CA 0.815 55.653 54.840 -0.004 0.000 0.770 51 L CB -0.358 41.716 42.059 0.026 0.000 0.914 51 L HN 0.290 nan 8.230 nan 0.000 0.439 52 L N -0.270 120.985 121.223 0.052 0.000 2.156 52 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 52 L C 2.360 179.379 176.870 0.249 0.000 1.095 52 L CA 0.997 55.876 54.840 0.064 0.000 0.770 52 L CB -0.272 41.593 42.059 -0.324 0.000 0.914 52 L HN 0.339 nan 8.230 nan 0.000 0.439 53 I N -4.045 116.678 120.570 0.255 0.000 2.876 53 I HA 0.018 4.188 4.170 -0.000 0.000 0.264 53 I C 0.655 176.888 176.117 0.193 0.000 1.204 53 I CA 0.249 61.735 61.300 0.311 0.000 1.485 53 I CB -0.532 37.681 38.000 0.356 0.000 1.103 53 I HN -0.110 nan 8.210 nan 0.000 0.446 54 T N 3.588 118.217 114.554 0.126 0.000 2.784 54 T HA 0.032 4.382 4.350 -0.000 0.000 0.291 54 T C 0.145 174.891 174.700 0.077 0.000 0.942 54 T CA -0.008 62.135 62.100 0.072 0.000 1.161 54 T CB 0.104 68.978 68.868 0.009 0.000 0.885 54 T HN 0.351 nan 8.240 nan 0.000 0.534 55 E N 3.453 123.697 120.200 0.073 0.000 2.324 55 E HA -0.034 4.316 4.350 -0.000 0.000 0.271 55 E C -0.257 176.371 176.600 0.047 0.000 1.028 55 E CA -0.327 56.114 56.400 0.068 0.000 0.890 55 E CB 0.253 29.986 29.700 0.056 0.000 1.004 55 E HN 0.605 nan 8.360 nan 0.000 0.431 56 D N 1.899 122.333 120.400 0.057 0.000 2.746 56 D HA -0.193 4.447 4.640 -0.000 0.000 0.241 56 D C -0.606 175.695 176.300 0.001 0.000 1.140 56 D CA 0.857 54.883 54.000 0.042 0.000 0.707 56 D CB -1.172 39.649 40.800 0.034 0.000 1.034 56 D HN 0.505 nan 8.370 nan 0.000 0.423 57 A N 0.976 123.773 122.820 -0.039 0.000 2.386 57 A HA 0.305 4.624 4.320 -0.000 0.000 0.248 57 A C 0.748 178.173 177.584 -0.265 0.000 1.082 57 A CA -0.229 51.689 52.037 -0.198 0.000 0.789 57 A CB 0.512 19.289 19.000 -0.371 0.000 1.025 57 A HN 0.261 nan 8.150 nan 0.000 0.490 58 N N 0.584 119.147 118.700 -0.227 0.000 2.482 58 N HA 0.091 4.831 4.740 -0.000 0.000 0.242 58 N C -0.123 175.270 175.510 -0.195 0.000 1.100 58 N CA -0.085 52.884 53.050 -0.136 0.000 0.946 58 N CB -0.006 38.469 38.487 -0.019 0.000 1.227 58 N HN 0.559 nan 8.380 nan 0.000 0.508 59 H N 2.322 121.375 119.070 -0.029 0.000 2.708 59 H HA 0.045 4.601 4.556 -0.000 0.000 0.309 59 H C 1.083 176.309 175.328 -0.171 0.000 1.084 59 H CA 0.069 56.078 56.048 -0.066 0.000 1.165 59 H CB 0.416 30.147 29.762 -0.051 0.000 1.388 59 H HN 0.606 nan 8.280 nan 0.000 0.553 60 K N 0.430 120.699 120.400 -0.219 0.000 2.155 60 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 60 K C 0.392 176.571 176.600 -0.702 0.000 1.052 60 K CA 1.028 56.980 56.287 -0.560 0.000 0.948 60 K CB 0.223 32.168 32.500 -0.925 0.000 0.728 60 K HN 0.142 nan 8.250 nan 0.000 0.448 61 F N -0.754 119.144 119.950 -0.087 0.000 2.682 61 F HA 0.159 4.686 4.527 -0.000 0.000 0.308 61 F C 1.826 177.525 175.800 -0.169 0.000 1.093 61 F CA -0.096 57.835 58.000 -0.115 0.000 1.244 61 F CB 0.225 39.170 39.000 -0.092 0.000 1.052 61 F HN -0.136 nan 8.300 nan 0.000 0.573 62 T N -0.171 114.358 114.554 -0.041 0.000 2.833 62 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 62 T C 2.456 176.818 174.700 -0.564 0.000 1.054 62 T CA 1.548 63.560 62.100 -0.148 0.000 1.135 62 T CB -0.741 68.153 68.868 0.043 0.000 0.869 62 T HN 0.470 nan 8.240 nan 0.000 0.466 63 G N 1.613 109.928 108.800 -0.810 0.000 2.418 63 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 63 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 63 G C 1.462 175.919 174.900 -0.739 0.000 1.158 63 G CA 0.318 44.597 45.100 -1.368 0.000 0.771 63 G HN 0.402 nan 8.290 nan 0.000 0.545 64 L N 0.388 121.390 121.223 -0.368 0.000 2.072 64 L HA 0.124 4.464 4.340 -0.000 0.000 0.205 64 L C 2.754 179.516 176.870 -0.181 0.000 1.079 64 L CA 1.314 56.029 54.840 -0.208 0.000 0.752 64 L CB -0.554 41.477 42.059 -0.046 0.000 0.906 64 L HN 0.229 nan 8.230 nan 0.000 0.436 65 I N 0.141 120.634 120.570 -0.129 0.000 2.226 65 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 65 I C 2.629 178.724 176.117 -0.037 0.000 1.100 65 I CA 1.233 62.495 61.300 -0.065 0.000 1.374 65 I CB -0.723 37.260 38.000 -0.030 0.000 1.057 65 I HN 0.325 nan 8.210 nan 0.000 0.413 66 G N 0.565 109.340 108.800 -0.042 0.000 2.440 66 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 66 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 66 G C 1.647 176.621 174.900 0.124 0.000 1.154 66 G CA 0.520 45.734 45.100 0.190 0.000 0.767 66 G HN 0.115 nan 8.290 nan 0.000 0.552 67 M N 0.202 119.780 119.600 -0.037 0.000 2.159 67 M HA 0.122 4.602 4.480 -0.000 0.000 0.263 67 M C 2.631 178.768 176.300 -0.272 0.000 1.063 67 M CA 0.853 56.011 55.300 -0.238 0.000 1.110 67 M CB -1.027 31.163 32.600 -0.683 0.000 1.374 67 M HN 0.201 nan 8.290 nan 0.000 0.411 68 L N -1.919 119.187 121.223 -0.195 0.000 2.083 68 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 68 L C 2.499 179.316 176.870 -0.090 0.000 1.083 68 L CA 1.181 55.942 54.840 -0.131 0.000 0.752 68 L CB -0.882 41.135 42.059 -0.069 0.000 0.899 68 L HN 0.175 nan 8.230 nan 0.000 0.433 69 Y N 0.650 120.850 120.300 -0.167 0.000 2.200 69 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 69 Y C 2.480 178.190 175.900 -0.316 0.000 1.137 69 Y CA 1.122 59.117 58.100 -0.175 0.000 1.163 69 Y CB -0.252 38.130 38.460 -0.129 0.000 0.988 69 Y HN 0.097 nan 8.280 nan 0.000 0.518 70 A N 0.009 122.536 122.820 -0.489 0.000 1.933 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 70 A C 2.292 179.504 177.584 -0.621 0.000 1.175 70 A CA 1.920 53.322 52.037 -1.058 0.000 0.628 70 A CB -0.713 17.679 19.000 -1.012 0.000 0.814 70 A HN 0.561 nan 8.150 nan 0.000 0.444 71 M N 0.224 119.613 119.600 -0.353 0.000 2.200 71 M HA -0.118 4.362 4.480 -0.000 0.000 0.265 71 M C 2.420 178.577 176.300 -0.239 0.000 1.066 71 M CA 1.633 56.803 55.300 -0.216 0.000 1.127 71 M CB -0.289 32.219 32.600 -0.154 0.000 1.379 71 M HN 0.636 nan 8.290 nan 0.000 0.420 72 S N 0.102 115.636 115.700 -0.277 0.000 2.453 72 S HA -0.042 4.427 4.470 -0.000 0.000 0.231 72 S C 1.879 176.322 174.600 -0.262 0.000 1.005 72 S CA 0.564 58.604 58.200 -0.266 0.000 0.949 72 S CB -0.347 62.736 63.200 -0.195 0.000 0.774 72 S HN 0.444 nan 8.310 nan 0.000 0.510 73 R N 0.506 120.819 120.500 -0.313 0.000 2.093 73 R HA 0.247 4.587 4.340 -0.000 0.000 0.224 73 R C 2.235 178.582 176.300 0.078 0.000 1.101 73 R CA 1.080 57.104 56.100 -0.127 0.000 0.979 73 R CB -0.487 29.714 30.300 -0.167 0.000 0.877 73 R HN 0.414 nan 8.270 nan 0.000 0.441 74 L N -0.153 121.069 121.223 -0.002 0.000 2.109 74 L HA 0.040 4.379 4.340 -0.000 0.000 0.207 74 L C 0.844 177.650 176.870 -0.106 0.000 1.086 74 L CA 0.756 55.622 54.840 0.043 0.000 0.760 74 L CB -0.426 41.653 42.059 0.034 0.000 0.910 74 L HN 0.373 nan 8.230 nan 0.000 0.437 75 G N -0.314 108.225 108.800 -0.436 0.000 2.999 75 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 75 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 75 G C 0.418 175.058 174.900 -0.434 0.000 1.057 75 G CA 0.069 44.613 45.100 -0.927 0.000 0.784 75 G HN 0.230 nan 8.290 nan 0.000 0.575 76 R N 0.918 121.209 120.500 -0.349 0.000 2.301 76 R HA -0.296 4.044 4.340 -0.000 0.000 0.250 76 R C 2.256 178.492 176.300 -0.106 0.000 1.102 76 R CA 2.968 58.963 56.100 -0.174 0.000 0.933 76 R CB -0.457 29.762 30.300 -0.136 0.000 0.955 76 R HN 0.840 nan 8.270 nan 0.000 0.439 77 E N -0.523 119.624 120.200 -0.089 0.000 2.049 77 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 77 E C 1.882 178.470 176.600 -0.019 0.000 1.007 77 E CA 1.669 58.050 56.400 -0.032 0.000 0.809 77 E CB -0.183 29.519 29.700 0.004 0.000 0.749 77 E HN 0.430 nan 8.360 nan 0.000 0.450 78 D N -0.603 119.787 120.400 -0.017 0.000 2.117 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 78 D C 2.087 178.387 176.300 -0.000 0.000 0.982 78 D CA 1.520 55.523 54.000 0.005 0.000 0.828 78 D CB -0.341 40.480 40.800 0.035 0.000 0.967 78 D HN 0.172 nan 8.370 nan 0.000 0.464 79 T N 0.038 114.581 114.554 -0.019 0.000 2.720 79 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 79 T C 2.279 176.990 174.700 0.018 0.000 1.037 79 T CA 0.968 63.072 62.100 0.005 0.000 1.144 79 T CB -0.331 68.531 68.868 -0.010 0.000 0.864 79 T HN 0.089 nan 8.240 nan 0.000 0.444 80 I N 0.605 121.174 120.570 -0.002 0.000 2.226 80 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 80 I C 2.784 178.902 176.117 0.002 0.000 1.100 80 I CA 1.590 62.890 61.300 -0.000 0.000 1.374 80 I CB -0.372 37.620 38.000 -0.014 0.000 1.057 80 I HN 0.298 nan 8.210 nan 0.000 0.413 81 K N 1.576 121.974 120.400 -0.004 0.000 2.063 81 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 81 K C 2.239 178.831 176.600 -0.013 0.000 1.048 81 K CA 1.870 58.152 56.287 -0.008 0.000 0.928 81 K CB -0.232 32.264 32.500 -0.006 0.000 0.713 81 K HN 0.471 nan 8.250 nan 0.000 0.442 82 I N -0.901 119.662 120.570 -0.012 0.000 2.394 82 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 82 I C 1.603 177.729 176.117 0.015 0.000 1.136 82 I CA 1.004 62.276 61.300 -0.047 0.000 1.425 82 I CB -0.122 37.848 38.000 -0.050 0.000 1.079 82 I HN 0.101 nan 8.210 nan 0.000 0.425 83 L N 1.415 122.678 121.223 0.067 0.000 2.072 83 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 83 L C 2.846 179.810 176.870 0.157 0.000 1.079 83 L CA 1.665 56.585 54.840 0.133 0.000 0.752 83 L CB -1.323 40.782 42.059 0.078 0.000 0.906 83 L HN 0.344 nan 8.230 nan 0.000 0.436 84 R N -0.471 120.064 120.500 0.059 0.000 2.090 84 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 84 R C 1.703 178.005 176.300 0.005 0.000 1.110 84 R CA 1.166 57.275 56.100 0.014 0.000 0.973 84 R CB -0.171 30.110 30.300 -0.031 0.000 0.869 84 R HN 0.344 nan 8.270 nan 0.000 0.440 85 D N 0.755 121.154 120.400 -0.001 0.000 2.219 85 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 85 D C 1.653 177.948 176.300 -0.009 0.000 0.970 85 D CA 1.127 55.115 54.000 -0.019 0.000 0.851 85 D CB -0.067 40.705 40.800 -0.047 0.000 0.943 85 D HN 0.211 nan 8.370 nan 0.000 0.488 86 A N -0.156 122.687 122.820 0.039 0.000 2.014 86 A HA 0.305 4.625 4.320 -0.000 0.000 0.218 86 A C 1.675 179.215 177.584 -0.073 0.000 1.163 86 A CA 1.448 53.537 52.037 0.087 0.000 0.652 86 A CB -0.129 19.062 19.000 0.320 0.000 0.808 86 A HN 0.290 nan 8.150 nan 0.000 0.449 87 G N -2.501 106.232 108.800 -0.111 0.000 2.237 87 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G C -0.469 174.194 174.900 -0.396 0.000 1.039 87 G CA -0.186 44.765 45.100 -0.248 0.000 0.719 87 G HN 0.379 nan 8.290 nan 0.000 0.491 88 Y N 0.106 120.415 120.300 0.016 0.000 2.446 88 Y HA 0.582 5.132 4.550 -0.000 0.000 0.345 88 Y C 0.610 176.507 175.900 -0.004 0.000 0.984 88 Y CA -1.023 57.087 58.100 0.016 0.000 1.058 88 Y CB 1.394 39.836 38.460 -0.029 0.000 1.220 88 Y HN 0.229 nan 8.280 nan 0.000 0.455 89 H N 3.099 122.236 119.070 0.111 0.000 2.782 89 H HA 0.399 4.955 4.556 -0.000 0.000 0.285 89 H C -0.781 174.563 175.328 0.026 0.000 1.093 89 H CA -0.214 55.862 56.048 0.047 0.000 1.410 89 H CB 0.906 30.683 29.762 0.025 0.000 1.439 89 H HN 0.530 nan 8.280 nan 0.000 0.469 90 V N 2.449 122.385 119.914 0.036 0.000 2.417 90 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 90 V C -0.010 176.089 176.094 0.009 0.000 1.024 90 V CA -1.142 61.164 62.300 0.009 0.000 0.861 90 V CB 1.766 33.580 31.823 -0.015 0.000 0.985 90 V HN 0.496 nan 8.190 nan 0.000 0.436 91 K N 4.612 125.017 120.400 0.008 0.000 2.244 91 K HA 0.717 5.037 4.320 -0.000 0.000 0.263 91 K C 0.188 176.787 176.600 -0.003 0.000 1.103 91 K CA 0.110 56.402 56.287 0.008 0.000 0.966 91 K CB 0.470 32.977 32.500 0.012 0.000 1.429 91 K HN 1.121 nan 8.250 nan 0.000 0.434 92 A N 4.021 126.838 122.820 -0.005 0.000 2.450 92 A HA 0.200 4.520 4.320 -0.000 0.000 0.255 92 A C -0.339 177.240 177.584 -0.009 0.000 1.096 92 A CA -0.367 51.666 52.037 -0.008 0.000 0.778 92 A CB -0.030 18.963 19.000 -0.012 0.000 1.031 92 A HN 0.808 nan 8.150 nan 0.000 0.494 93 N N 1.867 120.562 118.700 -0.008 0.000 2.424 93 N HA 0.469 5.209 4.740 -0.000 0.000 0.271 93 N C 0.076 175.573 175.510 -0.022 0.000 0.985 93 N CA 0.231 53.274 53.050 -0.013 0.000 0.921 93 N CB 1.325 39.806 38.487 -0.009 0.000 1.149 93 N HN 0.673 nan 8.380 nan 0.000 0.492 94 G N 2.109 110.894 108.800 -0.025 0.000 2.358 94 G HA2 0.328 4.288 3.960 -0.000 0.000 0.273 94 G HA3 0.328 4.288 3.960 -0.000 0.000 0.273 94 G C -0.367 174.510 174.900 -0.039 0.000 1.215 94 G CA -0.369 44.711 45.100 -0.033 0.000 0.910 94 G HN 0.469 nan 8.290 nan 0.000 0.467 95 V N 4.359 124.244 119.914 -0.049 0.000 2.385 95 V HA 0.283 4.403 4.120 -0.000 0.000 0.269 95 V C -0.493 175.561 176.094 -0.067 0.000 1.043 95 V CA -0.581 61.682 62.300 -0.061 0.000 0.906 95 V CB 1.002 32.785 31.823 -0.066 0.000 0.995 95 V HN 0.672 nan 8.190 nan 0.000 0.467 96 D N 3.084 123.441 120.400 -0.073 0.000 2.527 96 D HA 0.503 5.143 4.640 -0.000 0.000 0.233 96 D C -0.694 175.542 176.300 -0.107 0.000 1.063 96 D CA -0.406 53.551 54.000 -0.072 0.000 0.880 96 D CB 2.665 43.437 40.800 -0.046 0.000 1.457 96 D HN 0.246 nan 8.370 nan 0.000 0.475 97 V N 1.187 121.036 119.914 -0.108 0.000 2.432 97 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 97 V C 0.458 176.517 176.094 -0.058 0.000 1.043 97 V CA -0.195 62.022 62.300 -0.139 0.000 0.925 97 V CB 0.958 32.701 31.823 -0.133 0.000 0.985 97 V HN 0.744 nan 8.190 nan 0.000 0.466 98 T N 0.443 114.973 114.554 -0.040 0.000 2.900 98 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 98 T C -0.358 174.375 174.700 0.055 0.000 1.044 98 T CA -0.726 61.380 62.100 0.009 0.000 0.995 98 T CB 1.720 70.595 68.868 0.011 0.000 1.072 98 T HN 0.484 nan 8.240 nan 0.000 0.473 99 T N 2.349 116.945 114.554 0.069 0.000 2.743 99 T HA 0.368 4.718 4.350 -0.000 0.000 0.293 99 T C -0.583 174.200 174.700 0.138 0.000 0.945 99 T CA -0.314 61.845 62.100 0.098 0.000 1.030 99 T CB 0.051 68.951 68.868 0.055 0.000 0.912 99 T HN 0.822 nan 8.240 nan 0.000 0.483 100 H N 2.588 121.714 119.070 0.093 0.000 2.481 100 H HA 0.476 5.032 4.556 -0.000 0.000 0.333 100 H C -0.237 175.179 175.328 0.146 0.000 1.066 100 H CA -0.826 55.280 56.048 0.097 0.000 1.209 100 H CB 0.627 30.437 29.762 0.080 0.000 1.445 100 H HN 0.425 nan 8.280 nan 0.000 0.488 101 R N 4.389 124.640 120.500 -0.416 0.000 2.229 101 R HA 0.277 4.617 4.340 -0.000 0.000 0.332 101 R C -0.846 175.209 176.300 -0.408 0.000 0.989 101 R CA -0.587 55.351 56.100 -0.271 0.000 0.842 101 R CB 1.317 31.528 30.300 -0.149 0.000 1.119 101 R HN 0.644 nan 8.270 nan 0.000 0.456 102 Q N 2.228 121.953 119.800 -0.124 0.000 2.289 102 Q HA 0.157 4.497 4.340 -0.000 0.000 0.270 102 Q C -1.573 174.473 176.000 0.077 0.000 1.038 102 Q CA -0.907 54.887 55.803 -0.015 0.000 0.812 102 Q CB 2.030 30.840 28.738 0.120 0.000 1.300 102 Q HN 0.610 nan 8.270 nan 0.000 0.427 103 D N 3.857 124.282 120.400 0.042 0.000 2.422 103 D HA 0.301 4.941 4.640 -0.000 0.000 0.227 103 D C -0.595 175.741 176.300 0.059 0.000 1.190 103 D CA -0.172 53.854 54.000 0.044 0.000 0.905 103 D CB 0.325 41.136 40.800 0.018 0.000 1.034 103 D HN 0.251 nan 8.370 nan 0.000 0.507 104 I N 2.696 123.319 120.570 0.089 0.000 2.315 104 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 104 I C 0.238 176.389 176.117 0.057 0.000 1.006 104 I CA -0.502 60.849 61.300 0.084 0.000 1.265 104 I CB 0.563 38.645 38.000 0.138 0.000 1.387 104 I HN 0.322 nan 8.210 nan 0.000 0.475 105 N N 5.502 124.225 118.700 0.039 0.000 2.740 105 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 105 N C 0.958 176.481 175.510 0.021 0.000 1.062 105 N CA 1.017 54.083 53.050 0.027 0.000 0.704 105 N CB -1.118 37.386 38.487 0.028 0.000 0.968 105 N HN 1.148 nan 8.380 nan 0.000 0.547 106 G N -0.685 108.127 108.800 0.020 0.000 2.640 106 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.226 106 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.226 106 G C 0.041 174.948 174.900 0.011 0.000 1.222 106 G CA 0.704 45.812 45.100 0.013 0.000 0.729 106 G HN 0.479 nan 8.290 nan 0.000 0.516 107 K N 2.057 122.464 120.400 0.012 0.000 2.383 107 K HA 0.361 4.681 4.320 -0.000 0.000 0.286 107 K C 0.267 176.871 176.600 0.008 0.000 1.051 107 K CA -0.141 56.148 56.287 0.005 0.000 0.974 107 K CB 1.094 33.595 32.500 0.001 0.000 0.968 107 K HN 0.463 nan 8.250 nan 0.000 0.475 108 E N 4.399 124.596 120.200 -0.005 0.000 2.299 108 E HA 0.024 4.374 4.350 -0.000 0.000 0.272 108 E C -0.590 175.992 176.600 -0.029 0.000 1.043 108 E CA 0.145 56.539 56.400 -0.009 0.000 0.895 108 E CB 0.543 30.230 29.700 -0.021 0.000 1.011 108 E HN 0.354 nan 8.360 nan 0.000 0.432 109 M N 3.570 123.160 119.600 -0.016 0.000 2.535 109 M HA 0.386 4.866 4.480 -0.000 0.000 0.314 109 M C -0.440 175.767 176.300 -0.155 0.000 1.153 109 M CA -0.839 54.391 55.300 -0.117 0.000 0.924 109 M CB 2.238 34.758 32.600 -0.133 0.000 1.710 109 M HN 0.179 nan 8.290 nan 0.000 0.451 110 K N 1.592 121.801 120.400 -0.318 0.000 2.159 110 K HA 0.717 5.037 4.320 -0.000 0.000 0.266 110 K C -1.638 174.689 176.600 -0.455 0.000 0.975 110 K CA -0.250 55.901 56.287 -0.227 0.000 0.865 110 K CB 1.538 33.952 32.500 -0.144 0.000 1.087 110 K HN 0.400 nan 8.250 nan 0.000 0.446 111 F N 0.871 120.843 119.950 0.037 0.000 2.569 111 F HA 0.198 4.725 4.527 -0.000 0.000 0.312 111 F C 0.123 175.973 175.800 0.083 0.000 1.109 111 F CA -0.951 57.084 58.000 0.058 0.000 0.919 111 F CB 1.915 40.965 39.000 0.083 0.000 1.211 111 F HN 0.242 nan 8.300 nan 0.000 0.446 112 E N 3.416 123.785 120.200 0.282 0.000 2.044 112 E HA 0.406 4.755 4.350 -0.000 0.000 0.282 112 E C -0.607 176.193 176.600 0.333 0.000 1.031 112 E CA -0.224 56.334 56.400 0.264 0.000 0.824 112 E CB 1.530 31.395 29.700 0.276 0.000 1.076 112 E HN 0.468 nan 8.360 nan 0.000 0.395 113 V N 0.793 120.801 119.914 0.156 0.000 3.019 113 V HA 0.607 4.727 4.120 -0.000 0.000 0.317 113 V C -0.053 175.962 176.094 -0.131 0.000 1.094 113 V CA -1.108 61.218 62.300 0.045 0.000 1.000 113 V CB 1.669 33.490 31.823 -0.003 0.000 1.060 113 V HN 0.415 nan 8.190 nan 0.000 0.443 114 L N 1.798 122.927 121.223 -0.157 0.000 2.322 114 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 114 L C 0.679 177.480 176.870 -0.116 0.000 1.036 114 L CA -0.489 54.237 54.840 -0.190 0.000 0.807 114 L CB 2.121 44.070 42.059 -0.184 0.000 1.226 114 L HN 0.940 nan 8.230 nan 0.000 0.433 115 T N 1.252 115.747 114.554 -0.099 0.000 3.455 115 T HA 0.465 4.815 4.350 -0.000 0.000 0.286 115 T C -0.284 174.377 174.700 -0.063 0.000 1.157 115 T CA -0.387 61.670 62.100 -0.072 0.000 1.090 115 T CB -0.859 67.976 68.868 -0.055 0.000 1.112 115 T HN 0.264 nan 8.240 nan 0.000 0.779 116 L N 1.977 123.160 121.223 -0.067 0.000 2.334 116 L HA 0.686 5.026 4.340 -0.000 0.000 0.276 116 L C 1.381 178.224 176.870 -0.045 0.000 1.014 116 L CA -1.131 53.678 54.840 -0.053 0.000 0.815 116 L CB 1.529 43.553 42.059 -0.058 0.000 1.268 116 L HN 0.528 nan 8.230 nan 0.000 0.428 117 A N 1.053 123.858 122.820 -0.026 0.000 1.903 117 A HA -0.071 4.249 4.320 -0.000 0.000 0.213 117 A C 2.185 179.764 177.584 -0.008 0.000 1.185 117 A CA 1.286 53.313 52.037 -0.016 0.000 0.628 117 A CB -0.449 18.549 19.000 -0.004 0.000 0.830 117 A HN 0.811 nan 8.150 nan 0.000 0.446 118 S N -1.259 114.443 115.700 0.003 0.000 2.402 118 S HA 0.106 4.576 4.470 -0.000 0.000 0.229 118 S C 0.386 174.991 174.600 0.008 0.000 1.021 118 S CA 0.605 58.818 58.200 0.022 0.000 0.974 118 S CB -0.286 62.936 63.200 0.037 0.000 0.800 118 S HN 0.226 nan 8.310 nan 0.000 0.484 119 L N 2.737 123.936 121.223 -0.040 0.000 2.349 119 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 119 L C -0.434 176.351 176.870 -0.141 0.000 0.996 119 L CA -0.060 54.714 54.840 -0.111 0.000 0.825 119 L CB 1.735 43.717 42.059 -0.129 0.000 1.243 119 L HN 0.090 nan 8.230 nan 0.000 0.412 120 T N 0.406 114.852 114.554 -0.180 0.000 2.918 120 T HA 0.131 4.481 4.350 -0.000 0.000 0.302 120 T C 1.482 176.049 174.700 -0.221 0.000 1.045 120 T CA 0.171 62.165 62.100 -0.176 0.000 1.114 120 T CB 0.694 69.463 68.868 -0.164 0.000 0.965 120 T HN 0.789 nan 8.240 nan 0.000 0.540 121 T N -0.388 114.033 114.554 -0.222 0.000 2.915 121 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 121 T C 1.487 175.984 174.700 -0.337 0.000 1.071 121 T CA 0.581 62.510 62.100 -0.284 0.000 1.132 121 T CB -0.140 68.517 68.868 -0.351 0.000 0.878 121 T HN 0.600 nan 8.240 nan 0.000 0.479 122 E N 1.761 121.787 120.200 -0.289 0.000 2.152 122 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 122 E C 2.282 178.726 176.600 -0.261 0.000 0.983 122 E CA 0.994 57.241 56.400 -0.254 0.000 0.818 122 E CB -0.494 29.102 29.700 -0.173 0.000 0.758 122 E HN 0.789 nan 8.360 nan 0.000 0.467 123 I N -1.119 119.275 120.570 -0.294 0.000 2.716 123 I HA -0.074 4.096 4.170 -0.000 0.000 0.259 123 I C 2.139 178.032 176.117 -0.374 0.000 1.172 123 I CA 0.952 62.027 61.300 -0.374 0.000 1.478 123 I CB -0.126 37.519 38.000 -0.591 0.000 1.104 123 I HN -0.157 nan 8.210 nan 0.000 0.439 124 Q N 1.200 120.805 119.800 -0.324 0.000 2.079 124 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 124 Q C 2.384 178.235 176.000 -0.249 0.000 0.974 124 Q CA 2.286 57.941 55.803 -0.248 0.000 0.840 124 Q CB -0.379 28.250 28.738 -0.181 0.000 0.898 124 Q HN 0.836 nan 8.270 nan 0.000 0.430 125 I N -1.320 119.033 120.570 -0.360 0.000 2.394 125 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 125 I C 1.657 177.512 176.117 -0.437 0.000 1.136 125 I CA 1.337 62.271 61.300 -0.611 0.000 1.425 125 I CB -0.370 37.032 38.000 -0.996 0.000 1.079 125 I HN 0.006 nan 8.210 nan 0.000 0.425 126 N N 1.478 120.001 118.700 -0.296 0.000 2.309 126 N HA -0.045 4.695 4.740 -0.000 0.000 0.182 126 N C 1.941 177.375 175.510 -0.126 0.000 1.018 126 N CA 1.543 54.484 53.050 -0.182 0.000 0.876 126 N CB -0.158 38.240 38.487 -0.148 0.000 0.972 126 N HN 0.490 nan 8.380 nan 0.000 0.434 127 I N 1.038 121.522 120.570 -0.142 0.000 2.252 127 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 127 I C 2.439 178.511 176.117 -0.074 0.000 1.102 127 I CA 0.980 62.219 61.300 -0.101 0.000 1.385 127 I CB -0.123 37.811 38.000 -0.110 0.000 1.064 127 I HN 0.110 nan 8.210 nan 0.000 0.414 128 E N 1.435 121.595 120.200 -0.067 0.000 2.106 128 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 128 E C 2.261 178.893 176.600 0.053 0.000 0.984 128 E CA 1.101 57.502 56.400 0.002 0.000 0.806 128 E CB 0.010 29.788 29.700 0.130 0.000 0.750 128 E HN 0.400 nan 8.360 nan 0.000 0.458 129 I N 1.206 121.805 120.570 0.049 0.000 2.142 129 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 129 I C 2.251 178.390 176.117 0.036 0.000 1.078 129 I CA 1.193 62.538 61.300 0.075 0.000 1.343 129 I CB -0.143 37.876 38.000 0.033 0.000 1.046 129 I HN 0.119 nan 8.210 nan 0.000 0.405 130 E N 0.391 120.594 120.200 0.004 0.000 2.204 130 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 130 E C 2.327 178.937 176.600 0.017 0.000 0.989 130 E CA 1.474 57.878 56.400 0.006 0.000 0.824 130 E CB -0.290 29.403 29.700 -0.011 0.000 0.756 130 E HN 0.569 nan 8.360 nan 0.000 0.477 131 S N 0.756 116.458 115.700 0.003 0.000 2.371 131 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 131 S C 2.014 176.642 174.600 0.046 0.000 1.029 131 S CA 0.429 58.634 58.200 0.009 0.000 0.978 131 S CB -0.176 62.988 63.200 -0.060 0.000 0.833 131 S HN 0.119 nan 8.310 nan 0.000 0.466 132 R N 1.420 121.932 120.500 0.020 0.000 2.096 132 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 132 R C 2.514 178.881 176.300 0.112 0.000 1.127 132 R CA 1.529 57.657 56.100 0.048 0.000 0.968 132 R CB -0.232 30.079 30.300 0.018 0.000 0.861 132 R HN 0.493 nan 8.270 nan 0.000 0.440 133 K N -0.160 120.287 120.400 0.080 0.000 2.026 133 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 133 K C 2.154 178.803 176.600 0.081 0.000 1.048 133 K CA 1.598 57.927 56.287 0.071 0.000 0.929 133 K CB -0.044 32.485 32.500 0.048 0.000 0.713 133 K HN 0.007 nan 8.250 nan 0.000 0.439 134 S N 0.143 115.898 115.700 0.090 0.000 2.428 134 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 134 S C 1.629 176.301 174.600 0.121 0.000 1.014 134 S CA 0.757 59.011 58.200 0.091 0.000 0.957 134 S CB -0.221 63.034 63.200 0.092 0.000 0.784 134 S HN 0.328 nan 8.310 nan 0.000 0.499 135 Y N 3.021 123.342 120.300 0.035 0.000 2.243 135 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 135 Y C 2.168 178.087 175.900 0.032 0.000 1.124 135 Y CA 1.794 59.922 58.100 0.048 0.000 1.159 135 Y CB -0.165 38.328 38.460 0.055 0.000 1.008 135 Y HN 0.225 nan 8.280 nan 0.000 0.527 136 K N 0.408 120.915 120.400 0.179 0.000 2.148 136 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 136 K C 2.081 178.677 176.600 -0.006 0.000 1.050 136 K CA 1.730 58.067 56.287 0.084 0.000 0.942 136 K CB -0.272 32.294 32.500 0.110 0.000 0.724 136 K HN 0.178 nan 8.250 nan 0.000 0.446 137 K N 0.546 120.946 120.400 -0.001 0.000 2.103 137 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 137 K C 2.142 178.704 176.600 -0.064 0.000 1.052 137 K CA 1.281 57.556 56.287 -0.020 0.000 0.945 137 K CB -0.065 32.435 32.500 0.001 0.000 0.722 137 K HN 0.306 nan 8.250 nan 0.000 0.443 138 M N 0.554 120.094 119.600 -0.100 0.000 2.200 138 M HA -0.115 4.365 4.480 -0.000 0.000 0.265 138 M C 1.863 178.030 176.300 -0.223 0.000 1.066 138 M CA 1.035 56.237 55.300 -0.163 0.000 1.127 138 M CB 0.101 32.593 32.600 -0.180 0.000 1.379 138 M HN 0.181 nan 8.290 nan 0.000 0.420 139 L N 0.393 121.458 121.223 -0.264 0.000 2.156 139 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 139 L C 2.182 178.976 176.870 -0.127 0.000 1.095 139 L CA 1.695 56.394 54.840 -0.235 0.000 0.770 139 L CB -0.426 41.495 42.059 -0.232 0.000 0.914 139 L HN 0.221 nan 8.230 nan 0.000 0.439 140 K N -0.852 119.492 120.400 -0.094 0.000 2.167 140 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 140 K C 1.861 178.420 176.600 -0.067 0.000 1.052 140 K CA 1.159 57.409 56.287 -0.061 0.000 0.956 140 K CB 0.150 32.626 32.500 -0.040 0.000 0.735 140 K HN 0.396 nan 8.250 nan 0.000 0.451 141 E N -0.044 120.103 120.200 -0.087 0.000 2.086 141 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 141 E C 1.639 178.176 176.600 -0.105 0.000 0.975 141 E CA 1.223 57.570 56.400 -0.088 0.000 0.813 141 E CB 0.207 29.851 29.700 -0.094 0.000 0.768 141 E HN 0.379 nan 8.360 nan 0.000 0.457 142 M N -2.714 116.804 119.600 -0.136 0.000 2.313 142 M HA 0.423 4.903 4.480 -0.000 0.000 0.273 142 M C 1.285 177.516 176.300 -0.115 0.000 1.049 142 M CA 0.650 55.863 55.300 -0.145 0.000 1.004 142 M CB 1.228 33.695 32.600 -0.221 0.000 1.461 142 M HN 0.161 nan 8.290 nan 0.000 0.514 143 G N 2.039 110.780 108.800 -0.099 0.000 5.229 143 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.250 143 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.250 143 G C 0.000 174.855 174.900 -0.075 0.000 1.380 143 G CA 0.675 45.732 45.100 -0.072 0.000 0.933 143 G HN 0.668 nan 8.290 nan 0.000 0.731 144 E N 0.627 120.784 120.200 -0.073 0.000 2.187 144 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 144 E C 0.105 176.659 176.600 -0.077 0.000 0.896 144 E CA -0.454 55.913 56.400 -0.055 0.000 0.766 144 E CB 1.862 31.548 29.700 -0.023 0.000 1.142 144 E HN 0.892 nan 8.360 nan 0.000 0.408 145 V N 2.017 121.886 119.914 -0.075 0.000 2.385 145 V HA 0.667 4.787 4.120 -0.000 0.000 0.269 145 V C 0.434 176.559 176.094 0.052 0.000 1.043 145 V CA -0.705 61.557 62.300 -0.063 0.000 0.906 145 V CB 0.546 32.279 31.823 -0.149 0.000 0.995 145 V HN 0.732 nan 8.190 nan 0.000 0.467 146 A N 5.873 128.766 122.820 0.121 0.000 2.406 146 A HA 0.523 4.843 4.320 -0.000 0.000 0.243 146 A C -0.992 176.677 177.584 0.141 0.000 1.082 146 A CA -0.947 51.189 52.037 0.166 0.000 0.786 146 A CB -0.189 18.975 19.000 0.272 0.000 1.029 146 A HN 0.761 nan 8.150 nan 0.000 0.495 147 P HA -0.114 nan 4.420 nan 0.000 0.221 147 P C 0.637 177.942 177.300 0.010 0.000 1.145 147 P CA 1.470 64.595 63.100 0.042 0.000 0.795 147 P CB 0.167 31.881 31.700 0.023 0.000 0.775 148 E N -1.875 118.281 120.200 -0.074 0.000 2.152 148 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 148 E C 1.262 177.586 176.600 -0.460 0.000 0.983 148 E CA 1.092 57.334 56.400 -0.265 0.000 0.818 148 E CB -0.863 28.568 29.700 -0.449 0.000 0.758 148 E HN 0.432 nan 8.360 nan 0.000 0.467 149 Y N 0.938 121.126 120.300 -0.188 0.000 2.523 149 Y HA 0.112 4.662 4.550 -0.000 0.000 0.279 149 Y C 0.814 176.679 175.900 -0.057 0.000 1.139 149 Y CA -0.115 57.821 58.100 -0.274 0.000 1.296 149 Y CB -0.043 38.318 38.460 -0.165 0.000 1.045 149 Y HN -0.069 nan 8.280 nan 0.000 0.538 150 R N -0.133 120.495 120.500 0.214 0.000 2.549 150 R HA 0.210 4.550 4.340 -0.000 0.000 0.267 150 R C 0.675 177.188 176.300 0.354 0.000 1.045 150 R CA -0.144 56.142 56.100 0.310 0.000 1.115 150 R CB -0.041 30.375 30.300 0.193 0.000 1.121 150 R HN 0.348 nan 8.270 nan 0.000 0.543 151 H N -1.005 118.229 119.070 0.273 0.000 2.495 151 H HA 0.044 4.600 4.556 -0.000 0.000 0.287 151 H C 0.467 175.831 175.328 0.060 0.000 1.033 151 H CA 1.182 57.312 56.048 0.137 0.000 1.307 151 H CB -0.000 29.800 29.762 0.064 0.000 1.401 151 H HN 0.658 nan 8.280 nan 0.000 0.555 152 D N 0.959 121.126 120.400 -0.389 0.000 2.178 152 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 152 D C 0.786 177.048 176.300 -0.063 0.000 0.980 152 D CA 0.852 54.711 54.000 -0.235 0.000 0.842 152 D CB -0.232 40.418 40.800 -0.249 0.000 0.948 152 D HN 0.367 nan 8.370 nan 0.000 0.472 153 S N 1.597 117.297 115.700 0.000 0.000 2.642 153 S HA -0.053 4.417 4.470 -0.000 0.000 0.308 153 S C -1.343 173.267 174.600 0.016 0.000 1.255 153 S CA -1.069 57.156 58.200 0.042 0.000 1.057 153 S CB 1.139 64.421 63.200 0.135 0.000 0.785 153 S HN -0.004 nan 8.310 nan 0.000 0.500 154 P HA -0.066 nan 4.420 nan 0.000 0.225 154 P C 0.612 177.922 177.300 0.017 0.000 1.148 154 P CA 0.833 63.950 63.100 0.029 0.000 0.779 154 P CB 0.061 31.788 31.700 0.045 0.000 0.780 155 D N -0.341 120.070 120.400 0.018 0.000 2.178 155 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 155 D C 2.007 178.266 176.300 -0.069 0.000 0.974 155 D CA 0.691 54.699 54.000 0.013 0.000 0.841 155 D CB -0.641 40.197 40.800 0.062 0.000 0.953 155 D HN 0.152 nan 8.370 nan 0.000 0.478 156 C N 1.381 120.596 119.300 -0.141 0.000 2.336 156 C HA -0.213 4.246 4.460 -0.000 0.000 0.272 156 C C 2.899 177.693 174.990 -0.328 0.000 1.160 156 C CA 1.438 60.286 59.018 -0.284 0.000 1.783 156 C CB -1.409 26.165 27.740 -0.278 0.000 2.050 156 C HN 0.483 nan 8.230 nan 0.000 0.443 157 G N -0.419 108.068 108.800 -0.521 0.000 2.446 157 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G C 1.471 176.129 174.900 -0.403 0.000 1.168 157 G CA 1.075 45.608 45.100 -0.946 0.000 0.771 157 G HN 0.409 nan 8.290 nan 0.000 0.551 158 M N 0.200 119.706 119.600 -0.157 0.000 2.296 158 M HA 0.158 4.638 4.480 -0.000 0.000 0.265 158 M C 2.563 178.893 176.300 0.051 0.000 1.064 158 M CA 0.593 55.904 55.300 0.018 0.000 1.109 158 M CB -0.791 31.843 32.600 0.055 0.000 1.396 158 M HN 0.244 nan 8.290 nan 0.000 0.430 159 I N -0.059 120.510 120.570 -0.001 0.000 2.179 159 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 159 I C 2.303 178.449 176.117 0.048 0.000 1.088 159 I CA 1.199 62.517 61.300 0.029 0.000 1.357 159 I CB -0.255 37.727 38.000 -0.031 0.000 1.051 159 I HN 0.154 nan 8.210 nan 0.000 0.409 160 I N 0.339 120.917 120.570 0.014 0.000 2.226 160 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 160 I C 2.246 178.448 176.117 0.141 0.000 1.100 160 I CA 1.437 62.794 61.300 0.094 0.000 1.374 160 I CB -0.125 37.925 38.000 0.082 0.000 1.057 160 I HN 0.182 nan 8.210 nan 0.000 0.413 161 L N -0.700 120.607 121.223 0.139 0.000 2.465 161 L HA -0.197 4.143 4.340 -0.000 0.000 0.224 161 L C 2.443 179.568 176.870 0.425 0.000 1.145 161 L CA 0.355 55.323 54.840 0.213 0.000 0.834 161 L CB -0.484 41.727 42.059 0.254 0.000 0.944 161 L HN 0.412 nan 8.230 nan 0.000 0.451 162 C N 0.314 119.817 119.300 0.339 0.000 2.446 162 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 162 C C 2.630 177.714 174.990 0.156 0.000 1.275 162 C CA 0.503 59.726 59.018 0.342 0.000 1.727 162 C CB -0.452 27.432 27.740 0.239 0.000 2.010 162 C HN 0.568 nan 8.230 nan 0.000 0.486 163 I N 0.479 121.085 120.570 0.059 0.000 2.761 163 I HA 0.039 4.209 4.170 -0.000 0.000 0.261 163 I C 2.317 178.327 176.117 -0.177 0.000 1.198 163 I CA 1.790 63.081 61.300 -0.014 0.000 1.482 163 I CB -1.471 36.545 38.000 0.027 0.000 1.100 163 I HN 0.167 nan 8.210 nan 0.000 0.445 164 A N 1.789 124.339 122.820 -0.450 0.000 1.969 164 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 164 A C 2.549 179.903 177.584 -0.384 0.000 1.169 164 A CA 1.622 53.085 52.037 -0.956 0.000 0.635 164 A CB -0.663 17.305 19.000 -1.720 0.000 0.810 164 A HN 0.543 nan 8.150 nan 0.000 0.445 165 A N -0.480 122.400 122.820 0.101 0.000 1.968 165 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 165 A C 2.078 179.703 177.584 0.068 0.000 1.169 165 A CA 1.198 53.400 52.037 0.275 0.000 0.638 165 A CB -0.434 18.627 19.000 0.101 0.000 0.812 165 A HN 0.452 nan 8.150 nan 0.000 0.446 166 L N -0.827 120.395 121.223 -0.001 0.000 2.109 166 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 166 L C 2.442 179.273 176.870 -0.065 0.000 1.086 166 L CA 0.595 55.423 54.840 -0.020 0.000 0.760 166 L CB -0.320 41.737 42.059 -0.003 0.000 0.910 166 L HN 0.223 nan 8.230 nan 0.000 0.437 167 V N -0.200 119.626 119.914 -0.147 0.000 2.307 167 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 167 V C 2.308 178.289 176.094 -0.188 0.000 1.045 167 V CA 1.642 63.760 62.300 -0.305 0.000 1.024 167 V CB -0.232 31.359 31.823 -0.388 0.000 0.651 167 V HN 0.248 nan 8.190 nan 0.000 0.449 168 I N -0.108 120.396 120.570 -0.110 0.000 2.361 168 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 168 I C 2.479 178.586 176.117 -0.018 0.000 1.133 168 I CA 1.739 63.006 61.300 -0.055 0.000 1.413 168 I CB -0.365 37.703 38.000 0.114 0.000 1.073 168 I HN 0.250 nan 8.210 nan 0.000 0.424 169 T N 0.015 114.554 114.554 -0.025 0.000 2.788 169 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 169 T C 1.543 176.230 174.700 -0.022 0.000 1.044 169 T CA 1.152 63.227 62.100 -0.041 0.000 1.139 169 T CB 0.024 68.870 68.868 -0.036 0.000 0.867 169 T HN 0.151 nan 8.240 nan 0.000 0.454 170 K N 0.921 121.330 120.400 0.015 0.000 2.440 170 K HA 0.328 4.648 4.320 -0.000 0.000 0.206 170 K C 1.392 178.075 176.600 0.138 0.000 1.025 170 K CA -0.101 56.233 56.287 0.078 0.000 1.135 170 K CB 0.274 32.854 32.500 0.133 0.000 0.856 170 K HN 0.347 nan 8.250 nan 0.000 0.502 171 L N 0.464 121.746 121.223 0.097 0.000 2.376 171 L HA -0.051 4.289 4.340 -0.000 0.000 0.219 171 L C 2.162 179.100 176.870 0.112 0.000 1.133 171 L CA 0.554 55.479 54.840 0.141 0.000 0.816 171 L CB -0.342 41.760 42.059 0.071 0.000 0.933 171 L HN 0.115 nan 8.230 nan 0.000 0.449 172 A N 0.194 123.055 122.820 0.068 0.000 1.978 172 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 172 A C 2.486 180.103 177.584 0.056 0.000 1.170 172 A CA 1.646 53.714 52.037 0.052 0.000 0.636 172 A CB -0.405 18.583 19.000 -0.020 0.000 0.810 172 A HN 0.418 nan 8.150 nan 0.000 0.448 173 A N -1.334 121.523 122.820 0.063 0.000 1.969 173 A HA 0.331 4.651 4.320 -0.000 0.000 0.218 173 A C 2.046 179.661 177.584 0.051 0.000 1.169 173 A CA 1.454 53.520 52.037 0.049 0.000 0.635 173 A CB -1.180 17.852 19.000 0.053 0.000 0.810 173 A HN 1.943 nan 8.150 nan 0.000 0.445 174 G N 0.220 109.070 108.800 0.084 0.000 2.305 174 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.287 174 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.287 174 G C 0.022 174.946 174.900 0.040 0.000 1.036 174 G CA 0.964 46.114 45.100 0.082 0.000 0.887 174 G HN 1.074 nan 8.290 nan 0.000 0.505 175 D N -1.874 118.530 120.400 0.006 0.000 2.640 175 D HA 0.071 4.711 4.640 -0.000 0.000 0.282 175 D C 1.006 177.210 176.300 -0.161 0.000 1.558 175 D CA -0.058 53.908 54.000 -0.057 0.000 0.820 175 D CB -0.366 40.411 40.800 -0.038 0.000 1.243 175 D HN 0.422 nan 8.370 nan 0.000 0.456 176 R N 0.305 120.622 120.500 -0.304 0.000 3.989 176 R HA -0.212 4.128 4.340 -0.000 0.000 0.377 176 R C 1.419 177.541 176.300 -0.296 0.000 1.158 176 R CA 1.150 56.830 56.100 -0.701 0.000 1.035 176 R CB -2.573 27.274 30.300 -0.755 0.000 1.557 176 R HN 0.428 nan 8.270 nan 0.000 0.551 177 S N -0.966 114.669 115.700 -0.108 0.000 2.402 177 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 177 S C 1.948 176.569 174.600 0.035 0.000 1.021 177 S CA 1.049 59.232 58.200 -0.028 0.000 0.974 177 S CB -0.142 63.053 63.200 -0.009 0.000 0.800 177 S HN 0.553 nan 8.310 nan 0.000 0.484 178 G N 1.570 110.432 108.800 0.103 0.000 2.509 178 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.218 178 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.218 178 G C 1.210 176.228 174.900 0.196 0.000 1.124 178 G CA 0.660 45.858 45.100 0.163 0.000 0.776 178 G HN 0.465 nan 8.290 nan 0.000 0.547 179 L N 2.135 123.494 121.223 0.227 0.000 2.064 179 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 179 L C 3.131 180.085 176.870 0.141 0.000 1.077 179 L CA 2.986 57.972 54.840 0.244 0.000 0.766 179 L CB -1.101 41.055 42.059 0.162 0.000 0.890 179 L HN 0.387 nan 8.230 nan 0.000 0.435 180 T N -3.096 111.514 114.554 0.094 0.000 2.708 180 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 180 T C 1.883 176.626 174.700 0.072 0.000 1.037 180 T CA 1.322 63.464 62.100 0.070 0.000 1.146 180 T CB -1.056 67.843 68.868 0.053 0.000 0.865 180 T HN 0.419 nan 8.240 nan 0.000 0.435 181 A N 0.945 123.812 122.820 0.078 0.000 1.969 181 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 181 A C 2.639 180.264 177.584 0.069 0.000 1.169 181 A CA 1.296 53.374 52.037 0.069 0.000 0.635 181 A CB -0.977 18.065 19.000 0.070 0.000 0.810 181 A HN 0.418 nan 8.150 nan 0.000 0.445 182 V N 0.248 120.214 119.914 0.088 0.000 2.295 182 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 182 V C 2.412 178.546 176.094 0.066 0.000 1.049 182 V CA 2.198 64.544 62.300 0.076 0.000 1.024 182 V CB -0.711 31.171 31.823 0.099 0.000 0.648 182 V HN 0.582 nan 8.190 nan 0.000 0.447 183 I N -0.498 120.117 120.570 0.075 0.000 2.202 183 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 183 I C 2.728 178.878 176.117 0.054 0.000 1.091 183 I CA 1.702 63.040 61.300 0.063 0.000 1.368 183 I CB -0.553 37.486 38.000 0.064 0.000 1.058 183 I HN 0.185 nan 8.210 nan 0.000 0.410 184 R N 1.329 121.861 120.500 0.052 0.000 2.112 184 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 184 R C 2.484 178.810 176.300 0.043 0.000 1.137 184 R CA 1.908 58.036 56.100 0.046 0.000 0.944 184 R CB -0.235 30.093 30.300 0.045 0.000 0.857 184 R HN 0.300 nan 8.270 nan 0.000 0.435 185 R N -0.408 120.118 120.500 0.043 0.000 2.092 185 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 185 R C 2.213 178.538 176.300 0.042 0.000 1.119 185 R CA 1.116 57.240 56.100 0.039 0.000 0.970 185 R CB -0.253 30.069 30.300 0.036 0.000 0.864 185 R HN 0.298 nan 8.270 nan 0.000 0.440 186 A N 0.809 123.657 122.820 0.046 0.000 2.172 186 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 186 A C 1.407 179.022 177.584 0.051 0.000 1.154 186 A CA 1.343 53.410 52.037 0.049 0.000 0.701 186 A CB -0.371 18.659 19.000 0.049 0.000 0.789 186 A HN 0.369 nan 8.150 nan 0.000 0.465 187 N N -0.552 118.176 118.700 0.047 0.000 2.439 187 N HA -0.045 4.695 4.740 -0.000 0.000 0.176 187 N C 1.428 176.962 175.510 0.041 0.000 1.029 187 N CA 0.698 53.775 53.050 0.045 0.000 0.886 187 N CB -0.016 38.496 38.487 0.043 0.000 1.057 187 N HN 0.375 nan 8.380 nan 0.000 0.437 188 N N 0.689 119.412 118.700 0.038 0.000 2.062 188 N HA -0.041 4.699 4.740 -0.000 0.000 0.191 188 N C 0.451 175.982 175.510 0.035 0.000 1.042 188 N CA 0.717 53.787 53.050 0.034 0.000 0.845 188 N CB -0.453 38.053 38.487 0.031 0.000 1.024 188 N HN -0.024 nan 8.380 nan 0.000 0.424 189 V N 1.231 121.168 119.914 0.038 0.000 3.036 189 V HA 0.124 4.244 4.120 -0.000 0.000 0.308 189 V C 1.209 177.333 176.094 0.050 0.000 1.070 189 V CA -0.552 61.774 62.300 0.042 0.000 1.056 189 V CB 1.150 32.999 31.823 0.043 0.000 1.084 189 V HN 0.208 nan 8.190 nan 0.000 0.471 190 L N 0.702 121.959 121.223 0.057 0.000 4.232 190 L HA -0.251 4.089 4.340 -0.000 0.000 0.415 190 L C 1.912 178.819 176.870 0.062 0.000 1.168 190 L CA 1.829 56.709 54.840 0.066 0.000 0.966 190 L CB -1.082 41.021 42.059 0.074 0.000 2.052 190 L HN 0.987 nan 8.230 nan 0.000 0.887 191 K N -1.563 118.867 120.400 0.050 0.000 2.057 191 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 191 K C 1.577 178.202 176.600 0.042 0.000 1.050 191 K CA 1.718 58.032 56.287 0.045 0.000 0.935 191 K CB -0.299 32.223 32.500 0.037 0.000 0.715 191 K HN 0.475 nan 8.250 nan 0.000 0.439 192 N N 1.115 119.835 118.700 0.033 0.000 2.244 192 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 192 N C 1.445 176.962 175.510 0.012 0.000 1.016 192 N CA 1.203 54.261 53.050 0.014 0.000 0.866 192 N CB 0.098 38.588 38.487 0.005 0.000 0.980 192 N HN 0.208 nan 8.380 nan 0.000 0.430 193 E N -0.204 120.030 120.200 0.056 0.000 2.106 193 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 193 E C 1.823 178.515 176.600 0.153 0.000 0.984 193 E CA 0.978 57.449 56.400 0.120 0.000 0.806 193 E CB -0.133 29.650 29.700 0.139 0.000 0.750 193 E HN 0.493 nan 8.360 nan 0.000 0.458 194 M N -0.042 119.624 119.600 0.110 0.000 2.319 194 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 194 M C 1.761 178.117 176.300 0.093 0.000 1.068 194 M CA 1.129 56.498 55.300 0.114 0.000 1.118 194 M CB -0.062 32.590 32.600 0.088 0.000 1.395 194 M HN -0.016 nan 8.290 nan 0.000 0.435 195 K N 0.512 120.944 120.400 0.053 0.000 2.057 195 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 195 K C 1.975 178.596 176.600 0.035 0.000 1.050 195 K CA 1.255 57.571 56.287 0.048 0.000 0.935 195 K CB -0.143 32.373 32.500 0.027 0.000 0.715 195 K HN 0.437 nan 8.250 nan 0.000 0.439 196 R N -0.189 120.228 120.500 -0.137 0.000 2.193 196 R HA -0.033 4.306 4.340 -0.000 0.000 0.213 196 R C -0.043 175.963 176.300 -0.490 0.000 1.055 196 R CA 0.841 56.666 56.100 -0.459 0.000 0.995 196 R CB -0.113 29.663 30.300 -0.873 0.000 0.893 196 R HN 0.089 nan 8.270 nan 0.000 0.459 197 Y N 1.243 121.598 120.300 0.092 0.000 2.338 197 Y HA 0.363 4.913 4.550 -0.000 0.000 0.328 197 Y C 0.609 176.576 175.900 0.112 0.000 0.965 197 Y CA -1.214 56.952 58.100 0.111 0.000 1.208 197 Y CB 2.070 40.583 38.460 0.087 0.000 1.132 197 Y HN -0.219 nan 8.280 nan 0.000 0.469 198 K N 1.870 122.419 120.400 0.248 0.000 2.147 198 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 198 K C 1.799 178.510 176.600 0.185 0.000 1.049 198 K CA 1.287 57.679 56.287 0.176 0.000 0.936 198 K CB 0.003 32.585 32.500 0.137 0.000 0.722 198 K HN 0.908 nan 8.250 nan 0.000 0.446 199 G N 0.702 109.640 108.800 0.229 0.000 2.985 199 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.209 199 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.209 199 G C 0.331 175.404 174.900 0.288 0.000 1.165 199 G CA -0.334 44.919 45.100 0.255 0.000 0.776 199 G HN 0.139 nan 8.290 nan 0.000 0.541 200 L N 1.791 123.135 121.223 0.203 0.000 2.395 200 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 200 L C -0.772 176.146 176.870 0.079 0.000 1.223 200 L CA -0.617 54.292 54.840 0.116 0.000 1.093 200 L CB 0.223 42.367 42.059 0.141 0.000 1.349 200 L HN -0.106 nan 8.230 nan 0.000 0.427 201 L N 7.135 128.372 121.223 0.024 0.000 2.321 201 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 201 L C -1.508 175.341 176.870 -0.035 0.000 1.050 201 L CA -1.805 53.052 54.840 0.028 0.000 0.893 201 L CB 0.735 42.856 42.059 0.105 0.000 1.272 201 L HN 0.231 nan 8.230 nan 0.000 0.435 202 P HA -0.253 nan 4.420 nan 0.000 0.215 202 P C 1.656 178.974 177.300 0.029 0.000 1.163 202 P CA 1.355 64.466 63.100 0.018 0.000 0.894 202 P CB 0.363 32.087 31.700 0.041 0.000 0.791 203 K N -0.387 120.039 120.400 0.043 0.000 2.032 203 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 203 K C 1.596 178.228 176.600 0.053 0.000 1.048 203 K CA 2.224 58.547 56.287 0.061 0.000 0.927 203 K CB -0.607 31.927 32.500 0.057 0.000 0.712 203 K HN 0.006 nan 8.250 nan 0.000 0.441 204 D N 0.423 120.842 120.400 0.031 0.000 2.097 204 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 204 D C 1.883 178.165 176.300 -0.031 0.000 0.989 204 D CA 1.314 55.336 54.000 0.037 0.000 0.827 204 D CB -0.074 40.811 40.800 0.142 0.000 0.966 204 D HN 0.287 nan 8.370 nan 0.000 0.456 205 I N 0.664 121.135 120.570 -0.165 0.000 2.286 205 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 205 I C 2.395 178.551 176.117 0.064 0.000 1.104 205 I CA 0.897 62.104 61.300 -0.154 0.000 1.397 205 I CB -0.299 37.571 38.000 -0.216 0.000 1.072 205 I HN -0.072 nan 8.210 nan 0.000 0.417 206 A N 1.073 123.950 122.820 0.095 0.000 1.933 206 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 206 A C 2.133 179.850 177.584 0.221 0.000 1.175 206 A CA 1.826 53.950 52.037 0.144 0.000 0.628 206 A CB -0.661 18.417 19.000 0.130 0.000 0.814 206 A HN 0.412 nan 8.150 nan 0.000 0.444 207 N N -0.277 118.543 118.700 0.200 0.000 2.188 207 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 207 N C 2.029 177.599 175.510 0.100 0.000 1.018 207 N CA 1.378 54.552 53.050 0.206 0.000 0.858 207 N CB -0.289 38.257 38.487 0.098 0.000 0.989 207 N HN 0.456 nan 8.380 nan 0.000 0.426 208 S N -0.088 115.598 115.700 -0.023 0.000 2.368 208 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 208 S C 1.742 176.164 174.600 -0.296 0.000 1.030 208 S CA 0.864 58.952 58.200 -0.188 0.000 0.999 208 S CB -0.204 62.820 63.200 -0.294 0.000 0.844 208 S HN 0.193 nan 8.310 nan 0.000 0.459 209 F N 0.212 120.037 119.950 -0.207 0.000 2.206 209 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 209 F C 2.036 177.596 175.800 -0.400 0.000 1.090 209 F CA 0.837 58.553 58.000 -0.474 0.000 1.323 209 F CB -0.808 37.930 39.000 -0.437 0.000 1.028 209 F HN 0.231 nan 8.300 nan 0.000 0.492 210 Y N 0.358 120.703 120.300 0.076 0.000 2.165 210 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 210 Y C 2.517 178.456 175.900 0.065 0.000 1.155 210 Y CA 1.846 60.028 58.100 0.137 0.000 1.164 210 Y CB -0.790 37.732 38.460 0.104 0.000 0.978 210 Y HN 0.046 nan 8.280 nan 0.000 0.513 211 E N -0.341 119.948 120.200 0.148 0.000 2.051 211 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 211 E C 2.397 179.019 176.600 0.036 0.000 0.991 211 E CA 1.251 57.684 56.400 0.054 0.000 0.799 211 E CB -0.630 29.062 29.700 -0.012 0.000 0.748 211 E HN 0.205 nan 8.360 nan 0.000 0.449 212 V N -0.223 119.657 119.914 -0.056 0.000 2.407 212 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 212 V C 1.625 177.799 176.094 0.134 0.000 1.055 212 V CA 1.667 63.974 62.300 0.012 0.000 1.049 212 V CB -0.447 31.285 31.823 -0.151 0.000 0.662 212 V HN 0.296 nan 8.190 nan 0.000 0.455 213 F N 0.499 120.567 119.950 0.198 0.000 2.367 213 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 213 F C 2.361 178.228 175.800 0.112 0.000 1.094 213 F CA 1.150 59.250 58.000 0.167 0.000 1.409 213 F CB -0.638 38.456 39.000 0.156 0.000 1.064 213 F HN 0.265 nan 8.300 nan 0.000 0.528 214 E N 0.079 120.434 120.200 0.259 0.000 2.051 214 E HA -0.154 4.196 4.350 -0.000 0.000 0.189 214 E C 2.144 178.759 176.600 0.026 0.000 0.979 214 E CA 0.790 57.274 56.400 0.139 0.000 0.803 214 E CB -0.067 29.700 29.700 0.112 0.000 0.761 214 E HN 0.232 nan 8.360 nan 0.000 0.451 215 K N 0.131 120.504 120.400 -0.046 0.000 2.103 215 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 215 K C -0.076 176.189 176.600 -0.559 0.000 1.052 215 K CA 0.932 57.045 56.287 -0.290 0.000 0.945 215 K CB 0.174 32.473 32.500 -0.335 0.000 0.722 215 K HN 0.140 nan 8.250 nan 0.000 0.443 216 H N -0.562 118.451 119.070 -0.096 0.000 2.675 216 H HA 0.196 4.752 4.556 -0.000 0.000 0.258 216 H C -2.247 172.862 175.328 -0.365 0.000 1.271 216 H CA -1.990 53.807 56.048 -0.417 0.000 1.462 216 H CB 1.590 30.870 29.762 -0.804 0.000 1.467 216 H HN 0.091 nan 8.280 nan 0.000 0.501 217 P HA -0.194 nan 4.420 nan 0.000 0.222 217 P C 1.369 178.706 177.300 0.061 0.000 1.147 217 P CA 1.139 64.278 63.100 0.065 0.000 0.790 217 P CB 0.148 31.928 31.700 0.134 0.000 0.780 218 H N -2.759 116.277 119.070 -0.056 0.000 2.462 218 H HA 0.031 4.587 4.556 -0.000 0.000 0.292 218 H C 1.364 176.767 175.328 0.125 0.000 1.049 218 H CA 0.682 56.585 56.048 -0.241 0.000 1.334 218 H CB -1.059 28.124 29.762 -0.965 0.000 1.404 218 H HN 0.082 nan 8.280 nan 0.000 0.544 219 F N 1.783 121.650 119.950 -0.138 0.000 2.325 219 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 219 F C 2.476 178.501 175.800 0.374 0.000 1.090 219 F CA 0.268 58.359 58.000 0.152 0.000 1.392 219 F CB -0.585 38.486 39.000 0.117 0.000 1.053 219 F HN 0.254 nan 8.300 nan 0.000 0.521 220 I N -0.691 120.163 120.570 0.473 0.000 2.315 220 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 220 I C 2.140 178.407 176.117 0.250 0.000 1.117 220 I CA 1.820 63.214 61.300 0.158 0.000 1.404 220 I CB -0.649 37.285 38.000 -0.110 0.000 1.071 220 I HN 0.002 nan 8.210 nan 0.000 0.419 221 D N 0.456 121.043 120.400 0.311 0.000 2.117 221 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 221 D C 2.155 178.722 176.300 0.445 0.000 0.982 221 D CA 1.595 55.821 54.000 0.377 0.000 0.828 221 D CB 0.191 41.218 40.800 0.379 0.000 0.967 221 D HN 0.351 nan 8.370 nan 0.000 0.464 222 V N 0.828 120.989 119.914 0.411 0.000 2.295 222 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 222 V C 2.346 178.668 176.094 0.381 0.000 1.049 222 V CA 1.541 64.066 62.300 0.375 0.000 1.024 222 V CB -0.765 31.288 31.823 0.384 0.000 0.648 222 V HN 0.177 nan 8.190 nan 0.000 0.447 223 F N 0.558 120.684 119.950 0.293 0.000 2.102 223 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 223 F C 2.252 178.217 175.800 0.274 0.000 1.105 223 F CA 1.759 59.949 58.000 0.317 0.000 1.239 223 F CB -0.376 38.834 39.000 0.350 0.000 0.991 223 F HN -0.064 nan 8.300 nan 0.000 0.474 224 V N 0.071 120.084 119.914 0.165 0.000 2.287 224 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 224 V C 2.240 178.163 176.094 -0.286 0.000 1.053 224 V CA 2.584 64.840 62.300 -0.075 0.000 1.027 224 V CB -0.983 30.733 31.823 -0.178 0.000 0.646 224 V HN 0.400 nan 8.190 nan 0.000 0.447 225 H N -1.465 117.579 119.070 -0.044 0.000 2.457 225 H HA -0.107 4.449 4.556 -0.000 0.000 0.294 225 H C 1.843 177.104 175.328 -0.113 0.000 1.064 225 H CA 1.827 57.842 56.048 -0.055 0.000 1.330 225 H CB -0.222 29.558 29.762 0.030 0.000 1.395 225 H HN 0.524 nan 8.280 nan 0.000 0.541 226 F N 0.736 120.592 119.950 -0.157 0.000 2.128 226 F HA -0.008 4.519 4.527 -0.000 0.000 0.295 226 F C 2.441 177.969 175.800 -0.453 0.000 1.100 226 F CA 1.434 59.283 58.000 -0.251 0.000 1.260 226 F CB -0.777 38.083 39.000 -0.233 0.000 1.009 226 F HN 0.071 nan 8.300 nan 0.000 0.476 227 G N 1.181 109.283 108.800 -1.162 0.000 2.440 227 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 227 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 227 G C 1.799 175.882 174.900 -1.360 0.000 1.154 227 G CA 1.454 45.444 45.100 -1.851 0.000 0.767 227 G HN 0.503 nan 8.290 nan 0.000 0.552 228 I N 1.263 121.365 120.570 -0.780 0.000 2.252 228 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 228 I C 3.265 179.221 176.117 -0.269 0.000 1.102 228 I CA 0.966 62.086 61.300 -0.299 0.000 1.385 228 I CB -0.191 37.715 38.000 -0.157 0.000 1.064 228 I HN 0.230 nan 8.210 nan 0.000 0.414 229 A N 0.173 122.811 122.820 -0.303 0.000 1.933 229 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 229 A C 2.243 179.652 177.584 -0.292 0.000 1.175 229 A CA 2.022 53.927 52.037 -0.221 0.000 0.628 229 A CB -0.599 18.316 19.000 -0.142 0.000 0.814 229 A HN 0.451 nan 8.150 nan 0.000 0.444 230 Q N 0.267 119.743 119.800 -0.540 0.000 2.079 230 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 230 Q C 1.876 177.716 176.000 -0.267 0.000 0.974 230 Q CA 2.181 57.677 55.803 -0.511 0.000 0.840 230 Q CB -0.467 27.701 28.738 -0.949 0.000 0.898 230 Q HN 0.479 nan 8.270 nan 0.000 0.430 231 S N -0.227 115.322 115.700 -0.252 0.000 2.603 231 S HA 0.030 4.500 4.470 -0.000 0.000 0.229 231 S C 1.462 176.020 174.600 -0.070 0.000 0.972 231 S CA 0.663 58.800 58.200 -0.105 0.000 0.935 231 S CB -0.004 63.170 63.200 -0.043 0.000 0.769 231 S HN 0.318 nan 8.310 nan 0.000 0.536 232 S N 0.779 116.423 115.700 -0.094 0.000 2.558 232 S HA 0.078 4.548 4.470 -0.000 0.000 0.217 232 S C 1.008 175.579 174.600 -0.050 0.000 0.975 232 S CA 0.027 58.192 58.200 -0.058 0.000 0.912 232 S CB 0.047 63.212 63.200 -0.057 0.000 0.776 232 S HN 0.488 nan 8.310 nan 0.000 0.526 233 T N 1.435 115.953 114.554 -0.061 0.000 2.855 233 T HA 0.088 4.438 4.350 -0.000 0.000 0.322 233 T C 1.298 175.981 174.700 -0.029 0.000 1.088 233 T CA 0.077 62.149 62.100 -0.046 0.000 1.104 233 T CB 0.529 69.366 68.868 -0.052 0.000 0.996 233 T HN 0.251 nan 8.240 nan 0.000 0.549 234 R N 0.966 121.452 120.500 -0.023 0.000 2.119 234 R HA 0.228 4.568 4.340 -0.000 0.000 0.222 234 R C 0.943 177.237 176.300 -0.010 0.000 1.088 234 R CA 1.056 57.146 56.100 -0.016 0.000 0.984 234 R CB -0.065 30.226 30.300 -0.015 0.000 0.884 234 R HN 0.784 nan 8.270 nan 0.000 0.447 235 G N -2.494 106.300 108.800 -0.009 0.000 2.488 235 G HA2 0.489 4.449 3.960 -0.000 0.000 0.301 235 G HA3 0.489 4.449 3.960 -0.000 0.000 0.301 235 G C -1.088 173.813 174.900 0.001 0.000 1.339 235 G CA -0.426 44.673 45.100 -0.002 0.000 0.803 235 G HN 0.399 nan 8.290 nan 0.000 0.482 236 G N -1.189 107.617 108.800 0.010 0.000 2.335 236 G HA2 0.647 4.607 3.960 -0.000 0.000 0.291 236 G HA3 0.647 4.607 3.960 -0.000 0.000 0.291 236 G C 0.041 174.955 174.900 0.024 0.000 1.261 236 G CA 0.926 46.035 45.100 0.016 0.000 0.871 236 G HN 1.978 nan 8.290 nan 0.000 0.491 237 S N -0.767 114.953 115.700 0.033 0.000 2.634 237 S HA 0.343 4.813 4.470 -0.000 0.000 0.261 237 S C 1.701 176.329 174.600 0.046 0.000 1.271 237 S CA 0.620 58.843 58.200 0.038 0.000 0.985 237 S CB 1.294 64.520 63.200 0.044 0.000 0.968 237 S HN 1.211 nan 8.310 nan 0.000 0.568 238 R N -0.029 120.498 120.500 0.045 0.000 2.115 238 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 238 R C 1.603 177.945 176.300 0.070 0.000 1.111 238 R CA 1.249 57.379 56.100 0.050 0.000 0.976 238 R CB -1.171 29.152 30.300 0.039 0.000 0.870 238 R HN 0.436 nan 8.270 nan 0.000 0.445 239 V N 1.875 121.835 119.914 0.077 0.000 2.427 239 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 239 V C 2.122 178.301 176.094 0.141 0.000 1.051 239 V CA 1.989 64.350 62.300 0.103 0.000 1.048 239 V CB -0.441 31.436 31.823 0.090 0.000 0.666 239 V HN 0.405 nan 8.190 nan 0.000 0.456 240 E N 0.179 120.447 120.200 0.115 0.000 2.204 240 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 240 E C 2.285 178.983 176.600 0.163 0.000 0.989 240 E CA 1.047 57.524 56.400 0.128 0.000 0.824 240 E CB -0.314 29.427 29.700 0.067 0.000 0.756 240 E HN 0.661 nan 8.360 nan 0.000 0.477 241 G N 1.077 109.947 108.800 0.116 0.000 2.403 241 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 241 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 241 G C 1.575 176.540 174.900 0.108 0.000 1.154 241 G CA 0.216 45.373 45.100 0.095 0.000 0.784 241 G HN 0.084 nan 8.290 nan 0.000 0.538 242 I N -0.177 120.467 120.570 0.123 0.000 2.179 242 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 242 I C 2.385 178.590 176.117 0.147 0.000 1.088 242 I CA 1.044 62.415 61.300 0.117 0.000 1.357 242 I CB -0.274 37.795 38.000 0.116 0.000 1.051 242 I HN 0.197 nan 8.210 nan 0.000 0.409 243 F N 1.803 121.801 119.950 0.079 0.000 2.065 243 F HA -0.321 4.206 4.527 -0.000 0.000 0.298 243 F C 2.481 178.350 175.800 0.115 0.000 1.112 243 F CA 1.729 59.793 58.000 0.106 0.000 1.212 243 F CB -0.452 38.605 39.000 0.096 0.000 0.975 243 F HN 0.026 nan 8.300 nan 0.000 0.476 244 A N 0.312 123.222 122.820 0.150 0.000 1.940 244 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 244 A C 2.464 180.059 177.584 0.020 0.000 1.176 244 A CA 1.852 53.925 52.037 0.060 0.000 0.631 244 A CB -1.848 17.215 19.000 0.106 0.000 0.814 244 A HN 0.568 nan 8.150 nan 0.000 0.446 245 G N -0.357 108.455 108.800 0.021 0.000 2.404 245 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 245 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 245 G C 1.547 176.439 174.900 -0.015 0.000 1.174 245 G CA 0.933 46.038 45.100 0.009 0.000 0.780 245 G HN 0.427 nan 8.290 nan 0.000 0.537 246 L N -0.742 120.461 121.223 -0.033 0.000 2.093 246 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 246 L C 2.553 179.380 176.870 -0.071 0.000 1.085 246 L CA 0.806 55.619 54.840 -0.045 0.000 0.755 246 L CB -0.377 41.666 42.059 -0.026 0.000 0.904 246 L HN 0.241 nan 8.230 nan 0.000 0.435 247 F N -0.085 119.667 119.950 -0.331 0.000 2.186 247 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 247 F C 2.426 178.213 175.800 -0.022 0.000 1.090 247 F CA 1.266 59.091 58.000 -0.292 0.000 1.307 247 F CB -0.009 38.590 39.000 -0.668 0.000 1.019 247 F HN -0.023 nan 8.300 nan 0.000 0.489 248 M N 0.334 119.928 119.600 -0.011 0.000 2.557 248 M HA -0.110 4.370 4.480 -0.000 0.000 0.259 248 M C 1.456 177.704 176.300 -0.086 0.000 1.086 248 M CA 1.048 56.331 55.300 -0.029 0.000 1.096 248 M CB -1.623 30.985 32.600 0.012 0.000 1.424 248 M HN 0.297 nan 8.290 nan 0.000 0.488 249 N N 0.025 118.669 118.700 -0.093 0.000 2.396 249 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 249 N C 1.616 177.041 175.510 -0.142 0.000 1.028 249 N CA 0.880 53.876 53.050 -0.090 0.000 0.893 249 N CB 0.051 38.502 38.487 -0.060 0.000 0.967 249 N HN 0.320 nan 8.380 nan 0.000 0.440 250 A N 0.543 123.237 122.820 -0.211 0.000 2.014 250 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 250 A C 0.576 177.829 177.584 -0.551 0.000 1.163 250 A CA 0.246 52.103 52.037 -0.300 0.000 0.652 250 A CB -0.605 18.256 19.000 -0.232 0.000 0.808 250 A HN 0.441 nan 8.150 nan 0.000 0.449 251 Y N 0.965 120.821 120.300 -0.741 0.000 2.729 251 Y HA 0.276 4.826 4.550 -0.000 0.000 0.331 251 Y C 1.327 176.920 175.900 -0.512 0.000 1.208 251 Y CA 0.800 58.396 58.100 -0.841 0.000 1.521 251 Y CB -0.013 38.143 38.460 -0.507 0.000 1.233 251 Y HN 0.519 nan 8.280 nan 0.000 0.539 252 G N 3.500 111.819 108.800 -0.800 0.000 2.132 252 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.234 252 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.234 252 G C -0.008 174.659 174.900 -0.388 0.000 0.989 252 G CA -0.186 44.606 45.100 -0.513 0.000 0.676 252 G HN 1.193 nan 8.290 nan 0.000 0.522 253 A N -0.336 122.252 122.820 -0.386 0.000 2.401 253 A HA 0.766 5.086 4.320 -0.000 0.000 0.259 253 A C 1.849 179.244 177.584 -0.314 0.000 1.103 253 A CA 1.333 53.197 52.037 -0.289 0.000 0.789 253 A CB 0.451 19.322 19.000 -0.215 0.000 1.035 253 A HN 2.309 nan 8.150 nan 0.000 0.491 254 G N 0.973 109.559 108.800 -0.356 0.000 2.141 254 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 254 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 254 G C 0.073 174.483 174.900 -0.815 0.000 0.982 254 G CA 0.545 45.297 45.100 -0.580 0.000 0.662 254 G HN 1.532 nan 8.290 nan 0.000 0.527 255 Q N -1.173 118.316 119.800 -0.520 0.000 2.275 255 Q HA 0.534 4.874 4.340 -0.000 0.000 0.314 255 Q C 0.884 176.668 176.000 -0.360 0.000 0.851 255 Q CA -0.008 55.561 55.803 -0.390 0.000 1.083 255 Q CB 0.492 29.042 28.738 -0.313 0.000 1.341 255 Q HN 0.484 nan 8.270 nan 0.000 0.402 256 V N 0.416 120.050 119.914 -0.468 0.000 2.548 256 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 256 V C 1.842 177.487 176.094 -0.748 0.000 1.055 256 V CA 1.745 63.591 62.300 -0.756 0.000 1.065 256 V CB 0.094 31.240 31.823 -1.127 0.000 0.681 256 V HN 0.548 nan 8.190 nan 0.000 0.462 257 M N -0.874 118.483 119.600 -0.406 0.000 2.213 257 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 257 M C 1.687 178.023 176.300 0.060 0.000 1.062 257 M CA 1.824 57.073 55.300 -0.085 0.000 1.105 257 M CB -0.516 32.113 32.600 0.048 0.000 1.385 257 M HN 0.326 nan 8.290 nan 0.000 0.417 258 L N -0.696 120.512 121.223 -0.024 0.000 2.056 258 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 258 L C 2.305 179.294 176.870 0.198 0.000 1.078 258 L CA 1.806 56.666 54.840 0.033 0.000 0.749 258 L CB -0.548 41.411 42.059 -0.167 0.000 0.901 258 L HN 0.163 nan 8.230 nan 0.000 0.433 259 R N -2.255 118.267 120.500 0.036 0.000 2.093 259 R HA -0.125 4.215 4.340 -0.000 0.000 0.224 259 R C 1.915 178.349 176.300 0.223 0.000 1.101 259 R CA 0.960 57.109 56.100 0.082 0.000 0.979 259 R CB -0.529 29.743 30.300 -0.047 0.000 0.877 259 R HN 0.316 nan 8.270 nan 0.000 0.441 260 W N -0.115 121.192 121.300 0.011 0.000 2.519 260 W HA 0.184 4.844 4.660 -0.000 0.000 0.266 260 W C 2.003 178.522 176.519 -0.001 0.000 1.253 260 W CA 0.964 58.294 57.345 -0.025 0.000 1.274 260 W CB -1.021 28.389 29.460 -0.084 0.000 1.114 260 W HN 0.213 nan 8.180 nan 0.000 0.596 261 G N 0.022 109.004 108.800 0.303 0.000 2.402 261 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 261 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 261 G C 1.516 176.544 174.900 0.213 0.000 1.162 261 G CA 1.336 46.600 45.100 0.273 0.000 0.777 261 G HN 0.090 nan 8.290 nan 0.000 0.539 262 V N 0.744 120.781 119.914 0.206 0.000 2.427 262 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 262 V C 2.631 178.773 176.094 0.081 0.000 1.051 262 V CA 1.421 63.780 62.300 0.099 0.000 1.048 262 V CB -0.391 31.504 31.823 0.121 0.000 0.666 262 V HN 0.339 nan 8.190 nan 0.000 0.456 263 L N 1.228 122.517 121.223 0.110 0.000 2.017 263 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 263 L C 2.495 179.383 176.870 0.031 0.000 1.073 263 L CA 2.374 57.254 54.840 0.068 0.000 0.745 263 L CB -0.961 41.145 42.059 0.079 0.000 0.894 263 L HN 0.206 nan 8.230 nan 0.000 0.432 264 A N -0.385 122.453 122.820 0.030 0.000 1.940 264 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 264 A C 2.457 180.060 177.584 0.033 0.000 1.176 264 A CA 2.078 54.120 52.037 0.009 0.000 0.631 264 A CB -0.717 18.268 19.000 -0.024 0.000 0.814 264 A HN 0.530 nan 8.150 nan 0.000 0.446 265 K N -0.148 120.279 120.400 0.045 0.000 2.057 265 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 265 K C 2.073 178.685 176.600 0.020 0.000 1.050 265 K CA 1.697 58.003 56.287 0.032 0.000 0.935 265 K CB -0.331 32.176 32.500 0.011 0.000 0.715 265 K HN 0.384 nan 8.250 nan 0.000 0.439 266 S N 1.041 116.752 115.700 0.019 0.000 2.382 266 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 266 S C 1.870 176.477 174.600 0.012 0.000 1.027 266 S CA 1.442 59.649 58.200 0.012 0.000 0.991 266 S CB -0.205 63.003 63.200 0.014 0.000 0.823 266 S HN 0.439 nan 8.310 nan 0.000 0.469 267 V N -0.798 119.126 119.914 0.017 0.000 3.461 267 V HA 0.274 4.394 4.120 -0.000 0.000 0.267 267 V C 0.217 176.348 176.094 0.062 0.000 1.186 267 V CA 0.120 62.432 62.300 0.021 0.000 1.154 267 V CB -1.050 30.774 31.823 0.002 0.000 0.802 267 V HN 0.450 nan 8.190 nan 0.000 0.474 268 K N 1.577 122.013 120.400 0.060 0.000 3.393 268 K HA -0.197 4.123 4.320 -0.000 0.000 0.272 268 K C 0.026 176.701 176.600 0.124 0.000 1.004 268 K CA 0.908 57.237 56.287 0.071 0.000 0.764 268 K CB -1.986 30.551 32.500 0.062 0.000 1.373 268 K HN 0.713 nan 8.250 nan 0.000 0.458 269 N N 2.086 120.847 118.700 0.102 0.000 2.438 269 N HA -0.019 4.721 4.740 -0.000 0.000 0.267 269 N C 1.273 176.678 175.510 -0.175 0.000 1.222 269 N CA -0.029 53.074 53.050 0.089 0.000 0.930 269 N CB 0.524 39.056 38.487 0.074 0.000 1.083 269 N HN 0.165 nan 8.380 nan 0.000 0.476 270 I N 3.695 123.872 120.570 -0.655 0.000 2.236 270 I HA -0.291 3.879 4.170 -0.000 0.000 0.249 270 I C 2.010 177.960 176.117 -0.278 0.000 1.102 270 I CA 1.166 62.111 61.300 -0.592 0.000 1.365 270 I CB -0.521 36.887 38.000 -0.986 0.000 1.051 270 I HN 0.640 nan 8.210 nan 0.000 0.420 271 M N -0.672 118.793 119.600 -0.225 0.000 2.629 271 M HA -0.137 4.343 4.480 -0.000 0.000 0.257 271 M C 1.954 178.263 176.300 0.015 0.000 1.071 271 M CA 0.835 56.087 55.300 -0.079 0.000 1.077 271 M CB -1.140 31.413 32.600 -0.079 0.000 1.423 271 M HN 0.140 nan 8.290 nan 0.000 0.508 272 L N -0.414 120.815 121.223 0.010 0.000 2.217 272 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 272 L C 2.326 179.243 176.870 0.078 0.000 1.107 272 L CA 1.359 56.251 54.840 0.087 0.000 0.783 272 L CB -1.712 40.397 42.059 0.083 0.000 0.919 272 L HN 0.315 nan 8.230 nan 0.000 0.442 273 G N -2.609 106.209 108.800 0.029 0.000 2.920 273 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.208 273 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.208 273 G C 0.795 175.709 174.900 0.023 0.000 1.159 273 G CA -0.245 44.861 45.100 0.010 0.000 0.784 273 G HN 0.390 nan 8.290 nan 0.000 0.535 274 H N 0.746 119.799 119.070 -0.028 0.000 2.972 274 H HA 0.191 4.747 4.556 -0.000 0.000 0.343 274 H C 1.718 177.027 175.328 -0.031 0.000 1.054 274 H CA 0.291 56.319 56.048 -0.032 0.000 1.412 274 H CB 1.310 31.055 29.762 -0.029 0.000 1.385 274 H HN 0.059 nan 8.280 nan 0.000 0.600 275 A N 3.640 126.084 122.820 -0.627 0.000 1.917 275 A HA -0.260 4.059 4.320 -0.000 0.000 0.219 275 A C 2.536 180.011 177.584 -0.181 0.000 1.182 275 A CA 2.418 54.232 52.037 -0.372 0.000 0.633 275 A CB -0.928 17.829 19.000 -0.404 0.000 0.819 275 A HN 0.817 nan 8.150 nan 0.000 0.448 276 S N -0.959 114.671 115.700 -0.116 0.000 2.453 276 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 276 S C 1.624 176.266 174.600 0.070 0.000 1.005 276 S CA 1.182 59.325 58.200 -0.096 0.000 0.949 276 S CB -0.453 62.461 63.200 -0.477 0.000 0.774 276 S HN 0.252 nan 8.310 nan 0.000 0.510 277 V N 1.426 121.453 119.914 0.189 0.000 2.535 277 V HA -0.026 4.094 4.120 -0.000 0.000 0.246 277 V C 2.882 179.052 176.094 0.127 0.000 1.045 277 V CA 1.247 63.691 62.300 0.241 0.000 1.058 277 V CB -0.673 31.312 31.823 0.270 0.000 0.689 277 V HN 0.400 nan 8.190 nan 0.000 0.461 278 Q N 0.189 120.024 119.800 0.059 0.000 2.224 278 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 278 Q C 2.390 178.385 176.000 -0.008 0.000 0.970 278 Q CA 1.650 57.454 55.803 0.001 0.000 0.865 278 Q CB -0.538 28.184 28.738 -0.025 0.000 0.922 278 Q HN 0.645 nan 8.270 nan 0.000 0.445 279 A N 0.934 123.767 122.820 0.022 0.000 1.969 279 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 279 A C 1.863 179.471 177.584 0.041 0.000 1.169 279 A CA 1.303 53.361 52.037 0.035 0.000 0.635 279 A CB -0.243 18.794 19.000 0.063 0.000 0.810 279 A HN 0.374 nan 8.150 nan 0.000 0.445 280 E N -0.764 119.469 120.200 0.056 0.000 2.299 280 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 280 E C 1.795 178.254 176.600 -0.235 0.000 0.998 280 E CA 0.404 56.798 56.400 -0.010 0.000 0.851 280 E CB -0.187 29.568 29.700 0.093 0.000 0.795 280 E HN 0.409 nan 8.360 nan 0.000 0.492 281 M N 1.053 120.532 119.600 -0.202 0.000 2.116 281 M HA -0.279 4.201 4.480 -0.000 0.000 0.255 281 M C 2.193 178.350 176.300 -0.239 0.000 1.075 281 M CA 1.611 56.752 55.300 -0.265 0.000 1.087 281 M CB -0.903 31.596 32.600 -0.169 0.000 1.340 281 M HN 0.191 nan 8.290 nan 0.000 0.402 282 E N 0.035 120.146 120.200 -0.148 0.000 2.085 282 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 282 E C 1.809 178.342 176.600 -0.111 0.000 0.994 282 E CA 1.690 58.031 56.400 -0.099 0.000 0.801 282 E CB 0.088 29.760 29.700 -0.047 0.000 0.743 282 E HN 0.604 nan 8.360 nan 0.000 0.453 283 Q N -0.234 119.474 119.800 -0.152 0.000 2.269 283 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 283 Q C 2.271 178.059 176.000 -0.354 0.000 0.946 283 Q CA 1.150 56.880 55.803 -0.121 0.000 0.877 283 Q CB 0.077 28.889 28.738 0.123 0.000 0.963 283 Q HN 0.360 nan 8.270 nan 0.000 0.472 284 V N -2.825 116.653 119.914 -0.727 0.000 2.548 284 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 284 V C 1.862 177.856 176.094 -0.167 0.000 1.055 284 V CA 1.167 63.039 62.300 -0.712 0.000 1.065 284 V CB -0.583 30.615 31.823 -1.043 0.000 0.681 284 V HN 0.152 nan 8.190 nan 0.000 0.462 285 V N 0.802 120.619 119.914 -0.163 0.000 2.427 285 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 285 V C 2.761 178.892 176.094 0.062 0.000 1.051 285 V CA 2.377 64.659 62.300 -0.030 0.000 1.048 285 V CB -0.722 31.053 31.823 -0.080 0.000 0.666 285 V HN 0.618 nan 8.190 nan 0.000 0.456 286 E N -0.161 120.058 120.200 0.031 0.000 2.070 286 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 286 E C 2.297 178.981 176.600 0.140 0.000 1.004 286 E CA 1.792 58.236 56.400 0.074 0.000 0.805 286 E CB -0.373 29.362 29.700 0.058 0.000 0.744 286 E HN 0.515 nan 8.360 nan 0.000 0.451 287 V N -0.087 119.921 119.914 0.156 0.000 2.358 287 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 287 V C 1.762 177.918 176.094 0.104 0.000 1.047 287 V CA 1.616 64.027 62.300 0.184 0.000 1.035 287 V CB -0.479 31.468 31.823 0.206 0.000 0.658 287 V HN 0.253 nan 8.190 nan 0.000 0.452 288 Y N 1.179 121.527 120.300 0.079 0.000 2.181 288 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 288 Y C 2.688 178.614 175.900 0.044 0.000 1.146 288 Y CA 2.378 60.506 58.100 0.047 0.000 1.164 288 Y CB -0.202 38.263 38.460 0.007 0.000 0.982 288 Y HN 0.362 nan 8.280 nan 0.000 0.515 289 E N -1.422 118.897 120.200 0.199 0.000 2.150 289 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 289 E C 1.690 178.378 176.600 0.146 0.000 0.985 289 E CA 1.082 57.565 56.400 0.138 0.000 0.814 289 E CB -0.305 29.461 29.700 0.110 0.000 0.752 289 E HN 0.518 nan 8.360 nan 0.000 0.466 290 Y N 1.184 121.502 120.300 0.031 0.000 2.200 290 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 290 Y C 2.128 178.019 175.900 -0.016 0.000 1.137 290 Y CA 1.153 59.261 58.100 0.014 0.000 1.163 290 Y CB -0.468 38.005 38.460 0.021 0.000 0.988 290 Y HN -0.037 nan 8.280 nan 0.000 0.518 291 A N 0.060 122.777 122.820 -0.172 0.000 1.930 291 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 291 A C 2.119 179.596 177.584 -0.178 0.000 1.175 291 A CA 1.778 53.648 52.037 -0.279 0.000 0.627 291 A CB -0.661 18.218 19.000 -0.202 0.000 0.815 291 A HN 0.636 nan 8.150 nan 0.000 0.443 292 Q N -0.632 119.134 119.800 -0.057 0.000 2.119 292 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 292 Q C 2.214 178.192 176.000 -0.037 0.000 0.972 292 Q CA 1.613 57.407 55.803 -0.014 0.000 0.847 292 Q CB -0.137 28.624 28.738 0.039 0.000 0.903 292 Q HN 0.674 nan 8.270 nan 0.000 0.433 293 K N 0.811 121.186 120.400 -0.042 0.000 2.026 293 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 293 K C 1.946 178.499 176.600 -0.078 0.000 1.048 293 K CA 1.053 57.326 56.287 -0.024 0.000 0.929 293 K CB -0.078 32.450 32.500 0.047 0.000 0.713 293 K HN 0.192 nan 8.250 nan 0.000 0.439 294 L N 0.106 121.204 121.223 -0.208 0.000 2.093 294 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 294 L C 1.662 178.437 176.870 -0.157 0.000 1.085 294 L CA 0.935 55.629 54.840 -0.243 0.000 0.755 294 L CB -0.858 40.894 42.059 -0.512 0.000 0.904 294 L HN 0.613 nan 8.230 nan 0.000 0.435 295 G N -0.124 108.598 108.800 -0.130 0.000 2.556 295 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.283 295 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.283 295 G C 0.883 175.781 174.900 -0.003 0.000 1.177 295 G CA 0.075 45.149 45.100 -0.043 0.000 0.978 295 G HN 0.367 nan 8.290 nan 0.000 0.554 296 G N -0.242 108.607 108.800 0.082 0.000 2.450 296 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.220 296 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.220 296 G C 1.433 176.425 174.900 0.154 0.000 1.130 296 G CA 1.735 46.972 45.100 0.228 0.000 0.760 296 G HN 0.933 nan 8.290 nan 0.000 0.557 297 E N 0.412 120.627 120.200 0.025 0.000 2.097 297 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 297 E C 2.748 179.206 176.600 -0.236 0.000 1.000 297 E CA 1.012 57.413 56.400 0.001 0.000 0.804 297 E CB -0.224 29.481 29.700 0.008 0.000 0.740 297 E HN 0.383 nan 8.360 nan 0.000 0.454 298 A N 0.490 122.953 122.820 -0.593 0.000 2.070 298 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 298 A C 2.272 179.471 177.584 -0.641 0.000 1.159 298 A CA 1.378 52.816 52.037 -0.998 0.000 0.656 298 A CB -0.880 17.633 19.000 -0.810 0.000 0.800 298 A HN 0.448 nan 8.150 nan 0.000 0.453 299 G N -0.933 107.439 108.800 -0.713 0.000 2.440 299 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 299 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 299 G C 0.947 175.292 174.900 -0.925 0.000 1.154 299 G CA 1.082 45.378 45.100 -1.340 0.000 0.767 299 G HN 0.512 nan 8.290 nan 0.000 0.552 300 F N -1.093 118.718 119.950 -0.231 0.000 2.647 300 F HA 0.413 4.940 4.527 -0.000 0.000 0.300 300 F C 1.461 177.320 175.800 0.098 0.000 1.106 300 F CA -1.042 56.914 58.000 -0.072 0.000 1.313 300 F CB 0.373 39.332 39.000 -0.068 0.000 1.007 300 F HN -0.051 nan 8.300 nan 0.000 0.536 301 Y N -0.339 119.951 120.300 -0.017 0.000 2.274 301 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 301 Y C 2.134 177.959 175.900 -0.125 0.000 1.145 301 Y CA 1.407 59.475 58.100 -0.054 0.000 1.203 301 Y CB -0.684 37.714 38.460 -0.102 0.000 0.984 301 Y HN 0.196 nan 8.280 nan 0.000 0.533 302 H N -2.147 116.972 119.070 0.081 0.000 2.486 302 H HA 0.077 4.633 4.556 -0.000 0.000 0.287 302 H C 2.090 177.435 175.328 0.029 0.000 1.010 302 H CA 0.889 56.953 56.048 0.027 0.000 1.324 302 H CB -0.143 29.608 29.762 -0.018 0.000 1.446 302 H HN 0.136 nan 8.280 nan 0.000 0.537 303 I N 0.494 121.153 120.570 0.147 0.000 2.099 303 I HA -0.191 3.979 4.170 -0.000 0.000 0.239 303 I C 0.257 176.437 176.117 0.105 0.000 1.066 303 I CA 1.047 62.418 61.300 0.119 0.000 1.324 303 I CB -0.227 37.877 38.000 0.174 0.000 1.037 303 I HN 0.021 nan 8.210 nan 0.000 0.401 304 L N 1.640 122.942 121.223 0.131 0.000 2.331 304 L HA 0.156 4.496 4.340 -0.000 0.000 0.278 304 L C 0.339 177.241 176.870 0.053 0.000 1.106 304 L CA -0.053 54.852 54.840 0.108 0.000 0.824 304 L CB -0.159 41.981 42.059 0.136 0.000 1.142 304 L HN 0.157 nan 8.230 nan 0.000 0.443 305 N N 2.954 121.680 118.700 0.043 0.000 3.027 305 N HA -0.038 4.702 4.740 -0.000 0.000 0.309 305 N C -0.265 175.204 175.510 -0.070 0.000 1.222 305 N CA 0.040 53.085 53.050 -0.008 0.000 1.187 305 N CB -0.202 38.297 38.487 0.020 0.000 1.458 305 N HN 0.583 nan 8.380 nan 0.000 0.535 306 N N 1.823 120.431 118.700 -0.153 0.000 2.483 306 N HA 0.035 4.775 4.740 -0.000 0.000 0.264 306 N C -1.510 173.833 175.510 -0.278 0.000 1.197 306 N CA -1.185 51.689 53.050 -0.294 0.000 0.927 306 N CB 1.397 39.499 38.487 -0.641 0.000 1.065 306 N HN 0.103 nan 8.380 nan 0.000 0.461 307 P HA -0.073 nan 4.420 nan 0.000 0.216 307 P C 0.483 177.706 177.300 -0.129 0.000 1.150 307 P CA 1.549 64.567 63.100 -0.137 0.000 0.837 307 P CB 0.300 31.942 31.700 -0.097 0.000 0.786 308 K N -0.649 119.645 120.400 -0.177 0.000 2.504 308 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 308 K C 1.935 178.584 176.600 0.080 0.000 1.036 308 K CA 0.644 56.921 56.287 -0.016 0.000 0.984 308 K CB -0.423 32.140 32.500 0.105 0.000 0.788 308 K HN 0.029 nan 8.250 nan 0.000 0.488 309 A N 0.942 123.696 122.820 -0.109 0.000 1.978 309 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 309 A C 2.032 179.582 177.584 -0.057 0.000 1.170 309 A CA 1.880 53.803 52.037 -0.190 0.000 0.636 309 A CB -0.461 18.109 19.000 -0.717 0.000 0.810 309 A HN 0.217 nan 8.150 nan 0.000 0.448 310 S N 0.009 115.697 115.700 -0.019 0.000 2.399 310 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 310 S C 1.650 176.297 174.600 0.078 0.000 1.022 310 S CA 1.355 59.578 58.200 0.038 0.000 0.983 310 S CB -0.440 62.761 63.200 0.001 0.000 0.803 310 S HN 0.547 nan 8.310 nan 0.000 0.480 311 L N 0.751 122.041 121.223 0.113 0.000 2.265 311 L HA -0.000 4.340 4.340 -0.000 0.000 0.215 311 L C 1.631 178.633 176.870 0.220 0.000 1.117 311 L CA 0.799 55.717 54.840 0.130 0.000 0.782 311 L CB -0.500 41.627 42.059 0.112 0.000 0.914 311 L HN 0.280 nan 8.230 nan 0.000 0.441 312 L N -1.219 120.155 121.223 0.251 0.000 2.591 312 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 312 L C 1.307 178.257 176.870 0.133 0.000 1.133 312 L CA -0.198 54.759 54.840 0.196 0.000 0.880 312 L CB -0.074 42.084 42.059 0.165 0.000 1.033 312 L HN 0.070 nan 8.230 nan 0.000 0.450 313 S N 0.059 115.840 115.700 0.134 0.000 2.549 313 S HA 0.215 4.685 4.470 -0.000 0.000 0.279 313 S C 0.900 175.577 174.600 0.129 0.000 1.321 313 S CA -0.386 57.874 58.200 0.100 0.000 1.054 313 S CB 0.738 63.973 63.200 0.057 0.000 0.899 313 S HN 0.258 nan 8.310 nan 0.000 0.497 314 L N 4.067 125.405 121.223 0.191 0.000 2.664 314 L HA 0.100 4.440 4.340 -0.000 0.000 0.233 314 L C 2.176 179.217 176.870 0.285 0.000 1.113 314 L CA 0.104 55.196 54.840 0.420 0.000 0.896 314 L CB -0.351 42.014 42.059 0.509 0.000 1.163 314 L HN 0.637 nan 8.230 nan 0.000 0.497 315 T N 0.248 114.864 114.554 0.103 0.000 2.849 315 T HA -0.241 4.109 4.350 -0.000 0.000 0.270 315 T C 1.739 176.395 174.700 -0.073 0.000 1.066 315 T CA 1.604 63.728 62.100 0.040 0.000 1.130 315 T CB -0.197 68.683 68.868 0.021 0.000 0.864 315 T HN 0.547 nan 8.240 nan 0.000 0.481 316 Q N 0.479 120.118 119.800 -0.268 0.000 2.508 316 Q HA -0.025 4.315 4.340 -0.000 0.000 0.214 316 Q C -0.263 175.389 176.000 -0.580 0.000 0.979 316 Q CA 0.851 56.362 55.803 -0.486 0.000 0.911 316 Q CB -0.528 27.807 28.738 -0.672 0.000 0.969 316 Q HN 0.474 nan 8.270 nan 0.000 0.504 317 F N 1.761 121.763 119.950 0.087 0.000 2.363 317 F HA 0.369 4.896 4.527 -0.000 0.000 0.366 317 F C -1.802 174.048 175.800 0.082 0.000 1.083 317 F CA -3.075 54.988 58.000 0.105 0.000 1.176 317 F CB 1.231 40.348 39.000 0.196 0.000 1.432 317 F HN -0.134 nan 8.300 nan 0.000 0.482 318 P HA -0.249 nan 4.420 nan 0.000 0.216 318 P C 1.303 178.593 177.300 -0.018 0.000 1.153 318 P CA 1.957 65.013 63.100 -0.074 0.000 0.858 318 P CB 0.189 31.725 31.700 -0.274 0.000 0.789 319 H N -1.400 117.803 119.070 0.221 0.000 2.299 319 H HA -0.062 4.494 4.556 -0.000 0.000 0.302 319 H C 2.122 177.591 175.328 0.235 0.000 1.078 319 H CA 1.030 57.198 56.048 0.200 0.000 1.323 319 H CB -1.366 28.517 29.762 0.202 0.000 1.381 319 H HN 0.114 nan 8.280 nan 0.000 0.498 320 F N 1.952 122.059 119.950 0.263 0.000 2.134 320 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 320 F C 2.531 178.455 175.800 0.206 0.000 1.097 320 F CA 1.153 59.273 58.000 0.200 0.000 1.264 320 F CB -0.276 38.820 39.000 0.160 0.000 1.001 320 F HN -0.066 nan 8.300 nan 0.000 0.479 321 S N -0.383 115.430 115.700 0.188 0.000 2.382 321 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 321 S C 2.216 176.861 174.600 0.076 0.000 1.027 321 S CA 1.439 59.697 58.200 0.096 0.000 0.991 321 S CB -0.480 62.834 63.200 0.189 0.000 0.823 321 S HN 0.450 nan 8.310 nan 0.000 0.469 322 S N 0.714 116.485 115.700 0.119 0.000 2.355 322 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 322 S C 2.021 176.706 174.600 0.142 0.000 1.031 322 S CA 1.141 59.445 58.200 0.173 0.000 0.993 322 S CB -0.530 62.774 63.200 0.173 0.000 0.859 322 S HN 0.424 nan 8.310 nan 0.000 0.453 323 V N 1.722 121.659 119.914 0.040 0.000 2.427 323 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 323 V C 2.000 178.031 176.094 -0.105 0.000 1.051 323 V CA 1.601 63.880 62.300 -0.035 0.000 1.048 323 V CB -0.440 31.372 31.823 -0.018 0.000 0.666 323 V HN 0.356 nan 8.190 nan 0.000 0.456 324 V N 0.017 119.817 119.914 -0.191 0.000 2.343 324 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 324 V C 2.500 178.567 176.094 -0.045 0.000 1.051 324 V CA 2.298 64.485 62.300 -0.189 0.000 1.036 324 V CB -0.480 31.128 31.823 -0.359 0.000 0.654 324 V HN 0.522 nan 8.190 nan 0.000 0.451 325 L N 0.118 121.386 121.223 0.075 0.000 2.141 325 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 325 L C 2.428 179.339 176.870 0.068 0.000 1.094 325 L CA 1.964 56.921 54.840 0.194 0.000 0.763 325 L CB -1.152 41.137 42.059 0.384 0.000 0.908 325 L HN 0.474 nan 8.230 nan 0.000 0.437 326 G N -0.144 108.595 108.800 -0.101 0.000 2.414 326 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G C 1.327 175.998 174.900 -0.382 0.000 1.188 326 G CA 0.946 45.697 45.100 -0.582 0.000 0.783 326 G HN 0.400 nan 8.290 nan 0.000 0.537 327 N N 0.996 119.554 118.700 -0.238 0.000 2.149 327 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 327 N C 2.315 177.654 175.510 -0.285 0.000 1.019 327 N CA 1.741 54.671 53.050 -0.200 0.000 0.857 327 N CB -0.314 38.092 38.487 -0.135 0.000 0.997 327 N HN 0.255 nan 8.380 nan 0.000 0.426 328 A N -0.170 122.412 122.820 -0.397 0.000 1.969 328 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 328 A C 2.258 179.555 177.584 -0.478 0.000 1.169 328 A CA 1.671 53.308 52.037 -0.667 0.000 0.635 328 A CB -0.954 17.315 19.000 -1.220 0.000 0.810 328 A HN 0.450 nan 8.150 nan 0.000 0.445 329 A N -0.637 121.987 122.820 -0.326 0.000 1.898 329 A HA 0.261 4.581 4.320 -0.000 0.000 0.214 329 A C 2.351 179.815 177.584 -0.200 0.000 1.183 329 A CA 1.529 53.440 52.037 -0.209 0.000 0.622 329 A CB -1.182 17.731 19.000 -0.144 0.000 0.824 329 A HN 0.654 nan 8.150 nan 0.000 0.444 330 G N -0.536 108.125 108.800 -0.233 0.000 2.422 330 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 330 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 330 G C 1.150 175.954 174.900 -0.159 0.000 1.140 330 G CA 0.920 45.911 45.100 -0.183 0.000 0.775 330 G HN 0.344 nan 8.290 nan 0.000 0.545 331 L N 0.788 121.901 121.223 -0.184 0.000 2.599 331 L HA 0.308 4.648 4.340 -0.000 0.000 0.230 331 L C 2.002 178.783 176.870 -0.149 0.000 1.141 331 L CA 0.450 55.192 54.840 -0.163 0.000 0.877 331 L CB -0.561 41.389 42.059 -0.183 0.000 1.009 331 L HN 0.371 nan 8.230 nan 0.000 0.447 332 G N 0.623 109.331 108.800 -0.153 0.000 2.273 332 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G C 0.900 175.729 174.900 -0.118 0.000 1.047 332 G CA 0.758 45.789 45.100 -0.115 0.000 0.869 332 G HN 0.561 nan 8.290 nan 0.000 0.502 333 I N -2.749 117.702 120.570 -0.198 0.000 3.941 333 I HA 0.477 4.647 4.170 -0.000 0.000 0.321 333 I C 1.580 177.609 176.117 -0.146 0.000 1.284 333 I CA 0.254 61.445 61.300 -0.182 0.000 1.226 333 I CB -0.087 37.785 38.000 -0.214 0.000 1.045 333 I HN 0.425 nan 8.210 nan 0.000 0.420 334 M N 0.948 120.420 119.600 -0.214 0.000 2.513 334 M HA 0.805 5.285 4.480 -0.000 0.000 0.250 334 M C 0.498 176.855 176.300 0.095 0.000 1.145 334 M CA -0.121 55.164 55.300 -0.024 0.000 0.948 334 M CB 0.320 32.862 32.600 -0.098 0.000 1.405 334 M HN 0.107 nan 8.290 nan 0.000 0.546 335 G N 1.188 110.108 108.800 0.199 0.000 3.307 335 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 335 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 335 G C -0.745 174.240 174.900 0.142 0.000 0.983 335 G CA -0.523 44.670 45.100 0.154 0.000 0.804 335 G HN 0.855 nan 8.290 nan 0.000 0.531 336 E N 1.649 121.931 120.200 0.135 0.000 2.028 336 E HA 0.192 4.542 4.350 -0.000 0.000 0.275 336 E C -0.231 176.474 176.600 0.175 0.000 1.171 336 E CA -0.656 55.820 56.400 0.128 0.000 1.186 336 E CB 0.077 29.823 29.700 0.075 0.000 1.256 336 E HN 0.479 nan 8.360 nan 0.000 0.474 337 Y N 1.905 122.270 120.300 0.109 0.000 2.436 337 Y HA 0.066 4.616 4.550 -0.000 0.000 0.336 337 Y C 0.895 176.847 175.900 0.088 0.000 1.049 337 Y CA 0.047 58.225 58.100 0.130 0.000 1.294 337 Y CB 0.483 39.103 38.460 0.266 0.000 1.179 337 Y HN 0.179 nan 8.280 nan 0.000 0.520 338 R N 3.954 124.224 120.500 -0.382 0.000 2.391 338 R HA 0.122 4.462 4.340 -0.000 0.000 0.225 338 R C 0.523 176.535 176.300 -0.481 0.000 1.079 338 R CA 0.348 56.244 56.100 -0.340 0.000 1.147 338 R CB -0.249 29.927 30.300 -0.207 0.000 1.103 338 R HN 0.809 nan 8.270 nan 0.000 0.499 339 G N 0.341 108.654 108.800 -0.812 0.000 2.353 339 G HA2 0.222 4.182 3.960 -0.000 0.000 0.284 339 G HA3 0.222 4.182 3.960 -0.000 0.000 0.284 339 G C -0.438 174.380 174.900 -0.136 0.000 1.172 339 G CA -0.180 44.641 45.100 -0.465 0.000 0.854 339 G HN -0.017 nan 8.290 nan 0.000 0.485 340 T N 4.357 118.847 114.554 -0.106 0.000 2.797 340 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 340 T C -2.249 172.395 174.700 -0.094 0.000 0.991 340 T CA -0.914 61.115 62.100 -0.119 0.000 0.979 340 T CB 2.038 70.838 68.868 -0.114 0.000 0.943 340 T HN 0.450 nan 8.240 nan 0.000 0.444 341 P HA 0.337 nan 4.420 nan 0.000 0.281 341 P C 0.451 177.711 177.300 -0.066 0.000 1.252 341 P CA -0.521 62.519 63.100 -0.100 0.000 0.778 341 P CB 1.408 32.974 31.700 -0.223 0.000 0.895 342 R N 1.487 121.978 120.500 -0.015 0.000 2.115 342 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 342 R C 0.943 177.245 176.300 0.004 0.000 1.100 342 R CA 0.761 56.850 56.100 -0.018 0.000 0.980 342 R CB 0.024 30.307 30.300 -0.029 0.000 0.875 342 R HN 0.494 nan 8.270 nan 0.000 0.445 343 N N 0.871 119.596 118.700 0.043 0.000 2.511 343 N HA -0.017 4.723 4.740 -0.000 0.000 0.249 343 N C 0.131 175.693 175.510 0.086 0.000 0.971 343 N CA 0.017 53.121 53.050 0.091 0.000 0.938 343 N CB 1.850 40.452 38.487 0.192 0.000 1.131 343 N HN -0.032 nan 8.380 nan 0.000 0.505 344 Q N 2.481 122.315 119.800 0.055 0.000 2.079 344 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 344 Q C 0.678 176.748 176.000 0.118 0.000 0.974 344 Q CA 1.715 57.556 55.803 0.063 0.000 0.840 344 Q CB 0.186 28.937 28.738 0.022 0.000 0.898 344 Q HN 0.589 nan 8.270 nan 0.000 0.430 345 D N -0.294 120.151 120.400 0.076 0.000 2.117 345 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 345 D C 1.843 178.160 176.300 0.028 0.000 0.987 345 D CA 1.030 55.059 54.000 0.048 0.000 0.829 345 D CB -0.015 40.797 40.800 0.020 0.000 0.961 345 D HN 0.300 nan 8.370 nan 0.000 0.460 346 L N -0.062 121.176 121.223 0.025 0.000 2.109 346 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 346 L C 2.497 179.396 176.870 0.049 0.000 1.086 346 L CA 0.735 55.565 54.840 -0.016 0.000 0.760 346 L CB -0.296 41.759 42.059 -0.007 0.000 0.910 346 L HN 0.047 nan 8.230 nan 0.000 0.437 347 Y N 0.796 121.089 120.300 -0.013 0.000 2.114 347 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 347 Y C 2.305 178.198 175.900 -0.011 0.000 1.143 347 Y CA 1.873 59.969 58.100 -0.007 0.000 1.135 347 Y CB -0.148 38.316 38.460 0.006 0.000 0.980 347 Y HN 0.216 nan 8.280 nan 0.000 0.499 348 D N 0.328 120.795 120.400 0.113 0.000 2.144 348 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 348 D C 2.231 178.500 176.300 -0.052 0.000 0.984 348 D CA 1.458 55.468 54.000 0.016 0.000 0.834 348 D CB -0.485 40.371 40.800 0.094 0.000 0.955 348 D HN 0.523 nan 8.370 nan 0.000 0.465 349 A N 1.029 123.829 122.820 -0.033 0.000 1.930 349 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 349 A C 2.304 179.867 177.584 -0.035 0.000 1.175 349 A CA 1.861 53.880 52.037 -0.031 0.000 0.627 349 A CB -0.454 18.521 19.000 -0.042 0.000 0.815 349 A HN 0.235 nan 8.150 nan 0.000 0.443 350 A N -0.479 122.294 122.820 -0.079 0.000 1.929 350 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 350 A C 2.136 179.651 177.584 -0.116 0.000 1.176 350 A CA 1.645 53.635 52.037 -0.078 0.000 0.628 350 A CB -0.361 18.574 19.000 -0.108 0.000 0.816 350 A HN 0.441 nan 8.150 nan 0.000 0.444 351 K N -0.050 120.201 120.400 -0.249 0.000 2.057 351 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 351 K C 2.172 178.687 176.600 -0.143 0.000 1.049 351 K CA 1.202 57.320 56.287 -0.282 0.000 0.931 351 K CB -0.295 31.945 32.500 -0.434 0.000 0.714 351 K HN 0.367 nan 8.250 nan 0.000 0.440 352 A N 0.339 123.108 122.820 -0.084 0.000 1.877 352 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 352 A C 2.077 179.656 177.584 -0.008 0.000 1.186 352 A CA 1.395 53.411 52.037 -0.036 0.000 0.620 352 A CB -0.880 18.117 19.000 -0.006 0.000 0.822 352 A HN 0.530 nan 8.150 nan 0.000 0.443 353 Y N 0.510 120.759 120.300 -0.085 0.000 2.242 353 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 353 Y C 2.612 178.465 175.900 -0.078 0.000 1.137 353 Y CA 1.096 59.155 58.100 -0.069 0.000 1.181 353 Y CB -0.383 38.041 38.460 -0.059 0.000 0.989 353 Y HN 0.304 nan 8.280 nan 0.000 0.527 354 A N -0.026 122.758 122.820 -0.060 0.000 1.969 354 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 354 A C 2.045 179.524 177.584 -0.176 0.000 1.169 354 A CA 1.776 53.733 52.037 -0.132 0.000 0.635 354 A CB -0.600 18.335 19.000 -0.109 0.000 0.810 354 A HN 0.609 nan 8.150 nan 0.000 0.445 355 E N -0.564 119.545 120.200 -0.152 0.000 2.150 355 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 355 E C 2.165 178.674 176.600 -0.152 0.000 0.985 355 E CA 1.081 57.401 56.400 -0.133 0.000 0.814 355 E CB -0.100 29.538 29.700 -0.102 0.000 0.752 355 E HN 0.714 nan 8.360 nan 0.000 0.466 356 Q N 0.048 119.726 119.800 -0.204 0.000 2.245 356 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 356 Q C 2.142 177.975 176.000 -0.279 0.000 0.955 356 Q CA 0.494 56.160 55.803 -0.227 0.000 0.870 356 Q CB 0.179 28.768 28.738 -0.247 0.000 0.945 356 Q HN 0.304 nan 8.270 nan 0.000 0.461 357 L N 0.917 121.927 121.223 -0.354 0.000 2.093 357 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 357 L C 1.894 178.659 176.870 -0.176 0.000 1.085 357 L CA 1.205 55.864 54.840 -0.301 0.000 0.755 357 L CB -0.178 41.702 42.059 -0.297 0.000 0.904 357 L HN 0.178 nan 8.230 nan 0.000 0.435 358 K N -1.097 119.213 120.400 -0.150 0.000 2.522 358 K HA -0.014 4.306 4.320 -0.000 0.000 0.194 358 K C 1.133 177.679 176.600 -0.090 0.000 1.026 358 K CA 0.563 56.785 56.287 -0.107 0.000 1.119 358 K CB 0.326 32.767 32.500 -0.097 0.000 0.856 358 K HN 0.091 nan 8.250 nan 0.000 0.513 359 E N 0.157 120.298 120.200 -0.099 0.000 2.391 359 E HA 0.147 4.497 4.350 -0.000 0.000 0.206 359 E C 0.112 176.670 176.600 -0.070 0.000 0.851 359 E CA 0.083 56.437 56.400 -0.078 0.000 1.059 359 E CB 0.406 30.059 29.700 -0.078 0.000 1.065 359 E HN 0.274 nan 8.360 nan 0.000 0.512 360 N N -0.149 118.500 118.700 -0.085 0.000 2.460 360 N HA 0.477 5.217 4.740 -0.000 0.000 0.296 360 N C -0.006 175.467 175.510 -0.062 0.000 1.319 360 N CA 0.730 53.738 53.050 -0.070 0.000 0.945 360 N CB 0.431 38.869 38.487 -0.081 0.000 1.096 360 N HN 0.084 nan 8.380 nan 0.000 0.538 361 G N -0.286 108.482 108.800 -0.053 0.000 2.344 361 G HA2 0.080 4.040 3.960 -0.000 0.000 0.252 361 G HA3 0.080 4.040 3.960 -0.000 0.000 0.252 361 G C -1.196 173.678 174.900 -0.043 0.000 1.415 361 G CA -0.730 44.339 45.100 -0.051 0.000 1.224 361 G HN 0.308 nan 8.290 nan 0.000 0.616 362 V N 3.662 123.552 119.914 -0.040 0.000 2.532 362 V HA 0.551 4.670 4.120 -0.000 0.000 0.295 362 V C 0.933 176.977 176.094 -0.084 0.000 1.041 362 V CA -1.262 61.018 62.300 -0.033 0.000 0.926 362 V CB 1.722 33.544 31.823 -0.002 0.000 0.992 362 V HN 0.587 nan 8.190 nan 0.000 0.457 363 I N 3.417 123.904 120.570 -0.139 0.000 2.471 363 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 363 I C 0.355 176.209 176.117 -0.437 0.000 1.079 363 I CA 0.178 61.256 61.300 -0.369 0.000 1.398 363 I CB 0.061 37.689 38.000 -0.619 0.000 1.403 363 I HN 0.630 nan 8.210 nan 0.000 0.530 364 N N 5.953 124.447 118.700 -0.343 0.000 2.558 364 N HA 0.147 4.887 4.740 -0.000 0.000 0.233 364 N C 0.354 175.727 175.510 -0.228 0.000 1.038 364 N CA -0.236 52.700 53.050 -0.189 0.000 0.934 364 N CB 0.292 38.726 38.487 -0.087 0.000 1.175 364 N HN 0.287 nan 8.380 nan 0.000 0.512 365 Y N 0.603 120.902 120.300 -0.003 0.000 2.509 365 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 365 Y C 2.365 178.263 175.900 -0.003 0.000 1.133 365 Y CA 0.757 58.855 58.100 -0.003 0.000 1.283 365 Y CB -0.006 38.453 38.460 -0.003 0.000 1.001 365 Y HN 0.570 nan 8.280 nan 0.000 0.555 366 S N -1.262 114.506 115.700 0.113 0.000 2.453 366 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 366 S C 1.883 176.504 174.600 0.034 0.000 1.005 366 S CA 1.009 59.249 58.200 0.067 0.000 0.949 366 S CB -0.979 62.251 63.200 0.050 0.000 0.774 366 S HN 0.213 nan 8.310 nan 0.000 0.510 367 V N 1.526 121.447 119.914 0.013 0.000 2.307 367 V HA 0.041 4.161 4.120 -0.000 0.000 0.245 367 V C 1.207 177.303 176.094 0.004 0.000 1.045 367 V CA 0.910 63.208 62.300 -0.003 0.000 1.024 367 V CB -0.994 30.813 31.823 -0.027 0.000 0.651 367 V HN 0.377 nan 8.190 nan 0.000 0.449 368 L N 0.796 122.026 121.223 0.011 0.000 2.439 368 L HA 0.143 4.482 4.340 -0.000 0.000 0.269 368 L C 0.280 177.168 176.870 0.030 0.000 1.179 368 L CA 0.436 55.289 54.840 0.020 0.000 0.828 368 L CB -0.178 41.901 42.059 0.033 0.000 1.106 368 L HN 0.133 nan 8.230 nan 0.000 0.467 369 D N 2.491 122.905 120.400 0.022 0.000 3.032 369 D HA 0.235 4.875 4.640 -0.000 0.000 0.241 369 D C -0.373 175.942 176.300 0.024 0.000 1.196 369 D CA 0.052 54.064 54.000 0.020 0.000 0.927 369 D CB -0.293 40.515 40.800 0.013 0.000 1.129 369 D HN 0.250 nan 8.370 nan 0.000 0.458 370 L N 0.411 121.655 121.223 0.035 0.000 2.416 370 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 370 L C 1.467 178.351 176.870 0.022 0.000 1.161 370 L CA 0.068 54.929 54.840 0.035 0.000 0.845 370 L CB 0.867 42.959 42.059 0.055 0.000 1.119 370 L HN 0.159 nan 8.230 nan 0.000 0.464 371 T N 0.960 115.523 114.554 0.015 0.000 3.244 371 T HA 0.212 4.562 4.350 -0.000 0.000 0.186 371 T C 0.484 175.186 174.700 0.003 0.000 0.768 371 T CA 0.150 62.255 62.100 0.008 0.000 2.211 371 T CB -0.006 68.866 68.868 0.006 0.000 2.114 371 T HN 0.606 nan 8.240 nan 0.000 0.420 372 A N 1.940 124.760 122.820 -0.000 0.000 2.376 372 A HA 0.419 4.739 4.320 -0.000 0.000 0.298 372 A C -0.104 177.474 177.584 -0.010 0.000 1.271 372 A CA -0.233 51.801 52.037 -0.006 0.000 0.926 372 A CB -0.568 18.429 19.000 -0.005 0.000 1.141 372 A HN 0.548 nan 8.150 nan 0.000 0.539 373 E N 1.713 121.903 120.200 -0.018 0.000 2.194 373 E HA 0.240 4.590 4.350 -0.000 0.000 0.284 373 E C 0.243 176.818 176.600 -0.042 0.000 1.035 373 E CA -0.019 56.362 56.400 -0.032 0.000 0.836 373 E CB 0.562 30.232 29.700 -0.050 0.000 1.070 373 E HN 0.738 nan 8.360 nan 0.000 0.401 374 E N 4.166 124.343 120.200 -0.039 0.000 2.758 374 E HA 0.094 4.444 4.350 -0.000 0.000 0.215 374 E C 0.759 177.331 176.600 -0.045 0.000 0.985 374 E CA 0.088 56.465 56.400 -0.038 0.000 1.102 374 E CB 0.401 30.087 29.700 -0.023 0.000 1.042 374 E HN 0.650 nan 8.360 nan 0.000 0.480 375 L N 0.619 121.803 121.223 -0.065 0.000 2.201 375 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 375 L C 1.893 178.707 176.870 -0.092 0.000 1.105 375 L CA 1.076 55.874 54.840 -0.070 0.000 0.775 375 L CB -0.133 41.877 42.059 -0.082 0.000 0.913 375 L HN 0.143 nan 8.230 nan 0.000 0.440 376 E N 0.419 120.548 120.200 -0.118 0.000 2.204 376 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 376 E C 2.231 178.795 176.600 -0.061 0.000 0.990 376 E CA 1.026 57.362 56.400 -0.107 0.000 0.821 376 E CB -0.112 29.521 29.700 -0.110 0.000 0.750 376 E HN 0.536 nan 8.360 nan 0.000 0.477 377 A N 0.954 123.746 122.820 -0.048 0.000 2.021 377 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 377 A C 1.393 178.963 177.584 -0.022 0.000 1.163 377 A CA 0.163 52.181 52.037 -0.031 0.000 0.676 377 A CB -0.129 18.855 19.000 -0.026 0.000 0.818 377 A HN 0.031 nan 8.150 nan 0.000 0.453 378 I N 0.000 120.557 120.570 -0.022 0.000 2.984 378 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 378 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 378 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 378 I HN 0.000 nan 8.210 nan 0.000 0.494