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 1et8_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 PNLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSGTIE 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 0.000 177.598 177.584 0.023 0.000 1.274 4 A CA 0.000 52.072 52.037 0.058 0.000 0.836 4 A CB 0.000 19.056 19.000 0.093 0.000 0.831 5 T N -0.463 114.091 114.554 -0.000 0.000 2.847 5 T HA 0.623 3.692 4.350 -2.134 0.000 0.279 5 T C 1.512 176.186 174.700 -0.044 0.000 0.984 5 T CA 0.345 62.436 62.100 -0.016 0.000 0.988 5 T CB 1.281 70.141 68.868 -0.014 0.000 1.040 5 T HN 2.035 nan 8.240 nan 0.000 0.528 6 A N 0.983 123.776 122.820 -0.045 0.000 1.908 6 A HA 0.133 3.173 4.320 -2.134 0.000 0.218 6 A C 2.657 180.198 177.584 -0.071 0.000 1.181 6 A CA 2.005 54.003 52.037 -0.066 0.000 0.627 6 A CB -1.611 17.360 19.000 -0.048 0.000 0.818 6 A HN 1.255 nan 8.150 nan 0.000 0.445 7 A N -0.364 122.426 122.820 -0.050 0.000 1.902 7 A HA -0.189 2.851 4.320 -2.134 0.000 0.217 7 A C 1.938 179.491 177.584 -0.052 0.000 1.181 7 A CA 1.735 53.744 52.037 -0.046 0.000 0.623 7 A CB -0.571 18.410 19.000 -0.031 0.000 0.818 7 A HN 0.640 nan 8.150 nan 0.000 0.443 8 E N -0.376 119.796 120.200 -0.047 0.000 2.077 8 E HA -0.159 2.911 4.350 -2.134 0.000 0.193 8 E C 1.880 178.435 176.600 -0.075 0.000 0.989 8 E CA 1.329 57.703 56.400 -0.043 0.000 0.800 8 E CB -0.288 29.399 29.700 -0.021 0.000 0.746 8 E HN 0.707 nan 8.360 nan 0.000 0.452 9 I N 0.865 121.357 120.570 -0.130 0.000 2.315 9 I HA -0.224 2.666 4.170 -2.134 0.000 0.248 9 I C 2.416 178.418 176.117 -0.191 0.000 1.117 9 I CA 0.772 61.925 61.300 -0.246 0.000 1.404 9 I CB -0.235 37.511 38.000 -0.423 0.000 1.071 9 I HN 0.076 nan 8.210 nan 0.000 0.419 10 A N 0.558 123.298 122.820 -0.134 0.000 2.067 10 A HA 0.053 3.092 4.320 -2.134 0.000 0.219 10 A C 2.337 179.875 177.584 -0.077 0.000 1.158 10 A CA 1.447 53.423 52.037 -0.102 0.000 0.661 10 A CB -0.449 18.504 19.000 -0.078 0.000 0.801 10 A HN 0.419 nan 8.150 nan 0.000 0.452 11 A N -0.794 121.986 122.820 -0.067 0.000 2.238 11 A HA 0.458 3.498 4.320 -2.134 0.000 0.210 11 A C 0.843 178.402 177.584 -0.041 0.000 1.179 11 A CA -0.268 51.741 52.037 -0.047 0.000 0.827 11 A CB -0.251 18.727 19.000 -0.036 0.000 0.856 11 A HN 0.415 nan 8.150 nan 0.000 0.488 12 L N 1.585 122.777 121.223 -0.051 0.000 2.452 12 L HA 0.208 3.268 4.340 -2.134 0.000 0.267 12 L C -1.847 175.004 176.870 -0.032 0.000 1.188 12 L CA -1.719 53.103 54.840 -0.030 0.000 0.821 12 L CB 0.264 42.310 42.059 -0.021 0.000 1.102 12 L HN 0.156 nan 8.230 nan 0.000 0.470 13 P HA 0.181 nan 4.420 nan 0.000 0.271 13 P C -1.096 176.184 177.300 -0.032 0.000 1.218 13 P CA -0.207 62.877 63.100 -0.026 0.000 0.780 13 P CB 0.745 32.433 31.700 -0.019 0.000 0.901 14 R N 1.102 121.575 120.500 -0.045 0.000 2.732 14 R HA 0.528 3.588 4.340 -2.134 0.000 0.278 14 R C -0.088 176.170 176.300 -0.071 0.000 0.976 14 R CA -0.715 55.348 56.100 -0.061 0.000 0.963 14 R CB 1.740 31.999 30.300 -0.069 0.000 1.150 14 R HN 0.507 nan 8.270 nan 0.000 0.478 15 Q N 1.925 121.664 119.800 -0.103 0.000 2.263 15 Q HA 0.238 3.298 4.340 -2.134 0.000 0.266 15 Q C -1.593 174.283 176.000 -0.207 0.000 1.002 15 Q CA -0.657 55.071 55.803 -0.124 0.000 0.790 15 Q CB 2.016 30.694 28.738 -0.099 0.000 1.272 15 Q HN 0.394 nan 8.270 nan 0.000 0.435 16 K N 2.835 123.121 120.400 -0.189 0.000 2.183 16 K HA 0.543 3.583 4.320 -2.134 0.000 0.274 16 K C -1.328 175.104 176.600 -0.280 0.000 1.009 16 K CA -0.480 55.663 56.287 -0.241 0.000 0.888 16 K CB 1.259 33.669 32.500 -0.151 0.000 1.078 16 K HN 0.408 nan 8.250 nan 0.000 0.459 17 V N 3.823 123.474 119.914 -0.439 0.000 2.555 17 V HA 0.253 3.093 4.120 -2.134 0.000 0.302 17 V C -0.669 175.287 176.094 -0.230 0.000 1.038 17 V CA -0.871 61.178 62.300 -0.419 0.000 0.887 17 V CB 1.722 33.066 31.823 -0.797 0.000 0.991 17 V HN 0.818 nan 8.190 nan 0.000 0.434 18 E N 4.332 124.468 120.200 -0.108 0.000 2.115 18 E HA 0.462 3.532 4.350 -2.134 0.000 0.282 18 E C -0.911 175.726 176.600 0.063 0.000 0.987 18 E CA -0.419 55.978 56.400 -0.005 0.000 0.797 18 E CB 1.637 31.345 29.700 0.014 0.000 1.086 18 E HN 0.488 nan 8.360 nan 0.000 0.397 19 L N 3.033 124.330 121.223 0.123 0.000 2.436 19 L HA 0.270 3.330 4.340 -2.134 0.000 0.265 19 L C 0.266 177.251 176.870 0.191 0.000 1.168 19 L CA -0.548 54.414 54.840 0.203 0.000 0.815 19 L CB 0.585 42.771 42.059 0.211 0.000 1.109 19 L HN 0.344 nan 8.230 nan 0.000 0.462 20 V N -2.111 117.944 119.914 0.236 0.000 2.960 20 V HA 0.511 3.351 4.120 -2.134 0.000 0.315 20 V C -0.619 175.611 176.094 0.228 0.000 1.087 20 V CA -1.144 61.281 62.300 0.209 0.000 0.982 20 V CB 1.921 33.876 31.823 0.219 0.000 1.039 20 V HN 0.513 nan 8.190 nan 0.000 0.437 21 D N 2.720 123.249 120.400 0.215 0.000 2.382 21 D HA 0.388 3.748 4.640 -2.134 0.000 0.245 21 D C -2.442 174.013 176.300 0.259 0.000 1.120 21 D CA -0.996 53.133 54.000 0.215 0.000 0.890 21 D CB 1.069 41.977 40.800 0.180 0.000 1.201 21 D HN 0.498 nan 8.370 nan 0.000 0.433 22 P HA 0.089 nan 4.420 nan 0.000 0.270 22 P C -1.824 175.492 177.300 0.026 0.000 1.223 22 P CA -0.886 62.280 63.100 0.111 0.000 0.785 22 P CB 0.244 31.951 31.700 0.011 0.000 0.923 23 P HA 0.034 nan 4.420 nan 0.000 0.249 23 P C -0.290 176.902 177.300 -0.180 0.000 1.229 23 P CA 0.435 63.395 63.100 -0.232 0.000 0.788 23 P CB 0.071 31.551 31.700 -0.367 0.000 1.072 24 F N -0.010 120.032 119.950 0.154 0.000 2.375 24 F HA 0.286 3.534 4.527 -2.131 0.000 0.313 24 F C 1.125 176.990 175.800 0.110 0.000 1.176 24 F CA -0.574 57.492 58.000 0.111 0.000 1.142 24 F CB 0.385 39.441 39.000 0.093 0.000 1.275 24 F HN -0.360 nan 8.300 nan 0.000 0.544 25 V N -0.050 120.019 119.914 0.258 0.000 2.823 25 V HA 0.223 3.063 4.120 -2.134 0.000 0.312 25 V C -0.153 176.047 176.094 0.177 0.000 1.072 25 V CA -1.125 61.261 62.300 0.144 0.000 0.937 25 V CB 1.663 33.502 31.823 0.026 0.000 1.013 25 V HN 0.805 nan 8.190 nan 0.000 0.430 26 H N 2.425 121.623 119.070 0.214 0.000 2.836 26 H HA 0.502 3.778 4.556 -2.134 0.000 0.368 26 H C 0.200 175.709 175.328 0.302 0.000 1.164 26 H CA 0.017 56.196 56.048 0.218 0.000 1.425 26 H CB 0.912 30.800 29.762 0.209 0.000 1.414 26 H HN 0.809 nan 8.280 nan 0.000 0.614 27 A N 3.411 126.454 122.820 0.373 0.000 2.540 27 A HA 0.190 3.230 4.320 -2.134 0.000 0.239 27 A C 0.106 177.926 177.584 0.393 0.000 1.061 27 A CA 0.370 52.559 52.037 0.252 0.000 0.758 27 A CB -0.305 18.783 19.000 0.148 0.000 0.991 27 A HN 1.051 nan 8.150 nan 0.000 0.502 28 H N -0.530 118.617 119.070 0.129 0.000 2.967 28 H HA 0.643 3.919 4.556 -2.133 0.000 0.318 28 H C -1.046 174.345 175.328 0.104 0.000 1.375 28 H CA -0.284 55.849 56.048 0.141 0.000 1.132 28 H CB 0.667 30.483 29.762 0.089 0.000 1.848 28 H HN 0.846 nan 8.280 nan 0.000 0.524 29 S N 0.107 115.918 115.700 0.185 0.000 2.509 29 S HA 0.219 3.408 4.470 -2.134 0.000 0.297 29 S C 0.613 175.360 174.600 0.244 0.000 1.118 29 S CA -0.699 57.556 58.200 0.091 0.000 1.074 29 S CB 2.737 65.990 63.200 0.088 0.000 1.038 29 S HN 0.710 nan 8.310 nan 0.000 0.498 30 Q N 1.060 120.903 119.800 0.072 0.000 2.083 30 Q HA 0.076 3.136 4.340 -2.134 0.000 0.198 30 Q C 0.072 176.178 176.000 0.177 0.000 0.969 30 Q CA 0.961 56.818 55.803 0.090 0.000 0.838 30 Q CB -0.024 28.593 28.738 -0.200 0.000 0.900 30 Q HN 0.643 nan 8.270 nan 0.000 0.436 31 V N 1.340 121.285 119.914 0.052 0.000 2.509 31 V HA 0.347 3.186 4.120 -2.134 0.000 0.284 31 V C -0.090 175.905 176.094 -0.164 0.000 1.047 31 V CA -0.736 61.550 62.300 -0.022 0.000 0.952 31 V CB 1.195 32.990 31.823 -0.047 0.000 0.988 31 V HN 0.224 nan 8.190 nan 0.000 0.469 32 A N 4.553 127.131 122.820 -0.402 0.000 2.477 32 A HA 0.312 3.352 4.320 -2.134 0.000 0.246 32 A C 0.334 177.752 177.584 -0.278 0.000 1.078 32 A CA -0.232 51.404 52.037 -0.669 0.000 0.770 32 A CB 0.017 18.651 19.000 -0.611 0.000 1.011 32 A HN 0.781 nan 8.150 nan 0.000 0.494 33 E N 1.987 122.063 120.200 -0.207 0.000 2.014 33 E HA 0.446 3.516 4.350 -2.134 0.000 0.275 33 E C 0.940 177.492 176.600 -0.080 0.000 0.997 33 E CA 0.926 57.265 56.400 -0.101 0.000 0.804 33 E CB 0.646 30.312 29.700 -0.056 0.000 1.090 33 E HN 1.281 nan 8.360 nan 0.000 0.401 34 G N 2.988 111.747 108.800 -0.068 0.000 2.512 34 G HA2 -0.235 2.445 3.960 -2.134 0.000 0.240 34 G HA3 -0.235 2.445 3.960 -2.134 0.000 0.240 34 G C 0.391 175.263 174.900 -0.047 0.000 1.246 34 G CA -0.513 44.558 45.100 -0.048 0.000 0.919 34 G HN 0.692 nan 8.290 nan 0.000 0.577 35 G N 0.147 108.930 108.800 -0.027 0.000 2.525 35 G HA2 0.696 3.376 3.960 -2.134 0.000 0.287 35 G HA3 0.696 3.376 3.960 -2.134 0.000 0.287 35 G C -2.369 172.529 174.900 -0.003 0.000 1.350 35 G CA -0.251 44.840 45.100 -0.015 0.000 1.039 35 G HN 0.699 nan 8.290 nan 0.000 0.513 36 P HA 0.246 nan 4.420 nan 0.000 0.269 36 P C -0.505 176.834 177.300 0.066 0.000 1.209 36 P CA 0.258 63.385 63.100 0.045 0.000 0.776 36 P CB 0.700 32.443 31.700 0.072 0.000 0.876 37 K N 0.563 121.009 120.400 0.078 0.000 2.433 37 K HA 0.611 3.651 4.320 -2.134 0.000 0.252 37 K C -1.230 175.428 176.600 0.097 0.000 1.015 37 K CA -1.100 55.224 56.287 0.063 0.000 0.860 37 K CB 1.807 34.325 32.500 0.030 0.000 1.359 37 K HN 0.007 nan 8.250 nan 0.000 0.452 38 V N 2.278 122.214 119.914 0.037 0.000 2.347 38 V HA 0.225 3.065 4.120 -2.134 0.000 0.280 38 V C -0.655 175.408 176.094 -0.053 0.000 1.021 38 V CA -0.790 61.520 62.300 0.016 0.000 0.847 38 V CB 1.324 33.117 31.823 -0.050 0.000 0.990 38 V HN 0.409 nan 8.190 nan 0.000 0.444 39 V N 5.387 125.258 119.914 -0.072 0.000 2.370 39 V HA 0.385 3.225 4.120 -2.134 0.000 0.279 39 V C 0.136 176.055 176.094 -0.291 0.000 1.029 39 V CA -0.692 61.487 62.300 -0.202 0.000 0.870 39 V CB 1.266 33.007 31.823 -0.137 0.000 0.984 39 V HN 0.894 nan 8.190 nan 0.000 0.451 40 E N 4.664 124.623 120.200 -0.402 0.000 2.197 40 E HA 0.635 3.704 4.350 -2.134 0.000 0.281 40 E C -1.400 174.896 176.600 -0.506 0.000 0.995 40 E CA -0.283 55.933 56.400 -0.308 0.000 0.808 40 E CB 1.659 31.248 29.700 -0.185 0.000 1.093 40 E HN 0.528 nan 8.360 nan 0.000 0.394 41 F N 0.405 120.306 119.950 -0.081 0.000 2.577 41 F HA 0.440 3.689 4.527 -2.131 0.000 0.318 41 F C 0.160 175.938 175.800 -0.036 0.000 1.065 41 F CA -0.738 57.220 58.000 -0.070 0.000 0.929 41 F CB 2.501 41.456 39.000 -0.074 0.000 1.237 41 F HN 0.161 nan 8.300 nan 0.000 0.468 42 T N 3.358 118.018 114.554 0.178 0.000 2.881 42 T HA 0.636 3.706 4.350 -2.134 0.000 0.290 42 T C -0.680 174.088 174.700 0.115 0.000 1.000 42 T CA -0.622 61.546 62.100 0.112 0.000 0.978 42 T CB 1.154 70.061 68.868 0.066 0.000 0.997 42 T HN 0.394 nan 8.240 nan 0.000 0.443 43 M N 2.790 122.454 119.600 0.105 0.000 2.457 43 M HA 0.590 3.789 4.480 -2.134 0.000 0.300 43 M C -0.990 175.386 176.300 0.127 0.000 1.141 43 M CA -1.067 54.306 55.300 0.122 0.000 0.901 43 M CB 2.703 35.375 32.600 0.119 0.000 1.687 43 M HN 0.371 nan 8.290 nan 0.000 0.449 44 V N 4.173 124.157 119.914 0.118 0.000 2.667 44 V HA 0.615 3.454 4.120 -2.134 0.000 0.308 44 V C -0.859 175.271 176.094 0.061 0.000 1.048 44 V CA -0.629 61.720 62.300 0.081 0.000 0.928 44 V CB 1.983 33.839 31.823 0.055 0.000 1.004 44 V HN 0.764 nan 8.190 nan 0.000 0.444 45 I N 5.380 125.944 120.570 -0.010 0.000 2.359 45 I HA 0.484 3.374 4.170 -2.134 0.000 0.294 45 I C -0.100 175.933 176.117 -0.140 0.000 0.987 45 I CA -0.223 60.983 61.300 -0.157 0.000 1.225 45 I CB 1.363 39.178 38.000 -0.307 0.000 1.366 45 I HN 0.622 nan 8.210 nan 0.000 0.466 46 E N 5.831 125.935 120.200 -0.161 0.000 2.199 46 E HA 0.361 3.431 4.350 -2.134 0.000 0.265 46 E C -1.216 175.305 176.600 -0.132 0.000 0.882 46 E CA -0.708 55.631 56.400 -0.102 0.000 0.759 46 E CB 2.062 31.732 29.700 -0.050 0.000 1.148 46 E HN 0.498 nan 8.360 nan 0.000 0.412 47 E N 3.597 123.748 120.200 -0.082 0.000 2.092 47 E HA 0.250 3.320 4.350 -2.134 0.000 0.271 47 E C -0.687 175.908 176.600 -0.008 0.000 0.919 47 E CA -0.443 55.923 56.400 -0.057 0.000 0.760 47 E CB 1.011 30.706 29.700 -0.009 0.000 1.106 47 E HN 0.362 nan 8.360 nan 0.000 0.408 48 K N 1.338 121.728 120.400 -0.016 0.000 2.555 48 K HA 0.464 3.503 4.320 -2.134 0.000 0.279 48 K C -1.057 175.498 176.600 -0.074 0.000 0.986 48 K CA -1.146 55.130 56.287 -0.018 0.000 0.880 48 K CB 1.594 34.075 32.500 -0.031 0.000 1.474 48 K HN 0.010 nan 8.250 nan 0.000 0.433 49 K N 1.731 122.052 120.400 -0.132 0.000 2.205 49 K HA 0.428 3.468 4.320 -2.134 0.000 0.279 49 K C -0.147 176.348 176.600 -0.176 0.000 1.027 49 K CA -0.582 55.553 56.287 -0.252 0.000 0.932 49 K CB 0.659 32.978 32.500 -0.302 0.000 1.032 49 K HN 0.618 nan 8.250 nan 0.000 0.466 50 I N -1.690 118.757 120.570 -0.205 0.000 2.828 50 I HA 0.480 3.370 4.170 -2.134 0.000 0.302 50 I C -0.800 175.187 176.117 -0.216 0.000 1.101 50 I CA -1.376 59.822 61.300 -0.171 0.000 1.031 50 I CB 1.964 39.878 38.000 -0.145 0.000 1.231 50 I HN 0.110 nan 8.210 nan 0.000 0.427 51 V N 5.099 124.909 119.914 -0.175 0.000 2.370 51 V HA 0.276 3.116 4.120 -2.134 0.000 0.279 51 V C 0.997 176.971 176.094 -0.200 0.000 1.029 51 V CA -0.400 61.790 62.300 -0.184 0.000 0.870 51 V CB 1.290 33.040 31.823 -0.121 0.000 0.984 51 V HN 0.811 nan 8.190 nan 0.000 0.451 52 I N 0.422 120.817 120.570 -0.291 0.000 3.860 52 I HA 0.373 3.263 4.170 -2.134 0.000 0.319 52 I C 0.245 176.256 176.117 -0.176 0.000 1.279 52 I CA 0.060 61.188 61.300 -0.287 0.000 1.220 52 I CB 0.255 37.930 38.000 -0.541 0.000 1.027 52 I HN 0.668 nan 8.210 nan 0.000 0.428 53 D N -0.125 120.197 120.400 -0.131 0.000 2.752 53 D HA 0.130 3.490 4.640 -2.134 0.000 0.313 53 D C -0.366 175.919 176.300 -0.025 0.000 1.225 53 D CA -0.293 53.687 54.000 -0.033 0.000 0.976 53 D CB 0.335 41.172 40.800 0.061 0.000 1.443 53 D HN 0.083 nan 8.370 nan 0.000 0.515 54 D N -1.382 119.019 120.400 0.001 0.000 2.340 54 D HA 0.279 3.638 4.640 -2.134 0.000 0.220 54 D C 0.996 177.303 176.300 0.011 0.000 1.039 54 D CA 0.107 54.107 54.000 0.000 0.000 0.866 54 D CB -0.015 40.788 40.800 0.004 0.000 0.913 54 D HN 0.432 nan 8.370 nan 0.000 0.523 55 A N 0.193 123.030 122.820 0.028 0.000 2.460 55 A HA 0.611 3.651 4.320 -2.134 0.000 0.258 55 A C 1.815 179.417 177.584 0.031 0.000 1.300 55 A CA -0.027 52.037 52.037 0.045 0.000 0.913 55 A CB -0.615 18.443 19.000 0.097 0.000 1.031 55 A HN 0.422 nan 8.150 nan 0.000 0.512 56 G N -0.348 108.448 108.800 -0.006 0.000 2.168 56 G HA2 -0.252 2.428 3.960 -2.134 0.000 0.257 56 G HA3 -0.252 2.428 3.960 -2.134 0.000 0.257 56 G C 0.347 175.215 174.900 -0.054 0.000 0.997 56 G CA 0.524 45.605 45.100 -0.031 0.000 0.708 56 G HN 0.604 nan 8.290 nan 0.000 0.520 57 T N 1.236 115.743 114.554 -0.077 0.000 2.829 57 T HA 0.376 3.446 4.350 -2.134 0.000 0.293 57 T C 0.428 174.981 174.700 -0.245 0.000 0.970 57 T CA 0.533 62.535 62.100 -0.164 0.000 1.168 57 T CB 0.985 69.645 68.868 -0.345 0.000 0.911 57 T HN 0.461 nan 8.240 nan 0.000 0.535 58 E N 1.850 121.931 120.200 -0.198 0.000 2.204 58 E HA 0.603 3.673 4.350 -2.134 0.000 0.276 58 E C -0.864 175.587 176.600 -0.248 0.000 0.974 58 E CA -0.793 55.472 56.400 -0.225 0.000 0.815 58 E CB 1.804 31.402 29.700 -0.169 0.000 1.119 58 E HN 0.258 nan 8.360 nan 0.000 0.393 59 V N 2.478 122.201 119.914 -0.318 0.000 2.841 59 V HA 0.121 2.961 4.120 -2.134 0.000 0.310 59 V C -0.693 175.252 176.094 -0.247 0.000 1.090 59 V CA -0.838 61.297 62.300 -0.274 0.000 0.930 59 V CB 2.031 33.539 31.823 -0.526 0.000 1.014 59 V HN 0.710 nan 8.190 nan 0.000 0.425 60 H N 3.433 122.474 119.070 -0.049 0.000 3.109 60 H HA 0.451 3.726 4.556 -2.134 0.000 0.266 60 H C 0.449 175.722 175.328 -0.092 0.000 1.334 60 H CA 0.245 56.269 56.048 -0.041 0.000 1.456 60 H CB 1.002 30.776 29.762 0.019 0.000 1.587 60 H HN 0.804 nan 8.280 nan 0.000 0.500 61 A N 4.027 126.816 122.820 -0.052 0.000 2.332 61 A HA 0.452 3.492 4.320 -2.134 0.000 0.258 61 A C 0.354 177.873 177.584 -0.107 0.000 1.087 61 A CA -0.303 51.701 52.037 -0.055 0.000 0.802 61 A CB 0.525 19.500 19.000 -0.041 0.000 1.042 61 A HN 0.725 nan 8.150 nan 0.000 0.489 62 M N 1.438 120.938 119.600 -0.167 0.000 2.067 62 M HA 0.512 3.712 4.480 -2.134 0.000 0.286 62 M C -0.469 175.656 176.300 -0.293 0.000 0.922 62 M CA 0.042 55.171 55.300 -0.285 0.000 0.937 62 M CB 1.889 34.263 32.600 -0.377 0.000 1.550 62 M HN 0.780 nan 8.290 nan 0.000 0.433 63 A N 2.819 125.469 122.820 -0.283 0.000 2.374 63 A HA 0.851 3.890 4.320 -2.134 0.000 0.305 63 A C -1.196 176.271 177.584 -0.195 0.000 1.053 63 A CA -0.555 51.361 52.037 -0.202 0.000 0.726 63 A CB 0.886 19.855 19.000 -0.051 0.000 1.229 63 A HN 0.655 nan 8.150 nan 0.000 0.431 64 F N 2.227 122.188 119.950 0.018 0.000 2.506 64 F HA 0.196 3.442 4.527 -2.136 0.000 0.371 64 F C 1.127 176.960 175.800 0.055 0.000 1.078 64 F CA 0.696 58.721 58.000 0.042 0.000 1.195 64 F CB 0.216 39.294 39.000 0.130 0.000 1.099 64 F HN 0.718 nan 8.300 nan 0.000 0.548 65 N N 2.125 120.948 118.700 0.205 0.000 2.708 65 N HA -0.216 3.244 4.740 -2.134 0.000 0.251 65 N C 1.109 176.678 175.510 0.099 0.000 1.123 65 N CA 1.337 54.471 53.050 0.141 0.000 0.739 65 N CB -1.283 37.302 38.487 0.162 0.000 1.113 65 N HN 1.082 nan 8.380 nan 0.000 0.561 66 G N -2.367 106.471 108.800 0.063 0.000 2.168 66 G HA2 -0.323 2.357 3.960 -2.134 0.000 0.263 66 G HA3 -0.323 2.357 3.960 -2.134 0.000 0.263 66 G C 0.217 175.146 174.900 0.047 0.000 0.977 66 G CA 1.489 46.610 45.100 0.035 0.000 0.659 66 G HN 1.214 nan 8.290 nan 0.000 0.533 67 T N -2.952 111.651 114.554 0.081 0.000 2.930 67 T HA 0.743 3.813 4.350 -2.134 0.000 0.290 67 T C -0.659 174.093 174.700 0.087 0.000 1.052 67 T CA -0.538 61.610 62.100 0.080 0.000 1.017 67 T CB 3.073 72.002 68.868 0.101 0.000 1.137 67 T HN 0.835 nan 8.240 nan 0.000 0.511 68 V N 3.589 123.542 119.914 0.065 0.000 2.409 68 V HA 0.482 3.322 4.120 -2.134 0.000 0.290 68 V C -2.158 173.939 176.094 0.005 0.000 1.017 68 V CA -1.794 60.540 62.300 0.058 0.000 0.841 68 V CB 1.602 33.483 31.823 0.097 0.000 1.003 68 V HN 0.862 nan 8.190 nan 0.000 0.426 69 P HA 0.243 nan 4.420 nan 0.000 0.275 69 P C 0.361 177.744 177.300 0.138 0.000 1.266 69 P CA 0.042 63.154 63.100 0.021 0.000 0.793 69 P CB 1.035 32.702 31.700 -0.056 0.000 1.074 70 G N 0.363 109.295 108.800 0.219 0.000 2.667 70 G HA2 0.305 2.985 3.960 -2.134 0.000 0.250 70 G HA3 0.305 2.985 3.960 -2.134 0.000 0.250 70 G C -2.253 172.842 174.900 0.325 0.000 1.212 70 G CA -0.982 44.323 45.100 0.341 0.000 0.874 70 G HN 0.441 nan 8.290 nan 0.000 0.561 71 P HA 0.168 nan 4.420 nan 0.000 0.274 71 P C -0.523 176.898 177.300 0.203 0.000 1.237 71 P CA -0.570 62.696 63.100 0.277 0.000 0.793 71 P CB 1.329 33.166 31.700 0.229 0.000 0.977 72 L N 2.544 123.819 121.223 0.087 0.000 2.331 72 L HA 0.306 3.366 4.340 -2.134 0.000 0.278 72 L C 0.149 177.004 176.870 -0.025 0.000 1.106 72 L CA 0.112 54.857 54.840 -0.159 0.000 0.824 72 L CB -0.000 41.840 42.059 -0.364 0.000 1.142 72 L HN 0.302 nan 8.230 nan 0.000 0.443 73 M N 5.080 124.623 119.600 -0.095 0.000 2.336 73 M HA 0.519 3.718 4.480 -2.134 0.000 0.342 73 M C -1.109 175.154 176.300 -0.062 0.000 1.128 73 M CA -0.777 54.416 55.300 -0.177 0.000 1.016 73 M CB 1.947 34.109 32.600 -0.731 0.000 1.665 73 M HN 0.270 nan 8.290 nan 0.000 0.445 74 V N 3.867 123.910 119.914 0.214 0.000 2.487 74 V HA 0.747 3.587 4.120 -2.134 0.000 0.298 74 V C -0.291 175.890 176.094 0.146 0.000 1.028 74 V CA -0.723 61.572 62.300 -0.009 0.000 0.860 74 V CB 1.718 33.277 31.823 -0.440 0.000 0.991 74 V HN 0.775 nan 8.190 nan 0.000 0.427 75 V N 1.688 121.594 119.914 -0.013 0.000 3.156 75 V HA 0.733 3.572 4.120 -2.134 0.000 0.310 75 V C -1.018 174.963 176.094 -0.188 0.000 1.234 75 V CA -0.920 61.370 62.300 -0.018 0.000 1.065 75 V CB 2.224 34.066 31.823 0.031 0.000 1.088 75 V HN 0.839 nan 8.190 nan 0.000 0.451 76 H N -0.191 118.911 119.070 0.054 0.000 2.616 76 H HA 0.557 3.833 4.556 -2.133 0.000 0.353 76 H C -0.162 175.173 175.328 0.012 0.000 1.170 76 H CA -0.276 55.800 56.048 0.047 0.000 1.212 76 H CB 1.356 31.142 29.762 0.040 0.000 1.653 76 H HN 0.909 nan 8.280 nan 0.000 0.537 77 Q N 1.287 121.182 119.800 0.158 0.000 2.286 77 Q HA -0.107 2.953 4.340 -2.134 0.000 0.290 77 Q C -0.413 175.594 176.000 0.012 0.000 1.049 77 Q CA 0.529 56.375 55.803 0.071 0.000 0.923 77 Q CB 0.187 28.977 28.738 0.087 0.000 1.183 77 Q HN 0.755 nan 8.270 nan 0.000 0.383 78 D N 1.499 121.855 120.400 -0.073 0.000 2.911 78 D HA -0.157 3.203 4.640 -2.134 0.000 0.199 78 D C -0.904 175.247 176.300 -0.248 0.000 1.041 78 D CA 1.167 55.069 54.000 -0.162 0.000 1.013 78 D CB -0.650 40.099 40.800 -0.085 0.000 1.093 78 D HN 0.614 nan 8.370 nan 0.000 0.431 79 D N -0.868 119.432 120.400 -0.167 0.000 2.377 79 D HA 0.297 3.657 4.640 -2.134 0.000 0.245 79 D C 0.272 176.373 176.300 -0.332 0.000 1.196 79 D CA 0.181 54.106 54.000 -0.125 0.000 0.962 79 D CB 0.310 41.103 40.800 -0.011 0.000 1.127 79 D HN 0.026 nan 8.370 nan 0.000 0.471 80 Y N 0.054 120.274 120.300 -0.134 0.000 2.377 80 Y HA 0.408 3.678 4.550 -2.133 0.000 0.339 80 Y C 0.091 175.811 175.900 -0.301 0.000 1.011 80 Y CA -0.799 57.165 58.100 -0.227 0.000 1.093 80 Y CB 1.464 39.829 38.460 -0.158 0.000 1.201 80 Y HN 0.106 nan 8.280 nan 0.000 0.455 81 L N 3.596 124.548 121.223 -0.452 0.000 2.287 81 L HA 0.496 3.556 4.340 -2.134 0.000 0.287 81 L C -0.726 175.932 176.870 -0.353 0.000 1.022 81 L CA -0.406 54.163 54.840 -0.453 0.000 0.814 81 L CB 1.043 42.551 42.059 -0.918 0.000 1.217 81 L HN 0.711 nan 8.230 nan 0.000 0.420 82 E N 5.112 125.247 120.200 -0.109 0.000 2.186 82 E HA 0.316 3.386 4.350 -2.134 0.000 0.255 82 E C -1.626 174.993 176.600 0.031 0.000 0.881 82 E CA -0.781 55.586 56.400 -0.055 0.000 0.752 82 E CB 1.583 31.253 29.700 -0.051 0.000 1.176 82 E HN 0.530 nan 8.360 nan 0.000 0.421 83 L N 3.837 125.091 121.223 0.052 0.000 2.295 83 L HA 0.490 3.550 4.340 -2.134 0.000 0.285 83 L C -0.784 176.144 176.870 0.097 0.000 1.035 83 L CA -0.003 54.907 54.840 0.117 0.000 0.806 83 L CB 1.934 44.093 42.059 0.167 0.000 1.214 83 L HN 0.372 nan 8.230 nan 0.000 0.426 84 T N 6.310 120.918 114.554 0.090 0.000 2.749 84 T HA 0.518 3.588 4.350 -2.134 0.000 0.287 84 T C -0.816 173.937 174.700 0.088 0.000 0.970 84 T CA -0.107 62.037 62.100 0.073 0.000 0.980 84 T CB 0.726 69.626 68.868 0.053 0.000 0.924 84 T HN 0.481 nan 8.240 nan 0.000 0.456 85 L N 5.666 126.945 121.223 0.093 0.000 2.333 85 L HA 0.685 3.745 4.340 -2.134 0.000 0.280 85 L C -1.211 175.718 176.870 0.097 0.000 1.004 85 L CA -0.554 54.352 54.840 0.110 0.000 0.820 85 L CB 0.900 43.038 42.059 0.131 0.000 1.247 85 L HN 0.605 nan 8.230 nan 0.000 0.416 86 I N 4.359 124.986 120.570 0.094 0.000 2.465 86 I HA 0.402 3.291 4.170 -2.134 0.000 0.291 86 I C -0.620 175.539 176.117 0.069 0.000 1.014 86 I CA -0.652 60.693 61.300 0.074 0.000 1.093 86 I CB 1.827 39.863 38.000 0.060 0.000 1.267 86 I HN 0.547 nan 8.210 nan 0.000 0.431 87 N N 8.033 126.776 118.700 0.072 0.000 2.626 87 N HA 0.419 3.878 4.740 -2.134 0.000 0.242 87 N C -2.740 172.807 175.510 0.062 0.000 1.005 87 N CA -2.162 50.934 53.050 0.077 0.000 0.905 87 N CB 1.216 39.778 38.487 0.125 0.000 1.128 87 N HN 0.142 nan 8.380 nan 0.000 0.512 88 P HA -0.012 nan 4.420 nan 0.000 0.266 88 P C 0.553 177.877 177.300 0.041 0.000 1.193 88 P CA 0.164 63.287 63.100 0.037 0.000 0.770 88 P CB 0.476 32.193 31.700 0.027 0.000 0.836 89 E N 0.611 120.832 120.200 0.035 0.000 2.401 89 E HA -0.159 2.911 4.350 -2.134 0.000 0.199 89 E C 0.747 177.365 176.600 0.031 0.000 1.023 89 E CA 1.406 57.826 56.400 0.032 0.000 0.859 89 E CB -0.814 28.901 29.700 0.026 0.000 0.780 89 E HN 0.491 nan 8.360 nan 0.000 0.523 90 T N -2.009 112.564 114.554 0.031 0.000 3.100 90 T HA 0.068 3.138 4.350 -2.134 0.000 0.253 90 T C 0.722 175.443 174.700 0.035 0.000 1.118 90 T CA -0.403 61.714 62.100 0.029 0.000 1.058 90 T CB -0.087 68.796 68.868 0.025 0.000 0.953 90 T HN -0.059 nan 8.240 nan 0.000 0.515 91 N N 2.149 120.876 118.700 0.045 0.000 2.379 91 N HA 0.279 3.738 4.740 -2.134 0.000 0.260 91 N C 1.382 176.927 175.510 0.058 0.000 1.254 91 N CA 0.541 53.628 53.050 0.061 0.000 0.958 91 N CB 1.346 39.891 38.487 0.096 0.000 1.208 91 N HN 0.465 nan 8.380 nan 0.000 0.532 92 T N -3.088 111.503 114.554 0.061 0.000 2.959 92 T HA 0.363 3.433 4.350 -2.134 0.000 0.254 92 T C 0.637 175.346 174.700 0.016 0.000 1.003 92 T CA 0.021 62.143 62.100 0.036 0.000 0.950 92 T CB 0.028 68.913 68.868 0.028 0.000 1.090 92 T HN 0.201 nan 8.240 nan 0.000 0.503 93 L N 1.358 122.583 121.223 0.003 0.000 2.303 93 L HA 0.637 3.697 4.340 -2.134 0.000 0.266 93 L C 0.155 176.866 176.870 -0.266 0.000 1.011 93 L CA -1.430 53.335 54.840 -0.126 0.000 0.818 93 L CB 1.896 43.833 42.059 -0.203 0.000 1.326 93 L HN 0.136 nan 8.230 nan 0.000 0.435 94 M N 1.482 120.936 119.600 -0.244 0.000 2.250 94 M HA 0.315 3.515 4.480 -2.134 0.000 0.344 94 M C -1.057 174.994 176.300 -0.415 0.000 1.150 94 M CA 0.329 55.512 55.300 -0.195 0.000 1.147 94 M CB 0.418 32.961 32.600 -0.096 0.000 1.498 94 M HN 0.549 nan 8.290 nan 0.000 0.461 95 H N 2.197 121.302 119.070 0.058 0.000 2.977 95 H HA 0.576 3.851 4.556 -2.135 0.000 0.350 95 H C -1.041 174.313 175.328 0.044 0.000 1.238 95 H CA -0.687 55.394 56.048 0.055 0.000 1.124 95 H CB 1.941 31.737 29.762 0.056 0.000 1.866 95 H HN 0.805 nan 8.280 nan 0.000 0.550 96 N N 0.367 119.186 118.700 0.199 0.000 3.364 96 N HA 0.383 3.843 4.740 -2.134 0.000 0.294 96 N C -1.496 174.124 175.510 0.184 0.000 1.562 96 N CA -0.680 52.459 53.050 0.148 0.000 0.862 96 N CB 1.944 40.475 38.487 0.073 0.000 1.691 96 N HN 0.631 nan 8.380 nan 0.000 0.572 97 I N -0.655 119.968 120.570 0.089 0.000 2.692 97 I HA 0.394 3.284 4.170 -2.134 0.000 0.293 97 I C -1.912 174.128 176.117 -0.128 0.000 1.200 97 I CA -0.486 60.793 61.300 -0.035 0.000 1.036 97 I CB 1.991 39.860 38.000 -0.219 0.000 1.258 97 I HN 0.641 nan 8.210 nan 0.000 0.421 98 D N 6.952 127.193 120.400 -0.265 0.000 2.481 98 D HA 0.344 3.704 4.640 -2.134 0.000 0.246 98 D C -1.657 174.455 176.300 -0.314 0.000 1.109 98 D CA -0.069 53.788 54.000 -0.238 0.000 0.845 98 D CB 0.861 41.484 40.800 -0.295 0.000 1.160 98 D HN 0.219 nan 8.370 nan 0.000 0.534 99 F N 2.750 122.577 119.950 -0.204 0.000 2.391 99 F HA 0.277 3.523 4.527 -2.135 0.000 0.359 99 F C 1.820 177.536 175.800 -0.140 0.000 1.122 99 F CA -0.499 57.370 58.000 -0.218 0.000 1.120 99 F CB 1.249 39.961 39.000 -0.480 0.000 1.142 99 F HN 0.524 nan 8.300 nan 0.000 0.483 100 H N 1.913 121.004 119.070 0.034 0.000 2.521 100 H HA -0.059 3.214 4.556 -2.138 0.000 0.286 100 H C 1.858 177.116 175.328 -0.116 0.000 1.034 100 H CA 0.541 56.620 56.048 0.051 0.000 1.278 100 H CB 0.470 30.367 29.762 0.226 0.000 1.386 100 H HN 0.760 nan 8.280 nan 0.000 0.567 101 A N 1.100 123.763 122.820 -0.261 0.000 2.119 101 A HA 0.251 3.291 4.320 -2.134 0.000 0.216 101 A C 1.421 178.608 177.584 -0.661 0.000 1.152 101 A CA 0.507 51.959 52.037 -0.975 0.000 0.708 101 A CB -0.050 18.453 19.000 -0.829 0.000 0.805 101 A HN 0.316 nan 8.150 nan 0.000 0.460 102 A N -0.728 121.657 122.820 -0.724 0.000 2.264 102 A HA 0.602 3.642 4.320 -2.134 0.000 0.304 102 A C 0.014 177.386 177.584 -0.353 0.000 1.100 102 A CA -0.121 51.424 52.037 -0.819 0.000 0.839 102 A CB 0.354 18.547 19.000 -1.345 0.000 1.121 102 A HN 0.169 nan 8.150 nan 0.000 0.496 103 T N 0.643 115.060 114.554 -0.228 0.000 2.791 103 T HA 0.672 3.742 4.350 -2.134 0.000 0.288 103 T C 0.081 174.736 174.700 -0.075 0.000 0.999 103 T CA 0.555 62.587 62.100 -0.112 0.000 0.952 103 T CB 0.876 69.707 68.868 -0.060 0.000 0.938 103 T HN 2.165 nan 8.240 nan 0.000 0.444 104 G N 1.933 110.698 108.800 -0.059 0.000 2.515 104 G HA2 0.414 3.094 3.960 -2.134 0.000 0.686 104 G HA3 0.414 3.094 3.960 -2.134 0.000 0.686 104 G C 0.154 175.036 174.900 -0.029 0.000 1.274 104 G CA -0.337 44.744 45.100 -0.032 0.000 0.874 104 G HN 1.742 nan 8.290 nan 0.000 0.631 105 A N -0.363 122.451 122.820 -0.011 0.000 2.511 105 A HA 0.094 3.134 4.320 -2.134 0.000 0.297 105 A C 1.465 179.046 177.584 -0.005 0.000 1.476 105 A CA 1.715 53.751 52.037 -0.002 0.000 0.757 105 A CB -1.821 17.183 19.000 0.007 0.000 1.072 105 A HN 2.534 nan 8.150 nan 0.000 0.413 106 L N -3.478 117.740 121.223 -0.009 0.000 3.678 106 L HA -0.270 2.790 4.340 -2.134 0.000 0.425 106 L C 1.578 178.438 176.870 -0.017 0.000 1.240 106 L CA 0.816 55.653 54.840 -0.007 0.000 0.876 106 L CB -1.982 40.082 42.059 0.008 0.000 1.766 106 L HN 2.335 nan 8.230 nan 0.000 0.917 107 G N -1.588 107.188 108.800 -0.040 0.000 2.155 107 G HA2 0.021 2.701 3.960 -2.134 0.000 0.257 107 G HA3 0.021 2.701 3.960 -2.134 0.000 0.257 107 G C 1.150 176.028 174.900 -0.037 0.000 0.983 107 G CA 0.697 45.759 45.100 -0.063 0.000 0.676 107 G HN 1.880 nan 8.290 nan 0.000 0.528 108 G N -1.866 106.928 108.800 -0.011 0.000 2.213 108 G HA2 0.103 2.783 3.960 -2.134 0.000 0.226 108 G HA3 0.103 2.783 3.960 -2.134 0.000 0.226 108 G C 1.968 176.896 174.900 0.047 0.000 0.992 108 G CA 1.063 46.188 45.100 0.042 0.000 0.632 108 G HN 1.865 nan 8.290 nan 0.000 0.511 109 G N 0.799 109.610 108.800 0.019 0.000 2.442 109 G HA2 0.197 2.877 3.960 -2.134 0.000 0.219 109 G HA3 0.197 2.877 3.960 -2.134 0.000 0.219 109 G C 1.676 176.592 174.900 0.026 0.000 1.141 109 G CA 1.728 46.839 45.100 0.018 0.000 0.763 109 G HN 1.500 nan 8.290 nan 0.000 0.554 110 G N -0.008 108.805 108.800 0.022 0.000 2.744 110 G HA2 0.159 2.839 3.960 -2.134 0.000 0.211 110 G HA3 0.159 2.839 3.960 -2.134 0.000 0.211 110 G C 1.323 176.239 174.900 0.027 0.000 1.143 110 G CA 0.156 45.269 45.100 0.021 0.000 0.788 110 G HN 0.444 nan 8.290 nan 0.000 0.534 111 L N 0.489 121.734 121.223 0.037 0.000 2.858 111 L HA 0.215 3.275 4.340 -2.134 0.000 0.251 111 L C 1.563 178.466 176.870 0.054 0.000 1.149 111 L CA 0.640 55.505 54.840 0.042 0.000 0.955 111 L CB 0.707 42.795 42.059 0.047 0.000 1.289 111 L HN 0.215 nan 8.230 nan 0.000 0.542 112 T N -4.864 109.726 114.554 0.060 0.000 3.288 112 T HA 0.237 3.306 4.350 -2.134 0.000 0.293 112 T C 0.265 175.008 174.700 0.071 0.000 1.008 112 T CA -0.422 61.722 62.100 0.075 0.000 0.929 112 T CB -0.052 68.875 68.868 0.098 0.000 1.152 112 T HN 0.050 nan 8.240 nan 0.000 0.517 113 E N 2.433 122.664 120.200 0.051 0.000 2.265 113 E HA 0.411 3.481 4.350 -2.134 0.000 0.272 113 E C -0.050 176.578 176.600 0.047 0.000 1.067 113 E CA -0.261 56.164 56.400 0.042 0.000 0.900 113 E CB 0.481 30.193 29.700 0.020 0.000 1.017 113 E HN 0.703 nan 8.360 nan 0.000 0.431 114 I N 0.423 121.030 120.570 0.062 0.000 2.533 114 I HA 0.419 3.308 4.170 -2.134 0.000 0.290 114 I C -0.515 175.638 176.117 0.061 0.000 1.056 114 I CA -1.034 60.305 61.300 0.064 0.000 1.057 114 I CB 1.754 39.804 38.000 0.084 0.000 1.240 114 I HN 0.214 nan 8.210 nan 0.000 0.423 115 N N 5.375 124.100 118.700 0.042 0.000 2.408 115 N HA 0.417 3.876 4.740 -2.134 0.000 0.260 115 N C -2.640 172.902 175.510 0.053 0.000 1.242 115 N CA -1.308 51.762 53.050 0.033 0.000 0.959 115 N CB 0.457 38.956 38.487 0.020 0.000 1.201 115 N HN 0.436 nan 8.380 nan 0.000 0.511 116 P HA 0.039 nan 4.420 nan 0.000 0.264 116 P C 0.473 177.800 177.300 0.044 0.000 1.193 116 P CA 0.966 64.101 63.100 0.058 0.000 0.763 116 P CB 0.484 32.213 31.700 0.048 0.000 0.810 117 G N 1.589 110.416 108.800 0.045 0.000 2.176 117 G HA2 -0.190 2.490 3.960 -2.134 0.000 0.232 117 G HA3 -0.190 2.490 3.960 -2.134 0.000 0.232 117 G C -0.059 174.863 174.900 0.037 0.000 0.986 117 G CA -0.308 44.814 45.100 0.036 0.000 0.643 117 G HN 0.539 nan 8.290 nan 0.000 0.522 118 E N -0.070 120.157 120.200 0.045 0.000 2.281 118 E HA 0.669 3.739 4.350 -2.134 0.000 0.262 118 E C -0.019 176.613 176.600 0.053 0.000 0.933 118 E CA -0.827 55.600 56.400 0.044 0.000 0.809 118 E CB 1.637 31.363 29.700 0.043 0.000 1.242 118 E HN 0.479 nan 8.360 nan 0.000 0.418 119 K N -0.460 119.969 120.400 0.049 0.000 2.509 119 K HA 0.720 3.760 4.320 -2.134 0.000 0.266 119 K C -1.088 175.544 176.600 0.054 0.000 0.987 119 K CA -0.757 55.563 56.287 0.055 0.000 0.868 119 K CB 2.441 34.970 32.500 0.048 0.000 1.421 119 K HN 0.412 nan 8.250 nan 0.000 0.444 120 T N 0.445 115.036 114.554 0.062 0.000 2.853 120 T HA 0.554 3.624 4.350 -2.134 0.000 0.311 120 T C -1.710 173.028 174.700 0.063 0.000 1.307 120 T CA -0.822 61.313 62.100 0.060 0.000 1.019 120 T CB 1.026 69.935 68.868 0.068 0.000 1.264 120 T HN 0.580 nan 8.240 nan 0.000 0.497 121 I N 3.609 124.212 120.570 0.055 0.000 2.478 121 I HA 0.531 3.421 4.170 -2.134 0.000 0.287 121 I C -1.206 174.947 176.117 0.060 0.000 1.042 121 I CA -0.959 60.373 61.300 0.054 0.000 1.067 121 I CB 1.906 39.925 38.000 0.032 0.000 1.233 121 I HN 0.442 nan 8.210 nan 0.000 0.431 122 L N 7.269 128.541 121.223 0.082 0.000 2.346 122 L HA 0.638 3.698 4.340 -2.134 0.000 0.276 122 L C -0.697 176.218 176.870 0.075 0.000 1.006 122 L CA -0.192 54.707 54.840 0.098 0.000 0.817 122 L CB 1.704 43.859 42.059 0.159 0.000 1.272 122 L HN 0.607 nan 8.230 nan 0.000 0.421 123 R N 4.231 124.775 120.500 0.074 0.000 2.621 123 R HA 0.700 3.759 4.340 -2.134 0.000 0.292 123 R C -1.874 174.512 176.300 0.143 0.000 0.969 123 R CA -0.566 55.555 56.100 0.035 0.000 0.887 123 R CB 1.405 31.707 30.300 0.004 0.000 1.180 123 R HN 0.670 nan 8.270 nan 0.000 0.450 124 F N 0.578 120.506 119.950 -0.037 0.000 2.631 124 F HA 0.494 3.741 4.527 -2.133 0.000 0.308 124 F C -1.430 174.336 175.800 -0.057 0.000 1.097 124 F CA -1.213 56.756 58.000 -0.052 0.000 0.952 124 F CB 1.334 40.233 39.000 -0.169 0.000 1.307 124 F HN 0.298 nan 8.300 nan 0.000 0.450 125 K N 2.204 122.676 120.400 0.121 0.000 2.258 125 K HA 0.697 3.736 4.320 -2.134 0.000 0.284 125 K C -0.402 176.152 176.600 -0.077 0.000 1.051 125 K CA -0.558 55.570 56.287 -0.265 0.000 0.923 125 K CB 1.318 33.628 32.500 -0.317 0.000 1.046 125 K HN 0.945 nan 8.250 nan 0.000 0.474 126 A N 3.897 126.580 122.820 -0.230 0.000 2.990 126 A HA 0.068 3.108 4.320 -2.134 0.000 0.282 126 A C 1.077 178.610 177.584 -0.085 0.000 1.688 126 A CA -0.282 51.700 52.037 -0.092 0.000 1.391 126 A CB -0.665 18.245 19.000 -0.150 0.000 1.112 126 A HN 0.936 nan 8.150 nan 0.000 0.588 127 T N -1.164 113.354 114.554 -0.060 0.000 3.023 127 T HA 0.057 3.126 4.350 -2.134 0.000 0.266 127 T C 0.677 175.383 174.700 0.010 0.000 1.093 127 T CA 0.942 63.018 62.100 -0.040 0.000 1.129 127 T CB -0.181 68.668 68.868 -0.031 0.000 0.899 127 T HN 0.505 nan 8.240 nan 0.000 0.491 128 K N 2.639 123.057 120.400 0.029 0.000 2.292 128 K HA 0.472 3.512 4.320 -2.134 0.000 0.257 128 K C -2.950 173.797 176.600 0.245 0.000 0.940 128 K CA -2.518 53.852 56.287 0.138 0.000 0.811 128 K CB 2.152 34.773 32.500 0.203 0.000 1.120 128 K HN 0.121 nan 8.250 nan 0.000 0.428 129 P HA 0.335 nan 4.420 nan 0.000 0.284 129 P C -0.220 177.127 177.300 0.078 0.000 1.253 129 P CA -0.028 63.230 63.100 0.264 0.000 0.800 129 P CB 1.553 33.424 31.700 0.286 0.000 0.961 130 G N 0.664 109.357 108.800 -0.177 0.000 2.369 130 G HA2 0.267 2.947 3.960 -2.134 0.000 0.307 130 G HA3 0.267 2.947 3.960 -2.134 0.000 0.307 130 G C -1.095 173.391 174.900 -0.689 0.000 1.327 130 G CA -0.343 44.047 45.100 -1.183 0.000 0.963 130 G HN 0.513 nan 8.290 nan 0.000 0.590 131 V N -1.917 117.508 119.914 -0.816 0.000 2.481 131 V HA 0.911 3.751 4.120 -2.134 0.000 0.286 131 V C -0.367 175.466 176.094 -0.435 0.000 1.042 131 V CA -0.899 61.194 62.300 -0.345 0.000 0.928 131 V CB 0.823 32.512 31.823 -0.223 0.000 0.986 131 V HN 0.792 nan 8.190 nan 0.000 0.462 132 F N 1.753 121.657 119.950 -0.078 0.000 2.576 132 F HA 0.681 3.931 4.527 -2.128 0.000 0.313 132 F C 0.121 175.886 175.800 -0.059 0.000 1.078 132 F CA -1.107 56.885 58.000 -0.013 0.000 0.921 132 F CB 2.245 41.281 39.000 0.060 0.000 1.232 132 F HN 0.394 nan 8.300 nan 0.000 0.459 133 V N 2.248 122.192 119.914 0.051 0.000 2.881 133 V HA 0.192 3.032 4.120 -2.134 0.000 0.303 133 V C -0.864 175.054 176.094 -0.293 0.000 1.070 133 V CA -0.299 61.874 62.300 -0.211 0.000 1.074 133 V CB 0.990 32.618 31.823 -0.325 0.000 1.012 133 V HN 0.643 nan 8.190 nan 0.000 0.482 134 Y N 2.318 122.442 120.300 -0.293 0.000 2.524 134 Y HA 0.867 4.138 4.550 -2.130 0.000 0.347 134 Y C -0.682 175.047 175.900 -0.285 0.000 1.005 134 Y CA -1.559 56.261 58.100 -0.467 0.000 1.025 134 Y CB 1.295 39.312 38.460 -0.739 0.000 1.275 134 Y HN 0.868 nan 8.280 nan 0.000 0.460 135 H N 0.155 119.217 119.070 -0.013 0.000 3.003 135 H HA 0.531 3.807 4.556 -2.133 0.000 0.327 135 H C -1.457 174.007 175.328 0.227 0.000 1.353 135 H CA -1.497 54.638 56.048 0.146 0.000 1.142 135 H CB 0.818 30.613 29.762 0.054 0.000 1.864 135 H HN 1.113 nan 8.280 nan 0.000 0.529 136 C N 1.570 121.179 119.300 0.515 0.000 2.605 136 C HA 0.787 3.967 4.460 -2.134 0.000 0.404 136 C C 0.621 175.816 174.990 0.343 0.000 1.284 136 C CA 0.698 59.938 59.018 0.370 0.000 2.199 136 C CB -0.920 27.018 27.740 0.330 0.000 2.647 136 C HN 1.016 nan 8.230 nan 0.000 0.604 137 A N 6.275 129.191 122.820 0.160 0.000 3.277 137 A HA 0.526 3.566 4.320 -2.134 0.000 0.281 137 A C -3.023 174.563 177.584 0.004 0.000 1.179 137 A CA -0.640 51.478 52.037 0.136 0.000 0.879 137 A CB 0.276 19.404 19.000 0.214 0.000 1.374 137 A HN 0.703 nan 8.150 nan 0.000 0.590 138 P HA 0.444 nan 4.420 nan 0.000 0.286 138 P C -2.759 174.497 177.300 -0.073 0.000 1.269 138 P CA -1.439 61.570 63.100 -0.152 0.000 0.787 138 P CB 0.388 31.875 31.700 -0.354 0.000 0.920 139 P HA -0.023 nan 4.420 nan 0.000 0.260 139 P C 1.158 178.458 177.300 -0.001 0.000 1.172 139 P CA 1.640 64.737 63.100 -0.005 0.000 0.760 139 P CB -0.091 31.606 31.700 -0.004 0.000 0.773 140 G N 3.048 111.862 108.800 0.023 0.000 2.205 140 G HA2 -0.261 2.418 3.960 -2.134 0.000 0.261 140 G HA3 -0.261 2.418 3.960 -2.134 0.000 0.261 140 G C 0.469 175.416 174.900 0.079 0.000 0.980 140 G CA 0.156 45.278 45.100 0.036 0.000 0.632 140 G HN 0.502 nan 8.290 nan 0.000 0.533 141 M N 0.556 120.215 119.600 0.098 0.000 3.039 141 M HA 0.298 3.498 4.480 -2.134 0.000 0.442 141 M C 1.741 178.187 176.300 0.244 0.000 1.408 141 M CA -0.080 55.368 55.300 0.247 0.000 0.804 141 M CB 0.230 33.015 32.600 0.308 0.000 1.471 141 M HN 0.025 nan 8.290 nan 0.000 0.516 142 V N 2.510 122.512 119.914 0.146 0.000 2.220 142 V HA -0.170 2.670 4.120 -2.134 0.000 0.246 142 V C -0.148 176.051 176.094 0.176 0.000 1.049 142 V CA 2.363 64.743 62.300 0.132 0.000 1.003 142 V CB -1.829 30.060 31.823 0.110 0.000 0.634 142 V HN 0.278 nan 8.190 nan 0.000 0.444 143 P HA -0.216 nan 4.420 nan 0.000 0.218 143 P C 1.470 178.908 177.300 0.231 0.000 1.148 143 P CA 1.851 65.028 63.100 0.129 0.000 0.822 143 P CB -0.200 31.538 31.700 0.064 0.000 0.784 144 W N 1.265 122.650 121.300 0.142 0.000 2.358 144 W HA -0.154 3.224 4.660 -2.136 0.000 0.303 144 W C 2.482 179.133 176.519 0.220 0.000 1.208 144 W CA 1.540 58.998 57.345 0.188 0.000 1.274 144 W CB -1.324 28.335 29.460 0.333 0.000 1.138 144 W HN 0.107 nan 8.180 nan 0.000 0.515 145 H N -1.391 117.680 119.070 0.002 0.000 2.389 145 H HA -0.120 3.155 4.556 -2.135 0.000 0.299 145 H C 2.152 177.440 175.328 -0.066 0.000 1.081 145 H CA 1.778 57.735 56.048 -0.151 0.000 1.345 145 H CB -0.239 29.516 29.762 -0.011 0.000 1.393 145 H HN 0.001 nan 8.280 nan 0.000 0.520 146 V N 1.214 121.210 119.914 0.137 0.000 2.270 146 V HA -0.192 2.647 4.120 -2.134 0.000 0.245 146 V C 2.651 178.757 176.094 0.019 0.000 1.043 146 V CA 1.674 64.007 62.300 0.054 0.000 1.014 146 V CB -0.466 31.332 31.823 -0.041 0.000 0.645 146 V HN 0.382 nan 8.190 nan 0.000 0.447 147 V N -2.617 117.333 119.914 0.060 0.000 3.510 147 V HA 0.088 2.927 4.120 -2.134 0.000 0.270 147 V C 1.527 177.712 176.094 0.152 0.000 1.201 147 V CA 1.454 63.816 62.300 0.104 0.000 1.166 147 V CB -0.262 31.710 31.823 0.250 0.000 0.825 147 V HN 0.406 nan 8.190 nan 0.000 0.484 148 S N 0.661 116.395 115.700 0.057 0.000 2.572 148 S HA 0.512 3.702 4.470 -2.134 0.000 0.228 148 S C 1.545 176.208 174.600 0.105 0.000 0.963 148 S CA 0.581 58.824 58.200 0.072 0.000 0.939 148 S CB 0.378 63.411 63.200 -0.278 0.000 0.804 148 S HN 1.293 nan 8.310 nan 0.000 0.480 149 G N 1.654 110.479 108.800 0.042 0.000 2.157 149 G HA2 -0.253 2.427 3.960 -2.134 0.000 0.239 149 G HA3 -0.253 2.427 3.960 -2.134 0.000 0.239 149 G C 0.208 175.114 174.900 0.009 0.000 0.982 149 G CA 0.033 45.142 45.100 0.015 0.000 0.650 149 G HN 0.484 nan 8.290 nan 0.000 0.527 150 M N 1.710 121.305 119.600 -0.009 0.000 3.422 150 M HA 0.410 3.610 4.480 -2.134 0.000 0.248 150 M C 0.303 176.793 176.300 0.317 0.000 1.433 150 M CA 0.179 55.480 55.300 0.002 0.000 1.592 150 M CB -0.642 31.864 32.600 -0.156 0.000 1.078 150 M HN 0.583 nan 8.290 nan 0.000 0.578 151 N N 0.106 118.987 118.700 0.302 0.000 2.710 151 N HA 0.880 4.340 4.740 -2.134 0.000 0.257 151 N C -0.798 174.624 175.510 -0.148 0.000 1.327 151 N CA -0.838 52.296 53.050 0.140 0.000 0.861 151 N CB 1.378 39.889 38.487 0.041 0.000 1.532 151 N HN 0.192 nan 8.380 nan 0.000 0.499 152 G N -0.849 107.482 108.800 -0.782 0.000 2.694 152 G HA2 0.888 3.568 3.960 -2.134 0.000 0.246 152 G HA3 0.888 3.568 3.960 -2.134 0.000 0.246 152 G C -1.795 172.520 174.900 -0.976 0.000 1.205 152 G CA -0.255 44.325 45.100 -0.867 0.000 0.891 152 G HN 1.125 nan 8.290 nan 0.000 0.515 153 A N -0.952 121.372 122.820 -0.827 0.000 2.610 153 A HA 0.812 3.852 4.320 -2.134 0.000 0.291 153 A C -1.085 176.424 177.584 -0.125 0.000 1.086 153 A CA -0.124 51.667 52.037 -0.410 0.000 0.677 153 A CB 1.155 19.913 19.000 -0.402 0.000 1.278 153 A HN 1.923 nan 8.150 nan 0.000 0.414 154 I N -1.789 118.808 120.570 0.045 0.000 2.934 154 I HA 0.871 3.761 4.170 -2.134 0.000 0.306 154 I C -0.774 175.367 176.117 0.040 0.000 1.110 154 I CA -1.138 60.194 61.300 0.054 0.000 1.019 154 I CB 2.301 40.402 38.000 0.167 0.000 1.227 154 I HN 0.809 nan 8.210 nan 0.000 0.434 155 M N 4.659 124.253 119.600 -0.010 0.000 2.259 155 M HA 0.588 3.788 4.480 -2.134 0.000 0.304 155 M C -1.979 174.358 176.300 0.061 0.000 1.019 155 M CA -0.647 54.670 55.300 0.028 0.000 0.922 155 M CB 1.959 34.535 32.600 -0.041 0.000 1.600 155 M HN 0.534 nan 8.290 nan 0.000 0.433 156 V N 6.717 126.729 119.914 0.164 0.000 2.293 156 V HA 0.364 3.204 4.120 -2.134 0.000 0.275 156 V C -0.148 176.086 176.094 0.233 0.000 1.021 156 V CA -0.580 61.807 62.300 0.145 0.000 0.815 156 V CB 0.939 32.869 31.823 0.178 0.000 1.025 156 V HN 0.829 nan 8.190 nan 0.000 0.448 157 L N 7.150 128.443 121.223 0.117 0.000 2.395 157 L HA 0.386 3.446 4.340 -2.134 0.000 0.269 157 L C -2.137 174.850 176.870 0.194 0.000 1.133 157 L CA -1.628 53.299 54.840 0.144 0.000 0.812 157 L CB 1.171 43.241 42.059 0.019 0.000 1.125 157 L HN 0.364 nan 8.230 nan 0.000 0.452 158 P HA 0.093 nan 4.420 nan 0.000 0.269 158 P C 0.038 177.437 177.300 0.164 0.000 1.215 158 P CA -0.179 63.000 63.100 0.133 0.000 0.780 158 P CB 0.519 32.259 31.700 0.067 0.000 0.898 159 R N 2.070 122.638 120.500 0.115 0.000 2.159 159 R HA -0.138 2.921 4.340 -2.134 0.000 0.237 159 R C 1.391 177.701 176.300 0.016 0.000 1.131 159 R CA 1.236 57.365 56.100 0.049 0.000 0.982 159 R CB -0.234 30.061 30.300 -0.008 0.000 0.868 159 R HN 0.626 nan 8.270 nan 0.000 0.453 160 E N 0.587 120.815 120.200 0.046 0.000 2.465 160 E HA 0.126 3.196 4.350 -2.134 0.000 0.191 160 E C 0.722 177.408 176.600 0.143 0.000 1.053 160 E CA 0.574 57.019 56.400 0.075 0.000 0.869 160 E CB 0.123 29.862 29.700 0.064 0.000 0.977 160 E HN 0.278 nan 8.360 nan 0.000 0.483 161 G N 1.170 110.029 108.800 0.097 0.000 2.796 161 G HA2 -0.229 2.451 3.960 -2.134 0.000 0.571 161 G HA3 -0.229 2.451 3.960 -2.134 0.000 0.571 161 G C -0.514 174.379 174.900 -0.012 0.000 1.370 161 G CA -0.350 44.760 45.100 0.018 0.000 0.856 161 G HN 0.198 nan 8.290 nan 0.000 0.538 162 L N 0.640 121.750 121.223 -0.189 0.000 2.439 162 L HA 0.576 3.635 4.340 -2.134 0.000 0.269 162 L C 0.650 177.363 176.870 -0.262 0.000 1.179 162 L CA -0.205 54.469 54.840 -0.277 0.000 0.828 162 L CB 0.810 42.652 42.059 -0.361 0.000 1.106 162 L HN 0.697 nan 8.230 nan 0.000 0.467 163 H N -0.924 118.061 119.070 -0.142 0.000 2.980 163 H HA 0.275 3.550 4.556 -2.135 0.000 0.367 163 H C -0.733 174.563 175.328 -0.053 0.000 1.206 163 H CA -0.923 55.059 56.048 -0.110 0.000 1.126 163 H CB 1.390 31.113 29.762 -0.065 0.000 1.838 163 H HN 0.617 nan 8.280 nan 0.000 0.552 164 D N -0.025 120.328 120.400 -0.078 0.000 2.403 164 D HA 0.111 3.471 4.640 -2.134 0.000 0.278 164 D C 1.636 177.956 176.300 0.033 0.000 1.230 164 D CA -0.122 53.788 54.000 -0.149 0.000 1.062 164 D CB -0.210 40.391 40.800 -0.332 0.000 1.119 164 D HN 0.638 nan 8.370 nan 0.000 0.557 165 G N -1.406 107.413 108.800 0.031 0.000 2.471 165 G HA2 -0.179 2.501 3.960 -2.134 0.000 0.219 165 G HA3 -0.179 2.501 3.960 -2.134 0.000 0.219 165 G C 0.900 175.825 174.900 0.042 0.000 1.125 165 G CA 0.248 45.378 45.100 0.050 0.000 0.775 165 G HN 0.427 nan 8.290 nan 0.000 0.548 166 K N -0.141 120.279 120.400 0.033 0.000 2.861 166 K HA 0.358 3.398 4.320 -2.134 0.000 0.210 166 K C 1.218 177.836 176.600 0.031 0.000 1.112 166 K CA 0.171 56.473 56.287 0.026 0.000 1.076 166 K CB 0.737 33.248 32.500 0.020 0.000 0.853 166 K HN 0.207 nan 8.250 nan 0.000 0.463 167 G N 1.484 110.315 108.800 0.052 0.000 2.234 167 G HA2 -0.332 2.348 3.960 -2.134 0.000 0.260 167 G HA3 -0.332 2.348 3.960 -2.134 0.000 0.260 167 G C 0.223 175.244 174.900 0.201 0.000 0.987 167 G CA 0.263 45.418 45.100 0.092 0.000 0.625 167 G HN 0.284 nan 8.290 nan 0.000 0.532 168 K N 1.718 122.158 120.400 0.067 0.000 2.451 168 K HA 0.611 3.650 4.320 -2.134 0.000 0.280 168 K C 0.886 177.396 176.600 -0.150 0.000 1.020 168 K CA 0.683 56.957 56.287 -0.023 0.000 1.008 168 K CB 0.455 32.910 32.500 -0.074 0.000 0.917 168 K HN 0.851 nan 8.250 nan 0.000 0.478 169 A N 4.752 127.412 122.820 -0.267 0.000 2.462 169 A HA 0.364 3.404 4.320 -2.134 0.000 0.243 169 A C -0.633 176.689 177.584 -0.436 0.000 1.076 169 A CA -0.195 51.497 52.037 -0.576 0.000 0.773 169 A CB -0.044 18.703 19.000 -0.422 0.000 1.010 169 A HN 0.691 nan 8.150 nan 0.000 0.493 170 L N 2.723 123.655 121.223 -0.485 0.000 2.377 170 L HA 0.352 3.412 4.340 -2.134 0.000 0.270 170 L C -0.433 176.328 176.870 -0.183 0.000 0.991 170 L CA -0.236 54.330 54.840 -0.457 0.000 0.851 170 L CB 1.963 43.541 42.059 -0.801 0.000 1.218 170 L HN 0.696 nan 8.230 nan 0.000 0.420 171 T N 1.593 116.141 114.554 -0.010 0.000 2.758 171 T HA 0.458 3.528 4.350 -2.134 0.000 0.285 171 T C -0.578 174.253 174.700 0.217 0.000 0.981 171 T CA -0.394 61.700 62.100 -0.010 0.000 0.965 171 T CB 0.583 69.394 68.868 -0.094 0.000 0.927 171 T HN 0.289 nan 8.240 nan 0.000 0.448 172 Y N 0.594 121.028 120.300 0.223 0.000 2.334 172 Y HA 0.537 3.808 4.550 -2.132 0.000 0.328 172 Y C 0.655 176.555 175.900 -0.000 0.000 1.130 172 Y CA -1.376 56.766 58.100 0.070 0.000 1.163 172 Y CB 0.570 39.041 38.460 0.019 0.000 1.207 172 Y HN 0.425 nan 8.280 nan 0.000 0.471 173 D N 1.761 122.247 120.400 0.144 0.000 2.213 173 D HA 0.033 3.392 4.640 -2.134 0.000 0.205 173 D C -0.159 176.213 176.300 0.120 0.000 0.961 173 D CA 1.161 55.212 54.000 0.085 0.000 0.853 173 D CB 0.344 41.178 40.800 0.058 0.000 0.967 173 D HN 0.611 nan 8.370 nan 0.000 0.496 174 K N -0.097 120.388 120.400 0.142 0.000 2.512 174 K HA 0.616 3.656 4.320 -2.134 0.000 0.263 174 K C -1.000 175.556 176.600 -0.073 0.000 0.966 174 K CA -0.676 55.625 56.287 0.023 0.000 0.851 174 K CB 3.290 35.769 32.500 -0.035 0.000 1.395 174 K HN -0.139 nan 8.250 nan 0.000 0.440 175 I N 1.313 121.727 120.570 -0.261 0.000 2.619 175 I HA 0.457 3.346 4.170 -2.134 0.000 0.292 175 I C -1.874 173.993 176.117 -0.416 0.000 1.100 175 I CA -0.674 60.432 61.300 -0.323 0.000 1.043 175 I CB 1.298 39.097 38.000 -0.335 0.000 1.239 175 I HN 0.580 nan 8.210 nan 0.000 0.420 176 Y N 6.076 126.350 120.300 -0.042 0.000 2.499 176 Y HA 0.460 3.729 4.550 -2.135 0.000 0.347 176 Y C -1.217 174.670 175.900 -0.023 0.000 0.987 176 Y CA -0.573 57.476 58.100 -0.085 0.000 1.044 176 Y CB 1.877 40.241 38.460 -0.160 0.000 1.245 176 Y HN 0.435 nan 8.280 nan 0.000 0.461 177 Y N 2.325 122.611 120.300 -0.022 0.000 2.328 177 Y HA 0.684 3.952 4.550 -2.138 0.000 0.333 177 Y C -1.570 174.235 175.900 -0.158 0.000 0.958 177 Y CA -1.869 56.183 58.100 -0.081 0.000 1.167 177 Y CB 0.924 39.344 38.460 -0.066 0.000 1.151 177 Y HN 0.356 nan 8.280 nan 0.000 0.470 178 V N 6.446 126.066 119.914 -0.489 0.000 2.328 178 V HA 0.571 3.411 4.120 -2.134 0.000 0.278 178 V C 0.472 176.011 176.094 -0.926 0.000 1.021 178 V CA -0.459 61.393 62.300 -0.746 0.000 0.838 178 V CB 1.140 32.509 31.823 -0.757 0.000 0.999 178 V HN 0.995 nan 8.190 nan 0.000 0.447 179 G N 3.492 111.758 108.800 -0.891 0.000 2.322 179 G HA2 0.547 3.227 3.960 -2.134 0.000 0.309 179 G HA3 0.547 3.227 3.960 -2.134 0.000 0.309 179 G C -0.550 174.181 174.900 -0.281 0.000 1.121 179 G CA -0.321 44.429 45.100 -0.583 0.000 0.886 179 G HN 0.714 nan 8.290 nan 0.000 0.447 180 E N 1.338 121.451 120.200 -0.145 0.000 2.175 180 E HA 0.462 3.531 4.350 -2.134 0.000 0.278 180 E C -0.718 175.855 176.600 -0.045 0.000 0.969 180 E CA -0.682 55.770 56.400 0.087 0.000 0.796 180 E CB 1.295 31.190 29.700 0.326 0.000 1.104 180 E HN 0.355 nan 8.360 nan 0.000 0.395 181 Q N 3.423 123.141 119.800 -0.137 0.000 2.337 181 Q HA 0.218 3.278 4.340 -2.134 0.000 0.270 181 Q C -1.856 173.891 176.000 -0.421 0.000 1.043 181 Q CA -0.827 54.767 55.803 -0.347 0.000 0.794 181 Q CB 1.405 29.785 28.738 -0.597 0.000 1.281 181 Q HN 0.558 nan 8.270 nan 0.000 0.446 182 D N 3.255 123.445 120.400 -0.351 0.000 2.232 182 D HA 0.325 3.684 4.640 -2.134 0.000 0.242 182 D C -0.816 175.247 176.300 -0.395 0.000 1.093 182 D CA -0.155 53.660 54.000 -0.308 0.000 0.845 182 D CB 0.507 41.227 40.800 -0.134 0.000 1.124 182 D HN 0.228 nan 8.370 nan 0.000 0.467 183 F N 0.980 120.772 119.950 -0.263 0.000 2.507 183 F HA 0.377 3.627 4.527 -2.128 0.000 0.327 183 F C -0.451 175.105 175.800 -0.406 0.000 1.068 183 F CA -1.029 56.872 58.000 -0.165 0.000 0.965 183 F CB 1.564 40.480 39.000 -0.140 0.000 1.192 183 F HN 0.196 nan 8.300 nan 0.000 0.476 184 Y N 1.644 122.123 120.300 0.297 0.000 2.749 184 Y HA 0.486 3.752 4.550 -2.140 0.000 0.343 184 Y C -0.669 175.347 175.900 0.194 0.000 1.015 184 Y CA -0.990 57.236 58.100 0.209 0.000 1.270 184 Y CB 1.001 39.555 38.460 0.158 0.000 1.097 184 Y HN 0.143 nan 8.280 nan 0.000 0.571 185 V N 4.471 124.539 119.914 0.256 0.000 2.432 185 V HA 0.365 3.205 4.120 -2.134 0.000 0.275 185 V C -2.164 174.142 176.094 0.353 0.000 1.043 185 V CA -2.269 60.167 62.300 0.227 0.000 0.925 185 V CB 1.216 33.022 31.823 -0.029 0.000 0.985 185 V HN 0.410 nan 8.190 nan 0.000 0.466 186 P HA 0.345 nan 4.420 nan 0.000 0.271 186 P C -0.466 177.006 177.300 0.286 0.000 1.216 186 P CA -0.169 63.104 63.100 0.288 0.000 0.776 186 P CB 0.615 32.497 31.700 0.303 0.000 0.881 187 R N 1.506 122.104 120.500 0.162 0.000 2.711 187 R HA 0.363 3.422 4.340 -2.134 0.000 0.284 187 R C -0.161 176.149 176.300 0.017 0.000 0.968 187 R CA -0.813 55.310 56.100 0.038 0.000 0.924 187 R CB 1.132 31.378 30.300 -0.089 0.000 1.162 187 R HN 0.511 nan 8.270 nan 0.000 0.465 188 D N 0.251 120.639 120.400 -0.020 0.000 2.411 188 D HA -0.011 3.349 4.640 -2.134 0.000 0.251 188 D C 0.461 176.744 176.300 -0.027 0.000 1.201 188 D CA -0.567 53.423 54.000 -0.017 0.000 0.996 188 D CB 0.582 41.364 40.800 -0.029 0.000 1.101 188 D HN 0.466 nan 8.370 nan 0.000 0.504 189 E N -0.387 119.802 120.200 -0.018 0.000 2.339 189 E HA -0.259 2.811 4.350 -2.134 0.000 0.201 189 E C 0.498 177.079 176.600 -0.030 0.000 1.015 189 E CA 1.414 57.803 56.400 -0.019 0.000 0.841 189 E CB -0.872 28.820 29.700 -0.013 0.000 0.754 189 E HN 0.588 nan 8.360 nan 0.000 0.508 190 N N -0.430 118.245 118.700 -0.041 0.000 2.280 190 N HA 0.171 3.631 4.740 -2.134 0.000 0.192 190 N C 0.508 175.974 175.510 -0.073 0.000 1.109 190 N CA 0.164 53.184 53.050 -0.049 0.000 0.855 190 N CB 0.727 39.187 38.487 -0.045 0.000 0.974 190 N HN 0.341 nan 8.380 nan 0.000 0.482 191 G N 1.343 110.088 108.800 -0.092 0.000 2.132 191 G HA2 -0.270 2.409 3.960 -2.134 0.000 0.234 191 G HA3 -0.270 2.409 3.960 -2.134 0.000 0.234 191 G C -0.138 174.617 174.900 -0.242 0.000 0.989 191 G CA -0.032 44.982 45.100 -0.144 0.000 0.676 191 G HN 0.216 nan 8.290 nan 0.000 0.522 192 K N -0.409 119.872 120.400 -0.198 0.000 2.123 192 K HA 0.514 3.553 4.320 -2.134 0.000 0.259 192 K C -0.193 176.288 176.600 -0.199 0.000 0.960 192 K CA -0.896 55.256 56.287 -0.226 0.000 0.872 192 K CB 1.130 33.569 32.500 -0.102 0.000 1.079 192 K HN 0.199 nan 8.250 nan 0.000 0.440 193 Y N 2.243 122.549 120.300 0.010 0.000 2.544 193 Y HA -0.021 3.248 4.550 -2.135 0.000 0.330 193 Y C 0.687 176.571 175.900 -0.027 0.000 1.136 193 Y CA 0.042 58.152 58.100 0.017 0.000 1.417 193 Y CB 0.369 38.849 38.460 0.033 0.000 1.229 193 Y HN 0.219 nan 8.280 nan 0.000 0.532 194 K N 4.186 124.658 120.400 0.120 0.000 2.168 194 K HA 0.332 3.371 4.320 -2.134 0.000 0.258 194 K C -0.461 176.021 176.600 -0.195 0.000 1.010 194 K CA -0.693 55.535 56.287 -0.097 0.000 0.929 194 K CB 0.810 33.199 32.500 -0.185 0.000 0.998 194 K HN 0.532 nan 8.250 nan 0.000 0.479 195 K N 1.462 121.639 120.400 -0.372 0.000 2.281 195 K HA 0.426 3.465 4.320 -2.134 0.000 0.242 195 K C -1.199 175.090 176.600 -0.518 0.000 0.971 195 K CA -0.801 55.325 56.287 -0.267 0.000 0.834 195 K CB 1.338 33.775 32.500 -0.105 0.000 1.181 195 K HN 0.382 nan 8.250 nan 0.000 0.435 196 Y N 0.002 120.406 120.300 0.175 0.000 2.581 196 Y HA 0.106 3.375 4.550 -2.134 0.000 0.345 196 Y C 0.714 176.774 175.900 0.267 0.000 1.036 196 Y CA -0.843 57.366 58.100 0.182 0.000 1.042 196 Y CB 1.588 40.138 38.460 0.150 0.000 1.289 196 Y HN 0.582 nan 8.280 nan 0.000 0.471 197 E N 1.163 121.538 120.200 0.292 0.000 2.030 197 E HA 0.241 3.310 4.350 -2.134 0.000 0.189 197 E C 0.129 176.803 176.600 0.124 0.000 0.974 197 E CA 0.915 57.433 56.400 0.196 0.000 0.807 197 E CB -0.040 29.728 29.700 0.115 0.000 0.771 197 E HN 0.512 nan 8.360 nan 0.000 0.451 198 A N 0.456 123.245 122.820 -0.051 0.000 2.354 198 A HA 0.546 3.586 4.320 -2.134 0.000 0.321 198 A C -2.013 175.278 177.584 -0.488 0.000 1.125 198 A CA -1.705 50.205 52.037 -0.211 0.000 0.799 198 A CB 0.915 19.880 19.000 -0.058 0.000 1.293 198 A HN -0.110 nan 8.150 nan 0.000 0.452 199 P HA -0.145 nan 4.420 nan 0.000 0.215 199 P C 1.682 179.046 177.300 0.108 0.000 1.157 199 P CA 2.271 65.245 63.100 -0.209 0.000 0.874 199 P CB 0.141 31.819 31.700 -0.036 0.000 0.790 200 G N -0.187 108.677 108.800 0.106 0.000 2.462 200 G HA2 -0.247 2.433 3.960 -2.134 0.000 0.220 200 G HA3 -0.247 2.433 3.960 -2.134 0.000 0.220 200 G C 1.087 175.953 174.900 -0.057 0.000 1.121 200 G CA 0.915 46.053 45.100 0.062 0.000 0.758 200 G HN 0.234 nan 8.290 nan 0.000 0.559 201 D N 0.670 121.021 120.400 -0.081 0.000 2.348 201 D HA 0.066 3.426 4.640 -2.134 0.000 0.216 201 D C 2.382 178.486 176.300 -0.327 0.000 0.970 201 D CA 0.884 54.835 54.000 -0.082 0.000 0.889 201 D CB 0.099 40.932 40.800 0.055 0.000 0.912 201 D HN 0.406 nan 8.370 nan 0.000 0.524 202 A N -0.374 122.117 122.820 -0.548 0.000 2.267 202 A HA 0.019 3.059 4.320 -2.134 0.000 0.213 202 A C 1.730 179.030 177.584 -0.473 0.000 1.192 202 A CA -0.266 51.142 52.037 -1.048 0.000 0.851 202 A CB -0.346 18.096 19.000 -0.930 0.000 0.881 202 A HN 0.174 nan 8.150 nan 0.000 0.494 203 Y N 1.165 121.156 120.300 -0.515 0.000 2.030 203 Y HA -0.335 2.934 4.550 -2.134 0.000 0.274 203 Y C 2.365 177.962 175.900 -0.506 0.000 1.153 203 Y CA 2.641 60.276 58.100 -0.774 0.000 1.115 203 Y CB -0.199 37.665 38.460 -0.992 0.000 0.969 203 Y HN 0.484 nan 8.280 nan 0.000 0.488 204 E N -0.107 119.894 120.200 -0.331 0.000 2.070 204 E HA -0.279 2.791 4.350 -2.134 0.000 0.197 204 E C 1.737 178.176 176.600 -0.269 0.000 1.004 204 E CA 1.984 58.207 56.400 -0.295 0.000 0.805 204 E CB -0.275 29.364 29.700 -0.101 0.000 0.744 204 E HN 0.525 nan 8.360 nan 0.000 0.451 205 D N -0.523 119.768 120.400 -0.182 0.000 2.144 205 D HA -0.105 3.254 4.640 -2.134 0.000 0.200 205 D C 1.908 178.157 176.300 -0.085 0.000 0.978 205 D CA 1.578 55.535 54.000 -0.071 0.000 0.833 205 D CB -0.433 40.409 40.800 0.070 0.000 0.961 205 D HN 0.220 nan 8.370 nan 0.000 0.470 206 T N 0.247 114.697 114.554 -0.174 0.000 2.777 206 T HA -0.074 2.996 4.350 -2.134 0.000 0.266 206 T C 2.253 176.847 174.700 -0.176 0.000 1.040 206 T CA 0.573 62.617 62.100 -0.093 0.000 1.141 206 T CB -0.303 68.542 68.868 -0.038 0.000 0.868 206 T HN -0.039 nan 8.240 nan 0.000 0.444 207 V N 2.874 122.544 119.914 -0.408 0.000 2.324 207 V HA -0.271 2.568 4.120 -2.134 0.000 0.250 207 V C 2.529 178.496 176.094 -0.211 0.000 1.060 207 V CA 2.150 64.216 62.300 -0.389 0.000 1.042 207 V CB -0.670 30.809 31.823 -0.573 0.000 0.650 207 V HN 0.677 nan 8.190 nan 0.000 0.450 208 K N -0.164 120.143 120.400 -0.156 0.000 2.211 208 K HA -0.078 2.962 4.320 -2.134 0.000 0.203 208 K C 1.869 178.456 176.600 -0.023 0.000 1.050 208 K CA 1.512 57.753 56.287 -0.077 0.000 0.945 208 K CB -0.472 31.998 32.500 -0.051 0.000 0.732 208 K HN 0.330 nan 8.250 nan 0.000 0.451 209 V N 1.832 121.753 119.914 0.013 0.000 2.379 209 V HA -0.174 2.666 4.120 -2.134 0.000 0.245 209 V C 2.461 178.610 176.094 0.092 0.000 1.044 209 V CA 1.716 64.081 62.300 0.108 0.000 1.036 209 V CB -0.473 31.477 31.823 0.212 0.000 0.664 209 V HN 0.319 nan 8.190 nan 0.000 0.453 210 M N -0.505 119.050 119.600 -0.076 0.000 2.106 210 M HA -0.227 2.973 4.480 -2.134 0.000 0.259 210 M C 2.355 178.545 176.300 -0.184 0.000 1.068 210 M CA 1.907 56.991 55.300 -0.359 0.000 1.100 210 M CB -0.513 31.839 32.600 -0.413 0.000 1.351 210 M HN 0.173 nan 8.290 nan 0.000 0.404 211 R N -0.252 120.187 120.500 -0.101 0.000 2.241 211 R HA -0.095 2.964 4.340 -2.134 0.000 0.224 211 R C 2.101 178.397 176.300 -0.008 0.000 1.101 211 R CA 1.681 57.748 56.100 -0.055 0.000 0.995 211 R CB -0.591 29.679 30.300 -0.050 0.000 0.870 211 R HN 0.543 nan 8.270 nan 0.000 0.463 212 T N -1.919 112.652 114.554 0.028 0.000 3.113 212 T HA 0.093 3.163 4.350 -2.134 0.000 0.256 212 T C 1.123 175.874 174.700 0.085 0.000 1.131 212 T CA 0.109 62.243 62.100 0.057 0.000 1.074 212 T CB -0.104 68.812 68.868 0.080 0.000 0.944 212 T HN 0.277 nan 8.240 nan 0.000 0.516 213 L N 0.173 121.454 121.223 0.097 0.000 4.367 213 L HA -0.151 2.909 4.340 -2.134 0.000 0.424 213 L C -0.433 176.572 176.870 0.225 0.000 1.152 213 L CA 0.695 55.620 54.840 0.142 0.000 0.974 213 L CB -2.800 39.308 42.059 0.082 0.000 2.012 213 L HN 0.388 nan 8.230 nan 0.000 0.922 214 T N 1.034 115.741 114.554 0.254 0.000 2.809 214 T HA 0.463 3.533 4.350 -2.134 0.000 0.296 214 T C -2.022 172.756 174.700 0.130 0.000 1.015 214 T CA -0.978 61.221 62.100 0.165 0.000 0.954 214 T CB 1.978 70.906 68.868 0.100 0.000 0.950 214 T HN 0.025 nan 8.240 nan 0.000 0.450 215 P HA 0.192 nan 4.420 nan 0.000 0.276 215 P C 0.874 178.064 177.300 -0.183 0.000 1.244 215 P CA -0.388 62.434 63.100 -0.464 0.000 0.801 215 P CB 0.985 32.331 31.700 -0.590 0.000 1.006 216 T N -2.082 112.401 114.554 -0.118 0.000 3.051 216 T HA 0.075 3.145 4.350 -2.134 0.000 0.255 216 T C 0.227 174.787 174.700 -0.234 0.000 1.085 216 T CA 0.740 62.828 62.100 -0.021 0.000 1.109 216 T CB -0.480 68.516 68.868 0.214 0.000 0.921 216 T HN 0.513 nan 8.240 nan 0.000 0.488 217 H N -0.765 118.237 119.070 -0.113 0.000 2.930 217 H HA 0.705 3.980 4.556 -2.135 0.000 0.371 217 H C -1.550 173.705 175.328 -0.121 0.000 1.169 217 H CA -0.846 55.152 56.048 -0.083 0.000 1.157 217 H CB 2.322 32.075 29.762 -0.015 0.000 1.789 217 H HN 0.027 nan 8.280 nan 0.000 0.547 218 V N 3.121 123.009 119.914 -0.043 0.000 2.462 218 V HA 0.479 3.318 4.120 -2.134 0.000 0.288 218 V C -0.573 175.396 176.094 -0.208 0.000 1.020 218 V CA -0.759 61.454 62.300 -0.145 0.000 0.857 218 V CB 1.302 33.016 31.823 -0.181 0.000 1.013 218 V HN 0.674 nan 8.190 nan 0.000 0.431 219 V N 1.119 120.928 119.914 -0.174 0.000 3.074 219 V HA 0.795 3.634 4.120 -2.134 0.000 0.314 219 V C -1.115 174.898 176.094 -0.135 0.000 1.117 219 V CA -0.833 61.342 62.300 -0.208 0.000 1.014 219 V CB 2.486 34.299 31.823 -0.017 0.000 1.057 219 V HN 0.400 nan 8.190 nan 0.000 0.438 220 F N 1.316 121.199 119.950 -0.111 0.000 2.422 220 F HA 0.563 3.805 4.527 -2.142 0.000 0.333 220 F C 1.264 176.973 175.800 -0.152 0.000 1.095 220 F CA -0.796 57.108 58.000 -0.160 0.000 1.038 220 F CB 0.638 39.546 39.000 -0.152 0.000 1.156 220 F HN 0.933 nan 8.300 nan 0.000 0.483 221 N N 1.426 120.128 118.700 0.004 0.000 2.721 221 N HA -0.248 3.212 4.740 -2.134 0.000 0.249 221 N C 1.045 176.554 175.510 -0.002 0.000 1.072 221 N CA 0.694 53.710 53.050 -0.057 0.000 0.710 221 N CB -0.667 37.771 38.487 -0.081 0.000 0.993 221 N HN 1.163 nan 8.380 nan 0.000 0.547 222 G N -2.041 106.781 108.800 0.036 0.000 2.205 222 G HA2 -0.081 2.598 3.960 -2.134 0.000 0.261 222 G HA3 -0.081 2.598 3.960 -2.134 0.000 0.261 222 G C 0.005 174.965 174.900 0.100 0.000 0.980 222 G CA 0.797 45.962 45.100 0.108 0.000 0.632 222 G HN 1.378 nan 8.290 nan 0.000 0.533 223 A N -1.358 121.488 122.820 0.042 0.000 2.605 223 A HA 0.760 3.800 4.320 -2.134 0.000 0.294 223 A C -0.155 177.413 177.584 -0.026 0.000 1.062 223 A CA 0.100 52.134 52.037 -0.004 0.000 0.682 223 A CB 1.107 20.086 19.000 -0.035 0.000 1.278 223 A HN 1.440 nan 8.150 nan 0.000 0.410 224 V N 1.403 121.298 119.914 -0.031 0.000 2.694 224 V HA 0.375 3.215 4.120 -2.134 0.000 0.306 224 V C 1.755 177.809 176.094 -0.066 0.000 1.054 224 V CA 1.936 64.202 62.300 -0.056 0.000 1.161 224 V CB 0.556 32.365 31.823 -0.023 0.000 0.916 224 V HN 2.460 nan 8.190 nan 0.000 0.490 225 G N 3.707 112.448 108.800 -0.099 0.000 2.180 225 G HA2 -0.284 2.395 3.960 -2.134 0.000 0.263 225 G HA3 -0.284 2.395 3.960 -2.134 0.000 0.263 225 G C 1.026 175.877 174.900 -0.083 0.000 0.989 225 G CA 0.667 45.705 45.100 -0.103 0.000 0.692 225 G HN 1.456 nan 8.290 nan 0.000 0.526 226 A N -0.737 122.047 122.820 -0.061 0.000 2.024 226 A HA 0.290 3.330 4.320 -2.134 0.000 0.220 226 A C 1.860 179.406 177.584 -0.063 0.000 1.164 226 A CA 1.613 53.623 52.037 -0.045 0.000 0.643 226 A CB -0.093 18.891 19.000 -0.026 0.000 0.806 226 A HN 0.948 nan 8.150 nan 0.000 0.451 227 L N 0.671 121.845 121.223 -0.082 0.000 3.154 227 L HA 0.210 3.269 4.340 -2.134 0.000 0.266 227 L C 0.328 177.101 176.870 -0.161 0.000 1.300 227 L CA -0.060 54.704 54.840 -0.126 0.000 1.028 227 L CB 0.148 42.123 42.059 -0.140 0.000 1.412 227 L HN 0.429 nan 8.230 nan 0.000 0.564 228 T N -4.414 110.040 114.554 -0.167 0.000 2.888 228 T HA 0.808 3.878 4.350 -2.134 0.000 0.288 228 T C 0.776 175.463 174.700 -0.022 0.000 1.063 228 T CA 0.061 62.021 62.100 -0.234 0.000 1.010 228 T CB 2.470 71.052 68.868 -0.476 0.000 1.214 228 T HN 0.277 nan 8.240 nan 0.000 0.533 229 G N 1.383 110.263 108.800 0.133 0.000 2.591 229 G HA2 -0.322 2.357 3.960 -2.134 0.000 0.298 229 G HA3 -0.322 2.357 3.960 -2.134 0.000 0.298 229 G C 0.435 175.380 174.900 0.074 0.000 1.195 229 G CA 0.787 45.954 45.100 0.111 0.000 0.989 229 G HN 0.808 nan 8.290 nan 0.000 0.551 230 D N 0.997 121.425 120.400 0.046 0.000 2.310 230 D HA 0.055 3.415 4.640 -2.134 0.000 0.212 230 D C 2.069 178.389 176.300 0.034 0.000 0.965 230 D CA 1.178 55.202 54.000 0.040 0.000 0.879 230 D CB -0.021 40.800 40.800 0.034 0.000 0.921 230 D HN 0.532 nan 8.370 nan 0.000 0.510 231 K N 0.294 120.704 120.400 0.015 0.000 2.437 231 K HA 0.348 3.388 4.320 -2.134 0.000 0.205 231 K C 0.204 176.766 176.600 -0.063 0.000 1.026 231 K CA -0.316 55.970 56.287 -0.001 0.000 1.153 231 K CB 1.031 33.526 32.500 -0.009 0.000 0.863 231 K HN -0.038 nan 8.250 nan 0.000 0.502 232 A N 1.223 124.015 122.820 -0.046 0.000 2.462 232 A HA 0.196 3.236 4.320 -2.134 0.000 0.243 232 A C 0.228 177.661 177.584 -0.251 0.000 1.076 232 A CA -0.145 51.827 52.037 -0.109 0.000 0.773 232 A CB 0.082 19.094 19.000 0.020 0.000 1.010 232 A HN 0.253 nan 8.150 nan 0.000 0.493 233 M N 1.691 120.942 119.600 -0.582 0.000 2.243 233 M HA 0.308 3.508 4.480 -2.134 0.000 0.341 233 M C 0.800 176.777 176.300 -0.539 0.000 1.130 233 M CA 0.344 55.078 55.300 -0.943 0.000 1.162 233 M CB 0.885 32.269 32.600 -2.026 0.000 1.497 233 M HN 0.887 nan 8.290 nan 0.000 0.456 234 T N -0.324 114.127 114.554 -0.170 0.000 2.930 234 T HA 0.963 4.033 4.350 -2.134 0.000 0.290 234 T C -0.781 174.042 174.700 0.205 0.000 1.052 234 T CA -0.813 61.327 62.100 0.067 0.000 1.017 234 T CB 2.115 71.044 68.868 0.102 0.000 1.137 234 T HN 0.903 nan 8.240 nan 0.000 0.511 235 A N 0.199 123.052 122.820 0.055 0.000 2.540 235 A HA 0.925 3.964 4.320 -2.134 0.000 0.291 235 A C -1.294 176.235 177.584 -0.093 0.000 1.083 235 A CA -0.672 51.353 52.037 -0.020 0.000 0.650 235 A CB 0.653 19.523 19.000 -0.216 0.000 1.292 235 A HN 1.844 nan 8.150 nan 0.000 0.435 236 A N -0.396 122.394 122.820 -0.049 0.000 2.454 236 A HA 0.726 3.766 4.320 -2.134 0.000 0.302 236 A C -0.425 177.175 177.584 0.027 0.000 1.079 236 A CA -0.494 51.538 52.037 -0.008 0.000 0.731 236 A CB 1.055 20.074 19.000 0.032 0.000 1.299 236 A HN 1.734 nan 8.150 nan 0.000 0.413 237 V N 1.384 121.333 119.914 0.059 0.000 2.694 237 V HA 0.370 3.210 4.120 -2.134 0.000 0.306 237 V C 1.623 177.761 176.094 0.072 0.000 1.054 237 V CA 2.314 64.673 62.300 0.098 0.000 1.161 237 V CB 0.401 32.278 31.823 0.089 0.000 0.916 237 V HN 2.153 nan 8.190 nan 0.000 0.490 238 G N 3.645 112.484 108.800 0.066 0.000 2.234 238 G HA2 -0.200 2.480 3.960 -2.134 0.000 0.235 238 G HA3 -0.200 2.480 3.960 -2.134 0.000 0.235 238 G C 0.127 175.050 174.900 0.039 0.000 0.997 238 G CA 0.148 45.269 45.100 0.035 0.000 0.623 238 G HN 0.654 nan 8.290 nan 0.000 0.514 239 E N 0.982 121.226 120.200 0.073 0.000 2.354 239 E HA 0.441 3.511 4.350 -2.134 0.000 0.269 239 E C -0.007 176.618 176.600 0.042 0.000 1.036 239 E CA -0.072 56.372 56.400 0.074 0.000 0.876 239 E CB 0.600 30.362 29.700 0.103 0.000 1.009 239 E HN 0.296 nan 8.360 nan 0.000 0.416 240 K N 1.864 122.253 120.400 -0.019 0.000 2.240 240 K HA 0.369 3.409 4.320 -2.134 0.000 0.271 240 K C -1.012 175.441 176.600 -0.244 0.000 1.018 240 K CA -0.494 55.667 56.287 -0.210 0.000 0.874 240 K CB 1.480 33.909 32.500 -0.118 0.000 1.098 240 K HN 0.155 nan 8.250 nan 0.000 0.458 241 V N 4.028 123.731 119.914 -0.352 0.000 2.604 241 V HA 0.373 3.213 4.120 -2.134 0.000 0.305 241 V C -0.907 175.009 176.094 -0.297 0.000 1.043 241 V CA -1.081 61.127 62.300 -0.152 0.000 0.888 241 V CB 1.723 33.649 31.823 0.172 0.000 0.995 241 V HN 0.555 nan 8.190 nan 0.000 0.429 242 L N 5.844 126.943 121.223 -0.207 0.000 2.313 242 L HA 0.664 3.724 4.340 -2.134 0.000 0.283 242 L C -0.696 176.165 176.870 -0.015 0.000 1.013 242 L CA 0.150 54.905 54.840 -0.141 0.000 0.816 242 L CB 1.137 42.957 42.059 -0.398 0.000 1.236 242 L HN 0.562 nan 8.230 nan 0.000 0.419 243 I N 6.083 126.717 120.570 0.106 0.000 2.382 243 I HA 0.353 3.243 4.170 -2.134 0.000 0.285 243 I C -0.628 175.613 176.117 0.206 0.000 1.007 243 I CA -0.831 60.558 61.300 0.148 0.000 1.142 243 I CB 1.665 39.733 38.000 0.113 0.000 1.289 243 I HN 0.244 nan 8.210 nan 0.000 0.453 244 V N 5.702 125.727 119.914 0.185 0.000 2.509 244 V HA 0.286 3.126 4.120 -2.134 0.000 0.284 244 V C -0.459 175.833 176.094 0.330 0.000 1.047 244 V CA -0.408 62.034 62.300 0.237 0.000 0.952 244 V CB 1.281 33.194 31.823 0.151 0.000 0.988 244 V HN 0.655 nan 8.190 nan 0.000 0.469 245 H N 2.508 121.720 119.070 0.237 0.000 2.667 245 H HA 0.675 3.958 4.556 -2.122 0.000 0.353 245 H C -0.354 175.073 175.328 0.165 0.000 1.072 245 H CA -0.182 55.978 56.048 0.186 0.000 1.214 245 H CB 1.671 31.565 29.762 0.220 0.000 1.600 245 H HN 0.804 nan 8.280 nan 0.000 0.527 246 S N 4.540 120.410 115.700 0.284 0.000 2.570 246 S HA 0.463 3.653 4.470 -2.134 0.000 0.286 246 S C -1.241 173.461 174.600 0.169 0.000 1.099 246 S CA -0.963 57.371 58.200 0.224 0.000 0.913 246 S CB 2.471 65.779 63.200 0.179 0.000 1.085 246 S HN 0.610 nan 8.310 nan 0.000 0.480 247 Q N 0.651 120.511 119.800 0.099 0.000 2.374 247 Q HA 0.498 3.558 4.340 -2.134 0.000 0.250 247 Q C 0.114 176.117 176.000 0.005 0.000 0.918 247 Q CA -0.333 55.497 55.803 0.045 0.000 0.778 247 Q CB 1.649 30.414 28.738 0.045 0.000 1.328 247 Q HN 0.980 nan 8.270 nan 0.000 0.445 248 A N 3.085 125.888 122.820 -0.027 0.000 2.119 248 A HA -0.043 2.996 4.320 -2.134 0.000 0.216 248 A C 1.209 178.753 177.584 -0.066 0.000 1.152 248 A CA 1.615 53.619 52.037 -0.054 0.000 0.708 248 A CB 0.158 19.099 19.000 -0.099 0.000 0.805 248 A HN 0.625 nan 8.150 nan 0.000 0.460 249 N N -1.964 116.714 118.700 -0.037 0.000 2.218 249 N HA 0.142 3.602 4.740 -2.134 0.000 0.224 249 N C 0.201 175.722 175.510 0.018 0.000 1.248 249 N CA 0.017 53.057 53.050 -0.016 0.000 0.875 249 N CB 0.537 39.023 38.487 -0.002 0.000 1.165 249 N HN 0.329 nan 8.380 nan 0.000 0.485 250 R N 0.200 120.708 120.500 0.014 0.000 2.698 250 R HA 0.278 3.338 4.340 -2.134 0.000 0.275 250 R C -1.436 174.848 176.300 -0.027 0.000 1.001 250 R CA -0.644 55.468 56.100 0.021 0.000 0.896 250 R CB 0.970 31.301 30.300 0.051 0.000 1.218 250 R HN 0.024 nan 8.270 nan 0.000 0.462 251 D N 1.111 121.491 120.400 -0.034 0.000 2.449 251 D HA 0.103 3.463 4.640 -2.134 0.000 0.236 251 D C -0.187 176.013 176.300 -0.166 0.000 1.149 251 D CA 0.828 54.727 54.000 -0.168 0.000 0.878 251 D CB 1.410 42.216 40.800 0.010 0.000 1.198 251 D HN 0.415 nan 8.370 nan 0.000 0.446 252 T N -0.337 114.012 114.554 -0.341 0.000 2.843 252 T HA 0.574 3.644 4.350 -2.134 0.000 0.302 252 T C -1.478 173.046 174.700 -0.294 0.000 1.232 252 T CA -1.005 60.963 62.100 -0.219 0.000 1.009 252 T CB 1.038 69.815 68.868 -0.151 0.000 1.254 252 T HN 0.514 nan 8.240 nan 0.000 0.504 253 R N 2.120 122.504 120.500 -0.193 0.000 2.629 253 R HA 0.412 3.472 4.340 -2.134 0.000 0.275 253 R C -3.214 172.844 176.300 -0.404 0.000 1.719 253 R CA -1.807 54.186 56.100 -0.178 0.000 1.472 253 R CB 0.759 31.094 30.300 0.058 0.000 1.237 253 R HN 0.311 nan 8.270 nan 0.000 0.589 254 P HA 0.040 nan 4.420 nan 0.000 0.268 254 P C -0.891 175.588 177.300 -1.368 0.000 1.205 254 P CA -0.070 62.383 63.100 -1.079 0.000 0.771 254 P CB 0.574 31.593 31.700 -1.135 0.000 0.858 255 N N 2.576 120.680 118.700 -0.994 0.000 2.452 255 N HA 0.193 3.653 4.740 -2.134 0.000 0.277 255 N C -2.075 173.266 175.510 -0.280 0.000 1.078 255 N CA -0.515 52.156 53.050 -0.632 0.000 0.947 255 N CB 1.042 39.403 38.487 -0.211 0.000 1.655 255 N HN 0.122 nan 8.380 nan 0.000 0.490 256 L N 5.221 126.432 121.223 -0.020 0.000 2.270 256 L HA 0.550 3.609 4.340 -2.134 0.000 0.286 256 L C -0.330 176.613 176.870 0.121 0.000 1.059 256 L CA -0.434 54.513 54.840 0.178 0.000 0.839 256 L CB -0.153 41.978 42.059 0.120 0.000 1.221 256 L HN 0.485 nan 8.230 nan 0.000 0.431 257 I N 6.225 126.910 120.570 0.192 0.000 2.581 257 I HA 0.258 3.148 4.170 -2.134 0.000 0.285 257 I C 1.405 177.627 176.117 0.175 0.000 1.129 257 I CA 0.911 62.309 61.300 0.164 0.000 1.397 257 I CB 0.083 38.196 38.000 0.188 0.000 1.399 257 I HN 0.893 nan 8.210 nan 0.000 0.537 258 G N 4.172 113.010 108.800 0.063 0.000 2.238 258 G HA2 -0.158 2.522 3.960 -2.134 0.000 0.217 258 G HA3 -0.158 2.522 3.960 -2.134 0.000 0.217 258 G C 0.324 175.279 174.900 0.091 0.000 0.996 258 G CA -0.228 44.880 45.100 0.014 0.000 0.632 258 G HN 0.941 nan 8.290 nan 0.000 0.503 259 G N -1.228 107.551 108.800 -0.035 0.000 3.257 259 G HA2 0.774 3.453 3.960 -2.134 0.000 0.205 259 G HA3 0.774 3.453 3.960 -2.134 0.000 0.205 259 G C -0.738 173.548 174.900 -1.022 0.000 1.234 259 G CA -0.055 44.741 45.100 -0.506 0.000 0.918 259 G HN 0.706 nan 8.290 nan 0.000 0.602 260 H N -2.659 115.944 119.070 -0.779 0.000 2.933 260 H HA 0.550 3.824 4.556 -2.136 0.000 0.310 260 H C -0.234 174.861 175.328 -0.389 0.000 1.351 260 H CA -0.373 55.476 56.048 -0.332 0.000 1.137 260 H CB 1.647 31.337 29.762 -0.120 0.000 1.853 260 H HN 0.793 nan 8.280 nan 0.000 0.539 261 G N 0.200 108.990 108.800 -0.017 0.000 2.655 261 G HA2 0.150 2.830 3.960 -2.134 0.000 0.334 261 G HA3 0.150 2.830 3.960 -2.134 0.000 0.334 261 G C -0.294 174.487 174.900 -0.198 0.000 1.099 261 G CA -0.370 44.519 45.100 -0.352 0.000 1.075 261 G HN 0.557 nan 8.290 nan 0.000 0.463 262 D N 1.172 121.568 120.400 -0.006 0.000 2.104 262 D HA -0.075 3.284 4.640 -2.134 0.000 0.194 262 D C -0.124 175.810 176.300 -0.611 0.000 0.994 262 D CA 1.608 55.494 54.000 -0.190 0.000 0.830 262 D CB 0.094 40.905 40.800 0.019 0.000 0.959 262 D HN 0.498 nan 8.370 nan 0.000 0.452 263 Y N -0.872 119.325 120.300 -0.172 0.000 2.346 263 Y HA 0.454 3.723 4.550 -2.135 0.000 0.332 263 Y C -0.538 175.025 175.900 -0.563 0.000 0.985 263 Y CA -0.863 56.969 58.100 -0.447 0.000 1.112 263 Y CB 2.279 40.391 38.460 -0.580 0.000 1.170 263 Y HN -0.408 nan 8.280 nan 0.000 0.447 264 V N 2.899 122.489 119.914 -0.541 0.000 2.483 264 V HA 0.257 3.096 4.120 -2.134 0.000 0.297 264 V C -1.029 174.834 176.094 -0.383 0.000 1.027 264 V CA -1.100 60.905 62.300 -0.491 0.000 0.855 264 V CB 1.641 33.061 31.823 -0.672 0.000 0.995 264 V HN 0.766 nan 8.190 nan 0.000 0.424 265 W N 3.934 125.228 121.300 -0.009 0.000 2.228 265 W HA 0.394 3.770 4.660 -2.139 0.000 0.364 265 W C 0.989 177.510 176.519 0.004 0.000 0.917 265 W CA -0.408 56.960 57.345 0.039 0.000 1.513 265 W CB 1.074 30.606 29.460 0.120 0.000 1.494 265 W HN 0.816 nan 8.180 nan 0.000 0.346 266 A N 1.660 124.565 122.820 0.142 0.000 1.969 266 A HA -0.185 2.854 4.320 -2.134 0.000 0.218 266 A C 2.098 179.771 177.584 0.148 0.000 1.169 266 A CA 2.263 54.403 52.037 0.172 0.000 0.635 266 A CB -0.534 18.581 19.000 0.192 0.000 0.810 266 A HN 0.469 nan 8.150 nan 0.000 0.445 267 T N -4.431 110.195 114.554 0.119 0.000 3.088 267 T HA 0.348 3.418 4.350 -2.134 0.000 0.259 267 T C 1.482 176.163 174.700 -0.031 0.000 1.122 267 T CA 1.167 63.301 62.100 0.056 0.000 1.095 267 T CB -0.185 68.713 68.868 0.052 0.000 0.930 267 T HN 1.686 nan 8.240 nan 0.000 0.508 268 G N 1.491 110.290 108.800 -0.002 0.000 2.148 268 G HA2 -0.212 2.468 3.960 -2.134 0.000 0.254 268 G HA3 -0.212 2.468 3.960 -2.134 0.000 0.254 268 G C -0.123 174.467 174.900 -0.517 0.000 0.981 268 G CA 0.117 45.101 45.100 -0.194 0.000 0.670 268 G HN 0.611 nan 8.290 nan 0.000 0.528 269 K N -0.054 120.158 120.400 -0.313 0.000 2.307 269 K HA 0.527 3.567 4.320 -2.134 0.000 0.263 269 K C 0.794 177.308 176.600 -0.144 0.000 0.973 269 K CA -1.155 54.906 56.287 -0.377 0.000 0.846 269 K CB 0.791 33.181 32.500 -0.184 0.000 1.100 269 K HN 0.136 nan 8.250 nan 0.000 0.438 270 F N 0.665 120.537 119.950 -0.130 0.000 2.451 270 F HA -0.133 3.115 4.527 -2.131 0.000 0.299 270 F C 1.409 177.249 175.800 0.067 0.000 1.101 270 F CA 0.349 58.260 58.000 -0.148 0.000 1.436 270 F CB 0.136 38.983 39.000 -0.255 0.000 1.074 270 F HN 0.421 nan 8.300 nan 0.000 0.553 271 N N -0.393 118.436 118.700 0.215 0.000 2.461 271 N HA -0.005 3.455 4.740 -2.134 0.000 0.188 271 N C 0.012 175.622 175.510 0.167 0.000 1.134 271 N CA 0.519 53.671 53.050 0.170 0.000 0.878 271 N CB -0.036 38.520 38.487 0.115 0.000 0.972 271 N HN -0.009 nan 8.380 nan 0.000 0.456 272 T N 2.877 117.556 114.554 0.209 0.000 2.743 272 T HA 0.323 3.392 4.350 -2.134 0.000 0.292 272 T C -2.486 172.366 174.700 0.255 0.000 0.972 272 T CA -1.354 60.855 62.100 0.183 0.000 0.967 272 T CB 1.919 70.879 68.868 0.154 0.000 0.926 272 T HN -0.054 nan 8.240 nan 0.000 0.459 273 P HA 0.109 nan 4.420 nan 0.000 0.265 273 P C -2.286 175.015 177.300 0.001 0.000 1.187 273 P CA -0.957 62.213 63.100 0.116 0.000 0.766 273 P CB -0.202 31.533 31.700 0.058 0.000 0.820 274 P HA 0.148 nan 4.420 nan 0.000 0.276 274 P C -0.686 176.443 177.300 -0.286 0.000 1.244 274 P CA -0.058 62.716 63.100 -0.544 0.000 0.801 274 P CB 0.817 31.779 31.700 -1.230 0.000 1.006 275 D N -0.117 120.123 120.400 -0.266 0.000 2.312 275 D HA 0.314 3.673 4.640 -2.134 0.000 0.248 275 D C 0.077 176.224 176.300 -0.255 0.000 1.086 275 D CA -0.068 53.823 54.000 -0.181 0.000 0.948 275 D CB 1.357 42.087 40.800 -0.116 0.000 1.162 275 D HN 0.192 nan 8.370 nan 0.000 0.446 276 V N -2.196 117.583 119.914 -0.225 0.000 2.960 276 V HA 0.461 3.301 4.120 -2.134 0.000 0.315 276 V C -0.352 175.595 176.094 -0.245 0.000 1.087 276 V CA -0.910 61.200 62.300 -0.318 0.000 0.982 276 V CB 1.964 33.576 31.823 -0.352 0.000 1.039 276 V HN 0.514 nan 8.190 nan 0.000 0.437 277 D N 0.055 120.289 120.400 -0.277 0.000 2.837 277 D HA -0.140 3.219 4.640 -2.134 0.000 0.230 277 D C 0.274 176.516 176.300 -0.096 0.000 1.152 277 D CA 1.060 54.943 54.000 -0.196 0.000 0.736 277 D CB -0.731 39.954 40.800 -0.191 0.000 1.084 277 D HN 0.810 nan 8.370 nan 0.000 0.429 278 Q N 0.088 119.848 119.800 -0.067 0.000 2.392 278 Q HA 0.110 3.170 4.340 -2.134 0.000 0.262 278 Q C 1.792 177.940 176.000 0.246 0.000 1.003 278 Q CA 0.373 56.225 55.803 0.082 0.000 0.888 278 Q CB 0.830 29.623 28.738 0.093 0.000 1.260 278 Q HN 0.607 nan 8.270 nan 0.000 0.435 279 E N 0.379 120.725 120.200 0.242 0.000 2.132 279 E HA 0.087 3.157 4.350 -2.134 0.000 0.193 279 E C -0.280 176.427 176.600 0.179 0.000 0.951 279 E CA 0.409 56.935 56.400 0.211 0.000 0.843 279 E CB 0.452 30.207 29.700 0.092 0.000 0.807 279 E HN 0.366 nan 8.360 nan 0.000 0.467 280 T N 1.194 115.837 114.554 0.148 0.000 2.971 280 T HA 0.412 3.482 4.350 -2.134 0.000 0.304 280 T C -1.559 173.254 174.700 0.187 0.000 1.038 280 T CA -0.868 61.209 62.100 -0.039 0.000 1.007 280 T CB 0.937 69.702 68.868 -0.170 0.000 1.055 280 T HN 0.349 nan 8.240 nan 0.000 0.451 281 W N 2.251 123.564 121.300 0.022 0.000 2.671 281 W HA 0.873 4.245 4.660 -2.146 0.000 0.360 281 W C -1.327 175.266 176.519 0.124 0.000 1.128 281 W CA -1.491 55.892 57.345 0.063 0.000 1.184 281 W CB 0.677 30.167 29.460 0.049 0.000 1.415 281 W HN 0.520 nan 8.180 nan 0.000 0.604 282 F N 2.096 122.152 119.950 0.177 0.000 2.507 282 F HA 0.660 5.197 4.527 0.017 0.000 0.325 282 F C -1.039 174.814 175.800 0.089 0.000 1.116 282 F CA -1.664 56.370 58.000 0.057 0.000 0.930 282 F CB 1.021 40.045 39.000 0.041 0.000 1.146 282 F HN 0.258 nan 8.300 nan 0.000 0.447 283 I N 8.310 128.513 120.570 -0.612 0.000 2.411 283 I HA 0.327 3.216 4.170 -2.134 0.000 0.284 283 I C -2.332 173.366 176.117 -0.699 0.000 1.012 283 I CA -2.126 58.927 61.300 -0.411 0.000 1.119 283 I CB 2.022 39.903 38.000 -0.198 0.000 1.261 283 I HN 0.379 nan 8.210 nan 0.000 0.448 284 P HA 0.089 nan 4.420 nan 0.000 0.274 284 P C 0.165 177.387 177.300 -0.130 0.000 1.231 284 P CA -0.081 62.854 63.100 -0.274 0.000 0.790 284 P CB 0.803 32.523 31.700 0.032 0.000 0.951 285 G N 0.462 109.219 108.800 -0.070 0.000 2.305 285 G HA2 0.313 2.993 3.960 -2.134 0.000 0.243 285 G HA3 0.313 2.993 3.960 -2.134 0.000 0.243 285 G C 0.969 175.889 174.900 0.034 0.000 1.288 285 G CA 0.321 45.412 45.100 -0.015 0.000 0.901 285 G HN 0.895 nan 8.290 nan 0.000 0.516 286 G N -0.254 108.582 108.800 0.060 0.000 2.134 286 G HA2 0.316 2.996 3.960 -2.134 0.000 0.209 286 G HA3 0.316 2.996 3.960 -2.134 0.000 0.209 286 G C 0.242 175.273 174.900 0.217 0.000 0.993 286 G CA 0.528 45.730 45.100 0.170 0.000 0.669 286 G HN 2.079 nan 8.290 nan 0.000 0.519 287 A N -1.237 121.646 122.820 0.104 0.000 2.593 287 A HA 1.116 4.156 4.320 -2.134 0.000 0.290 287 A C -0.164 177.446 177.584 0.043 0.000 1.126 287 A CA 0.191 52.278 52.037 0.084 0.000 0.695 287 A CB 1.280 20.307 19.000 0.045 0.000 1.290 287 A HN 2.100 nan 8.150 nan 0.000 0.414 288 A N -0.447 122.380 122.820 0.013 0.000 2.374 288 A HA 0.926 3.966 4.320 -2.134 0.000 0.317 288 A C 0.096 177.692 177.584 0.019 0.000 1.094 288 A CA -0.062 51.994 52.037 0.031 0.000 0.765 288 A CB 1.550 20.541 19.000 -0.016 0.000 1.268 288 A HN 2.193 nan 8.150 nan 0.000 0.438 289 G N -0.910 107.960 108.800 0.117 0.000 2.658 289 G HA2 0.834 3.514 3.960 -2.134 0.000 0.292 289 G HA3 0.834 3.514 3.960 -2.134 0.000 0.292 289 G C -0.853 174.188 174.900 0.234 0.000 1.320 289 G CA -0.078 45.120 45.100 0.162 0.000 0.933 289 G HN 1.779 nan 8.290 nan 0.000 0.476 290 A N -1.007 121.989 122.820 0.295 0.000 2.486 290 A HA 0.945 3.985 4.320 -2.134 0.000 0.300 290 A C -0.464 177.354 177.584 0.390 0.000 1.048 290 A CA -0.045 52.209 52.037 0.361 0.000 0.696 290 A CB 1.698 20.918 19.000 0.367 0.000 1.278 290 A HN 2.170 nan 8.150 nan 0.000 0.405 291 A N 1.001 124.001 122.820 0.300 0.000 2.393 291 A HA 0.786 3.826 4.320 -2.134 0.000 0.306 291 A C -1.442 176.307 177.584 0.275 0.000 1.050 291 A CA -0.382 51.710 52.037 0.092 0.000 0.724 291 A CB 0.922 19.785 19.000 -0.230 0.000 1.248 291 A HN 1.451 nan 8.150 nan 0.000 0.424 292 F N 2.242 122.276 119.950 0.139 0.000 2.458 292 F HA 0.707 3.952 4.527 -2.137 0.000 0.336 292 F C -1.226 174.678 175.800 0.173 0.000 1.114 292 F CA -0.516 57.612 58.000 0.213 0.000 0.987 292 F CB 1.436 40.641 39.000 0.340 0.000 1.130 292 F HN 0.609 nan 8.300 nan 0.000 0.458 293 Y N 3.294 123.481 120.300 -0.187 0.000 2.504 293 Y HA 0.475 3.747 4.550 -2.131 0.000 0.344 293 Y C -1.153 174.519 175.900 -0.381 0.000 1.023 293 Y CA -1.046 56.909 58.100 -0.242 0.000 1.020 293 Y CB 2.096 40.292 38.460 -0.440 0.000 1.282 293 Y HN 0.516 nan 8.280 nan 0.000 0.454 294 T N 6.991 120.991 114.554 -0.922 0.000 2.788 294 T HA 0.390 3.460 4.350 -2.134 0.000 0.296 294 T C -0.698 173.355 174.700 -1.080 0.000 1.009 294 T CA -0.307 61.384 62.100 -0.683 0.000 0.949 294 T CB -0.366 68.341 68.868 -0.268 0.000 0.946 294 T HN 0.364 nan 8.240 nan 0.000 0.453 295 F N 2.636 122.225 119.950 -0.603 0.000 2.572 295 F HA 0.116 3.364 4.527 -2.133 0.000 0.370 295 F C 1.794 177.475 175.800 -0.199 0.000 1.103 295 F CA 0.182 57.958 58.000 -0.373 0.000 1.286 295 F CB 0.766 39.659 39.000 -0.179 0.000 1.105 295 F HN 0.459 nan 8.300 nan 0.000 0.583 296 Q N 1.226 121.076 119.800 0.084 0.000 2.211 296 Q HA 0.170 3.229 4.340 -2.134 0.000 0.242 296 Q C -0.271 175.766 176.000 0.062 0.000 0.825 296 Q CA 0.313 56.143 55.803 0.046 0.000 0.951 296 Q CB 1.116 29.855 28.738 0.001 0.000 1.130 296 Q HN 0.619 nan 8.270 nan 0.000 0.496 297 Q N 0.989 120.908 119.800 0.199 0.000 2.372 297 Q HA 0.482 3.542 4.340 -2.134 0.000 0.273 297 Q C -2.487 173.725 176.000 0.353 0.000 1.078 297 Q CA -1.729 54.150 55.803 0.126 0.000 0.806 297 Q CB 3.047 31.763 28.738 -0.037 0.000 1.332 297 Q HN -0.009 nan 8.270 nan 0.000 0.435 298 P HA 0.607 nan 4.420 nan 0.000 0.281 298 P C -0.064 177.443 177.300 0.344 0.000 1.281 298 P CA 0.133 63.426 63.100 0.321 0.000 0.811 298 P CB 1.395 33.248 31.700 0.255 0.000 1.154 299 G N -0.607 108.345 108.800 0.254 0.000 2.362 299 G HA2 -0.036 2.644 3.960 -2.134 0.000 0.517 299 G HA3 -0.036 2.644 3.960 -2.134 0.000 0.517 299 G C -1.567 173.430 174.900 0.163 0.000 1.256 299 G CA -0.449 44.742 45.100 0.152 0.000 1.027 299 G HN 0.696 nan 8.290 nan 0.000 0.491 300 I N 0.047 120.647 120.570 0.049 0.000 2.385 300 I HA 0.756 3.646 4.170 -2.134 0.000 0.294 300 I C -0.763 175.382 176.117 0.047 0.000 0.988 300 I CA -1.100 60.252 61.300 0.086 0.000 1.265 300 I CB 0.813 38.780 38.000 -0.056 0.000 1.388 300 I HN 0.522 nan 8.210 nan 0.000 0.480 301 Y N 5.404 125.803 120.300 0.165 0.000 2.485 301 Y HA 0.702 3.971 4.550 -2.135 0.000 0.345 301 Y C 0.142 176.212 175.900 0.283 0.000 0.998 301 Y CA -0.854 57.386 58.100 0.234 0.000 1.059 301 Y CB 2.021 40.676 38.460 0.326 0.000 1.234 301 Y HN 0.574 nan 8.280 nan 0.000 0.461 302 A N 2.334 125.412 122.820 0.430 0.000 2.288 302 A HA 0.543 3.583 4.320 -2.134 0.000 0.320 302 A C -2.013 175.843 177.584 0.453 0.000 1.217 302 A CA -0.562 51.743 52.037 0.448 0.000 0.840 302 A CB 0.154 19.377 19.000 0.371 0.000 1.179 302 A HN 0.683 nan 8.150 nan 0.000 0.504 303 Y N 3.644 124.151 120.300 0.345 0.000 2.369 303 Y HA 0.516 3.788 4.550 -2.130 0.000 0.337 303 Y C -0.160 175.897 175.900 0.262 0.000 0.961 303 Y CA -0.567 57.700 58.100 0.277 0.000 1.186 303 Y CB 1.272 39.932 38.460 0.334 0.000 1.139 303 Y HN 0.842 nan 8.280 nan 0.000 0.494 304 V N 3.392 123.174 119.914 -0.219 0.000 3.141 304 V HA 0.578 3.418 4.120 -2.134 0.000 0.312 304 V C -1.051 174.909 176.094 -0.222 0.000 1.157 304 V CA -1.204 61.008 62.300 -0.148 0.000 1.041 304 V CB 2.038 33.713 31.823 -0.247 0.000 1.071 304 V HN 0.795 nan 8.190 nan 0.000 0.441 305 N N 1.190 119.823 118.700 -0.111 0.000 2.408 305 N HA 0.158 3.617 4.740 -2.134 0.000 0.257 305 N C 0.344 175.769 175.510 -0.141 0.000 1.064 305 N CA 0.012 52.992 53.050 -0.116 0.000 0.952 305 N CB 0.406 38.834 38.487 -0.099 0.000 1.093 305 N HN 0.966 nan 8.380 nan 0.000 0.490 306 H N 3.119 122.083 119.070 -0.177 0.000 2.612 306 H HA 0.012 3.286 4.556 -2.137 0.000 0.285 306 H C -0.310 174.991 175.328 -0.046 0.000 1.066 306 H CA 0.156 56.141 56.048 -0.105 0.000 1.180 306 H CB -0.055 29.640 29.762 -0.112 0.000 1.312 306 H HN 0.528 nan 8.280 nan 0.000 0.606 307 N N 1.405 120.113 118.700 0.014 0.000 2.469 307 N HA -0.007 3.453 4.740 -2.134 0.000 0.239 307 N C 1.078 176.557 175.510 -0.050 0.000 1.053 307 N CA -0.231 52.833 53.050 0.023 0.000 0.937 307 N CB 0.430 38.923 38.487 0.011 0.000 1.163 307 N HN 0.307 nan 8.380 nan 0.000 0.509 308 L N 3.567 124.762 121.223 -0.048 0.000 2.261 308 L HA -0.137 2.922 4.340 -2.134 0.000 0.216 308 L C 1.923 178.828 176.870 0.059 0.000 1.114 308 L CA 0.867 55.705 54.840 -0.003 0.000 0.777 308 L CB -0.174 41.908 42.059 0.037 0.000 0.910 308 L HN 0.579 nan 8.230 nan 0.000 0.440 309 I N -0.341 120.237 120.570 0.014 0.000 2.233 309 I HA -0.225 2.665 4.170 -2.134 0.000 0.243 309 I C 2.412 178.502 176.117 -0.044 0.000 1.093 309 I CA 1.245 62.549 61.300 0.006 0.000 1.380 309 I CB -0.272 37.726 38.000 -0.004 0.000 1.067 309 I HN 0.260 nan 8.210 nan 0.000 0.413 310 E N 1.132 121.284 120.200 -0.081 0.000 2.110 310 E HA -0.189 2.880 4.350 -2.134 0.000 0.193 310 E C 2.339 178.798 176.600 -0.235 0.000 0.988 310 E CA 1.265 57.583 56.400 -0.138 0.000 0.804 310 E CB -0.158 29.468 29.700 -0.124 0.000 0.745 310 E HN 0.516 nan 8.360 nan 0.000 0.458 311 A N 0.732 123.377 122.820 -0.292 0.000 1.855 311 A HA -0.112 2.928 4.320 -2.134 0.000 0.215 311 A C 1.784 178.987 177.584 -0.634 0.000 1.191 311 A CA 1.158 52.862 52.037 -0.553 0.000 0.613 311 A CB -0.572 17.988 19.000 -0.733 0.000 0.829 311 A HN 0.185 nan 8.150 nan 0.000 0.442 312 F N -0.871 119.002 119.950 -0.128 0.000 2.619 312 F HA 0.141 3.388 4.527 -2.134 0.000 0.293 312 F C 2.350 178.098 175.800 -0.088 0.000 1.119 312 F CA 0.613 58.555 58.000 -0.097 0.000 1.445 312 F CB 0.357 39.311 39.000 -0.077 0.000 1.119 312 F HN 0.129 nan 8.300 nan 0.000 0.573 313 E N -0.387 119.833 120.200 0.032 0.000 2.244 313 E HA 0.100 3.170 4.350 -2.134 0.000 0.196 313 E C 1.827 178.380 176.600 -0.078 0.000 0.939 313 E CA 0.564 56.957 56.400 -0.010 0.000 0.884 313 E CB 0.076 29.769 29.700 -0.011 0.000 0.850 313 E HN 0.248 nan 8.360 nan 0.000 0.481 314 L N -0.764 120.386 121.223 -0.121 0.000 2.513 314 L HA 0.267 3.327 4.340 -2.134 0.000 0.222 314 L C 1.492 178.261 176.870 -0.168 0.000 1.096 314 L CA 1.136 55.879 54.840 -0.162 0.000 0.857 314 L CB 0.216 42.181 42.059 -0.157 0.000 1.026 314 L HN 0.287 nan 8.230 nan 0.000 0.469 315 G N -1.339 107.333 108.800 -0.213 0.000 2.205 315 G HA2 -0.157 2.523 3.960 -2.134 0.000 0.180 315 G HA3 -0.157 2.523 3.960 -2.134 0.000 0.180 315 G C 0.677 175.303 174.900 -0.457 0.000 1.004 315 G CA -0.091 44.859 45.100 -0.251 0.000 0.670 315 G HN 0.449 nan 8.290 nan 0.000 0.496 316 A N 0.343 122.807 122.820 -0.593 0.000 3.048 316 A HA 0.814 3.854 4.320 -2.134 0.000 0.264 316 A C 0.734 177.712 177.584 -1.009 0.000 1.796 316 A CA 1.329 52.724 52.037 -1.070 0.000 1.445 316 A CB -0.829 17.712 19.000 -0.764 0.000 1.074 316 A HN 2.056 nan 8.150 nan 0.000 0.621 317 A N 0.365 122.729 122.820 -0.760 0.000 2.459 317 A HA 0.818 3.858 4.320 -2.134 0.000 0.296 317 A C -0.277 177.291 177.584 -0.026 0.000 1.039 317 A CA 0.190 52.036 52.037 -0.318 0.000 0.698 317 A CB 1.083 19.779 19.000 -0.506 0.000 1.261 317 A HN 1.763 nan 8.150 nan 0.000 0.405 318 A N 1.583 124.561 122.820 0.263 0.000 2.435 318 A HA 0.905 3.945 4.320 -2.134 0.000 0.296 318 A C -0.752 176.977 177.584 0.242 0.000 1.147 318 A CA -0.547 51.594 52.037 0.174 0.000 0.775 318 A CB 0.995 20.155 19.000 0.266 0.000 1.340 318 A HN 0.964 nan 8.150 nan 0.000 0.427 319 H N -1.230 117.883 119.070 0.071 0.000 2.679 319 H HA 0.625 3.900 4.556 -2.135 0.000 0.367 319 H C -1.819 173.486 175.328 -0.038 0.000 1.162 319 H CA -0.430 55.682 56.048 0.107 0.000 1.181 319 H CB 2.027 31.834 29.762 0.075 0.000 1.693 319 H HN 0.498 nan 8.280 nan 0.000 0.538 320 F N 1.580 121.658 119.950 0.213 0.000 2.529 320 F HA 0.271 3.516 4.527 -2.136 0.000 0.320 320 F C -0.221 175.634 175.800 0.093 0.000 1.118 320 F CA -0.727 57.312 58.000 0.064 0.000 0.915 320 F CB 1.749 40.787 39.000 0.064 0.000 1.161 320 F HN 0.197 nan 8.300 nan 0.000 0.445 321 K N 4.707 125.207 120.400 0.167 0.000 2.339 321 K HA 0.623 3.662 4.320 -2.134 0.000 0.264 321 K C -1.805 174.840 176.600 0.075 0.000 0.986 321 K CA -0.327 56.037 56.287 0.128 0.000 0.866 321 K CB 1.445 33.990 32.500 0.075 0.000 1.103 321 K HN 0.496 nan 8.250 nan 0.000 0.441 322 V N 3.488 123.455 119.914 0.088 0.000 2.495 322 V HA 0.336 3.176 4.120 -2.134 0.000 0.298 322 V C 0.316 176.449 176.094 0.064 0.000 1.031 322 V CA -0.817 61.471 62.300 -0.020 0.000 0.871 322 V CB 1.656 33.390 31.823 -0.149 0.000 0.988 322 V HN 0.919 nan 8.190 nan 0.000 0.432 323 T N 1.044 115.622 114.554 0.040 0.000 2.944 323 T HA 0.943 4.013 4.350 -2.134 0.000 0.284 323 T C 0.187 174.934 174.700 0.079 0.000 1.010 323 T CA 0.080 62.220 62.100 0.067 0.000 1.025 323 T CB 1.829 70.729 68.868 0.053 0.000 1.079 323 T HN 1.751 nan 8.240 nan 0.000 0.516 324 G N 0.659 109.514 108.800 0.092 0.000 2.346 324 G HA2 0.249 2.929 3.960 -2.134 0.000 0.294 324 G HA3 0.249 2.929 3.960 -2.134 0.000 0.294 324 G C -1.771 173.203 174.900 0.123 0.000 1.294 324 G CA -1.037 44.121 45.100 0.096 0.000 0.962 324 G HN 0.875 nan 8.290 nan 0.000 0.508 325 E N -0.145 120.125 120.200 0.118 0.000 2.204 325 E HA 0.327 3.397 4.350 -2.134 0.000 0.276 325 E C -0.272 176.441 176.600 0.189 0.000 0.974 325 E CA -0.756 55.733 56.400 0.148 0.000 0.815 325 E CB 1.933 31.697 29.700 0.106 0.000 1.119 325 E HN 0.518 nan 8.360 nan 0.000 0.393 326 W N 3.692 125.023 121.300 0.050 0.000 2.210 326 W HA 0.074 3.453 4.660 -2.134 0.000 0.330 326 W C -0.402 176.148 176.519 0.051 0.000 1.334 326 W CA 0.002 57.379 57.345 0.053 0.000 1.227 326 W CB 0.786 30.270 29.460 0.040 0.000 1.178 326 W HN 0.447 nan 8.180 nan 0.000 0.560 327 N N 4.555 122.898 118.700 -0.595 0.000 2.546 327 N HA 0.016 3.476 4.740 -2.134 0.000 0.238 327 N C 0.320 175.560 175.510 -0.450 0.000 0.984 327 N CA -0.036 52.785 53.050 -0.382 0.000 0.935 327 N CB 0.537 38.837 38.487 -0.311 0.000 1.122 327 N HN 0.363 nan 8.380 nan 0.000 0.510 328 D N 1.453 121.824 120.400 -0.049 0.000 2.312 328 D HA -0.134 3.226 4.640 -2.134 0.000 0.211 328 D C 0.852 177.183 176.300 0.051 0.000 0.964 328 D CA 0.657 54.738 54.000 0.135 0.000 0.877 328 D CB 0.406 41.337 40.800 0.219 0.000 0.924 328 D HN 0.617 nan 8.370 nan 0.000 0.515 329 D N 0.379 120.771 120.400 -0.012 0.000 2.117 329 D HA -0.068 3.292 4.640 -2.134 0.000 0.198 329 D C 2.221 178.509 176.300 -0.020 0.000 0.982 329 D CA 0.553 54.549 54.000 -0.006 0.000 0.828 329 D CB -0.047 40.743 40.800 -0.015 0.000 0.967 329 D HN 0.159 nan 8.370 nan 0.000 0.464 330 L N -1.051 120.125 121.223 -0.078 0.000 2.156 330 L HA 0.086 3.146 4.340 -2.134 0.000 0.208 330 L C 1.172 178.023 176.870 -0.031 0.000 1.095 330 L CA 0.460 55.255 54.840 -0.074 0.000 0.770 330 L CB -0.026 41.946 42.059 -0.145 0.000 0.914 330 L HN 0.159 nan 8.230 nan 0.000 0.439 331 M N -1.359 118.232 119.600 -0.014 0.000 2.389 331 M HA 0.275 3.474 4.480 -2.134 0.000 0.291 331 M C -1.532 174.970 176.300 0.337 0.000 1.128 331 M CA -0.139 55.247 55.300 0.143 0.000 0.942 331 M CB 2.223 34.933 32.600 0.182 0.000 1.783 331 M HN -0.233 nan 8.290 nan 0.000 0.501 332 T N 1.399 116.115 114.554 0.270 0.000 2.932 332 T HA 0.439 3.509 4.350 -2.134 0.000 0.318 332 T C -1.575 173.214 174.700 0.148 0.000 1.265 332 T CA -0.363 61.898 62.100 0.270 0.000 1.036 332 T CB 1.936 70.928 68.868 0.208 0.000 1.209 332 T HN 0.678 nan 8.240 nan 0.000 0.484 333 S N 3.067 118.820 115.700 0.087 0.000 2.411 333 S HA 0.334 3.524 4.470 -2.134 0.000 0.304 333 S C 1.351 175.970 174.600 0.030 0.000 1.098 333 S CA -0.664 57.557 58.200 0.035 0.000 1.068 333 S CB -0.029 63.160 63.200 -0.019 0.000 1.032 333 S HN 0.541 nan 8.310 nan 0.000 0.511 334 V N 5.093 125.029 119.914 0.036 0.000 2.379 334 V HA 0.090 2.930 4.120 -2.134 0.000 0.245 334 V C 0.657 176.760 176.094 0.015 0.000 1.044 334 V CA 1.083 63.400 62.300 0.029 0.000 1.036 334 V CB -0.394 31.447 31.823 0.031 0.000 0.664 334 V HN 0.739 nan 8.190 nan 0.000 0.453 335 L N 0.230 121.459 121.223 0.010 0.000 2.446 335 L HA 0.773 3.833 4.340 -2.134 0.000 0.268 335 L C -0.067 176.800 176.870 -0.004 0.000 0.975 335 L CA -0.509 54.333 54.840 0.002 0.000 0.848 335 L CB 0.980 43.042 42.059 0.004 0.000 1.225 335 L HN 0.041 nan 8.230 nan 0.000 0.410 336 A N 5.609 128.422 122.820 -0.013 0.000 2.425 336 A HA 0.595 3.635 4.320 -2.134 0.000 0.242 336 A C -2.209 175.365 177.584 -0.018 0.000 1.077 336 A CA -0.932 51.093 52.037 -0.021 0.000 0.781 336 A CB -0.733 18.248 19.000 -0.031 0.000 1.020 336 A HN 0.681 nan 8.150 nan 0.000 0.494 337 P HA 0.076 nan 4.420 nan 0.000 0.257 337 P C -0.419 176.872 177.300 -0.016 0.000 1.162 337 P CA 1.004 64.094 63.100 -0.018 0.000 0.762 337 P CB 0.240 31.927 31.700 -0.022 0.000 0.753 338 S N 1.533 117.225 115.700 -0.012 0.000 2.570 338 S HA 0.668 3.858 4.470 -2.134 0.000 0.270 338 S C -0.110 174.484 174.600 -0.009 0.000 1.149 338 S CA -0.917 57.276 58.200 -0.011 0.000 0.837 338 S CB 1.211 64.405 63.200 -0.010 0.000 1.124 338 S HN 0.448 nan 8.310 nan 0.000 0.465 339 G N 1.100 109.895 108.800 -0.009 0.000 2.380 339 G HA2 0.422 3.101 3.960 -2.134 0.000 0.242 339 G HA3 0.422 3.101 3.960 -2.134 0.000 0.242 339 G C -0.088 174.809 174.900 -0.006 0.000 1.298 339 G CA -0.228 44.868 45.100 -0.008 0.000 0.878 339 G HN 0.784 nan 8.290 nan 0.000 0.542 340 T N 2.910 117.461 114.554 -0.005 0.000 2.817 340 T HA 0.106 3.175 4.350 -2.134 0.000 0.295 340 T C 0.987 175.685 174.700 -0.004 0.000 0.958 340 T CA 0.299 62.396 62.100 -0.004 0.000 1.157 340 T CB 0.290 69.156 68.868 -0.004 0.000 0.898 340 T HN 0.304 nan 8.240 nan 0.000 0.536 341 I N 4.561 125.129 120.570 -0.003 0.000 2.389 341 I HA 0.125 3.015 4.170 -2.134 0.000 0.295 341 I C 1.084 177.199 176.117 -0.002 0.000 1.117 341 I CA -0.050 61.248 61.300 -0.003 0.000 1.317 341 I CB -0.000 37.998 38.000 -0.002 0.000 1.431 341 I HN 0.613 nan 8.210 nan 0.000 0.521 342 E N 0.000 120.198 120.200 -0.003 0.000 2.725 342 E HA 0.000 3.070 4.350 -2.134 0.000 0.291 342 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 342 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440