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 1l9o_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 PHLAGGHGDY 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 0.026 0.000 1.274 4 A CA 0.000 52.060 52.037 0.038 0.000 0.836 4 A CB 0.000 19.025 19.000 0.041 0.000 0.831 5 T N -1.079 113.483 114.554 0.013 0.000 2.649 5 T HA 0.436 4.788 4.350 0.003 0.000 0.337 5 T C 1.482 176.177 174.700 -0.007 0.000 1.070 5 T CA 0.737 62.838 62.100 0.003 0.000 1.052 5 T CB 0.341 69.207 68.868 -0.003 0.000 0.994 5 T HN 2.112 nan 8.240 nan 0.000 0.544 6 A N 0.857 123.669 122.820 -0.013 0.000 1.897 6 A HA 0.293 4.615 4.320 0.003 0.000 0.215 6 A C 2.708 180.269 177.584 -0.037 0.000 1.181 6 A CA 1.545 53.566 52.037 -0.026 0.000 0.620 6 A CB -1.496 17.491 19.000 -0.021 0.000 0.821 6 A HN 1.234 nan 8.150 nan 0.000 0.443 7 A N -0.111 122.692 122.820 -0.029 0.000 1.898 7 A HA -0.157 4.165 4.320 0.003 0.000 0.216 7 A C 1.903 179.464 177.584 -0.039 0.000 1.181 7 A CA 1.599 53.617 52.037 -0.032 0.000 0.620 7 A CB -0.541 18.445 19.000 -0.023 0.000 0.819 7 A HN 0.615 nan 8.150 nan 0.000 0.442 8 E N -0.267 119.915 120.200 -0.030 0.000 2.085 8 E HA -0.193 4.159 4.350 0.003 0.000 0.194 8 E C 1.890 178.460 176.600 -0.052 0.000 0.994 8 E CA 1.434 57.817 56.400 -0.028 0.000 0.801 8 E CB -0.322 29.374 29.700 -0.008 0.000 0.743 8 E HN 0.715 nan 8.360 nan 0.000 0.453 9 I N 0.843 121.367 120.570 -0.077 0.000 2.252 9 I HA -0.234 3.938 4.170 0.003 0.000 0.245 9 I C 2.509 178.517 176.117 -0.182 0.000 1.102 9 I CA 0.884 62.082 61.300 -0.169 0.000 1.385 9 I CB -0.306 37.566 38.000 -0.215 0.000 1.064 9 I HN 0.072 nan 8.210 nan 0.000 0.414 10 A N 0.607 123.352 122.820 -0.125 0.000 2.015 10 A HA 0.014 4.336 4.320 0.003 0.000 0.219 10 A C 2.329 179.859 177.584 -0.089 0.000 1.163 10 A CA 1.526 53.497 52.037 -0.109 0.000 0.646 10 A CB -0.501 18.453 19.000 -0.078 0.000 0.806 10 A HN 0.429 nan 8.150 nan 0.000 0.448 11 A N -0.817 121.959 122.820 -0.074 0.000 2.251 11 A HA 0.459 4.781 4.320 0.003 0.000 0.209 11 A C 0.817 178.368 177.584 -0.056 0.000 1.187 11 A CA -0.299 51.704 52.037 -0.056 0.000 0.823 11 A CB -0.317 18.659 19.000 -0.040 0.000 0.846 11 A HN 0.422 nan 8.150 nan 0.000 0.486 12 L N 0.842 122.022 121.223 -0.073 0.000 2.461 12 L HA 0.184 4.526 4.340 0.003 0.000 0.272 12 L C -2.171 174.665 176.870 -0.058 0.000 1.197 12 L CA -1.717 53.090 54.840 -0.056 0.000 0.836 12 L CB 0.285 42.306 42.059 -0.063 0.000 1.105 12 L HN 0.074 nan 8.230 nan 0.000 0.477 13 P HA 0.177 nan 4.420 nan 0.000 0.269 13 P C -1.053 176.213 177.300 -0.056 0.000 1.209 13 P CA -0.282 62.792 63.100 -0.045 0.000 0.776 13 P CB 0.607 32.287 31.700 -0.034 0.000 0.876 14 R N 1.807 122.267 120.500 -0.066 0.000 2.387 14 R HA 0.436 4.778 4.340 0.003 0.000 0.314 14 R C -0.463 175.784 176.300 -0.088 0.000 0.958 14 R CA -0.423 55.628 56.100 -0.082 0.000 0.846 14 R CB 1.090 31.339 30.300 -0.084 0.000 1.147 14 R HN 0.410 nan 8.270 nan 0.000 0.447 15 Q N 2.786 122.517 119.800 -0.114 0.000 2.292 15 Q HA 0.335 4.677 4.340 0.003 0.000 0.270 15 Q C -1.056 174.821 176.000 -0.205 0.000 1.024 15 Q CA -0.736 54.989 55.803 -0.129 0.000 0.768 15 Q CB 1.396 30.069 28.738 -0.108 0.000 1.250 15 Q HN 0.410 nan 8.270 nan 0.000 0.447 16 K N 1.918 122.208 120.400 -0.183 0.000 2.205 16 K HA 0.475 4.797 4.320 0.003 0.000 0.279 16 K C -0.904 175.540 176.600 -0.260 0.000 1.027 16 K CA -0.444 55.705 56.287 -0.230 0.000 0.932 16 K CB 1.639 34.055 32.500 -0.140 0.000 1.032 16 K HN 0.305 nan 8.250 nan 0.000 0.466 17 V N 2.739 122.416 119.914 -0.394 0.000 2.604 17 V HA 0.162 4.284 4.120 0.003 0.000 0.305 17 V C -0.470 175.519 176.094 -0.175 0.000 1.043 17 V CA -0.933 61.163 62.300 -0.340 0.000 0.888 17 V CB 1.842 33.298 31.823 -0.613 0.000 0.995 17 V HN 0.726 nan 8.190 nan 0.000 0.429 18 E N 3.986 124.149 120.200 -0.062 0.000 2.194 18 E HA 0.429 4.781 4.350 0.003 0.000 0.284 18 E C -0.806 175.849 176.600 0.091 0.000 1.035 18 E CA -0.292 56.123 56.400 0.025 0.000 0.836 18 E CB 1.328 31.051 29.700 0.037 0.000 1.070 18 E HN 0.451 nan 8.360 nan 0.000 0.401 19 L N 2.874 124.180 121.223 0.138 0.000 2.453 19 L HA 0.339 4.681 4.340 0.003 0.000 0.261 19 L C 0.054 177.041 176.870 0.196 0.000 1.179 19 L CA -0.619 54.342 54.840 0.202 0.000 0.813 19 L CB 0.792 42.966 42.059 0.192 0.000 1.110 19 L HN 0.347 nan 8.230 nan 0.000 0.466 20 V N -2.291 117.767 119.914 0.241 0.000 2.823 20 V HA 0.502 4.623 4.120 0.003 0.000 0.312 20 V C -0.841 175.392 176.094 0.231 0.000 1.072 20 V CA -1.084 61.343 62.300 0.212 0.000 0.937 20 V CB 1.916 33.873 31.823 0.224 0.000 1.013 20 V HN 0.542 nan 8.190 nan 0.000 0.430 21 D N 3.732 124.259 120.400 0.213 0.000 2.382 21 D HA 0.374 5.015 4.640 0.003 0.000 0.245 21 D C -2.475 173.982 176.300 0.262 0.000 1.120 21 D CA -1.056 53.072 54.000 0.213 0.000 0.890 21 D CB 1.029 41.932 40.800 0.171 0.000 1.201 21 D HN 0.493 nan 8.370 nan 0.000 0.433 22 P HA 0.059 nan 4.420 nan 0.000 0.269 22 P C -1.795 175.522 177.300 0.029 0.000 1.215 22 P CA -0.839 62.320 63.100 0.098 0.000 0.780 22 P CB 0.168 31.854 31.700 -0.023 0.000 0.898 23 P HA 0.028 nan 4.420 nan 0.000 0.249 23 P C -0.241 176.957 177.300 -0.169 0.000 1.229 23 P CA 0.425 63.377 63.100 -0.246 0.000 0.788 23 P CB 0.083 31.534 31.700 -0.416 0.000 1.072 24 F N 0.023 120.070 119.950 0.162 0.000 2.403 24 F HA 0.265 4.794 4.527 0.003 0.000 0.320 24 F C 1.135 177.007 175.800 0.120 0.000 1.176 24 F CA -0.497 57.580 58.000 0.128 0.000 1.206 24 F CB 0.393 39.456 39.000 0.104 0.000 1.235 24 F HN -0.357 nan 8.300 nan 0.000 0.565 25 V N 0.159 120.233 119.914 0.266 0.000 2.789 25 V HA 0.219 4.341 4.120 0.003 0.000 0.311 25 V C -0.061 176.146 176.094 0.189 0.000 1.073 25 V CA -1.106 61.288 62.300 0.158 0.000 0.921 25 V CB 1.607 33.457 31.823 0.045 0.000 1.009 25 V HN 0.817 nan 8.190 nan 0.000 0.426 26 H N 2.577 121.783 119.070 0.226 0.000 2.822 26 H HA 0.490 5.048 4.556 0.003 0.000 0.373 26 H C 0.234 175.744 175.328 0.303 0.000 1.223 26 H CA -0.010 56.176 56.048 0.231 0.000 1.436 26 H CB 0.918 30.820 29.762 0.233 0.000 1.439 26 H HN 0.800 nan 8.280 nan 0.000 0.618 27 A N 2.911 125.983 122.820 0.419 0.000 2.546 27 A HA 0.169 4.491 4.320 0.003 0.000 0.243 27 A C 0.124 177.960 177.584 0.419 0.000 1.063 27 A CA 0.473 52.685 52.037 0.292 0.000 0.757 27 A CB -0.483 18.630 19.000 0.189 0.000 0.991 27 A HN 1.035 nan 8.150 nan 0.000 0.503 28 H N -0.294 118.858 119.070 0.137 0.000 2.967 28 H HA 0.683 5.242 4.556 0.003 0.000 0.318 28 H C -1.336 174.057 175.328 0.108 0.000 1.375 28 H CA -0.161 55.976 56.048 0.148 0.000 1.132 28 H CB 0.824 30.645 29.762 0.099 0.000 1.848 28 H HN 0.638 nan 8.280 nan 0.000 0.524 29 S N -0.392 115.423 115.700 0.191 0.000 2.503 29 S HA 0.200 4.672 4.470 0.003 0.000 0.301 29 S C 0.714 175.451 174.600 0.229 0.000 1.087 29 S CA -0.494 57.747 58.200 0.069 0.000 1.042 29 S CB 1.969 65.195 63.200 0.043 0.000 1.043 29 S HN 0.677 nan 8.310 nan 0.000 0.489 30 Q N 1.712 121.542 119.800 0.051 0.000 2.046 30 Q HA 0.031 4.373 4.340 0.003 0.000 0.200 30 Q C 0.194 176.309 176.000 0.191 0.000 0.975 30 Q CA 1.103 56.952 55.803 0.076 0.000 0.836 30 Q CB -0.049 28.553 28.738 -0.226 0.000 0.896 30 Q HN 0.560 nan 8.270 nan 0.000 0.428 31 V N 1.569 121.499 119.914 0.027 0.000 2.546 31 V HA 0.272 4.394 4.120 0.003 0.000 0.284 31 V C 0.093 176.064 176.094 -0.205 0.000 1.050 31 V CA -0.619 61.656 62.300 -0.042 0.000 0.981 31 V CB 0.998 32.782 31.823 -0.065 0.000 0.990 31 V HN 0.284 nan 8.190 nan 0.000 0.474 32 A N 4.637 127.172 122.820 -0.474 0.000 2.520 32 A HA 0.236 4.558 4.320 0.003 0.000 0.235 32 A C 0.292 177.695 177.584 -0.303 0.000 1.065 32 A CA -0.001 51.593 52.037 -0.738 0.000 0.764 32 A CB -0.011 18.638 19.000 -0.584 0.000 1.002 32 A HN 0.877 nan 8.150 nan 0.000 0.502 33 E N 0.924 120.989 120.200 -0.225 0.000 2.102 33 E HA 0.494 4.846 4.350 0.003 0.000 0.263 33 E C 0.503 177.052 176.600 -0.084 0.000 0.894 33 E CA 0.345 56.679 56.400 -0.111 0.000 0.746 33 E CB 1.186 30.847 29.700 -0.066 0.000 1.129 33 E HN 1.396 nan 8.360 nan 0.000 0.416 34 G N 2.283 111.041 108.800 -0.070 0.000 2.725 34 G HA2 -0.163 3.799 3.960 0.003 0.000 0.220 34 G HA3 -0.163 3.799 3.960 0.003 0.000 0.220 34 G C 0.305 175.176 174.900 -0.048 0.000 1.357 34 G CA -0.735 44.336 45.100 -0.048 0.000 0.866 34 G HN 0.689 nan 8.290 nan 0.000 0.548 35 G N -0.281 108.502 108.800 -0.028 0.000 2.535 35 G HA2 0.682 4.643 3.960 0.003 0.000 0.282 35 G HA3 0.682 4.643 3.960 0.003 0.000 0.282 35 G C -2.218 172.680 174.900 -0.002 0.000 1.350 35 G CA -0.320 44.770 45.100 -0.015 0.000 1.039 35 G HN 0.709 nan 8.290 nan 0.000 0.509 36 P HA 0.154 nan 4.420 nan 0.000 0.265 36 P C -0.552 176.787 177.300 0.065 0.000 1.187 36 P CA 0.585 63.717 63.100 0.053 0.000 0.766 36 P CB 0.470 32.222 31.700 0.087 0.000 0.820 37 K N 0.732 121.179 120.400 0.078 0.000 2.480 37 K HA 0.565 4.887 4.320 0.003 0.000 0.258 37 K C -1.287 175.363 176.600 0.084 0.000 0.990 37 K CA -1.143 55.174 56.287 0.051 0.000 0.857 37 K CB 1.796 34.303 32.500 0.012 0.000 1.384 37 K HN -0.033 nan 8.250 nan 0.000 0.446 38 V N 2.369 122.291 119.914 0.014 0.000 2.318 38 V HA 0.139 4.261 4.120 0.003 0.000 0.271 38 V C -0.399 175.646 176.094 -0.082 0.000 1.030 38 V CA -0.759 61.533 62.300 -0.013 0.000 0.844 38 V CB 1.103 32.869 31.823 -0.095 0.000 1.015 38 V HN 0.437 nan 8.190 nan 0.000 0.460 39 V N 5.547 125.399 119.914 -0.104 0.000 2.408 39 V HA 0.288 4.410 4.120 0.003 0.000 0.267 39 V C 0.337 176.214 176.094 -0.361 0.000 1.047 39 V CA -0.508 61.650 62.300 -0.237 0.000 0.937 39 V CB 0.967 32.686 31.823 -0.172 0.000 0.999 39 V HN 0.868 nan 8.190 nan 0.000 0.472 40 E N 4.565 124.494 120.200 -0.453 0.000 2.197 40 E HA 0.635 4.987 4.350 0.003 0.000 0.281 40 E C -1.302 174.946 176.600 -0.586 0.000 0.995 40 E CA -0.235 55.944 56.400 -0.367 0.000 0.808 40 E CB 1.610 31.183 29.700 -0.212 0.000 1.093 40 E HN 0.543 nan 8.360 nan 0.000 0.394 41 F N 0.364 120.267 119.950 -0.078 0.000 2.588 41 F HA 0.452 4.981 4.527 0.003 0.000 0.314 41 F C 0.084 175.865 175.800 -0.032 0.000 1.069 41 F CA -0.747 57.213 58.000 -0.067 0.000 0.931 41 F CB 2.520 41.477 39.000 -0.071 0.000 1.260 41 F HN 0.174 nan 8.300 nan 0.000 0.465 42 T N 3.339 118.005 114.554 0.188 0.000 2.881 42 T HA 0.662 5.014 4.350 0.003 0.000 0.290 42 T C -0.739 174.035 174.700 0.122 0.000 1.000 42 T CA -0.659 61.513 62.100 0.120 0.000 0.978 42 T CB 1.297 70.209 68.868 0.074 0.000 0.997 42 T HN 0.407 nan 8.240 nan 0.000 0.443 43 M N 2.805 122.472 119.600 0.112 0.000 2.326 43 M HA 0.483 4.964 4.480 0.003 0.000 0.292 43 M C -1.138 175.239 176.300 0.128 0.000 1.081 43 M CA -0.967 54.406 55.300 0.123 0.000 0.919 43 M CB 2.550 35.227 32.600 0.128 0.000 1.634 43 M HN 0.244 nan 8.290 nan 0.000 0.451 44 V N 4.138 124.118 119.914 0.111 0.000 2.427 44 V HA 0.462 4.584 4.120 0.003 0.000 0.286 44 V C -0.027 176.109 176.094 0.071 0.000 1.034 44 V CA -0.592 61.758 62.300 0.084 0.000 0.893 44 V CB 1.774 33.634 31.823 0.062 0.000 0.982 44 V HN 0.690 nan 8.190 nan 0.000 0.452 45 I N 4.462 125.047 120.570 0.025 0.000 2.395 45 I HA 0.319 4.491 4.170 0.003 0.000 0.289 45 I C 0.258 176.321 176.117 -0.091 0.000 1.023 45 I CA 0.070 61.313 61.300 -0.095 0.000 1.350 45 I CB 0.732 38.586 38.000 -0.242 0.000 1.409 45 I HN 0.640 nan 8.210 nan 0.000 0.507 46 E N 6.011 126.145 120.200 -0.110 0.000 2.191 46 E HA 0.326 4.678 4.350 0.003 0.000 0.263 46 E C -1.191 175.354 176.600 -0.092 0.000 0.881 46 E CA -0.661 55.700 56.400 -0.065 0.000 0.757 46 E CB 1.721 31.406 29.700 -0.024 0.000 1.147 46 E HN 0.496 nan 8.360 nan 0.000 0.414 47 E N 3.713 123.883 120.200 -0.051 0.000 2.167 47 E HA 0.232 4.584 4.350 0.003 0.000 0.284 47 E C -0.575 176.028 176.600 0.005 0.000 1.016 47 E CA -0.299 56.084 56.400 -0.028 0.000 0.817 47 E CB 0.838 30.555 29.700 0.028 0.000 1.080 47 E HN 0.356 nan 8.360 nan 0.000 0.397 48 K N 1.544 121.939 120.400 -0.009 0.000 2.568 48 K HA 0.394 4.715 4.320 0.003 0.000 0.273 48 K C -1.075 175.472 176.600 -0.089 0.000 0.951 48 K CA -1.109 55.164 56.287 -0.023 0.000 0.854 48 K CB 1.446 33.928 32.500 -0.031 0.000 1.424 48 K HN 0.042 nan 8.250 nan 0.000 0.427 49 K N 2.405 122.714 120.400 -0.152 0.000 2.297 49 K HA 0.342 4.663 4.320 0.003 0.000 0.286 49 K C 0.007 176.497 176.600 -0.183 0.000 1.053 49 K CA -0.435 55.690 56.287 -0.269 0.000 0.940 49 K CB 0.429 32.735 32.500 -0.324 0.000 1.019 49 K HN 0.612 nan 8.250 nan 0.000 0.475 50 I N -1.230 119.217 120.570 -0.206 0.000 2.785 50 I HA 0.446 4.618 4.170 0.003 0.000 0.302 50 I C -0.542 175.445 176.117 -0.217 0.000 1.069 50 I CA -1.378 59.819 61.300 -0.172 0.000 1.045 50 I CB 1.873 39.787 38.000 -0.143 0.000 1.236 50 I HN 0.066 nan 8.210 nan 0.000 0.429 51 V N 5.320 125.130 119.914 -0.174 0.000 2.407 51 V HA 0.271 4.393 4.120 0.003 0.000 0.278 51 V C 0.963 176.936 176.094 -0.201 0.000 1.037 51 V CA -0.349 61.841 62.300 -0.183 0.000 0.900 51 V CB 1.379 33.130 31.823 -0.120 0.000 0.983 51 V HN 0.815 nan 8.190 nan 0.000 0.459 52 I N 0.407 120.805 120.570 -0.286 0.000 4.018 52 I HA 0.437 4.609 4.170 0.003 0.000 0.337 52 I C 0.128 176.144 176.117 -0.169 0.000 1.327 52 I CA -0.090 61.042 61.300 -0.279 0.000 1.100 52 I CB 0.453 38.136 38.000 -0.529 0.000 1.025 52 I HN 0.666 nan 8.210 nan 0.000 0.396 53 D N -0.243 120.081 120.400 -0.126 0.000 2.759 53 D HA 0.099 4.741 4.640 0.003 0.000 0.321 53 D C -0.015 176.269 176.300 -0.025 0.000 1.267 53 D CA -0.203 53.779 54.000 -0.031 0.000 0.933 53 D CB 0.304 41.140 40.800 0.061 0.000 1.431 53 D HN 0.019 nan 8.370 nan 0.000 0.504 54 D N -1.046 119.354 120.400 0.000 0.000 2.363 54 D HA 0.128 4.770 4.640 0.003 0.000 0.226 54 D C 0.991 177.297 176.300 0.009 0.000 1.020 54 D CA 0.487 54.488 54.000 0.001 0.000 0.892 54 D CB -0.270 40.534 40.800 0.007 0.000 0.900 54 D HN 0.443 nan 8.370 nan 0.000 0.531 55 A N -0.299 122.534 122.820 0.022 0.000 2.465 55 A HA 0.612 4.934 4.320 0.003 0.000 0.255 55 A C 1.727 179.323 177.584 0.021 0.000 1.274 55 A CA 0.090 52.150 52.037 0.038 0.000 0.920 55 A CB -0.466 18.588 19.000 0.090 0.000 1.033 55 A HN 0.451 nan 8.150 nan 0.000 0.516 56 G N -0.277 108.514 108.800 -0.015 0.000 2.153 56 G HA2 -0.247 3.715 3.960 0.003 0.000 0.252 56 G HA3 -0.247 3.715 3.960 0.003 0.000 0.252 56 G C 0.343 175.205 174.900 -0.063 0.000 0.994 56 G CA 0.499 45.576 45.100 -0.038 0.000 0.698 56 G HN 0.608 nan 8.290 nan 0.000 0.521 57 T N 1.242 115.741 114.554 -0.092 0.000 2.902 57 T HA 0.393 4.745 4.350 0.003 0.000 0.301 57 T C 0.490 175.039 174.700 -0.252 0.000 1.012 57 T CA 0.484 62.479 62.100 -0.174 0.000 1.151 57 T CB 1.051 69.700 68.868 -0.365 0.000 0.946 57 T HN 0.480 nan 8.240 nan 0.000 0.542 58 E N 1.517 121.594 120.200 -0.206 0.000 2.222 58 E HA 0.626 4.978 4.350 0.003 0.000 0.272 58 E C -0.893 175.543 176.600 -0.273 0.000 0.982 58 E CA -0.879 55.381 56.400 -0.233 0.000 0.842 58 E CB 1.830 31.429 29.700 -0.168 0.000 1.144 58 E HN 0.234 nan 8.360 nan 0.000 0.397 59 V N 2.131 121.843 119.914 -0.338 0.000 2.760 59 V HA 0.105 4.227 4.120 0.003 0.000 0.309 59 V C -0.745 175.206 176.094 -0.238 0.000 1.077 59 V CA -0.801 61.307 62.300 -0.319 0.000 0.910 59 V CB 1.950 33.374 31.823 -0.665 0.000 1.008 59 V HN 0.699 nan 8.190 nan 0.000 0.424 60 H N 3.665 122.681 119.070 -0.090 0.000 3.109 60 H HA 0.429 4.987 4.556 0.003 0.000 0.266 60 H C 0.469 175.727 175.328 -0.118 0.000 1.334 60 H CA 0.197 56.204 56.048 -0.070 0.000 1.456 60 H CB 1.039 30.791 29.762 -0.016 0.000 1.587 60 H HN 0.801 nan 8.280 nan 0.000 0.500 61 A N 4.231 127.016 122.820 -0.057 0.000 2.407 61 A HA 0.339 4.661 4.320 0.003 0.000 0.248 61 A C 0.453 177.976 177.584 -0.101 0.000 1.082 61 A CA -0.230 51.774 52.037 -0.055 0.000 0.785 61 A CB 0.372 19.348 19.000 -0.039 0.000 1.020 61 A HN 0.725 nan 8.150 nan 0.000 0.489 62 M N 2.302 121.805 119.600 -0.162 0.000 2.023 62 M HA 0.455 4.937 4.480 0.003 0.000 0.325 62 M C -0.220 175.908 176.300 -0.287 0.000 0.963 62 M CA 0.035 55.171 55.300 -0.273 0.000 0.928 62 M CB 1.584 33.971 32.600 -0.356 0.000 1.429 62 M HN 0.734 nan 8.290 nan 0.000 0.404 63 A N 3.276 125.947 122.820 -0.248 0.000 2.291 63 A HA 0.758 5.079 4.320 0.003 0.000 0.311 63 A C -0.913 176.600 177.584 -0.118 0.000 1.224 63 A CA -0.523 51.425 52.037 -0.148 0.000 0.821 63 A CB 0.415 19.392 19.000 -0.038 0.000 1.172 63 A HN 0.665 nan 8.150 nan 0.000 0.494 64 F N 2.312 122.265 119.950 0.004 0.000 2.541 64 F HA 0.142 4.671 4.527 0.003 0.000 0.378 64 F C 1.433 177.266 175.800 0.056 0.000 1.068 64 F CA 1.206 59.230 58.000 0.039 0.000 1.199 64 F CB 0.175 39.262 39.000 0.146 0.000 1.091 64 F HN 0.837 nan 8.300 nan 0.000 0.555 65 N N 2.094 120.932 118.700 0.231 0.000 2.741 65 N HA -0.219 4.523 4.740 0.003 0.000 0.251 65 N C 0.983 176.561 175.510 0.114 0.000 1.112 65 N CA 1.331 54.476 53.050 0.159 0.000 0.750 65 N CB -1.106 37.486 38.487 0.175 0.000 1.119 65 N HN 1.120 nan 8.380 nan 0.000 0.561 66 G N -2.555 106.293 108.800 0.081 0.000 2.184 66 G HA2 -0.301 3.660 3.960 0.003 0.000 0.264 66 G HA3 -0.301 3.660 3.960 0.003 0.000 0.264 66 G C 0.152 175.085 174.900 0.055 0.000 0.975 66 G CA 1.480 46.609 45.100 0.049 0.000 0.642 66 G HN 1.411 nan 8.290 nan 0.000 0.536 67 T N -2.777 111.829 114.554 0.087 0.000 2.924 67 T HA 0.728 5.080 4.350 0.003 0.000 0.291 67 T C -0.669 174.081 174.700 0.083 0.000 1.045 67 T CA -0.516 61.632 62.100 0.081 0.000 1.015 67 T CB 3.024 71.952 68.868 0.099 0.000 1.103 67 T HN 0.824 nan 8.240 nan 0.000 0.496 68 V N 3.896 123.844 119.914 0.057 0.000 2.376 68 V HA 0.479 4.601 4.120 0.003 0.000 0.287 68 V C -2.100 173.989 176.094 -0.008 0.000 1.015 68 V CA -1.839 60.486 62.300 0.043 0.000 0.834 68 V CB 1.450 33.322 31.823 0.081 0.000 1.001 68 V HN 0.852 nan 8.190 nan 0.000 0.428 69 P HA 0.228 nan 4.420 nan 0.000 0.274 69 P C 0.354 177.719 177.300 0.108 0.000 1.256 69 P CA 0.040 63.137 63.100 -0.005 0.000 0.795 69 P CB 1.020 32.668 31.700 -0.087 0.000 1.038 70 G N 0.672 109.579 108.800 0.178 0.000 2.667 70 G HA2 0.289 4.251 3.960 0.003 0.000 0.250 70 G HA3 0.289 4.251 3.960 0.003 0.000 0.250 70 G C -2.250 172.834 174.900 0.308 0.000 1.212 70 G CA -0.977 44.303 45.100 0.300 0.000 0.874 70 G HN 0.436 nan 8.290 nan 0.000 0.561 71 P HA 0.106 nan 4.420 nan 0.000 0.272 71 P C -0.431 177.002 177.300 0.222 0.000 1.230 71 P CA -0.515 62.751 63.100 0.276 0.000 0.788 71 P CB 1.158 32.984 31.700 0.211 0.000 0.949 72 L N 2.772 124.076 121.223 0.134 0.000 2.319 72 L HA 0.282 4.624 4.340 0.003 0.000 0.280 72 L C 0.215 177.077 176.870 -0.015 0.000 1.099 72 L CA 0.159 54.939 54.840 -0.101 0.000 0.828 72 L CB -0.124 41.786 42.059 -0.248 0.000 1.150 72 L HN 0.309 nan 8.230 nan 0.000 0.442 73 M N 5.007 124.546 119.600 -0.101 0.000 2.238 73 M HA 0.477 4.959 4.480 0.003 0.000 0.350 73 M C -1.046 175.250 176.300 -0.008 0.000 1.138 73 M CA -0.663 54.502 55.300 -0.226 0.000 1.040 73 M CB 1.819 33.922 32.600 -0.828 0.000 1.639 73 M HN 0.278 nan 8.290 nan 0.000 0.451 74 V N 4.457 124.546 119.914 0.291 0.000 2.487 74 V HA 0.717 4.839 4.120 0.003 0.000 0.298 74 V C -0.245 175.967 176.094 0.197 0.000 1.028 74 V CA -0.681 61.645 62.300 0.042 0.000 0.860 74 V CB 1.608 33.208 31.823 -0.371 0.000 0.991 74 V HN 0.764 nan 8.190 nan 0.000 0.427 75 V N 1.921 121.858 119.914 0.039 0.000 3.105 75 V HA 0.741 4.863 4.120 0.003 0.000 0.311 75 V C -1.028 174.978 176.094 -0.146 0.000 1.287 75 V CA -0.900 61.430 62.300 0.050 0.000 1.066 75 V CB 2.243 34.100 31.823 0.058 0.000 1.105 75 V HN 0.815 nan 8.190 nan 0.000 0.462 76 H N -0.407 118.695 119.070 0.054 0.000 2.670 76 H HA 0.560 5.118 4.556 0.003 0.000 0.361 76 H C -0.246 175.092 175.328 0.016 0.000 1.169 76 H CA -0.301 55.776 56.048 0.048 0.000 1.198 76 H CB 1.389 31.174 29.762 0.039 0.000 1.700 76 H HN 0.903 nan 8.280 nan 0.000 0.542 77 Q N 1.305 121.193 119.800 0.146 0.000 2.283 77 Q HA -0.096 4.246 4.340 0.003 0.000 0.301 77 Q C -0.405 175.607 176.000 0.019 0.000 1.063 77 Q CA 0.592 56.438 55.803 0.073 0.000 0.952 77 Q CB 0.162 28.955 28.738 0.093 0.000 1.166 77 Q HN 0.732 nan 8.270 nan 0.000 0.381 78 D N 1.693 122.052 120.400 -0.068 0.000 3.028 78 D HA -0.168 4.474 4.640 0.003 0.000 0.207 78 D C -0.830 175.335 176.300 -0.225 0.000 1.100 78 D CA 1.101 55.006 54.000 -0.158 0.000 0.995 78 D CB -0.584 40.168 40.800 -0.080 0.000 1.108 78 D HN 0.591 nan 8.370 nan 0.000 0.421 79 D N -0.945 119.360 120.400 -0.157 0.000 2.411 79 D HA 0.343 4.984 4.640 0.003 0.000 0.251 79 D C 0.317 176.415 176.300 -0.338 0.000 1.201 79 D CA 0.094 54.031 54.000 -0.104 0.000 0.996 79 D CB 0.365 41.159 40.800 -0.009 0.000 1.101 79 D HN -0.012 nan 8.370 nan 0.000 0.504 80 Y N -0.098 120.105 120.300 -0.163 0.000 2.409 80 Y HA 0.427 4.979 4.550 0.003 0.000 0.339 80 Y C 0.049 175.730 175.900 -0.366 0.000 1.033 80 Y CA -0.836 57.098 58.100 -0.277 0.000 1.094 80 Y CB 1.426 39.767 38.460 -0.200 0.000 1.210 80 Y HN 0.090 nan 8.280 nan 0.000 0.456 81 L N 3.184 124.070 121.223 -0.562 0.000 2.287 81 L HA 0.504 4.846 4.340 0.003 0.000 0.287 81 L C -0.704 175.926 176.870 -0.401 0.000 1.022 81 L CA -0.424 54.104 54.840 -0.520 0.000 0.814 81 L CB 1.061 42.552 42.059 -0.947 0.000 1.217 81 L HN 0.736 nan 8.230 nan 0.000 0.420 82 E N 5.868 125.980 120.200 -0.147 0.000 2.141 82 E HA 0.296 4.647 4.350 0.003 0.000 0.259 82 E C -1.629 174.981 176.600 0.017 0.000 0.883 82 E CA -0.548 55.806 56.400 -0.077 0.000 0.744 82 E CB 1.363 31.018 29.700 -0.074 0.000 1.150 82 E HN 0.575 nan 8.360 nan 0.000 0.420 83 L N 4.312 125.570 121.223 0.058 0.000 2.282 83 L HA 0.456 4.798 4.340 0.003 0.000 0.288 83 L C -0.746 176.188 176.870 0.106 0.000 1.033 83 L CA -0.287 54.632 54.840 0.131 0.000 0.807 83 L CB 1.724 43.903 42.059 0.200 0.000 1.209 83 L HN 0.550 nan 8.230 nan 0.000 0.423 84 T N 5.959 120.571 114.554 0.096 0.000 2.743 84 T HA 0.366 4.718 4.350 0.003 0.000 0.292 84 T C -0.372 174.385 174.700 0.096 0.000 0.972 84 T CA -0.238 61.909 62.100 0.079 0.000 0.967 84 T CB 1.001 69.903 68.868 0.057 0.000 0.926 84 T HN 0.331 nan 8.240 nan 0.000 0.459 85 L N 5.822 127.107 121.223 0.104 0.000 2.313 85 L HA 0.665 5.007 4.340 0.003 0.000 0.283 85 L C -1.078 175.857 176.870 0.108 0.000 1.013 85 L CA -0.493 54.421 54.840 0.123 0.000 0.816 85 L CB 0.747 42.895 42.059 0.149 0.000 1.236 85 L HN 0.594 nan 8.230 nan 0.000 0.419 86 I N 4.507 125.139 120.570 0.104 0.000 2.433 86 I HA 0.397 4.569 4.170 0.003 0.000 0.292 86 I C -0.576 175.591 176.117 0.082 0.000 1.001 86 I CA -0.595 60.755 61.300 0.084 0.000 1.119 86 I CB 1.806 39.848 38.000 0.069 0.000 1.289 86 I HN 0.552 nan 8.210 nan 0.000 0.438 87 N N 7.939 126.690 118.700 0.084 0.000 2.626 87 N HA 0.431 5.173 4.740 0.003 0.000 0.242 87 N C -2.771 172.785 175.510 0.077 0.000 1.005 87 N CA -2.167 50.940 53.050 0.095 0.000 0.905 87 N CB 1.310 39.883 38.487 0.143 0.000 1.128 87 N HN 0.119 nan 8.380 nan 0.000 0.512 88 P HA 0.011 nan 4.420 nan 0.000 0.268 88 P C 0.575 177.907 177.300 0.053 0.000 1.208 88 P CA 0.101 63.231 63.100 0.051 0.000 0.777 88 P CB 0.530 32.255 31.700 0.041 0.000 0.875 89 E N 0.526 120.752 120.200 0.043 0.000 2.333 89 E HA -0.174 4.177 4.350 0.003 0.000 0.198 89 E C 0.828 177.451 176.600 0.040 0.000 1.007 89 E CA 1.513 57.937 56.400 0.040 0.000 0.845 89 E CB -0.883 28.836 29.700 0.032 0.000 0.766 89 E HN 0.475 nan 8.360 nan 0.000 0.507 90 T N -1.499 113.079 114.554 0.040 0.000 3.072 90 T HA -0.004 4.348 4.350 0.003 0.000 0.266 90 T C 0.807 175.536 174.700 0.048 0.000 1.127 90 T CA 0.006 62.130 62.100 0.039 0.000 1.107 90 T CB -0.202 68.686 68.868 0.035 0.000 0.910 90 T HN -0.023 nan 8.240 nan 0.000 0.513 91 N N 2.001 120.736 118.700 0.059 0.000 2.408 91 N HA 0.271 5.013 4.740 0.003 0.000 0.260 91 N C 1.387 176.938 175.510 0.068 0.000 1.242 91 N CA 0.475 53.571 53.050 0.078 0.000 0.959 91 N CB 1.426 39.986 38.487 0.123 0.000 1.201 91 N HN 0.462 nan 8.380 nan 0.000 0.511 92 T N -2.852 111.742 114.554 0.067 0.000 2.971 92 T HA 0.347 4.699 4.350 0.003 0.000 0.252 92 T C 0.623 175.337 174.700 0.024 0.000 1.022 92 T CA 0.095 62.222 62.100 0.044 0.000 0.980 92 T CB 0.030 68.923 68.868 0.042 0.000 1.044 92 T HN 0.222 nan 8.240 nan 0.000 0.501 93 L N 1.519 122.740 121.223 -0.003 0.000 2.333 93 L HA 0.620 4.962 4.340 0.003 0.000 0.269 93 L C 0.086 176.801 176.870 -0.258 0.000 1.010 93 L CA -1.407 53.364 54.840 -0.116 0.000 0.818 93 L CB 2.034 43.981 42.059 -0.187 0.000 1.306 93 L HN 0.136 nan 8.230 nan 0.000 0.430 94 M N 2.010 121.487 119.600 -0.205 0.000 2.242 94 M HA 0.295 4.777 4.480 0.003 0.000 0.344 94 M C -1.031 175.044 176.300 -0.375 0.000 1.140 94 M CA 0.458 55.652 55.300 -0.176 0.000 1.160 94 M CB 0.293 32.845 32.600 -0.080 0.000 1.491 94 M HN 0.558 nan 8.290 nan 0.000 0.459 95 H N 2.490 121.582 119.070 0.037 0.000 2.941 95 H HA 0.612 5.170 4.556 0.003 0.000 0.344 95 H C -0.926 174.413 175.328 0.017 0.000 1.235 95 H CA -0.642 55.411 56.048 0.009 0.000 1.149 95 H CB 1.923 31.698 29.762 0.021 0.000 1.885 95 H HN 0.810 nan 8.280 nan 0.000 0.558 96 N N 0.257 119.066 118.700 0.183 0.000 3.449 96 N HA 0.360 5.102 4.740 0.003 0.000 0.312 96 N C -1.516 174.119 175.510 0.208 0.000 1.582 96 N CA -0.672 52.468 53.050 0.151 0.000 0.850 96 N CB 1.893 40.425 38.487 0.074 0.000 1.822 96 N HN 0.632 nan 8.380 nan 0.000 0.577 97 I N -0.643 119.996 120.570 0.115 0.000 2.692 97 I HA 0.366 4.538 4.170 0.003 0.000 0.293 97 I C -1.915 174.127 176.117 -0.124 0.000 1.200 97 I CA -0.470 60.831 61.300 0.003 0.000 1.036 97 I CB 1.945 39.839 38.000 -0.176 0.000 1.258 97 I HN 0.596 nan 8.210 nan 0.000 0.421 98 D N 7.253 127.488 120.400 -0.275 0.000 2.440 98 D HA 0.322 4.963 4.640 0.003 0.000 0.239 98 D C -1.554 174.552 176.300 -0.322 0.000 1.084 98 D CA -0.099 53.745 54.000 -0.261 0.000 0.843 98 D CB 0.872 41.442 40.800 -0.383 0.000 1.097 98 D HN 0.226 nan 8.370 nan 0.000 0.531 99 F N 2.884 122.704 119.950 -0.218 0.000 2.404 99 F HA 0.247 4.776 4.527 0.003 0.000 0.358 99 F C 1.909 177.610 175.800 -0.165 0.000 1.120 99 F CA -0.470 57.386 58.000 -0.241 0.000 1.144 99 F CB 1.076 39.746 39.000 -0.550 0.000 1.133 99 F HN 0.504 nan 8.300 nan 0.000 0.495 100 H N 1.959 121.047 119.070 0.030 0.000 2.521 100 H HA -0.084 4.474 4.556 0.003 0.000 0.286 100 H C 1.842 177.070 175.328 -0.166 0.000 1.034 100 H CA 0.526 56.603 56.048 0.049 0.000 1.278 100 H CB 0.469 30.379 29.762 0.246 0.000 1.386 100 H HN 0.752 nan 8.280 nan 0.000 0.567 101 A N 0.954 123.558 122.820 -0.361 0.000 2.123 101 A HA 0.293 4.614 4.320 0.003 0.000 0.214 101 A C 1.368 178.523 177.584 -0.714 0.000 1.152 101 A CA 0.457 51.823 52.037 -1.119 0.000 0.728 101 A CB 0.028 18.510 19.000 -0.863 0.000 0.814 101 A HN 0.306 nan 8.150 nan 0.000 0.464 102 A N -0.728 121.647 122.820 -0.742 0.000 2.279 102 A HA 0.611 4.933 4.320 0.003 0.000 0.303 102 A C -0.022 177.359 177.584 -0.338 0.000 1.108 102 A CA -0.166 51.396 52.037 -0.791 0.000 0.830 102 A CB 0.403 18.591 19.000 -1.353 0.000 1.106 102 A HN 0.145 nan 8.150 nan 0.000 0.493 103 T N 0.736 115.170 114.554 -0.201 0.000 2.791 103 T HA 0.672 5.023 4.350 0.003 0.000 0.288 103 T C 0.050 174.715 174.700 -0.058 0.000 0.999 103 T CA 0.563 62.605 62.100 -0.096 0.000 0.952 103 T CB 0.840 69.678 68.868 -0.050 0.000 0.938 103 T HN 2.108 nan 8.240 nan 0.000 0.444 104 G N 1.926 110.698 108.800 -0.048 0.000 2.525 104 G HA2 0.439 4.401 3.960 0.003 0.000 0.685 104 G HA3 0.439 4.401 3.960 0.003 0.000 0.685 104 G C 0.087 174.977 174.900 -0.017 0.000 1.285 104 G CA -0.342 44.746 45.100 -0.020 0.000 0.849 104 G HN 1.657 nan 8.290 nan 0.000 0.653 105 A N 0.076 122.896 122.820 -0.001 0.000 2.511 105 A HA 0.103 4.425 4.320 0.003 0.000 0.297 105 A C 1.456 179.043 177.584 0.004 0.000 1.476 105 A CA 1.674 53.715 52.037 0.007 0.000 0.757 105 A CB -1.837 17.174 19.000 0.017 0.000 1.072 105 A HN 2.521 nan 8.150 nan 0.000 0.413 106 L N -3.239 117.985 121.223 0.001 0.000 3.660 106 L HA -0.276 4.066 4.340 0.003 0.000 0.440 106 L C 1.602 178.467 176.870 -0.008 0.000 1.262 106 L CA 0.797 55.639 54.840 0.005 0.000 0.837 106 L CB -2.053 40.017 42.059 0.018 0.000 1.689 106 L HN 2.344 nan 8.230 nan 0.000 0.890 107 G N -1.457 107.325 108.800 -0.031 0.000 2.166 107 G HA2 -0.004 3.958 3.960 0.003 0.000 0.260 107 G HA3 -0.004 3.958 3.960 0.003 0.000 0.260 107 G C 1.153 176.035 174.900 -0.031 0.000 0.986 107 G CA 0.789 45.853 45.100 -0.059 0.000 0.683 107 G HN 1.900 nan 8.290 nan 0.000 0.527 108 G N -1.947 106.853 108.800 0.000 0.000 2.218 108 G HA2 0.117 4.079 3.960 0.003 0.000 0.216 108 G HA3 0.117 4.079 3.960 0.003 0.000 0.216 108 G C 1.960 176.892 174.900 0.052 0.000 0.994 108 G CA 1.042 46.175 45.100 0.056 0.000 0.637 108 G HN 1.837 nan 8.290 nan 0.000 0.505 109 G N 0.882 109.694 108.800 0.020 0.000 2.442 109 G HA2 0.172 4.134 3.960 0.003 0.000 0.219 109 G HA3 0.172 4.134 3.960 0.003 0.000 0.219 109 G C 1.718 176.635 174.900 0.029 0.000 1.141 109 G CA 1.790 46.901 45.100 0.018 0.000 0.763 109 G HN 1.514 nan 8.290 nan 0.000 0.554 110 G N 0.003 108.819 108.800 0.026 0.000 2.679 110 G HA2 0.130 4.092 3.960 0.003 0.000 0.212 110 G HA3 0.130 4.092 3.960 0.003 0.000 0.212 110 G C 1.390 176.309 174.900 0.032 0.000 1.137 110 G CA 0.242 45.358 45.100 0.026 0.000 0.787 110 G HN 0.451 nan 8.290 nan 0.000 0.534 111 L N 0.374 121.623 121.223 0.043 0.000 2.766 111 L HA 0.192 4.534 4.340 0.003 0.000 0.242 111 L C 1.692 178.598 176.870 0.060 0.000 1.136 111 L CA 0.742 55.611 54.840 0.049 0.000 0.933 111 L CB 0.609 42.701 42.059 0.055 0.000 1.241 111 L HN 0.215 nan 8.230 nan 0.000 0.522 112 T N -4.721 109.872 114.554 0.066 0.000 3.252 112 T HA 0.214 4.566 4.350 0.003 0.000 0.286 112 T C 0.345 175.091 174.700 0.077 0.000 1.013 112 T CA -0.406 61.742 62.100 0.081 0.000 0.914 112 T CB -0.070 68.862 68.868 0.106 0.000 1.131 112 T HN 0.071 nan 8.240 nan 0.000 0.529 113 E N 2.646 122.879 120.200 0.055 0.000 2.159 113 E HA 0.310 4.661 4.350 0.003 0.000 0.272 113 E C -0.015 176.614 176.600 0.050 0.000 1.138 113 E CA -0.169 56.257 56.400 0.045 0.000 0.915 113 E CB 0.247 29.960 29.700 0.023 0.000 1.028 113 E HN 0.700 nan 8.360 nan 0.000 0.423 114 I N 0.572 121.182 120.570 0.067 0.000 2.465 114 I HA 0.400 4.572 4.170 0.003 0.000 0.291 114 I C -0.341 175.813 176.117 0.062 0.000 1.014 114 I CA -1.051 60.290 61.300 0.069 0.000 1.093 114 I CB 1.556 39.610 38.000 0.090 0.000 1.267 114 I HN 0.168 nan 8.210 nan 0.000 0.431 115 N N 5.607 124.334 118.700 0.044 0.000 2.408 115 N HA 0.398 5.140 4.740 0.003 0.000 0.260 115 N C -2.636 172.906 175.510 0.054 0.000 1.242 115 N CA -1.261 51.810 53.050 0.034 0.000 0.959 115 N CB 0.418 38.918 38.487 0.022 0.000 1.201 115 N HN 0.443 nan 8.380 nan 0.000 0.511 116 P HA 0.047 nan 4.420 nan 0.000 0.264 116 P C 0.479 177.808 177.300 0.048 0.000 1.193 116 P CA 0.976 64.113 63.100 0.062 0.000 0.763 116 P CB 0.504 32.236 31.700 0.053 0.000 0.810 117 G N 1.580 110.410 108.800 0.050 0.000 2.176 117 G HA2 -0.182 3.779 3.960 0.003 0.000 0.232 117 G HA3 -0.182 3.779 3.960 0.003 0.000 0.232 117 G C -0.064 174.860 174.900 0.041 0.000 0.986 117 G CA -0.332 44.792 45.100 0.041 0.000 0.643 117 G HN 0.536 nan 8.290 nan 0.000 0.522 118 E N -0.124 120.106 120.200 0.050 0.000 2.320 118 E HA 0.661 5.013 4.350 0.003 0.000 0.264 118 E C -0.084 176.551 176.600 0.059 0.000 0.923 118 E CA -0.861 55.568 56.400 0.049 0.000 0.796 118 E CB 1.735 31.463 29.700 0.047 0.000 1.262 118 E HN 0.461 nan 8.360 nan 0.000 0.428 119 K N -0.441 119.992 120.400 0.055 0.000 2.466 119 K HA 0.731 5.053 4.320 0.003 0.000 0.260 119 K C -1.057 175.579 176.600 0.060 0.000 1.011 119 K CA -0.739 55.585 56.287 0.062 0.000 0.871 119 K CB 2.439 34.971 32.500 0.054 0.000 1.404 119 K HN 0.407 nan 8.250 nan 0.000 0.450 120 T N 0.374 114.969 114.554 0.068 0.000 2.853 120 T HA 0.547 4.899 4.350 0.003 0.000 0.311 120 T C -1.725 173.016 174.700 0.069 0.000 1.307 120 T CA -0.823 61.316 62.100 0.065 0.000 1.019 120 T CB 1.020 69.932 68.868 0.074 0.000 1.264 120 T HN 0.578 nan 8.240 nan 0.000 0.497 121 I N 3.658 124.264 120.570 0.060 0.000 2.447 121 I HA 0.521 4.693 4.170 0.003 0.000 0.287 121 I C -1.149 175.007 176.117 0.065 0.000 1.023 121 I CA -0.951 60.384 61.300 0.058 0.000 1.083 121 I CB 1.868 39.887 38.000 0.033 0.000 1.245 121 I HN 0.430 nan 8.210 nan 0.000 0.434 122 L N 7.343 128.620 121.223 0.090 0.000 2.329 122 L HA 0.630 4.972 4.340 0.003 0.000 0.279 122 L C -0.625 176.295 176.870 0.082 0.000 1.014 122 L CA -0.164 54.741 54.840 0.109 0.000 0.814 122 L CB 1.587 43.753 42.059 0.178 0.000 1.257 122 L HN 0.609 nan 8.230 nan 0.000 0.424 123 R N 4.417 124.962 120.500 0.076 0.000 2.621 123 R HA 0.686 5.028 4.340 0.003 0.000 0.292 123 R C -1.872 174.506 176.300 0.130 0.000 0.969 123 R CA -0.571 55.546 56.100 0.028 0.000 0.887 123 R CB 1.365 31.666 30.300 0.002 0.000 1.180 123 R HN 0.680 nan 8.270 nan 0.000 0.450 124 F N 0.583 120.511 119.950 -0.036 0.000 2.613 124 F HA 0.483 5.012 4.527 0.003 0.000 0.310 124 F C -1.351 174.402 175.800 -0.079 0.000 1.085 124 F CA -1.227 56.740 58.000 -0.054 0.000 0.945 124 F CB 1.329 40.229 39.000 -0.167 0.000 1.298 124 F HN 0.304 nan 8.300 nan 0.000 0.455 125 K N 2.323 122.739 120.400 0.027 0.000 2.276 125 K HA 0.672 4.994 4.320 0.003 0.000 0.285 125 K C -0.337 176.180 176.600 -0.138 0.000 1.062 125 K CA -0.489 55.562 56.287 -0.394 0.000 0.918 125 K CB 1.195 33.436 32.500 -0.432 0.000 1.055 125 K HN 0.942 nan 8.250 nan 0.000 0.477 126 A N 4.050 126.712 122.820 -0.263 0.000 2.990 126 A HA 0.058 4.380 4.320 0.003 0.000 0.282 126 A C 1.084 178.619 177.584 -0.081 0.000 1.688 126 A CA -0.262 51.726 52.037 -0.082 0.000 1.391 126 A CB -0.703 18.222 19.000 -0.126 0.000 1.112 126 A HN 0.926 nan 8.150 nan 0.000 0.588 127 T N -1.399 113.118 114.554 -0.062 0.000 3.035 127 T HA 0.062 4.414 4.350 0.003 0.000 0.268 127 T C 0.639 175.348 174.700 0.014 0.000 1.109 127 T CA 0.917 62.994 62.100 -0.040 0.000 1.119 127 T CB -0.197 68.651 68.868 -0.033 0.000 0.900 127 T HN 0.504 nan 8.240 nan 0.000 0.503 128 K N 2.627 123.047 120.400 0.034 0.000 2.376 128 K HA 0.439 4.761 4.320 0.003 0.000 0.257 128 K C -3.006 173.749 176.600 0.258 0.000 0.939 128 K CA -2.474 53.900 56.287 0.145 0.000 0.809 128 K CB 2.236 34.863 32.500 0.211 0.000 1.121 128 K HN 0.091 nan 8.250 nan 0.000 0.425 129 P HA 0.296 nan 4.420 nan 0.000 0.285 129 P C -0.245 177.096 177.300 0.068 0.000 1.259 129 P CA 0.050 63.312 63.100 0.270 0.000 0.794 129 P CB 1.543 33.416 31.700 0.289 0.000 0.940 130 G N 1.207 109.914 108.800 -0.154 0.000 2.359 130 G HA2 0.314 4.276 3.960 0.003 0.000 0.293 130 G HA3 0.314 4.276 3.960 0.003 0.000 0.293 130 G C -1.134 173.378 174.900 -0.646 0.000 1.300 130 G CA -0.353 44.042 45.100 -1.175 0.000 0.888 130 G HN 0.499 nan 8.290 nan 0.000 0.541 131 V N -2.047 117.395 119.914 -0.787 0.000 2.539 131 V HA 0.930 5.052 4.120 0.003 0.000 0.292 131 V C -0.507 175.345 176.094 -0.404 0.000 1.045 131 V CA -0.926 61.188 62.300 -0.310 0.000 0.945 131 V CB 0.940 32.642 31.823 -0.201 0.000 0.993 131 V HN 0.791 nan 8.190 nan 0.000 0.464 132 F N 1.461 121.376 119.950 -0.059 0.000 2.591 132 F HA 0.638 5.167 4.527 0.003 0.000 0.309 132 F C 0.048 175.844 175.800 -0.007 0.000 1.098 132 F CA -1.012 56.999 58.000 0.018 0.000 0.937 132 F CB 2.252 41.302 39.000 0.083 0.000 1.250 132 F HN 0.416 nan 8.300 nan 0.000 0.447 133 V N 2.596 122.598 119.914 0.147 0.000 2.811 133 V HA 0.132 4.254 4.120 0.003 0.000 0.302 133 V C -0.793 175.195 176.094 -0.176 0.000 1.063 133 V CA -0.180 62.055 62.300 -0.109 0.000 1.088 133 V CB 0.777 32.465 31.823 -0.226 0.000 0.982 133 V HN 0.635 nan 8.190 nan 0.000 0.485 134 Y N 2.564 122.716 120.300 -0.246 0.000 2.499 134 Y HA 0.869 5.421 4.550 0.003 0.000 0.347 134 Y C -0.577 175.169 175.900 -0.257 0.000 0.987 134 Y CA -1.431 56.405 58.100 -0.439 0.000 1.044 134 Y CB 1.416 39.408 38.460 -0.779 0.000 1.245 134 Y HN 0.858 nan 8.280 nan 0.000 0.461 135 H N 0.145 119.184 119.070 -0.052 0.000 3.042 135 H HA 0.504 5.062 4.556 0.003 0.000 0.346 135 H C -1.475 173.997 175.328 0.240 0.000 1.294 135 H CA -1.488 54.636 56.048 0.126 0.000 1.141 135 H CB 0.783 30.551 29.762 0.010 0.000 1.872 135 H HN 1.145 nan 8.280 nan 0.000 0.541 136 C N 2.083 121.666 119.300 0.471 0.000 2.657 136 C HA 0.778 5.240 4.460 0.003 0.000 0.404 136 C C 0.693 175.852 174.990 0.282 0.000 1.291 136 C CA 0.674 59.881 59.018 0.315 0.000 2.218 136 C CB -0.947 26.925 27.740 0.221 0.000 2.687 136 C HN 1.039 nan 8.230 nan 0.000 0.634 137 A N 6.099 128.994 122.820 0.125 0.000 3.277 137 A HA 0.513 4.835 4.320 0.003 0.000 0.281 137 A C -2.968 174.621 177.584 0.008 0.000 1.179 137 A CA -0.646 51.465 52.037 0.124 0.000 0.879 137 A CB 0.194 19.305 19.000 0.185 0.000 1.374 137 A HN 0.709 nan 8.150 nan 0.000 0.590 138 P HA 0.374 nan 4.420 nan 0.000 0.276 138 P C -2.685 174.592 177.300 -0.038 0.000 1.243 138 P CA -1.096 61.926 63.100 -0.130 0.000 0.768 138 P CB 0.259 31.764 31.700 -0.325 0.000 0.856 139 P HA -0.008 nan 4.420 nan 0.000 0.260 139 P C 1.142 178.456 177.300 0.024 0.000 1.172 139 P CA 1.559 64.670 63.100 0.017 0.000 0.760 139 P CB -0.011 31.696 31.700 0.012 0.000 0.773 140 G N 3.042 111.869 108.800 0.046 0.000 2.241 140 G HA2 -0.294 3.668 3.960 0.003 0.000 0.244 140 G HA3 -0.294 3.668 3.960 0.003 0.000 0.244 140 G C 0.440 175.405 174.900 0.108 0.000 0.998 140 G CA 0.194 45.327 45.100 0.055 0.000 0.621 140 G HN 0.521 nan 8.290 nan 0.000 0.519 141 M N 0.953 120.640 119.600 0.144 0.000 3.181 141 M HA 0.312 4.794 4.480 0.003 0.000 0.422 141 M C 1.589 178.077 176.300 0.312 0.000 1.481 141 M CA -0.238 55.249 55.300 0.311 0.000 0.783 141 M CB 1.314 34.175 32.600 0.435 0.000 1.437 141 M HN 0.030 nan 8.290 nan 0.000 0.505 142 V N 1.884 121.913 119.914 0.192 0.000 2.233 142 V HA -0.154 3.968 4.120 0.003 0.000 0.247 142 V C -0.411 175.805 176.094 0.203 0.000 1.050 142 V CA 2.116 64.521 62.300 0.174 0.000 1.010 142 V CB -1.548 30.359 31.823 0.140 0.000 0.637 142 V HN 0.372 nan 8.190 nan 0.000 0.444 143 P HA -0.209 nan 4.420 nan 0.000 0.218 143 P C 1.467 178.888 177.300 0.202 0.000 1.149 143 P CA 1.749 64.920 63.100 0.118 0.000 0.817 143 P CB -0.200 31.524 31.700 0.040 0.000 0.785 144 W N 1.322 122.672 121.300 0.084 0.000 2.338 144 W HA -0.172 4.490 4.660 0.003 0.000 0.304 144 W C 2.483 179.083 176.519 0.136 0.000 1.212 144 W CA 1.604 58.998 57.345 0.082 0.000 1.264 144 W CB -1.313 28.244 29.460 0.163 0.000 1.142 144 W HN 0.097 nan 8.180 nan 0.000 0.512 145 H N -1.412 117.673 119.070 0.025 0.000 2.357 145 H HA -0.128 4.430 4.556 0.003 0.000 0.301 145 H C 2.208 177.496 175.328 -0.068 0.000 1.082 145 H CA 2.012 57.980 56.048 -0.133 0.000 1.342 145 H CB -0.449 29.315 29.762 0.003 0.000 1.389 145 H HN -0.011 nan 8.280 nan 0.000 0.511 146 V N 1.337 121.333 119.914 0.137 0.000 2.295 146 V HA -0.197 3.925 4.120 0.003 0.000 0.246 146 V C 2.688 178.785 176.094 0.005 0.000 1.049 146 V CA 1.723 64.059 62.300 0.059 0.000 1.024 146 V CB -0.490 31.331 31.823 -0.004 0.000 0.648 146 V HN 0.385 nan 8.190 nan 0.000 0.447 147 V N -2.866 117.071 119.914 0.039 0.000 3.573 147 V HA 0.107 4.229 4.120 0.003 0.000 0.270 147 V C 1.562 177.729 176.094 0.120 0.000 1.221 147 V CA 1.363 63.709 62.300 0.077 0.000 1.163 147 V CB -0.146 31.806 31.823 0.215 0.000 0.847 147 V HN 0.412 nan 8.190 nan 0.000 0.468 148 S N 0.859 116.573 115.700 0.023 0.000 2.597 148 S HA 0.491 4.963 4.470 0.003 0.000 0.224 148 S C 1.570 176.226 174.600 0.094 0.000 0.955 148 S CA 0.615 58.841 58.200 0.043 0.000 0.933 148 S CB 0.236 63.251 63.200 -0.308 0.000 0.788 148 S HN 1.313 nan 8.310 nan 0.000 0.488 149 G N 1.654 110.464 108.800 0.017 0.000 2.157 149 G HA2 -0.264 3.698 3.960 0.003 0.000 0.239 149 G HA3 -0.264 3.698 3.960 0.003 0.000 0.239 149 G C 0.192 175.079 174.900 -0.021 0.000 0.982 149 G CA 0.065 45.154 45.100 -0.018 0.000 0.650 149 G HN 0.495 nan 8.290 nan 0.000 0.527 150 M N 1.665 121.239 119.600 -0.044 0.000 3.422 150 M HA 0.431 4.913 4.480 0.003 0.000 0.248 150 M C 0.270 176.700 176.300 0.217 0.000 1.433 150 M CA 0.183 55.444 55.300 -0.065 0.000 1.592 150 M CB -0.626 31.843 32.600 -0.219 0.000 1.078 150 M HN 0.585 nan 8.290 nan 0.000 0.578 151 N N 0.346 119.189 118.700 0.238 0.000 2.859 151 N HA 0.863 5.604 4.740 0.003 0.000 0.250 151 N C -0.843 174.556 175.510 -0.184 0.000 1.341 151 N CA -0.861 52.246 53.050 0.095 0.000 0.881 151 N CB 1.237 39.733 38.487 0.015 0.000 1.516 151 N HN 0.213 nan 8.380 nan 0.000 0.503 152 G N -0.808 107.510 108.800 -0.803 0.000 2.694 152 G HA2 0.906 4.868 3.960 0.003 0.000 0.246 152 G HA3 0.906 4.868 3.960 0.003 0.000 0.246 152 G C -1.765 172.599 174.900 -0.893 0.000 1.205 152 G CA -0.250 44.362 45.100 -0.814 0.000 0.891 152 G HN 1.126 nan 8.290 nan 0.000 0.515 153 A N -1.029 121.374 122.820 -0.695 0.000 2.599 153 A HA 0.822 5.144 4.320 0.003 0.000 0.290 153 A C -1.084 176.476 177.584 -0.040 0.000 1.101 153 A CA -0.105 51.741 52.037 -0.319 0.000 0.674 153 A CB 1.149 19.916 19.000 -0.389 0.000 1.277 153 A HN 1.929 nan 8.150 nan 0.000 0.419 154 I N -1.912 118.716 120.570 0.097 0.000 3.042 154 I HA 0.873 5.045 4.170 0.003 0.000 0.310 154 I C -0.735 175.414 176.117 0.053 0.000 1.117 154 I CA -1.156 60.195 61.300 0.085 0.000 1.003 154 I CB 2.291 40.410 38.000 0.199 0.000 1.228 154 I HN 0.804 nan 8.210 nan 0.000 0.443 155 M N 4.320 123.925 119.600 0.008 0.000 2.259 155 M HA 0.582 5.064 4.480 0.003 0.000 0.304 155 M C -1.976 174.364 176.300 0.067 0.000 1.019 155 M CA -0.674 54.648 55.300 0.037 0.000 0.922 155 M CB 1.962 34.539 32.600 -0.039 0.000 1.600 155 M HN 0.533 nan 8.290 nan 0.000 0.433 156 V N 6.696 126.711 119.914 0.167 0.000 2.275 156 V HA 0.355 4.477 4.120 0.003 0.000 0.272 156 V C -0.107 176.109 176.094 0.204 0.000 1.028 156 V CA -0.564 61.818 62.300 0.135 0.000 0.810 156 V CB 0.868 32.804 31.823 0.188 0.000 1.043 156 V HN 0.835 nan 8.190 nan 0.000 0.453 157 L N 6.842 128.074 121.223 0.014 0.000 2.417 157 L HA 0.374 4.715 4.340 0.003 0.000 0.268 157 L C -2.113 174.816 176.870 0.098 0.000 1.158 157 L CA -1.574 53.265 54.840 -0.002 0.000 0.819 157 L CB 1.135 43.052 42.059 -0.237 0.000 1.112 157 L HN 0.359 nan 8.230 nan 0.000 0.458 158 P HA 0.099 nan 4.420 nan 0.000 0.269 158 P C -0.003 177.420 177.300 0.205 0.000 1.215 158 P CA -0.205 62.973 63.100 0.129 0.000 0.780 158 P CB 0.521 32.264 31.700 0.072 0.000 0.898 159 R N 2.124 122.726 120.500 0.169 0.000 2.159 159 R HA -0.143 4.199 4.340 0.003 0.000 0.237 159 R C 1.458 177.792 176.300 0.057 0.000 1.131 159 R CA 1.234 57.402 56.100 0.113 0.000 0.982 159 R CB -0.218 30.103 30.300 0.035 0.000 0.868 159 R HN 0.640 nan 8.270 nan 0.000 0.453 160 E N 0.712 120.964 120.200 0.086 0.000 2.437 160 E HA 0.092 4.444 4.350 0.003 0.000 0.189 160 E C 0.597 177.255 176.600 0.096 0.000 1.054 160 E CA 0.612 57.072 56.400 0.100 0.000 0.874 160 E CB 0.142 29.933 29.700 0.151 0.000 1.011 160 E HN 0.263 nan 8.360 nan 0.000 0.474 161 G N 1.046 109.874 108.800 0.047 0.000 2.760 161 G HA2 -0.238 3.724 3.960 0.003 0.000 0.246 161 G HA3 -0.238 3.724 3.960 0.003 0.000 0.246 161 G C -0.475 174.297 174.900 -0.214 0.000 1.359 161 G CA -0.246 44.800 45.100 -0.089 0.000 0.861 161 G HN 0.217 nan 8.290 nan 0.000 0.541 162 L N 0.334 121.335 121.223 -0.369 0.000 2.418 162 L HA 0.699 5.041 4.340 0.003 0.000 0.265 162 L C 0.654 177.206 176.870 -0.529 0.000 1.143 162 L CA -0.547 54.033 54.840 -0.432 0.000 0.809 162 L CB 1.119 42.908 42.059 -0.450 0.000 1.124 162 L HN 0.719 nan 8.230 nan 0.000 0.456 163 H N -1.477 117.534 119.070 -0.098 0.000 2.980 163 H HA 0.301 4.859 4.556 0.003 0.000 0.367 163 H C -0.998 174.295 175.328 -0.059 0.000 1.206 163 H CA -0.950 55.043 56.048 -0.091 0.000 1.126 163 H CB 1.414 31.142 29.762 -0.055 0.000 1.838 163 H HN 0.631 nan 8.280 nan 0.000 0.552 164 D N -0.162 120.190 120.400 -0.081 0.000 2.478 164 D HA 0.140 4.782 4.640 0.003 0.000 0.269 164 D C 1.569 177.870 176.300 0.003 0.000 1.232 164 D CA -0.332 53.556 54.000 -0.187 0.000 1.059 164 D CB 0.058 40.647 40.800 -0.351 0.000 1.104 164 D HN 0.661 nan 8.370 nan 0.000 0.566 165 G N -1.194 107.612 108.800 0.011 0.000 2.498 165 G HA2 -0.221 3.741 3.960 0.003 0.000 0.219 165 G HA3 -0.221 3.741 3.960 0.003 0.000 0.219 165 G C 0.949 175.865 174.900 0.027 0.000 1.119 165 G CA 0.358 45.479 45.100 0.036 0.000 0.766 165 G HN 0.490 nan 8.290 nan 0.000 0.552 166 K N -0.491 119.920 120.400 0.018 0.000 2.373 166 K HA 0.365 4.687 4.320 0.003 0.000 0.202 166 K C 1.408 178.010 176.600 0.003 0.000 1.025 166 K CA 0.320 56.613 56.287 0.010 0.000 1.115 166 K CB 0.771 33.278 32.500 0.011 0.000 0.858 166 K HN 0.199 nan 8.250 nan 0.000 0.525 167 G N 1.644 110.451 108.800 0.012 0.000 2.157 167 G HA2 -0.225 3.737 3.960 0.003 0.000 0.248 167 G HA3 -0.225 3.737 3.960 0.003 0.000 0.248 167 G C -0.217 174.735 174.900 0.086 0.000 0.979 167 G CA -0.203 44.893 45.100 -0.007 0.000 0.650 167 G HN 0.059 nan 8.290 nan 0.000 0.529 168 K N 0.863 121.303 120.400 0.067 0.000 2.218 168 K HA 0.669 4.991 4.320 0.003 0.000 0.276 168 K C 0.801 177.413 176.600 0.019 0.000 1.022 168 K CA 0.268 56.584 56.287 0.050 0.000 0.946 168 K CB 1.304 33.789 32.500 -0.025 0.000 1.000 168 K HN 0.701 nan 8.250 nan 0.000 0.468 169 A N 3.655 126.456 122.820 -0.032 0.000 2.498 169 A HA 0.256 4.578 4.320 0.003 0.000 0.239 169 A C -0.135 177.251 177.584 -0.330 0.000 1.068 169 A CA -0.066 51.779 52.037 -0.320 0.000 0.766 169 A CB -0.094 18.757 19.000 -0.248 0.000 1.003 169 A HN 0.635 nan 8.150 nan 0.000 0.497 170 L N 2.834 123.798 121.223 -0.432 0.000 2.345 170 L HA 0.362 4.704 4.340 0.003 0.000 0.274 170 L C -0.399 176.371 176.870 -0.167 0.000 0.999 170 L CA -0.190 54.369 54.840 -0.468 0.000 0.849 170 L CB 1.928 43.483 42.059 -0.841 0.000 1.220 170 L HN 0.702 nan 8.230 nan 0.000 0.422 171 T N 1.811 116.391 114.554 0.043 0.000 2.772 171 T HA 0.433 4.785 4.350 0.003 0.000 0.288 171 T C -0.502 174.346 174.700 0.247 0.000 0.994 171 T CA -0.423 61.696 62.100 0.031 0.000 0.951 171 T CB 0.521 69.342 68.868 -0.078 0.000 0.933 171 T HN 0.285 nan 8.240 nan 0.000 0.447 172 Y N 0.771 121.219 120.300 0.247 0.000 2.307 172 Y HA 0.518 5.070 4.550 0.003 0.000 0.324 172 Y C 0.743 176.637 175.900 -0.011 0.000 1.238 172 Y CA -1.144 56.981 58.100 0.042 0.000 1.280 172 Y CB 0.568 39.011 38.460 -0.027 0.000 1.248 172 Y HN 0.413 nan 8.280 nan 0.000 0.508 173 D N 0.536 121.017 120.400 0.136 0.000 2.301 173 D HA 0.019 4.661 4.640 0.003 0.000 0.206 173 D C -0.013 176.356 176.300 0.115 0.000 0.979 173 D CA 0.913 54.957 54.000 0.074 0.000 0.874 173 D CB 0.352 41.176 40.800 0.040 0.000 0.968 173 D HN 0.739 nan 8.370 nan 0.000 0.510 174 K N -0.226 120.270 120.400 0.160 0.000 2.579 174 K HA 0.561 4.882 4.320 0.003 0.000 0.284 174 K C -1.515 175.040 176.600 -0.075 0.000 0.990 174 K CA -0.840 55.478 56.287 0.051 0.000 0.880 174 K CB 2.307 34.759 32.500 -0.080 0.000 1.488 174 K HN -0.074 nan 8.250 nan 0.000 0.425 175 I N 1.063 121.490 120.570 -0.239 0.000 2.686 175 I HA 0.516 4.688 4.170 0.003 0.000 0.295 175 I C -1.927 173.956 176.117 -0.389 0.000 1.114 175 I CA -0.853 60.249 61.300 -0.330 0.000 1.038 175 I CB 1.730 39.507 38.000 -0.371 0.000 1.238 175 I HN 0.730 nan 8.210 nan 0.000 0.420 176 Y N 5.752 126.018 120.300 -0.057 0.000 2.536 176 Y HA 0.456 5.007 4.550 0.003 0.000 0.347 176 Y C -1.174 174.714 175.900 -0.019 0.000 1.000 176 Y CA -0.544 57.501 58.100 -0.093 0.000 1.051 176 Y CB 1.826 40.185 38.460 -0.167 0.000 1.259 176 Y HN 0.426 nan 8.280 nan 0.000 0.468 177 Y N 2.167 122.464 120.300 -0.005 0.000 2.345 177 Y HA 0.666 5.218 4.550 0.003 0.000 0.331 177 Y C -1.560 174.248 175.900 -0.154 0.000 0.959 177 Y CA -1.934 56.126 58.100 -0.067 0.000 1.204 177 Y CB 0.806 39.234 38.460 -0.053 0.000 1.135 177 Y HN 0.347 nan 8.280 nan 0.000 0.477 178 V N 6.522 126.190 119.914 -0.411 0.000 2.333 178 V HA 0.548 4.670 4.120 0.003 0.000 0.274 178 V C 0.557 176.117 176.094 -0.890 0.000 1.028 178 V CA -0.427 61.437 62.300 -0.727 0.000 0.851 178 V CB 1.049 32.397 31.823 -0.792 0.000 1.000 178 V HN 0.989 nan 8.190 nan 0.000 0.456 179 G N 3.567 111.810 108.800 -0.928 0.000 2.322 179 G HA2 0.532 4.494 3.960 0.003 0.000 0.309 179 G HA3 0.532 4.494 3.960 0.003 0.000 0.309 179 G C -0.527 174.215 174.900 -0.264 0.000 1.121 179 G CA -0.305 44.443 45.100 -0.587 0.000 0.886 179 G HN 0.711 nan 8.290 nan 0.000 0.447 180 E N 1.261 121.399 120.200 -0.102 0.000 2.166 180 E HA 0.446 4.798 4.350 0.003 0.000 0.275 180 E C -0.806 175.763 176.600 -0.052 0.000 0.941 180 E CA -0.707 55.753 56.400 0.101 0.000 0.784 180 E CB 1.318 31.221 29.700 0.339 0.000 1.115 180 E HN 0.336 nan 8.360 nan 0.000 0.399 181 Q N 3.512 123.215 119.800 -0.160 0.000 2.321 181 Q HA 0.209 4.551 4.340 0.003 0.000 0.270 181 Q C -1.813 173.917 176.000 -0.451 0.000 1.032 181 Q CA -0.825 54.754 55.803 -0.374 0.000 0.784 181 Q CB 1.326 29.687 28.738 -0.628 0.000 1.264 181 Q HN 0.548 nan 8.270 nan 0.000 0.448 182 D N 3.315 123.502 120.400 -0.356 0.000 2.249 182 D HA 0.294 4.936 4.640 0.003 0.000 0.246 182 D C -0.774 175.283 176.300 -0.405 0.000 1.114 182 D CA -0.116 53.696 54.000 -0.315 0.000 0.854 182 D CB 0.448 41.169 40.800 -0.133 0.000 1.132 182 D HN 0.220 nan 8.370 nan 0.000 0.461 183 F N 0.997 120.776 119.950 -0.285 0.000 2.492 183 F HA 0.367 4.896 4.527 0.003 0.000 0.327 183 F C -0.432 175.098 175.800 -0.451 0.000 1.079 183 F CA -1.035 56.843 58.000 -0.203 0.000 0.967 183 F CB 1.538 40.429 39.000 -0.181 0.000 1.169 183 F HN 0.190 nan 8.300 nan 0.000 0.472 184 Y N 1.689 122.160 120.300 0.285 0.000 2.749 184 Y HA 0.492 5.044 4.550 0.003 0.000 0.343 184 Y C -0.663 175.352 175.900 0.192 0.000 1.015 184 Y CA -0.995 57.228 58.100 0.204 0.000 1.270 184 Y CB 1.003 39.547 38.460 0.141 0.000 1.097 184 Y HN 0.145 nan 8.280 nan 0.000 0.571 185 V N 4.663 124.743 119.914 0.276 0.000 2.383 185 V HA 0.356 4.478 4.120 0.003 0.000 0.275 185 V C -2.146 174.185 176.094 0.395 0.000 1.036 185 V CA -2.332 60.126 62.300 0.263 0.000 0.889 185 V CB 1.233 33.088 31.823 0.053 0.000 0.985 185 V HN 0.417 nan 8.190 nan 0.000 0.459 186 P HA 0.272 nan 4.420 nan 0.000 0.269 186 P C -0.397 177.067 177.300 0.274 0.000 1.209 186 P CA -0.003 63.272 63.100 0.291 0.000 0.776 186 P CB 0.578 32.473 31.700 0.324 0.000 0.876 187 R N 1.322 121.899 120.500 0.129 0.000 2.807 187 R HA 0.380 4.722 4.340 0.003 0.000 0.276 187 R C -0.221 176.078 176.300 -0.002 0.000 0.979 187 R CA -0.854 55.241 56.100 -0.008 0.000 0.928 187 R CB 1.293 31.494 30.300 -0.164 0.000 1.191 187 R HN 0.500 nan 8.270 nan 0.000 0.471 188 D N -0.517 119.862 120.400 -0.036 0.000 2.478 188 D HA -0.043 4.599 4.640 0.003 0.000 0.269 188 D C 0.698 176.977 176.300 -0.036 0.000 1.232 188 D CA -0.568 53.417 54.000 -0.024 0.000 1.059 188 D CB 0.396 41.177 40.800 -0.032 0.000 1.104 188 D HN 0.643 nan 8.370 nan 0.000 0.566 189 E N -0.892 119.293 120.200 -0.025 0.000 2.401 189 E HA -0.196 4.156 4.350 0.003 0.000 0.199 189 E C 0.518 177.095 176.600 -0.037 0.000 1.023 189 E CA 0.663 57.048 56.400 -0.026 0.000 0.859 189 E CB -0.420 29.270 29.700 -0.017 0.000 0.780 189 E HN 0.270 nan 8.360 nan 0.000 0.523 190 N N 0.378 119.051 118.700 -0.046 0.000 2.336 190 N HA 0.054 4.796 4.740 0.003 0.000 0.189 190 N C 0.933 176.398 175.510 -0.075 0.000 1.113 190 N CA 0.863 53.882 53.050 -0.051 0.000 0.858 190 N CB 1.193 39.654 38.487 -0.043 0.000 0.970 190 N HN 0.454 nan 8.380 nan 0.000 0.471 191 G N 0.745 109.485 108.800 -0.101 0.000 2.157 191 G HA2 -0.273 3.688 3.960 0.003 0.000 0.248 191 G HA3 -0.273 3.688 3.960 0.003 0.000 0.248 191 G C -0.046 174.704 174.900 -0.251 0.000 0.979 191 G CA 0.046 45.047 45.100 -0.165 0.000 0.650 191 G HN 0.209 nan 8.290 nan 0.000 0.529 192 K N 0.262 120.557 120.400 -0.175 0.000 2.205 192 K HA 0.587 4.909 4.320 0.003 0.000 0.279 192 K C 0.233 176.740 176.600 -0.157 0.000 1.027 192 K CA -0.593 55.599 56.287 -0.157 0.000 0.932 192 K CB 0.304 32.767 32.500 -0.062 0.000 1.032 192 K HN 0.287 nan 8.250 nan 0.000 0.466 193 Y N 1.749 122.059 120.300 0.017 0.000 2.511 193 Y HA -0.009 4.543 4.550 0.003 0.000 0.332 193 Y C 0.881 176.778 175.900 -0.004 0.000 1.177 193 Y CA 0.291 58.411 58.100 0.033 0.000 1.422 193 Y CB 0.573 39.064 38.460 0.051 0.000 1.271 193 Y HN 0.277 nan 8.280 nan 0.000 0.550 194 K N 3.508 124.002 120.400 0.158 0.000 2.098 194 K HA 0.391 4.713 4.320 0.003 0.000 0.257 194 K C -0.689 175.850 176.600 -0.102 0.000 0.999 194 K CA -0.814 55.446 56.287 -0.045 0.000 0.924 194 K CB 0.883 33.306 32.500 -0.128 0.000 1.028 194 K HN 0.509 nan 8.250 nan 0.000 0.466 195 K N 1.710 121.931 120.400 -0.298 0.000 2.318 195 K HA 0.382 4.704 4.320 0.003 0.000 0.249 195 K C -1.313 175.033 176.600 -0.423 0.000 0.942 195 K CA -0.760 55.419 56.287 -0.180 0.000 0.808 195 K CB 1.439 33.897 32.500 -0.071 0.000 1.189 195 K HN 0.389 nan 8.250 nan 0.000 0.428 196 Y N 0.157 120.558 120.300 0.169 0.000 2.536 196 Y HA 0.173 4.725 4.550 0.003 0.000 0.347 196 Y C 1.177 177.224 175.900 0.245 0.000 1.000 196 Y CA -0.790 57.413 58.100 0.171 0.000 1.051 196 Y CB 1.889 40.430 38.460 0.136 0.000 1.259 196 Y HN 0.641 nan 8.280 nan 0.000 0.468 197 E N 1.432 121.795 120.200 0.272 0.000 2.046 197 E HA 0.079 4.431 4.350 0.003 0.000 0.190 197 E C 0.006 176.719 176.600 0.188 0.000 0.982 197 E CA 1.007 57.529 56.400 0.203 0.000 0.800 197 E CB 0.208 29.978 29.700 0.117 0.000 0.756 197 E HN 0.570 nan 8.360 nan 0.000 0.449 198 A N 0.097 122.936 122.820 0.032 0.000 2.413 198 A HA 0.409 4.731 4.320 0.003 0.000 0.307 198 A C -2.218 175.096 177.584 -0.451 0.000 1.087 198 A CA -1.472 50.478 52.037 -0.144 0.000 0.750 198 A CB 0.923 19.910 19.000 -0.022 0.000 1.296 198 A HN -0.188 nan 8.150 nan 0.000 0.423 199 P HA -0.161 nan 4.420 nan 0.000 0.216 199 P C 1.660 179.021 177.300 0.102 0.000 1.157 199 P CA 2.318 65.245 63.100 -0.288 0.000 0.880 199 P CB 0.146 31.803 31.700 -0.072 0.000 0.791 200 G N -0.272 108.601 108.800 0.122 0.000 2.450 200 G HA2 -0.251 3.711 3.960 0.003 0.000 0.220 200 G HA3 -0.251 3.711 3.960 0.003 0.000 0.220 200 G C 1.144 176.024 174.900 -0.035 0.000 1.130 200 G CA 0.860 46.011 45.100 0.084 0.000 0.760 200 G HN 0.193 nan 8.290 nan 0.000 0.557 201 D N 0.939 121.315 120.400 -0.041 0.000 2.218 201 D HA -0.031 4.611 4.640 0.003 0.000 0.204 201 D C 2.559 178.733 176.300 -0.210 0.000 0.976 201 D CA 1.145 55.137 54.000 -0.012 0.000 0.853 201 D CB -0.176 40.712 40.800 0.147 0.000 0.939 201 D HN 0.379 nan 8.370 nan 0.000 0.481 202 A N -0.602 121.911 122.820 -0.512 0.000 2.218 202 A HA -0.025 4.297 4.320 0.003 0.000 0.209 202 A C 1.785 179.100 177.584 -0.448 0.000 1.168 202 A CA -0.097 51.338 52.037 -1.003 0.000 0.804 202 A CB -0.491 17.853 19.000 -1.094 0.000 0.834 202 A HN 0.186 nan 8.150 nan 0.000 0.482 203 Y N 1.169 121.190 120.300 -0.465 0.000 2.040 203 Y HA -0.314 4.238 4.550 0.003 0.000 0.275 203 Y C 2.298 177.933 175.900 -0.442 0.000 1.171 203 Y CA 2.598 60.288 58.100 -0.684 0.000 1.123 203 Y CB -0.161 37.769 38.460 -0.882 0.000 0.963 203 Y HN 0.475 nan 8.280 nan 0.000 0.493 204 E N -0.401 119.721 120.200 -0.130 0.000 2.038 204 E HA -0.247 4.105 4.350 0.003 0.000 0.195 204 E C 1.865 178.379 176.600 -0.142 0.000 1.000 204 E CA 1.445 57.783 56.400 -0.103 0.000 0.803 204 E CB -0.233 29.459 29.700 -0.013 0.000 0.750 204 E HN 0.540 nan 8.360 nan 0.000 0.448 205 D N -0.165 120.177 120.400 -0.097 0.000 2.149 205 D HA -0.115 4.527 4.640 0.003 0.000 0.198 205 D C 1.965 178.237 176.300 -0.047 0.000 0.990 205 D CA 1.291 55.279 54.000 -0.020 0.000 0.839 205 D CB -0.408 40.452 40.800 0.098 0.000 0.948 205 D HN 0.113 nan 8.370 nan 0.000 0.460 206 T N 0.262 114.731 114.554 -0.141 0.000 2.777 206 T HA -0.063 4.288 4.350 0.003 0.000 0.266 206 T C 2.245 176.853 174.700 -0.154 0.000 1.040 206 T CA 0.588 62.638 62.100 -0.083 0.000 1.141 206 T CB -0.255 68.578 68.868 -0.059 0.000 0.868 206 T HN -0.026 nan 8.240 nan 0.000 0.444 207 V N 1.770 121.476 119.914 -0.348 0.000 2.490 207 V HA -0.173 3.949 4.120 0.003 0.000 0.250 207 V C 2.479 178.474 176.094 -0.165 0.000 1.061 207 V CA 1.600 63.706 62.300 -0.324 0.000 1.064 207 V CB -0.564 30.989 31.823 -0.450 0.000 0.670 207 V HN 0.461 nan 8.190 nan 0.000 0.461 208 K N 0.114 120.448 120.400 -0.109 0.000 2.057 208 K HA -0.165 4.157 4.320 0.003 0.000 0.207 208 K C 2.014 178.612 176.600 -0.003 0.000 1.049 208 K CA 1.741 58.002 56.287 -0.043 0.000 0.931 208 K CB -0.163 32.327 32.500 -0.016 0.000 0.714 208 K HN 0.343 nan 8.250 nan 0.000 0.440 209 V N 1.418 121.353 119.914 0.035 0.000 2.358 209 V HA -0.249 3.873 4.120 0.003 0.000 0.246 209 V C 2.353 178.516 176.094 0.116 0.000 1.047 209 V CA 1.852 64.228 62.300 0.127 0.000 1.035 209 V CB -0.399 31.560 31.823 0.227 0.000 0.658 209 V HN 0.381 nan 8.190 nan 0.000 0.452 210 M N -0.544 119.011 119.600 -0.076 0.000 2.108 210 M HA -0.217 4.265 4.480 0.003 0.000 0.261 210 M C 2.366 178.543 176.300 -0.205 0.000 1.066 210 M CA 1.897 56.947 55.300 -0.417 0.000 1.107 210 M CB -0.525 31.794 32.600 -0.467 0.000 1.356 210 M HN 0.158 nan 8.290 nan 0.000 0.406 211 R N -0.165 120.273 120.500 -0.104 0.000 2.241 211 R HA -0.103 4.238 4.340 0.003 0.000 0.224 211 R C 2.146 178.444 176.300 -0.004 0.000 1.101 211 R CA 1.697 57.766 56.100 -0.052 0.000 0.995 211 R CB -0.629 29.647 30.300 -0.040 0.000 0.870 211 R HN 0.551 nan 8.270 nan 0.000 0.463 212 T N -1.762 112.812 114.554 0.034 0.000 3.085 212 T HA 0.051 4.403 4.350 0.003 0.000 0.263 212 T C 1.113 175.865 174.700 0.087 0.000 1.127 212 T CA 0.237 62.375 62.100 0.063 0.000 1.103 212 T CB -0.155 68.767 68.868 0.089 0.000 0.921 212 T HN 0.295 nan 8.240 nan 0.000 0.510 213 L N 0.230 121.513 121.223 0.101 0.000 4.179 213 L HA -0.145 4.197 4.340 0.003 0.000 0.418 213 L C -0.458 176.541 176.870 0.214 0.000 1.168 213 L CA 0.649 55.573 54.840 0.140 0.000 0.972 213 L CB -2.807 39.298 42.059 0.077 0.000 2.005 213 L HN 0.388 nan 8.230 nan 0.000 0.935 214 T N 0.679 115.389 114.554 0.260 0.000 2.912 214 T HA 0.426 4.778 4.350 0.003 0.000 0.326 214 T C -2.153 172.620 174.700 0.122 0.000 1.080 214 T CA -1.031 61.166 62.100 0.163 0.000 1.000 214 T CB 1.833 70.759 68.868 0.097 0.000 1.008 214 T HN -0.029 nan 8.240 nan 0.000 0.473 215 P HA 0.128 nan 4.420 nan 0.000 0.271 215 P C 1.066 178.247 177.300 -0.198 0.000 1.218 215 P CA -0.231 62.559 63.100 -0.517 0.000 0.780 215 P CB 0.778 32.145 31.700 -0.555 0.000 0.901 216 T N -1.264 113.221 114.554 -0.116 0.000 3.014 216 T HA 0.017 4.369 4.350 0.003 0.000 0.263 216 T C 0.239 174.832 174.700 -0.179 0.000 1.078 216 T CA 0.862 62.972 62.100 0.017 0.000 1.135 216 T CB -0.493 68.549 68.868 0.290 0.000 0.895 216 T HN 0.510 nan 8.240 nan 0.000 0.480 217 H N -0.806 118.192 119.070 -0.120 0.000 2.930 217 H HA 0.704 5.262 4.556 0.003 0.000 0.371 217 H C -1.527 173.716 175.328 -0.141 0.000 1.169 217 H CA -0.906 55.084 56.048 -0.097 0.000 1.157 217 H CB 2.226 31.968 29.762 -0.034 0.000 1.789 217 H HN 0.019 nan 8.280 nan 0.000 0.547 218 V N 3.128 123.003 119.914 -0.064 0.000 2.447 218 V HA 0.523 4.645 4.120 0.003 0.000 0.292 218 V C -0.556 175.385 176.094 -0.256 0.000 1.021 218 V CA -0.752 61.442 62.300 -0.177 0.000 0.850 218 V CB 1.337 33.037 31.823 -0.205 0.000 1.005 218 V HN 0.689 nan 8.190 nan 0.000 0.426 219 V N 1.253 121.026 119.914 -0.236 0.000 3.102 219 V HA 0.791 4.913 4.120 0.003 0.000 0.312 219 V C -1.225 174.752 176.094 -0.195 0.000 1.135 219 V CA -0.853 61.284 62.300 -0.272 0.000 1.022 219 V CB 2.491 34.283 31.823 -0.052 0.000 1.056 219 V HN 0.411 nan 8.190 nan 0.000 0.436 220 F N 1.177 121.053 119.950 -0.123 0.000 2.450 220 F HA 0.570 5.099 4.527 0.003 0.000 0.332 220 F C 1.255 176.956 175.800 -0.166 0.000 1.093 220 F CA -0.741 57.154 58.000 -0.174 0.000 1.003 220 F CB 0.683 39.581 39.000 -0.170 0.000 1.151 220 F HN 0.928 nan 8.300 nan 0.000 0.474 221 N N 1.372 120.068 118.700 -0.008 0.000 2.721 221 N HA -0.249 4.492 4.740 0.003 0.000 0.249 221 N C 1.035 176.538 175.510 -0.012 0.000 1.072 221 N CA 0.630 53.639 53.050 -0.069 0.000 0.710 221 N CB -0.673 37.760 38.487 -0.090 0.000 0.993 221 N HN 1.172 nan 8.380 nan 0.000 0.547 222 G N -2.123 106.690 108.800 0.021 0.000 2.199 222 G HA2 -0.064 3.898 3.960 0.003 0.000 0.254 222 G HA3 -0.064 3.898 3.960 0.003 0.000 0.254 222 G C -0.006 174.953 174.900 0.098 0.000 0.982 222 G CA 0.723 45.880 45.100 0.095 0.000 0.632 222 G HN 1.326 nan 8.290 nan 0.000 0.529 223 A N -1.441 121.402 122.820 0.038 0.000 2.608 223 A HA 0.765 5.087 4.320 0.003 0.000 0.292 223 A C -0.208 177.359 177.584 -0.029 0.000 1.066 223 A CA 0.106 52.141 52.037 -0.003 0.000 0.676 223 A CB 1.008 19.988 19.000 -0.035 0.000 1.277 223 A HN 1.432 nan 8.150 nan 0.000 0.413 224 V N 1.377 121.270 119.914 -0.035 0.000 2.599 224 V HA 0.392 4.513 4.120 0.003 0.000 0.300 224 V C 1.708 177.765 176.094 -0.061 0.000 1.034 224 V CA 1.992 64.256 62.300 -0.059 0.000 1.115 224 V CB 0.496 32.301 31.823 -0.029 0.000 0.934 224 V HN 2.463 nan 8.190 nan 0.000 0.485 225 G N 3.948 112.696 108.800 -0.086 0.000 2.166 225 G HA2 -0.275 3.687 3.960 0.003 0.000 0.260 225 G HA3 -0.275 3.687 3.960 0.003 0.000 0.260 225 G C 0.999 175.859 174.900 -0.067 0.000 0.986 225 G CA 0.596 45.647 45.100 -0.083 0.000 0.683 225 G HN 1.411 nan 8.290 nan 0.000 0.527 226 A N -0.660 122.131 122.820 -0.049 0.000 2.019 226 A HA 0.343 4.665 4.320 0.003 0.000 0.219 226 A C 1.848 179.394 177.584 -0.062 0.000 1.164 226 A CA 1.559 53.572 52.037 -0.040 0.000 0.644 226 A CB -0.098 18.887 19.000 -0.025 0.000 0.805 226 A HN 0.922 nan 8.150 nan 0.000 0.449 227 L N 0.825 122.001 121.223 -0.078 0.000 3.094 227 L HA 0.210 4.552 4.340 0.003 0.000 0.254 227 L C 0.283 177.053 176.870 -0.165 0.000 1.298 227 L CA -0.045 54.710 54.840 -0.143 0.000 1.050 227 L CB -0.073 41.878 42.059 -0.179 0.000 1.420 227 L HN 0.423 nan 8.230 nan 0.000 0.548 228 T N -4.394 110.073 114.554 -0.145 0.000 2.907 228 T HA 0.800 5.152 4.350 0.003 0.000 0.290 228 T C 0.697 175.383 174.700 -0.024 0.000 1.066 228 T CA 0.055 62.052 62.100 -0.172 0.000 1.012 228 T CB 2.601 71.250 68.868 -0.365 0.000 1.184 228 T HN 0.281 nan 8.240 nan 0.000 0.522 229 G N 1.420 110.275 108.800 0.093 0.000 2.591 229 G HA2 -0.308 3.654 3.960 0.003 0.000 0.298 229 G HA3 -0.308 3.654 3.960 0.003 0.000 0.298 229 G C 0.432 175.367 174.900 0.060 0.000 1.195 229 G CA 0.668 45.822 45.100 0.090 0.000 0.989 229 G HN 0.812 nan 8.290 nan 0.000 0.551 230 D N 1.271 121.695 120.400 0.040 0.000 2.371 230 D HA 0.053 4.695 4.640 0.003 0.000 0.221 230 D C 1.901 178.219 176.300 0.031 0.000 0.986 230 D CA 1.077 55.099 54.000 0.036 0.000 0.899 230 D CB 0.028 40.847 40.800 0.031 0.000 0.902 230 D HN 0.543 nan 8.370 nan 0.000 0.530 231 K N 0.102 120.509 120.400 0.011 0.000 2.455 231 K HA 0.351 4.673 4.320 0.003 0.000 0.206 231 K C 0.221 176.772 176.600 -0.081 0.000 1.027 231 K CA -0.310 55.972 56.287 -0.008 0.000 1.113 231 K CB 1.490 33.984 32.500 -0.011 0.000 0.850 231 K HN -0.076 nan 8.250 nan 0.000 0.503 232 A N 1.276 124.058 122.820 -0.064 0.000 2.425 232 A HA 0.266 4.588 4.320 0.003 0.000 0.242 232 A C 0.289 177.707 177.584 -0.278 0.000 1.077 232 A CA -0.127 51.830 52.037 -0.134 0.000 0.781 232 A CB 0.140 19.145 19.000 0.009 0.000 1.020 232 A HN 0.230 nan 8.150 nan 0.000 0.494 233 M N 1.120 120.345 119.600 -0.626 0.000 2.202 233 M HA 0.364 4.845 4.480 0.003 0.000 0.316 233 M C 0.761 176.796 176.300 -0.442 0.000 1.138 233 M CA 0.292 55.042 55.300 -0.917 0.000 1.151 233 M CB 0.996 32.367 32.600 -2.050 0.000 1.422 233 M HN 0.890 nan 8.290 nan 0.000 0.471 234 T N -0.948 113.558 114.554 -0.080 0.000 2.916 234 T HA 0.955 5.307 4.350 0.003 0.000 0.292 234 T C -0.928 173.871 174.700 0.165 0.000 1.064 234 T CA -0.832 61.319 62.100 0.085 0.000 1.011 234 T CB 2.089 71.018 68.868 0.103 0.000 1.152 234 T HN 0.920 nan 8.240 nan 0.000 0.510 235 A N 0.217 123.025 122.820 -0.020 0.000 2.540 235 A HA 0.936 5.258 4.320 0.003 0.000 0.291 235 A C -1.226 176.268 177.584 -0.149 0.000 1.083 235 A CA -0.661 51.299 52.037 -0.128 0.000 0.650 235 A CB 0.704 19.410 19.000 -0.491 0.000 1.292 235 A HN 1.839 nan 8.150 nan 0.000 0.435 236 A N -0.325 122.440 122.820 -0.092 0.000 2.423 236 A HA 0.735 5.056 4.320 0.003 0.000 0.304 236 A C -0.365 177.225 177.584 0.009 0.000 1.104 236 A CA -0.512 51.509 52.037 -0.027 0.000 0.757 236 A CB 1.027 20.035 19.000 0.014 0.000 1.313 236 A HN 1.699 nan 8.150 nan 0.000 0.423 237 V N 1.288 121.233 119.914 0.052 0.000 2.694 237 V HA 0.375 4.497 4.120 0.003 0.000 0.306 237 V C 1.637 177.766 176.094 0.058 0.000 1.054 237 V CA 2.234 64.586 62.300 0.088 0.000 1.161 237 V CB 0.437 32.308 31.823 0.080 0.000 0.916 237 V HN 2.128 nan 8.190 nan 0.000 0.490 238 G N 3.550 112.379 108.800 0.049 0.000 2.241 238 G HA2 -0.249 3.713 3.960 0.003 0.000 0.244 238 G HA3 -0.249 3.713 3.960 0.003 0.000 0.244 238 G C 0.238 175.152 174.900 0.023 0.000 0.998 238 G CA 0.321 45.433 45.100 0.020 0.000 0.621 238 G HN 0.742 nan 8.290 nan 0.000 0.519 239 E N 1.068 121.299 120.200 0.052 0.000 2.331 239 E HA 0.505 4.856 4.350 0.003 0.000 0.272 239 E C 0.112 176.730 176.600 0.031 0.000 1.036 239 E CA -0.433 55.998 56.400 0.052 0.000 0.864 239 E CB 0.347 30.087 29.700 0.066 0.000 1.035 239 E HN 0.323 nan 8.360 nan 0.000 0.408 240 K N 2.629 123.006 120.400 -0.038 0.000 2.234 240 K HA 0.360 4.681 4.320 0.003 0.000 0.277 240 K C -1.181 175.269 176.600 -0.249 0.000 1.038 240 K CA -0.638 55.507 56.287 -0.238 0.000 0.888 240 K CB 1.707 34.092 32.500 -0.193 0.000 1.091 240 K HN 0.194 nan 8.250 nan 0.000 0.467 241 V N 4.199 123.915 119.914 -0.330 0.000 2.540 241 V HA 0.333 4.454 4.120 0.003 0.000 0.302 241 V C -0.912 175.028 176.094 -0.257 0.000 1.035 241 V CA -1.054 61.161 62.300 -0.141 0.000 0.873 241 V CB 1.710 33.642 31.823 0.181 0.000 0.992 241 V HN 0.560 nan 8.190 nan 0.000 0.428 242 L N 5.955 127.043 121.223 -0.225 0.000 2.282 242 L HA 0.649 4.991 4.340 0.003 0.000 0.288 242 L C -0.620 176.238 176.870 -0.020 0.000 1.033 242 L CA 0.178 54.927 54.840 -0.152 0.000 0.807 242 L CB 1.127 42.925 42.059 -0.435 0.000 1.209 242 L HN 0.561 nan 8.230 nan 0.000 0.423 243 I N 6.059 126.694 120.570 0.108 0.000 2.390 243 I HA 0.312 4.484 4.170 0.003 0.000 0.283 243 I C -0.639 175.613 176.117 0.226 0.000 1.016 243 I CA -0.745 60.654 61.300 0.166 0.000 1.151 243 I CB 1.585 39.676 38.000 0.152 0.000 1.293 243 I HN 0.233 nan 8.210 nan 0.000 0.458 244 V N 5.747 125.781 119.914 0.199 0.000 2.498 244 V HA 0.246 4.368 4.120 0.003 0.000 0.279 244 V C -0.386 175.924 176.094 0.360 0.000 1.048 244 V CA -0.324 62.124 62.300 0.246 0.000 0.967 244 V CB 1.131 33.038 31.823 0.140 0.000 0.988 244 V HN 0.638 nan 8.190 nan 0.000 0.473 245 H N 2.583 121.813 119.070 0.268 0.000 2.667 245 H HA 0.668 5.226 4.556 0.003 0.000 0.353 245 H C -0.333 175.116 175.328 0.203 0.000 1.072 245 H CA -0.187 56.000 56.048 0.233 0.000 1.214 245 H CB 1.645 31.565 29.762 0.263 0.000 1.600 245 H HN 0.807 nan 8.280 nan 0.000 0.527 246 S N 4.476 120.390 115.700 0.357 0.000 2.599 246 S HA 0.476 4.947 4.470 0.003 0.000 0.287 246 S C -1.260 173.457 174.600 0.195 0.000 1.105 246 S CA -0.954 57.401 58.200 0.259 0.000 0.899 246 S CB 2.523 65.853 63.200 0.216 0.000 1.100 246 S HN 0.604 nan 8.310 nan 0.000 0.482 247 Q N 0.464 120.327 119.800 0.106 0.000 2.406 247 Q HA 0.485 4.826 4.340 0.003 0.000 0.244 247 Q C 0.039 176.039 176.000 -0.000 0.000 0.884 247 Q CA -0.296 55.534 55.803 0.045 0.000 0.813 247 Q CB 1.639 30.403 28.738 0.044 0.000 1.368 247 Q HN 0.987 nan 8.270 nan 0.000 0.439 248 A N 3.085 125.883 122.820 -0.038 0.000 2.167 248 A HA -0.037 4.285 4.320 0.003 0.000 0.214 248 A C 1.176 178.705 177.584 -0.091 0.000 1.151 248 A CA 1.616 53.605 52.037 -0.080 0.000 0.735 248 A CB 0.133 19.058 19.000 -0.126 0.000 0.802 248 A HN 0.628 nan 8.150 nan 0.000 0.467 249 N N -1.933 116.737 118.700 -0.050 0.000 2.218 249 N HA 0.133 4.875 4.740 0.003 0.000 0.224 249 N C 0.135 175.650 175.510 0.008 0.000 1.248 249 N CA -0.009 53.024 53.050 -0.029 0.000 0.875 249 N CB 0.542 39.021 38.487 -0.013 0.000 1.165 249 N HN 0.345 nan 8.380 nan 0.000 0.485 250 R N 0.189 120.692 120.500 0.005 0.000 2.698 250 R HA 0.282 4.624 4.340 0.003 0.000 0.275 250 R C -1.443 174.840 176.300 -0.029 0.000 1.001 250 R CA -0.632 55.477 56.100 0.015 0.000 0.896 250 R CB 0.940 31.267 30.300 0.046 0.000 1.218 250 R HN -0.004 nan 8.270 nan 0.000 0.462 251 D N 1.158 121.537 120.400 -0.035 0.000 2.419 251 D HA 0.111 4.753 4.640 0.003 0.000 0.236 251 D C -0.163 176.035 176.300 -0.170 0.000 1.165 251 D CA 0.757 54.658 54.000 -0.165 0.000 0.882 251 D CB 1.403 42.190 40.800 -0.022 0.000 1.201 251 D HN 0.448 nan 8.370 nan 0.000 0.443 252 T N -0.553 113.796 114.554 -0.342 0.000 2.816 252 T HA 0.597 4.949 4.350 0.003 0.000 0.299 252 T C -1.531 172.982 174.700 -0.311 0.000 1.230 252 T CA -0.997 60.967 62.100 -0.227 0.000 1.007 252 T CB 1.079 69.862 68.868 -0.142 0.000 1.289 252 T HN 0.527 nan 8.240 nan 0.000 0.508 253 R N 1.874 122.250 120.500 -0.207 0.000 2.734 253 R HA 0.391 4.733 4.340 0.003 0.000 0.268 253 R C -3.267 172.805 176.300 -0.381 0.000 1.785 253 R CA -1.775 54.220 56.100 -0.174 0.000 1.461 253 R CB 0.779 31.115 30.300 0.060 0.000 1.308 253 R HN 0.320 nan 8.270 nan 0.000 0.586 254 P HA 0.029 nan 4.420 nan 0.000 0.268 254 P C -1.042 175.512 177.300 -1.244 0.000 1.205 254 P CA 0.157 62.621 63.100 -1.060 0.000 0.771 254 P CB 0.455 31.432 31.700 -1.205 0.000 0.858 255 H N 2.112 120.610 119.070 -0.953 0.000 2.865 255 H HA 0.554 5.112 4.556 0.003 0.000 0.362 255 H C -1.831 173.316 175.328 -0.302 0.000 1.114 255 H CA -0.897 54.798 56.048 -0.588 0.000 1.208 255 H CB 0.882 30.576 29.762 -0.114 0.000 1.727 255 H HN 0.162 nan 8.280 nan 0.000 0.534 256 L N 4.809 125.649 121.223 -0.638 0.000 2.283 256 L HA 0.680 5.022 4.340 0.003 0.000 0.281 256 L C -0.457 176.100 176.870 -0.522 0.000 1.033 256 L CA -0.353 54.341 54.840 -0.243 0.000 0.848 256 L CB 0.190 42.200 42.059 -0.082 0.000 1.226 256 L HN 0.806 nan 8.230 nan 0.000 0.429 257 A N 3.826 126.516 122.820 -0.215 0.000 2.491 257 A HA 0.503 4.825 4.320 0.003 0.000 0.261 257 A C 1.371 178.984 177.584 0.049 0.000 1.101 257 A CA 0.580 52.624 52.037 0.012 0.000 0.772 257 A CB -0.563 18.579 19.000 0.237 0.000 1.043 257 A HN 1.756 nan 8.150 nan 0.000 0.501 258 G N 1.422 110.213 108.800 -0.016 0.000 2.213 258 G HA2 0.057 4.019 3.960 0.003 0.000 0.236 258 G HA3 0.057 4.019 3.960 0.003 0.000 0.236 258 G C 0.797 175.743 174.900 0.077 0.000 0.991 258 G CA 0.412 45.487 45.100 -0.041 0.000 0.629 258 G HN 1.934 nan 8.290 nan 0.000 0.517 259 G N -1.419 107.329 108.800 -0.086 0.000 3.262 259 G HA2 0.786 4.748 3.960 0.003 0.000 0.229 259 G HA3 0.786 4.748 3.960 0.003 0.000 0.229 259 G C -0.864 173.465 174.900 -0.953 0.000 1.280 259 G CA -0.153 44.694 45.100 -0.422 0.000 0.951 259 G HN 0.654 nan 8.290 nan 0.000 0.589 260 H N -2.665 115.904 119.070 -0.836 0.000 2.948 260 H HA 0.541 5.099 4.556 0.003 0.000 0.315 260 H C -0.132 174.939 175.328 -0.429 0.000 1.360 260 H CA -0.188 55.651 56.048 -0.348 0.000 1.125 260 H CB 1.649 31.336 29.762 -0.124 0.000 1.844 260 H HN 0.805 nan 8.280 nan 0.000 0.529 261 G N 0.242 109.003 108.800 -0.065 0.000 2.504 261 G HA2 0.155 4.117 3.960 0.003 0.000 0.326 261 G HA3 0.155 4.117 3.960 0.003 0.000 0.326 261 G C -0.214 174.554 174.900 -0.219 0.000 1.073 261 G CA -0.376 44.473 45.100 -0.420 0.000 1.030 261 G HN 0.574 nan 8.290 nan 0.000 0.448 262 D N 1.165 121.532 120.400 -0.054 0.000 2.117 262 D HA -0.059 4.583 4.640 0.003 0.000 0.197 262 D C -0.122 175.743 176.300 -0.725 0.000 0.987 262 D CA 1.599 55.437 54.000 -0.270 0.000 0.829 262 D CB 0.107 40.844 40.800 -0.104 0.000 0.961 262 D HN 0.508 nan 8.370 nan 0.000 0.460 263 Y N -1.036 119.145 120.300 -0.198 0.000 2.386 263 Y HA 0.467 5.018 4.550 0.003 0.000 0.334 263 Y C -0.525 175.032 175.900 -0.571 0.000 1.002 263 Y CA -0.923 56.899 58.100 -0.462 0.000 1.068 263 Y CB 2.339 40.407 38.460 -0.652 0.000 1.203 263 Y HN -0.426 nan 8.280 nan 0.000 0.443 264 V N 2.670 122.276 119.914 -0.513 0.000 2.482 264 V HA 0.217 4.339 4.120 0.003 0.000 0.295 264 V C -1.052 174.834 176.094 -0.345 0.000 1.026 264 V CA -1.122 60.897 62.300 -0.468 0.000 0.856 264 V CB 1.585 33.035 31.823 -0.621 0.000 1.001 264 V HN 0.776 nan 8.190 nan 0.000 0.424 265 W N 4.135 125.437 121.300 0.004 0.000 2.247 265 W HA 0.332 4.993 4.660 0.003 0.000 0.394 265 W C 1.123 177.641 176.519 -0.001 0.000 0.939 265 W CA -0.221 57.149 57.345 0.041 0.000 1.548 265 W CB 0.727 30.257 29.460 0.116 0.000 1.610 265 W HN 0.834 nan 8.180 nan 0.000 0.336 266 A N 1.925 124.823 122.820 0.130 0.000 1.972 266 A HA -0.211 4.111 4.320 0.003 0.000 0.219 266 A C 2.106 179.774 177.584 0.140 0.000 1.169 266 A CA 2.341 54.471 52.037 0.155 0.000 0.635 266 A CB -0.595 18.506 19.000 0.169 0.000 0.810 266 A HN 0.487 nan 8.150 nan 0.000 0.446 267 T N -4.549 110.070 114.554 0.108 0.000 3.088 267 T HA 0.362 4.714 4.350 0.003 0.000 0.259 267 T C 1.481 176.152 174.700 -0.048 0.000 1.122 267 T CA 1.139 63.266 62.100 0.045 0.000 1.095 267 T CB -0.093 68.797 68.868 0.037 0.000 0.930 267 T HN 1.709 nan 8.240 nan 0.000 0.508 268 G N 1.409 110.194 108.800 -0.026 0.000 2.179 268 G HA2 -0.213 3.748 3.960 0.003 0.000 0.260 268 G HA3 -0.213 3.748 3.960 0.003 0.000 0.260 268 G C -0.081 174.487 174.900 -0.552 0.000 0.977 268 G CA 0.095 45.064 45.100 -0.219 0.000 0.641 268 G HN 0.607 nan 8.290 nan 0.000 0.533 269 K N 0.115 120.305 120.400 -0.350 0.000 2.265 269 K HA 0.549 4.871 4.320 0.003 0.000 0.267 269 K C 0.785 177.270 176.600 -0.191 0.000 0.994 269 K CA -1.140 54.896 56.287 -0.418 0.000 0.860 269 K CB 0.718 33.092 32.500 -0.210 0.000 1.099 269 K HN 0.150 nan 8.250 nan 0.000 0.448 270 F N 0.673 120.537 119.950 -0.144 0.000 2.451 270 F HA -0.127 4.402 4.527 0.004 0.000 0.299 270 F C 1.433 177.272 175.800 0.065 0.000 1.101 270 F CA 0.351 58.248 58.000 -0.171 0.000 1.436 270 F CB 0.113 38.934 39.000 -0.298 0.000 1.074 270 F HN 0.430 nan 8.300 nan 0.000 0.553 271 N N -0.445 118.380 118.700 0.208 0.000 2.412 271 N HA -0.006 4.735 4.740 0.003 0.000 0.184 271 N C 0.093 175.703 175.510 0.167 0.000 1.101 271 N CA 0.516 53.670 53.050 0.172 0.000 0.881 271 N CB -0.052 38.507 38.487 0.119 0.000 0.969 271 N HN -0.006 nan 8.380 nan 0.000 0.459 272 T N 3.144 117.816 114.554 0.195 0.000 2.733 272 T HA 0.303 4.655 4.350 0.003 0.000 0.294 272 T C -2.499 172.351 174.700 0.250 0.000 0.956 272 T CA -1.308 60.896 62.100 0.173 0.000 0.987 272 T CB 1.794 70.744 68.868 0.137 0.000 0.920 272 T HN -0.035 nan 8.240 nan 0.000 0.470 273 P HA 0.123 nan 4.420 nan 0.000 0.264 273 P C -2.312 175.002 177.300 0.022 0.000 1.183 273 P CA -1.068 62.108 63.100 0.126 0.000 0.763 273 P CB -0.285 31.454 31.700 0.066 0.000 0.807 274 P HA 0.103 nan 4.420 nan 0.000 0.271 274 P C -0.535 176.615 177.300 -0.251 0.000 1.218 274 P CA 0.071 62.880 63.100 -0.484 0.000 0.780 274 P CB 0.753 31.749 31.700 -1.173 0.000 0.901 275 D N 0.311 120.581 120.400 -0.217 0.000 2.344 275 D HA 0.275 4.917 4.640 0.003 0.000 0.244 275 D C 0.203 176.375 176.300 -0.214 0.000 1.134 275 D CA 0.051 53.964 54.000 -0.146 0.000 0.930 275 D CB 1.018 41.767 40.800 -0.085 0.000 1.175 275 D HN 0.206 nan 8.370 nan 0.000 0.437 276 V N -2.521 117.281 119.914 -0.187 0.000 3.001 276 V HA 0.440 4.562 4.120 0.003 0.000 0.314 276 V C -0.440 175.525 176.094 -0.215 0.000 1.099 276 V CA -0.969 61.164 62.300 -0.277 0.000 0.989 276 V CB 2.047 33.692 31.823 -0.296 0.000 1.040 276 V HN 0.503 nan 8.190 nan 0.000 0.434 277 D N 0.238 120.481 120.400 -0.261 0.000 2.772 277 D HA -0.141 4.501 4.640 0.003 0.000 0.233 277 D C 0.239 176.499 176.300 -0.066 0.000 1.143 277 D CA 1.062 54.946 54.000 -0.195 0.000 0.700 277 D CB -0.648 40.035 40.800 -0.195 0.000 1.076 277 D HN 0.804 nan 8.370 nan 0.000 0.430 278 Q N 0.094 119.882 119.800 -0.021 0.000 2.352 278 Q HA 0.100 4.442 4.340 0.003 0.000 0.260 278 Q C 1.772 177.981 176.000 0.348 0.000 0.976 278 Q CA 0.319 56.206 55.803 0.140 0.000 0.881 278 Q CB 0.915 29.724 28.738 0.118 0.000 1.235 278 Q HN 0.606 nan 8.270 nan 0.000 0.419 279 E N 0.834 121.244 120.200 0.351 0.000 2.079 279 E HA 0.046 4.398 4.350 0.003 0.000 0.191 279 E C -0.302 176.561 176.600 0.438 0.000 0.961 279 E CA 0.510 57.136 56.400 0.378 0.000 0.823 279 E CB 0.406 30.241 29.700 0.225 0.000 0.789 279 E HN 0.361 nan 8.360 nan 0.000 0.459 280 T N 1.249 115.987 114.554 0.306 0.000 3.011 280 T HA 0.362 4.713 4.350 0.003 0.000 0.303 280 T C -1.463 173.381 174.700 0.240 0.000 0.997 280 T CA -0.864 61.295 62.100 0.099 0.000 1.007 280 T CB 0.716 69.523 68.868 -0.102 0.000 1.017 280 T HN 0.352 nan 8.240 nan 0.000 0.443 281 W N 2.415 123.761 121.300 0.076 0.000 2.481 281 W HA 0.867 5.528 4.660 0.003 0.000 0.369 281 W C -1.083 175.521 176.519 0.141 0.000 1.235 281 W CA -1.433 55.967 57.345 0.092 0.000 1.344 281 W CB 0.584 30.086 29.460 0.070 0.000 1.360 281 W HN 0.505 nan 8.180 nan 0.000 0.658 282 F N 2.094 122.165 119.950 0.201 0.000 2.518 282 F HA 0.613 5.142 4.527 0.003 0.000 0.323 282 F C -1.087 174.774 175.800 0.102 0.000 1.129 282 F CA -1.656 56.388 58.000 0.073 0.000 0.920 282 F CB 0.930 39.960 39.000 0.051 0.000 1.160 282 F HN 0.248 nan 8.300 nan 0.000 0.440 283 I N 8.465 128.699 120.570 -0.560 0.000 2.410 283 I HA 0.344 4.516 4.170 0.003 0.000 0.286 283 I C -2.315 173.413 176.117 -0.649 0.000 1.009 283 I CA -2.124 58.952 61.300 -0.374 0.000 1.111 283 I CB 1.940 39.843 38.000 -0.162 0.000 1.262 283 I HN 0.377 nan 8.210 nan 0.000 0.443 284 P HA 0.092 nan 4.420 nan 0.000 0.274 284 P C 0.180 177.410 177.300 -0.117 0.000 1.231 284 P CA -0.086 62.866 63.100 -0.246 0.000 0.790 284 P CB 0.771 32.489 31.700 0.031 0.000 0.951 285 G N 0.441 109.202 108.800 -0.065 0.000 2.353 285 G HA2 0.303 4.265 3.960 0.003 0.000 0.239 285 G HA3 0.303 4.265 3.960 0.003 0.000 0.239 285 G C 0.999 175.915 174.900 0.027 0.000 1.295 285 G CA 0.330 45.419 45.100 -0.017 0.000 0.884 285 G HN 0.895 nan 8.290 nan 0.000 0.537 286 G N -0.279 108.548 108.800 0.046 0.000 2.144 286 G HA2 0.292 4.254 3.960 0.003 0.000 0.218 286 G HA3 0.292 4.254 3.960 0.003 0.000 0.218 286 G C 0.298 175.330 174.900 0.220 0.000 0.988 286 G CA 0.653 45.845 45.100 0.153 0.000 0.659 286 G HN 2.104 nan 8.290 nan 0.000 0.522 287 A N -1.236 121.649 122.820 0.108 0.000 2.593 287 A HA 1.114 5.436 4.320 0.003 0.000 0.290 287 A C -0.153 177.464 177.584 0.055 0.000 1.126 287 A CA 0.211 52.308 52.037 0.099 0.000 0.695 287 A CB 1.193 20.226 19.000 0.054 0.000 1.290 287 A HN 2.087 nan 8.150 nan 0.000 0.414 288 A N -0.597 122.238 122.820 0.025 0.000 2.380 288 A HA 0.938 5.260 4.320 0.003 0.000 0.315 288 A C 0.103 177.701 177.584 0.023 0.000 1.101 288 A CA -0.097 51.966 52.037 0.044 0.000 0.771 288 A CB 1.567 20.571 19.000 0.007 0.000 1.287 288 A HN 2.212 nan 8.150 nan 0.000 0.436 289 G N -1.093 107.780 108.800 0.122 0.000 2.658 289 G HA2 0.821 4.783 3.960 0.003 0.000 0.292 289 G HA3 0.821 4.783 3.960 0.003 0.000 0.292 289 G C -0.904 174.136 174.900 0.233 0.000 1.320 289 G CA -0.064 45.132 45.100 0.160 0.000 0.933 289 G HN 1.787 nan 8.290 nan 0.000 0.476 290 A N -0.931 122.058 122.820 0.283 0.000 2.455 290 A HA 0.928 5.250 4.320 0.003 0.000 0.300 290 A C -0.435 177.361 177.584 0.355 0.000 1.040 290 A CA -0.027 52.222 52.037 0.354 0.000 0.697 290 A CB 1.645 20.878 19.000 0.389 0.000 1.265 290 A HN 2.146 nan 8.150 nan 0.000 0.407 291 A N 1.188 124.154 122.820 0.243 0.000 2.371 291 A HA 0.786 5.108 4.320 0.003 0.000 0.311 291 A C -1.373 176.343 177.584 0.221 0.000 1.068 291 A CA -0.394 51.646 52.037 0.005 0.000 0.744 291 A CB 0.855 19.615 19.000 -0.399 0.000 1.239 291 A HN 1.472 nan 8.150 nan 0.000 0.435 292 F N 2.526 122.523 119.950 0.079 0.000 2.444 292 F HA 0.693 5.222 4.527 0.003 0.000 0.342 292 F C -1.263 174.626 175.800 0.149 0.000 1.121 292 F CA -0.666 57.444 58.000 0.183 0.000 0.997 292 F CB 1.346 40.535 39.000 0.315 0.000 1.130 292 F HN 0.600 nan 8.300 nan 0.000 0.454 293 Y N 3.500 123.689 120.300 -0.185 0.000 2.504 293 Y HA 0.496 5.048 4.550 0.004 0.000 0.344 293 Y C -1.095 174.596 175.900 -0.348 0.000 1.023 293 Y CA -1.058 56.898 58.100 -0.240 0.000 1.020 293 Y CB 2.074 40.253 38.460 -0.468 0.000 1.282 293 Y HN 0.524 nan 8.280 nan 0.000 0.454 294 T N 6.970 121.039 114.554 -0.809 0.000 2.756 294 T HA 0.383 4.735 4.350 0.003 0.000 0.290 294 T C -0.721 173.348 174.700 -1.052 0.000 0.985 294 T CA -0.259 61.472 62.100 -0.614 0.000 0.955 294 T CB -0.329 68.394 68.868 -0.243 0.000 0.930 294 T HN 0.361 nan 8.240 nan 0.000 0.451 295 F N 2.400 121.989 119.950 -0.602 0.000 2.529 295 F HA 0.133 4.662 4.527 0.003 0.000 0.365 295 F C 1.793 177.454 175.800 -0.231 0.000 1.102 295 F CA 0.226 57.977 58.000 -0.416 0.000 1.271 295 F CB 0.773 39.654 39.000 -0.199 0.000 1.120 295 F HN 0.600 nan 8.300 nan 0.000 0.579 296 Q N 1.031 120.854 119.800 0.037 0.000 2.245 296 Q HA 0.172 4.514 4.340 0.003 0.000 0.236 296 Q C -0.322 175.708 176.000 0.050 0.000 0.842 296 Q CA 0.094 55.910 55.803 0.022 0.000 0.945 296 Q CB 0.996 29.719 28.738 -0.025 0.000 1.122 296 Q HN 0.570 nan 8.270 nan 0.000 0.506 297 Q N 0.866 120.789 119.800 0.204 0.000 2.359 297 Q HA 0.426 4.768 4.340 0.003 0.000 0.274 297 Q C -2.618 173.604 176.000 0.370 0.000 1.074 297 Q CA -1.867 54.015 55.803 0.132 0.000 0.810 297 Q CB 2.721 31.436 28.738 -0.039 0.000 1.342 297 Q HN -0.021 nan 8.270 nan 0.000 0.427 298 P HA 0.538 nan 4.420 nan 0.000 0.279 298 P C -0.020 177.513 177.300 0.389 0.000 1.276 298 P CA 0.229 63.533 63.100 0.340 0.000 0.801 298 P CB 1.177 33.041 31.700 0.272 0.000 1.127 299 G N -0.638 108.339 108.800 0.294 0.000 2.384 299 G HA2 -0.071 3.890 3.960 0.003 0.000 0.668 299 G HA3 -0.071 3.890 3.960 0.003 0.000 0.668 299 G C -1.432 173.606 174.900 0.229 0.000 1.280 299 G CA -0.521 44.702 45.100 0.205 0.000 0.992 299 G HN 0.673 nan 8.290 nan 0.000 0.512 300 I N 0.198 120.829 120.570 0.102 0.000 2.396 300 I HA 0.691 4.863 4.170 0.003 0.000 0.292 300 I C -0.622 175.551 176.117 0.092 0.000 0.999 300 I CA -0.919 60.449 61.300 0.114 0.000 1.310 300 I CB 0.544 38.511 38.000 -0.054 0.000 1.404 300 I HN 0.488 nan 8.210 nan 0.000 0.496 301 Y N 5.604 126.003 120.300 0.165 0.000 2.446 301 Y HA 0.661 5.213 4.550 0.003 0.000 0.345 301 Y C 0.237 176.312 175.900 0.291 0.000 0.984 301 Y CA -0.858 57.385 58.100 0.238 0.000 1.058 301 Y CB 1.942 40.608 38.460 0.343 0.000 1.220 301 Y HN 0.562 nan 8.280 nan 0.000 0.455 302 A N 2.794 125.865 122.820 0.419 0.000 2.290 302 A HA 0.536 4.858 4.320 0.003 0.000 0.310 302 A C -1.909 175.961 177.584 0.475 0.000 1.202 302 A CA -0.491 51.839 52.037 0.489 0.000 0.837 302 A CB 0.103 19.361 19.000 0.430 0.000 1.139 302 A HN 0.692 nan 8.150 nan 0.000 0.509 303 Y N 3.388 123.902 120.300 0.358 0.000 2.328 303 Y HA 0.525 5.077 4.550 0.003 0.000 0.333 303 Y C -0.337 175.715 175.900 0.253 0.000 0.958 303 Y CA -0.651 57.610 58.100 0.268 0.000 1.167 303 Y CB 1.449 40.113 38.460 0.340 0.000 1.151 303 Y HN 0.861 nan 8.280 nan 0.000 0.470 304 V N 3.013 122.802 119.914 -0.207 0.000 3.160 304 V HA 0.573 4.695 4.120 0.003 0.000 0.310 304 V C -1.107 174.881 176.094 -0.176 0.000 1.181 304 V CA -1.214 61.027 62.300 -0.099 0.000 1.047 304 V CB 1.999 33.710 31.823 -0.187 0.000 1.068 304 V HN 0.803 nan 8.190 nan 0.000 0.441 305 N N 1.121 119.776 118.700 -0.074 0.000 2.430 305 N HA 0.152 4.894 4.740 0.003 0.000 0.265 305 N C 0.371 175.806 175.510 -0.124 0.000 1.100 305 N CA 0.035 53.028 53.050 -0.096 0.000 0.961 305 N CB 0.421 38.855 38.487 -0.088 0.000 1.075 305 N HN 0.952 nan 8.380 nan 0.000 0.478 306 H N 2.969 121.949 119.070 -0.150 0.000 2.572 306 H HA 0.009 4.567 4.556 0.003 0.000 0.278 306 H C -0.282 175.003 175.328 -0.071 0.000 1.050 306 H CA 0.188 56.168 56.048 -0.112 0.000 1.168 306 H CB -0.057 29.609 29.762 -0.159 0.000 1.316 306 H HN 0.531 nan 8.280 nan 0.000 0.610 307 N N 1.355 120.063 118.700 0.013 0.000 2.469 307 N HA -0.007 4.735 4.740 0.003 0.000 0.239 307 N C 0.998 176.476 175.510 -0.052 0.000 1.053 307 N CA -0.227 52.832 53.050 0.015 0.000 0.937 307 N CB 0.452 38.939 38.487 -0.000 0.000 1.163 307 N HN 0.295 nan 8.380 nan 0.000 0.509 308 L N 3.593 124.793 121.223 -0.039 0.000 2.353 308 L HA -0.082 4.259 4.340 0.003 0.000 0.220 308 L C 1.878 178.775 176.870 0.045 0.000 1.133 308 L CA 0.714 55.549 54.840 -0.009 0.000 0.798 308 L CB -0.122 41.968 42.059 0.053 0.000 0.922 308 L HN 0.578 nan 8.230 nan 0.000 0.445 309 I N -0.381 120.193 120.570 0.006 0.000 2.233 309 I HA -0.210 3.962 4.170 0.003 0.000 0.243 309 I C 2.373 178.454 176.117 -0.059 0.000 1.093 309 I CA 1.152 62.451 61.300 -0.001 0.000 1.380 309 I CB -0.223 37.772 38.000 -0.008 0.000 1.067 309 I HN 0.234 nan 8.210 nan 0.000 0.413 310 E N 1.134 121.278 120.200 -0.094 0.000 2.110 310 E HA -0.210 4.142 4.350 0.003 0.000 0.193 310 E C 2.316 178.763 176.600 -0.254 0.000 0.988 310 E CA 1.321 57.630 56.400 -0.151 0.000 0.804 310 E CB -0.164 29.455 29.700 -0.134 0.000 0.745 310 E HN 0.523 nan 8.360 nan 0.000 0.458 311 A N 0.544 123.171 122.820 -0.321 0.000 1.854 311 A HA -0.089 4.233 4.320 0.003 0.000 0.214 311 A C 1.724 178.891 177.584 -0.696 0.000 1.192 311 A CA 1.066 52.743 52.037 -0.600 0.000 0.611 311 A CB -0.474 18.046 19.000 -0.800 0.000 0.832 311 A HN 0.194 nan 8.150 nan 0.000 0.442 312 F N -1.033 118.849 119.950 -0.115 0.000 2.746 312 F HA 0.181 4.710 4.527 0.003 0.000 0.297 312 F C 2.258 178.010 175.800 -0.080 0.000 1.113 312 F CA 0.377 58.325 58.000 -0.086 0.000 1.367 312 F CB 0.488 39.448 39.000 -0.066 0.000 1.111 312 F HN 0.125 nan 8.300 nan 0.000 0.590 313 E N -0.430 119.785 120.200 0.025 0.000 2.290 313 E HA 0.124 4.476 4.350 0.003 0.000 0.199 313 E C 1.729 178.281 176.600 -0.080 0.000 0.912 313 E CA 0.513 56.907 56.400 -0.011 0.000 0.924 313 E CB 0.183 29.875 29.700 -0.013 0.000 0.901 313 E HN 0.250 nan 8.360 nan 0.000 0.487 314 L N -0.709 120.439 121.223 -0.126 0.000 2.554 314 L HA 0.271 4.613 4.340 0.003 0.000 0.225 314 L C 1.426 178.190 176.870 -0.177 0.000 1.104 314 L CA 1.113 55.854 54.840 -0.165 0.000 0.866 314 L CB 0.379 42.342 42.059 -0.159 0.000 1.047 314 L HN 0.282 nan 8.230 nan 0.000 0.468 315 G N -1.273 107.392 108.800 -0.224 0.000 2.205 315 G HA2 -0.146 3.815 3.960 0.003 0.000 0.180 315 G HA3 -0.146 3.815 3.960 0.003 0.000 0.180 315 G C 0.620 175.233 174.900 -0.479 0.000 1.004 315 G CA -0.081 44.860 45.100 -0.265 0.000 0.670 315 G HN 0.456 nan 8.290 nan 0.000 0.496 316 A N 0.248 122.696 122.820 -0.620 0.000 3.091 316 A HA 0.848 5.170 4.320 0.003 0.000 0.264 316 A C 0.677 177.704 177.584 -0.928 0.000 1.673 316 A CA 1.137 52.510 52.037 -1.107 0.000 1.362 316 A CB -0.624 17.884 19.000 -0.821 0.000 1.137 316 A HN 2.021 nan 8.150 nan 0.000 0.617 317 A N 0.436 122.868 122.820 -0.648 0.000 2.427 317 A HA 0.836 5.158 4.320 0.003 0.000 0.298 317 A C -0.184 177.434 177.584 0.056 0.000 1.036 317 A CA 0.187 52.083 52.037 -0.235 0.000 0.701 317 A CB 1.128 19.831 19.000 -0.496 0.000 1.250 317 A HN 1.683 nan 8.150 nan 0.000 0.412 318 A N 1.673 124.670 122.820 0.296 0.000 2.437 318 A HA 0.931 5.253 4.320 0.003 0.000 0.292 318 A C -0.699 176.996 177.584 0.184 0.000 1.173 318 A CA -0.549 51.581 52.037 0.156 0.000 0.785 318 A CB 1.014 20.130 19.000 0.193 0.000 1.351 318 A HN 0.974 nan 8.150 nan 0.000 0.431 319 H N -1.525 117.581 119.070 0.061 0.000 2.821 319 H HA 0.606 5.164 4.556 0.003 0.000 0.373 319 H C -1.826 173.464 175.328 -0.064 0.000 1.165 319 H CA -0.425 55.692 56.048 0.114 0.000 1.154 319 H CB 2.073 31.892 29.762 0.094 0.000 1.765 319 H HN 0.500 nan 8.280 nan 0.000 0.549 320 F N 1.545 121.630 119.950 0.224 0.000 2.520 320 F HA 0.278 4.807 4.527 0.003 0.000 0.322 320 F C -0.115 175.742 175.800 0.094 0.000 1.103 320 F CA -0.792 57.237 58.000 0.048 0.000 0.926 320 F CB 1.757 40.750 39.000 -0.012 0.000 1.154 320 F HN 0.168 nan 8.300 nan 0.000 0.453 321 K N 4.216 124.707 120.400 0.153 0.000 2.339 321 K HA 0.562 4.884 4.320 0.003 0.000 0.264 321 K C -1.798 174.847 176.600 0.074 0.000 0.986 321 K CA -0.328 56.036 56.287 0.129 0.000 0.866 321 K CB 1.234 33.781 32.500 0.078 0.000 1.103 321 K HN 0.467 nan 8.250 nan 0.000 0.441 322 V N 3.931 123.906 119.914 0.102 0.000 2.448 322 V HA 0.362 4.484 4.120 0.003 0.000 0.295 322 V C 0.409 176.550 176.094 0.078 0.000 1.025 322 V CA -0.822 61.478 62.300 0.001 0.000 0.859 322 V CB 1.565 33.345 31.823 -0.072 0.000 0.988 322 V HN 0.897 nan 8.190 nan 0.000 0.431 323 T N 1.283 115.862 114.554 0.043 0.000 2.902 323 T HA 0.902 5.254 4.350 0.003 0.000 0.280 323 T C 0.284 175.033 174.700 0.082 0.000 0.992 323 T CA 0.164 62.305 62.100 0.069 0.000 1.015 323 T CB 1.734 70.633 68.868 0.051 0.000 1.044 323 T HN 1.784 nan 8.240 nan 0.000 0.520 324 G N 0.112 108.968 108.800 0.093 0.000 2.331 324 G HA2 0.143 4.105 3.960 0.003 0.000 0.402 324 G HA3 0.143 4.105 3.960 0.003 0.000 0.402 324 G C -1.304 173.672 174.900 0.126 0.000 1.275 324 G CA -0.663 44.495 45.100 0.096 0.000 1.003 324 G HN 1.013 nan 8.290 nan 0.000 0.500 325 E N 0.093 120.361 120.200 0.113 0.000 2.227 325 E HA 0.322 4.674 4.350 0.003 0.000 0.282 325 E C -0.017 176.684 176.600 0.168 0.000 1.015 325 E CA -0.893 55.589 56.400 0.136 0.000 0.823 325 E CB 0.677 30.432 29.700 0.091 0.000 1.081 325 E HN 0.569 nan 8.360 nan 0.000 0.396 326 W N 5.522 126.855 121.300 0.054 0.000 2.210 326 W HA 0.067 4.729 4.660 0.002 0.000 0.330 326 W C -0.538 176.013 176.519 0.054 0.000 1.334 326 W CA -0.217 57.163 57.345 0.058 0.000 1.227 326 W CB 0.794 30.281 29.460 0.045 0.000 1.178 326 W HN 0.513 nan 8.180 nan 0.000 0.560 327 N N 4.704 122.960 118.700 -0.739 0.000 2.546 327 N HA 0.016 4.758 4.740 0.003 0.000 0.238 327 N C 0.368 175.594 175.510 -0.473 0.000 0.984 327 N CA -0.001 52.782 53.050 -0.446 0.000 0.935 327 N CB 0.480 38.756 38.487 -0.353 0.000 1.122 327 N HN 0.404 nan 8.380 nan 0.000 0.510 328 D N 1.427 121.791 120.400 -0.061 0.000 2.312 328 D HA -0.142 4.500 4.640 0.003 0.000 0.211 328 D C 0.750 177.084 176.300 0.057 0.000 0.964 328 D CA 0.640 54.722 54.000 0.137 0.000 0.877 328 D CB 0.495 41.433 40.800 0.231 0.000 0.924 328 D HN 0.615 nan 8.370 nan 0.000 0.515 329 D N 0.915 121.310 120.400 -0.008 0.000 2.097 329 D HA -0.089 4.553 4.640 0.003 0.000 0.197 329 D C 2.313 178.603 176.300 -0.017 0.000 0.984 329 D CA 0.637 54.634 54.000 -0.004 0.000 0.826 329 D CB -0.116 40.675 40.800 -0.016 0.000 0.973 329 D HN 0.155 nan 8.370 nan 0.000 0.460 330 L N -1.068 120.110 121.223 -0.074 0.000 2.093 330 L HA 0.041 4.383 4.340 0.003 0.000 0.208 330 L C 1.316 178.173 176.870 -0.021 0.000 1.085 330 L CA 0.552 55.351 54.840 -0.069 0.000 0.755 330 L CB -0.105 41.873 42.059 -0.135 0.000 0.904 330 L HN 0.177 nan 8.230 nan 0.000 0.435 331 M N -1.446 118.150 119.600 -0.007 0.000 2.365 331 M HA 0.332 4.814 4.480 0.003 0.000 0.288 331 M C -1.467 175.054 176.300 0.368 0.000 1.152 331 M CA -0.155 55.244 55.300 0.166 0.000 0.948 331 M CB 2.434 35.171 32.600 0.229 0.000 1.729 331 M HN -0.236 nan 8.290 nan 0.000 0.487 332 T N 1.333 116.060 114.554 0.290 0.000 2.942 332 T HA 0.375 4.727 4.350 0.003 0.000 0.327 332 T C -1.633 173.154 174.700 0.145 0.000 1.360 332 T CA -0.383 61.882 62.100 0.275 0.000 1.055 332 T CB 1.889 70.887 68.868 0.215 0.000 1.261 332 T HN 0.665 nan 8.240 nan 0.000 0.485 333 S N 3.052 118.801 115.700 0.081 0.000 2.411 333 S HA 0.304 4.776 4.470 0.003 0.000 0.304 333 S C 1.413 176.031 174.600 0.029 0.000 1.098 333 S CA -0.624 57.594 58.200 0.030 0.000 1.068 333 S CB -0.127 63.059 63.200 -0.025 0.000 1.032 333 S HN 0.546 nan 8.310 nan 0.000 0.511 334 V N 5.035 124.971 119.914 0.036 0.000 2.515 334 V HA 0.065 4.187 4.120 0.003 0.000 0.250 334 V C 0.593 176.697 176.094 0.016 0.000 1.058 334 V CA 1.080 63.398 62.300 0.030 0.000 1.064 334 V CB -0.392 31.450 31.823 0.032 0.000 0.675 334 V HN 0.725 nan 8.190 nan 0.000 0.461 335 L N 0.119 121.348 121.223 0.010 0.000 2.504 335 L HA 0.753 5.095 4.340 0.003 0.000 0.265 335 L C -0.080 176.788 176.870 -0.005 0.000 0.975 335 L CA -0.540 54.301 54.840 0.002 0.000 0.864 335 L CB 0.941 43.003 42.059 0.004 0.000 1.212 335 L HN 0.016 nan 8.230 nan 0.000 0.416 336 A N 5.537 128.349 122.820 -0.013 0.000 2.406 336 A HA 0.598 4.920 4.320 0.003 0.000 0.243 336 A C -2.198 175.375 177.584 -0.018 0.000 1.082 336 A CA -0.854 51.169 52.037 -0.023 0.000 0.786 336 A CB -0.735 18.246 19.000 -0.032 0.000 1.029 336 A HN 0.675 nan 8.150 nan 0.000 0.495 337 P HA 0.094 nan 4.420 nan 0.000 0.258 337 P C -0.475 176.815 177.300 -0.016 0.000 1.172 337 P CA 0.994 64.083 63.100 -0.018 0.000 0.762 337 P CB 0.272 31.958 31.700 -0.023 0.000 0.764 338 S N 1.392 117.084 115.700 -0.013 0.000 2.547 338 S HA 0.674 5.146 4.470 0.003 0.000 0.270 338 S C 0.195 174.790 174.600 -0.009 0.000 1.150 338 S CA -0.725 57.468 58.200 -0.011 0.000 0.850 338 S CB 1.056 64.250 63.200 -0.010 0.000 1.118 338 S HN 0.510 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 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925