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 1r9y_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 AVFDPWYPLG 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 1.645 122.858 121.223 -0.016 0.000 2.525 5 L HA 0.055 4.395 4.340 0.000 0.000 0.278 5 L C 1.359 178.222 176.870 -0.013 0.000 1.218 5 L CA 0.492 55.317 54.840 -0.026 0.000 0.878 5 L CB 0.491 42.523 42.059 -0.045 0.000 1.127 5 L HN 0.960 nan 8.230 nan 0.000 0.492 6 Q N 0.921 120.716 119.800 -0.008 0.000 2.353 6 Q HA 0.178 4.518 4.340 0.000 0.000 0.240 6 Q C -0.427 175.584 176.000 0.019 0.000 0.868 6 Q CA 0.362 56.174 55.803 0.016 0.000 0.944 6 Q CB 1.236 29.991 28.738 0.029 0.000 1.104 6 Q HN 0.751 nan 8.270 nan 0.000 0.531 7 T N 0.305 114.846 114.554 -0.020 0.000 2.932 7 T HA 0.423 4.773 4.350 0.000 0.000 0.318 7 T C -1.184 173.464 174.700 -0.086 0.000 1.265 7 T CA -0.604 61.456 62.100 -0.067 0.000 1.036 7 T CB 1.956 70.777 68.868 -0.079 0.000 1.209 7 T HN -0.077 nan 8.240 nan 0.000 0.484 8 I N 3.649 124.155 120.570 -0.106 0.000 2.362 8 I HA 0.517 4.687 4.170 0.000 0.000 0.289 8 I C 0.188 176.258 176.117 -0.078 0.000 0.994 8 I CA -0.928 60.323 61.300 -0.082 0.000 1.158 8 I CB 0.963 38.925 38.000 -0.062 0.000 1.315 8 I HN 0.692 nan 8.210 nan 0.000 0.451 9 I N 3.593 124.131 120.570 -0.053 0.000 2.910 9 I HA 0.591 4.761 4.170 0.000 0.000 0.310 9 I C 0.184 176.302 176.117 0.001 0.000 1.043 9 I CA -0.712 60.567 61.300 -0.035 0.000 1.053 9 I CB 1.687 39.665 38.000 -0.037 0.000 1.242 9 I HN 0.477 nan 8.210 nan 0.000 0.452 10 N N 1.328 120.035 118.700 0.012 0.000 2.725 10 N HA -0.179 4.561 4.740 0.000 0.000 0.251 10 N C -0.400 175.149 175.510 0.066 0.000 1.031 10 N CA 1.054 54.123 53.050 0.032 0.000 0.720 10 N CB -1.235 37.267 38.487 0.025 0.000 0.930 10 N HN 0.895 nan 8.380 nan 0.000 0.543 11 A N 0.456 123.336 122.820 0.100 0.000 2.301 11 A HA 0.634 4.954 4.320 0.000 0.000 0.312 11 A C 0.622 178.330 177.584 0.206 0.000 1.182 11 A CA -0.516 51.595 52.037 0.124 0.000 0.826 11 A CB 1.109 20.170 19.000 0.101 0.000 1.134 11 A HN 0.269 nan 8.150 nan 0.000 0.501 12 R N 0.985 121.577 120.500 0.154 0.000 2.486 12 R HA 0.681 5.021 4.340 0.000 0.000 0.286 12 R C -1.165 175.189 176.300 0.089 0.000 0.999 12 R CA -0.421 55.785 56.100 0.178 0.000 0.993 12 R CB 1.233 31.612 30.300 0.131 0.000 1.084 12 R HN 0.670 nan 8.270 nan 0.000 0.487 13 L N 2.861 124.104 121.223 0.034 0.000 2.381 13 L HA 0.474 4.814 4.340 0.000 0.000 0.268 13 L C -2.319 174.523 176.870 -0.047 0.000 0.997 13 L CA -2.562 52.222 54.840 -0.094 0.000 0.818 13 L CB 2.233 44.083 42.059 -0.348 0.000 1.310 13 L HN 0.304 nan 8.230 nan 0.000 0.416 14 P HA 0.082 nan 4.420 nan 0.000 0.265 14 P C 0.769 178.056 177.300 -0.022 0.000 1.193 14 P CA 0.626 63.726 63.100 0.000 0.000 0.765 14 P CB 0.732 32.444 31.700 0.019 0.000 0.823 15 G N 0.910 109.714 108.800 0.008 0.000 2.196 15 G HA2 -0.219 3.741 3.960 0.000 0.000 0.268 15 G HA3 -0.219 3.741 3.960 0.000 0.000 0.268 15 G C 0.121 175.028 174.900 0.012 0.000 0.975 15 G CA 0.026 45.130 45.100 0.006 0.000 0.648 15 G HN 0.535 nan 8.290 nan 0.000 0.538 16 E N 0.392 120.602 120.200 0.017 0.000 2.221 16 E HA 0.518 4.868 4.350 0.000 0.000 0.268 16 E C -0.053 176.672 176.600 0.209 0.000 0.933 16 E CA -0.697 55.751 56.400 0.080 0.000 0.809 16 E CB 1.293 30.939 29.700 -0.090 0.000 1.190 16 E HN 0.343 nan 8.360 nan 0.000 0.406 17 E N 0.240 120.613 120.200 0.289 0.000 2.283 17 E HA 0.486 4.836 4.350 0.000 0.000 0.271 17 E C 0.660 177.447 176.600 0.311 0.000 1.031 17 E CA -0.214 56.328 56.400 0.237 0.000 0.868 17 E CB 1.220 31.014 29.700 0.156 0.000 1.094 17 E HN 0.710 nan 8.360 nan 0.000 0.401 18 G N 0.947 109.846 108.800 0.164 0.000 2.645 18 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 18 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 18 G C -0.571 174.385 174.900 0.093 0.000 1.322 18 G CA -0.263 44.870 45.100 0.055 0.000 0.898 18 G HN 0.387 nan 8.290 nan 0.000 0.573 19 L N -1.211 119.939 121.223 -0.123 0.000 2.330 19 L HA 0.824 5.164 4.340 0.000 0.000 0.271 19 L C -0.431 176.223 176.870 -0.360 0.000 1.013 19 L CA -0.802 54.008 54.840 -0.049 0.000 0.816 19 L CB 1.864 43.900 42.059 -0.039 0.000 1.287 19 L HN 0.657 nan 8.230 nan 0.000 0.435 20 W N 0.409 121.704 121.300 -0.009 0.000 3.033 20 W HA 0.551 5.211 4.660 0.000 0.000 0.336 20 W C -0.578 175.911 176.519 -0.051 0.000 1.173 20 W CA -0.449 56.884 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 0.287 nan 8.180 nan 0.000 0.536 21 Q N 2.145 122.026 119.800 0.134 0.000 2.331 21 Q HA 0.652 4.992 4.340 0.000 0.000 0.267 21 Q C -1.273 174.655 176.000 -0.119 0.000 1.006 21 Q CA -0.463 55.304 55.803 -0.061 0.000 0.818 21 Q CB 1.192 29.839 28.738 -0.151 0.000 1.276 21 Q HN 0.566 nan 8.270 nan 0.000 0.450 22 I N 4.291 124.759 120.570 -0.169 0.000 2.354 22 I HA 0.267 4.437 4.170 0.000 0.000 0.286 22 I C -0.775 175.218 176.117 -0.207 0.000 1.007 22 I CA -0.755 60.474 61.300 -0.118 0.000 1.167 22 I CB 0.962 38.935 38.000 -0.045 0.000 1.320 22 I HN 0.673 nan 8.210 nan 0.000 0.458 23 H N 6.228 125.316 119.070 0.030 0.000 2.580 23 H HA 0.534 5.090 4.556 0.000 0.000 0.322 23 H C -0.562 174.769 175.328 0.006 0.000 1.082 23 H CA -0.201 55.857 56.048 0.015 0.000 1.383 23 H CB 0.892 30.665 29.762 0.018 0.000 1.450 23 H HN 0.394 nan 8.280 nan 0.000 0.505 24 L N 2.716 123.999 121.223 0.100 0.000 2.346 24 L HA 0.519 4.859 4.340 0.000 0.000 0.274 24 L C -0.412 176.486 176.870 0.047 0.000 1.007 24 L CA -0.704 54.166 54.840 0.050 0.000 0.818 24 L CB 1.774 43.841 42.059 0.014 0.000 1.284 24 L HN 0.588 nan 8.230 nan 0.000 0.424 25 Q N 2.198 122.016 119.800 0.030 0.000 2.313 25 Q HA 0.177 4.517 4.340 0.000 0.000 0.260 25 Q C -1.458 174.548 176.000 0.010 0.000 0.972 25 Q CA -0.499 55.315 55.803 0.020 0.000 0.886 25 Q CB 1.727 30.477 28.738 0.021 0.000 1.373 25 Q HN 0.715 nan 8.270 nan 0.000 0.416 26 D N 3.147 123.549 120.400 0.005 0.000 2.723 26 D HA -0.209 4.431 4.640 0.000 0.000 0.236 26 D C 0.639 176.936 176.300 -0.004 0.000 1.138 26 D CA 1.817 55.817 54.000 -0.001 0.000 0.676 26 D CB -1.250 39.549 40.800 -0.000 0.000 1.069 26 D HN 1.160 nan 8.370 nan 0.000 0.430 27 G N -0.644 108.154 108.800 -0.005 0.000 2.168 27 G HA2 -0.368 3.592 3.960 0.000 0.000 0.263 27 G HA3 -0.368 3.592 3.960 0.000 0.000 0.263 27 G C 0.344 175.240 174.900 -0.008 0.000 0.977 27 G CA 1.125 46.219 45.100 -0.010 0.000 0.659 27 G HN 0.535 nan 8.290 nan 0.000 0.533 28 K N -0.851 119.548 120.400 -0.002 0.000 2.395 28 K HA 0.710 5.030 4.320 0.000 0.000 0.245 28 K C -0.068 176.536 176.600 0.008 0.000 1.017 28 K CA -1.191 55.096 56.287 0.000 0.000 0.852 28 K CB 1.753 34.255 32.500 0.003 0.000 1.311 28 K HN 0.087 nan 8.250 nan 0.000 0.452 29 I N 2.130 122.704 120.570 0.007 0.000 2.337 29 I HA -0.036 4.134 4.170 0.000 0.000 0.291 29 I C 1.294 177.431 176.117 0.034 0.000 1.046 29 I CA 0.107 61.419 61.300 0.019 0.000 1.324 29 I CB 1.212 39.215 38.000 0.005 0.000 1.409 29 I HN 0.756 nan 8.210 nan 0.000 0.494 30 S N 4.793 120.528 115.700 0.058 0.000 2.421 30 S HA 0.376 4.846 4.470 0.000 0.000 0.224 30 S C 0.684 175.322 174.600 0.064 0.000 1.035 30 S CA 0.226 58.457 58.200 0.052 0.000 0.953 30 S CB 0.346 63.575 63.200 0.048 0.000 0.810 30 S HN 0.733 nan 8.310 nan 0.000 0.497 31 A N 0.069 122.962 122.820 0.121 0.000 2.597 31 A HA 0.720 5.040 4.320 0.000 0.000 0.292 31 A C -1.777 175.947 177.584 0.233 0.000 1.057 31 A CA -0.868 51.257 52.037 0.146 0.000 0.674 31 A CB 0.700 19.760 19.000 0.101 0.000 1.278 31 A HN 0.330 nan 8.150 nan 0.000 0.416 32 I N 1.838 122.528 120.570 0.201 0.000 2.439 32 I HA 0.395 4.565 4.170 0.000 0.000 0.285 32 I C -1.372 174.933 176.117 0.313 0.000 1.021 32 I CA -0.414 61.019 61.300 0.221 0.000 1.091 32 I CB 2.073 40.146 38.000 0.123 0.000 1.242 32 I HN 0.508 nan 8.210 nan 0.000 0.439 33 D N 5.348 125.954 120.400 0.343 0.000 2.619 33 D HA 0.540 5.180 4.640 0.000 0.000 0.241 33 D C -0.331 176.057 176.300 0.146 0.000 1.087 33 D CA -0.381 53.784 54.000 0.275 0.000 0.851 33 D CB 2.599 43.535 40.800 0.227 0.000 1.474 33 D HN 0.508 nan 8.370 nan 0.000 0.478 34 A N 1.904 124.610 122.820 -0.190 0.000 2.386 34 A HA 0.340 4.660 4.320 0.000 0.000 0.248 34 A C 0.064 177.381 177.584 -0.444 0.000 1.082 34 A CA -0.187 51.326 52.037 -0.873 0.000 0.789 34 A CB 0.454 18.743 19.000 -1.184 0.000 1.025 34 A HN 0.489 nan 8.150 nan 0.000 0.490 35 Q N 0.122 119.636 119.800 -0.476 0.000 2.301 35 Q HA 0.441 4.781 4.340 0.000 0.000 0.267 35 Q C 0.547 176.402 176.000 -0.242 0.000 1.035 35 Q CA -0.085 55.568 55.803 -0.250 0.000 0.856 35 Q CB 1.727 30.362 28.738 -0.173 0.000 1.337 35 Q HN 0.845 nan 8.270 nan 0.000 0.450 36 S N -0.736 114.874 115.700 -0.150 0.000 2.556 36 S HA 0.389 4.859 4.470 0.000 0.000 0.216 36 S C 0.552 175.101 174.600 -0.086 0.000 0.970 36 S CA 0.139 58.268 58.200 -0.119 0.000 0.912 36 S CB 0.512 63.661 63.200 -0.086 0.000 0.790 36 S HN 0.720 nan 8.310 nan 0.000 0.504 37 G N 0.305 109.058 108.800 -0.080 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 -1.591 173.282 174.900 -0.044 0.000 1.320 37 G CA -0.593 44.476 45.100 -0.052 0.000 0.800 37 G HN 0.166 nan 8.290 nan 0.000 0.481 38 V N 2.056 121.954 119.914 -0.026 0.000 2.555 38 V HA 0.347 4.467 4.120 0.000 0.000 0.286 38 V C 0.457 176.542 176.094 -0.015 0.000 1.044 38 V CA -0.228 62.063 62.300 -0.016 0.000 1.026 38 V CB 1.185 33.006 31.823 -0.004 0.000 0.981 38 V HN 0.560 nan 8.190 nan 0.000 0.480 39 M N 7.280 126.871 119.600 -0.014 0.000 2.274 39 M HA 0.407 4.887 4.480 0.000 0.000 0.344 39 M C -2.200 174.097 176.300 -0.005 0.000 1.161 39 M CA -2.136 53.157 55.300 -0.012 0.000 1.126 39 M CB 1.255 33.846 32.600 -0.015 0.000 1.522 39 M HN 0.389 nan 8.290 nan 0.000 0.461 40 P HA 0.258 nan 4.420 nan 0.000 0.278 40 P C -0.489 176.811 177.300 -0.000 0.000 1.238 40 P CA -0.553 62.548 63.100 0.000 0.000 0.794 40 P CB 1.002 32.703 31.700 0.001 0.000 0.955 41 I N 1.385 121.957 120.570 0.002 0.000 2.945 41 I HA 0.435 4.605 4.170 0.000 0.000 0.292 41 I C 0.358 176.475 176.117 -0.000 0.000 1.093 41 I CA 0.902 62.201 61.300 -0.001 0.000 1.336 41 I CB 0.815 38.818 38.000 0.004 0.000 1.435 41 I HN 0.563 nan 8.210 nan 0.000 0.593 42 T N 2.935 117.487 114.554 -0.004 0.000 2.686 42 T HA 0.319 4.669 4.350 0.000 0.000 0.308 42 T C -1.575 173.122 174.700 -0.005 0.000 1.667 42 T CA -0.743 61.357 62.100 -0.001 0.000 0.987 42 T CB 0.440 69.309 68.868 0.002 0.000 1.652 42 T HN 0.570 nan 8.240 nan 0.000 0.496 43 E N 2.713 122.912 120.200 -0.001 0.000 2.452 43 E HA 0.292 4.642 4.350 0.000 0.000 0.261 43 E C 0.673 177.269 176.600 -0.006 0.000 0.987 43 E CA 0.498 56.896 56.400 -0.003 0.000 0.926 43 E CB 0.039 29.740 29.700 0.001 0.000 0.934 43 E HN 0.594 nan 8.360 nan 0.000 0.452 44 N N 0.207 118.899 118.700 -0.013 0.000 2.909 44 N HA -0.173 4.567 4.740 0.000 0.000 0.242 44 N C -0.939 174.554 175.510 -0.028 0.000 0.975 44 N CA 1.027 54.067 53.050 -0.017 0.000 0.921 44 N CB -1.194 37.290 38.487 -0.005 0.000 1.112 44 N HN 0.303 nan 8.380 nan 0.000 0.581 45 S N 0.552 116.231 115.700 -0.035 0.000 2.449 45 S HA 0.571 5.041 4.470 0.000 0.000 0.310 45 S C -0.265 174.289 174.600 -0.077 0.000 1.096 45 S CA -0.634 57.537 58.200 -0.047 0.000 1.095 45 S CB 2.210 65.391 63.200 -0.031 0.000 1.007 45 S HN 0.257 nan 8.310 nan 0.000 0.474 46 L N 3.853 125.011 121.223 -0.108 0.000 2.265 46 L HA 0.483 4.823 4.340 0.000 0.000 0.289 46 L C -0.583 176.217 176.870 -0.116 0.000 1.033 46 L CA -0.339 54.394 54.840 -0.179 0.000 0.814 46 L CB 0.948 42.850 42.059 -0.263 0.000 1.203 46 L HN 0.459 nan 8.230 nan 0.000 0.423 47 D N 3.846 124.199 120.400 -0.078 0.000 2.339 47 D HA 0.308 4.948 4.640 0.000 0.000 0.241 47 D C 0.763 177.083 176.300 0.034 0.000 1.183 47 D CA 0.290 54.283 54.000 -0.012 0.000 0.859 47 D CB 1.863 42.671 40.800 0.014 0.000 1.067 47 D HN 0.693 nan 8.370 nan 0.000 0.484 48 A N 3.880 126.722 122.820 0.037 0.000 2.167 48 A HA -0.026 4.294 4.320 0.000 0.000 0.214 48 A C 0.831 178.465 177.584 0.084 0.000 1.151 48 A CA 0.418 52.500 52.037 0.075 0.000 0.735 48 A CB -0.468 18.566 19.000 0.058 0.000 0.802 48 A HN 0.806 nan 8.150 nan 0.000 0.467 49 E N -0.985 119.255 120.200 0.066 0.000 2.360 49 E HA -0.308 4.042 4.350 0.000 0.000 0.238 49 E C -0.239 176.397 176.600 0.061 0.000 1.186 49 E CA 0.538 56.975 56.400 0.061 0.000 0.719 49 E CB -1.998 27.745 29.700 0.071 0.000 1.236 49 E HN 0.788 nan 8.360 nan 0.000 0.386 50 Q N -3.671 116.165 119.800 0.061 0.000 2.481 50 Q HA -0.215 4.125 4.340 0.000 0.000 0.258 50 Q C 0.570 176.616 176.000 0.076 0.000 0.961 50 Q CA 0.883 56.726 55.803 0.067 0.000 1.121 50 Q CB -1.677 27.095 28.738 0.057 0.000 1.503 50 Q HN 0.564 nan 8.270 nan 0.000 0.544 51 G N 0.126 108.972 108.800 0.077 0.000 2.557 51 G HA2 0.526 4.486 3.960 0.000 0.000 0.292 51 G HA3 0.526 4.486 3.960 0.000 0.000 0.292 51 G C -0.645 174.300 174.900 0.074 0.000 1.237 51 G CA -0.711 44.435 45.100 0.077 0.000 0.978 51 G HN 0.057 nan 8.290 nan 0.000 0.498 52 L N 0.295 121.558 121.223 0.065 0.000 2.276 52 L HA 0.523 4.863 4.340 0.000 0.000 0.286 52 L C -0.173 176.708 176.870 0.018 0.000 1.061 52 L CA -0.235 54.635 54.840 0.050 0.000 0.807 52 L CB 1.627 43.718 42.059 0.053 0.000 1.177 52 L HN 0.159 nan 8.230 nan 0.000 0.429 53 V N 6.777 126.693 119.914 0.003 0.000 2.398 53 V HA 0.548 4.668 4.120 0.000 0.000 0.286 53 V C 0.085 176.137 176.094 -0.071 0.000 1.026 53 V CA -0.434 61.846 62.300 -0.032 0.000 0.868 53 V CB 1.295 33.105 31.823 -0.020 0.000 0.982 53 V HN 0.735 nan 8.190 nan 0.000 0.443 54 I N 3.082 123.579 120.570 -0.122 0.000 3.074 54 I HA 0.750 4.920 4.170 0.000 0.000 0.310 54 I C -2.795 173.177 176.117 -0.241 0.000 1.153 54 I CA -2.720 58.484 61.300 -0.160 0.000 0.993 54 I CB 2.675 40.569 38.000 -0.177 0.000 1.237 54 I HN 0.334 nan 8.210 nan 0.000 0.443 55 P HA 0.292 nan 4.420 nan 0.000 0.273 55 P C -2.684 174.406 177.300 -0.350 0.000 1.250 55 P CA -1.318 61.485 63.100 -0.495 0.000 0.793 55 P CB -0.600 30.464 31.700 -1.059 0.000 1.011 56 P HA 0.051 nan 4.420 nan 0.000 0.268 56 P C -0.118 177.259 177.300 0.129 0.000 1.208 56 P CA 0.514 63.595 63.100 -0.032 0.000 0.777 56 P CB 0.049 31.821 31.700 0.120 0.000 0.875 57 F N 0.338 120.374 119.950 0.143 0.000 2.490 57 F HA 0.194 4.721 4.527 -0.000 0.000 0.336 57 F C 0.809 176.714 175.800 0.174 0.000 1.178 57 F CA -0.041 58.041 58.000 0.136 0.000 1.301 57 F CB 0.477 39.538 39.000 0.102 0.000 1.175 57 F HN -0.019 nan 8.300 nan 0.000 0.593 58 V N 1.302 121.430 119.914 0.356 0.000 2.735 58 V HA 0.279 4.399 4.120 0.000 0.000 0.310 58 V C -0.860 175.326 176.094 0.154 0.000 1.061 58 V CA -0.805 61.629 62.300 0.223 0.000 0.913 58 V CB 1.920 33.795 31.823 0.087 0.000 1.005 58 V HN 0.594 nan 8.190 nan 0.000 0.428 59 E N 6.727 127.001 120.200 0.123 0.000 2.121 59 E HA 0.410 4.760 4.350 0.000 0.000 0.255 59 E C -1.985 174.651 176.600 0.060 0.000 0.906 59 E CA -2.216 54.241 56.400 0.094 0.000 0.745 59 E CB 1.672 31.421 29.700 0.083 0.000 1.155 59 E HN 0.343 nan 8.360 nan 0.000 0.424 60 P HA -0.028 nan 4.420 nan 0.000 0.236 60 P C -0.641 176.696 177.300 0.061 0.000 1.177 60 P CA 0.533 63.650 63.100 0.029 0.000 0.773 60 P CB 0.100 31.816 31.700 0.028 0.000 0.878 61 H N -1.247 117.808 119.070 -0.025 0.000 3.287 61 H HA 0.584 5.141 4.556 0.000 0.000 0.329 61 H C -1.493 173.826 175.328 -0.014 0.000 1.130 61 H CA -0.544 55.489 56.048 -0.025 0.000 1.593 61 H CB 0.590 30.286 29.762 -0.109 0.000 1.916 61 H HN -0.116 nan 8.280 nan 0.000 0.503 62 I N 3.242 123.856 120.570 0.072 0.000 2.994 62 I HA 0.307 4.477 4.170 0.000 0.000 0.306 62 I C -1.149 174.904 176.117 -0.108 0.000 1.195 62 I CA -0.741 60.613 61.300 0.091 0.000 1.001 62 I CB 2.071 40.101 38.000 0.050 0.000 1.244 62 I HN 0.699 nan 8.210 nan 0.000 0.437 63 H N 7.880 126.982 119.070 0.053 0.000 2.643 63 H HA 0.336 4.892 4.556 0.000 0.000 0.259 63 H C 0.395 175.718 175.328 -0.010 0.000 1.298 63 H CA -0.253 55.795 56.048 -0.000 0.000 1.301 63 H CB 1.293 31.028 29.762 -0.046 0.000 1.422 63 H HN 0.512 nan 8.280 nan 0.000 0.521 64 L N 1.125 122.355 121.223 0.012 0.000 2.465 64 L HA -0.123 4.217 4.340 0.000 0.000 0.224 64 L C 1.816 178.698 176.870 0.021 0.000 1.145 64 L CA 0.613 55.448 54.840 -0.008 0.000 0.834 64 L CB -0.043 41.971 42.059 -0.075 0.000 0.944 64 L HN 0.494 nan 8.230 nan 0.000 0.451 65 D N -1.365 119.062 120.400 0.045 0.000 2.277 65 D HA -0.148 4.492 4.640 0.000 0.000 0.208 65 D C 1.712 178.099 176.300 0.145 0.000 0.962 65 D CA 1.500 55.546 54.000 0.076 0.000 0.865 65 D CB -0.333 40.507 40.800 0.067 0.000 0.939 65 D HN 0.319 nan 8.370 nan 0.000 0.510 66 T N -4.181 110.426 114.554 0.089 0.000 3.010 66 T HA 0.102 4.452 4.350 0.000 0.000 0.257 66 T C 0.955 175.790 174.700 0.226 0.000 1.020 66 T CA -0.217 61.953 62.100 0.117 0.000 0.938 66 T CB -0.283 68.468 68.868 -0.195 0.000 1.049 66 T HN 0.030 nan 8.240 nan 0.000 0.522 67 T N 2.521 117.165 114.554 0.149 0.000 2.937 67 T HA 0.102 4.452 4.350 0.000 0.000 0.316 67 T C 0.408 175.145 174.700 0.062 0.000 1.079 67 T CA 0.415 62.586 62.100 0.119 0.000 1.131 67 T CB -0.075 68.817 68.868 0.040 0.000 1.000 67 T HN 0.467 nan 8.240 nan 0.000 0.549 68 Q N 0.586 120.407 119.800 0.035 0.000 2.465 68 Q HA -0.164 4.176 4.340 0.000 0.000 0.248 68 Q C 1.017 176.865 176.000 -0.253 0.000 0.819 68 Q CA 1.614 57.326 55.803 -0.152 0.000 1.219 68 Q CB -2.724 25.921 28.738 -0.155 0.000 1.472 68 Q HN 1.042 nan 8.270 nan 0.000 0.630 69 T N -3.578 110.914 114.554 -0.103 0.000 3.069 69 T HA 0.564 4.914 4.350 0.000 0.000 0.252 69 T C 0.803 175.370 174.700 -0.222 0.000 1.053 69 T CA 0.389 62.423 62.100 -0.109 0.000 0.964 69 T CB 0.379 69.339 68.868 0.153 0.000 1.005 69 T HN 0.501 nan 8.240 nan 0.000 0.532 70 A N 0.790 123.448 122.820 -0.270 0.000 2.540 70 A HA 0.515 4.835 4.320 0.000 0.000 0.239 70 A C 1.740 178.845 177.584 -0.798 0.000 1.061 70 A CA 0.354 52.234 52.037 -0.262 0.000 0.758 70 A CB -1.072 18.018 19.000 0.150 0.000 0.991 70 A HN 1.502 nan 8.150 nan 0.000 0.502 71 G N 1.171 109.371 108.800 -1.000 0.000 2.179 71 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 71 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 71 G C 0.052 174.396 174.900 -0.927 0.000 0.977 71 G CA 0.668 44.700 45.100 -1.780 0.000 0.641 71 G HN 1.015 nan 8.290 nan 0.000 0.533 72 Q N 0.060 119.519 119.800 -0.568 0.000 2.357 72 Q HA 0.404 4.744 4.340 0.000 0.000 0.266 72 Q C -1.699 174.125 176.000 -0.294 0.000 1.021 72 Q CA -1.834 53.741 55.803 -0.380 0.000 0.784 72 Q CB 2.663 31.207 28.738 -0.322 0.000 1.243 72 Q HN 0.268 nan 8.270 nan 0.000 0.465 73 P HA -0.018 nan 4.420 nan 0.000 0.240 73 P C -0.465 176.695 177.300 -0.234 0.000 1.190 73 P CA 0.544 63.512 63.100 -0.221 0.000 0.781 73 P CB 0.742 32.348 31.700 -0.156 0.000 0.931 74 N N -0.557 118.002 118.700 -0.235 0.000 2.380 74 N HA 0.202 4.942 4.740 0.000 0.000 0.290 74 N C -0.903 174.478 175.510 -0.214 0.000 1.236 74 N CA -0.412 52.534 53.050 -0.174 0.000 0.780 74 N CB 0.876 39.328 38.487 -0.058 0.000 1.438 74 N HN -0.060 nan 8.380 nan 0.000 0.491 75 W N 0.300 121.582 121.300 -0.030 0.000 2.303 75 W HA 0.299 4.959 4.660 0.000 0.000 0.334 75 W C 1.015 177.515 176.519 -0.031 0.000 1.197 75 W CA -0.455 56.876 57.345 -0.024 0.000 1.262 75 W CB 0.486 29.942 29.460 -0.007 0.000 1.153 75 W HN 0.314 nan 8.180 nan 0.000 0.596 76 N N 2.289 121.142 118.700 0.255 0.000 2.402 76 N HA -0.015 4.725 4.740 0.000 0.000 0.252 76 N C 0.648 176.239 175.510 0.135 0.000 1.118 76 N CA 0.312 53.434 53.050 0.121 0.000 0.945 76 N CB 0.908 39.433 38.487 0.063 0.000 1.147 76 N HN 0.461 nan 8.380 nan 0.000 0.495 77 Q N 1.458 121.319 119.800 0.102 0.000 2.250 77 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 77 Q C 1.538 177.564 176.000 0.045 0.000 0.941 77 Q CA 0.863 56.705 55.803 0.066 0.000 0.872 77 Q CB -0.002 28.772 28.738 0.060 0.000 0.965 77 Q HN 0.787 nan 8.270 nan 0.000 0.480 78 S N -1.034 114.700 115.700 0.056 0.000 2.446 78 S HA 0.118 4.588 4.470 0.000 0.000 0.225 78 S C 1.596 176.233 174.600 0.062 0.000 1.016 78 S CA 0.893 59.124 58.200 0.052 0.000 0.943 78 S CB 0.150 63.389 63.200 0.064 0.000 0.786 78 S HN 0.437 nan 8.310 nan 0.000 0.508 79 G N 1.459 110.307 108.800 0.080 0.000 2.179 79 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 79 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 79 G C 0.297 175.301 174.900 0.173 0.000 0.977 79 G CA 0.563 45.744 45.100 0.134 0.000 0.641 79 G HN 1.230 nan 8.290 nan 0.000 0.533 80 T N -1.713 112.898 114.554 0.095 0.000 2.828 80 T HA 0.577 4.927 4.350 0.000 0.000 0.290 80 T C 1.622 176.365 174.700 0.071 0.000 1.019 80 T CA 0.154 62.294 62.100 0.066 0.000 1.031 80 T CB 1.697 70.612 68.868 0.078 0.000 1.001 80 T HN 0.876 nan 8.240 nan 0.000 0.531 81 L N 1.053 122.329 121.223 0.089 0.000 2.017 81 L HA 0.089 4.429 4.340 0.000 0.000 0.208 81 L C 2.172 179.146 176.870 0.174 0.000 1.073 81 L CA 1.684 56.623 54.840 0.165 0.000 0.745 81 L CB -1.298 40.897 42.059 0.226 0.000 0.894 81 L HN 0.805 nan 8.230 nan 0.000 0.432 82 F N 0.880 120.873 119.950 0.072 0.000 2.065 82 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 82 F C 2.599 178.419 175.800 0.033 0.000 1.112 82 F CA 2.349 60.397 58.000 0.079 0.000 1.212 82 F CB -0.422 38.621 39.000 0.073 0.000 0.975 82 F HN 0.383 nan 8.300 nan 0.000 0.476 83 E N -0.474 119.773 120.200 0.078 0.000 2.150 83 E HA -0.110 4.240 4.350 0.000 0.000 0.193 83 E C 2.450 178.945 176.600 -0.175 0.000 0.985 83 E CA 0.980 57.347 56.400 -0.055 0.000 0.814 83 E CB -0.665 29.067 29.700 0.052 0.000 0.752 83 E HN 0.523 nan 8.360 nan 0.000 0.466 84 G N 1.318 109.975 108.800 -0.239 0.000 2.418 84 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 84 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 84 G C 1.563 176.113 174.900 -0.584 0.000 1.158 84 G CA 0.893 45.658 45.100 -0.558 0.000 0.771 84 G HN 0.262 nan 8.290 nan 0.000 0.545 85 I N 0.462 120.857 120.570 -0.291 0.000 2.226 85 I HA -0.145 4.025 4.170 0.000 0.000 0.245 85 I C 2.748 178.831 176.117 -0.057 0.000 1.100 85 I CA 1.222 62.501 61.300 -0.035 0.000 1.374 85 I CB -0.270 37.753 38.000 0.040 0.000 1.057 85 I HN 0.264 nan 8.210 nan 0.000 0.413 86 E N 0.423 120.504 120.200 -0.198 0.000 2.106 86 E HA -0.167 4.183 4.350 0.000 0.000 0.192 86 E C 2.333 178.873 176.600 -0.100 0.000 0.984 86 E CA 0.685 56.988 56.400 -0.161 0.000 0.806 86 E CB -0.014 29.549 29.700 -0.229 0.000 0.750 86 E HN 0.333 nan 8.360 nan 0.000 0.458 87 R N 0.549 120.977 120.500 -0.121 0.000 2.092 87 R HA -0.121 4.219 4.340 0.000 0.000 0.231 87 R C 1.973 178.225 176.300 -0.080 0.000 1.119 87 R CA 0.825 56.859 56.100 -0.110 0.000 0.970 87 R CB -0.711 29.511 30.300 -0.130 0.000 0.864 87 R HN 0.487 nan 8.270 nan 0.000 0.440 88 W N 1.467 122.627 121.300 -0.233 0.000 2.381 88 W HA -0.130 4.530 4.660 -0.000 0.000 0.301 88 W C 1.696 178.180 176.519 -0.059 0.000 1.205 88 W CA 1.565 58.830 57.345 -0.133 0.000 1.285 88 W CB -0.129 29.298 29.460 -0.055 0.000 1.133 88 W HN 0.089 nan 8.180 nan 0.000 0.521 89 A N 0.969 123.796 122.820 0.012 0.000 1.972 89 A HA -0.237 4.083 4.320 0.000 0.000 0.219 89 A C 1.735 179.226 177.584 -0.154 0.000 1.169 89 A CA 1.832 53.833 52.037 -0.060 0.000 0.635 89 A CB -0.860 18.152 19.000 0.021 0.000 0.810 89 A HN 0.518 nan 8.150 nan 0.000 0.446 90 E N -1.077 119.031 120.200 -0.154 0.000 2.418 90 E HA -0.093 4.257 4.350 0.000 0.000 0.197 90 E C 1.922 178.396 176.600 -0.210 0.000 1.026 90 E CA 0.542 56.851 56.400 -0.152 0.000 0.862 90 E CB -0.042 29.583 29.700 -0.125 0.000 0.799 90 E HN 0.587 nan 8.360 nan 0.000 0.518 91 R N 1.133 121.439 120.500 -0.324 0.000 2.334 91 R HA 0.054 4.394 4.340 0.000 0.000 0.216 91 R C 1.839 177.890 176.300 -0.414 0.000 0.905 91 R CA 0.014 55.883 56.100 -0.384 0.000 1.064 91 R CB 0.224 30.223 30.300 -0.501 0.000 1.046 91 R HN -0.083 nan 8.270 nan 0.000 0.508 92 K N 0.500 120.669 120.400 -0.384 0.000 2.144 92 K HA -0.199 4.121 4.320 0.000 0.000 0.209 92 K C 1.607 178.092 176.600 -0.192 0.000 1.047 92 K CA 1.823 57.935 56.287 -0.292 0.000 0.927 92 K CB -0.148 32.248 32.500 -0.173 0.000 0.716 92 K HN 0.258 nan 8.250 nan 0.000 0.454 93 A N 0.435 123.160 122.820 -0.159 0.000 2.125 93 A HA -0.064 4.256 4.320 0.000 0.000 0.219 93 A C 1.773 179.290 177.584 -0.112 0.000 1.156 93 A CA 1.029 53.000 52.037 -0.111 0.000 0.671 93 A CB -0.252 18.692 19.000 -0.094 0.000 0.794 93 A HN 0.330 nan 8.150 nan 0.000 0.459 94 L N -1.173 119.957 121.223 -0.155 0.000 2.585 94 L HA 0.208 4.548 4.340 0.000 0.000 0.226 94 L C 0.406 177.200 176.870 -0.126 0.000 1.113 94 L CA -0.334 54.424 54.840 -0.137 0.000 0.876 94 L CB 0.006 41.967 42.059 -0.164 0.000 1.072 94 L HN 0.266 nan 8.230 nan 0.000 0.468 95 L N 2.340 123.475 121.223 -0.147 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 -0.020 0.000 1.166 95 L CA 0.485 55.270 54.840 -0.091 0.000 0.964 95 L CB -0.306 41.691 42.059 -0.104 0.000 1.294 95 L HN 0.118 nan 8.230 nan 0.000 0.449 96 T N -1.240 113.315 114.554 0.001 0.000 2.888 96 T HA 0.272 4.622 4.350 0.000 0.000 0.288 96 T C 1.025 175.770 174.700 0.076 0.000 1.063 96 T CA -0.201 61.924 62.100 0.042 0.000 1.010 96 T CB 0.924 69.813 68.868 0.035 0.000 1.214 96 T HN 0.525 nan 8.240 nan 0.000 0.533 97 H N 0.521 119.599 119.070 0.014 0.000 2.265 97 H HA -0.113 4.443 4.556 0.000 0.000 0.295 97 H C 1.440 176.785 175.328 0.029 0.000 1.084 97 H CA 2.767 58.829 56.048 0.023 0.000 1.261 97 H CB -0.327 29.447 29.762 0.019 0.000 1.360 97 H HN 0.687 nan 8.280 nan 0.000 0.487 98 D N -0.529 119.942 120.400 0.119 0.000 2.144 98 D HA -0.140 4.500 4.640 0.000 0.000 0.199 98 D C 1.906 178.206 176.300 0.001 0.000 0.984 98 D CA 1.500 55.531 54.000 0.051 0.000 0.834 98 D CB -0.572 40.274 40.800 0.076 0.000 0.955 98 D HN 0.584 nan 8.370 nan 0.000 0.465 99 D N -0.028 120.372 120.400 0.001 0.000 2.117 99 D HA -0.121 4.519 4.640 0.000 0.000 0.197 99 D C 1.994 178.288 176.300 -0.010 0.000 0.987 99 D CA 0.793 54.785 54.000 -0.012 0.000 0.829 99 D CB 0.075 40.862 40.800 -0.023 0.000 0.961 99 D HN -0.045 nan 8.370 nan 0.000 0.460 100 V N 0.469 120.374 119.914 -0.016 0.000 2.343 100 V HA -0.222 3.898 4.120 0.000 0.000 0.247 100 V C 2.418 178.493 176.094 -0.031 0.000 1.051 100 V CA 1.859 64.152 62.300 -0.012 0.000 1.036 100 V CB -0.476 31.333 31.823 -0.024 0.000 0.654 100 V HN 0.239 nan 8.190 nan 0.000 0.451 101 K N -0.448 119.913 120.400 -0.065 0.000 2.057 101 K HA -0.225 4.095 4.320 0.000 0.000 0.207 101 K C 2.334 179.006 176.600 0.120 0.000 1.049 101 K CA 1.381 57.674 56.287 0.011 0.000 0.931 101 K CB -0.282 32.214 32.500 -0.006 0.000 0.714 101 K HN 0.343 nan 8.250 nan 0.000 0.440 102 Q N 1.521 121.359 119.800 0.063 0.000 2.050 102 Q HA -0.158 4.183 4.340 0.000 0.000 0.202 102 Q C 2.008 178.036 176.000 0.047 0.000 0.980 102 Q CA 1.633 57.471 55.803 0.059 0.000 0.840 102 Q CB 0.047 28.790 28.738 0.008 0.000 0.898 102 Q HN 0.289 nan 8.270 nan 0.000 0.424 103 R N -0.385 120.119 120.500 0.006 0.000 2.073 103 R HA -0.020 4.320 4.340 0.000 0.000 0.229 103 R C 2.371 178.639 176.300 -0.054 0.000 1.120 103 R CA 0.999 57.078 56.100 -0.036 0.000 0.967 103 R CB -0.349 29.937 30.300 -0.024 0.000 0.862 103 R HN 0.259 nan 8.270 nan 0.000 0.436 104 A N 0.397 123.199 122.820 -0.031 0.000 1.902 104 A HA -0.189 4.131 4.320 0.000 0.000 0.217 104 A C 1.810 179.331 177.584 -0.107 0.000 1.181 104 A CA 1.078 53.061 52.037 -0.090 0.000 0.623 104 A CB -0.881 18.049 19.000 -0.117 0.000 0.818 104 A HN 0.475 nan 8.150 nan 0.000 0.443 105 W N -0.369 120.864 121.300 -0.112 0.000 2.374 105 W HA -0.173 4.487 4.660 -0.000 0.000 0.288 105 W C 2.595 179.012 176.519 -0.171 0.000 1.218 105 W CA 1.540 58.817 57.345 -0.114 0.000 1.245 105 W CB 0.006 29.412 29.460 -0.091 0.000 1.126 105 W HN 0.480 nan 8.180 nan 0.000 0.545 106 Q N -0.231 119.586 119.800 0.027 0.000 2.050 106 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 106 Q C 1.967 177.640 176.000 -0.544 0.000 0.980 106 Q CA 2.708 58.387 55.803 -0.208 0.000 0.840 106 Q CB -0.852 27.726 28.738 -0.267 0.000 0.898 106 Q HN 0.045 nan 8.270 nan 0.000 0.424 107 T N 0.709 114.965 114.554 -0.498 0.000 2.821 107 T HA -0.023 4.327 4.350 0.000 0.000 0.267 107 T C 1.692 176.275 174.700 -0.195 0.000 1.046 107 T CA 1.075 62.872 62.100 -0.505 0.000 1.139 107 T CB -0.195 68.488 68.868 -0.308 0.000 0.871 107 T HN 0.209 nan 8.240 nan 0.000 0.454 108 L N 0.502 121.635 121.223 -0.149 0.000 2.083 108 L HA -0.106 4.234 4.340 0.000 0.000 0.209 108 L C 2.599 179.486 176.870 0.028 0.000 1.083 108 L CA 1.357 56.133 54.840 -0.107 0.000 0.752 108 L CB -0.394 41.474 42.059 -0.318 0.000 0.899 108 L HN 0.209 nan 8.230 nan 0.000 0.433 109 K N -1.086 119.373 120.400 0.098 0.000 2.097 109 K HA -0.179 4.141 4.320 0.000 0.000 0.205 109 K C 1.968 178.740 176.600 0.286 0.000 1.050 109 K CA 1.287 57.683 56.287 0.182 0.000 0.938 109 K CB -0.181 32.435 32.500 0.193 0.000 0.718 109 K HN 0.254 nan 8.250 nan 0.000 0.442 110 W N 2.032 123.362 121.300 0.051 0.000 2.363 110 W HA -0.094 4.566 4.660 0.000 0.000 0.296 110 W C 2.011 178.553 176.519 0.037 0.000 1.212 110 W CA 0.617 57.985 57.345 0.038 0.000 1.260 110 W CB -0.877 28.603 29.460 0.033 0.000 1.131 110 W HN 0.207 nan 8.180 nan 0.000 0.530 111 Q N -0.208 119.747 119.800 0.258 0.000 2.079 111 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 111 Q C 2.181 178.277 176.000 0.160 0.000 0.974 111 Q CA 1.661 57.567 55.803 0.171 0.000 0.840 111 Q CB -0.596 28.203 28.738 0.102 0.000 0.898 111 Q HN 0.277 nan 8.270 nan 0.000 0.430 112 I N 0.775 121.432 120.570 0.144 0.000 2.208 112 I HA -0.285 3.885 4.170 0.000 0.000 0.245 112 I C 2.406 178.606 176.117 0.137 0.000 1.097 112 I CA 1.035 62.417 61.300 0.137 0.000 1.363 112 I CB -0.416 37.647 38.000 0.105 0.000 1.051 112 I HN 0.159 nan 8.210 nan 0.000 0.413 113 A N 0.612 123.513 122.820 0.136 0.000 2.019 113 A HA -0.156 4.164 4.320 0.000 0.000 0.219 113 A C 1.637 179.288 177.584 0.112 0.000 1.164 113 A CA 1.594 53.696 52.037 0.108 0.000 0.644 113 A CB -0.497 18.560 19.000 0.096 0.000 0.805 113 A HN 0.430 nan 8.150 nan 0.000 0.449 114 N N -0.477 118.311 118.700 0.146 0.000 2.295 114 N HA 0.234 4.974 4.740 0.000 0.000 0.221 114 N C 0.945 176.626 175.510 0.285 0.000 1.129 114 N CA 0.797 53.953 53.050 0.175 0.000 0.836 114 N CB 0.221 38.794 38.487 0.143 0.000 1.040 114 N HN 0.560 nan 8.380 nan 0.000 0.494 115 G N 0.847 109.782 108.800 0.225 0.000 2.179 115 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 115 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 115 G C -0.013 175.036 174.900 0.250 0.000 1.010 115 G CA -0.092 45.135 45.100 0.212 0.000 0.736 115 G HN 0.393 nan 8.290 nan 0.000 0.513 116 I N 0.118 120.834 120.570 0.244 0.000 2.304 116 I HA 0.260 4.430 4.170 0.000 0.000 0.291 116 I C 1.221 177.414 176.117 0.127 0.000 1.018 116 I CA -0.229 61.208 61.300 0.228 0.000 1.260 116 I CB 1.428 39.546 38.000 0.197 0.000 1.390 116 I HN 0.139 nan 8.210 nan 0.000 0.475 117 Q N 3.980 123.827 119.800 0.079 0.000 2.217 117 Q HA 0.206 4.546 4.340 0.000 0.000 0.217 117 Q C -0.698 175.057 176.000 -0.408 0.000 0.844 117 Q CA 0.116 55.843 55.803 -0.126 0.000 0.957 117 Q CB 0.674 29.307 28.738 -0.176 0.000 1.127 117 Q HN 0.647 nan 8.270 nan 0.000 0.503 118 H N -0.707 118.418 119.070 0.092 0.000 2.782 118 H HA 0.485 5.041 4.556 -0.000 0.000 0.347 118 H C -1.350 173.991 175.328 0.020 0.000 1.038 118 H CA -0.622 55.454 56.048 0.046 0.000 1.255 118 H CB 1.911 31.700 29.762 0.046 0.000 1.623 118 H HN -0.184 nan 8.280 nan 0.000 0.525 119 V N 2.994 122.950 119.914 0.070 0.000 2.686 119 V HA 0.418 4.538 4.120 0.000 0.000 0.306 119 V C -0.530 175.535 176.094 -0.050 0.000 1.065 119 V CA -0.914 61.391 62.300 0.008 0.000 0.894 119 V CB 2.207 34.013 31.823 -0.029 0.000 1.004 119 V HN 0.698 nan 8.190 nan 0.000 0.424 120 R N 2.084 122.533 120.500 -0.085 0.000 2.337 120 R HA 0.629 4.969 4.340 0.000 0.000 0.319 120 R C -0.714 175.437 176.300 -0.248 0.000 0.954 120 R CA -0.114 55.877 56.100 -0.181 0.000 0.840 120 R CB 1.570 31.747 30.300 -0.206 0.000 1.164 120 R HN 0.779 nan 8.270 nan 0.000 0.472 121 T N 3.050 117.435 114.554 -0.283 0.000 2.824 121 T HA 0.322 4.672 4.350 0.000 0.000 0.280 121 T C -0.723 173.716 174.700 -0.434 0.000 0.995 121 T CA -0.523 61.398 62.100 -0.297 0.000 1.009 121 T CB 0.562 69.315 68.868 -0.191 0.000 0.955 121 T HN 0.583 nan 8.240 nan 0.000 0.452 122 H N 2.732 121.496 119.070 -0.510 0.000 2.487 122 H HA 0.538 5.094 4.556 0.000 0.000 0.333 122 H C -0.520 174.678 175.328 -0.218 0.000 1.114 122 H CA -0.420 55.357 56.048 -0.451 0.000 1.310 122 H CB 1.608 30.874 29.762 -0.827 0.000 1.462 122 H HN 0.293 nan 8.280 nan 0.000 0.516 123 V N 2.882 122.822 119.914 0.042 0.000 2.577 123 V HA -0.022 4.098 4.120 0.000 0.000 0.303 123 V C 0.055 176.214 176.094 0.108 0.000 1.042 123 V CA -0.997 61.339 62.300 0.060 0.000 0.872 123 V CB 2.077 33.893 31.823 -0.013 0.000 0.998 123 V HN 0.723 nan 8.190 nan 0.000 0.423 124 D N 3.386 123.828 120.400 0.071 0.000 2.412 124 D HA 0.072 4.712 4.640 0.000 0.000 0.257 124 D C 0.696 176.928 176.300 -0.113 0.000 1.217 124 D CA 0.291 54.240 54.000 -0.086 0.000 0.897 124 D CB 1.587 42.302 40.800 -0.141 0.000 1.132 124 D HN 0.501 nan 8.370 nan 0.000 0.493 125 V N 1.213 121.021 119.914 -0.178 0.000 3.121 125 V HA 0.279 4.399 4.120 0.000 0.000 0.344 125 V C 0.552 176.529 176.094 -0.194 0.000 1.390 125 V CA -0.431 61.787 62.300 -0.138 0.000 1.177 125 V CB 0.041 31.806 31.823 -0.097 0.000 1.163 125 V HN 0.316 nan 8.190 nan 0.000 0.484 126 S N 2.607 118.106 115.700 -0.335 0.000 3.266 126 S HA 0.409 4.879 4.470 0.000 0.000 0.209 126 S C -0.320 174.088 174.600 -0.321 0.000 1.409 126 S CA -0.053 57.802 58.200 -0.575 0.000 1.179 126 S CB -0.479 62.116 63.200 -1.008 0.000 1.218 126 S HN 0.808 nan 8.310 nan 0.000 0.514 127 D N 0.411 120.773 120.400 -0.063 0.000 2.613 127 D HA 0.428 5.068 4.640 0.000 0.000 0.230 127 D C 0.566 176.909 176.300 0.072 0.000 1.365 127 D CA -0.554 53.474 54.000 0.047 0.000 0.976 127 D CB 0.969 41.782 40.800 0.021 0.000 1.415 127 D HN 0.101 nan 8.370 nan 0.000 0.589 128 A N 2.552 125.438 122.820 0.110 0.000 2.024 128 A HA -0.143 4.177 4.320 0.000 0.000 0.220 128 A C 1.847 179.458 177.584 0.045 0.000 1.164 128 A CA 2.346 54.427 52.037 0.073 0.000 0.643 128 A CB -0.679 18.359 19.000 0.063 0.000 0.806 128 A HN 0.667 nan 8.150 nan 0.000 0.451 129 T N -3.206 111.375 114.554 0.046 0.000 3.088 129 T HA 0.253 4.603 4.350 0.000 0.000 0.259 129 T C 0.758 175.479 174.700 0.035 0.000 1.122 129 T CA 0.479 62.601 62.100 0.037 0.000 1.095 129 T CB -0.680 68.212 68.868 0.040 0.000 0.930 129 T HN 0.637 nan 8.240 nan 0.000 0.508 130 L N 1.496 122.738 121.223 0.032 0.000 3.742 130 L HA -0.250 4.090 4.340 0.000 0.000 0.431 130 L C 1.510 178.406 176.870 0.044 0.000 1.220 130 L CA 0.374 55.229 54.840 0.024 0.000 0.863 130 L CB -2.579 39.487 42.059 0.011 0.000 1.751 130 L HN 0.370 nan 8.230 nan 0.000 0.922 131 T N -0.644 113.945 114.554 0.058 0.000 2.674 131 T HA -0.217 4.133 4.350 0.000 0.000 0.265 131 T C 1.924 176.674 174.700 0.083 0.000 1.039 131 T CA 1.812 63.963 62.100 0.086 0.000 1.150 131 T CB -0.028 68.891 68.868 0.084 0.000 0.864 131 T HN 0.675 nan 8.240 nan 0.000 0.427 132 A N 1.059 123.917 122.820 0.063 0.000 1.933 132 A HA -0.004 4.316 4.320 0.000 0.000 0.218 132 A C 2.248 179.842 177.584 0.016 0.000 1.175 132 A CA 1.272 53.335 52.037 0.044 0.000 0.628 132 A CB -0.770 18.268 19.000 0.062 0.000 0.814 132 A HN 0.407 nan 8.150 nan 0.000 0.444 133 L N -0.103 121.130 121.223 0.016 0.000 2.017 133 L HA -0.131 4.209 4.340 0.000 0.000 0.208 133 L C 2.203 179.082 176.870 0.014 0.000 1.073 133 L CA 2.274 57.113 54.840 -0.001 0.000 0.745 133 L CB -0.509 41.544 42.059 -0.010 0.000 0.894 133 L HN 0.331 nan 8.230 nan 0.000 0.432 134 K N -0.504 119.928 120.400 0.053 0.000 2.097 134 K HA -0.124 4.196 4.320 0.000 0.000 0.206 134 K C 2.075 178.752 176.600 0.128 0.000 1.049 134 K CA 1.325 57.673 56.287 0.102 0.000 0.933 134 K CB -0.398 32.187 32.500 0.143 0.000 0.717 134 K HN 0.502 nan 8.250 nan 0.000 0.442 135 A N 1.115 123.958 122.820 0.038 0.000 1.873 135 A HA -0.177 4.143 4.320 0.000 0.000 0.215 135 A C 2.119 179.635 177.584 -0.113 0.000 1.186 135 A CA 1.436 53.336 52.037 -0.229 0.000 0.616 135 A CB -0.381 18.413 19.000 -0.343 0.000 0.823 135 A HN 0.183 nan 8.150 nan 0.000 0.442 136 M N -0.314 119.244 119.600 -0.069 0.000 2.213 136 M HA 0.014 4.494 4.480 0.000 0.000 0.263 136 M C 1.788 178.053 176.300 -0.059 0.000 1.062 136 M CA 1.237 56.492 55.300 -0.075 0.000 1.105 136 M CB -0.650 31.907 32.600 -0.072 0.000 1.385 136 M HN 0.381 nan 8.290 nan 0.000 0.417 137 L N -0.894 120.314 121.223 -0.026 0.000 2.141 137 L HA -0.207 4.133 4.340 0.000 0.000 0.209 137 L C 2.143 179.018 176.870 0.009 0.000 1.094 137 L CA 1.227 56.060 54.840 -0.013 0.000 0.763 137 L CB -0.592 41.468 42.059 0.002 0.000 0.908 137 L HN 0.356 nan 8.230 nan 0.000 0.437 138 E N -0.608 119.613 120.200 0.035 0.000 2.072 138 E HA -0.151 4.199 4.350 0.000 0.000 0.190 138 E C 2.297 178.935 176.600 0.064 0.000 0.982 138 E CA 0.995 57.438 56.400 0.072 0.000 0.803 138 E CB 0.006 29.781 29.700 0.125 0.000 0.755 138 E HN 0.233 nan 8.360 nan 0.000 0.453 139 V N 2.083 122.001 119.914 0.007 0.000 2.332 139 V HA -0.311 3.809 4.120 0.000 0.000 0.248 139 V C 2.427 178.452 176.094 -0.115 0.000 1.055 139 V CA 2.008 64.268 62.300 -0.068 0.000 1.038 139 V CB -0.490 31.208 31.823 -0.208 0.000 0.651 139 V HN 0.238 nan 8.190 nan 0.000 0.450 140 K N -0.210 120.135 120.400 -0.091 0.000 2.074 140 K HA -0.274 4.046 4.320 0.000 0.000 0.209 140 K C 2.221 178.804 176.600 -0.027 0.000 1.048 140 K CA 2.011 58.248 56.287 -0.082 0.000 0.926 140 K CB -0.164 32.297 32.500 -0.066 0.000 0.713 140 K HN 0.552 nan 8.250 nan 0.000 0.444 141 Q N 0.117 119.926 119.800 0.016 0.000 2.079 141 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 141 Q C 1.971 178.036 176.000 0.108 0.000 0.974 141 Q CA 1.648 57.480 55.803 0.047 0.000 0.840 141 Q CB 0.034 28.805 28.738 0.055 0.000 0.898 141 Q HN 0.470 nan 8.270 nan 0.000 0.430 142 E N 0.050 120.360 120.200 0.183 0.000 2.106 142 E HA -0.133 4.217 4.350 0.000 0.000 0.192 142 E C 1.817 178.740 176.600 0.538 0.000 0.984 142 E CA 0.997 57.626 56.400 0.381 0.000 0.806 142 E CB 0.070 30.111 29.700 0.569 0.000 0.750 142 E HN 0.068 nan 8.360 nan 0.000 0.458 143 V N 0.498 120.563 119.914 0.251 0.000 3.541 143 V HA 0.086 4.206 4.120 0.000 0.000 0.267 143 V C 1.866 178.092 176.094 0.219 0.000 1.213 143 V CA 0.875 63.311 62.300 0.226 0.000 1.149 143 V CB -0.110 31.466 31.823 -0.411 0.000 0.822 143 V HN 0.273 nan 8.190 nan 0.000 0.462 144 A N 1.241 124.105 122.820 0.074 0.000 1.997 144 A HA -0.155 4.165 4.320 0.000 0.000 0.221 144 A C 0.337 177.827 177.584 -0.157 0.000 1.172 144 A CA 2.285 54.301 52.037 -0.035 0.000 0.645 144 A CB -1.749 17.227 19.000 -0.040 0.000 0.813 144 A HN 0.604 nan 8.150 nan 0.000 0.454 145 P HA -0.099 nan 4.420 nan 0.000 0.223 145 P C 1.012 177.825 177.300 -0.813 0.000 1.151 145 P CA 0.906 63.533 63.100 -0.787 0.000 0.787 145 P CB 0.023 30.833 31.700 -1.484 0.000 0.788 146 W N -1.777 119.538 121.300 0.024 0.000 2.866 146 W HA 0.393 5.053 4.660 0.000 0.000 0.258 146 W C 0.614 177.102 176.519 -0.053 0.000 1.183 146 W CA 0.115 57.466 57.345 0.010 0.000 1.451 146 W CB 0.590 30.090 29.460 0.066 0.000 0.959 146 W HN -0.209 nan 8.180 nan 0.000 0.622 147 I N 1.410 122.049 120.570 0.115 0.000 2.619 147 I HA 0.108 4.278 4.170 0.000 0.000 0.292 147 I C -0.952 175.122 176.117 -0.072 0.000 1.100 147 I CA -0.595 60.692 61.300 -0.022 0.000 1.043 147 I CB 2.637 40.627 38.000 -0.017 0.000 1.239 147 I HN -0.403 nan 8.210 nan 0.000 0.420 148 D N 6.533 126.859 120.400 -0.123 0.000 2.380 148 D HA 0.273 4.913 4.640 0.000 0.000 0.230 148 D C -1.048 175.235 176.300 -0.028 0.000 1.154 148 D CA -0.247 53.723 54.000 -0.050 0.000 0.859 148 D CB 1.024 41.840 40.800 0.028 0.000 1.045 148 D HN 0.200 nan 8.370 nan 0.000 0.495 149 L N 3.819 125.010 121.223 -0.054 0.000 2.275 149 L HA 0.342 4.682 4.340 0.000 0.000 0.288 149 L C -0.364 176.459 176.870 -0.079 0.000 1.046 149 L CA -0.210 54.583 54.840 -0.077 0.000 0.805 149 L CB 1.259 43.247 42.059 -0.118 0.000 1.193 149 L HN 0.325 nan 8.230 nan 0.000 0.426 150 Q N 5.154 124.898 119.800 -0.093 0.000 2.245 150 Q HA 0.543 4.883 4.340 0.000 0.000 0.256 150 Q C -1.099 174.801 176.000 -0.167 0.000 0.942 150 Q CA -0.486 55.246 55.803 -0.118 0.000 0.896 150 Q CB 2.450 31.113 28.738 -0.126 0.000 1.272 150 Q HN 0.608 nan 8.270 nan 0.000 0.442 151 I N 2.257 122.730 120.570 -0.162 0.000 2.378 151 I HA 0.294 4.464 4.170 0.000 0.000 0.291 151 I C -0.664 175.325 176.117 -0.213 0.000 0.992 151 I CA -0.925 60.265 61.300 -0.183 0.000 1.154 151 I CB 1.758 39.680 38.000 -0.130 0.000 1.315 151 I HN 0.252 nan 8.210 nan 0.000 0.448 152 V N 5.715 125.451 119.914 -0.297 0.000 2.394 152 V HA 0.422 4.542 4.120 0.000 0.000 0.282 152 V C 0.599 176.619 176.094 -0.123 0.000 1.031 152 V CA -0.735 61.394 62.300 -0.286 0.000 0.881 152 V CB 1.451 32.919 31.823 -0.592 0.000 0.982 152 V HN 0.828 nan 8.190 nan 0.000 0.451 153 A N 5.684 128.461 122.820 -0.072 0.000 2.457 153 A HA 0.473 4.793 4.320 0.000 0.000 0.298 153 A C -0.570 177.058 177.584 0.073 0.000 1.288 153 A CA -0.044 51.977 52.037 -0.026 0.000 0.956 153 A CB -0.560 18.399 19.000 -0.068 0.000 1.135 153 A HN 0.700 nan 8.150 nan 0.000 0.535 154 F N 7.100 126.998 119.950 -0.085 0.000 2.334 154 F HA 0.483 5.010 4.527 0.000 0.000 0.367 154 F C -2.235 173.474 175.800 -0.152 0.000 1.115 154 F CA -3.314 54.638 58.000 -0.080 0.000 1.116 154 F CB 1.690 40.665 39.000 -0.041 0.000 1.230 154 F HN 0.358 nan 8.300 nan 0.000 0.484 155 P HA 0.023 nan 4.420 nan 0.000 0.238 155 P C 0.231 177.025 177.300 -0.843 0.000 1.794 155 P CA 0.076 62.884 63.100 -0.488 0.000 1.088 155 P CB 1.002 32.555 31.700 -0.246 0.000 1.923 156 Q N 2.586 121.604 119.800 -1.303 0.000 2.197 156 Q HA -0.206 4.134 4.340 0.000 0.000 0.207 156 Q C 1.234 176.749 176.000 -0.808 0.000 0.984 156 Q CA 1.934 56.885 55.803 -1.419 0.000 0.869 156 Q CB -0.281 27.767 28.738 -1.150 0.000 0.906 156 Q HN 0.294 nan 8.270 nan 0.000 0.426 157 E N -0.487 119.373 120.200 -0.566 0.000 2.463 157 E HA 0.285 4.635 4.350 0.000 0.000 0.193 157 E C 0.256 176.864 176.600 0.014 0.000 1.041 157 E CA 0.609 56.906 56.400 -0.171 0.000 0.879 157 E CB 0.257 29.759 29.700 -0.331 0.000 0.997 157 E HN 0.392 nan 8.360 nan 0.000 0.478 158 G N 0.766 109.492 108.800 -0.123 0.000 2.629 158 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 158 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 158 G C 0.400 175.231 174.900 -0.115 0.000 1.232 158 G CA -0.450 44.595 45.100 -0.090 0.000 0.803 158 G HN 0.109 nan 8.290 nan 0.000 0.638 159 I N 0.240 120.743 120.570 -0.112 0.000 2.429 159 I HA 0.121 4.291 4.170 0.000 0.000 0.247 159 I C 2.466 178.508 176.117 -0.124 0.000 1.099 159 I CA 0.749 61.993 61.300 -0.093 0.000 1.422 159 I CB -0.151 37.805 38.000 -0.074 0.000 1.112 159 I HN 0.407 nan 8.210 nan 0.000 0.430 160 L N -0.482 120.615 121.223 -0.210 0.000 2.477 160 L HA 0.094 4.434 4.340 0.000 0.000 0.220 160 L C 1.712 178.342 176.870 -0.401 0.000 1.106 160 L CA 0.402 55.022 54.840 -0.367 0.000 0.851 160 L CB -0.065 41.612 42.059 -0.638 0.000 0.994 160 L HN 0.068 nan 8.230 nan 0.000 0.462 161 S N -1.263 114.216 115.700 -0.369 0.000 2.577 161 S HA 0.114 4.584 4.470 0.000 0.000 0.219 161 S C -0.281 174.113 174.600 -0.343 0.000 0.962 161 S CA -0.149 57.654 58.200 -0.663 0.000 0.921 161 S CB -0.077 62.408 63.200 -1.192 0.000 0.789 161 S HN 0.274 nan 8.310 nan 0.000 0.497 162 Y N 1.804 121.952 120.300 -0.252 0.000 2.477 162 Y HA 0.446 4.996 4.550 0.000 0.000 0.347 162 Y C -3.069 172.778 175.900 -0.088 0.000 0.981 162 Y CA -2.557 55.468 58.100 -0.127 0.000 1.033 162 Y CB 1.249 39.644 38.460 -0.109 0.000 1.245 162 Y HN -0.080 nan 8.280 nan 0.000 0.455 163 P HA 0.105 nan 4.420 nan 0.000 0.260 163 P C -0.876 176.309 177.300 -0.192 0.000 1.185 163 P CA 1.004 63.891 63.100 -0.356 0.000 0.763 163 P CB 0.133 31.575 31.700 -0.429 0.000 0.776 164 N N 1.094 119.746 118.700 -0.079 0.000 2.708 164 N HA -0.216 4.524 4.740 0.000 0.000 0.251 164 N C 1.331 176.867 175.510 0.044 0.000 1.123 164 N CA 0.504 53.544 53.050 -0.017 0.000 0.739 164 N CB -1.395 37.085 38.487 -0.013 0.000 1.113 164 N HN 0.627 nan 8.380 nan 0.000 0.561 165 G N 0.680 109.526 108.800 0.076 0.000 2.476 165 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 165 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 165 G C 1.074 175.980 174.900 0.011 0.000 1.164 165 G CA 1.390 46.548 45.100 0.097 0.000 0.768 165 G HN 0.591 nan 8.290 nan 0.000 0.560 166 E N 0.309 120.502 120.200 -0.013 0.000 2.072 166 E HA 0.012 4.362 4.350 0.000 0.000 0.191 166 E C 2.817 179.413 176.600 -0.006 0.000 0.985 166 E CA 0.836 57.226 56.400 -0.016 0.000 0.801 166 E CB -0.211 29.477 29.700 -0.019 0.000 0.750 166 E HN 0.348 nan 8.360 nan 0.000 0.452 167 A N 0.943 123.763 122.820 -0.001 0.000 1.902 167 A HA -0.151 4.169 4.320 0.000 0.000 0.217 167 A C 2.161 179.742 177.584 -0.004 0.000 1.181 167 A CA 1.066 53.104 52.037 0.002 0.000 0.623 167 A CB -0.603 18.399 19.000 0.003 0.000 0.818 167 A HN 0.292 nan 8.150 nan 0.000 0.443 168 L N -1.140 120.085 121.223 0.002 0.000 2.093 168 L HA -0.135 4.205 4.340 0.000 0.000 0.208 168 L C 2.516 179.363 176.870 -0.039 0.000 1.085 168 L CA 0.906 55.742 54.840 -0.006 0.000 0.755 168 L CB -0.452 41.620 42.059 0.021 0.000 0.904 168 L HN 0.457 nan 8.230 nan 0.000 0.435 169 L N 0.227 121.423 121.223 -0.044 0.000 2.046 169 L HA -0.228 4.112 4.340 0.000 0.000 0.208 169 L C 2.433 179.248 176.870 -0.092 0.000 1.077 169 L CA 1.874 56.674 54.840 -0.066 0.000 0.747 169 L CB -0.494 41.533 42.059 -0.053 0.000 0.896 169 L HN 0.264 nan 8.230 nan 0.000 0.432 170 E N -0.772 119.384 120.200 -0.073 0.000 2.106 170 E HA -0.279 4.071 4.350 0.000 0.000 0.192 170 E C 2.123 178.626 176.600 -0.162 0.000 0.984 170 E CA 1.154 57.484 56.400 -0.117 0.000 0.806 170 E CB -0.142 29.552 29.700 -0.009 0.000 0.750 170 E HN 0.666 nan 8.360 nan 0.000 0.458 171 E N -0.089 120.058 120.200 -0.089 0.000 2.077 171 E HA -0.226 4.124 4.350 0.000 0.000 0.193 171 E C 1.902 178.438 176.600 -0.107 0.000 0.989 171 E CA 1.033 57.387 56.400 -0.077 0.000 0.800 171 E CB -0.147 29.531 29.700 -0.037 0.000 0.746 171 E HN 0.343 nan 8.360 nan 0.000 0.452 172 A N 0.969 123.724 122.820 -0.109 0.000 1.933 172 A HA -0.156 4.164 4.320 0.000 0.000 0.218 172 A C 2.178 179.665 177.584 -0.161 0.000 1.175 172 A CA 1.174 53.145 52.037 -0.109 0.000 0.628 172 A CB -0.582 18.361 19.000 -0.094 0.000 0.814 172 A HN 0.310 nan 8.150 nan 0.000 0.444 173 L N -1.318 119.752 121.223 -0.254 0.000 2.056 173 L HA -0.133 4.207 4.340 0.000 0.000 0.207 173 L C 2.760 179.399 176.870 -0.385 0.000 1.078 173 L CA 1.219 55.831 54.840 -0.379 0.000 0.749 173 L CB -0.498 41.172 42.059 -0.649 0.000 0.901 173 L HN 0.334 nan 8.230 nan 0.000 0.433 174 R N 0.097 120.382 120.500 -0.360 0.000 2.193 174 R HA -0.083 4.257 4.340 0.000 0.000 0.229 174 R C 2.035 178.283 176.300 -0.086 0.000 1.110 174 R CA 0.930 56.924 56.100 -0.178 0.000 0.988 174 R CB -0.198 30.051 30.300 -0.085 0.000 0.871 174 R HN 0.366 nan 8.270 nan 0.000 0.458 175 L N -0.975 120.192 121.223 -0.093 0.000 2.558 175 L HA 0.132 4.472 4.340 0.000 0.000 0.225 175 L C 1.149 177.989 176.870 -0.051 0.000 1.128 175 L CA 0.562 55.370 54.840 -0.053 0.000 0.868 175 L CB 0.417 42.450 42.059 -0.044 0.000 1.006 175 L HN 0.466 nan 8.230 nan 0.000 0.454 176 G N -0.709 108.046 108.800 -0.076 0.000 2.183 176 G HA2 -0.152 3.808 3.960 0.000 0.000 0.168 176 G HA3 -0.152 3.808 3.960 0.000 0.000 0.168 176 G C 0.347 175.202 174.900 -0.076 0.000 1.008 176 G CA -0.259 44.804 45.100 -0.061 0.000 0.677 176 G HN 0.361 nan 8.290 nan 0.000 0.498 177 A N 0.546 123.306 122.820 -0.100 0.000 2.540 177 A HA 0.482 4.802 4.320 0.000 0.000 0.239 177 A C 1.204 178.725 177.584 -0.105 0.000 1.061 177 A CA 0.983 52.957 52.037 -0.106 0.000 0.758 177 A CB 0.259 19.190 19.000 -0.116 0.000 0.991 177 A HN 0.251 nan 8.150 nan 0.000 0.502 178 D N 0.594 120.931 120.400 -0.105 0.000 2.289 178 D HA 0.065 4.705 4.640 0.000 0.000 0.207 178 D C 0.115 176.350 176.300 -0.108 0.000 0.966 178 D CA 1.202 55.144 54.000 -0.096 0.000 0.868 178 D CB 0.182 40.923 40.800 -0.097 0.000 0.943 178 D HN 0.275 nan 8.370 nan 0.000 0.514 179 V N 1.242 121.076 119.914 -0.134 0.000 2.789 179 V HA 0.254 4.374 4.120 0.000 0.000 0.311 179 V C -0.011 176.007 176.094 -0.126 0.000 1.073 179 V CA -1.006 61.208 62.300 -0.142 0.000 0.921 179 V CB 2.737 34.445 31.823 -0.192 0.000 1.009 179 V HN -0.264 nan 8.190 nan 0.000 0.426 180 V N 2.857 122.701 119.914 -0.116 0.000 2.432 180 V HA 0.732 4.852 4.120 0.000 0.000 0.275 180 V C 0.872 176.933 176.094 -0.054 0.000 1.043 180 V CA 0.107 62.354 62.300 -0.089 0.000 0.925 180 V CB 1.018 32.781 31.823 -0.101 0.000 0.985 180 V HN 1.030 nan 8.190 nan 0.000 0.466 181 G N 2.650 111.461 108.800 0.019 0.000 2.552 181 G HA2 0.895 4.855 3.960 0.000 0.000 0.324 181 G HA3 0.895 4.855 3.960 0.000 0.000 0.324 181 G C -0.662 174.315 174.900 0.128 0.000 1.217 181 G CA -0.134 45.047 45.100 0.134 0.000 0.989 181 G HN 1.251 nan 8.290 nan 0.000 0.490 182 A N -0.916 122.028 122.820 0.207 0.000 2.566 182 A HA 0.702 5.022 4.320 0.000 0.000 0.290 182 A C -1.366 176.340 177.584 0.204 0.000 1.071 182 A CA -0.434 51.682 52.037 0.133 0.000 0.658 182 A CB 1.036 20.085 19.000 0.081 0.000 1.285 182 A HN 1.413 nan 8.150 nan 0.000 0.427 183 I N 1.356 121.976 120.570 0.084 0.000 2.878 183 I HA 0.288 4.458 4.170 0.000 0.000 0.286 183 I C -2.013 174.046 176.117 -0.098 0.000 1.593 183 I CA -1.732 59.615 61.300 0.078 0.000 0.806 183 I CB 1.993 40.013 38.000 0.034 0.000 1.811 183 I HN 0.468 nan 8.210 nan 0.000 0.593 184 P HA -0.238 nan 4.420 nan 0.000 0.216 184 P C 1.332 178.240 177.300 -0.653 0.000 1.150 184 P CA 1.567 64.317 63.100 -0.583 0.000 0.843 184 P CB -0.313 30.791 31.700 -0.993 0.000 0.787 185 H N -2.134 116.819 119.070 -0.195 0.000 2.546 185 H HA 0.009 4.565 4.556 0.000 0.000 0.277 185 H C 1.401 176.858 175.328 0.215 0.000 1.004 185 H CA 0.311 56.472 56.048 0.188 0.000 1.231 185 H CB -0.876 29.102 29.762 0.359 0.000 1.382 185 H HN 0.091 nan 8.280 nan 0.000 0.580 186 F N 2.298 121.894 119.950 -0.591 0.000 2.754 186 F HA 0.172 4.699 4.527 -0.000 0.000 0.297 186 F C 0.748 176.469 175.800 -0.131 0.000 1.122 186 F CA -0.464 57.329 58.000 -0.345 0.000 1.400 186 F CB 0.198 38.949 39.000 -0.415 0.000 1.117 186 F HN -0.058 nan 8.300 nan 0.000 0.587 187 E N 0.335 120.466 120.200 -0.115 0.000 2.422 187 E HA -0.077 4.273 4.350 0.000 0.000 0.260 187 E C 1.125 177.738 176.600 0.022 0.000 1.108 187 E CA -0.045 56.296 56.400 -0.099 0.000 0.943 187 E CB 0.242 29.943 29.700 0.001 0.000 0.961 187 E HN 0.097 nan 8.360 nan 0.000 0.443 188 F N 0.291 120.245 119.950 0.008 0.000 2.161 188 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 188 F C 1.758 177.467 175.800 -0.152 0.000 1.089 188 F CA 1.139 59.079 58.000 -0.100 0.000 1.282 188 F CB -0.752 38.189 39.000 -0.097 0.000 1.010 188 F HN 0.324 nan 8.300 nan 0.000 0.485 189 T N -3.985 110.572 114.554 0.006 0.000 2.883 189 T HA 0.376 4.726 4.350 0.000 0.000 0.296 189 T C 0.873 175.647 174.700 0.122 0.000 1.117 189 T CA -0.904 61.176 62.100 -0.033 0.000 1.006 189 T CB 2.494 71.217 68.868 -0.240 0.000 1.191 189 T HN 0.017 nan 8.240 nan 0.000 0.508 190 R N 0.164 120.770 120.500 0.176 0.000 2.105 190 R HA -0.128 4.212 4.340 0.000 0.000 0.239 190 R C 1.631 178.126 176.300 0.325 0.000 1.135 190 R CA 1.938 58.242 56.100 0.340 0.000 0.967 190 R CB -0.286 30.122 30.300 0.180 0.000 0.861 190 R HN 0.760 nan 8.270 nan 0.000 0.442 191 E N -0.510 119.803 120.200 0.188 0.000 2.077 191 E HA -0.179 4.171 4.350 0.000 0.000 0.193 191 E C 1.711 178.499 176.600 0.313 0.000 0.989 191 E CA 1.229 57.753 56.400 0.207 0.000 0.800 191 E CB -0.321 29.459 29.700 0.134 0.000 0.746 191 E HN 0.364 nan 8.360 nan 0.000 0.452 192 Y N 0.426 120.788 120.300 0.103 0.000 2.224 192 Y HA -0.039 4.511 4.550 0.000 0.000 0.289 192 Y C 2.413 178.323 175.900 0.017 0.000 1.146 192 Y CA 1.101 59.230 58.100 0.049 0.000 1.182 192 Y CB -1.157 37.310 38.460 0.012 0.000 0.983 192 Y HN 0.124 nan 8.280 nan 0.000 0.524 193 G N -0.509 108.396 108.800 0.175 0.000 2.459 193 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 193 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 193 G C 1.934 176.854 174.900 0.033 0.000 1.183 193 G CA 1.475 46.483 45.100 -0.153 0.000 0.776 193 G HN 0.283 nan 8.290 nan 0.000 0.552 194 V N 0.666 120.777 119.914 0.328 0.000 2.295 194 V HA -0.164 3.956 4.120 0.000 0.000 0.246 194 V C 2.587 178.868 176.094 0.310 0.000 1.049 194 V CA 2.248 64.756 62.300 0.347 0.000 1.024 194 V CB -0.413 31.617 31.823 0.345 0.000 0.648 194 V HN 0.562 nan 8.190 nan 0.000 0.447 195 E N 0.655 121.015 120.200 0.267 0.000 2.110 195 E HA -0.239 4.111 4.350 0.000 0.000 0.193 195 E C 2.354 179.062 176.600 0.180 0.000 0.988 195 E CA 1.600 58.137 56.400 0.229 0.000 0.804 195 E CB -0.133 29.651 29.700 0.139 0.000 0.745 195 E HN 0.740 nan 8.360 nan 0.000 0.458 196 S N 0.351 116.115 115.700 0.107 0.000 2.399 196 S HA -0.152 4.318 4.470 0.000 0.000 0.231 196 S C 2.043 176.706 174.600 0.105 0.000 1.022 196 S CA 0.923 59.157 58.200 0.056 0.000 0.983 196 S CB -0.484 62.709 63.200 -0.012 0.000 0.803 196 S HN 0.307 nan 8.310 nan 0.000 0.480 197 L N 0.502 121.806 121.223 0.134 0.000 2.109 197 L HA -0.039 4.301 4.340 0.000 0.000 0.207 197 L C 3.020 180.017 176.870 0.211 0.000 1.086 197 L CA 1.359 56.309 54.840 0.182 0.000 0.760 197 L CB -0.780 41.368 42.059 0.149 0.000 0.910 197 L HN 0.409 nan 8.230 nan 0.000 0.437 198 H N 0.694 119.863 119.070 0.165 0.000 2.353 198 H HA -0.139 4.417 4.556 0.000 0.000 0.300 198 H C 2.196 177.623 175.328 0.166 0.000 1.090 198 H CA 1.413 57.546 56.048 0.141 0.000 1.327 198 H CB 0.112 29.918 29.762 0.074 0.000 1.383 198 H HN 0.325 nan 8.280 nan 0.000 0.508 199 K N -0.118 120.423 120.400 0.235 0.000 2.097 199 K HA -0.082 4.238 4.320 0.000 0.000 0.206 199 K C 2.245 178.928 176.600 0.137 0.000 1.049 199 K CA 1.482 57.860 56.287 0.152 0.000 0.933 199 K CB -0.014 32.540 32.500 0.089 0.000 0.717 199 K HN 0.147 nan 8.250 nan 0.000 0.442 200 T N 0.893 115.530 114.554 0.138 0.000 2.708 200 T HA -0.109 4.241 4.350 0.000 0.000 0.266 200 T C 1.576 176.292 174.700 0.027 0.000 1.037 200 T CA 1.299 63.436 62.100 0.062 0.000 1.146 200 T CB -0.302 68.589 68.868 0.039 0.000 0.865 200 T HN 0.100 nan 8.240 nan 0.000 0.435 201 F N 1.444 121.417 119.950 0.038 0.000 2.186 201 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 201 F C 2.624 178.460 175.800 0.060 0.000 1.090 201 F CA 0.827 58.851 58.000 0.040 0.000 1.307 201 F CB -0.512 38.503 39.000 0.025 0.000 1.019 201 F HN 0.118 nan 8.300 nan 0.000 0.489 202 A N 0.081 123.045 122.820 0.240 0.000 1.902 202 A HA -0.152 4.168 4.320 0.000 0.000 0.217 202 A C 2.202 179.861 177.584 0.125 0.000 1.181 202 A CA 1.436 53.572 52.037 0.165 0.000 0.623 202 A CB -1.032 18.056 19.000 0.146 0.000 0.818 202 A HN 0.394 nan 8.150 nan 0.000 0.443 203 L N -0.936 120.363 121.223 0.127 0.000 2.056 203 L HA -0.165 4.175 4.340 0.000 0.000 0.207 203 L C 3.092 180.067 176.870 0.175 0.000 1.078 203 L CA 0.973 55.918 54.840 0.176 0.000 0.749 203 L CB -0.487 41.649 42.059 0.128 0.000 0.901 203 L HN 0.440 nan 8.230 nan 0.000 0.433 204 A N -0.833 122.021 122.820 0.057 0.000 1.933 204 A HA -0.205 4.115 4.320 0.000 0.000 0.218 204 A C 2.239 179.848 177.584 0.042 0.000 1.175 204 A CA 1.277 53.319 52.037 0.009 0.000 0.628 204 A CB -0.286 18.634 19.000 -0.134 0.000 0.814 204 A HN 0.388 nan 8.150 nan 0.000 0.444 205 Q N -0.470 119.363 119.800 0.056 0.000 2.137 205 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 205 Q C 2.028 178.029 176.000 0.001 0.000 0.960 205 Q CA 1.545 57.373 55.803 0.042 0.000 0.847 205 Q CB -0.304 28.476 28.738 0.070 0.000 0.915 205 Q HN 0.815 nan 8.270 nan 0.000 0.448 206 K N -0.132 120.259 120.400 -0.015 0.000 2.097 206 K HA -0.141 4.179 4.320 0.000 0.000 0.206 206 K C 0.979 177.375 176.600 -0.339 0.000 1.049 206 K CA 1.173 57.353 56.287 -0.178 0.000 0.933 206 K CB 0.068 32.438 32.500 -0.217 0.000 0.717 206 K HN 0.142 nan 8.250 nan 0.000 0.442 207 Y N 0.242 120.535 120.300 -0.011 0.000 2.458 207 Y HA 0.110 4.660 4.550 0.000 0.000 0.256 207 Y C -0.272 175.613 175.900 -0.025 0.000 1.159 207 Y CA -0.091 57.998 58.100 -0.018 0.000 1.261 207 Y CB 0.617 39.063 38.460 -0.024 0.000 1.119 207 Y HN 0.157 nan 8.280 nan 0.000 0.524 208 D N 1.407 121.849 120.400 0.070 0.000 2.828 208 D HA -0.187 4.453 4.640 0.000 0.000 0.241 208 D C -0.678 175.640 176.300 0.030 0.000 1.142 208 D CA 0.406 54.425 54.000 0.032 0.000 0.755 208 D CB -0.355 40.454 40.800 0.015 0.000 1.014 208 D HN 0.130 nan 8.370 nan 0.000 0.420 209 R N 0.190 120.703 120.500 0.022 0.000 2.919 209 R HA 0.652 4.992 4.340 0.000 0.000 0.260 209 R C 0.556 176.819 176.300 -0.062 0.000 1.067 209 R CA -0.930 55.160 56.100 -0.018 0.000 1.003 209 R CB 0.620 30.909 30.300 -0.018 0.000 1.192 209 R HN 0.135 nan 8.270 nan 0.000 0.488 210 L N 0.913 122.084 121.223 -0.087 0.000 2.479 210 L HA 0.519 4.859 4.340 0.000 0.000 0.249 210 L C 0.370 177.145 176.870 -0.157 0.000 1.178 210 L CA -0.510 54.260 54.840 -0.117 0.000 0.811 210 L CB 0.319 42.309 42.059 -0.115 0.000 1.187 210 L HN 0.321 nan 8.230 nan 0.000 0.480 211 I N 0.225 120.681 120.570 -0.191 0.000 2.582 211 I HA 0.314 4.484 4.170 0.000 0.000 0.292 211 I C -1.168 174.850 176.117 -0.164 0.000 1.066 211 I CA -0.326 60.837 61.300 -0.229 0.000 1.053 211 I CB 2.262 40.008 38.000 -0.424 0.000 1.241 211 I HN 0.492 nan 8.210 nan 0.000 0.421 212 D N 5.722 126.058 120.400 -0.106 0.000 2.375 212 D HA 0.279 4.919 4.640 0.000 0.000 0.241 212 D C -1.375 174.962 176.300 0.063 0.000 1.361 212 D CA -0.152 53.823 54.000 -0.042 0.000 0.995 212 D CB 2.078 42.841 40.800 -0.061 0.000 1.312 212 D HN 0.073 nan 8.370 nan 0.000 0.576 213 V N 3.835 123.784 119.914 0.058 0.000 2.439 213 V HA 0.214 4.334 4.120 0.000 0.000 0.282 213 V C 0.154 176.353 176.094 0.176 0.000 1.039 213 V CA -0.558 61.829 62.300 0.146 0.000 0.913 213 V CB 1.184 33.092 31.823 0.141 0.000 0.983 213 V HN 0.475 nan 8.190 nan 0.000 0.460 214 H N 2.594 121.752 119.070 0.146 0.000 3.089 214 H HA 0.252 4.808 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 0.139 56.316 56.048 0.215 0.000 1.482 214 H CB 0.357 30.248 29.762 0.216 0.000 1.511 214 H HN 0.683 nan 8.280 nan 0.000 0.483 215 C N 4.698 124.198 119.300 0.332 0.000 2.281 215 C HA 0.150 4.611 4.460 0.000 0.000 0.323 215 C C -0.314 174.883 174.990 0.345 0.000 1.270 215 C CA -0.727 58.502 59.018 0.352 0.000 1.559 215 C CB -0.921 26.990 27.740 0.284 0.000 2.239 215 C HN 0.956 nan 8.230 nan 0.000 0.488 216 D N 3.271 123.918 120.400 0.412 0.000 2.689 216 D HA -0.195 4.445 4.640 0.000 0.000 0.237 216 D C 0.211 176.490 176.300 -0.036 0.000 1.148 216 D CA 1.020 55.166 54.000 0.243 0.000 0.656 216 D CB -0.678 40.302 40.800 0.301 0.000 1.050 216 D HN 0.871 nan 8.370 nan 0.000 0.426 217 E N 0.655 120.689 120.200 -0.275 0.000 1.892 217 E HA 0.393 4.743 4.350 0.000 0.000 0.271 217 E C -0.022 176.298 176.600 -0.467 0.000 1.146 217 E CA -0.089 56.119 56.400 -0.320 0.000 1.096 217 E CB 0.092 29.601 29.700 -0.319 0.000 1.155 217 E HN 0.467 nan 8.360 nan 0.000 0.458 218 I N 1.558 121.971 120.570 -0.261 0.000 2.746 218 I HA 0.066 4.236 4.170 0.000 0.000 0.290 218 I C -1.411 174.687 176.117 -0.031 0.000 1.600 218 I CA -0.730 60.487 61.300 -0.138 0.000 1.019 218 I CB 1.945 39.843 38.000 -0.169 0.000 1.426 218 I HN 0.051 nan 8.210 nan 0.000 0.460 219 D N 5.217 125.630 120.400 0.022 0.000 2.934 219 D HA 0.151 4.791 4.640 0.000 0.000 0.237 219 D C -0.865 175.459 176.300 0.041 0.000 1.158 219 D CA 0.507 54.536 54.000 0.047 0.000 0.971 219 D CB -0.058 40.798 40.800 0.093 0.000 1.123 219 D HN 0.318 nan 8.370 nan 0.000 0.467 220 D N 1.227 121.656 120.400 0.048 0.000 2.471 220 D HA -0.017 4.623 4.640 0.000 0.000 0.245 220 D C 1.329 177.696 176.300 0.112 0.000 1.116 220 D CA -0.514 53.519 54.000 0.056 0.000 0.853 220 D CB 1.178 42.010 40.800 0.054 0.000 1.123 220 D HN -0.024 nan 8.370 nan 0.000 0.540 221 E N 3.040 123.306 120.200 0.110 0.000 2.401 221 E HA -0.214 4.136 4.350 0.000 0.000 0.199 221 E C 0.360 177.006 176.600 0.076 0.000 1.023 221 E CA 1.053 57.561 56.400 0.180 0.000 0.859 221 E CB 0.010 29.779 29.700 0.116 0.000 0.780 221 E HN 0.650 nan 8.360 nan 0.000 0.523 222 Q N 0.359 120.163 119.800 0.006 0.000 2.319 222 Q HA 0.142 4.482 4.340 0.000 0.000 0.202 222 Q C 0.246 176.175 176.000 -0.117 0.000 0.896 222 Q CA -0.043 55.698 55.803 -0.104 0.000 0.942 222 Q CB 0.610 29.296 28.738 -0.086 0.000 1.083 222 Q HN -0.001 nan 8.270 nan 0.000 0.510 223 S N 1.005 116.716 115.700 0.020 0.000 2.416 223 S HA 0.230 4.700 4.470 0.000 0.000 0.302 223 S C 0.134 174.765 174.600 0.052 0.000 1.120 223 S CA -0.312 57.897 58.200 0.015 0.000 1.067 223 S CB 0.036 63.354 63.200 0.198 0.000 1.057 223 S HN 0.230 nan 8.310 nan 0.000 0.518 224 R N 3.643 123.989 120.500 -0.258 0.000 2.748 224 R HA 0.214 4.554 4.340 0.000 0.000 0.395 224 R C 0.060 176.310 176.300 -0.083 0.000 1.128 224 R CA -0.082 55.959 56.100 -0.098 0.000 1.042 224 R CB 0.067 30.197 30.300 -0.284 0.000 1.392 224 R HN 0.587 nan 8.270 nan 0.000 0.582 225 F N -0.550 119.531 119.950 0.218 0.000 2.365 225 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 225 F C 2.326 178.250 175.800 0.208 0.000 1.090 225 F CA 0.745 58.864 58.000 0.197 0.000 1.408 225 F CB 0.014 39.142 39.000 0.213 0.000 1.060 225 F HN 0.021 nan 8.300 nan 0.000 0.534 226 V N 1.438 121.586 119.914 0.390 0.000 2.469 226 V HA -0.293 3.827 4.120 0.000 0.000 0.251 226 V C 2.247 178.503 176.094 0.270 0.000 1.064 226 V CA 2.547 65.056 62.300 0.349 0.000 1.066 226 V CB -0.484 31.592 31.823 0.422 0.000 0.667 226 V HN 0.577 nan 8.190 nan 0.000 0.461 227 E N -1.226 119.118 120.200 0.240 0.000 2.150 227 E HA -0.187 4.163 4.350 0.000 0.000 0.193 227 E C 1.987 178.652 176.600 0.109 0.000 0.985 227 E CA 1.701 58.201 56.400 0.166 0.000 0.814 227 E CB -0.635 29.166 29.700 0.168 0.000 0.752 227 E HN 0.556 nan 8.360 nan 0.000 0.466 228 T N 0.856 115.485 114.554 0.125 0.000 2.857 228 T HA -0.047 4.303 4.350 0.000 0.000 0.266 228 T C 2.011 176.705 174.700 -0.011 0.000 1.048 228 T CA 1.075 63.203 62.100 0.047 0.000 1.139 228 T CB -0.069 68.861 68.868 0.103 0.000 0.874 228 T HN 0.036 nan 8.240 nan 0.000 0.455 229 V N 1.865 121.852 119.914 0.122 0.000 2.287 229 V HA -0.186 3.934 4.120 0.000 0.000 0.248 229 V C 2.884 179.043 176.094 0.108 0.000 1.053 229 V CA 1.852 64.263 62.300 0.186 0.000 1.027 229 V CB -1.163 30.806 31.823 0.243 0.000 0.646 229 V HN 0.519 nan 8.190 nan 0.000 0.447 230 A N -0.186 122.691 122.820 0.095 0.000 1.898 230 A HA -0.042 4.278 4.320 0.000 0.000 0.216 230 A C 2.411 180.021 177.584 0.044 0.000 1.181 230 A CA 1.934 54.020 52.037 0.082 0.000 0.620 230 A CB -0.747 18.315 19.000 0.104 0.000 0.819 230 A HN 0.560 nan 8.150 nan 0.000 0.442 231 A N -0.254 122.563 122.820 -0.006 0.000 1.902 231 A HA -0.014 4.306 4.320 0.000 0.000 0.217 231 A C 2.159 179.704 177.584 -0.064 0.000 1.181 231 A CA 1.445 53.469 52.037 -0.020 0.000 0.623 231 A CB -0.572 18.404 19.000 -0.040 0.000 0.818 231 A HN 0.461 nan 8.150 nan 0.000 0.443 232 L N -0.902 120.141 121.223 -0.300 0.000 2.093 232 L HA -0.161 4.179 4.340 0.000 0.000 0.208 232 L C 3.085 179.736 176.870 -0.364 0.000 1.085 232 L CA 0.921 55.418 54.840 -0.570 0.000 0.755 232 L CB -0.522 40.672 42.059 -1.442 0.000 0.904 232 L HN 0.449 nan 8.230 nan 0.000 0.435 233 A N -0.922 121.803 122.820 -0.159 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 1.593 53.743 52.037 0.188 0.000 0.623 233 A CB -0.882 18.265 19.000 0.245 0.000 0.818 233 A HN 0.475 nan 8.150 nan 0.000 0.443 234 H N -1.330 117.757 119.070 0.028 0.000 2.353 234 H HA -0.205 4.351 4.556 0.000 0.000 0.300 234 H C 2.072 177.425 175.328 0.042 0.000 1.090 234 H CA 2.207 58.274 56.048 0.032 0.000 1.327 234 H CB -0.280 29.499 29.762 0.028 0.000 1.383 234 H HN 0.725 nan 8.280 nan 0.000 0.508 235 H N 0.689 119.794 119.070 0.058 0.000 2.353 235 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 235 H C 1.797 177.108 175.328 -0.029 0.000 1.090 235 H CA 1.897 57.953 56.048 0.014 0.000 1.327 235 H CB 0.224 29.987 29.762 0.002 0.000 1.383 235 H HN 0.317 nan 8.280 nan 0.000 0.508 236 E N -0.176 120.002 120.200 -0.037 0.000 2.489 236 E HA 0.084 4.434 4.350 0.000 0.000 0.193 236 E C 0.943 177.504 176.600 -0.065 0.000 1.057 236 E CA 0.622 56.992 56.400 -0.050 0.000 0.866 236 E CB 0.037 29.806 29.700 0.116 0.000 0.916 236 E HN 0.667 nan 8.360 nan 0.000 0.500 237 G N 2.970 111.710 108.800 -0.101 0.000 2.338 237 G HA2 -0.286 3.674 3.960 0.000 0.000 0.296 237 G HA3 -0.286 3.674 3.960 0.000 0.000 0.296 237 G C 0.560 175.436 174.900 -0.040 0.000 1.040 237 G CA 0.951 45.984 45.100 -0.111 0.000 1.004 237 G HN 0.396 nan 8.290 nan 0.000 0.509 238 M N -1.768 117.840 119.600 0.014 0.000 2.747 238 M HA 0.481 4.961 4.480 0.000 0.000 0.402 238 M C 1.520 177.845 176.300 0.042 0.000 1.238 238 M CA 0.307 55.627 55.300 0.033 0.000 0.877 238 M CB 0.403 33.045 32.600 0.070 0.000 1.424 238 M HN 0.233 nan 8.290 nan 0.000 0.511 239 G N 1.580 110.400 108.800 0.034 0.000 2.505 239 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 239 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 239 G C 1.437 176.330 174.900 -0.011 0.000 1.145 239 G CA 1.464 46.582 45.100 0.029 0.000 0.761 239 G HN 0.687 nan 8.290 nan 0.000 0.571 240 A N 0.445 123.252 122.820 -0.022 0.000 2.024 240 A HA -0.040 4.280 4.320 0.000 0.000 0.220 240 A C 2.371 179.922 177.584 -0.056 0.000 1.164 240 A CA 1.612 53.624 52.037 -0.041 0.000 0.643 240 A CB -0.271 18.706 19.000 -0.037 0.000 0.806 240 A HN 0.412 nan 8.150 nan 0.000 0.451 241 R N -1.226 119.245 120.500 -0.049 0.000 2.317 241 R HA 0.250 4.590 4.340 0.000 0.000 0.208 241 R C -0.703 175.539 176.300 -0.096 0.000 0.914 241 R CA -0.053 56.005 56.100 -0.069 0.000 1.060 241 R CB 0.425 30.689 30.300 -0.058 0.000 1.015 241 R HN 0.300 nan 8.270 nan 0.000 0.498 242 V N 0.386 120.250 119.914 -0.084 0.000 2.555 242 V HA 0.387 4.507 4.120 0.000 0.000 0.302 242 V C -0.061 175.948 176.094 -0.142 0.000 1.038 242 V CA -0.599 61.637 62.300 -0.106 0.000 0.887 242 V CB 2.116 33.930 31.823 -0.016 0.000 0.991 242 V HN -0.003 nan 8.190 nan 0.000 0.434 243 T N 3.102 117.561 114.554 -0.159 0.000 2.886 243 T HA 0.700 5.050 4.350 0.000 0.000 0.292 243 T C -0.455 174.130 174.700 -0.192 0.000 1.012 243 T CA -0.377 61.601 62.100 -0.203 0.000 0.982 243 T CB 1.774 70.556 68.868 -0.142 0.000 1.018 243 T HN 0.920 nan 8.240 nan 0.000 0.451 244 A N 2.395 125.025 122.820 -0.317 0.000 2.277 244 A HA 0.705 5.025 4.320 0.000 0.000 0.318 244 A C 0.223 177.766 177.584 -0.069 0.000 1.339 244 A CA -0.562 51.372 52.037 -0.171 0.000 0.875 244 A CB 0.471 19.327 19.000 -0.240 0.000 1.158 244 A HN 0.665 nan 8.150 nan 0.000 0.514 245 S N 1.959 117.636 115.700 -0.038 0.000 2.562 245 S HA 0.535 5.005 4.470 0.000 0.000 0.275 245 S C 0.796 175.364 174.600 -0.053 0.000 1.281 245 S CA -0.239 57.882 58.200 -0.132 0.000 1.045 245 S CB 0.253 63.298 63.200 -0.259 0.000 0.962 245 S HN 0.857 nan 8.310 nan 0.000 0.503 246 H N 0.682 119.713 119.070 -0.065 0.000 4.741 246 H HA -0.270 4.286 4.556 -0.000 0.000 0.062 246 H C 1.168 176.522 175.328 0.043 0.000 0.612 246 H CA 2.268 58.286 56.048 -0.051 0.000 0.934 246 H CB -2.165 27.549 29.762 -0.081 0.000 0.498 246 H HN 1.061 nan 8.280 nan 0.000 0.813 247 T N -0.686 114.011 114.554 0.239 0.000 3.760 247 T HA -0.243 4.107 4.350 0.000 0.000 0.366 247 T C 1.110 175.858 174.700 0.079 0.000 0.761 247 T CA 2.669 64.883 62.100 0.190 0.000 1.887 247 T CB -2.562 66.469 68.868 0.272 0.000 1.811 247 T HN 0.990 nan 8.240 nan 0.000 0.749 248 T N -2.389 112.199 114.554 0.056 0.000 2.962 248 T HA 0.209 4.559 4.350 0.000 0.000 0.270 248 T C 2.264 176.942 174.700 -0.037 0.000 1.088 248 T CA 1.055 63.156 62.100 0.002 0.000 1.127 248 T CB -0.483 68.365 68.868 -0.034 0.000 0.883 248 T HN 1.077 nan 8.240 nan 0.000 0.493 249 A N 1.421 124.204 122.820 -0.062 0.000 2.019 249 A HA 0.124 4.444 4.320 0.000 0.000 0.219 249 A C 2.358 179.650 177.584 -0.487 0.000 1.164 249 A CA 1.436 53.408 52.037 -0.109 0.000 0.644 249 A CB -0.839 18.189 19.000 0.047 0.000 0.805 249 A HN 0.568 nan 8.150 nan 0.000 0.449 250 M N -1.441 117.776 119.600 -0.637 0.000 2.358 250 M HA -0.194 4.286 4.480 0.000 0.000 0.264 250 M C 1.888 177.927 176.300 -0.436 0.000 1.064 250 M CA 1.943 56.636 55.300 -1.011 0.000 1.093 250 M CB -0.264 32.102 32.600 -0.389 0.000 1.401 250 M HN 0.710 nan 8.290 nan 0.000 0.440 251 H N -0.761 118.154 119.070 -0.258 0.000 2.489 251 H HA -0.005 4.551 4.556 -0.000 0.000 0.293 251 H C 1.259 176.542 175.328 -0.075 0.000 1.066 251 H CA 1.868 57.848 56.048 -0.114 0.000 1.305 251 H CB 0.277 30.000 29.762 -0.065 0.000 1.386 251 H HN 0.295 nan 8.280 nan 0.000 0.551 252 S N -0.123 115.560 115.700 -0.029 0.000 2.539 252 S HA 0.108 4.578 4.470 0.000 0.000 0.221 252 S C -0.658 174.032 174.600 0.150 0.000 0.987 252 S CA -0.493 57.736 58.200 0.048 0.000 0.929 252 S CB 0.074 63.333 63.200 0.098 0.000 0.832 252 S HN 0.225 nan 8.310 nan 0.000 0.492 253 Y N 3.927 124.255 120.300 0.048 0.000 2.357 253 Y HA 0.253 4.803 4.550 0.000 0.000 0.340 253 Y C 0.932 176.857 175.900 0.041 0.000 1.260 253 Y CA -2.112 56.031 58.100 0.072 0.000 1.425 253 Y CB -0.072 38.498 38.460 0.184 0.000 1.326 253 Y HN 0.279 nan 8.280 nan 0.000 0.580 254 N N -0.834 117.993 118.700 0.212 0.000 2.444 254 N HA 0.235 4.975 4.740 0.000 0.000 0.255 254 N C 1.098 176.677 175.510 0.116 0.000 1.255 254 N CA 0.126 53.242 53.050 0.111 0.000 0.933 254 N CB 0.528 39.054 38.487 0.064 0.000 1.143 254 N HN 0.688 nan 8.380 nan 0.000 0.453 255 G N -0.535 108.290 108.800 0.041 0.000 2.422 255 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 255 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 255 G C 1.335 176.228 174.900 -0.013 0.000 1.140 255 G CA 0.687 45.783 45.100 -0.006 0.000 0.775 255 G HN 0.770 nan 8.290 nan 0.000 0.545 256 A N 0.163 122.993 122.820 0.016 0.000 1.873 256 A HA -0.023 4.297 4.320 0.000 0.000 0.215 256 A C 2.200 179.798 177.584 0.024 0.000 1.186 256 A CA 1.670 53.713 52.037 0.010 0.000 0.616 256 A CB -0.681 18.332 19.000 0.022 0.000 0.823 256 A HN 0.466 nan 8.150 nan 0.000 0.442 257 Y N 1.377 121.652 120.300 -0.042 0.000 2.200 257 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 257 Y C 2.556 178.449 175.900 -0.011 0.000 1.137 257 Y CA 2.220 60.285 58.100 -0.059 0.000 1.163 257 Y CB -0.816 37.561 38.460 -0.138 0.000 0.988 257 Y HN 0.298 nan 8.280 nan 0.000 0.518 258 T N -0.832 113.679 114.554 -0.072 0.000 2.720 258 T HA -0.247 4.103 4.350 0.000 0.000 0.268 258 T C 2.159 176.757 174.700 -0.171 0.000 1.037 258 T CA 1.687 63.740 62.100 -0.078 0.000 1.144 258 T CB -0.672 68.205 68.868 0.014 0.000 0.864 258 T HN 0.418 nan 8.240 nan 0.000 0.444 259 S N 0.716 116.308 115.700 -0.180 0.000 2.368 259 S HA -0.130 4.340 4.470 0.000 0.000 0.225 259 S C 2.271 176.821 174.600 -0.082 0.000 1.030 259 S CA 0.890 58.998 58.200 -0.154 0.000 0.999 259 S CB -0.258 62.871 63.200 -0.119 0.000 0.844 259 S HN 0.240 nan 8.310 nan 0.000 0.459 260 R N 0.738 121.161 120.500 -0.129 0.000 2.073 260 R HA -0.047 4.293 4.340 0.000 0.000 0.234 260 R C 2.363 178.580 176.300 -0.138 0.000 1.134 260 R CA 1.617 57.645 56.100 -0.120 0.000 0.952 260 R CB -1.312 28.912 30.300 -0.127 0.000 0.850 260 R HN 0.513 nan 8.270 nan 0.000 0.433 261 L N 0.494 121.546 121.223 -0.285 0.000 2.042 261 L HA -0.121 4.219 4.340 0.000 0.000 0.210 261 L C 2.201 179.089 176.870 0.031 0.000 1.076 261 L CA 1.731 56.446 54.840 -0.208 0.000 0.749 261 L CB -0.781 41.057 42.059 -0.369 0.000 0.893 261 L HN 0.139 nan 8.230 nan 0.000 0.432 262 F N -0.204 119.661 119.950 -0.141 0.000 2.192 262 F HA -0.281 4.246 4.527 0.000 0.000 0.301 262 F C 2.750 178.516 175.800 -0.057 0.000 1.079 262 F CA 1.453 59.401 58.000 -0.086 0.000 1.303 262 F CB -0.191 38.758 39.000 -0.085 0.000 1.024 262 F HN 0.145 nan 8.300 nan 0.000 0.494 263 R N 0.551 121.105 120.500 0.090 0.000 2.073 263 R HA -0.215 4.125 4.340 0.000 0.000 0.234 263 R C 2.231 178.522 176.300 -0.015 0.000 1.134 263 R CA 1.727 57.843 56.100 0.027 0.000 0.952 263 R CB -0.570 29.731 30.300 0.003 0.000 0.850 263 R HN 0.344 nan 8.270 nan 0.000 0.433 264 L N 1.164 122.367 121.223 -0.033 0.000 2.046 264 L HA -0.102 4.238 4.340 0.000 0.000 0.208 264 L C 2.011 178.870 176.870 -0.020 0.000 1.077 264 L CA 1.604 56.410 54.840 -0.055 0.000 0.747 264 L CB -0.424 41.605 42.059 -0.051 0.000 0.896 264 L HN 0.248 nan 8.230 nan 0.000 0.432 265 L N -0.452 120.757 121.223 -0.023 0.000 2.042 265 L HA -0.230 4.110 4.340 0.000 0.000 0.210 265 L C 2.646 179.517 176.870 0.000 0.000 1.076 265 L CA 1.669 56.511 54.840 0.003 0.000 0.749 265 L CB -0.779 41.180 42.059 -0.166 0.000 0.893 265 L HN 0.294 nan 8.230 nan 0.000 0.432 266 K N 0.686 121.057 120.400 -0.047 0.000 2.025 266 K HA -0.122 4.198 4.320 0.000 0.000 0.207 266 K C 2.075 178.689 176.600 0.023 0.000 1.049 266 K CA 1.642 57.919 56.287 -0.018 0.000 0.933 266 K CB -0.249 32.243 32.500 -0.013 0.000 0.714 266 K HN 0.105 nan 8.250 nan 0.000 0.438 267 M N 0.493 120.110 119.600 0.028 0.000 2.149 267 M HA -0.163 4.317 4.480 0.000 0.000 0.261 267 M C 2.132 178.543 176.300 0.186 0.000 1.064 267 M CA 2.004 57.351 55.300 0.080 0.000 1.102 267 M CB -0.431 32.173 32.600 0.005 0.000 1.369 267 M HN 0.309 nan 8.290 nan 0.000 0.408 268 S N -0.394 115.393 115.700 0.146 0.000 2.428 268 S HA 0.032 4.502 4.470 0.000 0.000 0.230 268 S C 1.753 176.416 174.600 0.105 0.000 1.014 268 S CA 0.890 59.201 58.200 0.184 0.000 0.957 268 S CB -0.678 62.599 63.200 0.128 0.000 0.784 268 S HN 0.679 nan 8.310 nan 0.000 0.499 269 G N 1.716 110.556 108.800 0.067 0.000 2.155 269 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 269 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 269 G C 0.159 175.058 174.900 -0.001 0.000 0.983 269 G CA 0.380 45.496 45.100 0.027 0.000 0.676 269 G HN 1.133 nan 8.290 nan 0.000 0.528 270 I N -2.143 118.422 120.570 -0.010 0.000 2.945 270 I HA 0.517 4.687 4.170 0.000 0.000 0.292 270 I C 0.153 176.154 176.117 -0.193 0.000 1.093 270 I CA -0.970 60.262 61.300 -0.114 0.000 1.336 270 I CB 0.554 38.450 38.000 -0.174 0.000 1.435 270 I HN -0.007 nan 8.210 nan 0.000 0.593 271 N N 2.467 120.997 118.700 -0.284 0.000 2.489 271 N HA 0.503 5.243 4.740 0.000 0.000 0.284 271 N C -1.417 173.793 175.510 -0.500 0.000 1.158 271 N CA -0.203 52.704 53.050 -0.238 0.000 0.965 271 N CB 1.692 40.092 38.487 -0.146 0.000 1.195 271 N HN 0.456 nan 8.380 nan 0.000 0.506 272 F N 0.024 119.947 119.950 -0.045 0.000 2.540 272 F HA 0.407 4.934 4.527 0.000 0.000 0.317 272 F C -0.060 175.728 175.800 -0.020 0.000 1.104 272 F CA -0.852 57.132 58.000 -0.027 0.000 0.913 272 F CB 1.765 40.747 39.000 -0.030 0.000 1.170 272 F HN -0.035 nan 8.300 nan 0.000 0.450 273 V N 2.819 122.806 119.914 0.123 0.000 2.448 273 V HA 0.824 4.944 4.120 0.000 0.000 0.295 273 V C -0.373 175.742 176.094 0.036 0.000 1.025 273 V CA -0.766 61.570 62.300 0.060 0.000 0.859 273 V CB 1.505 33.317 31.823 -0.018 0.000 0.988 273 V HN 0.882 nan 8.190 nan 0.000 0.431 274 A N 4.072 126.971 122.820 0.131 0.000 2.337 274 A HA 0.794 5.114 4.320 0.000 0.000 0.329 274 A C -0.273 177.306 177.584 -0.008 0.000 1.146 274 A CA -0.699 51.402 52.037 0.106 0.000 0.800 274 A CB 0.864 20.037 19.000 0.288 0.000 1.220 274 A HN 0.735 nan 8.150 nan 0.000 0.472 275 N N 2.804 121.413 118.700 -0.152 0.000 2.904 275 N HA 0.243 4.984 4.740 0.000 0.000 0.257 275 N C -2.465 172.892 175.510 -0.255 0.000 1.363 275 N CA -1.208 51.702 53.050 -0.233 0.000 0.856 275 N CB 1.432 39.744 38.487 -0.291 0.000 1.166 275 N HN 0.248 nan 8.380 nan 0.000 0.499 276 P HA -0.178 nan 4.420 nan 0.000 0.217 276 P C 1.586 178.717 177.300 -0.283 0.000 1.158 276 P CA 1.144 64.009 63.100 -0.391 0.000 0.887 276 P CB 0.510 31.831 31.700 -0.631 0.000 0.792 277 L N -1.606 119.404 121.223 -0.355 0.000 2.046 277 L HA -0.139 4.201 4.340 0.000 0.000 0.208 277 L C 2.389 179.104 176.870 -0.257 0.000 1.077 277 L CA 1.371 56.005 54.840 -0.343 0.000 0.747 277 L CB -1.031 40.644 42.059 -0.640 0.000 0.896 277 L HN -0.113 nan 8.230 nan 0.000 0.432 278 V N -0.265 119.468 119.914 -0.302 0.000 2.535 278 V HA -0.166 3.954 4.120 0.000 0.000 0.246 278 V C 1.952 178.058 176.094 0.020 0.000 1.045 278 V CA 1.643 63.908 62.300 -0.058 0.000 1.058 278 V CB -0.689 31.102 31.823 -0.053 0.000 0.689 278 V HN 0.462 nan 8.190 nan 0.000 0.461 279 N N 0.181 118.852 118.700 -0.049 0.000 2.120 279 N HA -0.188 4.552 4.740 0.000 0.000 0.188 279 N C 1.794 177.273 175.510 -0.053 0.000 1.024 279 N CA 1.369 54.387 53.050 -0.054 0.000 0.852 279 N CB -0.176 38.271 38.487 -0.066 0.000 1.003 279 N HN 0.372 nan 8.380 nan 0.000 0.424 280 I N 0.635 121.182 120.570 -0.040 0.000 2.493 280 I HA -0.218 3.952 4.170 0.000 0.000 0.254 280 I C 2.101 178.252 176.117 0.056 0.000 1.160 280 I CA 1.384 62.671 61.300 -0.021 0.000 1.445 280 I CB -0.266 37.719 38.000 -0.025 0.000 1.086 280 I HN 0.189 nan 8.210 nan 0.000 0.433 281 H N 0.137 119.213 119.070 0.010 0.000 2.343 281 H HA 0.048 4.604 4.556 0.000 0.000 0.303 281 H C 1.816 177.164 175.328 0.032 0.000 1.068 281 H CA 1.983 58.064 56.048 0.055 0.000 1.359 281 H CB -0.280 29.586 29.762 0.174 0.000 1.402 281 H HN 0.323 nan 8.280 nan 0.000 0.515 282 L N 0.015 121.089 121.223 -0.249 0.000 2.375 282 L HA 0.081 4.421 4.340 0.000 0.000 0.215 282 L C 0.659 177.442 176.870 -0.144 0.000 1.108 282 L CA 0.020 54.681 54.840 -0.299 0.000 0.830 282 L CB -0.104 41.828 42.059 -0.212 0.000 0.959 282 L HN 0.259 nan 8.230 nan 0.000 0.457 283 Q N -0.005 119.734 119.800 -0.101 0.000 2.256 283 Q HA 0.304 4.644 4.340 0.000 0.000 0.232 283 Q C 1.052 177.008 176.000 -0.073 0.000 0.965 283 Q CA 0.567 56.328 55.803 -0.070 0.000 0.908 283 Q CB 0.813 29.495 28.738 -0.094 0.000 1.209 283 Q HN 0.291 nan 8.270 nan 0.000 0.489 284 G N 1.144 109.926 108.800 -0.031 0.000 2.168 284 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 284 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 284 G C 0.831 175.675 174.900 -0.093 0.000 0.977 284 G CA 0.418 45.494 45.100 -0.039 0.000 0.659 284 G HN 0.465 nan 8.290 nan 0.000 0.533 285 R N -0.811 119.592 120.500 -0.162 0.000 2.280 285 R HA 0.150 4.490 4.340 0.000 0.000 0.207 285 R C 1.515 177.493 176.300 -0.536 0.000 1.043 285 R CA 0.915 56.795 56.100 -0.366 0.000 1.006 285 R CB -0.309 29.701 30.300 -0.483 0.000 0.885 285 R HN 0.551 nan 8.270 nan 0.000 0.467 286 F N 0.158 120.085 119.950 -0.039 0.000 2.695 286 F HA 0.173 4.700 4.527 0.000 0.000 0.303 286 F C 0.490 176.268 175.800 -0.037 0.000 1.091 286 F CA -0.462 57.521 58.000 -0.028 0.000 1.300 286 F CB 0.304 39.298 39.000 -0.009 0.000 1.071 286 F HN -0.239 nan 8.300 nan 0.000 0.578 287 D N -0.068 120.358 120.400 0.043 0.000 2.312 287 D HA 0.208 4.848 4.640 0.000 0.000 0.248 287 D C 1.173 177.416 176.300 -0.094 0.000 1.086 287 D CA 0.304 54.301 54.000 -0.004 0.000 0.948 287 D CB 1.589 42.370 40.800 -0.033 0.000 1.162 287 D HN 0.071 nan 8.370 nan 0.000 0.446 288 T N -1.482 113.025 114.554 -0.078 0.000 3.555 288 T HA 0.193 4.543 4.350 0.000 0.000 0.201 288 T C -0.171 174.349 174.700 -0.300 0.000 0.850 288 T CA 0.178 62.203 62.100 -0.124 0.000 1.646 288 T CB -0.141 68.746 68.868 0.031 0.000 1.774 288 T HN 0.353 nan 8.240 nan 0.000 0.447 289 Y N 2.164 122.477 120.300 0.022 0.000 2.441 289 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 289 Y C -2.203 173.711 175.900 0.024 0.000 1.061 289 Y CA -2.241 55.872 58.100 0.021 0.000 1.032 289 Y CB 1.176 39.645 38.460 0.015 0.000 1.266 289 Y HN 0.439 nan 8.280 nan 0.000 0.441 290 P HA 0.272 nan 4.420 nan 0.000 0.272 290 P C -1.332 176.006 177.300 0.064 0.000 1.240 290 P CA -0.618 62.591 63.100 0.182 0.000 0.791 290 P CB 1.368 33.144 31.700 0.127 0.000 0.978 291 K N 0.956 121.374 120.400 0.029 0.000 2.323 291 K HA 0.225 4.545 4.320 0.000 0.000 0.259 291 K C 0.508 177.115 176.600 0.012 0.000 0.947 291 K CA -0.811 55.447 56.287 -0.048 0.000 0.819 291 K CB 1.345 33.748 32.500 -0.163 0.000 1.109 291 K HN 0.481 nan 8.250 nan 0.000 0.429 292 R N 3.076 123.591 120.500 0.026 0.000 2.679 292 R HA 0.174 4.514 4.340 0.000 0.000 0.269 292 R C 0.301 176.568 176.300 -0.056 0.000 1.076 292 R CA -0.131 56.010 56.100 0.068 0.000 1.160 292 R CB 0.737 31.124 30.300 0.145 0.000 1.054 292 R HN 0.649 nan 8.270 nan 0.000 0.507 293 R N 0.709 121.128 120.500 -0.135 0.000 2.073 293 R HA 0.024 4.364 4.340 0.000 0.000 0.229 293 R C 1.031 177.058 176.300 -0.454 0.000 1.120 293 R CA 1.273 57.218 56.100 -0.258 0.000 0.967 293 R CB -0.262 29.941 30.300 -0.162 0.000 0.862 293 R HN 1.057 nan 8.270 nan 0.000 0.436 294 G N 0.379 108.571 108.800 -1.012 0.000 2.136 294 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 294 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 294 G C -0.169 174.514 174.900 -0.362 0.000 0.989 294 G CA -0.120 44.618 45.100 -0.603 0.000 0.682 294 G HN 0.095 nan 8.290 nan 0.000 0.522 295 I N 0.730 121.083 120.570 -0.362 0.000 2.488 295 I HA 0.561 4.731 4.170 0.000 0.000 0.299 295 I C 1.236 177.401 176.117 0.079 0.000 0.984 295 I CA -0.361 60.893 61.300 -0.077 0.000 1.250 295 I CB 1.492 39.465 38.000 -0.044 0.000 1.389 295 I HN 0.097 nan 8.210 nan 0.000 0.488 296 T N 3.914 118.517 114.554 0.082 0.000 2.680 296 T HA 0.096 4.446 4.350 0.000 0.000 0.314 296 T C 0.740 175.505 174.700 0.108 0.000 1.045 296 T CA -0.213 61.940 62.100 0.087 0.000 1.025 296 T CB 0.267 69.178 68.868 0.071 0.000 1.000 296 T HN 0.471 nan 8.240 nan 0.000 0.535 297 R N 2.488 123.032 120.500 0.073 0.000 4.576 297 R HA 0.141 4.481 4.340 0.000 0.000 0.185 297 R C 1.538 177.897 176.300 0.098 0.000 1.837 297 R CA -0.339 55.816 56.100 0.091 0.000 1.520 297 R CB -0.586 29.780 30.300 0.110 0.000 1.403 297 R HN 0.390 nan 8.270 nan 0.000 0.831 298 V N 1.203 121.180 119.914 0.104 0.000 2.255 298 V HA -0.355 3.765 4.120 0.000 0.000 0.247 298 V C 2.558 178.701 176.094 0.081 0.000 1.051 298 V CA 1.963 64.323 62.300 0.101 0.000 1.018 298 V CB -0.412 31.526 31.823 0.191 0.000 0.641 298 V HN 0.543 nan 8.190 nan 0.000 0.445 299 K N 0.017 120.467 120.400 0.084 0.000 2.032 299 K HA -0.270 4.050 4.320 0.000 0.000 0.209 299 K C 2.089 178.729 176.600 0.066 0.000 1.048 299 K CA 2.127 58.452 56.287 0.062 0.000 0.927 299 K CB -0.114 32.415 32.500 0.048 0.000 0.712 299 K HN 0.465 nan 8.250 nan 0.000 0.441 300 E N 0.400 120.647 120.200 0.079 0.000 2.106 300 E HA -0.126 4.224 4.350 0.000 0.000 0.192 300 E C 1.955 178.722 176.600 0.279 0.000 0.984 300 E CA 1.442 57.909 56.400 0.111 0.000 0.806 300 E CB -0.075 29.611 29.700 -0.024 0.000 0.750 300 E HN 0.352 nan 8.360 nan 0.000 0.458 301 M N -0.223 119.513 119.600 0.227 0.000 2.117 301 M HA -0.132 4.348 4.480 0.000 0.000 0.262 301 M C 2.038 178.360 176.300 0.037 0.000 1.065 301 M CA 1.284 56.618 55.300 0.057 0.000 1.114 301 M CB -0.264 32.262 32.600 -0.123 0.000 1.361 301 M HN 0.112 nan 8.290 nan 0.000 0.408 302 L N -0.237 121.014 121.223 0.047 0.000 2.046 302 L HA -0.215 4.125 4.340 0.000 0.000 0.208 302 L C 2.233 179.132 176.870 0.048 0.000 1.077 302 L CA 1.410 56.278 54.840 0.046 0.000 0.747 302 L CB -0.659 41.432 42.059 0.053 0.000 0.896 302 L HN 0.343 nan 8.230 nan 0.000 0.432 303 E N -0.567 119.670 120.200 0.061 0.000 2.204 303 E HA -0.140 4.210 4.350 0.000 0.000 0.195 303 E C 1.952 178.589 176.600 0.062 0.000 0.990 303 E CA 1.159 57.591 56.400 0.053 0.000 0.821 303 E CB 0.047 29.774 29.700 0.045 0.000 0.750 303 E HN 0.324 nan 8.360 nan 0.000 0.477 304 S N -0.858 114.898 115.700 0.094 0.000 2.575 304 S HA 0.157 4.627 4.470 0.000 0.000 0.215 304 S C 1.147 175.766 174.600 0.032 0.000 0.966 304 S CA 0.441 58.698 58.200 0.095 0.000 0.911 304 S CB 0.948 64.276 63.200 0.214 0.000 0.780 304 S HN 0.476 nan 8.310 nan 0.000 0.514 305 G N 1.819 110.624 108.800 0.009 0.000 2.160 305 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 305 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 305 G C -0.004 174.862 174.900 -0.058 0.000 1.008 305 G CA -0.125 44.961 45.100 -0.024 0.000 0.724 305 G HN 0.515 nan 8.290 nan 0.000 0.514 306 I N 0.883 121.409 120.570 -0.073 0.000 2.365 306 I HA 0.148 4.318 4.170 0.000 0.000 0.291 306 I C 0.883 176.952 176.117 -0.080 0.000 1.004 306 I CA -0.597 60.651 61.300 -0.087 0.000 1.311 306 I CB 1.097 38.970 38.000 -0.212 0.000 1.401 306 I HN 0.195 nan 8.210 nan 0.000 0.491 307 N N 6.208 124.871 118.700 -0.062 0.000 2.438 307 N HA 0.153 4.893 4.740 0.000 0.000 0.267 307 N C -1.265 174.257 175.510 0.020 0.000 1.222 307 N CA 0.070 53.037 53.050 -0.139 0.000 0.930 307 N CB 1.024 39.422 38.487 -0.149 0.000 1.083 307 N HN 0.346 nan 8.380 nan 0.000 0.476 308 V N 4.534 124.445 119.914 -0.005 0.000 2.925 308 V HA 0.667 4.787 4.120 0.000 0.000 0.311 308 V C -0.422 175.706 176.094 0.056 0.000 1.104 308 V CA -0.456 61.893 62.300 0.081 0.000 0.954 308 V CB 1.363 33.213 31.823 0.044 0.000 1.022 308 V HN 0.959 nan 8.190 nan 0.000 0.427 309 C N 3.518 122.824 119.300 0.011 0.000 3.323 309 C HA 0.827 5.287 4.460 0.000 0.000 0.324 309 C C -1.422 173.581 174.990 0.022 0.000 1.428 309 C CA -0.919 58.052 59.018 -0.079 0.000 1.368 309 C CB 1.432 29.185 27.740 0.022 0.000 1.731 309 C HN 0.674 nan 8.230 nan 0.000 0.455 310 F N 1.047 121.003 119.950 0.009 0.000 2.469 310 F HA 0.779 5.306 4.527 -0.000 0.000 0.332 310 F C 0.800 176.579 175.800 -0.035 0.000 1.103 310 F CA -0.301 57.680 58.000 -0.030 0.000 0.979 310 F CB 1.827 40.801 39.000 -0.043 0.000 1.137 310 F HN 1.144 nan 8.300 nan 0.000 0.463 311 G N 0.473 109.348 108.800 0.126 0.000 2.537 311 G HA2 0.235 4.196 3.960 0.000 0.000 0.308 311 G HA3 0.235 4.196 3.960 0.000 0.000 0.308 311 G C -0.004 174.899 174.900 0.005 0.000 1.237 311 G CA -0.232 44.909 45.100 0.068 0.000 0.968 311 G HN 0.695 nan 8.290 nan 0.000 0.481 312 H N -0.365 118.688 119.070 -0.028 0.000 2.482 312 H HA -0.008 4.548 4.556 0.000 0.000 0.286 312 H C 1.590 176.861 175.328 -0.094 0.000 1.017 312 H CA 1.670 57.675 56.048 -0.071 0.000 1.322 312 H CB 0.444 30.204 29.762 -0.003 0.000 1.426 312 H HN 0.728 nan 8.280 nan 0.000 0.546 313 D N -0.293 120.208 120.400 0.169 0.000 4.173 313 D HA -0.208 4.432 4.640 0.000 0.000 0.206 313 D C 0.017 176.510 176.300 0.321 0.000 1.143 313 D CA 2.212 56.336 54.000 0.206 0.000 2.351 313 D CB -1.463 39.343 40.800 0.010 0.000 1.180 313 D HN 0.483 nan 8.370 nan 0.000 0.409 314 A N -0.254 122.730 122.820 0.274 0.000 2.435 314 A HA 0.684 5.004 4.320 0.000 0.000 0.304 314 A C -0.959 176.853 177.584 0.380 0.000 1.064 314 A CA 0.011 52.238 52.037 0.318 0.000 0.727 314 A CB 2.517 21.730 19.000 0.355 0.000 1.284 314 A HN 0.419 nan 8.150 nan 0.000 0.415 315 V N 2.003 122.104 119.914 0.311 0.000 2.482 315 V HA 0.419 4.539 4.120 0.000 0.000 0.295 315 V C 0.018 176.383 176.094 0.452 0.000 1.026 315 V CA -0.175 62.316 62.300 0.319 0.000 0.856 315 V CB 0.678 32.544 31.823 0.070 0.000 1.001 315 V HN 1.128 nan 8.190 nan 0.000 0.424 316 F N 3.699 123.830 119.950 0.300 0.000 2.983 316 F HA -0.245 4.282 4.527 0.000 0.000 0.288 316 F C 0.264 176.187 175.800 0.206 0.000 0.980 316 F CA 0.759 58.900 58.000 0.235 0.000 0.965 316 F CB -0.172 38.973 39.000 0.242 0.000 0.967 316 F HN 0.869 nan 8.300 nan 0.000 0.800 317 D N -0.395 120.259 120.400 0.425 0.000 2.714 317 D HA 0.455 5.095 4.640 0.000 0.000 0.278 317 D C -2.439 174.010 176.300 0.249 0.000 1.102 317 D CA -1.697 52.492 54.000 0.315 0.000 1.108 317 D CB 0.816 41.849 40.800 0.389 0.000 1.444 317 D HN -0.171 nan 8.370 nan 0.000 0.568 318 P HA -0.025 nan 4.420 nan 0.000 0.219 318 P C 0.698 177.851 177.300 -0.245 0.000 1.146 318 P CA 1.169 64.135 63.100 -0.225 0.000 0.808 318 P CB 0.075 31.387 31.700 -0.646 0.000 0.779 319 W N -3.074 118.328 121.300 0.171 0.000 2.942 319 W HA 0.200 4.860 4.660 0.000 0.000 0.263 319 W C 0.153 176.919 176.519 0.412 0.000 1.296 319 W CA 0.389 57.862 57.345 0.214 0.000 1.504 319 W CB 0.072 29.587 29.460 0.090 0.000 1.096 319 W HN -0.058 nan 8.180 nan 0.000 0.639 320 Y N 1.813 122.345 120.300 0.387 0.000 2.278 320 Y HA 0.230 4.780 4.550 0.000 0.000 0.328 320 Y C -2.032 174.019 175.900 0.252 0.000 1.166 320 Y CA -1.993 56.269 58.100 0.270 0.000 1.211 320 Y CB 1.048 39.686 38.460 0.297 0.000 1.167 320 Y HN -0.310 nan 8.280 nan 0.000 0.434 321 P HA -0.033 nan 4.420 nan 0.000 0.233 321 P C 0.044 177.305 177.300 -0.065 0.000 1.167 321 P CA 1.039 64.175 63.100 0.059 0.000 0.770 321 P CB 1.158 32.897 31.700 0.065 0.000 0.837 322 L N -1.256 119.652 121.223 -0.526 0.000 2.687 322 L HA 0.718 5.058 4.340 0.000 0.000 0.252 322 L C 0.735 177.675 176.870 0.118 0.000 1.115 322 L CA -0.186 54.456 54.840 -0.332 0.000 0.893 322 L CB 0.082 41.883 42.059 -0.429 0.000 1.670 322 L HN 0.030 nan 8.230 nan 0.000 0.531 323 G N -0.404 108.512 108.800 0.193 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 -0.187 174.824 174.900 0.185 0.000 1.179 323 G CA -0.230 45.101 45.100 0.385 0.000 0.765 323 G HN 0.841 nan 8.290 nan 0.000 0.649 324 T N -1.554 113.096 114.554 0.159 0.000 3.337 324 T HA 0.684 5.034 4.350 0.000 0.000 0.299 324 T C 1.289 176.096 174.700 0.179 0.000 0.998 324 T CA 1.433 63.527 62.100 -0.010 0.000 0.948 324 T CB 0.479 69.193 68.868 -0.256 0.000 1.170 324 T HN 2.693 nan 8.240 nan 0.000 0.508 325 A N 0.866 123.775 122.820 0.149 0.000 2.822 325 A HA -0.209 4.111 4.320 0.000 0.000 0.287 325 A C 0.158 177.832 177.584 0.151 0.000 1.479 325 A CA 0.819 52.883 52.037 0.046 0.000 0.779 325 A CB -2.757 16.345 19.000 0.169 0.000 1.022 325 A HN 0.778 nan 8.150 nan 0.000 0.532 326 N N -0.361 118.451 118.700 0.188 0.000 2.437 326 N HA 0.605 5.345 4.740 0.000 0.000 0.259 326 N C 1.335 176.841 175.510 -0.007 0.000 0.983 326 N CA -0.727 52.355 53.050 0.054 0.000 0.937 326 N CB 0.265 38.752 38.487 -0.001 0.000 1.122 326 N HN 0.230 nan 8.380 nan 0.000 0.499 327 M N 2.623 122.124 119.600 -0.165 0.000 2.229 327 M HA -0.047 4.433 4.480 0.000 0.000 0.264 327 M C 1.399 177.524 176.300 -0.292 0.000 1.063 327 M CA 1.105 56.248 55.300 -0.261 0.000 1.114 327 M CB -0.841 31.484 32.600 -0.459 0.000 1.387 327 M HN 0.635 nan 8.290 nan 0.000 0.420 328 L N -0.468 120.542 121.223 -0.354 0.000 2.201 328 L HA -0.198 4.142 4.340 0.000 0.000 0.212 328 L C 2.613 179.432 176.870 -0.086 0.000 1.105 328 L CA 0.967 55.692 54.840 -0.191 0.000 0.775 328 L CB -0.454 41.524 42.059 -0.134 0.000 0.913 328 L HN 0.429 nan 8.230 nan 0.000 0.440 329 Q N -0.335 119.402 119.800 -0.105 0.000 2.096 329 Q HA -0.139 4.201 4.340 0.000 0.000 0.197 329 Q C 2.259 178.204 176.000 -0.091 0.000 0.964 329 Q CA 1.187 56.930 55.803 -0.100 0.000 0.838 329 Q CB 0.227 28.904 28.738 -0.102 0.000 0.906 329 Q HN 0.314 nan 8.270 nan 0.000 0.444 330 V N 1.239 121.072 119.914 -0.135 0.000 2.295 330 V HA -0.267 3.853 4.120 0.000 0.000 0.246 330 V C 2.306 178.314 176.094 -0.143 0.000 1.049 330 V CA 1.585 63.760 62.300 -0.208 0.000 1.024 330 V CB -0.649 31.063 31.823 -0.185 0.000 0.648 330 V HN 0.422 nan 8.190 nan 0.000 0.447 331 L N -0.127 121.104 121.223 0.013 0.000 2.042 331 L HA -0.221 4.119 4.340 0.000 0.000 0.210 331 L C 2.534 179.480 176.870 0.126 0.000 1.076 331 L CA 2.317 57.260 54.840 0.172 0.000 0.749 331 L CB -1.096 41.053 42.059 0.150 0.000 0.893 331 L HN 0.512 nan 8.230 nan 0.000 0.432 332 H N -0.797 118.269 119.070 -0.006 0.000 2.319 332 H HA -0.256 4.300 4.556 0.000 0.000 0.297 332 H C 2.121 177.488 175.328 0.065 0.000 1.097 332 H CA 2.559 58.630 56.048 0.039 0.000 1.285 332 H CB -0.048 29.694 29.762 -0.033 0.000 1.368 332 H HN 0.418 nan 8.280 nan 0.000 0.495 333 M N 0.736 120.378 119.600 0.070 0.000 2.086 333 M HA -0.044 4.436 4.480 0.000 0.000 0.261 333 M C 2.617 178.841 176.300 -0.126 0.000 1.067 333 M CA 2.038 57.303 55.300 -0.058 0.000 1.116 333 M CB -1.059 31.467 32.600 -0.123 0.000 1.348 333 M HN 0.292 nan 8.290 nan 0.000 0.407 334 G N -0.021 108.605 108.800 -0.290 0.000 2.440 334 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 334 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 334 G C 1.531 176.437 174.900 0.011 0.000 1.154 334 G CA 1.160 46.023 45.100 -0.394 0.000 0.767 334 G HN 0.513 nan 8.290 nan 0.000 0.552 335 L N -0.525 120.754 121.223 0.092 0.000 2.083 335 L HA -0.089 4.251 4.340 0.000 0.000 0.209 335 L C 2.714 179.555 176.870 -0.048 0.000 1.083 335 L CA 1.230 56.101 54.840 0.051 0.000 0.752 335 L CB -0.467 41.583 42.059 -0.015 0.000 0.899 335 L HN 0.216 nan 8.230 nan 0.000 0.433 336 H N -1.196 117.798 119.070 -0.127 0.000 2.299 336 H HA -0.112 4.444 4.556 0.000 0.000 0.302 336 H C 2.260 177.553 175.328 -0.058 0.000 1.078 336 H CA 1.581 57.559 56.048 -0.116 0.000 1.323 336 H CB -0.267 29.390 29.762 -0.175 0.000 1.381 336 H HN -0.031 nan 8.280 nan 0.000 0.498 337 V N -0.522 119.433 119.914 0.069 0.000 2.515 337 V HA -0.228 3.892 4.120 0.000 0.000 0.250 337 V C 1.982 178.103 176.094 0.044 0.000 1.058 337 V CA 1.513 63.831 62.300 0.030 0.000 1.064 337 V CB -0.360 31.447 31.823 -0.026 0.000 0.675 337 V HN 0.585 nan 8.190 nan 0.000 0.461 338 C N -0.532 118.801 119.300 0.055 0.000 2.626 338 C HA 0.182 4.642 4.460 0.000 0.000 0.266 338 C C 1.303 176.329 174.990 0.060 0.000 1.317 338 C CA -0.511 58.557 59.018 0.084 0.000 1.716 338 C CB -1.588 26.237 27.740 0.143 0.000 1.819 338 C HN 0.712 nan 8.230 nan 0.000 0.578 339 Q N -0.499 119.319 119.800 0.030 0.000 2.451 339 Q HA -0.206 4.134 4.340 0.000 0.000 0.305 339 Q C -0.426 175.575 176.000 0.002 0.000 1.345 339 Q CA 0.426 56.231 55.803 0.003 0.000 0.854 339 Q CB -1.491 27.257 28.738 0.017 0.000 1.162 339 Q HN 0.688 nan 8.270 nan 0.000 0.440 340 L N 0.494 121.717 121.223 -0.000 0.000 2.657 340 L HA 0.234 4.574 4.340 0.000 0.000 0.239 340 L C 0.814 177.669 176.870 -0.026 0.000 1.215 340 L CA -0.285 54.560 54.840 0.008 0.000 1.161 340 L CB 0.242 42.325 42.059 0.040 0.000 1.436 340 L HN 0.314 nan 8.230 nan 0.000 0.414 341 M N 0.019 119.599 119.600 -0.033 0.000 2.405 341 M HA 0.261 4.741 4.480 0.000 0.000 0.292 341 M C 0.973 177.291 176.300 0.029 0.000 1.111 341 M CA -0.032 55.241 55.300 -0.045 0.000 0.979 341 M CB 0.442 32.983 32.600 -0.099 0.000 1.426 341 M HN 0.327 nan 8.290 nan 0.000 0.509 342 G N -0.850 107.975 108.800 0.043 0.000 2.539 342 G HA2 0.137 4.097 3.960 0.000 0.000 0.258 342 G HA3 0.137 4.097 3.960 0.000 0.000 0.258 342 G C 0.294 175.268 174.900 0.123 0.000 1.202 342 G CA -0.295 44.853 45.100 0.080 0.000 0.851 342 G HN 0.325 nan 8.290 nan 0.000 0.556 343 Y N 1.427 121.746 120.300 0.033 0.000 2.081 343 Y HA -0.182 4.368 4.550 0.000 0.000 0.280 343 Y C 2.615 178.550 175.900 0.058 0.000 1.163 343 Y CA 2.765 60.876 58.100 0.017 0.000 1.135 343 Y CB -0.480 37.905 38.460 -0.124 0.000 0.970 343 Y HN 0.481 nan 8.280 nan 0.000 0.498 344 G N -0.700 108.111 108.800 0.019 0.000 2.422 344 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 344 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 344 G C 1.429 176.289 174.900 -0.067 0.000 1.146 344 G CA 0.919 45.986 45.100 -0.055 0.000 0.769 344 G HN 0.538 nan 8.290 nan 0.000 0.547 345 Q N -0.257 119.532 119.800 -0.019 0.000 2.084 345 Q HA -0.000 4.340 4.340 0.000 0.000 0.202 345 Q C 2.571 178.556 176.000 -0.025 0.000 0.978 345 Q CA 1.022 56.818 55.803 -0.012 0.000 0.844 345 Q CB -0.177 28.566 28.738 0.009 0.000 0.898 345 Q HN 0.533 nan 8.270 nan 0.000 0.426 346 I N 0.685 121.242 120.570 -0.022 0.000 2.233 346 I HA -0.240 3.930 4.170 0.000 0.000 0.243 346 I C 2.145 178.242 176.117 -0.034 0.000 1.093 346 I CA 0.912 62.207 61.300 -0.008 0.000 1.380 346 I CB -0.252 37.795 38.000 0.079 0.000 1.067 346 I HN 0.217 nan 8.210 nan 0.000 0.413 347 N N 1.135 119.763 118.700 -0.119 0.000 2.104 347 N HA -0.212 4.528 4.740 0.000 0.000 0.190 347 N C 1.319 176.794 175.510 -0.058 0.000 1.024 347 N CA 1.571 54.546 53.050 -0.125 0.000 0.853 347 N CB -0.091 38.193 38.487 -0.339 0.000 1.008 347 N HN 0.183 nan 8.380 nan 0.000 0.424 348 D N -1.000 119.362 120.400 -0.063 0.000 2.363 348 D HA 0.053 4.694 4.640 0.000 0.000 0.220 348 D C 1.672 177.934 176.300 -0.063 0.000 0.994 348 D CA 0.498 54.469 54.000 -0.047 0.000 0.890 348 D CB -0.634 40.142 40.800 -0.040 0.000 0.906 348 D HN 0.424 nan 8.370 nan 0.000 0.530 349 G N 0.953 109.725 108.800 -0.046 0.000 2.475 349 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 349 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 349 G C 1.657 176.530 174.900 -0.045 0.000 1.125 349 G CA 0.239 45.311 45.100 -0.046 0.000 0.755 349 G HN 0.305 nan 8.290 nan 0.000 0.565 350 L N 0.469 121.696 121.223 0.006 0.000 2.187 350 L HA -0.128 4.212 4.340 0.000 0.000 0.213 350 L C 2.571 179.450 176.870 0.014 0.000 1.100 350 L CA 0.785 55.667 54.840 0.071 0.000 0.765 350 L CB -0.439 41.689 42.059 0.115 0.000 0.904 350 L HN 0.183 nan 8.230 nan 0.000 0.437 351 N N 0.341 118.980 118.700 -0.102 0.000 2.205 351 N HA -0.152 4.588 4.740 0.000 0.000 0.186 351 N C 1.836 177.083 175.510 -0.438 0.000 1.015 351 N CA 1.163 54.056 53.050 -0.262 0.000 0.862 351 N CB -0.265 37.918 38.487 -0.506 0.000 0.986 351 N HN 0.365 nan 8.380 nan 0.000 0.429 352 L N 0.858 121.844 121.223 -0.395 0.000 2.456 352 L HA 0.002 4.342 4.340 0.000 0.000 0.224 352 L C 1.585 178.359 176.870 -0.159 0.000 1.148 352 L CA 0.682 55.291 54.840 -0.384 0.000 0.825 352 L CB -0.215 41.459 42.059 -0.641 0.000 0.937 352 L HN 0.223 nan 8.230 nan 0.000 0.450 353 I N -5.190 115.365 120.570 -0.024 0.000 4.050 353 I HA 0.215 4.385 4.170 0.000 0.000 0.327 353 I C 1.024 177.263 176.117 0.203 0.000 1.473 353 I CA 0.100 61.456 61.300 0.093 0.000 1.124 353 I CB 0.038 38.080 38.000 0.070 0.000 1.129 353 I HN 0.037 nan 8.210 nan 0.000 0.428 354 T N -3.425 111.198 114.554 0.116 0.000 2.977 354 T HA 0.258 4.608 4.350 0.000 0.000 0.152 354 T C 1.544 176.210 174.700 -0.057 0.000 0.867 354 T CA 0.114 62.277 62.100 0.106 0.000 0.917 354 T CB -0.244 68.658 68.868 0.057 0.000 2.051 354 T HN 0.084 nan 8.240 nan 0.000 0.350 355 H N 1.202 120.348 119.070 0.128 0.000 2.319 355 H HA -0.072 4.484 4.556 -0.000 0.000 0.297 355 H C 2.279 177.642 175.328 0.058 0.000 1.097 355 H CA 2.270 58.374 56.048 0.093 0.000 1.285 355 H CB -0.586 29.277 29.762 0.169 0.000 1.368 355 H HN 0.649 nan 8.280 nan 0.000 0.495 356 H N -0.216 118.875 119.070 0.034 0.000 2.423 356 H HA -0.044 4.512 4.556 0.000 0.000 0.297 356 H C 2.321 177.593 175.328 -0.093 0.000 1.075 356 H CA 0.767 56.793 56.048 -0.035 0.000 1.342 356 H CB 0.389 30.120 29.762 -0.052 0.000 1.395 356 H HN 0.195 nan 8.280 nan 0.000 0.530 357 S N 0.465 116.171 115.700 0.010 0.000 2.406 357 S HA -0.071 4.399 4.470 0.000 0.000 0.228 357 S C 2.428 176.908 174.600 -0.200 0.000 1.020 357 S CA 0.614 58.773 58.200 -0.068 0.000 0.965 357 S CB -0.038 63.141 63.200 -0.035 0.000 0.798 357 S HN 0.482 nan 8.310 nan 0.000 0.488 358 A N 1.963 124.545 122.820 -0.396 0.000 1.933 358 A HA -0.102 4.218 4.320 0.000 0.000 0.218 358 A C 2.065 179.448 177.584 -0.334 0.000 1.175 358 A CA 1.509 53.167 52.037 -0.631 0.000 0.628 358 A CB -0.501 17.671 19.000 -1.381 0.000 0.814 358 A HN 0.434 nan 8.150 nan 0.000 0.444 359 R N -0.807 119.572 120.500 -0.201 0.000 2.081 359 R HA -0.110 4.230 4.340 0.000 0.000 0.235 359 R C 2.076 178.305 176.300 -0.118 0.000 1.131 359 R CA 1.946 57.973 56.100 -0.123 0.000 0.960 359 R CB -0.579 29.674 30.300 -0.080 0.000 0.856 359 R HN 0.454 nan 8.270 nan 0.000 0.436 360 T N 1.067 115.555 114.554 -0.111 0.000 2.759 360 T HA -0.113 4.237 4.350 0.000 0.000 0.269 360 T C 1.259 175.890 174.700 -0.116 0.000 1.042 360 T CA 0.997 63.036 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 0.093 nan 8.240 nan 0.000 0.455 361 L N 1.214 122.354 121.223 -0.139 0.000 2.591 361 L HA 0.313 4.653 4.340 0.000 0.000 0.228 361 L C 0.851 177.644 176.870 -0.128 0.000 1.133 361 L CA 0.241 54.999 54.840 -0.137 0.000 0.880 361 L CB -1.062 40.909 42.059 -0.146 0.000 1.033 361 L HN 0.238 nan 8.230 nan 0.000 0.450 362 N N -0.052 118.573 118.700 -0.125 0.000 2.740 362 N HA -0.237 4.503 4.740 0.000 0.000 0.248 362 N C -0.442 175.010 175.510 -0.096 0.000 1.062 362 N CA 0.362 53.352 53.050 -0.099 0.000 0.704 362 N CB -1.178 37.261 38.487 -0.080 0.000 0.968 362 N HN 0.258 nan 8.380 nan 0.000 0.547 363 L N 0.096 121.235 121.223 -0.140 0.000 2.416 363 L HA 0.085 4.425 4.340 0.000 0.000 0.272 363 L C 1.499 178.336 176.870 -0.054 0.000 1.161 363 L CA -0.130 54.634 54.840 -0.128 0.000 0.845 363 L CB 0.780 42.678 42.059 -0.268 0.000 1.119 363 L HN 0.245 nan 8.230 nan 0.000 0.464 364 Q N 0.899 120.691 119.800 -0.014 0.000 2.281 364 Q HA 0.112 4.452 4.340 0.000 0.000 0.215 364 Q C -0.407 175.616 176.000 0.039 0.000 0.867 364 Q CA 0.308 56.118 55.803 0.011 0.000 0.940 364 Q CB 0.683 29.423 28.738 0.004 0.000 1.111 364 Q HN 0.528 nan 8.270 nan 0.000 0.513 365 D N 0.078 120.517 120.400 0.064 0.000 2.443 365 D HA 0.191 4.831 4.640 0.000 0.000 0.281 365 D C -1.755 174.629 176.300 0.140 0.000 1.210 365 D CA -0.547 53.502 54.000 0.082 0.000 0.875 365 D CB -0.087 40.755 40.800 0.071 0.000 1.125 365 D HN -0.076 nan 8.370 nan 0.000 0.503 366 Y N 1.386 121.674 120.300 -0.021 0.000 2.442 366 Y HA 0.549 5.099 4.550 0.000 0.000 0.330 366 Y C -0.244 175.661 175.900 0.007 0.000 1.100 366 Y CA 0.234 58.313 58.100 -0.035 0.000 1.034 366 Y CB 1.738 40.124 38.460 -0.123 0.000 1.285 366 Y HN 0.446 nan 8.280 nan 0.000 0.440 367 G N 4.622 113.170 108.800 -0.420 0.000 2.465 367 G HA2 0.050 4.010 3.960 0.000 0.000 0.681 367 G HA3 0.050 4.010 3.960 0.000 0.000 0.681 367 G C -1.948 172.869 174.900 -0.139 0.000 1.340 367 G CA -0.888 44.106 45.100 -0.176 0.000 0.884 367 G HN 0.563 nan 8.290 nan 0.000 0.650 368 I N 1.674 122.185 120.570 -0.098 0.000 2.278 368 I HA 0.540 4.710 4.170 0.000 0.000 0.300 368 I C 0.895 176.975 176.117 -0.062 0.000 1.174 368 I CA 0.223 61.468 61.300 -0.091 0.000 1.347 368 I CB -0.475 37.464 38.000 -0.102 0.000 1.473 368 I HN 1.118 nan 8.210 nan 0.000 0.595 369 A N 4.775 127.570 122.820 -0.041 0.000 2.549 369 A HA 0.823 5.143 4.320 0.000 0.000 0.297 369 A C -0.166 177.414 177.584 -0.007 0.000 1.061 369 A CA -0.684 51.339 52.037 -0.023 0.000 0.690 369 A CB 1.336 20.328 19.000 -0.012 0.000 1.287 369 A HN 0.637 nan 8.150 nan 0.000 0.402 370 A N 0.243 123.067 122.820 0.006 0.000 2.546 370 A HA 0.498 4.818 4.320 0.000 0.000 0.243 370 A C 1.589 179.180 177.584 0.011 0.000 1.063 370 A CA 1.261 53.307 52.037 0.016 0.000 0.757 370 A CB -0.558 18.457 19.000 0.025 0.000 0.991 370 A HN 2.856 nan 8.150 nan 0.000 0.503 371 G N 2.227 111.033 108.800 0.011 0.000 2.254 371 G HA2 -0.221 3.739 3.960 0.000 0.000 0.225 371 G HA3 -0.221 3.739 3.960 0.000 0.000 0.225 371 G C 0.288 175.191 174.900 0.006 0.000 1.003 371 G CA 0.198 45.303 45.100 0.008 0.000 0.622 371 G HN 0.830 nan 8.290 nan 0.000 0.507 372 N N 1.232 119.934 118.700 0.003 0.000 2.483 372 N HA 0.550 5.290 4.740 0.000 0.000 0.269 372 N C 0.514 176.021 175.510 -0.004 0.000 1.209 372 N CA 0.205 53.255 53.050 0.001 0.000 0.969 372 N CB 1.007 39.488 38.487 -0.010 0.000 1.173 372 N HN 0.284 nan 8.380 nan 0.000 0.475 373 S N 0.354 116.054 115.700 -0.000 0.000 2.568 373 S HA 0.181 4.651 4.470 0.000 0.000 0.282 373 S C 0.341 174.930 174.600 -0.018 0.000 1.338 373 S CA -0.614 57.583 58.200 -0.004 0.000 1.045 373 S CB 0.401 63.604 63.200 0.005 0.000 0.873 373 S HN 0.604 nan 8.310 nan 0.000 0.516 374 A N 3.620 126.428 122.820 -0.020 0.000 3.026 374 A HA 0.256 4.576 4.320 0.000 0.000 0.272 374 A C -0.160 177.403 177.584 -0.034 0.000 1.782 374 A CA -0.564 51.456 52.037 -0.028 0.000 1.451 374 A CB -0.756 18.231 19.000 -0.020 0.000 1.081 374 A HN 0.614 nan 8.150 nan 0.000 0.611 375 N N 1.626 120.297 118.700 -0.048 0.000 2.479 375 N HA 0.658 5.398 4.740 0.000 0.000 0.261 375 N C -0.875 174.578 175.510 -0.095 0.000 0.979 375 N CA -0.264 52.756 53.050 -0.049 0.000 0.930 375 N CB 1.640 40.115 38.487 -0.020 0.000 1.172 375 N HN 0.542 nan 8.380 nan 0.000 0.499 376 L N -0.718 120.458 121.223 -0.079 0.000 2.775 376 L HA 0.748 5.088 4.340 0.000 0.000 0.263 376 L C -0.932 175.892 176.870 -0.077 0.000 1.017 376 L CA -1.180 53.594 54.840 -0.110 0.000 0.891 376 L CB 1.334 43.334 42.059 -0.100 0.000 1.482 376 L HN 0.394 nan 8.230 nan 0.000 0.410 377 I N -1.139 119.363 120.570 -0.114 0.000 2.934 377 I HA 0.771 4.941 4.170 0.000 0.000 0.306 377 I C -1.239 174.842 176.117 -0.061 0.000 1.110 377 I CA -1.000 60.252 61.300 -0.080 0.000 1.019 377 I CB 2.423 40.327 38.000 -0.160 0.000 1.227 377 I HN 0.581 nan 8.210 nan 0.000 0.434 378 I N 4.935 125.517 120.570 0.020 0.000 2.389 378 I HA 0.416 4.586 4.170 0.000 0.000 0.288 378 I C -0.693 175.450 176.117 0.044 0.000 0.999 378 I CA -0.557 60.774 61.300 0.053 0.000 1.129 378 I CB 1.816 39.909 38.000 0.155 0.000 1.288 378 I HN 0.385 nan 8.210 nan 0.000 0.444 379 L N 7.962 129.203 121.223 0.031 0.000 2.309 379 L HA 0.462 4.802 4.340 0.000 0.000 0.282 379 L C -2.099 174.807 176.870 0.061 0.000 1.036 379 L CA -1.690 53.180 54.840 0.051 0.000 0.806 379 L CB 1.542 43.641 42.059 0.065 0.000 1.220 379 L HN 0.355 nan 8.230 nan 0.000 0.429 380 P HA 0.228 nan 4.420 nan 0.000 0.225 380 P C -0.817 176.524 177.300 0.067 0.000 1.813 380 P CA 0.144 63.278 63.100 0.057 0.000 1.013 380 P CB 0.448 32.171 31.700 0.038 0.000 1.961 381 A N 1.190 124.057 122.820 0.077 0.000 2.606 381 A HA 0.401 4.721 4.320 0.000 0.000 0.293 381 A C 0.851 178.494 177.584 0.099 0.000 1.082 381 A CA -0.553 51.539 52.037 0.091 0.000 0.685 381 A CB 1.019 20.076 19.000 0.094 0.000 1.284 381 A HN 0.102 nan 8.150 nan 0.000 0.408 382 E N 0.083 120.353 120.200 0.117 0.000 2.216 382 E HA -0.023 4.327 4.350 0.000 0.000 0.192 382 E C 0.093 176.770 176.600 0.129 0.000 0.988 382 E CA 1.420 57.893 56.400 0.121 0.000 0.834 382 E CB -0.033 29.745 29.700 0.130 0.000 0.772 382 E HN 0.724 nan 8.360 nan 0.000 0.479 383 N N -2.767 116.019 118.700 0.144 0.000 3.339 383 N HA 0.097 4.837 4.740 0.000 0.000 0.275 383 N C 0.625 176.215 175.510 0.134 0.000 1.514 383 N CA -0.195 52.937 53.050 0.137 0.000 0.879 383 N CB 0.026 38.611 38.487 0.163 0.000 1.557 383 N HN -0.124 nan 8.380 nan 0.000 0.524 384 G N -0.424 108.442 108.800 0.109 0.000 2.418 384 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 384 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 384 G C 0.897 175.849 174.900 0.087 0.000 1.158 384 G CA 0.822 45.976 45.100 0.090 0.000 0.771 384 G HN 0.447 nan 8.290 nan 0.000 0.545 385 F N 1.735 121.658 119.950 -0.046 0.000 2.095 385 F HA -0.102 4.425 4.527 0.000 0.000 0.298 385 F C 2.229 178.060 175.800 0.050 0.000 1.104 385 F CA 2.086 60.058 58.000 -0.047 0.000 1.232 385 F CB -0.205 38.720 39.000 -0.125 0.000 0.987 385 F HN 0.228 nan 8.300 nan 0.000 0.475 386 D N 0.192 120.751 120.400 0.265 0.000 2.117 386 D HA -0.174 4.466 4.640 0.000 0.000 0.197 386 D C 2.239 178.565 176.300 0.043 0.000 0.987 386 D CA 1.520 55.625 54.000 0.175 0.000 0.829 386 D CB -0.416 40.525 40.800 0.236 0.000 0.961 386 D HN 0.330 nan 8.370 nan 0.000 0.460 387 A N 0.705 123.562 122.820 0.062 0.000 1.902 387 A HA -0.122 4.198 4.320 0.000 0.000 0.217 387 A C 2.233 179.823 177.584 0.010 0.000 1.181 387 A CA 1.212 53.283 52.037 0.057 0.000 0.623 387 A CB -0.844 18.218 19.000 0.104 0.000 0.818 387 A HN 0.415 nan 8.150 nan 0.000 0.443 388 L N -0.268 120.935 121.223 -0.033 0.000 2.027 388 L HA -0.120 4.220 4.340 0.000 0.000 0.206 388 L C 2.489 179.303 176.870 -0.092 0.000 1.074 388 L CA 2.403 57.210 54.840 -0.055 0.000 0.745 388 L CB -0.975 41.037 42.059 -0.079 0.000 0.898 388 L HN 0.561 nan 8.230 nan 0.000 0.433 389 R N -0.064 120.295 120.500 -0.234 0.000 2.083 389 R HA -0.165 4.175 4.340 0.000 0.000 0.237 389 R C 2.130 178.373 176.300 -0.095 0.000 1.137 389 R CA 1.632 57.606 56.100 -0.209 0.000 0.951 389 R CB -0.094 29.993 30.300 -0.355 0.000 0.851 389 R HN 0.360 nan 8.270 nan 0.000 0.434 390 R N 0.238 120.696 120.500 -0.070 0.000 2.310 390 R HA 0.067 4.407 4.340 0.000 0.000 0.202 390 R C -0.080 176.168 176.300 -0.087 0.000 0.933 390 R CA -0.026 56.035 56.100 -0.064 0.000 1.054 390 R CB 0.400 30.702 30.300 0.003 0.000 0.985 390 R HN 0.245 nan 8.270 nan 0.000 0.489 391 Q N 0.541 120.294 119.800 -0.077 0.000 2.439 391 Q HA -0.130 4.210 4.340 0.000 0.000 0.325 391 Q C -0.082 175.886 176.000 -0.054 0.000 1.372 391 Q CA 1.023 56.776 55.803 -0.084 0.000 0.909 391 Q CB -2.068 26.580 28.738 -0.149 0.000 1.167 391 Q HN 0.344 nan 8.270 nan 0.000 0.418 392 V N -1.039 118.871 119.914 -0.008 0.000 2.963 392 V HA 0.536 4.656 4.120 0.000 0.000 0.306 392 V C -1.009 175.104 176.094 0.031 0.000 1.077 392 V CA -1.043 61.266 62.300 0.015 0.000 1.124 392 V CB 0.545 32.394 31.823 0.044 0.000 0.987 392 V HN 0.184 nan 8.190 nan 0.000 0.487 393 P HA 0.358 nan 4.420 nan 0.000 0.282 393 P C -0.733 176.602 177.300 0.058 0.000 1.287 393 P CA -0.556 62.560 63.100 0.027 0.000 0.792 393 P CB 1.175 32.869 31.700 -0.011 0.000 1.163 394 V N 1.964 121.919 119.914 0.067 0.000 2.368 394 V HA 0.127 4.247 4.120 0.000 0.000 0.266 394 V C 2.028 178.109 176.094 -0.021 0.000 1.045 394 V CA -0.023 62.316 62.300 0.066 0.000 0.899 394 V CB 0.412 32.302 31.823 0.111 0.000 1.006 394 V HN 0.563 nan 8.190 nan 0.000 0.470 395 R N 4.631 125.097 120.500 -0.056 0.000 2.073 395 R HA -0.024 4.316 4.340 0.000 0.000 0.234 395 R C -0.312 175.718 176.300 -0.450 0.000 1.134 395 R CA 1.696 57.654 56.100 -0.235 0.000 0.952 395 R CB 0.008 30.213 30.300 -0.159 0.000 0.850 395 R HN 0.634 nan 8.270 nan 0.000 0.433 396 Y N -1.926 118.389 120.300 0.024 0.000 2.504 396 Y HA 0.389 4.939 4.550 0.000 0.000 0.344 396 Y C -0.852 175.057 175.900 0.015 0.000 1.023 396 Y CA -0.996 57.118 58.100 0.023 0.000 1.020 396 Y CB 2.327 40.797 38.460 0.016 0.000 1.282 396 Y HN -0.136 nan 8.280 nan 0.000 0.454 397 S N 2.240 118.060 115.700 0.201 0.000 2.519 397 S HA 0.777 5.247 4.470 0.000 0.000 0.309 397 S C -1.559 173.111 174.600 0.118 0.000 1.100 397 S CA -0.478 57.795 58.200 0.122 0.000 1.059 397 S CB 0.660 63.929 63.200 0.115 0.000 1.008 397 S HN 0.415 nan 8.310 nan 0.000 0.478 398 V N 5.834 125.787 119.914 0.065 0.000 2.495 398 V HA 0.656 4.776 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 -0.787 61.536 62.300 0.038 0.000 0.871 398 V CB 1.699 33.523 31.823 0.001 0.000 0.988 398 V HN 0.864 nan 8.190 nan 0.000 0.432 399 R N 2.876 123.389 120.500 0.021 0.000 2.538 399 R HA 0.555 4.895 4.340 0.000 0.000 0.292 399 R C 0.644 176.931 176.300 -0.022 0.000 1.008 399 R CA 0.307 56.404 56.100 -0.004 0.000 0.896 399 R CB 1.585 31.885 30.300 0.000 0.000 1.187 399 R HN 1.064 nan 8.270 nan 0.000 0.440 400 G N 2.254 111.037 108.800 -0.028 0.000 2.225 400 G HA2 -0.256 3.704 3.960 0.000 0.000 0.267 400 G HA3 -0.256 3.704 3.960 0.000 0.000 0.267 400 G C 0.763 175.650 174.900 -0.022 0.000 1.024 400 G CA 0.536 45.618 45.100 -0.031 0.000 0.784 400 G HN 1.560 nan 8.290 nan 0.000 0.507 401 G N -1.762 107.028 108.800 -0.018 0.000 2.162 401 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 401 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 401 G C 0.194 175.087 174.900 -0.012 0.000 0.976 401 G CA 1.237 46.328 45.100 -0.016 0.000 0.655 401 G HN 1.094 nan 8.290 nan 0.000 0.533 402 K N -0.257 120.141 120.400 -0.002 0.000 2.316 402 K HA 0.615 4.935 4.320 0.000 0.000 0.251 402 K C 0.047 176.671 176.600 0.041 0.000 0.934 402 K CA -1.013 55.283 56.287 0.014 0.000 0.802 402 K CB 2.914 35.426 32.500 0.020 0.000 1.171 402 K HN 0.002 nan 8.250 nan 0.000 0.426 403 V N 4.621 124.566 119.914 0.052 0.000 2.479 403 V HA 0.032 4.152 4.120 0.000 0.000 0.281 403 V C 1.124 177.306 176.094 0.146 0.000 1.031 403 V CA 0.264 62.624 62.300 0.100 0.000 1.038 403 V CB 0.032 31.921 31.823 0.110 0.000 0.981 403 V HN 0.742 nan 8.190 nan 0.000 0.478 404 I N 2.150 122.826 120.570 0.177 0.000 4.139 404 I HA 0.747 4.917 4.170 0.000 0.000 0.335 404 I C 0.606 176.838 176.117 0.191 0.000 1.327 404 I CA 0.091 61.536 61.300 0.242 0.000 1.112 404 I CB 0.457 38.675 38.000 0.365 0.000 1.058 404 I HN 0.526 nan 8.210 nan 0.000 0.396 405 A N 0.993 123.911 122.820 0.164 0.000 2.594 405 A HA 0.783 5.103 4.320 0.000 0.000 0.296 405 A C -0.686 176.967 177.584 0.115 0.000 1.061 405 A CA 0.040 52.149 52.037 0.121 0.000 0.689 405 A CB 1.261 20.326 19.000 0.108 0.000 1.280 405 A HN 0.361 nan 8.150 nan 0.000 0.406 406 S N -0.080 115.648 115.700 0.046 0.000 2.537 406 S HA 0.841 5.311 4.470 0.000 0.000 0.270 406 S C -0.925 173.616 174.600 -0.099 0.000 1.142 406 S CA -0.498 57.660 58.200 -0.070 0.000 0.870 406 S CB 1.810 64.981 63.200 -0.050 0.000 1.112 406 S HN 1.078 nan 8.310 nan 0.000 0.466 407 T N 2.280 116.730 114.554 -0.174 0.000 2.840 407 T HA 0.415 4.765 4.350 0.000 0.000 0.287 407 T C -0.973 173.642 174.700 -0.142 0.000 0.991 407 T CA -0.445 61.585 62.100 -0.116 0.000 0.964 407 T CB 1.540 70.362 68.868 -0.077 0.000 0.954 407 T HN 0.726 nan 8.240 nan 0.000 0.438 408 Q N 4.052 123.796 119.800 -0.093 0.000 2.314 408 Q HA 0.296 4.636 4.340 0.000 0.000 0.257 408 Q C -2.248 173.722 176.000 -0.050 0.000 0.975 408 Q CA -1.653 54.106 55.803 -0.073 0.000 0.933 408 Q CB 0.465 29.179 28.738 -0.040 0.000 1.195 408 Q HN 0.302 nan 8.270 nan 0.000 0.426 409 P HA -0.002 nan 4.420 nan 0.000 0.268 409 P C -1.135 176.160 177.300 -0.007 0.000 1.208 409 P CA -0.019 63.068 63.100 -0.021 0.000 0.777 409 P CB 0.613 32.307 31.700 -0.009 0.000 0.875 410 A N 2.626 125.447 122.820 0.001 0.000 2.406 410 A HA 0.159 4.479 4.320 0.000 0.000 0.243 410 A C -0.136 177.463 177.584 0.024 0.000 1.082 410 A CA 0.047 52.090 52.037 0.011 0.000 0.786 410 A CB -0.068 18.941 19.000 0.015 0.000 1.029 410 A HN 0.582 nan 8.150 nan 0.000 0.495 411 Q N 0.487 120.300 119.800 0.022 0.000 2.339 411 Q HA 0.417 4.757 4.340 0.000 0.000 0.268 411 Q C -1.177 174.831 176.000 0.014 0.000 1.027 411 Q CA -0.271 55.541 55.803 0.015 0.000 0.759 411 Q CB 2.035 30.779 28.738 0.009 0.000 1.244 411 Q HN 0.700 nan 8.270 nan 0.000 0.464 412 T N 1.969 116.525 114.554 0.003 0.000 2.794 412 T HA 0.537 4.887 4.350 0.000 0.000 0.280 412 T C -0.333 174.307 174.700 -0.101 0.000 0.987 412 T CA -0.372 61.717 62.100 -0.018 0.000 0.993 412 T CB 1.329 70.210 68.868 0.022 0.000 0.939 412 T HN 0.356 nan 8.240 nan 0.000 0.449 413 T N 2.431 116.900 114.554 -0.142 0.000 2.886 413 T HA 0.611 4.961 4.350 0.000 0.000 0.292 413 T C -0.228 174.206 174.700 -0.443 0.000 1.012 413 T CA -0.767 61.144 62.100 -0.315 0.000 0.982 413 T CB 1.427 70.053 68.868 -0.402 0.000 1.018 413 T HN 0.575 nan 8.240 nan 0.000 0.451 414 V N 0.717 120.357 119.914 -0.458 0.000 2.513 414 V HA 0.659 4.779 4.120 0.000 0.000 0.299 414 V C -1.475 174.321 176.094 -0.496 0.000 1.035 414 V CA -1.075 61.014 62.300 -0.351 0.000 0.889 414 V CB 0.925 32.647 31.823 -0.168 0.000 0.988 414 V HN 0.843 nan 8.190 nan 0.000 0.440 415 Y N 5.193 125.484 120.300 -0.014 0.000 2.700 415 Y HA 0.625 5.175 4.550 0.000 0.000 0.333 415 Y C 0.440 176.334 175.900 -0.010 0.000 1.036 415 Y CA -0.485 57.608 58.100 -0.012 0.000 1.287 415 Y CB 0.552 39.007 38.460 -0.008 0.000 1.132 415 Y HN 0.586 nan 8.280 nan 0.000 0.510 416 L N 0.369 121.624 121.223 0.052 0.000 2.718 416 L HA 0.291 4.631 4.340 0.000 0.000 0.166 416 L C 1.669 178.567 176.870 0.046 0.000 1.893 416 L CA -0.679 54.182 54.840 0.036 0.000 2.845 416 L CB 0.220 42.278 42.059 -0.002 0.000 2.993 416 L HN 0.360 nan 8.230 nan 0.000 0.684 417 E N -0.395 119.820 120.200 0.025 0.000 2.265 417 E HA -0.104 4.246 4.350 0.000 0.000 0.196 417 E C -0.117 176.501 176.600 0.031 0.000 0.996 417 E CA 0.773 57.188 56.400 0.025 0.000 0.832 417 E CB 0.184 29.892 29.700 0.014 0.000 0.756 417 E HN 0.307 nan 8.360 nan 0.000 0.491 418 Q N -0.429 119.387 119.800 0.027 0.000 2.418 418 Q HA 0.352 4.692 4.340 0.000 0.000 0.282 418 Q C -2.714 173.295 176.000 0.014 0.000 1.044 418 Q CA -2.144 53.676 55.803 0.029 0.000 0.813 418 Q CB 1.951 30.695 28.738 0.010 0.000 1.428 418 Q HN -0.109 nan 8.270 nan 0.000 0.402 419 P HA 0.141 nan 4.420 nan 0.000 0.271 419 P C -0.908 176.316 177.300 -0.127 0.000 1.216 419 P CA 0.142 63.190 63.100 -0.087 0.000 0.776 419 P CB 0.675 32.374 31.700 -0.001 0.000 0.881 420 E N 1.647 121.721 120.200 -0.209 0.000 2.275 420 E HA 0.590 4.940 4.350 0.000 0.000 0.270 420 E C -1.313 175.174 176.600 -0.189 0.000 0.882 420 E CA -1.078 55.228 56.400 -0.156 0.000 0.758 420 E CB 1.357 30.982 29.700 -0.124 0.000 1.195 420 E HN 0.408 nan 8.360 nan 0.000 0.419 421 A N 5.054 127.789 122.820 -0.141 0.000 2.401 421 A HA 0.449 4.769 4.320 0.000 0.000 0.259 421 A C -0.431 177.057 177.584 -0.160 0.000 1.103 421 A CA -0.334 51.620 52.037 -0.138 0.000 0.789 421 A CB 0.311 19.258 19.000 -0.089 0.000 1.035 421 A HN 0.525 nan 8.150 nan 0.000 0.491 422 I N 3.080 123.526 120.570 -0.207 0.000 2.389 422 I HA 0.239 4.409 4.170 0.000 0.000 0.288 422 I C -0.268 175.645 176.117 -0.340 0.000 0.999 422 I CA -0.396 60.707 61.300 -0.328 0.000 1.129 422 I CB 1.628 39.337 38.000 -0.486 0.000 1.288 422 I HN 0.843 nan 8.210 nan 0.000 0.444 423 D N 4.780 125.029 120.400 -0.251 0.000 2.469 423 D HA -0.005 4.635 4.640 0.000 0.000 0.213 423 D C 0.215 176.565 176.300 0.082 0.000 1.135 423 D CA -0.367 53.599 54.000 -0.056 0.000 0.834 423 D CB -0.018 40.784 40.800 0.004 0.000 1.009 423 D HN 0.412 nan 8.370 nan 0.000 0.507 424 Y N -0.204 120.099 120.300 0.006 0.000 4.177 424 Y HA -0.280 4.270 4.550 0.000 0.000 0.227 424 Y C 0.025 175.945 175.900 0.033 0.000 1.154 424 Y CA 0.589 58.698 58.100 0.015 0.000 1.887 424 Y CB -2.309 36.156 38.460 0.009 0.000 1.594 424 Y HN 0.079 nan 8.280 nan 0.000 0.668 425 K N 0.865 121.329 120.400 0.106 0.000 2.208 425 K HA 0.651 4.971 4.320 0.000 0.000 0.247 425 K C 0.427 177.065 176.600 0.064 0.000 0.953 425 K CA -1.116 55.231 56.287 0.100 0.000 0.837 425 K CB 2.079 34.629 32.500 0.083 0.000 1.131 425 K HN 0.269 nan 8.250 nan 0.000 0.431 426 R N 0.000 120.543 120.500 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 0.055 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535