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 1l9r_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLMGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.600 177.584 0.027 0.000 1.274 4 A CA 0.000 52.061 52.037 0.040 0.000 0.836 4 A CB 0.000 19.023 19.000 0.039 0.000 0.831 5 T N -0.914 113.648 114.554 0.013 0.000 2.856 5 T HA 0.441 4.793 4.350 0.003 0.000 0.329 5 T C 1.408 176.103 174.700 -0.008 0.000 1.094 5 T CA 0.714 62.816 62.100 0.003 0.000 1.112 5 T CB 0.704 69.571 68.868 -0.002 0.000 1.009 5 T HN 2.136 nan 8.240 nan 0.000 0.550 6 A N 2.030 124.841 122.820 -0.014 0.000 1.933 6 A HA 0.203 4.525 4.320 0.003 0.000 0.218 6 A C 2.703 180.264 177.584 -0.039 0.000 1.175 6 A CA 1.736 53.756 52.037 -0.028 0.000 0.628 6 A CB -1.477 17.509 19.000 -0.022 0.000 0.814 6 A HN 1.297 nan 8.150 nan 0.000 0.444 7 A N -0.222 122.581 122.820 -0.029 0.000 1.898 7 A HA -0.160 4.162 4.320 0.003 0.000 0.216 7 A C 1.915 179.476 177.584 -0.038 0.000 1.181 7 A CA 1.596 53.613 52.037 -0.032 0.000 0.620 7 A CB -0.510 18.477 19.000 -0.022 0.000 0.819 7 A HN 0.628 nan 8.150 nan 0.000 0.442 8 E N -0.281 119.901 120.200 -0.030 0.000 2.085 8 E HA -0.178 4.174 4.350 0.003 0.000 0.194 8 E C 1.891 178.460 176.600 -0.051 0.000 0.994 8 E CA 1.391 57.775 56.400 -0.027 0.000 0.801 8 E CB -0.306 29.390 29.700 -0.006 0.000 0.743 8 E HN 0.717 nan 8.360 nan 0.000 0.453 9 I N 0.955 121.477 120.570 -0.079 0.000 2.252 9 I HA -0.237 3.935 4.170 0.003 0.000 0.245 9 I C 2.566 178.575 176.117 -0.180 0.000 1.102 9 I CA 0.843 62.036 61.300 -0.177 0.000 1.385 9 I CB -0.344 37.512 38.000 -0.240 0.000 1.064 9 I HN 0.070 nan 8.210 nan 0.000 0.414 10 A N 0.802 123.548 122.820 -0.125 0.000 1.978 10 A HA -0.119 4.203 4.320 0.003 0.000 0.220 10 A C 2.375 179.907 177.584 -0.087 0.000 1.170 10 A CA 1.847 53.821 52.037 -0.105 0.000 0.636 10 A CB -0.641 18.315 19.000 -0.074 0.000 0.810 10 A HN 0.446 nan 8.150 nan 0.000 0.448 11 A N -0.946 121.832 122.820 -0.071 0.000 2.238 11 A HA 0.442 4.764 4.320 0.003 0.000 0.208 11 A C 0.852 178.404 177.584 -0.053 0.000 1.177 11 A CA -0.254 51.751 52.037 -0.054 0.000 0.804 11 A CB -0.360 18.617 19.000 -0.039 0.000 0.823 11 A HN 0.435 nan 8.150 nan 0.000 0.482 12 L N 0.917 122.099 121.223 -0.068 0.000 2.461 12 L HA 0.200 4.542 4.340 0.003 0.000 0.272 12 L C -2.150 174.687 176.870 -0.055 0.000 1.197 12 L CA -1.771 53.038 54.840 -0.052 0.000 0.836 12 L CB 0.294 42.321 42.059 -0.053 0.000 1.105 12 L HN 0.080 nan 8.230 nan 0.000 0.477 13 P HA 0.206 nan 4.420 nan 0.000 0.272 13 P C -1.042 176.226 177.300 -0.055 0.000 1.223 13 P CA -0.385 62.689 63.100 -0.044 0.000 0.784 13 P CB 0.618 32.297 31.700 -0.035 0.000 0.923 14 R N 1.488 121.950 120.500 -0.064 0.000 2.445 14 R HA 0.475 4.816 4.340 0.003 0.000 0.308 14 R C -0.452 175.797 176.300 -0.086 0.000 0.961 14 R CA -0.473 55.579 56.100 -0.080 0.000 0.862 14 R CB 1.162 31.413 30.300 -0.082 0.000 1.144 14 R HN 0.428 nan 8.270 nan 0.000 0.447 15 Q N 2.550 122.282 119.800 -0.114 0.000 2.292 15 Q HA 0.342 4.684 4.340 0.003 0.000 0.270 15 Q C -1.121 174.756 176.000 -0.204 0.000 1.024 15 Q CA -0.727 54.998 55.803 -0.129 0.000 0.768 15 Q CB 1.392 30.065 28.738 -0.109 0.000 1.250 15 Q HN 0.407 nan 8.270 nan 0.000 0.447 16 K N 2.048 122.339 120.400 -0.181 0.000 2.205 16 K HA 0.478 4.800 4.320 0.003 0.000 0.279 16 K C -0.915 175.531 176.600 -0.257 0.000 1.027 16 K CA -0.473 55.678 56.287 -0.226 0.000 0.932 16 K CB 1.687 34.104 32.500 -0.138 0.000 1.032 16 K HN 0.308 nan 8.250 nan 0.000 0.466 17 V N 2.772 122.447 119.914 -0.398 0.000 2.604 17 V HA 0.183 4.305 4.120 0.003 0.000 0.305 17 V C -0.378 175.608 176.094 -0.180 0.000 1.043 17 V CA -0.941 61.150 62.300 -0.348 0.000 0.888 17 V CB 1.800 33.242 31.823 -0.634 0.000 0.995 17 V HN 0.725 nan 8.190 nan 0.000 0.429 18 E N 3.819 123.978 120.200 -0.068 0.000 2.200 18 E HA 0.473 4.825 4.350 0.003 0.000 0.283 18 E C -0.869 175.781 176.600 0.084 0.000 1.015 18 E CA -0.384 56.029 56.400 0.020 0.000 0.819 18 E CB 1.532 31.252 29.700 0.034 0.000 1.081 18 E HN 0.458 nan 8.360 nan 0.000 0.397 19 L N 2.690 123.993 121.223 0.135 0.000 2.439 19 L HA 0.360 4.702 4.340 0.003 0.000 0.261 19 L C 0.079 177.065 176.870 0.194 0.000 1.153 19 L CA -0.634 54.324 54.840 0.198 0.000 0.808 19 L CB 0.753 42.927 42.059 0.190 0.000 1.126 19 L HN 0.353 nan 8.230 nan 0.000 0.460 20 V N -2.385 117.673 119.914 0.240 0.000 2.914 20 V HA 0.518 4.640 4.120 0.003 0.000 0.314 20 V C -0.859 175.373 176.094 0.230 0.000 1.084 20 V CA -1.069 61.357 62.300 0.210 0.000 0.963 20 V CB 1.968 33.922 31.823 0.220 0.000 1.025 20 V HN 0.549 nan 8.190 nan 0.000 0.432 21 D N 3.375 123.903 120.400 0.212 0.000 2.372 21 D HA 0.402 5.044 4.640 0.003 0.000 0.243 21 D C -2.491 173.967 176.300 0.264 0.000 1.121 21 D CA -1.127 53.001 54.000 0.214 0.000 0.898 21 D CB 1.043 41.947 40.800 0.172 0.000 1.202 21 D HN 0.498 nan 8.370 nan 0.000 0.428 22 P HA 0.072 nan 4.420 nan 0.000 0.270 22 P C -1.795 175.522 177.300 0.030 0.000 1.223 22 P CA -0.864 62.292 63.100 0.093 0.000 0.785 22 P CB 0.189 31.867 31.700 -0.037 0.000 0.923 23 P HA 0.024 nan 4.420 nan 0.000 0.245 23 P C -0.261 176.921 177.300 -0.196 0.000 1.212 23 P CA 0.439 63.386 63.100 -0.255 0.000 0.774 23 P CB 0.067 31.521 31.700 -0.410 0.000 0.999 24 F N 0.054 120.096 119.950 0.153 0.000 2.403 24 F HA 0.265 4.793 4.527 0.003 0.000 0.320 24 F C 1.119 176.986 175.800 0.112 0.000 1.176 24 F CA -0.509 57.561 58.000 0.117 0.000 1.206 24 F CB 0.384 39.442 39.000 0.096 0.000 1.235 24 F HN -0.360 nan 8.300 nan 0.000 0.565 25 V N 0.312 120.381 119.914 0.258 0.000 2.709 25 V HA 0.211 4.333 4.120 0.003 0.000 0.308 25 V C -0.090 176.111 176.094 0.178 0.000 1.062 25 V CA -1.115 61.274 62.300 0.149 0.000 0.901 25 V CB 1.540 33.385 31.823 0.037 0.000 1.003 25 V HN 0.815 nan 8.190 nan 0.000 0.425 26 H N 2.767 121.972 119.070 0.224 0.000 2.836 26 H HA 0.468 5.026 4.556 0.003 0.000 0.368 26 H C 0.222 175.732 175.328 0.303 0.000 1.164 26 H CA 0.041 56.226 56.048 0.229 0.000 1.425 26 H CB 0.909 30.810 29.762 0.231 0.000 1.414 26 H HN 0.800 nan 8.280 nan 0.000 0.614 27 A N 3.169 126.221 122.820 0.387 0.000 2.498 27 A HA 0.209 4.531 4.320 0.003 0.000 0.239 27 A C 0.117 177.940 177.584 0.397 0.000 1.068 27 A CA 0.387 52.583 52.037 0.266 0.000 0.766 27 A CB -0.271 18.826 19.000 0.162 0.000 1.003 27 A HN 1.056 nan 8.150 nan 0.000 0.497 28 H N -0.477 118.672 119.070 0.131 0.000 2.967 28 H HA 0.641 5.199 4.556 0.004 0.000 0.318 28 H C -1.321 174.073 175.328 0.110 0.000 1.375 28 H CA -0.151 55.986 56.048 0.149 0.000 1.132 28 H CB 0.754 30.582 29.762 0.110 0.000 1.848 28 H HN 0.635 nan 8.280 nan 0.000 0.524 29 S N -0.341 115.475 115.700 0.194 0.000 2.501 29 S HA 0.188 4.660 4.470 0.003 0.000 0.301 29 S C 0.775 175.510 174.600 0.225 0.000 1.096 29 S CA -0.467 57.776 58.200 0.072 0.000 1.063 29 S CB 1.827 65.053 63.200 0.043 0.000 1.042 29 S HN 0.667 nan 8.310 nan 0.000 0.494 30 Q N 1.825 121.650 119.800 0.043 0.000 2.046 30 Q HA 0.033 4.375 4.340 0.003 0.000 0.200 30 Q C 0.149 176.254 176.000 0.176 0.000 0.975 30 Q CA 1.069 56.910 55.803 0.064 0.000 0.836 30 Q CB -0.012 28.580 28.738 -0.243 0.000 0.896 30 Q HN 0.565 nan 8.270 nan 0.000 0.428 31 V N 1.560 121.487 119.914 0.021 0.000 2.498 31 V HA 0.287 4.408 4.120 0.003 0.000 0.279 31 V C 0.061 176.039 176.094 -0.194 0.000 1.048 31 V CA -0.666 61.610 62.300 -0.040 0.000 0.967 31 V CB 0.990 32.774 31.823 -0.065 0.000 0.988 31 V HN 0.275 nan 8.190 nan 0.000 0.473 32 A N 4.584 127.132 122.820 -0.455 0.000 2.531 32 A HA 0.207 4.529 4.320 0.003 0.000 0.236 32 A C 0.326 177.728 177.584 -0.302 0.000 1.062 32 A CA 0.038 51.640 52.037 -0.725 0.000 0.760 32 A CB -0.051 18.603 19.000 -0.577 0.000 0.995 32 A HN 0.880 nan 8.150 nan 0.000 0.501 33 E N 1.116 121.179 120.200 -0.229 0.000 2.073 33 E HA 0.493 4.845 4.350 0.003 0.000 0.269 33 E C 0.505 177.052 176.600 -0.088 0.000 0.917 33 E CA 0.370 56.701 56.400 -0.114 0.000 0.757 33 E CB 1.081 30.739 29.700 -0.069 0.000 1.111 33 E HN 1.385 nan 8.360 nan 0.000 0.410 34 G N 2.229 110.985 108.800 -0.074 0.000 2.728 34 G HA2 -0.146 3.816 3.960 0.003 0.000 0.294 34 G HA3 -0.146 3.816 3.960 0.003 0.000 0.294 34 G C 0.291 175.160 174.900 -0.051 0.000 1.342 34 G CA -0.764 44.305 45.100 -0.052 0.000 0.866 34 G HN 0.677 nan 8.290 nan 0.000 0.534 35 G N -0.258 108.524 108.800 -0.031 0.000 2.553 35 G HA2 0.662 4.624 3.960 0.003 0.000 0.278 35 G HA3 0.662 4.624 3.960 0.003 0.000 0.278 35 G C -2.211 172.685 174.900 -0.006 0.000 1.349 35 G CA -0.320 44.770 45.100 -0.018 0.000 1.037 35 G HN 0.698 nan 8.290 nan 0.000 0.508 36 P HA 0.170 nan 4.420 nan 0.000 0.265 36 P C -0.523 176.813 177.300 0.060 0.000 1.187 36 P CA 0.579 63.707 63.100 0.047 0.000 0.766 36 P CB 0.507 32.255 31.700 0.079 0.000 0.820 37 K N 0.904 121.346 120.400 0.071 0.000 2.480 37 K HA 0.568 4.890 4.320 0.003 0.000 0.258 37 K C -1.249 175.397 176.600 0.078 0.000 0.990 37 K CA -1.105 55.210 56.287 0.047 0.000 0.857 37 K CB 1.919 34.424 32.500 0.009 0.000 1.384 37 K HN -0.016 nan 8.250 nan 0.000 0.446 38 V N 2.477 122.399 119.914 0.014 0.000 2.318 38 V HA 0.167 4.289 4.120 0.003 0.000 0.271 38 V C -0.502 175.545 176.094 -0.078 0.000 1.030 38 V CA -0.764 61.530 62.300 -0.010 0.000 0.844 38 V CB 1.143 32.913 31.823 -0.088 0.000 1.015 38 V HN 0.427 nan 8.190 nan 0.000 0.460 39 V N 5.511 125.364 119.914 -0.101 0.000 2.385 39 V HA 0.316 4.438 4.120 0.003 0.000 0.269 39 V C 0.281 176.168 176.094 -0.345 0.000 1.043 39 V CA -0.578 61.581 62.300 -0.235 0.000 0.906 39 V CB 1.002 32.717 31.823 -0.181 0.000 0.995 39 V HN 0.875 nan 8.190 nan 0.000 0.467 40 E N 4.579 124.519 120.200 -0.434 0.000 2.197 40 E HA 0.634 4.986 4.350 0.003 0.000 0.281 40 E C -1.322 174.951 176.600 -0.545 0.000 0.995 40 E CA -0.243 55.954 56.400 -0.339 0.000 0.808 40 E CB 1.605 31.188 29.700 -0.196 0.000 1.093 40 E HN 0.544 nan 8.360 nan 0.000 0.394 41 F N 0.392 120.299 119.950 -0.072 0.000 2.588 41 F HA 0.459 4.988 4.527 0.003 0.000 0.314 41 F C 0.145 175.927 175.800 -0.030 0.000 1.069 41 F CA -0.739 57.224 58.000 -0.062 0.000 0.931 41 F CB 2.496 41.457 39.000 -0.065 0.000 1.260 41 F HN 0.174 nan 8.300 nan 0.000 0.465 42 T N 3.250 117.917 114.554 0.188 0.000 2.886 42 T HA 0.672 5.024 4.350 0.003 0.000 0.292 42 T C -0.747 174.025 174.700 0.119 0.000 1.012 42 T CA -0.668 61.504 62.100 0.120 0.000 0.982 42 T CB 1.339 70.252 68.868 0.075 0.000 1.018 42 T HN 0.407 nan 8.240 nan 0.000 0.451 43 M N 2.722 122.387 119.600 0.107 0.000 2.386 43 M HA 0.496 4.978 4.480 0.003 0.000 0.293 43 M C -1.211 175.164 176.300 0.125 0.000 1.120 43 M CA -0.973 54.398 55.300 0.117 0.000 0.909 43 M CB 2.574 35.242 32.600 0.114 0.000 1.661 43 M HN 0.247 nan 8.290 nan 0.000 0.452 44 V N 4.002 123.983 119.914 0.112 0.000 2.427 44 V HA 0.481 4.603 4.120 0.003 0.000 0.286 44 V C -0.045 176.095 176.094 0.077 0.000 1.034 44 V CA -0.642 61.710 62.300 0.088 0.000 0.893 44 V CB 1.803 33.664 31.823 0.064 0.000 0.982 44 V HN 0.698 nan 8.190 nan 0.000 0.452 45 I N 4.235 124.826 120.570 0.035 0.000 2.395 45 I HA 0.323 4.495 4.170 0.003 0.000 0.289 45 I C 0.260 176.328 176.117 -0.081 0.000 1.023 45 I CA 0.058 61.309 61.300 -0.082 0.000 1.350 45 I CB 0.745 38.611 38.000 -0.224 0.000 1.409 45 I HN 0.650 nan 8.210 nan 0.000 0.507 46 E N 5.979 126.116 120.200 -0.105 0.000 2.191 46 E HA 0.320 4.672 4.350 0.003 0.000 0.263 46 E C -1.201 175.345 176.600 -0.090 0.000 0.881 46 E CA -0.646 55.716 56.400 -0.063 0.000 0.757 46 E CB 1.730 31.416 29.700 -0.023 0.000 1.147 46 E HN 0.496 nan 8.360 nan 0.000 0.414 47 E N 3.857 124.027 120.200 -0.050 0.000 2.130 47 E HA 0.219 4.571 4.350 0.003 0.000 0.284 47 E C -0.555 176.046 176.600 0.002 0.000 1.018 47 E CA -0.317 56.065 56.400 -0.029 0.000 0.817 47 E CB 0.838 30.553 29.700 0.026 0.000 1.078 47 E HN 0.348 nan 8.360 nan 0.000 0.396 48 K N 1.645 122.036 120.400 -0.015 0.000 2.551 48 K HA 0.407 4.729 4.320 0.003 0.000 0.269 48 K C -1.036 175.508 176.600 -0.093 0.000 0.949 48 K CA -1.109 55.161 56.287 -0.028 0.000 0.849 48 K CB 1.560 34.040 32.500 -0.033 0.000 1.411 48 K HN 0.047 nan 8.250 nan 0.000 0.432 49 K N 2.417 122.724 120.400 -0.154 0.000 2.276 49 K HA 0.356 4.677 4.320 0.003 0.000 0.283 49 K C 0.042 176.529 176.600 -0.187 0.000 1.044 49 K CA -0.440 55.682 56.287 -0.275 0.000 0.944 49 K CB 0.442 32.750 32.500 -0.321 0.000 1.012 49 K HN 0.606 nan 8.250 nan 0.000 0.472 50 I N -1.486 118.958 120.570 -0.211 0.000 2.892 50 I HA 0.475 4.647 4.170 0.003 0.000 0.306 50 I C -0.603 175.385 176.117 -0.216 0.000 1.078 50 I CA -1.428 59.768 61.300 -0.173 0.000 1.032 50 I CB 1.884 39.797 38.000 -0.145 0.000 1.229 50 I HN 0.074 nan 8.210 nan 0.000 0.435 51 V N 4.616 124.426 119.914 -0.173 0.000 2.394 51 V HA 0.299 4.421 4.120 0.003 0.000 0.282 51 V C 0.900 176.876 176.094 -0.198 0.000 1.031 51 V CA -0.373 61.817 62.300 -0.183 0.000 0.881 51 V CB 1.414 33.165 31.823 -0.120 0.000 0.982 51 V HN 0.824 nan 8.190 nan 0.000 0.451 52 I N 0.187 120.590 120.570 -0.280 0.000 4.018 52 I HA 0.435 4.606 4.170 0.003 0.000 0.337 52 I C 0.157 176.179 176.117 -0.158 0.000 1.327 52 I CA -0.060 61.081 61.300 -0.265 0.000 1.100 52 I CB 0.495 38.198 38.000 -0.495 0.000 1.025 52 I HN 0.673 nan 8.210 nan 0.000 0.396 53 D N -0.218 120.109 120.400 -0.122 0.000 2.752 53 D HA 0.118 4.760 4.640 0.003 0.000 0.313 53 D C -0.076 176.209 176.300 -0.024 0.000 1.225 53 D CA -0.246 53.736 54.000 -0.029 0.000 0.976 53 D CB 0.351 41.188 40.800 0.062 0.000 1.443 53 D HN 0.031 nan 8.370 nan 0.000 0.515 54 D N -1.130 119.270 120.400 0.001 0.000 2.363 54 D HA 0.151 4.793 4.640 0.003 0.000 0.226 54 D C 1.005 177.311 176.300 0.010 0.000 1.020 54 D CA 0.397 54.397 54.000 0.001 0.000 0.892 54 D CB -0.268 40.536 40.800 0.006 0.000 0.900 54 D HN 0.439 nan 8.370 nan 0.000 0.531 55 A N -0.245 122.589 122.820 0.023 0.000 2.465 55 A HA 0.615 4.937 4.320 0.003 0.000 0.255 55 A C 1.750 179.347 177.584 0.023 0.000 1.274 55 A CA 0.066 52.127 52.037 0.040 0.000 0.920 55 A CB -0.464 18.591 19.000 0.093 0.000 1.033 55 A HN 0.446 nan 8.150 nan 0.000 0.516 56 G N -0.317 108.475 108.800 -0.014 0.000 2.153 56 G HA2 -0.248 3.714 3.960 0.003 0.000 0.252 56 G HA3 -0.248 3.714 3.960 0.003 0.000 0.252 56 G C 0.358 175.220 174.900 -0.064 0.000 0.994 56 G CA 0.485 45.563 45.100 -0.037 0.000 0.698 56 G HN 0.614 nan 8.290 nan 0.000 0.521 57 T N 1.213 115.712 114.554 -0.092 0.000 2.902 57 T HA 0.391 4.743 4.350 0.003 0.000 0.301 57 T C 0.470 175.018 174.700 -0.253 0.000 1.012 57 T CA 0.561 62.554 62.100 -0.179 0.000 1.151 57 T CB 1.065 69.710 68.868 -0.373 0.000 0.946 57 T HN 0.482 nan 8.240 nan 0.000 0.542 58 E N 1.409 121.483 120.200 -0.210 0.000 2.212 58 E HA 0.652 5.004 4.350 0.003 0.000 0.270 58 E C -0.937 175.499 176.600 -0.274 0.000 0.956 58 E CA -0.904 55.355 56.400 -0.235 0.000 0.825 58 E CB 1.930 31.530 29.700 -0.166 0.000 1.167 58 E HN 0.239 nan 8.360 nan 0.000 0.400 59 V N 1.921 121.631 119.914 -0.339 0.000 2.808 59 V HA 0.118 4.240 4.120 0.003 0.000 0.308 59 V C -0.791 175.151 176.094 -0.252 0.000 1.099 59 V CA -0.827 61.282 62.300 -0.318 0.000 0.920 59 V CB 2.019 33.453 31.823 -0.648 0.000 1.014 59 V HN 0.699 nan 8.190 nan 0.000 0.425 60 H N 3.463 122.476 119.070 -0.096 0.000 3.008 60 H HA 0.462 5.019 4.556 0.003 0.000 0.268 60 H C 0.442 175.694 175.328 -0.127 0.000 1.323 60 H CA 0.202 56.205 56.048 -0.076 0.000 1.401 60 H CB 1.111 30.859 29.762 -0.023 0.000 1.556 60 H HN 0.811 nan 8.280 nan 0.000 0.502 61 A N 4.111 126.888 122.820 -0.071 0.000 2.386 61 A HA 0.380 4.702 4.320 0.003 0.000 0.248 61 A C 0.416 177.934 177.584 -0.110 0.000 1.082 61 A CA -0.269 51.729 52.037 -0.065 0.000 0.789 61 A CB 0.429 19.404 19.000 -0.043 0.000 1.025 61 A HN 0.733 nan 8.150 nan 0.000 0.490 62 M N 2.073 121.572 119.600 -0.168 0.000 2.006 62 M HA 0.451 4.933 4.480 0.003 0.000 0.314 62 M C -0.283 175.842 176.300 -0.290 0.000 0.926 62 M CA 0.032 55.165 55.300 -0.279 0.000 0.906 62 M CB 1.617 33.999 32.600 -0.364 0.000 1.422 62 M HN 0.733 nan 8.290 nan 0.000 0.397 63 A N 3.073 125.747 122.820 -0.243 0.000 2.304 63 A HA 0.774 5.096 4.320 0.003 0.000 0.314 63 A C -0.907 176.610 177.584 -0.111 0.000 1.187 63 A CA -0.506 51.444 52.037 -0.144 0.000 0.810 63 A CB 0.436 19.414 19.000 -0.035 0.000 1.183 63 A HN 0.654 nan 8.150 nan 0.000 0.487 64 F N 2.264 122.216 119.950 0.003 0.000 2.543 64 F HA 0.145 4.674 4.527 0.003 0.000 0.375 64 F C 1.438 177.271 175.800 0.055 0.000 1.075 64 F CA 1.167 59.190 58.000 0.038 0.000 1.225 64 F CB 0.196 39.283 39.000 0.145 0.000 1.099 64 F HN 0.834 nan 8.300 nan 0.000 0.561 65 N N 2.029 120.869 118.700 0.235 0.000 2.753 65 N HA -0.222 4.520 4.740 0.003 0.000 0.251 65 N C 0.984 176.563 175.510 0.114 0.000 1.097 65 N CA 1.364 54.510 53.050 0.159 0.000 0.786 65 N CB -1.102 37.490 38.487 0.174 0.000 1.137 65 N HN 1.123 nan 8.380 nan 0.000 0.566 66 G N -2.492 106.358 108.800 0.082 0.000 2.162 66 G HA2 -0.295 3.667 3.960 0.003 0.000 0.260 66 G HA3 -0.295 3.667 3.960 0.003 0.000 0.260 66 G C 0.130 175.063 174.900 0.055 0.000 0.976 66 G CA 1.467 46.596 45.100 0.049 0.000 0.655 66 G HN 1.406 nan 8.290 nan 0.000 0.533 67 T N -2.861 111.745 114.554 0.087 0.000 2.907 67 T HA 0.722 5.074 4.350 0.003 0.000 0.292 67 T C -0.704 174.046 174.700 0.082 0.000 1.043 67 T CA -0.520 61.628 62.100 0.080 0.000 1.003 67 T CB 3.024 71.950 68.868 0.097 0.000 1.084 67 T HN 0.834 nan 8.240 nan 0.000 0.483 68 V N 4.028 123.975 119.914 0.054 0.000 2.376 68 V HA 0.481 4.602 4.120 0.003 0.000 0.287 68 V C -2.085 174.001 176.094 -0.012 0.000 1.015 68 V CA -1.823 60.501 62.300 0.040 0.000 0.834 68 V CB 1.441 33.312 31.823 0.080 0.000 1.001 68 V HN 0.851 nan 8.190 nan 0.000 0.428 69 P HA 0.225 nan 4.420 nan 0.000 0.274 69 P C 0.342 177.704 177.300 0.103 0.000 1.256 69 P CA 0.032 63.125 63.100 -0.012 0.000 0.795 69 P CB 1.060 32.698 31.700 -0.103 0.000 1.038 70 G N 0.631 109.535 108.800 0.173 0.000 2.636 70 G HA2 0.294 4.256 3.960 0.003 0.000 0.246 70 G HA3 0.294 4.256 3.960 0.003 0.000 0.246 70 G C -2.256 172.827 174.900 0.305 0.000 1.216 70 G CA -1.000 44.280 45.100 0.299 0.000 0.854 70 G HN 0.433 nan 8.290 nan 0.000 0.572 71 P HA 0.092 nan 4.420 nan 0.000 0.272 71 P C -0.392 177.046 177.300 0.230 0.000 1.223 71 P CA -0.515 62.752 63.100 0.278 0.000 0.784 71 P CB 1.169 32.998 31.700 0.215 0.000 0.923 72 L N 3.059 124.370 121.223 0.147 0.000 2.313 72 L HA 0.261 4.603 4.340 0.003 0.000 0.282 72 L C 0.217 177.082 176.870 -0.009 0.000 1.092 72 L CA 0.212 54.995 54.840 -0.094 0.000 0.831 72 L CB -0.213 41.699 42.059 -0.245 0.000 1.159 72 L HN 0.310 nan 8.230 nan 0.000 0.442 73 M N 5.036 124.582 119.600 -0.091 0.000 2.300 73 M HA 0.472 4.954 4.480 0.003 0.000 0.348 73 M C -0.995 175.297 176.300 -0.013 0.000 1.151 73 M CA -0.633 54.533 55.300 -0.224 0.000 1.046 73 M CB 1.744 33.857 32.600 -0.812 0.000 1.647 73 M HN 0.293 nan 8.290 nan 0.000 0.451 74 V N 4.432 124.522 119.914 0.294 0.000 2.487 74 V HA 0.729 4.851 4.120 0.003 0.000 0.298 74 V C -0.261 175.955 176.094 0.204 0.000 1.028 74 V CA -0.693 61.633 62.300 0.043 0.000 0.860 74 V CB 1.602 33.192 31.823 -0.387 0.000 0.991 74 V HN 0.766 nan 8.190 nan 0.000 0.427 75 V N 1.854 121.792 119.914 0.041 0.000 3.105 75 V HA 0.742 4.864 4.120 0.003 0.000 0.311 75 V C -1.081 174.924 176.094 -0.149 0.000 1.287 75 V CA -0.894 61.438 62.300 0.054 0.000 1.066 75 V CB 2.275 34.135 31.823 0.062 0.000 1.105 75 V HN 0.819 nan 8.190 nan 0.000 0.462 76 H N -0.309 118.791 119.070 0.049 0.000 2.616 76 H HA 0.570 5.127 4.556 0.003 0.000 0.353 76 H C -0.220 175.114 175.328 0.010 0.000 1.170 76 H CA -0.263 55.811 56.048 0.042 0.000 1.212 76 H CB 1.380 31.162 29.762 0.034 0.000 1.653 76 H HN 0.911 nan 8.280 nan 0.000 0.537 77 Q N 1.280 121.162 119.800 0.137 0.000 2.283 77 Q HA -0.101 4.241 4.340 0.003 0.000 0.301 77 Q C -0.395 175.611 176.000 0.011 0.000 1.063 77 Q CA 0.619 56.460 55.803 0.064 0.000 0.952 77 Q CB 0.160 28.951 28.738 0.088 0.000 1.166 77 Q HN 0.736 nan 8.270 nan 0.000 0.381 78 D N 1.583 121.935 120.400 -0.080 0.000 3.006 78 D HA -0.164 4.478 4.640 0.003 0.000 0.205 78 D C -0.862 175.295 176.300 -0.238 0.000 1.075 78 D CA 1.149 55.048 54.000 -0.168 0.000 1.000 78 D CB -0.616 40.135 40.800 -0.082 0.000 1.097 78 D HN 0.598 nan 8.370 nan 0.000 0.426 79 D N -0.931 119.367 120.400 -0.169 0.000 2.383 79 D HA 0.341 4.983 4.640 0.003 0.000 0.248 79 D C 0.289 176.379 176.300 -0.350 0.000 1.170 79 D CA 0.119 54.051 54.000 -0.113 0.000 0.977 79 D CB 0.349 41.139 40.800 -0.016 0.000 1.120 79 D HN -0.004 nan 8.370 nan 0.000 0.481 80 Y N -0.076 120.118 120.300 -0.177 0.000 2.409 80 Y HA 0.424 4.976 4.550 0.003 0.000 0.339 80 Y C 0.032 175.709 175.900 -0.372 0.000 1.033 80 Y CA -0.838 57.084 58.100 -0.296 0.000 1.094 80 Y CB 1.459 39.793 38.460 -0.209 0.000 1.210 80 Y HN 0.094 nan 8.280 nan 0.000 0.456 81 L N 3.289 124.176 121.223 -0.560 0.000 2.287 81 L HA 0.510 4.852 4.340 0.003 0.000 0.287 81 L C -0.713 175.937 176.870 -0.365 0.000 1.022 81 L CA -0.432 54.114 54.840 -0.490 0.000 0.814 81 L CB 1.069 42.600 42.059 -0.880 0.000 1.217 81 L HN 0.738 nan 8.230 nan 0.000 0.420 82 E N 5.859 125.988 120.200 -0.119 0.000 2.141 82 E HA 0.303 4.655 4.350 0.003 0.000 0.259 82 E C -1.641 174.982 176.600 0.039 0.000 0.883 82 E CA -0.540 55.828 56.400 -0.053 0.000 0.744 82 E CB 1.365 31.029 29.700 -0.060 0.000 1.150 82 E HN 0.579 nan 8.360 nan 0.000 0.420 83 L N 4.286 125.557 121.223 0.079 0.000 2.282 83 L HA 0.465 4.807 4.340 0.003 0.000 0.288 83 L C -0.756 176.180 176.870 0.110 0.000 1.033 83 L CA -0.322 54.603 54.840 0.141 0.000 0.807 83 L CB 1.764 43.947 42.059 0.206 0.000 1.209 83 L HN 0.549 nan 8.230 nan 0.000 0.423 84 T N 5.941 120.554 114.554 0.098 0.000 2.743 84 T HA 0.373 4.725 4.350 0.003 0.000 0.292 84 T C -0.400 174.357 174.700 0.094 0.000 0.972 84 T CA -0.223 61.925 62.100 0.080 0.000 0.967 84 T CB 0.980 69.883 68.868 0.058 0.000 0.926 84 T HN 0.340 nan 8.240 nan 0.000 0.459 85 L N 5.914 127.198 121.223 0.101 0.000 2.313 85 L HA 0.670 5.012 4.340 0.003 0.000 0.283 85 L C -1.112 175.823 176.870 0.108 0.000 1.013 85 L CA -0.495 54.417 54.840 0.119 0.000 0.816 85 L CB 0.768 42.914 42.059 0.145 0.000 1.236 85 L HN 0.591 nan 8.230 nan 0.000 0.419 86 I N 4.533 125.166 120.570 0.105 0.000 2.433 86 I HA 0.398 4.570 4.170 0.003 0.000 0.292 86 I C -0.541 175.628 176.117 0.086 0.000 1.001 86 I CA -0.576 60.776 61.300 0.086 0.000 1.119 86 I CB 1.754 39.797 38.000 0.071 0.000 1.289 86 I HN 0.558 nan 8.210 nan 0.000 0.438 87 N N 8.025 126.778 118.700 0.088 0.000 2.626 87 N HA 0.423 5.165 4.740 0.003 0.000 0.242 87 N C -2.760 172.797 175.510 0.079 0.000 1.005 87 N CA -2.176 50.933 53.050 0.099 0.000 0.905 87 N CB 1.234 39.809 38.487 0.146 0.000 1.128 87 N HN 0.124 nan 8.380 nan 0.000 0.512 88 P HA -0.000 nan 4.420 nan 0.000 0.266 88 P C 0.584 177.915 177.300 0.053 0.000 1.193 88 P CA 0.129 63.260 63.100 0.052 0.000 0.770 88 P CB 0.529 32.254 31.700 0.043 0.000 0.836 89 E N 0.528 120.754 120.200 0.043 0.000 2.333 89 E HA -0.173 4.179 4.350 0.003 0.000 0.198 89 E C 0.857 177.480 176.600 0.039 0.000 1.007 89 E CA 1.513 57.937 56.400 0.039 0.000 0.845 89 E CB -0.929 28.790 29.700 0.032 0.000 0.766 89 E HN 0.478 nan 8.360 nan 0.000 0.507 90 T N -1.371 113.206 114.554 0.040 0.000 3.072 90 T HA -0.015 4.337 4.350 0.003 0.000 0.266 90 T C 0.800 175.528 174.700 0.047 0.000 1.127 90 T CA 0.058 62.181 62.100 0.039 0.000 1.107 90 T CB -0.215 68.674 68.868 0.034 0.000 0.910 90 T HN -0.020 nan 8.240 nan 0.000 0.513 91 N N 1.923 120.657 118.700 0.058 0.000 2.408 91 N HA 0.277 5.019 4.740 0.003 0.000 0.260 91 N C 1.389 176.939 175.510 0.066 0.000 1.242 91 N CA 0.449 53.544 53.050 0.076 0.000 0.959 91 N CB 1.463 40.022 38.487 0.121 0.000 1.201 91 N HN 0.453 nan 8.380 nan 0.000 0.511 92 T N -2.795 111.798 114.554 0.065 0.000 2.971 92 T HA 0.336 4.688 4.350 0.003 0.000 0.252 92 T C 0.631 175.343 174.700 0.020 0.000 1.022 92 T CA 0.087 62.212 62.100 0.041 0.000 0.980 92 T CB -0.006 68.885 68.868 0.038 0.000 1.044 92 T HN 0.229 nan 8.240 nan 0.000 0.501 93 L N 1.557 122.776 121.223 -0.007 0.000 2.319 93 L HA 0.627 4.969 4.340 0.003 0.000 0.267 93 L C 0.177 176.887 176.870 -0.267 0.000 1.011 93 L CA -1.420 53.348 54.840 -0.121 0.000 0.818 93 L CB 1.887 43.834 42.059 -0.188 0.000 1.316 93 L HN 0.146 nan 8.230 nan 0.000 0.432 94 M N 1.826 121.294 119.600 -0.220 0.000 2.250 94 M HA 0.316 4.798 4.480 0.003 0.000 0.344 94 M C -1.061 175.011 176.300 -0.379 0.000 1.150 94 M CA 0.381 55.570 55.300 -0.184 0.000 1.147 94 M CB 0.375 32.926 32.600 -0.083 0.000 1.498 94 M HN 0.555 nan 8.290 nan 0.000 0.461 95 H N 2.484 121.580 119.070 0.043 0.000 2.949 95 H HA 0.604 5.162 4.556 0.003 0.000 0.356 95 H C -0.939 174.404 175.328 0.026 0.000 1.212 95 H CA -0.624 55.436 56.048 0.019 0.000 1.136 95 H CB 1.922 31.700 29.762 0.026 0.000 1.869 95 H HN 0.811 nan 8.280 nan 0.000 0.556 96 N N 0.262 119.075 118.700 0.188 0.000 3.449 96 N HA 0.383 5.125 4.740 0.003 0.000 0.312 96 N C -1.480 174.157 175.510 0.211 0.000 1.582 96 N CA -0.681 52.462 53.050 0.155 0.000 0.850 96 N CB 1.888 40.423 38.487 0.081 0.000 1.822 96 N HN 0.629 nan 8.380 nan 0.000 0.577 97 I N -0.711 119.931 120.570 0.120 0.000 2.722 97 I HA 0.359 4.531 4.170 0.003 0.000 0.292 97 I C -1.941 174.110 176.117 -0.110 0.000 1.267 97 I CA -0.475 60.837 61.300 0.019 0.000 1.036 97 I CB 1.980 39.890 38.000 -0.150 0.000 1.281 97 I HN 0.604 nan 8.210 nan 0.000 0.423 98 D N 7.142 127.388 120.400 -0.256 0.000 2.425 98 D HA 0.334 4.976 4.640 0.003 0.000 0.240 98 D C -1.578 174.535 176.300 -0.311 0.000 1.080 98 D CA -0.077 53.773 54.000 -0.251 0.000 0.836 98 D CB 0.904 41.484 40.800 -0.367 0.000 1.125 98 D HN 0.220 nan 8.370 nan 0.000 0.525 99 F N 2.920 122.730 119.950 -0.234 0.000 2.391 99 F HA 0.256 4.785 4.527 0.003 0.000 0.359 99 F C 1.894 177.592 175.800 -0.171 0.000 1.122 99 F CA -0.498 57.343 58.000 -0.265 0.000 1.120 99 F CB 1.119 39.760 39.000 -0.598 0.000 1.142 99 F HN 0.507 nan 8.300 nan 0.000 0.483 100 H N 1.956 121.039 119.070 0.022 0.000 2.518 100 H HA -0.099 4.459 4.556 0.003 0.000 0.289 100 H C 1.869 177.105 175.328 -0.152 0.000 1.051 100 H CA 0.565 56.643 56.048 0.049 0.000 1.280 100 H CB 0.459 30.370 29.762 0.247 0.000 1.380 100 H HN 0.754 nan 8.280 nan 0.000 0.566 101 A N 1.035 123.646 122.820 -0.349 0.000 2.119 101 A HA 0.265 4.587 4.320 0.003 0.000 0.216 101 A C 1.420 178.586 177.584 -0.697 0.000 1.152 101 A CA 0.504 51.866 52.037 -1.126 0.000 0.708 101 A CB -0.012 18.456 19.000 -0.888 0.000 0.805 101 A HN 0.315 nan 8.150 nan 0.000 0.460 102 A N -0.736 121.641 122.820 -0.738 0.000 2.264 102 A HA 0.605 4.927 4.320 0.003 0.000 0.304 102 A C -0.005 177.389 177.584 -0.318 0.000 1.100 102 A CA -0.123 51.458 52.037 -0.761 0.000 0.839 102 A CB 0.366 18.564 19.000 -1.337 0.000 1.121 102 A HN 0.164 nan 8.150 nan 0.000 0.496 103 T N 0.608 115.054 114.554 -0.180 0.000 2.791 103 T HA 0.675 5.027 4.350 0.003 0.000 0.288 103 T C 0.033 174.703 174.700 -0.050 0.000 0.999 103 T CA 0.523 62.572 62.100 -0.085 0.000 0.952 103 T CB 0.883 69.727 68.868 -0.041 0.000 0.938 103 T HN 2.134 nan 8.240 nan 0.000 0.444 104 G N 1.899 110.674 108.800 -0.042 0.000 2.484 104 G HA2 0.437 4.399 3.960 0.003 0.000 0.685 104 G HA3 0.437 4.399 3.960 0.003 0.000 0.685 104 G C 0.083 174.974 174.900 -0.015 0.000 1.294 104 G CA -0.337 44.752 45.100 -0.017 0.000 0.879 104 G HN 1.682 nan 8.290 nan 0.000 0.646 105 A N -0.100 122.720 122.820 0.000 0.000 2.364 105 A HA 0.103 4.425 4.320 0.003 0.000 0.288 105 A C 1.473 179.060 177.584 0.005 0.000 1.433 105 A CA 1.705 53.747 52.037 0.008 0.000 0.757 105 A CB -1.813 17.197 19.000 0.018 0.000 1.098 105 A HN 2.511 nan 8.150 nan 0.000 0.380 106 L N -3.109 118.115 121.223 0.001 0.000 3.660 106 L HA -0.281 4.061 4.340 0.003 0.000 0.440 106 L C 1.603 178.468 176.870 -0.008 0.000 1.262 106 L CA 0.813 55.656 54.840 0.005 0.000 0.837 106 L CB -2.049 40.022 42.059 0.020 0.000 1.689 106 L HN 2.338 nan 8.230 nan 0.000 0.890 107 G N -1.466 107.316 108.800 -0.031 0.000 2.166 107 G HA2 0.000 3.962 3.960 0.003 0.000 0.260 107 G HA3 0.000 3.962 3.960 0.003 0.000 0.260 107 G C 1.143 176.021 174.900 -0.037 0.000 0.986 107 G CA 0.764 45.828 45.100 -0.061 0.000 0.683 107 G HN 1.896 nan 8.290 nan 0.000 0.527 108 G N -1.989 106.809 108.800 -0.003 0.000 2.201 108 G HA2 0.118 4.080 3.960 0.003 0.000 0.212 108 G HA3 0.118 4.080 3.960 0.003 0.000 0.212 108 G C 1.908 176.838 174.900 0.050 0.000 0.994 108 G CA 1.051 46.181 45.100 0.049 0.000 0.644 108 G HN 1.834 nan 8.290 nan 0.000 0.508 109 G N 0.833 109.646 108.800 0.022 0.000 2.422 109 G HA2 0.202 4.164 3.960 0.003 0.000 0.218 109 G HA3 0.202 4.164 3.960 0.003 0.000 0.218 109 G C 1.726 176.646 174.900 0.032 0.000 1.146 109 G CA 1.751 46.866 45.100 0.024 0.000 0.769 109 G HN 1.475 nan 8.290 nan 0.000 0.547 110 G N 0.170 108.987 108.800 0.028 0.000 2.559 110 G HA2 0.074 4.036 3.960 0.003 0.000 0.216 110 G HA3 0.074 4.036 3.960 0.003 0.000 0.216 110 G C 1.437 176.357 174.900 0.033 0.000 1.126 110 G CA 0.331 45.448 45.100 0.027 0.000 0.778 110 G HN 0.452 nan 8.290 nan 0.000 0.543 111 L N 0.409 121.657 121.223 0.042 0.000 2.731 111 L HA 0.191 4.533 4.340 0.003 0.000 0.240 111 L C 1.724 178.629 176.870 0.059 0.000 1.120 111 L CA 0.793 55.662 54.840 0.048 0.000 0.913 111 L CB 0.550 42.642 42.059 0.053 0.000 1.213 111 L HN 0.220 nan 8.230 nan 0.000 0.515 112 T N -4.622 109.971 114.554 0.066 0.000 3.252 112 T HA 0.214 4.566 4.350 0.003 0.000 0.286 112 T C 0.335 175.081 174.700 0.077 0.000 1.013 112 T CA -0.416 61.733 62.100 0.080 0.000 0.914 112 T CB -0.098 68.832 68.868 0.104 0.000 1.131 112 T HN 0.079 nan 8.240 nan 0.000 0.529 113 E N 2.618 122.852 120.200 0.056 0.000 2.238 113 E HA 0.306 4.658 4.350 0.003 0.000 0.264 113 E C -0.014 176.617 176.600 0.051 0.000 1.136 113 E CA -0.168 56.260 56.400 0.046 0.000 0.929 113 E CB 0.233 29.948 29.700 0.024 0.000 1.010 113 E HN 0.705 nan 8.360 nan 0.000 0.440 114 I N 0.586 121.197 120.570 0.069 0.000 2.436 114 I HA 0.393 4.565 4.170 0.003 0.000 0.289 114 I C -0.348 175.806 176.117 0.063 0.000 1.010 114 I CA -1.034 60.308 61.300 0.070 0.000 1.098 114 I CB 1.509 39.563 38.000 0.091 0.000 1.266 114 I HN 0.167 nan 8.210 nan 0.000 0.434 115 N N 5.748 124.475 118.700 0.044 0.000 2.408 115 N HA 0.387 5.129 4.740 0.003 0.000 0.260 115 N C -2.628 172.914 175.510 0.053 0.000 1.242 115 N CA -1.257 51.812 53.050 0.033 0.000 0.959 115 N CB 0.390 38.889 38.487 0.021 0.000 1.201 115 N HN 0.444 nan 8.380 nan 0.000 0.511 116 P HA 0.036 nan 4.420 nan 0.000 0.264 116 P C 0.501 177.830 177.300 0.048 0.000 1.193 116 P CA 1.001 64.137 63.100 0.061 0.000 0.763 116 P CB 0.471 32.202 31.700 0.051 0.000 0.810 117 G N 1.638 110.468 108.800 0.050 0.000 2.176 117 G HA2 -0.187 3.775 3.960 0.003 0.000 0.232 117 G HA3 -0.187 3.775 3.960 0.003 0.000 0.232 117 G C -0.059 174.866 174.900 0.041 0.000 0.986 117 G CA -0.336 44.788 45.100 0.041 0.000 0.643 117 G HN 0.536 nan 8.290 nan 0.000 0.522 118 E N -0.063 120.167 120.200 0.050 0.000 2.299 118 E HA 0.648 5.000 4.350 0.003 0.000 0.265 118 E C -0.056 176.579 176.600 0.059 0.000 0.911 118 E CA -0.837 55.593 56.400 0.049 0.000 0.789 118 E CB 1.702 31.431 29.700 0.047 0.000 1.246 118 E HN 0.471 nan 8.360 nan 0.000 0.427 119 K N -0.394 120.039 120.400 0.055 0.000 2.466 119 K HA 0.737 5.059 4.320 0.003 0.000 0.260 119 K C -1.012 175.624 176.600 0.060 0.000 1.011 119 K CA -0.739 55.585 56.287 0.062 0.000 0.871 119 K CB 2.425 34.958 32.500 0.055 0.000 1.404 119 K HN 0.402 nan 8.250 nan 0.000 0.450 120 T N 0.288 114.883 114.554 0.068 0.000 2.853 120 T HA 0.537 4.889 4.350 0.003 0.000 0.311 120 T C -1.745 172.997 174.700 0.069 0.000 1.307 120 T CA -0.826 61.313 62.100 0.065 0.000 1.019 120 T CB 1.010 69.922 68.868 0.074 0.000 1.264 120 T HN 0.579 nan 8.240 nan 0.000 0.497 121 I N 3.715 124.321 120.570 0.061 0.000 2.439 121 I HA 0.514 4.686 4.170 0.003 0.000 0.285 121 I C -1.126 175.031 176.117 0.066 0.000 1.021 121 I CA -0.942 60.394 61.300 0.060 0.000 1.091 121 I CB 1.833 39.855 38.000 0.036 0.000 1.242 121 I HN 0.426 nan 8.210 nan 0.000 0.439 122 L N 7.360 128.639 121.223 0.092 0.000 2.334 122 L HA 0.642 4.984 4.340 0.003 0.000 0.276 122 L C -0.616 176.307 176.870 0.089 0.000 1.014 122 L CA -0.164 54.742 54.840 0.111 0.000 0.815 122 L CB 1.592 43.756 42.059 0.176 0.000 1.268 122 L HN 0.618 nan 8.230 nan 0.000 0.428 123 R N 4.361 124.912 120.500 0.084 0.000 2.621 123 R HA 0.674 5.016 4.340 0.003 0.000 0.292 123 R C -1.943 174.437 176.300 0.133 0.000 0.969 123 R CA -0.566 55.556 56.100 0.036 0.000 0.887 123 R CB 1.432 31.734 30.300 0.003 0.000 1.180 123 R HN 0.680 nan 8.270 nan 0.000 0.450 124 F N 0.626 120.555 119.950 -0.034 0.000 2.619 124 F HA 0.482 5.011 4.527 0.003 0.000 0.308 124 F C -1.386 174.365 175.800 -0.082 0.000 1.097 124 F CA -1.201 56.767 58.000 -0.054 0.000 0.953 124 F CB 1.351 40.249 39.000 -0.169 0.000 1.287 124 F HN 0.318 nan 8.300 nan 0.000 0.446 125 K N 2.374 122.763 120.400 -0.018 0.000 2.258 125 K HA 0.676 4.998 4.320 0.003 0.000 0.284 125 K C -0.321 176.166 176.600 -0.189 0.000 1.051 125 K CA -0.464 55.559 56.287 -0.440 0.000 0.923 125 K CB 1.218 33.444 32.500 -0.458 0.000 1.046 125 K HN 0.940 nan 8.250 nan 0.000 0.474 126 A N 4.018 126.648 122.820 -0.317 0.000 2.990 126 A HA 0.065 4.387 4.320 0.003 0.000 0.282 126 A C 1.059 178.584 177.584 -0.098 0.000 1.688 126 A CA -0.294 51.672 52.037 -0.118 0.000 1.391 126 A CB -0.687 18.217 19.000 -0.161 0.000 1.112 126 A HN 0.928 nan 8.150 nan 0.000 0.588 127 T N -1.416 113.095 114.554 -0.072 0.000 3.035 127 T HA 0.067 4.419 4.350 0.003 0.000 0.268 127 T C 0.644 175.351 174.700 0.011 0.000 1.109 127 T CA 0.911 62.984 62.100 -0.045 0.000 1.119 127 T CB -0.186 68.661 68.868 -0.035 0.000 0.900 127 T HN 0.503 nan 8.240 nan 0.000 0.503 128 K N 2.548 122.966 120.400 0.030 0.000 2.345 128 K HA 0.446 4.768 4.320 0.003 0.000 0.255 128 K C -3.013 173.739 176.600 0.254 0.000 0.934 128 K CA -2.478 53.895 56.287 0.143 0.000 0.801 128 K CB 2.244 34.871 32.500 0.212 0.000 1.137 128 K HN 0.084 nan 8.250 nan 0.000 0.424 129 P HA 0.308 nan 4.420 nan 0.000 0.285 129 P C -0.270 177.083 177.300 0.088 0.000 1.259 129 P CA 0.003 63.267 63.100 0.273 0.000 0.794 129 P CB 1.563 33.436 31.700 0.288 0.000 0.940 130 G N 1.171 109.897 108.800 -0.122 0.000 2.359 130 G HA2 0.311 4.273 3.960 0.003 0.000 0.293 130 G HA3 0.311 4.273 3.960 0.003 0.000 0.293 130 G C -1.149 173.370 174.900 -0.636 0.000 1.300 130 G CA -0.364 44.064 45.100 -1.119 0.000 0.888 130 G HN 0.493 nan 8.290 nan 0.000 0.541 131 V N -2.024 117.420 119.914 -0.784 0.000 2.539 131 V HA 0.929 5.051 4.120 0.003 0.000 0.292 131 V C -0.496 175.341 176.094 -0.429 0.000 1.045 131 V CA -0.935 61.173 62.300 -0.321 0.000 0.945 131 V CB 0.937 32.631 31.823 -0.214 0.000 0.993 131 V HN 0.783 nan 8.190 nan 0.000 0.464 132 F N 1.458 121.370 119.950 -0.063 0.000 2.588 132 F HA 0.650 5.179 4.527 0.003 0.000 0.310 132 F C 0.056 175.840 175.800 -0.026 0.000 1.082 132 F CA -1.051 56.954 58.000 0.008 0.000 0.929 132 F CB 2.258 41.305 39.000 0.078 0.000 1.254 132 F HN 0.408 nan 8.300 nan 0.000 0.455 133 V N 2.500 122.479 119.914 0.109 0.000 2.775 133 V HA 0.141 4.263 4.120 0.003 0.000 0.299 133 V C -0.805 175.166 176.094 -0.206 0.000 1.062 133 V CA -0.221 61.994 62.300 -0.142 0.000 1.063 133 V CB 0.784 32.446 31.823 -0.269 0.000 0.994 133 V HN 0.634 nan 8.190 nan 0.000 0.483 134 Y N 2.619 122.760 120.300 -0.264 0.000 2.499 134 Y HA 0.872 5.424 4.550 0.003 0.000 0.347 134 Y C -0.583 175.161 175.900 -0.261 0.000 0.987 134 Y CA -1.432 56.394 58.100 -0.456 0.000 1.044 134 Y CB 1.414 39.398 38.460 -0.794 0.000 1.245 134 Y HN 0.858 nan 8.280 nan 0.000 0.461 135 H N 0.159 119.221 119.070 -0.012 0.000 3.042 135 H HA 0.510 5.067 4.556 0.003 0.000 0.346 135 H C -1.445 174.040 175.328 0.262 0.000 1.294 135 H CA -1.520 54.624 56.048 0.161 0.000 1.141 135 H CB 0.783 30.566 29.762 0.035 0.000 1.872 135 H HN 1.140 nan 8.280 nan 0.000 0.541 136 C N 1.938 121.535 119.300 0.494 0.000 2.657 136 C HA 0.784 5.246 4.460 0.003 0.000 0.404 136 C C 0.691 175.866 174.990 0.308 0.000 1.291 136 C CA 0.658 59.874 59.018 0.331 0.000 2.218 136 C CB -0.921 26.944 27.740 0.209 0.000 2.687 136 C HN 1.039 nan 8.230 nan 0.000 0.634 137 A N 6.016 128.925 122.820 0.148 0.000 3.277 137 A HA 0.518 4.840 4.320 0.003 0.000 0.281 137 A C -2.969 174.624 177.584 0.016 0.000 1.179 137 A CA -0.656 51.464 52.037 0.138 0.000 0.879 137 A CB 0.203 19.325 19.000 0.203 0.000 1.374 137 A HN 0.712 nan 8.150 nan 0.000 0.590 138 P HA 0.382 nan 4.420 nan 0.000 0.276 138 P C -2.695 174.583 177.300 -0.038 0.000 1.243 138 P CA -1.145 61.879 63.100 -0.126 0.000 0.768 138 P CB 0.272 31.781 31.700 -0.319 0.000 0.856 139 P HA -0.009 nan 4.420 nan 0.000 0.260 139 P C 1.138 178.451 177.300 0.021 0.000 1.172 139 P CA 1.572 64.682 63.100 0.016 0.000 0.760 139 P CB -0.019 31.687 31.700 0.011 0.000 0.773 140 G N 2.997 111.823 108.800 0.043 0.000 2.241 140 G HA2 -0.302 3.660 3.960 0.003 0.000 0.244 140 G HA3 -0.302 3.660 3.960 0.003 0.000 0.244 140 G C 0.454 175.418 174.900 0.107 0.000 0.998 140 G CA 0.228 45.359 45.100 0.053 0.000 0.621 140 G HN 0.523 nan 8.290 nan 0.000 0.519 141 M N 0.866 120.551 119.600 0.141 0.000 3.017 141 M HA 0.310 4.792 4.480 0.003 0.000 0.423 141 M C 1.601 178.082 176.300 0.303 0.000 1.395 141 M CA -0.213 55.272 55.300 0.308 0.000 0.816 141 M CB 1.334 34.194 32.600 0.432 0.000 1.440 141 M HN 0.030 nan 8.290 nan 0.000 0.506 142 V N 1.738 121.761 119.914 0.182 0.000 2.255 142 V HA -0.155 3.967 4.120 0.003 0.000 0.247 142 V C -0.488 175.718 176.094 0.186 0.000 1.051 142 V CA 2.072 64.469 62.300 0.161 0.000 1.018 142 V CB -1.539 30.362 31.823 0.130 0.000 0.641 142 V HN 0.374 nan 8.190 nan 0.000 0.445 143 P HA -0.197 nan 4.420 nan 0.000 0.218 143 P C 1.450 178.869 177.300 0.199 0.000 1.149 143 P CA 1.651 64.817 63.100 0.111 0.000 0.817 143 P CB -0.172 31.549 31.700 0.035 0.000 0.785 144 W N 1.325 122.678 121.300 0.087 0.000 2.358 144 W HA -0.160 4.502 4.660 0.003 0.000 0.303 144 W C 2.482 179.088 176.519 0.146 0.000 1.208 144 W CA 1.587 58.986 57.345 0.089 0.000 1.274 144 W CB -1.288 28.277 29.460 0.176 0.000 1.138 144 W HN 0.082 nan 8.180 nan 0.000 0.515 145 H N -1.280 117.803 119.070 0.022 0.000 2.357 145 H HA -0.141 4.417 4.556 0.003 0.000 0.301 145 H C 2.195 177.474 175.328 -0.082 0.000 1.082 145 H CA 2.054 58.015 56.048 -0.145 0.000 1.342 145 H CB -0.471 29.290 29.762 -0.003 0.000 1.389 145 H HN -0.008 nan 8.280 nan 0.000 0.511 146 V N 1.321 121.310 119.914 0.125 0.000 2.295 146 V HA -0.207 3.915 4.120 0.003 0.000 0.246 146 V C 2.722 178.816 176.094 0.000 0.000 1.049 146 V CA 1.772 64.100 62.300 0.045 0.000 1.024 146 V CB -0.561 31.245 31.823 -0.029 0.000 0.648 146 V HN 0.394 nan 8.190 nan 0.000 0.447 147 V N -2.770 117.164 119.914 0.034 0.000 3.510 147 V HA 0.084 4.206 4.120 0.003 0.000 0.270 147 V C 1.612 177.782 176.094 0.127 0.000 1.201 147 V CA 1.468 63.815 62.300 0.078 0.000 1.166 147 V CB -0.202 31.743 31.823 0.203 0.000 0.825 147 V HN 0.415 nan 8.190 nan 0.000 0.484 148 S N 0.774 116.487 115.700 0.022 0.000 2.597 148 S HA 0.487 4.959 4.470 0.003 0.000 0.224 148 S C 1.562 176.223 174.600 0.102 0.000 0.955 148 S CA 0.636 58.860 58.200 0.040 0.000 0.933 148 S CB 0.243 63.250 63.200 -0.322 0.000 0.788 148 S HN 1.315 nan 8.310 nan 0.000 0.488 149 G N 1.604 110.420 108.800 0.027 0.000 2.157 149 G HA2 -0.257 3.705 3.960 0.003 0.000 0.239 149 G HA3 -0.257 3.705 3.960 0.003 0.000 0.239 149 G C 0.191 175.077 174.900 -0.024 0.000 0.982 149 G CA 0.057 45.150 45.100 -0.011 0.000 0.650 149 G HN 0.488 nan 8.290 nan 0.000 0.527 150 M N 1.684 121.255 119.600 -0.049 0.000 3.422 150 M HA 0.436 4.918 4.480 0.003 0.000 0.248 150 M C 0.265 176.688 176.300 0.205 0.000 1.433 150 M CA 0.157 55.410 55.300 -0.078 0.000 1.592 150 M CB -0.621 31.839 32.600 -0.232 0.000 1.078 150 M HN 0.578 nan 8.290 nan 0.000 0.578 151 N N 0.286 119.123 118.700 0.229 0.000 2.859 151 N HA 0.873 5.615 4.740 0.003 0.000 0.250 151 N C -0.826 174.576 175.510 -0.180 0.000 1.341 151 N CA -0.859 52.251 53.050 0.100 0.000 0.881 151 N CB 1.309 39.808 38.487 0.019 0.000 1.516 151 N HN 0.209 nan 8.380 nan 0.000 0.503 152 G N -0.802 107.523 108.800 -0.793 0.000 2.772 152 G HA2 0.901 4.863 3.960 0.003 0.000 0.284 152 G HA3 0.901 4.863 3.960 0.003 0.000 0.284 152 G C -1.772 172.581 174.900 -0.912 0.000 1.217 152 G CA -0.268 44.327 45.100 -0.841 0.000 0.831 152 G HN 1.114 nan 8.290 nan 0.000 0.523 153 A N -1.015 121.363 122.820 -0.738 0.000 2.610 153 A HA 0.816 5.138 4.320 0.003 0.000 0.291 153 A C -1.076 176.474 177.584 -0.056 0.000 1.086 153 A CA -0.111 51.717 52.037 -0.348 0.000 0.677 153 A CB 1.159 19.910 19.000 -0.416 0.000 1.278 153 A HN 1.930 nan 8.150 nan 0.000 0.414 154 I N -1.840 118.786 120.570 0.094 0.000 3.002 154 I HA 0.873 5.045 4.170 0.003 0.000 0.310 154 I C -0.720 175.429 176.117 0.054 0.000 1.087 154 I CA -1.163 60.190 61.300 0.087 0.000 1.017 154 I CB 2.279 40.404 38.000 0.209 0.000 1.226 154 I HN 0.796 nan 8.210 nan 0.000 0.443 155 M N 4.442 124.046 119.600 0.007 0.000 2.253 155 M HA 0.571 5.053 4.480 0.003 0.000 0.314 155 M C -1.954 174.384 176.300 0.063 0.000 1.019 155 M CA -0.672 54.648 55.300 0.033 0.000 0.932 155 M CB 1.897 34.470 32.600 -0.045 0.000 1.606 155 M HN 0.535 nan 8.290 nan 0.000 0.430 156 V N 6.756 126.770 119.914 0.166 0.000 2.277 156 V HA 0.352 4.474 4.120 0.003 0.000 0.269 156 V C -0.085 176.122 176.094 0.188 0.000 1.036 156 V CA -0.555 61.823 62.300 0.130 0.000 0.821 156 V CB 0.845 32.780 31.823 0.186 0.000 1.052 156 V HN 0.834 nan 8.190 nan 0.000 0.462 157 L N 6.952 128.169 121.223 -0.009 0.000 2.417 157 L HA 0.382 4.724 4.340 0.003 0.000 0.268 157 L C -2.122 174.794 176.870 0.078 0.000 1.158 157 L CA -1.592 53.233 54.840 -0.025 0.000 0.819 157 L CB 1.157 43.057 42.059 -0.265 0.000 1.112 157 L HN 0.361 nan 8.230 nan 0.000 0.458 158 P HA 0.106 nan 4.420 nan 0.000 0.272 158 P C -0.035 177.385 177.300 0.199 0.000 1.223 158 P CA -0.213 62.962 63.100 0.124 0.000 0.784 158 P CB 0.526 32.268 31.700 0.069 0.000 0.923 159 R N 2.147 122.748 120.500 0.169 0.000 2.159 159 R HA -0.136 4.206 4.340 0.003 0.000 0.237 159 R C 1.362 177.699 176.300 0.063 0.000 1.131 159 R CA 1.197 57.369 56.100 0.120 0.000 0.982 159 R CB -0.225 30.100 30.300 0.041 0.000 0.868 159 R HN 0.631 nan 8.270 nan 0.000 0.453 160 E N 0.789 121.042 120.200 0.088 0.000 2.419 160 E HA 0.113 4.464 4.350 0.003 0.000 0.190 160 E C 0.553 177.207 176.600 0.090 0.000 1.040 160 E CA 0.529 56.988 56.400 0.099 0.000 0.900 160 E CB 0.098 29.886 29.700 0.146 0.000 1.054 160 E HN 0.265 nan 8.360 nan 0.000 0.462 161 G N 1.064 109.883 108.800 0.031 0.000 2.782 161 G HA2 -0.245 3.717 3.960 0.003 0.000 0.228 161 G HA3 -0.245 3.717 3.960 0.003 0.000 0.228 161 G C -0.476 174.266 174.900 -0.263 0.000 1.372 161 G CA -0.238 44.792 45.100 -0.117 0.000 0.862 161 G HN 0.232 nan 8.290 nan 0.000 0.547 162 L N 0.380 121.352 121.223 -0.418 0.000 2.418 162 L HA 0.689 5.031 4.340 0.003 0.000 0.265 162 L C 0.617 177.122 176.870 -0.608 0.000 1.143 162 L CA -0.539 54.011 54.840 -0.484 0.000 0.809 162 L CB 1.169 42.946 42.059 -0.470 0.000 1.124 162 L HN 0.713 nan 8.230 nan 0.000 0.456 163 H N -1.325 117.690 119.070 -0.092 0.000 2.980 163 H HA 0.283 4.841 4.556 0.003 0.000 0.367 163 H C -0.959 174.351 175.328 -0.030 0.000 1.206 163 H CA -0.948 55.053 56.048 -0.078 0.000 1.126 163 H CB 1.491 31.226 29.762 -0.046 0.000 1.838 163 H HN 0.636 nan 8.280 nan 0.000 0.552 164 D N 0.025 120.397 120.400 -0.047 0.000 2.447 164 D HA 0.125 4.767 4.640 0.003 0.000 0.265 164 D C 1.508 177.827 176.300 0.032 0.000 1.250 164 D CA -0.388 53.535 54.000 -0.128 0.000 1.046 164 D CB 0.105 40.741 40.800 -0.274 0.000 1.095 164 D HN 0.675 nan 8.370 nan 0.000 0.555 165 G N -1.412 107.407 108.800 0.032 0.000 2.708 165 G HA2 -0.156 3.806 3.960 0.003 0.000 0.210 165 G HA3 -0.156 3.806 3.960 0.003 0.000 0.210 165 G C 0.820 175.740 174.900 0.032 0.000 1.141 165 G CA 0.135 45.262 45.100 0.045 0.000 0.788 165 G HN 0.476 nan 8.290 nan 0.000 0.531 166 K N -0.772 119.643 120.400 0.024 0.000 2.413 166 K HA 0.336 4.658 4.320 0.003 0.000 0.204 166 K C 1.399 178.000 176.600 0.002 0.000 1.041 166 K CA 0.262 56.556 56.287 0.012 0.000 1.082 166 K CB 1.098 33.605 32.500 0.012 0.000 0.871 166 K HN 0.178 nan 8.250 nan 0.000 0.535 167 G N 1.878 110.685 108.800 0.011 0.000 2.175 167 G HA2 -0.218 3.744 3.960 0.003 0.000 0.244 167 G HA3 -0.218 3.744 3.960 0.003 0.000 0.244 167 G C -0.158 174.780 174.900 0.062 0.000 0.982 167 G CA -0.161 44.927 45.100 -0.021 0.000 0.641 167 G HN 0.039 nan 8.290 nan 0.000 0.527 168 K N 0.989 121.425 120.400 0.059 0.000 2.249 168 K HA 0.663 4.985 4.320 0.003 0.000 0.280 168 K C 0.810 177.438 176.600 0.047 0.000 1.033 168 K CA 0.309 56.625 56.287 0.048 0.000 0.946 168 K CB 1.264 33.749 32.500 -0.025 0.000 1.005 168 K HN 0.700 nan 8.250 nan 0.000 0.469 169 A N 3.652 126.483 122.820 0.019 0.000 2.462 169 A HA 0.270 4.592 4.320 0.003 0.000 0.243 169 A C -0.130 177.268 177.584 -0.310 0.000 1.076 169 A CA -0.096 51.792 52.037 -0.247 0.000 0.773 169 A CB -0.061 18.825 19.000 -0.191 0.000 1.010 169 A HN 0.638 nan 8.150 nan 0.000 0.493 170 L N 2.832 123.801 121.223 -0.425 0.000 2.345 170 L HA 0.346 4.688 4.340 0.003 0.000 0.274 170 L C -0.426 176.338 176.870 -0.175 0.000 0.999 170 L CA -0.197 54.353 54.840 -0.484 0.000 0.849 170 L CB 1.839 43.393 42.059 -0.842 0.000 1.220 170 L HN 0.703 nan 8.230 nan 0.000 0.422 171 T N 1.690 116.259 114.554 0.024 0.000 2.770 171 T HA 0.438 4.790 4.350 0.003 0.000 0.283 171 T C -0.476 174.356 174.700 0.221 0.000 0.988 171 T CA -0.416 61.688 62.100 0.006 0.000 0.957 171 T CB 0.521 69.335 68.868 -0.091 0.000 0.930 171 T HN 0.278 nan 8.240 nan 0.000 0.443 172 Y N 0.724 121.158 120.300 0.223 0.000 2.307 172 Y HA 0.519 5.071 4.550 0.003 0.000 0.324 172 Y C 0.764 176.648 175.900 -0.027 0.000 1.238 172 Y CA -1.214 56.894 58.100 0.013 0.000 1.280 172 Y CB 0.548 38.966 38.460 -0.069 0.000 1.248 172 Y HN 0.409 nan 8.280 nan 0.000 0.508 173 D N 0.605 121.083 120.400 0.130 0.000 2.240 173 D HA 0.012 4.654 4.640 0.003 0.000 0.206 173 D C -0.018 176.348 176.300 0.109 0.000 0.963 173 D CA 1.004 55.047 54.000 0.072 0.000 0.863 173 D CB 0.329 41.151 40.800 0.038 0.000 0.973 173 D HN 0.740 nan 8.370 nan 0.000 0.501 174 K N -0.281 120.203 120.400 0.141 0.000 2.555 174 K HA 0.583 4.905 4.320 0.003 0.000 0.279 174 K C -1.394 175.143 176.600 -0.104 0.000 0.986 174 K CA -0.837 55.468 56.287 0.029 0.000 0.880 174 K CB 2.394 34.838 32.500 -0.094 0.000 1.474 174 K HN -0.082 nan 8.250 nan 0.000 0.433 175 I N 0.942 121.353 120.570 -0.266 0.000 2.686 175 I HA 0.514 4.686 4.170 0.003 0.000 0.295 175 I C -1.907 173.965 176.117 -0.408 0.000 1.114 175 I CA -0.873 60.213 61.300 -0.357 0.000 1.038 175 I CB 1.752 39.512 38.000 -0.399 0.000 1.238 175 I HN 0.716 nan 8.210 nan 0.000 0.420 176 Y N 5.729 125.987 120.300 -0.069 0.000 2.536 176 Y HA 0.463 5.015 4.550 0.003 0.000 0.347 176 Y C -1.186 174.697 175.900 -0.028 0.000 1.000 176 Y CA -0.540 57.499 58.100 -0.101 0.000 1.051 176 Y CB 1.855 40.219 38.460 -0.161 0.000 1.259 176 Y HN 0.423 nan 8.280 nan 0.000 0.468 177 Y N 2.148 122.439 120.300 -0.014 0.000 2.338 177 Y HA 0.673 5.225 4.550 0.003 0.000 0.328 177 Y C -1.622 174.184 175.900 -0.157 0.000 0.965 177 Y CA -1.958 56.098 58.100 -0.074 0.000 1.208 177 Y CB 0.874 39.298 38.460 -0.059 0.000 1.132 177 Y HN 0.344 nan 8.280 nan 0.000 0.469 178 V N 6.574 126.248 119.914 -0.399 0.000 2.311 178 V HA 0.555 4.677 4.120 0.003 0.000 0.275 178 V C 0.549 176.120 176.094 -0.871 0.000 1.022 178 V CA -0.405 61.465 62.300 -0.717 0.000 0.830 178 V CB 1.025 32.375 31.823 -0.788 0.000 1.012 178 V HN 0.993 nan 8.190 nan 0.000 0.452 179 G N 3.539 111.789 108.800 -0.917 0.000 2.322 179 G HA2 0.534 4.496 3.960 0.003 0.000 0.309 179 G HA3 0.534 4.496 3.960 0.003 0.000 0.309 179 G C -0.541 174.201 174.900 -0.263 0.000 1.121 179 G CA -0.311 44.446 45.100 -0.571 0.000 0.886 179 G HN 0.701 nan 8.290 nan 0.000 0.447 180 E N 1.182 121.320 120.200 -0.104 0.000 2.191 180 E HA 0.441 4.793 4.350 0.003 0.000 0.278 180 E C -0.815 175.753 176.600 -0.055 0.000 0.972 180 E CA -0.697 55.760 56.400 0.095 0.000 0.804 180 E CB 1.316 31.211 29.700 0.324 0.000 1.110 180 E HN 0.333 nan 8.360 nan 0.000 0.394 181 Q N 3.410 123.112 119.800 -0.162 0.000 2.321 181 Q HA 0.214 4.556 4.340 0.003 0.000 0.270 181 Q C -1.826 173.908 176.000 -0.444 0.000 1.032 181 Q CA -0.821 54.756 55.803 -0.377 0.000 0.784 181 Q CB 1.352 29.701 28.738 -0.647 0.000 1.264 181 Q HN 0.536 nan 8.270 nan 0.000 0.448 182 D N 3.276 123.466 120.400 -0.349 0.000 2.249 182 D HA 0.315 4.957 4.640 0.003 0.000 0.246 182 D C -0.771 175.307 176.300 -0.371 0.000 1.114 182 D CA -0.134 53.687 54.000 -0.299 0.000 0.854 182 D CB 0.471 41.200 40.800 -0.118 0.000 1.132 182 D HN 0.218 nan 8.370 nan 0.000 0.461 183 F N 0.953 120.750 119.950 -0.254 0.000 2.507 183 F HA 0.376 4.905 4.527 0.003 0.000 0.327 183 F C -0.450 175.109 175.800 -0.401 0.000 1.068 183 F CA -1.042 56.860 58.000 -0.163 0.000 0.965 183 F CB 1.538 40.442 39.000 -0.159 0.000 1.192 183 F HN 0.188 nan 8.300 nan 0.000 0.476 184 Y N 1.660 122.130 120.300 0.284 0.000 2.749 184 Y HA 0.492 5.044 4.550 0.003 0.000 0.343 184 Y C -0.660 175.354 175.900 0.190 0.000 1.015 184 Y CA -0.995 57.226 58.100 0.202 0.000 1.270 184 Y CB 1.009 39.554 38.460 0.141 0.000 1.097 184 Y HN 0.143 nan 8.280 nan 0.000 0.571 185 V N 4.654 124.733 119.914 0.274 0.000 2.407 185 V HA 0.371 4.493 4.120 0.003 0.000 0.278 185 V C -2.135 174.189 176.094 0.382 0.000 1.037 185 V CA -2.315 60.138 62.300 0.256 0.000 0.900 185 V CB 1.294 33.142 31.823 0.042 0.000 0.983 185 V HN 0.411 nan 8.190 nan 0.000 0.459 186 P HA 0.300 nan 4.420 nan 0.000 0.269 186 P C -0.455 177.009 177.300 0.273 0.000 1.215 186 P CA -0.086 63.190 63.100 0.293 0.000 0.780 186 P CB 0.584 32.482 31.700 0.330 0.000 0.898 187 R N 1.266 121.845 120.500 0.130 0.000 2.807 187 R HA 0.354 4.696 4.340 0.003 0.000 0.276 187 R C -0.223 176.074 176.300 -0.005 0.000 0.979 187 R CA -0.847 55.249 56.100 -0.007 0.000 0.928 187 R CB 1.322 31.526 30.300 -0.160 0.000 1.191 187 R HN 0.503 nan 8.270 nan 0.000 0.471 188 D N -0.245 120.132 120.400 -0.037 0.000 2.447 188 D HA -0.055 4.587 4.640 0.003 0.000 0.265 188 D C 0.695 176.972 176.300 -0.037 0.000 1.250 188 D CA -0.510 53.474 54.000 -0.027 0.000 1.046 188 D CB 0.409 41.188 40.800 -0.036 0.000 1.095 188 D HN 0.640 nan 8.370 nan 0.000 0.555 189 E N -1.001 119.183 120.200 -0.027 0.000 2.409 189 E HA -0.177 4.175 4.350 0.003 0.000 0.198 189 E C 0.559 177.135 176.600 -0.038 0.000 1.024 189 E CA 0.578 56.961 56.400 -0.027 0.000 0.861 189 E CB -0.415 29.274 29.700 -0.018 0.000 0.788 189 E HN 0.258 nan 8.360 nan 0.000 0.521 190 N N 0.384 119.055 118.700 -0.047 0.000 2.336 190 N HA 0.049 4.791 4.740 0.003 0.000 0.189 190 N C 0.975 176.439 175.510 -0.077 0.000 1.113 190 N CA 0.895 53.914 53.050 -0.052 0.000 0.858 190 N CB 1.191 39.651 38.487 -0.045 0.000 0.970 190 N HN 0.456 nan 8.380 nan 0.000 0.471 191 G N 0.702 109.441 108.800 -0.102 0.000 2.157 191 G HA2 -0.266 3.696 3.960 0.003 0.000 0.239 191 G HA3 -0.266 3.696 3.960 0.003 0.000 0.239 191 G C -0.040 174.706 174.900 -0.257 0.000 0.982 191 G CA -0.018 44.983 45.100 -0.165 0.000 0.650 191 G HN 0.213 nan 8.290 nan 0.000 0.527 192 K N 0.238 120.527 120.400 -0.184 0.000 2.205 192 K HA 0.589 4.911 4.320 0.003 0.000 0.279 192 K C 0.204 176.702 176.600 -0.170 0.000 1.027 192 K CA -0.580 55.604 56.287 -0.172 0.000 0.932 192 K CB 0.325 32.784 32.500 -0.069 0.000 1.032 192 K HN 0.280 nan 8.250 nan 0.000 0.466 193 Y N 1.886 122.195 120.300 0.015 0.000 2.511 193 Y HA -0.009 4.543 4.550 0.003 0.000 0.332 193 Y C 0.816 176.709 175.900 -0.011 0.000 1.177 193 Y CA 0.239 58.356 58.100 0.028 0.000 1.422 193 Y CB 0.548 39.036 38.460 0.047 0.000 1.271 193 Y HN 0.264 nan 8.280 nan 0.000 0.550 194 K N 3.798 124.283 120.400 0.142 0.000 2.118 194 K HA 0.379 4.701 4.320 0.003 0.000 0.264 194 K C -0.639 175.885 176.600 -0.127 0.000 1.000 194 K CA -0.805 55.440 56.287 -0.070 0.000 0.929 194 K CB 0.911 33.305 32.500 -0.177 0.000 1.021 194 K HN 0.515 nan 8.250 nan 0.000 0.463 195 K N 1.655 121.873 120.400 -0.303 0.000 2.318 195 K HA 0.403 4.725 4.320 0.003 0.000 0.249 195 K C -1.244 175.116 176.600 -0.400 0.000 0.942 195 K CA -0.767 55.415 56.287 -0.175 0.000 0.808 195 K CB 1.368 33.827 32.500 -0.067 0.000 1.189 195 K HN 0.390 nan 8.250 nan 0.000 0.428 196 Y N 0.010 120.411 120.300 0.168 0.000 2.545 196 Y HA 0.166 4.718 4.550 0.003 0.000 0.348 196 Y C 1.100 177.144 175.900 0.240 0.000 1.002 196 Y CA -0.794 57.407 58.100 0.168 0.000 1.039 196 Y CB 1.913 40.453 38.460 0.133 0.000 1.271 196 Y HN 0.636 nan 8.280 nan 0.000 0.467 197 E N 1.338 121.702 120.200 0.274 0.000 2.051 197 E HA 0.116 4.468 4.350 0.003 0.000 0.189 197 E C -0.002 176.696 176.600 0.162 0.000 0.979 197 E CA 0.953 57.471 56.400 0.198 0.000 0.803 197 E CB 0.218 29.987 29.700 0.115 0.000 0.761 197 E HN 0.551 nan 8.360 nan 0.000 0.451 198 A N 0.266 123.085 122.820 -0.001 0.000 2.380 198 A HA 0.410 4.732 4.320 0.003 0.000 0.315 198 A C -2.209 175.092 177.584 -0.472 0.000 1.101 198 A CA -1.490 50.443 52.037 -0.174 0.000 0.771 198 A CB 0.912 19.890 19.000 -0.037 0.000 1.287 198 A HN -0.187 nan 8.150 nan 0.000 0.436 199 P HA -0.149 nan 4.420 nan 0.000 0.215 199 P C 1.677 179.037 177.300 0.099 0.000 1.157 199 P CA 2.271 65.207 63.100 -0.274 0.000 0.874 199 P CB 0.144 31.807 31.700 -0.062 0.000 0.790 200 G N -0.153 108.716 108.800 0.116 0.000 2.450 200 G HA2 -0.264 3.698 3.960 0.003 0.000 0.220 200 G HA3 -0.264 3.698 3.960 0.003 0.000 0.220 200 G C 1.150 176.025 174.900 -0.042 0.000 1.130 200 G CA 0.955 46.101 45.100 0.077 0.000 0.760 200 G HN 0.192 nan 8.290 nan 0.000 0.557 201 D N 0.923 121.291 120.400 -0.054 0.000 2.221 201 D HA -0.033 4.609 4.640 0.003 0.000 0.204 201 D C 2.551 178.714 176.300 -0.228 0.000 0.982 201 D CA 1.175 55.157 54.000 -0.030 0.000 0.857 201 D CB -0.206 40.667 40.800 0.122 0.000 0.934 201 D HN 0.381 nan 8.370 nan 0.000 0.475 202 A N -0.656 121.847 122.820 -0.529 0.000 2.275 202 A HA -0.011 4.311 4.320 0.003 0.000 0.212 202 A C 1.756 179.075 177.584 -0.442 0.000 1.201 202 A CA -0.137 51.301 52.037 -0.999 0.000 0.843 202 A CB -0.493 17.791 19.000 -1.193 0.000 0.873 202 A HN 0.189 nan 8.150 nan 0.000 0.492 203 Y N 1.041 121.063 120.300 -0.464 0.000 2.053 203 Y HA -0.309 4.243 4.550 0.003 0.000 0.277 203 Y C 2.298 177.929 175.900 -0.449 0.000 1.159 203 Y CA 2.600 60.282 58.100 -0.696 0.000 1.125 203 Y CB -0.140 37.787 38.460 -0.888 0.000 0.969 203 Y HN 0.469 nan 8.280 nan 0.000 0.492 204 E N -0.400 119.707 120.200 -0.155 0.000 2.058 204 E HA -0.241 4.111 4.350 0.003 0.000 0.194 204 E C 1.849 178.360 176.600 -0.148 0.000 0.997 204 E CA 1.434 57.762 56.400 -0.120 0.000 0.801 204 E CB -0.183 29.506 29.700 -0.019 0.000 0.746 204 E HN 0.541 nan 8.360 nan 0.000 0.450 205 D N -0.292 120.049 120.400 -0.098 0.000 2.144 205 D HA -0.111 4.531 4.640 0.003 0.000 0.199 205 D C 1.948 178.223 176.300 -0.041 0.000 0.984 205 D CA 1.247 55.239 54.000 -0.014 0.000 0.834 205 D CB -0.394 40.475 40.800 0.115 0.000 0.955 205 D HN 0.118 nan 8.370 nan 0.000 0.465 206 T N 0.393 114.867 114.554 -0.134 0.000 2.737 206 T HA -0.071 4.281 4.350 0.003 0.000 0.265 206 T C 2.275 176.884 174.700 -0.152 0.000 1.038 206 T CA 0.652 62.704 62.100 -0.079 0.000 1.144 206 T CB -0.316 68.520 68.868 -0.054 0.000 0.866 206 T HN -0.030 nan 8.240 nan 0.000 0.434 207 V N 1.848 121.552 119.914 -0.350 0.000 2.392 207 V HA -0.204 3.918 4.120 0.003 0.000 0.249 207 V C 2.496 178.492 176.094 -0.162 0.000 1.059 207 V CA 1.730 63.837 62.300 -0.323 0.000 1.051 207 V CB -0.594 30.966 31.823 -0.438 0.000 0.658 207 V HN 0.469 nan 8.190 nan 0.000 0.455 208 K N 0.096 120.431 120.400 -0.108 0.000 2.063 208 K HA -0.174 4.148 4.320 0.003 0.000 0.208 208 K C 2.013 178.613 176.600 -0.000 0.000 1.048 208 K CA 1.844 58.107 56.287 -0.041 0.000 0.928 208 K CB -0.198 32.294 32.500 -0.014 0.000 0.713 208 K HN 0.344 nan 8.250 nan 0.000 0.442 209 V N 1.410 121.347 119.914 0.039 0.000 2.358 209 V HA -0.255 3.867 4.120 0.003 0.000 0.246 209 V C 2.370 178.540 176.094 0.127 0.000 1.047 209 V CA 1.905 64.284 62.300 0.131 0.000 1.035 209 V CB -0.412 31.549 31.823 0.230 0.000 0.658 209 V HN 0.384 nan 8.190 nan 0.000 0.452 210 M N -0.572 118.993 119.600 -0.058 0.000 2.108 210 M HA -0.210 4.272 4.480 0.003 0.000 0.261 210 M C 2.369 178.558 176.300 -0.186 0.000 1.066 210 M CA 1.883 56.956 55.300 -0.378 0.000 1.107 210 M CB -0.502 31.832 32.600 -0.443 0.000 1.356 210 M HN 0.152 nan 8.290 nan 0.000 0.406 211 R N -0.214 120.230 120.500 -0.094 0.000 2.241 211 R HA -0.100 4.242 4.340 0.003 0.000 0.224 211 R C 2.117 178.417 176.300 0.001 0.000 1.101 211 R CA 1.680 57.752 56.100 -0.047 0.000 0.995 211 R CB -0.596 29.682 30.300 -0.037 0.000 0.870 211 R HN 0.545 nan 8.270 nan 0.000 0.463 212 T N -1.828 112.750 114.554 0.039 0.000 3.118 212 T HA 0.060 4.412 4.350 0.003 0.000 0.260 212 T C 1.101 175.856 174.700 0.091 0.000 1.139 212 T CA 0.197 62.337 62.100 0.067 0.000 1.085 212 T CB -0.134 68.789 68.868 0.091 0.000 0.934 212 T HN 0.289 nan 8.240 nan 0.000 0.518 213 L N 0.249 121.536 121.223 0.106 0.000 4.179 213 L HA -0.145 4.197 4.340 0.003 0.000 0.418 213 L C -0.488 176.514 176.870 0.220 0.000 1.168 213 L CA 0.645 55.572 54.840 0.146 0.000 0.972 213 L CB -2.786 39.322 42.059 0.081 0.000 2.005 213 L HN 0.396 nan 8.230 nan 0.000 0.935 214 T N 0.667 115.381 114.554 0.266 0.000 2.934 214 T HA 0.423 4.775 4.350 0.003 0.000 0.328 214 T C -2.150 172.613 174.700 0.105 0.000 1.068 214 T CA -0.993 61.203 62.100 0.160 0.000 1.018 214 T CB 1.965 70.890 68.868 0.095 0.000 1.009 214 T HN -0.012 nan 8.240 nan 0.000 0.471 215 P HA 0.140 nan 4.420 nan 0.000 0.271 215 P C 0.998 178.165 177.300 -0.221 0.000 1.218 215 P CA -0.266 62.489 63.100 -0.575 0.000 0.780 215 P CB 0.867 32.196 31.700 -0.619 0.000 0.901 216 T N -1.315 113.159 114.554 -0.133 0.000 3.014 216 T HA 0.029 4.381 4.350 0.003 0.000 0.263 216 T C 0.234 174.805 174.700 -0.216 0.000 1.078 216 T CA 0.835 62.934 62.100 -0.002 0.000 1.135 216 T CB -0.496 68.537 68.868 0.275 0.000 0.895 216 T HN 0.518 nan 8.240 nan 0.000 0.480 217 H N -0.777 118.218 119.070 -0.125 0.000 2.894 217 H HA 0.706 5.264 4.556 0.003 0.000 0.367 217 H C -1.530 173.712 175.328 -0.144 0.000 1.144 217 H CA -0.875 55.113 56.048 -0.100 0.000 1.180 217 H CB 2.230 31.975 29.762 -0.029 0.000 1.758 217 H HN 0.017 nan 8.280 nan 0.000 0.541 218 V N 3.281 123.152 119.914 -0.072 0.000 2.447 218 V HA 0.528 4.650 4.120 0.003 0.000 0.292 218 V C -0.558 175.385 176.094 -0.252 0.000 1.021 218 V CA -0.747 61.447 62.300 -0.177 0.000 0.850 218 V CB 1.395 33.097 31.823 -0.203 0.000 1.005 218 V HN 0.690 nan 8.190 nan 0.000 0.426 219 V N 1.324 121.095 119.914 -0.237 0.000 3.102 219 V HA 0.791 4.913 4.120 0.003 0.000 0.312 219 V C -1.262 174.710 176.094 -0.203 0.000 1.135 219 V CA -0.855 61.278 62.300 -0.278 0.000 1.022 219 V CB 2.513 34.301 31.823 -0.059 0.000 1.056 219 V HN 0.415 nan 8.190 nan 0.000 0.436 220 F N 1.024 120.895 119.950 -0.132 0.000 2.450 220 F HA 0.572 5.101 4.527 0.003 0.000 0.332 220 F C 1.214 176.911 175.800 -0.172 0.000 1.093 220 F CA -0.806 57.084 58.000 -0.183 0.000 1.003 220 F CB 0.707 39.598 39.000 -0.181 0.000 1.151 220 F HN 0.928 nan 8.300 nan 0.000 0.474 221 N N 1.381 120.074 118.700 -0.011 0.000 2.721 221 N HA -0.244 4.498 4.740 0.003 0.000 0.249 221 N C 1.037 176.539 175.510 -0.013 0.000 1.072 221 N CA 0.573 53.581 53.050 -0.069 0.000 0.710 221 N CB -0.673 37.762 38.487 -0.087 0.000 0.993 221 N HN 1.173 nan 8.380 nan 0.000 0.547 222 G N -2.006 106.805 108.800 0.018 0.000 2.184 222 G HA2 -0.084 3.878 3.960 0.003 0.000 0.264 222 G HA3 -0.084 3.878 3.960 0.003 0.000 0.264 222 G C 0.008 174.971 174.900 0.105 0.000 0.975 222 G CA 0.749 45.909 45.100 0.100 0.000 0.642 222 G HN 1.329 nan 8.290 nan 0.000 0.536 223 A N -1.575 121.269 122.820 0.040 0.000 2.608 223 A HA 0.749 5.071 4.320 0.003 0.000 0.292 223 A C -0.218 177.347 177.584 -0.031 0.000 1.066 223 A CA 0.094 52.130 52.037 -0.000 0.000 0.676 223 A CB 1.007 19.988 19.000 -0.032 0.000 1.277 223 A HN 1.424 nan 8.150 nan 0.000 0.413 224 V N 1.455 121.348 119.914 -0.035 0.000 2.599 224 V HA 0.395 4.517 4.120 0.003 0.000 0.300 224 V C 1.711 177.764 176.094 -0.067 0.000 1.034 224 V CA 2.028 64.290 62.300 -0.063 0.000 1.115 224 V CB 0.535 32.339 31.823 -0.032 0.000 0.934 224 V HN 2.475 nan 8.190 nan 0.000 0.485 225 G N 3.985 112.727 108.800 -0.096 0.000 2.175 225 G HA2 -0.278 3.684 3.960 0.003 0.000 0.265 225 G HA3 -0.278 3.684 3.960 0.003 0.000 0.265 225 G C 1.020 175.877 174.900 -0.072 0.000 0.979 225 G CA 0.606 45.651 45.100 -0.091 0.000 0.663 225 G HN 1.410 nan 8.290 nan 0.000 0.533 226 A N -0.617 122.170 122.820 -0.055 0.000 2.024 226 A HA 0.306 4.628 4.320 0.003 0.000 0.220 226 A C 1.842 179.389 177.584 -0.062 0.000 1.164 226 A CA 1.603 53.615 52.037 -0.042 0.000 0.643 226 A CB -0.115 18.869 19.000 -0.027 0.000 0.806 226 A HN 0.949 nan 8.150 nan 0.000 0.451 227 L N 0.795 121.971 121.223 -0.079 0.000 3.154 227 L HA 0.217 4.559 4.340 0.003 0.000 0.266 227 L C 0.289 177.062 176.870 -0.162 0.000 1.300 227 L CA -0.057 54.699 54.840 -0.139 0.000 1.028 227 L CB -0.056 41.897 42.059 -0.177 0.000 1.412 227 L HN 0.433 nan 8.230 nan 0.000 0.564 228 T N -4.506 109.965 114.554 -0.138 0.000 2.864 228 T HA 0.800 5.152 4.350 0.003 0.000 0.289 228 T C 0.732 175.432 174.700 0.001 0.000 1.082 228 T CA 0.037 62.050 62.100 -0.146 0.000 1.009 228 T CB 2.466 71.126 68.868 -0.346 0.000 1.234 228 T HN 0.273 nan 8.240 nan 0.000 0.526 229 G N 1.293 110.166 108.800 0.121 0.000 2.622 229 G HA2 -0.313 3.649 3.960 0.003 0.000 0.307 229 G HA3 -0.313 3.649 3.960 0.003 0.000 0.307 229 G C 0.435 175.373 174.900 0.064 0.000 1.226 229 G CA 0.722 45.881 45.100 0.098 0.000 0.997 229 G HN 0.824 nan 8.290 nan 0.000 0.551 230 D N 1.238 121.664 120.400 0.043 0.000 2.371 230 D HA 0.050 4.692 4.640 0.003 0.000 0.221 230 D C 1.914 178.235 176.300 0.035 0.000 0.986 230 D CA 1.065 55.088 54.000 0.038 0.000 0.899 230 D CB 0.032 40.852 40.800 0.034 0.000 0.902 230 D HN 0.547 nan 8.370 nan 0.000 0.530 231 K N 0.182 120.591 120.400 0.016 0.000 2.455 231 K HA 0.344 4.666 4.320 0.003 0.000 0.206 231 K C 0.279 176.836 176.600 -0.072 0.000 1.027 231 K CA -0.309 55.977 56.287 -0.001 0.000 1.113 231 K CB 1.434 33.931 32.500 -0.006 0.000 0.850 231 K HN -0.072 nan 8.250 nan 0.000 0.503 232 A N 1.306 124.093 122.820 -0.055 0.000 2.466 232 A HA 0.237 4.559 4.320 0.003 0.000 0.238 232 A C 0.297 177.724 177.584 -0.261 0.000 1.074 232 A CA -0.068 51.894 52.037 -0.125 0.000 0.774 232 A CB 0.124 19.129 19.000 0.008 0.000 1.015 232 A HN 0.228 nan 8.150 nan 0.000 0.498 233 M N 1.099 120.338 119.600 -0.601 0.000 2.202 233 M HA 0.383 4.864 4.480 0.003 0.000 0.316 233 M C 0.740 176.803 176.300 -0.395 0.000 1.138 233 M CA 0.254 55.035 55.300 -0.865 0.000 1.151 233 M CB 1.068 32.469 32.600 -1.998 0.000 1.422 233 M HN 0.888 nan 8.290 nan 0.000 0.471 234 T N -0.985 113.539 114.554 -0.050 0.000 2.901 234 T HA 0.954 5.306 4.350 0.003 0.000 0.293 234 T C -0.946 173.854 174.700 0.168 0.000 1.084 234 T CA -0.833 61.324 62.100 0.095 0.000 1.008 234 T CB 2.089 71.022 68.868 0.109 0.000 1.170 234 T HN 0.921 nan 8.240 nan 0.000 0.509 235 A N 0.250 123.059 122.820 -0.018 0.000 2.540 235 A HA 0.947 5.269 4.320 0.003 0.000 0.291 235 A C -1.222 176.278 177.584 -0.140 0.000 1.083 235 A CA -0.660 51.305 52.037 -0.121 0.000 0.650 235 A CB 0.738 19.452 19.000 -0.477 0.000 1.292 235 A HN 1.851 nan 8.150 nan 0.000 0.435 236 A N -0.348 122.422 122.820 -0.082 0.000 2.423 236 A HA 0.732 5.053 4.320 0.003 0.000 0.304 236 A C -0.386 177.207 177.584 0.016 0.000 1.104 236 A CA -0.510 51.515 52.037 -0.021 0.000 0.757 236 A CB 1.015 20.025 19.000 0.017 0.000 1.313 236 A HN 1.695 nan 8.150 nan 0.000 0.423 237 V N 1.296 121.242 119.914 0.055 0.000 2.694 237 V HA 0.373 4.495 4.120 0.003 0.000 0.306 237 V C 1.634 177.763 176.094 0.059 0.000 1.054 237 V CA 2.227 64.579 62.300 0.087 0.000 1.161 237 V CB 0.382 32.251 31.823 0.077 0.000 0.916 237 V HN 2.137 nan 8.190 nan 0.000 0.490 238 G N 3.514 112.343 108.800 0.049 0.000 2.241 238 G HA2 -0.234 3.728 3.960 0.003 0.000 0.244 238 G HA3 -0.234 3.728 3.960 0.003 0.000 0.244 238 G C 0.219 175.134 174.900 0.024 0.000 0.998 238 G CA 0.284 45.397 45.100 0.021 0.000 0.621 238 G HN 0.694 nan 8.290 nan 0.000 0.519 239 E N 1.033 121.265 120.200 0.053 0.000 2.331 239 E HA 0.473 4.825 4.350 0.003 0.000 0.272 239 E C 0.081 176.700 176.600 0.032 0.000 1.036 239 E CA -0.348 56.083 56.400 0.052 0.000 0.864 239 E CB 0.373 30.112 29.700 0.066 0.000 1.035 239 E HN 0.322 nan 8.360 nan 0.000 0.408 240 K N 2.370 122.749 120.400 -0.034 0.000 2.211 240 K HA 0.370 4.692 4.320 0.003 0.000 0.275 240 K C -1.136 175.317 176.600 -0.244 0.000 1.024 240 K CA -0.607 55.545 56.287 -0.224 0.000 0.887 240 K CB 1.688 34.075 32.500 -0.188 0.000 1.084 240 K HN 0.172 nan 8.250 nan 0.000 0.463 241 V N 4.120 123.840 119.914 -0.324 0.000 2.588 241 V HA 0.330 4.452 4.120 0.003 0.000 0.304 241 V C -0.926 175.008 176.094 -0.267 0.000 1.042 241 V CA -1.056 61.155 62.300 -0.148 0.000 0.877 241 V CB 1.701 33.624 31.823 0.167 0.000 0.996 241 V HN 0.560 nan 8.190 nan 0.000 0.425 242 L N 5.925 127.000 121.223 -0.247 0.000 2.282 242 L HA 0.645 4.987 4.340 0.003 0.000 0.288 242 L C -0.592 176.258 176.870 -0.034 0.000 1.033 242 L CA 0.175 54.913 54.840 -0.170 0.000 0.807 242 L CB 1.108 42.892 42.059 -0.457 0.000 1.209 242 L HN 0.562 nan 8.230 nan 0.000 0.423 243 I N 6.116 126.747 120.570 0.102 0.000 2.390 243 I HA 0.299 4.471 4.170 0.003 0.000 0.283 243 I C -0.621 175.629 176.117 0.221 0.000 1.016 243 I CA -0.754 60.641 61.300 0.158 0.000 1.151 243 I CB 1.547 39.635 38.000 0.146 0.000 1.293 243 I HN 0.234 nan 8.210 nan 0.000 0.458 244 V N 5.722 125.750 119.914 0.190 0.000 2.546 244 V HA 0.227 4.349 4.120 0.003 0.000 0.284 244 V C -0.356 175.950 176.094 0.354 0.000 1.050 244 V CA -0.264 62.177 62.300 0.235 0.000 0.981 244 V CB 1.119 33.016 31.823 0.125 0.000 0.990 244 V HN 0.637 nan 8.190 nan 0.000 0.474 245 H N 2.566 121.789 119.070 0.256 0.000 2.667 245 H HA 0.670 5.228 4.556 0.003 0.000 0.353 245 H C -0.340 175.104 175.328 0.194 0.000 1.072 245 H CA -0.192 55.991 56.048 0.225 0.000 1.214 245 H CB 1.668 31.584 29.762 0.257 0.000 1.600 245 H HN 0.807 nan 8.280 nan 0.000 0.527 246 S N 4.397 120.310 115.700 0.355 0.000 2.599 246 S HA 0.479 4.951 4.470 0.003 0.000 0.287 246 S C -1.259 173.456 174.600 0.192 0.000 1.105 246 S CA -0.957 57.396 58.200 0.254 0.000 0.899 246 S CB 2.529 65.851 63.200 0.203 0.000 1.100 246 S HN 0.600 nan 8.310 nan 0.000 0.482 247 Q N 0.358 120.220 119.800 0.102 0.000 2.406 247 Q HA 0.478 4.820 4.340 0.003 0.000 0.244 247 Q C 0.080 176.081 176.000 0.002 0.000 0.884 247 Q CA -0.275 55.555 55.803 0.044 0.000 0.813 247 Q CB 1.583 30.345 28.738 0.040 0.000 1.368 247 Q HN 0.984 nan 8.270 nan 0.000 0.439 248 A N 3.040 125.841 122.820 -0.032 0.000 2.119 248 A HA -0.055 4.267 4.320 0.003 0.000 0.216 248 A C 1.209 178.747 177.584 -0.077 0.000 1.152 248 A CA 1.715 53.713 52.037 -0.066 0.000 0.708 248 A CB 0.136 19.073 19.000 -0.105 0.000 0.805 248 A HN 0.620 nan 8.150 nan 0.000 0.460 249 N N -1.998 116.676 118.700 -0.044 0.000 2.218 249 N HA 0.135 4.877 4.740 0.003 0.000 0.224 249 N C 0.154 175.670 175.510 0.011 0.000 1.248 249 N CA -0.013 53.022 53.050 -0.025 0.000 0.875 249 N CB 0.532 39.011 38.487 -0.014 0.000 1.165 249 N HN 0.351 nan 8.380 nan 0.000 0.485 250 R N 0.140 120.646 120.500 0.009 0.000 2.668 250 R HA 0.274 4.616 4.340 0.003 0.000 0.272 250 R C -1.459 174.826 176.300 -0.024 0.000 1.019 250 R CA -0.633 55.479 56.100 0.020 0.000 0.894 250 R CB 0.932 31.264 30.300 0.053 0.000 1.228 250 R HN -0.000 nan 8.270 nan 0.000 0.460 251 D N 1.189 121.572 120.400 -0.028 0.000 2.449 251 D HA 0.103 4.745 4.640 0.003 0.000 0.236 251 D C -0.175 176.031 176.300 -0.156 0.000 1.149 251 D CA 0.825 54.733 54.000 -0.153 0.000 0.878 251 D CB 1.413 42.228 40.800 0.026 0.000 1.198 251 D HN 0.442 nan 8.370 nan 0.000 0.446 252 T N -0.347 114.010 114.554 -0.329 0.000 2.841 252 T HA 0.601 4.953 4.350 0.003 0.000 0.296 252 T C -1.485 173.044 174.700 -0.286 0.000 1.166 252 T CA -1.002 60.973 62.100 -0.208 0.000 1.007 252 T CB 1.065 69.860 68.868 -0.122 0.000 1.253 252 T HN 0.521 nan 8.240 nan 0.000 0.511 253 R N 1.907 122.296 120.500 -0.186 0.000 2.734 253 R HA 0.394 4.736 4.340 0.003 0.000 0.268 253 R C -3.244 172.833 176.300 -0.372 0.000 1.785 253 R CA -1.789 54.216 56.100 -0.159 0.000 1.461 253 R CB 0.763 31.107 30.300 0.072 0.000 1.308 253 R HN 0.321 nan 8.270 nan 0.000 0.586 254 P HA 0.024 nan 4.420 nan 0.000 0.268 254 P C -1.040 175.510 177.300 -1.251 0.000 1.205 254 P CA 0.166 62.627 63.100 -1.065 0.000 0.771 254 P CB 0.452 31.420 31.700 -1.220 0.000 0.858 255 H N 1.929 120.417 119.070 -0.970 0.000 2.947 255 H HA 0.527 5.085 4.556 0.003 0.000 0.354 255 H C -1.852 173.307 175.328 -0.282 0.000 1.085 255 H CA -0.880 54.808 56.048 -0.601 0.000 1.253 255 H CB 0.815 30.494 29.762 -0.138 0.000 1.757 255 H HN 0.163 nan 8.280 nan 0.000 0.523 256 L N 5.875 126.709 121.223 -0.648 0.000 2.272 256 L HA 0.353 4.695 4.340 0.003 0.000 0.284 256 L C -0.352 176.221 176.870 -0.495 0.000 1.045 256 L CA -0.356 54.339 54.840 -0.242 0.000 0.842 256 L CB 0.304 42.296 42.059 -0.113 0.000 1.224 256 L HN 0.842 nan 8.230 nan 0.000 0.430 257 M N 5.673 125.186 119.600 -0.145 0.000 2.364 257 M HA 0.331 4.813 4.480 0.003 0.000 0.342 257 M C 1.143 177.518 176.300 0.124 0.000 1.601 257 M CA 1.471 56.830 55.300 0.099 0.000 1.156 257 M CB -0.204 32.574 32.600 0.297 0.000 1.912 257 M HN 0.918 nan 8.290 nan 0.000 0.460 258 G N 2.762 111.583 108.800 0.035 0.000 2.195 258 G HA2 -0.163 3.799 3.960 0.003 0.000 0.224 258 G HA3 -0.163 3.799 3.960 0.003 0.000 0.224 258 G C -0.009 174.967 174.900 0.126 0.000 0.990 258 G CA -0.208 44.894 45.100 0.002 0.000 0.639 258 G HN 1.083 nan 8.290 nan 0.000 0.514 259 G N -1.352 107.404 108.800 -0.074 0.000 3.243 259 G HA2 0.786 4.748 3.960 0.003 0.000 0.248 259 G HA3 0.786 4.748 3.960 0.003 0.000 0.248 259 G C -0.879 173.447 174.900 -0.957 0.000 1.267 259 G CA -0.113 44.733 45.100 -0.423 0.000 0.906 259 G HN 0.636 nan 8.290 nan 0.000 0.592 260 H N -2.582 115.985 119.070 -0.839 0.000 2.933 260 H HA 0.557 5.115 4.556 0.003 0.000 0.310 260 H C -0.164 174.899 175.328 -0.442 0.000 1.351 260 H CA -0.187 55.647 56.048 -0.356 0.000 1.137 260 H CB 1.651 31.344 29.762 -0.115 0.000 1.853 260 H HN 0.805 nan 8.280 nan 0.000 0.539 261 G N 0.205 108.966 108.800 -0.065 0.000 2.655 261 G HA2 0.163 4.125 3.960 0.003 0.000 0.334 261 G HA3 0.163 4.125 3.960 0.003 0.000 0.334 261 G C -0.254 174.518 174.900 -0.212 0.000 1.099 261 G CA -0.397 44.456 45.100 -0.411 0.000 1.075 261 G HN 0.563 nan 8.290 nan 0.000 0.463 262 D N 1.125 121.515 120.400 -0.017 0.000 2.123 262 D HA -0.075 4.567 4.640 0.003 0.000 0.196 262 D C -0.129 175.754 176.300 -0.695 0.000 0.992 262 D CA 1.634 55.495 54.000 -0.233 0.000 0.833 262 D CB 0.100 40.874 40.800 -0.043 0.000 0.954 262 D HN 0.502 nan 8.370 nan 0.000 0.455 263 Y N -1.010 119.176 120.300 -0.190 0.000 2.386 263 Y HA 0.460 5.012 4.550 0.003 0.000 0.334 263 Y C -0.503 175.062 175.900 -0.559 0.000 1.002 263 Y CA -0.899 56.930 58.100 -0.451 0.000 1.068 263 Y CB 2.313 40.403 38.460 -0.617 0.000 1.203 263 Y HN -0.419 nan 8.280 nan 0.000 0.443 264 V N 2.717 122.319 119.914 -0.521 0.000 2.525 264 V HA 0.239 4.361 4.120 0.003 0.000 0.299 264 V C -1.060 174.820 176.094 -0.357 0.000 1.034 264 V CA -1.120 60.898 62.300 -0.470 0.000 0.863 264 V CB 1.689 33.128 31.823 -0.641 0.000 0.999 264 V HN 0.772 nan 8.190 nan 0.000 0.423 265 W N 4.056 125.355 121.300 -0.001 0.000 2.226 265 W HA 0.357 5.018 4.660 0.003 0.000 0.379 265 W C 1.086 177.602 176.519 -0.005 0.000 0.923 265 W CA -0.280 57.087 57.345 0.037 0.000 1.524 265 W CB 0.913 30.439 29.460 0.110 0.000 1.552 265 W HN 0.835 nan 8.180 nan 0.000 0.337 266 A N 1.901 124.797 122.820 0.127 0.000 1.933 266 A HA -0.212 4.110 4.320 0.003 0.000 0.218 266 A C 2.101 179.766 177.584 0.135 0.000 1.175 266 A CA 2.378 54.507 52.037 0.154 0.000 0.628 266 A CB -0.611 18.491 19.000 0.169 0.000 0.814 266 A HN 0.485 nan 8.150 nan 0.000 0.444 267 T N -4.488 110.129 114.554 0.104 0.000 3.113 267 T HA 0.360 4.712 4.350 0.003 0.000 0.256 267 T C 1.485 176.155 174.700 -0.050 0.000 1.131 267 T CA 1.136 63.261 62.100 0.042 0.000 1.074 267 T CB -0.112 68.778 68.868 0.037 0.000 0.944 267 T HN 1.714 nan 8.240 nan 0.000 0.516 268 G N 1.438 110.221 108.800 -0.028 0.000 2.184 268 G HA2 -0.219 3.743 3.960 0.003 0.000 0.264 268 G HA3 -0.219 3.743 3.960 0.003 0.000 0.264 268 G C -0.074 174.495 174.900 -0.552 0.000 0.975 268 G CA 0.119 45.085 45.100 -0.224 0.000 0.642 268 G HN 0.609 nan 8.290 nan 0.000 0.536 269 K N 0.125 120.318 120.400 -0.347 0.000 2.265 269 K HA 0.549 4.871 4.320 0.003 0.000 0.267 269 K C 0.764 177.263 176.600 -0.168 0.000 0.994 269 K CA -1.152 54.898 56.287 -0.395 0.000 0.860 269 K CB 0.691 33.076 32.500 -0.191 0.000 1.099 269 K HN 0.155 nan 8.250 nan 0.000 0.448 270 F N 0.659 120.533 119.950 -0.125 0.000 2.451 270 F HA -0.115 4.415 4.527 0.004 0.000 0.299 270 F C 1.426 177.273 175.800 0.079 0.000 1.101 270 F CA 0.316 58.222 58.000 -0.157 0.000 1.436 270 F CB 0.126 38.950 39.000 -0.294 0.000 1.074 270 F HN 0.430 nan 8.300 nan 0.000 0.553 271 N N -0.407 118.425 118.700 0.220 0.000 2.461 271 N HA -0.005 4.737 4.740 0.003 0.000 0.188 271 N C 0.052 175.668 175.510 0.177 0.000 1.134 271 N CA 0.519 53.679 53.050 0.183 0.000 0.878 271 N CB -0.027 38.536 38.487 0.128 0.000 0.972 271 N HN -0.009 nan 8.380 nan 0.000 0.456 272 T N 3.004 117.684 114.554 0.210 0.000 2.733 272 T HA 0.314 4.666 4.350 0.003 0.000 0.294 272 T C -2.500 172.353 174.700 0.254 0.000 0.956 272 T CA -1.342 60.867 62.100 0.182 0.000 0.987 272 T CB 1.871 70.826 68.868 0.145 0.000 0.920 272 T HN -0.039 nan 8.240 nan 0.000 0.470 273 P HA 0.110 nan 4.420 nan 0.000 0.265 273 P C -2.349 174.954 177.300 0.005 0.000 1.187 273 P CA -1.003 62.169 63.100 0.120 0.000 0.766 273 P CB -0.269 31.468 31.700 0.062 0.000 0.820 274 P HA 0.136 nan 4.420 nan 0.000 0.275 274 P C -0.573 176.559 177.300 -0.279 0.000 1.228 274 P CA -0.040 62.748 63.100 -0.521 0.000 0.786 274 P CB 0.779 31.732 31.700 -1.245 0.000 0.927 275 D N 0.249 120.503 120.400 -0.242 0.000 2.344 275 D HA 0.268 4.910 4.640 0.003 0.000 0.244 275 D C 0.233 176.387 176.300 -0.243 0.000 1.134 275 D CA 0.072 53.972 54.000 -0.168 0.000 0.930 275 D CB 0.983 41.721 40.800 -0.102 0.000 1.175 275 D HN 0.206 nan 8.370 nan 0.000 0.437 276 V N -2.532 117.252 119.914 -0.217 0.000 3.074 276 V HA 0.440 4.562 4.120 0.003 0.000 0.314 276 V C -0.438 175.513 176.094 -0.238 0.000 1.117 276 V CA -0.961 61.150 62.300 -0.315 0.000 1.014 276 V CB 2.027 33.638 31.823 -0.352 0.000 1.057 276 V HN 0.496 nan 8.190 nan 0.000 0.438 277 D N 0.233 120.464 120.400 -0.282 0.000 2.751 277 D HA -0.142 4.500 4.640 0.003 0.000 0.233 277 D C 0.244 176.500 176.300 -0.073 0.000 1.149 277 D CA 1.088 54.966 54.000 -0.204 0.000 0.682 277 D CB -0.667 40.012 40.800 -0.202 0.000 1.068 277 D HN 0.800 nan 8.370 nan 0.000 0.429 278 Q N 0.075 119.856 119.800 -0.031 0.000 2.352 278 Q HA 0.101 4.443 4.340 0.003 0.000 0.260 278 Q C 1.773 177.979 176.000 0.344 0.000 0.976 278 Q CA 0.310 56.194 55.803 0.135 0.000 0.881 278 Q CB 0.906 29.717 28.738 0.121 0.000 1.235 278 Q HN 0.605 nan 8.270 nan 0.000 0.419 279 E N 0.796 121.207 120.200 0.351 0.000 2.079 279 E HA 0.051 4.403 4.350 0.003 0.000 0.191 279 E C -0.301 176.574 176.600 0.457 0.000 0.961 279 E CA 0.503 57.134 56.400 0.385 0.000 0.823 279 E CB 0.391 30.233 29.700 0.236 0.000 0.789 279 E HN 0.365 nan 8.360 nan 0.000 0.459 280 T N 1.241 115.983 114.554 0.313 0.000 2.991 280 T HA 0.381 4.733 4.350 0.003 0.000 0.303 280 T C -1.425 173.421 174.700 0.243 0.000 1.015 280 T CA -0.873 61.291 62.100 0.107 0.000 1.007 280 T CB 0.786 69.593 68.868 -0.102 0.000 1.034 280 T HN 0.353 nan 8.240 nan 0.000 0.446 281 W N 2.270 123.616 121.300 0.076 0.000 2.594 281 W HA 0.871 5.533 4.660 0.003 0.000 0.365 281 W C -1.136 175.470 176.519 0.146 0.000 1.196 281 W CA -1.432 55.968 57.345 0.092 0.000 1.258 281 W CB 0.596 30.096 29.460 0.068 0.000 1.405 281 W HN 0.495 nan 8.180 nan 0.000 0.640 282 F N 1.943 122.013 119.950 0.200 0.000 2.518 282 F HA 0.612 5.141 4.527 0.003 0.000 0.323 282 F C -1.131 174.728 175.800 0.098 0.000 1.129 282 F CA -1.726 56.316 58.000 0.070 0.000 0.920 282 F CB 0.970 40.000 39.000 0.051 0.000 1.160 282 F HN 0.240 nan 8.300 nan 0.000 0.440 283 I N 8.471 128.695 120.570 -0.576 0.000 2.410 283 I HA 0.347 4.519 4.170 0.003 0.000 0.286 283 I C -2.310 173.397 176.117 -0.683 0.000 1.009 283 I CA -2.102 58.960 61.300 -0.396 0.000 1.111 283 I CB 1.971 39.864 38.000 -0.179 0.000 1.262 283 I HN 0.375 nan 8.210 nan 0.000 0.443 284 P HA 0.097 nan 4.420 nan 0.000 0.274 284 P C 0.162 177.386 177.300 -0.127 0.000 1.231 284 P CA -0.096 62.840 63.100 -0.273 0.000 0.790 284 P CB 0.807 32.519 31.700 0.019 0.000 0.951 285 G N 0.303 109.062 108.800 -0.068 0.000 2.353 285 G HA2 0.305 4.267 3.960 0.003 0.000 0.239 285 G HA3 0.305 4.267 3.960 0.003 0.000 0.239 285 G C 0.991 175.909 174.900 0.030 0.000 1.295 285 G CA 0.320 45.410 45.100 -0.017 0.000 0.884 285 G HN 0.894 nan 8.290 nan 0.000 0.537 286 G N -0.353 108.478 108.800 0.051 0.000 2.131 286 G HA2 0.294 4.256 3.960 0.003 0.000 0.223 286 G HA3 0.294 4.256 3.960 0.003 0.000 0.223 286 G C 0.295 175.325 174.900 0.217 0.000 0.990 286 G CA 0.661 45.857 45.100 0.161 0.000 0.671 286 G HN 2.102 nan 8.290 nan 0.000 0.521 287 A N -1.272 121.609 122.820 0.102 0.000 2.593 287 A HA 1.119 5.441 4.320 0.003 0.000 0.290 287 A C -0.159 177.451 177.584 0.044 0.000 1.126 287 A CA 0.180 52.270 52.037 0.088 0.000 0.695 287 A CB 1.182 20.210 19.000 0.046 0.000 1.290 287 A HN 2.097 nan 8.150 nan 0.000 0.414 288 A N -0.661 122.166 122.820 0.012 0.000 2.380 288 A HA 0.946 5.267 4.320 0.003 0.000 0.315 288 A C 0.070 177.660 177.584 0.011 0.000 1.101 288 A CA -0.102 51.953 52.037 0.030 0.000 0.771 288 A CB 1.604 20.597 19.000 -0.011 0.000 1.287 288 A HN 2.246 nan 8.150 nan 0.000 0.436 289 G N -1.116 107.750 108.800 0.109 0.000 2.680 289 G HA2 0.828 4.790 3.960 0.003 0.000 0.290 289 G HA3 0.828 4.790 3.960 0.003 0.000 0.290 289 G C -0.943 174.093 174.900 0.227 0.000 1.355 289 G CA -0.046 45.143 45.100 0.148 0.000 0.903 289 G HN 1.814 nan 8.290 nan 0.000 0.474 290 A N -0.963 122.026 122.820 0.282 0.000 2.455 290 A HA 0.932 5.254 4.320 0.003 0.000 0.300 290 A C -0.424 177.381 177.584 0.368 0.000 1.040 290 A CA -0.004 52.243 52.037 0.351 0.000 0.697 290 A CB 1.628 20.845 19.000 0.362 0.000 1.265 290 A HN 2.159 nan 8.150 nan 0.000 0.407 291 A N 1.141 124.116 122.820 0.258 0.000 2.355 291 A HA 0.796 5.118 4.320 0.003 0.000 0.317 291 A C -1.348 176.381 177.584 0.242 0.000 1.094 291 A CA -0.403 51.652 52.037 0.031 0.000 0.764 291 A CB 0.856 19.650 19.000 -0.344 0.000 1.230 291 A HN 1.480 nan 8.150 nan 0.000 0.448 292 F N 2.429 122.442 119.950 0.104 0.000 2.444 292 F HA 0.688 5.216 4.527 0.003 0.000 0.342 292 F C -1.273 174.627 175.800 0.167 0.000 1.121 292 F CA -0.676 57.444 58.000 0.199 0.000 0.997 292 F CB 1.345 40.537 39.000 0.320 0.000 1.130 292 F HN 0.598 nan 8.300 nan 0.000 0.454 293 Y N 3.482 123.688 120.300 -0.156 0.000 2.504 293 Y HA 0.512 5.064 4.550 0.004 0.000 0.344 293 Y C -1.077 174.631 175.900 -0.320 0.000 1.023 293 Y CA -1.059 56.912 58.100 -0.215 0.000 1.020 293 Y CB 2.090 40.274 38.460 -0.461 0.000 1.282 293 Y HN 0.530 nan 8.280 nan 0.000 0.454 294 T N 6.814 120.874 114.554 -0.824 0.000 2.756 294 T HA 0.394 4.746 4.350 0.003 0.000 0.290 294 T C -0.739 173.310 174.700 -1.084 0.000 0.985 294 T CA -0.272 61.453 62.100 -0.625 0.000 0.955 294 T CB -0.234 68.484 68.868 -0.251 0.000 0.930 294 T HN 0.358 nan 8.240 nan 0.000 0.451 295 F N 2.345 121.942 119.950 -0.589 0.000 2.529 295 F HA 0.150 4.679 4.527 0.003 0.000 0.365 295 F C 1.814 177.481 175.800 -0.222 0.000 1.102 295 F CA 0.200 57.962 58.000 -0.397 0.000 1.271 295 F CB 0.815 39.701 39.000 -0.189 0.000 1.120 295 F HN 0.600 nan 8.300 nan 0.000 0.579 296 Q N 0.990 120.820 119.800 0.050 0.000 2.245 296 Q HA 0.168 4.510 4.340 0.003 0.000 0.236 296 Q C -0.315 175.712 176.000 0.045 0.000 0.842 296 Q CA 0.118 55.935 55.803 0.023 0.000 0.945 296 Q CB 1.032 29.758 28.738 -0.021 0.000 1.122 296 Q HN 0.573 nan 8.270 nan 0.000 0.506 297 Q N 0.964 120.882 119.800 0.198 0.000 2.359 297 Q HA 0.429 4.771 4.340 0.003 0.000 0.274 297 Q C -2.609 173.607 176.000 0.359 0.000 1.074 297 Q CA -1.884 53.991 55.803 0.120 0.000 0.810 297 Q CB 2.699 31.404 28.738 -0.056 0.000 1.342 297 Q HN -0.016 nan 8.270 nan 0.000 0.427 298 P HA 0.530 nan 4.420 nan 0.000 0.278 298 P C -0.013 177.511 177.300 0.375 0.000 1.266 298 P CA 0.247 63.544 63.100 0.329 0.000 0.807 298 P CB 1.205 33.064 31.700 0.266 0.000 1.094 299 G N -0.411 108.563 108.800 0.289 0.000 2.373 299 G HA2 -0.052 3.910 3.960 0.003 0.000 0.634 299 G HA3 -0.052 3.910 3.960 0.003 0.000 0.634 299 G C -1.493 173.546 174.900 0.232 0.000 1.267 299 G CA -0.528 44.694 45.100 0.203 0.000 1.008 299 G HN 0.686 nan 8.290 nan 0.000 0.497 300 I N 0.059 120.695 120.570 0.110 0.000 2.396 300 I HA 0.729 4.901 4.170 0.003 0.000 0.292 300 I C -0.669 175.527 176.117 0.130 0.000 0.999 300 I CA -1.036 60.343 61.300 0.133 0.000 1.310 300 I CB 0.701 38.677 38.000 -0.041 0.000 1.404 300 I HN 0.509 nan 8.210 nan 0.000 0.496 301 Y N 5.276 125.675 120.300 0.165 0.000 2.485 301 Y HA 0.672 5.224 4.550 0.003 0.000 0.345 301 Y C 0.157 176.239 175.900 0.303 0.000 0.998 301 Y CA -0.885 57.361 58.100 0.242 0.000 1.059 301 Y CB 1.996 40.664 38.460 0.347 0.000 1.234 301 Y HN 0.560 nan 8.280 nan 0.000 0.461 302 A N 2.356 125.455 122.820 0.465 0.000 2.276 302 A HA 0.546 4.868 4.320 0.003 0.000 0.316 302 A C -1.980 175.898 177.584 0.489 0.000 1.229 302 A CA -0.537 51.814 52.037 0.523 0.000 0.851 302 A CB 0.106 19.388 19.000 0.471 0.000 1.165 302 A HN 0.677 nan 8.150 nan 0.000 0.513 303 Y N 3.544 124.062 120.300 0.363 0.000 2.334 303 Y HA 0.532 5.084 4.550 0.003 0.000 0.336 303 Y C -0.243 175.812 175.900 0.258 0.000 0.960 303 Y CA -0.579 57.686 58.100 0.276 0.000 1.164 303 Y CB 1.390 40.051 38.460 0.334 0.000 1.155 303 Y HN 0.880 nan 8.280 nan 0.000 0.478 304 V N 3.215 123.014 119.914 -0.192 0.000 3.181 304 V HA 0.566 4.688 4.120 0.003 0.000 0.308 304 V C -1.197 174.795 176.094 -0.170 0.000 1.214 304 V CA -1.209 61.035 62.300 -0.092 0.000 1.053 304 V CB 2.017 33.725 31.823 -0.192 0.000 1.069 304 V HN 0.807 nan 8.190 nan 0.000 0.441 305 N N 1.145 119.802 118.700 -0.072 0.000 2.408 305 N HA 0.168 4.910 4.740 0.003 0.000 0.257 305 N C 0.361 175.798 175.510 -0.122 0.000 1.064 305 N CA 0.015 53.012 53.050 -0.088 0.000 0.952 305 N CB 0.423 38.866 38.487 -0.073 0.000 1.093 305 N HN 0.955 nan 8.380 nan 0.000 0.490 306 H N 2.987 121.968 119.070 -0.149 0.000 2.612 306 H HA 0.006 4.564 4.556 0.003 0.000 0.285 306 H C -0.304 174.980 175.328 -0.072 0.000 1.066 306 H CA 0.200 56.180 56.048 -0.114 0.000 1.180 306 H CB -0.085 29.580 29.762 -0.161 0.000 1.312 306 H HN 0.533 nan 8.280 nan 0.000 0.606 307 N N 1.298 120.004 118.700 0.009 0.000 2.437 307 N HA -0.006 4.736 4.740 0.003 0.000 0.243 307 N C 1.001 176.477 175.510 -0.058 0.000 1.041 307 N CA -0.237 52.821 53.050 0.014 0.000 0.940 307 N CB 0.533 39.021 38.487 0.002 0.000 1.133 307 N HN 0.285 nan 8.380 nan 0.000 0.506 308 L N 3.709 124.904 121.223 -0.047 0.000 2.353 308 L HA -0.077 4.265 4.340 0.003 0.000 0.220 308 L C 1.903 178.798 176.870 0.041 0.000 1.133 308 L CA 0.745 55.576 54.840 -0.015 0.000 0.798 308 L CB -0.110 41.976 42.059 0.044 0.000 0.922 308 L HN 0.592 nan 8.230 nan 0.000 0.445 309 I N -0.455 120.116 120.570 0.002 0.000 2.333 309 I HA -0.197 3.975 4.170 0.003 0.000 0.246 309 I C 2.333 178.414 176.117 -0.061 0.000 1.106 309 I CA 1.094 62.391 61.300 -0.004 0.000 1.411 309 I CB -0.194 37.800 38.000 -0.010 0.000 1.082 309 I HN 0.248 nan 8.210 nan 0.000 0.420 310 E N 1.167 121.310 120.200 -0.095 0.000 2.110 310 E HA -0.186 4.166 4.350 0.003 0.000 0.193 310 E C 2.319 178.767 176.600 -0.254 0.000 0.988 310 E CA 1.279 57.589 56.400 -0.151 0.000 0.804 310 E CB -0.131 29.489 29.700 -0.132 0.000 0.745 310 E HN 0.506 nan 8.360 nan 0.000 0.458 311 A N 0.540 123.168 122.820 -0.320 0.000 1.854 311 A HA -0.081 4.241 4.320 0.003 0.000 0.214 311 A C 1.706 178.873 177.584 -0.695 0.000 1.192 311 A CA 1.026 52.708 52.037 -0.593 0.000 0.611 311 A CB -0.459 18.078 19.000 -0.772 0.000 0.832 311 A HN 0.190 nan 8.150 nan 0.000 0.442 312 F N -0.999 118.878 119.950 -0.121 0.000 2.746 312 F HA 0.184 4.713 4.527 0.003 0.000 0.297 312 F C 2.246 177.995 175.800 -0.085 0.000 1.113 312 F CA 0.381 58.326 58.000 -0.092 0.000 1.367 312 F CB 0.496 39.454 39.000 -0.071 0.000 1.111 312 F HN 0.124 nan 8.300 nan 0.000 0.590 313 E N -0.440 119.772 120.200 0.020 0.000 2.290 313 E HA 0.132 4.484 4.350 0.003 0.000 0.199 313 E C 1.750 178.299 176.600 -0.085 0.000 0.912 313 E CA 0.513 56.904 56.400 -0.015 0.000 0.924 313 E CB 0.143 29.834 29.700 -0.015 0.000 0.901 313 E HN 0.246 nan 8.360 nan 0.000 0.487 314 L N -0.678 120.466 121.223 -0.131 0.000 2.554 314 L HA 0.272 4.614 4.340 0.003 0.000 0.225 314 L C 1.457 178.216 176.870 -0.186 0.000 1.104 314 L CA 1.135 55.870 54.840 -0.174 0.000 0.866 314 L CB 0.312 42.270 42.059 -0.167 0.000 1.047 314 L HN 0.291 nan 8.230 nan 0.000 0.468 315 G N -1.315 107.347 108.800 -0.230 0.000 2.205 315 G HA2 -0.148 3.814 3.960 0.003 0.000 0.180 315 G HA3 -0.148 3.814 3.960 0.003 0.000 0.180 315 G C 0.627 175.233 174.900 -0.491 0.000 1.004 315 G CA -0.096 44.840 45.100 -0.273 0.000 0.670 315 G HN 0.451 nan 8.290 nan 0.000 0.496 316 A N 0.296 122.740 122.820 -0.627 0.000 3.091 316 A HA 0.842 5.164 4.320 0.003 0.000 0.264 316 A C 0.668 177.685 177.584 -0.944 0.000 1.673 316 A CA 1.145 52.513 52.037 -1.114 0.000 1.362 316 A CB -0.649 17.860 19.000 -0.820 0.000 1.137 316 A HN 2.018 nan 8.150 nan 0.000 0.617 317 A N 0.514 122.924 122.820 -0.684 0.000 2.408 317 A HA 0.817 5.139 4.320 0.003 0.000 0.295 317 A C -0.158 177.427 177.584 0.002 0.000 1.040 317 A CA 0.194 52.066 52.037 -0.276 0.000 0.707 317 A CB 1.051 19.743 19.000 -0.515 0.000 1.235 317 A HN 1.650 nan 8.150 nan 0.000 0.418 318 A N 1.761 124.748 122.820 0.277 0.000 2.387 318 A HA 0.923 5.245 4.320 0.003 0.000 0.298 318 A C -0.650 177.024 177.584 0.150 0.000 1.165 318 A CA -0.547 51.572 52.037 0.137 0.000 0.814 318 A CB 0.979 20.087 19.000 0.181 0.000 1.357 318 A HN 0.966 nan 8.150 nan 0.000 0.443 319 H N -1.435 117.656 119.070 0.034 0.000 2.747 319 H HA 0.595 5.153 4.556 0.003 0.000 0.371 319 H C -1.811 173.451 175.328 -0.110 0.000 1.161 319 H CA -0.403 55.695 56.048 0.084 0.000 1.167 319 H CB 2.033 31.843 29.762 0.079 0.000 1.732 319 H HN 0.504 nan 8.280 nan 0.000 0.544 320 F N 1.639 121.713 119.950 0.207 0.000 2.495 320 F HA 0.281 4.810 4.527 0.003 0.000 0.327 320 F C -0.081 175.765 175.800 0.076 0.000 1.103 320 F CA -0.797 57.218 58.000 0.026 0.000 0.949 320 F CB 1.737 40.707 39.000 -0.049 0.000 1.142 320 F HN 0.176 nan 8.300 nan 0.000 0.457 321 K N 4.057 124.546 120.400 0.147 0.000 2.339 321 K HA 0.582 4.904 4.320 0.003 0.000 0.264 321 K C -1.774 174.866 176.600 0.068 0.000 0.986 321 K CA -0.339 56.022 56.287 0.123 0.000 0.866 321 K CB 1.277 33.822 32.500 0.075 0.000 1.103 321 K HN 0.470 nan 8.250 nan 0.000 0.441 322 V N 3.871 123.842 119.914 0.095 0.000 2.495 322 V HA 0.383 4.504 4.120 0.003 0.000 0.298 322 V C 0.315 176.456 176.094 0.078 0.000 1.031 322 V CA -0.814 61.484 62.300 -0.003 0.000 0.871 322 V CB 1.677 33.444 31.823 -0.095 0.000 0.988 322 V HN 0.908 nan 8.190 nan 0.000 0.432 323 T N 1.186 115.767 114.554 0.046 0.000 2.927 323 T HA 0.927 5.279 4.350 0.003 0.000 0.281 323 T C 0.235 174.984 174.700 0.082 0.000 0.998 323 T CA 0.116 62.258 62.100 0.071 0.000 1.019 323 T CB 1.788 70.688 68.868 0.053 0.000 1.061 323 T HN 1.772 nan 8.240 nan 0.000 0.518 324 G N 0.143 108.999 108.800 0.093 0.000 2.334 324 G HA2 0.163 4.125 3.960 0.003 0.000 0.315 324 G HA3 0.163 4.125 3.960 0.003 0.000 0.315 324 G C -1.347 173.626 174.900 0.122 0.000 1.284 324 G CA -0.711 44.445 45.100 0.094 0.000 0.985 324 G HN 1.007 nan 8.290 nan 0.000 0.504 325 E N -0.007 120.259 120.200 0.109 0.000 2.259 325 E HA 0.339 4.691 4.350 0.003 0.000 0.281 325 E C -0.034 176.663 176.600 0.161 0.000 1.027 325 E CA -0.891 55.588 56.400 0.132 0.000 0.838 325 E CB 0.723 30.477 29.700 0.090 0.000 1.066 325 E HN 0.566 nan 8.360 nan 0.000 0.401 326 W N 5.330 126.663 121.300 0.055 0.000 2.190 326 W HA 0.096 4.757 4.660 0.002 0.000 0.330 326 W C -0.598 175.954 176.519 0.055 0.000 1.299 326 W CA -0.284 57.096 57.345 0.059 0.000 1.215 326 W CB 0.854 30.342 29.460 0.046 0.000 1.147 326 W HN 0.506 nan 8.180 nan 0.000 0.563 327 N N 4.560 122.800 118.700 -0.768 0.000 2.546 327 N HA 0.022 4.764 4.740 0.003 0.000 0.238 327 N C 0.346 175.585 175.510 -0.452 0.000 0.984 327 N CA -0.027 52.758 53.050 -0.442 0.000 0.935 327 N CB 0.495 38.770 38.487 -0.352 0.000 1.122 327 N HN 0.398 nan 8.380 nan 0.000 0.510 328 D N 1.429 121.818 120.400 -0.018 0.000 2.312 328 D HA -0.146 4.496 4.640 0.003 0.000 0.211 328 D C 0.760 177.111 176.300 0.085 0.000 0.964 328 D CA 0.680 54.794 54.000 0.190 0.000 0.877 328 D CB 0.482 41.437 40.800 0.257 0.000 0.924 328 D HN 0.618 nan 8.370 nan 0.000 0.515 329 D N 0.904 121.310 120.400 0.010 0.000 2.097 329 D HA -0.091 4.551 4.640 0.003 0.000 0.197 329 D C 2.313 178.611 176.300 -0.005 0.000 0.984 329 D CA 0.622 54.627 54.000 0.008 0.000 0.826 329 D CB -0.126 40.668 40.800 -0.009 0.000 0.973 329 D HN 0.155 nan 8.370 nan 0.000 0.460 330 L N -1.086 120.100 121.223 -0.063 0.000 2.056 330 L HA 0.033 4.375 4.340 0.003 0.000 0.207 330 L C 1.305 178.172 176.870 -0.004 0.000 1.078 330 L CA 0.582 55.386 54.840 -0.061 0.000 0.749 330 L CB -0.091 41.883 42.059 -0.142 0.000 0.901 330 L HN 0.180 nan 8.230 nan 0.000 0.433 331 M N -1.449 118.166 119.600 0.025 0.000 2.365 331 M HA 0.315 4.797 4.480 0.003 0.000 0.288 331 M C -1.471 175.082 176.300 0.422 0.000 1.152 331 M CA -0.147 55.279 55.300 0.210 0.000 0.948 331 M CB 2.421 35.191 32.600 0.284 0.000 1.729 331 M HN -0.243 nan 8.290 nan 0.000 0.487 332 T N 1.476 116.214 114.554 0.307 0.000 2.982 332 T HA 0.379 4.731 4.350 0.003 0.000 0.321 332 T C -1.618 173.163 174.700 0.135 0.000 1.229 332 T CA -0.378 61.884 62.100 0.270 0.000 1.044 332 T CB 1.855 70.851 68.868 0.215 0.000 1.184 332 T HN 0.674 nan 8.240 nan 0.000 0.477 333 S N 3.106 118.844 115.700 0.063 0.000 2.400 333 S HA 0.317 4.789 4.470 0.003 0.000 0.295 333 S C 1.358 175.971 174.600 0.021 0.000 1.113 333 S CA -0.630 57.580 58.200 0.018 0.000 1.064 333 S CB 0.068 63.245 63.200 -0.039 0.000 0.990 333 S HN 0.542 nan 8.310 nan 0.000 0.502 334 V N 5.206 125.137 119.914 0.029 0.000 2.453 334 V HA 0.124 4.246 4.120 0.003 0.000 0.247 334 V C 0.553 176.654 176.094 0.012 0.000 1.048 334 V CA 0.986 63.301 62.300 0.025 0.000 1.049 334 V CB -0.368 31.472 31.823 0.029 0.000 0.672 334 V HN 0.735 nan 8.190 nan 0.000 0.457 335 L N 0.123 121.349 121.223 0.006 0.000 2.491 335 L HA 0.768 5.109 4.340 0.003 0.000 0.267 335 L C -0.108 176.756 176.870 -0.009 0.000 0.971 335 L CA -0.477 54.362 54.840 -0.001 0.000 0.857 335 L CB 1.049 43.109 42.059 0.001 0.000 1.226 335 L HN 0.021 nan 8.230 nan 0.000 0.408 336 A N 5.526 128.336 122.820 -0.017 0.000 2.406 336 A HA 0.613 4.935 4.320 0.003 0.000 0.243 336 A C -2.225 175.347 177.584 -0.020 0.000 1.082 336 A CA -0.905 51.116 52.037 -0.026 0.000 0.786 336 A CB -0.736 18.244 19.000 -0.034 0.000 1.029 336 A HN 0.674 nan 8.150 nan 0.000 0.495 337 P HA 0.097 nan 4.420 nan 0.000 0.260 337 P C -0.497 176.793 177.300 -0.017 0.000 1.172 337 P CA 0.972 64.061 63.100 -0.019 0.000 0.760 337 P CB 0.288 31.974 31.700 -0.023 0.000 0.773 338 S N 1.350 117.042 115.700 -0.013 0.000 2.537 338 S HA 0.666 5.138 4.470 0.003 0.000 0.271 338 S C 0.097 174.692 174.600 -0.009 0.000 1.148 338 S CA -0.779 57.414 58.200 -0.012 0.000 0.868 338 S CB 1.159 64.353 63.200 -0.011 0.000 1.115 338 S HN 0.493 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925