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 2d3w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLSIKDLHVS VEDKAILRGL SLDVHPGEVH AIMGPNGSGK STLSATLAGR DATA SEQUENCE EDYEVTGGTV EFKGKDLLAL SPEDRAGEGI FMAFQYPVEI PGVSNQFFLQ DATA SEQUENCE TALNAVRSYR GQETLDRFDF QDLMEEKIAL LKMPEDLLTR SVNVGFSGGE DATA SEQUENCE KKRNDILQMA VLEPELCILD ESDSXLDIDA LKVVADGVNS LRDGKRSFII DATA SEQUENCE VTHYXRILDY IKPDYVHVLY QGRIVKSGDF TLVKQLEEQG YGWLTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.093 176.300 -0.344 0.000 1.140 1 M CA 0.000 55.085 55.300 -0.358 0.000 0.988 1 M CB 0.000 32.439 32.600 -0.268 0.000 1.302 2 L N 1.892 122.979 121.223 -0.227 0.000 2.313 2 L HA 0.741 5.081 4.340 -0.000 0.000 0.283 2 L C -1.073 175.705 176.870 -0.155 0.000 1.013 2 L CA 0.127 54.926 54.840 -0.069 0.000 0.816 2 L CB 1.880 43.959 42.059 0.034 0.000 1.236 2 L HN 0.251 nan 8.230 nan 0.000 0.419 3 S N 5.961 121.606 115.700 -0.092 0.000 2.707 3 S HA 0.680 5.150 4.470 -0.000 0.000 0.303 3 S C -0.888 173.675 174.600 -0.061 0.000 1.132 3 S CA -0.538 57.605 58.200 -0.095 0.000 1.046 3 S CB 0.509 63.660 63.200 -0.081 0.000 1.004 3 S HN 0.558 nan 8.310 nan 0.000 0.483 4 I N 4.973 125.499 120.570 -0.074 0.000 2.382 4 I HA 0.415 4.584 4.170 -0.000 0.000 0.285 4 I C -0.413 175.674 176.117 -0.050 0.000 1.007 4 I CA -0.549 60.714 61.300 -0.062 0.000 1.142 4 I CB 1.608 39.556 38.000 -0.086 0.000 1.289 4 I HN 0.407 nan 8.210 nan 0.000 0.453 5 K N 5.943 126.326 120.400 -0.028 0.000 2.358 5 K HA 0.281 4.601 4.320 -0.000 0.000 0.260 5 K C -0.856 175.746 176.600 0.002 0.000 0.956 5 K CA -0.772 55.507 56.287 -0.013 0.000 0.834 5 K CB 1.230 33.729 32.500 -0.002 0.000 1.102 5 K HN 0.543 nan 8.250 nan 0.000 0.431 6 D N 2.206 122.605 120.400 -0.001 0.000 2.802 6 D HA -0.219 4.421 4.640 -0.000 0.000 0.229 6 D C -0.596 175.718 176.300 0.025 0.000 1.203 6 D CA 0.538 54.550 54.000 0.020 0.000 0.712 6 D CB -0.683 40.172 40.800 0.093 0.000 0.973 6 D HN 0.211 nan 8.370 nan 0.000 0.407 7 L N 2.169 123.348 121.223 -0.074 0.000 2.290 7 L HA 0.238 4.578 4.340 -0.000 0.000 0.284 7 L C -0.022 176.734 176.870 -0.190 0.000 1.078 7 L CA -0.079 54.725 54.840 -0.060 0.000 0.815 7 L CB 0.884 42.907 42.059 -0.059 0.000 1.162 7 L HN 0.134 nan 8.230 nan 0.000 0.435 8 H N 4.756 123.830 119.070 0.006 0.000 2.505 8 H HA 0.621 5.177 4.556 -0.000 0.000 0.338 8 H C -1.152 174.188 175.328 0.019 0.000 1.057 8 H CA -0.629 55.426 56.048 0.013 0.000 1.202 8 H CB 1.940 31.709 29.762 0.012 0.000 1.466 8 H HN 0.393 nan 8.280 nan 0.000 0.499 9 V N 2.502 122.476 119.914 0.101 0.000 2.760 9 V HA 0.271 4.391 4.120 -0.000 0.000 0.309 9 V C -0.113 176.034 176.094 0.088 0.000 1.077 9 V CA -0.713 61.643 62.300 0.094 0.000 0.910 9 V CB 2.125 34.001 31.823 0.088 0.000 1.008 9 V HN 0.722 nan 8.190 nan 0.000 0.424 10 S N 2.054 117.799 115.700 0.075 0.000 2.568 10 S HA 0.783 5.253 4.470 -0.000 0.000 0.302 10 S C 0.230 174.833 174.600 0.005 0.000 1.082 10 S CA -0.472 57.752 58.200 0.039 0.000 1.009 10 S CB 2.320 65.535 63.200 0.025 0.000 1.069 10 S HN 0.451 nan 8.310 nan 0.000 0.500 11 V N 0.849 120.739 119.914 -0.041 0.000 4.255 11 V HA 0.242 4.362 4.120 -0.000 0.000 0.186 11 V C 0.179 176.198 176.094 -0.126 0.000 1.068 11 V CA -0.057 62.157 62.300 -0.144 0.000 1.418 11 V CB -0.207 31.514 31.823 -0.171 0.000 1.876 11 V HN 0.675 nan 8.190 nan 0.000 0.469 12 E N 1.455 121.597 120.200 -0.098 0.000 2.261 12 E HA 0.160 4.510 4.350 -0.000 0.000 0.308 12 E C -0.572 175.999 176.600 -0.047 0.000 1.400 12 E CA 0.127 56.482 56.400 -0.075 0.000 1.542 12 E CB -0.524 29.137 29.700 -0.065 0.000 1.369 12 E HN 0.567 nan 8.360 nan 0.000 0.493 13 D N -0.568 119.807 120.400 -0.042 0.000 3.018 13 D HA -0.219 4.421 4.640 -0.000 0.000 0.224 13 D C 0.283 176.574 176.300 -0.015 0.000 1.185 13 D CA 1.826 55.811 54.000 -0.024 0.000 0.858 13 D CB -1.316 39.471 40.800 -0.021 0.000 1.112 13 D HN 0.463 nan 8.370 nan 0.000 0.415 14 K N -0.150 120.240 120.400 -0.017 0.000 2.206 14 K HA 0.840 5.159 4.320 -0.000 0.000 0.264 14 K C 0.106 176.711 176.600 0.007 0.000 0.967 14 K CA -0.075 56.208 56.287 -0.006 0.000 0.844 14 K CB 1.444 33.936 32.500 -0.013 0.000 1.099 14 K HN 0.383 nan 8.250 nan 0.000 0.441 15 A N 2.235 125.067 122.820 0.021 0.000 2.454 15 A HA 0.612 4.932 4.320 -0.000 0.000 0.260 15 A C 0.653 178.258 177.584 0.036 0.000 1.106 15 A CA -0.214 51.847 52.037 0.040 0.000 0.780 15 A CB -0.294 18.738 19.000 0.054 0.000 1.044 15 A HN 0.833 nan 8.150 nan 0.000 0.498 16 I N 1.534 122.129 120.570 0.043 0.000 3.650 16 I HA 0.136 4.305 4.170 -0.000 0.000 0.261 16 I C 0.100 176.230 176.117 0.022 0.000 1.154 16 I CA 0.164 61.485 61.300 0.035 0.000 1.418 16 I CB -0.029 38.001 38.000 0.050 0.000 1.539 16 I HN 0.432 nan 8.210 nan 0.000 0.449 17 L N 2.307 123.540 121.223 0.017 0.000 2.312 17 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 17 L C -0.228 176.585 176.870 -0.095 0.000 1.070 17 L CA -0.129 54.690 54.840 -0.035 0.000 0.805 17 L CB 0.989 43.023 42.059 -0.042 0.000 1.174 17 L HN 0.185 nan 8.230 nan 0.000 0.434 18 R N 2.418 122.816 120.500 -0.171 0.000 2.651 18 R HA 0.322 4.662 4.340 -0.000 0.000 0.282 18 R C 0.265 176.222 176.300 -0.572 0.000 1.565 18 R CA -0.231 55.682 56.100 -0.311 0.000 1.661 18 R CB 1.186 31.465 30.300 -0.036 0.000 1.189 18 R HN 0.930 nan 8.270 nan 0.000 0.621 19 G N 1.625 109.788 108.800 -1.062 0.000 2.291 19 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.271 19 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.271 19 G C -0.225 174.544 174.900 -0.218 0.000 1.099 19 G CA -0.342 44.427 45.100 -0.552 0.000 0.919 19 G HN 0.469 nan 8.290 nan 0.000 0.496 20 L N 0.810 121.913 121.223 -0.200 0.000 2.331 20 L HA 0.696 5.036 4.340 -0.000 0.000 0.278 20 L C 0.214 177.031 176.870 -0.089 0.000 1.106 20 L CA -0.286 54.486 54.840 -0.113 0.000 0.824 20 L CB 1.065 43.061 42.059 -0.105 0.000 1.142 20 L HN 0.172 nan 8.230 nan 0.000 0.443 21 S N 5.798 121.457 115.700 -0.069 0.000 2.500 21 S HA 0.837 5.307 4.470 -0.000 0.000 0.301 21 S C -1.166 173.384 174.600 -0.083 0.000 1.092 21 S CA -0.548 57.615 58.200 -0.061 0.000 1.030 21 S CB 1.886 65.066 63.200 -0.033 0.000 1.031 21 S HN 0.580 nan 8.310 nan 0.000 0.483 22 L N 2.516 123.678 121.223 -0.103 0.000 2.735 22 L HA 0.569 4.909 4.340 -0.000 0.000 0.258 22 L C -2.361 174.415 176.870 -0.156 0.000 0.920 22 L CA -0.244 54.504 54.840 -0.153 0.000 0.958 22 L CB 1.901 43.805 42.059 -0.257 0.000 1.499 22 L HN 0.476 nan 8.230 nan 0.000 0.441 23 D N 3.074 123.389 120.400 -0.142 0.000 2.362 23 D HA 0.775 5.415 4.640 -0.000 0.000 0.247 23 D C -1.103 175.043 176.300 -0.257 0.000 1.050 23 D CA 0.046 53.936 54.000 -0.183 0.000 0.839 23 D CB 2.629 43.379 40.800 -0.083 0.000 1.283 23 D HN 0.371 nan 8.370 nan 0.000 0.477 24 V N 2.348 122.038 119.914 -0.373 0.000 2.577 24 V HA 0.388 4.507 4.120 -0.000 0.000 0.303 24 V C -0.667 175.244 176.094 -0.305 0.000 1.042 24 V CA -0.761 61.328 62.300 -0.350 0.000 0.872 24 V CB 1.504 33.072 31.823 -0.426 0.000 0.998 24 V HN 0.552 nan 8.190 nan 0.000 0.423 25 H N 3.594 122.710 119.070 0.078 0.000 2.595 25 H HA 0.529 5.085 4.556 -0.000 0.000 0.346 25 H C -2.580 172.807 175.328 0.099 0.000 1.181 25 H CA -1.993 54.096 56.048 0.068 0.000 1.242 25 H CB 1.338 31.148 29.762 0.079 0.000 1.652 25 H HN 0.395 nan 8.280 nan 0.000 0.548 26 P HA -0.062 nan 4.420 nan 0.000 0.263 26 P C 0.799 178.196 177.300 0.162 0.000 1.175 26 P CA 2.021 65.197 63.100 0.127 0.000 0.761 26 P CB 0.382 32.135 31.700 0.089 0.000 0.794 27 G N 1.893 110.788 108.800 0.158 0.000 2.253 27 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 27 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 27 G C 0.056 175.097 174.900 0.234 0.000 0.998 27 G CA -0.161 45.047 45.100 0.179 0.000 0.621 27 G HN 0.571 nan 8.290 nan 0.000 0.524 28 E N -0.245 120.132 120.200 0.294 0.000 2.349 28 E HA 0.536 4.886 4.350 -0.000 0.000 0.265 28 E C -0.515 176.359 176.600 0.457 0.000 1.064 28 E CA -0.428 56.196 56.400 0.373 0.000 0.886 28 E CB 2.276 32.329 29.700 0.589 0.000 1.036 28 E HN 0.113 nan 8.360 nan 0.000 0.413 29 V N 3.327 123.471 119.914 0.383 0.000 2.409 29 V HA 0.168 4.288 4.120 -0.000 0.000 0.290 29 V C -0.621 175.663 176.094 0.317 0.000 1.017 29 V CA -0.541 61.987 62.300 0.380 0.000 0.841 29 V CB 0.996 32.913 31.823 0.156 0.000 1.003 29 V HN 0.616 nan 8.190 nan 0.000 0.426 30 H N 2.920 122.141 119.070 0.252 0.000 2.499 30 H HA 0.787 5.343 4.556 -0.000 0.000 0.340 30 H C -0.121 175.319 175.328 0.188 0.000 1.148 30 H CA -0.517 55.686 56.048 0.259 0.000 1.215 30 H CB 2.482 32.398 29.762 0.257 0.000 1.529 30 H HN 0.705 nan 8.280 nan 0.000 0.510 31 A N 3.417 126.411 122.820 0.289 0.000 2.365 31 A HA 0.551 4.870 4.320 -0.000 0.000 0.318 31 A C -0.856 176.850 177.584 0.202 0.000 1.091 31 A CA -0.637 51.505 52.037 0.175 0.000 0.763 31 A CB 0.980 20.032 19.000 0.087 0.000 1.248 31 A HN 0.463 nan 8.150 nan 0.000 0.442 32 I N 3.009 123.650 120.570 0.119 0.000 2.466 32 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 32 I C -0.097 176.048 176.117 0.048 0.000 1.026 32 I CA -0.193 61.165 61.300 0.098 0.000 1.078 32 I CB 1.190 39.217 38.000 0.045 0.000 1.249 32 I HN 0.942 nan 8.210 nan 0.000 0.429 33 M N 3.832 123.461 119.600 0.048 0.000 2.683 33 M HA 0.987 5.467 4.480 -0.000 0.000 0.274 33 M C -0.316 176.004 176.300 0.033 0.000 1.272 33 M CA -0.577 54.733 55.300 0.017 0.000 0.833 33 M CB 3.141 35.734 32.600 -0.012 0.000 1.708 33 M HN 0.625 nan 8.290 nan 0.000 0.463 34 G N 0.254 109.070 108.800 0.026 0.000 2.368 34 G HA2 0.360 4.320 3.960 -0.000 0.000 0.302 34 G HA3 0.360 4.320 3.960 -0.000 0.000 0.302 34 G C -3.650 171.284 174.900 0.057 0.000 1.329 34 G CA -1.000 44.133 45.100 0.054 0.000 0.935 34 G HN 0.569 nan 8.290 nan 0.000 0.590 35 P HA 0.112 nan 4.420 nan 0.000 0.272 35 P C 0.812 178.153 177.300 0.067 0.000 1.243 35 P CA -0.084 63.058 63.100 0.070 0.000 0.803 35 P CB 0.349 32.069 31.700 0.033 0.000 0.974 36 N N 0.112 118.857 118.700 0.075 0.000 2.515 36 N HA -0.041 4.699 4.740 -0.000 0.000 0.191 36 N C 1.222 176.744 175.510 0.020 0.000 1.182 36 N CA 0.886 53.966 53.050 0.049 0.000 0.879 36 N CB -0.685 37.824 38.487 0.036 0.000 0.984 36 N HN 0.488 nan 8.380 nan 0.000 0.453 37 G N 0.443 109.246 108.800 0.005 0.000 2.608 37 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.210 37 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.210 37 G C 1.294 176.184 174.900 -0.018 0.000 1.139 37 G CA 0.404 45.495 45.100 -0.016 0.000 0.812 37 G HN 0.481 nan 8.290 nan 0.000 0.529 38 S N 0.524 116.214 115.700 -0.017 0.000 2.660 38 S HA 0.306 4.776 4.470 -0.000 0.000 0.228 38 S C 1.592 176.197 174.600 0.009 0.000 0.966 38 S CA 0.623 58.820 58.200 -0.005 0.000 0.940 38 S CB -0.628 62.579 63.200 0.012 0.000 0.773 38 S HN 1.370 nan 8.310 nan 0.000 0.535 39 G N 1.746 110.554 108.800 0.014 0.000 2.334 39 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.279 39 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.279 39 G C 0.480 175.385 174.900 0.008 0.000 0.918 39 G CA 0.581 45.695 45.100 0.023 0.000 1.314 39 G HN 0.583 nan 8.290 nan 0.000 0.463 40 K N 0.522 120.926 120.400 0.006 0.000 2.097 40 K HA 0.017 4.336 4.320 -0.000 0.000 0.205 40 K C 2.771 179.355 176.600 -0.027 0.000 1.050 40 K CA 1.319 57.602 56.287 -0.006 0.000 0.938 40 K CB -0.208 32.295 32.500 0.004 0.000 0.718 40 K HN 0.392 nan 8.250 nan 0.000 0.442 41 S N 0.286 115.975 115.700 -0.018 0.000 2.383 41 S HA -0.155 4.314 4.470 -0.000 0.000 0.227 41 S C 2.114 176.674 174.600 -0.066 0.000 1.026 41 S CA 1.895 60.075 58.200 -0.034 0.000 0.981 41 S CB -0.490 62.707 63.200 -0.005 0.000 0.818 41 S HN 0.550 nan 8.310 nan 0.000 0.472 42 T N 0.477 115.019 114.554 -0.019 0.000 2.995 42 T HA 0.072 4.422 4.350 -0.000 0.000 0.269 42 T C 1.832 176.422 174.700 -0.183 0.000 1.091 42 T CA 0.814 62.878 62.100 -0.061 0.000 1.128 42 T CB -0.382 68.601 68.868 0.192 0.000 0.891 42 T HN 0.341 nan 8.240 nan 0.000 0.492 43 L N 1.968 123.122 121.223 -0.114 0.000 2.027 43 L HA -0.016 4.323 4.340 -0.000 0.000 0.206 43 L C 2.605 179.374 176.870 -0.168 0.000 1.074 43 L CA 2.523 57.289 54.840 -0.123 0.000 0.745 43 L CB -1.232 40.774 42.059 -0.088 0.000 0.898 43 L HN 0.600 nan 8.230 nan 0.000 0.433 44 S N -0.158 115.445 115.700 -0.162 0.000 2.428 44 S HA -0.019 4.451 4.470 -0.000 0.000 0.230 44 S C 2.122 176.575 174.600 -0.244 0.000 1.014 44 S CA 0.693 58.790 58.200 -0.172 0.000 0.957 44 S CB -0.418 62.706 63.200 -0.127 0.000 0.784 44 S HN 0.481 nan 8.310 nan 0.000 0.499 45 A N 1.739 124.349 122.820 -0.350 0.000 1.968 45 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 45 A C 2.350 179.594 177.584 -0.566 0.000 1.169 45 A CA 1.749 53.471 52.037 -0.524 0.000 0.638 45 A CB -1.396 17.072 19.000 -0.887 0.000 0.812 45 A HN 0.546 nan 8.150 nan 0.000 0.446 46 T N 0.473 114.717 114.554 -0.516 0.000 2.777 46 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 46 T C 1.804 176.380 174.700 -0.206 0.000 1.040 46 T CA 1.230 63.140 62.100 -0.318 0.000 1.141 46 T CB -0.308 68.439 68.868 -0.203 0.000 0.868 46 T HN 0.343 nan 8.240 nan 0.000 0.444 47 L N 0.714 121.817 121.223 -0.199 0.000 2.056 47 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 47 L C 2.962 179.720 176.870 -0.186 0.000 1.078 47 L CA 1.237 55.974 54.840 -0.171 0.000 0.749 47 L CB -0.603 41.357 42.059 -0.165 0.000 0.901 47 L HN 0.258 nan 8.230 nan 0.000 0.433 48 A N -0.595 122.104 122.820 -0.203 0.000 2.067 48 A HA 0.154 4.473 4.320 -0.000 0.000 0.217 48 A C 1.652 179.137 177.584 -0.165 0.000 1.156 48 A CA 0.994 52.913 52.037 -0.196 0.000 0.683 48 A CB -0.389 18.484 19.000 -0.211 0.000 0.808 48 A HN 0.550 nan 8.150 nan 0.000 0.455 49 G N -0.754 107.950 108.800 -0.160 0.000 2.165 49 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.226 49 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.226 49 G C -0.188 174.672 174.900 -0.067 0.000 1.035 49 G CA -0.197 44.840 45.100 -0.106 0.000 0.744 49 G HN 0.372 nan 8.290 nan 0.000 0.501 50 R N 0.500 120.947 120.500 -0.087 0.000 2.446 50 R HA 0.454 4.794 4.340 -0.000 0.000 0.314 50 R C 0.847 177.248 176.300 0.169 0.000 1.003 50 R CA 0.438 56.554 56.100 0.026 0.000 1.018 50 R CB -0.324 30.000 30.300 0.039 0.000 0.945 50 R HN 0.887 nan 8.270 nan 0.000 0.419 51 E N 2.238 122.496 120.200 0.097 0.000 1.954 51 E HA 0.010 4.360 4.350 -0.000 0.000 0.272 51 E C 0.066 176.711 176.600 0.074 0.000 1.170 51 E CA 0.330 56.777 56.400 0.078 0.000 1.101 51 E CB -0.598 29.118 29.700 0.027 0.000 1.076 51 E HN 0.592 nan 8.360 nan 0.000 0.449 52 D N -1.468 118.999 120.400 0.112 0.000 2.649 52 D HA 0.064 4.704 4.640 -0.000 0.000 0.507 52 D C -1.324 174.786 176.300 -0.316 0.000 1.091 52 D CA -0.176 53.757 54.000 -0.112 0.000 1.076 52 D CB -0.011 40.664 40.800 -0.208 0.000 1.647 52 D HN 0.435 nan 8.370 nan 0.000 0.356 53 Y N 1.658 121.945 120.300 -0.022 0.000 2.341 53 Y HA 0.435 4.984 4.550 -0.000 0.000 0.338 53 Y C 0.067 175.959 175.900 -0.013 0.000 0.965 53 Y CA -1.171 56.918 58.100 -0.018 0.000 1.108 53 Y CB 1.380 39.826 38.460 -0.024 0.000 1.180 53 Y HN -0.172 nan 8.280 nan 0.000 0.458 54 E N 3.054 123.306 120.200 0.088 0.000 2.115 54 E HA 0.462 4.812 4.350 -0.000 0.000 0.282 54 E C -1.366 175.276 176.600 0.071 0.000 0.987 54 E CA -0.570 55.865 56.400 0.059 0.000 0.797 54 E CB 0.954 30.668 29.700 0.023 0.000 1.086 54 E HN 0.492 nan 8.360 nan 0.000 0.397 55 V N 4.975 124.926 119.914 0.062 0.000 2.455 55 V HA 0.056 4.176 4.120 -0.000 0.000 0.273 55 V C 1.216 177.342 176.094 0.054 0.000 1.045 55 V CA 0.452 62.788 62.300 0.060 0.000 0.976 55 V CB 1.060 32.910 31.823 0.044 0.000 0.993 55 V HN 0.945 nan 8.190 nan 0.000 0.475 56 T N 0.667 115.266 114.554 0.074 0.000 2.990 56 T HA 0.465 4.815 4.350 -0.000 0.000 0.250 56 T C 0.632 175.352 174.700 0.034 0.000 1.041 56 T CA 0.407 62.535 62.100 0.048 0.000 1.010 56 T CB 0.685 69.580 68.868 0.045 0.000 1.003 56 T HN 0.986 nan 8.240 nan 0.000 0.499 57 G N -1.191 107.663 108.800 0.091 0.000 2.601 57 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 57 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 57 G C -0.232 174.755 174.900 0.144 0.000 1.456 57 G CA 0.002 45.150 45.100 0.081 0.000 0.804 57 G HN 1.044 nan 8.290 nan 0.000 0.499 58 G N -1.525 107.340 108.800 0.109 0.000 2.549 58 G HA2 0.493 4.453 3.960 -0.000 0.000 0.404 58 G HA3 0.493 4.453 3.960 -0.000 0.000 0.404 58 G C -0.267 174.658 174.900 0.042 0.000 1.292 58 G CA 0.580 45.731 45.100 0.084 0.000 0.935 58 G HN 2.182 nan 8.290 nan 0.000 0.512 59 T N -1.826 112.742 114.554 0.024 0.000 2.932 59 T HA 0.615 4.965 4.350 -0.000 0.000 0.318 59 T C -1.389 173.311 174.700 0.001 0.000 1.265 59 T CA 0.278 62.386 62.100 0.013 0.000 1.036 59 T CB 1.782 70.657 68.868 0.012 0.000 1.209 59 T HN 1.636 nan 8.240 nan 0.000 0.484 60 V N 2.638 122.553 119.914 0.002 0.000 2.447 60 V HA 0.825 4.945 4.120 -0.000 0.000 0.292 60 V C 0.054 176.160 176.094 0.020 0.000 1.021 60 V CA -0.569 61.730 62.300 -0.002 0.000 0.850 60 V CB 1.025 32.840 31.823 -0.014 0.000 1.005 60 V HN 1.124 nan 8.190 nan 0.000 0.426 61 E N 3.730 123.946 120.200 0.026 0.000 2.222 61 E HA 0.790 5.140 4.350 -0.000 0.000 0.267 61 E C -1.565 175.094 176.600 0.097 0.000 0.884 61 E CA -0.679 55.750 56.400 0.047 0.000 0.764 61 E CB 2.443 32.149 29.700 0.010 0.000 1.169 61 E HN 0.685 nan 8.360 nan 0.000 0.413 62 F N 2.286 122.209 119.950 -0.045 0.000 2.477 62 F HA 0.429 4.956 4.527 -0.000 0.000 0.335 62 F C 0.776 176.558 175.800 -0.032 0.000 1.130 62 F CA -0.617 57.353 58.000 -0.051 0.000 0.948 62 F CB 1.620 40.591 39.000 -0.049 0.000 1.154 62 F HN 0.663 nan 8.300 nan 0.000 0.439 63 K N 4.516 124.532 120.400 -0.639 0.000 2.975 63 K HA -0.246 4.074 4.320 -0.000 0.000 0.257 63 K C 0.859 177.357 176.600 -0.170 0.000 1.005 63 K CA 0.942 56.961 56.287 -0.447 0.000 0.738 63 K CB -1.620 30.581 32.500 -0.497 0.000 1.236 63 K HN 1.315 nan 8.250 nan 0.000 0.483 64 G N -0.446 108.289 108.800 -0.109 0.000 2.176 64 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.253 64 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.253 64 G C -0.044 174.856 174.900 0.000 0.000 0.979 64 G CA 0.746 45.821 45.100 -0.042 0.000 0.641 64 G HN 0.352 nan 8.290 nan 0.000 0.530 65 K N 0.385 120.806 120.400 0.034 0.000 2.123 65 K HA 0.477 4.797 4.320 -0.000 0.000 0.248 65 K C -0.803 175.834 176.600 0.063 0.000 0.969 65 K CA -0.741 55.580 56.287 0.057 0.000 0.882 65 K CB 1.272 33.825 32.500 0.089 0.000 1.080 65 K HN 0.076 nan 8.250 nan 0.000 0.441 66 D N 2.550 122.979 120.400 0.048 0.000 2.359 66 D HA -0.020 4.620 4.640 -0.000 0.000 0.250 66 D C 0.583 176.910 176.300 0.044 0.000 1.264 66 D CA -0.152 53.871 54.000 0.039 0.000 0.911 66 D CB 0.595 41.411 40.800 0.027 0.000 1.056 66 D HN 0.401 nan 8.370 nan 0.000 0.499 67 L N 4.488 125.740 121.223 0.048 0.000 2.131 67 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 67 L C 1.926 178.794 176.870 -0.003 0.000 1.092 67 L CA 1.310 56.166 54.840 0.027 0.000 0.759 67 L CB -0.099 41.970 42.059 0.017 0.000 0.903 67 L HN 0.564 nan 8.230 nan 0.000 0.435 68 L N -0.598 120.625 121.223 -0.000 0.000 2.275 68 L HA -0.095 4.244 4.340 -0.000 0.000 0.215 68 L C 2.058 178.929 176.870 0.002 0.000 1.119 68 L CA 0.804 55.641 54.840 -0.005 0.000 0.790 68 L CB -0.832 41.228 42.059 0.002 0.000 0.919 68 L HN 0.358 nan 8.230 nan 0.000 0.443 69 A N -0.200 122.626 122.820 0.010 0.000 2.411 69 A HA 0.374 4.694 4.320 -0.000 0.000 0.251 69 A C 0.564 178.158 177.584 0.018 0.000 1.317 69 A CA -0.004 52.042 52.037 0.015 0.000 0.904 69 A CB -0.176 18.836 19.000 0.021 0.000 0.993 69 A HN 0.244 nan 8.150 nan 0.000 0.504 70 L N 0.596 121.823 121.223 0.007 0.000 2.362 70 L HA 0.373 4.713 4.340 -0.000 0.000 0.271 70 L C 0.393 177.252 176.870 -0.019 0.000 1.002 70 L CA -0.817 54.026 54.840 0.005 0.000 0.818 70 L CB 2.323 44.384 42.059 0.004 0.000 1.298 70 L HN 0.323 nan 8.230 nan 0.000 0.420 71 S N 1.352 117.043 115.700 -0.015 0.000 2.576 71 S HA 0.224 4.694 4.470 -0.000 0.000 0.276 71 S C -1.992 172.570 174.600 -0.064 0.000 1.339 71 S CA -0.995 57.187 58.200 -0.030 0.000 1.039 71 S CB 1.068 64.258 63.200 -0.017 0.000 0.902 71 S HN 0.415 nan 8.310 nan 0.000 0.516 72 P HA -0.247 nan 4.420 nan 0.000 0.219 72 P C 1.522 178.758 177.300 -0.107 0.000 1.161 72 P CA 1.763 64.809 63.100 -0.090 0.000 0.909 72 P CB -0.026 31.628 31.700 -0.077 0.000 0.793 73 E N -0.745 119.396 120.200 -0.099 0.000 2.150 73 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 73 E C 1.405 177.888 176.600 -0.195 0.000 0.985 73 E CA 1.268 57.599 56.400 -0.115 0.000 0.814 73 E CB -1.331 28.317 29.700 -0.087 0.000 0.752 73 E HN 0.323 nan 8.360 nan 0.000 0.466 74 D N 0.829 121.111 120.400 -0.196 0.000 2.277 74 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 74 D C 2.005 178.023 176.300 -0.470 0.000 0.962 74 D CA 0.505 54.278 54.000 -0.378 0.000 0.865 74 D CB -0.123 40.638 40.800 -0.064 0.000 0.939 74 D HN 0.082 nan 8.370 nan 0.000 0.510 75 R N 0.702 121.043 120.500 -0.266 0.000 2.066 75 R HA 0.037 4.376 4.340 -0.000 0.000 0.232 75 R C 2.232 178.367 176.300 -0.276 0.000 1.131 75 R CA 1.297 57.246 56.100 -0.252 0.000 0.955 75 R CB -0.326 29.853 30.300 -0.203 0.000 0.851 75 R HN 0.079 nan 8.270 nan 0.000 0.432 76 A N 0.198 122.898 122.820 -0.200 0.000 1.940 76 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 76 A C 2.328 179.785 177.584 -0.212 0.000 1.176 76 A CA 1.814 53.796 52.037 -0.092 0.000 0.631 76 A CB -1.257 17.771 19.000 0.047 0.000 0.814 76 A HN 0.492 nan 8.150 nan 0.000 0.446 77 G N -0.689 107.844 108.800 -0.445 0.000 2.422 77 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.218 77 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.218 77 G C 1.283 175.956 174.900 -0.378 0.000 1.146 77 G CA 0.861 45.554 45.100 -0.678 0.000 0.769 77 G HN 0.512 nan 8.290 nan 0.000 0.547 78 E N 0.263 120.272 120.200 -0.318 0.000 2.511 78 E HA 0.122 4.472 4.350 -0.000 0.000 0.196 78 E C 1.803 178.467 176.600 0.108 0.000 1.066 78 E CA 0.636 57.064 56.400 0.046 0.000 0.871 78 E CB 0.094 29.853 29.700 0.098 0.000 0.863 78 E HN 0.498 nan 8.360 nan 0.000 0.520 79 G N 0.953 109.721 108.800 -0.053 0.000 2.168 79 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.197 79 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.197 79 G C 0.162 174.952 174.900 -0.183 0.000 0.997 79 G CA -0.399 44.692 45.100 -0.014 0.000 0.658 79 G HN 0.152 nan 8.290 nan 0.000 0.513 80 I N 1.042 121.392 120.570 -0.366 0.000 2.304 80 I HA 0.664 4.834 4.170 -0.000 0.000 0.291 80 I C -0.472 175.595 176.117 -0.084 0.000 1.018 80 I CA -0.638 60.428 61.300 -0.391 0.000 1.260 80 I CB 0.822 38.480 38.000 -0.569 0.000 1.390 80 I HN 0.085 nan 8.210 nan 0.000 0.475 81 F N 7.899 127.727 119.950 -0.203 0.000 2.588 81 F HA 0.630 5.157 4.527 -0.000 0.000 0.310 81 F C -0.894 174.853 175.800 -0.088 0.000 1.082 81 F CA -0.858 57.070 58.000 -0.120 0.000 0.929 81 F CB 2.036 40.991 39.000 -0.075 0.000 1.254 81 F HN 0.346 nan 8.300 nan 0.000 0.455 82 M N 4.521 123.474 119.600 -1.078 0.000 2.326 82 M HA 0.691 5.171 4.480 -0.000 0.000 0.292 82 M C -1.045 174.515 176.300 -1.233 0.000 1.081 82 M CA -0.722 54.092 55.300 -0.810 0.000 0.919 82 M CB 1.861 34.201 32.600 -0.433 0.000 1.634 82 M HN 0.839 nan 8.290 nan 0.000 0.451 83 A N 3.622 126.005 122.820 -0.728 0.000 2.555 83 A HA 0.388 4.708 4.320 -0.000 0.000 0.233 83 A C -0.763 176.568 177.584 -0.422 0.000 1.060 83 A CA 0.332 52.048 52.037 -0.535 0.000 0.759 83 A CB -0.320 18.515 19.000 -0.276 0.000 0.995 83 A HN 0.745 nan 8.150 nan 0.000 0.506 84 F N -0.813 118.979 119.950 -0.263 0.000 2.579 84 F HA 0.672 5.199 4.527 -0.000 0.000 0.324 84 F C -0.082 175.547 175.800 -0.285 0.000 1.058 84 F CA -1.360 56.492 58.000 -0.246 0.000 0.944 84 F CB 1.181 40.057 39.000 -0.206 0.000 1.245 84 F HN 0.396 nan 8.300 nan 0.000 0.477 85 Q N 1.612 121.416 119.800 0.006 0.000 2.261 85 Q HA 0.270 4.610 4.340 -0.000 0.000 0.252 85 Q C -1.144 174.873 176.000 0.028 0.000 0.915 85 Q CA -0.425 55.345 55.803 -0.054 0.000 0.915 85 Q CB 1.367 30.104 28.738 -0.001 0.000 1.204 85 Q HN 0.809 nan 8.270 nan 0.000 0.421 86 Y N 2.403 122.791 120.300 0.146 0.000 2.457 86 Y HA 0.062 4.612 4.550 -0.000 0.000 0.341 86 Y C -1.246 174.646 175.900 -0.014 0.000 1.240 86 Y CA -1.078 57.098 58.100 0.127 0.000 1.437 86 Y CB -0.118 38.424 38.460 0.136 0.000 1.328 86 Y HN 0.496 nan 8.280 nan 0.000 0.588 87 P HA 0.012 nan 4.420 nan 0.000 0.271 87 P C -0.782 176.509 177.300 -0.016 0.000 1.244 87 P CA -0.436 62.576 63.100 -0.146 0.000 0.793 87 P CB 0.324 31.712 31.700 -0.519 0.000 0.984 88 V N 0.281 120.184 119.914 -0.018 0.000 3.178 88 V HA -0.077 4.043 4.120 -0.000 0.000 0.306 88 V C 0.650 176.775 176.094 0.052 0.000 1.107 88 V CA 0.361 62.675 62.300 0.023 0.000 1.195 88 V CB -0.464 31.368 31.823 0.015 0.000 0.993 88 V HN 0.510 nan 8.190 nan 0.000 0.493 89 E N 3.203 123.442 120.200 0.064 0.000 2.316 89 E HA 0.489 4.838 4.350 -0.000 0.000 0.275 89 E C -0.257 176.391 176.600 0.079 0.000 1.029 89 E CA 0.005 56.454 56.400 0.082 0.000 0.871 89 E CB 0.574 30.312 29.700 0.064 0.000 1.022 89 E HN 0.568 nan 8.360 nan 0.000 0.418 90 I N -0.252 120.381 120.570 0.105 0.000 2.509 90 I HA 0.530 4.699 4.170 -0.000 0.000 0.293 90 I C -2.313 173.837 176.117 0.055 0.000 1.020 90 I CA -2.984 58.366 61.300 0.083 0.000 1.088 90 I CB 1.840 39.908 38.000 0.114 0.000 1.267 90 I HN 0.293 nan 8.210 nan 0.000 0.430 91 P HA 0.051 nan 4.420 nan 0.000 0.261 91 P C 0.877 178.171 177.300 -0.010 0.000 1.183 91 P CA 1.040 64.146 63.100 0.010 0.000 0.761 91 P CB 0.908 32.611 31.700 0.005 0.000 0.785 92 G N 1.839 110.630 108.800 -0.015 0.000 2.212 92 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.266 92 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.266 92 G C -0.015 174.844 174.900 -0.069 0.000 0.978 92 G CA 0.159 45.236 45.100 -0.039 0.000 0.632 92 G HN 0.606 nan 8.290 nan 0.000 0.537 93 V N 1.071 120.951 119.914 -0.056 0.000 2.435 93 V HA 0.742 4.862 4.120 -0.000 0.000 0.290 93 V C 0.607 176.702 176.094 0.002 0.000 1.030 93 V CA 0.050 62.287 62.300 -0.105 0.000 0.881 93 V CB 1.689 33.417 31.823 -0.159 0.000 0.983 93 V HN 0.660 nan 8.190 nan 0.000 0.445 94 S N 3.369 119.065 115.700 -0.008 0.000 2.654 94 S HA 0.302 4.772 4.470 -0.000 0.000 0.283 94 S C 1.035 175.698 174.600 0.105 0.000 1.180 94 S CA -0.654 57.574 58.200 0.045 0.000 1.021 94 S CB 1.140 64.352 63.200 0.020 0.000 1.018 94 S HN 0.696 nan 8.310 nan 0.000 0.532 95 N N 2.055 120.792 118.700 0.062 0.000 2.205 95 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 95 N C 1.673 177.195 175.510 0.021 0.000 1.015 95 N CA 1.269 54.323 53.050 0.008 0.000 0.862 95 N CB -0.582 37.550 38.487 -0.592 0.000 0.986 95 N HN 0.835 nan 8.380 nan 0.000 0.429 96 Q N -0.174 119.641 119.800 0.025 0.000 2.173 96 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 96 Q C 1.836 177.873 176.000 0.062 0.000 0.989 96 Q CA 1.349 57.230 55.803 0.131 0.000 0.872 96 Q CB -0.294 28.542 28.738 0.163 0.000 0.909 96 Q HN 0.362 nan 8.270 nan 0.000 0.420 97 F N 0.172 120.010 119.950 -0.187 0.000 2.161 97 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 97 F C 1.229 176.751 175.800 -0.462 0.000 1.089 97 F CA 1.406 59.164 58.000 -0.404 0.000 1.282 97 F CB -0.318 38.322 39.000 -0.599 0.000 1.010 97 F HN 0.107 nan 8.300 nan 0.000 0.485 98 F N -0.439 119.427 119.950 -0.140 0.000 2.234 98 F HA -0.039 4.488 4.527 -0.000 0.000 0.296 98 F C 2.409 178.150 175.800 -0.099 0.000 1.089 98 F CA 0.804 58.697 58.000 -0.179 0.000 1.343 98 F CB -0.990 38.092 39.000 0.136 0.000 1.040 98 F HN -0.039 nan 8.300 nan 0.000 0.498 99 L N 0.084 121.450 121.223 0.238 0.000 2.046 99 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 99 L C 2.626 179.358 176.870 -0.231 0.000 1.077 99 L CA 1.553 56.551 54.840 0.263 0.000 0.747 99 L CB -0.475 41.854 42.059 0.450 0.000 0.896 99 L HN 0.263 nan 8.230 nan 0.000 0.432 100 Q N -0.777 118.526 119.800 -0.828 0.000 2.096 100 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 100 Q C 1.818 177.392 176.000 -0.710 0.000 0.982 100 Q CA 2.470 57.375 55.803 -1.497 0.000 0.850 100 Q CB -0.029 27.797 28.738 -1.519 0.000 0.901 100 Q HN 0.501 nan 8.270 nan 0.000 0.422 101 T N 0.772 114.960 114.554 -0.609 0.000 2.746 101 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 101 T C 1.872 176.421 174.700 -0.252 0.000 1.039 101 T CA 1.313 63.144 62.100 -0.449 0.000 1.142 101 T CB -0.421 68.147 68.868 -0.500 0.000 0.866 101 T HN 0.474 nan 8.240 nan 0.000 0.444 102 A N 1.366 124.077 122.820 -0.182 0.000 1.902 102 A HA -0.013 4.306 4.320 -0.000 0.000 0.217 102 A C 2.265 179.800 177.584 -0.081 0.000 1.181 102 A CA 1.338 53.308 52.037 -0.112 0.000 0.623 102 A CB -0.824 18.159 19.000 -0.030 0.000 0.818 102 A HN 0.398 nan 8.150 nan 0.000 0.443 103 L N 0.534 121.710 121.223 -0.078 0.000 2.017 103 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 103 L C 1.823 178.667 176.870 -0.043 0.000 1.073 103 L CA 2.454 57.275 54.840 -0.031 0.000 0.745 103 L CB -0.916 41.179 42.059 0.059 0.000 0.894 103 L HN 0.489 nan 8.230 nan 0.000 0.432 104 N N -0.767 117.875 118.700 -0.096 0.000 2.223 104 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 104 N C 1.785 177.269 175.510 -0.042 0.000 1.016 104 N CA 0.894 53.902 53.050 -0.070 0.000 0.863 104 N CB -0.194 38.224 38.487 -0.115 0.000 0.983 104 N HN 0.529 nan 8.380 nan 0.000 0.429 105 A N 0.516 123.301 122.820 -0.058 0.000 1.930 105 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 105 A C 2.315 179.913 177.584 0.023 0.000 1.175 105 A CA 0.938 52.961 52.037 -0.024 0.000 0.627 105 A CB -0.511 18.458 19.000 -0.052 0.000 0.815 105 A HN 0.090 nan 8.150 nan 0.000 0.443 106 V N 0.048 119.961 119.914 -0.002 0.000 2.453 106 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 106 V C 2.611 178.755 176.094 0.083 0.000 1.048 106 V CA 2.034 64.344 62.300 0.016 0.000 1.049 106 V CB -0.764 31.034 31.823 -0.041 0.000 0.672 106 V HN 0.516 nan 8.190 nan 0.000 0.457 107 R N -0.471 120.060 120.500 0.052 0.000 2.073 107 R HA -0.070 4.269 4.340 -0.000 0.000 0.229 107 R C 2.625 178.964 176.300 0.066 0.000 1.120 107 R CA 1.415 57.550 56.100 0.058 0.000 0.967 107 R CB -0.487 29.835 30.300 0.037 0.000 0.862 107 R HN 0.384 nan 8.270 nan 0.000 0.436 108 S N 0.539 116.274 115.700 0.058 0.000 2.359 108 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 108 S C 1.649 176.286 174.600 0.062 0.000 1.035 108 S CA 1.360 59.588 58.200 0.046 0.000 1.018 108 S CB -0.375 62.847 63.200 0.036 0.000 0.876 108 S HN 0.390 nan 8.310 nan 0.000 0.448 109 Y N 1.981 122.274 120.300 -0.010 0.000 2.256 109 Y HA -0.128 4.421 4.550 -0.000 0.000 0.288 109 Y C 2.060 177.961 175.900 0.002 0.000 1.155 109 Y CA 1.530 59.627 58.100 -0.005 0.000 1.203 109 Y CB -0.033 38.424 38.460 -0.006 0.000 0.980 109 Y HN 0.098 nan 8.280 nan 0.000 0.530 110 R N -0.250 120.344 120.500 0.157 0.000 2.313 110 R HA 0.154 4.493 4.340 -0.000 0.000 0.199 110 R C 1.291 177.595 176.300 0.005 0.000 0.958 110 R CA 0.589 56.742 56.100 0.088 0.000 1.047 110 R CB -0.143 30.230 30.300 0.120 0.000 0.955 110 R HN 0.491 nan 8.270 nan 0.000 0.481 111 G N 1.286 110.075 108.800 -0.018 0.000 2.176 111 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 111 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 111 G C -0.147 174.752 174.900 -0.001 0.000 1.024 111 G CA 0.126 45.211 45.100 -0.025 0.000 0.755 111 G HN 0.364 nan 8.290 nan 0.000 0.507 112 Q N -0.257 119.552 119.800 0.016 0.000 2.195 112 Q HA 0.503 4.843 4.340 -0.000 0.000 0.250 112 Q C 0.383 176.395 176.000 0.020 0.000 0.988 112 Q CA -0.622 55.194 55.803 0.020 0.000 0.911 112 Q CB 0.902 29.659 28.738 0.031 0.000 1.258 112 Q HN 0.686 nan 8.270 nan 0.000 0.475 113 E N 0.168 120.381 120.200 0.022 0.000 2.324 113 E HA 0.139 4.489 4.350 -0.000 0.000 0.271 113 E C -0.442 176.175 176.600 0.027 0.000 1.028 113 E CA -0.452 55.962 56.400 0.023 0.000 0.890 113 E CB 0.329 30.044 29.700 0.026 0.000 1.004 113 E HN 0.484 nan 8.360 nan 0.000 0.431 114 T N 1.607 116.174 114.554 0.020 0.000 2.813 114 T HA 0.307 4.657 4.350 -0.000 0.000 0.297 114 T C 0.421 175.140 174.700 0.031 0.000 1.036 114 T CA -0.790 61.319 62.100 0.017 0.000 1.044 114 T CB 0.535 69.400 68.868 -0.005 0.000 0.993 114 T HN 0.415 nan 8.240 nan 0.000 0.535 115 L N 1.452 122.700 121.223 0.041 0.000 2.352 115 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 115 L C 0.332 177.228 176.870 0.043 0.000 1.034 115 L CA -1.163 53.722 54.840 0.074 0.000 0.806 115 L CB 1.298 43.449 42.059 0.154 0.000 1.244 115 L HN 0.908 nan 8.230 nan 0.000 0.447 116 D N -0.836 119.598 120.400 0.056 0.000 2.440 116 D HA 0.215 4.855 4.640 -0.000 0.000 0.258 116 D C 0.935 177.187 176.300 -0.081 0.000 1.092 116 D CA -0.836 53.156 54.000 -0.014 0.000 1.016 116 D CB 0.916 41.736 40.800 0.035 0.000 1.141 116 D HN 0.371 nan 8.370 nan 0.000 0.552 117 R N -0.539 119.771 120.500 -0.318 0.000 2.140 117 R HA -0.227 4.113 4.340 -0.000 0.000 0.250 117 R C 1.370 177.460 176.300 -0.350 0.000 1.150 117 R CA 1.792 57.627 56.100 -0.441 0.000 0.966 117 R CB -0.414 29.384 30.300 -0.837 0.000 0.869 117 R HN 0.584 nan 8.270 nan 0.000 0.445 118 F N 0.375 120.386 119.950 0.102 0.000 2.149 118 F HA 0.021 4.548 4.527 -0.000 0.000 0.294 118 F C 2.124 177.964 175.800 0.067 0.000 1.095 118 F CA 0.895 58.938 58.000 0.073 0.000 1.276 118 F CB -0.860 38.167 39.000 0.045 0.000 1.023 118 F HN 0.005 nan 8.300 nan 0.000 0.480 119 D N -0.040 120.501 120.400 0.236 0.000 2.123 119 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 119 D C 1.993 178.358 176.300 0.108 0.000 0.992 119 D CA 1.278 55.368 54.000 0.150 0.000 0.833 119 D CB -0.499 40.381 40.800 0.134 0.000 0.954 119 D HN 0.171 nan 8.370 nan 0.000 0.455 120 F N 1.131 121.089 119.950 0.015 0.000 2.134 120 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 120 F C 2.311 178.119 175.800 0.013 0.000 1.097 120 F CA 1.271 59.270 58.000 -0.001 0.000 1.264 120 F CB -0.368 38.613 39.000 -0.032 0.000 1.001 120 F HN -0.150 nan 8.300 nan 0.000 0.479 121 Q N 0.796 120.599 119.800 0.006 0.000 2.096 121 Q HA -0.225 4.114 4.340 -0.000 0.000 0.204 121 Q C 1.740 177.673 176.000 -0.112 0.000 0.982 121 Q CA 2.374 58.151 55.803 -0.043 0.000 0.850 121 Q CB -0.631 28.166 28.738 0.098 0.000 0.901 121 Q HN 0.414 nan 8.270 nan 0.000 0.422 122 D N -0.361 120.006 120.400 -0.055 0.000 2.078 122 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 122 D C 1.804 178.032 176.300 -0.121 0.000 0.990 122 D CA 1.370 55.339 54.000 -0.053 0.000 0.827 122 D CB -0.490 40.307 40.800 -0.005 0.000 0.975 122 D HN 0.327 nan 8.370 nan 0.000 0.451 123 L N 0.466 121.586 121.223 -0.172 0.000 2.079 123 L HA -0.128 4.211 4.340 -0.000 0.000 0.210 123 L C 2.196 178.907 176.870 -0.265 0.000 1.081 123 L CA 1.633 56.357 54.840 -0.193 0.000 0.752 123 L CB -0.547 41.401 42.059 -0.186 0.000 0.896 123 L HN 0.062 nan 8.230 nan 0.000 0.433 124 M N -1.208 118.118 119.600 -0.455 0.000 2.159 124 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 124 M C 2.038 178.231 176.300 -0.178 0.000 1.063 124 M CA 1.671 56.743 55.300 -0.380 0.000 1.110 124 M CB -0.179 32.113 32.600 -0.515 0.000 1.374 124 M HN 0.338 nan 8.290 nan 0.000 0.411 125 E N 0.270 120.384 120.200 -0.143 0.000 2.051 125 E HA -0.284 4.065 4.350 -0.000 0.000 0.192 125 E C 1.758 178.322 176.600 -0.060 0.000 0.991 125 E CA 1.758 58.113 56.400 -0.075 0.000 0.799 125 E CB -0.581 29.087 29.700 -0.053 0.000 0.748 125 E HN 0.696 nan 8.360 nan 0.000 0.449 126 E N 0.995 121.155 120.200 -0.067 0.000 2.085 126 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 126 E C 1.849 178.426 176.600 -0.038 0.000 0.994 126 E CA 1.180 57.553 56.400 -0.045 0.000 0.801 126 E CB 0.196 29.870 29.700 -0.044 0.000 0.743 126 E HN -0.050 nan 8.360 nan 0.000 0.453 127 K N 0.483 120.852 120.400 -0.052 0.000 2.097 127 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 127 K C 2.219 178.809 176.600 -0.017 0.000 1.050 127 K CA 0.912 57.181 56.287 -0.030 0.000 0.938 127 K CB -0.352 32.127 32.500 -0.034 0.000 0.718 127 K HN 0.366 nan 8.250 nan 0.000 0.442 128 I N 0.935 121.490 120.570 -0.025 0.000 2.252 128 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 128 I C 2.414 178.526 176.117 -0.008 0.000 1.102 128 I CA 1.063 62.356 61.300 -0.012 0.000 1.385 128 I CB -0.437 37.553 38.000 -0.017 0.000 1.064 128 I HN 0.033 nan 8.210 nan 0.000 0.414 129 A N 1.389 124.201 122.820 -0.014 0.000 1.858 129 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 129 A C 2.263 179.844 177.584 -0.004 0.000 1.190 129 A CA 1.339 53.370 52.037 -0.009 0.000 0.617 129 A CB -0.904 18.089 19.000 -0.012 0.000 0.827 129 A HN 0.386 nan 8.150 nan 0.000 0.443 130 L N -0.855 120.365 121.223 -0.004 0.000 2.191 130 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 130 L C 1.981 178.855 176.870 0.007 0.000 1.103 130 L CA 0.736 55.577 54.840 0.002 0.000 0.769 130 L CB -0.499 41.562 42.059 0.003 0.000 0.908 130 L HN 0.326 nan 8.230 nan 0.000 0.438 131 L N -0.891 120.337 121.223 0.008 0.000 2.592 131 L HA 0.072 4.412 4.340 -0.000 0.000 0.227 131 L C 0.475 177.352 176.870 0.010 0.000 1.127 131 L CA -0.162 54.686 54.840 0.013 0.000 0.884 131 L CB 0.000 42.071 42.059 0.020 0.000 1.065 131 L HN 0.107 nan 8.230 nan 0.000 0.457 132 K N 1.415 121.818 120.400 0.005 0.000 3.419 132 K HA -0.158 4.162 4.320 -0.000 0.000 0.272 132 K C -0.390 176.213 176.600 0.005 0.000 0.973 132 K CA 1.100 57.389 56.287 0.003 0.000 0.749 132 K CB -1.087 31.415 32.500 0.003 0.000 1.403 132 K HN 0.348 nan 8.250 nan 0.000 0.456 133 M N -0.187 119.416 119.600 0.005 0.000 2.821 133 M HA 0.366 4.846 4.480 -0.000 0.000 0.304 133 M C -2.078 174.221 176.300 -0.001 0.000 1.233 133 M CA -2.189 53.115 55.300 0.007 0.000 0.851 133 M CB 1.302 33.911 32.600 0.015 0.000 1.723 133 M HN -0.201 nan 8.290 nan 0.000 0.493 134 P HA 0.046 nan 4.420 nan 0.000 0.267 134 P C -0.228 177.065 177.300 -0.011 0.000 1.209 134 P CA 0.339 63.430 63.100 -0.015 0.000 0.763 134 P CB 0.341 32.024 31.700 -0.028 0.000 0.816 135 E N 1.913 122.106 120.200 -0.012 0.000 2.219 135 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 135 E C 0.423 177.018 176.600 -0.008 0.000 0.998 135 E CA 1.245 57.639 56.400 -0.010 0.000 0.818 135 E CB -0.035 29.659 29.700 -0.010 0.000 0.741 135 E HN 0.618 nan 8.360 nan 0.000 0.477 136 D N 0.069 120.462 120.400 -0.011 0.000 2.738 136 D HA -0.013 4.627 4.640 -0.000 0.000 0.246 136 D C 1.264 177.557 176.300 -0.011 0.000 1.270 136 D CA -0.238 53.756 54.000 -0.010 0.000 0.833 136 D CB 0.138 40.931 40.800 -0.013 0.000 1.040 136 D HN 0.022 nan 8.370 nan 0.000 0.487 137 L N 0.192 121.413 121.223 -0.004 0.000 2.013 137 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 137 L C 1.688 178.557 176.870 -0.002 0.000 1.073 137 L CA 1.584 56.426 54.840 0.004 0.000 0.753 137 L CB -0.303 41.770 42.059 0.024 0.000 0.890 137 L HN 0.142 nan 8.230 nan 0.000 0.432 138 L N -0.856 120.358 121.223 -0.015 0.000 2.456 138 L HA -0.048 4.292 4.340 -0.000 0.000 0.224 138 L C 2.121 178.956 176.870 -0.059 0.000 1.148 138 L CA 1.787 56.586 54.840 -0.069 0.000 0.825 138 L CB -2.240 39.784 42.059 -0.059 0.000 0.937 138 L HN 0.616 nan 8.230 nan 0.000 0.450 139 T N -3.364 111.175 114.554 -0.024 0.000 3.028 139 T HA 0.096 4.446 4.350 -0.000 0.000 0.250 139 T C 1.051 175.746 174.700 -0.008 0.000 0.979 139 T CA -0.540 61.552 62.100 -0.013 0.000 1.004 139 T CB 0.176 69.041 68.868 -0.005 0.000 1.120 139 T HN 0.287 nan 8.240 nan 0.000 0.482 140 R N 1.446 121.938 120.500 -0.013 0.000 2.827 140 R HA 0.579 4.919 4.340 -0.000 0.000 0.269 140 R C -0.270 176.024 176.300 -0.010 0.000 1.048 140 R CA -0.312 55.778 56.100 -0.017 0.000 1.173 140 R CB 0.246 30.526 30.300 -0.033 0.000 1.070 140 R HN 0.130 nan 8.270 nan 0.000 0.498 141 S N 0.292 115.985 115.700 -0.013 0.000 2.566 141 S HA 0.570 5.040 4.470 -0.000 0.000 0.298 141 S C -1.241 173.348 174.600 -0.018 0.000 1.083 141 S CA -0.801 57.399 58.200 0.000 0.000 0.978 141 S CB 1.846 65.052 63.200 0.011 0.000 1.073 141 S HN 0.464 nan 8.310 nan 0.000 0.491 142 V N 3.644 123.559 119.914 0.001 0.000 3.141 142 V HA 0.567 4.686 4.120 -0.000 0.000 0.312 142 V C -0.457 175.679 176.094 0.071 0.000 1.157 142 V CA -1.115 61.175 62.300 -0.015 0.000 1.041 142 V CB 2.105 33.899 31.823 -0.048 0.000 1.071 142 V HN 1.023 nan 8.190 nan 0.000 0.441 143 N N 2.026 120.812 118.700 0.143 0.000 2.508 143 N HA 0.073 4.813 4.740 -0.000 0.000 0.264 143 N C 0.965 176.617 175.510 0.236 0.000 1.216 143 N CA 0.245 53.421 53.050 0.210 0.000 0.943 143 N CB 1.849 40.519 38.487 0.305 0.000 1.113 143 N HN 0.473 nan 8.380 nan 0.000 0.447 144 V N 3.289 123.284 119.914 0.134 0.000 2.453 144 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 144 V C 2.505 178.644 176.094 0.074 0.000 1.068 144 V CA 2.163 64.519 62.300 0.093 0.000 1.070 144 V CB -1.372 30.483 31.823 0.053 0.000 0.664 144 V HN 0.883 nan 8.190 nan 0.000 0.461 145 G N -0.819 108.006 108.800 0.043 0.000 2.462 145 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 145 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 145 G C 1.349 176.136 174.900 -0.188 0.000 1.121 145 G CA 0.764 45.795 45.100 -0.115 0.000 0.758 145 G HN 0.546 nan 8.290 nan 0.000 0.559 146 F N 1.323 121.282 119.950 0.016 0.000 2.530 146 F HA 0.045 4.572 4.527 -0.000 0.000 0.292 146 F C 2.914 178.728 175.800 0.023 0.000 1.109 146 F CA 0.728 58.739 58.000 0.018 0.000 1.450 146 F CB -0.119 38.891 39.000 0.017 0.000 1.114 146 F HN 0.200 nan 8.300 nan 0.000 0.560 147 S N 0.520 116.341 115.700 0.201 0.000 2.414 147 S HA -0.314 4.155 4.470 -0.000 0.000 0.241 147 S C 2.395 177.056 174.600 0.102 0.000 1.079 147 S CA 1.693 59.970 58.200 0.128 0.000 1.087 147 S CB -1.648 61.607 63.200 0.091 0.000 0.927 147 S HN 0.417 nan 8.310 nan 0.000 0.456 148 G N 1.410 110.259 108.800 0.081 0.000 2.514 148 G HA2 0.004 3.964 3.960 -0.000 0.000 0.217 148 G HA3 0.004 3.964 3.960 -0.000 0.000 0.217 148 G C 1.496 176.442 174.900 0.078 0.000 1.198 148 G CA 0.888 46.028 45.100 0.066 0.000 0.780 148 G HN 0.826 nan 8.290 nan 0.000 0.565 149 G N -0.116 108.741 108.800 0.095 0.000 2.572 149 G HA2 0.048 4.008 3.960 -0.000 0.000 0.216 149 G HA3 0.048 4.008 3.960 -0.000 0.000 0.216 149 G C 1.559 176.520 174.900 0.102 0.000 1.133 149 G CA 1.083 46.242 45.100 0.098 0.000 0.791 149 G HN 0.472 nan 8.290 nan 0.000 0.538 150 E N 1.608 121.878 120.200 0.116 0.000 2.072 150 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 150 E C 2.554 179.204 176.600 0.084 0.000 0.985 150 E CA 1.318 57.778 56.400 0.099 0.000 0.801 150 E CB -0.108 29.655 29.700 0.105 0.000 0.750 150 E HN 0.578 nan 8.360 nan 0.000 0.452 151 K N 0.180 120.626 120.400 0.076 0.000 2.057 151 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 151 K C 1.942 178.568 176.600 0.043 0.000 1.050 151 K CA 0.905 57.227 56.287 0.057 0.000 0.935 151 K CB -0.184 32.340 32.500 0.041 0.000 0.715 151 K HN -0.111 nan 8.250 nan 0.000 0.439 152 K N 1.530 121.959 120.400 0.049 0.000 2.063 152 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 152 K C 2.194 178.824 176.600 0.050 0.000 1.048 152 K CA 1.336 57.651 56.287 0.046 0.000 0.928 152 K CB -0.338 32.195 32.500 0.056 0.000 0.713 152 K HN 0.276 nan 8.250 nan 0.000 0.442 153 R N 0.738 121.274 120.500 0.060 0.000 2.083 153 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 153 R C 2.111 178.451 176.300 0.067 0.000 1.137 153 R CA 1.717 57.853 56.100 0.060 0.000 0.951 153 R CB -0.416 29.920 30.300 0.060 0.000 0.851 153 R HN 0.296 nan 8.270 nan 0.000 0.434 154 N N 0.358 119.105 118.700 0.079 0.000 2.166 154 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 154 N C 1.154 176.686 175.510 0.037 0.000 1.019 154 N CA 1.411 54.527 53.050 0.110 0.000 0.856 154 N CB -0.087 38.516 38.487 0.194 0.000 0.993 154 N HN 0.145 nan 8.380 nan 0.000 0.426 155 D N 0.355 120.752 120.400 -0.005 0.000 2.117 155 D HA -0.085 4.554 4.640 -0.000 0.000 0.197 155 D C 1.843 178.172 176.300 0.048 0.000 0.987 155 D CA 0.805 54.786 54.000 -0.030 0.000 0.829 155 D CB -0.203 40.582 40.800 -0.025 0.000 0.961 155 D HN 0.314 nan 8.370 nan 0.000 0.460 156 I N 0.219 120.826 120.570 0.062 0.000 2.315 156 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 156 I C 2.236 178.400 176.117 0.079 0.000 1.117 156 I CA 0.364 61.714 61.300 0.083 0.000 1.404 156 I CB -0.038 38.005 38.000 0.071 0.000 1.071 156 I HN -0.003 nan 8.210 nan 0.000 0.419 157 L N 0.568 121.835 121.223 0.073 0.000 2.131 157 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 157 L C 2.427 179.343 176.870 0.078 0.000 1.092 157 L CA 1.792 56.676 54.840 0.074 0.000 0.759 157 L CB -0.573 41.539 42.059 0.089 0.000 0.903 157 L HN 0.234 nan 8.230 nan 0.000 0.435 158 Q N -1.253 118.593 119.800 0.076 0.000 2.050 158 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 158 Q C 2.276 178.263 176.000 -0.021 0.000 0.980 158 Q CA 2.153 57.988 55.803 0.053 0.000 0.840 158 Q CB -0.257 28.498 28.738 0.027 0.000 0.898 158 Q HN 0.503 nan 8.270 nan 0.000 0.424 159 M N 0.083 119.725 119.600 0.069 0.000 2.086 159 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 159 M C 2.247 178.544 176.300 -0.004 0.000 1.067 159 M CA 1.740 57.064 55.300 0.040 0.000 1.116 159 M CB -0.277 32.427 32.600 0.173 0.000 1.348 159 M HN 0.283 nan 8.290 nan 0.000 0.407 160 A N -0.752 122.091 122.820 0.038 0.000 1.883 160 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 160 A C 2.167 179.754 177.584 0.004 0.000 1.186 160 A CA 2.041 54.096 52.037 0.031 0.000 0.624 160 A CB -1.145 17.878 19.000 0.039 0.000 0.822 160 A HN 0.338 nan 8.150 nan 0.000 0.444 161 V N -0.315 119.602 119.914 0.006 0.000 2.453 161 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 161 V C 2.333 178.423 176.094 -0.007 0.000 1.048 161 V CA 1.758 64.071 62.300 0.021 0.000 1.049 161 V CB -0.534 31.345 31.823 0.093 0.000 0.672 161 V HN 0.548 nan 8.190 nan 0.000 0.457 162 L N -0.772 120.386 121.223 -0.108 0.000 2.509 162 L HA 0.141 4.481 4.340 -0.000 0.000 0.222 162 L C 0.709 177.474 176.870 -0.175 0.000 1.123 162 L CA 0.219 54.936 54.840 -0.206 0.000 0.856 162 L CB -0.413 41.330 42.059 -0.527 0.000 0.985 162 L HN 0.351 nan 8.230 nan 0.000 0.456 163 E N 0.976 121.106 120.200 -0.117 0.000 2.202 163 E HA -0.188 4.162 4.350 -0.000 0.000 0.169 163 E C -2.070 174.485 176.600 -0.074 0.000 1.536 163 E CA -0.320 56.041 56.400 -0.064 0.000 0.664 163 E CB -1.119 28.567 29.700 -0.023 0.000 1.064 163 E HN 0.358 nan 8.360 nan 0.000 0.327 164 P HA 0.060 nan 4.420 nan 0.000 0.276 164 P C 0.171 177.444 177.300 -0.044 0.000 1.261 164 P CA -0.068 62.994 63.100 -0.062 0.000 0.800 164 P CB 0.757 32.445 31.700 -0.019 0.000 1.066 165 E N -0.705 119.501 120.200 0.012 0.000 2.276 165 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 165 E C 0.032 176.628 176.600 -0.006 0.000 0.983 165 E CA 0.379 56.806 56.400 0.045 0.000 0.861 165 E CB 0.106 29.914 29.700 0.181 0.000 0.817 165 E HN 0.111 nan 8.360 nan 0.000 0.485 166 L N 0.902 122.111 121.223 -0.023 0.000 2.406 166 L HA 0.313 4.652 4.340 -0.000 0.000 0.270 166 L C -1.414 175.364 176.870 -0.153 0.000 0.982 166 L CA -0.656 54.129 54.840 -0.091 0.000 0.843 166 L CB 1.138 43.209 42.059 0.020 0.000 1.225 166 L HN -0.057 nan 8.230 nan 0.000 0.412 167 C N 5.795 124.933 119.300 -0.270 0.000 2.330 167 C HA 0.622 5.082 4.460 -0.000 0.000 0.344 167 C C 0.039 175.028 174.990 -0.002 0.000 1.273 167 C CA -0.916 58.032 59.018 -0.116 0.000 1.879 167 C CB 0.357 28.004 27.740 -0.154 0.000 2.376 167 C HN 0.505 nan 8.230 nan 0.000 0.534 168 I N 4.944 125.506 120.570 -0.013 0.000 2.355 168 I HA 0.472 4.642 4.170 -0.000 0.000 0.288 168 I C -0.257 175.845 176.117 -0.025 0.000 0.999 168 I CA -0.191 61.089 61.300 -0.033 0.000 1.163 168 I CB 0.961 38.893 38.000 -0.112 0.000 1.316 168 I HN 0.519 nan 8.210 nan 0.000 0.454 169 L N 5.066 126.299 121.223 0.018 0.000 2.362 169 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 169 L C -0.467 176.393 176.870 -0.017 0.000 0.998 169 L CA -0.699 54.145 54.840 0.006 0.000 0.820 169 L CB 2.594 44.688 42.059 0.058 0.000 1.270 169 L HN 0.381 nan 8.230 nan 0.000 0.415 170 D N 2.351 122.727 120.400 -0.040 0.000 2.454 170 D HA 0.161 4.801 4.640 -0.000 0.000 0.225 170 D C 0.089 176.366 176.300 -0.039 0.000 1.081 170 D CA -0.185 53.788 54.000 -0.045 0.000 0.864 170 D CB 1.280 42.045 40.800 -0.059 0.000 1.040 170 D HN 0.413 nan 8.370 nan 0.000 0.517 171 E N 1.266 121.436 120.200 -0.049 0.000 2.437 171 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 171 E C 1.007 177.523 176.600 -0.140 0.000 1.029 171 E CA 0.065 56.425 56.400 -0.068 0.000 0.948 171 E CB 0.168 29.826 29.700 -0.070 0.000 1.082 171 E HN 0.397 nan 8.360 nan 0.000 0.456 172 S N -0.146 115.494 115.700 -0.100 0.000 2.754 172 S HA -0.000 4.470 4.470 -0.000 0.000 0.223 172 S C 0.203 174.752 174.600 -0.086 0.000 0.951 172 S CA -0.511 57.628 58.200 -0.102 0.000 0.954 172 S CB -0.490 62.678 63.200 -0.054 0.000 0.780 172 S HN -0.050 nan 8.310 nan 0.000 0.509 173 D N 2.923 123.302 120.400 -0.035 0.000 2.601 173 D HA 0.105 4.745 4.640 -0.000 0.000 0.229 173 D C 0.628 176.954 176.300 0.043 0.000 1.140 173 D CA 0.577 54.590 54.000 0.022 0.000 0.862 173 D CB 0.383 41.229 40.800 0.076 0.000 1.192 173 D HN 0.275 nan 8.370 nan 0.000 0.480 177 D N 2.175 122.529 120.400 -0.077 0.000 2.470 177 D HA 0.418 5.058 4.640 -0.000 0.000 0.233 177 D C 0.634 176.935 176.300 0.001 0.000 1.372 177 D CA -0.482 53.497 54.000 -0.036 0.000 0.994 177 D CB 1.433 42.224 40.800 -0.015 0.000 1.377 177 D HN 0.232 nan 8.370 nan 0.000 0.586 178 I N 1.751 122.319 120.570 -0.003 0.000 2.141 178 I HA -0.378 3.791 4.170 -0.000 0.000 0.243 178 I C 2.113 178.246 176.117 0.026 0.000 1.035 178 I CA 1.973 63.291 61.300 0.028 0.000 1.302 178 I CB -0.623 37.384 38.000 0.011 0.000 1.006 178 I HN 0.594 nan 8.210 nan 0.000 0.413 179 D N 0.233 120.636 120.400 0.004 0.000 2.177 179 D HA -0.282 4.358 4.640 -0.000 0.000 0.189 179 D C 2.148 178.470 176.300 0.037 0.000 1.002 179 D CA 2.404 56.410 54.000 0.010 0.000 0.845 179 D CB -0.401 40.396 40.800 -0.005 0.000 0.960 179 D HN 0.367 nan 8.370 nan 0.000 0.447 180 A N 0.383 123.234 122.820 0.052 0.000 1.851 180 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 180 A C 2.437 180.074 177.584 0.089 0.000 1.195 180 A CA 1.797 53.878 52.037 0.072 0.000 0.622 180 A CB -0.964 18.084 19.000 0.080 0.000 0.831 180 A HN 0.400 nan 8.150 nan 0.000 0.444 181 L N -0.077 121.219 121.223 0.122 0.000 1.997 181 L HA -0.261 4.078 4.340 -0.000 0.000 0.216 181 L C 2.429 179.386 176.870 0.144 0.000 1.074 181 L CA 2.522 57.465 54.840 0.171 0.000 0.763 181 L CB -1.449 40.757 42.059 0.245 0.000 0.890 181 L HN 0.490 nan 8.230 nan 0.000 0.434 182 K N -0.819 119.628 120.400 0.079 0.000 2.103 182 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 182 K C 2.058 178.659 176.600 0.002 0.000 1.048 182 K CA 1.103 57.375 56.287 -0.024 0.000 0.930 182 K CB -0.262 32.169 32.500 -0.115 0.000 0.716 182 K HN 0.149 nan 8.250 nan 0.000 0.444 183 V N 1.102 121.032 119.914 0.027 0.000 2.332 183 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 183 V C 2.290 178.407 176.094 0.039 0.000 1.055 183 V CA 1.555 63.874 62.300 0.032 0.000 1.038 183 V CB -0.331 31.521 31.823 0.048 0.000 0.651 183 V HN 0.099 nan 8.190 nan 0.000 0.450 184 V N 0.193 120.141 119.914 0.057 0.000 2.295 184 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 184 V C 2.723 178.841 176.094 0.040 0.000 1.049 184 V CA 2.048 64.382 62.300 0.056 0.000 1.024 184 V CB -1.174 30.693 31.823 0.072 0.000 0.648 184 V HN 0.568 nan 8.190 nan 0.000 0.447 185 A N -0.203 122.655 122.820 0.063 0.000 1.917 185 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 185 A C 2.008 179.596 177.584 0.006 0.000 1.182 185 A CA 2.264 54.337 52.037 0.060 0.000 0.633 185 A CB -0.660 18.425 19.000 0.141 0.000 0.819 185 A HN 0.555 nan 8.150 nan 0.000 0.448 186 D N -0.603 119.796 120.400 -0.002 0.000 2.117 186 D HA -0.046 4.594 4.640 -0.000 0.000 0.198 186 D C 2.146 178.441 176.300 -0.007 0.000 0.982 186 D CA 1.387 55.380 54.000 -0.012 0.000 0.828 186 D CB -0.728 40.065 40.800 -0.011 0.000 0.967 186 D HN 0.414 nan 8.370 nan 0.000 0.464 187 G N 0.841 109.646 108.800 0.007 0.000 2.459 187 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 187 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 187 G C 1.896 176.794 174.900 -0.003 0.000 1.183 187 G CA 0.978 46.093 45.100 0.025 0.000 0.776 187 G HN 0.220 nan 8.290 nan 0.000 0.552 188 V N 1.577 121.446 119.914 -0.074 0.000 2.231 188 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 188 V C 2.559 178.497 176.094 -0.259 0.000 1.054 188 V CA 2.409 64.534 62.300 -0.292 0.000 1.015 188 V CB -0.868 30.732 31.823 -0.372 0.000 0.638 188 V HN 0.490 nan 8.190 nan 0.000 0.444 189 N N -0.239 118.374 118.700 -0.145 0.000 2.205 189 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 189 N C 1.816 177.305 175.510 -0.035 0.000 1.015 189 N CA 1.367 54.364 53.050 -0.088 0.000 0.862 189 N CB -0.159 38.299 38.487 -0.048 0.000 0.986 189 N HN 0.366 nan 8.380 nan 0.000 0.429 190 S N 0.347 116.039 115.700 -0.013 0.000 2.489 190 S HA 0.113 4.582 4.470 -0.000 0.000 0.228 190 S C 1.515 176.151 174.600 0.060 0.000 0.995 190 S CA 0.514 58.727 58.200 0.022 0.000 0.934 190 S CB 0.167 63.382 63.200 0.026 0.000 0.771 190 S HN 0.270 nan 8.310 nan 0.000 0.522 191 L N 0.410 121.689 121.223 0.093 0.000 2.640 191 L HA 0.260 4.600 4.340 -0.000 0.000 0.230 191 L C 0.671 177.727 176.870 0.311 0.000 1.123 191 L CA -0.027 54.946 54.840 0.221 0.000 0.900 191 L CB 0.124 42.403 42.059 0.367 0.000 1.146 191 L HN -0.030 nan 8.230 nan 0.000 0.484 192 R N 1.456 122.061 120.500 0.176 0.000 2.288 192 R HA -0.002 4.337 4.340 -0.000 0.000 0.330 192 R C 0.284 176.675 176.300 0.151 0.000 1.069 192 R CA 0.036 56.255 56.100 0.200 0.000 0.941 192 R CB 0.438 30.773 30.300 0.059 0.000 0.998 192 R HN 0.150 nan 8.270 nan 0.000 0.452 193 D N 2.112 122.612 120.400 0.167 0.000 2.469 193 D HA 0.101 4.741 4.640 -0.000 0.000 0.213 193 D C 1.085 177.441 176.300 0.093 0.000 1.135 193 D CA 0.490 54.554 54.000 0.107 0.000 0.834 193 D CB 0.797 41.653 40.800 0.094 0.000 1.009 193 D HN 0.648 nan 8.370 nan 0.000 0.507 194 G N -0.016 108.855 108.800 0.117 0.000 2.213 194 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.236 194 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.236 194 G C 1.219 176.179 174.900 0.099 0.000 0.991 194 G CA 0.781 45.940 45.100 0.099 0.000 0.629 194 G HN 0.828 nan 8.290 nan 0.000 0.517 195 K N -0.245 120.213 120.400 0.096 0.000 2.424 195 K HA 0.597 4.917 4.320 -0.000 0.000 0.198 195 K C 1.109 177.749 176.600 0.068 0.000 1.190 195 K CA 1.300 57.633 56.287 0.076 0.000 0.935 195 K CB 0.013 32.545 32.500 0.054 0.000 1.087 195 K HN 1.182 nan 8.250 nan 0.000 0.524 196 R N 0.735 121.273 120.500 0.063 0.000 2.357 196 R HA 0.572 4.912 4.340 -0.000 0.000 0.296 196 R C -0.642 175.619 176.300 -0.065 0.000 1.052 196 R CA -0.106 55.976 56.100 -0.030 0.000 0.988 196 R CB 1.453 31.694 30.300 -0.099 0.000 1.025 196 R HN 0.044 nan 8.270 nan 0.000 0.469 197 S N 2.203 117.815 115.700 -0.146 0.000 2.690 197 S HA 0.610 5.080 4.470 -0.000 0.000 0.291 197 S C -0.963 173.428 174.600 -0.348 0.000 1.138 197 S CA -0.554 57.619 58.200 -0.044 0.000 1.013 197 S CB 0.676 63.925 63.200 0.081 0.000 1.053 197 S HN 0.477 nan 8.310 nan 0.000 0.539 198 F N 0.515 120.550 119.950 0.141 0.000 2.576 198 F HA 0.606 5.133 4.527 -0.000 0.000 0.313 198 F C -0.318 175.556 175.800 0.123 0.000 1.078 198 F CA -0.758 57.310 58.000 0.114 0.000 0.921 198 F CB 1.327 40.392 39.000 0.108 0.000 1.232 198 F HN 0.259 nan 8.300 nan 0.000 0.459 199 I N 4.101 124.817 120.570 0.243 0.000 2.468 199 I HA 0.398 4.567 4.170 -0.000 0.000 0.284 199 I C -1.096 175.103 176.117 0.137 0.000 1.038 199 I CA -0.356 61.039 61.300 0.158 0.000 1.083 199 I CB 1.601 39.619 38.000 0.031 0.000 1.223 199 I HN 0.419 nan 8.210 nan 0.000 0.443 200 I N 7.025 127.679 120.570 0.140 0.000 2.355 200 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 200 I C -0.388 175.757 176.117 0.046 0.000 0.999 200 I CA -0.860 60.491 61.300 0.086 0.000 1.163 200 I CB 1.850 39.898 38.000 0.080 0.000 1.316 200 I HN 0.146 nan 8.210 nan 0.000 0.454 201 V N 5.336 125.256 119.914 0.010 0.000 2.333 201 V HA 0.362 4.482 4.120 -0.000 0.000 0.274 201 V C 0.238 176.306 176.094 -0.043 0.000 1.028 201 V CA -0.121 62.172 62.300 -0.012 0.000 0.851 201 V CB 1.383 33.190 31.823 -0.027 0.000 1.000 201 V HN 0.812 nan 8.190 nan 0.000 0.456 202 T N 2.288 116.804 114.554 -0.063 0.000 2.900 202 T HA 0.414 4.764 4.350 -0.000 0.000 0.295 202 T C 0.538 175.130 174.700 -0.179 0.000 1.044 202 T CA -0.340 61.668 62.100 -0.153 0.000 0.995 202 T CB 1.595 70.364 68.868 -0.165 0.000 1.072 202 T HN 0.755 nan 8.240 nan 0.000 0.473 203 H N 2.985 121.777 119.070 -0.463 0.000 2.307 203 H HA 0.205 4.761 4.556 -0.000 0.000 0.303 203 H C 0.158 175.343 175.328 -0.239 0.000 1.073 203 H CA 2.004 57.838 56.048 -0.357 0.000 1.338 203 H CB -0.087 29.451 29.762 -0.374 0.000 1.389 203 H HN 0.670 nan 8.280 nan 0.000 0.503 207 I N 2.404 122.879 120.570 -0.158 0.000 2.530 207 I HA -0.062 4.108 4.170 -0.000 0.000 0.257 207 I C 1.615 177.668 176.117 -0.107 0.000 1.179 207 I CA 1.380 62.650 61.300 -0.051 0.000 1.440 207 I CB -0.029 38.021 38.000 0.084 0.000 1.087 207 I HN 0.338 nan 8.210 nan 0.000 0.440 208 L N -0.312 120.829 121.223 -0.137 0.000 2.131 208 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 208 L C 2.151 178.933 176.870 -0.147 0.000 1.087 208 L CA 0.935 55.711 54.840 -0.106 0.000 0.767 208 L CB -0.937 41.071 42.059 -0.085 0.000 0.917 208 L HN 0.178 nan 8.230 nan 0.000 0.441 209 D N -0.002 120.239 120.400 -0.264 0.000 2.123 209 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 209 D C 1.995 178.203 176.300 -0.154 0.000 0.992 209 D CA 1.712 55.556 54.000 -0.260 0.000 0.833 209 D CB -0.091 40.482 40.800 -0.379 0.000 0.954 209 D HN 0.368 nan 8.370 nan 0.000 0.455 210 Y N 0.069 120.364 120.300 -0.009 0.000 2.519 210 Y HA 0.187 4.737 4.550 -0.001 0.000 0.287 210 Y C 2.287 178.168 175.900 -0.032 0.000 1.128 210 Y CA -0.128 57.962 58.100 -0.016 0.000 1.282 210 Y CB -0.368 38.087 38.460 -0.008 0.000 1.027 210 Y HN -0.009 nan 8.280 nan 0.000 0.551 211 I N -0.712 119.897 120.570 0.065 0.000 2.628 211 I HA -0.079 4.090 4.170 -0.000 0.000 0.255 211 I C 0.266 176.365 176.117 -0.030 0.000 1.119 211 I CA 0.314 61.615 61.300 0.003 0.000 1.448 211 I CB 0.011 37.995 38.000 -0.026 0.000 1.133 211 I HN -0.181 nan 8.210 nan 0.000 0.438 212 K N 1.261 121.637 120.400 -0.040 0.000 4.361 212 K HA -0.110 4.210 4.320 -0.000 0.000 0.294 212 K C -2.352 174.205 176.600 -0.072 0.000 0.970 212 K CA 0.113 56.366 56.287 -0.056 0.000 0.913 212 K CB -1.821 30.652 32.500 -0.046 0.000 1.583 212 K HN 0.275 nan 8.250 nan 0.000 0.438 213 P HA 0.078 nan 4.420 nan 0.000 0.269 213 P C 0.180 177.390 177.300 -0.150 0.000 1.215 213 P CA -0.041 63.017 63.100 -0.070 0.000 0.780 213 P CB 0.597 32.280 31.700 -0.029 0.000 0.898 214 D N -0.013 120.263 120.400 -0.206 0.000 2.347 214 D HA 0.012 4.652 4.640 -0.000 0.000 0.215 214 D C -0.028 175.759 176.300 -0.856 0.000 0.976 214 D CA 1.541 55.261 54.000 -0.467 0.000 0.884 214 D CB -0.395 40.154 40.800 -0.418 0.000 0.915 214 D HN 0.409 nan 8.370 nan 0.000 0.526 215 Y N -1.337 118.813 120.300 -0.250 0.000 2.558 215 Y HA 0.442 4.992 4.550 -0.000 0.000 0.333 215 Y C -0.597 175.173 175.900 -0.217 0.000 1.125 215 Y CA -1.153 56.766 58.100 -0.301 0.000 1.039 215 Y CB 1.687 39.860 38.460 -0.478 0.000 1.331 215 Y HN -0.410 nan 8.280 nan 0.000 0.456 216 V N 2.047 121.895 119.914 -0.110 0.000 2.876 216 V HA 0.602 4.722 4.120 -0.000 0.000 0.312 216 V C -1.284 174.619 176.094 -0.319 0.000 1.085 216 V CA -0.963 61.279 62.300 -0.097 0.000 0.945 216 V CB 2.264 34.041 31.823 -0.075 0.000 1.017 216 V HN 0.823 nan 8.190 nan 0.000 0.428 217 H N 0.889 119.984 119.070 0.042 0.000 2.806 217 H HA 0.723 5.279 4.556 -0.000 0.000 0.367 217 H C -1.007 174.326 175.328 0.009 0.000 1.136 217 H CA -0.601 55.463 56.048 0.027 0.000 1.178 217 H CB 2.121 31.912 29.762 0.049 0.000 1.718 217 H HN 0.419 nan 8.280 nan 0.000 0.540 218 V N 3.334 123.313 119.914 0.108 0.000 2.459 218 V HA 0.203 4.323 4.120 -0.000 0.000 0.295 218 V C -0.501 175.656 176.094 0.105 0.000 1.029 218 V CA -0.807 61.536 62.300 0.072 0.000 0.874 218 V CB 1.815 33.646 31.823 0.013 0.000 0.985 218 V HN 0.537 nan 8.190 nan 0.000 0.438 219 L N 4.889 126.177 121.223 0.107 0.000 2.262 219 L HA 0.421 4.761 4.340 -0.000 0.000 0.288 219 L C -1.119 175.850 176.870 0.165 0.000 1.035 219 L CA -0.222 54.684 54.840 0.109 0.000 0.820 219 L CB 0.816 42.911 42.059 0.060 0.000 1.204 219 L HN 0.725 nan 8.230 nan 0.000 0.424 220 Y N 4.140 124.456 120.300 0.028 0.000 2.721 220 Y HA 0.234 4.784 4.550 -0.000 0.000 0.328 220 Y C 0.302 176.223 175.900 0.036 0.000 1.003 220 Y CA -0.491 57.635 58.100 0.044 0.000 1.275 220 Y CB 0.372 38.862 38.460 0.050 0.000 1.097 220 Y HN 0.617 nan 8.280 nan 0.000 0.514 221 Q N 3.637 123.398 119.800 -0.064 0.000 2.409 221 Q HA -0.229 4.111 4.340 -0.000 0.000 0.363 221 Q C 1.136 177.152 176.000 0.026 0.000 1.356 221 Q CA 1.119 56.899 55.803 -0.038 0.000 1.044 221 Q CB -0.967 27.734 28.738 -0.062 0.000 1.173 221 Q HN 1.201 nan 8.270 nan 0.000 0.309 222 G N 1.132 109.941 108.800 0.014 0.000 2.200 222 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.268 222 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.268 222 G C 0.079 174.972 174.900 -0.010 0.000 0.986 222 G CA 0.927 46.026 45.100 -0.002 0.000 0.677 222 G HN 0.576 nan 8.290 nan 0.000 0.532 223 R N -0.545 119.978 120.500 0.038 0.000 2.564 223 R HA 0.599 4.939 4.340 -0.000 0.000 0.284 223 R C -0.300 176.038 176.300 0.064 0.000 1.031 223 R CA -1.198 54.921 56.100 0.031 0.000 0.904 223 R CB 0.875 31.200 30.300 0.042 0.000 1.199 223 R HN 0.111 nan 8.270 nan 0.000 0.443 224 I N 5.267 125.857 120.570 0.034 0.000 2.452 224 I HA 0.019 4.189 4.170 -0.000 0.000 0.287 224 I C 0.897 177.041 176.117 0.044 0.000 1.079 224 I CA -0.157 61.176 61.300 0.056 0.000 1.387 224 I CB 1.427 39.460 38.000 0.055 0.000 1.404 224 I HN 0.531 nan 8.210 nan 0.000 0.522 225 V N 6.119 126.052 119.914 0.031 0.000 2.686 225 V HA 0.058 4.178 4.120 -0.000 0.000 0.213 225 V C 0.835 176.901 176.094 -0.047 0.000 1.163 225 V CA 0.466 62.744 62.300 -0.037 0.000 1.208 225 V CB -0.192 31.563 31.823 -0.114 0.000 0.840 225 V HN 0.581 nan 8.190 nan 0.000 0.505 226 K N 0.354 120.705 120.400 -0.082 0.000 2.168 226 K HA 0.549 4.869 4.320 -0.000 0.000 0.258 226 K C -0.499 176.054 176.600 -0.079 0.000 1.010 226 K CA 0.396 56.621 56.287 -0.103 0.000 0.929 226 K CB 0.978 33.384 32.500 -0.157 0.000 0.998 226 K HN 0.502 nan 8.250 nan 0.000 0.479 227 S N -0.808 114.820 115.700 -0.121 0.000 2.588 227 S HA 0.861 5.331 4.470 -0.000 0.000 0.269 227 S C -1.008 173.495 174.600 -0.161 0.000 1.157 227 S CA -0.400 57.661 58.200 -0.231 0.000 0.824 227 S CB 2.008 65.100 63.200 -0.181 0.000 1.126 227 S HN 0.854 nan 8.310 nan 0.000 0.464 228 G N 1.289 110.000 108.800 -0.148 0.000 2.347 228 G HA2 0.354 4.314 3.960 -0.000 0.000 0.321 228 G HA3 0.354 4.314 3.960 -0.000 0.000 0.321 228 G C -1.637 173.271 174.900 0.013 0.000 1.412 228 G CA -0.420 44.680 45.100 -0.001 0.000 0.990 228 G HN 0.865 nan 8.290 nan 0.000 0.637 229 D N -1.017 119.367 120.400 -0.026 0.000 2.325 229 D HA 0.382 5.022 4.640 -0.000 0.000 0.237 229 D C 2.065 178.285 176.300 -0.134 0.000 1.328 229 D CA 0.820 54.716 54.000 -0.174 0.000 0.918 229 D CB -0.470 40.209 40.800 -0.201 0.000 1.156 229 D HN 1.438 nan 8.370 nan 0.000 0.485 230 F N -0.889 118.971 119.950 -0.151 0.000 2.192 230 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 230 F C 2.701 178.449 175.800 -0.087 0.000 1.079 230 F CA 2.667 60.602 58.000 -0.110 0.000 1.303 230 F CB -1.875 37.061 39.000 -0.106 0.000 1.024 230 F HN 0.672 nan 8.300 nan 0.000 0.494 231 T N -1.685 112.820 114.554 -0.083 0.000 2.929 231 T HA -0.175 4.175 4.350 -0.000 0.000 0.271 231 T C 2.043 176.705 174.700 -0.063 0.000 1.085 231 T CA 1.326 63.387 62.100 -0.065 0.000 1.125 231 T CB -0.953 67.881 68.868 -0.057 0.000 0.874 231 T HN 0.729 nan 8.240 nan 0.000 0.494 232 L N 1.301 122.481 121.223 -0.073 0.000 2.081 232 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 232 L C 2.504 179.328 176.870 -0.077 0.000 1.080 232 L CA 1.578 56.371 54.840 -0.078 0.000 0.754 232 L CB -0.419 41.585 42.059 -0.092 0.000 0.893 232 L HN 0.223 nan 8.230 nan 0.000 0.433 233 V N -0.708 119.162 119.914 -0.074 0.000 2.594 233 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 233 V C 2.529 178.588 176.094 -0.058 0.000 1.069 233 V CA 1.975 64.233 62.300 -0.071 0.000 1.082 233 V CB -0.807 30.975 31.823 -0.067 0.000 0.680 233 V HN 0.389 nan 8.190 nan 0.000 0.469 234 K N 0.601 120.971 120.400 -0.050 0.000 2.098 234 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 234 K C 2.477 179.060 176.600 -0.029 0.000 1.051 234 K CA 1.510 57.774 56.287 -0.037 0.000 0.957 234 K CB -0.570 31.909 32.500 -0.034 0.000 0.738 234 K HN 0.477 nan 8.250 nan 0.000 0.447 235 Q N 1.067 120.847 119.800 -0.034 0.000 2.014 235 Q HA -0.148 4.191 4.340 -0.000 0.000 0.207 235 Q C 2.216 178.210 176.000 -0.009 0.000 0.993 235 Q CA 2.246 58.035 55.803 -0.024 0.000 0.850 235 Q CB -1.283 27.433 28.738 -0.037 0.000 0.916 235 Q HN 0.416 nan 8.270 nan 0.000 0.417 236 L N 0.157 121.360 121.223 -0.033 0.000 2.043 236 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 236 L C 2.853 179.729 176.870 0.011 0.000 1.075 236 L CA 1.633 56.463 54.840 -0.017 0.000 0.752 236 L CB -0.425 41.574 42.059 -0.101 0.000 0.891 236 L HN 0.461 nan 8.230 nan 0.000 0.432 237 E N 0.487 120.676 120.200 -0.018 0.000 2.204 237 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 237 E C 2.164 178.769 176.600 0.008 0.000 0.990 237 E CA 1.684 58.078 56.400 -0.009 0.000 0.821 237 E CB 0.221 29.911 29.700 -0.017 0.000 0.750 237 E HN 0.632 nan 8.360 nan 0.000 0.477 238 E N 0.196 120.404 120.200 0.013 0.000 2.340 238 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 238 E C 1.516 178.137 176.600 0.034 0.000 0.996 238 E CA 0.372 56.782 56.400 0.017 0.000 0.869 238 E CB -0.398 29.308 29.700 0.009 0.000 0.835 238 E HN 0.341 nan 8.360 nan 0.000 0.493 239 Q N -0.862 118.980 119.800 0.070 0.000 2.228 239 Q HA 0.387 4.727 4.340 -0.000 0.000 0.211 239 Q C 1.302 177.348 176.000 0.077 0.000 0.890 239 Q CA 0.156 56.032 55.803 0.122 0.000 0.953 239 Q CB 0.683 29.550 28.738 0.215 0.000 1.053 239 Q HN 0.595 nan 8.270 nan 0.000 0.471 240 G N 0.679 109.481 108.800 0.003 0.000 2.320 240 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.242 240 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.242 240 G C 0.177 175.018 174.900 -0.098 0.000 1.033 240 G CA -0.025 45.024 45.100 -0.085 0.000 0.620 240 G HN 0.479 nan 8.290 nan 0.000 0.517 241 Y N 2.522 122.806 120.300 -0.026 0.000 3.057 241 Y HA 0.391 4.941 4.550 -0.000 0.000 0.389 241 Y C 2.182 177.773 175.900 -0.514 0.000 1.049 241 Y CA 0.290 58.163 58.100 -0.378 0.000 1.876 241 Y CB -0.399 37.784 38.460 -0.462 0.000 1.918 241 Y HN 0.259 nan 8.280 nan 0.000 0.446 242 G N 0.712 109.445 108.800 -0.111 0.000 2.422 242 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.218 242 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.218 242 G C 1.448 176.309 174.900 -0.065 0.000 1.140 242 G CA 0.488 45.551 45.100 -0.062 0.000 0.775 242 G HN 0.810 nan 8.290 nan 0.000 0.545 243 W N 0.756 122.086 121.300 0.051 0.000 2.359 243 W HA 0.002 4.662 4.660 0.000 0.000 0.275 243 W C 1.580 178.147 176.519 0.080 0.000 1.217 243 W CA 0.077 57.455 57.345 0.055 0.000 1.196 243 W CB -1.144 28.347 29.460 0.051 0.000 1.129 243 W HN 0.171 nan 8.180 nan 0.000 0.566 244 L N 1.714 122.626 121.223 -0.519 0.000 1.943 244 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 244 L C 1.762 178.581 176.870 -0.085 0.000 1.074 244 L CA 2.351 56.968 54.840 -0.372 0.000 0.759 244 L CB -1.237 40.484 42.059 -0.562 0.000 0.888 244 L HN -0.063 nan 8.230 nan 0.000 0.433 245 T N -0.837 113.651 114.554 -0.111 0.000 2.907 245 T HA 0.567 4.916 4.350 -0.000 0.000 0.298 245 T C -0.140 174.539 174.700 -0.035 0.000 1.017 245 T CA 0.165 62.228 62.100 -0.061 0.000 1.118 245 T CB 1.577 70.402 68.868 -0.073 0.000 0.948 245 T HN 0.576 nan 8.240 nan 0.000 0.531 246 E N 0.000 120.166 120.200 -0.056 0.000 2.725 246 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 246 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 246 E CB 0.000 nan 29.700 nan 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440