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 1mld_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVAVLGASG GIGQPLSLLL KNSPLVSRLT LYDIAHTPGV AADLSHIETR DATA SEQUENCE ATVKGYLGPE QLPDCLKGCD VVVIPAGVPR KPGMTRDDLF NTNATIVATL DATA SEQUENCE TAACAQHCPD AMICIISNPV NSTIPITAEV FKKHGVYNPN KIFGVTTLDI DATA SEQUENCE VRANAFVAEL KGLDPARVSV PVIGGHAGKT IIPLISQCTP KVDFPQDQLS DATA SEQUENCE TLTGRIQEAG TEVVKAKAGA GSATLSMAYA GARFVFSLVD AMNGKEGVVE DATA SEQUENCE CSFVKSQETD CPYFSTPLLL GKKGIEKNLG IGKISPFEEK MIAEAIPELK DATA SEQUENCE ASIKKGEEFV KNM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 K N 1.008 121.428 120.400 0.034 0.000 2.367 2 K HA 0.587 4.908 4.320 0.000 0.000 0.263 2 K C -1.261 175.365 176.600 0.043 0.000 1.000 2 K CA -0.446 55.864 56.287 0.039 0.000 0.891 2 K CB 1.842 34.362 32.500 0.033 0.000 1.117 2 K HN 0.428 nan 8.250 nan 0.000 0.443 3 V N 2.341 122.286 119.914 0.051 0.000 2.459 3 V HA 0.522 4.642 4.120 0.000 0.000 0.295 3 V C -0.275 175.855 176.094 0.060 0.000 1.029 3 V CA -0.932 61.400 62.300 0.053 0.000 0.874 3 V CB 1.558 33.414 31.823 0.056 0.000 0.985 3 V HN 0.841 nan 8.190 nan 0.000 0.438 4 A N 4.505 127.359 122.820 0.057 0.000 2.317 4 A HA 0.833 5.153 4.320 0.000 0.000 0.327 4 A C -0.710 176.920 177.584 0.076 0.000 1.178 4 A CA -0.524 51.553 52.037 0.067 0.000 0.817 4 A CB 1.399 20.424 19.000 0.041 0.000 1.189 4 A HN 0.694 nan 8.150 nan 0.000 0.489 5 V N 4.092 124.064 119.914 0.097 0.000 2.350 5 V HA 0.287 4.407 4.120 0.000 0.000 0.285 5 V C -0.373 175.804 176.094 0.138 0.000 1.014 5 V CA -0.166 62.189 62.300 0.092 0.000 0.831 5 V CB 0.867 32.731 31.823 0.070 0.000 1.000 5 V HN 0.728 nan 8.190 nan 0.000 0.433 6 L N 4.735 126.043 121.223 0.142 0.000 2.255 6 L HA 0.710 5.050 4.340 0.000 0.000 0.289 6 L C 1.038 178.006 176.870 0.164 0.000 1.046 6 L CA -0.110 54.867 54.840 0.228 0.000 0.816 6 L CB 1.024 43.194 42.059 0.185 0.000 1.197 6 L HN 0.919 nan 8.230 nan 0.000 0.427 7 G N 2.227 111.108 108.800 0.133 0.000 2.226 7 G HA2 -0.159 3.801 3.960 0.000 0.000 0.176 7 G HA3 -0.159 3.801 3.960 0.000 0.000 0.176 7 G C 0.658 175.575 174.900 0.028 0.000 1.042 7 G CA -0.006 45.124 45.100 0.051 0.000 0.732 7 G HN 0.783 nan 8.290 nan 0.000 0.494 8 A N -0.238 122.597 122.820 0.026 0.000 2.066 8 A HA 0.392 4.712 4.320 0.000 0.000 0.218 8 A C 2.378 179.967 177.584 0.008 0.000 1.157 8 A CA 2.287 54.338 52.037 0.024 0.000 0.670 8 A CB -0.166 18.858 19.000 0.040 0.000 0.804 8 A HN 0.973 nan 8.150 nan 0.000 0.453 9 S N -0.189 115.511 115.700 0.000 0.000 2.562 9 S HA 0.211 4.681 4.470 0.000 0.000 0.221 9 S C 1.277 175.885 174.600 0.013 0.000 0.975 9 S CA 0.238 58.448 58.200 0.016 0.000 0.918 9 S CB -0.135 63.098 63.200 0.055 0.000 0.772 9 S HN 0.732 nan 8.310 nan 0.000 0.531 10 G N 0.651 109.456 108.800 0.008 0.000 2.570 10 G HA2 0.424 4.385 3.960 0.000 0.000 0.276 10 G HA3 0.424 4.385 3.960 0.000 0.000 0.276 10 G C 1.110 176.009 174.900 -0.002 0.000 1.346 10 G CA -0.102 45.000 45.100 0.005 0.000 1.034 10 G HN 0.286 nan 8.290 nan 0.000 0.512 11 G N -0.763 108.035 108.800 -0.003 0.000 2.421 11 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 11 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 11 G C 1.668 176.566 174.900 -0.003 0.000 1.171 11 G CA 0.994 46.091 45.100 -0.005 0.000 0.775 11 G HN 0.457 nan 8.290 nan 0.000 0.543 12 I N 1.053 121.621 120.570 -0.004 0.000 2.333 12 I HA 0.050 4.220 4.170 0.000 0.000 0.246 12 I C 3.090 179.204 176.117 -0.005 0.000 1.106 12 I CA 0.778 62.075 61.300 -0.006 0.000 1.411 12 I CB -0.463 37.530 38.000 -0.012 0.000 1.082 12 I HN 0.216 nan 8.210 nan 0.000 0.420 13 G N 0.337 109.137 108.800 -0.001 0.000 2.491 13 G HA2 -0.274 3.687 3.960 0.000 0.000 0.218 13 G HA3 -0.274 3.687 3.960 0.000 0.000 0.218 13 G C 1.584 176.487 174.900 0.004 0.000 1.180 13 G CA 0.718 45.821 45.100 0.005 0.000 0.774 13 G HN 0.393 nan 8.290 nan 0.000 0.562 14 Q N 0.281 120.081 119.800 0.001 0.000 2.049 14 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 14 Q C 0.164 176.166 176.000 0.003 0.000 0.971 14 Q CA 1.493 57.296 55.803 -0.001 0.000 0.833 14 Q CB -0.645 28.087 28.738 -0.010 0.000 0.896 14 Q HN 0.457 nan 8.270 nan 0.000 0.434 15 P HA -0.167 nan 4.420 nan 0.000 0.218 15 P C 1.533 178.838 177.300 0.008 0.000 1.149 15 P CA 0.989 64.097 63.100 0.012 0.000 0.817 15 P CB 0.008 31.718 31.700 0.016 0.000 0.785 16 L N 0.475 121.695 121.223 -0.005 0.000 2.017 16 L HA -0.088 4.252 4.340 0.000 0.000 0.208 16 L C 2.388 179.250 176.870 -0.013 0.000 1.073 16 L CA 2.062 56.886 54.840 -0.027 0.000 0.745 16 L CB -1.503 40.536 42.059 -0.034 0.000 0.894 16 L HN -0.153 nan 8.230 nan 0.000 0.432 17 S N -0.414 115.289 115.700 0.005 0.000 2.382 17 S HA -0.142 4.328 4.470 0.000 0.000 0.228 17 S C 1.800 176.418 174.600 0.029 0.000 1.027 17 S CA 1.367 59.579 58.200 0.020 0.000 0.991 17 S CB -0.581 62.633 63.200 0.023 0.000 0.823 17 S HN 0.487 nan 8.310 nan 0.000 0.469 18 L N 1.487 122.726 121.223 0.026 0.000 2.012 18 L HA -0.047 4.293 4.340 0.000 0.000 0.210 18 L C 1.865 178.770 176.870 0.059 0.000 1.073 18 L CA 1.709 56.571 54.840 0.037 0.000 0.748 18 L CB -0.795 41.282 42.059 0.031 0.000 0.891 18 L HN 0.177 nan 8.230 nan 0.000 0.431 19 L N -1.174 120.084 121.223 0.057 0.000 2.093 19 L HA -0.139 4.201 4.340 0.000 0.000 0.208 19 L C 2.341 179.316 176.870 0.176 0.000 1.085 19 L CA 1.265 56.164 54.840 0.099 0.000 0.755 19 L CB -1.069 41.009 42.059 0.033 0.000 0.904 19 L HN 0.252 nan 8.230 nan 0.000 0.435 20 L N -0.759 120.527 121.223 0.106 0.000 2.072 20 L HA -0.147 4.193 4.340 0.000 0.000 0.205 20 L C 2.494 179.450 176.870 0.145 0.000 1.079 20 L CA 1.397 56.334 54.840 0.162 0.000 0.752 20 L CB -1.022 41.080 42.059 0.071 0.000 0.906 20 L HN 0.192 nan 8.230 nan 0.000 0.436 21 K N 0.246 120.701 120.400 0.092 0.000 2.063 21 K HA -0.171 4.149 4.320 0.000 0.000 0.208 21 K C 1.661 178.302 176.600 0.067 0.000 1.048 21 K CA 1.466 57.795 56.287 0.071 0.000 0.928 21 K CB -0.363 32.169 32.500 0.054 0.000 0.713 21 K HN 0.242 nan 8.250 nan 0.000 0.442 22 N N 0.098 118.845 118.700 0.079 0.000 2.550 22 N HA -0.051 4.689 4.740 0.000 0.000 0.186 22 N C -0.213 175.316 175.510 0.032 0.000 1.110 22 N CA 0.313 53.398 53.050 0.058 0.000 0.912 22 N CB -0.032 38.496 38.487 0.069 0.000 0.968 22 N HN 0.084 nan 8.380 nan 0.000 0.448 23 S N 0.667 116.392 115.700 0.042 0.000 2.513 23 S HA 0.267 4.737 4.470 0.000 0.000 0.276 23 S C -1.573 172.982 174.600 -0.074 0.000 1.254 23 S CA -1.563 56.585 58.200 -0.086 0.000 1.053 23 S CB 1.220 64.343 63.200 -0.129 0.000 0.958 23 S HN -0.045 nan 8.310 nan 0.000 0.491 24 P HA -0.021 nan 4.420 nan 0.000 0.222 24 P C 0.912 178.162 177.300 -0.084 0.000 1.147 24 P CA 0.853 63.903 63.100 -0.083 0.000 0.790 24 P CB 0.060 31.706 31.700 -0.091 0.000 0.780 25 L N -1.914 119.231 121.223 -0.130 0.000 2.465 25 L HA -0.000 4.340 4.340 0.000 0.000 0.224 25 L C 0.554 177.416 176.870 -0.012 0.000 1.145 25 L CA 0.333 55.122 54.840 -0.085 0.000 0.834 25 L CB -0.309 41.669 42.059 -0.134 0.000 0.944 25 L HN -0.170 nan 8.230 nan 0.000 0.451 26 V N -0.176 119.745 119.914 0.011 0.000 2.370 26 V HA 0.127 4.247 4.120 0.000 0.000 0.283 26 V C 0.937 177.049 176.094 0.029 0.000 1.023 26 V CA 0.120 62.447 62.300 0.045 0.000 0.857 26 V CB 1.679 33.553 31.823 0.085 0.000 0.985 26 V HN 0.248 nan 8.190 nan 0.000 0.443 27 S N 3.894 119.612 115.700 0.029 0.000 2.497 27 S HA 0.280 4.750 4.470 0.000 0.000 0.218 27 S C 0.727 175.348 174.600 0.035 0.000 1.023 27 S CA -0.198 58.017 58.200 0.025 0.000 0.913 27 S CB 0.438 63.649 63.200 0.018 0.000 0.800 27 S HN 0.603 nan 8.310 nan 0.000 0.505 28 R N 0.293 120.819 120.500 0.043 0.000 2.548 28 R HA 0.543 4.883 4.340 0.000 0.000 0.280 28 R C -2.506 173.833 176.300 0.064 0.000 1.061 28 R CA -0.711 55.421 56.100 0.053 0.000 0.915 28 R CB 1.851 32.182 30.300 0.052 0.000 1.210 28 R HN 0.313 nan 8.270 nan 0.000 0.442 29 L N 3.836 125.104 121.223 0.074 0.000 2.372 29 L HA 0.464 4.804 4.340 0.000 0.000 0.273 29 L C -0.871 176.067 176.870 0.113 0.000 0.989 29 L CA -0.063 54.827 54.840 0.082 0.000 0.841 29 L CB 1.868 43.970 42.059 0.071 0.000 1.225 29 L HN 0.719 nan 8.230 nan 0.000 0.414 30 T N 3.310 117.947 114.554 0.137 0.000 2.824 30 T HA 0.725 5.075 4.350 0.000 0.000 0.280 30 T C -0.266 174.569 174.700 0.225 0.000 0.995 30 T CA -0.683 61.557 62.100 0.234 0.000 1.009 30 T CB 1.092 70.090 68.868 0.216 0.000 0.955 30 T HN 0.458 nan 8.240 nan 0.000 0.452 31 L N 3.136 124.526 121.223 0.279 0.000 2.322 31 L HA 0.593 4.933 4.340 0.000 0.000 0.281 31 L C -1.032 176.029 176.870 0.319 0.000 1.014 31 L CA -1.299 53.669 54.840 0.214 0.000 0.815 31 L CB 1.428 43.553 42.059 0.111 0.000 1.247 31 L HN 0.701 nan 8.230 nan 0.000 0.421 32 Y N 2.640 123.017 120.300 0.129 0.000 2.409 32 Y HA 0.638 5.188 4.550 0.000 0.000 0.343 32 Y C -0.940 175.005 175.900 0.075 0.000 0.973 32 Y CA -0.470 57.703 58.100 0.121 0.000 1.064 32 Y CB 1.641 40.150 38.460 0.082 0.000 1.207 32 Y HN 0.584 nan 8.280 nan 0.000 0.452 33 D N 3.539 123.387 120.400 -0.920 0.000 2.692 33 D HA 0.171 4.811 4.640 0.000 0.000 0.290 33 D C 0.449 176.277 176.300 -0.788 0.000 1.281 33 D CA -0.274 53.269 54.000 -0.761 0.000 0.804 33 D CB 1.454 42.093 40.800 -0.268 0.000 1.331 33 D HN 0.665 nan 8.370 nan 0.000 0.432 34 I N -1.292 119.021 120.570 -0.429 0.000 3.059 34 I HA 0.458 4.628 4.170 0.000 0.000 0.270 34 I C 0.604 176.596 176.117 -0.209 0.000 1.238 34 I CA 0.394 61.548 61.300 -0.243 0.000 1.478 34 I CB 0.155 38.087 38.000 -0.113 0.000 1.097 34 I HN 0.236 nan 8.210 nan 0.000 0.455 35 A N -0.283 122.402 122.820 -0.225 0.000 2.594 35 A HA 0.594 4.914 4.320 0.000 0.000 0.291 35 A C 0.255 177.685 177.584 -0.256 0.000 1.105 35 A CA -0.253 51.591 52.037 -0.321 0.000 0.694 35 A CB 0.482 19.204 19.000 -0.463 0.000 1.291 35 A HN 0.374 nan 8.150 nan 0.000 0.410 36 H N -0.512 118.517 119.070 -0.069 0.000 3.888 36 H HA -0.240 4.316 4.556 0.000 0.000 0.200 36 H C 1.654 176.940 175.328 -0.069 0.000 0.974 36 H CA 2.248 58.258 56.048 -0.062 0.000 1.220 36 H CB -2.341 27.389 29.762 -0.053 0.000 1.120 36 H HN 0.914 nan 8.280 nan 0.000 0.335 37 T N -0.651 113.900 114.554 -0.005 0.000 2.759 37 T HA -0.113 4.237 4.350 0.000 0.000 0.269 37 T C -0.500 174.179 174.700 -0.035 0.000 1.042 37 T CA 1.555 63.640 62.100 -0.026 0.000 1.140 37 T CB -1.023 67.806 68.868 -0.065 0.000 0.864 37 T HN 0.374 nan 8.240 nan 0.000 0.455 38 P HA -0.157 nan 4.420 nan 0.000 0.216 38 P C 1.941 179.215 177.300 -0.043 0.000 1.157 38 P CA 1.839 64.906 63.100 -0.055 0.000 0.880 38 P CB -0.701 30.969 31.700 -0.051 0.000 0.791 39 G N -0.308 108.481 108.800 -0.019 0.000 2.403 39 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 39 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 39 G C 1.772 176.642 174.900 -0.049 0.000 1.154 39 G CA 0.546 45.628 45.100 -0.031 0.000 0.784 39 G HN 0.170 nan 8.290 nan 0.000 0.538 40 V N 1.619 121.514 119.914 -0.031 0.000 2.295 40 V HA -0.153 3.967 4.120 0.000 0.000 0.246 40 V C 3.332 179.397 176.094 -0.048 0.000 1.049 40 V CA 2.084 64.363 62.300 -0.036 0.000 1.024 40 V CB -0.865 30.950 31.823 -0.014 0.000 0.648 40 V HN 0.458 nan 8.190 nan 0.000 0.447 41 A N -0.119 122.673 122.820 -0.047 0.000 1.933 41 A HA -0.108 4.213 4.320 0.000 0.000 0.218 41 A C 2.418 179.953 177.584 -0.081 0.000 1.175 41 A CA 2.077 54.083 52.037 -0.052 0.000 0.628 41 A CB -0.760 18.203 19.000 -0.062 0.000 0.814 41 A HN 0.575 nan 8.150 nan 0.000 0.444 42 A N -0.058 122.696 122.820 -0.110 0.000 1.902 42 A HA -0.199 4.121 4.320 0.000 0.000 0.217 42 A C 1.925 179.280 177.584 -0.380 0.000 1.181 42 A CA 2.107 54.035 52.037 -0.182 0.000 0.623 42 A CB -0.616 18.295 19.000 -0.148 0.000 0.818 42 A HN 0.523 nan 8.150 nan 0.000 0.443 43 D N 0.169 120.404 120.400 -0.275 0.000 2.087 43 D HA -0.139 4.501 4.640 0.000 0.000 0.192 43 D C 1.876 178.076 176.300 -0.167 0.000 0.993 43 D CA 1.456 55.301 54.000 -0.257 0.000 0.828 43 D CB -0.389 40.335 40.800 -0.127 0.000 0.968 43 D HN 0.381 nan 8.370 nan 0.000 0.448 44 L N 0.564 121.736 121.223 -0.085 0.000 2.127 44 L HA -0.162 4.178 4.340 0.000 0.000 0.211 44 L C 2.490 179.361 176.870 0.003 0.000 1.089 44 L CA 1.404 56.230 54.840 -0.024 0.000 0.757 44 L CB -0.508 41.547 42.059 -0.007 0.000 0.899 44 L HN 0.139 nan 8.230 nan 0.000 0.434 45 S N -2.306 113.388 115.700 -0.010 0.000 2.507 45 S HA -0.162 4.308 4.470 0.000 0.000 0.235 45 S C 1.507 176.220 174.600 0.187 0.000 0.988 45 S CA 0.540 58.782 58.200 0.068 0.000 0.944 45 S CB -0.694 62.544 63.200 0.063 0.000 0.762 45 S HN 0.560 nan 8.310 nan 0.000 0.526 46 H N 0.110 119.182 119.070 0.004 0.000 2.551 46 H HA 0.331 4.887 4.556 0.000 0.000 0.266 46 H C 0.134 175.465 175.328 0.006 0.000 0.977 46 H CA -0.197 55.853 56.048 0.004 0.000 1.163 46 H CB 0.108 29.871 29.762 0.002 0.000 1.381 46 H HN 0.405 nan 8.280 nan 0.000 0.581 47 I N 2.319 122.961 120.570 0.120 0.000 2.474 47 I HA -0.072 4.098 4.170 0.000 0.000 0.287 47 I C 1.136 177.283 176.117 0.050 0.000 1.048 47 I CA 0.042 61.384 61.300 0.071 0.000 1.383 47 I CB 1.087 39.120 38.000 0.055 0.000 1.412 47 I HN 0.329 nan 8.210 nan 0.000 0.531 48 E N 3.987 124.207 120.200 0.034 0.000 2.379 48 E HA 0.017 4.367 4.350 0.000 0.000 0.209 48 E C -0.123 176.487 176.600 0.017 0.000 1.284 48 E CA -0.297 56.115 56.400 0.020 0.000 1.333 48 E CB -0.563 29.144 29.700 0.012 0.000 1.307 48 E HN 0.689 nan 8.360 nan 0.000 0.441 49 T N -3.124 111.443 114.554 0.022 0.000 2.938 49 T HA 0.338 4.688 4.350 0.000 0.000 0.285 49 T C 0.913 175.623 174.700 0.017 0.000 1.028 49 T CA -1.001 61.108 62.100 0.016 0.000 1.005 49 T CB 2.135 71.014 68.868 0.019 0.000 1.157 49 T HN 0.020 nan 8.240 nan 0.000 0.550 50 R N 0.066 120.572 120.500 0.011 0.000 2.075 50 R HA 0.128 4.468 4.340 0.000 0.000 0.232 50 R C 1.291 177.603 176.300 0.020 0.000 1.126 50 R CA 0.853 56.960 56.100 0.012 0.000 0.963 50 R CB -0.693 29.610 30.300 0.004 0.000 0.858 50 R HN 0.854 nan 8.270 nan 0.000 0.435 51 A N 1.516 124.351 122.820 0.025 0.000 2.546 51 A HA 0.030 4.350 4.320 0.000 0.000 0.243 51 A C 0.294 177.900 177.584 0.038 0.000 1.063 51 A CA 0.357 52.415 52.037 0.034 0.000 0.757 51 A CB 0.050 19.076 19.000 0.043 0.000 0.991 51 A HN 0.399 nan 8.150 nan 0.000 0.503 52 T N 0.237 114.815 114.554 0.040 0.000 2.889 52 T HA 0.541 4.891 4.350 0.000 0.000 0.291 52 T C -0.216 174.514 174.700 0.050 0.000 0.995 52 T CA -0.701 61.424 62.100 0.042 0.000 1.092 52 T CB 0.991 69.884 68.868 0.041 0.000 0.954 52 T HN 0.541 nan 8.240 nan 0.000 0.506 53 V N 3.206 123.146 119.914 0.044 0.000 2.459 53 V HA 0.602 4.722 4.120 0.000 0.000 0.295 53 V C 0.047 176.157 176.094 0.027 0.000 1.029 53 V CA -0.781 61.545 62.300 0.043 0.000 0.874 53 V CB 1.478 33.318 31.823 0.028 0.000 0.985 53 V HN 0.939 nan 8.190 nan 0.000 0.438 54 K N 2.245 122.668 120.400 0.039 0.000 2.482 54 K HA 0.668 4.988 4.320 0.000 0.000 0.251 54 K C -0.109 176.412 176.600 -0.130 0.000 0.936 54 K CA -0.431 55.821 56.287 -0.058 0.000 0.791 54 K CB 2.278 34.776 32.500 -0.004 0.000 1.213 54 K HN 0.905 nan 8.250 nan 0.000 0.428 55 G N 1.885 110.520 108.800 -0.275 0.000 2.389 55 G HA2 0.505 4.465 3.960 0.000 0.000 0.317 55 G HA3 0.505 4.465 3.960 0.000 0.000 0.317 55 G C -1.445 173.147 174.900 -0.514 0.000 1.137 55 G CA -0.196 44.773 45.100 -0.219 0.000 0.870 55 G HN 0.424 nan 8.290 nan 0.000 0.496 56 Y N 0.708 121.048 120.300 0.067 0.000 2.406 56 Y HA 0.472 5.022 4.550 0.000 0.000 0.340 56 Y C -0.397 175.540 175.900 0.063 0.000 0.975 56 Y CA -1.104 57.063 58.100 0.112 0.000 1.056 56 Y CB 2.618 41.209 38.460 0.219 0.000 1.210 56 Y HN 0.349 nan 8.280 nan 0.000 0.448 57 L N 3.529 124.836 121.223 0.140 0.000 2.349 57 L HA 0.839 5.179 4.340 0.000 0.000 0.278 57 L C -0.066 176.866 176.870 0.102 0.000 0.996 57 L CA 0.096 54.941 54.840 0.008 0.000 0.825 57 L CB 0.754 42.791 42.059 -0.037 0.000 1.243 57 L HN 0.821 nan 8.230 nan 0.000 0.412 58 G N 5.747 114.602 108.800 0.091 0.000 2.705 58 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 58 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 58 G C -2.497 172.586 174.900 0.305 0.000 1.285 58 G CA -0.418 44.782 45.100 0.167 0.000 0.800 58 G HN 0.490 nan 8.290 nan 0.000 0.611 59 P HA -0.064 nan 4.420 nan 0.000 0.217 59 P C 1.527 178.862 177.300 0.058 0.000 1.148 59 P CA 1.817 64.997 63.100 0.133 0.000 0.828 59 P CB 0.087 31.842 31.700 0.091 0.000 0.783 60 E N -0.539 119.702 120.200 0.069 0.000 2.204 60 E HA -0.165 4.185 4.350 0.000 0.000 0.195 60 E C 1.678 178.299 176.600 0.036 0.000 0.990 60 E CA 1.079 57.502 56.400 0.039 0.000 0.821 60 E CB -0.710 29.017 29.700 0.045 0.000 0.750 60 E HN 0.471 nan 8.360 nan 0.000 0.477 61 Q N -0.484 119.372 119.800 0.093 0.000 2.247 61 Q HA 0.237 4.577 4.340 0.000 0.000 0.211 61 Q C 1.729 177.719 176.000 -0.018 0.000 0.861 61 Q CA -0.207 55.668 55.803 0.121 0.000 0.949 61 Q CB 0.400 29.322 28.738 0.307 0.000 1.115 61 Q HN 0.261 nan 8.270 nan 0.000 0.507 62 L N 1.974 123.113 121.223 -0.140 0.000 2.017 62 L HA -0.112 4.228 4.340 0.000 0.000 0.208 62 L C -0.626 175.996 176.870 -0.412 0.000 1.073 62 L CA 1.354 55.928 54.840 -0.443 0.000 0.745 62 L CB -0.816 40.929 42.059 -0.525 0.000 0.894 62 L HN 0.168 nan 8.230 nan 0.000 0.432 63 P HA -0.176 nan 4.420 nan 0.000 0.218 63 P C 0.736 177.761 177.300 -0.459 0.000 1.149 63 P CA 1.463 64.181 63.100 -0.636 0.000 0.817 63 P CB -0.167 30.988 31.700 -0.908 0.000 0.785 64 D N -0.528 119.638 120.400 -0.389 0.000 2.144 64 D HA -0.127 4.513 4.640 0.000 0.000 0.199 64 D C 2.086 177.973 176.300 -0.689 0.000 0.984 64 D CA 0.907 54.672 54.000 -0.391 0.000 0.834 64 D CB -0.602 40.061 40.800 -0.228 0.000 0.955 64 D HN 0.204 nan 8.370 nan 0.000 0.465 65 C N 0.748 119.452 119.300 -0.992 0.000 2.440 65 C HA -0.029 4.431 4.460 0.000 0.000 0.278 65 C C 2.730 177.495 174.990 -0.375 0.000 1.295 65 C CA 0.271 58.718 59.018 -0.950 0.000 1.738 65 C CB -1.125 26.249 27.740 -0.609 0.000 1.987 65 C HN 0.262 nan 8.230 nan 0.000 0.492 66 L N -0.035 121.011 121.223 -0.294 0.000 2.270 66 L HA 0.086 4.426 4.340 0.000 0.000 0.210 66 L C 1.211 178.029 176.870 -0.087 0.000 1.104 66 L CA 0.570 55.325 54.840 -0.141 0.000 0.804 66 L CB -0.517 41.481 42.059 -0.103 0.000 0.937 66 L HN 0.211 nan 8.230 nan 0.000 0.450 67 K N 0.782 121.111 120.400 -0.119 0.000 2.451 67 K HA 0.191 4.511 4.320 0.000 0.000 0.280 67 K C 0.986 177.568 176.600 -0.030 0.000 1.020 67 K CA 0.736 56.989 56.287 -0.057 0.000 1.008 67 K CB 0.450 32.906 32.500 -0.073 0.000 0.917 67 K HN 0.250 nan 8.250 nan 0.000 0.478 68 G N 2.091 110.890 108.800 -0.002 0.000 2.143 68 G HA2 -0.272 3.688 3.960 0.000 0.000 0.249 68 G HA3 -0.272 3.688 3.960 0.000 0.000 0.249 68 G C 0.161 175.071 174.900 0.016 0.000 0.981 68 G CA -0.235 44.870 45.100 0.009 0.000 0.665 68 G HN 0.626 nan 8.290 nan 0.000 0.528 69 C N 0.890 120.201 119.300 0.018 0.000 2.536 69 C HA 0.486 4.946 4.460 0.000 0.000 0.396 69 C C 1.603 176.616 174.990 0.039 0.000 1.279 69 C CA -0.118 58.917 59.018 0.028 0.000 2.148 69 C CB 0.966 28.723 27.740 0.029 0.000 2.584 69 C HN 0.491 nan 8.230 nan 0.000 0.579 70 D N 0.606 121.029 120.400 0.039 0.000 2.201 70 D HA 0.053 4.693 4.640 0.000 0.000 0.209 70 D C 0.131 176.462 176.300 0.052 0.000 0.961 70 D CA 1.319 55.343 54.000 0.041 0.000 0.861 70 D CB 0.331 41.150 40.800 0.031 0.000 0.997 70 D HN 0.336 nan 8.370 nan 0.000 0.486 71 V N 1.347 121.292 119.914 0.051 0.000 2.709 71 V HA 0.351 4.471 4.120 0.000 0.000 0.308 71 V C -0.275 175.858 176.094 0.065 0.000 1.062 71 V CA -0.821 61.514 62.300 0.059 0.000 0.901 71 V CB 2.874 34.719 31.823 0.037 0.000 1.003 71 V HN -0.245 nan 8.190 nan 0.000 0.425 72 V N 4.665 124.628 119.914 0.082 0.000 2.487 72 V HA 0.581 4.701 4.120 0.000 0.000 0.298 72 V C -0.442 175.701 176.094 0.082 0.000 1.028 72 V CA -0.596 61.752 62.300 0.079 0.000 0.860 72 V CB 2.027 33.904 31.823 0.090 0.000 0.991 72 V HN 0.623 nan 8.190 nan 0.000 0.427 73 V N 6.025 125.979 119.914 0.067 0.000 2.495 73 V HA 0.530 4.650 4.120 0.000 0.000 0.298 73 V C -0.217 175.910 176.094 0.055 0.000 1.031 73 V CA -0.414 61.920 62.300 0.056 0.000 0.871 73 V CB 1.942 33.783 31.823 0.030 0.000 0.988 73 V HN 0.713 nan 8.190 nan 0.000 0.432 74 I N 7.036 127.635 120.570 0.047 0.000 2.503 74 I HA 0.288 4.458 4.170 0.000 0.000 0.277 74 I C -1.546 174.583 176.117 0.021 0.000 1.078 74 I CA -1.539 59.789 61.300 0.047 0.000 1.184 74 I CB 2.106 40.137 38.000 0.052 0.000 1.353 74 I HN 0.476 nan 8.210 nan 0.000 0.490 75 P HA -0.031 nan 4.420 nan 0.000 0.231 75 P C 0.768 178.071 177.300 0.005 0.000 1.168 75 P CA 0.335 63.437 63.100 0.002 0.000 0.779 75 P CB 0.300 32.000 31.700 0.000 0.000 0.844 76 A N 0.446 123.280 122.820 0.023 0.000 2.609 76 A HA 0.388 4.708 4.320 0.000 0.000 0.232 76 A C 0.889 178.474 177.584 0.001 0.000 1.041 76 A CA 1.157 53.208 52.037 0.023 0.000 0.753 76 A CB -0.964 18.066 19.000 0.050 0.000 0.966 76 A HN 0.445 nan 8.150 nan 0.000 0.510 77 G N -0.391 108.406 108.800 -0.005 0.000 2.337 77 G HA2 0.455 4.415 3.960 0.000 0.000 0.310 77 G HA3 0.455 4.415 3.960 0.000 0.000 0.310 77 G C -1.140 173.752 174.900 -0.014 0.000 1.534 77 G CA -0.357 44.732 45.100 -0.019 0.000 0.982 77 G HN 1.293 nan 8.290 nan 0.000 0.672 78 V N 2.818 122.721 119.914 -0.018 0.000 2.546 78 V HA 0.572 4.692 4.120 0.000 0.000 0.284 78 V C -1.227 174.862 176.094 -0.009 0.000 1.050 78 V CA -0.896 61.398 62.300 -0.011 0.000 0.981 78 V CB 1.433 33.249 31.823 -0.012 0.000 0.990 78 V HN 0.731 nan 8.190 nan 0.000 0.474 79 P HA 0.303 nan 4.420 nan 0.000 0.276 79 P C -0.538 176.761 177.300 -0.001 0.000 1.244 79 P CA -0.656 62.442 63.100 -0.002 0.000 0.801 79 P CB 0.874 32.574 31.700 -0.000 0.000 1.006 80 R N 1.209 121.709 120.500 0.001 0.000 2.594 80 R HA 0.232 4.572 4.340 0.000 0.000 0.272 80 R C 0.644 176.944 176.300 0.000 0.000 1.074 80 R CA -0.195 55.905 56.100 0.000 0.000 1.105 80 R CB 0.420 30.720 30.300 -0.000 0.000 1.008 80 R HN 0.398 nan 8.270 nan 0.000 0.472 81 K N 2.338 122.738 120.400 -0.000 0.000 2.123 81 K HA 0.343 4.663 4.320 0.000 0.000 0.248 81 K C -2.364 174.235 176.600 -0.001 0.000 0.969 81 K CA -2.275 54.012 56.287 -0.000 0.000 0.882 81 K CB 1.046 33.546 32.500 0.000 0.000 1.080 81 K HN 0.296 nan 8.250 nan 0.000 0.441 82 P HA -0.046 nan 4.420 nan 0.000 0.262 82 P C 0.629 177.927 177.300 -0.003 0.000 1.182 82 P CA 1.099 64.198 63.100 -0.003 0.000 0.761 82 P CB 0.313 32.012 31.700 -0.002 0.000 0.795 83 G N 2.127 110.924 108.800 -0.005 0.000 2.258 83 G HA2 -0.284 3.676 3.960 0.000 0.000 0.233 83 G HA3 -0.284 3.676 3.960 0.000 0.000 0.233 83 G C 0.169 175.065 174.900 -0.006 0.000 1.006 83 G CA 0.119 45.215 45.100 -0.006 0.000 0.620 83 G HN 0.606 nan 8.290 nan 0.000 0.511 84 M N 1.787 121.384 119.600 -0.005 0.000 2.274 84 M HA 0.642 5.122 4.480 0.000 0.000 0.344 84 M C 0.527 176.821 176.300 -0.009 0.000 1.161 84 M CA 0.083 55.380 55.300 -0.005 0.000 1.126 84 M CB 1.443 34.042 32.600 -0.002 0.000 1.522 84 M HN 0.177 nan 8.290 nan 0.000 0.461 85 T N 1.374 115.922 114.554 -0.010 0.000 2.936 85 T HA 0.415 4.765 4.350 0.000 0.000 0.282 85 T C 1.037 175.728 174.700 -0.015 0.000 1.003 85 T CA -0.498 61.591 62.100 -0.018 0.000 1.005 85 T CB 1.125 69.980 68.868 -0.022 0.000 1.097 85 T HN 0.841 nan 8.240 nan 0.000 0.532 86 R N 0.522 121.006 120.500 -0.025 0.000 2.115 86 R HA -0.038 4.302 4.340 0.000 0.000 0.230 86 R C 1.538 177.840 176.300 0.004 0.000 1.111 86 R CA 1.289 57.380 56.100 -0.016 0.000 0.976 86 R CB -0.010 30.268 30.300 -0.035 0.000 0.870 86 R HN 0.627 nan 8.270 nan 0.000 0.445 87 D N 0.538 120.935 120.400 -0.006 0.000 2.312 87 D HA -0.104 4.536 4.640 0.000 0.000 0.211 87 D C 0.806 177.136 176.300 0.050 0.000 0.964 87 D CA 0.849 54.858 54.000 0.015 0.000 0.877 87 D CB 0.032 40.805 40.800 -0.044 0.000 0.924 87 D HN 0.153 nan 8.370 nan 0.000 0.515 88 D N 0.179 120.597 120.400 0.029 0.000 2.310 88 D HA -0.090 4.550 4.640 0.000 0.000 0.212 88 D C 1.613 177.938 176.300 0.042 0.000 0.965 88 D CA 0.298 54.319 54.000 0.034 0.000 0.879 88 D CB 0.220 41.030 40.800 0.016 0.000 0.921 88 D HN 0.197 nan 8.370 nan 0.000 0.510 89 L N -0.379 120.868 121.223 0.041 0.000 2.592 89 L HA 0.115 4.455 4.340 0.000 0.000 0.227 89 L C 1.487 178.370 176.870 0.022 0.000 1.127 89 L CA 0.096 54.947 54.840 0.019 0.000 0.884 89 L CB -0.652 41.409 42.059 0.003 0.000 1.065 89 L HN -0.074 nan 8.230 nan 0.000 0.457 90 F N 0.956 120.855 119.950 -0.084 0.000 2.051 90 F HA -0.230 4.297 4.527 0.000 0.000 0.296 90 F C 2.288 177.992 175.800 -0.160 0.000 1.122 90 F CA 1.693 59.614 58.000 -0.131 0.000 1.201 90 F CB -0.085 38.844 39.000 -0.119 0.000 0.978 90 F HN 0.204 nan 8.300 nan 0.000 0.472 91 N N -0.392 118.289 118.700 -0.032 0.000 2.104 91 N HA -0.194 4.546 4.740 0.000 0.000 0.190 91 N C 2.030 177.421 175.510 -0.198 0.000 1.024 91 N CA 1.952 54.920 53.050 -0.137 0.000 0.853 91 N CB -1.058 37.462 38.487 0.056 0.000 1.008 91 N HN 0.373 nan 8.380 nan 0.000 0.424 92 T N 0.983 115.464 114.554 -0.121 0.000 2.812 92 T HA -0.014 4.336 4.350 0.000 0.000 0.264 92 T C 1.443 176.051 174.700 -0.153 0.000 1.042 92 T CA 1.072 63.113 62.100 -0.098 0.000 1.140 92 T CB -0.012 68.827 68.868 -0.047 0.000 0.870 92 T HN 0.118 nan 8.240 nan 0.000 0.445 93 N N 0.947 119.523 118.700 -0.206 0.000 2.416 93 N HA 0.226 4.966 4.740 0.000 0.000 0.177 93 N C 1.924 177.233 175.510 -0.333 0.000 1.036 93 N CA 0.937 53.864 53.050 -0.205 0.000 0.901 93 N CB -0.467 37.930 38.487 -0.150 0.000 0.976 93 N HN 0.483 nan 8.380 nan 0.000 0.444 94 A N 0.516 122.948 122.820 -0.646 0.000 1.898 94 A HA -0.148 4.173 4.320 0.000 0.000 0.216 94 A C 2.360 179.637 177.584 -0.511 0.000 1.181 94 A CA 2.250 53.714 52.037 -0.955 0.000 0.620 94 A CB -1.187 16.517 19.000 -2.160 0.000 0.819 94 A HN 0.464 nan 8.150 nan 0.000 0.442 95 T N -1.359 113.040 114.554 -0.259 0.000 2.777 95 T HA -0.082 4.268 4.350 0.000 0.000 0.266 95 T C 1.845 176.555 174.700 0.017 0.000 1.040 95 T CA 1.404 63.535 62.100 0.053 0.000 1.141 95 T CB -0.635 68.284 68.868 0.085 0.000 0.868 95 T HN 0.313 nan 8.240 nan 0.000 0.444 96 I N 1.079 121.629 120.570 -0.033 0.000 2.127 96 I HA -0.166 4.004 4.170 0.000 0.000 0.241 96 I C 2.765 178.886 176.117 0.007 0.000 1.075 96 I CA 1.179 62.478 61.300 -0.002 0.000 1.334 96 I CB -0.493 37.498 38.000 -0.015 0.000 1.040 96 I HN 0.130 nan 8.210 nan 0.000 0.405 97 V N 0.884 120.778 119.914 -0.032 0.000 2.407 97 V HA -0.299 3.821 4.120 0.000 0.000 0.248 97 V C 2.662 178.783 176.094 0.044 0.000 1.055 97 V CA 1.958 64.255 62.300 -0.005 0.000 1.049 97 V CB -0.979 30.813 31.823 -0.052 0.000 0.662 97 V HN 0.513 nan 8.190 nan 0.000 0.455 98 A N -0.521 122.340 122.820 0.067 0.000 1.902 98 A HA -0.232 4.088 4.320 0.000 0.000 0.217 98 A C 2.409 180.047 177.584 0.089 0.000 1.181 98 A CA 2.532 54.646 52.037 0.128 0.000 0.623 98 A CB -0.984 18.160 19.000 0.240 0.000 0.818 98 A HN 0.483 nan 8.150 nan 0.000 0.443 99 T N 0.452 115.048 114.554 0.071 0.000 2.708 99 T HA -0.098 4.252 4.350 0.000 0.000 0.266 99 T C 1.818 176.532 174.700 0.023 0.000 1.037 99 T CA 1.603 63.731 62.100 0.047 0.000 1.146 99 T CB -0.375 68.525 68.868 0.053 0.000 0.865 99 T HN 0.372 nan 8.240 nan 0.000 0.435 100 L N 1.003 122.246 121.223 0.034 0.000 2.072 100 L HA -0.059 4.281 4.340 0.000 0.000 0.205 100 L C 3.032 179.920 176.870 0.030 0.000 1.079 100 L CA 1.589 56.441 54.840 0.019 0.000 0.752 100 L CB -1.065 41.023 42.059 0.049 0.000 0.906 100 L HN 0.444 nan 8.230 nan 0.000 0.436 101 T N -2.931 111.669 114.554 0.077 0.000 2.985 101 T HA 0.023 4.373 4.350 0.000 0.000 0.266 101 T C 1.922 176.613 174.700 -0.015 0.000 1.076 101 T CA 0.711 62.909 62.100 0.163 0.000 1.135 101 T CB -0.118 68.922 68.868 0.287 0.000 0.890 101 T HN 0.261 nan 8.240 nan 0.000 0.480 102 A N 1.877 124.644 122.820 -0.089 0.000 1.898 102 A HA 0.371 4.691 4.320 0.000 0.000 0.216 102 A C 2.818 180.182 177.584 -0.366 0.000 1.181 102 A CA 1.665 53.524 52.037 -0.296 0.000 0.620 102 A CB -1.386 17.550 19.000 -0.105 0.000 0.819 102 A HN 0.714 nan 8.150 nan 0.000 0.442 103 A N -0.858 121.859 122.820 -0.171 0.000 1.908 103 A HA -0.201 4.119 4.320 0.000 0.000 0.218 103 A C 2.311 179.821 177.584 -0.123 0.000 1.181 103 A CA 1.762 53.739 52.037 -0.099 0.000 0.627 103 A CB -1.322 17.656 19.000 -0.037 0.000 0.818 103 A HN 0.600 nan 8.150 nan 0.000 0.445 104 C N -1.092 118.151 119.300 -0.095 0.000 2.429 104 C HA 0.060 4.520 4.460 0.000 0.000 0.277 104 C C 3.319 178.185 174.990 -0.206 0.000 1.262 104 C CA 0.728 59.734 59.018 -0.020 0.000 1.733 104 C CB -1.365 26.493 27.740 0.197 0.000 2.010 104 C HN 0.707 nan 8.230 nan 0.000 0.483 105 A N -0.184 122.253 122.820 -0.638 0.000 1.933 105 A HA -0.243 4.077 4.320 0.000 0.000 0.218 105 A C 2.089 179.326 177.584 -0.578 0.000 1.175 105 A CA 1.669 53.089 52.037 -1.029 0.000 0.628 105 A CB -0.500 17.680 19.000 -1.366 0.000 0.814 105 A HN 0.775 nan 8.150 nan 0.000 0.444 106 Q N -1.778 117.673 119.800 -0.582 0.000 2.089 106 Q HA -0.087 4.253 4.340 0.000 0.000 0.195 106 Q C 1.813 177.512 176.000 -0.503 0.000 0.963 106 Q CA 1.522 56.988 55.803 -0.561 0.000 0.834 106 Q CB -0.106 28.156 28.738 -0.794 0.000 0.906 106 Q HN 0.917 nan 8.270 nan 0.000 0.452 107 H N -1.551 117.436 119.070 -0.138 0.000 2.520 107 H HA 0.111 4.667 4.556 0.000 0.000 0.279 107 H C 0.630 175.921 175.328 -0.063 0.000 0.990 107 H CA 0.478 56.469 56.048 -0.096 0.000 1.288 107 H CB 0.639 30.334 29.762 -0.113 0.000 1.446 107 H HN 0.294 nan 8.280 nan 0.000 0.538 108 C N -0.269 119.056 119.300 0.042 0.000 3.517 108 C HA 0.320 4.780 4.460 0.000 0.000 0.202 108 C C -1.830 173.207 174.990 0.079 0.000 1.370 108 C CA -1.799 57.252 59.018 0.055 0.000 1.308 108 C CB 0.856 28.634 27.740 0.064 0.000 1.840 108 C HN 0.189 nan 8.230 nan 0.000 0.525 109 P HA -0.073 nan 4.420 nan 0.000 0.223 109 P C 0.752 178.156 177.300 0.174 0.000 1.151 109 P CA 1.502 64.671 63.100 0.116 0.000 0.787 109 P CB 0.306 32.017 31.700 0.017 0.000 0.788 110 D N -0.360 120.104 120.400 0.107 0.000 2.339 110 D HA 0.163 4.803 4.640 0.000 0.000 0.217 110 D C 0.878 177.235 176.300 0.094 0.000 1.050 110 D CA 0.049 54.104 54.000 0.092 0.000 0.856 110 D CB 0.462 41.298 40.800 0.060 0.000 0.922 110 D HN 0.130 nan 8.370 nan 0.000 0.518 111 A N 0.792 123.680 122.820 0.113 0.000 2.332 111 A HA 0.334 4.654 4.320 0.000 0.000 0.258 111 A C 0.654 178.310 177.584 0.120 0.000 1.087 111 A CA -0.296 51.804 52.037 0.105 0.000 0.802 111 A CB 0.478 19.540 19.000 0.103 0.000 1.042 111 A HN -0.003 nan 8.150 nan 0.000 0.489 112 M N 1.916 121.593 119.600 0.129 0.000 2.200 112 M HA 0.227 4.708 4.480 0.000 0.000 0.355 112 M C -0.506 175.910 176.300 0.193 0.000 1.283 112 M CA 0.218 55.641 55.300 0.205 0.000 1.124 112 M CB 0.070 32.797 32.600 0.212 0.000 1.625 112 M HN 0.326 nan 8.290 nan 0.000 0.463 113 I N 3.800 124.484 120.570 0.190 0.000 2.330 113 I HA 0.249 4.419 4.170 0.000 0.000 0.289 113 I C -0.552 175.692 176.117 0.211 0.000 1.001 113 I CA -0.391 60.985 61.300 0.127 0.000 1.193 113 I CB 1.016 38.990 38.000 -0.043 0.000 1.345 113 I HN 0.626 nan 8.210 nan 0.000 0.461 114 C N 7.235 126.648 119.300 0.189 0.000 2.281 114 C HA 0.518 4.978 4.460 0.000 0.000 0.323 114 C C 0.339 175.378 174.990 0.083 0.000 1.270 114 C CA -0.764 58.367 59.018 0.188 0.000 1.559 114 C CB 0.318 28.170 27.740 0.187 0.000 2.239 114 C HN 0.397 nan 8.230 nan 0.000 0.488 115 I N 4.446 125.045 120.570 0.049 0.000 2.312 115 I HA 0.301 4.471 4.170 0.000 0.000 0.290 115 I C 0.708 176.799 176.117 -0.043 0.000 1.008 115 I CA -0.212 61.093 61.300 0.008 0.000 1.226 115 I CB 0.882 38.890 38.000 0.013 0.000 1.371 115 I HN 0.705 nan 8.210 nan 0.000 0.468 116 I N 2.633 123.175 120.570 -0.047 0.000 3.339 116 I HA -0.002 4.168 4.170 0.000 0.000 0.285 116 I C 0.994 177.068 176.117 -0.072 0.000 1.201 116 I CA 0.359 61.609 61.300 -0.083 0.000 1.434 116 I CB 0.316 38.273 38.000 -0.071 0.000 1.152 116 I HN 0.450 nan 8.210 nan 0.000 0.443 117 S N 2.612 118.284 115.700 -0.046 0.000 2.784 117 S HA -0.121 4.349 4.470 0.000 0.000 0.322 117 S C 0.195 174.764 174.600 -0.051 0.000 1.234 117 S CA 0.209 58.383 58.200 -0.044 0.000 1.064 117 S CB -0.591 62.584 63.200 -0.040 0.000 0.787 117 S HN 0.303 nan 8.310 nan 0.000 0.506 118 N N 4.006 122.682 118.700 -0.039 0.000 2.492 118 N HA 0.093 4.833 4.740 0.000 0.000 0.262 118 N C -2.308 173.187 175.510 -0.024 0.000 1.202 118 N CA -1.224 51.813 53.050 -0.021 0.000 0.926 118 N CB 0.499 38.983 38.487 -0.005 0.000 1.078 118 N HN 0.348 nan 8.380 nan 0.000 0.454 119 P HA 0.039 nan 4.420 nan 0.000 0.286 119 P C 0.712 177.980 177.300 -0.052 0.000 1.321 119 P CA -0.165 62.931 63.100 -0.007 0.000 0.790 119 P CB 1.324 33.036 31.700 0.020 0.000 0.897 120 V N 3.618 123.471 119.914 -0.101 0.000 2.380 120 V HA -0.280 3.840 4.120 0.000 0.000 0.251 120 V C 2.091 178.023 176.094 -0.269 0.000 1.063 120 V CA 1.984 64.183 62.300 -0.169 0.000 1.055 120 V CB -1.188 30.496 31.823 -0.232 0.000 0.657 120 V HN 0.501 nan 8.190 nan 0.000 0.455 121 N N -0.005 118.476 118.700 -0.365 0.000 2.289 121 N HA -0.101 4.639 4.740 0.000 0.000 0.184 121 N C 1.921 177.386 175.510 -0.074 0.000 1.016 121 N CA 1.660 54.469 53.050 -0.401 0.000 0.872 121 N CB -0.173 38.125 38.487 -0.315 0.000 0.973 121 N HN 0.478 nan 8.380 nan 0.000 0.433 122 S N -1.408 114.272 115.700 -0.033 0.000 2.497 122 S HA 0.080 4.550 4.470 0.000 0.000 0.221 122 S C 1.847 176.480 174.600 0.055 0.000 1.037 122 S CA 0.182 58.414 58.200 0.054 0.000 0.920 122 S CB 0.193 63.489 63.200 0.159 0.000 0.800 122 S HN 0.240 nan 8.310 nan 0.000 0.505 123 T N 2.853 117.411 114.554 0.006 0.000 2.857 123 T HA 0.113 4.463 4.350 0.000 0.000 0.266 123 T C 1.651 176.337 174.700 -0.024 0.000 1.048 123 T CA 0.690 62.773 62.100 -0.029 0.000 1.139 123 T CB -0.165 68.674 68.868 -0.049 0.000 0.874 123 T HN 0.164 nan 8.240 nan 0.000 0.455 124 I N 1.353 121.913 120.570 -0.016 0.000 2.252 124 I HA -0.021 4.149 4.170 0.000 0.000 0.245 124 I C -0.759 175.247 176.117 -0.186 0.000 1.102 124 I CA 1.031 62.316 61.300 -0.025 0.000 1.385 124 I CB -2.008 36.079 38.000 0.145 0.000 1.064 124 I HN 0.144 nan 8.210 nan 0.000 0.414 125 P HA -0.156 nan 4.420 nan 0.000 0.216 125 P C 2.128 179.374 177.300 -0.090 0.000 1.153 125 P CA 1.520 64.382 63.100 -0.396 0.000 0.858 125 P CB 0.061 31.564 31.700 -0.328 0.000 0.789 126 I N -1.216 119.354 120.570 0.001 0.000 2.127 126 I HA -0.282 3.888 4.170 0.000 0.000 0.241 126 I C 2.071 178.247 176.117 0.098 0.000 1.075 126 I CA 1.856 63.209 61.300 0.088 0.000 1.334 126 I CB -1.208 36.840 38.000 0.080 0.000 1.040 126 I HN 0.016 nan 8.210 nan 0.000 0.405 127 T N 0.845 115.445 114.554 0.077 0.000 2.720 127 T HA -0.212 4.138 4.350 0.000 0.000 0.268 127 T C 2.045 176.836 174.700 0.151 0.000 1.037 127 T CA 1.512 63.694 62.100 0.136 0.000 1.144 127 T CB -0.421 68.473 68.868 0.044 0.000 0.864 127 T HN 0.504 nan 8.240 nan 0.000 0.444 128 A N 1.806 124.648 122.820 0.036 0.000 1.883 128 A HA -0.157 4.163 4.320 0.000 0.000 0.217 128 A C 2.347 179.828 177.584 -0.173 0.000 1.186 128 A CA 1.421 53.392 52.037 -0.109 0.000 0.624 128 A CB -0.446 18.518 19.000 -0.061 0.000 0.822 128 A HN 0.322 nan 8.150 nan 0.000 0.444 129 E N -0.226 119.949 120.200 -0.043 0.000 2.106 129 E HA -0.090 4.260 4.350 0.000 0.000 0.192 129 E C 2.203 178.845 176.600 0.070 0.000 0.984 129 E CA 1.164 57.559 56.400 -0.007 0.000 0.806 129 E CB -0.578 29.143 29.700 0.036 0.000 0.750 129 E HN 0.386 nan 8.360 nan 0.000 0.458 130 V N 0.706 120.715 119.914 0.158 0.000 2.427 130 V HA -0.214 3.906 4.120 0.000 0.000 0.248 130 V C 2.061 178.306 176.094 0.251 0.000 1.051 130 V CA 1.399 63.825 62.300 0.210 0.000 1.048 130 V CB -0.543 31.416 31.823 0.226 0.000 0.666 130 V HN 0.107 nan 8.190 nan 0.000 0.456 131 F N 0.648 120.651 119.950 0.089 0.000 2.146 131 F HA -0.098 4.429 4.527 0.000 0.000 0.298 131 F C 2.333 178.210 175.800 0.129 0.000 1.096 131 F CA 1.507 59.587 58.000 0.133 0.000 1.275 131 F CB -0.393 38.733 39.000 0.210 0.000 1.008 131 F HN 0.057 nan 8.300 nan 0.000 0.480 132 K N -0.133 120.373 120.400 0.176 0.000 2.097 132 K HA -0.145 4.175 4.320 0.000 0.000 0.206 132 K C 1.955 178.580 176.600 0.042 0.000 1.049 132 K CA 0.972 57.304 56.287 0.075 0.000 0.933 132 K CB -0.077 32.387 32.500 -0.061 0.000 0.717 132 K HN 0.014 nan 8.250 nan 0.000 0.442 133 K N 0.346 120.757 120.400 0.019 0.000 2.147 133 K HA -0.123 4.197 4.320 0.000 0.000 0.205 133 K C 1.490 177.969 176.600 -0.202 0.000 1.049 133 K CA 1.532 57.766 56.287 -0.088 0.000 0.936 133 K CB -0.330 32.095 32.500 -0.125 0.000 0.722 133 K HN 0.376 nan 8.250 nan 0.000 0.446 134 H N -0.849 118.183 119.070 -0.063 0.000 2.526 134 H HA 0.184 4.740 4.556 0.000 0.000 0.274 134 H C 0.835 176.126 175.328 -0.061 0.000 0.999 134 H CA 0.559 56.547 56.048 -0.099 0.000 1.157 134 H CB 0.376 30.017 29.762 -0.202 0.000 1.407 134 H HN 0.412 nan 8.280 nan 0.000 0.568 135 G N 0.496 109.331 108.800 0.059 0.000 2.160 135 G HA2 -0.274 3.686 3.960 0.000 0.000 0.251 135 G HA3 -0.274 3.686 3.960 0.000 0.000 0.251 135 G C 0.505 175.463 174.900 0.096 0.000 1.008 135 G CA 0.636 45.773 45.100 0.062 0.000 0.724 135 G HN 0.399 nan 8.290 nan 0.000 0.514 136 V N 0.091 120.092 119.914 0.145 0.000 3.070 136 V HA 0.373 4.494 4.120 0.000 0.000 0.355 136 V C 0.173 176.490 176.094 0.371 0.000 1.400 136 V CA -0.780 61.626 62.300 0.175 0.000 1.170 136 V CB -0.193 31.662 31.823 0.052 0.000 1.169 136 V HN 0.476 nan 8.190 nan 0.000 0.554 137 Y N 2.427 122.865 120.300 0.230 0.000 2.496 137 Y HA 0.280 4.830 4.550 0.000 0.000 0.334 137 Y C 0.434 176.401 175.900 0.112 0.000 1.080 137 Y CA 0.030 58.266 58.100 0.227 0.000 1.355 137 Y CB 0.376 38.933 38.460 0.161 0.000 1.193 137 Y HN 0.468 nan 8.280 nan 0.000 0.523 138 N N 8.593 127.167 118.700 -0.210 0.000 2.626 138 N HA 0.274 5.014 4.740 0.000 0.000 0.249 138 N C -1.999 173.091 175.510 -0.700 0.000 1.021 138 N CA -2.031 50.794 53.050 -0.376 0.000 0.886 138 N CB 1.219 39.622 38.487 -0.140 0.000 1.149 138 N HN 0.378 nan 8.380 nan 0.000 0.517 139 P HA -0.145 nan 4.420 nan 0.000 0.222 139 P C -0.087 176.946 177.300 -0.444 0.000 1.142 139 P CA 1.255 63.886 63.100 -0.782 0.000 0.788 139 P CB 0.153 31.514 31.700 -0.565 0.000 0.767 140 N N -0.445 118.044 118.700 -0.352 0.000 2.336 140 N HA 0.072 4.812 4.740 0.000 0.000 0.189 140 N C 1.098 176.432 175.510 -0.293 0.000 1.113 140 N CA 0.005 52.896 53.050 -0.264 0.000 0.858 140 N CB 0.125 38.536 38.487 -0.127 0.000 0.970 140 N HN 0.187 nan 8.380 nan 0.000 0.471 141 K N 0.411 120.600 120.400 -0.352 0.000 2.447 141 K HA 0.301 4.621 4.320 0.000 0.000 0.205 141 K C -0.467 175.915 176.600 -0.364 0.000 1.059 141 K CA 0.097 56.257 56.287 -0.212 0.000 1.065 141 K CB 1.243 33.710 32.500 -0.055 0.000 0.885 141 K HN 0.069 nan 8.250 nan 0.000 0.545 142 I N 1.342 121.524 120.570 -0.647 0.000 2.418 142 I HA 0.342 4.512 4.170 0.000 0.000 0.287 142 I C -1.082 174.697 176.117 -0.564 0.000 1.008 142 I CA -0.832 60.212 61.300 -0.427 0.000 1.104 142 I CB 1.090 38.913 38.000 -0.294 0.000 1.264 142 I HN -0.154 nan 8.210 nan 0.000 0.438 143 F N 3.642 123.615 119.950 0.038 0.000 2.507 143 F HA 0.519 5.046 4.527 0.000 0.000 0.328 143 F C 0.747 176.536 175.800 -0.019 0.000 1.136 143 F CA -0.808 57.222 58.000 0.051 0.000 0.930 143 F CB 1.993 41.092 39.000 0.165 0.000 1.166 143 F HN 0.383 nan 8.300 nan 0.000 0.436 144 G N 2.563 111.451 108.800 0.146 0.000 2.327 144 G HA2 0.461 4.422 3.960 0.000 0.000 0.302 144 G HA3 0.461 4.422 3.960 0.000 0.000 0.302 144 G C -0.722 174.125 174.900 -0.088 0.000 1.113 144 G CA -0.475 44.669 45.100 0.074 0.000 0.921 144 G HN 0.468 nan 8.290 nan 0.000 0.425 145 V N 3.343 123.120 119.914 -0.228 0.000 2.397 145 V HA 0.156 4.276 4.120 0.000 0.000 0.262 145 V C 1.382 177.269 176.094 -0.346 0.000 1.047 145 V CA 0.570 62.607 62.300 -0.439 0.000 1.003 145 V CB 0.543 32.130 31.823 -0.393 0.000 1.037 145 V HN 0.929 nan 8.190 nan 0.000 0.480 146 T N -0.809 113.556 114.554 -0.314 0.000 3.134 146 T HA -0.013 4.337 4.350 0.000 0.000 0.260 146 T C 1.440 176.026 174.700 -0.191 0.000 1.027 146 T CA 0.248 62.199 62.100 -0.248 0.000 0.913 146 T CB 0.053 68.846 68.868 -0.126 0.000 1.046 146 T HN 0.525 nan 8.240 nan 0.000 0.553 147 T N 2.264 116.701 114.554 -0.196 0.000 2.849 147 T HA 0.044 4.394 4.350 0.000 0.000 0.270 147 T C 1.664 176.331 174.700 -0.056 0.000 1.066 147 T CA 0.677 62.729 62.100 -0.080 0.000 1.130 147 T CB -0.355 68.495 68.868 -0.030 0.000 0.864 147 T HN 0.323 nan 8.240 nan 0.000 0.481 148 L N 0.809 121.972 121.223 -0.101 0.000 2.131 148 L HA -0.129 4.211 4.340 0.000 0.000 0.210 148 L C 2.118 178.950 176.870 -0.064 0.000 1.092 148 L CA 1.347 56.147 54.840 -0.067 0.000 0.759 148 L CB -0.352 41.654 42.059 -0.088 0.000 0.903 148 L HN 0.217 nan 8.230 nan 0.000 0.435 149 D N -0.009 120.360 120.400 -0.052 0.000 2.144 149 D HA -0.164 4.476 4.640 0.000 0.000 0.200 149 D C 2.102 178.365 176.300 -0.061 0.000 0.978 149 D CA 1.202 55.184 54.000 -0.030 0.000 0.833 149 D CB 0.011 40.826 40.800 0.025 0.000 0.961 149 D HN 0.297 nan 8.370 nan 0.000 0.470 150 I N 0.556 121.104 120.570 -0.036 0.000 2.252 150 I HA -0.199 3.971 4.170 0.000 0.000 0.245 150 I C 2.530 178.627 176.117 -0.033 0.000 1.102 150 I CA 0.571 61.861 61.300 -0.018 0.000 1.385 150 I CB -0.330 37.681 38.000 0.019 0.000 1.064 150 I HN -0.149 nan 8.210 nan 0.000 0.414 151 V N 0.459 120.359 119.914 -0.023 0.000 2.287 151 V HA -0.302 3.818 4.120 0.000 0.000 0.248 151 V C 2.632 178.630 176.094 -0.160 0.000 1.053 151 V CA 1.945 64.227 62.300 -0.030 0.000 1.027 151 V CB -0.726 31.123 31.823 0.044 0.000 0.646 151 V HN 0.347 nan 8.190 nan 0.000 0.447 152 R N -0.046 120.303 120.500 -0.252 0.000 2.075 152 R HA -0.081 4.259 4.340 0.000 0.000 0.232 152 R C 2.446 178.349 176.300 -0.662 0.000 1.126 152 R CA 1.460 57.215 56.100 -0.575 0.000 0.963 152 R CB -0.631 29.312 30.300 -0.594 0.000 0.858 152 R HN 0.533 nan 8.270 nan 0.000 0.435 153 A N 1.192 123.816 122.820 -0.327 0.000 1.902 153 A HA -0.208 4.112 4.320 0.000 0.000 0.217 153 A C 1.706 179.252 177.584 -0.064 0.000 1.181 153 A CA 1.717 53.658 52.037 -0.159 0.000 0.623 153 A CB -0.696 18.273 19.000 -0.052 0.000 0.818 153 A HN 0.416 nan 8.150 nan 0.000 0.443 154 N N 0.058 118.722 118.700 -0.060 0.000 2.058 154 N HA -0.110 4.630 4.740 0.000 0.000 0.191 154 N C 2.006 177.522 175.510 0.010 0.000 1.037 154 N CA 1.207 54.256 53.050 -0.001 0.000 0.848 154 N CB -0.276 38.212 38.487 0.001 0.000 1.021 154 N HN 0.483 nan 8.380 nan 0.000 0.422 155 A N 0.751 123.541 122.820 -0.050 0.000 1.930 155 A HA -0.098 4.222 4.320 0.000 0.000 0.217 155 A C 1.664 179.355 177.584 0.178 0.000 1.175 155 A CA 1.113 53.159 52.037 0.014 0.000 0.627 155 A CB -0.573 18.395 19.000 -0.053 0.000 0.815 155 A HN 0.187 nan 8.150 nan 0.000 0.443 156 F N -0.282 119.681 119.950 0.021 0.000 2.128 156 F HA -0.060 4.467 4.527 0.000 0.000 0.295 156 F C 2.552 178.388 175.800 0.059 0.000 1.100 156 F CA 0.544 58.559 58.000 0.025 0.000 1.260 156 F CB -1.246 37.756 39.000 0.004 0.000 1.009 156 F HN 0.023 nan 8.300 nan 0.000 0.476 157 V N 0.315 120.389 119.914 0.266 0.000 2.343 157 V HA -0.300 3.820 4.120 0.000 0.000 0.247 157 V C 2.659 178.880 176.094 0.212 0.000 1.051 157 V CA 1.710 64.173 62.300 0.271 0.000 1.036 157 V CB -1.370 30.596 31.823 0.240 0.000 0.654 157 V HN 0.320 nan 8.190 nan 0.000 0.451 158 A N 0.871 123.781 122.820 0.150 0.000 1.883 158 A HA -0.283 4.037 4.320 0.000 0.000 0.217 158 A C 2.236 179.880 177.584 0.100 0.000 1.186 158 A CA 2.110 54.209 52.037 0.104 0.000 0.624 158 A CB -0.525 18.521 19.000 0.077 0.000 0.822 158 A HN 0.799 nan 8.150 nan 0.000 0.444 159 E N -0.334 119.935 120.200 0.115 0.000 2.072 159 E HA -0.095 4.255 4.350 0.000 0.000 0.190 159 E C 1.992 178.645 176.600 0.089 0.000 0.982 159 E CA 0.971 57.424 56.400 0.089 0.000 0.803 159 E CB -0.513 29.239 29.700 0.086 0.000 0.755 159 E HN 0.503 nan 8.360 nan 0.000 0.453 160 L N 0.329 121.628 121.223 0.127 0.000 2.079 160 L HA -0.122 4.218 4.340 0.000 0.000 0.210 160 L C 1.531 178.476 176.870 0.124 0.000 1.081 160 L CA 1.220 56.149 54.840 0.149 0.000 0.752 160 L CB 0.020 42.235 42.059 0.259 0.000 0.896 160 L HN 0.113 nan 8.230 nan 0.000 0.433 161 K N -0.411 120.051 120.400 0.104 0.000 2.498 161 K HA 0.222 4.542 4.320 0.000 0.000 0.207 161 K C 0.980 177.594 176.600 0.023 0.000 1.033 161 K CA 0.630 56.934 56.287 0.028 0.000 1.138 161 K CB 0.504 32.996 32.500 -0.013 0.000 0.860 161 K HN 0.282 nan 8.250 nan 0.000 0.490 162 G N 1.878 110.699 108.800 0.036 0.000 2.244 162 G HA2 -0.297 3.663 3.960 0.000 0.000 0.274 162 G HA3 -0.297 3.663 3.960 0.000 0.000 0.274 162 G C 0.329 175.243 174.900 0.023 0.000 1.002 162 G CA 0.599 45.715 45.100 0.025 0.000 0.740 162 G HN 0.286 nan 8.290 nan 0.000 0.516 163 L N -0.620 120.621 121.223 0.030 0.000 2.468 163 L HA 0.512 4.852 4.340 0.000 0.000 0.254 163 L C 0.594 177.483 176.870 0.032 0.000 1.171 163 L CA -0.667 54.190 54.840 0.028 0.000 0.809 163 L CB 0.430 42.509 42.059 0.033 0.000 1.155 163 L HN 0.168 nan 8.230 nan 0.000 0.473 164 D N 0.098 120.514 120.400 0.027 0.000 2.313 164 D HA 0.218 4.858 4.640 0.000 0.000 0.239 164 D C -1.873 174.445 176.300 0.030 0.000 1.142 164 D CA -1.909 52.107 54.000 0.026 0.000 0.847 164 D CB 1.548 42.361 40.800 0.021 0.000 1.082 164 D HN 0.108 nan 8.370 nan 0.000 0.480 165 P HA -0.092 nan 4.420 nan 0.000 0.219 165 P C 1.025 178.344 177.300 0.032 0.000 1.146 165 P CA 0.945 64.063 63.100 0.029 0.000 0.808 165 P CB 0.098 31.807 31.700 0.014 0.000 0.779 166 A N -0.050 122.789 122.820 0.031 0.000 2.076 166 A HA -0.173 4.147 4.320 0.000 0.000 0.220 166 A C 2.032 179.639 177.584 0.039 0.000 1.160 166 A CA 1.372 53.432 52.037 0.039 0.000 0.653 166 A CB -0.886 18.135 19.000 0.035 0.000 0.801 166 A HN 0.179 nan 8.150 nan 0.000 0.455 167 R N -1.323 119.198 120.500 0.035 0.000 2.397 167 R HA 0.252 4.592 4.340 0.000 0.000 0.241 167 R C -0.550 175.772 176.300 0.038 0.000 0.914 167 R CA -0.091 56.029 56.100 0.033 0.000 1.071 167 R CB 0.613 30.930 30.300 0.027 0.000 1.116 167 R HN 0.282 nan 8.270 nan 0.000 0.524 168 V N 0.652 120.592 119.914 0.043 0.000 2.539 168 V HA 0.318 4.439 4.120 0.000 0.000 0.292 168 V C -0.041 176.084 176.094 0.052 0.000 1.045 168 V CA -0.583 61.748 62.300 0.051 0.000 0.945 168 V CB 1.728 33.587 31.823 0.060 0.000 0.993 168 V HN 0.055 nan 8.190 nan 0.000 0.464 169 S N 3.935 119.668 115.700 0.055 0.000 2.721 169 S HA 0.514 4.984 4.470 0.000 0.000 0.264 169 S C -1.062 173.574 174.600 0.060 0.000 1.161 169 S CA -0.488 57.745 58.200 0.054 0.000 1.113 169 S CB 1.261 64.492 63.200 0.051 0.000 1.079 169 S HN 1.076 nan 8.310 nan 0.000 0.479 170 V N 4.286 124.235 119.914 0.059 0.000 2.513 170 V HA 0.818 4.938 4.120 0.000 0.000 0.299 170 V C -2.853 173.274 176.094 0.056 0.000 1.035 170 V CA -2.385 59.955 62.300 0.066 0.000 0.889 170 V CB 1.268 33.138 31.823 0.078 0.000 0.988 170 V HN 0.672 nan 8.190 nan 0.000 0.440 171 P HA 0.270 nan 4.420 nan 0.000 0.267 171 P C -0.954 176.374 177.300 0.047 0.000 1.205 171 P CA 0.170 63.305 63.100 0.058 0.000 0.765 171 P CB 0.829 32.569 31.700 0.067 0.000 0.828 172 V N 5.157 125.090 119.914 0.033 0.000 2.487 172 V HA 0.495 4.615 4.120 0.000 0.000 0.298 172 V C 0.528 176.621 176.094 -0.003 0.000 1.028 172 V CA -0.547 61.760 62.300 0.013 0.000 0.860 172 V CB 1.290 33.113 31.823 -0.000 0.000 0.991 172 V HN 0.448 nan 8.190 nan 0.000 0.427 173 I N 1.525 122.078 120.570 -0.028 0.000 3.436 173 I HA 1.078 5.248 4.170 0.000 0.000 0.296 173 I C 0.853 176.811 176.117 -0.265 0.000 1.143 173 I CA -0.073 61.164 61.300 -0.105 0.000 1.009 173 I CB 1.897 39.900 38.000 0.005 0.000 1.301 173 I HN 0.882 nan 8.210 nan 0.000 0.503 174 G N 0.445 108.814 108.800 -0.719 0.000 2.833 174 G HA2 0.198 4.158 3.960 0.000 0.000 0.260 174 G HA3 0.198 4.158 3.960 0.000 0.000 0.260 174 G C 0.021 174.714 174.900 -0.344 0.000 1.412 174 G CA -0.008 44.636 45.100 -0.760 0.000 0.986 174 G HN 1.688 nan 8.290 nan 0.000 0.556 175 G N -1.971 106.719 108.800 -0.183 0.000 2.870 175 G HA2 0.605 4.565 3.960 0.000 0.000 0.299 175 G HA3 0.605 4.565 3.960 0.000 0.000 0.299 175 G C -1.263 173.530 174.900 -0.178 0.000 1.324 175 G CA 0.523 45.474 45.100 -0.249 0.000 0.808 175 G HN 1.455 nan 8.290 nan 0.000 0.535 176 H N -0.556 118.306 119.070 -0.346 0.000 2.340 176 H HA 0.707 5.263 4.556 0.000 0.000 0.233 176 H C -0.339 174.878 175.328 -0.185 0.000 1.435 176 H CA 0.217 56.129 56.048 -0.228 0.000 1.389 176 H CB 0.129 29.760 29.762 -0.218 0.000 1.491 176 H HN 0.761 nan 8.280 nan 0.000 0.518 177 A N 2.214 124.848 122.820 -0.310 0.000 2.511 177 A HA 0.537 4.857 4.320 0.000 0.000 0.292 177 A C 0.973 178.438 177.584 -0.199 0.000 1.045 177 A CA -0.141 51.730 52.037 -0.277 0.000 0.870 177 A CB 0.133 19.025 19.000 -0.180 0.000 1.361 177 A HN 1.017 nan 8.150 nan 0.000 0.396 178 G N 2.735 111.421 108.800 -0.189 0.000 2.690 178 G HA2 -0.391 3.570 3.960 0.000 0.000 0.334 178 G HA3 -0.391 3.570 3.960 0.000 0.000 0.334 178 G C 1.064 175.903 174.900 -0.102 0.000 1.250 178 G CA 1.172 46.199 45.100 -0.122 0.000 0.994 178 G HN 1.028 nan 8.290 nan 0.000 0.549 179 K N 1.461 121.814 120.400 -0.079 0.000 2.504 179 K HA 0.067 4.387 4.320 0.000 0.000 0.195 179 K C 2.597 179.158 176.600 -0.065 0.000 1.036 179 K CA 1.418 57.665 56.287 -0.068 0.000 0.984 179 K CB -0.142 32.327 32.500 -0.052 0.000 0.788 179 K HN 0.671 nan 8.250 nan 0.000 0.488 180 T N -1.447 113.060 114.554 -0.077 0.000 3.113 180 T HA 0.115 4.465 4.350 0.000 0.000 0.256 180 T C 0.770 175.411 174.700 -0.098 0.000 1.131 180 T CA -0.019 62.038 62.100 -0.072 0.000 1.074 180 T CB -0.200 68.621 68.868 -0.079 0.000 0.944 180 T HN -0.013 nan 8.240 nan 0.000 0.516 181 I N 2.392 122.901 120.570 -0.101 0.000 2.308 181 I HA 0.329 4.499 4.170 0.000 0.000 0.293 181 I C -0.356 175.720 176.117 -0.068 0.000 1.078 181 I CA -0.545 60.703 61.300 -0.086 0.000 1.292 181 I CB 0.525 38.473 38.000 -0.086 0.000 1.423 181 I HN 0.178 nan 8.210 nan 0.000 0.493 182 I N 9.419 129.950 120.570 -0.065 0.000 2.347 182 I HA 0.262 4.432 4.170 0.000 0.000 0.283 182 I C -2.125 173.982 176.117 -0.017 0.000 1.058 182 I CA -1.905 59.367 61.300 -0.047 0.000 1.202 182 I CB 0.583 38.565 38.000 -0.030 0.000 1.386 182 I HN 0.287 nan 8.210 nan 0.000 0.475 183 P HA 0.162 nan 4.420 nan 0.000 0.276 183 P C -0.677 176.656 177.300 0.054 0.000 1.230 183 P CA -0.142 62.974 63.100 0.026 0.000 0.776 183 P CB 1.205 32.922 31.700 0.028 0.000 0.888 184 L N 4.965 126.229 121.223 0.069 0.000 2.360 184 L HA 0.229 4.569 4.340 0.000 0.000 0.265 184 L C 1.665 178.601 176.870 0.109 0.000 1.066 184 L CA -0.700 54.196 54.840 0.092 0.000 0.929 184 L CB 0.418 42.529 42.059 0.086 0.000 1.306 184 L HN 0.270 nan 8.230 nan 0.000 0.434 185 I N 0.078 120.729 120.570 0.134 0.000 2.493 185 I HA -0.177 3.994 4.170 0.000 0.000 0.254 185 I C 2.286 178.501 176.117 0.164 0.000 1.160 185 I CA 1.031 62.428 61.300 0.162 0.000 1.445 185 I CB -0.665 37.441 38.000 0.176 0.000 1.086 185 I HN 0.505 nan 8.210 nan 0.000 0.433 186 S N 0.642 116.431 115.700 0.148 0.000 2.402 186 S HA -0.232 4.238 4.470 0.000 0.000 0.233 186 S C 1.642 176.300 174.600 0.098 0.000 1.030 186 S CA 1.260 59.532 58.200 0.119 0.000 1.003 186 S CB -0.303 62.961 63.200 0.107 0.000 0.813 186 S HN 0.593 nan 8.310 nan 0.000 0.477 187 Q N -0.323 119.535 119.800 0.096 0.000 2.320 187 Q HA 0.193 4.533 4.340 0.000 0.000 0.201 187 Q C 0.450 176.497 176.000 0.078 0.000 0.910 187 Q CA -0.311 55.540 55.803 0.079 0.000 0.946 187 Q CB 0.063 28.846 28.738 0.075 0.000 1.062 187 Q HN 0.522 nan 8.270 nan 0.000 0.503 188 C N 1.761 121.116 119.300 0.092 0.000 2.657 188 C HA 0.148 4.608 4.460 0.000 0.000 0.420 188 C C 0.614 175.646 174.990 0.069 0.000 1.323 188 C CA 0.261 59.333 59.018 0.091 0.000 1.894 188 C CB 0.093 27.908 27.740 0.124 0.000 2.681 188 C HN 0.234 nan 8.230 nan 0.000 0.613 189 T N 8.937 123.527 114.554 0.060 0.000 2.758 189 T HA 0.454 4.805 4.350 0.000 0.000 0.285 189 T C -2.141 172.587 174.700 0.046 0.000 0.981 189 T CA -0.379 61.749 62.100 0.047 0.000 0.965 189 T CB 1.398 70.291 68.868 0.042 0.000 0.927 189 T HN 0.722 nan 8.240 nan 0.000 0.448 190 P HA 0.195 nan 4.420 nan 0.000 0.297 190 P C 0.885 178.200 177.300 0.025 0.000 1.303 190 P CA -0.580 62.535 63.100 0.025 0.000 0.753 190 P CB 1.020 32.727 31.700 0.012 0.000 1.281 191 K N -0.221 120.185 120.400 0.009 0.000 2.163 191 K HA -0.181 4.139 4.320 0.000 0.000 0.210 191 K C 0.889 177.476 176.600 -0.021 0.000 1.048 191 K CA 2.031 58.318 56.287 -0.000 0.000 0.928 191 K CB -2.014 30.476 32.500 -0.017 0.000 0.716 191 K HN 0.253 nan 8.250 nan 0.000 0.459 192 V N 0.610 120.480 119.914 -0.073 0.000 5.633 192 V HA -0.247 3.873 4.120 0.000 0.000 0.145 192 V C -1.127 174.732 176.094 -0.391 0.000 0.731 192 V CA 0.991 63.156 62.300 -0.226 0.000 0.520 192 V CB -2.257 29.495 31.823 -0.119 0.000 0.164 192 V HN 0.333 nan 8.190 nan 0.000 0.360 193 D N 3.248 123.472 120.400 -0.294 0.000 2.488 193 D HA 0.560 5.200 4.640 0.000 0.000 0.238 193 D C -0.259 175.778 176.300 -0.438 0.000 1.138 193 D CA 0.788 54.652 54.000 -0.228 0.000 0.873 193 D CB 0.286 41.010 40.800 -0.128 0.000 1.183 193 D HN 0.577 nan 8.370 nan 0.000 0.458 194 F N 1.122 121.064 119.950 -0.014 0.000 2.576 194 F HA 0.393 4.920 4.527 0.000 0.000 0.313 194 F C -1.887 173.888 175.800 -0.043 0.000 1.078 194 F CA -2.337 55.649 58.000 -0.022 0.000 0.921 194 F CB 1.087 40.074 39.000 -0.021 0.000 1.232 194 F HN 0.152 nan 8.300 nan 0.000 0.459 195 P HA 0.011 nan 4.420 nan 0.000 0.266 195 P C 0.343 177.658 177.300 0.025 0.000 1.193 195 P CA -0.006 63.127 63.100 0.055 0.000 0.770 195 P CB 0.754 32.480 31.700 0.044 0.000 0.836 196 Q N 2.602 122.372 119.800 -0.050 0.000 2.124 196 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 196 Q C 1.231 177.153 176.000 -0.131 0.000 0.977 196 Q CA 2.308 58.020 55.803 -0.152 0.000 0.850 196 Q CB -0.674 27.958 28.738 -0.177 0.000 0.901 196 Q HN 0.561 nan 8.270 nan 0.000 0.429 197 D N -0.531 119.832 120.400 -0.062 0.000 2.144 197 D HA -0.206 4.434 4.640 0.000 0.000 0.200 197 D C 1.621 177.901 176.300 -0.034 0.000 0.978 197 D CA 1.210 55.186 54.000 -0.039 0.000 0.833 197 D CB -0.623 40.167 40.800 -0.017 0.000 0.961 197 D HN 0.373 nan 8.370 nan 0.000 0.470 198 Q N -0.544 119.252 119.800 -0.008 0.000 2.096 198 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 198 Q C 2.243 178.165 176.000 -0.130 0.000 0.982 198 Q CA 0.833 56.636 55.803 0.000 0.000 0.850 198 Q CB -0.258 28.575 28.738 0.159 0.000 0.901 198 Q HN 0.279 nan 8.270 nan 0.000 0.422 199 L N 0.794 121.933 121.223 -0.141 0.000 2.056 199 L HA -0.165 4.175 4.340 0.000 0.000 0.207 199 L C 2.577 179.393 176.870 -0.089 0.000 1.078 199 L CA 2.106 56.810 54.840 -0.226 0.000 0.749 199 L CB -0.760 41.150 42.059 -0.248 0.000 0.901 199 L HN 0.218 nan 8.230 nan 0.000 0.433 200 S N -1.697 113.980 115.700 -0.038 0.000 2.356 200 S HA -0.222 4.248 4.470 0.000 0.000 0.223 200 S C 2.027 176.657 174.600 0.049 0.000 1.032 200 S CA 1.769 60.036 58.200 0.112 0.000 1.005 200 S CB -1.393 61.860 63.200 0.088 0.000 0.867 200 S HN 0.630 nan 8.310 nan 0.000 0.449 201 T N 0.182 114.728 114.554 -0.014 0.000 2.915 201 T HA 0.067 4.417 4.350 0.000 0.000 0.269 201 T C 1.726 176.392 174.700 -0.058 0.000 1.071 201 T CA 1.038 63.118 62.100 -0.032 0.000 1.132 201 T CB -0.635 68.207 68.868 -0.043 0.000 0.878 201 T HN 0.296 nan 8.240 nan 0.000 0.479 202 L N 1.714 122.877 121.223 -0.101 0.000 2.044 202 L HA 0.068 4.408 4.340 0.000 0.000 0.205 202 L C 2.566 179.427 176.870 -0.015 0.000 1.075 202 L CA 1.873 56.642 54.840 -0.118 0.000 0.747 202 L CB -1.204 40.665 42.059 -0.318 0.000 0.903 202 L HN 0.206 nan 8.230 nan 0.000 0.435 203 T N -0.456 114.105 114.554 0.013 0.000 2.746 203 T HA -0.103 4.248 4.350 0.000 0.000 0.267 203 T C 1.715 176.437 174.700 0.038 0.000 1.039 203 T CA 1.208 63.338 62.100 0.050 0.000 1.142 203 T CB -0.933 67.996 68.868 0.102 0.000 0.866 203 T HN 0.590 nan 8.240 nan 0.000 0.444 204 G N 1.397 110.214 108.800 0.028 0.000 2.440 204 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 204 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 204 G C 1.713 176.626 174.900 0.022 0.000 1.154 204 G CA 0.422 45.531 45.100 0.014 0.000 0.767 204 G HN 0.397 nan 8.290 nan 0.000 0.552 205 R N -0.236 120.278 120.500 0.023 0.000 2.080 205 R HA -0.009 4.331 4.340 0.000 0.000 0.236 205 R C 2.623 179.077 176.300 0.257 0.000 1.137 205 R CA 1.409 57.533 56.100 0.042 0.000 0.943 205 R CB -0.418 29.804 30.300 -0.131 0.000 0.846 205 R HN 0.398 nan 8.270 nan 0.000 0.431 206 I N 0.708 121.440 120.570 0.269 0.000 2.252 206 I HA -0.279 3.891 4.170 0.000 0.000 0.245 206 I C 2.387 178.552 176.117 0.080 0.000 1.102 206 I CA 1.356 62.778 61.300 0.202 0.000 1.385 206 I CB -0.253 37.816 38.000 0.114 0.000 1.064 206 I HN 0.252 nan 8.210 nan 0.000 0.414 207 Q N 0.258 120.079 119.800 0.035 0.000 2.119 207 Q HA -0.202 4.138 4.340 0.000 0.000 0.201 207 Q C 1.232 177.211 176.000 -0.035 0.000 0.972 207 Q CA 1.207 56.995 55.803 -0.025 0.000 0.847 207 Q CB 0.048 28.765 28.738 -0.035 0.000 0.903 207 Q HN 0.290 nan 8.270 nan 0.000 0.433 208 E N -0.716 119.485 120.200 0.002 0.000 2.499 208 E HA 0.188 4.539 4.350 0.000 0.000 0.199 208 E C 0.875 177.490 176.600 0.024 0.000 1.016 208 E CA 0.046 56.442 56.400 -0.008 0.000 0.933 208 E CB 0.358 30.051 29.700 -0.011 0.000 1.050 208 E HN 0.316 nan 8.360 nan 0.000 0.462 209 A N 0.145 123.009 122.820 0.073 0.000 1.940 209 A HA -0.103 4.217 4.320 0.000 0.000 0.219 209 A C 2.242 179.871 177.584 0.074 0.000 1.176 209 A CA 1.789 53.901 52.037 0.125 0.000 0.631 209 A CB -0.841 18.280 19.000 0.202 0.000 0.814 209 A HN 0.371 nan 8.150 nan 0.000 0.446 210 G N -1.306 107.516 108.800 0.038 0.000 2.408 210 G HA2 -0.119 3.842 3.960 0.000 0.000 0.217 210 G HA3 -0.119 3.842 3.960 0.000 0.000 0.217 210 G C 1.539 176.448 174.900 0.016 0.000 1.150 210 G CA 1.589 46.708 45.100 0.032 0.000 0.776 210 G HN 0.440 nan 8.290 nan 0.000 0.542 211 T N 0.813 115.367 114.554 -0.001 0.000 2.857 211 T HA -0.015 4.335 4.350 0.000 0.000 0.266 211 T C 2.235 176.938 174.700 0.006 0.000 1.048 211 T CA 1.119 63.217 62.100 -0.004 0.000 1.139 211 T CB -0.063 68.796 68.868 -0.016 0.000 0.874 211 T HN 0.148 nan 8.240 nan 0.000 0.455 212 E N 0.934 121.143 120.200 0.015 0.000 2.085 212 E HA -0.081 4.270 4.350 0.000 0.000 0.194 212 E C 2.447 179.059 176.600 0.020 0.000 0.994 212 E CA 0.772 57.182 56.400 0.017 0.000 0.801 212 E CB -0.549 29.167 29.700 0.026 0.000 0.743 212 E HN 0.327 nan 8.360 nan 0.000 0.453 213 V N 0.722 120.654 119.914 0.030 0.000 2.379 213 V HA -0.181 3.939 4.120 0.000 0.000 0.245 213 V C 2.585 178.689 176.094 0.017 0.000 1.044 213 V CA 1.075 63.392 62.300 0.028 0.000 1.036 213 V CB -0.511 31.333 31.823 0.036 0.000 0.664 213 V HN 0.047 nan 8.190 nan 0.000 0.453 214 V N 0.065 119.987 119.914 0.014 0.000 2.282 214 V HA -0.337 3.783 4.120 0.000 0.000 0.249 214 V C 2.473 178.570 176.094 0.005 0.000 1.057 214 V CA 2.299 64.604 62.300 0.008 0.000 1.032 214 V CB -0.720 31.105 31.823 0.004 0.000 0.645 214 V HN 0.553 nan 8.190 nan 0.000 0.447 215 K N 0.219 120.621 120.400 0.003 0.000 2.002 215 K HA -0.130 4.191 4.320 0.000 0.000 0.209 215 K C 2.326 178.927 176.600 0.002 0.000 1.048 215 K CA 1.559 57.846 56.287 0.001 0.000 0.930 215 K CB -0.555 31.945 32.500 -0.001 0.000 0.714 215 K HN 0.455 nan 8.250 nan 0.000 0.438 216 A N 1.775 124.598 122.820 0.004 0.000 1.978 216 A HA -0.203 4.117 4.320 0.000 0.000 0.220 216 A C 1.780 179.367 177.584 0.004 0.000 1.170 216 A CA 1.570 53.609 52.037 0.004 0.000 0.636 216 A CB -0.310 18.695 19.000 0.008 0.000 0.810 216 A HN 0.203 nan 8.150 nan 0.000 0.448 217 K N -1.219 119.184 120.400 0.005 0.000 2.486 217 K HA 0.268 4.588 4.320 0.000 0.000 0.194 217 K C 0.843 177.444 176.600 0.002 0.000 1.033 217 K CA 0.510 56.799 56.287 0.004 0.000 1.004 217 K CB -0.235 32.268 32.500 0.005 0.000 0.798 217 K HN 0.640 nan 8.250 nan 0.000 0.495 218 A N 0.614 123.434 122.820 0.001 0.000 2.748 218 A HA -0.226 4.094 4.320 0.000 0.000 0.297 218 A C 1.047 178.631 177.584 -0.000 0.000 1.508 218 A CA 1.180 53.217 52.037 -0.000 0.000 0.799 218 A CB -2.162 16.837 19.000 -0.001 0.000 1.011 218 A HN 0.634 nan 8.150 nan 0.000 0.500 219 G N -3.165 105.635 108.800 0.000 0.000 2.253 219 G HA2 0.217 4.177 3.960 0.000 0.000 0.209 219 G HA3 0.217 4.177 3.960 0.000 0.000 0.209 219 G C 1.043 175.943 174.900 -0.000 0.000 0.997 219 G CA 0.989 46.089 45.100 -0.000 0.000 0.640 219 G HN 2.257 nan 8.290 nan 0.000 0.496 220 A N 0.572 123.392 122.820 -0.000 0.000 2.412 220 A HA 0.690 5.010 4.320 0.000 0.000 0.253 220 A C 1.708 179.291 177.584 -0.000 0.000 1.334 220 A CA 1.627 53.663 52.037 -0.001 0.000 0.929 220 A CB -0.821 18.178 19.000 -0.002 0.000 0.983 220 A HN 2.511 nan 8.150 nan 0.000 0.508 221 G N -1.093 107.708 108.800 0.001 0.000 2.422 221 G HA2 0.223 4.183 3.960 0.000 0.000 0.607 221 G HA3 0.223 4.183 3.960 0.000 0.000 0.607 221 G C -0.023 174.880 174.900 0.004 0.000 1.270 221 G CA -0.179 44.922 45.100 0.002 0.000 0.992 221 G HN 1.346 nan 8.290 nan 0.000 0.499 222 S N -0.685 115.018 115.700 0.006 0.000 2.788 222 S HA 0.878 5.348 4.470 0.000 0.000 0.291 222 S C 0.690 175.297 174.600 0.012 0.000 1.061 222 S CA 0.437 58.643 58.200 0.010 0.000 0.923 222 S CB 0.932 64.139 63.200 0.012 0.000 1.339 222 S HN 2.457 nan 8.310 nan 0.000 0.591 223 A N 1.315 124.145 122.820 0.017 0.000 2.515 223 A HA 0.470 4.790 4.320 0.000 0.000 0.263 223 A C 1.072 178.662 177.584 0.010 0.000 1.096 223 A CA 0.290 52.337 52.037 0.016 0.000 0.769 223 A CB -0.884 18.129 19.000 0.021 0.000 1.040 223 A HN 0.946 nan 8.150 nan 0.000 0.505 224 T N 0.511 115.071 114.554 0.010 0.000 3.058 224 T HA 0.123 4.473 4.350 0.000 0.000 0.247 224 T C 1.570 176.279 174.700 0.015 0.000 0.987 224 T CA 0.528 62.633 62.100 0.008 0.000 1.062 224 T CB -0.412 68.459 68.868 0.005 0.000 1.048 224 T HN 0.324 nan 8.240 nan 0.000 0.468 225 L N 2.308 123.543 121.223 0.021 0.000 2.095 225 L HA 0.076 4.416 4.340 0.000 0.000 0.204 225 L C 3.026 179.931 176.870 0.058 0.000 1.080 225 L CA 1.441 56.302 54.840 0.035 0.000 0.759 225 L CB -0.629 41.446 42.059 0.027 0.000 0.914 225 L HN 0.407 nan 8.230 nan 0.000 0.439 226 S N -0.654 115.072 115.700 0.044 0.000 2.453 226 S HA -0.152 4.318 4.470 0.000 0.000 0.231 226 S C 1.830 176.483 174.600 0.088 0.000 1.005 226 S CA 0.839 59.075 58.200 0.060 0.000 0.949 226 S CB -0.256 62.946 63.200 0.003 0.000 0.774 226 S HN 0.285 nan 8.310 nan 0.000 0.510 227 M N 2.528 122.152 119.600 0.039 0.000 2.287 227 M HA 0.368 4.848 4.480 0.000 0.000 0.266 227 M C 2.136 178.435 176.300 -0.002 0.000 1.079 227 M CA 1.108 56.411 55.300 0.005 0.000 1.146 227 M CB -0.905 31.683 32.600 -0.020 0.000 1.374 227 M HN 0.304 nan 8.290 nan 0.000 0.435 228 A N -0.297 122.530 122.820 0.012 0.000 1.859 228 A HA -0.266 4.054 4.320 0.000 0.000 0.217 228 A C 2.151 179.722 177.584 -0.022 0.000 1.198 228 A CA 2.209 54.242 52.037 -0.006 0.000 0.629 228 A CB -1.652 17.359 19.000 0.017 0.000 0.830 228 A HN 0.702 nan 8.150 nan 0.000 0.446 229 Y N 0.532 120.804 120.300 -0.048 0.000 2.040 229 Y HA -0.236 4.314 4.550 0.000 0.000 0.275 229 Y C 2.724 178.584 175.900 -0.066 0.000 1.171 229 Y CA 2.176 60.250 58.100 -0.043 0.000 1.123 229 Y CB -0.674 37.775 38.460 -0.018 0.000 0.963 229 Y HN 0.320 nan 8.280 nan 0.000 0.493 230 A N 0.045 122.900 122.820 0.057 0.000 1.902 230 A HA -0.099 4.221 4.320 0.000 0.000 0.217 230 A C 2.467 179.980 177.584 -0.119 0.000 1.181 230 A CA 1.738 53.764 52.037 -0.018 0.000 0.623 230 A CB -1.750 17.274 19.000 0.040 0.000 0.818 230 A HN 0.653 nan 8.150 nan 0.000 0.443 231 G N -0.503 108.223 108.800 -0.123 0.000 2.418 231 G HA2 -0.004 3.957 3.960 0.000 0.000 0.217 231 G HA3 -0.004 3.957 3.960 0.000 0.000 0.217 231 G C 1.756 176.518 174.900 -0.229 0.000 1.158 231 G CA 1.490 46.514 45.100 -0.126 0.000 0.771 231 G HN 0.789 nan 8.290 nan 0.000 0.545 232 A N 0.769 123.359 122.820 -0.382 0.000 1.877 232 A HA -0.019 4.301 4.320 0.000 0.000 0.216 232 A C 2.326 179.349 177.584 -0.935 0.000 1.186 232 A CA 1.911 53.490 52.037 -0.763 0.000 0.620 232 A CB -0.505 18.066 19.000 -0.714 0.000 0.822 232 A HN 0.381 nan 8.150 nan 0.000 0.443 233 R N -1.715 118.437 120.500 -0.580 0.000 2.083 233 R HA -0.181 4.159 4.340 0.000 0.000 0.237 233 R C 1.982 178.183 176.300 -0.165 0.000 1.137 233 R CA 2.011 57.916 56.100 -0.326 0.000 0.951 233 R CB -0.535 29.579 30.300 -0.310 0.000 0.851 233 R HN 0.440 nan 8.270 nan 0.000 0.434 234 F N 0.947 120.744 119.950 -0.255 0.000 2.134 234 F HA -0.171 4.356 4.527 0.000 0.000 0.299 234 F C 2.061 177.735 175.800 -0.209 0.000 1.097 234 F CA 1.428 59.309 58.000 -0.198 0.000 1.264 234 F CB -0.320 38.571 39.000 -0.182 0.000 1.001 234 F HN -0.166 nan 8.300 nan 0.000 0.479 235 V N -0.212 119.575 119.914 -0.212 0.000 2.407 235 V HA -0.301 3.819 4.120 0.000 0.000 0.248 235 V C 2.296 178.314 176.094 -0.127 0.000 1.055 235 V CA 1.742 63.908 62.300 -0.222 0.000 1.049 235 V CB -0.806 30.891 31.823 -0.209 0.000 0.662 235 V HN 0.235 nan 8.190 nan 0.000 0.455 236 F N 0.554 120.398 119.950 -0.178 0.000 2.146 236 F HA -0.078 4.449 4.527 0.000 0.000 0.298 236 F C 2.697 178.378 175.800 -0.198 0.000 1.096 236 F CA 1.204 59.110 58.000 -0.157 0.000 1.275 236 F CB -1.434 37.488 39.000 -0.129 0.000 1.008 236 F HN 0.077 nan 8.300 nan 0.000 0.480 237 S N 0.375 116.027 115.700 -0.081 0.000 2.368 237 S HA -0.159 4.312 4.470 0.000 0.000 0.225 237 S C 2.082 176.512 174.600 -0.284 0.000 1.030 237 S CA 0.915 59.001 58.200 -0.189 0.000 0.999 237 S CB -0.632 62.411 63.200 -0.260 0.000 0.844 237 S HN 0.200 nan 8.310 nan 0.000 0.459 238 L N 1.582 122.534 121.223 -0.452 0.000 2.046 238 L HA -0.004 4.336 4.340 0.000 0.000 0.208 238 L C 2.234 178.977 176.870 -0.211 0.000 1.077 238 L CA 1.445 56.023 54.840 -0.437 0.000 0.747 238 L CB -0.750 40.936 42.059 -0.621 0.000 0.896 238 L HN 0.122 nan 8.230 nan 0.000 0.432 239 V N -0.426 119.412 119.914 -0.126 0.000 2.307 239 V HA -0.273 3.847 4.120 0.000 0.000 0.245 239 V C 2.263 178.321 176.094 -0.060 0.000 1.045 239 V CA 1.866 64.131 62.300 -0.058 0.000 1.024 239 V CB -0.628 31.197 31.823 0.003 0.000 0.651 239 V HN 0.416 nan 8.190 nan 0.000 0.449 240 D N 0.486 120.847 120.400 -0.065 0.000 2.116 240 D HA -0.176 4.464 4.640 0.000 0.000 0.193 240 D C 2.219 178.482 176.300 -0.062 0.000 0.998 240 D CA 1.805 55.768 54.000 -0.062 0.000 0.836 240 D CB -0.403 40.359 40.800 -0.062 0.000 0.951 240 D HN 0.434 nan 8.370 nan 0.000 0.449 241 A N 0.439 123.210 122.820 -0.082 0.000 1.940 241 A HA -0.182 4.138 4.320 0.000 0.000 0.219 241 A C 2.292 179.845 177.584 -0.052 0.000 1.176 241 A CA 1.502 53.497 52.037 -0.071 0.000 0.631 241 A CB -0.557 18.383 19.000 -0.100 0.000 0.814 241 A HN 0.183 nan 8.150 nan 0.000 0.446 242 M N -0.681 118.885 119.600 -0.056 0.000 2.175 242 M HA -0.149 4.331 4.480 0.000 0.000 0.264 242 M C 1.772 178.057 176.300 -0.024 0.000 1.063 242 M CA 1.577 56.857 55.300 -0.033 0.000 1.119 242 M CB -0.449 32.132 32.600 -0.032 0.000 1.377 242 M HN 0.531 nan 8.290 nan 0.000 0.415 243 N N -0.777 117.906 118.700 -0.029 0.000 2.396 243 N HA -0.028 4.712 4.740 0.000 0.000 0.180 243 N C 0.943 176.439 175.510 -0.023 0.000 1.028 243 N CA 0.718 53.753 53.050 -0.025 0.000 0.893 243 N CB 0.206 38.675 38.487 -0.030 0.000 0.967 243 N HN 0.533 nan 8.380 nan 0.000 0.440 244 G N 1.129 109.915 108.800 -0.025 0.000 2.198 244 G HA2 -0.197 3.763 3.960 0.000 0.000 0.156 244 G HA3 -0.197 3.763 3.960 0.000 0.000 0.156 244 G C -0.130 174.757 174.900 -0.022 0.000 1.012 244 G CA -0.622 44.466 45.100 -0.020 0.000 0.692 244 G HN 0.185 nan 8.290 nan 0.000 0.492 245 K N 1.299 121.682 120.400 -0.029 0.000 2.368 245 K HA 0.292 4.612 4.320 0.000 0.000 0.282 245 K C 0.164 176.750 176.600 -0.024 0.000 1.035 245 K CA -0.176 56.094 56.287 -0.028 0.000 0.973 245 K CB 0.366 32.845 32.500 -0.035 0.000 0.957 245 K HN 0.215 nan 8.250 nan 0.000 0.474 246 E N 1.747 121.937 120.200 -0.017 0.000 2.349 246 E HA 0.088 4.438 4.350 0.000 0.000 0.262 246 E C 0.542 177.135 176.600 -0.011 0.000 1.088 246 E CA 0.493 56.886 56.400 -0.012 0.000 0.899 246 E CB 0.935 30.630 29.700 -0.007 0.000 1.044 246 E HN 0.925 nan 8.360 nan 0.000 0.420 247 G N 0.930 109.726 108.800 -0.006 0.000 2.283 247 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 247 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 247 G C 0.201 175.098 174.900 -0.004 0.000 1.029 247 G CA 0.418 45.518 45.100 -0.001 0.000 0.840 247 G HN 0.261 nan 8.290 nan 0.000 0.505 248 V N 0.086 119.990 119.914 -0.016 0.000 2.455 248 V HA 0.466 4.586 4.120 0.000 0.000 0.273 248 V C 0.650 176.734 176.094 -0.017 0.000 1.045 248 V CA -0.443 61.840 62.300 -0.028 0.000 0.976 248 V CB 1.591 33.378 31.823 -0.059 0.000 0.993 248 V HN 0.241 nan 8.190 nan 0.000 0.475 249 V N 5.124 125.038 119.914 -0.000 0.000 2.487 249 V HA 0.616 4.736 4.120 0.000 0.000 0.298 249 V C -0.293 175.826 176.094 0.042 0.000 1.028 249 V CA -0.509 61.807 62.300 0.027 0.000 0.860 249 V CB 1.913 33.759 31.823 0.037 0.000 0.991 249 V HN 0.854 nan 8.190 nan 0.000 0.427 250 E N 1.763 122.010 120.200 0.079 0.000 2.356 250 E HA 0.424 4.774 4.350 0.000 0.000 0.275 250 E C -1.348 175.370 176.600 0.196 0.000 0.904 250 E CA -0.427 56.062 56.400 0.147 0.000 0.757 250 E CB 2.295 32.108 29.700 0.188 0.000 1.232 250 E HN 0.654 nan 8.360 nan 0.000 0.442 251 C N 1.149 120.552 119.300 0.171 0.000 2.536 251 C HA 0.687 5.147 4.460 0.000 0.000 0.396 251 C C 0.754 175.832 174.990 0.147 0.000 1.279 251 C CA -0.133 58.969 59.018 0.140 0.000 2.148 251 C CB 0.394 28.183 27.740 0.082 0.000 2.584 251 C HN 0.538 nan 8.230 nan 0.000 0.579 252 S N 0.820 116.612 115.700 0.153 0.000 2.543 252 S HA 0.473 4.943 4.470 0.000 0.000 0.274 252 S C -1.209 173.498 174.600 0.178 0.000 1.149 252 S CA -0.496 57.778 58.200 0.123 0.000 0.866 252 S CB 0.629 63.985 63.200 0.259 0.000 1.111 252 S HN 0.545 nan 8.310 nan 0.000 0.457 253 F N 4.780 124.729 119.950 -0.002 0.000 2.466 253 F HA 0.609 5.136 4.527 0.000 0.000 0.363 253 F C -0.098 175.754 175.800 0.088 0.000 1.109 253 F CA 0.405 58.423 58.000 0.029 0.000 1.161 253 F CB 0.282 39.275 39.000 -0.011 0.000 1.117 253 F HN 0.361 nan 8.300 nan 0.000 0.539 254 V N 5.989 125.809 119.914 -0.156 0.000 3.160 254 V HA 0.321 4.442 4.120 0.000 0.000 0.310 254 V C -0.609 175.394 176.094 -0.151 0.000 1.181 254 V CA -1.292 60.952 62.300 -0.093 0.000 1.047 254 V CB 2.394 34.202 31.823 -0.025 0.000 1.068 254 V HN 0.522 nan 8.190 nan 0.000 0.441 255 K N 1.836 122.156 120.400 -0.134 0.000 2.379 255 K HA 0.394 4.714 4.320 0.000 0.000 0.284 255 K C -0.451 175.984 176.600 -0.275 0.000 1.044 255 K CA 0.431 56.499 56.287 -0.364 0.000 0.974 255 K CB 0.800 33.145 32.500 -0.257 0.000 0.962 255 K HN 0.708 nan 8.250 nan 0.000 0.474 256 S N 1.806 117.324 115.700 -0.305 0.000 2.661 256 S HA 0.295 4.765 4.470 0.000 0.000 0.285 256 S C -0.629 173.874 174.600 -0.161 0.000 1.138 256 S CA -0.601 57.501 58.200 -0.165 0.000 0.855 256 S CB 1.281 64.441 63.200 -0.067 0.000 1.136 256 S HN 0.686 nan 8.310 nan 0.000 0.484 257 Q N 0.810 120.539 119.800 -0.118 0.000 2.057 257 Q HA 0.309 4.649 4.340 0.000 0.000 0.216 257 Q C -0.050 175.880 176.000 -0.116 0.000 0.788 257 Q CA -0.262 55.473 55.803 -0.114 0.000 1.053 257 Q CB -0.017 28.667 28.738 -0.091 0.000 1.210 257 Q HN 0.594 nan 8.270 nan 0.000 0.455 258 E N 1.587 121.708 120.200 -0.132 0.000 2.150 258 E HA 0.018 4.368 4.350 0.000 0.000 0.193 258 E C 0.232 176.681 176.600 -0.252 0.000 0.985 258 E CA 1.278 57.582 56.400 -0.161 0.000 0.814 258 E CB 0.279 29.895 29.700 -0.140 0.000 0.752 258 E HN 0.457 nan 8.360 nan 0.000 0.466 259 T N 0.505 114.855 114.554 -0.340 0.000 2.724 259 T HA 0.147 4.497 4.350 0.000 0.000 0.274 259 T C 0.061 174.638 174.700 -0.205 0.000 0.984 259 T CA -0.551 61.345 62.100 -0.340 0.000 1.024 259 T CB 0.958 69.458 68.868 -0.613 0.000 1.320 259 T HN -0.027 nan 8.240 nan 0.000 0.555 260 D N -0.393 119.918 120.400 -0.149 0.000 2.519 260 D HA 0.111 4.751 4.640 0.000 0.000 0.238 260 D C -0.301 175.962 176.300 -0.062 0.000 1.192 260 D CA -0.317 53.631 54.000 -0.088 0.000 0.835 260 D CB -0.803 39.962 40.800 -0.059 0.000 0.975 260 D HN 0.297 nan 8.370 nan 0.000 0.490 261 C N 0.965 120.216 119.300 -0.082 0.000 2.369 261 C HA 0.434 4.895 4.460 0.000 0.000 0.322 261 C C -1.511 173.470 174.990 -0.015 0.000 1.258 261 C CA -1.764 57.255 59.018 0.002 0.000 1.487 261 C CB 1.509 29.276 27.740 0.044 0.000 2.165 261 C HN 0.084 nan 8.230 nan 0.000 0.483 262 P HA -0.021 nan 4.420 nan 0.000 0.218 262 P C -0.877 176.166 177.300 -0.427 0.000 1.149 262 P CA 1.440 64.444 63.100 -0.160 0.000 0.817 262 P CB 0.050 31.709 31.700 -0.069 0.000 0.785 263 Y N -2.093 118.155 120.300 -0.087 0.000 2.442 263 Y HA 0.610 5.160 4.550 0.000 0.000 0.344 263 Y C -0.445 175.250 175.900 -0.342 0.000 0.976 263 Y CA -0.958 56.915 58.100 -0.379 0.000 1.040 263 Y CB 1.648 39.787 38.460 -0.535 0.000 1.228 263 Y HN -0.272 nan 8.280 nan 0.000 0.451 264 F N 0.940 120.562 119.950 -0.547 0.000 2.672 264 F HA 0.455 4.983 4.527 0.000 0.000 0.311 264 F C -0.892 174.860 175.800 -0.080 0.000 1.113 264 F CA -0.707 57.194 58.000 -0.165 0.000 0.996 264 F CB 1.827 40.800 39.000 -0.044 0.000 1.286 264 F HN 0.314 nan 8.300 nan 0.000 0.441 265 S N 3.066 118.690 115.700 -0.128 0.000 2.480 265 S HA 0.801 5.271 4.470 0.000 0.000 0.286 265 S C -0.643 173.954 174.600 -0.005 0.000 1.180 265 S CA 0.105 58.315 58.200 0.017 0.000 1.075 265 S CB 1.035 64.272 63.200 0.061 0.000 0.996 265 S HN 0.857 nan 8.310 nan 0.000 0.487 266 T N 4.251 118.875 114.554 0.116 0.000 2.802 266 T HA 0.548 4.898 4.350 0.000 0.000 0.311 266 T C -3.051 171.725 174.700 0.127 0.000 1.405 266 T CA -1.182 61.011 62.100 0.155 0.000 1.016 266 T CB 1.450 70.477 68.868 0.265 0.000 1.352 266 T HN 0.337 nan 8.240 nan 0.000 0.498 267 P HA 0.385 nan 4.420 nan 0.000 0.268 267 P C -1.324 176.042 177.300 0.110 0.000 1.205 267 P CA -0.366 62.798 63.100 0.106 0.000 0.771 267 P CB 0.336 32.089 31.700 0.087 0.000 0.858 268 L N 3.761 125.057 121.223 0.121 0.000 2.409 268 L HA 0.376 4.716 4.340 0.000 0.000 0.272 268 L C -0.582 176.344 176.870 0.092 0.000 0.980 268 L CA -0.688 54.227 54.840 0.124 0.000 0.826 268 L CB 1.366 43.541 42.059 0.194 0.000 1.268 268 L HN 0.244 nan 8.230 nan 0.000 0.407 269 L N 4.698 125.962 121.223 0.069 0.000 2.313 269 L HA 0.469 4.809 4.340 0.000 0.000 0.282 269 L C -0.701 176.197 176.870 0.047 0.000 1.092 269 L CA 0.372 55.238 54.840 0.045 0.000 0.831 269 L CB 0.340 42.420 42.059 0.034 0.000 1.159 269 L HN 0.466 nan 8.230 nan 0.000 0.442 270 L N 5.149 126.384 121.223 0.019 0.000 2.344 270 L HA 0.888 5.228 4.340 0.000 0.000 0.272 270 L C 0.691 177.559 176.870 -0.003 0.000 1.035 270 L CA -0.215 54.629 54.840 0.007 0.000 0.807 270 L CB 1.482 43.493 42.059 -0.079 0.000 1.237 270 L HN 0.803 nan 8.230 nan 0.000 0.442 271 G N 0.059 108.863 108.800 0.006 0.000 2.947 271 G HA2 0.277 4.238 3.960 0.000 0.000 0.293 271 G HA3 0.277 4.238 3.960 0.000 0.000 0.293 271 G C -0.106 174.794 174.900 0.000 0.000 1.243 271 G CA -0.475 44.625 45.100 -0.000 0.000 0.802 271 G HN 0.492 nan 8.290 nan 0.000 0.560 272 K N -0.415 119.987 120.400 0.003 0.000 2.211 272 K HA 0.011 4.331 4.320 0.000 0.000 0.203 272 K C 1.423 178.033 176.600 0.017 0.000 1.050 272 K CA 0.819 57.108 56.287 0.004 0.000 0.945 272 K CB 0.129 32.630 32.500 0.002 0.000 0.732 272 K HN 0.255 nan 8.250 nan 0.000 0.451 273 K N 0.051 120.467 120.400 0.027 0.000 2.593 273 K HA 0.056 4.376 4.320 0.000 0.000 0.208 273 K C 0.079 176.721 176.600 0.069 0.000 1.051 273 K CA 0.341 56.650 56.287 0.036 0.000 1.111 273 K CB 0.576 33.088 32.500 0.020 0.000 0.849 273 K HN 0.273 nan 8.250 nan 0.000 0.479 274 G N 1.460 110.323 108.800 0.105 0.000 2.516 274 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 274 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 274 G C -0.419 174.613 174.900 0.221 0.000 1.165 274 G CA -0.225 45.023 45.100 0.245 0.000 1.013 274 G HN 0.317 nan 8.290 nan 0.000 0.590 275 I N 1.376 122.089 120.570 0.238 0.000 2.471 275 I HA 0.460 4.631 4.170 0.000 0.000 0.286 275 I C 0.940 177.100 176.117 0.070 0.000 1.079 275 I CA 0.198 61.595 61.300 0.162 0.000 1.398 275 I CB 1.360 39.448 38.000 0.147 0.000 1.403 275 I HN 0.771 nan 8.210 nan 0.000 0.530 276 E N 6.648 126.884 120.200 0.060 0.000 2.132 276 E HA 0.128 4.478 4.350 0.000 0.000 0.193 276 E C -0.178 176.438 176.600 0.026 0.000 0.951 276 E CA 0.675 57.095 56.400 0.033 0.000 0.843 276 E CB 0.576 30.292 29.700 0.027 0.000 0.807 276 E HN 0.659 nan 8.360 nan 0.000 0.467 277 K N 0.897 121.318 120.400 0.035 0.000 2.513 277 K HA 0.226 4.547 4.320 0.000 0.000 0.251 277 K C -1.053 175.572 176.600 0.041 0.000 0.939 277 K CA -0.657 55.647 56.287 0.028 0.000 0.793 277 K CB 1.580 34.095 32.500 0.024 0.000 1.241 277 K HN -0.131 nan 8.250 nan 0.000 0.431 278 N N 3.780 122.500 118.700 0.033 0.000 2.408 278 N HA 0.093 4.834 4.740 0.000 0.000 0.257 278 N C 0.236 175.772 175.510 0.043 0.000 1.064 278 N CA -0.236 52.840 53.050 0.043 0.000 0.952 278 N CB 0.907 39.410 38.487 0.026 0.000 1.093 278 N HN 0.455 nan 8.380 nan 0.000 0.490 279 L N 2.831 124.088 121.223 0.057 0.000 2.492 279 L HA 0.289 4.629 4.340 0.000 0.000 0.223 279 L C 1.499 178.401 176.870 0.053 0.000 1.132 279 L CA 0.691 55.562 54.840 0.051 0.000 0.850 279 L CB -1.723 40.370 42.059 0.057 0.000 0.966 279 L HN 0.865 nan 8.230 nan 0.000 0.454 280 G N -0.274 108.564 108.800 0.064 0.000 2.796 280 G HA2 -0.298 3.662 3.960 0.000 0.000 0.226 280 G HA3 -0.298 3.662 3.960 0.000 0.000 0.226 280 G C 0.990 175.943 174.900 0.088 0.000 1.381 280 G CA -0.029 45.109 45.100 0.064 0.000 0.867 280 G HN 0.123 nan 8.290 nan 0.000 0.552 281 I N 1.858 122.479 120.570 0.085 0.000 2.439 281 I HA 0.221 4.391 4.170 0.000 0.000 0.251 281 I C 2.185 178.349 176.117 0.079 0.000 1.139 281 I CA 1.770 63.133 61.300 0.104 0.000 1.438 281 I CB -0.896 37.163 38.000 0.098 0.000 1.085 281 I HN 1.857 nan 8.210 nan 0.000 0.427 282 G N 1.218 110.052 108.800 0.057 0.000 2.542 282 G HA2 -0.248 3.712 3.960 0.000 0.000 0.235 282 G HA3 -0.248 3.712 3.960 0.000 0.000 0.235 282 G C -0.185 174.744 174.900 0.048 0.000 1.286 282 G CA -0.484 44.646 45.100 0.050 0.000 0.904 282 G HN 0.132 nan 8.290 nan 0.000 0.577 283 K N 0.578 121.008 120.400 0.049 0.000 2.234 283 K HA 0.686 5.006 4.320 0.000 0.000 0.277 283 K C -0.123 176.513 176.600 0.059 0.000 1.038 283 K CA -0.499 55.817 56.287 0.047 0.000 0.888 283 K CB 0.563 33.089 32.500 0.042 0.000 1.091 283 K HN 0.490 nan 8.250 nan 0.000 0.467 284 I N 1.759 122.365 120.570 0.061 0.000 2.863 284 I HA 0.225 4.395 4.170 0.000 0.000 0.311 284 I C 0.467 176.632 176.117 0.080 0.000 1.026 284 I CA -0.535 60.810 61.300 0.075 0.000 1.077 284 I CB 2.113 40.156 38.000 0.071 0.000 1.262 284 I HN 0.706 nan 8.210 nan 0.000 0.461 285 S N 4.755 120.518 115.700 0.104 0.000 2.693 285 S HA 0.438 4.908 4.470 0.000 0.000 0.276 285 S C -1.733 172.941 174.600 0.123 0.000 1.192 285 S CA -1.111 57.157 58.200 0.113 0.000 0.994 285 S CB 1.393 64.679 63.200 0.143 0.000 1.012 285 S HN 0.460 nan 8.310 nan 0.000 0.550 286 P HA -0.227 nan 4.420 nan 0.000 0.217 286 P C 1.349 178.748 177.300 0.165 0.000 1.158 286 P CA 1.430 64.602 63.100 0.120 0.000 0.887 286 P CB -0.198 31.565 31.700 0.105 0.000 0.792 287 F N 1.465 121.433 119.950 0.031 0.000 2.134 287 F HA -0.154 4.373 4.527 0.000 0.000 0.299 287 F C 2.187 178.007 175.800 0.034 0.000 1.097 287 F CA 1.672 59.689 58.000 0.029 0.000 1.264 287 F CB -0.686 38.331 39.000 0.029 0.000 1.001 287 F HN -0.089 nan 8.300 nan 0.000 0.479 288 E N -0.294 119.962 120.200 0.095 0.000 2.072 288 E HA -0.215 4.135 4.350 0.000 0.000 0.190 288 E C 2.157 178.755 176.600 -0.002 0.000 0.982 288 E CA 1.130 57.526 56.400 -0.007 0.000 0.803 288 E CB -0.389 29.361 29.700 0.083 0.000 0.755 288 E HN 0.519 nan 8.360 nan 0.000 0.453 289 E N 0.740 120.962 120.200 0.037 0.000 2.160 289 E HA -0.209 4.141 4.350 0.000 0.000 0.195 289 E C 1.680 178.285 176.600 0.009 0.000 0.991 289 E CA 0.856 57.274 56.400 0.031 0.000 0.810 289 E CB 0.253 29.978 29.700 0.041 0.000 0.742 289 E HN -0.010 nan 8.360 nan 0.000 0.466 290 K N -0.138 120.256 120.400 -0.010 0.000 2.167 290 K HA -0.003 4.317 4.320 0.000 0.000 0.203 290 K C 2.032 178.594 176.600 -0.063 0.000 1.052 290 K CA 0.652 56.923 56.287 -0.026 0.000 0.956 290 K CB -0.212 32.279 32.500 -0.014 0.000 0.735 290 K HN 0.257 nan 8.250 nan 0.000 0.451 291 M N 0.144 119.666 119.600 -0.130 0.000 2.117 291 M HA -0.177 4.303 4.480 0.000 0.000 0.262 291 M C 1.915 178.197 176.300 -0.030 0.000 1.065 291 M CA 1.317 56.538 55.300 -0.133 0.000 1.114 291 M CB -0.426 32.044 32.600 -0.216 0.000 1.361 291 M HN -0.035 nan 8.290 nan 0.000 0.408 292 I N 0.769 121.351 120.570 0.021 0.000 2.127 292 I HA -0.246 3.924 4.170 0.000 0.000 0.241 292 I C 2.717 178.874 176.117 0.067 0.000 1.075 292 I CA 1.813 63.174 61.300 0.102 0.000 1.334 292 I CB -1.099 36.970 38.000 0.116 0.000 1.040 292 I HN 0.217 nan 8.210 nan 0.000 0.405 293 A N 0.567 123.403 122.820 0.027 0.000 1.903 293 A HA -0.294 4.026 4.320 0.000 0.000 0.219 293 A C 2.190 179.785 177.584 0.017 0.000 1.191 293 A CA 2.468 54.515 52.037 0.016 0.000 0.638 293 A CB -0.886 18.117 19.000 0.005 0.000 0.823 293 A HN 0.603 nan 8.150 nan 0.000 0.451 294 E N -0.375 119.828 120.200 0.005 0.000 2.442 294 E HA 0.374 4.724 4.350 0.000 0.000 0.195 294 E C 1.428 178.033 176.600 0.009 0.000 1.030 294 E CA 1.049 57.450 56.400 0.001 0.000 0.869 294 E CB -0.311 29.378 29.700 -0.017 0.000 0.857 294 E HN 0.403 nan 8.360 nan 0.000 0.505 295 A N 1.054 123.891 122.820 0.028 0.000 1.975 295 A HA 0.093 4.413 4.320 0.000 0.000 0.215 295 A C 1.972 179.608 177.584 0.088 0.000 1.170 295 A CA 0.703 52.768 52.037 0.047 0.000 0.656 295 A CB -0.335 18.703 19.000 0.065 0.000 0.821 295 A HN 0.269 nan 8.150 nan 0.000 0.449 296 I N 0.614 121.247 120.570 0.106 0.000 2.151 296 I HA -0.178 3.992 4.170 0.000 0.000 0.243 296 I C -0.421 175.745 176.117 0.082 0.000 1.080 296 I CA 1.528 62.897 61.300 0.115 0.000 1.339 296 I CB -2.462 35.579 38.000 0.068 0.000 1.039 296 I HN 0.167 nan 8.210 nan 0.000 0.409 297 P HA -0.158 nan 4.420 nan 0.000 0.215 297 P C 1.659 178.979 177.300 0.033 0.000 1.157 297 P CA 1.460 64.580 63.100 0.034 0.000 0.868 297 P CB -0.017 31.694 31.700 0.018 0.000 0.788 298 E N -0.603 119.612 120.200 0.026 0.000 2.038 298 E HA -0.161 4.189 4.350 0.000 0.000 0.195 298 E C 2.101 178.719 176.600 0.030 0.000 1.000 298 E CA 0.930 57.336 56.400 0.011 0.000 0.803 298 E CB -0.710 28.987 29.700 -0.005 0.000 0.750 298 E HN 0.171 nan 8.360 nan 0.000 0.448 299 L N 0.881 122.148 121.223 0.073 0.000 1.989 299 L HA -0.265 4.076 4.340 0.000 0.000 0.211 299 L C 2.482 179.437 176.870 0.142 0.000 1.071 299 L CA 1.528 56.449 54.840 0.136 0.000 0.749 299 L CB -0.321 41.881 42.059 0.239 0.000 0.890 299 L HN 0.083 nan 8.230 nan 0.000 0.431 300 K N -0.469 120.004 120.400 0.121 0.000 2.113 300 K HA -0.211 4.109 4.320 0.000 0.000 0.208 300 K C 2.115 178.754 176.600 0.065 0.000 1.047 300 K CA 1.453 57.801 56.287 0.102 0.000 0.928 300 K CB -0.245 32.299 32.500 0.074 0.000 0.716 300 K HN 0.353 nan 8.250 nan 0.000 0.446 301 A N 0.835 123.676 122.820 0.034 0.000 1.858 301 A HA -0.183 4.137 4.320 0.000 0.000 0.216 301 A C 2.206 179.776 177.584 -0.024 0.000 1.190 301 A CA 2.031 54.067 52.037 -0.003 0.000 0.617 301 A CB -0.736 18.250 19.000 -0.024 0.000 0.827 301 A HN 0.212 nan 8.150 nan 0.000 0.443 302 S N -0.069 115.617 115.700 -0.024 0.000 2.374 302 S HA -0.182 4.288 4.470 0.000 0.000 0.227 302 S C 1.793 176.384 174.600 -0.014 0.000 1.037 302 S CA 1.689 59.858 58.200 -0.052 0.000 1.024 302 S CB -0.579 62.598 63.200 -0.038 0.000 0.861 302 S HN 0.529 nan 8.310 nan 0.000 0.456 303 I N 0.796 121.401 120.570 0.058 0.000 2.202 303 I HA -0.183 3.987 4.170 0.000 0.000 0.242 303 I C 2.332 178.486 176.117 0.060 0.000 1.091 303 I CA 1.164 62.513 61.300 0.081 0.000 1.368 303 I CB -0.202 37.915 38.000 0.195 0.000 1.058 303 I HN 0.120 nan 8.210 nan 0.000 0.410 304 K N 0.913 121.344 120.400 0.053 0.000 2.097 304 K HA -0.150 4.170 4.320 0.000 0.000 0.205 304 K C 1.977 178.592 176.600 0.025 0.000 1.050 304 K CA 1.109 57.424 56.287 0.046 0.000 0.938 304 K CB -0.297 32.223 32.500 0.034 0.000 0.718 304 K HN 0.121 nan 8.250 nan 0.000 0.442 305 K N -0.110 120.266 120.400 -0.040 0.000 2.063 305 K HA -0.138 4.182 4.320 0.000 0.000 0.208 305 K C 2.034 178.656 176.600 0.037 0.000 1.048 305 K CA 1.732 57.945 56.287 -0.123 0.000 0.928 305 K CB -0.411 31.860 32.500 -0.382 0.000 0.713 305 K HN 0.276 nan 8.250 nan 0.000 0.442 306 G N 0.722 109.577 108.800 0.092 0.000 2.421 306 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 306 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 306 G C 1.169 176.210 174.900 0.235 0.000 1.171 306 G CA 0.864 46.106 45.100 0.238 0.000 0.775 306 G HN 0.406 nan 8.290 nan 0.000 0.543 307 E N 0.237 120.521 120.200 0.139 0.000 2.051 307 E HA -0.106 4.244 4.350 0.000 0.000 0.192 307 E C 2.533 179.214 176.600 0.135 0.000 0.991 307 E CA 1.012 57.484 56.400 0.120 0.000 0.799 307 E CB -0.021 29.735 29.700 0.093 0.000 0.748 307 E HN 0.311 nan 8.360 nan 0.000 0.449 308 E N 0.299 120.580 120.200 0.134 0.000 2.153 308 E HA -0.177 4.173 4.350 0.000 0.000 0.194 308 E C 1.846 178.533 176.600 0.146 0.000 0.988 308 E CA 0.542 57.010 56.400 0.112 0.000 0.811 308 E CB -0.281 29.473 29.700 0.089 0.000 0.746 308 E HN 0.244 nan 8.360 nan 0.000 0.466 309 F N 1.423 121.448 119.950 0.125 0.000 2.095 309 F HA -0.235 4.292 4.527 0.000 0.000 0.298 309 F C 2.176 178.022 175.800 0.077 0.000 1.104 309 F CA 1.286 59.375 58.000 0.148 0.000 1.232 309 F CB -0.152 39.012 39.000 0.274 0.000 0.987 309 F HN -0.200 nan 8.300 nan 0.000 0.475 310 V N -0.076 119.883 119.914 0.076 0.000 2.871 310 V HA -0.142 3.978 4.120 0.000 0.000 0.256 310 V C 1.231 177.287 176.094 -0.063 0.000 1.082 310 V CA 1.211 63.487 62.300 -0.040 0.000 1.105 310 V CB -0.600 31.279 31.823 0.094 0.000 0.713 310 V HN 0.144 nan 8.190 nan 0.000 0.473 311 K N 1.168 121.556 120.400 -0.021 0.000 3.277 311 K HA 0.164 4.484 4.320 0.000 0.000 0.280 311 K C 0.660 177.226 176.600 -0.057 0.000 1.182 311 K CA 0.045 56.315 56.287 -0.029 0.000 1.219 311 K CB -0.239 32.262 32.500 0.002 0.000 1.373 311 K HN 0.367 nan 8.250 nan 0.000 0.392 312 N N -0.823 117.810 118.700 -0.112 0.000 2.473 312 N HA 0.022 4.762 4.740 0.000 0.000 0.319 312 N C -0.597 174.810 175.510 -0.173 0.000 0.632 312 N CA 0.437 53.412 53.050 -0.125 0.000 0.968 312 N CB 0.565 38.974 38.487 -0.129 0.000 2.133 312 N HN 0.140 nan 8.380 nan 0.000 1.457 313 M N 0.000 119.417 119.600 -0.305 0.000 2.572 313 M HA 0.000 4.480 4.480 0.000 0.000 0.227 313 M CA 0.000 55.097 55.300 -0.338 0.000 0.988 313 M CB 0.000 32.369 32.600 -0.385 0.000 1.302 313 M HN 0.000 nan 8.290 nan 0.000 0.411