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 1r9z_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALQTIINARL PGEEGLWQIH LQDGKISAID AQSGVMPITE NSLDAEQGLV DATA SEQUENCE IPPFVEPHIH LDTTQTAGQP NWNQSGTLFE GIERWAERKA LLTHDDVKQR DATA SEQUENCE AWQTLKWQIA NGIQHVRTHV DVSDATLTAL KAMLEVKQEV APWIDLQIVA DATA SEQUENCE FPQEGILSYP NGEALLEEAL RLGADVVGAI PHFEFTREYG VESLHKTFAL DATA SEQUENCE AQKYDRLIDV HCDEIDDEQS RFVETVAALA HHEGMGARVT ASHTTAMHSY DATA SEQUENCE NGAYTSRLFR LLKMSGINFV ANPLVNIHLQ GRFDTYPKRR GITRVKEMLE DATA SEQUENCE SGINVCFGHD SVFDPWYPLG TANMLQVLHM GLHVCQLMGY GQINDGLNLI DATA SEQUENCE THHSARTLNL QDYGIAAGNS ANLIILPAEN GFDALRRQVP VRYSVRGGKV DATA SEQUENCE IASTQPAQTT VYLEQPEAID YKR 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.579 177.584 -0.008 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 5 L N 1.738 122.951 121.223 -0.016 0.000 2.540 5 L HA 0.065 4.405 4.340 0.000 0.000 0.276 5 L C 1.337 178.200 176.870 -0.012 0.000 1.212 5 L CA 0.438 55.263 54.840 -0.026 0.000 0.893 5 L CB 0.483 42.515 42.059 -0.045 0.000 1.138 5 L HN 0.940 nan 8.230 nan 0.000 0.491 6 Q N 1.117 120.913 119.800 -0.007 0.000 2.353 6 Q HA 0.190 4.530 4.340 0.000 0.000 0.240 6 Q C -0.392 175.620 176.000 0.020 0.000 0.868 6 Q CA 0.325 56.138 55.803 0.017 0.000 0.944 6 Q CB 1.254 30.010 28.738 0.030 0.000 1.104 6 Q HN 0.744 nan 8.270 nan 0.000 0.531 7 T N 0.479 115.021 114.554 -0.019 0.000 2.932 7 T HA 0.415 4.765 4.350 0.000 0.000 0.318 7 T C -1.197 173.452 174.700 -0.086 0.000 1.265 7 T CA -0.614 61.446 62.100 -0.068 0.000 1.036 7 T CB 1.967 70.787 68.868 -0.079 0.000 1.209 7 T HN -0.068 nan 8.240 nan 0.000 0.484 8 I N 3.593 124.099 120.570 -0.107 0.000 2.362 8 I HA 0.523 4.693 4.170 0.000 0.000 0.289 8 I C 0.201 176.271 176.117 -0.078 0.000 0.994 8 I CA -0.941 60.310 61.300 -0.082 0.000 1.158 8 I CB 0.946 38.908 38.000 -0.062 0.000 1.315 8 I HN 0.696 nan 8.210 nan 0.000 0.451 9 I N 3.548 124.086 120.570 -0.053 0.000 2.910 9 I HA 0.591 4.761 4.170 0.000 0.000 0.310 9 I C 0.194 176.312 176.117 0.001 0.000 1.043 9 I CA -0.707 60.572 61.300 -0.035 0.000 1.053 9 I CB 1.651 39.630 38.000 -0.035 0.000 1.242 9 I HN 0.477 nan 8.210 nan 0.000 0.452 10 N N 1.375 120.082 118.700 0.012 0.000 2.725 10 N HA -0.178 4.562 4.740 0.000 0.000 0.251 10 N C -0.426 175.123 175.510 0.066 0.000 1.031 10 N CA 1.051 54.120 53.050 0.031 0.000 0.720 10 N CB -1.206 37.295 38.487 0.024 0.000 0.930 10 N HN 0.901 nan 8.380 nan 0.000 0.543 11 A N 0.449 123.329 122.820 0.101 0.000 2.301 11 A HA 0.650 4.970 4.320 0.000 0.000 0.312 11 A C 0.603 178.312 177.584 0.209 0.000 1.182 11 A CA -0.532 51.580 52.037 0.126 0.000 0.826 11 A CB 1.168 20.230 19.000 0.103 0.000 1.134 11 A HN 0.266 nan 8.150 nan 0.000 0.501 12 R N 0.936 121.529 120.500 0.156 0.000 2.486 12 R HA 0.676 5.016 4.340 0.000 0.000 0.286 12 R C -1.194 175.158 176.300 0.087 0.000 0.999 12 R CA -0.435 55.772 56.100 0.178 0.000 0.993 12 R CB 1.256 31.635 30.300 0.131 0.000 1.084 12 R HN 0.667 nan 8.270 nan 0.000 0.487 13 L N 2.929 124.168 121.223 0.027 0.000 2.386 13 L HA 0.465 4.805 4.340 0.000 0.000 0.271 13 L C -2.313 174.525 176.870 -0.054 0.000 0.993 13 L CA -2.552 52.227 54.840 -0.102 0.000 0.819 13 L CB 2.218 44.059 42.059 -0.363 0.000 1.294 13 L HN 0.300 nan 8.230 nan 0.000 0.414 14 P HA 0.076 nan 4.420 nan 0.000 0.265 14 P C 0.782 178.066 177.300 -0.026 0.000 1.193 14 P CA 0.682 63.780 63.100 -0.003 0.000 0.765 14 P CB 0.735 32.444 31.700 0.015 0.000 0.823 15 G N 1.069 109.872 108.800 0.005 0.000 2.189 15 G HA2 -0.216 3.744 3.960 0.000 0.000 0.267 15 G HA3 -0.216 3.744 3.960 0.000 0.000 0.267 15 G C 0.122 175.028 174.900 0.010 0.000 0.975 15 G CA -0.022 45.080 45.100 0.004 0.000 0.644 15 G HN 0.533 nan 8.290 nan 0.000 0.537 16 E N 0.507 120.714 120.200 0.013 0.000 2.221 16 E HA 0.512 4.862 4.350 0.000 0.000 0.268 16 E C -0.007 176.719 176.600 0.209 0.000 0.933 16 E CA -0.682 55.765 56.400 0.078 0.000 0.809 16 E CB 1.278 30.921 29.700 -0.095 0.000 1.190 16 E HN 0.360 nan 8.360 nan 0.000 0.406 17 E N 0.264 120.635 120.200 0.285 0.000 2.318 17 E HA 0.470 4.820 4.350 0.000 0.000 0.265 17 E C 0.662 177.448 176.600 0.310 0.000 1.069 17 E CA -0.165 56.375 56.400 0.234 0.000 0.893 17 E CB 1.179 30.971 29.700 0.153 0.000 1.076 17 E HN 0.710 nan 8.360 nan 0.000 0.414 18 G N 0.885 109.783 108.800 0.164 0.000 2.645 18 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 18 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 18 G C -0.571 174.387 174.900 0.095 0.000 1.322 18 G CA -0.258 44.876 45.100 0.056 0.000 0.898 18 G HN 0.388 nan 8.290 nan 0.000 0.573 19 L N -1.232 119.914 121.223 -0.129 0.000 2.330 19 L HA 0.829 5.169 4.340 0.000 0.000 0.271 19 L C -0.479 176.154 176.870 -0.395 0.000 1.013 19 L CA -0.807 53.998 54.840 -0.058 0.000 0.816 19 L CB 1.907 43.940 42.059 -0.043 0.000 1.287 19 L HN 0.660 nan 8.230 nan 0.000 0.435 20 W N 0.427 121.722 121.300 -0.009 0.000 3.033 20 W HA 0.549 5.209 4.660 0.000 0.000 0.336 20 W C -0.580 175.909 176.519 -0.050 0.000 1.173 20 W CA -0.442 56.892 57.345 -0.019 0.000 1.185 20 W CB 1.568 31.020 29.460 -0.013 0.000 1.425 20 W HN 0.290 nan 8.180 nan 0.000 0.536 21 Q N 2.185 122.064 119.800 0.132 0.000 2.316 21 Q HA 0.665 5.005 4.340 0.000 0.000 0.264 21 Q C -1.241 174.690 176.000 -0.115 0.000 0.987 21 Q CA -0.483 55.283 55.803 -0.060 0.000 0.852 21 Q CB 1.240 29.886 28.738 -0.152 0.000 1.287 21 Q HN 0.570 nan 8.270 nan 0.000 0.448 22 I N 4.192 124.659 120.570 -0.173 0.000 2.354 22 I HA 0.269 4.439 4.170 0.000 0.000 0.286 22 I C -0.808 175.181 176.117 -0.214 0.000 1.007 22 I CA -0.761 60.467 61.300 -0.120 0.000 1.167 22 I CB 1.023 38.995 38.000 -0.046 0.000 1.320 22 I HN 0.672 nan 8.210 nan 0.000 0.458 23 H N 6.208 125.296 119.070 0.029 0.000 2.580 23 H HA 0.533 5.089 4.556 0.000 0.000 0.322 23 H C -0.558 174.774 175.328 0.006 0.000 1.082 23 H CA -0.193 55.865 56.048 0.015 0.000 1.383 23 H CB 0.928 30.701 29.762 0.018 0.000 1.450 23 H HN 0.390 nan 8.280 nan 0.000 0.505 24 L N 2.755 124.037 121.223 0.098 0.000 2.346 24 L HA 0.521 4.861 4.340 0.000 0.000 0.274 24 L C -0.418 176.480 176.870 0.046 0.000 1.007 24 L CA -0.700 54.169 54.840 0.049 0.000 0.818 24 L CB 1.795 43.862 42.059 0.013 0.000 1.284 24 L HN 0.590 nan 8.230 nan 0.000 0.424 25 Q N 2.018 121.836 119.800 0.030 0.000 2.313 25 Q HA 0.177 4.517 4.340 0.000 0.000 0.260 25 Q C -1.423 174.583 176.000 0.010 0.000 0.972 25 Q CA -0.511 55.304 55.803 0.020 0.000 0.886 25 Q CB 1.729 30.480 28.738 0.021 0.000 1.373 25 Q HN 0.699 nan 8.270 nan 0.000 0.416 26 D N 3.132 123.535 120.400 0.005 0.000 2.708 26 D HA -0.220 4.420 4.640 0.000 0.000 0.236 26 D C 0.647 176.945 176.300 -0.004 0.000 1.146 26 D CA 1.845 55.844 54.000 -0.000 0.000 0.662 26 D CB -1.218 39.582 40.800 -0.000 0.000 1.059 26 D HN 1.155 nan 8.370 nan 0.000 0.428 27 G N -0.688 108.109 108.800 -0.005 0.000 2.184 27 G HA2 -0.367 3.593 3.960 0.000 0.000 0.264 27 G HA3 -0.367 3.593 3.960 0.000 0.000 0.264 27 G C 0.350 175.246 174.900 -0.008 0.000 0.975 27 G CA 1.095 46.190 45.100 -0.010 0.000 0.642 27 G HN 0.532 nan 8.290 nan 0.000 0.536 28 K N -0.787 119.612 120.400 -0.001 0.000 2.352 28 K HA 0.721 5.041 4.320 0.000 0.000 0.240 28 K C -0.066 176.538 176.600 0.007 0.000 1.017 28 K CA -1.178 55.109 56.287 0.001 0.000 0.851 28 K CB 1.767 34.269 32.500 0.003 0.000 1.261 28 K HN 0.089 nan 8.250 nan 0.000 0.451 29 I N 2.110 122.684 120.570 0.007 0.000 2.337 29 I HA -0.040 4.130 4.170 0.000 0.000 0.291 29 I C 1.277 177.414 176.117 0.034 0.000 1.046 29 I CA 0.132 61.444 61.300 0.019 0.000 1.324 29 I CB 1.232 39.234 38.000 0.004 0.000 1.409 29 I HN 0.763 nan 8.210 nan 0.000 0.494 30 S N 4.805 120.539 115.700 0.058 0.000 2.421 30 S HA 0.389 4.859 4.470 0.000 0.000 0.224 30 S C 0.661 175.301 174.600 0.065 0.000 1.035 30 S CA 0.207 58.439 58.200 0.053 0.000 0.953 30 S CB 0.375 63.604 63.200 0.049 0.000 0.810 30 S HN 0.727 nan 8.310 nan 0.000 0.497 31 A N 0.085 122.979 122.820 0.122 0.000 2.597 31 A HA 0.720 5.040 4.320 0.000 0.000 0.292 31 A C -1.769 175.953 177.584 0.231 0.000 1.057 31 A CA -0.863 51.263 52.037 0.148 0.000 0.674 31 A CB 0.697 19.761 19.000 0.106 0.000 1.278 31 A HN 0.331 nan 8.150 nan 0.000 0.416 32 I N 1.796 122.486 120.570 0.199 0.000 2.447 32 I HA 0.404 4.574 4.170 0.000 0.000 0.287 32 I C -1.371 174.930 176.117 0.307 0.000 1.023 32 I CA -0.431 61.001 61.300 0.219 0.000 1.083 32 I CB 2.103 40.179 38.000 0.128 0.000 1.245 32 I HN 0.512 nan 8.210 nan 0.000 0.434 33 D N 5.291 125.891 120.400 0.332 0.000 2.619 33 D HA 0.530 5.170 4.640 0.000 0.000 0.241 33 D C -0.370 176.006 176.300 0.127 0.000 1.087 33 D CA -0.384 53.773 54.000 0.262 0.000 0.851 33 D CB 2.594 43.527 40.800 0.221 0.000 1.474 33 D HN 0.512 nan 8.370 nan 0.000 0.478 34 A N 1.913 124.621 122.820 -0.186 0.000 2.407 34 A HA 0.334 4.655 4.320 0.000 0.000 0.248 34 A C 0.081 177.407 177.584 -0.431 0.000 1.082 34 A CA -0.178 51.366 52.037 -0.822 0.000 0.785 34 A CB 0.438 18.790 19.000 -1.080 0.000 1.020 34 A HN 0.480 nan 8.150 nan 0.000 0.489 35 Q N 0.259 119.780 119.800 -0.466 0.000 2.257 35 Q HA 0.447 4.787 4.340 0.000 0.000 0.262 35 Q C 0.539 176.395 176.000 -0.241 0.000 0.997 35 Q CA -0.082 55.573 55.803 -0.247 0.000 0.873 35 Q CB 1.687 30.321 28.738 -0.173 0.000 1.312 35 Q HN 0.846 nan 8.270 nan 0.000 0.450 36 S N -0.798 114.812 115.700 -0.149 0.000 2.540 36 S HA 0.409 4.879 4.470 0.000 0.000 0.218 36 S C 0.512 175.061 174.600 -0.085 0.000 0.977 36 S CA 0.099 58.227 58.200 -0.119 0.000 0.918 36 S CB 0.547 63.696 63.200 -0.086 0.000 0.806 36 S HN 0.720 nan 8.310 nan 0.000 0.496 37 G N 0.311 109.063 108.800 -0.079 0.000 2.554 37 G HA2 0.483 4.443 3.960 0.000 0.000 0.306 37 G HA3 0.483 4.443 3.960 0.000 0.000 0.306 37 G C -1.608 173.266 174.900 -0.044 0.000 1.320 37 G CA -0.597 44.472 45.100 -0.052 0.000 0.800 37 G HN 0.166 nan 8.290 nan 0.000 0.481 38 V N 2.060 121.958 119.914 -0.026 0.000 2.530 38 V HA 0.352 4.472 4.120 0.000 0.000 0.282 38 V C 0.453 176.538 176.094 -0.015 0.000 1.048 38 V CA -0.226 62.064 62.300 -0.016 0.000 0.997 38 V CB 1.186 33.006 31.823 -0.004 0.000 0.987 38 V HN 0.562 nan 8.190 nan 0.000 0.477 39 M N 7.299 126.890 119.600 -0.014 0.000 2.274 39 M HA 0.412 4.892 4.480 0.000 0.000 0.344 39 M C -2.209 174.089 176.300 -0.005 0.000 1.161 39 M CA -2.117 53.177 55.300 -0.011 0.000 1.126 39 M CB 1.279 33.870 32.600 -0.014 0.000 1.522 39 M HN 0.387 nan 8.290 nan 0.000 0.461 40 P HA 0.264 nan 4.420 nan 0.000 0.278 40 P C -0.525 176.775 177.300 0.000 0.000 1.238 40 P CA -0.550 62.550 63.100 0.001 0.000 0.794 40 P CB 1.013 32.714 31.700 0.002 0.000 0.955 41 I N 1.390 121.961 120.570 0.002 0.000 2.945 41 I HA 0.448 4.618 4.170 0.000 0.000 0.292 41 I C 0.326 176.443 176.117 0.000 0.000 1.093 41 I CA 0.849 62.149 61.300 -0.000 0.000 1.336 41 I CB 0.865 38.867 38.000 0.004 0.000 1.435 41 I HN 0.550 nan 8.210 nan 0.000 0.593 42 T N 2.990 117.542 114.554 -0.003 0.000 2.686 42 T HA 0.328 4.678 4.350 0.000 0.000 0.308 42 T C -1.576 173.121 174.700 -0.004 0.000 1.667 42 T CA -0.737 61.363 62.100 -0.001 0.000 0.987 42 T CB 0.494 69.363 68.868 0.002 0.000 1.652 42 T HN 0.559 nan 8.240 nan 0.000 0.496 43 E N 2.815 123.014 120.200 -0.001 0.000 2.452 43 E HA 0.281 4.631 4.350 0.000 0.000 0.261 43 E C 0.679 177.276 176.600 -0.006 0.000 0.987 43 E CA 0.559 56.958 56.400 -0.003 0.000 0.926 43 E CB 0.004 29.705 29.700 0.001 0.000 0.934 43 E HN 0.595 nan 8.360 nan 0.000 0.452 44 N N 0.249 118.941 118.700 -0.013 0.000 2.948 44 N HA -0.169 4.571 4.740 0.000 0.000 0.239 44 N C -0.939 174.555 175.510 -0.027 0.000 0.954 44 N CA 1.014 54.054 53.050 -0.017 0.000 0.941 44 N CB -1.197 37.287 38.487 -0.005 0.000 1.101 44 N HN 0.309 nan 8.380 nan 0.000 0.579 45 S N 0.584 116.263 115.700 -0.034 0.000 2.454 45 S HA 0.574 5.044 4.470 0.000 0.000 0.306 45 S C -0.246 174.309 174.600 -0.075 0.000 1.100 45 S CA -0.635 57.537 58.200 -0.046 0.000 1.087 45 S CB 2.271 65.453 63.200 -0.031 0.000 1.019 45 S HN 0.259 nan 8.310 nan 0.000 0.480 46 L N 3.770 124.929 121.223 -0.107 0.000 2.265 46 L HA 0.483 4.823 4.340 0.000 0.000 0.289 46 L C -0.600 176.202 176.870 -0.113 0.000 1.033 46 L CA -0.328 54.407 54.840 -0.175 0.000 0.814 46 L CB 0.940 42.844 42.059 -0.260 0.000 1.203 46 L HN 0.460 nan 8.230 nan 0.000 0.423 47 D N 3.867 124.223 120.400 -0.074 0.000 2.339 47 D HA 0.307 4.947 4.640 0.000 0.000 0.241 47 D C 0.771 177.093 176.300 0.036 0.000 1.183 47 D CA 0.281 54.276 54.000 -0.009 0.000 0.859 47 D CB 1.859 42.668 40.800 0.015 0.000 1.067 47 D HN 0.696 nan 8.370 nan 0.000 0.484 48 A N 3.884 126.727 122.820 0.038 0.000 2.168 48 A HA -0.035 4.285 4.320 0.000 0.000 0.215 48 A C 0.839 178.474 177.584 0.084 0.000 1.152 48 A CA 0.433 52.515 52.037 0.076 0.000 0.716 48 A CB -0.469 18.567 19.000 0.059 0.000 0.794 48 A HN 0.805 nan 8.150 nan 0.000 0.465 49 E N -1.013 119.227 120.200 0.066 0.000 2.360 49 E HA -0.309 4.041 4.350 0.000 0.000 0.238 49 E C -0.236 176.400 176.600 0.060 0.000 1.186 49 E CA 0.542 56.978 56.400 0.061 0.000 0.719 49 E CB -2.002 27.740 29.700 0.071 0.000 1.236 49 E HN 0.793 nan 8.360 nan 0.000 0.386 50 Q N -3.696 116.140 119.800 0.061 0.000 2.489 50 Q HA -0.209 4.131 4.340 0.000 0.000 0.259 50 Q C 0.555 176.600 176.000 0.076 0.000 0.934 50 Q CA 0.880 56.723 55.803 0.067 0.000 1.131 50 Q CB -1.690 27.082 28.738 0.057 0.000 1.472 50 Q HN 0.561 nan 8.270 nan 0.000 0.560 51 G N 0.133 108.979 108.800 0.076 0.000 2.547 51 G HA2 0.535 4.495 3.960 0.000 0.000 0.291 51 G HA3 0.535 4.495 3.960 0.000 0.000 0.291 51 G C -0.645 174.299 174.900 0.074 0.000 1.211 51 G CA -0.715 44.431 45.100 0.077 0.000 0.950 51 G HN 0.056 nan 8.290 nan 0.000 0.504 52 L N 0.284 121.546 121.223 0.065 0.000 2.292 52 L HA 0.526 4.866 4.340 0.000 0.000 0.284 52 L C -0.186 176.695 176.870 0.019 0.000 1.065 52 L CA -0.225 54.645 54.840 0.050 0.000 0.806 52 L CB 1.633 43.724 42.059 0.053 0.000 1.175 52 L HN 0.161 nan 8.230 nan 0.000 0.431 53 V N 6.765 126.681 119.914 0.003 0.000 2.417 53 V HA 0.552 4.672 4.120 0.000 0.000 0.291 53 V C 0.064 176.116 176.094 -0.069 0.000 1.024 53 V CA -0.443 61.839 62.300 -0.031 0.000 0.861 53 V CB 1.286 33.097 31.823 -0.019 0.000 0.985 53 V HN 0.734 nan 8.190 nan 0.000 0.436 54 I N 3.009 123.508 120.570 -0.119 0.000 3.095 54 I HA 0.751 4.921 4.170 0.000 0.000 0.310 54 I C -2.798 173.178 176.117 -0.234 0.000 1.196 54 I CA -2.712 58.495 61.300 -0.155 0.000 0.985 54 I CB 2.674 40.572 38.000 -0.170 0.000 1.250 54 I HN 0.337 nan 8.210 nan 0.000 0.446 55 P HA 0.295 nan 4.420 nan 0.000 0.273 55 P C -2.689 174.411 177.300 -0.333 0.000 1.250 55 P CA -1.330 61.482 63.100 -0.479 0.000 0.793 55 P CB -0.593 30.490 31.700 -1.029 0.000 1.011 56 P HA 0.062 nan 4.420 nan 0.000 0.268 56 P C -0.124 177.256 177.300 0.134 0.000 1.208 56 P CA 0.468 63.553 63.100 -0.025 0.000 0.777 56 P CB 0.051 31.822 31.700 0.118 0.000 0.875 57 F N 0.276 120.311 119.950 0.143 0.000 2.490 57 F HA 0.194 4.721 4.527 -0.000 0.000 0.336 57 F C 0.809 176.710 175.800 0.168 0.000 1.178 57 F CA -0.019 58.062 58.000 0.134 0.000 1.301 57 F CB 0.448 39.508 39.000 0.100 0.000 1.175 57 F HN -0.021 nan 8.300 nan 0.000 0.593 58 V N 1.256 121.378 119.914 0.347 0.000 2.735 58 V HA 0.282 4.402 4.120 0.000 0.000 0.310 58 V C -0.866 175.317 176.094 0.148 0.000 1.061 58 V CA -0.803 61.625 62.300 0.213 0.000 0.913 58 V CB 1.909 33.779 31.823 0.079 0.000 1.005 58 V HN 0.590 nan 8.190 nan 0.000 0.428 59 E N 6.865 127.135 120.200 0.117 0.000 2.121 59 E HA 0.420 4.770 4.350 0.000 0.000 0.255 59 E C -2.010 174.623 176.600 0.056 0.000 0.906 59 E CA -2.265 54.188 56.400 0.089 0.000 0.745 59 E CB 1.713 31.460 29.700 0.077 0.000 1.155 59 E HN 0.341 nan 8.360 nan 0.000 0.424 60 P HA -0.012 nan 4.420 nan 0.000 0.236 60 P C -0.652 176.684 177.300 0.059 0.000 1.177 60 P CA 0.481 63.597 63.100 0.027 0.000 0.773 60 P CB 0.112 31.828 31.700 0.027 0.000 0.878 61 H N -1.209 117.842 119.070 -0.031 0.000 3.287 61 H HA 0.584 5.140 4.556 0.000 0.000 0.329 61 H C -1.513 173.799 175.328 -0.028 0.000 1.130 61 H CA -0.536 55.490 56.048 -0.035 0.000 1.593 61 H CB 0.602 30.287 29.762 -0.127 0.000 1.916 61 H HN -0.120 nan 8.280 nan 0.000 0.503 62 I N 3.312 123.918 120.570 0.059 0.000 2.994 62 I HA 0.304 4.474 4.170 0.000 0.000 0.306 62 I C -1.137 174.906 176.117 -0.123 0.000 1.195 62 I CA -0.738 60.607 61.300 0.075 0.000 1.001 62 I CB 2.066 40.089 38.000 0.038 0.000 1.244 62 I HN 0.705 nan 8.210 nan 0.000 0.437 63 H N 7.901 126.986 119.070 0.024 0.000 2.643 63 H HA 0.331 4.887 4.556 0.000 0.000 0.259 63 H C 0.441 175.747 175.328 -0.036 0.000 1.298 63 H CA -0.262 55.767 56.048 -0.032 0.000 1.301 63 H CB 1.298 31.003 29.762 -0.095 0.000 1.422 63 H HN 0.516 nan 8.280 nan 0.000 0.521 64 L N 1.122 122.344 121.223 -0.001 0.000 2.376 64 L HA -0.136 4.204 4.340 0.000 0.000 0.219 64 L C 1.850 178.724 176.870 0.007 0.000 1.133 64 L CA 0.702 55.529 54.840 -0.021 0.000 0.816 64 L CB -0.047 41.963 42.059 -0.082 0.000 0.933 64 L HN 0.504 nan 8.230 nan 0.000 0.449 65 D N -1.412 119.004 120.400 0.027 0.000 2.269 65 D HA -0.152 4.488 4.640 0.000 0.000 0.208 65 D C 1.720 178.093 176.300 0.123 0.000 0.963 65 D CA 1.509 55.545 54.000 0.061 0.000 0.864 65 D CB -0.366 40.467 40.800 0.055 0.000 0.936 65 D HN 0.320 nan 8.370 nan 0.000 0.505 66 T N -4.173 110.412 114.554 0.051 0.000 3.023 66 T HA 0.103 4.453 4.350 0.000 0.000 0.253 66 T C 0.946 175.762 174.700 0.194 0.000 1.038 66 T CA -0.227 61.908 62.100 0.059 0.000 0.962 66 T CB -0.283 68.408 68.868 -0.295 0.000 1.018 66 T HN 0.030 nan 8.240 nan 0.000 0.521 67 T N 2.487 117.117 114.554 0.127 0.000 2.932 67 T HA 0.109 4.459 4.350 0.000 0.000 0.312 67 T C 0.401 175.136 174.700 0.058 0.000 1.071 67 T CA 0.379 62.542 62.100 0.106 0.000 1.128 67 T CB -0.057 68.828 68.868 0.029 0.000 0.984 67 T HN 0.470 nan 8.240 nan 0.000 0.549 68 Q N 0.537 120.356 119.800 0.031 0.000 2.465 68 Q HA -0.163 4.178 4.340 0.000 0.000 0.248 68 Q C 0.994 176.846 176.000 -0.246 0.000 0.819 68 Q CA 1.583 57.296 55.803 -0.150 0.000 1.219 68 Q CB -2.730 25.917 28.738 -0.151 0.000 1.472 68 Q HN 1.039 nan 8.270 nan 0.000 0.630 69 T N -3.522 110.976 114.554 -0.094 0.000 3.069 69 T HA 0.564 4.914 4.350 0.000 0.000 0.252 69 T C 0.797 175.373 174.700 -0.207 0.000 1.053 69 T CA 0.384 62.427 62.100 -0.095 0.000 0.964 69 T CB 0.383 69.357 68.868 0.176 0.000 1.005 69 T HN 0.501 nan 8.240 nan 0.000 0.532 70 A N 0.806 123.467 122.820 -0.265 0.000 2.540 70 A HA 0.515 4.835 4.320 0.000 0.000 0.239 70 A C 1.727 178.830 177.584 -0.802 0.000 1.061 70 A CA 0.340 52.222 52.037 -0.258 0.000 0.758 70 A CB -1.078 18.011 19.000 0.149 0.000 0.991 70 A HN 1.508 nan 8.150 nan 0.000 0.502 71 G N 1.233 109.431 108.800 -1.003 0.000 2.162 71 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 71 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 71 G C 0.032 174.385 174.900 -0.911 0.000 0.976 71 G CA 0.660 44.701 45.100 -1.765 0.000 0.655 71 G HN 1.009 nan 8.290 nan 0.000 0.533 72 Q N -0.058 119.412 119.800 -0.550 0.000 2.357 72 Q HA 0.395 4.735 4.340 0.000 0.000 0.266 72 Q C -1.728 174.105 176.000 -0.279 0.000 1.021 72 Q CA -1.852 53.732 55.803 -0.365 0.000 0.784 72 Q CB 2.666 31.218 28.738 -0.309 0.000 1.243 72 Q HN 0.261 nan 8.270 nan 0.000 0.465 73 P HA -0.011 nan 4.420 nan 0.000 0.245 73 P C -0.473 176.694 177.300 -0.222 0.000 1.203 73 P CA 0.514 63.487 63.100 -0.211 0.000 0.792 73 P CB 0.740 32.351 31.700 -0.149 0.000 0.997 74 N N -0.535 118.031 118.700 -0.224 0.000 2.312 74 N HA 0.198 4.938 4.740 0.000 0.000 0.296 74 N C -0.929 174.465 175.510 -0.193 0.000 1.193 74 N CA -0.409 52.544 53.050 -0.161 0.000 0.773 74 N CB 0.915 39.371 38.487 -0.052 0.000 1.435 74 N HN -0.063 nan 8.380 nan 0.000 0.484 75 W N 0.319 121.603 121.300 -0.025 0.000 2.313 75 W HA 0.293 4.953 4.660 0.000 0.000 0.328 75 W C 1.022 177.525 176.519 -0.027 0.000 1.197 75 W CA -0.447 56.887 57.345 -0.019 0.000 1.235 75 W CB 0.478 29.936 29.460 -0.003 0.000 1.158 75 W HN 0.324 nan 8.180 nan 0.000 0.578 76 N N 2.324 121.180 118.700 0.260 0.000 2.402 76 N HA -0.016 4.724 4.740 0.000 0.000 0.252 76 N C 0.679 176.269 175.510 0.133 0.000 1.118 76 N CA 0.305 53.430 53.050 0.125 0.000 0.945 76 N CB 0.865 39.393 38.487 0.068 0.000 1.147 76 N HN 0.449 nan 8.380 nan 0.000 0.495 77 Q N 1.417 121.278 119.800 0.101 0.000 2.250 77 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 77 Q C 1.519 177.544 176.000 0.042 0.000 0.941 77 Q CA 0.898 56.739 55.803 0.063 0.000 0.872 77 Q CB -0.019 28.753 28.738 0.058 0.000 0.965 77 Q HN 0.786 nan 8.270 nan 0.000 0.480 78 S N -1.113 114.619 115.700 0.054 0.000 2.446 78 S HA 0.129 4.599 4.470 0.000 0.000 0.225 78 S C 1.590 176.225 174.600 0.059 0.000 1.016 78 S CA 0.873 59.103 58.200 0.049 0.000 0.943 78 S CB 0.191 63.428 63.200 0.061 0.000 0.786 78 S HN 0.436 nan 8.310 nan 0.000 0.508 79 G N 1.468 110.314 108.800 0.076 0.000 2.179 79 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 79 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 79 G C 0.307 175.308 174.900 0.168 0.000 0.977 79 G CA 0.561 45.739 45.100 0.131 0.000 0.641 79 G HN 1.233 nan 8.290 nan 0.000 0.533 80 T N -1.594 113.013 114.554 0.089 0.000 2.828 80 T HA 0.558 4.908 4.350 0.000 0.000 0.290 80 T C 1.638 176.367 174.700 0.048 0.000 1.019 80 T CA 0.188 62.322 62.100 0.055 0.000 1.031 80 T CB 1.679 70.590 68.868 0.071 0.000 1.001 80 T HN 0.940 nan 8.240 nan 0.000 0.531 81 L N 1.165 122.421 121.223 0.055 0.000 2.017 81 L HA 0.089 4.429 4.340 0.000 0.000 0.208 81 L C 2.157 179.096 176.870 0.114 0.000 1.073 81 L CA 1.677 56.579 54.840 0.102 0.000 0.745 81 L CB -1.288 40.880 42.059 0.181 0.000 0.894 81 L HN 0.801 nan 8.230 nan 0.000 0.432 82 F N 0.871 120.844 119.950 0.039 0.000 2.065 82 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 82 F C 2.574 178.379 175.800 0.009 0.000 1.112 82 F CA 2.330 60.362 58.000 0.054 0.000 1.212 82 F CB -0.402 38.633 39.000 0.060 0.000 0.975 82 F HN 0.381 nan 8.300 nan 0.000 0.476 83 E N -0.431 119.802 120.200 0.055 0.000 2.150 83 E HA -0.104 4.246 4.350 0.000 0.000 0.193 83 E C 2.453 178.938 176.600 -0.191 0.000 0.985 83 E CA 0.957 57.313 56.400 -0.074 0.000 0.814 83 E CB -0.650 29.079 29.700 0.048 0.000 0.752 83 E HN 0.530 nan 8.360 nan 0.000 0.466 84 G N 1.367 110.016 108.800 -0.252 0.000 2.418 84 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 84 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 84 G C 1.570 176.114 174.900 -0.593 0.000 1.158 84 G CA 0.884 45.661 45.100 -0.538 0.000 0.771 84 G HN 0.257 nan 8.290 nan 0.000 0.545 85 I N 0.500 120.851 120.570 -0.365 0.000 2.226 85 I HA -0.160 4.010 4.170 0.000 0.000 0.245 85 I C 2.757 178.819 176.117 -0.093 0.000 1.100 85 I CA 1.255 62.488 61.300 -0.111 0.000 1.374 85 I CB -0.252 37.745 38.000 -0.004 0.000 1.057 85 I HN 0.272 nan 8.210 nan 0.000 0.413 86 E N 0.371 120.436 120.200 -0.225 0.000 2.106 86 E HA -0.166 4.184 4.350 0.000 0.000 0.192 86 E C 2.334 178.868 176.600 -0.110 0.000 0.984 86 E CA 0.685 56.977 56.400 -0.180 0.000 0.806 86 E CB 0.001 29.549 29.700 -0.254 0.000 0.750 86 E HN 0.345 nan 8.360 nan 0.000 0.458 87 R N 0.485 120.909 120.500 -0.127 0.000 2.092 87 R HA -0.117 4.223 4.340 0.000 0.000 0.231 87 R C 1.997 178.255 176.300 -0.070 0.000 1.119 87 R CA 0.787 56.824 56.100 -0.106 0.000 0.970 87 R CB -0.656 29.572 30.300 -0.120 0.000 0.864 87 R HN 0.482 nan 8.270 nan 0.000 0.440 88 W N 1.534 122.696 121.300 -0.229 0.000 2.381 88 W HA -0.132 4.528 4.660 -0.000 0.000 0.301 88 W C 1.709 178.193 176.519 -0.058 0.000 1.205 88 W CA 1.537 58.806 57.345 -0.127 0.000 1.285 88 W CB -0.111 29.317 29.460 -0.054 0.000 1.133 88 W HN 0.085 nan 8.180 nan 0.000 0.521 89 A N 0.981 123.808 122.820 0.012 0.000 1.972 89 A HA -0.240 4.080 4.320 0.000 0.000 0.219 89 A C 1.726 179.218 177.584 -0.153 0.000 1.169 89 A CA 1.845 53.845 52.037 -0.063 0.000 0.635 89 A CB -0.879 18.129 19.000 0.013 0.000 0.810 89 A HN 0.515 nan 8.150 nan 0.000 0.446 90 E N -1.091 119.019 120.200 -0.150 0.000 2.418 90 E HA -0.088 4.262 4.350 0.000 0.000 0.197 90 E C 1.897 178.374 176.600 -0.205 0.000 1.026 90 E CA 0.492 56.803 56.400 -0.148 0.000 0.862 90 E CB -0.040 29.588 29.700 -0.121 0.000 0.799 90 E HN 0.579 nan 8.360 nan 0.000 0.518 91 R N 1.075 121.386 120.500 -0.315 0.000 2.362 91 R HA 0.057 4.397 4.340 0.000 0.000 0.227 91 R C 1.810 177.865 176.300 -0.408 0.000 0.905 91 R CA 0.003 55.877 56.100 -0.376 0.000 1.067 91 R CB 0.230 30.235 30.300 -0.491 0.000 1.078 91 R HN -0.082 nan 8.270 nan 0.000 0.516 92 K N 0.493 120.669 120.400 -0.374 0.000 2.144 92 K HA -0.194 4.126 4.320 0.000 0.000 0.209 92 K C 1.633 178.118 176.600 -0.191 0.000 1.047 92 K CA 1.825 57.939 56.287 -0.288 0.000 0.927 92 K CB -0.136 32.261 32.500 -0.173 0.000 0.716 92 K HN 0.253 nan 8.250 nan 0.000 0.454 93 A N 0.488 123.214 122.820 -0.156 0.000 2.125 93 A HA -0.072 4.248 4.320 0.000 0.000 0.219 93 A C 1.806 179.323 177.584 -0.111 0.000 1.156 93 A CA 1.064 53.035 52.037 -0.110 0.000 0.671 93 A CB -0.292 18.653 19.000 -0.092 0.000 0.794 93 A HN 0.330 nan 8.150 nan 0.000 0.459 94 L N -1.121 120.010 121.223 -0.153 0.000 2.567 94 L HA 0.189 4.529 4.340 0.000 0.000 0.225 94 L C 0.460 177.256 176.870 -0.125 0.000 1.119 94 L CA -0.317 54.442 54.840 -0.135 0.000 0.871 94 L CB -0.083 41.879 42.059 -0.161 0.000 1.036 94 L HN 0.276 nan 8.230 nan 0.000 0.459 95 L N 2.252 123.387 121.223 -0.146 0.000 2.462 95 L HA 0.166 4.506 4.340 0.000 0.000 0.283 95 L C 0.485 177.343 176.870 -0.021 0.000 1.166 95 L CA 0.471 55.256 54.840 -0.092 0.000 0.964 95 L CB -0.232 41.762 42.059 -0.108 0.000 1.294 95 L HN 0.114 nan 8.230 nan 0.000 0.449 96 T N -1.217 113.338 114.554 0.001 0.000 2.888 96 T HA 0.270 4.620 4.350 0.000 0.000 0.288 96 T C 1.025 175.771 174.700 0.076 0.000 1.063 96 T CA -0.197 61.928 62.100 0.042 0.000 1.010 96 T CB 0.913 69.802 68.868 0.035 0.000 1.214 96 T HN 0.529 nan 8.240 nan 0.000 0.533 97 H N 0.474 119.552 119.070 0.013 0.000 2.265 97 H HA -0.108 4.448 4.556 0.000 0.000 0.295 97 H C 1.433 176.778 175.328 0.028 0.000 1.084 97 H CA 2.751 58.812 56.048 0.023 0.000 1.261 97 H CB -0.303 29.471 29.762 0.019 0.000 1.360 97 H HN 0.681 nan 8.280 nan 0.000 0.487 98 D N -0.576 119.898 120.400 0.124 0.000 2.178 98 D HA -0.132 4.508 4.640 0.000 0.000 0.201 98 D C 1.892 178.195 176.300 0.005 0.000 0.980 98 D CA 1.455 55.488 54.000 0.055 0.000 0.842 98 D CB -0.543 40.303 40.800 0.078 0.000 0.948 98 D HN 0.584 nan 8.370 nan 0.000 0.472 99 D N -0.020 120.382 120.400 0.004 0.000 2.117 99 D HA -0.121 4.519 4.640 0.000 0.000 0.198 99 D C 1.989 178.285 176.300 -0.007 0.000 0.982 99 D CA 0.797 54.791 54.000 -0.009 0.000 0.828 99 D CB 0.085 40.873 40.800 -0.020 0.000 0.967 99 D HN -0.053 nan 8.370 nan 0.000 0.464 100 V N 0.474 120.380 119.914 -0.013 0.000 2.343 100 V HA -0.226 3.894 4.120 0.000 0.000 0.247 100 V C 2.414 178.491 176.094 -0.029 0.000 1.051 100 V CA 1.882 64.176 62.300 -0.011 0.000 1.036 100 V CB -0.480 31.328 31.823 -0.025 0.000 0.654 100 V HN 0.242 nan 8.190 nan 0.000 0.451 101 K N -0.453 119.911 120.400 -0.060 0.000 2.057 101 K HA -0.219 4.101 4.320 0.000 0.000 0.207 101 K C 2.331 179.006 176.600 0.124 0.000 1.049 101 K CA 1.342 57.639 56.287 0.017 0.000 0.931 101 K CB -0.275 32.225 32.500 0.001 0.000 0.714 101 K HN 0.343 nan 8.250 nan 0.000 0.440 102 Q N 1.552 121.391 119.800 0.065 0.000 2.050 102 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 102 Q C 2.008 178.037 176.000 0.048 0.000 0.980 102 Q CA 1.609 57.447 55.803 0.060 0.000 0.840 102 Q CB 0.051 28.794 28.738 0.008 0.000 0.898 102 Q HN 0.284 nan 8.270 nan 0.000 0.424 103 R N -0.344 120.161 120.500 0.009 0.000 2.075 103 R HA -0.032 4.308 4.340 0.000 0.000 0.232 103 R C 2.377 178.647 176.300 -0.050 0.000 1.126 103 R CA 1.051 57.132 56.100 -0.032 0.000 0.963 103 R CB -0.369 29.920 30.300 -0.019 0.000 0.858 103 R HN 0.265 nan 8.270 nan 0.000 0.435 104 A N 0.373 123.176 122.820 -0.028 0.000 1.902 104 A HA -0.191 4.129 4.320 0.000 0.000 0.217 104 A C 1.828 179.353 177.584 -0.098 0.000 1.181 104 A CA 1.095 53.080 52.037 -0.087 0.000 0.623 104 A CB -0.892 18.038 19.000 -0.116 0.000 0.818 104 A HN 0.479 nan 8.150 nan 0.000 0.443 105 W N -0.376 120.857 121.300 -0.112 0.000 2.374 105 W HA -0.176 4.484 4.660 -0.000 0.000 0.288 105 W C 2.599 179.016 176.519 -0.170 0.000 1.218 105 W CA 1.541 58.818 57.345 -0.114 0.000 1.245 105 W CB 0.004 29.410 29.460 -0.090 0.000 1.126 105 W HN 0.482 nan 8.180 nan 0.000 0.545 106 Q N -0.241 119.578 119.800 0.031 0.000 2.050 106 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 106 Q C 1.959 177.637 176.000 -0.538 0.000 0.980 106 Q CA 2.684 58.366 55.803 -0.202 0.000 0.840 106 Q CB -0.821 27.762 28.738 -0.257 0.000 0.898 106 Q HN 0.044 nan 8.270 nan 0.000 0.424 107 T N 0.671 114.930 114.554 -0.492 0.000 2.857 107 T HA -0.022 4.328 4.350 0.000 0.000 0.266 107 T C 1.690 176.272 174.700 -0.196 0.000 1.048 107 T CA 1.077 62.876 62.100 -0.501 0.000 1.139 107 T CB -0.196 68.486 68.868 -0.311 0.000 0.874 107 T HN 0.209 nan 8.240 nan 0.000 0.455 108 L N 0.522 121.657 121.223 -0.147 0.000 2.083 108 L HA -0.115 4.225 4.340 0.000 0.000 0.209 108 L C 2.603 179.489 176.870 0.027 0.000 1.083 108 L CA 1.385 56.162 54.840 -0.105 0.000 0.752 108 L CB -0.402 41.472 42.059 -0.308 0.000 0.899 108 L HN 0.209 nan 8.230 nan 0.000 0.433 109 K N -1.081 119.378 120.400 0.098 0.000 2.097 109 K HA -0.182 4.138 4.320 0.000 0.000 0.205 109 K C 1.970 178.738 176.600 0.280 0.000 1.050 109 K CA 1.320 57.714 56.287 0.178 0.000 0.938 109 K CB -0.190 32.422 32.500 0.188 0.000 0.718 109 K HN 0.256 nan 8.250 nan 0.000 0.442 110 W N 2.007 123.337 121.300 0.050 0.000 2.363 110 W HA -0.097 4.563 4.660 0.000 0.000 0.296 110 W C 2.013 178.554 176.519 0.036 0.000 1.212 110 W CA 0.608 57.975 57.345 0.037 0.000 1.260 110 W CB -0.915 28.565 29.460 0.033 0.000 1.131 110 W HN 0.212 nan 8.180 nan 0.000 0.530 111 Q N -0.180 119.773 119.800 0.255 0.000 2.084 111 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 111 Q C 2.188 178.282 176.000 0.157 0.000 0.978 111 Q CA 1.716 57.620 55.803 0.168 0.000 0.844 111 Q CB -0.607 28.190 28.738 0.098 0.000 0.898 111 Q HN 0.275 nan 8.270 nan 0.000 0.426 112 I N 0.741 121.395 120.570 0.140 0.000 2.163 112 I HA -0.293 3.877 4.170 0.000 0.000 0.243 112 I C 2.414 178.612 176.117 0.134 0.000 1.085 112 I CA 1.036 62.416 61.300 0.133 0.000 1.347 112 I CB -0.435 37.624 38.000 0.099 0.000 1.044 112 I HN 0.165 nan 8.210 nan 0.000 0.408 113 A N 0.664 123.565 122.820 0.134 0.000 1.972 113 A HA -0.166 4.154 4.320 0.000 0.000 0.219 113 A C 1.658 179.309 177.584 0.111 0.000 1.169 113 A CA 1.656 53.758 52.037 0.107 0.000 0.635 113 A CB -0.514 18.544 19.000 0.097 0.000 0.810 113 A HN 0.435 nan 8.150 nan 0.000 0.446 114 N N -0.527 118.260 118.700 0.145 0.000 2.322 114 N HA 0.235 4.975 4.740 0.000 0.000 0.216 114 N C 0.959 176.640 175.510 0.284 0.000 1.144 114 N CA 0.819 53.975 53.050 0.176 0.000 0.830 114 N CB 0.229 38.802 38.487 0.144 0.000 1.034 114 N HN 0.577 nan 8.380 nan 0.000 0.484 115 G N 0.798 109.732 108.800 0.223 0.000 2.179 115 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 115 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 115 G C -0.003 175.043 174.900 0.244 0.000 1.010 115 G CA -0.111 45.114 45.100 0.209 0.000 0.736 115 G HN 0.389 nan 8.290 nan 0.000 0.513 116 I N 0.209 120.924 120.570 0.241 0.000 2.312 116 I HA 0.262 4.432 4.170 0.000 0.000 0.291 116 I C 1.226 177.416 176.117 0.123 0.000 1.031 116 I CA -0.198 61.236 61.300 0.223 0.000 1.293 116 I CB 1.408 39.524 38.000 0.194 0.000 1.403 116 I HN 0.137 nan 8.210 nan 0.000 0.484 117 Q N 4.494 124.337 119.800 0.073 0.000 2.217 117 Q HA 0.236 4.576 4.340 0.000 0.000 0.217 117 Q C -0.535 175.217 176.000 -0.413 0.000 0.844 117 Q CA 0.159 55.886 55.803 -0.128 0.000 0.957 117 Q CB 0.789 29.423 28.738 -0.175 0.000 1.127 117 Q HN 0.579 nan 8.270 nan 0.000 0.503 118 H N -0.169 118.953 119.070 0.087 0.000 2.782 118 H HA 0.436 4.992 4.556 0.000 0.000 0.347 118 H C -1.236 174.102 175.328 0.015 0.000 1.038 118 H CA -0.441 55.631 56.048 0.040 0.000 1.255 118 H CB 1.983 31.767 29.762 0.038 0.000 1.623 118 H HN -0.175 nan 8.280 nan 0.000 0.525 119 V N 3.274 123.228 119.914 0.065 0.000 2.760 119 V HA 0.357 4.477 4.120 0.000 0.000 0.309 119 V C -0.063 176.001 176.094 -0.050 0.000 1.077 119 V CA -0.892 61.411 62.300 0.005 0.000 0.910 119 V CB 2.989 34.793 31.823 -0.031 0.000 1.008 119 V HN 0.633 nan 8.190 nan 0.000 0.424 120 R N 2.026 122.475 120.500 -0.084 0.000 2.337 120 R HA 0.625 4.965 4.340 0.000 0.000 0.319 120 R C -0.716 175.441 176.300 -0.238 0.000 0.954 120 R CA -0.116 55.878 56.100 -0.177 0.000 0.840 120 R CB 1.564 31.743 30.300 -0.200 0.000 1.164 120 R HN 0.784 nan 8.270 nan 0.000 0.472 121 T N 3.073 117.463 114.554 -0.274 0.000 2.824 121 T HA 0.318 4.668 4.350 0.000 0.000 0.280 121 T C -0.699 173.748 174.700 -0.422 0.000 0.995 121 T CA -0.519 61.408 62.100 -0.288 0.000 1.009 121 T CB 0.546 69.300 68.868 -0.190 0.000 0.955 121 T HN 0.581 nan 8.240 nan 0.000 0.452 122 H N 2.744 121.507 119.070 -0.511 0.000 2.487 122 H HA 0.530 5.086 4.556 0.000 0.000 0.333 122 H C -0.518 174.675 175.328 -0.225 0.000 1.114 122 H CA -0.417 55.357 56.048 -0.457 0.000 1.310 122 H CB 1.587 30.840 29.762 -0.847 0.000 1.462 122 H HN 0.290 nan 8.280 nan 0.000 0.516 123 V N 2.943 122.876 119.914 0.032 0.000 2.577 123 V HA -0.025 4.095 4.120 0.000 0.000 0.303 123 V C 0.025 176.181 176.094 0.103 0.000 1.042 123 V CA -0.990 61.341 62.300 0.051 0.000 0.872 123 V CB 2.034 33.845 31.823 -0.019 0.000 0.998 123 V HN 0.724 nan 8.190 nan 0.000 0.423 124 D N 3.526 123.968 120.400 0.070 0.000 2.412 124 D HA 0.074 4.714 4.640 0.000 0.000 0.257 124 D C 0.716 176.949 176.300 -0.112 0.000 1.217 124 D CA 0.239 54.188 54.000 -0.084 0.000 0.897 124 D CB 1.618 42.334 40.800 -0.140 0.000 1.132 124 D HN 0.491 nan 8.370 nan 0.000 0.493 125 V N 1.255 121.066 119.914 -0.171 0.000 3.121 125 V HA 0.278 4.398 4.120 0.000 0.000 0.344 125 V C 0.531 176.514 176.094 -0.185 0.000 1.390 125 V CA -0.435 61.786 62.300 -0.132 0.000 1.177 125 V CB -0.035 31.732 31.823 -0.094 0.000 1.163 125 V HN 0.323 nan 8.190 nan 0.000 0.484 126 S N 2.707 118.213 115.700 -0.323 0.000 3.548 126 S HA 0.424 4.894 4.470 0.000 0.000 0.195 126 S C -0.327 174.092 174.600 -0.302 0.000 1.432 126 S CA -0.044 57.826 58.200 -0.550 0.000 1.087 126 S CB -0.496 62.107 63.200 -0.994 0.000 1.337 126 S HN 0.810 nan 8.310 nan 0.000 0.505 127 D N 0.407 120.777 120.400 -0.051 0.000 2.591 127 D HA 0.394 5.034 4.640 0.000 0.000 0.222 127 D C 0.529 176.873 176.300 0.073 0.000 1.360 127 D CA -0.545 53.486 54.000 0.052 0.000 0.967 127 D CB 0.881 41.695 40.800 0.023 0.000 1.456 127 D HN 0.113 nan 8.370 nan 0.000 0.588 128 A N 2.534 125.419 122.820 0.108 0.000 2.024 128 A HA -0.134 4.186 4.320 0.000 0.000 0.220 128 A C 1.840 179.450 177.584 0.044 0.000 1.164 128 A CA 2.336 54.416 52.037 0.071 0.000 0.643 128 A CB -0.657 18.380 19.000 0.061 0.000 0.806 128 A HN 0.669 nan 8.150 nan 0.000 0.451 129 T N -3.175 111.406 114.554 0.045 0.000 3.088 129 T HA 0.247 4.597 4.350 0.000 0.000 0.259 129 T C 0.765 175.486 174.700 0.035 0.000 1.122 129 T CA 0.481 62.602 62.100 0.036 0.000 1.095 129 T CB -0.687 68.204 68.868 0.039 0.000 0.930 129 T HN 0.624 nan 8.240 nan 0.000 0.508 130 L N 1.490 122.732 121.223 0.032 0.000 3.742 130 L HA -0.252 4.088 4.340 0.000 0.000 0.431 130 L C 1.534 178.429 176.870 0.042 0.000 1.220 130 L CA 0.385 55.239 54.840 0.024 0.000 0.863 130 L CB -2.572 39.494 42.059 0.011 0.000 1.751 130 L HN 0.372 nan 8.230 nan 0.000 0.922 131 T N -0.638 113.950 114.554 0.057 0.000 2.652 131 T HA -0.229 4.121 4.350 0.000 0.000 0.267 131 T C 1.918 176.666 174.700 0.080 0.000 1.039 131 T CA 1.850 63.999 62.100 0.083 0.000 1.153 131 T CB -0.032 68.885 68.868 0.081 0.000 0.863 131 T HN 0.676 nan 8.240 nan 0.000 0.428 132 A N 1.013 123.869 122.820 0.059 0.000 1.933 132 A HA 0.010 4.330 4.320 0.000 0.000 0.218 132 A C 2.251 179.842 177.584 0.011 0.000 1.175 132 A CA 1.255 53.315 52.037 0.038 0.000 0.628 132 A CB -0.773 18.261 19.000 0.057 0.000 0.814 132 A HN 0.409 nan 8.150 nan 0.000 0.444 133 L N -0.084 121.146 121.223 0.012 0.000 2.017 133 L HA -0.144 4.196 4.340 0.000 0.000 0.208 133 L C 2.215 179.090 176.870 0.010 0.000 1.073 133 L CA 2.303 57.140 54.840 -0.005 0.000 0.745 133 L CB -0.489 41.562 42.059 -0.013 0.000 0.894 133 L HN 0.332 nan 8.230 nan 0.000 0.432 134 K N -0.527 119.902 120.400 0.049 0.000 2.057 134 K HA -0.128 4.192 4.320 0.000 0.000 0.207 134 K C 2.082 178.755 176.600 0.121 0.000 1.049 134 K CA 1.340 57.686 56.287 0.099 0.000 0.931 134 K CB -0.408 32.177 32.500 0.142 0.000 0.714 134 K HN 0.506 nan 8.250 nan 0.000 0.440 135 A N 1.043 123.878 122.820 0.025 0.000 1.898 135 A HA -0.177 4.143 4.320 0.000 0.000 0.216 135 A C 2.110 179.622 177.584 -0.119 0.000 1.181 135 A CA 1.439 53.330 52.037 -0.245 0.000 0.620 135 A CB -0.371 18.409 19.000 -0.367 0.000 0.819 135 A HN 0.186 nan 8.150 nan 0.000 0.442 136 M N -0.360 119.195 119.600 -0.074 0.000 2.229 136 M HA 0.033 4.513 4.480 0.000 0.000 0.264 136 M C 1.788 178.051 176.300 -0.062 0.000 1.063 136 M CA 1.216 56.469 55.300 -0.079 0.000 1.114 136 M CB -0.636 31.918 32.600 -0.077 0.000 1.387 136 M HN 0.379 nan 8.290 nan 0.000 0.420 137 L N -0.861 120.345 121.223 -0.029 0.000 2.141 137 L HA -0.209 4.131 4.340 0.000 0.000 0.209 137 L C 2.142 179.016 176.870 0.006 0.000 1.094 137 L CA 1.243 56.074 54.840 -0.016 0.000 0.763 137 L CB -0.587 41.472 42.059 0.000 0.000 0.908 137 L HN 0.354 nan 8.230 nan 0.000 0.437 138 E N -0.619 119.600 120.200 0.032 0.000 2.072 138 E HA -0.154 4.196 4.350 0.000 0.000 0.190 138 E C 2.296 178.932 176.600 0.061 0.000 0.982 138 E CA 1.019 57.460 56.400 0.069 0.000 0.803 138 E CB -0.008 29.765 29.700 0.122 0.000 0.755 138 E HN 0.231 nan 8.360 nan 0.000 0.453 139 V N 2.078 121.994 119.914 0.003 0.000 2.332 139 V HA -0.310 3.810 4.120 0.000 0.000 0.248 139 V C 2.427 178.449 176.094 -0.121 0.000 1.055 139 V CA 1.994 64.249 62.300 -0.074 0.000 1.038 139 V CB -0.488 31.207 31.823 -0.213 0.000 0.651 139 V HN 0.239 nan 8.190 nan 0.000 0.450 140 K N -0.223 120.120 120.400 -0.095 0.000 2.074 140 K HA -0.276 4.044 4.320 0.000 0.000 0.209 140 K C 2.219 178.800 176.600 -0.031 0.000 1.048 140 K CA 2.025 58.261 56.287 -0.085 0.000 0.926 140 K CB -0.160 32.299 32.500 -0.068 0.000 0.713 140 K HN 0.554 nan 8.250 nan 0.000 0.444 141 Q N 0.099 119.906 119.800 0.012 0.000 2.079 141 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 141 Q C 1.968 178.029 176.000 0.103 0.000 0.974 141 Q CA 1.628 57.457 55.803 0.044 0.000 0.840 141 Q CB 0.038 28.807 28.738 0.052 0.000 0.898 141 Q HN 0.467 nan 8.270 nan 0.000 0.430 142 E N 0.045 120.351 120.200 0.177 0.000 2.106 142 E HA -0.132 4.218 4.350 0.000 0.000 0.192 142 E C 1.813 178.724 176.600 0.518 0.000 0.984 142 E CA 0.977 57.600 56.400 0.372 0.000 0.806 142 E CB 0.082 30.119 29.700 0.562 0.000 0.750 142 E HN 0.066 nan 8.360 nan 0.000 0.458 143 V N 0.446 120.496 119.914 0.227 0.000 3.541 143 V HA 0.086 4.206 4.120 0.000 0.000 0.267 143 V C 1.866 178.083 176.094 0.205 0.000 1.213 143 V CA 0.885 63.305 62.300 0.201 0.000 1.149 143 V CB -0.091 31.481 31.823 -0.418 0.000 0.822 143 V HN 0.275 nan 8.190 nan 0.000 0.462 144 A N 1.237 124.096 122.820 0.064 0.000 1.958 144 A HA -0.158 4.162 4.320 0.000 0.000 0.221 144 A C 0.342 177.830 177.584 -0.160 0.000 1.178 144 A CA 2.304 54.317 52.037 -0.039 0.000 0.642 144 A CB -1.773 17.201 19.000 -0.044 0.000 0.816 144 A HN 0.600 nan 8.150 nan 0.000 0.453 145 P HA -0.103 nan 4.420 nan 0.000 0.222 145 P C 1.007 177.830 177.300 -0.796 0.000 1.147 145 P CA 0.912 63.547 63.100 -0.775 0.000 0.790 145 P CB 0.021 30.856 31.700 -1.441 0.000 0.780 146 W N -1.751 119.561 121.300 0.020 0.000 2.866 146 W HA 0.395 5.055 4.660 0.000 0.000 0.258 146 W C 0.621 177.107 176.519 -0.056 0.000 1.183 146 W CA 0.133 57.482 57.345 0.007 0.000 1.451 146 W CB 0.576 30.073 29.460 0.062 0.000 0.959 146 W HN -0.202 nan 8.180 nan 0.000 0.622 147 I N 1.316 121.950 120.570 0.107 0.000 2.656 147 I HA 0.107 4.277 4.170 0.000 0.000 0.292 147 I C -0.927 175.145 176.117 -0.074 0.000 1.144 147 I CA -0.586 60.698 61.300 -0.027 0.000 1.038 147 I CB 2.704 40.692 38.000 -0.020 0.000 1.244 147 I HN -0.405 nan 8.210 nan 0.000 0.420 148 D N 6.491 126.817 120.400 -0.124 0.000 2.380 148 D HA 0.260 4.900 4.640 0.000 0.000 0.230 148 D C -1.047 175.239 176.300 -0.023 0.000 1.154 148 D CA -0.262 53.710 54.000 -0.046 0.000 0.859 148 D CB 1.078 41.902 40.800 0.039 0.000 1.045 148 D HN 0.197 nan 8.370 nan 0.000 0.495 149 L N 3.880 125.072 121.223 -0.053 0.000 2.275 149 L HA 0.322 4.662 4.340 0.000 0.000 0.288 149 L C -0.315 176.508 176.870 -0.078 0.000 1.046 149 L CA -0.201 54.593 54.840 -0.077 0.000 0.805 149 L CB 1.256 43.244 42.059 -0.118 0.000 1.193 149 L HN 0.313 nan 8.230 nan 0.000 0.426 150 Q N 5.119 124.863 119.800 -0.093 0.000 2.245 150 Q HA 0.546 4.886 4.340 0.000 0.000 0.256 150 Q C -1.116 174.784 176.000 -0.167 0.000 0.942 150 Q CA -0.493 55.239 55.803 -0.118 0.000 0.896 150 Q CB 2.441 31.103 28.738 -0.126 0.000 1.272 150 Q HN 0.605 nan 8.270 nan 0.000 0.442 151 I N 2.267 122.738 120.570 -0.165 0.000 2.362 151 I HA 0.291 4.461 4.170 0.000 0.000 0.289 151 I C -0.648 175.338 176.117 -0.218 0.000 0.994 151 I CA -0.912 60.275 61.300 -0.187 0.000 1.158 151 I CB 1.756 39.676 38.000 -0.133 0.000 1.315 151 I HN 0.248 nan 8.210 nan 0.000 0.451 152 V N 5.665 125.395 119.914 -0.307 0.000 2.407 152 V HA 0.428 4.548 4.120 0.000 0.000 0.278 152 V C 0.614 176.626 176.094 -0.137 0.000 1.037 152 V CA -0.718 61.402 62.300 -0.300 0.000 0.900 152 V CB 1.444 32.898 31.823 -0.614 0.000 0.983 152 V HN 0.827 nan 8.190 nan 0.000 0.459 153 A N 5.684 128.455 122.820 -0.082 0.000 2.437 153 A HA 0.488 4.808 4.320 0.000 0.000 0.303 153 A C -0.587 177.037 177.584 0.067 0.000 1.324 153 A CA -0.069 51.949 52.037 -0.032 0.000 0.983 153 A CB -0.535 18.422 19.000 -0.071 0.000 1.142 153 A HN 0.698 nan 8.150 nan 0.000 0.541 154 F N 7.095 126.992 119.950 -0.088 0.000 2.334 154 F HA 0.494 5.021 4.527 0.000 0.000 0.367 154 F C -2.253 173.461 175.800 -0.143 0.000 1.115 154 F CA -3.320 54.635 58.000 -0.076 0.000 1.116 154 F CB 1.728 40.708 39.000 -0.033 0.000 1.230 154 F HN 0.353 nan 8.300 nan 0.000 0.484 155 P HA 0.034 nan 4.420 nan 0.000 0.238 155 P C 0.256 177.067 177.300 -0.814 0.000 1.794 155 P CA 0.072 62.889 63.100 -0.471 0.000 1.088 155 P CB 0.958 32.518 31.700 -0.234 0.000 1.923 156 Q N 2.523 121.550 119.800 -1.288 0.000 2.217 156 Q HA -0.210 4.130 4.340 0.000 0.000 0.209 156 Q C 1.236 176.765 176.000 -0.784 0.000 0.988 156 Q CA 1.923 56.881 55.803 -1.409 0.000 0.878 156 Q CB -0.250 27.799 28.738 -1.147 0.000 0.909 156 Q HN 0.280 nan 8.270 nan 0.000 0.424 157 E N -0.491 119.376 120.200 -0.556 0.000 2.463 157 E HA 0.272 4.622 4.350 0.000 0.000 0.193 157 E C 0.276 176.877 176.600 0.001 0.000 1.041 157 E CA 0.625 56.917 56.400 -0.180 0.000 0.879 157 E CB 0.331 29.813 29.700 -0.365 0.000 0.997 157 E HN 0.404 nan 8.360 nan 0.000 0.478 158 G N 0.757 109.482 108.800 -0.125 0.000 2.629 158 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 158 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 158 G C 0.387 175.221 174.900 -0.109 0.000 1.232 158 G CA -0.452 44.596 45.100 -0.087 0.000 0.803 158 G HN 0.108 nan 8.290 nan 0.000 0.638 159 I N 0.206 120.712 120.570 -0.105 0.000 2.556 159 I HA 0.133 4.303 4.170 0.000 0.000 0.251 159 I C 2.436 178.481 176.117 -0.121 0.000 1.105 159 I CA 0.719 61.966 61.300 -0.088 0.000 1.436 159 I CB -0.127 37.832 38.000 -0.068 0.000 1.139 159 I HN 0.400 nan 8.210 nan 0.000 0.438 160 L N -0.528 120.572 121.223 -0.205 0.000 2.477 160 L HA 0.107 4.447 4.340 0.000 0.000 0.220 160 L C 1.699 178.327 176.870 -0.402 0.000 1.106 160 L CA 0.382 55.002 54.840 -0.366 0.000 0.851 160 L CB -0.014 41.667 42.059 -0.629 0.000 0.994 160 L HN 0.058 nan 8.230 nan 0.000 0.462 161 S N -1.277 114.205 115.700 -0.363 0.000 2.577 161 S HA 0.121 4.591 4.470 0.000 0.000 0.219 161 S C -0.276 174.118 174.600 -0.343 0.000 0.962 161 S CA -0.163 57.646 58.200 -0.652 0.000 0.921 161 S CB -0.043 62.452 63.200 -1.176 0.000 0.789 161 S HN 0.268 nan 8.310 nan 0.000 0.497 162 Y N 1.919 122.067 120.300 -0.253 0.000 2.477 162 Y HA 0.455 5.005 4.550 0.000 0.000 0.347 162 Y C -3.053 172.794 175.900 -0.089 0.000 0.981 162 Y CA -2.571 55.452 58.100 -0.129 0.000 1.033 162 Y CB 1.249 39.644 38.460 -0.109 0.000 1.245 162 Y HN -0.074 nan 8.280 nan 0.000 0.455 163 P HA 0.063 nan 4.420 nan 0.000 0.263 163 P C -0.778 176.400 177.300 -0.204 0.000 1.195 163 P CA 0.783 63.667 63.100 -0.359 0.000 0.762 163 P CB 0.312 31.760 31.700 -0.419 0.000 0.799 164 N N 1.708 120.357 118.700 -0.085 0.000 2.708 164 N HA -0.169 4.571 4.740 0.000 0.000 0.251 164 N C 1.364 176.899 175.510 0.042 0.000 1.123 164 N CA 1.267 54.306 53.050 -0.020 0.000 0.739 164 N CB -1.634 36.844 38.487 -0.016 0.000 1.113 164 N HN 0.648 nan 8.380 nan 0.000 0.561 165 G N 0.642 109.486 108.800 0.074 0.000 2.476 165 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 165 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 165 G C 1.217 176.123 174.900 0.011 0.000 1.164 165 G CA 1.355 46.511 45.100 0.094 0.000 0.768 165 G HN 0.578 nan 8.290 nan 0.000 0.560 166 E N 0.291 120.483 120.200 -0.012 0.000 2.072 166 E HA 0.010 4.360 4.350 0.000 0.000 0.191 166 E C 2.821 179.418 176.600 -0.006 0.000 0.985 166 E CA 0.816 57.207 56.400 -0.015 0.000 0.801 166 E CB -0.199 29.491 29.700 -0.018 0.000 0.750 166 E HN 0.352 nan 8.360 nan 0.000 0.452 167 A N 0.911 123.730 122.820 -0.001 0.000 1.902 167 A HA -0.143 4.177 4.320 0.000 0.000 0.217 167 A C 2.153 179.734 177.584 -0.005 0.000 1.181 167 A CA 0.995 53.033 52.037 0.002 0.000 0.623 167 A CB -0.574 18.428 19.000 0.003 0.000 0.818 167 A HN 0.284 nan 8.150 nan 0.000 0.443 168 L N -1.114 120.110 121.223 0.002 0.000 2.093 168 L HA -0.136 4.204 4.340 0.000 0.000 0.208 168 L C 2.517 179.364 176.870 -0.038 0.000 1.085 168 L CA 0.902 55.738 54.840 -0.006 0.000 0.755 168 L CB -0.438 41.634 42.059 0.022 0.000 0.904 168 L HN 0.461 nan 8.230 nan 0.000 0.435 169 L N 0.219 121.416 121.223 -0.043 0.000 2.017 169 L HA -0.226 4.114 4.340 0.000 0.000 0.208 169 L C 2.425 179.240 176.870 -0.091 0.000 1.073 169 L CA 1.876 56.677 54.840 -0.064 0.000 0.745 169 L CB -0.506 41.523 42.059 -0.051 0.000 0.894 169 L HN 0.258 nan 8.230 nan 0.000 0.432 170 E N -0.759 119.397 120.200 -0.073 0.000 2.106 170 E HA -0.280 4.070 4.350 0.000 0.000 0.192 170 E C 2.124 178.627 176.600 -0.161 0.000 0.984 170 E CA 1.172 57.502 56.400 -0.117 0.000 0.806 170 E CB -0.146 29.549 29.700 -0.008 0.000 0.750 170 E HN 0.665 nan 8.360 nan 0.000 0.458 171 E N -0.072 120.074 120.200 -0.089 0.000 2.085 171 E HA -0.234 4.116 4.350 0.000 0.000 0.194 171 E C 1.912 178.448 176.600 -0.107 0.000 0.994 171 E CA 1.078 57.432 56.400 -0.076 0.000 0.801 171 E CB -0.159 29.518 29.700 -0.037 0.000 0.743 171 E HN 0.343 nan 8.360 nan 0.000 0.453 172 A N 0.977 123.732 122.820 -0.109 0.000 1.933 172 A HA -0.159 4.161 4.320 0.000 0.000 0.218 172 A C 2.188 179.674 177.584 -0.163 0.000 1.175 172 A CA 1.203 53.173 52.037 -0.110 0.000 0.628 172 A CB -0.600 18.343 19.000 -0.095 0.000 0.814 172 A HN 0.313 nan 8.150 nan 0.000 0.444 173 L N -1.325 119.744 121.223 -0.257 0.000 2.093 173 L HA -0.140 4.200 4.340 0.000 0.000 0.208 173 L C 2.779 179.414 176.870 -0.391 0.000 1.085 173 L CA 1.251 55.859 54.840 -0.387 0.000 0.755 173 L CB -0.500 41.160 42.059 -0.665 0.000 0.904 173 L HN 0.338 nan 8.230 nan 0.000 0.435 174 R N 0.092 120.378 120.500 -0.357 0.000 2.152 174 R HA -0.084 4.256 4.340 0.000 0.000 0.232 174 R C 2.074 178.323 176.300 -0.085 0.000 1.117 174 R CA 0.952 56.949 56.100 -0.173 0.000 0.981 174 R CB -0.208 30.045 30.300 -0.079 0.000 0.870 174 R HN 0.359 nan 8.270 nan 0.000 0.451 175 L N -0.962 120.206 121.223 -0.092 0.000 2.554 175 L HA 0.115 4.455 4.340 0.000 0.000 0.226 175 L C 1.174 178.012 176.870 -0.052 0.000 1.137 175 L CA 0.621 55.429 54.840 -0.054 0.000 0.863 175 L CB 0.371 42.403 42.059 -0.044 0.000 0.985 175 L HN 0.475 nan 8.230 nan 0.000 0.451 176 G N -0.801 107.952 108.800 -0.077 0.000 2.205 176 G HA2 -0.149 3.811 3.960 0.000 0.000 0.180 176 G HA3 -0.149 3.811 3.960 0.000 0.000 0.180 176 G C 0.346 175.199 174.900 -0.078 0.000 1.004 176 G CA -0.265 44.797 45.100 -0.063 0.000 0.670 176 G HN 0.367 nan 8.290 nan 0.000 0.496 177 A N 0.550 123.309 122.820 -0.102 0.000 2.540 177 A HA 0.480 4.800 4.320 0.000 0.000 0.239 177 A C 1.204 178.723 177.584 -0.109 0.000 1.061 177 A CA 0.981 52.953 52.037 -0.108 0.000 0.758 177 A CB 0.259 19.188 19.000 -0.119 0.000 0.991 177 A HN 0.254 nan 8.150 nan 0.000 0.502 178 D N 0.520 120.855 120.400 -0.108 0.000 2.289 178 D HA 0.071 4.711 4.640 0.000 0.000 0.207 178 D C 0.080 176.313 176.300 -0.111 0.000 0.966 178 D CA 1.177 55.118 54.000 -0.099 0.000 0.868 178 D CB 0.182 40.922 40.800 -0.100 0.000 0.943 178 D HN 0.264 nan 8.370 nan 0.000 0.514 179 V N 1.185 121.016 119.914 -0.138 0.000 2.841 179 V HA 0.245 4.365 4.120 0.000 0.000 0.310 179 V C -0.069 175.946 176.094 -0.133 0.000 1.090 179 V CA -1.004 61.207 62.300 -0.148 0.000 0.930 179 V CB 2.786 34.489 31.823 -0.199 0.000 1.014 179 V HN -0.266 nan 8.190 nan 0.000 0.425 180 V N 2.824 122.665 119.914 -0.121 0.000 2.432 180 V HA 0.743 4.863 4.120 0.000 0.000 0.275 180 V C 0.864 176.923 176.094 -0.058 0.000 1.043 180 V CA 0.094 62.339 62.300 -0.093 0.000 0.925 180 V CB 1.055 32.816 31.823 -0.102 0.000 0.985 180 V HN 1.026 nan 8.190 nan 0.000 0.466 181 G N 2.640 111.449 108.800 0.016 0.000 2.521 181 G HA2 0.897 4.857 3.960 0.000 0.000 0.323 181 G HA3 0.897 4.857 3.960 0.000 0.000 0.323 181 G C -0.639 174.338 174.900 0.129 0.000 1.211 181 G CA -0.119 45.060 45.100 0.132 0.000 0.979 181 G HN 1.256 nan 8.290 nan 0.000 0.490 182 A N -1.003 121.943 122.820 0.209 0.000 2.566 182 A HA 0.699 5.019 4.320 0.000 0.000 0.290 182 A C -1.373 176.339 177.584 0.213 0.000 1.071 182 A CA -0.422 51.699 52.037 0.139 0.000 0.658 182 A CB 0.994 20.046 19.000 0.086 0.000 1.285 182 A HN 1.428 nan 8.150 nan 0.000 0.427 183 I N 1.264 121.893 120.570 0.099 0.000 2.850 183 I HA 0.284 4.454 4.170 0.000 0.000 0.282 183 I C -2.046 174.028 176.117 -0.072 0.000 1.629 183 I CA -1.687 59.673 61.300 0.100 0.000 0.792 183 I CB 1.989 40.022 38.000 0.055 0.000 1.776 183 I HN 0.464 nan 8.210 nan 0.000 0.578 184 P HA -0.237 nan 4.420 nan 0.000 0.216 184 P C 1.380 178.317 177.300 -0.605 0.000 1.150 184 P CA 1.560 64.330 63.100 -0.550 0.000 0.843 184 P CB -0.314 30.810 31.700 -0.961 0.000 0.787 185 H N -1.954 117.016 119.070 -0.167 0.000 2.521 185 H HA -0.011 4.545 4.556 0.000 0.000 0.286 185 H C 1.423 176.891 175.328 0.233 0.000 1.034 185 H CA 0.410 56.587 56.048 0.216 0.000 1.278 185 H CB -0.909 29.078 29.762 0.375 0.000 1.386 185 H HN 0.092 nan 8.280 nan 0.000 0.567 186 F N 2.299 121.881 119.950 -0.613 0.000 2.754 186 F HA 0.166 4.693 4.527 -0.000 0.000 0.297 186 F C 0.765 176.487 175.800 -0.130 0.000 1.122 186 F CA -0.448 57.337 58.000 -0.359 0.000 1.400 186 F CB 0.189 38.939 39.000 -0.417 0.000 1.117 186 F HN -0.048 nan 8.300 nan 0.000 0.587 187 E N 0.301 120.444 120.200 -0.094 0.000 2.408 187 E HA -0.077 4.273 4.350 0.000 0.000 0.259 187 E C 1.112 177.737 176.600 0.041 0.000 1.110 187 E CA -0.051 56.303 56.400 -0.078 0.000 0.929 187 E CB 0.248 29.955 29.700 0.011 0.000 0.971 187 E HN 0.098 nan 8.360 nan 0.000 0.438 188 F N 0.290 120.248 119.950 0.013 0.000 2.161 188 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 188 F C 1.753 177.464 175.800 -0.148 0.000 1.089 188 F CA 1.108 59.051 58.000 -0.095 0.000 1.282 188 F CB -0.730 38.217 39.000 -0.087 0.000 1.010 188 F HN 0.320 nan 8.300 nan 0.000 0.485 189 T N -3.948 110.610 114.554 0.007 0.000 2.896 189 T HA 0.375 4.725 4.350 0.000 0.000 0.297 189 T C 0.877 175.645 174.700 0.114 0.000 1.108 189 T CA -0.905 61.172 62.100 -0.038 0.000 1.004 189 T CB 2.509 71.229 68.868 -0.246 0.000 1.159 189 T HN 0.020 nan 8.240 nan 0.000 0.499 190 R N 0.204 120.807 120.500 0.172 0.000 2.105 190 R HA -0.139 4.201 4.340 0.000 0.000 0.239 190 R C 1.622 178.112 176.300 0.317 0.000 1.135 190 R CA 2.000 58.300 56.100 0.334 0.000 0.967 190 R CB -0.293 30.117 30.300 0.183 0.000 0.861 190 R HN 0.763 nan 8.270 nan 0.000 0.442 191 E N -0.497 119.811 120.200 0.181 0.000 2.077 191 E HA -0.179 4.171 4.350 0.000 0.000 0.193 191 E C 1.734 178.515 176.600 0.301 0.000 0.989 191 E CA 1.228 57.747 56.400 0.199 0.000 0.800 191 E CB -0.337 29.439 29.700 0.128 0.000 0.746 191 E HN 0.371 nan 8.360 nan 0.000 0.452 192 Y N 0.463 120.825 120.300 0.102 0.000 2.224 192 Y HA -0.038 4.512 4.550 0.000 0.000 0.289 192 Y C 2.418 178.328 175.900 0.017 0.000 1.146 192 Y CA 1.085 59.215 58.100 0.050 0.000 1.182 192 Y CB -1.180 37.289 38.460 0.016 0.000 0.983 192 Y HN 0.125 nan 8.280 nan 0.000 0.524 193 G N -0.462 108.439 108.800 0.169 0.000 2.459 193 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 193 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 193 G C 1.940 176.853 174.900 0.021 0.000 1.183 193 G CA 1.487 46.493 45.100 -0.157 0.000 0.776 193 G HN 0.283 nan 8.290 nan 0.000 0.552 194 V N 0.709 120.808 119.914 0.308 0.000 2.295 194 V HA -0.166 3.954 4.120 0.000 0.000 0.246 194 V C 2.593 178.871 176.094 0.306 0.000 1.049 194 V CA 2.261 64.762 62.300 0.336 0.000 1.024 194 V CB -0.406 31.622 31.823 0.342 0.000 0.648 194 V HN 0.577 nan 8.190 nan 0.000 0.447 195 E N 0.669 121.028 120.200 0.265 0.000 2.110 195 E HA -0.240 4.110 4.350 0.000 0.000 0.193 195 E C 2.346 179.055 176.600 0.183 0.000 0.988 195 E CA 1.591 58.129 56.400 0.231 0.000 0.804 195 E CB -0.139 29.647 29.700 0.143 0.000 0.745 195 E HN 0.736 nan 8.360 nan 0.000 0.458 196 S N 0.349 116.115 115.700 0.110 0.000 2.399 196 S HA -0.151 4.319 4.470 0.000 0.000 0.231 196 S C 2.041 176.705 174.600 0.106 0.000 1.022 196 S CA 0.936 59.172 58.200 0.060 0.000 0.983 196 S CB -0.478 62.718 63.200 -0.006 0.000 0.803 196 S HN 0.316 nan 8.310 nan 0.000 0.480 197 L N 0.500 121.802 121.223 0.132 0.000 2.109 197 L HA -0.033 4.307 4.340 0.000 0.000 0.207 197 L C 3.012 180.003 176.870 0.202 0.000 1.086 197 L CA 1.347 56.293 54.840 0.178 0.000 0.760 197 L CB -0.791 41.352 42.059 0.141 0.000 0.910 197 L HN 0.405 nan 8.230 nan 0.000 0.437 198 H N 0.715 119.881 119.070 0.161 0.000 2.353 198 H HA -0.146 4.410 4.556 0.000 0.000 0.300 198 H C 2.195 177.621 175.328 0.163 0.000 1.090 198 H CA 1.438 57.568 56.048 0.137 0.000 1.327 198 H CB 0.108 29.913 29.762 0.072 0.000 1.383 198 H HN 0.329 nan 8.280 nan 0.000 0.508 199 K N -0.136 120.405 120.400 0.234 0.000 2.097 199 K HA -0.078 4.242 4.320 0.000 0.000 0.205 199 K C 2.262 178.945 176.600 0.138 0.000 1.050 199 K CA 1.473 57.851 56.287 0.153 0.000 0.938 199 K CB 0.002 32.557 32.500 0.091 0.000 0.718 199 K HN 0.144 nan 8.250 nan 0.000 0.442 200 T N 0.899 115.536 114.554 0.139 0.000 2.708 200 T HA -0.113 4.237 4.350 0.000 0.000 0.266 200 T C 1.580 176.298 174.700 0.030 0.000 1.037 200 T CA 1.323 63.462 62.100 0.064 0.000 1.146 200 T CB -0.314 68.580 68.868 0.044 0.000 0.865 200 T HN 0.099 nan 8.240 nan 0.000 0.435 201 F N 1.435 121.407 119.950 0.037 0.000 2.186 201 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 201 F C 2.633 178.469 175.800 0.059 0.000 1.090 201 F CA 0.832 58.855 58.000 0.039 0.000 1.307 201 F CB -0.503 38.511 39.000 0.023 0.000 1.019 201 F HN 0.119 nan 8.300 nan 0.000 0.489 202 A N 0.061 123.025 122.820 0.241 0.000 1.902 202 A HA -0.144 4.176 4.320 0.000 0.000 0.217 202 A C 2.194 179.853 177.584 0.125 0.000 1.181 202 A CA 1.394 53.530 52.037 0.165 0.000 0.623 202 A CB -1.022 18.066 19.000 0.146 0.000 0.818 202 A HN 0.392 nan 8.150 nan 0.000 0.443 203 L N -0.906 120.393 121.223 0.127 0.000 2.056 203 L HA -0.166 4.174 4.340 0.000 0.000 0.207 203 L C 3.085 180.059 176.870 0.174 0.000 1.078 203 L CA 0.972 55.918 54.840 0.175 0.000 0.749 203 L CB -0.476 41.661 42.059 0.130 0.000 0.901 203 L HN 0.438 nan 8.230 nan 0.000 0.433 204 A N -0.848 122.006 122.820 0.057 0.000 1.933 204 A HA -0.203 4.117 4.320 0.000 0.000 0.218 204 A C 2.240 179.848 177.584 0.040 0.000 1.175 204 A CA 1.267 53.308 52.037 0.008 0.000 0.628 204 A CB -0.281 18.636 19.000 -0.137 0.000 0.814 204 A HN 0.385 nan 8.150 nan 0.000 0.444 205 Q N -0.456 119.377 119.800 0.054 0.000 2.137 205 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 205 Q C 2.027 178.028 176.000 0.001 0.000 0.960 205 Q CA 1.553 57.381 55.803 0.041 0.000 0.847 205 Q CB -0.304 28.476 28.738 0.070 0.000 0.915 205 Q HN 0.816 nan 8.270 nan 0.000 0.448 206 K N -0.137 120.254 120.400 -0.014 0.000 2.097 206 K HA -0.140 4.180 4.320 0.000 0.000 0.206 206 K C 0.982 177.382 176.600 -0.334 0.000 1.049 206 K CA 1.168 57.350 56.287 -0.176 0.000 0.933 206 K CB 0.066 32.439 32.500 -0.213 0.000 0.717 206 K HN 0.139 nan 8.250 nan 0.000 0.442 207 Y N 0.297 120.590 120.300 -0.012 0.000 2.458 207 Y HA 0.110 4.660 4.550 0.000 0.000 0.256 207 Y C -0.276 175.609 175.900 -0.026 0.000 1.159 207 Y CA -0.084 58.004 58.100 -0.019 0.000 1.261 207 Y CB 0.586 39.031 38.460 -0.025 0.000 1.119 207 Y HN 0.162 nan 8.280 nan 0.000 0.524 208 D N 1.408 121.849 120.400 0.068 0.000 2.828 208 D HA -0.189 4.451 4.640 0.000 0.000 0.241 208 D C -0.667 175.650 176.300 0.029 0.000 1.142 208 D CA 0.409 54.427 54.000 0.031 0.000 0.755 208 D CB -0.349 40.459 40.800 0.013 0.000 1.014 208 D HN 0.132 nan 8.370 nan 0.000 0.420 209 R N 0.227 120.739 120.500 0.021 0.000 2.919 209 R HA 0.648 4.988 4.340 0.000 0.000 0.260 209 R C 0.533 176.794 176.300 -0.065 0.000 1.067 209 R CA -0.941 55.147 56.100 -0.020 0.000 1.003 209 R CB 0.634 30.922 30.300 -0.020 0.000 1.192 209 R HN 0.138 nan 8.270 nan 0.000 0.488 210 L N 0.978 122.147 121.223 -0.090 0.000 2.479 210 L HA 0.508 4.848 4.340 0.000 0.000 0.249 210 L C 0.371 177.144 176.870 -0.162 0.000 1.178 210 L CA -0.485 54.283 54.840 -0.121 0.000 0.811 210 L CB 0.326 42.314 42.059 -0.119 0.000 1.187 210 L HN 0.321 nan 8.230 nan 0.000 0.480 211 I N 0.330 120.782 120.570 -0.196 0.000 2.545 211 I HA 0.309 4.479 4.170 0.000 0.000 0.292 211 I C -1.124 174.892 176.117 -0.168 0.000 1.040 211 I CA -0.324 60.836 61.300 -0.234 0.000 1.068 211 I CB 2.217 39.959 38.000 -0.431 0.000 1.251 211 I HN 0.489 nan 8.210 nan 0.000 0.424 212 D N 5.806 126.139 120.400 -0.112 0.000 2.375 212 D HA 0.287 4.927 4.640 0.000 0.000 0.241 212 D C -1.343 174.992 176.300 0.058 0.000 1.361 212 D CA -0.165 53.806 54.000 -0.049 0.000 0.995 212 D CB 2.091 42.847 40.800 -0.073 0.000 1.312 212 D HN 0.070 nan 8.370 nan 0.000 0.576 213 V N 3.909 123.858 119.914 0.057 0.000 2.439 213 V HA 0.211 4.331 4.120 0.000 0.000 0.282 213 V C 0.144 176.346 176.094 0.180 0.000 1.039 213 V CA -0.573 61.815 62.300 0.147 0.000 0.913 213 V CB 1.167 33.075 31.823 0.142 0.000 0.983 213 V HN 0.477 nan 8.190 nan 0.000 0.460 214 H N 2.618 121.778 119.070 0.150 0.000 3.089 214 H HA 0.248 4.804 4.556 0.000 0.000 0.262 214 H C -0.054 175.449 175.328 0.292 0.000 1.160 214 H CA 0.168 56.346 56.048 0.216 0.000 1.482 214 H CB 0.349 30.242 29.762 0.218 0.000 1.511 214 H HN 0.679 nan 8.280 nan 0.000 0.483 215 C N 4.716 124.216 119.300 0.334 0.000 2.281 215 C HA 0.147 4.607 4.460 0.000 0.000 0.323 215 C C -0.342 174.851 174.990 0.338 0.000 1.270 215 C CA -0.743 58.484 59.018 0.348 0.000 1.559 215 C CB -0.905 27.003 27.740 0.281 0.000 2.239 215 C HN 0.957 nan 8.230 nan 0.000 0.488 216 D N 3.301 123.943 120.400 0.404 0.000 2.689 216 D HA -0.196 4.444 4.640 0.000 0.000 0.237 216 D C 0.211 176.493 176.300 -0.030 0.000 1.148 216 D CA 1.008 55.153 54.000 0.243 0.000 0.656 216 D CB -0.638 40.339 40.800 0.296 0.000 1.050 216 D HN 0.869 nan 8.370 nan 0.000 0.426 217 E N 0.670 120.705 120.200 -0.276 0.000 1.892 217 E HA 0.402 4.752 4.350 0.000 0.000 0.271 217 E C -0.047 176.276 176.600 -0.461 0.000 1.146 217 E CA -0.107 56.100 56.400 -0.320 0.000 1.096 217 E CB 0.102 29.612 29.700 -0.315 0.000 1.155 217 E HN 0.465 nan 8.360 nan 0.000 0.458 218 I N 1.572 121.991 120.570 -0.252 0.000 2.746 218 I HA 0.061 4.231 4.170 0.000 0.000 0.290 218 I C -1.420 174.683 176.117 -0.022 0.000 1.600 218 I CA -0.724 60.499 61.300 -0.128 0.000 1.019 218 I CB 1.942 39.847 38.000 -0.157 0.000 1.426 218 I HN 0.057 nan 8.210 nan 0.000 0.460 219 D N 5.216 125.634 120.400 0.031 0.000 2.934 219 D HA 0.154 4.794 4.640 0.000 0.000 0.237 219 D C -0.876 175.452 176.300 0.048 0.000 1.158 219 D CA 0.496 54.528 54.000 0.054 0.000 0.971 219 D CB -0.045 40.813 40.800 0.098 0.000 1.123 219 D HN 0.315 nan 8.370 nan 0.000 0.467 220 D N 1.212 121.645 120.400 0.055 0.000 2.471 220 D HA -0.017 4.623 4.640 0.000 0.000 0.245 220 D C 1.328 177.699 176.300 0.118 0.000 1.116 220 D CA -0.518 53.519 54.000 0.062 0.000 0.853 220 D CB 1.189 42.025 40.800 0.060 0.000 1.123 220 D HN -0.032 nan 8.370 nan 0.000 0.540 221 E N 3.058 123.327 120.200 0.115 0.000 2.401 221 E HA -0.216 4.134 4.350 0.000 0.000 0.199 221 E C 0.353 176.999 176.600 0.076 0.000 1.023 221 E CA 1.066 57.577 56.400 0.184 0.000 0.859 221 E CB -0.003 29.768 29.700 0.119 0.000 0.780 221 E HN 0.655 nan 8.360 nan 0.000 0.523 222 Q N 0.378 120.183 119.800 0.008 0.000 2.319 222 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 222 Q C 0.229 176.161 176.000 -0.114 0.000 0.896 222 Q CA -0.045 55.698 55.803 -0.101 0.000 0.942 222 Q CB 0.602 29.288 28.738 -0.086 0.000 1.083 222 Q HN -0.004 nan 8.270 nan 0.000 0.510 223 S N 0.986 116.700 115.700 0.023 0.000 2.411 223 S HA 0.237 4.707 4.470 0.000 0.000 0.304 223 S C 0.161 174.793 174.600 0.054 0.000 1.098 223 S CA -0.318 57.889 58.200 0.012 0.000 1.068 223 S CB 0.054 63.370 63.200 0.193 0.000 1.032 223 S HN 0.234 nan 8.310 nan 0.000 0.511 224 R N 3.601 123.949 120.500 -0.253 0.000 2.748 224 R HA 0.212 4.552 4.340 0.000 0.000 0.395 224 R C 0.088 176.342 176.300 -0.077 0.000 1.128 224 R CA -0.075 55.971 56.100 -0.091 0.000 1.042 224 R CB 0.072 30.209 30.300 -0.272 0.000 1.392 224 R HN 0.591 nan 8.270 nan 0.000 0.582 225 F N -0.549 119.534 119.950 0.221 0.000 2.365 225 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 225 F C 2.331 178.256 175.800 0.208 0.000 1.090 225 F CA 0.747 58.867 58.000 0.199 0.000 1.408 225 F CB -0.018 39.110 39.000 0.213 0.000 1.060 225 F HN 0.009 nan 8.300 nan 0.000 0.534 226 V N 1.468 121.614 119.914 0.386 0.000 2.469 226 V HA -0.301 3.819 4.120 0.000 0.000 0.251 226 V C 2.266 178.520 176.094 0.267 0.000 1.064 226 V CA 2.567 65.073 62.300 0.343 0.000 1.066 226 V CB -0.483 31.586 31.823 0.410 0.000 0.667 226 V HN 0.577 nan 8.190 nan 0.000 0.461 227 E N -1.243 119.101 120.200 0.239 0.000 2.150 227 E HA -0.194 4.156 4.350 0.000 0.000 0.193 227 E C 1.996 178.663 176.600 0.112 0.000 0.985 227 E CA 1.738 58.239 56.400 0.168 0.000 0.814 227 E CB -0.660 29.143 29.700 0.171 0.000 0.752 227 E HN 0.559 nan 8.360 nan 0.000 0.466 228 T N 0.923 115.553 114.554 0.128 0.000 2.812 228 T HA -0.059 4.291 4.350 0.000 0.000 0.264 228 T C 2.033 176.726 174.700 -0.011 0.000 1.042 228 T CA 1.147 63.278 62.100 0.051 0.000 1.140 228 T CB -0.116 68.816 68.868 0.107 0.000 0.870 228 T HN 0.038 nan 8.240 nan 0.000 0.445 229 V N 1.883 121.868 119.914 0.119 0.000 2.287 229 V HA -0.203 3.917 4.120 0.000 0.000 0.248 229 V C 2.887 179.044 176.094 0.105 0.000 1.053 229 V CA 1.893 64.302 62.300 0.180 0.000 1.027 229 V CB -1.182 30.786 31.823 0.242 0.000 0.646 229 V HN 0.527 nan 8.190 nan 0.000 0.447 230 A N -0.245 122.634 122.820 0.098 0.000 1.898 230 A HA -0.033 4.287 4.320 0.000 0.000 0.216 230 A C 2.406 180.021 177.584 0.050 0.000 1.181 230 A CA 1.922 54.011 52.037 0.087 0.000 0.620 230 A CB -0.738 18.327 19.000 0.109 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.442 231 A N -0.254 122.568 122.820 0.002 0.000 1.898 231 A HA -0.010 4.310 4.320 0.000 0.000 0.216 231 A C 2.157 179.709 177.584 -0.054 0.000 1.181 231 A CA 1.435 53.467 52.037 -0.009 0.000 0.620 231 A CB -0.569 18.414 19.000 -0.028 0.000 0.819 231 A HN 0.459 nan 8.150 nan 0.000 0.442 232 L N -0.884 120.167 121.223 -0.288 0.000 2.093 232 L HA -0.164 4.176 4.340 0.000 0.000 0.208 232 L C 3.087 179.747 176.870 -0.350 0.000 1.085 232 L CA 0.933 55.440 54.840 -0.554 0.000 0.755 232 L CB -0.509 40.703 42.059 -1.411 0.000 0.904 232 L HN 0.447 nan 8.230 nan 0.000 0.435 233 A N -0.962 121.769 122.820 -0.149 0.000 1.902 233 A HA -0.273 4.047 4.320 0.000 0.000 0.217 233 A C 2.290 179.949 177.584 0.124 0.000 1.181 233 A CA 1.589 53.740 52.037 0.190 0.000 0.623 233 A CB -0.887 18.262 19.000 0.249 0.000 0.818 233 A HN 0.474 nan 8.150 nan 0.000 0.443 234 H N -1.315 117.775 119.070 0.032 0.000 2.353 234 H HA -0.213 4.343 4.556 0.000 0.000 0.300 234 H C 2.087 177.439 175.328 0.040 0.000 1.090 234 H CA 2.253 58.322 56.048 0.033 0.000 1.327 234 H CB -0.295 29.486 29.762 0.031 0.000 1.383 234 H HN 0.723 nan 8.280 nan 0.000 0.508 235 H N 0.692 119.795 119.070 0.055 0.000 2.352 235 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 235 H C 1.805 177.114 175.328 -0.032 0.000 1.097 235 H CA 1.940 57.995 56.048 0.011 0.000 1.311 235 H CB 0.208 29.971 29.762 0.003 0.000 1.377 235 H HN 0.330 nan 8.280 nan 0.000 0.504 236 E N -0.227 119.947 120.200 -0.043 0.000 2.489 236 E HA 0.083 4.433 4.350 0.000 0.000 0.193 236 E C 0.962 177.521 176.600 -0.068 0.000 1.057 236 E CA 0.619 56.989 56.400 -0.051 0.000 0.866 236 E CB 0.049 29.820 29.700 0.118 0.000 0.916 236 E HN 0.669 nan 8.360 nan 0.000 0.500 237 G N 2.966 111.702 108.800 -0.107 0.000 2.338 237 G HA2 -0.287 3.673 3.960 0.000 0.000 0.296 237 G HA3 -0.287 3.673 3.960 0.000 0.000 0.296 237 G C 0.568 175.443 174.900 -0.041 0.000 1.040 237 G CA 0.956 45.987 45.100 -0.114 0.000 1.004 237 G HN 0.400 nan 8.290 nan 0.000 0.509 238 M N -1.812 117.796 119.600 0.013 0.000 2.747 238 M HA 0.483 4.963 4.480 0.000 0.000 0.402 238 M C 1.520 177.845 176.300 0.041 0.000 1.238 238 M CA 0.334 55.654 55.300 0.033 0.000 0.877 238 M CB 0.412 33.053 32.600 0.069 0.000 1.424 238 M HN 0.226 nan 8.290 nan 0.000 0.511 239 G N 1.546 110.367 108.800 0.035 0.000 2.505 239 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 239 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 239 G C 1.429 176.323 174.900 -0.010 0.000 1.145 239 G CA 1.402 46.521 45.100 0.032 0.000 0.761 239 G HN 0.685 nan 8.290 nan 0.000 0.571 240 A N 0.391 123.199 122.820 -0.021 0.000 2.024 240 A HA -0.018 4.302 4.320 0.000 0.000 0.220 240 A C 2.359 179.909 177.584 -0.055 0.000 1.164 240 A CA 1.503 53.516 52.037 -0.041 0.000 0.643 240 A CB -0.261 18.717 19.000 -0.037 0.000 0.806 240 A HN 0.406 nan 8.150 nan 0.000 0.451 241 R N -1.181 119.290 120.500 -0.049 0.000 2.317 241 R HA 0.241 4.581 4.340 0.000 0.000 0.208 241 R C -0.734 175.507 176.300 -0.097 0.000 0.914 241 R CA -0.031 56.027 56.100 -0.070 0.000 1.060 241 R CB 0.409 30.674 30.300 -0.059 0.000 1.015 241 R HN 0.299 nan 8.270 nan 0.000 0.498 242 V N 0.394 120.256 119.914 -0.086 0.000 2.555 242 V HA 0.377 4.497 4.120 0.000 0.000 0.302 242 V C -0.107 175.902 176.094 -0.143 0.000 1.038 242 V CA -0.629 61.607 62.300 -0.107 0.000 0.887 242 V CB 2.142 33.956 31.823 -0.015 0.000 0.991 242 V HN -0.011 nan 8.190 nan 0.000 0.434 243 T N 3.156 117.615 114.554 -0.160 0.000 2.886 243 T HA 0.708 5.058 4.350 0.000 0.000 0.292 243 T C -0.423 174.163 174.700 -0.190 0.000 1.012 243 T CA -0.383 61.594 62.100 -0.205 0.000 0.982 243 T CB 1.784 70.564 68.868 -0.146 0.000 1.018 243 T HN 0.922 nan 8.240 nan 0.000 0.451 244 A N 2.405 125.036 122.820 -0.314 0.000 2.277 244 A HA 0.705 5.025 4.320 0.000 0.000 0.318 244 A C 0.221 177.759 177.584 -0.076 0.000 1.339 244 A CA -0.567 51.368 52.037 -0.169 0.000 0.875 244 A CB 0.474 19.340 19.000 -0.223 0.000 1.158 244 A HN 0.668 nan 8.150 nan 0.000 0.514 245 S N 1.905 117.581 115.700 -0.040 0.000 2.586 245 S HA 0.539 5.009 4.470 0.000 0.000 0.274 245 S C 0.801 175.375 174.600 -0.043 0.000 1.281 245 S CA -0.258 57.867 58.200 -0.125 0.000 1.035 245 S CB 0.272 63.322 63.200 -0.250 0.000 0.962 245 S HN 0.857 nan 8.310 nan 0.000 0.512 246 H N 0.653 119.684 119.070 -0.064 0.000 4.783 246 H HA -0.272 4.284 4.556 -0.000 0.000 0.059 246 H C 1.178 176.531 175.328 0.042 0.000 0.608 246 H CA 2.274 58.293 56.048 -0.050 0.000 0.928 246 H CB -2.164 27.552 29.762 -0.076 0.000 0.441 246 H HN 1.058 nan 8.280 nan 0.000 0.808 247 T N -0.639 114.057 114.554 0.236 0.000 3.760 247 T HA -0.245 4.105 4.350 0.000 0.000 0.366 247 T C 1.114 175.863 174.700 0.082 0.000 0.761 247 T CA 2.637 64.849 62.100 0.188 0.000 1.887 247 T CB -2.553 66.476 68.868 0.268 0.000 1.811 247 T HN 0.972 nan 8.240 nan 0.000 0.749 248 T N -2.415 112.176 114.554 0.061 0.000 2.962 248 T HA 0.216 4.566 4.350 0.000 0.000 0.270 248 T C 2.266 176.947 174.700 -0.031 0.000 1.088 248 T CA 1.045 63.151 62.100 0.009 0.000 1.127 248 T CB -0.479 68.374 68.868 -0.024 0.000 0.883 248 T HN 1.063 nan 8.240 nan 0.000 0.493 249 A N 1.482 124.268 122.820 -0.056 0.000 2.019 249 A HA 0.106 4.426 4.320 0.000 0.000 0.219 249 A C 2.364 179.659 177.584 -0.483 0.000 1.164 249 A CA 1.478 53.452 52.037 -0.104 0.000 0.644 249 A CB -0.846 18.183 19.000 0.049 0.000 0.805 249 A HN 0.566 nan 8.150 nan 0.000 0.449 250 M N -1.434 117.782 119.600 -0.640 0.000 2.279 250 M HA -0.207 4.273 4.480 0.000 0.000 0.264 250 M C 1.906 177.949 176.300 -0.427 0.000 1.062 250 M CA 2.007 56.710 55.300 -0.995 0.000 1.099 250 M CB -0.275 32.096 32.600 -0.381 0.000 1.394 250 M HN 0.710 nan 8.290 nan 0.000 0.426 251 H N -0.746 118.175 119.070 -0.248 0.000 2.489 251 H HA -0.022 4.534 4.556 -0.000 0.000 0.293 251 H C 1.310 176.598 175.328 -0.067 0.000 1.066 251 H CA 1.938 57.922 56.048 -0.107 0.000 1.305 251 H CB 0.258 29.984 29.762 -0.060 0.000 1.386 251 H HN 0.305 nan 8.280 nan 0.000 0.551 252 S N -0.157 115.532 115.700 -0.019 0.000 2.539 252 S HA 0.103 4.573 4.470 0.000 0.000 0.221 252 S C -0.638 174.058 174.600 0.159 0.000 0.987 252 S CA -0.484 57.751 58.200 0.059 0.000 0.929 252 S CB 0.081 63.345 63.200 0.107 0.000 0.832 252 S HN 0.228 nan 8.310 nan 0.000 0.492 253 Y N 3.968 124.299 120.300 0.052 0.000 2.379 253 Y HA 0.237 4.787 4.550 0.000 0.000 0.337 253 Y C 0.933 176.859 175.900 0.045 0.000 1.238 253 Y CA -2.089 56.057 58.100 0.077 0.000 1.405 253 Y CB -0.101 38.469 38.460 0.184 0.000 1.310 253 Y HN 0.284 nan 8.280 nan 0.000 0.569 254 N N -0.780 118.048 118.700 0.212 0.000 2.444 254 N HA 0.219 4.959 4.740 0.000 0.000 0.255 254 N C 1.102 176.682 175.510 0.116 0.000 1.255 254 N CA 0.162 53.279 53.050 0.112 0.000 0.933 254 N CB 0.523 39.049 38.487 0.065 0.000 1.143 254 N HN 0.691 nan 8.380 nan 0.000 0.453 255 G N -0.507 108.318 108.800 0.042 0.000 2.422 255 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 255 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 255 G C 1.325 176.215 174.900 -0.015 0.000 1.140 255 G CA 0.657 45.752 45.100 -0.007 0.000 0.775 255 G HN 0.770 nan 8.290 nan 0.000 0.545 256 A N 0.207 123.036 122.820 0.015 0.000 1.873 256 A HA -0.013 4.307 4.320 0.000 0.000 0.215 256 A C 2.194 179.792 177.584 0.024 0.000 1.186 256 A CA 1.644 53.687 52.037 0.009 0.000 0.616 256 A CB -0.702 18.311 19.000 0.022 0.000 0.823 256 A HN 0.450 nan 8.150 nan 0.000 0.442 257 Y N 1.463 121.738 120.300 -0.042 0.000 2.181 257 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 257 Y C 2.560 178.453 175.900 -0.011 0.000 1.146 257 Y CA 2.252 60.317 58.100 -0.059 0.000 1.164 257 Y CB -0.836 37.541 38.460 -0.138 0.000 0.982 257 Y HN 0.303 nan 8.280 nan 0.000 0.515 258 T N -0.867 113.640 114.554 -0.077 0.000 2.720 258 T HA -0.244 4.106 4.350 0.000 0.000 0.268 258 T C 2.164 176.758 174.700 -0.176 0.000 1.037 258 T CA 1.666 63.712 62.100 -0.089 0.000 1.144 258 T CB -0.673 68.198 68.868 0.005 0.000 0.864 258 T HN 0.420 nan 8.240 nan 0.000 0.444 259 S N 0.778 116.368 115.700 -0.183 0.000 2.368 259 S HA -0.135 4.335 4.470 0.000 0.000 0.225 259 S C 2.274 176.823 174.600 -0.085 0.000 1.030 259 S CA 0.893 58.999 58.200 -0.158 0.000 0.999 259 S CB -0.263 62.864 63.200 -0.122 0.000 0.844 259 S HN 0.238 nan 8.310 nan 0.000 0.459 260 R N 0.765 121.189 120.500 -0.127 0.000 2.073 260 R HA -0.049 4.291 4.340 0.000 0.000 0.234 260 R C 2.365 178.584 176.300 -0.134 0.000 1.134 260 R CA 1.648 57.679 56.100 -0.115 0.000 0.952 260 R CB -1.336 28.895 30.300 -0.115 0.000 0.850 260 R HN 0.517 nan 8.270 nan 0.000 0.433 261 L N 0.463 121.519 121.223 -0.279 0.000 2.042 261 L HA -0.115 4.225 4.340 0.000 0.000 0.210 261 L C 2.197 179.084 176.870 0.029 0.000 1.076 261 L CA 1.708 56.424 54.840 -0.206 0.000 0.749 261 L CB -0.734 41.092 42.059 -0.388 0.000 0.893 261 L HN 0.138 nan 8.230 nan 0.000 0.432 262 F N -0.218 119.645 119.950 -0.145 0.000 2.202 262 F HA -0.265 4.262 4.527 0.000 0.000 0.301 262 F C 2.746 178.509 175.800 -0.062 0.000 1.082 262 F CA 1.416 59.361 58.000 -0.092 0.000 1.313 262 F CB -0.178 38.768 39.000 -0.090 0.000 1.024 262 F HN 0.136 nan 8.300 nan 0.000 0.495 263 R N 0.567 121.120 120.500 0.088 0.000 2.073 263 R HA -0.217 4.123 4.340 0.000 0.000 0.234 263 R C 2.228 178.518 176.300 -0.017 0.000 1.134 263 R CA 1.741 57.856 56.100 0.025 0.000 0.952 263 R CB -0.576 29.726 30.300 0.002 0.000 0.850 263 R HN 0.349 nan 8.270 nan 0.000 0.433 264 L N 1.131 122.334 121.223 -0.033 0.000 2.056 264 L HA -0.099 4.241 4.340 0.000 0.000 0.207 264 L C 2.005 178.863 176.870 -0.020 0.000 1.078 264 L CA 1.586 56.393 54.840 -0.055 0.000 0.749 264 L CB -0.382 41.648 42.059 -0.047 0.000 0.901 264 L HN 0.245 nan 8.230 nan 0.000 0.433 265 L N -0.458 120.750 121.223 -0.025 0.000 2.042 265 L HA -0.225 4.115 4.340 0.000 0.000 0.210 265 L C 2.652 179.522 176.870 -0.000 0.000 1.076 265 L CA 1.665 56.506 54.840 0.001 0.000 0.749 265 L CB -0.795 41.157 42.059 -0.179 0.000 0.893 265 L HN 0.287 nan 8.230 nan 0.000 0.432 266 K N 0.695 121.064 120.400 -0.052 0.000 2.026 266 K HA -0.130 4.190 4.320 0.000 0.000 0.208 266 K C 2.078 178.691 176.600 0.022 0.000 1.048 266 K CA 1.671 57.945 56.287 -0.021 0.000 0.929 266 K CB -0.262 32.228 32.500 -0.018 0.000 0.713 266 K HN 0.105 nan 8.250 nan 0.000 0.439 267 M N 0.467 120.082 119.600 0.024 0.000 2.149 267 M HA -0.165 4.315 4.480 0.000 0.000 0.261 267 M C 2.128 178.536 176.300 0.179 0.000 1.064 267 M CA 2.004 57.347 55.300 0.071 0.000 1.102 267 M CB -0.422 32.170 32.600 -0.015 0.000 1.369 267 M HN 0.315 nan 8.290 nan 0.000 0.408 268 S N -0.412 115.374 115.700 0.143 0.000 2.428 268 S HA 0.030 4.500 4.470 0.000 0.000 0.230 268 S C 1.745 176.412 174.600 0.112 0.000 1.014 268 S CA 0.894 59.207 58.200 0.188 0.000 0.957 268 S CB -0.670 62.611 63.200 0.133 0.000 0.784 268 S HN 0.680 nan 8.310 nan 0.000 0.499 269 G N 1.713 110.557 108.800 0.073 0.000 2.155 269 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 269 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 269 G C 0.163 175.067 174.900 0.007 0.000 0.983 269 G CA 0.386 45.506 45.100 0.034 0.000 0.676 269 G HN 1.142 nan 8.290 nan 0.000 0.528 270 I N -2.130 118.441 120.570 0.001 0.000 2.945 270 I HA 0.515 4.685 4.170 0.000 0.000 0.292 270 I C 0.133 176.139 176.117 -0.185 0.000 1.093 270 I CA -0.947 60.290 61.300 -0.106 0.000 1.336 270 I CB 0.560 38.459 38.000 -0.168 0.000 1.435 270 I HN -0.002 nan 8.210 nan 0.000 0.593 271 N N 2.526 121.053 118.700 -0.289 0.000 2.472 271 N HA 0.506 5.246 4.740 0.000 0.000 0.289 271 N C -1.431 173.761 175.510 -0.530 0.000 1.156 271 N CA -0.213 52.692 53.050 -0.242 0.000 0.940 271 N CB 1.719 40.118 38.487 -0.146 0.000 1.200 271 N HN 0.459 nan 8.380 nan 0.000 0.511 272 F N 0.020 119.945 119.950 -0.041 0.000 2.540 272 F HA 0.408 4.935 4.527 0.000 0.000 0.317 272 F C -0.048 175.742 175.800 -0.016 0.000 1.104 272 F CA -0.872 57.114 58.000 -0.024 0.000 0.913 272 F CB 1.757 40.741 39.000 -0.027 0.000 1.170 272 F HN -0.036 nan 8.300 nan 0.000 0.450 273 V N 2.787 122.769 119.914 0.113 0.000 2.448 273 V HA 0.816 4.936 4.120 0.000 0.000 0.295 273 V C -0.337 175.776 176.094 0.032 0.000 1.025 273 V CA -0.784 61.550 62.300 0.057 0.000 0.859 273 V CB 1.485 33.295 31.823 -0.022 0.000 0.988 273 V HN 0.882 nan 8.190 nan 0.000 0.431 274 A N 4.017 126.914 122.820 0.127 0.000 2.337 274 A HA 0.793 5.113 4.320 0.000 0.000 0.329 274 A C -0.252 177.312 177.584 -0.033 0.000 1.146 274 A CA -0.675 51.419 52.037 0.096 0.000 0.800 274 A CB 0.799 19.968 19.000 0.280 0.000 1.220 274 A HN 0.727 nan 8.150 nan 0.000 0.472 275 N N 2.829 121.424 118.700 -0.174 0.000 2.904 275 N HA 0.259 4.999 4.740 0.000 0.000 0.257 275 N C -2.445 172.904 175.510 -0.268 0.000 1.363 275 N CA -1.299 51.598 53.050 -0.255 0.000 0.856 275 N CB 1.435 39.729 38.487 -0.322 0.000 1.166 275 N HN 0.252 nan 8.380 nan 0.000 0.499 276 P HA -0.157 nan 4.420 nan 0.000 0.216 276 P C 1.575 178.704 177.300 -0.284 0.000 1.157 276 P CA 1.086 63.949 63.100 -0.395 0.000 0.880 276 P CB 0.537 31.858 31.700 -0.630 0.000 0.791 277 L N -1.554 119.454 121.223 -0.358 0.000 2.046 277 L HA -0.137 4.204 4.340 0.000 0.000 0.208 277 L C 2.408 179.134 176.870 -0.241 0.000 1.077 277 L CA 1.346 55.980 54.840 -0.343 0.000 0.747 277 L CB -1.036 40.627 42.059 -0.660 0.000 0.896 277 L HN -0.119 nan 8.230 nan 0.000 0.432 278 V N -0.309 119.436 119.914 -0.282 0.000 2.535 278 V HA -0.146 3.974 4.120 0.000 0.000 0.246 278 V C 2.161 178.269 176.094 0.023 0.000 1.045 278 V CA 1.280 63.556 62.300 -0.040 0.000 1.058 278 V CB -0.564 31.234 31.823 -0.041 0.000 0.689 278 V HN 0.437 nan 8.190 nan 0.000 0.461 279 N N 0.313 118.986 118.700 -0.044 0.000 2.120 279 N HA -0.137 4.603 4.740 0.000 0.000 0.188 279 N C 1.689 177.169 175.510 -0.050 0.000 1.024 279 N CA 1.434 54.455 53.050 -0.049 0.000 0.852 279 N CB -0.381 38.071 38.487 -0.059 0.000 1.003 279 N HN 0.423 nan 8.380 nan 0.000 0.424 280 I N 0.758 121.305 120.570 -0.038 0.000 2.493 280 I HA -0.214 3.956 4.170 0.000 0.000 0.254 280 I C 2.185 178.335 176.117 0.056 0.000 1.160 280 I CA 1.301 62.589 61.300 -0.020 0.000 1.445 280 I CB -0.327 37.657 38.000 -0.025 0.000 1.086 280 I HN 0.176 nan 8.210 nan 0.000 0.433 281 H N 0.161 119.236 119.070 0.008 0.000 2.343 281 H HA 0.051 4.607 4.556 0.000 0.000 0.303 281 H C 1.781 177.124 175.328 0.025 0.000 1.068 281 H CA 1.986 58.063 56.048 0.049 0.000 1.359 281 H CB -0.248 29.612 29.762 0.163 0.000 1.402 281 H HN 0.329 nan 8.280 nan 0.000 0.515 282 L N 0.021 121.101 121.223 -0.238 0.000 2.477 282 L HA 0.111 4.451 4.340 0.000 0.000 0.220 282 L C 0.542 177.327 176.870 -0.141 0.000 1.106 282 L CA -0.055 54.610 54.840 -0.291 0.000 0.851 282 L CB -0.026 41.896 42.059 -0.228 0.000 0.994 282 L HN 0.232 nan 8.230 nan 0.000 0.462 283 Q N 0.036 119.777 119.800 -0.099 0.000 2.260 283 Q HA 0.331 4.671 4.340 0.000 0.000 0.238 283 Q C 1.050 177.005 176.000 -0.075 0.000 0.948 283 Q CA 0.542 56.303 55.803 -0.070 0.000 0.895 283 Q CB 0.960 29.642 28.738 -0.094 0.000 1.218 283 Q HN 0.283 nan 8.270 nan 0.000 0.470 284 G N 1.233 110.012 108.800 -0.035 0.000 2.168 284 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 284 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 284 G C 0.854 175.695 174.900 -0.099 0.000 0.977 284 G CA 0.391 45.465 45.100 -0.044 0.000 0.659 284 G HN 0.460 nan 8.290 nan 0.000 0.533 285 R N -0.774 119.622 120.500 -0.173 0.000 2.280 285 R HA 0.138 4.478 4.340 0.000 0.000 0.207 285 R C 1.619 177.589 176.300 -0.550 0.000 1.043 285 R CA 1.024 56.894 56.100 -0.384 0.000 1.006 285 R CB -0.350 29.643 30.300 -0.511 0.000 0.885 285 R HN 0.559 nan 8.270 nan 0.000 0.467 286 F N 0.186 120.114 119.950 -0.038 0.000 2.721 286 F HA 0.165 4.692 4.527 0.000 0.000 0.301 286 F C 0.559 176.337 175.800 -0.037 0.000 1.096 286 F CA -0.471 57.511 58.000 -0.028 0.000 1.308 286 F CB 0.242 39.237 39.000 -0.009 0.000 1.086 286 F HN -0.236 nan 8.300 nan 0.000 0.587 287 D N 0.043 120.470 120.400 0.045 0.000 2.329 287 D HA 0.181 4.821 4.640 0.000 0.000 0.246 287 D C 1.214 177.459 176.300 -0.091 0.000 1.111 287 D CA 0.378 54.376 54.000 -0.004 0.000 0.941 287 D CB 1.504 42.282 40.800 -0.036 0.000 1.169 287 D HN 0.084 nan 8.370 nan 0.000 0.441 288 T N -1.535 112.973 114.554 -0.077 0.000 3.555 288 T HA 0.187 4.537 4.350 0.000 0.000 0.201 288 T C -0.166 174.351 174.700 -0.305 0.000 0.850 288 T CA 0.154 62.182 62.100 -0.121 0.000 1.646 288 T CB -0.114 68.775 68.868 0.034 0.000 1.774 288 T HN 0.356 nan 8.240 nan 0.000 0.447 289 Y N 2.195 122.508 120.300 0.022 0.000 2.441 289 Y HA 0.592 5.142 4.550 0.000 0.000 0.334 289 Y C -2.235 173.679 175.900 0.024 0.000 1.061 289 Y CA -2.240 55.873 58.100 0.021 0.000 1.032 289 Y CB 1.191 39.660 38.460 0.015 0.000 1.266 289 Y HN 0.425 nan 8.280 nan 0.000 0.441 290 P HA 0.273 nan 4.420 nan 0.000 0.272 290 P C -1.329 176.002 177.300 0.051 0.000 1.240 290 P CA -0.614 62.589 63.100 0.171 0.000 0.791 290 P CB 1.387 33.160 31.700 0.122 0.000 0.978 291 K N 1.084 121.491 120.400 0.012 0.000 2.323 291 K HA 0.223 4.543 4.320 0.000 0.000 0.259 291 K C 0.506 177.108 176.600 0.002 0.000 0.947 291 K CA -0.815 55.436 56.287 -0.060 0.000 0.819 291 K CB 1.332 33.728 32.500 -0.174 0.000 1.109 291 K HN 0.483 nan 8.250 nan 0.000 0.429 292 R N 3.127 123.638 120.500 0.018 0.000 2.641 292 R HA 0.167 4.507 4.340 0.000 0.000 0.269 292 R C 0.300 176.558 176.300 -0.070 0.000 1.074 292 R CA -0.115 56.018 56.100 0.055 0.000 1.133 292 R CB 0.739 31.118 30.300 0.131 0.000 1.029 292 R HN 0.652 nan 8.270 nan 0.000 0.488 293 R N 0.797 121.208 120.500 -0.149 0.000 2.062 293 R HA 0.015 4.355 4.340 0.000 0.000 0.229 293 R C 1.039 177.064 176.300 -0.459 0.000 1.128 293 R CA 1.335 57.277 56.100 -0.263 0.000 0.960 293 R CB -0.280 29.924 30.300 -0.161 0.000 0.855 293 R HN 1.060 nan 8.270 nan 0.000 0.432 294 G N 0.317 108.500 108.800 -1.029 0.000 2.136 294 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 294 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 294 G C -0.160 174.531 174.900 -0.349 0.000 0.989 294 G CA -0.110 44.624 45.100 -0.611 0.000 0.682 294 G HN 0.097 nan 8.290 nan 0.000 0.522 295 I N 0.704 121.080 120.570 -0.324 0.000 2.488 295 I HA 0.561 4.731 4.170 0.000 0.000 0.299 295 I C 1.247 177.425 176.117 0.101 0.000 0.984 295 I CA -0.334 60.934 61.300 -0.055 0.000 1.250 295 I CB 1.502 39.484 38.000 -0.030 0.000 1.389 295 I HN 0.097 nan 8.210 nan 0.000 0.488 296 T N 3.877 118.487 114.554 0.093 0.000 2.680 296 T HA 0.091 4.441 4.350 0.000 0.000 0.314 296 T C 0.749 175.517 174.700 0.113 0.000 1.045 296 T CA -0.192 61.965 62.100 0.096 0.000 1.025 296 T CB 0.265 69.181 68.868 0.080 0.000 1.000 296 T HN 0.467 nan 8.240 nan 0.000 0.535 297 R N 2.459 123.005 120.500 0.077 0.000 4.576 297 R HA 0.140 4.480 4.340 0.000 0.000 0.185 297 R C 1.548 177.908 176.300 0.100 0.000 1.837 297 R CA -0.338 55.817 56.100 0.092 0.000 1.520 297 R CB -0.587 29.779 30.300 0.111 0.000 1.403 297 R HN 0.392 nan 8.270 nan 0.000 0.831 298 V N 1.125 121.102 119.914 0.105 0.000 2.287 298 V HA -0.355 3.765 4.120 0.000 0.000 0.248 298 V C 2.550 178.691 176.094 0.079 0.000 1.053 298 V CA 1.949 64.309 62.300 0.100 0.000 1.027 298 V CB -0.411 31.524 31.823 0.187 0.000 0.646 298 V HN 0.537 nan 8.190 nan 0.000 0.447 299 K N 0.002 120.451 120.400 0.081 0.000 2.032 299 K HA -0.266 4.054 4.320 0.000 0.000 0.209 299 K C 2.102 178.740 176.600 0.063 0.000 1.048 299 K CA 2.090 58.413 56.287 0.059 0.000 0.927 299 K CB -0.104 32.423 32.500 0.046 0.000 0.712 299 K HN 0.461 nan 8.250 nan 0.000 0.441 300 E N 0.426 120.672 120.200 0.077 0.000 2.106 300 E HA -0.127 4.223 4.350 0.000 0.000 0.192 300 E C 1.959 178.723 176.600 0.273 0.000 0.984 300 E CA 1.446 57.911 56.400 0.108 0.000 0.806 300 E CB -0.083 29.603 29.700 -0.023 0.000 0.750 300 E HN 0.344 nan 8.360 nan 0.000 0.458 301 M N -0.199 119.534 119.600 0.222 0.000 2.086 301 M HA -0.146 4.334 4.480 0.000 0.000 0.261 301 M C 2.053 178.372 176.300 0.033 0.000 1.067 301 M CA 1.317 56.645 55.300 0.047 0.000 1.116 301 M CB -0.288 32.233 32.600 -0.132 0.000 1.348 301 M HN 0.112 nan 8.290 nan 0.000 0.407 302 L N -0.263 120.987 121.223 0.046 0.000 2.046 302 L HA -0.220 4.120 4.340 0.000 0.000 0.208 302 L C 2.237 179.136 176.870 0.048 0.000 1.077 302 L CA 1.429 56.297 54.840 0.047 0.000 0.747 302 L CB -0.663 41.427 42.059 0.051 0.000 0.896 302 L HN 0.343 nan 8.230 nan 0.000 0.432 303 E N -0.581 119.654 120.200 0.059 0.000 2.204 303 E HA -0.140 4.210 4.350 0.000 0.000 0.194 303 E C 1.948 178.584 176.600 0.059 0.000 0.989 303 E CA 1.157 57.587 56.400 0.051 0.000 0.824 303 E CB 0.049 29.775 29.700 0.043 0.000 0.756 303 E HN 0.322 nan 8.360 nan 0.000 0.477 304 S N -0.840 114.914 115.700 0.090 0.000 2.575 304 S HA 0.157 4.627 4.470 0.000 0.000 0.215 304 S C 1.146 175.764 174.600 0.030 0.000 0.966 304 S CA 0.439 58.695 58.200 0.092 0.000 0.911 304 S CB 0.934 64.259 63.200 0.209 0.000 0.780 304 S HN 0.477 nan 8.310 nan 0.000 0.514 305 G N 1.817 110.622 108.800 0.008 0.000 2.160 305 G HA2 -0.253 3.707 3.960 0.000 0.000 0.251 305 G HA3 -0.253 3.707 3.960 0.000 0.000 0.251 305 G C -0.005 174.861 174.900 -0.057 0.000 1.008 305 G CA -0.122 44.964 45.100 -0.024 0.000 0.724 305 G HN 0.517 nan 8.290 nan 0.000 0.514 306 I N 0.561 121.086 120.570 -0.075 0.000 2.342 306 I HA 0.179 4.349 4.170 0.000 0.000 0.291 306 I C 0.628 176.697 176.117 -0.080 0.000 1.010 306 I CA -0.856 60.389 61.300 -0.091 0.000 1.308 306 I CB 1.089 38.953 38.000 -0.226 0.000 1.400 306 I HN 0.139 nan 8.210 nan 0.000 0.488 307 N N 5.894 124.558 118.700 -0.060 0.000 2.431 307 N HA 0.239 4.979 4.740 0.000 0.000 0.265 307 N C -1.081 174.447 175.510 0.030 0.000 1.184 307 N CA 0.160 53.128 53.050 -0.137 0.000 0.943 307 N CB 0.790 39.185 38.487 -0.154 0.000 1.080 307 N HN 0.371 nan 8.380 nan 0.000 0.477 308 V N 4.222 124.144 119.914 0.013 0.000 2.925 308 V HA 0.775 4.895 4.120 0.000 0.000 0.311 308 V C -0.646 175.496 176.094 0.079 0.000 1.104 308 V CA -0.494 61.866 62.300 0.100 0.000 0.954 308 V CB 1.005 32.865 31.823 0.062 0.000 1.022 308 V HN 1.033 nan 8.190 nan 0.000 0.427 309 C N 3.462 122.782 119.300 0.033 0.000 3.332 309 C HA 0.826 5.286 4.460 0.000 0.000 0.329 309 C C -1.468 173.559 174.990 0.061 0.000 1.434 309 C CA -0.905 58.081 59.018 -0.053 0.000 1.314 309 C CB 1.423 29.183 27.740 0.034 0.000 1.664 309 C HN 0.682 nan 8.230 nan 0.000 0.457 310 F N 1.086 121.040 119.950 0.007 0.000 2.495 310 F HA 0.777 5.304 4.527 -0.000 0.000 0.327 310 F C 0.795 176.571 175.800 -0.039 0.000 1.103 310 F CA -0.316 57.664 58.000 -0.033 0.000 0.949 310 F CB 1.833 40.806 39.000 -0.045 0.000 1.142 310 F HN 1.147 nan 8.300 nan 0.000 0.457 311 G N 0.558 109.427 108.800 0.115 0.000 2.511 311 G HA2 0.234 4.194 3.960 0.000 0.000 0.318 311 G HA3 0.234 4.194 3.960 0.000 0.000 0.318 311 G C 0.039 174.934 174.900 -0.009 0.000 1.210 311 G CA -0.224 44.909 45.100 0.055 0.000 0.969 311 G HN 0.695 nan 8.290 nan 0.000 0.484 312 H N -0.394 118.650 119.070 -0.043 0.000 2.448 312 H HA -0.018 4.538 4.556 0.000 0.000 0.292 312 H C 1.584 176.845 175.328 -0.112 0.000 1.035 312 H CA 1.728 57.723 56.048 -0.088 0.000 1.349 312 H CB 0.430 30.182 29.762 -0.017 0.000 1.425 312 H HN 0.780 nan 8.280 nan 0.000 0.539 313 D N -0.492 120.001 120.400 0.154 0.000 4.195 313 D HA -0.191 4.449 4.640 0.000 0.000 0.198 313 D C -0.337 176.141 176.300 0.297 0.000 1.063 313 D CA 1.696 55.807 54.000 0.185 0.000 2.321 313 D CB -1.281 39.512 40.800 -0.012 0.000 1.163 313 D HN 0.361 nan 8.370 nan 0.000 0.415 314 S N -0.708 115.142 115.700 0.251 0.000 2.548 314 S HA 0.715 5.185 4.470 0.000 0.000 0.286 314 S C -0.634 174.187 174.600 0.368 0.000 1.098 314 S CA -0.521 57.855 58.200 0.295 0.000 0.930 314 S CB 2.947 66.350 63.200 0.339 0.000 1.070 314 S HN 0.308 nan 8.310 nan 0.000 0.480 315 V N 3.215 123.309 119.914 0.300 0.000 2.482 315 V HA 0.477 4.597 4.120 0.000 0.000 0.295 315 V C -0.320 176.045 176.094 0.451 0.000 1.026 315 V CA -0.593 61.898 62.300 0.319 0.000 0.856 315 V CB 0.764 32.632 31.823 0.075 0.000 1.001 315 V HN 1.075 nan 8.190 nan 0.000 0.424 316 F N 3.917 124.052 119.950 0.309 0.000 2.969 316 F HA -0.250 4.277 4.527 0.000 0.000 0.273 316 F C 0.199 176.128 175.800 0.215 0.000 0.986 316 F CA 0.776 58.923 58.000 0.244 0.000 0.926 316 F CB -0.181 38.972 39.000 0.255 0.000 0.887 316 F HN 0.876 nan 8.300 nan 0.000 0.816 317 D N -0.135 120.523 120.400 0.430 0.000 2.732 317 D HA 0.452 5.092 4.640 0.000 0.000 0.292 317 D C -2.518 173.945 176.300 0.273 0.000 1.135 317 D CA -1.616 52.579 54.000 0.324 0.000 1.071 317 D CB 0.812 41.848 40.800 0.393 0.000 1.457 317 D HN -0.165 nan 8.370 nan 0.000 0.547 318 P HA -0.012 nan 4.420 nan 0.000 0.222 318 P C 0.724 177.911 177.300 -0.188 0.000 1.147 318 P CA 1.131 64.132 63.100 -0.166 0.000 0.790 318 P CB 0.085 31.450 31.700 -0.558 0.000 0.780 319 W N -2.979 118.418 121.300 0.162 0.000 2.737 319 W HA 0.180 4.840 4.660 0.000 0.000 0.262 319 W C 0.201 176.960 176.519 0.399 0.000 1.282 319 W CA 0.435 57.901 57.345 0.201 0.000 1.386 319 W CB 0.055 29.562 29.460 0.079 0.000 1.099 319 W HN -0.069 nan 8.180 nan 0.000 0.621 320 Y N 1.874 122.416 120.300 0.403 0.000 2.294 320 Y HA 0.251 4.801 4.550 0.000 0.000 0.329 320 Y C -1.981 174.078 175.900 0.265 0.000 1.135 320 Y CA -2.193 56.080 58.100 0.289 0.000 1.213 320 Y CB 1.153 39.795 38.460 0.302 0.000 1.141 320 Y HN -0.311 nan 8.280 nan 0.000 0.446 321 P HA -0.050 nan 4.420 nan 0.000 0.229 321 P C 0.065 177.334 177.300 -0.051 0.000 1.160 321 P CA 1.092 64.223 63.100 0.051 0.000 0.777 321 P CB 1.186 32.908 31.700 0.036 0.000 0.814 322 L N -1.337 119.576 121.223 -0.516 0.000 2.687 322 L HA 0.711 5.051 4.340 0.000 0.000 0.252 322 L C 0.720 177.674 176.870 0.141 0.000 1.115 322 L CA -0.184 54.468 54.840 -0.313 0.000 0.893 322 L CB 0.031 41.838 42.059 -0.420 0.000 1.670 322 L HN 0.031 nan 8.230 nan 0.000 0.531 323 G N -0.389 108.541 108.800 0.217 0.000 2.697 323 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 323 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 323 G C -0.193 174.827 174.900 0.200 0.000 1.179 323 G CA -0.228 45.115 45.100 0.404 0.000 0.765 323 G HN 0.838 nan 8.290 nan 0.000 0.649 324 T N -1.469 113.189 114.554 0.172 0.000 3.337 324 T HA 0.686 5.036 4.350 0.000 0.000 0.299 324 T C 1.276 176.090 174.700 0.190 0.000 0.998 324 T CA 1.419 63.521 62.100 0.004 0.000 0.948 324 T CB 0.474 69.189 68.868 -0.255 0.000 1.170 324 T HN 2.688 nan 8.240 nan 0.000 0.508 325 A N 1.522 124.437 122.820 0.158 0.000 2.791 325 A HA -0.182 4.138 4.320 0.000 0.000 0.292 325 A C 0.278 177.951 177.584 0.148 0.000 1.487 325 A CA 0.650 52.712 52.037 0.043 0.000 0.760 325 A CB -2.441 16.650 19.000 0.152 0.000 1.031 325 A HN 0.702 nan 8.150 nan 0.000 0.503 326 N N 0.069 118.881 118.700 0.187 0.000 2.457 326 N HA 0.448 5.188 4.740 0.000 0.000 0.250 326 N C 1.188 176.692 175.510 -0.011 0.000 0.982 326 N CA -0.617 52.464 53.050 0.052 0.000 0.941 326 N CB 0.441 38.929 38.487 0.001 0.000 1.120 326 N HN 0.280 nan 8.380 nan 0.000 0.505 327 M N 3.356 122.857 119.600 -0.166 0.000 2.229 327 M HA -0.050 4.430 4.480 0.000 0.000 0.264 327 M C 1.778 177.906 176.300 -0.288 0.000 1.063 327 M CA 0.932 56.076 55.300 -0.260 0.000 1.114 327 M CB -0.760 31.567 32.600 -0.456 0.000 1.387 327 M HN 0.546 nan 8.290 nan 0.000 0.420 328 L N -0.434 120.579 121.223 -0.350 0.000 2.201 328 L HA -0.206 4.134 4.340 0.000 0.000 0.212 328 L C 2.631 179.452 176.870 -0.081 0.000 1.105 328 L CA 1.022 55.751 54.840 -0.185 0.000 0.775 328 L CB -0.482 41.499 42.059 -0.130 0.000 0.913 328 L HN 0.430 nan 8.230 nan 0.000 0.440 329 Q N -0.296 119.443 119.800 -0.102 0.000 2.083 329 Q HA -0.142 4.198 4.340 0.000 0.000 0.198 329 Q C 2.256 178.204 176.000 -0.088 0.000 0.969 329 Q CA 1.235 56.979 55.803 -0.099 0.000 0.838 329 Q CB 0.212 28.888 28.738 -0.103 0.000 0.900 329 Q HN 0.320 nan 8.270 nan 0.000 0.436 330 V N 1.258 121.092 119.914 -0.133 0.000 2.295 330 V HA -0.269 3.851 4.120 0.000 0.000 0.246 330 V C 2.320 178.336 176.094 -0.131 0.000 1.049 330 V CA 1.605 63.782 62.300 -0.205 0.000 1.024 330 V CB -0.672 31.041 31.823 -0.183 0.000 0.648 330 V HN 0.425 nan 8.190 nan 0.000 0.447 331 L N -0.118 121.123 121.223 0.029 0.000 2.012 331 L HA -0.228 4.112 4.340 0.000 0.000 0.210 331 L C 2.537 179.495 176.870 0.146 0.000 1.073 331 L CA 2.337 57.294 54.840 0.195 0.000 0.748 331 L CB -1.106 41.047 42.059 0.156 0.000 0.891 331 L HN 0.511 nan 8.230 nan 0.000 0.431 332 H N -0.828 118.246 119.070 0.006 0.000 2.319 332 H HA -0.257 4.299 4.556 0.000 0.000 0.297 332 H C 2.120 177.500 175.328 0.087 0.000 1.097 332 H CA 2.568 58.647 56.048 0.052 0.000 1.285 332 H CB -0.029 29.721 29.762 -0.019 0.000 1.368 332 H HN 0.424 nan 8.280 nan 0.000 0.495 333 M N 0.670 120.322 119.600 0.086 0.000 2.086 333 M HA -0.028 4.452 4.480 0.000 0.000 0.261 333 M C 2.615 178.853 176.300 -0.103 0.000 1.067 333 M CA 1.977 57.253 55.300 -0.040 0.000 1.116 333 M CB -1.022 31.509 32.600 -0.114 0.000 1.348 333 M HN 0.282 nan 8.290 nan 0.000 0.407 334 G N 0.077 108.722 108.800 -0.258 0.000 2.440 334 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 334 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 334 G C 1.524 176.452 174.900 0.046 0.000 1.154 334 G CA 1.204 46.096 45.100 -0.346 0.000 0.767 334 G HN 0.513 nan 8.290 nan 0.000 0.552 335 L N -0.547 120.743 121.223 0.113 0.000 2.083 335 L HA -0.080 4.260 4.340 0.000 0.000 0.209 335 L C 2.711 179.552 176.870 -0.049 0.000 1.083 335 L CA 1.212 56.083 54.840 0.052 0.000 0.752 335 L CB -0.469 41.578 42.059 -0.021 0.000 0.899 335 L HN 0.217 nan 8.230 nan 0.000 0.433 336 H N -1.178 117.821 119.070 -0.118 0.000 2.307 336 H HA -0.110 4.446 4.556 0.000 0.000 0.303 336 H C 2.266 177.563 175.328 -0.052 0.000 1.073 336 H CA 1.576 57.559 56.048 -0.108 0.000 1.338 336 H CB -0.261 29.403 29.762 -0.164 0.000 1.389 336 H HN -0.034 nan 8.280 nan 0.000 0.503 337 V N -0.493 119.468 119.914 0.078 0.000 2.515 337 V HA -0.233 3.887 4.120 0.000 0.000 0.250 337 V C 2.012 178.136 176.094 0.050 0.000 1.058 337 V CA 1.530 63.853 62.300 0.037 0.000 1.064 337 V CB -0.371 31.442 31.823 -0.018 0.000 0.675 337 V HN 0.588 nan 8.190 nan 0.000 0.461 338 C N -0.571 118.766 119.300 0.061 0.000 2.626 338 C HA 0.171 4.631 4.460 0.000 0.000 0.266 338 C C 1.338 176.365 174.990 0.061 0.000 1.317 338 C CA -0.460 58.610 59.018 0.088 0.000 1.716 338 C CB -1.595 26.231 27.740 0.144 0.000 1.819 338 C HN 0.715 nan 8.230 nan 0.000 0.578 339 Q N -0.603 119.216 119.800 0.032 0.000 2.468 339 Q HA -0.206 4.134 4.340 0.000 0.000 0.289 339 Q C -0.417 175.584 176.000 0.002 0.000 1.299 339 Q CA 0.413 56.219 55.803 0.005 0.000 0.838 339 Q CB -1.502 27.247 28.738 0.018 0.000 1.195 339 Q HN 0.686 nan 8.270 nan 0.000 0.456 340 L N 0.492 121.714 121.223 -0.002 0.000 2.657 340 L HA 0.227 4.567 4.340 0.000 0.000 0.239 340 L C 0.839 177.690 176.870 -0.032 0.000 1.215 340 L CA -0.282 54.559 54.840 0.003 0.000 1.161 340 L CB 0.219 42.297 42.059 0.031 0.000 1.436 340 L HN 0.303 nan 8.230 nan 0.000 0.414 341 M N -0.011 119.567 119.600 -0.036 0.000 2.346 341 M HA 0.261 4.741 4.480 0.000 0.000 0.280 341 M C 0.973 177.288 176.300 0.024 0.000 1.075 341 M CA -0.031 55.240 55.300 -0.049 0.000 0.989 341 M CB 0.466 33.007 32.600 -0.098 0.000 1.447 341 M HN 0.328 nan 8.290 nan 0.000 0.511 342 G N -0.918 107.905 108.800 0.039 0.000 2.539 342 G HA2 0.145 4.105 3.960 0.000 0.000 0.258 342 G HA3 0.145 4.105 3.960 0.000 0.000 0.258 342 G C 0.292 175.262 174.900 0.118 0.000 1.202 342 G CA -0.302 44.844 45.100 0.078 0.000 0.851 342 G HN 0.319 nan 8.290 nan 0.000 0.556 343 Y N 1.340 121.659 120.300 0.032 0.000 2.081 343 Y HA -0.180 4.370 4.550 0.000 0.000 0.280 343 Y C 2.614 178.546 175.900 0.053 0.000 1.163 343 Y CA 2.775 60.884 58.100 0.015 0.000 1.135 343 Y CB -0.447 37.937 38.460 -0.127 0.000 0.970 343 Y HN 0.479 nan 8.280 nan 0.000 0.498 344 G N -0.755 108.053 108.800 0.014 0.000 2.422 344 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 344 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 344 G C 1.426 176.284 174.900 -0.069 0.000 1.146 344 G CA 0.869 45.936 45.100 -0.055 0.000 0.769 344 G HN 0.529 nan 8.290 nan 0.000 0.547 345 Q N -0.261 119.525 119.800 -0.024 0.000 2.084 345 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 345 Q C 2.565 178.545 176.000 -0.033 0.000 0.978 345 Q CA 1.028 56.820 55.803 -0.018 0.000 0.844 345 Q CB -0.174 28.565 28.738 0.003 0.000 0.898 345 Q HN 0.532 nan 8.270 nan 0.000 0.426 346 I N 0.677 121.229 120.570 -0.030 0.000 2.202 346 I HA -0.242 3.928 4.170 0.000 0.000 0.242 346 I C 2.145 178.237 176.117 -0.040 0.000 1.091 346 I CA 0.930 62.220 61.300 -0.017 0.000 1.368 346 I CB -0.257 37.782 38.000 0.064 0.000 1.058 346 I HN 0.213 nan 8.210 nan 0.000 0.410 347 N N 1.107 119.733 118.700 -0.124 0.000 2.104 347 N HA -0.212 4.528 4.740 0.000 0.000 0.190 347 N C 1.304 176.778 175.510 -0.059 0.000 1.024 347 N CA 1.554 54.529 53.050 -0.125 0.000 0.853 347 N CB -0.090 38.197 38.487 -0.334 0.000 1.008 347 N HN 0.185 nan 8.380 nan 0.000 0.424 348 D N -1.052 119.309 120.400 -0.066 0.000 2.363 348 D HA 0.061 4.701 4.640 0.000 0.000 0.220 348 D C 1.668 177.927 176.300 -0.069 0.000 0.994 348 D CA 0.471 54.441 54.000 -0.051 0.000 0.890 348 D CB -0.616 40.158 40.800 -0.044 0.000 0.906 348 D HN 0.420 nan 8.370 nan 0.000 0.530 349 G N 0.909 109.676 108.800 -0.054 0.000 2.475 349 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 349 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 349 G C 1.652 176.520 174.900 -0.054 0.000 1.125 349 G CA 0.214 45.280 45.100 -0.057 0.000 0.755 349 G HN 0.303 nan 8.290 nan 0.000 0.565 350 L N 0.527 121.752 121.223 0.002 0.000 2.189 350 L HA -0.137 4.203 4.340 0.000 0.000 0.214 350 L C 2.557 179.436 176.870 0.015 0.000 1.097 350 L CA 0.807 55.688 54.840 0.069 0.000 0.764 350 L CB -0.453 41.675 42.059 0.115 0.000 0.900 350 L HN 0.189 nan 8.230 nan 0.000 0.436 351 N N 0.344 118.983 118.700 -0.101 0.000 2.223 351 N HA -0.151 4.589 4.740 0.000 0.000 0.185 351 N C 1.840 177.097 175.510 -0.422 0.000 1.016 351 N CA 1.156 54.056 53.050 -0.251 0.000 0.863 351 N CB -0.263 37.929 38.487 -0.492 0.000 0.983 351 N HN 0.369 nan 8.380 nan 0.000 0.429 352 L N 0.846 121.835 121.223 -0.390 0.000 2.362 352 L HA 0.002 4.342 4.340 0.000 0.000 0.219 352 L C 1.614 178.388 176.870 -0.161 0.000 1.134 352 L CA 0.692 55.300 54.840 -0.387 0.000 0.807 352 L CB -0.213 41.447 42.059 -0.665 0.000 0.927 352 L HN 0.222 nan 8.230 nan 0.000 0.447 353 I N -5.196 115.358 120.570 -0.026 0.000 4.050 353 I HA 0.217 4.387 4.170 0.000 0.000 0.327 353 I C 1.027 177.267 176.117 0.205 0.000 1.473 353 I CA 0.109 61.464 61.300 0.093 0.000 1.124 353 I CB 0.039 38.078 38.000 0.066 0.000 1.129 353 I HN 0.039 nan 8.210 nan 0.000 0.428 354 T N -3.429 111.198 114.554 0.122 0.000 2.977 354 T HA 0.258 4.608 4.350 0.000 0.000 0.152 354 T C 1.544 176.219 174.700 -0.042 0.000 0.867 354 T CA 0.107 62.276 62.100 0.115 0.000 0.917 354 T CB -0.249 68.662 68.868 0.072 0.000 2.051 354 T HN 0.082 nan 8.240 nan 0.000 0.350 355 H N 1.205 120.362 119.070 0.145 0.000 2.319 355 H HA -0.070 4.486 4.556 -0.000 0.000 0.297 355 H C 2.282 177.655 175.328 0.076 0.000 1.097 355 H CA 2.268 58.387 56.048 0.119 0.000 1.285 355 H CB -0.564 29.308 29.762 0.182 0.000 1.368 355 H HN 0.646 nan 8.280 nan 0.000 0.495 356 H N -0.204 118.890 119.070 0.041 0.000 2.389 356 H HA -0.044 4.512 4.556 0.000 0.000 0.299 356 H C 2.345 177.620 175.328 -0.087 0.000 1.081 356 H CA 0.782 56.812 56.048 -0.029 0.000 1.345 356 H CB 0.388 30.123 29.762 -0.045 0.000 1.393 356 H HN 0.199 nan 8.280 nan 0.000 0.520 357 S N 0.552 116.262 115.700 0.017 0.000 2.387 357 S HA -0.087 4.383 4.470 0.000 0.000 0.226 357 S C 2.445 176.925 174.600 -0.200 0.000 1.026 357 S CA 0.634 58.795 58.200 -0.065 0.000 0.972 357 S CB -0.077 63.102 63.200 -0.034 0.000 0.814 357 S HN 0.482 nan 8.310 nan 0.000 0.477 358 A N 1.999 124.582 122.820 -0.396 0.000 1.933 358 A HA -0.120 4.200 4.320 0.000 0.000 0.218 358 A C 2.078 179.465 177.584 -0.328 0.000 1.175 358 A CA 1.587 53.245 52.037 -0.631 0.000 0.628 358 A CB -0.522 17.672 19.000 -1.343 0.000 0.814 358 A HN 0.439 nan 8.150 nan 0.000 0.444 359 R N -0.853 119.532 120.500 -0.192 0.000 2.075 359 R HA -0.107 4.233 4.340 0.000 0.000 0.232 359 R C 2.073 178.303 176.300 -0.116 0.000 1.126 359 R CA 1.918 57.947 56.100 -0.119 0.000 0.963 359 R CB -0.571 29.683 30.300 -0.076 0.000 0.858 359 R HN 0.459 nan 8.270 nan 0.000 0.435 360 T N 1.073 115.561 114.554 -0.110 0.000 2.759 360 T HA -0.114 4.236 4.350 0.000 0.000 0.269 360 T C 1.261 175.890 174.700 -0.118 0.000 1.042 360 T CA 0.994 63.033 62.100 -0.101 0.000 1.140 360 T CB -0.034 68.790 68.868 -0.074 0.000 0.864 360 T HN 0.094 nan 8.240 nan 0.000 0.455 361 L N 1.204 122.343 121.223 -0.141 0.000 2.591 361 L HA 0.313 4.653 4.340 0.000 0.000 0.228 361 L C 0.871 177.661 176.870 -0.133 0.000 1.133 361 L CA 0.253 55.009 54.840 -0.141 0.000 0.880 361 L CB -1.039 40.928 42.059 -0.154 0.000 1.033 361 L HN 0.234 nan 8.230 nan 0.000 0.450 362 N N -0.114 118.509 118.700 -0.127 0.000 2.735 362 N HA -0.238 4.502 4.740 0.000 0.000 0.248 362 N C -0.409 175.041 175.510 -0.100 0.000 1.083 362 N CA 0.372 53.361 53.050 -0.101 0.000 0.703 362 N CB -1.206 37.232 38.487 -0.082 0.000 1.005 362 N HN 0.257 nan 8.380 nan 0.000 0.550 363 L N 0.087 121.224 121.223 -0.145 0.000 2.453 363 L HA 0.064 4.404 4.340 0.000 0.000 0.272 363 L C 1.519 178.354 176.870 -0.059 0.000 1.182 363 L CA -0.068 54.691 54.840 -0.136 0.000 0.858 363 L CB 0.710 42.600 42.059 -0.282 0.000 1.120 363 L HN 0.235 nan 8.230 nan 0.000 0.474 364 Q N 1.018 120.806 119.800 -0.020 0.000 2.319 364 Q HA 0.110 4.450 4.340 0.000 0.000 0.209 364 Q C -0.442 175.580 176.000 0.035 0.000 0.884 364 Q CA 0.320 56.128 55.803 0.007 0.000 0.938 364 Q CB 0.625 29.363 28.738 0.001 0.000 1.098 364 Q HN 0.535 nan 8.270 nan 0.000 0.517 365 D N 0.029 120.464 120.400 0.059 0.000 2.405 365 D HA 0.199 4.839 4.640 0.000 0.000 0.264 365 D C -1.798 174.584 176.300 0.137 0.000 1.240 365 D CA -0.535 53.511 54.000 0.078 0.000 0.893 365 D CB -0.050 40.790 40.800 0.067 0.000 1.198 365 D HN -0.077 nan 8.370 nan 0.000 0.514 366 Y N 1.682 121.968 120.300 -0.023 0.000 2.442 366 Y HA 0.548 5.098 4.550 0.000 0.000 0.330 366 Y C -0.279 175.624 175.900 0.005 0.000 1.100 366 Y CA 0.268 58.346 58.100 -0.035 0.000 1.034 366 Y CB 1.713 40.100 38.460 -0.122 0.000 1.285 366 Y HN 0.490 nan 8.280 nan 0.000 0.440 367 G N 4.631 113.165 108.800 -0.443 0.000 2.465 367 G HA2 0.056 4.016 3.960 0.000 0.000 0.681 367 G HA3 0.056 4.016 3.960 0.000 0.000 0.681 367 G C -1.934 172.880 174.900 -0.144 0.000 1.340 367 G CA -0.880 44.103 45.100 -0.195 0.000 0.884 367 G HN 0.563 nan 8.290 nan 0.000 0.650 368 I N 1.659 122.168 120.570 -0.103 0.000 2.278 368 I HA 0.539 4.709 4.170 0.000 0.000 0.300 368 I C 0.910 176.990 176.117 -0.062 0.000 1.174 368 I CA 0.181 61.426 61.300 -0.092 0.000 1.347 368 I CB -0.513 37.426 38.000 -0.102 0.000 1.473 368 I HN 1.115 nan 8.210 nan 0.000 0.595 369 A N 4.735 127.530 122.820 -0.042 0.000 2.549 369 A HA 0.831 5.151 4.320 0.000 0.000 0.297 369 A C -0.170 177.410 177.584 -0.007 0.000 1.061 369 A CA -0.686 51.337 52.037 -0.023 0.000 0.690 369 A CB 1.341 20.333 19.000 -0.012 0.000 1.287 369 A HN 0.631 nan 8.150 nan 0.000 0.402 370 A N 0.220 123.044 122.820 0.006 0.000 2.546 370 A HA 0.502 4.822 4.320 0.000 0.000 0.243 370 A C 1.577 179.167 177.584 0.011 0.000 1.063 370 A CA 1.216 53.263 52.037 0.016 0.000 0.757 370 A CB -0.552 18.463 19.000 0.025 0.000 0.991 370 A HN 2.850 nan 8.150 nan 0.000 0.503 371 G N 2.194 111.000 108.800 0.011 0.000 2.254 371 G HA2 -0.222 3.738 3.960 0.000 0.000 0.225 371 G HA3 -0.222 3.738 3.960 0.000 0.000 0.225 371 G C 0.279 175.183 174.900 0.006 0.000 1.003 371 G CA 0.218 45.323 45.100 0.008 0.000 0.622 371 G HN 0.831 nan 8.290 nan 0.000 0.507 372 N N 1.155 119.856 118.700 0.002 0.000 2.483 372 N HA 0.560 5.300 4.740 0.000 0.000 0.269 372 N C 0.496 176.003 175.510 -0.004 0.000 1.209 372 N CA 0.174 53.224 53.050 -0.000 0.000 0.969 372 N CB 1.008 39.488 38.487 -0.012 0.000 1.173 372 N HN 0.265 nan 8.380 nan 0.000 0.475 373 S N 0.345 116.045 115.700 -0.000 0.000 2.568 373 S HA 0.190 4.660 4.470 0.000 0.000 0.282 373 S C 0.307 174.896 174.600 -0.018 0.000 1.338 373 S CA -0.615 57.583 58.200 -0.004 0.000 1.045 373 S CB 0.398 63.602 63.200 0.007 0.000 0.873 373 S HN 0.601 nan 8.310 nan 0.000 0.516 374 A N 3.722 126.530 122.820 -0.019 0.000 3.026 374 A HA 0.255 4.575 4.320 0.000 0.000 0.272 374 A C -0.160 177.404 177.584 -0.033 0.000 1.782 374 A CA -0.569 51.452 52.037 -0.028 0.000 1.451 374 A CB -0.743 18.245 19.000 -0.020 0.000 1.081 374 A HN 0.618 nan 8.150 nan 0.000 0.611 375 N N 1.637 120.309 118.700 -0.047 0.000 2.479 375 N HA 0.658 5.398 4.740 0.000 0.000 0.261 375 N C -0.867 174.586 175.510 -0.094 0.000 0.979 375 N CA -0.268 52.753 53.050 -0.048 0.000 0.930 375 N CB 1.649 40.126 38.487 -0.017 0.000 1.172 375 N HN 0.543 nan 8.380 nan 0.000 0.499 376 L N -0.725 120.451 121.223 -0.078 0.000 2.775 376 L HA 0.747 5.087 4.340 0.000 0.000 0.263 376 L C -0.936 175.889 176.870 -0.076 0.000 1.017 376 L CA -1.177 53.598 54.840 -0.109 0.000 0.891 376 L CB 1.330 43.330 42.059 -0.099 0.000 1.482 376 L HN 0.398 nan 8.230 nan 0.000 0.410 377 I N -1.161 119.342 120.570 -0.112 0.000 2.934 377 I HA 0.778 4.948 4.170 0.000 0.000 0.306 377 I C -1.261 174.821 176.117 -0.059 0.000 1.110 377 I CA -1.008 60.245 61.300 -0.079 0.000 1.019 377 I CB 2.446 40.350 38.000 -0.160 0.000 1.227 377 I HN 0.584 nan 8.210 nan 0.000 0.434 378 I N 4.775 125.356 120.570 0.019 0.000 2.389 378 I HA 0.418 4.588 4.170 0.000 0.000 0.288 378 I C -0.744 175.400 176.117 0.044 0.000 0.999 378 I CA -0.561 60.770 61.300 0.052 0.000 1.129 378 I CB 1.879 39.972 38.000 0.155 0.000 1.288 378 I HN 0.389 nan 8.210 nan 0.000 0.444 379 L N 7.904 129.146 121.223 0.031 0.000 2.307 379 L HA 0.467 4.807 4.340 0.000 0.000 0.284 379 L C -2.124 174.782 176.870 0.060 0.000 1.023 379 L CA -1.692 53.178 54.840 0.050 0.000 0.810 379 L CB 1.549 43.646 42.059 0.065 0.000 1.231 379 L HN 0.352 nan 8.230 nan 0.000 0.423 380 P HA 0.236 nan 4.420 nan 0.000 0.225 380 P C -0.817 176.523 177.300 0.067 0.000 1.813 380 P CA 0.141 63.275 63.100 0.056 0.000 1.013 380 P CB 0.469 32.191 31.700 0.036 0.000 1.961 381 A N 1.279 124.145 122.820 0.076 0.000 2.609 381 A HA 0.413 4.733 4.320 0.000 0.000 0.291 381 A C 0.810 178.452 177.584 0.098 0.000 1.096 381 A CA -0.556 51.536 52.037 0.090 0.000 0.684 381 A CB 1.022 20.078 19.000 0.094 0.000 1.282 381 A HN 0.111 nan 8.150 nan 0.000 0.412 382 E N 0.072 120.341 120.200 0.116 0.000 2.230 382 E HA 0.006 4.356 4.350 0.000 0.000 0.192 382 E C 0.036 176.713 176.600 0.127 0.000 0.987 382 E CA 1.310 57.781 56.400 0.119 0.000 0.841 382 E CB -0.020 29.757 29.700 0.128 0.000 0.783 382 E HN 0.717 nan 8.360 nan 0.000 0.481 383 N N -2.741 116.045 118.700 0.142 0.000 3.339 383 N HA 0.081 4.821 4.740 0.000 0.000 0.275 383 N C 0.618 176.209 175.510 0.135 0.000 1.514 383 N CA -0.192 52.939 53.050 0.136 0.000 0.879 383 N CB 0.037 38.620 38.487 0.161 0.000 1.557 383 N HN -0.124 nan 8.380 nan 0.000 0.524 384 G N -0.365 108.500 108.800 0.109 0.000 2.440 384 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 384 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 384 G C 0.900 175.854 174.900 0.090 0.000 1.154 384 G CA 0.900 46.054 45.100 0.090 0.000 0.767 384 G HN 0.456 nan 8.290 nan 0.000 0.552 385 F N 1.698 121.619 119.950 -0.049 0.000 2.102 385 F HA -0.092 4.435 4.527 0.000 0.000 0.298 385 F C 2.237 178.063 175.800 0.044 0.000 1.105 385 F CA 2.067 60.035 58.000 -0.054 0.000 1.239 385 F CB -0.208 38.710 39.000 -0.137 0.000 0.991 385 F HN 0.229 nan 8.300 nan 0.000 0.474 386 D N 0.196 120.761 120.400 0.276 0.000 2.117 386 D HA -0.171 4.469 4.640 0.000 0.000 0.197 386 D C 2.226 178.555 176.300 0.048 0.000 0.987 386 D CA 1.488 55.597 54.000 0.181 0.000 0.829 386 D CB -0.389 40.554 40.800 0.239 0.000 0.961 386 D HN 0.329 nan 8.370 nan 0.000 0.460 387 A N 0.652 123.511 122.820 0.065 0.000 1.902 387 A HA -0.114 4.206 4.320 0.000 0.000 0.217 387 A C 2.225 179.816 177.584 0.012 0.000 1.181 387 A CA 1.157 53.229 52.037 0.058 0.000 0.623 387 A CB -0.821 18.242 19.000 0.105 0.000 0.818 387 A HN 0.413 nan 8.150 nan 0.000 0.443 388 L N -0.305 120.900 121.223 -0.031 0.000 2.027 388 L HA -0.107 4.233 4.340 0.000 0.000 0.206 388 L C 2.478 179.294 176.870 -0.090 0.000 1.074 388 L CA 2.337 57.146 54.840 -0.052 0.000 0.745 388 L CB -0.946 41.068 42.059 -0.075 0.000 0.898 388 L HN 0.552 nan 8.230 nan 0.000 0.433 389 R N -0.066 120.296 120.500 -0.231 0.000 2.091 389 R HA -0.159 4.181 4.340 0.000 0.000 0.238 389 R C 2.109 178.352 176.300 -0.096 0.000 1.136 389 R CA 1.571 57.545 56.100 -0.210 0.000 0.959 389 R CB -0.071 30.011 30.300 -0.363 0.000 0.856 389 R HN 0.357 nan 8.270 nan 0.000 0.437 390 R N 0.186 120.644 120.500 -0.070 0.000 2.317 390 R HA 0.075 4.415 4.340 0.000 0.000 0.208 390 R C -0.094 176.155 176.300 -0.085 0.000 0.914 390 R CA -0.045 56.017 56.100 -0.063 0.000 1.060 390 R CB 0.435 30.737 30.300 0.004 0.000 1.015 390 R HN 0.230 nan 8.270 nan 0.000 0.498 391 Q N 0.551 120.305 119.800 -0.075 0.000 2.439 391 Q HA -0.128 4.212 4.340 0.000 0.000 0.325 391 Q C -0.110 175.859 176.000 -0.052 0.000 1.372 391 Q CA 1.010 56.764 55.803 -0.082 0.000 0.909 391 Q CB -2.058 26.592 28.738 -0.147 0.000 1.167 391 Q HN 0.341 nan 8.270 nan 0.000 0.418 392 V N -1.051 118.859 119.914 -0.007 0.000 2.924 392 V HA 0.552 4.672 4.120 0.000 0.000 0.305 392 V C -1.009 175.104 176.094 0.032 0.000 1.073 392 V CA -1.072 61.237 62.300 0.015 0.000 1.098 392 V CB 0.553 32.403 31.823 0.044 0.000 1.000 392 V HN 0.181 nan 8.190 nan 0.000 0.484 393 P HA 0.351 nan 4.420 nan 0.000 0.282 393 P C -0.711 176.624 177.300 0.058 0.000 1.287 393 P CA -0.548 62.568 63.100 0.027 0.000 0.792 393 P CB 1.139 32.833 31.700 -0.010 0.000 1.163 394 V N 2.004 121.959 119.914 0.068 0.000 2.368 394 V HA 0.120 4.240 4.120 0.000 0.000 0.266 394 V C 2.036 178.118 176.094 -0.020 0.000 1.045 394 V CA 0.001 62.340 62.300 0.066 0.000 0.899 394 V CB 0.359 32.248 31.823 0.110 0.000 1.006 394 V HN 0.566 nan 8.190 nan 0.000 0.470 395 R N 4.642 125.108 120.500 -0.056 0.000 2.073 395 R HA -0.017 4.323 4.340 0.000 0.000 0.234 395 R C -0.318 175.712 176.300 -0.451 0.000 1.134 395 R CA 1.663 57.622 56.100 -0.234 0.000 0.952 395 R CB 0.026 30.227 30.300 -0.165 0.000 0.850 395 R HN 0.634 nan 8.270 nan 0.000 0.433 396 Y N -1.869 118.445 120.300 0.024 0.000 2.513 396 Y HA 0.379 4.929 4.550 0.000 0.000 0.340 396 Y C -0.873 175.036 175.900 0.015 0.000 1.055 396 Y CA -1.000 57.114 58.100 0.023 0.000 1.020 396 Y CB 2.312 40.782 38.460 0.016 0.000 1.301 396 Y HN -0.136 nan 8.280 nan 0.000 0.453 397 S N 2.295 118.116 115.700 0.200 0.000 2.478 397 S HA 0.781 5.251 4.470 0.000 0.000 0.312 397 S C -1.555 173.116 174.600 0.117 0.000 1.094 397 S CA -0.477 57.796 58.200 0.121 0.000 1.081 397 S CB 0.688 63.956 63.200 0.113 0.000 1.007 397 S HN 0.414 nan 8.310 nan 0.000 0.475 398 V N 5.873 125.826 119.914 0.065 0.000 2.495 398 V HA 0.648 4.768 4.120 0.000 0.000 0.298 398 V C 0.009 176.115 176.094 0.020 0.000 1.031 398 V CA -0.782 61.541 62.300 0.038 0.000 0.871 398 V CB 1.673 33.497 31.823 0.001 0.000 0.988 398 V HN 0.867 nan 8.190 nan 0.000 0.432 399 R N 2.925 123.438 120.500 0.022 0.000 2.538 399 R HA 0.560 4.900 4.340 0.000 0.000 0.292 399 R C 0.687 176.975 176.300 -0.020 0.000 1.008 399 R CA 0.295 56.393 56.100 -0.002 0.000 0.896 399 R CB 1.621 31.922 30.300 0.003 0.000 1.187 399 R HN 1.053 nan 8.270 nan 0.000 0.440 400 G N 2.237 111.021 108.800 -0.027 0.000 2.225 400 G HA2 -0.261 3.699 3.960 0.000 0.000 0.267 400 G HA3 -0.261 3.699 3.960 0.000 0.000 0.267 400 G C 0.770 175.657 174.900 -0.021 0.000 1.024 400 G CA 0.586 45.668 45.100 -0.030 0.000 0.784 400 G HN 1.551 nan 8.290 nan 0.000 0.507 401 G N -1.796 106.993 108.800 -0.017 0.000 2.159 401 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 401 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 401 G C 0.204 175.097 174.900 -0.012 0.000 0.977 401 G CA 1.214 46.305 45.100 -0.016 0.000 0.652 401 G HN 1.080 nan 8.290 nan 0.000 0.531 402 K N -0.196 120.203 120.400 -0.002 0.000 2.316 402 K HA 0.618 4.938 4.320 0.000 0.000 0.251 402 K C 0.059 176.684 176.600 0.041 0.000 0.934 402 K CA -1.005 55.291 56.287 0.015 0.000 0.802 402 K CB 2.911 35.424 32.500 0.022 0.000 1.171 402 K HN 0.001 nan 8.250 nan 0.000 0.426 403 V N 4.561 124.506 119.914 0.051 0.000 2.479 403 V HA 0.030 4.150 4.120 0.000 0.000 0.281 403 V C 1.121 177.302 176.094 0.145 0.000 1.031 403 V CA 0.287 62.646 62.300 0.098 0.000 1.038 403 V CB 0.082 31.969 31.823 0.107 0.000 0.981 403 V HN 0.744 nan 8.190 nan 0.000 0.478 404 I N 2.160 122.835 120.570 0.176 0.000 4.139 404 I HA 0.754 4.924 4.170 0.000 0.000 0.335 404 I C 0.587 176.816 176.117 0.188 0.000 1.327 404 I CA 0.086 61.528 61.300 0.238 0.000 1.112 404 I CB 0.474 38.689 38.000 0.358 0.000 1.058 404 I HN 0.526 nan 8.210 nan 0.000 0.396 405 A N 0.978 123.895 122.820 0.162 0.000 2.605 405 A HA 0.786 5.106 4.320 0.000 0.000 0.294 405 A C -0.706 176.947 177.584 0.116 0.000 1.062 405 A CA 0.050 52.159 52.037 0.120 0.000 0.682 405 A CB 1.243 20.307 19.000 0.106 0.000 1.278 405 A HN 0.366 nan 8.150 nan 0.000 0.410 406 S N -0.101 115.627 115.700 0.047 0.000 2.537 406 S HA 0.837 5.307 4.470 0.000 0.000 0.270 406 S C -0.930 173.612 174.600 -0.097 0.000 1.142 406 S CA -0.495 57.664 58.200 -0.068 0.000 0.870 406 S CB 1.807 64.981 63.200 -0.043 0.000 1.112 406 S HN 1.077 nan 8.310 nan 0.000 0.466 407 T N 2.324 116.774 114.554 -0.173 0.000 2.840 407 T HA 0.409 4.759 4.350 0.000 0.000 0.287 407 T C -0.940 173.675 174.700 -0.142 0.000 0.991 407 T CA -0.442 61.589 62.100 -0.116 0.000 0.964 407 T CB 1.515 70.337 68.868 -0.076 0.000 0.954 407 T HN 0.727 nan 8.240 nan 0.000 0.438 408 Q N 4.149 123.893 119.800 -0.093 0.000 2.307 408 Q HA 0.287 4.627 4.340 0.000 0.000 0.259 408 Q C -2.232 173.738 176.000 -0.050 0.000 0.998 408 Q CA -1.608 54.151 55.803 -0.072 0.000 0.923 408 Q CB 0.447 29.161 28.738 -0.040 0.000 1.196 408 Q HN 0.304 nan 8.270 nan 0.000 0.416 409 P HA 0.012 nan 4.420 nan 0.000 0.268 409 P C -1.118 176.178 177.300 -0.007 0.000 1.208 409 P CA -0.063 63.024 63.100 -0.021 0.000 0.777 409 P CB 0.604 32.298 31.700 -0.009 0.000 0.875 410 A N 2.383 125.204 122.820 0.002 0.000 2.406 410 A HA 0.168 4.488 4.320 0.000 0.000 0.243 410 A C -0.130 177.468 177.584 0.023 0.000 1.082 410 A CA 0.095 52.139 52.037 0.012 0.000 0.786 410 A CB -0.096 18.914 19.000 0.017 0.000 1.029 410 A HN 0.587 nan 8.150 nan 0.000 0.495 411 Q N 0.267 120.080 119.800 0.022 0.000 2.320 411 Q HA 0.419 4.759 4.340 0.000 0.000 0.268 411 Q C -1.213 174.796 176.000 0.014 0.000 1.023 411 Q CA -0.241 55.571 55.803 0.015 0.000 0.744 411 Q CB 2.135 30.878 28.738 0.009 0.000 1.246 411 Q HN 0.722 nan 8.270 nan 0.000 0.462 412 T N 1.899 116.455 114.554 0.002 0.000 2.794 412 T HA 0.566 4.916 4.350 0.000 0.000 0.280 412 T C -0.381 174.260 174.700 -0.098 0.000 0.987 412 T CA -0.395 61.695 62.100 -0.018 0.000 0.993 412 T CB 1.367 70.247 68.868 0.020 0.000 0.939 412 T HN 0.354 nan 8.240 nan 0.000 0.449 413 T N 2.369 116.842 114.554 -0.135 0.000 2.886 413 T HA 0.616 4.966 4.350 0.000 0.000 0.292 413 T C -0.254 174.194 174.700 -0.420 0.000 1.012 413 T CA -0.765 61.153 62.100 -0.303 0.000 0.982 413 T CB 1.448 70.085 68.868 -0.385 0.000 1.018 413 T HN 0.581 nan 8.240 nan 0.000 0.451 414 V N 0.678 120.324 119.914 -0.447 0.000 2.513 414 V HA 0.662 4.782 4.120 0.000 0.000 0.299 414 V C -1.489 174.306 176.094 -0.499 0.000 1.035 414 V CA -1.066 61.027 62.300 -0.345 0.000 0.889 414 V CB 0.960 32.685 31.823 -0.163 0.000 0.988 414 V HN 0.847 nan 8.190 nan 0.000 0.440 415 Y N 5.168 125.459 120.300 -0.014 0.000 2.717 415 Y HA 0.621 5.171 4.550 0.000 0.000 0.329 415 Y C 0.451 176.345 175.900 -0.010 0.000 1.017 415 Y CA -0.468 57.625 58.100 -0.011 0.000 1.275 415 Y CB 0.585 39.041 38.460 -0.008 0.000 1.109 415 Y HN 0.588 nan 8.280 nan 0.000 0.511 416 L N 0.344 121.597 121.223 0.049 0.000 2.718 416 L HA 0.286 4.626 4.340 0.000 0.000 0.166 416 L C 1.684 178.581 176.870 0.045 0.000 1.893 416 L CA -0.653 54.207 54.840 0.034 0.000 2.845 416 L CB 0.202 42.259 42.059 -0.003 0.000 2.993 416 L HN 0.357 nan 8.230 nan 0.000 0.684 417 E N -0.460 119.755 120.200 0.024 0.000 2.265 417 E HA -0.101 4.249 4.350 0.000 0.000 0.196 417 E C -0.061 176.557 176.600 0.031 0.000 0.996 417 E CA 0.768 57.183 56.400 0.025 0.000 0.832 417 E CB 0.224 29.932 29.700 0.013 0.000 0.756 417 E HN 0.287 nan 8.360 nan 0.000 0.491 418 Q N -0.568 119.248 119.800 0.026 0.000 2.462 418 Q HA 0.363 4.703 4.340 0.000 0.000 0.285 418 Q C -2.685 173.321 176.000 0.010 0.000 1.035 418 Q CA -2.196 53.624 55.803 0.028 0.000 0.799 418 Q CB 1.866 30.609 28.738 0.009 0.000 1.452 418 Q HN -0.113 nan 8.270 nan 0.000 0.404 419 P HA 0.183 nan 4.420 nan 0.000 0.271 419 P C -0.929 176.292 177.300 -0.132 0.000 1.216 419 P CA 0.063 63.102 63.100 -0.100 0.000 0.776 419 P CB 0.696 32.381 31.700 -0.025 0.000 0.881 420 E N 1.553 121.628 120.200 -0.210 0.000 2.275 420 E HA 0.587 4.937 4.350 0.000 0.000 0.270 420 E C -1.314 175.174 176.600 -0.187 0.000 0.882 420 E CA -1.065 55.242 56.400 -0.156 0.000 0.758 420 E CB 1.345 30.970 29.700 -0.124 0.000 1.195 420 E HN 0.414 nan 8.360 nan 0.000 0.419 421 A N 5.084 127.820 122.820 -0.141 0.000 2.401 421 A HA 0.447 4.767 4.320 0.000 0.000 0.259 421 A C -0.429 177.059 177.584 -0.160 0.000 1.103 421 A CA -0.309 51.645 52.037 -0.137 0.000 0.789 421 A CB 0.299 19.245 19.000 -0.089 0.000 1.035 421 A HN 0.522 nan 8.150 nan 0.000 0.491 422 I N 3.069 123.515 120.570 -0.207 0.000 2.389 422 I HA 0.243 4.413 4.170 0.000 0.000 0.288 422 I C -0.295 175.616 176.117 -0.344 0.000 0.999 422 I CA -0.415 60.688 61.300 -0.328 0.000 1.129 422 I CB 1.642 39.355 38.000 -0.477 0.000 1.288 422 I HN 0.840 nan 8.210 nan 0.000 0.444 423 D N 4.696 124.942 120.400 -0.258 0.000 2.469 423 D HA 0.003 4.643 4.640 0.000 0.000 0.213 423 D C 0.209 176.555 176.300 0.077 0.000 1.135 423 D CA -0.362 53.600 54.000 -0.063 0.000 0.834 423 D CB -0.020 40.782 40.800 0.002 0.000 1.009 423 D HN 0.412 nan 8.370 nan 0.000 0.507 424 Y N -0.132 120.172 120.300 0.006 0.000 4.409 424 Y HA -0.285 4.265 4.550 0.000 0.000 0.228 424 Y C -0.053 175.866 175.900 0.033 0.000 1.108 424 Y CA 0.599 58.708 58.100 0.015 0.000 1.955 424 Y CB -2.395 36.071 38.460 0.010 0.000 1.615 424 Y HN 0.083 nan 8.280 nan 0.000 0.665 425 K N 0.852 121.316 120.400 0.107 0.000 2.208 425 K HA 0.679 4.999 4.320 0.000 0.000 0.247 425 K C 0.431 177.070 176.600 0.064 0.000 0.953 425 K CA -1.129 55.218 56.287 0.099 0.000 0.837 425 K CB 2.001 34.549 32.500 0.081 0.000 1.131 425 K HN 0.259 nan 8.250 nan 0.000 0.431 426 R N 0.000 120.542 120.500 0.071 0.000 2.786 426 R HA 0.000 4.340 4.340 0.000 0.000 0.208 426 R CA 0.000 56.128 56.100 0.047 0.000 0.921 426 R CB 0.000 30.333 30.300 0.056 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535